smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)cc1 886757 NRDVZAZQEPQUAK-YCRPNKLZSA-N 398.532 4.176 0 40 GIAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C)ncnc32)cc1 1346372 UWJFBKWGYZDIEG-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)Nc4cccc(F)c4)C3)n2)cc1 1362885 LHAYUVGROSEIGY-HNNXBMFYSA-N 396.422 4.296 0 40 GIAB O=C(N[C@@H]1CC(c2ccccc2)(c2ccccc2)OC1=O)OCc1ccccc1 1868709 ZEVQPWWNUFPVMD-OAQYLSRUSA-N 387.435 4.172 0 40 GIAB CCCCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1OCC 2160028 DUSGPTPISNMFNW-ZROIWOOFSA-N 382.254 4.343 0 40 GIAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC1CCCCC1 3249974 PQPGOIWPPVEMTH-FOWTUZBSSA-N 375.515 4.342 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1 3319907 GFPOJEDWUOLGNL-AWEZNQCLSA-N 379.412 4.102 0 40 GIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2cccc(Cl)c2)C1=O 3322547 OZDUYLCHIRFINP-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB COc1cc(C2=N/C(=C/c3ccc4ccccc4c3)C(=O)O2)cc(OC)c1OC 3657046 SILLMHSPTOCXGG-WOJGMQOQSA-N 389.407 4.210 0 40 GIAB Cc1cc2cc(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c(=O)[nH]c2cc1C 3911675 WCSBNDBRILOHHN-UHFFFAOYSA-N 378.516 4.020 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 4161385 HTKAKPHJPVOKCJ-UHFFFAOYSA-N 381.505 4.179 0 40 GIAB O=C1N[C@H](/C=C/c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525922 GKBSEDVGSXVRTP-SGQUHAKNSA-N 391.496 4.094 0 40 GIAB COc1cc(C(=O)OCc2cccc(Br)c2)cc(Cl)c1OC 4799874 CCEPEVHBPPUMPQ-UHFFFAOYSA-N 385.641 4.477 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(NCc2ccccc2)s1 4997394 UNQYKZPYXURNST-OAHLLOKOSA-N 376.551 4.033 0 40 GIAB COCc1c(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)oc2ccccc12 5198973 AMQVRGHFIKKEED-UHFFFAOYSA-N 394.379 4.057 0 40 GIAB CC(C)c1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1 5250051 PHBLHHPBEBMJCP-OAHLLOKOSA-N 389.293 4.362 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccnn3C3CCCC3)[nH]c2c1 5667406 YTHYRYUYBFQCHX-UHFFFAOYSA-N 385.493 4.004 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 5710681 IPLIBOCWCCYHBR-KRWDZBQOSA-N 376.456 4.082 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1 6065243 WJJDJDIICLRGKY-RUDMXATFSA-N 380.227 4.197 0 40 GIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Oc1ccc2c(c1)OCO2 6566708 OSLFIBUCLIQYPE-UHFFFAOYSA-N 375.591 4.360 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1F 6711171 IOKCRXVUXMRDAG-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CCOc1ccc2nc(NC(=O)c3nc(SC)ncc3Cl)sc2c1 6810474 PYBSEANUJKQVEA-UHFFFAOYSA-N 380.882 4.113 0 40 GIAB O=C(COc1c(Cl)cccc1Cl)NC(=O)NC12CC3CC(CC(C3)C1)C2 6918406 VNNMNHHPTMNLES-UHFFFAOYSA-N 397.302 4.167 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1C 7050185 JIRQUMJYSPDACY-SFHVURJKSA-N 383.517 4.145 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1C(=O)c1ccccc1 7116598 FTZNWWREVBBYKC-UHFFFAOYSA-N 384.435 4.297 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)NCCC(c1ccccc1)c1ccccc1 7288790 RYMZTOOHMLAHDY-UHFFFAOYSA-N 393.512 4.378 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 7652611 LFUPTVPBFLQDRJ-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CCCCC1 7763555 SHGORPMTECNCHX-UHFFFAOYSA-N 376.551 4.225 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 7778716 WXLSQRLRAZOYHO-DZGCQCFKSA-N 392.377 4.133 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(C)c(C(=O)Nc3ccccc3)s2)cc1 7845791 FEQQMQLVWNZHFL-UHFFFAOYSA-N 379.485 4.447 0 40 GIAB Cc1ccc(C)c(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 7928829 MWNNLFSSJBOOPI-CQSZACIVSA-N 388.261 4.024 0 40 GIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 8721420 BFGXQNXHUYZNMA-UHFFFAOYSA-N 399.922 4.479 0 40 GIAB O=C(CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccco1 8750766 OXDMFXFODSBYOJ-UHFFFAOYSA-N 398.875 4.333 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2F)cc1 9227795 YTSFZTPLLBBLAP-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)[C@H](c2ccccc2)C1 9513267 TUKIZYSTUZROJS-QFIPXVFZSA-N 381.483 4.185 0 40 GIAB COc1ccc(-c2cc(NC(=O)CCc3c(C)nn(C)c3C)ccc2OC)cc1 10865765 RJXZSULMQIJZKR-UHFFFAOYSA-N 393.487 4.292 0 40 GIAB Cc1cccc(COC(=O)c2ccccc2-n2ncc(Cl)c(Cl)c2=O)c1 11249202 LFZLIKFVZAVHKK-UHFFFAOYSA-N 389.238 4.205 0 40 GIAB Cc1cc(OCCSc2nc3ccccc3n2CC(=O)O)ccc1Cl 12062267 FGSWMMRHNQEBQB-UHFFFAOYSA-N 376.865 4.254 0 40 GIAB COc1cccc(CN2Cc3ccccc3OC3(CCC(CO)CC3)C2)c1OC 12122578 YJXTYVPWCFJNSX-UHFFFAOYSA-N 397.515 4.020 0 40 GIAB O=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccccc1Cl 12440951 HZITUKJTMSRDID-UHFFFAOYSA-N 385.826 4.122 0 40 GIAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)s1 12544214 JFVXTYVHSMWNFP-UHFFFAOYSA-N 383.439 4.079 0 40 GIAB COc1ccc(C2=NN=C(NC3CCCCC3)SC2)cc1Br 12797687 NLZMNPHOCMLIOM-UHFFFAOYSA-N 382.327 4.187 0 40 GIAB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 13550531 SWYURFNMJQNPLE-ULBZPVTCSA-N 395.458 4.482 0 40 GIAB biogenic CSCC[C@@H](NC(=O)Cc1cccc2ccccc12)c1nnc2ccccn12 14187032 KXXPZRGQQNTRKK-LJQANCHMSA-N 390.512 4.036 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)Cc2nc(-c3ccccc3)oc2C)cc1 14848262 CUSILKNQHJLHLF-SDNWHVSQSA-N 390.439 4.408 0 40 GIAB COc1cc(OC)c(C(=O)Nc2ccc(C)cc2Br)cc1OC 15316179 LICZFXPWDMWRHO-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 17144187 NVFLBRRDKKIXGB-USBNGQNGSA-N 392.475 4.150 0 40 GIAB Cc1ccc2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)nn3C)[nH]c2c1 19221489 CYIZABNXELQICD-QGZVFWFLSA-N 379.508 4.270 0 40 GIAB CCN1CCN(Cc2ccccc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O 19527761 HCTGDHXYBQFLNH-DEOSSOPVSA-N 399.538 4.272 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 19560776 HUTOEIGRDCLMSY-ZDUSSCGKSA-N 393.468 4.014 0 40 GIAB CCc1noc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20892708 ZUHQHANBZZDVLS-UHFFFAOYSA-N 389.499 4.093 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22182848 ZQCGDKBGRFYMPL-UHFFFAOYSA-N 399.466 4.046 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)CCC(C)C 22512902 LRTJBCRLTFYZHV-YOEHRIQHSA-N 384.973 4.132 0 40 GIAB C[C@@H](OC(=O)c1ccccc1SC(F)F)C(=O)N1CCc2ccccc21 23223847 PTBRFTUFAABGRS-GFCCVEGCSA-N 377.412 4.136 0 40 GIAB CC(=O)c1ccccc1OCC[S@@](=O)Cc1nc(-c2ccccc2)oc1C 24757263 YQTCDRIDYRDJKM-MHZLTWQESA-N 383.469 4.180 0 40 GIAB COc1cc(CN(C)Cc2nc(-c3cccs3)no2)ccc1OC(F)F 24799603 LZDUMAAJBKZJBW-UHFFFAOYSA-N 381.404 4.040 0 40 GIAB CCOc1ccc(CCC2CCN(C(=O)c3cccc4cn[nH]c34)CC2)cc1 25609934 CMEAVUNPCOMJMH-UHFFFAOYSA-N 377.488 4.447 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21 27822973 ZCMHXUJAMGGNKO-UHFFFAOYSA-N 393.896 4.199 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 27824475 AEEBBLMMEQYHIX-GJZGRUSLSA-N 389.945 4.015 0 40 GIAB COc1cc(C(=O)N(Cc2ccccc2F)c2ccccn2)cc(OC)c1OC 28286869 BVYBIABSJGGVST-UHFFFAOYSA-N 396.418 4.094 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(C)CCOc1ccccc1F 29141235 UZSYICFGLJAXRP-ZDUSSCGKSA-N 384.373 4.182 0 40 GIAB Cc1cc([C@@H]2CCCN2C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)no1 29246337 PSBNCYDEMCWHKK-AWEZNQCLSA-N 375.494 4.315 0 40 GIAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1cc(F)cc(F)c1 32775997 FPUMUWBEDXCDHO-UHFFFAOYSA-N 379.359 4.496 0 40 GIAB Cc1nc(SCc2noc(-c3cccs3)n2)n(C[C@@H]2CCCO2)c1C 32837662 LIBKBEJELGPYNV-ZDUSSCGKSA-N 376.507 4.083 0 40 GIAB COc1ccccc1NC(=O)N1CCC(n2c(C)nc3cc(F)ccc32)CC1 35314471 SUIKUXQIHYBUEL-UHFFFAOYSA-N 382.439 4.361 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]21C 36371002 GRLKBPPYPIEWDD-HXPUXFKHSA-N 384.516 4.431 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 38834615 MNENILMLGWFGIN-UHFFFAOYSA-N 380.488 4.348 0 40 GIAB O=C(Nc1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2cccs2)C1 40058948 RLFZXPDNJWODIV-QGZVFWFLSA-N 390.508 4.491 0 40 GIAB CC(C)c1ccc(CCNC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 40071209 MZYCRSUCROJYKU-OAQYLSRUSA-N 394.494 4.314 0 40 GIAB CCn1c(SCc2cc(=O)c3cc(F)ccc3[nH]2)nnc1-c1cccs1 41108677 NQSXUWMVOUEZBU-UHFFFAOYSA-N 386.477 4.299 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875454 PSAFSLMBNOLTAH-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB C[C@H](c1ccccn1)N(C1CC1)S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 48309381 OVZQZUTYVGWKAA-LLVKDONJSA-N 388.386 4.154 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)Nc1ccc(N2C(=O)CCCC2=O)cc1 48364017 VVDSIYOBQFVLDX-UHFFFAOYSA-N 385.851 4.047 0 40 GIAB Cc1cc(Nc2ccc(NC(=O)Cc3cccs3)cc2)nc(N2CCCC2)n1 49028132 JZYMLXZKIIYTGH-UHFFFAOYSA-N 393.516 4.372 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1cccc(OC)c1)CO3 55393766 QNNBRHOISYUCQR-UHFFFAOYSA-N 379.456 4.415 0 40 GIAB CN(C)c1c(Cl)cccc1NS(=O)(=O)c1ccccc1OC(F)(F)F 65518291 NKQSZSBSYUMYFH-UHFFFAOYSA-N 394.802 4.105 0 40 GIAB COCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(C)cc3[nH]2)C[C@H]1C(C)C 72320845 KPCXGZRWVBHPGU-FHWLQOOXSA-N 383.536 4.031 0 40 GIAB biogenic,in-vitro Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)c4ccccc4)CCNC3=O)cc2)c1 72391036 TYEOEJCSPZOEPW-DEOSSOPVSA-N 398.506 4.093 0 40 GIAB COc1cccc(OC)c1OC[C@H](O)CN[C@@H](c1ccccc1)C1CCCCC1 95376654 KQCFTNQIPPTXNK-OFNKIYASSA-N 399.531 4.355 0 40 GIAB Cn1ccc2c(NC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)cccc21 95472831 VPVQXGKDAOWRTB-UHFFFAOYSA-N 379.460 4.455 0 40 GIAB Cc1nnc(NC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)s1 95473241 NAQGAURRRQMILN-UHFFFAOYSA-N 397.456 4.196 0 40 GIAB CNC(=O)c1ccc(/C=C2/CCCc3c2nc2ccc(C)cc2c3C(=O)O)cc1 95948422 NNBQFOLRRUYFLK-LGMDPLHJSA-N 386.451 4.478 0 40 GIAB CCCCN(CC)C(=O)[C@@H]1c2c(ncn2C(C)C)CCN1Cc1ccccc1 96037526 WFZTVSDHTJHCQR-QFIPXVFZSA-N 382.552 4.212 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)ccc1OC 100763558 VPPNDIONRXIOFZ-VXKWHMMOSA-N 399.506 4.385 0 40 GIAB CCC[C@H](C)Nc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)O 217613417 IXRVZHLXQYEOJE-LSDHHAIUSA-N 390.505 4.025 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 222673759 SXUNZVPPFJBXBL-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223010875 UBVASCFTKHHJPK-NRFANRHFSA-N 396.531 4.051 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223141782 AOPOWEWVYPLUMP-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB CCCC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC 223315657 MDQKVFVXKVZZBV-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)Oc1cccc2c1CCCC2 224316215 LXQNYTFEHFMUMB-KRWDZBQOSA-N 389.499 4.143 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225048089 HLYJTRDQNUHUJK-CYBMUJFWSA-N 378.453 4.159 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccccc2)c(C)c1 225290924 HUFVMBRJIYHREY-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCC[C@@H](C)C1 225635350 CBQJPURPEFSDTG-XXBNENTESA-N 388.552 4.331 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225733544 VCIAGANGMZZCKS-INIZCTEOSA-N 398.812 4.366 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC 225806248 KVDKSJOLQJAFRK-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 243895616 RRKUZSRRZGEMQH-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257343032 ZRDVRAHASOSKAO-SFHVURJKSA-N 394.446 4.190 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 408583794 KFKRLANMMYITKT-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1c1cccc(Cl)c1 409107764 UKSKJPAWCWIBQE-LDADJPATSA-N 381.794 4.367 0 40 GIAB O=C1N/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1c1ccc(Cl)cc1 409166291 CUYJSUWQVLNHFE-AWNIVKPZSA-N 383.618 4.450 0 40 GIAB O=C(c1ccc(Cl)cc1)C1CCN([C@H](C(=O)O)c2ccccc2F)CC1 567742684 QCTPBFIGHOMHFC-SFHVURJKSA-N 375.827 4.200 0 40 GIAB O=C(NCCn1cc(-c2ccoc2)cn1)C1(c2ccc(Cl)cc2)CCCC1 575614804 IRTCHBOOBGQMLH-UHFFFAOYSA-N 383.879 4.425 0 40 GIAB O=C(NCc1ccc2sccc2c1)[C@H](c1ccccc1)N1CCCCC1=O 585085100 FCQOZFDOEWHLNO-NRFANRHFSA-N 378.497 4.271 0 40 GIAB O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)c1ocnc1C(F)F 606445954 LDCGBGLLTRPBAA-ZWKOTPCHSA-N 397.425 4.010 0 40 GIAB CO[C@H](C(=O)NCc1oc2ccc(Cl)cc2c1-c1ccccc1)[C@@H]1CCOC1 616315465 KDVPEWNJKQRPLR-VFNWGFHPSA-N 399.874 4.421 0 40 GIAB CCn1cc([C@@H]2OCCC[C@H]2C(=O)N2CCCCc3cc(Cl)ccc32)cn1 622959965 SLZODMRGWLQKIJ-QUCCMNQESA-N 387.911 4.394 0 40 GIAB CC1(C)C[C@@]1(NC(=O)Nc1cccc(N2C(=O)CCCC2=O)c1)c1ccccc1 666964464 FMGBCLVTOLJVIQ-HSZRJFAPSA-N 391.471 4.177 0 40 GIAB O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2 823157 AWRKIIVJEZHVHI-UHFFFAOYSA-N 386.499 4.353 0 40 GIAB COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(Br)cc1 984336 WTZUBLMXFORVSB-ICSRJNTNSA-N 399.288 4.328 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1csc2c1CC[C@H](C)C2 2636512 NRLFLFHHEZVMOS-NSHDSACASA-N 393.892 4.330 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3nnnc3N2)cc1 2915360 SUWNOPUJQADAOS-HOTGVXAUSA-N 376.247 4.135 0 40 GIAB CC1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 3392203 PBULYFIAQJRACV-UHFFFAOYSA-N 394.496 4.379 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)n2c2ccccc12 3444905 LXLLILXDPXJWEY-AWEZNQCLSA-N 394.475 4.300 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)C[C@@H](C)Sc2ccccc21 4162739 KRJWIIHHBCQYRI-GFCCVEGCSA-N 390.892 4.205 0 40 GIAB CCCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccncc1 4169771 IXEVSIKZYQBMJQ-UHFFFAOYSA-N 382.489 4.124 0 40 GIAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3cccs3)c3ccccc32)c1 4556273 KMFUIPQKTUKESC-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB O[C@@H](CCN1CCCCCC1)c1ccc([C@@H](O)CCN2CCCCCC2)cc1 4729711 QHCZNMCBCSOTAT-ZEQRLZLVSA-N 388.596 4.286 0 40 GIAB Cc1cc2oc(=O)sc2cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 4914167 GHTHUSNROQWQNS-UHFFFAOYSA-N 377.487 4.261 0 40 GIAB CCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1 5115398 DKRGNIOTAGAJLV-UHFFFAOYSA-N 381.545 4.386 0 40 GIAB CC(C)Oc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)cc1 6345823 ZVKCRRBWLVCNPU-KRWDZBQOSA-N 396.487 4.253 0 40 GIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)c2ccccc12 6642988 LZDFIMUBKGSALE-HXUWFJFHSA-N 381.859 4.189 0 40 GIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cccc(C)c1 6758701 GESGFWALOFVEGQ-UHFFFAOYSA-N 385.851 4.126 0 40 GIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 6907860 CLSAHDLXYXTWAA-AWEZNQCLSA-N 394.500 4.070 0 40 GIAB COC(=O)c1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@H]1CCO[C@@H]21 6950718 FWFRSOFDYRAZPT-HFTRVMKXSA-N 388.261 4.480 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)s1 7387555 JDBBSEUYRDINIF-UHFFFAOYSA-N 393.921 4.392 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1F 8156459 XJDVOOZPDWLBNH-GFCCVEGCSA-N 384.373 4.312 0 40 GIAB O=C(Nc1ccccc1)N1CCC(C(=O)N(Cc2ccc(F)cc2)C2CC2)CC1 8265657 JBDPNHUYFVCZFK-UHFFFAOYSA-N 395.478 4.261 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OCc2cscn2)cc1 8328716 MLTGTULDQNHOIY-UHFFFAOYSA-N 382.441 4.136 0 40 GIAB Cc1nc(Nc2nc(C)c3ccccc3n2)[nH]c(=O)c1Cc1ccccc1Cl 8990491 FFEGMJBNYNEWGG-UHFFFAOYSA-N 391.862 4.318 0 40 GIAB CC(C)c1ccc(OCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9421186 NHPBUNJUYAYOMJ-UHFFFAOYSA-N 377.488 4.471 0 40 GIAB O=C(CNc1ncnc2cc(-c3ccc(Cl)cc3)sc12)NCc1ccco1 9866560 IRXJHFFVRYRTHA-UHFFFAOYSA-N 398.875 4.333 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC(c2ncncc2-c2ccncc2)CC1 12088658 DNXMTSYWLWDKLZ-UHFFFAOYSA-N 377.423 4.089 0 40 GIAB O=C(CCNC(=O)c1ccsc1)Nc1cccc(/C=C/c2ccccn2)c1 12107832 OBZFPAYYSGGOOZ-BQYQJAHWSA-N 377.469 4.072 0 40 GIAB CCN1C(=O)[C@@]2(NCCc3c2c(C)n(-c2ccccc2)c3C)c2cc(C)ccc21 12588817 VICRXRBHONNRQO-RUZDIDTESA-N 385.511 4.158 0 40 GIAB CCOc1cccc2cc([C@H](C)NS(=O)(=O)c3ccc(C(C)=O)cc3)oc12 12763966 YGVBKOBEVSZZAA-ZDUSSCGKSA-N 387.457 4.074 0 40 GIAB COc1cc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc(OC)c1 12821238 NGKIEGKNNUPQCI-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1 12930824 HNEKEEDOSDHTSH-AVRDEDQJSA-N 396.531 4.335 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)Nc2ccccc2)CC1 12999786 FJAMTVOPDXFTIU-UHFFFAOYSA-N 381.520 4.016 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)NCc3ccc(OC)cc3)s2)ccn1 13693695 GDMLWXPKHPDHQZ-UHFFFAOYSA-N 381.501 4.405 0 40 GIAB COc1ccc(-c2nnc(SCc3cccc(Cl)c3)n2C)cc1OC 14083273 NPRZPYJLGQOTRQ-UHFFFAOYSA-N 375.881 4.445 0 40 GIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N[C@@H](C)c3cccs3)cc2C1=O 14602669 FPMIWCNIRRVRLB-AWEZNQCLSA-N 390.464 4.348 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)NC[C@H](c1ccco1)N1CCCCC1 15988773 XHOBVJFSAQTGBR-QGZVFWFLSA-N 381.303 4.472 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 16778368 GDHNADNBCPVKER-HNNXBMFYSA-N 397.327 4.321 0 40 GIAB COc1cc(Cl)c(S(=O)(=O)n2cc(C)nc2-c2ccccc2)cc1Cl 16780530 ZXEMWUITXVHYGL-UHFFFAOYSA-N 397.283 4.411 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)c(C)c3)nc2)cc1C 16845374 VLLZGFWAECETDG-UHFFFAOYSA-N 394.496 4.400 0 40 GIAB O=C(Nc1cccc(Cl)c1)Nc1nc(CCC(=O)N2CCCCC2)cs1 16849180 QCRTXKRUNRCZCF-UHFFFAOYSA-N 392.912 4.386 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@H]1CC[C@@H](C2)N1C(=O)CC(C)(C)C 19082527 DCWRLJCOLJUYTH-FUHWJXTLSA-N 393.535 4.311 0 40 GIAB Cc1cccnc1[C@@H](Cc1ccsc1)NCc1cnc(N2CCCCC2)nc1 19237658 LESCAVFPBDGMJC-HXUWFJFHSA-N 393.560 4.305 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccncc3C)cc2n1 19522352 VUULFGVJQIDBQS-QGZVFWFLSA-N 389.425 4.351 0 40 GIAB Cc1cc(C(F)(F)F)c2c(C3CCN(Cc4cccnc4)CC3)noc2n1 19569130 KAERRNYNAPMLST-UHFFFAOYSA-N 376.382 4.325 0 40 GIAB Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccccn3)n[nH]2)cc1F 19703689 BZFZZLXOOZQTSP-NRFANRHFSA-N 384.430 4.042 0 40 GIAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)OCCO2 22245900 FPCOWXNBBNYION-UHFFFAOYSA-N 385.420 4.358 0 40 GIAB C[C@H](NC(=O)Cc1cc(O)nc(SCc2ccccc2F)n1)c1ccccc1 23138412 XCRSQEAXJRRNKJ-AWEZNQCLSA-N 397.475 4.034 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)c(Cl)c1 24683822 HMMMOSAISUGHNV-CQSZACIVSA-N 390.892 4.358 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3c(C)oc(C)c3C)n2)cc1 25403465 WHNMVNRXEQFTED-UHFFFAOYSA-N 383.473 4.217 0 40 GIAB CCn1cc(Cl)c(C(=O)Nc2ccc(Br)c3cccnc23)n1 28235073 MGGPFKVJVQGTMA-UHFFFAOYSA-N 379.645 4.119 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H]1CCCCN1C(=O)c1cccs1 30815375 AITUSCXPLZDWBV-OAHLLOKOSA-N 392.908 4.352 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCCN3CCc4ccccc43)cc2)C1 30862485 LPZQWJMJRLLKFN-FQEVSTJZSA-N 391.559 4.101 0 40 GIAB CC(=O)Nc1ccc(CC(=O)OCc2csc(Nc3ccccc3)n2)cc1 32736671 ZDWMWOFPDXOBEB-UHFFFAOYSA-N 381.457 4.131 0 40 GIAB COc1ccc([C@H](NC(=O)c2nc(SC)ncc2Cl)c2ccccc2)cc1 32753546 AMRGKGLFAJWLNQ-QGZVFWFLSA-N 399.903 4.380 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cccc(Br)c2)c1)c1cccnc1 32817190 AMWHEMUZJSBRMC-UHFFFAOYSA-N 396.244 4.349 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1 35183158 GRNZPDVXMDBGHG-IRXDYDNUSA-N 375.255 4.251 0 40 GIAB biogenic Cc1c(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)n(C)c2ccc(Cl)cc12 35322757 SYVLIDBIWDBVFH-IBGZPJMESA-N 387.886 4.312 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)CCc1nc2ccccc2[nH]1 36394398 KCJFDLJMVNKCQM-SFHVURJKSA-N 390.531 4.186 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 36398753 QFQATWYJRYALDC-RXVVDRJESA-N 394.515 4.204 0 40 GIAB O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-c2nc3ccccc3o2)cc1 36640480 PYFXDXCBRMDELD-UHFFFAOYSA-N 385.379 4.041 0 40 GIAB O=C(CNc1ccccc1SCC(F)(F)F)Nc1ccc2c(c1)OCO2 36702471 DRJNGLWNUAFOBA-UHFFFAOYSA-N 384.379 4.120 0 40 GIAB COc1ccc(CNc2nc(C(=O)NCc3cccc(Cl)c3)cs2)cc1 41128151 NYBJRHFRHMMLMV-UHFFFAOYSA-N 387.892 4.347 0 40 GIAB CCOC(=O)c1cc(NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl 44904290 YNRZHMXVVKNGQK-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB Cn1c(C(=O)Nc2cccc(CN3CCCC3=O)c2)c(Cl)c2ccccc21 56872364 POWSIXGGWIKOGC-UHFFFAOYSA-N 381.863 4.206 0 40 GIAB Cc1cc(C(=O)Nc2ccc(-n3nccn3)cc2)c(C)n1Cc1cccs1 58251807 QJEIJAWVWKIIGM-UHFFFAOYSA-N 377.473 4.048 0 40 GIAB O=C(Nc1ccc[nH]c1=O)c1ccccc1CSc1nc2ccccc2o1 58429505 GWJBKTMWNVMHSC-UHFFFAOYSA-N 377.425 4.061 0 40 GIAB CCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(OC)c(OC)c1)C3 61997628 GSVNINQJMNADPG-UHFFFAOYSA-N 395.455 4.115 0 40 GIAB biogenic C[C@@H](Sc1ncc(-c2ccccc2)o1)C(=O)N[C@H]1CCOc2ccccc21 65849137 VEIDZWKOXAKQCY-PBHICJAKSA-N 380.469 4.462 0 40 GIAB Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1 66803712 WYHJVSYCWMZHNI-UHFFFAOYSA-N 398.470 4.028 0 40 GIAB CCN1c2ccccc2-c2nc(SCc3ccc(C)cc3)ncc2S1(=O)=O 67260045 NCSWBUAPVIYGBF-UHFFFAOYSA-N 397.525 4.273 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@H]2CCCN(C(=O)c3cn(C)nc3C)C2)n1 72353985 SNTLYCXIAIHBCP-NRFANRHFSA-N 388.515 4.043 0 40 GIAB Oc1cc(C2CCN(Cc3ccccc3Cl)CC2)nc(-c2ccncc2)n1 72392704 YHTBCUJHONQWDF-UHFFFAOYSA-N 380.879 4.277 0 40 GIAB CS(=O)(=O)Nc1ccc(OC(=O)c2ccc(-c3ccccc3Cl)o2)cc1 95373429 FYPHJLURDWMKKF-UHFFFAOYSA-N 391.832 4.191 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)c(C)c1 98212849 BVVNBTKLCZNXAT-UHFFFAOYSA-N 392.478 4.231 0 40 GIAB O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(-c2ccccc2)o1 206585769 UADBLWMHORESQU-UHFFFAOYSA-N 375.453 4.438 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)c(C)c1 222799664 CMVNWZUOGGLYCH-LEWJYISDSA-N 376.529 4.482 0 40 GIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223450531 UPYCXGLJXZRHCB-UXHICEINSA-N 377.517 4.032 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCC(C)C)c1ccccc1 223479926 FCWAAJGYIJZAEY-QFIPXVFZSA-N 384.495 4.468 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)NCc2cccc(CN3CCOCC3)c2)cc1 224725966 VRUQMQHXZRFUIR-UHFFFAOYSA-N 394.559 4.065 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225163370 QJBZWDMNTOBBMD-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2C)c1 225200192 QHCQSDPNBCCTEX-QGZVFWFLSA-N 388.533 4.187 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1ccnc(-c2ccsc2)c1 225757883 GLHQQXOOOITFGW-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257328197 XEPALMTVWVKWTH-SFHVURJKSA-N 382.851 4.076 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1S 408618490 CYZUOPAYWOURHV-UHFFFAOYSA-N 387.313 4.418 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(CC)cc3)cc2Cl)CC1 408629263 SWNXYNCWQCCNKQ-UHFFFAOYSA-N 399.922 4.213 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)CC 408705805 NTLSBYNITZSUSV-QRWLVFNGSA-N 384.476 4.020 0 40 GIAB CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409196159 ZEOUTBRUWDNADK-OVCLIPMQSA-N 377.227 4.095 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)NCCc3c[nH]c4ccccc34)cc2F)n1 517720756 SOYJYSACINANQC-UHFFFAOYSA-N 391.450 4.474 0 40 GIAB O=C([C@@H]1C[C@@H]1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 533198129 PWLLRGAKRXTUDX-NHCUHLMSSA-N 386.499 4.235 0 40 GIAB CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cnc2ccccc2c1 583645763 DTLUAXULMSOHNM-UHFFFAOYSA-N 376.865 4.396 0 40 GIAB Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)Cc1ccc(Cl)cn1 585080924 UXYVNOKSDGQFEZ-LJQANCHMSA-N 380.879 4.347 0 40 GIAB C[C@H](c1ccccc1)N1CCOC[C@]2(CC(=O)N([C@H](C)c3ccccc3)C2)C1 585103581 DMRCQCJPAVDZMB-YOSAUDMPSA-N 378.516 4.060 0 40 GIAB CC(C)CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)CC(C)C)C2 585107294 SMJRNQDEWFIFFU-QHCPKHFHSA-N 380.536 4.212 0 40 GIAB C[C@@H](NC(=O)N[C@@H]1CCCc2ccc(Cl)cc21)c1nc(C(C)(C)C)no1 623955654 HCJIXDUIMQUAKX-IAQYHMDHSA-N 376.888 4.458 0 40 GIAB CCC1(N2CCOCC2)CCN(C(=O)Nc2c(Cl)ccc(C)c2C)CC1 626538270 YJPZISJKYAPIOZ-UHFFFAOYSA-N 379.932 4.066 0 40 GIAB O=C(N[C@@H]1CCCN(Cc2cnc(C3CC3)o2)C1)c1ccc2ccccc2c1 628189423 AISCQZAFGVICJS-HXUWFJFHSA-N 375.472 4.100 0 40 GIAB CC(C)(O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1CCSc2ccc(Cl)cc21 665628648 PVQNXIDIIURROM-WMZOPIPTSA-N 391.920 4.212 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CCc2cccnc2)N1c1cccc(F)c1 1615157020 LPNVSAPTFNZUNL-SFTDATJTSA-N 381.495 4.202 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@@H](COc2ccncc2)C1 1775971496 QIBMFIUHDGQICR-CQSZACIVSA-N 379.382 4.423 0 40 GIAB CCOc1ccc(NC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)cc1 1775972135 BUHVEMGCPYYWAT-UHFFFAOYSA-N 376.460 4.401 0 40 GIAB COCCCN1CCC[C@@]2(CCCN(C(=O)Nc3ccccc3SC)C2)C1 2056223281 CQSBMPNWSYUJTD-OAQYLSRUSA-N 391.581 4.155 0 40 GIAB Cc1c(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cnn1-c1ccccc1 632875 ZOGUTROWAHVJTM-UHFFFAOYSA-N 376.420 4.153 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccc(Cl)c(Cl)c1 869805 DGOPNJSGDYZQGA-UHFFFAOYSA-N 378.181 4.336 0 40 GIAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 876708 ANZFBALHOWVGKN-GYHWCHFESA-N 387.395 4.027 0 40 GIAB COc1ccc2cc(C)c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2c1 932994 FCQSNSQPBQHOEA-UHFFFAOYSA-N 381.501 4.349 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccccc1F 1364575 YKHLCUXITRMIDS-UHFFFAOYSA-N 382.464 4.074 0 40 GIAB CCC(=O)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2n2nnnc12 1367209 FKGJBSXQBVVVGO-UHFFFAOYSA-N 393.878 4.178 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1 1962557 UHVGBWTUDIKDQF-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)c1ccc(C)cc1 2223825 XJSCGDOAYLGEEU-UHFFFAOYSA-N 399.450 4.170 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2 2465837 QBNXEVDTCNOWQB-UHFFFAOYSA-N 382.439 4.197 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1Br 2622213 NYDPRRBLGSBZBF-UHFFFAOYSA-N 375.266 4.310 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1 3297117 MOBDDHHSBKBOMQ-SDNWHVSQSA-N 397.452 4.032 0 40 GIAB O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3310356 BIEKSSCPYHWZSU-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)s2)cc1 3314303 ZUNRPLLEWROSJE-DOMZBBRYSA-N 392.550 4.077 0 40 GIAB O=C1/C(=C\c2sc(N3CCCCC3)nc2-c2cccs2)N=C2CCCN12 3394390 OGZYFFRAGKWBSW-OUKQBFOZSA-N 384.530 4.237 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3483331 GUJQGBJHFFTDCI-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB O=C(NCCc1nc2ccccc2n1CCCOc1ccccc1)c1ccco1 4386822 SFADGFFHDTXTDB-UHFFFAOYSA-N 389.455 4.071 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccccc1 4698528 NERZVJOMKWUVSW-HOCLYGCPSA-N 378.375 4.288 0 40 GIAB C[C@H]1Cc2cc(-c3csc(NC(=O)c4ccco4)n3)ccc2N1C(=O)C1CC1 4893562 GQESTTMQNOCEBG-LBPRGKRZSA-N 393.468 4.343 0 40 GIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3)o2)cc1 5170100 FCDSHLKUCKMXSN-GFCCVEGCSA-N 387.436 4.394 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1c1ccccn1 5271902 UCJPOTMQPUAJCX-IBGZPJMESA-N 390.345 4.216 0 40 GIAB CCn1c(S)nnc1-c1cc(-c2cc(OC)ccc2OC)nc2ccccc12 5432291 SEHTZVNDPIZWRI-UHFFFAOYSA-N 392.484 4.486 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1 5448531 FYHJGQKBFOWNFM-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB COc1cccc(-c2noc(COC(=O)c3nc(-c4ccccc4)oc3C)n2)c1 5537183 NMIJTOQJPKALKY-UHFFFAOYSA-N 391.383 4.066 0 40 GIAB CCOc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC 6024607 VHDQFTHXOPSMFV-PKNBQFBNSA-N 382.485 4.441 0 40 GIAB Cc1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)n1C1CC1 6087322 AECCIWVYOWMXTB-UHFFFAOYSA-N 390.270 4.339 0 40 GIAB CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(OCC)cc1 6265232 MJVWJPGHNOWDOG-PXAZEXFGSA-N 375.494 4.123 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(Cl)c1 6478267 UZUXBKYDMDZTBM-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB COc1ccc2nc(SCC(=O)NCc3ccc(Cl)cc3Cl)[nH]c2c1 6505968 MRTBHUJUZYGCNU-UHFFFAOYSA-N 396.299 4.287 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)c1ccc(I)cc1 6615683 NMOPQKPZCLTRGD-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccccc2F)cc1 6679277 RFGBPHYWYDVIDS-YJYMSZOUSA-N 397.475 4.492 0 40 GIAB O=S(=O)(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1cccs1 7217731 ZYDIPCJKQXBCOZ-OAHLLOKOSA-N 388.539 4.401 0 40 GIAB C/C=C/C=C/C(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 7736048 YLYOMPZZHRLFLE-ZGQXEMDOSA-N 387.439 4.153 0 40 GIAB O=C(CN(Cc1ccc(F)cc1)C1CC1)Nc1cccc(Br)c1 7757151 ATVVQOWVBSKZCD-UHFFFAOYSA-N 377.257 4.191 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)CCC2 7889049 SQRBZHBABDWGMC-UHFFFAOYSA-N 377.271 4.193 0 40 GIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(COc2ccccc2)cc1 8231949 LZZDNGSWYMKLHQ-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB O=C(C[C@@H](C(=O)O)c1ccccc1)Nc1ccc(Br)cc1Cl 8745275 MEVQJPDYDHDIGC-GFCCVEGCSA-N 382.641 4.300 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)C1CCN(c2nc3ccccc3o2)CC1 8767495 BPIKCSLUVUXZMY-UHFFFAOYSA-N 387.386 4.284 0 40 GIAB O=C(Nc1ccncc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 9341299 BGXPMFNLBJSCFD-FZMZJTMJSA-N 393.394 4.252 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1cccs1 9531862 JRQMWSZCMHQIFF-UHFFFAOYSA-N 391.522 4.043 0 40 GIAB COc1ccccc1CNC(=O)[C@H](C)Sc1nccn1-c1cc(C)ccc1C 10879944 HHWXHZFIYNBGMT-KRWDZBQOSA-N 395.528 4.295 0 40 GIAB O[C@H](CN1CCC(O)(c2ccccc2F)CC1)c1ccc(Cl)c(Cl)c1 12292333 IBIKAIXVESKYGX-GOSISDBHSA-N 384.278 4.150 0 40 GIAB COc1ccc(-c2noc(-c3cc4nc(-c5ccccc5)cc(C)n4n3)n2)cc1 12408094 KWQCQOPZOWBISE-UHFFFAOYSA-N 383.411 4.430 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCCC1 12536200 UMIRKVZDBUSAIH-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CSc1ncc(C(=O)OCc2nc(-c3ccsc3)no2)n1-c1ccccc1 12629749 LLSMSHSZURYQML-UHFFFAOYSA-N 398.469 4.063 0 40 GIAB O=C(NCc1nc(-c2ccccc2Cl)no1)c1ccc(Br)cc1 12654935 ISPGISGRZAFASA-UHFFFAOYSA-N 392.640 4.083 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)Cc2ccc(NC(C)=O)cc2)cc1 12753781 JRLRIUGZCFTCPJ-JOCHJYFZSA-N 380.488 4.340 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)[C@H]1CCCN1C(=O)c1cccs1 12806498 GYUBWDZASFMFOG-DZGCQCFKSA-N 399.541 4.182 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12814258 CCYRMBGTECEDKC-GOSISDBHSA-N 389.455 4.141 0 40 GIAB CC1CCN(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)CC1 12980865 MHFZJHFTYWTCBC-AWEZNQCLSA-N 390.578 4.004 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2oc3ccccc3c2C)N2CCCC2)cc1 14701027 ODERJDUJAUKNJU-HXUWFJFHSA-N 378.472 4.317 0 40 GIAB Cc1ccc2[nH]c([C@H]3CCCN(C(=O)c4ccnn4C)C3)c(-c3ccncc3)c2c1 19220305 BKPASTKDFUIXFS-SFHVURJKSA-N 399.498 4.292 0 40 GIAB C[C@H]1Cc2cc(CN(C)C3CCC4(CC3)CNCc3ccccc3O4)ccc2O1 19498144 ZYBBBZOHELVFDC-SIPIWMQHSA-N 392.543 4.305 0 40 GIAB O=c1c2c(-c3ccccc3)ccnc2nc(N2CCCCC2)n1Cc1ccccc1 19973906 HJYUMLZUXXCXIC-UHFFFAOYSA-N 396.494 4.497 0 40 GIAB CC[C@H](NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20488732 MQKSOGCKCGNULJ-KSSFIOAISA-N 389.517 4.461 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Cl)[C@H]1Cc2cc(Cl)ccc2O1 23054858 MXPLHBQKZDYNBF-QGZVFWFLSA-N 388.254 4.180 0 40 GIAB O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(Cl)c(Cl)c1 24576010 CJVNMKFNAPSIKB-UHFFFAOYSA-N 396.255 4.377 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1C 24834618 UCEATHGXQRBXFE-UHFFFAOYSA-N 395.484 4.053 0 40 GIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)N(C)c2nc3ccccc3s2)cc1 24991163 CTNYCNLTHHCNHS-CQSZACIVSA-N 399.541 4.328 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2cc(C)ccc2C)s1 26047573 OVPFTRQZIBQELA-UHFFFAOYSA-N 399.541 4.162 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1 29475911 SGXFWGOTPHKTNO-GOTSBHOMSA-N 390.483 4.323 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)s1 30013356 PRHJXXCVBXSYGH-UHFFFAOYSA-N 395.484 4.326 0 40 GIAB CN1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)[C@H](c2ccccc2)C1 30029871 SBLUQPQYZRVYJP-DEOSSOPVSA-N 396.494 4.154 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(OC(F)F)cc1 32716699 MGJQIMLXOGXKRY-UHFFFAOYSA-N 399.441 4.340 0 40 GIAB CCOc1ccc(-c2nc(C(=O)Nc3cnc4c(c3)c(C)nn4C)cs2)cc1 32818077 APTUPIYJJBVESR-UHFFFAOYSA-N 393.472 4.051 0 40 GIAB CCN(Cc1cccc(NC(=O)Cc2ccccc2Cl)c1)C(=O)C(F)(F)F 32832766 HDUPVTXMLCAYCE-UHFFFAOYSA-N 398.812 4.432 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)NCc2ccccc2Cn2ccnc2)cc1 32869052 QUDVSMTVINVTOA-UHFFFAOYSA-N 375.516 4.478 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1 32910712 WOMZOTRGEHHBPN-OXJNMPFZSA-N 381.472 4.396 0 40 GIAB OC1=Nc2c(ncn2-c2ccccc2Br)[C@@H](c2cccc(O)c2)C1 36356930 FJYRQDDFYOXIMY-CYBMUJFWSA-N 384.233 4.464 0 40 GIAB Cc1cc(C)c2sc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nc2c1 38550906 SUIQPTWODKTPDU-UHFFFAOYSA-N 384.480 4.406 0 40 GIAB Oc1nc(N2CCCC2)nc2ncn(-c3ccc(Cl)c(Cl)c3)c(=S)c12 40385836 GVOPHZPFWBSHDR-UHFFFAOYSA-N 394.287 4.158 0 40 GIAB O=C(CSCc1ccc(Cl)s1)NC[C@@H](c1ccco1)N1CCCC1 44517318 ZUOSWMSCYXKJKL-AWEZNQCLSA-N 384.954 4.181 0 40 GIAB C[C@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)N(C)C1CCCCC1 49875729 XDGZRNFAUYQGKK-LBPRGKRZSA-N 397.393 4.370 0 40 GIAB Cc1noc(C)c1CC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1 55426999 BPCGYPPIKUQUIN-UHFFFAOYSA-N 375.881 4.236 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc2nsnc2c1 57315795 SZPAMLZMAYGTSG-UHFFFAOYSA-N 383.285 4.125 0 40 GIAB COCCN1COc2c(Cl)cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1 57405785 RYIUNTQYIMYODK-UHFFFAOYSA-N 399.874 4.144 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2Br)cc1Br 57767605 TVNLBSZYCWEROK-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(NS(C)(=O)=O)c2)cc1 61341833 WUDHGNKMOLPEOQ-UHFFFAOYSA-N 380.897 4.306 0 40 GIAB O=C(N1CCC[C@@H](c2nccs2)C1)C1(c2ccc(Cl)cc2)CCOCC1 67048418 UKQLOUFJGWQQFB-OAHLLOKOSA-N 390.936 4.251 0 40 GIAB CCOc1ccccc1C(=O)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1 70635422 GFCOPCOTLUSVGF-GOSISDBHSA-N 379.378 4.318 0 40 GIAB COc1cc(C(=O)Nc2ccc3nc(C(C)(C)C)[nH]c3c2)cc(OC)c1OC 71282818 WRQTWTBGICVJOP-UHFFFAOYSA-N 383.448 4.139 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)Nc1cccc2c1CCCC2 71832933 RJTXYBBEARAZHI-HNNXBMFYSA-N 385.458 4.492 0 40 GIAB Cc1cc(N2CCOCC2)ncc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72219431 FHNUYLVAHZRSMV-OAQYLSRUSA-N 395.503 4.090 0 40 GIAB Cc1cccc(CN2CCC[C@@H]([C@H](NC(=O)C3CCCC3)c3ccccn3)C2)n1 72330397 OVKDWHDBSHTJCI-OFNKIYASSA-N 392.547 4.045 0 40 GIAB COc1ccc(C[C@@](C)(O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 77184736 ZTUOXGUGBUUDSE-XMMPIXPASA-N 375.468 4.086 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1C[C@@H]2CCCC[C@H]2C1 79022433 QIJKCFYVNCTHNQ-GJZGRUSLSA-N 396.491 4.397 0 40 GIAB O=C(c1cnc(NC[C@@H]2COc3ccccc3C2)c(Cl)c1)N1CCCCC1 84579496 XFGYFZIHEKWDGK-OAHLLOKOSA-N 385.895 4.024 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)C(=O)c3cnn(CC)c3)sc2C)cc1 89960466 KSQJBLXVEFEAGF-UHFFFAOYSA-N 382.489 4.109 0 40 GIAB COc1ccc(Oc2ncccc2NC(=O)[C@H]2COc3ccccc3C2)cc1 95350706 KJZMPCFYXPYRAD-MRXNPFEDSA-N 376.412 4.072 0 40 GIAB CC[C@@H](OC1CCCC1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 95958927 UUEBHBFDIKRVON-LJQANCHMSA-N 382.508 4.348 0 40 GIAB O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113927 SEVXFPQIHIGLBB-OAHLLOKOSA-N 385.375 4.002 0 40 GIAB biogenic O=C(Nc1cccnc1)c1ccn(-c2ccc3ccc(-c4ccccc4)cn23)n1 96155327 JHKWDEBJKYEHDH-UHFFFAOYSA-N 379.423 4.439 0 40 GIAB Cc1nc(C)c(-c2nnc(SCCN(C)Cc3ccc(F)cc3)o2)s1 97139634 JRTCLUFIUBMYHZ-UHFFFAOYSA-N 378.498 4.173 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](CC(C)C)[C@H]2C1=O 102725562 JUUJKPHJIMKYQY-VAMGGRTRSA-N 398.890 4.373 0 40 GIAB Cc1ccccc1[C@@H]1CCN(C(=O)c2cncc(Br)c2)CCS1 207003280 CQLDPYJOQJACGY-KRWDZBQOSA-N 391.334 4.473 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223622806 VKQTXXQFZLTXQU-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1 223882641 WEVOANVJZFDUAO-RBUKOAKNSA-N 380.542 4.386 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225131158 RQNUNQHXDLIQDD-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)c1 225174980 MOVQBRZJUJCJRA-UHFFFAOYSA-N 382.485 4.099 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C 225495737 BHSCBXIVZKNOKD-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225507392 QADSQXALNBVPMQ-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)Cc2cccc(Br)c2)cc1C 225623303 QMNIKIWKHZFUQI-HNNXBMFYSA-N 376.294 4.192 0 40 GIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 225702521 AYHFIWUQMXRAIN-UHFFFAOYSA-N 382.894 4.098 0 40 GIAB Cc1cc([C@H]2CCCCN2C(=O)c2ncccc2C)nc(-c2c(C)noc2C)n1 257236314 HBOJSCAXSZUOKX-GOSISDBHSA-N 391.475 4.128 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1 260735132 FRLRGZCSUFFBSI-HNNXBMFYSA-N 385.537 4.202 0 40 GIAB CO[C@@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263595077 DEBBTVTZUZYYQY-XFVWFFOMSA-N 388.548 4.462 0 40 GIAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1Cl 408629006 HPDZVGJFRQSFBX-JTQLQIEISA-N 392.908 4.276 0 40 GIAB COc1cccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c1O 408816690 UGWSGLRDWBRGTD-UHFFFAOYSA-N 375.857 4.126 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 409176747 WNUMDLJRFMVATE-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB Cc1ncc2n1CC[C@@H](C(=O)Nc1ccccc1N1CCc3sccc3C1)C2 585139989 OYLQTCPTTJWCOV-MRXNPFEDSA-N 392.528 4.017 0 40 GIAB O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCC3(CC2)CC3)cc1 626318311 LNVZSHDALAGHOG-UHFFFAOYSA-N 391.515 4.457 0 40 GIAB Cc1cccc(Oc2cc(CNC(=O)c3cc4c(s3)CCNC4)ccn2)c1C 952852422 RNPRTKJAQCDBNX-UHFFFAOYSA-N 393.512 4.128 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(C(C)C)cc1)c1c[nH]c3cccc(c13)N2 1547138341 HYWPCXXBXZMDAZ-OAQYLSRUSA-N 385.467 4.492 0 40 GIAB biogenic COc1ccc(CN2CCC[C@@]3(CCC(=O)N3Cc3csc(C)n3)CC2)cc1 1565542740 MRCITONMJKIJRN-JOCHJYFZSA-N 399.560 4.007 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 623806 FNRSHVVDHKEQQS-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB CCC1=NN(C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(C)cc2)C1 728449 RGTFGGNSTXCLLS-IBGZPJMESA-N 387.277 4.215 0 40 GIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccco1 813772 WGDJNYNWXNSRKU-UHFFFAOYSA-N 383.260 4.113 0 40 GIAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccccc1 873469 IDLVAZOZQAWLRO-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB CCOC(=O)[C@H](CC)Sc1nnc(COc2ccccc2)n1-c1ccccc1 876605 UJRHHTYJTMHXEA-SFHVURJKSA-N 397.500 4.280 0 40 GIAB CCOC(=O)c1sc2c(c1NC(=O)COc1ccc(Cl)cc1)CCCC2 1078458 TXDRCRDPKIIRGC-UHFFFAOYSA-N 393.892 4.475 0 40 GIAB CC(C)(C)c1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)cc1 1815709 KUQGPPXTOFXGRZ-SFQUDFHCSA-N 395.915 4.317 0 40 GIAB CCOc1cccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c1 2389273 FBBILOLEJQHNBM-UHFFFAOYSA-N 391.250 4.274 0 40 GIAB CSCC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2504854 XYWOGXWKXWWADY-CQSZACIVSA-N 385.485 4.122 0 40 GIAB CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1 2646174 XMJNOEADERKMSL-AWEZNQCLSA-N 382.485 4.281 0 40 GIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1 2660960 IGOUXUQTMKCVQZ-UHFFFAOYSA-N 397.828 4.363 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1 3407609 QDRDOFWQGPDUAB-UHFFFAOYSA-N 384.288 4.386 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(F)cc3Cl)c2C)no1 3450175 AHTSDFIIRGYULC-UHFFFAOYSA-N 390.798 4.223 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)NCc1ccc(Cl)cc1 3510403 OVLOMRTZECRORW-UHFFFAOYSA-N 389.076 4.451 0 40 GIAB CCc1ccc(S(=O)(=O)c2cn(CC)c3ccc(Cl)cc3c2=O)cc1 4193375 XGXSZLLYOVXDTJ-UHFFFAOYSA-N 375.877 4.070 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1C 4249133 MZQUQRCSRUXJOQ-UHFFFAOYSA-N 399.497 4.181 0 40 GIAB aggregator CCCCC[C@]1(C(=O)OCC)C[C@@H](CSc2nc3ccccc3[nH]2)OC1=O 4312235 KQAODIXDPVCETE-VBKZILBWSA-N 390.505 4.100 0 40 GIAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21 4553469 CWVFTZHQYCBXRI-JOCHJYFZSA-N 395.842 4.249 0 40 GIAB Cc1cccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)c1 4853066 DUOFHOCKLWZRJS-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1 5505618 HLANCNOZNFOIJS-IBGZPJMESA-N 393.464 4.294 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1 5700165 BLBUZTWVVPYHSB-XCVCLJGOSA-N 381.762 4.137 0 40 GIAB CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 5873811 YRZOOIYHPYPCGX-FQEVSTJZSA-N 395.528 4.134 0 40 GIAB Cc1nc2c(Br)c3nc(C(F)(F)F)[nH]c3c(Br)c2[nH]1 6494072 DKHCFANBOVDBOK-UHFFFAOYSA-N 397.980 4.291 0 40 GIAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S 6569812 ZTHFODWBNFASJI-BMANGOCTSA-N 388.514 4.023 0 40 GIAB CCCn1nc(C(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O 6649103 IIIVJSSUTKGRHV-UHFFFAOYSA-N 385.851 4.029 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(O)cc2)cc1 6679036 YKYZPBJYYHWWAN-KUHUBIRLSA-N 379.485 4.358 0 40 GIAB Cc1cccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1C 6728362 VUCXVJCCKZKBJK-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CSCc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2ccccc12 7735268 IYTNXOMBPXOPEG-UHFFFAOYSA-N 395.528 4.300 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccc(Cl)c(C)c3)n2)c1 7759472 BIPUWTOGSZNTQG-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)CC2)c1C 8025540 MQZFLIQMRTXETB-UHFFFAOYSA-N 384.907 4.269 0 40 GIAB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OC(C)C)=C(C)N2 8346022 LEBVDRUYTSKOFY-INIZCTEOSA-N 399.516 4.055 0 40 GIAB Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(cc12)N1CCC3CC1 8763204 ZKDNBBYQDQMUJK-UHFFFAOYSA-N 384.892 4.482 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C 9609687 HJDOEUYTMBMHNU-CYBMUJFWSA-N 388.537 4.091 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1 9988837 QLWBNHHINNNVGW-VAWYXSNFSA-N 385.467 4.007 0 40 GIAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3nc4c(C)cc(C)cc4s3)n2)c1 12062578 FQTHUXCULAOHJI-UHFFFAOYSA-N 390.468 4.020 0 40 GIAB C[C@H](OC(=O)c1occc1COc1ccccc1)C(=O)Nc1ccccc1F 12189490 JWEAQDSDSXWKFY-AWEZNQCLSA-N 383.375 4.182 0 40 GIAB COc1ccc(OC)c([C@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c1 12297011 OZMCBFGZCOGUIV-GOSISDBHSA-N 394.423 4.442 0 40 GIAB biogenic O=C(CCCOc1ccc(F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 12544295 KDLOLJONIULFMG-UHFFFAOYSA-N 381.451 4.267 0 40 GIAB O=S(=O)(Nc1cccc2cn[nH]c12)c1ccc(Cl)c(C(F)(F)F)c1 12584408 HJZOBHBJRXQGIV-UHFFFAOYSA-N 375.759 4.036 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 12773510 DFGHCWQJBYUWCK-GOSISDBHSA-N 394.471 4.173 0 40 GIAB CCCc1cc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)sc1C 12802825 SOXDWYLTFMJAAB-UHFFFAOYSA-N 380.517 4.439 0 40 GIAB C[C@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(F)cc1Cl 12903578 DFWDMIJSYWKJOB-HNNXBMFYSA-N 389.902 4.192 0 40 GIAB Cc1ccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccco2)C4)cc1 13634268 XYHCUNFCUHELLO-OAHLLOKOSA-N 390.468 4.231 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 13679403 YQQNIVBHHLTBAC-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB COc1ccccc1C1=NN(C(=O)c2ccco2)[C@@H](c2ccc3nccnc3c2)C1 13686081 HAVVOQUKNVLZCJ-HXUWFJFHSA-N 398.422 4.223 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(Cn2cncn2)cc1 13692232 JBVOKTJFQRBDHD-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB COc1ccccc1Cn1ccnc1SCC(=O)Nc1ccc(Cl)cc1 15825666 VPESGZSTDGUNGB-UHFFFAOYSA-N 387.892 4.324 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)c1 16297566 WRRSJUHTKCYPFK-UHFFFAOYSA-N 384.479 4.188 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(C)o2)ccc1OCc1c(C)noc1C 17920436 PPSHMDGSOKKMJZ-UHFFFAOYSA-N 384.432 4.053 0 40 GIAB NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccccn2)C1 19374270 JJKOZCFFNMEHSR-RUZDIDTESA-N 385.511 4.059 0 40 GIAB Cc1noc(C)c1CCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C 19580781 XEQQGKXGCWYCON-ZDXQCDESSA-N 395.547 4.093 0 40 GIAB CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCC3)c2c1 20380916 KQFYCECNQGESDZ-UHFFFAOYSA-N 382.485 4.067 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3cc(-c4ccc(Cl)cc4)nn32)cc1 20724062 BIXBHVGYODXJLW-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 22586039 OKBOJMWPZWLTNW-UHFFFAOYSA-N 393.531 4.368 0 40 GIAB Cc1nc(NC(=O)c2cc(Cl)ccc2O)sc1-c1nccn1C(F)F 22753474 GMEQOYUYKANWBM-UHFFFAOYSA-N 384.795 4.321 0 40 GIAB CC(C)[C@H]1C[C@@](CCN2CCN(C)CC2)(Cc2ccccc2Cl)CCO1 22935344 KYMXTLSYOMGHST-FGZHOGPDSA-N 378.988 4.341 0 40 GIAB CN(Cc1ccccc1F)Cc1cc(=O)oc2cc(Br)ccc12 23819166 UCUMFLHPNUENIX-UHFFFAOYSA-N 376.225 4.327 0 40 GIAB C[C@@H](NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccc(Cl)c(Cl)c1 23870984 VKOGHDUBJKQKFY-XLKFXECMSA-N 399.101 4.298 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@H](C)c1cccc(Br)c1 28925671 COXRZRYSIMXYFX-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1C 30758796 NYFBLZANKFJVGO-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1cccc(Cl)c1 32095914 GGKJJNNJXGIMOE-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2)c1[C@@H]1C(=O)Nc2ccc(C)cc21 32100791 DFYPDHLVOUNVJC-LJQANCHMSA-N 390.439 4.178 0 40 GIAB O=C(NCCCc1nc2ccccc2[nH]1)N[C@@H]1CCSc2ccc(F)cc21 32795296 QEOGWGUZGWZYDD-OAHLLOKOSA-N 384.480 4.171 0 40 GIAB O=C(CC[C@H]1CCCO1)Nc1ccc(Br)cc1Br 32815882 LGYAWQSDNBGUQB-SNVBAGLBSA-N 377.076 4.109 0 40 GIAB Nc1ccc(C(=O)OCCCCCCCCOC(=O)c2ccc(N)cc2)cc1 35586036 HXNXUPQYXLLTIF-UHFFFAOYSA-N 384.476 4.205 0 40 GIAB CCc1cc(C(=O)N2CCC[C@H](C)C2)c2c(C)nn(Cc3ccccc3)c2n1 36621588 KPVZLMHZHJLOAO-INIZCTEOSA-N 376.504 4.223 0 40 GIAB NC(=O)c1ccc(CN(C(=O)c2ccc(-c3ccccc3F)s2)C2CC2)cc1 40074035 GJNYXFUGINSCKE-UHFFFAOYSA-N 394.471 4.458 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1 40143059 RDDCRHFIYBLTLG-UHFFFAOYSA-N 376.500 4.154 0 40 GIAB O=C(Nc1ccc(SC(F)F)cc1)N1CCN(c2ccccc2O)CC1 43119319 BISLWHAMCHUGSC-UHFFFAOYSA-N 379.432 4.061 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)N(C)Cc3ccc(C(F)(F)F)cc3)ccc21 44851460 BQXMOCDFYDPMIY-UHFFFAOYSA-N 390.405 4.277 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)Nc3ccc(N4CCOCC4)cc3C)o2)cc1 46835059 QQJZYHYOCNWNTO-KRWDZBQOSA-N 378.476 4.363 0 40 GIAB CC(C)c1noc(CCCC(=O)NCc2ccc(CN3CCCC[C@@H]3C)cc2)n1 46934924 OKJYYGWJQIPLPX-SFHVURJKSA-N 398.551 4.207 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)c1 48110337 SKTGPTQLADKYQB-AWEZNQCLSA-N 397.406 4.165 0 40 GIAB CC(C)Oc1ccc(-c2noc(CN3C(=O)COc4ccc(Cl)cc43)n2)cc1 49422368 ULBNJORSCUHCIA-UHFFFAOYSA-N 399.834 4.103 0 40 GIAB CCN(Cc1ccc(C(=O)N[C@H](C)c2ccc(OC)cc2OC)cc1)C(C)C 58263974 WZLQEMQFFLTDMZ-QGZVFWFLSA-N 384.520 4.425 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NO[C@@H]1CCCCO1 58419285 JAHKFDTUJFMTJL-HXUWFJFHSA-N 377.444 4.036 0 40 GIAB COc1ccccc1NC(=O)CSc1nccn2nc(-c3cccs3)cc12 67290071 RXYOWPMWCDYGIL-UHFFFAOYSA-N 396.497 4.197 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccccc1 68713039 DFEKFRBICLMGFD-QHCPKHFHSA-N 391.854 4.347 0 40 GIAB COc1ccccc1Oc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)o1 72265324 YUOLBBWPKNZBHB-UHFFFAOYSA-N 396.418 4.182 0 40 GIAB Cc1ccc(C(=O)C2CCN(c3nc(C)nc4c3cnn4C(C)(C)C)CC2)cc1 79109355 SWYDGDPAGJRUTQ-UHFFFAOYSA-N 391.519 4.297 0 40 GIAB Cc1nn(C)cc1[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCCC1 79476869 HNUQQSSADDDITK-KRWDZBQOSA-N 389.525 4.340 0 40 GIAB Cn1cccc1[C@H]1CCCCCN1C(=O)c1ccc(-c2ccccc2)[nH]c1=O 84321795 FNJOBSPUYMIQDJ-OAQYLSRUSA-N 375.472 4.138 0 40 GIAB CC(C)(C)c1csc(CNC[C@H]2C(=O)Nc3cc(Br)ccc32)n1 95467807 AVBRNFIUWGXACZ-GFCCVEGCSA-N 394.338 4.029 0 40 GIAB COc1ccc([C@@H](C)[C@@H](C)NCC(=O)Nc2cccc(Br)c2)cc1 95995896 SFMWANULNSKCGM-UONOGXRCSA-N 391.309 4.178 0 40 GIAB O=C(/C=C/c1ccoc1)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 96103625 FFLIGNRJSVVVJH-ZZXKWVIFSA-N 378.453 4.192 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccc(N4CCC(OC)CC4)cc3)[nH]c2c1 96104509 PGCYAAYFABFBRG-UHFFFAOYSA-N 379.460 4.044 0 40 GIAB Cc1csc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)c1 100155958 BQRLMIJEWXZIAA-GASCZTMLSA-N 382.489 4.205 0 40 GIAB COc1ccc(/C=C/C(=O)N[C@H](C)c2ccc3c(c2)CCC3)c(OC)c1OC 223157624 PNEKPXUIDDJDIY-HFBDAHEESA-N 381.472 4.092 0 40 GIAB FC(F)(F)c1ccc(NC(=S)NCc2ccc(-n3ccnc3)cc2)cc1 225453932 ZXXGAOHHBDSVMS-UHFFFAOYSA-N 376.407 4.378 0 40 GIAB CC(C)(C(=O)N1CC[C@](C)(O)[C@@H](Oc2ccccc2)C1)c1ccc(Cl)cc1 257224966 FEEBPHGQMGMGQO-UGKGYDQZSA-N 387.907 4.049 0 40 GIAB CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4c(F)cccc4OC)OCC[C@@]31C2 257316329 VFCQXDYDSMMVDY-XYUKBBDFSA-N 375.484 4.243 0 40 GIAB Cc1ccccc1CSCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 408573352 CGCPKZIRYHGTKK-YRNVUSSQSA-N 380.557 4.086 0 40 GIAB NC(=O)N1CCCc2ccc(NC(=O)[C@H]3C[C@H]3c3ccc4ccccc4c3)cc21 576891621 XQQBAENEUXZBNC-SFTDATJTSA-N 385.467 4.413 0 40 GIAB CCCC(=O)N1CCCN(Cc2ccccc2)CCNCc2ccc(Cl)cc21 643588478 GGNVSRDZBWNEPB-UHFFFAOYSA-N 399.966 4.469 0 40 GIAB Brc1ccc([C@H](Cc2ccccn2)NCc2cnn3c2CCC3)cc1 657446083 NGUQMLBMGDBFAD-IBGZPJMESA-N 397.320 4.060 0 40 GIAB O=C(NC[C@@H](O)c1cc(-c2ccco2)cs1)c1ccc(OC(F)(F)F)cc1 1775968985 QUQJAMNTWIRECF-CQSZACIVSA-N 397.374 4.370 0 40 GIAB COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)cc1O 2037849824 RCZKTEVSDUUDGS-LOTCNJNZSA-N 387.520 4.055 0 40 GIAB FC(F)(F)c1cc(NC2CC3(CCN(Cc4ccccc4)CC3)C2)ncn1 2056226094 KCIPTUUFTBOSRB-UHFFFAOYSA-N 376.426 4.352 0 40 GIAB CC[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1OC(F)(F)F 30426808 FDOAAKYXQAQAPU-GFCCVEGCSA-N 391.436 4.345 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2ccccc2o1 28289085 AFJDNOVGDRZSGQ-SFHVURJKSA-N 396.874 4.013 0 40 GIAB CCCCN(CCCC)C[C@H](O)c1ccccc1I 1593682 ZRVAQOINPZJDQN-INIZCTEOSA-N 375.294 4.227 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 6650173 UTSIOLUSPHMKBS-ATVHPVEESA-N 385.441 4.326 0 40 GIAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(F)(F)F)cc3n2)cc1 7387557 GZEGNIUYEIXOLM-UHFFFAOYSA-N 391.397 4.076 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2cc(C)n(C3CC3)c2C)cc(C(=O)OCC)c1 32738071 NMNVTFRBKBKLHH-UHFFFAOYSA-N 398.459 4.046 0 40 GIAB C[C@H](NC(=O)CN(Cc1ccccc1)Cc1ccco1)c1ccc(F)cc1F 21582051 JAUGLNYVCQGFLG-INIZCTEOSA-N 384.426 4.437 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1 32857558 NPDQLXRRNQCQAY-UHFFFAOYSA-N 382.504 4.328 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)Cn1cc(C(=O)OC)c2ccccc21 21638101 IUMIQFHYLDGRDW-KRWDZBQOSA-N 382.485 4.025 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)c1 9233780 MYUHCSROTZMICV-ZDUSSCGKSA-N 391.254 4.188 0 40 GIAB Cc1nc(C)c(-c2nnc(S[C@H](C)C(=O)NC3CCCCCC3)o2)s1 32905946 XXMLQXCWQIBNLT-LLVKDONJSA-N 380.539 4.130 0 40 GIAB COCc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)oc2ccccc12 45828264 SIWWZRCIGWBHMB-UHFFFAOYSA-N 384.863 4.195 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(Br)o1 33028450 YLEMNEHTZZRBDA-AWEZNQCLSA-N 397.700 4.262 0 40 GIAB Cc1ccccc1C(=O)Nc1cc(Br)c(O)c(Br)c1 692589 QMYFNMYPWOEWAQ-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20144792 YJCOVLAYPHFHKC-UHFFFAOYSA-N 392.249 4.252 0 40 GIAB C[C@H](Sc1nc(C2CC2)n[nH]1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 22546207 WLFTXDLEQMNONU-ZETCQYMHSA-N 390.818 4.474 0 40 GIAB O=C(O)[C@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1cccc(Cl)c1 729449 OMXGENZGYLGXLC-ZBFHGGJFSA-N 382.268 4.334 0 40 GIAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cncc(Br)c1 2645777 ASSPASCLTCCZEJ-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB CC(C)(C)c1ccc(O)c(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)c1 23021237 XOEWVXORFXICEI-CQSZACIVSA-N 386.517 4.242 0 40 GIAB O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3 54105966 NHJMKULKNFLREN-UHFFFAOYSA-N 392.474 4.133 0 40 GIAB aggregator CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 916007 OKHILFGONHSMKB-LLVKDONJSA-N 382.514 4.257 0 40 GIAB Cc1cccc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)n1 46807250 RDGNEBSOFFSUIN-UHFFFAOYSA-N 397.544 4.211 0 40 GIAB Cc1occc1CN(C)C(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1 56252665 VFYKUJJMALDAPH-UHFFFAOYSA-N 381.394 4.314 0 40 GIAB Cc1ccn2cc(C(=O)O[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nc2c1 25865689 MPENEBQNJVZJTQ-NSHDSACASA-N 392.242 4.134 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)Nc2cc(Cl)ccc2Cl)cn1 56531137 VWDROQQJYINCQK-UHFFFAOYSA-N 376.247 4.204 0 40 GIAB CCc1ccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4nc3OC)C2)cc1 44803450 FODBZQZEDRNYGQ-KRWDZBQOSA-N 390.487 4.056 0 40 GIAB CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)Nc2ncc(C)s2)s1 44891315 CRTCPYSPMSIUNG-UHFFFAOYSA-N 386.502 4.022 0 40 GIAB O=C1Cc2cc(C3=NN=C(Nc4ccccc4C(F)(F)F)SC3)ccc2N1 12598005 JWCGIMXJXYEFKX-UHFFFAOYSA-N 390.390 4.119 0 40 GIAB Cc1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)sc1-c1nccn1C 12544657 ZTLHMPRXOQMGTL-UHFFFAOYSA-N 383.260 4.117 0 40 GIAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)c(C)c1 2222400 ZVSLTDLKMIPDOG-IBGZPJMESA-N 378.255 4.331 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1 3347441 XSIWKWJIEGUMFZ-UHFFFAOYSA-N 391.798 4.161 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 3364697 VDEZSBFWHHBJNX-TZMCWYRMSA-N 395.912 4.089 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)C1CC1 12782932 PYXXURDBHDPJMF-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB O=C(CCCNC(=O)c1ccsc1)N[C@@H]1CCSc2ccc(Cl)cc21 12866848 FIYVNDZWRGQSRQ-OAHLLOKOSA-N 394.949 4.265 0 40 GIAB O=S(=O)(c1ccccc1F)N1CCC[C@@H](c2nc3ccccc3s2)C1 7306983 NDIGAFQUMWTRBW-CYBMUJFWSA-N 376.478 4.004 0 40 GIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccco1 3417619 BZIGLLJIFPHOTI-SOFGYWHQSA-N 381.259 4.477 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCC(=O)Nc3cccc(C)c3C)ccc2c1 12980591 NTCINFNTTDKWLK-QGZVFWFLSA-N 390.483 4.324 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1)c1ccc(Cl)cc1Cl 13022542 TZJRCRARHCXAQX-OLZOCXBDSA-N 395.286 4.316 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)CC1 15860059 KJQKSQQTVPFOSQ-KRWDZBQOSA-N 391.309 4.245 0 40 GIAB CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 3766595 VCZFTDWSIZHGHH-KOLCDFICSA-N 390.793 4.320 0 40 GIAB CC[C@H](Oc1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1 13495734 ONAOHIIULXDHIK-HNNXBMFYSA-N 396.472 4.400 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)c1ccc2c(c1)CCC2 6082017 LCTBDYBMJDRNPZ-AWEZNQCLSA-N 379.485 4.128 0 40 GIAB CC(C)(C)c1cnc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)o1 68483149 WRSXKWLLPZCDNF-CQSZACIVSA-N 398.438 4.181 0 40 GIAB Cc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1CCC1=CCCCC1 6290104 HIPLJXYUPRGXNI-UHFFFAOYSA-N 380.488 4.356 0 40 GIAB C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)cc2)N3)C1 4571281 BPXLAZPFJMWGIC-VFZGTOFNSA-N 377.307 4.490 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)N(c1ccccc1)C1CCCCC1 8074710 CFRVFHOTIBCEBJ-UHFFFAOYSA-N 385.537 4.246 0 40 GIAB C[C@H](NC(=O)CCc1nc2ccccc2s1)c1ccc(-n2ccnc2)cc1 6648754 LEZPBILYFFPGFR-HNNXBMFYSA-N 376.485 4.292 0 40 GIAB C[C@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)c1ccccc1 6604878 ZDYNKLCUXVTADY-KRWDZBQOSA-N 387.549 4.100 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCC(C)CC1 4746974 RUYJYHHANILZRZ-UHFFFAOYSA-N 390.505 4.164 0 40 GIAB COc1ccc(OCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1 6942504 KMMQDTPDJMKNRX-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB COc1ccc2c(CC(=O)OCC(=O)c3ccc(OC(F)F)cc3)coc2c1 6999807 QGNVKGULLMHLHB-UHFFFAOYSA-N 390.338 4.011 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18066577 AWFRYIXNFIETFH-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB COc1ccc(NCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1 9596118 MQQRZBXQNDUZGB-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB Clc1cccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)c1 71889800 HWCTVJPITKZJAM-UHFFFAOYSA-N 398.846 4.258 0 40 GIAB O=C(NCCc1csc(-c2ccncc2)n1)c1ccc(Cl)c(Cl)c1 19942507 XSDRCEXODCYRSV-UHFFFAOYSA-N 378.284 4.484 0 40 GIAB COc1cccc2cc(-c3nnc(SCCOc4ccccc4)n3C)oc12 9327846 LLFNHUDBHXYXJK-UHFFFAOYSA-N 381.457 4.408 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1 9420751 YWORWYVRKQHUJV-MDWZMJQESA-N 385.423 4.228 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc1 20671676 PWOJYEZNEHSPNZ-OAHLLOKOSA-N 396.516 4.184 0 40 GIAB O=C(C[C@@H](c1ccccc1)C(F)(F)F)Nc1cccc(N2CCCNC2=O)c1 84522294 JXRNBJCKSZDYGR-KRWDZBQOSA-N 391.393 4.281 0 40 GIAB Cc1csc(C2(NC(=O)COc3ccc(C(F)(F)F)cc3)CCCC2)n1 79033532 LIHRHVLQFVAEHT-UHFFFAOYSA-N 384.423 4.435 0 40 GIAB O=C(COc1ccccc1OCC(F)(F)F)N(CCC(F)(F)F)C1CCC1 79055306 IWKNXNWKRRXZBL-UHFFFAOYSA-N 399.331 4.340 0 40 GIAB COc1cc(C(=S)NC[C@H]2CCCO2)cc(Cl)c1OCc1ccccc1 408572356 GKDINUMXSYLHSI-MRXNPFEDSA-N 391.920 4.372 0 40 GIAB O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NCc1ccccc1F 1548349774 XYNIQLFZUOLLDD-UHFFFAOYSA-N 394.490 4.439 0 40 GIAB COc1cccc(NC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)c1 67257090 IMQXWUSEIRNSMQ-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB Cc1cc(Br)c(NC(=O)CCNC(=O)Oc2ccccc2)cc1C 409003803 VAXYPCCBQDEUTE-UHFFFAOYSA-N 391.265 4.183 0 40 GIAB CS[C@@H]1CCC[C@H](NC(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 512735299 NPSDKRDKVNLVBI-LSDHHAIUSA-N 386.330 4.410 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 219077684 DZHZWKLLNVIIMX-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 32909409 NGTSCFWCPUQDBH-QGZVFWFLSA-N 398.462 4.316 0 40 GIAB O=C(NCc1ccc(F)cc1F)c1cn[nH]c1-c1cccc(Br)c1 72329056 QDYDXHRTFZZETB-UHFFFAOYSA-N 392.203 4.047 0 40 GIAB Cc1nc2nc3ccn(CCC(C)C)c(=O)c3c(-c3cccc(Cl)c3)n2n1 40398347 QUJUYOXIBDQEBD-UHFFFAOYSA-N 381.867 4.114 0 40 GIAB COCC(=O)N1CCC(c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 72349276 YWAAOGNOUYPDCE-UHFFFAOYSA-N 392.421 4.044 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223818085 ZNDKTTGJZSWAQT-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB CCc1nc2cc(C(=O)N3c4ccc(Br)cc4C[C@H]3C)ccc2n1C 225894758 RBEDFHWYEMCQHW-GFCCVEGCSA-N 398.304 4.490 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 222948305 VWKBYSUYVMBKEC-LJQANCHMSA-N 398.572 4.421 0 40 GIAB CCCCOC(=O)c1ccc(OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 46084740 OFZMUORKQGMMLL-UHFFFAOYSA-N 397.258 4.363 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225727624 NRFFGURMNBAPNY-SFHVURJKSA-N 376.541 4.474 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225650536 NNCSGOJPVSIHBG-KGVIQGDOSA-N 376.541 4.187 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224730118 SFVAQDZUKNFVOF-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc(O[C@H]2CCSC2)nc1 225714181 IMIHZXULEKWZAU-AWEZNQCLSA-N 393.306 4.289 0 40 GIAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1 225200716 KITJELAIYLMDBW-AWEZNQCLSA-N 395.341 4.025 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCc2cccc(OC(C)C)c2)c1C 225524284 SHWUQAROOGZVBB-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 222775117 CCHGVDUGAHCZSM-UXHICEINSA-N 380.517 4.134 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)c(C)c1 223577822 XSCIXDYQJNPSFT-UHFFFAOYSA-N 399.516 4.264 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225131114 RQNUNQHXDLIQDD-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CCCCN(C)C(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96154558 YELJUDPRDQFUBB-UHFFFAOYSA-N 384.505 4.424 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccc(C(=O)O)cc2)cc1 95480088 FVXGRYWQRIBFDU-SFHVURJKSA-N 395.440 4.003 0 40 GIAB CC(C)CN1CCO[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 257277050 NWGCCHQYLWFACL-LJQANCHMSA-N 397.441 4.079 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cccc(C)n2)o1 257227840 FREMOGHIAUXKDL-HXUWFJFHSA-N 391.471 4.345 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3nccs3)CC1)[C@H]1CCCO[C@H]21 257227098 FNQHOEHXGSZJEQ-QFBILLFUSA-N 386.517 4.047 0 40 GIAB O=C(NCCc1ccc2ncccc2c1)c1ccccc1OCc1ccncc1 1616406158 BOHGLLPVNQBKJF-UHFFFAOYSA-N 383.451 4.181 0 40 GIAB CN(C(=O)c1cnn2c(-c3cccnc3)ccnc12)[C@H]1CCC[C@@H]1c1ccccc1 636017634 NWXHYCIOGLUKEN-KNQAVFIVSA-N 397.482 4.200 0 40 GIAB CO[C@@](C)(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1F 96123513 LPEBEMZGPBTXIU-FQEVSTJZSA-N 379.859 4.315 0 40 GIAB COC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12 5583087 PARNDVODIJZDEH-UHFFFAOYSA-N 389.274 4.324 0 40 GIAB COc1ccccc1[C@H]1c2cc3c(cc2O[C@@](C)(N2CCCC2)[C@H]1C)OCO3 5765759 FAZGJJUOWJTADB-UQDCGMOVSA-N 381.472 4.396 0 40 GIAB Cc1ccc(C(=O)NCCCn2c(-c3ccc(F)cc3)cc3cccnc32)cn1 12223149 BPWWOFWHOMTNPQ-UHFFFAOYSA-N 388.446 4.366 0 40 GIAB COc1ccc(CC(=O)Nc2cccc(OC3CCCC3)c2)c(OC)c1OC 12909431 CKKFHDMFLGVZAI-UHFFFAOYSA-N 385.460 4.215 0 40 GIAB CC(C)(CNC(=O)c1sc2cc(Cl)ccc2c1Cl)N1CCOCC1 13003604 SYQHDUHHRQCRLR-UHFFFAOYSA-N 387.332 4.049 0 40 GIAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(Br)cc1C 14374204 XLCVDPURYXDEGH-UHFFFAOYSA-N 385.261 4.213 0 40 GIAB COc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)c1 17227374 BQEZUUIIMKIUHB-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cc1ccc2c(CN3CCC(O)(Cn4ccnc4C(C)C)CC3)c(C)n(C)c2c1 19221436 AYYFPULJPXZELJ-UHFFFAOYSA-N 394.563 4.142 0 40 GIAB COCc1c(C(=O)Nc2nc(-c3cc(C)c(OC)cc3C)cs2)noc1C 19666801 QCHKNQRMABIQQQ-UHFFFAOYSA-N 387.461 4.131 0 40 GIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(C)=O)cc1 6336469 UVKKDTWOEMHHGM-XCVCLJGOSA-N 389.249 4.068 0 40 GIAB CCOC(=O)c1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 35312970 YPAQVPCSWJFPRR-UHFFFAOYSA-N 393.443 4.416 0 40 GIAB COC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 1448014 FVHLRDHVHRPFAY-NSHDSACASA-N 392.329 4.419 0 40 GIAB biogenic O=C(N[C@@H](c1nccs1)C1CCN(C[C@H]2CC=CCC2)CC1)c1ccccn1 12365713 LTHLHTYAXXOIAC-FXAWDEMLSA-N 396.560 4.078 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 4491949 MGPTWQCMTCOYGO-OAQYLSRUSA-N 393.487 4.408 0 40 GIAB biogenic COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)nn1 9715023 FYJSPADPGWNAFS-UHFFFAOYSA-N 391.452 4.106 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(Nc3cc(OC)nc(C)n3)cc2)cc1 11613248 BDSXOBQXEJSOQZ-UHFFFAOYSA-N 378.432 4.188 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1cccc(F)c1 11835197 AJBRGHBAGZPHEU-UHFFFAOYSA-N 375.450 4.167 0 40 GIAB Brc1ccc(-c2nnc3sc(CNCc4ccco4)cn23)cc1 20605401 LQAIXRJTVYEVLD-UHFFFAOYSA-N 389.278 4.103 0 40 GIAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C)c3)c3ccccn23)cc1 12341995 NZHQXLCQUYBQKE-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB Cc1cccnc1NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 20477002 JTOIKQFFAVYHMV-UHFFFAOYSA-N 377.288 4.053 0 40 GIAB COc1ccccc1C(=O)N1CCN(C2(c3ccccc3)CCCCC2)CC1 59360538 UVYCVDGXCAMVPI-UHFFFAOYSA-N 378.516 4.313 0 40 GIAB Cc1cc2nc(Sc3nnc(Cc4cccs4)n3C)c3ccccc3n2n1 40071549 OVFBGCONBRBEHC-UHFFFAOYSA-N 392.513 4.123 0 40 GIAB CN(C)Cc1ccc(CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 40023983 PBOHFBCPQNUSJS-UHFFFAOYSA-N 381.476 4.111 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3)sc(=O)c2c1OC 703717 PKQUUPBTVBVULJ-UHFFFAOYSA-N 375.833 4.184 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1ccc(F)cc1 818484 WRTXIDOXPWJRSL-UHFFFAOYSA-N 385.386 4.244 0 40 GIAB Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1 1326949 GIVVNZGWRBDMAG-UHFFFAOYSA-N 389.908 4.093 0 40 GIAB O=C(N[C@H](Cc1ccccc1)[P@](=O)(O)c1ccccc1)OCc1ccccc1 1643457 CCFLCVNTJITMRL-NRFANRHFSA-N 395.395 4.078 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@H](c2ccccc2)[C@@H]1N1CCCCC1 2333262 OFTBNUXVIVMQLV-OALUTQOASA-N 385.305 4.388 0 40 GIAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccco1 2383778 NGQPCVRNTHQZCC-UHFFFAOYSA-N 383.260 4.113 0 40 GIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccccc1 2400806 DUHPZVAZQUSFEI-NRFANRHFSA-N 390.483 4.070 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)o2)cc1 2637266 YIJJMWRHFFBEDR-UONOGXRCSA-N 395.484 4.204 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)CCSc2ccccc2Cl)c1 3342261 TWEZYBFREWGZGF-UHFFFAOYSA-N 394.876 4.266 0 40 GIAB COc1cccc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)c1OC 3362810 YBFLFXVBWBHGOR-GXDHUFHOSA-N 377.318 4.067 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCCc3ccccc3)s2)c1C 3464071 KTASVTYYNVHYER-UHFFFAOYSA-N 398.557 4.350 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1OC 3570998 MUDLDOUVLOHZIZ-GFCCVEGCSA-N 397.302 4.470 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 4288542 BORVKOYJBNFFKG-MZNJEOGPSA-N 392.499 4.326 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(N)c3)n2C)c(C)c1 4676288 OBZURDIBVATYAK-OAHLLOKOSA-N 395.532 4.109 0 40 GIAB Cc1sc(NC2=NS(=O)(=O)c3ccccc32)nc1-c1ccc(Cl)cc1 4738908 NGJJDERXVPLDNO-UHFFFAOYSA-N 389.889 4.333 0 40 GIAB COc1ccccc1NCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 4750007 POROTLXUCLQIKF-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB C[C@H]1C[C@H](C)CCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 5043622 XYFJGNDRIGZIKX-IATRGZMQSA-N 396.413 4.397 0 40 GIAB COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCCCC3)c1C 5361844 KYRPJBYPMPCNRD-UHFFFAOYSA-N 389.517 4.121 0 40 GIAB COc1ccccc1N1CCN(c2ncnc3c2[nH]c2cccc(Cl)c23)CC1 5490174 CPNDVMGVTVFZBJ-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1 6346353 FQMQTDRTEFUNNE-WQRHYEAKSA-N 388.533 4.492 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccc(Cl)cc1 6580879 CHGJWDYBVPQLJR-UHFFFAOYSA-N 399.922 4.083 0 40 GIAB O=C([C@H](Sc1nnc2[nH]c3ccccc3n12)c1ccccc1)N1CCCCC1 6977380 IFLZDBIAYYOFBA-GOSISDBHSA-N 391.500 4.057 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 7738741 OKEHRMKKHQDSKK-UHFFFAOYSA-N 388.240 4.251 0 40 GIAB CC(C)n1ncc2c(C(=O)NCCc3c[nH]c4ccccc34)cc(C3CC3)nc21 8275674 ATKYQOYMJXRAQI-UHFFFAOYSA-N 387.487 4.343 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)c3ccccc3C)cc2c1 9210003 NWLXTCRZQBZZAK-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CCCn3c(=O)oc4ccccc43)c2)cs1 9503152 TXEIHBHYFVEUNH-UHFFFAOYSA-N 393.468 4.445 0 40 GIAB O=C(Nc1ccccc1F)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 9530642 IVOJUJWAGCTPKQ-QGZVFWFLSA-N 393.462 4.117 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)Nc1cc(C(F)(F)F)ccc1Cl 9699723 OVYPOZMYVJGZDF-UHFFFAOYSA-N 396.756 4.375 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCCOc3ccccc3)c12 10771980 BYZOCGLOXSHSPB-UHFFFAOYSA-N 387.439 4.180 0 40 GIAB O=C(CNc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2=O)cc1 11549266 PYELIIHNUFFPIG-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB CCOc1ccccc1-c1nnc(NC(=O)c2ccc3nc(C)[nH]c3c2)s1 12143794 WOWDTVVIEVURBL-UHFFFAOYSA-N 379.445 4.041 0 40 GIAB C[C@@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)C1 12291347 NIUACUXDOIOPDD-UZUQRXQVSA-N 396.506 4.184 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1 12293446 XSFOFHBZXMJTLD-UXHICEINSA-N 387.907 4.033 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)nc2ccccc12 12628660 UPZLKCXYSCEOKH-UHFFFAOYSA-N 393.450 4.146 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)CCN3CCSC3=O)n2)cc1 12921667 SGJUTRMREKDCJJ-UHFFFAOYSA-N 391.518 4.096 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)nn2)n1 13009904 ISRJMTKJALTIMH-UHFFFAOYSA-N 385.431 4.358 0 40 GIAB Cc1ccc(C)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 13135503 QYFDIBXSBYGBMF-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB O=c1[nH]c2ccccc2nc(C(F)(F)F)/c1=N/Nc1cccc2ccccc12 13408241 ULVQUFNXTFMWKO-UHFFFAOYSA-N 382.345 4.023 0 40 GIAB Cc1cccc(NC(=O)C[C@@](O)(c2nc3ccccc3s2)C(F)(F)F)c1 14241856 DQBCNOXBACUHGZ-QGZVFWFLSA-N 380.391 4.383 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cccc(C)c2C)N2CCC(C)CC2)o1 15860315 BXHSGYVZFMSNEB-FQEVSTJZSA-N 384.520 4.173 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CNC1CCN(Cc2ccccc2)CC1 17310494 OGAAZYLKFGCECI-UHFFFAOYSA-N 392.522 4.382 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](CC(C)C)[C@H]2C1=O 18036613 JUUJKPHJIMKYQY-AQNXPRMDSA-N 398.890 4.373 0 40 GIAB Cc1nc(C2CCN(C(=O)C(C)C)CC2)nc2c1CCCN2Cc1ccccc1 19705750 MXJKPMLQOAPHJK-UHFFFAOYSA-N 392.547 4.100 0 40 GIAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccccn2)C4)cc1 20548482 LFSHJIYZFOAPBB-UHFFFAOYSA-N 386.407 4.220 0 40 GIAB biogenic O=C1C(=O)N(CN2CCCC[C@H]2c2nc3ccccc3s2)c2ccccc21 23855989 OZHNZUIWLWBDEG-KRWDZBQOSA-N 377.469 4.010 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1cc2cc(Br)ccc2[nH]1 24842293 YERDSTKTVDKUPW-UHFFFAOYSA-N 382.261 4.384 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccsc1)N(C)C 25329905 WWXAMOBVFAQHOO-ABAIWWIYSA-N 387.332 4.241 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)N[C@@H](C)CCCC(C)C)CC2)c(F)c1 26181969 DVFGHUWMDWJSGC-INIZCTEOSA-N 377.504 4.075 0 40 GIAB Cc1nc2ccccc2nc1SCC(=O)c1ccc2c(c1)CCCC(=O)N2 32331883 SEISIDVXURLPKX-UHFFFAOYSA-N 377.469 4.188 0 40 GIAB Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc3c(c2)OCO3)CCCCC1 35622516 ZSTTYGULDSDYOU-UHFFFAOYSA-N 391.475 4.279 0 40 GIAB COc1ccc2c(C(=O)CN3CCN(c4cc(Cl)ccc4C)CC3)c[nH]c2c1 35889529 AVNUWBOGMQGLDA-UHFFFAOYSA-N 397.906 4.143 0 40 GIAB O=C(Nc1ccccc1N1CCc2ccccc21)c1ccc(Cn2cncn2)cc1 36397119 SPPQQZXGQCSHMT-UHFFFAOYSA-N 395.466 4.273 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3csc(NC(C)=O)n3)ccc21 36762506 VPBWZDJFEVGDDK-UHFFFAOYSA-N 378.457 4.482 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccccc4F)cnc23)cc1 38651673 RFOVQANNRGKTBG-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB COc1ccc2c(CC(=O)Nc3nc(CN4CCCCCC4)cs3)coc2c1 40034675 GDCCLAPSLJBCDU-UHFFFAOYSA-N 399.516 4.455 0 40 GIAB O=C(NCc1cccnc1Oc1cccc(F)c1)C1C[C@@H]2CCC[C@H](C1)C2=O 40094353 YFDMIMVMPWFWIM-FKEKPDDDSA-N 382.435 4.025 0 40 GIAB Cc1ccc(C)c(OCc2nnc(SCc3cnn(-c4ccccc4)n3)o2)c1 40127384 LSDLTUBNGLVDQN-UHFFFAOYSA-N 393.472 4.138 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1C 44911694 FRCVECIPDBWLTB-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB O=C(COc1ccc(C2SCCS2)cc1)Nc1nc2c(s1)CCC2 52397576 ZDEFENNIFUDQKC-UHFFFAOYSA-N 378.544 4.128 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)N(C)c2ccc(F)c(F)c2)no1 56226476 IYURDWSBDAAFAB-UHFFFAOYSA-N 375.400 4.225 0 40 GIAB CCOc1cc(CNCCCNC)cc(Cl)c1OCc1ccc(F)cc1 57387123 IXXOCYVYYZZGPV-UHFFFAOYSA-N 380.891 4.156 0 40 GIAB COc1ccccc1N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 57456079 PWSQPYUTSVKICY-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3nnc(C4CCC4)s3)s2)cc1 61718651 YAYMSRVJDIWNRX-UHFFFAOYSA-N 386.502 4.498 0 40 GIAB Cc1c([C@@H](C)NC(=O)Nc2ccccc2N(C)Cc2ccccc2)cnn1C 65607224 VFONKYAYSLUZLP-MRXNPFEDSA-N 377.492 4.248 0 40 GIAB CC(C)(C)c1ccc(C2(C(=O)NCc3nc(Cc4ccccc4)no3)CC2)cc1 71832777 LJMRRJCEOOEVGY-UHFFFAOYSA-N 389.499 4.306 0 40 GIAB CN(C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1nc2ccccc2[nH]1 72300866 FNLUDNNPGULNNI-UHFFFAOYSA-N 391.452 4.339 0 40 GIAB O=C(CNC(c1cccs1)c1cccs1)N[C@@H]1CCOc2ccccc21 72308147 YPAWBRQVDQNVRS-OAHLLOKOSA-N 384.526 4.129 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3ccc(F)cc3)C2)n1 72345895 MKYIJSUTFFPJJH-QGZVFWFLSA-N 380.442 4.384 0 40 GIAB Cn1nccc1C(=O)N1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72350046 CNVIPCNJFYTPII-UHFFFAOYSA-N 394.906 4.079 0 40 GIAB Fc1ccccc1OCCc1cc([C@H]2CCN(CCc3ccccc3)C2)n[nH]1 72371231 AXKZRKDADXLYHU-IBGZPJMESA-N 379.479 4.202 0 40 GIAB O=C(c1ccc(CN2CCSCC2)cc1)c1ccc(Br)cc1F 85651285 HWQZUIOMSMUZRH-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB CC(=O)N(CCC(=O)N1[C@@H](C)c2ccc(F)cc2C[C@H]1C)Cc1ccccc1 95455918 HAUVBBNRMUSMCW-SJORKVTESA-N 382.479 4.099 0 40 GIAB COc1cccc(N2CC[C@H](CNCc3c(OC)ccc4ccccc34)C2)c1 95961592 DOLKMGZLPMUJLW-GOSISDBHSA-N 376.500 4.473 0 40 GIAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O 101178825 GKRZWPGGLFLQQA-FSSWDIPSSA-N 384.435 4.046 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)c1C 136689846 BIKWDXJUFXIADG-DLVCFXQMSA-N 388.467 4.257 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 222496120 SHFYGAJIZYCJQA-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224178304 VSHYHDNZQCUJFI-FQEVSTJZSA-N 380.532 4.117 0 40 GIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C 225013456 OFAORFPIBRKHKI-RTWAWAEBSA-N 398.576 4.061 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccco2)N1CCCNc1ccccc1 225033310 SWBUZKFUYRLNTK-UXHICEINSA-N 378.501 4.149 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225057014 XMGLBDGUZJDJCL-OAHLLOKOSA-N 376.865 4.050 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C(=O)N(C)C)cc1 225261447 LFZDTKKFRQESNK-NRFANRHFSA-N 380.488 4.063 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCCCCC1 225630686 NAJGKECIIYGSLR-LJQANCHMSA-N 388.552 4.475 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(Br)cc1 225785525 QECKBOZMIBXVOP-GFCCVEGCSA-N 395.322 4.212 0 40 GIAB COc1cccc(-c2noc(CNC(=S)Nc3cccc(OC(C)C)c3)n2)c1 225822906 WIJJAAOTUUCBGQ-UHFFFAOYSA-N 398.488 4.019 0 40 GIAB Cc1ccc(NC(=S)NC2(c3ccccn3)CCCC2)cc1N1CCCC1=O 225870079 UNOQTSWCIVFIDW-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1 257298810 RNJRGMPCDQVQIB-UHFFFAOYSA-N 383.463 4.119 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)N=C2S[C@H](C)CN21 260778123 RBQBGYKQJXGKIV-GQWLDOHISA-N 390.512 4.470 0 40 GIAB Cc1nc2c(n1C(C)C)CN(Cc1ccc(Cl)cc1)CC21CCN(C)CC1 306128405 GZMWINPATKJSHD-UHFFFAOYSA-N 386.971 4.405 0 40 GIAB CCC1CCC(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)CC1 408706918 FDLNZAULYBJSRR-MOKVOYLWSA-N 383.319 4.431 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408707511 JXYGMDSPPMOXIE-OAHLLOKOSA-N 388.389 4.186 0 40 GIAB CCn1cc(C(=O)Nc2ccc(Br)cc2)c(=O)c2cc(C)ccc21 408713302 RVTOHAHPYJVFFG-UHFFFAOYSA-N 385.261 4.345 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc12 409009278 CTZCFCSBRCBXCX-DEDYPNTBSA-N 390.414 4.471 0 40 GIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)c1 409409242 GIRHGGJOPDZMBX-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCn1nc(C)c(-c2ccsc2)c1C 575613183 WDSKOCGXIGHLRV-UHFFFAOYSA-N 389.908 4.320 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2C)C1 622794433 ABYXTAPMHJAIEF-NNMXDRDESA-N 392.499 4.097 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cc(C(F)(F)F)c1 1256493788 WMIJAZJJWOYUHR-UHFFFAOYSA-N 399.799 4.008 0 40 GIAB COc1ccc(-n2c(SCC(=O)OC(C)C)nnc2C2CCCCC2)cc1 876393 CORFKMGIEGCFKY-UHFFFAOYSA-N 389.521 4.367 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCC[C@H](C)C3)n12 902997 UBXDSAYCPXDFCS-ZDUSSCGKSA-N 382.533 4.158 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 1163815 LZGVKLCGXOCPKW-FFCYNSPCSA-N 389.404 4.074 0 40 GIAB CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21 1320426 JUCGEVGKPMGVET-XMMPIXPASA-N 379.500 4.428 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(C)cc4)C3)n2)cc1 1362837 PQYJJMDYBOVBBP-KRWDZBQOSA-N 392.459 4.465 0 40 GIAB Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 2179469 PCMBUAICBVFLON-UHFFFAOYSA-N 390.508 4.158 0 40 GIAB C[C@]1(C(=O)Nc2cccc3c(N)cccc23)CC1(Br)Br 2300455 RDUWQNVMPAPDBI-CQSZACIVSA-N 398.098 4.257 0 40 GIAB CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)cc1 2420401 UJKCBGFILQRGNP-OAQYLSRUSA-N 390.483 4.023 0 40 GIAB COC[C@H](C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 2635784 INFUTCKSYWEKNB-HNNXBMFYSA-N 382.485 4.252 0 40 GIAB CN(Cc1ccccc1)C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 2970207 ZVTAEHHLMCRRMD-UHFFFAOYSA-N 395.528 4.278 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21 4193327 YUPFHSDUQOTPPE-UHFFFAOYSA-N 399.512 4.342 0 40 GIAB O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1 4193492 AJGGHJDEMDXYEJ-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB aggregator CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)nc3ccccc23)cc1 4217274 RXPOHTLVUNHBNV-UHFFFAOYSA-N 377.469 4.441 0 40 GIAB CCOc1ccccc1C(=O)NCCSc1ncc(-c2ccc(F)cc2)[nH]1 4315681 MEDYMPMPRVVELY-UHFFFAOYSA-N 385.464 4.137 0 40 GIAB CC[C@H](c1nnc(SCc2c(C)noc2C)n1Cc1ccccc1)N(C)C 4494486 RTQNKKSWFSUDJF-GOSISDBHSA-N 385.537 4.236 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)Nc1ccc(F)cc1 4626135 LBZQUXKDTDDFFB-UHFFFAOYSA-N 377.379 4.188 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)s1 4673440 WSMJMJREHFAGNX-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB COc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 4723644 YCORTGJBHVSFOF-UHFFFAOYSA-N 385.529 4.343 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccccc1 4816897 USRCDZLPFLRYCR-MOPGFXCFSA-N 376.460 4.154 0 40 GIAB Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1 4905075 OBWHNQDGMZZLBG-UHFFFAOYSA-N 394.833 4.302 0 40 GIAB O[C@@H](COc1ccccc1)Cn1/c(=N/C2CCCCC2)sc2ccccc21 5180344 PAWJDRDAQUEAHQ-LINNUKDLSA-N 382.529 4.376 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1c(F)cccc1F 5358236 KUWJVFJGFKLPQX-UHFFFAOYSA-N 392.456 4.351 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1nc(-c2ccccc2)no1 5404591 WTLUUORBJSAWMH-UHFFFAOYSA-N 385.423 4.246 0 40 GIAB COc1ccc(NC(=O)CSc2ccc(-c3ccccc3C)nn2)cc1OC 5411667 QCLZESMXKKKEBJ-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB COc1cc(C)cc(OC)c1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1 5455281 HYQBRNDETWLWMK-INIZCTEOSA-N 379.456 4.422 0 40 GIAB CCn1c(SCc2ccc(Br)cc2)nc2ccccc2c1=O 6094207 PGERFJUESFDIIT-UHFFFAOYSA-N 375.291 4.471 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(C)c2c1 6155889 XMHOUIQZDFESKO-QWQRMKEZSA-N 387.476 4.238 0 40 GIAB O=C(CCc1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 6344170 IYSZTEKJBJPZGP-UHFFFAOYSA-N 388.419 4.265 0 40 GIAB CN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 6662112 ZKUIBRQBIBXHMA-HNNXBMFYSA-N 383.879 4.105 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc[nH]1 6788797 CSEJLNCMEINSCT-UHFFFAOYSA-N 380.498 4.358 0 40 GIAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccc(F)cc2)cc1 6814232 BDNRHWLMUOFZJI-JCMHNJIXSA-N 388.442 4.221 0 40 GIAB Cc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)c(C)n1-c1ccccc1C(=O)O 6962244 BDPDVDOCJQSKTQ-AQTBWJFISA-N 391.471 4.148 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 7071206 UBMQBIQYCYIMLT-SZJBZFAYSA-N 388.272 4.371 0 40 GIAB Nn1c(SCCOc2ccccc2F)nnc1-c1cc(Cl)ccc1Cl 7783554 KVGCKWPVTBCWMJ-UHFFFAOYSA-N 399.278 4.276 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NN1C(=O)c2cccc3cccc(c23)C1=O 7977869 GNPUNYTVZGYCAD-UHFFFAOYSA-N 399.233 4.017 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ccccc2c1=O 8195381 YHHXTHLRSIMYDJ-UHFFFAOYSA-N 395.528 4.463 0 40 GIAB Cc1ccc(C(C)C)cc1OCC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 8349576 SFPMGAJZKOOZAA-GOSISDBHSA-N 392.503 4.298 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1SC(F)F 8728971 GSDRHYSXBLXHDK-UHFFFAOYSA-N 392.456 4.313 0 40 GIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)c1 9226170 PONYHURCKHODGY-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc2c1OCCO2 9583330 KANHGGCZTBXKGA-OAHLLOKOSA-N 396.468 4.053 0 40 GIAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21 9950097 KRYRPPZEFKNAGG-QFIPXVFZSA-N 388.423 4.232 0 40 GIAB CCOc1ccccc1OCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11072337 KRSQXKJMHSGXCX-UHFFFAOYSA-N 376.456 4.261 0 40 GIAB COc1ccc(-c2nc(C(=O)N3CCc4ccccc43)c(C)s2)cc1OC 11867533 OIZZDLPNWIYNTJ-UHFFFAOYSA-N 380.469 4.339 0 40 GIAB COc1ccccc1CNc1ncc(-c2cc(C)no2)c(-c2ccc(C)nc2)n1 12154379 XCADFFNGAIVALQ-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(SC(F)F)cc3)cnc12 12454415 RKQIEMSFKXFRJK-UHFFFAOYSA-N 389.427 4.048 0 40 GIAB Cc1cc(C(=O)Nc2ccnn2C2CCCCC2)c2nc3n(c2n1)CCCCC3 12520563 YSQJUQSDMUOUID-UHFFFAOYSA-N 392.507 4.420 0 40 GIAB O=C(COc1cccc(Oc2ccccn2)c1)NCc1nc2ccccc2s1 12536410 NFMAXBMBCNTTRW-UHFFFAOYSA-N 391.452 4.179 0 40 GIAB COc1ccccc1-c1cc(CN2CCN(c3cccc(C)c3C)CC2)on1 12545002 ISEUYOUXCBHVKM-UHFFFAOYSA-N 377.488 4.289 0 40 GIAB C[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1nc2ccccc2[nH]1 12556722 CBHYJKANBIALLP-HNNXBMFYSA-N 375.472 4.282 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCCn1ccc2ccccc21 12607862 DNDYAGALCLWDNS-UHFFFAOYSA-N 375.476 4.095 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2ccccc12 12763622 AIRVSVSILBONQY-QGZVFWFLSA-N 388.467 4.339 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)cc2)cs1 12765361 AQRAKINWIIILQJ-FQEVSTJZSA-N 391.496 4.362 0 40 GIAB CC(C)(C)c1noc(CSc2nnc(NCc3ccc(F)cc3)s2)n1 12909751 QNDZRJKPBFHDJH-UHFFFAOYSA-N 379.486 4.262 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)c3ccccc3COc3ccccc3)ccc21 12919277 SGZPSOYFNQAMFS-UHFFFAOYSA-N 386.451 4.427 0 40 GIAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cnc(Cl)c(Cl)c1 13012239 YJSONMRRXHBUKD-UHFFFAOYSA-N 388.258 4.184 0 40 GIAB CC(C)(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21 13696476 LYGIDBVNNVPWGU-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 13770262 BQFDYFYCLFRASN-QZNHQXDQSA-N 383.463 4.343 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(Cl)c1Cl 14796855 ULJKLPWYYJYZCF-UHFFFAOYSA-N 381.284 4.461 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1C(=O)O 16400198 HWVNBUVLGRJLGE-FPYGCLRLSA-N 395.267 4.218 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)Cc2ccccc2C)on1 19237083 NUFXPORULAQHSX-HXUWFJFHSA-N 390.487 4.353 0 40 GIAB COc1cccc([C@@H]2CN(C(=O)CC3CCCCC3)[C@@H]3CCCCC(=O)N[C@@H]23)c1 19712860 SSXURQDMZWGMNJ-IMSXRSKXSA-N 398.547 4.019 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(COc3ccc(F)cc3)on2)cc1 19714666 FXZRXKCWMYEFMJ-NRFANRHFSA-N 396.418 4.379 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1OC 20143229 AWHAPBSVDJZSQV-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB COc1ccc(/C=C/C(=O)NCCSCc2ccccc2Cl)cc1OC 20240116 WGMMNDOZDFFHNZ-CSKARUKUSA-N 391.920 4.420 0 40 GIAB O=C(NCCCN1CCCC1)c1ccc(OCCSc2ccccc2)cc1 20492519 HSCYBAMYVIPXLM-UHFFFAOYSA-N 384.545 4.073 0 40 GIAB COc1ccc([C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)NC(C)=O)cc1 22864379 LSDZUKKHGVXFBI-MRXNPFEDSA-N 381.259 4.208 0 40 GIAB Cc1ccc(CNC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1F 23174498 WZBRHYMPRNWSQE-IBGZPJMESA-N 384.451 4.342 0 40 GIAB CCOc1ccccc1CCC(=O)NCc1cc2c(cc1OCC)C[C@@H](C)O2 24646176 VUIKCWILEHCJAX-MRXNPFEDSA-N 383.488 4.056 0 40 GIAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1COc1ccccc1 24663639 BYGHSRXKBFDAEN-FQEVSTJZSA-N 389.451 4.178 0 40 GIAB CCc1ccc(O[C@@H](C)C(=O)NCCc2csc(-c3ccccc3)n2)cc1 27992601 ZDMXMOABYVEDGP-INIZCTEOSA-N 380.513 4.499 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3noc(-c4ccc(C)cc4)c3c2)C1 28049081 ZDWJXYUPOMPMOD-GOSISDBHSA-N 392.455 4.219 0 40 GIAB Cc1nn(-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)c(C)c1Cl 28241368 VWSGDXPPCCPMCH-UHFFFAOYSA-N 397.788 4.147 0 40 GIAB COc1ccc(CN[C@H](C)c2cccc(Br)c2)c(OC)c1OC 28925675 WYZIKAWCNGEKCN-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccc(CN3CCCC3)cc2)ccc1Cl 30862588 DNVDBQJLMNJDFY-UHFFFAOYSA-N 386.879 4.365 0 40 GIAB CC(=O)Nc1ccc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc1 32922923 WZPULHZVVHLVIX-UHFFFAOYSA-N 378.350 4.137 0 40 GIAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)NCc1ccccc1 33174845 UCZCAKCXWPFTNV-UHFFFAOYSA-N 398.919 4.151 0 40 GIAB CCOc1ccc2c(c1)c1nnc(SCc3nc4ccccc4[nH]3)nc1n2C 35314401 WVOCKMGLEORCEJ-UHFFFAOYSA-N 390.472 4.084 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Nc1nnc(Cc2ccc(F)cc2)o1 38488584 LUTQLINMKJXGLY-UHFFFAOYSA-N 376.775 4.106 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 40079841 KCOWNDVQDWDHDU-ZDUSSCGKSA-N 399.422 4.080 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2C(=O)C1CCN(C(=O)c2ccco2)CC1 40090493 DHFHFWDJAJVRCX-UHFFFAOYSA-N 380.488 4.235 0 40 GIAB C[C@@H](NC(=O)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(F)c1 40103435 SPIIWHISYCWKRR-GFCCVEGCSA-N 395.837 4.338 0 40 GIAB C[C@@H](NC(=O)Nc1cc(Br)ccc1Br)c1ccncc1 40104716 HGOJBQDEWYYXKO-SECBINFHSA-N 399.086 4.489 0 40 GIAB O=C(Nc1cccc(OC(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 40120506 FHPNNPRGNDIMKF-UHFFFAOYSA-N 381.810 4.296 0 40 GIAB COc1ccc(C)cc1C(=O)CCC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 40160840 HXJABQSREVIKLQ-QGZVFWFLSA-N 391.471 4.030 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c(Br)c1 40942649 BXOVKFJMSRDPCP-UHFFFAOYSA-N 394.265 4.046 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 44872929 XKKWYCWHDNWXBJ-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB COc1ccccc1NC(=O)c1csc(Cc2nc(-c3ccccc3)no2)n1 49006151 VGCWFWFXJJESPN-UHFFFAOYSA-N 392.440 4.045 0 40 GIAB Cc1noc(C2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)n1 54678953 JJTSIGBWRXBVTQ-FQEVSTJZSA-N 394.450 4.077 0 40 GIAB COCc1cccc(C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)c1 55833658 LZDHKGAMTUEOMY-UHFFFAOYSA-N 392.430 4.154 0 40 GIAB O=C(N[C@@H]1CCCc2[nH]c(=O)ccc21)C1(c2cccc(Cl)c2)CCCCC1 56401431 DMNZFYQXDUQRTR-LJQANCHMSA-N 384.907 4.424 0 40 GIAB Cn1c(Cl)cnc1CNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 58323208 BQAWKUVIRYUVHS-UHFFFAOYSA-N 392.846 4.326 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)cc1 59176125 UEEWGTSITQEBEU-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB O=c1c2ccccc2c(-c2nc(-c3cccc(F)c3)no2)nn1-c1ccccc1 64949533 DFSYCRKZSQYJDT-UHFFFAOYSA-N 384.370 4.242 0 40 GIAB O=c1c2cc(-c3cccc4ccccc34)nn2ccn1Cc1ccc2c(c1)OCO2 67260737 KNRLSFSQDBTCCM-UHFFFAOYSA-N 395.418 4.093 0 40 GIAB CC(=O)Nc1ccc(/C=C2/CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1 69878576 ALIAKQYZOKVMIM-UVTDQMKNSA-N 399.372 4.318 0 40 GIAB CC(C)n1c(SCC(=O)Nc2cccnc2)nnc1-c1cc2ccccc2o1 72191590 NRBPEWREJDGXRA-UHFFFAOYSA-N 393.472 4.398 0 40 GIAB COc1cc2c(cc1OC)[C@@H](CCc1c(C)noc1C)N(C(=O)C1CCC1)CC2 72342693 MQUCVIJYIMJWIL-HXUWFJFHSA-N 398.503 4.167 0 40 GIAB O=C(Cc1cccs1)N[C@@H]1CCC[C@H](OC(=O)Nc2ccc(F)cc2)C1 77200323 YICPPLPZFCSMJM-CVEARBPZSA-N 376.453 4.106 0 40 GIAB O=C(C[C@@H]1OCCc2ccsc21)N1CCn2cccc2[C@@H]1c1ccccc1 89828155 QUZJBOIBOPMWSS-FPOVZHCZSA-N 378.497 4.185 0 40 GIAB Fc1ccc(CN2CCCC[C@H]2c2nnc3n2CCCC3)cc1C(F)(F)F 92812036 UQZNSERWDMFABH-INIZCTEOSA-N 382.405 4.500 0 40 GIAB CC[C@H](O)CN1CCC(Nc2nc(C)nc3scc(-c4ccccc4)c23)CC1 95443238 PXEQFZWTONICAA-SFHVURJKSA-N 396.560 4.314 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)cc2)CC1 95474157 WMFPTIJTEWZCEH-UHFFFAOYSA-N 379.479 4.020 0 40 GIAB C[C@H](NC(=O)Nc1cccc(Br)n1)c1cccc(OC(F)F)c1 95943826 IJFBWRUTHNSJJC-VIFPVBQESA-N 386.196 4.328 0 40 GIAB FC(F)Oc1ccc(CNc2c[nH]nc2-c2ccccn2)cc1Br 95997215 OGUCIIQZALSMAM-UHFFFAOYSA-N 395.207 4.448 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccccc3Cl)nnc12 100586537 SFRPIMMDMIMGDW-NSPYISDASA-N 388.924 4.431 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@@H]2C1 102592258 OOTDHARVYWXTCG-LEWJYISDSA-N 388.467 4.401 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccc(OC)cc1 103591699 OAVDKGQUXLCHHX-IBGZPJMESA-N 375.424 4.402 0 40 GIAB CCc1ccc(OCC(=O)NCCCc2cccc(C)c2)c(Br)c1 218864988 OBAYLXVLVRQXSL-UHFFFAOYSA-N 390.321 4.448 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219049717 KBLFECIQYTXHNR-INIZCTEOSA-N 387.439 4.316 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1cccnc1 222598335 JOLBTLIYHUYHCJ-JHVJFLLYSA-N 389.528 4.473 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1cnc(-c2cccc(F)c2)nc1 222622928 LPELUUZBVZHIBA-UHFFFAOYSA-N 390.187 4.437 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223016515 IFVDUQBNHNOUPF-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)N1CCCC1 224017478 XSNUWEVKCLUFBQ-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB Cc1ccc(C)c(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224509317 YZQBQRNTJKPGTJ-OAQYLSRUSA-N 394.559 4.078 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1OC 224897553 XRTSLVFGZFNMJB-INIZCTEOSA-N 383.488 4.009 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC[C@@H](C)C1 225831425 SEBNQZKMUFLESD-QVKFZJNVSA-N 377.481 4.184 0 40 GIAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)S1 260769298 LLKDZNAIGMDENH-JSNMRZPZSA-N 376.485 4.167 0 40 GIAB O=C(CN1CCCCCC1)Nc1cc(Br)ccc1Br 408581133 GLFVAZSBXRUNRR-UHFFFAOYSA-N 390.119 4.026 0 40 GIAB O=C1OC(c2ccco2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 408837875 AIXLYIAMFVDUDC-FOWTUZBSSA-N 393.782 4.497 0 40 GIAB Cc1ccc(/C=c2/sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc1 408976369 FLLYPDOWXHPDEK-OQLLNIDSSA-N 399.313 4.145 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)N1CCc2cc(F)ccc21 513544092 DABPTEVVFYIHFW-UHFFFAOYSA-N 386.224 4.181 0 40 GIAB CCc1cnc(CCNC(=O)N2Cc3ccc(C)c(Br)c3C2)s1 660765700 BUVYWAFNLKCTMH-UHFFFAOYSA-N 394.338 4.044 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H](c2ccc3c(n2)N(C(=O)C2CC=CC2)CCC3)C1 685940522 NLBIOIJDMSLNHN-GOSISDBHSA-N 397.519 4.051 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1 873464 IQLAODOUISZSJU-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cc1cc2cc(C)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2cc1C 902933 IDKQDSSCRINPEO-UHFFFAOYSA-N 394.496 4.297 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1 935962 YSSOMNYAHGFTKW-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(Cl)cc1Cl 1402845 MDXHVEWEFLPNEK-UHFFFAOYSA-N 378.664 4.059 0 40 GIAB Cc1cc(S[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1 1470167 PBZGELPWAJAECO-ZDUSSCGKSA-N 394.686 4.143 0 40 GIAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2151970 ZUWVSAKIMUJPRA-AWEZNQCLSA-N 389.448 4.009 0 40 GIAB biogenic Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C3=O 2431295 JEEYGCXNNOFGDI-FQEVSTJZSA-N 387.391 4.145 0 40 GIAB Cc1cccc(OCCN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c1 2616665 UOSAGRWNZKPEKB-LJQANCHMSA-N 393.270 4.148 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3 2749296 YNCWEOYUIKKWMT-UHFFFAOYSA-N 396.319 4.157 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccc(OC(F)F)cc1 3381261 XGODDVSEOVUQMS-UHFFFAOYSA-N 384.810 4.021 0 40 GIAB O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1 4540045 LUBSIUMAHKLQEX-HXUWFJFHSA-N 387.391 4.091 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1ccccc1 4734513 NSYHRPUIFGULFI-HSZRJFAPSA-N 381.435 4.352 0 40 GIAB O=C(COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1)Nc1ccccc1 4782580 DIVJWARIQLRCFB-QNGOZBTKSA-N 398.418 4.049 0 40 GIAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1csc(-c2ccc(F)cc2)n1 5206616 PXFMPGFUGAMUDN-ODLFYWEKSA-N 396.443 4.170 0 40 GIAB COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccccc1F 5322739 GACQTQKGJLKASD-UHFFFAOYSA-N 395.430 4.401 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1 5592704 CFFXEJKBQKFPQA-SFHVURJKSA-N 388.467 4.317 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC 6009189 MNIWZHXVMWEFGB-WQRHYEAKSA-N 399.468 4.257 0 40 GIAB CCOC(=O)/C(=C/c1ccc(Cl)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1 6024486 JRZRJUSSVQJRTF-NTEUORMPSA-N 388.876 4.359 0 40 GIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C12CC3CC(CC(C3)C1)C2 6053705 XRWPSIIJFVVPMC-PGBBXINNSA-N 397.487 4.018 0 40 GIAB COc1ccccc1CSc1nc2ccccc2c(=O)n1-c1cccnc1 6107699 HGZXRJQVPFSOII-UHFFFAOYSA-N 375.453 4.082 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)C1 6163806 OVJJQLQBQUGJQL-AWEZNQCLSA-N 389.908 4.075 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 6251889 ISFUIYUJKIDFIV-LLVKDONJSA-N 393.892 4.473 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1cccc(O)c1)S[C@H](C)C(=O)N2 6679207 RFDAXSNLIWXUDK-KZULUSFZSA-N 383.448 4.189 0 40 GIAB C#CCOc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 7008856 JJQYXHATUXLCAW-NUGSKGIGSA-N 383.757 4.220 0 40 GIAB CC1CCC(N(C)C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1 7427843 LAJMFDZXXUISSS-UHFFFAOYSA-N 398.576 4.333 0 40 GIAB O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc(F)cc1F 7446433 PGSMGAULUZRCGZ-UHFFFAOYSA-N 375.375 4.292 0 40 GIAB CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1 7451069 LQTGYGQKHCCOBP-UHFFFAOYSA-N 388.467 4.304 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1C 8025617 FMGPZGGBHXSYIJ-UHFFFAOYSA-N 390.936 4.330 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3cc(S(C)(=O)=O)ccc3C)c2)cs1 8036362 NPGPRBUPOSHSIU-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1c(-c2ccccc2)noc1C 8388300 RAEVSHBRQNZASS-UHFFFAOYSA-N 386.455 4.383 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(CN2CCCC2=O)cc1 8710744 FBWJXWYCSMHNEI-UHFFFAOYSA-N 377.488 4.052 0 40 GIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C)s3)[C@@H](c3ccco3)C2)cc1 8745650 HIQRBWWOIDUXMR-MRXNPFEDSA-N 398.513 4.218 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccnc2SCc2c(C)noc2C)c1 8751419 OEVTZHGNPLDCNX-UHFFFAOYSA-N 381.457 4.434 0 40 GIAB C/C(NNc1cccc2ccccc12)=C1/C(=O)N(c2ccccc2)C(=O)N=C1O 9357243 IKCBISIWCHCQQJ-RGEXLXHISA-N 386.411 4.154 0 40 GIAB O=c1c2ccsc2ncn1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 9721887 XPFOEMYQZGRZLZ-OAQYLSRUSA-N 394.427 4.253 0 40 GIAB O=C(Nc1nc(CN2CCCC2)cs1)c1c2c(nc3ccccc13)CCC2 9751098 FYQNNZSIODBEDS-UHFFFAOYSA-N 378.501 4.028 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(NC(=O)C2CC2)s1 10306630 QXPIXWGBRYHPJQ-UHFFFAOYSA-N 397.544 4.359 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)c1 10338580 NZZQGLAKVCHKIF-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1nc(SCC(=O)N2c3ccccc3CC[C@@H]2C)n(C[C@H]2CCCO2)c1C 10380757 ODHGOMPTRCHSJR-HNAYVOBHSA-N 399.560 4.139 0 40 GIAB O=C1S[C@@H](Nc2ccccc2Br)C(=O)N1c1ccc(F)cc1 12136917 MTLWFMPLJQADBE-CYBMUJFWSA-N 381.226 4.226 0 40 GIAB Cc1cc2oc(C(=O)N3CCn4c(C)ccc4[C@@H]3C(C)C)cc(=O)c2cc1C 12290530 MKBSXOOWAZZGMC-QFIPXVFZSA-N 378.472 4.373 0 40 GIAB Cn1c(SCc2cccnc2)nc2scc(-c3ccc(F)cc3)c2c1=O 12538678 CONKYZLBZIZUQA-UHFFFAOYSA-N 383.473 4.488 0 40 GIAB O=C1c2ccccc2N[C@H](c2cccc(C(F)(F)F)c2)N1C[C@@H]1CCCO1 12555054 NZQROLQAHFRKDH-YJBOKZPZSA-N 376.378 4.451 0 40 GIAB COc1ccccc1-c1cc(CN2CCN(c3ccccc3Cl)CC2)on1 12588028 JHFWZWLZLSCEPG-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB Cc1cn2c(/C=C/C(=O)NCc3ccc(-c4csc(C)n4)o3)c(C)nc2s1 12601316 LNUIOQFJUHXICU-FNORWQNLSA-N 398.513 4.367 0 40 GIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(F)cc1Cl 12783671 WWCOBCMOJKUTFU-UHFFFAOYSA-N 391.855 4.178 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c1 13009622 PEFCRBCXAJANRZ-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1C 13582296 UMUALEIAXYBBCE-UHFFFAOYSA-N 381.213 4.251 0 40 GIAB CN(C)Cc1cc([C@@H]2CCCCN2C(=O)C2(c3ccccc3)CCCC2)nn1C 19709126 QEGLENGJRJNASB-QFIPXVFZSA-N 394.563 4.047 0 40 GIAB COc1cccc(O[C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)c1 20110217 XOGVPKYRVAZGEF-CQSZACIVSA-N 379.909 4.166 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1OC[C@@H]1CCCO1 21844106 ZBMFMJWTEVALFA-INIZCTEOSA-N 379.378 4.193 0 40 GIAB Cc1cc(C(=O)CCC(=O)NC[C@@H](c2ccccc2)N2CCCC2)c(C)s1 23741484 XDTQHZNKULQKAE-FQEVSTJZSA-N 384.545 4.281 0 40 GIAB COc1ccc(OC)c(C(=O)N(Cc2cccc(Br)c2)C2CC2)c1 25093987 SCAXVOMCGLPGLC-UHFFFAOYSA-N 390.277 4.271 0 40 GIAB O=C(COc1ccccc1)NC[C@@H](c1ccccc1Cl)N1CCCCCC1 27749345 JFFKKIAXJUDTMM-NRFANRHFSA-N 386.923 4.452 0 40 GIAB Cc1nc(CCNC(=O)c2oc3ccc(Br)cc3c2C)cs1 27991705 DOEKECMDUAUMHU-UHFFFAOYSA-N 379.279 4.241 0 40 GIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc(OC)c1C 28685845 KTNLQGWSHPFNRJ-UHFFFAOYSA-N 396.468 4.323 0 40 GIAB CC(=O)N[C@@H](C)CCc1ccc(C(=O)CSc2nc3ccccc3o2)cc1 32778336 XVUANJKJBJYPHI-AWEZNQCLSA-N 382.485 4.260 0 40 GIAB Cc1ccc(SCCNC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1 32827306 NXPTUUVHBHEMKO-UHFFFAOYSA-N 391.496 4.164 0 40 GIAB CCOC(=O)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(C(=O)O)c1 32936491 AYICDFFYZGTLDR-UHFFFAOYSA-N 376.821 4.129 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2cccs2)c1 35290338 HHJWKCAQFZAZEO-YQQQUEKLSA-N 383.517 4.268 0 40 GIAB COCCNC(=O)c1cc(-c2ccccc2)nc2onc(-c3ccc(C)cc3)c12 36618381 IOTPEUBCFLFXIT-UHFFFAOYSA-N 387.439 4.241 0 40 GIAB CCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 39563647 GEDTZEVRUYQBNT-LJQANCHMSA-N 394.475 4.060 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1 39753959 YCKCOHKWUJNPGM-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC[C@@H]3CCCO3)o2)c1 39844029 AHJRZTJCBQSKSI-KRWDZBQOSA-N 398.484 4.074 0 40 GIAB COc1cc(CNC(=O)CCc2ccccc2F)ccc1OCc1ccncc1 40121667 WSNZOCAPNKUQGX-UHFFFAOYSA-N 394.446 4.057 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1nnc(-c2ccccc2)n1 40161420 VMPXRVWCOFEDLQ-OAQYLSRUSA-N 379.423 4.294 0 40 GIAB OC1=Nc2c(ncn2-c2cccnc2)[C@@H](c2ccc(F)c(Br)c2)C1 40268211 ZVBAVCIALGDFLC-GFCCVEGCSA-N 387.212 4.293 0 40 GIAB Cn1c(C(=O)NCCCn2ccnc2)cc2oc(-c3ccccc3Cl)cc21 40286333 BBZUNARFGKVICV-UHFFFAOYSA-N 382.851 4.108 0 40 GIAB C[C@H](Sc1nnc(N2CCCC2)s1)C(=O)Nc1ccc2ccccc2c1 52911610 XZTARXZXVYKMRL-ZDUSSCGKSA-N 384.530 4.411 0 40 GIAB O=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)Nc1nccs1 56503369 HEYSTQNBVAKQJS-UHFFFAOYSA-N 385.411 4.032 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 57315674 WPUGKLSEZQECPP-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1sc(NC(=O)[C@H](C)OC[C@@H]2CCCCO2)nc1-c1ccc(F)cc1 58024067 QHBYHIADJNEKQW-LRDDRELGSA-N 378.469 4.170 0 40 GIAB O=C(N[C@H](Cc1cccc(F)c1)c1cccc(F)c1)[C@@H]1Cc2ccccc2O1 58367023 AKFQQZCKKDEMPC-IRLDBZIGSA-N 379.406 4.369 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](NC[C@H]1CCCO1)c1ccccc1 58445842 LRRQTUSQZIUAFZ-QZTJIDSGSA-N 379.287 4.442 0 40 GIAB O=S(=O)(NC[C@@H](NC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1 59121217 QUHNGUBOKUKNFI-HXUWFJFHSA-N 392.952 4.282 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 59133030 UBWDAFISXGACJK-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3nn(-c4ccccc4C)c4c3CCC4)c2)no1 65560264 QYKKBMIWOORQGJ-UHFFFAOYSA-N 399.454 4.280 0 40 GIAB O=C(Nc1ccc(CN2CCOC2=O)cc1)Nc1ccccc1C(F)(F)F 69946280 VKJUTXOKVUYZLB-UHFFFAOYSA-N 379.338 4.302 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2SC(C)C)cc1 72217550 NKHUEBMQBCXPOS-GOSISDBHSA-N 376.547 4.416 0 40 GIAB Cc1cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)c(C)s1 84081745 RTYWIZQAFWWUAB-UHFFFAOYSA-N 392.908 4.215 0 40 GIAB O=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1ccccc1-c1ccccc1 84562887 MSLDHYKKRPBKIL-UHFFFAOYSA-N 376.437 4.307 0 40 GIAB COc1ccc(SCC2CCN(C(=O)NCc3cccs3)CC2)cc1 90608287 JKIHMZLYXZYIQW-UHFFFAOYSA-N 376.547 4.471 0 40 GIAB O=C(CSc1ccc(F)c(F)c1)Nc1ccc(-n2cnc3ccccc32)nc1 95349385 XVSHLLNAMYOCGO-UHFFFAOYSA-N 396.422 4.430 0 40 GIAB Cc1ccc(N(CC(=O)N2CCCCC2)Cc2nnc(-c3ccccc3)o2)cc1 95956460 LXNKAJRNHHFULM-UHFFFAOYSA-N 390.487 4.064 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CN(Cc3ccccc3Cl)C2)C1 96202439 BFLLRVHQVGFYEO-UHFFFAOYSA-N 389.326 4.270 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1C 102625597 FEMKVCCWUYLTBN-XMDBHEJHSA-N 391.467 4.448 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1 136690673 MQHVOSNFZZSTMX-DLVCFXQMSA-N 388.467 4.203 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)n1cc(C(N)=O)c2ccccc21 216908490 CALWHAKAKOVWOS-SNVBAGLBSA-N 377.227 4.155 0 40 GIAB CCc1ccc(NC(=O)[C@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1 220533550 CZLXSPFJMGLINW-IBGZPJMESA-N 388.533 4.049 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 222625574 BRZNPFMPZOTBRS-REWPJTCUSA-N 394.559 4.302 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 222900947 FAJIBUZDFWPNMH-IBGZPJMESA-N 379.460 4.081 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(OC)c(Cl)c1 223468250 HIARTPHHEXNDHS-UHFFFAOYSA-N 377.853 4.122 0 40 GIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223524813 PWZJIAHZGVNVJS-PMACEKPBSA-N 377.517 4.032 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224155760 NMZHSWLTMTUVEF-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)c2cccnc12 225874570 PJJPURKCDNKJNA-UHFFFAOYSA-N 394.446 4.460 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(OCC2CCOCC2)nc1 240002251 PQDMXXDVUSFVTN-UHFFFAOYSA-N 380.366 4.158 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 245225289 RMCAGPMISDBGBY-GOBLKYCHSA-N 381.495 4.112 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 248191555 LMWTYJYVPCZGRO-FDICVXPISA-N 398.473 4.189 0 40 GIAB O=C(NCCc1ccccc1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390831899 VVHVJATUXWWSBS-UHFFFAOYSA-N 394.441 4.099 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC 409003911 MEZNEEUWTQTQPM-DHDCSXOGSA-N 387.819 4.100 0 40 GIAB C[C@](O)(CSc1cccc(F)c1)C(=O)Nc1ccc(Oc2ccncc2)cc1 509509046 PCZDPLZDAMAAQO-NRFANRHFSA-N 398.459 4.495 0 40 GIAB O=C(c1ccc2cc[nH]c2n1)N1CCC(c2nc(C(F)(F)F)cs2)CC1 560328351 VDNWRXJJYVKAQV-UHFFFAOYSA-N 380.395 4.058 0 40 GIAB CCc1nc(C)c(CNC(=O)N2CCC(C)(c3ccc(Cl)cc3)CC2)o1 562366554 YKNFOKHPXJNZEN-UHFFFAOYSA-N 375.900 4.462 0 40 GIAB Cc1ncc(CNC(=O)N[C@@H]2CCCCc3cc(Br)ccc32)o1 661309477 PAOOOUNUJKJXII-MRXNPFEDSA-N 378.270 4.012 0 40 GIAB CCOC(=O)c1nc2c(I)cccc2c(Cl)c1Cl 685937489 YKLJEXCVKQWNCQ-UHFFFAOYSA-N 396.011 4.323 0 40 GIAB CCCn1c(SCc2ccc(Br)cc2)nc2cc(C)[nH]c2c1=O 1889070490 GXMAJOPZOFYXMU-UHFFFAOYSA-N 392.322 4.498 0 40 GIAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@@H]2CCCCN2Cc2cc[nH]n2)n1 2037905318 FZTCHHBPCZVWRM-INIZCTEOSA-N 383.525 4.052 0 40 GIAB O=C([C@@H]1CCCN(Cc2csc(C3CCCC3)n2)C1)N1CCC(F)(F)CC1 2298205625 YITBSVNPFAONAJ-MRXNPFEDSA-N 397.535 4.270 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)c(C)c1 869073 NJHBKYXGNPICEK-UHFFFAOYSA-N 380.517 4.447 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c(C)c2c1 28403114 UADMWDDLJZMAAV-GOSISDBHSA-N 398.528 4.168 0 40 GIAB O=C(Nc1cccc(CNCc2ccccc2OCc2cccnc2)c1)C1CC1 30629169 OEVFXFZYQJNLQK-UHFFFAOYSA-N 387.483 4.299 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@H]2CCCc3ccccc32)c1 36479389 AVITWMLWZHBXSF-FCHUYYIVSA-N 394.515 4.035 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1)c1ccc(F)cc1 1377939 KDJBOSROELOFBJ-WOJBJXKFSA-N 381.451 4.173 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 4860767 ZSOHUXACJHFNDT-HNNXBMFYSA-N 398.532 4.096 0 40 GIAB CCOC(=O)c1csc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)n1 6535887 RGKYMTCHNUKKFA-MRVPVSSYSA-N 389.260 4.033 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816582 OGGXJYSGQYJRFH-WOJBJXKFSA-N 378.451 4.449 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@@H]1CCCO1 2424831 VSMICWNRUDGSNT-KXBFYZLASA-N 395.842 4.171 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccccc3)n2)cc1OC 36630837 ZEAKEIQIWFNNQF-CYBMUJFWSA-N 384.457 4.233 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408707165 HLSOLXZHULDWIL-CYBMUJFWSA-N 396.796 4.028 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088639 IAANRHWRVUWSJF-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB COc1ccc(CN2C(=O)/C(=C/c3ccsc3)c3ccccc3C2=O)cc1 33376364 CFXZBABMUMZYOQ-UDWIEESQSA-N 375.449 4.480 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ncnc3sc4c(c23)CC[C@H](C)C4)c1 2645239 WOUNIDAEVRCYNU-LBPRGKRZSA-N 395.484 4.036 0 40 GIAB COc1cccc(C(=O)Nc2ccc(Br)c3cccnc23)c1OC 27930239 BKTYESFJQJPQDM-UHFFFAOYSA-N 387.233 4.267 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc2cc(C)c3cccc(C)c3n12 11903188 OXWPBQRWTDCRAU-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB O=C(c1cnc(NCCc2c[nH]c3ccccc23)c(Cl)c1)N1CCCCC1 60445764 WQFGFJQIOWPMMG-UHFFFAOYSA-N 382.895 4.497 0 40 GIAB O=C(Cc1coc(-c2ccccc2)n1)NCCc1ccc(Br)s1 22994527 BVRZONPFCNHAPL-UHFFFAOYSA-N 391.290 4.067 0 40 GIAB CCCN(CC(F)F)C(=O)COc1ccc2ccccc2c1Br 58155641 AOVIECVCNSWYIT-UHFFFAOYSA-N 386.236 4.485 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1C 43008539 KCAKXWQATITVPF-MSOLQXFVSA-N 377.488 4.353 0 40 GIAB CC(C)c1c(C(=O)N2CCO[C@@H](c3ccccc3)C2)cnn1-c1ccc(F)cc1 24794206 KIPCTISUZRPNFU-OAQYLSRUSA-N 393.462 4.349 0 40 GIAB COc1cccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)c1 2914542 OVSUSJYTZLLFPN-IAGOWNOFSA-N 385.265 4.196 0 40 GIAB O=C([C@@H](Sc1nncn1-c1ccccc1F)c1ccccc1)N1CCCCC1 6981129 GINRGBFQQAXLPM-IBGZPJMESA-N 396.491 4.252 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)Cn2c(SC(C)C)nc3ccccc32)c1C 12520345 VOQFPTFERSPSOA-UHFFFAOYSA-N 385.489 4.151 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(OC)c1 3268335 YCYNPRPRYCKGSH-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COCCCNc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 2237904 AYOUZDGVUJNWBH-UHFFFAOYSA-N 384.480 4.194 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2C)c1 12819067 JQGWFVKXTCPKDQ-GOSISDBHSA-N 389.879 4.408 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)s2)cc1 3461464 IIUUHPSLMRPJIL-ZIAGYGMSSA-N 390.578 4.441 0 40 GIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)no2)cc1 28296153 GXAMKQUGPZILPI-IBGZPJMESA-N 397.475 4.002 0 40 GIAB O=S(=O)(Nc1ccc2oc3ccccc3c2c1)c1ccc2c(c1)OCCO2 7056003 IMXCNRKQWSUURT-UHFFFAOYSA-N 381.409 4.158 0 40 GIAB COc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1OC(F)F 48740334 IIKCZFZHMAWCHN-ZDUSSCGKSA-N 383.391 4.403 0 40 GIAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccccc2)cc1 408699804 ZMOGEZDJNPEXIR-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB C[C@H](NC(=O)c1cccs1)C(=O)N1CC=C(c2cccc3ccccc23)CC1 63691231 IMEUPVUQSVEWAB-INIZCTEOSA-N 390.508 4.336 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1 5126571 RBGXSGZDBWQBCG-MDZDMXLPSA-N 380.469 4.452 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc2N1CC(C)C 15867689 LQKKSAXGFAJPKI-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB C[C@H]1CCN(C(=O)CNc2ccccc2N2CCCC2=O)c2ccccc2S1 8163087 ZQXINLSMELKBEW-INIZCTEOSA-N 395.528 4.143 0 40 GIAB Cc1nc2cc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)ccc2o1 8133888 HAVNXJPNJRDVRC-UHFFFAOYSA-N 379.460 4.192 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)C3=Cc4ccccc4OC3)c2cc1Cl 7638151 DZQQNBYHJZKWLZ-UHFFFAOYSA-N 382.799 4.274 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 4677865 ANNZQYVPOWNRHQ-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB COc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc(OC)c1OC 6759532 ZLRFVXKUUOUWMO-UHFFFAOYSA-N 396.321 4.328 0 40 GIAB CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(Br)cc1)C2=O 19323912 SFWLTVBQXGEAQB-UHFFFAOYSA-N 391.353 4.235 0 40 GIAB biogenic C[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)N(c1nccs1)C1CCCCC1 9377713 AGCBTGARNOFZEV-GFCCVEGCSA-N 394.443 4.333 0 40 GIAB CCOC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)c2ccccc2[nH]c1=O 72325678 XVYAHVODXQFSTO-GOSISDBHSA-N 395.455 4.106 0 40 GIAB biogenic CC(C)n1c([C@H]2CCCN(CCC(=O)N3CCC[C@H]3C)C2)nc2ccccc21 72305161 OGRKSUSQAHHCPV-MOPGFXCFSA-N 382.552 4.198 0 40 GIAB CC(C)N1Cc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C1 95466289 SKIMHQMJVWFWHK-UHFFFAOYSA-N 384.423 4.230 0 40 GIAB COc1ncccc1NC(=O)N1CCCCC[C@@H]1C[C@H](O)c1cccs1 79046296 KNRYYBLUOAGOFC-ZBFHGGJFSA-N 375.494 4.052 0 40 GIAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 21467247 UWLGWJGVHCNACG-ARFHVFGLSA-N 385.460 4.036 0 40 GIAB CC1CCN(C(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)CC1 28302689 BTSAOGQTSOCNRJ-QGOAFFKASA-N 387.476 4.230 0 40 GIAB Cc1cccc(CN2CCN(C)[C@H](c3cn4c(-c5ccncc5)cccc4n3)C2)c1 306127387 FXJNXBMDWFWDKI-DEOSSOPVSA-N 397.526 4.193 0 40 GIAB O=C(Nc1ccc2nc(O)[nH]c2c1)c1cccc2c(Br)cccc12 408621091 JPRVGELSSBRBNL-UHFFFAOYSA-N 382.217 4.437 0 40 GIAB CCc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)cc1 33088982 NOCCYNUHHBTWLO-UHFFFAOYSA-N 397.272 4.135 0 40 GIAB CC(=O)Nc1ccc(CCNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)cc1 505770711 IFEGENVLUWPTJH-UHFFFAOYSA-N 387.892 4.328 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 30847268 RUSPJHMOSLLXQV-AWEZNQCLSA-N 386.517 4.343 0 40 GIAB CN(C)C(=O)C[C@@H](NC(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccccc1 517179237 CZJQGWDNVNVFAN-OAQYLSRUSA-N 395.547 4.045 0 40 GIAB CCOc1cccc(C(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)c1 32609842 KYAONDMYVISWNA-UHFFFAOYSA-N 383.423 4.327 0 40 GIAB CCc1nnc(Nc2cccc(C3CCN(Cc4cccnc4)CC3)n2)s1 72383095 YPPYAWVKEIXRDQ-UHFFFAOYSA-N 380.521 4.014 0 40 GIAB CCCCn1c(=O)c2sccc2n2c(SCc3ccccc3F)nnc12 35529087 MJSKQPPJEMEPEY-UHFFFAOYSA-N 388.493 4.337 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@H]2C1 136535184 WYZOAZDOIDZXAT-SFTDATJTSA-N 388.467 4.401 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)c1 41397871 RTDDYKQFGXYMNS-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccccc3C(C)C)n2)c1 222814563 YYFZVHMRPZGRIG-UHFFFAOYSA-N 379.460 4.206 0 40 GIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224593369 AODLFDYTFUIXRH-VQTJNVASSA-N 378.501 4.347 0 40 GIAB COc1cc([C@H](C)NC(=O)Cc2ccc(NC(C)=O)cc2)ccc1OCC(C)C 40087558 LVAMDXPNLAOFSX-INIZCTEOSA-N 398.503 4.108 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCN2CCCC[C@@H]2CC)c1C 225582856 WUSFLGICUHJPKM-KRWDZBQOSA-N 391.581 4.113 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc2c(c1)OCCO2 225678436 ALMAPZPGIFQAEF-INIZCTEOSA-N 384.501 4.355 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 222885999 JQHWEFHGNQOOMW-WOJBJXKFSA-N 380.492 4.394 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)cc1 224668960 DFABSRPBCJUEJH-GOSISDBHSA-N 398.522 4.263 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C 222560200 VZSOQVZOXVEANL-UHFFFAOYSA-N 380.488 4.201 0 40 GIAB O=C(NCC1CCN(c2cccnc2)CC1)Nc1ccccc1C(F)(F)F 225657709 UWRSUGCFASJFBN-UHFFFAOYSA-N 378.398 4.139 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(SCC(C)C)s1 225828896 GUIMXMHQMBLCIA-AWEZNQCLSA-N 381.523 4.091 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224200472 HQVPJRJUQLRRTJ-NRFANRHFSA-N 394.559 4.344 0 40 GIAB C/C(=C\C(=O)NCc1ccc(C(=O)N(C)C)cc1)C12CC3CC(CC(C3)C1)C2 96133984 PWOFBDRVLWCLPL-LZYBPNLTSA-N 380.532 4.167 0 40 GIAB O=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc2ccc(Cl)cc2[nH]1 1643653601 NWOAFSHMCDNLMH-MRXNPFEDSA-N 382.769 4.304 0 40 GIAB O=C(O)c1csc(CN2CCC[C@H](Oc3ccc(Cl)c(Cl)c3)C2)n1 652440502 YTZKNCSHKNDMSX-NSHDSACASA-N 387.288 4.192 0 40 GIAB CN1CCC[C@H](c2cccc(C(=O)Nc3cc(-c4cc(F)cc(F)c4)[nH]n3)c2)C1 1611015133 GVQAVEXLVZRMHY-INIZCTEOSA-N 396.441 4.416 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(Br)cc2)CC1 100809767 JKEOAWXTACJOQV-GASCZTMLSA-N 397.313 4.015 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 5560467 RTRUFMLGFFXCDB-ZJNRKIDTSA-N 397.899 4.092 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC 11560854 DGHAVIIKJRJBMR-UHFFFAOYSA-N 376.456 4.261 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccccc2F)C1 12183321 FCNURHAGHGRJLO-WMZOPIPTSA-N 375.513 4.008 0 40 GIAB COc1cc(CNc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)cc(OC)c1 12184337 PYTRTRJMODUWAS-UHFFFAOYSA-N 392.415 4.329 0 40 GIAB CC1=Cc2nc3ccccc3n2[C@@]2(C(F)(F)F)OC(c3cccs3)=NN12 12529295 MOBSFAWHUSLNLJ-QGZVFWFLSA-N 376.363 4.339 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C 12622623 RTRUFMLGFFXCDB-VFVRVIDISA-N 397.899 4.092 0 40 GIAB C[C@@H]1CCCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)C1 12773112 KBLRCTJHXCLRNB-ZIAGYGMSSA-N 393.940 4.434 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2C)cc1 13670677 SJMNPVYAPFNMGS-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C1/C(=C/c2ccccc2OCc2ccccc2)NC(=S)N1Cc1ccco1 14244737 XFGPWRWNZFMTMQ-UYRXBGFRSA-N 390.464 4.116 0 40 GIAB O=C(CNC(=O)c1cc2c(s1)CCCCCC2)Nc1ccc(F)c(F)c1F 14249833 XLALRBABTDBUOI-UHFFFAOYSA-N 396.434 4.193 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccccc1C 16362757 BQONMZNBOZIJLT-QFIPXVFZSA-N 377.484 4.406 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCN2C(=O)Cc2cccc(Cl)c2)on1 19122389 FWCPEGFJVDGAHI-SFHVURJKSA-N 396.878 4.308 0 40 GIAB Cc1ccc2nc(COCC(=O)Nc3ncc(Cc4ccccc4)s3)[nH]c2c1 19219706 TXYJARGUNGNSCX-UHFFFAOYSA-N 392.484 4.074 0 40 GIAB Cc1c(CN2C[C@@H](c3ccccn3)[C@@]3(CCCCC(=O)N3)C2)oc2ccccc12 19566412 UMPLXYDAILFZPY-YADARESESA-N 389.499 4.165 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NCc1ccccc1N1CCCC1 19718767 YXGSTFCPWZMCJE-UHFFFAOYSA-N 377.513 4.269 0 40 GIAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1 3582274 NNLIZEQETYVGCI-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3C[C@H](C)C[C@@H](C)C3)c(C)cc2N)cc1OC 226331392 CQOMSENLQRVHLA-HUUCEWRRSA-N 397.519 4.329 0 40 GIAB Cc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)C2CC2)c1 19235051 IVICZJVSBCRISY-WXFUMESZSA-N 392.518 4.361 0 40 GIAB Cc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1C 6820258 CBFPNTILNLJWGX-MRXNPFEDSA-N 386.517 4.032 0 40 GIAB O=C(Nc1cccc2cccnc12)c1cnc(OC2CCOCC2)c(Cl)c1 244909760 AUDZARPACWHAHM-UHFFFAOYSA-N 383.835 4.093 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)OCC(C)C)CC2)o1 2056225904 FHEJXYYFTAOIKY-SFHVURJKSA-N 376.497 4.087 0 40 GIAB C[C@@H](NS(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1)[C@H](C)c1ccccc1 1661932070 JBMYTDRJARTDNP-QWHCGFSZSA-N 395.883 4.324 0 40 GIAB Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1F 3852240 PDMPPQHCRIKPJB-UHFFFAOYSA-N 391.446 4.311 0 40 GIAB Cc1cccc(Cn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)c1 4060804 YPGAQNJCGCWFII-LJQANCHMSA-N 394.540 4.385 0 40 GIAB COc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccc(C)cc3)no2)c1C 7006600 BQYTVQKWYBPJRN-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 40117478 FEECFWRHVJLSCB-NQIIRXRSSA-N 398.478 4.319 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3ncc(C)s3)s2)cc1OC 10626455 YCYDRUVJHOUBIO-UHFFFAOYSA-N 375.475 4.153 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl 20255017 OTSLSIROCRGQKW-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB Cc1ccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)cc1 20394313 IDWXDDSLJWNWAT-HNNXBMFYSA-N 378.501 4.150 0 40 GIAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccco1 4217294 NUKIUZWHVLPGCZ-UHFFFAOYSA-N 399.541 4.449 0 40 GIAB CCCOc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1 4325597 FDJZGDNYEYZIRD-MRXNPFEDSA-N 383.444 4.009 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccc(F)cc2)cc1 6679291 ZJUBFXCTOUIGQR-DJJJIMSYSA-N 397.475 4.492 0 40 GIAB COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1cccs1 7256588 FVYDFOHLDCTQLH-INIZCTEOSA-N 376.478 4.078 0 40 GIAB CCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc(C(=O)OCC)cc2)o1 7601425 FJDOIKIGHSNZKS-UHFFFAOYSA-N 386.477 4.074 0 40 GIAB O=C(CCc1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 7758153 HXJKUTDVNUPLJF-UHFFFAOYSA-N 388.423 4.239 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)c(C)c2c1 7784181 PLZBZMCMVDANEC-UHFFFAOYSA-N 389.492 4.437 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)CC1 100763585 POTVOMVIGMPPLG-FGZHOGPDSA-N 388.571 4.398 0 40 GIAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(-n2ccnc2)nc1 29021988 GVRIHBFZZZSEPH-QGZVFWFLSA-N 384.439 4.340 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1C 8497663 AICCOFHHLTYMEZ-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2Cl)cc1 32854950 JAHFSONJPOQADG-UHFFFAOYSA-N 377.853 4.273 0 40 GIAB Cc1noc(C)c1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 2639594 WZCNDURAGXWIKI-UHFFFAOYSA-N 385.420 4.496 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 33028725 GVGZBEHERARNKI-CSNVJCEJSA-N 390.911 4.008 0 40 GIAB O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20109090 XSIKGNDDQNTNLP-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(C(=O)c2ccccc2)cc1 2709721 FCEZHFTVDRLEJQ-HXUWFJFHSA-N 386.451 4.016 0 40 GIAB COc1ccc(-c2csc3c(=O)n(Cc4ccccc4C)cnc23)cc1OC 23126656 LWWUEHIEIFTTSB-UHFFFAOYSA-N 392.480 4.499 0 40 GIAB Clc1ccccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1 1105453 ILKRVEQIDKQEAT-UHFFFAOYSA-N 383.864 4.322 0 40 GIAB O=C(Nc1ccc(O)cc1)C1=CC[C@@H](OC(F)(F)[C@H](F)C(F)(F)F)C=C1 26787331 CKDGHWXCDBMQOS-GXTWGEPZSA-N 381.272 4.095 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccnc1Oc1ccccc1)c1cccc(F)c1 25382876 NYXOFULRVNWMTE-FQEVSTJZSA-N 379.435 4.046 0 40 GIAB Fc1ccccc1CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 57058951 UNABHGKDKSHPOR-UHFFFAOYSA-N 382.508 4.031 0 40 GIAB O=C(Nc1cccc(COc2cccc(F)c2)c1)N(C[C@H]1CCOC1)C1CC1 58202336 GLZOFOLKLWSQMK-QGZVFWFLSA-N 384.451 4.438 0 40 GIAB Cc1cc(C(=O)CCC(=O)N(C)Cc2nc(C)c3ccccc3n2)c(C)s1 58227544 IYYWMLCRXHHOMK-UHFFFAOYSA-N 381.501 4.238 0 40 GIAB Cc1ccc(-n2nc(C)c(CC(=O)OCc3nc(C)c(C)o3)c2C)cc1Cl 58311723 VGYBYZUQYJKDGM-UHFFFAOYSA-N 387.867 4.342 0 40 GIAB Fc1cc(CCNc2ncc(C(F)(F)F)cc2Cl)c2c(c1)COCO2 58381744 AYSPALOCYOYSPG-UHFFFAOYSA-N 376.737 4.414 0 40 GIAB COc1ccccc1[C@@H]1c2c(oc3ccccc3c2=O)C(=O)N1c1nccs1 2254355 YHUQYMIYPILZMU-QGZVFWFLSA-N 390.420 4.008 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)CC(=O)Nc1cccc(F)c1 3345681 MUAVBCZKYSKQPU-NSHDSACASA-N 398.265 4.030 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccc(COc4ccccc4)o3)cnc21 12998144 QLIRDSINZQUPOG-UHFFFAOYSA-N 376.416 4.437 0 40 GIAB COc1cc(C(=O)N2c3ccccc3C[C@H]2C)cc(OC)c1Br 12973967 FOWSJGRJUNZVBW-LLVKDONJSA-N 376.250 4.058 0 40 GIAB CCSc1nnc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)s1 3592213 DFPYXNATIRBYSV-UHFFFAOYSA-N 390.490 4.086 0 40 GIAB CCc1ccc(-c2nc(C(=O)NCC(=O)Nc3ccccc3CC)cs2)cc1 8366717 DVUBNVKKLFWHSI-UHFFFAOYSA-N 393.512 4.303 0 40 GIAB COc1ccc(C)cc1N1C[C@@H](C(=O)Oc2cccc(Cl)c2Cl)CC1=O 13042080 PBQBFCPEKLEAEW-LBPRGKRZSA-N 394.254 4.269 0 40 GIAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2cccc(C)c2)C4)cc1 20796006 ZRGRSKCILJPQDY-QGZVFWFLSA-N 384.439 4.021 0 40 GIAB Cc1cccc(COc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)c1 13282022 OGFLGMQWBYBGJP-HYARGMPZSA-N 398.487 4.344 0 40 GIAB CCc1sc(NC(=O)COc2ccc3c(c2)OCO3)nc1-c1ccccc1 5060942 BEBDZJLVTPEFCA-UHFFFAOYSA-N 382.441 4.119 0 40 GIAB CCN1c2ccc(C(=O)Nc3ccccc3)cc2-c2ccccc2S1(=O)=O 64762054 XTTHLDNEVJAANK-UHFFFAOYSA-N 378.453 4.135 0 40 GIAB CN1CCN(c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)CC1 5172722 RLUSIOKXUDUKTP-UHFFFAOYSA-N 399.494 4.315 0 40 GIAB CCSc1nc(NCCCN(C)C)c2c3c(sc2n1)CO[C@](C)(CC)C3 5151012 VBVYCPRYULAWQC-LJQANCHMSA-N 394.610 4.408 0 40 GIAB CC1=C(c2nc(-c3ccc(C)cc3)no2)[C@H](c2cccc(C)c2)NC(=S)N1 4483837 QFWYYIZJUSDUPN-SFHVURJKSA-N 376.485 4.303 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1ccccc1 14237056 HHKCWVFHRXVFAW-NRFANRHFSA-N 377.465 4.307 0 40 GIAB C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCCO2 14890917 XCNGZHDFGWVLAR-AWEZNQCLSA-N 398.459 4.296 0 40 GIAB Cc1ccc(-c2cc3c(N4CCN(C5CCCCC5)CC4)nccn3n2)c(C)c1 67285085 RYYWUYYUYFQJJE-UHFFFAOYSA-N 389.547 4.468 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)s1 18102850 RYEHBUMPCOYLDA-BETUJISGSA-N 390.578 4.495 0 40 GIAB COc1cc(CSc2nnnn2-c2cc(C)cc(C)c2)ccc1OC(F)F 7495613 XCPBAFMLSDKKRI-UHFFFAOYSA-N 392.431 4.181 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(Cl)c2c(c1)OCCCO2 7556420 OTEJIPNAYGLFQK-UHFFFAOYSA-N 390.819 4.070 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCC1([C@H](O)c2ccccc2)CC1 89478512 UJIDJTDUEAAQHV-FZKQIMNGSA-N 394.298 4.391 0 40 GIAB COc1cccc(-c2noc([C@@H](C)NC(=O)Cc3ccc(CC(C)C)cc3)n2)c1 72303549 SYPRMNGPRNZUJH-MRXNPFEDSA-N 393.487 4.364 0 40 GIAB Cc1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCc1nnc(C2CC2)o1 95444017 HJHRBGTWCHUOOS-UHFFFAOYSA-N 392.337 4.021 0 40 GIAB CCC(=O)N1CCC[C@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@@H]2C)C1 84718276 AJXPVNYGVQOWGE-STQMWFEESA-N 383.319 4.088 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1N 21122030 NIKLOHCZLJUXKE-JSGCOSHPSA-N 399.520 4.193 0 40 GIAB c1coc(-c2cc(CSc3nnc([C@H]4COc5ccccc5O4)o3)no2)c1 9951645 GEPLQDNMHJRUFJ-MRXNPFEDSA-N 383.385 4.122 0 40 GIAB COc1cc(/C=C\C(N)=O)cc(Cl)c1OCc1ccc(Br)cc1 409416288 ZYOJMVQLGOSSIG-DAXSKMNVSA-N 396.668 4.189 0 40 GIAB Cc1nn(Cc2ccc(C(=O)NCc3ccccc3)cc2)c(C)c1Br 27970303 NVJFDYLLQMXNBC-UHFFFAOYSA-N 398.304 4.241 0 40 GIAB CCCCCCC1=NN(C(=O)COc2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1 409352414 ZWOJHQPSDPQJHX-KRWDZBQOSA-N 390.377 4.014 0 40 GIAB COc1ccc(C(=O)c2oc3cc(NC(=O)C4CC4)ccc3c2C)cc1OC 9419920 XOYGXKRJBUTZHR-UHFFFAOYSA-N 379.412 4.338 0 40 GIAB biogenic COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 30753573 WMJZNNIBGAJGQK-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB Cc1cc(OCC(=O)NCCSCc2ccccc2)ccc1Br 218821327 FPPZZRSNVDIAEJ-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1-c1cccnc1 32579400 RTMZAFPZJQUZTI-HNNXBMFYSA-N 381.505 4.115 0 40 GIAB CCSc1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72217160 PGSFVWHTCULXQF-GOSISDBHSA-N 376.547 4.418 0 40 GIAB COc1ccc([C@H](NC(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)C(C)C)cc1 1565519815 IKAJZSOJQKSGBW-ILWGZMRPSA-N 387.568 4.298 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2NC2CCC2)cc1 72213937 LCZDAYLCNVCVIW-FQEVSTJZSA-N 385.533 4.270 0 40 GIAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225688569 QQKJEWWJLHAKRW-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(F)ccc1F 222968543 HMGJMEMHYZBMNJ-UHFFFAOYSA-N 375.806 4.398 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(C)C)cc2)cc1Br 224875704 AGYWAUGSXMEDCB-UHFFFAOYSA-N 398.322 4.406 0 40 GIAB Fc1c(F)c(F)c(N2CCN(c3ccc(-n4cccc4)cc3)CC2)c(F)c1F 226245816 DUOOGZZVUROPDW-UHFFFAOYSA-N 393.359 4.499 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225001062 YVPMCJNMYNNTGG-QGZVFWFLSA-N 376.456 4.082 0 40 GIAB C[C@@H]1CCCN(c2ccc(NC(=S)NCCCc3ccc(F)cc3)cn2)C1 223968744 MVJJTRYXRLFFFC-MRXNPFEDSA-N 386.540 4.376 0 40 GIAB COCCn1c(C(=O)NCc2ccncc2)cc2c1c1ccccc1n2C(C)C 96146352 BBBIRRSVLCPZDT-UHFFFAOYSA-N 390.487 4.148 0 40 GIAB O=C(OCc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 96836818 UKKBXVBEANEENW-OALUTQOASA-N 397.858 4.377 0 40 GIAB CC(C)n1nccc1[C@@H]1OCCC[C@H]1c1nc(-c2ncsc2Cl)no1 576761125 ZJWNCQXNTWNAFX-ZWNOBZJWSA-N 379.873 4.259 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1 96155374 NNAXIVXIGPDAJK-KRWDZBQOSA-N 385.471 4.202 0 40 GIAB Cc1cccnc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257310523 UFKUFLUCNQXBQQ-IBGZPJMESA-N 379.435 4.475 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260812414 BCLYDPKAXVCNFX-XMSQKQJNSA-N 376.541 4.474 0 40 GIAB O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12 614111742 IJLPBARLIPHNEP-UHFFFAOYSA-N 389.415 4.038 0 40 GIAB O=C(Nc1nc2c(s1)CCC2)N1CC(Cc2ccccc2Br)C1 626227741 FEKNMRRTYLOOTB-UHFFFAOYSA-N 392.322 4.101 0 40 GIAB COc1ccccc1C(=O)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 575614707 BWSXMFJAGOKYHU-UHFFFAOYSA-N 390.487 4.039 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1 5001830 WLIWSJUXHUKFHI-UHFFFAOYSA-N 397.356 4.048 0 40 GIAB Cc1ccc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)cc1Cl 5439693 UEOHCWHPTSBPCE-UHFFFAOYSA-N 392.908 4.139 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCS[C@H]2CCc3ccccc3N=C2O)cc1 12321682 CWDDPLZAHGZCRI-IBGZPJMESA-N 397.500 4.310 0 40 GIAB CC(C)c1ccc([C@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1 12951051 TWSKDFSSQCKZCN-QHCPKHFHSA-N 389.455 4.432 0 40 GIAB COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)ccc1OC(C)=O 728546 XLXGKRFHMPAUSZ-ODLFYWEKSA-N 387.391 4.118 0 40 GIAB CSc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1 6327472 VHBXXLHMDULKPA-YBEGLDIGSA-N 392.546 4.090 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1cccc(Cl)c1 208282278 FSBGRVPSKNFILA-MDWZMJQESA-N 378.862 4.077 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cccc(OCc3cscn3)c2)cc1 16202117 AHFJMNDARMTGOY-UHFFFAOYSA-N 382.441 4.151 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@H](c2noc(-c3ccccc3)n2)C1 238842201 HXAFXFITPJSVHV-KRWDZBQOSA-N 379.485 4.235 0 40 GIAB Cn1cc(CC(=O)N2CCC(Oc3cccc4cccnc34)CC2)c2ccccc21 238862023 KWOYOFFDBFTRTL-UHFFFAOYSA-N 399.494 4.339 0 40 GIAB O=C(CSc1nccn1Cc1ccc(Cl)cc1)NCCc1ccccc1 4248803 SGMVVGZUFHFFRF-UHFFFAOYSA-N 385.920 4.036 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(Cl)cccc3s2)cc1 4496185 GEZSGUIUDMJKSH-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)c(C)c1 4479317 DMXCCEKZTUCMBR-UHFFFAOYSA-N 382.826 4.040 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)CC4CCCCC4)c3)cn2n1 11693533 GBYMEVDDMUHFJN-UHFFFAOYSA-N 382.439 4.453 0 40 GIAB COc1cc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc(OC)c1OC 211078584 ZASFLPFKOPXMRF-INIZCTEOSA-N 387.451 4.261 0 40 GIAB COc1ccc(/C=C/C(=O)NC[C@@H](c2ccco2)c2cccs2)cc1OC 585146718 GYVBMLQEQLIZRZ-DZZUKKPASA-N 383.469 4.320 0 40 GIAB CC(C)(C)OC(=O)N1CCc2c(C(=O)NC3CCCCCC3)csc2C1 20437025 RNJBRVJAMUENHL-UHFFFAOYSA-N 378.538 4.494 0 40 GIAB Cc1ccc(N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1C 22608841 GAWOOJFMODZAJI-DEOSSOPVSA-N 390.527 4.019 0 40 GIAB COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1OC(F)F 24859086 QBCLDRJTJFVCFX-UHFFFAOYSA-N 386.358 4.083 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)[C@H]3Cc4cc(Cl)ccc4O3)cc2)CC1 40060387 MEPGVTYHISLYPM-JOCHJYFZSA-N 398.934 4.192 0 40 GIAB CCOc1ccc2nc(NC(=O)CSc3nc(C)c(CC)[nH]3)sc2c1 20095101 KUMXYYFSZWTENN-UHFFFAOYSA-N 376.507 4.020 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)NCc1ccc(-n2cccn2)cc1 40105155 RPDABLAWKQAWAE-VQHVLOKHSA-N 388.290 4.026 0 40 GIAB Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)NCC(C)C)ccc1Cl 683274 DQHVEICNPNPBAQ-UHFFFAOYSA-N 388.895 4.360 0 40 GIAB CCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(Cl)c(C)c2)n1CC 916103 SSYURZWPMKDDES-HNNXBMFYSA-N 397.928 4.273 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N2C(=O)CCSC2=N1 2484740 NZFBZGHOEBYODC-FQEVSTJZSA-N 392.480 4.080 0 40 GIAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccccc1Br 3322681 OUUNDOLFBHMQTH-UHFFFAOYSA-N 395.307 4.027 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)c1C 3349598 UKHHCLUQFBTWCA-UHFFFAOYSA-N 384.382 4.179 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1nnc(NCc2ccccc2)s1 3490836 LNQVQRUQDGLHBJ-UHFFFAOYSA-N 398.513 4.084 0 40 GIAB O=C(CSc1nnc2ccccn12)Nc1cc(Cl)c(Cl)cc1Cl 3505692 FWWUAPUWTDNBEG-UHFFFAOYSA-N 387.679 4.420 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 4373926 KULLAEFHQOBHDN-LBPRGKRZSA-N 382.222 4.060 0 40 GIAB CCCCCCC1=NN(C(=O)COc2ccccc2C)[C@@](O)(C(F)(F)F)C1 4565441 OOZCZCWPOOAEQW-SFHVURJKSA-N 386.414 4.183 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(Br)ccc3O)no2)cc1 4880707 JHQXSHPFUNXPJM-UHFFFAOYSA-N 389.205 4.071 0 40 GIAB Cc1ccc(C2=C[C@@H]3c4ccccc4O[C@@]4(C(=O)N(C)c5ccccc54)N3N2)cc1 5093528 YRNJBESDMBBVGS-RDGATRHJSA-N 395.462 4.119 0 40 GIAB O=C(NC/C(Br)=C/Br)Nc1cccc2c1CCCC2 5179292 NJNSVRZJJCYTBL-FLIBITNWSA-N 388.103 4.318 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc(Cl)cc1 5484661 GHFUZCNVUZBCMI-OAHLLOKOSA-N 375.787 4.325 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1 5676933 NYQYXHSJVXWTDY-IBGZPJMESA-N 395.547 4.360 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(C)c1 6507894 VHIIZYOWDPOECB-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 6634935 TZJFZJQTNPTJCA-OAHLLOKOSA-N 381.263 4.217 0 40 GIAB COc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(C)cc4)nnc23)cc1 6781229 GTSWVMDGLMSLLP-UHFFFAOYSA-N 396.450 4.077 0 40 GIAB CCCCn1nc(C(=O)N2CCC[C@@H]2c2cccs2)c2ccccc2c1=O 6849996 KWLCHZWSQRKYNN-QGZVFWFLSA-N 381.501 4.235 0 40 GIAB COc1cc2ccccc2cc1C(=O)NC[C@@H](c1cccs1)N1CCCC1 6881574 YSPIMGALIUQWRC-IBGZPJMESA-N 380.513 4.477 0 40 GIAB COc1cc(CNC(C)(C)CO)ccc1OCc1ccc(Cl)c(Cl)c1 6883143 STWXYOHHHLNJTL-UHFFFAOYSA-N 384.303 4.442 0 40 GIAB Fc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1 6918059 GLLBTPXRCSTVEK-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB Cn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1C1CC1 7235267 PVGZWDKRJODOLS-QGZVFWFLSA-N 382.464 4.304 0 40 GIAB CCOc1c(Br)cc(CNCc2ccc(OC)cc2)cc1OC 7538518 IGADMBAJCVNGFI-UHFFFAOYSA-N 380.282 4.155 0 40 GIAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1cccc(Cl)c1 7601241 HFGVWOBEDVWTPL-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=O)CCSCc3ccccc3)n2)cc1 7686074 LZETZFPANIQWEB-UHFFFAOYSA-N 397.500 4.027 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 7729021 JXKWGVARTBSTIK-UHFFFAOYSA-N 381.379 4.000 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 7759431 RPORWSHNMYCECG-UHFFFAOYSA-N 399.878 4.383 0 40 GIAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccccc2-c2ccccc2)CC1=O 7929024 ZIWUXBDBAXAHTP-SFHVURJKSA-N 387.435 4.321 0 40 GIAB COc1cc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)c(OC)cc1Cl 7965316 QRDFBZNKKUMRAQ-UHFFFAOYSA-N 393.915 4.398 0 40 GIAB C[C@H](Sc1nnc(COc2ccccc2F)n1N)c1ccccc1Cl 8132006 PSGGETBDUXCSSN-NSHDSACASA-N 378.860 4.217 0 40 GIAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N(C)C 8395675 VIKACFQJXSUCBK-UHFFFAOYSA-N 394.496 4.165 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)Nc1nc(-c2ccc3c(c2)CCC3)cs1 8427759 JQXROTZHUPMVRM-UHFFFAOYSA-N 392.406 4.153 0 40 GIAB COc1ccc(OCCNC(=O)CC(c2ccccc2)c2ccccc2)cc1 10291617 FMNCPPJHXXHKQY-UHFFFAOYSA-N 375.468 4.412 0 40 GIAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(F)c(Cl)c1 10321483 LSPUKGCOMDLOJB-ZDUSSCGKSA-N 384.838 4.318 0 40 GIAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1cccc(F)c1 10499979 LPIVFLKDKACUAR-UHFFFAOYSA-N 383.448 4.038 0 40 GIAB C[C@H](Sc1nnc(NCCc2ccccc2)s1)C(=O)N1CCCCCC1 10780196 FYFGCTDRFBBBHW-HNNXBMFYSA-N 390.578 4.076 0 40 GIAB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 12420805 JTNKBADCKDMOCB-MYNGYRLFSA-N 381.431 4.092 0 40 GIAB biogenic Cc1ccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1 12800012 NGCOMVNRQJTJRD-ZDUSSCGKSA-N 386.908 4.073 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)c1cnn(Cc2ccccc2Cl)c1 12894713 SGYQILYGQWPKOH-UHFFFAOYSA-N 383.879 4.044 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cnn(-c2ccccc2)c1 12903162 FEVZQTVPYPYUJS-UHFFFAOYSA-N 388.452 4.183 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3C)cc2c1 13644735 QFPWAIWTGDCKHA-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB COc1ccc(-c2nn3c(-c4ccc(F)c(Cl)c4)nnc3s2)c(OC)c1 13690227 ZZXDAOBNOKHQLP-UHFFFAOYSA-N 390.827 4.330 0 40 GIAB Cc1cccc(C(=O)NCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c1 14251781 GUCULNCTPKQRAZ-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c(Br)c1 15737974 YWIFWZURMNVTOW-JTQLQIEISA-N 391.290 4.443 0 40 GIAB CCNc1nc(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2ccccc12 16397446 SPCVMVBGPAWRNI-LSDHHAIUSA-N 380.517 4.420 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(/C=C/c3ccccc3)c(O)n2)cc1C 16777469 GHBKUSMTCNNCSH-PKNBQFBNSA-N 392.484 4.095 0 40 GIAB COc1ccc(CNC(=O)Cc2csc(Nc3cccc(Cl)c3)n2)cc1 16850357 XTBDWAPZORAXCZ-UHFFFAOYSA-N 387.892 4.408 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)NCCc3ccc(C(C)C)cc3)CC2)cc1 17125714 WOSZGBXSLWZLSI-UHFFFAOYSA-N 393.531 4.087 0 40 GIAB COc1ccc(CNCc2cc(C)n(-c3ccnn3C(C)C)c2C)cc1OC 17310787 VFMSKPBJAVRHEZ-UHFFFAOYSA-N 382.508 4.179 0 40 GIAB Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)on1 19120016 KANKZJWUGWDPEO-KRWDZBQOSA-N 398.894 4.325 0 40 GIAB Cc1cccc(CN2CCC[C@H]([C@@H](NC(=O)C3CCCC3)c3ccccn3)C2)n1 19236202 OVKDWHDBSHTJCI-NZQKXSOJSA-N 392.547 4.045 0 40 GIAB CC(C)Oc1cccc(CNC(=O)c2cc(-c3cccnc3)c3cnccc3n2)c1 19450939 BQNDHZFOIFTONJ-UHFFFAOYSA-N 398.466 4.409 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2F)(C(=O)NCC)C1 19501068 KLBCYORIYBCQTJ-DEOSSOPVSA-N 396.506 4.190 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)c2ccc(N)nc2)n1 19692048 PCDCABWDWKXQEV-NRFANRHFSA-N 390.462 4.074 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(Cl)cc(Cl)c1 19983185 JPQHIMKRYHTTHE-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCN(Cc2c[nH]c3ccccc23)CC1 20130195 KDZXBGISISNCTN-UHFFFAOYSA-N 399.494 4.044 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(C(=O)O)c(Cl)c1 20143104 GHPFQGWMCJMOBB-UHFFFAOYSA-N 398.640 4.370 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(C(=O)O)c1O 20144690 JZJYXLJVFSKEOJ-VIFPVBQESA-N 384.215 4.112 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 20451888 FUNARVUAPCPBQY-NRFANRHFSA-N 380.532 4.345 0 40 GIAB COc1cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc(OC)c1C 23016622 PDHRLOIRKFRVCF-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB COc1cc(/C=C/C(=O)N(C)[C@H]2CCCc3ccccc32)cc(OC)c1OC 23152007 VQUGFXKIECUJBI-HYSAVQALSA-N 381.472 4.262 0 40 GIAB Cc1sc2nc([C@H](C)N[C@@H](C)c3ccc(-n4ccnc4)cc3)[nH]c(=O)c2c1C 23873326 OPNKHZPGILHODS-KBPBESRZSA-N 393.516 4.199 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 25139443 VIIVZBVIOTVNDS-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB C[C@H](NC(=O)NCc1cccnc1-n1ccnc1)c1ccc(Cl)cc1Cl 26388949 NHSOIKMRTBGUHZ-LBPRGKRZSA-N 390.274 4.135 0 40 GIAB O=S(=O)(NCc1ccccc1CN1CCCC1)c1cc(Cl)ccc1Cl 31075304 KHCAYSPYZNBSLW-UHFFFAOYSA-N 399.343 4.068 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)Cc1ccc(F)cc1 32610177 DFHGDVYAXKGFBN-UHFFFAOYSA-N 389.377 4.135 0 40 GIAB Cc1ccc(Sc2ccc(NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)cc2)c(C)c1 32717063 STLCEASLYMBVOI-MRXNPFEDSA-N 380.513 4.404 0 40 GIAB O=C(/C=C/c1cc(F)cc2c1OCOC2)NCc1ccc(-c2ccc(F)cc2)o1 32752936 WVGIMOGKJYCCGR-FPYGCLRLSA-N 397.377 4.421 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 32904519 KEHBIKDNCOUNEB-MUUNZHRXSA-N 389.480 4.381 0 40 GIAB C[C@@H](NC(=O)CNc1ccc(C(=O)NC(C)(C)C)cc1)c1cc2ccccc2o1 32909069 BKPHAWMDHVPKDM-OAHLLOKOSA-N 393.487 4.250 0 40 GIAB Cc1occc1C(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 32912912 QFBXDQDPTFMAMI-UHFFFAOYSA-N 389.499 4.158 0 40 GIAB COCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2ccc(Cl)cc2)s1 35311125 TXEGWMZWPAOYAV-UHFFFAOYSA-N 391.855 4.291 0 40 GIAB O=C(NCCc1ccc(C(F)(F)F)cc1)NCc1nc2ccccc2s1 36393304 WDEAFRJRJPSLPY-UHFFFAOYSA-N 379.407 4.357 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2ccc(C(=O)Nc3cc(C)ccc3C)n2)c1 36617866 CPIMZMHQBUXQBW-UHFFFAOYSA-N 376.460 4.008 0 40 GIAB O=C(CSC1CCCC1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38518833 CFVGIYSMTVYNJD-UHFFFAOYSA-N 389.496 4.258 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cccnc1-c1nc2ccccc2s1 39881354 MMPRKOULVQGPOS-UHFFFAOYSA-N 389.436 4.397 0 40 GIAB CC(C)(C)[C@H](NCN1C(=O)NC2(CCCCCCC2)C1=O)c1ccc(F)cc1 40149158 XWTNDXJKLRMYDP-GOSISDBHSA-N 389.515 4.495 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)F)cc3)cc2F)n1 40150706 RSRSJAXOJCHSFR-UHFFFAOYSA-N 375.350 4.482 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875268 LVYHODHNTARQEQ-IBGZPJMESA-N 380.532 4.319 0 40 GIAB CC(C)COC1CCN(C(=O)CSc2ccc(Br)cc2)CC1 55909354 VWSOLUQPKYWWBR-UHFFFAOYSA-N 386.355 4.205 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1 57412755 KMHURPQGSMTDQW-UHFFFAOYSA-N 381.407 4.425 0 40 GIAB CCOc1ccc(NCc2cc(=O)n3cc(Cl)ccc3n2)c(C(F)(F)F)c1 58345101 FIWSHOINSBIMEH-UHFFFAOYSA-N 397.784 4.378 0 40 GIAB CCOCCCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 69415068 NSKOJHGKOFJJRV-IBGZPJMESA-N 376.294 4.471 0 40 GIAB COc1ccc([C@H]2Nc3c(C)cccc3-c3nc(=O)c(-c4ccccc4)nn32)cc1 71924201 ZDPZIMIBBZFUCO-QFIPXVFZSA-N 396.450 4.262 0 40 GIAB CC(C)Cn1ccc2cc(NC(=O)N3C[C@@H]4CN5CCCC[C@@H]5[C@@H]4C3)ccc21 72295078 ZDVRLEZRGXLOBD-CZTZKLFOSA-N 380.536 4.245 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1cccc(-n2ccnc2C(C)C)n1 72379040 CSANSDSDTMOQBR-MRXNPFEDSA-N 381.505 4.133 0 40 GIAB CN(Cc1ncc(C2CC2)o1)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 89364905 NVJRAFHADRGORY-HUUCEWRRSA-N 375.266 4.077 0 40 GIAB Cc1csc(SCC2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)n1 90608098 QQACDIXKVHNDQB-HNNXBMFYSA-N 376.547 4.250 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@H]5O[C@@H]54)[C@H]3[C@@]1(Cl)C2(Cl)Cl 100066765 DFBKLUNHFCTMDC-SKEMFASESA-N 380.913 4.481 0 40 GIAB in-man CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 100423088 FAOOYFOZXCTOAJ-VXKWHMMOSA-N 377.488 4.206 0 40 GIAB CCOc1ccc(CCn2cnc3sc4c(c3c2=N)CCCC4)cc1OCC 100802395 JOJIXCDMZKFSAS-UHFFFAOYSA-N 397.544 4.496 0 40 GIAB CN1[C@H]2CC[C@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2 100932559 MNQJAPRDZQBWJP-IRXDYDNUSA-N 379.529 4.031 0 40 GIAB N=c1c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1[C@@H]2c1ccccc1 101099576 AIUUACVUBLKQRP-NRFANRHFSA-N 381.435 4.402 0 40 GIAB Cc1ccccc1-c1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1 101981615 HIKVRCWWARAFAW-UHFFFAOYSA-N 382.876 4.339 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c1 170580188 NCLGUVZBTGQCOR-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB O=C(N[C@@H]1COc2ccccc2C1)N1CCC(c2nc3ccccc3s2)CC1 195649415 UEPPAOLRPFRSOP-KRWDZBQOSA-N 393.512 4.189 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)o2)cc1C 216030540 WAANFNKQYDHHSR-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(COc1ccc(Br)cc1)NCCCc1ccc(Cl)cc1 218815779 NVXRESSFQVOEFH-UHFFFAOYSA-N 382.685 4.230 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccs3)no2)c1 219304838 MCDUNGQDDYTHJO-OAHLLOKOSA-N 385.489 4.149 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 222748134 XQXBPRHDUDXAIH-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225271094 SNUCUURQLLLPAH-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CC 225340932 HGBAVUCDRYGIAE-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCc2cccc(OC(C)C)c2)c1 225524337 NMJXDMUQEUABTF-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3C[C@@H](C)C[C@@H](C)C3)cc2)CCCCC1 225628486 QAQKEYIQBOVOMN-KDURUIRLSA-N 388.552 4.331 0 40 GIAB CCOc1ccc(-c2noc(CNC(=O)CCc3ccc(C)c(C)c3)n2)cc1 225732191 YLNWEQDNRWFGLH-UHFFFAOYSA-N 379.460 4.001 0 40 GIAB Cc1ccccc1-c1noc(CCC(=O)Nc2ccc(Br)cc2)n1 225815533 MUHDFIZSKLWVDA-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCCC4)CC3)CC2)c2ccccc12 225926187 OLRQUERDRTZIHS-UHFFFAOYSA-N 392.499 4.360 0 40 GIAB CCCCCCOc1ccc(OS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1 226858369 QMRQQCBWGAYJJK-UHFFFAOYSA-N 392.473 4.420 0 40 GIAB Cn1ccc2cc([C@@H](O)CNC(=O)C3(c4ccc(Cl)cc4)CCCC3)ccc21 239593126 DQJXQWZNYKJNNZ-NRFANRHFSA-N 396.918 4.493 0 40 GIAB CC1(c2ncc(Cc3cccc(F)c3)o2)CCN(C(=O)c2cncs2)CC1 257306362 STZUYCSXVSZDAG-UHFFFAOYSA-N 385.464 4.055 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3-c3ccncc3)N21 260788365 ZGSPHXYXFCIADS-YSGRDPCXSA-N 375.501 4.247 0 40 GIAB COc1ccc(CCS(=O)(=O)N[C@@H](c2ccsc2)c2cccs2)cc1 390826974 RRAUYXPJJPWVFH-SFHVURJKSA-N 393.555 4.070 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)cc1 408626880 JCLWJTFMFTVYJO-RMKNXTFCSA-N 397.525 4.448 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1OC(F)F 408628772 XHBRIPREOQWJJA-JXMROGBWSA-N 382.819 4.468 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC[C@H]2C)cc1 408628953 YPACJOULITZJQB-QGZVFWFLSA-N 397.544 4.266 0 40 GIAB C[C@H](CCc1ccc(O)cc1)NC(=O)NCCc1ccc(Br)s1 516830550 IQVOFUNYFYQDCW-GFCCVEGCSA-N 397.338 4.079 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CC1(Cn2cccc2)CCCCC1)c1ccccc1 524732617 RKDBOKAQKXWUTF-QFIPXVFZSA-N 390.531 4.468 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)c2ccc3ncsc3c2)c2ccsc2)n1 575612904 CZWCLSGBUKGYNU-KRWDZBQOSA-N 382.514 4.191 0 40 GIAB FC(F)(F)C[C@@H](NCCCn1ccnc1)c1ccc(Br)cc1 680433208 QNFYPDHHSWDTIJ-CQSZACIVSA-N 376.220 4.319 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C 651361 WZLJFJGHYIJWPV-UHFFFAOYSA-N 392.952 4.085 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2OC)c(OCC)cc1NC(=O)CC 881416 AJROMZQXNNFFMQ-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)OC1CCCCC1 886436 RBAJBINBCKHELC-UHFFFAOYSA-N 394.500 4.297 0 40 GIAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccccc3)c(=O)[nH]c2c1 1359709 CVZDZMNOEAZGEB-UHFFFAOYSA-N 397.478 4.383 0 40 GIAB CCCC(=O)Oc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC 1440148 HFDJHQUMLVAXMF-GHRIWEEISA-N 379.412 4.135 0 40 GIAB Cc1cc(=O)n2c(n1)N=C(Nc1cccc(C)c1C)N[C@H]2c1cccc(Cl)c1 2210024 YXGKKXFGRQDMNQ-LJQANCHMSA-N 393.878 4.072 0 40 GIAB Cc1ccc(C)c(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)c1 2646305 PGRYIIPMSWMYSJ-CYBMUJFWSA-N 382.441 4.446 0 40 GIAB O=C(Nc1cccc(I)c1)c1ccc(OC(F)F)cc1 2655798 OJUSQFBCXKRKTP-UHFFFAOYSA-N 389.139 4.145 0 40 GIAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1 3455477 FGMSBOADSXIUKR-UHFFFAOYSA-N 395.210 4.347 0 40 GIAB CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(C(C)(C)C)cc1 3615828 YWFKTQBXZLVEHF-PDGQHHTCSA-N 395.455 4.047 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c(NCc3ccc4c(c3)OCO4)ncnc21 4354833 QFOMAXFJCGTKIO-UHFFFAOYSA-N 393.834 4.118 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C 4392328 ZTOIKIMZGYTESZ-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB Cc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(F)cc3)s2)cc1 4392406 XDTVEYKLAMARSV-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C[C@H](C)c1ccccc1 4413083 JOEBZJNGAQEJCH-INIZCTEOSA-N 391.471 4.165 0 40 GIAB CCCCC1=NN(C(=O)c2ccc(Br)cc2)[C@@](O)(C(F)(F)F)C1 4524859 WMCOPIUGIDPNND-AWEZNQCLSA-N 393.203 4.092 0 40 GIAB Cn1c(=O)c(NC(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21 4786552 NMYDYSNODNYPSE-UHFFFAOYSA-N 397.434 4.043 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)c3ccc(F)cc3F)nnc12 5060053 JPHCLDPFNGAHHU-HXPMCKFVSA-N 375.444 4.300 0 40 GIAB CCCCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 5252415 QBKNVGTYGICADO-UHFFFAOYSA-N 394.610 4.408 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(F)cc2)c(OC)c1 5256040 JCHWSYYJQLWYPO-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB Cc1ccc(NC(=O)c2cc3cccnc3n(Cc3ccccc3F)c2=O)cc1 5305270 VXCXOPSTZYMMBJ-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1 5414217 FBGLIDTUAWBXQF-CQSZACIVSA-N 377.473 4.124 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 5632210 CVEHJXWWBLQMMK-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB COc1ccc2c(CC(=O)OCC(=O)c3c(C)[nH]c4ccccc34)coc2c1 6156444 QARAOXXGWITBLQ-UHFFFAOYSA-N 377.396 4.200 0 40 GIAB NC(=O)CSc1ccccc1NC(=O)c1ccccc1Oc1ccccc1 6604755 DQHBKKORYXBTGR-UHFFFAOYSA-N 378.453 4.309 0 40 GIAB O=S(=O)(Nc1cccc(C2OCC3(CO2)C[C@@H]2C=C[C@H]3C2)c1)c1ccccc1 6659104 XUNUMEKTXQORBN-OFJUKXEISA-N 397.496 4.115 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 7608833 OUVGENYPQWJENO-DTQAZKPQSA-N 386.451 4.277 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(=O)oc3c(C)c(O)ccc23)c1 7718596 AMDHCKRBASEHCI-LJQANCHMSA-N 395.455 4.161 0 40 GIAB CC[C@@H](Oc1ccccc1)c1nn2c(COc3ccc(F)cc3)nnc2s1 8393459 POVLNIJYXHBLTN-MRXNPFEDSA-N 384.436 4.434 0 40 GIAB COc1cccc2c(C)cc3nnc(SCC(=O)Nc4ccc(C)cc4)n3c12 8614967 HAKRVBKCRJLMDX-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB O=C1N/C(=C/c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 9324375 CCMLIAMNVHEODE-NTEUORMPSA-N 377.625 4.200 0 40 GIAB C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1 9607956 YXTBFHVPPPBTKK-CQSZACIVSA-N 397.862 4.178 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1CC)c1ccccc1 9663371 ZFVVAELCMOXSEJ-KRWDZBQOSA-N 394.544 4.423 0 40 GIAB COc1ccc(CN(C)C(=O)COc2ccc(Cl)cc2Cl)cc1OC 10646112 HCNDJFAGWBIDPB-UHFFFAOYSA-N 384.259 4.048 0 40 GIAB COc1ccccc1CNC(=O)c1cc(-c2ccccc2F)nc2onc(C)c12 11247888 WWVAWMJCPMQNSX-UHFFFAOYSA-N 391.402 4.276 0 40 GIAB Cc1nccn1CCC1CCN(C(=O)CCCc2cn(C)c3ccccc23)CC1 12147508 ZNSKSFDLWFXCTH-UHFFFAOYSA-N 392.547 4.335 0 40 GIAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2ccccc2)c1 12585297 LRNUNFXIQPPSRM-UHFFFAOYSA-N 375.424 4.370 0 40 GIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1nc2c(s1)CCCCC2 12829155 UJQJPZDKLHOTFK-UHFFFAOYSA-N 391.880 4.002 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@H]3COc4ccccc4C3)n2)cc1F 12901396 UNXIAHBEFWASKF-CQSZACIVSA-N 384.432 4.148 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(OC)c(OC)c2)cc1 12995348 ZHPTYQPTENJEKV-FQEVSTJZSA-N 398.503 4.268 0 40 GIAB CCOc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)cc1 14898349 ZPRMLWFXACGHTR-UHFFFAOYSA-N 376.416 4.188 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 15049403 GZJZFRUMLZFRKK-DHDCSXOGSA-N 390.823 4.154 0 40 GIAB COc1cc(OC)cc(C(=O)Oc2ccc(NC(=O)c3cccc(C)c3)cc2)c1 15540350 IFENVTOPLBQSGF-UHFFFAOYSA-N 391.423 4.484 0 40 GIAB Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 16597937 QHNCRSBREDGVON-UHFFFAOYSA-N 398.459 4.116 0 40 GIAB Cc1ccccc1NC(=O)CCc1csc(NC(=O)NC2CCCCC2)n1 16849288 HSIOQJWHYICAIH-UHFFFAOYSA-N 386.521 4.477 0 40 GIAB Brc1ccc(-c2ccc(CNCCc3nnc4ccccn34)o2)cc1 17319002 OJGONUSHBGWMET-UHFFFAOYSA-N 397.276 4.084 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3F)cc2)(C(N)=O)C1 19081134 OTIYZNUIELRRKP-DEOSSOPVSA-N 396.506 4.175 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)o1 19564014 PNXCGCLYYXOGIC-LBPRGKRZSA-N 390.390 4.093 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(C)(C)N1CCCCC1 19718274 DZWLSGJNKYWDSW-UHFFFAOYSA-N 375.900 4.298 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 20403909 UXEDIAMJVSHANC-KRWDZBQOSA-N 393.270 4.245 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(Cl)cc1 20728381 CTERHWSNHXNQSP-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@]21C(=O)Nc2c(Cl)cccc21 20745746 HTBQWDPTNKRDBC-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB Cc1cc(C)cc(-n2nnnc2SCc2cc(=O)oc3c(C)c(C)ccc23)c1 21507680 AQLLOYSPERNPDW-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB Cc1ccc(-n2ccc3nc4ncnn4c(-c4ccccc4)c3c2=O)c(Cl)c1 22607908 GTZHDCVOLSOFMJ-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB O=C(NC1CCCC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 25048071 HYHUKXLQRBHXHX-UHFFFAOYSA-N 375.822 4.029 0 40 GIAB CC(C)Cc1nc(CSc2nnc(NCc3ccc(F)cc3)s2)no1 28015187 HXTBPXSRWLKOJT-UHFFFAOYSA-N 379.486 4.163 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 28077144 MPAACAIIUDEHEN-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)oc2c1 28288369 RSOAQYXDPDPQLA-INIZCTEOSA-N 396.512 4.038 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(OC[C@H]3CCCO3)c2)c1 31266407 CNTNZPOJOAMVMC-HXUWFJFHSA-N 381.472 4.463 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2csc(C)n2)c[nH]1)c1ccsc1 31985790 RBEMPJIRGKMMDB-SFHVURJKSA-N 388.562 4.321 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)C2(c3cccc(Cl)c3)CCCC2)c1 32159474 OBKHCGWFHINLNK-UHFFFAOYSA-N 392.908 4.162 0 40 GIAB CCSc1nnc(NC(=O)COC(c2ccccc2)c2ccccc2)s1 32674166 WQHJQGDLNFCGGA-UHFFFAOYSA-N 385.514 4.395 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(OC(F)(F)F)cc1 32763309 QNJVOPIZZLKBEX-OAHLLOKOSA-N 384.423 4.214 0 40 GIAB O=C(c1cc(N2CC=C(c3ccccc3)CC2)nc2ccccc12)N1CCOCC1 32837500 JRRRLHGFDHPCOL-UHFFFAOYSA-N 399.494 4.001 0 40 GIAB Cc1cccc(C)c1NC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 35313926 UTIIGYWSMOCPGE-UHFFFAOYSA-N 394.471 4.201 0 40 GIAB O=C(Nc1cccs1)N1CCC[C@H](c2nnc(Cc3ccc(F)cc3)o2)C1 35596961 TXLSKSNHCHXSJG-AWEZNQCLSA-N 386.452 4.273 0 40 GIAB CCc1nc2sc([C@@H](c3cccs3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104874 UMRVWMLSNKJSMP-SLEUVZQESA-N 376.551 4.188 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1(c2ccccc2)CCOCC1 38591928 NZKSNSKIIOEUOV-UHFFFAOYSA-N 387.907 4.362 0 40 GIAB CCOc1ccc(OC(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)cc1 39969506 GCEYPRKZWVHETB-UHFFFAOYSA-N 386.407 4.004 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NCc2ccccc2Cn2ccnc2)s1 40023598 XUICVUNBKSFUPT-UHFFFAOYSA-N 388.496 4.293 0 40 GIAB COc1cc2c(cc1OC)CN([C@@H](C)c1nc(-c3ccc(C)c(F)c3)no1)CC2 42293105 AIGPGGZSARNPSZ-AWEZNQCLSA-N 397.450 4.321 0 40 GIAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)c1ccc(Br)cc1 45888978 IAJJBMPEMCGACP-UHFFFAOYSA-N 391.294 4.214 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cc(C)ccc1OC 49005583 KXLMVGBRXRADOK-UHFFFAOYSA-N 378.476 4.481 0 40 GIAB CCOc1ccc(C(=O)NCC2(c3ccccc3C)CCOCC2)cc1OCC 55760601 SHTBIORZALQUBK-UHFFFAOYSA-N 397.515 4.271 0 40 GIAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C 57478569 ICLUNESKQZICMX-UHFFFAOYSA-N 395.594 4.245 0 40 GIAB Cc1ccccc1-c1ncc(CN2CCC(O)(c3ccccc3F)CC2)cn1 57823242 IDAHTKCQDKDBCS-UHFFFAOYSA-N 377.463 4.075 0 40 GIAB CCOC(=O)[C@@H](NC(=O)Cc1ccc(C)c(OC)c1)c1cccc2ccccc12 58027083 GKRUYZJUEFALET-QHCPKHFHSA-N 391.467 4.120 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2C1)c1ccc(Sc2ccccn2)cc1 58423479 SGHWRPWBQDAQQZ-MRXNPFEDSA-N 376.481 4.214 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N1CC[C@H](c2ccc3c(c2)OCO3)C1 62189483 LOFGFPUOJBNRMO-ZDUSSCGKSA-N 394.254 4.117 0 40 GIAB CCn1nc(C)c2nc(SCc3ccc(C)cc3)n(Cc3ccco3)c(=O)c21 64817520 HKEASBNEQUUENM-UHFFFAOYSA-N 394.500 4.163 0 40 GIAB CNc1nc2c(s1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 66091347 UDNWALFWOBTWJY-HNNXBMFYSA-N 395.484 4.247 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2nccnc2-c2ccc(F)cc2)C1 72359027 PAIJGSMSOOPVOD-HNNXBMFYSA-N 382.464 4.067 0 40 GIAB C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 95599966 DGABKXLVXPYZII-FRQDHSDJSA-N 392.580 4.478 0 40 GIAB biogenic CO[C@H]1CCN(c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)C1 96122234 KSKCYTUSVVNGIE-KRWDZBQOSA-N 380.366 4.063 0 40 GIAB C[C@H]1CCCCN1S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 96170964 AAWMVQVPMKMIHV-VIFPVBQESA-N 386.233 4.031 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)CC(C)C)CC2)c2ccccc21 96242352 MENBAMGFRZTHFS-IBGZPJMESA-N 384.564 4.339 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101056664 HMGLOWXPANVKNZ-VABKMULXSA-N 398.462 4.042 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 222457321 KBWFCAATOMAUQW-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3C)N21 222648945 JRSDBXNZBZJNKR-VHKYSDTDSA-N 383.517 4.387 0 40 GIAB CSc1nnc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)s1 223536523 XRCZLUROCJCWHY-UHFFFAOYSA-N 380.347 4.439 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 223808187 NWDLERUIDFMXRG-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225002926 HOFCNSZSGJOKIZ-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225052633 JQHPYUSNJKLZDZ-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 225392110 LRYLMFQLIQEGCV-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)CSCc2ccc(Cl)cc2F)c1 225401983 LWXPAHOGRBFLPV-UHFFFAOYSA-N 397.855 4.146 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(C)c1 225707811 XJKRDUBLVAWHDI-UHFFFAOYSA-N 390.530 4.370 0 40 GIAB COc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c2cccnc12 225873400 ZLPOXFVYKPKHHY-UHFFFAOYSA-N 376.456 4.239 0 40 GIAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225938387 ZXEFBKGTLGFDAI-UHFFFAOYSA-N 389.956 4.305 0 40 GIAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 225967687 XLSBQTWJRFAPGO-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB COc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)cc1OC 226272207 WPCMUVAMAHKRLV-UHFFFAOYSA-N 380.322 4.037 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N[C@@H](C)Cc3cc4ccccc4o3)cc2)co1 245026707 NHTZMGSKAOVJET-AWEZNQCLSA-N 396.468 4.306 0 40 GIAB COc1ccc(C2(C(=O)N[C@@H]3CCc4c(O)cccc43)CCCC2)cc1OC 540771568 YJOVFJNPXQKFMT-GOSISDBHSA-N 381.472 4.025 0 40 GIAB O=C([C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCC(c2cc(C3CCNCC3)[nH]n2)CC1 584171844 ILBOVVUPXSIDPT-DZFGPLHGSA-N 398.595 4.189 0 40 GIAB COc1cnccc1[C@H](C)NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1 623918707 ZEYVACNDLDWZJK-ZFWWWQNUSA-N 375.419 4.019 0 40 GIAB O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccnc1 808615 PWKJVXKKVOSNIA-CYBMUJFWSA-N 379.074 4.273 0 40 GIAB CC(C)c1nc(SCC(=O)N2CCCC2)c2c3c(sc2n1)CCCC3 1377463 MGOBFXXOWALDES-UHFFFAOYSA-N 375.563 4.408 0 40 GIAB COc1ccccc1N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 2248838 OTMRAENLDAQDIZ-UHFFFAOYSA-N 397.482 4.027 0 40 GIAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCc1ccccc1Cl 2630540 KQQCDLNVVLBUHK-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl 3309255 NYKDNXIKLJURRD-UHFFFAOYSA-N 382.847 4.496 0 40 GIAB COc1ccccc1[C@@H](CNC(=S)Nc1cccc(C)c1C)N1CCCC1 3351578 RBRXQWLXUCHAII-HXUWFJFHSA-N 383.561 4.436 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(COc2ccc(F)cc2)o1 3353636 DNFIBHWTOOPELS-UHFFFAOYSA-N 378.403 4.452 0 40 GIAB Cc1nc2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)ccc2n1-c1ccccc1 3475131 LBICTUXDVXTKOS-UHFFFAOYSA-N 393.487 4.136 0 40 GIAB COc1ccc2nc(NC(=O)CCCOc3ccc(C(C)=O)cc3)sc2c1 3561714 XXRMRMJZDJYIBE-UHFFFAOYSA-N 384.457 4.305 0 40 GIAB O=C(Nc1nnc(-c2cccs2)o1)c1ccc(C(=O)c2ccccc2)cc1 4276217 XBPLYDUIMZFAKF-UHFFFAOYSA-N 375.409 4.281 0 40 GIAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C)c(C)c3)co2)n1 4377180 CGAJXTHKZXOPIS-UHFFFAOYSA-N 396.468 4.175 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)s2)cc1 4511356 WDZVZTHZYHQKDK-UHFFFAOYSA-N 375.500 4.200 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 4518011 UWNHQTNHQFODFX-UHFFFAOYSA-N 398.918 4.181 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816757 JRICMETWJHYPBD-LEWJYISDSA-N 390.487 4.319 0 40 GIAB O[C@@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccncc2)cs1 4916223 FUIKLHKXWWGMNL-MLGOLLRUSA-N 382.411 4.212 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccco1 5164356 KOAQMJALJIQERM-IBGZPJMESA-N 375.355 4.271 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 5182849 OBNIBOKYQKRMPN-XPNTWCBSSA-N 383.463 4.343 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2cccc3ccccc23)cc1OC 5451680 RRWSVSIRMDSOID-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB CCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(CC)cccc1CC 6010523 NMXBYBNSAPBXIQ-CCEZHUSRSA-N 381.472 4.405 0 40 GIAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 6654540 YZMYQUISSPUOEW-PTNGSMBKSA-N 380.897 4.025 0 40 GIAB O=c1c2ccccc2n2c(-c3ccc(F)c(F)c3)nnc2n1Cc1ccccc1 6781144 CLMNRFNDQCEWPD-UHFFFAOYSA-N 388.377 4.038 0 40 GIAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(F)cc1 8285381 ZBTAGZDOAKALPD-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1c(=O)oc2ccccc21 8395724 RFBHTFNEPHLGDH-UHFFFAOYSA-N 396.830 4.167 0 40 GIAB Cc1cccc(-c2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2C)c1 8719383 AMKUQFFUDFEBGE-IBGZPJMESA-N 392.528 4.246 0 40 GIAB CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccccc3Cl)c(C)c12 9184297 SPCXXYZVIQVPCW-UHFFFAOYSA-N 399.830 4.170 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)c1 9233776 MYUHCSROTZMICV-CYBMUJFWSA-N 391.254 4.188 0 40 GIAB COc1ccc([C@H]2CCCCCN2Cc2cc(=O)n3c(C)cccc3n2)cc1 9592095 NAWPFERGNFXXQK-OAQYLSRUSA-N 377.488 4.129 0 40 GIAB C[C@H](NC(=O)Cc1csc(COc2ccc(F)cc2)n1)c1ccc(F)cc1 11339926 ZJSVTLHPCJNBRX-ZDUSSCGKSA-N 388.439 4.420 0 40 GIAB CC1CCN(C(=O)CN(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 11343282 DJMJJIYRUZTMKX-LJQANCHMSA-N 393.531 4.190 0 40 GIAB O=C(NCc1cccnc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 12375386 XETQLPASFWTTSI-UHFFFAOYSA-N 399.372 4.283 0 40 GIAB O=C(Cc1csc(SCC(=O)c2cccs2)n1)NC1CCCCC1 12444123 WRSZHRKHUIZXHK-UHFFFAOYSA-N 380.560 4.171 0 40 GIAB CCn1c2ccccc2c2cc(CN(C)C(=O)Cn3nnc4ccccc43)ccc21 12527559 IUYUJAWBUIYAMJ-UHFFFAOYSA-N 397.482 4.218 0 40 GIAB Cc1[nH]c(SCC(=O)N[C@H]2CCOc3ccccc32)nc1Cc1ccccc1 12567195 WFKWEJQUKLPCSJ-SFHVURJKSA-N 393.512 4.041 0 40 GIAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(Br)ccc1Cl 12737518 FGOILXLEQVGDMS-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB COC(=O)CCCCCNC(=O)c1cccnc1Sc1ccc(C)c(C)c1 12740827 QDSQDOOXFOLZLG-UHFFFAOYSA-N 386.517 4.313 0 40 GIAB CCOc1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1)O[C@H](C)C2 12757087 BZWAHIYPEUMMCD-OLZOCXBDSA-N 375.852 4.468 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1 12758677 OYJWMRBIXXTSQM-UHFFFAOYSA-N 394.496 4.349 0 40 GIAB O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cc(Cl)c(Cl)[nH]1 12775326 SPGRZJCIVGTWRM-UHFFFAOYSA-N 378.215 4.097 0 40 GIAB CCc1ccccc1NC(=O)CN(C)Cc1nnc(-c2ccccc2Cl)o1 12862065 HQPFEPNRLLCHSM-UHFFFAOYSA-N 384.867 4.023 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc2c(s1)C[C@H](C)CC2 12884382 TUBVXJCBBMWEGA-FZKQIMNGSA-N 381.501 4.171 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CNC(=O)c3ccc(Cl)cc3)s2)cc1 12995160 QFMIOZUDSLRJGY-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)c1 13010079 SXNUESIYGNEBPE-UHFFFAOYSA-N 394.899 4.118 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 13137108 RLOREVICIJQQEI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1ccccc1Cc1ccccc1 14185082 RORQMCAVKSRPFB-UHFFFAOYSA-N 381.479 4.452 0 40 GIAB COc1ccc(CCCN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1OC 14202445 FSDYRTGWLGPITO-UHFFFAOYSA-N 399.512 4.110 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccccc2Cl)cc(OC)c1Br 15610862 QQNWLXIOSAPKPN-UHFFFAOYSA-N 398.684 4.392 0 40 GIAB O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cccc(Cl)c1 15859954 VKHDZFCRMWGUKX-UHFFFAOYSA-N 384.642 4.466 0 40 GIAB CCc1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 16343914 WEYYIGCVDKGHGF-FQEVSTJZSA-N 380.488 4.186 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3ccccc3F)C2)n1 19286850 UPQPGYGREFISJH-KRWDZBQOSA-N 376.435 4.006 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 19664327 HUMLWANVJQDCQH-HNNXBMFYSA-N 394.475 4.148 0 40 GIAB COc1ccc(CCN2CC[C@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)cc1 19704586 BTIWXYZNFFDVCB-SFHVURJKSA-N 395.478 4.168 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccccc3O)[C@H]2c2cccs2)cc1 21444039 DEWSYIJNHZYYCJ-KKSFZXQISA-N 392.480 4.495 0 40 GIAB COc1cc(NC(=O)c2ccccc2OC[C@H]2CCCO2)c(OC)cc1Cl 21843729 QHMUXNYOFSWVQH-CYBMUJFWSA-N 391.851 4.167 0 40 GIAB O=C(COc1ccc(F)cc1Cl)Nc1ccnn1Cc1ccccc1Cl 21907406 ATGASATUUHLXSZ-UHFFFAOYSA-N 394.233 4.395 0 40 GIAB CCOC(=O)Nc1cccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1 22317800 KBAQYPPXQSIVHB-UHFFFAOYSA-N 399.472 4.381 0 40 GIAB CCN1CCCc2cc(CCNC(=O)c3ccc(Br)cc3)ccc21 22732612 XEYCLJBBTAXCEP-UHFFFAOYSA-N 387.321 4.194 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2)c1 27923128 PLMFQGPRLAVQKE-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1ccc(Cn2cc(Br)cn2)o1 27980868 DWWINVQXZMEFTP-UHFFFAOYSA-N 398.619 4.332 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCCc1csc(-c2ccc(C)cc2)n1 27992218 VRERQOVTNOTVOW-INIZCTEOSA-N 396.512 4.253 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(F)c2[nH]1)Nc1ccccc1Cl 33063835 ACRKBPLPOYARGZ-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)c3cc(-c4csc(C)n4)c[nH]3)c2)n1 33125174 HWRZLDXPSCCYPE-UHFFFAOYSA-N 375.457 4.464 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2S(=O)(=O)c2ccc(F)cc2)cc1 35288756 PQTYNEOPZBFKRI-UHFFFAOYSA-N 396.443 4.012 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 35678401 AKMGOLMVBIBATQ-QGOBEPDDSA-N 382.548 4.386 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1SC=C2Sc3nnc(C)n3N21 36080042 UWHZDTMHXRNXAU-OAHLLOKOSA-N 388.909 4.022 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3ccn(C(C)C)n3)c3c(C)nn(C)c3n2)cc1 36616520 NOYJZCNHPBFBJB-UHFFFAOYSA-N 388.475 4.282 0 40 GIAB Clc1ccccc1OCc1nnc(SCc2cnn(-c3ccccc3)n2)o1 40122836 RRZXTDMRCBMXTO-UHFFFAOYSA-N 399.863 4.175 0 40 GIAB O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCc1cccs1 40396692 QTEBPGJTIGVFRS-UHFFFAOYSA-N 390.443 4.155 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)C3CCCC3)ccc2C)cc1 44900955 SZZPJAJBDVHIKI-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)NCCSC3CCCC3)cc2F)C[C@@H](C)O1 48311911 JGCBFTRHRAOXOY-GASCZTMLSA-N 395.544 4.237 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)c1C 55492713 DPGDAPMCURYECB-UHFFFAOYSA-N 392.503 4.217 0 40 GIAB CCOC(=O)C1CCN(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 57672230 FOTJFTLPBBNZPJ-UHFFFAOYSA-N 390.483 4.293 0 40 GIAB CCC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@@H]2CN(C)c2ccccc2)c1 58328518 YWPLOHJTAWSGCW-HXUWFJFHSA-N 394.519 4.476 0 40 GIAB CCC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1 65203141 RFEHDYSSXYHOST-IBGZPJMESA-N 392.455 4.466 0 40 GIAB Cc1csc([C@H]2CCCCN2C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)n1 65553712 OBZRVCMGVGGFKO-WOJBJXKFSA-N 383.561 4.417 0 40 GIAB CCCCOc1ccc(-c2cc(C(=O)NCc3cccc(OC)c3)[nH]n2)cc1 72331547 PGISSBNPLFXTAY-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1ccc(C(F)(F)F)cc1 72332166 PNPZAOJFWLAOKO-UHFFFAOYSA-N 393.340 4.144 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2cnn3Cc2cccs2)cc1OC 72402863 ZHCPIMCHMXSDTN-CYBMUJFWSA-N 399.472 4.142 0 40 GIAB O=C(CCc1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2Cc2ccccc2)C1 84535995 ZYUSPPWJCOHYAU-GGAORHGYSA-N 380.507 4.271 0 40 GIAB CC[C@@H](C)Oc1cc(-c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)no2)ccn1 95942977 DMWKHVSYJZBOGG-UKRRQHHQSA-N 388.468 4.381 0 40 GIAB Cc1cnn(C2CCN(C(=O)NCCc3cccc(Cl)c3Cl)CC2)c1 95958684 KPOPDBHKSSWBEW-UHFFFAOYSA-N 381.307 4.088 0 40 GIAB CC(C)c1ccc2c(c1)[C@H](OC(=O)c1ccc(CS(C)(=O)=O)o1)CCC2 95977020 KXJGUHGESANJNE-GOSISDBHSA-N 376.474 4.182 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccsc3)CC2)Oc2ccccc21)NC1CC1 96053421 CMDXTZRRHMUEOS-SFHVURJKSA-N 396.556 4.318 0 40 GIAB Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Cl)ccc21 100815609 BBZDXOORSCSOPG-SSZFMOIBSA-N 387.711 4.458 0 40 GIAB CCOc1ccccc1N[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O 101277064 SKLXDDBJKDNLIT-CYBMUJFWSA-N 379.243 4.136 0 40 GIAB CCOc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(SCC)nn32)ccc1O 102659728 BQBVVOIBQHRYLK-KRWDZBQOSA-N 386.477 4.166 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222948979 PQNKTEAJRBSQDE-QFIPXVFZSA-N 394.559 4.470 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223755420 ONJDPFODWSRQQP-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CC 224285948 HYYFZHJOVMBNBT-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1ccccc1OCCNC(=O)c1ccc(CN2CCc3ccccc32)cc1 224336777 JLZZPKNSOZZJIR-UHFFFAOYSA-N 386.495 4.367 0 40 GIAB O=C(NCCSC1CCCC1)[C@H]1CCCN(Cc2ccccc2Cl)C1 224795551 TWYORCRDVPGBOL-KRWDZBQOSA-N 380.985 4.344 0 40 GIAB CCN(c1ccccc1Br)S(=O)(=O)c1ccc(SC)cc1 224979372 ARWQGEOTUAZKST-UHFFFAOYSA-N 386.336 4.386 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 225526950 LCSJDNRUGROYFH-KNQAVFIVSA-N 396.531 4.096 0 40 GIAB COc1cc(C)c(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1C(C)C 225670032 SPXGHRFZUSEUQM-UHFFFAOYSA-N 379.460 4.449 0 40 GIAB CC[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1 225722453 VEMDGRMARBLSAX-INIZCTEOSA-N 382.938 4.181 0 40 GIAB O=C(O)c1cc(OCc2ccc(F)cc2Cl)cc(Br)c1O 226321636 BYRSJOFLFGFZPL-UHFFFAOYSA-N 375.577 4.224 0 40 GIAB Cc1cccc(Nc2cc(C)nc(C3CCN(Cc4cnn(C)c4C)CC3)c2)n1 257256934 KNLOVSWSTZTTMI-UHFFFAOYSA-N 390.535 4.259 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCN3C(=O)c3scnc3C)o2)c1 257259476 KYPAMKVGMJVAKU-KRWDZBQOSA-N 383.473 4.016 0 40 GIAB CC(C)Oc1cccc(CNc2cc(-c3c[nH]nc3[C@H]3CCN(C)C3)ccn2)c1 257306321 STUQPOSWGLWSHB-IBGZPJMESA-N 391.519 4.290 0 40 GIAB COc1cccc(C(=O)N2CC[C@H]3O[C@H]4c5ccccc5OC(C)(C)[C@@H]4C[C@H]32)c1 257306527 SUPAVQVUCWQFNR-CZAYHTPWSA-N 393.483 4.227 0 40 GIAB C[C@@H](NC1(Cc2ccc(F)cc2)CCOCC1)c1nc(-c2ccccc2)no1 550178589 LQXZSVUVISBZJU-MRXNPFEDSA-N 381.451 4.318 0 40 GIAB CC(C)(OCc1nc(-c2ccc(OCCN3CCCC3)cc2)no1)C(F)(F)F 585084245 QVGDJLCJFNKSNF-UHFFFAOYSA-N 399.413 4.069 0 40 GIAB CC(=O)N1CCCC[C@@H]2N(C[C@]3(O)CC[C@@H](C(C)(C)C)CC3)CCC[C@@]21C 585282793 HYFTYIFHWAHTTC-BAMDZGJYSA-N 378.601 4.209 0 40 GIAB O=C(Nc1ccccc1NCC1CCCCC1)c1ccn(C2CCOCC2)n1 626415732 PUMOBALJOLLSHU-UHFFFAOYSA-N 382.508 4.479 0 40 GIAB c1ccc(Cn2cc(CN[C@@H]3CCCn4ccnc43)c(-c3ccccc3)n2)cc1 655685424 CKJDPDAEGZRUOZ-JOCHJYFZSA-N 383.499 4.420 0 40 GIAB FC(F)(F)CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 669695823 OIJWUHSKYXYQKI-UHFFFAOYSA-N 378.423 4.043 0 40 GIAB CCc1c(-c2ccccc2)[nH]c2cc(I)ccc2c1=O 685938633 QYPDJEOGHHVGBN-UHFFFAOYSA-N 375.209 4.362 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 1622340647 SABLFXKPPKUGGU-GOSISDBHSA-N 396.295 4.159 0 40 GIAB Cc1cc([C@@H]2CCCCN2C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)n[nH]1 1647862211 BMUQJPKWXMIYSA-JZXOWHBKSA-N 375.419 4.177 0 40 GIAB O=S(=O)(NCc1ccc(O)cc1)c1ccc(Oc2ccccc2Cl)cc1 1654289252 ZIZYCOQRMBIWLH-UHFFFAOYSA-N 389.860 4.316 0 40 GIAB O=C(NC[C@H](O)c1cc(-c2ccco2)cs1)NC12CC3CC(CC(C3)C1)C2 1775969103 XTOLSJFZMIJBIB-WRQGHLQJSA-N 386.517 4.310 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccc(F)cc12 886860 WAXMZVCONPXTQT-LLVKDONJSA-N 381.436 4.073 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)NCc1ccco1 1342633 RPJFDEZLGSUOLW-UHFFFAOYSA-N 389.480 4.222 0 40 GIAB COc1ccc(NC(=O)c2nc(C)n(-c3cc(Cl)cc(Cl)c3)n2)cc1 1385725 VYQHFJSGGMXIGX-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB COc1ccc(NC(=O)Nc2cc(C)cc(-n3nc4ccccc4n3)c2O)cc1 1425366 VNIFLQVLJVJFRL-UHFFFAOYSA-N 389.415 4.087 0 40 GIAB COc1ccc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3ccccc3O2)cc1 2130857 AAEUGQIUEXURBK-FXBPSFAMSA-N 385.375 4.436 0 40 GIAB biogenic O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1 2310335 IVMBJEZWJXAQCG-UHFFFAOYSA-N 393.443 4.205 0 40 GIAB CC(C)NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2631177 CKCYRNSIWXRTBR-UHFFFAOYSA-N 388.876 4.298 0 40 GIAB Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c1 2682795 PSXLLAACLLNANF-CYBMUJFWSA-N 396.771 4.058 0 40 GIAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ccc(F)c(F)c1 3329592 HRDDUDHKKBZDKG-UHFFFAOYSA-N 397.377 4.339 0 40 GIAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NCc1cccs1 3366160 VGZNZWYYCPMSBR-UHFFFAOYSA-N 399.472 4.254 0 40 GIAB COc1ccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc23)N(C)C)cc1 3411820 LPXXLDUTBILXBZ-QFIPXVFZSA-N 399.498 4.415 0 40 GIAB O=C(c1cccnc1Sc1ccccc1)N1CCN(c2ccccc2)CC1 3422792 HPZCTODPOCNVHX-UHFFFAOYSA-N 375.497 4.195 0 40 GIAB COc1ccc2nc(NC(=O)[C@H](NC(=O)c3ccc(C)cc3)C(C)C)sc2c1 3517720 MMACGGLEYRDTCO-GOSISDBHSA-N 397.500 4.006 0 40 GIAB O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccc(Br)c1 4275899 LVCQELWEQQGFAN-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB CNC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC[C@@H](C)C2 4326456 MYTCVOXEMZTUIU-SNVBAGLBSA-N 385.514 4.095 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1 4496840 RJSOFICCCLJKCU-LLVKDONJSA-N 392.521 4.232 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)Cc2ccc(F)cc2)c1 4585521 YOTYKSMSDLLUEX-UHFFFAOYSA-N 387.414 4.014 0 40 GIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)c(OC)c1 4847704 IMFWUPWWNZWCSN-OAQYLSRUSA-N 399.539 4.017 0 40 GIAB O=C(O[C@H](C(=O)NCCc1ccccc1)c1ccccc1F)c1cccs1 4901885 UKBSJEZADWGSEY-IBGZPJMESA-N 383.444 4.144 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5094328 BDAKLEUOOLFNIF-UHFFFAOYSA-N 391.418 4.278 0 40 GIAB Cc1nc(Cc2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cs1 5832852 CYRPFVOONZEZAH-SNVBAGLBSA-N 384.486 4.270 0 40 GIAB CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCOC(=O)CC 5844355 XUOBVZLTDGNVIE-UHFFFAOYSA-N 385.247 4.083 0 40 GIAB CSCc1c(C(=O)OCC(=O)N2CCc3ccccc32)oc2ccccc12 6083501 GTNKRYXTYHUUNO-UHFFFAOYSA-N 381.453 4.042 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(Cl)cc1 6251299 GDTTYEGJBYIAIX-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(C)cc(C)c3)cc2)CC1 6592628 CZSYSJOXXDOUGK-UHFFFAOYSA-N 379.504 4.004 0 40 GIAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)cc(OC)c1OC 6866140 IFRXKDWEZPQNEL-CHHVJCJISA-N 387.819 4.019 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c(C)c1 6942284 QGWJLZWCSCHOID-UHFFFAOYSA-N 384.530 4.498 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)COC(=O)CCSc2ccccc2)cc1 7158518 UFUYYFSAQIDTRF-UHFFFAOYSA-N 385.485 4.334 0 40 GIAB NC(=O)NC(=O)[C@H](Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccccc1 7220575 ICTPSFDNXGHYMB-OAQYLSRUSA-N 385.423 4.448 0 40 GIAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2C)c2ccccc2)c1 7235167 YWWYWOGNSHSELG-SFHVURJKSA-N 394.500 4.173 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1 7551618 NNGZREFNXIGGJS-UHFFFAOYSA-N 384.190 4.131 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3cc(C)cc(C)c3)n2)cc1OC 7593694 YHEJUEKVQXORFM-UHFFFAOYSA-N 398.484 4.462 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 7778718 WXLSQRLRAZOYHO-ZFWWWQNUSA-N 392.377 4.133 0 40 GIAB CN(Cc1c(F)cccc1Cl)c1cnn(-c2ccccc2)c(=O)c1Cl 8063363 HJXUIDYZAIOCPU-UHFFFAOYSA-N 378.234 4.315 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(Cc3cccs3)n2C2CCCCC2)C(=O)O1 8338434 YROJZZCLROJYDS-WFASDCNBSA-N 377.535 4.232 0 40 GIAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)C(=O)c1c[nH]c2ccccc12 8713720 RBNOQNBUDCKQRH-RYUDHWBXSA-N 394.452 4.029 0 40 GIAB Fc1cccc(-n2nnnc2SCCOc2c(Cl)cccc2Cl)c1 8767456 CPFQTWOSPVPCML-UHFFFAOYSA-N 385.251 4.279 0 40 GIAB O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)Nc1ccccc1 8856515 XVBMDTLDMCSKTF-UHFFFAOYSA-N 387.852 4.017 0 40 GIAB CCn1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)n1 11696671 OULDEGCTDYRCSW-UHFFFAOYSA-N 391.500 4.372 0 40 GIAB O=C(c1csc2nc(-c3ccccc3)cn12)N1CCN(c2ccccc2)CC1 11902379 RGXLKAVQSRWSGD-UHFFFAOYSA-N 388.496 4.025 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 12178009 XGTDAEVCWXJPKJ-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB O=C(NCc1noc(-c2ccccc2)n1)C(c1cccs1)c1cccs1 12202917 JNAGQOXIIOXUAO-UHFFFAOYSA-N 381.482 4.308 0 40 GIAB CN(C)CCN(C(=O)Cc1csc(-c2ccccc2F)n1)C1CCCCC1 12240268 BTCKOGRCGQTWID-UHFFFAOYSA-N 389.540 4.215 0 40 GIAB O=C(N[C@H]1CCCc2nc(-c3ccncc3)ncc21)c1ccccc1C(F)(F)F 12254330 MULMJUTXEBXXBH-SFHVURJKSA-N 398.388 4.365 0 40 GIAB CCCCCc1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 12525103 RGROFROGZRXOQD-INIZCTEOSA-N 393.487 4.375 0 40 GIAB Cc1ccc2[nH]c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1 12569922 HUTVZOMRAZWOHR-UHFFFAOYSA-N 379.529 4.445 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)[C@H]1CC(=O)Nc2ccccc21 12761923 RGCOCJDMQCQDDU-FQEVSTJZSA-N 378.516 4.386 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccccc1C(C)=O)O[C@@H](C)C2 12766238 PFBABSFEVZZDGN-UONOGXRCSA-N 382.460 4.050 0 40 GIAB Cc1ccc(-c2nc(-c3ccc(CCNS(C)(=O)=O)cc3)cs2)c(C)c1 12784146 JHBCCTLDZKQELW-UHFFFAOYSA-N 386.542 4.186 0 40 GIAB FC(F)(F)c1nnc2ccc(N[C@H](c3ccccc3)c3cccs3)nn12 12886186 AIAVNXDWKLARIA-OAHLLOKOSA-N 375.379 4.406 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(C)cc2Br)c(C)n1 12887908 KXWIRCUYCDMSBY-UHFFFAOYSA-N 394.338 4.458 0 40 GIAB COc1cccc(-c2noc(CN3CCC[C@H]3c3cc(OC)ccc3OC)n2)c1 12998771 NBKHCTMBXNMUTC-IBGZPJMESA-N 395.459 4.100 0 40 GIAB Cc1ccc(C(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cn1 13014012 MPOQPNWCSMHTCF-UHFFFAOYSA-N 382.895 4.177 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1 13041724 RUNFWJSWRTUXLH-OAHLLOKOSA-N 383.469 4.041 0 40 GIAB CCOC(=O)CCn1nc(-c2cccc(OC)c2)c(C)c1-c1cccc(OC)c1 17080604 ZCEMMGNMOCREER-UHFFFAOYSA-N 394.471 4.496 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@H](C)CCc3ccccc3)cs2)cc1 17156563 JSTCPUJTRBOYAV-MRXNPFEDSA-N 380.513 4.499 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nnc(-c3ccsc3)o2)cc1 19211514 IJHVFSPKGQQESS-INIZCTEOSA-N 389.502 4.022 0 40 GIAB NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2)C1 19371923 XTRMLNVUZKHIMN-RUZDIDTESA-N 385.511 4.059 0 40 GIAB O[C@@]1(c2ccccn2)CC[C@H]2CN(Cc3cccc(OC4CCCC4)c3)C[C@H]21 19402291 WOYXFKNYVSZXOA-KWOQKUFVSA-N 378.516 4.133 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1 19500058 CQQSNDYEZKQJQE-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB COc1ccc(-c2cnc3c(c2)CN(C(=O)c2cccs2)CC3)cc1OC 19561543 MGPBGTRXGIQJRD-UHFFFAOYSA-N 380.469 4.026 0 40 GIAB Cc1cc(C(F)(F)F)c2c(C3CCN(Cc4cnc(C)nc4)CC3)noc2n1 19569135 XBJILNCDXFWZLN-UHFFFAOYSA-N 391.397 4.028 0 40 GIAB Oc1c([C@H](c2ccc(F)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12 22852195 BIIDLOATHYOXHO-HNNXBMFYSA-N 384.436 4.081 0 40 GIAB CCc1nc2ccc(C(=O)Nc3cccc(NC(=O)C4CC4)c3)cc2nc1CC 23054458 QCEXKBQZNCUKDF-UHFFFAOYSA-N 388.471 4.355 0 40 GIAB Cc1nnc(COC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)o1 25664628 KUNQOBANBKMSQJ-UHFFFAOYSA-N 383.351 4.186 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)N[C@H]1CCOc2ccccc21 27332385 IPUAEXUSRSLEIT-HNNXBMFYSA-N 398.513 4.014 0 40 GIAB CCOc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c1 27794412 FMHKSNDPYPUKBH-JOCHJYFZSA-N 382.504 4.051 0 40 GIAB biogenic Cc1ccccc1CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21 28327745 UQUJGPNFVPDURQ-UHFFFAOYSA-N 385.467 4.240 0 40 GIAB CN(C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)C1CCCC1 30856964 PXKBZMCNMZNRGE-UHFFFAOYSA-N 392.908 4.155 0 40 GIAB CC1(C)Cc2c(c(-c3ccco3)nc3oc(C(=O)N4CCCCC4)c(N)c23)CO1 32074778 PRJWGOBFOIPPTR-UHFFFAOYSA-N 395.459 4.147 0 40 GIAB CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)s2)cc1 32300360 QZMZOJNQSCLDPS-UHFFFAOYSA-N 390.461 4.178 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1noc(-c2cccc(Cl)c2)n1 32623301 NBXYEQXDQDNPJU-AWEZNQCLSA-N 375.787 4.325 0 40 GIAB CCN(C(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C)c1ccccc1C 32753789 ZWYGOZIQOBHYNW-UHFFFAOYSA-N 388.533 4.047 0 40 GIAB CC[C@@H](C)c1ccc([C@@H](NC(=O)N2CCN(c3cnccn3)CC2)C(C)C)cc1 32891567 NWHNCEJYCKUBGO-GCJKJVERSA-N 395.551 4.219 0 40 GIAB Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)Nc2ccccc2)cc1 36293441 PJHWKPOAELYCSF-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB COc1ccc(C(=O)N[C@H](CCSC)c2nc(-c3ccc(C)cc3)no2)cc1 41155385 RETWQAIMYPALMO-GOSISDBHSA-N 397.500 4.278 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 44848833 LSULWOHGSYVZSX-OAQYLSRUSA-N 396.487 4.117 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2cccs2)c1 46894903 OZAZYJNSTJDEDR-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB O=C(Nc1cnc(-c2ccccc2)nc1)c1cc(Cl)c2c(c1)OCCCO2 48301056 SAUSVGYWJQNWMJ-UHFFFAOYSA-N 381.819 4.211 0 40 GIAB CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1 51356060 FDIMZNKMBYYULT-UHFFFAOYSA-N 377.843 4.250 0 40 GIAB O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN(C[C@@H]1CCCO1)C3 54313328 QUNWQHPBTZUSHN-INIZCTEOSA-N 397.858 4.444 0 40 GIAB biogenic COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccncc2)cc1OC(F)F 54702518 UZSHQJOZVVWWTJ-IBGZPJMESA-N 397.381 4.463 0 40 GIAB O=C(Nc1ccc(CCN2CCCCC2)cc1)N[C@@H]1CCOc2ccccc21 56764235 UPELBDLEVBCJLB-OAQYLSRUSA-N 379.504 4.360 0 40 GIAB CCCCN(C)c1ccc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cc1 58154254 BAFIQBQWFMBSAR-UHFFFAOYSA-N 379.504 4.298 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)C(=O)NC4)c3c(C)noc3n2)cc1 58154580 UZQQJQWSLAYHKF-UHFFFAOYSA-N 398.422 4.002 0 40 GIAB Cc1ccccc1NC(=O)c1sccc1S(=O)(=O)N(C)c1ccccc1 67245061 PPDSHLHAOLGDAS-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB O=C(/C=C/c1ccsc1)NCC1CCN(c2nc3ccccc3s2)CC1 70931852 XHOZDBWPEYZSAV-AATRIKPKSA-N 383.542 4.404 0 40 GIAB CCn1ccc(-c2cc(NC[C@H](c3ccccc3Cl)N(C)C)nc(C)n2)n1 72373355 ZNPOQXSQEDEUJC-LJQANCHMSA-N 384.915 4.037 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4C)cc3)cc2)n1 79026633 BLIIYJJHNKGILO-SFHVURJKSA-N 399.498 4.474 0 40 GIAB O=C(Nc1cccc(CCN2CCCC2)c1)c1ccccc1OC[C@H]1CCCO1 95455895 MPRUKSXPUKAVGB-OAQYLSRUSA-N 394.515 4.135 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)ccc1O 95477451 TVXFQSGBOIUQBZ-SFHVURJKSA-N 385.420 4.150 0 40 GIAB COc1ccc(N(C)c2ccc3ccc(C(=O)NCc4ccncc4)cn23)cc1 96146213 OXUUHYSPJKYOCA-UHFFFAOYSA-N 386.455 4.041 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 98212654 PGKDBBKBQDUUJV-UHFFFAOYSA-N 380.879 4.129 0 40 GIAB CCOc1ccc(CCC(=O)N[C@@H](C)COc2ccc(C)cc2)cc1OCC 219279091 IRIVUVSWVRNKQF-SFHVURJKSA-N 385.504 4.309 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl 223842346 AMOCAAUUPVEEPJ-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223998060 OLPNLGCKDZGHCD-UHFFFAOYSA-N 392.546 4.128 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224166282 OXWBVLUAYJUCNE-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 224404859 PHHDABKECLNRNM-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760225 KUTYKWPAGHPLII-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB Cc1cccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)c1 225814796 OQSZEDLJFYTGSI-UHFFFAOYSA-N 376.844 4.324 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)N(CC)c2ccccc2)n[nH]1 408545951 AKLDASLBVXKJJD-UHFFFAOYSA-N 382.489 4.016 0 40 GIAB C[C@@H](CNC(=O)c1cc(F)cc(C(F)(F)F)c1)c1nc(-c2ccccc2)no1 535541446 BBHSTSFVGUXKMV-NSHDSACASA-N 393.340 4.428 0 40 GIAB O=C(O)c1cccc(CN2CCC(n3ccc(C(F)(F)F)n3)CC2)c1Cl 572168696 HVZXWKNAXAXHGX-UHFFFAOYSA-N 387.789 4.091 0 40 GIAB CN(C)[C@@H]1CCOc2c(NC(=O)Cc3scnc3-c3ccccc3)cccc21 573197219 FMBOQRPELQBRAF-GOSISDBHSA-N 393.512 4.377 0 40 GIAB O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 575414129 UWKSHIITADKKOY-UHFFFAOYSA-N 380.517 4.021 0 40 GIAB Fc1ccc(OC(F)F)cc1-c1noc([C@H]2CCCN2c2nccs2)n1 585081125 GNOOBCAONALDDP-GFCCVEGCSA-N 382.367 4.275 0 40 GIAB Cc1ccc(-c2ccnn2C)cc1NC(=O)NCc1cccc(OC2CC2)c1F 667006803 CFYUBLQMRJMLIP-UHFFFAOYSA-N 394.450 4.398 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)c1ccco1)c1ccc2c(c1)CCCC2 675007883 YZFPVWCTWHREFO-LJQANCHMSA-N 387.526 4.330 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1F 1208271070 DEILOURHDFZQCU-LBPRGKRZSA-N 375.421 4.156 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](c2ccccc2)C3)c1 1520158239 KCRSPXHJBADFFC-GGPHIMKMSA-N 376.456 4.068 0 40 GIAB Cc1cc(Nc2ncc(C)s2)nc([C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 2037834929 IWQRLQBHFDUNOP-ZDUSSCGKSA-N 375.498 4.018 0 40 GIAB Cc1c(C(=O)OC(C)C)sc2ncn(Cc3cccc(Cl)c3)c(=O)c12 646372 KBTOQKFRNFJUBT-UHFFFAOYSA-N 376.865 4.033 0 40 GIAB CC(C)CNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 650765 IRUSSXGPSHMXHA-UHFFFAOYSA-N 395.450 4.125 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 1013158 WEPFRGMNKWKYLM-PJQLUOCWSA-N 377.805 4.207 0 40 GIAB Cc1ccc2cc(CN(CCc3ccccc3)C(=O)c3ccncc3)c(=O)[nH]c2c1 1359115 SAMMNINQWZSIHR-UHFFFAOYSA-N 397.478 4.117 0 40 GIAB O=C(O)/C=C/C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1[C@H]2O 1579040 NSEQOOYWMFLASW-WZHGYECESA-N 398.629 4.288 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1)c1ccccc1Cl 2078665 QLTXQCHGRKIVHF-QXUMQBBKSA-N 395.842 4.095 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cccc2ccccc12 2616610 GBYUEXSWJHSXKU-UHFFFAOYSA-N 390.468 4.160 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCO2 2618106 CVDZAZDCBDSXFZ-FQEVSTJZSA-N 396.487 4.106 0 40 GIAB O=C(c1ccccc1)c1oc2ccccc2c1NC(=O)[C@H]1COc2ccccc2O1 2704824 XUIHKPTXLFBSGZ-HXUWFJFHSA-N 399.402 4.442 0 40 GIAB CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CC1 3215916 QOJMJIYEFIUCMM-UHFFFAOYSA-N 383.458 4.366 0 40 GIAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)S2 3273066 WCEXSUOTMRJLQO-WBVHZDCISA-N 388.855 4.021 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1cc2cc(Br)ccc2oc1=O 3436257 UNDOULCCXWOOPY-UHFFFAOYSA-N 384.229 4.297 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3548314 URUDSRZJQKTMGO-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB Cc1cccc(N2C[C@@](O)(c3ccc(Br)cc3)[N+]3=C2CCCC3)c1 4086838 CGTFXLGAGQUUDZ-HXUWFJFHSA-N 386.313 4.018 0 40 GIAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(C)c3)nc12 4359723 DXUIBDIFKISYAL-UHFFFAOYSA-N 383.517 4.212 0 40 GIAB CCCCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 4552824 WFWSSBLAKXMSHT-UHFFFAOYSA-N 380.532 4.394 0 40 GIAB CC1CCN(CCCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 4669498 KUHUHMCTAWVYFL-UHFFFAOYSA-N 388.515 4.149 0 40 GIAB O=C1S[C@@H](Nc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 4739676 WSUMQLWJIYKJQR-CQSZACIVSA-N 377.263 4.083 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 4860765 ZSOHUXACJHFNDT-OAHLLOKOSA-N 398.532 4.096 0 40 GIAB CCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1 5691304 QUUOUZNWFMXYBD-ZDUSSCGKSA-N 390.277 4.046 0 40 GIAB COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)c(OC)c2OC)n1 5958959 UAOYVQRNIASKET-UHFFFAOYSA-N 392.411 4.196 0 40 GIAB biogenic COc1ccccc1-n1c(SCC(=O)c2ccc[nH]2)nnc1-c1cccs1 6035866 LSIWMLMVPJFYMU-UHFFFAOYSA-N 396.497 4.308 0 40 GIAB O=C(CSc1nccc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 6403011 SMUMIGKZQQSGCU-UHFFFAOYSA-N 397.931 4.329 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 6707974 RGDIFOWWPUNTPB-UHFFFAOYSA-N 389.908 4.451 0 40 GIAB COC(=O)CSc1nc(SC(C)C)nc2c3c(sc12)CC(C)(C)OC3 6759185 TVRTWOXZJQJEPV-UHFFFAOYSA-N 398.575 4.308 0 40 GIAB Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nc2ccccc21 7154026 CFMYFARFBFJVKO-UHFFFAOYSA-N 391.496 4.487 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1[nH]c(C)c(C(C)=O)c1C 7426844 HKVZWFXDINSGQY-UHFFFAOYSA-N 383.400 4.114 0 40 GIAB NC(=O)N[C@H](CC(=O)NC1CCCCC1)c1cccc(Oc2ccccc2)c1 7653171 OMUMIEAMLZRVIQ-HXUWFJFHSA-N 381.476 4.027 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@@H]21 7692148 SNRZSZVXLQIWQC-APWZRJJASA-N 396.560 4.418 0 40 GIAB O=C(CNC(=O)c1cccs1)Nc1ccc(-c2nc3ccccc3s2)cc1 7780021 XWNPRASCNXYXLD-UHFFFAOYSA-N 393.493 4.393 0 40 GIAB O=c1c2c(-c3ccccc3)csc2nc2n1N=C(c1ccccc1)CS2 7989627 KLBDQYIOFNLEND-UHFFFAOYSA-N 375.478 4.483 0 40 GIAB C[C@]1(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)Cc2ccccc2C(=O)O1 8036241 MZMGBBFTLXUMCY-VGOFRKELSA-N 392.480 4.132 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 8470065 ODORFNDVDJEZKH-XNTDXEJSSA-N 386.407 4.289 0 40 GIAB CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccc(C)cc3nc21 9348884 JHWDLUSWHQVVMH-UHFFFAOYSA-N 380.473 4.022 0 40 GIAB CC(C)[C@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1 10237009 CURICIGOFDVFCF-IBGZPJMESA-N 399.878 4.044 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc4c(c3)CCC4)n2)c1 12194932 SAQZGVJJKGYFSH-INIZCTEOSA-N 375.472 4.344 0 40 GIAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccncc1 12325087 KRYGHBQIFNBEML-UHFFFAOYSA-N 393.390 4.342 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2ccc(Cl)cc2)n(-c2ccccc2C)n1 12784429 WGPWFCOJHYWXAY-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 12785897 WUPGAOPKINVNQM-VMPITWQZSA-N 389.421 4.079 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12809657 LEOPKAFBAHRLDH-UHFFFAOYSA-N 396.796 4.248 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(N5CCCCC5)CC4)[C@H]3C=C12 12885874 QAWLQHTXXUNGCV-SWXWDQRWSA-N 398.591 4.171 0 40 GIAB biogenic Cc1cc2occ(CC(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c2cc1C 12934429 BRRLUMVHMRUBMY-QGZVFWFLSA-N 388.471 4.392 0 40 GIAB COc1cc(NC(=O)c2csc(-c3ccsc3)n2)cc(OC)c1OC 13005547 LSFBOEXDQVDKLY-UHFFFAOYSA-N 376.459 4.150 0 40 GIAB CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1 13532860 RFENEBCOLGVIAD-UHFFFAOYSA-N 389.455 4.446 0 40 GIAB COc1ccc(-c2nnc3ccc(Oc4ccc(CCC(C)=O)cc4)nn23)cc1 13693094 WAPBKHKFMPPCJF-UHFFFAOYSA-N 388.427 4.114 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)n3cnnn3)cc2)c1 14118076 XZSOLESNKQVKFE-QFIPXVFZSA-N 399.454 4.196 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2C)c1 14155182 VPKDTZGGLYCLOE-UHFFFAOYSA-N 388.533 4.189 0 40 GIAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(NC(N)=O)cc1 14526876 DBXLWGLPMFDZPN-UHFFFAOYSA-N 391.471 4.391 0 40 GIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2cc(C)no2)c1 14675058 WGIBJXSTNGYKLU-UHFFFAOYSA-N 389.411 4.201 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 14924224 NLMQNQHYHVMRCH-VXGBXAGGSA-N 393.247 4.359 0 40 GIAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1cccc(C(C)C)c1 16227534 YYRQDIPXRXFALI-UHFFFAOYSA-N 381.451 4.308 0 40 GIAB Cc1cc(-c2cnc(C3CCN(C(=O)C4CCCC4)CC3)nc2C(C)C)on1 19121614 CSTULLFFXPAVPT-UHFFFAOYSA-N 382.508 4.460 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H](C)n2c(C)nc3ccccc32)c(OC)c1 19286643 PMJUEGVCEFEMJS-YWZLYKJASA-N 393.487 4.287 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)cs2)c1 19796544 GVGDCFSIJTYXQY-GFCCVEGCSA-N 379.441 4.090 0 40 GIAB COC(=O)CSCc1ccc(NC(=O)c2ccccc2Br)cc1 21126007 LHABULKRLLIEOL-UHFFFAOYSA-N 394.290 4.108 0 40 GIAB CN(C)CCN[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 22039581 ZMCCXUOTSABWOS-KRWDZBQOSA-N 399.844 4.190 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1 22518245 FSISBXCLCBLGTD-CABCVRRESA-N 386.517 4.343 0 40 GIAB COc1ccc2[nH]cc(C3CCN(C(=O)c4ccc(NC(C)=O)cc4)CC3)c2c1 22672664 SPTUHCCFGQAWBQ-UHFFFAOYSA-N 391.471 4.155 0 40 GIAB CC(C)CN1CCN(CCCOC(=O)Nc2cccc3ccccc23)C[C@@H]1C 22795758 OQIXGFCGZSJOEY-IBGZPJMESA-N 383.536 4.441 0 40 GIAB Cc1cc(C)c2oc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc(=O)c2c1 28288463 ZHBNPYBDXVOERR-SFHVURJKSA-N 398.890 4.096 0 40 GIAB C[C@H](NC(=O)N[C@H](Cc1ccccc1)c1ccccc1)c1nnc2ccccn12 29732896 LJHLVBIDZUOSTP-FXAWDEMLSA-N 385.471 4.074 0 40 GIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(OC(F)(F)F)cc1 30004825 NOJOENVUKCDENC-CYBMUJFWSA-N 387.423 4.182 0 40 GIAB CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2c(C)noc2C)cc1 30542986 CEXZPLDSROPYSL-NRFANRHFSA-N 377.444 4.457 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cccc(F)c4)cc3c2C1 32945330 LVZYZAFANOIZIN-CYBMUJFWSA-N 380.419 4.227 0 40 GIAB CCCN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)NC1=S 39556214 YLNKEELTTGHUDI-UNOMPAQXSA-N 393.487 4.296 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)Nc2ccccc2-c2nncn2C)c1Cl 40088408 ZQMZHJXKSSNAEK-ZHACJKMWSA-N 398.898 4.092 0 40 GIAB CCOc1ccc(C(=O)Cn2c(SC)nc3ccccc3c2=O)cc1Cl 57486411 LCWCYPXZUACQML-UHFFFAOYSA-N 388.876 4.053 0 40 GIAB CCc1cc(=O)n(CC(=O)N(C)c2cccc(C)c2)c(-c2cccc(Cl)c2)n1 57527758 KGJZLLXCXQAUJS-UHFFFAOYSA-N 395.890 4.098 0 40 GIAB COc1ccccc1CNC(=O)CN[C@@H](c1ccccc1)c1ccc(Cl)cc1 58157192 MRPFZTIOVOQIEN-QHCPKHFHSA-N 394.902 4.344 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Oc3ccncc3)cc2)cc1C 58159910 TYJLXJFFFBCSDW-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB CCCS(=O)(=O)Nc1cccc(N(C(=O)CC(C)C)C(=O)CC(C)C)c1C 58403550 UHUXISGQFABQBN-UHFFFAOYSA-N 396.553 4.099 0 40 GIAB Cc1ccccc1CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)O 64219692 OLVHDFJHXSIOEG-IBGZPJMESA-N 385.460 4.134 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)O[C@@H](c1ccccc1)c1ccncc1 68724991 FCXDGIUFMFDEID-CTNGQTDRSA-N 390.464 4.217 0 40 GIAB Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1cc(-c2ccccc2)on1 69370188 OAVVYXZJLJFTPQ-UHFFFAOYSA-N 377.375 4.374 0 40 GIAB CCC(=O)N1CCC(Cc2ccccc2-c2ccccc2C)(C(=O)N(C)C)CC1 72345138 ZEYBLWFZRUNMSM-UHFFFAOYSA-N 392.543 4.312 0 40 GIAB O=C(NCCc1ccccc1)NC1(c2nc(-c3ccsc3)no2)CCCCC1 77197567 NEEIJYSJCPEQEA-UHFFFAOYSA-N 396.516 4.499 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)NCC1(N2CCCCC2)CCCCC1 84028731 KBVLBNDGYROKGC-UHFFFAOYSA-N 383.458 4.327 0 40 GIAB Cc1[nH]ncc1CCCN[C@H](C)C[C@H]1CCCCCN1C(=O)OC(C)(C)C 89544537 YYHRZSGPILKHLO-VQIMIIECSA-N 378.561 4.199 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2nc(-c3cccs3)no2)cc(C)c1Cl 95482274 FFUQISAURXTDGB-LBPRGKRZSA-N 391.880 4.152 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2)cc1NCC(=O)Nc1ccc(Cl)cn1 95963795 BCTOKMOMNLVNEH-UHFFFAOYSA-N 394.862 4.346 0 40 GIAB COc1ccc(CN2CCC3(CCN(Cc4cccc(OC)c4)CC3)C2)cc1 96046638 OUNOCWUNWNMWLO-UHFFFAOYSA-N 380.532 4.192 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21)NC1CCC1 96052749 BIHUWUZGNPYNAC-QGZVFWFLSA-N 395.572 4.223 0 40 GIAB O=C1C[C@@H](c2ccc(-c3cccc(C(=O)O)c3)o2)c2c(ccc3nsnc23)O1 96231371 UPWSVGKEHSTVNM-LBPRGKRZSA-N 392.392 4.091 0 40 GIAB Cc1ccc(-n2nc(C(C)C)cc2NC(=O)c2cccc3c2oc(=O)n3C)cc1 97021909 SNZMKOGZZDBFBI-UHFFFAOYSA-N 390.443 4.001 0 40 GIAB Cc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(CCCO)nc3N2)cc1 100868981 MIXVFSNGYBCMGT-IBGZPJMESA-N 380.879 4.221 0 40 GIAB CC(C)N(C(=O)CCN1C(=O)COc2ccccc21)c1ccc(F)cc1Cl 102155014 FPWWURNAMKKZTN-UHFFFAOYSA-N 390.842 4.036 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C1 102783635 ULOHUJBNLLKFIM-TYQJYFJLSA-N 392.499 4.218 0 40 GIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O 103718959 IZLNIWZOKJOTPQ-NSHDSACASA-N 381.234 4.433 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](N5CC5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118924039 LEWNLHKUUYCCDG-KFGZADJESA-N 399.575 4.380 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC(=O)[C@@H]2OC(C)=O)C1 118926623 FXIBWMJBQIDNKR-KJFOBWACSA-N 390.520 4.072 0 40 GIAB O=C(NCCn1ccn2nc(-c3ccco3)cc12)C1(c2cccs2)CCCC1 206750294 XMHOHVPQWUGFGQ-UHFFFAOYSA-N 394.500 4.086 0 40 GIAB Cc1cc(OCC(=O)N[C@H](C)COc2ccccc2C)ccc1Br 218828258 BHUNDMYDXDBZRI-OAHLLOKOSA-N 392.293 4.028 0 40 GIAB O=C(CCc1ccccc1Cl)NCc1nc(-c2ccccc2Cl)no1 220020685 BQNDGIOQXIWLAM-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 222545247 OKQPVKITSGRFPE-SJORKVTESA-N 394.515 4.500 0 40 GIAB CC(C)c1ccccc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222655408 ISNNCCCAXWETHN-UHFFFAOYSA-N 392.496 4.134 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccncc3)N21 222675598 ZGSPHXYXFCIADS-UIAACRFSSA-N 375.501 4.247 0 40 GIAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 222759022 TUTCODGJKMWKMQ-SFHVURJKSA-N 396.597 4.060 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 222900863 WTNHLRBLJCTWFL-LJQANCHMSA-N 379.460 4.081 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 222946890 XKKNWWXGSJHGEA-HSZRJFAPSA-N 394.559 4.220 0 40 GIAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2cc(F)ccc2OC)cc1C(C)C 223375373 BWSNFKJLNHYWNJ-AWEZNQCLSA-N 395.496 4.314 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1 223410478 RUGQFCYESKAUOI-RTWAWAEBSA-N 392.528 4.208 0 40 GIAB COc1ccc(/C=C/C(=O)NCCOc2ccccc2C(C)C)c(OC)c1OC 223748971 HVLIVARKZODDTF-ACCUITESSA-N 399.487 4.044 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCC2(c3ccccc3)CCOCC2)c1 223834239 HCVKTGRSTYYCLO-UHFFFAOYSA-N 383.557 4.401 0 40 GIAB Cc1cc(OCC(=O)NCCc2ccc(Cl)cc2)cc(C)c1Br 224243027 AWLIILZSDIOVNU-UHFFFAOYSA-N 396.712 4.457 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224815581 FDHYPHXBOSHWOO-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225121986 SZHYTLMKWPUKGR-GOSISDBHSA-N 384.501 4.496 0 40 GIAB CC(C)[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 225185261 ZDTQGVVEOHHMMS-OPAMFIHVSA-N 382.529 4.235 0 40 GIAB CCCc1ccc(OCCNS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 225196530 GNBQADYCAPYNHA-UHFFFAOYSA-N 399.512 4.158 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)C(C)C 225738282 QASVPLLUCZKXIY-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCSCC1)c1cc(Cl)ccc1Cl 245174508 YQDKVUZHUZGHHG-HNNXBMFYSA-N 385.316 4.106 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@H]2CN(C(=O)C3CCCC3)CCO2)n1 257247562 IZNBIYLMNGLTTN-HSZRJFAPSA-N 378.516 4.379 0 40 GIAB Cc1noc(C)c1-c1cnc(CC[C@@H]2CCCN2C(=O)c2cccc(F)c2)cn1 257297267 RGNVTSZXLVLWKB-IBGZPJMESA-N 394.450 4.125 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc(I)cc2F)cc1 408621347 LVLDAJOUCYXPOE-UHFFFAOYSA-N 399.203 4.470 0 40 GIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)N[C@H]3CCC(C)(C)C3)C2)cc1 549122369 HZKMRDVQDOYOCU-HKUYNNGSSA-N 386.540 4.117 0 40 GIAB O=C(NCC1(Cc2ccc(Br)cc2)CC1)c1cc(F)cc(F)c1 1532419618 AQLUALVRQHPGLV-UHFFFAOYSA-N 380.232 4.480 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-n2cccn2)cc1)Nc1ccc(Cl)c(Cl)c1 1888987898 FACCWBPLBYLYGY-QGZVFWFLSA-N 391.258 4.034 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)C(C)(C)Oc2ccc(F)cc2)c(Cl)c1 7295331 MPIBJFBZXJLLSG-UHFFFAOYSA-N 393.842 4.435 0 40 GIAB O=C(CCn1ccc2ccc(Br)cc21)Nc1nnc(C2CC2)s1 36354579 FHLXFENSDVPOEI-UHFFFAOYSA-N 391.294 4.162 0 40 GIAB COc1ccc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c1 40287779 DNAVUUQIMZQDKF-CQSZACIVSA-N 385.370 4.291 0 40 GIAB COc1cc(C(=O)Nc2ccc3nc(CC(C)C)[nH]c3c2)cc(OC)c1OC 36364831 BMCSXJYMMNBHDN-UHFFFAOYSA-N 383.448 4.040 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363822 ZJNGHUMWDROUTL-HNNXBMFYSA-N 397.862 4.418 0 40 GIAB CS(=O)(=O)[C@H](CCC(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1 1582513 RYPXKYJYIJRKHX-OAQYLSRUSA-N 380.465 4.099 0 40 GIAB CCOc1cccc(-c2nnc(SCc3c(F)cccc3Cl)n2N)c1 2394147 ZGGJHUDDJSBCOD-UHFFFAOYSA-N 378.860 4.142 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1 6120390 SEZYVGSTZCTDLF-UHFFFAOYSA-N 389.835 4.092 0 40 GIAB O=C(c1ccc(N2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 7504831 OXKCSIBVWUZNMI-JXMROGBWSA-N 389.543 4.148 0 40 GIAB Cc1cc(C)c2nc(Nc3nc(C)c(Cc4ccccc4)c(=O)[nH]3)nc(C)c2c1 10325343 FKAUJHLHKBHFFV-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB COc1ccc(OC)c(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1 9063280 BFSHQHOJCIENKG-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB C/C=C/c1ccc(OCC(=O)N(Cc2cccnc2)Cc2ccco2)c(OC)c1 32905896 DTPZFRGOQYQGSR-ZZXKWVIFSA-N 392.455 4.324 0 40 GIAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2 32945202 CQNUECMSITYHHG-BUBBNXEVSA-N 382.533 4.143 0 40 GIAB CCCCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(C)(C)C 27823511 CCDJUFMJMZTKHN-UHFFFAOYSA-N 376.522 4.037 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1cccs1 52683275 UQHVQNDEHADBAO-UHFFFAOYSA-N 380.517 4.498 0 40 GIAB O=C1CS[C@@H]2NC3=C(CCCC3=C3SCCS3)[C@@H](c3ccccc3)N12 102827847 RMCAMTCIVAOVLU-IEBWSBKVSA-N 388.583 4.320 0 40 GIAB CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2oc(C)cc2n1 20983212 MJRYUPAMTOYUFL-UHFFFAOYSA-N 385.489 4.263 0 40 GIAB CCCc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1 22746494 UCSYDBWLACJCHY-UHFFFAOYSA-N 375.457 4.353 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2)cc1C 59502193 SEPRBAWNYOEFMU-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(N4CCOCC4)cc3C)o2)cc1 46835058 QQJZYHYOCNWNTO-QGZVFWFLSA-N 378.476 4.363 0 40 GIAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1O 100902122 DTEURNFLCFXMBC-CNKRUPENSA-N 375.515 4.193 0 40 GIAB Cc1c(C(=O)NC(C)C)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274477 YSQJYPJVGDSYHL-UHFFFAOYSA-N 395.850 4.176 0 40 GIAB Cc1ccccc1-c1ccc(N2CCC(C(=O)NCc3cccs3)CC2)nn1 23143309 CBCYRAOMSOYJPP-UHFFFAOYSA-N 392.528 4.046 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20461697 LVWDELXTKUJGIT-KRWDZBQOSA-N 386.923 4.327 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 1410967 AFODKEMEDCETPS-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCCCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(CC)cc2=O)cc1 57527374 OYRLJZOMARVTGJ-UHFFFAOYSA-N 389.499 4.454 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 57756097 BZTSCSLRKRNSQE-UHFFFAOYSA-N 395.480 4.312 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(Cl)c1 3247926 CGBSYOVIOCRADS-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)NCc1ccc(CN2CCCCCC2)cc1 58030422 GRYPAXTWVPTZRG-UHFFFAOYSA-N 394.515 4.040 0 40 GIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3)[C@@H]21 2292328 LJZQPEUGCZRGBA-OAQYLSRUSA-N 386.407 4.023 0 40 GIAB COc1ccc2c(c1)c([C@H](O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C 2294048 ZCXJDVQGWDEQDD-XMMPIXPASA-N 392.543 4.483 0 40 GIAB CC(C)Cc1noc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)n1 12647985 GEDIFRQSADEPAI-UHFFFAOYSA-N 391.806 4.275 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)NCc1cccc(NC(=O)C2CC2)c1 12752073 LABJASQRHZWNRG-UHFFFAOYSA-N 391.393 4.053 0 40 GIAB CC[C@H](C)NC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12 13627523 UAGVTACHEBJZRY-NSHDSACASA-N 398.488 4.373 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCC(=O)c1ccccc1 8009666 SAMRUMNTACRGAE-UHFFFAOYSA-N 375.472 4.111 0 40 GIAB Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1 4295288 OPAGGJQWNIEXLG-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 6146896 USWFFSJRUGLWFO-UHFFFAOYSA-N 398.937 4.265 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc2ccccc2c1 28189276 JKOMOCZBAOERTC-UHFFFAOYSA-N 399.497 4.162 0 40 GIAB CCCOc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1OCCC 6623222 SOZMOJWUVITXCN-UHFFFAOYSA-N 385.432 4.343 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 6790519 IFSNJMRDKPTMKK-UHFFFAOYSA-N 399.472 4.047 0 40 GIAB Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2nc3ccccc3n2C)n1 4869582 PTKDHLQAKWUFML-UHFFFAOYSA-N 389.850 4.408 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc(F)c(F)cc1Cl 6831915 QEJUOMIFVOIJAE-UHFFFAOYSA-N 387.213 4.361 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc2c1OCO2 15110047 ZLMXAJDUXIWRDU-CYBMUJFWSA-N 395.440 4.098 0 40 GIAB CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C 5933196 IJYFUFMFHILFTE-UHFFFAOYSA-N 393.487 4.357 0 40 GIAB COc1ccc(-c2noc(Cc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1 67246070 ITAGJCYUWGXESL-UHFFFAOYSA-N 393.424 4.188 0 40 GIAB O=C(c1ccccc1Br)N1CCC(N2CCc3ccccc3C2)CC1 408610705 RPLDNIJVPXLEQH-UHFFFAOYSA-N 399.332 4.112 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc(OC(C)C)cc1 8570351 RHWQKSWPMMETCK-UHFFFAOYSA-N 379.460 4.495 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)CC2CCCC2)c1 8924142 FFLROSOFQGFDRH-UHFFFAOYSA-N 396.553 4.023 0 40 GIAB Cc1ccnc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)c1 9306472 XFZYKAZHLYCUDN-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3cccnc3)C3CCCCC3)c(=O)[nH]c2c1 9424032 FWULAXVXBBVHJD-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB COc1cccc(C(=O)Sc2nnc(-c3ccc(Br)cc3)o2)c1 408691860 UTUVZFCZERTPKO-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB O=C1CCCN1c1cccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3o2)c1 84600284 FILJXRQRXOLMEW-LJQANCHMSA-N 389.455 4.322 0 40 GIAB COc1cc(CN[C@@H](C)[C@@H](OC)c2ccccc2F)cc(OC)c1OC(F)F 95463788 VNAKQHFGCLTCFN-KPZWWZAWSA-N 399.409 4.310 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(-c3ccccc3Cl)nn2)C1 98211200 ZMJVMGXIEUJHTQ-AWEZNQCLSA-N 388.899 4.291 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20739158 LIEBXQTYIIIPFL-LJQANCHMSA-N 399.237 4.409 0 40 GIAB O=C(CSCc1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1 27762653 RUPZHSIGTBCRFI-UHFFFAOYSA-N 376.909 4.049 0 40 GIAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccc(Cl)cc1 408952123 VLWXJQAQPFXIQS-UHFFFAOYSA-N 386.810 4.349 0 40 GIAB CCOCCCNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O 30819238 DDAKFTSMTDTLSX-UHFFFAOYSA-N 399.487 4.248 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)c2cccc(CS(C)(=O)=O)c2)C(C)C)cc1 36660041 JQCDJISAGMLLNY-OAQYLSRUSA-N 387.545 4.482 0 40 GIAB CCOc1ccccc1-c1nnc(SCc2cccc(C(=O)O)c2)n1CC 408527007 IXPQYQKNDVFGIX-UHFFFAOYSA-N 383.473 4.354 0 40 GIAB CC(C)(c1noc([C@]23[C@H]4C(=O)[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]3[C@H]64)n1)c1cccc2ccccc12 556353124 KRBQMUPSQLZSOA-LRJOSKHXSA-N 382.463 4.127 0 40 GIAB CC(=O)c1cccc(NC(=O)Nc2nc(SCC(=O)C(C)(C)C)ns2)c1 35313208 BFNMUQBDRXZJJX-UHFFFAOYSA-N 392.506 4.092 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 38756023 AAEXVUITIDESHR-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1ccc(CC)cc1 32611861 DWKGRGNPKIABLX-UHFFFAOYSA-N 396.516 4.479 0 40 GIAB CCOC(=O)c1ccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)nc1C 32809619 SZWTVXIYJPUGOM-UHFFFAOYSA-N 381.457 4.251 0 40 GIAB Cn1cc(CN2CCC[C@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)cn1 72349989 YBNHBYYVIIZBEF-IBGZPJMESA-N 380.923 4.439 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](O)c2cccc3ccccc23)c1C 70636145 NBABDNQNDRVOSW-OAQYLSRUSA-N 383.513 4.085 0 40 GIAB COc1ccccc1[C@@H](c1sc2nc(C)nn2c1O)N(C)Cc1ccccc1 36066070 MBJLUUSOPLWCBO-SFHVURJKSA-N 394.500 4.035 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@H]2CCCCN2C(=O)CCc2ccccc2)n1 72376901 VHNRDVKGGLIJFP-OAQYLSRUSA-N 386.499 4.412 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(=O)c3c(C)cc(C)cc3[nH]2)cc1 33063726 AOQKPHCRCLVLAU-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB O=C(Cc1cccc(Br)c1)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1 72085112 RZRXZMYXEURCHM-UHFFFAOYSA-N 397.276 4.293 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1cn(-c2cccc(Br)c2)nn1 40073446 BMXTUOAHMJFZTB-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB COc1ccccc1NC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1 49170992 ZMWXDEXZDDDFOO-INIZCTEOSA-N 378.432 4.075 0 40 GIAB biogenic,in-vitro CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 223745877 VJYASTFSHXQLHK-UHFFFAOYSA-N 389.517 4.010 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1Cl 222936268 GNWAKQHXPAYWCL-ZDUSSCGKSA-N 379.909 4.267 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1Cl 224793716 LHZVVYRQARAKOO-UHFFFAOYSA-N 387.863 4.413 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](Cc3nc(-c4ccccc4F)no3)C2)c(C)o1 220692285 QFUDXMJAVWZKRF-OAHLLOKOSA-N 383.423 4.180 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1OC 224179128 SAWVFAAHOJSOPG-UHFFFAOYSA-N 383.473 4.102 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224167884 RQISMNIVTNJSFA-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220351414 ZXTNKNZSDUBQME-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB C[C@@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cc1 43456028 USHCVBCRNDEILH-SNVBAGLBSA-N 395.228 4.242 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCCN2CCc3ccccc32)c1 224668833 FRYKPOGEZBQJOF-LJQANCHMSA-N 380.532 4.455 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875451 MFKZOBRHAWUSTA-OAQYLSRUSA-N 384.495 4.285 0 40 GIAB O=S(=O)(Nc1cccc(F)c1)c1cc(Br)cc(C(F)(F)F)c1 98072699 IZNRGPXLIMXFSY-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1nnc(C2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)o1 257291177 QFZIMNISYLNCBG-UHFFFAOYSA-N 377.444 4.123 0 40 GIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4scnc4C)C3)o2)cc1 257270943 MWGPCANVMGGMJH-MRXNPFEDSA-N 397.500 4.059 0 40 GIAB O=C(O)CN(Cc1c(F)cccc1Cl)C1CCN(c2ccccc2F)CC1 257330100 XMUXLMLWMOIKCI-UHFFFAOYSA-N 394.849 4.174 0 40 GIAB COc1ccc2nc(CN3CC[C@H](c4nc(-c5ccccc5)no4)C3)ccc2c1 257217256 CYFKEIMREGELDZ-SFHVURJKSA-N 386.455 4.283 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H](c3ccc(-c4c(C)noc4C)cn3)C2)c1 257282591 OUKINBNCERZCGL-LJQANCHMSA-N 391.471 4.382 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3Cc3cccnc3)N21 260772059 MGGQBKSGUYMUQF-UIFIKXQLSA-N 389.528 4.306 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3Cc3ccccn3)N21 260778218 RJUSZUDLJUIPMG-UIFIKXQLSA-N 389.528 4.306 0 40 GIAB CCOc1cccc([C@H]2C[C@H]2NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1 606422268 JCMSPBSJNYJFMC-RTBURBONSA-N 378.428 4.035 0 40 GIAB Fc1ccc2nc(N3CCO[C@H](c4cccc(OC(F)(F)F)c4)C3)oc2c1 1186633835 XBBDOAFYZTZFQA-INIZCTEOSA-N 382.313 4.443 0 40 GIAB O=C(c1ccc(O)cc1)N1CCC[C@]2(CCCN2Cc2cccc(F)c2)CC1 585100555 NHNBLCAPIJHUMT-QHCPKHFHSA-N 382.479 4.192 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1Cl 97134620 JBDOQNYEEFBWPM-UHFFFAOYSA-N 399.834 4.166 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@@H](c1ccsc1)n1nc(C)cc1C 888107230 VIRDMHBJVODTLZ-SFHVURJKSA-N 384.505 4.371 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 5184632 SKPOUQOLMGKQQQ-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1oc2ncn3nc([C@@H](NC(=O)[C@H](C)c4ccccc4)C(C)C)nc3c2c1C 12236128 VEZJQMNNPSBMEP-KDOFPFPSSA-N 391.475 4.104 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(SC(F)(F)F)cc1 12551373 VPJDVTBSPYOTLH-UHFFFAOYSA-N 382.407 4.387 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1 13709143 NILNVOJYKSKRQF-QGZVFWFLSA-N 378.447 4.095 0 40 GIAB Cc1ccc2c(CC(=O)N3CCC[C@@H]3c3nnc(-c4ccccn4)o3)coc2c1 19221620 GGGIZANNZQBKJC-GOSISDBHSA-N 388.427 4.092 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1cc(-c2ccncc2)c2cnccc2n1 19459526 CPWJXZZNOJBFQD-OAHLLOKOSA-N 384.439 4.191 0 40 GIAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)CC)C1 19498664 PDYWQXTVWKSDRF-DEOSSOPVSA-N 378.516 4.051 0 40 GIAB CCc1nn(C)c(C(=O)N[C@H](Cc2ccsc2)c2nc(C)c(C)s2)c1C 19521050 PZECVRYEFSCJRO-MRXNPFEDSA-N 388.562 4.140 0 40 GIAB COc1cc(CNc2ncc(-c3ccncc3)c([C@@H]3CCCO3)n2)cc(OC)c1 19595155 ZZNIYYWOUYGCRZ-FQEVSTJZSA-N 392.459 4.019 0 40 GIAB COc1ccc([C@H](NC(=O)C2(c3cccc(C)c3)CCOCC2)C2CC2)cc1 19662525 PNRUADLSUOLXRN-JOCHJYFZSA-N 379.500 4.319 0 40 GIAB CCn1ncc(CN2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccccc2)c1C 19690130 LLJIJJHVUKLRSL-NRFANRHFSA-N 390.535 4.072 0 40 GIAB CC[C@H](NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1)c1c(C)nn(C)c1C 623678654 UOLAKQQKCXELHS-LPHOPBHVSA-N 390.478 4.355 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCN(c2nc3c(F)cccc3s2)CC1 4583505 PUIMCRSMKRYJOK-UHFFFAOYSA-N 398.488 4.008 0 40 GIAB COc1ccc(C(=O)Nc2nc3c(OC)ccc(Cl)c3s2)cc1OC 5256583 FYKGCYSPBBYULP-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB O=c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c2ccccc2[nH]1 9435263 YCARRTZENDHIJK-UHFFFAOYSA-N 387.468 4.116 0 40 GIAB COc1ccccc1C1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 16969841 MPEREYNMSBHNKX-UHFFFAOYSA-N 393.405 4.192 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1c(F)cccc1F 38501035 LSTQELNFZJHSSE-UHFFFAOYSA-N 389.377 4.008 0 40 GIAB O=C(Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1)NCC(F)(F)F 225619961 VTUXDQKIDLEDQP-UHFFFAOYSA-N 392.402 4.375 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCC(c3nc(-c4cccs4)no3)CC2)c1 49403514 BNENOXCZWTXYOW-UHFFFAOYSA-N 396.516 4.233 0 40 GIAB COc1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C)ccc1Br 8132481 APJZNKGHJCQVOG-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)c(C)c1 687652 NYAGNKUBNRQLDP-INIZCTEOSA-N 396.516 4.303 0 40 GIAB Cc1csc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)n1 877252 GHIPOQAHLIIQIX-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1cccc(Br)c1 988035 AIMLVIKAEMSLGB-UHFFFAOYSA-N 383.245 4.377 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1 1364709 HSAVVXOYIZCAKW-UHFFFAOYSA-N 379.441 4.463 0 40 GIAB CCC[C@H]1C[C@](C)(c2csc(NC(=O)c3ccc(OCC)cc3)n2)OC1=O 1430211 UCJFHUUHJUCDHK-VBKZILBWSA-N 388.489 4.373 0 40 GIAB CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3ccccc3C)oc2c1 1517295 QPPRXLUKCFHJEI-BZZOAKBMSA-N 391.471 4.096 0 40 GIAB O=C1C2(CCCC13COC1(CCCCC1)OC3)COC1(CCCCC1)OC2 1711204 MVYYQEWZTXFIOI-UHFFFAOYSA-N 378.509 4.127 0 40 GIAB CCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3OCC)c(C)oc2c1 2106512 JGOFLRDETQVSLV-UHFFFAOYSA-N 398.411 4.234 0 40 GIAB biogenic O=C(Nc1ccc(I)cc1)OCCCc1ccccc1 3090193 MDHCHELIPCKPEJ-UHFFFAOYSA-N 381.213 4.473 0 40 GIAB CC(=O)O[C@]1(c2ccccc2)COc2ccccc2O[C@@H]1C(=O)c1ccccc1 3121614 CFUQGASRIRRBQS-RPWUZVMVSA-N 388.419 4.168 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1c(Cl)cccc1Cl 3216308 ISYWBIZHDSFKEA-GFCCVEGCSA-N 378.255 4.057 0 40 GIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCC1=CCCCC1 3519421 UJAVKELRVFZINQ-UHFFFAOYSA-N 382.533 4.244 0 40 GIAB CCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1 4240976 VIORLKRARAFJLL-UHFFFAOYSA-N 393.563 4.015 0 40 GIAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN2CCC(C)CC2)cc1 4550972 CMSBKXMDDVDAFE-OAQYLSRUSA-N 378.516 4.410 0 40 GIAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)c1 4585847 HXKSUDIZNBBHTK-UHFFFAOYSA-N 388.514 4.466 0 40 GIAB O=C(O)C[C@H](NC(=O)c1cccs1)c1ccc(OCc2ccccc2)cc1 4593529 LPWPCLVUJOVSSU-SFHVURJKSA-N 381.453 4.273 0 40 GIAB Cc1cc(OC(=O)[C@]2(C)CC2(Br)Br)ccc1Cl 4740701 CEHDQTMVBOFKQK-NSHDSACASA-N 382.479 4.450 0 40 GIAB Cc1cc(C)n2c(Sc3ncnc4sc5c(c34)CCCCC5)nnc2n1 5937561 VFLUECLDIZRMFR-UHFFFAOYSA-N 382.518 4.166 0 40 GIAB CCOCc1c(O)ccc2c(=O)c(Oc3ccccc3)c(C(=O)OCC)oc12 6350710 CTYIVPAHEANKCE-UHFFFAOYSA-N 384.384 4.004 0 40 GIAB biogenic O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1c(Cl)cccc1Cl 6578514 DUQKMSKWPMABOS-UHFFFAOYSA-N 394.254 4.043 0 40 GIAB FC(F)(F)c1nc(N2CCCCC2)c2cnn(-c3cccc(Cl)c3)c2n1 6604340 ZZVBAPMYPJPLEA-UHFFFAOYSA-N 381.789 4.478 0 40 GIAB CCN1CCc2c(sc3c2C(=O)N[C@H](c2cccc(Cl)c2Cl)N3)C1 6843186 HCUXDHFLLAEOKA-HNNXBMFYSA-N 382.316 4.287 0 40 GIAB COc1ccc([C@H](NC(=O)c2cncc(Br)c2)c2ccccc2)cc1 7987013 PWORHDGIEYNTMK-LJQANCHMSA-N 397.272 4.372 0 40 GIAB O[C@@H]1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1 8149502 WFULNJDYZLNSRF-MRXNPFEDSA-N 388.496 4.381 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(C)c1 8207719 CRZMAJXQHNKFMH-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8280667 YXKXYBZNRDAZGP-HXUWFJFHSA-N 389.455 4.215 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2c(C)cc(C)cc2C)cc1 8917201 FARDQUWRZZEYTC-UHFFFAOYSA-N 381.432 4.078 0 40 GIAB CCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nn12 9190258 KKACBQZLWQSSQP-UHFFFAOYSA-N 383.864 4.321 0 40 GIAB CC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1C)C(=O)N1CC=C(c2ccccc2)CC1 9195426 AZRDPBRXTWNHNZ-COPCDDAFSA-N 382.548 4.269 0 40 GIAB COc1cccc2c1N(C(=O)CSc1nnc(C)s1)C(C)(C)C=C2C 9938245 OTYXPJGNRBXMDE-UHFFFAOYSA-N 375.519 4.176 0 40 GIAB Cc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10359836 UNGMDQHCABMHLQ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(C)c1 11140997 DKXKYDDPCOCWGH-UHFFFAOYSA-N 386.879 4.410 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N(C)C)cc1 11482238 LCWHQEYOFNGFLB-GFCCVEGCSA-N 395.286 4.172 0 40 GIAB CC(C)C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1 12182579 BLPAJGAQEPWGKQ-GOEBONIOSA-N 386.462 4.189 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)cc1OC 12188045 OYWUYVBSJUOOTH-FQEVSTJZSA-N 390.483 4.201 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)ccc21 12562159 VQTPZXCJZXNHNE-OAHLLOKOSA-N 379.504 4.332 0 40 GIAB CCOC(=O)c1c(C)[nH]c([C@@](O)(c2nc3ccccc3s2)C(F)(F)F)c1C 12680650 JZUIJUBOCOZHQL-QGZVFWFLSA-N 398.406 4.216 0 40 GIAB O=C(Nc1ccnn1Cc1cccc(Cl)c1)c1ccc(OC(F)F)cc1 12807513 VIWVQFXZTNRTRW-UHFFFAOYSA-N 377.778 4.439 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3cccnc3Sc3ccccc3)cc2NC1=O 12903681 RDSMBIOBXZNFON-ZDUSSCGKSA-N 391.452 4.205 0 40 GIAB COc1cccc(-c2nc(C(=O)NC[C@H](C)c3ccccc3)cs2)c1OC 13020437 IHNQTCKCIAXQRT-AWEZNQCLSA-N 382.485 4.361 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccc(C)cc2C)[C@@H](c2ccco2)C1=O 15412942 MLSGEXISGBTQET-QFIPXVFZSA-N 390.439 4.026 0 40 GIAB COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)c2ccccn2)cc1 15833123 NUJCGSHRERUBCZ-UHFFFAOYSA-N 386.407 4.044 0 40 GIAB NC(=O)c1ccc(COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1 16804726 SRTDGJKVJNHGAM-UHFFFAOYSA-N 394.041 4.151 0 40 GIAB CCCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 17078111 OWCJKOQPSARDIR-SFHVURJKSA-N 382.485 4.158 0 40 GIAB Cc1sc2ncnc(SCC(=O)NCCc3c[nH]c4ccccc34)c2c1C 17295446 NSTBNXFJSYMRAS-UHFFFAOYSA-N 396.541 4.240 0 40 GIAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2CC(=O)Nc3ccccc32)n1 19240122 NQSWCOPQYQKOEG-WBVHZDCISA-N 397.525 4.039 0 40 GIAB C[C@@H](Cn1cnc2ccccc21)C(=O)NCCc1nc(-c2ccccc2)cs1 19457762 PEIVFXGNJXCWBQ-INIZCTEOSA-N 390.512 4.155 0 40 GIAB CCOCc1ccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C)cc1 19531300 JIMJGNDUZACTGD-DNVJHFABSA-N 396.506 4.065 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)C2CC2)C1 19578717 SRITWDNIHRKAME-RUZDIDTESA-N 390.527 4.003 0 40 GIAB O=C(CSCc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1 20460505 YJBOUFUPDOQYQQ-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCCC[C@H]1CCN1CCCCC1 20868977 DMCYYQGXWXLINC-SFHVURJKSA-N 379.342 4.320 0 40 GIAB O=C(c1ccc(Cn2cncn2)cc1)N(Cc1ccc(F)cc1)C1CCCCC1 21896745 NERCTICXRUTKAO-UHFFFAOYSA-N 392.478 4.441 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1c[nH]c(=S)n1-c1ccccc1 23740549 MHNGNLKNWXQAPS-IBGZPJMESA-N 392.528 4.102 0 40 GIAB Cc1ccc([C@@H](NC(=O)CCCNC(=O)C(C)(C)C)c2ccccc2)cc1C 25282301 JFEHRLJLKJOCFX-QFIPXVFZSA-N 380.532 4.452 0 40 GIAB O=C(CCSCc1csc(-c2ccco2)n1)Nc1ccc2c(c1)OCO2 27193852 BFIGZWVMOIAWBJ-UHFFFAOYSA-N 388.470 4.394 0 40 GIAB Cc1ccc2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c2c1 27976993 BOHCNUZQPHVRDG-UHFFFAOYSA-N 376.485 4.288 0 40 GIAB Cc1nn(Cc2ccc(C(=O)Nc3nc4ccccc4n3C)cc2)c(C)c1Cl 28236367 NFFWYGXIALCTMI-UHFFFAOYSA-N 393.878 4.341 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Nc1cccc(NS(C)(=O)=O)c1 30026839 BXKMUAYTGIPZBF-LSDHHAIUSA-N 389.521 4.011 0 40 GIAB O=C(NCc1ccc(Cn2ccnc2)cc1)c1cccc2c3c([nH]c12)CCCC3 30216660 YVJBGAVECLBXRV-UHFFFAOYSA-N 384.483 4.222 0 40 GIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C[C@H]1COc2ccccc2O1 31174031 AIBLRAGWWCOTQL-INIZCTEOSA-N 385.851 4.052 0 40 GIAB O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCC(c2ccccc2)CC1 32745934 XEJSUXDVJSTCBS-UHFFFAOYSA-N 378.501 4.117 0 40 GIAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4C)c3)nc2c1 33268613 HDHMSIVDOWPBDM-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2C)c1[C@H]1C(=O)Nc2ccc(F)cc21 36357879 WAXMBJUBIVQSOB-SFHVURJKSA-N 378.403 4.308 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@@H](C)Cc2ccccc2Cl)CC1 40112136 IBZHAKGWQWKNKR-KRWDZBQOSA-N 398.934 4.248 0 40 GIAB COc1ccc(-c2csc(NC(=O)COC3CCCCC3)n2)cc1OC 40140368 FEMOFYOKLHVHFS-UHFFFAOYSA-N 376.478 4.115 0 40 GIAB CSc1cc(C(=O)CSc2ncnc3ccsc23)ccc1NC(C)=O 43242488 OJZWTAHAFUAMTF-UHFFFAOYSA-N 389.527 4.347 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCCNC(=O)c2ccc(F)cc2Br)C1 47038839 ZPLDQKVJUNEGDE-KBPBESRZSA-N 385.321 4.076 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)oc1ccccc12 48265287 CWPBVWQTNPVHPV-UHFFFAOYSA-N 386.329 4.405 0 40 GIAB CSc1ncc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)n1-c1ccccc1 57830217 XNCPZISANRCFIC-UHFFFAOYSA-N 391.452 4.261 0 40 GIAB Cc1ccc(OCCCCNC(=O)/C=C/c2ccc(-n3ccnc3)cc2)cc1 61970646 NFOOPNFJQIBSDT-MDWZMJQESA-N 375.472 4.169 0 40 GIAB Cc1c(C(=O)N2CCC[C@@H]2CN2C[C@@H](C)O[C@H](C)C2)oc2ccc(Cl)cc12 70006928 GVAKWTORFOZYAV-CKEIUWERSA-N 390.911 4.108 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349752 UIFLOACTPGYONE-INIZCTEOSA-N 380.879 4.453 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)N[C@H](c3ccc(F)cc3)[C@@H]3CCCO3)sc2n1 89567515 IBMVXHKUZIYILV-FUHWJXTLSA-N 399.491 4.406 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1 95377692 RLELAGPRRIHMDK-AWEZNQCLSA-N 379.287 4.015 0 40 GIAB O=C(Nc1csc(-c2ccccn2)n1)c1cc(F)ccc1Br 95467370 UXSGEDYFZMSNET-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB O=C(CCc1ccccc1F)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 96103662 OSUPOSVSIOXNLN-SFHVURJKSA-N 396.462 4.174 0 40 GIAB CO[C@](C)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccccc1F 96123551 JDCODNNHWUQHBG-LJQANCHMSA-N 383.385 4.455 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](O)C2 101885604 UOFKHCXOCUOSKA-RBDMOPTHSA-N 397.625 4.471 0 40 GIAB COc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(F)cc23)cc1Cl 102733788 LPTBDLVCGNEHJF-KBXCAEBGSA-N 378.856 4.422 0 40 GIAB Cc1cc(N)ccc1NC(=O)c1cc(I)ccc1Cl 160667049 AKRKROBLIHCFHQ-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1cc(C)cc(C)c1C)CC(C)(C)O2 218969451 BEUNHAPPLKDNHY-IBGZPJMESA-N 383.488 4.418 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 222977587 LOOGRFMRBWBEEX-HXUWFJFHSA-N 380.532 4.261 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 223003136 YOYADFGVBRGIKY-HXUWFJFHSA-N 393.487 4.478 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@H](C)COc1ccc(OC)cc1 223026169 GHJZNFZSJPTLIQ-FOIQADDNSA-N 391.895 4.398 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)CCC[C@@H](C)C1 225714818 NOOYQPZFNVJIFF-XXBNENTESA-N 388.552 4.475 0 40 GIAB Cc1noc(C)c1-c1cnc(CC[C@H]2CCCN2C(=O)c2ccc(F)cc2)cn1 257255481 KHQQPSHTESIQHG-LJQANCHMSA-N 394.450 4.125 0 40 GIAB Cc1nc([C@H]2CCCN(CC3CC3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257260168 LBPKZOKPJXOKEJ-SFHVURJKSA-N 396.510 4.003 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C 257296007 RAUUXGZCDOLNMC-XWQURZDVSA-N 395.572 4.130 0 40 GIAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(O)c(Br)c2)S1 260753113 BIWQGFPRHSJLBX-UHNFBRDESA-N 390.306 4.139 0 40 GIAB CC(C)C(=O)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 408621696 NHUHWHRPORDRLY-UHFFFAOYSA-N 389.484 4.043 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)cc3C)C(=O)[C@H]2C1 408685047 PZNBXIXKWIBDMB-MJGOQNOKSA-N 388.467 4.401 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 408711395 RIZSSNVSAADXID-XGHQBKJUSA-N 398.528 4.023 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O 409235163 BFSHJOQQVPIRRR-BJMVGYQFSA-N 376.659 4.254 0 40 GIAB COc1ccccc1-c1noc(C2CCN(Cc3ncccc3Cl)CC2)n1 528479929 YHUAQUHSQYRVIR-UHFFFAOYSA-N 384.867 4.173 0 40 GIAB O=S(=O)(Cc1ccc(F)cc1)NCCc1ccc(-c2ccsc2)s1 575612514 ATUIRDGWWFFEEN-UHFFFAOYSA-N 381.519 4.278 0 40 GIAB O=C(C[C@@H](n1cccn1)C(F)(F)F)N1CCOc2cc(Cl)c(Cl)cc21 622859168 MTWFTJUSGKMDRR-CYBMUJFWSA-N 394.180 4.109 0 40 GIAB COc1cccc(CN(Cc2cccc(O)c2)[C@H]2CC[C@H](O)CC2)c1Cl 660825009 FERRDWCKBSYKEM-IYARVYRRSA-N 375.896 4.360 0 40 GIAB O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCC[C@H](Oc2ccccc2)C1 672894871 PCEMPFHOQSPLLJ-KRWDZBQOSA-N 399.397 4.358 0 40 GIAB Cc1cccc(N2C[C@H](c3nc([C@@H]4CCc5ccccc5C4)no3)CC2=O)c1C 680770158 PKMHSBOBVMZVLA-WOJBJXKFSA-N 387.483 4.479 0 40 GIAB CCN(Cc1ccccc1)c1ccc(C(=O)N(C)Cc2cccc(O)n2)cc1 1558514127 JCTRQAVYGIFWBO-UHFFFAOYSA-N 375.472 4.086 0 40 GIAB Cc1ccc2nc(CN3CCC(Cc4ccccc4Cl)CC3)cc(=O)n2c1 1560075880 PJRAOFKZKJSERW-UHFFFAOYSA-N 381.907 4.111 0 40 GIAB CCN(C(C)=O)[C@@H]1CCO[C@H](c2ccc(CN(C)Cc3ccccc3)cc2)C1 1848352520 SEESMWFQLHSSAQ-RPWUZVMVSA-N 380.532 4.407 0 40 GIAB O=C(Cc1ccc(-n2cccc2)cc1)N(Cc1cccc(F)c1)C[C@@H]1CCCO1 58439974 MFYFURMNPLMDQO-QHCPKHFHSA-N 392.474 4.367 0 40 GIAB Cc1[nH]c2nc(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1 100133790 YXXLFNJTCSTBDX-UHFFFAOYSA-N 396.903 4.263 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)c2nc(-c3ccc(C)c(F)c3)no2)c1C 58572965 ZTRWEVSXTCDFSQ-ZDUSSCGKSA-N 385.395 4.250 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)ccc1O 40312447 FPHAQLUEDSLZSC-AWEZNQCLSA-N 378.384 4.013 0 40 GIAB biogenic O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1 842924 OLDRQSUONTVPAV-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB CCCCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1 2194622 YRCJWBJQRPLTAK-UHFFFAOYSA-N 380.235 4.292 0 40 GIAB CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccccc1OC 2976716 XWCKMJYNUVNDHK-GOSISDBHSA-N 399.487 4.017 0 40 GIAB COc1ccc2c(COC(=O)Cc3ccc(C(F)(F)F)cc3)cc(=O)oc2c1 11068938 VELIGTHNMXWJJZ-UHFFFAOYSA-N 392.329 4.106 0 40 GIAB Cc1nn(-c2ccccc2)cc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21 101091098 FCUOACZLFYZGMV-FQEVSTJZSA-N 388.862 4.482 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 6293835 LXWNQLNHFQQQEV-UHFFFAOYSA-N 380.897 4.397 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1ccccc1)c1c(C)c(C)cc(C)c1C 6382257 ZTRLSOGNKWBEGF-XMMPIXPASA-N 383.532 4.041 0 40 GIAB CCCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)C(C(=O)OC)=C1C 6654698 BHEUWITZHUKYLW-HKWRFOASSA-N 391.467 4.348 0 40 GIAB CC(C)c1ccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)cc1 7698954 OWXIXQOBXHYSGQ-UHFFFAOYSA-N 390.277 4.297 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc(F)c(F)c2)cc1 20738327 RFUHPBDGYZRQMI-KRWDZBQOSA-N 398.369 4.008 0 40 GIAB O=C(C[C@@H]1C=CCC1)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 20895628 MKQQKCMMYQJPKY-CQSZACIVSA-N 390.892 4.436 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4C[C@H]3C)n2)cc1 8201538 USENTYGWYBECOD-CQSZACIVSA-N 378.501 4.104 0 40 GIAB COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2ccccc2)cc1 2621637 QYXVCMGDKORIPK-UHFFFAOYSA-N 390.468 4.246 0 40 GIAB aggregator Cc1ccc(C(=O)NC(Nc2ncc(C)s2)(C(F)(F)F)C(F)(F)F)cc1 978347 WDNDTXBUNCGZMK-UHFFFAOYSA-N 397.344 4.423 0 40 GIAB Cn1nnc2cc(C(=O)Nc3ccc(NCc4ccccc4)c(Cl)c3)ccc21 104871082 IOYZCODBQKEPPL-UHFFFAOYSA-N 391.862 4.486 0 40 GIAB COc1cccc(CN(Cc2ccco2)[C@H](c2nnnn2C(C)(C)C)C(C)C)c1 57614198 UXNXJUGKJHEUCT-FQEVSTJZSA-N 397.523 4.429 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)Cn1ncsc1=S 24442671 SBWSBAQAJNDHEZ-UHFFFAOYSA-N 393.969 4.279 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 100463842 UKZSOETWJXMJFB-IAGOWNOFSA-N 391.393 4.147 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)c3ccc(C)cc3C)CC2)cc1OC 24451807 MNCPVGGNZBWXKL-UHFFFAOYSA-N 381.472 4.056 0 40 GIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1ccc(F)c(Cl)c1 55745983 WXENHJRCRQYDGW-MNOVXSKESA-N 383.250 4.128 0 40 GIAB C[C@@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@@H]1C[C@H]2CC[C@H]1C2 107324368 GRWVUSUUZHVVQP-UHXUPSOCSA-N 394.302 4.256 0 40 GIAB Cc1c(NC(=O)Cc2ccc(OC(F)F)cc2)cccc1C(=O)N1CCCC1 62582615 OJJAVLIHKCCEGD-UHFFFAOYSA-N 388.414 4.014 0 40 GIAB Cc1nn(C)c(C)c1Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 3128504 DKOKNMYOLFZJIS-UHFFFAOYSA-N 390.892 4.049 0 40 GIAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)cc1C 10141193 NIYZBIGKRHSXLV-UHFFFAOYSA-N 376.459 4.105 0 40 GIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCCC(C)C)nnc12 10144842 PTWJXBSFUHVWSK-UHFFFAOYSA-N 378.501 4.480 0 40 GIAB CCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)c(OC)c1 408628390 SGLBWORVHNTVLE-UHFFFAOYSA-N 391.518 4.012 0 40 GIAB C[C@H]1CCCN(Cc2csc(NC(=O)c3c[nH]nc3-c3ccc(F)cc3)n2)C1 10376421 SAYJLNBWYJFENK-ZDUSSCGKSA-N 399.495 4.157 0 40 GIAB CC(C)N(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)c1ccccc1 3260224 IVMFZEHZKUDQJN-UHFFFAOYSA-N 381.259 4.174 0 40 GIAB O=C(COc1nncc2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 3353082 YRUOIEKKIGHPGG-UHFFFAOYSA-N 381.741 4.320 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)c(C)c1 12913939 SBYDSSCODHNSPB-SFHVURJKSA-N 378.453 4.147 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1 16173775 OCIDBLIPTPQBEF-UHFFFAOYSA-N 398.459 4.291 0 40 GIAB Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1Cl 4089111 NEHMXQVNXDWZFG-UHFFFAOYSA-N 389.164 4.052 0 40 GIAB CSc1ccc([C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 20029867 VHNKILFRTJNXMX-LLVKDONJSA-N 386.336 4.211 0 40 GIAB Cc1nc(S[C@H](C)C(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3 5212800 GWTKQIOHKXLZSH-LLVKDONJSA-N 387.530 4.269 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1ccccc1 6842988 FYBGPMMIMFTERV-QGZVFWFLSA-N 378.457 4.140 0 40 GIAB Cc1cccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 67258309 BBDWMLQHROWKGZ-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB Cc1cccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)n1 8844305 FGBPDDMOTXTSDZ-UHFFFAOYSA-N 382.423 4.472 0 40 GIAB COc1ccccc1C(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)(C)C 9281402 RQPITZYLGZRSOY-UHFFFAOYSA-N 378.472 4.286 0 40 GIAB CC(C)c1csc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)n1 29776136 PKOOLYPDLBTQQO-UHFFFAOYSA-N 398.488 4.081 0 40 GIAB Cc1ccccc1-n1ncc(C(=O)Oc2cccnc2Br)c1C1CC1 84247781 GRKHXGPDTTYKSR-UHFFFAOYSA-N 398.260 4.435 0 40 GIAB CC(=O)c1cn(CCC(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc12 72324765 QUFNZQCJVZAAMP-UHFFFAOYSA-N 385.467 4.300 0 40 GIAB biogenic COc1ccc(OCCC(=O)OCc2csc(-c3ccsc3)n2)cc1 28069437 ODMGFASRFZSFIJ-UHFFFAOYSA-N 375.471 4.393 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)no1 98212215 LDXUKOLCEVZTIN-QGZVFWFLSA-N 385.826 4.435 0 40 GIAB Cc1sc(NC(=O)c2cnc(-c3ncccn3)s2)nc1-c1ccc(F)cc1 95957883 DPPDCEGGQMFUNC-UHFFFAOYSA-N 397.460 4.423 0 40 GIAB COc1ccc(-c2csc3ncnc(NC[C@](C)(O)c4ccco4)c23)cc1 95962007 OLSXZHPIRAUOHN-FQEVSTJZSA-N 381.457 4.280 0 40 GIAB COc1cc(F)c(C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)cc1OC 95965869 WJTQHUOHTZSEOO-UHFFFAOYSA-N 395.434 4.467 0 40 GIAB Cc1c([C@H]2SCC(O)=Nc3c2cnn3-c2cc(F)ccc2Cl)cnn1C 79492367 CDDIUQJWTUEHCP-MRXNPFEDSA-N 391.859 4.131 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)cc2)c1 39969520 LWENOWYCTVEISL-MRXNPFEDSA-N 380.513 4.404 0 40 GIAB Cc1c(/C=C2\SC(=O)N=C2Nc2ccc(OC(F)(F)F)cc2)cnn1C 72401020 JGJISPBVSSPUMF-QPEQYQDCSA-N 382.367 4.345 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219372249 MFPGDRLHADPFAG-GOSISDBHSA-N 379.460 4.169 0 40 GIAB COc1ccc(NC(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1 35314259 DWELXJNMIDDCAB-UHFFFAOYSA-N 382.439 4.361 0 40 GIAB Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)cc1 219855123 IFXYJQFTRKPUEH-UHFFFAOYSA-N 393.531 4.236 0 40 GIAB O=C(NCCSC1CCCC1)C1CCN(Cc2ccccc2Cl)CC1 225533893 HMHZSHIJSFXSLM-UHFFFAOYSA-N 380.985 4.344 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225123413 WZYKUJLBPZYYNR-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1ccccc1F)S(C)(=O)=O 220595220 QWXJPQAJXVSFOD-GOSISDBHSA-N 392.496 4.132 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 222886228 REYTXUKZKUSYPZ-VQTJNVASSA-N 380.492 4.394 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CN2CCCC[C@@H]2C)c1C 40112335 CKTRRDJIEJNBFF-HNNXBMFYSA-N 381.520 4.139 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807593 KZWIPDTVVDPCMH-WIEQDCTASA-N 377.481 4.184 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=S)Nc3ccc(C)cc3)n2)cc1 225456517 COEQDELKJLRVTA-UHFFFAOYSA-N 382.489 4.273 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223001692 CMMWIZFZFYPYCC-NRFANRHFSA-N 398.572 4.172 0 40 GIAB O=C(O)c1ccc2[nH]c(-c3cc(I)ccc3Cl)nc2c1 226236362 GTDFWWNAYRBYPE-UHFFFAOYSA-N 398.587 4.186 0 40 GIAB Cc1ccc(-n2nc3cc(Br)c(N)c(Br)c3n2)c(C)c1 575415064 NJZQEXGLHRPBIN-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB CC(=O)NC[C@H]1CC[C@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)CC1 585166780 UVVMCNNVIXTTKZ-IYARVYRRSA-N 381.520 4.031 0 40 GIAB CC1CCN(C(=O)[C@@H](NC(=O)N[C@@H](C)c2cccs2)c2ccccc2)CC1 56796770 XNDYMSXZTVPFLC-LPHOPBHVSA-N 385.533 4.108 0 40 GIAB COc1cccc2[nH]c(C(=O)N[C@H](C)Cc3cn(C)c4ccc(F)cc34)cc12 1637947761 WWXSKOBXCRJETJ-CYBMUJFWSA-N 379.435 4.168 0 40 GIAB COc1ccc(CN(Cc2cnn(C)c2C)C2CC(C)(C)NC(C)(C)C2)cc1 12186548 QGTKZSGFAILGTD-UHFFFAOYSA-N 384.568 4.049 0 40 GIAB Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3Sc3ccccc3)nn12 12770715 ZVIFFLAUJLKABT-UHFFFAOYSA-N 395.875 4.490 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c1 17080382 AIVRPEATSJHZJH-UHFFFAOYSA-N 393.468 4.276 0 40 GIAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)C2CCCCC2)on1 19121762 WCASLQNCELOFON-GOSISDBHSA-N 397.523 4.140 0 40 GIAB O=C(C1CCC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373273 CQOHFWQNIXAOEO-LJQANCHMSA-N 399.498 4.398 0 40 GIAB CC(C)CC(=O)N1CCC[C@](Cc2cccc(-c3cccc(F)c3)c2)(C(N)=O)C1 19446313 PQCSPNWEPFZNOH-XMMPIXPASA-N 396.506 4.175 0 40 GIAB Cc1cc([C@H](O)CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(C)s1 19567844 BWPXATQUORDRHG-GOSISDBHSA-N 399.478 4.401 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)c2cccnc2C)cc1OC 19582976 PLDQHPZOMUYTMV-UDKICSLYSA-N 380.488 4.109 0 40 GIAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19463151 TZDUSANRGDOADB-DGXTUMSLSA-N 394.510 4.066 0 40 GIAB O=C(NCCC1CCCC1)[C@@]1(Cc2cc(Cc3ccccc3)no2)CCCO1 19740074 DOTAGHLQNKNSBL-QHCPKHFHSA-N 382.504 4.054 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1I 6890491 UZOGRNMXNAUMCV-MRXNPFEDSA-N 377.225 4.099 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1F 5244482 CAPYDLCDSZNQON-UHFFFAOYSA-N 388.782 4.238 0 40 GIAB NC(=O)c1c(NC(=O)CSc2ccc3ccccc3c2)sc2c1CCC2 5775928 WNVHHDCOEXDGKF-UHFFFAOYSA-N 382.510 4.220 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)C1 7160501 ZXDCFLJAOGHEGM-RYUDHWBXSA-N 383.439 4.245 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)OCc1cc(=O)oc2cc(O)ccc12 10468548 IBDMTJZDSMMPAP-UHFFFAOYSA-N 395.798 4.366 0 40 GIAB Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cccc(C)c3)s2)cc1 4358723 WEPWIEHKGPJGBW-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(CC(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1 5136964 YREOLDGPAHBODQ-UHFFFAOYSA-N 384.476 4.168 0 40 GIAB CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1 7424711 HZPXAXMIAJGSEB-UHFFFAOYSA-N 396.472 4.222 0 40 GIAB Cc1ccccc1-n1ncc2c(C(C)C)nn(Cc3ccccc3F)c(=O)c21 13971472 UAWBFZIIWLIYPM-UHFFFAOYSA-N 376.435 4.201 0 40 GIAB CCc1nc2sc([C@H](c3ccccc3F)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690105 IWODIQLULLNPOR-AHIWAGSCSA-N 388.512 4.265 0 40 GIAB CCN(CC)C(=O)c1cnc2ccccc2c1S(=O)(=O)c1cc(C)cc(C)c1 33249452 WYBDSHXTAVQZNA-UHFFFAOYSA-N 396.512 4.166 0 40 GIAB CCC(=O)N1CCc2ccc(NC(=O)NCc3cccc4ccccc34)cc2C1 38489859 FYYVLSASZLBZDH-UHFFFAOYSA-N 387.483 4.456 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 4174008 FEVSLUOPMFFTMF-UHFFFAOYSA-N 383.454 4.253 0 40 GIAB Cc1cc(C(=O)Nc2ccc(N(C)C)cc2C)c2nc3n(c2n1)CCCCC3 40111603 KMWCTXJWNRHEIE-UHFFFAOYSA-N 377.492 4.093 0 40 GIAB CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C)cc1 645666 QBMZEZBYUPVBHS-UHFFFAOYSA-N 383.469 4.362 0 40 GIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2ccccc2c1=O 905590 IAGUGCJDDMUWTL-UHFFFAOYSA-N 387.892 4.109 0 40 GIAB CCOc1ccc2nc3sc(C(=O)Nc4ncc(C)s4)c(N)c3cc2c1 917086 NHWDZEVHJAUALH-UHFFFAOYSA-N 384.486 4.448 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)CC4CCCCC4)C3)n2)c1 1362463 XIGYBARYJAZUKF-SFHVURJKSA-N 383.492 4.422 0 40 GIAB Cc1cccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1 1380548 FRGNKRFBKKAWNK-UHFFFAOYSA-N 388.393 4.236 0 40 GIAB CC(C)C[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCC1 1381314 JIRNKQDCUAOVBF-JTQLQIEISA-N 379.309 4.080 0 40 GIAB O=C1C[C@@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc(O)cc1 2092864 SCQMXDPWMFVRFR-NRFANRHFSA-N 396.446 4.442 0 40 GIAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCOC)c23)CO1 2434128 ZYXRCWGBRGGIOE-SFHVURJKSA-N 381.567 4.492 0 40 GIAB Cc1c(C(=O)N2c3ccccc3C[C@H]2C)sc2nc3n(c(=O)c12)CCCCC3 2637149 WZYKVPPHQGMPRT-CYBMUJFWSA-N 393.512 4.084 0 40 GIAB O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1cccc2ccccc12 3240466 HNCLQANJKZHGOZ-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1 3275453 DLDMPMGRLJVFAS-UHFFFAOYSA-N 375.424 4.082 0 40 GIAB C[C@@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 3441571 RUZCPSNXGKJATM-LLVKDONJSA-N 394.290 4.340 0 40 GIAB CCCCNC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3530404 PXWDOKLJKAVNIG-UHFFFAOYSA-N 381.428 4.085 0 40 GIAB CCOc1ccc(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)cc1 4355912 NTXZIFPTWAPUOW-UHFFFAOYSA-N 397.475 4.090 0 40 GIAB Nc1nc2n(n1)[C@H](c1c(Cl)cccc1Cl)C[C@@H](c1ccc(F)cc1)N2 4691059 DZXYYDMFBBWPNL-KBPBESRZSA-N 378.238 4.453 0 40 GIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1 4735558 NIISXOPZCDDZDM-FQEVSTJZSA-N 377.444 4.374 0 40 GIAB COc1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1 4848788 WYEYLKLOAHLFFL-UHFFFAOYSA-N 389.480 4.239 0 40 GIAB O=C(Nc1cccc(Cl)c1)/C(=C\c1cccnc1)NC(=O)c1cccs1 4852286 BTPSRSMGGVYOBI-MHWRWJLKSA-N 383.860 4.206 0 40 GIAB Fc1ccc(-c2nsc3c(N4CCN(C5CCCCC5)CC4)ncnc23)cc1 4894759 LBJSVHXUMZJKLP-UHFFFAOYSA-N 397.523 4.347 0 40 GIAB COc1cc2nc(SCc3ccccc3F)n3nc(C)nc3c2cc1OC 5005752 CNSGGKDXUKIMEN-UHFFFAOYSA-N 384.436 4.035 0 40 GIAB O=C(NCCCNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 5895579 RTOZSGVZCJXYAT-UHFFFAOYSA-N 381.263 4.327 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3nc(C)c(Br)cc3[nH]2)c1 6066510 WAJMREHOPMHHRC-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB CCc1nnc2sc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)nn12 6169067 XBMGTAVVQWWPJP-UHFFFAOYSA-N 383.864 4.321 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1 6552259 HYNQERBHWBFHLY-SFHVURJKSA-N 379.485 4.325 0 40 GIAB C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCCC)C(=O)O)C1=O 6635818 VNTRXWNHAYUPNL-AOHITCTBSA-N 391.514 4.096 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1c(F)c(F)c(F)c(F)c1F 6641999 AONRCBGMIRVOSP-UHFFFAOYSA-N 385.313 4.244 0 40 GIAB O=C1CCCC[C@@H]1Sc1nnc(N2CCCC2)n1-c1ccccc1Cl 6994243 LEFQOTACLKCEIV-INIZCTEOSA-N 376.913 4.125 0 40 GIAB Cc1sc2nc(CN3CCCC3)nc(N3CCc4ccccc4C3)c2c1C 7063541 RBTFDJGKOSTNNP-UHFFFAOYSA-N 378.545 4.467 0 40 GIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 8157367 QKWOQRHJMPXVKS-IBGZPJMESA-N 376.378 4.371 0 40 GIAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc2c(c1)OCCO2 8193484 BDABIBKJWSFDPF-QFIPXVFZSA-N 388.423 4.238 0 40 GIAB CCOc1cc(CNC(C)(C)CO)cc(Cl)c1OCc1ccccc1F 8254148 GLHDBSGMCGASNB-UHFFFAOYSA-N 381.875 4.317 0 40 GIAB Clc1ccc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)cc1 8279512 RGFKEDJVJVZVAZ-QGZVFWFLSA-N 397.862 4.498 0 40 GIAB CC1(C)C[C@]2(C[C@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1 8665950 KTLBDBUVOUICSC-BBATYDOGSA-N 394.949 4.364 0 40 GIAB CCN1C(=O)c2cc(NC(=O)COc3ccccc3)ccc2Oc2ccccc21 9134551 KITASFBYQNCRDS-UHFFFAOYSA-N 388.423 4.477 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1 9220039 GQTPHAPCGMYREE-UHFFFAOYSA-N 395.406 4.309 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)NCCSCc1cccc(Cl)c1 9694918 YAEKMJWMTKJXLJ-UHFFFAOYSA-N 390.357 4.346 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nncn2C2CC2)c2ccccc2)c1 10886033 SOHJVYRYSOHCAK-IBGZPJMESA-N 392.484 4.288 0 40 GIAB N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2)o1 11903983 ZQCKEPRCAGWLSC-HNNXBMFYSA-N 390.306 4.367 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2)o1 12249404 YURCVHXEIOWUFR-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB O=C(CN1CCCCC1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 12326915 JLUHLCMGKWKIKJ-UHFFFAOYSA-N 380.463 4.087 0 40 GIAB Cc1c(S(=O)(=O)c2ccccc2)c(N)n(CCc2ccc(Cl)cc2)c1C 12372613 NCSRAPHWSAHEKW-UHFFFAOYSA-N 388.920 4.416 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)NCc1ccc(Cl)cc1 12596371 NLPNWGGDGWNESJ-UHFFFAOYSA-N 392.282 4.275 0 40 GIAB Cc1cc(=O)c(C(=O)N(C)[C@@H](C)c2ccccc2)nn1-c1ccccc1Cl 12754091 BQDJWZBOYUXAOJ-HNNXBMFYSA-N 381.863 4.028 0 40 GIAB COc1cccc(-c2nc(CN(C)CC(=O)Nc3ccc(C)cc3)cs2)c1 12803210 WUNBUQQOOGGTIK-UHFFFAOYSA-N 381.501 4.198 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1 12896638 RTGGHBILEHNWKW-CGIBVWHJSA-N 381.472 4.479 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1ccccc1 12989835 IQOUHCNSKARJBZ-JOCHJYFZSA-N 376.500 4.034 0 40 GIAB O=C(NC1CCCCC1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579383 JWFOQUHTFBFNKF-JCMHNJIXSA-N 387.483 4.388 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1Br 14423990 GLGHHTQWFUOEIM-UHFFFAOYSA-N 387.277 4.374 0 40 GIAB C[C@@]12C[C@@H](NC(=S)N1Cc1ccccc1)c1cc(Br)ccc1O2 15861371 BWLLNOCRYDUNKT-CRAIPNDOSA-N 389.318 4.379 0 40 GIAB CC(C)C(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19085386 BEGBJEGRBMMAAX-QHCPKHFHSA-N 398.572 4.311 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)C[C@@H](C)n3ccnc3C)[C@@H]3CCCC[C@H]32)cc1 19287649 OBTLZZMYKIUSHR-SMBILWQOSA-N 381.520 4.240 0 40 GIAB Cn1cc(-c2cc(C(=O)Nc3ccccc3Oc3ccc(F)cc3)no2)cn1 19290766 JRKZCOIUPLBKSV-UHFFFAOYSA-N 378.363 4.259 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccncc3)cc2n1 19522349 PZCMSWDTSMWHRE-INIZCTEOSA-N 375.398 4.043 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2ccccc2-n2ccnc2)cc(C)c1Cl 20036799 TWWIBCUJRWMXNI-INIZCTEOSA-N 383.879 4.226 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1Br 20142334 SQZQBQRUNFDSAJ-UHFFFAOYSA-N 398.640 4.452 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1 20452551 NHJCMQMREQZGIG-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB C[S@@](=O)c1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1 22387628 XBBDPQVAZATYHO-QLXKLKPCSA-N 384.526 4.401 0 40 GIAB O=C(NCc1nc(-c2cccs2)no1)c1cccc(OCc2ccccc2)c1 24577348 JDCBRONFXQUNJJ-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB CCc1nc(SCC(=O)N2CCCCC2)nc(N)c1-c1ccc(Cl)cc1 25048809 GMAPVYHFUXOZPJ-UHFFFAOYSA-N 390.940 4.046 0 40 GIAB Cc1sc(NC(=O)c2ccc(-n3cncn3)cc2)nc1-c1ccc(F)c(F)c1 25447517 KEPASPCDNJSFIM-UHFFFAOYSA-N 397.410 4.230 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cccc(CN3CCCC3=O)c2)c1 25511208 RXHHTFVKDAIBAX-UHFFFAOYSA-N 393.487 4.046 0 40 GIAB Cc1cccc(C)c1OCC(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 27664533 JTEOLBAXLISEKO-FQEVSTJZSA-N 386.923 4.289 0 40 GIAB C[C@@H](O)CNc1nc2ccccc2n1Cc1coc(-c2ccc(Cl)cc2)n1 32814257 KTKNPWLAFCRIDT-CYBMUJFWSA-N 382.851 4.186 0 40 GIAB O=C(CCn1ccccc1=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 32831025 IFNZAJHAKMUFHO-UHFFFAOYSA-N 398.409 4.069 0 40 GIAB COC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 34024608 CWTYRVDJNWXVCS-VAXXYWNWSA-N 381.516 4.024 0 40 GIAB C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](CCCC)C(=O)O)C1=O 35039165 VNTRXWNHAYUPNL-RGHBXIHOSA-N 391.514 4.096 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)c3ccc4c(c3)OCO4)cn2)c1 36390582 ZMYYEXVFYWNWOY-UHFFFAOYSA-N 376.412 4.149 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccc(CN3CCCC[C@@H]3C)cc2)oc1C 36397836 BXNRJBDEXZNHQB-KRWDZBQOSA-N 396.531 4.414 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COc3ncnc4sc(C)c(C)c34)c2C)no1 39562435 OXKPSRYFAROGHK-UHFFFAOYSA-N 396.472 4.274 0 40 GIAB COc1cccc(Cc2cnc(NC(=O)c3oc4c(c3C)C(=O)CCC4)s2)c1 40132437 LIMDJECCKCMEPN-UHFFFAOYSA-N 396.468 4.415 0 40 GIAB CCc1ccc(OC)c(S(=O)(=O)N(Cc2ccsc2)Cc2ccco2)c1 42382083 CMALYRMVKSXWDV-UHFFFAOYSA-N 391.514 4.303 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NCc1nc(-c2ccccc2)no1 44780798 NCTOTKOOKSHGGG-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1C 44911647 YJUZXEOCOPHGDG-SFHVURJKSA-N 398.478 4.162 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@H]1COc2ccccc2C1 45130009 ZQNAKVJIQBIRDI-OAHLLOKOSA-N 378.394 4.098 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 48234144 IBZMDJQVJUJYQO-IRXDYDNUSA-N 398.528 4.053 0 40 GIAB Cc1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)c1 48986775 AMWWIUSRRTXYDA-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB Cn1cccc1CN(Cc1cccs1)C(=O)c1cc2ccccc2oc1=O 49409945 HTRSWYUSNORBJZ-UHFFFAOYSA-N 378.453 4.036 0 40 GIAB O=C(NCCc1ccccc1)N(CCCO)Cc1ccc(Cl)c(Cl)c1 58005718 UALTZALVZHPYCT-UHFFFAOYSA-N 381.303 4.130 0 40 GIAB O=C(N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)[C@@H]1Cc2ccccc2O1 58367016 AKFQQZCKKDEMPC-UNMCSNQZSA-N 379.406 4.369 0 40 GIAB CCNC(=O)[C@H]1CCCN(Cc2ccc3ccccc3c2Br)CC1 61928228 WBFUAQYTXZSRJY-INIZCTEOSA-N 389.337 4.341 0 40 GIAB Cn1c([C@H](NC(=O)NCCc2ccccc2)c2ccccc2)nc2ccccc21 62581320 NUVSWZDIXJCCOB-JOCHJYFZSA-N 384.483 4.205 0 40 GIAB Cc1ccc([C@@H]2CC(c3ccccc3O)=NC3(CCN(C(C)C)CC3)N2)cc1 65298476 SCYOMWVLWYOZIC-NRFANRHFSA-N 377.532 4.425 0 40 GIAB biogenic O=C(C[C@@H]1Sc2ccccc2NC1=O)O[C@@H](c1ccccc1)c1ccncc1 68724993 FCXDGIUFMFDEID-FPOVZHCZSA-N 390.464 4.217 0 40 GIAB CCc1ccc([C@H](C)NC(=O)c2cccc(I)c2)cc1 70134365 QOKGPZBZWOAZNO-LBPRGKRZSA-N 379.241 4.345 0 40 GIAB COc1ccccc1OCCc1cc([C@@H]2CCN(Cc3ccccc3)C2)n[nH]1 72371191 ORFSXAAJCIBGBU-LJQANCHMSA-N 377.488 4.029 0 40 GIAB O=C(c1csc2ccccc12)N1CCC[C@H](c2nnc(-c3ccccn3)o2)C1 72390013 UTLYFTFEFZSCJL-AWEZNQCLSA-N 390.468 4.366 0 40 GIAB CCCCc1nc(C)sc1C(=O)Nc1cccc(C(=O)c2nccn2C)c1 72403901 OITPXKVWAMJSDN-UHFFFAOYSA-N 382.489 4.011 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2cccc(N3CCOC3=O)c2)c2ccccc21 83843372 XMSYCZSUYFQVGK-HNNXBMFYSA-N 377.444 4.109 0 40 GIAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CC[C@](O)(C(F)(F)F)C1 84559993 ISLJMLAUGPYALE-HXUWFJFHSA-N 386.373 4.041 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(C(F)(F)F)cc2Cl)C1 91364392 AXPZLRVDNSNKSR-JTQLQIEISA-N 380.794 4.390 0 40 GIAB Clc1ccc(C2(NCc3noc([C@@H]4COc5ccccc5O4)n3)CCC2)cc1 95959880 GYLUKBXRFGPGAR-SFHVURJKSA-N 397.862 4.405 0 40 GIAB O=C(CCC1CCCC1)N1CCC(c2nc3ccc(N4CCCC4)cn3n2)CC1 96155802 UOUHXTUQBAFEDF-UHFFFAOYSA-N 395.551 4.006 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)CC3CC3)CC2)c2ccccc21 96242356 NJOQNSSGDLNJNN-IBGZPJMESA-N 382.548 4.093 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)C3CCCCC3)CC2)on1 100744012 WHOCIPDMXUKCAF-CALCHBBNSA-N 384.524 4.354 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 102008269 FVGKJNMJJXCLRQ-TWVWUCKLSA-N 384.520 4.331 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1cccc(Br)c1)[C@H]2C(=O)O 102307492 MPFXIFDKUUEHKA-XOUADPBQSA-N 378.266 4.081 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1C 136689797 GWPJBPSXRNCCBQ-VMRPVKRXSA-N 388.467 4.257 0 40 GIAB COC1CCN(C2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)CC1 206766153 KJXYNTWZJXPIKK-UHFFFAOYSA-N 384.545 4.131 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)c1 216029981 GWTHNVMSBNXGJE-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@@H](c3cccs3)CC2)cc1 219533717 IZXCPPCYVILCQF-GOSISDBHSA-N 376.547 4.189 0 40 GIAB COC(=O)c1cn(S(=O)(=O)Cc2c(Cl)cccc2Cl)c2ccccc12 222609162 SXDKDHQRNJVWGJ-UHFFFAOYSA-N 398.267 4.113 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)CSCc3cccc(C)c3)n2)cc1 222747426 SBFXXEPICQAHTF-UHFFFAOYSA-N 381.501 4.245 0 40 GIAB C[C@@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCC2 223225513 PNUJXVFOYRYCFC-QGZVFWFLSA-N 380.507 4.404 0 40 GIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223486070 QCIUNLFFZFWDSK-UXHICEINSA-N 377.517 4.032 0 40 GIAB COc1ccc(CCC(=O)NCCOc2ccccc2C(C)(C)C)cc1OC 223712065 JGIYWBBMLGQWGN-UHFFFAOYSA-N 385.504 4.129 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224746875 DQLXTJDBTWJRAW-LJQANCHMSA-N 396.597 4.128 0 40 GIAB CCOc1ccc(CCCNS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 225146766 KJNJOJJJEMTRKX-UHFFFAOYSA-N 399.512 4.158 0 40 GIAB O=C(NCC1CCN([C@@H]2CCSC2)CC1)c1ccc(-c2ccccc2)cc1 225570720 OZHRHJYWVHJRMH-JOCHJYFZSA-N 380.557 4.301 0 40 GIAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 225963109 ZUZLUBPPVDQZAF-MRXNPFEDSA-N 389.528 4.353 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)c1 226354965 WLZVQOIODZNVKG-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB COc1cccc([C@H](NC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)c1 248146284 SOCHBSRLAPFMTI-LXYVVVQHSA-N 391.511 4.232 0 40 GIAB Cc1nc(CN2CCO[C@]3(CO[C@@H](c4ccccc4)[C@H](C(C)C)C3)C2)cs1 257330537 XOUYHZIAFWDPTJ-FKBYEOEOSA-N 386.561 4.456 0 40 GIAB COc1cc(C(=S)NC[C@H]2CCCO2)ccc1OCc1ccccc1Cl 408573831 KVYMQLVGKKRRGK-MRXNPFEDSA-N 391.920 4.372 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccs1 408626434 HIIPWUNWYRFKCK-UHFFFAOYSA-N 375.700 4.291 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1SCc1nc(C2(N)CCCC2)no1 583693131 YXBNHBJWEYROJI-UHFFFAOYSA-N 389.912 4.237 0 40 GIAB CC[C@H](C)NC(=O)c1cccc(CNC(=O)N2CC3(CC=CC3)[C@@H]2C(C)C)c1 645164319 XGAKDXVZSWGGHB-PXNSSMCTSA-N 383.536 4.101 0 40 GIAB C[C@H]1c2cc(F)cc(F)c2CCN1C(=O)Nc1ccc2c(c1)OC(F)(F)O2 1657882725 AGGLBCGLXBYMDN-VIFPVBQESA-N 382.313 4.438 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)CCC3CCCCC3)s2)cc1OC 804719 CAJZRIHPVIFHPW-UHFFFAOYSA-N 389.521 4.445 0 40 GIAB CC1(C)C[C@]2(C[C@@H](c3ccccc3Cl)c3ccc(O)cc3O2)NC(=S)N1 885491 UCGKZBPRBWAQLD-MGPUTAFESA-N 388.920 4.303 0 40 GIAB COc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)cc1 942571 RVFYNLOAEFVUEP-AWEZNQCLSA-N 398.411 4.313 0 40 GIAB COc1cc([C@H]2NC(=N)Nc3nc4ccccc4n32)ccc1OCc1ccccc1 1408205 HMNPMEWDLDMFIB-NRFANRHFSA-N 399.454 4.121 0 40 GIAB C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)[C@H](C)CN1C(=O)c1ccc(Cl)cc1 1575374 LWYMDXFBQHMGLW-ZIAGYGMSSA-N 391.298 4.369 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccccc1OC 2397583 FZIYLEQSERJWHG-IBVKSMDESA-N 377.421 4.172 0 40 GIAB Cc1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C 2645807 PDEPTRSGZIDAPI-UHFFFAOYSA-N 383.451 4.314 0 40 GIAB O=C1S/C(=C/c2ccco2)C(=O)N1CCOc1ccc(Br)cc1 3211758 QHBYQCSQLPFFOV-GXDHUFHOSA-N 394.246 4.157 0 40 GIAB O=c1cc(CSc2ncc(C(F)(F)F)cc2Cl)nc2sccn12 3303852 GIWSHYCAGNBLII-UHFFFAOYSA-N 377.800 4.116 0 40 GIAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 3373143 ZUMAJZKPVCZIRL-DHZHZOJOSA-N 393.411 4.205 0 40 GIAB O=C(c1ccccc1F)N1CCN=C1SCc1ccc(Br)cc1 4119990 MYUHXPCAXQXQHD-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCOCC1 4150579 QHAQFOIXFHDOMH-ASSVPYPDSA-N 388.511 4.456 0 40 GIAB C[C@@H](NC(=O)CSc1nnc2ccccn12)c1ccc(Cl)cc1Cl 5212968 TXTARQIMGUBHCN-SNVBAGLBSA-N 381.288 4.006 0 40 GIAB CCOC(=O)c1nc(Nc2cccc(OC)c2)c2c3c(sc2n1)CCCC3 5332690 VXPDYEUFMXJARV-UHFFFAOYSA-N 383.473 4.499 0 40 GIAB Cc1ccc(N2C(=O)C[C@@]2(C(=O)Nc2ccc(Cl)cc2)c2ccccn2)cc1 5483827 SQUSFNXOFDQVAT-QFIPXVFZSA-N 391.858 4.314 0 40 GIAB C[C@@H](OC(=O)CCC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 6354780 DSWKUJCDQYMBJK-GFCCVEGCSA-N 377.799 4.012 0 40 GIAB O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccco2)c(-c2ccco2)s1 6553689 BOUNYTGACJPLMS-UHFFFAOYSA-N 397.412 4.015 0 40 GIAB Cc1ccc(O)c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 6922570 OCYKUXZUDIFBMC-BBITVKMKSA-N 381.431 4.097 0 40 GIAB C[C@@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl 7778504 XCHARSXYIAZNHB-ABKXIKBNSA-N 397.233 4.100 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 7927338 AGDQQEVTULOFJU-MRXNPFEDSA-N 378.925 4.330 0 40 GIAB Cc1cc(O)c(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)[nH]n2)cc1C 8995736 RQIHDWFNULWCDF-UHFFFAOYSA-N 382.420 4.400 0 40 GIAB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3Nc4ccccc4N32)c1 8997657 URNXFPDVZQYHTA-HXUWFJFHSA-N 377.444 4.264 0 40 GIAB CCCCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1OC 9307969 IMDPSTJARTTWGF-UHFFFAOYSA-N 394.471 4.269 0 40 GIAB C[C@H]1Cc2nc(SCc3ccccn3)n(-c3ccc(F)cc3)c(=O)c2S1 10070781 JBKBLEUYEBFOFX-LBPRGKRZSA-N 385.489 4.096 0 40 GIAB C[C@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCO2 10809831 WMDRASVEKFPHFT-HNNXBMFYSA-N 389.407 4.052 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)N(Cc1ccccc1)c1ccccn1 10814333 PALNIBXUIDKPJH-UHFFFAOYSA-N 390.468 4.359 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Nc2ccc(OCC(F)(F)F)cc2)cc1 11712078 DCAKPZKZABAQSP-GFCCVEGCSA-N 380.366 4.269 0 40 GIAB Cc1ccc2c(c1)c(C)c(C(=O)N1CCC[C@](O)(c3ccc(F)cc3)CC1)n2C 12144224 OWDIAZKZBWSBNT-XMMPIXPASA-N 394.490 4.448 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 12806475 GYUBWDZASFMFOG-ZFWWWQNUSA-N 399.541 4.182 0 40 GIAB O=c1c2c(-c3ccccc3)csc2nc(SCCO)n1Cc1ccccc1 12811213 CTRBUMXUBGCYNV-UHFFFAOYSA-N 394.521 4.258 0 40 GIAB Cc1ccc(-n2ncc(C(=O)Nc3nc(CN4CCCCC4)cs3)c2C)cc1 12917796 YRDANORJMBSRST-UHFFFAOYSA-N 395.532 4.184 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2c1 12977398 XGGQWSXPHXQXCB-HNNXBMFYSA-N 377.440 4.339 0 40 GIAB CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 13898222 UJXFTCMRRAVAAN-OQKWZONESA-N 392.499 4.257 0 40 GIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CC(C)C)s3)CC2=O)cc1Cl 13944398 MXADEWSONAKGBC-LBPRGKRZSA-N 392.912 4.005 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1cc(OC)c(Cl)cc1OC 14397637 XFVZDAQAGCLDNS-INIZCTEOSA-N 379.840 4.162 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1ncc(Cl)n1C)CC2 14670759 BSXQQEFSJPAGAI-JOCHJYFZSA-N 397.906 4.238 0 40 GIAB COc1cccc(NCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 14713050 QKYXQVYOVRKIFH-UHFFFAOYSA-N 378.457 4.351 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1 18241735 KHTGDESOGNSYBT-CHWSQXEVSA-N 389.860 4.300 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)C2(c3cccc(F)c3)CCOCC2)c1 19662012 AJUQJPXFKSNBNJ-OAQYLSRUSA-N 383.463 4.246 0 40 GIAB CCc1nnc2n1C[C@H](c1ccc(NC(=O)c3cccc4ncccc34)cc1)CC2 19699031 WJHGALRLFDKHKA-QGZVFWFLSA-N 397.482 4.371 0 40 GIAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccc(F)cc3)N2Cc2ccc(F)cc2)N1 19713911 ZREMTHOGHZTYPP-BHIFYINESA-N 384.470 4.209 0 40 GIAB COc1ccccc1CCNC(=O)CCc1sc(C)nc1-c1cccs1 19819540 YOIOVQGYIKWKOQ-UHFFFAOYSA-N 386.542 4.480 0 40 GIAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)c1 19928590 HSSNDJDVYXQQSZ-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCCCCN1CCN([C@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1 22030361 BVDCRVMWNQTQFJ-HSZRJFAPSA-N 392.543 4.319 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2N2CCCC2)c1 22644967 KCWKTJMKPBHTNJ-UHFFFAOYSA-N 393.516 4.155 0 40 GIAB Cc1ccn(C(=O)Cc2csc(-c3ccccn3)n2)/c(=N/C2CCCCC2)c1 23199386 KZDIJCWIBYXYDL-HIXSDJFHSA-N 392.528 4.431 0 40 GIAB COc1ccc(CN(C)C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1 24400337 RFLLODGEEPBMOO-UHFFFAOYSA-N 398.466 4.215 0 40 GIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N(C)c2nc3ccccc3s2)cc1 24991166 CTNYCNLTHHCNHS-AWEZNQCLSA-N 399.541 4.328 0 40 GIAB COc1ccc([C@@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2)cc1 25665348 PCGVEKCPEMMSQT-AOMKIAJQSA-N 385.467 4.372 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)o2)cc1 27225189 PSSUBJKHTGHYFZ-UHFFFAOYSA-N 376.412 4.103 0 40 GIAB COc1ccc(NC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 27752782 LCQBCGKOEWMWPY-UHFFFAOYSA-N 385.445 4.480 0 40 GIAB Cc1ccc2c(C)c(C(=O)NCC3(N4CCN(C)CC4)CCCCC3)oc2c1C 27795577 AIGSHMOEDGBEDC-UHFFFAOYSA-N 397.563 4.038 0 40 GIAB CN(C)c1ccc([C@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1 28617231 MMXOGJYYUBSYLU-AUSIDOKSSA-N 380.488 4.208 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc3[nH]c(C)cc3c2)cc1Br 31721922 NQQQFILHUAYRGQ-UHFFFAOYSA-N 395.278 4.048 0 40 GIAB CCC(CC)CN(CC)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 32742072 QNYROTKSISNPKR-UHFFFAOYSA-N 388.533 4.386 0 40 GIAB O=C(CN1CCC(c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 35316864 PUWBHZBPLSLCBN-UHFFFAOYSA-N 384.549 4.404 0 40 GIAB CSc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 38710408 QYUUBJXQEUTMFN-UHFFFAOYSA-N 392.480 4.452 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1sc(C(C)C)nc1C)N1CCCC1 40093815 VWTBPTRGXPOQBS-QGZVFWFLSA-N 387.549 4.150 0 40 GIAB CCCCCNC(=O)C1CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1 40121277 NJFGLGCTNQPFDP-UHFFFAOYSA-N 399.362 4.471 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccnc(-n2ccnc2)c1 40152611 MRPGLEICEBOHMT-LBPRGKRZSA-N 375.259 4.407 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(Cl)cc1 46634596 LZFFWGMOVHQHFW-OAQYLSRUSA-N 395.890 4.072 0 40 GIAB O=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc(-c3ccccc3Cl)o2)CCN1 47175425 LFHCSZNGVKJDIF-SFHVURJKSA-N 394.858 4.303 0 40 GIAB C[C@@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)N(C)C1CCCCC1 49875731 XDGZRNFAUYQGKK-GFCCVEGCSA-N 397.393 4.370 0 40 GIAB Cc1cc(N2CCSCC2)ccc1NC(=O)C1=NO[C@H](c2ccccc2)C1 50492891 PTNONAVUSURTGA-FQEVSTJZSA-N 381.501 4.004 0 40 GIAB O=C(CSCc1coc(-c2ccccc2)n1)N(Cc1cccnc1)C1CC1 56457181 LPHWBCHNSJEBPE-UHFFFAOYSA-N 379.485 4.161 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)n[nH]2)cc1 57413646 JFUTZPFBNSDWJM-UHFFFAOYSA-N 389.377 4.424 0 40 GIAB CCCCN1CCC(NC(=O)[C@@H](C)Sc2ccc(Br)cc2)CC1 65592944 HXVLFSQZFATZRJ-CQSZACIVSA-N 399.398 4.310 0 40 GIAB CC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccco2)C12CCCC2 71280952 OKYWFVWLJAFVCQ-HXUWFJFHSA-N 380.488 4.104 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCC[C@H](OC)C1)c1nc2cccnc2n1C(C)C 72342227 WTPIMVBSPBFFDA-VXIBKDFQSA-N 386.540 4.421 0 40 GIAB CC(=O)Nc1ccc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)cc1 72351945 ILXBHHGCRANQLZ-UHFFFAOYSA-N 380.423 4.074 0 40 GIAB Fc1ccc(OCCc2cc([C@H]3CCN(CCc4ccccc4)C3)n[nH]2)cc1 72371229 JUIOYFSHPMGNLH-IBGZPJMESA-N 379.479 4.202 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCCN2C(=O)c2coc(C)n2)n1 72384494 CMXFKSJJIFHKTP-QGZVFWFLSA-N 396.422 4.380 0 40 GIAB O=C(c1cccc(OC(F)F)c1)N1CCCCC[C@@H]1C[C@H](O)c1ccco1 84374526 KRYFPNORPILUEL-WBVHZDCISA-N 379.403 4.390 0 40 GIAB CO[C@@H](C)c1noc(CCC(=O)Nc2ccc(Br)cc2C(C)C)n1 89893287 ZYDWXKGRFIBUSL-NSHDSACASA-N 396.285 4.234 0 40 GIAB CCn1/c(=N\C(=O)c2cccc(Br)c2)sc2cccc(OC)c21 97551152 DRVIZMLNWYDRAN-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1 100426031 GGTYQPXOYYGMGM-WOJBJXKFSA-N 377.488 4.342 0 40 GIAB COc1ccccc1[C@H]1c2ccc(O)cc2Oc2ncn(CC(C)C)c(=N)c21 101350190 CFWJBMJEVIKGKU-IBGZPJMESA-N 377.444 4.019 0 40 GIAB C[C@@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@@H]1C[C@@H]2CC[C@@H]1C2 101911923 GRWVUSUUZHVVQP-BYNQJWBRSA-N 394.302 4.256 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\Nc3cc(C)on3)c3ccccc3C2=O)cc1 103048348 JSUDHWZXRWSGTQ-UYRXBGFRSA-N 389.411 4.022 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC(=O)[C@@H]2OC(C)=O)C1 118926627 FXIBWMJBQIDNKR-SIKLISJLSA-N 390.520 4.072 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2cccs2)no1 219034271 YFVMRSKVYJNYMR-CYBMUJFWSA-N 379.441 4.035 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1ccc(C)c(C)c1)CC(C)(C)O2 219519072 CCXDGKIEWWLQGF-OXJNMPFZSA-N 383.488 4.498 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(F)cc4)cc32)cc1 222946171 HTGUXYYFLSKSHW-UHFFFAOYSA-N 390.414 4.290 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 224252196 UIUOGWQKHXMVSB-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224632178 XDWUDOJUVURMHC-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224741892 HCYLAGXOTIMLLV-LJQANCHMSA-N 398.572 4.339 0 40 GIAB CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224800971 FNAGWUADGHLMTJ-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225053090 NPRWEVCKOHXPBZ-AWEZNQCLSA-N 376.865 4.050 0 40 GIAB CCOc1ccc(CCCNC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1 225622878 XHXLDRGHHPRVDE-UHFFFAOYSA-N 397.544 4.131 0 40 GIAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CCC23OCCO3)C1 245241062 WVWLZTRPYHOEKB-KAKDVIIHSA-N 376.537 4.092 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)cc1 257264689 LVQHBNGQUAWOTL-LJQANCHMSA-N 394.446 4.482 0 40 GIAB CCc1nccn1CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257293875 QROMNGFKCGWBMC-SFHVURJKSA-N 398.894 4.041 0 40 GIAB CNC[C@H]1CC[C@H](c2cc(CN(C)Cc3cccc4cccnc34)n(C)n2)CC1 257303747 SINFODVGMMVUPA-WGSAOQKQSA-N 391.563 4.094 0 40 GIAB COc1cccc(CN2CC[C@@]3(C2)Cn2c(-c4ccc(C)cc4)cnc2CO3)c1 306130458 JGZGICXILAOEBD-XMMPIXPASA-N 389.499 4.042 0 40 GIAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCCCC1 408561048 WUTARADOUMOYGO-UHFFFAOYSA-N 394.544 4.100 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)c1 408707375 JPOUTBZGIGHURK-LJQANCHMSA-N 391.515 4.223 0 40 GIAB COc1ccc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)c2c(OC)cccc12 409078439 HYBMVMCJGNSBDO-LGMDPLHJSA-N 396.512 4.247 0 40 GIAB O=C(Cc1nsc2ccccc12)N1CCOC[C@H]1c1nc2ccccc2s1 521031049 OCOAFNKPMGWDGK-INIZCTEOSA-N 395.509 4.049 0 40 GIAB O=C(CC1(n2cccc2)CCOCC1)NCCCn1ccc2ccc(Cl)cc21 524735454 CWOOEQWEAXYDJN-UHFFFAOYSA-N 399.922 4.199 0 40 GIAB CCNC(=O)N(C)c1cccc(NC(=O)Cc2c(CC)oc3ccccc23)c1 529225859 RNUUPNZJPFREEK-UHFFFAOYSA-N 379.460 4.342 0 40 GIAB Cc1ccc(-c2noc(CN[C@]3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 558619083 QSGNHDBOHGFSIW-NRFANRHFSA-N 383.879 4.190 0 40 GIAB CCOc1ccc(S(=O)(=O)NCc2ccc(-c3cccs3)o2)cc1F 575607857 DKWJIQZWSGVRIK-UHFFFAOYSA-N 381.450 4.024 0 40 GIAB O=C(NC[C@@H](c1ccco1)c1cccs1)c1cncc(Br)c1 585147738 VSEFNVUYFWCHFZ-ZDUSSCGKSA-N 377.263 4.061 0 40 GIAB O=C(/C=C/c1ccco1)N1CCCC[C@H]1c1csc(Nc2ncccn2)n1 585292398 LRGLSZLJIIOOFH-WAVCKPEOSA-N 381.461 4.037 0 40 GIAB O=C([C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC(Cn2cnnc2)CC1 616542584 CVFRILQIBAFPAO-OAQYLSRUSA-N 394.906 4.002 0 40 GIAB CC12CC(CN1C(=O)NCc1ccccc1-c1ccc(Cn3cccn3)cc1)C2 663938737 GKWFLKZYXIKUQH-UHFFFAOYSA-N 386.499 4.292 0 40 GIAB CCn1cc([C@@H]2OCC[C@H]2CN2CC[C@H](c3cc(C)c(Cl)cc3O)C2)cn1 668678438 JYMJKIUALQTHLH-CKJXQJPGSA-N 389.927 4.138 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cc(-c3ccoc3)cs2)cc1Cl 1775971826 OACWLYVMIYDWBR-UHFFFAOYSA-N 383.878 4.149 0 40 GIAB O=C(CSc1nnc(COc2cccc3ccccc23)o1)NC1CCCCC1 873785 DDEHBJQYAIBLLV-UHFFFAOYSA-N 397.500 4.343 0 40 GIAB Cc1sc2ncnc(SCC(=O)Nc3nc4c(s3)CCCC4)c2c1C 928935 HBJGPOCVTSEQTD-UHFFFAOYSA-N 390.559 4.374 0 40 GIAB O=C1OC(c2cccs2)=N/C1=C/c1ccc(OC(=O)c2ccccc2)cc1 1066511 CUTIONGBBDVDKU-GHRIWEEISA-N 375.405 4.312 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCCCCC2)sc2c1CCCC2 1093170 BQAPWXNJRCIRTB-UHFFFAOYSA-N 378.538 4.008 0 40 GIAB CC[C@H](OC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1 1703543 ORJZPHWPLMUBHL-KRWDZBQOSA-N 392.477 4.154 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)cc1C 2241418 YALZHYWEQDCYBM-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn23)CC1 2430406 BYTDZCXXPGAKGP-UHFFFAOYSA-N 383.927 4.099 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1CC 2446251 ZKTJHMBEBARLGV-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB O=C(N[C@H](C(=O)O)C1CCSCC1)OCC1c2ccccc2-c2ccccc21 2583458 NPKJCPWNBVSWNS-FQEVSTJZSA-N 397.496 4.122 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1cccc(COc2cccc(Cl)c2)c1 2762393 QJEBLGWTTYWBSQ-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB COc1cc(C=O)ccc1OC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 3194198 HSCGZYZLYWPQSZ-UHFFFAOYSA-N 392.436 4.436 0 40 GIAB CC(=O)c1cccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 3256980 OXTVXEPDIRJMED-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Br)o1 4375413 DRDGAKFCORUZED-UHFFFAOYSA-N 395.253 4.277 0 40 GIAB COc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(OC)cc1NC(C)=O 4481645 GIDSBKPDWXWMBH-UHFFFAOYSA-N 383.231 4.221 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)O1 4946285 WNFQIRIRYYIJSG-CIDBBFQTSA-N 378.509 4.229 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1C(C)C 4988676 GXFTZCCUPOQORK-UHFFFAOYSA-N 386.477 4.167 0 40 GIAB COc1ccc(OC)c(C(=O)COc2ccc(Br)cc2Cl)c1 5316427 WXUBMCKIPWRNDV-UHFFFAOYSA-N 385.641 4.381 0 40 GIAB COc1ccc(N2C(=O)C[C@@]2(C(=O)Nc2ccccc2C)c2ccccc2)cc1 5451860 FDJQJOCRMDWRCR-DEOSSOPVSA-N 386.451 4.275 0 40 GIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCc3ccccc3)nnc12 5492216 SIRUNLUWCSEOBX-UHFFFAOYSA-N 392.528 4.425 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 5937570 HRHCXAMOUOPZTE-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB O=C(CSc1cccc[n+]1[O-])N1c2ccccc2SC[C@H]1c1ccccc1 6648398 VHBQQCLHOGEGIT-SFHVURJKSA-N 394.521 4.292 0 40 GIAB O=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1 6818531 SFQITUUDAFDQBP-UHFFFAOYSA-N 394.887 4.181 0 40 GIAB O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 6829035 UGXIXZLBSIFVFE-QXGSTGNESA-N 384.378 4.120 0 40 GIAB CCc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2ccccc2)cc1 6943782 VNBDBMSGWBWIFR-UHFFFAOYSA-N 394.544 4.457 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3cccc(C)c3C)n2)cc1OC 7593678 NKHXXUBUYKKAEC-UHFFFAOYSA-N 398.484 4.462 0 40 GIAB COc1ccc(C)cc1NC(=O)CNc1ccccc1C(=O)Nc1ccccc1 7977938 GJRXIRPQFWHSHT-UHFFFAOYSA-N 389.455 4.307 0 40 GIAB COc1cc(NC(=O)CCc2c(C)nc(SC)nc2C)c(OC)cc1Cl 8031987 KTUGDKDBVHSJJA-UHFFFAOYSA-N 395.912 4.057 0 40 GIAB COc1ccc(-c2nnc(SCc3cn4cc(C)ccc4n3)o2)c(OC)c1 8133079 GSYDAARRQPICJP-UHFFFAOYSA-N 382.445 4.002 0 40 GIAB COc1cc(NC(=O)CSc2nc3ccccc3o2)c(OC)cc1Cl 8313540 JVIJNLUHHBYJHJ-UHFFFAOYSA-N 378.837 4.229 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2Br)cc1 8372210 IHEYUUSGIGIBEM-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCc1nc(-c2cccc(Cl)c2)no1 8424982 ZGPINFLKFZVADA-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB COc1cccc(C(=O)Nc2nnc(COc3ccccc3Cl)s2)c1 8772084 VCTBUCMZUDQWQH-UHFFFAOYSA-N 375.837 4.031 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)cc1OC 9328325 IBUKRHKMYUOLAA-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(O)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 9426715 GNSVEZUINVZXKC-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1cnn(Cc2ccccc2)c1 10899791 OTNCCPJXEADYQV-UHFFFAOYSA-N 388.515 4.194 0 40 GIAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(C3CC3)[nH]2)cs1 11473658 HHWREQALLZIDFO-UHFFFAOYSA-N 385.518 4.424 0 40 GIAB O=C(Nc1ccccc1F)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 12115755 GNEUVSLHPCUJBZ-KRWDZBQOSA-N 383.402 4.043 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)CCc2ccccc2)C1 12238437 IKCWWJCMSQTCEV-FQEVSTJZSA-N 386.499 4.301 0 40 GIAB CC[C@@H](C)c1ccccc1OCC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 12543214 YBLPBSQCTAVRAV-GOSISDBHSA-N 394.515 4.130 0 40 GIAB Cc1ccc2nc(COc3cccc(C(=O)N4CCc5ccccc54)c3)cn2c1 12601677 PTYKOUVOZZFYDW-UHFFFAOYSA-N 383.451 4.425 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1nc(CN2CCC(C)CC2)cs1 12972452 UQYLZVFVGWNBNW-UHFFFAOYSA-N 393.940 4.354 0 40 GIAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1sc2ccccc2c1C 12985961 QHTWTGYAYCZKCI-UHFFFAOYSA-N 382.485 4.319 0 40 GIAB COc1ccc(-c2noc(CNC(=O)c3cc4cc(Cl)ccc4o3)n2)cc1 13624947 KWJJKZAFBJKVGG-UHFFFAOYSA-N 383.791 4.075 0 40 GIAB O=C1C[C@@H](c2cccs2)Cc2c1cnc1[nH]n(-c3cccc(Cl)c3)c(=O)c21 13639598 KOGOYNITIKPMMV-NSHDSACASA-N 395.871 4.341 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Cl 14009128 OGZQCIWSFIAMFR-UHFFFAOYSA-N 381.259 4.149 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(-c4csnn4)ccc3C)on2)cc1 19718928 CSPDAYQLUFEEOT-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(SC)cc2)cc1 20453783 UXHNTZMRVVCYIM-IBGZPJMESA-N 379.547 4.483 0 40 GIAB CCCCOCCCNC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl 21555921 BODVDRSOUHMMBB-UHFFFAOYSA-N 398.334 4.483 0 40 GIAB COc1cccc([C@@H](CNC2CCN(C)CC2)c2c[nH]c3ccccc23)c1OC 23881016 QDZQHAWGXSNUFD-OAQYLSRUSA-N 393.531 4.001 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cccnc2N2CCCC2)c1)c1cccs1 24029174 LHUWFCOITVUUGG-UHFFFAOYSA-N 392.484 4.248 0 40 GIAB COc1cc(CNC(=O)c2cccc3c4c([nH]c23)CCCC4)cc(OC)c1OC 27602573 BUOKYYIEHCCUKC-UHFFFAOYSA-N 394.471 4.003 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1C 27794387 ILKPAPIPVVHRQF-OAHLLOKOSA-N 381.432 4.076 0 40 GIAB Cc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 27998237 DXRMMDVOFDMEIN-UHFFFAOYSA-N 377.488 4.437 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1 28380663 ZPMKNXUQNBNEKE-UHFFFAOYSA-N 395.440 4.163 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 28937418 WCLRHJBGAJALAQ-UHFFFAOYSA-N 385.471 4.077 0 40 GIAB CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 33399141 LJFLTUFCFQIPDE-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)nsc12)NCc1ccccc1 35289084 GCPZKJVNOFQNDP-UHFFFAOYSA-N 392.509 4.162 0 40 GIAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 36397813 OJADMSXOHKZUAB-ZBFHGGJFSA-N 380.419 4.144 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H]1c1cccc(F)c1 36620536 VNWZAZFLPHLPQM-INIZCTEOSA-N 384.270 4.114 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)c1 40073348 LEQOSJBUBWEWCR-KRWDZBQOSA-N 393.270 4.245 0 40 GIAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2cccc(C)c2)C1 44803618 OJEFIPLQNTURFF-QGZVFWFLSA-N 390.487 4.192 0 40 GIAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCC[C@@H]1CCc1ccccc1 47507730 YYXUYCGBWYHALW-OAQYLSRUSA-N 393.531 4.461 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@@H](C)NC(=O)c2ccoc2)c2cccs2)cc1 48270681 TXAOTVQEFINKMP-QRWLVFNGSA-N 396.512 4.318 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1sccc1-c1ccccc1 48324536 USJGIOPSHLAABP-SFHVURJKSA-N 398.553 4.280 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2F)c1 49544484 YTXRKVAYLFZJIB-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccccc4F)CC3)c2c1 54106019 ZXETXFCDJMPVRD-UHFFFAOYSA-N 380.463 4.378 0 40 GIAB biogenic Cc1nc(N[C@@H](Cc2cccc(F)c2)c2cccc(F)c2)c2cnn(C)c2n1 60874881 LEMPOTFLUJGMNH-IBGZPJMESA-N 379.414 4.346 0 40 GIAB COc1ccc(CCNC[C@@H](c2ccc(OC)cc2)C2(O)CCCCC2)cc1 65740218 LZUSDEPYNTZFJD-QHCPKHFHSA-N 383.532 4.315 0 40 GIAB in-vitro N[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(C(F)(F)F)cc1 72227825 VEVFCEWGFLLVMR-KGLIPLIRSA-N 375.177 4.427 0 40 GIAB COCCn1ccc2c(C(=O)Nc3nc(-c4ccccn4)cs3)cccc21 79495434 FYQBQFODXNYXCG-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB O=C(c1ccccc1Br)N1CCC(CSc2ccccn2)CC1 90608033 GUFDCGVSELYFNE-UHFFFAOYSA-N 391.334 4.489 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)SCC(O)=N2 95474887 ITGKNLJJAZVSPX-SFHVURJKSA-N 379.441 4.303 0 40 GIAB O=C(Nc1ncccc1OCc1ccncc1)c1cc(F)cc(C(F)(F)F)c1 95964755 PNKMNEWOTYDQEU-UHFFFAOYSA-N 391.324 4.466 0 40 GIAB O=C(NCc1ccoc1)Nc1ccc(OC(F)(F)F)cc1Br 95975700 NOFSCDZYFFLWNC-UHFFFAOYSA-N 379.132 4.262 0 40 GIAB O=C(c1ccccc1Cl)N1CCC(Oc2ncccc2Br)CC1 96096944 JFSXMOHCEISTBK-UHFFFAOYSA-N 395.684 4.181 0 40 GIAB O=C(c1ccc(F)c(F)c1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099872 JZTUAQOHWTYOKW-UHFFFAOYSA-N 391.468 4.112 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12 96155267 QPKGCHVVQZRWHG-LAUBAEHRSA-N 399.498 4.496 0 40 GIAB CCc1cccc(C)c1NC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96817275 DEOBBLDVSNZBBM-HMMYKYKNSA-N 399.454 4.441 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)n1)c1nn(-c2ccccc2F)c2c1CCC2 97000664 XBMSQVROBDBAQF-UHFFFAOYSA-N 390.340 4.166 0 40 GIAB Cc1oc(-c2cccs2)nc1CS(=O)(=O)C[C@H](O)c1ccccc1Cl 98151384 UTNFVRRESPSOTQ-HNNXBMFYSA-N 397.905 4.013 0 40 GIAB CC1(C)C[C@H](NC(=O)COc2ccc(Br)cc2)c2ccccc2O1 218817742 LPNPUBOAFIIZEM-INIZCTEOSA-N 390.277 4.247 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCCCN2CCCc3ccccc32)cc1 222903469 GOIXWVTZCNPUDN-QHCPKHFHSA-N 380.532 4.366 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223748664 FMEFMYKFEAWYEV-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CCCSc1nnc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)s1 224217504 VHZNJXSVRVTHMP-LBPRGKRZSA-N 377.535 4.325 0 40 GIAB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 224676421 DJVYNWMERDRWLJ-UHFFFAOYSA-N 395.480 4.112 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccc1CN1CCCCC1 224840620 PWGCSKWPMUKBDC-OAQYLSRUSA-N 396.531 4.155 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 224994647 BFXLOOLDHLCGQI-WOJBJXKFSA-N 380.532 4.260 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225033361 CEDLLGMBWGMOLE-NHCUHLMSSA-N 392.528 4.458 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC 225514576 BFOUHYOBQFFYOE-NRFANRHFSA-N 384.495 4.092 0 40 GIAB Cc1ccc(-c2nnsc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 225776642 TYTLZPMLMVCLRO-UHFFFAOYSA-N 392.528 4.093 0 40 GIAB COc1ccccc1NC(=O)c1snnc1-c1ccc(Br)cc1 225784183 CBRKAPDVEHBERR-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB CCN(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1cc(C)ccc1C 225933255 BAEMHMZKKSFEMG-UHFFFAOYSA-N 388.533 4.076 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3ccc(C(=O)O)cc3)c2)CC1 257250632 JNJHBUIXBKYEJI-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257330092 XMTMLXPZKJFOOM-FQEVSTJZSA-N 394.446 4.319 0 40 GIAB O=C(COc1ccccc1)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 408628043 PVEWMBSWFVSXMB-UHFFFAOYSA-N 388.798 4.251 0 40 GIAB CCCCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 408628495 UGCVFCOWSLSOFK-LLVKDONJSA-N 395.594 4.001 0 40 GIAB O=C(NCCCCn1ccnc1)NCCc1ccc(Oc2ccc(F)cc2)cc1 533105090 VMJRJFXSLMHEOD-UHFFFAOYSA-N 396.466 4.137 0 40 GIAB O=C1CC[C@H](c2cccc(NC(=O)N3[C@H]4C=C(c5ccccc5)C[C@H]3CC4)c2)N1 564430989 SBLNYHFZBZUHRD-YPAWHYETSA-N 387.483 4.490 0 40 GIAB O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CCO[C@H](c2ccc(F)cc2)C1 582851292 MKMXBVQVUDIPHB-IRXDYDNUSA-N 383.341 4.044 0 40 GIAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(NC(C)=O)cc2)CC1 585270779 QMOLHWJMAOFKSK-UHFFFAOYSA-N 396.531 4.322 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CCC2(C=Cc3ccccc3O2)CC1 664826920 BQCIUENFDJPZSM-UHFFFAOYSA-N 387.483 4.360 0 40 GIAB Cc1cc(C(F)(F)F)ncc1NC(=O)Nc1ccn(Cc2ccccc2)n1 685668512 SXQRFXVJQIILJT-UHFFFAOYSA-N 375.354 4.298 0 40 GIAB O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1cccc2ccccc12 1173585 SQRBHZIFOMAGRM-VBKFSLOCSA-N 376.799 4.160 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1359481 BWVCFASORVUNNN-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB O=C(NCCOC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccccc1 2192287 YKTWGTTVHJROOR-UHFFFAOYSA-N 388.467 4.091 0 40 GIAB CCOC(=O)c1c(N)n([C@@H](C)CCc2ccco2)c2nc3ccccc3nc12 2299562 LEJUYKXONHWIIK-ZDUSSCGKSA-N 378.432 4.130 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)NCCCc1ccccc1 2636499 LBKCWLROECSDQW-UHFFFAOYSA-N 387.479 4.188 0 40 GIAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1 3296608 HXKUZSPJWYJKHY-UHFFFAOYSA-N 377.463 4.148 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)NC1CCCC1 3354265 MRTBDLCNYQRXSD-HNNXBMFYSA-N 396.516 4.126 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C 3482256 JSOKDVGNIYOLPM-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1 3488243 OODJPXDUHWZLOR-UHFFFAOYSA-N 387.435 4.046 0 40 GIAB CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)c(OCC)c1 3662972 DFNOBMSSDQFRSY-AQTBWJFISA-N 388.533 4.217 0 40 GIAB CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)[C@@H](O)CC(C)(C)C2 4024032 HZGLDYYCHUEJII-KRWDZBQOSA-N 399.487 4.257 0 40 GIAB biogenic O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc2ncsc2c1 4224291 IQPULYNIFYEREB-UHFFFAOYSA-N 381.438 4.401 0 40 GIAB CCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 4549053 SFAJDGDKANUMMQ-UHFFFAOYSA-N 378.929 4.332 0 40 GIAB O[C@@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1 4916270 DHPKYRLRVIBWPE-MLGOLLRUSA-N 382.411 4.212 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)n2CC(C)C)cc1 5151966 ALPFOAAPDDWVMG-OAHLLOKOSA-N 388.537 4.234 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCC(C(C)(C)C)CC2)cc1 5778802 ULDAVURYXUTUMD-OOHWJJMZSA-N 388.508 4.368 0 40 GIAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)c1c[nH]c2ccccc12 6000881 VBOFKTGOJFZWDF-GFCCVEGCSA-N 394.452 4.030 0 40 GIAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)NCc1cccs1 6543309 JHRMYOLBWOYECX-UHFFFAOYSA-N 379.557 4.133 0 40 GIAB COc1cccc(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c1OC 6638312 ZBIOMTRHEQYDGU-UHFFFAOYSA-N 383.275 4.081 0 40 GIAB Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 6832283 BJBYBENWWQMJEF-UHFFFAOYSA-N 391.423 4.497 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1 6975901 DJYLZUVIAIFUIT-UHFFFAOYSA-N 377.271 4.158 0 40 GIAB Cc1sc2nc([C@@H](C)OC(=O)c3cc(C)n(C4CC4)c3C)[nH]c(=O)c2c1C 7140385 JHCJXLXEHQIVOK-GFCCVEGCSA-N 385.489 4.273 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)cc1 7520121 FDTHVJQJKKAWEZ-UHFFFAOYSA-N 379.412 4.142 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(Br)c3)CC2=O)c1C 7609562 KPIURTZBKHVGGN-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1C(F)(F)F 7806562 BFKYYYZTASHXQD-CQSZACIVSA-N 398.450 4.387 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1Cl 7921045 ZKKGNVCQYLBJIT-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB Cc1csc2nc(COC(=O)c3cccc(Oc4ccccc4)c3)cc(=O)n12 7985407 BTHNRJFJTBJSOO-UHFFFAOYSA-N 392.436 4.214 0 40 GIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(Cl)ccc1Cl 8168538 VJFVAUIMRUJERZ-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc12 9365537 XAEXCJLGFHXOOV-VXGBXAGGSA-N 389.908 4.298 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCC1)O2 9502066 CCESVCLDYJAZHZ-UHFFFAOYSA-N 396.468 4.493 0 40 GIAB COC(=O)c1cccc(Nc2ncnc3c2c(C)c(C)n3Cc2ccco2)c1 9970670 INIZMJGYGIJTBL-UHFFFAOYSA-N 376.416 4.220 0 40 GIAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc3ccccc3cn2)C1 12188035 VTQYTIQTZVLVPE-SFHVURJKSA-N 376.456 4.272 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)[nH]n2)cc1OC 12535434 YTSJLABDEBKBDI-LJQANCHMSA-N 377.444 4.071 0 40 GIAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccccc1Cl 12780839 KHIWQABXVWLFSB-UHFFFAOYSA-N 386.879 4.452 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1C 12976424 LGCPEGAYTSZPGQ-IOFSEFHDSA-N 380.532 4.449 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(OC)c1 12984507 IVXZFRCWVYTUAF-PGRDOPGGSA-N 396.531 4.335 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1 13039563 LVVQITUMFNAXBN-FQEVSTJZSA-N 395.547 4.435 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC 13096217 ZWAMYOIIQXIOPU-CYBMUJFWSA-N 396.409 4.182 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(C)cc(C)c1 13096324 BSICTUDURZKDJA-UHFFFAOYSA-N 383.879 4.246 0 40 GIAB O=C(O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13388293 RZTJVBSVGDMFTJ-OVCLIPMQSA-N 389.816 4.044 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 14256792 FWBYFAMJZAFCNI-UHFFFAOYSA-N 393.679 4.406 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)OCc3c(Cl)cccc3Cl)CC2=O)cc1 16292898 KOXBFGPFSBVSHF-CYBMUJFWSA-N 378.255 4.398 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1C 17077248 FWPKVBGIJAOMSP-UHFFFAOYSA-N 377.488 4.262 0 40 GIAB CCCCc1ccc(-c2nc(NC(=O)CSCC(=O)O)sc2C)cc1 17077459 JBFIHZXVHSVXNK-UHFFFAOYSA-N 378.519 4.217 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)NC3CCCC3)n2)cc1Cl 17120687 PVHHRDTXGXPGQA-UHFFFAOYSA-N 392.912 4.350 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 20111789 BUVVWUPKHJSIAW-UHFFFAOYSA-N 397.452 4.456 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)NCC2 20507132 KOYWTXBINRJTAB-IBGZPJMESA-N 376.294 4.482 0 40 GIAB biogenic,in-vitro O=C(c1ccc(F)c(F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605656 CHXIXDUHQXGKFY-UHFFFAOYSA-N 399.466 4.046 0 40 GIAB O[C@@H](CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 22877395 YEGFQLOUOVDCEQ-QHCPKHFHSA-N 384.951 4.070 0 40 GIAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC[C@@H]1c1cccs1 24371441 AWTUAWHFERQWAV-CYBMUJFWSA-N 377.409 4.173 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H]1c1ccc(F)cc1 25372460 GZXMTARANHKOFJ-INIZCTEOSA-N 384.270 4.114 0 40 GIAB Cc1ccc2oc(C(=O)NC[C@@H](c3ccccc3)N3CCCCC3)cc(=O)c2c1 28292272 GEPIKBDPNVURRU-FQEVSTJZSA-N 390.483 4.058 0 40 GIAB CN1CCN(C(=O)CCCc2nc3ccccc3s2)[C@@H](c2ccccc2)C1 30029197 IJFHFAHTVLTIJJ-LJQANCHMSA-N 379.529 4.134 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc2c(=O)n(-c3ccccc3)cnc2c1 32070923 PCAIJJBNOJDORS-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)s3)ns2)cc1 32593812 KZSKJQWCWRBPBU-UHFFFAOYSA-N 396.291 4.290 0 40 GIAB CN(Cc1ccco1)C(=O)Cc1csc(COc2ccc(Cl)cc2)n1 32836684 NWZAXAKJHWTKEI-UHFFFAOYSA-N 376.865 4.170 0 40 GIAB COC(=O)c1c(CN2CC=C(c3ccc(O)cc3)CC2)nc2ccccc2c1C 32851119 IBCCHNFVOMTABJ-UHFFFAOYSA-N 388.467 4.325 0 40 GIAB O=C(COc1cccc(-c2noc(-c3cccs3)n2)c1)NCc1ccccc1 33327447 UKBDXGWSDCVFOK-UHFFFAOYSA-N 391.452 4.160 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(Br)c(Cl)[nH]1)CC3 36390768 AOFOQGNCDCCTER-UHFFFAOYSA-N 392.684 4.419 0 40 GIAB O=C1CCCN1c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 38755309 NIIQTSYHKBHNRC-UHFFFAOYSA-N 399.299 4.062 0 40 GIAB CC1=NN(c2ccc(C(=O)NCc3csc(Br)c3)cc2)CC1 40134173 KBVDEBOAPJGKBB-UHFFFAOYSA-N 378.295 4.027 0 40 GIAB Cn1ccnc1COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1 40135169 RSOAAHUSRTZVCI-UHFFFAOYSA-N 388.471 4.442 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1ccc2ccccc2c1 40159964 CXFRJZMRSZVGBV-HNAYVOBHSA-N 378.497 4.383 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(Cn2ccnc2C)cc1 44856266 RMYVLZUCYJWXLW-QFIPXVFZSA-N 375.472 4.056 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2c(C)cc(N)cc2C)c(Br)c1 45890342 VRVLMRWBZAXYJW-UHFFFAOYSA-N 377.282 4.282 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2cccc(NC(C)=O)c2)ccc1OCC(C)C 48264290 LCCHNVOEHCSMQX-OAHLLOKOSA-N 384.476 4.179 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3csc(Nc4ncccn4)n3)c2)cs1 49032245 SNYQJYGQVNXNCG-UHFFFAOYSA-N 394.485 4.361 0 40 GIAB O=C(/C=C/c1ccccc1)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315271 VOEDWTJFTICMTG-IZZDOVSWSA-N 390.317 4.392 0 40 GIAB O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc(Cl)ccc2o1 54147550 VRQPHEIMDABFMA-UHFFFAOYSA-N 389.282 4.422 0 40 GIAB biogenic CCc1ccc2c(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc(=O)oc2c1 57457208 FMOYXLYYMDPDTG-HXUWFJFHSA-N 391.467 4.464 0 40 GIAB O=C(Nc1cccc(COCc2ccco2)c1)N1CCC[C@@H](N2CCCC2)C1 58280825 LLERSDBTSMMLNG-HXUWFJFHSA-N 383.492 4.089 0 40 GIAB C[C@H]1CCCN(Cc2ccc(CNC(=O)c3coc(Br)c3)cc2)C1 58949421 PAUNOIYPURAIQP-AWEZNQCLSA-N 391.309 4.204 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cccc(C(F)(F)F)c2)cc1F 60046931 WHHCQXOVICPRBS-UHFFFAOYSA-N 377.341 4.269 0 40 GIAB Cc1cccc(C)c1OCC(=O)NC1CCN(c2nc3ccccc3s2)CC1 64457760 VOEIIHYDWHOJNB-UHFFFAOYSA-N 395.528 4.077 0 40 GIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cc(C)ccc2C)c1 67246400 NVUQFQFIQWKGKS-UHFFFAOYSA-N 390.487 4.168 0 40 GIAB Clc1cccc(-c2nnn3c2nc(N2CCSCC2)c2ccccc23)c1 67262694 YIMPYFIVGHGLGC-UHFFFAOYSA-N 381.892 4.151 0 40 GIAB O=C(NCc1ccco1)c1cc2ccccc2o/c1=N\c1cc(F)ccc1F 67295446 AONLILPZDYNVJK-DAFNUICNSA-N 380.350 4.466 0 40 GIAB COc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccc(Cl)cc3)n2)cc1 67898810 KLPJNXARUYDJMY-FQEVSTJZSA-N 383.879 4.312 0 40 GIAB biogenic,in-vitro CC(C)N(CC(F)(F)F)C(=O)CN1CCC(c2cc3ccccc3[nH]2)CC1 69414268 UXGCMHDBUAOYHB-UHFFFAOYSA-N 381.442 4.147 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4ccc(Cl)cc4Cl)oc3c2)C1 70461382 LVROPLYICDKBRB-SECBINFHSA-N 391.210 4.239 0 40 GIAB CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NCc1ccc(Oc2ccccc2)cc1 78603379 IQUGNTQPGGZCSM-IBGZPJMESA-N 398.528 4.043 0 40 GIAB Cc1nc(-c2nc[nH]n2)sc1C(=O)OC(c1ccccc1)c1ccccc1 78874224 HZGGBQKZTGJJGC-UHFFFAOYSA-N 376.441 4.183 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H]1CCN(C(C)C)C1 84064622 AMHRMNSHAWDROM-OAHLLOKOSA-N 397.466 4.350 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CC(=O)NCCc1ccc(F)cc1)c1ccccc1 84200492 WXPPTDIWBSJXPM-LJQANCHMSA-N 386.467 4.141 0 40 GIAB CCN(CC)[C@@H](CNC(=O)Cc1ccc(Cl)nc1C)c1ccccc1Cl 89967813 ZBMJWKLKRFXXDK-SFHVURJKSA-N 394.346 4.439 0 40 GIAB COC(=O)C[C@@H](CC(C)C)c1oc(CSc2ccccc2)cc(=O)c1O 95477332 HSTQQEDMEAHHQQ-CQSZACIVSA-N 376.474 4.331 0 40 GIAB CNC(=O)C[C@@H]1CC2(CCN(Cc3ccc(C)s3)CC2)Oc2ccccc21 96053256 JZKXRUGGLBOYMN-QGZVFWFLSA-N 384.545 4.094 0 40 GIAB O=C1Nc2ccccc2/C1=C/c1sc(N2CCOCC2)nc1-c1ccccc1 96663090 HBBZRWATMVEWOS-VKAVYKQESA-N 389.480 4.139 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2 100166418 HJHVGMWOTCAPKS-OALUTQOASA-N 394.446 4.061 0 40 GIAB COc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC 100835160 QJVWJKZXESUFBZ-INIZCTEOSA-N 398.850 4.013 0 40 GIAB Cc1cc(N2CCOCC2)ccc1NC(=O)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)C(C)C 101910244 NOIGTULNGUCVMD-UFYCRDLUSA-N 383.536 4.286 0 40 GIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccccc1Cl 103474183 WFKLMZRBIGXOCP-INIZCTEOSA-N 393.295 4.097 0 40 GIAB Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cnn1C 118916045 FDNKFHFLLFZZSM-OICSPEQSSA-N 398.591 4.486 0 40 GIAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC(Oc2nccs2)C1 208031684 QHLDNAZVDOVYEH-UHFFFAOYSA-N 390.814 4.038 0 40 GIAB Cc1ccc(CCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 219682802 KXFZURNKTWFQLO-HNNXBMFYSA-N 376.294 4.274 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C(C)C 223221645 DWQLRNBIXJMGOX-NHCUHLMSSA-N 399.608 4.005 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2Cl)cc1 224546220 QOFHKYPCYHFHFE-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C 224895991 RQDBYOWFGZTBBG-UHFFFAOYSA-N 375.368 4.011 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225732688 CQYDVFFGNFPSDV-HNNXBMFYSA-N 396.434 4.263 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 243034541 ICAKKWWFULODBG-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)c3ccc(C)cc3)CCO2)n1 257221825 DQRHSHPSGFGUTM-OAQYLSRUSA-N 391.471 4.130 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)cn1 257241739 HZKWEBBTFLETBY-LJQANCHMSA-N 396.878 4.385 0 40 GIAB COc1cc(C)ccc1CN1CCC[C@@H](c2cccc(Nc3cnccn3)n2)C1 257287745 PRIBYCZFXXYION-GOSISDBHSA-N 389.503 4.312 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306131603 KJSZVKYDUOSNIS-NRFANRHFSA-N 397.482 4.120 0 40 GIAB Cc1ccccc1OCC(=O)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390829991 HZZBGRUGIOHQLX-UHFFFAOYSA-N 395.425 4.061 0 40 GIAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(Br)c1 408701472 YLTUDBDYGMCGHR-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB C[C@H]1CC(=O)c2cc(-c3ccc(Br)cc3)n(CCC(=O)O)c2C1 504018539 RLTPOPHVZWHDSE-LLVKDONJSA-N 376.250 4.157 0 40 GIAB CN1C(=O)COc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc21 524749954 WWQNHCPCOMJCCX-UHFFFAOYSA-N 389.455 4.044 0 40 GIAB Cn1nccc1-c1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)cn1 575618632 AIMWQVRLCFFYLA-UHFFFAOYSA-N 394.906 4.264 0 40 GIAB Cc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc(-c3cccs3)on2)C1 575618933 XQKMNGRWHLYKIZ-CQSZACIVSA-N 378.457 4.148 0 40 GIAB CO[C@H]1CC[C@@H](C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)C1 622787265 HRNFPLDWSRGZGG-KDOFPFPSSA-N 389.293 4.192 0 40 GIAB Cc1ccc(N(C(=O)C[C@@H](n2cccn2)C(F)(F)F)C2CCCCC2)nc1 622798378 XTECQGCLNRNYLG-MRXNPFEDSA-N 380.414 4.446 0 40 GIAB O=C(Nc1ccc(Oc2cccnc2)cc1)N1CC2(CCOCC2)[C@H]1C1CC1 653163121 JBNLRYIFGTWTHG-HXUWFJFHSA-N 379.460 4.297 0 40 GIAB O=C(N[C@@H]1C[C@@]1(F)c1ccccc1)N1CCC(c2ccc3cccnc3n2)CC1 656118573 MVEUJMZSDXQHMY-NFBKMPQASA-N 390.462 4.156 0 40 GIAB COc1cccc2c1[C@H](C(=O)N1CCOc3c1cccc3C(F)(F)F)CC2 1530570509 WGPQCQZOWKPJTG-CYBMUJFWSA-N 377.362 4.169 0 40 GIAB Cc1noc(C)c1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615160001 WLNGCZIYYNWHMK-PMACEKPBSA-N 385.483 4.022 0 40 GIAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)C(C)C)c3ccccc32)c1 811924 RLQZHOYRRMHCDS-UHFFFAOYSA-N 380.444 4.136 0 40 GIAB COc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c1 876770 HWDVZRGPXKJNCR-QOCHGBHMSA-N 393.424 4.088 0 40 GIAB CCCc1cc(=O)n2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2n1 938242 XIALJHMIGDVWEM-UHFFFAOYSA-N 382.272 4.268 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 971747 SGIPDYFMAYJLQW-UHFFFAOYSA-N 390.826 4.322 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1 1344932 BPXSPJWBFHJQIQ-HUUCEWRRSA-N 393.478 4.294 0 40 GIAB Cc1cc(OCCCC(=O)Nc2nnc([C@@H]3CCCO3)s2)cc(C)c1Cl 1787164 ZWJFDBNQDPALHD-AWEZNQCLSA-N 395.912 4.458 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1ccc(C)o1)NC(=O)c1ccccc1 2152385 CMHKVKLNIZYMPD-RGEXLXHISA-N 376.412 4.006 0 40 GIAB COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=O)cc(OC)c1OC 2160485 PVYDPYYHBJVCSJ-UHFFFAOYSA-N 385.199 4.051 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(I)cc1 2663128 JADKIXLVECCOKS-INIZCTEOSA-N 377.225 4.099 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)NC[C@H](c1ccco1)N1CCCCC1 3413690 PKVJKEAMWZANQA-QGZVFWFLSA-N 380.410 4.184 0 40 GIAB Cc1ccc(CNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3444842 FSYBDEFYUTUJNC-UHFFFAOYSA-N 377.415 4.060 0 40 GIAB CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1cccc2ccccc12 3451480 BVYSIRZSEZFTES-UHFFFAOYSA-N 382.847 4.285 0 40 GIAB CSc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 3531038 NDPZQPGSYZENAZ-SFHVURJKSA-N 396.443 4.479 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)cc1 4176019 GSLWDGYKJRZXJQ-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB O=C(NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1)c1cccc(F)c1 4315789 YGLPHJRGSSLTPA-UHFFFAOYSA-N 375.856 4.391 0 40 GIAB COc1ccccc1-c1ccc(SCC(=O)NCc2ccc(Cl)cc2)nn1 4356221 JWLMWMJFCPHYDC-UHFFFAOYSA-N 399.903 4.214 0 40 GIAB O=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)OCCO2 4540178 XHCUGFAGMQAQOK-UHFFFAOYSA-N 391.246 4.082 0 40 GIAB COCCNc1c(-c2cc3ccc(C)c(C)c3[nH]c2=O)nc2ccc(Cl)cn12 4847644 CZTHRPNDRFKHFN-UHFFFAOYSA-N 396.878 4.171 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccccc1F 4997102 PKKCKPGLERGBFZ-NSHDSACASA-N 382.420 4.476 0 40 GIAB COc1ccc(OC)c(-c2nc(Nc3ccccc3F)sc2CC(=O)O)c1 5023170 OXOBCJRBKXIDPF-UHFFFAOYSA-N 388.420 4.337 0 40 GIAB O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2nc3ccccc3n12 5125937 MWRZJWXMPILYPR-KGENOOAVSA-N 384.460 4.036 0 40 GIAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(OC)c1OC 5230047 VCXWGCMTFSTKTK-BOPFTXTBSA-N 395.455 4.354 0 40 GIAB CC(C)CCSc1nc2ccccc2n1Cc1cc(=O)n2ccsc2n1 5268172 XAJXORZBKRPEIC-UHFFFAOYSA-N 384.530 4.292 0 40 GIAB CCOc1cc(C(=O)NCc2ccc(Cl)cc2)cc(OCC)c1OCC 6047778 QQAOTJBUTUBIRX-UHFFFAOYSA-N 377.868 4.466 0 40 GIAB COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 6055827 RXSRDVZMCIWXNR-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccs2)cs1 6590706 BPGBOHDCGWSCOQ-SFHVURJKSA-N 399.541 4.194 0 40 GIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2Sc2ccccc2)C1=O 6731664 KEWDTAQBRSTECB-VLURKWGBSA-N 399.493 4.436 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1-n1cccc1 6806970 CSXJAIXNDORUTB-UHFFFAOYSA-N 376.847 4.246 0 40 GIAB O=c1cc(-c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2o1 6843650 SKDSXTVTNOPFMF-UHFFFAOYSA-N 396.395 4.367 0 40 GIAB CC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 6905968 UMCVVQDHCSSWNB-INIZCTEOSA-N 384.863 4.034 0 40 GIAB Cc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 6936678 HPXBKXYEMQVZPL-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(O[C@H](C)CC)cc2)C1=O 7071387 UAVQZERGUJBFEX-VWSNEOMBSA-N 391.489 4.242 0 40 GIAB C[C@H](NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1)c1cc2ccccc2o1 7806702 KBWKEASUVSKMDJ-WMZOPIPTSA-N 398.528 4.353 0 40 GIAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 8290066 CEOMHBXVXMKNHM-UHFFFAOYSA-N 393.487 4.183 0 40 GIAB CCOc1cc(C(=O)N[C@H](C)c2cccs2)cc(Br)c1OC 8316122 LUBWTCQWDSHJNZ-SNVBAGLBSA-N 384.295 4.409 0 40 GIAB Cc1[nH]c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc1Cc1ccccc1 8724980 VBZWEPUHMGEAMT-HNNXBMFYSA-N 377.513 4.379 0 40 GIAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)cccc2Cl)C1=O 8936783 YGMFRTLOLGOMKJ-GOSISDBHSA-N 398.768 4.048 0 40 GIAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C)c3ccccn23)c1 9316473 NMSCJYDWYAAWDG-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1N1CCCC1=O 11763502 OJRINFXLRIYOBE-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB Cc1c(-c2ccccc2)n[nH]c1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1 12116831 ZBJIENIYYXDJSD-UHFFFAOYSA-N 375.407 4.021 0 40 GIAB COc1ccc2nc(SCC(=O)N(C)Cc3ccc(Cl)s3)[nH]c2c1 12530637 CMXPTFFXIJOERR-UHFFFAOYSA-N 381.910 4.037 0 40 GIAB Cc1ccc(-n2c(C)nn(CN3CCN(c4cccc(C)c4)CC3)c2=S)cc1 12554819 MOBDEXBRJYWCNU-UHFFFAOYSA-N 393.560 4.108 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccccc2N2CCCCC2)cc1 12606759 ZTQPEWJSBMYYPT-GOSISDBHSA-N 381.520 4.145 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1Cl 12737795 ITOSPQJBFFUNNZ-GFCCVEGCSA-N 379.243 4.142 0 40 GIAB Cc1sc2nc(-c3ccc(C(=O)NCCCOC(C)C)cc3)nc(N)c2c1C 12748254 JMYPCLJJSCUGFQ-UHFFFAOYSA-N 398.532 4.102 0 40 GIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)NCCc1ccccc1 12795960 KMAXKILRLZPXGB-UHFFFAOYSA-N 394.302 4.206 0 40 GIAB CCOCc1c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)oc2ccccc12 12799327 MAHWRXQLTQYTSG-UHFFFAOYSA-N 395.455 4.185 0 40 GIAB C[C@H](NS(=O)(=O)c1ccsc1C(=O)O)c1ccc(-c2ccccc2)cc1 12821845 VWUWWSULENDCJN-ZDUSSCGKSA-N 387.482 4.153 0 40 GIAB CCc1ccc(-c2nc(C)c(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)s2)cc1 12919680 ACFLUTXWIMRLGP-UHFFFAOYSA-N 378.457 4.103 0 40 GIAB CCN(CC)C(=O)C(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12 14136052 DMSYBJUKLXNPTC-UHFFFAOYSA-N 378.472 4.080 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc1 14164598 PQZGMBRSLSDNSB-FQEVSTJZSA-N 391.920 4.080 0 40 GIAB O=C(/C=C/c1ccccc1Br)Nc1cccc(N2CCCC2=O)c1 15176705 ZSYLXWUTVYVVOG-ZHACJKMWSA-N 385.261 4.228 0 40 GIAB CCCCC(=O)Nc1ccccc1SCc1cc(=O)n2c(C)csc2n1 15731993 DHKUUFICKWHFDK-UHFFFAOYSA-N 387.530 4.485 0 40 GIAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1C1CC1 16843338 QSLMAZLJSVFUOE-UHFFFAOYSA-N 382.470 4.135 0 40 GIAB Cc1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)sc2c1 17122151 VIFRJEWQTZAIHG-UHFFFAOYSA-N 398.469 4.088 0 40 GIAB COCCCNc1nc(Nc2cccc(C)c2)c2cnn(-c3ccccc3)c2n1 17135437 SAJHWGWHTNZYFQ-UHFFFAOYSA-N 388.475 4.316 0 40 GIAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)NC2CCCCC2)C1)NC1CCCCC1 18206972 CIQGCJUDSYLVNW-HDICACEKSA-N 392.588 4.057 0 40 GIAB C[C@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)[C@@H]2C1 18241761 BHABKFZVSPMSAA-IACUBPJLSA-N 387.819 4.078 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1 19081157 ZWWGPGRBZARLMR-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB CC(C)Oc1ccc(CN2CC[C@H](c3c(C(N)=O)sc4ncccc34)C2)cc1 19702567 BJZHYLHWVKQVBK-INIZCTEOSA-N 395.528 4.172 0 40 GIAB Cc1nccn1[C@H](C(=O)NCC1(c2ccccc2Cl)CC1)c1ccccc1 19718829 VWMBOUFKGGKPHP-FQEVSTJZSA-N 379.891 4.282 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937617 OZBVQSDFOOFNLU-UHFFFAOYSA-N 388.254 4.233 0 40 GIAB O=C(COCc1cc(-c2ccco2)on1)Nc1cc(-c2cccc(Cl)c2)no1 20437551 CQZODKNVJVVFGJ-UHFFFAOYSA-N 399.790 4.398 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1Cl 20453044 BCQYRXJTCSAHNH-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2cccc(Cl)c2)cc1 20732299 RNATXHCVNHBWFV-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N2c3ccccc3C[C@H]2C)cc1 21247996 GIURGBJVOLKHJU-OAHLLOKOSA-N 376.456 4.391 0 40 GIAB Cc1ccc2nc(COC(=O)[C@H](c3ccc(Cl)cc3)C(C)C)cc(=O)n2c1 21990467 NFKNFVVNDLTKIK-FQEVSTJZSA-N 384.863 4.139 0 40 GIAB COc1ccc(OC)c(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 22250995 KTRFJSCGDDGBCK-UHFFFAOYSA-N 375.468 4.475 0 40 GIAB CC(C)n1nccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 22292275 BUCVPRJDHUIODP-LJQANCHMSA-N 375.428 4.171 0 40 GIAB COc1ccc(CCNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1 22410932 KUSNTYNZCAZECU-UHFFFAOYSA-N 393.487 4.160 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCC1CCN(C2CCCC2)CC1 23127975 VDBGRBBUSIGPGL-UHFFFAOYSA-N 385.335 4.143 0 40 GIAB Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 23844747 RVDRKMWBDWIERA-UHFFFAOYSA-N 393.770 4.166 0 40 GIAB CN(C(=O)c1cccc(I)c1)c1nc2ccccc2s1 25062930 NPYLFUHNPCDQET-UHFFFAOYSA-N 394.237 4.178 0 40 GIAB Nc1nc(CSc2ccc(C(F)(F)F)cn2)nc(Nc2ccc(F)cc2)n1 26267930 RCCWTZVGHXAFEE-UHFFFAOYSA-N 396.373 4.043 0 40 GIAB Cc1ccc(OCCC(=O)N(C)Cc2nc3ccccc3n2C(F)F)c(C)c1 29823799 YGXJPJGDDIRSFK-UHFFFAOYSA-N 387.430 4.476 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(-n2cnnc2)c1 32646850 MXQYPFJCMSADHZ-CQSZACIVSA-N 384.867 4.452 0 40 GIAB COc1cc(CN(C(=O)NCc2ccc(C)cc2)C2CC2)ccc1OC(F)F 32754909 XCGPKSKDOGACHG-UHFFFAOYSA-N 390.430 4.479 0 40 GIAB Cc1ccc2cc(COC(=O)[C@@H](C)NC(=O)c3ccccc3)c(Cl)nc2c1 32910518 USHGHZLZFHUUQR-CQSZACIVSA-N 382.847 4.058 0 40 GIAB CCn1ncc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1C 36614201 KXVFDXNVDJMZRL-UHFFFAOYSA-N 379.361 4.438 0 40 GIAB CCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc2ccccc2c1 39986761 SCFHSZIUDPFKET-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCCc1cccc(Cl)c1 40023923 LZGAZWNLGUWUOA-UHFFFAOYSA-N 376.884 4.131 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)Cc1csc(-n2c(C)ccc2C)n1 40132105 FOBBONNBEKJPKJ-UHFFFAOYSA-N 381.501 4.081 0 40 GIAB N[C@@H](CC(=O)O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 44216289 KYSDMSUOMNGPCH-FQEVSTJZSA-N 377.440 4.319 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3cc(-c4csc(C)n4)c[nH]3)CC2)cc1 49275770 VGRNPKVMDNEZOX-UHFFFAOYSA-N 379.485 4.385 0 40 GIAB CN(C)S(=O)(=O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 59417624 LIIUVAHPPDNHHM-UHFFFAOYSA-N 398.962 4.492 0 40 GIAB O=C([C@@H]1CC(c2ccc(Cl)s2)=NO1)N1CCC[C@H]1c1cccc(F)c1 95364884 NDZMTQRSASWBAW-GJZGRUSLSA-N 378.856 4.397 0 40 GIAB O=C(Nc1cnc2c(c1)COCC2)c1cc(-c2cccnc2)nc2ccccc12 95464461 WVDVTBPDZMQLLI-UHFFFAOYSA-N 382.423 4.017 0 40 GIAB O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1ccc(O)cc1 95477284 OCWMKGPXXYPHPC-IBGZPJMESA-N 382.891 4.380 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(Cc4nccs4)CC3)cc21 96099927 BEFQNELEUFGRHM-UHFFFAOYSA-N 389.528 4.471 0 40 GIAB C[C@@H](NC(=O)Nc1cnc(Cl)c(Br)c1)c1ccc2c(c1)OCO2 97455774 UXPYSVRTMRCVNI-MRVPVSSYSA-N 398.644 4.109 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 205621684 GPQIVQPQIKTRGO-RGEXLXHISA-N 376.412 4.006 0 40 GIAB CCOC(=O)c1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1C 218923331 KNPBPHXDRSMIIA-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 222610822 JCIDOOAQQSHHTO-OFNKIYASSA-N 394.559 4.302 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Oc1cccc2ccccc12)c1ccc2c(c1)OCCO2 222701062 ALZWFWWFZLKUQQ-JKSUJKDBSA-N 377.440 4.256 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 223880419 GYMYSPMNSYAWTJ-GOSISDBHSA-N 398.522 4.264 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Cc2ccncc2)cc1 224158603 WJZOQSIPXSFFFH-QFIPXVFZSA-N 376.456 4.477 0 40 GIAB CCC(CC)NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224337538 JDOHOQFXSOOTLE-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 224374511 UWWXWOJEGRADLP-QZTJIDSGSA-N 385.504 4.478 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 225489090 MHCGSBXQOMBZDE-KNQAVFIVSA-N 396.531 4.096 0 40 GIAB O=C(Cn1ccc(=O)c2cc(F)ccc21)Nc1cc(C(F)(F)F)ccc1Cl 225750576 PLWWNYMTTIVILB-UHFFFAOYSA-N 398.743 4.452 0 40 GIAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OC)c1 225818563 MQEPPGHKZQIWOT-YCRPNKLZSA-N 379.497 4.430 0 40 GIAB COc1ccc(NC(=O)C2(C)COC3(CCCCC3)OC2)cc1C(F)(F)F 225953640 QWXMFUJQYLENIA-UHFFFAOYSA-N 387.398 4.366 0 40 GIAB Cc1noc(C)c1-c1cnc(C[C@@H]2CCN(Cc3ccc4cc[nH]c4c3)C2)cn1 257298949 ROAJKCBDMRFQIF-SFHVURJKSA-N 387.487 4.294 0 40 GIAB CCCN1C(=O)/C(=C/c2c(OCC)ccc3ccc(OCC)cc23)NC1=S 409077293 DBIIKXFPJNRCKC-AQTBWJFISA-N 384.501 4.105 0 40 GIAB COc1ccc(CC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)cc1 1615153294 BQKIIQBRZVKILX-GCJKJVERSA-N 396.506 4.283 0 40 GIAB Brc1cnccc1O[C@H]1CCN(c2nc3ccccc3s2)C1 1775974567 JVCRQTZDCNSJNG-NSHDSACASA-N 376.279 4.112 0 40 GIAB Cc1ccccc1NCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 701919 YXTIBCSEWHZUEM-MXXWWZHRSA-N 394.474 4.257 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1nnc(Cc2ccc(Cl)cc2)s1 947358 AUUMTFLIJADQEL-UHFFFAOYSA-N 394.283 4.453 0 40 GIAB CNC(=O)CN1c2ccccc2C(C)(C)[C@]12C=Cc1c(ccc3ccccc13)O2 1086439 RZQMOBQJHLCVOO-RUZDIDTESA-N 384.479 4.486 0 40 GIAB O=c1c(-c2cccc3ccccc23)[n+]([O-])c2ccccc2n1OCc1ccccc1 1253893 QLLBROZFXUNYEY-UHFFFAOYSA-N 394.430 4.084 0 40 GIAB CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1318236 LNQFXEKUXJUUMN-LBGHYRSJSA-N 376.537 4.138 0 40 GIAB in-vitro COc1ccc(-c2cc3nc4c(c(N5C[C@@H](C)C[C@H](C)C5)n3n2)CCC4)cc1 1340943 HMRYWIDYNFHTOD-HOTGVXAUSA-N 376.504 4.376 0 40 GIAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1 2474724 WWXVAYXDVMAHPU-IAGOWNOFSA-N 392.425 4.478 0 40 GIAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1 2493304 BOUOPMCTYAAKCQ-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB Cc1nn(C[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c(C)c1Br 2794783 DMNFBICSSWEMEU-QMMMGPOBSA-N 388.668 4.330 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1c(F)cccc1F 3235591 JWRDKXIYHDTPJQ-UHFFFAOYSA-N 381.378 4.279 0 40 GIAB Cc1ccc(C)c(OCCOC(=O)C(O)(c2ccccc2)c2ccccc2)c1 3433590 PUARRBAMRFEIDT-UHFFFAOYSA-N 376.452 4.162 0 40 GIAB O=C(NCCc1csc(-c2cccc(F)c2)n1)c1cc2ccccc2oc1=O 4375408 LXUGGNGFQAEZMZ-UHFFFAOYSA-N 394.427 4.028 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 4543966 VXDFWEUVHOZPNW-UHFFFAOYSA-N 398.217 4.277 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(OC)cc1 4732729 SKVYOCIHLUQDIF-WOJBJXKFSA-N 376.460 4.073 0 40 GIAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 5085887 FAQKENBFIOJUNB-FLSMSTFGSA-N 397.540 4.039 0 40 GIAB C[C@@H](O)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cc1ccccc1 5268858 HETZHJZRSYALAW-QGZVFWFLSA-N 385.467 4.319 0 40 GIAB CCCCCCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccccc1 5782616 OFMCEHSDCLAWAC-FXBPSFAMSA-N 380.488 4.163 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccc(Br)o1 6066135 YRTMFXGEEAAVSP-RMKNXTFCSA-N 393.233 4.400 0 40 GIAB Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)n1Cc1ccccc1 6531862 GPQRTLYZQPMEKN-UHFFFAOYSA-N 380.517 4.363 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)C[C@H]1Sc2ccccc2NC1=O 6601165 PQRITYFUMRNXSD-OAHLLOKOSA-N 395.311 4.455 0 40 GIAB COc1cccc(CN(C)C(=O)c2ccccc2C(=O)c2ccccc2)c1OC 6650816 MTGQOQXVBCDGME-UHFFFAOYSA-N 389.451 4.207 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)[C@H]1C[C@H]1C 6859982 FAEDMFOZOMROBO-WBMJQRKESA-N 378.881 4.044 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(CC)c3ccccc23)C1=O 6939097 LUQMHOJHLDAMCE-NWRYFCBHSA-N 386.473 4.039 0 40 GIAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(C)cc1 6960807 QCRIVTZEOCRZPE-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB CC(C)(C)c1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1 7060865 HRABNXIJNYDXJW-UHFFFAOYSA-N 375.428 4.079 0 40 GIAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCCC4)o3)cc2C1 7130409 BSYFAMJEUZPYNV-VXGBXAGGSA-N 377.535 4.026 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCNC1=O 7259610 UKMVTZRPKLZTGX-CQSZACIVSA-N 393.468 4.041 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)C(=O)c1c(-c2ccccc2)cc2ccccn12 7604341 VOZBTWZDVUQLTQ-UHFFFAOYSA-N 384.391 4.156 0 40 GIAB COc1cc(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(OC)cc1Cl 8040974 JIPMXADXNVRBMW-UHFFFAOYSA-N 399.896 4.290 0 40 GIAB O=S(=O)(c1ccccc1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8514400 GMPQMJKKWIJAAN-INIZCTEOSA-N 393.892 4.027 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810133 HGWNETVWCKXFAY-UHFFFAOYSA-N 398.887 4.200 0 40 GIAB COc1cc(C=O)cc(Cl)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 9232144 FOVZTBKQYXOJFB-UHFFFAOYSA-N 387.741 4.197 0 40 GIAB Cc1ccc(-n2c(S)nnc2-c2cc(Br)ccc2O)c(C)c1 9234779 OYYAQDQDQJASSK-UHFFFAOYSA-N 376.279 4.308 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)C3CCCCC3)cc2c1 9498116 VURFUIXQQHOGCR-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)c1 10543951 FZFSMPYJNPHLSD-CQSZACIVSA-N 382.323 4.247 0 40 GIAB CSc1ccc(CN(C)C(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 11518854 UXIDFMUKWYWYQX-UHFFFAOYSA-N 395.528 4.425 0 40 GIAB C[C@H](NC(=O)[C@@H](c1ccccc1)C1CCCC1)c1nc(-c2cccnc2)n[nH]1 12114771 PYRZRIURCQKAIK-KXBFYZLASA-N 375.476 4.018 0 40 GIAB CCOc1cc(CCC(=O)N[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)on1 12162445 CVEIZZRFKMCLQU-VKGYTVAMSA-N 398.503 4.103 0 40 GIAB CC[C@@H](CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 12239830 UNGUNQZVTACLJX-IBGZPJMESA-N 385.577 4.350 0 40 GIAB O=S(=O)(NCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)CCC2 12568981 WGZVFCGDTSXNNC-UHFFFAOYSA-N 377.509 4.286 0 40 GIAB CC[C@@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccc(C)cc1 12758585 DPNFBCGECLDRPR-HXUWFJFHSA-N 375.472 4.248 0 40 GIAB CC(=O)c1ccc(N(Cc2c(C)noc2C)S(=O)(=O)c2ccc(C)cc2)cc1 12814091 BGOCMSVAIVYOJP-UHFFFAOYSA-N 398.484 4.198 0 40 GIAB O=c1oc(-c2cccs2)nn1CN1CCC(c2nc3ccccc3s2)CC1 12886215 YMKDZEVPAIWWAR-UHFFFAOYSA-N 398.513 4.012 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(Oc3ccccc3C(=O)OC)c2c1C 12888569 SDDIJKQFQXEEHC-UHFFFAOYSA-N 386.429 4.064 0 40 GIAB CC(=O)c1ccc(OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 12919859 XVUKMOJYXSQDLK-UHFFFAOYSA-N 383.831 4.498 0 40 GIAB CC(=O)c1ccccc1OCCCN1CCN(c2nsc3ccccc23)CC1 13690165 SSGFBXSXPLMGQZ-UHFFFAOYSA-N 395.528 4.090 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1nc(-c2ccccc2)cs1 14245760 APPAXCYRYBFICV-UHFFFAOYSA-N 379.441 4.137 0 40 GIAB O=S(=O)(N[C@@H]1CCSc2ccc(F)cc21)c1ccc(Cl)cc1F 15360004 JVWWFNFVXDEKDP-CYBMUJFWSA-N 375.849 4.134 0 40 GIAB COc1cc(OC)c(C(=O)Nc2ccc3nc(SC)sc3c2)cc1OC 15896756 JXJJOICGBWLVAE-UHFFFAOYSA-N 390.486 4.296 0 40 GIAB CSc1ccc(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 16083851 SGMRURXPIAPPGO-UHFFFAOYSA-N 375.437 4.248 0 40 GIAB Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(Cc2ccc(Cl)cc2)n1 17077884 IVCABOZABSDQBN-UHFFFAOYSA-N 380.883 4.003 0 40 GIAB CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCCC[C@H]3CCN3CCCC3)c2C1 19082421 VOYVVTFATHRADG-MSOLQXFVSA-N 387.568 4.306 0 40 GIAB O=C1CC2(CCC(NC(=O)c3cccc4ncccc34)CC2)Oc2ccccc21 19374556 FQFHVKCBTUEJHD-UHFFFAOYSA-N 386.451 4.311 0 40 GIAB CNc1cc(C2CCN(Cc3ccc(F)cc3)CC2)nc(-c2ccncc2)n1 19592295 GEOMUKIGBGBWAC-UHFFFAOYSA-N 377.467 4.099 0 40 GIAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3snnc3C)c2)cc1 19690711 ISUQUMGZCNZZFA-IBGZPJMESA-N 394.500 4.203 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)s1 19796596 AZKLQKWRKYVQSA-GFCCVEGCSA-N 393.468 4.399 0 40 GIAB Cc1cccc(N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)c1C 19908922 YSSLSXOLYWOORO-QHCPKHFHSA-N 390.527 4.019 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1 20733712 TZWDLZPHDJNQIZ-UHFFFAOYSA-N 399.494 4.305 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cn2ccc3cc(Br)ccc32)c1 20737827 UBNPTQKXJONQFO-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB Oc1nc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2cc(Cl)ccc12 21867694 CBDLCVLQMHYTEL-QGZVFWFLSA-N 397.862 4.097 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(Cc2ccsc2)CC1 22914263 DCEYLBVPRFMZNN-CYBMUJFWSA-N 398.359 4.200 0 40 GIAB CCOc1ccc(-c2nc(CSc3nc4c(c(=O)[nH]3)CCCC4)c(C)o2)cc1 23126194 FRALXFGKYNOISK-UHFFFAOYSA-N 397.500 4.303 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(C)=O)cc1Br 24748169 HHXBJKVSVVSTFO-UHFFFAOYSA-N 376.250 4.232 0 40 GIAB CCOCc1c(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)oc2ccccc12 24756888 IMNAHLBTAWPEMK-UHFFFAOYSA-N 394.471 4.494 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c12 25176364 CKBJUJZBOVABGU-UHFFFAOYSA-N 399.410 4.288 0 40 GIAB O=S(=O)(Nc1ccccc1-c1nc(C2CC2)n[nH]1)c1ccc2c(c1)CCCC2 26541421 YSPCGZNXHKLJGZ-UHFFFAOYSA-N 394.500 4.029 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(CSc3nnc4ccccn34)cc2)cc1 32324230 BOGAHNLLDYPNBA-UHFFFAOYSA-N 395.509 4.163 0 40 GIAB COc1cc([C@H](C)NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)ccc1OCC(C)C 32830892 HCLKQZLXUKBSGT-UBLGTCEWSA-N 387.520 4.303 0 40 GIAB CC(=O)Nc1ccc2c(CN(C)Cc3ccc([C@@H]4C[C@H]4C)o3)cc(=O)oc2c1 32844972 GSQMQZZPHYUAPL-BFUOFWGJSA-N 380.444 4.100 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSCCOc1cccc(Br)c1 33047546 GTHIWOMSUDVLEU-CZUORRHYSA-N 386.355 4.256 0 40 GIAB Cc1ccc(-c2nc(-c3ccccc3OCC(=O)N3CCC[C@@H](C)C3)no2)cc1 33325239 VLDFNBHKYHOZFG-QGZVFWFLSA-N 391.471 4.349 0 40 GIAB O=C(COc1ccccc1-c1nc(-c2ccccc2Cl)no1)NC1CCCC1 35476138 SALKMSLGWFTHNK-UHFFFAOYSA-N 397.862 4.495 0 40 GIAB CC(C)[C@H](NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1cccs1 40103286 QEOUTOWSHDZTIK-HNNXBMFYSA-N 386.926 4.324 0 40 GIAB CC(C)NC(=O)N1CCC[C@@H](C(=O)Nc2nc3c(ccc4ccccc43)s2)C1 40128970 NEPDTFHGHFZEGH-OAHLLOKOSA-N 396.516 4.218 0 40 GIAB COc1ccc2c(ccn2CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1 42231051 RHQMCEADKCUYCD-NRFANRHFSA-N 376.460 4.040 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)c1cc(F)ccc1Br 47320363 PHBQVMQNUXXJTC-UHFFFAOYSA-N 376.185 4.199 0 40 GIAB O=C(CSc1nc2ccccc2c2ccnn12)N[C@H]1CCCc2ccccc21 48314517 ATOACANPZDFXRX-SFHVURJKSA-N 388.496 4.168 0 40 GIAB O=C1c2ccccc2N[C@H](c2csnn2)N1c1cccc(C(F)(F)F)c1 48356249 XERPNJIWYQQREE-HNNXBMFYSA-N 376.363 4.328 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(N4CCC(C)CC4)cc3)CC2=O)c1 57351156 WOVWASFNXQLLMN-IBGZPJMESA-N 391.515 4.223 0 40 GIAB COc1cc(C)c(NC(=O)N2CCC[C@H]2CN(C)c2ccccc2)cc1OC 58298259 BGKHDYKQXIDHSR-SFHVURJKSA-N 383.492 4.145 0 40 GIAB NC(=O)c1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3Cl)n2)cc1 69312443 LBEGUDGSBXKMJY-UHFFFAOYSA-N 392.267 4.468 0 40 GIAB NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccccc2)C1 72391231 PXWSOTBXUWMOQL-VWLOTQADSA-N 385.511 4.059 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCCN(C(=O)CC)C1 72391290 TYJZFJNVDSZMQE-XMMPIXPASA-N 378.516 4.051 0 40 GIAB COc1ccc(C[C@@](C)(O)CNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 77184908 BDPJZVUPMQVFCH-GOSISDBHSA-N 383.275 4.117 0 40 GIAB C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)CCc1ccc(Cl)s1 95972217 MABZMJVWXZKNJB-STQMWFEESA-N 386.945 4.238 0 40 GIAB COc1ccc(CNC(=O)NCc2ccccc2-c2ccsc2)cc1OC 96383476 WRMBMCIXKQJRIR-UHFFFAOYSA-N 382.485 4.432 0 40 GIAB Cc1c([C@@H](C)NC(=O)N[C@@H](C)Cc2ccc(O)cc2)cnn1-c1ccc(F)cc1 98029569 GHDPGVUQIOEVAO-LSDHHAIUSA-N 396.466 4.017 0 40 GIAB Cc1cc(C)cc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)c1 98212843 PALIBUOZZOJOTB-UHFFFAOYSA-N 392.478 4.231 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)O[C@H](c1ccccc1)c1cccc(F)c1 102138469 AFLFFHINRPHJMR-XMMPIXPASA-N 387.410 4.473 0 40 GIAB COc1ccc(CCN(C)C(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1OC 102543565 ZYCKUSDSTLBXBZ-WZGNDQMWSA-N 391.939 4.283 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)N1CCCCC1 106762984 QYSNYVGZNQNXNR-ZROIWOOFSA-N 399.299 4.042 0 40 GIAB COc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1OC 121588775 ITWBXVXZTJUNLW-UHFFFAOYSA-N 391.467 4.238 0 40 GIAB Cc1ccc(Cl)cc1S(=O)(=O)NC[C@@](C)(O)c1cc2ccccc2s1 217513290 LUCAUCDQYBITHL-GOSISDBHSA-N 395.933 4.049 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)c2ccccc2)c(C(=O)O)c1 217658709 OPEHUGYVSFJQGI-GJZGRUSLSA-N 390.505 4.025 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224742106 WFCRIBPZJTYAGX-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)ccc21 225159754 XVZFGLCHVSAFKT-UHFFFAOYSA-N 395.484 4.023 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1ccnc(-c2ccco2)c1 225656457 FYOKXILTKLPLGI-UHFFFAOYSA-N 381.482 4.360 0 40 GIAB COc1cc(C)c(C(=O)NCc2cccc(N3CCCC3=O)c2)cc1C(C)C 225666885 RCJMBSNBURNZJX-UHFFFAOYSA-N 380.488 4.184 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225950735 KLAGQLYPEURCCS-SFHVURJKSA-N 394.924 4.083 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)cn1 257235716 GZBQYSAQWZRXCA-IBGZPJMESA-N 395.434 4.176 0 40 GIAB O=C(CCc1ccccc1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390826269 GTTDERCVTXUCNU-UHFFFAOYSA-N 388.515 4.349 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1 408623980 ABXILWCOLQIFTP-OAHLLOKOSA-N 383.517 4.201 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1 409352060 VZNFDCLLESSTJL-UHFFFAOYSA-N 387.436 4.081 0 40 GIAB Cc1nn(CCNC(=O)NCCCc2ccccc2)c(C)c1-c1ccsc1 575615540 QGMXEXGCIKYDDN-UHFFFAOYSA-N 382.533 4.160 0 40 GIAB O=C(O)c1sc2ccccc2c1CN1CCC(OC[C@H]2CCCCO2)CC1 579364559 NOXBXELOOLAEGL-MRXNPFEDSA-N 389.517 4.150 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2)CC1 585100351 FGCVKIGSLZGKOR-QFIPXVFZSA-N 385.483 4.091 0 40 GIAB Cc1cc(C(=O)Nc2nc3ccc(CN(C)C4CC4)cc3s2)nn1C(C)C 617867727 ZBIPKMGDVOUMAA-UHFFFAOYSA-N 383.521 4.229 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N3CCC[C@@H](c4ccc(F)c(F)c4)C3)cc21 626539766 GKGPWZWICQNFNB-MRXNPFEDSA-N 397.425 4.228 0 40 GIAB C[C@H](N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)c1ccc(C(F)F)nc1 657972642 SVYXNNUYWKQQQA-LRDDRELGSA-N 387.409 4.082 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)no1 1615121470 VDHFSBPZAFVUEQ-QFIPXVFZSA-N 385.483 4.430 0 40 GIAB Cc1nc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)co1 2037912534 OCKBMBXMJANWRC-HXUWFJFHSA-N 378.900 4.049 0 40 GIAB CC(C)N1CCC(N2C(=O)NCCOc3ccccc3[C@@H]2c2ccccc2)CC1 2037978372 SKAFLQKVMCNKEC-QHCPKHFHSA-N 393.531 4.053 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 707138 RSVMNRMUOQMYMB-LLVKDONJSA-N 382.769 4.350 0 40 GIAB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Cl)NC(=O)N1C 855626 VLKCGJZSUVHKET-LJQANCHMSA-N 384.863 4.096 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 866017 WHCQOICYHPFYHM-CVEARBPZSA-N 396.388 4.309 0 40 GIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC(C)C)cc2c1 916781 JYEGBPMIVJGOJD-UHFFFAOYSA-N 397.544 4.216 0 40 GIAB CCO[P@](=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N(C)C 3109777 YNAHPEGXPQPBJT-AREMUKBSSA-N 390.807 4.326 0 40 GIAB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1Cl 3128538 PHRHMAMAMPZODE-UHFFFAOYSA-N 387.667 4.243 0 40 GIAB O=C(OCc1nc2ccccc2s1)C1CCN(C(=O)Nc2ccccc2)CC1 3396193 ZVLJWWUNKCWFRR-UHFFFAOYSA-N 395.484 4.284 0 40 GIAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(F)cc1 4036345 YJTSPUOZCBLCMW-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3c(F)cccc3F)s2)cc1 4392466 MKFYNCNMKPHUMY-UHFFFAOYSA-N 388.439 4.378 0 40 GIAB CCC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 4666432 XBBDLGAIBOMCEJ-ZJUUUORDSA-N 393.119 4.284 0 40 GIAB Cc1ccc(OCC(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1 5137022 AONQKYPBCHDUFX-UHFFFAOYSA-N 384.476 4.304 0 40 GIAB CCc1cccc(OCC(=O)Nc2ccc(I)cc2C)c1 5347226 RDICPIKOOQBDHE-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB Cc1cc(=O)n(C[C@@H]2CC(c3ccc(Br)cc3)=NO2)c2ccccc12 5390211 ZXAOJUCCSILQMT-INIZCTEOSA-N 397.272 4.266 0 40 GIAB CSc1ccccc1NC(=O)COC(=O)COc1ccc2ccccc2c1 5990859 MJOSGFQKAPRGOW-UHFFFAOYSA-N 381.453 4.122 0 40 GIAB COc1ccccc1[C@H]1S[C@H](C)C(=O)Nc2c1c(C)nn2-c1ccc(F)cc1 6679162 QLTHGCMUXQYKPH-BFUOFWGJSA-N 397.475 4.492 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 6898336 HTYDHGNZTBQTHE-NTCAYCPXSA-N 388.471 4.332 0 40 GIAB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)O 6959493 NTZFFUABAXCPMN-KEBDBYFISA-N 392.249 4.370 0 40 GIAB CNc1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)s1 7102913 QKZBSPJWCGSOSB-UHFFFAOYSA-N 392.575 4.277 0 40 GIAB Cc1ccc2nc(CSCC(=O)Nc3ccc4ccccc4c3)cc(=O)n2c1 7145120 AJIALABVHKEGGF-UHFFFAOYSA-N 389.480 4.028 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)o1 7195222 PEXMDMLDLXLTJN-DYVFJYSZSA-N 383.473 4.312 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@H](Cc1ccccc1)c1ccccc1 7440359 DPGQXQHABPNEDI-JOCHJYFZSA-N 399.446 4.272 0 40 GIAB O=C(c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1)N1CCc2ccccc21 7594226 KLPGNWXRFNCCAE-UHFFFAOYSA-N 398.384 4.118 0 40 GIAB COc1cccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1 7596581 QTEHQDNERRWPJA-UHFFFAOYSA-N 383.835 4.203 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 8239493 DWPGNNAAEDLJIB-IHWZXDPASA-N 398.366 4.332 0 40 GIAB COc1ccc(-c2cc(CSc3ccc(-n4nc(C)cc4C)nn3)on2)cc1 8707599 GFNGNMYIRUIZAE-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc21 8768751 UTYSIYHVVMPFDX-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB Cc1nn(-c2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2)c(C)c1Cl 8940388 ARTQEOOAQLVRPX-UHFFFAOYSA-N 388.943 4.182 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc21 8959702 BUBNEPFPNPBMCM-UHFFFAOYSA-N 388.414 4.379 0 40 GIAB CC(C)OC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1Cl 9218018 GQSUBKADHWHXMV-SFHVURJKSA-N 377.843 4.221 0 40 GIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 10315071 NAFFXIDVFMHOHH-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3ccccc3F)cc2N1 12181400 GSEURTYBVCFJFY-XFBWCDHKSA-N 396.388 4.307 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c2O1 12628304 UUPZAOWEPWORQA-SFHVURJKSA-N 391.471 4.019 0 40 GIAB Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2cc1C 12881262 GZHUSGZFOVZIRT-UHFFFAOYSA-N 378.472 4.306 0 40 GIAB COC(=O)Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1 13000780 RQMTYLSMFSXQPO-CQSZACIVSA-N 376.456 4.261 0 40 GIAB c1coc(-c2nc3c4c5c(sc4nc(NC[C@@H]4CCCO4)n3n2)CCCC5)c1 13691061 SIMFBTYYPPXIRO-LBPRGKRZSA-N 395.488 4.069 0 40 GIAB CCCCc1ccc(NC(=O)[C@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1 13711579 FSPFAYDNNHQTSQ-FQEVSTJZSA-N 388.533 4.213 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 13992693 KQVDLTSMKZJHFQ-GOSISDBHSA-N 388.467 4.331 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 14002895 XJMMTBAWGAVJPA-SFHVURJKSA-N 380.488 4.417 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nnc3ccccn23)CC1 14066136 RXLBNTDEPOKDNV-UHFFFAOYSA-N 396.494 4.267 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2cc3c(cc2Cl)OCO3)c1OC(F)F 14199650 LUUXFPDDJIYLLX-AATRIKPKSA-N 397.761 4.331 0 40 GIAB CCOc1ccc(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)cc1OC 15018122 UEHFLXUDGZNVFP-OAHLLOKOSA-N 390.277 4.159 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)Cc1nc(-c2ccc(Cl)cc2)no1 15448859 WVFSQJGVWIUNLR-UHFFFAOYSA-N 391.258 4.114 0 40 GIAB Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)cc2)cc1 17987144 FORNIPXLEOVJBR-YSSFQJQWSA-N 377.440 4.140 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@H]2C1 18241642 OOTDHARVYWXTCG-RTWAWAEBSA-N 388.467 4.401 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccccn2)ncc1-c1cccc(Cl)c1 19291723 NTWFWSVLHYWNIA-UHFFFAOYSA-N 376.851 4.205 0 40 GIAB CC(C)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)c(=O)[nH]1 19453143 WHSZBRYDVOTDLK-UHFFFAOYSA-N 387.892 4.451 0 40 GIAB Cc1nn(C)cc1-c1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)on1 19584118 MMFHOMVDQZCSLP-UHFFFAOYSA-N 397.435 4.207 0 40 GIAB NC(=O)[C@H](OC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccccc1 21389678 GBHDRHSKDDJGBL-QGZVFWFLSA-N 394.477 4.408 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1OC 22871525 UDFXRCFOPKPITC-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB CC(C)c1ccc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 23211924 NPFBCXJJYWMODU-OAQYLSRUSA-N 388.939 4.025 0 40 GIAB Cc1ccccc1CN1CCCN(C(=O)c2nc(Cl)ccc2Cl)CC1 27388759 KFRFXPGGOIXEEP-UHFFFAOYSA-N 378.303 4.045 0 40 GIAB CCn1nc(C)c(CN(C)C(=O)c2ccc(COc3ccccc3C)o2)c1C 28238733 UAJUEZPFGWKNOF-UHFFFAOYSA-N 381.476 4.272 0 40 GIAB CC(C)(C)NC(=O)CC1(C(=O)NCCOc2ccc3ccccc3c2)CCCC1 30446211 ZCTPACKQVSAJGU-UHFFFAOYSA-N 396.531 4.200 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1c(C)cccc1C 31903371 TYCMNRYTIHPDIU-OAQYLSRUSA-N 377.488 4.416 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2cccc(Cl)c2)n1 32623296 LLXMVRBAOUGVNC-OAHLLOKOSA-N 375.787 4.325 0 40 GIAB COc1ccc(Nc2ccccc2NC(=O)c2cccc(S(C)(=O)=O)c2)cc1 32981901 MZEJJASGNGHKOD-UHFFFAOYSA-N 396.468 4.095 0 40 GIAB COc1cccc([C@@H](CNC(=O)CC(C)C)c2c[nH]c3ccccc23)c1OC 36185261 MKFXZVNXSYPOHN-LJQANCHMSA-N 380.488 4.479 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1ccc(CSc2nc3ccccc3s2)cc1 36330123 XVNKKBBXCLMVIW-INIZCTEOSA-N 384.526 4.497 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N[C@H](C)c3ccncc3)c12 36614037 FXBQJVBRIGTGAJ-GFCCVEGCSA-N 376.391 4.223 0 40 GIAB CC(C)c1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)[C@H](C)Nc3ncnn32)cc1 36701615 FEPAYXGJEZOWOQ-YSSFQJQWSA-N 375.476 4.060 0 40 GIAB COc1cccc(NC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)c1 36709389 KVEKLPXCCNCYGV-UHFFFAOYSA-N 396.516 4.276 0 40 GIAB CCn1c(CC(C)C)nnc1SCC(=O)c1ccc(Br)cc1 38536834 PWIAWSJGFJXWQM-UHFFFAOYSA-N 382.327 4.234 0 40 GIAB Cc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c(C)c1 57526818 CKVWYQNVAQJWGV-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB CC(C)(C)C(=O)NCc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)s1 58149404 KTVKNPAVAPOKBA-UHFFFAOYSA-N 399.541 4.300 0 40 GIAB COc1cc(C)c(NC(=O)N2CCC[C@@H]2CN(C)c2ccccc2)cc1OC 58298257 BGKHDYKQXIDHSR-GOSISDBHSA-N 383.492 4.145 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccc(Cl)cc4)ccn3n2)cc1 64977462 JXMPULALKZWKPO-UHFFFAOYSA-N 379.847 4.263 0 40 GIAB Cc1noc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)C2)n1 69029376 OVBLQIYMQPNEMY-HNNXBMFYSA-N 398.463 4.221 0 40 GIAB CCOc1ccc(C(=O)NCc2cc(Br)ccc2F)cc1OCC 71865087 YSDKHTRTIJOOMR-UHFFFAOYSA-N 396.256 4.316 0 40 GIAB C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337828 LMWTYJYVPCZGRO-RHBQXOTJSA-N 398.473 4.189 0 40 GIAB COc1cccc(-c2noc([C@H]3CCN(Cc4ccc5ccccc5n4)C3)n2)c1 72369892 FRNUGLUWGZHCGL-SFHVURJKSA-N 386.455 4.283 0 40 GIAB CN1CCC[C@H](c2cccc(CC3(C(=O)NC4CCCCC4)CCOCC3)c2)C1 72372247 ARMOZYVENJUXCO-QFIPXVFZSA-N 398.591 4.284 0 40 GIAB Cc1cc(C(=O)N2CC[C@@H](C)Sc3ccccc32)ccc1N1CCNC1=O 84090402 OLECBSHKULSVSC-OAHLLOKOSA-N 381.501 4.056 0 40 GIAB CO[C@H](c1ccc(F)cc1)[C@H](C)NC(=O)c1cccc(-c2noc(C3CC3)n2)c1 95457860 DFZYXJRLFADVSA-DJJJIMSYSA-N 395.434 4.259 0 40 GIAB O=C1N(Cc2ccccc2)c2ccccc2C12CCN(Cc1ccncc1)CC2 96052536 ZMMGLALQRKXMLS-UHFFFAOYSA-N 383.495 4.162 0 40 GIAB O=C(CCc1cccnc1)N1CCC[C@]2(CCCN2CCCc2ccccc2)C1 96214582 PTWJRUAZZWEHQJ-VWLOTQADSA-N 391.559 4.104 0 40 GIAB COc1cccc2c1ccn2CC(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C 96231245 JPSHNDNSMYIDMX-NRFANRHFSA-N 376.460 4.040 0 40 GIAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc2c(c1)OCO2 102720600 ZZNYQCQFSMEFNL-UHFFFAOYSA-N 377.425 4.305 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102894247 AFNNLECRRCLERE-SNEKZUEESA-N 381.438 4.385 0 40 GIAB CC(=O)Nc1ccc2ccccc2c1S[C@H]1CC(=O)N(c2ccccc2)C1=O 104322081 CFOGLLSLMDUSGH-IBGZPJMESA-N 390.464 4.222 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)CSCc3ccccc3F)n2)cc1 222713446 GXUQIWUATITDIR-UHFFFAOYSA-N 385.464 4.076 0 40 GIAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223350779 KUSRFWFUMUWZBV-XMMPIXPASA-N 386.495 4.135 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223440527 BNMKMRAZBCBYQH-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB Cc1cccc(OCCNC(=O)CSCc2ccc(Br)cc2)c1 223453719 VVTNWQDIZWFFQB-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223756311 MYPYMIZNTXLJOH-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c1 224315070 TZSUSXGJQQSMFM-LJQANCHMSA-N 398.522 4.175 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224691972 UAARBIVAJSZHEG-HXUWFJFHSA-N 396.531 4.098 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224986425 LSEUNHWBGLIFHB-JOCHJYFZSA-N 396.506 4.234 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1 225630919 BWQVELPFXMTVNY-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB O=C(O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)C1CCCCC1 226353711 HGHDEQRLHDCCSS-UHFFFAOYSA-N 375.277 4.085 0 40 GIAB CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl 226855549 MJDZDVHZBUEJEY-UHFFFAOYSA-N 388.272 4.297 0 40 GIAB Cc1cc(N2CCC(CNC(=O)c3cc(Cl)ccc3Cl)CC2)ccn1 253407213 VSYCFLPCLQMYGT-UHFFFAOYSA-N 378.303 4.343 0 40 GIAB O=C(c1cccs1)N1CCO[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257274437 NLBGITMHYQVATL-MRXNPFEDSA-N 388.876 4.194 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 408575418 UTZDWJDAYWMDET-WEVVVXLNSA-N 388.905 4.180 0 40 GIAB Cc1cc(NC(=S)NC(=O)C(C)C)ccc1-c1cc2ccccc2oc1=O 408626513 HTELFKMQMDYFFU-UHFFFAOYSA-N 380.469 4.237 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408704653 QYNZBWQTLSBMAR-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@@](O)(C(F)(F)F)C2)cc1 409100454 NNBMTYSTZNLILG-IBGZPJMESA-N 376.378 4.059 0 40 GIAB O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1cccc(C(F)(F)F)c1 513250226 UOTYVYFHTGTUIQ-UHFFFAOYSA-N 395.768 4.381 0 40 GIAB Cn1cc2c(n1)CCC[C@@H]2c1nc(C2(c3cccc(C(F)(F)F)c3)CC2)no1 574318521 WUHNUCVNXLYIBL-AWEZNQCLSA-N 388.393 4.370 0 40 GIAB CCn1cc(C2CCN([C@H](C(=O)O)c3cccc(Cl)c3Cl)CC2)cn1 577069776 UUNKVEHRVGHZKU-KRWDZBQOSA-N 382.291 4.215 0 40 GIAB Cc1ncc(CN(C)C[C@H](O)COc2cc(C)c(Cl)cc2C(C)C)s1 613375080 CGFCLKUANVGRHU-HNNXBMFYSA-N 382.957 4.408 0 40 GIAB CC1(C)[C@H]2CCC[C@H]2[C@@H]1NCc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1 658006743 VHPKMJLPSXNAPT-PMPSAXMXSA-N 375.456 4.023 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCC[C@H](N(C)CC(=O)O)CC1 669495829 ZHOPPVBWJPLJDF-FQEVSTJZSA-N 395.503 4.065 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c1 1615156333 JCFBAEPPZOMFHI-SFTDATJTSA-N 382.479 4.496 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c(C)c1 886771 XXQKEIOQSLYDIE-LHSJRXKWSA-N 382.533 4.394 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2CC)cc1OCC 944583 UAQABRHXRWGNFT-WYMLVPIESA-N 397.471 4.242 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 983126 KTHATVSRPIZXSB-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB CCc1ccc(O[P@@](C)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 1262371 WDNHRFXLMNFQDM-HHHXNRCGSA-N 385.404 4.361 0 40 GIAB CCOc1cc(OCC)c(OCC)cc1/C=C1\N=C(c2ccccc2)OC1=O 1735326 OMXIBTONJJLOBL-ATVHPVEESA-N 381.428 4.227 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 2214872 HCGICNXCDKOICS-UHFFFAOYSA-N 390.509 4.129 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)s1 2652314 FRRZRLFBKQGMNI-UHFFFAOYSA-N 399.545 4.387 0 40 GIAB Cc1ccc(N[C@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1C 3164156 WJKILZZPCRURPK-UONOGXRCSA-N 395.714 4.317 0 40 GIAB COc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1 3267221 AGFQJOUMMJBJEX-UHFFFAOYSA-N 385.514 4.228 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c1C 3276496 JDTOGMXTAMPHRR-UHFFFAOYSA-N 398.242 4.155 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 3405636 NIYRXBGUJUFFFW-INIZCTEOSA-N 389.455 4.224 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC1CCCCC1 3466016 ZSXBEFLNOVHYBN-UHFFFAOYSA-N 396.516 4.127 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 3569734 LGPHNOHTQKYLEU-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCc1cccc(CC)c1N(COC)C(=O)CN1c2ccccc2N[C@H]1CC 4063897 OJXZOIGIYBACPM-OAQYLSRUSA-N 381.520 4.417 0 40 GIAB CC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2cccc(Br)c2)NC(=O)N1 4113602 WNLJWEPIEFUHGN-NHYWBVRUSA-N 395.297 4.055 0 40 GIAB COc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCc2ccccc21 4580965 UKYFCUVLEJEEQF-ACJLOTCBSA-N 387.863 4.088 0 40 GIAB O=C1C[C@@](/C=C/c2ccccc2)(C(=O)NC2CCCCC2)N1c1cccc(F)c1 4889954 BNGNXXQFKIGLQA-ZXYASIKESA-N 392.474 4.464 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 4995449 FGYKBMBRPAKNJI-FQEVSTJZSA-N 395.890 4.222 0 40 GIAB Cc1ccc(-c2n[nH]c(CNC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 5001866 VYJNZXWHXFJKQA-UHFFFAOYSA-N 375.354 4.121 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(F)c2)no1 5307953 KOMUHBCPOBCTID-GOSISDBHSA-N 394.333 4.117 0 40 GIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C)C(=O)NC1CC1 5366238 DSTSLVKBCKPBAU-QCUYGVNKSA-N 399.560 4.153 0 40 GIAB CC(C)CCn1c(O)c(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21 5563246 UFRYCXVFZPRSLO-MRXNPFEDSA-N 378.472 4.244 0 40 GIAB biogenic Cc1cc(C)c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 5787237 ZCKSDXJDUMQAQN-UHFFFAOYSA-N 395.528 4.140 0 40 GIAB CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(c1ccccc1)C(F)(F)F 5844089 GBGLXQDOGHCYJD-YQVWRLOYSA-N 379.378 4.242 0 40 GIAB O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NC1CCCCC1 6045782 QGDBVSZYRSUHGD-UHFFFAOYSA-N 378.447 4.460 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1 6147128 IAYGQJPGIAMSTR-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CCc1cc(=O)oc2c3c(ccc12)OCN(c1cccc(Br)c1)C3 6247136 XTFAGCIHUZZXMT-UHFFFAOYSA-N 386.245 4.474 0 40 GIAB CSc1nnc(C)n1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 6452408 AGDOEIIEYKNYEH-UHFFFAOYSA-N 383.260 4.259 0 40 GIAB O=C([C@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1)N1CCCCC1 7149461 LRNBUUKMTMQFBU-GOSISDBHSA-N 378.501 4.318 0 40 GIAB C[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccc2c(c1)CCCC2 8267888 TZJAYOXJPGJZEL-JLTOFOAXSA-N 380.513 4.246 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 8316523 OVZYQLQXUIAWLS-UHFFFAOYSA-N 380.444 4.023 0 40 GIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1ccc(C(F)(F)F)cc1 8494571 ZAROATZKLXKFGQ-UHFFFAOYSA-N 393.409 4.124 0 40 GIAB Fc1ccccc1-c1nnc(SC[C@@H]2COc3ccccc3O2)n1C1CC1 8709248 BOBJKBMZXMHXIN-AWEZNQCLSA-N 383.448 4.351 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4cc(C)ccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 8916563 AQWFLHLZKIQNON-LAUBAEHRSA-N 389.451 4.134 0 40 GIAB CC(C)C(=O)N1CCc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C1 9035826 MJXBDZPSJGKIQK-UHFFFAOYSA-N 390.405 4.498 0 40 GIAB CC(=O)NCc1ccc(C(=O)[C@@H](C)OC(=O)C2(c3ccccc3)CCCC2)s1 9057933 VHBULRNZNPVMKO-OAHLLOKOSA-N 399.512 4.011 0 40 GIAB CC(C)CC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 9062186 YQKKSGKTDUUGRK-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)N1CCCC1)c1ccc(Cl)cc1 9072744 YLOJLHOPGKTHDI-CQSZACIVSA-N 389.908 4.091 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1C 9232183 WSJFLWAFWTWRJM-CQSZACIVSA-N 376.378 4.314 0 40 GIAB C[C@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9350430 ULQYHZMLWOHSDY-WQRJOSILSA-N 392.864 4.024 0 40 GIAB CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)C(=O)NC1CCCCC1 12249866 DSBYTESFRVCPOV-SFHVURJKSA-N 379.504 4.130 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3ccccc3OCc3cccnc3)CC2)cc1 12293094 DMSDPLAPPIRPKC-UHFFFAOYSA-N 388.511 4.453 0 40 GIAB COc1ccccc1-c1nnc2ccc(Oc3ccccc3OC(C)C)nn12 12391785 YVTBRPNQLFSQFI-UHFFFAOYSA-N 376.416 4.379 0 40 GIAB Cc1ccc(NC(=O)CCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 12440897 GHZHPILUAYKFCP-UHFFFAOYSA-N 381.863 4.291 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1 12768319 UFWAODPKFDVLAX-INIZCTEOSA-N 386.879 4.012 0 40 GIAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cnccn1 12806161 UDDIPLXQUDHAFY-UHFFFAOYSA-N 398.797 4.448 0 40 GIAB COc1ccccc1NC(=O)CSc1n[nH]c(/C=C/c2ccccc2C)n1 12844718 SFXJOMGOUUXXFD-VAWYXSNFSA-N 380.473 4.023 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1c(F)cccc1Cl 12915384 QYGHDRYYLAMPAH-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB COc1ccccc1CNc1nc(-c2ccc(CN(C)C(C)=O)cc2)cs1 14160069 GXXWJRCPWVUREB-UHFFFAOYSA-N 381.501 4.409 0 40 GIAB COc1ccc(CN(Cc2ccc(C(N)=O)cc2)[C@@H](C)Cc2cccs2)cc1 14198626 KWCGRUMEBBMHQG-KRWDZBQOSA-N 394.540 4.489 0 40 GIAB CCc1ccc(-c2nc(C)c(C(=O)O[C@@H](C)C(=O)Nc3cc(C)no3)s2)cc1 14572854 UTMNDQMEYPVOPZ-ZDUSSCGKSA-N 399.472 4.161 0 40 GIAB CN(Cc1ccccc1NCc1cc(=O)n2ccsc2n1)C1CCCCC1 15322804 KUNXDHROAOSMBP-UHFFFAOYSA-N 382.533 4.133 0 40 GIAB O=C(Nc1ccc(I)cc1)c1ccc(Cl)cc1F 15423133 QBXFCYHFGYOEFV-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)Cc1nc(-c2ccccc2Cl)no1 16430758 BGALPHJHQZRPFH-UHFFFAOYSA-N 393.878 4.267 0 40 GIAB O=C(CCOc1cccc(F)c1)N1CCC[C@@H]1c1nnc(-c2ccsc2)o1 19294249 VIQGKWTWUANSSC-MRXNPFEDSA-N 387.436 4.070 0 40 GIAB CCC(=O)N1CCC[C@H](c2[nH]c3ncccc3c2CN(C)Cc2ccccc2)C1 19498692 WAYYMRICDSPSIJ-IBGZPJMESA-N 390.531 4.311 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(N)=O)C1 19500062 CPMOSAKEPHLDHI-XMMPIXPASA-N 396.506 4.175 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1 20973901 OQTRQXSWZKBZGG-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB CC(C)[C@H](NC(=O)[C@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2 23054339 UBQRFMPKWYXAJT-BTYIYWSLSA-N 387.451 4.268 0 40 GIAB COC(=O)c1c(C)nc(C(C)C)nc1SCCCOc1ccc(OC)cc1 25051897 OEJJMGZNZVOYAR-UHFFFAOYSA-N 390.505 4.265 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)C2(c3ccccc3)CCOCC2)cc1OCC 25869189 XXLPHUGMAWXWKB-SFHVURJKSA-N 397.515 4.410 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCO[C@H](c3ccccc3)C2)cc1 27913258 QIZQYRJQJVXXAE-QHCPKHFHSA-N 385.463 4.440 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(Cc2cccs2)CC1 27999187 GWGXSTIVOPZMAL-UHFFFAOYSA-N 385.920 4.216 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)s1 29902567 JAFFBEGOQRMUPP-UHFFFAOYSA-N 393.770 4.382 0 40 GIAB O=C(CCc1cccc(Cl)c1Cl)NCc1ccc(N2CCCC2=O)cc1 31710157 UWUFPIVCSPDSDR-UHFFFAOYSA-N 391.298 4.369 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)C1=Cc2ccccc2OC1 32869054 FFOCGVVUPKQXEK-UHFFFAOYSA-N 376.437 4.160 0 40 GIAB CCOC(=O)C1=C(C)NC(SCC)=N[C@@H]1c1cccc(Br)c1 33661092 YJBYJJYCUMDIOD-CQSZACIVSA-N 383.311 4.040 0 40 GIAB C[C@H]1CCc2c(c3ccccc3n2C(=O)CN2CCN(c3ccccc3)CC2)C1 35904255 JDFWSRUBNOQPTQ-IBGZPJMESA-N 387.527 4.229 0 40 GIAB O=C(NC1=NCCS1)c1ccc(CSc2nc3ccccc3s2)cc1 36724619 YSERBWXWOGTFPK-UHFFFAOYSA-N 385.539 4.421 0 40 GIAB CC(=O)Nc1ccc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)cc1 36740531 QGMSHGCUTOBJTH-UHFFFAOYSA-N 394.563 4.351 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 43746913 YLTOHZVDYJFKAP-YJBOKZPZSA-N 387.524 4.252 0 40 GIAB biogenic Cc1nn(CC(C)C)c(C)c1CCC(=O)NC[C@H](Nc1ccccc1)C(C)C 43963807 BISSMBJIKDRECG-QFIPXVFZSA-N 384.568 4.341 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(CN2CCC(C)CC2)cc1 44852662 FBJAGSYWWFKKFS-HXUWFJFHSA-N 380.532 4.424 0 40 GIAB CCCOc1ccc([C@H](C)NCc2nc3ccccc3c(=O)[nH]2)cc1OCCC 49580999 ADXOHNIVRGYDCO-INIZCTEOSA-N 395.503 4.352 0 40 GIAB CCOC(=O)N[C@H]1CCCN(C(=O)c2oc3c(ccc4ccccc43)c2C)C1 53547443 BNTHXLCISFGSHM-INIZCTEOSA-N 380.444 4.245 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2Cl)c1 57318508 RASXMAOHRDEIMV-LBPRGKRZSA-N 394.302 4.032 0 40 GIAB O=C(NCc1cccnc1Oc1cccc(F)c1)C1=Cc2ccccc2OC1 57996012 ZHQUETYLXYSNOH-UHFFFAOYSA-N 376.387 4.105 0 40 GIAB Cc1ccc(CN([C@@H]2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1 58378259 VMYQUPNIZFMSBB-OAQYLSRUSA-N 396.512 4.478 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)N(C[C@@H]3CCOC3)C3CC3)ccc2s1 58440859 ACZWLOGNSHHGDB-ZDUSSCGKSA-N 388.489 4.111 0 40 GIAB CC1CCN(C(=O)c2cc(Cl)c(I)c(Cl)c2)CC1 59842958 NCHLNNCBVHOAAG-UHFFFAOYSA-N 398.071 4.470 0 40 GIAB c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)nc1 67321545 MRKDMJFWEWPUJK-XXBNENTESA-N 385.423 4.095 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccccc2OCCn2ccnc2)o1 67680542 QSTCHDUJRBLJPS-REQWGJQJSA-N 377.444 4.330 0 40 GIAB CCCCOc1ccccc1-c1cc(C(=O)NCc2cccc(OC)c2)[nH]n1 71113070 REMZHGZODBMDFW-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB Cc1cc2c(cc1C)[C@H](N(C(=O)CCOCC(F)(F)F)C1CC1)CCCO2 78971547 PDMZPHGNLGUEFU-QGZVFWFLSA-N 385.426 4.477 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)N1CCO[C@H](c2ccccc2)C1 83854358 JLWVYMDWHZNULD-SFHVURJKSA-N 393.409 4.377 0 40 GIAB COc1ccc(CNC(=O)N2C[C@H]3CCCC[C@]32c2ccccc2)cc1OC 83960271 RFNREVKYJNTLFD-XXBNENTESA-N 380.488 4.315 0 40 GIAB Cc1cccc(I)c1C(=O)NCCCc1cccc(F)c1 84213328 CJUADCXUANQXRZ-UHFFFAOYSA-N 397.231 4.101 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 84517776 FXPIGDLNEHIIQG-UHFFFAOYSA-N 388.370 4.135 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@H](c2ccc3c(c2)OCCO3)S1 85411877 MMSSCGFTNJMYKB-SFHVURJKSA-N 385.489 4.339 0 40 GIAB COc1ccc(SCC2CCN(C(=O)COc3ccccc3F)CC2)cc1 90608263 WPYMEWAIFOZROL-UHFFFAOYSA-N 389.492 4.244 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1CCCCN1C(=O)c1ccccc1 95349075 DIGIZSHBPCOQRO-IBGZPJMESA-N 391.496 4.444 0 40 GIAB COC(=O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3Cc2ccccc2)cc1 95477490 VFJNQDDFHNKFMF-IBGZPJMESA-N 393.468 4.142 0 40 GIAB C[C@@H](Cn1ncc2ccccc2c1=O)NCCCc1ccc(Cl)c(Cl)c1 95940915 BCEFIUONRGYNGJ-AWEZNQCLSA-N 390.314 4.314 0 40 GIAB Cc1cccc(NC(=O)N2CCC(Oc3ncccc3Br)CC2)c1 96096995 LMPDEILAJUKYRT-UHFFFAOYSA-N 390.281 4.228 0 40 GIAB O=C(CSCc1ccccc1)Nc1ccccc1Cc1nc(C2CC2)no1 96119592 ZMXIWLOGCFASGG-UHFFFAOYSA-N 379.485 4.410 0 40 GIAB CN(C)C(=O)[C@@]12CC[C@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 100626941 VSSGRSJBJUKWDQ-RTBURBONSA-N 378.303 4.354 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2cccc(C)c2C)S(C)(=O)=O)cc1 113962561 KNQRLINJUNXMMH-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CO[C@@H]1CCN(c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)C1 206767631 XPIKNQMTUMHMNF-HSZRJFAPSA-N 386.495 4.431 0 40 GIAB CC(C)Oc1ccc(S(=O)(=O)NCc2cncc(-c3ccsc3)c2)cc1 206951379 SDPRRKRRDCEHPK-UHFFFAOYSA-N 388.514 4.076 0 40 GIAB O=C(c1cncc(Br)c1)N1CCS[C@H](c2ccccc2F)CC1 219081624 BFUWHCDWNYMFLI-INIZCTEOSA-N 395.297 4.304 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222711339 XBCVXRYESYJIQR-DYVFJYSZSA-N 375.852 4.146 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)CSCc3ccccc3F)cc2)CC1 222714332 KCYBIKQZDKPDAL-UHFFFAOYSA-N 388.508 4.171 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223140126 GJBDFBCUHKGNSM-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB COc1cc(NC(=O)COc2ccc3c(c2)CCCC3)c(OC)cc1Cl 223688149 HFIOUQNGANHFKQ-UHFFFAOYSA-N 375.852 4.254 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1COc1cc(C)cc(C)c1C 224616268 LMKCIJVRNRTHSX-KRWDZBQOSA-N 385.504 4.354 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 224787666 AJMQNJZDWZMWSD-UHFFFAOYSA-N 392.546 4.293 0 40 GIAB O=C(NCc1cccc2ccccc12)N[C@H](c1cccnc1)C1CCOCC1 225623837 UCTXZUUBKXHERF-QFIPXVFZSA-N 375.472 4.202 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)CCC[C@H](C)C1 225714876 NOOYQPZFNVJIFF-CVDCTZTESA-N 388.552 4.475 0 40 GIAB O=C(O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12 226366840 VPMZFPVUTUTXEV-UHFFFAOYSA-N 378.609 4.444 0 40 GIAB CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 247999548 CUIYYSCXUREZKH-HLRQEUIKSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro O=C(CN1CCCCC1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257246931 IWPSZCNZGCLXPU-LJQANCHMSA-N 387.911 4.068 0 40 GIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c1 408544665 IJZAZCYLJGDXRO-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB CC(C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703966 HOXAMVYWJJYMDA-FQEVSTJZSA-N 388.920 4.252 0 40 GIAB COc1ccc(C(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1 408712934 CAAFTIODQONUOA-UHFFFAOYSA-N 380.469 4.398 0 40 GIAB COc1cc([C@H]2NC(SC)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408988456 IACXFWUFAWRBLJ-LJQANCHMSA-N 381.501 4.280 0 40 GIAB Cc1cccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c1C 409229573 RHHSBVHPJFDSSP-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB C[C@@H]1C[C@H]1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 590131983 WEPYFPCHMRPFCV-PRHODGIISA-N 386.292 4.099 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)C1 622787266 HRNFPLDWSRGZGG-KSSFIOAISA-N 389.293 4.192 0 40 GIAB O=C(C[C@@]12CCCC[C@H]1C2(F)F)NCc1cccnc1-n1cnc2ccccc21 685939013 CCWNMGYLROMZRP-NQIIRXRSSA-N 396.441 4.252 0 40 GIAB Oc1nnc(SCc2cc(Cl)cc3ccccc23)n1C[C@H]1CCCO1 1640651824 PETHSRCBFDOFRH-OAHLLOKOSA-N 375.881 4.262 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ncc(F)cc2F)CN1c1ccc(F)cc1 2037988498 OPSPZMNARCJGJT-OAQYLSRUSA-N 389.421 4.163 0 40 GIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(-c2ccccc2)cc1 712583 PIWSTRDCVHGKTG-OAQYLSRUSA-N 399.446 4.133 0 40 GIAB COc1ccc(OC)c(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)c1 1515506 CGXCZOWLUANKMP-NVNXTCNLSA-N 378.211 4.355 0 40 GIAB CCCSc1nc(NCCOC)c2c3c(sc2n1)CO[C@](C)(CC)C3 2385093 KBSWDQHUQHVEQI-GOSISDBHSA-N 381.567 4.493 0 40 GIAB COC[C@@H](C)n1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O 2624572 WHMNRUJYAQTLJZ-CYBMUJFWSA-N 388.464 4.044 0 40 GIAB C[C@@H](NC(=O)c1sc2cc(OC(F)F)ccc2c1Cl)[C@H]1CCCO1 2790316 QACBCRAKQWVHKH-LDYMZIIASA-N 375.824 4.453 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1-c1ccccc1 3348398 JGSAMAOJECQXHE-UHFFFAOYSA-N 391.446 4.002 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c(OC)c1 4031480 BYEKBHWYRQJHNT-UHFFFAOYSA-N 375.424 4.496 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 4071656 RUDATBOHQWOJDD-CGAHXEJXSA-N 392.580 4.478 0 40 GIAB biogenic,in-vitro CCOC(=O)/C=C(/Nc1ccc2[nH]c(-c3ccccc3)cc2c1)C(=O)OCC 4709042 VSCHTSSQYSISEK-XSFVSMFZSA-N 378.428 4.257 0 40 GIAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)C1 4835758 CEMJQPYYHPGTCL-HNNXBMFYSA-N 398.557 4.346 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)no2)cc1 4880719 DWZBNBMNUPMKEV-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB COc1ccc2c(CC(=O)OCc3cc(Cl)c4c(c3)OCCO4)coc2c1 5317996 ANURXSSAZLIBSZ-UHFFFAOYSA-N 388.803 4.152 0 40 GIAB CSCC[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1nnc2ccccn12 6661270 SHOHTWZTGKOLJC-JCVNQNCUSA-N 386.908 4.007 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)S[C@H](C)C(=O)N2 6678960 LXPIXSJTXFEMAY-ACJLOTCBSA-N 393.468 4.042 0 40 GIAB Cc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 6752780 OTUHFICXLHEVJP-QFIPXVFZSA-N 385.423 4.429 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCSc2ccccc21 7274050 CRHPRJOKPBUUHH-UHFFFAOYSA-N 392.528 4.430 0 40 GIAB Cc1cccc2nc(COC(=O)c3ccc(-c4ccccc4)s3)cc(=O)n12 7782117 YOUBGKWKGXHLFG-UHFFFAOYSA-N 376.437 4.088 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cn(C)c2ccccc12 8030589 ZXQUBQROJWMWTR-UHFFFAOYSA-N 390.270 4.196 0 40 GIAB CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1Br 8132501 ZRFZYAWLIFDKBM-UHFFFAOYSA-N 384.295 4.211 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 8707987 KLKYGAWNVAXWBL-KRWDZBQOSA-N 394.544 4.111 0 40 GIAB Cc1cc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)no1 8710832 RHMRCYAKEHMFGM-UHFFFAOYSA-N 375.885 4.110 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21 8840766 CGSLFPPLWZUYMI-UHFFFAOYSA-N 390.480 4.014 0 40 GIAB O=C(COc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 8915771 YPPOFKIIAXTTNR-IBGZPJMESA-N 377.843 4.066 0 40 GIAB Brc1ccc(-c2nnc(CSc3ncnc4ccccc34)o2)o1 9502858 STYIKKUWLUEQPG-UHFFFAOYSA-N 389.234 4.328 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1 9518905 FLCUPCLJLOSMEI-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3csc(-c4cccs4)n3)cc2)CC1 11951028 VJFFFGZNXROZRN-UHFFFAOYSA-N 398.557 4.266 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)n2)cc1 12111350 JGOBITGOKGPATO-CQSZACIVSA-N 383.473 4.237 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@H](C)Oc3cccc(C)c3C)n2)cc1 12111370 OHMYNVUBQRKLPQ-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCC[C@H]1c1nc2ccccc2[nH]1 12116092 RRVSHDQCYIPDHX-KRWDZBQOSA-N 395.850 4.031 0 40 GIAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)Cc1nc2ccccc2s1 12553203 NWKGBTMHSIZMBW-CYBMUJFWSA-N 391.504 4.000 0 40 GIAB CC(C)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2 12582736 LTLCIGXKRKXRQI-HSZRJFAPSA-N 393.487 4.170 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(OC)ccc2OC)cc1 12915470 GVJCQFYFQWRIRY-OAQYLSRUSA-N 398.503 4.268 0 40 GIAB COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1 13671633 HLZMYWLMBBLASX-UHFFFAOYSA-N 384.435 4.087 0 40 GIAB in-vivo CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccco1 14003279 VMGLOSCVGGHSRW-UHFFFAOYSA-N 392.455 4.351 0 40 GIAB O=C(Nc1nc2c(F)cc(F)cc2s1)c1cc(Cl)c2c(c1)OCCO2 14128886 JFLRUFVXPNJJCK-UHFFFAOYSA-N 382.775 4.251 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccoc2C)o1 14181104 ACEVKNXGQLPTRF-UHFFFAOYSA-N 397.412 4.318 0 40 GIAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl 15181368 QYMYQDGOGVVBFO-VIFPVBQESA-N 378.215 4.054 0 40 GIAB C[C@@H](OC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cl)cc1 15684850 ZITXXBUGJNGODN-OAHLLOKOSA-N 398.890 4.392 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1OC 16180525 JIJXSJLUALZWRU-UHFFFAOYSA-N 395.430 4.494 0 40 GIAB NC(=O)Nc1cccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1 16180669 LVFPBCOBTZEPPO-UHFFFAOYSA-N 379.391 4.039 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(CN2CCCC2=O)cc1 18116494 JVNJCIUPPJKHQR-UHFFFAOYSA-N 384.479 4.328 0 40 GIAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)c(O)c1 18194288 JXVJSIBIGRQLIH-UHFFFAOYSA-N 386.256 4.269 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1cccc(Cl)c1 19238579 CEZIHGPNBIIJJH-UHFFFAOYSA-N 378.969 4.434 0 40 GIAB CC(C)CCOc1ccc(C(=O)[C@H](CN2CCOCC2)c2ccccc2)cc1 19313982 SLDVDKBZIFTYBO-HSZRJFAPSA-N 381.516 4.410 0 40 GIAB Cc1n[nH]c(C)c1Cc1c(C(=O)N[C@@H](C)c2nc3ccccc3s2)noc1C 19579091 QEHZEUQHOGANCE-LBPRGKRZSA-N 395.488 4.014 0 40 GIAB Cc1ccc(OCCN(C)C)c(NC(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)c1 19715626 XOXBALSKFCHDEH-MRXNPFEDSA-N 399.535 4.327 0 40 GIAB COc1ccccc1CN(C)C(=O)COc1cc(C)c(Br)c(C)c1 20491699 NJQJCRCDXXWKAA-UHFFFAOYSA-N 392.293 4.112 0 40 GIAB O[C@@H](COc1ccc2ccccc2c1)CSc1nnc(Cc2ccccc2)o1 22278478 YDIMLTOEXRIMAW-IBGZPJMESA-N 392.480 4.346 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCn2cccc2[C@H]1c1ccccc1 24831721 ZETURJUFRBNPAU-LJQANCHMSA-N 390.867 4.075 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2OC)cc1 27395533 KQVHKCNVHMCACV-HXUWFJFHSA-N 381.472 4.339 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)cc4C)o3)sc2c1 28226545 VQPUFDRPOQOAHF-UHFFFAOYSA-N 382.445 4.012 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(C)[C@@H](C)c1nc2ccccc2s1)c1cccs1 31794840 SFBGRCHDUTXFFA-WFASDCNBSA-N 387.530 4.145 0 40 GIAB COc1cccc(-c2noc(CSCc3cc(C(C)=O)ccc3OC)n2)c1 32778667 IHAVHGPBPNJBEU-UHFFFAOYSA-N 384.457 4.390 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1Cc1nnsc1Cl 32825492 MZSQIGSFILTZTG-GFCCVEGCSA-N 391.711 4.101 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2CC(NC(=O)/C=C/c2ccccc2)C3)cc1 35291749 RHWDFPMXDVIGGP-WDHWVKIYSA-N 376.500 4.020 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c(C)s1 40074269 OTNAHEDVSSZJPS-KZULUSFZSA-N 394.487 4.275 0 40 GIAB CS(=O)(=O)c1ccccc1NC(=O)N[C@@H](c1cccs1)C1CCCC1 40104350 NJCXOVWFLPSHKH-QGZVFWFLSA-N 378.519 4.205 0 40 GIAB CCCCCn1ccc2c(cnc3c(-c4ccc(F)cc4)c(COC)nn32)c1=O 40397060 MNLKOAXVSZRVRQ-UHFFFAOYSA-N 394.450 4.187 0 40 GIAB CCc1ccc(C(=O)CCC(=O)N[C@H](C)c2cc(OC)c(OC)c(OC)c2)cc1 46677700 ATBXSMXDGLKVQN-OAHLLOKOSA-N 399.487 4.115 0 40 GIAB O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCC[C@@H]1Cc1ccccc1Cl 55525401 MYLXRDMKBRATMA-RBUKOAKNSA-N 396.918 4.465 0 40 GIAB O=C(Nc1ccc(CCN2CCCCC2)cc1)N[C@H]1CCOc2ccccc21 56764236 UPELBDLEVBCJLB-NRFANRHFSA-N 379.504 4.360 0 40 GIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(Cc1ccccn1)C3 57121119 XEYOZFDXXCGQII-UHFFFAOYSA-N 398.462 4.439 0 40 GIAB CCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1 57784991 FIRRZQZKRLTKHK-UHFFFAOYSA-N 392.499 4.131 0 40 GIAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccn1 58003629 SGBVFVDTYLYJCQ-UHFFFAOYSA-N 381.307 4.374 0 40 GIAB COc1ccc(C2(NC(=O)Nc3cccnc3N3CCCC3)CCCC2)cc1 58157846 FZNKZKYCOMWNAF-UHFFFAOYSA-N 380.492 4.281 0 40 GIAB O=C(CNC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc21 63471011 DWCWDWFGMVDRQA-UHFFFAOYSA-N 378.422 4.233 0 40 GIAB O=C1OCCN1CCCSc1ncnc2cc(-c3ccc(F)cc3)sc12 63560486 ICRCDNUZOXZOCY-UHFFFAOYSA-N 389.477 4.432 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@](O)(c1ccccc1)C1CC1 70967267 GOABKRAXGGCEGF-JOCHJYFZSA-N 396.874 4.331 0 40 GIAB COc1cccc(-c2cncc(C3CCN(C(=O)Cc4ccccc4)CC3)n2)c1 72359445 CEYBIVQGJNUCGC-UHFFFAOYSA-N 387.483 4.101 0 40 GIAB COc1cc(CNC[C@H](C)c2cccc(Br)c2)cc(OC)c1OC 84640046 NBWGKSJLTOWREJ-ZDUSSCGKSA-N 394.309 4.368 0 40 GIAB O=C(Nc1cccc(Br)n1)N1CC[C@H](CSc2ccccc2)C1 95943833 MNHQBPZQIFVOBV-ZDUSSCGKSA-N 392.322 4.490 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1nc(-c2ccco2)cs1 95964741 QCHSWZPZPMYSDN-UHFFFAOYSA-N 396.877 4.102 0 40 GIAB CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)c1nccn1Cc1ccccc1 98008838 WCMIVGRHGUIQEK-RGEXLXHISA-N 392.455 4.052 0 40 GIAB CC[C@H](/N=c1/cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O 100157644 MSOJOKQYWZTZTD-ZOAKPAGHSA-N 381.428 4.189 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100772383 OMHQTUSFLJAIBQ-VKFLQFAXSA-N 386.492 4.143 0 40 GIAB C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1ccc(OCc2ccccc2)cc1 101118811 IGBDLCZIHVDVTF-QFIPXVFZSA-N 381.439 4.308 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 102220689 KDYFTORGOBRCSV-NTSGDEEZSA-N 389.451 4.324 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)c1 102872546 XCENQYYAYNJLIE-WZGNDQMWSA-N 388.939 4.244 0 40 GIAB CC[C@@H](NC(=O)[C@H](C)Oc1cccc(Cl)c1)c1ccc(OC)c(OC)c1 219292945 LRTZBNWXKCHSPK-SUMWQHHRSA-N 377.868 4.392 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219566079 SOBTWZPPKDJCLB-MSOLQXFVSA-N 399.487 4.280 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C[C@@H]1CCCO1 223326789 QBWXCYYFNXVURZ-TYPHKJRUSA-N 396.560 4.150 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1 223494172 ZWUYTDWAWYNBHF-CQSZACIVSA-N 395.908 4.091 0 40 GIAB C[C@@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 223932317 IVZIZPYLVIEKLN-KRWDZBQOSA-N 394.496 4.021 0 40 GIAB Cc1ccc(SCCNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1 225286175 BKZVIERMICOWOC-UHFFFAOYSA-N 379.529 4.379 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2ccc(OC)cc2)ccc1Cl 225557015 GJOMMJCPMPXMDB-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225712570 JNHOHBQEFLIZTA-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225730639 GDNFQQFDXCKMSH-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB CC(C)CN1CCO[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 257277049 NWGCCHQYLWFACL-IBGZPJMESA-N 397.441 4.079 0 40 GIAB O=C(CCCOc1ccccc1Cl)Nc1cnc(-c2cccc(O)c2)nc1 503096349 HORJIDXIJMWIJX-UHFFFAOYSA-N 383.835 4.300 0 40 GIAB CS[C@H]1CCC[C@H](NC(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 512735296 NPSDKRDKVNLVBI-GJZGRUSLSA-N 386.330 4.410 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)cc1)c1ccccc1C(F)(F)F 585148234 SWYGIKFMGOJITN-QGZVFWFLSA-N 375.346 4.429 0 40 GIAB Fc1ccc2c(c1)Cc1cccc(c1)CN(Cc1nccs1)CCOCCO2 643562668 XVIFPSPHUSLMQC-UHFFFAOYSA-N 398.503 4.284 0 40 GIAB Cc1ccc2nc(COC(=O)[C@H](C)c3cccc(CC(C)C)c3)cc(=O)n2c1 1124890518 TZMKYLKDPAKYIB-QGZVFWFLSA-N 378.472 4.048 0 40 GIAB Cc1cc(CNC(=O)N2CCNC(=O)[C@@H]2c2ccccc2)ccc1-c1ccccc1 1564606820 BTQYGKRNQDNKAK-QHCPKHFHSA-N 399.494 4.045 0 40 GIAB CCCn1nccc1C(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615126925 OWSHFQWGRQPSRY-QFIPXVFZSA-N 384.499 4.096 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)N1CCC(F)(F)CC1 2298216369 PLMJVQIFUWTQCG-CQSZACIVSA-N 391.289 4.463 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1ccc(I)cc1 2580303 GRUYCNBQSWFYHT-UHFFFAOYSA-N 388.245 4.378 0 40 GIAB CCCCN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 2431072 HJUZQYJAKLVYKE-HXUWFJFHSA-N 399.288 4.313 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)N(C(C)C)C(C)C)C3)cc1 4887965 VPGKDENRYGEAAF-SEJPIABJSA-N 387.568 4.409 0 40 GIAB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(=O)O 6959486 YVDWMPVVTMSDPC-KEBDBYFISA-N 392.249 4.370 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C\c2c(OC(C)C)ccc3ccccc23)C1=O 6954645 JGJJBCZNCUYNBP-WQRHYEAKSA-N 399.468 4.226 0 40 GIAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OC 7538544 ILGLEGATOCXRSR-UHFFFAOYSA-N 380.282 4.155 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 7928125 VODCPMFGAIXGEG-GFCCVEGCSA-N 393.270 4.302 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1 100493701 KMDUQRXCELLAMU-DPAVQSFQSA-N 399.922 4.262 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCC1 8480688 TVDYJZYXXZHPNA-UHFFFAOYSA-N 380.488 4.238 0 40 GIAB Cc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1 20721859 WQWIXRHEVZGQIY-NRFANRHFSA-N 397.906 4.073 0 40 GIAB Cc1c(NC(=O)c2cccs2)cc(Br)c(N)c1Br 8702077 DEHPWBSKJTZPDB-UHFFFAOYSA-N 390.100 4.416 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4cccs4)cs3)cn2)n1 32833248 AIYSUAZYSICRNJ-UHFFFAOYSA-N 381.486 4.321 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 59227219 RKZOBUBQWWZEAE-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CCc1ccc(NC(=O)CCCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 33000138 HOEQOCARMQNTDF-UHFFFAOYSA-N 395.459 4.278 0 40 GIAB COc1ccc(-n2c3c(c(SCc4ccccc4C)nc2=O)CCC3)cc1 15840457 KFNIFUIWFMCQMI-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)s2)o1)Nc1ccc(F)cc1F 12249036 ZRMORPDJKDCOKU-UHFFFAOYSA-N 387.820 4.461 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cccc(C(F)(F)F)c1)N1CCCC1 22679735 QBZJIQNAGBTBFU-SFHVURJKSA-N 392.421 4.281 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1N 21122027 NIKLOHCZLJUXKE-OCCSQVGLSA-N 399.520 4.193 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2cccc(C)c2C)CC1 22529695 GCYUFEJXODTENK-SFHVURJKSA-N 386.923 4.381 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3SC)n2)cc1OC 29472652 KUQHFGKNGCDDDU-UHFFFAOYSA-N 399.472 4.047 0 40 GIAB O=C(Nc1nc2c(s1)CCC2)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 25769236 OXVYXPPCWOIDFI-GOSISDBHSA-N 390.464 4.338 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cn2c(CSC)nc3ccccc32)cc1 25716580 OMZKWCDXNVRJEU-LJQANCHMSA-N 395.528 4.272 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2 12524840 GQKFGSARCVTWMR-FQEVSTJZSA-N 399.450 4.048 0 40 GIAB COc1ccc2c(CC(=O)N(C)Cc3ccccc3N3CCCC3)coc2c1 12542086 HPAQKVOKZFQWHK-UHFFFAOYSA-N 378.472 4.243 0 40 GIAB Cc1cc(C(=O)CN(C)Cc2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1 35269278 BAPXGFUQLULDCY-QGZVFWFLSA-N 397.544 4.208 0 40 GIAB CNC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1C 44175350 STBVUYRMSLMNRP-QGZVFWFLSA-N 394.500 4.333 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1C1CC1 7617418 AFHMMFAYUOHLRS-NSHDSACASA-N 385.518 4.164 0 40 GIAB CCCc1ccc([C@H](NC(=O)CNC(=O)c2ccoc2C)c2cccs2)cc1 58016787 PQWARMLZDPOSNL-NRFANRHFSA-N 396.512 4.238 0 40 GIAB CCN(CC)C(=O)[C@H](c1ccccc1)N(C)Cc1cc(OC)c(OC)cc1C 58169940 GGSKSOVONYQIPJ-QFIPXVFZSA-N 384.520 4.054 0 40 GIAB Cc1cc(CNC(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)on1 58171229 LYYIQKIWBBXKFI-UHFFFAOYSA-N 399.470 4.067 0 40 GIAB CCOC(=O)c1sc2ncc(-c3nc4sc(C)c(C)c4c(=O)[nH]3)cc2c1C 58169312 JCZRJDNRWKHYCE-UHFFFAOYSA-N 399.497 4.363 0 40 GIAB CCC(CC)(NS(=O)(=O)c1c(C)nn(C)c1Cl)c1ccc(Cl)cc1 58230943 XLLHMUHXTMSJKX-UHFFFAOYSA-N 390.336 4.029 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O 7769796 XRKFTMQWXLURTK-UHFFFAOYSA-N 398.418 4.120 0 40 GIAB COc1ncccc1NC(=O)c1nc(-c2ccn(C(C)C)c2)n2ccccc12 306130040 IUQNSCMTJIWFIQ-UHFFFAOYSA-N 375.432 4.040 0 40 GIAB O=C(Nc1ccnn1C1CCCC1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 8395074 GKEQJODOYRWUDC-KRWDZBQOSA-N 388.471 4.143 0 40 GIAB c1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 8310545 FGRBTLKXJLPCDK-SFHVURJKSA-N 377.444 4.235 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(Cl)cc1Cl 12996288 YHHLRVSNWVROSX-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CC(C)n1ncc2cc(NC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)cnc21 12977169 RHKMTHHTVQTQQI-ONEGZZNKSA-N 384.823 4.046 0 40 GIAB CSCc1cccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 12908276 CKVDNTLRCXXMNK-UHFFFAOYSA-N 399.541 4.248 0 40 GIAB Cc1c(/C=N/Nc2cccc(Cl)c2)c(O)n2c(nc3ccccc32)c1C#N 8079160 UXMPJWHXWXGGJW-FOKLQQMPSA-N 375.819 4.473 0 40 GIAB O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCCC1 4177957 KHWNHQHXXRCZIM-GXTWGEPZSA-N 384.427 4.231 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 8191185 UEQUEVXEALLDND-UHFFFAOYSA-N 380.425 4.039 0 40 GIAB COc1ccc(-c2nnc(CN[C@@H](C)c3ccccc3Br)o2)cc1 14023604 KIODWLWNSFXHHC-LBPRGKRZSA-N 388.265 4.359 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)Cc1csc(-c2ccc(OC)cc2)n1 14182199 PKXXMALVFXFRFN-UHFFFAOYSA-N 396.468 4.177 0 40 GIAB Fc1ccccc1-n1cnnc1SCCOc1cccc(Br)c1 4890435 PXQLLHZENLSLHS-UHFFFAOYSA-N 394.269 4.340 0 40 GIAB COc1ccc(CCNCc2ccc(-c3ccc([C@@H](C)O)cc3)o2)cc1OC 4942988 PEBPEKGWFZSTDU-MRXNPFEDSA-N 381.472 4.349 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3 4986075 OYGUJLIEXIRPHU-TXPKVOOTSA-N 397.515 4.300 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)Sc3nnnn3-c3ccc(C)cc3C)o2)cc1 17655474 MCGUAKPNQCHVAC-HNNXBMFYSA-N 392.488 4.491 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 8707985 KLKYGAWNVAXWBL-QGZVFWFLSA-N 394.544 4.111 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1 18212699 DUBQVPVRLLLWOE-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB CCOC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1cccc(Cl)c1 9250228 WIHKRAASOYHGIE-UHFFFAOYSA-N 378.881 4.259 0 40 GIAB Cc1nc(C)c([C@@H](C)NC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)s1 84062186 ALMMSUSNWRFMTI-PSLIRLAXSA-N 398.315 4.437 0 40 GIAB O=C(COc1ccccc1Cl)Nc1nn2cc(-c3ccccc3)nc2s1 9835389 XPXQBSZVTDWKJK-UHFFFAOYSA-N 384.848 4.129 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20040664 KVSLQWWMDXXFBT-FQEVSTJZSA-N 390.886 4.294 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)c1 408644570 GROBCXUVEIDJNR-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 408619924 OOMAENRBDACETL-UHFFFAOYSA-N 379.503 4.166 0 40 GIAB CC[C@H](C)CNC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306128482 HBLBKDMRZGKPMT-KRWDZBQOSA-N 387.487 4.022 0 40 GIAB COc1cc(NC(=O)Cc2cn(C)c3ccccc23)ccc1-n1nc(C)cc1C 72403089 CDVUMGWNKYRZEU-UHFFFAOYSA-N 388.471 4.171 0 40 GIAB O=C(CSCc1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 32793762 GQFQICJKQDZCDF-UHFFFAOYSA-N 380.263 4.050 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H]1c1ccccc1F 35476433 MFUWYOLTDMJPOY-INIZCTEOSA-N 384.270 4.114 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 33572065 AAGKZJKVANIOFD-NRFANRHFSA-N 392.455 4.314 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 222885925 JQHWEFHGNQOOMW-VQTJNVASSA-N 380.492 4.394 0 40 GIAB O=c1[nH]c(N2CCc3ccccc32)nc2nccc(/C=C/c3ccc(F)cc3)c12 40388575 PTJLCJOMUJPGGQ-VMPITWQZSA-N 384.414 4.322 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCOc2ccccc2Cl)c1C 225780381 QLOPOJHMYTZIPI-UHFFFAOYSA-N 392.908 4.191 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225010832 LSTHHPFYHDGHRC-SJORKVTESA-N 386.923 4.215 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 222886373 WGQWCPHNKMHPLA-PMACEKPBSA-N 380.492 4.394 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1ccc(Cl)cc1Cl 225798539 UPMKGKQHQSVDGZ-UHFFFAOYSA-N 394.233 4.432 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1cnc2sc3c(n2c1=O)CCCC3 223043450 DKLVQLWYTIYKEJ-UHFFFAOYSA-N 394.283 4.194 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCC[C@H](C)C1 225714651 YWINJQFPQLDMKL-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB CCc1cc(NC(N)=S)cc(C)c1NC(=O)c1ccc(Br)cc1 45891060 HXHDWCXDCOVXDX-UHFFFAOYSA-N 392.322 4.228 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2cccc(C)c2C)S(C)(=O)=O)cc1Cl 220355907 HGGXDTOJNLLOQO-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB COc1ccccc1OCCCn1c([C@@H]2CCCN2C(C)=O)nc2ccccc21 82086729 ZSRSVTHHCSMGKW-FQEVSTJZSA-N 393.487 4.197 0 40 GIAB COc1ccc(NC(=S)N[C@@H](C)COc2ccccc2C)c2cccnc12 225639023 YVSVRPARRSGAFQ-HNNXBMFYSA-N 381.501 4.306 0 40 GIAB O=S(=O)(Cc1cccc(Br)c1)NCc1ccc2ccccc2c1 222816418 RTDWXZCBOYTBDQ-UHFFFAOYSA-N 390.302 4.222 0 40 GIAB CCOc1ccc(C(=O)NCC2(c3cccc(C)c3)CCOCC2)cc1OCC 225067689 FWNIMCXTNJPUKP-UHFFFAOYSA-N 397.515 4.271 0 40 GIAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(NC(C)=O)cc2)CC1 257302562 SDJTWNOGJWXBKD-DEOSSOPVSA-N 396.531 4.404 0 40 GIAB Cc1cc(C)nc(Nc2cncc(C3CCN(Cc4ccc(F)cc4)CC3)n2)n1 257215453 CQDSQNKLAPDBMP-UHFFFAOYSA-N 392.482 4.146 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)N1CCC[C@@H]1c1n[nH]c(-c3ccccc3)n1)CC2 679603128 FOTPETFCGHUQCD-WOJBJXKFSA-N 387.487 4.314 0 40 GIAB O=C(N[C@@H]1CCc2ccccc21)c1ccc2c(c1)[nH]c(=O)n2C1CCCCC1 5001820 JTABQZDARWAMJW-LJQANCHMSA-N 375.472 4.252 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCc2n[nH]c(=S)n2Cc2ccccc2)cc1 5193724 WIBODYVAWDPPKT-UHFFFAOYSA-N 380.517 4.216 0 40 GIAB Cc1c(CCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(=O)oc2c(C)c(O)ccc12 12896142 OKXZSMGKPOCNGM-VOIUYBSRSA-N 397.515 4.475 0 40 GIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCOCC4)cc3)cc2c1 13561406 MFBLDWSHNREPQJ-UHFFFAOYSA-N 377.488 4.100 0 40 GIAB O=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N(Cc1ccccc1)C1CC1 31070261 GOZMOYBRFDXTFB-GOSISDBHSA-N 386.904 4.334 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(I)c2)cc1 12777531 NUKBJJQPQGNZLG-LBPRGKRZSA-N 381.213 4.006 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2c(F)cncc2F)CN1c1cccc(F)c1 2037988499 OQDJAGCVCBOZRX-NRFANRHFSA-N 389.421 4.163 0 40 GIAB CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1 3627048 IETGAMFAACLBCX-FQEVSTJZSA-N 383.488 4.258 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(Cl)c(Cl)c1 4279670 SZVKDIPKFFFLBT-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)C3CCCCC3)s2)cc1OC 16991929 BBUYJFQSSJLEAM-UHFFFAOYSA-N 388.533 4.375 0 40 GIAB CC[C@@H](C)[C@@H](N)C(=O)Oc1ccc2c(=O)c(-c3cccc(F)c3)c(C)oc2c1 20111201 BUQUFFQFNJQQKO-MPBGBICISA-N 383.419 4.186 0 40 GIAB biogenic Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c2nc3n(c2n1)CCCCC3 30801943 ULFCYBIBHMTWHI-ZIAGYGMSSA-N 394.441 4.317 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1 36395552 BDYQHBPAWFHNRF-UHFFFAOYSA-N 390.414 4.011 0 40 GIAB CC(=O)Nc1ccc(CNC[C@@H](c2c(F)cccc2Cl)N2CCCC2)cc1 30910913 GSZHOACVFZGKJL-FQEVSTJZSA-N 389.902 4.364 0 40 GIAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1CCSc1ccc(Cl)cc1 7184587 FNXMYZLWNQJHGC-SFHVURJKSA-N 392.933 4.277 0 40 GIAB Cc1nc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)sc1C 1329744 CXUJGRJMUVWDEJ-UHFFFAOYSA-N 395.513 4.429 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C[C@]1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 1624393 CEIIMNABGZPOEZ-LJQANCHMSA-N 389.238 4.196 0 40 GIAB CC(=O)C[C@@]1(O)C(=O)N(Cc2ccc(C)cc2)c2c(Cl)ccc(Cl)c21 4988099 HXROMPHHNSCNCZ-IBGZPJMESA-N 378.255 4.015 0 40 GIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2Sc2ccccc2)C1=O 6732295 KEWDTAQBRSTECB-LVLBFHFTSA-N 399.493 4.436 0 40 GIAB CC[C@H](C)n1c(S[C@@H](C)C(=O)NC2CCCCC2)nc2ccccc2c1=O 7237586 LPQUQJDISPIHNM-GJZGRUSLSA-N 387.549 4.297 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 7929383 VYOXGNKPHNWQGQ-LLVKDONJSA-N 394.652 4.061 0 40 GIAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)c2ccccc2)=N1 57401687 FUVQGWNRLIJLKK-UHFFFAOYSA-N 387.892 4.340 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)N[C@H](C)c1ccc2c(c1)CCC(=O)N2 45977415 DJKOADPGKNWBIT-LLVKDONJSA-N 381.457 4.087 0 40 GIAB Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1NS(=O)(=O)c1ccccc1 10365683 PISKQZVBBZTUCH-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccccc1Cl 8433652 YURPSTMQJYCCKW-UHFFFAOYSA-N 396.668 4.460 0 40 GIAB Cc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1 32744496 UMUZFXUEJKKJGJ-UHFFFAOYSA-N 396.437 4.414 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Br)cc2F)c1 21598603 KCNFRXMPQGGWCH-UHFFFAOYSA-N 386.604 4.281 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSCCOc1cccc(Br)c1 33047543 GTHIWOMSUDVLEU-BBRMVZONSA-N 386.355 4.256 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 20494290 CVJOIVRFZKWWKH-OFNKIYASSA-N 385.596 4.303 0 40 GIAB Cc1ccc(OCc2nc(C)c(C(=O)Nc3ccc(N(C)C)nc3)s2)cc1 24114934 KLRIRJZNXHYXQO-UHFFFAOYSA-N 382.489 4.052 0 40 GIAB Cc1oc(-c2ccccc2)nc1COC(=O)c1cnc2c(cnn2C(C)C)c1 12484718 BNHNWPFLZBQHSF-UHFFFAOYSA-N 376.416 4.333 0 40 GIAB Cc1cccnc1-n1c(S[C@@H]2CCCCCC2=O)nc2ccccc2c1=O 24751505 FXQWJTYNKLNLHH-GOSISDBHSA-N 379.485 4.083 0 40 GIAB CCc1ccc(-c2nc(CN3CCN(c4ccc(O)cc4)CC3)cs2)cc1 57585142 FBQVJLARVPKYDG-UHFFFAOYSA-N 379.529 4.400 0 40 GIAB COC(=O)c1ccc(OCc2c(C)nn(-c3ccccc3)c2Cl)c(OC)c1 27311214 WLAHGHZEPBNZPQ-UHFFFAOYSA-N 386.835 4.208 0 40 GIAB O=C(/C=C/c1ccccc1)NCc1ccc(CNC(=O)/C=C/c2ccccc2)cc1 3150485 KRKPIHONVBJZGO-YTEMWHBBSA-N 396.490 4.346 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C1CC1 7575259 XIPSYMNCZRITNZ-UHFFFAOYSA-N 396.365 4.134 0 40 GIAB CCc1ccc2oc(C(=O)N(Cc3ccco3)Cc3ccco3)cc(=O)c2c1 27795128 HWQJVAVLLMZGJF-UHFFFAOYSA-N 377.396 4.384 0 40 GIAB COc1ccc(CN2CC[C@]3(C2)Cn2c(-c4ccc(C)cc4)cnc2CO3)cc1 306144155 YXWUIISTLWHBKK-DEOSSOPVSA-N 389.499 4.042 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1cccc(Br)c1)c1nnc2ccccn12 58329963 YSLBIURYEUZQDH-OAHLLOKOSA-N 388.269 4.011 0 40 GIAB CCOC(=O)CSc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1 2208424 AEJQTARQKSRTCW-UHFFFAOYSA-N 384.501 4.262 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c2c1 2263880 UWKYRSFEAIMNKZ-INIZCTEOSA-N 377.488 4.144 0 40 GIAB Cc1ccc(Nc2nnc(-c3ccc(C(=O)NCCO)cc3)c3ccccc23)cc1 2291648 DYYUWXBYFDKALC-UHFFFAOYSA-N 398.466 4.071 0 40 GIAB Fc1ccc(-n2c(SCCc3ccccn3)nnc2-c2ccncc2)cc1 12633519 PWYVOBJKLKZHAY-UHFFFAOYSA-N 377.448 4.198 0 40 GIAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCCCC1 3342122 QTFNRGYAYYDEMW-UHFFFAOYSA-N 385.967 4.421 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 12734727 HVEKRZWJMZSMGQ-UHFFFAOYSA-N 398.506 4.442 0 40 GIAB COc1ccc(C)cc1/C=C/C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12793409 LYKWKZOUHCBVLI-VQFGERMISA-N 379.456 4.152 0 40 GIAB COC(=O)C[C@H](NC(=O)Nc1ccc(-c2nccs2)cc1)c1cccs1 48276287 CDMAVTCBRSHXKY-AWEZNQCLSA-N 387.486 4.298 0 40 GIAB COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(C)c(C)c2)o1 3427175 LKMCUNSFGVXELX-UHFFFAOYSA-N 392.407 4.271 0 40 GIAB CCOc1ncccc1C(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1 3486619 FHLHPTRAYMJIHF-LBPRGKRZSA-N 375.881 4.272 0 40 GIAB COC(=O)C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1 12977064 MGJNXBMCOBIDMF-FQEVSTJZSA-N 381.859 4.456 0 40 GIAB Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)c(Br)c1 12939740 ONOUXXWWHZWNAD-UHFFFAOYSA-N 376.250 4.100 0 40 GIAB Fc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 13213758 XBMPPHPSJCEIJU-YADHBBJMSA-N 397.413 4.025 0 40 GIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CC1(C(=O)O)CCCC1 13255030 LJILENIGOZJTPV-UHFFFAOYSA-N 391.445 4.158 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)CCc1nc2ccccc2s1 7945881 MCWZPWLRZVSREF-UHFFFAOYSA-N 381.545 4.387 0 40 GIAB COc1cccc(CNC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)c1 7961286 MYBWCMHZVVQVMF-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)N(c3ccccc3)C(C)C)n2)cc1 6141909 VLGXKCAGZRVEAF-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB O=C(COCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1 13844747 LALGPAGCERBIHU-UHFFFAOYSA-N 376.412 4.073 0 40 GIAB Cc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1 4496231 NXPOXBHZLCVOCF-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB CCCCc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 5399510 AZYFCXKVJKJNPL-UHFFFAOYSA-N 379.435 4.031 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1cc(Cl)nc(Cl)c1)CC2 5452276 YRDFVUOSRIHCRA-JTQLQIEISA-N 381.259 4.165 0 40 GIAB N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S1 4689774 LDBQUSFXIMFAKD-DHDCSXOGSA-N 389.274 4.167 0 40 GIAB O=C1C[C@H](c2cccc(Cl)c2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1 66087449 PKBDOTCYGCWZKN-OAHLLOKOSA-N 384.794 4.442 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)Nc1cccnc1Cl 4740002 PDLFXKFSDRMZOH-UHFFFAOYSA-N 376.037 4.168 0 40 GIAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccccc32)cc1 4812740 PKBFNXKOJSZQDD-XUZZJYLKSA-N 381.435 4.344 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)n2nc(-c3ccccc3)nc2N1 4965961 HPVOQBXMQZDEHO-FQEVSTJZSA-N 397.438 4.466 0 40 GIAB CCCS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1 69847781 RPWYUCUWEYQABE-UHFFFAOYSA-N 387.288 4.397 0 40 GIAB COc1ccc(OC)c(-c2nc(C(=O)NC3CC3)cc3c2[nH]c2ccccc23)c1 5907363 IHDJLDQJSYJMRY-UHFFFAOYSA-N 387.439 4.293 0 40 GIAB biogenic Cc1occc1-c1nnc(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)o1 8573296 VRDQHDMRJHUFTL-QGZVFWFLSA-N 383.473 4.266 0 40 GIAB CCc1ccccc1Nc1nnc(SCc2ccc(F)cc2)n(CC)c1=O 28536764 XATUXCPJEBNMCW-UHFFFAOYSA-N 384.480 4.396 0 40 GIAB CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Br)cc1 8917229 COOOMROYZUPESP-INIZCTEOSA-N 384.229 4.121 0 40 GIAB C[C@@H](NC(=O)CSc1nc(-c2ccccc2F)n[nH]1)c1ccccc1Cl 9051831 CKZKIXJAGKLRKV-LLVKDONJSA-N 390.871 4.234 0 40 GIAB CC(C)c1ccc(N2C[C@H](c3nc(-c4ccc(N(C)C)cc4)no3)CC2=O)cc1 9320963 PXKSQXIDWANOOV-GOSISDBHSA-N 390.487 4.447 0 40 GIAB C[C@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)Nc1ccccc1 9466144 LYKBGYPRQDDBIC-HNNXBMFYSA-N 378.453 4.417 0 40 GIAB CC[C@H](C)C(=O)N1CCC[C@H](C(=O)Nc2scnc2-c2ccc(F)cc2)C1 95348986 APLVVZGJIZTGCL-ZFWWWQNUSA-N 389.496 4.172 0 40 GIAB O=C(Cc1cccc(F)c1)N1CCC[C@@H]1c1nc(-c2ccccc2Cl)no1 98212182 OPHZGXROEFGJLF-QGZVFWFLSA-N 385.826 4.435 0 40 GIAB COc1ccccc1-c1cnc2n1C[C@]1(CCN(C(=O)c3ccc(C)s3)C1)C2 306139143 SQLCQGUSMIEKFI-JOCHJYFZSA-N 393.512 4.017 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2ccc(Br)cc2)c(OC)c1 408827867 MWVKIBPRXCKEJD-UHFFFAOYSA-N 392.249 4.068 0 40 GIAB O=C(c1cccnc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 502416181 OUQLQVURTYELHC-JOCHJYFZSA-N 391.902 4.282 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nc(O)c2c(C)csc2n1 408596614 SLHMKOCQFJRZLM-UHFFFAOYSA-N 379.894 4.398 0 40 GIAB COc1ccccc1OCCn1c(CN2CCCCCC2)nc2ccccc21 31903408 IUMOIBUXWPLWAL-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 38850848 WVWLMGIKXCKQQE-DEOSSOPVSA-N 376.544 4.380 0 40 GIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 72378919 DHMVTMUGYAJJGK-HXUWFJFHSA-N 392.478 4.436 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@H](C)c1ccccc1 32902139 LNKUIHYLRPEEHI-CYBMUJFWSA-N 395.484 4.217 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359819 WTMIPEVHFDCBNS-KRWDZBQOSA-N 381.911 4.393 0 40 GIAB COc1ccc(-c2noc(CCC(=O)NCc3cccc4ccccc34)n2)cc1 121443741 JARGPUMVYOGRJD-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB CCOc1ccc(CCC(=O)NCCOc2ccc(C)cc2C)cc1OCC 224394861 UOVAPFIDPIWFCP-UHFFFAOYSA-N 385.504 4.229 0 40 GIAB C[C@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 223932368 IVZIZPYLVIEKLN-QGZVFWFLSA-N 394.496 4.021 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225230457 KVABHFWXPMYNII-OALUTQOASA-N 398.522 4.399 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225213705 UZVINFQYSTTZOF-MSOLQXFVSA-N 384.495 4.090 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCc3cccc(OC(C)C)c3)ccc2c1 224886593 SHKIFEKQSYRCIS-UHFFFAOYSA-N 385.485 4.114 0 40 GIAB COc1cccc(OCc2nn3c(-c4cc5ccccc5o4)nnc3s2)c1 96193913 QYQFGOCBEBIQET-UHFFFAOYSA-N 378.413 4.187 0 40 GIAB COc1cccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c1OC(C)C 260775170 PPWNVTGPKAKARE-MDASCCDHSA-N 383.517 4.467 0 40 GIAB COc1ccc2[nH]cc(C3CCN(CCc4ccccc4C(=O)O)CC3)c2c1 652401310 YNGKJPQIVUFHKF-UHFFFAOYSA-N 378.472 4.297 0 40 GIAB CNC(=O)COc1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1OC 44025993 DRTNDEIBPAMMDX-XBXARRHUSA-N 388.876 4.254 0 40 GIAB CN1CCC[C@@H](c2cccc(C(=O)Nc3cc(-c4cc(F)cc(F)c4)[nH]n3)c2)C1 1611015134 GVQAVEXLVZRMHY-MRXNPFEDSA-N 396.441 4.416 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cc1C 1615120377 KIFKSIANQSWOGP-XMMPIXPASA-N 396.506 4.231 0 40 GIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(C)cc2C)C1=O 5305658 WZNRHUUOMVJOOX-QHCPKHFHSA-N 396.462 4.263 0 40 GIAB Cc1cc(-c2cncnc2C2CCN(C(=O)c3cccc4ncccc34)CC2)on1 12118315 RFFRAUGLYNRPSK-UHFFFAOYSA-N 399.454 4.008 0 40 GIAB O=C(CC1CCCCC1)N1CCC[C@H](Cn2nc(-c3cccs3)ccc2=O)C1 12145167 HDSVMWONYMTGEH-SFHVURJKSA-N 399.560 4.181 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)NCc1ccc(-c2nc(C3CC3)ncc2-c2ccccn2)cc1 12221987 ILYIFSYCOMJADB-BEFAXECRSA-N 384.483 4.355 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)cc(C)c(C)c4[nH]3)CC2)cc1 12523443 RUULMVBLONUOCK-UHFFFAOYSA-N 389.499 4.258 0 40 GIAB COc1cc(C(=O)O)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 13419625 CIXRJCXYJMCQCT-UHFFFAOYSA-N 393.395 4.203 0 40 GIAB C[C@H]1CCCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCO5)cc2)C1 13563016 RTGJEUCBKKRFRC-HNNXBMFYSA-N 391.471 4.105 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1 13709145 NILNVOJYKSKRQF-KRWDZBQOSA-N 378.447 4.095 0 40 GIAB CC(=O)N1N=C(c2cccs2)Sc2c1nc(-c1ccccc1)n2C(C)=O 16777601 WLFLYIRQMPBKIB-UHFFFAOYSA-N 382.470 4.092 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@H]2C1 17141335 VZSHNZIJGWRJFJ-WRBWDUGDSA-N 398.499 4.277 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 18109986 PBOXPNFYOKJACS-CHWSQXEVSA-N 377.893 4.469 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)C1 19214349 IGHCJAUUJDLUCZ-YFVAEKQCSA-N 381.520 4.188 0 40 GIAB CC1(C)C[C@H]([C@@H](CCNC(=O)[C@@]2(C)CCCO2)c2ccc(F)cc2)CCO1 19461078 IDOIPAWMUBQQKH-ZWCUEREDSA-N 377.500 4.190 0 40 GIAB Cc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccc(OC(F)F)cc1 19911267 MJPABXNJGXCISE-UHFFFAOYSA-N 378.766 4.083 0 40 GIAB CSc1ccc(CN2CCc3nc4cc(C(C)(C)C)nn4c(O)c3C2)cc1 12142919 DGWANRIWKVEGOF-UHFFFAOYSA-N 382.533 4.013 0 40 GIAB CC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 779339 ACCNRNWBPFQJAZ-UHFFFAOYSA-N 386.546 4.062 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1OC 5578881 JLUOJWSTJOIPMO-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CCOc1ccc(NC(=O)[C@H](C)Nc2ccc(NC(C)=O)c(Cl)c2)cc1 10946259 YQHLOFHKGJQPIY-LBPRGKRZSA-N 375.856 4.136 0 40 GIAB CN(C)C(=O)N[C@@H](Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 4531897 JGOXZKZDHMLDBM-SECBINFHSA-N 379.502 4.373 0 40 GIAB CN(C)[C@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 7598293 NUWOHQGIFKAKRO-HSZRJFAPSA-N 376.475 4.454 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)o1)c1ccccc1C(F)(F)F 1775967487 TTZNCFWDBNJIKD-ZDUSSCGKSA-N 381.375 4.490 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N(Cc1cccs1)C1CCOCC1 207961943 AXGYVBLOHGQPRZ-UHFFFAOYSA-N 399.491 4.109 0 40 GIAB Cc1nn(CCNC(=O)CSc2ccc(F)cc2)c(C)c1-c1cccs1 575612738 LNYYVXZZGOJXSM-UHFFFAOYSA-N 389.521 4.276 0 40 GIAB COc1ccccc1-c1csc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n1 40134086 OEZRFQHKGYPFHO-UHFFFAOYSA-N 382.441 4.491 0 40 GIAB CC(C)n1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21 720897 QZUAHPHJAARMBE-UHFFFAOYSA-N 376.445 4.389 0 40 GIAB O=C(NC1CCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918091 QDSITDITWXYKPR-UHFFFAOYSA-N 378.354 4.071 0 40 GIAB CC[C@@H](C)OC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 951366 LZGFAUQZGZRPJW-LLVKDONJSA-N 376.865 4.120 0 40 GIAB Cc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1 1068652 UMSGUVCGWCCJPJ-UHFFFAOYSA-N 376.464 4.301 0 40 GIAB O=C(O[C@@H](C(=O)NCc1cccs1)c1ccccc1Cl)c1ccco1 1341806 LPNAQQDGUDGMSF-MRXNPFEDSA-N 375.833 4.209 0 40 GIAB CC(C)CN(C(=O)COc1ccccc1)c1nnc(-c2cccc(F)c2)s1 1345501 FALHTQLIKKQMQY-UHFFFAOYSA-N 385.464 4.412 0 40 GIAB CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C)cc2C)nc1C 1914009 WSHMJHDBOUYOHF-UHFFFAOYSA-N 376.478 4.043 0 40 GIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3)[C@H]21 2292327 LJZQPEUGCZRGBA-NRFANRHFSA-N 386.407 4.023 0 40 GIAB CC(C)c1nc2sc3c(NC[C@H](C)O)ncnc3c2c2c1COC(C)(C)C2 2416647 LBLIOCVHRSZOPW-NSHDSACASA-N 386.521 4.007 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1C[C@H]1CCCO1 2424830 VSMICWNRUDGSNT-DNVCBOLYSA-N 395.842 4.171 0 40 GIAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 2435430 XKKQLOFWBCBPTL-UHFFFAOYSA-N 384.505 4.259 0 40 GIAB CCOc1ccccc1[C@@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 2502544 DOVNHCUKEDLHJS-JOCHJYFZSA-N 394.496 4.401 0 40 GIAB COc1cccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3323060 SWAXCIKWIVHCRD-UHFFFAOYSA-N 386.801 4.438 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)cc1 4066639 VEHRTWCKUOCSOF-LOSGSANQSA-N 386.492 4.081 0 40 GIAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1 4090600 DFAPKWKYCFDLLO-UHFFFAOYSA-N 377.469 4.315 0 40 GIAB O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1 4166973 SGHUEBCQKTUBEZ-UHFFFAOYSA-N 377.263 4.138 0 40 GIAB Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)o1 4543408 KYOQVBGCLLPWPT-LJQANCHMSA-N 379.485 4.062 0 40 GIAB CCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccs3)cc12 4735751 IGALPINIXCYRCO-UHFFFAOYSA-N 379.459 4.089 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NCc1ccccc1 4827733 QJRWRSWDFXUZHI-DEOSSOPVSA-N 395.462 4.030 0 40 GIAB Cc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 4894678 ALSDYDZJRKXIQN-OAHLLOKOSA-N 395.484 4.337 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(C)=O)nc3N2)cc1 5561247 ZQQQEFRFGODMMB-ROUUACIJSA-N 397.866 4.045 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)O[C@H](C)C(=O)Nc1ccccc1 6086265 LCLYZFBSQLDXSE-OAHLLOKOSA-N 375.852 4.378 0 40 GIAB O=C1C[C@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n2ncnc2N1 6225057 WBUSVTMDUOJRET-MRXNPFEDSA-N 389.242 4.096 0 40 GIAB CCn1c(-c2ccccc2)c(C(=O)CSc2n[nH]c(N)n2)c2ccccc21 6475401 FZJNIOMEFBGVLJ-UHFFFAOYSA-N 377.473 4.004 0 40 GIAB CCCCOc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 6651759 FMNJRPOSJNCOFO-RGEXLXHISA-N 394.471 4.357 0 40 GIAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(-n2ccnc2)cc1 7050215 FNXIIEACBBJIDB-LBPRGKRZSA-N 396.299 4.219 0 40 GIAB Clc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1Cl 7541402 ZMFVOQYENVEMEZ-UHFFFAOYSA-N 394.331 4.241 0 40 GIAB COc1cc(CSc2nnc(-c3ccco3)o2)c(OC)cc1Br 7564706 XAJFSMCYSXONPM-UHFFFAOYSA-N 397.250 4.402 0 40 GIAB Cc1c(-c2ccccc2)sc(NC(=O)C2CCCC2)c1C(=O)N1CCOCC1 7644984 XFYWOOXRPBGAPO-UHFFFAOYSA-N 398.528 4.325 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(F)cc1Cl 7848309 IQBMDYOLWSLWMV-LBPRGKRZSA-N 375.831 4.045 0 40 GIAB COc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccccc2F)cc1 8168036 HMIHZSXUPWTRCY-UHFFFAOYSA-N 377.462 4.291 0 40 GIAB CCCCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 8306774 LNTUVPYUBOYONX-QGZVFWFLSA-N 382.460 4.111 0 40 GIAB COc1cc(CN(C(=O)c2ccc(C)cc2)c2ccccn2)cc(OC)c1OC 8586653 NHLWKWJKXNKTJQ-UHFFFAOYSA-N 392.455 4.263 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccs2)n2ncnc2N1 8610079 QKKMMSNGSKMOEA-INIZCTEOSA-N 385.880 4.229 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc(F)c(F)c1 9037242 GOLDVLLZWIUXMN-UHFFFAOYSA-N 398.434 4.477 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1 9929516 RAPZLZCNFALSGT-UHFFFAOYSA-N 376.913 4.078 0 40 GIAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 10192229 YAINXHNHZJEVDC-UHFFFAOYSA-N 394.862 4.009 0 40 GIAB CN1C(=O)c2cccc3c(S(=O)(=O)Oc4cccc5ccccc45)ccc1c23 11691619 ZXSZTCUBEBASLS-UHFFFAOYSA-N 389.432 4.351 0 40 GIAB CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccn(C)n3)nc12 11695571 DBHXNZYJRCSJDC-UHFFFAOYSA-N 391.500 4.395 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1 11914181 YPRPMMGFTSATHK-CQSZACIVSA-N 399.422 4.461 0 40 GIAB CCN(CC)CCCNc1cc(C)nc2c(-c3ccc(OC)cc3)c(C)nn12 12113328 KJXSVKUELHUHRH-UHFFFAOYSA-N 381.524 4.166 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)c(Cl)c2)C1 12906190 HKSQLOSHDDQVHF-PXUDHTSWSA-N 386.854 4.370 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc21 15867621 KBAVUZAZLTVPKX-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2)cc1 16141840 MHDTXCJXHBXHKK-OAQYLSRUSA-N 378.472 4.411 0 40 GIAB Cc1ccc(C)c([C@H](NC(=O)[C@H](c2ccc(F)cc2)N(C)C)c2ccncc2)c1 19132176 GDXZUXWTONVCDX-PKTZIBPZSA-N 391.490 4.346 0 40 GIAB C[C@H]1Cc2cc(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1 19498116 MAASJQQDZZNDRB-HKUYNNGSSA-N 397.490 4.399 0 40 GIAB C[C@H]1Cc2cc(CN(C)C(=O)c3cc(-n4cccn4)ccc3Cl)ccc2O1 19715141 ACFBMEFVXBSZNZ-AWEZNQCLSA-N 381.863 4.121 0 40 GIAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)C(C)C)C3)cc(C(F)(F)F)c12 19742326 PELVACKXEUICNS-GFCCVEGCSA-N 397.445 4.159 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)OCc1nc(-c2ccccc2)no1 21758356 QPLICNCQLBGHKG-UHFFFAOYSA-N 375.384 4.068 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 22131196 FDTPJLIJIWXLQQ-DEYYWGMASA-N 385.533 4.051 0 40 GIAB C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cc2ccccc2o1 22275821 KNMLTJOVCIUNRX-CYBMUJFWSA-N 378.457 4.334 0 40 GIAB COc1ccc(-c2cc3nc(C)cc(NCCc4ccccc4)n3n2)cc1OC 23118827 CDFKUJLYZQEAPT-UHFFFAOYSA-N 388.471 4.377 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)c1 24488655 ZNULEXJVMMUUGR-UHFFFAOYSA-N 380.423 4.346 0 40 GIAB Cc1cc(OCC(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)ccc1Cl 24747536 CMCCIHZLCCWPFU-ZDUSSCGKSA-N 393.940 4.354 0 40 GIAB Cc1nc2cc(Cl)ccc2cc1C(=O)NCc1ccc(N2CCCC2)nc1 24914777 NOHMGUJKQQCZHE-UHFFFAOYSA-N 380.879 4.122 0 40 GIAB CC(=O)Nc1ccc2c(CN(C)Cc3ccc([C@@H]4C[C@@H]4C)o3)cc(=O)oc2c1 32844974 GSQMQZZPHYUAPL-ORAYPTAESA-N 380.444 4.100 0 40 GIAB O=C(N[C@H]1CCC[C@@H](OCC(F)(F)F)C1)c1cccnc1Oc1ccccc1 40081004 IOVISOHMWHRCTP-GOEBONIOSA-N 394.393 4.494 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2cc(F)ccc2F)c1 40268225 IFSBRDISPFGCEJ-CQSZACIVSA-N 385.370 4.291 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2cccn2-c2ncccc2C)o1 43277763 GUQDFIBEHJRYSY-UHFFFAOYSA-N 389.503 4.371 0 40 GIAB Cc1noc(-c2csc(S(=O)(=O)N3CCSc4ccccc43)c2)c1C 44892068 VWDPJMKQGGEUND-UHFFFAOYSA-N 392.527 4.321 0 40 GIAB COc1ccc(C2=CCN(C(=O)Cc3csc(-c4ccccn4)n3)CC2)cc1 53770853 SFNVNTLJLJJNHP-UHFFFAOYSA-N 391.496 4.072 0 40 GIAB CCOc1cc2c(cc1CN(Cc1ccccc1)Cc1ccncc1)OCO2 57797073 NTOKPWYFVDXWEP-UHFFFAOYSA-N 376.456 4.411 0 40 GIAB O=C(Nc1ccc(-c2nnco2)cc1)c1cccnc1Nc1ccccc1F 58291893 CCBTXOAFGBEFQJ-UHFFFAOYSA-N 375.363 4.267 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1cccc(F)c1)c1c(F)cccc1F 66627707 DCFZXCAXKOLHBG-OALUTQOASA-N 390.405 4.035 0 40 GIAB CN(C)CCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O 67258712 VKPMBLRDXNGAII-UHFFFAOYSA-N 391.899 4.043 0 40 GIAB CCO[C@H]1CCCN(C(=O)c2cc(C3CC3)nc3onc(CC(C)(C)C)c23)C1 67522314 FJJGZIOUHNYQSZ-HNNXBMFYSA-N 385.508 4.330 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(C(F)(F)F)cc1 72227822 VEVFCEWGFLLVMR-UONOGXRCSA-N 375.177 4.427 0 40 GIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCC1CCOCC1 72402576 ANIORLFFKYCLLS-MRXNPFEDSA-N 386.319 4.048 0 40 GIAB COCCn1ccc2c(NC(=O)c3sc(-n4cccc4)nc3C)cccc21 72403086 KHEYTOVZMQUHGD-UHFFFAOYSA-N 380.473 4.096 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cnc(C3CC3)s2)sc2c1CCSC2 95351238 OITLDKMPZYWDTN-UHFFFAOYSA-N 394.543 4.300 0 40 GIAB CCC(=O)c1cccc(S(=O)(=O)N[C@@](C)(c2ccccc2)C(F)(F)F)c1 95944114 QTFVFSQSLPDBRS-KRWDZBQOSA-N 385.407 4.035 0 40 GIAB COC(=O)[C@H](NCc1nc(C)c(-c2ccc(Cl)cc2)o1)c1cccc(O)c1 97376380 JIEYDZMQHIKBHN-GOSISDBHSA-N 386.835 4.013 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 100419930 MKOKTVVOTAYKHE-BOSZTNLGSA-N 397.563 4.433 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCCOc2cccc3ccccc23)c2ccc(C)cc21 100485518 WVXLMKKRNDDBHY-HSZRJFAPSA-N 388.467 4.141 0 40 GIAB COc1ccccc1[C@H]1Nc2ccccc2-c2nc(=O)c(-c3ccc(C)cc3)nn21 101459244 RLEXXRLKFMBCMI-QHCPKHFHSA-N 396.450 4.262 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219315900 GYEDFPKRHMEHEX-GOSISDBHSA-N 379.460 4.169 0 40 GIAB Cc1ccc(CNC(=S)Nc2ccc(N3CCc4ccccc4C3)nc2)o1 223907306 HWOCGYFTNWTAHV-UHFFFAOYSA-N 378.501 4.032 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C1CCCCC1 224556838 WSHKMZAITDWQBH-UHFFFAOYSA-N 376.453 4.145 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224765934 QSMCEYTZDHUCNP-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1 224859328 GSXNKZDWMWRQTQ-UHFFFAOYSA-N 380.400 4.040 0 40 GIAB Cn1c(/C=C2/SCCN2C(=O)COc2ccc(Cl)cc2)nc2ccccc21 225237231 XYWQEDPLMQRDLQ-UDWIEESQSA-N 399.903 4.180 0 40 GIAB COC1(C(=O)Nc2ccc(OCCCN3CCC(C)CC3)cc2)CCCCC1 225628812 XEESSLQPPAIZCN-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 225738568 SZYDCMMMJQXBRN-QGZVFWFLSA-N 382.460 4.146 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cn1 225868176 APWQMNFZKZMAJG-UHFFFAOYSA-N 386.467 4.477 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)c1 408627688 OTONNXSMRRJBTL-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)Nc1ccccc1Cl 409248088 FXBMWOJHRPUZCO-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB CC(C)CCC1=NN(C(=O)CSCc2ccccc2)[C@](O)(C(F)(F)F)C1 409366674 UPEXXRFVNBNZEY-QGZVFWFLSA-N 388.455 4.195 0 40 GIAB O=C(c1csc2c1CCCC2)N1CCC[C@H](c2cc(C(F)(F)F)n[nH]2)C1 461969982 VAHRIFPZEHPEHS-NSHDSACASA-N 383.439 4.389 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)cc1C)c1ccccc1OC(F)F 515711626 RCVWGHBSCAOIIS-OAHLLOKOSA-N 385.432 4.035 0 40 GIAB CCn1ccnc1[C@H]1CCCCN1C(=O)NCCc1c[nH]c2cccc(C)c12 572315052 ITDDLELHJDZSNF-LJQANCHMSA-N 379.508 4.172 0 40 GIAB O=C(NCc1cccc2ccccc12)N1CC[C@@H](Oc2ccncc2Cl)C1 575611400 WZBGCNTWSJCERD-QGZVFWFLSA-N 381.863 4.251 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)C1 622787264 HRNFPLDWSRGZGG-KBXCAEBGSA-N 389.293 4.192 0 40 GIAB CCOc1cccc2cc([C@@H](C)NC(=O)N[C@@H]3CCO[C@H]3c3cccnc3)oc12 623093553 VHANIDILOBZXGW-ZTQAJYAQSA-N 395.459 4.117 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)C2CCOCC2)Cc2ccccc21 643553554 ZRMKKXRFKNJNOX-UHFFFAOYSA-N 386.536 4.149 0 40 GIAB Brc1ccc([C@@H](Cc2ccccn2)NCc2cnn3c2CCC3)cc1 657446085 NGUQMLBMGDBFAD-LJQANCHMSA-N 397.320 4.060 0 40 GIAB C[C@@H]1CC[C@H](NC(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CS1(=O)=O 667051849 RIOFQXWXZLVVOZ-ACJLOTCBSA-N 392.908 4.094 0 40 GIAB Cc1ccccc1CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1cccc(C(F)(F)F)c1 1565550928 HQNUKYSPVKUMHY-PMACEKPBSA-N 388.433 4.389 0 40 GIAB CC(C)c1ccc(CN2CCC3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1 1615128426 JPBGZRUPBQDHTA-UHFFFAOYSA-N 396.506 4.347 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n(C)n1 1615160358 QQTHPUDOKBOXOF-FPOVZHCZSA-N 398.526 4.174 0 40 GIAB C[C@@H](NC(=O)N(C)Cc1cccc(O)n1)C(c1ccccc1)c1ccccc1 1675954193 DRJOZLZDIUEMPI-QGZVFWFLSA-N 375.472 4.149 0 40 GIAB O=C(C1CCN(Cc2ccccc2C(F)(F)F)CC1)N1CCC(F)(F)CC1 1889133983 GTSMOFBYEHFBHY-UHFFFAOYSA-N 390.396 4.175 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)C3(C(F)(F)F)CC3)CC[C@@H]2N1c1cccc(F)c1 2037988472 MHPNILCYTGVGLP-CJNGLKHVSA-N 384.417 4.374 0 40 GIAB CC(C)CNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890872 BSWOMRCDVJPXAX-UHFFFAOYSA-N 387.402 4.166 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C)o4)no3)C2)cc1 1364675 PXDKXEKFRTZOLQ-INIZCTEOSA-N 381.432 4.057 0 40 GIAB CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 1448018 VBMCXIGJJZBSQA-UHFFFAOYSA-N 392.329 4.421 0 40 GIAB biogenic O=c1oc2c(cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)s1 2497167 DZQDSCTVLSZXSH-UHFFFAOYSA-N 391.857 4.462 0 40 GIAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1cccnc1Cl 2658383 SUBRTGHTOBNELU-UHFFFAOYSA-N 396.830 4.110 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 2923362 MRUITIAYLBGSNS-QGZVFWFLSA-N 388.851 4.088 0 40 GIAB COc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1OC 3474080 LDTSGZRSERSJAX-UHFFFAOYSA-N 398.242 4.115 0 40 GIAB O=C(c1cccc(Br)c1)N1CCN=C1SCc1ccccc1F 4120533 KVHWICVUPRWMJS-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1cccc(Cl)c1C)C(F)(F)F 4786012 IXRHNYCNOHAHCS-INIZCTEOSA-N 394.821 4.044 0 40 GIAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 5197450 QWKKGODVRXOSMQ-MRXNPFEDSA-N 394.427 4.054 0 40 GIAB COc1ccccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 5244215 OECLQNPBCXSEPE-UHFFFAOYSA-N 394.393 4.332 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cccs4)nc3c1[C@@H]2c1ccco1 5348402 SSUBWQJORZWPLS-INIZCTEOSA-N 388.408 4.437 0 40 GIAB COc1cc(OC)c(N[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1Cl 5960006 WHVXEHIHJCZNEZ-DYVFJYSZSA-N 388.895 4.351 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1 6084016 QXSKTEUMNPNSBH-RPWUZVMVSA-N 398.506 4.222 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 6479649 SYPKINHONZEUIC-VGOFMYFVSA-N 394.424 4.010 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(F)c1 6496773 BQQZTBDHYCTTRU-HOTGVXAUSA-N 385.483 4.237 0 40 GIAB CCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)cc(Cl)c1O 6630742 QTFUVFKSOOPRIG-UHFFFAOYSA-N 394.899 4.081 0 40 GIAB C[C@@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1cccc(Cl)c1 7284025 ZFPSLJNMXZJHRE-SECBINFHSA-N 386.807 4.234 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl 7504682 ZJJHNMUGEUHGOY-MRXNPFEDSA-N 390.886 4.212 0 40 GIAB O=C(COc1ccc2ccccc2c1)Nc1cc(Cl)ccc1-n1cncn1 7683522 OYTYRALZFPEFGY-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(-c3ccccc3F)n[nH]2)c1C 7768285 IGNUXAHOIWGEHT-GFCCVEGCSA-N 386.452 4.122 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccc(OC)cc2)c1 8117399 KHMGPKLYJFBGDI-UHFFFAOYSA-N 379.865 4.007 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C(C)C)cc1 8133737 KAFJQKWCDJCWFD-CQSZACIVSA-N 382.485 4.163 0 40 GIAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2 8297943 YVBKOICSMMWLJI-QFBILLFUSA-N 394.490 4.295 0 40 GIAB biogenic,in-vitro Cc1cc(OCC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)ccc1C(C)C 8349574 UUVSYOIPGHCVAB-GOSISDBHSA-N 392.503 4.298 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCSc1ccc(Cl)cc1 8478381 XJVHXDBAIAKQSD-MRXNPFEDSA-N 379.909 4.415 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 8961203 PPNMPSHSLRYESU-UHFFFAOYSA-N 380.425 4.154 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1 9723917 URZGJXXQKXIGCH-MRXNPFEDSA-N 385.485 4.154 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC(C)(C)C)cc1Cl 10119177 ABHVJUNTQLFXSU-UHFFFAOYSA-N 384.863 4.366 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)cc1C 10433935 RRWVGTYQSSSNQA-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1cccc(Cl)c1Cl 10941868 ZLINREYXADAQSR-UHFFFAOYSA-N 378.259 4.393 0 40 GIAB COc1cccc(NC(=O)Nc2ccc(Nc3cc(OC)nc(C)n3)cc2)c1 11613270 XDAVENDFZYUAJA-UHFFFAOYSA-N 379.420 4.190 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(NCCc2ccccc2)sc1Cl 11666907 NKAOBOSOEHGNGC-UHFFFAOYSA-N 378.906 4.284 0 40 GIAB Cn1nc(C(F)(F)F)cc1[C@H]1CCCCCN1C(=O)c1cc(C2CC2)on1 12119639 UXHGPUFCPFTIFI-CYBMUJFWSA-N 382.386 4.062 0 40 GIAB CCOc1ccc2[nH]c(C(=O)N3CCC(OCc4ccccc4)CC3)cc2c1 12206070 HSOUECILKKPVPQ-UHFFFAOYSA-N 378.472 4.388 0 40 GIAB C[C@H]1C[C@@H]1C(=O)NCc1ccc(-c2nc(C3CC3)ncc2-c2ccccn2)cc1 12221988 ILYIFSYCOMJADB-KXBFYZLASA-N 384.483 4.355 0 40 GIAB COc1ccc(OCCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 12774398 XUKHELDBZHBCPS-GOSISDBHSA-N 382.485 4.438 0 40 GIAB O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(c2ccccc2Br)C1 12987061 SWZBMEKBGMUTLB-NSHDSACASA-N 393.668 4.094 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)C3CCCC3)cc2)cc1 13004648 QGTSWHCMUMFODL-UHFFFAOYSA-N 395.503 4.151 0 40 GIAB Cc1ccccc1OCc1nnc(SCc2nnc(-c3ccccc3)o2)o1 13586105 YWOKKDHRMRNYDD-UHFFFAOYSA-N 380.429 4.299 0 40 GIAB Clc1ccc(CN(CCCN2CCOCC2)Cc2ccncc2)cc1Cl 13989986 OWCZDPILCCDXGF-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3cnccn3)sc2c1 14199426 MHJLMUZPLAHCGW-UHFFFAOYSA-N 390.468 4.332 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(OC(F)F)c(OC)c1 15608795 KSQMYIVPKYTILQ-LBPRGKRZSA-N 392.402 4.077 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@H]4CCCC[C@H]4C)cc3C2=O)c1 15662302 VSNMZAVYYYATJD-QRWLVFNGSA-N 390.483 4.413 0 40 GIAB COc1cccc(CNC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)c1 15786530 RCQMIVZADXFPAF-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB COc1cccc(OCCn2c(CN3CCCCCC3)nc3ccccc32)c1 15831916 VHXPKWGTQAPZGM-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB COc1cccc(NC(=O)Cn2c(-c3nnc(C(C)C)o3)cc3ccccc32)c1 15881503 YNEOBMZCCBCGCB-UHFFFAOYSA-N 390.443 4.462 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)cc1C 17052841 WHENKIHIHUHIKJ-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB COc1ccc(C2=C[C@H](c3ccccc3)n3nc(SC)nc3N2)cc1OC 17077799 XJQNFGXYJFUFCP-MRXNPFEDSA-N 380.473 4.073 0 40 GIAB Fc1ccc(-c2ccc(CNCc3ccc(CN4CCOCC4)cc3)o2)cc1 17318235 YEEKXYIRQJXYEO-UHFFFAOYSA-N 380.463 4.208 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(C)c(F)c1 17915756 QIIOKYLWZKCDKM-UHFFFAOYSA-N 382.357 4.042 0 40 GIAB COc1ccc([C@@H]2N[C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)cc1 19237836 PVTNZGGNFFVFJV-RDPSFJRHSA-N 390.483 4.392 0 40 GIAB CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4F)c3)c2C1 19715668 NNKMJHDYEGYMPR-HNNXBMFYSA-N 396.466 4.462 0 40 GIAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 19909278 KBIRMKHVIYUZRU-UHFFFAOYSA-N 398.572 4.241 0 40 GIAB CCOc1ccc(CCC(=O)NCCSCc2ccccc2)cc1OCC 20107513 AKRLTBTWXWIRSX-UHFFFAOYSA-N 387.545 4.466 0 40 GIAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(CSc2ncn[nH]2)cc1 20611357 MZQBHIQBFQLRAY-UHFFFAOYSA-N 390.921 4.481 0 40 GIAB CCc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc(OC)cc3)ns2)cc1 21175546 WXWAJODVRAMLRA-CYBMUJFWSA-N 383.473 4.182 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCn2ccc3ccccc32)c(OC)c1 23313173 RZQXDWMFYQDKTE-OAQYLSRUSA-N 378.472 4.412 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccccc1N1CCc2ccccc2C1 25799277 QLBGFNJBGRJQOW-UHFFFAOYSA-N 375.472 4.425 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)SC2=S)cc1 28975139 CLWMMJXJGYSXFH-GZTJUZNOSA-N 387.482 4.205 0 40 GIAB O=C(CSCCOc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCCO2 32154902 OYYRXRKKHNMGGK-UHFFFAOYSA-N 393.892 4.252 0 40 GIAB COC(=O)CCCN(C)C(=O)c1cc2sc(Nc3ccccc3)nc2s1 32278398 UFGNNNJBHJPEFZ-UHFFFAOYSA-N 389.502 4.127 0 40 GIAB Cc1csc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 32564000 YTZYRSUHHXLVEU-OAHLLOKOSA-N 390.530 4.069 0 40 GIAB Cc1cc(C)nc(SCc2ccccc2C(=O)NCCc2ccccc2F)n1 32676235 CMQWXBFSEUZNPU-UHFFFAOYSA-N 395.503 4.497 0 40 GIAB CC(C)NC(=O)COc1ccccc1-c1noc(-c2cccc3ccccc23)n1 33325198 IZRZHXAABRYZDG-UHFFFAOYSA-N 387.439 4.460 0 40 GIAB Cc1cc(C)c(N[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 36635834 KHLJYHMNZYZWDQ-INIZCTEOSA-N 387.277 4.118 0 40 GIAB O=C(C1CC1)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 36708755 DKPZERWAUVLMPS-UHFFFAOYSA-N 389.499 4.264 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1NC(=O)c1ccccc1F 36709627 YLMHKOKXKSFKGT-UHFFFAOYSA-N 393.374 4.451 0 40 GIAB CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCC3)o2)cc1 39404192 LCVRWCJUCBBCKG-UHFFFAOYSA-N 398.484 4.173 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 40073909 UEMBNICLBSRFBP-CABCVRRESA-N 380.941 4.030 0 40 GIAB CN1CCN(C(=O)Nc2ccccc2OC(F)(F)F)[C@@H](c2ccccc2)C1 40104283 JNICDVPQVFADBQ-MRXNPFEDSA-N 379.382 4.106 0 40 GIAB COc1ccc(-c2noc(CCCc3nc(-c4ccc(C)cc4)no3)n2)cc1 41154649 FDJKTIIXVADJNM-UHFFFAOYSA-N 376.416 4.279 0 40 GIAB COCCOc1cc(NC(=O)N(C)[C@H](C)c2ccccc2F)ccc1OC 47505799 VAJFHGPKTQVTGE-CQSZACIVSA-N 376.428 4.084 0 40 GIAB O=C(Nc1cccc(OC(F)F)c1)NC1CCN(Cc2ccccc2)CC1 47908555 UCBKNBLDUSSLOC-UHFFFAOYSA-N 375.419 4.074 0 40 GIAB Cc1ccc2c(CN3CCN(c4cccc(Cl)c4)CC3)cc(=O)oc2c1C 54105997 RPXMDALGTZQTKE-UHFFFAOYSA-N 382.891 4.385 0 40 GIAB biogenic CCN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(F)cc1 57745050 MPWAIXHNFXENDM-MDWZMJQESA-N 380.463 4.131 0 40 GIAB O=C(NCCc1cccc2ccccc12)c1cn(-c2ccccc2Cl)nn1 58683156 RQRBDQZCDRIYOM-UHFFFAOYSA-N 376.847 4.046 0 40 GIAB O=C(NCc1ccc(-n2cnc3ccccc32)nc1)NC1CCCCCCC1 64240113 TZXOKZUZOZTHJW-UHFFFAOYSA-N 377.492 4.333 0 40 GIAB CC(C)n1ccc2c(NC(=O)Cn3nc(-c4ccccc4)ccc3=O)cccc21 71286832 PRQVFYNVVOLLNG-UHFFFAOYSA-N 386.455 4.085 0 40 GIAB C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)NC[C@@H](O)c1ccc(F)cc1F 78868897 BIVDDBMXMCGCDA-APPDUMDISA-N 387.348 4.012 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3ccc(Cc4nc[nH]n4)cc3)sc2C)s1 95980885 LKFQAXVZPOXQNO-UHFFFAOYSA-N 395.513 4.450 0 40 GIAB Cc1nc(-c2cccc(C(=O)N3CCN(CC(F)(F)F)CC3(C)C)c2)cs1 95984615 ITYWVOGPKFIFQF-UHFFFAOYSA-N 397.466 4.217 0 40 GIAB CN(CC(F)(F)F)C(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1 97164708 RJOKAAFHTUVFJT-AREMUKBSSA-N 384.423 4.162 0 40 GIAB CCOCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)ccc1OC 100763554 VPPNDIONRXIOFZ-FGZHOGPDSA-N 399.506 4.385 0 40 GIAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)[C@H](C)n2cnc3ccccc32)C1 105681497 BKSKKYZKRVDZJK-OALUTQOASA-N 390.531 4.146 0 40 GIAB C[C@H]1CN([C@H](CNCc2cc(F)ccc2F)c2c(F)cccc2Cl)CCO1 107335439 MPEJUPZVDJQQPK-ORAYPTAESA-N 398.856 4.309 0 40 GIAB CCCC[Sn](CCCC)(CCCC)CS(=O)(=O)O 195790808 IPVCITVLXOKCLC-UHFFFAOYSA-N 385.158 4.263 0 40 GIAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)ccc1OC 222660863 MLWLBRJNQJIOPL-XPGWFJOJSA-N 383.517 4.468 0 40 GIAB CCOc1ccccc1CNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 223256199 UZMNNPRUDMDHRP-UHFFFAOYSA-N 377.506 4.004 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 223814406 GDTQVWWYSMRMHA-SFHVURJKSA-N 396.506 4.153 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224176147 WNSJSXZIMZZGEZ-LJQANCHMSA-N 398.572 4.277 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(F)(F)F)cc2)cc1Cl 224965371 YFXBESYMGXOTMH-UHFFFAOYSA-N 379.787 4.193 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NCC2(c3ccc([C@@H](C)O)s3)CCCC2)c1 225683786 XTFJOCOIPVWLBL-MRXNPFEDSA-N 393.574 4.209 0 40 GIAB COc1ccc(C)cc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 225731752 KZHBWOXRXUNVSQ-RGEXLXHISA-N 392.480 4.475 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3C[C@@H](C)C[C@@H](C)C3)c(C)cc2N)cc1OC 226331386 CQOMSENLQRVHLA-GASCZTMLSA-N 397.519 4.329 0 40 GIAB C[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)N[C@@H]1CCCC[C@H]1C 245228329 QHQZLLNWULXNRK-VWKPWSFCSA-N 381.472 4.299 0 40 GIAB C[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1cccc(Cl)c1 257257938 KRRXVZUFTVPALY-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB O=C(c1cncs1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257270676 MVFRGVDPVVKIRT-AWEZNQCLSA-N 387.892 4.395 0 40 GIAB O=Cc1cc(Br)c(Sc2nc3c(c(C(F)(F)F)n2)CCC3)o1 408552263 KVRDNQUZCVQZHS-UHFFFAOYSA-N 393.184 4.303 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1F 408707218 HYCZDKTVFBQWTG-LBPRGKRZSA-N 380.341 4.145 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccccc2F)C(=O)N1c1ccc(Cl)cc1 409243166 ZJZNDADYZRTBIL-SFQUDFHCSA-N 381.794 4.367 0 40 GIAB O=C1CC(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)(c2ccccc2)C1 570368923 NUJDYVCONSTPQI-UHFFFAOYSA-N 390.464 4.240 0 40 GIAB CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)N[C@@H]1CCC[C@H]2CN(C(C)=O)C[C@@H]21 582085865 YVHNCMJJNUFWPC-YNEMMHOKSA-N 388.596 4.382 0 40 GIAB CC(C)CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1ccco1)C2 585107459 WPKGQVZCJKFUKE-HSZRJFAPSA-N 390.487 4.073 0 40 GIAB Cc1ccccc1-c1n[nH]c2c1CCN(C(=O)Cc1ccccc1Cl)CC2 585110459 YMVFKVFQODQJJG-UHFFFAOYSA-N 379.891 4.208 0 40 GIAB CC[C@@H](CNC(=O)N1CCC[C@@H](OC)CC1)Cc1cccc(Br)c1 679971853 VCENKMJSIWQLRD-CRAIPNDOSA-N 397.357 4.228 0 40 GIAB FC(F)(F)c1ccnc(N2CCC(COc3cc(C4CC4)ncn3)CC2)c1 1565522262 FPEBEYCETWSKON-UHFFFAOYSA-N 378.398 4.063 0 40 GIAB O[C@H]1CCCN(C[C@H](O)Cc2ccc3ccccc3c2)[C@H]1CCc1ccccc1 1654845245 YUIHAAFSAALIMR-ZNZIZOMTSA-N 389.539 4.201 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@H](O)c1cc(-c2ccco2)cs1 1775968697 LLOGWJIRKZKFCF-OAHLLOKOSA-N 377.462 4.089 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C[C@@H]1Cc2c(O)nc3ccccc3c2NC1=O 1857657203 CXVHBZJMKTWYCU-LBPRGKRZSA-N 395.846 4.042 0 40 GIAB Cc1csc(C(=O)N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)c1 1888860311 SXXKQHQHADTKFA-UHFFFAOYSA-N 397.466 4.459 0 40 GIAB COc1ccc(CN2C(=O)CCC23CCN(C(=O)CC2=CCCCC2)CC3)cc1 2055819338 FDZANWAVXKPCDJ-UHFFFAOYSA-N 396.531 4.069 0 40 GIAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)OC(C)C)cc1 649420 GBYPCEUCZLTFPJ-UHFFFAOYSA-N 397.500 4.198 0 40 GIAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccncc1 984147 AOWCSXVKZJCLRS-UHFFFAOYSA-N 376.026 4.491 0 40 GIAB O=C1c2ccccc2N[C@](C(=O)O)(c2ccccc2)N1c1ccccc1Cl 1080684 KZTXTOBAXYGNPZ-OAQYLSRUSA-N 378.815 4.350 0 40 GIAB Cc1ccc(S[C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 1095895 LUCPXHJEEBKADF-HNNXBMFYSA-N 381.375 4.318 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1cccs1 2146426 WEZIKLAPLJHWDG-UHFFFAOYSA-N 382.359 4.267 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(C)C2=O)cc1 2332739 XAMAGBJBSKQBOE-HWBMXIPRSA-N 398.462 4.436 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 2469425 QVZGYOYFUHHLSF-HNNXBMFYSA-N 389.879 4.473 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N2C(=O)[C@@H](C)SC2=N1 2487120 CKPAJVZBXTWBPU-BEFAXECRSA-N 392.480 4.079 0 40 GIAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)[C@H]1COc2ccccc2O1 4088572 NMNDFDLYZPAPJJ-CQSZACIVSA-N 382.466 4.194 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)c1OC 4176161 MIODLOQZVAHAPO-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB COc1cc(Br)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1O 5128780 XIBIPAUXQWTKAV-NYYWCZLTSA-N 380.625 4.309 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCN(C)C)c23)CO1 5157597 JZQLBEVXCYUYNN-LJQANCHMSA-N 394.610 4.407 0 40 GIAB CC(C)(C)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 5638179 WDHOMQIRIPVUPT-UHFFFAOYSA-N 384.501 4.137 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1C 6672544 PAOOGPUMKGALSG-UHFFFAOYSA-N 389.455 4.364 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 6939907 CGPFAKKNRZVNLB-UHFFFAOYSA-N 377.322 4.406 0 40 GIAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)C(=O)N(C)C 7113061 OZJFBRFUOAMHNX-GFCCVEGCSA-N 393.940 4.124 0 40 GIAB COc1ccc(OC)c(N(CC(=O)c2ccc(F)cc2)C2=NCCCS2)c1 7275129 AEZZQKIOVBRCLF-UHFFFAOYSA-N 388.464 4.025 0 40 GIAB Cc1ccc2nc(COC(=O)CC(c3ccccc3)c3ccccc3)cc(=O)n2c1 7420767 HFESTZBQXIPZRM-UHFFFAOYSA-N 398.462 4.268 0 40 GIAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 7881460 YKLOYLGPOLJZFE-RDJZCZTQSA-N 399.874 4.124 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1 8189664 VEPRCOIPGYNRCG-QGZVFWFLSA-N 390.483 4.006 0 40 GIAB COc1ccc(Br)cc1CNn1c(-c2ccccc2)n[nH]c1=S 8493036 JJINNBKVVMXGCI-UHFFFAOYSA-N 391.294 4.122 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3cccc(C)c3)cc21 8959721 JYLXMZIGYUNLTP-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 10253530 XOEUOTZPOQUTMA-UHFFFAOYSA-N 386.498 4.245 0 40 GIAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)C(CC)CC)n3)cc21 11967188 XJJVORKLEJJZSM-UHFFFAOYSA-N 387.505 4.320 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1cc(-c2ccc(Cl)cc2)on1 12235663 QGYSVQVMDMUVAU-UHFFFAOYSA-N 377.227 4.344 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(C)c3s2)on1 12422290 IPJCAXACJJSNCF-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(F)cc1F)O[C@@H](C)C2 12586209 QHPLFDUNBDIBCQ-NWDGAFQWSA-N 376.403 4.126 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)n2c2ccccc12 12693116 SGYBASPIHPMQNF-FRFSOERESA-N 382.533 4.224 0 40 GIAB C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@@](=O)CCOc1ccc(F)cc1 12859996 XKLISPFBONRZNV-YVORESIASA-N 391.508 4.278 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccccc1OC 12860025 NBHZLWPZRRNUGQ-BPUDTRNYSA-N 395.499 4.212 0 40 GIAB biogenic CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)CC 13925092 MNZOBSRTKOTMNO-WJDWOHSUSA-N 399.830 4.399 0 40 GIAB Cc1nnc(SCc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)n1C1CC1 14186319 UOPJXILSIRZTEK-UHFFFAOYSA-N 395.513 4.179 0 40 GIAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)C(F)(F)F)c2)c1C 14405509 DVPZFNRSXWFTDY-UHFFFAOYSA-N 382.386 4.053 0 40 GIAB CN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2cn3ccccc3n2)cc1 15502342 HQNYRJSNVUBURR-QFIPXVFZSA-N 384.439 4.110 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Br)s1 16507052 CNUNQABFADIUKS-UHFFFAOYSA-N 393.350 4.427 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(O[C@H](C)C(=O)c4ccccc4)c3)C(=O)[C@H]2C1 18241662 TVMYHEWRFLXKRW-CZAAIQMYSA-N 389.451 4.183 0 40 GIAB CC(=O)N1CC[C@@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)(C)C)C1 19016415 DEVZJRAGNNABQO-DEOSSOPVSA-N 396.506 4.189 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)[nH]n1 19236577 UDSHOUDXPIKVPA-UHFFFAOYSA-N 386.455 4.074 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)CC)C1 19498657 KWXCSVFLUAJXFJ-RUZDIDTESA-N 392.543 4.359 0 40 GIAB O=C1/C(=C\NCc2ccccn2)c2ccccc2C(=O)N1c1cccc(Cl)c1 19820071 RGSRXBHPTARJRF-ZHZULCJRSA-N 389.842 4.053 0 40 GIAB Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1 20121061 RLSHYNOKTHJYFA-DEOSSOPVSA-N 395.510 4.178 0 40 GIAB COc1ccccc1CN(C)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 22240808 BBUQDPSNKVKYIC-JOCHJYFZSA-N 377.484 4.234 0 40 GIAB COc1ccc(NC(=O)CCCNC(=O)c2ccco2)cc1Cc1ccccc1 24968545 DCLDZXPQDQIEFY-UHFFFAOYSA-N 392.455 4.028 0 40 GIAB O=C(COc1cccc(Cl)c1)NC[C@@H](c1cccs1)N1CCCCC1 27741192 PHDICRLWPZAMNI-KRWDZBQOSA-N 378.925 4.124 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2ccccc2o1 28289082 AFJDNOVGDRZSGQ-GOSISDBHSA-N 396.874 4.013 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)C2CCN(c3cnccn3)CC2)C(C)C)cc1 32411946 BUOQTVBMOTUUSF-JOCHJYFZSA-N 380.536 4.330 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1C 32971022 JTBGCJCSXGAIHE-INIZCTEOSA-N 389.473 4.043 0 40 GIAB CCOc1ccc(NC(=O)c2cc(Br)c(OC)c(OC)c2)cc1 33619024 GIZGZPLHUFPNLN-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB COc1cc(-c2nc3ncccn3c2Nc2ccc(C)cc2C)cc(OC)c1O 35615754 SHRXPNHTXRILAG-UHFFFAOYSA-N 390.443 4.480 0 40 GIAB Cc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(C)c(C)c4)no3)n2)cc1C 38652063 MSEWTMNKFXZXFZ-UHFFFAOYSA-N 386.455 4.242 0 40 GIAB O=C(NCCSC1CCCCC1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38852821 DOUABADVHFJMNZ-SFHVURJKSA-N 378.557 4.220 0 40 GIAB O=C(O)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 39757197 IBPXTRGWUZHSKN-UHFFFAOYSA-N 390.842 4.028 0 40 GIAB O=C(NC1CCN(C2CC2)CC1)c1ccccc1OCc1ccc(Cl)cc1 40051912 WVIJKSYBXAHJBD-UHFFFAOYSA-N 384.907 4.276 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1F 40104877 BCFMMUGDWHSZTP-UHFFFAOYSA-N 382.439 4.301 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Nc1ccc(C(F)(F)F)cc1 41105026 ZDXRCAWAJKYMGU-MRXNPFEDSA-N 393.409 4.160 0 40 GIAB COc1cc(CNC(=O)c2ccc(CN3CCCC3)cc2)ccc1OC(C)C 44905310 ZCGNLCBHPVNIBX-UHFFFAOYSA-N 382.504 4.008 0 40 GIAB Cc1ccc(C(=O)C2CCN(CC(=O)Nc3cc(Cl)ccc3F)CC2)cc1 48365525 QCSYQSWLHPQDRW-UHFFFAOYSA-N 388.870 4.321 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc([S@@](C)=O)cc3)ccc2n1-c1ccccc1 48434531 JUPIIDNJAYCVBA-NDEPHWFRSA-N 389.480 4.324 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCC(c2nnc(-c3ccco3)s2)CC1 49362992 FDZDJOGRDCEKOZ-UHFFFAOYSA-N 396.497 4.428 0 40 GIAB Cc1cc(CN2CCN(Cc3csc(-c4ccc(Cl)cc4)n3)CC2)no1 50275314 SYGSNEBIMDGXIU-UHFFFAOYSA-N 388.924 4.078 0 40 GIAB O=C(/C=C/c1ccccc1Cl)NCc1cccc(NC(=O)c2ccncc2)c1 55986788 RYLGMOLNSHAUKM-CMDGGOBGSA-N 391.858 4.317 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N[C@H](C)c3ccccc3)n2)cc1 57486877 SEAZPFLTAYPAMP-QGZVFWFLSA-N 386.455 4.391 0 40 GIAB CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1 59985032 DVXYDCNVDJKJHQ-ZDUSSCGKSA-N 382.407 4.191 0 40 GIAB COc1cccc(COC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)c1 60350563 BNZJLDUSPUECSN-HXUWFJFHSA-N 393.405 4.193 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccnc(Oc3ccccc3)c1)CC2 71850266 OFHSVOGAIMFHSK-UHFFFAOYSA-N 390.439 4.090 0 40 GIAB C[C@](O)(CNCc1cccc2c1OCCO2)C(c1ccccc1)c1ccccc1 72289918 JNVQWHMIBIDNIU-VWLOTQADSA-N 389.495 4.131 0 40 GIAB COc1ccc(CNC(=O)N2C[C@@H]3CCCC[C@]32c2ccccc2)cc1OC 83960275 RFNREVKYJNTLFD-CVDCTZTESA-N 380.488 4.315 0 40 GIAB Cc1cnn(-c2cccc(NC3CCN(Cc4ccc(Cl)cc4)CC3)n2)c1 84265380 JAEJEVHMOWRICX-UHFFFAOYSA-N 381.911 4.306 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCCc2ccccc2Br)C1 89212696 JATAKBOVCWQGEM-OAHLLOKOSA-N 397.357 4.228 0 40 GIAB O=C(/C=C/c1cncc(F)c1)NC1(c2nc(-c3ccsc3)no2)CCCCC1 89885467 OQBBTQABXCKYNU-SNAWJCMRSA-N 398.463 4.321 0 40 GIAB O=C(Nc1cc(F)c(F)c(F)c1)N1CCC[C@H](n2nccc2C(F)(F)F)C1 95466242 BZOWFNNFCFRABO-JTQLQIEISA-N 392.303 4.188 0 40 GIAB Cc1nn(C)c2sc(C(=O)Nc3c(-c4ccco4)nc4ccccn34)cc12 95964296 NGTSBYTVSRZYOP-UHFFFAOYSA-N 377.429 4.103 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 222441843 JYJGQAFGECVVOG-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3C)N21 222648813 JRSDBXNZBZJNKR-PNHOKKKMSA-N 383.517 4.387 0 40 GIAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C)ccc1Cl 222755214 MIFZMUJLYSFEBF-RTBURBONSA-N 382.920 4.436 0 40 GIAB COc1ccc(C)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 223744966 GERNHRAZUPBQBB-ZHZULCJRSA-N 390.439 4.315 0 40 GIAB COc1cccc(-c2cnc(CCC(=O)N[C@H](C)CCc3ccccc3)o2)c1 224850997 SFLYZBXBVAVAFP-QGZVFWFLSA-N 378.472 4.420 0 40 GIAB O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1ccnc(-c2ccsc2)c1 225755715 HTOJWXJNXXKQQJ-UHFFFAOYSA-N 392.459 4.129 0 40 GIAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(C)c(Cl)c3)n2)c1 225822155 JBMZLAHWBHXVLB-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB Cc1ccccc1-c1noc(CNC(=S)Nc2ccc(F)c(Cl)c2)n1 225828784 FTHWNWGOAZZDCQ-UHFFFAOYSA-N 376.844 4.324 0 40 GIAB NNc1nc2c(Cl)cc(NC(=O)c3ccccc3Br)cc2s1 226310191 DSULKDCUYZYMBH-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1 226353219 GWCQTLHKMIJETH-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N)cc1Cl 227147965 MQOGSTUNNUQWJU-UHFFFAOYSA-N 383.673 4.481 0 40 GIAB COc1ccc(COc2ccc(/C=C/C(=O)N3CCCCC3)cc2OC)cc1 255189714 RPGBFHJUQXYZDO-UKTHLTGXSA-N 381.472 4.309 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257287130 POQWLIIBTPEWCJ-KRWDZBQOSA-N 376.884 4.397 0 40 GIAB Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)CCc4ccccc4)CC3)n2n1 257320076 VVGVIQLDMJLSLU-MXVIHJGJSA-N 376.504 4.061 0 40 GIAB Fc1ccc(CN2CCO[C@H](c3nnn4cc(-c5cccs5)ccc34)C2)cc1 306140570 UXNQDODINLIVCF-IBGZPJMESA-N 394.475 4.170 0 40 GIAB COc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 408625606 FASFMFFDMFXSMQ-UHFFFAOYSA-N 378.453 4.195 0 40 GIAB CCn1c(S/C(=C\c2cccnc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631615 ACIJXDYCVVTRDL-GDNBJRDFSA-N 386.864 4.231 0 40 GIAB Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1C 408639977 GZWKFRXCHXTLDL-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB Cc1ccc(C)c(CN2CCOC[C@]3(CC(=O)N([C@@H](C)c4ccccc4)C3)C2)c1 585104798 UCTLJIUXJAMCEK-SQJMNOBHSA-N 392.543 4.116 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O 601084596 PBTSOZWYJRTQKD-CQSZACIVSA-N 378.259 4.229 0 40 GIAB COc1cccc(C(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)c1 903114 XJLJPQPCVHKKLE-UHFFFAOYSA-N 377.469 4.483 0 40 GIAB COc1ccc(CC(=O)NCCc2csc3ccc(Cl)cc23)cc1OC 976704 RNNWUWBSIIATCA-UHFFFAOYSA-N 389.904 4.473 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)cc1 1000057 YRKPJHUUPZJPRW-UHFFFAOYSA-N 381.457 4.331 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1Cl 1256034 HVXZHRNWBYMCRI-UHFFFAOYSA-N 395.868 4.224 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C)cc4)no3)C2)cc1 1363282 TWRWQCXYAFPMDS-IBGZPJMESA-N 391.471 4.464 0 40 GIAB COc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccc(F)cc2)cc1 1381253 GUMSVIIIWAJOHD-IBGZPJMESA-N 399.443 4.110 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)cc1 2310090 TXXCTPKDBDDJQO-UHFFFAOYSA-N 395.484 4.295 0 40 GIAB COC(=O)c1sc2cc(NC(=S)NCc3ccco3)ccc2c1Cl 2791145 KHKGXKBRVKXCBJ-UHFFFAOYSA-N 380.878 4.421 0 40 GIAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc(F)cc1 2970230 JZXYEBWDFNZPAB-UHFFFAOYSA-N 399.491 4.075 0 40 GIAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 3232102 JHZTZIOHYLEHSM-UHFFFAOYSA-N 393.472 4.015 0 40 GIAB COc1ccc(CCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1OC 3409021 YFNXPXRGMLYMMB-UHFFFAOYSA-N 396.439 4.103 0 40 GIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]2(O)[C@H](C(=O)c1ccccc1)c1ccccc1 3589583 JMXWDYGKEGMKQH-CVDCTZTESA-N 391.854 4.455 0 40 GIAB O=C1[C@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=O)N1c1ccccc1 4723383 DJXILRCSSCKBJQ-ZBFHGGJFSA-N 389.274 4.032 0 40 GIAB FC(F)(F)c1cc(-c2ccccc2)nc(N2CCN(c3ccccc3)CC2)n1 4734315 MXPJFRWGFJJYNT-UHFFFAOYSA-N 384.405 4.489 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N[C@H]4C[C@H](C)CC(C)(C)C4)sc3nc12 4882674 DDDYVOVNAYOQHF-JSGCOSHPSA-N 383.517 4.162 0 40 GIAB N=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)S1 5512976 URFHGBUOZKTSKB-AUWJEWJLSA-N 393.251 4.351 0 40 GIAB CCCOc1ccc(NC(=O)c2c(O)n(CCC)c3ccccc3c2=O)cc1 5739099 UDGYMCKORGZTFQ-UHFFFAOYSA-N 380.444 4.158 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 6206356 CTTVOBUDVJLBHU-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1 6649876 JXBQEIAIHQUADP-UHFFFAOYSA-N 397.438 4.145 0 40 GIAB CCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(F)cc2)c2ccccc21 6659150 BCDSYKNZXJGBEU-HSZRJFAPSA-N 387.414 4.118 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(O[C@H](C)CC)cc2)cc1 6713209 LFDJWRDBWNOVEA-CQSZACIVSA-N 399.516 4.339 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cccc(OC)c1 6753247 ZZRVEAMWJVINGY-OAQYLSRUSA-N 377.444 4.055 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccc(-c2nc3cccnc3s2)cc1 6781357 HYNPXSFSXURFJH-UHFFFAOYSA-N 376.441 4.404 0 40 GIAB CCC(=O)Nc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1 6786535 ZRYBQHZBGDXSFM-UHFFFAOYSA-N 397.891 4.305 0 40 GIAB O=C(NC1CC1)[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 7114012 KUIZNXNLNFFOQU-LJQANCHMSA-N 390.512 4.257 0 40 GIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1F 7193648 DQYXSPQBUQQAFL-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB CCNC(=O)COc1ccc(/C=C/c2ccc3cc(C)ccc3n2)cc1OC 7586312 VTANCFGIOVOZBO-RMKNXTFCSA-N 376.456 4.237 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3cc(C)cc(C)c3C)n2)c1 7759672 ZXSBKHCRHXFBEM-UHFFFAOYSA-N 379.460 4.008 0 40 GIAB Cc1cc(SCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)nc2ccccc12 7782417 KJHLPWIVXGETJM-UHFFFAOYSA-N 388.492 4.354 0 40 GIAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)Cc2coc3c(C)c(C)ccc23)cc1 7785270 HXTTXBYZFJWPBO-HNNXBMFYSA-N 393.439 4.365 0 40 GIAB O=C(CSc1ncnc2sccc12)OCCOc1cccc(Cl)c1 7786835 AESGGNGWGPNGCQ-UHFFFAOYSA-N 380.878 4.059 0 40 GIAB Brc1cc2c(cc1CSc1nnc(C3CC3)n1C1CC1)OCO2 7904848 NXJMJXWGSHFQOT-UHFFFAOYSA-N 394.294 4.274 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 7928177 PMXATHOEXNGMSO-GOSISDBHSA-N 380.488 4.202 0 40 GIAB CC(=O)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 7929489 HYIRHUIZBDBJCE-GFCCVEGCSA-N 392.238 4.155 0 40 GIAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1 8048538 INYMMRVHAQVDBP-UHFFFAOYSA-N 376.865 4.202 0 40 GIAB O=C(O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 8730825 ZMJNQCWDQQUCAI-UHFFFAOYSA-N 378.613 4.048 0 40 GIAB O=c1[nH]nc(SCc2cc3ccccc3nc2Cl)n1Cc1ccccc1 8880394 BMUDMYGKUNSMNV-UHFFFAOYSA-N 382.876 4.114 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1 8917435 YFZUCMUANJHEBQ-QGZVFWFLSA-N 385.395 4.071 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccc(F)cc4)nc3C2)c(OC)c1 9935334 LACJGBISHYUPEV-CYBMUJFWSA-N 393.418 4.289 0 40 GIAB O=C(CSc1nc(Cc2cccs2)n[nH]1)Nc1ccc(Cl)cc1Cl 11600295 PADWJNFAWQLMGW-UHFFFAOYSA-N 399.328 4.495 0 40 GIAB Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)Nc3ccccc3F)CC2)on1 12118334 YGPUZHSDJQPRJR-UHFFFAOYSA-N 395.438 4.299 0 40 GIAB C[C@H](NCc1cc(-c2ccc(Cl)cc2)c[nH]c1=O)c1ccc2c(c1)OCCO2 12220842 SXAIDTAVHMBBPZ-AWEZNQCLSA-N 396.874 4.317 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1 12555103 GSTNYSWPXCTVQZ-UHFFFAOYSA-N 393.512 4.090 0 40 GIAB Cc1cc(C)c2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc(C)c2c1 12644902 SRJFKNUTOYYVPW-UHFFFAOYSA-N 392.484 4.060 0 40 GIAB Cc1ccc(CNC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1F 12807071 CCCBUSNWBCROCD-OAQYLSRUSA-N 386.467 4.492 0 40 GIAB CC1(C)C[C@H](NS(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc2O1 13646137 GWHWXGDIOKXTSA-INIZCTEOSA-N 383.872 4.201 0 40 GIAB O=C1C[C@@H](c2ccc(O)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082775 QWAVIGQOYGUMPU-AWEZNQCLSA-N 383.400 4.432 0 40 GIAB CCCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 15433679 RKFOFPSPTSWQGP-JLHYYAGUSA-N 392.908 4.070 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 15953716 LWQHKEIAYIBFPQ-ODGPQVTHSA-N 395.499 4.212 0 40 GIAB biogenic COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1 16147424 SJLOZBPCFPZBIM-UHFFFAOYSA-N 396.468 4.121 0 40 GIAB Clc1ccc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cn2c1 16344289 UTFKFWBDUKIBAB-SFHVURJKSA-N 383.879 4.486 0 40 GIAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc4ccccc4c3)c(C)n2n1 19677102 WOXPFCAESYHEKS-UHFFFAOYSA-N 391.500 4.188 0 40 GIAB Cc1nc([C@@H]2CCCCN2CC2CC2)nc2c1CCCN2Cc1ccccn1 19706234 RIRINJFXNZXJBL-NRFANRHFSA-N 377.536 4.070 0 40 GIAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)c1cccs1 19897515 ZHNUWNFAZANGSY-UHFFFAOYSA-N 378.910 4.117 0 40 GIAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 20412281 CZTGQXFXUOHJAI-UHFFFAOYSA-N 388.514 4.364 0 40 GIAB O=C(Oc1ccc(Br)cc1)C1=C(c2ccccc2)SCCO1 20736628 FIOYLPJDYYHKEZ-UHFFFAOYSA-N 377.259 4.487 0 40 GIAB CCc1ccc(O[C@@H](C)C(=O)NCc2csc(-c3ccc(OC)cc3)n2)cc1 21785894 SMRCIYSUWJGJOX-HNNXBMFYSA-N 396.512 4.465 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1c[nH]c(=S)n1-c1ccccc1 22415792 WKAZTNOINCKAJQ-UHFFFAOYSA-N 375.356 4.109 0 40 GIAB COc1ccc(Oc2cc(NS(=O)(=O)c3ccccc3)ccc2OC)cc1 23078514 IVVGLHSESSDGGH-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1 23126457 WXOZGDJFBJNJMH-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2csc(-c3ccco3)n2)cc1OC 25957521 KWJAOPWKPPTSSW-MRXNPFEDSA-N 398.484 4.327 0 40 GIAB COc1cc(-c2cc(C(=O)NCC3CC3)c3ccccc3n2)cc(OC)c1OC 26203003 NGDZZOSXSVLCGA-UHFFFAOYSA-N 392.455 4.067 0 40 GIAB COc1ccc(C[C@H](NC(=O)c2ccc(C)n2C)c2ccc(OC)cc2)cc1 32209776 AFYWWFVHSCXSMN-NRFANRHFSA-N 378.472 4.065 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)SCc2nc(-c3cccc(OC)c3)no2)cc1 32779085 UXLGLIWTUCORMS-CYBMUJFWSA-N 399.472 4.014 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(C)cc2)n2ncnc2N1 35507661 FUBHQYJHYBUUSZ-LJQANCHMSA-N 393.878 4.476 0 40 GIAB O=S(=O)(Nc1cccc(-c2n[nH]c3c2CCC3)c1)C1=Cc2ccccc2CC1 36396618 HLKVADLSKQPEMN-UHFFFAOYSA-N 391.496 4.294 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c(C)s1 40074270 OTNAHEDVSSZJPS-KPZWWZAWSA-N 394.487 4.275 0 40 GIAB C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 40088886 UKSHUWCVCUJTDR-LRDDRELGSA-N 378.457 4.052 0 40 GIAB CCCc1ccc(NC(=O)COc2ccc(I)cc2)cc1 40160098 OVKBMHSIUNMJIU-UHFFFAOYSA-N 395.240 4.261 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCC(Oc2nc3ccccc3s2)CC1 49442858 HUQYPBFTGWIKEZ-UHFFFAOYSA-N 397.456 4.100 0 40 GIAB CCCCc1nc(-n2cccc2)sc1C(=O)Nc1ccc(NC(C)=O)cc1 49549678 AQAJGPRCZYPNLM-UHFFFAOYSA-N 382.489 4.487 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccccc1 57487307 WZKQDIVKBQDKJM-UHFFFAOYSA-N 392.846 4.175 0 40 GIAB COc1ccc(CCN2CCOc3nc4c(C)c(C)ccc4cc3C2)cc1OC 57718904 GVONOKYZGASRAI-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB Cc1ccc(NC(=O)[C@H](NCCOc2ccccc2F)c2ccccc2)cc1 58123163 WVIIMSOBYZUJLA-JOCHJYFZSA-N 378.447 4.483 0 40 GIAB Cc1ccc(NC(=O)[C@@H](NCCOc2ccccc2F)c2ccccc2)cc1 58123170 WVIIMSOBYZUJLA-QFIPXVFZSA-N 378.447 4.483 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@H](C)c1cccc(Cl)c1)c1c(F)cccc1F 66272552 QREZQHUMMSTWEK-DIFFPNOSSA-N 380.822 4.063 0 40 GIAB CCN(C[C@@H]1CCOC1)C(=O)c1[nH]c2ccc(Br)cc2c1Cl 68214553 VIEBZGJFHRNCIM-JTQLQIEISA-N 385.689 4.082 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)CC1 72345173 HINSIXHVUFWQRL-UHFFFAOYSA-N 396.556 4.113 0 40 GIAB c1ccc2c(c1)N[C@@H]([C@@H]1O[C@H]3CCCN3[C@H]1[C@@H]1Nc3ccccc3S1)S2 73351363 SKSITQFSDMBHNB-OMQSBVIBSA-N 383.542 4.264 0 40 GIAB Cn1cnnc1-c1ccc(NC(=O)c2cc(Cl)ccc2OC2CCCC2)nc1 95982318 HNOBFGYKNAHXRE-UHFFFAOYSA-N 397.866 4.104 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@@H]1CC[C@@H](C2)N1C(=O)OC(C)(C)C 100493302 ZXACUXTXHDZBDF-RDJZCZTQSA-N 395.507 4.283 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCO2)C1[C@H]2CCCC[C@H]12 100773991 LDBRVIFQXGKARG-SLFFLAALSA-N 377.484 4.294 0 40 GIAB C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)NC3CCCC3)c1)c1ccccc1O2 101172757 AAHQAAWCQRVIKP-WMZHIEFXSA-N 391.471 4.129 0 40 GIAB CCOc1ccc(N2C(=O)C[C@@H](Nc3ccc(Cl)cc3Cl)C2=O)cc1 101276322 VUCSVXWBUURLRM-MRXNPFEDSA-N 379.243 4.136 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1C 101629768 TUISNXSOMPQHHD-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB O=C1O[C@H](Nc2nc(-c3ccc(Br)cc3)cs2)c2ccc#cc21 102813364 QAMFDQBJNUTOTQ-HNNXBMFYSA-N 385.242 4.454 0 40 GIAB O=C(CC1CCCC1)NC1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 108976701 JICSGQWNFXVEMM-UHFFFAOYSA-N 398.478 4.387 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219333882 VAJUFHRIKZPBMT-GOSISDBHSA-N 399.878 4.481 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 222626380 BYRZPWACVNTCKU-GCJKJVERSA-N 398.522 4.133 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 223076410 SIYGUEROEZVEMY-SFHVURJKSA-N 396.531 4.102 0 40 GIAB CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1 223471980 WEOGDLMCQQQYSX-QHCPKHFHSA-N 390.458 4.232 0 40 GIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223495829 ORYPGDMVFLVYFQ-QHCPKHFHSA-N 394.559 4.339 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223594561 GEOUUSZJEGLURT-IBGZPJMESA-N 398.572 4.090 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccccc3F)c2)cc1 224260473 VTDSJMLYJVVZAD-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224554320 ZZBZTWCIHGSRPJ-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)c3cc4ccccc4cc3OC)ccc21 225108902 ROQGJRUXELGXJW-UHFFFAOYSA-N 378.453 4.497 0 40 GIAB CCOc1ccc(CNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225432159 BQNQQHUQAFIXCZ-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@@H](C)COc2ccc(C)cc2)c1 225642364 WKNFYADBFCSYHU-INIZCTEOSA-N 386.517 4.234 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cn1 225877053 ZFMULHLLIYVUSU-UHFFFAOYSA-N 395.286 4.474 0 40 GIAB O=C(NCc1ccccc1Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 243733145 PUQZXUDGFAXEBJ-LBPRGKRZSA-N 397.689 4.316 0 40 GIAB COc1ccc(O)c([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1 257325646 WTUNREIOKHSXCS-YFBSMOTNSA-N 375.509 4.198 0 40 GIAB COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1F 408681281 RHNLFGBZQFJIPE-UHFFFAOYSA-N 385.460 4.225 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)o2)cc1 408714349 OWAZFISYIPBHQL-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1C 408812882 PUUBBGRIXSRPLD-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB Cc1nc2ccc(NC(=S)Nc3ccc(N4CCOCC4)cc3)cc2s1 408978559 MTJOQODBIRCCLX-UHFFFAOYSA-N 384.530 4.250 0 40 GIAB CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 409381845 OGCBBPBXVDDRRH-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB CCc1nnc(CNC(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)s1 569283533 KODPMVZFFJAVRW-UHFFFAOYSA-N 398.454 4.209 0 40 GIAB O=C(NCc1nccnc1-c1cccs1)c1cccc(Oc2ccccn2)c1 575619276 BXKVRKBMBIQJOJ-UHFFFAOYSA-N 388.452 4.322 0 40 GIAB COCc1ncc(C(=O)N2Cc3cc(OC)ccc3C[C@H]2c2ccccc2)s1 585081839 KMLYICYLWYTRBQ-IBGZPJMESA-N 394.496 4.238 0 40 GIAB CCn1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C)n1 1615152650 BOYBXVIKXKTMRI-QFIPXVFZSA-N 384.499 4.014 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1 796411 IBACITNYSQVNLF-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB CCO[C@@]1(C(=O)O)C[C@H](c2ccc(Cl)cc2)Nc2c(OC)ccc(OC)c21 1726149 CCIFMRDUNMNBKE-VLIAUNLRSA-N 391.851 4.231 0 40 GIAB CCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCC4 1904337 KJBYCFJIJFRMSH-UHFFFAOYSA-N 396.541 4.394 0 40 GIAB COc1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1OC 2248562 LKYKHUTVMXAWDS-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB C[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cn1 2618211 FHWYOICGDXFWLI-AYLMVEPYSA-N 398.768 4.337 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3c(C)cccc3s2)C(C)C)c1 2646041 NFTMYDKFJICPPE-KRWDZBQOSA-N 381.501 4.306 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1c(F)cccc1F 3261783 WTGLDRBUJKHEFP-UHFFFAOYSA-N 396.419 4.430 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2nnc(C3CC3)s2)cc(Cl)c1OC 3417969 MMEMVYCMPXZBPA-QPJJXVBHSA-N 379.869 4.128 0 40 GIAB CN(C)c1nc(Sc2ccc(Br)cc2)cc(C(F)(F)F)n1 3469912 RFSBVMHRBKRSRE-UHFFFAOYSA-N 378.217 4.475 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1c(C)[nH]c2ccccc12 3590745 WUFLMALXICDEJH-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB O=C(COc1ccccc1)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 4077271 BDCFJDPLXJZLRA-UHFFFAOYSA-N 385.876 4.290 0 40 GIAB COc1ccc(-c2c(C)c3ccc(OCC(=O)OC(C)(C)C)cc3oc2=O)cc1 4340257 IZYXGDUGXGFNGV-UHFFFAOYSA-N 396.439 4.498 0 40 GIAB biogenic Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1CC(C)C 4860629 KIQBNBXOPJDQDK-UHFFFAOYSA-N 388.468 4.372 0 40 GIAB C[C@@H](CCCNC(=S)Nc1ccccc1)CNC(=S)Nc1ccccc1 6275381 CREWNCBVEPCSDU-INIZCTEOSA-N 386.590 4.376 0 40 GIAB COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3Cl)o2)c(OC)c1 6441408 HCQVGBUROOLFCV-JXMROGBWSA-N 385.807 4.059 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)c2nn(C)c(=O)c3ccccc23)C(C)C)cc1 6605843 ZYTUWPURACNLHB-HXUWFJFHSA-N 377.488 4.184 0 40 GIAB O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1cccs1 6829781 QGFZWIJGDSWWST-XMSQKQJNSA-N 379.529 4.084 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(CC)c3ccccc23)C1=O 6937264 LUQMHOJHLDAMCE-OMJMQIJPSA-N 386.473 4.039 0 40 GIAB O=C(CN1CCCc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 7115075 NPWZBFAKYGJJNZ-UHFFFAOYSA-N 391.540 4.455 0 40 GIAB COc1cc(C(=O)O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 7604158 OKGYBOOKNRAFOP-UHFFFAOYSA-N 384.215 4.026 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1 7986735 VCSLKXPITGFQGC-UHFFFAOYSA-N 388.467 4.285 0 40 GIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCc1ccc(-c2ccccc2)o1 8076159 MFEVNNHIOCHWKH-LJQANCHMSA-N 377.440 4.178 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1 8310372 QGHYIDMTNWVSRE-GOSISDBHSA-N 386.879 4.277 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)c1csc(-c2ccc(C)cc2)n1 8366718 ITCKKOOFEGMABV-UHFFFAOYSA-N 379.485 4.049 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2C)o1 8370014 PYRKBJZDLMKNQA-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1 8917206 NHARNRBUDWWUBX-HNNXBMFYSA-N 381.432 4.158 0 40 GIAB CCn1nnc2cc(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)ccc21 9513204 DLTOTBFPDWHTEW-LJQANCHMSA-N 394.525 4.362 0 40 GIAB Cc1cnc(NC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)s1 12762044 FXLJTNSEMDTAMH-UHFFFAOYSA-N 385.470 4.021 0 40 GIAB Cc1ccc(O)c(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12764941 BQSRWDTXFZBXMX-UHFFFAOYSA-N 376.460 4.328 0 40 GIAB Cc1csc(NC(=O)COc2ccc3ccccc3c2Br)n1 12803604 VHDODGYUBIZBOY-UHFFFAOYSA-N 377.263 4.385 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1 12903642 GKHYMMBURIORQQ-QGZVFWFLSA-N 382.529 4.028 0 40 GIAB C[C@H]1C[C@H](Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)C(=O)O1 12978988 XOQIKDMHXSZCDX-KSSFIOAISA-N 384.501 4.083 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCC(=O)Nc3cccc(C)c3C)ccc2c1 12980592 NTCINFNTTDKWLK-KRWDZBQOSA-N 390.483 4.324 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSCc1nc(-c2cccc(Cl)c2)no1 12986444 JARLDNHDXDHWSI-SWLSCSKDSA-N 379.913 4.318 0 40 GIAB O=C(CSc1nc2ncccc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 13205708 WDVMYWYJPSLWPE-UHFFFAOYSA-N 386.786 4.361 0 40 GIAB Cc1cc(-c2cnn(CCNC(=O)[C@H]3CC=CCC3)c2-c2cccs2)on1 13226730 OERSKMBZXQIYQT-HNNXBMFYSA-N 382.489 4.048 0 40 GIAB Cc1ccc(N2CCN(c3ncnc4c3cnn4-c3cccc(C)c3)C[C@H]2C)cc1 13647216 RDRQLHWSEOSVDU-LJQANCHMSA-N 398.514 4.147 0 40 GIAB O=C(Cc1cn2ccsc2n1)NCc1ccc(Oc2ccc(F)cc2)cc1 14084209 YNNHGSLMRBSNBU-UHFFFAOYSA-N 381.432 4.186 0 40 GIAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 14109899 VHNVOUMOCDKQDN-CYBMUJFWSA-N 391.452 4.313 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CSc2ccc(F)cc2F)c(C)c1 14186089 YHNBWLJOSBVAQV-UHFFFAOYSA-N 392.471 4.079 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(OC)cc1 15609136 BRLPPNKJPYCPMA-MRXNPFEDSA-N 384.476 4.021 0 40 GIAB COc1ccc(CNc2oc(-c3ccccc3)nc2P(=O)(OC)OC)cc1 16750838 ZMIUGIKJQDNACR-UHFFFAOYSA-N 388.360 4.074 0 40 GIAB C[C@@H]1CN(C(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C[C@@H](C)O1 17324620 IVXBLUWYWJEHJM-HUUCEWRRSA-N 381.501 4.105 0 40 GIAB C[C@@H]1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2ccccc2S1 17525457 QEQXIHDXRAHORM-CQSZACIVSA-N 388.920 4.377 0 40 GIAB COc1cccc(CNC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1OCc1ccccc1 17971922 YXVBZMIRKOUTQV-KVEMZPMDSA-N 393.527 4.448 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cc(Cl)ccn1 18089564 MQWAMUNDXRXHJG-ZAYGCWILSA-N 386.838 4.132 0 40 GIAB Cn1nc2c(c1C(=O)N1CCc3sccc3[C@@H]1c1cccs1)CCCC2 19288648 HQDCIEXWIVYBBF-GOSISDBHSA-N 383.542 4.210 0 40 GIAB C[C@H]1Cc2cc(CC(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)ccc2O1 19498076 LGXCMEYFMBHVIO-WMZOPIPTSA-N 383.463 4.009 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@H]3c3ccc(OC)cc3)sc2c1 19927511 DFJJCXKWGDILCC-SFHVURJKSA-N 386.498 4.482 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1 20732296 RNATXHCVNHBWFV-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB COc1cc(CN(C)S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 21181723 YFVLRVDGTOXCOT-UHFFFAOYSA-N 397.496 4.095 0 40 GIAB Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2-n2cccc2)cc1C 22518641 MUZJSQVSPZOVPI-UHFFFAOYSA-N 396.494 4.478 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc2ccc(F)cc2nc1C 25276845 GXEMTGCEXJPAJS-UHFFFAOYSA-N 394.406 4.378 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2F)c1 25473666 NZONSSDSGYIZNB-UHFFFAOYSA-N 384.860 4.265 0 40 GIAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2N1C(=O)c1ccccc1 28206818 LPCHFASUIINERD-INIZCTEOSA-N 392.480 4.079 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3ccc(OC)cc3)n2)cc1OC 28294399 LBHYPSRWPFSBDM-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB CCCc1noc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1 29605346 ZHHUOPIPLKIVPJ-UHFFFAOYSA-N 380.477 4.389 0 40 GIAB C[C@H](NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)c1nnc2ccccn12 29732894 LJHLVBIDZUOSTP-PXNSSMCTSA-N 385.471 4.074 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1 32452587 GYROASLSCOJYSF-OAQYLSRUSA-N 379.435 4.306 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2 32609801 AUFRGQOYHRXDDM-WDEREUQCSA-N 382.243 4.367 0 40 GIAB CCCSc1nnc(SCc2noc(-c3ccc(OC)cc3)n2)s1 32754555 RFXJULCIUKCJPL-UHFFFAOYSA-N 380.520 4.391 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1 32756358 YMTNJDJKWSNDFF-INIZCTEOSA-N 390.439 4.245 0 40 GIAB CN(C)c1cccc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c1 32774278 SZEWMJXNDXOBDX-UHFFFAOYSA-N 386.448 4.284 0 40 GIAB CSc1ccccc1C(=O)NCc1cc(-c2ccc3c(c2)C[C@@H](C)O3)on1 35589969 PMKYKTPKWUOYAO-CYBMUJFWSA-N 380.469 4.317 0 40 GIAB O=C(c1ccc(COc2ccccc2F)o1)N1CCn2c1nc1ccccc12 36398397 DYBWUHCRSBPPRK-UHFFFAOYSA-N 377.375 4.008 0 40 GIAB CC(C)OCCCNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38858603 ITPVOPHDNXIFAK-INIZCTEOSA-N 387.351 4.137 0 40 GIAB O=C(NC[C@@H]1CCCc2ccccc21)c1ccccc1I 40059917 MPPXACRGSLLPOZ-AWEZNQCLSA-N 391.252 4.141 0 40 GIAB Cc1cnc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)s1 40073543 HRBXOGXVAHPRRZ-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB Cc1nn2c(nnc3c(=O)n([C@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccccc1 40390952 WZCJNUBTNWLNAG-MPGHIAIKSA-N 387.487 4.412 0 40 GIAB COc1ccc(CCNC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 42927296 CLQYTCNQMZTYTM-SFHVURJKSA-N 381.501 4.394 0 40 GIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1 44903739 LGUDGCKOOGKPRZ-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB CCOCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 48141495 CJVMYVUHFMUCAM-OAQYLSRUSA-N 389.517 4.056 0 40 GIAB CN(Cn1nc(-c2ccco2)n(C)c1=S)[C@@H](c1ccccc1)c1ccccn1 48275270 WNGPHXJCRKALTO-IBGZPJMESA-N 391.500 4.285 0 40 GIAB Cc1ccc(-n2nnc(C(=O)N[C@H](C)CCc3ccccc3)c2C)cc1Cl 51317835 GHVXJYLZUZDZEC-OAHLLOKOSA-N 382.895 4.289 0 40 GIAB CCN1CCN(c2ccc(NC(=O)N[C@H]3CCCc4ccccc43)cc2C)CC1 57984408 WMKSDNMXQGUMFV-QFIPXVFZSA-N 392.547 4.336 0 40 GIAB COc1cc(OC)c(CNc2nc(C)nc3sc4c(c23)CCC4)c(OC)c1 58407016 PYPBRIBRMUQRHG-UHFFFAOYSA-N 385.489 4.126 0 40 GIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2cc(C)cc(C)c2)c(OC)c1OC 60859606 FKFRNHMOYTUSMH-UHFFFAOYSA-N 395.459 4.076 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)c(OC)c1 61997156 CVJKRPMEFKCFBP-UHFFFAOYSA-N 382.416 4.398 0 40 GIAB Cc1nc2cc(NC(=O)C3CN(c4nc5ccccc5s4)C3)ccc2s1 62023113 RQJHCXHMSGOHGI-UHFFFAOYSA-N 380.498 4.289 0 40 GIAB Nc1c(Cl)cc(NC(=O)c2cccn(Cc3ccccc3)c2=O)cc1Cl 63664495 XVXDAXHAIFPWAK-UHFFFAOYSA-N 388.254 4.038 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(S)nnc1-c1cccs1)c1ccccc1Cl 64334732 CXCJNJVZZHFPIZ-QWRGUYRKSA-N 392.937 4.387 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1F)[S@](=O)Cc1csc(-c2ccccc2)n1 71801185 KKLIZPIBDHJBKP-NRRJATNASA-N 388.489 4.225 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCCN1C(=O)/C=C/c1cccs1 84436792 PTXYAZHTIQEQJS-DKRLNXSXSA-N 376.428 4.059 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607579 RPTBYNGJJBYFGH-UHFFFAOYSA-N 390.814 4.499 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1occc1Br 92645481 HODJLQMLVVPGIH-UHFFFAOYSA-N 380.629 4.442 0 40 GIAB CCCn1ccc2ccc(NC(=O)N3CCC[C@H](c4nnc5n4CCC5)C3)cc21 95454975 MTTDZABJETVDTF-KRWDZBQOSA-N 392.507 4.001 0 40 GIAB CCOc1c(F)cccc1C(=O)Nc1ccc(Br)c(C(=O)OC)c1 95460235 NVEATRKNFRGKRT-UHFFFAOYSA-N 396.212 4.026 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2cc(F)c(F)c(F)c2)S1 95474062 FFDSXHQQMQHPEG-HNNXBMFYSA-N 383.395 4.244 0 40 GIAB Cc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc(OC(F)F)cc1 96318808 XVWPMHWVMYWQPP-UHFFFAOYSA-N 378.766 4.083 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2cc(C=O)ccc2OCc2ccccc2)cc1 97974035 LEYBPSFKUQJRRT-UHFFFAOYSA-N 382.437 4.154 0 40 GIAB in-vitro C[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4ccc(Br)cc4)cc1c32 101067917 MEEBLJWSBORZMO-NSHDSACASA-N 385.261 4.098 0 40 GIAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4cccc(Br)c4)cc1c32 101078534 ZVGLVTFAISSPEY-NSHDSACASA-N 385.261 4.098 0 40 GIAB CCOc1ccc(N[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 101277065 OZUYADWMRNNVNH-AWEZNQCLSA-N 379.243 4.136 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1cc(OC)ccc1OC)C1=C(O)CCCC1=N2 102676744 CWEXZBRXQOMYBM-KRWDZBQOSA-N 386.477 4.079 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)O)[C@@H]3CC[C@@H]2C1 123201486 KWOUHQLFAVONNL-OUKILVKHSA-N 376.537 4.137 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(OC)c1 222887299 JGNADRVEWVAAFE-LEWJYISDSA-N 392.528 4.263 0 40 GIAB Cc1ccc(C)c(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223124904 AWFVHOYSVUKNCN-HXUWFJFHSA-N 394.559 4.220 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 223549357 AOMTZPSJBQHYBL-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 223550764 QXCGFVXYSBSLFK-IBGZPJMESA-N 398.572 4.339 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 223901793 SIGYTMWZKXNVFD-GOSISDBHSA-N 396.506 4.153 0 40 GIAB Cc1cc(C(=O)NCC2=CCCCC2)ccc1NS(=O)(=O)c1ccccc1 224088466 ABALTFDVBSVDSK-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)ccc1Cl 224110161 ZPKYRESKNODWLX-KRWDZBQOSA-N 387.907 4.280 0 40 GIAB COc1ccc(NC(=S)NCCSCc2cccc(C)c2)c(OC)c1 225336890 TWLGHHSDNYXXRQ-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225730278 DBOSKRQTHVLREE-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB CCOc1ccccc1NC(=S)NCc1nc(-c2cccc(Cl)c2)no1 225832668 PLKOPBPOFOLFSS-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCCCc1ccc(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1 408678137 GCYNDYHPNBXANF-UHFFFAOYSA-N 388.533 4.214 0 40 GIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)NCCCCc2ccccc2)CC1=O 408708895 VCDZKUJZJDEDCT-SFHVURJKSA-N 384.907 4.140 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 409004092 WNMSGDSQHCIBLT-OXQOHEQNSA-N 384.476 4.283 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O 409094303 DBRWSEZJAHXUKA-OVCLIPMQSA-N 397.880 4.115 0 40 GIAB CC(=O)Nc1ccccc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409178743 OFFPSCFWHLGRMN-UHFFFAOYSA-N 383.498 4.499 0 40 GIAB CCN(Cc1ccccc1NC(=O)N[C@@H](C)C1CCC(F)(F)CC1)C(C)=O 653937409 JHYFTFFTXHIRPD-AWEZNQCLSA-N 381.467 4.391 0 40 GIAB CN1C(=O)CN(C(=O)C[C@@H]2CCc3ccccc32)c2ccc(C(F)(F)F)cc21 1539463728 XQKPQXFICPCWHE-AWEZNQCLSA-N 388.389 4.135 0 40 GIAB CCC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 802325 ZSYLJZGMBPKOCR-UHFFFAOYSA-N 378.384 4.100 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(O)cc1 907347 WBJBTONMUAVQRQ-UHFFFAOYSA-N 388.880 4.055 0 40 GIAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCCCC3)n12 929724 YRJIDCYTRQCJQD-UHFFFAOYSA-N 382.533 4.302 0 40 GIAB CCN(CC)c1ccc2cc(C(=O)Nc3cccc4ncccc34)c(=O)oc2c1 1351474 OFPZPEHDLOCGCG-UHFFFAOYSA-N 387.439 4.440 0 40 GIAB O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1cc(Br)ccc1O 1735684 OZDGXHQKHCQNRU-MDWZMJQESA-N 378.609 4.153 0 40 GIAB CCCC[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2183340 PNTCJHMPANZSKX-FQEVSTJZSA-N 378.472 4.111 0 40 GIAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)c(C)c1 2222398 ZVSLTDLKMIPDOG-LJQANCHMSA-N 378.255 4.331 0 40 GIAB Cc1ccccc1SCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3310005 FECSRSRQEJHAJK-UHFFFAOYSA-N 394.462 4.455 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCc1ccccc1Cl 3396063 ZYHYCXOQTQWGMW-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB CCOc1ccccc1-n1c(SC[C@H]2CCCCO2)nc2ccccc2c1=O 3542810 IQIAYDZEJNUNMA-MRXNPFEDSA-N 396.512 4.446 0 40 GIAB CC(=O)Nc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1 4137815 ZKMOPHQRVQLELU-UHFFFAOYSA-N 384.442 4.337 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@](O)(C(F)(F)F)C2)cc1 4163644 HFWAAGDKIILKHU-QGZVFWFLSA-N 382.769 4.150 0 40 GIAB Nc1ccccc1-c1nnc(SCC(=O)c2ccc(Br)cc2)o1 4619552 ZTZONTVTQWXGKF-UHFFFAOYSA-N 390.262 4.056 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 4696263 IWNZRGCZBBMUSE-UHFFFAOYSA-N 380.473 4.241 0 40 GIAB CCc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1 4857587 QEHYUUQFMXBVMG-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB Cc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1 5025713 JHFHIWPOKFNAQS-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12 5182715 FGMIEPHZCIWWLB-UHFFFAOYSA-N 389.883 4.360 0 40 GIAB CCn1cc(NC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc21 5265962 GTDIPWHWWMLACO-UHFFFAOYSA-N 378.476 4.024 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1C 6066049 DCJOOGJDXKMGRO-FNORWQNLSA-N 377.234 4.407 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc4ccccn34)n2)c1 6114899 BYDHINQVLKZMRY-UHFFFAOYSA-N 395.513 4.200 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1 6218998 PGZYFIUBUCQHHU-UHFFFAOYSA-N 382.485 4.435 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1Cl 6251749 OOLIUOWJDSMBKK-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB Cc1cc(NC(=O)Cn2c(C)c(C=O)c3ccccc32)ccc1Br 6545932 DTSCYULPMFYZCX-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1ccc(Br)o1 6620059 FGCQXIIMEBWXEQ-SNVBAGLBSA-N 376.206 4.260 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)n1nc(-c2ccccc2)ccc1=O 6767174 CMAZGTCEBMDCFC-IBGZPJMESA-N 381.863 4.462 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(Br)cc2)c(C)n1 6788931 NMGGRXLFTXTOTK-UHFFFAOYSA-N 380.311 4.149 0 40 GIAB CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccccc2)c2ccccc21 6867031 LJUDLYNPSXDGMG-UHFFFAOYSA-N 395.528 4.241 0 40 GIAB CCc1nnc(S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)O)[nH]1 7342582 GJVUCFGMVNYLQV-BOPFTXTBSA-N 382.489 4.301 0 40 GIAB CCCSc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)s1 7358624 QXRGVLVGNXBLSR-UHFFFAOYSA-N 383.608 4.217 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 7524378 TUWRCKNSZOUJLO-UHFFFAOYSA-N 398.894 4.386 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1cccs1 8187368 TXTWUGAVRZODJM-NSHDSACASA-N 384.486 4.249 0 40 GIAB Cc1ccc(Cn2cc(C(=O)NC[C@@H]3CCCO3)c(-c3ccc(C)cc3)n2)cc1 8328437 HJONFURXJSQKRV-NRFANRHFSA-N 389.499 4.124 0 40 GIAB Cc1cc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)ccc1C(C)C 8349573 UUVSYOIPGHCVAB-SFHVURJKSA-N 392.503 4.298 0 40 GIAB Cc1cc(C(=O)COc2cccc(N3CCCC3=O)c2)c(C)n1Cc1ccco1 9389435 MECBXLVNYBGKKO-UHFFFAOYSA-N 392.455 4.135 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1OC 9827831 BEHYPMJGKIPIBW-UHFFFAOYSA-N 390.395 4.314 0 40 GIAB O=C(c1ccc(I)cc1)N1CCC[C@@H]1c1ccccc1 9894921 OREKBMBZHPXIGM-MRXNPFEDSA-N 377.225 4.269 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429418 YIVVHYMQHKLKLA-DYESRHJHSA-N 379.504 4.070 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(-c2cccs2)n1 11658371 ISNBUNJCCJVKEK-UHFFFAOYSA-N 387.486 4.020 0 40 GIAB O=C(NCC1(c2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1 11750166 RVVRFGWDJPCUFZ-UHFFFAOYSA-N 394.478 4.396 0 40 GIAB O=C(Nc1ccc(Oc2cccnc2)cc1)c1cc2c([nH]c1=O)CCCCC2 12148458 CCDAROUJXCKIBM-UHFFFAOYSA-N 375.428 4.083 0 40 GIAB CCn1cc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)c2ccccc21 12344646 YIBJYZXEVIWNCX-UHFFFAOYSA-N 393.506 4.428 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc21 13584040 WNNKHFRYMLAJJR-UHFFFAOYSA-N 392.908 4.003 0 40 GIAB O=S(=O)(Nc1ccc(F)cc1F)c1ccc(Br)cc1Cl 14094346 GYTZQNGRYWFKPL-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 14831686 NWXYSSSARSZZOL-UHFFFAOYSA-N 375.881 4.061 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CSCc2ccc(Cl)cc2)c1 15378288 NCFQYXIXZYBZER-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB O=C(CC1CCCC1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccn2)C1 19401600 HSJBNFIRQNEHMC-HYBUGGRVSA-N 392.547 4.126 0 40 GIAB C[C@H](CN1CCNC(=O)[C@@H](Cc2cccc(-c3cccnc3)c2)C1)c1ccccc1 19456201 FKLPLGKKHSPEQE-NLFFAJNJSA-N 399.538 4.143 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1ccccc1-n1ccnc1 20483011 RWPLZOSSAXABPK-JOCHJYFZSA-N 385.467 4.499 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc3c(Cc4ccccc4)noc3c2)cc1 20735380 GALVNPCDZSJHGT-UHFFFAOYSA-N 395.436 4.195 0 40 GIAB O=C1Nc2ccccc2CC[C@@H]1Sc1nc2ccc(OC(F)F)cc2[nH]1 20745931 PBQFTNBLNZPTPJ-HNNXBMFYSA-N 375.400 4.210 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)OCCOc1ccc(F)cc1 22977974 JFSZLZLTRSXFEH-UHFFFAOYSA-N 388.420 4.142 0 40 GIAB Cc1ccc([C@H](NC(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2)cc1 24898134 PXOHISMUJQNGJV-JOCHJYFZSA-N 378.516 4.095 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cnc3c(cnn3C(C)C)c2)c(OC)c1 25991275 FTBICHBTNBJNQK-IBGZPJMESA-N 394.475 4.007 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3ccccc3C)CC2)c(OC)c1 26002230 BWAUEQVMRMQXFA-MDZDMXLPSA-N 393.483 4.350 0 40 GIAB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl 26844975 WFQZFWXDTMOCKN-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccc2c(c1)Cc1ccccc1-2 27081304 PJFSHUWDUBKUNQ-UHFFFAOYSA-N 395.462 4.456 0 40 GIAB COc1cc2c(cc1OC)CN(Cc1c(C)nn(-c3ccccc3)c1Cl)CC2 30676246 HGHZSPDCKJHBOB-UHFFFAOYSA-N 397.906 4.410 0 40 GIAB Cc1cc2cc(NS(=O)(=O)c3cc(Br)ccc3C)ccc2[nH]1 31721878 MDYJHHZHTLUALM-UHFFFAOYSA-N 379.279 4.348 0 40 GIAB Cc1cccc(N2CCN(c3nccn4nc(-c5ccccc5)cc34)CC2)c1C 33266309 OMFBTQIFBFNDBO-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB Cc1ccccc1-n1c(SCCN2CCCCC2)nnc1-c1cccnc1 35310886 OAZCVCJWJJWMGR-UHFFFAOYSA-N 379.533 4.216 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)cc1 35361738 HIXCOBNUFVJSMU-WADWEFIESA-N 381.472 4.396 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2nc(-c3ccccc3)ns2)c1 36397077 PCEKECVAWFRJDP-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB COc1ccccc1-c1cc2nc(C)cc(Nc3ccc(NC(C)=O)cc3)n2n1 36631421 RFDRAKVVWLBNCA-UHFFFAOYSA-N 387.443 4.415 0 40 GIAB Cn1c(SCc2ccc(Br)cc2F)nc2sccc2c1=O 36788431 MRVJDOPOLBPWFY-UHFFFAOYSA-N 385.283 4.189 0 40 GIAB CCc1ccc(OCC(=O)N(C)Cc2ccc(C)cc2)c(Br)c1 38755340 KRMYOJRLELWUSL-UHFFFAOYSA-N 376.294 4.357 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1cccnc1SCc1ccc(F)cc1 40128054 BFWFVKRUHIKNJW-UHFFFAOYSA-N 396.443 4.172 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)cc1Cl 44904842 QJJPWJXLECMYJP-GOSISDBHSA-N 391.851 4.321 0 40 GIAB CN(C)C1(CNC(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)CCCC1 48125105 ZEUVWXLTPBYUPE-UHFFFAOYSA-N 398.482 4.074 0 40 GIAB Cc1sc2ncnc(N3CCC(C(=O)N(C)c4ccc(F)cc4)CC3)c2c1C 48309878 XHBWDSGKDUVQMI-UHFFFAOYSA-N 398.507 4.327 0 40 GIAB O=C(Cc1nc(-c2sccc2Br)cs1)NCc1ccccc1 48356298 CWTBTATVONMXFB-UHFFFAOYSA-N 393.331 4.493 0 40 GIAB O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1c[nH]c2ccccc12 48985184 IKHKHLYRCCBFFA-UHFFFAOYSA-N 395.426 4.140 0 40 GIAB O=C(O)/C(=C/c1ccc(O)c(Br)c1)Sc1nc2ccccc2[nH]1 50547826 RKKDNBAJENWCAY-ZSOIEALJSA-N 391.246 4.249 0 40 GIAB Cc1oncc1C(=O)Nc1ccc(NC(=O)[C@H]2CCCc3ccccc32)cc1 54269185 LEYUUKJXKFOBCF-IBGZPJMESA-N 375.428 4.294 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@H](C)c1ccc(Cl)cc1 57446787 QMDLHVOPAMKZIB-CQSZACIVSA-N 382.895 4.432 0 40 GIAB O=C(Nc1cccc2c1CCCN2C(=O)c1ccncc1)c1ccc(F)cc1 58162277 HXFJTRBPVRNGRT-UHFFFAOYSA-N 375.403 4.066 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)NC3(c4ccc(F)cc4)CCC3)c2=O)c1 64321507 UHVLEBVSRCYEBC-UHFFFAOYSA-N 390.458 4.153 0 40 GIAB CCCCC(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1OC 67321389 VWMLIRPDJZQAMQ-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)C1CCC1 72330560 HKHIBFGKJVGZOA-GCJKJVERSA-N 399.485 4.229 0 40 GIAB Cc1cc(-c2cnc3cc(C)nn3c2[C@@H]2CCCN(Cc3ccccc3)C2)on1 72342823 SPNAPAYKTSFRQG-LJQANCHMSA-N 387.487 4.381 0 40 GIAB O=C(c1cccnc1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1 72349115 DDISGXMDMGCITH-UHFFFAOYSA-N 375.447 4.226 0 40 GIAB Cn1cc(CN2CCC(c3cccc(Cc4ccc(Cl)cc4)n3)CC2)cn1 72349988 GURHZKWCUTZFHX-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB O=C1[C@@H](C2CCN(c3cccnc3)CC2)CC=CCN1Cc1ccc(F)cc1 72380031 KXXIWPJTMKIDGQ-JOCHJYFZSA-N 379.479 4.042 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 72400736 KZESYKWVFLSUGE-UHFFFAOYSA-N 380.448 4.061 0 40 GIAB CC1(C)C[C@@H](NC(=O)c2cc(-c3ccccn3)nc3cc(F)ccc23)CCO1 72404014 HEXYJAXMUBCUOA-HNNXBMFYSA-N 379.435 4.123 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@@H]2[C@H]2CCCCC2=O)c1 79066617 OKTKMVCCNVRGSA-WOJBJXKFSA-N 399.535 4.361 0 40 GIAB O=C(Nc1cccc(Cn2cccn2)c1)[C@H]1C[C@H]1c1cccc(Br)c1 84374373 GSBQBBBAUHHJMK-OALUTQOASA-N 396.288 4.436 0 40 GIAB CCc1nnc([C@@H](C)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)o1 95957572 GDBNAYJAZWFLIU-OAHLLOKOSA-N 391.475 4.395 0 40 GIAB CC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3ccsc3)cc2)CC1 96374409 DAIRLWBDGJRLQJ-UHFFFAOYSA-N 391.558 4.091 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)c2ccc(OC)cc2)C3)cc1 100425006 XOWDABRQDALNQB-SFTDATJTSA-N 394.515 4.019 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2c(C)cccc2C)C(=S)N1 101170297 MUKDOTSDAGMVIA-IERDGZPVSA-N 382.485 4.025 0 40 GIAB CCOc1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC 101333003 WCECWPCLDCUPKK-YFHUEUNASA-N 375.509 4.437 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2 103591716 ONWRUZPQWLRFMS-IBGZPJMESA-N 389.407 4.122 0 40 GIAB CCOc1ccc(NC(=O)NC[C@H]2CCCN2c2nc3ccccc3o2)cc1 206775914 RJTBTGGKMQXXPT-MRXNPFEDSA-N 380.448 4.017 0 40 GIAB CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 222728367 MHKBTBMRZFYGPB-ZWKOTPCHSA-N 391.525 4.084 0 40 GIAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n(-c2ccccc2)c1C 222764554 RIHUVHOQGUBADQ-NHCUHLMSSA-N 376.529 4.400 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 223032415 WGNPJCIVCLFVEJ-UXHICEINSA-N 384.549 4.007 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223312917 WGDGVPBSBNMMQS-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 223655145 HIKXYOHEADAMCB-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCCC2)cc1 223935512 PCRUWPJGBFBLQP-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB COCc1cccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 224550220 ASFURWKGFCGCHI-UHFFFAOYSA-N 390.886 4.476 0 40 GIAB COc1ccc(CCC(=O)NCc2ccccc2CN2CCCCC2)cc1C 224851464 OQWHLJPANKUCJD-UHFFFAOYSA-N 380.532 4.239 0 40 GIAB COc1ccc(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)cc1 225241903 XSYRAOGPNMGBRS-LDADJPATSA-N 397.431 4.072 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225692730 UVFBFMXAIXUDBA-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)Nc1ccccc1F 253564085 GDGNNQZYMIVOCB-UHFFFAOYSA-N 386.496 4.142 0 40 GIAB O=C1NC(=O)/C(=C/c2cn(CCCOc3ccccc3)c3ccccc23)S1 409133033 QFVPAUSVEJBQQQ-UYRXBGFRSA-N 378.453 4.434 0 40 GIAB O=C(c1cccnc1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 502416182 OUQLQVURTYELHC-QFIPXVFZSA-N 391.902 4.282 0 40 GIAB C[C@H](NC(=O)N1C[C@H](O)C[C@@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1 577707804 SKRVQMWUSGKSJD-JJEOQYAHSA-N 387.483 4.327 0 40 GIAB O=C(Nc1cc(Cl)ccc1NCC1CCCCC1)c1cn2c(n1)COCC2 626415604 KJNAFNYAVWLJQF-UHFFFAOYSA-N 388.899 4.311 0 40 GIAB CCC1CCC(CNC(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)CC1 1225037834 CXRMXVRSLQSWHF-UHFFFAOYSA-N 399.579 4.249 0 40 GIAB CCOc1ccc(CC(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)cc1 1775966718 VVOPYMABDWKEFQ-KRWDZBQOSA-N 387.526 4.268 0 40 GIAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(Cl)c2)NC(=O)N1 862572 AFSPQWOLYNKWHH-INIZCTEOSA-N 376.243 4.260 0 40 GIAB O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccc(O)cc2)[C@H]1c1ccccc1 897644 JRSMJBYYPOHFGI-PHZLKFDYSA-N 388.419 4.196 0 40 GIAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NC1CCCC1 901413 SMCBBJMJIRMSIQ-UHFFFAOYSA-N 387.452 4.375 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccccc3)n12 902969 DRZLWWHCWFYEGX-UHFFFAOYSA-N 390.512 4.216 0 40 GIAB CCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 907826 YNHYPXZRKZZTDI-UHFFFAOYSA-N 379.529 4.042 0 40 GIAB O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337189 OOWBHVDOSBUYEX-UHFFFAOYSA-N 382.464 4.303 0 40 GIAB COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(OC)cc4[C@H]3C2)cc1 1424225 YYMRWTRYEZCNOL-GGAORHGYSA-N 387.439 4.341 0 40 GIAB Clc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Cl 2421499 NSORBMOLOZFRIX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COc1cccc2[nH]c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc3c12 2437720 VMIYEIYPFGMRNC-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 2761681 MULHFZWBVIHHQF-UHFFFAOYSA-N 387.505 4.250 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C/C=C/c1ccccc1 3014013 KFKQPKQYDZRJAO-BCWABTKWSA-N 397.478 4.363 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N(Cc3ccccc3)C(C)(C)C)ccc12 3297858 XFASQSUKSQFHMW-UHFFFAOYSA-N 379.456 4.308 0 40 GIAB Cc1ccccc1-c1nnn(CC(=O)Nc2ccccc2Oc2ccccc2)n1 3345095 NEBZFDCCLAOGEO-UHFFFAOYSA-N 385.427 4.080 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(Cl)c2Cl)c1C 3437200 ZKKVDBOTIGSLGM-JTQLQIEISA-N 398.242 4.153 0 40 GIAB O=C(CSc1cn(Cc2ccccc2)c2ccccc12)NC[C@@H]1CCCO1 4060625 SMLXAKAJEKPKEK-SFHVURJKSA-N 380.513 4.077 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1OC 4063563 NBHZLWPZRRNUGQ-CKUXNOBLSA-N 395.499 4.212 0 40 GIAB COc1ccccc1CNC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 4087596 PYLJQXBMJKBCCN-UHFFFAOYSA-N 391.423 4.024 0 40 GIAB biogenic O=C(CSc1nnc2sc3ccccc3n12)NC12CC3CC(CC(C3)C1)C2 4138489 SNFKYIWVTXZNCH-UHFFFAOYSA-N 398.557 4.121 0 40 GIAB Cc1cc(C)c2c(N)c(C(=O)Nc3nnc(-c4cccs4)s3)sc2n1 4335515 OQZZNYPSBKNCOW-UHFFFAOYSA-N 387.515 4.328 0 40 GIAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 4736751 JYEZHMMVBFOZEN-CQSZACIVSA-N 389.842 4.280 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3ccccc3Cl)c(=O)oc2c1 4743631 VIYFRFPZMKEDCF-UHFFFAOYSA-N 385.847 4.012 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)c1 5542353 XLYKJKGUVRTTOZ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 5638327 ZCZPSPDDBCNLFU-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB Cc1cc(C)cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c1 5696265 LXYVAIIWUULVSL-LLVKDONJSA-N 382.485 4.083 0 40 GIAB CC(C)COc1cccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)c1 6357998 JZVASYWJIFOVQU-UHFFFAOYSA-N 386.561 4.150 0 40 GIAB Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)s1 6367216 VVVOCXSHQBZLDK-UHFFFAOYSA-N 382.441 4.348 0 40 GIAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cn1 6648414 TXFZLIZIRGJNII-UHFFFAOYSA-N 384.439 4.254 0 40 GIAB CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1ccccc1 6840608 NZJDOYWLXUOLKX-UHFFFAOYSA-N 381.501 4.160 0 40 GIAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 7306978 SDBWWWYREKTPLK-LBPRGKRZSA-N 394.468 4.143 0 40 GIAB CCc1cc2c(CSc3nnc(C4CC4)n3C3CC3)cc(=O)oc2cc1O 7904224 VRWAAHCEKOLVDE-UHFFFAOYSA-N 383.473 4.157 0 40 GIAB COc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccccc1F 8373834 WJLNXVWFZVIUQY-UHFFFAOYSA-N 380.891 4.108 0 40 GIAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)c1ccc2ccccc2c1 8703857 CAVWVNQNSAQESU-RUZDIDTESA-N 398.462 4.196 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)Nc1nc(CN2CCCCC2)cs1 9607027 NYCLDKCCBJSLDH-UHFFFAOYSA-N 398.557 4.434 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 9911742 KXSBKGATRJCVIB-UHFFFAOYSA-N 389.293 4.112 0 40 GIAB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3)nc21 10007399 ZXBDVAQQCYJNNL-UHFFFAOYSA-N 377.473 4.120 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)N[C@H](Cc1ncc[nH]1)c1ccccc1 10644184 OHFVYLZGAQOROR-HXUWFJFHSA-N 377.513 4.091 0 40 GIAB COc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)c(OC)c1 10959624 CKVJEFWIYAKJED-IBGZPJMESA-N 381.476 4.026 0 40 GIAB O=C1CCc2cc(-c3csc(NC(=O)c4cc(F)ccc4F)n3)ccc2N1 11451816 GHDYWZOADULGLQ-UHFFFAOYSA-N 385.395 4.225 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCc1c(F)c(F)c(F)c(F)c1F 11977739 MOMMWKDRESMCGS-UHFFFAOYSA-N 385.361 4.394 0 40 GIAB Cc1cnc(-c2nc(C3CCN(Cc4cccc(OC(C)C)c4)CC3)no2)cn1 12337383 PZZPHTCIJBVRPB-UHFFFAOYSA-N 393.491 4.002 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)Cn1c(-c2cscn2)nc2ccccc21 12525680 ZUSCBBAASQZDQX-UHFFFAOYSA-N 396.903 4.472 0 40 GIAB CCSc1nnc(NC(=O)CCCSc2nc3ccccc3[nH]2)s1 12537871 GQALVXBUIUATCM-UHFFFAOYSA-N 379.536 4.037 0 40 GIAB COc1cccc([C@H](NC(=O)c2oc3ccccc3c2C)c2nccn2C)c1 12780608 VEZMAKISCCUACB-IBGZPJMESA-N 375.428 4.003 0 40 GIAB COc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3cccc(O)c3)s2)cc1 12934584 QWDRVMFVYOHQOB-GDNBJRDFSA-N 387.848 4.242 0 40 GIAB CC(C)n1ncc2cc(NC(=O)COc3cc(Cl)ccc3Cl)cnc21 13000957 WFKWSYYKCNONJN-UHFFFAOYSA-N 379.247 4.337 0 40 GIAB O=C1C[C@H](c2cccs2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21 13634361 OTTIEXUHFMFBSJ-GFCCVEGCSA-N 380.860 4.419 0 40 GIAB O=C(Nc1cccc(F)c1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 13655221 SCIXQXPMVVGGJO-KRWDZBQOSA-N 393.462 4.117 0 40 GIAB CC(=O)c1ccccc1OCCN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 15310034 FSTOVRGKPUKROV-HXUWFJFHSA-N 381.472 4.266 0 40 GIAB CCn1nc(C(=O)N(Cc2ccccc2)c2ccccc2)c2ccccc2c1=O 15649330 NLRUZYWHQZEODC-UHFFFAOYSA-N 383.451 4.263 0 40 GIAB Cc1ccc(C)c(OCc2nnc(SCc3nc(N)c4ccccc4n3)o2)c1 18333898 GZQWSJABPRCQBT-UHFFFAOYSA-N 393.472 4.083 0 40 GIAB Cn1ccnc1-c1nc(NCc2cccc(F)c2)ncc1-c1cccc(F)c1 19291709 DGXWASBHEWLSFU-UHFFFAOYSA-N 377.398 4.434 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nnc3n2CCCCC3)CC1 19331941 DYXGBCVONVASCC-UHFFFAOYSA-N 392.425 4.043 0 40 GIAB COc1ccccc1CCC(=O)N1CCCC[C@H]2NCC[C@H](c3ccccc3)[C@H]21 19569865 QBZDJPNTSSITJI-TZBSWOFLSA-N 392.543 4.155 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22039482 ZKFZFLXBMUIPQN-ZBWUASRJSA-N 387.527 4.379 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccccc1F 22907744 RQVZROCCDDLBOL-HXUWFJFHSA-N 380.488 4.417 0 40 GIAB COc1ccc(OCCN(C)C(=O)c2cc(C3CC3)nc3ccccc23)cc1 23798440 BJHLNMZUXZTVTE-UHFFFAOYSA-N 376.456 4.272 0 40 GIAB COc1ccc([C@H](NC(=O)N2CCN(Cc3ccccc3F)CC2)C(C)C)cc1 25048053 VXVQPMHVRXUYIN-JOCHJYFZSA-N 399.510 4.059 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCc3ccccc32)cc1 25067121 UMSLOGRBHQWZTF-HSZRJFAPSA-N 395.462 4.111 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1)NC1CC1 25301988 PHQQBUUHRDSLQY-UHFFFAOYSA-N 376.416 4.241 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 32100556 KXGQNCDTHLMPPS-NRFANRHFSA-N 392.846 4.123 0 40 GIAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1cccnc1 32609855 OKIACZVTGJCQMW-UHFFFAOYSA-N 390.365 4.203 0 40 GIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1cc(C)on1 32722704 UZYNHWLBSWLNGW-UHFFFAOYSA-N 386.473 4.294 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NCc1ncc(-c2ccc(Cl)cc2)o1 32770291 BXRBTKPSKURODI-UHFFFAOYSA-N 376.865 4.319 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccn(-c2ccc(F)cc2)n1 32833333 GGNZZCSGHAXEKT-UHFFFAOYSA-N 389.434 4.340 0 40 GIAB Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1 33268636 LMFUOEWFDJMASC-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB C[C@@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3cccs3)n2)C1 33325255 HABRVMBYMSXTAC-CQSZACIVSA-N 383.473 4.102 0 40 GIAB CCCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1 35291572 RFKKKFPNQLKVFQ-UHFFFAOYSA-N 380.469 4.329 0 40 GIAB O=C(CSCc1ccccc1)N1CCC(Cn2cnc3ccccc32)CC1 36708739 HQYJSKPUSLFPST-UHFFFAOYSA-N 379.529 4.208 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1 40156948 BTWWQBPLAUCRQF-MSOLQXFVSA-N 397.475 4.303 0 40 GIAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1 40717490 DMYIZQYSUKIWNP-AWNIVKPZSA-N 391.515 4.130 0 40 GIAB O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1ccc(COc2ccccc2)o1 48303591 YULQWOWXIQGYHS-UHFFFAOYSA-N 377.375 4.436 0 40 GIAB CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@H](C)c1cccc(OC)c1 48374036 SUHHUUHYTHQZMB-CYBMUJFWSA-N 383.517 4.065 0 40 GIAB Cc1ccc2c(Nc3ccc(C)c(F)c3)c(C(=O)N3CCSCC3)cnc2n1 49004905 BPOZTCUKYZJADX-UHFFFAOYSA-N 396.491 4.318 0 40 GIAB C[C@H](NC(=O)NC1CCN(CC2CCCC2)CC1)c1cccc(OC(F)F)c1 58379195 NSTBVYACOZRMBC-HNNXBMFYSA-N 395.494 4.303 0 40 GIAB O=C(/C=C/c1nccs1)OCc1c(Cl)nc(Cl)n1-c1ccccc1 64807996 JEMKZWXVZCAFCK-VOTSOKGWSA-N 380.256 4.392 0 40 GIAB Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2cccc(F)c2)nc1 67294311 OQRQDVHQLYHLMX-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB Cc1cccnc1NC(=O)[C@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1 72308210 FSNXHTHLXDPLOL-INIZCTEOSA-N 393.409 4.139 0 40 GIAB CC1(C)[C@H](Cc2cc(CCO)on2)C[C@@H]1N(Cc1ccco1)Cc1ccco1 72320743 NHCMIRJPNDFRRJ-IERDGZPVSA-N 384.476 4.055 0 40 GIAB biogenic,in-vitro C[C@H]1CN(c2ccccc2NCc2cc(Cl)c3c(c2)OCCO3)C[C@H](C)O1 84713935 XBCHOADOCCBHOP-GJZGRUSLSA-N 388.895 4.337 0 40 GIAB COc1ccnc(NC(=O)c2oc3ccccc3c2CSc2ncccn2)c1 95976617 IKNBBNAVZOQAII-UHFFFAOYSA-N 392.440 4.171 0 40 GIAB O=C(C[C@@H]1CC2(CCNCC2)Oc2ccccc21)Nc1cccc2cnccc12 96156849 DXNHBQRBCFHMMJ-GOSISDBHSA-N 387.483 4.252 0 40 GIAB COc1ccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)cc1 100423489 QIXWATIPOIUSQV-WOJBJXKFSA-N 399.535 4.316 0 40 GIAB COc1ccc(CN2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccccc2Cl)C3)cc1 100423545 KDHDZXKMUXQSHP-QZTJIDSGSA-N 384.907 4.274 0 40 GIAB Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)NCc2ccccc2)cc1 100426075 GYYCPSOPOTTZPA-VXKWHMMOSA-N 391.515 4.020 0 40 GIAB Cc1ccc(Cl)c2s/c(=N\C(=O)c3cc(=O)c4ccccc4o3)n(C)c12 100908835 JBVIIKVZUGTWAK-VZCXRCSSSA-N 384.844 4.049 0 40 GIAB CC(C)c1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 113965181 PXXNYORBNNECDM-UHFFFAOYSA-N 392.496 4.134 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913686 RUDATBOHQWOJDD-JFIOGCNVSA-N 392.580 4.478 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 136533249 PQMHWSYWCBQJHX-ROUUACIJSA-N 376.456 4.235 0 40 GIAB O=C(c1cccc(Br)c1)N(CCc1cccs1)C1CCOCC1 207962794 QNLIYQBYKPDGAX-UHFFFAOYSA-N 394.334 4.375 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1C 216031471 YUPQUXDLNSRCJM-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB Cc1cc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1Cl 218919692 UZKRUDDYLUZEQO-UHFFFAOYSA-N 393.314 4.338 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 222921400 MTMSJWDCGKKOOG-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCOc1ccccc1Cl 224213087 VIIAMYIIPHNBCB-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1 224943743 PSLNFODJHWLBIB-HSZRJFAPSA-N 394.559 4.241 0 40 GIAB CCc1cc(S(=O)(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)ccc1OC 225338404 WBLXNGZOKFVHAZ-SFHVURJKSA-N 377.506 4.004 0 40 GIAB O=C(Cc1ccc(Cl)cc1F)Nc1ccccc1C(=O)NCc1ccco1 225572955 KVMTYAAWZCLXRL-UHFFFAOYSA-N 386.810 4.183 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225607288 PRVAPHVSBRMOOA-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB COc1cccc(CN2CCC(c3cncc(Nc4ncccc4C)n3)CC2)c1 257234185 GSMUHHAHZGHDGK-UHFFFAOYSA-N 389.503 4.312 0 40 GIAB CNc1ncccc1CN1CCCC[C@@H]1c1cc(C)nc(-c2c(C)noc2C)n1 257271910 NAHUWGBOKUHUQV-LJQANCHMSA-N 392.507 4.221 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2cc(F)ccc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257311427 UJKNQCMJBZVGAY-KVQDAUAASA-N 381.463 4.142 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260816791 QKQRDVLFHOXZBV-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1 408673909 WCLXZTZWKMSKDC-XMDBHEJHSA-N 390.483 4.481 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)cc1 409178204 FNSVGEMEORDZTP-LDADJPATSA-N 380.469 4.232 0 40 GIAB C[C@H](CNC(=O)c1cccc(C(F)(F)F)c1F)c1nc(-c2ccccc2)no1 534100639 PMUYTOBVZKVUBY-LLVKDONJSA-N 393.340 4.428 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@]3(CCCN3c3ncnc4ccccc34)CC2)o1 585100754 VOSOUSYHXKNBRU-HSZRJFAPSA-N 390.487 4.197 0 40 GIAB Cn1ncc(C2CCC2)c1C(=O)Nc1ccc(Cn2cnc3ccccc32)cc1 585101651 FRDRBXUQIKFDFX-UHFFFAOYSA-N 385.471 4.338 0 40 GIAB CN(CC1=CCCOC1)C(=O)N[C@@H]1CCC[C@@H]1c1cccc(C(F)(F)F)c1 664879230 ZJHDXFKCYLCFSN-QZTJIDSGSA-N 382.426 4.330 0 40 GIAB O=C(O)c1cc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O 784502 PSQNFEMRMUJOFQ-UHFFFAOYSA-N 380.381 4.064 0 40 GIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(C)cc1C 812098 CAWLAZSXYCLFJJ-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB Cc1cc(OCc2nnc(SCC(=O)c3ccccc3)n2C)ccc1Cl 933807 NMOAYQOKDBMSBO-UHFFFAOYSA-N 387.892 4.331 0 40 GIAB Cc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccs2)c1C(N)=O 936064 KTZLPGRQCYWUPO-MDZDMXLPSA-N 382.510 4.460 0 40 GIAB COc1ccc(-c2cc3nc4c(c(N5C[C@H](C)C[C@@H](C)C5)n3n2)CCC4)cc1 1340941 HMRYWIDYNFHTOD-HZPDHXFCSA-N 376.504 4.376 0 40 GIAB O=C1O[C@H](c2cc(Br)c(O)c(Br)c2)c2ccccc21 1577529 LLLCIRGUKCTSAR-CYBMUJFWSA-N 384.023 4.177 0 40 GIAB NC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C(Cl)=C(Cl)Cl 2151078 MZGRFVSMCIHHAG-UHFFFAOYSA-N 393.654 4.477 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1 2420345 FCVJRMAZHSGPJA-XKCSPQBFSA-N 383.463 4.343 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cncc(Br)c2)sc(C)c1CC 3258363 PVWKASQQDAAVGX-UHFFFAOYSA-N 397.294 4.205 0 40 GIAB CC[C@@H](C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccccc1 3350419 JAUUTOMSWSVTGM-MRXNPFEDSA-N 378.453 4.146 0 40 GIAB O=C1CCC[C@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 3562478 XPHGZRQRBPPANI-GOSISDBHSA-N 383.448 4.199 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCN=C2SCc2ccccc2Cl)c1 4120267 WJMIBADQWAIEPY-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB COc1ccc(-n2c(S)nnc2CNc2cccc(C(F)(F)F)c2)cc1 5447912 NNKPCCYTSDZNCM-UHFFFAOYSA-N 380.395 4.196 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12 5645835 UMWMHWJGULXVTB-UHFFFAOYSA-N 395.484 4.391 0 40 GIAB C[C@H](NC(=O)Cn1cc(C=O)c2cc(Br)ccc21)c1ccccc1 6043779 AIPLIAMPXVYGBP-ZDUSSCGKSA-N 385.261 4.094 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2cccc(O)c2)cc1 6679050 ZWNJSFAIHDFWSJ-AUUYWEPGSA-N 379.485 4.358 0 40 GIAB CCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 6800788 IPKGZNFHMGRUTL-UHFFFAOYSA-N 387.379 4.073 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)NCc1cccs1 7171814 OCXWJSUWBFFMGR-CYBMUJFWSA-N 384.530 4.003 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)O)o1 7603639 NWTMEDJXKQYXKG-YVLHZVERSA-N 386.404 4.314 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(Cl)c2c(c1)OCCO2 7735510 ADCSZVHPQPEZLV-UHFFFAOYSA-N 387.819 4.405 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1C 7881469 QFRCVFNXEMRGBE-QGZVFWFLSA-N 399.874 4.044 0 40 GIAB Cc1cc(N/C=C2\C(=O)N(c3ccc(C(C)C)cc3)C(=O)c3ccccc32)n[nH]1 7986841 NTJJKRRQLBMNGT-MOSHPQCFSA-N 386.455 4.482 0 40 GIAB COc1ccc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)c(OC)c1 8115216 XQVHBXRCSAMREQ-INIZCTEOSA-N 377.849 4.168 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1C(=O)c1ccccc1 8192262 XXYLZDPOHLGULS-UHFFFAOYSA-N 386.451 4.007 0 40 GIAB CSc1cccc(NC(=O)Cc2csc(NC(=O)NC3CCCC3)n2)c1 9626510 RJBSTMAFXQCWNR-UHFFFAOYSA-N 390.534 4.110 0 40 GIAB COc1ccccc1C[C@@H](C)NC(=O)Cc1c(C)oc2c1C(=O)CC(C)(C)C2 12196879 UGDZOQCFKZJUGF-CQSZACIVSA-N 383.488 4.042 0 40 GIAB CC[C@@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1cc(C)ccc1C 12239708 BPCOLHBZMVCFPA-SFHVURJKSA-N 385.577 4.268 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3c(C)nn(Cc4ccccc4)c3C)CC2)cc1 12344336 WEINLAMXGWJWCK-UHFFFAOYSA-N 389.543 4.340 0 40 GIAB Cc1nc(COc2ccccc2C(=O)N(C)Cc2c(F)cccc2Cl)no1 12767022 GAYUAXBLNSVFAP-UHFFFAOYSA-N 389.814 4.022 0 40 GIAB CC(C)(C)c1csc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1 12783042 JRSPZSLUYORJRH-UHFFFAOYSA-N 389.496 4.071 0 40 GIAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1cccs1 12843168 RWZOGWIYAFQNAJ-UHFFFAOYSA-N 395.503 4.462 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1 12899490 OXTPSVHXNPUGMU-GOSISDBHSA-N 376.408 4.305 0 40 GIAB biogenic COc1ccc(SCCCC(=O)Nc2nnc(Cc3cccs3)o2)cc1 13653534 OELJGMHHJCVTSB-UHFFFAOYSA-N 389.502 4.242 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14002890 CGINOKSWZGCZDC-GOSISDBHSA-N 380.488 4.417 0 40 GIAB COc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1 15353215 XARGEVDOPSRAEG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCCc1ncc(-c2cc(C)no2)c([C@H]2CCCCN2C(=O)c2ccncc2)n1 19525599 CIQORXMVQLTXBR-GOSISDBHSA-N 391.475 4.155 0 40 GIAB CCN(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc(Cl)s1 19535461 VIGXLEALYGFFCE-UHFFFAOYSA-N 377.941 4.462 0 40 GIAB Cc1c(C(=O)Nc2nccs2)c2ccccn2c1C(=O)c1ccc(F)cc1 20031709 GHSNLHMLIWZWJJ-UHFFFAOYSA-N 379.416 4.327 0 40 GIAB CC(C)CN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc21 20064223 ARHLOGRKVUNYLW-JOCHJYFZSA-N 379.891 4.213 0 40 GIAB biogenic Cc1nc2sc3c(c2c2nc(-c4ccc(OC(C)C)cc4)nn12)CCN(C)C3 20548378 MLEBGUAWZHUNOS-UHFFFAOYSA-N 393.516 4.090 0 40 GIAB Cc1ccccc1COc1ccccc1[C@H]1SCC(=O)Nc2[nH]nc(C)c21 21525152 BLUFAWOUWPMCPF-HXUWFJFHSA-N 379.485 4.380 0 40 GIAB C[C@@H](OC(=O)c1sccc1-n1cccc1)C(=O)Nc1ccc(F)cc1F 22888526 FOEBVPSPKFZZTE-LLVKDONJSA-N 376.384 4.001 0 40 GIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1 23150297 JEOMLHODRMZGHH-LRDDRELGSA-N 398.450 4.399 0 40 GIAB O=S(=O)(N[C@H](c1ccccc1)c1ccccn1)c1cccc(C(F)(F)F)c1 23743874 LWOCWJLYNVTCRS-GOSISDBHSA-N 392.402 4.168 0 40 GIAB CCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)cc1 27580540 APXQPTRWQIKZGI-UHFFFAOYSA-N 381.432 4.422 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(-c3ccc(OCC)c(OC)c3)ns2)cc1 28286729 LBLYOTACXMKNCX-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB CC(C)COc1ccc(NC(=O)[C@H]2CCCN(c3cnccn3)C2)cc1Cl 30187641 RTZVBSPTAXKDFP-HNNXBMFYSA-N 388.899 4.020 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@](O)(C(F)(F)F)C2)cc1 32101085 XQVLKTZTYZUREY-QGZVFWFLSA-N 382.769 4.150 0 40 GIAB O=C(NCc1cccc(Oc2ccccc2)c1)c1ccc(Cn2cncn2)cc1 32362579 XCKREEABTHOZJN-UHFFFAOYSA-N 384.439 4.049 0 40 GIAB O=c1ccc2cc(S(=O)(=O)Oc3ccccc3-c3ccccc3)ccc2o1 32755049 UDFAIJVIFANBCN-UHFFFAOYSA-N 378.405 4.228 0 40 GIAB COc1ccccc1[C@@H](C)N(C)C(=O)COc1ccc(F)cc1Br 32796589 DVVIDSYXXKDWNK-GFCCVEGCSA-N 396.256 4.195 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1Cn1ccnc1 32860058 DZDSBPXZGMINMR-UHFFFAOYSA-N 388.496 4.293 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)Nc3ccccc3OC)CC2)c(OC)c1 32860130 UJYWWHKBYDGQPM-UHFFFAOYSA-N 398.459 4.042 0 40 GIAB C/C=C/C=C/C(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 32906170 KTTOCWDGNVUNPE-HFBSYCRKSA-N 396.512 4.267 0 40 GIAB CC(C)(C)OC(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21 34751289 LPCNXVJXDPVSMA-UHFFFAOYSA-N 382.460 4.050 0 40 GIAB C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(Cc2ccsc2)CC1 36723525 NNRDEHUSLBANIG-CQSZACIVSA-N 376.476 4.372 0 40 GIAB O=C(NC[C@H](O)c1cccc(Cl)c1)c1cccnc1Sc1ccccc1 48278219 HIHOVIRTNXXMGS-SFHVURJKSA-N 384.888 4.350 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCC[C@H]3c3cccc(Br)c3)nc12 48355426 DEHCGMYNICNMDJ-SFHVURJKSA-N 398.304 4.103 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)N1CCCCCC1 55650911 ABZNDAWUUUUUMX-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1c(C)cc(C)c(C(C)=O)c1C 57322608 LVQNUCSECFQFPL-MTJSOVHGSA-N 379.456 4.035 0 40 GIAB C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(C(=O)OC(C)(C)C)CC1 60089939 HVGNBTBTEQBZFT-ZDUSSCGKSA-N 392.887 4.004 0 40 GIAB Cc1cccc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)c1 67288440 RJSIHNMOLILVNN-UHFFFAOYSA-N 395.890 4.281 0 40 GIAB C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Br)c1 71869583 FSSKJVRQZZZSKQ-HNNXBMFYSA-N 388.309 4.042 0 40 GIAB Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(F)cc4)[nH]n3)n2)cc1 72265250 XYIVVSYJYBWBGE-UHFFFAOYSA-N 375.407 4.021 0 40 GIAB COc1ccccc1Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1 72265302 CWGBUYGOBDFPFF-UHFFFAOYSA-N 394.427 4.169 0 40 GIAB CCN(CCCc1nc(-c2ccc(C)c(F)c2)no1)C[C@@H](O)c1ccc(C)cc1 72305237 RAHCGKLARGBIHS-OAQYLSRUSA-N 397.494 4.481 0 40 GIAB CCOC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)c2ccccc2[nH]c1=O 72325676 XVYAHVODXQFSTO-SFHVURJKSA-N 395.455 4.106 0 40 GIAB biogenic O=C(COC(=O)c1cc(F)ccc1Cl)Nc1cccc(C(F)(F)F)c1 72330076 DCZDCSGPBQCIJY-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB O=C(c1cnccn1)N1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1 72357844 LSNHZIJGFNVHRT-FQEVSTJZSA-N 378.863 4.093 0 40 GIAB CCOc1ccc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cc1 72392823 PSVFPELIGLJLLU-UHFFFAOYSA-N 390.487 4.023 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C 72414268 ASKGJQSAVLFQGF-UHFFFAOYSA-N 391.290 4.415 0 40 GIAB O=S1(=O)CC[C@@H](Nc2ncnc3c2oc2ccccc23)c2cc(Cl)ccc21 79109257 CFUWCUYFAXAKRE-CQSZACIVSA-N 399.859 4.360 0 40 GIAB Cc1cc(Br)ccc1N(C)C(=O)c1cccc(C2OCCO2)c1 89587809 DZDPQVCDTBYZQL-UHFFFAOYSA-N 376.250 4.080 0 40 GIAB O=C(CN[C@@H](c1ccccc1)C1CCCCC1)Nc1nnc(-c2ccco2)o1 95452664 YYLRDXSNNAJJCN-IBGZPJMESA-N 380.448 4.179 0 40 GIAB Cc1ccccc1CNc1c(C(=O)N2CCOCC2)cnc2ccc(Cl)cc12 95471173 OSRYAWXBSPAFTF-UHFFFAOYSA-N 395.890 4.281 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21 96052630 FQTGRHNTXNNJJP-IBGZPJMESA-N 377.532 4.017 0 40 GIAB CC1(C)C[C@H]2C[C@](C)(CN2Cc2c(O)occ(CN3CCCCCC3)c2=O)C1 100796937 PCYFMWKQBFRPDZ-MBSDFSHPSA-N 388.552 4.122 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1OC 219301954 MVJZUQPUTBVUDT-GOSISDBHSA-N 385.504 4.145 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 223047535 MZDTYKZBCXBAHA-PMACEKPBSA-N 384.549 4.007 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)C(C)C 223097571 SVLBXARTZRDOEV-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 223599066 OETOPSZHNOGEQB-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223639369 PSIYCGQTAZGRSN-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1C 223718600 AUTGSTNMKJVBLU-JOCHJYFZSA-N 394.559 4.302 0 40 GIAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)c(C)c1C 224329239 ZNJUCQGRUHJNPE-UHFFFAOYSA-N 385.938 4.036 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225574198 WNKQNRTVUANXOO-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCC[C@@H](C)C1 225635381 CBQJPURPEFSDTG-AUSIDOKSSA-N 388.552 4.331 0 40 GIAB COc1cccc(-c2nnsc2C(=O)N2CCC(Cc3ccccc3)CC2)c1 225767173 PMPBDKDQEQMRQL-UHFFFAOYSA-N 393.512 4.309 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3ncccn3)C2)cc1 257221768 DQKZWLBNWBMEOT-IBGZPJMESA-N 387.483 4.297 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408562496 QFGNSULEGMRXHV-UHFFFAOYSA-N 395.912 4.323 0 40 GIAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O 409076077 XLUOVRCENOWIID-UXBLZVDNSA-N 376.659 4.167 0 40 GIAB CCN1C(=O)N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 409236322 DXHKTVSIGLBTTG-MDWZMJQESA-N 395.640 4.275 0 40 GIAB C[C@H]1Cc2cc(-c3oc4c(c3CC(=O)O)c(=O)oc3ccccc34)ccc2O1 524731614 DTNFYSBHZYMITK-NSHDSACASA-N 376.364 4.157 0 40 GIAB biogenic COC(=O)c1ccc(CNC2(c3ccc(OC)cc3)CC2)c(Br)c1 551786753 CVZQLXMCHNMRQM-UHFFFAOYSA-N 390.277 4.023 0 40 GIAB COC(=O)c1nc(NC(=O)[C@H](C(C)C)n2cccc2)sc1-c1ccccc1 575443318 RVICRALOVAFYBA-INIZCTEOSA-N 383.473 4.234 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)nc1)N1CCCO[C@H](c2ccccc2)C1 591838014 GTAJVCPFWFGZCZ-FQEVSTJZSA-N 381.476 4.399 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)CCCn2cccn2)Cc2ccccc21 643553199 BLYXIKDGBGRPJA-UHFFFAOYSA-N 396.535 4.009 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2cc(-c3ccccc3Cl)on2)OC)c1 1618492189 HBBNTURHQBZYTN-LJQANCHMSA-N 386.835 4.121 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccccc1 1621628333 HGOGYJDJNYNTAV-NDUPCHFUSA-N 385.529 4.465 0 40 GIAB CCCCOc1ccc(C(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1 1889299857 FZQCVYSTEPXRKK-UHFFFAOYSA-N 377.488 4.239 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 779206 CSFOSAIGNBXIDR-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB C[C@H]1CCCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)C1 902230 ZPQISEWTSJLVPF-NSHDSACASA-N 385.411 4.106 0 40 GIAB O=C(Nc1ccccc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918222 HYLHYCTVEIXXNY-UHFFFAOYSA-N 390.296 4.400 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1972567 ULVVLQLLUJJNFZ-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Oc3ccc(Cl)c(C)c3)nc(=O)n1CC2 2126820 PJBHDXDSUJCNDC-UHFFFAOYSA-N 398.846 4.238 0 40 GIAB biogenic Cc1cccc(Cc2cnc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)s2)c1 2198853 ONWXVEMJSCBCGQ-QFIPXVFZSA-N 392.480 4.153 0 40 GIAB O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2255467 MBKIACGBDALMDM-UHFFFAOYSA-N 394.386 4.255 0 40 GIAB c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1 2395640 LIAADDLWPWPTKD-UHFFFAOYSA-N 388.456 4.150 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccccc1 2407953 ZRCNNOWYGGCMMN-HXUWFJFHSA-N 395.430 4.292 0 40 GIAB CCCC(=O)N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 2702046 DIMPGNIYMHUZHL-NSHDSACASA-N 389.504 4.441 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc2ncsc2c1 2726208 ILKBRELFEBLRJJ-SNVBAGLBSA-N 390.848 4.142 0 40 GIAB C[C@@H](NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12)c1ccccc1 2956466 AKCHTHYCEQDRGB-LLVKDONJSA-N 381.482 4.063 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NC3CCC(O)CC3)cc12 3219979 PYKCUNSHPIWLJO-UHFFFAOYSA-N 389.908 4.082 0 40 GIAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1cc(F)ccc1F 3244071 HWHNBGRTWCLBDQ-UHFFFAOYSA-N 387.407 4.392 0 40 GIAB C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3278556 OCGPURWVJAIYJK-HNNXBMFYSA-N 377.396 4.369 0 40 GIAB O=C1CSc2ccc(C(=O)OCc3csc(-c4ccccc4)n3)cc2N1 3423139 AJCNYHHCWTWDOD-UHFFFAOYSA-N 382.466 4.211 0 40 GIAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(OC)c1 3522928 HQEIGJXTEHCDRS-UHFFFAOYSA-N 395.484 4.137 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1C 4287806 JTDBKCACGGYRPG-WOSRLPQWSA-N 392.956 4.311 0 40 GIAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2CCCO2)cc1C 4353831 YLBVBGGHVNPQHG-GOSISDBHSA-N 378.428 4.419 0 40 GIAB Cc1c(CCC(=O)NCc2ccc(Cl)cc2)c(=O)oc2c(C)c(O)ccc12 4743371 LIKMFRBIHCCTQG-UHFFFAOYSA-N 385.847 4.018 0 40 GIAB Cc1cccc(C)c1OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4 5350828 FIDNEVUWBKMAIX-UHFFFAOYSA-N 394.500 4.386 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1F 5887499 LPBIJLWCEBCYMG-UHFFFAOYSA-N 394.431 4.397 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CSc1cc(C)c2ccccc2n1 6319107 GSNKFQIQWMCVNS-UHFFFAOYSA-N 380.469 4.451 0 40 GIAB COc1cccc(NC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C)c1 6553638 MQKXZUGQCBUCRX-QHCPKHFHSA-N 390.483 4.170 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(C3CCCCC3)o2)n(-c2ccccc2)n1 6588999 YIINXUITPVDRNU-UHFFFAOYSA-N 397.504 4.342 0 40 GIAB CSc1ncccc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 7238821 VCQAKRLMKXKJCA-UHFFFAOYSA-N 379.489 4.041 0 40 GIAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 7387977 ZGHIMZLBCJIAJC-UHFFFAOYSA-N 393.531 4.196 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 8034140 SUSWPTAGTCLDJJ-UHFFFAOYSA-N 392.361 4.013 0 40 GIAB NC(=O)CSc1ccccc1NC(=O)Cc1coc2ccc3ccccc3c12 8062584 SESGTLONCDVXEQ-UHFFFAOYSA-N 390.464 4.345 0 40 GIAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)C(F)(F)F 8071118 MTMWJCDTLICAQW-UHFFFAOYSA-N 386.127 4.153 0 40 GIAB COCc1cccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 8245518 UOHVQHDNNOFKSM-UHFFFAOYSA-N 376.460 4.070 0 40 GIAB COc1ccc(COC[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1 8314232 GVRFWOZWUKXQQR-DEOSSOPVSA-N 391.511 4.275 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(N3CCCCC3)cc2)no1 8744633 VSHNMASNYIQNDV-UHFFFAOYSA-N 392.459 4.200 0 40 GIAB COc1ccc(NC2=N[C@H](c3ccc(Cl)cc3)N3C(O)=CC(C)=NC3=N2)cc1 9111321 QWZYFLMKEVJOIT-SFHVURJKSA-N 395.850 4.361 0 40 GIAB Cc1cc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2c(C)cccc12 9337828 CJAXPGZEKKNYIY-UHFFFAOYSA-N 393.512 4.391 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)NCCc1cccs1 9937447 YTZWSHBLNDFEPA-UHFFFAOYSA-N 393.472 4.012 0 40 GIAB Cc1nn2c3c(nnc2c1-c1cccc(Cl)c1)C(=O)C[C@@H](c1ccco1)C3 10156916 WNCPXNSJQACFTR-ZDUSSCGKSA-N 378.819 4.259 0 40 GIAB CC(C)N1CCC(N(C)C(=O)Cn2c(-c3cccs3)cc3cccnc32)CC1 12118270 VMZZNTXZOJFHFH-UHFFFAOYSA-N 396.560 4.096 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)C2CC2)n(C(C)C)c1C 12409169 ABBUBGSVAUMLJF-UHFFFAOYSA-N 378.469 4.006 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)[C@@H]1CC(=O)Nc2ccccc21 12761917 RGCOCJDMQCQDDU-HXUWFJFHSA-N 378.516 4.386 0 40 GIAB CCOc1ccc(OCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 12783359 VCWBVCMUHZHVKE-UHFFFAOYSA-N 376.456 4.261 0 40 GIAB O=C(CC1(C(=O)O)CCCCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1 12847625 UTVKMABAXXDSBH-UHFFFAOYSA-N 396.491 4.035 0 40 GIAB CCCCOc1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1 12849175 QJNPQERYLNGMRW-QGZVFWFLSA-N 378.476 4.279 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)cc1 12893067 GOWHCEFFGJDSOO-INIZCTEOSA-N 382.895 4.432 0 40 GIAB CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC)c2ccccc12 13550028 SKLKMKSTIAEHNA-HKWRFOASSA-N 375.424 4.182 0 40 GIAB COc1ccc(C2(C(=O)NCC3(c4ccccc4)CCCC3)CCOCC2)cc1 13570501 PDRSPZGKDKDJCW-UHFFFAOYSA-N 393.527 4.372 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 13727803 QYUREJJZJKZNNW-UHFFFAOYSA-N 393.512 4.090 0 40 GIAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccncc2)c(C)c1 13757677 UIHJABCPSIKYQV-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(Cn1ncc2ccccc2c1=O)Nc1ccccc1Sc1ccccc1 14197353 LZFZDLQMJBCJFN-UHFFFAOYSA-N 387.464 4.186 0 40 GIAB Cc1nn(CN2CCc3sccc3[C@@H]2c2ccccc2)c(=O)c2ccccc12 14250420 DMQIRQGNHXZASP-QFIPXVFZSA-N 387.508 4.372 0 40 GIAB Cc1c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)oc2ccc(Cl)cc12 15613740 YMLYQAKEYFGPRF-UHFFFAOYSA-N 384.819 4.285 0 40 GIAB COc1ccc(CNC(=O)/C=C/c2csc(-c3ccc(OC)cc3)n2)cc1 16205850 MJUJOQFSFNGAMV-KPKJPENVSA-N 380.469 4.157 0 40 GIAB CCOC(=O)c1ccc(OC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)cc1 16260838 LNWMIHVDYGUWTR-UHFFFAOYSA-N 394.423 4.125 0 40 GIAB COP(=O)(OC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1 16750887 HMZHZJAZMBJNEF-UHFFFAOYSA-N 382.740 4.311 0 40 GIAB C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)[C@H]12 17986795 MILHJPVJLGNWJU-URKNILKWSA-N 379.843 4.273 0 40 GIAB Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1 18028828 RMAUMJRCXBHFNV-UHFFFAOYSA-N 388.529 4.289 0 40 GIAB COc1ccc([C@H](O)CN2CCC[C@@H]2c2ccc(C)c(C)c2)cc1NC(C)=O 19213883 GIHPYDWTDXJDAB-FGZHOGPDSA-N 382.504 4.141 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)c2cc(C(C)C)no2)n1 19239842 BAHNEPJHMDUYTP-LJQANCHMSA-N 391.475 4.244 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)Nc1nc(-c2cnn(C)c2C)cs1 19660826 GDXMLZUTZPACIQ-UHFFFAOYSA-N 393.516 4.440 0 40 GIAB Nc1ccc(-c2ccc([C@@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)nc2)cn1 19691763 DOHSHJARQULHDZ-QFIPXVFZSA-N 397.482 4.113 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(C(C)(C)C)ccc2O)CC1 21006774 RMRCPVDDYFZRNF-UHFFFAOYSA-N 376.497 4.275 0 40 GIAB CCOc1ccc(CN(CC)C(=O)c2cnc3c(cnn3C(C)C)c2)cc1OC 23074930 JEFBCOWLHXJDRO-UHFFFAOYSA-N 396.491 4.082 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1c[nH]c(=S)n1-c1ccccc1 23740545 MHNGNLKNWXQAPS-LJQANCHMSA-N 392.528 4.102 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1nc(-c2ccccc2)cs1 32716544 WMAWJLQNGWTOGR-INIZCTEOSA-N 381.482 4.252 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1 32740589 DRNCEPLVYMSEAX-UHFFFAOYSA-N 384.549 4.377 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC[S@@](=O)c2ccccc2)n1 32932511 SZKQOVPHYWDRBI-VWLOTQADSA-N 393.921 4.034 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 36646521 SMJJGOAXTPGAPG-AWEZNQCLSA-N 389.421 4.295 0 40 GIAB O=c1c2ccccc2c(-c2cccs2)nn1CN1CCC[C@H](C(F)(F)F)C1 36748478 XRFQQEHITCEHLJ-ZDUSSCGKSA-N 393.434 4.357 0 40 GIAB Cc1cccc(NC(=O)c2ccc(Br)cc2)c1C(=O)N1CCCC1 40107669 HZTMPBOKVTUCNM-UHFFFAOYSA-N 387.277 4.246 0 40 GIAB C[C@@H](Sc1nncs1)C(=O)NCCC(c1ccccc1)c1ccccc1 40134946 MAVSRPJZCGTPBL-OAHLLOKOSA-N 383.542 4.357 0 40 GIAB CSc1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(C)cc4s3)CC2=O)c1 40159393 AXKQAGIVNQOMTF-ZDUSSCGKSA-N 397.525 4.318 0 40 GIAB COC(=O)CNC(=O)c1nc(-c2ccc(C)cc2)oc1Sc1ccc(C)cc1 41154789 RFAZKLQOVAMMEQ-UHFFFAOYSA-N 396.468 4.012 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)Nc2ccccc2-n2nc(C)cc2C)c1 48354460 TTZPDTAKRWVDST-INIZCTEOSA-N 394.475 4.389 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1 58159054 HHYSLLXWZXQARI-HSZRJFAPSA-N 389.474 4.328 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccco1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 59363419 VSVDIIIRQWCMOU-IIBYNOLFSA-N 394.858 4.192 0 40 GIAB Cc1cccc(-c2noc(-c3ccccc3OCC(=O)NC3CCCC3)n2)c1 64579609 QEUCAWDYKLIXGX-UHFFFAOYSA-N 377.444 4.150 0 40 GIAB CCc1nnc(Nc2cccc(C3CCN(C(=O)c4ccccc4)CC3)n2)s1 72376129 AGIKTYZHKKYECE-UHFFFAOYSA-N 393.516 4.259 0 40 GIAB CCCn1ccc2ccc(NC(=O)CCCNC(=O)c3ccc(F)cc3F)cc21 78940288 QIQIUQCAKKUYHM-UHFFFAOYSA-N 399.441 4.478 0 40 GIAB Cc1cc(C)c(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)c(=O)[nH]1 95940711 FGCGMQCFWNLKKL-UHFFFAOYSA-N 397.438 4.107 0 40 GIAB O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)[C@H]1Cc2ccccc2S1 95955967 IFMFRKVFKHKCLW-GOSISDBHSA-N 393.468 4.182 0 40 GIAB O=c1[nH]c2cc3c(cc2c(-c2ccc(Cl)cc2)c1CN1CCCC1)OCCO3 98086843 VKSCNTQJXQSFCF-UHFFFAOYSA-N 396.874 4.216 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)Nc1ccccc1Cl 107995977 AVSBAUGTHNYMEM-UHFFFAOYSA-N 387.814 4.368 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c(OC)c1 108962947 IVXZFRCWVYTUAF-GCJKJVERSA-N 396.531 4.335 0 40 GIAB COC(=O)c1cn(C(=O)c2ccc(CN3CCC(C)CC3)cc2)c2ccccc12 222615690 MGNLVFAWQMVQNX-UHFFFAOYSA-N 390.483 4.348 0 40 GIAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223354870 RBYWFWWCHFVXQJ-DEOSSOPVSA-N 386.495 4.135 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224344238 MQEQRTPYGIDMOX-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccc(Cl)cc1 224497491 ODIPSQDSQLBPIH-IBGZPJMESA-N 389.879 4.227 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)C(C)C 225620831 OPEBRISDNZUDGI-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB O=C(NCc1ccccc1)c1cccc(-c2ccc(C[C@@H]3CCCNC3=O)cc2)c1 257244668 IMHXSUUMELVHEW-QHCPKHFHSA-N 398.506 4.352 0 40 GIAB CCc1ccc(CNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408709619 VEZOTEWDDVQNQE-UHFFFAOYSA-N 384.785 4.176 0 40 GIAB Cc1ccc(C(=O)NCCN[C@@H](C)c2ccc(-c3ccncc3)cc2)cc1F 531691045 CXDUDFDMJSSARW-KRWDZBQOSA-N 377.463 4.277 0 40 GIAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3ccccc3)c3ccccc3)C2)nn1 585234776 DDLCTXYRKCKNRX-NRFANRHFSA-N 386.499 4.235 0 40 GIAB Cc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 585262722 YHLQKSVEDIOURX-UHFFFAOYSA-N 389.525 4.408 0 40 GIAB O=C(c1cc(-c2ccccc2C(F)(F)F)on1)N1CCC[C@H](c2cc[nH]n2)C1 643175675 GYSLNACKCGCAJT-LBPRGKRZSA-N 390.365 4.103 0 40 GIAB CCCc1c(NC(=O)NC[C@H]2CCC3(CCCC3)O2)cnn1-c1cc(C)ccn1 654038203 DBLVSGDFQARPBV-QGZVFWFLSA-N 397.523 4.142 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)N1CCC[C@H]([C@H]2CCCCO2)C1)CC3 664609631 JMGFIDNTLZRBEM-YZZKKUAISA-N 395.547 4.324 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 835449 DRPZWFXFYWNJNC-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2Cl)s1 1381684 SKQJZRVTNWVWRD-UHFFFAOYSA-N 398.941 4.297 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 2231476 HKKSJWFEEIAXNB-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB COc1cccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1 2629007 MJAGJNUCLJYXDN-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1cccs1 3169059 FDKVNGKQUBECKD-UHFFFAOYSA-N 382.470 4.236 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1cccnc1Cl 3322781 RYMUHERLDQBBND-GQCTYLIASA-N 385.634 4.237 0 40 GIAB Cc1cc(C(=O)CSc2ncnc3sccc23)c(C)n1C[C@@H]1CCCO1 3345529 DKRZGKQWQLOHIG-AWEZNQCLSA-N 387.530 4.264 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 3364703 VDEZSBFWHHBJNX-OCCSQVGLSA-N 395.912 4.089 0 40 GIAB Cc1ccc(Cl)c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c1Cl 3502174 NUUWWAIQCCLIMG-CYBMUJFWSA-N 385.074 4.367 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 4079335 LRDZTURJJFVJPX-UHFFFAOYSA-N 375.424 4.496 0 40 GIAB CCCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccco1 4161503 ATECGKSGHOVTEI-UHFFFAOYSA-N 391.522 4.142 0 40 GIAB COc1ccc(OC)c2c1s/c(=N\C(=O)/C=C/c1ccccc1Cl)n2C 4478468 QKVHHKFKJCKYKJ-KFSJQVJISA-N 388.876 4.051 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@H]1c1ccc(OC)cc1 4732733 SKVYOCIHLUQDIF-VQTJNVASSA-N 376.460 4.073 0 40 GIAB CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1 4735632 AGSSYTQAQKQFKM-OAQYLSRUSA-N 391.471 4.077 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(C)cc2)C[C@H]1c1ccc(OC)cc1 4816563 BKEYSSJEDPNGOO-SFTDATJTSA-N 390.487 4.463 0 40 GIAB Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12 5338315 QAYSARZIXKFWEV-UHFFFAOYSA-N 395.510 4.124 0 40 GIAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2 5437640 RSYPGKMHBCSQFF-JKSUJKDBSA-N 397.544 4.038 0 40 GIAB biogenic,in-vitro O=C(c1ccco1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@]12C(=O)Nc1ccccc12 5452259 ZMHFMDZVYSRDNU-DYESRHJHSA-N 392.798 4.014 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1 5478433 OXDGYFUEZYLSOQ-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CC(=O)c1nn(-c2cc(Cl)ccc2Cl)/c(=N/C(=O)c2ccccc2)s1 5726496 VRTDCTGIJNBCHW-JZJYNLBNSA-N 392.267 4.184 0 40 GIAB O=C(c1ccco1)N1CCC(CCCC2CCN(C(=O)c3ccco3)CC2)CC1 5896622 OSHOTROBCAPEJP-UHFFFAOYSA-N 398.503 4.448 0 40 GIAB COc1ccc([C@H](CNC(=O)CCc2c[nH]c3ccccc23)N2CCCC2)cc1 6083808 IFVYWZSWLZTYHG-QHCPKHFHSA-N 391.515 4.062 0 40 GIAB CCOC(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C 6160242 XTBJBOUNEVMCTO-UHFFFAOYSA-N 388.514 4.379 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(F)c2)c1 6581136 MYGURWQHWSTCHJ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccc(CCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 6599981 OWHOLCIEFHGXJW-GOSISDBHSA-N 396.512 4.450 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)c1 7036816 VVUCILLSIPSRBU-ZDUSSCGKSA-N 393.468 4.019 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCCO3)c(C)c1 7098068 IYXWAUNUQWTIJY-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB O=C(O)c1cc(Br)cc(Br)c1OCc1ccccc1 7603876 NGOAPVZZHTVTEB-UHFFFAOYSA-N 386.039 4.489 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 7688261 WMICLKTWWAJXQD-CQSZACIVSA-N 396.468 4.296 0 40 GIAB C[C@H](OC(=O)COc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccc(F)cc1 7707254 XLEVFWFMAFNDJI-HOTGVXAUSA-N 395.430 4.167 0 40 GIAB Cc1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 7763289 WCMLPNPODJXEED-UHFFFAOYSA-N 378.501 4.324 0 40 GIAB O=C(COc1ccc(Br)cc1)OCCCC(=O)c1ccccc1 7779579 SEDBMLGIHLKJMU-UHFFFAOYSA-N 377.234 4.034 0 40 GIAB C=C1c2ccccc2N=C(SCC(=O)Nc2ccc(F)c(F)c2F)N1C 7982466 ANJYQFRGFZBNLM-UHFFFAOYSA-N 377.391 4.379 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCC(=O)c1cccs1 7989312 OIFYTJRJYVNQMH-UHFFFAOYSA-N 381.501 4.172 0 40 GIAB Cc1cc(=O)c(C(=O)N[C@@H]2CCCc3ccccc32)nn1-c1ccc(Cl)cc1 8061055 GNCJVLBVBCRPGX-LJQANCHMSA-N 393.874 4.002 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N[C@H]3CCSc4ccc(F)cc43)c2O1 8156297 WVCQDAVDLDIEGK-INIZCTEOSA-N 387.476 4.271 0 40 GIAB O=C(CNCc1ccco1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 8231171 GDBIGFKAPJLJIJ-UHFFFAOYSA-N 394.496 4.179 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)CSCc2ccc(Cl)cc2)c(C)c1 8325500 HDPZNMWMGUQITQ-UHFFFAOYSA-N 390.936 4.253 0 40 GIAB COc1ccc(OC)c(COc2ccccc2C(=O)NCc2ccccc2)c1 8506179 PFNYJZNGDRTUMF-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB COc1ccc(C[C@@H](NC(=O)Cc2ccccc2F)c2ccc(OC)cc2)cc1 8754628 RKXVRCYFTNQNSW-HSZRJFAPSA-N 393.458 4.486 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 9232177 BPNFNMFRRCHLDE-LLVKDONJSA-N 393.668 4.094 0 40 GIAB COc1ccccc1CCCNC(=O)Cc1c(C)oc2c1C(=O)CC(C)(C)C2 12191993 DHSLNIDXZBZQFH-UHFFFAOYSA-N 383.488 4.043 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccc(Br)cc1 12618115 IVSKJVCQDYKFSM-UHFFFAOYSA-N 398.260 4.073 0 40 GIAB O=C(Cc1nc(-c2cccc(Br)c2)cs1)NCc1ccco1 12746326 XLGGBVKZUNGVFF-UHFFFAOYSA-N 377.263 4.025 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(N2CCCC2=O)cc1 12755947 ATEBIKLEENAAJK-UHFFFAOYSA-N 391.298 4.321 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc2c(s1)-c1ccccc1OC2 12761177 PIKSMFLDPDILOF-QGZVFWFLSA-N 394.496 4.467 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1 12873901 MXBGTJDQXRKVFJ-LJQANCHMSA-N 393.512 4.033 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(OC4CCCC4)c3)cnc12 12888758 XFURUAKXUCLZEH-UHFFFAOYSA-N 391.471 4.055 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 12918063 AGAGMHMHDQICRI-MSOLQXFVSA-N 382.529 4.353 0 40 GIAB COc1ccccc1CCC(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C 12935163 RUCNOEPMCTVLLP-UHFFFAOYSA-N 397.471 4.039 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13711962 ROJYDFRZRIEYES-GOSISDBHSA-N 394.924 4.086 0 40 GIAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccccc3C)n2C)c1 14117119 VXSANBOFNXKTEY-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB O=S(=O)(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1ccccc1 14234453 CAPUQEWPMYSWDY-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14399619 WRPBZPXNGKULBC-INIZCTEOSA-N 384.451 4.248 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2cc(C)ccc2OC)c1 15828630 PFLBSAFLKDMKFB-GPVYEGESSA-N 381.472 4.398 0 40 GIAB O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccccc1F 16841216 XPOCJTPDJXHBHG-UHFFFAOYSA-N 396.422 4.405 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c(Nc3ccc4c(c3)OCO4)ncnc21 17121596 SQGCVHGYACTUHF-UHFFFAOYSA-N 379.807 4.250 0 40 GIAB CCOc1ccc(C(=O)NCc2c(-c3ccc(C)cc3)nc3n2CCS3)cc1 17307406 QFLZOHZJNHFVPD-UHFFFAOYSA-N 393.512 4.293 0 40 GIAB Cc1ccc2nc([C@@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)o3)[nH]c2c1 19221492 YPFKRLXMXQUVCU-IBGZPJMESA-N 389.459 4.077 0 40 GIAB Cn1ccnc1-c1nc(NCc2cccc(F)c2)ncc1-c1ccc(F)cc1 19291707 YSZBXJBCPFFINH-UHFFFAOYSA-N 377.398 4.434 0 40 GIAB O=C(NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1)c1cscn1 19332846 QFVGLZNERSGVFW-UHFFFAOYSA-N 389.952 4.113 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3OC)CC[C@H]21 19499203 JNWDWRPUXLSRSG-YPAWHYETSA-N 396.506 4.061 0 40 GIAB CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)C(C(=O)OC(C)C)=C(C)N1 19680820 VCGRNSSRFYCRPJ-UHFFFAOYSA-N 391.895 4.478 0 40 GIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cc3ccc(F)cc3s2)cc1 21640779 AARXRQNOMGMKQV-LJQANCHMSA-N 398.503 4.152 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC[C@@H]1c1cccs1 21847871 CQTVXGGFUITAHI-MRXNPFEDSA-N 396.468 4.232 0 40 GIAB CSc1nsc(SCCC(=O)Nc2cccc(C(F)(F)F)c2)n1 22636555 JRPCHMOXULJQQB-UHFFFAOYSA-N 379.454 4.400 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)ccc12 22738039 LWVHGTMYSTTYKG-HNNXBMFYSA-N 393.439 4.354 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 23121351 FIWLMOUHFIEACI-ZDUSSCGKSA-N 398.425 4.224 0 40 GIAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc(CN2CCCC2=O)c1 23149465 CNQBLWMBDXJTHV-DHZHZOJOSA-N 388.389 4.480 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1 25403639 DLPYTDUJVXSJEY-UHFFFAOYSA-N 390.468 4.265 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCc2ccccc21 25765093 LPNBYJPDJIVYDG-UHFFFAOYSA-N 384.483 4.411 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2ccc(C)cc2C)cc1 26035428 HSYGENGBSPZHON-UHFFFAOYSA-N 393.512 4.100 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCCc1nc2ccccc2[nH]1 26964273 PAPGZTZOIDICHY-UHFFFAOYSA-N 396.903 4.241 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3cc(Cl)ccc3Cl)cn2)c1 28220712 JKTGGMFGPBKFAZ-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB COc1ccc(C(NC(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1 31089244 KETCQACNGLLABM-UHFFFAOYSA-N 376.456 4.293 0 40 GIAB C[C@@H](OC(=O)c1cc2c(ccc3ccccc32)[nH]1)C(=O)N1CCc2ccccc2C1 31406334 GGOJZIJNBHJXOT-MRXNPFEDSA-N 398.462 4.451 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cccc(OC)c2OC)cc1 31821077 USEMLXWWEJLFFC-INIZCTEOSA-N 379.416 4.022 0 40 GIAB CC(=O)Nc1ncc(-c2ccc(OC(=O)C3(c4ccccc4)CC3)cc2)s1 32915527 GNZLZEMFDGOJEW-UHFFFAOYSA-N 378.453 4.406 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1 33685548 ARAKLWWKIBPQFN-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CCCc1nnc(C[C@@H]2C[C@@H](C(C)C)[C@H](CN3CCC(CO)CC3)C=C2C)o1 35442698 DMVPGXOGNGSCGU-ACRUOGEOSA-N 389.584 4.124 0 40 GIAB biogenic,in-vitro COc1ccc([C@H]2CCCN2C(=O)CCOc2ccc(C)cc2C)cc1OC 40069331 BKWADRFJQXODSF-LJQANCHMSA-N 383.488 4.453 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2cccc(Cl)c2)on1 40087699 MXHQQNUZNZUOIF-UHFFFAOYSA-N 395.846 4.483 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)c(OC)c1 40267898 MALDECPPYSUOAL-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB COC(=O)c1ccc([C@H](C)Sc2nncn2-c2ccc(C)c(Cl)c2)o1 48332354 YLKZUPPIRMNNHR-NSHDSACASA-N 377.853 4.462 0 40 GIAB CCOc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccncc2)c1OC 48368471 LKJANSRCYVDCFW-NRFANRHFSA-N 375.428 4.260 0 40 GIAB COc1cc(Cl)ccc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 51315248 BQHKZLLFRKVDFQ-UHFFFAOYSA-N 379.199 4.409 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4Cl)nc3c2)C1 57326982 LBNQYRZXNYZGON-LBPRGKRZSA-N 384.819 4.064 0 40 GIAB FC(F)(F)CNc1nnc(SCc2cc(Cl)cc3c2OCOC3)s1 57773368 XEGABYZVXNBGMY-UHFFFAOYSA-N 397.831 4.325 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N(Cc1cccnc1)c1ccc(Cl)cc1 58363116 ZDGYTTUCOIHUEH-UHFFFAOYSA-N 394.830 4.409 0 40 GIAB CCOc1ccc(N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1 62580564 LAFJLZWECWANOX-HNNXBMFYSA-N 392.496 4.182 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 69348398 IJMATIJATLLVHT-LJQANCHMSA-N 378.255 4.124 0 40 GIAB CC(C)c1nccn1-c1cccc(C2CCN(C(=O)Cc3ccccc3)CC2)n1 72378433 RSZDGSVZPNWKJQ-UHFFFAOYSA-N 388.515 4.339 0 40 GIAB C[C@H]1Cc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2N1 78404146 RBLFPEDXPWMQPG-INIZCTEOSA-N 378.497 4.111 0 40 GIAB CC(C)(C(=O)NCc1ccnn1CCc1ccccc1)c1ccccc1Cl 79070026 NCELIGOAAVVDBG-UHFFFAOYSA-N 381.907 4.373 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCc3ccccc3)s2)c(C)c1 89614221 QALUDZPULNCUOI-UHFFFAOYSA-N 384.530 4.307 0 40 GIAB CO[C@@](C)(CNC(=O)CCc1ccccc1Br)c1ccccc1F 96123550 ATZVACHTVAHUME-IBGZPJMESA-N 394.284 4.199 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccc(Br)o1 96331084 ZBFJSDAXGLIJPE-UHFFFAOYSA-N 396.306 4.113 0 40 GIAB CC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 101112988 SHEGXKQQQJYNOU-HDPGCNQUSA-N 376.884 4.336 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 121211443 PGHAUUMOPSAETL-UHFFFAOYSA-N 395.506 4.079 0 40 GIAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc(Cl)c1OC(C)C 211543828 DYHBYEMBOGAHMG-QPEQYQDCSA-N 384.841 4.045 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccccc2OCc2ccccc2)cc1 218986427 LUZKVVAWIHFWMU-GOSISDBHSA-N 391.467 4.472 0 40 GIAB CCSc1ccccc1C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219651381 JWQVGWZRPZWLOX-QGZVFWFLSA-N 377.531 4.083 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 222629972 DXWKHTWEFGXONY-QGZVFWFLSA-N 392.474 4.075 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223016070 IZLJSHZKOKPABB-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 223025978 ZNVSHRBJUYNNOQ-UXHICEINSA-N 397.475 4.100 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223284646 XYOQFAJGZMBUFY-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1F 223718966 RQLOHTFZXJDATK-OAQYLSRUSA-N 398.522 4.133 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccccc1C(C)(C)C 223738532 DDCUYCKFXOAXTB-UHFFFAOYSA-N 397.924 4.003 0 40 GIAB CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 224733864 FELNHUUSEYPBNN-UHFFFAOYSA-N 378.650 4.067 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225015462 FCCSYGIWUKABQG-HXUWFJFHSA-N 388.895 4.281 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225057051 XMGLBDGUZJDJCL-HNNXBMFYSA-N 376.865 4.050 0 40 GIAB COc1cccc(CCCNC(=S)Nc2ccc(OC)c3ncccc23)c1 225555361 YVYHFYONIZENHP-UHFFFAOYSA-N 381.501 4.171 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225667443 OWAJRUPLBGOSFC-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225739071 FIIKWNONSBFRGH-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OCC(C)C 225808353 AHAKQVSPKQIDGJ-OPAMFIHVSA-N 391.508 4.432 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C 225808399 AHAKQVSPKQIDGJ-KSFYIVLOSA-N 391.508 4.432 0 40 GIAB CCCOc1ccccc1CCCNS(=O)(=O)c1cc(C)c(OC)cc1C 225851659 YCXLIVDOPZFFRK-UHFFFAOYSA-N 391.533 4.012 0 40 GIAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 242801682 FEINZCSMPPJZOH-UHFFFAOYSA-N 388.533 4.086 0 40 GIAB O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2cccc(Cl)c2)CC1 253448131 GZOYAZDWEACLOJ-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257273355 NGESNLPQHABCHX-HXUWFJFHSA-N 380.419 4.147 0 40 GIAB CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCC[C@@]31C2 257288573 PUURDHZMHQGTKR-CXAIKNRHSA-N 393.531 4.281 0 40 GIAB O=C(N1C[C@H]2CC[C@H](Cc3ccccc3)[C@H]2C1)C1(c2ccccc2)CCOCC1 257335835 YMBJFCBNFMODLA-CQOQZXRMSA-N 389.539 4.462 0 40 GIAB COc1ccc(O[C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)cc1 408706040 UBDAOPCUMLSWQE-CYBMUJFWSA-N 397.899 4.305 0 40 GIAB CS[C@H]1CCC[C@@H](NC(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 512735290 NPSDKRDKVNLVBI-CABCVRRESA-N 386.330 4.410 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3CCC([C@@H](F)c4ccccc4F)CC3)cc21 672664384 BJKRABPKOYJUGC-HXUWFJFHSA-N 399.441 4.066 0 40 GIAB CN(C)c1cccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c1 2037978200 HUZFJRGEJLNJIG-GCJKJVERSA-N 395.522 4.411 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nc2cc(OC)c(OC)cc2cc1C 928278 WTSMUDOHRLZOMP-INIZCTEOSA-N 388.533 4.444 0 40 GIAB Cc1cccc(OCc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)c1 1326378 WMPGUHMGNNGSNH-UHFFFAOYSA-N 389.864 4.096 0 40 GIAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2ccccc21 2312435 USGCOVRFVHTDOD-XMMPIXPASA-N 389.426 4.142 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1 2374651 YMJGFAHDOBWWQL-UHFFFAOYSA-N 379.272 4.159 0 40 GIAB CC1(C)COC(CCCC(=O)c2cccc(I)c2)OC1 2518036 GWKLMGQDHSPQQW-UHFFFAOYSA-N 388.245 4.043 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc3sc4ccccc4n23)c1 2636381 IWDSDTXBZZZBKV-LBPRGKRZSA-N 396.497 4.266 0 40 GIAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(c3ccccc3)CC2)cc1 2650941 NDKDLAJWYMNPDQ-UHFFFAOYSA-N 391.540 4.318 0 40 GIAB Clc1ncn(C23C[C@H]4C[C@H](CC(c5nnc(-c6cccs6)o5)(C4)C2)C3)n1 2803326 MLYQBYCPTXLHSO-CCHVVGMOSA-N 387.896 4.290 0 40 GIAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C2 3135751 QEYUYXDBMGXISD-QFYYESIMSA-N 376.305 4.131 0 40 GIAB O=C(N/C=C/n1cnc2cc(C(F)(F)F)ccc21)c1cc2c(s1)CCC2 3198993 UVIDBCOXMIJDHJ-VOTSOKGWSA-N 377.391 4.464 0 40 GIAB COc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 3256495 OEVGYOQXYJDFSM-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)c1ccccc1 3274609 WCWPZTURJCLXQY-UHFFFAOYSA-N 389.480 4.240 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1nc2ccccc2s1 3316735 XFBSPSWQXQCHFZ-UHFFFAOYSA-N 396.512 4.209 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)NC1=S 3662951 HAXAXPGDLAPYTO-UVTDQMKNSA-N 391.290 4.177 0 40 GIAB COCCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1 4161265 ULNYTGYHIHTXFT-UHFFFAOYSA-N 396.516 4.021 0 40 GIAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(Cl)c(Cl)c1 4167548 NPKAIIVQRGLXNB-UHFFFAOYSA-N 388.210 4.088 0 40 GIAB C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 4556224 ZKDXYHBWZBYTLB-VOIUYBSRSA-N 389.426 4.079 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccncc2)cc1 4624206 YYMRWTRYEZCNOL-JTHBVZDNSA-N 387.439 4.341 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)c1OC 4854332 VEYWKRDTJMOQLS-HXUWFJFHSA-N 395.434 4.282 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3cccc(Cl)c3)CC2)c1 4888660 JIYCHFBPRBTUDB-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB COc1ccc2cc3c(nc2c1)N(NC(=O)c1ccc(Cl)cc1Cl)CC3 5323549 XPZGEKVMDREWBE-UHFFFAOYSA-N 388.254 4.258 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1cccc(Br)c1 5880258 GHPQJUXKPJCMPV-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(C(=O)OC)cc1)C3 6570394 HGBUNVRWXZQWAY-UHFFFAOYSA-N 399.830 4.152 0 40 GIAB O=C(CSc1ncccn1)N1c2ccccc2SC[C@H]1c1ccccc1 6986867 MJYODCVVEJGVDB-KRWDZBQOSA-N 379.510 4.449 0 40 GIAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)cc1 7551359 YKWCKAKIUOKIJM-LLVKDONJSA-N 383.477 4.402 0 40 GIAB COc1ccc(C)cc1CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 7823638 CXNXYUNMGMKFDC-IBGZPJMESA-N 393.270 4.278 0 40 GIAB Cc1ccc(C(=O)[C@@H](OC(=O)Cn2c(C)csc2=O)c2ccc(C)cc2)cc1 7978821 UPHFILLEIIMSDG-NRFANRHFSA-N 395.480 4.002 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc3c(s2)CCCCC3)c1 7987722 GLPWKDWQBSRKLU-UHFFFAOYSA-N 383.922 4.326 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1OC 8104881 DOYXFLHGQOTMBF-AWEZNQCLSA-N 382.485 4.333 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(-n3nccc3C)cc2)c(OC)c1 8156526 HZIUTJJNFNWLEN-OAQYLSRUSA-N 391.471 4.175 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CC[C@@H]2CCCC[C@H]2C1 8160990 SIBBYQXPWHWXJW-ROUUACIJSA-N 387.483 4.038 0 40 GIAB CC(C)c1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1 8394876 SMHDAXFCRHFJSG-UHFFFAOYSA-N 375.472 4.447 0 40 GIAB CCc1ccc([C@@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)C(C)C)cc1 8429799 IZROHGHBOJWGGT-QHCPKHFHSA-N 393.531 4.067 0 40 GIAB Cc1ccc(-c2onc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc23)cc1 9528941 MSNPQHSKGMCWSK-UHFFFAOYSA-N 386.407 4.462 0 40 GIAB CC(=O)c1ccccc1OCCOC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 11493695 ARGOOVBSDRJHFX-UHFFFAOYSA-N 384.819 4.169 0 40 GIAB O=C(Nc1nc2ccc(F)cc2s1)c1cc(-c2ccc3c(c2)OCCO3)on1 11915974 XTNHRPDHSBEGHU-UHFFFAOYSA-N 397.387 4.114 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)Nc1ccccc1N1CCCC1=O 12888139 ALWQSWZKVDGRDX-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccs1 14196609 JHKQZCGKVOCKSF-MRXNPFEDSA-N 389.521 4.128 0 40 GIAB O=C(OCC(=O)N1CCc2sccc2C1)C(c1ccccc1)c1ccccc1 14213236 HXONWQNQRHFLIE-UHFFFAOYSA-N 391.492 4.008 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1Cl 14239260 AMYDUNJFFGIYML-CQSZACIVSA-N 396.874 4.188 0 40 GIAB COc1cc([C@H]2CC(=O)c3c(C)nn(-c4ccccc4)c3C2)cc(OC)c1OC 15106284 BDTVRMWESCRXOX-OAHLLOKOSA-N 392.455 4.119 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)c1 16955818 QWTGZSXZZSLWKB-UHFFFAOYSA-N 390.468 4.483 0 40 GIAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)C3CC3)CC1)N2 19084090 OCURJPSGVCQUDV-GOEBONIOSA-N 398.473 4.117 0 40 GIAB COc1cccc(CNc2ncc(-c3ccc(F)cc3)c(-c3nccn3C)n2)c1 19291710 RTEZYQKUUZBAEL-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB CC[C@H](NC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(C)nn(CC)c1C 19656093 IWXGWZSHBQCEIY-FQEVSTJZSA-N 379.508 4.203 0 40 GIAB CN(C)c1nc2ccccc2cc1CNc1ccc([C@@H]2CCc3nncn3C2)cc1 19699131 HCANTQDIDRAHJE-LJQANCHMSA-N 398.514 4.234 0 40 GIAB Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3n[nH]c4nc(C)ccc34)c2c1 19719048 HRVNEVCJSWBJEE-UHFFFAOYSA-N 394.438 4.437 0 40 GIAB Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H](C)c3cnn(C)c3C)c2c1 19719132 QAVDDWZNGGKHOD-HNNXBMFYSA-N 385.471 4.138 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20038921 BASQBJYDCCTWLR-FQEVSTJZSA-N 386.923 4.463 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 20107353 BLVNABMWXMLPGU-FQEVSTJZSA-N 382.504 4.485 0 40 GIAB O=C(O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(-c3ccccc3)cnn12 20615705 NHLXFMAMBCAYLQ-UHFFFAOYSA-N 381.338 4.363 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)Nc3cc(C(C)(C)C)ccc3O)c(C)n2n1 21006773 NCQABRYEPCUOGY-UHFFFAOYSA-N 380.492 4.229 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccccn1 21893761 BWFRKGXPHPFDQP-OAHLLOKOSA-N 380.275 4.172 0 40 GIAB CN(Cc1ccsc1)C(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23957919 IZVLPYZKLSLZKP-IBGZPJMESA-N 392.524 4.412 0 40 GIAB NC(=O)c1ccc(CN[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 25049310 QYOIICGXWCXMJN-HXUWFJFHSA-N 382.410 4.266 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)N[C@@H]1CCOc2ccccc21 27332381 IPUAEXUSRSLEIT-OAHLLOKOSA-N 398.513 4.014 0 40 GIAB COc1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCCC3)n2)c1 27643246 ZUEBDFIPWGEYSB-UHFFFAOYSA-N 380.427 4.107 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3nc(CN4CCCCC4)cs3)n[nH]2)s1 32795928 NDLXZJXDOFDBPU-UHFFFAOYSA-N 387.534 4.141 0 40 GIAB O=C(c1ccc(SCc2csc(-c3ccccn3)n2)nc1)N1CCCC1 32907214 KUUANWZTCFAMMT-UHFFFAOYSA-N 382.514 4.128 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 36447066 BOELZLLRPCWHHR-CVEARBPZSA-N 385.895 4.018 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)COc1ccc(OC)cc1 38755439 UIHQJXLEJZPADE-KBXCAEBGSA-N 377.868 4.090 0 40 GIAB O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)c1cnn(-c2ccccc2)c1 40089251 PMEFGZFAVHAZRD-OAQYLSRUSA-N 394.906 4.093 0 40 GIAB Cc1sc(NC(=O)[C@@H](C)n2ccnc2)nc1-c1ccc(OC(F)F)cc1 40145233 HIXMWIPDITUFOD-SNVBAGLBSA-N 378.404 4.116 0 40 GIAB Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(C(C)(C)C)c1 42783150 SSJSLZLEMGHMLI-HOCLYGCPSA-N 377.481 4.134 0 40 GIAB COc1cc(Br)c2oc(-c3cncc(Br)c3)nc2c1 45920262 HXHGKIBIGYVNHT-UHFFFAOYSA-N 384.027 4.423 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)NCc1ccnc(-n2ccnc2)c1 48355125 BOWCAKYZBQOJQS-UHFFFAOYSA-N 382.423 4.026 0 40 GIAB C[C@@H](NC(=O)NC1CCN(CC2CCCC2)CC1)c1cccc(OC(F)F)c1 58379197 NSTBVYACOZRMBC-OAHLLOKOSA-N 395.494 4.303 0 40 GIAB Cc1ccc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 59132833 UKDIUKAXNQJESE-UHFFFAOYSA-N 394.462 4.455 0 40 GIAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cc(F)ccc1F 59831854 UFKMYGJUIVDYFA-CYBMUJFWSA-N 398.500 4.388 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(NCC(C)C)nc2)cc1 72213352 CCPMMILOQCBLIA-HXUWFJFHSA-N 387.549 4.374 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCc3ccccc3C2)cc1Cl 72328706 JXQCFENEUJFCKC-UHFFFAOYSA-N 381.863 4.327 0 40 GIAB Clc1ccccc1OCCc1cc([C@@H]2CCN(Cc3cccnc3)C2)n[nH]1 72378125 NFIVVNNHTDIBSQ-QGZVFWFLSA-N 382.895 4.069 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CNCc2ccc(Br)cc2)CC1 89212586 XDSQZLPJMGQUOL-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB Cc1ccc2ccccc2c1CN1CCCc2cc(S(=O)(=O)N(C)C)ccc21 89665990 HZFDMRFXCXRPOR-UHFFFAOYSA-N 394.540 4.351 0 40 GIAB O=C(c1ccccc1Cl)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607539 OXGJMIUDSHTQLA-UHFFFAOYSA-N 384.785 4.437 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)cc(C)c3)n2)cc1 95482433 HTQXRNIESWYSMS-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@H]2CC(NC(=O)c2ccccc2Cl)C3)cc1 100423551 KDHDZXKMUXQSHP-ROUUACIJSA-N 384.907 4.274 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1 100426498 RCGUGAPXAAFGFK-PMACEKPBSA-N 395.478 4.482 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 102674212 BMCBONUGOOPPHO-VBKZILBWSA-N 376.416 4.253 0 40 GIAB CCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1 216791968 LZRIYASPSXMMJY-UHFFFAOYSA-N 393.180 4.276 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219335175 IAMKGFSWWWMUCI-MRXNPFEDSA-N 385.489 4.231 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220270054 CXCBJFBEFQKIHN-CQSZACIVSA-N 394.924 4.004 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCC 224368609 QKWNDNWCDIRZEG-NRFANRHFSA-N 384.495 4.092 0 40 GIAB CCc1ccc(OCCNC(=O)[C@@H](CC)Oc2ccc3c(c2)CCCC3)cc1 225163743 LYFGMLCQVHOVCD-HSZRJFAPSA-N 381.516 4.480 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 225326468 GGJOEQZCEKHFEN-MSOLQXFVSA-N 396.531 4.427 0 40 GIAB O=C(NCCCOC1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225586316 TVWPSMVJSAURPW-UHFFFAOYSA-N 396.934 4.157 0 40 GIAB C[C@@H](O)c1ccc(C2(CNS(=O)(=O)c3ccccc3Cl)CCCC2)s1 225683928 NLYSDSAOBHAOPJ-CYBMUJFWSA-N 399.965 4.245 0 40 GIAB O=C(NC[C@@H](O)c1csc2ccccc12)c1csc(-c2ccccc2)n1 225693596 PTTGBXIRKLFFFC-QGZVFWFLSA-N 380.494 4.488 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)ccc21 225723638 NXXAEUABUZIYKV-UHFFFAOYSA-N 396.921 4.236 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1cccnc1-c1cccs1 225762660 RFBJXWHUBIFSAF-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCC1(c2ccccc2)CCOCC1 225786042 YNZADLKLCVZSNJ-OAQYLSRUSA-N 381.516 4.325 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NN[C@H]2C1 228934930 HKFUEVHXFSMLSS-WCQYABFASA-N 378.316 4.405 0 40 GIAB CC(C)CC(=O)N[C@@H]1C[C@H](c2ccc(Cn3cccn3)cc2)O[C@@H]2CCCC[C@@H]12 257217471 CZCMFJNFDYEOBS-WBADGQHESA-N 395.547 4.483 0 40 GIAB O=C1c2cccn2[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2N1Cc1cccs1 306130390 JETNDUFLAOUMLD-UXHICEINSA-N 397.931 4.285 0 40 GIAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCCOC(C)C)cc1 408675250 GVRSDAYIZFCRDE-UHFFFAOYSA-N 378.472 4.029 0 40 GIAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCC(C)C)cc1 408677697 QUGIGGHOZUOIBG-UHFFFAOYSA-N 378.472 4.350 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(C)C 408679763 KYDUFIRLOBYNNO-UHFFFAOYSA-N 393.574 4.339 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)ccc3C)C(=O)[C@H]2C1 408680984 ISKMFEZFCGQTTD-MJGOQNOKSA-N 388.467 4.401 0 40 GIAB COc1cc(-c2nc3ccccc3s2)cc(I)c1O 409190492 OOZCBQPABKOZPD-UHFFFAOYSA-N 383.210 4.282 0 40 GIAB COc1cc(F)c([C@@H](C)NC(=O)c2ccccc2OC(F)(F)F)cc1OC 539293565 LRTPHJSBDWYALO-SNVBAGLBSA-N 387.329 4.233 0 40 GIAB O=C1[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)N1CCCO[C@@H]1CCCc2ccccc21 554386619 KZYRDDPOIWBIIL-ZIBCJSCZSA-N 382.504 4.066 0 40 GIAB Cc1noc(C(F)F)c1C(=O)N[C@]1(Cc2ccc(Cl)cc2)CCCOC1 622919354 XAZLHNXIAIVEDR-SFHVURJKSA-N 384.810 4.096 0 40 GIAB CN(C(=O)c1cnn2c(-c3cccnc3)ccnc12)[C@@H]1CCC[C@@H]1c1ccccc1 636017633 NWXHYCIOGLUKEN-DENIHFKCSA-N 397.482 4.200 0 40 GIAB COc1cc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)cc(OC)c1 691561 WNGVQYOMXAFQHO-UHFFFAOYSA-N 397.500 4.417 0 40 GIAB CCOC(=O)c1cnc2c(OC)cccc2c1Nc1cc(C(=O)O)ccc1C 953665 MCZGQKWKABIYPM-UHFFFAOYSA-N 380.400 4.170 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)n2)cc1 1362693 BBGVOQGSYYDXPE-GOSISDBHSA-N 377.444 4.073 0 40 GIAB CCCCc1ccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1 2244906 QIFQOTQDRGWESF-UHFFFAOYSA-N 387.483 4.038 0 40 GIAB CCn1c2ccccc2c2cc(/C=C(/Sc3nnc(C)[nH]3)C(=O)O)ccc21 2397871 QJWUADIYURQZNN-WOJGMQOQSA-N 378.457 4.459 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(NC[C@H]4CCCO4)c23)CO1 2433324 ISSXYCDZCOYLAZ-ADLMAVQZSA-N 379.551 4.246 0 40 GIAB O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 2582957 FJHKPJUMDNWUJA-UHFFFAOYSA-N 375.380 4.451 0 40 GIAB CCc1cccc(CC)c1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 2644421 GZFSIDIXDLAGQZ-UHFFFAOYSA-N 386.801 4.284 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)N2CCC(C)CC2)s1 3280426 HANMYTWJUJHLTA-UHFFFAOYSA-N 392.550 4.031 0 40 GIAB CCc1ccc(-n2c(SCC(=O)c3ccco3)nnc2-c2ccncc2)cc1 3442123 DTYPLDLYFGVASP-UHFFFAOYSA-N 390.468 4.460 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)c2cc(C)cc(C)c2)CSC3)cc1 4077189 QNCFOANPZDFMAP-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 4132847 OWQKBZOZUCWAQB-UHFFFAOYSA-N 397.544 4.415 0 40 GIAB CCOC(=O)c1ccc(N[C@@H]2SC(=O)N(c3ccc(CC)cc3)C2=O)cc1 4514037 TZPWAFRIYAEOJV-QGZVFWFLSA-N 384.457 4.064 0 40 GIAB Cc1ccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc2c1C 4585348 RQKQTVZKQBVRCU-SOFGYWHQSA-N 383.542 4.337 0 40 GIAB COc1ccc(CC(=O)Nc2c(-c3ccc(F)cc3)nc3ccccn23)cc1 4790737 UDEQCVWRBJQCLC-UHFFFAOYSA-N 375.403 4.330 0 40 GIAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CCCC1 5102511 YHRGPXUPJSKRSJ-INIZCTEOSA-N 384.549 4.418 0 40 GIAB Cc1ccc(OCCCCn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 5183183 RQBFUOZOCCMIMF-OAHLLOKOSA-N 383.517 4.145 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)c(C)c1 5222931 JEGRJBABUMSGIY-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 5735394 RGXIILWWHSDCMN-UHFFFAOYSA-N 380.517 4.251 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C(c1ccccc1)c1ccccc1 5936299 MQPJTFBAGDWJIW-SFHVURJKSA-N 385.463 4.340 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 6238398 CKYDYXOIXIBTGC-UHFFFAOYSA-N 382.272 4.079 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1cccs1 6460968 XSYZGEQRFNFGBY-OAHLLOKOSA-N 380.469 4.257 0 40 GIAB CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccc(OC)cc1 6463828 PQTHCSOAHUDKDR-UHFFFAOYSA-N 381.457 4.184 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1cccc(Cl)c1 6544237 KMXOIYMWYBGGGG-CYBMUJFWSA-N 387.892 4.283 0 40 GIAB CCCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)C(C(=O)OC)=C1C 6654685 GJWFXQIDTYGBHD-QNGOZBTKSA-N 391.467 4.348 0 40 GIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2)cs1 6681754 ZATNSYRPSRCIFH-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB O=c1[nH]c(-c2cc(Br)ccc2O)nc2sc3c(c12)CCCCC3 6813483 XDMVHMRHEWXRLZ-UHFFFAOYSA-N 391.290 4.389 0 40 GIAB O=C1c2ccccc2N[C@H](c2cc(Cl)c3c(c2)OCCO3)N1Cc1ccco1 7113075 ORVDSIAKOHKRQR-FQEVSTJZSA-N 396.830 4.471 0 40 GIAB C[C@H](C(=O)NCCc1cccs1)N1CCC(c2nc3ccccc3s2)CC1 7917228 HHQGPGALWBJPEY-OAHLLOKOSA-N 399.585 4.285 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 7927199 NSSWHZUJRUWERT-INIZCTEOSA-N 378.925 4.330 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(F)cc1F 8202090 UPCSSBOBCMAPQM-UHFFFAOYSA-N 387.455 4.393 0 40 GIAB Cc1ccccc1-n1nnnc1SCc1cc(Cl)c2c(c1)OCCCO2 8313074 MPJNBDZADYXSCZ-UHFFFAOYSA-N 388.880 4.078 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C(C)C)no2)c1C 8324812 JIXRKGYHQJWZBA-UHFFFAOYSA-N 381.432 4.013 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1 8429395 MIZQPEZYOJFVEB-UHFFFAOYSA-N 388.467 4.355 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(N2CCC(C)CC2)n1C1CC1 8728909 QKRHHEIVWHYHLJ-UHFFFAOYSA-N 399.564 4.197 0 40 GIAB O=C(Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1)C1(c2ccccc2)CC1 8783096 POEYYPGGRYJBFZ-UHFFFAOYSA-N 395.462 4.115 0 40 GIAB O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 9184056 CTIOAEATJXXMCZ-GDBMZVCRSA-N 390.365 4.066 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)cc(C)c1 9646307 FLIBGRCEFVEQNE-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB CCc1cc2c(CSc3nncn3-c3ccccc3C)cc(=O)oc2cc1O 10245075 CUKUAXKSEZNCBZ-UHFFFAOYSA-N 393.468 4.242 0 40 GIAB CCS(=O)(=O)N1CCc2cc(C(=O)c3cc4cc(Cl)ccc4o3)ccc21 11164058 DYSVRUCVEYJSKA-UHFFFAOYSA-N 389.860 4.029 0 40 GIAB CCN(Cc1cccs1)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11550431 XAQQCZQHWAEOSQ-UHFFFAOYSA-N 383.473 4.325 0 40 GIAB Cc1ccccc1[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1 12148517 NNROMTHHIAQROV-HSZRJFAPSA-N 385.467 4.036 0 40 GIAB Cc1cc(C(=O)N[C@@H](c2ccccc2)c2ccnn2C)c2cccc(Cl)c2n1 12194176 RUQHTBRWRHLRAJ-FQEVSTJZSA-N 390.874 4.450 0 40 GIAB CCC(=O)N1CCC(c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)CC1 12241434 CEVXGLQHAXIYND-UHFFFAOYSA-N 382.430 4.162 0 40 GIAB COc1ccc(CNC(=O)c2sc(-c3ccccc3F)nc2C)cc1OC 12406535 FHACKPQMIOCMCE-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C1CC1 12604830 JBGGTPLUBORKFH-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB C[C@@H]1c2cccn2CCN1CC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 12746121 ULFFOMCLPYHZCT-OAHLLOKOSA-N 383.879 4.095 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3c2C1 12909574 HLMUDJRUALZLIG-AWEZNQCLSA-N 393.462 4.143 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2csc(-c3cccs3)n2)CC1 12929139 GFRSNQVXUQQZAL-UHFFFAOYSA-N 399.541 4.428 0 40 GIAB Cc1ccc(F)cc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12971354 OUEMEWJQQFODHE-SXYIGIQMSA-N 384.495 4.280 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1ccccn1 13006637 VXOAEZMHWYBAGV-UHFFFAOYSA-N 375.306 4.198 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1Cl 13042025 PISNVYKVFSUOAG-UHFFFAOYSA-N 378.803 4.226 0 40 GIAB COC(=O)C1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1 13673111 QCZNJSXWBUUQSU-XDJHFCHBSA-N 383.875 4.292 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@@H](C)c3cccs3)cs2)cc1OC 14602766 UEYCRWWVXKGWRA-LBPRGKRZSA-N 388.514 4.309 0 40 GIAB O=C(NCCn1nc(-c2nccs2)cc1-c1cccs1)c1ccccc1F 19347768 HEAONAPIYYXMRF-UHFFFAOYSA-N 398.488 4.304 0 40 GIAB CN1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CCCc1ccccn1 19590179 FBWQVJNQFLMFGG-VDKIKQQVSA-N 391.559 4.273 0 40 GIAB CCN(C(=O)c1cc2cc(OC)ccc2o1)[C@H]1CN(C(C)=O)C2(CCCCC2)C1 19704190 ZWUUOADTYWQKEZ-GOSISDBHSA-N 398.503 4.227 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)oc2C)c1 22476136 SQLVMYQNNVTMEY-UHFFFAOYSA-N 391.471 4.313 0 40 GIAB c1ccc(-c2nc(NCc3cccnc3-n3cccn3)nc3ccccc23)cc1 24660822 KVUWDIPAOAHNCW-UHFFFAOYSA-N 378.439 4.490 0 40 GIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NOCc3ccccc3)c(C)c12 25039313 JVLOIHOYZPIRFD-UHFFFAOYSA-N 379.441 4.430 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc(-c2ccccc2)on1 25276553 SGDSYAFWMQAYGT-UHFFFAOYSA-N 378.388 4.037 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 25613760 JFICHOWCECEJMB-QGZVFWFLSA-N 394.496 4.321 0 40 GIAB O=S(=O)(Nc1ccc(Br)c2cccnc12)c1ccc(Cl)cc1 27930343 FUSPEZXIVWQVHB-UHFFFAOYSA-N 397.681 4.452 0 40 GIAB Cc1ccc(CN(C(=O)c2cc(=O)c3cc(F)ccc3o2)c2ccccn2)cc1 27989079 VYXBQNIPSUSZEG-UHFFFAOYSA-N 388.398 4.483 0 40 GIAB O=C(NCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccc(Cl)cc1 28629414 ZNWIGOBCTUGCGU-UYRXBGFRSA-N 396.899 4.489 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1 32579424 VOEDYDXSFZQMGS-AWEZNQCLSA-N 399.495 4.255 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 32855695 HDIGNECYBVXLDV-UHFFFAOYSA-N 389.473 4.318 0 40 GIAB CC1CCN([C@H](CNc2ccc(C(=O)N3CCCC3)cn2)c2cccs2)CC1 32908980 PBSXKEWSTDMLTC-LJQANCHMSA-N 398.576 4.264 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)OCCO2 32913931 MRPJAXVOZMVRLI-UHFFFAOYSA-N 384.432 4.205 0 40 GIAB COc1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)c(OC)c1 35314151 INMJDAYREUPORX-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB CC(C)(C)c1cc(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)on1 36393589 JTWCDXVRXWYWAC-IBGZPJMESA-N 387.480 4.490 0 40 GIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC[C@H]3CCCO3)o2)c1 39844030 AHJRZTJCBQSKSI-QGZVFWFLSA-N 398.484 4.074 0 40 GIAB C[C@@H]1CCCN(C(=O)Nc2ccc(Br)cc2Br)C1 40098105 BLDRDDBWHCSTRS-SECBINFHSA-N 376.092 4.475 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC1(N(C)C)CCCC1 40121153 FFFZVTZYSXXVGX-UHFFFAOYSA-N 379.863 4.047 0 40 GIAB CC(C)Oc1ccc(NC(=O)c2ccc(I)cc2)cc1 42270704 QMGCKNOBTYKNCD-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB COC(=O)C[C@@H](NC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1 48276120 SFONVDUWYCQOJQ-OAHLLOKOSA-N 388.493 4.012 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccc(OC)cc1)NC2 55028124 UGUYYNKNGIVOOY-QHCPKHFHSA-N 378.472 4.476 0 40 GIAB COc1ccc(F)cc1[C@H](C)N[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 56183912 OCDQSHAZTSBSPS-WDEREUQCSA-N 375.469 4.161 0 40 GIAB COc1ccc(O[C@H](C)C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1 57130380 BTGAXBLMDAFNEI-CYBMUJFWSA-N 384.863 4.182 0 40 GIAB Cc1cccc(N(C)C(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)c1 57486581 ZXTKWPGAEQGTQT-UHFFFAOYSA-N 390.418 4.316 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)N(C)C)sc2c1CCCC2 57945290 KRVURIFLJGLFCY-SFHVURJKSA-N 386.517 4.045 0 40 GIAB O=C(NCc1ccc(F)cc1)N(CCCO)Cc1ccc(Cl)c(Cl)c1 58078514 ZLUJDQSCQVHFHW-UHFFFAOYSA-N 385.266 4.227 0 40 GIAB O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccc(OCc2ccccc2)cc1 58226742 LQIKLAKXFVIAJS-UHFFFAOYSA-N 397.434 4.268 0 40 GIAB CCCn1c(C)cc(-c2csc(NC(=O)COCC(F)(F)F)n2)c1C 60613504 CJDNHXZABSPCKB-UHFFFAOYSA-N 375.416 4.156 0 40 GIAB CCOC(=O)N(C)c1ccc(NC(=O)Cc2cc(-c3ccccc3)on2)cc1 72289286 HWNYXMBTXIEONK-UHFFFAOYSA-N 379.416 4.116 0 40 GIAB COc1cccc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)CCOc2ccccc2)c1 72380401 RGHCKYGSOJWSIT-NRFANRHFSA-N 391.471 4.218 0 40 GIAB CC(C)c1n[nH]c(-c2nn3c(-c4ccsc4)nnc3s2)c1Br 72401654 NJAOAVTULMLVNM-UHFFFAOYSA-N 395.311 4.190 0 40 GIAB O=C(N=c1[nH]c2ccccc2[nH]1)c1sc(-n2cccc2)nc1-c1ccccc1 72402203 JSTSSJDHAOCEIK-UHFFFAOYSA-N 385.452 4.151 0 40 GIAB O=C(c1ccc(Cl)cc1)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCC2 84392557 OAMRYYQVDGMQFA-AWEZNQCLSA-N 375.877 4.239 0 40 GIAB COCCn1ccc2ccc(C(=O)Nc3cccc4c3ccn4CCOC)cc21 85876125 VJRZKGMCSRSPDA-UHFFFAOYSA-N 391.471 4.141 0 40 GIAB biogenic CC[C@@H](C)c1ccc(NC(=O)COC(=O)C(C)(C)[C@H](O)c2cccc(O)c2)cc1 95443951 JKRHBRRNPGBZLG-QVKFZJNVSA-N 399.487 4.147 0 40 GIAB O=C(Nc1ccc(Cl)cn1)c1ccccc1NC(=O)[C@@H]1COc2ccccc21 95959134 NMAPTBRQGKVVEX-MRXNPFEDSA-N 393.830 4.102 0 40 GIAB Cc1nc(-c2noc3ccc(C(=O)NCc4ccc(F)cc4F)cc23)cs1 96037856 PASIGMLAKZFEOC-UHFFFAOYSA-N 385.395 4.468 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102619298 WQBGYEHHLWDJIU-BQUFFADESA-N 377.838 4.195 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219034527 JGPWKIKFJDSAPA-INIZCTEOSA-N 387.439 4.316 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222747940 YJIRLCPMFCJRJU-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCCc1ccccc1 222830353 SFRKEVNBASHHNE-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 223069443 PPXRONSWEHAZCE-RTWAWAEBSA-N 393.512 4.351 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223706672 KIZVARQNBDRTEY-AVRDEDQJSA-N 398.522 4.480 0 40 GIAB Cc1cc(C)cc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 224082304 NXKNGHFHCZJCGE-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224196068 YFRBNTBAJRWPQB-NRFANRHFSA-N 394.559 4.344 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)c1 224379848 GBLLSRQDQKRHQL-FQEVSTJZSA-N 381.516 4.244 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C)c1 224481549 ZQXKURDEEINTBV-UHFFFAOYSA-N 397.496 4.453 0 40 GIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=S)Nc1ccc(F)cc1 225461336 NSWVHAZVWPOVTF-UHFFFAOYSA-N 376.844 4.358 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 225607523 NMCJTBWFSJBVEZ-MRXNPFEDSA-N 380.488 4.110 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225612111 FLFCESIKEJIDHC-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225619218 UCDAVFNCUVZIEA-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(Br)c(C)c1 409180442 SUAITEBRSMUFOJ-UHFFFAOYSA-N 393.306 4.447 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)cc1 1615121113 MMDWLDUPSSZMGM-DEOSSOPVSA-N 396.506 4.427 0 40 GIAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)c(Cl)c1 2335353 BWUVVKKOPSRPPI-UHFFFAOYSA-N 385.855 4.161 0 40 GIAB COc1cccc(-n2ccnc2S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1 11199032 VDIUIMNSJXXYJD-HOTGVXAUSA-N 393.512 4.339 0 40 GIAB CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 4132564 BYWFYWNKPXIAFR-UHFFFAOYSA-N 397.519 4.126 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@H]1CCCCC1=O 6469857 JTCDZMIDXWIVMR-HNNXBMFYSA-N 381.259 4.215 0 40 GIAB CCCCCn1nc(C(=O)Oc2ccc(C(=O)CC)cc2)c2ccccc2c1=O 7264768 LQUATNRAKZWVDR-UHFFFAOYSA-N 392.455 4.399 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)cc1Cl 20735036 SCMLGUJMTSSDJY-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N3CCC3)nc2-c2ccc(C)cc2)cc1 36834965 UCBMDHXGXCDFKT-UHFFFAOYSA-N 390.512 4.147 0 40 GIAB CSc1ccc(CN(C)C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1 36874536 FKGKDNKMHACTMV-OAQYLSRUSA-N 380.513 4.331 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@H](c2cccs2)CC3=O)nc2ccccc12 10157477 SKVFPLKTEMWGDA-ZDUSSCGKSA-N 387.468 4.446 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10335332 HAYYFTPAGAKUCN-UHFFFAOYSA-N 393.531 4.407 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)c(OC)c1 32836808 AURXDCFNFSAYFX-LJQANCHMSA-N 378.428 4.336 0 40 GIAB CS(=O)(=O)Nc1cc(NC(=O)c2ccccc2Cc2ccccc2)ccc1F 32908030 YVSQGCDJFIWPEZ-UHFFFAOYSA-N 398.459 4.040 0 40 GIAB CSc1ncc(C(=O)N(C)CCOc2ccc(C)cc2)n1-c1ccccc1 29707085 IYVBFPITYPNKEH-UHFFFAOYSA-N 381.501 4.054 0 40 GIAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCc1ccco1 2645713 JEJIZZOTJVYSOS-UHFFFAOYSA-N 397.934 4.318 0 40 GIAB COc1cccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 623778 QEPPVLPCYKAPOY-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1O 106782080 FIKQLAXLULUCKR-UYRXBGFRSA-N 399.468 4.215 0 40 GIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCc3ccc(Cl)cc3)n2)n1 2725775 INWOTZMSUCWWPT-UHFFFAOYSA-N 375.259 4.121 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)[C@@H]1COc2ccccc2O1 818343 MNABKBRCURVKCN-KRWDZBQOSA-N 386.860 4.166 0 40 GIAB CCCCCCOc1ccc(C(=O)N[C@@H](C)COCC(F)(F)F)cc1OC 57993471 NLZSVRNUVONBRD-AWEZNQCLSA-N 391.430 4.352 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](c2nnc3ccccn23)C1 12409184 GKSWRKXYWZRZAI-LBPRGKRZSA-N 375.259 4.056 0 40 GIAB COC(CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)OC 1447527 RDZZRJGNPQVZDZ-UHFFFAOYSA-N 392.434 4.257 0 40 GIAB C[C@@H]1CN(CC(=O)N[C@H](C)c2cccc3ccccc23)c2ccccc2NC1=O 107065943 SDYVOGUVGORODM-IAGOWNOFSA-N 387.483 4.112 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)C1 57363808 XUZAVXSOUQMXBC-JJQAOPODSA-N 395.543 4.326 0 40 GIAB Cc1nn2c(nc(NCCc3cn4c(n3)CCCC4)c3ccccc32)c1Cl 12520612 GVBMFOGBIRQDFR-UHFFFAOYSA-N 380.883 4.032 0 40 GIAB COc1ccccc1NC(=O)C1CCN(Cc2cnc(C(C)(C)C)s2)CC1 91918831 KDVCUMQMNSJCIL-UHFFFAOYSA-N 387.549 4.300 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1)O[C@H](C)C2 12563377 FDBSNAFNTYBLFY-ZIAGYGMSSA-N 382.460 4.050 0 40 GIAB O=C(CNc1ccc(F)c(Cl)c1)N1N=C(c2ccco2)C[C@H]1c1ccco1 58369806 PSIPLZOEJZPHSS-INIZCTEOSA-N 387.798 4.455 0 40 GIAB CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)c1 409374126 XSBZOIKWQACQCJ-JFJDKTSWSA-N 383.447 4.284 0 40 GIAB CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC4 2280051 OMVHDGFJNWPCDP-UHFFFAOYSA-N 382.514 4.004 0 40 GIAB CCCSc1nc(NC[C@H](C)O)c2c3c(sc2n1)CO[C@](C)(CC)C3 2220566 UEKUOTBUUGJRAZ-BBATYDOGSA-N 381.567 4.228 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3c(C)cccc3C)n2)cc1 28287393 FDSWEBDGRWSNPJ-UHFFFAOYSA-N 383.473 4.238 0 40 GIAB CC(C)[C@@H](NC(=O)c1cnc2c(cnn2C(C)C)c1)c1nc2ccccc2[nH]1 12629073 FZYOPQDHLQSOEG-GOSISDBHSA-N 376.464 4.016 0 40 GIAB Cc1ccccc1CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12753390 GAEYTUHZFYXPFS-UHFFFAOYSA-N 398.812 4.307 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1 12728115 UXEJDFZRLVUXJL-GOSISDBHSA-N 387.892 4.004 0 40 GIAB C[C@H]1Sc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC1=O 3415806 PTEJIIDJBLMGKL-SNVBAGLBSA-N 395.311 4.399 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1ccccc1 7717744 TVMIOXVAXCQRLA-UHFFFAOYSA-N 383.444 4.295 0 40 GIAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)CC1 12980863 MHFZJHFTYWTCBC-CQSZACIVSA-N 390.578 4.004 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 3553544 GACDMHPFEBTQGR-MRXNPFEDSA-N 388.533 4.483 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 13018752 GQUXQMHFDKYDHC-UHFFFAOYSA-N 396.418 4.342 0 40 GIAB CC(C)CCNc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 13059479 PLPFRSKVXBAISW-UHFFFAOYSA-N 379.551 4.053 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1 13131978 ZKLQIEODAMLDSR-HOTGVXAUSA-N 390.274 4.322 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 7971000 BIHNLPIFJNNRDG-ZDUSSCGKSA-N 396.796 4.346 0 40 GIAB O=C1S[C@@H](Nc2ccc(Br)cc2)C(=O)N1Cc1ccccc1 4139263 XNOOQEPUSMEMRP-CQSZACIVSA-N 377.263 4.083 0 40 GIAB C[C@H](NC(=O)CSc1nnc2n1CCCCC2)c1ccc2ccccc2c1 8039809 IQSQPGMTNHDUCR-HNNXBMFYSA-N 380.517 4.127 0 40 GIAB O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3s2)c2ccccc2N1 6229647 PCKKSQJQTDXVGW-UHFFFAOYSA-N 389.889 4.027 0 40 GIAB Cc1cc(C)nc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c1 6275804 UNACYTBVBTYJRB-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)C(Cl)(Cl)Cl 4503103 DEFGTSZLKQPUDI-UHFFFAOYSA-N 390.057 4.383 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1 4590351 HQLNKZDIVDXEFU-UHFFFAOYSA-N 393.440 4.126 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1 14245518 KSNFWHYAXTVHMC-UHFFFAOYSA-N 390.439 4.246 0 40 GIAB CC(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 4703229 XBINTVFVGUIULM-UHFFFAOYSA-N 390.274 4.469 0 40 GIAB CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cccc(F)c2F)CC(=O)N1 6820079 FVEHIGPVIVYWSP-INIZCTEOSA-N 377.431 4.498 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccc(N3CCCC3)cc2)c1 6820339 HKYDMCZNNILXBU-UHFFFAOYSA-N 375.266 4.310 0 40 GIAB Brc1cc2c(cc1CSc1ncnc3ccccc13)OCO2 6848906 CWLGIFAPJWKVCW-UHFFFAOYSA-N 375.247 4.413 0 40 GIAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 8924558 DYFOYBCAFCJDOC-NWDGAFQWSA-N 383.341 4.267 0 40 GIAB Clc1cccc(OCCN2CCN(CCOc3cccc(Cl)c3)CC2)c1 19371037 HTESIOSNBHFBPG-UHFFFAOYSA-N 395.330 4.069 0 40 GIAB CC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1nnc2sc3ccccc3n12 9157281 HTXOQUCNDYIPNY-GFCCVEGCSA-N 396.497 4.266 0 40 GIAB CCCCOc1cc(S(=O)(=O)NC2CCCCC2)ccc1Br 19942743 CHULQLCGCZJUFA-UHFFFAOYSA-N 390.343 4.239 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccccc1SC[C@@H]1CCCO1 9377299 YVEQSRMZQLDARL-KRWDZBQOSA-N 395.528 4.128 0 40 GIAB Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1ccc(Oc2cccnc2)cc1 63303999 PZXYHLAGHZFJPN-UHFFFAOYSA-N 376.412 4.103 0 40 GIAB CN(Cc1ccccc1)c1c(C(=O)N2CCSCC2)cnc2ccc(F)cc12 72328405 RHPDNEBPTGWTBV-UHFFFAOYSA-N 395.503 4.199 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c1 409102325 RYAQEXIDGVVNQT-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3ccn(C(C)C)n3)n2)cc1 95958931 KHNROKFHQRGOIV-CYBMUJFWSA-N 397.504 4.037 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NCc4ccccc4CN(C)C)cc3c2C1 9916958 BEOGDAAHWXTJFG-MRXNPFEDSA-N 375.516 4.284 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc4ccccc34)c2C)n1 29009104 UXWYZWAUAQGSDT-UHFFFAOYSA-N 385.471 4.230 0 40 GIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(C)(C)C)cc3n2)cc1 408628378 SCPHFRUBVVCKGC-UHFFFAOYSA-N 395.532 4.150 0 40 GIAB CC(C)Cc1cc(-c2nn3c(CSCCc4ccccc4)nnc3s2)n[nH]1 1501039864 BRVSVKMZTSLQBZ-UHFFFAOYSA-N 398.561 4.250 0 40 GIAB Cc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)c1 33067838 OQFQXHKDBRUOGI-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1 44873181 ZYLABMQCSSRJEG-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB COc1ccc(-c2oc3ccc(OC)cc3c2C(=O)NC[C@H]2CCCO2)cc1 15880450 OQRJCGQHQMMPGV-QGZVFWFLSA-N 381.428 4.026 0 40 GIAB biogenic O=c1c2cnc3c(-c4ccccc4)cnn3c2ccn1Cc1ccc(Cl)cc1 40387668 MEVDKQNANRIOJQ-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccccc2F)CC1 225523484 NIOOBXOVOZERRN-HSZRJFAPSA-N 396.506 4.211 0 40 GIAB CCSc1nnc(NC(=O)[C@H](CC)Oc2ccc3c(c2)CCCC3)s1 223518081 GIBGHPQYXQBLTK-HNNXBMFYSA-N 377.535 4.325 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(N)cc2Br)cc(C)c1Cl 227147980 FLYMAQYVHQDMJS-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N(C)[C@H]1CCCc2ccccc21 40103794 SHYFGPPZOKWJFI-QHCPKHFHSA-N 392.547 4.288 0 40 GIAB O=C(CCCNC(=O)c1ccc(-n2cccc2)cc1)Nc1cccc2cccnc12 49030653 ACZSSDWYQSVWHG-UHFFFAOYSA-N 398.466 4.174 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 222413302 ZNDRYUGUYADUIX-OAQYLSRUSA-N 398.572 4.419 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCN(c2ccccc2O)CC1 40103603 XICOLQKXJTWVPG-UHFFFAOYSA-N 385.467 4.318 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCSc2ccc(Cl)cc21)c1cccs1 48368487 WAPLCIZIBXWVHR-ZDUSSCGKSA-N 380.922 4.108 0 40 GIAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(F)cc2)n1 225950999 LFNSHYCYAUACPT-LBPRGKRZSA-N 393.919 4.135 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 148604983 DQHQCGCVOFALJP-QGZVFWFLSA-N 393.487 4.056 0 40 GIAB O=C(CCCc1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607552 NLOXIVIFGACZEZ-UHFFFAOYSA-N 392.421 4.493 0 40 GIAB CC(C)[C@H](C)NC(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96154557 SXHYYOOHPBADPJ-ZDUSSCGKSA-N 384.505 4.326 0 40 GIAB O=C(COc1cccc(F)c1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257245881 IRMIZONALJXAHJ-HXUWFJFHSA-N 398.409 4.286 0 40 GIAB CC(C)n1ncc2c1[C@H](NCc1c(Cl)cccc1N1CCOCC1)CCC2 585085933 YIQMPQDTXSZDQH-LJQANCHMSA-N 388.943 4.121 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CC[C@H](C2CCC2)C1 665678346 QRVIADIKAGOSQS-INIZCTEOSA-N 378.501 4.258 0 40 GIAB Cc1ccc(N2C(=O)N[C@](C)(CCF)C2=O)cc1OCc1cccc(Cl)c1 849234692 PMXFHDCFORIEOJ-HXUWFJFHSA-N 390.842 4.402 0 40 GIAB O=C(Cc1ccsc1)N[C@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1 72396976 ZLJUSMWPVFDDMY-SFHVURJKSA-N 385.920 4.383 0 40 GIAB FC(F)(F)c1nc2cc(Br)cc(I)c2o1 169805327 CRCNTBSMGYGZAL-UHFFFAOYSA-N 391.912 4.214 0 40 GIAB CC(C)c1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cn1 1615152640 BNVZCFOBGBGCBI-UZLBHIALSA-N 396.510 4.259 0 40 GIAB O=C(NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccc1Br 4398986 GLMCDAQNMFUABE-AYHJJNSGSA-N 399.332 4.375 0 40 GIAB O=C(CCCSc1ccc(Cl)cc1)OCc1nc2ccsc2c(=O)[nH]1 5172817 GYEKEFXBVRHDGZ-UHFFFAOYSA-N 394.905 4.254 0 40 GIAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1cccc2ccccc12 5688950 HQUXGPNZRJUREA-UHFFFAOYSA-N 395.890 4.380 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2c(F)cccc2Cl)NC(=O)N1 5838655 IEQSHCDRWRLWBP-GOSISDBHSA-N 387.842 4.363 0 40 GIAB COc1ccc(CN2CCC[C@@H]3CN(C(=O)c4cccc(F)c4)C[C@@H]32)c(C)c1C 12734509 DVNFXTUUSJQSOK-IRLDBZIGSA-N 396.506 4.188 0 40 GIAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1 14126501 ZEGAQNNQESWPAO-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CSc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1 14155909 BMHXNXIMXYEHTH-UHFFFAOYSA-N 387.979 4.274 0 40 GIAB CC(C)c1ncc(CN2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)cn1 19454128 MDDMBSVIYUAJQG-UHFFFAOYSA-N 394.563 4.238 0 40 GIAB Cc1cc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)c2c(C)nn(C)c2n1 19662756 SRSZOKHFAPSXNQ-UHFFFAOYSA-N 376.464 4.011 0 40 GIAB CCN1CCC[C@@](O)(c2nc(C)c(CCOc3ccccc3Cl)s2)CC1 19705430 VFZOQWFUBHQZDM-FQEVSTJZSA-N 394.968 4.420 0 40 GIAB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1occc1C 6356071 RZCIUNRILQTENC-KKBVUKDESA-N 388.265 4.456 0 40 GIAB Cc1ccccc1COc1c(Cl)cc(/C=C/C(N)=O)cc1Br 226340779 CTYUOQPCGVRGAG-VOTSOKGWSA-N 380.669 4.488 0 40 GIAB CCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19527664 WTZAEKWLQGQPCB-HSZRJFAPSA-N 399.538 4.272 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(Nc3ccccc3C)s2)cc1 3465558 ILXCFMHUJDTXGF-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB Cc1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1ccc(F)cc1 4882584 HEZGAIPWIZQMQX-UHFFFAOYSA-N 394.471 4.077 0 40 GIAB COCCCNC(=O)CSc1[nH]c(-c2ccc(F)cc2)nc1-c1ccccc1 6729224 XELPSCNBYUWFAO-UHFFFAOYSA-N 399.491 4.128 0 40 GIAB Cc1nc2cc(NC(=O)[C@@H](C)n3nc(-c4ccccc4)ccc3=O)ccc2s1 44213838 RKUXOKPKGMHIDP-CYBMUJFWSA-N 390.468 4.028 0 40 GIAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2ccc(Cl)cc2)s1)C1CC1 24105919 OZVGTDANOYKKJU-JTQLQIEISA-N 395.937 4.460 0 40 GIAB COc1cccc([C@H](CNC(=O)c2ccc(SC(F)F)cc2)N(C)C)c1 40047270 QLUZLUBRCVCMKY-KRWDZBQOSA-N 380.460 4.043 0 40 GIAB Cc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c(C)c1 30955109 ZVROVCXBIJUAJT-UHFFFAOYSA-N 390.487 4.204 0 40 GIAB CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(=O)CC)c1ccccc1-2 684583 QLBWSFDFXYAIPF-GOSISDBHSA-N 382.445 4.078 0 40 GIAB Fc1cc(F)c([C@H]2SCCN2C(=S)NCCc2ccccc2)c(F)c1 716950 DUMIKGQXEOKGCD-QGZVFWFLSA-N 382.476 4.269 0 40 GIAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2OC)sc(C)c1C 936282 SCEJUFAYVALPIN-CSKARUKUSA-N 389.473 4.211 0 40 GIAB Cc1ccccc1N1CCN(c2ncnc3sc4c(c23)C[C@H](C)CC4)CC1 1467923 PHJXYJIKKOUCDV-OAHLLOKOSA-N 378.545 4.451 0 40 GIAB O=C(COC(=O)c1ccc(Br)cc1)Nc1cccc2ccccc12 1948924 QUQDTLCVHFBVFM-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)NCc2ccccc2)cc1 2069815 PETSGVVXJLQARU-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB COc1ccc(CNc2ncnc3c2[nH]c2ccc(Br)cc23)cc1 2367308 KISFHKNVIHUHMO-UHFFFAOYSA-N 383.249 4.494 0 40 GIAB CCOc1ccc(-c2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1 2433017 CZVKYLIOECZPNG-UHFFFAOYSA-N 380.473 4.256 0 40 GIAB C[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCCC[C@@H]3C)sc2C1 2448105 KIDMRSCREYPPAI-RYUDHWBXSA-N 383.608 4.099 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)SC2=N1 2463306 HOAZQRJUMCYBQN-WBMJQRKESA-N 392.908 4.188 0 40 GIAB Cc1c(Cl)cnc(NC(=O)CSc2nc3ccccc3n2C)c1Cl 2654945 UTBRYJGUWMELSI-UHFFFAOYSA-N 381.288 4.314 0 40 GIAB CC[C@@H](C)Sc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1 2706153 KIWROZKOJUWFBT-GFCCVEGCSA-N 375.498 4.379 0 40 GIAB COC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1 3148980 YKEGEBLCFNHADF-UHFFFAOYSA-N 383.256 4.277 0 40 GIAB O=C(Nc1nc2ccccc2s1)C1(S(=O)(=O)c2ccccc2)CCCC1 3203567 WCARKKFVFARSGY-UHFFFAOYSA-N 386.498 4.022 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1 3316402 DDGSOBCZOMRYFJ-UHFFFAOYSA-N 386.419 4.081 0 40 GIAB COc1cccc(CSc2nnc(COc3ccc(Cl)cc3)n2C)c1 3391551 WCDKUIPXTBKXST-UHFFFAOYSA-N 375.881 4.348 0 40 GIAB O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2 4237110 UEXMKPITTIFPMO-GOEBONIOSA-N 394.858 4.021 0 40 GIAB biogenic,in-vitro O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc(F)c(F)c1 4315693 VKLYTVNUCYEEFL-UHFFFAOYSA-N 377.391 4.016 0 40 GIAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc2ccccc12 4377294 UOEPIYLPYGBEGC-UHFFFAOYSA-N 390.420 4.095 0 40 GIAB CCOc1cccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12 4583489 PBWXCNBKRSLSAK-CMDGGOBGSA-N 399.541 4.119 0 40 GIAB CCOC(=O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC)cc1 4653354 YQTRBGDCONVNMJ-SXYIGIQMSA-N 385.504 4.022 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 4735742 AAEMLIQWBVGZQB-UHFFFAOYSA-N 381.453 4.323 0 40 GIAB CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1cccc(Cl)c1C)C(F)(F)F 4786011 IXRHNYCNOHAHCS-MRXNPFEDSA-N 394.821 4.044 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1 5017627 BRWFATZHPYGPEO-QWRGUYRKSA-N 376.482 4.030 0 40 GIAB Cc1ccccc1CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 5086764 VGJGDZDWBQDTFW-UHFFFAOYSA-N 385.769 4.392 0 40 GIAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1cccc(F)c1 5163898 WBMRCZDDGIOYSR-NWSQWKLXSA-N 383.463 4.343 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCc2ccccc2C1 5185802 IQNINISLRNILHR-UHFFFAOYSA-N 397.478 4.200 0 40 GIAB Cc1ccc2c(CC(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)coc2c1C 5301984 XDGPQTIJJPEGKD-AWEZNQCLSA-N 376.412 4.133 0 40 GIAB Cc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1 5559688 HWDWVIIFGMZUBU-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1cc(C)cc(OCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)c1 6027334 MQGHMYROQHHDHP-UHFFFAOYSA-N 386.831 4.494 0 40 GIAB COc1cccc(-n2cnnc2SCC(=O)c2cc(C)n(C3CC3)c2C)c1 6163551 YIBVELDZXDBGIP-UHFFFAOYSA-N 382.489 4.004 0 40 GIAB O=C1C[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2ncnc2N1 6225796 FLEUXFXXKPRVSF-MRXNPFEDSA-N 389.242 4.096 0 40 GIAB Cc1nnc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)s1 6319424 WIHJIRSKDLPLKB-UHFFFAOYSA-N 390.424 4.043 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1 6564051 SQUBDCHZIYNJHK-UHFFFAOYSA-N 383.517 4.201 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(Br)o1 6620060 FGCQXIIMEBWXEQ-JTQLQIEISA-N 376.206 4.260 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(Cc4ccccc4)nc32)cc1 6673571 MFVLQXYMKSRUKJ-UHFFFAOYSA-N 383.455 4.284 0 40 GIAB O=C(Nc1cccc2c1CCCC2)C1CCN(C(=O)NCc2ccccc2)CC1 6674191 XRMLVHYNHIIESY-UHFFFAOYSA-N 391.515 4.126 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 7495670 DCJNHOFCTPYTAW-MRXNPFEDSA-N 392.421 4.130 0 40 GIAB CCCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OCCC 7980960 ALXZMTQXDYBHLF-HNNXBMFYSA-N 385.460 4.484 0 40 GIAB Cc1nc2cc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)ccc2o1 8262581 CQLOOVZLDUFZFJ-MRXNPFEDSA-N 385.423 4.281 0 40 GIAB CCc1n[nH]c(=S)n1NCc1ccc(-c2ccc(Br)cc2)o1 8339271 SGSDGMSUEMVPEH-UHFFFAOYSA-N 379.283 4.269 0 40 GIAB CCCOc1c(Br)cc(C(=O)Nc2ccnn2C(C)C)cc1OC 8427746 QEYRFRMNOIYWAL-UHFFFAOYSA-N 396.285 4.276 0 40 GIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 8476222 WHNKRIFCWWKYKM-CQSZACIVSA-N 395.484 4.335 0 40 GIAB CCOc1cc(C=O)ccc1OCCCSc1nnc(C(C)C)n1CC 8731771 PPVJZUFGUUEZES-UHFFFAOYSA-N 377.510 4.194 0 40 GIAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)NCc1ccncc1 8854475 WWYQYBRCFUVBCF-UHFFFAOYSA-N 389.933 4.343 0 40 GIAB COc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 9062688 SIXHROXHGFEUCU-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB Cc1c(C)n(CCCO)c2ncn3nc(-c4ccc(Cl)cc4Cl)nc3c12 9306281 VEJGIDGLEDPAFB-UHFFFAOYSA-N 390.274 4.052 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nc2ccccc2s1 9585405 WRGLXLSMXMNPLZ-SYJIQKIWSA-N 392.480 4.444 0 40 GIAB Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCC4)c3)cc(O)nc12 12197104 HDIPHTLJKFBSJG-UHFFFAOYSA-N 389.455 4.127 0 40 GIAB CC(C)C(=O)N1CCCc2cc(-c3csc(N(C)C(=O)C4CC4)n3)ccc21 12220028 RWVISNFECVLTGS-UHFFFAOYSA-N 383.517 4.118 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(O)c2)s1 12888735 QBFCSNZGOAYHKZ-DHDCSXOGSA-N 389.839 4.050 0 40 GIAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)NCC2CCCCC2)o1 12984357 GQGRXGHWJNZOJW-ZDUSSCGKSA-N 393.484 4.137 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 13002032 QMUWUVXDDPBECN-UHFFFAOYSA-N 397.906 4.488 0 40 GIAB Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)[nH]n2)cc1 14414560 LXGQFZGPNFHCRM-UHFFFAOYSA-N 390.487 4.021 0 40 GIAB Cc1nc2cc(NC(=O)Cn3c(SC(F)F)nc4ccccc43)ccc2o1 15603930 TZFMFXVGUNIFDC-UHFFFAOYSA-N 388.399 4.439 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1ccco1 16751565 VHSDVMRQDBNHNJ-UHFFFAOYSA-N 376.349 4.438 0 40 GIAB CN(C[C@@H]1OCCc2ccccc21)C(=O)c1ccc(CN2CCCCCC2)o1 19586059 VWQLIXKOGPYGMX-QFIPXVFZSA-N 382.504 4.042 0 40 GIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)o1 19928431 CEVBZFFJDVFZCF-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)Oc1cccc2ccccc12 20044003 BYNZHCDIDSVYPS-QGZVFWFLSA-N 385.467 4.418 0 40 GIAB CC[C@H](NC(=O)COc1ccc(Br)cc1)c1ccc(OC)cc1 20481585 TZQRQTGWTXOGER-KRWDZBQOSA-N 378.266 4.104 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)NC1CCCCCCC1 20856230 BLWGIPZHVXCMSB-UHFFFAOYSA-N 387.336 4.357 0 40 GIAB O=C(NC1CCCCCC1)C1CCN(c2ncnc3c2oc2ccccc23)CC1 21363558 JDSCVVHUBKTNFB-UHFFFAOYSA-N 392.503 4.431 0 40 GIAB CSc1ncc(C(=O)OC[C@H]2CC2(Cl)Cl)n1-c1ccc(F)cc1 23220730 LHRPHXYGIYJPLP-SECBINFHSA-N 375.252 4.084 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc3cc(OC)ccc3n2)c1 26077271 YETDMSRIWPJKCI-NRFANRHFSA-N 392.455 4.238 0 40 GIAB O=C1O[C@@H](C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)Cc2ccccc21 26147049 YPQDPZBNOABPKV-HXUWFJFHSA-N 384.391 4.215 0 40 GIAB CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)O 27639583 YMDDELUTDBQEMT-VIQOWXJYSA-N 382.541 4.255 0 40 GIAB COc1ccc(-c2cc(NC(=O)C3CCOCC3)ccc2OC(F)F)cc1 28341751 JBRGGOOAYCCQDJ-UHFFFAOYSA-N 377.387 4.329 0 40 GIAB O=C(OCc1cc(-c2ccccc2)no1)c1ccc(OC[C@@H]2CCCO2)cc1 29872837 ADCPWIBMCZIATK-IBGZPJMESA-N 379.412 4.256 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 30450084 ZRKPOQVQJFTQFI-DHZHZOJOSA-N 389.524 4.168 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2C)OCO4)c1OC 31860787 GWPIAAOPZQZVTR-NZCIYTFRSA-N 397.471 4.015 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(OC[C@H]2CCCO2)cc1 32837382 QIYUXQUVSLCMDB-GOSISDBHSA-N 379.378 4.193 0 40 GIAB O=C(NC1CCCCC1)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290479 LXTRKHLDHMYVEA-OAHLLOKOSA-N 378.476 4.041 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)nc(N2CCC[C@H](C)C2)n1 44168483 BASUQTKDOHYKEI-ZDUSSCGKSA-N 388.899 4.001 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)c1 44758875 RHHXJCFDGPSYLR-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(Cn2ccnc2C)cc1 44856265 RMYVLZUCYJWXLW-JOCHJYFZSA-N 375.472 4.056 0 40 GIAB COc1cc(CN(C(=O)Cc2ccc(F)cc2)C2CC2)ccc1OC(F)F 48340059 GGZNNGSZFQMMKT-UHFFFAOYSA-N 379.378 4.169 0 40 GIAB Cc1ccc(OCCn2c3ccccc3n3c(=O)c(-c4ccccc4)nnc23)cc1 51325908 MDYMVZZSAOOYMQ-UHFFFAOYSA-N 396.450 4.099 0 40 GIAB CCOc1ccccc1-c1noc(CN(Cc2ccccc2OC)C2CC2)n1 52165794 OWCYYPBDWLBREG-UHFFFAOYSA-N 379.460 4.309 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](c2ccccc2)N(C)C)sc2c1CCCC2 57945288 KRVURIFLJGLFCY-GOSISDBHSA-N 386.517 4.045 0 40 GIAB CC(=O)c1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccccc23)cc1 64819976 DYYPIXYIVJGPIH-UHFFFAOYSA-N 391.496 4.370 0 40 GIAB COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1N1CCCC1=O 65790157 ISGADHIXAHHWCR-UHFFFAOYSA-N 376.416 4.014 0 40 GIAB COc1cc(C(=O)NCC(C)(C)CN(C)C)cc(Cl)c1OCCC(C)C 69043333 NEAXXIJEJJELFE-UHFFFAOYSA-N 384.948 4.091 0 40 GIAB CC(C)(C)CN(C[C@@H](O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 72305776 PJIRXFRMZZDZTC-GOSISDBHSA-N 384.476 4.071 0 40 GIAB COc1ccc(CCN2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)cc1 72352213 RIAPUAYIJQXRRT-MRXNPFEDSA-N 380.513 4.041 0 40 GIAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)(CC)CC)cc1 75091839 ZNECPRCMJDDRGG-UHFFFAOYSA-N 376.526 4.091 0 40 GIAB COc1ccc(OCCN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 84667955 ACUUORXOLSGHHT-KRWDZBQOSA-N 397.544 4.063 0 40 GIAB COc1ccccc1CN(Cc1noc(-c2cccc(C)c2)n1)C[C@@H]1CCCO1 89678037 TUZXEKHLNUPLQE-FQEVSTJZSA-N 393.487 4.235 0 40 GIAB O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)c(F)c1 95067949 CPPCLMYOEOKYBS-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB O=C(NCCc1cccnc1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154731 IRENLBXGTARLAC-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB CCOC(=O)C1=C(NC(=O)[C@H](CC)c2ccccc2)Nc2ccccc2N=C1C 101628859 WPTLCLKPAULYOF-QGZVFWFLSA-N 391.471 4.289 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C[C@H](O)COc2ccc(C(C)=O)cc2)cc1 105648651 DULHVLGCGBGJSU-URXFXBBRSA-N 397.515 4.255 0 40 GIAB O=C1O[C@@]2(CCCN(C(=O)c3ccccc3C(F)(F)F)C2)c2ccccc21 211111468 ASRMQYSAHAPNKF-LJQANCHMSA-N 375.346 4.007 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219359935 AIBMBKLWVWPNIG-PMACEKPBSA-N 399.487 4.280 0 40 GIAB CC1CCN(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)CC1 222704883 SUFAUDLRFHVIEM-SFHVURJKSA-N 394.515 4.181 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCCCN1CCCc2ccccc21 223004758 RUPFVEMNGZSJSL-HSZRJFAPSA-N 380.532 4.420 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2ccc(F)cc2)CC1 223012907 ICGSZJFGFZZMOP-HXUWFJFHSA-N 390.886 4.294 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 223702201 IWWVREQYOXAINN-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB COc1cc(C)c(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(C)C 223895490 VXYOCWXPONASEU-HNNXBMFYSA-N 389.517 4.022 0 40 GIAB Cc1cc(C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c1 224017175 IUWMNKMLANWMHP-UHFFFAOYSA-N 389.952 4.387 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224164436 TYMRTMXDPVULEF-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)CCc3ccc(C)c(C)c3)n2)cc1 224912351 ZKBBNKOBISBMSB-UHFFFAOYSA-N 393.487 4.343 0 40 GIAB Cc1ccccc1CSCCNC(=S)Nc1cccc(N2CCCC2=O)c1 225362690 GEFMQEHOMUKKEU-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1cnc(OC2CCOCC2)c(Cl)c1 245053537 OYSZEPXDNYBASW-UHFFFAOYSA-N 385.222 4.338 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)cc1 253571535 PBXTZYLYVMJUBJ-UHFFFAOYSA-N 398.532 4.012 0 40 GIAB O=C1CCCC[C@]2(CN(Cc3cccc4[nH]ccc34)C[C@H]2c2ccc(F)cc2)N1 257221015 DNEBFCZNRLVZPC-XUZZJYLKSA-N 391.490 4.335 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Cl 409074469 LXYSPWCRTGZJFX-ALNRQSLMSA-N 397.880 4.115 0 40 GIAB CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 409076063 XHFLYVSREUYAIS-LDADJPATSA-N 396.468 4.069 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccccc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409106180 MJRZCUDYEGXCHF-VCBZYWHSSA-N 382.426 4.141 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)C[C@H](c1ccsc1)n1cccc1)CC2 524734072 STMYQGIGFBTSTM-RBUKOAKNSA-N 396.512 4.350 0 40 GIAB Cc1cccc(-c2nnc3n2C[C@H](C(=O)Nc2ccc4[nH]c(C)cc4c2)CC3)c1 583184599 MMKLSJUAECJRRH-QGZVFWFLSA-N 385.471 4.244 0 40 GIAB Cc1csc(C(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)c1 1565553774 IRRWTMWAZCOLDP-FQEVSTJZSA-N 396.556 4.190 0 40 GIAB Cc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)C(C)(C)C(=O)N3C)C(C)(C)C2 1583679241 KIICHTMPADCOCW-UHFFFAOYSA-N 376.500 4.226 0 40 GIAB COc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1 804828 FMXPJTHRNUVSJV-UHFFFAOYSA-N 385.514 4.310 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccccc1 1012840 BMEKZZWDGDHDGL-DHDCSXOGSA-N 390.823 4.154 0 40 GIAB CCOC(=O)Cn1c(C)c(CC(Cl)(Cl)Cl)c2c1CC(C)(C)CC2=O 1068161 SHDMMJRMKPSDLZ-UHFFFAOYSA-N 394.726 4.427 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)c(Cl)c1 1379621 VOMVCJIBZDKGRZ-KRWDZBQOSA-N 387.867 4.292 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 2703698 OXBFXYFEKNRPGN-NRFANRHFSA-N 398.418 4.255 0 40 GIAB CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 3250314 KZZYGCFQJJKOJT-JTQLQIEISA-N 384.379 4.006 0 40 GIAB CN(C)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 3271396 OQGZATMJACQLNI-UHFFFAOYSA-N 386.536 4.403 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1 3503960 QMDKWUWJPNDHQC-UHFFFAOYSA-N 399.541 4.048 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 3551374 QGODGYNUYFQKQX-FZMZJTMJSA-N 397.447 4.125 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(C(F)(F)F)cc3)cc12 4032929 TVVPWIWUVZJSHF-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB Cc1ccc(C)c(CSc2ncc(CO)n2Cc2ccc3c(c2)OCO3)c1 4155994 GUIKOBHVCCOFKZ-UHFFFAOYSA-N 382.485 4.062 0 40 GIAB O=C(Nc1nc2c(Br)cccc2s1)c1ccc2c(c1)OCCO2 4348541 MWMPSWOBEJCOBM-UHFFFAOYSA-N 391.246 4.082 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1 4703947 ZQXPSRCQHAKXAB-UHFFFAOYSA-N 391.496 4.116 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ncc(-c3ccccc3)n2C)c1C 5175171 LJAWEUPPZWEYID-AWEZNQCLSA-N 397.500 4.182 0 40 GIAB Cc1ccc(N2C[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1 5194011 ITXCJUUBQAVXTC-NRFANRHFSA-N 384.479 4.049 0 40 GIAB Cc1cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c(C)n1C[C@@H]1CCCO1 5859402 IMWOPBMAANTWOO-KRWDZBQOSA-N 386.496 4.342 0 40 GIAB COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3Cc4ccccc4[C@@H]32)cc1 6606388 DBNZSTWAWLVZQS-BBWFWOEESA-N 395.505 4.169 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)c1ccc2c(c1)CCC2 7235673 PARGZIDJMHENTB-ZDUSSCGKSA-N 381.476 4.473 0 40 GIAB COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC 7525794 ZXEFSAYMHYJOPW-MRXNPFEDSA-N 385.504 4.128 0 40 GIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 7654412 XYAVXDBNHLENIC-CQSZACIVSA-N 392.908 4.155 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 7759807 CTSOTCMDYNRSMP-LLVKDONJSA-N 392.242 4.127 0 40 GIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(C)C)cc1C 7856924 WOVJWWRDMYANBA-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccsc1-n1c(C)ccc1C 8036413 CEFXGLCHCGTIHN-UHFFFAOYSA-N 395.528 4.483 0 40 GIAB CCCNC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 8477059 GOQYXRKZXNOXQU-UHFFFAOYSA-N 375.259 4.381 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 8751827 JQXDVKQULGNKRE-LBPRGKRZSA-N 399.896 4.011 0 40 GIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)NC(=O)NC1CCCCC1 8766742 UIGAKSRJONZJNU-UHFFFAOYSA-N 395.834 4.004 0 40 GIAB O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 9979911 UIPBMNSZEHIQSV-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccc(C)cc4)nc3C2)cc1OC 10156583 KJMVETOMLNFXHG-INIZCTEOSA-N 389.455 4.459 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)ccc1OC(C)C 10544953 UHEMMYULJSQILV-QGZVFWFLSA-N 393.487 4.379 0 40 GIAB CCOc1ccc(CC(=O)N2CCC(c3nc4ccccc4cc3N)CC2)cc1 12087785 UMAKDXVZOKNUMC-UHFFFAOYSA-N 389.499 4.164 0 40 GIAB CCCn1cc(C(=O)N[C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2)c(C)n1 12162316 AOMCKVHZBBIKKN-MXNKGDRCSA-N 381.520 4.312 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2OC)C3)cn1 12345457 XANIGEJOFZQHIO-VSOVRNOCSA-N 399.560 4.002 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(N(C)C)cc1 12556136 YDCRNFQNTYQYMM-UHFFFAOYSA-N 387.487 4.137 0 40 GIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)c1cccc2ccccc12 12822283 XEYIFKLQEHRQAY-IRXDYDNUSA-N 376.456 4.332 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2sc(-c3ccccn3)nc2C)c1 12853458 PUKHNNKPNJWFEV-LBPRGKRZSA-N 383.473 4.022 0 40 GIAB O=C(CCc1nc2ccccc2s1)Nc1nc(CN2CCCCC2)cs1 12903460 WDHVNNARGLZOMB-UHFFFAOYSA-N 386.546 4.310 0 40 GIAB Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1Cl 14069906 XDIJIDFCEGRVKU-UHFFFAOYSA-N 399.347 4.330 0 40 GIAB Cc1ccc(SCCNC(=O)c2ccc(I)cc2)cc1 14155515 NTJZNIMFCPIUOX-UHFFFAOYSA-N 397.281 4.122 0 40 GIAB Cc1cccc(NC(=O)c2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2)c1 15883256 CUDGUHMATUIYKQ-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB COc1ccccc1C1(CNC(=O)c2ccccc2C(F)(F)F)CCOCC1 16969909 GTVZSCBWJNPKEC-UHFFFAOYSA-N 393.405 4.192 0 40 GIAB CC(=O)Nc1ccc(CCC2(NC(=O)c3ccccc3F)CCCCC2)cn1 19022717 BPNLABCCNQIUJG-UHFFFAOYSA-N 383.467 4.245 0 40 GIAB COCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(C)o2)cc1 19216667 HDSGWTBSYPPRPH-QFIPXVFZSA-N 396.512 4.382 0 40 GIAB CC(C)CCC[C@@H](C)NC(=O)COC(=O)Cc1csc(-c2cccs2)n1 19353680 BVKOGBSEFYQODU-CQSZACIVSA-N 394.562 4.288 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)NCCc3cn(C)c4ccc(F)cc34)cc2)n1 19659991 IOVBCALHQNQGSB-UHFFFAOYSA-N 390.462 4.092 0 40 GIAB CCC(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)CCC2 19706207 RKQMHFPBHKIXCQ-FQEVSTJZSA-N 396.510 4.341 0 40 GIAB Cc1nc([C@@H]2CCCCN2Cc2ccccc2)ncc1C(=O)N1CCCCC1 19765739 IWWBBHUDYMIEJE-NRFANRHFSA-N 378.520 4.138 0 40 GIAB CCc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc(OC)cc3)ns2)cc1 21175540 WXWAJODVRAMLRA-ZDUSSCGKSA-N 383.473 4.182 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2CSc2cccc[n+]2[O-])cc1 21180107 JSIZFVFUFDXDSM-UHFFFAOYSA-N 389.480 4.474 0 40 GIAB Cc1nc(SCc2nc(-c3ccsc3)no2)n(C[C@@H]2CCCO2)c1C 22092343 VCUXSUKRFOIEPC-AWEZNQCLSA-N 376.507 4.083 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)NCCc2cccc(Cl)c2)no1 23003790 ZEKLXFZFVYFAFW-UHFFFAOYSA-N 387.892 4.296 0 40 GIAB Cc1ccc([C@](O)(CCNC(=O)N[C@H](c2ccccc2)C2CC2)C(F)(F)F)o1 23143524 AVKQCEXAMMNHGC-IEBWSBKVSA-N 396.409 4.179 0 40 GIAB CN(C)S(=O)(=O)c1ccc(SCCC23CC4CC(CC(C4)C2)C3)nc1 23291987 AREJDRDCMVZCQV-UHFFFAOYSA-N 380.579 4.031 0 40 GIAB Cc1ccc(S(=O)(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)cc1 24445223 INHMSAIKFHWVHS-UHFFFAOYSA-N 394.540 4.202 0 40 GIAB Cc1noc([C@@H](C)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n1 26207543 CONZCHPMQJVOHR-CQSZACIVSA-N 386.496 4.124 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC(Cc2ccccc2)CC1 28199151 NKIVWADOTUFJPA-XMMPIXPASA-N 388.511 4.432 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(Nc2ncccn2)c1 32779920 IVGLUOVEPFSLGS-UHFFFAOYSA-N 380.423 4.030 0 40 GIAB Cc1cccc(OCCC(=O)OCC(=O)c2ccc(Br)s2)c1 32910242 IOWKGGGHZGOTKL-UHFFFAOYSA-N 383.263 4.014 0 40 GIAB O=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)NC1CCCCC1 35288807 DDSLNBFRKXELLV-UHFFFAOYSA-N 376.485 4.213 0 40 GIAB OC1=Nc2c(ncn2-c2ccccc2Br)[C@@H](c2ccc(O)cc2)C1 36366108 MYXPVWKNWOYFGO-CYBMUJFWSA-N 384.233 4.464 0 40 GIAB COc1cccc(-c2cc(=O)n3c4ccccc4n(Cc4ccccc4)c3n2)c1 40484930 JOWMSOGHLAPLBT-UHFFFAOYSA-N 381.435 4.373 0 40 GIAB C[C@@H](CNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 42646682 FFNKHHONVUKGBR-NSHDSACASA-N 384.785 4.217 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 44872904 PDAHEPFAJIJJAS-NRFANRHFSA-N 386.923 4.410 0 40 GIAB Cc1ccc(NC(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)cc1 47323715 BGUFCOSDHVGPNT-UHFFFAOYSA-N 387.867 4.237 0 40 GIAB O=C(Nc1ccccc1N1CCCCC1)N1CCN(Cc2cccs2)CC1 57863597 AMWCTGFKHLHNGF-UHFFFAOYSA-N 384.549 4.088 0 40 GIAB Cc1nc2ccc(NC(=O)N(Cc3cccnc3)C[C@H]3CCCO3)cc2s1 58440808 NJALLLYQPPQGGC-QGZVFWFLSA-N 382.489 4.213 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)OCc1csc(-c2ccc(C(N)=O)cc2)n1 63922423 STWWBCYWFVMIGR-UHFFFAOYSA-N 391.452 4.056 0 40 GIAB COc1ccc(CN2CCC[C@@H]2c2cncc(-n3ccnc3C(C)C)n2)cc1 72378692 MOVYXBMSJSYPMJ-HXUWFJFHSA-N 377.492 4.131 0 40 GIAB CCS[C@@H](C(=O)Nc1ccc(N2CCC(N(C)C)CC2)c(F)c1)C(C)C 78481018 IOCZPMMDADUJBT-LJQANCHMSA-N 381.561 4.072 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccn(CC(F)(F)F)c1=O 79094488 URSKJOJCWGBIRJ-NSHDSACASA-N 387.789 4.289 0 40 GIAB Cn1cc([C@@H]2SCC(O)=Nc3c2c(O)nn3C2CCCCCCC2)cn1 79464596 TUSRWDOZJBYZPL-INIZCTEOSA-N 375.498 4.032 0 40 GIAB Cc1nc2cc3c(cc2n1C[C@@H](O)c1cc(Cl)ccc1Cl)OCCO3 84290287 LVIUJCIFBOKGEK-MRXNPFEDSA-N 379.243 4.156 0 40 GIAB O=C(Cn1cccc(C(F)(F)F)c1=O)N(C1CCCCC1)C1CCCCC1 84338999 IEIQYISMVKNOOV-UHFFFAOYSA-N 384.442 4.361 0 40 GIAB CC(C)(C)[C@H]1CCN(C(=O)Nc2nc(-c3cccc(F)c3)cs2)C[C@H]1O 95467251 ZEFGZEJZNCGFHG-GOEBONIOSA-N 377.485 4.210 0 40 GIAB CC(C)n1cc(CCCC(=O)Nc2nc([C@H]3CCCO3)n[nH]2)c2ccccc21 95476969 YBARZWNKMOTJJG-GOSISDBHSA-N 381.480 4.153 0 40 GIAB CCOCCOc1ccccc1C(=O)Nc1c2c(nn1-c1ccccc1)CCC2 95957713 KNSKBTUKWJWGLK-UHFFFAOYSA-N 391.471 4.029 0 40 GIAB CO[C@H](CNC(=O)CCc1ccccc1Br)c1ccc(C)s1 96104768 CKKMJBNJZUIHEE-OAHLLOKOSA-N 382.323 4.256 0 40 GIAB O=C(CCSc1ccccc1)NCCn1nc(-c2ccccn2)cc1C1CC1 96121725 BKRWLZUIOSREOD-UHFFFAOYSA-N 392.528 4.121 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)Nc1c(F)cccc1F 96331362 MDMKWEXFAATIPF-UHFFFAOYSA-N 378.444 4.428 0 40 GIAB C[C@]1(C2CC2)NC(=O)N(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C1=O 97039371 BHRKUPJGBVCOFJ-QGZVFWFLSA-N 395.406 4.049 0 40 GIAB COC(=O)/C(=C/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(C)C)cc1 100025900 SKZAELDBSXUZGQ-PDGQHHTCSA-N 393.892 4.364 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4cccs4)C3=C(O)C2)cc1 102680069 YILWLMWYZAVINE-BFUOFWGJSA-N 378.457 4.413 0 40 GIAB C[C@H]1CCCCN1C(=S)SCC(=O)Nc1ccc(OC(F)(F)F)cc1 215716363 JAERTFYEKXQGEH-NSHDSACASA-N 392.468 4.416 0 40 GIAB COc1cc2ccccc2cc1C(=O)N(C)Cc1nc(-c2cccs2)no1 219396891 ONCAZCLKYXDURZ-UHFFFAOYSA-N 379.441 4.232 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219552939 UCBXYUSGVZMDDS-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224740101 QTHLSEDXEOCVMG-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCOC2CCCCC2)cc1C(C)C 224926111 ZLAPTJQQYFMFAW-UHFFFAOYSA-N 383.554 4.145 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225052756 JQHPYUSNJKLZDZ-ROUUACIJSA-N 384.495 4.009 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2Cl)cc1 225200615 JURJIAPFILJMSP-AWEZNQCLSA-N 394.924 4.224 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225276162 PQGLDHPFZKLTPX-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225399682 OLMGGCCCKQLWHI-OAHLLOKOSA-N 387.436 4.149 0 40 GIAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3Cc1ccccc1C(=O)O 257207525 BIDIFTAYEYNGJA-LYVDORBWSA-N 390.527 4.101 0 40 GIAB Cc1ccc(Nc2nccc(C3CCN(C(=O)C4CCCCC4)CC3)n2)nc1 257220256 DKESPWWSZYVICK-UHFFFAOYSA-N 379.508 4.210 0 40 GIAB Cc1csc(Nc2cncc(C3CCN(CCc4ccccc4)CC3)n2)n1 257303762 SIOWJARJULRKNE-UHFFFAOYSA-N 379.533 4.407 0 40 GIAB Cc1ccccc1OCC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257328210 XEQYQUYPNABPBP-FQEVSTJZSA-N 394.446 4.455 0 40 GIAB CC(=O)Nc1cccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)c1 408529225 ISFHAXFKYHWOTH-UHFFFAOYSA-N 399.450 4.199 0 40 GIAB COc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl 408619162 MSBVUQQTXGMCJK-UHFFFAOYSA-N 390.332 4.249 0 40 GIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1 408629349 XZTRUFLLEWDKGN-UHFFFAOYSA-N 393.531 4.295 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1O 409043441 FHLOSUDEVWMFGK-GDNBJRDFSA-N 388.876 4.049 0 40 GIAB COc1cccc(C2(NCc3cc(-c4ccccc4)on3)CCOCC2)c1F 502855979 NDHYUNFRSTXTIA-UHFFFAOYSA-N 382.435 4.285 0 40 GIAB Cn1nc(-c2ccsc2)cc1NC(=O)N1[C@H]2CC[C@H]1CC1(C2)CC1(F)F 529086182 PETLDDHAIZITCU-STQMWFEESA-N 378.448 4.333 0 40 GIAB O=C(NC1(Cc2ccc(F)cc2Cl)CCOCC1)c1ccncc1Cl 557920132 PUBRBIWYPCONOY-UHFFFAOYSA-N 383.250 4.049 0 40 GIAB Fc1cc(C(F)(F)F)cc(C2(CNCc3cn4cccc(F)c4n3)CC2)c1 682373537 CGPZYFOLHZHFOG-UHFFFAOYSA-N 381.348 4.453 0 40 GIAB O=C1NC[C@@H](C(=O)O[C@H]2CCc3c(Cl)cc(Cl)cc32)c2ccccc21 1583983385 KFNSMCJTIXQTQI-WBVHZDCISA-N 376.239 4.051 0 40 GIAB Cc1c(O)ccc2c1O[C@]1(C[C@@H]2c2ccc(F)cc2)CC(C)(C)NC(=S)N1 875641 MCXGYPFDJCUCGI-IIBYNOLFSA-N 386.492 4.097 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc2c1CCCC2 997425 KOWQEVHNMGYNPO-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB O=C(O[C@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21)c1cccs1 3212641 FFIOPKBYTGFLFU-KRWDZBQOSA-N 377.343 4.468 0 40 GIAB O=C(COC(=O)c1cccnc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 3229159 XWFREXDQYTWTPV-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB O=C(O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3291055 DLGTYYPQNAFDEL-UHFFFAOYSA-N 384.848 4.246 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)NCCC1=CCCCC1 3293903 SGCYHYUOBUXPGE-UHFFFAOYSA-N 385.320 4.135 0 40 GIAB COCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2ccccc21 3354625 CMRSTESDHPZTGN-HNNXBMFYSA-N 397.500 4.005 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)ccc1OC 3357533 SPOYBSYMKFEEDV-OQLLNIDSSA-N 388.261 4.373 0 40 GIAB Cc1sc2nc(COC(=O)CCCc3c[nH]c4ccccc34)[nH]c(=O)c2c1C 3373515 OMHNNVRJMMCAJB-UHFFFAOYSA-N 395.484 4.149 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)o1 3412516 WYQNEEOAESCROR-UHFFFAOYSA-N 395.234 4.171 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC 4070036 PHJOGTSZVXWIKK-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCN=C1SCc1ccccc1 4119830 TVNQCSWXWAAITL-UHFFFAOYSA-N 376.481 4.350 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc1 4176022 WYGZHLCSMZUUHI-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12 4292210 MJMZXZBUXSSIPR-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1 4487789 URLNOVGEIKYIRA-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccccc4)c(C)c3cc2c1C 4744142 MPTCCXXUHJFHTI-UHFFFAOYSA-N 389.451 4.366 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 5030521 GUNQOLCQQICBPG-CYBMUJFWSA-N 392.434 4.498 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 5204132 WYXSDLXAADPOND-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(OCCn2cc(C(=S)N3CCOCC3)c3ccccc32)cc1C 5659350 QZTVMAVZKGKDMY-UHFFFAOYSA-N 394.540 4.345 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 5773696 XCRXPGGUFYOBJK-IBGZPJMESA-N 386.451 4.257 0 40 GIAB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccs1 6323747 WNLJVKFLBLBATL-YBFXNURJSA-N 390.306 4.445 0 40 GIAB CC(=O)Nc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2Cl)cc1 6719116 AKNRPPFMZPCCPE-UHFFFAOYSA-N 392.850 4.230 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)OCC(=O)c1c[nH]c2ccccc12 6887051 SQRAXXKUFUORDE-UHFFFAOYSA-N 378.211 4.280 0 40 GIAB COc1ccc(-n2ccnc(SCc3ccc(F)cc3Cl)c2=O)cc1 6915533 BAMQVWNRDNXKTH-UHFFFAOYSA-N 376.840 4.326 0 40 GIAB Cn1c(Cc2nc(-c3ccc4c(c3)OCCCO4)cs2)nc2ccccc21 7119376 RSDTYGPAPSFKCG-UHFFFAOYSA-N 377.469 4.449 0 40 GIAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2n1 7149763 SNFCBORVZAZWQO-UHFFFAOYSA-N 390.468 4.055 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 7388374 HJVCZWGICMNZHK-VOTSOKGWSA-N 398.787 4.258 0 40 GIAB C[C@@H]1CN(C(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)C[C@@H](C)O1 7453901 KQFGZAOGWCNSFF-IAGOWNOFSA-N 395.499 4.229 0 40 GIAB CCN(Cc1cccs1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9515961 IYXBFRWIJIRMDI-UHFFFAOYSA-N 398.557 4.347 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 9525729 QHLUUYKISKFHJE-CYBMUJFWSA-N 391.254 4.188 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c1 10325529 ABXATECHSXOHPM-QGZVFWFLSA-N 396.512 4.250 0 40 GIAB COc1ncccc1-c1nc(NCc2ccncc2)ncc1-c1ccsc1 12144387 UBGFGDKHPOTLMF-UHFFFAOYSA-N 375.457 4.283 0 40 GIAB CCC(CC)C(=O)N1CCC(c2cc3nc(C)cc(C(F)(F)F)n3n2)CC1 12160555 WYLXYCZEUBVMFS-UHFFFAOYSA-N 382.430 4.199 0 40 GIAB Cc1cc(-c2cnc(NCCCN3CCCC[C@@H]3C)nc2-c2ccco2)on1 12337049 HBEQZQFQKFMPTN-INIZCTEOSA-N 381.480 4.376 0 40 GIAB CCN(CC)c1ccc(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1 12631604 DSAYYIQQFNSQIH-HXUWFJFHSA-N 399.560 4.023 0 40 GIAB COc1cc(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)c(OC)cc1Cl 12783738 HORJKVACVGEGBA-UHFFFAOYSA-N 397.862 4.284 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1 12938137 WIYAURJTNBSKFA-LJQANCHMSA-N 388.389 4.286 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12973228 XRQUYNLXPVDNLN-RMKNXTFCSA-N 386.854 4.370 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(Br)cc2F)c(C)n1 12987083 RRIAJUTUYSBIMD-UHFFFAOYSA-N 398.301 4.288 0 40 GIAB Cc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccncc2)cc1 13127090 XKLGLMOCXWEWRD-QHCPKHFHSA-N 396.450 4.231 0 40 GIAB Fc1ccccc1-c1nnc(SCc2ncon2)n1CCc1ccccc1 14123850 WYBGFXWGYQQQRE-UHFFFAOYSA-N 381.436 4.002 0 40 GIAB C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1 14231316 QQBVPQKPIZDSSE-SFHVURJKSA-N 398.466 4.191 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 14924226 NLMQNQHYHVMRCH-NWDGAFQWSA-N 393.247 4.359 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 15004173 FEUDCEKPZMBEEM-UHFFFAOYSA-N 384.382 4.146 0 40 GIAB CNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl 16886898 YXTOIRGMLJKRBP-NVNXTCNLSA-N 383.662 4.164 0 40 GIAB C[C@H](CCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C)N1CCCC1 19455582 YOESDUGDVDPCJE-SJHORNLWSA-N 397.607 4.120 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2cnn(-c3ccc(F)cc3)c2)cc1OC 19656792 YLDMAGMVSPBERF-FQEVSTJZSA-N 381.451 4.366 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2c1 19717693 FNUGEJVMHJOOEI-OAHLLOKOSA-N 378.472 4.284 0 40 GIAB CCOc1ccccc1-c1nnc(NC(=O)c2ccc(Br)cc2)o1 19927165 KWIXNBYLXWPINX-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c(Cl)c1Cl 20484993 SPSKDZURXWDJLJ-CYBMUJFWSA-N 386.300 4.358 0 40 GIAB COc1ccc(Cl)c(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)c1 20720208 LYLURICOZGUSHI-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB COc1ccc(-c2nc(N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 21275220 LIUWZQBYMQUBLB-UHFFFAOYSA-N 382.485 4.331 0 40 GIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 21822265 JFLYHTYNRNQOFY-OAQYLSRUSA-N 399.538 4.498 0 40 GIAB CCCCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22516831 CHZGAJRZJVGHDN-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1cc2c(s1)CCC2 24562693 KERSRLVOKZCPJM-GOSISDBHSA-N 377.513 4.289 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27662241 UTXBCFRJGUMTKK-QHCPKHFHSA-N 396.531 4.441 0 40 GIAB biogenic Cc1c(Cl)cccc1Nc1nnc(SCc2ccc(F)cc2)n(C)c1=O 28538512 SPHOQNRMUPLEMV-UHFFFAOYSA-N 390.871 4.312 0 40 GIAB Oc1nc(SCc2cccc(F)c2)nc2c1CN(Cc1ccccc1)CC2 33287237 SUOGOFXMYFCJTM-UHFFFAOYSA-N 381.476 4.172 0 40 GIAB O=C(Nc1ccc(F)cc1F)N1[C@H]2CC[C@@H]1CC(O)(c1ccccc1F)C2 35315684 NIQIXGXWFMOWGY-RAKKMVLPSA-N 376.378 4.150 0 40 GIAB CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccc(C)cc1 39845155 WCCBROLGIWKRAR-UHFFFAOYSA-N 386.473 4.313 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CCN(C(=O)c2cccc3ccccc23)CC1 40067697 DEFPNXYVHZHLAR-UHFFFAOYSA-N 393.874 4.483 0 40 GIAB CCOc1ccc(CCCNC(=O)c2ccc(Cn3ccnc3C)cc2)cc1 44851493 KSPHZUKTFCDYHQ-UHFFFAOYSA-N 377.488 4.001 0 40 GIAB CCc1noc(-c2ccnc(SCC(=O)Nc3c(C)cc(C)cc3C)c2)n1 49405386 DIBLVBXHBXUDGQ-UHFFFAOYSA-N 382.489 4.350 0 40 GIAB O=C1CCc2cc(C(=O)Nc3cccc(-c4cn5c(n4)CCCC5)c3)ccc2N1 54674931 OEKCQQHFEHBCHR-UHFFFAOYSA-N 386.455 4.023 0 40 GIAB COc1cccc(CCN2CCOc3nc4c(C)ccc(C)c4cc3C2)c1OC 57718886 OJMJKYDIVXLXRZ-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB O=C(Nc1cc(Br)ccc1Cl)c1cn(-c2ccc(F)cc2)nn1 66428336 YQEFILRBKTXOIE-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)NC[C@@H](C3CCCCC3)N(C)C)c2)n1 69585946 YUGDIDFDHVNBEH-NRFANRHFSA-N 381.524 4.084 0 40 GIAB Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)nc1 72377520 NJLDPXNHXBYZJM-KRWDZBQOSA-N 391.450 4.083 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2cccc(-c3cccc(F)c3)c2)(C(=O)N(C)C)C1 72391546 URDHEYIVGFNYPZ-DEOSSOPVSA-N 396.506 4.142 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@@H](NC(=O)Cc2ccccc2F)C1 72396211 GRXMSCWNMCCHNX-NRFANRHFSA-N 391.490 4.443 0 40 GIAB Cc1cc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)c(C)n1Cc1cccs1 79095289 ATEOQOXOGZXUEY-UHFFFAOYSA-N 390.512 4.331 0 40 GIAB C[C@@H]1CC[C@@H](c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1 84689443 MCJBFEUPYVYIJV-QAPCUYQASA-N 385.533 4.356 0 40 GIAB C[C@H]1Oc2ccc(Br)cc2CN(Cc2ccc(F)cc2F)C1=O 90591537 YPDTYEHZBUOBMJ-SNVBAGLBSA-N 382.204 4.037 0 40 GIAB CC(C)c1nc2c(n1C)CCN(C(=O)Nc1cccc(Oc3ccccn3)c1)C2 95467133 YQAUDBZZCOZKOG-UHFFFAOYSA-N 391.475 4.321 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 101614465 WQBGYEHHLWDJIU-WKSBVSIWSA-N 377.838 4.195 0 40 GIAB Cc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1 102529314 JPUQNYYQBAPBPI-UHFFFAOYSA-N 397.478 4.169 0 40 GIAB O=C(c1ccsc1)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)s1 211084425 XHRNOQKXYRHONP-UHFFFAOYSA-N 395.461 4.077 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cncc(-c3ccsc3)c2)cc1OC 218818520 IQODIXPLJPQPQX-GQCTYLIASA-N 380.469 4.157 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222488471 QOPGVBLBDMZPLT-CQSZACIVSA-N 393.314 4.008 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 223189519 GPMWRCQAMQZKQE-ZDUSSCGKSA-N 387.863 4.411 0 40 GIAB Cc1ccc(OCCNC(=O)COc2cccc(C(F)(F)F)c2)cc1Cl 224194891 MAFMEHUOTRJNAK-UHFFFAOYSA-N 387.785 4.241 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224815076 MGZLZKPLNZBGRJ-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224962180 XNGQMEWFICMKDC-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCCC3)c(N)c2)cc1Cl 226268666 LUSOITCKCVAAFI-UHFFFAOYSA-N 380.275 4.437 0 40 GIAB O=C(NCc1cccs1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 257288447 PUFOTELEFYUIHD-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1 408624847 CODRAEGKJVXJMW-UHFFFAOYSA-N 385.272 4.225 0 40 GIAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(Br)cc1Cl 408627641 MXJYSFCHAUGOPH-UHFFFAOYSA-N 383.698 4.158 0 40 GIAB CCS(=O)(=O)c1ccc([C@H](C)NC(=O)C2(c3ccccc3C)CCC2)cc1 501891236 SUBMTLVNQXWWKH-KRWDZBQOSA-N 385.529 4.088 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)s1)C1(c2ccc(F)cc2)CC1 585148223 SKBDBMURPNQRMY-HNNXBMFYSA-N 387.501 4.497 0 40 GIAB C[C@@H](NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1)c1nc(C(C)(C)C)no1 623956296 ZPQAKCIDYBKYFO-OCCSQVGLSA-N 392.450 4.296 0 40 GIAB O=C(NCc1ccccc1CC(F)(F)F)Nc1ncc(C2CCOCC2)s1 626577749 LBMUMNIMRTWUOZ-UHFFFAOYSA-N 399.438 4.464 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc2ccccc2s1 1212463374 PSINMUORPUCQHB-GOSISDBHSA-N 383.494 4.066 0 40 GIAB CC(=O)N[C@@H]1[C@H]2CCCN(c3nc4cc(Cl)cc(Cl)c4o3)[C@H]2C1(C)C 1615058054 BWIOYKOVGGDQLW-HFBAOOFYSA-N 382.291 4.264 0 40 GIAB O=C(N[C@@H]1CCCN(Cc2ccc(-c3ccncc3)cc2F)C1)c1ccccc1 1621155096 OGSWYWHEYGCQOR-JOCHJYFZSA-N 389.474 4.282 0 40 GIAB Cc1cccc(CN2CC[C@@H](NC(=O)c3c(-c4cccc(F)c4)noc3C)C2)c1 1634506947 XBKTVIIKKFPHOC-HXUWFJFHSA-N 393.462 4.102 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@H](O)c1ccc(-c2ccco2)o1 1775966091 SWAZODYQYOUKQD-ZDUSSCGKSA-N 396.226 4.075 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 678022 WAFLCAPLAPZAGU-UHFFFAOYSA-N 395.509 4.436 0 40 GIAB Cc1sc2ncn([C@H](C)C(=O)OCc3ccccc3Cl)c(=O)c2c1C 783684 ZEKVOGYJYOYMGE-LLVKDONJSA-N 376.865 4.033 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4cc(OC)ccc4cc3c2N)cc1 872632 CFUFYFIJRAIEPC-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB COc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c2c1 1366659 KFXHMJPHJJMEJZ-UHFFFAOYSA-N 394.452 4.034 0 40 GIAB Cc1cccc(NC(=O)c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)c1 1400116 UHMUDOBQYVBXDR-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB COc1ccc(-c2csc(-n3nc(-c4ccccc4)cc3NC=O)n2)cc1 1405106 KMTMKZIJTMYAQU-UHFFFAOYSA-N 376.441 4.240 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(C)=O)nn21 2416139 CFFGGGXDFXBYLT-DLBZAZTESA-N 397.866 4.045 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(Cl)cc3)N2C1=O 2463451 CXMHSKJCAOJWGZ-ZBFHGGJFSA-N 392.908 4.330 0 40 GIAB CN(CCOc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc1ccccc12 3094696 KESSPWAXQIHOOO-UHFFFAOYSA-N 381.453 4.286 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(Cl)c2Cl)N1 3678978 OUVIPANXKDIJQW-RDJZCZTQSA-N 375.255 4.251 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)cc1 4703848 XPYLRSXIPDULFA-KRXBUXKQSA-N 377.271 4.482 0 40 GIAB O=C1CN(C(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)c2ccccc2N1 4717870 STTFTQPIEMIVQL-UHFFFAOYSA-N 395.418 4.003 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1 4814860 GFKGVUWWRYBBQR-UHFFFAOYSA-N 397.500 4.266 0 40 GIAB COC(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 4818183 LXLDUZSJLDIGDL-HNNXBMFYSA-N 396.874 4.238 0 40 GIAB C[C@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)NCc1ccco1 4829482 NMWGXAJNIVXSPM-HNNXBMFYSA-N 377.469 4.416 0 40 GIAB COc1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1 5121419 UDTQTSZWLSWFKW-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccccc1OCC 5643184 XIYXXNNFGDFKAH-YVEFUNNKSA-N 375.494 4.123 0 40 GIAB C[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1nc2ccccc2c(=O)[nH]1 6099660 MPZKVNCHMSMVNO-MRVPVSSYSA-N 392.271 4.126 0 40 GIAB Cc1nc(S[C@H](C)C(=O)NC2CCCCC2)c2c3c(sc2n1)CCC3 6114136 VFCPCVVRCLOVDE-LLVKDONJSA-N 375.563 4.418 0 40 GIAB COc1ccc(-c2n[nH]c(SCc3nnc(-c4ccc(Cl)cc4)o3)n2)cc1 6141482 GHHWYRACLVTJQD-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB CCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc2c(c1)OCCO2 6327465 OIUDLKBECZVSEJ-UHFFFAOYSA-N 383.425 4.102 0 40 GIAB CCCC(=O)c1cn(CC(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc12 6709667 UXCDFQDJHSDEQF-UHFFFAOYSA-N 392.455 4.440 0 40 GIAB Cc1nc(N2CCN(C/C=C/c3ccccc3)CC2)c2c(C)c(C)sc2n1 7141418 IRPBLCZQQNDBOL-JXMROGBWSA-N 378.545 4.452 0 40 GIAB CN(Cc1ccsc1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 7328944 UKHMLGYZBGUVLN-UHFFFAOYSA-N 398.557 4.016 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 7688289 OZZMBRNDOAQYSQ-VMPITWQZSA-N 394.452 4.242 0 40 GIAB Cc1cc(C)n2nc(C(=O)Nc3nc(-c4cc(C)c(C)cc4C)cs3)nc2n1 7756779 WSMMGODIKGOMOW-UHFFFAOYSA-N 392.488 4.042 0 40 GIAB CCCSc1nnc(NC(=O)Cc2csc(-c3ccccc3)n2)s1 7995807 PUSAWFKZTRUOBU-UHFFFAOYSA-N 376.532 4.345 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1 8714623 FLSVVBCDYRNQSZ-UHFFFAOYSA-N 382.913 4.091 0 40 GIAB O=C1C[C@H](c2nc(-c3ccc(Br)cc3)no2)CN1c1ccccc1 9320869 IDHOMBLLZGAAGM-ZDUSSCGKSA-N 384.233 4.020 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3csc(-c4ccccc4)n3)C(=O)[C@H]2C)cc1 9451103 KJFISMUMNGQBGO-OAHLLOKOSA-N 377.469 4.476 0 40 GIAB COc1ccccc1N1CCN(C(=S)Nc2cccc(C)c2Cl)CC1 9877153 WEQKKUOYIBZSNN-UHFFFAOYSA-N 375.925 4.176 0 40 GIAB COc1ccccc1NC(=O)Cn1c(-c2nnc(C(C)C)o2)cc2ccccc21 11027612 BMBDWFUJAHTNBZ-UHFFFAOYSA-N 390.443 4.462 0 40 GIAB C[C@H](NC(=O)CCc1csc(NC(=O)c2ccc(F)cc2)n1)c1ccccc1 11835095 AZBPSDWDLSYZFL-AWEZNQCLSA-N 397.475 4.345 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(N)n(Cc2cccc(Cl)c2)c1C 12372597 QQJLRRWNGBNZPD-UHFFFAOYSA-N 392.883 4.361 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(NC(=O)c2ccco2)s1)NC1CC1 12442988 NINHFZUQVJWGNU-UHFFFAOYSA-N 399.497 4.026 0 40 GIAB CCc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)s1 12553681 SQCRJMSQICJUMR-UHFFFAOYSA-N 375.885 4.315 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1 12559639 FXPICZJZOCEIRC-SFHVURJKSA-N 390.270 4.012 0 40 GIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc(Cl)c1 12762196 QQIGYCLWRLUXEP-UHFFFAOYSA-N 387.892 4.088 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3ncc(Cl)c(Cl)c3Cl)cc2NC1=O 13001203 ORSZAHOFIFLULE-ZCFIWIBFSA-N 386.622 4.014 0 40 GIAB O=S(=O)(NCc1ccccc1CN1CCCCC1)c1ccc2ccccc2c1 15360748 TVRJPGKIRWSMQG-UHFFFAOYSA-N 394.540 4.304 0 40 GIAB Clc1cccc(Cl)c1CN1CCC[C@@H](c2noc(-c3cnccn3)n2)C1 19292581 AWKXQEQPJKWXTH-GFCCVEGCSA-N 390.274 4.213 0 40 GIAB O=C(C1CC1)N1CCCc2cc(-c3csc(NC[C@@H]4CCCO4)n3)ccc21 19346402 NLQVDEBATLGGNV-KRWDZBQOSA-N 383.517 4.090 0 40 GIAB c1ccc2c(c1)CCN(Cc1nc(-c3cccnc3OC3CCCCC3)no1)C2 19375399 AQUFOZXKGLEONV-UHFFFAOYSA-N 390.487 4.401 0 40 GIAB Cc1[nH]c2c(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)cccc2c1C 19576932 SGKDSHMICQDJBW-IBGZPJMESA-N 376.435 4.177 0 40 GIAB Cc1nnc2n1C[C@@H](c1cccc(NC(=O)C(C)(C)c3cccc(F)c3)c1)CC2 19698180 UCZPXUZMPCYJHH-KRWDZBQOSA-N 392.478 4.372 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1=O 20451667 IQOLWCKEOVZOGA-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB O=C(c1ccco1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1 21688941 FVJRQBWRPQLXOX-UHFFFAOYSA-N 387.892 4.015 0 40 GIAB COc1ccc(-c2nnc([C@H](C)Sc3ncn(-c4ccccc4)n3)o2)cc1 22239706 UOEVBXOCDXADGM-ZDUSSCGKSA-N 379.445 4.179 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2cccc(F)c2)cc1 24396247 ROTSAUDGPMRGSU-UHFFFAOYSA-N 377.419 4.442 0 40 GIAB Cc1cc(C(=O)COC(=O)CCc2ccco2)c(C)n1Cc1ccc(F)cc1 24962450 CILXVPNSZQMQAT-UHFFFAOYSA-N 383.419 4.244 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 25611741 CBADYRFECKMPNW-DHZHZOJOSA-N 382.529 4.043 0 40 GIAB Cn1nc(C(=O)Nc2cccc(C3SCCCS3)c2)c2ccccc2c1=O 25693913 VNFSBABGEALXBM-UHFFFAOYSA-N 397.525 4.055 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1Cc1noc(-c2ccc(Cl)cc2)n1 29257947 GSFRKVPIHQPIRO-UHFFFAOYSA-N 390.148 4.272 0 40 GIAB CCOc1ccc(-c2nc(C)c(C(=O)Nn3cnc4ccccc43)s2)cc1 32320187 UIXXRPKNAOABAQ-UHFFFAOYSA-N 378.457 4.251 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(Cl)c2)c(-n2cnnc2)c1 32646835 UOEXSGVJBBXJLU-AWEZNQCLSA-N 384.867 4.452 0 40 GIAB COc1ccc(CN(CC(F)(F)F)C(=O)Cc2c[nH]c3ccccc23)cc1 36418879 SRANZMKXFDGZNM-UHFFFAOYSA-N 376.378 4.310 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCCc3ccccc3)c12 36614151 UVNIVYVNTOWJTB-UHFFFAOYSA-N 375.403 4.310 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccccc3[nH]2)CC1 38554641 JODYIGCHMQAMCF-UHFFFAOYSA-N 390.274 4.224 0 40 GIAB CC(C)c1cccc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2Cl)c1 40106016 PTHBEPVVYMPNLH-UHFFFAOYSA-N 383.872 4.156 0 40 GIAB O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)Nc1ccccc1Cl 44006871 LOODUJBAKQGIIA-UHFFFAOYSA-N 389.858 4.153 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)N[C@H](C)COc2ccccc2C)CC1 44852547 VUXGONXKCIIHIP-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1 45537128 MEVZCUDYOSFVMA-LJQANCHMSA-N 394.471 4.137 0 40 GIAB Cc1ccc(NC(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)c(F)c1 47337970 MJRXEMGOZHZONW-UHFFFAOYSA-N 377.410 4.198 0 40 GIAB COc1cccc2c(Nc3ccc(F)cc3)cc(C(=O)N3CCSCC3)nc12 49003020 VLUGGHJDZIJPJB-UHFFFAOYSA-N 397.475 4.315 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCC[C@H]1CNC(=O)OC(C)(C)C 60195316 ZBNBANUJOGWVBT-HOCLYGCPSA-N 396.915 4.013 0 40 GIAB CCOc1ccccc1C(=O)NC1(c2nc(-c3cccnc3)no2)CCCCC1 65257803 RNIAGGZLEDGBEZ-UHFFFAOYSA-N 392.459 4.120 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72349111 NWYJAKQKKWWKMH-IBGZPJMESA-N 375.447 4.226 0 40 GIAB CCn1nc(C)c(-c2cncn2CC2(c3cccc(C)c3)CCOCC2)c1C 72391887 QBRGRIQTINDCOA-UHFFFAOYSA-N 378.520 4.440 0 40 GIAB CCCCNC(=O)[C@H]1CC[C@H](C)N(c2nc(C)nc3sc4c(c23)CCC4)C1 84744514 VTCDOZYUWYISSU-ZFWWWQNUSA-N 386.565 4.010 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 90592746 FUOCELKMKYESDP-PXAZEXFGSA-N 386.498 4.025 0 40 GIAB CC(=O)OC(C)(C)C(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 96124449 VZHMDNSIYROOQN-UHFFFAOYSA-N 396.472 4.229 0 40 GIAB COC(=O)[C@@H](NC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2)C(C)C 100845886 NNHQQXAVCMJLBI-OPHXLZCZSA-N 383.532 4.147 0 40 GIAB CCOc1ccc([C@@H]2N(c3cccc(Cl)c3)C(=O)[C@@H]3CCCN32)cc1OC 102850680 MLMWKRDETQORGQ-PXNSSMCTSA-N 386.879 4.257 0 40 GIAB CCOC(=O)c1cn(Cc2ccccc2F)c2cc(C(F)(F)F)ccc2c1=O 199728257 RKZZCJSYYLGZEQ-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB COc1cc2ccccc2cc1C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219396224 SSBILDSNNVRNMJ-UHFFFAOYSA-N 387.439 4.479 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(c3ccc(C)cc3)CC2)c1 219862087 GNTIPFSRLULXGV-UHFFFAOYSA-N 380.488 4.335 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)COc3cc(C)ccc3C(C)C)n2)cc1 222820690 FSJKTWZHDPWCAW-UHFFFAOYSA-N 379.460 4.172 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1 223838797 PNOMUCFMTPCWBK-UXHICEINSA-N 378.501 4.294 0 40 GIAB Cc1ccc(C)c(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224509266 YZQBQRNTJKPGTJ-NRFANRHFSA-N 394.559 4.078 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224655780 UAPVDCJATVDBQE-LJQANCHMSA-N 396.597 4.182 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224974575 GDFPULZAMUWDIT-MSOLQXFVSA-N 384.545 4.111 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225238386 OLBHHCXEONBNQA-OALUTQOASA-N 398.522 4.317 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)c(C)c1C 225828701 WBYMRUKZUFSJOJ-UHFFFAOYSA-N 375.534 4.347 0 40 GIAB O=C([C@@H]1CC=CCC1)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1 240122658 WFIFGIMAIHZLPQ-GGAORHGYSA-N 382.548 4.015 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257219512 DHBDBWNMFUUBTH-IBGZPJMESA-N 380.419 4.390 0 40 GIAB Clc1ccc(CN2CC[C@]3(C2)CN(Cc2cccnc2)c2cccnc23)cc1 306140757 VDGBNSXYVJYTLP-QHCPKHFHSA-N 390.918 4.294 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3ccccc3Cl)o2)cc1 408563110 UCVSEVHJYBCVQX-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)NC3CCC(C(C)(C)C)CC3)CC2=O)cc1 408709336 ZUGQFGPHMUSZTA-WWDZGPRUSA-N 386.536 4.159 0 40 GIAB NNc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Oc1ccccc1 408712807 STEMMRIDTVMWTI-UHFFFAOYSA-N 378.819 4.117 0 40 GIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 409369021 XULUCSCRJBHTTN-BAMDZGJYSA-N 399.446 4.007 0 40 GIAB CC(=O)N1CCc2c(NCc3nc4cc(C(F)(F)F)ccc4n3C)cccc21 545268814 DSZYYXYENNIUIN-UHFFFAOYSA-N 388.393 4.113 0 40 GIAB Cc1cnc(NC(=O)CC2(CN3Cc4ccccc4C3=O)CCCCC2)s1 1548349778 YBRCHDLLSCECNE-UHFFFAOYSA-N 383.517 4.387 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1570006115 MENQCIVHHONJLU-CTZPRWAHSA-N 398.565 4.422 0 40 GIAB COc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615157572 LDCZSANJGNFLMY-UZLBHIALSA-N 382.479 4.354 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCCCC1 674336 GEUREPVAQFDUNA-UHFFFAOYSA-N 376.453 4.145 0 40 GIAB CCCCCOC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 1973048 ONCZXVWXWZIAJO-VXGBXAGGSA-N 394.562 4.323 0 40 GIAB Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccco1 2195553 DSVCSCMGTIJEIE-UHFFFAOYSA-N 383.260 4.113 0 40 GIAB Fc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@@H]2c1ccncc1 2252696 UZOSEJFWWQLLFO-FCHUYYIVSA-N 397.413 4.372 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3cccc(F)c3)N2C1=O 2487229 YNSPCVUYPPGNMV-WBVHZDCISA-N 390.480 4.064 0 40 GIAB Cc1c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 2632295 UBBUQAUSQIRQQI-UHFFFAOYSA-N 397.478 4.333 0 40 GIAB Cc1c(NC(=O)c2ccc(OCCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C 3353868 MBBZMRPLQLMQEA-UHFFFAOYSA-N 393.487 4.162 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccccc1OC 4063557 NBHZLWPZRRNUGQ-KWOQKUFVSA-N 395.499 4.212 0 40 GIAB Cc1nc(C)c(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)s1 4358348 ZAPNJGPYVPJTNT-UHFFFAOYSA-N 396.541 4.288 0 40 GIAB CCN(CC)CCN(C(=O)c1cccs1)c1nc2c(F)cccc2s1 4359477 CTMMJEWOKXVSPS-UHFFFAOYSA-N 377.510 4.486 0 40 GIAB CCOc1ccccc1NC(=O)CCCc1nc(-c2ccccc2OC)no1 4434048 PDBGVZUMWAJYNJ-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)c(C)c1 4479299 HMESSXGNRILYGN-UHFFFAOYSA-N 380.451 4.401 0 40 GIAB O=C(COC(=O)Cc1ccc(F)cc1)Nc1cccc(Oc2ccccc2)c1 4921143 DSZLOMYNLREKQS-UHFFFAOYSA-N 379.387 4.342 0 40 GIAB Cc1sc2nc(CS[C@H](C)C(=O)NC3CCCCCC3)[nH]c(=O)c2c1C 4938817 VEAJNEBUXXNDEO-CYBMUJFWSA-N 393.578 4.062 0 40 GIAB Cc1ccc(CN2C[C@H](C(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 5461863 LFETVZXPKNMFMP-HSZRJFAPSA-N 398.506 4.249 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(F)cc2)NC(=O)N1 5560419 FZIYCRRMJXMEBP-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@@H](C)CC)cc1 6073276 SNZRELUPWSLKPL-YVEFUNNKSA-N 375.494 4.360 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1C 6588903 RHWCICJGNSGZPP-UHFFFAOYSA-N 389.864 4.447 0 40 GIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1 6604467 UINPJJFJCGKYHS-UHFFFAOYSA-N 381.453 4.172 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSCCOc1ccc(C)cc1 6605297 BXVDWYPWQUAHAP-UHFFFAOYSA-N 375.490 4.112 0 40 GIAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COCc2cc(-c3ccc(F)cc3)on2)C1 6876418 GODKQIZZFLFZQP-XMSQKQJNSA-N 386.467 4.425 0 40 GIAB O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1Cl 6887195 SOSIWGDPWSZYGN-UHFFFAOYSA-N 389.732 4.222 0 40 GIAB CCCCn1nnnc1NCc1cc(Cl)ccc1OCc1ccc(F)cc1 7262135 GHHMVBLNPCWLMM-UHFFFAOYSA-N 389.862 4.457 0 40 GIAB COc1ccc([C@H](CNC(=S)Nc2cc(C)ccc2C)N2CCCC2)cc1 7583783 RLKDTMRHWCGBFH-NRFANRHFSA-N 383.561 4.436 0 40 GIAB C[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1cccnc1 7987338 FYQKYNWVAWSPJC-SSDOTTSWSA-N 390.100 4.159 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(-n2cnc3ccccc32)cc1 8165136 BTDCVOFMJRHWHR-UHFFFAOYSA-N 396.450 4.405 0 40 GIAB CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1 8190976 YLCMLMLOLFBNNP-UHFFFAOYSA-N 395.503 4.452 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 8238339 GCEQUZDQTJDTNG-LLVKDONJSA-N 391.254 4.347 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cc2ccccc2o1 8238384 UBOLRMMOUHFDPZ-LLVKDONJSA-N 391.254 4.347 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1 8378284 XGOGNIPULKOKSR-HSZRJFAPSA-N 384.479 4.155 0 40 GIAB COc1cc(CNC2CC2)cc(Br)c1OCc1ccc(F)cc1 8470219 PPXSAKFITJRHTG-UHFFFAOYSA-N 380.257 4.428 0 40 GIAB CCCC[C@H](Sc1nnc(C)n1-c1cccc(C)c1)C(=O)Nc1cc(C)on1 8707980 SPWJJYQAZTUOGJ-KRWDZBQOSA-N 399.520 4.470 0 40 GIAB C[C@@H](Sc1nnc(-c2cccnc2)n1C)c1nnc(-c2cccc(Cl)c2)o1 8761945 GMWAOBFOOGYGIO-LLVKDONJSA-N 398.879 4.434 0 40 GIAB O=c1c(NCCc2c[nH]c3ccccc23)nccn1Cc1ccc(Cl)cc1 9320278 YPGCRRYIUANKTP-UHFFFAOYSA-N 378.863 4.081 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1 9665546 KLZRIRVQPYHFRF-UHFFFAOYSA-N 380.517 4.318 0 40 GIAB Cc1ccc2nc(CN3CCc4sccc4[C@@H]3c3ccccc3)cc(=O)n2c1 10032000 APZZHPRXBLNLJG-QHCPKHFHSA-N 387.508 4.212 0 40 GIAB O=C(N[C@H](c1ccccc1)C1CC1)c1ccccc1I 11203174 KZDAGYBXHPZKEE-MRXNPFEDSA-N 377.225 4.172 0 40 GIAB CC(=O)Nc1c(C)cccc1C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 11812338 ROUZWWBAJLSIKV-AWEZNQCLSA-N 378.428 4.171 0 40 GIAB COc1ccc(OC)c([C@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)c1 12296491 XKHSPTSHTZMZOF-QGZVFWFLSA-N 380.396 4.134 0 40 GIAB biogenic COc1ccc(-c2nnc3sc(-c4ccc5cc(OC)ccc5n4)nn23)cc1 12323391 LTEHQBBNWJSIIG-UHFFFAOYSA-N 389.440 4.085 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1c(F)cccc1F)O[C@@H](C)C2 12536676 SAUIWTMOCVUBDR-RYUDHWBXSA-N 376.403 4.126 0 40 GIAB CCCCn1c([C@H](C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 12538716 KAJWJBMXNUICBP-HNNXBMFYSA-N 381.476 4.345 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3SC(F)F)CC2=O)cc1 12905835 AWWMERPXRARMHI-LBPRGKRZSA-N 392.427 4.002 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3ccc4c(c3)CCN4C(C)=O)c(C)c2c1 12924784 ADUZFHTZVHIEDQ-UHFFFAOYSA-N 378.428 4.301 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCN(C(=O)c4ccoc4)C3)n2)cc1 12945701 CPJFGMGQMUSELB-MRXNPFEDSA-N 395.484 4.202 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1ccccc1CSc1nc2ccccc2s1 13004852 JQHVSZYCBDRZFW-HNNXBMFYSA-N 384.526 4.497 0 40 GIAB COc1ccc(-c2noc(C)c2-c2nnc(S)n2-c2ccc(F)cc2)cc1 13721348 BASSGLLSUHBHAJ-UHFFFAOYSA-N 382.420 4.334 0 40 GIAB CC(C)c1ccc(NC(=S)N2CCCC[C@@H]2CCN2CCOCC2)cc1 13736364 PJBMIHHDYCGGFV-HXUWFJFHSA-N 375.582 4.084 0 40 GIAB Cc1ccc([C@@H](O)c2cc3c(cc2NC(=O)Cc2ccccc2)OCCO3)cc1 13946026 OASIVVRXHVQIFW-XMMPIXPASA-N 389.451 4.029 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccccc2SC)cc(C(=O)OCC)c1 14699882 VZUUWVDJTZXWCW-UHFFFAOYSA-N 387.457 4.014 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cs2)cc1 16109853 MOJLMJIVYVFRED-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OC 17252610 LELZVAOWAYCMEB-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB CN1CCc2nc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)sc2C1 18103943 REEWMWKNZROZNO-UHFFFAOYSA-N 381.526 4.210 0 40 GIAB CCCCCN1CCN([C@@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1 19369612 BVDCRVMWNQTQFJ-QHCPKHFHSA-N 392.543 4.319 0 40 GIAB C[C@@H](NC(=O)c1ccc(Oc2ncccn2)cc1)c1nc2ccccc2s1 19459890 UWMNRDNCIJKODH-CYBMUJFWSA-N 376.441 4.370 0 40 GIAB CCC(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19498616 FDDOHOTZUGQCPA-JOCHJYFZSA-N 384.545 4.065 0 40 GIAB COCC(=O)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 19690262 ZQIJMBBWAWQJJR-UHFFFAOYSA-N 392.421 4.044 0 40 GIAB Cc1cc(NC(=O)COCc2cc(-c3ccco3)on2)ccc1Br 20352383 XZCKXXZZFLLEDE-UHFFFAOYSA-N 391.221 4.161 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1 20676554 QGIGJYMDMZDMNF-XMMPIXPASA-N 399.494 4.265 0 40 GIAB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)n2c1nc1ccccc12 20729046 CPIUNSQXBXJIEJ-GOSISDBHSA-N 396.878 4.406 0 40 GIAB COCCn1cnnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 22207941 XFTYUZCHTCMDBE-HXUWFJFHSA-N 392.484 4.122 0 40 GIAB O=C1C(=O)N(CN2CCCC[C@@H]2c2nc3ccccc3s2)c2ccccc21 23855987 OZHNZUIWLWBDEG-QGZVFWFLSA-N 377.469 4.010 0 40 GIAB CC(=O)Nc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 25053883 YAFFTYFOAVKWOB-UHFFFAOYSA-N 390.468 4.222 0 40 GIAB CN(C(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CCCc2ccccc21 29257197 TUVHOIOGDOIMTJ-JOCHJYFZSA-N 391.515 4.467 0 40 GIAB COc1ccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)c(C)c1 32578611 CSGOCEVQUXMUPG-UHFFFAOYSA-N 381.432 4.195 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c1 32906479 KABJJHWUVRZUJW-UHFFFAOYSA-N 393.487 4.440 0 40 GIAB Cc1ccc(-n2cc3c(n2)NCCc2cnc(N4C[C@@H](C)C[C@@H](C)C4)nc2-3)cc1 32918698 AIDKXPABMTWMAF-CALCHBBNSA-N 388.519 4.088 0 40 GIAB CC(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccc4F)sc3C)ccc21 35313286 PFBOCPFANXLTQX-UHFFFAOYSA-N 395.459 4.419 0 40 GIAB Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccccc2)n1 35415866 OCZDHSMOAFGDEB-HBMCJLEFSA-N 388.515 4.013 0 40 GIAB biogenic,in-vitro CCn1ncc(NC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)c1C 36618326 ZNXGISZSZQRDEP-UHFFFAOYSA-N 379.395 4.114 0 40 GIAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc(F)cc1 40134472 DRMHZQDHJJPSEJ-UHFFFAOYSA-N 392.356 4.223 0 40 GIAB COc1ccc(CNC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cn1 44775443 GDQPWOOQJWVTGT-CVEARBPZSA-N 379.485 4.066 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)c2)cs1 45641276 GTUWQPHRYXVZFF-FQEVSTJZSA-N 381.501 4.032 0 40 GIAB CCOCCOCc1cccc(NC(=O)c2cnn(-c3ccccc3C)c2C)c1 46688498 VEJHGTSYFXUAMB-UHFFFAOYSA-N 393.487 4.295 0 40 GIAB Cc1noc(-c2ccnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 49405368 JBASLGNTFADCSE-UHFFFAOYSA-N 394.378 4.190 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)N(C)c2ccc(Br)cc2C)cc1 58033478 WJESFFBYDRDHJI-ZDUSSCGKSA-N 378.266 4.196 0 40 GIAB O=C(N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)[C@H]1Cc2ccccc2O1 58367015 AKFQQZCKKDEMPC-RBBKRZOGSA-N 379.406 4.369 0 40 GIAB O=C(NC1(c2ccc(Br)cc2)CC1)c1ccn(-c2ccccc2)n1 59360863 AOFBVISVLOGFRW-UHFFFAOYSA-N 382.261 4.054 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)N1CCC(OCc2ccccc2)CC1 65592042 YEGVBLPLNBPYBH-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB O=C(N[C@@H](CC(=O)N(Cc1cccnc1)C1CC1)c1ccccc1)c1ccccc1 71841781 PXQJVOJIUXYMFB-QHCPKHFHSA-N 399.494 4.134 0 40 GIAB COc1cccc(-c2noc(NCC3(c4ccc(F)cc4)CCOCC3)n2)c1 72301815 QLISLGMBQODLLT-UHFFFAOYSA-N 383.423 4.045 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCC[C@H](OC)C1)c1nc2cccnc2n1C(C)C 72342229 WTPIMVBSPBFFDA-MJQMVNBJSA-N 386.540 4.421 0 40 GIAB Cc1ccc(Cc2cccc([C@@H]3CCCN3CC(=O)N3CCCCC3)n2)cc1 72357623 IHBDUYYFPNONLL-QHCPKHFHSA-N 377.532 4.130 0 40 GIAB COc1cccc(Cc2cccc([C@@H]3CCCN3C(=O)c3scnc3C)n2)c1 72358085 FXJQYWWLIATNNR-FQEVSTJZSA-N 393.512 4.423 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nccnc2-c2cccc(F)c2)C1 72359032 AQAZTBWWCPYJDV-OAHLLOKOSA-N 382.464 4.067 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H]2c2cncc(Oc3ccc(F)cc3)n2)cn1 72384108 WCWHSIURQUGXBT-IBGZPJMESA-N 378.407 4.089 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(OCc2ccccc2)no1 90610019 IURZUNIAANWJCC-UHFFFAOYSA-N 378.306 4.405 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N1CCC(c2nc(-c3ccncc3)cs2)CC1 95957428 YRHRVSUBEAHATK-MRXNPFEDSA-N 393.512 4.379 0 40 GIAB CCn1c(NCc2ccc(OC)c(OCCCOC)c2)nc2cc(F)ccc21 97143605 MPNSHENULOCZTD-UHFFFAOYSA-N 387.455 4.231 0 40 GIAB O=S(=O)(Nc1ccccc1)c1cc(Br)cc(C(F)(F)F)c1 98073051 UZJWAVDEJLSDKA-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1 100493703 KMDUQRXCELLAMU-DNNBLBMLSA-N 399.922 4.262 0 40 GIAB COc1ccc(C(=O)NC[C@@](C)(O)c2ccc(-c3ccccc3)cc2)cc1F 206702866 DGYNCFBOJLKUJK-HSZRJFAPSA-N 379.431 4.139 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CSCc2ccccc2Cl)cc1OC 216336579 ZDUQLKBZTGDQCU-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)c1 222564974 PAIWNDLFTIOINQ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC(C)Oc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 223666282 BEJPZDHBIIELQB-UHFFFAOYSA-N 375.490 4.378 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1 224030638 YBFGWQGOIIZYKC-OAHLLOKOSA-N 392.293 4.028 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225043753 PLEDZMNNKFLCDK-PMACEKPBSA-N 380.532 4.178 0 40 GIAB Cc1ccc(S[C@@H](Cc2ccc(I)cc2)C(=O)O)cc1 225069297 BUQNENDCAKMVNE-HNNXBMFYSA-N 398.265 4.388 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225406312 QMPCSLRGRQQCBA-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@@H](C)COc2ccccc2C)c(C)c1 225636717 LTBGFLQJKQOROR-INIZCTEOSA-N 386.517 4.234 0 40 GIAB COc1cc(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)cc1C(C)C 225656486 ZLSPVANQBJKAHB-UHFFFAOYSA-N 382.504 4.098 0 40 GIAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc21 225676657 LWKGUQYLZDDDEB-UHFFFAOYSA-N 396.493 4.068 0 40 GIAB CC(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCC[C@@H]2C)n1 225889048 MDQJSGWEGRVRHV-HNNXBMFYSA-N 385.537 4.343 0 40 GIAB Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1-c1ccc(C(=O)O)o1 226355570 QWNSHICCWQFFOO-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB Cc1cc(N2CCC(CNC(=O)Nc3ccccc3C(F)(F)F)CC2)ccn1 253401260 MQTZQMSDBDZNMR-UHFFFAOYSA-N 392.425 4.447 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCN2C(=O)c2ccccc2F)o1 257217913 DBCDOPGARSZPIA-LJQANCHMSA-N 380.419 4.390 0 40 GIAB Cc1ccsc1CN1C[C@@H]2[C@@H](C1)n1cccc1C(=O)N2Cc1ccc(F)cc1 306138541 SAEPEBHZLZEPOC-WOJBJXKFSA-N 395.503 4.079 0 40 GIAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2ccccc2Cl)o1 408561508 JAMRYACJRLRFEI-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)NCC(C)C 408584033 LGHQKZTWLZRXCS-UHFFFAOYSA-N 396.512 4.335 0 40 GIAB Cc1ccc(-c2nnc(SC(=O)c3cc(Br)ccc3O)o2)cc1 408600269 XXANCTCCDGELSS-UHFFFAOYSA-N 391.246 4.446 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 408624848 COJJVVBZVFDTEL-UHFFFAOYSA-N 380.469 4.319 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Nc3ccccc3F)c1)C2=O 408722221 RPYNWSZLYQEBIW-QMHKHESXSA-N 394.446 4.394 0 40 GIAB CCCc1sc(NC(=O)c2cccnc2)nc1-c1cc(OC)ccc1OC 408827792 MRRYLZZNBXNCNW-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB Cc1nc([C@H](C)NC(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CCC2)n[nH]1 504995839 HJERIZIRKRIDTA-BONVTDFDSA-N 381.402 4.034 0 40 GIAB CC(C)(NC(=O)Nc1ccccc1-c1ccccc1)c1nnc2n1CCCC2 571873048 ZIKFDJGMTBFGRG-UHFFFAOYSA-N 375.476 4.338 0 40 GIAB Cc1ccc2c(CCNC(=O)N3CCC[C@H]([C@H]4CCCCO4)C3)cn(C)c2c1 661048910 QGIIMTLSULDURR-SIKLNZKXSA-N 383.536 4.020 0 40 GIAB C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(C(=O)O)s1 685939365 DIDRLMVZQMQIIX-GFCCVEGCSA-N 394.452 4.441 0 40 GIAB Cc1cc([C@H]2CCCCN2C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)n[nH]1 1647862212 BMUQJPKWXMIYSA-LZLYRXPVSA-N 375.419 4.177 0 40 GIAB CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(C(=O)Nc2cccs2)C1 1889151989 WGWQFCQTJZCUDN-GFCCVEGCSA-N 384.427 4.295 0 40 GIAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 829470 KBPNBGORDWFPDF-CQSZACIVSA-N 381.457 4.064 0 40 GIAB biogenic O=c1c2cnn(-c3ccccc3)c2nc2scc(-c3ccc(Cl)cc3)n12 1403684 KMFIMNMDBZBVAM-UHFFFAOYSA-N 378.844 4.415 0 40 GIAB CCc1ccc2oc(-c3ccc(Cl)cc3)c(OS(C)(=O)=O)c(=O)c2c1 1987570 QVILDBLCYIEDEW-UHFFFAOYSA-N 378.833 4.014 0 40 GIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 2636407 KDGIDOLJTGMFEU-SNVBAGLBSA-N 375.799 4.499 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(O)c1)N(c1ccccn1)C3=O 2703655 QPXLJTAPLQGLJJ-OAQYLSRUSA-N 398.418 4.260 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 3274902 NRIZJHRWCXJMCD-QGZVFWFLSA-N 399.446 4.052 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1 3421137 RQMWDDMMGQZDJH-UHFFFAOYSA-N 389.517 4.104 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccccc2Cl)n2ncnc2N1 4086480 YUUNROAMSYORHX-SFHVURJKSA-N 379.851 4.168 0 40 GIAB COc1cc(OC)cc(-c2nnc(Nc3nc4cc(OC)ccc4s3)o2)c1 4359836 OFKQDKUANIDMKQ-UHFFFAOYSA-N 384.417 4.116 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)Nc2ccccc2)C3)cc1 4887947 ANMOEZZZAWXWRI-SEJPIABJSA-N 379.504 4.402 0 40 GIAB CN(Cc1ccco1)C(=O)CSc1nc2ccccc2n1-c1ccccc1 5268999 VKKMEBVXJHMJAX-UHFFFAOYSA-N 377.469 4.369 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC 5440013 ZYFBKYXFVIBGEX-UHFFFAOYSA-N 382.460 4.172 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(C)cc1 5477775 XVLZGNFXXYLXKQ-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB Cc1c(F)cccc1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 6043940 BBILCAZMRQXDLS-UHFFFAOYSA-N 389.224 4.303 0 40 GIAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 6219629 OZOZILCEBUGZAW-UHFFFAOYSA-N 376.384 4.114 0 40 GIAB CCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3N3CCCCC3)ccc21 6649510 KNKROLLATAPFTO-UHFFFAOYSA-N 383.883 4.347 0 40 GIAB CCN1C(=O)S[C@@H](Cc2ccc(OCc3ccccc3F)c(OC)c2)C1=O 6952422 BBYJCDAYGHZJKI-SFHVURJKSA-N 389.448 4.040 0 40 GIAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(-n2cnc3ccccc32)cc1 7225624 XJCXKAMOFPTNNH-UHFFFAOYSA-N 396.406 4.433 0 40 GIAB COc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)ccc1C 8013726 CKYRVONYXMPSGN-UHFFFAOYSA-N 385.489 4.258 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NCCCn1cnc2ccccc21 8192440 CZFJTFGYXHJPKG-UHFFFAOYSA-N 382.514 4.350 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)cc1 8295902 RRHUZUNQQRSPJN-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB CCn1c(SCC(=O)N2CCC[C@@H]2c2cccs2)nnc1-c1ccccc1 8314692 WLYLSGJFFILUGM-MRXNPFEDSA-N 398.557 4.482 0 40 GIAB Cc1cccc(C)c1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8320977 APCPPHYZJZVEBC-OAQYLSRUSA-N 399.446 4.116 0 40 GIAB COc1ccccc1NC(=O)CSCc1cc(=O)c2cccc(Cl)c2[nH]1 8619584 NONQUGXMPSLBSD-UHFFFAOYSA-N 388.876 4.062 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCCC1)c1ccc2ccccc2c1 8899689 UYWPMRCIOGGJQG-FQEVSTJZSA-N 386.542 4.017 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3ccc(F)cc3)ccc1O2 8961275 KMYOZYDXSBBWEH-UHFFFAOYSA-N 398.415 4.293 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C(C)C)cc1 10338649 MAPLHXNCVXMBSA-UHFFFAOYSA-N 385.460 4.185 0 40 GIAB CCCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C 10355518 ZTVNIBURCJEKRU-QGZVFWFLSA-N 388.855 4.025 0 40 GIAB CC(C)CCn1c(SCC(=O)N(C)c2ccccc2)nc2ccccc2c1=O 11208532 GSBBQRGDMUPLNR-UHFFFAOYSA-N 395.528 4.198 0 40 GIAB COc1ccccc1CNC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 11247862 NHZMTEKZCBCYIA-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB Cn1/c(=N\C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(F)ccc21 11853005 SVONEHHJJZOSPH-ZNTNEXAZSA-N 390.439 4.351 0 40 GIAB Cc1cnc(-c2nc(C3CCN(Cc4c(F)cccc4Cl)CC3)no2)cn1 12337368 LJNPWCJCZUUTRF-UHFFFAOYSA-N 387.846 4.007 0 40 GIAB C[C@@H](N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-n2ccnc2)cc1 12560219 YDLTTXRVPYOILR-XXBNENTESA-N 388.515 4.277 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc2)n1 12578917 WVGYIQDFXPKWGI-OAQYLSRUSA-N 385.471 4.343 0 40 GIAB COc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)ccc1OC(C)C 12601813 NZKDFSYVWDAAOB-SFHVURJKSA-N 379.460 4.336 0 40 GIAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1Cl 12651559 INPODENYZOYYFG-UHFFFAOYSA-N 393.871 4.345 0 40 GIAB CCN(CC)[C@@H](CNc1nnc(-c2ccccc2)nn1)c1ccccc1Cl 12822126 BNHUCKZQZOXLOR-SFHVURJKSA-N 382.899 4.082 0 40 GIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)NCc1cccs1 12960729 AOGDWKSMLMDHBD-UHFFFAOYSA-N 379.510 4.496 0 40 GIAB O=S(=O)(c1ccc(F)cc1F)N1CCC[C@H](c2nc3ccccc3s2)C1 12997439 LWRBVVDCVDFSNH-LBPRGKRZSA-N 394.468 4.143 0 40 GIAB CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccc(OC)cc1 13778858 MWNKZCAZIJJSCS-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 14022838 BTCQFTPERLRAPT-OAQYLSRUSA-N 380.488 4.417 0 40 GIAB COc1cc(CN(C)Cc2nc(-c3ccsc3)no2)ccc1OC(F)F 15296958 GIVHNBYJJLYRAB-UHFFFAOYSA-N 381.404 4.040 0 40 GIAB C[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)c1ccccc1 16576983 SVVQWTYCSSDGFR-YSGRDPCXSA-N 377.440 4.284 0 40 GIAB CCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690114 UGTOHIBDPOHLSZ-DAYGRLMNSA-N 384.549 4.435 0 40 GIAB O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1 16841428 ICRLXSYTBRLEDS-UHFFFAOYSA-N 396.422 4.405 0 40 GIAB Cc1cccc(Cc2c(C)nc(Nc3nc(C)c4ccc(C)cc4n3)[nH]c2=O)c1 17879145 MSAZPFJPCOEUIT-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB Cc1nccc(-c2cccc(-c3noc(CN(C)CCc4ccccc4)n3)c2)n1 19287576 QTLQWFLGLXWKHG-UHFFFAOYSA-N 385.471 4.177 0 40 GIAB Cn1cc(-c2csc(NC(=O)COc3ccccc3)n2)c(-c2ccccc2)n1 19697086 BKJLCVLYSRCCFW-UHFFFAOYSA-N 390.468 4.228 0 40 GIAB COc1ccccc1OCCn1c(=N)n(Cc2ccccc2F)c2ccccc21 19900347 NIJSYCSFXQGASQ-UHFFFAOYSA-N 391.446 4.197 0 40 GIAB C[C@H](OC(=O)c1ccc2nc(N)sc2c1)C(=O)Nc1cccc2ccccc12 23741850 BVHQOYKFJZRFHP-LBPRGKRZSA-N 391.452 4.216 0 40 GIAB COc1ccc(CCC(=O)N2CCC(C(=O)c3ccc(C)cc3C)CC2)cc1 24452544 SCOHGPNIGJVCDU-UHFFFAOYSA-N 379.500 4.366 0 40 GIAB CC(C)C(=O)Nc1cccc(CNC(=O)c2csc(-c3ccsc3)n2)c1 24747425 YOGNYXYEEWOMFG-UHFFFAOYSA-N 385.514 4.396 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N1CCC[C@H]1c1nnc2ccccn12 29076050 PHAXWEKHXWGXII-ZDUSSCGKSA-N 395.513 4.200 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(OC(=O)c2cncn2-c2ccccc2)cc1 29468246 JSQCYLODHDHYJT-UHFFFAOYSA-N 386.382 4.462 0 40 GIAB C[C@]1(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)CC1(Cl)Cl 29615294 VAOCCTPZWDNQDV-QGZVFWFLSA-N 397.281 4.333 0 40 GIAB COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@H](C)[C@@H](C)C2 31169953 PDDXWOMYBJCSQB-RYUDHWBXSA-N 386.444 4.185 0 40 GIAB biogenic,in-vitro NC(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 32738113 YMMMBWUWZMFRTM-UHFFFAOYSA-N 392.381 4.049 0 40 GIAB O=[S@@](Cc1csc(-c2ccccc2)n1)Cc1nc(-c2ccccc2)no1 32801407 LLKDGIRVGRULNX-AREMUKBSSA-N 381.482 4.309 0 40 GIAB Cc1ccc2nc(-c3cc4cccc(C)c4[nH]c3=O)c(NC[C@@H]3CCCO3)n2c1 35312114 UVVDFUKZZNNZBG-KRWDZBQOSA-N 388.471 4.051 0 40 GIAB COc1ccc(CN(C)C(=O)CN(C)Cc2ccc3ccccc3c2)cc1F 39987557 DTIYQTNOZFYQKV-UHFFFAOYSA-N 380.463 4.078 0 40 GIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)c(C)c12 44755708 ZKRQRNAGKGLMQJ-UHFFFAOYSA-N 396.472 4.292 0 40 GIAB Cc1nc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)nn1-c1ccc(F)cc1 46654520 UEGJTPGFVPWGAE-UHFFFAOYSA-N 393.422 4.406 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1ccccc1SC(F)F 47749817 MFZLPJASCCTSME-UHFFFAOYSA-N 398.406 4.371 0 40 GIAB Cc1ccccc1-c1nc(-c2cn(CC(=O)Nc3cccc(Cl)c3)cn2)no1 49420729 YSUVAXMSOUIPPU-UHFFFAOYSA-N 393.834 4.201 0 40 GIAB COc1cc(C(=O)N2c3ccccc3C[C@H]2C)ccc1OCc1c(C)noc1C 50078722 YDDZDGQBCXAQFS-CQSZACIVSA-N 392.455 4.470 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@H]1c1cccc(Br)c1 55785506 AIIQBUFGHMVUBE-KRWDZBQOSA-N 377.282 4.350 0 40 GIAB Cc1nc2ccc(C(=O)N[C@@H](c3ccc(F)cc3)[C@@H]3CCCO3)cc2nc1C 55945362 LGSGLYCNNQVDSU-SFTDATJTSA-N 379.435 4.036 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC1 65924663 CHVQZKJFFFAUED-LPOKXYRGSA-N 376.541 4.061 0 40 GIAB Cc1cc2nc(SCC(=O)Nc3c(C)cccc3C)n(CC(C)C)c(=O)c2[nH]1 67237721 VCNCDJJHZXEMGR-UHFFFAOYSA-N 398.532 4.037 0 40 GIAB COCCC(=O)N1CCC[C@@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 72353914 WEVUTFKKJJEXQP-LJQANCHMSA-N 386.923 4.377 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 72354695 OMDLZMKEVUGLCJ-FQEVSTJZSA-N 390.462 4.161 0 40 GIAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC(C)C)cc1 79190098 PDAJCOOBOKIHRV-RXVVDRJESA-N 394.423 4.036 0 40 GIAB biogenic Cc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 89629694 SEAOWKDRSVRJQO-UHFFFAOYSA-N 395.480 4.348 0 40 GIAB COc1ccc(SCC2CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc1 90608278 ZBSKJGXINVDRTA-UHFFFAOYSA-N 384.545 4.406 0 40 GIAB COc1ccccc1N(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95951188 IHVDNGHMSDWYLF-UHFFFAOYSA-N 377.322 4.041 0 40 GIAB COCCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1 96154662 YTLIFDJNBWEYQD-UHFFFAOYSA-N 397.431 4.134 0 40 GIAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2cc(OC)c(OC)cc2C)cc1 100765635 NLTCMKPUGAGDDB-WOJBJXKFSA-N 397.515 4.035 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 102301563 CYQSUAAOZKUPHT-IRXDYDNUSA-N 394.858 4.356 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 222504733 JOOFAHSHVQRDPG-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OC)cc1 222887594 IERFRDPRLQZNCN-LEWJYISDSA-N 392.528 4.263 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)Cc1ccc(Cl)cc1F 223867889 HUJHTRIZDDMXCY-QGZVFWFLSA-N 377.843 4.449 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1COc1ccccc1 224088708 RQOAXWDOXMNEKC-UHFFFAOYSA-N 377.396 4.255 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccccc1CN1CCCCC1 224840717 FTZBNSCPXSFGRJ-OAQYLSRUSA-N 384.495 4.285 0 40 GIAB CN1CCC(Oc2ccc(CNC(=S)Nc3cccc(Cl)c3)cc2)CC1 225771991 YAVLXQPOPGWGCX-UHFFFAOYSA-N 389.952 4.300 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257233435 GPGDLCNXLIFLKD-SFHVURJKSA-N 382.851 4.076 0 40 GIAB O=C1c2cccn2[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2N1Cc1cccs1 306130391 JETNDUFLAOUMLD-VQTJNVASSA-N 397.931 4.285 0 40 GIAB CCN(C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2)c1ccccc1 408546327 GTCJSDTWVHMAIS-UHFFFAOYSA-N 381.423 4.129 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2Cl)CC1 408629221 QINUPQWGDRKKJY-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB C[C@@H]1CCCCN1CCOc1ccccc1-c1nc(COCC(F)(F)F)no1 585083962 AKFMBFVZIVQUFG-CQSZACIVSA-N 399.413 4.069 0 40 GIAB CCCCN(C)C[C@@H]1[C@H](CC)CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]1CO 1772594981 MPWWHQPGKNNPLI-IDHHARJASA-N 399.938 4.062 0 40 GIAB Cc1cc(OCC2CCN(C(=O)c3cccc(Br)c3)CC2)ccn1 1775968034 KEBPPVKPLBAWHH-UHFFFAOYSA-N 389.293 4.084 0 40 GIAB Cc1ccc(Br)cc1C(=O)N1CCC[C@@H](COc2ccncc2)C1 1775970993 LNZCOXWBCOZSKZ-OAHLLOKOSA-N 389.293 4.084 0 40 GIAB Cc1ccc(C(=O)c2cn(C[C@H]3CCCOC3)c3ccc(F)cc3c2=O)cc1 1889046135 PTTWUULZGAWBQS-MRXNPFEDSA-N 379.431 4.107 0 40 GIAB COc1ccc(NC(=O)c2cccc(NC(=O)[C@@H](C)Oc3ccccc3)c2)cc1 713046 OJPCEQFUHMLGAE-MRXNPFEDSA-N 390.439 4.354 0 40 GIAB CCOC(=O)[C@@H]1CCCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)C1 1340724 BFBLOMZCCUOYSR-MRXNPFEDSA-N 398.894 4.138 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccn1 1362623 OCQZTPLWFRRDNS-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB Cc1cccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)c1 2179479 PNRFEJRZLWYPPP-UHFFFAOYSA-N 390.508 4.158 0 40 GIAB CCCCOC(=O)c1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 2534686 VGBJBXWYEXVDSD-UHFFFAOYSA-N 376.474 4.336 0 40 GIAB CCn1nc(C(=O)Nc2ccc3nc(SC)sc3c2)c2ccccc2c1=O 2627835 IPASBDUSNNTAGX-UHFFFAOYSA-N 396.497 4.000 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3ccccc3c2=O)cc1 2691845 AUJLBKZCVQNLIS-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncn(Cc2ccccc2F)n1 2809098 YNDRDLQMIGJOSK-UHFFFAOYSA-N 380.210 4.416 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)cc2)n1 3351467 MDUMJZFXHUTJHE-UHFFFAOYSA-N 398.846 4.366 0 40 GIAB COc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 3359755 ZOVTYCJMRDHEBQ-QGZVFWFLSA-N 382.485 4.060 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 3553604 PZLKSBCSTKHDCO-MRXNPFEDSA-N 388.533 4.483 0 40 GIAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)[C@@H]1COc2ccccc2O1 4088528 GSADNJOZEXKTBS-HNNXBMFYSA-N 395.465 4.198 0 40 GIAB aggregator CN(C)CCN(C(=O)c1ccc(F)cc1)c1nc2ccc(Cl)cc2s1 4359179 CLJWSXLONNOGLU-UHFFFAOYSA-N 377.872 4.297 0 40 GIAB Cc1ccccc1CSc1nnc2ccc(-c3ccc4c(c3)OCO4)nn12 4376724 CFAHPRFBEPEDRM-UHFFFAOYSA-N 376.441 4.121 0 40 GIAB O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1ccccc1Br 4525889 RXRCDNPPICNSFS-UHFFFAOYSA-N 378.310 4.164 0 40 GIAB CCCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 4539076 WMDBAXSIDRCBOP-UHFFFAOYSA-N 388.393 4.044 0 40 GIAB Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc(F)cc1 4585427 HGJCYOLLUUGKFV-UHFFFAOYSA-N 387.414 4.394 0 40 GIAB COC(=O)[C@@H](C)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1 4586199 UKKXIYHOURZRNL-GFCCVEGCSA-N 394.379 4.155 0 40 GIAB biogenic Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(Cc2ccccc2)s1 4696195 KQOLLTFDVRSTET-UHFFFAOYSA-N 376.441 4.345 0 40 GIAB COCCN(Cc1cc2ccc(OC)cc2nc1Cl)C(=O)c1cccs1 4880990 KNXHXYVKNRVHOM-UHFFFAOYSA-N 390.892 4.247 0 40 GIAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1 5075549 MXVSCPBZNAOEIN-UHFFFAOYSA-N 392.480 4.146 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)no1 5246914 SHWGVNZODJDIGH-SFHVURJKSA-N 392.798 4.493 0 40 GIAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)c1c[nH]c2ccccc12 6000879 VBOFKTGOJFZWDF-LBPRGKRZSA-N 394.452 4.030 0 40 GIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 6054030 UEWUSIWKRZSKPH-SFHVURJKSA-N 381.234 4.490 0 40 GIAB O=c1c2c3c(sc2ncn1Cc1ccccc1Br)CCCC3 6087726 PXHJIQHEVGDKAM-UHFFFAOYSA-N 375.291 4.148 0 40 GIAB Cc1cccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccccc2)c1 6967825 UHTQAKRSSLABJG-UHFFFAOYSA-N 380.517 4.107 0 40 GIAB COc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7166371 PKYZACCDFGPDPS-AWEZNQCLSA-N 383.444 4.108 0 40 GIAB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 7389477 NZPRJBYUZFOIMJ-UHFFFAOYSA-N 395.768 4.016 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)cc1C 7471417 QWXNLCVPUDETTQ-GOSISDBHSA-N 378.453 4.147 0 40 GIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Br)cc2)CC1=O 7881950 DWFDBLBWEYCSNE-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1c2ccccc2cc2ccccc12 8477174 VJHUIZUMLRLSMH-KGENOOAVSA-N 384.435 4.397 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccccc1-c1ccccc1 8719518 PEHHXHHGNUYJBA-UHFFFAOYSA-N 375.424 4.120 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc3ccccc3o2)c1 8941685 ZPJVSMURBQHTGZ-QGZVFWFLSA-N 398.484 4.301 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 8961033 RVPUBHCYZRTNQB-UHFFFAOYSA-N 394.452 4.178 0 40 GIAB CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1OC 9158730 WHRVPRNTFSSIKH-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC=C(c2ccccc2)CC1 9503299 FFPHPAGQWPPBNG-UHFFFAOYSA-N 394.478 4.409 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2)ccc1NS(C)(=O)=O 10315140 JISGVNLZEVXBKX-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc(C)c(F)c3)CC2)c(OC)c1 11918892 AOPVRSMXLZOUEX-UHFFFAOYSA-N 385.435 4.089 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(C)nc2c1CCC2 12016763 HDGVTQXWRMZCGY-SNVBAGLBSA-N 377.897 4.055 0 40 GIAB CCCC(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12242060 XYJVEYUYVOKWBU-UHFFFAOYSA-N 383.517 4.262 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCn1c(C(F)(F)F)nc2ccccc21 12371083 IGPWMIRBYNSRJC-UHFFFAOYSA-N 397.784 4.147 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(F)c(F)c1)O[C@@H](C)C2 12562564 PTZNTNIATGHFIK-NWDGAFQWSA-N 376.403 4.126 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cc(-c2nc3ccccc3s2)nc2ccccc12 12850598 JFEVWMKQSRTXFF-AWEZNQCLSA-N 389.480 4.420 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(C)c(C)c4)CC3=O)c2c1 12866434 DPHUXZYTEATRPY-LJQANCHMSA-N 389.499 4.123 0 40 GIAB Cc1ccc(NC(=O)CSc2nncc3ccccc23)c(Br)c1 12907898 BARRIWJHCNWOFN-UHFFFAOYSA-N 388.290 4.432 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)Cc1c(Cl)cccc1Cl 12919251 QPVIYNPMJSTFKD-UHFFFAOYSA-N 378.255 4.302 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N(C)[C@@H](C)c3ccccc3)ccc2c1 12921222 NGJJQYPKKYPVPK-SFHVURJKSA-N 376.500 4.500 0 40 GIAB Cc1cccc2c(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)cnc12 13005262 MVDAOMIYUDHZFG-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB Cc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@H](c1ccco1)C3 14607709 PAAMKHGPWCKNKP-CYBMUJFWSA-N 378.819 4.259 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2nn(C)cc2-c2onc(C)c2C)cc1 19209650 KPBYEPHWBFGMDE-HXUWFJFHSA-N 392.503 4.297 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(Cc4cnc(C)nc4)C3)noc2n1 19568941 DOGGOEDFMQCGRT-AWEZNQCLSA-N 391.397 4.028 0 40 GIAB CC(C)(C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(F)c1 19718512 CKZBOIAOMXXFJH-UHFFFAOYSA-N 377.843 4.234 0 40 GIAB CCCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc21 20636565 HDCCNIJEZHBGDA-XMMPIXPASA-N 383.451 4.369 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3cnn(-c4ccccc4)c3)n2)C1 22295436 DPSBJBIVVFTDOI-HOTGVXAUSA-N 395.532 4.059 0 40 GIAB COc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccc(C)nc3)n2)cc1 22464425 KMUXMDALTZOAMU-UHFFFAOYSA-N 386.411 4.368 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n[nH]1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 22546205 WLFTXDLEQMNONU-SSDOTTSWSA-N 390.818 4.474 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cccc(OCc2cn3ccccc3n2)c1 22739104 BLOJTDCSYXLBSV-UHFFFAOYSA-N 379.366 4.444 0 40 GIAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21 23382345 OHARCWDMKSFNPP-HXUWFJFHSA-N 388.471 4.204 0 40 GIAB O=S(=O)(c1ccc(Br)cc1Cl)N(C1CCCC1)C1CC1 24687120 DVOSBLSIAAMBRY-UHFFFAOYSA-N 378.719 4.198 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cccc(Br)c2)C2CC2)c1 25804025 SDSGNAABWPCBGV-UHFFFAOYSA-N 390.277 4.271 0 40 GIAB O[C@@H](COc1cccc2ccccc12)CN1CCN(c2ccc(Cl)cc2)CC1 29589831 LNTLXTBBTXSOSV-OAQYLSRUSA-N 396.918 4.055 0 40 GIAB CCCCn1c(SCC(=O)Nc2sccc2C(=O)OCC)nc(C)c1C 29627638 SKOVWLXWWKLDDQ-UHFFFAOYSA-N 395.550 4.269 0 40 GIAB C[C@H](C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2F)c1)n1cccn1 32832826 MZPLPRPTHAQYAZ-GFCCVEGCSA-N 386.814 4.128 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1 32929734 YGSHZVZMYQRQQK-QGZVFWFLSA-N 387.545 4.119 0 40 GIAB Cc1ccc(CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1 33735091 GSQKWDHSLUMPBW-MRXNPFEDSA-N 380.517 4.215 0 40 GIAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)c1ccc(N2C(=O)CCC2=O)cc1 40118508 BHVCCJQDHJTXLA-JOCHJYFZSA-N 394.446 4.140 0 40 GIAB CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1ccc(Br)o1 40150130 UJPPQHLQIGYAMX-UHFFFAOYSA-N 388.265 4.137 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)NCCSC2CCCC2)C[C@H](C)O1 47809780 OXEBFLWQZXIAJM-HOTGVXAUSA-N 377.554 4.098 0 40 GIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@@H](O)c1ccc2c(c1)OCO2 48300950 FBDWXMCPIUONOI-GOSISDBHSA-N 385.847 4.494 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N3CCN(c4ccccc4)CC3)c2)oc1C 56730310 MLHANJHYMHGCMT-UHFFFAOYSA-N 376.460 4.313 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nc2ccsc2c1=O 57425281 JTNNOBXSKZLOEJ-UHFFFAOYSA-N 387.530 4.216 0 40 GIAB O=C(NCc1cccc(NC(=O)N2CCCC2)c1)[C@H]1CCCc2ccccc21 58167644 KXQWBTQJOKZOJC-NRFANRHFSA-N 377.488 4.051 0 40 GIAB COc1cc(-n2cccc2)c(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1 58192172 PWRYWSJLVXFUIH-UHFFFAOYSA-N 383.835 4.350 0 40 GIAB O=C1C[C@H](c2ccc(OCc3ccccc3F)cc2)c2snc(C(=O)O)c2N1 66091683 SAFAOAXHHONNCN-CQSZACIVSA-N 398.415 4.034 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1[C@@H](C)CC 67238788 FEKNFIKTVBCJML-AWEZNQCLSA-N 398.532 4.297 0 40 GIAB O=C(NC1CCCCCC1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 67261695 SWBNYFSVYWBUKE-UHFFFAOYSA-N 395.894 4.435 0 40 GIAB O=C(c1cnc(-c2ccccc2F)s1)N(C[C@@H]1CCCO1)[C@H]1CCSC1 67547963 WQSZCOASBHDURB-KBPBESRZSA-N 392.521 4.076 0 40 GIAB Cn1nccc1[C@H]1CCCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1 71817053 SGDYUIANSBZHNV-SFHVURJKSA-N 396.922 4.427 0 40 GIAB CCc1onc(C)c1-c1nc(NCCc2ccncc2)ncc1-c1ccncc1 72342885 FLYIPRFDMQXVCT-UHFFFAOYSA-N 386.459 4.114 0 40 GIAB O=C(CN1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1)N1CCCCC1 72348710 HVMCYXPCVPXYHH-UHFFFAOYSA-N 395.522 4.003 0 40 GIAB O=C(c1cnccn1)N1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72349225 VHOHXDCCKBAQEJ-UHFFFAOYSA-N 392.890 4.136 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 72349842 WFWNHRHHYDGBMN-UHFFFAOYSA-N 377.513 4.457 0 40 GIAB Cn1nc(-c2ccccc2Cl)cc1C(=O)NCCc1c[nH]c2ccccc12 72405493 CTKYWVGUDQULRP-UHFFFAOYSA-N 378.863 4.194 0 40 GIAB CC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 80345810 NLEQVTAPRLRUBU-IBGZPJMESA-N 387.545 4.357 0 40 GIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC[C@@H]1C(C)C 84456560 ZJRUOIRGPLLHCD-OAHLLOKOSA-N 381.398 4.160 0 40 GIAB O=C(NCc1nccn1Cc1ccccc1)c1ccc2[nH]c3c(c2c1)CCCC3 89841120 WUAUCYZKURONSA-UHFFFAOYSA-N 384.483 4.222 0 40 GIAB CCOc1ccc(S(=O)(=O)NCc2cccc(Oc3ccccn3)c2)cc1C 96382789 JPKAZEZFRMHPIJ-UHFFFAOYSA-N 398.484 4.060 0 40 GIAB CO[C@H](CNC(=O)CCc1ccccc1Br)c1cccc(F)c1 96388340 AJRYAZFSZQOOGE-QGZVFWFLSA-N 380.257 4.025 0 40 GIAB C[C@@]12CC[C@H](C[C@@H]1C(=O)NC1CCCCCC1)[C@]1(C2)NC(=O)c2ccccc2N1 100117184 FPXHHXMDWZMCJP-QLCLTIAVSA-N 395.547 4.204 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O 102722741 SYBDVGVMJKJPBQ-AKIFATBCSA-N 398.462 4.355 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC(n4ccnc4)CC3)cn2)cc1 105354369 GUYPFOBBLXRYAQ-UHFFFAOYSA-N 377.448 4.248 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 219604574 JXZGDJSMRZCGEU-IFXJQAMLSA-N 377.868 4.090 0 40 GIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cl)c2)CC1 219993344 KHZDSVDTNWZELL-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222552530 IKDMHGCTEZMLLQ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)c(C)c1 222799716 CMVNWZUOGGLYCH-NHCUHLMSSA-N 376.529 4.482 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(F)ccc1OC)c1ccc2c(c1)CCCC2 223131232 SKYKSMQHMCEFCH-SFHVURJKSA-N 377.481 4.143 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223806118 HLIHXAIUHZLSBV-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CN(C)CCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225404205 SKGJQMMXVSJUHN-UHFFFAOYSA-N 383.561 4.063 0 40 GIAB O=S(=O)(NCc1ccnc(-c2cccs2)c1)c1ccc2c(c1)CCCC2 225653080 HYZGGNOOEOMSCN-UHFFFAOYSA-N 384.526 4.167 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(C)c(O)c(Br)c1 226243270 LWMQIZOUMJKCGA-UHFFFAOYSA-N 384.657 4.442 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(C)c3nc(NN)sc3c2)c1 226313264 KGTXWAGKEGKZHU-UHFFFAOYSA-N 384.505 4.340 0 40 GIAB FC(F)(F)c1ccccc1Cc1cccc([C@H]2CN(CC3CC3)CCO2)n1 257235032 GWDKMKLHMZYKIQ-HXUWFJFHSA-N 376.422 4.475 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)N1CCCCC1 408626284 VSLTXGZGYLQXPS-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)CCc2ccccc2)c(=O)c2cc(Cl)ccc21 408713438 YSUIBGZJSDVSFJ-HNNXBMFYSA-N 382.891 4.426 0 40 GIAB Cc1ccc(-c2nnc(-n3[nH]c(=N)nc3-c3ccccc3)c3ccccc23)cc1 408721598 JSLFIHSAUGJAKC-UHFFFAOYSA-N 378.439 4.265 0 40 GIAB Cc1cc(O[C@@H]2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1 575607562 CWEDBAUGXKUYKO-CQSZACIVSA-N 393.459 4.092 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N[C@H]1CCN(Cc2ccsc2)C1 1775967043 CFUPEOGJTQLLLB-HNNXBMFYSA-N 383.344 4.378 0 40 GIAB COc1cc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc(OC)c1OC 819168 CRTPHNUPJLFJKO-UHFFFAOYSA-N 381.476 4.342 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)cc1 886756 NRDVZAZQEPQUAK-VFNWGFHPSA-N 398.532 4.176 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)c1 1093809 ODASYTVILVIWRG-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB COc1ccc2c(COC(=O)c3cccc(Cl)c3Cl)cc(=O)oc2c1 2653145 IOGQDJYHOSJBRW-UHFFFAOYSA-N 379.195 4.465 0 40 GIAB COc1ccc(C(=O)N[C@H](Nc2ccc(Cl)cc2)C(=O)c2ccccc2)cc1 2682441 ZVWWRZARDKRIEH-NRFANRHFSA-N 394.858 4.400 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(C)c1 3297740 YOZMFRTZEUPAMP-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)C(C)C)c1 3412538 YIPDKDXCDJLFNV-SFHVURJKSA-N 392.421 4.085 0 40 GIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1csc2c1CCCC2 3450517 FLABJUCKOMGMHU-UHFFFAOYSA-N 397.540 4.265 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nnc(-c3ccccc3C)s2)cc1OC 4087701 RBHYEYVVSFRBGI-PKNBQFBNSA-N 381.457 4.183 0 40 GIAB Cc1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)c(C)c1 4302049 PSVMLCVGIHUKHI-AQTBWJFISA-N 380.469 4.369 0 40 GIAB C[C@H](NC(=O)COC(=O)c1ccc2ncsc2c1)C12CC3CC(CC(C3)C1)C2 4546312 FVNDDFPFSNQXOQ-QRYOHXEKSA-N 398.528 4.174 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@H](C)CC(=O)NCc2ccc3c(c2)OCO3)cc1 4699438 ZKKSWSCBAKGEJE-MRXNPFEDSA-N 396.487 4.210 0 40 GIAB Cc1nn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1Br 4881546 ATDNOLNPDXQFRN-UHFFFAOYSA-N 387.159 4.320 0 40 GIAB CCn1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c2ccccc21 4933333 HBWWMKHDWJROSE-MHWRWJLKSA-N 386.473 4.039 0 40 GIAB CCn1c(COc2cccc3ccccc23)nnc1SCCN1CCCC1 4936931 JBLKHXMIKCEJAX-UHFFFAOYSA-N 382.533 4.218 0 40 GIAB COc1ccc(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)cc1 5025740 GJLZJBYLAYRUNN-UHFFFAOYSA-N 380.473 4.099 0 40 GIAB CCCCCCOC(=O)c1c(N)n(C[C@@H]2CCCO2)c2nc3ccccc3nc12 5047178 MFVVOMCDXQGXSY-HNNXBMFYSA-N 396.491 4.083 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccccc1Cc1ccccc1)CC2 5345291 DWCVXLMQMSATGU-UHFFFAOYSA-N 387.479 4.493 0 40 GIAB CC1CCN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)CC1 5346422 WRAQALCCSIGNHR-UHFFFAOYSA-N 377.440 4.097 0 40 GIAB biogenic CCc1cccc2c(C(=O)CSc3nnnn3-c3ccc(C)cc3C)c[nH]c12 5414558 FJZZLHMZBAXPGW-UHFFFAOYSA-N 391.500 4.298 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1cccnc1 5516501 SVZOSHLYFPVVAZ-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB COc1ccccc1CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 5578836 SYJASLOSJZXASR-UHFFFAOYSA-N 389.477 4.159 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 5728008 KMPYZMADOBAGJB-UHFFFAOYSA-N 383.473 4.251 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(Cl)c1 6272360 RAPADRWKCBYCIQ-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(OCC)cc1 6753238 PDEZOOWNPXXBBU-QFIPXVFZSA-N 391.471 4.445 0 40 GIAB O=C1Nc2ccccc2N2[C@H]1CC(=O)N(c1ccccc1)[C@@H]2c1ccc(F)cc1 6832094 SOPMHGITVROBIP-REWPJTCUSA-N 387.414 4.089 0 40 GIAB COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(C)c4ccccc43)c2C)cc1 6961577 FTGAHOVWOYGLRU-KGENOOAVSA-N 386.451 4.398 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc(C)cc1 7308873 CDBMLLHFCOOEGG-OAHLLOKOSA-N 398.322 4.196 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc2c1OCCO2 7363908 POPAZWZNWTWBNI-QFIPXVFZSA-N 388.423 4.238 0 40 GIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1)c1cccs1 7913895 KDIKRIOQUBAZDP-IBGZPJMESA-N 389.480 4.209 0 40 GIAB C[C@@H](Sc1nnc(COc2ccccc2F)n1N)c1ccccc1Cl 8132007 PSGGETBDUXCSSN-LLVKDONJSA-N 378.860 4.217 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(F)cc1Br 8265764 TWAYWGZQWJBKHW-UHFFFAOYSA-N 379.254 4.470 0 40 GIAB Cc1ccc(CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1 9110714 SGMLDNAJORKNHS-UHFFFAOYSA-N 396.907 4.303 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OCC(=O)Nc3cccnc3Cl)cc2)c1 9216725 NTDVRLWNZWDTEF-UHFFFAOYSA-N 395.846 4.313 0 40 GIAB C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 10967811 RHCHTAZOLKTJGZ-KRWDZBQOSA-N 393.508 4.177 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(F)cc1 11219624 YLFLQEXLOGYSDV-AWEZNQCLSA-N 390.462 4.448 0 40 GIAB CC[C@H](NC(=O)COc1ccc(C(C)=O)cc1OC)c1ccc(Cl)cc1 11738054 AWZHPRQISOROSP-KRWDZBQOSA-N 375.852 4.198 0 40 GIAB Cc1ccc2c([C@@H](O)CN3CCC[C@@](O)(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 12251876 IDAUMPJXIODEOO-UPVQGACJSA-N 396.506 4.331 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2ncc(-c3ccc(F)cc3)[nH]2)cc1 12531958 UJBGLZQXQFHBKC-CYBMUJFWSA-N 385.464 4.021 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(F)cc1F)O[C@H](C)C2 12586193 QHPLFDUNBDIBCQ-NEPJUHHUSA-N 376.403 4.126 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](C)c1ccccc1Cl 12780831 CWVJNCWSWXSIBD-CYBMUJFWSA-N 381.863 4.203 0 40 GIAB COc1ccc2c(COC(=O)C3(c4ccccc4)CCCC3)cc(=O)oc2c1 12785453 IZPHJQVNMQBCLC-UHFFFAOYSA-N 378.424 4.357 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(Cl)c1Cl 12899911 XFYGTXRTYWQONR-GFCCVEGCSA-N 375.259 4.407 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cccc(F)c2)cc1 12980689 RMQKUMIUGLDABL-UHFFFAOYSA-N 384.480 4.104 0 40 GIAB CCOc1ccc(NC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1 13538348 QWUBUAYKJOBWJU-UHFFFAOYSA-N 388.431 4.142 0 40 GIAB CC1CCN(C(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)CC1 13579629 DVKSEMSVIQZXDQ-JCMHNJIXSA-N 387.483 4.197 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 15019525 KUXHSXUZEHZBPL-ZBFHGGJFSA-N 398.532 4.498 0 40 GIAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4nc5ccccc5n4C(C)C)C[C@H]32)nc1 19215944 UYHFNTDZOHGJGU-GLDPYIMESA-N 390.531 4.050 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1cccc(F)c1F 19238581 LPORQEYGYPXPJM-UHFFFAOYSA-N 380.504 4.059 0 40 GIAB CC(C)n1c(CN2CCC(n3c(=O)oc4ccccc43)CC2)nc2ccccc21 19454741 BRLGTBAKKPTTQA-UHFFFAOYSA-N 390.487 4.362 0 40 GIAB C[C@H]1Cc2cc(CC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)ccc2O1 19498074 LGXCMEYFMBHVIO-FUHWJXTLSA-N 383.463 4.009 0 40 GIAB O=C(NCc1cccc(CN2CCCC2)c1)c1cc(-n2cccn2)ccc1Cl 19715192 PVMGRCQBDQELBZ-UHFFFAOYSA-N 394.906 4.052 0 40 GIAB Cn1cnc2ccc(NC(=O)CC3CCN(C(=O)CC4CCCCC4)CC3)cc21 19748336 WFMPVLDEOQFBMA-UHFFFAOYSA-N 396.535 4.111 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2 21580552 OXVPJFKRGSAOKV-UHFFFAOYSA-N 387.395 4.220 0 40 GIAB CC(C)[C@@H](C(=O)Nc1ccc(OCC(=O)N(C)C)cc1)c1ccc(Cl)cc1 23136931 XEVDVNCVBDSGLY-HXUWFJFHSA-N 388.895 4.185 0 40 GIAB C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccccc2F)CC1 23697962 LFHRDSCCHHUVLD-AWEZNQCLSA-N 386.858 4.412 0 40 GIAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1nc(-c2cccs2)cs1 25319336 HPSFINFKXGRJAA-UHFFFAOYSA-N 399.497 4.016 0 40 GIAB CC[C@H](NC(=O)c1cccc(C[S@](C)=O)c1)c1ccccc1OC(F)F 27355766 AUJLJVYEHNBNPX-YHAMSUFESA-N 381.444 4.048 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1cc(-c2ccccc2)n[nH]1 28244310 IBBBJLWBAMTBQU-SNVBAGLBSA-N 397.788 4.454 0 40 GIAB O=C(CN(Cc1ccc(C(F)(F)F)cc1)C1CC1)Nc1ccc2c(c1)OCO2 32777437 VKQFWHHITKBADL-UHFFFAOYSA-N 392.377 4.037 0 40 GIAB O=C(CCC(=O)c1cccs1)NCc1ccc(OCc2cccnc2)cc1 32930322 VETCLOQEHXQQCK-UHFFFAOYSA-N 380.469 4.001 0 40 GIAB COc1ccc(CN2[C@H](c3ccc(F)cc3)Nc3ccccc3S2(=O)=O)cc1 32986922 NUJVHCYJEMWKHN-OAQYLSRUSA-N 398.459 4.150 0 40 GIAB O=C(Nc1cccc2ncccc12)c1ccccc1SCC(=O)N1CCCC1 32995939 AFPXULKGGAKFSP-UHFFFAOYSA-N 391.496 4.202 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2ccc(C)c(C)c2[nH]1 33064032 YPJTYKHUOBCQSJ-UHFFFAOYSA-N 396.512 4.334 0 40 GIAB Cc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=S)NCc2ccco2)C3)cc1 35291791 YQTFZQJPDBNJHZ-IHWFROFDSA-N 383.561 4.138 0 40 GIAB CC(=O)c1csc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)n1 40131710 STFSHIAZQHFZRN-UHFFFAOYSA-N 397.504 4.284 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)nc2)cc1 44626019 VWMFKYWTUKQPJL-INIZCTEOSA-N 398.507 4.234 0 40 GIAB Cc1cc2ncn(C[C@@H](O)CSc3nnc(C4CCCCC4)o3)c2cc1C 51205399 JLWJHQHMAHYVBK-MRXNPFEDSA-N 386.521 4.237 0 40 GIAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CCCc2ccc(F)cc21 58407108 BTPFHPNHODUYPY-UHFFFAOYSA-N 383.398 4.317 0 40 GIAB CC(C)c1nnc2c(SCC(=O)Nc3ccccc3F)nc3ccccc3n12 64949180 MQPUAGCZLDWBRL-UHFFFAOYSA-N 395.463 4.271 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(F)cc1F 69230824 QJEOURIALAUIGQ-YWZLYKJASA-N 388.458 4.295 0 40 GIAB Cc1ccc(-c2cccc(C[C@@]3(C(=O)N(C)C)CCN(C(=O)C(C)C)C3)c2)cc1 72390548 NOFVTMNTDWOMKY-VWLOTQADSA-N 392.543 4.167 0 40 GIAB O=C(N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1)C1(c2cccs2)CCCC1 77197831 XLLXZOXSGRDSKB-LBPRGKRZSA-N 399.438 4.368 0 40 GIAB CCCCCc1sc(NC(=O)/C=C/c2csc(C)n2)c(C(N)=O)c1C 79094950 PEBKBNYCYKZNCP-CMDGGOBGSA-N 377.535 4.305 0 40 GIAB Fc1ccc(OCc2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1 80346479 VAKGFNKWBCVALW-UHFFFAOYSA-N 384.480 4.372 0 40 GIAB CCOC(=O)c1cc(-c2csc(N)n2)ccc1OCc1ccc(OC)cc1 85397579 MEHUQUQEWCRDDL-UHFFFAOYSA-N 384.457 4.157 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](N)c1cccc(Br)c12 91302709 NIBUWELKNQAJIR-CQSZACIVSA-N 381.314 4.121 0 40 GIAB Cc1nnc(-c2cccc(NC(=O)c3ccc(-c4ccccc4F)o3)c2)n1C 95430963 ZTEVXYLMTWIXPM-UHFFFAOYSA-N 376.391 4.442 0 40 GIAB CC(C)N(C(C)C)S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 98072815 IZAAYJVESQWYJJ-UHFFFAOYSA-N 388.249 4.275 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)/C=C/c1ccccc1)C2 100425919 ZOYZRUZZBHQKFV-PNVKXUSSSA-N 390.527 4.410 0 40 GIAB COc1ccccc1[C@@H]1C2=C(O)C[C@H](c3ccc(F)cc3)CC2=Nc2ncnn21 102674883 DZQNTUHMUPBCNG-SPLOXXLWSA-N 390.418 4.491 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1 222582617 DGLSWSLWNGYNBC-UHFFFAOYSA-N 386.517 4.212 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224146467 ATWSQFMVMBLPQA-FQEVSTJZSA-N 380.532 4.117 0 40 GIAB CCc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 224179942 PXWXRUDBKXSHEL-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB CCOc1ccc(S(=O)(=O)N(CC)c2ccc(Br)c(C)c2)cc1 224595669 LEVCMHSWGIXWFE-UHFFFAOYSA-N 398.322 4.371 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224697922 XKUJZGVHBHLINP-HXUWFJFHSA-N 394.559 4.434 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225092394 JXWOAPPWYJMMGY-VQTJNVASSA-N 380.532 4.178 0 40 GIAB COCc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1 225189437 ZZGTURLZDPZRPZ-ZHZULCJRSA-N 392.480 4.304 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 225421407 SWAOMPRINYKXOJ-OALUTQOASA-N 398.572 4.153 0 40 GIAB CO[C@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 225706511 IKEGYNUYICLMJS-LLVKDONJSA-N 399.843 4.086 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NC2CCCCCC2)n1 226010938 RYBMYHGLMXHLTF-GASCZTMLSA-N 375.586 4.277 0 40 GIAB Cc1ccccc1CN1CCO[C@H](c2ccc(Nc3ccc(F)cn3)cn2)C1 257199599 AABJAEJOKCUZDU-NRFANRHFSA-N 378.451 4.241 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(N)=O)CC1 257244328 IKUQDNFWIBCIMS-UHFFFAOYSA-N 378.516 4.036 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](O)c3ccc(-c4ccco4)cc3)oc12 585147953 KDQLWEZFNGCBEO-KRWDZBQOSA-N 377.396 4.165 0 40 GIAB CSCCc1ccccc1NC(=O)N1CCn2c(C3CCCC3)nnc2[C@H]1C 603077264 RNINJYONOYZKMC-OAHLLOKOSA-N 399.564 4.450 0 40 GIAB O=C(CSc1nnc(-c2ccccc2O)o1)Nc1cccc(Cl)c1Cl 862942 HZSWLRMISSYLJF-UHFFFAOYSA-N 396.255 4.480 0 40 GIAB Cc1ccc(C(=O)N/C(=C/c2ccccc2)S(=O)(=O)c2ccccc2)cc1 947923 DMVKHVUNBZBQER-PGMHBOJBSA-N 377.465 4.197 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3cccc(O)c3)c2c1 952883 AFOXFFUMXOQZJI-UHFFFAOYSA-N 380.400 4.037 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 1019991 VETKRHLWBWRSLS-QGZVFWFLSA-N 390.420 4.008 0 40 GIAB O=C(COc1c(-c2ccco2)oc2ccccc2c1=O)OCc1ccccc1 1791315 MKBHXGZDKPKRLN-UHFFFAOYSA-N 376.364 4.175 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCCOC(C)C)c(C)c3cc2c1C 2093773 RBWDEBRMFHPACI-UHFFFAOYSA-N 399.487 4.328 0 40 GIAB biogenic CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C(F)(F)F)cc1 2725781 WHRGEEJZWFGBFP-UHFFFAOYSA-N 386.320 4.084 0 40 GIAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1ccc(F)cc1F 3275713 ZVJCNKGXAYGMBJ-UHFFFAOYSA-N 377.362 4.098 0 40 GIAB O=C(OCCOc1ccc(Br)cc1)c1ccc2ncsc2c1 3479054 BHBYJWDAGHFLHX-UHFFFAOYSA-N 378.247 4.295 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)c(C)c1 4138365 YYLTUWQTNSILHN-UHFFFAOYSA-N 391.500 4.311 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1 4163682 VSOXHBLUULZSGW-UHFFFAOYSA-N 378.428 4.255 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 4374192 VARXRNYXTUJTKY-LBPRGKRZSA-N 382.222 4.060 0 40 GIAB Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)ccc2s1 5189370 YUIXUTZLTNBMPJ-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(C)cc2)cc1OC 5256267 DDPZRUUGSDCQAE-QFIPXVFZSA-N 391.471 4.451 0 40 GIAB CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccccc1OCC 5643162 XIYXXNNFGDFKAH-SJCJKPOMSA-N 375.494 4.123 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)NC(=O)N1 5785133 IFBWAUMUDWTRJW-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)CC1 6517644 COJLVGPNZAUUTN-UHFFFAOYSA-N 389.499 4.243 0 40 GIAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cccc(Cl)c1 6529826 MJDBLXKGQNLCHH-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2ccccc21 6589391 GLDZINGAOHUBMZ-UHFFFAOYSA-N 380.517 4.294 0 40 GIAB CCOC(=O)c1c(NC(=O)Cc2coc3ccc(OC)cc23)sc(C)c1C 6746676 ZCEZGPOVVUCOEO-UHFFFAOYSA-N 387.457 4.478 0 40 GIAB CN(C)C1(CNC(=O)c2ccccc2OCc2ccc(F)cc2)CCCCC1 6862410 HXMLWPOSAHPPNF-UHFFFAOYSA-N 384.495 4.399 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2ccsc2c1=O 6918893 IRLACBVBLKJYDI-UHFFFAOYSA-N 387.530 4.332 0 40 GIAB O=C(COc1c(Cl)cccc1Cl)Nc1ccc(N2CCCC2=O)cc1 7182370 SQOIHNYZYNZDDH-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3ccsc3)n2)cc1 7269313 KYBWIJNQNURJDH-UHFFFAOYSA-N 385.514 4.079 0 40 GIAB O=C(Nc1c(C(=O)c2ccc3c(c2)OCCO3)oc2ccccc12)c1ccco1 7616154 VBFZIWLDDBCUNY-UHFFFAOYSA-N 389.363 4.280 0 40 GIAB biogenic CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 7903272 PDVSOHLICYDLSY-UHFFFAOYSA-N 398.532 4.450 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(COc2ccccc2)cc1 7987620 MNCGGZVOJAUFNR-HSZRJFAPSA-N 386.495 4.270 0 40 GIAB Cc1ccc(C(=O)c2noc(-c3ccco3)c2S(=O)(=O)c2ccccc2)cc1 8302612 VAEQELHMYACLKS-UHFFFAOYSA-N 393.420 4.307 0 40 GIAB Cc1nc(-c2ccc(O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1 8735753 VWPYLFMCRLUGLG-LLVKDONJSA-N 391.349 4.470 0 40 GIAB CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2Oc2ccccc21 8961023 HNDLSTXDXLCDTE-UHFFFAOYSA-N 398.415 4.009 0 40 GIAB O=C1C[C@H](c2cccs2)Cc2c1cnc1[nH]n(-c3ccc(Cl)cc3)c(=O)c21 9420587 DGURBZBVUSCERV-LLVKDONJSA-N 395.871 4.341 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9577573 WLQVVCIEMVSEBM-HNNXBMFYSA-N 399.853 4.451 0 40 GIAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)C(=O)c1ccccc1 9591116 FBBVWYZQQJARPW-QFBILLFUSA-N 387.435 4.007 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2CC(C)C)c1 9594997 JDRDXILEAQPKCQ-MRXNPFEDSA-N 395.532 4.424 0 40 GIAB O=C(NCCc1nnc2ccccn12)c1ccccc1SCc1ccsc1 9690875 KAVQHSARKXQIBU-UHFFFAOYSA-N 394.525 4.056 0 40 GIAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C 10253725 KSIMNOOGQWCRRR-UHFFFAOYSA-N 388.514 4.348 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1Cc1ccccc1 11212244 NHIYRFMIKWJRKS-UHFFFAOYSA-N 398.466 4.178 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1c1ncnc2ccccc12 11247462 URUSLRLFLURLCZ-QGZVFWFLSA-N 386.377 4.256 0 40 GIAB COc1cccc(CNc2ncc(-c3cc(C)no3)c(-c3cccnc3C)n2)c1 12088771 YMLZHJIWIUWBIK-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB COc1ccc(CCNc2c(-c3ccc(F)cc3)nc3cnccn23)cc1OC 12113751 HELVZFSNLRJLQB-UHFFFAOYSA-N 392.434 4.207 0 40 GIAB CC(=O)Nc1cccc(Oc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1 12409919 ODJGSTOXYUVMNG-UHFFFAOYSA-N 379.807 4.195 0 40 GIAB COc1ccc(CNc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 12562926 HAFRXMPIYMYEOE-UHFFFAOYSA-N 385.460 4.088 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)o1 12606741 OQZDWSKFKYPTIK-UHFFFAOYSA-N 377.160 4.379 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 14582590 IXUVVWYIRDHVMM-GFCCVEGCSA-N 389.477 4.376 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1nc2ccccc2s1 15514988 PFUUZMYRKXYJHB-UHFFFAOYSA-N 379.407 4.386 0 40 GIAB COc1ccc(-c2cn3c(CCC(=O)Nc4nc(C)cs4)csc3n2)cc1 16848830 IQQLJFJIVNLNNQ-UHFFFAOYSA-N 398.513 4.408 0 40 GIAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4)nccn3n2)cc1 16954726 RUHYHJRKUUTHKK-UHFFFAOYSA-N 390.468 4.136 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2ccc(N3CCCC3=O)cc2)c1 19551307 VSQBFPFIFQQQKP-OAQYLSRUSA-N 380.488 4.168 0 40 GIAB CNc1cc(CN(C)Cc2ccc(-c3ccccc3)cc2)nc([C@@H]2CCCN2)n1 19759812 TZJWMVIPVWSXTI-QFIPXVFZSA-N 387.531 4.242 0 40 GIAB CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)O)c1 20158165 LSPMYYUEDJLEGE-UHFFFAOYSA-N 384.457 4.411 0 40 GIAB Cc1ccc(NC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1F 22490846 BCYIGPOBYKFZOH-UHFFFAOYSA-N 390.462 4.446 0 40 GIAB CCOc1ccc(NC(=O)CN(C)C(=O)C[C@H](C)c2ccccc2)cc1OCC 23532624 YRYORVUHNHZWEW-KRWDZBQOSA-N 398.503 4.075 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCC[C@@H](c4nc5ccccc5s4)C3)nc12 23989898 FVFNBDCBJJFOCC-OAHLLOKOSA-N 390.512 4.221 0 40 GIAB O=c1c2ccccc2cnn1CN1CCCC[C@H]1c1nc2ccccc2s1 24527702 VITZACVDCPEMOP-SFHVURJKSA-N 376.485 4.191 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(/C=C/c3ccccc3)c(O)n2)c(C)c1 27300500 XSSSJLFRMTVCFY-PKNBQFBNSA-N 392.484 4.095 0 40 GIAB CC(C)c1noc(COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)n1 29145207 OEAFAWFIZJJJPL-UHFFFAOYSA-N 398.438 4.144 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NCc2cccc(OCc3ccccn3)c2)c1 30630150 FAZHWXVIGPBPDJ-KRWDZBQOSA-N 375.472 4.470 0 40 GIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 32722107 IKQYSDWSNYVSPL-FWYAXHSGSA-N 375.774 4.271 0 40 GIAB COc1ccc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)cc1F 32776272 CPFDNJOBFXQHFC-UHFFFAOYSA-N 391.395 4.366 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)c1ccc(Cl)cc1 38896091 RWZRZZSMNJMRAQ-CXUHLZMHSA-N 375.808 4.398 0 40 GIAB CC(=O)c1sc(NC(=O)COCCOc2ccccc2)nc1-c1ccccc1 40129151 ACWIAKIGGOYPDT-UHFFFAOYSA-N 396.468 4.047 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2S1 40158937 GRXMJNAQVHLEOW-MEDUHNTESA-N 388.316 4.031 0 40 GIAB O=C1CCCN1Cc1ccccc1CNc1ncc(C(F)(F)F)cc1Cl 45026641 DZLRYGNAZPRMBF-UHFFFAOYSA-N 383.801 4.488 0 40 GIAB CCc1ccc(CN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)C2CC2)cc1 45200221 IJASRAZJPUAEGI-FQEVSTJZSA-N 380.513 4.243 0 40 GIAB COCCOc1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)c(C)c1 55610034 GCTHRIRZTCGXBU-UHFFFAOYSA-N 385.851 4.112 0 40 GIAB COCCCC(=O)Nc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2F)c1 55781712 FWQIZSLTNIXRFY-UHFFFAOYSA-N 394.830 4.105 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)s2)n1)N1CCc2ccc(O)cc2C1 57431197 LNZWEJZTIRAEAB-UHFFFAOYSA-N 390.917 4.358 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 57994541 LUCAQNIQFIWJIW-GCJKJVERSA-N 390.483 4.278 0 40 GIAB C[C@H](CC[C@H]1CCCO1)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 58163641 COQBKVAYMNYJAC-OXQOHEQNSA-N 381.476 4.408 0 40 GIAB Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1Br 58165458 ZNUWZQAOJBHMHM-UHFFFAOYSA-N 377.301 4.342 0 40 GIAB O=C(Nc1ccc(F)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O 65215635 YKRFDPWVDNPWCP-UHFFFAOYSA-N 394.427 4.208 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(F)cc21 67340629 ZZDLDKTVXUHQMF-UHFFFAOYSA-N 397.830 4.176 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)C12CCCC2 71282798 QAKLPACQSGSGDA-YOEHRIQHSA-N 383.517 4.433 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349113 KBDKESLQIOHFKN-LJQANCHMSA-N 375.447 4.226 0 40 GIAB Cc1ccc(Cc2cccc([C@@H]3CCCN3CC(=O)Nc3nccs3)n2)cc1 72357697 OBFBGBXPXRTMOM-FQEVSTJZSA-N 392.528 4.213 0 40 GIAB Cc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Cl 72414340 OXWXYRJBPOTQCD-UHFFFAOYSA-N 398.915 4.447 0 40 GIAB O=C(c1ccccc1F)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77191004 ZEOUJTWVVAVATI-UHFFFAOYSA-N 391.324 4.134 0 40 GIAB COc1ccc(OCCN2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 84667956 ACUUORXOLSGHHT-QGZVFWFLSA-N 397.544 4.063 0 40 GIAB Cc1noc(C)c1NC(=O)c1ccc(OCc2cn3cccc(C)c3n2)cc1 89700430 YYSBKDZLJWHCJD-UHFFFAOYSA-N 376.416 4.079 0 40 GIAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2c(C)cccc2C(C)C)c1C 95426001 SLNMGJLLMPTYTQ-UHFFFAOYSA-N 378.494 4.041 0 40 GIAB O=[S@](Cc1ncc(-c2ccccc2Cl)o1)c1ccc2c(c1)OCCCO2 95962081 SFJAUXNNMQSHJF-SANMLTNESA-N 389.860 4.464 0 40 GIAB Cc1ccc(-c2nc(CN(Cc3ccccc3)CC3(O)CCOCC3)co2)cc1 95968335 PPPMPAZCDCLTCD-UHFFFAOYSA-N 392.499 4.194 0 40 GIAB O=C1N(Cc2ccccc2)c2ccccc2C12CCN(Cc1ccccn1)CC2 96052534 DVPPHUYJCKYJGE-UHFFFAOYSA-N 383.495 4.162 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)NC1CCC1 96053375 FFLNYKROIJCXGE-GOSISDBHSA-N 394.515 4.239 0 40 GIAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c(C)nn(C(C)C)c2C)cc1 100727350 PKPJQOKMKHPCAR-WOJBJXKFSA-N 383.536 4.104 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c12 101987063 IBDNXGLAJIODLW-MIGQKNRLSA-N 378.476 4.091 0 40 GIAB O=C(Nc1scnc1C1CC1)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 108145580 IXNGKHKWPXWNJW-SQNIBIBYSA-N 395.528 4.433 0 40 GIAB CC(C)Oc1cccc(CNS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1 223706447 HOUQCKJAWFFNLI-UHFFFAOYSA-N 389.517 4.056 0 40 GIAB CCCSc1nnc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)s1 224217452 VHZNJXSVRVTHMP-GFCCVEGCSA-N 377.535 4.325 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1cc(C)cc(C)c1C 224613451 IOKFIPIVIORPOT-UHFFFAOYSA-N 383.488 4.062 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CN4CCCC4)cc3)ccc21 225151329 BVSGDKQNYPTZLM-UHFFFAOYSA-N 395.528 4.492 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2cccc(C)c2)c1 225392808 SCTPQRNEZHUWJN-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(/C=C/C(=O)O)c1 226322820 ZJONBADQKCQZPH-AYLMVEPYSA-N 380.227 4.497 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257320788 VYQHZWLNARXZGY-WLSAFYIXSA-N 395.547 4.059 0 40 GIAB Clc1ccc(CN2CC[C@@]3(C2)CN(Cc2ccccn2)c2cccnc23)cc1 306140302 UPHBMMOSNZALTN-HSZRJFAPSA-N 390.918 4.294 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)o1 409177192 DDBZWRAPPJYPKN-OVCLIPMQSA-N 390.848 4.225 0 40 GIAB Cc1sc2ncnc(SCC(=O)N3CCC=C(c4cccnc4)C3)c2c1C 563397509 LWIQSHIUZHDPJI-UHFFFAOYSA-N 396.541 4.111 0 40 GIAB Cc1ccc(C(=O)N[C@H]2CCN(C(C)(C)C)C2=O)c(Sc2ccccc2)c1 579837298 XXXKHFVXPLAFSB-SFHVURJKSA-N 382.529 4.275 0 40 GIAB O=C(Cc1cccc(O)c1)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2)CC1 585100321 BEIYUMVIQIKXQC-XMMPIXPASA-N 396.506 4.121 0 40 GIAB COc1ccc(Cl)c2c1N(C(=O)C[C@@H](n1cccn1)C(F)(F)F)CCC2 622796179 SYOOAOVPGMQAKV-CQSZACIVSA-N 387.789 4.018 0 40 GIAB CCc1c(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2CC)cnn1CC(C)C 677494524 RPGUMOSXIPMJEK-SFHVURJKSA-N 383.540 4.364 0 40 GIAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3cc(F)ccc3OCC[C@H]2C1 1534646509 MQRVNPHUUSFEID-IRXDYDNUSA-N 398.478 4.084 0 40 GIAB Cc1cccc(CN2CCC3(CCN(C(=O)[C@H]4CC[C@H](C)CC4)CC3)C2=O)c1 2055785168 RANTVJZYWZRRDG-XGAFWQRZSA-N 382.548 4.162 0 40 GIAB CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 693046 BCDIYTWAEFCIDO-UHFFFAOYSA-N 389.293 4.159 0 40 GIAB CCOc1cc(NC(=O)c2cccc(OC)c2)c(OCC)cc1NC(=O)CC 881418 MMFQWOQUOCVMAP-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)c1 980417 BXJSGTCPDXEFLZ-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)cc1 1362728 OFWTUYXRKZHIJN-MRXNPFEDSA-N 397.862 4.418 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)C(N)=O 2644324 YGWRURLSRHQZTP-JTQLQIEISA-N 393.299 4.207 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2OCC)cc1 2723624 FUDBKQYDNVLPHH-UHFFFAOYSA-N 397.500 4.401 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCCC3=O)n2CCc2ccccc2)cc1 3562103 OSMNLFRROFDAOQ-HXUWFJFHSA-N 393.512 4.410 0 40 GIAB COc1ccccc1CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 4028474 OIPXGHPONYZIRJ-YIDHPNLISA-N 383.532 4.142 0 40 GIAB biogenic Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CCN(c2ccccn2)CC1 4162703 VGBFMJZIVZINMP-DEOSSOPVSA-N 383.499 4.178 0 40 GIAB Cc1ccc(CNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 5015963 AKMPPPPVCVZJKG-MRXNPFEDSA-N 394.418 4.133 0 40 GIAB O=c1c2ccccc2nc(SCc2cccc3ccccc23)n1CCCO 5040357 IMJAFLOYBOORNN-UHFFFAOYSA-N 376.481 4.224 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cccn(OCc2cccc(Cl)c2)c1=O 5054724 FBOQURXUDGDWDK-UHFFFAOYSA-N 389.238 4.036 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ncc(-c3ccccc3)n2C)c1C 5175170 LJAWEUPPZWEYID-CQSZACIVSA-N 397.500 4.182 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1C 5211120 BCMBMSMINBHNIV-UHFFFAOYSA-N 397.862 4.246 0 40 GIAB CCOc1ccccc1NC(=O)c1cccn(Cc2ccccc2Cl)c1=O 5269852 SKTBVRLTQNYWLB-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 5383766 GSNCVKZTSGJSJY-ZDUSSCGKSA-N 386.517 4.259 0 40 GIAB COc1cc(C2SCCS2)ccc1OCC(=O)N1CCc2ccccc21 5475351 XPIPPRFXZQPPKQ-UHFFFAOYSA-N 387.526 4.142 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1ccc2c(c1)OCO2 6335967 NVGNOMQNRMTZBC-CSKARUKUSA-N 379.391 4.009 0 40 GIAB O=C1C[C@H](c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n2ncnc2N1 6505602 NKYDGXWDUBZSAF-LLVKDONJSA-N 382.729 4.142 0 40 GIAB COc1ccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)c(OC)c1OC 6786484 OOPJKIHPATVCFK-UHFFFAOYSA-N 384.259 4.291 0 40 GIAB CCc1ccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)cc1 6791710 WCICECYCIKXSAL-UHFFFAOYSA-N 375.453 4.238 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc3c(c2)CCC3)cs1 6880188 BBZKPSDLVGCCGE-UHFFFAOYSA-N 392.480 4.251 0 40 GIAB Cc1ccn2c(NC(=O)[C@H]3COc4ccccc4O3)c(-c3cccs3)nc2c1 6971178 MMUIBPLVFFHBGD-MRXNPFEDSA-N 391.452 4.150 0 40 GIAB CCOC(=O)c1sc2nc([C@@H](C)Nc3ccc(Cl)cc3)[nH]c(=O)c2c1C 7002671 WNCQDJQZSSPJHY-SNVBAGLBSA-N 391.880 4.296 0 40 GIAB CC1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 7446927 DIVWGKNGYLQQML-IBGZPJMESA-N 391.471 4.435 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(Sc2ccc(C=O)cc2[N+](=O)[O-])[nH]1 7610272 QIEYEVRVHOUKHM-UHFFFAOYSA-N 390.808 4.006 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 7737652 AGEXANWFBXPUCT-IBGZPJMESA-N 399.494 4.432 0 40 GIAB O=c1[nH]c(CN2CCc3ccccc32)nc2scc(-c3ccc(F)cc3)c12 7900870 IURANCDBURPJPX-UHFFFAOYSA-N 377.444 4.353 0 40 GIAB Cc1cnc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)s1 8705999 RIJDIDRVXXLCKR-UHFFFAOYSA-N 382.367 4.092 0 40 GIAB COc1cc(C=O)ccc1OCCCSc1nnc(-c2ccc(C)cc2)o1 8731659 XUNYSISDOYGRTD-UHFFFAOYSA-N 384.457 4.427 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)OCc1cc(Cl)c2c(c1)OCO2 8939610 QGURERJHWKXLDN-UHFFFAOYSA-N 387.823 4.060 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccs1 10303236 TULKRNOAJQPTTP-JTQLQIEISA-N 394.472 4.424 0 40 GIAB COc1ccc(-c2c(OC(C)=O)c3n(c2NC(C)=O)-c2ccccc2CC3)cc1 11692156 YHGJEVSQVNFLAA-UHFFFAOYSA-N 390.439 4.135 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1 11856814 BPOSLNXESCRKOO-INIZCTEOSA-N 395.430 4.109 0 40 GIAB COc1ccccc1CN(Cc1cn(C)nc1C)C1CC(C)(C)NC(C)(C)C1 12186575 HYNXOXLRAOKXEL-UHFFFAOYSA-N 384.568 4.049 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)O[C@H](C)C2 12587833 JOYORJCXNAPNGU-ZIAGYGMSSA-N 382.460 4.050 0 40 GIAB Cc1[nH]c2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2c1C 12757355 NNBXWQSUCWXNMO-UHFFFAOYSA-N 395.890 4.036 0 40 GIAB CN(Cc1cccs1)Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 12767356 NUDYVLXRESQYMQ-UHFFFAOYSA-N 379.460 4.218 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1ncc(Cc2cc(F)cc(F)c2)s1 12774989 KNRLXEPXYMNBOL-UHFFFAOYSA-N 385.395 4.335 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(-c3nnc4n3CCCCC4)c2)c1 12803537 RWDISGKSZAZSIM-QGZVFWFLSA-N 390.487 4.386 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(OC[C@@H]2CCCO2)cc1 12903459 VVJCNZOXMGNJKS-KRWDZBQOSA-N 381.350 4.395 0 40 GIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(Cc2ccccc2)CC1 12918496 ASGNGLXBMQCXQG-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(OC(C)C)c(OC)c1)O[C@H](C)C2 12998189 WYKTWSLPSDOPTJ-CQSZACIVSA-N 385.460 4.457 0 40 GIAB Cc1csc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)n1 13007843 DDEGJTZSYVIJRD-UHFFFAOYSA-N 397.843 4.158 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13011556 PEXQYRFPHZJNMG-CQSZACIVSA-N 395.528 4.016 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CC1(C(=O)O)CCCCC1 13249670 WADHVIFRFDMHSS-UHFFFAOYSA-N 379.478 4.166 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc2ccccc12 13684154 UEAKANZVUPYUQX-INIZCTEOSA-N 376.456 4.386 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Oc3ccccc3)cc2)C[C@H]1C(=O)O 14632493 ZMGVAABUFOBWGJ-OALUTQOASA-N 399.443 4.320 0 40 GIAB Cc1ccc(C)c(N2CCN(c3cc(C)nc4nc(-c5ccccc5)nn34)CC2)c1 15780413 RBXCZRNFMDYOHS-UHFFFAOYSA-N 398.514 4.043 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1OC 16662028 JNVWMFLAZIXMMO-UHFFFAOYSA-N 383.227 4.440 0 40 GIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc12 17823892 XAEXCJLGFHXOOV-TXEJJXNPSA-N 389.908 4.298 0 40 GIAB CN(Cc1cn(C)c2ccccc12)C1CCC2(CC1)CNCc1ccccc1O2 19290437 VUERRCOLVDBTDA-UHFFFAOYSA-N 389.543 4.474 0 40 GIAB CN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19589612 XYHRERATEAGDOV-QHCPKHFHSA-N 398.506 4.127 0 40 GIAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccc2)C12CCCCC2 20725501 IBCVZEJVOPADRC-NRFANRHFSA-N 392.499 4.214 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)CC(C)C 21580198 WXKYJJFDMGGRQD-UHFFFAOYSA-N 382.489 4.098 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCc3sccc3C2)ccc1OC(F)F 22328875 FLUVKLSKOJOKRS-GQCTYLIASA-N 379.428 4.346 0 40 GIAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(-c2ccc(Cl)cc2)on1 22748389 JFWPMWWCDVZYFE-UHFFFAOYSA-N 381.819 4.374 0 40 GIAB O=C(Nc1cccnc1)[C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1 23142789 VSTYHJQVTLFFJX-INIZCTEOSA-N 393.878 4.047 0 40 GIAB Cc1cc(C(=O)CCC(=O)NC[C@H](c2ccccc2)N2CCCC2)c(C)s1 23741478 XDTQHZNKULQKAE-HXUWFJFHSA-N 384.545 4.281 0 40 GIAB CN(CCOc1cccc(Cl)c1)C(=O)c1ccccc1NC(=O)c1ccco1 24188738 ZHVSDCMRANBJQV-UHFFFAOYSA-N 398.846 4.336 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 25470285 PDAMEJCBVIIIRS-GFCCVEGCSA-N 382.261 4.431 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)c1 26124242 SWMXHXMWGJZXTA-UHFFFAOYSA-N 386.455 4.363 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)cc1 27693439 DPNDXCHFUOJCFE-UHFFFAOYSA-N 379.504 4.281 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3noc(-c4ccc(C)cc4)c3c2)C1 28049083 ZDWJXYUPOMPMOD-SFHVURJKSA-N 392.455 4.219 0 40 GIAB Cc1nc2ccccc2nc1SCC(=O)N(C)Cc1c(F)cccc1Cl 29282672 JGCGVMJHSMNPEV-UHFFFAOYSA-N 389.883 4.481 0 40 GIAB Cc1nn(C)c(Cl)c1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 30013320 AOQSKSQYHJDMEO-UHFFFAOYSA-N 383.883 4.173 0 40 GIAB COc1cc(C(=O)N(Cc2ccco2)Cc2ccco2)cc(Cl)c1OC 30471687 CJMFXTTVPRVOSM-UHFFFAOYSA-N 375.808 4.386 0 40 GIAB c1ccc(COc2cccc(CNCc3ccc(Cn4cccn4)cc3)c2)nc1 30629949 KHRZCRCGWIBSKV-UHFFFAOYSA-N 384.483 4.195 0 40 GIAB CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2Cl)n1 32617132 YSHCDPZYCBIZDP-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nnc(CSc2ncnc3ccccc23)s1 32778346 ZZUPYLHJPTXZBY-UHFFFAOYSA-N 397.460 4.165 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)N(C)CCOc1ccccc1F 32788015 OGJWPLRWWJZPST-UHFFFAOYSA-N 376.478 4.470 0 40 GIAB C[C@@H]1C(=O)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccc(F)cc1 32909116 OPBZFSWCMZEIMV-LLVKDONJSA-N 382.313 4.082 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2F)c1 35311118 RHCXHHGPZSAVTB-YQQQUEKLSA-N 395.478 4.482 0 40 GIAB O=C(CN1CCc2ccccc2C1)N1N=C(c2ccco2)C[C@H]1c1cccs1 36437843 HOJDCQRMQZIVGS-IBGZPJMESA-N 391.496 4.077 0 40 GIAB COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCCC1=O 38489762 WVTAEVGCTIBZJQ-UHFFFAOYSA-N 393.365 4.485 0 40 GIAB C[C@](Cc1nc2ccccc2s1)(C(=O)Nc1nncs1)c1ccccc1 40024442 SBRQAOZZHSBBQI-LJQANCHMSA-N 380.498 4.287 0 40 GIAB COc1ccc([C@H](CNC(=O)CCOc2ccccc2C)N2CCCCC2)cc1 40160821 ABZBKCTWHRYXND-QFIPXVFZSA-N 396.531 4.116 0 40 GIAB CCC1=Nc2sc(CC)cc2[C@H](SCC(=O)Nc2cccc(O)c2)N1 41090604 PYTSRLCGSNBUPL-KRWDZBQOSA-N 375.519 4.430 0 40 GIAB CSc1nccn1-c1cccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)c1 44489303 IZYOXCDVJHIZDX-UHFFFAOYSA-N 394.500 4.441 0 40 GIAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1 44936363 DLRRHTBCERKYNK-JOCHJYFZSA-N 384.495 4.314 0 40 GIAB Cc1nc2c3ccccc3nc(SCCCc3nc4ccccc4o3)n2n1 48364311 LYTHVLWGNUWSSF-UHFFFAOYSA-N 375.457 4.452 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCC(Oc2nc3ccccc3s2)CC1 49430625 HVLJMCRGKHBKGH-UHFFFAOYSA-N 391.496 4.321 0 40 GIAB CCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1 57289777 HCRMOKNXMBJLRX-QFIPXVFZSA-N 394.496 4.357 0 40 GIAB COc1ccc(O[C@H](C)C(=O)N(C)CCCc2cc(-c3ccccc3)no2)cc1 58209193 BNSPGJLGEOJDBZ-QGZVFWFLSA-N 394.471 4.209 0 40 GIAB Cc1ccc(C(=O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)s1 58246625 XMXDRSUTGFGQRE-UHFFFAOYSA-N 378.375 4.182 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3cccc(C)c3)C2=O)c1 59377854 VAYUZWJOGGVBNY-WOJGMQOQSA-N 384.457 4.118 0 40 GIAB O=C(Nc1ccnn1C[C@@H]1CCOC1)c1ccc(C2SCCCS2)cc1 69350542 UGSRMOKGUYWUBU-AWEZNQCLSA-N 389.546 4.041 0 40 GIAB COc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(O)nn3C(C)C)c(OC)c1 71285864 GFKZYCZVDMGUBV-INIZCTEOSA-N 377.466 4.082 0 40 GIAB COc1cccc(CNC(=O)c2sc(NCCc3ccccc3)nc2C)c1 71326475 LMZXVHPVZXDDSB-UHFFFAOYSA-N 381.501 4.045 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2NCC(C)C)cc1 72213293 IMBNXMWQBBTZNB-FQEVSTJZSA-N 387.549 4.374 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](c1cccs1)SCC(O)=N2 79491661 VIEJJLJXQLQKDP-INIZCTEOSA-N 385.470 4.365 0 40 GIAB CCCc1ccc(C(=O)N2C[C@@H](CCN3CCCC3=O)c3ccccc32)cc1 81644959 RMSGAHHAPLQWIO-HXUWFJFHSA-N 376.500 4.396 0 40 GIAB Cn1cc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)c(-c2ccncc2)n1 96004084 ORJGTHNSUFRVKZ-LJQANCHMSA-N 376.464 4.026 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)Cc1c(-c2ccccc2)nc2ccccn12 96875449 ODLKPXNXYCXCBJ-UHFFFAOYSA-N 385.467 4.405 0 40 GIAB Cc1cc(C)nc(-n2[nH]c3nccc(-c4ccc(-c5ccccc5)cc4)c3c2=O)n1 100133314 QIAIASIPQDTMFO-UHFFFAOYSA-N 393.450 4.455 0 40 GIAB C[C@H](NC(=O)COc1ncc(C(F)(F)F)cc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 102228685 DKZRXMDCEVSPQQ-ZPFDUUQYSA-N 376.806 4.074 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)c1 136533162 UGAXGONTTGIAQW-PMACEKPBSA-N 376.456 4.235 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223043801 OWUMPQVYMVFHRJ-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 223189470 GPMWRCQAMQZKQE-CYBMUJFWSA-N 387.863 4.411 0 40 GIAB COc1ccc(-c2nnsc2C(=O)OCc2c(F)cccc2Cl)cc1 223838946 CGAICQJWGNGSCB-UHFFFAOYSA-N 378.812 4.363 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224734795 JLCLMZZMILKGSH-HXUWFJFHSA-N 394.559 4.434 0 40 GIAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225468410 LMSNMFGEHUBDRZ-HXUWFJFHSA-N 396.531 4.096 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)cc1C 225489601 VXOLMTHCQNUKAS-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB COc1cc2c(cc1S(=O)(=O)NCCCc1ccccc1Cl)CCCC2 225553320 QALUIRDRLTUABR-UHFFFAOYSA-N 393.936 4.139 0 40 GIAB CC1(C)C[C@H](NC(=S)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2O1 225578235 DTPFIQKQDFNJNO-SFHVURJKSA-N 395.528 4.402 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CCc2nc(-c3cccc(Cl)c3)no2)cc1 225809963 DKDQBNRMFVDVQA-CYBMUJFWSA-N 385.851 4.209 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NC2(c3ccccn3)CCCC2)c1C 225863780 RHHGIIJCIXSJEE-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2ccc(C(=O)O)o2)c1 226355490 RHDOCGSGQHEPBW-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB COC[C@@H]1CN(Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 247822160 DJJMFNATTPEOFW-SFHVURJKSA-N 376.591 4.170 0 40 GIAB Cc1ncc(CN2[C@H]3CC[C@@H](C3)[C@@H]2COc2cccc(C(F)(F)F)c2)cn1 247957944 NCTYQIORPXTQPL-IEZWGBDMSA-N 377.410 4.236 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)cc1 257225487 FGJRVXRWPOQTER-HXUWFJFHSA-N 390.483 4.359 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408670610 YBWJAZLBKOSYLT-YHDSQAASSA-N 391.467 4.022 0 40 GIAB COC(=O)CN1C(=O)S/C(=C/c2ccc(Sc3ccc(C)cc3)cc2)C1=O 409244956 LEWMYOPGYBSGNT-GZTJUZNOSA-N 399.493 4.356 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)C2(c3ccc(F)cc3)CC2)c2ccsc2)n1 575613951 MPBHKOMVLNNNPX-LJQANCHMSA-N 383.492 4.138 0 40 GIAB Cc1cccc(OC[C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 1775970395 LHRYKYCAYDQTQS-GOSISDBHSA-N 377.488 4.122 0 40 GIAB CC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 679041 MURPMLGCJLQEGG-UHFFFAOYSA-N 381.791 4.259 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)CC 818005 OFCYXWCDGJWZPO-ATVHPVEESA-N 379.412 4.054 0 40 GIAB Cc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@H]42)cc1 846761 YSCHXGSAQHEOEQ-HXUWFJFHSA-N 389.524 4.318 0 40 GIAB CC[C@]1(C)OC(=O)N(CCc2c(C)[nH]c3c(C(F)(F)F)cccc23)[C@]1(C)O 1080555 JFCOJKQEHLAORB-ZWKOTPCHSA-N 384.398 4.367 0 40 GIAB CC[C@@H](C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1)c1ccccc1 1278176 HLYRUGFYUXWALL-MRXNPFEDSA-N 397.500 4.278 0 40 GIAB CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCC4 1302762 ZRKKNVQSEKTIKG-UHFFFAOYSA-N 382.514 4.004 0 40 GIAB Cc1ccc(C(=O)N(CCc2ccccc2)CC(=O)NC2CCCCC2)s1 1342243 FKDXITDNXIVBNN-UHFFFAOYSA-N 384.545 4.190 0 40 GIAB Cc1ccc(CN(Cc2cc3cccc(C)c3n3nnnc23)C(=O)C2CCC2)cc1 1376838 BAIWRGPPJPEAHW-UHFFFAOYSA-N 399.498 4.223 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Oc3ccc(Cl)cc3C)nc(=O)n1CC2 2135636 CMPASFCQUKNYQL-UHFFFAOYSA-N 398.846 4.238 0 40 GIAB biogenic Oc1cc2ccccc2cc1-c1nc2c3cnn(-c4ccc(F)cc4)c3ncn2n1 2212730 LAFZPFQZCRPYOF-UHFFFAOYSA-N 396.385 4.128 0 40 GIAB COc1ccc2c(c1)[nH]c1c(N3CCN(c4ccc(C)cc4C)CC3)ncnc12 2416470 ZKZUHPDMHHZOKK-UHFFFAOYSA-N 387.487 4.063 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc(C3SCCCS3)cc2)cc1 2570999 TWBFAVHWPUZWCO-UHFFFAOYSA-N 382.528 4.332 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1OC 2639727 IUQODUGTXAGWOJ-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB COCCNC(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 3005257 NKMPFQXHBABEAT-UHFFFAOYSA-N 394.456 4.083 0 40 GIAB O=C(CSc1ccc2ccccc2c1)N1CCN(c2ccccc2F)CC1 3229451 YMMKGQXDBWYYQS-UHFFFAOYSA-N 380.488 4.420 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc(F)ccc1F 3376116 BJCZKROBVOISCU-UHFFFAOYSA-N 384.169 4.232 0 40 GIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccccc1 3447086 HXOJABHMPQJGMJ-KRWDZBQOSA-N 394.496 4.003 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)c(Cl)c1 3506936 WAXZYZQMZJITCG-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccc(Br)c1 4033026 YPQVIEQDOZSYRF-UHFFFAOYSA-N 393.244 4.411 0 40 GIAB CCCCC[C@@]1(C(=O)OCC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O 4312234 KQAODIXDPVCETE-VLIAUNLRSA-N 390.505 4.100 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nncs3)n2)cc1 5054513 ZRYUWFBQBVNGDB-JTQLQIEISA-N 376.532 4.343 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)c3c(C)noc3C)n2)cc1 5194883 MMEGRXYKINDGGA-ZDUSSCGKSA-N 399.472 4.161 0 40 GIAB Cc1cc(C)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 5200175 MFQQIOFWHHJFJI-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB Cc1c(Cl)ccc2c1NC(=O)[C@]2(O)CC(=O)c1ccc(Cl)cc1Cl 5722483 OHYRTGIXLQIRTN-KRWDZBQOSA-N 384.646 4.368 0 40 GIAB CCOC(=O)/C(=C/c1cc(C)ccc1C)c1nc2sc(C)c(C)c2c(=O)[nH]1 6160178 IADBPCUPCCQYPP-MHWRWJLKSA-N 382.485 4.322 0 40 GIAB Cc1ccc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc(C)o3)CC(C)(C)C2)o1 6278935 UCNPRAMHIOBYTH-AOMKIAJQSA-N 386.492 4.234 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)c1 6808647 GZQBYGUYMWSGIV-UHFFFAOYSA-N 389.499 4.171 0 40 GIAB aggregator Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2 6826084 PJHXIWIQFOEPQM-UHFFFAOYSA-N 392.908 4.095 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 6858621 OQFAWYIYMCETHO-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 6905880 YKZCIOFBWMFYHA-UHFFFAOYSA-N 393.405 4.426 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)N(Cc1ccco1)Cc1cccs1 7686493 SIWFUBZHCHVMSZ-UHFFFAOYSA-N 377.487 4.049 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1cccnc1)CC2 8710706 SSJDXKQZNFLUOG-QFIPXVFZSA-N 389.455 4.278 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3cccc(OCC(C)C)c3)sc2c1 8904277 JHAWTIXEYWARRS-UHFFFAOYSA-N 384.457 4.370 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccc(C)cc4)nc3C2)cc1OC 10156584 KJMVETOMLNFXHG-MRXNPFEDSA-N 389.455 4.459 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)NCc2ccc3cc(OC)ccc3c2)c1 10495565 WOSONSONOOQCBF-HNNXBMFYSA-N 394.471 4.426 0 40 GIAB COC(=O)c1cc(Nc2cc(-c3cccc(C)c3)nc(C)n2)cc(C(=O)OC)c1 11907650 AHSQBAUVVVHUEQ-UHFFFAOYSA-N 391.427 4.077 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)CCn1nc(C)cc1C)c1nc2cccnc2n1C(C)C 12114128 FNDVGPLGLLFKBA-QRWLVFNGSA-N 396.539 4.119 0 40 GIAB O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12116091 RRVSHDQCYIPDHX-QGZVFWFLSA-N 395.850 4.031 0 40 GIAB Cc1nccc(-c2cccc(-c3noc(CN4C[C@@H]5CCCC[C@H]5C4)n3)c2)n1 12337250 QPTHWYBEJNJWGN-OALUTQOASA-N 375.476 4.124 0 40 GIAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(F)cc2)c(C)c(C)n1C(C)C 12409356 RETURPRPRPHVNC-UHFFFAOYSA-N 380.485 4.396 0 40 GIAB CCOc1nn(CC)cc1-c1nnc(SCc2ccc(F)cc2)n1CC 12422710 KWSPPRUJQBSIER-UHFFFAOYSA-N 375.473 4.012 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 12581936 KKLVKWXBOWOORQ-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB O=C(NCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 12655271 ZUTFPWIJRMJQTC-UYRXBGFRSA-N 380.831 4.020 0 40 GIAB COc1cc2nc(NC(=O)c3ccccc3OC(F)F)sc2cc1OC 12755937 RJJASRUYXVLSCH-UHFFFAOYSA-N 380.372 4.167 0 40 GIAB CCCOc1ccc(OCCSc2nc(CC(=O)OCC)cs2)cc1 12925422 LKUUZAMXSXEVTQ-UHFFFAOYSA-N 381.519 4.209 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Br)cc1F 14399684 KMOWJZSCXNNIJR-INIZCTEOSA-N 382.229 4.393 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1 14908753 ZEBNQAGFKFOKDL-LBPRGKRZSA-N 392.249 4.032 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)on1 19121834 VDLJVWNBFFGNDP-LJQANCHMSA-N 394.450 4.184 0 40 GIAB CCc1nnsc1C(=O)N1CCC(c2cc(-c3ccccc3)cc(C)n2)CC1 19691417 VSPBRUGKLUHBCB-UHFFFAOYSA-N 392.528 4.491 0 40 GIAB CC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)c1ccccc1-c1ccccc1 19712374 NEDKEOJHEZALLO-PKTZIBPZSA-N 376.500 4.359 0 40 GIAB Cc1ccc2c([C@H](O)CN3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1 20057332 UUHTWGVGWOAKIR-HSZRJFAPSA-N 377.532 4.257 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1 20151594 MQYOBCIDMQPSMK-UHFFFAOYSA-N 397.283 4.381 0 40 GIAB CC(C)C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 20482051 CXFUNOPRXRSFDQ-GOSISDBHSA-N 394.924 4.229 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)NCc3ccc(C(=O)O)cc3)cs2)cc1 20731633 KGLYYSUTDLEESO-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CNc1ccc2c(c1)OC(F)(F)O2 21700329 SQPPSVVSGKSUAZ-UHFFFAOYSA-N 384.766 4.029 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cnc2ccccc2n1)c1ccccc1 21896058 YTOISDPDLUDNFO-MRXNPFEDSA-N 396.450 4.373 0 40 GIAB CCc1cccc(NC(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 22043228 DXBLZFCJLHSHOC-UHFFFAOYSA-N 387.530 4.036 0 40 GIAB COc1ccc(CN[C@H](C)c2ccccc2Br)c(OC)c1OC 22777518 VVOJRJPWWQZHSD-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB COc1ccc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)cc1OC(F)F 23874069 DSMWXAOMKQMHJA-UHFFFAOYSA-N 387.766 4.220 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 26875171 XBRZXVFJOIFFEX-LBPRGKRZSA-N 379.357 4.414 0 40 GIAB CCCCOc1ccccc1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCCC1 27746352 WBEURWKAHMHHKO-JOCHJYFZSA-N 396.531 4.441 0 40 GIAB biogenic CCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccccc2F)cc1C 27746663 FLSIUNQHBGULFZ-INIZCTEOSA-N 399.422 4.379 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 28910638 SKTHHWDGCGFVDY-CYBMUJFWSA-N 391.393 4.271 0 40 GIAB Cc1nc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)n(C2CCCC2)c1C 29619462 UHHKSLWDZNXIQG-HXUWFJFHSA-N 399.560 4.307 0 40 GIAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)/C=C/c2ccc(C)cc2)cc1 30228284 OFBHFIDRRBFYCX-SDNWHVSQSA-N 388.467 4.190 0 40 GIAB CC(C)n1ncc2cc(NS(=O)(=O)c3cccc(Cl)c3Cl)cnc21 32097960 ZAEBHFNFYHHGEZ-UHFFFAOYSA-N 385.276 4.120 0 40 GIAB Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C 32579568 LSQZXQLZNAOSBM-UHFFFAOYSA-N 388.468 4.372 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1 32776765 WYGMNHOOSFHCBC-IBGZPJMESA-N 389.517 4.343 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)C1 32932847 KIIMRDIOGUSLAO-OAHLLOKOSA-N 378.925 4.373 0 40 GIAB COc1ccccc1-c1csc(-c2nnn(-c3ccc(Cl)cc3)c2N)n1 33265161 YPRUMGNSGVCKLE-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB CCOc1ccccc1-c1nc(CC(=O)Oc2ccc(NC(C)=O)cc2)cs1 40032347 BKKRUTFRBKHWIO-UHFFFAOYSA-N 396.468 4.315 0 40 GIAB COc1ccccc1[C@H](CNc1nc(-c2ccncc2)nc2ccccc12)N(C)C 40040258 NKVBLRKGHXNGRN-NRFANRHFSA-N 399.498 4.415 0 40 GIAB O[C@@H](CNc1nc(-c2ccncc2)nc2ccccc12)c1ccc(Cl)cc1 40059630 VRHHFJNEPCWLEG-IBGZPJMESA-N 376.847 4.491 0 40 GIAB COc1cccc(-c2noc(CSc3nc(O)cc(-c4ccccc4)n3)n2)c1 44168651 QAAJLWFZXXVNJF-UHFFFAOYSA-N 392.440 4.200 0 40 GIAB C[C@@H](Sc1nncn1[C@H](C)c1ccccc1)C(=O)Nc1cc(F)ccc1F 48368293 KNGKKMGYBDVHKB-CHWSQXEVSA-N 388.443 4.285 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CC(c2nc(-c3cccs3)no2)C1 49484813 WYNMZHSRWJAPRD-UHFFFAOYSA-N 390.852 4.091 0 40 GIAB Cc1c(F)cccc1NC(=O)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 51317177 LRJZZUTYZNPTMA-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB O=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(OC2CCCC2)c1 55178847 KXIVHEOXOOYLFU-UHFFFAOYSA-N 398.528 4.373 0 40 GIAB CCc1ccc(CNC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 57477202 VYOSGCHKMKNKGF-UHFFFAOYSA-N 384.277 4.332 0 40 GIAB O=C(Cc1csc(-c2ncccn2)n1)N[C@H](c1ccccc1)C1CCCC1 58224947 CQMZCYJXSKRUKP-LJQANCHMSA-N 378.501 4.190 0 40 GIAB CCc1nc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)cs1 63494442 KTYBBVWXQMUVMS-HXUWFJFHSA-N 395.484 4.494 0 40 GIAB O=c1c2sccc2n(Cc2cccc(F)c2)c(=O)n1-c1ccc(Cl)cc1 67258344 MCZAIQFNASLTBA-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB O=C(N[C@H](CC(=O)N(Cc1cccnc1)C1CC1)c1ccccc1)c1ccccc1 71841780 PXQJVOJIUXYMFB-HSZRJFAPSA-N 399.494 4.134 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CC(=O)NCCc1c(Cl)cccc1Cl 72017508 ORMAVHWNGSQQKL-UHFFFAOYSA-N 382.335 4.364 0 40 GIAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4cccs4)C3)cc(C(F)(F)F)n2n1 72340892 XSFQDSRXEXVALZ-GFCCVEGCSA-N 394.422 4.138 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 72357909 DRQGVRMGNYHNQM-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4cccc(Cl)c4Cl)C[C@H]32)nc1 72392561 PNYICGJVVNJAHG-NBQZKYEYSA-N 377.315 4.426 0 40 GIAB CC(C)n1[nH]c(=O)c2c1N=C(O)CS[C@@H]2c1ccc(Br)s1 79476305 ZMRQBTLKFXFKEO-LLVKDONJSA-N 388.312 4.006 0 40 GIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2CCCc3ccccc32)c1 83895701 NLUQWMBQBSXWPA-LJQANCHMSA-N 378.472 4.132 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC(CSc2ccccn2)CC1 90608076 YKXNVYWKJSWDLQ-UHFFFAOYSA-N 396.965 4.236 0 40 GIAB O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1ccc(Br)cc1 95369217 CKNRKPDQDSUZEC-MRXNPFEDSA-N 388.261 4.084 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N(C)Cc1nc(-c2cccs2)no1 95482375 JKJYWNDDARWNNS-CYBMUJFWSA-N 391.880 4.268 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2C1 96096293 IHMZHUGURFJNCP-UHFFFAOYSA-N 389.839 4.117 0 40 GIAB CO[C@@](C)(CNC(=O)c1cc(Br)cs1)c1cccc(Cl)c1 96392733 YWDNCEJSOZXVIZ-HNNXBMFYSA-N 388.714 4.456 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 100252208 XYAWKAXZXMZRJW-DJJJIMSYSA-N 388.924 4.431 0 40 GIAB O=C(OCc1ccccc1Cl)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 100390304 SVGOCQVBNGDLTR-HDICACEKSA-N 397.858 4.377 0 40 GIAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222745005 REQXURQFGQLVQS-IBGZPJMESA-N 396.531 4.014 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222751580 GWLLXAKKCUHNIS-IBGZPJMESA-N 380.532 4.260 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc2sc3c(n2c1=O)CCCC3 223043681 ABRHWMPTROIVPN-UHFFFAOYSA-N 394.283 4.194 0 40 GIAB CCC[C@H](C)Nc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(C)cc1 223413078 SZSKYLWWSBUYAS-HNNXBMFYSA-N 390.505 4.183 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2CC)cc1 223837561 AQSNMYFYSQYCLX-LEWJYISDSA-N 392.528 4.479 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1C 223941069 MJZZANHNPPQRCD-UHFFFAOYSA-N 380.532 4.344 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1ccc(C)cc1C 224886820 ZUJBJNLZGYOQSR-CYBMUJFWSA-N 398.322 4.114 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)C(C)C 225796113 GDZDFZPDJZCCEP-UHFFFAOYSA-N 398.937 4.457 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1O[C@H](C)CC 225805322 CGGLZOCSAFJGML-OAHLLOKOSA-N 377.481 4.328 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)c1 257225120 FEXUDFNCRXDTHS-IBGZPJMESA-N 398.894 4.178 0 40 GIAB CCCC(=O)NC[C@H]1CC[C@H](c2nc(NC3CC3)ncc2-c2cc(C)no2)CC1 257338356 YWZZPFSRIYVWMO-WKILWMFISA-N 397.523 4.204 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260816899 RRLNRSHAVANTEW-XMSQKQJNSA-N 376.541 4.330 0 40 GIAB COc1ccc(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)cc1 408719494 FIJFZTRHSRXFNI-BWWMBTDCSA-N 399.446 4.242 0 40 GIAB Cc1ccccc1-c1cc(NC(=O)[C@@H]2CC[C@@H]2c2ccc(F)cc2)n(CCO)n1 528371402 DFWBOLKKDREULV-WOJBJXKFSA-N 393.462 4.122 0 40 GIAB C[C@@H](CNC(=O)c1cccc(C(F)(F)F)c1F)c1nc(-c2ccccc2)no1 534100640 PMUYTOBVZKVUBY-NSHDSACASA-N 393.340 4.428 0 40 GIAB CC(C)(CNC(=O)c1coc(C2CCOCC2)n1)Cc1cccc(Cl)c1 556926173 DUUIQHSDKPPPQP-UHFFFAOYSA-N 376.884 4.221 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3cn(C)cn3)cs2)cc1 585294895 LFGJFIAJLJCOBL-LJQANCHMSA-N 395.532 4.028 0 40 GIAB Cn1cncc1[C@@H]1C[C@H]1C(=O)N1CCC[C@]1(C)Cc1ccc(C(C)(C)C)cc1 618105569 GXRPLAKVMGWPHN-YOSAUDMPSA-N 379.548 4.445 0 40 GIAB Cc1nc(NC(=O)Cc2ccc(O)c(F)c2)sc1Cc1c(F)cccc1F 1556404086 AKZBDJNPZGSZGB-UHFFFAOYSA-N 392.402 4.346 0 40 GIAB CC(C)[C@@H](NC(=O)c1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)F)c1ccccc1 1587810864 SBGJTVMNUQNBEO-FGTMMUONSA-N 388.462 4.411 0 40 GIAB CCC/C=C1/C(OC)=CC(=O)O[C@]12Cc1oc(=O)cc(OC)c1[C@H](CCC)C2 1772591877 STQISBYNTWSPOY-XUYDTHPSSA-N 388.460 4.031 0 40 GIAB COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(OC)c3)c2)c1 682233 LLHAXLPKDMEDBI-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 920105 MJFVZTXQUVRRDX-UHFFFAOYSA-N 399.947 4.305 0 40 GIAB O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1ccccc1C(F)(F)F 976611 ONUWGXNZCLTKNH-UHFFFAOYSA-N 395.362 4.192 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 1062808 DLKGBRIMHMRIAJ-AWEZNQCLSA-N 394.707 4.090 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2cccs2)cc1 1101473 NDRXMVTVNXUNGH-OAHLLOKOSA-N 378.544 4.369 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1)c1ccc(F)cc1 1377942 KDJBOSROELOFBJ-PMACEKPBSA-N 381.451 4.173 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O 1416482 XDJJOJGYNSPPKX-LZYBPNLTSA-N 393.823 4.430 0 40 GIAB COC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2C)sc2c1CCCC2 1937538 BUMWKGLMAWRSDO-UHFFFAOYSA-N 387.501 4.356 0 40 GIAB C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N12 2801608 LOXDNFDQUOVHBE-APPDUMDISA-N 381.888 4.441 0 40 GIAB CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(Br)o3)cc12 3177236 VFWYYUMSPNQPJW-UHFFFAOYSA-N 393.189 4.493 0 40 GIAB COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 3269075 IJJRRAWEGXZRQT-SNVBAGLBSA-N 398.242 4.195 0 40 GIAB CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1 3507125 TWECGHPFUSWJRR-HNNXBMFYSA-N 378.501 4.035 0 40 GIAB Cc1ccc2c(CN(C)CC(=O)Nc3ccccc3Cl)cc(=O)oc2c1C 3570885 QEZNLIUHTVCCPH-UHFFFAOYSA-N 384.863 4.134 0 40 GIAB O=C(O)c1ccc(Nc2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)cc1 4226190 FBPKMCKKCZNNQE-UHFFFAOYSA-N 376.290 4.394 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)cc1 4585479 GXOMQCWKEUWXQR-UHFFFAOYSA-N 399.450 4.345 0 40 GIAB c1ccc(C2=NN(c3ccc(CNn4cnnc4)cc3)[C@@H](c3ccccc3)C2)cc1 4676521 IJQWQJNQEZEKDY-XMMPIXPASA-N 394.482 4.378 0 40 GIAB COCc1cc(C)nc2c1C(=O)N[C@H](c1ccc(F)cc1)N2c1ccc(F)cc1 4708448 VBADMKOEWQXXGT-FQEVSTJZSA-N 395.409 4.395 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1C(F)(F)F)C1CC1 4888275 MGNVJIQPMFCGFT-GOOCMWNKSA-N 395.425 4.149 0 40 GIAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc2c(c1)-c1ccccc1C2 5642698 KAHXMQZSWFUAQR-UHFFFAOYSA-N 395.414 4.139 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1 6628200 XYQRDBGRZAUYDQ-SFHVURJKSA-N 397.475 4.342 0 40 GIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1 6629068 DHHPQRSNMMYGBN-UHFFFAOYSA-N 384.501 4.387 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCS2)c2ccccc2OC)c(F)c1 7275109 TUIKBLXZALOZIZ-UHFFFAOYSA-N 388.464 4.025 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)c1 7553469 GQTNAGVMFLSGQG-UHFFFAOYSA-N 387.190 4.189 0 40 GIAB Cc1cccc(NC(=O)CN(C)CCOc2cccc(Br)c2)c1C 8152583 JYEZVDKMOYIESI-UHFFFAOYSA-N 391.309 4.015 0 40 GIAB C[C@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccco1 8280107 FNJRHHOHRYSRJM-HNNXBMFYSA-N 382.485 4.336 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(N(C)C)c3)cc2)cc1 8291176 IYNZZMWUKPWUGN-UHFFFAOYSA-N 389.455 4.266 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(N2CCCCC2=O)cc1 8312166 AXBLWTHHGCVFIP-UHFFFAOYSA-N 392.455 4.497 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)s1 8346079 PSEUXDIKWKUWIC-UHFFFAOYSA-N 380.473 4.188 0 40 GIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2cccs2)oc1=O 8718914 YYVTTXUQVIYGHM-CQSZACIVSA-N 391.452 4.432 0 40 GIAB CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1Br 9158837 XIAXRVORMRSGET-UHFFFAOYSA-N 399.288 4.341 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)NCCCn3cnc4ccccc43)cc12 9945601 MAVFSEWBZNJPHP-UHFFFAOYSA-N 395.532 4.232 0 40 GIAB O=C(Cc1csc(SCC(=O)c2cccs2)n1)NCC1CCCCC1 11694991 PNSRCGXRHYFBPZ-UHFFFAOYSA-N 394.587 4.419 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 12494284 DGABKXLVXPYZII-QQBNODFASA-N 392.580 4.478 0 40 GIAB endogenous,in-man O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc(Cl)ccc1Cl 12782727 YWLQYAJIDXIHEB-UHFFFAOYSA-N 392.286 4.420 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)on1 12979625 BWPVUSPFQPTTPN-UHFFFAOYSA-N 397.460 4.234 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NC[C@@H]1CCCO1 14129468 OSEHOQHHRZWLFA-WBVHZDCISA-N 393.512 4.073 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 14180786 OWDRLQNUDDMUGL-UHFFFAOYSA-N 384.476 4.077 0 40 GIAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccccn2)nc1C 14226368 BNDDEVDQPYILNU-UHFFFAOYSA-N 399.447 4.009 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@H](C)c3cccs3)cs2)cc1OC 14602767 UEYCRWWVXKGWRA-GFCCVEGCSA-N 388.514 4.309 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 15197105 TZEUCZYEEVDWMB-JXPAYYINSA-N 398.311 4.288 0 40 GIAB COc1ccccc1NC(=O)[C@]1(c2ccc(C)o2)CC(=O)N1c1ccc(C)cc1 15413672 RJGNQSSMLAFXSH-HSZRJFAPSA-N 390.439 4.176 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3c2C1 15940912 OGFNJQPHRVAWGM-CQSZACIVSA-N 375.472 4.247 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1nc2ccc(F)cc2s1 16706768 BQSBMYLWSDVPEZ-UHFFFAOYSA-N 392.839 4.431 0 40 GIAB Cc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 16742119 OYZAQDLATGQVJF-NRFANRHFSA-N 399.556 4.122 0 40 GIAB COc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)c1 17227293 QKYOOJQVWFHKKC-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1 19081159 ZWWGPGRBZARLMR-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)c(OC)c1 20633038 RSZUQYAGEXEYGK-MRXNPFEDSA-N 376.456 4.419 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(COc3ccc(Cl)cc3)n[nH]2)cc1 21112464 YSCWWAHQPUDEMT-UHFFFAOYSA-N 388.880 4.076 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)c2cnc3c(c2)c(C)nn3C)cc1 23755202 LDCOPWKSPMWUFG-UHFFFAOYSA-N 388.427 4.330 0 40 GIAB COc1cc(C2(CNC(=O)c3ccc(C)nc3)CCCC2)ccc1OC(F)F 26705558 KVWVYDVAZXMVMW-UHFFFAOYSA-N 390.430 4.242 0 40 GIAB COc1ccc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)c(OC)c1 27749860 ITGDFSOTODAEOA-UHFFFAOYSA-N 394.210 4.369 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(Br)cn1 27975740 IDYIUYGCZPDERH-MRXNPFEDSA-N 375.266 4.129 0 40 GIAB CC(C)c1c(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cnn1-c1ccccn1 30700476 IZINJEFWPGLSFN-ZIAGYGMSSA-N 380.414 4.242 0 40 GIAB COc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccccc2)cc(OC)c1O 35615732 FEOBVXYMWQTDEQ-UHFFFAOYSA-N 390.443 4.480 0 40 GIAB Cc1noc2nc3c(c(C(=O)Nc4ccc(Br)cc4F)c12)CCC3 36364957 ZPQOSTGJDPDVGM-UHFFFAOYSA-N 390.212 4.174 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C 36447046 SOOVKITXKIHHQX-QAPCUYQASA-N 396.487 4.014 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1nnc2ccccn12 40002661 XKIVPLIYZKROIF-AWEZNQCLSA-N 376.247 4.405 0 40 GIAB CCc1[nH]c(C(=O)Nc2ccc(CN3CCCC[C@H]3C)cc2)c(C)c1C(=O)OC 40119470 SZTXSQZOVOBPMQ-OAHLLOKOSA-N 397.519 4.299 0 40 GIAB COc1ccccc1[C@@H](C)N(C)C(=O)c1cc2sc(N(C)C)nc2s1 40155428 HJTNUVKKJVFVPY-LLVKDONJSA-N 375.519 4.266 0 40 GIAB CC(C)c1ccc(-c2ccc(=O)n(CCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 41255237 QOCWWOSNVWWISJ-SFHVURJKSA-N 389.499 4.301 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cs1 44347171 VJAOIFFRNUTHGN-CQSZACIVSA-N 385.533 4.036 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 44906377 PEHHMIKDWBKWFE-LJQANCHMSA-N 388.914 4.440 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3cn(Cc4ccccc4)nn3)cc2)cs1 48288718 FZRLULHQAXBAED-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB Cc1noc([C@@H]2CCCN(C(=O)c3ccc(C4SCCCS4)cc3)C2)n1 54663172 PJMLUUPHUDCQGX-MRXNPFEDSA-N 389.546 4.267 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)CN(Cc2ccccc2)Cc2ccco2)c1C 57352165 WBGHRJSMCJOLPI-UHFFFAOYSA-N 394.471 4.286 0 40 GIAB Cc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1-n1nnnc1C 58326364 UGKJRRQKKLYQBD-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB COC(=O)[C@H](C)CN(Cc1ccccc1)Cc1ncc(-c2ccc(OC)cc2)o1 60333812 QPKHIXMQBTWFRN-QGZVFWFLSA-N 394.471 4.162 0 40 GIAB O=C(NCc1nc(-c2ccccc2)cs1)[C@@H]1COc2ccc(Cl)cc2C1 65514060 CEZYVFYFOIDBLW-HNNXBMFYSA-N 384.888 4.331 0 40 GIAB Cc1ccc(CN(C(=O)NC2CCC(O)CC2)[C@H]2CCc3ccccc32)cc1 69347728 SXJIWMXNFZFXSA-BBHUYCHWSA-N 378.516 4.498 0 40 GIAB Cc1cc(-c2csc(-c3cnccn3)n2)c(C)n1NC(=O)c1ccccc1 69484240 FVVNSJFGASGAMG-UHFFFAOYSA-N 375.457 4.069 0 40 GIAB COc1ccc(NC(=O)N[C@@H](CNC(=O)OC(C)(C)C)C2CCCCC2)cc1 72275357 IRVJQJQNBLMMPM-SFHVURJKSA-N 391.512 4.290 0 40 GIAB CCOC(=O)N(C)c1ccc(NC(=O)c2cc(NC)nc3ccccc23)cc1 72289288 NPVRMEGCGKXGDH-UHFFFAOYSA-N 378.432 4.122 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCCN(C(=O)CC)C1 72391289 TYJZFJNVDSZMQE-DEOSSOPVSA-N 378.516 4.051 0 40 GIAB O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(COc2ccc3ccccc3c2)o1 84606006 JJLAJPJUPVBLTI-LADGPHEKSA-N 399.446 4.400 0 40 GIAB CCOC(=O)C1=NN(c2ccccc2)[C@H](c2nc(-c3ccc(C)c(F)c3)no2)C1 84792494 RXLKDWMAMKBPIY-SFHVURJKSA-N 394.406 4.055 0 40 GIAB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 89522638 MQCIWSCCLMXELI-CABZTGNLSA-N 398.290 4.397 0 40 GIAB Cc1ccc(-c2nc(CC(=O)Nc3ccc(OCC(=O)O)cc3C)cs2)cc1 95425245 RAJZOMPMZJYYIE-UHFFFAOYSA-N 396.468 4.072 0 40 GIAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)NC(C)C)c2ccccc23)o1 96052648 PIXBJCRDOMXCIT-GOSISDBHSA-N 394.515 4.164 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccoc3)CC2)c2ccccc21)NCC1CC1 96052664 MEWRKBKXKOMOJC-FQEVSTJZSA-N 378.516 4.217 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2ccc(Br)cc2)c2ccccc21 100565110 HCEUVUQBWVUYQU-INIZCTEOSA-N 379.217 4.047 0 40 GIAB CCOC(=O)NC(NCC[C@@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F 100784594 ZETZIXQVQJONKM-SNVBAGLBSA-N 397.319 4.033 0 40 GIAB COc1cccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1 102604285 GZFQLWAWZVGPJB-LHSJRXKWSA-N 388.427 4.058 0 40 GIAB C[C@H](NC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1)[C@@H]1CCOC1 108351429 QWXMQSWEZJQGAP-YGKZAACZSA-N 394.540 4.338 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 118916000 NGPBGXXVOJHCFZ-ANBXNEBRSA-N 396.575 4.406 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@H]2C1 136534683 FPXOCIURGCVJDN-SFTDATJTSA-N 388.467 4.401 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 205614306 QHJZBLQKARKPTJ-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cccc(N2CCCC2=O)c1 219215264 NGWZBJISMQKLHR-LJQANCHMSA-N 378.472 4.154 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1cccc(Cl)c1 223205117 DUADLQRKQKTTQS-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225123527 WZYKUJLBPZYYNR-PMACEKPBSA-N 380.532 4.178 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3nnc(SC(C)C)s3)cc2)n1 225295575 MADUZAODDGNLPJ-UHFFFAOYSA-N 387.534 4.153 0 40 GIAB O=C(NC[C@@](O)(c1ccco1)c1cccs1)c1cccc(C(F)(F)F)c1 225586565 OIINBKQHSRBSOH-QGZVFWFLSA-N 381.375 4.026 0 40 GIAB O=C(CCc1c(F)cccc1Cl)N[C@H](c1cccnc1)C1CCOCC1 225619345 WMOQYKZSLTUKTC-FQEVSTJZSA-N 376.859 4.091 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(C)c2)c1 226355271 FNHOSNSBFODHPD-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=C(O)c1sc2c(Br)cc(Br)c(O)c2c1Cl 228934972 MIRPNPDRQCVZJW-UHFFFAOYSA-N 386.448 4.484 0 40 GIAB CCCCOc1ccc(NC(=O)N[C@@H](Cn2nccn2)c2ccccc2)cc1 238858202 KFCVSBGIDXWGAF-FQEVSTJZSA-N 379.464 4.020 0 40 GIAB CC(C)Sc1ccc(CC(=O)NC2CCN(c3cc(C4CC4)[nH]n3)CC2)cc1 253408972 ZDWMIDQSJKNBAH-UHFFFAOYSA-N 398.576 4.115 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257203897 ASDCOHPYUGKRDT-KRWDZBQOSA-N 381.863 4.334 0 40 GIAB O=C(c1ncccn1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257223088 DVVFLLXVFRWZDL-KRWDZBQOSA-N 382.851 4.076 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)c1 257288604 PUWTWLXAKSEKNK-HXUWFJFHSA-N 390.483 4.223 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408562637 RBONBPBUHJWMMU-UHFFFAOYSA-N 395.912 4.323 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2cccc(Br)c2)c(F)c1F 408621311 LOANJOLFWOGLNN-UHFFFAOYSA-N 378.119 4.266 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 408627226 LLEHCNWNYZNJHN-UHFFFAOYSA-N 398.351 4.432 0 40 GIAB COc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1OC 409026609 UKGAOKIJKTXBDL-UHFFFAOYSA-N 383.872 4.160 0 40 GIAB COc1cc(CNc2cccc(C)c2C)cc(I)c1O 409117693 LZNONTUBKWSTGZ-UHFFFAOYSA-N 383.229 4.234 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(Sc3ccc(C)cc3)o2)C1=O 409134242 NJMOUXNCEJOZPY-RVDMUPIBSA-N 375.471 4.422 0 40 GIAB Cn1cc(CNCC2(C(F)(F)F)CCC2)c(-c2ccc3c(c2)OCCCO3)n1 513027281 KEJIVJZQLRLSEZ-UHFFFAOYSA-N 395.425 4.071 0 40 GIAB CCc1oc2ccccc2c1CC(=O)N1CCC(c2ncc(Cl)cn2)CC1 585123998 ZFQLHEXMKYDQDR-UHFFFAOYSA-N 383.879 4.387 0 40 GIAB CCOc1ccccc1NC(=O)N1CCC(c2ccc3cccnc3n2)CC1 653918811 HVGNJAYNUWGXTK-UHFFFAOYSA-N 376.460 4.440 0 40 GIAB CC(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)cc1 1554647434 SIKMKCQLFLYJFX-WOJBJXKFSA-N 396.443 4.267 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)n1 1615118592 GDFXJZUJCJKMMK-HSZRJFAPSA-N 398.526 4.079 0 40 GIAB O=C(Nc1nc([C@H]2CCCN2Cc2ccc(F)cn2)cs1)c1ccccc1 1615189490 USXSDXLHLNABDZ-GOSISDBHSA-N 382.464 4.267 0 40 GIAB Cc1ncsc1CN1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 2037839907 FDNQESLOBARCEJ-IBGZPJMESA-N 391.924 4.486 0 40 GIAB COc1ccccc1CCN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@]21O 783528 DFVZPTIEAIRICM-KNQAVFIVSA-N 388.577 4.010 0 40 GIAB CCOC(=O)c1cccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)c1 957760 BSLMWZUWMHUXAG-UHFFFAOYSA-N 385.445 4.097 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2 993950 COVMLLNVWXBYEF-UHFFFAOYSA-N 387.457 4.173 0 40 GIAB O=C(Nc1ccc(F)cc1F)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725349 SSMJJLKIIRRWCX-HNNXBMFYSA-N 394.683 4.427 0 40 GIAB C[C@@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccc(Cl)cn1 3435392 WUTZFQSLBGVPMH-GFCCVEGCSA-N 398.846 4.083 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 4134009 CYFWHUSLYTZUFN-HZPDHXFCSA-N 383.831 4.177 0 40 GIAB O=C(/C=C/c1cccs1)NCCCCCCNC(=O)/C=C/c1cccs1 4536302 GKEALEIOXDNQTA-WGDLNXRISA-N 388.558 4.329 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 4995450 FGYKBMBRPAKNJI-HXUWFJFHSA-N 395.890 4.222 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(OCc2ccccc2)cc1 5271067 UTSLEDGVMIGZDT-UHFFFAOYSA-N 399.450 4.004 0 40 GIAB CSc1nc2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2s1 5864072 IAEZHPGUHJWCPP-UHFFFAOYSA-N 396.497 4.140 0 40 GIAB COc1ccc(OC)c(C(=O)COc2ccc(Cl)cc2Br)c1 6112533 QYAVOSYWQOGMCC-UHFFFAOYSA-N 385.641 4.381 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 6141923 ZLBKIKQNEKMCHU-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@@H]32)cc1 6606391 DBNZSTWAWLVZQS-IKGGRYGDSA-N 395.505 4.169 0 40 GIAB O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccccc1 6625552 VKASBBFEUDBRCI-UHFFFAOYSA-N 386.498 4.351 0 40 GIAB CCc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccccc2)cc1 6943842 IJRQGPGSVKQCDG-UHFFFAOYSA-N 394.544 4.361 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 7472786 MNNYRKBALSDHHJ-LBPRGKRZSA-N 380.341 4.145 0 40 GIAB CCc1sc(-c2nnc(CSc3nnc(-c4ccncc4)n3C)o2)cc1C 7735591 GBIXSCRQJUKNQP-UHFFFAOYSA-N 398.517 4.152 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1Cl 7748109 GWFATMWZZLHUPA-UHFFFAOYSA-N 382.641 4.055 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ccc(F)c(F)c2)cc1 7927575 LUDXKEIGCYSULO-UHFFFAOYSA-N 378.444 4.178 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3cccc(CO)c3)cc12 7965350 FZDVDUFZALKOHQ-UHFFFAOYSA-N 377.469 4.199 0 40 GIAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc32)cc1 8012534 LQIXOUGFWAUQNR-UHFFFAOYSA-N 393.468 4.036 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc(-c2cccs2)n[nH]1 8133193 KXPOUDFCGJJGOX-KBPBESRZSA-N 386.546 4.151 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CSc1ccc2c(c1)CCC2 8349859 NKXPMFAKDNTVFN-INIZCTEOSA-N 392.528 4.068 0 40 GIAB COCCN(CCOC)Cc1c(-c2ccccc2)nc2ccc(C)cc2c1O 8700919 AWTHWRGSBYHTMF-UHFFFAOYSA-N 380.488 4.011 0 40 GIAB COc1ccc([C@@H](NC(=O)Cc2cccc3ccccc23)c2nccn2C)cc1 8775276 VZCDITKJZLXEMD-HSZRJFAPSA-N 385.467 4.030 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 8992048 OIRFHMDJCYCLTD-CQSZACIVSA-N 393.443 4.030 0 40 GIAB Cc1ccc(N2C[C@@H](CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1 9040545 KWFPMAFWEQVDJS-CQSZACIVSA-N 391.393 4.188 0 40 GIAB CCOc1ccc(CC(=O)NC[C@H](c2cccc3ccccc23)N(C)C)cc1 10330447 RWMIOBQSOHLRBQ-HSZRJFAPSA-N 376.500 4.200 0 40 GIAB Cn1nc(C(F)(F)F)cc1[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)on1 12119638 UXHGPUFCPFTIFI-ZDUSSCGKSA-N 382.386 4.062 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 12507773 KXWMJHQFKARQMR-UHFFFAOYSA-N 379.803 4.303 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(C)cc2Cl)cc1OC(F)F 12740607 LTZSYOYEPACVJA-UHFFFAOYSA-N 377.796 4.059 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)c1 12789827 JUISMLKCWUPEIT-CALCHBBNSA-N 387.549 4.255 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)SCc2nc(-c3ccccc3)no2)cc1 12986947 KCHFMOMVGKTYSZ-CQSZACIVSA-N 381.457 4.200 0 40 GIAB CSc1ccc(N2C[C@H](C(=O)N[C@@H](c3ccccc3)C3CC3)CC2=O)cc1 13004497 UVFYBNXJQOYQSM-UTKZUKDTSA-N 380.513 4.029 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)C1 13165130 STORBDISMMGJJB-IXDOHACOSA-N 383.463 4.329 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12 13548831 VWEIEKSMONCZIE-WMLDXEAASA-N 379.268 4.202 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2C(N)=O)C1 14093580 FWNFXDHDQCEMPX-JTQLQIEISA-N 396.434 4.172 0 40 GIAB COc1ccc(F)c(CN(Cc2ccccn2)Cc2cccc(OC)c2OC)c1 14628868 ZAYNPSNTFHYDFV-UHFFFAOYSA-N 396.462 4.449 0 40 GIAB CCCc1nn(CC(=O)Nc2ccc(C)c(Cl)c2)c(=S)n1-n1cccc1 16807053 PFSFNOGAHFTHBM-UHFFFAOYSA-N 389.912 4.080 0 40 GIAB O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccc(F)cc1 16956626 ORTKJYZNZGOZMI-UHFFFAOYSA-N 376.457 4.082 0 40 GIAB Cc1cc2nc(-c3ccc(NC(N)=S)cc3O)oc2c(Br)c1C 20156905 SZTRANDZAGGOOO-UHFFFAOYSA-N 392.278 4.235 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CCc1cccc(F)c1)CO2 20480174 PQHAQELSOJBJKD-UHFFFAOYSA-N 379.431 4.124 0 40 GIAB O=C(COc1ccc(Cl)cc1)N1CCCC[C@@H]1CCN1CCCCCC1 21170789 NDSJXWUBLIUBQC-LJQANCHMSA-N 378.944 4.366 0 40 GIAB Cc1cccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1C 22605144 OAEHEGUYFMDMEI-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCCSc3ccccc32)C1 23024839 IGCZHKRVDRZWFY-OAHLLOKOSA-N 386.542 4.129 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)CCCn1cnc2ccccc2c1=O 23113930 HTIWOZGRBXUSSU-HNNXBMFYSA-N 383.879 4.050 0 40 GIAB O=C(CSCc1ccccc1Cl)NCc1ccccc1CN1CCCC1 24190096 GHPLHGYQLAYECZ-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB COc1ccc2oc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(C)c2c1 25686546 WTADCFBBAFSDDQ-RMKNXTFCSA-N 390.483 4.221 0 40 GIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccccc1 26089881 NKSPACISXLNQBL-UHFFFAOYSA-N 393.493 4.178 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1C 27993867 HNFPOHJEMVQWAA-KRWDZBQOSA-N 399.422 4.379 0 40 GIAB Cc1cc(C)n(-c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)n1 30533245 WSDYCIROYRMKJX-UHFFFAOYSA-N 389.480 4.351 0 40 GIAB O=C(CCNC(=O)Nc1ccccc1)Nc1ccccc1N1CCCCCC1 31097200 XWNXYCHOQNYRRA-UHFFFAOYSA-N 380.492 4.217 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)o2)cc1 32772865 OEJFCNMTEWCYNE-CYBMUJFWSA-N 390.395 4.121 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 32904518 KEHBIKDNCOUNEB-NDEPHWFRSA-N 389.480 4.381 0 40 GIAB CC[C@@H](NC(=O)c1cnc2c(c1)c(C)nn2-c1ccccn1)c1ccc(C)cc1 32915798 FWHQDHXBSBNPMK-HXUWFJFHSA-N 385.471 4.313 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 35183161 GRNZPDVXMDBGHG-IAGOWNOFSA-N 375.255 4.251 0 40 GIAB biogenic Cc1ccc(-n2nnc(C(=O)NC3CCCCC3)c2-c2ccncc2)cc1C 38651766 ATEDVVFRFMFQAT-UHFFFAOYSA-N 375.476 4.009 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 39750590 DAJKUCUXMOVJCL-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)cc1 39761082 CAFQCAYUYPQBPL-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB C[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1F 40024113 UMGPTADTBBKECG-AWEZNQCLSA-N 395.400 4.437 0 40 GIAB COc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c(OC)c1 40140269 WOLMZAJKCAVUIS-UHFFFAOYSA-N 391.471 4.411 0 40 GIAB C[C@H](C(=O)Nc1cccc2ncccc12)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154736 VFMJOSVFKFZTPH-VFNWGFHPSA-N 395.890 4.289 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](C(=O)N1CC(C)(C)[C@@H]1c1ccccc1)C(C)C 48374650 UIRJXLLHWJHECO-RTWAWAEBSA-N 378.516 4.359 0 40 GIAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(Cl)c1OC 50547982 SLEVGSNTHZAGPM-DHDCSXOGSA-N 390.848 4.451 0 40 GIAB CCOC(=O)[C@H](CNC(=O)c1ccc(SC(F)F)cc1)Cc1ccccc1 58011250 YCRNLLWKGVLRHO-INIZCTEOSA-N 393.455 4.153 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176061 XGRWISXDRXPQSS-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB COC(=O)c1cc(OCC(=O)Nc2ccc(C)cc2Cl)c2cc(C)ccc2n1 65033107 LUSIDENBCKICNS-UHFFFAOYSA-N 398.846 4.309 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCN(Cc4ccc5ccccc5n4)C3)n2)c1 72369891 FRNUGLUWGZHCGL-GOSISDBHSA-N 386.455 4.283 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCCN2C(=O)C2CCOCC2)n1 72384278 VDDLEPJLWCRVDE-GOSISDBHSA-N 399.466 4.197 0 40 GIAB CCNC(=O)[C@@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C2CCCC2)C1 72395919 RHJVZYPXSYYEAC-XMMPIXPASA-N 395.547 4.353 0 40 GIAB COC(=O)c1ccc2nc(-c3cccc(I)c3)sc2c1 73740430 UXHSNJNVYXCSAL-UHFFFAOYSA-N 395.221 4.355 0 40 GIAB COc1ccc2nc(NC(=O)N3C[C@H](C)O[C@H](c4ccccc4)C3)sc2c1 84714095 CNORKVWJTNSCIO-GUYCJALGSA-N 383.473 4.299 0 40 GIAB COCCn1c(C(=O)Nc2nc(-c3cccnc3)cs2)cc2ccccc21 95475894 DJPVLDYGBKWUIC-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB Cc1cc(CN2CCC(c3nc4ccc(-c5cccc(F)c5)cn4n3)CC2)no1 96155762 YRYWUYCQUXSLQH-UHFFFAOYSA-N 391.450 4.211 0 40 GIAB O=C(NCc1ccc(C(=O)c2ccco2)s1)c1cc(-c2ccccc2)on1 211081972 IEDDSWKGBXOPIB-UHFFFAOYSA-N 378.409 4.157 0 40 GIAB CC(C)CCNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1 217652743 WXSCETHNPBSSGN-UHFFFAOYSA-N 394.537 4.012 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1ccc(Cl)c(C)c1)CC(C)(C)O2 218941139 GLGBZDNZPBRDFF-GOSISDBHSA-N 389.879 4.454 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1C 219311498 XRSWGDFSAAGBHB-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(C)=O 223118092 FNYIMMZYUPXTCD-NRFANRHFSA-N 386.923 4.216 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 223561434 FQTSJABHZRMGJT-OAQYLSRUSA-N 396.531 4.098 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223725327 DZCLPCIAZSCLGQ-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1 223935280 RFVDHTJGNFTDSL-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224097310 XWBLDPFSIRVBHW-HXUWFJFHSA-N 396.531 4.035 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccccc1C 224221355 PRKDNJJUELIBQU-OAHLLOKOSA-N 398.322 4.196 0 40 GIAB C[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(F)cc1 225474707 JHLKVZVDUUGFIO-HNNXBMFYSA-N 385.508 4.499 0 40 GIAB Cc1ccccc1COc1ccc(/C=C/c2nnc(N)o2)cc1Br 226338002 CMSCBDNPPOAEEA-VQHVLOKHSA-N 386.249 4.472 0 40 GIAB Cc1cc(NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)cn2)n(C(C)C)n1 226751168 ICFDWTGSCOWTKS-UHFFFAOYSA-N 377.370 4.229 0 40 GIAB C[C@H]1CN(Cc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C(F)(F)F)cc2)C[C@@H](C)O1 245224769 DFCAJLHVSVTMMP-WTLGNFPFSA-N 398.469 4.147 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@](O)(c1ccsc1)c1cccs1 253399818 KACFZCILBNFZDV-GOSISDBHSA-N 393.530 4.093 0 40 GIAB C[C@]1(O)CCN(C(=O)c2ccccc2Cl)C[C@@H]1Oc1cccc(Cl)c1 257223590 DYAGMISSMQOYGF-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(CC2CCCCC2)C1 257231224 GFVQGBYOYBJJDG-NRFANRHFSA-N 394.563 4.442 0 40 GIAB Cc1ccccc1-c1ccccc1CC1(C(N)=O)CCN(C(=O)CC(C)C)CC1 257312598 UOSSLYIVIBTOAX-UHFFFAOYSA-N 392.543 4.345 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC 260814597 KZWIPDTVVDPCMH-VFCRVFHLSA-N 377.481 4.184 0 40 GIAB O=S(=O)(NC[C@@H](c1ccco1)c1cccs1)c1ccc(F)c(Cl)c1 585146675 BBJALJQGSMJOEU-LBPRGKRZSA-N 385.869 4.244 0 40 GIAB O=C(NC1CCN(CC(F)F)CC1)c1ccc2c(ccn2Cc2ccccc2)c1 683313877 VTMNNKNEQTYTPA-UHFFFAOYSA-N 397.469 4.149 0 40 GIAB C[C@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)[C@@H]1COc2ccccc21 1548449241 WXFCLZJVDLEBTJ-PXNSSMCTSA-N 390.483 4.201 0 40 GIAB O=S(=O)(N[C@H](c1cccs1)C1CCOCC1)c1ccc2c(c1)CCCC2 1565523377 MLNUKWRJLLTBBZ-FQEVSTJZSA-N 391.558 4.073 0 40 GIAB Cn1cncc1C1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 1775966927 RJYIPXANWXKZAK-UHFFFAOYSA-N 386.455 4.248 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)cc2)CC1 1775977230 GXNOJUWKKKSHEV-LJQANCHMSA-N 393.508 4.305 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ncc(F)cc2F)CN1c1ccc(F)cc1 2037988497 OPSPZMNARCJGJT-NRFANRHFSA-N 389.421 4.163 0 40 GIAB CCc1ccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1786184 OFRKJOXNOQGBSU-UHFFFAOYSA-N 375.255 4.334 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccnc3SC)n2)cc1OC 2639704 NJITUXUSIAFCHJ-UHFFFAOYSA-N 387.486 4.197 0 40 GIAB CCCSc1nnc(CSc2ncccn2)n1-c1ccc(OCC)cc1 2706117 KTBNBWNVOCXALT-UHFFFAOYSA-N 387.534 4.250 0 40 GIAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(C)=O)ccc3c2=O)cc1 3273141 QZMMBHDTUODQHR-UHFFFAOYSA-N 392.329 4.455 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 3393357 HJONCKBEBRBRTH-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1C 3474551 TVILHXFDPZFSCA-UHFFFAOYSA-N 384.382 4.179 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cl)cc1Cl 4107183 BEGACCUJOACWPB-UHFFFAOYSA-N 392.198 4.067 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(C)ccc1OC)C12CC3CC(CC(C3)C1)C2 4577921 CVOWOQXWMQJYLE-LTUUKXNJSA-N 377.550 4.277 0 40 GIAB COCCN(C(=O)CCc1ccccc1)c1nnc(-c2ccc(C)cc2)s1 4880554 HKOYRVWGDJDICM-UHFFFAOYSA-N 381.501 4.126 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)[C@@H]1C 4890289 QCIAKYXRDCIWGZ-RKVPGOIHSA-N 384.549 4.178 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1 5191633 JLBZQILQORKEOR-UHFFFAOYSA-N 392.889 4.467 0 40 GIAB COCCSc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 5254048 QQNHJQQQXOTQLK-UHFFFAOYSA-N 379.294 4.227 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2o1 5455353 WOFXZOVZOCCSLM-UHFFFAOYSA-N 398.484 4.168 0 40 GIAB COc1ccc2c(CC(=O)Nc3nnc(Cc4ccccc4)s3)coc2c1 5549389 LLVKOTGEWVBVJZ-UHFFFAOYSA-N 379.441 4.065 0 40 GIAB CCc1sc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C 5635840 YTZBRSLXSMNQSS-UHFFFAOYSA-N 392.546 4.046 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C[C@@]1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 5722359 CEIIMNABGZPOEZ-IBGZPJMESA-N 389.238 4.196 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 6235236 GCWPFLGTADYDQU-UHFFFAOYSA-N 394.452 4.233 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1 6237434 VTGTYGAWBNNTLA-UHFFFAOYSA-N 385.514 4.329 0 40 GIAB COC(=O)C1=NC(S)=N[C@H](c2ccccc2)[C@@H]1c1nc2ccccc2s1 6379189 ZBRZDYNVWPWRBQ-LSDHHAIUSA-N 381.482 4.035 0 40 GIAB COC(=O)CCSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 6879107 GDJSINSUNWMQHY-UHFFFAOYSA-N 387.892 4.302 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2ccc(Br)s2)cc1OC 7980554 VUDBQMWDQDJGAH-UHFFFAOYSA-N 384.295 4.190 0 40 GIAB O=C(COc1ccc2ccccc2c1)N(Cc1cccs1)C[C@H]1CCCO1 8062687 JYOMPHULIBPQOV-HXUWFJFHSA-N 381.497 4.488 0 40 GIAB O=C(CNc1cccc2ccccc12)Nc1cc(Cl)ccc1-n1cncn1 8189259 PHFPKLHNXLNORO-UHFFFAOYSA-N 377.835 4.125 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc(Cl)c2cccnc12 8195952 OHQQCCABIQCALC-UHFFFAOYSA-N 398.846 4.044 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cccc(C)c3n2)cc1 8472016 XYWFSTUDACQQHA-SFHVURJKSA-N 376.456 4.128 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1ccc(F)c(Cl)c1 9627754 JITZUCYICKCZIL-UHFFFAOYSA-N 389.839 4.369 0 40 GIAB COc1ccc2cc(CNC(=O)Cc3ccc(Br)cc3)ccc2c1 9873778 ZIWTUDWDXUBAIH-UHFFFAOYSA-N 384.273 4.470 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NC[C@@H](c4ccco4)N4CCCC4)cc3c2C1 10090446 XQCOAPGXOOWRDG-AOMKIAJQSA-N 391.515 4.453 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccc(OC)nc3)c3ccccc3n2)cc1 11005820 OTHVQPXXBOZBCR-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)c3sc(C)nc23)no1 12232812 VCLWPCHIHCFFDZ-UHFFFAOYSA-N 397.485 4.089 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1C 12525435 TUKWAAWEKFOFEO-MRXNPFEDSA-N 379.913 4.063 0 40 GIAB Cc1cc2ncc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c(C)n2n1 12535741 SDCGKDRIHLPEQB-UHFFFAOYSA-N 382.427 4.142 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nc(N)c2c(C)c(C)sc2n1 12545544 FYFLRVCTLDLTCC-NSHDSACASA-N 388.518 4.018 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)Cc1csc2nc(-c3ccccc3)cn12 12551204 MWOUPBFMDNCYKW-HNNXBMFYSA-N 391.496 4.491 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1 12554382 KFMJPEJULCSLQJ-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB O=C(CN1CCc2ccccc21)N1N=C(c2cccs2)C[C@H]1c1ccco1 12554742 NYLMOQJYFGUARR-SFHVURJKSA-N 377.469 4.082 0 40 GIAB CSc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 12767793 VWRHEBOWDJESAR-UHFFFAOYSA-N 393.512 4.487 0 40 GIAB Cc1cc(C)cc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1 12773674 KVBSTTAAMCXWNG-SFHVURJKSA-N 380.513 4.485 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12776173 QQGZLAQENYEVGE-UHFFFAOYSA-N 392.833 4.418 0 40 GIAB CC[C@H](NC(=O)Cn1c(S)nnc1-c1ccc(C)cc1)c1ccc(C)cc1 12791331 YVPBXQTYAQGLCX-SFHVURJKSA-N 380.517 4.118 0 40 GIAB O=C(c1cccnc1S)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 12971248 TZRKJUMHKJKFSH-UHFFFAOYSA-N 395.553 4.057 0 40 GIAB C[C@H](c1nnc(-c2cccs2)o1)N(C)Cc1cnn(Cc2ccccc2)c1 12994347 VVOGSYOHWISEHL-OAHLLOKOSA-N 379.489 4.236 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)Cn3cnc4sccc4c3=O)cc2)c1 13012298 QTMOUVHSPOCRAW-UHFFFAOYSA-N 391.452 4.197 0 40 GIAB COc1ccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)cc1 13689868 QTIHWENRKWQJFW-UHFFFAOYSA-N 397.544 4.286 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)C)cc3)n2C)cc1 14101981 QKYUEYCDBRMXJK-UHFFFAOYSA-N 396.516 4.345 0 40 GIAB Cc1cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c2c(C)nn(C)c2n1 14169869 CTDBFIAMBZCPTI-OAQYLSRUSA-N 384.483 4.299 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 15518863 MIGBXXSJBYHYFG-LJQANCHMSA-N 399.579 4.253 0 40 GIAB CC(C)C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 19085145 WAEDMGCVKOZERB-CFVMTHIKSA-N 386.462 4.189 0 40 GIAB Cc1ccc2c(CC(=O)N3CCC[C@H]3c3nnc(-c4ccccn4)o3)coc2c1 19221623 GGGIZANNZQBKJC-SFHVURJKSA-N 388.427 4.092 0 40 GIAB C[C@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1 19457705 NGXDXKYEFKNTOA-MSOLQXFVSA-N 395.478 4.129 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H](C)Cn2cnc3ccccc32)c(OC)c1 19457715 XEQFWPBBDUAFEL-JXFKEZNVSA-N 393.487 4.053 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccccc2)C1 19591593 FTECGSYSIJDGQX-SANMLTNESA-N 398.506 4.175 0 40 GIAB CC(=O)N1CC[C@H]2[C@H]1CCCCCN2Cc1ccc(OCc2ccccn2)cc1 19712348 ZLDWRSZPYNIBBD-BJKOFHAPSA-N 393.531 4.026 0 40 GIAB CC(C)C(=O)N1CCC([C@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1 19745028 WXQDNOZVXUIQOF-DEOSSOPVSA-N 384.564 4.143 0 40 GIAB Cc1sc(NC(=O)c2ccccc2F)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796618 KIBBVMPWXKYSTI-SNVBAGLBSA-N 397.431 4.229 0 40 GIAB C[C@@H](O)CNCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12 22075223 FHEROJKPWBCFSN-QGZVFWFLSA-N 398.934 4.132 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCC(=O)c3cccs3)n2)C1 22293669 VERNBCIOSGSZAA-ZIAGYGMSSA-N 391.562 4.284 0 40 GIAB C[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(F)cc1 22622552 MIVIKPYLEAHJPO-SNVBAGLBSA-N 386.648 4.498 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c1 23172659 PYNHBNGGQNRGAN-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB CN(Cc1ccsc1)C(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23957917 IZVLPYZKLSLZKP-LJQANCHMSA-N 392.524 4.412 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(Cc2ccccc2)CC1 24177381 JMKIIBUJAHYTCB-UHFFFAOYSA-N 379.891 4.155 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC(=O)c1ccc(Cl)s1 24190722 UVIREEKHNHZMGE-UHFFFAOYSA-N 387.892 4.209 0 40 GIAB COc1ccc(CCNC(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1OC 24973108 IZWBYCXSTNESMI-UHFFFAOYSA-N 397.302 4.395 0 40 GIAB C[C@@H]1CCCC[C@@H]1N/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21 25227674 PTSJWDACVCTRIA-VYHHNTDYSA-N 395.890 4.431 0 40 GIAB CCCOc1ccccc1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 27747878 DKJQUFJXAVZSAB-JOCHJYFZSA-N 396.531 4.441 0 40 GIAB biogenic COc1ccc(-c2n[nH]cc2[C@H]2Nc3ccccc3C(=O)N2CC(C)C)cc1 28795540 KIGVJKUFSCJUGP-NRFANRHFSA-N 376.460 4.308 0 40 GIAB O=C(NCc1ccccn1)c1cc(Br)ccc1OCc1ccccc1 29738533 YNCHHCOASPIPGE-UHFFFAOYSA-N 397.272 4.353 0 40 GIAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cc(Cl)c[nH]2)c2ccccc2)cc1 31627803 KIUXAFWPWPFKPT-SFHVURJKSA-N 384.819 4.214 0 40 GIAB Cc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3C)cs2)o1 32325134 VPPVKUXEIMSQFL-UHFFFAOYSA-N 375.500 4.312 0 40 GIAB O=C(NCCc1nc(-c2ccccc2)no1)C(c1ccccc1)c1ccccc1 32593727 DFYGWSZCCXWAGV-UHFFFAOYSA-N 383.451 4.227 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H]2CCc3ccccc32)cc1 32843553 HVJIOJPYPIVGSW-JOCHJYFZSA-N 376.456 4.217 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1S(=O)(=O)Nc1cccc(Cl)c1 32960609 HWFZGIRJDUDIEZ-WBMJQRKESA-N 378.881 4.044 0 40 GIAB Cc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 35289486 KZUIWZMNCBEBHM-NOTZXAQLSA-N 377.532 4.380 0 40 GIAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1cccnc1Cl 36007194 PHCQZKMXAYSSFN-KRWDZBQOSA-N 389.933 4.444 0 40 GIAB Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c12 36618348 RSGJQYWYBOTDGA-BLLLJJGKSA-N 393.443 4.235 0 40 GIAB Cc1ccc([C@@H](CNC(=O)C2(c3cccs3)CCCC2)N2CCOCC2)cc1 38629507 XHCVUCNRXZNGEN-HXUWFJFHSA-N 398.572 4.058 0 40 GIAB O=C(Nc1ccc(SC2CCCC2)cc1)N1CCN(Cc2cccnc2)CC1 40105013 FTFKVYZUSGUJNY-UHFFFAOYSA-N 396.560 4.466 0 40 GIAB CCC[C@@H](NC(=O)[C@H](C)S(=O)(=O)Cc1cc(C)ccc1C)c1ccccc1 40121865 RDQITBCRPVGNQT-GHTZIAJQSA-N 387.545 4.264 0 40 GIAB OC1=Nc2c(ncn2-c2cccc(Br)c2)[C@@H](c2ccc(O)cc2)C1 40287005 OWNCBQSIFJUVHA-OAHLLOKOSA-N 384.233 4.464 0 40 GIAB CSc1cc(C(=O)CSc2nc(-c3ccccc3)n[nH]2)ccc1NC(C)=O 43242868 BMZRZLMTRMXMSD-UHFFFAOYSA-N 398.513 4.127 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)Sc2ccc(OC)cc2)ccc1Cl 44846165 PFKDNKKGQBPWLR-NSHDSACASA-N 379.865 4.255 0 40 GIAB COc1ccc(SCC(=O)NCCCc2ccccc2Cl)cc1OC 44848364 OOCQRAIEFBLTSL-UHFFFAOYSA-N 379.909 4.198 0 40 GIAB Cc1cccc(CN2CCC(C(=O)N[C@@H](C)COc3ccccc3C)CC2)c1 44852549 XJASJBMDSZIXFG-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccccc2Cl)cc1OC 49550600 HKCLBRACXLRQSN-OAHLLOKOSA-N 397.862 4.076 0 40 GIAB O=C(Nc1cc(Cl)ccc1OC[C@@H]1CCCO1)c1cnc2ccccc2n1 56274831 MCJIBJJJKHGPHI-AWEZNQCLSA-N 383.835 4.093 0 40 GIAB Cc1nn(C(C)C)c(C)c1NC(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 58158862 LZLUXKVUTKAYHE-UHFFFAOYSA-N 389.887 4.270 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc3ccccc23)ccc1OCCCC(=O)O 58248080 GSEMDBBUYOLOMZ-UHFFFAOYSA-N 399.468 4.193 0 40 GIAB Cc1nccc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)n1 58411817 NCDATWFEVFXWAW-UHFFFAOYSA-N 376.485 4.208 0 40 GIAB Brc1ccc(CSc2nnnn2CCc2cccs2)cc1 58466250 OTJWWNIYYDETOS-UHFFFAOYSA-N 381.324 4.032 0 40 GIAB CC(C)Oc1ncc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)cc1Cl 63583869 UNMYXUZRVUVYNZ-UHFFFAOYSA-N 391.874 4.378 0 40 GIAB O=C(NC[C@H]1CCCOC1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 65593582 CVEUASMXOKIPOD-OAHLLOKOSA-N 380.419 4.304 0 40 GIAB COc1ccccc1N1CCN(c2nccn3nc(-c4ccccc4C)cc23)CC1 67285472 WPTAIIAJSUSJJP-UHFFFAOYSA-N 399.498 4.040 0 40 GIAB O=C(NCC1(c2ccccc2)CC1)Nc1cccc(Cl)c1N1CCOCC1 69508589 GGSVNJZSAFFIAO-UHFFFAOYSA-N 385.895 4.030 0 40 GIAB Cc1ccc([C@@H]2CCCC[C@@H]2OC(=O)CCS(=O)(=O)C2CCCC2)cc1 72285098 QJZKBSKERWIBHV-PMACEKPBSA-N 378.534 4.312 0 40 GIAB O=C(c1cnccn1)N1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72349222 HGLAUENADZPRCL-UHFFFAOYSA-N 392.890 4.136 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2nccnc2-c2ccccc2F)C1 72358667 ZPKBZPUGHAUFSK-KRWDZBQOSA-N 391.446 4.068 0 40 GIAB Cc1nc(-c2ccc(CC(=O)Nc3cccc(-c4cnn(C)c4)n3)cc2)cs1 78985956 IBCSMAQTYASYGR-UHFFFAOYSA-N 389.484 4.095 0 40 GIAB O=C(CSCc1ccccc1)NCc1nn(C2CCCC2)c2c1CCCC2 96103953 LALFXXCPCXRHRV-UHFFFAOYSA-N 383.561 4.427 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2ccccc2)Oc2ccccc2N1Cc1ccccc1 96111772 PNKWSMJHKLVHKM-GMAHTHKFSA-N 384.479 4.255 0 40 GIAB biogenic,in-vitro Fc1cc(CN2CC[C@@]3(CCCN(Cc4nccs4)C3)C2)ccc1Cl 96215817 CIBIABHPONNAQE-LJQANCHMSA-N 379.932 4.424 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)cc2)cc1 100587352 VIYNPWILURWZPA-RTBURBONSA-N 394.858 4.269 0 40 GIAB COC(=O)c1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc4ccccc4c23)cc1 101353075 RMYNKBNNBLCTRZ-FDDCHVKYSA-N 388.423 4.396 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 102788092 PXNNOTNHODLLFS-BEILGFHUSA-N 381.495 4.112 0 40 GIAB COC(=O)[C@@H](C)Oc1ccc(NC(=O)CCCCCOCc2ccccc2)cc1 114668786 WHHSJXSJMXJQHP-GOSISDBHSA-N 399.487 4.343 0 40 GIAB CCc1nc(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)O)n[nH]1 213392745 JNTHGMOMXPCHTK-ATVHPVEESA-N 381.457 4.164 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 222627674 DMRPSQILPUWBRY-KRWDZBQOSA-N 384.545 4.111 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223756359 MYPYMIZNTXLJOH-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(CC)cc1 224625536 HCLUMDDNWOVIRH-QHCPKHFHSA-N 394.559 4.168 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 224629340 OSDMHBPBVQVSHF-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@@H](C)c1ccc(F)cc1 225851072 CHNXGKRQSHOWQK-AKGOGDBKSA-N 392.430 4.375 0 40 GIAB COC(=O)c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)cc1 257289746 PZZZKAWLMVBSOZ-FLWDDDKSSA-N 399.531 4.128 0 40 GIAB Cc1cc([C@H]2CCCCN2Cc2ncccc2F)nc(-c2c(C)noc2C)n1 257296499 RDCXFWPQTCHOCX-LJQANCHMSA-N 381.455 4.318 0 40 GIAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1 408627496 NAXRDZKGEXLSEK-UHFFFAOYSA-N 398.871 4.154 0 40 GIAB COc1ccc(OC)c(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 408627507 NFCWRJINLZKVKA-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2CC)cc1 409104988 HHTJRDWEAQSKAL-UHFFFAOYSA-N 380.517 4.431 0 40 GIAB O=S(=O)(NC[C@H](c1ccco1)c1cccs1)c1ccc2c(c1)CCCC2 585146828 WLHGBOUUUJUTPS-GOSISDBHSA-N 387.526 4.330 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCOCC1)c1ccccc1Br 618255333 BAPLZGIIDXFOLS-MRXNPFEDSA-N 380.307 4.408 0 40 GIAB Cc1ccc(C(=O)N(Cc2scnc2C)C[C@H]2CCNC2)cc1C(F)(F)F 638187319 PPMOWOHEADMHCO-AWEZNQCLSA-N 397.466 4.031 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)c2cc(C(C)C)[nH]n2)Cc2ccccc21 643553435 VFHIVBLVKYUORK-UHFFFAOYSA-N 396.535 4.493 0 40 GIAB O=S(=O)(N[C@H](c1cccs1)C1CCOCC1)c1cccc2ccccc12 1565523406 MZJBFYRPCSMGSA-FQEVSTJZSA-N 387.526 4.348 0 40 GIAB CCCc1noc2nc(CC)cc(C(=O)N3CCC[C@H](Cc4nccs4)C3)c12 1638595998 FSNNNVLZRHZDQG-CQSZACIVSA-N 398.532 4.289 0 40 GIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCC(F)(F)CC3)C[C@H]2C[C@@H]1O 2332242759 OGURSAVEOBKSMS-GQSCTRQFSA-N 389.490 4.166 0 40 GIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1O 2332242767 OWKLLYWUZSSGLI-WKZKVMAPSA-N 395.934 4.442 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc(OC)c1OC 815159 BCIVSEWDLLVDGY-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C1CCCCC1 900792 VSSIQNUQUMVFGU-UHFFFAOYSA-N 386.521 4.279 0 40 GIAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1 925233 LXLJJCOGAYFALB-UHFFFAOYSA-N 383.473 4.282 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(Cl)cc1 1071881 WFFYXKIWUZMGLR-GOEBONIOSA-N 378.881 4.227 0 40 GIAB COc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)cc1OC 1094772 UCAPNDQTYILIBG-UHFFFAOYSA-N 395.484 4.180 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccccc2Cl)NC(=S)N1 1250862 WQNIUDXVEBDRTQ-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC)c(Cl)c1Cl 1404545 VZJHWHBJKHKLRB-UHFFFAOYSA-N 388.272 4.048 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F 1404995 YSQJDEXVVOQYFM-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB COc1cccc(N2COc3c(cc4c5c(c(=O)oc4c3C)CCCC5)C2)c1 2117975 MFFMZCPHWPWKQS-UHFFFAOYSA-N 377.440 4.345 0 40 GIAB biogenic Cn1nc(C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1 2204459 ZODCVACWGWRMAG-UHFFFAOYSA-N 389.242 4.232 0 40 GIAB OCCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 2421531 WKBYSGZKUSWSJA-UHFFFAOYSA-N 379.510 4.480 0 40 GIAB Fc1ccccc1N1CCN(CCCNc2nc(=S)[nH]c3ccccc23)CC1 2932968 NQTVGLBISJBZSZ-UHFFFAOYSA-N 397.523 4.056 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 3318698 OZOMMQKVJDZPBA-BYIUCRAPSA-N 397.471 4.412 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(F)cc1 3533652 RCWUWFOMGXGEFU-RUDMXATFSA-N 381.234 4.243 0 40 GIAB O=S(=O)(C[C@@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1 3843080 VBXHFBVMPSOYMA-JOCHJYFZSA-N 396.508 4.263 0 40 GIAB biogenic Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccccc4)n3c2c1C 4161044 BTEHVNLXUCLWKP-UHFFFAOYSA-N 390.512 4.216 0 40 GIAB O=C(c1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 4360806 GGAATWIJQNYUBI-QFIPXVFZSA-N 386.407 4.278 0 40 GIAB O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 4689350 BKNWVZRETMMLQY-FZSIALSZSA-N 391.807 4.444 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 4736511 RKQGOGSFVJEGSO-UHFFFAOYSA-N 396.516 4.345 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](N3CCC(CCCc4ccccc4)CC3)C2=O)cc1 4784523 HNWXBSYLTKXPJH-HSZRJFAPSA-N 390.527 4.362 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCn2cccc2[C@H]1c1ccc(F)cc1 4853895 AVOSSDIYESYOII-LJQANCHMSA-N 390.867 4.075 0 40 GIAB CCOC(CSc1nc(N)c2c3c(sc2n1)CO[C@](C)(CC)C3)OCC 5305585 UDTGAOGQBOMWEE-GOSISDBHSA-N 397.566 4.006 0 40 GIAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccccc1)N2)c1ccco1 5561874 KKFDCDGRHWRAJJ-MSOLQXFVSA-N 385.427 4.270 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)o1)c1ccc(F)cc1 6111978 UWMKVPIDJDPDGY-UHFFFAOYSA-N 387.436 4.030 0 40 GIAB CCOC(=O)/C(=C/c1ccccc1Cl)c1nc2sc(C)c(C)c2c(=O)[nH]1 6187165 RRIFIFSEMIDZNJ-UKTHLTGXSA-N 388.876 4.359 0 40 GIAB CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1=O 6325715 NVTUQBNYHYJHIR-PDGQHHTCSA-N 396.468 4.069 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccc1Cl 6590534 HEBPJJZNWFRUEN-UHFFFAOYSA-N 375.815 4.496 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccccc1N1CCCC1 6590896 SOWGRAWGANZMDQ-UHFFFAOYSA-N 397.544 4.156 0 40 GIAB O=C(NCc1ccccc1Cl)c1nnc(Cc2c(F)cccc2Cl)o1 6822554 XDBFKKAEBQARLR-UHFFFAOYSA-N 380.206 4.036 0 40 GIAB CC[C@@H](CNC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1 7131431 XJJBUFGAGSFLKY-SJORKVTESA-N 379.456 4.179 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)c1ccc(OC[C@@H]2CCCO2)cc1 7197988 IWRSALYGZRBZLQ-IBGZPJMESA-N 379.412 4.256 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N2CCN(c3ccccc3)CC2)c1Cl 7609233 XKHRIAUDAITHDY-ZHACJKMWSA-N 386.927 4.007 0 40 GIAB CCCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1 7779618 QQGJHPMATMDVNX-UHFFFAOYSA-N 388.514 4.147 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1CCC(C)C 7985783 SCAZZIMMSGQZHV-UHFFFAOYSA-N 397.548 4.317 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccccc2)cc1)Nc1ccc(F)c(F)c1 8120975 JZOQKFBPPAHZNZ-UHFFFAOYSA-N 382.366 4.235 0 40 GIAB COc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 8164841 PKZQLBRREHAATN-KRWDZBQOSA-N 391.876 4.164 0 40 GIAB COc1ccc(NC(=O)c2ccc(CSc3nnc(C4CC4)n3C)cc2)cc1 8428347 VKOXIAIOIDXHNI-UHFFFAOYSA-N 394.500 4.246 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1 8556645 NSQIIJPUXTWAIV-UHFFFAOYSA-N 376.456 4.386 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 8959077 FBJLPHUJWAGFJW-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCc3ccccc3)cc21 8959678 BPOZOTGPCDJGTD-UHFFFAOYSA-N 380.488 4.420 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3cc4cccc(OC)c4o3)sc2c1 8960581 PUDSBVFKARFVQO-UHFFFAOYSA-N 382.397 4.090 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3cccs3)cc2c1 9237613 RCRFCHLJLMWYLY-UHFFFAOYSA-N 389.480 4.136 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1ccccc1SC[C@H]1CCCO1 9377523 QJXZUPKESAZNMC-QGZVFWFLSA-N 380.513 4.412 0 40 GIAB CCC(=O)Oc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)oc12 9431181 KGXLMGKVMZMDSM-UHFFFAOYSA-N 396.786 4.479 0 40 GIAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cccs2)cs1 9911922 HEZWLIBFPJEDAS-UHFFFAOYSA-N 392.527 4.064 0 40 GIAB CC[C@H](C)n1cc(C(=O)c2ccccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 10025065 LBWORRRDOIXMMN-AWEZNQCLSA-N 387.439 4.299 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NCc1ccc(NC(=O)C2CC2)cc1 10778541 SNJOZADNLZEKQQ-UHFFFAOYSA-N 387.483 4.059 0 40 GIAB COc1ccccc1C1(NC(=O)c2ccc(OC3CSC3)cc2)CCCC1 12155256 CAZWUWAZBGYEAC-UHFFFAOYSA-N 383.513 4.389 0 40 GIAB CN(C)c1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12628952 OHLZIGCYXXSALJ-QFIPXVFZSA-N 398.510 4.353 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1c(F)cccc1Cl)c1nccs1 12763626 MTHZGHWPMZXLJG-UHFFFAOYSA-N 382.869 4.331 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(-n4ccnc4)cc3)c2C)cc1 12785560 VYVNKDGGIMHBAX-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB Cc1sc2ncn(NC(=O)/C=C/c3ccccc3)c(=O)c2c1-c1ccccc1 12892825 MBFNLYDFDDHSTP-OUKQBFOZSA-N 387.464 4.217 0 40 GIAB COC(=O)c1cc(CNC(=O)c2sccc2-c2ccccc2)ccc1OC 12920633 IRNTZSSKABMYMY-UHFFFAOYSA-N 381.453 4.140 0 40 GIAB O=C1O[C@H](C(=O)Nc2nc(-c3ccccc3Cl)cs2)Cc2ccccc21 12979942 IVIQNPIVZYWXJX-INIZCTEOSA-N 384.844 4.184 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCSC1CCCCC1 13680551 FHJSIDOHPLOBDK-UHFFFAOYSA-N 382.378 4.479 0 40 GIAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(c2cccnc2)C4)cc1 13689323 IHVKAOOEQJZDSP-UHFFFAOYSA-N 386.407 4.220 0 40 GIAB biogenic O=C(CCn1ccc2ccc(Br)cc21)Nc1cccnc1Cl 13720212 VEJPCUPRMSQYBK-UHFFFAOYSA-N 378.657 4.481 0 40 GIAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)C(F)(F)F)c1C 14405656 YVJZIADYBGVOIK-UHFFFAOYSA-N 382.386 4.053 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-n3cccc3)c2=S)cc1 16806987 OAQABEICYZDGOV-UHFFFAOYSA-N 389.484 4.141 0 40 GIAB O=C(C1CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373274 CQOHFWQNIXAOEO-IBGZPJMESA-N 399.498 4.398 0 40 GIAB CC(C)Oc1cccc(CNC(=O)c2cc(-c3ccncc3)c3cnccc3n2)c1 19450941 QHJGLXPJWCPSID-UHFFFAOYSA-N 398.466 4.409 0 40 GIAB CCn1cc(CN2CCC(c3cc(O)nc(-c4cccc(C)c4)n3)CC2)c(C)n1 19524525 KRSJKQULQYGSNQ-UHFFFAOYSA-N 391.519 4.062 0 40 GIAB CCN(C)[C@@H]1CN(C(=O)c2cc3c(OC)cc(OC)cc3[nH]2)C2(CCCCC2)C1 19703924 CZRHRSPJNVLFET-INIZCTEOSA-N 399.535 4.054 0 40 GIAB Cc1cccc2c(C(=O)N[C@H](C)c3cnn(C)c3C)cc(-c3ccccn3)nc12 19716681 FQDCYELOJRILCK-OAHLLOKOSA-N 385.471 4.138 0 40 GIAB C[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccccc2Cl)C1 20567612 LEKCGOTVVFNEJY-CYBMUJFWSA-N 398.919 4.495 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OCC)cc3)on2)cc1 20896753 CACLOFTVNOEBRU-UHFFFAOYSA-N 380.400 4.169 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)CCc2ccccc2)o1 21164835 IXDKBFFHEJMUIT-UHFFFAOYSA-N 389.411 4.376 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCc2noc(-c3ccco3)n2)cc1 23948658 LWXSCJZTBDJVOK-UHFFFAOYSA-N 388.379 4.226 0 40 GIAB O=C(CCc1nc2ccccc2o1)N1CCN(Cc2cccc3ccccc23)CC1 23957199 GJHDOBRTQMVFRF-UHFFFAOYSA-N 399.494 4.258 0 40 GIAB NC(=O)C1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1 23968701 XNEXPXBPJXRCNC-UHFFFAOYSA-N 388.496 4.213 0 40 GIAB O=C(CCOc1cccc(F)c1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24565638 QVOSATHOFBDFEL-NRFANRHFSA-N 393.462 4.033 0 40 GIAB CC(C)(C)c1ccc(CSc2nnc(-c3ccco3)n2CCC(N)=O)cc1 24972436 AUQOPBRPNKRUJR-UHFFFAOYSA-N 384.505 4.003 0 40 GIAB C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2c(c1)OCO2 25980398 NNJVOVCWINFONY-JTQLQIEISA-N 391.399 4.279 0 40 GIAB CN1CCN(CC[C@@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)CC1 27579238 RBAQEFQJTOICJY-ICSRJNTNSA-N 378.988 4.341 0 40 GIAB COc1ccc([C@H](CNC(=O)COc2ccc(C(C)C)cc2)N2CCCC2)cc1 27747395 WZBVEJGRSPJELP-QHCPKHFHSA-N 396.531 4.151 0 40 GIAB Cc1ccc(C)c(OCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)c1 27984765 WRUHWPCYZMBCDU-UHFFFAOYSA-N 379.412 4.134 0 40 GIAB COCc1c(C(=O)NC[C@H]2COc3ccccc3C2)sc2cccc(F)c12 28073661 MBWFGJGOFLITFO-ZDUSSCGKSA-N 385.460 4.168 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1cccc(OCc2ccc(F)cc2)c1 30391672 MWOAZSIENOTNGA-UHFFFAOYSA-N 399.443 4.061 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nc(CN(C)C)nc2ccccc12 31619258 TZPZKQLNANCAPZ-UHFFFAOYSA-N 380.517 4.039 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(F)cc2Cl)cc1OC 32901620 GNAISJJZMJEEAN-MRXNPFEDSA-N 393.842 4.239 0 40 GIAB COc1ccc(C(=O)c2sc3nc(-c4ccncc4)ccc3c2N)cc1OC 35326008 NHSFHZHLZNSYLD-UHFFFAOYSA-N 391.452 4.189 0 40 GIAB COc1ccc(C(=O)c2cn(-c3ccc(Br)cc3)nc2C(C)=O)cc1 36649145 RSWIROGKKICZGG-UHFFFAOYSA-N 399.244 4.077 0 40 GIAB O=C(Cc1noc2ccccc12)NCC1CCC(c2nc3ccccc3[nH]2)CC1 38671627 QRPNODBJXWJUNO-UHFFFAOYSA-N 388.471 4.337 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)CCOc1ccc(Cl)cc1 39995452 CKJPHHDYUCBBGF-OAQYLSRUSA-N 398.890 4.141 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCCSC(F)(F)F)c12 40119034 INPAYKKHHFGJMG-UHFFFAOYSA-N 381.379 4.181 0 40 GIAB Cc1nc2ccccc2nc1COc1ccc(S(=O)(=O)c2ccccc2)cc1 42564445 QQSUNQSQHYSIIM-UHFFFAOYSA-N 390.464 4.350 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N3CCOCC3)cc2)cc1 44900794 DLFJHJSBULRBPI-QFIPXVFZSA-N 382.504 4.049 0 40 GIAB O=C1c2ccccc2C(=O)N1CCN1CCCC[C@@H]1c1nc2ccccc2s1 48333088 BGXYWDOMMYIUFK-GOSISDBHSA-N 391.496 4.120 0 40 GIAB Cc1cc(C)cc(-n2ccc(=O)c(-c3nc(-c4cccc(Cl)c4)no3)n2)c1 49006353 ADJHCYSGTCIMBN-UHFFFAOYSA-N 378.819 4.220 0 40 GIAB Cc1cc(-c2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)o2)c(C)o1 56907230 GFYCRKRYJRRVPX-UHFFFAOYSA-N 375.812 4.396 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Nc2ncccc2OC(F)F)o1 57695262 XRBSXUABYXZZLR-UHFFFAOYSA-N 390.342 4.116 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)Nc2cnn(-c3ccccc3)c2)no1 58062569 XVNCSYQCAUZZHX-UHFFFAOYSA-N 391.456 4.108 0 40 GIAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCc2ccc(F)cc21 60561366 FQPSWFVMXMDJQN-UHFFFAOYSA-N 381.382 4.424 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccc2c1ccn2C 70666317 HCMKOAUVMKPEOU-UHFFFAOYSA-N 390.439 4.173 0 40 GIAB biogenic Nc1nc(COC(=O)[C@H]2C[C@@H]2c2ccccc2C(F)(F)F)nc2ccccc12 72301274 SNNPMQBOSHUKEZ-KGLIPLIRSA-N 387.361 4.078 0 40 GIAB COc1cccc(-c2noc([C@H]3CCN(Cc4ccnc5ccccc45)C3)n2)c1 72369906 MBCSQTJNLDYDEB-SFHVURJKSA-N 386.455 4.283 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)cc1 79493255 FRJWNHSYGSIXOG-UHFFFAOYSA-N 397.456 4.018 0 40 GIAB COCOc1ccc(OC)cc1CN1CC=C(c2c[nH]c3ccccc23)CC1 95467762 GQGWVXGGEZKUPF-UHFFFAOYSA-N 378.472 4.449 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96234453 DLSXDCACTRCDPC-CQSZACIVSA-N 389.452 4.143 0 40 GIAB C[C@@H](NC(=O)C1CCCCC1)c1c(-c2ccc(Cl)cc2)noc1C(=O)O 96296835 UVRISKATXZSRCI-LLVKDONJSA-N 376.840 4.451 0 40 GIAB biogenic,in-vitro Cc1cccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@@H]3C(=O)O)cc2)c1 102093729 IOLGEVHIDZXRKX-ILHTXMRTSA-N 389.451 4.495 0 40 GIAB C[C@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@@H]1C[C@H]2CC[C@H]1C2 107324370 GRWVUSUUZHVVQP-MNXVOIDGSA-N 394.302 4.256 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2cccc(C)c2C)S(C)(=O)=O)c1 113968148 NSFOLPGJWNAAEY-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccc(CCNC(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1 211086305 UAVGGHABYIYRTI-UHFFFAOYSA-N 394.496 4.030 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220356162 BIVOUSIKJJIJBQ-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccncc3)N21 222675729 ZGSPHXYXFCIADS-CDHQVMDDSA-N 375.501 4.247 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222748710 RQRYRHMLHICNQS-AWEZNQCLSA-N 393.314 4.437 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1C 222890364 DAGKMGCCQUUFGL-GOSISDBHSA-N 398.522 4.317 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223268296 RHOKCOZLWCRHPW-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223314338 DSETYFINIKTFIA-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB Cc1ccc(OCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1Cl 224155166 NVJQEGVXAPYMSY-UHFFFAOYSA-N 382.287 4.493 0 40 GIAB CCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1Cl 224994340 CUPFJBVCAZSYBG-UHFFFAOYSA-N 399.921 4.064 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)[nH]1 225059449 CLEZBQYZHCNUAG-LEWJYISDSA-N 391.544 4.193 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225607001 UZPJPNVAPASMFC-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB Nc1nnc(/C=C/c2ccc(OCc3ccccc3F)c(Br)c2)o1 226338084 KRFMTGJUFSSBLU-SOFGYWHQSA-N 390.212 4.303 0 40 GIAB Cc1cccc(CN2CCC[C@@H](c3nc4ccc(N5CCCC5)cn4n3)C2)c1 306134199 NFOUMMKKZDPRMK-HXUWFJFHSA-N 375.520 4.018 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)c2)cc1 408627612 MIZZSMNOBOYEFH-UHFFFAOYSA-N 377.307 4.447 0 40 GIAB O=C(NC1CC(c2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 500725432 MIFDYDFKMOIXPF-UHFFFAOYSA-N 387.361 4.431 0 40 GIAB Cc1c(C(=O)NCc2ccc(C(C)(C)C)cc2)nnn1-c1cccc2cnccc12 517477097 RRMDIHIZGYUIAS-UHFFFAOYSA-N 399.498 4.351 0 40 GIAB O=C(Nc1cc(Cl)ccc1OCC1CCC1)N1CC[C@H]2CC[C@@H](C1)[S@]2=O 529081755 XRJARUAWOPGDKU-MOZQLWJVSA-N 396.940 4.036 0 40 GIAB O=C1CCc2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c(F)cc2N1 546992486 QUBNHMXNMJRSAU-UHFFFAOYSA-N 377.297 4.446 0 40 GIAB Cn1nc(C(C)(C)C)c2cc(C(=O)N(C)[C@H]3CC[C@@H](C(F)(F)F)CC3)cnc21 585084121 WTKRVGRQIROXOX-OKILXGFUSA-N 396.457 4.459 0 40 GIAB Cc1cc(C)cc(C(=O)N[C@H]2CCCn3cnc(-c4ccc(N(C)C)cc4)c32)c1 585110686 QYCWJQAAVLERNX-NRFANRHFSA-N 388.515 4.498 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccccc2Oc2cccnc2)N2CCCC2)o1 585716551 YKCKDKQHMBUSNM-FQEVSTJZSA-N 391.471 4.342 0 40 GIAB CC(C)(C)CC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1 643574041 ZAYYPMLRNUGRIK-UHFFFAOYSA-N 384.476 4.048 0 40 GIAB COc1ccc([C@H](NC(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)C(C)C)cc1 1565519813 IKAJZSOJQKSGBW-BAGYTPMASA-N 387.568 4.298 0 40 GIAB biogenic C[C@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCSCC1)c1ccccc1 1565524768 NEZGVFJIYLQHTO-KRWDZBQOSA-N 394.540 4.176 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)nn1 1775968742 UGGBZYYYAJYORE-UHFFFAOYSA-N 392.503 4.187 0 40 GIAB C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)NCCC3(O)CCCC3)ccc2O1 2037874998 HJPGHLOANMUKEI-QHCPKHFHSA-N 397.490 4.187 0 40 GIAB CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)COc3ccccc3)cc12 708529 NYBPHKDKLNEMPQ-UHFFFAOYSA-N 381.428 4.131 0 40 GIAB COc1ccc(-c2nc(N)ncc2-c2csc(-c3ccccc3)n2)c(O)c1 754011 RGLQZDBEVMGEOM-UHFFFAOYSA-N 376.441 4.231 0 40 GIAB CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2cc(C)cc(C)c2)cn1 1393882 BJUGJDUUHDEHCM-UHFFFAOYSA-N 392.484 4.455 0 40 GIAB CCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2)sc2c1CC(C)(C)OC2 2261508 QUYWGEJGAQHXBF-UHFFFAOYSA-N 387.501 4.266 0 40 GIAB CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502957 ZIGDFMHCEHPZJQ-JOCHJYFZSA-N 394.496 4.401 0 40 GIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C(C)(C)C)CC1 3428899 JDLUPOOYXPFYCV-MKJPBZQASA-N 384.520 4.221 0 40 GIAB Cc1ccc(Cl)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1Cl 3502177 NUUWWAIQCCLIMG-ZDUSSCGKSA-N 385.074 4.367 0 40 GIAB CC[C@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 4019090 VUDPZINYFLDCFP-PSOPSSQASA-N 384.377 4.211 0 40 GIAB COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC 4050900 PBRXGIPKCNKKIB-UHFFFAOYSA-N 378.476 4.027 0 40 GIAB O=C(Cc1cccs1)N1CCN=C1SCc1ccc(Br)cc1 4119998 YVEJXGSMXXAXTP-UHFFFAOYSA-N 395.347 4.185 0 40 GIAB Cc1ccc(OCCn2c(CCNC(=O)C(C)(C)C)nc3ccccc32)cc1 4385664 HUSIGQJVFZWGLJ-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB CCc1cc2ccccc2nc1SCC(=O)Nc1cccc(NC(C)=O)c1 4849251 IODQVQPNNNDFID-UHFFFAOYSA-N 379.485 4.486 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1[C@H](C)c1ccccc1 4860780 ZXCXRRKHGAYQDH-LSDHHAIUSA-N 398.532 4.463 0 40 GIAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)c1 5122219 ANKUEZKHHFFINR-UHFFFAOYSA-N 383.517 4.212 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2cccs2)cc1OC 5256291 ZFOZUCNDDANPRV-IBGZPJMESA-N 383.473 4.204 0 40 GIAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)cc1Cl)CC2 5348721 NZIGRAASRJILNH-UHFFFAOYSA-N 395.286 4.007 0 40 GIAB Cc1ccc(NCc2n[nH]c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 5448238 BGPKGCGSEHOJAB-UHFFFAOYSA-N 381.505 4.073 0 40 GIAB Cc1ccc(C2=NN(C(=O)COc3ccc(F)cc3)[C@H](c3ccco3)C2)cc1 5866901 UVVBYEUDMNVCEG-FQEVSTJZSA-N 378.403 4.484 0 40 GIAB COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C)c(C)c2)c1 6649945 FRVRLVJETWUTKH-UHFFFAOYSA-N 385.485 4.296 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1C 7882419 FOEMVQPNSHVPJQ-CQSZACIVSA-N 376.378 4.314 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)NC(=O)Nc2ccccc2F)cc1 8157212 OGALBCONNHVXPQ-HXUWFJFHSA-N 399.466 4.100 0 40 GIAB CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 8288993 CUNJVSBJSBKNMD-UHFFFAOYSA-N 396.468 4.029 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(OCc2ccccc2)cc1 8328062 CXILQHAPAGCASL-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB COc1ccc2c(CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)coc2c1 8709982 RRENOCDUXCSGCI-NRFANRHFSA-N 377.444 4.374 0 40 GIAB CCOc1ccc(CC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1 8757159 VQRHAELOLVSBQA-UHFFFAOYSA-N 395.484 4.348 0 40 GIAB CCOCCOc1ccccc1C(=O)Nc1ccc(NC(=O)CC(C)C)cc1 9259420 CEDRLKSDIMIPAY-UHFFFAOYSA-N 384.476 4.339 0 40 GIAB COc1ccc([C@@H](NC(=O)CNc2ccccc2C(C)=O)c2ccccc2)cc1 9339299 RTMZGOVIJCPMPI-DEOSSOPVSA-N 388.467 4.216 0 40 GIAB O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CC=C(c2ccccc2)CC1 9583155 KSNMWGDZCSHFAU-UHFFFAOYSA-N 376.485 4.027 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)Cc1csc(N2CCCC2=O)n1 9690456 WVKNNRDLKGWASW-UHFFFAOYSA-N 391.924 4.229 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NC[C@@H](c4ccco4)N4CCCC4)cc3c2C1 10090441 XQCOAPGXOOWRDG-ZHRRBRCNSA-N 391.515 4.453 0 40 GIAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2C)n1 11122295 ORTUHJNVEIVYFL-UHFFFAOYSA-N 393.472 4.223 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)[C@H]1COc2ccccc2O1 11258810 KJNYXSAFQUPNRL-JOCHJYFZSA-N 389.455 4.004 0 40 GIAB CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 11565894 XMUYVTZKUUCIMG-UHFFFAOYSA-N 391.489 4.406 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)s1 12117265 YMSAGWOHQKVPCN-UHFFFAOYSA-N 378.501 4.108 0 40 GIAB CCOCCCN1COc2ccc3c(=O)c(-c4ccccc4OC)coc3c2C1 12442673 MHLPJMNOSCHQFX-UHFFFAOYSA-N 395.455 4.047 0 40 GIAB biogenic Cc1cc(C)c(-c2csc(NC(=O)CCN3CCSC3=O)n2)c(C)c1 12758016 DAZVBKOXFSNIPX-UHFFFAOYSA-N 375.519 4.233 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CCc3c(C)nc(C)[nH]c3=O)n2)c(C)c1 12888812 OKLZWMVFXLMEHJ-UHFFFAOYSA-N 396.516 4.007 0 40 GIAB Cc1cccc(NC(=O)CNC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1C 12899474 GKVLKQKFUKIZGH-UHFFFAOYSA-N 397.475 4.243 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 12918068 AGAGMHMHDQICRI-ROUUACIJSA-N 382.529 4.353 0 40 GIAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)C1(c2ccccc2)CC1 13006446 ZWFMDMMXOYIKDV-UHFFFAOYSA-N 396.288 4.364 0 40 GIAB COc1cc(-c2nc(C)c(C(=O)Nc3ncccc3C)s2)cc(OC)c1OC 13728614 PMXZQRPHHOAFPK-UHFFFAOYSA-N 399.472 4.100 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1nc(-c2ccc(F)cc2)cs1 15587091 CACGXMWYAHBZFU-UHFFFAOYSA-N 395.459 4.257 0 40 GIAB Clc1ccc2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cn2c1 16344287 UTFKFWBDUKIBAB-GOSISDBHSA-N 383.879 4.486 0 40 GIAB Cc1cnc2cc(C3CCN(C(=O)CCc4ccc(Cl)cc4)CC3)[nH]c2n1 19239363 YZRXWYGLSWTSMH-UHFFFAOYSA-N 382.895 4.259 0 40 GIAB Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H](C)c3cn(C)nc3C)c2c1 19665133 JXWOASIDMNMJRD-HNNXBMFYSA-N 385.471 4.138 0 40 GIAB Cn1c([C@@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)C2)nc2ccccc21 19718429 RCZOPRVMJUCHDD-MRXNPFEDSA-N 379.479 4.396 0 40 GIAB COc1ccc(Nc2nc(C)c3c(n2)C[C@H](c2ccccc2OC)CC3=O)cc1 19973866 YNPTUGSQHFLPSB-HNNXBMFYSA-N 389.455 4.459 0 40 GIAB O=C(CSCc1cccc(Br)c1)N1CCc2ccccc2C1 20238255 MSJFHMJJLICHFJ-UHFFFAOYSA-N 376.319 4.267 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N(C)CCOc1ccccc1Cl 21710626 ZNVZTYXPEAVAJE-UHFFFAOYSA-N 387.892 4.318 0 40 GIAB C[C@@H](NC[C@@H](c1ccccc1)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 22793291 GUNZLIHKKYTFCQ-ACJLOTCBSA-N 380.319 4.213 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1 23973627 WHTPYJXOZLGTNU-JOCHJYFZSA-N 380.532 4.096 0 40 GIAB CCSc1ncc(Br)c(-c2nnc(-c3ccccc3C)o2)n1 28289407 QYNQLUDDVGKCCI-UHFFFAOYSA-N 377.267 4.377 0 40 GIAB O=C(Nc1cccc(-c2nc3cnccc3o2)c1)c1cncc(Br)c1 32100346 RCQXRJATZXPWFK-UHFFFAOYSA-N 395.216 4.300 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cccc(NC(=O)C2CCCCC2)c1 32632931 NPJCBHXEKQEVCJ-UHFFFAOYSA-N 380.444 4.229 0 40 GIAB CC(C)OC(=O)C[C@H](NC(=O)CSCCc1ccccc1)c1ccccc1 36700677 ZYASHCDWOBMUSS-FQEVSTJZSA-N 385.529 4.162 0 40 GIAB CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1 40145130 JJNOXNZVLMQIDK-UHFFFAOYSA-N 399.556 4.354 0 40 GIAB COc1cccc(CCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 44906923 YSOQTXIRCREHMF-IBGZPJMESA-N 380.532 4.290 0 40 GIAB Cc1cc(NC(=O)Cn2ncc3cc(-c4ccccc4Cl)ccc32)n(C)n1 48130283 ALIABEHCHADWBR-UHFFFAOYSA-N 379.851 4.037 0 40 GIAB COc1ccc(-n2nnc(-c3nsc(Nc4ccc(C)c(C)c4)n3)c2C)cc1 49007578 VLOJBGFJIONYDD-UHFFFAOYSA-N 392.488 4.463 0 40 GIAB CCSc1ccccc1C(=O)NCC1(c2ccccc2OC)CCOCC1 49520718 RDOGKAHZQJZOJT-UHFFFAOYSA-N 385.529 4.285 0 40 GIAB CCN(CC)c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c(O)c1 52595518 OXZCTSGDJJXIKU-WQRHYEAKSA-N 383.473 4.333 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@@H](c2ccccc2)C(C)C)cc1 57553802 RWULGGBRCWIMRY-HSZRJFAPSA-N 376.504 4.415 0 40 GIAB O=C(O)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cl 57996726 ZOORJXDEXYZQJF-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB CCN(C(=O)CSc1nnc(COc2ccc(C)cc2)o1)C1=CCCCC1 58014361 FLIAVCYGTUOYKP-UHFFFAOYSA-N 387.505 4.356 0 40 GIAB O=c1ccn(CN(Cc2cccs2)C2CC2)c2c(Br)cccc12 58378516 GLWLPEYBMGTFJF-UHFFFAOYSA-N 389.318 4.448 0 40 GIAB O=C(Nc1cccc(COC[C@@H]2CCCCO2)c1)c1c(O)cc(F)cc1F 66047192 FCEOEHRZGSVMSE-INIZCTEOSA-N 377.387 4.008 0 40 GIAB CCOC(=O)c1csc(N(C)C(=O)CCCOc2cccc3ccccc23)n1 72307959 VVGSCEMNJRTBOI-UHFFFAOYSA-N 398.484 4.295 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)C1 72391057 GMTDHJDGPJCIPX-SANMLTNESA-N 398.506 4.175 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 72391063 DDNQYKNIMMPTRG-DEOSSOPVSA-N 378.516 4.003 0 40 GIAB Cc1csc(C(=O)N[C@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200382 OTIHNJKBLJOKSL-JKSUJKDBSA-N 376.453 4.485 0 40 GIAB Cc1cccc(OCCCCC(=O)N2C[C@H]3CN(Cc4ccccc4)C[C@@H]3C2)c1 79049282 JIPLYQMSUWOZEZ-DHIUTWEWSA-N 392.543 4.135 0 40 GIAB CC(=O)Nc1ccc(/C=C2/CCc3cc(OC(C)(C)C(=O)O)ccc3C2=O)cc1 84774059 AQYMMEFYNOWZFP-ATVHPVEESA-N 393.439 4.100 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)n1)c1ccc(S(=O)(=O)C2CCCC2)cc1 95948083 HNRFNPRKSLIQAX-UHFFFAOYSA-N 398.406 4.069 0 40 GIAB O=C(c1ccc(Cl)s1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 101323108 FPLOQDGHQIWQPZ-STQMWFEESA-N 395.933 4.011 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 102618591 PIOFVHMFVWYPOQ-NIKGAXFTSA-N 376.456 4.173 0 40 GIAB CC(=O)Nc1ccc(/C=C2\NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1 105556924 FICSVFXEHNVQOZ-UNOMPAQXSA-N 379.485 4.031 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 218920193 YCKTYPHNRLVFHT-UHFFFAOYSA-N 382.243 4.414 0 40 GIAB COc1cc(CNC(=O)COc2ccc(C(C)(C)C)cc2)ccc1OC(C)C 218930770 BFAOWSSZHIBGKE-UHFFFAOYSA-N 385.504 4.475 0 40 GIAB O=C(Nc1cccs1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 220709916 HUBHYHRHLKMLEQ-ZDUSSCGKSA-N 386.452 4.424 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 222496069 SHFYGAJIZYCJQA-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590480 POXDYZYAWZCDCW-FJNPEDAXSA-N 389.908 4.429 0 40 GIAB C[C@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223840374 DXPXRXIMKQACJO-WASCAKKMSA-N 395.480 4.101 0 40 GIAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1CSc1ccccc1 224656588 LVYGGKJMIFLJPC-UHFFFAOYSA-N 384.545 4.155 0 40 GIAB CC(C)Oc1cccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)c1 225647154 SUNFUIVQIUKNTC-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB O=S(=O)(NCc1cccnc1-c1ccsc1)c1ccc(F)c(Cl)c1 225648983 KTMUBSWFZYKFHX-UHFFFAOYSA-N 382.869 4.081 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCCCCC2)cc1)C1CC1 225672350 VHNCMBOQDDANDC-HSZRJFAPSA-N 388.552 4.475 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccccc1F 225803419 YROHGBHZKVLWTB-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)c(F)c1 225820741 FQOHJBQKHQRUEJ-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 242878993 GKQKHQWNQJRCHU-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC1(c2cccs2)CCOCC1 390826630 AXHSJUULHJSWCJ-UHFFFAOYSA-N 386.300 4.256 0 40 GIAB Cc1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1NC(=O)c1ccccc1 408606032 LBAVDKUYCWYWOC-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(OC)cc1 408705804 NTLSBYNITZSUSV-MGPUTAFESA-N 384.476 4.020 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1NC(c2ccccc2)=CS1 408909244 GTDPAVQZHWGPMD-VOJFVSQTSA-N 395.311 4.496 0 40 GIAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(C(C)C)C3=O)o2)c1 409019235 ZPBSIKCMUVUCBF-LICLKQGHSA-N 385.441 4.486 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc12 409105697 LQQZBBMPBLNZBR-DEDYPNTBSA-N 390.414 4.471 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCc1ccc(OC(C)C)cc1)CC2 524731374 VAFZQNZUHYYBSP-FQEVSTJZSA-N 383.488 4.227 0 40 GIAB biogenic CN1CN(C(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)c(F)c2)CC1=O 543564488 SCBSSEKEOZPSGR-UHFFFAOYSA-N 398.221 4.188 0 40 GIAB O=C(O)c1ccc(CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)c(F)c1 563276887 GQTHWYSUKWRQGX-UHFFFAOYSA-N 375.827 4.272 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1[nH]nnc1-c1cccc(Cl)c1 575606741 JEJFXMITAPKOQQ-UHFFFAOYSA-N 382.729 4.276 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@]3(CCN3c3ccc4nccnc4c3)C2)c(C)c1 585102134 SZJBWBMCNDJMHK-DEOSSOPVSA-N 386.499 4.132 0 40 GIAB O=C(Nc1cccc(C2CC2)n1)N1CC(Cc2ccccc2Br)C1 626572877 BUNCWAPXJWYVLK-UHFFFAOYSA-N 386.293 4.428 0 40 GIAB Cc1cc(Oc2cc(Cl)ccc2CNc2cc(C(N)=O)ncn2)ccc1F 1655806779 ODMRZENGZOSKRZ-UHFFFAOYSA-N 386.814 4.081 0 40 GIAB Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 1089991 BCRANTWDGTUVMB-UHFFFAOYSA-N 383.300 4.304 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccccc32)cc1 1093182 SEQMHHWIPXAEDN-URXFXBBRSA-N 397.434 4.044 0 40 GIAB Cn1cc(Br)c(C(=O)Nc2nc3ccc4ccccc4c3s2)n1 1096799 VVLVWXUKMXXOOT-UHFFFAOYSA-N 387.262 4.198 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1Cl)C[C@H]1CCCO1 1330135 JAFKCCDQMRLGCJ-QGZVFWFLSA-N 397.858 4.268 0 40 GIAB CC(C)(C)NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3 1332783 RXMHQISSTSOGJG-UHFFFAOYSA-N 375.563 4.454 0 40 GIAB O=C(O)c1ccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)cc1 2223755 LGORDELEJHVZEZ-SFHVURJKSA-N 392.436 4.172 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3235159 OYRISEXMNVIYBE-UHFFFAOYSA-N 390.465 4.160 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](Nc1ccc2c(c1)OCCO2)c1ccccc1 3298820 XEAWLSIKFDROAS-OAQYLSRUSA-N 378.403 4.389 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccccc1 3422955 GGCHJFHNHMVUEE-JXMROGBWSA-N 396.796 4.469 0 40 GIAB O=C(COc1coc(CN2CCc3ccccc32)cc1=O)c1ccc(Cl)cc1 4304687 OBYQPJHMSAMXBB-UHFFFAOYSA-N 395.842 4.118 0 40 GIAB COc1cccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c1 4750013 OGSSSOTWVXTWFF-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 4813732 YUHRFIBKEGGZJX-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)o2)cc1OC 5019196 GGDUYSDROYQALQ-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CCOc2cccc(C)c2)C1=O 5304357 VXCYGHRXOMBXPF-JOCHJYFZSA-N 384.451 4.150 0 40 GIAB CC(C)(C)C(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 6100804 RKTYSPMWBFOBJC-UHFFFAOYSA-N 379.865 4.426 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 6248835 CSORDSYOXSKPJC-UHFFFAOYSA-N 388.467 4.208 0 40 GIAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1nnc(C2CC2)s1 6546245 LVAQGURDQJGXIW-UHFFFAOYSA-N 381.457 4.012 0 40 GIAB CC[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1ccc(C)cc1 6580069 KJLGBMOMJJLKHK-GOSISDBHSA-N 381.501 4.328 0 40 GIAB Cc1nc(SCC(=O)NC(=O)C(C)C)c2cc(-c3ccccc3)sc2n1 6586531 MZYOTFHMNZEMQX-UHFFFAOYSA-N 385.514 4.058 0 40 GIAB CCOC(=O)C1=C(C)NC(SCc2ccc(OC)cc2)=N[C@@H]1c1ccccc1 6665725 OQKKTGCQVWUQOV-HXUWFJFHSA-N 396.512 4.466 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1=Cc2ccccc2OC1 7921530 JVPZXBFZIKCCTG-UHFFFAOYSA-N 386.455 4.086 0 40 GIAB COc1ccc(-c2nc(O)c3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1 8391754 BOXLDNOWIBBSBE-UHFFFAOYSA-N 397.434 4.079 0 40 GIAB CCCC[C@@H](Sc1nnc(C)n1-c1cccc(C)c1)C(=O)Nc1cc(C)on1 8707982 SPWJJYQAZTUOGJ-QGZVFWFLSA-N 399.520 4.470 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 8762506 KJSHXCCDRWNFAA-QGZVFWFLSA-N 398.466 4.434 0 40 GIAB O=C(O)C1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 9481864 VVQPCURHNMUHQO-UHFFFAOYSA-N 382.847 4.150 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc(C)n(C3CC3)c2C)N2CCCC2)cc1 9496321 VEVGCOIMHFZDLM-JOCHJYFZSA-N 381.520 4.015 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@@H](NC(=O)Cc2ccc(F)cc2)C1 12252993 VYYAMALZHLBVQB-NRFANRHFSA-N 391.490 4.443 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)c1cnc2c(cnn2Cc2ccccc2)c1 12553040 QTSADEIJYXPMBB-UHFFFAOYSA-N 397.482 4.332 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(O)c2)s1 12736450 RXBSNDSOZLZKDG-ZROIWOOFSA-N 375.812 4.372 0 40 GIAB COc1ccc(NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)cc1Cl 14239264 AMYDUNJFFGIYML-AWEZNQCLSA-N 396.874 4.188 0 40 GIAB COc1cc([C@@H]2CC(=O)c3c(C)nn(-c4ccccc4)c3C2)cc(OC)c1OC 15106281 BDTVRMWESCRXOX-HNNXBMFYSA-N 392.455 4.119 0 40 GIAB O=C(NC1CCN(CCOc2ccc(Cl)cc2Cl)CC1)c1ccccc1 15518617 OVHSDWRAVKTSQK-UHFFFAOYSA-N 393.314 4.267 0 40 GIAB O=C(OCc1cc(F)cc2c1OCOC2)c1csc(-c2cccs2)n1 16675166 QSRDTNBMMPIRKN-UHFFFAOYSA-N 377.418 4.234 0 40 GIAB CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc21 17247911 FFYWKLMHACJNLW-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB O=C1O[C@@H](C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)Cc2ccccc21 18702329 RCRBNYIKZWLXTH-GOSISDBHSA-N 390.420 4.277 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC(C)C)C1 19498416 JXVASKWABJASNP-QFIPXVFZSA-N 384.545 4.111 0 40 GIAB COc1ccc(N(Cc2cccnc2)C(=O)c2ccccc2Cn2ccnc2)cc1 19556235 KTYGUDRCSKJOJY-UHFFFAOYSA-N 398.466 4.182 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN(Cc1ccccn1)C[C@H]1CCCO1 19664442 CFMVUUWVQFRTKZ-JOCHJYFZSA-N 394.494 4.204 0 40 GIAB CC[C@@H](c1ccc(F)cc1)N(C)C(=O)CC1CCN(Cc2ccccn2)CC1 19748271 XEWZKJKZCBSDOV-QFIPXVFZSA-N 383.511 4.433 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccccn2)N2CCOCC2)c1C 19879510 NLGXCNJREINUKI-IBGZPJMESA-N 397.500 4.027 0 40 GIAB C[C@H](Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1C(F)(F)F 21757071 BKXRJEFMBBQAKL-LBPRGKRZSA-N 392.406 4.405 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1)c1cccs1 21805504 LHPZADYCXQRQAQ-LJQANCHMSA-N 395.528 4.315 0 40 GIAB Cc1cc(C)c2c(=O)cc(CSc3nnc(-c4cccc(F)c4)n3C)[nH]c2c1 21943536 PSBYLIDMEOKEIL-UHFFFAOYSA-N 394.475 4.372 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 22407747 GUZUQYQOZMZTJE-CQSZACIVSA-N 395.377 4.381 0 40 GIAB Nc1nc(Cl)cc(NCc2cn(Cc3ccccc3)nc2-c2ccccc2)n1 24056922 XRWITEQUSLHWHJ-UHFFFAOYSA-N 390.878 4.236 0 40 GIAB C[C@H](NC(=O)NCCc1cn2ccccc2n1)c1ccc(Cl)cc1Cl 26288266 TVTUXQITEBOGJR-LBPRGKRZSA-N 377.275 4.244 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccsc2c1=O 27818526 YEGPXRMSQPKRAZ-UHFFFAOYSA-N 393.921 4.171 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2cccs2)N2CCCCCC2)cc1C 27989231 DKFLBNPPFWRFTL-FQEVSTJZSA-N 386.561 4.477 0 40 GIAB O=C(CCc1cccc(Cl)c1Cl)Nc1ccccc1C(=O)NC1CC1 31694734 WXGJUGYTTWIEJW-UHFFFAOYSA-N 377.271 4.457 0 40 GIAB Cc1sc(-n2c(C)ccc2C)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C 32727611 UIGHSQSPYRRCAN-UHFFFAOYSA-N 380.473 4.194 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)Cn3ncc4ccccc4c3=O)cc2)cc1 32764417 CNJPCXNEEQGNHV-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@@H]2CCc3ccccc32)c1 32905662 HBMOYQBMHMMIJX-LJQANCHMSA-N 392.528 4.452 0 40 GIAB O=C1c2ccc(C(=O)N3CCCc4ccccc43)cc2C(=O)N1Cc1ccccc1 32975304 SADTUIJVTMEJQJ-UHFFFAOYSA-N 396.446 4.076 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C)cc1 35311699 ISJFBCAKJZSSJJ-KRWDZBQOSA-N 387.867 4.292 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc(OC)c1OC 36365505 PXOHXBMHXAENSN-HNNXBMFYSA-N 379.416 4.022 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1 36700000 SVFWURFKJYDHRV-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)c(C)o1 38489381 LGRXUXGBOTXTFR-UHFFFAOYSA-N 398.484 4.228 0 40 GIAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3c(C)cnn3C)nc12 38506769 SYESIDMNZGEYDV-UHFFFAOYSA-N 391.500 4.143 0 40 GIAB CCCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1 39404110 PKJPMNBZTTWMGD-UHFFFAOYSA-N 396.306 4.275 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)cc2NC1=O 40131810 QXTKNAYVXIUCGF-VFNWGFHPSA-N 388.423 4.165 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(CN2CCC(C)CC2)cc1 44852664 FBJAGSYWWFKKFS-FQEVSTJZSA-N 380.532 4.424 0 40 GIAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(O)[nH]c(=S)nc2c1 47058935 CYDTWNYKWNGRPS-UHFFFAOYSA-N 391.905 4.173 0 40 GIAB Cn1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2cc(Cl)ccc21 48344556 AMDDYAOFGLRAPB-UHFFFAOYSA-N 389.912 4.269 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccnn1Cc1cccc(Br)c1 58150473 JCEXIRGYVBURRH-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccco1 62018104 LVJOAZFGWAZRFQ-UHFFFAOYSA-N 376.865 4.028 0 40 GIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3ccc(C)c(C)c3)c2=O)c1 67258115 IQLLUIDYYPEEDX-UHFFFAOYSA-N 376.481 4.187 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)N2CCC(C3OCCO3)CC2)cc1C 69283199 SHVRJOPNKYYELL-UHFFFAOYSA-N 398.528 4.075 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCC1 72330562 IXYRYDKJMXXDGB-GCJKJVERSA-N 399.485 4.229 0 40 GIAB C[C@H](NC(=O)CN1C[C@@H](C)C(=O)Nc2ccccc21)c1cccc2ccccc12 78954014 SDYVOGUVGORODM-SJORKVTESA-N 387.483 4.112 0 40 GIAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](C(=O)Nc4nccs4)C3)CCC2)c1 84083619 WQNPWRHAZDQQSI-QGZVFWFLSA-N 397.544 4.059 0 40 GIAB COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccc(C)c(OC)c3)no2)c1 84188045 MYUYKJDGYXWDGP-IBGZPJMESA-N 379.460 4.399 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc(-c2cc(C(F)(F)F)cnc2N(C)C)cc1 91695482 ZXGAHYGMBOJESF-LBPRGKRZSA-N 382.382 4.164 0 40 GIAB Cc1ccc(C(=O)C2CCN(Cc3noc(Cc4ccccc4C)n3)CC2)cc1 95964357 YFWSPEQIFBUBAU-UHFFFAOYSA-N 389.499 4.372 0 40 GIAB Cc1c(-c2nnc3sc([C@H]4COc5ccccc5O4)nn23)oc2ccccc12 96194407 OXKBCWFLNOOBEM-MRXNPFEDSA-N 390.424 4.420 0 40 GIAB CN(C(=O)c1ccn(-c2ccccc2F)n1)c1ccc(Br)cc1F 97712462 JFXSUJQJJYQBCH-UHFFFAOYSA-N 392.203 4.190 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](CC(C)C)[C@H]2C1=O 102725558 JUUJKPHJIMKYQY-XUVXKRRUSA-N 398.890 4.373 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529256 PXNNOTNHODLLFS-IXYLLJBSSA-N 381.495 4.112 0 40 GIAB CCCCc1ccc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)cc1 222497293 FJZINNDOGCBYHV-UHFFFAOYSA-N 394.924 4.331 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)nc1 222908512 QEECSACFGIURKG-NHCUHLMSSA-N 391.544 4.204 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 223075838 WAWYOFURTKCNFV-LEWJYISDSA-N 398.576 4.397 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223448345 JYKKMQLOKVWFKL-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccccc1Cl 224475902 PRITXTIBCRDQRD-KRWDZBQOSA-N 389.879 4.227 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3cc(C)cc(C)c3C)s2)cc1 224835942 IGSMNCUMTAXPHS-UHFFFAOYSA-N 383.473 4.156 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1cc(C)c(Br)c(C)c1 225037846 VZACNEUHRGGONM-CQSZACIVSA-N 392.293 4.331 0 40 GIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(CC)cc1 225066068 KDKANWFSIRLHCE-FQEVSTJZSA-N 394.559 4.168 0 40 GIAB COC(=O)c1cc2cc(NC(=S)NCc3ccc(OC)cc3)ccc2s1 225212643 LVNKCBMYXSSZHK-UHFFFAOYSA-N 386.498 4.183 0 40 GIAB Fc1ccc(CSCCCNC(=S)Nc2ccc3c(c2)OCCO3)cc1 225615375 OYIDAJRRBMYBQK-UHFFFAOYSA-N 392.521 4.207 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@H](c2cncc(-c3ccccc3F)n2)C1 257209777 BRVZUCGQTJLHGP-QHCPKHFHSA-N 393.462 4.173 0 40 GIAB Cc1noc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257328308 XFCBLZQMSQVELU-HXUWFJFHSA-N 377.444 4.470 0 40 GIAB C[C@H](OC(=O)CCCCCOC(=O)c1ccccc1)C(=O)OCc1ccccc1 263583703 UKTLMHLQSCRTEC-SFHVURJKSA-N 398.455 4.079 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1 409150652 CUCDPGOAJLKVPT-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB C[C@@H]1CC[C@@H](C(=O)O)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 616579711 VFQIPWNLOUNKEF-VTJXTGGHSA-N 379.456 4.415 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)C2(c3ccccn3)CC2)cc1Cl 1630625174 DJRPRKVWCNLEKD-OAHLLOKOSA-N 397.906 4.420 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](O)c3ccc(-c4cccs4)o3)oc12 1775967594 XKFJMUVRRBFIEL-ZDUSSCGKSA-N 383.425 4.226 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)NC1C[C@@H]2CC[C@H](C1)N2C1CCOCC1 1775967954 HTHYZVWTAWSUFL-ZNXRZULTSA-N 397.441 4.001 0 40 GIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 654124 PDYKEBPWFOBXCZ-CQSZACIVSA-N 392.908 4.155 0 40 GIAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc1 1413574 PBYJOKSRTPOOGZ-CABCVRRESA-N 380.414 4.380 0 40 GIAB CCc1nc2sc3c(NCCN(CC)CC)ncnc3c2c2c1CCCC2 2271780 YWRAMRVVFCXTGY-UHFFFAOYSA-N 383.565 4.434 0 40 GIAB CCCCCNC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2309672 UONOBSMJFRMXOQ-UHFFFAOYSA-N 391.450 4.215 0 40 GIAB CC(=O)O[C@]1(c2ccccc2)COc2ccccc2O[C@H]1C(=O)c1ccccc1 3121612 CFUQGASRIRRBQS-ZEQRLZLVSA-N 388.419 4.168 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCN(C(C)C)C2 4223467 BFBHKSPHZNHKBE-UHFFFAOYSA-N 392.908 4.207 0 40 GIAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(C)C)cc1OC 4265182 SYQYPJXPSCDQIA-UHFFFAOYSA-N 399.516 4.440 0 40 GIAB COc1cccc(C(=O)Nc2nc3ccc(Br)cc3s2)c1OC 4479325 DMWSCDCFXKQBND-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB C[C@H](Sc1nncn1-c1ccccc1F)C(=O)N[C@H](C)CCc1ccccc1 4890785 FOKINZXAWAZFJW-CVEARBPZSA-N 398.507 4.025 0 40 GIAB CSc1nc(NCCO)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 5026007 BWDWTVJQLROWHU-UHFFFAOYSA-N 388.562 4.053 0 40 GIAB Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc3ccccc23)c1 5150894 MSGMHZBWPVYOKS-UHFFFAOYSA-N 395.462 4.157 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 5186431 ZONRYVGNATXGAK-ZKKFKWFVSA-N 383.422 4.396 0 40 GIAB O=C(Nc1nc2ccc(F)cc2s1)c1cc(-c2cc(Cl)ccc2O)[nH]n1 5343402 KRSNGVFGHMXTJC-UHFFFAOYSA-N 388.811 4.437 0 40 GIAB Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)n(-c2ccccc2)n1 6086075 KRAFQQSFKUFLDM-FMIVXFBMSA-N 395.846 4.029 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)COc3ccc4c(c3)CCC4)s2)cs1 7820969 REWCVNMEEXRQRI-UHFFFAOYSA-N 384.526 4.364 0 40 GIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCc1ccco1 7910779 SXOFQWANORCBOU-UHFFFAOYSA-N 387.439 4.130 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C)nc2ccccc12 7990436 ZGHCNESKQAIUQC-UHFFFAOYSA-N 375.472 4.343 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccccc1OC 8050448 CKRHZDFAANHEAC-YJBOKZPZSA-N 384.476 4.020 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)C(=O)O1 8191372 XQERGOYLQIPPOD-SUMWQHHRSA-N 399.903 4.308 0 40 GIAB C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12 8195474 YCZPGZPKWYPDRH-LLVKDONJSA-N 383.864 4.161 0 40 GIAB CCOc1ccc(OCCNC(=O)c2sc(-c3ccccc3)nc2C)cc1 8402942 QMOBLSBXARJTIX-UHFFFAOYSA-N 382.485 4.326 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC[C@H]3C)o2)cc1 9499741 ZVCIPRGBJREMLH-CQSZACIVSA-N 395.484 4.205 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1csc(-c2ccccc2)n1 9710539 BFWXVMDTSSTBRL-UHFFFAOYSA-N 388.456 4.051 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1OC 11773030 DDRCGRCRGZLOGN-UHFFFAOYSA-N 389.411 4.402 0 40 GIAB CS(=O)(=O)Nc1ccccc1C(=O)OCc1ccc(-c2ccccc2)cc1 12631159 GOISVABIFVCDOW-UHFFFAOYSA-N 381.453 4.082 0 40 GIAB CCSc1nc2ccccc2n1CC(=O)Nc1cc(Cl)ccc1OC 12659816 YQZAKVSBVLCYRQ-UHFFFAOYSA-N 375.881 4.449 0 40 GIAB CCc1nnc(NC(=O)Cn2c(-c3ccc(C)cc3)csc2=S)s1 12740330 FJXMIAIMULUSTG-UHFFFAOYSA-N 376.532 4.307 0 40 GIAB Cc1ccccc1C(=O)NCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 12777694 MAGZVLHZXFOMKJ-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1sc(N2CCCC2)nc1-c1ccccc1 12973705 HZFHBSROSFYIIM-UHFFFAOYSA-N 393.468 4.391 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)Cc1ccc2c(c1)OCCO2 12985265 VIIHMBCUELFOBD-LBPRGKRZSA-N 395.286 4.224 0 40 GIAB Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H](C)Cc1cccs1 12996694 NOWGAXJGOYCQCW-CQSZACIVSA-N 390.530 4.175 0 40 GIAB CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O 13765272 NIKNJSBEXZNPIS-UHFFFAOYSA-N 394.496 4.256 0 40 GIAB CN(Cc1cccc(F)c1)Cc1nnc(C(=O)Nc2ccc(Cl)cc2)s1 14020296 CCVJDPZHMHUZCN-UHFFFAOYSA-N 390.871 4.215 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3F)n2)cc1 14230007 PZKAVFSMUDRNRJ-UHFFFAOYSA-N 387.480 4.169 0 40 GIAB c1ccc(-c2nnn(CN3CCc4sccc4[C@@H]3c3cccs3)n2)cc1 14245703 KQCVLQADUKTDBS-GOSISDBHSA-N 379.514 4.068 0 40 GIAB CCN(C(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O)C1=CCCC1 14366241 IMEQJYYMXQSKBU-UHFFFAOYSA-N 379.485 4.041 0 40 GIAB CC(C)n1ncc2cc(C(=O)OCc3nc4ccccc4n3C(F)F)cnc21 14903189 VIBLNSUGFJLLST-UHFFFAOYSA-N 385.374 4.114 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1OC 15580416 NOEIAPPEEIXTPU-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB CCc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)cc1 16161754 JATLYCZOVNDIBH-UHFFFAOYSA-N 396.512 4.052 0 40 GIAB CCOc1ccc([C@H]2SCC(=O)N2c2nc3ccc(OC)cc3s2)cc1 17198291 DHZHEHUWGBDGSX-GOSISDBHSA-N 386.498 4.482 0 40 GIAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(C3CCCC3)CC[C@@H]21 19404997 NRTXEFCCJJHKFC-ACRUOGEOSA-N 381.545 4.016 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1cccc(F)c1)C(=O)O3 19565720 JUGJJLDFVYUCGJ-UHFFFAOYSA-N 388.402 4.383 0 40 GIAB Cc1cc(CN(Cc2ccccn2)C[C@H]2CCCO2)c(C)n1Cc1cccnc1 19567509 FBJLYHDQDQCFLV-XMMPIXPASA-N 390.531 4.124 0 40 GIAB Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1ccc(Cl)c(N2CCCCC2)c1 19714945 FBAMSUHWSLBPBE-CQSZACIVSA-N 388.943 4.042 0 40 GIAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2 19943685 KABPCOQUPARZFX-UHFFFAOYSA-N 377.550 4.240 0 40 GIAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCCN3CCOCC3)ccc12 20591249 GVOVCJQLFKCCLV-UHFFFAOYSA-N 399.874 4.133 0 40 GIAB biogenic Cc1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 22387186 DACPUOXJJPDCEU-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB COc1c(Br)cc(Cl)cc1NCC(=O)N[C@@H]1CCCC[C@H]1C 22812706 TVPLNGYYISIKPI-ZWNOBZJWSA-N 389.721 4.218 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(-c3nc(C)no3)cc1)O[C@@H](C)C2 23008497 YJJMFGTWDUDPDC-LBPRGKRZSA-N 379.416 4.019 0 40 GIAB O=C(CSc1ccccc1)N(CCn1cccn1)c1nc2ccccc2s1 23144731 MNVZKOOAJDSGCL-UHFFFAOYSA-N 394.525 4.318 0 40 GIAB Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12 23559107 HUTOKBCXOXAXPD-UHFFFAOYSA-N 389.377 4.117 0 40 GIAB COc1cc(C)c(NC(=O)c2ccccc2SCc2noc(C)n2)cc1OC 24619465 SFIOCCZOLCTMRI-UHFFFAOYSA-N 399.472 4.248 0 40 GIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2ccccc2)cc1 24929634 LIZRCKFUZDKBAC-FYYLOGMGSA-N 392.499 4.192 0 40 GIAB COc1ccccc1CNC(=O)c1c(C)nc(-c2cccs2)nc1SC 24976103 SKOGNRCLRZUTRI-UHFFFAOYSA-N 385.514 4.174 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2)c(OC)c1 27923103 QFRJFBCAUXPVAO-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB Cn1ccc(NC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)n1 30822544 FMNMSBTUFMUYAR-NRFANRHFSA-N 376.485 4.169 0 40 GIAB CCOCCCNc1nnc(S[C@@H](C)C(=O)c2ccc(Cl)cc2)s1 32777424 KKCYJKYFDOSAIL-NSHDSACASA-N 385.942 4.394 0 40 GIAB Cc1ccc(C[C@@H](CC(=O)Nc2ccc(C)cc2Br)C(=O)O)cc1 35141820 LJERGODJUTWPNV-HNNXBMFYSA-N 390.277 4.338 0 40 GIAB CC(C)c1ccc2[nH]c3nc(SCC(=O)NC4CCCCC4)nnc3c2c1 35289672 CTWUDMWCXVPFRO-UHFFFAOYSA-N 383.521 4.171 0 40 GIAB CCCCN(CCCC)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 35327199 QWZBFPZYZXJMPU-PDGQHHTCSA-N 390.505 4.311 0 40 GIAB COCCN1CCCc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc21 35588254 XFDHKWJWWRSBCS-UHFFFAOYSA-N 388.533 4.010 0 40 GIAB COc1cc(CN[C@H](C)C(C)(C)C)ccc1OCC(=O)NC1CCCCC1 36612606 XGLGPZQWDLUBAJ-MRXNPFEDSA-N 376.541 4.047 0 40 GIAB CCOC(=O)c1ccc(N/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1 36636264 FBRMTIROALRLNJ-ATVHPVEESA-N 382.441 4.012 0 40 GIAB COc1ccccc1[C@@H](O)CNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 40098586 VICMOOABSWHWPE-AWEZNQCLSA-N 388.773 4.223 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC12CC3CC(CC(C3)C1)C2 40128018 MTZCHJCDYAEUFP-UHFFFAOYSA-N 381.495 4.256 0 40 GIAB CCC1=Nc2sc(CC)cc2[C@@H](SCC(=O)Nc2ccc(O)cc2)N1 41090541 BLLYEBWNQVXNCC-QGZVFWFLSA-N 375.519 4.430 0 40 GIAB CC(C)(C)n1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1C1CC1 42738084 GFDNSQAXICRYEX-GOSISDBHSA-N 395.503 4.264 0 40 GIAB Cc1cc(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)on1 44632213 UICDKPFIDAGFHD-UHFFFAOYSA-N 392.278 4.354 0 40 GIAB Cc1ccc2nc(CN3CCC[C@H]3c3ccc(Br)cc3)cc(=O)n2c1 53714307 XTDCKIVKYLVZPU-SFHVURJKSA-N 398.304 4.103 0 40 GIAB CCOc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1OCC 59350708 GASLDOYCUJZKKR-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 59351869 UPQMFWBKQGHONP-CXAGYDPISA-N 377.868 4.392 0 40 GIAB Cc1csc(N2CCCN(CCC(=O)Nc3cccc4ccccc34)CC2)n1 71824899 GYDNAJABQQYNDF-UHFFFAOYSA-N 394.544 4.146 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc(-c2cccnc2)no1 71844359 YKRUWJZUNIHBBP-PMACEKPBSA-N 390.487 4.249 0 40 GIAB CN(Cc1ccccc1)C(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 72300974 PCXWKROFBSGDJQ-LJQANCHMSA-N 393.314 4.025 0 40 GIAB COc1ccc2c(c1)NC1(CCN(C(=O)[C@@H]3CC=CCC3)CC1)c1cccn1-2 72346494 BLQAATVUROFTGF-QGZVFWFLSA-N 377.488 4.085 0 40 GIAB Cc1cccc(-c2cccc([C@H]3CCCN(CC(=O)Nc4nccs4)C3)n2)c1 72348878 VSKWASINCUEUDL-SFHVURJKSA-N 392.528 4.332 0 40 GIAB COc1ccc(-c2ocnc2C(=O)Nc2ncc(-c3cccnc3)s2)cc1 72389410 JOCWSWNFHSZTTD-UHFFFAOYSA-N 378.413 4.121 0 40 GIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1coc2cc(C)c(Cl)c(C)c12 72427628 NTNZIPGDRWJCCK-QGZVFWFLSA-N 399.874 4.146 0 40 GIAB CCN(CCC1CCN(C(=O)Nc2cccnc2N2CCCC2)CC1)CC1CC1 95457402 YYDFFRLCCJGYEG-UHFFFAOYSA-N 399.583 4.048 0 40 GIAB O=C(CCc1cncc(F)c1)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1 95985758 WSRFNFXIGHRRTI-UHFFFAOYSA-N 398.825 4.093 0 40 GIAB Cc1nc(NCc2ccccc2C(F)(F)F)cc(C(=O)N2CCCCC2)n1 96182785 RHLDYJGBUVXDSB-UHFFFAOYSA-N 378.398 4.042 0 40 GIAB C[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102317106 MONUCLPQMQDMMH-VKRLORBYSA-N 386.499 4.489 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)[C@@H]2C1 102553797 CWPKCHXUYDTENL-WOJBJXKFSA-N 375.424 4.060 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 102625665 NHVAZWTZMPADGY-SZNDQCEHSA-N 388.427 4.058 0 40 GIAB CCOc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 104529324 MJBRZGAITNOOJY-GOSISDBHSA-N 397.276 4.495 0 40 GIAB CN1C(=O)CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)c2ccccc21 178177523 FTJGCNRDCVOISX-UHFFFAOYSA-N 383.860 4.087 0 40 GIAB Cc1ccccc1N(CCCC(=O)Nc1cccc2ccccc12)S(C)(=O)=O 222549933 HVCYRICHQUSQDI-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 222777458 XXGJDVIYHFNUQF-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)CCc1ccc(OC)c(C)c1)CC(C)(C)O2 223987536 JMLCRPFTEHVXHL-IBGZPJMESA-N 383.488 4.363 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 224075030 ASNRCVBMHUKDGR-QHCPKHFHSA-N 394.559 4.304 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C)c2)c1 224129562 WBUZZVLMKSXZON-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cc(C(F)(F)F)ccc2Cl)cc1 224864351 VSRCUXKFZKSDCD-UHFFFAOYSA-N 379.787 4.193 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cccc(Cl)c2Cl)cc1Cl 224966568 KIUVLRHYNVBULE-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB COc1cccc(NC(=O)C(C)(C)Oc2nn(-c3ccccc3)cc2Cl)c1 227153667 SGOVWVPQYNBSEN-UHFFFAOYSA-N 385.851 4.330 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N[C@H](C)Cc3cc4ccccc4o3)cc2)co1 245026708 NHTZMGSKAOVJET-CQSZACIVSA-N 396.468 4.306 0 40 GIAB Cc1ccccc1NC(=O)[C@H]1C(=O)N(C)[C@@]23CCCC[C@@H]2[C@H]1c1ccccc1O3 245377549 MMLUGARTGRZYLY-JWIQCUOBSA-N 390.483 4.084 0 40 GIAB CCOc1cc2c(cc1CN1[C@H]3CC[C@H]1c1cnc(C4CC4)nc1C3)O[C@@H](C)C2 248330453 FVHYRUBZHZLUIS-XQAUZQBESA-N 391.515 4.338 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(N)=O)CC1 257234063 GRXKRPORDNJHGG-UHFFFAOYSA-N 384.545 4.098 0 40 GIAB CC(C)(C)CNc1cc(-c2c[nH]nc2[C@@H]2CCN(C(=O)C3CCC3)C2)ccn1 257342401 ZOJZSWQVNSXKEM-QGZVFWFLSA-N 381.524 4.046 0 40 GIAB O=C(CCc1ccccc1Br)NCc1ccnc(-c2ccncc2)c1 390826207 FNQFHZBDFCRJKQ-UHFFFAOYSA-N 396.288 4.155 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)cc1C 408928933 LNXFKWFTFZOMDY-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB O=S(=O)(NCCSCc1ccccc1)c1cc(Cl)ccc1Cl 409029105 WBXHHEZAAILVQY-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)cc3)C2=O)cc1 409347415 PUORXLCMXSYCEP-WOJGMQOQSA-N 396.468 4.191 0 40 GIAB O=C(Cc1cscn1)N[C@@H](CC1CC1)c1cc(F)cc(Br)c1 585107779 RCTZWBZYQCSIJA-HNNXBMFYSA-N 383.286 4.245 0 40 GIAB CC(C)OCc1ccccc1CNC(=O)c1csc(Nc2ccccn2)n1 605501810 QVIOYQUWMQAXBP-UHFFFAOYSA-N 382.489 4.137 0 40 GIAB CC(C)CCN1CCC2(CCCCc3ccccc3OC[C@H](C)NC2=O)CC1 643563815 XVYAGEFDZPSGMF-FQEVSTJZSA-N 386.580 4.425 0 40 GIAB O=C(O)c1cccnc1CN1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1 652440591 IWTDMLJLUVYVSJ-ZDUSSCGKSA-N 381.259 4.130 0 40 GIAB O=C(NC1(Cc2cccc(F)c2)CCC1)c1cccc(Nc2ncccn2)c1 681496376 MIYFUTHKJSYBKF-UHFFFAOYSA-N 376.435 4.255 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@@H](C(F)(F)c2cc(Cl)nc(Cl)c2)C1 1857794120 QZUBWAAJKLQVFU-SNVBAGLBSA-N 383.222 4.116 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)c3csc(-c4ccccc4)n3)cc2)cn1 1889302859 VWUVHWMRJVXEFI-UHFFFAOYSA-N 388.496 4.183 0 40 GIAB CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 7659204 SJPUIISAMHDMHR-QGZVFWFLSA-N 396.487 4.027 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)C1(S(=O)(=O)c2ccccc2)CCCC1 11479678 BKZQKCYNNYPREA-UHFFFAOYSA-N 395.427 4.013 0 40 GIAB Cc1sc2ncn3c(SCc4nnc(-c5ccccc5)o4)nnc3c2c1C 925333 VWQAJNALFLMBCW-UHFFFAOYSA-N 394.485 4.298 0 40 GIAB O=S(=O)(Nc1cccc(Cn2cccn2)c1)c1cc(Cl)cc(Cl)c1 31722513 PMCQFNRIITYKHJ-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB CC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 4967131 RQJOQECENSPTND-UHFFFAOYSA-N 394.997 4.116 0 40 GIAB CCCCCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 6597295 PKTZNFBXULDYHW-HSZRJFAPSA-N 396.556 4.423 0 40 GIAB CCOc1ccccc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1 7061410 LOKBZKBUXOFMHQ-UHFFFAOYSA-N 389.451 4.472 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(-c2ccccc2)[nH]n1 7775180 ANVRPRCVQBFETE-UHFFFAOYSA-N 398.470 4.314 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(OCC)cc2)n1 8476404 GDOACESXSQHHKR-UHFFFAOYSA-N 384.867 4.126 0 40 GIAB COC(=O)CS[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 21138189 QMGCDRYAKCONQS-MRXNPFEDSA-N 383.391 4.291 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 32898805 XYWXTDLSVRJTOG-UHFFFAOYSA-N 381.476 4.123 0 40 GIAB O=C(NCc1cccs1)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 32932109 UAZKTQMQIRWMGE-CYBMUJFWSA-N 389.830 4.101 0 40 GIAB Brc1ccccc1-c1nnc(SCc2noc(C3CC3)n2)o1 52889177 OFSDJQIDXPLMGC-UHFFFAOYSA-N 379.239 4.052 0 40 GIAB CC(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)CC2CCCCC2)c2ccccn2)CC1 100750304 AYOYDJFIOIRELM-ZRCGQRJVSA-N 385.552 4.152 0 40 GIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1ccco1 55142682 AQSMOLBRFVIEJO-IBGZPJMESA-N 382.512 4.206 0 40 GIAB Cc1oc2ccc(NS(=O)(=O)c3cccs3)cc2c1C(=O)OC(C)C 793393 PQYCGATYVFFNJO-UHFFFAOYSA-N 379.459 4.169 0 40 GIAB CCOc1ccccc1CSc1nnc(Cc2cccc3ccccc23)n1N 7989949 BHKUDUWZKZPVSC-UHFFFAOYSA-N 390.512 4.427 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2ccsc2)CC1 22915467 WOEXEWBJURZGRP-ZDUSSCGKSA-N 398.359 4.200 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc4nccnc4c3)C2)cc1 12420810 SJHHXTSQGLYYOD-NRFANRHFSA-N 398.422 4.223 0 40 GIAB CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)[C@@H]1CCCc2ccccc21 23262168 LGCXJSDLCJGUHH-MRXNPFEDSA-N 398.812 4.057 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CN2CCc3sccc3[C@H]2C2CC2)n1 23907770 RXNHCASHAFRPBD-LJQANCHMSA-N 392.532 4.077 0 40 GIAB O=C(c1cc(Cl)ccc1O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 24229964 MPBLNBBEKBVUTG-UHFFFAOYSA-N 398.812 4.022 0 40 GIAB c1ccc2c(CNc3nc4ccccc4n3CCN3CCOCC3)cccc2c1 1298599 OCSHCNBLFHESIW-UHFFFAOYSA-N 386.499 4.134 0 40 GIAB CSc1nc(C)c(CCC(=O)NCCCO[C@H](C)c2ccccc2)c(C)n1 24836788 PYZZRLUBROSJMF-QGZVFWFLSA-N 387.549 4.032 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 3262108 JASJMJJEKMMPRM-UHFFFAOYSA-N 379.412 4.020 0 40 GIAB COCCN(C(=O)c1ccc(OC(F)F)cc1)c1nc2ccccc2s1 26970558 VNZXSVCVYXABQQ-UHFFFAOYSA-N 378.400 4.191 0 40 GIAB O=C(COC(=O)/C=C/c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl 3257085 RVGMNAJUCBUWIK-ONEGZZNKSA-N 390.770 4.010 0 40 GIAB O=C(Nc1cccc(Cl)c1)Nc1ccc2c(ccn2CCN2CCOCC2)c1 58229844 VWDQCMTWABUNNQ-UHFFFAOYSA-N 398.894 4.271 0 40 GIAB O=C(OCC(=O)N1CCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 3319259 AWCXKJDUQIIRCZ-UHFFFAOYSA-N 389.904 4.412 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2ccsc2c1=O 27818971 PIPJEPDMQYDGCM-UHFFFAOYSA-N 387.530 4.332 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3c(c2)CCN3C)cc1NC(=O)c1ccco1 58343581 UPHULBKGQNTMLJ-UHFFFAOYSA-N 375.428 4.085 0 40 GIAB Cc1c(O)ccc2c(COC(=O)c3ccc(SC(F)F)cc3)cc(=O)oc12 10766794 MBCJDCOYEPYQPO-UHFFFAOYSA-N 392.379 4.479 0 40 GIAB O=C(N1CCC[C@H](N2CCc3ccccc3C2)C1)C12CC3CC(CC(C3)C1)C2 408604740 DWSJNMYCEHPLMS-SBTPEUDISA-N 378.560 4.252 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(O)c1 12796339 HXVMWCCLYHTVKV-UHFFFAOYSA-N 388.467 4.345 0 40 GIAB COc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 3454928 DDFLOAVIXIXLGS-UHFFFAOYSA-N 387.863 4.342 0 40 GIAB CCn1c(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)cc2ccccc21 71831480 XZKUPFJQRJIJIA-OAHLLOKOSA-N 383.442 4.196 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1C(=O)c1ccccc1 12979016 WRDMWOODEIPIFG-UHFFFAOYSA-N 395.462 4.376 0 40 GIAB Fc1ccc(Nc2nnc(SCc3noc(-c4ccco4)n3)s2)cc1 12924217 GGMNXWRYLRDDDA-UHFFFAOYSA-N 375.410 4.356 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(SC)ccc1Cl 12926180 MDPYFJNOVDSLDN-UHFFFAOYSA-N 395.864 4.118 0 40 GIAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)C)cc1)N(CCO)C3=O 16752408 CCVWCPFWOWQRNV-HXUWFJFHSA-N 391.467 4.071 0 40 GIAB CC(=O)Nc1sc2c(c1[C@H](c1cccc(F)c1)N1CCOCC1)CCCC2 20192265 WWTVGIDTKWAUNX-FQEVSTJZSA-N 388.508 4.146 0 40 GIAB O=C(CSc1c(Cl)cccc1Cl)NC[C@H]1COc2ccccc2O1 5169947 YTKPTXRKDGSXJW-NSHDSACASA-N 384.284 4.042 0 40 GIAB COc1ccc(OC)c([C@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)c1 6239653 HCNBJPPYIFFAPP-OAHLLOKOSA-N 383.835 4.221 0 40 GIAB CC1(C)Cc2ccccc2C2=CC(C(F)F)=CC(=C3C=C([N+](=O)[O-])C=CC3=O)N21 5244019 LOGNZNSHWWJJBF-UHFFFAOYSA-N 396.393 4.423 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1C1CC1 5203962 UKBGNIYDNDJWCF-UHFFFAOYSA-N 379.412 4.044 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 6559350 CANCLMVRYVIPGE-KRWDZBQOSA-N 389.451 4.182 0 40 GIAB C[C@H]1CCc2nc(NC(=O)CSC(=S)N(C)C3CCCCC3)sc2C1 4680243 SEJGOVLKAMUSSG-LBPRGKRZSA-N 397.635 4.489 0 40 GIAB O=C1C[C@H](c2cccc(Cl)c2)c2c(c(C(=O)O)cn2-c2ccc(F)cc2)N1 66087872 LFLLSSUKONWPJF-OAHLLOKOSA-N 384.794 4.442 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](Sc1cccc[n+]1[O-])c1ccccc1 5779924 SMXPYIIHZWFKOU-FQEVSTJZSA-N 380.469 4.191 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n(C2CCCCC2)c1C 6973254 SZEPSFDTWFUMTC-UHFFFAOYSA-N 387.505 4.465 0 40 GIAB Cc1cccc(-c2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2C)c1 8719384 AMKUQFFUDFEBGE-LJQANCHMSA-N 392.528 4.246 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)NCCc1cn2c(n1)CCCC2 69719501 RUCYQGADGQGFFD-NHCUHLMSSA-N 380.536 4.130 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccccc2)on1 15859711 KCDLKPNRXWTKQN-OAQYLSRUSA-N 375.472 4.299 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)c1 15838725 MSECRJKDVUCNAY-UHFFFAOYSA-N 399.830 4.454 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(Br)o2)N2CCC(C)CC2)o1 15860331 NBKUAYOOIQMOOA-AWEZNQCLSA-N 395.297 4.147 0 40 GIAB O=C1C[C@H](c2cccc(Cl)c2Cl)c2c(nc(-c3ccccc3)[nH]c2=O)N1 8738882 VGMCQIKMPPATFH-GFCCVEGCSA-N 386.238 4.218 0 40 GIAB COc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 20453597 DMVQCWXJKCDADD-QGZVFWFLSA-N 396.487 4.117 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(Cn2cccn2)n3CC(C)C)c1 9355207 AJUJXDWOTWAMBO-UHFFFAOYSA-N 387.487 4.498 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc12 9550094 DSHKZVZAJBGAEZ-UHFFFAOYSA-N 396.516 4.207 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2cnc3sc4ccccc4n3c2=O)cc1 9775222 LXEAWHWRHYIQJT-UHFFFAOYSA-N 377.469 4.459 0 40 GIAB Cc1nc(N(Cc2cccnc2)C[C@H]2CCCO2)c2c3c(sc2n1)CCC3 84271688 YHDGKTYGFDDWQA-MRXNPFEDSA-N 380.517 4.069 0 40 GIAB Cc1oc(-c2ccco2)nc1CC(=O)N1CCC(c2ccnc(C(C)C)n2)CC1 95431191 UKDQQSMGNDLMCB-UHFFFAOYSA-N 394.475 4.105 0 40 GIAB CCOc1cc(C)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1C(C)C 409070323 NYQDUYVTBHWQJU-VGSSETLESA-N 391.489 4.115 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCCC[C@@H]2[C@@H](C)NC(=O)OC(C)(C)C)c1 95462304 RWLSBEUPRJABPI-RDTXWAMCSA-N 389.496 4.189 0 40 GIAB O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)[C@H]1COc2ccccc21 79091989 RJKVBFUUNALPSV-NSHDSACASA-N 380.347 4.310 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1 9985231 UWDACFIUJTVUQB-UHFFFAOYSA-N 376.456 4.220 0 40 GIAB CC(C)c1ccc(-n2cnnc2SCC(=O)N2c3ccccc3C[C@H]2C)cc1 26927800 WOMRRIASQKWEPH-MRXNPFEDSA-N 392.528 4.461 0 40 GIAB C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Br)c2ccccc12 31903867 ZOWSVXDFVPHNMU-MLGOLLRUSA-N 382.323 4.459 0 40 GIAB Cc1ccc(-c2nc(CCNS(=O)(=O)c3c(C)c(C)cc(C)c3C)co2)cc1 60358041 ALTKYVJMVBDZLU-UHFFFAOYSA-N 398.528 4.405 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N[C@H](C)COc3ccc(Cl)cc3)cc2)n1 35317118 RXONUFFDEKDGFM-OAHLLOKOSA-N 383.879 4.340 0 40 GIAB Cc1cccc(-c2cncc([C@@H]3CCCN(C(=O)COc4ccccc4)C3)n2)c1 72359472 MLCDSKMGFLJLQS-HXUWFJFHSA-N 387.483 4.237 0 40 GIAB CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1 32738047 CPMRMBCCPRVRFX-UHFFFAOYSA-N 385.876 4.352 0 40 GIAB OCc1ccc(-c2cncc([C@@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)n2)cc1 72359868 MAHDIRSFGBEBMP-JOCHJYFZSA-N 398.510 4.497 0 40 GIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)cc1 210816339 XEIOSAMWQKEGST-LDADJPATSA-N 396.468 4.069 0 40 GIAB Cc1c(C)n(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)c2ccccc12 35313296 BQAAJMLXHSQRJV-UHFFFAOYSA-N 379.441 4.446 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219296597 NQDZUEXFSVMTBD-CYBMUJFWSA-N 385.851 4.036 0 40 GIAB COc1ccc2ccccc2c1[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2CCCN12 57011180 CKCYUEFZCAIOJU-KNQAVFIVSA-N 376.431 4.497 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@@H]2CCN(C)C[C@@H]2C)cc1 36734971 GXMKKOPDYDOBIS-OXJNMPFZSA-N 383.536 4.383 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 72345915 GVOXJLFBBYVHIM-QGZVFWFLSA-N 392.890 4.399 0 40 GIAB Cn1ccnc1CN1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350023 BEEUTTMMFYDFTI-GOSISDBHSA-N 380.923 4.439 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccsc2)c2ccco2)cc1C 670664240 WGUKZSASSFZCQF-QGZVFWFLSA-N 375.515 4.377 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)C[C@@H](C)c2ccccc2)on1 72395075 MANJAOQJUMFZAT-IHLLOCCUSA-N 391.515 4.241 0 40 GIAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225528153 VPXSWBBQXKWEEH-HXUWFJFHSA-N 396.531 4.096 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 225492322 VFDMYVTYTDMBJW-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)cc1OC 49550485 QBZLPQLGHDCHSE-OAHLLOKOSA-N 393.443 4.081 0 40 GIAB CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224874834 ZVIXBZJRTUZNFA-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1C(C)(C)C 222802928 OABLJBWNTDLDQO-UHFFFAOYSA-N 379.460 4.072 0 40 GIAB COc1ccc(CCNC(=O)c2ccc(OC)c(COc3ccccc3)c2)cc1 224084218 ROXVXCAITNBKDN-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1C(=O)OC 225682805 PIBMFSREGHYKDV-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1 224214535 FSCJBQPSUFZNAG-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COC(=O)c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1 226329236 VAWKTZBSQCKZJU-UHFFFAOYSA-N 385.641 4.477 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 97074692 YGADCPYVGXHLOO-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB COc1ccc(CCc2nc3nccc(-c4ccc(SC)cc4)n3n2)cc1 96118230 DAZWVSYTHUFONT-UHFFFAOYSA-N 376.485 4.307 0 40 GIAB Cc1nc(-c2ccccc2C(=O)O)cc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 257311092 UHXNEYAOWOBKBC-IBGZPJMESA-N 381.476 4.250 0 40 GIAB Cc1ccccc1-c1nc(C)c(CNC(=O)NCCOc2ccccc2)s1 96024554 RQZOILWQQKTQMM-UHFFFAOYSA-N 381.501 4.305 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]2N1c1ccc(F)cc1 1615159922 QJASGOMDBODLKV-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)CCc2cccnc2)CN1c1cccc(F)c1 1615152540 ACVHTYXOCCJFOF-QHCPKHFHSA-N 381.495 4.203 0 40 GIAB COc1ncccc1-c1nc(-c2cccc(NC(=O)c3ccccc3F)c2)no1 1615610469 HJPCJMXWUYCGEV-UHFFFAOYSA-N 390.374 4.199 0 40 GIAB O=C1C(=O)N(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc21 5948280 ALTWJMBEIWJYLG-UHFFFAOYSA-N 386.432 4.045 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)n2)cc1 12111358 YSRTWGYPIBRZDD-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB Cn1/c(=N/C(=O)c2cc(Br)ccc2Cl)sc2ccccc21 12563867 VJHDFAQJDDXPNY-SDXDJHTJSA-N 381.682 4.397 0 40 GIAB CCC[C@]1(c2ccccc2)NC(=O)N(CCCOc2ccc(Cl)cc2)C1=O 12931114 FVIXOOPHVJATRO-OAQYLSRUSA-N 386.879 4.356 0 40 GIAB CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 12980497 MYRJLKAYTMFBOH-LBPRGKRZSA-N 398.887 4.198 0 40 GIAB COc1cc(OC)cc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 13632652 FGBFVHYPBGJIJG-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C(C)C)N(c1ccccc1)S(C)(=O)=O 13711545 UHQVLOXYDAYYNS-LJQANCHMSA-N 388.533 4.302 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1 14236046 QRYRGFLKASBXEC-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1-n1cccc1 14265432 FFAIKDUMEFSBDF-UHFFFAOYSA-N 379.891 4.402 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)C1CCCCC1 15935881 RDHLVQHUCSZLPJ-UHFFFAOYSA-N 379.957 4.198 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@@H](Cc1ccsc1)c1nccs1 19119078 YXLBQZAOYCSTHU-RISCZKNCSA-N 396.488 4.308 0 40 GIAB O=C(C[C@H](NCCc1ccccn1)c1ccccc1)c1cc2ccccc2oc1=O 19203782 GULTVHDJZFMIOQ-QFIPXVFZSA-N 398.462 4.334 0 40 GIAB NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CC2CCCC2)C1 19344580 NWIFDSKJHJVOMR-QHCPKHFHSA-N 396.556 4.242 0 40 GIAB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3Cc2ccc(Cl)cc2Cl)nn1 1888856881 TUJGVSSBBASSKG-SJPCQFCGSA-N 381.307 4.099 0 40 GIAB O=C1[C@H]2CS[C@@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(Cl)cc1 1071883 WFFYXKIWUZMGLR-ZBFHGGJFSA-N 378.881 4.227 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc4ccccc4oc3=O)sc2C)cc1 3366692 ZDZXALOAUUOHAF-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1c(F)cccc1F 5169732 IYHREDJRDXDGPF-UHFFFAOYSA-N 380.148 4.030 0 40 GIAB Cc1cccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)c1 9038562 HGWCPHXLGQFBLW-UHFFFAOYSA-N 384.479 4.375 0 40 GIAB COc1ccc(C(=O)NC[C@](C)(O)c2ccc(-c3ccccc3)cc2)cc1F 206702907 DGYNCFBOJLKUJK-QHCPKHFHSA-N 379.431 4.139 0 40 GIAB Nc1c(Br)cc2oc(-c3ccc(O)cc3)nc2c1Br 20136142 ONBWSPASKFNRTQ-UHFFFAOYSA-N 384.027 4.308 0 40 GIAB CCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104838 UGTOHIBDPOHLSZ-MPGHIAIKSA-N 384.549 4.435 0 40 GIAB Cc1nc2c(cc1C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)c(C)nn2C 29759725 FARUOHCTHNIIEZ-SNVBAGLBSA-N 376.382 4.095 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1nc2ccc(NC(C)=O)cc2s1 814030 UKMCLWUTRRVIAF-UHFFFAOYSA-N 375.837 4.169 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CCCCC4)s3)ccc12 959140 GTUFBHJQOGJAEF-UHFFFAOYSA-N 399.472 4.018 0 40 GIAB Fc1ccccc1[C@@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@@H]2c1ccncc1 2252697 UZOSEJFWWQLLFO-FGZHOGPDSA-N 397.413 4.372 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1ccco1 2619183 NYKLKPSRQJSRCV-LJQANCHMSA-N 382.847 4.111 0 40 GIAB COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc12 2781395 QCDXVYJHJMPAHM-UHFFFAOYSA-N 377.366 4.499 0 40 GIAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccccc1 2782099 SOMPMERZLNFESQ-UHFFFAOYSA-N 379.363 4.486 0 40 GIAB COc1cccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)c1OC 3266755 YDCHPMLKSNMETJ-NRFANRHFSA-N 376.408 4.485 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)c(OC)c1 4330038 KGTBHPBPCKJXGL-UHFFFAOYSA-N 393.321 4.025 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1c(Cl)cccc1C(F)(F)F 4435450 JRPOBIXYOFYYCO-UHFFFAOYSA-N 397.736 4.483 0 40 GIAB COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1cccs1 4487805 LQQCJGGWYCPGGT-UHFFFAOYSA-N 396.468 4.335 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(Cl)cc2)N3)C1 4524978 QUSGGLMPKFVUIT-HNNXBMFYSA-N 391.880 4.345 0 40 GIAB COc1cc(-c2nnc(CSc3ccc(F)cc3)o2)cc(OC)c1OC 4564069 UYQMLGLCTJWZQU-UHFFFAOYSA-N 376.409 4.194 0 40 GIAB CC(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 4703227 FDXVGZPCEVKCEQ-UHFFFAOYSA-N 390.274 4.469 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccccc1 4816734 SIYDJYXFXWPLHN-WOJBJXKFSA-N 376.460 4.154 0 40 GIAB COc1cc2c(cc1OC)[C@H](CC1=CCN3CCC4=C(C=CCC4)[C@@H]3C1)NCC2 4972681 VNXARYBCEIRABX-GOTSBHOMSA-N 392.543 4.332 0 40 GIAB CCCCOc1ccc(-c2nnn(CC(=O)Nc3cc(Cl)ccc3C)n2)cc1 4973938 WAHNIYDLELZCTR-UHFFFAOYSA-N 399.882 4.120 0 40 GIAB COCc1ccc(C(=O)OCc2csc(-c3ccc(OC)c(OC)c3)n2)cc1 5084933 REFILGZQDQSSTH-UHFFFAOYSA-N 399.468 4.331 0 40 GIAB Cc1ccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1 5259060 KDTUEIFPZPJHFM-UHFFFAOYSA-N 387.414 4.394 0 40 GIAB CC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O 5491969 LZYVHGJYSLOJDI-UHFFFAOYSA-N 381.501 4.173 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)cc1 6056854 YZNMFFRCLWZIKR-SNVBAGLBSA-N 386.206 4.082 0 40 GIAB CC1CCN(C(=O)Cn2cc(C(=O)COc3ccccc3)c3ccccc32)CC1 6349524 HIUCRCRXYGLECN-UHFFFAOYSA-N 390.483 4.162 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)cs2)cc1 6471736 LKKXHEGXHBPGGO-UHFFFAOYSA-N 382.441 4.166 0 40 GIAB C[C@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)NCc1ccco1 6543412 RRENDAAYJSDJFW-NSHDSACASA-N 377.516 4.053 0 40 GIAB O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1cccs1 6829788 QGFZWIJGDSWWST-PGRDOPGGSA-N 379.529 4.084 0 40 GIAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1 6960897 HYTKTKOMTZPCEO-UHFFFAOYSA-N 398.528 4.264 0 40 GIAB COc1cc2nc(/C(Cl)=C/c3ccc(SC)cc3)[nH]c(=O)c2cc1OC 7275051 UUDJUWLQKUVPEC-ZSOIEALJSA-N 388.876 4.399 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1ncn[nH]1)c1ccccc1 7603886 ARRUWLMCQDZUPX-CQSZACIVSA-N 378.379 4.296 0 40 GIAB Cc1cccc(OCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1 7670579 ZBPWKXIZKGSRNT-KRWDZBQOSA-N 382.485 4.196 0 40 GIAB Cc1cccc(OCCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 7723937 ZMNKIYXOUHRVDH-UHFFFAOYSA-N 388.895 4.283 0 40 GIAB Cc1ccc(Nc2nc(N)nc(CSc3nc(C)nc4ccccc34)n2)cc1 7988204 FHBFSDRRMGPOBK-UHFFFAOYSA-N 389.488 4.050 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)cc1 8033384 PXDUUCUVFROHJE-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 8492916 KYYVGZWVOXAFEK-KRWDZBQOSA-N 392.455 4.232 0 40 GIAB Cc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)c(F)c1 8728424 QNBZXVHJTFMUGQ-UHFFFAOYSA-N 391.446 4.115 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(NC4CC4)s3)sc2c1 8937009 SGSDZEPQQJGYBY-UHFFFAOYSA-N 391.547 4.070 0 40 GIAB CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3cc(C)ccc3nc21 9014173 GEFFNPDLHLZZPE-UHFFFAOYSA-N 380.473 4.022 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2C)cc1 10336628 DQHXTABXPMEFJD-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)NCc1ccccc1COc1ccccc1 10680908 RPXJNPKPBRRHAT-FOCLMDBBSA-N 379.481 4.356 0 40 GIAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)C(C)(C)C)CC3)c(=O)c2c1C 12184960 KZTGTEFEFMZMJX-UHFFFAOYSA-N 387.549 4.162 0 40 GIAB COc1ccc(OCCN(C)Cc2c(-c3ccco3)[nH]c3ncccc23)cc1 12222419 MQRUHCSIAPSAOC-UHFFFAOYSA-N 377.444 4.342 0 40 GIAB O[C@@H](CN1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccccc1 12293359 MBPVCSLHIRXDDK-PKTZIBPZSA-N 389.495 4.224 0 40 GIAB O=S(=O)(Nc1ccccc1-n1cncn1)c1ccc(C2CCCCC2)cc1 12520863 MRSMUMRFQPSDTH-UHFFFAOYSA-N 382.489 4.116 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c(OC)c1 12787312 UCXNNJUYFCQDFD-RMKNXTFCSA-N 397.446 4.181 0 40 GIAB O=C1N[C@@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3ccccc3)nn21 12788538 LKFOLZJUJHGQSD-MRXNPFEDSA-N 376.363 4.024 0 40 GIAB C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 12824449 RGNUFOJVTVQZFQ-INIZCTEOSA-N 392.503 4.039 0 40 GIAB C[C@@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCCCC1 12993668 ZRZHCTVODUXGCZ-APWZRJJASA-N 381.545 4.352 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1 13669759 MNQJRMFDFWHYJM-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)Nc3ccc(NC(C)=O)cc3)s2)c1 13724080 TUVSHKNHQLYJAN-UHFFFAOYSA-N 381.457 4.338 0 40 GIAB COc1ccc(CCC2CCN(Cn3nc(C4CC4)n(C)c3=S)CC2)cc1 14184735 GYILMICFPFEJQM-UHFFFAOYSA-N 386.565 4.139 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCSc1ccc(Cl)cc1 14400134 BSFSZPNOCDSKHC-GOSISDBHSA-N 379.909 4.415 0 40 GIAB COc1ccc(CN(C(=O)c2ccc(-n3nc(C)cc3C)cc2)C2CC2)cc1 17368804 JASBPVJYZCZCJJ-UHFFFAOYSA-N 375.472 4.303 0 40 GIAB Cc1ccc([C@H](NC(=O)c2cc3ccc(N(C)C)cc3[nH]2)c2ccncc2)cc1 19136814 KNJNVZHACBKBSB-QHCPKHFHSA-N 384.483 4.457 0 40 GIAB O=C(N1CCC(c2noc3cc(F)ccc23)CC1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 19346138 NYAYMZLLEDXRON-CBKSTNSXSA-N 398.478 4.004 0 40 GIAB CCOC(=O)c1c(NC(=O)Oc2ccccc2)sc2c1CC(C)(C)OC2 20100217 PMCXGQXANXCFQY-UHFFFAOYSA-N 375.446 4.387 0 40 GIAB COc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1OC 20737924 YXEJWLDDFHHIGH-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1 25116188 OSTIJYLERGCHCN-OAHLLOKOSA-N 377.513 4.487 0 40 GIAB Cc1ccccc1OCC(=O)NC[C@H](c1ccccc1Cl)N1CCCCC1 27664249 UVALXUQUQZCNHK-HXUWFJFHSA-N 386.923 4.371 0 40 GIAB Clc1ccc(Cl)c(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 27752713 VOGWHVLYNATXCF-UHFFFAOYSA-N 379.295 4.122 0 40 GIAB CC1CCN([C@H](CNC(=O)COc2ccccc2Cl)c2cccs2)CC1 28291537 ZMAGLUQBSMOOES-QGZVFWFLSA-N 392.952 4.370 0 40 GIAB C[C@@]1(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)CC1(Cl)Cl 29615293 VAOCCTPZWDNQDV-KRWDZBQOSA-N 397.281 4.333 0 40 GIAB O=C([C@@H]1Cc2ccccc2O1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 29765769 JYAWHZDFBIFWCS-NRFANRHFSA-N 393.464 4.056 0 40 GIAB O=S(=O)(NCCCN1CCCCCC1)c1ccc(Oc2ccccc2)cc1 30753005 AKOOABBWEFECLG-UHFFFAOYSA-N 388.533 4.023 0 40 GIAB C[C@@H](c1cccs1)N(C)C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 32825822 LCFFNXUXPLYOMM-NSHDSACASA-N 380.395 4.181 0 40 GIAB C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2[C@@H]1CC(=O)[C@@H]2[C@@H](C)OC(C)=O 33831168 CFUPNMDNSQIWBB-ADXLQLISSA-N 390.520 4.260 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)cc2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1 35325519 YHZWIXNSXBFAJW-HNNXBMFYSA-N 384.794 4.442 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)n[nH]2)cc1 44838643 BLQRAQCMMIICEV-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875301 SKFJYYNQHSRORX-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2F)C[C@@H](C)O1 48332385 MJHJHECBAQZHCZ-HUUCEWRRSA-N 390.886 4.018 0 40 GIAB CCc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)cc1 49004933 BAJKBBALBWFCIB-UHFFFAOYSA-N 392.528 4.433 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)s2)cs1 54362813 MCHMCAHISDEIMX-LLVKDONJSA-N 376.528 4.320 0 40 GIAB COc1cc([C@H](C)NC(=O)N(C)Cc2csc(C)n2)ccc1OC(C)C 58264429 VGZPRYXHDMDDPR-ZDUSSCGKSA-N 377.510 4.150 0 40 GIAB CCn1c([C@@H]2CCCN2C(=O)c2cccc(OCCOC)c2)nc2ccccc21 60353009 BCTYLKLLSKLXFY-NRFANRHFSA-N 393.487 4.059 0 40 GIAB Cc1cccc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)c1 64787894 OTSGECOBQCKNOH-UHFFFAOYSA-N 379.416 4.123 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2sc(Cc3ccccc3)nc2C)no1 65402289 PBADTGQVVJNQAP-UHFFFAOYSA-N 384.505 4.043 0 40 GIAB Cc1nc(-c2ccncc2)sc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 71285567 JVOPKAFDAXJVGR-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB Cn1c(CCNCc2ccccc2OCc2ccccn2)nc2ccc(F)cc21 72289943 KYJDYWHUTMGNGZ-UHFFFAOYSA-N 390.462 4.019 0 40 GIAB CCn1nc(C)c(CCC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)c1C 72346642 JMKNSFXQVJZCBH-HXUWFJFHSA-N 381.520 4.405 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359514 WHUSCJBTBQMOMR-QGZVFWFLSA-N 378.863 4.212 0 40 GIAB Cc1nc(NCC2(c3ccccc3)CCOCC2)cc(-c2cc(C(C)C)n[nH]2)n1 72373324 JVERPFUDLSJSMI-UHFFFAOYSA-N 391.519 4.459 0 40 GIAB C[C@H](CN1CCNC(=O)[C@H](Cc2cccc(-c3cccnc3)c2)C1)c1ccccc1 72388970 FKLPLGKKHSPEQE-CJFMBICVSA-N 399.538 4.143 0 40 GIAB Cc1cc(C(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)c(C)n1CC(F)(F)F 84079595 GMDBRNJSVCUYSI-KSSFIOAISA-N 380.410 4.269 0 40 GIAB CCNC(=O)COc1ccc(CNc2ccccc2N2CCCCCC2)cc1 89977425 GEHCAJHKFVJHBO-UHFFFAOYSA-N 381.520 4.194 0 40 GIAB CCCC[C@@H](O)CN(CCO)CCCc1ccc(COc2ccccc2)cc1 95101098 HABYVBAVUIMNTN-HSZRJFAPSA-N 385.548 4.044 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482301 FYYCUKCUMSDXEL-LLVKDONJSA-N 392.242 4.127 0 40 GIAB O=C(NCc1cccs1)c1cc2c(s1)CCN2C(=O)c1ccc(F)cc1 96146804 DBSZJPPOUFDCPH-UHFFFAOYSA-N 386.473 4.082 0 40 GIAB COc1ccc2ccccc2c1[C@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2CCCN21 102850692 CKCYUEFZCAIOJU-SIKLNZKXSA-N 376.431 4.497 0 40 GIAB O=C1Nc2ccccc2N2[C@@H]1CC(=O)N(c1ccccc1)[C@@H]2c1ccc(F)cc1 110542974 SOPMHGITVROBIP-OFNKIYASSA-N 387.414 4.089 0 40 GIAB O=C(CCc1ccccc1Br)NC[C@H]1CCCN1c1ccccc1 211118196 MOWHJLWVJFEKQO-GOSISDBHSA-N 387.321 4.167 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1cccc(C)c1C 219312280 QMYWZJUAOMMEOR-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222608758 HTEWNULOAXAXCJ-NRFANRHFSA-N 384.495 4.090 0 40 GIAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC 223548760 YUQSAQURXFDESN-JOCHJYFZSA-N 382.504 4.091 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)c(C)c1 223854474 CMMMLMHHQLRPEJ-UHFFFAOYSA-N 375.534 4.267 0 40 GIAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 224330422 JCSIJAXBTGFCNL-SFTDATJTSA-N 376.529 4.468 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)OC)c1C 224729940 KBGMCLADJMJMSB-NRFANRHFSA-N 381.472 4.457 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)c1cc(Br)ccc1Cl 225073065 BGUAZFRSRXDFJE-AWEZNQCLSA-N 387.749 4.487 0 40 GIAB Cc1ccc(-c2nnc(NS(=O)(=O)Cc3ccccc3Cl)s2)cc1 225145480 JPLRXBACMSWZSE-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NCCCN1CCc2ccccc2C1 225362217 POUPDVFDPNDKPE-UHFFFAOYSA-N 391.342 4.491 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 225484288 ONOGUAQYKAHTLA-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB Cc1cc(NC(=O)c2cccc(N)c2C)c(C)cc1I 226269110 JNVMGZVOLQALOY-UHFFFAOYSA-N 380.229 4.051 0 40 GIAB COc1cc(/C=C/C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1 226336242 UOJHEFBVRRVUCJ-QPJJXVBHSA-N 396.668 4.189 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCCCN(C)C)c1O)OC2(C)C 257268092 MKEGFSACTCYBAA-KBAYOESNSA-N 388.552 4.155 0 40 GIAB c1ccc(CNc2ccc3nc([C@H]4CCCN(Cc5ccoc5)C4)nn3c2)cc1 306143337 XZQAOPJZSMIDTF-FQEVSTJZSA-N 387.487 4.314 0 40 GIAB Cc1cc(S(=O)(=O)N[C@H](C)c2ccccc2)ccc1NC(=O)c1ccccc1 408613238 ZWEBJQFYTQPWTL-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nnc(-c3ccc(C)cc3)o2)cc1OCC 408713961 DUOCYAYTFVTPEF-UHFFFAOYSA-N 395.459 4.115 0 40 GIAB Cc1cc2c(cc1/C=C1\SC(=O)N(CCc3ccccc3)C1=O)OCCO2 409007370 PPTCUEVRPGFXCO-UYRXBGFRSA-N 381.453 4.045 0 40 GIAB O=C(NC[C@H]1OCCc2cn(Cc3ccccc3)nc21)c1cccc2ccccc12 585111391 RUJQOLXDKXLLOG-HSZRJFAPSA-N 397.478 4.128 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(Cc2ccc(Cl)cc2)n1 585265608 OXYSTSZOZKHBJJ-UHFFFAOYSA-N 381.863 4.098 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6nc[nH]c6C5)(C4)C2)C3)cc1C 627365402 NVOUKVLDHVZFSR-WWVRUBFXSA-N 389.543 4.449 0 40 GIAB C[C@@H](OCc1ccncc1)C(=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1 633086996 DLJXQMXPZBCCCD-OAHLLOKOSA-N 381.451 4.013 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](c1ccsc1)c1ccco1 670858090 WRQYOKXRVMRPID-CQSZACIVSA-N 381.906 4.413 0 40 GIAB c1ccc(CSCc2nnc3sc([C@@H]4COc5ccccc5O4)nn23)cc1 1501039856 AOSINYCVOTZSRR-INIZCTEOSA-N 396.497 4.132 0 40 GIAB C[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 58701023 STKXDUXSOCSJJS-ZDUSSCGKSA-N 388.393 4.202 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1Br 2478130 HJGGIYPCOKDLKT-UHFFFAOYSA-N 381.229 4.201 0 40 GIAB O=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1CN1CCCC1 8012337 MHDYRWALAZJCGA-FMIVXFBMSA-N 399.332 4.375 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCc1ccc(F)cc1 16640248 NFVYJOXRHHFHGE-UHFFFAOYSA-N 375.806 4.085 0 40 GIAB Cc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1 992819 RJRDTPKUFBAMBE-UHFFFAOYSA-N 376.250 4.220 0 40 GIAB CC(C)C[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1 1381317 IQHVCHXRXFYVSX-LLVKDONJSA-N 393.336 4.470 0 40 GIAB COc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc1 100784839 KCWFPVHEPZVJLF-JKBGKOONSA-N 394.559 4.049 0 40 GIAB biogenic CCCCn1cc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21 100757080 ZMXHCSLEWMSPDW-IBGZPJMESA-N 376.456 4.497 0 40 GIAB biogenic Cc1cccc(OCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 3332742 WIZQVZIDNZPCCL-UHFFFAOYSA-N 390.487 4.388 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1 3422956 PLHVOINWUOZCIG-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N(C)C)c1cc2ccccc2o1 36866419 SOADXNJWQODASX-CQSZACIVSA-N 382.485 4.104 0 40 GIAB CCc1nc(NCCNC(=O)c2ccccc2F)c2c3c(sc2n1)CCCC3 4848593 JLTMSJVVEROVGD-UHFFFAOYSA-N 398.507 4.114 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 4866924 GFUQQOVSQZRWCR-USGALAMMSA-N 397.519 4.182 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20736616 HBNXQEAZNRRGKI-IBGZPJMESA-N 399.237 4.409 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 6657259 DBXIWNADZHIZRM-LDADJPATSA-N 397.452 4.410 0 40 GIAB O=C(NCc1cccs1)c1ccccc1OCc1nc(-c2ccccc2)no1 32578778 KUAHQHZJXRKRIY-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB COc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccccc3C)no2)c1C 10273388 OTMSSWNFBUMQDB-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccc(-c2ccccc2)cc1 32978386 WYZWKBDHPYMPGM-KRWDZBQOSA-N 376.500 4.179 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc2ccccc2o1 9903769 YAQBJCLTNSZRAG-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1Cl 46418545 ZPEZHSCWUUBORU-MRXNPFEDSA-N 393.270 4.245 0 40 GIAB Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1 12062333 ONDDBRCBEOWKDQ-UHFFFAOYSA-N 397.544 4.431 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)cc1 12226836 WHFKLRJBMRMRMD-UHFFFAOYSA-N 386.411 4.409 0 40 GIAB COc1cccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)c1 2914540 OVSUSJYTZLLFPN-IRXDYDNUSA-N 385.265 4.196 0 40 GIAB COc1ccc(-c2nnc3sc(-c4ccc5cccc(OC)c5n4)nn23)cc1 12409513 XATLEUDZGZRFFK-UHFFFAOYSA-N 389.440 4.085 0 40 GIAB CCCCCOc1ccc(C(=O)CCC(=O)NC2CCN(CCC)CC2)cc1 58218470 IPTIOBRSIORGRE-UHFFFAOYSA-N 388.552 4.209 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1-c1ccccc1 707143 XHOPLWLLWLADKW-UHFFFAOYSA-N 388.448 4.407 0 40 GIAB C[C@H]1CCCCN1Cc1ccc(NC(=O)c2csc(-c3cnn(C)c3)n2)cc1 53722154 PGMGARVICNTPMV-HNNXBMFYSA-N 395.532 4.170 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)c1cnn(Cc2ccccc2)c1 12599124 HPPDHBXUZBYHOU-UHFFFAOYSA-N 381.479 4.493 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c(=S)n1-c1ccccc1 12556103 KUKWNNJKVYDTED-UHFFFAOYSA-N 377.391 4.484 0 40 GIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)C)cc3N2)cc1 866103 YYUDCEFWKZGONV-HIFRSBDPSA-N 396.413 4.080 0 40 GIAB CCOC(=O)CSc1nccn2nc(-c3ccc(OCC)c(Cl)c3)cc12 23126595 PLYZKBPCLNXCTR-UHFFFAOYSA-N 391.880 4.104 0 40 GIAB COc1cccc(C(=O)Nc2ccc(Br)cc2Br)c1 997325 FHZINDAEVCZLKC-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCCCn3cnc4ccccc43)o2)cc1 12515535 HONBIEHFSSKPOH-UHFFFAOYSA-N 387.439 4.319 0 40 GIAB CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OC)cc1OC 953676 CGXZVRPRZSAHIZ-UHFFFAOYSA-N 382.416 4.181 0 40 GIAB CCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3C)C2=O)cc1 956214 YRGGOZBGZNEMSI-UHFFFAOYSA-N 391.254 4.483 0 40 GIAB Cc1cccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)n1 27970121 ZFZJPVXQBWIBQA-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)c1nc(C(F)(F)F)nc2ccccc12 25006872 TXHSLGVQMNPMPH-UHFFFAOYSA-N 375.350 4.404 0 40 GIAB COc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)cc(OC)c1OC 25073772 MSUFUUKEBKEKCY-UHFFFAOYSA-N 387.823 4.008 0 40 GIAB CCCn1nccc1C(=O)Nc1ccc(Br)cc1Br 28222404 AKGRSQMIJWOJIB-UHFFFAOYSA-N 387.075 4.070 0 40 GIAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ccc(F)cc1 3244657 YVBHXNXDBLMUDU-UHFFFAOYSA-N 379.387 4.200 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCC[C@H]1c1cccs1 57625146 VWPAOYZFBAGUHT-HNNXBMFYSA-N 385.514 4.178 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)/C(=C/c1cccs1)c1cccs1 3339866 JHSHUEOHPKVCSW-DTQAZKPQSA-N 375.515 4.296 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Oc3ccc(C(C)C)cc3)nc(=O)n1CC2 2160869 LOYKVOBNBPLHFG-UHFFFAOYSA-N 392.455 4.399 0 40 GIAB biogenic O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 27792936 VBPPVMGEEVQUPJ-KRWDZBQOSA-N 397.858 4.268 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 27793484 OUGZNIRRPPIZFH-ICSRJNTNSA-N 384.520 4.432 0 40 GIAB Cc1nc(-c2c(-c3ccc4c(c3O)OCCCO4)n[nH]c2C(F)(F)F)cs1 26571842 RSCFWPDJZLNUFG-UHFFFAOYSA-N 397.378 4.394 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)COc3ccc(C)c(C)c3)cs2)cc1 27993690 YUUXEERWUYDMIL-UHFFFAOYSA-N 396.512 4.173 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@H](C)c1ccc(SC)cc1)cn2C 22237446 CYYFRHHUWGZFIR-CQSZACIVSA-N 396.512 4.150 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)n2-c2ccccc2C)c1C 3424314 OACDMPLUGCGPGB-UHFFFAOYSA-N 382.489 4.007 0 40 GIAB O=C(Nc1cccc(Cl)c1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12999821 MBZSZAKPGSYOLM-MDZDMXLPSA-N 386.854 4.370 0 40 GIAB Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1-c1ccccc1 4056729 DRTKXQKLSASFBW-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB O=C(NCc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)OCC(F)(F)F 4050412 OHWPQTNCHBSVGP-UHFFFAOYSA-N 386.757 4.381 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(-c2cc(C)ccc2C)c2nc3ccccc3nc12 5032998 DRWWUOBUAOKVBD-HNNXBMFYSA-N 387.487 4.301 0 40 GIAB O=C(/C=C/c1cccnc1)Nc1cc(Br)ccc1Br 62581482 ZNHFTQYIILMCTE-ZZXKWVIFSA-N 382.055 4.259 0 40 GIAB c1ccc(CCSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1 39974780 CXDHVZVFVJHXAB-UHFFFAOYSA-N 378.545 4.257 0 40 GIAB CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 69650131 IDSBROXJRWSNLX-UHFFFAOYSA-N 388.467 4.257 0 40 GIAB COC(=O)C[C@H](NC(=O)CCCOc1cccc(C)c1)c1ccccc1Cl 14017047 LFIFEFHHSLFBAP-IBGZPJMESA-N 389.879 4.228 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccccc1C(F)(F)F 6599900 YEIVBCZBXSMHAC-UHFFFAOYSA-N 398.812 4.137 0 40 GIAB CCCn1nc(NC(=O)c2ccc(F)cc2)c2cc3cc(OC)ccc3nc21 5573196 AXXNMEFIHMYYCG-UHFFFAOYSA-N 378.407 4.395 0 40 GIAB COc1ccc(Br)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 5612381 QLJZTPYOVKOYMT-UHFFFAOYSA-N 378.310 4.404 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)C(C)C)c2ncnn21 4816896 QVURJCCWWFNMPC-RBUKOAKNSA-N 376.460 4.010 0 40 GIAB Cc1occc1C(=O)OCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 19355707 VPLDBGZHGXFASD-UHFFFAOYSA-N 387.819 4.317 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 6886849 XISVHWNJYQJQRX-UHFFFAOYSA-N 385.851 4.200 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)c1 9095405 HZKUCSUMURVXJV-ZDUSSCGKSA-N 383.473 4.154 0 40 GIAB COc1ccc(Cc2nnc(Nc3ccc4ccccc4c3)nc2O)cc1OC 8741438 QVMAAXWXMSQUDU-UHFFFAOYSA-N 388.427 4.082 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(N4CCCC4=O)cc3)o2)cc1 7113448 ZORAAALICUOBFI-HNNXBMFYSA-N 391.427 4.090 0 40 GIAB CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OC 7112568 MFCUVKIWENFVDB-NRFANRHFSA-N 378.428 4.454 0 40 GIAB O=C(OCc1coc(-c2cccs2)n1)c1ccc(OC[C@@H]2CCCO2)cc1 7197234 OCHNNPLRAUWWJL-KRWDZBQOSA-N 385.441 4.318 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 7149002 ZDZWNCJWEPKPIO-UHFFFAOYSA-N 379.199 4.409 0 40 GIAB O=C(NCC1(c2cccc(C(F)(F)F)c2)CCCC1)NC1CCC(O)CC1 67589139 WOCVVCFMHQYNBR-UHFFFAOYSA-N 384.442 4.120 0 40 GIAB O=C(Nc1cccc(Cl)c1F)c1ccccc1I 15997421 CXMRKZRKOWAQFH-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 16097172 DOVVFSYYMADRNX-UHFFFAOYSA-N 378.453 4.017 0 40 GIAB COc1ccccc1Cc1nnc(C2(c3ccccc3Cl)CCOCC2)o1 71889961 PHMIBUDLFMGLAV-UHFFFAOYSA-N 384.863 4.419 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1ccc(C(F)(F)F)cc1)CC3 96792797 YJBFVIPAXQNDIG-XFXZXTDPSA-N 386.329 4.058 0 40 GIAB CCOC(=O)c1sc(NC(=O)N2CC[C@H](C)C[C@@H]2C)c(C(=O)OCC)c1C 97002619 RQQMIUVXPIWSJD-RYUDHWBXSA-N 396.509 4.062 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2cccc(C)c2)no1 95482367 LNKPGBVIHSMTRS-MRXNPFEDSA-N 385.851 4.172 0 40 GIAB O=C(NC1CCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20495379 ACORQWSWZWDKBQ-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB Clc1ccc(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)c(Cl)c1 20414286 AFPVOMNGYJXSJG-UHFFFAOYSA-N 390.274 4.359 0 40 GIAB O=C(O)c1ccc(CNC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 20143681 JLGWGGOTTAZYKX-UHFFFAOYSA-N 399.402 4.088 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc3ccccc3c2)CC1=O 408671210 TUILHBKERXZUPU-SFHVURJKSA-N 375.424 4.197 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCc2cccc(OC(C)C)c2)cc1OC 30849259 PWSNOXZSOWQJGW-OAHLLOKOSA-N 389.517 4.288 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NCC1(c2ccccc2)CCOCC1 501655789 OGILWCFGVALJDE-UHFFFAOYSA-N 392.524 4.217 0 40 GIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409102817 UHUQBMRVUAYSBH-LVLBFHFTSA-N 383.425 4.077 0 40 GIAB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 3190449 AIRPQIWHBMIGBH-QQNJPBSNSA-N 395.458 4.266 0 40 GIAB biogenic O=C([C@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CCC[C@H]1c1ccco1 523810207 ZZISRHGEWKZKAI-HOCLYGCPSA-N 393.409 4.274 0 40 GIAB CCOc1c(Cl)cc(NC(=O)N2CC3CC2(c2nc(C)no2)C3)cc1Cl 529062851 GANWLUSVQMVNIZ-UHFFFAOYSA-N 397.262 4.237 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(N[C@H](C)c2ccccc2)c(C(=O)O)c1 217658883 OPEHUGYVSFJQGI-LSDHHAIUSA-N 390.505 4.025 0 40 GIAB C[C@H](NC(=O)c1cccc(CN2CCOCC2)c1)c1ccc(C(C)(C)C)cc1 216393508 GDDFTFOMZWVNFV-SFHVURJKSA-N 380.532 4.307 0 40 GIAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)C4CCN(C)CC4)C3)n2)c1 72350394 TUWJYKAIVOTRIN-QFIPXVFZSA-N 391.559 4.029 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 219077743 DZHZWKLLNVIIMX-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB C/C=C(/COC(=O)/C(C)=C/C)C(=O)O[C@@H](CC)c1ccc(OC)c(OC)c1 31162836 LKOARHYUMOKAPJ-BQTKUQJWSA-N 376.449 4.154 0 40 GIAB biogenic,in-vitro Cc1ccc(CSCCNC(=O)c2cnn(-c3ccccn3)c2C(C)C)cc1 32911709 OGWCLYCOVMSLGF-UHFFFAOYSA-N 394.544 4.362 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2ccccc2F)C1 72358477 YKGUZKLDAJIUSM-MRXNPFEDSA-N 379.410 4.442 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1cc(C)cc(C)c1C 218969555 FGVKSHLMSFCLGZ-LJQANCHMSA-N 383.488 4.418 0 40 GIAB Cc1cc(OCC(=O)NCc2ccc(CN3CCCC3)cc2)cc(C)c1Cl 44872478 GWZJSDFGGBTUAW-UHFFFAOYSA-N 386.923 4.248 0 40 GIAB S=C(NCc1ccccc1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225929782 PXVQNLOIBIDONS-UHFFFAOYSA-N 395.919 4.137 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCc2ccccc2OC)c(C)c1 225551059 LSYCGJBOZLWRTO-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 225492759 YROUDXQTOGSBGY-KNQAVFIVSA-N 396.531 4.096 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 222730126 XWOHOZJFHCUJQG-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCn1c(Cl)nc2cc(C(=O)NCc3cccn3-c3ccccc3)ccc21 222558931 GRPKJXNMDDLDRV-UHFFFAOYSA-N 378.863 4.430 0 40 GIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(F)cc1 223924604 NXNOAUHLLKFLOW-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB CCOc1ccc(C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1Cl 223591070 JXUWFUPWUXBIIP-UHFFFAOYSA-N 392.242 4.372 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223120514 LFBNUYQLQXNIRX-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)NC1CCCCCC1 77200915 NIJFJWGSRASZOP-UHFFFAOYSA-N 397.519 4.307 0 40 GIAB CCS(=O)(=O)c1sc2[nH]nc(N)c2c1-c1ccc(-c2ccccc2)cc1 96532181 ZUCMHQOVRDFDDQ-UHFFFAOYSA-N 383.498 4.334 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 642408640 CZWDOLJMICWQRM-HNNXBMFYSA-N 393.491 4.456 0 40 GIAB COCC1(C2CCC2)CN(C(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)C1 585101475 WAEKVQYKXZTVMD-OAHLLOKOSA-N 390.833 4.402 0 40 GIAB C[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cn1 5454988 YREQWCXUNXGDMV-PGBBXINNSA-N 376.884 4.212 0 40 GIAB CC(C)N(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C(C)C 5887876 BXYLCTSUKWBTCY-UHFFFAOYSA-N 395.532 4.067 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)Cc2ccccc2F)C1 12238615 FCWBAQZKTILFMS-IBGZPJMESA-N 390.462 4.050 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)c2cc(C(C)(C)C)n3ncnc3n2)cc1C 19213831 ZEYSQKAQPDKPKT-SFHVURJKSA-N 377.492 4.016 0 40 GIAB O=C1NCCN(C(=O)CC2CCCC2)C[C@@H]1Cc1ccccc1-c1ccccc1 19374304 NOGSZWGWNGENGA-QFIPXVFZSA-N 390.527 4.051 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)ncn4C)CC2)cc1 19665886 WYXKAKCZLRVBEP-UHFFFAOYSA-N 377.488 4.067 0 40 GIAB Nc1cc(S(=O)(=O)N2CCCc3ccc(C(F)(F)F)cc32)ccc1Cl 166623191 HJBYJWXKNRUHTB-UHFFFAOYSA-N 390.814 4.083 0 40 GIAB O=C1CC[C@H](c2nc(-c3ccc(-n4cc(Cl)cn4)c(F)c3)no2)n2cccc21 516213668 AEMRMUXYRUQPDE-MRXNPFEDSA-N 397.797 4.082 0 40 GIAB CC(C)S(=O)(=O)N1CCC([C@@H]2CCCCN2Cc2ccc(Cl)cc2)CC1 2056226549 UMWGYAGBJGKEOT-FQEVSTJZSA-N 399.000 4.145 0 40 GIAB C[C@H](NS(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1)[C@H](C)c1ccccc1 1661932071 JBMYTDRJARTDNP-STQMWFEESA-N 395.883 4.324 0 40 GIAB Cc1cccc(CSc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c1 4087812 IXUSYVXQSXMCOK-UHFFFAOYSA-N 385.470 4.120 0 40 GIAB Cc1ccc(C)c(CSc2ncnc3c2nnn3Cc2ccccc2F)c1 4166537 JHABQCAMBGGMCX-UHFFFAOYSA-N 379.464 4.318 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1c[nH]c2c(c(C)nn2-c2ccccc2)c1=O 7424075 LCQNZNRDIKWIOG-UHFFFAOYSA-N 392.846 4.236 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-n3ccnc3C(C)C)cc2)c(OC)c1OC 15083714 IYXAHTNUNUHVJT-UHFFFAOYSA-N 395.459 4.274 0 40 GIAB COc1cc(NC(=O)Nc2nc3c(F)cccc3s2)cc(OC)c1OC 38671430 QKCBQGDQFIHSPX-UHFFFAOYSA-N 377.397 4.105 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4C)cc3)nn2)n1 13009620 RWXOCZJZKGQEGU-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)Cc3noc4ccccc34)ccc2s1 40082374 ZRLDVDXJRJKXIU-UHFFFAOYSA-N 380.425 4.400 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)N3CCC(CCc4ccccc4)CC3)ccc21 40145128 RKLAIDUOHUJECN-UHFFFAOYSA-N 390.527 4.471 0 40 GIAB COc1ccc(N[C@@H](C)c2nc(-c3cccs3)no2)cc1N1CCCC1=O 30502265 LGEKLFCPOSUNFW-LBPRGKRZSA-N 384.461 4.107 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)c1 2401928 HGRRGBVXYVBEBR-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB Cc1cc(CN2CCC([C@@H]3CCCCCN3C(=O)c3ccccc3)CC2)on1 69951090 XAAWULBFBQPLBX-QFIPXVFZSA-N 381.520 4.280 0 40 GIAB Cc1c(O)ccc2c1O[C@@]1(C[C@@H]2c2ccc(F)cc2)CC(C)(C)NC(=S)N1 875638 MCXGYPFDJCUCGI-IERDGZPVSA-N 386.492 4.097 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1F 11451794 RXFVLQAEELGWTR-UHFFFAOYSA-N 397.431 4.095 0 40 GIAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 6495634 ZLTKHIIBQFQZAB-NVNXTCNLSA-N 389.816 4.044 0 40 GIAB CN(C)c1cccc(C(=O)N2C[C@@H]3COc4ccccc4[C@@H]3N2c2ccccc2)c1 6674762 ZUCZTYCVSYFEFE-NTKDMRAZSA-N 399.494 4.380 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)Oc1ccccc1 6711181 HGCLPPCHUUUJRI-OAHLLOKOSA-N 397.500 4.422 0 40 GIAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc(F)cc2)c1C 8272712 KTOWXYREKGXDNP-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108844746 KGHPJNWAPITHMI-OAOQPFQOSA-N 377.575 4.485 0 40 GIAB COc1ccc2cc(CNC[C@H](c3cccs3)N3CCOCC3)ccc2c1 32735844 XUEKZZZMOBTLSF-OAQYLSRUSA-N 382.529 4.073 0 40 GIAB C[C@H]1CCN(C(=O)CN2CC=C(c3ccc(O)cc3)CC2)c2ccccc2S1 32851114 IJGQCRFPKWHTDF-KRWDZBQOSA-N 394.540 4.399 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)C)cc1 102470033 KJRDIKRIJPDFGK-RBBKRZOGSA-N 384.545 4.115 0 40 GIAB COc1ccccc1OCCNC(=O)CSCc1cccc2ccccc12 58486067 LCFWLRMBUBCVGS-UHFFFAOYSA-N 381.497 4.277 0 40 GIAB Cc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c2cnn(C(C)C)c2n1 29940105 HFDJGVFALKKVTC-UHFFFAOYSA-N 390.443 4.150 0 40 GIAB Fc1ccc(CN(Cc2ccccc2)Cc2nnnn2Cc2ccccc2)cc1 57614117 MZMPJFLQCXAEPN-UHFFFAOYSA-N 387.462 4.063 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Oc1ccc2c(c1)OCO2 102885440 CIWBQFZAEBEZJL-NYYJTOMGSA-N 393.277 4.445 0 40 GIAB CCc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1CCN1CCC(C)CC1 57776060 UWFOIQSTRPNWLQ-FQEVSTJZSA-N 396.579 4.102 0 40 GIAB Brc1ccc(-c2nnc3ccc(SCc4ccco4)nn23)cc1 12389743 QTRFTMQOFMLRAY-UHFFFAOYSA-N 387.262 4.439 0 40 GIAB Cc1ccccc1NC(=O)N1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccc(F)cc1)C2 100426118 KQNRMNZGMDYGGU-WOJBJXKFSA-N 395.478 4.482 0 40 GIAB O=C1C2=CN=C(c3ccc(Cl)cc3)S[C@@H]2C(=O)N1c1ccc(Cl)cc1 3050154 VGFOKWNCSUEEDF-HNNXBMFYSA-N 389.263 4.313 0 40 GIAB CCN1CCN(c2ccc(NC(=O)N[C@@H]3CCCc4ccccc43)cc2C)CC1 57984405 WMKSDNMXQGUMFV-JOCHJYFZSA-N 392.547 4.336 0 40 GIAB Cc1ccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)cc1 956129 CZQKAUCEPUJZTI-UHFFFAOYSA-N 393.439 4.285 0 40 GIAB Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OCN(C[C@H]1CCCO1)C3 54313250 MJTIOIRXXGRRDU-QGZVFWFLSA-N 377.440 4.099 0 40 GIAB biogenic COc1cccc(-c2nc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cs2)c1OC 104711746 ZVIPIQZGXHOHSJ-RZLSGREXSA-N 386.517 4.382 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cnc2ccccc2c1 12591437 BRWUTLLHMMUTRX-UHFFFAOYSA-N 388.452 4.125 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)o1 23919670 YNHBPQOEBFIWNZ-SCOAYWHSSA-N 381.501 4.116 0 40 GIAB COC(=O)CCCCCNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 24466970 LYPUDOIYWSGVQR-UHFFFAOYSA-N 378.472 4.158 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccsc1)N(C)C 25329907 WWXAMOBVFAQHOO-NHYWBVRUSA-N 387.332 4.241 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc2ccccc2c1 3371515 LPDKHMOSTGWRST-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB COc1c(O)cccc1-c1nc2ccccn2c1Nc1ccc2c(c1)OCCO2 35606414 OLTXHXUXVXIRMK-UHFFFAOYSA-N 389.411 4.230 0 40 GIAB Cc1cc(C)c(NC(=O)CN2CCCc3c(C(=O)NC(C)C)cccc32)c(C)c1 10091621 OCKXFCHDVSYUSD-UHFFFAOYSA-N 393.531 4.141 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)CCC(=O)c3ccccc3)cc2F)C[C@@H](C)O1 58157542 VWSQEYVKSGQVEP-IYBDPMFKSA-N 384.451 4.041 0 40 GIAB CCCCc1nc(C)c(C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)s1 48231197 LRXSUESPPPYYCA-MRXNPFEDSA-N 387.505 4.164 0 40 GIAB CC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)Nc1ccc(Cl)cc1F 44841491 VRTYNWUGCSMFHB-UHFFFAOYSA-N 390.842 4.141 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3cc(C)c(Cl)c(C)c3)o2)cc1 408714791 WTZQPEPIISVIOB-UHFFFAOYSA-N 399.878 4.353 0 40 GIAB Cc1ccc(CN2CC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)s1 306141947 WLBNUGDNTCPGND-SFHVURJKSA-N 375.501 4.151 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1C 27746522 PCWMEFBXLSRRGZ-INIZCTEOSA-N 395.459 4.467 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)cc1OC 3443140 ADXMJBIEPKXIHG-NTUHNPAUSA-N 397.471 4.412 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c(OC)c1 3417167 YRKVZRATCHOPTG-INIZCTEOSA-N 378.472 4.316 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C1(c3cccc(F)c3)CCCC1)CC2 2338435 KZRHJADIPIUHKG-UHFFFAOYSA-N 383.463 4.240 0 40 GIAB Cc1cccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1C 12995573 QPEIUCCMSSZIEF-UHFFFAOYSA-N 377.444 4.118 0 40 GIAB O=C(Nc1ccc(SC(F)F)cc1)c1ccc(CN2CCCC2=O)cc1 13000209 XTSPODNFFZGIOB-UHFFFAOYSA-N 376.428 4.376 0 40 GIAB CCOc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(OCC)cc2)cc1 16852014 PZCTYFVVWFJKID-XMMPIXPASA-N 395.523 4.134 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2ccccc2c1)CC3 13692315 ICHPCQWDRUFEFE-UHFFFAOYSA-N 392.480 4.077 0 40 GIAB CCOc1cccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc12 20673180 KPJGARAOPLYVGW-UHFFFAOYSA-N 381.480 4.061 0 40 GIAB C[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1Cl 8313350 IJOOUEYFTGIGTR-ZDUSSCGKSA-N 397.858 4.191 0 40 GIAB Cc1cc2oc(C(=O)/N=c3/[nH]c4ccc(Cl)cc4s3)cc(=O)c2cc1C 17015737 OWSZDQPNDUYOQJ-UHFFFAOYSA-N 384.844 4.347 0 40 GIAB Cc1c(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)oc2c(F)cccc12 39978536 FMMDEJSIFFDYDP-AWEZNQCLSA-N 378.407 4.294 0 40 GIAB COc1ccc(CNC(=O)c2cc(COc3ccc(OC)cc3)oc2C)cc1 14071343 BEYNUKDFBRGNSA-UHFFFAOYSA-N 381.428 4.114 0 40 GIAB Cc1ccc(O)c(C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1 65553062 LAZPIWUNTOUWSJ-UHFFFAOYSA-N 392.421 4.114 0 40 GIAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)C[C@@H](C)O1 14121451 SCOHATSPZLSAHF-VXGBXAGGSA-N 399.438 4.023 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)COc3ccccc3-c3ccccc3)ccc21 14216181 QDRCMQUUZYWVNH-UHFFFAOYSA-N 386.451 4.280 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4cccnc4)c(C)c3cc2c1C 6624348 IWNPYTZJCYBWOK-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB biogenic Cc1ccccc1OCCn1c(CNC(=O)c2ccccc2)nc2ccccc21 6753132 LJJCTNLYSNLHFI-UHFFFAOYSA-N 385.467 4.354 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1 5772816 PLQYJHHRGDXCOL-OCCSQVGLSA-N 385.485 4.260 0 40 GIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nc2ccc(C)cc2s1 4815768 PAMUTIRXYGMHBX-UHFFFAOYSA-N 389.864 4.477 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnc(Cl)c(Cl)c1 6831444 JNDCRCKXYMMSQP-UHFFFAOYSA-N 386.666 4.131 0 40 GIAB O=C(c1n[nH]nc1Nc1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1 67284621 KFQURINLQZYYJD-UHFFFAOYSA-N 395.894 4.297 0 40 GIAB C[C@H](OC(=O)c1cccc(F)c1)C(=O)NC(c1ccccc1)c1ccccc1 7513928 YQXPPNZLOYUWAZ-INIZCTEOSA-N 377.415 4.277 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 409411467 XGQDLGJJFBZBML-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1OC 16086574 OIFXEEQVMGBULI-INIZCTEOSA-N 397.496 4.410 0 40 GIAB CC[C@@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Cl)ccc1OC 9614155 AYPYBPDXLVFBIC-CYBMUJFWSA-N 399.878 4.026 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 22540699 LPUHXPYUCFZVDT-AWEZNQCLSA-N 378.394 4.447 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3cn(C)nc3C3CCCCC3)CC2)c(F)c1 96011450 QCQYLTFPFWYQKK-UHFFFAOYSA-N 398.526 4.132 0 40 GIAB O=C(COc1ccccc1)n1nc(-c2cccs2)nc1NCc1ccccc1 9667632 BKBPAMVJIITNJO-UHFFFAOYSA-N 390.468 4.338 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9744096 WESVZBAUMKGRRC-GMAHTHKFSA-N 399.446 4.394 0 40 GIAB CNC(=O)Cn1ccc2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc21 84067764 YKRIAIWQBKREKO-UHFFFAOYSA-N 395.846 4.348 0 40 GIAB COc1ccc([C@@H](NC(=O)NCc2ccc(N3CCCC3=O)cc2)C(C)C)cc1 9868981 VIDHHXDKDCBIKX-QFIPXVFZSA-N 395.503 4.019 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N3C[C@H](C)O[C@@H](c4ccccc4)C3)c2)no1 84281526 NOCNQRZOYDQATK-IFXJQAMLSA-N 378.432 4.039 0 40 GIAB Cc1cccc(Cl)c1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 72306410 HZFPARHASXYIOF-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)NC[C@H](O)c1ccc(F)cc1F 78868893 BIVDDBMXMCGCDA-GTNSWQLSSA-N 387.348 4.012 0 40 GIAB CC(C)c1cc(NC(=O)CN(CCc2ccccc2)c2ccc(O)cc2)on1 78969282 XLLRQDOSSRJWEI-UHFFFAOYSA-N 379.460 4.191 0 40 GIAB CCCC[C@H](NC(=O)c1ccc(OC)c(-c2ccccn2)c1)C(=O)OC(C)(C)C 95943175 MSJKJLBDJOCTHH-IBGZPJMESA-N 398.503 4.388 0 40 GIAB CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(F)cc2)csc1=O)c1ccccc1 95959060 MNYCCAJPUTVYFE-HXUWFJFHSA-N 384.476 4.229 0 40 GIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)o1 409153686 DSXUQFYSIWCZQC-INIZCTEOSA-N 397.500 4.235 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCSc2ccccc2)cc1OC 30754386 NHLSTCATILYRKJ-AWEZNQCLSA-N 377.531 4.093 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)c1ccccc1OCc1ccccc1 218988141 OQLKAARFJNTRCG-UHFFFAOYSA-N 385.423 4.246 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219295350 RITPATXEJSDZSO-HNAYVOBHSA-N 383.488 4.444 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCN2)N(Cc1ccccc1)Cc1ccccc1 78403687 ILPFUQARTFBYDJ-UHFFFAOYSA-N 378.497 4.046 0 40 GIAB O=C(COc1ccc(Cl)cc1)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1 70635460 XIKCNEKJHDNKHA-QGZVFWFLSA-N 399.796 4.338 0 40 GIAB COc1cccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C)c1 32609756 PYCKTILSOOOKEW-SFTDATJTSA-N 375.472 4.299 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCCc1cccc(OC(C)C)c1 219560944 CMSJFZDNQYZXNZ-HXUWFJFHSA-N 385.504 4.389 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)CCSCc3ccccc3)n2)c1 219000566 ILRJKUPXPYCYEO-UHFFFAOYSA-N 397.500 4.027 0 40 GIAB CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H]1c1ccccc1Cl 36621017 YASTZNRZBHAHPY-GOSISDBHSA-N 392.908 4.133 0 40 GIAB Cc1ccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)N(C)c3ccc(C)cc32)c(C)c1 32095431 NMCJEKZYQLZEEP-QHCPKHFHSA-N 386.455 4.052 0 40 GIAB CN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1C(=O)c1ccccc1 72214505 RNIBKYMUBMHISJ-SFHVURJKSA-N 381.476 4.430 0 40 GIAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@H]3CCCO3)o2)cc1 224916687 UVPYBQKWLIMRNR-GOSISDBHSA-N 392.455 4.316 0 40 GIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1F 224894463 VEAMFGBDNNMAQV-PMACEKPBSA-N 380.492 4.353 0 40 GIAB O=C(Cc1ccc(NC(=O)CCSc2ccccc2)cc1)NCC(F)(F)F 44035644 FPVATYHXCGNKMT-UHFFFAOYSA-N 396.434 4.029 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(C)=O 223992936 KKVYQRYCKOCSSO-UHFFFAOYSA-N 384.910 4.130 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222887496 CTGJTVOIXPPQGN-SFHVURJKSA-N 398.522 4.399 0 40 GIAB O=C(Nc1nccs1)c1ccc(COc2ccc(Br)cc2)o1 40140106 UFOZSYHIHUUWDZ-UHFFFAOYSA-N 379.235 4.330 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224076424 RXRRLZULZXUXGY-LJQANCHMSA-N 398.572 4.277 0 40 GIAB COC(=O)c1cccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1C 225615086 XNWSCAXWHQDVKO-UHFFFAOYSA-N 391.489 4.023 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224705316 LPPZKJCGNYMQPF-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccco2)c2cccnc12 225595586 CCKXQRBKMXHKEN-UHFFFAOYSA-N 387.530 4.446 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)Cc1cccn1-c1cccnc1 43277842 JDZOUYFFRXQCOZ-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223547083 RJDOJKWSWZZGFP-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 44843798 CFNMXSYRZFICTG-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220529595 YKEJAGAEXRXYJB-LJQANCHMSA-N 388.533 4.104 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053309 DIDBGBOKHYTFOH-LJQANCHMSA-N 382.504 4.095 0 40 GIAB Cc1ccsc1C(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1 90591663 ZCCJBUWLPKGKCF-UHFFFAOYSA-N 396.491 4.051 0 40 GIAB CCCn1c2ccccc2c2nnc(CC(=O)Nc3ccc(Cl)cc3)nc21 585655866 QPCNODWGROOSPE-UHFFFAOYSA-N 379.851 4.224 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C(C)C)CC1 257333145 YAISCZUEVHQYGI-UHFFFAOYSA-N 398.572 4.359 0 40 GIAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260717637 OSTXFTOOCYRENS-UONOGXRCSA-N 389.956 4.414 0 40 GIAB O=C1[C@@H](N2CCc3c(F)ccc(F)c3C2)CCN1c1ccc(Cl)cc1Cl 1652649446 IXJOTDFNJYILLO-SFHVURJKSA-N 397.252 4.435 0 40 GIAB CCCc1noc2nc(C3CC3)cc(C(=O)N(Cc3ccccn3)C3CC3)c12 46744755 WZYCNSDSBBZYST-UHFFFAOYSA-N 376.460 4.253 0 40 GIAB O=C(Nc1ccc(F)cc1-c1nc2ccccc2s1)N1CCC[C@@H](CO)C1 106948852 NQAZQLZQBQAQBH-CYBMUJFWSA-N 385.464 4.339 0 40 GIAB Cn1c([C@H]2Cc3ccccc3O2)nnc1N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 669798745 SFJVSKIYFPTYCO-XMSQKQJNSA-N 399.498 4.357 0 40 GIAB Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCCc2ccccc2)cc1 3055495 HPKCDMXQZZMVCA-PTGBLXJZSA-N 384.479 4.125 0 40 GIAB CC1(C)[C@@H]2CC[C@@]1(C)c1nc(SCC(=O)c3ccc(F)cc3F)nnc12 5060056 JPHCLDPFNGAHHU-BLVKFPJESA-N 375.444 4.300 0 40 GIAB CCOc1ccc2oc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c(C)c2c1 15427561 JUOLUOKGXSYHAA-UHFFFAOYSA-N 397.471 4.472 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(=O)NCC)C1 19501069 KLBCYORIYBCQTJ-XMMPIXPASA-N 396.506 4.190 0 40 GIAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 19579566 OEWHKMDJIILQBQ-CYBMUJFWSA-N 386.477 4.238 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)CCc2ccc(F)c(Cl)c2)c1 1889149322 VLITYNRDWGKNLG-SJPCQFCGSA-N 375.875 4.311 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)OC3CCCC3)CC2)o1 2056225898 FDJTYYNODAFVLH-IBGZPJMESA-N 388.508 4.374 0 40 GIAB COc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1N1CCCCC1=O 5441901 ZOUZGZHXZDTXKQ-UHFFFAOYSA-N 392.377 4.483 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccccc2)n1)Nc1ccc(F)c(F)c1 11835028 REOWJWFNDMHTDW-UHFFFAOYSA-N 387.411 4.245 0 40 GIAB COc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1cccs1 4828662 JJOAYFQDTIQWPX-NTCAYCPXSA-N 384.482 4.228 0 40 GIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)cc3F)C[C@H]2C[C@@H]1O 2332242688 IHJKXQCMWQMZDB-TXKCWOHGSA-N 397.469 4.067 0 40 GIAB C[C@H](Sc1nnc(Nc2ccccc2)s1)c1nnnn1-c1ccccc1 40089661 YLOIDCBUCSEIFB-LBPRGKRZSA-N 381.490 4.111 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)Nc1ccc(OC)c(OC(F)F)c1 40049980 DMCDOGFRUQQACB-LBPRGKRZSA-N 380.391 4.134 0 40 GIAB Cc1ccc(C)c(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)c(F)c2)c1 40157670 VPVARTQRUDTJJD-DQLDELGASA-N 387.426 4.092 0 40 GIAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 40152452 XMHMVZUSKLNLCW-FQEVSTJZSA-N 391.427 4.079 0 40 GIAB C[C@@H]1CCCN(Cc2ccccc2CNC(=O)[C@@H](C)n2cnc3ccccc32)C1 40112297 BKSKKYZKRVDZJK-RTBURBONSA-N 390.531 4.146 0 40 GIAB CSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20189428 JDSBGBKLBOJLMF-UHFFFAOYSA-N 386.546 4.413 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc(N2CCCC2=O)cc1 8031768 WXIUNKDMIPKDAI-UHFFFAOYSA-N 390.405 4.033 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1C 8071874 KNQLXSSGUBJBFH-UHFFFAOYSA-N 378.428 4.475 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 6549399 BQCPKMUKSPSMAU-AWEZNQCLSA-N 396.520 4.041 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccccc2F)cc1 6630472 FLOIREDERIXCEW-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 6709621 LEXIIWSRHHINAV-UHFFFAOYSA-N 375.881 4.205 0 40 GIAB COc1cc(Br)c(CC(=O)Oc2c(C)cccc2C)cc1OC 7063856 WVAUGSFOXAGVGL-UHFFFAOYSA-N 379.250 4.231 0 40 GIAB COc1ccc(NC(=O)c2ccccc2OCCOc2ccccc2)c(OC)c1 7307424 ZHSXAGQMXSDBCP-UHFFFAOYSA-N 393.439 4.414 0 40 GIAB Cc1ccc(OCc2nc(CC(=O)N3CCc4ccccc4C3)cs2)cc1 32193305 XCNOOTIDKSVRTB-UHFFFAOYSA-N 378.497 4.158 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 8492929 KYYVGZWVOXAFEK-QGZVFWFLSA-N 392.455 4.232 0 40 GIAB CCn1c(C)cc(C(=O)COC(=O)c2ccccc2C(=O)c2cccs2)c1C 21480299 SNTDGRHLHLSFLX-UHFFFAOYSA-N 395.480 4.457 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 46509704 YUKRGMDDKJQVKE-HNNXBMFYSA-N 380.366 4.219 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cccc(OCC)c1 12063468 JWSWTGJWPAJSPW-JOCHJYFZSA-N 391.471 4.445 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1ccccc1F)C2 100425880 BTNFOFOUMKTVOJ-OALUTQOASA-N 382.479 4.150 0 40 GIAB Cn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)Nc1ccccc1Cl 686972 FJPABDXJOKRGPT-UHFFFAOYSA-N 389.242 4.232 0 40 GIAB CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 990296 KNVHJSZBPAYKJW-UHFFFAOYSA-N 378.211 4.359 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1 990259 FROLNMMGVQMHDE-RBUKOAKNSA-N 380.444 4.077 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1c1nccs1 1019987 OJFPGCJLNNSXGO-MRXNPFEDSA-N 378.384 4.138 0 40 GIAB COc1cccc(-c2nn(Cc3ccccc3)cc2CNCCc2ccccn2)c1 24106090 VAGNFDUFULEXTQ-UHFFFAOYSA-N 398.510 4.334 0 40 GIAB CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)NCC3CC3)sc3ccccc32)CC1 100658100 NCGQJAOKNSRDPS-CALCHBBNSA-N 384.545 4.451 0 40 GIAB COc1ccc(/C=C(/C(=O)Nc2ccc(C(N)=O)cc2)c2cccs2)cc1 24925549 RBSIGMXXFWALJX-QGOAFFKASA-N 378.453 4.035 0 40 GIAB CCOc1ccc(C(=O)Nc2nc([C@@H]3COc4ccccc4O3)cs2)cc1 20462968 RWLNJYRBPWPPRM-SFHVURJKSA-N 382.441 4.307 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(CN3CCCC3)cc2)sc2c1CCCC2 10691160 AKTTXAUCAPWXQG-UHFFFAOYSA-N 398.528 4.262 0 40 GIAB Cc1nn(Cc2cccc3ccccc23)c(C)c1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 20606152 VJIGQRABEQJKCK-UDKICSLYSA-N 397.478 4.013 0 40 GIAB O=C(COC(=O)CCC1CCCC1)Nc1ncc(C(F)(F)F)cc1Cl 3270009 SGRRPZRJJBCXEA-UHFFFAOYSA-N 378.778 4.206 0 40 GIAB O[C@@H](CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1 28260654 JBHHHGAIYZWTAK-FQEVSTJZSA-N 396.428 4.086 0 40 GIAB Cc1cc(C(=O)NCC2(c3ccc(F)cc3)CC2)c2nc3n(c2n1)CCCCC3 48325327 OZZARBDEMNDTFF-UHFFFAOYSA-N 392.478 4.067 0 40 GIAB Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)o1 12882973 PEIXKQYEGDIECU-BUHFOSPRSA-N 399.450 4.067 0 40 GIAB CCc1nnc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)s1 3477304 FMNAFUASWGTVIG-UHFFFAOYSA-N 391.452 4.435 0 40 GIAB COc1ccc(-c2nnc(SC(=O)c3ccc(Cl)cc3)o2)c(OC)c1 408672678 VUVGVUIDSJUFBZ-UHFFFAOYSA-N 376.821 4.340 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c2c1 5025127 GJNIDVIIQLYGNN-UHFFFAOYSA-N 379.844 4.485 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2F)no1 5205558 XMXSXQQEGMSVNH-SFHVURJKSA-N 394.333 4.117 0 40 GIAB CCCn1c(C)cc(C(=O)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 14246082 OJZLODVFPYILCZ-UHFFFAOYSA-N 383.517 4.117 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)Oc1ccc(Br)cc1F 14634834 ZICHLCCINIXGCO-UHFFFAOYSA-N 393.237 4.255 0 40 GIAB CC(C)n1nc(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2c1=O 6790594 RIVQMHLRJANYLD-UHFFFAOYSA-N 396.497 4.415 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)Cn3c(=O)cnc4ccccc43)cc2)cc1 14792049 ZODFHBQBAFXVII-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1 5772819 PLQYJHHRGDXCOL-JSGCOSHPSA-N 385.485 4.260 0 40 GIAB C[C@@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)N(C)c1ccccc1 6946460 LFDJSISSNLHZSF-OAHLLOKOSA-N 377.440 4.059 0 40 GIAB Cc1ccc(C)c(-n2cnnc2S[C@H](C(=O)N2CCCC2)c2ccccc2)c1 6980028 UZWGXNIUGIYRQC-FQEVSTJZSA-N 392.528 4.340 0 40 GIAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCC(C(=O)N2CCCCCC2)CC1 7450070 NZEWHXZYSCXEAG-UHFFFAOYSA-N 398.478 4.341 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 7986785 GCLQDWKAEBNAPM-GOSISDBHSA-N 381.863 4.102 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2ccccc2SC)C(C)C)cc1 7980989 OJLXEZHSIJBWPY-LJQANCHMSA-N 386.517 4.200 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9577576 WLQVVCIEMVSEBM-OAHLLOKOSA-N 399.853 4.451 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)C[C@H](NC(C)=O)c2ccccc2)cc1 9762499 AFCMDWJOHDAIIW-GOTSBHOMSA-N 394.515 4.406 0 40 GIAB CCN(CC)CCN(Cc1nc(-c2ccc(F)cc2)no1)Cc1cccs1 72314832 SCRJYNAVPBJNEY-UHFFFAOYSA-N 388.512 4.281 0 40 GIAB COCc1nc(N(C)[C@H](C)C(=O)OC(C)C)c2c(-c3ccccc3)csc2n1 84621825 ITUBIIRBCFYBGP-CQSZACIVSA-N 399.516 4.281 0 40 GIAB CCN(C)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 84760930 BTMNWLJLHIOBHW-UHFFFAOYSA-N 378.451 4.209 0 40 GIAB O=C(OCc1ccc(Cl)s1)[C@@H]1CCCN1C(=O)c1ccc(Cl)s1 95954969 FAGWXLKANDGUNG-JTQLQIEISA-N 390.313 4.464 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 20487186 UISYJHMXZPZTLD-UHFFFAOYSA-N 383.469 4.145 0 40 GIAB O=C(c1ccsc1)N1C[C@]2(CCN(Cc3ccccc3F)C2)c2ncccc21 306132958 LXMUZIYYEHFEGE-JOCHJYFZSA-N 393.487 4.086 0 40 GIAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409188781 GGCLQCYBWAHTJZ-OVCLIPMQSA-N 395.217 4.234 0 40 GIAB Cc1cnc(-c2nnc([C@H]3CCCN(Cc4ccc(C(C)C)cc4)C3)o2)cn1 72390062 WFJAFDMPLHMUOC-IBGZPJMESA-N 377.492 4.338 0 40 GIAB O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)C1(c2cccs2)CCCC1 70636423 DZSYEMLOVBIRMH-SFHVURJKSA-N 383.435 4.126 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3)no2)cc1 32612006 WJXDPKZABXOFMT-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Cc1ccc(Cl)cc1 565950250 AJWKEEVOCGUGIT-UHFFFAOYSA-N 384.888 4.289 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)NCc1ccc(Cl)cc1Cl 225732698 CCKDPJKVCFVHEH-UHFFFAOYSA-N 395.673 4.278 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1 220269887 YNBTZANWXAIJBP-CQSZACIVSA-N 394.924 4.004 0 40 GIAB COc1cc(Cl)c([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222603461 OEGBNFGSZGMKFW-PDSMFRHLSA-N 389.908 4.342 0 40 GIAB O=C(OCc1cnc(-c2cccc(F)c2)nc1)c1snnc1-c1cccs1 223848365 JYCDVYTTZAZURU-UHFFFAOYSA-N 398.444 4.220 0 40 GIAB O=C(O)c1ccc(CN(C(=O)c2ccc3oc(Cl)nc3c2)C2CCCC2)o1 225980677 SYUOXMRNXJMGPY-UHFFFAOYSA-N 388.807 4.357 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(SCC(C)C)s1 222908762 UHWYJZDROMCLPO-CQSZACIVSA-N 381.523 4.091 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1C 224864685 SEXVUBVAZMLDKD-RTBURBONSA-N 398.919 4.265 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)C1 45887733 OMKXKJRWROYXQG-JTQLQIEISA-N 391.210 4.239 0 40 GIAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1ccc(F)cc1 226288071 MGLACAQKJDNOPA-UHFFFAOYSA-N 376.387 4.247 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225097291 NLJIMARZOUZLKB-WOJBJXKFSA-N 380.532 4.260 0 40 GIAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2 225399449 AJTXXDDLMBDSKE-UHFFFAOYSA-N 398.311 4.428 0 40 GIAB CCOc1ccc2nc(NC(=O)c3ccc4c(c3)CCN4C(=O)CC)sc2c1 48342687 FMFGIKKPSZHOQO-UHFFFAOYSA-N 395.484 4.246 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224693182 ZNQZSXLZVKYUFX-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225642799 OIIRJBPXSHQZSF-UWJYYQICSA-N 384.495 4.090 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 223564609 NQOFRZWMAFGCIC-JOCHJYFZSA-N 380.532 4.343 0 40 GIAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F 96171126 NFFCLUMFBVRBMO-UHFFFAOYSA-N 386.286 4.188 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC(Cc3ncccn3)CC2)cc1 257218163 DCBXNJJUWRODAH-UHFFFAOYSA-N 387.483 4.297 0 40 GIAB CC(=O)N[C@]1(C)C[C@H](c2ccc(-n3ccnc3C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21 257243134 IFPGFCNOLFFMQH-ZSNNFYQVSA-N 381.520 4.342 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260818215 XXOMUBTYGMDQDR-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB Cc1cn(CC(=O)Nc2cccc3c2CN(CCC(C)C)C3)nc1C(F)(F)F 625214142 SXCUWKOHMURNOD-UHFFFAOYSA-N 394.441 4.211 0 40 GIAB C[C@@H](NC(=O)Cc1cn2c(n1)CCCC2)c1ccc(-c2ccc(F)cc2)cc1 651636361 FMPHHRKAPUWBOR-MRXNPFEDSA-N 377.463 4.445 0 40 GIAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2onc3ccccc23)cc1 585091774 MBUDNHDQZZYBJP-UHFFFAOYSA-N 386.407 4.369 0 40 GIAB O=C(Cc1csc(-c2cc(Br)cs2)n1)Nc1ccccn1 54127199 GTPIQGOMPRXXBX-UHFFFAOYSA-N 380.292 4.210 0 40 GIAB Cc1c(Cl)cc(F)c(NC(=O)N[C@@H]2CCO[C@@H](c3cccnc3)C2)c1F 646326996 CWRSKPMPDRKWJF-IUODEOHRSA-N 381.810 4.363 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(Cl)cc1 1514218 HDPQMYIMHNHUKA-LZYBPNLTSA-N 388.832 4.175 0 40 GIAB COc1cc([C@H]2C3=C(CCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 5663556 QWWAMRZKBGIWDX-NRFANRHFSA-N 382.412 4.403 0 40 GIAB Cc1ccc(-c2csc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)n2)cc1 12947983 JABLDFFUYKSDRI-UHFFFAOYSA-N 398.513 4.105 0 40 GIAB Cc1ccccc1C(=O)OCc1cc(=O)n2c(-c3ccccc3)csc2n1 15734236 GRUORZDHZGAOQX-UHFFFAOYSA-N 376.437 4.088 0 40 GIAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H](C)C(=O)c2ccccc2)cc1 17419610 RPPKTYNSIJSGIM-GOSISDBHSA-N 379.481 4.462 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2CCC(c3cc4ccccc4cn3)CC2)n1 19118849 XZKUXADOKDWZSY-UHFFFAOYSA-N 392.528 4.140 0 40 GIAB Clc1cccc(Cl)c1CN1CCC[C@H](c2noc(-c3cnccn3)n2)C1 19292582 AWKXQEQPJKWXTH-LBPRGKRZSA-N 390.274 4.213 0 40 GIAB Cc1ncsc1-c1nc(NC2CCN(C)CC2)ncc1-c1ccc(F)cc1 19562378 MEYBIJQYWCJUED-UHFFFAOYSA-N 383.496 4.221 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)o2)cc1 32772863 OEJFCNMTEWCYNE-ZDUSSCGKSA-N 390.395 4.121 0 40 GIAB CC(=O)Nc1ccn2ncc(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)c2c1 244986312 JPZSEQSQCMZVKS-UHFFFAOYSA-N 382.423 4.116 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)c(C)c1 2037840253 KMENORCPVSJAAI-XMMPIXPASA-N 396.506 4.231 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccccc2)C1 5193448 OBYJOBAQOJTTRE-NRFANRHFSA-N 384.479 4.130 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1cccc(Br)c1 5252297 FUTCQWQVSZJMPN-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB Cc1ccc2oc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2n1 8798512 VRPZQIKIJIGHHB-UHFFFAOYSA-N 389.377 4.117 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 8840852 XYQKDXFYYUTPLY-UHFFFAOYSA-N 398.937 4.138 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)c1 15883255 DWKZFALFXOYYGD-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)s1)c1ccccc1C(F)(F)F 1775967798 DSCVSVJZCYLGQJ-ZDUSSCGKSA-N 381.375 4.490 0 40 GIAB Cc1ccc(C)c(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)c1 1775974097 VJBNLBSMDDXHHP-HOTGVXAUSA-N 388.309 4.271 0 40 GIAB CCOc1ccc([C@H](NC(=O)c2cccc(NC(N)=O)c2)c2ccccc2)cc1 40091087 AQBJPZZQOCPEIB-OAQYLSRUSA-N 389.455 4.095 0 40 GIAB CCOc1ccc(-c2nc(C(=O)NC[C@@H](C)Cn3nc(C)cc3C)cs2)cc1 40121489 OTDSINHRYNFMGN-CQSZACIVSA-N 398.532 4.088 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3ccc4c(c3)OCCCO4)c2C(C)C)cc1 40141025 OOCMKVPQTAMSRF-UHFFFAOYSA-N 392.459 4.113 0 40 GIAB COc1ccc(Nc2nc(COc3ccc(Cl)cc3C(N)=O)cs2)cc1 11114635 CYVUPENLRWMGTN-UHFFFAOYSA-N 389.864 4.227 0 40 GIAB CCOc1ccc2[nH]c3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c1 2418876 BEIGZMUAVKDCQI-UHFFFAOYSA-N 392.459 4.182 0 40 GIAB COc1cc(NC(=O)c2ccccc2C)c(OC)cc1NC(=O)c1ccco1 933346 OXYIAAFRKJOBGE-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3ccco3)cc2c1 1359203 DFKYFKSKFVSETN-UHFFFAOYSA-N 378.453 4.334 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1ccccc1)c1cc(C)c(C)c(C)c1C 1710991 XTIDJHFRSNESGD-XMMPIXPASA-N 383.532 4.041 0 40 GIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)n1nnc(-c2ccccc2)n1 31625896 HKYGMYRSYMWVJK-LLVKDONJSA-N 386.337 4.018 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 3329501 SBCQSVKYVVMPHC-UHFFFAOYSA-N 399.516 4.369 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3)cc2)cc1 7609452 JAAKAKOTKDRLSP-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1cc(Cl)cc(C)c1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 7831289 VXYXEXNHCDCOLB-UHFFFAOYSA-N 383.879 4.180 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(F)cc1Cl)SCC(O)=N2 20746166 CXCITCUSNNPLGO-OAHLLOKOSA-N 389.843 4.187 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OCC(C)C)CC(O)=N2 20745586 FYQSDCOBUKGASI-INIZCTEOSA-N 377.448 4.129 0 40 GIAB COc1ccccc1N(Cc1ccc(F)cc1)S(=O)(=O)c1cccs1 20924044 MPMJZSGVJUBGJP-UHFFFAOYSA-N 377.462 4.291 0 40 GIAB CCCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2cc(C)[nH]c2c1=O 67238409 GMOZXGBRNZQPDG-UHFFFAOYSA-N 398.532 4.181 0 40 GIAB Cc1ccc(NC(=S)N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C)c1 2682796 RSVQSEMUJPHQLS-ZDUSSCGKSA-N 396.771 4.058 0 40 GIAB Cn1cnnc1S[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 2618431 VBRXGEQYIKFMOO-OAHLLOKOSA-N 392.406 4.306 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1 2636611 KVUMDJMHBYOFOP-UHFFFAOYSA-N 392.550 4.412 0 40 GIAB Cc1c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)cnn1-c1ccccc1 21974640 WLSCHNWMIHABPZ-UHFFFAOYSA-N 391.862 4.331 0 40 GIAB C[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@H](c3ccc(F)cc3)N12 103151019 HLGXDODNHZTHQC-UAICIRBVSA-N 392.215 4.005 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)c4ccc5c(c4)OCO5)c(N)c3cc2C1 661970 DBIJEJIHYVHHAT-NSHDSACASA-N 380.469 4.353 0 40 GIAB COc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2cccs2)cc1 646793 JQKXSLGNDSOVTL-UHFFFAOYSA-N 387.482 4.101 0 40 GIAB aggregator O=C(OCc1ccccc1F)c1ccccc1NS(=O)(=O)c1cccs1 22241729 SDTVXFMYODDUPA-UHFFFAOYSA-N 391.445 4.045 0 40 GIAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccco2)C4)cc1 54278167 DYJKQUREVOIPHE-UHFFFAOYSA-N 389.407 4.414 0 40 GIAB CCCC(=O)N1CCC[C@H](C(=O)N[C@@H](CC)c2ccc(Br)cc2)C1 54798772 HQJDFHNTICOFAU-RDJZCZTQSA-N 395.341 4.055 0 40 GIAB COc1cccc(C(=O)Nc2cc(NC(C)=O)ccc2Cl)c1OC(F)F 59809008 MPXAXTUEPOUQFT-UHFFFAOYSA-N 384.766 4.161 0 40 GIAB C[C@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 8303844 KBCWCAWBSBXWEC-GOSISDBHSA-N 382.467 4.468 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1C 20110222 YMMXYVFVGXRSTE-INIZCTEOSA-N 380.488 4.266 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](C)Oc2ccccc2CC)cc1OC 20487604 FQJKYHHXMZMTHR-KRWDZBQOSA-N 385.504 4.173 0 40 GIAB Cc1csc(NC(=O)c2cc(O)c(OCc3ccc(Cl)cc3)cn2)n1 61718081 LOTBCWJMELLCGL-UHFFFAOYSA-N 375.837 4.037 0 40 GIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nc(C2CC2)no1)OCCO3 44000377 POLCPRNKPJWEJM-AWEZNQCLSA-N 381.476 4.107 0 40 GIAB O=C(OCc1cc(-c2cc3ccccc3o2)on1)C(=O)c1c[nH]c2ccccc12 22769077 NHWWVGMPOUZEOS-UHFFFAOYSA-N 386.363 4.495 0 40 GIAB O=C(Cn1c(Cc2ccccc2)nc2ccccc21)N[C@H]1CCOc2ccccc21 12507153 VQBXWNKEYYIXOA-FQEVSTJZSA-N 397.478 4.267 0 40 GIAB CCN(CC)Cc1cccc(NC(=O)Cn2c(C3CC3)nc3ccccc32)c1 60342565 IZHLMMIVWNQJKX-UHFFFAOYSA-N 376.504 4.394 0 40 GIAB COc1ccccc1NC(=O)[C@@]1(c2ccc(C)o2)CC(=O)N1c1ccc(C)cc1 15413669 RJGNQSSMLAFXSH-QHCPKHFHSA-N 390.439 4.176 0 40 GIAB COc1ccccc1C(=O)N[C@H](Cc1nc2ccccc2n1C)c1ccccc1 12627358 OMHHTWGKSUJLKI-HXUWFJFHSA-N 385.467 4.296 0 40 GIAB CSc1nc2c(sc3nc(CC(C)C)c4c(c32)CC(C)(C)OC4)c(=O)[nH]1 2231897 YUOPXCZIGAEHNW-UHFFFAOYSA-N 389.546 4.305 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2ccc(OC)c(Cl)c2)cc1 36359857 SCOGWIFIMBKDFW-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 3363297 RGUPIRNFLWAIME-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1cccc(OCc2cscn2)c1 12763033 POVLARBFYVRYAI-UHFFFAOYSA-N 382.441 4.151 0 40 GIAB CCc1ccc([C@H](CNC(=O)CCCc2c[nH]c3ccccc23)N(C)C)cc1 12793592 KVXLLMCOPDWISB-QHCPKHFHSA-N 377.532 4.472 0 40 GIAB CN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1nc2ccccc2o1 12728005 WLCYMJGIWYEDCO-UHFFFAOYSA-N 386.407 4.101 0 40 GIAB CSc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 12775179 VCBLHTBQUKHGIH-UHFFFAOYSA-N 399.541 4.157 0 40 GIAB COc1cc(NC(=O)c2sc(-c3ccccn3)nc2C)c(OC)cc1Cl 12899111 ICRZXJCDTRPULC-UHFFFAOYSA-N 389.864 4.436 0 40 GIAB Cc1cc(S(=O)(=O)N[C@H]2CCSc3ccccc32)ccc1Br 12894980 PYGGJTFHSNYCJF-HNNXBMFYSA-N 398.347 4.273 0 40 GIAB CCOc1ccc2nc(NC(=O)c3nn(-c4ccccc4)cc3OC)sc2c1 7280388 SLLFLKFEZQTGIO-UHFFFAOYSA-N 394.456 4.142 0 40 GIAB O=C1Nc2ccccc2S/C1=C\c1cccc(I)c1 409102871 WLGFSECFEZZEHN-ZROIWOOFSA-N 379.222 4.377 0 40 GIAB Oc1ccccc1-c1nc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1 13127660 XVVUHZORNXTAFG-UHFFFAOYSA-N 396.494 4.325 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)NCc1cccc(CN2CCCCCC2)c1 69487058 PNVMFJOZUXCRBL-UHFFFAOYSA-N 390.531 4.188 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 4081740 YOWKGUXERKPEFS-YOMUGFJLSA-N 394.540 4.173 0 40 GIAB biogenic Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12 4126242 ZZSGAPIDBIVQPQ-UHFFFAOYSA-N 385.471 4.285 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(Cc4cccc(F)c4)ccn3n2)cc1Cl 64774984 ZETJEEJSKHKFLK-UHFFFAOYSA-N 397.837 4.403 0 40 GIAB OCc1cccc(Nc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)c1 7783391 VZPILWYJPPFVEQ-UHFFFAOYSA-N 394.544 4.402 0 40 GIAB O=C(CCCSc1ccc(Cl)cc1)N1CCN(c2ccc(O)cc2)CC1 7980283 LKBOASIRKGAJRE-UHFFFAOYSA-N 390.936 4.267 0 40 GIAB CCNc1nc(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nc2ccccc12 16397449 SPCVMVBGPAWRNI-HUUCEWRRSA-N 380.517 4.420 0 40 GIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O 409087645 JGLWFALMUBONAI-IWQAVIMZSA-N 389.454 4.029 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 69564784 YHLXWBPTORQAHC-IBGZPJMESA-N 377.488 4.223 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1 6488733 KVDUBYSMDYOQIV-UHFFFAOYSA-N 382.243 4.117 0 40 GIAB CCCCC1=NN(C(=O)c2ccc(Br)cc2)[C@](O)(C(F)(F)F)C1 4524857 WMCOPIUGIDPNND-CQSZACIVSA-N 393.203 4.092 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@H]1CCCO1 8133075 GPMXXERPVNETOS-ZIAGYGMSSA-N 399.541 4.134 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)N(C(=O)C3CC3)c3ncnn32)cc1 4732800 YKCPORCQTQMISM-RTWAWAEBSA-N 388.471 4.073 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccc(C)c2)cc1 4816458 IGIGMJPZDJSMAZ-UHFFFAOYSA-N 383.455 4.258 0 40 GIAB COc1c([C@@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]2C)cc2c(c1OC)OCO2 15082544 GYFUEUKGYFWELE-KBXCAEBGSA-N 383.444 4.264 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cn1 4935732 DREMTMWNHZSAAM-LBPRGKRZSA-N 399.907 4.312 0 40 GIAB Cc1ccccc1OCc1n[nH]c(S[C@@H](C)C(=O)NC2CCCCCC2)n1 8734401 HPWJHNWEUGHTGG-HNNXBMFYSA-N 388.537 4.012 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccccc1SC(F)F 8744666 BANXWIKMKOZQAM-UHFFFAOYSA-N 394.428 4.177 0 40 GIAB O=C(Nc1scnc1C1CC1)c1nnn(-c2ccccc2F)c1C(F)(F)F 89821296 PERKZIWKFYSSIO-UHFFFAOYSA-N 397.357 4.011 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1Cl 8877108 BHYUPFBZWHZUHK-UHFFFAOYSA-N 398.812 4.389 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(OCC(=O)O)cc1 8906278 PIPISKUZNYZYGZ-UHFFFAOYSA-N 386.791 4.019 0 40 GIAB O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N(Cc1ccco1)C1=CCCCC1 8918794 OKLCEQSFTJFJDZ-UHFFFAOYSA-N 397.866 4.073 0 40 GIAB CCCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccc(OC)c1 9463728 BZDYOYWVXIGXMM-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NC[C@@H]1CCCO1 9477149 OSEHOQHHRZWLFA-RDJZCZTQSA-N 393.512 4.073 0 40 GIAB O=C(COC(=O)c1nccc2ccccc12)Nc1cc(Cl)cc(Cl)c1 72330309 UZQOKKPQUNGOAP-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCC(C)C)cc2)NC(=S)N1 408605809 GTSWLKNIWOVBIG-HXUWFJFHSA-N 395.528 4.153 0 40 GIAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CC[C@@](O)(C(F)(F)F)C1 84559995 ISLJMLAUGPYALE-FQEVSTJZSA-N 386.373 4.041 0 40 GIAB CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 409072577 SXRGUFLNRWPIFB-WOJGMQOQSA-N 387.432 4.470 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccc(F)cc1Cl 98212926 JIYOSAJESSJYMU-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB Cc1ccsc1CN1C[C@H]2[C@@H](C1)n1cccc1C(=O)N2Cc1ccc(F)cc1 306138539 SAEPEBHZLZEPOC-UXHICEINSA-N 395.503 4.079 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)NC(C)C 408588142 CQFVSBQTZZMYOG-UHFFFAOYSA-N 382.485 4.087 0 40 GIAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1ccccc1CC 32611854 AXBMWUKKSFCNBL-UHFFFAOYSA-N 396.516 4.479 0 40 GIAB O=C(Nc1c[nH]nc1-c1ccccc1F)c1csc(Nc2ccccn2)n1 513792399 FTYPDAXQJNAXFQ-UHFFFAOYSA-N 380.408 4.063 0 40 GIAB Cc1nc2ccccc2n1CC1CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1 38534874 WNAFLKRFRCZBKF-QGZVFWFLSA-N 377.488 4.051 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(C)c(C)c3)c2=O)c1 4484243 FZDBNQGHLTYFOH-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38834007 FZOOLTRGULNIDV-OAHLLOKOSA-N 391.284 4.439 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)c2cccnc12 32760446 JYXSCVPUWCUIID-HNNXBMFYSA-N 379.485 4.096 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CCN([C@@H](CN)c2cccc(Oc3ccccc3)c2)C1 35622946 NSQRQRJDMLTDCH-RXVVDRJESA-N 397.519 4.078 0 40 GIAB COc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)c1 219305179 LDUOPGXAKROEGD-MRXNPFEDSA-N 375.424 4.332 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccccc1OC(C)C 40156907 BCWHZVVASFWDRA-UHFFFAOYSA-N 376.884 4.206 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224770446 ZGEJMTDICJFEMS-HXUWFJFHSA-N 394.559 4.434 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)cc1Cl 224964345 PUIGGAAOWOGWHB-MOPGFXCFSA-N 398.919 4.259 0 40 GIAB COc1ccc(CCC(=O)N2CCc3cc(-c4ccncc4)ccc32)c(OC)c1 225638845 MBDSSJWQYFQONN-UHFFFAOYSA-N 388.467 4.288 0 40 GIAB COCc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc(C)cc3)c2)c1 48374916 FBEYOCOAJDODKW-UHFFFAOYSA-N 388.467 4.324 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)c1 225738896 IQLJOTZACCZAIF-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB Cc1ccccc1-c1noc(CNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)n1 223190176 CBWNBCIKRMNJAG-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225172162 UDBJOLZHKIMAOQ-DLBZAZTESA-N 386.923 4.215 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C 44875428 MNDSUDDRFWJVQP-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CCOc1ccc(-c2nnc3sc(NC(=O)CCC4CCCC4)nn23)cc1 41108781 PEVQRQGBMIDVHV-UHFFFAOYSA-N 385.493 4.160 0 40 GIAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1COc1ccc(C)c(C)c1 224625669 ORLKHZLVQLZULC-UHFFFAOYSA-N 396.531 4.059 0 40 GIAB CC[C@H](NC(=O)Cc1cccc(Br)c1)c1ccc(OC)c(OC)c1 225622247 IJOZRPHCDKFGTD-INIZCTEOSA-N 392.293 4.276 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 224592656 AYSIGFBIFRHTIQ-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccc(Cl)cc1F 225596928 DCAQYLZGSQODGD-UHFFFAOYSA-N 380.206 4.455 0 40 GIAB CC(C)Oc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1 224740556 WYUNJGFIRWDBHN-UHFFFAOYSA-N 384.295 4.061 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224216863 WZSJVZPWYUEUFJ-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB Cc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225863054 SBPANPIQIMSSKL-XLNRJJMWSA-N 388.467 4.108 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 223652812 LTURCDIWGXATIS-INIZCTEOSA-N 378.472 4.098 0 40 GIAB O=C(c1ncccn1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257271744 MZQHULVCWZNGPK-KRWDZBQOSA-N 382.851 4.076 0 40 GIAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)cc1 257247369 IYRXRQYIECFDOU-UAPYVXQJSA-N 390.487 4.452 0 40 GIAB O=C(O)C1CCC(C(=O)N2CCC[C@H](c3cccc(C(F)(F)F)c3)C2)CC1 668299389 CPFVNNSXPAMWQO-XUJLQICISA-N 383.410 4.302 0 40 GIAB COc1ccc(CN(C(=O)c2cc(C(F)(F)F)cnc2O)[C@H](C)C2CC2)cc1 635943075 LAVUHSOTHLGPQI-GFCCVEGCSA-N 394.393 4.256 0 40 GIAB Cc1ccc(NC(=O)N(C)Cc2cn(C)nn2)cc1OCc1cccc(Cl)c1 666812744 ILUVAUCYZZAVAJ-UHFFFAOYSA-N 399.882 4.020 0 40 GIAB C[Si](C)(C)c1c(Br)cc(Br)c([Si](C)(C)C)c1F 195904291 KZNHHFUPKJDENW-UHFFFAOYSA-N 398.262 4.441 0 40 GIAB CCOc1cc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c(OCC)cc1C 1615545837 KKIVQFFQVQFPPZ-UHFFFAOYSA-N 399.896 4.255 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)O[C@@H](C)CC)C1=O 7077969 FMPGAPGHIZVTFL-ZRRZQRFHSA-N 397.880 4.117 0 40 GIAB COc1cc(C2SCCS2)ccc1OCC(=O)NCc1ccc(F)cc1 5475624 HGAGONYKZCHNFU-UHFFFAOYSA-N 393.505 4.008 0 40 GIAB O=C(Nc1nnc(Cc2ccc(Cl)s2)o1)c1nc2ccccc2s1 11694686 GUBATECMKUVMQV-UHFFFAOYSA-N 376.850 4.237 0 40 GIAB O=C1S/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)N1Cc1ccccc1 15013326 NUMREVJDLPOSPD-CPNJWEJPSA-N 376.437 4.419 0 40 GIAB Cc1ccc(C(=O)N2CCCN3C(=O)c4ccccc4[C@]23c2ccccc2)cc1 15081031 SYZYWVRLLYEUFN-RUZDIDTESA-N 382.463 4.198 0 40 GIAB Cc1ccccc1OCCCC(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21 19237399 FUYBKECSUQTWIV-PQNGQFLHSA-N 396.506 4.040 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N2CCCC2)C1 19498400 LQOHHUDLPNKQNF-VWLOTQADSA-N 390.527 4.147 0 40 GIAB CC(C)C(=O)N1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692871 AHBYSOADLHRSKN-IBGZPJMESA-N 392.421 4.247 0 40 GIAB Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnc2c(-c3ccccc3)cnn12 19816995 JVKZMDHNMXXEHM-UHFFFAOYSA-N 397.360 4.371 0 40 GIAB O=C(Nc1cccc2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935593 VIWKJEUURDITGZ-UHFFFAOYSA-N 398.459 4.016 0 40 GIAB CCOc1cc(-c2nnc(N)o2)ccc1OCc1cccc(Br)c1 226325821 JEFPJRHJVGUSDR-UHFFFAOYSA-N 390.237 4.059 0 40 GIAB CCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C(C)(C)C)CC3)cc2n1 12160465 VJQHAUYHCFUBAS-UHFFFAOYSA-N 382.430 4.063 0 40 GIAB CNC1CCC2(CC1)CN(Cc1c[nH]c3ccccc13)Cc1ccccc1O2 19592011 SFJYBQKMLSJPDU-UHFFFAOYSA-N 375.516 4.463 0 40 GIAB CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cnn(C(C)C)c2n1 22560109 ZDYMXGLCPOJINO-UHFFFAOYSA-N 380.448 4.159 0 40 GIAB COc1cc2c(cc1-c1c(C)noc1C)cc(C)c(=O)n2Cc1ccccn1 1772768874 YVGWSVHZXWFLIT-UHFFFAOYSA-N 375.428 4.034 0 40 GIAB Cc1csc(C(=O)N2CCC[C@@]3(CCCN(Cc4csc(C)n4)C3)C2)c1 2056223762 DUIWXUHOZCXYQY-HXUWFJFHSA-N 389.590 4.340 0 40 GIAB C=CC(=O)Nc1cccc(C(=O)N2CCC[C@@]2(C)Cc2ccc(F)c(F)c2)c1 1642965336 DMEFHEUOVFNBAX-QFIPXVFZSA-N 384.426 4.327 0 40 GIAB COC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(C)ccc1O2 2687995 UAOKNFZVAFRDTK-UHFFFAOYSA-N 378.453 4.414 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1 4086621 GQBUGSZIGQVVJB-UHFFFAOYSA-N 389.477 4.159 0 40 GIAB O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NC[C@@H]1CCCO1 4060679 FAPFEZKKWHDQMV-SFHVURJKSA-N 398.503 4.216 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3cccs3)s2)cc1OC 4347009 XKKDWYZFAJZBNJ-UHFFFAOYSA-N 388.514 4.170 0 40 GIAB COc1ccc2sc(N(CCCN(C)C)C(=O)C3CCCCC3)nc2c1 4359796 BXNSJEPSHIZDAY-UHFFFAOYSA-N 375.538 4.170 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 4496303 FQYMNWQRBXNVED-UHFFFAOYSA-N 399.443 4.421 0 40 GIAB COc1ccccc1NC(=O)Cc1csc(SCC(=O)c2ccccc2)n1 12444151 COYPCJBJILFQAC-UHFFFAOYSA-N 398.509 4.308 0 40 GIAB COc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cccs2)OCCO3)cc1 13957421 QITUPEDRZBTRCW-UHFFFAOYSA-N 395.436 4.011 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)Nc2cccc3ncccc23)no1 40050038 IJBJQFJROUTKGX-UHFFFAOYSA-N 376.441 4.471 0 40 GIAB Cc1ccccc1CN1CCC(NC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)CC1 45438892 UDOJDANEBBAALC-HKUYNNGSSA-N 397.485 4.380 0 40 GIAB CC[n+]1cn(C[C@@H](O)COc2ccc3ccccc3c2)c2cc(C)c(C)cc21 781053 ZBTHHBSTUIPYPC-OAQYLSRUSA-N 375.492 4.159 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)[P@](=O)(O)c1ccccc1)OCc1ccccc1 1643458 CCFLCVNTJITMRL-OAQYLSRUSA-N 395.395 4.078 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)SCCO)cc1OC 2708552 QQTRKGSTKBBZKT-LJQANCHMSA-N 380.893 4.397 0 40 GIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 3527876 LFZCZWAZAQZQAH-JTQLQIEISA-N 392.383 4.174 0 40 GIAB Cc1nnc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)o1 4244376 LHDOAURXXOSXOW-UHFFFAOYSA-N 381.436 4.116 0 40 GIAB CC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)Nc3ccccc3OC)cc2C1 4801176 NTHQJSNNBWLOTD-KGLIPLIRSA-N 387.501 4.456 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)c1 20746061 RRLFLUFUSUOIIW-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(OCCC(C)C)cc3)CC2=O)cc1 6325892 DTJDLXBMMXODEM-QGZVFWFLSA-N 396.487 4.112 0 40 GIAB COC(=O)c1ccc(-c2n(O)c(-c3ccccc3)c(-c3ccccc3)[n+]2[O-])cc1 6453199 RAXRJZSWFCHVCZ-UHFFFAOYSA-N 386.407 4.146 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC)cc1OCC 6656681 MXCCNPOASMXCNY-GOSISDBHSA-N 388.489 4.252 0 40 GIAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 6925043 JEKYBNHMSILYQO-WNOPAQSVSA-N 395.499 4.218 0 40 GIAB O=C(Cc1ccc2ccccc2c1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 32760563 XHJDWBRKZIALNB-OAQYLSRUSA-N 388.515 4.106 0 40 GIAB CCn1c(SCCOc2ccc(OC)cc2)nnc1-c1cccc(OC)c1 10410214 PXBUBKMNCDCVSQ-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C 8329144 SQOFRLYICGFHOO-CYBMUJFWSA-N 377.469 4.087 0 40 GIAB COc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(OC)c1OC 8361679 VLXRFBVUCMBNHJ-UHFFFAOYSA-N 385.504 4.259 0 40 GIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 8570747 WEVBHECWOCJSKF-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB Clc1ccc(OCCCSc2nnc(NC[C@@H]3CCCO3)s2)cc1 21737932 WVNOMWKWMDVIOK-AWEZNQCLSA-N 385.942 4.344 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1 33005301 JTSALYUHQUKCNB-CQSZACIVSA-N 377.893 4.484 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 25613766 JFICHOWCECEJMB-KRWDZBQOSA-N 394.496 4.321 0 40 GIAB Cc1ccccc1OCCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 28000413 QVHSCGOCXCKRSL-UHFFFAOYSA-N 377.488 4.437 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(C)c3)c3ccccc32)cc1 1320490 YISFQFZSWSFQNP-VWLOTQADSA-N 385.463 4.311 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)CCn1cnc2ccccc21 12515679 VKJYKSIYFPYULW-UHFFFAOYSA-N 376.504 4.075 0 40 GIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1 1445210 GMASWJQFOKSQIY-UHFFFAOYSA-N 384.457 4.180 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(Cl)c(Cl)c1 1402167 NTNPJVWWBXJRSH-HNNXBMFYSA-N 381.284 4.113 0 40 GIAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1ccc(F)c(Cl)c1 55745981 WXENHJRCRQYDGW-GHMZBOCLSA-N 383.250 4.128 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)Cc1cc(Cl)cc2c1OCOC2 25357440 URVMWAYVCORPDC-UHFFFAOYSA-N 377.868 4.246 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1OCC 20048865 UCRQYBDNQQYDHD-SFHVURJKSA-N 375.440 4.097 0 40 GIAB Cc1nc(SCC(=O)Nc2nnc(C)o2)c2cc(-c3ccccc3)sc2n1 58306368 WLLJWCMNGHTZEA-UHFFFAOYSA-N 397.485 4.089 0 40 GIAB COc1ccc([C@@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2373676 SZJVTTYBADAAQV-KDYSTLNUSA-N 391.448 4.418 0 40 GIAB c1ccc(-c2cc3c(N4CCN(c5nccs5)CC4)ncnc3s2)cc1 12804350 WZPNVYWWPILWJK-UHFFFAOYSA-N 379.514 4.141 0 40 GIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 12809647 UTZIEHVIQYCYPS-OAQYLSRUSA-N 384.863 4.113 0 40 GIAB Cc1ccccc1CN(Cc1ccccc1C)S(=O)(=O)c1c(C)noc1C 13002994 UNVLQZUOCGTKBX-UHFFFAOYSA-N 384.501 4.299 0 40 GIAB CC[C@H](CO)NCc1cc(Br)ccc1OCc1ccc(F)cc1 8327056 VQIZUNSTFSWHDE-QGZVFWFLSA-N 382.273 4.028 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2nc(-c4ccccc4Cl)nc32)cc1 5191156 ZJUOIHLYZNNLIH-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB Cc1csc([C@@H]2CCCCN2[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)n1 69581033 ABPZQFVMOYCLKL-HOCLYGCPSA-N 395.536 4.251 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccc2ccccc2c1 6478218 IZYUVMSUPDMLEC-UHFFFAOYSA-N 383.831 4.362 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(C(F)(F)F)c1 5403899 ZXUXOAFONIHHAP-UHFFFAOYSA-N 380.391 4.173 0 40 GIAB Cc1nc(NC(=O)c2cccc3ccccc23)ccc1I 408623311 SRNKYLRPRWZAMN-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB CC(=O)c1sc(NC(=O)c2cc(=O)[nH]c3ccccc23)nc1-c1ccccc1 14658216 DCHSTLLYTLFPKP-UHFFFAOYSA-N 389.436 4.107 0 40 GIAB CSc1nc(SCCCN(C)C)c2sc3c(c2n1)COC(C)(C)C3 6719800 MZWVMQJNNLOYCP-UHFFFAOYSA-N 383.608 4.308 0 40 GIAB Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccco1)C2 4912042 MDYGFAXAHDVSDF-OAHLLOKOSA-N 379.412 4.065 0 40 GIAB Cc1ccc(F)c(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1 67293405 PONVIGQIQCWHHU-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB O=C(CSc1nc(=O)n(-c2ccc(Cl)cc2)c2c1CCC2)c1ccccc1 15840461 BZSQNQNSUOVFHL-UHFFFAOYSA-N 396.899 4.350 0 40 GIAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409189707 RSIUXXPUVCJPEU-OQLLNIDSSA-N 377.227 4.095 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)cc1 9256844 JURJCIBJAGHFSY-ZDUSSCGKSA-N 385.468 4.046 0 40 GIAB Cc1sc2ncn(C[C@@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1 9375896 ZHECHCGFNDNPMK-MRXNPFEDSA-N 390.464 4.273 0 40 GIAB COc1ccc(CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc1OC 9482825 MLFIGVNQUWUHBK-UHFFFAOYSA-N 393.468 4.034 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 19841769 ZABXKTGGHOTGBI-QDSKXPNFSA-N 386.539 4.175 0 40 GIAB COc1cccc(CN(C)C(=O)CCOc2ccc(C(C)(C)C)cc2)c1OC 9516338 VGXGSQZZFKJACX-UHFFFAOYSA-N 385.504 4.429 0 40 GIAB Cc1cc(OC(=O)Cn2cnc3sccc3c2=O)c(C(C)C)cc1Cl 21335357 QHWSDUXOHXSRNV-UHFFFAOYSA-N 376.865 4.149 0 40 GIAB Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1ccc(-c2nc3ccccc3s2)o1 72297319 WDKVOSVOVVSPRB-LBPRGKRZSA-N 394.500 4.268 0 40 GIAB O=S(=O)(Cc1ccc(Br)cc1F)NC1(c2ccccc2)CCC1 72232410 AGPYVYLYVFTVJY-UHFFFAOYSA-N 398.297 4.087 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2cccc(OC(F)F)c2)S1 95475298 MDIJSFUBFYHLGB-HNNXBMFYSA-N 395.431 4.428 0 40 GIAB Cc1ccccc1C(C)(C)C(=O)NCC1(N[C@H](C)c2ccccc2)CCOCC1 95959167 CFZWIRIKVNQTAX-HXUWFJFHSA-N 394.559 4.289 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3ccco3)n2)cc1 95954172 RRAZAORDVKCDMX-QGZVFWFLSA-N 395.484 4.345 0 40 GIAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@H]1CCCN(CC(F)(F)F)C1 89562812 FZAPAOHKIBZZQL-HNNXBMFYSA-N 397.466 4.009 0 40 GIAB CC(C)n1[nH]c(=O)c2c1N=C(O)CS[C@H]2c1ccc(Br)s1 79476300 ZMRQBTLKFXFKEO-NSHDSACASA-N 388.312 4.006 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCSc2ccc(C)cc2)cc1OC 20045679 YBWBWFHSZCPGDI-OAHLLOKOSA-N 391.558 4.401 0 40 GIAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccccc1F 408820776 YOEFVYVFTNVDPH-WQRHYEAKSA-N 387.432 4.470 0 40 GIAB CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 217480539 UNNDBXORVSFYOL-GJZGRUSLSA-N 390.505 4.025 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cc(C)ccc1OC 38501022 ZHNRRDSSINXWSI-UHFFFAOYSA-N 383.423 4.370 0 40 GIAB Cc1nc(NCCCN(C)c2ccccc2)cc(-c2ccc3c(c2)ncn3C)n1 72373336 QLZHRMGMSUIOQB-UHFFFAOYSA-N 386.503 4.277 0 40 GIAB Cc1cc2cc(NC(=O)N3CC[C@]4(CC(=O)c5ccccc5O4)C3)ccc2[nH]1 572737634 WTDVYCUPNTWFLX-QFIPXVFZSA-N 375.428 4.118 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223128722 UQAWZTKRXWYTQW-ROUUACIJSA-N 384.495 4.009 0 40 GIAB Cc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3Cl)nc2c1 45887562 UPBGJPLOCQHPDW-LBPRGKRZSA-N 384.819 4.203 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 223598618 ODVIVLAVQSWXRH-JOCHJYFZSA-N 392.499 4.488 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)COc1ccc(Br)cc1 223780611 NGSADEDWBXBUGG-UHFFFAOYSA-N 392.293 4.147 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@H]2C1 136535144 WYZOAZDOIDZXAT-RTWAWAEBSA-N 388.467 4.401 0 40 GIAB O=C(NCc1ccccc1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 40138933 UCOLWYJWPHQZCU-NRFANRHFSA-N 388.446 4.416 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223134238 KMKMFYFIYNSDQQ-GOSISDBHSA-N 393.314 4.089 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1C 224302867 CDUNROUZDPMGKF-IBGZPJMESA-N 398.522 4.175 0 40 GIAB Cc1cccc2c1ccn2CCC(=O)Nc1nnc(Cc2ccccc2)s1 40266802 WNWMTWOORNRHNI-UHFFFAOYSA-N 376.485 4.421 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224677193 WXJNDVKBSGKKSQ-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB Cn1ccc2c(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cccc21 95476860 BJQVWGXZTUOIBY-UHFFFAOYSA-N 385.508 4.448 0 40 GIAB O=C(c1cscn1)N1C[C@@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]2C1 96245489 OYHPIJOLBLGACP-OYRHEFFESA-N 389.524 4.014 0 40 GIAB O=C(Nc1cc(Br)ccc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1=O 585114287 DJGCUJJTKWFUQN-DOMZBBRYSA-N 399.716 4.222 0 40 GIAB C[C@H](CNC(=O)c1c[nH]c2ccc(Oc3ccccc3)cc2c1=O)c1ccncc1 683261221 ICSSSMHPWCHLMX-MRXNPFEDSA-N 399.450 4.249 0 40 GIAB COc1ccc2c(c1)OC(C)(C)CN(C(=O)C[C@]13CCCC[C@@H]1C3(F)F)C2 616386945 AVEJNZWFFSJQTR-FXAWDEMLSA-N 379.447 4.410 0 40 GIAB COc1cccc(Sc2ccc(NC(=O)c3cc4n(n3)CCCC4)nc2)c1 652769147 ZYWGAMQVWJWYPF-UHFFFAOYSA-N 380.473 4.027 0 40 GIAB NC(=O)c1ccccc1Oc1ccc(NC(=O)NCc2ccc(Cl)o2)cc1 674057928 OAIBBUNMGXPTMV-UHFFFAOYSA-N 385.807 4.146 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 585183194 JUDBMDJYZPXMTN-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB Cc1ccccc1[C@H]1CN(Cc2ccc(-c3ccccc3)s2)[C@H](CO)[C@@H]1O 585294401 DVZMISRHTZBMNT-MQSCRBSSSA-N 379.525 4.045 0 40 GIAB CCOC(=O)CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 95093210 RNUXLDMSEJOLQZ-LEWJYISDSA-N 399.487 4.262 0 40 GIAB in-vitro Cn1cnc(-c2ccc(F)cc2)c1NC(=O)CSc1ccc2c(c1)CCC2 95393300 MRFOZZGWLJMAFW-UHFFFAOYSA-N 381.476 4.446 0 40 GIAB S=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2Cl)CC1 5894183 BFWNCKVMDZZFMX-UHFFFAOYSA-N 389.996 4.305 0 40 GIAB Cn1ccc([C@H]2CCCCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)n1 12119541 RTYQOYUIFRZLAD-GOSISDBHSA-N 384.867 4.486 0 40 GIAB CC(C)(C)c1ccc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 13071150 OWIWQNMSCOCHJE-DEOSSOPVSA-N 376.500 4.440 0 40 GIAB CC1(C)Cc2nc3sc4c(=O)n(Cc5ccc(F)cc5)cnc4c3cc2CO1 13283146 PETRPOZXJGALLV-UHFFFAOYSA-N 395.459 4.045 0 40 GIAB COc1ccccc1Cn1ccnc1SCC(=O)Nc1cc(C)ccc1C 15825588 OXYOSSCCZHYGMQ-UHFFFAOYSA-N 381.501 4.288 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)no2)cc1 15859714 AXGZBSLANRJIRZ-NRFANRHFSA-N 375.472 4.217 0 40 GIAB O=C(Cc1ccccc1)NC1CCN(c2nc(-c3ccccc3)cs2)CC1 19370436 YOCLZELIDIJUAZ-UHFFFAOYSA-N 377.513 4.138 0 40 GIAB COc1ccc([C@@H](NC(=O)[C@@H](C)n2ccnc2C(C)C)c2ccccc2)cc1 19454315 MHLXAUJMUDUQIU-UTKZUKDTSA-N 377.488 4.482 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccccc2-c2ccc(C)cc2)(C(N)=O)C1 19501235 RZFOHTYNVVHVHW-XMMPIXPASA-N 378.516 4.099 0 40 GIAB COc1ccccc1C(=O)N1CCCCC[C@H]2N[C@H](Cc3ccccc3)C[C@@H]21 19712943 HTJCTTZKRYPRQE-FCEUIQTBSA-N 378.516 4.053 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc2c(c1)ncn2C1CC1 19714342 APRNWMFTQUOJLY-UHFFFAOYSA-N 375.407 4.007 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2Cl)cc1 226354885 ZOVBHBOWDGPUHU-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1cc(C)cc(NC(=O)Cc2cc(O)nc(SCc3ccccc3F)n2)c1 23243182 ASKVPMRSWPSPNE-UHFFFAOYSA-N 397.475 4.412 0 40 GIAB Cc1cc([C@@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)no1 31157381 PLGHLSUQQVDUFR-FQEVSTJZSA-N 381.432 4.144 0 40 GIAB COc1cccc([C@H](CNC(=O)CC(C)C)c2c[nH]c3ccccc23)c1OC 36185259 MKFXZVNXSYPOHN-IBGZPJMESA-N 380.488 4.479 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)Cc4ccccc4)CC3)nc12 4585368 KGEOQKZVDYASAN-UHFFFAOYSA-N 385.920 4.149 0 40 GIAB O=C1[C@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12 6918710 RQSVUULCCXOFTR-FQEVSTJZSA-N 398.491 4.216 0 40 GIAB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 8369902 GIJVTINGUQKYJF-GOSISDBHSA-N 385.920 4.388 0 40 GIAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCCC1)c1ccc2c(c1)OCO2 10330601 AMNPDTJVYOSQBS-NRFANRHFSA-N 388.467 4.135 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cc2cc(-c3ccc(Cl)cc3)on2)cc1 11027343 DGYQIPPPTRGIQW-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB Cc1nc2ccc(NC(=O)Nc3ccccc3F)cc2c(=O)n1-c1ccccc1 22497471 ZJTQMVOMVAGZAN-UHFFFAOYSA-N 388.402 4.477 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N[C@@H]1CCCC[C@@H]1C(F)(F)F 22763295 DMNSGHXPRWOPSI-WDEREUQCSA-N 393.331 4.292 0 40 GIAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl 40069803 FKXWVXPYWNPQME-KOLCDFICSA-N 381.234 4.140 0 40 GIAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 40073324 SPWUKVKXMLIGNR-SFHVURJKSA-N 391.298 4.257 0 40 GIAB O=C(/C=C/c1cscn1)OCc1c(Cl)nc(Cl)n1-c1ccccc1 50335328 HUULEFNOJTXMNO-VOTSOKGWSA-N 380.256 4.392 0 40 GIAB CCCC(=O)Nc1sc(C(=O)Nc2cc(C)ccc2C)c(C)c1C(=O)OC 871494 RQIBICIQVGLKIK-UHFFFAOYSA-N 388.489 4.451 0 40 GIAB O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 918426 DLEQGZDICWWBNO-IUODEOHRSA-N 382.386 4.199 0 40 GIAB CC(=O)Oc1cc(C)c2c(c1)O[C@]1(C[C@H]2c2ccccc2)CC(C)(C)NC(=O)N1 1441343 CPICVDHGSFJJEY-FDDCHVKYSA-N 394.471 4.013 0 40 GIAB CCCCCCOc1ccc(/C=C/C(=O)Nc2nnc(C)s2)cc1OC 1769303 VLINNLJHOFGHSX-PKNBQFBNSA-N 375.494 4.466 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1Cl 1960697 UJPMKNKBHMENLN-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB O=C(O)[C@@H](c1ccc2ccccc2c1)N1CCN(c2ccc(Cl)cc2)CC1 2527388 BOEKPKYQMHQNEN-OAQYLSRUSA-N 380.875 4.441 0 40 GIAB O=C(Nc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)c1ccco1 2658739 LQHZUMXSAFUINS-UHFFFAOYSA-N 388.379 4.053 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCC1CCCCC1 3486976 SFAYAEHNKIPQDH-UHFFFAOYSA-N 396.516 4.316 0 40 GIAB COc1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 3620132 KAIRNGHTXDQXQL-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)C(=O)c1ccccc1C2=O 3844997 IWWKFGWZXLUTNV-UHFFFAOYSA-N 392.414 4.268 0 40 GIAB biogenic CCCCC1=NN(C(=O)COc2c(C)cc(C)cc2C)[C@@](O)(C(F)(F)F)C1 4163420 ADXFLZVHCLXZJX-SFHVURJKSA-N 386.414 4.020 0 40 GIAB COc1cccc(-n2cnnc2S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1 4843707 LRWDDVXBXJEJOQ-CQSZACIVSA-N 392.484 4.429 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)c1 4928105 NKGLVCRNXFNOEN-UHFFFAOYSA-N 396.428 4.096 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)c(C)c1 5137687 GKRYNOQQVVQENV-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccccc1 5951984 ZYEODADXYRRCBQ-UHFFFAOYSA-N 375.446 4.094 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 6146686 DILSHMNDSWLAEA-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCC(C)CC3)sc2n1 7604214 GKLOFKPJDWOKKH-UHFFFAOYSA-N 390.578 4.276 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccccc2Oc2ccccc2)n1C1CC1 7617256 PEIHFYJPLUULGB-UHFFFAOYSA-N 380.473 4.445 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1 7942844 AJCHMRRSNCDPKX-UHFFFAOYSA-N 386.411 4.076 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 8013724 JFTLMSOFLHTVLK-AWEZNQCLSA-N 385.899 4.178 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 8434702 GGQVGAAINYEDSA-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccccc1 8495522 DESOCUUAPXTARR-UHFFFAOYSA-N 377.440 4.262 0 40 GIAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 8643899 ZLLWHWHZQCSMMJ-RUZDIDTESA-N 398.462 4.312 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1F)c1ccc(F)cc1 8810814 VJMCEBISXHWXBJ-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1cc(Cl)c2c(c1)OCCCO2 8919530 BUTDGPMWAKNBIV-UHFFFAOYSA-N 384.863 4.232 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)c1cc2cc(Br)ccc2o1 9303139 JZFOHJWQHORAEH-UHFFFAOYSA-N 398.216 4.175 0 40 GIAB C[C@H](NC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1ccc(-n2ccnc2)cc1 9596697 OXQWZENEMVGBIJ-KRWDZBQOSA-N 397.482 4.426 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2NC1=O 9953745 LXRQTIZGQKOEFI-LBPRGKRZSA-N 396.468 4.413 0 40 GIAB COc1ccc(-c2c(C)nn3c(NCCCn4ccnc4)c(C)c(C)nc23)cc1 12113364 BIDOSXJGVWSWPU-UHFFFAOYSA-N 390.491 4.029 0 40 GIAB COc1ccccc1[C@@]1(O)CCCN(C(=O)c2ccnc3ccc(Cl)cc23)C1 12290453 NSJPFWBTVXUENW-JOCHJYFZSA-N 396.874 4.021 0 40 GIAB Cc1cc(C(=O)Cn2nc(-c3ccco3)oc2=O)c(C)n1CCC1=CCCCC1 12804716 IDZWGIPCBIDKDU-UHFFFAOYSA-N 395.459 4.288 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccsc1C(=O)O)c1ccc(-c2ccccc2)cc1 12821844 VWUWWSULENDCJN-CYBMUJFWSA-N 387.482 4.153 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccccc4Cl)CC3=O)c2c1 12866476 RYQJWQMNPQIOHJ-INIZCTEOSA-N 395.890 4.159 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(C(F)(F)F)cc1 12871305 NCNPQSUSAPKXHI-AWEZNQCLSA-N 388.393 4.048 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N[C@H](C)c3cccc4ccccc34)CC2=O)c1 12933050 QCXSEDOXJNSNGD-SJLPKXTDSA-N 388.467 4.079 0 40 GIAB Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)cc1 13213797 KUDIKTOHGKACKN-FGZHOGPDSA-N 397.413 4.025 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14006584 DJZUTEJPTRVOGS-KRWDZBQOSA-N 396.487 4.117 0 40 GIAB COc1ccc(N2C(=O)C[C@@]2(C(=O)Nc2ccccc2C)c2cccs2)cc1 15413508 FYNFVKMHANSLCA-QFIPXVFZSA-N 392.480 4.336 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1ncc(Cl)n1C 16210391 YIEWLJXLQCMRKB-UHFFFAOYSA-N 384.194 4.186 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 18241427 NZLYGEXPIQJXGN-OALUTQOASA-N 376.456 4.181 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(Sc3ncc4ccccn34)c2c1C 18901217 GMROFJFTJUPSAL-UHFFFAOYSA-N 384.486 4.284 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@H](Cc1ccsc1)c1nccs1 19119083 YXLBQZAOYCSTHU-SMDDNHRTSA-N 396.488 4.308 0 40 GIAB C[C@@H]1Cc2cc(CC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)ccc2O1 19498073 LGXCMEYFMBHVIO-SJLPKXTDSA-N 383.463 4.009 0 40 GIAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)C1CCCC1 20459946 JJCKQFZIENENDW-UHFFFAOYSA-N 392.908 4.155 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CN[C@@H](C)[C@H](O)c3ccccc3)o2)cc1 22076234 ZIVQDTQJVZJMLV-AOMKIAJQSA-N 379.456 4.335 0 40 GIAB Cc1cc(C)c(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)c(C)c1 22390906 JQAVZPFCQABYKC-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB COc1ccc(-c2csc3c(=O)n(Cc4cccc(C)c4)cnc23)cc1OC 23126657 BEFQCQQBBCVUQE-UHFFFAOYSA-N 392.480 4.499 0 40 GIAB CC(C)CC[C@@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 24463339 JGGKYEZIIWQRRM-OAHLLOKOSA-N 394.562 4.032 0 40 GIAB O=C(CCN1CCN(Cc2csc3ccccc23)CC1)Nc1ccccc1F 24831896 AMCIKJICISYMBJ-UHFFFAOYSA-N 397.519 4.187 0 40 GIAB CNC(=O)Cc1ccc(NC(=O)CCOc2ccccc2-c2ccccc2)cc1 25111892 BVURJCWWMCIAQE-UHFFFAOYSA-N 388.467 4.050 0 40 GIAB Cc1ccc(OCc2nc(C)c(C(=O)NCCCOCC(C)C)s2)cc1 25344005 APUZLJWPTBHZHE-UHFFFAOYSA-N 376.522 4.131 0 40 GIAB O=C(CSCc1cccc(Cl)c1)NCc1ccccc1CN1CCCC1 30556401 SLNVHZMJMAWMOC-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)c3cnn(Cc4ccccc4)c3)c2C)cc1 31563469 PMXOSPOKAWHATB-GOSISDBHSA-N 399.498 4.225 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)n1 32578802 VYMYICFURCJXCJ-AWEZNQCLSA-N 383.423 4.255 0 40 GIAB O=C(NCc1ccc(-n2cccn2)nc1)c1ccc(CSc2ccccc2)o1 32769229 QFTNFJMFAVMAPW-UHFFFAOYSA-N 390.468 4.083 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 40103899 BSJKTZWZZDJUDQ-UHFFFAOYSA-N 398.459 4.279 0 40 GIAB CCOC(=O)CCc1cc2c(C)cc(=O)oc2cc1OCc1ccc(F)cc1 41435678 QQMXYFMPCMCKSN-UHFFFAOYSA-N 384.403 4.315 0 40 GIAB biogenic Fc1ccc(-c2noc([C@@H]3CCCN3Cc3cnc4ccccc4c3)n2)nc1 49155346 RRVVEXLEWDDAPV-IBGZPJMESA-N 375.407 4.156 0 40 GIAB biogenic,in-vitro COc1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c(C)c1 51315079 CIZKCZPICHKWHD-UHFFFAOYSA-N 392.333 4.429 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C1CCCCC1 57577623 PINQFMHGIFUENF-UHFFFAOYSA-N 386.521 4.279 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)ccc21 64946814 JATSADGQJNMNII-UHFFFAOYSA-N 396.921 4.236 0 40 GIAB CSCC[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 65850425 KEWQOVDABUKQLI-IBGZPJMESA-N 392.528 4.208 0 40 GIAB Ic1cc2ccccc2cc1I 66325912 FFWAIAGCHIYVKA-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB COc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccnc3)CC2)n1 72349122 WOLDWHMLCOASOI-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB COc1cccc(-c2noc([C@H]3CCN(Cc4ccc5ncccc5c4)C3)n2)c1 72369900 KWGDUAWYJQYBAH-IBGZPJMESA-N 386.455 4.283 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1cccc(CCC(F)(F)F)c1)c1cccs1 79057119 URVDMZLUNQUEMD-HNNXBMFYSA-N 384.423 4.449 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)s1)NCCc1nc2c(s1)CCCC2 84445135 JLJYZPBGZPEEGD-UHFFFAOYSA-N 382.938 4.059 0 40 GIAB CC(=O)Nc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 95949305 ZCJJSWOIWXHGOT-UHFFFAOYSA-N 378.432 4.198 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)o1 95958921 SNNNVOUMTWOIGR-UHFFFAOYSA-N 398.465 4.212 0 40 GIAB COc1ccc([C@H]2CC(=O)[C@@H]3C(C)=Nc4ccccc4N[C@H]3C2)c(OC)c1OC 100855761 FNGFKBLYDOQYFO-YMTYPPQLSA-N 394.471 4.362 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c(C)c2c1 101850292 KSDACPVMWHYUGT-NPMXOYFQSA-N 399.487 4.334 0 40 GIAB O=C(CCc1nc(-c2ccccc2Cl)no1)NCc1ccccc1Cl 169890436 YLKAHBZWRMBOGO-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB O=C(Nc1nc(C(=O)Nc2cccc(Br)c2)co1)c1ccsc1 206623803 RVFLEMFFEKDUBE-UHFFFAOYSA-N 392.234 4.003 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1ccc(C)cc1C 219534701 HHYNLUSCCVYFGQ-VQIMIIECSA-N 383.488 4.498 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 222983245 NFBHHTGXPZYHMN-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223021342 LCOSPDDNYOBMHJ-IBGZPJMESA-N 383.488 4.472 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)ccc1OC(C)C 223059059 AHYVILFRAKIEIW-KRWDZBQOSA-N 397.515 4.445 0 40 GIAB COc1cc(C)c([C@@H](C)NS(=O)(=O)Cc2ccccc2F)cc1C(C)C 223323496 ORJXKPVSXYCVKU-OAHLLOKOSA-N 379.497 4.447 0 40 GIAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(C)=O 223543695 RIOLPNLMXOOWFH-JOCHJYFZSA-N 382.504 4.091 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224658227 KNMXNCQHXDELFG-LJQANCHMSA-N 396.531 4.132 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc3c(c1)OCO3)CC(C)(C)O2 225682020 KZKLBPGNVHDHNA-OAHLLOKOSA-N 386.473 4.013 0 40 GIAB Cc1cc([C@H]2CCCCN2C(=O)c2ccc(O)cc2)nc(-c2c(C)noc2C)n1 257286782 PNADYXCGMXMUHT-LJQANCHMSA-N 392.459 4.130 0 40 GIAB O=C(c1ccccc1Br)N1CCC[C@@H](N2CCc3ccccc3C2)C1 408605827 GVSLXJQFBCTSEP-GOSISDBHSA-N 399.332 4.112 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1C 408669428 GWPJBPSXRNCCBQ-QFIXIFRTSA-N 388.467 4.257 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c1 408703143 NSYASNYQXUREGB-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1C 409070283 YPEBBSKMPNOFNC-FYJGNVAPSA-N 389.430 4.326 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccsc2)C1=O)Nc1ccccc1Cl 409239240 OXZYYAINBXOISC-NTUHNPAUSA-N 378.862 4.077 0 40 GIAB CC(C)CCN1CC[C@@](C)(O)[C@@H](NC(=O)c2ccccc2)[C@@H]1c1cccs1 514289930 OHKVBEFQKLEWSO-JAXLGGSGSA-N 386.561 4.091 0 40 GIAB biogenic,in-vitro CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(CC2CCCC2)CC[C@@]1(C)O 514290015 UZPRWGCIQSVXOD-JAXLGGSGSA-N 392.609 4.357 0 40 GIAB biogenic,in-vitro Cc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2ccc(OC3CCCC3)nc2)C1 575618917 XJWFYOWYWPNJEP-GOSISDBHSA-N 390.487 4.148 0 40 GIAB CCc1noc2ncc(C(=O)NCc3ccccc3CN3CCCC[C@H]3C)cc12 617460650 MXFXRFBSZFXJKL-MRXNPFEDSA-N 392.503 4.090 0 40 GIAB CN1C(=O)C[C@@H](c2nc(-c3ccsn3)no2)[C@H]1c1ccc(Cl)c(Cl)c1 651361498 ZBXFLUAGWHGIQA-YMTOWFKASA-N 395.271 4.187 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2N)cc1 2335697 CDQZSDKIDJYSNP-UHFFFAOYSA-N 395.532 4.041 0 40 GIAB CCSc1nc(NC[C@@H](O)CC)c2c3c(sc2n1)CO[C@](C)(CC)C3 2410107 RDCCQTPQMGBGIK-BBATYDOGSA-N 381.567 4.228 0 40 GIAB CCc1sc2nc(SCC(C)=O)n(Cc3ccc(C)cc3)c(=O)c2c1C 2642596 SWIFJDNFDNEQJH-UHFFFAOYSA-N 386.542 4.367 0 40 GIAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(OCc2ccccc2)cc1 3350569 CPNFDEGSGJULHM-UHFFFAOYSA-N 389.451 4.009 0 40 GIAB C[C@@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCc2ccccc21 3390699 SRUFXNTZQQCKOX-MRXNPFEDSA-N 376.456 4.012 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 3468330 DCLDFCWIPKMQBF-UHFFFAOYSA-N 396.491 4.178 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(Cl)cc1F 3506997 SAHXRHHAKDOOGV-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 3597984 HPHVQHLVDGXQLS-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1 4230928 RZSOCRYCAMQPHK-UHFFFAOYSA-N 390.483 4.430 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(F)cc1)OCO3 4849560 CHZSSHZNSKRTCW-UHFFFAOYSA-N 384.432 4.396 0 40 GIAB Cc1sc(NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C(N)=O)c1C 4992946 BLUXRBBGKSFLAF-UHFFFAOYSA-N 394.496 4.338 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccccc1Cl 4999474 GFKIIHPEZKBOSE-GFCCVEGCSA-N 385.876 4.210 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)C2CCCCC2)c1 5259055 PKIQNRRFDDPVCF-UHFFFAOYSA-N 379.435 4.352 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2cccc(C)c2)oc1NC[C@H]1CCCO1 5334500 YEKTXZSRASTANJ-MRXNPFEDSA-N 394.408 4.132 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nncn3C)ccc21 5711393 GSCNUMMKAJIJHM-CYBMUJFWSA-N 379.489 4.062 0 40 GIAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)NCC1CCCCC1 5891620 FJSPZWSCJCXCQY-CYBMUJFWSA-N 378.929 4.098 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c1 6461086 ADRXOJNFKOFZHL-UHFFFAOYSA-N 388.423 4.159 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(Cl)cc3C)sc2c1 6501097 DJZUBYLGBQJNJU-UHFFFAOYSA-N 389.864 4.234 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1-c1nc2ccccc2s1 6662853 ZCQTUJAQZPYUTC-UHFFFAOYSA-N 389.436 4.382 0 40 GIAB O=C(c1ccccc1)c1cn(Cc2ccccc2)c2cc3c(cc2c1=O)OCCO3 6736742 OFUASXKANLRDSE-UHFFFAOYSA-N 397.430 4.052 0 40 GIAB Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)c1 6748169 XRVNTVAGNICXTC-UHFFFAOYSA-N 391.909 4.143 0 40 GIAB COc1cccc(CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)c1 6784487 XMOGIYOWRXXMFT-WYMLVPIESA-N 383.469 4.291 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7401063 SLQFSHGBOXJPCC-DZGCQCFKSA-N 376.378 4.254 0 40 GIAB CCOc1cc2c(cc1CNC(=O)CCc1nc3ccccc3s1)O[C@H](C)C2 8270411 OSJBWNBALLORDF-CQSZACIVSA-N 396.512 4.267 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3ccc(Br)cc3)cc2NC1=O 8959885 AMPARLFJVXXHJI-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB CCCCC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc(OC)cc2)o1 9062279 DSCCTQFNIFQZIR-UHFFFAOYSA-N 394.431 4.126 0 40 GIAB Cc1ccc2nc(CN[C@@H](c3ccc(F)cc3)c3cccs3)cc(=O)n2c1 9517110 YTVKJQUUBKAZJR-NRFANRHFSA-N 379.460 4.083 0 40 GIAB O=c1cc(-c2ccccc2F)oc2ccc(NS(=O)(=O)c3ccccc3)cc12 9572629 FMLGNIFQTMEESY-UHFFFAOYSA-N 395.411 4.400 0 40 GIAB biogenic COc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)nc2c1 10742327 NYAWOVSDHJFQLY-UHFFFAOYSA-N 395.890 4.168 0 40 GIAB COc1ccc2nc(SC[C@H](O)COc3ccc4ccccc4c3)[nH]c2c1 11329417 ZYEZCIFEQZQECH-MRXNPFEDSA-N 380.469 4.257 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)cc2c1C 12187950 UHNOAMLDQRGROK-QGZVFWFLSA-N 391.471 4.437 0 40 GIAB CCN(CC)C(=O)CSc1nc(COc2ccccc2)nc2ccccc12 12481207 RKJSPXZUKNCCTH-UHFFFAOYSA-N 381.501 4.169 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1cccc(F)c1 12753707 ULDYEPMTWWZVPF-INIZCTEOSA-N 378.234 4.385 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCC(C(=O)Nc2ccccc2)CC1 12771689 KTGXJTGZWXKYBN-OAHLLOKOSA-N 385.895 4.018 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccccc1OC 12775948 OYULENBMJOSCFX-GCJKJVERSA-N 395.503 4.117 0 40 GIAB O=C(CCc1nc2ccccc2s1)NC[C@H](c1cccs1)N1CCCC1 12783705 IRXQQGXFWAPIKH-MRXNPFEDSA-N 385.558 4.244 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCc3ccc(Cn4cccn4)cc3)o2)cc1 12898055 XQCPVIGQPCLWIQ-UHFFFAOYSA-N 399.450 4.324 0 40 GIAB CCCCCOc1ccc(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)cc1 13576531 PPFDPLFZDWAXJN-IBGZPJMESA-N 384.501 4.262 0 40 GIAB Cc1ccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@@H](c2ccco2)C4)cc1 13634272 XYHCUNFCUHELLO-HNNXBMFYSA-N 390.468 4.231 0 40 GIAB CCCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(OC)cc1 14000923 CWXZMEQLKGDMDT-GOSISDBHSA-N 377.444 4.144 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1cn(Cc2ccccc2)nn1 14166908 FMXMRPHZSCCJGH-JOCHJYFZSA-N 382.467 4.040 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14397760 ZKBXESPTYQOLFY-QGZVFWFLSA-N 379.504 4.458 0 40 GIAB CC[C@H](CO)N/C=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21 17952106 HYAVFYAWOGUDJM-HLVNSREUSA-N 377.271 4.373 0 40 GIAB COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 18995414 PJUIXFFNLJDZLQ-UHFFFAOYSA-N 399.799 4.008 0 40 GIAB COc1ccc(CN2CCCC[C@@H]2c2n[nH]cc2-c2cc(C)no2)c(OC)c1 19120919 QGYXYODTHHMKBX-GOSISDBHSA-N 382.464 4.118 0 40 GIAB Cc1ccc(C2(CN3CCC(NC(=O)C4CCC(=O)CC4)CC3)CCCC2)cc1 19208507 PHCGOLBEOCDBKN-UHFFFAOYSA-N 396.575 4.147 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccccn2)C1 19591324 LYDZMDLMKFTRTA-AREMUKBSSA-N 399.538 4.320 0 40 GIAB Cc1c(-c2cncn2C[C@H](C)N2CCC(C)CC2)cnn1Cc1ccccc1 19654472 QQYXYNKGEYLQEE-IBGZPJMESA-N 377.536 4.224 0 40 GIAB Nc1n[nH]c2nc([C@H]3CCCCN3CCc3ccccc3)cc(C(F)(F)F)c12 19742906 LTIOMSSKRVTAGG-MRXNPFEDSA-N 389.425 4.329 0 40 GIAB COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C)c1cccc(Br)c1 20030273 CDXDTGMDRDKLKZ-NHAQELONSA-N 390.277 4.357 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411065 OORXPCPVKXXPJL-SOFGYWHQSA-N 379.397 4.387 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Br)cc2Cl)cc1 20490320 YMKXCIUCSYKIDE-LLVKDONJSA-N 398.684 4.367 0 40 GIAB COCOc1cc2c(cc1C=O)[C@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@H]3[C@@H]1CC2 22059652 PGRCGHQMTWFDPC-PAHONEIHSA-N 388.504 4.327 0 40 GIAB in-vitro COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccsc1)N1CCCC1 22766953 WTUMZCIYHAPMHF-MRXNPFEDSA-N 379.913 4.369 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](C)n2cc(C)nc2C)sc2c1CC[C@@H](C)C2 24762325 FSXMNEHSJGMBFW-DGCLKSJQSA-N 389.521 4.063 0 40 GIAB C[C@@H](Nc1nc2ccccc2s1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1 25710597 RQAHPYVCBBXYBV-GFCCVEGCSA-N 380.473 4.084 0 40 GIAB COC(=O)c1cc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)ccc1F 26350544 IZRNEOMJGIFXEO-UHFFFAOYSA-N 392.452 4.219 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n1 29605966 MLZQRNROXYLIGA-UHFFFAOYSA-N 395.890 4.204 0 40 GIAB Cc1cc(=O)c(C(=O)N2CCc3sccc3[C@H]2C)nn1-c1ccccc1Cl 30549760 BFXXXVJUQVSPJU-CYBMUJFWSA-N 399.903 4.015 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(CSC(=S)N3CCCC3)cc2)cc1 32326285 JPCAHZJQCDLEKM-UHFFFAOYSA-N 391.583 4.442 0 40 GIAB Cc1cccc(N2C(=O)/C(=C/c3ccc4c(c3)OCCO4)c3ccccc3C2=O)c1 33628705 MCFDWQLKEQVQLL-KGENOOAVSA-N 397.430 4.494 0 40 GIAB Cc1ccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1 35503893 ZTUYAVBTSOXCMH-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1ccc(-n2cccc2)cc1 38754045 DINQIPGJGRTNDH-UHFFFAOYSA-N 379.366 4.341 0 40 GIAB Cc1cccc(NC(=O)Nc2ccc(NC(=O)Nc3cccc(C)n3)cc2)n1 40545056 CAPSUVMMDHDWSL-UHFFFAOYSA-N 376.420 4.381 0 40 GIAB O=C(CCn1ccc2cc(Br)ccc21)NC1Cc2ccccc2C1 41105495 RPQYHKCDAKOANG-UHFFFAOYSA-N 383.289 4.078 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCN(C/C=C/c2ccccc2)CC1 42384340 HCIHIILZJWHROF-QPJJXVBHSA-N 389.474 4.292 0 40 GIAB O=C(NCc1ccco1)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2 44902907 NZPHWVQAHXXTFX-OAQYLSRUSA-N 392.499 4.391 0 40 GIAB COc1ccc(-c2noc(-c3ccc(=O)n(Cc4ccccc4Cl)c3)n2)cc1 49007401 ZDEIPAUOOKZZAR-UHFFFAOYSA-N 393.830 4.276 0 40 GIAB COc1ccc(CCN2CCOc3nc4c(C)cc(C)cc4cc3C2)cc1OC 57718956 KHVRHHGZFQNBOF-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1ccc(F)c(C(F)(F)F)c1 63910997 VXJODLLLGNMMMP-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1ccc(F)cc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCc1ccco1 67299310 JUIKHMTWCYWVCJ-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 67335116 PDRGRFGWOFLKND-NSHDSACASA-N 391.493 4.299 0 40 GIAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N2CCCC2)sc2ccccc12 72370814 BZGNSOYLYYYLHQ-KRWDZBQOSA-N 384.545 4.471 0 40 GIAB O=C(NCc1cccs1)C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1 77191786 PGZGHPGZTQGOIY-UHFFFAOYSA-N 397.447 4.129 0 40 GIAB CC(C)C(=O)N1CCC[C@H](C(=O)N(CC(F)(F)F)c2cccc(Cl)c2)C1 79015438 DBRVBFBYJRMCIA-ZDUSSCGKSA-N 390.833 4.130 0 40 GIAB CCc1cc(=O)c2cc(NC(=O)N(C)Cc3nc4ccccc4s3)ccc2[nH]1 95466953 BUTLLCYQWPCFMM-UHFFFAOYSA-N 392.484 4.364 0 40 GIAB COc1ccc2c(ccn2CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1 96231884 ATKXJTJVUAKDGP-NRFANRHFSA-N 388.471 4.280 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccnc2)C[C@H](c2cccc(Cl)c2)C1 102676601 NMMIKHNNVREMII-IFXJQAMLSA-N 377.835 4.392 0 40 GIAB O[C@@H](c1ccc(F)cc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 108350259 KRXPNRZRSOAFSM-QFIPXVFZSA-N 381.426 4.372 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)c1cccc(N3CCCC3=O)c1)CC(C)(C)O2 219215081 LAPHTMRBBHLCEB-LJQANCHMSA-N 378.472 4.154 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219329131 NPKHOPFFZVDUDG-GOSISDBHSA-N 383.423 4.000 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223866101 PBPWTORVMCJVPD-WOJBJXKFSA-N 378.501 4.347 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225038158 PVFCBHARKZKSCI-LEWJYISDSA-N 394.559 4.486 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CSCc3ccc(Cl)cc3F)ccc21 225069259 WKLMXLWGASLCIN-UHFFFAOYSA-N 396.896 4.264 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1Cl 225589319 OROVJORBVJNWTO-UHFFFAOYSA-N 377.853 4.122 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccccc2C)c(C)c1 225637678 LTBGFLQJKQOROR-MRXNPFEDSA-N 386.517 4.234 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225669531 QSCVEIHEVOATCW-OAHLLOKOSA-N 399.472 4.018 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225719106 RMEVPRSIXTXQTQ-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB Cc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccccc1 238878653 ORTWOAQFXXWDDN-UHFFFAOYSA-N 379.529 4.217 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2Cl)CC1 248118861 JMFQJXDJZNUZSS-UHFFFAOYSA-N 379.891 4.497 0 40 GIAB COCCC(=O)N[C@@H]1C[C@H](c2ccc(OC(C)C)cc2)O[C@@H]2CCCC[C@@H]12 257269251 MPFDWKAJSVZFJO-DOIPELPJSA-N 375.509 4.015 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(O)ccc1OC21CCN(C(=O)OC(C)(C)C)CC1 257289966 QAYIGJXOYUORNH-BJZITVGISA-N 389.492 4.411 0 40 GIAB Cc1ccc(CN2CC[C@]3(C2)CN(C(=O)c2ccsc2)c2cccnc23)s1 306132722 LQILQEPBYKZMOW-NRFANRHFSA-N 395.553 4.317 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(C)C)C1=O 408600970 HXPHUKIEKHAHTB-NGWPFTMJSA-N 391.489 4.099 0 40 GIAB C[C@@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1 408704558 POLPDLZPQWMLQD-MRXNPFEDSA-N 394.496 4.006 0 40 GIAB CCn1cnc2c(N[C@@H](c3ccccc3)c3ccc4c(c3)CCCO4)ncnc21 501193391 FSTLOLBMTOHERX-FQEVSTJZSA-N 385.471 4.373 0 40 GIAB Cc1ccc(-c2noc([C@H]3CCC(=O)N(C4CC4)[C@@H]3c3ccncc3)n2)s1 519746372 SHWMGFFNANHSAQ-MAUKXSAKSA-N 380.473 4.111 0 40 GIAB Cc1oc2c(c1C(=O)N1CCC[C@@H](c3cc(C(F)(F)F)n[nH]3)C1)CCCC2 585270055 BIJCSTOUKGIIBR-GFCCVEGCSA-N 381.398 4.229 0 40 GIAB O=C(Nc1ccn(CC(F)F)n1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 674003127 YVSYFOHTMULVAK-UHFFFAOYSA-N 393.397 4.253 0 40 GIAB CC(C)Cc1ccc([C@H](C)C(=O)NCc2cn(-c3ccc(F)cc3)nn2)cc1 1889065072 NWMAGKAYSQJPAK-INIZCTEOSA-N 380.467 4.025 0 40 GIAB Cc1nc(CN2CCC[C@]3(CCCN(C(=O)c4sccc4F)C3)C2)cs1 2056224582 WRSXBNXZLQIYDM-IBGZPJMESA-N 393.553 4.171 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccccc1F 797004 DBKLMFUKSXRCTJ-UHFFFAOYSA-N 398.419 4.049 0 40 GIAB O=C1c2ccc(F)cc2C(=O)N1c1ccc(Br)cc1Br 828446 AVYPZMJJLYXEDL-UHFFFAOYSA-N 399.013 4.151 0 40 GIAB CCOC(=O)c1cccc(NC(=O)CSc2cc(C)c3ccccc3n2)c1 876373 MIRADJVRPRVDSV-UHFFFAOYSA-N 380.469 4.451 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCC[C@@H](C)C3)n12 902996 UBXDSAYCPXDFCS-CYBMUJFWSA-N 382.533 4.158 0 40 GIAB COc1ccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 2246533 FEQVYXISDHFXPI-UHFFFAOYSA-N 399.450 4.101 0 40 GIAB CC(=O)Oc1ccc(N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 3065553 WYYNLSPGCRXZHN-UHFFFAOYSA-N 381.453 4.447 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 3290545 DANFEYJSENLQBW-UHFFFAOYSA-N 388.183 4.407 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1C 3439606 PLNVOZVKAVITPD-FQEVSTJZSA-N 382.456 4.209 0 40 GIAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 4019116 HIWOMLWBWRGNCA-PKIAMQTDSA-N 376.865 4.149 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)c1 4077834 CMROIDDZYYKJBH-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCN=C1SCc1ccc(F)cc1 4119949 MSAZPYLMZKZHTI-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB COc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(C)cc3)cs2)cc1 4676461 ASEMNGLXIGLOIS-UHFFFAOYSA-N 382.441 4.243 0 40 GIAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl 4735641 HLYZNGZNJHGZSU-IBGZPJMESA-N 397.862 4.168 0 40 GIAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccccc1 4823494 GVXKRCUFBQIJCR-OAHLLOKOSA-N 385.423 4.414 0 40 GIAB Cc1ccc([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 5204881 RHTRRMQEVRWIJI-MRXNPFEDSA-N 398.256 4.089 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cncc(Br)c1 5520032 UKROPGMHLDLHCP-UHOFOFEASA-N 398.297 4.005 0 40 GIAB CCCOc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 6465858 NDVNUCFDXTUEQC-AWEZNQCLSA-N 396.443 4.029 0 40 GIAB CCOCCCN[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 6536930 ZBTIVTPZMLROGN-LJQANCHMSA-N 376.884 4.045 0 40 GIAB O=C(OCCOc1ccccc1Cl)C(O)(c1ccccc1)c1ccccc1 6558401 QXTVXMPZNRUHCY-UHFFFAOYSA-N 382.843 4.198 0 40 GIAB COc1ccc(CCNC(=O)c2sc(-c3ccc(OC)cc3)nc2C)cc1 6760093 NZUBMMOUBXCSGX-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB CCCCn1nnnc1CSc1nnc(-c2cccs2)n1-c1ccccc1 6830463 GPJOLFXGFUHEDS-UHFFFAOYSA-N 397.533 4.075 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1)Nc1ccc(Br)c(Cl)c1 6863202 QXKQTDQKYZVYLS-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C 6881948 GKYHJRJOULARTJ-CHWSQXEVSA-N 378.929 4.017 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)O)o1 7603637 XSFQKINSMKANME-YVLHZVERSA-N 386.404 4.314 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4)c(=O)c23)s1 7671906 JFLAISXQJWZGTL-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(NS(=O)(=O)c2ccccc2)c1 8033661 MGJXSTMOAZXSTL-UHFFFAOYSA-N 392.480 4.228 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2=O)cc1 8293261 NSSFEARJMOGOOI-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB COc1ccc(OC)c([C@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1 8830134 UBLWBMSYIDUOOE-IYZRDUGGSA-N 384.545 4.323 0 40 GIAB COc1cccc(-c2nn(CCc3ccccc3)c(=O)c3nc(C)sc23)c1 8955946 RZVNAUMEPZOOSX-UHFFFAOYSA-N 377.469 4.080 0 40 GIAB CC[C@@H](NC(=O)CN1CCc2sccc2C1)c1ccc(Br)cc1 10106878 VLJOKVOHDXRQOK-MRXNPFEDSA-N 393.350 4.136 0 40 GIAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3c(Cl)cccc3Cl)oc(C)c12 10611804 RHENKFLPQKKTPG-UHFFFAOYSA-N 398.271 4.171 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5cc4N)C3)ccc2n1C 12088009 YCQVMJUEHCEKKU-GOSISDBHSA-N 399.498 4.032 0 40 GIAB CCc1nc2cc(NC(=O)CCCc3nc4cc(F)ccc4[nH]3)ccc2n1C 12147371 MKBRBBICEKNEDQ-UHFFFAOYSA-N 379.439 4.113 0 40 GIAB COc1ccc(C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)cc1 12296928 PLVDUXZKWZNPNB-UHFFFAOYSA-N 385.261 4.138 0 40 GIAB biogenic COc1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)c(OC)c1 12324604 GZOJDUMOFVYFGT-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)Cc4ccccc4)c3)cn2n1 12441242 ZIROMXPDGYXPEG-UHFFFAOYSA-N 392.846 4.240 0 40 GIAB O=C(Cc1csc(SCC(=O)c2ccccc2)n1)NCC1CCCCC1 12444171 FQHVOZQHORKLBI-UHFFFAOYSA-N 388.558 4.357 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n(C[C@H]2CCCO2)c1C 12544700 CAARSUBNGWNXPM-PKOBYXMFSA-N 391.581 4.166 0 40 GIAB O=C(NC1=NCCS1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 12569457 JBRVUHHSKKRPEX-UHFFFAOYSA-N 396.903 4.084 0 40 GIAB Cc1ccccc1-c1noc(C[S@](=O)Cc2ccc(Br)cc2)n1 12861631 UQGAHVFVIHPDTA-QHCPKHFHSA-N 391.290 4.256 0 40 GIAB O=C(COc1ccc(C(=O)O)cc1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 12916927 GUOYZSBGHTZWFX-NRFANRHFSA-N 395.842 4.323 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C 12975752 SOOVKITXKIHHQX-CRAIPNDOSA-N 396.487 4.014 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccccc1Br)O[C@@H](C)C2 12979900 AVMHYSLJWWSDDW-LBPRGKRZSA-N 390.277 4.101 0 40 GIAB Brc1cccc(-c2nc(CSc3nnnn3C3CC3)cs2)c1 12997921 BBNZWPTXYDPRAQ-UHFFFAOYSA-N 394.323 4.186 0 40 GIAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cc(Cl)ccc2Cl)C1=O 13021774 ZIUDMNRWMPNDNR-NSHDSACASA-N 379.243 4.136 0 40 GIAB Cc1cccc(Oc2ccccc2NS(=O)(=O)c2cc(C(=O)O)cs2)c1 13300808 YVFZQDPKUKYBFD-UHFFFAOYSA-N 389.454 4.348 0 40 GIAB COc1ccc(CSCC(=O)NCCSCc2ccccc2F)cc1 13676029 NKJSLHCPTPNQDA-UHFFFAOYSA-N 379.522 4.117 0 40 GIAB COc1ccc(C2=N/C(=C\c3csc(-c4ccc(OC)cc4)n3)C(=O)O2)cc1 14185086 VEJHXTWFVWPCEZ-WQRHYEAKSA-N 392.436 4.172 0 40 GIAB O=C(CCn1nnc(-c2ccc(Cl)cc2)n1)Nc1cc(Cl)ccc1Cl 15544292 DNCKTGHUHPZQSF-UHFFFAOYSA-N 396.665 4.329 0 40 GIAB Cc1ccc(CN(CCc2ccccc2)CC(=O)NCc2cccs2)s1 16397189 NWNUVVSULZQOPF-UHFFFAOYSA-N 384.570 4.479 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2cccs2)oc1NCc1cccnc1 16806538 CUXBFKSKTTYZKO-UHFFFAOYSA-N 393.405 4.302 0 40 GIAB CC(=O)N1CCC[C@@H](c2cc(Oc3cccc(F)c3)nc(-c3ccncc3)n2)C1 19017017 YJSKPOZYRSVAMC-QGZVFWFLSA-N 392.434 4.196 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2cc(C)no2)cc1 19209676 AOGQXVWXDSBOCP-HXUWFJFHSA-N 390.487 4.353 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)NC)C1 19501221 DZWBOFYVVFNQEY-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB Cc1ccc2c(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)n[nH]c2n1 19718293 LGDNTYXOWNHRIL-UHFFFAOYSA-N 380.411 4.129 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1OC 20047891 RLEVKOAETVLJHT-JOCHJYFZSA-N 397.496 4.080 0 40 GIAB Cc1nc(COc2ccccc2C(=O)N[C@@H](C)c2cc3ccccc3o2)no1 21449023 FLLFKZGZLPKIOY-ZDUSSCGKSA-N 377.400 4.194 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 22250815 QMSCEHGPHVNDGF-UHFFFAOYSA-N 392.421 4.375 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1 22876735 MRKOFUKGTKWGET-YADHBBJMSA-N 381.472 4.230 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1ccnn1Cc1ccc(Cl)cc1 22966974 BCCSXHPACMGOHW-UHFFFAOYSA-N 398.875 4.483 0 40 GIAB O=C(Cc1cc(-c2cc3ccccc3o2)on1)NCCc1c[nH]c2ccccc12 23127308 KMDYAHBOYDRUFU-UHFFFAOYSA-N 385.423 4.471 0 40 GIAB CCOC(=O)N1CCC[C@H](C(=O)Nc2cccc(/C=C/c3ccccn3)c2)C1 24839222 ZSKJKWQBNBPAQV-DXRVJIQQSA-N 379.460 4.059 0 40 GIAB COC(=O)C1(NC(=O)c2cc(-c3ccco3)nc3ccccc23)CCCCC1 25168767 AYSJIVGRYHQJEK-UHFFFAOYSA-N 378.428 4.101 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 25373477 IBYOLBURXRUFPV-SDNWHVSQSA-N 390.527 4.418 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1 27416787 LTQQVEKDKUOCDC-MRXNPFEDSA-N 377.341 4.097 0 40 GIAB Cc1ccc(C(=O)CSc2nc(=O)n(Cc3ccccc3)c3c2CCC3)cc1 28286792 RMRIYXJOLVORMH-UHFFFAOYSA-N 390.508 4.064 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)[C@H](C)Oc3ccccc3F)no2)cc1 32623649 QCVSXAIAGPJJOT-ZDUSSCGKSA-N 385.395 4.071 0 40 GIAB O=C(c1ccccc1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 33038142 ZVZPXNBMKNLAKR-UHFFFAOYSA-N 383.451 4.329 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(OC)cc3)C2=O)cc1 33921341 SFQOLCTVEZEQHJ-PDGQHHTCSA-N 384.457 4.200 0 40 GIAB CCCCn1c(=O)c2sccc2n2c(SCc3cccc(F)c3)nnc12 35529099 SVPPZLCDQWPNPR-UHFFFAOYSA-N 388.493 4.337 0 40 GIAB O=C(CSc1nc(-c2cccnc2)no1)Nc1cc(Cl)cc(Cl)c1 35682801 QEXCQLNXHHJSPT-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB COc1ccc(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1 40023556 TWKOQVNROVSQPA-UHFFFAOYSA-N 379.485 4.489 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)N(C4CC4)[C@@H](C)C4CC4)cc(C)nc32)cc1 47448995 XKNHWAFEAHXOBI-KRWDZBQOSA-N 388.515 4.500 0 40 GIAB Cc1cc(C)nc(Nc2nc(CC(=O)Nc3nc4ccccc4s3)cs2)n1 49029500 YRIKCPIBMMSXFQ-UHFFFAOYSA-N 396.501 4.084 0 40 GIAB CC(C)N(C[C@@H]1CCCN(C(=O)Nc2nccs2)C1)C(=O)OC(C)(C)C 52797671 RWFQJVLDQFDCRF-CQSZACIVSA-N 382.530 4.033 0 40 GIAB COc1ccc(CN(Cc2cccc3ncccc23)C[C@H]2CCCO2)cc1OC 57811190 XCTXSYHOHQJMPH-HXUWFJFHSA-N 392.499 4.433 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1 59294185 JDMLZFZCTQULQX-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 59959042 VJUZKYDXUMZELA-ZHZULCJRSA-N 387.366 4.389 0 40 GIAB O=C(CCc1ccccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 61240017 RGJZJNXTKKQRDT-UHFFFAOYSA-N 393.874 4.236 0 40 GIAB Cc1cc(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(C(C)C)cc2)CC(=O)N3)no1 61719570 WDPDNMWEJHZKCB-OAHLLOKOSA-N 379.416 4.069 0 40 GIAB Fc1cc(Br)ccc1-c1nnc2sc(-c3ccsc3)nn12 61720821 LSCZOCIOJLCUNI-UHFFFAOYSA-N 381.255 4.483 0 40 GIAB CC(C)n1nc(O)c2c1N=C(O)CS[C@H]2c1c[nH]nc1-c1ccc(F)cc1 79494576 RUJIZPFWOOMVQC-INIZCTEOSA-N 387.440 4.123 0 40 GIAB O=C(/C=C/c1cccs1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607530 FZAVFZXYSPGMAA-GQCTYLIASA-N 382.407 4.245 0 40 GIAB CC(=O)c1sc(NC(=O)c2cccc(C3OCCO3)c2)nc1-c1ccccc1 95978259 BJHYROALCRKCCV-UHFFFAOYSA-N 394.452 4.310 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1 98212262 CNQBRPYRQAXESN-IBGZPJMESA-N 377.444 4.042 0 40 GIAB CC1=C(C(=O)O[C@H]2CC[C@H](C)[C@H](C)C2)[C@H](c2ccc(Cl)cc2)NC(=O)N1 101112992 SHEGXKQQQJYNOU-GWLLULGVSA-N 376.884 4.336 0 40 GIAB O=C(NCCC1=CCCCC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 107350116 BMRIHKJHXCINOS-FKBYEOEOSA-N 380.532 4.467 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223116286 LSZBRPKWDMTWML-RBUKOAKNSA-N 398.522 4.399 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2c(C)cc(OC)cc2C)cc1 223670180 PDQNPYIQNXGECH-HXUWFJFHSA-N 391.533 4.386 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N(C)c3ccccc3)c2)cc1 224262509 ZZQQJKIHHNSWNV-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 224515385 BMZDQAAJBIVTET-QHCPKHFHSA-N 380.532 4.319 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)c1 224955597 SRRHNWBRDNRVNA-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1ccccc1CNC(=S)Nc1nc(C)cc(Nc2ccc(F)cc2)n1 225204753 QNYXUDBHWFDYRL-UHFFFAOYSA-N 397.479 4.163 0 40 GIAB Cc1cccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)c1Cl 225226353 IXKFIVQLCWSYKI-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(F)cc2C)c2ccccc2O1 225591598 UMGFUQWVZCEUOH-KRWDZBQOSA-N 377.481 4.495 0 40 GIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 225617105 MPGVFYLTRUTDSP-JTQLQIEISA-N 390.288 4.050 0 40 GIAB Cc1noc(C)c1-c1ccc([C@H]2CCCN2C(=O)Cc2ccccc2F)nc1 257257639 KQMMFTWKSAPNCZ-HXUWFJFHSA-N 379.435 4.399 0 40 GIAB CCN(c1ccccc1)[C@H]1COC2(CCN(C(=O)c3cc(C(C)C)no3)CC2)C1 257313733 UTWUIADTURZEKW-LJQANCHMSA-N 397.519 4.088 0 40 GIAB Fc1ccc(CN2CC[C@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)cc1 306125955 DGYFWGMDZSOSQI-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1csc3ccc(Cl)cc13)CCO2 306139101 SPIDTRYOCVOXPE-VQTJNVASSA-N 392.952 4.204 0 40 GIAB CC(C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703967 HOXAMVYWJJYMDA-HXUWFJFHSA-N 388.920 4.252 0 40 GIAB C[C@H](CNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 408707931 MRIDIMUDIMYUOE-UKRRQHHQSA-N 391.298 4.266 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408998568 MFLSJRSBHMUMTP-COPCDDAFSA-N 394.515 4.219 0 40 GIAB CN(C)[C@@H](CN=c1cc[nH]c2ccc(Br)cc12)c1cccs1 503553076 XEETWVSZNZONJB-INIZCTEOSA-N 376.323 4.196 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@@H](OCc4ccccn4)CS3)C2)oc2ccccc12 575405077 ROGQRLUCDXNROL-QGZVFWFLSA-N 394.496 4.053 0 40 GIAB COc1cccc([C@@H]2CC(=O)c3c(nc4c(cnn4-c4ccc(C)cc4)c3N)C2)c1 618256143 FIHZWQOPELWNGN-INIZCTEOSA-N 398.466 4.232 0 40 GIAB Cc1cc(=NC(=O)N2CCC[C@H](c3ccc(F)c(F)c3)C2)[nH]n1[C@@H](C)C1CC1 626494810 YDKXOGVECRFZGY-YOEHRIQHSA-N 388.462 4.274 0 40 GIAB CCSc1nnc2n(CC)c3c(c(=O)n12)C(CC)(CC)Cc1ccccc1-3 2410770 WNSJHCTUEQOPJM-UHFFFAOYSA-N 382.533 4.304 0 40 GIAB COc1cc(NC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 11257970 MYXKZXKMSCYDNY-UHFFFAOYSA-N 393.270 4.310 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2ccc(OC)cc2)nc1 16779334 JOUZJDRBMFYYNL-UHFFFAOYSA-N 383.473 4.049 0 40 GIAB CC1(C)C[C@]2(C[C@H](c3ccccc3Cl)c3ccc(O)cc3O2)NC(=S)N1 885494 UCGKZBPRBWAQLD-FOIQADDNSA-N 388.920 4.303 0 40 GIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 3563760 CCXBGLHLLXXGGH-WAIKUNEKSA-N 376.456 4.037 0 40 GIAB COc1ccc2nc3sc(C(=O)N4CCc5ccccc54)c(N)c3cc2c1 4848774 HQWOUCIQYGXTRF-UHFFFAOYSA-N 375.453 4.243 0 40 GIAB COc1cccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1 6678927 DZMWITBXMIBFAR-LIRRHRJNSA-N 379.485 4.353 0 40 GIAB Cc1ccc([C@H]2CCCN2C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1 32754163 MBIYYOUPASTVLO-RTWAWAEBSA-N 378.472 4.090 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCCO3)c1ccc(OC(F)F)cc1 32719650 QLCCKICFBUYLQJ-UHFFFAOYSA-N 392.383 4.311 0 40 GIAB COc1ccc(-c2nnc(SCCCOc3cccc(C(=O)O)c3)o2)cc1 8731656 YASZHJFHPKDJGI-UHFFFAOYSA-N 386.429 4.005 0 40 GIAB CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1 2641460 KXYHSWVNVDYDNH-UHFFFAOYSA-N 388.518 4.149 0 40 GIAB CC1(C)COc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2NC1=O 8959169 SMEFLMODHCXZHS-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB Cc1nn(C)c(C)c1CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10699831 XGEXNEGFCXWGJW-NRFANRHFSA-N 386.499 4.009 0 40 GIAB Cc1c(CCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)oc2cc(O)ccc12 100786658 IXFFTBVAEBITSL-NPMXOYFQSA-N 383.488 4.167 0 40 GIAB Cc1cc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)c2c(C)noc2n1 32869384 UVPOVNKAEOYZOH-CYBMUJFWSA-N 377.400 4.058 0 40 GIAB C[C@@H](Sc1nnc2ccc(C(F)(F)F)cn12)c1nc(-c2cccnc2)no1 32901682 SDIVJXGRCYBGKI-SECBINFHSA-N 392.366 4.046 0 40 GIAB CCC[C@@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(N)=O)C1 668244 QHZJFIDZZOVZNW-SNVBAGLBSA-N 377.897 4.053 0 40 GIAB CS/C(C)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O 2895863 OZPHZCIHFCNGRT-SEYXRHQNSA-O 394.563 4.344 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cc1 170564424 OZVQEFANCYBCTF-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB O=C(CCS[C@H]1CCc2ccccc2NC1=O)Nc1cccc2ncccc12 12390631 ZXRTTZFRQDQECQ-FQEVSTJZSA-N 391.496 4.250 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(Cc2ccccn2)CC1 23352994 STQMWFPQYQWKQY-UHFFFAOYSA-N 394.563 4.085 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)N(C)CCc2ccc(F)cc2)cc1OC 56739510 VFBVMVVNXWTDHY-UHFFFAOYSA-N 394.874 4.271 0 40 GIAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(OC)cc2)cc1 71115827 OEWUEMREQIEKCY-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3ccc(Cl)cc3Cl)cn2)c1 28220690 FBRJNQNTJSOMIV-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)c1cc(Cl)cc(Cl)c1 60127655 GBFPCTNWXNKOOX-AWEZNQCLSA-N 378.177 4.476 0 40 GIAB COc1ccc(C(=O)C2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)cc1 12544192 OZMOZAAAPOQUNR-UHFFFAOYSA-N 395.528 4.270 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)c1 1426180 WAVAJVAFMBKAAC-UHFFFAOYSA-N 387.457 4.130 0 40 GIAB CCn1c(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)nc2ccccc21 12507385 USUIQWDYGRPEOF-MDZDMXLPSA-N 399.878 4.056 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2ccc(Cl)cc2)C(=S)N1 101170307 NEUOQDOJIWUAGZ-HNAYVOBHSA-N 388.876 4.061 0 40 GIAB O=C(CCc1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 60879881 LXPQMCJZZSCGJZ-UHFFFAOYSA-N 380.385 4.126 0 40 GIAB O=C(CN1CCC([C@@H](O)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 26116362 IZLLUIGLVLWSKT-FQEVSTJZSA-N 392.421 4.090 0 40 GIAB COC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2Cl)sc(C)c1C 57315237 XRQAMKCCLXWWSE-LLVKDONJSA-N 380.897 4.094 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)C2(c3ccccc3F)CCCC2)c1 3253007 MXUOBPJWFDEOQH-MRXNPFEDSA-N 397.446 4.411 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc3ccccc3n2)N2CCCCC2)cc1 10217070 YZDGGQCMRLXBNF-HSZRJFAPSA-N 389.499 4.200 0 40 GIAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(C3CCCCC3)o2)cc1OC 58227325 GCDHDRMBIAHDSU-GFCCVEGCSA-N 376.478 4.498 0 40 GIAB COc1cccc(-c2nc(CSCC(=O)NCCc3ccccc3)cs2)c1 45024919 KCNYXDRQXNQNGG-UHFFFAOYSA-N 398.553 4.411 0 40 GIAB Cc1cc(C(=O)COc2ncnc3ccccc23)c(C)n1Cc1cccs1 3347920 ZRQXMOUSJHCOEO-UHFFFAOYSA-N 377.469 4.420 0 40 GIAB CCOc1ccc(-c2[nH]c(C)c(C(=O)OC)c2[C@@H]2C(=O)Nc3ccccc32)cc1 36357541 PIASJXOGSDZVRE-LJQANCHMSA-N 390.439 4.259 0 40 GIAB CCCOc1ccc(Cc2nnc(S[C@@H](C)C(=O)O)n2-c2ccccc2)cc1 27517351 YNENTWUNHQLHEI-HNNXBMFYSA-N 397.500 4.212 0 40 GIAB Cc1cc(=O)oc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc12 2311630 WZUIKOAFHVABES-UHFFFAOYSA-N 378.211 4.426 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12 2368493 VWXPVBGTWCMVDB-HNNXBMFYSA-N 387.487 4.301 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC(C)=CC[C@H]2C1=O 408683639 NCWPXIRSSJBXCK-MJGOQNOKSA-N 388.467 4.347 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCCC1 12747130 SYQIXRBFPUHAEP-UHFFFAOYSA-N 392.406 4.251 0 40 GIAB Cc1cc(=O)c(C(=O)N(C)[C@H](C)c2ccccc2)nn1-c1ccccc1Cl 12754087 BQDJWZBOYUXAOJ-OAHLLOKOSA-N 381.863 4.028 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1 12793290 MPYKBVNFNCZAOG-UHFFFAOYSA-N 383.488 4.197 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CCN(Cc2cccc3cccnc23)CC1 12817024 ZXCNQNNJUHFYAV-UHFFFAOYSA-N 380.879 4.238 0 40 GIAB Cc1cccc(-n2ccnc2S(=O)(=O)Cc2csc(CCC(C)C)n2)c1 63545881 ZNWJRKMRGWFUIK-UHFFFAOYSA-N 389.546 4.200 0 40 GIAB O=C(Nc1nccs1)c1ccccc1OCc1nc(-c2ccccc2)no1 21792515 LLYBLEXAWIJHOV-UHFFFAOYSA-N 378.413 4.024 0 40 GIAB COc1ccc2c(c1)CCc1cc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)sc1-2 65608240 GSSJLMZGMLJBJT-GFCCVEGCSA-N 395.528 4.364 0 40 GIAB CCOc1cc(S(=O)(=O)Oc2cccc3ccc(C)nc23)ccc1Cl 4667051 RAKQXSZFURZVOW-UHFFFAOYSA-N 377.849 4.363 0 40 GIAB CN(C(=O)c1c[nH]c2ccccc12)C1(C(=O)NC2CCCCC2)CCCCC1 4682415 GYHZHHAWVVZYKB-UHFFFAOYSA-N 381.520 4.392 0 40 GIAB O=C(Nc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1Cl)c1ccco1 4690539 HQQZUIJDHNVYBB-UHFFFAOYSA-N 382.030 4.494 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 6623275 PXLZSCXLHCFQCB-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1oc2cc(C)c(C)cc2c1C)N(C)C 6747981 QHFUGKPXHHDJRO-LJQANCHMSA-N 380.488 4.399 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)OCc1nnc(-c2cccs2)o1 6931648 SUHMJJJPJPVPDJ-UHFFFAOYSA-N 380.425 4.319 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1OC 8714260 SLQRTGWDGTZJHE-UHFFFAOYSA-N 375.424 4.116 0 40 GIAB COc1ccc(CCNC(=O)c2sc(C)nc2-c2ccccc2)cc1OC 7956257 IXAQDIULYNWECJ-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB Cc1nnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)s1 9206898 KAMXIVZNVFDQIH-UHFFFAOYSA-N 391.909 4.143 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2CC(C)C)c1 9594998 JDRDXILEAQPKCQ-INIZCTEOSA-N 395.532 4.424 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(Cn2ccnc2)cc1 38848562 QEZPOJPPKZWQOY-UHFFFAOYSA-N 385.920 4.248 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 95482502 DNQIQBXMJJFGAV-GOSISDBHSA-N 379.460 4.136 0 40 GIAB CC(C)n1ccc2c(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)cccc21 95475383 FHVCVFVQPXXTRO-UHFFFAOYSA-N 397.500 4.014 0 40 GIAB O=C(Cc1ccc2c(c1)CCCC2)NC1CCN(Cc2ccc(F)cc2)CC1 78648401 UXNFLJRBWWOOQR-UHFFFAOYSA-N 380.507 4.028 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccn4cncc4c3)sc2C)cc1OC 95972831 LAWWHBIQZFWHDN-UHFFFAOYSA-N 394.456 4.036 0 40 GIAB C[C@@H](NC(=O)C(C)(C)C)C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 36697529 XTZRKGNGVRDGAU-CYBMUJFWSA-N 376.884 4.109 0 40 GIAB O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1ccc(C(F)(F)F)cc1 507156971 MAOXQFVPCJHMHV-UHFFFAOYSA-N 378.325 4.472 0 40 GIAB Cc1ccc(CN2CC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)s1 306141946 WLBNUGDNTCPGND-GOSISDBHSA-N 375.501 4.151 0 40 GIAB CCNC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(CC(C)C)C1 72395930 QUELUMYWQABQNQ-QHCPKHFHSA-N 383.536 4.067 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](c2ccnc(Nc3ccccn3)n2)C1 72377536 OWDQZUMVEYWJDN-MRXNPFEDSA-N 393.878 4.288 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219614749 AVTPPQRFRCLCPG-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1 225720020 MQWHESJZZAKLSJ-UHFFFAOYSA-N 382.463 4.231 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225101269 KTUYVXWBSALJPQ-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccccc3C)c2)cc1 224259788 NSZQUIXJDYKZMQ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1 225480517 FARDWQIWDTYSER-QGZVFWFLSA-N 389.499 4.143 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225516486 QWKCKJSTOAGUET-GOSISDBHSA-N 384.545 4.029 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 222625727 HOQBTAMKWICMRG-NZQKXSOJSA-N 394.559 4.302 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225089547 OBDPSPIINPVLAP-PMACEKPBSA-N 396.531 4.014 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccccc2F)c(OC)c1 225411965 HDFXDYAAULZNKJ-UHFFFAOYSA-N 380.510 4.063 0 40 GIAB COc1cc(NC(=O)c2cnc(-c3ccc(F)cc3)nc2)c(OC)cc1Cl 222617806 FPROPVFGGNITTK-UHFFFAOYSA-N 387.798 4.206 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223044169 JIAMBCLXMKYFNO-GOSISDBHSA-N 384.495 4.010 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(OC)cc1 44886543 VNSUIBZTYMHUIQ-OAHLLOKOSA-N 386.517 4.344 0 40 GIAB Cc1ccc(OCCCC(=O)NCc2cccc(CN3CCCCC3)c2)cc1 224671042 UALPJIZCHLHYLC-UHFFFAOYSA-N 380.532 4.456 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)Cc1cncc2c(Cl)n[nH]c12 43277860 PQFLDECCRYIVFH-UHFFFAOYSA-N 398.873 4.039 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 222457641 RXCVFYRDCFDJGD-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224636113 RHCJJUQIVBARDE-HSZRJFAPSA-N 380.532 4.319 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)COc3ccccc3C(C)(C)C)n2)cc1 222802383 IAKFOPAGGBAFJN-UHFFFAOYSA-N 379.460 4.038 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3ccc(C(C)C)cc3)s2)cc1 224361451 HEWWFWQMVSRINU-UHFFFAOYSA-N 383.473 4.355 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1cccc(CN2CCCC2)c1 224624909 PLKIYDHGFGYFOC-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CC(C)(C)c1ccccc1OCCNS(=O)(=O)Cc1ccccc1Cl 223700994 RGQQKVUVZHMVGV-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB O=C(Nc1ccccc1)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 96070785 JJZBUANDFHMIAJ-UHFFFAOYSA-N 389.421 4.445 0 40 GIAB Cc1cc(Nc2ccnc(CC3CCC(NC(=O)C4CCCCC4)CC3)n2)[nH]n1 257318977 VQEAXIYUXBLKBE-UHFFFAOYSA-N 396.539 4.050 0 40 GIAB O=C(c1ccc(OC2CCC2)cc1Cl)N1CCC[C@](O)(C(F)(F)F)CC1 585082503 ZTUDQXUAYLKVJM-QGZVFWFLSA-N 391.817 4.191 0 40 GIAB Cc1cnc(Nc2cccc(CC3CCN(Cc4ccccn4)CC3)n2)s1 585262661 PONIBOKJRVAAHN-UHFFFAOYSA-N 379.533 4.440 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)s1)c1cc(Br)cs1 1775967795 DQTPOUSUVLMFAY-JTQLQIEISA-N 398.303 4.296 0 40 GIAB CCOC(=O)[C@@]1(CCNc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 1772715322 WFCWTHQFHWBYHO-OAQYLSRUSA-N 376.497 4.069 0 40 GIAB CN(C)P(=NC(=S)N1CCCC1)(N(C)C)C12CC3CC(CC(C3)C1)C2 5445406 ZROBLNIQCWHEJC-UHFFFAOYSA-N 382.558 4.490 0 40 GIAB Cc1ccc(-c2cc(CC3(C(=O)O)CCN(C(=O)C4CCCC4)CC3)on2)cc1 12366497 CZLIDLQRPGROGC-UHFFFAOYSA-N 396.487 4.076 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 12563631 BZPVJCVABAKKAB-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB CCCCCC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2F)c1 12760374 YOGCYEYBZIGUHL-UHFFFAOYSA-N 378.469 4.454 0 40 GIAB O=C(Nc1ccccc1I)c1cc(F)c(F)c(F)c1F 6639717 QAZWPCJJEIBADE-UHFFFAOYSA-N 395.093 4.100 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C 13992417 HAMCAOVHRFCFST-UHFFFAOYSA-N 380.488 4.383 0 40 GIAB C[C@H]1CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32 14671882 ZLJIUTXQPFJWNO-XMHCIUCPSA-N 396.487 4.391 0 40 GIAB CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 15364007 QYMYINXERKOSBK-UHFFFAOYSA-N 398.450 4.126 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19501246 OOCYDKIIEBAKLN-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB COc1ccc(CN2CCCC[C@@H]2c2n[nH]cc2-c2onc(C)c2C)cc1OC 19557935 FYAWMAFCFFDIMY-GOSISDBHSA-N 396.491 4.426 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cnc(-c2ccccc2)[nH]c1=O 19937314 IOARBVCOXOYYEE-UHFFFAOYSA-N 393.752 4.361 0 40 GIAB CN(C)c1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 2037978313 PMZDBEBURADLKC-UTKZUKDTSA-N 395.522 4.411 0 40 GIAB O=C(CSCc1ccccc1)Nc1c2c(nn1-c1ccccc1)CSC2 4087532 DHNZHWFACFBGSF-UHFFFAOYSA-N 381.526 4.491 0 40 GIAB COc1ccc(-n2nnc3c(SCc4cc(C)ccc4C)ncnc32)cc1 4166779 DCHCWJSKGNGPCS-UHFFFAOYSA-N 377.473 4.128 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccccc3C)n2CCCO)cc1OC 9317549 WYEDLXWRAYCTDO-DQRAZIAOSA-N 384.501 4.157 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cc(OC)ccc1OC 11694409 NSXBHVLPTVRBHD-UHFFFAOYSA-N 399.422 4.070 0 40 GIAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690118 AHCGVMQAMMKOBS-RKVPGOIHSA-N 384.549 4.435 0 40 GIAB O=C(c1cccc(Cl)c1)N1Cc2cn(CC3CC3)nc2[C@@H](COCC2CC2)C1 2055754583 FHGTXBSMQRGHCV-LJQANCHMSA-N 399.922 4.113 0 40 GIAB Brc1ccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)nc1 21364389 CEJGWKYUOBKACK-UHFFFAOYSA-N 376.235 4.440 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc21 22502902 LNBOINYBXQLDQP-UHFFFAOYSA-N 383.448 4.037 0 40 GIAB Cc1ccc([C@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088164 GLCGEJDFLXYRLA-QFIPXVFZSA-N 375.541 4.319 0 40 GIAB CCCc1cc(O)nc(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1 15554151 SJKRGJVDFNODQY-CYBMUJFWSA-N 387.505 4.093 0 40 GIAB COc1ccc2cc(C)c3nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)n3c2c1 928424 RWLLJJUGIQNWIN-HUUCEWRRSA-N 398.532 4.081 0 40 GIAB Cc1ccccc1S(=O)(=O)Nc1cc(Br)cc2cccnc12 1022407 WPFAWVJUTCPNSL-UHFFFAOYSA-N 377.263 4.107 0 40 GIAB COc1ccc(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1452639 PBNQSKHQBFSMBM-MRXNPFEDSA-N 387.694 4.162 0 40 GIAB CCCC(=O)Nc1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(C(C)=O)c1 2656124 SVYDIVJQTJAHLS-UHFFFAOYSA-N 382.460 4.262 0 40 GIAB Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1nc2c(Cl)cccc2s1 2803033 JYXMUPWHYWMAQP-QMMMGPOBSA-N 399.701 4.417 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1 3263689 QOLMVYPEHZSKHF-UHFFFAOYSA-N 390.867 4.024 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1 3653669 NSKKCBWTWZNEHB-UHFFFAOYSA-N 385.466 4.371 0 40 GIAB Cc1cccc(Cn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)c1 4060795 YPGAQNJCGCWFII-IBGZPJMESA-N 394.540 4.385 0 40 GIAB COC(=O)c1ccc(-c2csc(NC(=O)c3ccc4ncsc4c3)n2)cc1 4088525 OJELBBSAWZEWEZ-UHFFFAOYSA-N 395.465 4.459 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)[C@@H]1C 4563488 YLZJGRAEIOZXIE-IOASZLSFSA-N 392.956 4.169 0 40 GIAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(C(C)C)C2=O)c1 4738759 IDKXPMLPCHUJPP-GOSISDBHSA-N 399.878 4.223 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2ccc(C)c(Cl)c2)C(=O)N1 4852878 ZUKJCLYUUKGMCW-JXFKEZNVSA-N 386.835 4.205 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C 4860503 RZNJZQOTMSECKY-UHFFFAOYSA-N 384.505 4.239 0 40 GIAB COc1ccc(-c2csc3nnc(SCC(=O)c4ccccc4)n23)cc1 4967206 WWYZJGLJORNMMS-UHFFFAOYSA-N 381.482 4.441 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1N1CCCC1=O 5329564 GTZHNDLJUFPAAV-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(C)n1-c1cccc(C)c1 5358223 AEANNWIGYDGLFK-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)o2)cc1 5472311 KWLACQGQIQGNOG-GOSISDBHSA-N 395.484 4.201 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1CC 5500928 NDONUXBAAPMVKE-UHFFFAOYSA-N 396.516 4.170 0 40 GIAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C1CCCC1 6251866 BKPTVWVLXZIKAP-UHFFFAOYSA-N 396.871 4.409 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2F)cc1 6610344 RGIYFIAGXOXWEI-UHFFFAOYSA-N 378.403 4.268 0 40 GIAB Cc1ccc2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2c1 6651295 WXHHKJZBHDCBMH-UHFFFAOYSA-N 378.457 4.148 0 40 GIAB O=C(CSc1nnc(-c2ccco2)o1)N[C@@H](c1ccccc1)c1cccs1 7328600 FYWARWWQTDHXSU-KRWDZBQOSA-N 397.481 4.389 0 40 GIAB Cc1cc(C(=O)[C@@H](C)Sc2nnc(C)n2C2CC2)c(C)n1Cc1ccco1 7617733 SCQJFQACCVBOSE-CQSZACIVSA-N 384.505 4.345 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1 8060761 MBYCAXPBIWOULE-UHFFFAOYSA-N 382.363 4.350 0 40 GIAB Cc1ccc(CN2C[C@H](C(=O)Nc3nc(-c4ccccc4)cs3)CC2=O)cc1 8388682 GMZQEFLXBZERTA-GOSISDBHSA-N 391.496 4.106 0 40 GIAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2cccc(C)c2)cc1 8476247 QWGPJPDVHFHODR-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810136 JQUSFXGFKADHOY-LBPRGKRZSA-N 398.887 4.198 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccccc2)c1 9019066 QWVPDEBJRQJUJK-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB C[C@@H]1CCCN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)C1 9054212 QYWRXIMLPPPJND-MRXNPFEDSA-N 377.440 4.097 0 40 GIAB biogenic CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccco1 9113236 UBQSLRDCDVLITB-AWEZNQCLSA-N 382.489 4.018 0 40 GIAB CCc1cccc(CC)c1Nc1nnc(S[C@H]2CCCCNC2=O)s1 10426922 ZEWYGLIMQOZFHW-AWEZNQCLSA-N 376.551 4.167 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1F 11452406 PFRFHUCOLCXGGH-UHFFFAOYSA-N 381.432 4.395 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)CCCCCC(=O)Nc2cccc(C)c2)cc1 11667623 LBUSVXVHFNIOBR-UHFFFAOYSA-N 388.533 4.123 0 40 GIAB O=C(CC1CCCCC1)N1CCC[C@H]1Cn1nc(-c2ccc(F)cc2)ccc1=O 12141843 FYTWRHPZJZMTAB-FQEVSTJZSA-N 397.494 4.011 0 40 GIAB Cc1nc2ccccc2nc1SCC(=O)Nc1ccc(N2CCCC2)cc1 12521778 KKSRKUTXZGBWCO-UHFFFAOYSA-N 378.501 4.269 0 40 GIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 12809652 UTZIEHVIQYCYPS-NRFANRHFSA-N 384.863 4.113 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)O[C@@H](C)C(=O)c1ccccc1 12918551 JSWDRCHQSGSBED-ZDUSSCGKSA-N 382.441 4.195 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 12982805 JZWRKUBTXSLIMW-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c1 13578909 JDNRKWXXJRKAAP-GOSISDBHSA-N 389.484 4.442 0 40 GIAB CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1 13671650 WCEVVMIJJTVRNT-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB COc1cc(C(=O)NCC2(c3cccs3)CCCC2)cc(OC)c1OC 13803049 WZEKXOZEHXOWKQ-UHFFFAOYSA-N 375.490 4.016 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)NC1CCCCC1 13982759 YJGNFXYYZDXOPH-FOCLMDBBSA-N 378.472 4.410 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 14228147 KEHFFLDAYDRMMV-UHFFFAOYSA-N 381.453 4.276 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2oc3ccc(Cl)cc3c2C)CC1 14876917 QRTWVTAMNGCBOR-UHFFFAOYSA-N 384.863 4.366 0 40 GIAB O=C(OCc1nc2ccccc2n1C(F)F)c1cnn(Cc2ccccc2)c1 14903043 DKWWXRPUHNJRKL-UHFFFAOYSA-N 382.370 4.033 0 40 GIAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1CCc1ccccc1 15228754 VQJBKIJIGKZZQX-QGOAFFKASA-N 377.421 4.072 0 40 GIAB Cc1ccc(-c2nc(CNC(=O)c3ccc(Br)o3)cs2)cc1 15832611 OZDRKTRJJAZQLG-UHFFFAOYSA-N 377.263 4.404 0 40 GIAB Cc1cc(OCC(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc(C)c1Cl 15860038 OLSPWTZLODLXOH-SFHVURJKSA-N 390.911 4.272 0 40 GIAB COc1ccccc1OS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1 16726000 SLFKVPOJEVXWTJ-UHFFFAOYSA-N 397.452 4.088 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCC2)cc1 17911666 FFEPXNGDHQCIAW-HXUWFJFHSA-N 396.462 4.456 0 40 GIAB Cc1ccc([C@H](C)C(=O)N2CCC[C@@H]2c2nc(O)cc(-c3cccnc3)n2)cc1 19136009 RYNIJKALDBMPJA-OXJNMPFZSA-N 388.471 4.020 0 40 GIAB CC[C@H](C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1 19500532 YMPOUNHUJWCPNP-KRWDZBQOSA-N 396.516 4.401 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)N(C)c3ccccc3)o2)cc1C 19928076 LIPZJMHIDHDHAS-UHFFFAOYSA-N 383.473 4.021 0 40 GIAB CCc1cccc(CC)c1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937699 JGTFBWXQOPOCRG-UHFFFAOYSA-N 395.890 4.396 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)CCc1nc(-c2ccccc2)no1 21122340 GWGVJXCVOQADFG-UHFFFAOYSA-N 399.472 4.109 0 40 GIAB CC(=O)c1cc(CCC(=O)Nc2ccccc2C(=O)NC2CCCC2)oc1C 24281842 NVDOPWJDEATYSJ-UHFFFAOYSA-N 382.460 4.034 0 40 GIAB CC[C@H](NC(=O)COc1cccc(NC(=O)c2ccco2)c1)c1ccc(C)cc1 28426954 JWZCOEZKDFDXRE-FQEVSTJZSA-N 392.455 4.487 0 40 GIAB Cc1sc2nc(CN3CCOCC3)nc(N[C@@H](C)c3ccccc3)c2c1C 28498708 GTLSPNURUSHLMB-HNNXBMFYSA-N 382.533 4.313 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1 28997138 HFDSFTZACGWXGA-LJQANCHMSA-N 397.438 4.260 0 40 GIAB Fc1ccccc1-c1nnc(SCc2cnn(-c3ccccc3)n2)n1C1CC1 32925515 OZPKPLRRWWMDTA-UHFFFAOYSA-N 392.463 4.292 0 40 GIAB CCOc1ccccc1-n1c(SCc2ccncc2)nc2ccccc2c1=O 35311952 FVTQXPRYLRDDMN-UHFFFAOYSA-N 389.480 4.472 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1 36617438 AIXAFBMWDSZJMT-GFCCVEGCSA-N 377.400 4.291 0 40 GIAB COCC(=O)N1CCCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc21 38677755 LEVZTQGQMLHJBQ-UHFFFAOYSA-N 398.528 4.124 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38849399 KFDNCCNZAVXGID-OAHLLOKOSA-N 376.859 4.338 0 40 GIAB COc1ccc(C[C@@H](NC(=O)c2cc(Cl)c[nH]2)c2ccc(OC)cc2)cc1 39995576 CFCHJHFZMMRZLZ-LJQANCHMSA-N 384.863 4.399 0 40 GIAB CC(C)(CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1ccc(Br)cc1 40113406 RVYOHGJVPDYRDW-YIONKMFJSA-N 392.337 4.238 0 40 GIAB Cc1nc(CSc2ccc(C(=O)NCc3cnc(C)s3)cc2)cs1 40158528 JRFSVZXUMATXEY-UHFFFAOYSA-N 375.544 4.439 0 40 GIAB Cc1nc(SCc2ccc(S(=O)(=O)N(C)C)o2)n(C2CCCCC2)c1C 42153366 PMBKJYBUGRUOMW-UHFFFAOYSA-N 397.566 4.141 0 40 GIAB CC(=O)c1cccc(NC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)c1 49029698 NOMGOCBUZJIOFY-UHFFFAOYSA-N 386.864 4.319 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H](c1ccccc1)n1cccn1 58006208 LZPOCHGPCCELBU-HXUWFJFHSA-N 375.428 4.153 0 40 GIAB CCOc1cc(CNC(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)ccn1 58276847 DKOFILQIZVWJMZ-DLBZAZTESA-N 393.512 4.456 0 40 GIAB Cc1ccc(Nc2n[nH]nc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C 67284491 QSSFTJCECLKGLG-UHFFFAOYSA-N 389.503 4.260 0 40 GIAB O=C(C1CCCC1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 72371376 OKTNYKVICAGALH-INIZCTEOSA-N 387.911 4.191 0 40 GIAB O=C(O)[C@@H]1CC[C@H](NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 97235218 XRYZZJJXQNFDEG-APWZRJJASA-N 379.435 4.021 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)NC[C@H](O)c2ccc(F)cc2)c(C)c1 97259490 PWWSLLWQOZERFE-IBGZPJMESA-N 396.487 4.452 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccccc2n1)c1ccc(Cn2ccnc2)cc1 206898408 KYEFJWSSMROSSS-UHFFFAOYSA-N 393.450 4.498 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219333781 BNEHHNYSQWMTBL-SFHVURJKSA-N 399.878 4.481 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558987 FZLGLRUFLWDLKT-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccccc2)no1 223033694 OMTQGRSOXWFAOQ-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 223321331 GWFCBVNLPRWRPE-UHFFFAOYSA-N 396.424 4.023 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1C 223456622 BYCZVCHJOLRPCR-NHCUHLMSSA-N 391.544 4.088 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2c(C)cc(OC)cc2C)cc1 223670219 PDQNPYIQNXGECH-FQEVSTJZSA-N 391.533 4.386 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)Cc3ccc(Cl)cc3F)cc2)CC1 225163796 HBMVPEDXFNKXFM-UHFFFAOYSA-N 376.859 4.133 0 40 GIAB Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)cc2ccccc21 257198541 BZWKNVPOTFOSOP-JXKFMYIUSA-N 389.543 4.214 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2ccccn2)o1 257215033 COJNSJHJTPUYLD-IBGZPJMESA-N 377.444 4.036 0 40 GIAB CC(C)NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(CC2CC2)CC1 257302650 SDRYAKASZHFVAM-UHFFFAOYSA-N 391.559 4.308 0 40 GIAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1Br 408700889 NSJMELKOMUASPP-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB O=C(c1ccc(O)cc1)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2)CC1 585100339 DHOHXGKQAOIWNR-QHCPKHFHSA-N 382.479 4.192 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N2C[C@@H](C)[C@](C)(CO)C2)c1C 666456279 FLQMVUKPRVNMST-MWTRTKDXSA-N 398.503 4.065 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CN2CCCCCC2)N1c1cccc(F)c1 1615153369 CJZVNFLAWNFOME-SFTDATJTSA-N 387.543 4.050 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccc(C)cc3cc2C)cc1 932920 GZEXWWXWQZNDAE-UHFFFAOYSA-N 380.469 4.369 0 40 GIAB Cc1ccc(OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1 2317421 HEHGHHIUYDKRGW-UHFFFAOYSA-N 380.473 4.078 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(F)c2)N1Cc1ccco1 2398721 TYNIZBVDOVENMS-LJQANCHMSA-N 375.355 4.271 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 2729673 QBFCDQROUOLAGH-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2ccco2)o1 3286507 KZIFNEMYPPUSJQ-UHFFFAOYSA-N 387.461 4.367 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1 3297339 HNPAFMXTCKKUPH-UHFFFAOYSA-N 395.484 4.318 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3nncs3)cc12 3332108 RIBUYKDGTRWPLK-UHFFFAOYSA-N 375.866 4.153 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1cccc(Br)c1 3429540 XSPWGMUTDDHCAE-RMKNXTFCSA-N 389.245 4.417 0 40 GIAB CCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3465691 QLTVYVLQRXHSMO-UHFFFAOYSA-N 384.480 4.082 0 40 GIAB O=C1C2=CN=C(c3ccc(Cl)cc3)S[C@H]2C(=O)N1c1ccc(Cl)cc1 4002171 VGFOKWNCSUEEDF-OAHLLOKOSA-N 389.263 4.313 0 40 GIAB CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 4061638 ZHGHQCJSCKIERH-UHFFFAOYSA-N 396.447 4.210 0 40 GIAB Cc1ccc(-c2nc(CCNS(=O)(=O)c3cc(C)ccc3C)cs2)cc1 4570691 DFTORCYNAHGWEE-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB COc1ccc(NC(=O)COCC(=O)N(c2ccccc2)c2ccccc2)cc1 4704250 WZJWVDRWSRSTGS-UHFFFAOYSA-N 390.439 4.015 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816559 RZKNFIPXARSHHQ-SFTDATJTSA-N 390.487 4.319 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@@H]1c1ccc(OC)cc1 4816862 LWDMKOLRWFDCCU-RTBURBONSA-N 396.878 4.418 0 40 GIAB O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(F)ccc1F 5084081 YFAWMVDZRFDNPP-UHFFFAOYSA-N 391.424 4.142 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1cccc(F)c1 5163895 WBMRCZDDGIOYSR-LSWJPFSZSA-N 383.463 4.343 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@H]2c1cccnc1 5348281 QYWGTMLQSABBGG-IBGZPJMESA-N 393.406 4.178 0 40 GIAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1Cl 5451756 KCZOFGFXWYKLPN-UHFFFAOYSA-N 380.791 4.199 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2cccc(C(C)=O)c2)cc1OC 5677707 SSTJWBBVHMZADS-UHFFFAOYSA-N 392.249 4.311 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2ccccc2Cl)NC(=S)N1 5753788 YGMCBESMSHJKCN-SFHVURJKSA-N 385.920 4.388 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)Nc1ccccc1 6024043 XVIWGRFGBCUNLI-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1cc(CN(C)Cc2nnc(-c3ccc(F)cc3)o2)ccc1OC(F)F 6083161 IREJGJCKQZWWJX-UHFFFAOYSA-N 393.365 4.118 0 40 GIAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C(N)=O)C1 6122345 PIPOPWMLQNXBOS-JTQLQIEISA-N 392.908 4.276 0 40 GIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)ccc1C 6249591 GNEKVAZCBXEFPN-UHFFFAOYSA-N 398.503 4.190 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)c(C)c(C)c2C)cc1OC 6406634 WBLUYYMJTBRLRG-CSKARUKUSA-N 382.456 4.377 0 40 GIAB O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2 6576854 ORZUIMGMXAQGPX-PTUXOGIPSA-N 383.463 4.423 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCSCc1ccco1 6578841 DUUWFPKXCPQYNI-UHFFFAOYSA-N 375.881 4.090 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cc(C(C)(C)C)no2)cc1 6849987 JUHAAFSPJGZUKA-UHFFFAOYSA-N 383.448 4.337 0 40 GIAB C[C@H]1CN(C(=O)CCC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2S1 6857706 VOABWBCRINWCIZ-LPHOPBHVSA-N 394.540 4.488 0 40 GIAB COc1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1OC 7181153 VUZGHTTWPSETTE-UHFFFAOYSA-N 391.423 4.166 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccccc2F)CC1 7505026 VSJKLHUSVQRWPT-KRWDZBQOSA-N 384.495 4.239 0 40 GIAB COc1ccc2oc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c(C)c2c1 7706239 YHLVBXHPXYZQKR-OAHLLOKOSA-N 390.443 4.164 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2NC1=O 8014609 NBHGTNYJDQWCMR-NSHDSACASA-N 386.498 4.137 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1 9095533 ITHBDAGXCDBDGH-HNNXBMFYSA-N 381.501 4.464 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1Oc1ccccc1 9455009 WYKSGSTUXZPFQU-UHFFFAOYSA-N 385.423 4.287 0 40 GIAB CC(C)n1c2ccccc2c2nnc(SCn3nnc4ccccc43)nc21 9668850 AKEMEWAZQPOYJL-UHFFFAOYSA-N 375.461 4.055 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1OC 9827861 MTXUECYARBDBRW-UHFFFAOYSA-N 390.395 4.314 0 40 GIAB Ic1ccc(CSc2nnc(-c3ccccc3)[nH]2)cc1 10476066 JQWNQJVBMXFEPG-UHFFFAOYSA-N 393.253 4.369 0 40 GIAB CCOCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062035 MFTRGPZJJIJNAP-SFHVURJKSA-N 377.488 4.210 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](C)N(C(=O)c1ccc3nc(C)[nH]c3c1)CC2 12147464 QUBKOFHUGWXGOO-CQSZACIVSA-N 393.487 4.428 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(c2cccc(Cl)c2)CC1 12321130 JCQDFQPETZWIIP-FQEVSTJZSA-N 383.879 4.078 0 40 GIAB O=C(NCC1(c2ccccc2)CC1)c1ccc(=O)n(Cc2ccccc2Cl)c1 12981493 JVMINIYSWVOSET-UHFFFAOYSA-N 392.886 4.012 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713556 OKFMQJSSXJJXSR-IBGZPJMESA-N 388.533 4.104 0 40 GIAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)Nc1ccc2[nH]ccc2c1 13731674 DKHYVTNULHPWBY-XLIONFOSSA-N 377.469 4.155 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)cc1 13815564 DCRALTYGNIFHAC-UHFFFAOYSA-N 390.531 4.408 0 40 GIAB Cc1ccc(CN(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)s1 14067659 XVHIIABTBSXECY-UHFFFAOYSA-N 390.512 4.073 0 40 GIAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2nccs2)c1 14108841 FHPUARFLSGUOKQ-UHFFFAOYSA-N 390.468 4.316 0 40 GIAB C[C@@H](NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 15378245 YTVBZEQHOFNXQS-CYBMUJFWSA-N 377.893 4.222 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)c1ccccc1 16100007 VUJQQVILHVAPMZ-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB O=C(O)c1c(S(=O)(=O)c2ccccc2)c(-c2ccccc2)nc2ccccc12 16491764 RQCUGOSCMBGAKE-UHFFFAOYSA-N 389.432 4.433 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCC1(c2ccccc2)CCOCC1 16968940 NNJLCSDERYYQPH-UHFFFAOYSA-N 394.298 4.237 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cs1 19285628 TYEACQYVBIFVRT-UHFFFAOYSA-N 393.512 4.203 0 40 GIAB O=C(C1CC1)N1CCC2(CC1)CN(Cc1ccccc1)C[C@@H](c1ccccc1)O2 19371691 CRVLPGWQWPGBBZ-QHCPKHFHSA-N 390.527 4.031 0 40 GIAB COc1ccccc1CN1CCC([C@H](NC(=O)CC(C)C)c2ccccn2)CC1 19446706 HDRWJRMWSHECFX-DEOSSOPVSA-N 395.547 4.206 0 40 GIAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3cc[nH]n3)cc2)O[C@@H](C(C)C)C1 19711870 YCOXXRXRXXBCHX-NRSPTQNISA-N 384.524 4.249 0 40 GIAB CCCOc1ccc([C@](O)(CC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 20507093 MBJSJKWIMYOHPL-BJKOFHAPSA-N 383.532 4.189 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1 20611969 QSHGGTNPWZCKNB-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB Cc1sc2nc(SC[C@H]3CCCO3)[nH]c(=O)c2c1-c1ccc(F)cc1 24828795 ZVGOBLGKZOGHQG-CYBMUJFWSA-N 376.478 4.370 0 40 GIAB CC(C)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c2cnn(C(C)C)c2n1 25009973 BTEJYTCVRKSOKY-AWEZNQCLSA-N 394.475 4.355 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1C 27581580 HWTBDZRKZIBBDG-OAQYLSRUSA-N 386.923 4.289 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(COc3ccccc3OC)o2)cc1 28237188 FNGHSQBKJXSSNH-OAHLLOKOSA-N 381.428 4.367 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 30860387 RJKRJCCYEZXSMZ-XQBPLPMBSA-N 382.548 4.481 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3nc4ccccc4n3C(F)F)C(=O)[C@@H]2C)cc1 31631067 RZRJKGGQNXLCSD-ZDUSSCGKSA-N 384.386 4.097 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 32100559 KXGQNCDTHLMPPS-OAQYLSRUSA-N 392.846 4.123 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 32759561 IYJCNVHQLRQWIJ-LTCHJCHUSA-N 380.532 4.012 0 40 GIAB CCC(CC)c1nnc(NC(=O)c2cnn(-c3ccccn3)c2C(C)C)s1 32815144 CDYXLLSDDKXMRS-UHFFFAOYSA-N 384.509 4.398 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1cccc(Cl)c1Cl)CC3 33731641 LCGJLRPHGWRWOS-FLIBITNWSA-N 387.222 4.346 0 40 GIAB Cc1nc2c(-c3ccccc3)nc(SCC(=O)Nc3nccs3)nc2s1 35682720 BPECHVUQDDOIHB-UHFFFAOYSA-N 399.526 4.249 0 40 GIAB CCCCOc1ccc2cc(S(=O)(=O)n3nnc4ccccc43)ccc2c1 36636386 SIUUOMONDMQOIJ-UHFFFAOYSA-N 381.457 4.000 0 40 GIAB CC(C)c1ccc(SCC(=O)NC2CCN(C(=O)C(C)(C)C)CC2)cc1 40121229 AZRZKCMIILOISI-UHFFFAOYSA-N 376.566 4.055 0 40 GIAB Nc1ccccc1Oc1nc(Br)nn1Cc1ccc(Cl)cc1 40488440 FZMLTRGLCXZLSQ-UHFFFAOYSA-N 379.645 4.117 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2ccccc2-n2nc(C)cc2C)c1 44208765 XCLJACQIXRMZQM-MRXNPFEDSA-N 391.475 4.330 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(N2CCCCC2)cc1 44872155 MERIVTVNWHMDBI-UHFFFAOYSA-N 377.532 4.203 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Nc1cnc2ccccc2c1)N1CCCC1 48309704 HUFYBESVKVUAND-NRFANRHFSA-N 390.487 4.202 0 40 GIAB COc1cc(OC)c(C(=O)N2CCSc3ccc(Cl)cc32)cc1OC 58714857 XRKJQPCCXKEVKC-UHFFFAOYSA-N 379.865 4.118 0 40 GIAB COc1ccc(-c2cc(C(=O)NO[C@@H]3CCCCO3)c3ccccc3n2)cc1 60333115 PVCMTZHGTHEDPV-OAQYLSRUSA-N 378.428 4.098 0 40 GIAB C[C@@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1cccc(Cl)c1Cl 61984083 GFOUPYKUAVXOJQ-NSHDSACASA-N 392.242 4.085 0 40 GIAB O=C(Nc1cccc(F)c1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787995 IIROIZBCYDEVOW-UHFFFAOYSA-N 399.834 4.468 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)C1 70461375 LSYPJZFEDHMVLR-JTQLQIEISA-N 391.210 4.239 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(CC2CCCCC2)C1 72391087 VIWIUXFZIWCZKO-VWLOTQADSA-N 391.559 4.310 0 40 GIAB Cc1ccc(-c2csc3ncnc(NCC(=O)N4CCCCC4)c23)cc1C 84181053 CMBHLYLFVLWLLT-UHFFFAOYSA-N 380.517 4.400 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3cccs3)c2[C@H]1c1ccc(F)cc1 85408585 QQBVCQFTILETBG-LJQANCHMSA-N 385.464 4.249 0 40 GIAB Cc1cc(C)c2cc(C(=O)N3CCCC[C@H]3c3nnc4n3CCCC4)[nH]c2c1 95408228 GPASFAPHKZAEFY-IBGZPJMESA-N 377.492 4.080 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)c1 95992933 NRZGVSFHRZVQTF-NEPJUHHUSA-N 395.684 4.026 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCCn1nc(C2CC2)cc1C1CC1 96121771 SBEBCYONZRTLDS-UHFFFAOYSA-N 394.302 4.140 0 40 GIAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccccc1 96791729 JEELBLXZKKKFJU-FKBYEOEOSA-N 384.435 4.046 0 40 GIAB OC[C@H](Cc1ccc(O)cc1)Nc1nc(-c2ccsc2)nc2ccccc12 97049824 HNDMBHBMTIWVNY-INIZCTEOSA-N 377.469 4.079 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@]12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 100823429 FYOQZXZMHZKLLH-XYQNOUPUSA-N 386.879 4.471 0 40 GIAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1=O 101178826 GKRZWPGGLFLQQA-VSKRKVRLSA-N 384.435 4.046 0 40 GIAB COc1ccc2[nH]cc(C3CCN(C(=O)c4cc(C)cc(OC)c4O)CC3)c2c1 106910665 AVCRNLQJBRUCNV-UHFFFAOYSA-N 394.471 4.219 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCCCc1ccc(OC)c(OC)c1 219375911 PEYPIRGCZVJNBC-LJQANCHMSA-N 385.504 4.227 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1ccccc1F)S(C)(=O)=O 220595150 QWXJPQAJXVSFOD-SFHVURJKSA-N 392.496 4.132 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 222637242 OJKHTQHNKPOEPV-JOCHJYFZSA-N 398.522 4.399 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)NCC1(c2ccccc2)CCOCC1 222654359 HAPAOORXWVRBRT-UHFFFAOYSA-N 387.907 4.364 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3c(C)c(C)n(CCOC)c3C)N21 222719575 KGEJMYFIXYTJBE-IOMROCGXSA-N 398.576 4.434 0 40 GIAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222748363 SFUGINQYQSLZPA-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223195233 DYPIGHJOBSSKGZ-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB CCCSc1nnc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)s1 223244708 VHYZMNKGIRYDLO-UHFFFAOYSA-N 398.362 4.289 0 40 GIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223846392 LCSQXRLRISNQIS-VQTJNVASSA-N 378.501 4.347 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(Cc2ccncc2)cc1 224614391 ZWZSZJURXZZTOO-FQEVSTJZSA-N 376.456 4.477 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 225492595 UEUQYRZEFWWJAE-LSOGNMMWSA-N 388.467 4.188 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=S)Nc1cccc(Br)c1 225580684 MAOODCIUJXMZBY-INIZCTEOSA-N 384.387 4.390 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225606873 KGBOAEKYMOGINX-SELNLUPBSA-N 390.568 4.433 0 40 GIAB O=C(CCc1c(F)cccc1Cl)N[C@@H](c1cccnc1)C1CCOCC1 225619320 WMOQYKZSLTUKTC-HXUWFJFHSA-N 376.859 4.091 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCC[C@H](C)C1 225663607 BYRUINFSXVJVRO-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225842112 PMRFGSPNQYKRQO-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB Nc1nnc(/C=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)o1 226338171 AIDAGJLPBIJHKT-XBXARRHUSA-N 390.212 4.303 0 40 GIAB Cc1noc(C)c1-c1cncc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 257294957 QWKLYVVUEGLFFA-FQEVSTJZSA-N 376.460 4.045 0 40 GIAB CC(C)(C)C(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)C2CCC2)c2nccs2)CC1 257306409 SUEPABAYXIJJMJ-ZOBUZTSGSA-N 391.581 4.069 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260812538 FPZXERFFMVDAOV-XMSQKQJNSA-N 376.541 4.474 0 40 GIAB Cc1ccc(CN2CC[C@]3(C2)CN(Cc2cccnc2)c2cccnc23)s1 306135080 OHJGWNVEKAHWRJ-QFIPXVFZSA-N 376.529 4.010 0 40 GIAB Oc1nc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)nc2ccccc12 408582401 NUCYICMXTGCMSX-UHFFFAOYSA-N 394.500 4.479 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(I)cc2F)c1 408623464 ULUOZZYRZYGSPM-UHFFFAOYSA-N 399.203 4.065 0 40 GIAB CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)N(C)C1=S 409050783 ZQUFEZBIFRXDOG-YBEGLDIGSA-N 390.867 4.088 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OC(C)C 409128768 SKYRQFJSZNLSNI-XNTDXEJSSA-N 399.896 4.209 0 40 GIAB C[C@@H](NC1CCN(Cc2coc(-c3ccccc3)n2)CC1)C1CC(F)(F)C1 529539156 SZRLDZPMXGUELN-OAHLLOKOSA-N 375.463 4.329 0 40 GIAB Cc1sc2ncn(C[C@@H](O)CCc3ccccc3)c(=O)c2c1-c1ccccc1 544645607 PMLVUDNMDOQVIA-IBGZPJMESA-N 390.508 4.427 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CC[C@H](c2nccn2C)C1 578202332 FOMIBVZSVBLXCO-ROUUACIJSA-N 390.487 4.029 0 40 GIAB COc1ccc([C@@H](C)NCc2cnn(Cc3ccc(F)cc3)c2)c(C)c1OC 585083551 CBOXGWRSSKHFNI-MRXNPFEDSA-N 383.467 4.247 0 40 GIAB O=C(CN1CCCCC1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 1016858 KJBGBHOGKRLKPB-OAQYLSRUSA-N 383.442 4.128 0 40 GIAB Cc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(Br)cc3)c12 1261280 BLWSBBGQVVERMG-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]2(O)CC(=O)c1ccc(Cl)cc1Cl 1624458 OHYRTGIXLQIRTN-QGZVFWFLSA-N 384.646 4.368 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)CCCOc1cccc(C)c1C 1787504 DDAVUTOJCGOQLQ-UHFFFAOYSA-N 385.460 4.043 0 40 GIAB CCCCc1nc2sc3c(NCCO)nc(SC)nc3c2c2c1CCC2 2412239 XQUIENUFFQZVCK-UHFFFAOYSA-N 388.562 4.197 0 40 GIAB Clc1ccc(-c2cn(-c3ccc(Cl)cc3)c3ncn4nnnc4c23)cc1 3852028 WLSWQMCYPWPAPM-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB biogenic CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C)cc3)n2C)cc1 4130438 ZDOCUQGLFOVTRQ-OAHLLOKOSA-N 394.500 4.112 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 4161388 QJAXHVPNGWQLFS-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB COc1ccc(Cn2ccnc2SCC(=O)Nc2ccc(C)cc2C)cc1 4248787 XGQMHTMTXDDDRN-UHFFFAOYSA-N 381.501 4.288 0 40 GIAB CCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 4860964 XGXSHGZRFIDXJU-MRXNPFEDSA-N 395.532 4.486 0 40 GIAB O=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc2c(c1)CCCC2 5156018 XYVHJUQLZGPWPD-HXUWFJFHSA-N 390.266 4.285 0 40 GIAB C[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 6610094 FTJQFIMQKIYTCJ-INIZCTEOSA-N 393.483 4.177 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3Cl)c2)C1 6680925 YVQPMBBULKEKPN-LBPRGKRZSA-N 398.937 4.074 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COCc1cc(-c2ccc(F)cc2)on1 6876452 ALYTUSYOSVFQFB-INIZCTEOSA-N 382.435 4.135 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(F)cc3)cc21 8959668 ZMFFZTNWFINEDB-UHFFFAOYSA-N 384.451 4.169 0 40 GIAB COc1cc(OC)cc(C(=O)/N=c2/sc3c4ccccc4ccc3n2C)c1 11852834 BLVWOOFQCAVCFX-QURGRASLSA-N 378.453 4.151 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3CCCC(=O)c2ccc(C)cc2)cc1 12113127 BTLVJPHRSSORQX-OFFJZUQKSA-N 393.527 4.481 0 40 GIAB CCc1cc(C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)no1 12127877 UHPWXSLIHHUXHI-UHFFFAOYSA-N 395.507 4.115 0 40 GIAB CC[C@@H](C)C(=O)N1CCC[C@@H]1Cn1c(C(F)(F)F)cc(=O)c2cc(C)ccc21 12222078 KWNFGKMOBZCFNW-HUUCEWRRSA-N 394.437 4.366 0 40 GIAB Cc1ncc(-c2ccncc2)c(-c2ccc(CNC(=O)c3c(C)noc3C)cc2)n1 12222755 GXWVJABBDAXJSI-UHFFFAOYSA-N 399.454 4.049 0 40 GIAB Cc1cccc(CC(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12254217 MMWQTCZZKHQISD-HXUWFJFHSA-N 386.499 4.219 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(F)cc1F)O[C@@H](C)C2 12586198 QHPLFDUNBDIBCQ-RYUDHWBXSA-N 376.403 4.126 0 40 GIAB O=S(=O)(N[C@H]1CCSc2c(F)cccc21)c1ccc(Cl)cc1F 12740173 WVCBFCKTQLIMQD-ZDUSSCGKSA-N 375.849 4.134 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12850713 LZVQTVWKMCVBBF-GFCCVEGCSA-N 398.406 4.138 0 40 GIAB CCCc1ccc(NC(=O)[C@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)cc1 12879137 SAMLQIXNRRCZLM-KNQAVFIVSA-N 380.513 4.168 0 40 GIAB CC(C)c1ccc(NC(=S)N2CCCN(CCc3ccncc3)CC2)cc1 13692533 FSNBJBAIGNLKGG-UHFFFAOYSA-N 382.577 4.152 0 40 GIAB O=C(NCCCOc1ccccc1F)c1ccccc1C(=O)c1ccccc1 14319998 KQTFJBFOOVCFLB-UHFFFAOYSA-N 377.415 4.256 0 40 GIAB Cc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1ccco1)C3 14607710 PAAMKHGPWCKNKP-ZDUSSCGKSA-N 378.819 4.259 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1C 18699591 NOSVEAUOTQBECT-UHFFFAOYSA-N 386.249 4.204 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)c2c(C)noc2C)n1 19239733 ZHPAICIFRNQWST-IBGZPJMESA-N 391.475 4.128 0 40 GIAB N[C@@H]1CCc2nc(-c3ccncc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 19330746 VVBCQITZYZRPSU-CQSZACIVSA-N 385.393 4.117 0 40 GIAB CCn1ccc(C(=O)N2CCC(c3cc(-c4ccc(F)cc4)cc(C)n3)CC2)n1 19690555 YFPHRGHOKIMKNX-UHFFFAOYSA-N 392.478 4.432 0 40 GIAB Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)c1 19772143 STJJMRGHVVVTAJ-GOSISDBHSA-N 375.472 4.493 0 40 GIAB CC(C)n1c(SCC(=O)NC2CCCC2)nnc1-c1cc2ccccc2o1 20171751 WYRLHDWGPZGCBI-UHFFFAOYSA-N 384.505 4.423 0 40 GIAB CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccccc3)sc2c1 20411517 WBAROJWVOFVXHA-UHFFFAOYSA-N 384.457 4.271 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)c1C 20491393 OCEAVVMDIVBRJM-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1occc1CS(=O)(=O)c1ccccc1 22019701 OGKJZLVMZRSYTM-UHFFFAOYSA-N 376.817 4.126 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2cccnc2)no1)C(Cl)(Cl)Cl 22464268 BGCSJEZAKJZVSF-UHFFFAOYSA-N 383.622 4.107 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 23140985 KMRSESDIAWROFS-UHFFFAOYSA-N 386.452 4.026 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCN(Cc2nc3ccccc3s2)CC1 23908745 QVTRCEXPWFUXIQ-UHFFFAOYSA-N 377.469 4.001 0 40 GIAB Cc1ccc(SCCNC(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1C 26244464 QRJKYWNEBLMXFO-HXUWFJFHSA-N 385.529 4.383 0 40 GIAB CC(C)(CNC(=O)CCc1c[nH]c2ccccc12)N1CCc2ccccc2C1 29160981 AJOJJICPGJZRGM-UHFFFAOYSA-N 375.516 4.054 0 40 GIAB COC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 32072815 JIFGBVXBFMTGCJ-MRXNPFEDSA-N 381.457 4.452 0 40 GIAB COc1ccc(CC(=O)NC(C)(C)c2ccc(Br)cc2)cc1F 32398742 AZRQXBWGCMFRKE-UHFFFAOYSA-N 380.257 4.191 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624093 AWYFSOGIPVWKCX-GOEBONIOSA-N 384.549 4.476 0 40 GIAB CCCn1c2ccccc2c2nnc(SCc3nnsc3Cl)nc21 32778397 VPNPMDYIJMPVGO-UHFFFAOYSA-N 376.898 4.187 0 40 GIAB O=C(c1cc2c(s1)CCCCCC2)N1CCC[C@H](c2nnc3ccccn23)C1 32830512 DWUTXUJFPAYVNT-KRWDZBQOSA-N 394.544 4.470 0 40 GIAB CN(C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)[C@@H]1CCc2ccccc21 32908501 OQVLWWHWSBIJIR-AEFFLSMTSA-N 386.904 4.289 0 40 GIAB O=C(CSCc1cc(=O)c2cc(F)ccc2[nH]1)Nc1ccc(F)c(Cl)c1 33064213 WDPRLVAPFSNODJ-UHFFFAOYSA-N 394.830 4.332 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(OC)cc2OC)c1 36357671 ZITCUQQCFAIDBQ-KRWDZBQOSA-N 379.416 4.022 0 40 GIAB COc1cccc([C@H](CNC(=O)c2sc(C(C)C)nc2C)N2CCCC2)c1 40093795 BRQMIMOMTFLMTB-SFHVURJKSA-N 387.549 4.150 0 40 GIAB COc1cccc(O[C@H](C)C(=O)NCCSCc2ccccc2Cl)c1 44885472 IYVXSNGVQDAHJU-CQSZACIVSA-N 379.909 4.166 0 40 GIAB CCc1ccc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)cc1 46058027 HHYFDCUTTUVIGI-UHFFFAOYSA-N 388.514 4.112 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 59294442 OSRWGVLCQWBONF-WYMLVPIESA-N 387.483 4.350 0 40 GIAB Cc1ccc(C(=O)N2CCN(C(=O)c3sc4ccc(F)cc4c3C)CC2)cc1 59984648 ZYFRPKLATQVKQI-UHFFFAOYSA-N 396.487 4.255 0 40 GIAB CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12 67913895 XFCLFWWTDWKJAH-MUXJXQBTSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro Fc1ccccc1OCCc1cc([C@@H]2CCN(CCc3ccccc3)C2)n[nH]1 72371232 AXKZRKDADXLYHU-LJQANCHMSA-N 379.479 4.202 0 40 GIAB Cc1c(C(=O)Nc2cccc(Cl)c2N(C)C)nnn1-c1ccccc1Cl 78413573 LSJZMAUPLQBGNC-UHFFFAOYSA-N 390.274 4.201 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cs2)cc1 80355575 KIUDTBKZFHSVBM-FQEVSTJZSA-N 394.496 4.418 0 40 GIAB CN(C)c1cccc([C@H]2CCCN2C(=O)c2noc(-c3cc(F)ccc3F)n2)c1 83855367 ONBJJKTUQVDWDC-GOSISDBHSA-N 398.413 4.058 0 40 GIAB COc1ccccc1CC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(C)c1 89669157 RWWAWXNSIIKSIE-HSZRJFAPSA-N 389.495 4.309 0 40 GIAB CCc1cccc(NC(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)c1 96227279 PGDJIFZZRJJXMP-DENIHFKCSA-N 381.451 4.271 0 40 GIAB C[C@@]12C[C@H](NC(=O)N1CCc1ccccc1)c1cc(Br)ccc1O2 101092205 MVDAMVYKBUMGJQ-QFBILLFUSA-N 387.277 4.257 0 40 GIAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccn1 101115278 VFVLWHDKTBYUNI-MQFRRQCYSA-N 380.447 4.325 0 40 GIAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2ON1c1ccccc1 101130384 KQRUZMIDWXROHC-VABKMULXSA-N 398.462 4.042 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@H]2c2ccc(O)cc2)C[C@@H](c2cccs2)C1 102742392 XLBOTEOPWNUTTI-DIFFPNOSSA-N 380.429 4.466 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccccc2n1)c1cc(=O)[nH]c2ccccc12 206900130 RRNKLFAZPAEGNO-UHFFFAOYSA-N 380.407 4.095 0 40 GIAB Cc1ccccc1[C@@H]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCS1 219277185 LCVLXTGONWFEPT-OEAKIKGJSA-N 381.497 4.444 0 40 GIAB CCSc1nnc(NC(=O)CSCc2c(F)cccc2Cl)s1 223194884 KNPSVHRPNKLDIX-UHFFFAOYSA-N 377.919 4.315 0 40 GIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223450576 UPYCXGLJXZRHCB-VQTJNVASSA-N 377.517 4.032 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 223807435 RBDZKKKPHSVJGH-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CC 224197403 XTFCXVZTOYUBMC-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224210287 HOSIVSCZUCBBJF-QGZVFWFLSA-N 388.533 4.047 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224740851 NCFPHXKNLGESRO-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(C)cc1I 225013134 OEGDMSPHEXURBW-UHFFFAOYSA-N 381.213 4.169 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225094395 UOAWSMUEMVBEPS-MOPGFXCFSA-N 398.572 4.419 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225096886 HAYSBOVFARMCJJ-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CCSc1nnc(NC(=O)c2ccc(CN3CCCCCC3)cc2)s1 225110223 OHETXKOWHGTSGS-UHFFFAOYSA-N 376.551 4.278 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225128899 CNFHTDYLWBTSTB-VQTJNVASSA-N 396.531 4.014 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NC[C@@H](C)c1ccccc1 225139080 BXZXGZJQOQXCRR-OSVNEOKWSA-N 388.467 4.279 0 40 GIAB COc1ccccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 225367934 WOLYIHZNZYHMRL-UHFFFAOYSA-N 393.314 4.283 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1 225477359 UKFCMGVDUDEFRM-IBGZPJMESA-N 398.572 4.337 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225554988 OKSGSZKORGSLRZ-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CC(C)Oc1cccc(NC(=S)NCc2ccccc2CN2CCCC2=O)c1 225652851 WQHXWRRPYQFPKL-UHFFFAOYSA-N 397.544 4.083 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)CCC(C)CC1 225720162 GBXZRZWNWUAECI-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225735485 LLBUMVHLSCMJGW-OAHLLOKOSA-N 399.800 4.117 0 40 GIAB O=C(O)c1cc(Cl)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344372 COJWZRCMYRVSIX-UHFFFAOYSA-N 398.587 4.186 0 40 GIAB O=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 257314311 UWIYIIODIBEINT-UHFFFAOYSA-N 393.414 4.132 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)nc1 260759295 FYBOVJHZYROGGX-CDHQVMDDSA-N 375.501 4.165 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCCCCC1 260814743 NAJGKECIIYGSLR-IBGZPJMESA-N 388.552 4.475 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4cccc(F)c4)C2)OC3)cc1 306135868 PDHWPWCQPBOVID-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O 409130496 HWARYXFVSNXLSL-LDADJPATSA-N 387.432 4.087 0 40 GIAB Cc1cc2c(c(=O)n1C)[C@H](c1ccc(-c3nc4ccccc4s3)o1)CC(=O)O2 524733002 KRWIMLBMYXILNR-LBPRGKRZSA-N 392.436 4.004 0 40 GIAB CCn1ccnc1[C@H]1CCCCN1C(=O)Nc1ccc(C(F)(F)F)nc1C 549008724 BSLCFYWRUPJSLD-CQSZACIVSA-N 381.402 4.384 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CC(C)(C)[C@@H]1c1nccn1C 562898095 AWLYREBKNWJVHI-FQEVSTJZSA-N 389.503 4.329 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC2(CCOCC2)[C@@H]1c1ccccc1 567706735 KUAGETCJDQAHRA-QFIPXVFZSA-N 389.499 4.274 0 40 GIAB Cc1nn(CCNC(=O)Nc2c(F)cccc2F)c(C)c1-c1cccs1 575612442 FHKMLYCRZILADK-UHFFFAOYSA-N 376.432 4.328 0 40 GIAB CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCCCC(=O)O 583439921 YMDDELUTDBQEMT-SFTUBCPTSA-N 382.541 4.255 0 40 GIAB Cc1nc(COCC[C@@H]2CCOC23CCN(Cc2ccco2)CC3)cs1 585103561 BRHOTCZZEWZNEM-QGZVFWFLSA-N 376.522 4.023 0 40 GIAB O=S(=O)(NC[C@@H](c1ccco1)c1cccs1)c1ccc2c(c1)CCCC2 585146829 WLHGBOUUUJUTPS-SFHVURJKSA-N 387.526 4.330 0 40 GIAB Cc1ccccc1[C@H]1CN(CC[S@@](=O)c2cc(Cl)ccc2Cl)CCO1 610217883 VXVDQUCGDYEMGH-IQGLISFBSA-N 398.355 4.483 0 40 GIAB CC1(C)CN(C(=O)c2cc(C3CC3)no2)c2ccc(Br)cc2O1 622986984 OQOQJMJCFZAYHW-UHFFFAOYSA-N 377.238 4.132 0 40 GIAB C[C@@H]1CCCc2ncc(C(=O)N[C@H]3CCC[C@@H](c4nc5ccccc5[nH]4)C3)n21 650123617 PWMZNTOZZTYVHJ-OAGGEKHMSA-N 377.492 4.113 0 40 GIAB CCCc1noc2nc(CC)cc(C(=O)N3CCC[C@@H](Cc4nccs4)C3)c12 1638595996 FSNNNVLZRHZDQG-AWEZNQCLSA-N 398.532 4.289 0 40 GIAB O=c1n(Cc2ccccc2)c2cc(Br)cnc2n1Cc1ccccc1 639252 USMYUDYWZVCJIZ-UHFFFAOYSA-N 394.272 4.057 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 894312 DYQBMKQHEZJTLG-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCN(CC)C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3 1332753 PZBXBTIPNIHTTB-UHFFFAOYSA-N 375.563 4.408 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2Cl)c1 1343651 HYBJQQKRUSSXCX-GOSISDBHSA-N 385.851 4.178 0 40 GIAB CCSc1nc(NC[C@@H]2CCCO2)c2c3c(sc2n1)COC(C)(C)C3 2368026 DXMZFAFGWDRMCQ-NSHDSACASA-N 379.551 4.246 0 40 GIAB CC1=Nn2c(nnc2C(F)F)S/C1=C/c1cc(Br)cs1 2766559 SKMRBIDSNMKSPK-FPYGCLRLSA-N 377.239 4.411 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1C 3474641 NAMMXLQWJVWXIK-UHFFFAOYSA-N 390.439 4.104 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3ccc(C)cc3C)cs2)cc1 4570906 NEPFVWVDFHXZRT-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(C)cc2)C[C@@H]1c1ccc(OC)cc1 4816561 BKEYSSJEDPNGOO-RTWAWAEBSA-N 390.487 4.463 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Nc2cn(CCOC)c3ccccc23)cc1 5266506 WVKLNSFNJFIEBH-UHFFFAOYSA-N 381.432 4.108 0 40 GIAB COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCCC3)nc3ccccc32)cc1 6038529 MWNOKJIXLSOJHM-HNNXBMFYSA-N 381.501 4.137 0 40 GIAB CC(C)(C)c1ccc(CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1 6219426 MJAXBPNKPZUYKJ-FQEVSTJZSA-N 375.472 4.129 0 40 GIAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(C)c1 6331082 MIWVLHDKLDMGEQ-UHFFFAOYSA-N 397.953 4.016 0 40 GIAB Cc1nnc(S/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C(=O)O)[nH]1 6334530 RPGIYUKKDQIUCB-YVLHZVERSA-N 382.489 4.355 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2 6551998 FFDPLNDHHWJLQC-UHFFFAOYSA-N 389.835 4.296 0 40 GIAB COc1ccc(Cc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1 6760294 XFXDHYYUEJOIET-UHFFFAOYSA-N 397.482 4.344 0 40 GIAB CC(C)Cn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1 6810759 ZDYGCCFTRHKDFQ-UHFFFAOYSA-N 398.517 4.400 0 40 GIAB CCNc1c(NC(=O)c2ccc(OCC)c(OCC)c2)c(=O)oc2ccccc12 6823456 DKDRVKNLATYQHA-UHFFFAOYSA-N 396.443 4.275 0 40 GIAB COC(=O)c1cc(CSCC(=O)N[C@H](C)c2ccc(C)c(C)c2)oc1C 7147323 SBWRRTZZZNMUEF-CQSZACIVSA-N 375.490 4.102 0 40 GIAB O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F 7214287 VZOZGXUJAYJHAC-SFHVURJKSA-N 394.471 4.417 0 40 GIAB CCCc1nnc(S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)O)[nH]1 7342362 PHJUWQLSSLJEAC-YBEGLDIGSA-N 375.494 4.415 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(F)cc3)sc2n1 7604255 QUKJTLJHIFQDGZ-UHFFFAOYSA-N 388.493 4.405 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 7717867 BUOLYRKSJWPCKR-QVKFZJNVSA-N 396.487 4.071 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 8840723 JXVGGRKLPBJTQP-UHFFFAOYSA-N 392.908 4.220 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1 8961291 XFZPFQPRTLHLSZ-UHFFFAOYSA-N 394.452 4.462 0 40 GIAB CCc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc1 9225431 IVQUEJRMLDEYDQ-UHFFFAOYSA-N 389.434 4.362 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)C1=NN(c2ccccc2)C(=O)CC1 9548053 BQRIZGZAVITUHM-UHFFFAOYSA-N 397.478 4.118 0 40 GIAB COc1ccc(-c2noc(CNc3cc(OC)c(OC)cc3Cl)n2)cc1 11102012 XTHFOPCUCUCLSN-UHFFFAOYSA-N 375.812 4.028 0 40 GIAB C[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(F)cc1 11399719 MDQYUJIRZYAOAH-JTQLQIEISA-N 386.648 4.498 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(CC)cc2)cc1 12062747 CILFIXFLELZWIQ-OAHLLOKOSA-N 395.459 4.494 0 40 GIAB Cc1cccc(-n2c(SCC(=O)N3CCC3)nnc2-c2ccc(Cl)cc2)c1 12538280 ACDJKPDDPCSJRC-UHFFFAOYSA-N 398.919 4.221 0 40 GIAB O=C(Nc1nc2c(s1)CCCC2)c1csc(COc2ccc(F)cc2)n1 12823761 INIPNDDOLLSYPU-UHFFFAOYSA-N 389.477 4.449 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12852991 BGMSIZZOLFKIKU-WBMJQRKESA-N 378.881 4.044 0 40 GIAB CSc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 12981113 ZRCOMDWSQDXWFK-LJQANCHMSA-N 398.528 4.345 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(OC(C)C)c(OC)c1)O[C@@H](C)C2 12998191 WYKTWSLPSDOPTJ-AWEZNQCLSA-N 385.460 4.457 0 40 GIAB CC(C)c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)cc1 13013060 GWPAUPBFDQPAHG-UHFFFAOYSA-N 375.398 4.436 0 40 GIAB C[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccco1 14246164 PQWRMEJJICNUGH-ZCFIWIBFSA-N 379.073 4.357 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl 14249062 PFVKXUNXDZTISC-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB CN(C(=O)CSc1nnc(NCCc2cccs2)s1)C1CCCCC1 14703604 JZNNTVOEWFKLFH-UHFFFAOYSA-N 396.607 4.137 0 40 GIAB CN(CC(=O)N1CCC(c2ccccc2)=N1)Cc1cccc(Cl)c1Cl 15299649 GZCQKECEQQNROV-UHFFFAOYSA-N 376.287 4.062 0 40 GIAB C[C@H](NC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc2c(c1)OCCO2 18891932 GVUVKBRKZDCFOS-QMMMGPOBSA-N 387.650 4.304 0 40 GIAB CCn1cc(-c2cc(NCC3(c4cccc(C)c4)CCOCC3)nc(C)n2)cn1 19717965 AWAGPEIZLSSQFQ-UHFFFAOYSA-N 391.519 4.137 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 19931436 RZSIBPDJBBRNAB-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1 20143322 CAKOGCZPOOQBLJ-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB COc1ccc(C(C)=O)cc1COc1ccc(I)cc1 20310697 NJCIHROAOOUJAM-UHFFFAOYSA-N 382.197 4.081 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 20722654 AOUBSFGZKLALMD-AWEZNQCLSA-N 395.484 4.494 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)c1 20840324 MEKKCGRWBNQMFD-UHFFFAOYSA-N 392.406 4.325 0 40 GIAB c1ccc(C(c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22463243 ORAUEDBBTFLQSK-UHFFFAOYSA-N 386.495 4.323 0 40 GIAB in-man O=C(CCCc1nc2ccccc2s1)Nc1ccccc1N1CCCC1=O 22748271 UBPITLDSTNDBKX-UHFFFAOYSA-N 379.485 4.385 0 40 GIAB Cc1sc2ncn(CCC(=O)N[C@H](CC(C)C)c3ccccc3)c(=O)c2c1C 23100139 RCHUWYSHCYXGLX-GOSISDBHSA-N 397.544 4.369 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cnc2onc(C(C)C)c2c1)Cc1ccccc1 23197789 KAQNZSVWELPWJB-LJQANCHMSA-N 394.519 4.029 0 40 GIAB C[C@H](NC(=O)CSCCOc1cccc(Br)c1)c1ccccc1 24066702 COQSRRHITCPDSY-AWEZNQCLSA-N 394.334 4.439 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cnc3ccccc3c2)cc1 24924459 WRKHRTBZCDEDRE-UHFFFAOYSA-N 389.484 4.493 0 40 GIAB C[C@@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@@H](C)O1 25460613 GEDIGRSEOACYJL-HUUCEWRRSA-N 386.546 4.198 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@H]2OC(C)=O)C1 25542272 HEWMFRQFEUGQOK-BLBAEXIBSA-N 390.520 4.072 0 40 GIAB COC(=O)C[C@H](NC(=O)N[C@@H](C)c1ccccc1F)c1ccccc1Cl 29330126 QPXNBLHCCDNXAF-SJCJKPOMSA-N 378.831 4.144 0 40 GIAB Cc1ccc(-c2nc(CSc3nnnn3CCc3cccs3)cs2)o1 30923288 FLYDIMURLDJECF-UHFFFAOYSA-N 389.531 4.295 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c1C 31152867 AUDPRQFZZXGGEY-GOSISDBHSA-N 382.460 4.154 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1oc2ccccc2c1C)N1CCCC1 32721286 KKYIXNFCQMIOGD-LJQANCHMSA-N 378.472 4.317 0 40 GIAB O=c1cc(CN(Cc2ccco2)Cc2cccs2)nc2ccc(Cl)cn12 32759236 CRZMUWYHTDUUNJ-UHFFFAOYSA-N 385.876 4.205 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 32796865 FISCAEYZAYHKGX-HXUWFJFHSA-N 376.435 4.398 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccnn2Cc2cccs2)c1 32987938 UFRVYPVVXJHJHH-UHFFFAOYSA-N 392.278 4.016 0 40 GIAB O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc(Br)c1 34379500 LQZMMKYOPZMDSZ-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1cccc(C(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)c1OC 36392034 CYZAZBKOCQQDPO-UHFFFAOYSA-N 392.455 4.438 0 40 GIAB Cc1cc(C(=O)NCCc2ccccc2)c2c(C)nn(-c3ccc(F)cc3)c2n1 36615956 BTKPPYVDUPEPAL-UHFFFAOYSA-N 388.446 4.149 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)cc1 40119737 VIPRXZNMILIUGD-UHFFFAOYSA-N 396.878 4.282 0 40 GIAB CCC(CC)N(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C1CC1 40142117 IVJGVYBLOCQADF-INIZCTEOSA-N 392.565 4.043 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ncnc3ccccc23)C1=O 40158910 MJKSHSMPSFHZMV-SFHVURJKSA-N 395.459 4.083 0 40 GIAB Cc1cc2nnc(S[C@H](C(=O)NC3CCCC3)C(C)C)n2c2ccccc12 42951575 JMKWYILPBVBUHC-IBGZPJMESA-N 382.533 4.366 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)c2cccc(N(C)C)c2)CC1 43991204 XYFZGSJETXOEQX-UHFFFAOYSA-N 397.588 4.117 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@H]1COc2ccccc2C1 45130007 ZQNAKVJIQBIRDI-HNNXBMFYSA-N 378.394 4.098 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 45621550 ORRPXKZMICSMGJ-IBGZPJMESA-N 395.547 4.276 0 40 GIAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 47156160 SHWOFCKJAFTMBF-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB CN(Cn1nc(-c2ccco2)n(C)c1=S)[C@H](c1ccccc1)c1ccccn1 48275272 WNGPHXJCRKALTO-LJQANCHMSA-N 391.500 4.285 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1C(=O)Nc1ccccn1 48350466 UBFWVDQBOPVFMX-AWEZNQCLSA-N 379.247 4.023 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)c(OC)c1OC 49548522 GVKNLSPMTNMWTR-MRXNPFEDSA-N 393.443 4.081 0 40 GIAB C[C@H](NC(=O)COc1cccc(F)c1)c1cccc(OCc2ccccn2)c1 53323997 KPNBROYRJKQMKR-INIZCTEOSA-N 380.419 4.056 0 40 GIAB COC(=O)Nc1ccc(CNC(=O)c2ccccc2C(=O)c2ccccc2)cc1 53595693 DOGWCSCBLQPFBA-UHFFFAOYSA-N 388.423 4.026 0 40 GIAB COc1ccc(OC)c(NC(=O)CNC(c2ccccc2)c2ccccc2)c1 57364134 RBSWBMCQCKXEHK-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)NCc2ccc([C@@H](C)O)cc2)cc1OCC 58183463 ZPGFHIGYFYLWQV-HZPDHXFCSA-N 386.492 4.098 0 40 GIAB COc1cc(Nc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc(OC)c1 64471961 WRESNSUITDOOEU-UHFFFAOYSA-N 395.434 4.371 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(NC3CCCC3)nc2)cc1 72213968 ATJMIUGPNQFLHN-FQEVSTJZSA-N 385.533 4.270 0 40 GIAB O=C(C1CCCC1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371377 DBMMBXIYZMPOPL-MRXNPFEDSA-N 387.911 4.191 0 40 GIAB CCOc1ccc(NC(=O)NC[C@H](c2cn(C)c3ccccc23)N(C)C)cc1 77171676 KGJWFRRSOZZQPY-OAQYLSRUSA-N 380.492 4.001 0 40 GIAB CC(=O)Nc1ccc(NC(=O)N(CC(C)C)C[C@H](O)c2ccc(F)cc2)cc1 79015112 BTNXUIFMUNEVCT-FQEVSTJZSA-N 387.455 4.008 0 40 GIAB O=C(C[S@](=O)Cc1csc(-c2ccc(F)cc2)n1)NC1CCCCCC1 84421677 KAYKEAIBGTUTSZ-SANMLTNESA-N 394.537 4.037 0 40 GIAB O=C(NCCc1nc2c(s1)CCCC2)c1cc(-c2cccc(Cl)c2)no1 89774684 FFEKDUAODDLZSY-UHFFFAOYSA-N 387.892 4.303 0 40 GIAB O=C(NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccsc1 90591606 VZNXJXJPWFDTKE-UHFFFAOYSA-N 398.919 4.257 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)N(Cc1ccoc1)Cc1cccs1 90612211 SHKJITDNDVHNJE-UHFFFAOYSA-N 391.514 4.358 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 98212638 KGNDXQMFWPNHDU-UHFFFAOYSA-N 394.906 4.437 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@H]2C1 136534937 JZWQBMZRXTYFCU-PMACEKPBSA-N 388.467 4.401 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1cc(C)cc(C)c1 219550733 CAELSZYEMUUJFG-OXJNMPFZSA-N 383.488 4.498 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 219687932 MWEAXRZMYPUYRY-GJZGRUSLSA-N 392.293 4.109 0 40 GIAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590153 GFEYHABLQHPKEU-HKJPBSJPSA-N 375.881 4.039 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222663269 GGJYCTMNLHCDKA-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 222777591 GTNCPPKTHRKVIG-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 222983980 QZTPRDUCXVQFAR-SFHVURJKSA-N 386.536 4.075 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 223199387 JQSOSAYKQJKEDC-KGLIPLIRSA-N 377.868 4.310 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1ccncc1 223483855 ZZXSUBWLVOTKPB-IRXDYDNUSA-N 386.933 4.364 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223680716 BLRNXTATVNVTGL-LJQANCHMSA-N 396.531 4.051 0 40 GIAB COc1ccc(CCNC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1OC 223763868 MBWYZGKCYRLOJT-QGZVFWFLSA-N 385.504 4.262 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224178358 VSHYHDNZQCUJFI-HXUWFJFHSA-N 380.532 4.117 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccc(Cl)cc1 224497534 ODIPSQDSQLBPIH-LJQANCHMSA-N 389.879 4.227 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(F)(F)F)c2)cc1Cl 224954027 FMKONNFOPDNNEK-UHFFFAOYSA-N 379.787 4.193 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 225015987 ISAYUBFLPQUUSU-GOSISDBHSA-N 382.504 4.361 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225092968 SUJUDQPMFJRRRR-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1 225336550 BCRZTMJDYQGDOS-SFHVURJKSA-N 389.517 4.201 0 40 GIAB COc1cc2c(cc1S(=O)(=O)NCCCc1ccc(Cl)cc1)CCCC2 225337143 NRDYFPJIRSEUSY-UHFFFAOYSA-N 393.936 4.139 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)ccc1OC 225753532 YRZFQMCASZBUHD-UHFFFAOYSA-N 397.471 4.331 0 40 GIAB COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4Cl)OCC[C@@]31C2 257259184 KXFMAEFBJJTKOH-GETAXMSVSA-N 391.939 4.375 0 40 GIAB CC(=O)N(C)Cc1cc([C@H]2CC[C@H](CN(C)Cc3cccc(C)c3)CC2)nn1C 257308911 TYSCUGVXUSBVIP-AQYVVDRMSA-N 396.579 4.113 0 40 GIAB Cc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@H]2[C@H](O)C(F)(F)F)c(Cl)c1 408562789 CFVGYSKRUDBMNY-RCBQFDQVSA-N 388.817 4.332 0 40 GIAB CCOc1ccc(-c2[nH]c(=Nc3ccccc3OCC)sc2CC(=O)O)cc1 408880480 HZZWSSQZWZVRJL-UHFFFAOYSA-N 398.484 4.400 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C)cc1C 408988316 HPPBTOQKFMRERZ-HXUWFJFHSA-N 379.460 4.081 0 40 GIAB O=C(c1cnns1)N1C[C@@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 560458372 DAAXIVIPOVAQKX-AWEZNQCLSA-N 397.422 4.083 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(C)cc(C)n2)sc(C)c1C 873413 GEHUVGQMJSPGEZ-ZDUSSCGKSA-N 393.534 4.068 0 40 GIAB Cc1cc(OCc2nnc(SCC(=O)N3CCCC[C@@H]3C)o2)ccc1Cl 905460 SRCAWTJGRXKITO-ZDUSSCGKSA-N 395.912 4.104 0 40 GIAB CCc1ccc2[nH]c(=O)c(CN(C(=S)NCC(C)C)C3CCCC3)cc2c1 924181 FFBONNHAVKIDOA-UHFFFAOYSA-N 385.577 4.366 0 40 GIAB Fc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc32)cc1 1360776 JAPHUPGWRXEQNB-HSZRJFAPSA-N 399.473 4.207 0 40 GIAB CCCCC[C@@H]1C[C@H](CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 2208379 USYPSOXZEGPBPI-CHWSQXEVSA-N 382.913 4.055 0 40 GIAB Cc1ccc(-c2c(NC(=O)C(C)C)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2221234 OLIYUQLEPWFOCR-UHFFFAOYSA-N 375.472 4.419 0 40 GIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccccc2)cc1 2313818 UNYCMZIYIDXCQK-FYYLOGMGSA-N 386.451 4.428 0 40 GIAB CCCSc1nc2sc3c(c2c2nnc(SC)n12)CC(C)(C)OC3 2409348 ZORASLNIXKMWSF-UHFFFAOYSA-N 380.564 4.414 0 40 GIAB Cn1c(SCC(=O)c2cccc(F)c2)nnc1-c1cc(Cl)nc(Cl)c1 2570652 VSBVWZPUDQNSGP-UHFFFAOYSA-N 397.262 4.298 0 40 GIAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccccc2)CC1 3244555 GNPZHODGYHZFMX-UHFFFAOYSA-N 383.451 4.457 0 40 GIAB CCc1cccc2c(C(=O)CSc3nncn3-c3ccc(OC)cc3)c[nH]c12 3361954 LWOBFMPBXUSVTJ-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4cccnc4)nn3)sc2c1 4358169 XVGVULMGZFZWRL-UHFFFAOYSA-N 393.497 4.188 0 40 GIAB COc1ccc(-c2noc(CN(C(=O)c3ccco3)C3CCCCC3)n2)cc1 4512664 FINLAFZGLFJPBC-UHFFFAOYSA-N 381.432 4.313 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O 4695106 QZQRSZFOOVLCTO-BJMVGYQFSA-N 376.659 4.253 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nncn1-c1ccccc1F 4890780 FOKINZXAWAZFJW-HZPDHXFCSA-N 398.507 4.025 0 40 GIAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 5100942 MANDNYIIYXDBCE-KDYSTLNUSA-N 390.464 4.230 0 40 GIAB O=S(=O)(NCCc1csc(-c2cccc(F)c2)n1)c1ccccc1Cl 5166121 ZATSRWCRWLHLPB-UHFFFAOYSA-N 396.896 4.124 0 40 GIAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(OC(F)(F)F)cc1 5244194 WXJTVEVUYXFJRG-UHFFFAOYSA-N 393.361 4.272 0 40 GIAB C[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)NCc1ccccc1 5584757 JONTULTTXDVOSI-AWEZNQCLSA-N 387.526 4.027 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1 5671944 ZUWIPCXCTITEAX-UHFFFAOYSA-N 381.213 4.332 0 40 GIAB COc1ccc(OCCCC(=O)NCCOc2cccc3ccccc23)cc1 5744749 VCBJWJWLTMYDRN-UHFFFAOYSA-N 379.456 4.203 0 40 GIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)cc1 6345808 ZVKCRRBWLVCNPU-QGZVFWFLSA-N 396.487 4.253 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c2cccnc12 6610510 OWBWRDSNWOYNDQ-CYBMUJFWSA-N 395.846 4.031 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 6652922 KTDGFFVOHYUJNB-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OC(C)C 6959038 NJCVEOOFLCGTKH-DHDCSXOGSA-N 376.884 4.492 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(C(F)(F)F)n1C 7007623 ZNRBFUQBVKPEBL-UHFFFAOYSA-N 385.367 4.049 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1C1CC1 7617634 MPMMIYNWTYDTRT-OAHLLOKOSA-N 392.528 4.308 0 40 GIAB Cc1c(Br)ccc(NC(=O)COC(=O)/C=C/c2ccccc2)c1C 7939904 IQHHJGUYOCYQMJ-DHZHZOJOSA-N 388.261 4.261 0 40 GIAB CCOc1cc2c(cc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1C)O[C@H](C)C2 7987066 FJJIOZDIUWATCA-MVGZEHJDSA-N 397.471 4.386 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C)c1 8049144 NLMOCBZQCRLQRG-KRWDZBQOSA-N 392.455 4.232 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c1 8058909 WKZOVLDDYURZHR-MRXNPFEDSA-N 399.871 4.022 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc12 8073922 GIGJQGYUHAJZCV-UHFFFAOYSA-N 396.516 4.441 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C)ccc2NC(=O)c2cccs2)cc1 8189307 YAPZZXIHCDAMNQ-UHFFFAOYSA-N 380.469 4.499 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(F)c1 8330184 FPQBWVRGLDBDOF-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 8657460 LEDBJVRQCPABLF-NRFANRHFSA-N 398.418 4.255 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nccn2Cc2ccccc2)c1C 8725471 MOVOJJPRPLXJNK-INIZCTEOSA-N 381.501 4.442 0 40 GIAB CCCCN1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8844969 SLAXCVROTITAMJ-GOSISDBHSA-N 377.488 4.231 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc(F)cc1F 9037232 BGCATDOUBGRUDP-UHFFFAOYSA-N 398.434 4.477 0 40 GIAB CCc1nnc(NC(=O)c2ccccc2NC(=O)CCCc2ccccc2)s1 9426438 DWHFTCUYCTWZOV-UHFFFAOYSA-N 394.500 4.314 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NC[C@H]1CCCO1 9477154 OSEHOQHHRZWLFA-NVXWUHKLSA-N 393.512 4.073 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4ccccc4F)c3C2)c(OC)c1 10156811 CKLFZNKCLJYLBS-AWEZNQCLSA-N 380.419 4.250 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(Cl)cc1Cl 11127921 AVWSSOOLUVXSKV-LLVKDONJSA-N 378.259 4.169 0 40 GIAB O=C(CNc1cc(Cl)ccc1Cl)Nc1ccc(N2CCCC2=O)cc1 11549270 CBDQJLFFBWYXFB-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB O=C(CSc1ccccc1C(=O)OCc1ccccn1)Nc1ccc(F)cc1 12399209 IKDACGXHXGNLLH-UHFFFAOYSA-N 396.443 4.309 0 40 GIAB CCc1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1 12789952 MISCCDNARPIYNP-HKWRFOASSA-N 385.427 4.132 0 40 GIAB COc1cc2c(cc1NC(=O)Cn1ccc(C(F)(F)F)n1)oc1ccccc12 12820950 HMZYNASKCHLBBK-UHFFFAOYSA-N 389.333 4.449 0 40 GIAB NC(=O)c1cc(-c2csc(-c3ccc(Br)cc3)n2)ccc1O 13137584 LFFWVRLZAQCVLZ-UHFFFAOYSA-N 375.247 4.044 0 40 GIAB COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)c(OC)c1 13555962 PGZHBLHYJJUQBZ-UHFFFAOYSA-N 398.528 4.304 0 40 GIAB Cc1cc(C)c2nc(NC(=O)COc3ccc(N4CCCC4=O)cc3)sc2c1 16960091 AWJRIMBYOBXILR-UHFFFAOYSA-N 395.484 4.057 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H](C)Cn2cnc3ccccc32)c(OC)c1 19457719 XEQFWPBBDUAFEL-UZLBHIALSA-N 393.487 4.053 0 40 GIAB CCOCc1cc(CN2CCC[C@@](O)(c3ccc(F)cc3)CC2)ccc1OC 19531148 KFEBLTZSODWBGZ-QHCPKHFHSA-N 387.495 4.245 0 40 GIAB Cc1sc2nc(C)n(C3CCN(C(=O)C4CCCCC4)CC3)c(=O)c2c1C 19561178 SGXFBQUNOKBRCY-UHFFFAOYSA-N 387.549 4.127 0 40 GIAB COc1ccc2[nH]cc([C@@H](O)CN3CCC[C@@H](COc4ccccc4F)C3)c2c1 19563203 LXLWQXIHUUKAHK-ZHRRBRCNSA-N 398.478 4.140 0 40 GIAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccco1)c1ccccn1 20714895 OICWFKOBCCNNHE-UHFFFAOYSA-N 378.453 4.340 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCc2ccccc2C1 20732381 DJQJLWWBHBHXRI-GOSISDBHSA-N 385.261 4.114 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2csc(-c3ccsc3)n2)cc1 21599353 DNCJBIXEUHDLBQ-UHFFFAOYSA-N 394.481 4.088 0 40 GIAB Cc1ccc(C(=O)CCC(=O)Nc2cccc(I)c2)s1 22397305 AROATZKHVBCOPW-UHFFFAOYSA-N 399.253 4.263 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 22832905 QUNBRXTYVXXYTL-UHFFFAOYSA-N 375.384 4.312 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)N[C@@H](C)CCC(C)C 22867334 SAPUTGMPOZKLPT-AWEZNQCLSA-N 396.553 4.139 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1csc(-c2ccco2)n1 24658526 FKERXIAVGGNVGQ-UHFFFAOYSA-N 397.500 4.131 0 40 GIAB CCc1ccc(Nc2nnc(SCc3ccc(F)cc3)n(CC)c2=O)cc1 28536906 FFVSUQYJQKDJSQ-UHFFFAOYSA-N 384.480 4.396 0 40 GIAB Cc1c(NC(=O)[C@@H](C)Nc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C 28908386 RSIUIDZPMROFPZ-MRXNPFEDSA-N 392.503 4.047 0 40 GIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 30871609 OUFNADPFJFEFJF-UHFFFAOYSA-N 397.452 4.456 0 40 GIAB C[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(OC(=O)C(C)(C)C)cc1 31545517 QAYOFBVPJIPEAO-CBGDNZLLSA-N 385.504 4.117 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc(Cl)cc1)Nc1cccc(C(=O)NC2CC2)c1 32777654 VRZOKAPPJHIDQU-FQEVSTJZSA-N 397.906 4.008 0 40 GIAB Cc1cc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@@H]3C)n(-c2ccccc2)n1 32789298 BQPGTHXVBFQZDG-ZDUSSCGKSA-N 393.418 4.027 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1 32906468 PBCUIDDOIDVGNP-UHFFFAOYSA-N 397.500 4.358 0 40 GIAB COC(=O)c1ccc(CNC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1 32935978 RKRUGAHHRAVMQG-HXUWFJFHSA-N 384.451 4.343 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 34868536 OWBKRVDSZQUHTB-MAODMQOUSA-N 386.536 4.129 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)c(OC)c1OC 36358408 BQQHWFQOZKGHIN-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccn(C(C)C)n3)c12 36615822 UJPQGZQMUAERAO-UHFFFAOYSA-N 380.477 4.035 0 40 GIAB O=C(Nc1cnn(-c2cnn(Cc3ccccc3)c2)c1)c1ccc(Cl)cc1 36620793 PWBUYSGMYRZODP-UHFFFAOYSA-N 377.835 4.023 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC)c4ccccc34)NC2=S)cc1 39556303 DTBHIUGGMKZJDT-UYRXBGFRSA-N 391.496 4.322 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(COc2ccccc2F)o1)c1cccs1 40108621 MZVUQJYMDNLGJH-INIZCTEOSA-N 388.464 4.092 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(COc2ccccc2F)o1)c1cccs1 40108622 MZVUQJYMDNLGJH-MRXNPFEDSA-N 388.464 4.092 0 40 GIAB O=C(c1cccc2ccccc12)N1CCN(CCSc2ccccc2)CC1 40115308 ABOMKMFQRZRZES-UHFFFAOYSA-N 376.525 4.390 0 40 GIAB O=C(NCc1cccc(Br)c1)c1cc(-c2ccc(Cl)cc2)[nH]n1 40478416 ZOXYWFYAOLDKAQ-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4ccccc4o3)ccc2Cl)C1 45887471 VKVPSEABRCPRNX-ZDUSSCGKSA-N 384.819 4.064 0 40 GIAB Clc1ccc(Cc2nc(CN3CCN(Cc4ccccn4)CC3)cs2)cc1 48057654 VHJBCSRESLYWEU-UHFFFAOYSA-N 398.963 4.100 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)c12 58391634 MCTDIEGJLRYETH-GOSISDBHSA-N 387.443 4.262 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1Cl 71980419 YJWXETZZFTYZIN-FOCKTWCOSA-N 379.884 4.198 0 40 GIAB C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 72309491 OFPUZKIEKLJYCA-AWEZNQCLSA-N 390.480 4.170 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72358728 WWMDMLAQUAGRER-KRWDZBQOSA-N 378.863 4.212 0 40 GIAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)C3CCOCC3)n2)cc1 72384291 LQWYDNBCIUWMOV-FQEVSTJZSA-N 395.503 4.366 0 40 GIAB FC(F)(F)c1cccc(N2CCN(Cc3nnc(-c4cccs4)o3)CC2)c1 78746501 KHJKFNNHHOOPDO-UHFFFAOYSA-N 394.422 4.139 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)C2)cc1 95456656 CBGDQNQOCZSYNO-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB CC(C)[C@H](c1ccccc1)N(C)C(=O)c1ccc(OCc2nccn2C)cc1 95958848 VVBPUWGOCOSEFS-JOCHJYFZSA-N 377.488 4.468 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2ccccc2)c2ccccc23)nc1 96262850 WUAVNSYIZCOIHU-DHLKQENFSA-N 399.494 4.076 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 98211727 WMDNUIWZLWWSRQ-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 102625580 HBHBWRAGHYNPIV-DUXKGJEZSA-N 391.467 4.327 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2 102999257 CPLCIEQZFQUVJY-RGCMKSIDSA-N 390.936 4.225 0 40 GIAB CC1=C=C=C2C(=C1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1 108514814 CHNBGFCZZUMMCK-PKOBYXMFSA-N 387.405 4.397 0 40 GIAB C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108844753 KGHPJNWAPITHMI-ILXVDBEPSA-N 377.575 4.485 0 40 GIAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 222625549 USKPCIBNNHDMKF-JHVJFLLYSA-N 390.512 4.470 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223128803 IBHSVGIJASRSMF-RTBURBONSA-N 398.522 4.317 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)NCCOc1cccc2ccccc12 223540554 XBSYBXPUZJDONH-UHFFFAOYSA-N 393.867 4.131 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2ccc3ccccc3c2)cc1Cl 224142764 JIKMAZDBTVMEIH-UHFFFAOYSA-N 375.877 4.159 0 40 GIAB CCOc1ccc(CCC(=O)NCCOc2ccccc2Cl)cc1OCC 224393874 WNKUGXXWGLDIMI-UHFFFAOYSA-N 391.895 4.265 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225052113 UEDRZNRTRQNNOH-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 225154393 QQFGXSCKRZQZQX-UHFFFAOYSA-N 396.921 4.239 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1 225265598 CWDFYASVUKQZSU-LBPRGKRZSA-N 380.897 4.111 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](C)C(=O)NC(C)C 225477281 DYJJGTWGTJJSIX-SFHVURJKSA-N 384.545 4.029 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1 225576893 VQBHVWUFIRZSLC-QGZVFWFLSA-N 384.501 4.370 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 225882674 MLDSLPDAZGSVKO-MRXNPFEDSA-N 380.488 4.111 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 242841268 FWDJRORNNTVANV-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB Cc1ccc2nc(O)c(CNc3ccc(N4CCN5CCC[C@H]5C4)cc3)cc2c1 253503787 SHVCWQOOFXZCAR-QFIPXVFZSA-N 388.515 4.145 0 40 GIAB C[C@]1(O)CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccccc1 257232791 GMLKFKOTZBFTFE-FPOVZHCZSA-N 385.847 4.131 0 40 GIAB CCCC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)CC1 257238218 HKAOCZSQDBIVDZ-UHFFFAOYSA-N 398.572 4.455 0 40 GIAB Cc1cncc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257245417 IPJQBSMSVILUOQ-INIZCTEOSA-N 377.444 4.123 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257261831 LIYJKHAMFZCNPI-QGZVFWFLSA-N 396.466 4.202 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260812536 FPZXERFFMVDAOV-GCJKJVERSA-N 376.541 4.474 0 40 GIAB Fc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5nccs5)C4)nn3c2)c1 306125645 CWUKYZAUDKZRIX-QGZVFWFLSA-N 393.491 4.372 0 40 GIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(C(C)C)C3=O)o2)c(C)c1 409023485 DZSGHWSJHFBATF-LICLKQGHSA-N 385.441 4.486 0 40 GIAB CC[C@@H](NC(=O)N1CCCn2c(cc3ccccc32)C1)c1c(C)nn(C)c1C 672905198 VFKVKIIZXAVLKP-LJQANCHMSA-N 379.508 4.058 0 40 GIAB O=C1C[C@@H](Cc2ccc(F)cc2)C(=O)N1CCCOc1cccc2ccccc12 1188830129 DUAJVZYEPDDOCM-LJQANCHMSA-N 391.442 4.366 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccncc4)nn3C)cn2)cc1 1525669339 NXLOIJHFCSVBAU-UHFFFAOYSA-N 385.427 4.230 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)n(C)n1 1615159335 UJKOSPBDEPHWKW-QHCPKHFHSA-N 398.526 4.346 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccccc1 1621628332 HGOGYJDJNYNTAV-JMVFIXPQSA-N 385.529 4.465 0 40 GIAB Cc1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c2c(C)noc2n1 10986369 MZCRTGSSDNPSQX-UHFFFAOYSA-N 393.472 4.302 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1ccc(NC(=O)c2ccco2)cc1 11145424 BCPYZKXRTBRMGF-UHFFFAOYSA-N 387.439 4.262 0 40 GIAB O=C(COc1ccc(Cl)c2cccnc12)Nc1ccc(-n2ccnc2)cc1 51082958 FPFIYLVZEACFHY-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnccn2)c2ccccc21 4504211 XRTWLCBBQLYCFP-UHFFFAOYSA-N 385.423 4.158 0 40 GIAB CCc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1 4935273 WRMCTULXROAEGO-FQEVSTJZSA-N 391.467 4.177 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1 6629868 UAPNJEQFLZCBRK-UHFFFAOYSA-N 389.952 4.238 0 40 GIAB Cc1c(-c2nc3ccccc3[nH]2)c(NC(=O)C(C)C)n(C[C@@H]2CCCO2)c1C 6665258 IRMDLSVXHZNZHK-INIZCTEOSA-N 380.492 4.422 0 40 GIAB Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/SC(=N)NC2=O)cc1 6812443 DRJBUYKKURMUPW-GZTJUZNOSA-N 388.876 4.245 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2ccc(Cl)cc2)cc1 7444510 GZXCAZSAQVTFLD-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB Nn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccs1 8191791 LNDLSQFVAJLNIT-UHFFFAOYSA-N 389.506 4.275 0 40 GIAB CC(C)[C@H](NCC1=NS(=O)(=O)c2ccccc2N1)c1ccc(C(C)(C)C)cc1 60374272 UQRJWMWCXXFAGE-NRFANRHFSA-N 399.560 4.484 0 40 GIAB CC[C@H](CNC(=O)c1cc2c(OC)cc(OC)c(OC)c2[nH]1)c1ccccc1 32804927 MDOBGWJPITUELF-CQSZACIVSA-N 382.460 4.117 0 40 GIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2C 100845980 PELLREOJXCSKJP-ZPHPHTNESA-N 391.290 4.142 0 40 GIAB Nc1nc(SCC(=O)N2CCCCC2)nc2scc(-c3ccccc3)c12 12324506 ZKNZIWYOBGDNSH-UHFFFAOYSA-N 384.530 4.045 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2c(F)cccc2Cl)cc1 100391026 SGKXORNSFXXMSD-USEHDAJUSA-N 397.833 4.370 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3F)on2)cc1OC 47527950 NUEJEAZRYXFQDB-GOSISDBHSA-N 396.418 4.475 0 40 GIAB COc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(OC)c1 23116000 VIGLVSXHVQNUEB-UHFFFAOYSA-N 380.448 4.159 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1c(F)cccc1F)O[C@H](C)C2 12536677 SAUIWTMOCVUBDR-VXGBXAGGSA-N 376.403 4.126 0 40 GIAB Nc1nc(CN2CCc3sccc3[C@H]2c2cccs2)nc2ccccc12 12550968 CXUJLLYGQXCJME-IBGZPJMESA-N 378.526 4.483 0 40 GIAB O=C1[C@H]2CSCN2c2ccc(C(F)(F)F)cc2N1Cc1cccc(F)c1 1384499 JOELMWWFAVZBNM-MRXNPFEDSA-N 382.382 4.271 0 40 GIAB O=C1c2cc3ccccc3cc2C(=O)N1c1ccc(I)cc1 1434581 YEDDMLXYYBHBCI-UHFFFAOYSA-N 399.187 4.245 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1 3296353 DBZWOHKDBMFAAA-GFCCVEGCSA-N 391.265 4.153 0 40 GIAB CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)C3=C(Cl)CCCC3)cc21 55974268 XOTXYUGQVLZHJX-UHFFFAOYSA-N 376.884 4.464 0 40 GIAB O=C1/C(=C\c2ccsc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 35684730 ASTVFDVCOCQDFK-NVMNQCDNSA-N 389.432 4.200 0 40 GIAB CCCCOCCCNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O 2096391 PLHUVYRETQTFMA-UHFFFAOYSA-N 399.487 4.412 0 40 GIAB biogenic C[C@@H](NCc1nnc(-c2cccc(Br)c2)o1)c1cccc(F)c1 58201613 NTFYYNMGUSTXCQ-LLVKDONJSA-N 376.229 4.489 0 40 GIAB O=C(Nc1ccc(F)c(NC(=O)[C@H]2CC=CCC2)c1)c1ccc2c(c1)OCO2 27719891 VAGANJMSAXWCKY-ZDUSSCGKSA-N 382.391 4.102 0 40 GIAB CCSc1nnc2n(CC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2246025 UINXOPZWBISRQD-UHFFFAOYSA-N 394.544 4.448 0 40 GIAB Cc1ccc([C@@H](CC(=O)NCCCN(C)C)c2ccc(OC(C)C)cc2)cc1 2389183 BWWXTWGITFHORH-HSZRJFAPSA-N 382.548 4.372 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(F)c(F)c3)n2)s1 12798890 DHSGCLJQNPCMCZ-UHFFFAOYSA-N 393.440 4.038 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)NCc1ccccc1CN1CCCC1 12896882 IWEOQYJTRAXHBA-UHFFFAOYSA-N 377.315 4.448 0 40 GIAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccc2c(c1)OCCCO2 12803339 MAKJIQHMYQZTOX-QFIPXVFZSA-N 394.496 4.227 0 40 GIAB O=C(O)c1cccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 20143661 ANTODFFQQZSCRJ-UHFFFAOYSA-N 385.375 4.411 0 40 GIAB COc1ccc(Br)cc1CSCCC(=O)Nc1cc(C)on1 12923858 HIPLZWDNEVMNAM-UHFFFAOYSA-N 385.283 4.016 0 40 GIAB C[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)N(C)C1CCCCC1 12967762 XYVCUPJTWOOVAU-INIZCTEOSA-N 385.460 4.195 0 40 GIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc2ncsc2c1 3516860 ANVGAHHDAIVXHS-UHFFFAOYSA-N 377.421 4.248 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1F 13012081 FPTZSMMOHQPCCM-UHFFFAOYSA-N 377.799 4.242 0 40 GIAB Cc1cccc(N2CCN(CC(=O)N[C@@H]3CCCC[C@@H]3C(C)(C)C)CC2)c1C 13323422 IELBWIDOVQTVFT-LEWJYISDSA-N 385.596 4.147 0 40 GIAB CSc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8310546 KRRCRBUSZTXSMS-GOSISDBHSA-N 398.528 4.345 0 40 GIAB COc1ccc(OCc2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc1 6181752 CIHHURIJRRFAPB-UHFFFAOYSA-N 381.379 4.162 0 40 GIAB CCN(CC)C(=S)SCC(=O)c1cc(C)c(C)c(Br)c1O 4380070 KIOVJXGIMKVCGA-UHFFFAOYSA-N 390.368 4.314 0 40 GIAB Nc1nc(CSc2nn(-c3ccccc3)c(=S)s2)nc2ccccc12 18327991 WKMYASYCWQRUFE-UHFFFAOYSA-N 383.527 4.481 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1cc(Br)cs1 65591672 HLIVLUTZQMXTKX-UHFFFAOYSA-N 379.323 4.036 0 40 GIAB c1cncc(CN2CCC[C@@H](c3nc4ccc(-c5cccs5)cn4n3)C2)c1 306131355 KCIMYUMNILFKAU-GOSISDBHSA-N 375.501 4.232 0 40 GIAB C[C@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1cccc2ccccc12 6612415 BJFCOMGEOAPOCN-NSHDSACASA-N 388.217 4.379 0 40 GIAB Cc1cc(C2=NN=C(Nc3ccccc3F)SC2)c(C)n1C[C@H]1CCCO1 6671532 HZYHLUGPYVKCRO-OAHLLOKOSA-N 386.496 4.342 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1ncc(Cl)n1C)CC2 14670758 BSXQQEFSJPAGAI-QFIPXVFZSA-N 397.906 4.238 0 40 GIAB Cc1cccc(NC(=O)CSc2nccn3nc(-c4cccs4)cc23)c1 67290102 NNZKIYXEQJIAPT-UHFFFAOYSA-N 380.498 4.497 0 40 GIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2ccc(F)cc2)cc1OC 7005470 BWWDLOCWYBIBLH-UHFFFAOYSA-N 399.374 4.045 0 40 GIAB CC[C@@H](C)n1c(S[C@H](C)C(=O)NC2CCCCC2)nc2ccccc2c1=O 7237587 LPQUQJDISPIHNM-HUUCEWRRSA-N 387.549 4.297 0 40 GIAB Cc1ccc(Nc2nc(NCC(=O)O)nc(Nc3ccc(C)cc3C)n2)c(C)c1 7498218 MOBHSGPNHJDOQX-UHFFFAOYSA-N 392.463 4.089 0 40 GIAB CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(CC)cc3)sc2c1 408628205 QUILDJFYPVJNAY-UHFFFAOYSA-N 385.514 4.384 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc(-c2ccncc2)no1 71844295 YTKZNTOSCRMURJ-PMACEKPBSA-N 390.487 4.249 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)Nc2cccnc2Oc2cccc(C)c2C)c1 84219280 KHCQQIAQOCOOGB-UHFFFAOYSA-N 396.468 4.494 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2cc(F)cc(F)c2)cc1Cl 72329325 GRTYBTCXIKVEGS-UHFFFAOYSA-N 391.805 4.337 0 40 GIAB COc1ccc(-n2nc(C)c3c2C[C@H](c2ccc(OC)c(OC)c2)CC3=O)cc1 20633134 HWYALZRYCNMUML-INIZCTEOSA-N 392.455 4.119 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)c(C)c1 409374691 WTTHHKIDAQVDPU-LICLKQGHSA-N 398.459 4.426 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(Cc2sccc2C)C(C)C)c1 60040579 OKOGSPZIITXVRB-INIZCTEOSA-N 390.549 4.162 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COc1cccc(NC(=O)c2ccco2)c1 32817759 NMFNXIFWQZDKPK-QGZVFWFLSA-N 392.455 4.048 0 40 GIAB C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1cccc(OC(F)F)c1 32930428 RTQXQJBSCCWILE-LLVKDONJSA-N 384.220 4.470 0 40 GIAB COc1cc(CNc2ccccc2C)cc(I)c1OC 409118473 QLZQEHBBVNFQAL-UHFFFAOYSA-N 383.229 4.229 0 40 GIAB CN1CCN(C(=S)c2cccc(OCc3ccc(Cl)cc3Cl)c2)CC1 408578862 ZYUIFAQCVFJMNS-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CC[C@@H]1[C@@H](N2CCCC2)Oc2cc3c(cc2[C@H]1c1cccc(OC)c1O)OCO3 73316020 UWMPNVWZHCIJMI-RUGFAHKUSA-N 397.471 4.102 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1cccc(F)c1)C2 35289821 UZWUFBOWNSSYPQ-SEJPIABJSA-N 382.479 4.150 0 40 GIAB O=C(CC1CCCC1)NC1CCC(c2nc(-c3ccn4cncc4c3)no2)CC1 562619838 JJJKBYPFTOVYJE-UHFFFAOYSA-N 393.491 4.107 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875292 AXRDOEPQBNLORC-QFIPXVFZSA-N 380.532 4.455 0 40 GIAB CC(=O)N1CCC(N2CCC[C@H]2c2cccc(Cc3ccccc3Cl)n2)CC1 72358197 YHWKFEWQXXFKHX-QHCPKHFHSA-N 397.950 4.474 0 40 GIAB c1ccc(-c2nc(-c3nnc(-c4ccccc4)s3)c(N3CCOCC3)o2)cc1 41154353 CHNRJBPSZVOAGO-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)cc1C 46058018 LOLXALHBRMPAJN-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB CCc1nnc2sc(-c3cc(Cl)cc(Cl)c3Br)nn12 45920156 CEJJFMSWKVRYIJ-UHFFFAOYSA-N 378.082 4.485 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 222402538 RSHYFMWZIVYOCO-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NC1CCCCC1 40142879 ISIGQLRNHLEECW-UHFFFAOYSA-N 376.298 4.314 0 40 GIAB COc1ccc(C2(NC(=S)Nc3ccc(OC)c(OC)c3)CCCC2)cc1 225849930 KEYCQUDGYZLYEB-UHFFFAOYSA-N 386.517 4.468 0 40 GIAB O=C(NCCCSc1ccccc1)c1nc(N2CCCCC2)ncc1Cl 40135775 BIIATDJBEPSBQT-UHFFFAOYSA-N 390.940 4.033 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@H](C)COc3ccc(C)c(C)c3)ccc2c1 223946815 LVQKCKOVEBMDBD-QGZVFWFLSA-N 399.512 4.211 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc2c(c1)CCC2 223242647 LBFDOQJIMSJJSD-VGOFRKELSA-N 380.507 4.404 0 40 GIAB CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1 225104835 HAOIYVXEUQIZHJ-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1F 98212635 JNTPJSFBOINESL-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccc(C)o1)CC2 96037032 ILXAVCWZJSYYIC-UHFFFAOYSA-N 390.531 4.278 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1F 98212197 GBUIFXVFCOPRDD-KRWDZBQOSA-N 381.407 4.170 0 40 GIAB CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(OC)c2O)C1 257339071 ZABUDDAMJRTNNZ-JQVVWYNYSA-N 387.451 4.418 0 40 GIAB O=C(NCc1cccc(Oc2ccc3ccccc3c2)c1)[C@]1(O)CCSC1 672060623 DJTUQHSIJSAHAE-QFIPXVFZSA-N 379.481 4.116 0 40 GIAB CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)[C@H]2c2ccccc2)cc1 619306809 YADXQEMPMMKDGG-OAQYLSRUSA-N 393.531 4.461 0 40 GIAB COc1cccc2cc(C(=O)N3CCC(Oc4ccc(Cl)cn4)CC3)oc12 96024893 FGTMLUKUZIYPCQ-UHFFFAOYSA-N 386.835 4.173 0 40 GIAB Cc1cccc(C(=O)N2CCC3(CC2)OCC[C@H]3CCOCc2ccccn2)c1 575404544 NYWUERDETIKMDC-OAQYLSRUSA-N 394.515 4.008 0 40 GIAB O[C@H]1CC2(CCN(C[C@H](O)c3ccccc3)CC2)Oc2c1ccc1ccccc21 12293364 MBPVCSLHIRXDDK-GOTSBHOMSA-N 389.495 4.224 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716110 IQTRHJIJUFNYCR-HXUWFJFHSA-N 388.533 4.049 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCC3)cc2)cc1Cl 16312744 IFSZVHXKFCSYFL-UHFFFAOYSA-N 387.936 4.371 0 40 GIAB Cc1ccc(/C=C\C(=O)NCCCCNC(=O)/C=C\c2ccc(C)cc2)cc1 17421528 IERBFMHXMZZBEY-VMNXYWKNSA-N 376.500 4.043 0 40 GIAB Cc1ccc([C@H](C)C(=O)N2CCC[C@H]2c2nc(O)cc(-c3cccnc3)n2)cc1 19136017 RYNIJKALDBMPJA-JXFKEZNVSA-N 388.471 4.020 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CC2)C1 19528377 RGBFCQUMKXXQJA-QHCPKHFHSA-N 396.556 4.113 0 40 GIAB CCOc1ccc(O[C@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc1 19533576 PAEPFOKBUZGKRA-MRXNPFEDSA-N 393.487 4.135 0 40 GIAB Cc1cc(C)c2[nH]c(CCC(=O)NCCc3nc4cc(Cl)ccc4[nH]3)nc2c1 19568406 KWEBDXRDJLJOKD-UHFFFAOYSA-N 395.894 4.001 0 40 GIAB CCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 31257166 OMLUUSWXELVZHU-UHFFFAOYSA-N 380.897 4.443 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3cccc(OC)c3OC)ccc21 9136720 QRNOWFHTXXNWIE-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB COc1ccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)cc1 10213614 CNDNLESGZVDMGJ-UHFFFAOYSA-N 376.464 4.276 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(=O)c(OCc2ccc(F)cc2)co1 11856849 BFPPGVCCLWSTDU-UHFFFAOYSA-N 391.757 4.403 0 40 GIAB O=C(Cc1csc(SCC(=O)c2ccccc2)n1)Nc1cccc(F)c1 12444149 IDEBRLNCMPSHSG-UHFFFAOYSA-N 386.473 4.438 0 40 GIAB Cc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2C2CC2)n1 16845809 YOXMMTACXXVGKG-UHFFFAOYSA-N 396.497 4.444 0 40 GIAB NC(=O)c1cccc(CNc2ncnc3scc(-c4ccc(F)cc4)c23)c1 26720828 UDRXELCIPKYSGV-UHFFFAOYSA-N 378.432 4.208 0 40 GIAB CC(C)[C@H](Oc1ccccc1Br)C(=O)Nc1nnc(C2CC2)s1 40140344 PKENEFUFWDIOKK-ZDUSSCGKSA-N 396.310 4.220 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3nc(CN4CCCCC4)cs3)cs2)o1 31264216 JNXMIWPFPUAMPJ-UHFFFAOYSA-N 388.518 4.406 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)o2)n(-c2ccccc2)n1 1035410 KPHZRKYTRSIJDU-UHFFFAOYSA-N 397.485 4.023 0 40 GIAB O=C(c1ccccc1F)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337091 STTKPAKSNBKHAT-UHFFFAOYSA-N 385.439 4.051 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(Br)cc2F)cc1OC 3611554 NVPLJUSXIVSRMW-UHFFFAOYSA-N 382.229 4.177 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC(F)F 29326352 MSFURYDQTPTKKC-UHFFFAOYSA-N 385.432 4.395 0 40 GIAB COc1ccc(N(CC(=O)c2ccc(OC)c(OC)c2)C2=NCCCCC2)cc1 7275492 FTWJEXGJGSBZGP-UHFFFAOYSA-N 396.487 4.374 0 40 GIAB COc1cc(COC(=O)/C=C/c2nc3ccccc3o2)ccc1OC(F)F 7593850 WUMVGNOALMKCHY-CMDGGOBGSA-N 375.327 4.194 0 40 GIAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(-c4ccccc4)cc3)CC2=O)cc1 7928979 KPDRVEAKEBVBRG-LJQANCHMSA-N 387.435 4.321 0 40 GIAB O=C1CCc2c(OS(=O)(=O)c3ccc(SC(F)(F)F)cc3)cccc21 60103426 CIKTZNGALYJGTQ-UHFFFAOYSA-N 388.388 4.195 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCCSCc1c(F)cccc1Cl 8041766 IREWULCBTBGYJJ-CYBMUJFWSA-N 397.899 4.305 0 40 GIAB CCn1nnnc1NCc1ccccc1OCc1ccc(Cl)cc1Cl 8340169 IVFCTWXRFSPUHI-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)C1CCCC1 35683148 HHPSMSYSLHHHMM-UHFFFAOYSA-N 396.472 4.068 0 40 GIAB Cc1cc2oc(C(=O)NCCc3nc(-c4ccccc4)no3)c(C)c2cc1C 32593730 ATKLDIDDRREWQA-UHFFFAOYSA-N 375.428 4.381 0 40 GIAB COc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3C)o2)cc1 59176199 DZXWDYHXZLJIKD-UHFFFAOYSA-N 384.457 4.249 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(Cl)cc1 46634593 LZFFWGMOVHQHFW-NRFANRHFSA-N 395.890 4.072 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)C1 20044751 YZQXOQXIRVXFGD-GOSISDBHSA-N 391.515 4.298 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2)no1 16845980 UBCNRYQHSRGAAX-UHFFFAOYSA-N 397.481 4.290 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 100424986 VEAQXSPTSKUZFS-NHCUHLMSSA-N 382.479 4.150 0 40 GIAB CCCCc1ccc(NC(=O)C(=O)NCCOc2cccc3ccccc23)cc1 59417430 RQWKKJOKGOPBRY-UHFFFAOYSA-N 390.483 4.316 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1 23150295 JEOMLHODRMZGHH-BLLLJJGKSA-N 398.450 4.399 0 40 GIAB COc1cccc(C(=O)COc2ccc(NC(=O)c3cccc(OC)c3)cc2)c1 993033 DIRBICVJBSTNOJ-UHFFFAOYSA-N 391.423 4.218 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1ccc(Br)o1 27663930 ALKDTCCYRWXJTJ-GFCCVEGCSA-N 383.311 4.061 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)c1c(O)n2c3c(cccc3c1=O)CCC2 1245619 PXGAAZAAWFDJTF-UHFFFAOYSA-N 389.238 4.212 0 40 GIAB CC(=O)c1cccc(NC(=O)CN2CCc3cc(-c4csc(C)n4)ccc32)c1 12556039 TXUCWUDPCAXLIW-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c(OC)c1 52411912 NSMNOKCDJRIABO-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB O=C(CNc1cc(Cl)ccc1OCC(F)(F)F)NCc1cccs1 26227718 NVZXZNZBQNJYRC-UHFFFAOYSA-N 378.803 4.071 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1F 22509364 SVWAUBVVNMTCCU-OAQYLSRUSA-N 385.460 4.211 0 40 GIAB CCn1nc(C)cc1NC(=O)c1ccn(COc2cccc(Cl)c2Cl)n1 28241159 QKXWXKSXTKJDAN-UHFFFAOYSA-N 394.262 4.004 0 40 GIAB C[C@@H](CC(=O)N[C@@H](C(=O)N(C)C)c1ccccc1)c1ccc(C(F)(F)F)cc1 57396923 ORCUEEHNUFZHSM-IFXJQAMLSA-N 392.421 4.145 0 40 GIAB Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)nn12 3374900 XWGXHLLQLFZTGY-UHFFFAOYSA-N 379.807 4.131 0 40 GIAB CN(Cc1cccc(O)c1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 58159291 VSYPATCWZONIBU-UHFFFAOYSA-N 378.403 4.056 0 40 GIAB CCc1ccccc1Nc1nc(N)nc(CSc2ncnc3sccc23)n1 3356679 PMCSQOZIFQNQDN-UHFFFAOYSA-N 395.517 4.057 0 40 GIAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1 12765596 DSKGOUANNBKRFF-JLHYYAGUSA-N 384.501 4.002 0 40 GIAB CCCn1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2235304 QIJPKPVENIAWSB-UHFFFAOYSA-N 384.545 4.163 0 40 GIAB biogenic OC1=Nc2nc(N3CCOCC3)sc2[C@H](c2cccc(Cl)c2Cl)C1 36357419 CSBYOXOANLFXDL-JTQLQIEISA-N 384.288 4.410 0 40 GIAB CCCn1c(=O)n(CCC(=O)N[C@H](C)c2ccc(Cl)cc2)c2ccccc21 12870889 LIDHJMJDWPCJFE-OAHLLOKOSA-N 385.895 4.134 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)N[C@@H]3CCOc4ccccc43)n2)cc1 12892543 SDAXSRICHUCTLS-LJQANCHMSA-N 391.471 4.433 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 3435943 BJFRPFICTHIMST-CYBMUJFWSA-N 392.282 4.446 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 3621832 NLQKXZYPFNQIKS-UHFFFAOYSA-N 387.435 4.276 0 40 GIAB COc1ccccc1-c1nc(CN(C)CC(=O)Nc2cccc(F)c2)cs1 13041159 FZTYJRCSLBQYGG-UHFFFAOYSA-N 385.464 4.028 0 40 GIAB COc1ccc(NC(=O)/C=C/c2cc(Cl)c(OCC(C)C)c(OC)c2)cn1 13040689 OVWMZMNCIVPEGM-FNORWQNLSA-N 390.867 4.439 0 40 GIAB COc1cc(/C=C/C(=O)N2CCCCCC2)ccc1OCc1c(C)noc1C 8429474 QQXLHHHXKAMCRI-PKNBQFBNSA-N 384.476 4.295 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 5094299 XOTFPOHBDJITCV-CQSZACIVSA-N 378.900 4.309 0 40 GIAB O[C@]1(C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2ccccc2)cs1 5274495 ODBOFZBPPFZMHI-INIZCTEOSA-N 379.363 4.268 0 40 GIAB Cc1nnc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n1-c1ccc(Cl)cc1 18157248 WYQNBQIBRXYNTD-BETUJISGSA-N 378.929 4.111 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1csc(-c2ccccc2)n1 5306567 FNKOLRNUMXVYBQ-VQHVLOKHSA-N 379.437 4.338 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)c2)c1C 4593101 TUISNXSOMPQHHD-LPTDTENNSA-N 388.467 4.091 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccc(OC)c1 5478530 ZSPCEIITXGOHIQ-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)NCc4ccc(F)cc4)c(C)c3cc12 4744222 HMWAHTRKPQNDBZ-UHFFFAOYSA-N 379.387 4.154 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)n1nc(-c2ccccc2)ccc1=O 6767175 CMAZGTCEBMDCFC-LJQANCHMSA-N 381.863 4.462 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cn1 4935736 DREMTMWNHZSAAM-GFCCVEGCSA-N 399.907 4.312 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1 9227797 SVWSYHPMXZNTTC-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB Cc1ccccc1OCCS[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15492124 MDSGGWKCYJRWLV-INIZCTEOSA-N 398.528 4.259 0 40 GIAB CCOc1ccc(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)cc1Cl 20177148 GYDISJASZXBBKQ-UHFFFAOYSA-N 399.882 4.104 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1 7702428 YDJVVHAXZRNWQW-FQEVSTJZSA-N 385.510 4.327 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2cc(Cl)ccc2Cl)c1 7997737 RWNGWRYTHKTVGJ-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB O=C1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc(F)cc1 9320890 UIDGEYQXSJSNAD-GFCCVEGCSA-N 391.324 4.415 0 40 GIAB COC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2n1Cc1ccccc1 9553811 NQVCFCFWFVBPSS-IBGZPJMESA-N 378.472 4.007 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@@H]3CCC[C@@H]3O)o2)cc1 72301336 NJTNKCUJMKEYDB-PXNSSMCTSA-N 376.456 4.208 0 40 GIAB COC(=O)C1(CN[C@H](C)c2ccc(Oc3ccccc3)c(F)c2)CCOCC1 95940762 YAEPZJYJOPOWIJ-MRXNPFEDSA-N 387.451 4.238 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)c1 409161447 XIQOQHYVIBBHRZ-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB Fc1cccc(-c2cnc3n2C[C@]2(CCN(Cc4ccccc4F)C2)OC3)c1 306136878 QFNSHASIQBJEOI-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cnc2onc(C(C)C)c2c1)Cc1ccccc1 23197792 KAQNZSVWELPWJB-IBGZPJMESA-N 394.519 4.029 0 40 GIAB CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 20036304 XZQKHYLURSMRJE-DEDYPNTBSA-N 390.414 4.471 0 40 GIAB CCn1c2c(s/c1=N\C(=O)c1cc(OC)cc(OC)c1)CCc1ccccc1-2 408561584 JZIYTDWOBBXAKD-FCQUAONHSA-N 394.496 4.093 0 40 GIAB Cc1cnc(Nc2cc(C[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)s1 72383460 YIVWNLDQXLWVQQ-CQSZACIVSA-N 389.525 4.175 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 38756311 TVJYBGKVLCTYGD-SNMYMPMCSA-N 378.516 4.010 0 40 GIAB CCOc1cc(S(=O)(=O)N(CC)c2cccc(C)c2)c(OCC)cc1C 72414380 MACFGYHMSRKAES-UHFFFAOYSA-N 377.506 4.316 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2nccnc2-c2ccc(F)cc2)C1 72358665 FUXZQAPHEVKPQW-SFHVURJKSA-N 391.446 4.068 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1ccc(Oc2cnccn2)cc1 40107165 ZQZUPLXQWCTMBJ-UHFFFAOYSA-N 384.233 4.213 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1 520497214 QOHYOACZLSOJNA-CQSZACIVSA-N 376.859 4.007 0 40 GIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)NCCc1ccccc1 224883901 BQVBUBVFHTVJLA-UHFFFAOYSA-N 399.288 4.396 0 40 GIAB COc1cccc(OCc2cc(C(=O)NCc3ccccc3)ccc2OC)c1 224250087 HYCGUICFWWFBGR-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)cc1 222842181 QJSXPTDMDKODRC-LEWJYISDSA-N 392.528 4.262 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224734841 JLCLMZZMILKGSH-FQEVSTJZSA-N 394.559 4.434 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)COc2cccc3c2CCCC3)cc1 225181705 OJIYUJMUHJOAJZ-UHFFFAOYSA-N 381.516 4.437 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCC1(c2ccccc2)CCOCC1 223251104 HNLDDEYROLHLPO-FQEVSTJZSA-N 387.907 4.362 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 222973528 XLQJRJKYILAJPT-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB COc1ccc(-n2cccc2CN(C)C(=O)c2ccc3[nH]c(Cl)nc3c2)cc1 225984990 YBSPFYODAQVGAW-UHFFFAOYSA-N 394.862 4.288 0 40 GIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 225040392 KJIXITLNGJCEDC-IBGZPJMESA-N 398.572 4.073 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1cccc2ccccc12 223556571 VPPGCVQWKBWTOX-IBGZPJMESA-N 379.456 4.201 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21)NC1CCC1 96052764 BDGDWUAWUUPEAS-IBGZPJMESA-N 389.543 4.162 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@@H]2CCCN(Cc3nccs3)CC2)ncn1 257218701 DEEFWJLPOXCNDK-MRXNPFEDSA-N 383.521 4.050 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)c3ccc(-n4cccc4)cc3)C[C@@H]2c2ccccc2)n1 253408517 YBBBPAVYGQRSCX-FGZHOGPDSA-N 398.466 4.192 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257304341 SLEFKFCWKRUQAV-GOSISDBHSA-N 382.851 4.076 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1C[C@H]1CCCO1 260922573 QBWXCYYFNXVURZ-HMXCVIKNSA-N 396.560 4.150 0 40 GIAB NC(=O)c1ccc(NC(=O)CC2c3ccccc3Oc3ccccc32)c(F)c1 1116200860 YWGFJCPMEHAOBU-UHFFFAOYSA-N 376.387 4.191 0 40 GIAB CC(C)c1ccc(CN2CCC[C@@]3(CCC(=O)N3C[C@H]3CCCO3)CC2)cc1 585099837 GJLMEKIAPBEFDX-ISKFKSNPSA-N 384.564 4.336 0 40 GIAB CC1CCN(CCCCNC(=O)N[C@H]2CCSc3ccc(F)cc32)CC1 45234083 MJAHOLZGTXVRAP-SFHVURJKSA-N 379.545 4.174 0 40 GIAB Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21 655266361 FIAHJCQOKCAZSW-UHFFFAOYSA-N 384.483 4.070 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1Br 826621 ZVDGAPOEPYPYIT-NTEUORMPSA-N 392.636 4.456 0 40 GIAB Cc1ccc(Cl)c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1Cl 5319301 JPMLPKUZGDFHQZ-UHFFFAOYSA-N 396.299 4.329 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)c1 5842363 UHFCTQDPECKQNC-UHFFFAOYSA-N 399.516 4.195 0 40 GIAB COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C4CCCCC4)cc3)ccc21 5001853 IEWPIMPSWBHNGY-UHFFFAOYSA-N 393.487 4.276 0 40 GIAB COc1cccc(C2(NC(=O)c3ccc(OC4CSC4)cc3)CCCC2)c1 12155335 QSCQKWKMHKXMNW-UHFFFAOYSA-N 383.513 4.389 0 40 GIAB COc1cccc(CCNc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)c1 12184362 WZEUCVQOAJVMAH-UHFFFAOYSA-N 376.416 4.363 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1nc2ccccc2s1 12249277 RVEHUGZNVHLYSO-UHFFFAOYSA-N 382.470 4.001 0 40 GIAB CCCCN(C)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 12618499 ABWJBFKKLUONOR-UHFFFAOYSA-N 380.897 4.013 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 14400163 OSVLARPPHUVAOB-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB O=C(C[C@@H](NCc1ccncc1)c1ccccc1)c1cc2ccccc2oc1=O 19203774 UZAFKACNMYZMGO-OAQYLSRUSA-N 384.435 4.292 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H](C)Cn2cnc3ccccc32)c(OC)c1 19457721 XEQFWPBBDUAFEL-OXQOHEQNSA-N 393.487 4.053 0 40 GIAB Cc1ncsc1-c1nnc([C@H]2CCCN(Cc3cccc4cccnc34)C2)o1 19562829 HXXJIAKIWZPSKT-KRWDZBQOSA-N 391.500 4.429 0 40 GIAB COc1ccc(-c2cc(C(=O)NCCc3nc(C(C)(C)C)cs3)on2)cc1 19718914 UHAGATPKIXMATB-UHFFFAOYSA-N 385.489 4.077 0 40 GIAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(CC(C)(C)C)C4)ccc23)n1 19742890 WUYLATMZXMORSV-KRWDZBQOSA-N 392.551 4.499 0 40 GIAB C[C@H](NC(=O)c1nn(C(C)(C)C)cc1Br)c1cccc(F)c1F 613169122 NLQWYYWMUFSRAK-VIFPVBQESA-N 386.240 4.170 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccc(Cl)cc1 36674578 ZJSUCLLCDUNSJZ-HXUWFJFHSA-N 378.859 4.320 0 40 GIAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)s1 1776008881 QURPSQVAVLJSAJ-STQMWFEESA-N 380.311 4.024 0 40 GIAB CCN1Cc2ccccc2NC2(CCN(CCCc3ccccc3)CC2)CC1=O 2037985427 JOFZWYIFEWDDIL-UHFFFAOYSA-N 391.559 4.318 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1ccc(Br)o1 4077301 UOMBIBSUTRERAL-UHFFFAOYSA-N 390.262 4.227 0 40 GIAB CCOC(=O)CCC(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 4162508 NZSBBMHOOSCWPI-UHFFFAOYSA-N 398.390 4.106 0 40 GIAB COc1cc(C(=O)Nc2ccc(Cl)c3ncsc23)cc(OC)c1OC 7598798 JPCMZOICDBXYEX-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB CNC(=O)C[C@@H]1CC2(CCN(CCc3ccccc3)CC2)c2cc(F)ccc21 2055806665 PLIGQBJQTDKZLX-LJQANCHMSA-N 380.507 4.025 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(C2SCCS2)cc1 22658423 PIXFFHLBVJLUJU-UHFFFAOYSA-N 393.555 4.129 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1 22907683 FWHGATVURKZBNL-OAQYLSRUSA-N 392.524 4.286 0 40 GIAB COC(=O)c1ccccc1C(=O)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219318887 ZZFSBBJZERZFDO-GOSISDBHSA-N 391.439 4.072 0 40 GIAB CC(C)CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1 12419486 AKGGSKJKEYPVTH-UHFFFAOYSA-N 380.853 4.489 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Nc1cccc(NS(C)(=O)=O)c1 30026838 BXKMUAYTGIPZBF-HUUCEWRRSA-N 389.521 4.011 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)s1 40080904 FFZVHSUHSISLHO-TWKTVZBXSA-N 388.577 4.263 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(SC3CCCC3)cc2)cc1 30182394 IYMLWZXWNNXKKU-UHFFFAOYSA-N 390.530 4.345 0 40 GIAB Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1 650649 AGQFUEOEINTQLC-DLBZAZTESA-N 386.402 4.078 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2cccs2)cc1 721459 GIKYMUPGKJONCY-UHFFFAOYSA-N 397.467 4.218 0 40 GIAB CCCCOc1ccccc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1917444 CQZVNGHXKFBCJV-UHFFFAOYSA-N 384.863 4.297 0 40 GIAB CN1CCN(c2ccc(NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1 2265397 AVACMHYVATYPKG-UHFFFAOYSA-N 399.538 4.383 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)COc1cccc(C(F)(F)F)c1 2645606 WYKGVPMNUQXQRX-UHFFFAOYSA-N 391.345 4.300 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cc2cc(Br)ccc2oc1=O 3425934 NCFDDLBNIALEDM-UHFFFAOYSA-N 380.144 4.086 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2ccc(Br)cc2)cc1OC 3459244 YBEAZCHIGVGGED-UHFFFAOYSA-N 378.266 4.129 0 40 GIAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1c(C(C)C)cccc1C(C)C)C2=O 3592598 JKDJRKIUIAKNCD-UHFFFAOYSA-N 399.535 4.373 0 40 GIAB O=C(Cc1ccc(F)cc1)NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1 4315807 WCIKWXAPYLRIQX-UHFFFAOYSA-N 389.883 4.320 0 40 GIAB CC(C)c1ccccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 5318445 XGDQNGQEBYFZRZ-UHFFFAOYSA-N 381.501 4.099 0 40 GIAB COc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)cc1OC 5346108 GGSHSSPJRJDYHB-LLVKDONJSA-N 380.473 4.148 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)cc1 6489601 KTYHINSFOQDPPD-JZIXJXCISA-N 379.508 4.121 0 40 GIAB O=C1OCC[C@@H]1Sc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 6580121 KXDLXWSIDHGNNG-INIZCTEOSA-N 395.465 4.421 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cncc(Br)c1 6916947 KJKUTXRWYIYUQD-NSHDSACASA-N 387.233 4.062 0 40 GIAB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCC(=O)O 6959490 YRNNBQZBAZFDBE-VXLYETTFSA-N 378.222 4.062 0 40 GIAB COc1cc2ccccc2cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 6975939 TUXBHDKNPWMWTG-UHFFFAOYSA-N 388.467 4.013 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)s1 7393340 IUTGXGVOETUQJB-UHFFFAOYSA-N 388.876 4.303 0 40 GIAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1)C(=O)c1ccccc1 7881464 UHDMWFGYSROWNM-VQIMIIECSA-N 399.874 4.206 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)c1sc(-c2ccccc2)nc1C 8366749 AYYIOLYRCXOUBH-UHFFFAOYSA-N 379.485 4.049 0 40 GIAB COc1ccc(NC(=O)c2ccc(COC(=O)Cc3ccsc3)cc2)cc1 8395654 FUHSVLKSCXSPAY-UHFFFAOYSA-N 381.453 4.295 0 40 GIAB Cc1nnc(NC(=O)CCCC(=O)OCc2ccc(Cl)c(Cl)c2)s1 8474118 SLEXTSIYAFRMDJ-UHFFFAOYSA-N 388.276 4.006 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O 8885596 ZHMQIYBFIICFCR-UHFFFAOYSA-N 385.508 4.092 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CCc2ccccc21)c1ccccc1 9131240 JWCZFQJUYUKCHY-INIZCTEOSA-N 389.480 4.015 0 40 GIAB CCC(=O)N(c1nnc(SCC(=O)c2cc(C)sc2C)s1)C1CC1 9497972 POZBXJMCHMEYDO-UHFFFAOYSA-N 381.548 4.097 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1c[nH]nc1-c1ccc(Cl)cc1 9735315 UQXVBGGWFCPOGB-UHFFFAOYSA-N 394.862 4.009 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)s1 10363126 RLTUWFUYMMGMLU-UHFFFAOYSA-N 378.497 4.443 0 40 GIAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1cc2ccccc2oc1=O 11964529 BHNMLABOUKNMBH-UHFFFAOYSA-N 391.452 4.255 0 40 GIAB Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(OC(C)C)cc1 12111463 BJKHCOCPXBRLEX-UHFFFAOYSA-N 381.432 4.158 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)c3csc(C)c3)cc2)on1 12158960 XEJGCCYJHVIHNR-UHFFFAOYSA-N 390.468 4.407 0 40 GIAB O=C(NC1CCN(C[C@H](c2ccccc2)C2CCCCC2)CC1)[C@H]1CCCO1 12188798 FQKNNQQPTGBZMT-DHIUTWEWSA-N 384.564 4.110 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCc1nc(-c2ccccc2Cl)no1 12655032 DJHKOSICBYACRF-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N[C@@H](C)c3ccc(F)cc3)ccc2c1 12743669 IMIMUDKKRVBCGH-INIZCTEOSA-N 380.463 4.297 0 40 GIAB C[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl 12777069 KVFSNYCUZIFZDQ-HNNXBMFYSA-N 385.895 4.461 0 40 GIAB Cc1c(C(=O)Nc2ccccc2N2CCCC2=O)cnn1-c1ccc(Cl)cc1 12802694 ADKPKQLJIRWWQX-UHFFFAOYSA-N 394.862 4.213 0 40 GIAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(Cc2cccs2)CC1 12858377 LWWPOBYVUBUXRB-UHFFFAOYSA-N 390.599 4.185 0 40 GIAB CC(C)n1ncc2cc(C(=O)N[C@@H](C)c3ccccc3Br)cnc21 12974125 VSHSGVUKBGWEAN-LBPRGKRZSA-N 387.281 4.266 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(OC)cc2OC)cc1 12980753 GOXYNRMEGDEYEI-OAQYLSRUSA-N 398.503 4.268 0 40 GIAB COc1ccc(-c2csc3ncnc(N[C@H](C(N)=O)c4ccccc4)c23)cc1 12983039 OYUKOISXPGLWQG-SFHVURJKSA-N 390.468 4.005 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccccc1C(F)(F)F)O[C@H](C)C2 12994985 MFLQGNFRQYFYLM-GFCCVEGCSA-N 379.378 4.358 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 12998645 ALHPHZBGMBUFFW-JOCHJYFZSA-N 395.503 4.209 0 40 GIAB Clc1ccc(-c2nnc(CN3CCN(c4ccccc4Cl)CC3)o2)cc1 13058406 WSSUTQDUZGGEIO-UHFFFAOYSA-N 389.286 4.366 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCCc1c[nH]c2ccccc12 14047307 YYHLOJWLFKTWCQ-UHFFFAOYSA-N 377.419 4.254 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2ccccc2OC)cc1 14139717 VPOXGZGPQKGTFV-JLHYYAGUSA-N 394.427 4.188 0 40 GIAB Cc1ccccc1C(=O)Nc1cnc2sc3c(n2c1=O)CC[C@@H](C(C)(C)C)C3 14291535 DYADQQFMPMUDCE-CQSZACIVSA-N 395.528 4.468 0 40 GIAB CCCn1c(=O)n(CC(=O)Nc2ccccc2SC(F)F)c2ccccc21 16708876 FGTISJSURDAEJU-UHFFFAOYSA-N 391.443 4.166 0 40 GIAB CCCOc1cccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)c1 17080389 SXJSBBRPZLTBNI-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB O=C(C1CC1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccs3)CC[C@H]21 19343525 MJOBJNNPTPJDOZ-NJDAHSKKSA-N 384.520 4.114 0 40 GIAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2oc3ccccc3c2C)CC1 19566346 DNRWUMGVZDYJPD-QHCPKHFHSA-N 377.488 4.226 0 40 GIAB O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCC(Cc2ccccc2)CC1 22235392 DWWJJERZKPWOFW-UHFFFAOYSA-N 386.495 4.043 0 40 GIAB Cc1cccc(OCCCNC(=O)c2ccc(NC(=O)c3ccco3)s2)c1 23700830 RQRSTAKYFRRHHF-UHFFFAOYSA-N 384.457 4.101 0 40 GIAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCc2sccc2[C@H]1c1cccs1 23936939 SPHDTLAATAMBHR-IBGZPJMESA-N 394.521 4.253 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2ccc(-c3nc4ccccc4s3)o2)n1 24747572 MOCCMHXMEWSMBT-UHFFFAOYSA-N 380.473 4.190 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCc2cc(F)cc(F)c21 26725924 IFCWUUFKXSGNAH-UHFFFAOYSA-N 396.441 4.159 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1OCC 31054566 ZAQHQIUPJAUKLB-UHFFFAOYSA-N 377.824 4.176 0 40 GIAB C[C@H]1Oc2c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cccc2[C@H]1C 32820118 JNLKBNXZHXQAPO-CECVADTLSA-N 376.500 4.042 0 40 GIAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(Br)cc2)C(=O)O1 33247252 XADSMXRQOLSHAG-ZSOIEALJSA-N 392.636 4.456 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2)cc1 33341011 ZJOJSBHSLMPZQL-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB C[C@H](NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1cccs1 36392565 HRMUWXDENGNLSN-AWEZNQCLSA-N 380.448 4.355 0 40 GIAB O=C(Cn1ccc2ccccc21)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 38486332 YGQACYYDHFQPQF-UHFFFAOYSA-N 397.482 4.337 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1Cl 38850231 WDUOGECFOXORQP-OAHLLOKOSA-N 376.859 4.338 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1 40062135 VKMZLQMMAOUIIN-UHFFFAOYSA-N 398.260 4.075 0 40 GIAB COc1cccc(NC(=O)CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1 42742716 OBXQMEALSLXQQI-UHFFFAOYSA-N 399.878 4.308 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)nc(N2CCC[C@@H](C)C2)n1 44168488 BASUQTKDOHYKEI-CYBMUJFWSA-N 388.899 4.001 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccccc1F 44903909 XFCTTWQKIJALCV-KRWDZBQOSA-N 394.406 4.007 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)cc1C 46897961 BPKXLHTXGBGKBV-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1cc(C)cc(NC(=O)N2CCc3c(c(=O)c4cc(C)cc(C)c4n3C)C2)c1 49008126 AUDYEFDNGKINEU-UHFFFAOYSA-N 389.499 4.362 0 40 GIAB CCOc1ccccc1OC1CCN(C(=O)c2cccc3cccnc23)CC1 55623110 GRZDHIIBFBAWMM-UHFFFAOYSA-N 376.456 4.317 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 66708638 OBRNFGSTYFXEIP-GOSISDBHSA-N 391.254 4.277 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)[C@@H](C)C(=O)Nc3ccccc3)cs2)cc1 71801243 WLVBOSYMGZUOGI-HAWMADMCSA-N 384.526 4.394 0 40 GIAB Cc1cccnc1Nc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)n1 72375195 GTLDHQRNPPHAFH-IBGZPJMESA-N 394.500 4.054 0 40 GIAB COc1ccc(CN2CCC[C@H](c3ccnc(Nc4ccccn4)n3)C2)cc1 72377432 FDVBGLOOTUJZKR-SFHVURJKSA-N 375.476 4.003 0 40 GIAB CCOc1ccc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)cc1F 90748011 ABSFCNWOFYGFOK-UHFFFAOYSA-N 395.477 4.270 0 40 GIAB O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccccc1 95449031 SYJYZMVOUVUAKA-UHFFFAOYSA-N 383.455 4.191 0 40 GIAB COCc1nc(-c2ccc(NC(=O)c3ccc4c(ccn4C(C)C)c3)cc2)n[nH]1 95475601 QUFLWPVVMBCSRI-UHFFFAOYSA-N 389.459 4.406 0 40 GIAB Cc1noc(-c2ccccc2)c1NS(=O)(=O)c1cccc(Br)c1 95939647 FHZTVBXJHFXGCH-UHFFFAOYSA-N 393.262 4.213 0 40 GIAB O=C(c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1)N1CCCO1 96037825 QEAKPWNIRZTYNB-UHFFFAOYSA-N 379.347 4.066 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccccc2F)S1 96117182 ZRPUKCOFTWGUIW-WBMJQRKESA-N 375.469 4.332 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12 96155264 QPKGCHVVQZRWHG-UTKZUKDTSA-N 399.498 4.496 0 40 GIAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COCc2cc(-c3ccc(F)cc3)on2)C1 101503012 GODKQIZZFLFZQP-GCJKJVERSA-N 386.467 4.425 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102634187 SURUYTPXBKZKDH-QAMTZSDWSA-N 395.842 4.032 0 40 GIAB C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccncc1 117425793 SXKGRMHLXLDFHK-HNNXBMFYSA-N 388.423 4.310 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 123363333 HHQDIJXHCGMCJP-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB CC(C)CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1 217518823 YMAZQKMPVMGALF-UHFFFAOYSA-N 394.537 4.012 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1 217525074 URXMMHMOJPBZCS-HUUCEWRRSA-N 390.505 4.025 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccc(OC(C)C)c(OC)c1 219572513 OQPAXFMDHLHCEZ-QGZVFWFLSA-N 375.440 4.095 0 40 GIAB O=C(CSC1CCCC1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220891898 XIHRICYALQXISB-CQSZACIVSA-N 391.562 4.255 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccccc1Cl 222906902 HXGDLTYAPULSMQ-HNNXBMFYSA-N 390.886 4.313 0 40 GIAB COc1cc(OC)cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1 222932941 JFOLDCRWOMZMJQ-UHFFFAOYSA-N 399.878 4.137 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 223075899 WAWYOFURTKCNFV-NHCUHLMSSA-N 398.576 4.397 0 40 GIAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 223301512 YGYIRXFRLWGXQO-UHFFFAOYSA-N 391.489 4.023 0 40 GIAB Cc1ccc(CS(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1 223626903 RCYLQSDZCPELAL-UHFFFAOYSA-N 399.516 4.130 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1Cl 223660903 NVVQWOTXLHEQJF-UHFFFAOYSA-N 381.881 4.253 0 40 GIAB COc1ccc(OCCCC(=O)NCCOc2ccccc2C(C)(C)C)cc1 223699836 TVYOHBYRVKFHOY-UHFFFAOYSA-N 385.504 4.347 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 224593008 HVMGHNZMSLPMDH-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB CCCC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)N(C)C)CC1 257321980 WEDOZEGFJVEYKC-UHFFFAOYSA-N 392.543 4.393 0 40 GIAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccccc1 408980005 PHTCBXAMGWCADN-MRXNPFEDSA-N 391.265 4.265 0 40 GIAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409223000 FWGPQFARFWLIIW-YBFXNURJSA-N 376.437 4.396 0 40 GIAB Cc1cc2nc3s/c(=C\c4ccc(N5CCCCCC5)o4)c(=O)n3c2cc1C 409389257 AQYRWQIUQADFBF-UYRXBGFRSA-N 393.512 4.047 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3ccccc3N3CCc4ccccc43)C2)n1 514955959 MVZDEQHVLPFCOY-KRWDZBQOSA-N 389.459 4.094 0 40 GIAB CN(C(=O)c1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCCN(c2ccccc2)C1=O 524548114 RTRPIMDPHNOTIF-LJQANCHMSA-N 392.430 4.353 0 40 GIAB CCn1c(CN2CC[C@H](CSc3ccccc3)C2)nc2cc(C(=O)O)ccc21 565107625 QZCFVBHVMUMBCI-INIZCTEOSA-N 395.528 4.369 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1cc(-c2ccoc2)cn1 575614682 AXMZMVMLYBZVDQ-UHFFFAOYSA-N 396.834 4.190 0 40 GIAB CN(C[C@H]1C[C@@H](O)C1)C(=O)Nc1cccc(-c2ccc(Br)cc2)c1 626559620 IVEGSUAYXMBHGR-QGGXVJLZSA-N 389.293 4.351 0 40 GIAB Cc1nn(-c2ccccc2)c2c(=O)c(Br)cc(Br)cc12 632297 ABRRDQKMTNAQSB-UHFFFAOYSA-N 394.066 4.219 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 1287643 WLSPPFRCCSIGER-ZDUSSCGKSA-N 390.443 4.064 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)s2)cc1 2332835 WCHDOLADLBOXSR-JOCHJYFZSA-N 392.480 4.153 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)c1 2353584 QMJYMBBYTBZMKX-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(NC2CCCCC2)s1)c1ccccc1 2616904 UQQBLALDQNGAPV-CYBMUJFWSA-N 376.551 4.252 0 40 GIAB FC(F)(F)c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccncc1)N2 2626406 ZMOIBRLLVISYDJ-AWEZNQCLSA-N 377.757 4.401 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)c1 3380267 FMUSLSSJAUYTDG-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C 4947622 DEWOIPBTZDQLDI-UHFFFAOYSA-N 376.869 4.076 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 5425776 GGMUVRXWFWCUAS-GFCCVEGCSA-N 379.378 4.482 0 40 GIAB CCn1c(SCC(=O)OCc2cccc(Cl)c2)nnc1-c1ccco1 5568118 KPCGZPJGTPJZSN-UHFFFAOYSA-N 377.853 4.047 0 40 GIAB O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccc2ccccc12 5876196 PYURSDKLIAQJGG-WOJGMQOQSA-N 376.799 4.160 0 40 GIAB O=C(COc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1OC(F)F 6051683 GPHKGGOCUMAFHA-UHFFFAOYSA-N 396.699 4.373 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)c2C)no1 6065246 LDJQYKZQPBWXSB-RMKNXTFCSA-N 398.846 4.483 0 40 GIAB CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 6368591 TYFUALMHZBXUDC-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccc(O)cc2)cc1 6679320 MDBLWYKAVCXRSF-DJJJIMSYSA-N 395.484 4.058 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1Cl 6727256 NLNVHTMGAMWTMR-GOSISDBHSA-N 385.851 4.117 0 40 GIAB biogenic CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OC)cc1 6752991 HRPAILGUOHUDOI-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB COc1ccc(OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 6945543 FSFJPYLSEPZJSX-UHFFFAOYSA-N 376.384 4.114 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)NC(c1ccccc1)c1ccccc1 7221931 DPFXKTIPMBBWHC-KRWDZBQOSA-N 388.467 4.164 0 40 GIAB CCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC 7699613 KECWWLUKHTZBDZ-GXDHUFHOSA-N 382.847 4.402 0 40 GIAB NC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1 7699726 DOHUSHCVXNMFLQ-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccc(Cl)cc1Cl 7830875 ZPCCGBFQJUPVMI-UHFFFAOYSA-N 390.270 4.217 0 40 GIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N(C)C)o2)c1 8048539 ASBPATSSUAWOHP-UHFFFAOYSA-N 376.865 4.202 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3cccc(N4CCCC4=O)c3)cs2)cc1 8295897 JDOHPBHLXQLFJX-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB COC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(C)cc1C 8306811 FICRBMKEZIUIIT-HXUWFJFHSA-N 396.512 4.185 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C(=O)c2ccccc2)c1 8712098 OWGDAPUZKQVKPW-MRXNPFEDSA-N 379.412 4.299 0 40 GIAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)C(=O)c1ccccc1 9591121 FBBVWYZQQJARPW-VQIMIIECSA-N 387.435 4.007 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)c1 9903148 YYJFIQDZQBGZAO-UHFFFAOYSA-N 386.517 4.202 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(C)c(C)c3)=NN12 10214281 QYDUZYMNWZKWGI-JOCHJYFZSA-N 389.499 4.186 0 40 GIAB CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3ccccc3)C[C@@H]21 10214292 JIAGMAYYPAVKPG-NRFANRHFSA-N 391.515 4.441 0 40 GIAB O=C(CNc1ccccc1OC(F)(F)F)Nc1ccccc1Br 10851005 MLWMDBWQKVOFPY-UHFFFAOYSA-N 389.171 4.398 0 40 GIAB C[C@@H](OC(=O)c1ccc(F)c(F)c1)C(=O)N(c1nccs1)C1CCCCC1 11193771 KDNWQFWVRKVIHP-GFCCVEGCSA-N 394.443 4.333 0 40 GIAB COc1ccc(NC(=O)[C@@H](Sc2nc3ccc(OC)cc3[nH]2)C(C)C)cc1 11321925 KIFFSOOSWVTDME-SFHVURJKSA-N 385.489 4.336 0 40 GIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)Cc1ccc(C(N)=O)cc1 11344613 AWPZIEORZVCFHW-KRWDZBQOSA-N 387.483 4.231 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2ccc3ncsc3c2)c2ccccc2S1 11421704 QZYDNNMPOOPVQS-ZDUSSCGKSA-N 398.509 4.371 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 12116088 QEDPYISAYXHKQP-NRFANRHFSA-N 399.498 4.402 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1cc2c(nc3sccn32)s1 12540961 GGSFWWWLGVNPSO-UHFFFAOYSA-N 396.541 4.136 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCC(=O)c1cccs1 12599646 XCHMIUJHOOZZTM-INMHGKMJSA-N 380.506 4.258 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H]1C 12928320 DOQFKGRGAUALFQ-QINHECLXSA-N 392.499 4.157 0 40 GIAB O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2cccc3ccccc23)CC1 12983761 AEHTYEFPMQDZDX-UHFFFAOYSA-N 376.431 4.470 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1csc(-c2ccsc2)n1 13009501 ICHPYWYYTSBVQG-UHFFFAOYSA-N 394.485 4.112 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1 14004892 ODHKYDYYBAOYBU-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OC 15654268 GMFFFPUNEUNUBJ-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB Cc1ccc(Cl)c(NC(=O)CSc2nnnn2C2CCCC2)c1Cl 16371539 TUXVRYXIIFCMSA-UHFFFAOYSA-N 386.308 4.134 0 40 GIAB O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N1 16525438 PIVYFQZLYMOAQH-APSNUPSMSA-N 386.238 4.177 0 40 GIAB O=c1[nH]c2ccccc2nc1/C=C/NC(=S)Nc1cc(Cl)ccc1Cl 17223261 CIQQRHBDZZGNCP-BQYQJAHWSA-N 391.283 4.187 0 40 GIAB CCOc1c(Br)cc(Cl)cc1NC(=O)Cc1c(C)noc1C 21902515 LTFZCUTWEDDEAF-UHFFFAOYSA-N 387.661 4.287 0 40 GIAB CCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22236751 VTVYAKSPCRAZFH-UHFFFAOYSA-N 378.325 4.432 0 40 GIAB O=C(Cc1cc(O)nc(SCc2ccccc2)n1)NCCC1=CCCCC1 23137992 KCENFDZAHXBCIQ-UHFFFAOYSA-N 383.517 4.024 0 40 GIAB C[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24988248 XXJSGQYFSHJOFB-AWEZNQCLSA-N 399.343 4.061 0 40 GIAB Cc1nc(N2CCC[C@H](c3nncn3C)C2)c2c(-c3cccs3)csc2n1 31653380 FQMMYGUBKZAXKB-ZDUSSCGKSA-N 396.545 4.241 0 40 GIAB COc1cccc(-n2ccnc2SCc2nc3cc(Cl)ccc3c(=O)[nH]2)c1 31739771 LXRALAIBHNOZEU-UHFFFAOYSA-N 398.875 4.063 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1 32087604 YNMQFFJEMKWORD-KRWDZBQOSA-N 394.406 4.178 0 40 GIAB c1ccc(-c2nnc3n2[C@@H](CSc2ncnc4ccccc24)CS3)cc1 32777049 WWVHWWCZURKMIF-AWEZNQCLSA-N 377.498 4.327 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2nc(Cc3cn4ccccc4n3)sc2C)c1C 32899503 KTWZITPFGOGANL-UHFFFAOYSA-N 380.473 4.089 0 40 GIAB COC(=O)CCNC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1 32988510 OAMWCQQBTTWMMU-UHFFFAOYSA-N 394.496 4.007 0 40 GIAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4Cl)nnc3c2c1 35312202 PXZXVCGZHJHXDY-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB COc1cc([C@H](C)NC(=O)c2cccc(NC(C)=O)c2)ccc1OCC(C)C 48264292 LCCHNVOEHCSMQX-HNNXBMFYSA-N 384.476 4.179 0 40 GIAB O=C(CCN1CCO[C@H](c2ccc(Cl)cc2)C1)NCc1ccccc1Cl 48290510 LEESMWKMVPDASX-IBGZPJMESA-N 393.314 4.073 0 40 GIAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(Cl)nc1Cl 51495307 YGTKCQKEBTUROC-INIZCTEOSA-N 393.270 4.299 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)N(CC)c2ccccc2)nc2cc(C)[nH]c2c1=O 67238723 JVHUISPKUJCPKO-OAHLLOKOSA-N 398.532 4.149 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1[C@H](C)CC 67238791 FEKNFIKTVBCJML-CQSZACIVSA-N 398.532 4.297 0 40 GIAB CC1(C)[C@H](Cc2cc(CN3CCCCC3)on2)C[C@@H]1NC(=O)c1ccccc1 67890109 OLRWXIPDSVLEFU-NQIIRXRSSA-N 381.520 4.048 0 40 GIAB biogenic,in-vitro C[C@H]1c2cccn2CCN1C(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1 72295599 KFFULGBUOGKQDN-HNNXBMFYSA-N 378.476 4.344 0 40 GIAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(CC(C)(C)C)C1 72395963 OUPMLVKPFXMLHH-HSZRJFAPSA-N 383.536 4.149 0 40 GIAB O=C(Cc1cccc2ccccc12)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101156 WIFBEXYOONKFQG-UHFFFAOYSA-N 399.416 4.427 0 40 GIAB NC(=O)c1sccc1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 79110641 MXUHSNFFOBMFQM-UHFFFAOYSA-N 385.059 4.108 0 40 GIAB CCC[C@]1(C(F)(F)F)CCCN1C(=O)c1cc(S(C)(=O)=O)ccc1Cl 89949938 GWDVITWBLRYSCM-OAHLLOKOSA-N 397.846 4.081 0 40 GIAB Cc1csc(SCC2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1 90608155 DIARMOPGDHFCAU-FMIVXFBMSA-N 394.587 4.256 0 40 GIAB CC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1 95350577 BUJZRXLEYIHQRI-UHFFFAOYSA-N 395.484 4.258 0 40 GIAB O=C(N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21)c1ccc(Br)o1 96117147 VSJLFOLFJAVPPS-CYBMUJFWSA-N 377.213 4.470 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)o2)c(C)c1Cl 100894232 YDBJRQMQCZUWJL-LDXOSZSPSA-N 375.900 4.349 0 40 GIAB Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)CC(C)C)oc12 101192230 CFTCMNVBZQZUKW-UHFFFAOYSA-N 379.412 4.482 0 40 GIAB biogenic Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2)n1 149076826 RBLHNSORMQQZGU-UHFFFAOYSA-N 377.488 4.265 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219582899 SCRLVLFDXFLQGG-IAGOWNOFSA-N 375.440 4.268 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 222505533 XLFQMWKHSHFMJE-NRFANRHFSA-N 384.495 4.009 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)NCC1(c2ccccc2)CCOCC1 223003760 RZXHWTJDYSVLJY-IBGZPJMESA-N 389.495 4.472 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1C[C@@H]1CCCO1 223303991 CENZMXQLBFTGEW-WMQCIHAUSA-N 396.560 4.150 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COCC(C)C 224739051 KEGUGBSXGZIAPQ-UHFFFAOYSA-N 385.460 4.281 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)Nc1ccc(Br)cc1 225734011 JUVOJLNTZYMGPB-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)cc1NC(=S)NC(=O)c1ccccc1C 226355689 QZXGMGBOUXGZAP-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc4cccnc34)CC2=O)cc1Cl 408674399 ZJCWTGBCBURPOD-HNNXBMFYSA-N 380.831 4.155 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2C)cc1C 409410305 MHQHYNSVXNMDAS-UHFFFAOYSA-N 388.533 4.189 0 40 GIAB Cc1ccccc1-c1cc(NC(=O)[C@H]2CC[C@@H]2c2ccc(F)cc2)n(CCO)n1 528371398 DFWBOLKKDREULV-UXHICEINSA-N 393.462 4.122 0 40 GIAB O=C(N1CCC[C@@H](Oc2ncc(F)cn2)C1)N(c1ccccc1)c1ccccc1 575611961 HKUSCSWKZYACSK-HXUWFJFHSA-N 392.434 4.417 0 40 GIAB O=C(c1ccsc1)N1CCC2(CC1)C[C@@H](C(=O)N1CCCC1)c1ccccc12 585105641 OLFXJDUVFMZGGY-LJQANCHMSA-N 394.540 4.032 0 40 GIAB CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)[C@@H](c2ccccc2)C1 585261758 GIZGTTXANMPENE-XMMPIXPASA-N 399.494 4.476 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2CC[C@@H](c3cccc(F)c3)C2(C)C)c1 1557880378 NVHPVUBYNDKUOE-SFHVURJKSA-N 382.435 4.064 0 40 GIAB O=C(CSC1CCCC1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775974347 YGMZKPZJRXIKAV-KBPBESRZSA-N 398.370 4.016 0 40 GIAB NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 715456 DLPQCUSBJBUFOF-UHFFFAOYSA-N 390.508 4.496 0 40 GIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1 800238 IKPFZKFEZCOHPZ-INIZCTEOSA-N 396.434 4.444 0 40 GIAB Cc1nc(SCC(=O)N2CCCCC2)c2c3c(sc2n1)C[C@H](C)CC3 1326169 FFWSYVAXZKJYFB-GFCCVEGCSA-N 375.563 4.229 0 40 GIAB COc1ccccc1CN(C(=O)c1cc2ccccc2oc1=O)C1CCCC1 1330093 HGXZISIXHJQKCU-UHFFFAOYSA-N 377.440 4.387 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl 2620503 BUISFELENMLNID-UHFFFAOYSA-N 394.833 4.475 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CNC2CCCCCCC2)cc1 2639137 FOTNOSZTKHTRLJ-QFIPXVFZSA-N 381.516 4.360 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccn(COc2cc(C)ccc2Cl)n1 2798290 GLMQKYSMLKTMBJ-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB O=C(CCCNC(=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1 3058799 YXINAOOYGAJLNW-UHFFFAOYSA-N 387.479 4.458 0 40 GIAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCCC1 3235657 BWYTYMFAEGQMNO-UHFFFAOYSA-N 380.469 4.179 0 40 GIAB Cc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1 4313131 ZQFQMJLICTYTCW-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB Cc1cccc(-c2nc(CCNS(=O)(=O)c3ccc(C)c(C)c3)cs2)c1 4570710 SYNDBXLGKZSPIC-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](C)[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 4731296 PBWPIBBLWBUSGM-SVSQWYSXSA-N 388.548 4.447 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)on1 4880967 SGTOVNZSUGOCQV-UHFFFAOYSA-N 376.290 4.341 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12 5240039 KQEMNSZNTUVNSI-UHFFFAOYSA-N 389.883 4.360 0 40 GIAB O=C(COc1ccc(Br)cc1)N[C@H]1CCSc2ccccc21 5425816 UHSUBWDXLUUQLG-HNNXBMFYSA-N 378.291 4.181 0 40 GIAB CCOP(=O)(OCC)/C(=C/n1c(=S)[nH]c2cc(C)ccc21)C(=O)OC 5499842 OGHXQXOXSWUVDD-GXDHUFHOSA-N 384.394 4.245 0 40 GIAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 5516251 VEMSTSLRXQWXAU-PKTZIBPZSA-N 393.450 4.194 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/NCc3ccncc3)c3ccccc3C2=O)cc1C 5696160 WYMJQWMVYWXPGO-PXLXIMEGSA-N 383.451 4.016 0 40 GIAB O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2n1-c1ccccc1 6080188 ZSGVCCHEQBHPNA-UHFFFAOYSA-N 399.475 4.414 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cccc(F)c1 6611965 IQGFMNBINWXHFW-UHFFFAOYSA-N 377.371 4.245 0 40 GIAB O=c1c2ccccc2n2c(-c3ccc(F)cc3)nnc2n1CCc1ccccc1 6781245 ZFIMLXYQTPHBFP-UHFFFAOYSA-N 384.414 4.093 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccccc3)cc12 6928782 CXAPAPPOKVNTMQ-UHFFFAOYSA-N 391.452 4.191 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2)cc1 7150630 PULBUXUKJPUPMS-GOSISDBHSA-N 378.501 4.146 0 40 GIAB O=C(CSc1nnc(NC2CC2)s1)Nc1ccccc1Cc1ccccc1 7577488 VCMSVUTVHWAPED-UHFFFAOYSA-N 396.541 4.434 0 40 GIAB CC(C)OCCCNC(=O)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 7604425 NYAIHKWDZDJSMU-UHFFFAOYSA-N 398.890 4.374 0 40 GIAB COc1ccc(-c2nc(NC(=O)Cc3ccc(OC)c(F)c3)sc2C)cc1 7921631 BJSPNGNRMINRAS-UHFFFAOYSA-N 386.448 4.456 0 40 GIAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1 7942720 LSMLHBKOYUMVTH-AWEZNQCLSA-N 389.480 4.158 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(OC)c1 8104893 TWFAYINPODWNBF-CQSZACIVSA-N 382.485 4.333 0 40 GIAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CCCOc2ccccc2)C1=O 8526840 MRNJCHNGWINLQF-IBGZPJMESA-N 393.270 4.230 0 40 GIAB COc1ccc(C[C@H](NC(=O)Cc2ccccc2F)c2ccc(OC)cc2)cc1 8754626 RKXVRCYFTNQNSW-QHCPKHFHSA-N 393.458 4.486 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccncc1 8845954 ATDFOWUPYLYEKJ-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1 8959836 AOLWVIIGUYOANK-UHFFFAOYSA-N 382.460 4.475 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9744078 WESVZBAUMKGRRC-GGAORHGYSA-N 399.446 4.394 0 40 GIAB Cc1ccc(C(C)C)cc1OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10444013 BZBKBQFJLDRQEC-UHFFFAOYSA-N 394.515 4.375 0 40 GIAB Cc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1Br 10916944 PSPVCGIXOXHPAJ-UHFFFAOYSA-N 392.278 4.440 0 40 GIAB Cc1nn(CC(=O)N2CCC[C@@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 12188129 CSFYNKFKFOJHBB-GOSISDBHSA-N 382.895 4.108 0 40 GIAB Cc1nc2ccc(C(=O)NC3CCN(Cc4cccc(F)c4)CC3)cc2s1 12201777 CNRJJTLJSLGKLG-UHFFFAOYSA-N 383.492 4.138 0 40 GIAB CCc1ccc([C@H](C)NC(=O)CSc2nncn2-c2ccc(C)cc2)cc1 12521853 PBANFIIKGLYAAU-INIZCTEOSA-N 380.517 4.108 0 40 GIAB CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2n1C1CCCCC1 12525197 GTXPCKVAXFZOBL-UHFFFAOYSA-N 388.537 4.258 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 12796022 NTGCZTMBJYJWMO-UHFFFAOYSA-N 385.423 4.449 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2sc(-c3ccccc3)nc2C)c(C)c1 12817010 PVIVOOLUGBQTML-UHFFFAOYSA-N 393.512 4.412 0 40 GIAB COc1ccc(NC(=O)c2ccc(CN3CCn4cccc4[C@@H]3C)cc2)cc1 12866663 SNFSMIUQHWMWGO-KRWDZBQOSA-N 375.472 4.326 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1N1CCCC1=O 12983127 FDLGVEVBEZGPMG-UHFFFAOYSA-N 396.796 4.416 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)CCc4ccccc4)cc3)nn2)n1 13009685 CEXMSXKCWQPLDE-UHFFFAOYSA-N 398.470 4.286 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1 13058400 ZKFNNBYGYKJSND-UNMCSNQZSA-N 398.572 4.289 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716097 ACZKHGGQPMOFHP-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1cc(OC)c(Br)c(OC)c1 14189159 VKHVXCYZCZCTNS-UHFFFAOYSA-N 378.266 4.129 0 40 GIAB CCc1ccc2nc(NC(=O)c3ccccc3OCc3noc(C)n3)sc2c1 14775634 CSZOYBFJFQKKBP-UHFFFAOYSA-N 394.456 4.381 0 40 GIAB CCOc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)cc1OC 15641403 PYFBQGBMVGTQHN-UHFFFAOYSA-N 385.851 4.244 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCC2)o1 15860248 NVYSIXZGGRNKLV-SFHVURJKSA-N 390.911 4.190 0 40 GIAB O=C(c1ccccc1)[C@@H]1C(/C=C/c2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 16020985 CBAZFOCQDJTTPE-VYOVGOFPSA-N 394.430 4.433 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc2c(O)cccc12 17079012 FVJCFHFKANPOGW-UHFFFAOYSA-N 386.860 4.334 0 40 GIAB Cc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2c1 18088244 CKXLBBXTRBFNOM-JOCHJYFZSA-N 397.478 4.094 0 40 GIAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 18243951 XMZARZWBSKCLII-IRXDYDNUSA-N 397.858 4.281 0 40 GIAB COc1ccccc1CN1CCC([C@@H](NC(=O)C(C)(C)C)c2ccccn2)CC1 19082073 WVVUEROKQQGUQV-JOCHJYFZSA-N 395.547 4.206 0 40 GIAB CCC[C@H](C(=O)N1CCC[C@@H]1c1ccc(OC)cc1OC)n1nc(C)cc1C 19501787 MWXUIOYZGIJGBB-WOJBJXKFSA-N 385.508 4.222 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C(C)C)CC1 19700418 NYDAKTHCAWNXSN-UHFFFAOYSA-N 396.506 4.046 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 20042965 HSXAYZHHAWDFSO-YVWYTEFXSA-N 392.543 4.237 0 40 GIAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC 22074397 IURNDMYDGGOMTK-UHFFFAOYSA-N 393.911 4.487 0 40 GIAB O=C(NCc1cc(-c2cc3ccccc3o2)on1)c1cc2ccccc2oc1=O 22768815 QSLQWEBDKIQLQY-UHFFFAOYSA-N 386.363 4.124 0 40 GIAB Cc1ccccc1C(=O)Nc1ccnn1Cc1cc(Br)cs1 23228855 LAOZUCZIRRWSOP-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB CC1(C)Cc2cccc(OCCNC(=O)c3ccccc3C(F)(F)F)c2O1 24450904 YIWXDTYOMCFTOE-UHFFFAOYSA-N 379.378 4.228 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 27793478 OUGZNIRRPPIZFH-AZUAARDMSA-N 384.520 4.432 0 40 GIAB Cc1nn(Cn2ccc(C(=O)Nc3cccc(Cl)c3C)n2)c(C)c1Cl 28237637 JSTJOCDYRNPTGC-UHFFFAOYSA-N 378.263 4.070 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1 30206335 PQLKEFPBQAQBMX-UHFFFAOYSA-N 382.847 4.255 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccc(-n2cccn2)cc1C(F)(F)F 31967467 ULWRMTMRBMCNEM-UHFFFAOYSA-N 379.313 4.048 0 40 GIAB CC(=O)N([C@@H]1CCOC(C)(C)C1)[C@H](c1ccccc1)c1ccc2c(c1)OCO2 32123882 NVSXDYDTDUZRTM-DENIHFKCSA-N 381.472 4.311 0 40 GIAB biogenic Cc1ccc(CN(CCc2ccccc2)Cc2nnnn2-c2ccccc2)s1 32759821 AYHSDHKSVYFPMP-UHFFFAOYSA-N 389.528 4.277 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1cccs1 32882701 YSPBEGHJNOQSCE-FQEVSTJZSA-N 395.528 4.203 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cnc2c(c1)c(C)nn2C 32914446 FGJOYEUJYLHAPD-UHFFFAOYSA-N 395.463 4.024 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1ccnc(Oc2ccccc2)c1 32930538 DHZIRBJIPICYIJ-UHFFFAOYSA-N 397.272 4.495 0 40 GIAB CCn1c(SCc2cc(=O)c3cc(C)ccc3[nH]2)nnc1-c1cccs1 33063633 LKYQSRWVJRAPGE-UHFFFAOYSA-N 382.514 4.469 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1OC 38772145 WVGREZCBBUQOBS-SFHVURJKSA-N 396.531 4.427 0 40 GIAB C[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1F 40024114 UMGPTADTBBKECG-CQSZACIVSA-N 395.400 4.437 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(OC[C@H]3CCCO3)c2)c1C 40062870 DKHLIQDYTJROPY-HXUWFJFHSA-N 389.517 4.279 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1ccc2c(c1)OCCO2 40128004 OSPIQFBWTMFYMA-UHFFFAOYSA-N 397.862 4.095 0 40 GIAB O=C(CCSc1ccc(F)cc1)Nc1ccc(Cn2ccccc2=O)cc1 40135124 OCIMJYJKRTVXMG-UHFFFAOYSA-N 382.460 4.157 0 40 GIAB CCOc1ccccc1NC(=O)COc1ccc(CC)cc1Br 40942557 WAFSXDAYKVRKNL-UHFFFAOYSA-N 378.266 4.428 0 40 GIAB CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(OCC)cc1 41077058 BXMXFEGEUVWCBT-UHFFFAOYSA-N 379.460 4.371 0 40 GIAB CC(=O)N(c1nc(C)c(C(=O)Nc2ccc3cc[nH]c3c2)s1)C1CCCC1 44903050 SNXXLJIUTOSCGX-UHFFFAOYSA-N 382.489 4.481 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccnc2)cc1OC(C)C 44917906 QGJDNHRLKIAYMH-INIZCTEOSA-N 378.432 4.187 0 40 GIAB Cc1cc(N2CCSCC2)ccc1N[C@H](C)C(=O)Nc1nc(C)c(C)s1 51186300 CELGLOSEOKNVMC-CQSZACIVSA-N 390.578 4.061 0 40 GIAB O=C(CCc1ccccc1)NC1(c2nc(-c3ccncc3)no2)CCCCC1 65257818 LPRNZGURCFVHAO-UHFFFAOYSA-N 376.460 4.040 0 40 GIAB O=C1NCCCC[C@@H]1Oc1ccc(OCc2ccc(F)c3cccnc23)cc1 65562941 ANOLISXIYDGBHO-FQEVSTJZSA-N 380.419 4.000 0 40 GIAB COc1cccc([C@H](CNC(=O)Nc2cnc3ccccc3c2)N2CCCC2)c1 69413732 YELQVIKSWOOCLN-QFIPXVFZSA-N 390.487 4.202 0 40 GIAB Cc1nc2sc(C(=O)Nc3cccc4c3ccn4C(C)C)c(C)c2c(=O)[nH]1 71288030 AOUQPHBSXUCXDI-UHFFFAOYSA-N 380.473 4.389 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(-n2ccnc2)nc1 95356826 WEKPQLMMOCRWMZ-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB COc1ccccc1CNC(=O)c1ccc2onc(-c3csc(C)n3)c2c1 96037857 PLKZGZXIMVOXGZ-UHFFFAOYSA-N 379.441 4.198 0 40 GIAB CC(C)[C@@H](NCc1ccc(F)cc1)c1cc(O)n2nc(-c3ccccn3)cc2n1 100744444 KKOCJOVNNHYTFI-JOCHJYFZSA-N 391.450 4.123 0 40 GIAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccccc1Br)n2C 100819106 RKXYTSMDQNYQIV-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NC[C@H]1CCCN(c2nccs2)C1 206832508 COKJKEVCNMUIOS-CYBMUJFWSA-N 398.359 4.415 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 219554248 UKLZYDFHROCQAM-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222572972 HVFUZUNPSXRJAS-CIISACIHSA-N 375.881 4.039 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1 222625639 TWIDZZDPIISSGL-IWMITWMQSA-N 390.512 4.470 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(Cc2ccccc2Cl)CC1 223088422 UBKRNEHGYJJLTD-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224352002 STPFWBIEVCDRCZ-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(OC)cc1 224475066 BOVCPHBLYIDZHM-SFHVURJKSA-N 379.909 4.415 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225003621 HOFCNSZSGJOKIZ-PMACEKPBSA-N 380.532 4.178 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccccc2C)c(OC)c1 225360508 PZHGOMGPSNNSGW-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB COC[C@H]1CN(Cc2ccsc2)CC12CCN(Cc1cccs1)CC2 247820583 CVZUWZKLKBAFLE-GOSISDBHSA-N 376.591 4.170 0 40 GIAB Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)c3c[nH]nc3C)C2)n1 257334888 YHUJOOZSELWNFW-MRXNPFEDSA-N 393.466 4.324 0 40 GIAB CCCC[C@@H](CC)CNC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 408706882 GVVIRXPSYZUYDW-LJQANCHMSA-N 380.532 4.267 0 40 GIAB O=C(Nc1ccc2nccnc2c1)c1ccc(OC(=S)N2CCCCC2)cc1 408978170 YPEWQIBMAOULSI-UHFFFAOYSA-N 392.484 4.032 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 409124577 IHFHQYNVKQDIKG-UHFFFAOYSA-N 391.265 4.042 0 40 GIAB CC(C)c1nccn1CC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615128861 WKBAHCXVGPWIOF-QHCPKHFHSA-N 398.526 4.196 0 40 GIAB O=C(NC[C@H](O)CCc1ccccc1)N[C@H]1CC[C@@H](c2ccc(Cl)cc2)C1 1682006603 NKLVGWWDRNQIAH-HLAWJBBLSA-N 386.923 4.269 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)s1)c1ccc(OC(F)(F)F)cc1 1775968359 CQJWXYOFYPZNAB-ZDUSSCGKSA-N 397.374 4.370 0 40 GIAB COc1cc(OC)c([C@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc1OC 818087 NKUIRPPKUVSZMT-QFIPXVFZSA-N 379.460 4.474 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[nH]c2ccccc23)cc1C 863267 WAFBVQSMSJTMNA-ZDUSSCGKSA-N 377.473 4.242 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 1410961 CIEDKKCYVTZEJE-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCOc1ccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1786182 SCFHYLKVDBGUFI-UHFFFAOYSA-N 391.254 4.170 0 40 GIAB Cc1cccc(N2C(=O)S[C@@H](Nc3cccc(Br)c3)C2=O)c1 2410710 XCYSQSIIETUJGO-CQSZACIVSA-N 377.263 4.396 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 2630704 VFKXBROXQUBFNB-INIZCTEOSA-N 392.421 4.130 0 40 GIAB COc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 2887553 SDXSMXYYIMOBEK-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB Cc1ccc(OCCC(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 3329595 VUHGWDFUQCVMHE-CQSZACIVSA-N 395.377 4.353 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1cccc(Oc2ccccc2)c1 3428559 CZDSYMYVYVUSCA-UHFFFAOYSA-N 387.435 4.221 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)c1 4164079 VKIFCBXEKQLEOY-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB O=C1CCCC[C@H]1Sc1nnc(COc2ccccc2Cl)n1C1CC1 4791134 CYDMAXCISBZKQR-MRXNPFEDSA-N 377.897 4.449 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 4815093 XHMWSWOFGDMUOP-MOPGFXCFSA-N 378.863 4.409 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1)c1ccc(F)cc1 5017621 BRWFATZHPYGPEO-WDEREUQCSA-N 376.482 4.030 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2F)CSC3)c(C)c1 5077848 UFPMKLVXDHOEII-UHFFFAOYSA-N 397.475 4.393 0 40 GIAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(C2CCCCC2)cc1 5184437 BXZGPLONHHHZRO-UHFFFAOYSA-N 390.439 4.011 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)NCCc4cccc(F)c4)c(C)c3cc12 5302295 BXUPAZJZGKLGJU-UHFFFAOYSA-N 393.414 4.197 0 40 GIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCC[C@@H]1C 5510578 VCYSEAMKGDCZTP-ZDUSSCGKSA-N 392.546 4.466 0 40 GIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 5715536 KBOXUWFMJQJGIK-IBGZPJMESA-N 386.517 4.201 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cccc2ccccc12 5795938 LFAVMAUSOBQYLW-OAQYLSRUSA-N 388.492 4.333 0 40 GIAB CCc1cc2oc(=O)cc(COC(=O)COc3ccc(C)cc3)c2cc1Cl 6083810 OYNKMOHTEPFBQW-UHFFFAOYSA-N 386.831 4.439 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1C 6146763 QCUCCMIVMGBYLQ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CCCC(=O)O 6189808 JUEQCFHMZIICFI-UHFFFAOYSA-N 375.446 4.012 0 40 GIAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(N)=O)cc1 6205299 ZKLGKNSZNYQMCH-XMMPIXPASA-N 395.462 4.174 0 40 GIAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1 6345764 GFDJGYVEGBWXGQ-QGZVFWFLSA-N 396.487 4.253 0 40 GIAB O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2 6576871 QYCGHCGVHINPBT-NMNUPHIUSA-N 383.463 4.423 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@H](Nc2cccc(C)c2)c2ccccc2)cc1 6804077 FYCVBVDXRPFLBA-QFIPXVFZSA-N 380.513 4.435 0 40 GIAB CCCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 7121535 ICEAOJXRTLBVCY-UHFFFAOYSA-N 380.517 4.333 0 40 GIAB O=C1CCCN1CCCNc1ncnc2scc(-c3ccc(Cl)cc3)c12 7654032 DYUHLMWSBRWHMC-UHFFFAOYSA-N 386.908 4.436 0 40 GIAB CCc1oc2ccccc2c1/C=C/C(=O)N(C)CC(=O)Nc1cccc(OC)c1 7965118 YPWBWVDVNAKLIN-OUKQBFOZSA-N 392.455 4.114 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(C)cc2OCC)cc1 8132557 FJRTYWZCZYERRI-UHFFFAOYSA-N 397.880 4.025 0 40 GIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2c(F)cccc2F)c1 9226172 TYKOENQEHIQILG-UHFFFAOYSA-N 396.393 4.156 0 40 GIAB Cc1ccc([C@H](NC(=O)C[C@@H](NC(N)=O)c2ccccc2)c2cccs2)cc1 9897154 NRZHDSSYQZKLRT-NQIIRXRSSA-N 393.512 4.062 0 40 GIAB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10334129 GIXNJCYLMSPCMV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)c1 10338579 NZZQGLAKVCHKIF-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1nccs1)C1CCN(Cc2ccc(F)cc2)CC1 12365676 CFXZGUIVNWFEQX-SFHVURJKSA-N 389.540 4.398 0 40 GIAB Cc1cc2nnc(S[C@@H](C)C(=O)NCCc3cccs3)n2c2ccccc12 12528344 QWBZEPPLSJAXQP-AWEZNQCLSA-N 396.541 4.092 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2csc(C)n2)c(OC)c1 12533011 CXJQDQQSRDLXEM-IBGZPJMESA-N 381.457 4.240 0 40 GIAB COc1cc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc(OC)c1 12550154 AUSASIABAKBXAC-UHFFFAOYSA-N 393.468 4.261 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(F)c(Cl)c1 12562126 STFBMOLUPNEHCL-GFCCVEGCSA-N 375.831 4.045 0 40 GIAB CCc1cc2c(CN3CCC[C@@H]3c3ccc(OC)cc3)cc(=O)oc2cc1O 12766630 ZMKRSQDXGRNHMG-HXUWFJFHSA-N 379.456 4.407 0 40 GIAB Cc1ccc(O[C@H](C(=O)NC2CC2)c2ccc(F)cc2)c(Br)c1 12908914 YZAVMMREMFUOCG-KRWDZBQOSA-N 378.241 4.295 0 40 GIAB O=C(CSc1ccccc1C(=O)NCC1CC1)NC12CC3CC(CC(C3)C1)C2 12911626 HNDJUGVPAHTWQH-UHFFFAOYSA-N 398.572 4.004 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCc2ccccc21 13668139 XUWCXRCXBJXPOY-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB O=C(Nc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)s1)c1ccco1 14200207 OSYVKLWWNYHEDH-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB CC(C)Cn1c(SCc2ncc(Cl)n2C)nnc1-c1ccccc1F 14758668 JJVNFHXEGNDYDJ-UHFFFAOYSA-N 379.892 4.419 0 40 GIAB C[C@@H](NC(=O)c1cccc(I)c1)c1ccc(F)cc1F 15694266 WEECQGHSHIWECN-SECBINFHSA-N 387.167 4.060 0 40 GIAB O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1cccc(Cl)c1 17150007 KRHIBIXSCLRIEF-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)CCC3CCCC3)cc21 17286439 SHHFVUQQSUKLGD-UHFFFAOYSA-N 378.538 4.088 0 40 GIAB COc1ccc(OC)c(NC(=O)CCn2c(C(F)(F)F)cc3cccnc32)c1 19551805 LKEZVRBBSHOHOV-UHFFFAOYSA-N 393.365 4.101 0 40 GIAB Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCCc3ccccc3Cl)cc12 19565312 QNZCAGQPWKBZHE-UHFFFAOYSA-N 392.890 4.008 0 40 GIAB Cc1cc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc(C2CCNCC2)n1 19570476 AEBRFNFOGFNTPJ-UHFFFAOYSA-N 388.471 4.297 0 40 GIAB O=C(c1ccccc1)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744858 UPGBKCDWJKTOMY-HSZRJFAPSA-N 390.527 4.368 0 40 GIAB c1ccc(CN2CCc3c(sc4ncn5nc(-c6ccco6)nc5c34)C2)cc1 20566766 BPWYIGTWZUHPSP-UHFFFAOYSA-N 387.468 4.157 0 40 GIAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)c(C)c1 20746001 UULGBEJRIGJKBH-JOCHJYFZSA-N 377.488 4.041 0 40 GIAB CCc1c(C)n(CC(=O)c2ccc(Cl)cc2)c2nc3ccccc3n2c1=O 20798313 KDKPZZSJOHHOAN-UHFFFAOYSA-N 379.847 4.056 0 40 GIAB Cc1nn(CCC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1Br 28238828 CCKWXWMTZGNMQF-UHFFFAOYSA-N 390.203 4.310 0 40 GIAB Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(C(F)(F)F)ccc12 29054269 FNXIWZCZMZYVHX-UHFFFAOYSA-N 394.374 4.282 0 40 GIAB COc1cc(C(=O)NCc2ccc(-c3ccc(F)cc3)o2)cc(OC)c1OC 29673055 LCXJGYRDSKFHFV-UHFFFAOYSA-N 385.391 4.042 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC(O)=Nc2cc(-c3ccc(F)cc3)nn21 32094830 UGINQQQIBGURRT-INIZCTEOSA-N 386.333 4.139 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3ccc(Cl)cc3)no2)cc1 32623305 OBBTZHMEUYHOME-UHFFFAOYSA-N 387.823 4.196 0 40 GIAB Cc1csc(NC(=O)COc2cccc(-c3nc(-c4ccccc4)no3)c2)n1 33012342 WIMCCOVUZHSYLK-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB O=C(CCN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(Cl)c1 36643881 WYVHRHQONGKUAS-KRWDZBQOSA-N 378.925 4.411 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCC[C@H](C(F)(F)F)C1 40079909 MOWZUDOHNJQNTM-YRYLYKBFSA-N 390.405 4.475 0 40 GIAB CCN(Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1)C(=O)C(F)(F)F 40088015 ZUFVLJUUUCONTP-DHZHZOJOSA-N 394.368 4.388 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2oc3c(c2C)C(=O)CCC3)ccc1OC(C)C 40133723 YXSKGDBYFGQSQE-CQSZACIVSA-N 385.460 4.394 0 40 GIAB COc1ccc(N2C(=O)[C@@H](Oc3ccc(C)cc3C)[C@@H]2c2cscn2)cc1 40157656 RDIXFYAWKHAZPY-PMACEKPBSA-N 380.469 4.304 0 40 GIAB COc1ccccc1OCCNC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1 41157519 JMTYLKUMZZDPLH-UHFFFAOYSA-N 392.455 4.038 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccccc2-n2nc(C)cc2C)c(OC)c1 44209205 IIYRDQDFXCKKKC-UHFFFAOYSA-N 394.475 4.170 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)N(C4CC4)[C@H](C)C4CC4)cc(C)nc32)cc1 47448996 XKNHWAFEAHXOBI-QGZVFWFLSA-N 388.515 4.500 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccccc1CN1C[C@@H](C)C[C@@H](C)C1 48333534 TZMFKMZIBDQWDY-CALCHBBNSA-N 383.536 4.018 0 40 GIAB O=C1N(c2cccc(Cl)c2)c2ncccc2S(=O)(=O)N1Cc1ccccc1 49420976 WZPSSDDEAXWGFG-UHFFFAOYSA-N 399.859 4.198 0 40 GIAB COc1cccc(N2CCN([C@@H](C)c3nnc(-c4cccc(Cl)c4)o3)CC2)c1 58039650 VDCVJNNBBFBQIM-HNNXBMFYSA-N 398.894 4.282 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\N=C(c2ccccc2)OC1=O 58244906 WHNGJLZHXWYESQ-BOPFTXTBSA-N 381.794 4.318 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 72062337 NPUWYHWMJDESJH-ZDUSSCGKSA-N 389.381 4.477 0 40 GIAB COc1ccccc1[C@H](C)Nc1c(C)c(C)nc2cc(C3CCOCC3)nn12 72337430 QRBDBEFGHPWGLH-INIZCTEOSA-N 380.492 4.422 0 40 GIAB Cc1cc(Oc2ccc(F)cc2)nc(C2CCN(C(=O)c3cscn3)CC2)n1 72362656 MAEOTTKDXZZVKM-UHFFFAOYSA-N 398.463 4.193 0 40 GIAB O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 72405323 ZRDVMISLMILALN-NSHDSACASA-N 387.461 4.002 0 40 GIAB CC(C)Oc1cccc([C@H](C)NC(=O)c2cccc(Nc3cnn(C)c3)c2)c1 78995567 ZHVGRNRGLXEWLU-INIZCTEOSA-N 378.476 4.442 0 40 GIAB Cc1nc(CN2CCN(C(=O)Nc3cc(Cl)c(C)c(Cl)c3)CC2)oc1C 89534611 SGRRRCYBGHCIID-UHFFFAOYSA-N 397.306 4.256 0 40 GIAB COc1ccc(CNC(=O)NCc2sc(-c3ccccc3F)nc2C)cc1 90592990 ZFBBLRRRUDKFOL-UHFFFAOYSA-N 385.464 4.266 0 40 GIAB O=C1N(Cc2ccccc2)c2ccccc2C12CCN(Cc1nccs1)CC2 96052529 AAYBZWXTTRBATO-UHFFFAOYSA-N 389.524 4.224 0 40 GIAB CSc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1 96103632 QGOSXKXGVHORPM-NYYWCZLTSA-N 392.524 4.355 0 40 GIAB CCCNC(=O)c1cc2ccc(-c3cccc(OC)c3)cn2c1-c1cocn1 96267045 QTNCORCICFZTJP-UHFFFAOYSA-N 375.428 4.410 0 40 GIAB Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc(C)c(Br)c3)C2=O)c1 100154888 BZCSQQJTCVUZFX-INIZCTEOSA-N 386.289 4.497 0 40 GIAB COc1ccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2)C3)cc1 100426362 IPUANSIRXSYGDB-PMACEKPBSA-N 393.487 4.043 0 40 GIAB CCCn1c(=O)c(C(=O)Nc2ccccc2C(F)(F)F)c(O)c2ccccc21 100534713 JNVJBRUXLPOKNC-UHFFFAOYSA-N 390.361 4.388 0 40 GIAB CNc1c(NC(=O)Nc2ccccc2Br)c(=O)oc2ccccc12 101094824 YVOLZHWGTRMKOO-UHFFFAOYSA-N 388.221 4.241 0 40 GIAB COc1ccc(C2=N/C(=C/C(Br)=C/c3ccccc3)C(=O)O2)cc1 105739865 VGFYVXGQIFEBFP-AJGWWKNYSA-N 384.229 4.319 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCc1ccc(OC)c(OC)c1 216362037 AOQUZHUXMOPIBC-NRFANRHFSA-N 393.483 4.373 0 40 GIAB CC[C@@H](NC(=O)c1ccccc1SC(C)C)c1ccc(S(C)(=O)=O)cc1 219658424 PZLXPWXAAAMEJD-GOSISDBHSA-N 391.558 4.472 0 40 GIAB Cc1cccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 220133798 SAIIHDNHUUVBMQ-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB CCOC(=O)c1cc(NC(=O)COc2cccc3c2CCCC3)ccc1Cl 224508890 PSPKBZHBCWQVIY-UHFFFAOYSA-N 387.863 4.413 0 40 GIAB CCCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224819492 UQZPBYMJQPSCGH-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225092822 GRCPLLBFFLKIRV-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225442450 MXZOORDQWFKSMP-QHCPKHFHSA-N 394.559 4.304 0 40 GIAB O=C(Nc1cnc2cc(C(F)(F)F)nn2c1)C1(c2cccs2)CCCC1 225572309 XFBVWEKZONWUEK-UHFFFAOYSA-N 380.395 4.260 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225590075 WFCQXAGVPCWBLJ-BETUJISGSA-N 393.742 4.352 0 40 GIAB S=C(NCCOc1ccccc1Cl)Nc1ccc(Br)cc1 225779455 QHQLSNINEJPWAI-UHFFFAOYSA-N 385.714 4.468 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc(-c2cc3ccccc3oc2=O)c(OC)c1 226358466 RYAKCRRXTKLFQG-UHFFFAOYSA-N 391.345 4.384 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@H]2CCCN(Cc3nccs3)CC2)ncn1 257218700 DEEFWJLPOXCNDK-INIZCTEOSA-N 383.521 4.050 0 40 GIAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(O)c4)OCC[C@@]31C2 257250597 JNFPUJNUAJWTMP-UALQTUHCSA-N 387.520 4.200 0 40 GIAB O=C(CC1CC1)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC3CCC3)c12 306140252 UOBIEHJZNPJUPG-UHFFFAOYSA-N 391.515 4.360 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C)ccc1OC 408587269 SSFSWKVUHHPBQN-UHFFFAOYSA-N 398.868 4.026 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N(C)Cc2nnc(-c3ccc(C)cc3)o2)cc1 408713985 FQUDEOHSZOUYHY-MRXNPFEDSA-N 381.501 4.493 0 40 GIAB CCCCCC1=NN(C(=O)COc2ccc(C)c(C)c2)[C@@](O)(C(F)(F)F)C1 408956306 QNDXZNGQGIBIFN-SFHVURJKSA-N 386.414 4.102 0 40 GIAB COc1ccccc1-c1nc(C2CCN(Cc3ncccc3Cl)CC2)no1 528468708 FXXBCKKPUZKNKQ-UHFFFAOYSA-N 384.867 4.173 0 40 GIAB COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCN(c4ccccc4)C3)cc21 537798636 IFVNJPDDCBPGIU-HXUWFJFHSA-N 392.503 4.078 0 40 GIAB COC1(C(F)(F)F)CCN(C(=O)Nc2ccnc(-c3ccccc3)c2)CC1 563546200 HBGNQTDOHFETPG-UHFFFAOYSA-N 379.382 4.324 0 40 GIAB Cc1ccncc1CC(=O)N1CCCCC[C@@H]1c1noc(-c2ccc(F)cc2)n1 585107775 PAXJSRRWXOYSHM-LJQANCHMSA-N 394.450 4.266 0 40 GIAB CCN1CCCCCCN(C(C)=O)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582264 PSACRUXOHXOZBO-IRLDBZIGSA-N 386.536 4.261 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N[C@H]2COC(C)(C)C2)c1C 666456861 YFOKTDFSFBPYTP-QGZVFWFLSA-N 384.476 4.272 0 40 GIAB Cn1nccc1-c1ccc(CNC(=O)CCc2c(Cl)cccc2Cl)cn1 827820380 CSCYAMSJPLINKB-UHFFFAOYSA-N 389.286 4.038 0 40 GIAB Oc1nnc(SCc2cc(Cl)cc3ccccc23)n1C[C@@H]1CCCO1 1640651823 PETHSRCBFDOFRH-HNNXBMFYSA-N 375.881 4.262 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1 885980 VWTLFNJUXVVFJP-UHFFFAOYSA-N 388.427 4.080 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)c1ccc2c(c1)OCCO2)OCO3 930048 ZXOWYNJVELPGJV-UHFFFAOYSA-N 395.436 4.018 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(C)c1 1221534 JXJQGQADGLRAOJ-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CC(C)Cc1cc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)c2ccccc2n1 1361198 DVEMTIYWSTUCCI-INIZCTEOSA-N 382.504 4.428 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 1364546 YDSSBHVMXVTYQQ-UHFFFAOYSA-N 378.501 4.243 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc2cc(Cl)ccc2oc1=O 1430420 GCXBIEFHKZVHLA-UHFFFAOYSA-N 398.821 4.348 0 40 GIAB CC(=O)Oc1cc(C)c2c(c1)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=O)N1 1441341 CPICVDHGSFJJEY-WZONZLPQSA-N 394.471 4.013 0 40 GIAB CCOc1ccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)cc1 1452558 DZOUPQHMSOTYGZ-HXUWFJFHSA-N 380.469 4.198 0 40 GIAB Cc1c[nH]c2cccc(OC[C@H](CNC(C)(C)C)OC(=O)c3ccccc3)c12 1898476 YMEKUWLYUSAUHI-SFHVURJKSA-N 380.488 4.469 0 40 GIAB CC(C)CCNC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 2061879 HMYMWMRMAPAQEK-SNVBAGLBSA-N 393.119 4.141 0 40 GIAB COc1cccc(-c2coc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc23)c1 2146525 BBJAQOIEFXBQDG-UHFFFAOYSA-N 378.380 4.459 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)N[C@H](Nc2ccccc2)C(Cl)(Cl)Cl)cc1 2254506 CSMBUUYTJDPHOO-AWEZNQCLSA-N 393.723 4.082 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C\c3cc(OC)ccc3OC)C2=O)cc1 2410738 IVYBVOOPDLWJMW-PDGQHHTCSA-N 385.441 4.343 0 40 GIAB COc1cc2c(cc1NS(=O)(=O)c1ccccc1OC)oc1ccccc12 2635979 NDOVIGDTBVKWHD-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 3289664 QBDUQDKQAULFHG-UHFFFAOYSA-N 394.393 4.347 0 40 GIAB CC(C)CCNC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 3487790 KGUCPOGGHVIVPY-UHFFFAOYSA-N 386.546 4.250 0 40 GIAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccco1 4078265 GLTOQJPCYJWKIL-UHFFFAOYSA-N 396.291 4.438 0 40 GIAB C[C@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1C)c1ccccc1 4148125 ZIVSRJXOYCWDLP-ZDUSSCGKSA-N 382.514 4.093 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2CC(C)C)c1 4264697 ZNVTYJKVNCIKAT-UHFFFAOYSA-N 399.516 4.440 0 40 GIAB Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3cccc(C)c3)C[C@H]2C)c1 4658102 ZOMZPINTLRVLSJ-LJQANCHMSA-N 398.514 4.147 0 40 GIAB O=C1N/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1 4690464 NQWAYGKKAFYNOG-PXLXIMEGSA-N 384.435 4.359 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCCCCC2)cc1 4744677 RKLKCXVCBWPEGQ-UHFFFAOYSA-N 386.473 4.456 0 40 GIAB O=C(NC1CCCCC1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1 4982878 OPTNXURWSKKLQJ-UHFFFAOYSA-N 385.487 4.193 0 40 GIAB C[C@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1 5037082 ONKKQDIWBGDNAI-ZDUSSCGKSA-N 391.452 4.475 0 40 GIAB COc1ccc(CCC(=O)NC[C@H](c2ccco2)N2CCc3ccccc32)cc1 5152762 CFKXMZZOYRKAEX-JOCHJYFZSA-N 390.483 4.141 0 40 GIAB O=C(CCNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 5461852 QOSSHOXTLHOVRN-UHFFFAOYSA-N 392.886 4.366 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c1C 5955681 WVZIQVWBFUHAMX-UHFFFAOYSA-N 393.439 4.038 0 40 GIAB Cc1ccc2c(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)cc(=O)oc2c1 6087285 FHQWXOSYTWJQMV-UHFFFAOYSA-N 387.222 4.166 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1F 6320556 PGNMRDKZQIXBQL-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nncn2-c2cccc(Cl)c2)cc1F 7207860 DDTJFCNFQZLQBP-LBPRGKRZSA-N 390.871 4.488 0 40 GIAB C[C@@H](Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 7224736 QRERHLVUQJQDKS-OAHLLOKOSA-N 375.428 4.017 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1ccc(Cl)cc1 7915948 CYUWBWCQPLONBT-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB COc1cccc(NC(=O)Cn2c(NCc3ccccc3)nc3ccccc32)c1 7985737 YJFZPTRAFDYBOJ-UHFFFAOYSA-N 386.455 4.296 0 40 GIAB O=C(NOCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 8096711 MBXRSXQOWGVEPV-UHFFFAOYSA-N 375.453 4.462 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8156110 UBBLCHPUPBBOIJ-HXUWFJFHSA-N 376.456 4.235 0 40 GIAB CCOc1cc2c(cc1CNC(=O)Cc1c(F)cccc1Cl)O[C@@H](C)C2 8270079 PATOKZXAZFSVFE-LBPRGKRZSA-N 377.843 4.060 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cc1 8654823 CHNYXSZCNGCCPY-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(-n3cccc3)cc2)c1 8721318 RWOMUQATQXDNIR-NRFANRHFSA-N 376.456 4.472 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1SC[C@H]1CCCO1 9217078 RQLDMCXCNAOBCD-QGZVFWFLSA-N 395.528 4.046 0 40 GIAB CC[C@@H](C)c1ccc([C@H](NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1 9794135 CQKYFNMPOCOXEC-WIYYLYMNSA-N 395.551 4.219 0 40 GIAB Cc1ccc([C@@H](NC(=O)C[C@@H](NC(N)=O)c2ccccc2)c2cccs2)cc1 9897156 NRZHDSSYQZKLRT-WIYYLYMNSA-N 393.512 4.062 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 10127795 MXUYAQYWLFHHRW-BPAFIMBUSA-N 399.535 4.299 0 40 GIAB CCOc1cc2c(cc1CN1C[C@@H]3CCC[C@H](C1)C3(O)c1ccccn1)CCC2 12135193 KSOZHVLMOCISGD-OFFJZUQKSA-N 392.543 4.089 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3ccccc3OCc3noc(C)n3)sc2c1 12774112 YYDBCQWTFQMHAI-UHFFFAOYSA-N 394.456 4.436 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O 12824215 CTIKWTYCCADPSE-GOSISDBHSA-N 388.471 4.019 0 40 GIAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CC=C(c2ccccc2)CC1 12862682 FDFLBEIMCBNESS-UHFFFAOYSA-N 387.483 4.360 0 40 GIAB O=C(NC1CCC(O)CC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12890670 GDKFEAIXOUZYSC-UHFFFAOYSA-N 395.890 4.226 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)c(OC)c1OC 16506237 NTAXIUGPDYMYCZ-UHFFFAOYSA-N 398.484 4.326 0 40 GIAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@H]32)cc1 16779119 DBNZSTWAWLVZQS-IXDOHACOSA-N 395.505 4.169 0 40 GIAB Cc1cccc(O[C@@H](C)c2nnc(NC(=O)Cc3c(C)noc3C)s2)c1C 19235693 AVGYDGHWYVJPET-AWEZNQCLSA-N 386.477 4.081 0 40 GIAB COc1cc2c(cc1CN[C@H](Cc1ccsc1)c1nc(C)cs1)OCO2 19240220 ZYUQDNTYKZTYFN-OAHLLOKOSA-N 388.514 4.324 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 19400483 RDCZZDSXLRNKBC-REWPJTCUSA-N 392.547 4.240 0 40 GIAB CCN(C(C)=O)[C@@H]1CN(Cc2cncn2Cc2ccccc2)C2(CCCCC2)C1 19703848 OFAJAGLXPVRXKN-QFIPXVFZSA-N 394.563 4.077 0 40 GIAB Cc1nc([C@@H]2CCCCN2Cc2cccnc2)ncc1C(=O)Nc1ccccc1 19766274 ZZFOIBNOCPOQBM-NRFANRHFSA-N 387.487 4.160 0 40 GIAB CCOC(=O)c1cnn(-c2nc3ccc(OC)cc3s2)c1-c1ccccc1 19910331 AJPOUXZXMYVDOG-UHFFFAOYSA-N 379.441 4.334 0 40 GIAB O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)c(Cl)c1 19942441 NDURWSZBPXPOAJ-UHFFFAOYSA-N 378.284 4.484 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)O)cc2C)cc1Br 20142346 PFCOXZYLRGXBGR-UHFFFAOYSA-N 378.222 4.107 0 40 GIAB O=C(CNC[C@H](c1ccco1)N1CCCCC1)Nc1cccc(Cl)c1Cl 22038332 WOUORRRYFXIWMF-MRXNPFEDSA-N 396.318 4.342 0 40 GIAB CCOc1cccc(C(=O)NCCc2csc(-c3ccc(OC)cc3)n2)c1 27993740 VOEPPSMINFUDKF-UHFFFAOYSA-N 382.485 4.190 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C12CC3CC(CC(C3)C1)C2 30682119 IZRJNXPBKMGJHT-LRYXAPPNSA-N 390.568 4.355 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccc(C)cc3)o2)cc1 30862276 GZQNGTYRZSJXKP-UHFFFAOYSA-N 392.455 4.186 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCCO3)c1ccc2ccccc2n1 32719639 WLRXSWHJHXWRSX-UHFFFAOYSA-N 377.425 4.258 0 40 GIAB CCc1ccc([C@H](CNC(=O)CCC(=O)c2ccc(SC)cc2)N(C)C)cc1 32733300 SWTHASXYVUHMGU-NRFANRHFSA-N 398.572 4.353 0 40 GIAB CCOc1ccc([C@@H]2CCCN2CCS(=O)(=O)c2ccc(Cl)cc2)cc1 32764773 NEFFQWYVEIUJTI-FQEVSTJZSA-N 393.936 4.350 0 40 GIAB c1ccc(-c2nnc3n2[C@H](CSc2ncnc4ccsc24)CS3)cc1 32777251 XCOFDQIVQSQQNE-GFCCVEGCSA-N 383.527 4.389 0 40 GIAB CCCCc1nc(C)c(C(=O)N2CCN(c3ccccc3OCC)CC2)s1 32924047 ODZBEDSDFLQFJI-UHFFFAOYSA-N 387.549 4.155 0 40 GIAB Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 36620873 ZVRMCKCRTFISDE-CYBMUJFWSA-N 386.336 4.345 0 40 GIAB O=C(NCc1cccc(COCc2ccco2)c1)Nc1nnc(C2CC2)s1 40103203 RRNZWUYZWJAAMS-UHFFFAOYSA-N 384.461 4.047 0 40 GIAB O=C(CCc1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2ccsc2)CC1 40110491 OJBQAJYFNGVZQE-OAQYLSRUSA-N 396.556 4.283 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 44852855 WTRFPUKJOYYXRH-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB Cc1ccc2c(Nc3cccc(F)c3)c(C(=O)N3CCSCC3)cnc2n1 49004883 XUUWIRSNQORSTE-UHFFFAOYSA-N 382.464 4.010 0 40 GIAB C[C@@H]1CN(c2ccccc2NC(=O)c2ccc(-c3cnco3)cc2)C[C@@H](C)O1 55686408 UVFNQOWBNJIILD-HZPDHXFCSA-N 377.444 4.208 0 40 GIAB Cn1c(C(=O)Nc2ccc(Cl)cc2C(=O)NC2CC2)cc(Cl)c1Cl 58088973 OMEULYXHPDFCMJ-UHFFFAOYSA-N 386.666 4.130 0 40 GIAB CC(C)Cn1ccc2cc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)ccc21 58326913 ULVPEIWAVBQXTD-HXUWFJFHSA-N 387.430 4.431 0 40 GIAB Cc1c(NC(=O)N[C@H](C)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 58823207 YQLMVUNQVMYFKO-CYBMUJFWSA-N 384.867 4.021 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1OCC 70748291 NMKUNNNCFRVNEK-UHFFFAOYSA-N 377.824 4.176 0 40 GIAB O=C(C1CCCCC1)N1CCC[C@H](Cc2cc(Nc3nccs3)ncn2)C1 72383438 FENUMOPMKGWCEP-OAHLLOKOSA-N 385.537 4.038 0 40 GIAB O=C(C[C@H]1OCCc2ccsc21)N1CCn2cccc2[C@@H]1c1ccccc1 89828153 QUZJBOIBOPMWSS-CTNGQTDRSA-N 378.497 4.185 0 40 GIAB O=C(C[C@@H](O)c1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)nc1 95983666 YTJWNDOIYURXGU-GOSISDBHSA-N 395.846 4.050 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N[C@H]2CCO[C@@H](CC(C)C)C2)c1Cl 95991279 NYXAFAYCJBDPBN-FNQZAJIHSA-N 381.948 4.368 0 40 GIAB NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1Cl)CC2 97655923 GWSBXEALWVOOFK-KAMYIIQDSA-N 392.842 4.017 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1C(=O)Nc1ccc(O[C@H]2CCOC2)cc1 163404198 JZFKAYIPFVZMFF-KRWDZBQOSA-N 397.862 4.254 0 40 GIAB O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)Nc1ccccc1Cl 206845313 VZZIORKTLZNSHI-CQSZACIVSA-N 384.823 4.021 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)n1 215216597 CDWIPXUYDCHBGG-OMCISZLKSA-N 388.832 4.009 0 40 GIAB C[C@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 216421486 MWVUOEAYVQWFSG-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2cccs2)no1 219051170 XULFKCBTPVPTGT-AWEZNQCLSA-N 393.468 4.377 0 40 GIAB Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)cc1 219858932 ANDXRBSTJHNPAF-UHFFFAOYSA-N 393.531 4.378 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 222457190 SIDCEFJFIMLYGX-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc2nc(Cl)n(C)c2c1 222556003 FMTBATDJLAQVAP-UHFFFAOYSA-N 392.890 4.408 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223142693 LIWDCGBJHDEAFM-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224351862 MTHORIJSNOEOBP-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCOC(=O)c1cccc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c1C 224719498 IYUYRLWQVYJPRN-UHFFFAOYSA-N 381.881 4.040 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1C 224864808 SEXVUBVAZMLDKD-OALUTQOASA-N 398.919 4.265 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)c(F)c1 225819118 KVVKSPGVRKOVHJ-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1 240659125 AHQKUNDVWXOFQC-UHFFFAOYSA-N 388.533 4.338 0 40 GIAB CC(C)CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 248151384 HGLYCRLODBSQAJ-IYVPYFHTSA-N 384.526 4.356 0 40 GIAB Cc1cc(C)nc(NN=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)n1 254415588 VGOSXHONTHNVKE-UHFFFAOYSA-N 377.404 4.027 0 40 GIAB CCOc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@@H](c2ccccn2)N(C)C)CC1 257218861 DEPWMDAOCPZFAD-YDHSSHFGSA-N 395.547 4.319 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cncs2)o1 257338406 YXGPOUNTPFDMML-MRXNPFEDSA-N 383.473 4.098 0 40 GIAB Cc1ccc(CN2CC[C@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)s1 306133141 MDEKIGIBODGDQE-NRFANRHFSA-N 383.492 4.234 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 409103685 BBZJPHTXSARPFH-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB C[C@@H](NC(=O)c1ccoc1)c1nc(C2(c3ccc(F)cc3F)CCCC2)no1 584139315 FJPPXEIAZRNZGZ-GFCCVEGCSA-N 387.386 4.292 0 40 GIAB CCN(CC)C(=O)COc1cccc(N[C@@H]2CCc3c2ccc(OC)c3F)c1 585083705 VEMKWCARNQYZAV-LJQANCHMSA-N 386.467 4.181 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1c(C2CCC2)cnn1C 619246812 ZKVRQVJVJHRLLX-UHFFFAOYSA-N 384.867 4.234 0 40 GIAB CC(C)(C)OC(=O)N1CCC([C@H](O)c2c(F)cccc2Br)CC1 725327736 GMZVBOYMLPLEJD-HNNXBMFYSA-N 388.277 4.269 0 40 GIAB COc1cc(OC)c([C@@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc1OC 818088 NKUIRPPKUVSZMT-JOCHJYFZSA-N 379.460 4.474 0 40 GIAB CCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 931832 MOBRMOSQKWSJGL-UHFFFAOYSA-N 379.529 4.042 0 40 GIAB CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=S 2146555 OSKBQLCUYSVAAB-QUCCMNQESA-N 375.497 4.021 0 40 GIAB biogenic CN(C)CCCNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 2209748 CDOBMVJFVPIEJY-UHFFFAOYSA-N 396.560 4.080 0 40 GIAB O=C(Nc1cccc(Cl)c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O 2313100 HFFAWKHHHWOHBL-UHFFFAOYSA-N 390.830 4.493 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc(NCCc2ccccc2)c2ccccc2n1 2941498 LXIIDMHEEHGPGT-INIZCTEOSA-N 394.544 4.291 0 40 GIAB CCOC(=O)c1c(N)n(-c2ccccc2SC)c2nc3ccccc3nc12 3321948 ZKOIHSWIPPPZSC-UHFFFAOYSA-N 378.457 4.055 0 40 GIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl 3417567 LZKCQIRPFRJNNY-UHFFFAOYSA-N 380.857 4.270 0 40 GIAB O=C(c1ccccc1)N1CCN=C1SCc1ccc(Br)cc1 4119983 RQQRBPFLLRYFFO-UHFFFAOYSA-N 375.291 4.194 0 40 GIAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)c1ccco1 4240758 WELUGPFZBLZTGD-NRFANRHFSA-N 392.455 4.315 0 40 GIAB Cc1ccc(-n2nnnc2SCc2cc(=O)oc3c(C)c(C)ccc23)c(C)c1 4768180 XQTQJXDPXCVCGX-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(C)cc1 4816928 FAGGWXOBIZGCLT-RBUKOAKNSA-N 376.460 4.073 0 40 GIAB CCN(c1ccc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1)C(C)C 5200397 CKSINTAZFQZIDI-UHFFFAOYSA-N 386.492 4.128 0 40 GIAB O[C@]1(C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2ccc(F)cc2)cs1 5243397 YLMLIYVOAOPQOM-INIZCTEOSA-N 397.353 4.408 0 40 GIAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(N2CCCCCC2)cc1 5245097 DGYYGVSOFUQPRM-UHFFFAOYSA-N 399.922 4.479 0 40 GIAB CCOC(=O)C1=CN(Cc2ccccc2)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C1 5828665 IDPPECWXGYLOCA-FPOVZHCZSA-N 396.874 4.370 0 40 GIAB O=C(COc1ccc2oc3ccccc3c2c1)NCc1ccc2c(c1)OCO2 6948190 ROGMIBRQWBFZDC-UHFFFAOYSA-N 375.380 4.010 0 40 GIAB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccccc1C(=O)O 6962514 LEQICVXJXLCHOR-XKZIYDEJSA-N 392.484 4.113 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(F)c1 7123631 LNHKLZLHFPQPKQ-UHFFFAOYSA-N 384.190 4.131 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 7803549 GFYDBHMAEZNWPC-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 7928372 CNDGCSAZZXLKLG-ZDUSSCGKSA-N 391.254 4.188 0 40 GIAB Cc1cc(C(=O)CCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c(C)s1 7990702 YFNQWDTXBYLYSG-OAHLLOKOSA-N 381.501 4.391 0 40 GIAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc2c(c1)OCCCO2 8012616 DHSCJZYBALASON-UHFFFAOYSA-N 389.864 4.108 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](C)c3cccnc3)cc12 8346254 ACPHGIXBCDHQDY-CYBMUJFWSA-N 394.475 4.480 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2ccccc2F)cc1 8728953 PQFUCDRAYUPDPH-FMIVXFBMSA-N 382.391 4.319 0 40 GIAB CN(Cc1nc2ccccc2n1CCCOc1ccccc1)C(=O)c1ccco1 11667151 YLBDHRMSMFPBKF-UHFFFAOYSA-N 389.455 4.371 0 40 GIAB O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)c1nsc(Cl)c1Cl 12086944 BLPZSFBNWKVNCM-NSHDSACASA-N 399.299 4.253 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)[C@H]3CC=CCC3)cc2N1 12337972 NNLGDQHSYTXUSZ-BFJAYTPKSA-N 382.430 4.210 0 40 GIAB C[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1 12855408 QHUZBSWHRYNUTB-AWEZNQCLSA-N 399.457 4.295 0 40 GIAB CS(=O)(=O)c1ccc(F)c(NC(=O)CCc2ccc(Cl)cc2Cl)c1 12904167 VLVFFDGEKCOOAD-UHFFFAOYSA-N 390.263 4.107 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc2c(c1)OCCO2 13149893 QLEYEDHPWYHYRV-UHFFFAOYSA-N 395.377 4.447 0 40 GIAB Cc1ccccc1CC(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 13227658 OMDTYQOZBZXFQD-FQEVSTJZSA-N 386.499 4.219 0 40 GIAB O=S(=O)(NCCCc1ccc(Cl)cc1)c1ccc(Br)s1 13675233 WDMKQIZXDFXPDT-UHFFFAOYSA-N 394.743 4.075 0 40 GIAB COc1ccc2c(CN(C)Cc3ccccc3N3CCCCC3)cc(=O)oc2c1 15103796 XUZAIIVKGJPPDB-UHFFFAOYSA-N 392.499 4.424 0 40 GIAB Cc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 15398060 VGLQLDQWKPQNMD-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1ccc(C(=O)N[C@H](c2cccnc2)c2cc(C)ccc2C)cc1OC 15839832 RAQJVYUWHSDJIB-JOCHJYFZSA-N 376.456 4.235 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1C 16842254 ZZRJUCAGPAVMKB-UHFFFAOYSA-N 395.459 4.314 0 40 GIAB Cc1cc(C)c(CNCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 17317655 GYCLGWPNEHJOPU-UHFFFAOYSA-N 386.561 4.076 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1C[C@@H](C)O[C@H](C)C1 17325167 KGFDWAJORDAPHI-QZTJIDSGSA-N 375.472 4.097 0 40 GIAB COc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)c1 19081902 XGORMNGAWILSHX-DENIHFKCSA-N 395.547 4.206 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)C1CCN(CCc2ccccc2)CC1 19082003 BGTRSCPGTKDMPU-QFIPXVFZSA-N 379.548 4.240 0 40 GIAB CCCn1cnc2sc(C(=O)Nc3cccc(OC(C)C)c3)c(C)c2c1=O 19526131 CSOHNVVTOMSNNX-UHFFFAOYSA-N 385.489 4.216 0 40 GIAB Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3cccnc3)n[nH]2)cc1F 19703651 UZUXRUQHLLJDQR-NRFANRHFSA-N 384.430 4.042 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)c(Cl)c1 20035579 JKDLELHKIRLVTF-UHFFFAOYSA-N 386.879 4.365 0 40 GIAB CCc1cccc(NC(=O)[C@H](CC)n2nc(-c3ccc(C)cc3)ccc2=O)c1 20095643 ALJHJJZZJGSJRB-NRFANRHFSA-N 375.472 4.371 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 22387111 ZBWJOQNMWHQGKB-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB CC(=O)c1ccccc1OCC[S@](=O)Cc1nc(-c2ccccc2)oc1C 24757269 YQTCDRIDYRDJKM-HHHXNRCGSA-N 383.469 4.180 0 40 GIAB Cc1cc(CNC(=O)N(C)CC(=O)Nc2cccc3ccccc23)ccc1F 24830941 SRULBCOWQAYZTQ-UHFFFAOYSA-N 379.435 4.067 0 40 GIAB O=C(COC(=O)c1cc(Cl)c[nH]1)NCc1ccc(-c2ccc(Cl)cc2)o1 25199378 PLXCMDBMQIZWIJ-UHFFFAOYSA-N 393.226 4.055 0 40 GIAB CCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)c2ccccc2)n1 27971457 XLOCJDRVNZBBQX-UHFFFAOYSA-N 398.260 4.149 0 40 GIAB C[C@H](N[C@H](C)COc1ccccc1)[C@@H](O)c1ccc(OC(=O)C(C)(C)C)cc1 31545509 QAYOFBVPJIPEAO-LLGFUMIMSA-N 385.504 4.117 0 40 GIAB CN(C)CCNC(=O)C[C@](C)(c1cccc(C(F)(F)F)c1)c1cccs1 31813887 WNQXJWRFMJCWSY-GOSISDBHSA-N 384.467 4.141 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1Cl 32973872 HLNXIKFUGCMOBU-SOFGYWHQSA-N 375.856 4.068 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1cc(F)ccc1Br 33137011 XUUOVCQXGROPFV-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccccc4C)cnc23)cc1 38651707 YETQRNANMXFZCU-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCC[C@H]1c1ccncc1 40043111 XXRNNEPMHOZVQK-SFHVURJKSA-N 383.398 4.311 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cc(F)ccc2F)c(OC)c1 40287467 CIPHVPTVVDKIMR-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB O=C(CCCCCn1sc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2 40287647 FCGDEBDDEBMKQK-UHFFFAOYSA-N 398.484 4.033 0 40 GIAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NC[C@H](C)c1ccccc1 49007703 OXZAPBUQMOCWNF-AWEZNQCLSA-N 394.500 4.087 0 40 GIAB C[C@H](CC(=O)Nc1nc2c(s1)CN(C)CC2)c1ccc(C(F)(F)F)cc1 57427123 FZJNFPNITGGUOP-LLVKDONJSA-N 383.439 4.282 0 40 GIAB O=C(NCCc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccc(Cl)cc2)C1 57776084 OAGXTEZMUSLECS-UHFFFAOYSA-N 396.840 4.150 0 40 GIAB O=C(NC1CCN(CC2CCCC2)CC1)N[C@@H]1CCOc2c(Cl)cccc21 58412929 GZXKEFDHHZSARO-LJQANCHMSA-N 391.943 4.117 0 40 GIAB COC(=O)c1cc(OCC(=O)Nc2cccc(SC)c2)c2cc(C)ccc2n1 65033124 RQYGCSLVODOITI-UHFFFAOYSA-N 396.468 4.069 0 40 GIAB Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(F)c1 67293352 DBBUWAGBUVOYLF-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN(C(=O)C3CCOCC3)C2)n1 72362910 NQTIQZRRJNRPQF-IBGZPJMESA-N 395.503 4.018 0 40 GIAB CCNC(=O)[C@@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(CC(C)C)C1 72395931 QUELUMYWQABQNQ-HSZRJFAPSA-N 383.536 4.067 0 40 GIAB COC(=O)c1c(C2CC2)csc1NC(=O)c1ccc(C(F)(F)F)nc1C 79055384 IQHADSJBGSHOBX-UHFFFAOYSA-N 384.379 4.387 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607555 RJIVSNJRZMHDAN-UHFFFAOYSA-N 386.320 4.062 0 40 GIAB CCCOc1c(Cl)cc(CN[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1OC 95976040 JBVAQTCJCPYNBM-VLIAUNLRSA-N 393.911 4.358 0 40 GIAB Cn1cc(C(=O)Nc2cccc(OCC(F)F)n2)c(-c2ccccc2Cl)n1 95979011 LQRORGLNDOQFCC-UHFFFAOYSA-N 392.793 4.032 0 40 GIAB O=C(c1ccccc1Br)N1CCC(Oc2ncccc2Cl)CC1 96024783 WKCODLAIFLRHFU-UHFFFAOYSA-N 395.684 4.181 0 40 GIAB COc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc(OC)c1O 96767638 ZNPFKYUXGZIJOA-LCYFTJDESA-N 385.441 4.425 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccc(Cl)c(C)c1 218941220 SFGUQLDGYYPYGQ-SFHVURJKSA-N 389.879 4.454 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1 219039341 WCQJHBQOIPTJEF-DLBZAZTESA-N 379.456 4.199 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 219039421 WCQJHBQOIPTJEF-SJORKVTESA-N 379.456 4.199 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 220261977 PKUMOBPWINBCGV-MRXNPFEDSA-N 388.533 4.166 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 222953748 VJNNCOVPVGRPQM-UXHICEINSA-N 377.517 4.040 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2cccs2)no1 223034706 KZYNTMBFEZOCEZ-AWEZNQCLSA-N 391.880 4.234 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223240851 BOHFIRMDZQOVBA-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224055876 APLPMMRNEMOEIP-QGZVFWFLSA-N 396.597 4.083 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 225055840 ATGRCDKZZBZLKX-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3cccc(C)c3C)s2)cc1 225432347 RMKVKSWIWBWZND-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 225556219 OOCCYUDVECCUFI-UGKGYDQZSA-N 396.531 4.096 0 40 GIAB COc1cc(C)c(C(=O)NCc2nc(-c3ccccc3C)no2)cc1C(C)C 225670389 ZQTNLXAHANEFRY-UHFFFAOYSA-N 379.460 4.415 0 40 GIAB CO[C@H](CNC(=O)c1cc(Br)cs1)c1ccc(Cl)s1 225704386 CSXBJVJQISMCHB-MRVPVSSYSA-N 380.716 4.343 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cccc(C(F)(F)F)c1O2 225827259 YTHXUNYDWIOMCN-UHFFFAOYSA-N 385.382 4.440 0 40 GIAB O=C(CN1CCCC1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257245823 IRFIMEVQURLOLG-LJQANCHMSA-N 387.911 4.068 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccsc2)c2cccs2)c(C)c1 390827196 UWMWJZNEEIXNDB-KRWDZBQOSA-N 379.528 4.195 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408706098 VFOLLFGGPMZRTR-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(C)cc3C)c(=S)o2)c1 409157495 VUYFWMNSUQIQAM-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409237049 VIITXIWMODRSNA-QUYZQLMHSA-N 394.471 4.274 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCCc1cn(C)c3ccccc13)CC2 524730938 CXFQXFYAVAGZND-FQEVSTJZSA-N 392.499 4.322 0 40 GIAB biogenic O[C@@H](CNCc1ccsc1C(F)(F)F)c1cc(Cl)c2c(c1)OCCO2 527663692 BTJHGXVYDRSKGW-LBPRGKRZSA-N 393.814 4.015 0 40 GIAB O=C(O)c1coc(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)n1 570808259 ISNXNBJHWKKEAW-UHFFFAOYSA-N 377.853 4.016 0 40 GIAB COc1ccc(-c2nc(-c3ccccc3O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139519 RTQUMJHRCGJGCY-UHFFFAOYSA-N 390.395 4.092 0 40 GIAB biogenic COc1ccc(CC(=O)OCC(=O)c2ccc(Cl)cc2)cc1Br 644540 BGHHDQYBRMEXTP-UHFFFAOYSA-N 397.652 4.080 0 40 GIAB O=C(CN1CCCCC1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 705447 SOEXTGBUHLDTEF-UHFFFAOYSA-N 380.419 4.227 0 40 GIAB COc1ccc(NN2C(=O)/C(=C/c3ccc(O)cc3)N=C2c2ccccc2)cc1 1092248 JQFJKOSPPLBKPO-QNGOZBTKSA-N 385.423 4.058 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2c(C)cccc2C)c1 1343684 BDXXGXDYUIOMHH-LJQANCHMSA-N 379.460 4.141 0 40 GIAB Cc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 1410957 HYYZMUKSWBWWQC-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O 1448088 ZUDOPGHGMIGDQA-UHFFFAOYSA-N 378.336 4.406 0 40 GIAB biogenic Clc1ccc(-n2ncc3c2ncn2nc(-c4ccccc4)nc32)cc1Cl 2419274 XUNPYJOOYPIIEB-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(OC)c1O2 2692260 UBIQJHOZCWOWMR-UHFFFAOYSA-N 394.452 4.114 0 40 GIAB O=C(CSc1nncs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3332665 YNWRBIYZJWOPEI-UHFFFAOYSA-N 393.497 4.122 0 40 GIAB CCOc1ccc(OCCC(=O)OCc2ccc(Br)cc2)cc1 3360095 VLHWMMXQWRIQTP-UHFFFAOYSA-N 379.250 4.360 0 40 GIAB COc1ccc(CCNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 4076685 DNQTUYNIQNJZPG-UHFFFAOYSA-N 393.365 4.427 0 40 GIAB CCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C(N)=O)C1 4628372 MPDRYGQPUFGDCW-IAOVAPTHSA-N 382.529 4.494 0 40 GIAB COc1ccc2nc3sc(C(=O)NCCc4ccccc4)c(N)c3cc2c1 4848779 PHKQNINOPYDHKM-UHFFFAOYSA-N 377.469 4.013 0 40 GIAB CCc1cc2ccc(OC)cc2nc1SCC(=O)NCc1ccc(OC)cc1 4849402 BCHYIFJKACVXPG-UHFFFAOYSA-N 396.512 4.223 0 40 GIAB COc1ccccc1NC(=O)NC1(C(=O)N2CCc3ccccc32)CCCCC1 4981954 GOVRYDRURPMUPA-UHFFFAOYSA-N 393.487 4.109 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(OC(F)(F)F)cc1 5015948 DSHHEQVEOOIKMU-AWEZNQCLSA-N 382.363 4.027 0 40 GIAB O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1ccccc1Cl 5146242 DTVWUOXSJVVNGG-UHFFFAOYSA-N 396.896 4.124 0 40 GIAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OC(C)C 5164774 FHHHAUWTFBYOBU-BYUVYSIJSA-N 392.499 4.120 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1 5735764 FHUNQGCRDCFKTP-UHFFFAOYSA-N 392.528 4.394 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1Cl 5843204 PAQBXLCZOSKJCC-UHFFFAOYSA-N 385.803 4.003 0 40 GIAB Sc1nnc(COc2cccc3ccccc23)n1-c1ccc2c(c1)OCCO2 6829904 NYYWWFLGRPEUDJ-UHFFFAOYSA-N 391.452 4.059 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 7024985 QWDSBICRZOLPCA-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1F 7235939 MWZCFYFPIXGIFM-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 7881632 QVHHPVKKUPYRMZ-WBVHZDCISA-N 399.874 4.124 0 40 GIAB O=C(Nc1ccnn1Cc1cccs1)c1cc(C2CC2)nn1-c1ccccc1 8075446 VIUHLRYVVFVTMK-UHFFFAOYSA-N 389.484 4.308 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2 8181216 ITLFQTSHMHMOQH-ZZXKWVIFSA-N 383.753 4.417 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCCO3)N1c1ccc(F)cc1 8183690 HQBOBOVQVUYPMW-OAQYLSRUSA-N 376.387 4.368 0 40 GIAB O=C(Nc1ccc(C2=NN=C(NCc3ccco3)SC2)cc1)c1ccccc1 8316163 JYZQUYSVCPJJFO-UHFFFAOYSA-N 390.468 4.129 0 40 GIAB O=S(=O)(C[C@H]1CC(c2ccccc2)=NN1c1ccccc1)c1ccccc1 9142775 FOQRSQYMLORDSI-HXUWFJFHSA-N 376.481 4.144 0 40 GIAB CC1CCN([C@@H](CNC(=O)Nc2nc3ccccc3[nH]2)c2cccs2)CC1 9915563 STIACQTXMVHVFA-KRWDZBQOSA-N 383.521 4.219 0 40 GIAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10314562 HJRAYGYDIGGYJW-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCS(=O)(=O)c1ccc(NCc2csc(-c3ccccc3OC)n2)cc1 11040000 MRVSRQCQEBPIFC-UHFFFAOYSA-N 388.514 4.224 0 40 GIAB C[C@@H](Oc1cccc2c1CCC2=O)C(=O)Nc1ccc(Br)cc1F 11100703 QCBKMSMHHMKSRH-SNVBAGLBSA-N 392.224 4.123 0 40 GIAB Cc1ccccc1C1(O)CCN(Cc2ccccc2OCc2ccccn2)CC1 12118285 UMFNMIPDQABBKP-UHFFFAOYSA-N 388.511 4.453 0 40 GIAB O=c1oc2ccccc2n1[C@@H]1CCCN(Cc2ccc(Br)s2)C1 12119216 NYEHTWRMLIFJCX-GFCCVEGCSA-N 393.306 4.256 0 40 GIAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21 12180545 YPSBVQWMORNWLD-UHFFFAOYSA-N 398.528 4.354 0 40 GIAB O=C(O)c1ccc(CNCc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1 12390253 DKGZSKUZIHIKDM-UHFFFAOYSA-N 385.803 4.286 0 40 GIAB CCCCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 12526224 IXSZWUUJLOJIEF-UHFFFAOYSA-N 394.924 4.403 0 40 GIAB O=C(CN1CCc2ccccc21)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12554740 NYLMOQJYFGUARR-GOSISDBHSA-N 377.469 4.082 0 40 GIAB C[C@H](C(=O)N1CCc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 12568294 KEEXJOUTWAAFLF-SJLPKXTDSA-N 391.540 4.454 0 40 GIAB COC(=O)[C@H](CCSC)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 12874665 MBZDXXYORTYEEZ-ZDUSSCGKSA-N 383.922 4.093 0 40 GIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 12951032 AFFWJMCBNKBKOA-NRFANRHFSA-N 395.846 4.352 0 40 GIAB Cc1ccc(SCCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1 13185604 KTAJBLFQEJSBDH-UHFFFAOYSA-N 383.513 4.122 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3cccc(OC)c3)ccc12 13629512 MINXEUHEHXGLRY-AWEZNQCLSA-N 381.428 4.160 0 40 GIAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccc(F)cc1 14069151 PJQVNDPDBKWZTA-OAHLLOKOSA-N 383.492 4.454 0 40 GIAB Cc1nc2nc(NCc3ccc(C(C)C)cc3)nn2c(O)c1Cc1ccccc1 18221930 UIGVHTWKUOVHOW-UHFFFAOYSA-N 387.487 4.465 0 40 GIAB O=C(CC1CCCC1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccn2)C1 19401597 HSJBNFIRQNEHMC-YKSBVNFPSA-N 392.547 4.126 0 40 GIAB Cc1ccc(C(=O)c2ccc(NC(=O)c3ncn(-c4ccc(C)cc4)n3)cc2)cc1 19910541 SWPKRRNWZMZLCR-UHFFFAOYSA-N 396.450 4.367 0 40 GIAB Cc1oc2cc(OCCN3C[C@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccccc1 20590650 NLZHDFGZAXBXGB-IRXDYDNUSA-N 393.483 4.256 0 40 GIAB biogenic COc1ccc(-c2n[nH]c(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)n2)cc1 21098798 UMNURXWIZXVVOI-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB Cc1cccc(CN2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)c1 24193262 UKRIROLYBPPCBX-UHFFFAOYSA-N 398.506 4.184 0 40 GIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1c[nH]nc1-c1ccccc1 24757799 WZMSDYYECNXVAT-UHFFFAOYSA-N 380.791 4.137 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1ncsc1=S)CC2 24988713 WBWQMUHDPNIERB-LJQANCHMSA-N 399.541 4.296 0 40 GIAB CCCSc1nnc(NC(=O)COc2ccc(OC)cc2C(C)(C)C)s1 27912707 OAFXKFRXTLKRHF-UHFFFAOYSA-N 395.550 4.364 0 40 GIAB Clc1ccc(-c2nc(CSc3nnc4[nH]c5ccccc5n34)no2)cc1 29280790 KITNTDQZDCRQPR-UHFFFAOYSA-N 382.836 4.206 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NCc1ccc(Cn2ccnc2)cc1 30218307 CRQQDXKODJXAJY-UHFFFAOYSA-N 394.525 4.355 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)Cc3sc(S)nc3C)s2)cs1 32845491 AMGYUYDHOBJBIN-UHFFFAOYSA-N 381.573 4.093 0 40 GIAB Cc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1C 35291802 IQZAMGPGLRAOKZ-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)cc1 36589843 LPERPNFHZPRXNW-GOSISDBHSA-N 379.460 4.103 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 36617814 HLWSDEFTIKYKKG-KDURUIRLSA-N 389.499 4.156 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 36652284 QMOAPEWNAKINKW-ZDUSSCGKSA-N 397.393 4.274 0 40 GIAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(F)ccc2Br)cc1OC 40108837 QTUFCIDSNDQTDM-LLVKDONJSA-N 396.256 4.405 0 40 GIAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N1CCC(C(=O)O)CC1 40268876 VMNGQZUXNPWZLJ-UHFFFAOYSA-N 399.299 4.362 0 40 GIAB CCCCCOc1ccc(C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 41092039 JTFOWJAUZNNTME-UHFFFAOYSA-N 377.462 4.063 0 40 GIAB CCOc1cc(C)c(S(=O)(=O)Oc2ccc(Cl)cc2NC(C)=O)cc1C 41097113 SXXROFSAXKHOAA-UHFFFAOYSA-N 397.880 4.082 0 40 GIAB CCOC(=O)c1ccccc1Nc1cc(N)nc(-c2ccc(OCC)cc2)n1 49468094 DHYSHOGPLHPPPZ-UHFFFAOYSA-N 378.432 4.045 0 40 GIAB O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc3c(cc2o1)CCC3 54105972 TUJIEVQVCXOISI-UHFFFAOYSA-N 394.902 4.257 0 40 GIAB biogenic O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 59418677 CDUFUDYNTJFZSK-CAZKKTPXSA-N 385.850 4.434 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)C1 70461370 COXUZKCKNCUNHA-SECBINFHSA-N 391.210 4.239 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(NC3CCCC3)nc2)cc1 72213967 ATJMIUGPNQFLHN-HXUWFJFHSA-N 385.533 4.270 0 40 GIAB CCc1nnc(Nc2cncc([C@H]3CCCN3Cc3ccccc3C)n2)s1 72376314 RLBUNCWIIFUAMG-QGZVFWFLSA-N 380.521 4.280 0 40 GIAB Cc1cc(S(=O)(=O)Nc2nc3c(C)cccc3s2)ccc1Br 72414487 CEDFNJJMSHJGLY-UHFFFAOYSA-N 397.319 4.476 0 40 GIAB Cc1cc(-n2cncn2)ccc1C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 78877988 DGSIJQISXFEWSV-LBPRGKRZSA-N 375.259 4.374 0 40 GIAB Cc1nc2cc(F)cc(C(=O)N3CC=C(c4ccc(O)cc4)CC3)c2nc1C 89556206 VYKHSUCPULTMQY-UHFFFAOYSA-N 377.419 4.021 0 40 GIAB O=C(NC[C@@H]1COC2(CCCC2)O1)Nc1c(F)cccc1Oc1ccccc1 95459684 IDYGBQXEIJBBGM-MRXNPFEDSA-N 386.423 4.425 0 40 GIAB CC(C)n1c(SC[C@H]2CN(c3ccccc3)C(=O)O2)nc2ccccc2c1=O 95960313 KRAICUQSFUAMLI-MRXNPFEDSA-N 395.484 4.095 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C1 96245469 QMUVPSDUWGLZLP-ROUUACIJSA-N 389.326 4.126 0 40 GIAB C[C@@H](CC(=O)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 100166807 HLUZQYMCHWQOSW-CWFSZBLJSA-N 392.478 4.459 0 40 GIAB Cc1ccccc1NC(=O)N1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1)C2 100426102 IAIQCCASIVSDII-WOJBJXKFSA-N 377.488 4.342 0 40 GIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)N(C)[C@]23CCCC[C@@H]2[C@@H]1c1ccccc1O3 100632517 MMLUGARTGRZYLY-FCPLFNEUSA-N 390.483 4.084 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219296903 CGJWVDFEAYPOIE-INIZCTEOSA-N 379.460 4.033 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1ccc(CN2CCCC2)cc1 224515687 PJOPGWGSHOJSEQ-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc(OC)cc3OC)o2)cc1 224859147 PQFKVLKDLXFZBI-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225172247 UDBJOLZHKIMAOQ-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCCc2ccc(Cl)cc2)c1 225543990 HBQLPCIBBXSUBW-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC(N2CCc3sccc3C2)CC1 238865062 LOYRUBHTUGXHSR-UHFFFAOYSA-N 383.542 4.021 0 40 GIAB COc1cccc2cc(C(=O)NC[C@](O)(c3ccsc3)c3cccs3)oc12 245180742 ZIXOAHORAIHATN-FQEVSTJZSA-N 399.493 4.230 0 40 GIAB Cn1cncc1-c1cc([C@@H]2CCCN2C(=O)c2ccc3ccccc3n2)ccn1 257235254 GXBLANVFKCKNBW-NRFANRHFSA-N 383.455 4.008 0 40 GIAB CC(C)C(=O)N1[C@H](c2cccc(C(F)(F)F)c2)C[C@H]2NC(=O)CCCC[C@@H]21 257263121 LONAIPAQSVLJHV-IKGGRYGDSA-N 382.426 4.062 0 40 GIAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccnc1 257310470 UFERJGVFULWNCQ-ACUMWEPGSA-N 389.543 4.170 0 40 GIAB CCC(=O)N1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257335651 YLEXBHBVHVLXCC-GOSISDBHSA-N 378.394 4.001 0 40 GIAB COc1ccc(NC(=O)COc2ccc(CNc3ccccc3)cc2OC)cc1 408557190 NMUBSYABWQOHKD-UHFFFAOYSA-N 392.455 4.333 0 40 GIAB O=C(Nc1ccc2c(c1)CN(CC(F)(F)F)C2)N1CCCC[C@@H]1c1cc[nH]n1 567079936 RIVYAPJSDHSKEQ-QGZVFWFLSA-N 393.413 4.047 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1 575620091 IQSBJKVWCYTSNY-INIZCTEOSA-N 392.377 4.364 0 40 GIAB O=C(N[C@H]1CCCOc2cc(Cl)ccc21)c1cc(C(F)(F)F)cnc1O 635771301 VLSTZNLLGJTEMN-ZDUSSCGKSA-N 386.757 4.103 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H](c1ccsc1)c1ccco1 670359507 YVQSIBGFERWFFD-AWEZNQCLSA-N 397.905 4.114 0 40 GIAB CC(C)NC(=O)C1(Nc2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1 2055756524 PSFTZKJJWPXVDM-UHFFFAOYSA-N 385.939 4.311 0 40 GIAB Cc1nc(CN2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)co1 2086896685 NJQSDNAGTAEMCJ-UHFFFAOYSA-N 385.471 4.368 0 40 GIAB COC(=O)c1c(NC(=O)/C=C/c2ccccc2OC)sc2c1CC[C@H](C)C2 941477 BQUSAYVNUJFPII-STRFDMGBSA-N 385.485 4.320 0 40 GIAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1 2474662 ANUSERGRZUCQHP-UHFFFAOYSA-N 383.205 4.028 0 40 GIAB aggregator Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc(F)cc3F)n2)c1 2798136 UBDKMZVYXRUBNA-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1 3414134 WEUDTBUNRFTKOG-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1Cl)N[C@@H]1CCCc2ccccc21 3519066 QKNSDIQHCHQWLC-QGZVFWFLSA-N 378.255 4.344 0 40 GIAB CCOC(=O)c1cc(NCc2ccc(SC)cc2)ccc1N1CCOCC1 4705487 FHJBLSLAOWJXIR-UHFFFAOYSA-N 386.517 4.034 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1 4816487 UWLUMNNCHCFLMJ-PMACEKPBSA-N 390.487 4.400 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(c2nc3c(F)cccc3s2)CC1 5181978 CXWGGJPQQSKLBP-UHFFFAOYSA-N 375.856 4.051 0 40 GIAB Cc1cccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1 6504337 RYNPMLUMRLIIIB-IBGZPJMESA-N 384.476 4.044 0 40 GIAB CC[C@H](Sc1nc(C)c(CCSC)[nH]1)C(=O)Nc1ccc(Cl)cn1 6606069 MECYCYSITZJIPL-ZDUSSCGKSA-N 384.958 4.181 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(O)c1 6743301 QIUPJJVZHZYECD-NRFANRHFSA-N 377.444 4.060 0 40 GIAB COc1cccc(-c2c(NC(=O)c3ccccc3)n(C)c3ccccc3c2=O)c1 6804493 PQKXZRNAXMVBQV-UHFFFAOYSA-N 384.435 4.466 0 40 GIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(F)cc1 6914078 BMWQOCDPPAKJAD-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB CCOc1ccccc1C(=O)N(C)Cc1cc(Br)ccc1OC 6993514 XTNQAHKZZVQWSX-UHFFFAOYSA-N 378.266 4.129 0 40 GIAB COc1ccc(-c2nc(COC(=O)c3cc(C)ccc3O)cs2)cc1OC 7068075 VDSPWIITCWGXMJ-UHFFFAOYSA-N 385.441 4.198 0 40 GIAB COc1ccc(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)cc1F 7509633 PQRXKQOCAIKKER-UHFFFAOYSA-N 379.387 4.300 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1coc2cc(C)ccc12 7718820 SHDQVFDMJDKCJI-UHFFFAOYSA-N 379.416 4.366 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)nc1 7813570 VKZCMAYNZQOHCI-UHFFFAOYSA-N 394.802 4.343 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8039957 AWTIGGIHVMUJMX-CYBMUJFWSA-N 399.921 4.089 0 40 GIAB O=C(CSc1nc2ccccc2s1)Nc1cccc(N2CCCC2=O)c1 8075072 SSYTYOFMLHIDSH-UHFFFAOYSA-N 383.498 4.154 0 40 GIAB C[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O 8221948 GDPJSUUAVKRPTI-JPVKTXQWSA-N 394.496 4.277 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8404831 UGNUMPJEZDKZKE-KRWDZBQOSA-N 389.499 4.346 0 40 GIAB Cc1cccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCCC2)c1 8414584 ZPWGCWXOICLNRU-UHFFFAOYSA-N 378.472 4.428 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)o2)cc1 8633880 KDXNPXYAZGKVOS-UHFFFAOYSA-N 383.473 4.401 0 40 GIAB CCC(=O)N(c1nnc(SCC(=O)c2cc3ccccc3o2)s1)C1CC1 9155911 QMZRXEAMMWZDBO-UHFFFAOYSA-N 387.486 4.165 0 40 GIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)cc1 9199692 UJUHPSZNTRQRNA-INIZCTEOSA-N 398.532 4.140 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 10510672 FSSMYBKMAZGLEW-LBPRGKRZSA-N 394.468 4.143 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc(Cl)c1OC 10545449 ROAMDYUUSPLGKF-CYBMUJFWSA-N 399.878 4.253 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1 12226298 RNJLYSKHNYHSDO-UHFFFAOYSA-N 392.377 4.244 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cc(-c2ccccc2)on1 12235414 IMNDTSCKNWBJBC-UHFFFAOYSA-N 377.227 4.344 0 40 GIAB CC[C@@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)c(C)c1 12239716 XYXSWTGRILSBKP-IBGZPJMESA-N 385.577 4.268 0 40 GIAB CCCNC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274502 OFHVYBVVSBCHKB-UHFFFAOYSA-N 395.850 4.177 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ncoc1-c1cccs1 12338288 ARXLEXVXQZZVHK-UHFFFAOYSA-N 389.864 4.145 0 40 GIAB c1cnc(OC2CCCCC2)c(-c2noc(CN3C[C@H]4CCCC[C@H]4C3)n2)c1 12365444 CFZKLMFGPUEGBV-CALCHBBNSA-N 382.508 4.465 0 40 GIAB Cc1csc(CNC(=O)CSc2nccn2-c2cccc(Cl)c2C)n1 12535481 GURHUDUHFIKQGP-UHFFFAOYSA-N 392.937 4.008 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4cccc(C)c4)CC3)o2)cc1 12634912 PGXKUMLYNMSSPY-UHFFFAOYSA-N 388.467 4.420 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(NC(=O)C(C)(C)C)c1 12769079 CVDPDZCIPOSQSD-UHFFFAOYSA-N 386.467 4.481 0 40 GIAB CCc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)s1 12984398 SVCWYJVEKDBFOF-UHFFFAOYSA-N 375.885 4.315 0 40 GIAB O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S1 13060574 LKOZFNYADKCUDT-DHDCSXOGSA-N 390.258 4.352 0 40 GIAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC5(OCCO5)[C@@]4(C)CC[C@H]32)C1 13408621 WVWLZTRPYHOEKB-FYYUJBKDSA-N 376.537 4.092 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1 18241737 KHTGDESOGNSYBT-STQMWFEESA-N 389.860 4.300 0 40 GIAB Cc1cc2cc(NC(=O)CCn3cnc4ccccc4c3=O)cc(Cl)c2o1 19661765 BSRUVEADINDRSG-UHFFFAOYSA-N 381.819 4.133 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc2c(c1)ncn2C1CC1)c1cccc(Cl)c1 19663249 HOESFMCHMACGOB-HXUWFJFHSA-N 382.895 4.057 0 40 GIAB Cc1nc([C@@H]2CCCCN2CC(C)(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764417 ANWGWOLWMCFTPM-FQEVSTJZSA-N 398.526 4.427 0 40 GIAB Cc1ccc(NC(NC(=O)c2cccc(C)c2)(C(F)(F)F)C(F)(F)F)nc1 19997872 XKDSYKIGCRJPQP-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 20011620 CRQWARNRNLUMGP-LLVKDONJSA-N 386.300 4.278 0 40 GIAB Cc1cc(OCc2ccc(Br)cc2)c(C)cc1CN1CCOCC1 20405903 KAGRNPHCLJMWRN-UHFFFAOYSA-N 390.321 4.477 0 40 GIAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)c1ccc2c(c1)-c1ccccc1C2 20790121 YDOFZRIVECJPDQ-UHFFFAOYSA-N 396.398 4.404 0 40 GIAB CCCOc1ccc2ccccc2c1CN(C)S(=O)(=O)N1CCCCCC1 22412643 PPMGMORIHNTPGL-UHFFFAOYSA-N 390.549 4.181 0 40 GIAB CCC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22509471 LJPCJSWTZJEWNO-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB COc1ccc(CN[C@@H](C)c2ccccc2Br)c(OC)c1OC 22777513 VVOJRJPWWQZHSD-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)nc1O 25008816 OXBGNNZNCBVWFQ-UHFFFAOYSA-N 378.272 4.097 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)SCc2ccc(C(=O)N3CCCC3)cc2)cc1 25689648 UHFNYMSYNTWALI-MRXNPFEDSA-N 398.528 4.192 0 40 GIAB COc1ccc(O[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 26771302 NWSLNYHJTTWZOH-CYBMUJFWSA-N 380.680 4.262 0 40 GIAB Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)n(Cc2ccccc2)n1 28306344 VPRLQMIZVWJYQD-UHFFFAOYSA-N 375.407 4.021 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 28404625 YQVWMTZWKVUUIJ-LBPRGKRZSA-N 381.234 4.120 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N(C)[C@H](C)c2ccccc2)c(OC)c1 34863408 WRZGNUPICYVYHW-DYESRHJHSA-N 382.504 4.060 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3s2)CC1 35290297 KEUZHJPVYIHTCN-UHFFFAOYSA-N 385.920 4.483 0 40 GIAB CC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1 35314996 HETKKDLJFYUHOT-UHFFFAOYSA-N 379.485 4.354 0 40 GIAB CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(C)o3)C[C@H]2C(C)C)cn1 35442761 CQJPBUUZRWAASM-BJLQDIEVSA-N 397.523 4.241 0 40 GIAB biogenic,in-vitro OC1=Nc2c(ncn2-c2ccccc2Br)[C@H](c2ccc(O)cc2)C1 36366110 MYXPVWKNWOYFGO-ZDUSSCGKSA-N 384.233 4.464 0 40 GIAB Cc1ccc(SCCNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 39755054 OFHCIAMJFFHMDY-UHFFFAOYSA-N 386.536 4.255 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)c1cccnc1SCc1ccc(F)cc1 40128856 SOPSITVRUQWKRT-UHFFFAOYSA-N 386.477 4.494 0 40 GIAB O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1nnc(-c2ccccc2)s1 40131194 MZNBNTNMRHYKME-UHFFFAOYSA-N 379.363 4.285 0 40 GIAB O=C(Cc1ccc(F)cc1)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315305 GOUOTBJGDNOURM-UHFFFAOYSA-N 396.296 4.060 0 40 GIAB Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc(C)oc2C)C3)c1 56912065 PLRICPJTGPEPAR-UHFFFAOYSA-N 386.455 4.337 0 40 GIAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2Cl)n1 60098325 MVJCKVHTFDNEDL-CYBMUJFWSA-N 376.888 4.338 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2cccc(C)c2)nc2ccsc2c1=O 67335133 AKKQXSSWQGDJCR-ZDUSSCGKSA-N 387.530 4.468 0 40 GIAB O=C(CN1CCCCCC1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 68967748 SEGZBCDIOMNISO-UHFFFAOYSA-N 397.441 4.037 0 40 GIAB CCOc1ccccc1C(=O)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1 70635420 GFCOPCOTLUSVGF-SFHVURJKSA-N 379.378 4.318 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2nc(-c3ccccc3)oc2-c2ccccc2)C1 82087268 VKJRIDJVXNFKCI-MRXNPFEDSA-N 382.485 4.429 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@@H](C)CCc2ccc(O)cc2)c1OC(F)F 84637485 REPGZUOTKOOZIE-UELRPHRMSA-N 391.414 4.153 0 40 GIAB CCC(=O)N1CCC[C@@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@@H]2C)C1 84718277 AJXPVNYGVQOWGE-QWHCGFSZSA-N 383.319 4.088 0 40 GIAB O=C(Nc1ccccc1-c1ccc(=O)[nH]n1)C1c2ccccc2Oc2ccccc21 90613889 QYDVYCOXBSZRJG-UHFFFAOYSA-N 395.418 4.313 0 40 GIAB Cc1nc(C(C)C)sc1C(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 95377618 LJNJGQHFIQVYLI-CYBMUJFWSA-N 379.476 4.109 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)c1cc(-c2ccccc2)on1 96331080 WDNAHGPLDLZTID-UHFFFAOYSA-N 394.496 4.413 0 40 GIAB O=C(Nc1ncnc2ccsc12)c1ccc(-c2noc(C(F)(F)F)n2)cc1 97212585 URVJSUMNRUGRBM-UHFFFAOYSA-N 391.334 4.012 0 40 GIAB COc1ccccc1-c1cc2ncc3c(n2n1)C[C@H]1CC[C@H]3N1Cc1cccnc1 100752837 RYNGMXFDWNQYJK-DYESRHJHSA-N 397.482 4.062 0 40 GIAB Cn1/c(=N\C(=O)c2cccc(Cl)c2)sc2cc(Br)ccc21 100808995 HZBXHUWFGCAARQ-OBGWFSINSA-N 381.682 4.397 0 40 GIAB Cc1cc(C(=O)NCC2(c3ccccc3)CCOCC2)c(C)n1-c1nccs1 126082956 YSPXLQMDUUAIRN-UHFFFAOYSA-N 395.528 4.029 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1C 165720482 ZHXDINJDSYLAIZ-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195529043 LSELYNHNNZHEKN-LMOYCYGVSA-N 377.485 4.297 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCCN(C)c3ccccc3)cc2)CC1 219237215 IDVOFHDKKMZKFS-UHFFFAOYSA-N 379.548 4.175 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1ccc(C)c(C)c1 219519375 HILBJFXSBSRRMI-OXJNMPFZSA-N 383.488 4.498 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)cc1 220269543 ONRMTAJEXIWOIK-CQSZACIVSA-N 394.924 4.004 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1C 222699152 UZTSNEPITFEDOK-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222824730 RDOAZAUHCHRXFZ-INIZCTEOSA-N 386.923 4.215 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 222967828 QNBMFOGTNVUURO-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 222995539 NPLITXPWTMJNLF-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1C 223212940 JJXRBDVQWDSJTK-KRWDZBQOSA-N 389.517 4.201 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223814608 NRQQMZPOMCOUEN-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB CCc1ccc(CC)c(CNC(=O)c2ccc(I)cc2)c1 224630503 ORAMGSXPVZFESM-UHFFFAOYSA-N 393.268 4.346 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C 225495632 MLMJOGOZOZTHPI-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc3c(c1)OCCO3)CC(C)(C)O2 225674258 LKHNFZBFNLFQQX-INIZCTEOSA-N 384.501 4.355 0 40 GIAB CCCCOc1ncc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C 225875800 NRICWLVOFHBYER-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C)cc2C)cc1NC(C)=O 225882649 PBIIXJSVHKLGJK-CQSZACIVSA-N 392.546 4.023 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3C[C@H](C)C[C@@H](C)C3)n2)o1 225916788 LFSPZPHKFYQWFE-VXGBXAGGSA-N 393.944 4.000 0 40 GIAB C[C@H](NC(=S)Nc1nc(Cl)cc(N2CCCCC2)n1)c1ccccc1 225963868 ZPHHTNUVEOQPSR-ZDUSSCGKSA-N 375.929 4.168 0 40 GIAB CC(C)NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(CC2CC2)CC1 257216822 CWFMQHHYCMDZKQ-UHFFFAOYSA-N 391.559 4.308 0 40 GIAB COc1cccc(CN2CCC(c3cncc(Nc4ccccn4)n3)CC2)c1 257309986 UDELJZOIAJUKGN-UHFFFAOYSA-N 375.476 4.003 0 40 GIAB Fc1ccccc1CN1CCC[C@@H](c2nc3ccc(-c4ccncc4)cn3n2)C1 306144196 YYULCQLXAPOMMB-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB CCOc1cc(C(=S)NCCOC)ccc1OCc1ccccc1Cl 408574687 MGSBAKVEPSXLAV-UHFFFAOYSA-N 379.909 4.229 0 40 GIAB COC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 408749114 DOUFVOGGHKVSIZ-UHFFFAOYSA-N 392.889 4.467 0 40 GIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1)c1ccccc1 408998765 BZGLSKDXLFGOEK-GCJKJVERSA-N 388.467 4.264 0 40 GIAB Cc1c(NCC(C)(C)C)cccc1C(=O)N1CCC[C@](O)(C(F)(F)F)CC1 585083457 RRGDMIDRFSQAML-LJQANCHMSA-N 386.458 4.373 0 40 GIAB C[C@H]1CC[C@@H](NC(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CS1(=O)=O 667051851 RIOFQXWXZLVVOZ-SCLBCKFNSA-N 392.908 4.094 0 40 GIAB CCCn1c(SCc2nc(-c3ccccc3)no2)nc2ccc(F)cc2c1=O 669560136 VMPARTRLZJJQCC-UHFFFAOYSA-N 396.447 4.288 0 40 GIAB O=S(=O)(c1ccccc1)c1cc(Cl)cc(S(=O)(=O)c2ccccc2)c1 1857794953 ZQIRIEDSMCVEHQ-UHFFFAOYSA-N 392.885 4.006 0 40 GIAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1 847483 BLXGHOHMAIEWDD-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)NC3CCCCC3)c2)o1 1105917 XCONBRBORRNVDN-UHFFFAOYSA-N 389.835 4.018 0 40 GIAB Cc1cccc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1 1337243 FMDIQHGHRASSIW-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@@H](Nc2ccc(F)cc2)c2ccccc2)cc1 1430176 NWCCQIFBEPKNQP-OAQYLSRUSA-N 384.476 4.266 0 40 GIAB CCOc1ccc(-c2cc(C)n3nc(C(=O)NCc4ccccc4)cc3n2)cc1 1517077 ZDTHQRPGGCOEIB-UHFFFAOYSA-N 386.455 4.033 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)c1 2244930 VOWUPYRDZNHPGK-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccccc2)cc1 2313815 UNYCMZIYIDXCQK-GMAHTHKFSA-N 386.451 4.428 0 40 GIAB CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Cl)cc2)cc1 2472845 OHDDXEKNGMJNCE-KRWDZBQOSA-N 383.922 4.175 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCCCc3ccccc3)s2)cc1 3237750 FGFMFSGKOBDHAY-UHFFFAOYSA-N 398.557 4.431 0 40 GIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1c(F)cccc1F 3288101 VDXORJVAIYCMSC-UHFFFAOYSA-N 385.439 4.232 0 40 GIAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1 3301522 ZTGXBGUPZKODSB-UHFFFAOYSA-N 379.815 4.454 0 40 GIAB NC(=O)c1ccsc1NC(=O)CSc1cccc2cccc(Cl)c12 3425920 CZMZFBIJKHJMKA-UHFFFAOYSA-N 376.890 4.384 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 3482562 RKEOCKUWSYNTNL-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCN1CCN(c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2)CC1 4677220 PIPWWXXVJNGHAK-UHFFFAOYSA-N 395.547 4.278 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)cc1 4816780 GWPWLRDRGBFBNY-RBUKOAKNSA-N 396.878 4.418 0 40 GIAB O=C(COC(=O)c1cc2ccccc2s1)Nc1ccccc1OC(F)F 5087656 HBYVARYSXKDRNP-UHFFFAOYSA-N 377.368 4.298 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 5215412 BQFDYFYCLFRASN-FUDKSRODSA-N 383.463 4.343 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1c(F)cccc1Cl 5301020 MEHDCTHRTXUXDB-QGZVFWFLSA-N 378.831 4.369 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccc(C)cc1 5477694 MMIKNSLYAUBPQW-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccco1 5561871 KKFDCDGRHWRAJJ-ROUUACIJSA-N 385.427 4.270 0 40 GIAB Cc1nc(NC(=O)CC(c2ccccc2)c2ccccc2)sc1C(=O)N(C)C 5921728 HZBGEPHNZDULQQ-UHFFFAOYSA-N 393.512 4.314 0 40 GIAB C[C@@H]1[C@@H](NNc2ccccc2)Oc2cc3c(cc2[C@@H]1c1ccccc1O)OCO3 5956724 BBXMIJIOSXULBG-CVRXJBIPSA-N 390.439 4.224 0 40 GIAB CCCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(=O)[nH]n2[C@@H](C)CC 6075890 DMEDOSBUNUBGRY-YVEFUNNKSA-N 375.494 4.360 0 40 GIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1cccc(F)c1 6586466 BEKTTWIDQOJPSU-UHFFFAOYSA-N 388.442 4.102 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 6589899 LYTRWKXNVWZPRW-SFHVURJKSA-N 394.452 4.300 0 40 GIAB CCc1nnc(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)O)o1 7364469 XVWRCTJUTCPRAV-UVTDQMKNSA-N 375.837 4.294 0 40 GIAB CC(C)CN1CCO[C@H](CNCc2ccc(-c3nc4ccccc4s3)o2)C1 7985270 XFHGCSUHHUCABC-QGZVFWFLSA-N 385.533 4.003 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2c(Cl)cccc2Cl)cc1 8058164 BMYZVNGBGAEKGN-UHFFFAOYSA-N 386.300 4.355 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12 8063989 QONSZJAECYJUQF-UHFFFAOYSA-N 384.439 4.099 0 40 GIAB c1cncc(-c2nc(Sc3nnc(NC4CC4)s3)c3ccccc3n2)c1 8271053 UKQCLHOUZHRRJR-UHFFFAOYSA-N 378.486 4.269 0 40 GIAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccnn1Cc1ccco1 8327323 KJFXAFGKJIJZSW-UHFFFAOYSA-N 387.439 4.133 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1 8705556 DSGHRQUGMXEGPH-UHFFFAOYSA-N 399.564 4.242 0 40 GIAB CC(=O)Nc1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1 8754605 URLZDPVLRZEWHH-UHFFFAOYSA-N 377.520 4.049 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)N1CCCC1)c1cccc2ccccc12 8899945 GUKKHPFTWZAJRS-LJQANCHMSA-N 386.542 4.017 0 40 GIAB O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)CCc3ccccc3)cc21 8961218 MDTIVGWEYVJNSI-UHFFFAOYSA-N 394.452 4.029 0 40 GIAB O=C(NC[C@@H]1CN(c2cccc(Cl)c2)C(=O)O1)c1cccc(C(F)(F)F)c1 9100397 KDOBPHLZBFLYHY-OAHLLOKOSA-N 398.768 4.114 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)COc4ccc(Cl)cc4)o3)oc12 9166928 VYXCSAUNSROCKC-UHFFFAOYSA-N 399.790 4.162 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1csc(-c2cccs2)n1 9366068 HFLOSNJOLBYPPU-FQEVSTJZSA-N 395.509 4.155 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(N3CCCC3=O)cc2)cc1 9366463 ZBYKNVWVIUBURP-OAQYLSRUSA-N 378.472 4.189 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N(Cc1cccc(F)c1)Cc1ccco1 9604824 BIIJOUAGMSEJOB-UHFFFAOYSA-N 379.840 4.463 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 9646327 QHYSGKSHJXZDIP-UHFFFAOYSA-N 399.852 4.281 0 40 GIAB Cc1[nH]c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nc1Cc1ccccc1 9946642 KGANARLBGUJBCY-KRWDZBQOSA-N 391.540 4.374 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1 10972280 PZKPJFJHHDHTJK-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(I)cc2)cc1 10977877 ONYGXJFNYJHYTG-GFCCVEGCSA-N 395.240 4.181 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cn1 11006687 BQSNNZODVIHGNS-UHFFFAOYSA-N 392.484 4.037 0 40 GIAB Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)C[C@H](c1ccc3c(c1)OCO3)O2 11867457 KDTUYTMSDIWTEH-MRXNPFEDSA-N 378.380 4.153 0 40 GIAB biogenic O=C(CSc1cc(-c2ccccc2)ncn1)Nc1nc2c(s1)CCCC2 11903081 NNMUWFSIMVGACO-UHFFFAOYSA-N 382.514 4.210 0 40 GIAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccccc3)CC1)O2 12293352 GKHFHKBFACPTQC-VQTJNVASSA-N 387.907 4.033 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 12499276 WBLGZPMRYZRKJF-SEJPIABJSA-N 385.552 4.213 0 40 GIAB CCN(CC)[C@H](CNC(=O)C1(c2ccc(F)cc2)CC1)c1cccc(OC)c1 12951077 LGJNMWQMNHUPEG-OAQYLSRUSA-N 384.495 4.065 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)ccc2c1 12985432 SDJVROSRSKFJPK-QGZVFWFLSA-N 390.483 4.324 0 40 GIAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccnc2)c1 13618983 MLFMHIBRFQAXQJ-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)/N=c3\[nH]c4ccccc4s3)s2)c1 13719571 VWOULZYDTPNLGP-UHFFFAOYSA-N 381.482 4.411 0 40 GIAB Cc1ccc([C@H](NC(=O)CSc2nnc(C)n2C2CC2)c2cccs2)cc1 14124154 FAACHCVXUXCKDV-IBGZPJMESA-N 398.557 4.289 0 40 GIAB O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1Cc1cccc(C(F)(F)F)c1 14231965 HMGPSHFZLZTXDY-FQEVSTJZSA-N 388.389 4.379 0 40 GIAB N#C/C(=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1)C(=O)Nc1ccccc1 16411186 SKESHCPUDUNEHN-GHRIWEEISA-N 376.416 4.131 0 40 GIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16450838 RLLKOUJQHHCSEQ-VOTSOKGWSA-N 395.267 4.218 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc2ccccc12 17664886 OKNSIRKKZLEJNS-UHFFFAOYSA-N 391.496 4.401 0 40 GIAB Cc1cc(C)n([C@@H](c2cc(O)n3nc(C)c(-c4ccccc4)c3n2)C(C)C)n1 19573262 SRPKBIGRWMCHRR-OAQYLSRUSA-N 375.476 4.469 0 40 GIAB Cc1oc2cc(OCCN3C[C@@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccccc1 20590644 NLZHDFGZAXBXGB-IAGOWNOFSA-N 393.483 4.256 0 40 GIAB biogenic COc1cc(C(=O)Nc2nc3ccccc3s2)cc(OC)c1Br 21598951 GLUJCUMAMARUSS-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB CN(CCOc1ccccc1)Cc1nnc(-c2ccccc2Br)o1 23706358 XHPBNDUNMYUDSV-UHFFFAOYSA-N 388.265 4.010 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(F)c(Cl)cc1Cl 24191721 INEIBCFYTOZYRU-UHFFFAOYSA-N 397.277 4.241 0 40 GIAB O=C(c1cc(Cl)ccn1)N1CCc2[nH]c3ccc(Br)cc3c2C1 25551239 UXMBOXBSSCBYBX-UHFFFAOYSA-N 390.668 4.177 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1 26128349 OVDAOFIZYNHIKM-HNNXBMFYSA-N 379.485 4.044 0 40 GIAB Cc1ccc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)cc1 27662801 SUAFTUDFBHGZDC-UHFFFAOYSA-N 381.432 4.097 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 28404628 YQVWMTZWKVUUIJ-GFCCVEGCSA-N 381.234 4.120 0 40 GIAB O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Oc2ccccc2)cc1 31612306 XLEDLFMSPAMNBF-UHFFFAOYSA-N 375.211 4.225 0 40 GIAB O=C1/C(=C/c2ccc(Cl)cc2)NC(=S)N1c1ccc(Br)cc1 32109993 ULHIQNLUAYGURD-ZROIWOOFSA-N 393.693 4.365 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1-c1ccc(F)cc1 32579530 YDCQMAKJQFDJGF-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 32740886 VQXSHESSYNOLNM-UHFFFAOYSA-N 392.421 4.359 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccccc2SCC(F)(F)F)n1 32754817 WBKATJHCYOXDST-UHFFFAOYSA-N 387.452 4.479 0 40 GIAB O=C(c1ccc2ccccc2n1)N1CCN(Cc2csc3ccccc23)CC1 32756949 GXSGHRXYSBIQTJ-UHFFFAOYSA-N 387.508 4.408 0 40 GIAB O=c1[nH]c(CN(CCc2cccs2)Cc2cccs2)nc2ccsc12 32764804 XYLJSTQVKNBLFV-UHFFFAOYSA-N 387.555 4.353 0 40 GIAB O=C(CC1CCCC1)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F 32796352 XMHSPYNBQJOFAF-UHFFFAOYSA-N 384.407 4.326 0 40 GIAB O=C(O)[C@H]1CS[C@@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1 33479175 JUETZDQGZUKXFU-ZBFHGGJFSA-N 384.284 4.361 0 40 GIAB O=C(c1cccnc1N1CCCCC1)N1CCC(c2nc3ccccc3o2)CC1 40144636 ZGDAYBNYBZWDSF-UHFFFAOYSA-N 390.487 4.233 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)N[C@@H](C)COc2ccccc2C)CC1 44852545 VUXGONXKCIIHIP-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(NC(=O)c2ccccc2)c1 48312692 ZZGKUSZRCZSHBX-FQEVSTJZSA-N 387.439 4.064 0 40 GIAB COc1cccc(C[C@H]2CCCN2C(=O)c2csc(-c3ccccn3)n2)c1 58281741 ARRVJTXGHSXEQZ-MRXNPFEDSA-N 379.485 4.061 0 40 GIAB O=C(NCc1nc(-c2ccccc2)cs1)[C@H]1COc2ccc(Cl)cc2C1 65514055 CEZYVFYFOIDBLW-OAHLLOKOSA-N 384.888 4.331 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)NCc1noc(-c2ccsc2)n1 65821578 OPQRBWYATPWKAH-UHFFFAOYSA-N 376.441 4.099 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2cc(C)[nH]c2c1=O 67239197 TUIWMJWQTFLJJT-HNNXBMFYSA-N 398.532 4.352 0 40 GIAB CCc1ncc(CN2CCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cn1 72354926 HAWHEOWQMZIXKE-GOSISDBHSA-N 394.910 4.069 0 40 GIAB O=C(OCc1cc(-c2ccccc2)on1)c1ccc(N2CCCCC2=O)cc1 84560101 DMSXQKSSFHCCER-UHFFFAOYSA-N 376.412 4.216 0 40 GIAB Cc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)c(CN(C)C)c1 95944170 DTDMTHYJYGCKTD-UHFFFAOYSA-N 386.439 4.017 0 40 GIAB Cc1ccc(C[C@@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]2C)cc1 101382666 OKBJZTOBSSFWEZ-PBHICJAKSA-N 386.289 4.434 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4cccc(O)c4)C3=C(O)C2)cc1 102597164 OJENAJPJMBKTSX-VFNWGFHPSA-N 388.427 4.058 0 40 GIAB CSCC[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 199719368 SPYUJXKMEJUAOI-LJQANCHMSA-N 385.485 4.074 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)c1 210807861 BPKQHRSCBMDCAP-PDDUZAPNSA-N 378.453 4.226 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)ccc3C)n2)c1 219076764 SNOZRLISFYXSAS-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1 220262847 ASNIANUBHAQIIG-INIZCTEOSA-N 396.512 4.195 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 222496210 QQICMXSKSGBTMM-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224173402 DDBVCCKJZOZZFY-HSZRJFAPSA-N 394.559 4.434 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1C 224334721 QSEBTIAEKIWTNZ-GOSISDBHSA-N 380.532 4.344 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1 224979088 VSCGCYAIBFZAOO-HXUWFJFHSA-N 392.543 4.138 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225067104 KUZPCCUTARPWMN-INIZCTEOSA-N 390.892 4.358 0 40 GIAB S=C(NC[C@@H]1CCCO1)Nc1cccnc1Sc1ccc(Cl)cc1 225191178 PGRZADNMRUQNNV-ZDUSSCGKSA-N 379.938 4.352 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2C)c1 225648501 RAPRDEIMEVEUPH-STZFKDTASA-N 390.508 4.452 0 40 GIAB O=C(c1ccc(F)cc1Cl)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225731777 FMBAOAXZRSRRCL-GFCCVEGCSA-N 388.748 4.186 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(OCC)C2CC2)ccc1OCC(C)C 225836169 OVVBYSHKGMZQNP-OAQYLSRUSA-N 377.481 4.042 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCC[C@@H]2C)n1 225886067 NKAUNRLWTGATGM-HNNXBMFYSA-N 385.537 4.344 0 40 GIAB CCOC(=O)c1c(Br)cc(Br)cc1Br 238297356 WITGESXYPLANNP-UHFFFAOYSA-N 386.865 4.151 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2ccc3ncccc3c2)O[C@@H]2C[C@H](C)CC[C@H]21 257205117 AXSYBUFUNRHNDP-DSQRQMGKSA-N 396.531 4.412 0 40 GIAB Cc1ccc(C(=O)CCCN2CC[C@@H](c3nc(-c4ccccc4)no3)C2)cc1 257296548 RDHLMJGVOHIQGZ-HXUWFJFHSA-N 375.472 4.497 0 40 GIAB Cc1ccsc1CN1CC[C@@]2(C1)CN(Cc1cccnc1)c1cccnc12 306138401 RWTGKEQPJXHOOJ-JOCHJYFZSA-N 376.529 4.010 0 40 GIAB O=C(C1CCc2ccccc2CC1)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21 529364485 JYEHSDQIQBSGMT-TZRRMPRUSA-N 375.512 4.213 0 40 GIAB CC(C)(CNC(=O)N1CCC[C@H](c2nc3c(s2)CCCC3)C1)C(F)(F)F 585080053 UZEOCSDJVMXBGW-LBPRGKRZSA-N 389.487 4.499 0 40 GIAB Cc1cc(C)cc(C(=O)N2C[C@@H]3CCC[C@H](N(C)Cc4cccnc4)[C@H]3C2)c1 585107847 RZRPNXJECOPAAP-PMVMPFDFSA-N 377.532 4.071 0 40 GIAB C[C@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)c1ccc2c(c1)OCO2 663544652 OODJHJIAJZIBLJ-INIZCTEOSA-N 392.455 4.126 0 40 GIAB Cc1c([C@H](C)NC(=O)N[C@@H]2CCO[C@H]2c2cnn(C(C)C)c2)oc2ccccc12 663740912 JKDPSRRQONDGCH-KLHJMIIUSA-N 396.491 4.409 0 40 GIAB O=C(NC1(c2cccc(C(F)(F)F)c2)CCOCC1)c1occ2c1CCC2 671824261 QXJIAVLAECMWQQ-UHFFFAOYSA-N 379.378 4.223 0 40 GIAB COc1ccc(NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)cc1 1075997671 OFDGNZYVSUEVPS-UBBRYJJRSA-N 381.520 4.122 0 40 GIAB CCOc1ccc(O[C@H](C)c2nnc(-c3cn(C)nc3C(F)(F)F)o2)cc1 1257706367 REIKECGFTZEASI-SNVBAGLBSA-N 382.342 4.028 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCOCC1)c1ccc(OC2CCCC2)nc1 1565522851 AKBPBIBPSCRILG-FQEVSTJZSA-N 386.517 4.362 0 40 GIAB Cc1ccc2c(c1)C(=Cc1nc3ccccc3c(=O)n1-c1ccccc1C)C(=O)N2 2049261419 XMAUCSNCFINXPK-UHFFFAOYSA-N 393.446 4.495 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1Cl 670563 AYAVKRYWNPTKKL-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCC(C)CC4)n3c2c1C 903228 XDXLUIJHXSTPCX-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB O=C1c2ccccc2C(=O)N1CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2 1298907 VJUZATDKVWJPRZ-LJQANCHMSA-N 399.446 4.428 0 40 GIAB O=C1C(Cl)=C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1 1779582 JWLYLQZULQLFEX-UHFFFAOYSA-N 381.646 4.425 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(Cl)c1 2197445 URWXYZCLBKADJI-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)COc1ccc(Nc2ccccc2)cc1 4246747 MUJODHOLHVLNQG-UHFFFAOYSA-N 390.439 4.299 0 40 GIAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1 4316056 DJFPUAOVYHSHTC-UHFFFAOYSA-N 396.446 4.180 0 40 GIAB CCCC[C@H](CC)C(=O)OCCNC(=O)[C@@H](C)OC(=O)[C@@H](CC)CCCC 4428345 XPCZYYMXPSFVJU-SQNIBIBYSA-N 385.545 4.010 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCC(=O)c2ccccc2Br)cc1 4674996 FTVIBKJGFYHIEO-UHFFFAOYSA-N 389.245 4.147 0 40 GIAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccccc1C(F)(F)F 5079401 KGMVPLFIKFBFHI-UHFFFAOYSA-N 389.329 4.360 0 40 GIAB CSc1ccccc1NC(=O)c1cccn(Cc2cc(C)ccc2C)c1=O 5270022 VHCUKNYCYJPEJI-UHFFFAOYSA-N 378.497 4.488 0 40 GIAB Cc1c(C(=O)NC[C@@H](c2ccco2)N(C)C)oc2ccc(Br)cc12 5451901 DHCAQXFOJBKFDK-AWEZNQCLSA-N 391.265 4.129 0 40 GIAB CSc1ccccc1NC(=O)COC(=O)CCSc1ccc(F)cc1 6432248 RGHFNTYEKVHBIA-UHFFFAOYSA-N 379.478 4.212 0 40 GIAB Cc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1C 6820251 CBFPNTILNLJWGX-INIZCTEOSA-N 386.517 4.032 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3ncnc4sccc34)on2)cc1 6880927 IPPQBWSTXBWJGG-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(CCC)[nH]1)C(=O)O 7342358 WKBXJFHUJBHNLD-AQTBWJFISA-N 393.468 4.140 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C)c1 8049152 NLMOCBZQCRLQRG-QGZVFWFLSA-N 392.455 4.232 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nnc(-c2ccccc2)o1 8065477 LFHGPBJOPPHXKS-UHFFFAOYSA-N 391.258 4.114 0 40 GIAB CCc1ccccc1Nc1nnc(SCC(=O)N2CCCCCC2)s1 8160794 QNQBVBMKFXQHDV-UHFFFAOYSA-N 376.551 4.339 0 40 GIAB Cc1cc(C)c(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2)c(C)c1 8333333 IFLSCHZPJCFKNZ-UHFFFAOYSA-N 382.529 4.401 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C1/N=C(C23CC4CC(CC(C4)C2)C3)OC1=O 8486838 LZVYEGLLQKHUPH-REZTVBANSA-N 397.471 4.225 0 40 GIAB COC(=O)c1cc(NC(=O)COc2ccccc2C(C)(C)C)ccc1Cl 8496845 CCOYAFRHZJSPQC-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB COc1cccc(C=O)c1OCCCSc1nnc(-c2ccc(C)cc2)o1 8731660 IKEWQDFAKZPTNB-UHFFFAOYSA-N 384.457 4.427 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N(C)Cc1ccccc1 10314930 BKKDITOOSFXHGR-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccc(Nc2ccccc2)cc1 12537127 LPPNFNJICHYULL-UHFFFAOYSA-N 395.409 4.467 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1 12554378 LIPZNXMGBKAMMS-UHFFFAOYSA-N 385.464 4.345 0 40 GIAB COc1ccccc1/C=C(/C(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 12568053 ZPGKMVSNKYZIJS-XDJHFCHBSA-N 383.451 4.429 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(COc2ccc(F)cc2)n1 12743848 STANFIWBBFFUCY-AWEZNQCLSA-N 382.460 4.382 0 40 GIAB CCN(CC)[C@H](CNC(=O)CCc1cnn(-c2ccccc2)c1)c1ccccc1 12807524 QGEPJNIMAUQMES-HSZRJFAPSA-N 390.531 4.004 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 12905498 WDAIIWBVGYHRAF-OAHLLOKOSA-N 388.464 4.230 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(OC)cc(OC)c2)cc1 12980749 AVLMNPQVDASEFO-JOCHJYFZSA-N 398.503 4.268 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCCC1 13010097 SSRLLARLRIRSEB-SFHVURJKSA-N 390.911 4.434 0 40 GIAB COc1ccc(CN(Cc2cccnc2)Cc2ccccc2F)c(OC)c1OC 13569025 PWKYRZPPVSODFT-UHFFFAOYSA-N 396.462 4.449 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1cccs1 14242466 OIMFAXJYXZCEQG-HNNXBMFYSA-N 380.469 4.148 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@H](c2ccccc2)C1=O 15413582 KLJFZXPSMKRCJT-HSZRJFAPSA-N 386.451 4.125 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 15591580 KTMZXIYGAQTBJH-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCOc1cccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc12 15830800 XACGDMYFGQATSS-UHFFFAOYSA-N 399.251 4.331 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)cc2)cc1 17986636 PZRSGUPWTNJKHN-YSSFQJQWSA-N 377.440 4.140 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@H]2C1 18241213 OUCHPPLUARIAKK-UXHICEINSA-N 388.467 4.401 0 40 GIAB COc1cccc(CN[C@@H]2CCCN(C(=O)C3CC3)[C@H]2c2ccc(C)s2)c1 19217361 KWKDOLBAYRXANR-TZIWHRDSSA-N 384.545 4.297 0 40 GIAB COCCCN(Cc1ccccn1)Cc1c(C)nn(-c2ccccc2C)c1C 19237579 BHZSHSSUIICSGN-UHFFFAOYSA-N 378.520 4.231 0 40 GIAB O=C(N[C@H](c1ccncc1)c1ccc(Cl)cc1)[C@H]1OCOc2ccccc21 19375075 ZGLSAJXKYHFSKI-PMACEKPBSA-N 380.831 4.048 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)NC2CC2)C1 19498643 OYDNYUBNDJZMFC-QHCPKHFHSA-N 396.556 4.255 0 40 GIAB COc1ccc2oc(C(=O)Nc3ccc([C@H]4CCc5nncn5C4)cc3)cc2c1 19699144 CTFAAPZHOSGXHL-HNNXBMFYSA-N 388.427 4.015 0 40 GIAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCCCN1CCCCC1 20111039 VXLKYCZUHSDRJF-UHFFFAOYSA-N 375.365 4.219 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3n[nH]cc32)cc1OCc1cccc(Cl)c1 20738956 WEKGDGJIVOEVDE-OAHLLOKOSA-N 383.835 4.125 0 40 GIAB CSCc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 21600987 CXQOWDYKNBXQGX-SFHVURJKSA-N 385.920 4.456 0 40 GIAB Cn1nnnc1NCc1c(OCc2ccccc2Cl)ccc2ccccc12 22112034 VNUJJVTWAGLWBH-UHFFFAOYSA-N 379.851 4.208 0 40 GIAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC(C)CC3)c(O)n2n1 23156923 BLVMBWNEXVZOHG-HNNXBMFYSA-N 376.913 4.280 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](c1ccccc1)N1CCOCC1 25427082 YSPKFYGUBXRBPV-KRWDZBQOSA-N 398.812 4.371 0 40 GIAB COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)NC2CCCCC2)c1 27526442 IYEKPBJWMCXNQZ-UHFFFAOYSA-N 397.523 4.062 0 40 GIAB Cc1ccccc1OCC(=O)NC[C@@H](c1ccccc1Cl)N1CCCCC1 27664250 UVALXUQUQZCNHK-FQEVSTJZSA-N 386.923 4.371 0 40 GIAB COc1ccccc1N1CCN(CC(=O)c2ccc3c(c2)-c2ccccc2C3)CC1 32686371 OCTKHAXRCAOGRZ-UHFFFAOYSA-N 398.506 4.271 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccnc1Sc1ccccc1)c1cccc(F)c1 32983592 JBWQDVSMOVJCJQ-FQEVSTJZSA-N 395.503 4.405 0 40 GIAB CC(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccc(F)cc3)n12 35314740 DEUXMIACWNABTG-UHFFFAOYSA-N 395.463 4.271 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(O)c(OC)cc4[C@H]3C)c2c1 35361889 FUXJCLUJRMGRSZ-CQSZACIVSA-N 394.471 4.001 0 40 GIAB biogenic COc1ccc(Nc2ncnc3c2cnn3-c2cc(C)cc(C)c2)c(OC)c1 35681872 MWNHOCSKOUSWMZ-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB COc1ccc([C@@H]2N[C@H](C(=O)Nc3ccccc3)Cc3c2[nH]c2ccccc32)cc1 36367819 NBQRFAPKEVRLBD-GOTSBHOMSA-N 397.478 4.419 0 40 GIAB biogenic CCN(CC)Cc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 39758087 NEDSJUUBEANYHM-UHFFFAOYSA-N 379.548 4.379 0 40 GIAB O=C(NCc1cccnc1Oc1cccc(F)c1)c1ccc2c(c1)OCCCO2 40094231 UPIYCXCCOIGZDS-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB COCCN(CC(C)C)C(=O)c1cc(C(C)C)nc2c1c(C)nn2C(C)(C)C 40133087 IBRRFOVMOWIUST-UHFFFAOYSA-N 388.556 4.363 0 40 GIAB Cc1ccc(CN2CCC(C(=O)N[C@H](C)COc3ccc(C)cc3)CC2)cc1 44852861 MCTOMHDNJBEIPG-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB CCOCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 48141497 CJVMYVUHFMUCAM-NRFANRHFSA-N 389.517 4.056 0 40 GIAB CC(=O)c1c(C)cc(C)c(CNc2ccccc2C(=O)N2CCC[C@H](O)C2)c1C 48356652 KECKXBNFOFKHMW-IBGZPJMESA-N 394.515 4.023 0 40 GIAB Cc1ccc(C)c(C(=O)Cn2nc(-c3ccccc3Br)ccc2=O)c1 57486316 OVZCKBXHSDYDJL-UHFFFAOYSA-N 397.272 4.173 0 40 GIAB CC(C)(C)c1ccc2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)[nH]c2c1 58407811 MCWOZEVIDPVRMR-UHFFFAOYSA-N 396.462 4.444 0 40 GIAB C[C@@]1(C(=O)NC2CCN(Cc3ccccc3F)CC2)CCCc2ccccc21 58423946 VDZLSSMIDBFDEK-XMMPIXPASA-N 380.507 4.201 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1c(Cl)cc(C(=O)O)cc1Cl 59843110 AKSUVFKERQWOKO-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)ccc4Cl)oc3c2)C1 70461387 XZSUOEFFUGHXQU-VIFPVBQESA-N 391.210 4.239 0 40 GIAB Cc1nccn1-c1cccc([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)n1 72378989 OROLQUONECKOOI-OAQYLSRUSA-N 388.515 4.305 0 40 GIAB Cc1ccc(-c2cccc(C[C@]3(C(=O)N(C)C)CCN(C(=O)C(C)C)C3)c2)cc1 72390547 NOFVTMNTDWOMKY-RUZDIDTESA-N 392.543 4.167 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)cc2F)n1 84105058 RRYWQPJYQCYHKV-PKOBYXMFSA-N 382.414 4.445 0 40 GIAB O=[S@@](CCSc1ncn(-c2ccccc2)n1)c1cc(Cl)ccc1Cl 84576747 ZVGDFLPNYBGXPL-XMMPIXPASA-N 398.340 4.474 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2ncccc21 95476386 WCCHCMWTAYFNMK-UHFFFAOYSA-N 379.803 4.370 0 40 GIAB COc1ccnc(NC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c1 95976619 MFBNAPTUHNHVFB-UHFFFAOYSA-N 390.468 4.283 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c1 100747816 VCNRGLNHTJJNCG-UHDDLCQXSA-N 390.483 4.051 0 40 GIAB O=C(Nc1cccnc1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 102437170 OWHZMCRQXIVTPQ-AWEZNQCLSA-N 383.839 4.197 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1 102622176 RWANDIDSFNHUPW-HDICACEKSA-N 383.831 4.239 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 103041163 FRGNHGASDCLPTR-STRKUORWSA-N 377.440 4.130 0 40 GIAB O=[S@](Cc1csc(-c2ccccn2)n1)c1ccc(Br)cc1 107942798 HHVHGEGBILLXLT-NRFANRHFSA-N 379.304 4.275 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C)c1C)c1ccc(OC)c(C)c1 223191783 RIHPPLLNOFXQBZ-KRWDZBQOSA-N 377.506 4.059 0 40 GIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223561024 NIRKWQHOEGAEIQ-OAQYLSRUSA-N 394.559 4.222 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2)c1 223869930 DKBCUHWOKUSEFH-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225052969 XTLRKINKXHYZIN-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1 225291966 KBDQZSIXPVLDPM-GOSISDBHSA-N 377.488 4.054 0 40 GIAB O=C(CSc1nc2ccccc2s1)N[C@@H](c1cccnc1)C1CCOCC1 225621026 UBVZXVILAOILBW-LJQANCHMSA-N 399.541 4.068 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3cccnc23)CC1 225706225 HJHGJURYBCBEIU-UHFFFAOYSA-N 391.427 4.039 0 40 GIAB CCOCCOc1ncc(NC(=O)C2(c3ccccc3F)CCCC2)cc1C 225861850 GLEVCHDUPWRPLU-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1c(C)cc(N)cc1Br 227145481 YMLKFLCEELJQCC-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3ccccn3)C2)o1 257217524 CZIUSYOLVSEJRG-KRWDZBQOSA-N 376.456 4.495 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](c3ccc(-c4c(C)noc4C)cn3)C2)cn1 257265533 LZAWEHUBEWIHME-IBGZPJMESA-N 376.460 4.077 0 40 GIAB Cn1cc(C(=O)N2CCCC[C@H]2c2ccc(Cc3ccccc3Cl)nc2)cn1 257327570 XBWJXVVQVDOIBA-NRFANRHFSA-N 394.906 4.427 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)N1CCCc2ccccc21 408546158 DOGZGTPIGCZMOL-UHFFFAOYSA-N 393.434 4.056 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1 408617434 AMHXUUKLVLTWGT-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 408624814 CBUOYJIRFZVMMC-QPJJXVBHSA-N 397.283 4.234 0 40 GIAB CCN(CC)c1nc(=Nc2cccc(Cl)c2)[nH]c(=Nc2cc(C)ccc2C)[nH]1 408720557 UKDNBCKRKQRESM-UHFFFAOYSA-N 396.926 4.319 0 40 GIAB Cc1c(F)cccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 408999896 SYMCJWFGRNBXRB-NRFANRHFSA-N 376.431 4.114 0 40 GIAB Cn1ccc2c(NC(=O)N[C@@H]3CC=C(c4ccc(F)cc4)CC3)cccc2c1=O 505044801 DPGCYHOINUVSEW-GOSISDBHSA-N 391.446 4.435 0 40 GIAB CC(C)[C@H]1CCCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2nccs2)C1 529118861 KCOGGAQNDJSYIG-PWRODBHTSA-N 397.588 4.253 0 40 GIAB COc1cc(F)c([C@H](C)NC(=O)c2ccccc2OC(F)(F)F)cc1OC 539293556 LRTPHJSBDWYALO-JTQLQIEISA-N 387.329 4.233 0 40 GIAB O=C(O)c1sccc1CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 568060682 KKDBMANJIQKPRL-CQSZACIVSA-N 387.436 4.015 0 40 GIAB Cc1nc2ccccc2n1C1CCN(C(=O)N[C@@H](C)Cc2cccc(O)c2)CC1 569916983 UKYMECQVBSPVHN-INIZCTEOSA-N 392.503 4.028 0 40 GIAB Cc1cc(N2CCC[C@@H](NC(=O)Nc3cccc(C(F)F)c3Cl)C2)n(C)n1 580033437 OXIAAMSWHLPTEX-GFCCVEGCSA-N 397.857 4.110 0 40 GIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCc1ccccc1F 1548348052 FURLSIHEGDQQNF-UHFFFAOYSA-N 380.463 4.191 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2C(=O)Oc2ccccc2)cc1OC 683098 IYRKCVZOMPQJFE-UHFFFAOYSA-N 378.380 4.142 0 40 GIAB Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NCCC(C)C)ccc1Cl 683246 RBMVHRCJSUGISW-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB O=Cc1cc(Br)ccc1OC(=O)c1cc2ccccc2c(=O)s1 937168 DBUXFCBQSXKCQM-UHFFFAOYSA-N 389.226 4.056 0 40 GIAB COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc(OC)c3)c2)c1 993027 HLPYMAKKFNMYBB-UHFFFAOYSA-N 391.423 4.218 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 1258769 SSYKROXMRYYYPD-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 2255180 RBUKDFCTRIWHNM-MLGOLLRUSA-N 390.530 4.009 0 40 GIAB Cc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4ccc(F)cc4)nc3C2)cc1 2432220 NKJVRPAHOVMSLX-MRXNPFEDSA-N 375.403 4.089 0 40 GIAB CCCC(=O)Oc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)ccc1OC 2738683 DXOFOXPOVZQMCE-SFQUDFHCSA-N 379.412 4.054 0 40 GIAB CCOc1ccc(NCC(=O)Nc2ncc(Cc3ccccc3F)s2)cc1 2887705 LRYGLGNZTDYYEJ-UHFFFAOYSA-N 385.464 4.322 0 40 GIAB CCN(CC)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 3211041 KQFYZESZIJSCOU-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB CCCCOC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccccc1OC 3236011 PQTYTTGCUGHEEE-UHFFFAOYSA-N 392.477 4.153 0 40 GIAB O=C(COC(=O)COc1cccc(F)c1)Nc1ccc(Oc2ccccc2)cc1 3256061 PJZVJIPPGRGNJN-UHFFFAOYSA-N 395.386 4.179 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)NCCCc2ccccc2)s1 3292572 ROUPLEJPBLYZSE-UHFFFAOYSA-N 398.557 4.431 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1 3359937 QKDPFAYNKLLPFP-UHFFFAOYSA-N 386.835 4.022 0 40 GIAB COC(=O)c1ccccc1OC(=O)COc1ccc(OCc2ccccc2)cc1 3412353 PRULZZBYVUVZDE-UHFFFAOYSA-N 392.407 4.037 0 40 GIAB CCC(CC)NC(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1 3484850 NFYNZABZZHKPHW-HMMYKYKNSA-N 381.472 4.084 0 40 GIAB COc1ccc(-c2nnc3ccc(SCc4ccccc4C)nn23)cc1OC 4165171 CODSBIOXZJIUCR-UHFFFAOYSA-N 392.484 4.409 0 40 GIAB COc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(F)cc1 4488597 DDFXLWOKZHFUEW-UHFFFAOYSA-N 395.430 4.432 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2OC)c1 4715846 GTSVFOSNRQWCFU-UHFFFAOYSA-N 377.238 4.059 0 40 GIAB COCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1C 4861249 PUUASVCVHFIUBT-UHFFFAOYSA-N 393.487 4.134 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1 4888164 XHMKIALTBFFVLL-SEJPIABJSA-N 395.478 4.482 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)c1 5294540 HCWQIKCAHTYCQY-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB Cc1ccc(NCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1C 5337667 BKAUIPUMNPAYSZ-GIJQJNRQSA-N 382.441 4.138 0 40 GIAB COc1cccc2c1O[C@]1(C(=O)Nc3ccccc31)N1N=C(c3ccccc3)C[C@H]21 5546081 GISGRKBXQSFFOY-HYBUGGRVSA-N 397.434 4.044 0 40 GIAB CCOc1ccccc1N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1 5559600 YDLQKKNXSHBERY-UHFFFAOYSA-N 375.925 4.258 0 40 GIAB CCOc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1 6351310 BIOZFFRWWPUBHF-UHFFFAOYSA-N 392.242 4.353 0 40 GIAB Cc1c(C)n(Cc2ccco2)c2ncn3nc(-c4ccc(N(C)C)cc4)nc3c12 6719412 ZPYWLXBVGYIBQZ-UHFFFAOYSA-N 386.459 4.070 0 40 GIAB CC(C)Cn1c(=O)c(CCC(=O)N2CCCCCC2)nc2cc(Cl)ccc21 6719555 SCWSFQPNKDICPZ-UHFFFAOYSA-N 389.927 4.041 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3c(C)cccc3CC)CC2=O)cc1 6880928 WEARYXBQSMXTGS-GOSISDBHSA-N 380.488 4.338 0 40 GIAB O=C1S/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Br)cc1 6970935 BYRTZTMOOBRHBX-RIYZIHGNSA-N 375.247 4.081 0 40 GIAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)NCc3ccco3)s2)c1C 7742513 FJJUPEKBIDZEIT-ZDUSSCGKSA-N 388.518 4.289 0 40 GIAB CCOc1cc2c(cc1CN[C@@H](C)c1ccc(-n3ccnc3)cc1)O[C@@H](C)C2 7984346 ITQOEDQDJZSWPF-IRXDYDNUSA-N 377.488 4.445 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1OC 8050432 CKRHZDFAANHEAC-CRAIPNDOSA-N 384.476 4.020 0 40 GIAB Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccs2)C1 8297436 PZBWKXDTJYVQQS-DLBZAZTESA-N 390.508 4.145 0 40 GIAB biogenic,in-vitro CCOc1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 8310325 MUVJJRIAFBOPCE-IBGZPJMESA-N 396.487 4.022 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)c3ccccc3C)cc2c1 9456418 AEFUFFZSCPUBRG-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1csc(=O)n1CCC(=O)Nc1nc(-c2cc3ccccc3o2)cs1 9874506 PVCOWUVNNFXPRG-UHFFFAOYSA-N 385.470 4.117 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc3ccc(OC)cc3nc2C)cc1 10447286 ZRAQMUJUPHOUPZ-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB COc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)c(OC)c1 11620793 NJHDMWMPAGWJTM-UHFFFAOYSA-N 389.883 4.008 0 40 GIAB COc1cc(OC)c(-c2nc3cnccn3c2NCc2ccccc2)cc1OC 12113838 WUQMSCGPUWPJDF-UHFFFAOYSA-N 390.443 4.034 0 40 GIAB CCS(=O)(=O)c1ccc2oc(Nc3ccc(C)c(Br)c3)nc2c1 12540728 UQKQRTVCOQAPGA-UHFFFAOYSA-N 395.278 4.436 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc(-c2ccccn2)cs1 12640001 ZPERMFZWGANQPD-IBGZPJMESA-N 390.468 4.108 0 40 GIAB COc1ccc(C(=O)Nc2nc3c(s2)CCCCC3)cc1Br 12783719 CYORPHGLZOXOQQ-UHFFFAOYSA-N 381.295 4.435 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2cccc(Cl)c2)c1 12920181 DDSJKFXECNROLH-CYBMUJFWSA-N 386.908 4.073 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1ccc(Cl)cc1 12952982 VQPIAIWRBSGLBT-ZFWWWQNUSA-N 376.909 4.131 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1 13011038 XQEYBASAUUCEAI-RVDMUPIBSA-N 389.455 4.020 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)ccc2C)cc1Br 13670066 OTNMEOCYSNVDBB-CYBMUJFWSA-N 398.322 4.114 0 40 GIAB O=c1/c(=C\c2cccc(O)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 13750538 REHFCQCKUSKXCO-HMMYKYKNSA-N 396.471 4.343 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NC(C)(C)C 13945789 UQBFTBPLJPUUOE-QFIPXVFZSA-N 389.499 4.326 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 14012174 IAXRHGIGIVJCDD-UHFFFAOYSA-N 388.467 4.310 0 40 GIAB CCSc1nnc(NC(=O)c2ccccc2OCc2c(C)noc2C)s1 14095484 GPRPZPHPKWPNGC-UHFFFAOYSA-N 390.490 4.086 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)COc1ccc2c(C)cc(=O)oc2c1 14188988 GLUJPAHYXSMRLR-QGZVFWFLSA-N 383.469 4.078 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)c1 14831693 HQCNZALVJRQIIN-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCC(C)CC3)no2)cc1 15860080 IJHKNKCARVOHPM-HXUWFJFHSA-N 393.487 4.446 0 40 GIAB CCOc1cc(C(=O)Nc2ccccc2OC)cc(Br)c1OC 16030312 UTUAYPILCNGSKZ-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5cn[nH]c5ncn4n3)cc2)c1 17079803 FJJIZQQRGUPHAF-UHFFFAOYSA-N 390.834 4.208 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@H]([C@@H](NC(=O)C2CC2)c2ccccn2)C1 19014380 PJTRSEHMOFUPPA-RWTLANGKSA-N 389.543 4.464 0 40 GIAB Cc1cccc(C2(O)CCN(Cc3c(C(F)(F)F)[nH]c4ncccc34)CC2)c1 19234511 QARSWSOWBLZRFS-UHFFFAOYSA-N 389.421 4.374 0 40 GIAB O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)n[nH]2)C1 19344116 UXXQSHNKSPGTGM-AWEZNQCLSA-N 383.448 4.012 0 40 GIAB CCn1cc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)cn1 19524929 KFEHKTOGUTZXIJ-IBGZPJMESA-N 394.475 4.404 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2Cc2ccc(F)cc2)c1C 19558566 JJLJAZZRTXSJKK-IBGZPJMESA-N 395.482 4.291 0 40 GIAB CCn1cc(CN2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)cn1 19690486 CTBFHOBSLPWDPI-UHFFFAOYSA-N 378.495 4.408 0 40 GIAB CC(C)Oc1ccc(CN2CC[C@@H](c3c(C(N)=O)sc4ncccc34)C2)cc1 19702565 BJZHYLHWVKQVBK-MRXNPFEDSA-N 395.528 4.172 0 40 GIAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1ccccc1F 20611176 LQZPOKNJRQTKGB-UHFFFAOYSA-N 394.381 4.025 0 40 GIAB O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(F)cc1F 21681330 AFCBPWFJGLHEAT-UHFFFAOYSA-N 385.439 4.232 0 40 GIAB CN(C)[C@@H](CNCC(=O)N1c2ccccc2Sc2ccccc21)c1ccco1 22039551 MQWWIEMTPUNDMJ-SFHVURJKSA-N 393.512 4.301 0 40 GIAB Cc1nc(NCc2ccc(-n3ccnc3)nc2)c2c3c(sc2n1)CCCC3 22136124 JXPAONGUJKSVKD-UHFFFAOYSA-N 376.489 4.071 0 40 GIAB FC(F)(F)c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nc1 23824688 CVGLICCDTCHBKK-UHFFFAOYSA-N 378.423 4.032 0 40 GIAB Cc1cccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1 27970615 HEZRSNSDUOIIKP-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1 28574361 XLXWDMRTZXDFAL-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)[C@@H]2CCCc3ccccc32)c1 29883127 LGIHPQRJDIJTPD-LJQANCHMSA-N 392.528 4.078 0 40 GIAB Cc1cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)n1Cc1ccco1 30550895 GTJHHKITCPDQBQ-UHFFFAOYSA-N 388.471 4.204 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(-n2cccn2)cc1C(F)(F)F 31722400 BGLWEWSMRSMIIW-FMIVXFBMSA-N 393.390 4.304 0 40 GIAB CC[C@]1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CO1 32095726 ZZGGFJRHBUMLRG-JOCHJYFZSA-N 391.496 4.296 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1cccc(CN2CCCC2)c1 32463722 OOMFRTHWWHWKKO-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc[nH]2)cs1 32747597 ZFBZSCPGYXIAEU-QGZVFWFLSA-N 398.488 4.028 0 40 GIAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1 39763000 QJMXDXVCACSIPQ-UHFFFAOYSA-N 388.964 4.461 0 40 GIAB O=C1CCSc2ccc(C(=O)Nc3ccc4oc(C5CC5)nc4c3)cc2N1 40081594 MVSFTUJKMVWIJT-UHFFFAOYSA-N 379.441 4.392 0 40 GIAB O=C(Nc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1)c1cccnc1 40086712 HXKKMANGNOQHHZ-UHFFFAOYSA-N 375.472 4.033 0 40 GIAB Cc1ccc(CNC(=O)C2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cc1F 40113994 QMMKJKKUVWJEBB-GOSISDBHSA-N 396.506 4.183 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1 40146158 MGOCEPHUTSQQDD-BFUOFWGJSA-N 397.475 4.106 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)cs2)cc1 48374513 OOOVOLRZFIDKNN-CQSZACIVSA-N 376.485 4.415 0 40 GIAB Cc1cc(C)cc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)c1 49004901 MHVZYYWEVCYCLI-UHFFFAOYSA-N 392.528 4.488 0 40 GIAB CC[C@@H](C(=O)NCCCC(=O)Nc1cccc2cccnc12)c1ccccc1 49030701 FENDJCFFXLBRPQ-LJQANCHMSA-N 375.472 4.264 0 40 GIAB Fc1ccc(OCc2nnc([C@H]3CCN(Cc4ccccc4Cl)C3)o2)cc1 49170378 XVGSNDMQMMQHCR-HNNXBMFYSA-N 387.842 4.431 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2cc(-c3nc(C4CC4)no3)ccn2)c(C)c1 49405432 JQJQFZPAZDCHQR-UHFFFAOYSA-N 380.473 4.357 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cc1OC 57413551 ROSZKUSRUXYDDF-LBPRGKRZSA-N 385.851 4.238 0 40 GIAB O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(Cl)c(Cl)cc1Cl 58152300 HDXKSVKXMBZFHR-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB Cc1csc(-c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)n1 58264201 VEICZELPLRESKS-LJQANCHMSA-N 383.492 4.290 0 40 GIAB Cc1nc(CN(C(=O)c2cnn(C)c2C(F)F)c2ccc(F)cc2)cs1 66313470 OJIOCNCRMSWAAX-UHFFFAOYSA-N 380.395 4.109 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)C1 70461372 GNONNYGSMHWXSF-SECBINFHSA-N 391.210 4.239 0 40 GIAB COc1ccc(C2(c3nnc([C@H](C)Oc4ccc(F)cc4)o3)CCOCC2)cc1 71889866 KGDQWEVZMFVMRR-HNNXBMFYSA-N 398.434 4.454 0 40 GIAB O=C(CN1CCC[C@H]1c1cccc(Cc2ccccc2)n1)NC1CCCCC1 72357691 MBHVNFKSCKRBST-QHCPKHFHSA-N 377.532 4.258 0 40 GIAB COc1cc(N[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc(OC)c1 79111434 UKTRNHONHWLALO-CQSZACIVSA-N 391.418 4.090 0 40 GIAB Cn1ncc(Cl)c1-c1nnc2sc(-c3cc(Cl)ccc3Cl)nn12 79490129 OXULUZOECOFVAX-UHFFFAOYSA-N 385.667 4.214 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc3ccccc3nc2N2CCCC2)c1 83927849 ZZWWFSIOODBNMN-UHFFFAOYSA-N 377.444 4.105 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCCC[C@H]2[C@H](C)NC(=O)OC(C)(C)C)c1 95462301 RWLSBEUPRJABPI-KSSFIOAISA-N 389.496 4.189 0 40 GIAB COC(=O)C[C@@H](c1ccccc1)c1oc(CSc2ccccc2)cc(=O)c1O 95473547 VBAFFRNBPOXUHT-SFHVURJKSA-N 396.464 4.333 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@H](c1cccc(OC(F)F)c1)SCC(O)=N2 95473882 FIKOZUVKQKXGAS-HNNXBMFYSA-N 395.431 4.317 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21)NC1CC1 96053416 FPGNICUPASDVBC-KRWDZBQOSA-N 396.556 4.318 0 40 GIAB Cc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2F)cc1 100426422 QWOGWSXZNYHRMU-RTBURBONSA-N 395.478 4.482 0 40 GIAB Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 100426531 RCKCRFYAYVMSQL-SFTDATJTSA-N 395.478 4.482 0 40 GIAB C[C@]12C[C@@H](NC(=O)N1c1cc(F)ccc1F)c1cc(Br)ccc1O2 101084957 FCDQLECNOSUTSA-DYVFJYSZSA-N 395.203 4.497 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 108240218 SFYRLNRYYVSQPV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc2c(c1)OCCO2 222645240 YDSUCTWMVYOIAB-GOSISDBHSA-N 381.472 4.117 0 40 GIAB CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 222729987 YJBCOJAVLRKLMT-MSOLQXFVSA-N 386.883 4.267 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2 222935611 QNMYUHVLPBXBGW-ZDUSSCGKSA-N 394.334 4.367 0 40 GIAB O=C(NCCc1ccc(F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 223415147 HFLCYKOFULTZPP-UHFFFAOYSA-N 388.486 4.357 0 40 GIAB COc1ccc(/C=C/C(=O)NCCOc2ccccc2C(C)(C)C)cc1OC 223665640 VCSYZLJPYKZAIE-ACCUITESSA-N 383.488 4.210 0 40 GIAB CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 224698211 OGDUUBWYZXGERX-UHFFFAOYSA-N 381.881 4.040 0 40 GIAB CCCCOCc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC 224730946 ZFRWZVCJPSLAEL-UHFFFAOYSA-N 385.460 4.061 0 40 GIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 225040351 KJIXITLNGJCEDC-LJQANCHMSA-N 398.572 4.073 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c(C)c1 225144295 GTOYNXKIOKQZIR-UHFFFAOYSA-N 390.530 4.370 0 40 GIAB COc1ccc(CCNC(=O)CCc2ccc(Cl)c(Cl)c2)cc1OC 225323938 JGGFZXRXXLZASR-UHFFFAOYSA-N 382.287 4.302 0 40 GIAB CCOc1cccc(CNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)c1 225440731 URBDEWXSVUMNPX-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB O=C(Nc1ccccc1Cl)N1CCC(N2CCc3sccc3C2)CC1 225689767 ACGUVZPCSMJPPY-UHFFFAOYSA-N 375.925 4.456 0 40 GIAB COC(=O)c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 226361283 JVVMUNVIRUTQCF-UHFFFAOYSA-N 385.641 4.477 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc2c(c1)CCC2 260930910 LBFDOQJIMSJJSD-VGSWGCGISA-N 380.507 4.404 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1 408672250 MQHVOSNFZZSTMX-NYSBEXSLSA-N 388.467 4.203 0 40 GIAB O=C(N[C@H]1CCCc2nc(O)ccc21)C(Cc1ccccc1)Cc1ccccc1 546671036 KBNUQFOYQVOFLQ-QHCPKHFHSA-N 386.495 4.382 0 40 GIAB C[C@H](NC(=O)N1CCC(c2ccncn2)CC1)c1ccc(F)c2ccccc12 572582416 GEPMUUPKEBWEPO-HNNXBMFYSA-N 378.451 4.419 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)CC3CCCC3)CCO2)n1 585261333 HHHCMLUEDQEEQF-FQEVSTJZSA-N 383.492 4.088 0 40 GIAB COC[C@H](C)Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C 608100805 WDMSPLXRDZNSOQ-JTQLQIEISA-N 380.922 4.442 0 40 GIAB Clc1cc(I)cc(Br)c1Br 642882633 WXAFQUFVZSDOBU-UHFFFAOYSA-N 396.247 4.470 0 40 GIAB Fc1ccc([C@@H](Cn2cnc3ccccc32)NCc2cc3n(n2)CCCC3)cc1 649582071 WTFNZBPPEUVBNS-JOCHJYFZSA-N 389.478 4.239 0 40 GIAB Cc1ccc2c(CCNC(=O)N3CCC[C@@H]([C@H]4CCCCO4)C3)cn(C)c2c1 661048908 QGIIMTLSULDURR-DENIHFKCSA-N 383.536 4.020 0 40 GIAB CO[C@@H](c1nc(-c2cc(Br)c3ccccc3c2)no1)[C@H]1CCOC1 664892961 SGNSWORZSGXFHX-BLLLJJGKSA-N 389.249 4.376 0 40 GIAB COc1ccc2cc(C(=O)NC[C@H](O)c3ccc(-c4cccs4)cc3)[nH]c2c1 1775978365 QWGNEOCVNCPMBQ-FQEVSTJZSA-N 392.480 4.368 0 40 GIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccco1 684637 ZXRDEPYICDZYAS-GOSISDBHSA-N 382.445 4.078 0 40 GIAB CCC(=O)N[C@@H](c1ccc(OC)cc1)c1c(OC(C)=O)ccc2ccccc12 855807 DRBUKFPPZDYNBV-QHCPKHFHSA-N 377.440 4.389 0 40 GIAB COc1ccc(C(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)cc1 903047 CYFWMVZFADHEIB-UHFFFAOYSA-N 377.469 4.483 0 40 GIAB CNC(=S)N(CCc1ccccc1C)Cc1cc2cc(C)c(C)cc2[nH]c1=O 920102 ZJGZDFYKFICJKB-UHFFFAOYSA-N 393.556 4.002 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc(Cl)cc(Cl)c2)o1 970789 VXXPNBPNRDOBEC-INIZCTEOSA-N 395.242 4.444 0 40 GIAB CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1302505 MUWHNPDFMKQFOD-OAHLLOKOSA-N 386.542 4.326 0 40 GIAB CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCCC1 1341063 HAAZWDSXVCMBMS-UHFFFAOYSA-N 380.492 4.275 0 40 GIAB O=C(O[C@H](C(=O)NCc1ccco1)c1ccc(Cl)cc1)c1cccs1 1381233 IMKQJKRVZIUETI-INIZCTEOSA-N 375.833 4.209 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 2052147 IXFVWLFZTKQXLT-UHFFFAOYSA-N 381.505 4.122 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3ccc4ccccc4c3O2)c(C(=O)O)c1OC 2116188 AAEDGPXJZYVEBI-SFHVURJKSA-N 378.380 4.262 0 40 GIAB biogenic Cc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1 2206966 LATHTXHSKJZPPL-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1F 2435775 SXPYYMXJDGRRJU-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 2660869 FSZDQTFPQBDBJJ-INIZCTEOSA-N 378.350 4.075 0 40 GIAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)NCc1ccccc1 3253162 HVCCBIHZDDLFLK-UHFFFAOYSA-N 377.824 4.167 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NC[C@@H](c4ccccc4)N(C)C)cc3c2C1 3292821 NVDRETPNQSBXHU-HJPURHCSSA-N 375.516 4.325 0 40 GIAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCCCc1ccccc1 3293629 BPQXUPQOLAPIHA-UHFFFAOYSA-N 389.451 4.385 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CC 3314722 HHFHLECGYKKKIA-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 3347022 BLTMESMIXUEVGO-UHFFFAOYSA-N 388.442 4.019 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 3454241 WSKPQMDWBIKELA-UHFFFAOYSA-N 394.427 4.218 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)o1 3602734 WHMCRSFVKIBPPK-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB O=C(CSc1ccccc1Cl)Nc1ccc(N2CCOCC2)c(F)c1 4053848 HTRODQMHHHTMCG-UHFFFAOYSA-N 380.872 4.047 0 40 GIAB O=C(CSc1ccc(-c2ccncc2)nn1)Nc1cccc(C(F)(F)F)c1 4391912 CZRKSLVQCWFUSI-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB O=C(O)c1cc(NCc2c(Cl)cccc2Cl)ccc1N1CCOCC1 4705123 YPRQOUZKCLVUAM-UHFFFAOYSA-N 381.259 4.140 0 40 GIAB CSc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)cc1 4723439 ACTZEFJBQVMPDU-IBGZPJMESA-N 391.500 4.236 0 40 GIAB COc1cccc(NCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1 4749984 MLGMLLKWOGYJCD-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCc1csc(-c2ccccc2)n1 4997737 CZJBXFYHGYSZRA-UHFFFAOYSA-N 395.513 4.395 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1 5099375 UWFNZLMEJGQPDP-UHFFFAOYSA-N 390.439 4.199 0 40 GIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N[C@H](C)c3ccncc3)cc2)cc1 5120453 DFOUROJKOSHKGO-MRXNPFEDSA-N 398.484 4.312 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N(C)Cc3ccccc3)n2)cc1 5179941 NBJFCZMOEZZXLK-HNNXBMFYSA-N 380.517 4.173 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1)N1c2cccc3cccc(c23)S1(=O)=O 5293216 COIMLJYKTJQHDD-LBPRGKRZSA-N 386.860 4.029 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 6234370 BVXMBQWTPBXXBH-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 6323396 UMRYLMFRXRIPFV-JLHYYAGUSA-N 392.499 4.108 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1c(F)cccc1F 6788744 JMXAEBNQAPIQDQ-UHFFFAOYSA-N 392.456 4.159 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 6858622 JVUQJRRWWAFPTN-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)NCCSc1ccc(Br)cc1 7216033 SLXOYLPYGBSXBU-JLHYYAGUSA-N 398.347 4.132 0 40 GIAB CCCCOc1ccc(CN2C(=O)[C@@H](NC(C)=O)c3c(C)ccc(C)c32)cc1 8047669 QECSQQKUIOVQQY-NRFANRHFSA-N 380.488 4.206 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 8092580 OJEDEYKEGAKICG-KRWDZBQOSA-N 377.488 4.235 0 40 GIAB Cc1csc(CC2=NC(=O)[C@@H](CC(=O)Nc3ccc4ccccc4c3)S2)n1 8157098 RAQWRMDYAICADU-MRXNPFEDSA-N 395.509 4.217 0 40 GIAB Cc1cccc(OCCNC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1 8229594 HSEONKFKZJZHNO-UHFFFAOYSA-N 383.451 4.414 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(-c3ccccc3F)n2CCc2ccccc2)C(=O)O1 8323886 ZUQJKFLZLOEEMW-KBXCAEBGSA-N 397.475 4.123 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cccnc12 8395232 SRZHMAFJWMTPLB-UHFFFAOYSA-N 388.254 4.252 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3OCC)cc21 8959641 PUWWVNLYRKKNLA-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccccc3)C[C@@H]21 10214286 ACUAHBVSYVAZND-NRFANRHFSA-N 391.515 4.439 0 40 GIAB O=C(NCCC1=CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10357519 JRBCAHLWAYNXOR-UHFFFAOYSA-N 384.501 4.108 0 40 GIAB COc1cccc(CCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 10543479 YJVNYJIWZGLELY-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB CS(=O)(=O)N1CCCc2cc(C(=O)c3cc4cc(Cl)ccc4o3)ccc21 11164367 LEHCSUYFSPIHAQ-UHFFFAOYSA-N 389.860 4.029 0 40 GIAB CCOc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)C[C@@H](C)N4C(C)=O)c(C)c2c1 12204605 RYBXIDAMWDJRSE-CYBMUJFWSA-N 391.471 4.425 0 40 GIAB C[C@H](Nc1cccc(CO)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12536851 QMZNUEFEHYOLPG-NSHDSACASA-N 383.498 4.379 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)OCc1nc2ccc(Cl)cc2n1CCO 12643136 CELRTACDPLNOGS-FPYGCLRLSA-N 391.254 4.092 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1Cl 12781357 TWWYMKLWVUCSSC-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccc(NC(=O)CSc2ccc(C(C)=O)cc2F)cc1OC(F)F 13007113 UHMHOSHVFNHCMF-UHFFFAOYSA-N 399.390 4.369 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1 13020910 LXNHQPBYZXFOTJ-SFHVURJKSA-N 391.519 4.331 0 40 GIAB Cc1ccn(CCCNc2ncc(-c3ccccn3)c(-c3cccs3)n2)n1 13227746 ZPOZBHZMAHNNLF-UHFFFAOYSA-N 376.489 4.274 0 40 GIAB CCOc1cc(CNC2CCCCC2)ccc1Oc1nnnn1-c1ccccc1 13717570 GBDCTRGTUWACST-UHFFFAOYSA-N 393.491 4.276 0 40 GIAB CCN(Cc1ccc(Br)s1)[C@H](C)c1nc2ccccc2c(=O)[nH]1 13986467 JTBVOHCOZNUUNP-LLVKDONJSA-N 392.322 4.330 0 40 GIAB COc1ccc(-c2nnc(CN[C@H](C)c3ccccc3Br)o2)cc1 14023607 KIODWLWNSFXHHC-GFCCVEGCSA-N 388.265 4.359 0 40 GIAB O=c1cc(CN(Cc2c(F)cccc2Cl)C2CC2)nc2ccc(Cl)cn12 14185374 YCNMDXKLOLKDTR-UHFFFAOYSA-N 392.261 4.305 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCSc1ccc(Cl)cc1 14400136 BSFSZPNOCDSKHC-SFHVURJKSA-N 379.909 4.415 0 40 GIAB COc1ccc(C(=O)[C@@H](C)n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1 16994710 SINZIAUESVWWAX-OAHLLOKOSA-N 381.883 4.495 0 40 GIAB Cc1ccc(CN(Cc2ccncc2)Cc2cnc(N3CCCCC3)nc2)cc1 19210190 DDPHRGKUUDKICJ-UHFFFAOYSA-N 387.531 4.373 0 40 GIAB CNc1cc(C2CCN(Cc3cccc(F)c3)CC2)nc(-c2cnc(C)s2)n1 19287378 GJSCNYNAPXXAME-UHFFFAOYSA-N 397.523 4.469 0 40 GIAB O=C(C1CC1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373162 ZZVIFZJXXSRIDF-FQEVSTJZSA-N 385.471 4.356 0 40 GIAB CC(C)[C@@H](NC(=O)CCOc1cccc(F)c1)c1ccc2c(c1)OCCCO2 19445807 FMXHCLXUTWABNM-JOCHJYFZSA-N 387.451 4.269 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3CN3CCCC3)on2)cc1 19718913 QKSIDFIXEBEWSU-UHFFFAOYSA-N 377.444 4.198 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@H](C(=O)Nc2ccc(Cl)cc2)CC(O)=N3)cc1 20721741 VBVDXRFBCZXGFT-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB Cc1ccc(-c2nnc(SCc3cc(=O)c4cc(F)ccc4[nH]3)n2C)cc1 21099144 IYRJUKDAVHKZGX-UHFFFAOYSA-N 380.448 4.063 0 40 GIAB CCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c2cc(OC)ccc21 22235815 BJWHSDFQXUNWQH-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB CC(C)CN(CC(C)C)Cn1nc([C@H]2COc3ccccc3O2)n(C)c1=S 23381297 XJYAPKLVSUEVOB-GOSISDBHSA-N 390.553 4.035 0 40 GIAB Cc1ccccc1NC(=O)C[C@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21 23382348 OHARCWDMKSFNPP-FQEVSTJZSA-N 388.471 4.204 0 40 GIAB CN(C)[C@H](CNC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccsc1 25331196 DHRXXUZYVYNYEF-LJQANCHMSA-N 386.492 4.499 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nc(-c3ccccc3)cs2)s1 26040187 UJAXRMSYSGKIBS-UHFFFAOYSA-N 388.539 4.483 0 40 GIAB CCc1cc(-c2nc(N)nc(C(F)(F)F)c2-c2cscn2)c(O)cc1OC 28464899 YKWGPNJXJZHBAU-UHFFFAOYSA-N 396.394 4.145 0 40 GIAB CCn1c(SCc2cccs2)nnc(Nc2ccccc2Cl)c1=O 28538433 DFBJZKYXKGRNCL-UHFFFAOYSA-N 378.910 4.409 0 40 GIAB NC(=O)Nc1ccc(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cc1 30300561 MLMXFBWDPGJQAT-UHFFFAOYSA-N 377.366 4.001 0 40 GIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 30752199 AHUSAPGXNAIOKJ-UHFFFAOYSA-N 382.441 4.238 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4CCC(O)CC4)cc3)sc2c1 33040077 XXJKYZYIIJUJIZ-OAHLLOKOSA-N 395.528 4.055 0 40 GIAB O=C1C[C@@H](C(=O)Nc2ccccc2N2CCc3ccccc32)c2ccccc2N1 36397912 RZKAAMORDMERKH-GOSISDBHSA-N 383.451 4.445 0 40 GIAB Cc1cc2c(c(=O)o1)C(c1ccc(OC(C)C)cc1)c1c(cc(C)oc1=O)O2 36633739 JDZSOAAHTMFSIK-UHFFFAOYSA-N 380.396 4.283 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCC2)NCc1cccc(C(F)(F)F)c1 36892461 GTZMTWHAQJBCQC-UHFFFAOYSA-N 375.390 4.473 0 40 GIAB Cc1ccc(-n2nc(C)c(CC(=O)Nc3ccc4c(c3)OCO4)c2C)cc1Cl 40127990 XEUYXBPUTPMNSB-UHFFFAOYSA-N 397.862 4.361 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cnc(-c2ccccc2)s1 40131252 VIJXBWAWDNNDSA-HNNXBMFYSA-N 389.484 4.224 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCCc2ccc(OC(C)C)cc2)cc1 44916567 KXIIHJPGJWRZAO-UHFFFAOYSA-N 391.515 4.390 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1F 48324012 IWMOTUSKHPAJBL-UHFFFAOYSA-N 397.837 4.065 0 40 GIAB C[C@@H](NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc(Cl)c(Cl)c1 49787878 CKNIVEUHYAYMTF-GHMZBOCLSA-N 398.256 4.238 0 40 GIAB O=C(CCn1ncc(=O)c2ccccc21)Oc1ccc(Cl)c2ccccc12 52936483 NLENIKXFUHABJA-UHFFFAOYSA-N 378.815 4.199 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c(C)c1Cl 54220040 XKUDLTYHHWOMSH-UHFFFAOYSA-N 382.891 4.385 0 40 GIAB biogenic COc1ccc(CCCNC(=O)Nc2cccc(OCc3cccnc3)c2)cc1 56630122 HNNAFIAHLXQYGK-UHFFFAOYSA-N 391.471 4.424 0 40 GIAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57426036 PJFQPIXXJSCBHA-OFNKIYASSA-N 392.499 4.005 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)N[C@H]1CCSc2ccc(F)cc21 61586197 FJIPVUNEPNULKI-BEFAXECRSA-N 385.508 4.188 0 40 GIAB Cc1ccc(NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1 71328223 ICZZGARKZINVLU-UHFFFAOYSA-N 388.471 4.432 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)c2cc(C3CC3)on2)C1 72396230 ZBXKDWFIITWOPN-LJQANCHMSA-N 390.487 4.240 0 40 GIAB COc1ccc2c(c1)OC[C@H](C(=O)Oc1ccc(-c3nc(C)cs3)cc1)C2 84271406 BLNVTQLFZFIJAE-MRXNPFEDSA-N 381.453 4.284 0 40 GIAB O[C@H](CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1C(F)(F)F 84501592 PDSZLINTMWCZLB-QZTJIDSGSA-N 393.405 4.347 0 40 GIAB COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)c1 89469758 LDLVUMREGGEZRI-JOCHJYFZSA-N 392.480 4.235 0 40 GIAB Cc1ccccc1CSCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95481649 BFCQYVRJVHXZSG-UHFFFAOYSA-N 387.892 4.248 0 40 GIAB Cn1ccnc1-c1sc(NC(=O)c2cc(C3CC3)on2)nc1-c1ccccc1 95947390 XKUMUXXDNMKBJB-UHFFFAOYSA-N 391.456 4.328 0 40 GIAB Cc1csc(SCc2ccc(C(=O)Nc3cc(CN(C)C)ccn3)cc2)n1 95963622 UQMFHPNREVMIEJ-UHFFFAOYSA-N 398.557 4.453 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21)NCC1CC1 96052669 JCJITFMSJHMJHD-GOSISDBHSA-N 395.572 4.081 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 96119019 MJJKIOQXKNKRED-MRXNPFEDSA-N 392.484 4.159 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924798 ODVZWAWQENIRKD-RQAZEJQJSA-N 388.548 4.447 0 40 GIAB CCCC[Sn]1(CCCC)OC(=O)c2cccnc2S1 195998202 FVTUEYBZUJNBQU-UHFFFAOYSA-L 386.105 4.387 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1cc(C)ccc1C)CC(C)(C)O2 219072765 LEKPDOARWQTMSK-VQIMIIECSA-N 383.488 4.498 0 40 GIAB CCc1ccc(NC(=O)[C@@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 220562462 QHLJRGAVXWKHLW-HXUWFJFHSA-N 388.533 4.049 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 222457374 KBWFCAATOMAUQW-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223061568 KCPKVQGFPRTRBS-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC(C)c1ccccc1OCCNS(=O)(=O)c1cc(Cl)ccc1Cl 223768848 IFQOZRGKRQRRLN-UHFFFAOYSA-N 388.316 4.474 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224307303 UATGNWYSKVKVDX-IBGZPJMESA-N 398.522 4.175 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(C)(C)CC(C)(C)C)cc1 225110235 QWTRGMGEPDQOQO-RGEXLXHISA-N 398.503 4.390 0 40 GIAB Cc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@@]3(O)CCCC[C@H]3C2)c1C 247967174 RCHIUCZXGJVPHX-JTSKRJEESA-N 380.492 4.046 0 40 GIAB CCc1c(C(=O)N2CC[C@H](Oc3ccccc3)[C@@](C)(O)C2)[nH]c2ccc(C)cc12 257211877 CAXAZGQHIUFTPW-URXFXBBRSA-N 392.499 4.083 0 40 GIAB Cc1ncsc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@H]2Cc1ccccc1 257243181 IFUFFGLHZOHZMH-BPDSMXLESA-N 395.572 4.198 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408686588 SAZACYABXLZRIW-CALCHBBNSA-N 396.874 4.073 0 40 GIAB COc1ccc(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)cc1 408719490 FIJFZTRHSRXFNI-BBITVKMKSA-N 399.446 4.242 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2ccc(OC)cc2)cc1 408840247 CUZXNGKJHBVTLG-CJLVFECKSA-N 399.450 4.323 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)cc1F 515129939 UEGKICBGDSDBQN-CYGHRXIMSA-N 396.418 4.044 0 40 GIAB N=c1[nH]c(CSCC(=O)Nc2ccc(Cl)cc2Cl)nc2ccccc12 520663695 NYULXVRGPRSNHH-UHFFFAOYSA-N 393.299 4.221 0 40 GIAB Cc1cc(C(=O)N[C@H](c2ccccc2)c2ccco2)nn1-c1cccc(F)c1 540888686 KCCYIDHQCFEMEP-OAQYLSRUSA-N 375.403 4.432 0 40 GIAB Cc1oc2c(c1C(=O)N1CCC[C@H](c3cc(C(F)(F)F)n[nH]3)C1)CCCC2 585270058 BIJCSTOUKGIIBR-LBPRGKRZSA-N 381.398 4.229 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)s1 1663235801 HOLZJYKXSVKLEP-MRXNPFEDSA-N 393.917 4.080 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(c1nccs1)C3=O 2421937 IJTDGSIDBPPHGM-KRWDZBQOSA-N 392.411 4.447 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 917669 MRRHBIRPZDWXGV-UHFFFAOYSA-N 395.532 4.083 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NC1CCCCCC1 3542390 XZPDLCWRYQQZFU-UHFFFAOYSA-N 396.516 4.458 0 40 GIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(Cc2ccc(Br)cc2)C1=O 3610867 FYQCYGYQZQQEIG-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB CCCCCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc1 4071197 AECDFRHMBYASDY-HXUWFJFHSA-N 398.507 4.478 0 40 GIAB CCCCC1=NN(C(=O)c2ccccc2Br)[C@](O)(C(F)(F)F)C1 4163545 UPTKXSCCAFBZGW-CQSZACIVSA-N 393.203 4.092 0 40 GIAB C(CCSCCCCSCCCCCC1=NCCN1)CCC1=NCCN1 4778073 XKPSOZLIMCNOND-UHFFFAOYSA-N 398.686 4.357 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCCCCC2)sc2c1CCCC2 6507427 DTOSNGRQEXCVNG-AWEZNQCLSA-N 378.538 4.007 0 40 GIAB Cc1cc(NC(=O)c2cc3ccc(F)cc3nc2C)ccc1N1CCCC1=O 11760789 WFXCXCOXHCJJCS-UHFFFAOYSA-N 377.419 4.370 0 40 GIAB C[C@H](OC(=O)c1csc(-c2ccsc2)n1)C(=O)N1CCc2ccccc21 32776550 GRBOQHDECUXKKL-LBPRGKRZSA-N 384.482 4.006 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3cccc(Br)c3)cc2NC1=O 8959883 OPTIGJUUGDEUPC-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB Oc1c2c(nc3cc(C4CC4)nn13)CCN(Cc1cccc(Cl)c1Cl)C2 100724303 LYIKHXNGRQGXHC-UHFFFAOYSA-N 389.286 4.177 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc(Br)cc1 7755751 SQRJKOPRTRWIMN-UHFFFAOYSA-N 378.314 4.490 0 40 GIAB Cc1cc(C)cc(-n2nnc(C(=O)Nc3ccc(Br)cc3)c2C)c1 2698871 ULSXKIYYRMIPAA-UHFFFAOYSA-N 385.265 4.207 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCCC2)CC1 32988087 MNVPMDRLOJASEU-UHFFFAOYSA-N 390.527 4.147 0 40 GIAB Oc1ccccc1N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 2628552 MVKBLCKLFOBLKU-UHFFFAOYSA-N 388.496 4.391 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CCO)cc1 102631753 HAXRLUOOABVALE-QOCHGBHMSA-N 392.427 4.051 0 40 GIAB C[C@@H](Oc1ccccc1F)C(=O)Nc1nnc(SCc2ccccc2)s1 12062931 HRATXRFAJKWQMW-GFCCVEGCSA-N 389.477 4.376 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)c1 629568 HEVKFRSHKWTEME-UHFFFAOYSA-N 377.469 4.419 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1[C@H](C)CCC[C@H]1C 103323598 MIBIKXUYGWYOPH-OAGGEKHMSA-N 384.549 4.415 0 40 GIAB O=C1CCCc2oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3c21 844078 VISGISHMEUOIPR-UHFFFAOYSA-N 375.833 4.406 0 40 GIAB Cc1ccc(OC(=O)CCNC(=O)c2ccccc2Cl)c(Br)c1 23075101 AHVHZIKAJNFYIW-UHFFFAOYSA-N 396.668 4.136 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)o1 59200424 PTRYGMUKJYAZOM-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(C)c12 12406569 PNZOFRXJEALYJX-UHFFFAOYSA-N 387.892 4.101 0 40 GIAB COc1ccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c(OC)c1 23495544 LNWPSHANRKPKRU-UHFFFAOYSA-N 375.490 4.004 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1cccc2ccccc12 43544857 AXBUQSLJICURLA-DNVCBOLYSA-N 378.497 4.383 0 40 GIAB CCN(CC)CCNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 22074942 SPZMHZKARUGTRI-UHFFFAOYSA-N 394.918 4.498 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)c1cc2cc(Cl)ccc2nc1C 10088509 RYONWBRPGJLBLU-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB Nc1nc(CN[C@@H](c2ccccc2)c2cccs2)nc(Nc2ccccc2)n1 12512798 WBNJIKGFRBZHBO-IBGZPJMESA-N 388.500 4.138 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(C)ccc3c2C)N2CCOCC2)cc1 28287807 RHRYGIGTWUDZDC-OAQYLSRUSA-N 392.499 4.161 0 40 GIAB O=C1/C(=C\c2ccc(F)cc2)S(=O)(=O)[C@@H](c2ccccc2)N1c1ccccc1 16478442 WJANRQIXOYFUAJ-QDUHJBTASA-N 393.439 4.327 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCCC1)c1cncc(Br)c1 12609393 CLUDIAPUZMRIHO-UHFFFAOYSA-N 380.673 4.350 0 40 GIAB CCCSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1 12630265 YSEQRQHNNIKJEO-UHFFFAOYSA-N 378.475 4.139 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1 409094718 FNJYOEPHRMDCGP-UHFFFAOYSA-N 396.516 4.485 0 40 GIAB COc1ccc(CN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)C2CC2)cc1 8164981 XRZVTKWMTXQIIK-UHFFFAOYSA-N 389.499 4.231 0 40 GIAB C[C@H](C(=O)NCc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 12994598 UISDUBYUBJBRII-MRXNPFEDSA-N 379.529 4.181 0 40 GIAB COC(=O)c1ccc(NC(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)cc1 12995009 MMROFVRZPUSNOQ-OAQYLSRUSA-N 396.487 4.038 0 40 GIAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 13040005 UHBVCLWZDQOSQU-NRFANRHFSA-N 379.485 4.290 0 40 GIAB Cc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F 8416339 IVHDDISXNSZSME-GWCFXTLKSA-N 394.426 4.035 0 40 GIAB COc1ccccc1OCCNC(=O)c1ccc(OCc2ccccc2)cc1 8311948 YRSSUYSDMKAURZ-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)c1 4285918 VJDHXHDDNHWGGF-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB COCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 6126583 DOBPNZVFLDWTOR-UHFFFAOYSA-N 385.261 4.041 0 40 GIAB O=C(CSc1nc(Cc2ccc(Cl)cc2)n[nH]1)c1cc(F)ccc1F 6604907 GNFLBAVGNCRTSC-UHFFFAOYSA-N 379.819 4.302 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(C)cc2)cc1 4816450 HBJQRGXSSAXCFP-UHFFFAOYSA-N 383.455 4.258 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1 6881119 SPRKGAWUJMOVPK-UHFFFAOYSA-N 393.443 4.124 0 40 GIAB c1csc(CN2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306133999 NBKZYTRYLIXLLK-GOSISDBHSA-N 375.501 4.232 0 40 GIAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(OC)c1OC 7112630 WQABHANQJSIQQL-NRFANRHFSA-N 394.427 4.072 0 40 GIAB Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1 8691132 APCJDGOUFDLJBC-UHFFFAOYSA-N 389.484 4.366 0 40 GIAB C[C@@H]1CCc2sc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)cc2C1 15998786 IORFIKFKNRWSBF-SNVBAGLBSA-N 385.457 4.122 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1cccc(F)c1 18235957 ANIDRRCHLJUPDK-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1 9190263 HJMNKJFKSXTWDA-UHFFFAOYSA-N 388.895 4.318 0 40 GIAB CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(Br)cc1C 409182489 LTPSGTRRZFXXDH-UHFFFAOYSA-N 393.306 4.447 0 40 GIAB Cc1ccc(NC(=O)C(=O)N2CCC[C@H]2c2ccsc2)cc1C(F)(F)F 84177619 YAGKGSYXLPLFAA-HNNXBMFYSA-N 382.407 4.378 0 40 GIAB COc1ccc(CNC[C@](C)(O)C(c2ccccc2)c2ccccc2)c(OC)c1 72289926 JQNWRPDOEUIWQP-VWLOTQADSA-N 391.511 4.377 0 40 GIAB C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cc1 97002644 FKTLIKQILXSYGC-YVEFUNNKSA-N 393.468 4.363 0 40 GIAB O=C(Cn1ccc(NC(=O)c2ccccc2)n1)Nc1ccc(-c2ccccc2)cc1 72311124 OOANHACPEDSSTP-UHFFFAOYSA-N 396.450 4.441 0 40 GIAB CC(=O)c1c(C)nsc1NC(=O)/C=C/c1cc(Br)ccc1F 72312137 OQKOPZGVHNDEON-ZZXKWVIFSA-N 383.242 4.208 0 40 GIAB COc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 408622417 PGDUOJKOCMOQRS-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1cccc(C(F)(F)F)c1 25457033 WWAOXJQZMCUCAT-AWEZNQCLSA-N 390.405 4.319 0 40 GIAB COc1cc(/C=C\C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1 409416262 UOJHEFBVRRVUCJ-DAXSKMNVSA-N 396.668 4.189 0 40 GIAB C[C@@H]1CC(=O)c2cc(-c3ccc(Br)cc3)n(CCC(=O)O)c2C1 504018541 RLTPOPHVZWHDSE-NSHDSACASA-N 376.250 4.157 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)cc1 35361730 HIXCOBNUFVJSMU-DURYTUKUSA-N 381.472 4.396 0 40 GIAB CCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(C)cc3)nc21 36614292 XEAYEALSDGMULA-UHFFFAOYSA-N 383.473 4.016 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(-n2ccnc2C)cc1 38771895 JISJNWQUWPZCHL-OAQYLSRUSA-N 377.488 4.271 0 40 GIAB CN1CCCC[C@H](C2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1=O 72372039 YNIRSMVPKFBYSR-JOCHJYFZSA-N 390.527 4.464 0 40 GIAB Cc1ccc(OCCOC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1 32957570 BXXRKSPXWMEGRW-BUHFOSPRSA-N 376.456 4.433 0 40 GIAB Cc1cc(Br)c(F)c(C(=O)Nc2nc(C)n(-c3ccccc3)n2)c1 1544044503 DQJKHGVVJMDAOP-UHFFFAOYSA-N 389.228 4.038 0 40 GIAB CC(=O)Nc1ccc(F)c(NC(=O)/C=C/c2ccc(Br)cc2)c1 32754265 JFZGQGPIEWDOPB-RUDMXATFSA-N 377.213 4.199 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1c(F)cccc1NCCN1CCCCC1 66089365 YOOKYPLWKCGGNI-UHFFFAOYSA-N 389.902 4.307 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3nccnc3Oc3ccccc3F)CC2)cn1 72362691 QSINHFRSEJLZFE-UHFFFAOYSA-N 392.434 4.131 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 216390378 VCEFWDUQWPSURD-HXUWFJFHSA-N 384.451 4.248 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCN(c2ccc(-n3cccc3)cc2Cl)CC1 226246192 MZMYJJYUXGQYHK-DHZHZOJOSA-N 391.902 4.493 0 40 GIAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223061516 VEGQGUWITPAZKJ-QHCPKHFHSA-N 394.559 4.445 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCC1(c2ccccc2)CCOCC1 225444384 LURCNCGBOAVGPC-LJQANCHMSA-N 389.495 4.472 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1 225636042 UDJAVDJVRSJICG-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCC(C)C)c1ccccc1 223479110 ZWCVCZDZSALYPI-QFIPXVFZSA-N 384.495 4.468 0 40 GIAB C[C@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccc(Br)o1 226254078 JVQRXIDHJYIHTP-NSHDSACASA-N 378.270 4.255 0 40 GIAB Cc1cc(N)c(N2CCOCC2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 226264134 MKLLIPUVTGKIRQ-UHFFFAOYSA-N 387.483 4.333 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(-n2ccnc2C)cc1 44949609 QEHOARXMAKNOHZ-OAQYLSRUSA-N 377.488 4.271 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N(CCc1cccs1)Cc1cccnc1 77183896 WGCCGPWYIGQHBB-UHFFFAOYSA-N 381.457 4.149 0 40 GIAB Cc1cccc(CS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 222636804 GZVBHMGSBDKHAP-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB Cc1nn(C)c(C)c1[C@@H]1SCC(O)=Nc2ncn(-c3ccc(Cl)cc3)c21 95474135 PLIQNILXYSALEU-KRWDZBQOSA-N 387.896 4.300 0 40 GIAB c1csc(CN2Cc3ccccc3C3(CCN(c4cnccn4)CC3)C2)c1 96242542 MXWYBKBGRBFLCC-UHFFFAOYSA-N 376.529 4.092 0 40 GIAB O=C(N[C@H](Cc1ccc(Cl)cc1)c1ccccn1)N1CCOC2(CCCC2)C1 535777388 DSFBGZQATXOFKT-HXUWFJFHSA-N 399.922 4.373 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)cn1 257305333 SPLSHPMIGBGVOA-SFHVURJKSA-N 397.862 4.300 0 40 GIAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)cc4)OCC[C@@]31C2 257328254 XEVXDZPCOGOSNS-KAQSZFGASA-N 382.548 4.305 0 40 GIAB COC(=O)[C@@H]1CN(C(=O)c2ccc(CCC(F)(F)F)cc2)Cc2ccccc21 600755954 LPLQTCPOJGKSDJ-GOSISDBHSA-N 391.389 4.094 0 40 GIAB Cc1cc(C(=O)N2CCc3ccc(Cl)cc3[C@@H](C)C2)nc(C(F)(F)F)n1 650525218 LXGTUMPRRJYFLM-JTQLQIEISA-N 383.801 4.259 0 40 GIAB CC1CCC(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)CC1 90610146 RFHRGSXMZNAZAY-UHFFFAOYSA-N 380.517 4.412 0 40 GIAB CN(C)C(=O)c1ccccc1NC(=O)c1csc(-c2cccc(Cl)c2)n1 56892356 NOXSXYZUQJQLEH-UHFFFAOYSA-N 385.876 4.418 0 40 GIAB FC(F)(F)[C@H]1CCC[C@@H](NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1 69676541 MAQOTROJARLKKO-LSDHHAIUSA-N 381.398 4.059 0 40 GIAB CCOc1cc([C@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccccc1 5001213 YCVRVNXDMUJHOY-QHCPKHFHSA-N 375.424 4.485 0 40 GIAB O=S(=O)(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccccc1 5595399 PZRJDUWHQNHCDA-UHFFFAOYSA-N 385.832 4.344 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CNC(=O)c3ccccc3Cl)n2)s1 11514912 DODKULSXZJMVRN-UHFFFAOYSA-N 391.905 4.202 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)c2nc(-c3cccnc3)no2)c2cccc(Cl)c2n1 12202416 SKEVHZCUJYUEQC-LBPRGKRZSA-N 393.834 4.133 0 40 GIAB CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 12877715 ZBTHCPTXULCUSX-UHFFFAOYSA-N 393.578 4.150 0 40 GIAB Cc1cccn2c(=O)cc(COc3ccc(NC(=O)C4CCCCC4)cc3)nc12 15865421 VZKNTZZRPBMNPN-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB O=C(CCCn1ccnc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 19293318 GYIQAJHWCLCXRZ-UHFFFAOYSA-N 394.422 4.368 0 40 GIAB NC(=O)c1cc(Cl)c(OCc2cccc(Br)c2)c(Cl)c1 226326310 CQBCUNATEWAKGO-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1cc(-c2ccc(C(=O)O)o2)ccc1Cl 226350915 VQFDLPCTKLTRHT-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB Nc1nccnc1C(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 11811422 SWBQVXOGRPBUKU-UHFFFAOYSA-N 389.440 4.227 0 40 GIAB CCN(C(=O)OC(C)(C)C)[C@@H]1CCO[C@H](c2ccnc(-c3ccc(=N)[nH]c3)c2)C1 2037846684 VNRVWVSELRTZIE-MJGOQNOKSA-N 398.507 4.033 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 4518031 IHQREZCMEPOKMT-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB O=C(Nc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1Cl)c1ccccc1 13369959 FVUYXMKSDYBOLV-HZPDHXFCSA-N 380.831 4.048 0 40 GIAB Cc1ccsc1CN1CCC(Nc2cccc(F)c2)(C(=O)NC(C)C)CC1 2055745582 LUSKSKUWQJKYMA-UHFFFAOYSA-N 389.540 4.167 0 40 GIAB O=C(c1cc(-c2cccnc2)on1)N1CCS[C@@H](c2ccccc2F)CC1 219123275 UKTGLQTUSFMEMJ-LJQANCHMSA-N 383.448 4.196 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 49511104 VTWXJDMJWHCXBO-CSKARUKUSA-N 380.875 4.287 0 40 GIAB Cc1ccccc1OCC(=O)N[C@H]1CCC[C@H](OC(=O)Nc2ccccc2)C1 77200144 WTCRFGMKCXZGLW-OALUTQOASA-N 382.460 4.050 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1 666589 GSZXRNFIOIFJNB-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c2n1 815301 ZZHRALNLSGXKSE-UHFFFAOYSA-N 385.201 4.212 0 40 GIAB CCOC(=O)c1c(C)n(CCc2ccc(OC)c(OC)c2)c2ccc(O)cc12 835757 HYUIMLGKXVYTEQ-UHFFFAOYSA-N 383.444 4.092 0 40 GIAB CN(C)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1 1332703 JCEPKRHNPFTLBJ-UHFFFAOYSA-N 378.501 4.304 0 40 GIAB COc1ccc(C(=O)N(C)CCSc2ccc(Br)cc2)cc1 1403329 OFQSKSMOBRXLMJ-UHFFFAOYSA-N 380.307 4.322 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Cl)cc4)ccc1c23 1448651 KBUXXCJEGRGPRI-UHFFFAOYSA-N 386.860 4.274 0 40 GIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCCC(C)(C)C1 2362730 SQJJBRHLZKUZGC-UHFFFAOYSA-N 391.899 4.059 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)CC2CCCCC2)C[S@@](=O)C3)c(C)c1 2724839 AKLYWFXQLKWKOC-MHZLTWQESA-N 385.533 4.160 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 2726134 UXSGVKXBYFPYIY-HSZRJFAPSA-N 398.462 4.095 0 40 GIAB COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cn1 3235520 SYVFJHDLHCWJGC-UHFFFAOYSA-N 395.893 4.085 0 40 GIAB Cc1c(OCC(=O)Nc2ccccc2Cl)ccc2c3c(c(=O)oc12)CCC3 3245564 YZWZFUNQBPCSBI-UHFFFAOYSA-N 383.831 4.261 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1ccc(N2CCCCC2)cc1 3379167 QTYZDHLPIZMCRS-UHFFFAOYSA-N 390.842 4.265 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1F 3385820 FBDMYBLDVSPSSO-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(OCc2ccccc2)cc1 3410867 UZZKDUDIDKNAIU-QFIPXVFZSA-N 390.483 4.426 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)ns1 4167273 OORHARGSUYFHMZ-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB CNC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc2c1CCCC2 4326441 NVDJDXJWSOXJOE-UHFFFAOYSA-N 394.496 4.401 0 40 GIAB Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccccc3)nc2C)c1C 4392596 LBJHAEJEHLKFGU-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(C)cc3)n3ccccc23)cc1 4585231 ANUVCPMGEBGEFE-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(Cl)cc1 4675410 UJYLWFWUMWARNJ-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB O=C1N/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccccc1 4690502 POUOFHGAOVZOID-RCCKNPSSSA-N 384.435 4.359 0 40 GIAB CC(C)(C)C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 5107085 WXDPIKTYWWFFLE-UHFFFAOYSA-N 380.400 4.398 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCc3cccc(F)c3)ccc12 5451479 IUZUOGRSJXPPCZ-OAHLLOKOSA-N 397.446 4.011 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2Cl)CC1 5644266 WRSATAIUXQXMET-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(F)c(F)c1 5829860 URFHBTTXSKTIOU-UHFFFAOYSA-N 376.584 4.398 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(F)ccc1F 6552230 UXVZJRSXMUBKDT-UHFFFAOYSA-N 395.361 4.384 0 40 GIAB Cc1cc(OCCOc2cccc(/C=C3/SC(=N)NC3=O)c2)ccc1Cl 6768629 DFRCOGUUCJPOJV-GZTJUZNOSA-N 388.876 4.245 0 40 GIAB Cc1ccc(-c2noc(-c3nnn(-c4ccccc4Br)c3C)n2)cc1 7006583 QPOYEUKDWFRJJG-UHFFFAOYSA-N 396.248 4.364 0 40 GIAB O=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1Oc1ccccc1 7507283 WJZHIHXWZMSDDN-UHFFFAOYSA-N 386.860 4.497 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3cccc4ccccc34)n2)c1 7759277 CDNFZKZRCBLLHT-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)s1 7820618 HIONYWRGGNIVRE-ZDUSSCGKSA-N 377.437 4.037 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 7918874 IMLGSZHCLXRGCA-GOSISDBHSA-N 397.521 4.371 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)Oc3ccccc3-c3ccccc3)CC2=O)cc1 7928996 IYWAARBDOQKHMT-SFHVURJKSA-N 387.435 4.321 0 40 GIAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc2c1OCO2 8111440 CDTXEZVYQBYSBG-OVCLIPMQSA-N 389.816 4.318 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)C1CCCCC1 8230488 DLYGNKGSEGOKFQ-OAHLLOKOSA-N 384.549 4.416 0 40 GIAB COc1ccc(Cl)cc1CNn1c(-c2ccccc2OC)n[nH]c1=S 8496569 GRBVLPVGYHKNEU-UHFFFAOYSA-N 376.869 4.022 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 8840863 XJVFKGCQSMERNL-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1cc(C(=O)COc2cccc3c2CCC[C@@H]3O)c(C)n1Cc1ccco1 8981475 KAGBAWAGVKRJFF-NRFANRHFSA-N 379.456 4.378 0 40 GIAB C[C@H](NC(=O)CSc1nc(-c2ccccc2F)n[nH]1)c1ccccc1Cl 9051827 CKZKIXJAGKLRKV-NSHDSACASA-N 390.871 4.234 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N=c3[nH]c4ccccc4[nH]3)cccc2c1=O 9059697 IMIHTMTZQHVLAI-UHFFFAOYSA-N 395.418 4.319 0 40 GIAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)COc3ccccc3)ccc1O2 9135334 YBBBPRJPGHDPRD-UHFFFAOYSA-N 388.423 4.395 0 40 GIAB COc1ccc(C(=O)c2oc3ccc(NC(=O)C4CC4)cc3c2C)cc1OC 9419553 GJRMEZOUGYOTBH-UHFFFAOYSA-N 379.412 4.338 0 40 GIAB biogenic O=S(=O)(N[C@H]1CCc2ccccc21)c1ccc(Cl)cc1C(F)(F)F 10752672 PSVBOVJEHPMTDY-AWEZNQCLSA-N 375.799 4.325 0 40 GIAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2)c2ccccn2)cc1 11916670 OCONGYFTUJXKPD-UHFFFAOYSA-N 382.847 4.356 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)c(C)c1 12777158 YPGXKMWOTMPSIW-UHFFFAOYSA-N 376.504 4.355 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2sc(-c3ccc(F)cc3)nc2C)cc1 12857809 YGCGZVCUOKJWSC-UHFFFAOYSA-N 397.475 4.277 0 40 GIAB Cc1cc(C)n2ncc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2n1 12886665 RWFYMDNBGKKPLT-UHFFFAOYSA-N 384.483 4.231 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(OC[C@H]2CCCO2)cc1 12903466 VVJCNZOXMGNJKS-QGZVFWFLSA-N 381.350 4.395 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3cccc(O)c3)s2)cc1 12908007 BFNBENVTFFZMCV-YBEGLDIGSA-N 385.876 4.219 0 40 GIAB Cc1cc(NC(=O)c2ccc(F)cc2Br)n(Cc2ccccc2)n1 12926698 ZYRMNIQMJXCMNW-UHFFFAOYSA-N 388.240 4.394 0 40 GIAB CN(CCC(=O)Nc1c(Cl)cccc1Cl)CC(=O)Nc1cccc(F)c1 12981765 RZFPDFNPYQUAFK-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB FC(F)(F)[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)C1 14182884 PSBILLVRZQBTEM-CYBMUJFWSA-N 383.443 4.043 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccccc1 14239674 LGDSFRVXLYBRCO-HNNXBMFYSA-N 376.551 4.204 0 40 GIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N(C)C)cc1 14426657 ZRJVQTOBEUPHFZ-NYYWCZLTSA-N 375.266 4.176 0 40 GIAB CC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)cc1 16321391 GXWCVIQZASXFFR-UHFFFAOYSA-N 382.641 4.418 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(C)c(C)c2)o1 17053239 HDYWPHCDUJWJFF-UHFFFAOYSA-N 396.468 4.476 0 40 GIAB COc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)C[C@H](C)C3)cc1 20796923 FSFDCFULAHJEHO-CQSZACIVSA-N 377.444 4.398 0 40 GIAB Cc1ccc([C@](O)(CCNc2ncnc3sc(C)c(C)c23)C(F)(F)F)o1 22406348 HVRANWVSLKVEBV-MRXNPFEDSA-N 385.411 4.462 0 40 GIAB CCOc1ccc(N2C[C@@](O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)cc1 22408692 GCWMUIQATJSMAJ-JOCHJYFZSA-N 385.915 4.389 0 40 GIAB Cc1cc(C(=O)COc2ccc(Br)cc2Br)c(C)[nH]1 22414618 ZYEWHSPUVYJZJP-UHFFFAOYSA-N 387.071 4.418 0 40 GIAB Cc1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1Cl 23138028 ONNZKFJOTUWJRI-UHFFFAOYSA-N 399.903 4.205 0 40 GIAB Fc1ccccc1-c1ccc(CNCc2ccc(CN3CCOCC3)cc2)o1 23845119 UDWINDWZYMUKEI-UHFFFAOYSA-N 380.463 4.208 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)CC)cc1OCC 27384008 AUPMDEHZRVSKJC-OAHLLOKOSA-N 384.476 4.265 0 40 GIAB Cc1ccc(C)c(C(=O)Cn2nc(N)n(Nc3ccc(Cl)cc3)c2=S)c1 28527660 SXWMCRMTXMLLIJ-UHFFFAOYSA-N 387.896 4.025 0 40 GIAB CCc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1 30955170 ZPGXQCHBFTUGHH-UHFFFAOYSA-N 390.487 4.150 0 40 GIAB CCOC(=O)c1sc(-c2ccc3c(c2)OCO3)cc1NC(=O)c1ccco1 32842544 MHMNHAYMHSXCLB-UHFFFAOYSA-N 385.397 4.166 0 40 GIAB C[C@@H](CCN1CCN(c2ccccc2)CC1)NC(=O)/C=C/c1ccc(Cl)cc1 32915994 VERGMTJWBGSBGA-DLENHJPASA-N 397.950 4.070 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1nc(-c2ccccc2)[nH]c1C 32932585 YCPWCRBGPXOHSI-UHFFFAOYSA-N 391.431 4.081 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 35290372 ZAFZQHJLNJRFKO-IHWFROFDSA-N 399.441 4.312 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2cccc(F)c2)c1 35311119 CCMWHUCOGUKBCH-SEJPIABJSA-N 395.478 4.482 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36066090 NVFLBRRDKKIXGB-XMZIXOGTSA-N 392.475 4.150 0 40 GIAB COCc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)cnc2c1-c1ccccc1 38829701 DRFXMCDBPQKQHE-UHFFFAOYSA-N 390.418 4.243 0 40 GIAB CC(C)[C@H](NC(=O)N1CCC[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 43882895 IHDXKXTTXCSXLG-NQIIRXRSSA-N 381.476 4.097 0 40 GIAB Cc1ccc(CN2CCC(C(=O)N[C@@H](C)COc3ccccc3C)CC2)cc1 44852552 VFYGIDVAYRCHKU-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C)cc1C 46418187 IPCXYMBITOMDCH-GOSISDBHSA-N 386.879 4.209 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)c2ccc(F)cc2Br)C1 47038840 ZPLDQKVJUNEGDE-ZIAGYGMSSA-N 385.321 4.076 0 40 GIAB O=C(c1cnc(OCC(F)(F)F)c(Cl)c1)N1CCC[C@@H]1c1ccncc1 48196235 XZSICDWAASQMCR-CQSZACIVSA-N 385.773 4.048 0 40 GIAB COCCn1cc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)c2ccccc21 57429472 INFXGDPOPZPDBS-GOSISDBHSA-N 384.476 4.394 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 58023111 DRVHCUHCUMQSLH-HTAPYJJXSA-N 385.467 4.246 0 40 GIAB COc1ccnc(COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 58244943 OSFJTNXFTRDNPM-UHFFFAOYSA-N 376.623 4.173 0 40 GIAB CNc1snc(C)c1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2 63586707 LYUUOKAZBLTAQQ-ZDUSSCGKSA-N 384.530 4.475 0 40 GIAB CC(C)(C)OC(=O)NC[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 63859408 JQXIXVPVEQBDDW-LLVKDONJSA-N 393.837 4.495 0 40 GIAB COC(=O)c1cc(OCc2c(F)cccc2Cl)c2cc(OC)ccc2n1 65033240 PHWJGRCPPGYOJJ-UHFFFAOYSA-N 375.783 4.402 0 40 GIAB O=C(NCc1nc(-c2ccccc2)cs1)Nc1ccc2oc(=O)ccc2c1 65804497 MQOUWIWPZFHYIK-UHFFFAOYSA-N 377.425 4.238 0 40 GIAB Cc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 72328655 XEAMVLHUBPQNAD-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN(C(=O)c4cnn(C)c4)C3)c2)c1 72354154 DCXNUZNRYDYKCL-OAQYLSRUSA-N 388.515 4.043 0 40 GIAB O=C(NC[C@@H]1CSCCS1)Nc1ccc(N2CCCCC2)c(Cl)c1 79059487 IZABSPMPHMMNFY-CQSZACIVSA-N 385.986 4.300 0 40 GIAB Cc1nc(C(C)C)sc1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 95377617 LJNJGQHFIQVYLI-ZDUSSCGKSA-N 379.476 4.109 0 40 GIAB Cc1sc(NC(=O)c2cccc3c2oc(=O)n3C)nc1-c1ccc(Cl)cc1 95975510 LPIFMRZBVPGISQ-UHFFFAOYSA-N 399.859 4.469 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCCn1ccc(-c2cccs2)n1 96103850 ODLXVZVYBRMLSQ-UHFFFAOYSA-N 396.299 4.114 0 40 GIAB COc1ccc(C2(CNC(=O)c3sc(C)nc3C(C)C)CCOCC2)cc1 96222836 ZELQGFGHRJUIEL-UHFFFAOYSA-N 388.533 4.062 0 40 GIAB biogenic O=C(O)c1ccc(N/C=C\c2nnnn2-c2ccc3ccccc3c2)cc1Cl 100661849 VYVZSCFQCGEUQN-KTKRTIGZSA-N 391.818 4.250 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1C 165720096 MSFGXIVVSAOJNF-IDPBPBMLSA-N 388.467 4.091 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCCc1ccc(OC)c(OC)c1 219320797 PCBYMGAJSDJJOS-KRWDZBQOSA-N 391.895 4.264 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1 219328419 NJCHRSRSGJWUCV-ROUUACIJSA-N 375.440 4.268 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219617280 QPCQEVVGZNRTSV-AWEZNQCLSA-N 391.880 4.268 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)c(C)c1 222718690 NNPAKBBWRFPFGN-INIZCTEOSA-N 398.322 4.196 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 222775253 CCHGVDUGAHCZSM-WOJBJXKFSA-N 380.517 4.134 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)cc1 223004909 HGJCAGNRSYSJDM-QFIPXVFZSA-N 380.532 4.043 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1ccccn1 223521950 PFGQQNYHHPUMCR-DLBZAZTESA-N 386.933 4.364 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223531503 QIFBTYCORRGMCW-IBGZPJMESA-N 394.559 4.470 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1C 223531951 KHYKNTUAADAXCD-RTWAWAEBSA-N 391.544 4.088 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223591083 JFRRKBFBKZKKQW-LJQANCHMSA-N 396.531 4.051 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 224585778 FZLGWNVIPBUNFZ-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225132736 KHDJDDRZGNSYMR-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cc2cccc(Br)c2)cc1Cl 225618840 ZKXHCYLRYSFRIE-UHFFFAOYSA-N 396.668 4.460 0 40 GIAB COc1ccc2nc(CN3CC[C@@H](c4nc(-c5ccccc5)no4)C3)ccc2c1 257217255 CYFKEIMREGELDZ-GOSISDBHSA-N 386.455 4.283 0 40 GIAB Cc1nc(C)c(CC(=O)N2C[C@H]3[C@@H](Oc4ccccc4Cl)CC[C@H]3C2)s1 257256866 KNFVBFCIVAFLKN-UXLLHSPISA-N 390.936 4.272 0 40 GIAB O=C(C1CCCCC1)N1CCO[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257258298 KTGAEPISUMYFIE-LJQANCHMSA-N 388.895 4.399 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)CC)CC1 257286483 PLTJGWQULUGEPR-UHFFFAOYSA-N 396.506 4.190 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3C(=O)C[C@H]2C1 257348716 ICLVBZVECAGRBZ-FXNHEEFASA-N 390.520 4.072 0 40 GIAB c1ccc(CN2CCC[C@H](c3nc4ccc(-c5cccs5)cn4n3)C2)nc1 306130422 JFXZGMIMXTTYIU-KRWDZBQOSA-N 375.501 4.232 0 40 GIAB COc1ccc(-c2cnc3n2C[C@H]2CN(Cc4ccc(F)cc4)C[C@@H]2C3)cc1 306136527 PVZCCAZHIHVDPR-RBUKOAKNSA-N 377.463 4.002 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408547434 JLCYJFQTDMZLLK-CQSZACIVSA-N 394.924 4.004 0 40 GIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1 408614590 DYZBHPHLZQNBHV-UHFFFAOYSA-N 392.430 4.407 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(F)cc1 408619078 FXWPQBFCCQWKFL-UHFFFAOYSA-N 397.269 4.032 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1 408626909 JIQQIESYDDONCG-UHFFFAOYSA-N 385.514 4.357 0 40 GIAB CC(C)Oc1ccc(N2C[C@H](C(=O)NCc3ccc(C(C)C)cc3)CC2=O)cc1 408706927 FEVWOANHMRLNSJ-HXUWFJFHSA-N 394.515 4.267 0 40 GIAB CCCCCCC1=NN(C(=O)COc2ccc(F)cc2)[C@](O)(C(F)(F)F)C1 409352417 ZWOJHQPSDPQJHX-QGZVFWFLSA-N 390.377 4.014 0 40 GIAB Cc1ccc2cccc(C(=O)N[C@@H]3CCCN(c4ccccc4Cl)C3=O)c2n1 524642195 OMXPNBSYDHJUJW-GOSISDBHSA-N 393.874 4.122 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@]3(CCCN3c3ncc4ccccc4n3)CC2)o1 585100436 KNPCVQUOGZLFMT-HSZRJFAPSA-N 390.487 4.197 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 585183197 MDYDJKGNWLHPBW-SFHVURJKSA-N 394.446 4.482 0 40 GIAB CCC[C@@H](NC(=O)c1ccccc1)c1noc([C@@]2(C)COc3ccccc3O2)n1 624540654 OGOHTAANRCTHOM-OPAMFIHVSA-N 393.443 4.027 0 40 GIAB Cc1nc(CN2CC(=O)N(C)c3ccccc3C2)oc1-c1ccc(Cl)cc1 1654267573 MFABIVPZKXNDEN-UHFFFAOYSA-N 381.863 4.282 0 40 GIAB COc1cc(CNC(=O)C(c2ccccc2)c2ccccc2)cc(OC)c1OC 626293 GRWLGARCFDGVNS-UHFFFAOYSA-N 391.467 4.161 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 905357 RVSGYRIRSLBXCB-UHFFFAOYSA-N 394.456 4.219 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@H]1CCCO1 2242521 CGIGMQZBIVNADD-BEFAXECRSA-N 395.842 4.171 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1cccc(I)c1 2580298 QAAFROJXIUATIC-UHFFFAOYSA-N 388.245 4.378 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1ccc(F)c(F)c1F 2642359 AQGJSZFLDGUDOG-UHFFFAOYSA-N 399.368 4.495 0 40 GIAB C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1 3117753 KBCZXUUQDKTPGE-LPHOPBHVSA-N 384.476 4.124 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1 3304286 RHBAEDDDCMNKFE-UHFFFAOYSA-N 387.741 4.343 0 40 GIAB COc1ccc2c(CC(=O)Nc3cc(Cl)c(OC)cc3OC)coc2c1 3328082 TVBWZWYDMPTJQP-UHFFFAOYSA-N 375.808 4.293 0 40 GIAB CCOC(=O)c1c(NC(=O)CSc2ccccc2)sc(C(C)=O)c1C 3383233 SNYBGJTWDZEAHC-UHFFFAOYSA-N 377.487 4.167 0 40 GIAB C[C@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCc2ccccc21 3390697 SRUFXNTZQQCKOX-INIZCTEOSA-N 376.456 4.012 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1OC 3570997 MUDLDOUVLOHZIZ-LBPRGKRZSA-N 397.302 4.470 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1ccccc1Br 4000011 SWTWCALEHNPGHR-YVNCXZRQSA-N 383.289 4.086 0 40 GIAB biogenic COc1ccc(Cn2nc(C)n(-c3ccc(Oc4ccccc4)cc3)c2=O)cc1 4088901 NVCDKUZBTUAFOZ-UHFFFAOYSA-N 387.439 4.192 0 40 GIAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccccc1 4302144 FUOOFZYISRPLNL-OYDLWJJNSA-N 394.515 4.002 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)o2)cc1 4470288 XLGMIXCKJDITKU-JTQLQIEISA-N 376.384 4.387 0 40 GIAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)C(C)C)n2)cc1 4704921 CRRVIEIATCCJDH-UHFFFAOYSA-N 377.492 4.415 0 40 GIAB COc1ccccc1C(=O)N1CCN(C2CCC(c3ccccc3)CC2)CC1 4740874 KTUDFWVRHCCUET-UHFFFAOYSA-N 378.516 4.179 0 40 GIAB NC(=O)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 4852026 NOBMOSZHMCQZED-UHFFFAOYSA-N 384.391 4.408 0 40 GIAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C 5017231 GMZOIARIUQJDHJ-UHFFFAOYSA-N 384.505 4.259 0 40 GIAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccccc1Cl 5060275 YZNLJRRIZYZRCQ-UHFFFAOYSA-N 398.871 4.154 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1 5308949 LCAAOWCTCZBDNC-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB COc1ccc2c(C)cc(SCC(=O)N3CCc4ccccc4C3)nc2c1 5687591 DEMRUGGNPFPQGK-UHFFFAOYSA-N 378.497 4.229 0 40 GIAB Cc1cccc(N2CCN(C(=O)COc3cccc(C(F)(F)F)c3)CC2)c1C 6253051 ZFHWQQLMMLCMIN-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)c1cccs1 6283412 PZQXPHJSJWZJGO-UHFFFAOYSA-N 383.812 4.421 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(C)C 7056200 VYRTUGVAQZIPMP-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB COC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 7725008 UEPKQZKYJJCITE-UHFFFAOYSA-N 390.391 4.325 0 40 GIAB C[C@@H](NC(=O)c1cccnc1Sc1ccccc1)c1ccc2c(c1)OCCO2 8232995 NCCLOHHYMVZMQY-OAHLLOKOSA-N 392.480 4.495 0 40 GIAB C[C@H](NC(=O)CNC(=O)Cc1cccc2ccccc12)c1cc2ccccc2o1 8239074 CMHVTAJNKGQGEX-INIZCTEOSA-N 386.451 4.122 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)c1 8289307 LTNSKGWXOQTSNQ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)no1 8343371 SNTIDCSJLMSITL-IBGZPJMESA-N 388.471 4.092 0 40 GIAB Cc1ccc(C)c(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c1 8369958 KEJIFWVKWSPESD-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN(C)Cc2ccc(Cl)cc2Cl)c1 9053533 AHJDLKZTXRWZFL-UHFFFAOYSA-N 380.275 4.022 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21 9164907 DQEOPRASDPJXOT-UHFFFAOYSA-N 384.451 4.169 0 40 GIAB C[C@@H](NC(=O)CSc1nnc2n1CCCCC2)c1cccc2ccccc12 9782575 SXOLRZYKKJLWST-OAHLLOKOSA-N 380.517 4.127 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)N2CCN(c3nccs3)CC2)C(C)C)cc1 9790449 XWENDIRSBFEUPI-LJQANCHMSA-N 386.565 4.495 0 40 GIAB Cc1cc(C)c(NC(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)c(C)c1 10166785 PZVIIXNYGLJENI-UHFFFAOYSA-N 386.455 4.200 0 40 GIAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(Cn2cncn2)cc1 10390392 UAYAELCGMSDXEW-UHFFFAOYSA-N 392.846 4.170 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(Br)s2)sc2cc(F)ccc21 12180889 ZJOPPCMGJLKVHV-SAPNQHFASA-N 385.283 4.427 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1 12254842 XQRFZALNGKSMQL-AWEZNQCLSA-N 389.477 4.217 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H](c2noc(-c3ccccn3)n2)C1 12327592 WCLHDSYQYZGZMC-MRXNPFEDSA-N 396.878 4.124 0 40 GIAB O=C1c2ccccc2N[C@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 12595751 RYYNLSFIGLNLHH-YJBOKZPZSA-N 387.277 4.195 0 40 GIAB Cc1nc(C)c(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)s1 12736128 GVJMXKNFRZMGNU-UHFFFAOYSA-N 380.882 4.194 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)/C=C/c2ccc(F)c(Cl)c2)C1 12906194 HKSQLOSHDDQVHF-SOGBHIHOSA-N 386.854 4.370 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)Cc1ccc2c(c1)OCCO2 12985263 VIIHMBCUELFOBD-GFCCVEGCSA-N 395.286 4.224 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1 13041725 RUNFWJSWRTUXLH-HNNXBMFYSA-N 383.469 4.041 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 13132227 ZWZHVOSAQGISRG-JKSUJKDBSA-N 384.281 4.078 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2ccc(Br)cc2)c1 13140954 ASWKNTJVVBASPJ-UHFFFAOYSA-N 379.279 4.138 0 40 GIAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 13671433 NDVWHNRJLXWVHO-UHFFFAOYSA-N 388.272 4.279 0 40 GIAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC=C(c2ccccc2)CC1 14196693 SVHWGWBRIPCZJN-UHFFFAOYSA-N 392.543 4.025 0 40 GIAB COC(=O)c1ccc(OC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 15981193 KDYFKBPRSRTNKV-UHFFFAOYSA-N 386.407 4.340 0 40 GIAB O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Oc2ccc(F)cc2)cc1 16181489 GFHWQVVPQYTBPK-UHFFFAOYSA-N 379.387 4.319 0 40 GIAB COc1ccc(CCNC(=S)Nc2ccc(Br)c(C)c2)cc1 16221443 HWHRPEUXUYLWGC-UHFFFAOYSA-N 379.323 4.295 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccccc3)cc2s1 17081563 AKJOZURREOYTSK-UHFFFAOYSA-N 398.513 4.162 0 40 GIAB Cc1c(NC(=O)c2cc3cc(Cl)ccc3o2)c(=O)n(-c2ccccc2)n1C 17303477 BPCXMMHHCFSMQL-UHFFFAOYSA-N 381.819 4.136 0 40 GIAB O=C(CNC(=O)c1ccccc1Oc1ccccc1)Nc1ccc(F)c(F)c1 17914286 FKUXSPMFEXLVAI-UHFFFAOYSA-N 382.366 4.126 0 40 GIAB O=C(N[C@H](NCc1ccco1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 19315426 JVHKIIUYXCDURT-ZDUSSCGKSA-N 382.074 4.149 0 40 GIAB O=C(N[C@@H](c1ccccn1)C1CCN(Cc2ccccc2F)CC1)C1CCC1 19348863 SQPKLXXQZKNKQK-JOCHJYFZSA-N 381.495 4.090 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)CC(C)C)C1 19446305 FTLMFDCLQBXSSX-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CCn1c2ccccc2c2cc(CN3CCC(N4CCN(C)CC4)CC3)ccc21 19889851 USPYPBVCAZWERX-UHFFFAOYSA-N 390.575 4.026 0 40 GIAB Cc1ccc(N2CCN([C@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)c(C)c1 20746002 UULGBEJRIGJKBH-QFIPXVFZSA-N 377.488 4.041 0 40 GIAB COc1c(Br)cc(Cl)cc1NCC(=O)N[C@@H]1CCCC[C@@H]1C 22812693 TVPLNGYYISIKPI-GXFFZTMASA-N 389.721 4.218 0 40 GIAB CCc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1cccc(Cl)c1 24536806 ZYXCHDRUYULCGA-UHFFFAOYSA-N 383.835 4.112 0 40 GIAB NC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1 25902592 XHZKIZYIKFPBEO-IBGZPJMESA-N 377.469 4.027 0 40 GIAB FC(F)(F)Oc1ccc(CN2CCN(Cc3nc4ccccc4o3)CC2)cc1 27773034 AQBKSJGUTPTCFE-UHFFFAOYSA-N 391.393 4.044 0 40 GIAB COc1ccc(-c2cc(C(=O)N(Cc3ccco3)Cc3ccco3)no2)cc1 28287640 GOQLLMPSOJOUAY-UHFFFAOYSA-N 378.384 4.379 0 40 GIAB CN(CC(=O)Nc1ccc(Br)cc1F)[C@H]1CCc2ccccc21 29482648 AGXYMFYPXLDCSV-KRWDZBQOSA-N 377.257 4.146 0 40 GIAB COc1ccc(Br)cc1CN[C@H](c1ccccc1)c1nccn1C 30643136 KXGLNGMYVUDAJU-GOSISDBHSA-N 386.293 4.070 0 40 GIAB C[C@](Cc1nc2ccccc2s1)(C(=O)NCC(F)(F)F)c1ccccc1 30916074 SXZVODFECKQZPJ-GOSISDBHSA-N 378.419 4.475 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)Nc4nnc(C(C)C)s4)c(C)c3cc12 31813550 NYRPEYAGBYSCMD-UHFFFAOYSA-N 397.456 4.312 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C)cc3)N(C)C)no2)cc1 32622802 TUPOIFADLHCNRH-OAQYLSRUSA-N 393.487 4.081 0 40 GIAB COc1ccc(C(=O)CCC(=O)OCc2cc(-c3ccccc3)on2)cc1OC 32745347 YYSDDIDXJHJNIL-UHFFFAOYSA-N 395.411 4.065 0 40 GIAB CC(C)(C)c1cc(NC(=O)[C@H]2COc3ccccc3O2)n(Cc2ccccc2)n1 32753652 BNSVLMCVSYPCQM-LJQANCHMSA-N 391.471 4.007 0 40 GIAB CC(=O)c1ccc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2cccs2)s1 32776877 UEFRPNFJKBEWJU-LJQANCHMSA-N 399.493 4.075 0 40 GIAB Cc1nc(CSCC(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)cs1 32828333 HNSPDYCDHDFDLR-JTQLQIEISA-N 390.452 4.461 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 32862464 VRPKKRHOMRBRKB-UHFFFAOYSA-N 391.437 4.169 0 40 GIAB CCc1ccc([C@@H](CNC(=O)c2nc(-c3ccccc3)oc2C)N(C)C)cc1 32983607 XFZZGZIEFHJSIW-HXUWFJFHSA-N 377.488 4.245 0 40 GIAB Cc1nc2ccccc2n1Cc1ccc(C(=O)NCc2c(F)cccc2F)o1 35597058 DFWQULRGUMENCL-UHFFFAOYSA-N 381.382 4.194 0 40 GIAB CCn1ccc([C@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)n1 36614262 FZBYOOWXOYNTHE-LBPRGKRZSA-N 393.422 4.045 0 40 GIAB Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4cnn(C)c4)nc32)c1 36617284 LVPQMGPPECCFKR-UHFFFAOYSA-N 399.426 4.090 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)cc1OC 40285513 BCRWNBQPWDZJCC-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB CCc1ccc(-n2cnc3nc(N4CCC(C)CC4)nc(O)c3c2=S)cc1 40385714 STVACCIODWOEFR-UHFFFAOYSA-N 381.505 4.049 0 40 GIAB CCc1cccc(C)c1NC(=O)N1CCC(C(=O)Nc2ccccc2OC)CC1 43155865 WZBWNUFYPKGNAD-UHFFFAOYSA-N 395.503 4.449 0 40 GIAB CCN(Cc1ccccc1Cl)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 59421197 BKISPEJCWVQCLJ-UHFFFAOYSA-N 395.816 4.357 0 40 GIAB O=C(NCc1ccc(-n2cnc3ccccc32)nc1)c1cccc(C(F)(F)F)c1 60239365 QTGAZMGXJGZEHJ-UHFFFAOYSA-N 396.372 4.369 0 40 GIAB C[C@@H]1CCCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 68821172 KTWGXFBPVTTYCY-IAQYHMDHSA-N 386.439 4.157 0 40 GIAB Cc1ccc(N2CCC(CNC(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1 70929900 VOFXSBOTBSCILW-UHFFFAOYSA-N 386.499 4.098 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2cccc(Cl)c2)cc1OC 72328870 MIVJGQAUJYJPSF-LBPRGKRZSA-N 385.851 4.238 0 40 GIAB Cn1c(=O)c(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2ccccc21 72406154 SUBQDXCFGLMNOQ-UHFFFAOYSA-N 399.450 4.297 0 40 GIAB O=C(Nc1ccccc1N1CCc2sccc2C1)c1ccc2c(c1)OCCO2 84506844 SQDIXMQUFRJNLV-UHFFFAOYSA-N 392.480 4.334 0 40 GIAB O=C(c1cnc(-c2ccsc2)s1)N(c1ccc(F)cn1)C1CCOCC1 95958529 YCIAPZYTOUUFGP-UHFFFAOYSA-N 389.477 4.232 0 40 GIAB O=C(Nc1ccc(CN2CCCCC2)nc1)c1cnc(Cc2ccccc2)s1 96012122 KNBIEGDMYJZZEB-UHFFFAOYSA-N 392.528 4.367 0 40 GIAB CCNC(=O)[C@]12CC[C@@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 100920657 JLNZOZGQZBVCEI-OALUTQOASA-N 378.303 4.402 0 40 GIAB COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(Cl)cc1 100960932 OJRUUWOIFXPLAJ-HJWRWDBZSA-N 395.772 4.426 0 40 GIAB C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 101257910 ATXXWKBLLHUZCR-LMOYCYGVSA-N 396.413 4.397 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223061505 KCPKVQGFPRTRBS-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2CC)cc1 223837510 AQSNMYFYSQYCLX-RTWAWAEBSA-N 392.528 4.479 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225121927 KNHKIDVBNMSRMH-KRWDZBQOSA-N 384.501 4.496 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225515733 XWBLUAYGZGDTLB-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB O=C(Cc1cccc2ccccc12)N1CCC(N2CCc3sccc3C2)CC1 225689413 VZMCRXXWWIDUJB-UHFFFAOYSA-N 390.552 4.493 0 40 GIAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 408628796 AMASEEIAIZZFCF-JLHYYAGUSA-N 391.515 4.130 0 40 GIAB Cc1cccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1C 408704321 LWLIYTIAWOBZMK-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB Cc1ccc(NC(=O)C(=O)NC2CCC(C(C)(C)C)CC2)c(Br)c1 408709371 RQQCWOUEMSEXQP-UHFFFAOYSA-N 395.341 4.417 0 40 GIAB COCCCN1C(=O)S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O 409229709 UAEPECGWNRVNNC-CPNJWEJPSA-N 384.501 4.226 0 40 GIAB O=C(Cc1c[nH]c2ncccc12)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 512397783 HYHLUCLDRACTMF-LJQANCHMSA-N 391.368 4.222 0 40 GIAB Cc1nnc(CN2C[C@H](c3cccc(C(F)(F)F)c3)OCC23CCCC3)o1 515038196 WZBQOHYYEAXSGI-MRXNPFEDSA-N 381.398 4.283 0 40 GIAB CSCC[C@H](C(=O)Nc1ccc(-c2n[nH]c(C(C)C)n2)cc1)n1cccc1 524733891 ABVRMVLOROIRSA-QGZVFWFLSA-N 383.521 4.330 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)c2cnc(-c3ccncc3)s2)cc1 525005924 WXUBVOLPNGVTPO-UHFFFAOYSA-N 381.501 4.311 0 40 GIAB CC(C)C[C@@H](C(=O)NCCc1nc(-c2ccccc2Cl)no1)n1cccc1 575443020 CYHCSLNWPZXUTC-KRWDZBQOSA-N 386.883 4.138 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OCc2nnc([C@H]3CCCOC3)o2)cc1 643633941 UUZPWTVRHCQOTF-INIZCTEOSA-N 398.846 4.427 0 40 GIAB CC(C)Oc1ccccc1CN1CC[C@H]2[C@@H]1CC(=O)N2[C@H](C)c1ccccc1 1565551958 VETAXPWUSHMSFQ-COPCDDAFSA-N 378.516 4.410 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)CO3)cc1C 1615118236 BLANCUIBPKISSN-XMMPIXPASA-N 378.516 4.092 0 40 GIAB Cc1nc2c(c(N[C@@H]3CCc4nc(-c5ccc(F)cc5F)cn4C3)n1)CCCC2 1615612921 LUUWTNKLFNQFOT-OAHLLOKOSA-N 395.457 4.232 0 40 GIAB CCC/C=C1/C(OC)=CC(=O)O[C@@]12Cc1oc(=O)cc(OC)c1[C@H](CCC)C2 1772591874 STQISBYNTWSPOY-FBLKEMKASA-N 388.460 4.031 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CC[C@@H](C)C2 687037 STCAOWJZRKINSX-LLVKDONJSA-N 387.457 4.031 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 806993 RRWTYDNAVOGOED-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2cccnc2)cc1 810611 GFIVKVYPDCTGDY-GMAHTHKFSA-N 387.439 4.341 0 40 GIAB COC(=O)c1c(NC(=O)COc2cccc(Cl)c2)sc2c1CCCC2 998004 RJQWLORBUAOTEU-UHFFFAOYSA-N 379.865 4.084 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccco3)cc2c1 1359262 ZPQPQVNWEDVPGC-UHFFFAOYSA-N 386.451 4.315 0 40 GIAB CCN(CC)C(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 1367115 CJLNRFRLWAJJAE-UHFFFAOYSA-N 391.515 4.343 0 40 GIAB CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1C 1398106 ITISLIBNMAZAEB-UHFFFAOYSA-N 395.315 4.111 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccco1 2421184 MMMHVYLCOUXFBC-LJQANCHMSA-N 375.355 4.271 0 40 GIAB CC(C)Sc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 2424764 CERRYGUSNNEDBH-UHFFFAOYSA-N 380.583 4.017 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2704444 LPEMTSRJTHFHQW-KRWDZBQOSA-N 389.436 4.011 0 40 GIAB COc1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 3166806 FOXSXZPQFLAMAA-UHFFFAOYSA-N 384.476 4.199 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@H](C)CCc1ccccc1 3216554 OURZAQQZGHKPMD-QGZVFWFLSA-N 391.467 4.143 0 40 GIAB CC(=O)c1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1 3253265 MFMFVRUMXXJOMT-UHFFFAOYSA-N 388.802 4.270 0 40 GIAB O=C(COC(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1Cl 3508755 NFOKLJXGNCEHHY-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCc2ccccc21 3606330 YXANSUYWSGSUOY-LLVKDONJSA-N 380.669 4.459 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1)c1ccccc1Cl 4207936 SECWRJHZQTWHEA-ATNYCFDYSA-N 395.842 4.095 0 40 GIAB Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)C(=O)O2)cc1 4602083 SCSFUTJKMIIVIG-PDGQHHTCSA-N 377.831 4.487 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N[C@H]4C[C@@H](C)CC(C)(C)C4)sc3nc12 4882679 DDDYVOVNAYOQHF-OCCSQVGLSA-N 383.517 4.162 0 40 GIAB Cc1cc(NC(=O)c2ccco2)ccc1N1C(=O)c2cccc(Cl)c2C1=O 5793085 PWQWNBOEAITDLB-UHFFFAOYSA-N 380.787 4.294 0 40 GIAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OC)cc1 6752992 HRPAILGUOHUDOI-NRFANRHFSA-N 377.444 4.136 0 40 GIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C(C)C)cc1 6779602 SHXUFUGSEKIICI-KRWDZBQOSA-N 394.393 4.287 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccccc3CCc3ccccc3)cc2)CC1 6820694 XDKIDDPOEYBVRC-UHFFFAOYSA-N 399.538 4.476 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2ccc3c(c2)OCCO3)c2ccccc2S1 6916277 WTQJFZSYDNRFBI-CQSZACIVSA-N 387.526 4.467 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 7763714 GHWSLTDIAKMYJK-UHFFFAOYSA-N 398.557 4.401 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2c(F)cccc2Cl)CC1 7875039 RCFKVJWUSHTENH-UHFFFAOYSA-N 390.842 4.059 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1cccc(F)c1)N(c1ccc(Br)cc1)C2=O 8024928 LGMJMHZVIBVORN-QGZVFWFLSA-N 386.224 4.370 0 40 GIAB O=C(NCCC(=O)N(c1ccccc1)c1nc2ccccc2s1)c1ccco1 8073857 VYRYDVPYDGGLEH-UHFFFAOYSA-N 391.452 4.374 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)Nc3cccc(F)c3)ccc2c1 8075867 ZBUBWIHGKIWWRC-HNNXBMFYSA-N 394.446 4.188 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1 8133192 KXPOUDFCGJJGOX-ZIAGYGMSSA-N 386.546 4.151 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1cccc(Cl)c1 8202268 ARLVHVNWZBETQW-UHFFFAOYSA-N 399.947 4.446 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)NCc1ccccc1Cl 8273109 SCGOPZZYNURYSB-UHFFFAOYSA-N 382.876 4.130 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2c2ccccc12 8395671 VPRWTSRVGKXVAT-UHFFFAOYSA-N 395.488 4.207 0 40 GIAB O=C(NC1CCCCC1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 8476849 DEDHJEMKDUSJEO-UHFFFAOYSA-N 382.414 4.275 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(C)cc(C)c4)ccc1c23 8715829 YIXGQJSIRJBTPJ-UHFFFAOYSA-N 380.469 4.238 0 40 GIAB O=C(O)c1ccccc1C(=O)Nc1ccc(OCCOc2ccccc2)cc1 8722873 JHMHDSQECMVZEI-UHFFFAOYSA-N 377.396 4.095 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)c1 9884606 FYOPFVYFIXCUFV-HXUWFJFHSA-N 399.878 4.138 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 10326857 ZHEPWPUBGZQXKL-UHFFFAOYSA-N 376.431 4.103 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10503772 LRRVBEOWRAVLEL-AWEZNQCLSA-N 384.277 4.345 0 40 GIAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1cccc(Cl)c1Cl 10687365 HYMUYQYSQAXDND-UHFFFAOYSA-N 386.300 4.327 0 40 GIAB O=C(NCc1nc2ccccc2n1CCCCOc1ccccc1)c1ccco1 11667187 YOLATLUFFCLPGN-UHFFFAOYSA-N 389.455 4.419 0 40 GIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1 12088270 CIHAFZUFNOWBGP-UHFFFAOYSA-N 390.531 4.015 0 40 GIAB COc1ccccc1C1(O)CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)CC1 12292338 PQPWQFOCVPWBHV-SFHVURJKSA-N 396.314 4.019 0 40 GIAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2[nH]c3ccccc3c2C)CC1 12328503 HXXGAMNEUGGMIF-UHFFFAOYSA-N 379.479 4.243 0 40 GIAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1 12441258 VFLAWLJOLIBYKR-UHFFFAOYSA-N 384.848 4.372 0 40 GIAB CN(C)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12561697 IBNYBVAARFANQD-UHFFFAOYSA-N 389.503 4.380 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1cc(F)ccc1Br 12563065 CZWDRBODTXBMJM-UHFFFAOYSA-N 375.241 4.363 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@H](Sc1ccccc1)c1ccccc1 12802046 ROWGCJGXJFWYIK-HXUWFJFHSA-N 387.468 4.134 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)Cn3c(C)csc3=O)sc2C)cc1 12989045 SKEAFFOHIFNAEN-UHFFFAOYSA-N 387.530 4.241 0 40 GIAB CC(C)(C)NC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 13945801 WIWQXNKAQFWGFT-NRFANRHFSA-N 375.472 4.018 0 40 GIAB O=C(CNc1ccccc1Br)Nc1ccc(N2CCCCC2)cc1 14709068 OVBBLTZZVXQSGV-UHFFFAOYSA-N 388.309 4.490 0 40 GIAB Cc1c(C(=O)N2CCN(C)c3nc4ccccc4nc32)oc2ccc(Cl)cc12 14901161 FSVDSGGGYHNEHX-UHFFFAOYSA-N 392.846 4.434 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc1 19165474 DFTCOIOZVRXVKE-UHFFFAOYSA-N 376.460 4.019 0 40 GIAB Cc1ccc(-c2ccccc2C[C@H]2CN(C(=O)c3ccccc3)CCNC2=O)cc1 19212904 YLGRIGFRDNAXCU-QHCPKHFHSA-N 398.506 4.093 0 40 GIAB CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)on1 19452958 ZKYQRFJMNIFKQR-SYYKKAFVSA-N 381.520 4.281 0 40 GIAB COc1ccc(OCC(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1 20144647 BNIJBXCGCKCMPP-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB Cc1cc(OCC(=O)N(C)Cc2ccc(Cl)cc2)ccc1Br 20458858 GIGDQDYPBSYRKT-UHFFFAOYSA-N 382.685 4.448 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(C(=O)OC(C)(C)C)CC1)C2 22008248 RXHKMJKBJYEQLX-MRXNPFEDSA-N 389.492 4.096 0 40 GIAB in-vitro COc1ccc(CN(C)C(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1OC 22516991 JZSAIZORCOOHFY-MRXNPFEDSA-N 379.456 4.283 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(C2CC2)nc2ccccc12 24644677 MVWNDBYWUJAAPV-UHFFFAOYSA-N 393.874 4.476 0 40 GIAB O[C@@H](COc1ccc(Cl)cc1)CSc1nncn1-c1cccc(Cl)c1 24828518 VIZUNFLHCMNYCF-HNNXBMFYSA-N 396.299 4.106 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 26767124 MYUSHZKMEXGOSU-UHFFFAOYSA-N 392.455 4.267 0 40 GIAB Cc1nn(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C)c1Br 28247098 FHKKTADBMUHDSE-UHFFFAOYSA-N 384.277 4.433 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c1 28303473 SAHYHKXEKHLVPS-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB COc1ccc2nc(NC(=O)c3cc4c(nc5sccn54)s3)sc2c1 28838876 WMZQRKVQWLXSSG-UHFFFAOYSA-N 386.483 4.481 0 40 GIAB COc1ccccc1CNC(=O)N[C@H](C)c1cnn(-c2ccc(C)cc2)c1C 31044279 LGXFYXQZJHKPAJ-MRXNPFEDSA-N 378.476 4.058 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32623942 GROWHFXZKQUXLJ-CYBMUJFWSA-N 377.375 4.435 0 40 GIAB CC[C@@H](C(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32816786 QNMTZEPDFYDNOW-NQIIRXRSSA-N 386.923 4.023 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)o1 32836975 OMAKWHDHHPRNJV-IAIZEXNESA-N 375.472 4.320 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C)cc1C 33317676 UMSFWJZHEUNRSH-NRFANRHFSA-N 377.488 4.416 0 40 GIAB Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1 35291804 OWDIGVISBFDJFL-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB O=C1C[C@H](c2ccc(Cl)cc2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1 35325523 YHZWIXNSXBFAJW-OAHLLOKOSA-N 384.794 4.442 0 40 GIAB CCn1nc(C)c2c(C(=O)Nc3cc(C)nn3C)cc(-c3ccc(C)cc3)nc21 36615786 NRBCCTKFOUAXNV-UHFFFAOYSA-N 388.475 4.029 0 40 GIAB COc1ccc(OC)c(NC(=O)N[C@@H](C)c2cccc(Br)c2)c1 40097976 SIPNCTBJAKUMGQ-NSHDSACASA-N 379.254 4.349 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1 40130307 LXESLCNCWOMZTO-CYBMUJFWSA-N 397.500 4.279 0 40 GIAB Cc1nc(C2(NC(=O)c3ccc(COc4ccccc4F)o3)CCCCC2)no1 40132309 MNBHDFPKNRYMBZ-UHFFFAOYSA-N 399.422 4.279 0 40 GIAB Cc1ccc(NC(=O)NC(=O)CN(C2CC2)[C@H]2CCc3ccccc32)c(C)c1 48299343 NYTFVYODRAJSJU-NRFANRHFSA-N 377.488 4.103 0 40 GIAB COc1cccc(CN(C)Cc2ccc(OCc3cccnc3)cc2)c1OC 48354496 AIODZBABHHXZDM-UHFFFAOYSA-N 378.472 4.310 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 48369013 FWUHRLSVXKGWIA-LBPRGKRZSA-N 379.361 4.013 0 40 GIAB Cc1cc(C)c2c(CN3CCN(c4cccc(Cl)c4)CC3)cc(=O)oc2c1 54105979 MTYGTNZZWJBQFQ-UHFFFAOYSA-N 382.891 4.385 0 40 GIAB biogenic Cc1cc(C)n(CCC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)n1 58155706 HPCIWGILJGLFEY-UHFFFAOYSA-N 377.492 4.067 0 40 GIAB CCCn1c(=O)n(C[C@@H](O)CO[C@@H](C)c2ccc(Cl)cc2)c2ccccc21 58647818 HCTFAYKQIPRNLM-MAUKXSAKSA-N 388.895 4.005 0 40 GIAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@H]1CCSc2c(F)cccc21 61555227 FFMGRAJJHKYCMW-INIZCTEOSA-N 387.480 4.195 0 40 GIAB Cn1cc(CCC(=O)Nc2ccc(Oc3ccc(F)cc3)c3ccncc23)cn1 68681164 FQKKIDYFTZNWSK-UHFFFAOYSA-N 390.418 4.471 0 40 GIAB COc1ccc(-c2noc(-c3sc4nc(C)cc(C)c4c3N)n2)c(OC)c1 69485694 GLOUDTXQFRNPDK-UHFFFAOYSA-N 382.445 4.230 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)COCC1CC1)C(F)(F)F 72307899 FBDIJJQCHZIOSL-SFHVURJKSA-N 382.382 4.062 0 40 GIAB O=S(=O)(c1cccc(Cl)c1)N(CCc1cccs1)Cc1ccco1 77183989 HSZNQIJGOYPLPG-UHFFFAOYSA-N 381.906 4.428 0 40 GIAB Cc1ccsc1C(C(=O)CCN1CCC[C@H](C(=O)O)C1)c1sccc1C 77301640 OEDNVFDJXRIEJE-HNNXBMFYSA-N 391.558 4.314 0 40 GIAB in-vitro Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccc2c(c1)NC(=O)CS2 92659410 VBFNIISVPLKTAA-UHFFFAOYSA-N 398.875 4.131 0 40 GIAB CCOc1ccccc1-c1csc(NC(=O)c2ccc(OCCOC)cc2)n1 95956662 ZKXUECCWGCVAGY-UHFFFAOYSA-N 398.484 4.486 0 40 GIAB O=C(Nc1ncccc1OCc1cccc(Cl)c1)c1ccc2c(c1)COCO2 95963056 TUBLPVFGVVXRLF-UHFFFAOYSA-N 396.830 4.433 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21 96053157 VKWXSOLYATXNCQ-LJQANCHMSA-N 396.506 4.205 0 40 GIAB CCOC(=O)c1sc(NC(=O)N2CC[C@@H](C)C[C@H]2C)c(C(=O)OCC)c1C 97002626 RQQMIUVXPIWSJD-VXGBXAGGSA-N 396.509 4.062 0 40 GIAB CCc1nc(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)n[nH]1 213406927 QANWHXVYVNYJGD-YBEGLDIGSA-N 383.429 4.048 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223084479 VFKSORHGDPLXRO-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223582986 RYEJOTDKHLSTNH-IBGZPJMESA-N 398.572 4.172 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224874409 ZNNMSTFQIZTNGK-SFHVURJKSA-N 398.522 4.264 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225010751 LSTHHPFYHDGHRC-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@@](O)(c1ccsc1)c1cccs1 253408061 XCBCTKPPHAWKBX-LJQANCHMSA-N 388.514 4.266 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)cc1 257201480 AHVUPQJBSAHOHL-OAQYLSRUSA-N 394.446 4.455 0 40 GIAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc3[nH]cnc3c2)CC1 257211783 CAIYKEOCTMWKIA-HSZRJFAPSA-N 379.504 4.321 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCc3ccccn3)c1O)OC2(C)C 257233328 GOUCPJOLEYEMMQ-ZTFGCOKTSA-N 380.488 4.408 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCC[C@H](C)C3)n2)cc1 260718027 QTBUZCFBMYJXAA-AWEZNQCLSA-N 389.956 4.161 0 40 GIAB O=C(c1ccsc1)N1C[C@@]2(CCN(Cc3ccccc3F)C2)c2ncccc21 306132959 LXMUZIYYEHFEGE-QFIPXVFZSA-N 393.487 4.086 0 40 GIAB COc1ccccc1-c1cnc2n1C[C@@]1(CCN(C(=O)c3ccc(C)s3)C1)C2 306139144 SQLCQGUSMIEKFI-QFIPXVFZSA-N 393.512 4.017 0 40 GIAB O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccco2)OC1=O 408844244 NBHUWWCUSYAJTF-QOBMTOCASA-N 385.375 4.243 0 40 GIAB O=C(c1csnn1)N1C[C@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 572480751 MHGIFRSSVDJYJM-OAHLLOKOSA-N 397.422 4.083 0 40 GIAB C[C@]12COC[C@H]1CN(C(=O)c1oc3ccccc3c1COc1ccccc1)C2 618723331 LFSASCDSTMMBQI-MWTRTKDXSA-N 377.440 4.120 0 40 GIAB CC(C)n1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)CC(C)(C)C)C1 2332241458 QKJDXYWLDUKRFV-IPMKNSEASA-N 398.551 4.075 0 40 GIAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 881318 XMHBLNZIKDYORH-FQEVSTJZSA-N 388.423 4.162 0 40 GIAB biogenic,in-vitro C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 882327 GAWVFYNOFWVFDG-LBPRGKRZSA-N 385.876 4.460 0 40 GIAB O=C(CSc1nnc(-c2ccccc2O)o1)Nc1ccc(Cl)c(Cl)c1 892259 SHQJKLOIFQWNGT-UHFFFAOYSA-N 396.255 4.480 0 40 GIAB COc1cc2cc(C)c(SCC(=O)N3CCc4ccccc43)nc2cc1OC 928271 FIDRCASOAHFVMV-UHFFFAOYSA-N 394.496 4.242 0 40 GIAB CC(C)(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)cc1 1076270 GSFIUJPPVHZLHP-FQEVSTJZSA-N 379.504 4.297 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1 1102506 XXWQVQMCEALPFR-LLVKDONJSA-N 382.769 4.350 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1 1346838 UIPCNMQYLZRBOJ-QGZVFWFLSA-N 392.286 4.306 0 40 GIAB CCCc1nc(SCC(=O)Nc2nccs2)c2c(C)c(C)sc2n1 1372212 ZIXQSCKBZMWYDR-UHFFFAOYSA-N 378.548 4.448 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1nc2nccc(-c3ccccc3)n2n1 2347396 YRJQDKYGAQGABR-ZHACJKMWSA-N 375.819 4.097 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccc(Br)cc2)cc1 3269624 DJVOIPUXAGSEFG-ZDUSSCGKSA-N 390.277 4.124 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(N)=O)cc1 3537258 XXCVOIAUWZHGTP-UNOMPAQXSA-N 393.512 4.081 0 40 GIAB Cc1cc(C)cc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)c1 4377177 ZUGPQBBEAPRPSE-UHFFFAOYSA-N 396.468 4.175 0 40 GIAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 4677237 KSKWXBPBZKHIQS-HIGJEIRPSA-N 386.561 4.437 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 5017807 ZTKLSLAGFJQKJY-KNXALSJPSA-N 396.413 4.080 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)c1nnc(-c2cccs2)o1 5278614 BPMNCSMZSYCMIM-NSHDSACASA-N 385.474 4.241 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2c2ccccc12 5885153 DFMJSODHENQSOQ-UHFFFAOYSA-N 388.496 4.410 0 40 GIAB O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F 5946550 XQHUKZSWMUIJAL-UHFFFAOYSA-N 378.737 4.136 0 40 GIAB O=C1OCC[C@H]1Sc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1 6509170 ZGNNKKAQJKQDSH-CQSZACIVSA-N 390.530 4.248 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 6549915 WINIXOOTEXPKLY-UHFFFAOYSA-N 392.528 4.204 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1 6812343 YEIXXBKDJBLVDK-QGZVFWFLSA-N 379.460 4.250 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 6830881 XGULACHYEVJOHN-UHFFFAOYSA-N 378.379 4.017 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cc(Cl)c3c(c2)OCO3)N1Cc1ccco1 7113064 GFKFHZRSQKABSY-LJQANCHMSA-N 382.803 4.428 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1c(Cl)cccc1Cl 7293616 HLUPNEISKPIYSR-NSHDSACASA-N 379.243 4.136 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc(Br)cc3)n2)cc1 7382040 SNHHGMUOJNRCIJ-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CCn1c(-c2ccncc2)nn(CN2CCC(Cc3ccccc3)CC2)c1=S 8061918 VUBPBJSXJHEAOU-UHFFFAOYSA-N 393.560 4.408 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)cs2)cc1 8367062 LHXXUCZGIFUGDU-FQEVSTJZSA-N 391.540 4.052 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3ccccc3c2)s1 8408795 XAMNRPHKZDWVAC-UHFFFAOYSA-N 381.453 4.355 0 40 GIAB O=C(CCCSc1nc2ccccc2[nH]1)NCCc1c[nH]c2ccccc12 8778342 GWXNJEPWAPDEDT-UHFFFAOYSA-N 378.501 4.275 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)s1 8840949 RPUSSWBBBHHNSA-UHFFFAOYSA-N 392.546 4.183 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9048365 JDIRFODOGAMJDC-HNNXBMFYSA-N 399.853 4.451 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 10313810 MFWLBAIZSZKFRM-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)NCCc1ccc(Cl)cc1Cl 10403189 HALDXWFSXPXRTQ-UHFFFAOYSA-N 394.302 4.091 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1ccccc1C(=O)c1ccccc1 11024599 BEOKAHCEOQCLQR-UHFFFAOYSA-N 378.380 4.044 0 40 GIAB CN(CCOc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 11238719 MFNRCRPPEVUTNO-UHFFFAOYSA-N 393.462 4.041 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(CCC3CCCC3)n[nH]2)c1C 12104946 UHFVEQYCVGEPRZ-AWEZNQCLSA-N 388.537 4.439 0 40 GIAB CCc1ccc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1 12111516 RYZUEMCPNWLELV-UHFFFAOYSA-N 381.432 4.104 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CCCC2 12274434 SJKFAKDSQLPCCG-UHFFFAOYSA-N 399.493 4.241 0 40 GIAB O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)c1c(F)cccc1Cl 12337415 JLTJVVDPUQMIGN-INIZCTEOSA-N 375.827 4.282 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(Cn2cccn2)cc1 12626051 CFQXYYQVZCJPMS-UHFFFAOYSA-N 383.879 4.059 0 40 GIAB COc1cc(Br)c(OC)c(C(=O)Nc2ccc(SC)cc2)c1 12754925 UYRODXWNIHIMJN-UHFFFAOYSA-N 382.279 4.441 0 40 GIAB Brc1cc2c(cc1CSc1nncc3ccccc13)OCCO2 12779620 PSKRWSCJZTXESV-UHFFFAOYSA-N 389.274 4.456 0 40 GIAB CC(C)(C)c1ccc(COC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1 12817687 PJUKTZPNHHOMBM-UHFFFAOYSA-N 387.911 4.387 0 40 GIAB COc1ccc(CCN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OC 12904989 FUJACMZFVDTVDC-UHFFFAOYSA-N 395.455 4.191 0 40 GIAB CC(C)n1ncc2cc(C(=O)N[C@H](C)c3ccccc3Br)cnc21 12974127 VSHSGVUKBGWEAN-GFCCVEGCSA-N 387.281 4.266 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1occc1Br 13957941 MMUNJALKMOBHHJ-UHFFFAOYSA-N 390.237 4.063 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H](C)c2cccs2)cc1 13985927 XSCSBRCACUAADB-CQSZACIVSA-N 389.480 4.247 0 40 GIAB O=C1C[C@@H](/C=C/c2ccccc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 14163924 MHLPHZDOJLUVPD-FLVLSHQESA-N 381.435 4.172 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O 14632498 RNJAAPCHTADLSB-OALUTQOASA-N 383.444 4.195 0 40 GIAB in-vitro COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1cccc(C)c1 16349298 HUXDHMUSROLTCX-JOCHJYFZSA-N 377.484 4.406 0 40 GIAB Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n[nH]1 17079555 IFPFJPLMEHMMLK-UHFFFAOYSA-N 389.847 4.018 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(C(=O)c2ccccc2)CC1 18177494 VNDUOIHLXRKNGB-UHFFFAOYSA-N 392.286 4.420 0 40 GIAB COc1cccc(CN2CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)c1 19081904 XGORMNGAWILSHX-SIKLNZKXSA-N 395.547 4.206 0 40 GIAB Cc1cc2nccc([C@H]3CCCCN3C(=O)CCCOc3ccccc3F)n2n1 19130531 NSTKWFBWSJTJOO-GOSISDBHSA-N 396.466 4.090 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2nn(C)cc2-c2onc(C)c2C)c1 19234735 FVQZFWFNULDWJB-FQEVSTJZSA-N 392.503 4.297 0 40 GIAB Cn1nc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1-c1cccc(F)c1 19288857 KUENTZKELGVGHA-UHFFFAOYSA-N 395.453 4.314 0 40 GIAB CCOc1ccccc1C(=O)N1Cc2ccccc2OC2(CCC(NC)CC2)C1 19520145 IHVOAASNIFRFCF-UHFFFAOYSA-N 394.515 4.021 0 40 GIAB COc1ccccc1-c1ccccc1CN1CCCC[C@@H]2[C@H]1CCN2C(C)=O 19712534 PJPHIZIQDJAVCO-DHIUTWEWSA-N 378.516 4.338 0 40 GIAB CCOC(=O)CSc1nc2ccc(NC(=O)c3cccs3)cc2s1 20895240 ZTKJIPOEUGMRFO-UHFFFAOYSA-N 378.500 4.265 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22509463 LJPCJSWTZJEWNO-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccccc2Cl)o1 27974776 WSGUZDTZNQXONK-UHFFFAOYSA-N 385.803 4.171 0 40 GIAB O=C1CCCN1c1cc(C(=O)N2CCCc3cc(F)c(F)cc32)ccc1Cl 31927428 ZSPISQDXJBRGCM-UHFFFAOYSA-N 390.817 4.338 0 40 GIAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1cccnc1 32609877 CIQBWDWDXHVLSZ-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB COC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)Nc4ccccc4C(F)(F)F)(C3)C1)C2 38680151 BDBMJETWOHCXPM-NFAYLAGKSA-N 396.409 4.339 0 40 GIAB CN(C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C1CCCCCC1 40023405 VJVYEAVADCPAKJ-UHFFFAOYSA-N 375.472 4.181 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)CC1 40118515 RVEYZLCOMGGWRI-FQEVSTJZSA-N 388.527 4.458 0 40 GIAB CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1 41077073 NYEYHKPSIGUJFG-UHFFFAOYSA-N 375.350 4.211 0 40 GIAB Cc1ccc(C2(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)CCCC2)cc1 41091668 RNRZWGVRIXLJSP-UHFFFAOYSA-N 382.529 4.485 0 40 GIAB O=C(CSCc1ccc(F)cc1)NCc1ccc(CN2CCCCC2)cc1 44875208 YXXLXXKIRYAVNJ-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB COc1ccccc1C1(CNC(=O)c2[nH]c3ccccc3c2Cl)CCOCC1 56460600 LUACCCYDSYMQGF-UHFFFAOYSA-N 398.890 4.308 0 40 GIAB Cc1ccc2c(c1)CC[C@@H]2NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1 56851281 KWZSUTIWUUPUQA-QFIPXVFZSA-N 399.485 4.224 0 40 GIAB CCN(C(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)c1ccccc1 57486568 WYSMOXBUIPBYEW-UHFFFAOYSA-N 390.418 4.397 0 40 GIAB COc1cc(CNC(=O)c2ccccc2SC(C)C)cc(OC)c1OC 57837120 PLYZYRIYALVDED-UHFFFAOYSA-N 375.490 4.143 0 40 GIAB O=C(c1cnc(-c2ccccc2F)s1)N(C[C@H]1CCCO1)[C@@H]1CCSC1 67547961 WQSZCOASBHDURB-ZIAGYGMSSA-N 392.521 4.076 0 40 GIAB Cc1[nH]ncc1CCCNC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1 69969618 FGFPYZGPLCMHHV-UHFFFAOYSA-N 387.503 4.380 0 40 GIAB Cc1cc2c(cc1C)[C@H](N(CC(=O)N(C)c1nccs1)C1CC1)CCCO2 72309437 WJSVEKWLWGCAGN-GOSISDBHSA-N 385.533 4.101 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cc(Cl)c3ccccc3c2O)cn1 72311877 WJEYXFFDLCNWKK-UHFFFAOYSA-N 392.846 4.018 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72349442 YOZRFFOAQPEAOS-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB Cc1nc2c(c(Nc3ncc(C)s3)n1)CN(C(=O)CC1CCCCC1)CC2 72380757 HIVOZMNGMULCCZ-UHFFFAOYSA-N 385.537 4.149 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccccc2-c2cccc(C)c2)(C(N)=O)C1 72391072 IKBNEFVTZNVUQI-RUZDIDTESA-N 392.543 4.345 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)cc12 84068008 FTZSSIUHXBAATN-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB CCOc1cc(C(=O)Nc2cc(C(C)=O)ccc2O)cc(OCC)c1OCC 95465022 FERLQMDGTHJYKU-UHFFFAOYSA-N 387.432 4.043 0 40 GIAB Cc1nc2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2nc1C 95475640 ZHTNZOWZGDNWCF-UHFFFAOYSA-N 395.890 4.024 0 40 GIAB O=C(c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1)N1CCCCC1 96146554 GTTZWXKAOQGSRX-UHFFFAOYSA-N 399.498 4.411 0 40 GIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3cccc(Cl)c3)cc1)[C@H]1C=C[C@H]2C1 100391516 BJSBXPXLDMQKSN-SLUIBLPYSA-N 379.843 4.231 0 40 GIAB COc1ccc2c(C)c(CC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)oc2c1 100787212 BMYAQJQMDBJSDK-CMJOXMDJSA-N 383.488 4.080 0 40 GIAB biogenic O=C1[C@@H]2[C@@H]3CCCC3=C3CCC[C@@H]3[C@H]2C(=O)N1c1ccc(Br)cc1 103140419 AMMVIZFGDOYNHG-XMTFNYHQSA-N 386.289 4.465 0 40 GIAB C[C@@H]1CN([C@H](C)CNC(=O)Nc2ccccc2SC2CCCC2)C[C@@H](C)O1 106860768 BQLLHBUCJAXUPG-BRWVUGGUSA-N 391.581 4.341 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 222341825 ZABXKTGGHOTGBI-HUVFLSCGSA-N 386.539 4.175 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)ccc1Cl 222845506 PTKNAIPXSGPRGE-NSHDSACASA-N 382.243 4.494 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccc(N2CCOCC2)cc1 225018188 PXRPUGZIRDCXDY-UHFFFAOYSA-N 379.287 4.401 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)ccc21 225130603 PSIOFYAYJUBCQE-XBXARRHUSA-N 382.441 4.025 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCN3CCCC3)cc2)CCC[C@@H](C)C1 225662662 JVPXZYWMGZMCGG-AUSIDOKSSA-N 388.552 4.475 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225712542 JNHOHBQEFLIZTA-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(OC)c4)OCC[C@@]31C2 257242404 ICHXYBKICVETCP-FUBVMCKASA-N 375.484 4.243 0 40 GIAB CC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1 257295709 QZOJFDLMRVDTTO-LBZJANNGSA-N 386.536 4.442 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCc1ccnc(-c2ccncc2)c1 390826598 NTQORYHYYRCFSX-UHFFFAOYSA-N 385.389 4.411 0 40 GIAB C[C@@H](SCc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408565575 LLRFCOAAHOFQLL-ZTVSIKPCSA-N 380.557 4.166 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408666907 AGRHIGKAISJCAN-NYSBEXSLSA-N 388.467 4.203 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c(C)c1 408706237 YIBLCMLEFPHKHX-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CCCc1sc(NC(=O)c2ccncc2)nc1-c1cc(OC)cc(OC)c1 408825975 SHEKHJVLHSQLGU-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB COc1ccc(CSCC(=O)NCCSCc2cccc(C)c2)cc1 408925085 JAHSOAURANFLCF-UHFFFAOYSA-N 375.559 4.286 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 409410937 ASWWWCHVBDHPHI-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB O=C(c1c[nH]nc1-c1ccccc1Cl)N1CC[C@@H](COc2ccccc2)C1 508120347 NTAUHPKYPPSUQW-OAHLLOKOSA-N 381.863 4.271 0 40 GIAB Cc1cc(C)n(CC(C)C)c(=O)c1C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 524733166 AMERRTRYLBDJSO-HXUWFJFHSA-N 391.515 4.410 0 40 GIAB CCn1c(CN2CC[C@@H](CSc3ccccc3)C2)nc2cc(C(=O)O)ccc21 565107626 QZCFVBHVMUMBCI-MRXNPFEDSA-N 395.528 4.369 0 40 GIAB Cc1ccccc1[C@H]1CC(=O)c2c(nc3c(cnn3-c3cccc(F)c3)c2N)C1 584906183 HCLFWMGVUKKVLE-CQSZACIVSA-N 386.430 4.363 0 40 GIAB CC(C)c1ccc(CN2CCC[C@]3(CCC(=O)N3C[C@H]3CCCO3)CC2)cc1 585099840 GJLMEKIAPBEFDX-VWNXMTODSA-N 384.564 4.336 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)cc1)c1ccccc1Br 585148294 WWZSCIOFRZXQLS-KRWDZBQOSA-N 386.245 4.173 0 40 GIAB CC(C)C(=O)N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262824 JSAVZOKVIJVFMJ-HNNXBMFYSA-N 382.895 4.412 0 40 GIAB CCOc1ccccc1OCC(=O)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 618115989 VMKIVPKFCPHGOE-GOSISDBHSA-N 378.472 4.352 0 40 GIAB COc1cnccc1[C@@H](C)NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1 623918705 ZEYVACNDLDWZJK-HIFRSBDPSA-N 375.419 4.019 0 40 GIAB Cc1cc(S(N)(=O)=O)cc(NCc2ccc(Cl)c(C(F)(F)F)c2)c1C 630055093 TXPPRUUAFRJKPJ-UHFFFAOYSA-N 392.830 4.235 0 40 GIAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(Cc1ccncc1)C2 643559056 JYFKCEQDZDJXKQ-XMMPIXPASA-N 393.531 4.047 0 40 GIAB C[C@@H](NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1)C1CCC(F)(F)CC1 654388310 KVVKGFMEFKTPBU-OAHLLOKOSA-N 397.485 4.303 0 40 GIAB NC(=O)c1cc2cc(NC(=O)c3cc(Oc4ccccc4)ccc3O)ccc2[nH]1 1635189768 QLRXMJSMDFCUAW-UHFFFAOYSA-N 387.395 4.017 0 40 GIAB CC(C)Cc1ccc([C@@H](C)C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 1889014775 HIYVBJBMCQSWJP-GOSISDBHSA-N 378.516 4.432 0 40 GIAB O=C1C[C@]2(CCCN(Cc3ccc(Cl)cc3)CC2)Nc2ccccc2CN1 2037988761 HIJRSRFFNLWDBI-JOCHJYFZSA-N 383.923 4.197 0 40 GIAB COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)c1ccco1 803436 MHHXMJUKLJDMEQ-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c(OC)c1 888535 VENKEJPHULQMOI-UHFFFAOYSA-N 389.502 4.056 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C)c1 891407 CTBPJVHTQMNKLU-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB CC(C)Cc1nc2sc3c(N4CCOCC4)ncnc3c2c2c1CCCC2 1310265 LSFRCSNRJGGQAG-UHFFFAOYSA-N 382.533 4.153 0 40 GIAB CC(=O)N1CCc2cc(-c3nc(NC(=O)c4cccc(F)c4)sc3C)ccc21 1365544 FMUWLRFZNDWNHL-UHFFFAOYSA-N 395.459 4.419 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)Nc2ccccc2)C3)cc1 1370534 ANMOEZZZAWXWRI-NHCUHLMSSA-N 379.504 4.402 0 40 GIAB CCCCSc1nc2sc3c(c2c2nnc(SCCO)n12)CCCC3 2238615 ALGQDPJTURGNEZ-UHFFFAOYSA-N 394.591 4.194 0 40 GIAB COc1ccccc1N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1 2338233 JZQANBRXIANYCG-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB Clc1ccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)cc1 2354381 AEFOUVXQGXOPMX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB CCCCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O 2621684 FJDCFRGXXGUXOU-UHFFFAOYSA-N 392.484 4.367 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCCCCC1 3602434 AJIQGJHNNREHCA-UHFFFAOYSA-N 392.528 4.429 0 40 GIAB Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1ccccc1 4036386 COOUYEQMYNHDJW-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Cl 4262987 XEWYRHTXKCOQIN-SFHVURJKSA-N 385.851 4.005 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)N[C@H]1CC(=O)N(c2ccccc2)C1 4272567 BOMLEIMHYOAUIM-FQEVSTJZSA-N 386.455 4.357 0 40 GIAB CCc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1 4425575 HIKXXRMIYBENDB-NWNNTGRJSA-N 383.494 4.276 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CSc1ccccc1 4785928 NIXLDNZTYWJTNS-UHFFFAOYSA-N 384.457 4.084 0 40 GIAB CN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(OC(F)F)cc3)=NN12 4812301 DCVDFGZAQONNLU-IBGZPJMESA-N 399.441 4.253 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)n1cnc2ccccc2c1=O 5266830 AOMBUYRWYIGVGP-INIZCTEOSA-N 376.243 4.293 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2CCCCS2(=O)=O)cc1 5438548 MGFMAKYFTNAXEY-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 5560280 DOFFUCZFSOCNRS-MRXNPFEDSA-N 376.243 4.260 0 40 GIAB COc1cccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4CCC[C@@H]4[C@@H]3C2=O)c1 5856475 OHMBYDILZVAUPW-ALGWMNEGSA-N 386.451 4.347 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C 6115402 PQWFSQWLINRCMW-GFCCVEGCSA-N 375.519 4.292 0 40 GIAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(-c3ccc(Cl)cc3)cs2)C1 6473467 OGEKPXMMTMJZSM-DZGCQCFKSA-N 383.904 4.249 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(Cl)c1N1CCOCC1 6613218 RWAWXFHZMFPXGB-UHFFFAOYSA-N 395.286 4.156 0 40 GIAB Cc1n[nH]c2c1[C@H](c1ccc(OCc3ccccc3)cc1)S[C@@H](C)C(=O)N2 6678674 KPGHTTADVZYSAZ-LIRRHRJNSA-N 379.485 4.460 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1nc2ccc(Cl)cc2s1 6762519 UBTRAAGBFIIKNE-UHFFFAOYSA-N 377.878 4.085 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC[C@H](C)C3)s2)c1C 6787865 YKUMSJGCOAQKED-LBPRGKRZSA-N 376.551 4.249 0 40 GIAB Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1 7424753 XOLQEAAYASWKSX-UHFFFAOYSA-N 380.473 4.440 0 40 GIAB CCOc1ccc2nc(SCc3nc(-c4ccc(OC)cc4)no3)[nH]c2c1 7901094 HVKFNQKFKXGGBJ-UHFFFAOYSA-N 382.445 4.313 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1csc(-c2cccs2)n1 8039897 LLTXYBGOVVHARG-UHFFFAOYSA-N 383.542 4.397 0 40 GIAB CCOc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8310324 MUVJJRIAFBOPCE-LJQANCHMSA-N 396.487 4.022 0 40 GIAB COc1ccccc1-c1nnc(S[C@H]2C[C@H](C)OC2=O)n1C1CCCCC1 8393328 SJUGSJLOGQRGJU-GUYCJALGSA-N 387.505 4.255 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(C(=O)NC4CC4)c3)o2)cc1 10670900 JXXCLQMEZLDHEK-UHFFFAOYSA-N 389.455 4.114 0 40 GIAB Fc1ccccc1-c1nn2c(-c3ccc(Br)cc3)nnc2s1 11279720 PQQVXGZYMQRTNK-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB Cc1ccc(C(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 12345840 LKNSEUPUSACEGN-UHFFFAOYSA-N 397.891 4.053 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(Br)cc1)CC3 12390022 FQPCXCSCJBFDJR-UHFFFAOYSA-N 385.261 4.138 0 40 GIAB CCOc1ccc(-c2cc(-c3nc(-c4ccc(OC)cc4OC)no3)[nH]n2)cc1 12415143 AFZWIZCMCSSEOR-UHFFFAOYSA-N 392.415 4.210 0 40 GIAB Cc1cccc(-n2c(C)nnc2SC[C@@H](O)COc2cc(C)ccc2C)c1 12558154 VZRUZEDAYKMJFV-IBGZPJMESA-N 383.517 4.033 0 40 GIAB O=C(Nc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)s1)C1CC1 12634478 VYESJYHVNAOJLE-UHFFFAOYSA-N 377.469 4.339 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)COc1ccc2ccccc2c1 12747534 ZXECDTZXALNBEB-UHFFFAOYSA-N 377.440 4.039 0 40 GIAB CSc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1 13010635 FJGLKORKKOQUCU-UHFFFAOYSA-N 388.558 4.047 0 40 GIAB CCc1nnc(NC(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)s1 13059895 QGTFPMJACZKZRH-VOTSOKGWSA-N 381.885 4.202 0 40 GIAB CCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 13649827 SWSLKGDBRQHHKA-HNNXBMFYSA-N 388.533 4.237 0 40 GIAB C[C@H](NC(=S)Nc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1 13865547 CLGNJYBKBDTBQV-HNAYVOBHSA-N 389.952 4.088 0 40 GIAB CCc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(OC)cc2)cc1 15831766 SYFZSXFUKLMILF-UHFFFAOYSA-N 379.456 4.458 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3Cn3ccnc3C)on2)cc1 19718255 LQRAPNPNZPKJCB-UHFFFAOYSA-N 388.427 4.156 0 40 GIAB O=C(NC[C@@H](c1ccsc1)N1CCOCC1)c1ccc(-c2ccccc2)cc1 22765916 RFGDGVIEQPLGFP-QFIPXVFZSA-N 392.524 4.218 0 40 GIAB CCN(C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)c1ccc(F)cc1 24840436 FNGGGBIYFHYVEX-UHFFFAOYSA-N 378.407 4.343 0 40 GIAB CCCN(Cc1ccc(C)cc1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 24937677 DRNUXPGVBGTZID-OAQYLSRUSA-N 380.488 4.165 0 40 GIAB COc1cccc([C@H](CNC(=O)c2ccc(Cl)cc2F)N2CCCC2)c1 27343135 VZMYTLQLRSGAOX-IBGZPJMESA-N 376.859 4.055 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)[C@H]1C[C@H]1c1ccccc1 27921173 VGFZEQNYLLLASX-OALUTQOASA-N 396.288 4.436 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccs3)no2)ccc1Cl 28189000 CEKHRCJXGYKTIM-LBPRGKRZSA-N 391.880 4.186 0 40 GIAB COC(=O)C[C@@H](NC(=O)CSCc1ccc(C)cc1)c1ccc(Cl)cc1 30990586 AARLXVOLJJOJNI-GOSISDBHSA-N 391.920 4.302 0 40 GIAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccccc1C(=O)O 32647570 MYGRMDVJXRYEDJ-UHFFFAOYSA-N 383.835 4.152 0 40 GIAB CC(C)C[C@H](NC(=O)N[C@H](C)c1ccccc1)C(=O)N(C)Cc1ccccc1 32938060 WSPSPDWTFWOGNK-NQIIRXRSSA-N 381.520 4.120 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N2CCC[C@H](C(F)(F)F)C2)c(Br)c1 36007380 NLMQNQHYHVMRCH-NEPJUHHUSA-N 393.247 4.359 0 40 GIAB O=C(CNC(=O)c1cc2ccc(Cl)cc2[nH]1)Nc1cc(Cl)ccc1Cl 46317731 BNWOWUHQZUSUAG-UHFFFAOYSA-N 396.661 4.497 0 40 GIAB C[C@@H](NC(=O)CC[C@@H]1CCCO1)c1ccc(NC(=O)Nc2ccccc2)cc1 48342482 WGJDKVVUWLCSKR-UZLBHIALSA-N 381.476 4.467 0 40 GIAB Cc1nnc(SCc2nc(-c3cc(Br)cs3)no2)s1 48705568 XVTKJYDBHDCJEF-UHFFFAOYSA-N 375.298 4.013 0 40 GIAB Cc1ccc2c(Nc3ccc(C(C)C)cc3)c(C(=O)N3CCOCC3)cnc2n1 49004857 XTNLFFHLRAXAHZ-UHFFFAOYSA-N 390.487 4.278 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)N(CC)CC)cc1OCC 56340496 VXSPJAIQSVEVKU-UHFFFAOYSA-N 384.476 4.218 0 40 GIAB C[C@@H](NC(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2o1 57688441 SPLXEYVSOONRGK-MRXNPFEDSA-N 397.906 4.086 0 40 GIAB CCCSc1nc2ccccc2n1CN(C)Cc1ccc2c(c1)OCCO2 58140166 IXXQPRIDZZTSFD-UHFFFAOYSA-N 383.517 4.399 0 40 GIAB O=C(NC1CCN(CC2CCCC2)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1 58390508 VNHSRKNQIICTKU-UHFFFAOYSA-N 398.526 4.029 0 40 GIAB Cc1ccc(C[C@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]2C)cc1 71405507 OKBJZTOBSSFWEZ-RHSMWYFYSA-N 386.289 4.434 0 40 GIAB COc1ccc(C2(c3nnc(-c4ccc5ccccc5n4)o3)CCOCC2)cc1 71889741 NYMBDNZZABDKSJ-UHFFFAOYSA-N 387.439 4.390 0 40 GIAB CCS[C@H](C(=O)Nc1ccc(N2CCC(N(C)C)CC2)c(F)c1)C(C)C 78481016 IOCZPMMDADUJBT-IBGZPJMESA-N 381.561 4.072 0 40 GIAB CC(C)c1cccc(NC(=O)NC[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1 79101051 DHWQJMNSVBBVRE-IBGZPJMESA-N 379.504 4.023 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc([C@@H](O)c2cccs2)s1 90613603 MAXMIKDMAFCYKR-SFHVURJKSA-N 393.917 4.240 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCCN(c2cncc(-c3ccccc3)n2)CC1 95464260 CIUYCJDXEJVBSW-UHFFFAOYSA-N 392.890 4.150 0 40 GIAB COCCOc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 95956637 HJIMIHQDOHYAFI-UHFFFAOYSA-N 396.468 4.290 0 40 GIAB CC(C)n1c(SC[C@@H]2CN(c3ccccc3)C(=O)O2)nc2ccccc2c1=O 95960312 KRAICUQSFUAMLI-INIZCTEOSA-N 395.484 4.095 0 40 GIAB Brc1ccccc1-c1cnc(COc2ccccc2-c2nc[nH]n2)o1 95974179 AGMGIJNEKNSTNA-UHFFFAOYSA-N 397.232 4.468 0 40 GIAB CC(C)N1CCC2(CC1)CN(C(=O)c1ccc(N(C)C)cc1)Cc1ccccc12 96242413 YTEMUNKFHIJYRL-UHFFFAOYSA-N 391.559 4.151 0 40 GIAB COc1cc(C(=O)Nc2cc(CCc3ccccc3)ccn2)cc(OC)c1OC 97012437 VPHSLKTVYWRWOB-UHFFFAOYSA-N 392.455 4.145 0 40 GIAB S=C(Nc1ccc(Cl)cc1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1 100423654 ZHPFMVTXQHOKHS-IRXDYDNUSA-N 375.925 4.415 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2cccs2)c1 100423740 HHJWKCAQFZAZEO-OALUTQOASA-N 383.517 4.268 0 40 GIAB CC(C)C[C@@H]1CC(=O)N(C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)C1 101377146 ZHYGAOYBBMDLEB-GOSISDBHSA-N 385.552 4.289 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)ccc1Cl 216356597 INKHVPJKHIDJRJ-SFHVURJKSA-N 391.851 4.321 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 216473331 SEUNZQLPCOLZTM-GJZGRUSLSA-N 389.517 4.461 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219372612 QQXSPGUGFWMXBJ-LJQANCHMSA-N 393.487 4.478 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1cc(C)cc(C)c1)CC(C)(C)O2 219550370 DOMNMCNNCSZOKD-OXJNMPFZSA-N 383.488 4.498 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](C)C(=O)NC(C)(C)C 222676331 CRWMHQHZYXOJQH-GOSISDBHSA-N 398.572 4.419 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 222977416 HUQCGTGADBDEAA-SFTDATJTSA-N 392.528 4.351 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 222980854 BEOMKOPCCMQUSI-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223594638 CWHOFFWQEOQSIS-LJQANCHMSA-N 398.572 4.090 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)on3)CC2)c1C 224069384 URZCAKUSJRMQMJ-UHFFFAOYSA-N 379.435 4.060 0 40 GIAB CCOc1ccc(CCC(=O)NCCOc2ccc(CC)cc2)cc1OCC 224394779 NYCAWWRYBGAMPU-UHFFFAOYSA-N 385.504 4.174 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc[nH]2)N1c1ccc(Br)cc1 224484751 GLYZPBRJFYXIBL-SJORKVTESA-N 399.317 4.349 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(Br)cc2N)c(Cl)c1 226359346 RJURGBLBVVRAHC-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB c1ccc(OC[C@H]2CCCO2)c(CN2[C@H]3CC[C@H]2c2cnc(C4CC4)nc2C3)c1 248012856 JMMHCCGJAGNAMZ-JQVVWYNYSA-N 391.515 4.174 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2)C1 260523240 VMTVBAIHIXKTBC-NJDAHSKKSA-N 385.596 4.016 0 40 GIAB O=C(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1 408547141 RUTCJEJVWRMWKG-UHFFFAOYSA-N 385.320 4.320 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 408627110 KGLLMWRXEMCLPU-UHFFFAOYSA-N 397.544 4.123 0 40 GIAB O=C1N/C(=C/c2ccc(Br)cc2)C(=O)N1c1cccc(Cl)c1 409106558 OACCMNAJPPQAFW-RIYZIHGNSA-N 377.625 4.200 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409339272 GNVXMMIKOKLMDO-CQSZACIVSA-N 384.480 4.220 0 40 GIAB O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F 521394162 WLPOYIJMUWDEQY-LBPRGKRZSA-N 393.361 4.178 0 40 GIAB Cc1c(C)n(C2CCCCC2)c2ncn(CC(=O)Nc3ccccc3F)c(=O)c12 585084827 REKSZDZABPBRMS-UHFFFAOYSA-N 396.466 4.098 0 40 GIAB Cc1csc(-c2cccc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c2)n1 585085116 FHPJOXHXPYZKAG-UHFFFAOYSA-N 378.441 4.080 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1 1890238518 KXYJNMGICWTMRE-UHFFFAOYSA-N 398.894 4.227 0 40 GIAB COc1ccc(-c2nnc3c4cnn(-c5cc(Cl)ccc5C)c4ncn23)cc1 2429709 ABJOXIJXCOBXBD-UHFFFAOYSA-N 390.834 4.101 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1c(C)cc(C)cc1C)C1CCCCC1 6382273 KHRQGYWZVQGCPO-HSZRJFAPSA-N 375.553 4.265 0 40 GIAB COc1ccc(CN(CC(=O)N[C@@H](C)c2cc3ccccc3o2)C2CC2)cc1 7662391 CWUZNROMBPZREX-INIZCTEOSA-N 378.472 4.283 0 40 GIAB C[C@H](NC(=O)NCc1ccc(-n2ccnc2)nc1)c1ccc(Cl)cc1Cl 29328610 DURZCJDIMXSDAS-LBPRGKRZSA-N 390.274 4.135 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)c1cc2ccccc2cc1NC(=O)C1CC1 21293696 WZMDIXVNXIZONH-UHFFFAOYSA-N 378.457 4.170 0 40 GIAB O=C(CSCc1ccsc1)Nc1ccc(I)cc1 29631425 XATFYGYDVUMONB-UHFFFAOYSA-N 389.283 4.225 0 40 GIAB Cc1ccc([C@H]2CCCN2C(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1 32754121 ZIBPHTXAKUFQJM-OAQYLSRUSA-N 376.504 4.259 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2CC)cc1 2403493 ZWBUOJKHTOHCCT-UHFFFAOYSA-N 395.532 4.433 0 40 GIAB Cc1ccc(-c2nnc3s/c(=C\c4ccc(-c5ccccc5)cc4)c(=O)n23)cc1 9187890 GSSDJZCXJKXMED-QNGOZBTKSA-N 395.487 4.341 0 40 GIAB Cc1c(C(=O)NCCc2cc(F)cc3c2OCOC3)sc2ccc(F)cc12 53083357 ACHRGNATLISEIZ-UHFFFAOYSA-N 389.423 4.327 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1 643471 XNFGDYCVOIUDTI-UHFFFAOYSA-N 375.490 4.220 0 40 GIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(-c2ccccc2)cc1 712581 PIWSTRDCVHGKTG-NRFANRHFSA-N 399.446 4.133 0 40 GIAB COc1ccc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)c1 27921290 NDMNUHLNHMZBIW-UHFFFAOYSA-N 380.448 4.209 0 40 GIAB Cc1ccc(C(=O)Cn2nc(-c3ccccc3Br)ccc2=O)c(C)c1 57486314 GFUQJQBZNIKZRH-UHFFFAOYSA-N 397.272 4.173 0 40 GIAB O=C(NCc1ccccc1)c1cc(C(F)(F)F)cc(C(=O)Nc2ccccc2)n1 43804521 XHVRZLNYBPEWMO-UHFFFAOYSA-N 399.372 4.283 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc3cc(OC)ccc3n2)c1 26077276 YETDMSRIWPJKCI-OAQYLSRUSA-N 392.455 4.238 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N1CCN(c2cccc(C)c2C)CC1 20048476 KQXPRHQJTPBCKS-QFIPXVFZSA-N 380.532 4.426 0 40 GIAB CCOc1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 27148746 UOHADYJBOFNGHZ-UHFFFAOYSA-N 387.391 4.105 0 40 GIAB C[C@H](OC(=O)C1(c2ccccc2F)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 12536536 HIAQBELSOKPSJD-INIZCTEOSA-N 398.478 4.274 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cc(C)cc(C)c2)N2CCCCC2)cc1 27581839 SXBYGVBGLQZDKO-QHCPKHFHSA-N 380.532 4.334 0 40 GIAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1ccc2c(c1)-c1ccccc1C2 12528831 IGHWFDBVNXGABD-YOFSQIOKSA-N 388.463 4.379 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2 12524841 GQKFGSARCVTWMR-HXUWFJFHSA-N 399.450 4.048 0 40 GIAB O=C(Nc1cccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)c1)c1cccs1 58328927 IJEUETVNLKDCJM-AWEZNQCLSA-N 385.489 4.033 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2ccccc2Cl)sc(C(C)=O)c1C 7971773 PVWMYQHSPNGGEK-UHFFFAOYSA-N 394.880 4.140 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(Cl)cc1F)N1CCCC1 12768723 AJHXAIPOHIPIFJ-GOSISDBHSA-N 376.859 4.055 0 40 GIAB COc1ccc(CN(C)C(=O)c2cccc(NC(=O)c3cccs3)c2)cc1F 12849508 SXCDOGRXEZWUAD-UHFFFAOYSA-N 398.459 4.420 0 40 GIAB CCN(C(=O)CN(C)Cc1nc2ccccc2s1)c1nc2ccccc2s1 12893318 ATERKIDFXQFMJD-UHFFFAOYSA-N 396.541 4.391 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1c(C)nn(Cc2ccccc2)c1C 3499743 VQKLNXZBMIMWIZ-UHFFFAOYSA-N 392.455 4.116 0 40 GIAB Cc1cccc(-n2c(SCc3noc(C)n3)nc3cc(Cl)ccc3c2=O)c1 12944154 FROFUQOMFPYWMJ-UHFFFAOYSA-N 398.875 4.331 0 40 GIAB C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Br)cc1 5018689 IFIVNTZNDCZLAG-LLVKDONJSA-N 394.290 4.340 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12 6154105 FIXCSHFJFFWLTL-UHFFFAOYSA-N 380.407 4.324 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc3nc(C)c(C)nc3c2)c(C)c1 5518732 ZSRRFDQRFFOVLP-KRWDZBQOSA-N 391.471 4.356 0 40 GIAB Cc1cccc(-n2ncc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)c1 6650034 XZMXQJLLXHGOMC-UHFFFAOYSA-N 385.254 4.246 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cc1 5636656 YRYAQRXRZUJRDN-UHFFFAOYSA-N 378.403 4.268 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1O 5675476 UHMZQPYQJDSIFV-SXGWCWSVSA-N 375.833 4.291 0 40 GIAB Cc1c(C)n(CCN(C)C)c2ncn3nc(-c4ccc(C(C)(C)C)cc4)nc3c12 6760671 VJVPEUAHDVGLJM-UHFFFAOYSA-N 390.535 4.222 0 40 GIAB CCSC(=O)Nc1n[nH]c(Sc2ncc(C(F)(F)F)cc2Cl)n1 5718957 XEYQPIDPAFIBMO-UHFFFAOYSA-N 383.808 4.308 0 40 GIAB COCCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1 5905897 HERGBFCRRVKTSP-UHFFFAOYSA-N 389.455 4.158 0 40 GIAB biogenic O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1 7217414 FEYQQXSKAQOUCW-OAHLLOKOSA-N 378.906 4.476 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc2N1CC(C)C 15867693 VWHXHSYVSFZVRD-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1 7596622 JGRPQEVPPSXQQN-UHFFFAOYSA-N 397.862 4.268 0 40 GIAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(Br)s1 9606809 UFJLDDLXGROVKI-UHFFFAOYSA-N 389.654 4.388 0 40 GIAB C[C@H]1Oc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc2N(C)C1=O 19796656 PYRMAGQHPRFJTN-GFCCVEGCSA-N 385.489 4.073 0 40 GIAB Fc1ccccc1-c1cnc2nnc(C3CCN(Cc4ccsc4)CC3)n2c1 306130725 JOBOJAIUUMTCJB-UHFFFAOYSA-N 393.491 4.372 0 40 GIAB O=C(NCc1ccccc1CN1CCCCCC1)Nc1nnc(C2CC2)s1 72281499 AJUDSWNCJYILFT-UHFFFAOYSA-N 385.537 4.113 0 40 GIAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccc(F)cc2)OCCO3)cc1 9584586 CSAXKFNLHDPUJH-UHFFFAOYSA-N 391.398 4.389 0 40 GIAB O=c1[nH]c(CSc2nnc(C3CC3)o2)nc2scc(-c3ccccc3)c12 9514568 HKUZECKLLQHNID-UHFFFAOYSA-N 382.470 4.204 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ccc(Sc3ccncc3)cc2)c1 72311090 OKRLCGWHUHTCGZ-UHFFFAOYSA-N 378.453 4.453 0 40 GIAB CC(C)Cc1nc(CN2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 95347306 MOOKFJLSZZHNHE-SJORKVTESA-N 392.544 4.022 0 40 GIAB O=C(NCc1cccc(OCC(F)(F)F)c1)c1cc(-c2cccs2)on1 60459955 AFXNNPOSTKBORO-UHFFFAOYSA-N 382.363 4.274 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(-c3nc(C)co3)c2)c1C 84794467 AZOFORIRAACICX-UHFFFAOYSA-N 381.432 4.332 0 40 GIAB CC(C)n1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccncc2)CC1 306143188 XVKDPEFJNQLEOW-UHFFFAOYSA-N 388.471 4.050 0 40 GIAB C/C(=C\C(=O)OC[C@H]1CC(=O)N(CCc2ccccc2)C1)c1cccc(Cl)c1 98052898 XUGJZYMKDLSLHW-WPNIOXTASA-N 397.902 4.378 0 40 GIAB CCOc1cccc(CNc2n[nH]c(C)c2-c2ccc3c(c2)OCO3)c1OC 95997213 WYLGOXMYPLMQCS-UHFFFAOYSA-N 381.432 4.133 0 40 GIAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408677973 CHXSSEXVRJCHLO-OALUTQOASA-N 396.874 4.073 0 40 GIAB Cc1cc(C(=O)NC[C@@H](NC(=O)c2cc(C)oc2C)c2ccccc2)c(C)o1 78975813 UBWSQWJQCJQIBP-HXUWFJFHSA-N 380.444 4.007 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N(C)C1CCCCC1 22535218 PHEHAGDYVCZBCK-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB Cc1cccc(C)c1NC(=O)COc1ccc(C(=S)N2CCCCC2)cc1 409237136 JJVCCPSKYSAHHP-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB COc1cc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCO3)ccc1O 35615939 AYFSJEMKGKRICJ-UHFFFAOYSA-N 389.411 4.496 0 40 GIAB NC(=O)[C@H]1CCCN1Cc1cccc(NC2CC(c3ccccc3Cl)C2)c1 509344920 VUJNRQILBKVHKX-QYGXFBIXSA-N 383.923 4.148 0 40 GIAB CC(C)c1ccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 218963491 SLYKQISCLVLRGE-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1 225442716 YAQNOVRQIQRNIK-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB COc1ccc(-c2noc(-c3cc(-c4ccc(C)cc4C)n[nH]3)n2)c(OC)c1 46914170 KFMOLTIUEJHFHR-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225072494 HBQIILVPIMVDNG-OAQYLSRUSA-N 398.572 4.253 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224164385 TYMRTMXDPVULEF-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 44852973 IVVRGOLSTRSIOL-VQTJNVASSA-N 380.532 4.424 0 40 GIAB CCc1cc(NC(N)=S)cc(C)c1NC(=O)c1cccc(Br)c1 45891096 FMHFVPYEHUSOAT-UHFFFAOYSA-N 392.322 4.228 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1cccc(OC)c1 224474880 DGJUIIWTQOFHCS-GOSISDBHSA-N 379.909 4.415 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)C3(c4ccccc4)CCOCC3)ccc21 225179998 MLHAHXLWAJEZST-UHFFFAOYSA-N 396.512 4.331 0 40 GIAB COc1ccccc1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 44903607 BOYSTJFQOFVHTA-UHFFFAOYSA-N 383.469 4.308 0 40 GIAB Cc1nc2n(c(=O)c1C)CN(C1CC1)CN2c1ccc(Oc2ccccc2)cc1 95481433 BMBJBAYLVMCAQI-UHFFFAOYSA-N 388.471 4.184 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccccn2)C12CCCC2 96344112 NERHXANGCVJNRC-OAQYLSRUSA-N 391.515 4.050 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)cc1 257265428 LYPOKOCFSCIRHT-IBGZPJMESA-N 394.446 4.482 0 40 GIAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1 254608060 UGXIXZLBSIFVFE-ILRDRHFLSA-N 384.378 4.120 0 40 GIAB O=C(/C=C\c1cc(F)ccc1F)N1CC[C@@H](c2noc(-c3cccs3)n2)C1 253471099 AZZCVVGOFQJLJQ-ACVFHECNSA-N 387.411 4.106 0 40 GIAB COc1ccc(-n2ccc([C@@H]3[C@H](c4ccccn4)N=C4S[C@H](C)CN43)c2)cc1 260786517 XXXCVYINRMRJNP-GQWLDOHISA-N 390.512 4.470 0 40 GIAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)ccc1OC 260772122 MLWLBRJNQJIOPL-RYGJVYDSSA-N 383.517 4.468 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1cccc(-n3cccc3)c1)CC2 1133094281 WNEZHJULWOEOAE-INIZCTEOSA-N 376.456 4.254 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2cc(-c3nnco3)ccc2C)c1 47320733 FFXKPZNBDPQSGH-UHFFFAOYSA-N 388.221 4.068 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1nc2ccccc2[nH]1 55441886 QBBHFWPDUBYHCU-KUHUBIRLSA-N 392.459 4.037 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccc(C)c(C)c2)on1 72395064 OURBNVJQPNGLKO-ISKFKSNPSA-N 391.515 4.255 0 40 GIAB CCCn1nccc1C(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615126923 OWSHFQWGRQPSRY-JOCHJYFZSA-N 384.499 4.096 0 40 GIAB CCCOC(=O)c1cc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)ccc1Cl 5027428 LODVKLPMWISFBE-DHDCSXOGSA-N 390.848 4.305 0 40 GIAB Cc1cc(C)n(-c2cccc(C(=O)N[C@H](c3ccncc3)c3cccs3)c2)n1 19574735 LALSOBWVOIAHDZ-OAQYLSRUSA-N 388.496 4.465 0 40 GIAB Cc1cc2ncn(CCC(=O)NCCc3nc(C(C)(C)C)cs3)c2cc1C 19661149 BGVYIYPLFZRELS-UHFFFAOYSA-N 384.549 4.156 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(Cl)c(Cl)c1 19983628 QQQUKMALWIIMLR-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB CC(C)Nc1ncc(-c2ccccn2)c(C2CCN(C(=O)C3CCCC3)CC2)n1 12132174 QGBNOQWDDSQSRL-UHFFFAOYSA-N 393.535 4.255 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc(C3CC3)no1)CC2 29454474 KIENXUONODUFFN-FQEVSTJZSA-N 397.500 4.173 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)cc12 3911851 WMRAKUFGPRXNHP-UHFFFAOYSA-N 378.516 4.020 0 40 GIAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c1 4223636 APLVZOVOGFOACB-UHFFFAOYSA-N 393.468 4.217 0 40 GIAB Cc1ccc2nc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)sc2c1 4583398 WILZIYKGZXFDFG-UHFFFAOYSA-N 394.525 4.177 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1 4940376 GRZSTFBHHUSZCW-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB O=C(Cc1cn(Cc2ccccc2)c2ccccc12)NCc1ccc2c(c1)OCO2 9523475 WDONLULFOZFOFQ-UHFFFAOYSA-N 398.462 4.277 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cc(-c3ccsc3)cs2)cc1C 1775972014 SEQKKBYDPNOLCO-UHFFFAOYSA-N 379.528 4.272 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)/C=C/c2ccccc2)CC1 43991093 UNJGJQRYOCHTRZ-VAWYXSNFSA-N 380.557 4.450 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2[C@@H](c2cnn(C)c2)C1 575618330 GZWNXUUTNMZMMA-GOSISDBHSA-N 396.878 4.262 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc(OC)c1OC 40266935 ULVRHQBEZSPOCF-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1 2457432 VGYFEDMTCLKKJL-UHFFFAOYSA-N 395.503 4.079 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c(C)c1 2459163 GFHURFMAAURQRT-SANMLTNESA-N 399.490 4.353 0 40 GIAB CC(C)(C)c1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1 1380797 FYANKAXXGDDMSJ-UHFFFAOYSA-N 380.467 4.345 0 40 GIAB O=C(O[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)c1cccs1 1381250 RWXJRGUBJHXMHO-SFHVURJKSA-N 387.407 4.241 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 2449039 BQFDYFYCLFRASN-GIWBLDEGSA-N 383.463 4.343 0 40 GIAB c1ccc(-c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)o2)cc1 2620863 KGWMQEXYZPOMSB-UHFFFAOYSA-N 375.457 4.487 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1 3364806 AVMJFXULROWLCF-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(F)cc1 3364831 SAODZQBNBHRPPO-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB COc1ccc(NC(=O)c2ccccc2I)cc1Cl 3472237 MGHIYZWTUNRFMS-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB CCOc1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1OCC 3633901 YVVBDCHSSBUFAT-UHFFFAOYSA-N 388.489 4.348 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c1 6681196 IZLOKMXNCRHJMR-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCC(C)C)cc1 6966503 OHLDGAHOUAOECW-UHFFFAOYSA-N 394.544 4.031 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(Cl)cc1 20728384 CTERHWSNHXNQSP-INIZCTEOSA-N 396.834 4.384 0 40 GIAB CS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1Cl 29312089 WDICWXPPOXPHFA-UHFFFAOYSA-N 399.255 4.363 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102175127 XHQLPICLBCPDMP-VFIVLBOOSA-N 395.474 4.376 0 40 GIAB O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 8034549 LYTQJJJAVIZWTD-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB Cc1ccc(CNC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)cc1 33301556 IZJYLXXJSTWEQO-UHFFFAOYSA-N 381.476 4.308 0 40 GIAB Cc1c([C@H](C)NC(=O)COc2cccc(N3CCCC3=O)c2)oc2ccccc12 46650225 KLRFPTINBWVGAN-INIZCTEOSA-N 392.455 4.124 0 40 GIAB CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=S)Nc2ccccc2)cc1 100857981 HOGJMKBPLOOWGV-GOSISDBHSA-N 383.542 4.318 0 40 GIAB Cc1c(C(=O)N2CCc3ccccc32)cnn1-c1ccc(Br)cc1 24771410 PTFYSBMSURTOPT-UHFFFAOYSA-N 382.261 4.146 0 40 GIAB Cc1nn(Cc2cccc(C(=O)N3CCC(C)CC3)c2)c(C)c1Br 27970740 ZRCJQIHROCHYPC-UHFFFAOYSA-N 390.325 4.183 0 40 GIAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cc(F)ccc1F 26790184 PWGJYGVFNDRTPQ-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB CCN(Cc1cccc(NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)c1)C(C)=O 44505886 ATWJKPWHHQWENV-UHFFFAOYSA-N 384.524 4.382 0 40 GIAB CCc1ccc2nc(NC(=O)CCc3nnc(-c4ccccc4)o3)sc2c1 22024642 RGZKHHMDLMLOTL-UHFFFAOYSA-N 378.457 4.480 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCCc2ccccc21 3247576 NSOVODHWEXJAEZ-UHFFFAOYSA-N 385.463 4.419 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NC[C@@H]2CCCO2)cc1 3214526 DSGPLFVWWNYSPO-KRWDZBQOSA-N 398.484 4.074 0 40 GIAB CCn1ncc2c(C(=O)Nc3cccc(OC)c3)cc(-c3cccs3)nc21 12618464 YWLTVUWZJUHDDH-UHFFFAOYSA-N 378.457 4.441 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](c2ccccc2)C(C)C)n(-c2ccc(F)cc2)n1 12754353 IKKJCZCBOXREIF-JOCHJYFZSA-N 380.467 4.245 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2csc(-c3ccsc3)n2)CC1 12795374 OEEMABNAGKVGQE-UHFFFAOYSA-N 399.541 4.428 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(N2CCCC2=O)cc1 3449615 ZMPGMPKATYRYLG-UHFFFAOYSA-N 399.422 4.467 0 40 GIAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CCC4CCCC4)CC3)n2)cc1 13023204 HDYIAYQOSNYLLY-SFHVURJKSA-N 396.535 4.221 0 40 GIAB O=C(/C=C/c1ccc2ccccc2n1)N1CCN(Cc2ccc(Cl)cc2)CC1 13039764 UVCLWIYGZYMQBL-VAWYXSNFSA-N 391.902 4.246 0 40 GIAB COc1cc(OC)cc(-c2nn3c(Cc4ccccc4Cl)nnc3s2)c1 71284767 JFBFBEFJSHAEHF-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB C[C@H](Nc1nc(N2CCOCC2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 4269395 SSRLDXKOPBVFDR-RNXZQOMOSA-N 392.547 4.483 0 40 GIAB COc1cc(NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1ccco1 4487780 LQDXPMOXUQDPHJ-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB O=c1c(-c2ccccc2)coc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc12 14099827 XXCQQGASXZRVII-UHFFFAOYSA-N 396.395 4.367 0 40 GIAB O=C(NCC(F)(F)F)c1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2 14095075 CLAIUMMWEZLGAH-UHFFFAOYSA-N 398.384 4.483 0 40 GIAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21 4553470 CWVFTZHQYCBXRI-QFIPXVFZSA-N 395.842 4.249 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)CCSc2ccccc2)c1Cl 6543078 YXYJPHJRHHKDAM-UHFFFAOYSA-N 399.299 4.361 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(Cl)cc2)cs1 6625880 LMPDFOYNOJIYBT-UHFFFAOYSA-N 386.860 4.416 0 40 GIAB Cc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c(C)c1 6820317 ZOSZZAZNGNFPRZ-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB COc1ccc([C@@H](CNc2cn[nH]c(=O)c2Cl)c2c[nH]c3ccccc23)cc1 15113756 GVYPVEHVCXVOLD-MRXNPFEDSA-N 394.862 4.157 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2cc(C)[nH]c2c1=O 67238307 AGUQLQRYEYCDSO-UHFFFAOYSA-N 398.532 4.126 0 40 GIAB CC1CCN(C(=O)c2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)CC1 408980077 ULZJDYVGYAWTCQ-UHFFFAOYSA-N 385.471 4.492 0 40 GIAB CC(C)(C)OC(=O)/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1F 67340832 NVNNAOGJBCQSHA-SFQUDFHCSA-N 395.427 4.034 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1 7408215 VOUOOSSBLCJFNJ-UHFFFAOYSA-N 393.512 4.473 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1 16031957 CXMRGBPOMQBJIV-SFHVURJKSA-N 390.936 4.447 0 40 GIAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N[C@@H](c1ccccc1)c1cccs1 7867109 AUAVUAKNEWIEBT-IBGZPJMESA-N 398.871 4.215 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2cccc(Br)c2)c(C)n1 8060282 JZDBNXUFYTYZPF-UHFFFAOYSA-N 380.311 4.149 0 40 GIAB O=C(NCc1ccco1)c1ccc(COc2ccccc2Br)o1 27970762 ZYRAZEKFGDPLGO-UHFFFAOYSA-N 376.206 4.144 0 40 GIAB Brc1ccccc1-c1n[nH]c(SCc2cn3ccccc3n2)n1 8215786 APAJVULCJOWHSD-UHFFFAOYSA-N 386.278 4.174 0 40 GIAB Cc1cc(-c2cccc(F)c2)nnc1N1CCC[C@H](C(=O)Nc2ccccc2)C1 78903645 HQTRAZAAGKZMPR-SFHVURJKSA-N 390.462 4.446 0 40 GIAB Cc1cc(NC(=O)C[C@@H]2CCCc3ccccc32)ccc1N1C(=O)CCC1=O 95958852 LXDMSFBRCOYAFX-KRWDZBQOSA-N 376.456 4.097 0 40 GIAB CN(c1ccc(NC(=O)[C@H](c2cccnc2)N(C)C)cc1F)C1CCCCC1 78985130 UNRDAPIHDMRDHH-NRFANRHFSA-N 384.499 4.231 0 40 GIAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 409384374 AODPMYXVHLWFGA-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB Cc1nc(CNC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)oc1C 119426688 RLNLIVHAZIAOOT-JDPPGYRCSA-N 381.314 4.032 0 40 GIAB CCOc1ccc(-c2noc(-c3cc(Cl)c(OCC)c(OC)c3)n2)cn1 544447278 SCTUUJRAPGSPSN-UHFFFAOYSA-N 375.812 4.258 0 40 GIAB Cc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(O)c1 408625746 ZBROQCXATNYUIE-UHFFFAOYSA-N 392.480 4.406 0 40 GIAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1 408629281 UVWWBNYQDGEQNP-UHFFFAOYSA-N 387.911 4.131 0 40 GIAB Cc1nc(CN2CCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cs1 32332853 QRGKNPSGAVKNFS-AATRIKPKSA-N 396.343 4.116 0 40 GIAB COc1ccc(CN2CN=C(c3ccccc3)N(c3ccc(OC)cc3)C2)cc1 38784180 WVQALZQRDHNWGF-UHFFFAOYSA-N 387.483 4.388 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2c(F)cccc2F)cc1 408615103 LULBGEBKOQOHII-UHFFFAOYSA-N 396.393 4.156 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3cc(C)ccc3C)c(=S)o2)c1 409153548 LRWWNQHUWHFAMT-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)cc1OCC 31032704 AHVRRMDTLNICPI-UHFFFAOYSA-N 394.475 4.204 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)c(Br)c(C)c2C)n1 38830320 YCVILERQTCBDOA-CQSZACIVSA-N 377.282 4.484 0 40 GIAB CC(C)[C@H](C)N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 37404164 JJDLSOCNYGDQTH-QMMMGPOBSA-N 389.142 4.421 0 40 GIAB CC[C@H](CNC(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1 32447330 OOIFALWSYRGTBX-QGZVFWFLSA-N 376.422 4.272 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1snnc1-c1ccccc1 36364983 GSLBTQDNMIGFAY-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CCOCC4)c(Cl)c3)cc12 72396073 KFUXZRFFUKGLGD-UHFFFAOYSA-N 397.906 4.247 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)COc1ccc(OC)cc1 38755437 UIHQJXLEJZPADE-KSSFIOAISA-N 377.868 4.090 0 40 GIAB COc1ccc(C(=O)NCc2ccc(F)cc2)cc1COc1ccccc1OC 224248563 OOZIUQXLLZTQPV-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1cccc(OC)c1 224460644 SQFJAVAUXLPECO-JOCHJYFZSA-N 379.456 4.201 0 40 GIAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223061462 VEGQGUWITPAZKJ-HSZRJFAPSA-N 394.559 4.445 0 40 GIAB S=C(NC[C@H]1CCCO1)Nc1cccnc1Sc1ccc(Cl)cc1 225191220 PGRZADNMRUQNNV-CYBMUJFWSA-N 379.938 4.352 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 222845652 UOIVNQVCICJKKV-NSHDSACASA-N 382.243 4.494 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2)no1 225875648 PCYHHULHSJKBNY-INIZCTEOSA-N 391.471 4.041 0 40 GIAB Cc1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1 96112319 IDCNSLDDQZDXCO-GCJKJVERSA-N 392.478 4.102 0 40 GIAB biogenic,in-vitro CCOC(=O)c1cccc(CN(C(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1 95482926 OHMRZXPKQAFSDW-UHFFFAOYSA-N 389.517 4.161 0 40 GIAB CCN(CC1CCN(c2ccccn2)CC1)C(=O)c1ccc(OC)c(Cl)c1 585085764 RQVSWURGIOWLKB-UHFFFAOYSA-N 387.911 4.122 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H]2c2ccc(-c3c(C)noc3C)cn2)c1 257343273 ZSGHPPYTDOHFDV-FQEVSTJZSA-N 377.444 4.339 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ncccc2C)c(OC)c1 639402296 KOCIKUMGRDCKMW-OAQYLSRUSA-N 375.428 4.178 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)N[C@@H](C)C1(c2ccccc2)CCCC1 1269450184 DBQSIOIIVPWKLQ-SFHVURJKSA-N 399.556 4.499 0 40 GIAB CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1 1045664 BGIQFOXWISVDGS-CXUHLZMHSA-N 375.211 4.296 0 40 GIAB CCCC[Sn](CCCC)(CCCC)c1c(C)nnn1C 201496656 AMXAOAHRAINDHZ-UHFFFAOYSA-N 386.172 4.180 0 40 GIAB C[C@H](Cc1ccc2c(c1)OCO2)c1nc2cnccn2c1NCc1cccs1 12113902 KEGOXISWXYZMDH-CQSZACIVSA-N 392.484 4.478 0 40 GIAB CCc1c(C)noc1-c1cnc(NCc2cccs2)nc1-c1cnc(C)cn1 12156507 PZYSEFMMZSESPI-UHFFFAOYSA-N 392.488 4.441 0 40 GIAB CCC[C@@H](NC(=O)c1c(C)oc2ccc(O)cc12)c1ccc2c(c1)OCCO2 12205369 VXHAENBDACBYFC-QGZVFWFLSA-N 381.428 4.489 0 40 GIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CCCOc2ccc(Cl)cc2)C1=O 12931108 FVIXOOPHVJATRO-NRFANRHFSA-N 386.879 4.356 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccncc2)C1 19580525 XOMJKDNXVBCZNB-SANMLTNESA-N 399.538 4.272 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(C)c(-c3ccc(C(=O)O)o3)c2)c1 226355577 JWIFLVWUNAXIPF-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1 7109736 RTHVXQDOCBGDPK-FQEVSTJZSA-N 395.528 4.134 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(=O)c2ccccc2o1 8280175 FRTDFYLNAAKWRW-UHFFFAOYSA-N 387.420 4.422 0 40 GIAB O=C(Nc1ccccc1Cc1nc(C2CC2)no1)c1ccc(C(F)(F)F)nc1 206669221 YURZBKPOTMWYTD-UHFFFAOYSA-N 388.349 4.204 0 40 GIAB O=C(/C=C/c1ccccc1)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43989893 CCMCZMZAHXVZRR-ZHACJKMWSA-N 388.467 4.115 0 40 GIAB COc1ccccc1C(=O)Oc1ccc(Br)cc1Br 642667 UNHOPOQVRSXSNA-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(Cl)cc1 783857 DPNFTSZUABUODU-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB CCOc1ccccc1C(=O)Nc1cccc(C(=O)Nc2cc(C)ccn2)c1 1006503 NSMVWPCFCANLDM-UHFFFAOYSA-N 375.428 4.293 0 40 GIAB c1ccc(-c2ncc(-c3nnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1 1038992 OSVYKJFSFUKVTN-UHFFFAOYSA-N 376.423 4.453 0 40 GIAB CCC(=O)N(Cc1ccccc1OC)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1359488 KLNZGKHQVWGRKB-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB Cc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(Br)cc1F)C3 2118005 IKQYFWZWZJJWDO-UHFFFAOYSA-N 390.208 4.360 0 40 GIAB biogenic CCCCOc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1 2450220 DUTAYJRDFDONIW-UHFFFAOYSA-N 385.489 4.481 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)cc1OCC 3238986 ZSJGGGRYBOPEDH-UHFFFAOYSA-N 385.460 4.403 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)NC1CCCCCC1 3254653 GVSMTZHIFVCCDJ-UHFFFAOYSA-N 380.488 4.109 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 3305255 HPHDTNRWENVHSK-TZMCWYRMSA-N 379.576 4.450 0 40 GIAB CCOC(=O)Cc1csc(SCc2cc(=O)oc3c(C)c(C)ccc23)n1 3363544 DETOFOWOTOENEF-UHFFFAOYSA-N 389.498 4.264 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cccnc2Cl)c2ccccc2)c1 3396792 XJNLGJDIELJUDR-SFHVURJKSA-N 396.830 4.280 0 40 GIAB CCOc1ccc(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 4075215 PSZRFYDFXDEJIF-SFHVURJKSA-N 397.500 4.141 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)CCc2ccccc2)CSC3)cc1 4087544 GMMJSBXNBISPTP-UHFFFAOYSA-N 379.485 4.199 0 40 GIAB COCCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc(OC)cc2)cs1 4169363 BCDJNELOQTVZRS-UHFFFAOYSA-N 386.448 4.251 0 40 GIAB Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 4384581 NKNZOUPSBBNCQV-UHFFFAOYSA-N 382.895 4.465 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)oc1ccccc12 4664094 ATEHBKHGXMXHNG-UHFFFAOYSA-N 383.407 4.325 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)N(C(C)=O)c2ncnn21 4816954 LIGVUTNSAYPHPH-QZTJIDSGSA-N 382.851 4.027 0 40 GIAB Cc1ccc([C@@H](OC(=O)c2cccs2)C(=O)NCCc2ccccc2)cc1 4901487 BCYMLMSHUVVVRF-HXUWFJFHSA-N 379.481 4.314 0 40 GIAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1ccc(Br)cc1 5310203 RLGSTGWMAHAIJH-UHFFFAOYSA-N 397.685 4.105 0 40 GIAB CC(C)Cn1c(S[C@@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1Cl 5535994 NCVWSASPGNUTRD-CYBMUJFWSA-N 386.304 4.316 0 40 GIAB S=c1n(CN2CCCCC2)nc(COc2ccccc2)n1-c1ccccc1 5589988 GGZRKEWISGWXRV-UHFFFAOYSA-N 380.517 4.426 0 40 GIAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1ccc(Cl)cc1Cl 5680375 AHDAEVBEYIRXAK-KRWDZBQOSA-N 381.284 4.339 0 40 GIAB O=C(NCc1ccccc1Cl)/C(=C/c1ccccc1)NC(=O)c1ccccc1 5680394 BGSFJIJBVYFQFN-QNGOZBTKSA-N 390.870 4.427 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C(N)=O)C1 5901954 XUHSZOMSHWBYLU-SSDOTTSWSA-N 397.755 4.307 0 40 GIAB COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccc(F)cc1 6348256 BPCJPDUYJRCYGV-WQRHYEAKSA-N 383.444 4.425 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(Br)ccc1Cl 6859827 ANVWPFQFNFLVGX-UHFFFAOYSA-N 397.656 4.322 0 40 GIAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)c(OC)c1 7033280 PTQRVVMRCMPMDW-CQSZACIVSA-N 379.412 4.041 0 40 GIAB CCCc1nnc(S/C(=C\c2c(OCC#N)ccc3ccccc23)C(=O)O)[nH]1 7342360 VRLGZEVRFCFFDB-ATVHPVEESA-N 394.456 4.031 0 40 GIAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1F 7418365 ZCXMHXOWGKPICI-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(Oc1cccc2cccnc12)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 7929090 QZTSAXFAZADCEF-SFHVURJKSA-N 382.419 4.347 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccccc3N3CCOCC3)ccc2c1 7986089 JDVRSMPHQNAIJV-QGZVFWFLSA-N 390.483 4.427 0 40 GIAB CCOc1ccccc1/C=C/C(=O)N(C)CC(=O)Nc1c(C)cc(C)cc1C 8087127 QOANGOIKGJBIOL-VAWYXSNFSA-N 380.488 4.121 0 40 GIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CC[C@@H]2CCCC[C@@H]2C1 8368678 UAEFGKSFRWURAX-LSDHHAIUSA-N 378.501 4.406 0 40 GIAB Cc1cc(NC(=O)COC(=O)/C=C/c2ccccc2)cc(C)c1Br 8433756 JHWCRJBQWNDBRZ-CMDGGOBGSA-N 388.261 4.261 0 40 GIAB C[C@@H](C(=O)c1ccc(Br)cc1)n1nc(-c2cccnc2)oc1=S 8497219 CIGTVNGFARQSEX-JTQLQIEISA-N 390.262 4.474 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cncn3-c3ccccc3)s2)cs1 9219964 CFKCHCZAILGMIM-UHFFFAOYSA-N 380.498 4.296 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)CC(C)C)c3ccccc3OC)cc2c1 9281460 WZFJZZUYASBSPX-UHFFFAOYSA-N 394.471 4.125 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCCSc1ccccc1)c1ccc(F)cc1 9377767 FUCJAZJDBBGHSK-HXUWFJFHSA-N 383.492 4.337 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3sc(C)nc3C)cs2)c1OC 10144083 FAKDRIAGDKUGSE-UHFFFAOYSA-N 390.486 4.258 0 40 GIAB CCOc1cccc2c(C)nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc12 10157464 GCUQXEZYRHPTAZ-UHFFFAOYSA-N 377.448 4.026 0 40 GIAB Cc1cc(S(=O)(=O)Oc2cccc3cccnc23)ccc1Br 11614005 KPCRMKOZMPJIQQ-UHFFFAOYSA-N 378.247 4.073 0 40 GIAB CSc1nc2n(n1)[C@@H](c1ccc(C)o1)C(C(=O)Nc1ccccc1C)=C(C)N2 12289304 HSYLXDGADSVPDJ-KRWDZBQOSA-N 395.488 4.137 0 40 GIAB Cc1cc(CNC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1F 12759684 JMEVWIFSCUXGIB-OAQYLSRUSA-N 386.467 4.492 0 40 GIAB C[C@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 12763864 CUFNUHNUSHMGCN-HNNXBMFYSA-N 385.895 4.005 0 40 GIAB COc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 12776345 RIGPHOVDGRJUQX-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB Cc1cc(C(=O)N2CCC(c3ccccc3)CC2)c2nc3n(c2n1)CCCCC3 12777163 UKDRCWHUDPDFJJ-UHFFFAOYSA-N 388.515 4.486 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12862367 HKVMWZNXWVDXKP-FYCOFBDGSA-N 387.501 4.323 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c(C)c2c1 12862780 GLKOXMXQNYFALE-UHFFFAOYSA-N 395.455 4.344 0 40 GIAB CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1N 13564040 LQFMFVUOBUBVBZ-UHFFFAOYSA-N 379.254 4.081 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 13633132 DBLQLLVEBLFQHU-MRXNPFEDSA-N 390.439 4.354 0 40 GIAB O=C1Oc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12 13647863 KLWJRRIGFKCMML-ILXRZTDVSA-N 385.441 4.090 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)NCCc1cc(Cl)c2c(c1)OCCO2 14704303 ONRKMPFVJBYTJE-UHFFFAOYSA-N 398.890 4.274 0 40 GIAB CC(C)Cc1nnc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)s1 15586524 FHMXIRCWJUUVJR-UHFFFAOYSA-N 391.884 4.011 0 40 GIAB O=C(NCCc1cccc(F)c1)[C@H]1CCCN(c2nc3ccccc3s2)C1 15936139 UQJAHDDHDJWEFT-INIZCTEOSA-N 383.492 4.011 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 17178171 WSELWIONFJVIQI-UHFFFAOYSA-N 386.451 4.297 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Cl)cc1 18240987 RWANDIDSFNHUPW-ROUUACIJSA-N 383.831 4.239 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1cccc2cccnc12 19238583 BEGTZDUCTOVSBG-UHFFFAOYSA-N 395.572 4.329 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19498639 CNMNEZGRPYHXPF-QFIPXVFZSA-N 384.545 4.065 0 40 GIAB CN1CCc2nc(C3CCN(Cc4cccc(Cl)c4Cl)CC3)ncc2C1 19590719 ODSPOJSZPXADPW-UHFFFAOYSA-N 391.346 4.151 0 40 GIAB O=C(CCCc1ccc(F)cc1)N1CCC[C@H]1c1ccc(-c2cncnc2)cn1 19688959 HTFSDOLAAKZCBN-QFIPXVFZSA-N 390.462 4.364 0 40 GIAB Cc1ccc(C)c(CC(=O)Nc2ccc(I)cc2C)c1 20038902 VJMWBTVUFILJON-UHFFFAOYSA-N 379.241 4.398 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20736620 HBNXQEAZNRRGKI-LJQANCHMSA-N 399.237 4.409 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc2c(c1)C(=O)c1ccccc1-2 26232778 HKELVIVROHRRFY-NRFANRHFSA-N 386.451 4.058 0 40 GIAB Cc1ccc(Cn2ccc(NC(=O)c3ccc(Cc4c(C)noc4C)o3)n2)cc1 28244561 JVINRWFPGRFUQK-UHFFFAOYSA-N 390.443 4.281 0 40 GIAB c1ccc(Oc2cccc(CNCc3cccnc3N3CCOCC3)c2)cc1 30901545 AUVPAXOQWJINSP-UHFFFAOYSA-N 375.472 4.000 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)c3cc(Br)ccc3O)c2)n1 31801415 XQEWOJJPSGMTFI-UHFFFAOYSA-N 384.233 4.172 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3C[C@H](C)c4ccccc43)s2)cs1 32603724 KOZXIHCBHVLJFT-NSHDSACASA-N 376.528 4.492 0 40 GIAB Cc1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)s1 32609648 MQBDNCNWPVNDFN-UHFFFAOYSA-N 394.269 4.455 0 40 GIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1COc2ccccc2O1 32903941 RUFIQSSUIIWOQL-CNRHNARDSA-N 397.474 4.240 0 40 GIAB CC(C)(C)c1ccc(O[C@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)cc1 35682887 ZUWYSLHGUGAAGY-IBGZPJMESA-N 382.504 4.406 0 40 GIAB OC1=Nc2c(ncn2-c2ccc(Br)cc2)[C@@H](c2cccc(O)c2)C1 36358002 FXCUPIHHMPVKJK-OAHLLOKOSA-N 384.233 4.464 0 40 GIAB CC[C@@H](C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1)n1nc(C)cc1C 36752590 TVUVHIUHWUHSRN-KRWDZBQOSA-N 394.504 4.013 0 40 GIAB O=C(NCCc1csc2nc(-c3ccccc3F)nn12)Nc1cccs1 38669058 LKMVYJJUKNTAAU-UHFFFAOYSA-N 387.465 4.023 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N(C2CC2)c2nc3ccccc3n21 39964144 NASWILVRGKHAFH-GOSISDBHSA-N 394.862 4.077 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1 40119227 AVNMXPBSOSOLLC-UHFFFAOYSA-N 383.521 4.212 0 40 GIAB C[C@H]1Cc2cc(CN(CCCn3ccnc3)Cc3ccccc3F)ccc2O1 43277865 IFWBOHUNBMDNKM-SFHVURJKSA-N 379.479 4.438 0 40 GIAB Cc1cccnc1NC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 45875306 FOPITUVOTWCLGI-UHFFFAOYSA-N 388.393 4.393 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)Nc1ccccc1F 49025990 UJGAUJHDBLILRK-UHFFFAOYSA-N 383.202 4.344 0 40 GIAB O=C(COC(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1Cl 51356401 XCWXIQKUGABHRS-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB C[C@H](c1ccccc1)n1cnn(CN2CCO[C@H](c3ccc(F)cc3)C2)c1=S 54453461 HJXLJUJVEZSLPP-UZLBHIALSA-N 398.507 4.193 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)n[nH]2)cc1 57477252 LIDHLAIHYCHLKL-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB Cc1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)[nH]c2c1C(=O)CCC2 57778867 NWKGONMSECWZBL-UHFFFAOYSA-N 383.448 4.281 0 40 GIAB CCOC(=O)[C@H](NC(=O)Cc1ccc(C)c(OC)c1)c1cccc2ccccc12 58027079 GKRUYZJUEFALET-HSZRJFAPSA-N 391.467 4.120 0 40 GIAB Cc1cc(C(=O)N2CCC(Nc3ccccc3Cl)CC2)c2c(C)noc2n1 58310184 FLWAODHVFZUQSF-UHFFFAOYSA-N 384.867 4.210 0 40 GIAB Cc1cc(C(=O)OCc2csc(-c3cccs3)n2)ccc1N1CCNC1=O 64084191 DLLPPBGFHDRIAC-UHFFFAOYSA-N 399.497 4.067 0 40 GIAB Cc1cn2cc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)ccc2n1 65512064 HXINKSZKILXTPA-UHFFFAOYSA-N 376.416 4.079 0 40 GIAB COc1ccc(CNc2ncc(-c3cc(C)no3)c(-c3ccc(C)nc3)n2)cc1 72337266 ZLKABSUVNRVAEX-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCN(C(=O)c3cscn3)C2)n1 72362652 IAVYPKPFQKBRJV-CQSZACIVSA-N 398.463 4.193 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@]21C(=O)N(C)c2c(Cl)cc(Cl)cc21 72405207 XWSOIYKWVJLXFG-QGZVFWFLSA-N 379.247 4.025 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1SCC(O)=Nc2c1c(O)nn2C(C)C 79473487 RMLLRPTVFGHLSQ-GOSISDBHSA-N 397.504 4.396 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CNCCc2ccccc2Br)CC1 89212588 YKVZTAJDBNJJAP-UHFFFAOYSA-N 397.357 4.228 0 40 GIAB NC(=O)c1ccc(C(=O)N[C@H](c2ccccc2)[C@@H]2CCCc3ccccc32)s1 89826085 OASSQXGHIQZKLH-WIYYLYMNSA-N 390.508 4.438 0 40 GIAB Cc1cc(N[C@@H](Cc2ccccc2)C(F)(F)F)n2nc(C(F)(F)F)nc2n1 95421467 QRQZDRJQNRXMGE-NSHDSACASA-N 389.303 4.037 0 40 GIAB O=C(NCCCc1nnc2ccccn12)c1ccc(-c2ccccc2Cl)o1 95479294 DCPAZRMBMVRTAX-UHFFFAOYSA-N 380.835 4.005 0 40 GIAB COc1ccc(-n2ncc3c2N=C(O)CS[C@@H]3c2ccc(C(=O)O)cc2)cc1 95480415 SBHOTQZGMZSESO-GOSISDBHSA-N 395.440 4.003 0 40 GIAB COCCN(C)C(=O)c1ccc2onc(-c3coc(-c4ccc(C)cc4)n3)c2c1 96154311 FPAIETYLHJOVPY-UHFFFAOYSA-N 391.427 4.177 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)OC 96384710 PBMDCXVJWNZWDC-QHCPKHFHSA-N 375.468 4.409 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@@H](C)c2ccc3c(c2)CC(=O)N3)s1 97011595 ZANRMYYAJQJEDC-ZDUSSCGKSA-N 392.484 4.496 0 40 GIAB Cc1cc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)n(-c2ccc(Cl)cc2)n1 97076303 VCEATFAUTVVATI-INIZCTEOSA-N 398.825 4.038 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1 98212261 CNQBRPYRQAXESN-LJQANCHMSA-N 377.444 4.042 0 40 GIAB COc1ccc(-c2c(C)nn3c(O)c(Cc4ccccc4)c(C)nc23)cc1OC 101731894 RDAWUVVPJQJCLR-UHFFFAOYSA-N 389.455 4.327 0 40 GIAB O=C(Nc1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C1 107798595 OLHPGDQMWKWTJM-YJBOKZPZSA-N 375.394 4.054 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 222526654 UJJUFZADYJKMHU-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590216 GFEYHABLQHPKEU-PZDALLCQSA-N 375.881 4.039 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222921416 BBCXZAGIHKNSOB-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 222962104 RMDFROVERXXEPI-HSZRJFAPSA-N 388.511 4.326 0 40 GIAB COc1ccc(CCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C 223205243 OQRBDRAJTWFVIU-UHFFFAOYSA-N 399.878 4.298 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224227006 WOGJHNIGKAFAOD-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCc1cccc(CN2CCCCC2)c1 224685727 FQQNZCRAKCKIQZ-NRFANRHFSA-N 396.531 4.155 0 40 GIAB CCOc1cccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)c1 225773098 DMXFCRRNFWXYSF-UHFFFAOYSA-N 399.560 4.045 0 40 GIAB COc1ccc(NC(=O)CCc2nc(-c3cccc(F)c3)no2)cc1Cl 225800357 HDVFHMHDPQAVCZ-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1ccco1)C1(c2cccs2)CCCC1 244955866 GCTXQBVHSBRDRL-FQEVSTJZSA-N 387.526 4.267 0 40 GIAB O=c1c(=Cc2cccc3ccccc23)sc2nc(-c3cccc(Cl)c3)nn12 254821552 UVUXBMSHJASJGH-UHFFFAOYSA-N 389.867 4.172 0 40 GIAB CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccccc1Cl 260483360 KRHPBQUWQLJKPX-XEZPLFJOSA-N 390.940 4.015 0 40 GIAB CN1CCN(Cc2cccs2)C[C@@H]1c1nnn2cc(-c3ccsc3)ccc12 306131640 KKVBCBBWTNXXKJ-LJQANCHMSA-N 395.557 4.008 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408584874 WCJPWRJVEOAOST-UHFFFAOYSA-N 395.912 4.227 0 40 GIAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)Cc3ccccc3)C(=O)O2)cc1 408843512 NKYBVRXQQXKJFY-LTGZKZEYSA-N 397.430 4.488 0 40 GIAB O=C(NCC(C1CC1)C1CC1)C1CCN(c2noc3ccc(Cl)cc23)CC1 556382554 XKYAPGWOMVKICG-UHFFFAOYSA-N 387.911 4.250 0 40 GIAB Cc1cccc(CO[C@H]2CSC3(C2)CN(Cc2cccc4[nH]ccc24)C3)n1 585105315 SVQDYYZPMLKHBD-LJQANCHMSA-N 379.529 4.148 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCOCC1)c1ccccc1Br 618255332 BAPLZGIIDXFOLS-INIZCTEOSA-N 380.307 4.408 0 40 GIAB C[C@@H](CC(=O)N[C@H]1C(=O)N(C)Cc2ccccc21)c1ccc(C(F)(F)F)cc1 623274924 YGFWWKNGRZNXMZ-ORAYPTAESA-N 390.405 4.029 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 683921204 NSLVZFAPELGNAE-MRXNPFEDSA-N 391.349 4.004 0 40 GIAB CC[C@@H]1CCCC[C@H]1CNC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1229283205 LOIYUTFTEJNSCZ-MSOLQXFVSA-N 392.588 4.009 0 40 GIAB CC(C)c1ccccc1Nc1ccc(C(=O)N2CC[C@@H](c3nncn3C)C2)cc1 1644724371 QQYLTIUWEBYYGP-GOSISDBHSA-N 389.503 4.312 0 40 GIAB CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(OC)cc1OC 645472 BPRQLHKEHADPED-UHFFFAOYSA-N 382.416 4.181 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 664290 IEGOXXDQALLUCR-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB CCOC(=O)c1nnsc1NCCc1c(C)[nH]c2c(C(F)(F)F)cccc12 1417146 VBLHGRTXKCWPNH-UHFFFAOYSA-N 398.410 4.178 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2391124 FGRLJFZYPMGWAP-ZDUSSCGKSA-N 392.434 4.498 0 40 GIAB CCCSc1nc(NCC(OC)OC)c2c3c(sc2n1)COC(C)(C)C3 2428162 PEEWFHVKSHMHSV-UHFFFAOYSA-N 397.566 4.076 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2630645 NVTFUQZWKKOQJE-UHFFFAOYSA-N 394.393 4.193 0 40 GIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(F)c(F)c1F 3235440 RGSLAEOUNOCMCJ-UHFFFAOYSA-N 378.133 4.206 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 3479025 VVRWVZZWFQHFPV-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C)c2)cc1OC 3562181 DOUZUMYQRQHOQY-WEVVVXLNSA-N 376.250 4.427 0 40 GIAB CCN(CC)CCN(C(=O)c1ccco1)c1nc2c(F)cc(F)cc2s1 4359505 AWVOCJBDZLSOND-UHFFFAOYSA-N 379.432 4.156 0 40 GIAB O=C(c1ccco1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 4360808 GGAATWIJQNYUBI-JOCHJYFZSA-N 386.407 4.278 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)C)cc1 4815110 CEYBIJHEYIQOEC-WOJBJXKFSA-N 376.460 4.010 0 40 GIAB CC(C)Cc1c(C(C)C)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O 4902834 JLDSEZGYUXLLGY-UHFFFAOYSA-N 393.940 4.476 0 40 GIAB CC(=O)c1c2c(cc3c1C[C@]1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCC4)CCC2 5713044 BXROPVDEWARMDH-SANMLTNESA-N 386.491 4.449 0 40 GIAB CCCCCn1c(O)c(C(=O)Nc2ccc(Cl)cn2)c(=O)c2ccccc21 5826140 AZUQTTOHQSTJBC-UHFFFAOYSA-N 385.851 4.198 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(C(F)(F)F)cc1)CC3 6049211 YJBFVIPAXQNDIG-FMIVXFBMSA-N 386.329 4.058 0 40 GIAB COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 6082726 MLHPAOWOKGIDNG-UHFFFAOYSA-N 391.876 4.333 0 40 GIAB Cc1ccc(CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 6204565 ZBNFIVSHSFQZQE-INIZCTEOSA-N 380.517 4.215 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(Cl)c1 6251123 MPQCFOOWJICPDT-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 6649520 LJKQKERCVDYWGG-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB CNc1nnc(SCc2csc(N(C(C)=O)c3ccccc3F)n2)s1 7102614 VYQKPLZXZJEMBF-UHFFFAOYSA-N 395.510 4.152 0 40 GIAB COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccccc1C(F)(F)F 7428439 HDFNQNASQKIADL-UHFFFAOYSA-N 379.787 4.477 0 40 GIAB CCOc1c(Br)cc(Br)cc1CNCc1ccco1 7523760 WQFQJOKHARBSDD-UHFFFAOYSA-N 389.087 4.493 0 40 GIAB CCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccc(Cl)cc1 7602484 KFGUJGCLBCAKPA-UHFFFAOYSA-N 393.274 4.306 0 40 GIAB COc1ccccc1CNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12 7604373 QSSSGNGJYBZDJS-UHFFFAOYSA-N 384.435 4.114 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)COc3ccccc3F)n2)cc1 7973768 ZGXHDPANNUBQLH-UHFFFAOYSA-N 386.448 4.156 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccccc1C 8415929 WOOWPVPRSYCKEY-UHFFFAOYSA-N 396.487 4.020 0 40 GIAB N[C@H](CSC1(c2ccc(F)cc2)c2ccccc2-c2ccccc21)C(=O)O 8627796 DCRGHKLXVWULPR-HXUWFJFHSA-N 379.456 4.243 0 40 GIAB CC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)cc1 8738719 PKRZKZUFLFSPHV-UHFFFAOYSA-N 381.457 4.484 0 40 GIAB COCCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccc(Cl)cc1 8744340 VAFWGZOBYGEYPF-LJQANCHMSA-N 397.862 4.146 0 40 GIAB O=C(NCc1ccco1)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1 9240004 IWGCQSWRADXWQI-UHFFFAOYSA-N 383.351 4.308 0 40 GIAB CC(=O)Nc1ccc2c(COc3ccc(C(F)(F)F)cc3)cc(=O)oc2c1 10451075 YQWCJVCMNWXBOV-UHFFFAOYSA-N 377.318 4.349 0 40 GIAB COc1ccc(-c2cc([C@H]3CCCCCN3C(=O)c3cc(C)no3)no2)cc1 12185325 SRIKUPZDHZBZCR-GOSISDBHSA-N 381.432 4.404 0 40 GIAB CC(C)CC(=O)Nc1ccc(-c2csc(CC(=O)NCc3ccco3)n2)cc1 12738222 IHMUIRYHDDBHGJ-UHFFFAOYSA-N 397.500 4.247 0 40 GIAB Cc1ccccc1SCC(=O)Nc1ccccc1I 12786817 JLILZEVNIREQLQ-UHFFFAOYSA-N 383.254 4.330 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(Br)ccc1Cl)Cc1ccccc1 12798898 MFRAURFGDVVZOH-HNNXBMFYSA-N 395.728 4.005 0 40 GIAB CCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccccc1 12804165 MEKKHOLDMISGLI-HXUWFJFHSA-N 380.488 4.038 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N1CCC[C@@H]1c1nnc2ccccn12 12996000 CVDIZNGSIKXYNE-HXUWFJFHSA-N 398.466 4.139 0 40 GIAB Cc1csc2nc(COc3ccc(NC(=O)C4CCCCC4)cc3)cc(=O)n12 13368383 HNFYUEZIAMHIGN-UHFFFAOYSA-N 397.500 4.162 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CC(C)(C)C)s3)CC2=O)c1 13944374 ZYKNLYVAYINAHF-AWEZNQCLSA-N 386.521 4.050 0 40 GIAB C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2Cl)OCO4)N3)C1 17086053 KNODGZDUZBWMBR-PWJLMRLQSA-N 376.865 4.109 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCC2)c(C)c1 17250032 BXAUDZXFPYPTNH-UHFFFAOYSA-N 396.516 4.402 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1nnc(-c2cccs2)o1 19374136 FDNMNIHSQAJDNJ-UHFFFAOYSA-N 375.453 4.324 0 40 GIAB COc1ccc(Cl)c(NC(=O)[C@@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)c1 20717101 DVKBEQLBQBIKLA-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3Br)CC2=O)cc1C 21450550 AVPKULKJFURDJS-CQSZACIVSA-N 387.277 4.058 0 40 GIAB COc1ccccc1N1C[C@H](C(=O)N[C@H](C)c2cccc3ccccc23)CC1=O 22459332 SXQOZUXXIYFPIB-SJLPKXTDSA-N 388.467 4.079 0 40 GIAB Cc1ccc(-c2ccc(=O)n(Cc3nc(-c4cccc(Cl)c4)no3)n2)cc1C 23126879 YVZOPQUDDZSJGV-UHFFFAOYSA-N 392.846 4.279 0 40 GIAB O=C(CCCc1nc2ccccc2s1)Nc1ccc(CN2CCOCC2)cc1 23990072 ZMEKVZIVDHBABP-UHFFFAOYSA-N 395.528 4.090 0 40 GIAB CC(C)CCNC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1 28227401 KVRUPBODJFXHHI-UHFFFAOYSA-N 396.251 4.094 0 40 GIAB NC(=O)c1cccc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)c1 28500872 SWABNXLUCNKDRW-UHFFFAOYSA-N 396.393 4.230 0 40 GIAB COc1cccc(Cn2nc(C)c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C)c1 32609753 PYCKTILSOOOKEW-NHCUHLMSSA-N 375.472 4.299 0 40 GIAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2ccc(Cl)cc2)cc1 32611876 KHCMAEYKXPDDTI-UHFFFAOYSA-N 388.880 4.180 0 40 GIAB COc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1OCc1cscn1 32779950 JJWLMUBLRPHMFA-UHFFFAOYSA-N 380.469 4.472 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cc1 32817221 YDEQRSTUZVDGDK-UHFFFAOYSA-N 389.377 4.471 0 40 GIAB C[C@H]1CCCCN1Cc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1 32930261 GQRITRLGKPSRHE-SFHVURJKSA-N 390.531 4.186 0 40 GIAB Cc1ccc(C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)s1 32931135 DGLXKSYAUCJNLW-HNNXBMFYSA-N 396.434 4.169 0 40 GIAB O=C(NCCc1ccc(N2CCCCC2)cc1)c1cc(Cl)c2c(c1)OCO2 32932433 XYRGGXOUZKWUJC-UHFFFAOYSA-N 386.879 4.032 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)NCc1ccco1 35289679 GGXSLTNLBDKZMO-UHFFFAOYSA-N 395.459 4.225 0 40 GIAB O=C(NCc1ccccc1-n1cccn1)c1cc(C2CC2)nc2onc(C3CC3)c12 36617469 WQKBMKCMYOUDNZ-UHFFFAOYSA-N 399.454 4.093 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)c1 38834757 IWKQOKOKKGNCML-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1cccc(C(F)(F)F)c1 39963292 XYWBZOJVFZPBJF-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB C[C@H]1CC(=O)c2c(OCC(=O)N(C)Cc3nc4ccccc4s3)ccc(F)c21 40068623 KOKAARDKPDBNDM-LBPRGKRZSA-N 398.459 4.163 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1F 40104536 OLLLKJHXGKJENB-UHFFFAOYSA-N 384.354 4.108 0 40 GIAB O=C(NCCCc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 42646438 HYTCZHNIUWCURM-UHFFFAOYSA-N 384.785 4.046 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)nc(N2CCC(C)CC2)n1 44169230 DYVFTCZAUXWMQV-UHFFFAOYSA-N 388.899 4.001 0 40 GIAB CCOc1ccccc1CNC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 44919952 CTYMRIQNGDGGKM-IBGZPJMESA-N 386.923 4.267 0 40 GIAB CC(C)(C)OC(=O)N(CCCNC(=O)Nc1ccccc1)Cc1cccnc1 47671880 LZKYXQMGIOTWRL-UHFFFAOYSA-N 384.480 4.031 0 40 GIAB O=C(NC1CCCCCC1)c1snc(-c2ccccn2)c1NC(=O)C1CC1 49007814 PRGGAKLHNBKOMU-UHFFFAOYSA-N 384.505 4.006 0 40 GIAB Cc1nc(NC(=O)[C@H](C)OCC(F)(F)F)sc1Cc1ccc(F)cc1 55584596 GKFPCDAHIXRILC-JTQLQIEISA-N 376.375 4.087 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccccc1 57315266 MNEBVQFWLBUAIV-MRXNPFEDSA-N 391.446 4.367 0 40 GIAB Cc1cccn2cc(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)nc12 65492677 SJVDVKZRNCDZCH-UHFFFAOYSA-N 379.847 4.415 0 40 GIAB Cc1cnc(Nc2cc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)s1 72383459 YIVWNLDQXLWVQQ-AWEZNQCLSA-N 389.525 4.175 0 40 GIAB CC(C)n1ncc2c(-c3ccc(Br)s3)c3sc(=O)[nH]c3nc21 79483987 UTSSYQXCGLNYTQ-UHFFFAOYSA-N 395.307 4.406 0 40 GIAB O=S(=O)(Cc1cc(F)ccc1F)N(Cc1ccoc1)Cc1cccs1 90612221 MUXWLHWKNLBLGR-UHFFFAOYSA-N 383.441 4.152 0 40 GIAB CC[C@H]1CN2CCC[C@@H]2CN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1 95416228 WQYVKMTWYWANPX-DLBZAZTESA-N 375.488 4.238 0 40 GIAB CCNC(=O)N1CCc2ccc(NC(=O)[C@@H](C)CSCc3ccccc3)cc21 95430954 BNIQQOODWDSPBS-INIZCTEOSA-N 397.544 4.287 0 40 GIAB COc1cccc(-n2cnc3c2[C@@H](c2ccc(O)c(OC)c2)SCC(O)=N3)c1 95474611 ZEUYCYYTGRZJGH-LJQANCHMSA-N 397.456 4.019 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccco3)CC2)c2ccccc21)NC1CCC1 96052740 KSAWVFJFLNCKQG-SFHVURJKSA-N 378.516 4.360 0 40 GIAB COc1ccc2c(c1)c(C(=O)NCCc1nc3ccccc3[nH]1)cn2C(C)C 96117735 QNWOZBMRXPPUBA-UHFFFAOYSA-N 376.460 4.080 0 40 GIAB COCc1cc(C)nc2sc(-c3nnc(-c4cccc(OC)c4)o3)c(N)c12 96336491 BXXMLYRJSZDKGE-UHFFFAOYSA-N 382.445 4.059 0 40 GIAB CC(C)Oc1ccc(-c2nc(C(=O)N[C@@H]3CCO[C@@H](C4CC4)C3)cs2)cc1 97142661 WQEILGQDNORANM-VQIMIIECSA-N 386.517 4.285 0 40 GIAB O=C(Nc1nc(C(F)(F)F)cs1)N[C@@H](CN1CCCC1)c1ccccc1 97307872 DKHZGGXILTWMHP-ZDUSSCGKSA-N 384.427 4.121 0 40 GIAB O=C(c1cnn(-c2ccccc2Cl)c1)N(CC(F)(F)F)c1ccccn1 154690383 XBPCGAQDTCWPSU-UHFFFAOYSA-N 380.757 4.130 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cc1 170564495 PIMNKASMFZHCEX-MRXNPFEDSA-N 376.460 4.337 0 40 GIAB CC[C@@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(OC)c1 222712421 HNEGQMSEOCVBIY-QGZVFWFLSA-N 377.481 4.344 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 222902942 AHHHTSOBKDLKFZ-MRXNPFEDSA-N 385.489 4.177 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 222993400 PJGMGGWHKCRCSU-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 223269867 ARMLEPYRVQEEQF-OAQYLSRUSA-N 396.531 4.096 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C 223296537 HZFKYOFRWIUODA-INIZCTEOSA-N 391.533 4.484 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 223759255 BYFNTKTYHLYLDS-SFHVURJKSA-N 396.531 4.102 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223976141 CXVNUJPHFKWQHW-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 224080126 LQRUJAKSFRHDGN-SFHVURJKSA-N 398.522 4.317 0 40 GIAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 224330479 JCSIJAXBTGFCNL-RTWAWAEBSA-N 376.529 4.468 0 40 GIAB Cc1ccc(CSCCNC(=S)Nc2cccc(N3CCCC3=O)c2)cc1 225294433 LOEFFRCINVUOMX-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCOC2CCCCC2)c(C)c1 225618025 ZZNYTLMQRQFGMI-UHFFFAOYSA-N 378.538 4.198 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCC[C@H](C)C1 225853339 MDQSKKBKEZNXDQ-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB COc1ccc(-c2nnsc2C(=O)NCc2cccc3ccccc23)cc1 225887273 CRPXFIMNLFODFA-UHFFFAOYSA-N 375.453 4.297 0 40 GIAB O=C(NCc1cncc(-c2cccs2)c1)c1cc(-c2ccc(F)cc2)n[nH]1 238921685 UAGNLOXETGMSLL-UHFFFAOYSA-N 378.432 4.269 0 40 GIAB COC1CCN(c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1 252502860 UVXBCOJLIRTNFJ-UHFFFAOYSA-N 392.421 4.251 0 40 GIAB CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccccn1 257332321 XWTAXHOCANOKAZ-LYVDORBWSA-N 389.543 4.170 0 40 GIAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)S1 260769300 LLKDZNAIGMDENH-VOBQZIQPSA-N 376.485 4.167 0 40 GIAB O=S(=O)(NCc1ccc(-c2ccoc2)cc1)c1ccccc1Br 390831346 RIOALAHORTXREL-UHFFFAOYSA-N 392.274 4.188 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccc(C)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 408563056 IAVMSSWYAXUFTP-SFHVURJKSA-N 396.796 4.458 0 40 GIAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccc(O)c(Br)c1 408806193 BCLLLTRJHPVGTB-UHFFFAOYSA-N 394.245 4.057 0 40 GIAB C[C@@]1(O)CCN(Cc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514289809 HQNJNDKPTCZPAV-SONWIMMPSA-N 392.543 4.060 0 40 GIAB biogenic,in-vitro O=C(NC[C@H](O)c1ccc(-c2cccs2)s1)Nc1ccc2c(c1)OCO2 585148138 PSCDOAZVYDHUPM-LBPRGKRZSA-N 388.470 4.060 0 40 GIAB Cc1cccnc1Nc1cc([C@H]2CCCN(C(=O)/C=C/c3cccnc3)C2)ccn1 585291794 CWDKCIZBWNQPBT-SHBDEGQCSA-N 399.498 4.343 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N(C)Cc2c(F)cccc2Cl)CC1=O 612743412 PMUBLZRGASJYMU-GOEBONIOSA-N 388.870 4.047 0 40 GIAB O=C(c1coc(-c2cccnc2)n1)N1CCC[C@@]1(c1ccccc1)C(F)(F)F 622848227 PGKZNMJEPAFPOM-LJQANCHMSA-N 387.361 4.430 0 40 GIAB CO[C@H](c1nc(-c2ccnc(Oc3ccccc3Cl)c2)no1)[C@@H]1CCOC1 664764542 FRCXWJVWLMMCME-DYVFJYSZSA-N 387.823 4.301 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC1CCCC1 790120 GHSAPQNYPSAPCA-UHFFFAOYSA-N 390.512 4.357 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 1664912 FNVGFAUPZCPJLV-UHFFFAOYSA-N 389.883 4.483 0 40 GIAB Cn1c(Cn2cnc(Cl)c2Cl)nnc1SCc1ccc(Cl)cc1 2158526 SXNXVTXKXUKWCD-UHFFFAOYSA-N 388.711 4.312 0 40 GIAB CCCSc1nc(NC[C@H](C)O)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2220569 UEKUOTBUUGJRAZ-VOJFVSQTSA-N 381.567 4.228 0 40 GIAB COc1ccc(CNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC 2555600 HOWSVGQZJGOWSP-UHFFFAOYSA-N 386.835 4.251 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1c(-c3ccccc3Cl)noc1C)OCO2 2562158 GUSAQKKVFNYVDW-UHFFFAOYSA-N 398.802 4.487 0 40 GIAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1cccs1 2647708 AWGRHYBMHDIBBO-UHFFFAOYSA-N 383.313 4.481 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c1 3218258 VHLHRWGQDWPQBP-UHFFFAOYSA-N 393.464 4.316 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccccc1Cl 3507279 ZCDMYEBBVPNZAP-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3546065 ATJUHVXLGBHEAR-LBPRGKRZSA-N 383.366 4.427 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1 4275318 RTLDGAPOAFELMA-UHFFFAOYSA-N 397.275 4.159 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2N2CCCCC2)cc1 4353948 IAFOLQNLBIQZHC-UHFFFAOYSA-N 396.516 4.038 0 40 GIAB CCOc1cccc(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 4554817 DWEZVFJQBYLGGO-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4683715 DGABKXLVXPYZII-VDMUPYQOSA-N 392.580 4.478 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccco2)c2oc(Cc3ccccc3)nc2c1 4770626 DYDMHNRRJLZEME-UHFFFAOYSA-N 376.368 4.051 0 40 GIAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1C 4973334 JSOJXDXXRVIHJC-UHFFFAOYSA-N 389.411 4.224 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 5222927 ZKLZCMQXUKTDDW-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1cc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(C)s1 5320578 BTLCSLCMJUYZMG-UHFFFAOYSA-N 377.512 4.493 0 40 GIAB COc1ccc([C@H]2C(=O)N(c3ccccc3C)CC(=O)N2c2ccccc2)cc1 5452152 GBUIGEMIMAGBLJ-QHCPKHFHSA-N 386.451 4.125 0 40 GIAB CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccccc2Cl)CC1 6026470 ZEGYAKYRTUNJHJ-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 6386314 KCYCHIUFISYBJJ-UHFFFAOYSA-N 375.881 4.124 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 6559905 SHANKINSKOTDDV-WMLDXEAASA-N 381.501 4.432 0 40 GIAB Cc1c(CC(=O)NC(C)C)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 6764472 KCFKKWCMGWXRSB-UHFFFAOYSA-N 383.488 4.196 0 40 GIAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2Cc2ccccc2)Oc2ccccc21 6905283 LUPFIKAKAYRPFQ-QHCPKHFHSA-N 386.451 4.030 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C(=O)Nn3c(C)ccc3C)cc2)c1 7338208 XGBNXAVZZDHMBO-SFHVURJKSA-N 391.471 4.203 0 40 GIAB CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1C1CC1 7618553 FPVHXMUBSZJCHG-CYBMUJFWSA-N 388.562 4.185 0 40 GIAB COc1cc(C(=O)OCc2cc3ccccc3nc2Cl)cc2c1OCCO2 7699113 DINYELZBMLCJMB-UHFFFAOYSA-N 385.803 4.025 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC(C)CC2)ccc1OCc1c(C)noc1C 7982931 ZOQHRIAVSVGKSS-SOFGYWHQSA-N 384.476 4.151 0 40 GIAB CC(C)N(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)C(C)C 8037099 IFQIJRLEFDEIBW-UHFFFAOYSA-N 378.321 4.274 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])C(C(=O)OC)=C2C)cc1 8085680 CIDTYAWZWRNCCI-AQTBWJFISA-N 392.411 4.034 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1 8310343 OETGULSWHIYZDN-SFHVURJKSA-N 386.879 4.277 0 40 GIAB C[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Cl)cc1 8315035 ISLNYEYBVCTOKK-ZDUSSCGKSA-N 397.858 4.191 0 40 GIAB Cc1cc(C(=O)CSc2nnnn2C2CCCC2)c(C)n1Cc1ccccc1 8389149 DQCSGQWRGMOCAT-UHFFFAOYSA-N 395.532 4.230 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2NC1=O 9514707 CSQBQYOZEFVAAK-ZDUSSCGKSA-N 399.406 4.467 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc(C3CC3)nc3ccccc23)c(C)c1 9738928 OGWWXYYWRUFQLD-UHFFFAOYSA-N 387.483 4.406 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)N2CCN(c3nccs3)CC2)C(C)C)cc1 9790451 XWENDIRSBFEUPI-IBGZPJMESA-N 386.565 4.495 0 40 GIAB CSc1cccc(NCc2cc3c(C)nn(-c4ccccc4)c3[nH]c2=O)c1 12148009 RACJQOCOELAZRC-UHFFFAOYSA-N 376.485 4.356 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)c1 12532575 MACHGMAAGOCAPW-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB Cc1cc(OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)ccc1C(C)C 12550939 KKZCCDVKIYASSX-QFIPXVFZSA-N 377.488 4.137 0 40 GIAB COc1cc(C(=O)N(Cc2c(C)noc2C)c2ccccc2)cc(OC)c1OC 12687867 WUYPUWKCTPSZCK-UHFFFAOYSA-N 396.443 4.164 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(Br)cc2)cc1 12737937 KWONTMDMEZKCAN-GOSISDBHSA-N 390.277 4.200 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cc2c(C)cc(C)cc2[nH]1)N1CCCC1 12743004 HHZFZJAQJUEJTD-QFIPXVFZSA-N 391.515 4.360 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3C(N)=O)cccc2c1=O 12780813 DLAKXJZVHPLZHH-UHFFFAOYSA-N 398.418 4.120 0 40 GIAB CC(C)(C)c1noc(CSc2nc3ccsc3c(=O)n2-c2ccccc2)n1 12919614 XOLIYVASSJPEEV-UHFFFAOYSA-N 398.513 4.420 0 40 GIAB COC(=O)c1ccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13016323 HXMNUBRMXNCWQB-MQVJKMGUSA-N 391.558 4.414 0 40 GIAB Cc1cccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 13675150 TZLRGZPEHDKXKF-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 14164600 PQZGMBRSLSDNSB-HXUWFJFHSA-N 391.920 4.080 0 40 GIAB Cc1cccc(NC(=O)Cc2nc(-c3ccc4c(c3)OCCCO4)cs2)c1 14226863 IWMATNOYCBAVFQ-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@@H]1c1cc(OC)ccc1OC 15083101 HPPZQDWARVCZJB-NRFANRHFSA-N 377.444 4.049 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 15829281 JKPUACNDTVEPDR-YRVHBARZSA-N 397.471 4.098 0 40 GIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 17749821 KOCNXOISOTZEEE-NSHDSACASA-N 385.420 4.064 0 40 GIAB Cc1ccc(OCCNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 18074889 YEBTYZFGTXHWDV-UHFFFAOYSA-N 387.842 4.090 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)C(C)(C)C)C1 19081162 LKSAYUJVABDIDR-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB Cn1nc2c(c1C(=O)N1CCc3sccc3[C@H]1c1cccs1)CCCC2 19288650 HQDCIEXWIVYBBF-SFHVURJKSA-N 383.542 4.210 0 40 GIAB CC(C)CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cccc(F)c2)CC1 19446690 VZRBLQNPOUBTCJ-HSZRJFAPSA-N 383.511 4.336 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3Cc2c(C)nn(C(C)C)c2C)cc1 19577434 PKPJQOKMKHPCAR-DETIRCLXSA-N 383.536 4.104 0 40 GIAB COc1ccc(CNc2ccc([C@H]3CCc4nncn4C3)cc2)cc1OC(C)C 19699171 SGXGBDHSCBSNIP-IBGZPJMESA-N 392.503 4.416 0 40 GIAB CCc1c(C(=O)Nc2cc(C)ccc2C)nnn1-c1ccc(OC(F)F)cc1 19911237 NBDGQHVSTHAUCX-UHFFFAOYSA-N 386.402 4.300 0 40 GIAB CCN1CCc2nc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)sc2C1 21294826 PLFMLYCQRHVMBB-UHFFFAOYSA-N 395.484 4.236 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 22519925 JXEHALNCFLVSII-LJQANCHMSA-N 393.314 4.500 0 40 GIAB CSc1ccc(CN(C)C(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 25048083 SFNCNVOBLRSMTL-UHFFFAOYSA-N 377.513 4.355 0 40 GIAB CS(=O)(=O)Nc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1 28934863 CMKKUTIGMYJSCP-UHFFFAOYSA-N 397.500 4.061 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccccc2F)CC1 30861084 OAEKQGWFFOGGOP-QHCPKHFHSA-N 392.474 4.485 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC(C)CC2)cc1 30869284 DSOVHIKGYNZYAF-QHCPKHFHSA-N 385.596 4.303 0 40 GIAB COc1ccc(C(C)=O)cc1CSCc1nc(-c2ccccc2OC)no1 32778665 YYWBYOQFCOAHIL-UHFFFAOYSA-N 384.457 4.390 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)c2c1 34847919 ZGPAINWADXEDEL-UHFFFAOYSA-N 397.906 4.143 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(C)[C@H](C)c2ccccc2)c1 37449081 GBLVEHXGTCVVAT-DYESRHJHSA-N 382.504 4.060 0 40 GIAB CC(=O)Nc1cccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1 39767857 VGKCWWNMKPVUFX-UHFFFAOYSA-N 385.895 4.149 0 40 GIAB COc1ccc(OC)c(NC(=O)Cn2ccc3c(Br)cccc32)c1 40286700 WVRDJCXQOYVJEI-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCC[C@@H]2c2ccsc2)cc1)[C@@H]1CCCO1 46004621 XNAUHNATSAOUIH-MSOLQXFVSA-N 385.489 4.235 0 40 GIAB COc1cc(OC)cc(-c2noc(-c3cc(-c4ccc(C)cc4C)n[nH]3)n2)c1 46914177 UXGJMDYFDADHPV-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB O=C(Nc1nccs1)c1ccc(Oc2cccc(Br)c2)nc1 48342722 BOIARMNQHSIOOR-UHFFFAOYSA-N 376.235 4.345 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CNC[C@H](c1ccco1)N1CCCC1 48354752 JTJDGMPCTMUFSP-OAQYLSRUSA-N 382.483 4.148 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1 53541053 RAHUXSUECVKHNO-SUMWQHHRSA-N 396.457 4.041 0 40 GIAB COc1ccc([C@H](CNC(=O)Nc2ccc(N3CCCC3)cc2C)N(C)C)cc1 57991994 YHSKUTPLIQYDNG-QFIPXVFZSA-N 396.535 4.028 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NC[C@H](c1ccccc1)N1CCCC1 58399791 TYBSREORPPYHTB-LJQANCHMSA-N 397.569 4.367 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 59227353 BIOKCJWBCDAYNT-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cc3c(s2)CCC3)cc1C 65614667 ADVYSUHHOAYJML-MRXNPFEDSA-N 386.542 4.007 0 40 GIAB Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)CC(=O)N2c1cccc(Cl)c1 66087803 CCHBTYFIHBSLPW-HNNXBMFYSA-N 388.851 4.440 0 40 GIAB Fc1cccc(-c2noc(Cc3nc(-c4ccc5c(c4)OCO5)cs3)n2)c1 67246038 CJNYQKROXGHQKW-UHFFFAOYSA-N 381.388 4.319 0 40 GIAB COc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1F 67259616 JZGARLBUDUAPDA-UHFFFAOYSA-N 396.443 4.478 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)no1 69743218 GVQXNAUEDAMJQF-UHFFFAOYSA-N 395.434 4.206 0 40 GIAB O=C(O)c1ccc(OCc2cccc(Br)c2)c(Br)c1 70139872 VWEBSCMQGMEWHE-UHFFFAOYSA-N 386.039 4.489 0 40 GIAB C[C@@H](OC1CCCC1)C(=O)Nc1ccc(OCc2cn3ccccc3n2)cc1 70854504 UIYKUKYNXISUID-MRXNPFEDSA-N 379.460 4.200 0 40 GIAB COc1ncccc1NC(=O)c1cc2ccccc2n1Cc1ccccc1F 71813646 JNSVNYZYPLZNGI-UHFFFAOYSA-N 375.403 4.485 0 40 GIAB COc1ccc2c(c1)c(C(=O)NCCCc1nc3ccccc3[nH]1)cn2C(C)C 79464389 CQGKKAGOWSCYCT-UHFFFAOYSA-N 390.487 4.470 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc4[nH]c(=S)[nH]c4c3)n2)cc1F 95468760 NNXYUWLHLZQPSV-UHFFFAOYSA-N 397.435 4.294 0 40 GIAB COc1ccccc1OCCCN(C)C(=O)c1c(C)noc1-c1ccccc1 96011209 PQQOYJQVASZJLY-UHFFFAOYSA-N 380.444 4.200 0 40 GIAB CC(C)(C)CC(=O)N1[C@H]2CC[C@H]1c1c(nc(-c3ccncc3)nc1NC1CC1)C2 100223186 FXODZQSDTWINQF-WMZOPIPTSA-N 391.519 4.137 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)cc1 101084876 GCSZSUAACWSAKM-OXJNMPFZSA-N 386.835 4.286 0 40 GIAB CCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 102539439 HBHBWRAGHYNPIV-UIFIKXQLSA-N 391.467 4.327 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cs2)c1OC 104711737 ZVIPIQZGXHOHSJ-HOSILWTGSA-N 386.517 4.382 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1 105837265 RFVHUVLDJNQSGM-UHFFFAOYSA-N 377.315 4.270 0 40 GIAB C[S@](=O)c1ccc(NC(=O)c2csc(-c3ccccc3F)n2)cc1F 173205941 AGRFQHBWFZMEGU-VWLOTQADSA-N 378.425 4.078 0 40 GIAB O=C(COc1cccc2ccccc12)NCC1(c2ccccc2)CCOCC1 193203404 RWARPOJRPMJYII-UHFFFAOYSA-N 375.468 4.083 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)c(C)c2)o1 216030803 ZGSULFCTAXBTHF-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCc1ccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)c(Br)c1 216297316 APRPRRAZJZUJLN-GFCCVEGCSA-N 380.257 4.407 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 222739001 YMVVGASDEOCSMD-MRXNPFEDSA-N 380.488 4.111 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223134389 JEZYVQPODWKDKX-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2Cl)c1 223841739 BOLMAPZBWZQOOY-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccccc1 224154072 LGXCBCHJBVMOOO-FGZHOGPDSA-N 397.507 4.444 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224367079 BVNJSQRZXOZQFK-QFIPXVFZSA-N 396.506 4.234 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C 225205606 SPPHCYXSESYUDP-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2ccccc2)cc1C(C)C 225356617 YJGBRDYCOGRXSR-KRWDZBQOSA-N 375.534 4.427 0 40 GIAB CC(C)c1ccc(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1 225807634 ACAPMXIZDMRIRQ-UHFFFAOYSA-N 383.561 4.431 0 40 GIAB COc1ccc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)cc1 408528800 WNYRHDAZRLUHNJ-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccc(C)c2)cc1 408969953 XQQGBMWTEMHJAL-UHFFFAOYSA-N 376.456 4.427 0 40 GIAB Cc1ccc(S(=O)(=O)/N=c2\sc(C)c(-c3ccc(Cl)cc3)n2C)cc1 409204927 MDDIZEUWUHUMPG-ZZEZOPTASA-N 392.933 4.313 0 40 GIAB O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F 521394161 WLPOYIJMUWDEQY-GFCCVEGCSA-N 393.361 4.178 0 40 GIAB Fc1ccc(OCc2nc(-c3cccnc3OCC(F)F)no2)c(Cl)c1 546553231 QBKKJGOZVIHSGY-UHFFFAOYSA-N 385.729 4.147 0 40 GIAB Cc1cc(C)cc(C2=CCN(S(=O)(=O)c3cccnc3C(F)(F)F)CC2)c1 561539316 ZEGMPJQSNILBFB-UHFFFAOYSA-N 396.434 4.195 0 40 GIAB O=C(NCc1ccc(-c2ccoc2)nc1)Nc1nc(-c2ccccn2)cs1 575616763 PBPTUOPZUBFOFO-UHFFFAOYSA-N 377.429 4.182 0 40 GIAB NC(=O)N1CCCc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccc4ccccc4c3)cc21 576891614 XQQBAENEUXZBNC-NHCUHLMSSA-N 385.467 4.413 0 40 GIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OCC1CCC1)c1ccncc1F 585080016 UIYRDGMCPQEJOQ-GFCCVEGCSA-N 398.887 4.093 0 40 GIAB Cc1cccnc1OC1CCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 585084819 OODLBLMHQGRXEY-AWEZNQCLSA-N 391.874 4.053 0 40 GIAB CSC[C@@H]1CCCN1C(=O)c1cc(Br)cc(N2CCCC2)c1 597403897 ORARMLYRYBDHKQ-HNNXBMFYSA-N 383.355 4.017 0 40 GIAB COc1ccc(-n2ncc3c(N)c4c(nc32)C[C@H](c2ccccc2C)CC4=O)cc1 618256643 KQPGCVUSHIUJJW-HNNXBMFYSA-N 398.466 4.232 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)c1ccco1)c1ccc2c(c1)CCCC2 675007882 YZFPVWCTWHREFO-IBGZPJMESA-N 387.526 4.330 0 40 GIAB CCOc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cn1 1615157319 LWUOOEBELVCDLQ-XLIONFOSSA-N 397.494 4.139 0 40 GIAB CCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3 628746 DHQORYLILIEFDW-UHFFFAOYSA-N 394.529 4.259 0 40 GIAB aggregator Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCC(C)C)C3CCCC3)cc2c1 931500 JVDNQGRHWRHCQL-UHFFFAOYSA-N 385.577 4.420 0 40 GIAB CCOC(=O)c1sc(NC(=O)/C(Br)=C/c2ccccc2)nc1C 955904 ASUBFLKZJUNMSY-XFXZXTDPSA-N 395.278 4.003 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2cccc(C)c2C)sc(C(C)=O)c1C 1070563 ZXGFNOQTZBYVSZ-UHFFFAOYSA-N 389.473 4.070 0 40 GIAB CC1(C)C[C@@]2(C[C@H](c3ccccc3Cl)Oc3cc(O)ccc32)NC(=S)N1 1085809 NEPHEOXASRSHLW-YLJYHZDGSA-N 388.920 4.411 0 40 GIAB COc1cc2c(cc1OC)[C@H](OC)N(C)c1c-2ccc2cc3c(cc12)OCO3 1728702 SZEOMBMBHCBJJE-QFIPXVFZSA-N 379.412 4.348 0 40 GIAB biogenic COCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21 2415985 VESBBXGOXKNSNT-UHFFFAOYSA-N 383.249 4.055 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)o2)cc1 2637268 YIJJMWRHFFBEDR-KBPBESRZSA-N 395.484 4.204 0 40 GIAB COc1ccc(CCNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1OC 2737886 QGNYXUPPOJHRIG-VQHVLOKHSA-N 380.271 4.383 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)cc1 3008320 LOPGCBLYHTUWMP-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1cnccn1 3295785 AIJSYNORELCMDF-UHFFFAOYSA-N 394.287 4.037 0 40 GIAB CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21 3498680 ORQZQUYVXYYHJJ-UHFFFAOYSA-N 383.473 4.152 0 40 GIAB COc1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(OC)c1 3606854 GJGIMRPMNWXPGW-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Sc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1-c1ccccc1 4049770 KTSKYXJPUJBASN-UHFFFAOYSA-N 384.468 4.199 0 40 GIAB CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1 4090971 XFFJNIVERKTJFO-OVCLIPMQSA-N 383.517 4.068 0 40 GIAB COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2SC)cc1OC 4182877 VHIKPGIZUADCOD-UHFFFAOYSA-N 389.864 4.026 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)cc1OC 4854546 AUCOZKUUCLOWHR-JOCHJYFZSA-N 391.471 4.451 0 40 GIAB COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 4971971 YKIFKTLZIOLKMM-UHFFFAOYSA-N 398.422 4.148 0 40 GIAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)COc4ccc5ccccc5c4)cc1c32 5153724 NTCLRVKBICNOPY-HNNXBMFYSA-N 386.451 4.254 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(Cl)ccc1Cl 6260314 ALZBZDDACUXXTR-ZDUSSCGKSA-N 380.271 4.288 0 40 GIAB CCCOc1ccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 6324286 PNOQPKRIQFFRNT-UHFFFAOYSA-N 397.500 4.174 0 40 GIAB CCOC(=O)/C(=C1/NN=C(c2ccccc2)O1)c1nc(-c2ccccc2)cs1 6438834 QUJBOSKCHLNUHB-ZPHPHTNESA-N 391.452 4.023 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3c(C)cccc3C)n2)cc1 6509386 IYBDFCJKGNKWIP-UHFFFAOYSA-N 395.484 4.403 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)N1CCc2ccccc21 6551116 LGYILCZMQBOMLO-SOFGYWHQSA-N 376.239 4.139 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3c(C)cc(C)cc3C)CC2=O)cc1 6880973 KROCJMRQWYTNFS-SFHVURJKSA-N 380.488 4.392 0 40 GIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Oc3ccc4c(c3)OCO4)c2C)cc1 6944169 GJNFBDJGRXGANG-PKNBQFBNSA-N 390.439 4.204 0 40 GIAB COCc1c(C(=O)Nc2ccc(OC)cc2OC)sc2cccc(F)c12 7060920 NZTMUUJVACDUGO-UHFFFAOYSA-N 375.421 4.456 0 40 GIAB O=C(CSc1cc(Cl)ccc1Cl)N1CCN(c2ccc(O)cc2)CC1 7355343 APYOIVNYQWVIEL-UHFFFAOYSA-N 397.327 4.140 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C)c1C 7428355 BGQNCTBZEMWNKU-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1C 7471412 QWXNLCVPUDETTQ-SFHVURJKSA-N 378.453 4.147 0 40 GIAB CCCN(CC1CC1)C(=O)Cn1c(NCc2ccccc2)nc2ccccc21 7985746 CXXWCRNTVWZWLC-UHFFFAOYSA-N 376.504 4.297 0 40 GIAB CSc1ccc(C(=O)CCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1 7987208 QLLSRDKURZZKHQ-MRXNPFEDSA-N 393.512 4.435 0 40 GIAB CCOc1ccc2nc(NC(=O)COCc3nc4ccccc4s3)sc2c1 8061928 MDDXHCZUSJBRQB-UHFFFAOYSA-N 399.497 4.460 0 40 GIAB COC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 8306808 UACZWERAZQSTFU-FQEVSTJZSA-N 396.512 4.185 0 40 GIAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C)ccc2C)c1 8417653 QKGDZRGXRUEYKU-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3Cl)C(=O)[C@H]2C1 8472747 TXTKMOPGUIDLFA-ZBFHGGJFSA-N 394.858 4.438 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ncn(-c2ccc(Cl)cc2)n1 8715368 RRMSALWSJQSSCV-UHFFFAOYSA-N 382.729 4.072 0 40 GIAB COc1cccc(C=O)c1OCCCSc1nnc(-c2ccc(C)cc2)n1C 8731741 PCRQJNOGVFEUFG-UHFFFAOYSA-N 397.500 4.173 0 40 GIAB Fc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)n[nH]2)cc1 8743619 LAYYIWRKOLVLQY-UHFFFAOYSA-N 390.447 4.414 0 40 GIAB COc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1 9010893 ZAXZAWUKKRUENI-UHFFFAOYSA-N 378.453 4.339 0 40 GIAB CCC[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccccc1 9114211 AIEYQDDWLAMFHR-MRXNPFEDSA-N 383.473 4.189 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1 9164900 KQTPJGRKJUYNHM-UHFFFAOYSA-N 380.488 4.338 0 40 GIAB Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 9586454 GAGZCEPFMZBLRF-SFHVURJKSA-N 393.512 4.088 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4ccc(C)c(C)c4)nn23)cc1OC 10311746 SFXDCTNTJUBPIP-UHFFFAOYSA-N 380.473 4.078 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(C(C)C)n3C3CC3)ccc21 10927965 WKLFLMOVGUHZJA-ZDUSSCGKSA-N 398.532 4.009 0 40 GIAB COc1ccccc1CCNC(=O)c1csc2nc(-c3ccc(F)cc3)cn12 11902618 DZTXTUVSIFHHLD-UHFFFAOYSA-N 395.459 4.183 0 40 GIAB COc1ccc(CCC(=O)N2CCC(c3nc4ccccc4cc3N)CC2)cc1 12087771 GNOORSSWAMLIKH-UHFFFAOYSA-N 389.499 4.164 0 40 GIAB O=C(c1cccnc1)C1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1 12143301 FTQIXXZGDGCNOG-UHFFFAOYSA-N 375.472 4.007 0 40 GIAB O=C1CCCN1c1ccc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)cc1 12144109 JBKSZOYWQBTUDK-UHFFFAOYSA-N 393.874 4.434 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(C[C@@H](O)c2ccc3ccccc3c2)CC1 12188347 DCBVODRYLVDAPD-XMMPIXPASA-N 388.511 4.001 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(-c2ccccn2)nc2ccccc12 12644453 OHWIVLRENJRPFV-UHFFFAOYSA-N 397.434 4.298 0 40 GIAB CC(C)c1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 12745376 LORRUXIMVZKDGQ-QGZVFWFLSA-N 379.504 4.006 0 40 GIAB CSc1ccc(CN(C)Cn2nc(-c3cccs3)n(C)c2=S)cc1 12813813 DEHGVTXMNLQZNJ-UHFFFAOYSA-N 376.576 4.491 0 40 GIAB CCCCOc1cccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)c1 12861102 KREICVDOPOBKIJ-UHFFFAOYSA-N 386.561 4.295 0 40 GIAB COc1ccc(NC(=O)[C@H](C)SCc2nc(-c3ccccc3C)no2)cc1 13014879 LVDQONOODFUXDR-AWEZNQCLSA-N 383.473 4.314 0 40 GIAB CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c(OC)ccc(OC)c21 13375021 UGFPLOSDLUDCKL-VZCXRCSSSA-N 399.497 4.091 0 40 GIAB CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14154150 WQBBXXVLGXPJAN-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1nnc(SCc2ccccc2)s1 14582701 XOPLBYGMOVCVLF-VAWYXSNFSA-N 383.498 4.491 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(Br)s2)c1 15619197 YRVLKIBAJPQHGL-UHFFFAOYSA-N 381.295 4.245 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 15949955 UYBZMLCQMBZOPJ-OAHLLOKOSA-N 393.314 4.418 0 40 GIAB O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br 16130156 JPZMXYDLMNVOMZ-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccccc1)N(C)C 16599300 YNOHARVRHTXJIW-DYVFJYSZSA-N 381.303 4.180 0 40 GIAB CN(CC(=O)Nc1ccccc1-c1ccccc1)C[C@H]1COc2ccccc2O1 16629139 LKTSIRWQWKNGCI-IBGZPJMESA-N 388.467 4.064 0 40 GIAB CCOc1ccc2nc(NC(=O)COc3ccc(Cl)c(OC)c3)sc2c1 16750899 SQZMVLSLAZNQNW-UHFFFAOYSA-N 392.864 4.375 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)c3cnccc3n2)cc1 19458728 YTOZQPONCUXOBX-OAHLLOKOSA-N 384.439 4.191 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)ccc1Cl 20048977 SAULUIVOTCMZMU-AWEZNQCLSA-N 375.852 4.458 0 40 GIAB CCc1ccc(-c2nc(COC(=O)c3ccc(NC(N)=O)cc3)cs2)cc1 21278057 LUVXYTGFGOIONH-UHFFFAOYSA-N 381.457 4.220 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2occc2COc2ccccc2)c1 21396798 VVAFJIQLDCOWCX-HNNXBMFYSA-N 381.428 4.367 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCC(C)CC3)c(O)n2n1 22853377 DMQHLPGLPDQNQU-MRXNPFEDSA-N 392.475 4.158 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc21 23697760 OPJMDWZJSVRRPT-UHFFFAOYSA-N 392.480 4.470 0 40 GIAB COC(=O)c1ccoc1COC(=O)c1ccccc1OCc1ccc(F)cc1 24039495 JWIBAHFZAMOVNR-UHFFFAOYSA-N 384.359 4.141 0 40 GIAB O=C(NCCc1ccccn1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 26565804 PGIZSGZLOYPOKN-UHFFFAOYSA-N 387.361 4.260 0 40 GIAB CSc1ncc(Br)c(-c2nnc(-c3ccc(Cl)cc3)o2)n1 28287118 OGRLGAPJGTVXCA-UHFFFAOYSA-N 383.658 4.331 0 40 GIAB Cc1occc1C(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181355 DHIVDYDZZITYHF-UHFFFAOYSA-N 384.476 4.414 0 40 GIAB CCc1c(C)sc2nc(NC[C@H]3CCCO3)n3nc(-c4ccco4)nc3c12 32087791 TUBRNCUSMCKXLV-GFCCVEGCSA-N 383.477 4.061 0 40 GIAB CCCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O 32504618 BIBBQBFATGPMLM-UHFFFAOYSA-N 390.487 4.049 0 40 GIAB CCOc1cc(CN(C)CCOc2ccccc2C(C)=O)ccc1OC(F)F 32825451 RWIGWGODLRITRD-UHFFFAOYSA-N 393.430 4.400 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2ccc(C)s2)cc1OC 32895179 GSUYWUDPZYXKLD-MRXNPFEDSA-N 387.501 4.400 0 40 GIAB C[C@H](NC(=O)c1cc(-c2cccc(F)c2)no1)c1ccc(NC(=O)C2CC2)cc1 40088141 WKZBMZFHIIABMC-ZDUSSCGKSA-N 393.418 4.320 0 40 GIAB O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CCC2CCCCC2)CC1 40105392 PHTGLALUPDTZSH-UHFFFAOYSA-N 375.488 4.299 0 40 GIAB C[C@H](N[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C 44019336 VJVSRTMPQCZFKD-GHTZIAJQSA-N 397.515 4.051 0 40 GIAB in-vitro CN(CCOc1cccc(Cl)c1)CC(=O)N[C@H](c1ccccc1)c1ccco1 49634657 GGRUOXJGJQLIBP-JOCHJYFZSA-N 398.890 4.149 0 40 GIAB O=c1c2ccccc2c(-c2ccc(F)c(F)c2)nn1C[C@@H](O)c1ccccc1 55170745 PHGGHOKSWQIKNZ-HXUWFJFHSA-N 378.378 4.075 0 40 GIAB O=C(Nc1cccc(N2CCCC2)c1)c1nn(-c2ccccc2F)c2c1CCC2 55462825 CNLCTJFERSOOFQ-UHFFFAOYSA-N 390.462 4.353 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 55648305 SFOOFQSUOCOHON-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB O=C(Nc1ccccc1Cn1cncn1)c1ccc(C2SCCS2)cc1 55968823 BBPYWCLLDXXXQZ-UHFFFAOYSA-N 382.514 4.057 0 40 GIAB COc1ccc(CCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1F 57130060 JFPIQADTNGQXDA-UHFFFAOYSA-N 386.854 4.487 0 40 GIAB O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1coc(Br)c1 58406076 QVDXAMXJRYYEFE-UHFFFAOYSA-N 398.684 4.174 0 40 GIAB COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(C)n3C)c2ccccc2)cc1 58431874 HZAMJFVXICMDPE-HSZRJFAPSA-N 385.467 4.410 0 40 GIAB CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1 71810845 MSHBEAPIOKSXKF-GOSISDBHSA-N 378.428 4.075 0 40 GIAB CCCCN1CCC[C@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216468 VSNSVOSKRVVHBQ-IBGZPJMESA-N 388.556 4.076 0 40 GIAB CCN(CCO)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 72272760 ROAOQNBRDYOPIF-UHFFFAOYSA-N 376.485 4.239 0 40 GIAB Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCCN(Cc3ccnn3C)C2)n1 72352028 OLEXUAWVDRJHFW-QGZVFWFLSA-N 379.483 4.386 0 40 GIAB Cn1cc(CN2CCC[C@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 72375756 MAEVPWKLPWFWMA-NRFANRHFSA-N 384.487 4.444 0 40 GIAB Cc1nnc(Nc2cccc(C3CCN(CCc4ccccc4)CC3)n2)s1 72376130 UFVZCDHTWFUUSV-UHFFFAOYSA-N 379.533 4.407 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nc(-c2ccncc2)cs1 72403294 GMGXEFUADLBGSO-UHFFFAOYSA-N 389.484 4.189 0 40 GIAB O=C(NCCc1csc2nc(-c3cccs3)nn12)NC1CCCCCC1 77200706 QOZFNGVPGKPAFR-UHFFFAOYSA-N 389.550 4.084 0 40 GIAB Cc1nc([C@H]2CCCN(Cc3cc(Cl)ccc3OCc3cccnc3)C2)n[nH]1 95966314 ODBAPXXASOCMBB-KRWDZBQOSA-N 397.910 4.120 0 40 GIAB COc1ccccc1CNC(=O)c1cc2c(c3ccccc3n2CC2CC2)n1C 96037415 PGNOECOBTSTPRK-UHFFFAOYSA-N 387.483 4.482 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4ccccn4)CC3)cc21 96100450 LQDRESXFIXRAEP-UHFFFAOYSA-N 397.482 4.050 0 40 GIAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)N(C)C)cc34)cs2)cc1 96154443 YPRLJGCFOWMOPR-UHFFFAOYSA-N 379.441 4.329 0 40 GIAB COc1ccc(-c2cc(=O)n3nc(SCc4ccccc4Cl)nc3[nH]2)cc1 100133743 WCNKKUIANAVRAJ-UHFFFAOYSA-N 398.875 4.039 0 40 GIAB CC(C)CSc1nnc2[nH]c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 101156563 VNJUNDPKROWSJV-UHFFFAOYSA-N 380.517 4.201 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 136533219 PQMHWSYWCBQJHX-HDICACEKSA-N 376.456 4.235 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3cccnc3)N21 222685023 MGGQBKSGUYMUQF-IOMROCGXSA-N 389.528 4.306 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 222734335 UALYJOGEFUIYGP-KBPBESRZSA-N 375.852 4.064 0 40 GIAB Cc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223117235 DMCZXHBQCRUCSU-HXUWFJFHSA-N 394.559 4.302 0 40 GIAB CN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 223861327 GJEMCZUIBMLUMB-UHFFFAOYSA-N 394.452 4.234 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224309887 KZIUFNSBQCNWMB-QGZVFWFLSA-N 388.533 4.047 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c(C)c1 224320775 UCUMVCWMMQBSIJ-INIZCTEOSA-N 381.472 4.457 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cc2cccc(Br)c2)c(C)c1 225617200 NBBYHPCSWCFYIW-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCC[C@@H](C)C1 225853324 MDQSKKBKEZNXDQ-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1)NC1CCCCC1 226007817 BEPZFYKHEAGBKO-UHFFFAOYSA-N 397.548 4.488 0 40 GIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)N(C)[C@@]23CCCC[C@@H]2[C@H]1c1ccccc1O3 245377545 MMLUGARTGRZYLY-FGSUIDRYSA-N 390.483 4.084 0 40 GIAB Cc1ccc(CN2CC[C@@]3(C2)CN(Cc2cccnc2)c2cccnc23)s1 306135079 OHJGWNVEKAHWRJ-JOCHJYFZSA-N 376.529 4.010 0 40 GIAB CCn1cc(CN2CCC3(CC2)Oc2ccccc2-c2c3cnn2C(C)C)cn1 306136684 QAENRZVYUHZLCW-UHFFFAOYSA-N 391.519 4.231 0 40 GIAB Cc1ccc(C)c(-c2nc(Nc3ccc(C(=O)O)cc3)sc2CC(=O)O)c1 408885442 AAXMAEPCEHMWSC-UHFFFAOYSA-N 382.441 4.496 0 40 GIAB CCOC(=O)N[C@@H](CC(=O)Nc1nc2ccc(C)cc2s1)c1ccccc1 408979582 NAAUBFPERODCRH-INIZCTEOSA-N 383.473 4.421 0 40 GIAB C[C@H]1C[C@H](C(=O)O)C[C@@H](C)N1Cc1cc(Br)cc2cccnc12 530173067 BTNLHTMJAVOEFV-DABQJJPHSA-N 377.282 4.071 0 40 GIAB CC(C)(C)c1nnc(CNC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)s1 572698587 XFZWAROGGNFQEU-OAHLLOKOSA-N 398.536 4.149 0 40 GIAB CC(C)(C)n1nnc(CC(=O)Nc2ccc(Cl)cc2Nc2ccccc2)n1 614187674 AGYPJNKWUKLKCM-UHFFFAOYSA-N 384.871 4.006 0 40 GIAB CCCCCOc1ccc(CN[C@H]2CC(=O)N(c3c(F)cccc3F)C2)cc1 1560420573 IKCAZZNZCJLUPN-KRWDZBQOSA-N 388.458 4.429 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(Br)cc2F)c1 1889148912 ZRKHSPADTWUTKE-YIONKMFJSA-N 392.272 4.101 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)C3CCCCC3)cc2c1 790376 PNADYEGFUZHOQY-UHFFFAOYSA-N 389.499 4.341 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCC[C@H]4C)n3c2cc1C 1223244 XETPKLBDGGRNLI-MRXNPFEDSA-N 382.533 4.301 0 40 GIAB COc1ccc2cc(-c3nc4cccc(C)n4c3NC(C)(C)C)c(=O)[nH]c2c1 1330301 IBZCLXXLGNAHSQ-UHFFFAOYSA-N 376.460 4.370 0 40 GIAB COc1c2c(nc3occc13)[C@@](CCC(C)(C)Cl)(OC)[C@H](OC(C)=O)CC2 2111542 VSGKMMCTPAAFHX-QRWLVFNGSA-N 395.883 4.354 0 40 GIAB biogenic O=C(Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O)c1ccc(Cl)cc1 2199570 RQDYOXHRZPDSRA-HNNXBMFYSA-N 377.831 4.295 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)n1 2332844 VGIZSMCNFBZOMQ-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB Cc1cc(Cl)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3293709 ZUJBDLGLQXCNBB-UHFFFAOYSA-N 393.892 4.042 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)CCOc3ccccc3)n2)c1 3376684 UKZNCPMGTOHDRL-UHFFFAOYSA-N 384.457 4.235 0 40 GIAB Cc1ccccc1CSC1=NCCN1C(=O)c1ccc(Br)o1 4120047 YJKABEJWWLTDIH-UHFFFAOYSA-N 379.279 4.096 0 40 GIAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccs3)c3ccccc32)c1 4556272 KMFUIPQKTUKESC-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)c1 4742479 PFWLQZMBPXNTRY-BEFAXECRSA-N 398.425 4.137 0 40 GIAB COc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCCC4)cc1 5025992 FOEKXWPWDJIVSJ-UHFFFAOYSA-N 378.424 4.332 0 40 GIAB CCOC(=O)c1c(C)c(C(=O)Nc2ccc(Br)cc2)c(C)n1CC 5054604 LCFLHRJYAWWBPJ-UHFFFAOYSA-N 393.281 4.316 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1 5294812 ASAWUORKSPPNED-UHFFFAOYSA-N 399.472 4.087 0 40 GIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)c1c[nH]c2ccccc12 5579425 VGFMNZRUHYVPFN-GFCCVEGCSA-N 382.514 4.312 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1ccccc1 5853551 JHZGBPYTCKOYJO-UHFFFAOYSA-N 396.516 4.119 0 40 GIAB CC[C@H]1CCCCN1C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O 6115194 GYQUTEBEUWKQQM-KRWDZBQOSA-N 395.528 4.225 0 40 GIAB CCn1c(C)cc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c1C 6363044 VZULWNHDUIKSOA-UHFFFAOYSA-N 397.500 4.233 0 40 GIAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2cccc(C)c2)c1 6386506 AMEVKIHVMMGPNH-UHFFFAOYSA-N 399.516 4.016 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)N[C@H](C)c1ccc(F)cc1 6558694 BTIYCDMAQYFWSO-WVJKRLJDSA-N 392.430 4.196 0 40 GIAB CC[C@@H](C(=O)Nc1cc(F)ccc1F)n1nc(-c2ccc(C)cc2)ccc1=O 6767329 LXDKFPUIZQNSJC-IBGZPJMESA-N 383.398 4.087 0 40 GIAB COc1ccc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 6786800 CJBDWDBDGYEZHP-UHFFFAOYSA-N 381.379 4.321 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3)C(C(=O)OC)=C2C)cc1 8085611 HQFCZVDZFQANDF-ZHZULCJRSA-N 377.440 4.135 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cn2ccccc2n1)c1ccccc1 8232259 LFRCTDNELKXXDD-INIZCTEOSA-N 384.439 4.078 0 40 GIAB O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8343829 XUGNPECGXOUGFG-JOCHJYFZSA-N 389.426 4.252 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1ccc(C(C)(C)C)cc1 8349438 IKXQYPHWZKJYHX-KRWDZBQOSA-N 392.503 4.163 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3cccc3)cc2)N2CCCC2)cc1 8429247 LKIKUYHGQSNNGX-HSZRJFAPSA-N 389.499 4.053 0 40 GIAB CSc1ccccc1NC(=O)CN(C)[C@H](C)c1nnc(-c2ccc(C)cc2)o1 9112050 TXQLGRFBNQNSPD-OAHLLOKOSA-N 396.516 4.398 0 40 GIAB FC(F)n1ccnc1CSc1nnc(-c2ccco2)n1Cc1ccccc1 9115120 PTBCULLEVJUSFL-UHFFFAOYSA-N 387.415 4.470 0 40 GIAB COc1ccccc1NC(=O)NCCSc1ccc(Br)cc1 9513956 BQWNQDYTZSOUQX-UHFFFAOYSA-N 381.295 4.372 0 40 GIAB CCn1nnc2cc(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)ccc21 9899906 FAHXYJZKRHCGOX-IBGZPJMESA-N 380.448 4.171 0 40 GIAB COc1ccc(C)cc1CCNC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 10203378 KEDUDNBYLPLSHF-QFIPXVFZSA-N 398.503 4.014 0 40 GIAB CCn1ncc2c(C(=O)Oc3ccc4c(c3)OCO4)cc(-c3ccccc3)nc21 11327232 OQWBRRVPGBBISC-UHFFFAOYSA-N 387.395 4.066 0 40 GIAB Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(OC(C)C)n1 11613295 OKMRHOJKSIPYGN-UHFFFAOYSA-N 398.488 4.117 0 40 GIAB CCOC(=O)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21 12564218 IOLFDMYYUQQXHU-UHFFFAOYSA-N 379.243 4.485 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)/C(=C/c1ccc(F)cc1)c1cccs1 12699103 SFWPZJNNOYFIEG-NBVRZTHBSA-N 387.476 4.374 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)n2)cc1 12745344 QAEYFWPGMBDIST-OAQYLSRUSA-N 378.453 4.229 0 40 GIAB O=C(c1cc(Br)c(Br)s1)N1CCc2ccccc21 12747729 QYXRVYXMAIJGCG-UHFFFAOYSA-N 387.096 4.476 0 40 GIAB Cc1cc(F)ccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12775736 GWASUIAPFKYROT-UHFFFAOYSA-N 379.435 4.213 0 40 GIAB Cc1ccccc1CN1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 12921506 AKHYMMXZKLVMDD-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB Cc1ccc(CNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)cc1 13010274 UVHBXJUXUHNZSI-UHFFFAOYSA-N 380.473 4.334 0 40 GIAB O=c1/c(=C\c2ccc(O)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 13144755 TZPMEOAXHJDLAQ-HMMYKYKNSA-N 396.471 4.343 0 40 GIAB CCc1ccc(C(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)cc1 15540490 RXGOMPIJTKKMOU-UHFFFAOYSA-N 375.453 4.071 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17992690 AWFRYIXNFIETFH-VABKMULXSA-N 398.462 4.355 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 18247224 KXUAFUGBPADKAL-XOKHGSTOSA-N 397.858 4.485 0 40 GIAB Cn1nc(C(=O)N(Cc2ccccn2)C2CCCC2)cc1-c1ccc(F)cc1 19288726 SLDZLOGKONDBLV-UHFFFAOYSA-N 378.451 4.206 0 40 GIAB Cn1nc(C2CCN(C(=O)Cc3ccccc3F)CC2)cc1-c1cccc(F)c1 19288858 HXZRWXXIJOFOSZ-UHFFFAOYSA-N 395.453 4.314 0 40 GIAB COc1ccc2oc(C(=O)Nc3ccc([C@@H]4CCc5nncn5C4)cc3)cc2c1 19699143 CTFAAPZHOSGXHL-OAHLLOKOSA-N 388.427 4.015 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4ccccc4)nc3C2)c(OC)c1 20101861 RKYQHFOEXXJJPU-HNNXBMFYSA-N 389.455 4.459 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)c1 20491001 UIPBDKXYKBPGHD-ZDUSSCGKSA-N 397.899 4.305 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(C)c1 22411525 CTPQCIJCEDAWRS-UHFFFAOYSA-N 384.457 4.258 0 40 GIAB COc1ccc(SCCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 24838277 OFVLHZSEBGGLSU-MRXNPFEDSA-N 395.528 4.460 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)NC[C@H](C)N3CCc4ccccc43)s2)o1 25140399 NCRQXIRFIROVKT-ZDUSSCGKSA-N 381.501 4.201 0 40 GIAB Cc1csc2nc(CNc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n12 26787711 LANFVRMFYWIOCY-UHFFFAOYSA-N 395.459 4.395 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)cc1 28289268 SVIVVTHHDYVRRP-QFIPXVFZSA-N 382.548 4.344 0 40 GIAB COc1ccc(CN(Cc2ccco2)C[C@@H](O)COc2ccc(C)cc2)cc1 28580883 SIBBKWFNABOIKM-HXUWFJFHSA-N 381.472 4.039 0 40 GIAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2cccc(C)c2C)cc1 32611875 QZFALTFAMVEVJC-UHFFFAOYSA-N 382.489 4.143 0 40 GIAB Cn1ccc(NC(=O)c2ccccc2OCc2ccccc2Br)n1 32765319 UDXIJSXXJIPHQN-UHFFFAOYSA-N 386.249 4.014 0 40 GIAB CCOc1ccc(CN(CC)Cc2nc(-c3ccc(C)cc3)no2)cc1OC 32836247 YUIAXDUZCNLBMI-UHFFFAOYSA-N 381.476 4.474 0 40 GIAB CN1C(=O)c2cc(NC(=O)NCc3cccs3)ccc2Oc2ccccc21 36705395 AOASQVCNVCFPAS-UHFFFAOYSA-N 379.441 4.452 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2cc3ccc(F)cc3nc2C)cc(OC)c1OC 40111768 SNBLCAFXPNPWSS-GFCCVEGCSA-N 398.434 4.199 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2cccnc2)c1OC(C)C 40267873 RHWFQPXDHRSUNT-MRXNPFEDSA-N 378.432 4.187 0 40 GIAB Cc1c(C(=O)N2CCC[C@H](C(=O)Nc3nccs3)C2)sc2ccccc12 48362561 OPHDWMFPJATEFV-ZDUSSCGKSA-N 385.514 4.157 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)NCCN2CCC[C@H](C)C2)cn1 58112226 MWTNBZLCHIPDBP-KRWDZBQOSA-N 398.507 4.044 0 40 GIAB CCCO[C@@H]1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)C1 58439928 HRBVDKNBGCYIMZ-QGZVFWFLSA-N 395.425 4.231 0 40 GIAB O=c1c(Cl)c(N[C@H]2CCCOc3ccc(F)cc32)cnn1-c1ccccc1 64916443 NGOUFLUYVWHGDK-INIZCTEOSA-N 385.826 4.351 0 40 GIAB COc1ccc2oc(-c3ccc(CNC(=O)COc4ccccc4)cc3)nc2c1 67207111 BBQGNBCIDBHDJR-UHFFFAOYSA-N 388.423 4.199 0 40 GIAB COc1cccc(CNC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)c1 67257442 AMRKYCBNOZAJFH-UHFFFAOYSA-N 397.475 4.008 0 40 GIAB O=C(N[C@H]1CCOc2c(Cl)cccc21)C1CCN(Cc2ccccc2)CC1 69414320 ZUYDLVCWHQLQJD-FQEVSTJZSA-N 384.907 4.192 0 40 GIAB O=C(C1CC1)N1CCCCC[C@@H]1C1CCN(c2ncnc3ccsc23)CC1 71890486 YRGWKIDSNNRKQF-GOSISDBHSA-N 384.549 4.089 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N2CCCCCC2)cc1 72216712 CMWMYOSKVDFQRL-NRFANRHFSA-N 399.560 4.296 0 40 GIAB COc1ccccc1Cc1cccc([C@H]2CCCN2C(=O)c2scnc2C)n1 72358086 FJQPOWSLRCCNAT-LJQANCHMSA-N 393.512 4.423 0 40 GIAB O=C(O[C@H](CSc1ncn[nH]1)c1ccccc1)c1ccc(-c2cnco2)cc1 89826408 AVUIFBMCNWELQE-GOSISDBHSA-N 392.440 4.150 0 40 GIAB O=C(COc1ccc(Cl)cc1)N1CCC(CSCc2ccco2)CC1 90608356 NKYWRCJNJCTCIK-UHFFFAOYSA-N 379.909 4.484 0 40 GIAB O=C(NCC(O)(c1cccs1)c1cccs1)c1ccc(F)cc1Cl 90617075 JRRBSFURCADTGZ-UHFFFAOYSA-N 381.881 4.268 0 40 GIAB CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2c(Cl)nc3ccccn23)cc1 95989692 UGFUHTGRKNCTIO-OAHLLOKOSA-N 385.851 4.057 0 40 GIAB CC(C)Cn1c(CCCNC(=O)c2cc(-c3ccco3)n[nH]2)nc2ccccc21 96231379 LDGMMWVGSWQCIP-UHFFFAOYSA-N 391.475 4.038 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCC[C@H]1C)n2C(=O)N(C)C 96264206 HPKKWWXLOXBJQM-OAHLLOKOSA-N 380.492 4.331 0 40 GIAB CNC[C@H]1CC[C@H](c2cc(CN(C)Cc3cccc4cccnc34)n(C)n2)CC1 100687702 SINFODVGMMVUPA-KDURUIRLSA-N 391.563 4.094 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C1=O 102722735 SYBDVGVMJKJPBQ-ACIOBRDBSA-N 398.462 4.355 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1C(=O)NCCc1ccccc1 104095641 GWDKMDYMJJQXPD-UFYCRDLUSA-N 376.500 4.424 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219581863 ZBHWURFJKNDOBT-ROUUACIJSA-N 387.451 4.410 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@H](C)COc1ccc(OC)cc1 225030464 UJBOQQVWONFVME-UZUQRXQVSA-N 397.515 4.315 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225101171 HXNIGTMCXTUQEK-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB Cc1cnc(C(=O)N2[C@H](c3ccccc3)C[C@@]3(C)[C@@H]2CCCCCN3C)cn1 257316199 VEOPNXWBYUNCCS-FUDKSRODSA-N 378.520 4.005 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC 260814592 KZWIPDTVVDPCMH-GXZWQRSESA-N 377.481 4.184 0 40 GIAB c1coc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)c1 306126371 DTPXWBALRYZYRY-UHFFFAOYSA-N 375.472 4.437 0 40 GIAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3)c2)o1 409182764 OAZPWBKQJHCVLD-UHFFFAOYSA-N 383.787 4.208 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 524731303 RZGJENDNOSHPQS-YDWJEQILSA-N 384.951 4.304 0 40 GIAB biogenic Clc1cc(-c2nc([C@@H]3CCCCS3)no2)cnc1OC1CCOCC1 651264113 FRIDKLBVESKGGK-AWEZNQCLSA-N 381.885 4.301 0 40 GIAB Cc1cccc(C)c1OC[C@H](NC(=O)Nc1ccnc(N(C)C)c1)C(C)(C)C 1674024646 ININWEIWTXMWMU-SFHVURJKSA-N 384.524 4.380 0 40 GIAB O=C(CCc1ccccc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1 728241 KEIMJJTWSLMEAT-SFHVURJKSA-N 396.796 4.269 0 40 GIAB O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1 778003 JXKLDFJOKAQKDY-UHFFFAOYSA-N 381.023 4.012 0 40 GIAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 841959 DBOXGEFHJSNPDL-KRWDZBQOSA-N 383.249 4.023 0 40 GIAB CSc1ccc(NC(=O)N2CCC(c3nc(-c4ccncc4)no3)CC2)cc1 1359355 UADBZYVCZHNGRL-UHFFFAOYSA-N 395.488 4.265 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2SC(Nc3ccc(Cl)cc3)=NC2=O)cc1C 1624444 ACQSRWGWHHIWSG-INIZCTEOSA-N 387.892 4.396 0 40 GIAB COc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Br)cc23)cc1 2468511 WPMOQEWUHPBHGT-QAPCUYQASA-N 389.249 4.227 0 40 GIAB CCO/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2cc(OC)ccc21 3201203 DYLRQJVQODWDIY-GZTJUZNOSA-N 391.345 4.278 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N(C)Cc1ccccc1 3244653 SCUIVZLGDHWGJB-UHFFFAOYSA-N 398.846 4.119 0 40 GIAB O=C(COC(=O)c1cc(Cl)ccc1Cl)NCCc1ccc(Cl)cc1 3369731 BJXQOIVPERYWFX-UHFFFAOYSA-N 386.662 4.163 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 3422744 JSXAMSFIMJXYNQ-UHFFFAOYSA-N 384.259 4.291 0 40 GIAB COc1ccccc1CCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 3430530 OQUBYIIGJLVJJG-UHFFFAOYSA-N 395.484 4.348 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(F)c(F)c1 3453472 GUBAVCBZXMDCMC-UHFFFAOYSA-N 395.361 4.384 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2ccc(Br)cc2)c1 3524969 GITVFACQBSOTSG-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 4125038 ATXXWKBLLHUZCR-IATRGZMQSA-N 396.413 4.397 0 40 GIAB Cc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc(F)cc3)n3ccccc23)c1 4585212 ZMXJYXZZVLTYHI-UHFFFAOYSA-N 387.414 4.452 0 40 GIAB COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC(C)=O)cc34)oc12 4586268 CPLVOJWYAFYLRX-UHFFFAOYSA-N 378.380 4.491 0 40 GIAB biogenic Cc1ccc(/N=c2\scc(-c3ccccc3)n2CCN2CCOCC2)c(C)c1 4614786 NPHLBRVNIWEKIT-VHXPQNKSSA-N 393.556 4.398 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C(C)C)cc1 4736114 NKUDRUUOEOMYQN-CYBMUJFWSA-N 386.477 4.247 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(Br)cc1)CC2 4954551 UCVWYDSCTUOUEN-GFCCVEGCSA-N 390.277 4.226 0 40 GIAB Cc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1 5049233 ZPXQDWLBSHVOEI-OAQYLSRUSA-N 377.509 4.432 0 40 GIAB COc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O 5441483 QIMISVIHEQRYQY-UHFFFAOYSA-N 392.377 4.483 0 40 GIAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)c1c[nH]c2ccccc12 5579416 VGFMNZRUHYVPFN-LBPRGKRZSA-N 382.514 4.312 0 40 GIAB OC1=Nc2c(c(O)nn2C2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)SC1 5636307 IAOFZYZWNXLHJX-QGZVFWFLSA-N 387.461 4.247 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCCCC1 5700457 XUCJLZAHONKUNF-UHFFFAOYSA-N 392.565 4.012 0 40 GIAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cccc(O)c1 5755489 CPPWJBIOCCBGPZ-JOCHJYFZSA-N 380.371 4.496 0 40 GIAB O=C(O)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 5899608 SJGXKCIAKKDZRK-UHFFFAOYSA-N 390.464 4.030 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1 5969117 HETACKKJEOTUNG-UHFFFAOYSA-N 388.423 4.043 0 40 GIAB Cc1nc(N2CCN(c3ccccn3)CC2)c2c(-c3cccs3)csc2n1 6510533 YVTTXJJDDJDQJG-UHFFFAOYSA-N 393.541 4.450 0 40 GIAB O=c1c(Cl)c(Nc2ccc(Br)cc2)cnn1Cc1ccccc1 6590255 GMVWDWYDGTUROR-UHFFFAOYSA-N 390.668 4.451 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 6629904 GEOCJLGOPSGKLR-UHFFFAOYSA-N 375.925 4.309 0 40 GIAB CCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc2ccccc2c1 6636604 OWFAIBWJDPDOOP-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB CC(C)Cn1c(=O)c(CCC(=O)Nc2ccccc2)nc2cc(Cl)ccc21 6757738 PDMGBPPCZPWCTR-UHFFFAOYSA-N 383.879 4.277 0 40 GIAB c1ccc(-c2nc3sccn3c2CSc2nnnn2-c2ccccc2)cc1 7049071 QTCWUDQGDSQPIL-UHFFFAOYSA-N 390.497 4.331 0 40 GIAB CCc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3C)n2)cc1 7502003 IVMGOKNUHDKRNT-UHFFFAOYSA-N 391.500 4.311 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8777560 NNHROLUUFCNGOA-FQEVSTJZSA-N 376.456 4.235 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc2nc(N3CCCC3)sc2c1 10580097 XTDDBSJXHNDTGQ-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB CC(=O)c1csc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)n1 10858967 CXWZRUUZUGTJDS-UHFFFAOYSA-N 395.444 4.184 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N(C)C)cc1 11482237 LCWHQEYOFNGFLB-LBPRGKRZSA-N 395.286 4.172 0 40 GIAB CN1C(=O)[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 12124533 ZZDDZLUSSSJRHQ-QPPBQGQZSA-N 381.435 4.060 0 40 GIAB O=C(Cc1cnc(-c2c(Cl)cccc2Cl)s1)NCc1cccnc1 12324240 PVDZAPAJSCBSCK-UHFFFAOYSA-N 378.284 4.371 0 40 GIAB CC(=O)c1ccc(N2CCN([C@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1 12542611 XLLFGZVYRLPQKX-QGZVFWFLSA-N 390.487 4.131 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)c1 12556370 GURGCOKAUZAWOQ-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB Cc1nc2cc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)ccc2o1 12740526 NALMUDPETABBGD-SNVBAGLBSA-N 375.222 4.305 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@@H]1c1cccnc1 12742120 NVNRLZMKTKDVBO-OAHLLOKOSA-N 390.814 4.280 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12818753 FFRWJSAZMTZLLB-JRUMVTRASA-N 388.458 4.111 0 40 GIAB CCOCc1c(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)oc2ccccc12 12852625 VSERQWDSKXJJDC-UHFFFAOYSA-N 378.428 4.131 0 40 GIAB COc1ccc(-c2nc(C(=O)N(C)Cc3cccc(F)c3)cs2)cc1OC 12909869 AJHROXQNRKYREM-UHFFFAOYSA-N 386.448 4.239 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(-c2ccsc2)n1 12945253 NQUWDBJVNPIKIN-UHFFFAOYSA-N 387.486 4.020 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12984661 BCASYVADWQYWFR-IBGZPJMESA-N 391.446 4.144 0 40 GIAB C[C@@H]1CCCN(C(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)C1 13579604 MQUUUYZIKZGRKR-VVRYKASASA-N 387.483 4.197 0 40 GIAB O=C(CCC1CCCCC1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1 13944490 XVUIXHNRSXRYBC-INIZCTEOSA-N 398.532 4.358 0 40 GIAB O=C(Nc1ccccc1SCc1ccccc1)c1ccc(-n2cnnn2)cc1 14180266 IPVQJOBOYADZOS-UHFFFAOYSA-N 387.468 4.207 0 40 GIAB NC(=O)CCN(C(=O)c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1 14198785 GBWZWHBPDQTTSW-UHFFFAOYSA-N 378.403 4.140 0 40 GIAB CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 14664098 LPSNLOURAGJQDH-UHFFFAOYSA-N 378.428 4.249 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 15300612 VJNBMNAUFAKJSW-GOSISDBHSA-N 395.459 4.100 0 40 GIAB COc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC)c(Br)c2)c1 16409881 BHTFUQINSZUTAL-MDWZMJQESA-N 387.233 4.012 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 18241425 NZLYGEXPIQJXGN-KDURUIRLSA-N 376.456 4.181 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)CC3CCCCC3)C1)N2 19127665 DWLMFEBUHITNHV-OKZBNKHCSA-N 394.510 4.391 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(-n2cccn2)ccc1Cl 19665021 VCGIHOMXKCBTLL-UHFFFAOYSA-N 381.848 4.297 0 40 GIAB COc1ccc(Cc2ccc([C@H]3CN(Cc4ccc(F)cc4)CCO3)nc2)cc1 19693015 SITRPAQGEUKAIW-XMMPIXPASA-N 392.474 4.394 0 40 GIAB O=C(O)c1nn(-c2ccccc2)cc1/C=C/c1nnc(-c2ccc(Cl)cc2)o1 19810679 UNDKYWFYRPNAKF-DHZHZOJOSA-N 392.802 4.444 0 40 GIAB Cc1ccc(C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)Nc1ccccc1 20460123 KUENYWSFAUBCSV-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N2CCCCC2)CC1 21556942 JGQPJGDPOQZKEY-UHFFFAOYSA-N 387.524 4.263 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)COc2cccc(C(F)(F)F)c2)c1 25286690 MBLJLKOUZYSZGT-UHFFFAOYSA-N 390.365 4.001 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 30942607 ZNQGLPYGJBJEDM-UHFFFAOYSA-N 390.487 4.020 0 40 GIAB Cc1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)c(C)c1 32072136 IYAPGGLXSSFMCX-NRFANRHFSA-N 397.906 4.386 0 40 GIAB Cc1cccc(C(=O)NC(=S)/N=c2/[nH]c3c(Cl)c(Cl)ccc3s2)c1 32127674 XGNJSGILAKTSNU-UHFFFAOYSA-N 396.324 4.460 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 32902155 JYZZKEVFRRVXOF-SWLSCSKDSA-N 387.505 4.035 0 40 GIAB CC[C@H](NC(=O)c1cnc2c(c1)c(C)nn2-c1ccccn1)c1ccc(C)cc1 32915799 FWHQDHXBSBNPMK-FQEVSTJZSA-N 385.471 4.313 0 40 GIAB COc1cc(-c2nc3ncccn3c2Nc2c(C)cccc2C)cc(OC)c1O 35615742 UIVSNRKMYYNGAX-UHFFFAOYSA-N 390.443 4.480 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)Nc1ccc(OC(F)(F)F)cc1 40024065 PNBSZDYWRUCFPQ-UHFFFAOYSA-N 393.365 4.255 0 40 GIAB CCCCc1ccc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc1 44221931 KSNDCRCAHGUYAG-UHFFFAOYSA-N 382.577 4.375 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)Cc1ccc(S(=O)(=O)N2CCCC2)o1 47280019 UXOXIRAXNDGLPW-HNNXBMFYSA-N 388.489 4.003 0 40 GIAB Cc1ccc(C(=O)CCC(=O)Nc2cccc(CN3CCCCC3=O)c2)cc1C 50796551 CRAWARYBCSSHIS-UHFFFAOYSA-N 392.499 4.418 0 40 GIAB C[C@H]1CCCCN1Cc1ccc(NC(=O)[C@@H](C)Sc2nncs2)cc1 55459042 ASQOBXXXAFLOOW-UONOGXRCSA-N 376.551 4.032 0 40 GIAB CC[C@H](c1nnnn1C(C)(C)CC)N1CCN(c2cc(Cl)ccc2C)CC1 57669822 NSXHWGWHJDYJAZ-QGZVFWFLSA-N 390.963 4.053 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@@H]2CCCC[C@@H]21 58158838 UUVWLXQQNDRRTH-RBBKRZOGSA-N 380.488 4.483 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nc(C2CC2)no1 58357858 GJWGEHUHUWISGZ-LLVKDONJSA-N 384.509 4.070 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 58391144 WWWHQFBOZBABGE-MRXNPFEDSA-N 398.413 4.104 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2ccc3cc[nH]c3c2)c2ccccc2S1 58796168 TYJCHQHEEMGWJB-AWEZNQCLSA-N 380.469 4.242 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)c1 61997161 CJQOZDZCAQBYHX-UHFFFAOYSA-N 382.416 4.398 0 40 GIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)c(C)c1 62017941 CIKRSOQOEYKXJL-UHFFFAOYSA-N 380.513 4.132 0 40 GIAB CC(C)Oc1ccc(/C=C/C(=O)Nc2ccccc2OCCn2ccnc2)cc1 63656866 VRZORTQBAJUPSB-FMIVXFBMSA-N 391.471 4.401 0 40 GIAB O=C(NCc1ccccc1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787978 OGMPLBDBDBNUTC-UHFFFAOYSA-N 395.871 4.006 0 40 GIAB O=C(Nc1ccc2oc(=O)ccc2c1)N1CCC(Nc2ccc(F)cc2)CC1 65826844 JWSPASZGOPCAER-UHFFFAOYSA-N 381.407 4.041 0 40 GIAB O=C(N[C@@H]1CCCOc2ccccc21)N1CCC[C@@H]1c1cccc2c1OCCO2 67080792 RUXHQQTWDORNCH-RTBURBONSA-N 394.471 4.218 0 40 GIAB CCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2cc(C)[nH]c2c1=O 67238449 SVOZPXPWWKABNW-UHFFFAOYSA-N 398.532 4.181 0 40 GIAB Cc1cc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)on1 69773660 USQHOCFNVGKHRM-QGZVFWFLSA-N 384.867 4.456 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1Cl 72227326 ZHVYVMWKQMDEFG-UONOGXRCSA-N 386.076 4.171 0 40 GIAB Cc1c(C(=O)N2CCC3(CCCCC3)C2)sc2nc3n(c(=O)c12)CCCCC3 78877473 XOGPJDCFOTZFJZ-UHFFFAOYSA-N 399.560 4.289 0 40 GIAB Cc1noc(CCCSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n1 78879601 BSZJXCMHUYITKY-UHFFFAOYSA-N 395.488 4.311 0 40 GIAB CN(C)c1cccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 80346250 IJLBTVLHTXJZGO-UHFFFAOYSA-N 379.533 4.387 0 40 GIAB Cc1cc(CS(=O)(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)no1 95398176 JBUAGNBFJITTCW-GFCCVEGCSA-N 388.411 4.057 0 40 GIAB CC(C)c1ccc(/C=C/CC(=O)NCCNC(=O)c2ccccc2Cl)cc1 95450212 DKDXOCSVMQGEKJ-AATRIKPKSA-N 384.907 4.413 0 40 GIAB CCN(CCC1CCN(c2cc(C)nc(-c3ccccn3)n2)CC1)CC1CC1 95458054 RLIBBPRYHJPGMX-UHFFFAOYSA-N 379.552 4.185 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)n[nH]3)CC2)cc1C 98212824 BUTOPHXIJYPZOF-UHFFFAOYSA-N 380.517 4.154 0 40 GIAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3CCCC(=O)c2ccc(C)cc2)cc1 100159804 BTLVJPHRSSORQX-FGZHOGPDSA-N 393.527 4.481 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 205621887 VDMAFNAQMRGBHU-RGEXLXHISA-N 392.480 4.475 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)cc1 219310625 RXTGNDJDXOPBQH-GOSISDBHSA-N 391.439 4.072 0 40 GIAB O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1 222633240 NZBCYGMXKZTWOJ-UHFFFAOYSA-N 380.835 4.309 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1cccc(Cl)c1)CC(C)(C)O2 222771120 WOHXXVZHHDIOQS-QGZVFWFLSA-N 375.852 4.146 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223150610 LDDVAJFEEZEOFR-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223679814 AGOFQQPAIVEVFZ-IBGZPJMESA-N 398.572 4.090 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1 223755499 YEXDAJDECYSEQZ-RTWAWAEBSA-N 392.528 4.223 0 40 GIAB COc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)c(Cl)c1Cl 223851663 JURJSOYSNKZLSZ-UHFFFAOYSA-N 394.707 4.176 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2F)cc1N(C)S(=O)(=O)c1ccccc1 224291696 ANJKWMVZTJMMSR-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1cccc(CN2CCCC2)c1 224624975 WHVXOSOMOGMCQQ-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225134560 IKLPMUIBZVQVGP-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225193694 CSNCUYSUYPWNCS-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCC[C@@H](C)C1 225635511 PBHMGWBUHIJJRX-DNVFCKCGSA-N 388.552 4.331 0 40 GIAB FC(F)(F)c1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1 225742568 JEFZDJCGXXEHEY-UHFFFAOYSA-N 393.478 4.440 0 40 GIAB CCOc1ccccc1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1 225820377 FBLIRNRRTPFEME-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935398 CLAUBIPPONVXDV-CYBMUJFWSA-N 389.956 4.161 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)c1ccc2ncsc2c1 238865435 LQWXTYQQMHDGPH-SFHVURJKSA-N 386.523 4.085 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)CCSc3ccccc3)C[C@H]2c2ccccc2)n1 238927834 UUHOHBFKASVVHS-VQTJNVASSA-N 393.512 4.270 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2c(F)cccc2Cl)cc1 245226350 SGKXORNSFXXMSD-ISZNXKAUSA-N 397.833 4.370 0 40 GIAB CN1C(=O)CCCC[C@]12CN(CCOc1ccc(F)cc1)C[C@H]2c1ccccc1 257218470 DDGJCPALOUEDRW-LADGPHEKSA-N 396.506 4.075 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257259322 KXUKHSKMVVGHHZ-QGZVFWFLSA-N 392.503 4.306 0 40 GIAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(NC(C)=O)cc2)CC1 257302563 SDJTWNOGJWXBKD-XMMPIXPASA-N 396.531 4.404 0 40 GIAB CC(=O)N[C@]1(C)C[C@H](c2ccc(Cn3cccn3)cc2)O[C@@H]2C[C@H](C)CC[C@H]21 257321505 WBYQLAWZAGIPEP-ZLVRZWSFSA-N 381.520 4.092 0 40 GIAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)c1cccnc1)[C@@H]2Cc1ccccc1 257337627 YTPSQOUVVDNKJT-JAWPICGBSA-N 389.543 4.170 0 40 GIAB Cc1nc(C(C)C)sc1[C@@H](C)N(C)S(=O)(=O)c1ccc2c(c1)CCCO2 540040681 ABTWNFFUYUEOOH-CQSZACIVSA-N 394.562 4.282 0 40 GIAB CC[C@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3ccnc(OC)c3)ccc21 585105874 WALAHAWVNIKWGJ-INIZCTEOSA-N 380.488 4.198 0 40 GIAB CC(C)c1noc(CCNC(=O)N2CCC([C@H](F)c3ccccc3F)CC2)n1 606442466 UGFJPCWAMZMWCX-SFHVURJKSA-N 392.450 4.007 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cccc(F)c1)C[C@@H](c1ccc(F)cc1)CC2=O 618256640 KQDNXXSJNWXGRW-CYBMUJFWSA-N 390.393 4.194 0 40 GIAB COc1ncc(CN(Cc2ccccc2)[C@H](CO)c2ccccc2)cc1Cl 1648040790 BCRUOKBWCFARCK-OAQYLSRUSA-N 382.891 4.479 0 40 GIAB CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C1CCCCC1)CCO3 2037976988 YFQJMSFYJLQNOL-JXHRLWIKSA-N 387.520 4.045 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)OC3CCCC3)CC2)n1 2056226454 RVXCVRKKMAWHBI-NRFANRHFSA-N 399.535 4.176 0 40 GIAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NC(C)C)o2)cc1 635299 SLXYIPBAWVTNOO-UHFFFAOYSA-N 386.473 4.312 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 660122 QNTREQDDPJBTED-ZHRRBRCNSA-N 382.529 4.032 0 40 GIAB O=C(N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccnc1 973347 ZXQNUOSILKBVBP-ZDUSSCGKSA-N 379.074 4.273 0 40 GIAB CCCOc1ccc(NS(=O)(=O)c2cccc(C(C)=O)c2)cc1OCCC 2653800 ZITRDSDBOADITJ-UHFFFAOYSA-N 391.489 4.268 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1nc(-c2ccccc2)cs1 3222593 PLUXZFAPFUTKLX-UHFFFAOYSA-N 390.823 4.398 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(OC(F)F)cc1 3282375 BGYQIEAOTXWXMS-UHFFFAOYSA-N 391.704 4.015 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3465681 QEYAWOWTODYHCU-UHFFFAOYSA-N 384.480 4.034 0 40 GIAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)OCc2ccccc2)c2ccco2)cc1 4519058 LRRPGRULTIRXGO-FQEVSTJZSA-N 399.468 4.029 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 4573401 XDBUJJZDYLSKDH-LBPRGKRZSA-N 380.227 4.010 0 40 GIAB COc1cccc(NC(=O)COc2c(C)cc(Br)cc2Cl)c1 4579964 WUUIHUXJMZJQSJ-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB Nc1nc2n(n1)[C@H](c1c(Cl)cccc1Cl)C[C@H](c1ccc(F)cc1)N2 4691057 DZXYYDMFBBWPNL-KGLIPLIRSA-N 378.238 4.453 0 40 GIAB CCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)c1ccc(Cl)cc1 5020904 KFCJZPFXICPYFT-LBPRGKRZSA-N 388.880 4.078 0 40 GIAB N=C1S[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1c1ccccc1 5068774 QRPBAHWDNDSVSX-AWEZNQCLSA-N 394.283 4.405 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@@H]2c1ccccc1 5163353 VEELQIXZSCAPOE-LJQANCHMSA-N 393.406 4.178 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2)cc1 5179959 ADXQCLYTPDNLTO-GJZGRUSLSA-N 392.528 4.493 0 40 GIAB C[C@@H](NC(=O)COC(=O)CCCc1nc2ccccc2s1)c1ccccc1 5213066 GZJKILYPBAYGDR-OAHLLOKOSA-N 382.485 4.040 0 40 GIAB Cc1nc(SCC(=O)N2CCc3ccccc32)c2oc3ccccc3c2n1 5215451 GVHCZMAASGRHOW-UHFFFAOYSA-N 375.453 4.366 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 5228977 PPDSUUMBXOWTAP-UHFFFAOYSA-N 394.500 4.439 0 40 GIAB CC(C)c1ccc(-c2nnn([C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2)cc1 5255385 JJYUSXUMPIVANB-HUUCEWRRSA-N 381.455 4.041 0 40 GIAB O=c1nc(SCc2ccccc2Cl)c2c(n1Cc1ccncc1)CCC2 5264373 GGIFZSAIUDFRJW-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc2ccccc2c1 5318419 GURDYRRFLSBYRI-UHFFFAOYSA-N 389.480 4.129 0 40 GIAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1ccc(Cl)cc1Cl 5680378 AHDAEVBEYIRXAK-QGZVFWFLSA-N 381.284 4.339 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2C)c1 6352428 FFLGZISXNXTBSO-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB C[C@@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)c1ccccc1 6604890 ZDYNKLCUXVTADY-QGZVFWFLSA-N 387.549 4.100 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C1=O 6657381 JCUOAJBXGPPWTD-GZTJUZNOSA-N 385.441 4.488 0 40 GIAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2cn(C)c4ccccc24)N3)C1 6708418 BOIDWPYHJDUPIL-IBGZPJMESA-N 380.517 4.435 0 40 GIAB O=c1c(Cl)c(N2CCc3ccccc3C2)cnn1Cc1ccc(Cl)cc1 6758340 WKQSSYAKVYISCN-UHFFFAOYSA-N 386.282 4.161 0 40 GIAB Cc1ccsc1CN(C)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 7229883 FNKZZQWSLPBDNL-UHFFFAOYSA-N 398.557 4.265 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nnc(Cc3ccccc3)n2C)c1 7299414 SODXPEJBPCKKCC-MRXNPFEDSA-N 380.517 4.142 0 40 GIAB Cc1cc(C(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CC1 7575545 JGVWNGVVKSIZGH-LRYXAPPNSA-N 384.520 4.070 0 40 GIAB CCOC(=O)c1c(NC(=S)NCCc2ccc(OC)cc2)sc(C)c1C 7988797 JCRFBWPMUJDVKH-UHFFFAOYSA-N 392.546 4.079 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc2c(s1)CCC2 8188935 MFDVVUZKPFSDGU-UHFFFAOYSA-N 378.501 4.474 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc2c(c1)CCC2 8395278 WTNFBVVQBXEEHR-UHFFFAOYSA-N 376.412 4.038 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 9413586 KQAODFDFHLJSFH-UHFFFAOYSA-N 397.471 4.039 0 40 GIAB CC(C)[C@H]1C[C@](CC(=O)NC[C@@H]2CCCO2)(Cc2ccccc2Cl)CCO1 9477286 LRGKQJCLUPBOEQ-CZTZKLFOSA-N 393.955 4.389 0 40 GIAB CCC1CCC2(CC1)NC(=O)N(Cc1csc(-c3cccs3)n1)C2=O 9494073 OZCQGHUTKKFXBQ-UHFFFAOYSA-N 375.519 4.262 0 40 GIAB O=c1c2cc(Br)ccc2ncn1CCCOc1ccc(Cl)cc1 9953810 DWUWFKSRMQTIKV-UHFFFAOYSA-N 393.668 4.282 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cc(C)ccn3)[C@H]2c2cccs2)cc1 10430711 GNPIRVZDXCHOJT-UWJYYQICSA-N 391.496 4.493 0 40 GIAB O=C(CCCNC(=O)c1ccco1)NCc1ccc(-c2ccc(Cl)cc2)o1 10811009 WEVYEMAJUGODJH-UHFFFAOYSA-N 386.835 4.019 0 40 GIAB CC(C)c1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1 11694847 FEPAYXGJEZOWOQ-XPGWFJOJSA-N 375.476 4.060 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)on1 12422285 RECWWYMEKNRPBP-UHFFFAOYSA-N 384.848 4.488 0 40 GIAB CCOCCCN1COc2ccc3c(=O)c(-c4ccc(OC)cc4)coc3c2C1 12442680 ALTQXKGQPPAXAN-UHFFFAOYSA-N 395.455 4.047 0 40 GIAB biogenic Cc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2Br)cc1 12770148 QDRCYZHZFMMHFS-INIZCTEOSA-N 380.307 4.283 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 12979128 SNCQGXHZSAKYOU-UHFFFAOYSA-N 398.846 4.319 0 40 GIAB COc1ccc(C(=O)Nc2cccc(/C=C/c3nc4ccccc4c(=O)[nH]3)c2)cc1 13598235 IQRXYEMPERSZSB-NTEUORMPSA-N 397.434 4.354 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C)C4)cc(OC)c1OC 15084981 XLQWDCOKSPZSMJ-SMDDNHRTSA-N 387.501 4.373 0 40 GIAB CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3ccccc3Cl)CC[C@@H]21 19235226 SUDQUXQVQCPRJX-FUDKSRODSA-N 382.935 4.485 0 40 GIAB CCC(=O)N1CCC[C@](Cc2ccc(-c3ccccc3F)cc2)(C(=O)N(C)C)C1 19498600 ICPNONABBDXJDD-XMMPIXPASA-N 396.506 4.142 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C(=O)c2cccc(-n3cccn3)c2)cc1 19554806 USTXKNMYVOEBPT-UHFFFAOYSA-N 398.466 4.119 0 40 GIAB CN(C)c1ncc(-c2ccncc2)c([C@@H]2CCCCN2Cc2ccc(F)cc2)n1 19585267 JMZRJJGNYJEKRH-NRFANRHFSA-N 391.494 4.471 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@@H]2CCCN2C(=O)c2cn(C)nc2C)n1 19690867 SFEUXVPJQIGLTC-QHCPKHFHSA-N 388.515 4.308 0 40 GIAB Cn1c(C(F)(F)F)nc2cc(NC(=O)Cc3cccc4cccnc34)ccc21 19716235 DFUBGEQPWXSHER-UHFFFAOYSA-N 384.361 4.322 0 40 GIAB CCCCC(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 20528683 OZTYWJWHTOBMBZ-XNTDXEJSSA-N 391.515 4.177 0 40 GIAB C[C@@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)NC1CCCCC1 21226611 YQTZRBQLNKUWBJ-OAHLLOKOSA-N 384.501 4.227 0 40 GIAB O=C(CC1CCCCC1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 21688249 AOQGMKHPPQGKJV-UHFFFAOYSA-N 383.561 4.425 0 40 GIAB CC(=O)c1csc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)n1 22139991 HRCLIINPDLHICI-UHFFFAOYSA-N 378.413 4.110 0 40 GIAB COc1cccc(OCC(=O)OCc2cc(-c3cc4ccccc4o3)on2)c1 22769022 YFUWHCBREZTMCE-UHFFFAOYSA-N 379.368 4.219 0 40 GIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@@H]2c2ccccc2)cc1 24929631 LIZRCKFUZDKBAC-GGAORHGYSA-N 392.499 4.192 0 40 GIAB COc1ccccc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1 28794401 BCGOFKMHBIBDLB-UHFFFAOYSA-N 390.848 4.337 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 30860399 RJKRJCCYEZXSMZ-WOIUINJBSA-N 382.548 4.481 0 40 GIAB C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 31540161 PLRQOCVIINWCFA-AHFDLSHQSA-N 378.553 4.088 0 40 GIAB in-vitro Cn1cnnc1Sc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1 32882658 SKDLIUQIXIMYKP-UHFFFAOYSA-N 399.526 4.404 0 40 GIAB CC(C)COc1cccc([C@H]2CC(O)=Nc3nc(N4CCOCC4)sc32)c1 36365412 BZLDWQLUVFGYCA-MRXNPFEDSA-N 387.505 4.138 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c1 38834758 IWKQOKOKKGNCML-INIZCTEOSA-N 388.895 4.208 0 40 GIAB O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)[C@H]1C[C@H]1c1ccc(F)cc1 46369430 DRBQWIHTXMDTTC-OALUTQOASA-N 396.849 4.431 0 40 GIAB Cc1ccc(CCCC(=O)NCc2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)cc1 48285916 SYFHTILYAOVNRQ-OYRHEFFESA-N 394.559 4.243 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc([S@](C)=O)cc3)ccc2n1-c1ccccc1 48434529 JUPIIDNJAYCVBA-MUUNZHRXSA-N 389.480 4.324 0 40 GIAB O=C(CNc1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 57697431 RSBNMBGTVKYLIZ-SFHVURJKSA-N 386.879 4.277 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)Nc2cccc(-c3noc(C)n3)c2)c1 58391163 XVINACCIAJWTES-LJQANCHMSA-N 378.432 4.423 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 62548769 NGTGUNDSYFTDHF-UHFFFAOYSA-N 395.418 4.150 0 40 GIAB Cc1noc(C)c1CNc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F 67958524 CJUVRRNLALTIMR-INIZCTEOSA-N 383.370 4.040 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2NC2CCC2)cc1 72213936 LCZDAYLCNVCVIW-HXUWFJFHSA-N 385.533 4.270 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(CCc3ccccc3)C2)n1 72345923 JDLUWBOJTFUCIA-LJQANCHMSA-N 376.479 4.287 0 40 GIAB Cc1cc(N2CC[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)nc(C)n1 72352435 PZLHSUKOWKRFLX-MRXNPFEDSA-N 394.544 4.440 0 40 GIAB CC1=C(C)C[C@@H](C(=O)N2CCC(c3ccc(Nc4ncccn4)cn3)CC2)CC1 72374363 HYWGORLAADQXKL-IBGZPJMESA-N 391.519 4.458 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCC1([C@@H](O)c2ccccc2)CC1 89478515 UJIDJTDUEAAQHV-ACJLOTCBSA-N 394.298 4.391 0 40 GIAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc1 95476336 HYPKJHBRQFUVQE-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB O=C(Nc1ccc(-c2ccccn2)cn1)c1nn(-c2ccc(F)cc2)c2c1CCC2 95977632 WVWNZJNHTXTTEH-UHFFFAOYSA-N 399.429 4.209 0 40 GIAB CC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)no1 96277413 IBISOYVOVLYRRC-SFHVURJKSA-N 385.851 4.282 0 40 GIAB O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCCC[C@H]1c1ccccc1 96347287 KPNCUMMDKDQWFA-KRWDZBQOSA-N 389.480 4.277 0 40 GIAB COc1c(O)ccc2c1[C@@H](CC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 98214404 UTNGZOZDCCIQFH-QGZVFWFLSA-N 391.423 4.420 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2cccc(F)c2)C3)cc1 100426311 VHZATIDQFDVRED-SFTDATJTSA-N 395.478 4.482 0 40 GIAB Cc1sc2nc(C)n(NC(=O)C34CC5C[C@@](C)(C3)C[C@@](C)(C5)C4)c(=O)c2c1C 102475766 ZERIUTXGVFKNOP-URFNRUGISA-N 399.560 4.450 0 40 GIAB CC(C)(C)SCCNC(=O)COc1ccc(Cl)cc1Br 218853533 LFAOUYQJHOVCOZ-UHFFFAOYSA-N 380.735 4.129 0 40 GIAB CC(C)C(NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(C)C 223965641 KVWFCPLJGFXRTG-UHFFFAOYSA-N 392.496 4.037 0 40 GIAB COc1ccc(C(=O)N2CCN(C)CC2)cc1CSc1ccc(Cl)cc1 224389745 HSOPKUZXSUPPGI-UHFFFAOYSA-N 390.936 4.029 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225735098 DCYKNUUQQHABIJ-AWEZNQCLSA-N 385.773 4.439 0 40 GIAB COc1cc(-c2nc3ccc(NC(=O)C(F)(F)F)cc3o2)cc(OC)c1OC 226271860 HVGYEBZHMIHSIH-UHFFFAOYSA-N 396.321 4.021 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 253508268 AWVQXSVXAYIKEY-NVMZSARCSA-N 398.591 4.486 0 40 GIAB Cc1cc(O)cc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1 257287197 POXLSWPTKVSTOJ-FQEVSTJZSA-N 378.428 4.391 0 40 GIAB CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2CC2)CC1 257327212 XAMMOVZWRDSJLG-UHFFFAOYSA-N 396.556 4.113 0 40 GIAB CCCC(=O)Nc1ccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1 408619884 CYHCVBJQQKTBLE-UHFFFAOYSA-N 384.329 4.243 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(C)c1 408988458 IAHIGECWSVXNPA-LJQANCHMSA-N 399.878 4.426 0 40 GIAB CCOc1cc(CNc2ccccc2C)cc(I)c1O 409119974 RNVODJZIYFSYQV-UHFFFAOYSA-N 383.229 4.316 0 40 GIAB CC1(C)C[C@@H](NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)c2ccc(F)cc2O1 532539358 SRJREEAMHVYYSZ-LJQANCHMSA-N 397.425 4.112 0 40 GIAB Cc1cccc(-c2cncc(C(=O)Nc3cc(-c4nc(O)n[nH]4)ccc3C)c2)c1 564604924 FZIHGRPCMATDIR-UHFFFAOYSA-N 385.427 4.108 0 40 GIAB Cc1nc(COCC[C@@H]2CCOC23CCN(Cc2cccs2)CC3)cs1 585105211 QICZQIKGJJCURX-QGZVFWFLSA-N 392.590 4.491 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@H](c2csc(Nc3ccccn3)n2)C1 585293252 YUJUOSYRZYZLOJ-HVHJFMEUSA-N 380.473 4.294 0 40 GIAB CN(C)c1cccc([C@H]2CCCN2C(=O)NCCc2c[nH]c3ccccc23)c1 605213760 AGMKXNNYLMQUGD-JOCHJYFZSA-N 376.504 4.323 0 40 GIAB CC(C)CC(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643564224 ZNNYJNRSKQGXCV-IBGZPJMESA-N 388.552 4.221 0 40 GIAB Cc1cccc(-n2ncc(NC(=O)N[C@H](C[C@@H]3CCCO3)C(F)(F)F)c2C)c1 654110248 GTQYBRXMBXDCHN-DOTOQJQBSA-N 396.413 4.111 0 40 GIAB COc1cccc([C@@H](Cc2cc(C)cc(C)c2)N2C(=O)N3CC4CC3(C4)C2=O)c1 656804302 AQKBTFJNTCJELI-RUPGZQMFSA-N 390.483 4.022 0 40 GIAB Cn1nccc1-c1ccc(CCNC(=O)C2(c3cccs3)CCCC2)cc1 1889271550 QVCXCNHGSCSNNW-UHFFFAOYSA-N 379.529 4.319 0 40 GIAB CN(C)C(=O)C1(Nc2cccc(F)c2)CCN(Cc2ccccc2Cl)CC1 2055730214 MTEXJBMWRVZBJH-UHFFFAOYSA-N 389.902 4.014 0 40 GIAB CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1 718683 AGWQKXRHGLSDEX-YJBOKZPZSA-N 393.892 4.106 0 40 GIAB O=C(c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 866020 WHCQOICYHPFYHM-JKSUJKDBSA-N 396.388 4.309 0 40 GIAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccccc4F)n3c2c1 877285 KWXAZRLRBYKJLM-UHFFFAOYSA-N 396.447 4.069 0 40 GIAB CCCCNC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 2049969 CQNYDGJGOSRUMG-UHFFFAOYSA-N 380.345 4.084 0 40 GIAB C[C@H](CN(C)Cc1ccccc1)OC(=O)COc1ccc(Cl)cc1Cl 2180658 WXMUZYHQKYNBOO-CQSZACIVSA-N 382.287 4.436 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1 2571125 JDJPUHASHBVFMF-UHFFFAOYSA-N 383.345 4.078 0 40 GIAB COc1ccc(C(=O)CSc2nnc(Nc3ccccc3)s2)cc1OC 2616560 DIIVUGUUFKIPIM-UHFFFAOYSA-N 387.486 4.274 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 2703700 OXBFXYFEKNRPGN-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB O=C(NCCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 3115077 JAHZDMIQILIWPD-UHFFFAOYSA-N 379.287 4.324 0 40 GIAB Cc1nc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCCCO4)cs1 3186183 LGPCSGFUUNKTGV-UHFFFAOYSA-N 383.347 4.405 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1 3242975 QFWSLXXUSQREHB-UHFFFAOYSA-N 377.387 4.174 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1 3320386 JNKLDCLTRDHUGU-OAHLLOKOSA-N 385.435 4.484 0 40 GIAB COc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(OC)c1 4072176 VUEVZGXUZPIBGZ-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)c(OC)c1 4120062 PWERVLAJQJQOAR-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB COC(=O)CCCCCCCC(=O)N(C)c1ccc(OC(F)(F)F)cc1 4280881 HIVBSJSFXXALFB-UHFFFAOYSA-N 375.387 4.452 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1 4491953 NZIJRCURXAGCBM-OAQYLSRUSA-N 393.487 4.408 0 40 GIAB biogenic,in-vitro COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccs3)s2)c1 4511354 GQDWWPGIJXYYPE-UHFFFAOYSA-N 393.515 4.015 0 40 GIAB COCC(=O)Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1 4722517 ZBAADIFIZDTSMW-UHFFFAOYSA-N 378.215 4.295 0 40 GIAB Cc1nc(NC(=O)COC(=O)c2cc3c(s2)CCC3)c(Cl)cc1Cl 5308125 ANKFTNDBASNILP-UHFFFAOYSA-N 385.272 4.043 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cncc(Br)c1 5862725 NZLVOQZKNJKHFU-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)n2nc(-c3cccs3)nc2N1 5959516 GHGLRCDMZOECJA-KRWDZBQOSA-N 380.473 4.247 0 40 GIAB COc1ccc([C@@H](CNC(=O)CCc2c[nH]c3ccccc23)N2CCCC2)cc1 6083806 IFVYWZSWLZTYHG-HSZRJFAPSA-N 391.515 4.062 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1C 6235037 VFHRENFHAACSHE-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cc(C(=S)N2CCOCC2)ccc1OCc1cccc2ccccc12 6627952 HRWBMBUURULZAC-UHFFFAOYSA-N 393.508 4.435 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1 7780996 PIPCMNAALGMEGP-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(COc2ccccc2)cc1 7987619 MNCGGZVOJAUFNR-QHCPKHFHSA-N 386.495 4.270 0 40 GIAB O=C(COCc1nc2ccccc2s1)NCCc1ccc(Cl)cc1Cl 8134993 FWIGGXMBHKKQIN-UHFFFAOYSA-N 395.311 4.479 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)OCc1cccc(C(F)(F)F)c1 8155969 UQXHEHRTUSBPJC-UHFFFAOYSA-N 376.334 4.257 0 40 GIAB COc1ccc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 8164816 PKZQLBRREHAATN-QGZVFWFLSA-N 391.876 4.164 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cccc2c1OC(C)(C)C2 8428859 YDEGMYPLVRXNQO-UHFFFAOYSA-N 391.471 4.220 0 40 GIAB COc1cccc(NC(=O)[C@@H](Sc2nncn2C2CC2)c2ccccc2)c1 8749287 CQJDRQKZRYSDSX-SFHVURJKSA-N 380.473 4.094 0 40 GIAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1 8830858 AGVTWNCHVVQYCH-UHFFFAOYSA-N 376.391 4.211 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3nc(C)cs3)n12 8845903 IFNLKLUYOJKXHL-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB COc1ccc(C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)c(OC)c1 9095400 QCFCDPYJKVDDOH-ZDUSSCGKSA-N 383.473 4.154 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1 9902982 JUCTXBGKOVDWED-UHFFFAOYSA-N 393.874 4.465 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10446115 NHAHEGAFQVXROW-KRWDZBQOSA-N 382.529 4.353 0 40 GIAB O=C(NCCc1cnn(-c2ccccc2)c1)C(c1ccccc1)c1ccccc1 11556122 KATUFUPWDPLKAA-UHFFFAOYSA-N 381.479 4.363 0 40 GIAB CSc1cccc(NC(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)c1 11856885 ZTSGXPGERONWAR-UHFFFAOYSA-N 385.416 4.332 0 40 GIAB Cc1cnc(-c2nc(NCc3ccccc3F)ncc2-c2onc(C)c2C)cn1 12156313 DVCRZDGPTZEFGA-UHFFFAOYSA-N 390.422 4.265 0 40 GIAB COc1ccc(Cl)cc1N1CSC2=N/C(=C\c3cccs3)C(=O)N2C1 12324646 QYQSCQXPNIRYTB-JYRVWZFOSA-N 391.905 4.118 0 40 GIAB COc1ccc(Cl)cc1-n1c(N)c(C(=O)NC2CCCC2)sc1=S 12416086 RBWOSKCXEOENIX-UHFFFAOYSA-N 383.926 4.185 0 40 GIAB C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)c1nc2ccccc2[nH]1 12538847 WXGXAVSZUZCRNU-ZDUSSCGKSA-N 399.541 4.298 0 40 GIAB CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccco1 12582232 ZUZVLFPEEHFSIK-QGZVFWFLSA-N 382.489 4.014 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)O[C@@H](C)C2 12587839 JOYORJCXNAPNGU-UONOGXRCSA-N 382.460 4.050 0 40 GIAB O=C(COc1cccc2c1CCC[C@H]2O)NC(c1ccccc1)c1ccccc1 12593144 SDFIWSOVTRDXNR-JOCHJYFZSA-N 387.479 4.341 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 14397524 ZOYYUFFMIDABJY-OAHLLOKOSA-N 384.451 4.294 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Br)cc1 16014383 LKDVCEMGWLTJIQ-UHFFFAOYSA-N 387.277 4.328 0 40 GIAB C/C=C/c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 16199634 TYXLSQVPNVZMLF-XBXARRHUSA-N 394.515 4.131 0 40 GIAB CC(=O)Nc1cccc(/C=C\c2nc(N)nc(N)c2-c2ccc(Cl)cc2)c1 17040148 YBGXPSTUBSFQLY-YHYXMXQVSA-N 379.851 4.090 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 17837517 IKSRGHUUMPZCBZ-HDICACEKSA-N 393.483 4.172 0 40 GIAB COc1ccc(OCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 18898942 FHIVQMCJAJFVBO-UHFFFAOYSA-N 397.906 4.098 0 40 GIAB O=C(C1CC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373270 HPOGZVNJXSMKFQ-GOSISDBHSA-N 385.471 4.008 0 40 GIAB c1cc(NCc2ccc(OC[C@H]3CCCO3)cc2)cc(OC[C@H]2CCCO2)c1 19738621 MHAUTJUGDLGDOF-DHIUTWEWSA-N 383.488 4.414 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N(C)Cc1ccc(OC)c(OC)c1 20109000 JTLOIFKXUOHDCY-MRXNPFEDSA-N 377.868 4.173 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Br)cc1Cl 21181156 XGIKWFNHHUSIFN-NSHDSACASA-N 398.684 4.367 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)c1C 22293008 XPXIYEJCIBFGGQ-GJZGRUSLSA-N 387.549 4.255 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)OCc2nnsc2Cl)cc1 23269645 VGLVYRHEFOPDAB-UHFFFAOYSA-N 390.852 4.086 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(-n3ccnc3)nc2)cc1 24775011 XTBPKNNFKFZQAL-FQEVSTJZSA-N 376.460 4.033 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N(C)[C@H](C)c3cc4ccccc4o3)CC2=O)c1 26142180 POKKNWQVSYKVIY-NVXWUHKLSA-N 392.455 4.014 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 26964932 QEEBRPGZBVVINN-FZCVUQAVSA-N 386.532 4.242 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(F)cc2)ns1 27580452 MGMYBPYZAIQJDM-AWEZNQCLSA-N 375.400 4.279 0 40 GIAB O=C(CSc1noc(-c2ccccc2)n1)Nc1ccc(OC(F)F)cc1 28527440 CXGPJWQSWDRPGB-UHFFFAOYSA-N 377.372 4.069 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1F 32719742 HXSYMDOUDINMQO-UHFFFAOYSA-N 396.418 4.260 0 40 GIAB CNC(=O)c1ccc(CNC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)cc1 32794888 QDBCYKPCJDCRHU-UHFFFAOYSA-N 395.547 4.002 0 40 GIAB Cc1nc(Nc2ccc(NC(=O)c3ccccc3F)cc2)cc(-n2cccn2)n1 35597359 KZGLYJQCEWQXAN-UHFFFAOYSA-N 388.406 4.106 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)CO[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 40047062 LMAITYBWRTXYKQ-DUXKGJEZSA-N 388.552 4.375 0 40 GIAB Cc1cnc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)s1 40073542 HRBXOGXVAHPRRZ-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB C[C@@H]1CCCN(Cc2ccccc2CNC(=O)Cc2c[nH]c3ccccc23)C1 40107099 MDUBIFMDGGDRLQ-GOSISDBHSA-N 375.516 4.259 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 40140061 WCVAKQPJVQILAE-KRWDZBQOSA-N 391.492 4.252 0 40 GIAB CC(C)(C)c1ccc(Br)c(S(=O)(=O)Nc2cccc(O)c2)c1 41105651 SXHJGZHXFSGQLP-UHFFFAOYSA-N 384.295 4.253 0 40 GIAB COc1cccc(-c2noc(CCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1 41185359 UITUGSKTQJBQBT-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB Cc1cccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)c1C 47232739 DNTLCUPRSMAGDT-UHFFFAOYSA-N 397.519 4.256 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)c1ccc(-n2ccnc2)nc1 57272834 LBVUONOMTCUISO-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(O)[nH]c(=S)nc2c1 63809139 AJHUBFDCSCCPTE-UHFFFAOYSA-N 380.454 4.374 0 40 GIAB CCOc1ccc(C(=O)Cn2nc(-c3ccc(CC(C)C)cc3)ccc2=O)cc1 67206877 KIMACSBRDMUEJY-UHFFFAOYSA-N 390.483 4.390 0 40 GIAB Cc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(C(C)C)c(=O)c2[nH]1 67236156 ZUCTUEUUJKEMIA-UHFFFAOYSA-N 398.532 4.468 0 40 GIAB CSc1ccc(Cl)cc1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl 68381716 KIWKCBZJHRMLME-UHFFFAOYSA-N 390.313 4.371 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccccn2)C1 72390572 XHWWIBGQBNXJRN-AREMUKBSSA-N 399.538 4.320 0 40 GIAB CC(C)N1CCN(c2cccc(NCc3ccn(-c4ccccc4)n3)c2)CC1 91065790 ZCEOHNHRKDACFU-UHFFFAOYSA-N 375.520 4.015 0 40 GIAB C[C@@H](NC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2)c1nnc2n1CCCC2 95424000 BEJWICAKQSCTPF-UKRRQHHQSA-N 386.565 4.318 0 40 GIAB C[C@H]1CSc2ccc(Br)cc2[C@@H]1NCC(=O)N1CCCCCC1 95466614 XMLLCCIUXLDPIX-SCLBCKFNSA-N 397.382 4.224 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1Cl 95481654 MUODXRSNDBADPH-UHFFFAOYSA-N 393.921 4.343 0 40 GIAB COc1ccccc1-c1cc(NC(=O)c2cc(C)no2)n(-c2ccc(C)cc2)n1 95950171 AJFFZTRGJDTLBN-UHFFFAOYSA-N 388.427 4.405 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cccc(C4OCCO4)c3)sc2C)cc1 95975791 KZBROGUGAYKHMA-UHFFFAOYSA-N 396.468 4.425 0 40 GIAB COCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(C)cc4)n3)c2c1 96037812 IWSKCPRNEAULQW-UHFFFAOYSA-N 391.427 4.225 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2OCC(=O)NCc2ccccc2)c1C 96191937 UHQRELTVHWKEGD-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)NCCC1=CCCCC1 98211311 ZKJOGWNKQVJFHU-UHFFFAOYSA-N 376.460 4.212 0 40 GIAB CC1(C)[C@]2(C)CC[C@]1(C(=O)N(Cc1ccccc1)Cc1ccccc1)OC2=O 100713440 SWKMHOXMQSEHBX-DNQXCXABSA-N 377.484 4.337 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223718328 DFNMQRXDVACECE-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccs2)N1c1ccc2c(c1)OCO2 223999620 KCVIXYHFSFRCBJ-MSOLQXFVSA-N 381.482 4.049 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)Oc1cccc2c1CCCC2 224316165 LXQNYTFEHFMUMB-QGZVFWFLSA-N 389.499 4.143 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSCc3ccc(F)cc3)s2)cc1 224738174 OKWCYJKSZMWVQK-UHFFFAOYSA-N 389.477 4.225 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1ccccc1CN1CCCC1 224787145 AIQPPODSNVCAHK-IBGZPJMESA-N 380.532 4.490 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(Br)c2)C1 225726883 BRVVBCNCPAKKHJ-OKILXGFUSA-N 384.387 4.104 0 40 GIAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1 257233350 GOXIXEZXBXLDRS-KRWDZBQOSA-N 398.434 4.224 0 40 GIAB Cc1noc(C)c1-c1cccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)n1 257274561 NLOVISHYKGITNG-UHFFFAOYSA-N 377.444 4.079 0 40 GIAB O=C(N1CCC[C@@H](Cc2ccccn2)C1)C1(Cc2ccccc2F)CCOCC1 257276977 NVYHHRSIDSPLEB-IBGZPJMESA-N 396.506 4.041 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3cccnc3)C2)o1 257300643 RVECBEIJPMIZMT-SFHVURJKSA-N 376.456 4.495 0 40 GIAB CCn1c(CN2CCC[C@H]2Cc2ccc(F)cc2)nc2cc(C(=O)O)ccc21 563967494 WWUIUGUWYUMWIB-SFHVURJKSA-N 381.451 4.101 0 40 GIAB O=C(N[C@@H](CCc1ccccc1)c1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CO)C2 663742882 JILHUMCWCGGXOD-MALNDZBISA-N 378.516 4.163 0 40 GIAB COc1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1OC 1501039859 ATVXOXWJFVSKEL-UHFFFAOYSA-N 398.513 4.303 0 40 GIAB CC(C)c1nccn1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615159329 UDVYBEBDLDKGRA-XLIONFOSSA-N 398.526 4.052 0 40 GIAB FC(F)(F)c1cccnc1OC[C@@H]1CCCN(c2ccnc(C3CC3)n2)C1 1776000690 FYAWXIBSSQMJOL-CYBMUJFWSA-N 378.398 4.063 0 40 GIAB Cc1cccc(CN2CCC[C@@]3(CCCN(C(=O)c4sccc4F)C3)C2)n1 2056224153 FGNXLPLPHSPKCQ-OAQYLSRUSA-N 387.524 4.109 0 40 GIAB COc1ccc2nc3c(cc2c1)[C@@H](O)n1nc(-c2ccc(Cl)cc2)nc1S3 688109 KRXPWQRNGAZLAV-GOSISDBHSA-N 396.859 4.159 0 40 GIAB COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C=CC(C)(C)O4 1531823 ORDAZKGHSNRHTD-VQTJNVASSA-N 394.423 4.008 0 40 GIAB biogenic,in-vitro Cc1c(Cl)ccc2c1NC(=O)[C@@]2(O)[C@@H](C(=O)c1ccccc1)c1ccccc1 1624387 WTTVOLUUKVXFHM-XXBNENTESA-N 391.854 4.455 0 40 GIAB Cc1cc2oc(C(=O)Nc3nnc(CC(C)C)s3)cc(=O)c2cc1Cl 2219107 WFIQBHHEEKTHTE-UHFFFAOYSA-N 377.853 4.057 0 40 GIAB COc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1N 2381769 FJBRKEUEWJZGHU-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCC1(N2CCCCC2)CCCCC1 3314995 RXUIHVLMZMYBND-UHFFFAOYSA-N 393.369 4.297 0 40 GIAB Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c1C 3319297 VQGZYLYABKTBCH-UHFFFAOYSA-N 380.271 4.126 0 40 GIAB CCCNCC(=O)Nc1scc(-c2ccccc2Cl)c1C(=O)OCC 3323373 OSOPUUWTRZLHHZ-UHFFFAOYSA-N 380.897 4.183 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)CCc1c[nH]c2ccccc12)N1CCCC1 3432625 DTEVWWNOMKIIOG-JOCHJYFZSA-N 391.515 4.062 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(C)cc2)s1 3494614 KDVWKHNDLHMWJV-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB COc1ccc(NC(=O)CSc2cc(C)nc3ccc(OC)cc23)c(OC)c1 4126905 FISDNNSNHLPEPZ-UHFFFAOYSA-N 398.484 4.300 0 40 GIAB CCC[C@H](C)c1nnc(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1 4815788 PQKQWECOXNINKY-VIFPVBQESA-N 396.900 4.314 0 40 GIAB COc1ccccc1-n1cnnc1SCc1cc(Cl)cc2c1OCOC2 4895020 KXLYAUVOMOPBFZ-UHFFFAOYSA-N 389.864 4.088 0 40 GIAB COc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc3c2=O)c1 4979293 BMFXRJZBUXULAE-UHFFFAOYSA-N 393.468 4.291 0 40 GIAB CCCC(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 6591734 UNCCFFPBGYFOLW-UHFFFAOYSA-N 384.324 4.186 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1 6727257 CWOOEMGRQIWDNT-GOSISDBHSA-N 385.851 4.117 0 40 GIAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1 6937308 NVTNZMBLGSORBS-GFCCVEGCSA-N 388.489 4.050 0 40 GIAB CCN(CC)Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1 6949605 BSWFWBYQKUNWQZ-UHFFFAOYSA-N 391.309 4.308 0 40 GIAB COc1ccc(N2C[C@H](C(=O)Oc3ccccc3-c3ccccc3)CC2=O)cc1 7928995 IYWAARBDOQKHMT-GOSISDBHSA-N 387.435 4.321 0 40 GIAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 8072132 KGYLAADPWWJHEL-UHFFFAOYSA-N 392.249 4.016 0 40 GIAB CCCCc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3)o2)cc1 8229639 QLONDDYETBFICR-UHFFFAOYSA-N 392.488 4.347 0 40 GIAB CCOc1cc(CNC[C@H](C)O)ccc1OCc1ccc(Cl)cc1Cl 8254586 YJOKXSRZVRLBDA-ZDUSSCGKSA-N 384.303 4.442 0 40 GIAB COc1c(Cl)cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1Cl 8302705 QYXONLZKYJDGKQ-UHFFFAOYSA-N 395.286 4.330 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)N(C)[C@H](C)c3nc4ccccc4s3)CC2=O)cc1 8347199 UFMKBIAJOYFICF-CVEARBPZSA-N 393.512 4.177 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O 8434562 BLUNJLXTNZBPCE-UHFFFAOYSA-N 388.423 4.452 0 40 GIAB COc1c(C)cccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 8570694 CBPFGLFAGALSSB-UHFFFAOYSA-N 386.407 4.057 0 40 GIAB Cc1[nH]c(SCC(=O)N2c3ccccc3C[C@H]2C)nc1Cc1ccccc1 8724981 VBZWEPUHMGEAMT-OAHLLOKOSA-N 377.513 4.379 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)NCCSc1ccc(Br)cc1 9053559 TXYGSFGKUVQDNW-UHFFFAOYSA-N 389.318 4.381 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nn(CC(C)C)c3nc4ccccc4cc23)cc1 9088608 FZWPHBAYZQIGDY-UHFFFAOYSA-N 394.500 4.350 0 40 GIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc[nH]2)c1 9471027 GRKBEUSQFRTEDV-UHFFFAOYSA-N 388.496 4.470 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C(=O)NC(c1ccccc1)c1ccccc1 10327277 CRBGJDLKBMHNQJ-UHFFFAOYSA-N 378.859 4.493 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 10336309 CNXJJPHBEDPGIY-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB COc1ccccc1CCC(=O)N1CCC(c2nc3ccccc3cc2N)CC1 12087772 KNXWPFSGMHEDSD-UHFFFAOYSA-N 389.499 4.164 0 40 GIAB O[C@@H](CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 12292426 WTWJMEWIEGPURL-SFHVURJKSA-N 399.840 4.376 0 40 GIAB Cc1cccc(-c2noc(C)c2C(=O)N2CCC(O)(c3cccc(C)c3)CC2)c1 12325300 LSNPVOGXUYXBNN-UHFFFAOYSA-N 390.483 4.391 0 40 GIAB Cc1cccc(-c2cc(CC3(C(=O)O)CCN(C(=O)C4CCCC4)CC3)on2)c1 12366493 DVSUNWUZNKKTTP-UHFFFAOYSA-N 396.487 4.076 0 40 GIAB Cc1nn(CN2CCN(c3ccccc3Cl)CC2)c(=S)n1-c1ccccc1 12552950 HTBHIBGWRXYBCI-UHFFFAOYSA-N 399.951 4.145 0 40 GIAB CC(=O)c1ccc(C)c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)c1 12846683 DKUFCQJEYYSMEK-UHFFFAOYSA-N 393.409 4.321 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(-c4cccc(C)c4)n3)ccc21 12899441 KJYVUQUCNGHSEX-UHFFFAOYSA-N 384.526 4.498 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 12945202 QKXKZGJYVUPPIT-UHFFFAOYSA-N 377.488 4.339 0 40 GIAB COc1cc(CN[C@@H](C)c2ccc(Br)cc2)cc(OC)c1OC 14137405 NBILIFDKVGBVMQ-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB COP(=O)(OC)c1nc(-c2ccccc2)oc1NCc1ccc(F)cc1 16751562 ILSQBQQQYNIAQI-UHFFFAOYSA-N 376.324 4.204 0 40 GIAB COc1ccc(/C=C\C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1OC 16959613 SOKCKMVFQXNSQZ-XFXZXTDPSA-N 390.483 4.394 0 40 GIAB CCOc1ccc2nc(NC(=O)Cc3csc(-c4ccccn4)n3)sc2c1 17366808 IYVAIUFLBLOMRQ-UHFFFAOYSA-N 396.497 4.395 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1 17970432 QRULHYKRLXJDMG-STQMWFEESA-N 378.266 4.102 0 40 GIAB CCOc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1 18058515 BSJOPBMZRMBOBA-QGOAFFKASA-N 391.452 4.182 0 40 GIAB COc1cc(CCNC(=O)C2(c3ccc(Cl)cc3)CC2)ccc1OC(F)F 18204877 NTYWAYSUMYOWTB-UHFFFAOYSA-N 395.833 4.341 0 40 GIAB COc1cc(OC)cc(OCC(=O)N[C@H](c2ccccc2)c2ccccc2C)c1 20460900 SDWPJVLPXLZURN-XMMPIXPASA-N 391.467 4.297 0 40 GIAB CC(C)Cc1ccc([C@@H](NC(=O)CNC(=O)C(C)(C)C)c2cccs2)cc1 24111472 ILCLKQMCMDUSPC-HXUWFJFHSA-N 386.561 4.315 0 40 GIAB COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)cc1 24118805 WZBRQDROQUOCHY-UHFFFAOYSA-N 394.446 4.052 0 40 GIAB COCc1c(C(=O)NCc2ccc(OC(F)(F)F)cc2)oc2ccccc12 24873057 HIVBBTCZTQUBTE-UHFFFAOYSA-N 379.334 4.408 0 40 GIAB CCCc1nc(CSc2nnc(-c3cc(OC)cc(OC)c3)o2)cs1 26013186 LHKBJFNCBMXQCQ-UHFFFAOYSA-N 377.491 4.455 0 40 GIAB Cc1cnc(C(=O)Nc2nc(COc3ccc(Cl)cc3Cl)cs2)cn1 26132059 WUPSHAHWOCWOSV-UHFFFAOYSA-N 395.271 4.380 0 40 GIAB CCCCCC[C@@H](C)NC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 26183711 TXAKIGOUNVKCNW-MRXNPFEDSA-N 377.504 4.219 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)CCCC)c(OC)c1 32114846 OGQIIRJAYLQKHC-UHFFFAOYSA-N 379.526 4.217 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2cccc(Cl)c2)CC1 32740830 ORAFOQFRXCSSBS-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB COc1ccc(OCc2noc(CN(C)Cc3ccc(SC)cc3)n2)cc1 32868769 XHAVTEKVHBBRHG-UHFFFAOYSA-N 385.489 4.011 0 40 GIAB CC(C)COc1ccc([C@@H]2CC(O)=Nc3nc(N4CCOCC4)sc32)cc1 36357927 BURUNLHHKZMDMY-INIZCTEOSA-N 387.505 4.138 0 40 GIAB CCCc1nnsc1C(=O)Nc1nc2ccc3sc(C)nc3c2s1 36709431 HLEGLLSVWPJXIE-UHFFFAOYSA-N 375.504 4.271 0 40 GIAB O=C(Nc1cccc(Br)c1)C1CCN(Cc2ccc(F)cc2)CC1 39761672 ZWFPQMXJLGUCHE-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB CCc1[nH]c(C(=O)Nc2ccc(CN3CCCC[C@@H]3C)cc2)c(C)c1C(=O)OC 40119469 SZTXSQZOVOBPMQ-HNNXBMFYSA-N 397.519 4.299 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1 40122617 YAIQDYPTSYVZOO-YVEFUNNKSA-N 388.876 4.019 0 40 GIAB CC1(C)Oc2ccc(NC(=O)CCCc3nc(-c4cccs4)no3)cc2O1 40145505 JATSFISDYQDHAS-UHFFFAOYSA-N 385.445 4.267 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)c1cccc(Oc2ccccc2)c1 48229836 MCFBORGCURFAGK-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB Cc1ccc(-c2nc(COC(=O)C3=Cc4cc(Cl)ccc4OC3)no2)cc1 48236087 KNIPHQLAVBUEML-UHFFFAOYSA-N 382.803 4.218 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1cccc2ccc(-n3ccnc3)nc12 49028073 KVHKXGZBVJVTEZ-UHFFFAOYSA-N 378.432 4.290 0 40 GIAB CCOc1ccc2cc(C(=O)Nc3ccccc3CN(CC)C(C)=O)[nH]c2c1 52905706 UJCCUDHTQVYYIY-UHFFFAOYSA-N 379.460 4.187 0 40 GIAB CN(Cc1nnc2ccccn12)C(=O)[C@H](Sc1ccccc1)c1ccccc1 58159868 YQDFXZIQDWERDM-OAQYLSRUSA-N 388.496 4.221 0 40 GIAB CCn1c(SCc2nc3ccccc3n2C)nnc1-c1ccccc1OC 58191088 GIOJKKAMAPSOCS-UHFFFAOYSA-N 379.489 4.153 0 40 GIAB O=C(N[C@@H]1CCOc2c(Cl)cccc21)C1CCN(Cc2ccccc2)CC1 69414318 ZUYDLVCWHQLQJD-HXUWFJFHSA-N 384.907 4.192 0 40 GIAB Cc1nc2ccccc2n1C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 72365988 RGUOIWKTMWZTAM-UHFFFAOYSA-N 376.435 4.442 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4ccc(F)cc4)C3)cc2n1 72397152 LMDOVUYHDLEJNF-AWEZNQCLSA-N 378.373 4.185 0 40 GIAB Clc1ccc(CCNc2cc(-c3ccncc3)nc(C3CCNCC3)n2)cc1 72397248 DDOWNUCLNXEHKJ-UHFFFAOYSA-N 393.922 4.314 0 40 GIAB O=C(c1ccnc(Oc2ccccc2)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1 79049394 CEKNKAHLZKWCJE-FGZHOGPDSA-N 399.494 4.078 0 40 GIAB O=C(O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 85342950 XJPJUPQDYCTAMO-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB O=C1C[C@]2(CCN(C(=O)C3(c4cccs4)CCCC3)C2)Oc2ccccc21 96367384 GLXSFWDNKUARMQ-NRFANRHFSA-N 381.497 4.196 0 40 GIAB CCCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 112120916 OWCJKOQPSARDIR-GOSISDBHSA-N 382.485 4.158 0 40 GIAB Cc1c(C(N)=O)c2ccccc2n1C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 216905442 QNDCOSGTSRIHJD-LLVKDONJSA-N 391.254 4.463 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 222881198 PUHRPXIBBVKUDM-NRFANRHFSA-N 380.488 4.281 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccc(OC)cc1 223442358 UZPSHGPWRXWAGS-LEWJYISDSA-N 392.528 4.084 0 40 GIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCOc1ccc(Cl)cc1 224179326 NXZWMAHEWBFPMB-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224310252 YUAHEYODVLTUTL-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224670940 VJDVFDKGHAEEDY-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(Cl)cc1 224716256 VRZFLFAFBZYPPA-UHFFFAOYSA-N 392.677 4.457 0 40 GIAB Cc1cc(NC(=S)NCCCN2C[C@H](C)C[C@@H](C)C2)ccc1Br 225728216 JXHQWLOOAUFRCS-ZIAGYGMSSA-N 398.414 4.412 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1(C2(C(=O)N3CCCCC3)CC2)CC1 225926539 WJVZRXNFNNFLQN-UHFFFAOYSA-N 396.409 4.097 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)[C@@H]3CC=CCC3)CC2)on1 257276599 NUKTZUAMEBTGKI-KZNAEPCWSA-N 382.508 4.130 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257289102 PWZFPGSOZWYOCE-QGZVFWFLSA-N 384.867 4.020 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3-c3ccncc3)N21 260788363 ZGSPHXYXFCIADS-XPGWFJOJSA-N 375.501 4.247 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCCc1cc2ccccc2o1 390828409 AWVMOJJCXUKKTI-UHFFFAOYSA-N 379.865 4.006 0 40 GIAB CCc1ccc(-n2nc3ccc(NC(=O)c4cccnc4Cl)cc3n2)cc1 408619948 DRPXXYYQAJBPMZ-UHFFFAOYSA-N 377.835 4.284 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c1 408648021 CBSFLLXNMZGXNS-HXHBTQRASA-N 391.467 4.022 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)NCC2CCC(C)(C)CC2)cc1C 535445083 FTVJEXVXLPHGJV-UHFFFAOYSA-N 381.542 4.095 0 40 GIAB O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)c1c[nH]nc1[C@H]1CCOC1 583909120 ZDDUDYIHGJVUIS-AWEZNQCLSA-N 379.464 4.090 0 40 GIAB CCCc1c(NC(=O)NC[C@@H]2CCC3(CCCC3)O2)cnn1-c1cc(C)ccn1 654038197 DBLVSGDFQARPBV-KRWDZBQOSA-N 397.523 4.142 0 40 GIAB CC(=O)N[C@@H]1[C@H]2CCCN(c3nc4cc(Cl)cc(Cl)c4o3)[C@@H]2C1(C)C 1615058056 BWIOYKOVGGDQLW-LYRGGWFBSA-N 382.291 4.264 0 40 GIAB Cn1nc(C2CC2)cc1C(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615129865 XDIUORZBGTWWOJ-HSZRJFAPSA-N 396.510 4.100 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)N2CCC([C@@H]3CCCCO3)CC2)cc1OC 1616044034 GBFLGNHWOCMOFA-LPHOPBHVSA-N 390.524 4.146 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)s1)c1ccccc1Br 1775968730 TUZGNXYJLWFJIS-CYBMUJFWSA-N 392.274 4.234 0 40 GIAB O=S(=O)(NCc1cc(-c2ccoc2)cs1)c1ccccc1Br 1775971823 NXSPDUKEZMMPRM-UHFFFAOYSA-N 398.303 4.249 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC(C)C)cc2c1 884411 OBIBPZGJSBHFPH-UHFFFAOYSA-N 399.585 4.431 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Cl)c2)N2C(=O)CCSC2=N1 2502028 XWLSIGDMYYIQKH-KRWDZBQOSA-N 392.908 4.189 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccccc2Cl)o1)c1nc(C)cs1 1350557 XNVTXOVFGCEELS-UHFFFAOYSA-N 394.909 4.300 0 40 GIAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC1CCCCC1 1353612 GWWQCBZTSOCXRM-UHFFFAOYSA-N 398.434 4.234 0 40 GIAB CCCCc1ccc(NC(=S)n2cc(C(=O)c3ccccc3O)cn2)cc1 3335771 MDYYBHFTEBMEQR-UHFFFAOYSA-N 379.485 4.407 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 3542408 MMAMQYQAFOBGAS-DOTOQJQBSA-N 396.516 4.314 0 40 GIAB C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 4125032 UEMLGOPOELWBOG-YWPYICTPSA-N 382.386 4.151 0 40 GIAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCC(=O)O[C@@H](C)CC[C@@H]1CCCO1 4684149 WTKXGQXWHJXYJA-MUGJNUQGSA-N 398.540 4.329 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(C(C)C)cc2)C(=O)N1 101085217 PPVFMBGQBWCNIT-GCJKJVERSA-N 380.444 4.366 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(C)cc1Br)c1ccccc1 2633913 LMDXPTQWZWHEFA-OAHLLOKOSA-N 390.277 4.433 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1cccc(C(F)(F)F)c1 8349342 RGDUUZPLIJCOED-AWEZNQCLSA-N 388.393 4.048 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1cccs1 8187374 TXTWUGAVRZODJM-LLVKDONJSA-N 384.486 4.249 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)c1ccccc1I 10542396 GWIXXHZDCKEUPT-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 10969561 NHYWEMBKAOUHCR-OLZOCXBDSA-N 397.949 4.102 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c2ccccc12 8198425 GBBWQVMABFXMES-UHFFFAOYSA-N 394.515 4.103 0 40 GIAB COc1ccc(-c2csc3nc(C)nc(NCc4cc[nH]n4)c23)cc1OC 32927040 CLSXISMEMUYXLE-UHFFFAOYSA-N 381.461 4.019 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1N1CCCCC1=O 32924871 ZQCIQXCWUXIAMG-UHFFFAOYSA-N 376.815 4.257 0 40 GIAB COc1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cn1 21840520 NNSQIJWHRYYJCY-UHFFFAOYSA-N 398.466 4.215 0 40 GIAB CCCCCC(=O)N[C@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@@H](C)[C@@H]1O 9289092 YUGXHDQTAIUVTL-RTFZILSDSA-N 394.515 4.142 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)NCc3cccnc3OC3CCCC3)c2)cs1 41426917 HRPQVPCYSJSOOH-UHFFFAOYSA-N 382.489 4.093 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 8428281 GSVIIWJNRAQEMS-UHFFFAOYSA-N 379.481 4.128 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccccc2)CC1 22773299 DTKHTJQCLLDDIE-PMACEKPBSA-N 379.548 4.345 0 40 GIAB Cc1ccc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c(C)c1 20411838 IQZRUDAESNBDRX-UHFFFAOYSA-N 398.484 4.496 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)NCCc1cc(F)cc2c1OCOC2 47070096 RDRHEHSRQYQOOZ-QGZVFWFLSA-N 390.480 4.015 0 40 GIAB COCCn1c(-c2[nH]c(C)c(C(C)=O)c2C)cs/c1=N/c1ccccc1OC 104738121 WWXOQCRAROUTRV-XTQSDGFTSA-N 399.516 4.252 0 40 GIAB Cc1cc(-c2ccccc2)nc2oc3c(c12)NC(=O)CN(c1ccccc1)C3=O 1036528 UWEJLYYDHCFLJM-UHFFFAOYSA-N 383.407 4.402 0 40 GIAB O=C(NCc1cc(-c2ccccc2)no1)N[C@H]1CCCOc2ccc(F)cc21 54785185 DPXKJZSSEFDZCH-SFHVURJKSA-N 381.407 4.194 0 40 GIAB COc1cc(Cl)c(NC(=O)c2cccc(Nc3ncccn3)c2)cc1OC 25085495 DAAVXSHHSOOPDI-UHFFFAOYSA-N 384.823 4.143 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)N[C@H]1CCSc2ccc(F)cc21 106901567 FJIPVUNEPNULKI-KXBFYZLASA-N 385.508 4.188 0 40 GIAB Cc1cc(NC(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)n(-c2ccccn2)n1 43786325 IAQDROKOCKIZBH-CYBMUJFWSA-N 389.381 4.477 0 40 GIAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(Br)o1 20139767 VQICNNIEVUVSNV-UHFFFAOYSA-N 378.993 4.299 0 40 GIAB CN(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 12546317 IGTSXBKGVYEWGB-QFIPXVFZSA-N 384.483 4.343 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2cccc(C)c2C)c(-c2cccc(Cl)c2)n1 57526931 DZWYWEPKUSJQBQ-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)cc1 27166012 VNTXKUNXGWVCDN-MRXNPFEDSA-N 394.471 4.217 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@@H](C)OC[C@@H]2CCCO2)c2cccs2)cc1 58180507 KHFXHYDMMCRPPX-PBEJRMEISA-N 387.545 4.490 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)c1cccnc1SC(F)F 10284453 FADNUPRPUOCIQU-UHFFFAOYSA-N 379.476 4.168 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)s1 58231023 TZLHTSMMVBQADP-UHFFFAOYSA-N 394.424 4.113 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(-c2ccc(N3CCCC3=O)cc2)cs1 8296788 YKBODQZSMYKZSJ-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB CCOC(=O)[C@](CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1 2335017 JKTARFLEFLYTKQ-LJQANCHMSA-N 376.478 4.271 0 40 GIAB COc1ccc([C@H](O)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2373677 SZJVTTYBADAAQV-ZBLYBZFDSA-N 391.448 4.418 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCC[C@@H](C)C1 12620999 KWGPXYKOCIXCPP-OAHLLOKOSA-N 386.517 4.262 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(Cn2cccn2)cc1 12626194 DWZSMCJRGHUOLT-GOSISDBHSA-N 391.515 4.313 0 40 GIAB O=C(O[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1c(F)cccc1Cl 12760346 PWRWQYZWDCMDII-GOSISDBHSA-N 375.827 4.390 0 40 GIAB COc1cc(C)c(NC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1OC 12766691 HKJLYNABFALQFK-UHFFFAOYSA-N 394.475 4.044 0 40 GIAB CCN(CC)CCOc1ccccc1NC(=O)c1ccc(OC(F)F)cc1 12765977 LSXLLVPWEOBFKM-UHFFFAOYSA-N 378.419 4.261 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N[C@@H](C)c3ccccc3C)ccc2c1 12784501 VABKFJAFSMEILT-SFHVURJKSA-N 376.500 4.466 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N(C)Cc2nc3ccccc3s2)cc1Cl 12852984 NQNABAXMDXWJMC-GFCCVEGCSA-N 389.908 4.417 0 40 GIAB Cc1cc(OCC(=O)Nc2nc(CN3CCC(C)CC3)cs2)ccc1Cl 12850688 JKBMMWIQBIOMMH-UHFFFAOYSA-N 393.940 4.354 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1sc(-c2ccsc2)nc1C)c1ccccc1 12802588 JSUPQCVFHNFGRV-OAHLLOKOSA-N 386.498 4.214 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)cc1 3439033 SGUXEOFZDREVRX-CYBMUJFWSA-N 399.495 4.042 0 40 GIAB O=C(COc1ccc(F)cc1Br)N[C@@H]1CCCc2ccccc21 3606520 QEIGOYACCBGSOI-MRXNPFEDSA-N 378.241 4.161 0 40 GIAB CCOc1cccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1 3656281 SXODHNYXVDDIGL-UHFFFAOYSA-N 393.472 4.121 0 40 GIAB COc1ccccc1/N=c1\oc2c(OC)cccc2cc1C(=O)NC1CCCC1 13426949 XPBHYQKQUZEWKR-BZZOAKBMSA-N 392.455 4.355 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Nc3cccc(-n4cc[nH]c4=S)c3)c2O1 63724706 ZSBWTXAEVYDZOC-UHFFFAOYSA-N 395.484 4.266 0 40 GIAB Cc1ccc(C)n1-c1nc2ccc(C(=O)N=c3[nH]c4ccccc4[nH]3)cc2s1 13730232 LKZCYIGNWYVTES-UHFFFAOYSA-N 387.468 4.254 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1Oc1ccccc1 39585497 PUXLGUSWZIJDNI-UHFFFAOYSA-N 393.414 4.433 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)ccc1Cl 6248016 HRRMRNDWQVMFNN-UHFFFAOYSA-N 395.286 4.156 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3o2)CC1)N1CCC[C@H]1c1cccs1 14197841 QACWSWISTNGOPW-SFHVURJKSA-N 395.528 4.432 0 40 GIAB CN(C)c1nc2sc(C(=O)Nc3cccc(Cl)c3N(C)C)cc2s1 65784752 YLNTWIWMVYBTPX-UHFFFAOYSA-N 380.926 4.396 0 40 GIAB CCc1ccc(Cc2cnc(NC(=O)[C@H]3COc4ccccc4C3)s2)cc1 8843838 IRZFRJXQAKZVNS-GOSISDBHSA-N 378.497 4.486 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)COc3ccc(C(C)C)cc3)sc2c1 20412400 PJENSSJCRLNTGI-UHFFFAOYSA-N 384.457 4.224 0 40 GIAB COc1ccc(-c2coc3cc(OCCN4CCCCC4)ccc3c2=O)cc1 6760179 QIMHRWHJVGPMEQ-UHFFFAOYSA-N 379.456 4.333 0 40 GIAB biogenic CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 5899219 LCLNLAKMWAJBON-CQSZACIVSA-N 391.562 4.259 0 40 GIAB Cc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)c2ccccc2n1 7044674 RMIBNFSUKRGCJQ-UHFFFAOYSA-N 394.525 4.179 0 40 GIAB Cc1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1C1CC1 7841183 KPPSQDSKFWBGDQ-UHFFFAOYSA-N 376.482 4.388 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2cccc(Cl)c2)sc(C(C)=O)c1C 9690968 POIIDVFIRQUSLH-UHFFFAOYSA-N 394.880 4.140 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 9724014 DKUVSFCZGFJGEY-LJQANCHMSA-N 397.446 4.314 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(C(=O)c2cc[nH]c2)cc1 79013051 GZWAASXJMCDCTJ-UHFFFAOYSA-N 384.395 4.080 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409143494 CFRBUIIHRJWEIN-LDADJPATSA-N 387.432 4.087 0 40 GIAB O=C(c1ccco1)N1CCC[C@@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306137617 RBKCLQGPQAWCLA-QGZVFWFLSA-N 390.418 4.148 0 40 GIAB COc1cccc(OCc2nn3c(CSCc4ccccc4)nnc3s2)c1 1501039990 TZUWCQGNSSFSAB-UHFFFAOYSA-N 398.513 4.207 0 40 GIAB CCOc1ccccc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409052066 PWKKCLGXMMWTSM-AQTBWJFISA-N 387.432 4.340 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccccc3)n2)C1 72349844 YPBYYXBWHYLFJA-GOSISDBHSA-N 377.513 4.457 0 40 GIAB CC1(C)CN(C(=O)[C@@H]2Cc3ccccc3O2)c2cc(C(F)(F)F)ccc2O1 1535718937 VXVGRDPZGAGGAX-KRWDZBQOSA-N 377.362 4.213 0 40 GIAB Cc1cccc(CSCCNC(=O)COc2ccc(Br)cc2)c1 218813875 CSFZKADCQCAZAE-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB Cc1cc(-c2cnc(NC3CCN(Cc4ccccc4)CC3)nc2C2CC2)on1 72340356 FFYHXQYZSYVTIR-UHFFFAOYSA-N 389.503 4.394 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)OCCCO4)o2)c1 39982373 GVIIGXHVJREUOT-CQSZACIVSA-N 380.400 4.124 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)Nc4cc(F)ccc4F)ncnc3c2c1 33172515 NPZZOHHUIKDBAO-UHFFFAOYSA-N 384.411 4.429 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@@H](C)c2ccccc2)ccc1Br 41095180 NXSYSIKZZDYYMC-ZDUSSCGKSA-N 398.322 4.277 0 40 GIAB FC(F)(F)c1cccc(NC(=S)NCc2ccc(-n3ccnc3)cc2)c1 225453001 GXJCKCAOOPPSLU-UHFFFAOYSA-N 376.407 4.378 0 40 GIAB CCOCc1c(C(=O)N[C@@H](c2ccccc2)c2nccn2C)oc2ccccc12 40012013 ZCENFVUHCJQISM-FQEVSTJZSA-N 389.455 4.222 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223725202 CFMRJUOYSQAZBP-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCOCCOc1ncc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1C 225862420 XGAXMTFNRMDQCW-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224668305 UOXLZHPAUQQPGL-IBGZPJMESA-N 398.572 4.339 0 40 GIAB O=C(NCCSc1ccccc1)c1ccc(CNC(=O)c2cccs2)cc1 40131296 ULULAPBVGZZWAS-UHFFFAOYSA-N 396.537 4.200 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223141835 AOPOWEWVYPLUMP-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c(C)c1 225586021 OLFFTYDMXUZLMB-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(Br)cc1Br)c1ccccn1 40098240 ZAXCPECSYXAYBW-SECBINFHSA-N 399.086 4.489 0 40 GIAB COc1ccc(CSCC(=O)NCCOc2ccccc2C(C)(C)C)cc1 223668830 FEUNTGRDQXEDOO-UHFFFAOYSA-N 387.545 4.421 0 40 GIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 223783972 ZUEFSKHKPIKDQC-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccccc3C(C)(C)C)n2)c1 222803002 ZFAIABLFKFFHIJ-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCc2ccc(OC(F)F)c(OC)c2)cc1 48269161 KVFSLSBWDOLAMY-GFCCVEGCSA-N 397.443 4.102 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COCC(C)C 224739377 PSCVYYPYVITGTA-UHFFFAOYSA-N 385.460 4.297 0 40 GIAB CC(=O)c1cc2c(cc1C)[C@@H](C)CC(C)(C)N2C(=O)CSc1nccn1C 584906247 QMRLSMSNLNKZSC-AWEZNQCLSA-N 385.533 4.342 0 40 GIAB COc1ccc(NC(=O)c2cnc(OC3CCOCC3)c(Cl)c2)cc1Cl 253473665 WZPHBSOIJTWJPN-UHFFFAOYSA-N 397.258 4.207 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cn1 257238900 HNAIESDZVNHVQO-IBGZPJMESA-N 396.878 4.385 0 40 GIAB CCOc1cc([C@H]2NC(C)(C)C(=O)N2CC2CCCCC2)cc(Cl)c1O 639425114 KNIWRDSGAANILB-SFHVURJKSA-N 380.916 4.234 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1C[C@@H]2C[C@H]2C1 628503120 YTYTUHNVDLYMRY-GJZGRUSLSA-N 398.388 4.045 0 40 GIAB Cn1ncc(C2CC2)c1C(=O)Nc1nc2ccc(OCC(F)(F)F)cc2s1 585102484 FUAHJCIRVBAEJM-UHFFFAOYSA-N 396.394 4.101 0 40 GIAB COc1ccc2[nH]cc(C3CCN(C[C@H](O)c4ccc(OC)c(F)c4)CC3)c2c1 66436463 QRRYEPRVXTZHFX-QFIPXVFZSA-N 398.478 4.237 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)no1 1615120056 JRFSGQXFSDESBW-QFIPXVFZSA-N 385.483 4.430 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 5671030 AIYNDLNGTUQZFR-NSHDSACASA-N 393.668 4.094 0 40 GIAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC[C@H]4CCCO4)n3)ccc21 12220069 RENORBDJNICKQM-QGZVFWFLSA-N 385.533 4.336 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)c(OC)c1 12888703 WHJHKCFNQOPRGL-MEJUDOHFSA-N 397.471 4.098 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccccc3OCc3noc(C)n3)sc2c1 12896665 CITZXRWKILQLIS-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB CCOCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3F)s2)NC1=S 12998285 MWVZHCQGTKPMSX-FOWTUZBSSA-N 390.505 4.038 0 40 GIAB COc1cc(CNS(=O)(=O)c2ccc3ccccc3c2)ccc1OC(C)C 13671604 WSWLLZMBYPKSSC-UHFFFAOYSA-N 385.485 4.114 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H]1c1ccnc2cc(C(C)(C)C)nn12 19084336 XKHVVXZINSGYSD-INIZCTEOSA-N 378.476 4.013 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C[C@@H]3CCOC3)cc2N1 19451292 OWPRLUNJDLJKOA-NXNVCVFFSA-N 386.462 4.000 0 40 GIAB Cc1cc(C)n(-c2cc(C(=O)N3CCCC[C@H]3CCN3CCCC3)ccc2F)n1 19574634 FUFAYFLJMDUCPI-FQEVSTJZSA-N 398.526 4.109 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(Cc3ccc(Oc4ncccn4)cc3)CC[C@@]21C 19713335 HOERZHBSDDPUJM-GMAHTHKFSA-N 394.519 4.024 0 40 GIAB Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(C)c1-c1ccc(Cl)cc1 8332510 BRYZFWIONRHSBM-ZPHPHTNESA-N 378.906 4.005 0 40 GIAB COc1ccc2cc(CCNC(=O)c3ccc(-c4ccccc4)cc3)c(=O)[nH]c2c1 4032879 QRZYTYSJDRVXGV-UHFFFAOYSA-N 398.462 4.176 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCC2(c3cccs3)CCCC2)cc1Cl 13804362 LPYOTZNLJWWQKP-UHFFFAOYSA-N 376.909 4.277 0 40 GIAB Cc1nc(C)c(C(=O)Nc2ccc3nc(C)n(-c4ccccc4)c(=O)c3c2)s1 23143725 BNOZBFHLOIFVFG-UHFFFAOYSA-N 390.468 4.020 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)c1nc2ccccc2s1 245108416 SWMLKLXJWIRWOQ-GOSISDBHSA-N 386.523 4.085 0 40 GIAB COc1ccc(CN[C@@H]2CCCN(C(=O)C3CC3)[C@H]2c2ccc(C)s2)cc1 19217354 SEWXAUZQBDLCHP-TZIWHRDSSA-N 384.545 4.297 0 40 GIAB Cc1c(NC(=O)N[C@H](C)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C 40094913 UGRRYGQGOYLSMV-CQSZACIVSA-N 390.443 4.113 0 40 GIAB Cc1ccc(NC(=O)Cc2c(C)nn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 40134476 WXVHHHABUGSUCQ-UHFFFAOYSA-N 388.393 4.393 0 40 GIAB CC(C)c1cccc(NC(=O)COc2ccc(I)cc2)c1 40160081 ADYWHBDPJXMGTP-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB O=C(Nc1ccccc1-n1cccn1)c1cccc(OCc2cscn2)c1 40133797 UENDKCJYEGQJBI-UHFFFAOYSA-N 376.441 4.160 0 40 GIAB CC(C)Oc1ccc([C@@H](CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1 2452677 SJDOTOZGBIAZHZ-QFIPXVFZSA-N 386.511 4.203 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCC2)OCN(CCc1ccc(Cl)cc1)C3 20403850 PQLXTGFYUFJZMJ-UHFFFAOYSA-N 381.859 4.330 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 1359362 FHCZPVCSUXTXRK-UHFFFAOYSA-N 378.472 4.038 0 40 GIAB O=C(Nc1cnccn1)N1C(=O)/C(=C(/O)c2cccs2)c2cc(Cl)ccc21 100944092 LZXYVMWKCPDYQC-FOCLMDBBSA-N 398.831 4.197 0 40 GIAB CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)cc1)c1ccccc1 3601138 GBKJINISIUEOLM-UHFFFAOYSA-N 391.398 4.142 0 40 GIAB CCOc1ccc(-c2noc(CCCC(=O)Nc3ccc(C)cc3)n2)cc1OC 4488193 QUIYDDQJQHJQBU-UHFFFAOYSA-N 395.459 4.414 0 40 GIAB Cc1c(C(=O)OCc2cc(=O)n3ccsc3n2)oc2c1ccc1ccccc12 4989107 UCQZKBBAGRTDJC-UHFFFAOYSA-N 390.420 4.321 0 40 GIAB Cc1cc(C)nc(SCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)n1 36874979 NFPGSDFREVAEFW-OAQYLSRUSA-N 392.480 4.353 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2C)c1 6553283 DZGBIASDMXTUOH-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc2n1C 6959670 QVNLAYSIXQIUDZ-NDENLUEZSA-N 390.464 4.406 0 40 GIAB CN(CC(=O)Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCc2ccccc21 29487129 NUUMKVDRGYIBPJ-MRXNPFEDSA-N 380.822 4.499 0 40 GIAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2ccccc21 20735363 YFPCPPPUCARPKL-HSZRJFAPSA-N 386.455 4.153 0 40 GIAB CCOc1ccc(N2C[C@H](c3nc(-c4ccc(Cl)cc4)no3)CC2=O)cc1 10336536 AGGJRKQKBLKOOG-CQSZACIVSA-N 383.835 4.309 0 40 GIAB O=C(CSc1ccccc1)Nc1cccc(-c2nnc3n2CCCCC3)c1 8188906 LCVFXASEBABKKU-UHFFFAOYSA-N 378.501 4.402 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cn(C)c3ccccc23)c2cccs2)CC1 32748016 DYGOHUZMLVRNHO-FQEVSTJZSA-N 381.545 4.443 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc2c3c([nH]c12)CCCC3 32795198 OMFVUQDFSMOKQJ-UHFFFAOYSA-N 389.499 4.374 0 40 GIAB CCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)nc1-c1ccccc1 102343331 ONISCLVVLIAURN-CLROSIBMSA-N 382.485 4.224 0 40 GIAB O=C(CCc1nc(Cc2ccccc2)no1)NCc1ccc(Cl)cc1Cl 32930870 YZJDYBCNIDZQPC-UHFFFAOYSA-N 390.270 4.216 0 40 GIAB CC(C)CN1CCO[C@@H](CNCc2ccc(-c3nc4ccccc4s3)o2)C1 7985271 XFHGCSUHHUCABC-KRWDZBQOSA-N 385.533 4.003 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32975259 AQLBXLDFESYUKM-YJBOKZPZSA-N 382.891 4.170 0 40 GIAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)NC(C)(C)C)c1 12276387 MRHYNSXUHMOCCF-UHFFFAOYSA-N 385.533 4.266 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 23685238 RYUAIYZEQJDSKQ-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB Cc1nc(SCC(=O)NC2CCCCC2)c2c3c(sc2n1)CCCC3 939366 BOUOVDJNSLUMEU-UHFFFAOYSA-N 375.563 4.420 0 40 GIAB COc1ccccc1C(=O)Oc1cccc(OC(=O)c2ccccc2OC)c1 1017221 HGOWKOZVJIPMEP-UHFFFAOYSA-N 378.380 4.142 0 40 GIAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)nc(C)c3c2N)cc1 1106226 PTEZDGGMNHUOGM-UHFFFAOYSA-N 375.453 4.489 0 40 GIAB COc1cc(CNC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)ccc1OCCC(C)C 102792151 OWVCTJPVEXGVSQ-ROUUACIJSA-N 387.520 4.132 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(c1cccc(C)n1)C3=O 1276111 SLAMJIQXUFZKPH-OAQYLSRUSA-N 398.418 4.260 0 40 GIAB O=C(CSc1ccc(Br)cc1)Nc1nnc(C(F)(F)F)s1 1397835 BIWFZNSDSNKBKG-UHFFFAOYSA-N 398.229 4.050 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1-n1ccnc1 20108284 AWKCPVAIEICVQL-KRWDZBQOSA-N 377.488 4.254 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Cc1cccc2ccccc12)N1CCCC1 22679700 AHODAOVBLLADJQ-QHCPKHFHSA-N 388.511 4.344 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1 8133882 XUSDYYAFGOPYFA-CYBMUJFWSA-N 389.484 4.235 0 40 GIAB O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1I 1868106 WGPOXSWXBDGEHG-UHFFFAOYSA-N 398.200 4.292 0 40 GIAB COC(=O)c1ccccc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 3326409 PDPNCISWYQQVDR-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CC(=O)N(C2CCCC2)C1 10810974 VGLYBMLYQNKJTJ-OAHLLOKOSA-N 386.879 4.007 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1Cl 12785865 SMNTUJCULMQNIJ-UHFFFAOYSA-N 379.243 4.147 0 40 GIAB COc1ccc([C@@H](CNC(=O)CCOc2ccccc2C)N2CCCCC2)cc1 36448846 ABZBKCTWHRYXND-JOCHJYFZSA-N 396.531 4.116 0 40 GIAB CCOC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 3426408 CIFNUOOONPVKIE-UHFFFAOYSA-N 382.441 4.373 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)o1 3406929 OYVNMADHVIYKAV-UHFFFAOYSA-N 393.827 4.269 0 40 GIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1 3569697 SHSVVGPNDSWNIC-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB CCCCc1nc2c3ccccc3n(Cc3c(F)cccc3Cl)c(=O)n2n1 69321313 AOELBSDGAOEKIL-UHFFFAOYSA-N 384.842 4.228 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(Cl)ccc1Cl 6384180 ZVXRZROYZRUTMV-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB COc1ccccc1C1=NO[C@H](Cn2c(C(F)(F)F)nc3ccccc32)C1 5339871 VDRUSFVZFDFBHW-LBPRGKRZSA-N 375.350 4.257 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC)c(Cl)c2)N3)C1 4556164 LRQNPTKPDZHQFO-MRXNPFEDSA-N 377.897 4.217 0 40 GIAB Cc1sc2nc([C@H](C)Sc3nnc(C)n3-c3ccccc3)[nH]c(=O)c2c1C 8582881 RYZWQCNWBCVUAR-LBPRGKRZSA-N 397.529 4.344 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(F)cc3)n2)cc1 6580339 QMMOTUKILVVXBJ-LBPRGKRZSA-N 399.447 4.314 0 40 GIAB CCCCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1 5597220 GDKYGFSELQEGIB-UHFFFAOYSA-N 386.517 4.484 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2cc(F)cc(F)c2)cc1 14630668 WDBKCZLIYPZWRO-UHFFFAOYSA-N 383.350 4.445 0 40 GIAB COc1ccccc1OCCSc1nnc(COc2cc(C)ccc2C)n1C 4735900 XLGXZRJXBBZMTD-UHFFFAOYSA-N 399.516 4.191 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2F)cc1 4816455 AJLNTYULIREJLT-UHFFFAOYSA-N 387.418 4.088 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccccc1Cl 4999473 GFKIIHPEZKBOSE-LBPRGKRZSA-N 385.876 4.210 0 40 GIAB COc1ccc(N/C=C2/C(=O)N(c3ccccc3F)C(=O)c3ccccc32)cc1 18084383 PNJFUJJDPVNNGZ-XMHGGMMESA-N 388.398 4.474 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1 7402457 KEEVDHQZSJCIJX-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CN(Cc3ccco3)Cc3ccco3)on2)cc1 7726813 URUMGJXKHCRXJV-UHFFFAOYSA-N 391.427 4.477 0 40 GIAB Cc1cc(C)c2oc(C(=O)/N=c3/[nH]c4ccc(Cl)cc4s3)cc(=O)c2c1 9357833 CGACRZHKSNKSBV-UHFFFAOYSA-N 384.844 4.347 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCO2 9448176 OVMSBXFFKOABFD-QGZVFWFLSA-N 389.451 4.381 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)c1ccc2c(c1)OCCCO2 9595210 HZGLVXYXYXKTFE-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB O=c1c2ccccc2nc(SCCCCO)n1-c1ccc(F)c(Cl)c1 72242380 XQDQMZCGHKOEBP-UHFFFAOYSA-N 378.856 4.043 0 40 GIAB O=C(CN(c1ccccc1F)C1CCCC1)c1c[nH]c(C(=O)N2CCCC2)c1 72308706 YRRSFRTXDMCTIP-UHFFFAOYSA-N 383.467 4.022 0 40 GIAB O=C(O)c1csc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 84558638 FSEMVSABNZXQPT-UHFFFAOYSA-N 375.427 4.039 0 40 GIAB N#CCc1ccc(C(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)cc1 95463912 RYXQMDGOIKEJOR-UHFFFAOYSA-N 380.403 4.103 0 40 GIAB Cc1cc(C)nc(SCc2ccc(C(=O)N3CCc4ccccc4C3)o2)n1 79495174 PSUBBFPSZVEHMD-UHFFFAOYSA-N 379.485 4.177 0 40 GIAB Cc1nn(C)c(C)c1CCN[C@@H](C)C[C@H]1CCCCCN1C(=O)OC(C)(C)C 89505829 ZTLMRNFGONXOHT-QFBILLFUSA-N 392.588 4.127 0 40 GIAB Cn1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c2ccccc21 22234246 UQUYTIFFOWNDRY-UHFFFAOYSA-N 380.753 4.463 0 40 GIAB S=C(NCc1nc(-c2cccs2)no1)Nc1cccc(Br)c1 65705189 ZPUZSOOVDSJDCH-UHFFFAOYSA-N 395.307 4.047 0 40 GIAB Cn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1 548677155 JEXKHOAWNQZJPF-FZKQIMNGSA-N 394.456 4.006 0 40 GIAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccccc3)o2)cc1Cl 408562253 OIXPOWISZTXAKO-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB CC(=O)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408667870 QMUNQGOADCLKAE-GFCCVEGCSA-N 392.238 4.155 0 40 GIAB Cc1nc2cc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)ccc2o1 32909933 PMUAAPGXJLXYMK-UHFFFAOYSA-N 399.863 4.101 0 40 GIAB O=C(C[S@](=O)Cc1ccc(Cl)cc1Cl)N1CCCc2ccccc21 32765043 WHVSZQDSURXNSL-DEOSSOPVSA-N 382.312 4.222 0 40 GIAB O=C(NCc1nnc(C2CC2)s1)N1CCC(c2c[nH]c3ccc(F)cc23)CC1 519632221 XOSAWISAGXGBKF-UHFFFAOYSA-N 399.495 4.125 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)n3cccc/c3=N\C(C)C)c12 40132412 QATVNXWFRVRYAW-LYBHJNIJSA-N 391.519 4.171 0 40 GIAB CCc1cccc(N2CCC(NC(=O)c3csc(-c4ccccn4)n3)CC2)c1 61634579 LSKSXGHGZATWDU-UHFFFAOYSA-N 392.528 4.166 0 40 GIAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225963946 OSTXFTOOCYRENS-ZIAGYGMSSA-N 389.956 4.414 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc(C)c1Cl 222693256 UZOMHCJBXZSZGJ-CABCVRRESA-N 389.879 4.373 0 40 GIAB NC(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1 44087674 PROFICLSVVEVTH-UHFFFAOYSA-N 377.391 4.136 0 40 GIAB O=C(CSc1nc2ccc(C(=O)O)cc2[nH]1)Nc1cccc(C(F)(F)F)c1 40166107 XBSSNJVBTBTAOT-UHFFFAOYSA-N 395.362 4.011 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)COc2cccc(C(F)(F)F)c2)cc1C 225814870 HOYNDYOFTRHNHS-HNNXBMFYSA-N 381.394 4.285 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)SCC(O)=N2 95474886 ITGKNLJJAZVSPX-GOSISDBHSA-N 379.441 4.303 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)Nc2nc(-c3sccc3Br)cs2)C1 621625094 JEERKBMYBHZSBL-RKDXNWHRSA-N 387.324 4.388 0 40 GIAB CC(C)n1ncc2c1[C@H](NC(=O)Cc1cccc(OCC(F)(F)F)c1)CCC2 1116627720 XBTOAQQORLQVOL-QGZVFWFLSA-N 395.425 4.141 0 40 GIAB C[C@H](N[C@H](C(=O)O)C1CC1)c1nc(-c2ccc(Br)cc2)cs1 635017930 WLVCNQYDCNVCII-XPTSAGLGSA-N 381.295 4.086 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 604418628 MFXMTZAKUPGUEB-GOSISDBHSA-N 392.459 4.483 0 40 GIAB Cc1cc(=NC(=O)N[C@@H](Cc2ccccc2)c2ncco2)[nH]n1C1CCCCC1 585090743 CFFLWVAYQIYPAM-IBGZPJMESA-N 393.491 4.212 0 40 GIAB O=C(Nc1ccc2nc(C3CC3)sc2c1)C1CCN(CC(F)(F)F)CC1 64090039 KKOUSAZBSSURTH-UHFFFAOYSA-N 383.439 4.387 0 40 GIAB COc1cccc(CCC(=O)N(Cc2ccc[nH]2)c2ccc(N(C)C)cc2)c1 95441881 GPHRWDVXRPNHJL-UHFFFAOYSA-N 377.488 4.255 0 40 GIAB OC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1cccc(C(F)(F)F)c1 1612753901 WPTKJRVIQBABOZ-CYBMUJFWSA-N 379.407 4.344 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1C 1615130104 OUJFWOUEQNRTAB-XMMPIXPASA-N 396.506 4.231 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1ncnc2sc3c(c12)CCCC3 886407 NWBLDMSIYMSGCA-CHWSQXEVSA-N 375.563 4.452 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4)cc3n2)cc1Cl 5191990 HATYUUKXJCQMJH-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNC1CCCCC1 5413242 MGKHMOLABUTPBI-UHFFFAOYSA-N 386.517 4.453 0 40 GIAB O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2 5437579 YTFSITDNQSOENL-DOTOQJQBSA-N 382.529 4.103 0 40 GIAB biogenic,in-vitro COc1ccccc1CN(Cc1coc2ccc(C)cc2c1=O)C[C@H]1CCCO1 12187555 WEINLTULGGUSGH-HXUWFJFHSA-N 393.483 4.291 0 40 GIAB O[C@]12CCCC[C@@H]1C1(CCCCC1)NC(=S)N2CCc1ccccc1F 12407066 MJFXSHSPXLNQSR-WIYYLYMNSA-N 376.541 4.140 0 40 GIAB CCN(c1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1)C(C)C 12768955 IGSHTGNDAGBNAM-UHFFFAOYSA-N 399.560 4.474 0 40 GIAB COc1ccc(C(=O)NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1 13008421 QDUQQIGHKLIXLZ-UHFFFAOYSA-N 392.889 4.007 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711940 SNRLRKJPEUQBOT-SFHVURJKSA-N 394.924 4.140 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(C)cc(C)c1 14291323 MRALRYRPLGXWJP-UHFFFAOYSA-N 393.472 4.039 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19501218 RNVUHJUFHQJBQX-QHCPKHFHSA-N 398.572 4.455 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NCc1nnc(-c2ccccc2)o1 19714484 ARTHJHDHQMZCJJ-UHFFFAOYSA-N 394.431 4.238 0 40 GIAB CCCn1ncc2ccc([C@@H]3CCCN(C(=O)c4cccc5ncccc45)C3)nc21 19742220 VAFGEGYFIRDUFZ-GOSISDBHSA-N 399.498 4.409 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 7078131 UBMQBIQYCYIMLT-SZUMLMDFSA-N 388.272 4.371 0 40 GIAB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccccc3)C(=O)O2)cc1 5558673 LTNQJURDEFIQIY-HMMYKYKNSA-N 399.402 4.259 0 40 GIAB Cc1ccc2[nH]c(-c3cccc(NC(=O)c4ccc(-n5cnnc5)cc4)c3)nc2c1 19655974 FFAQEZQFOUXHDG-UHFFFAOYSA-N 394.438 4.371 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 4580748 XBJUIOVQLJTHFO-ZDUSSCGKSA-N 398.846 4.338 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)NCc1ccccc1CN1CCCC1 24633163 DKZHXBLIRIRLRQ-UHFFFAOYSA-N 379.479 4.070 0 40 GIAB Cc1nn(Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)c(C)c1Cl 1069194 ZZORWUMSWQDBTM-UHFFFAOYSA-N 397.862 4.225 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1nc2ccccc2s1 4134630 SAGBAERHJKEHLI-UHFFFAOYSA-N 381.438 4.401 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(CC)ccc21 4193393 DQNSRDMAMSRZJS-UHFFFAOYSA-N 389.904 4.460 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 12361425 ZDDSKXIPDQTCCT-LJQANCHMSA-N 390.867 4.075 0 40 GIAB CC(C)(C)c1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ncn2)C1 2069538870 GIINANKKCXHCKY-UHFFFAOYSA-N 375.398 4.204 0 40 GIAB O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](n2cnc3ccccc32)C1 575616915 LLDRLURCEBTMNX-CYBMUJFWSA-N 375.350 4.022 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2Nc3ccc(C(F)(F)F)cc3NC2=O)c(C)c1 939653 OJVFCPNFQWREBT-MRXNPFEDSA-N 377.366 4.084 0 40 GIAB Cc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1 9708935 MDLUEIGLTJLGHP-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB CCCOc1ccc(Br)cc1C(=O)CC(=O)c1ccccc1O 113704315 PHCFOBKMRSEGSY-UHFFFAOYSA-N 377.234 4.399 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)s1 40074285 HFAIEPRTIHGLBJ-DNVCBOLYSA-N 396.512 4.176 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(Br)cc1Br)c1ccncc1 40098236 OYNZLJKFYXGPLI-SECBINFHSA-N 399.086 4.489 0 40 GIAB COc1ccc(-c2nn(CN3CCCc4cc(F)c(F)cc43)c(=S)[nH]2)cc1 40139213 AXKNYSQEKILDNY-UHFFFAOYSA-N 388.443 4.305 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1 40121973 WZEXLJNFTVYQDM-CYBMUJFWSA-N 378.394 4.164 0 40 GIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2C)cc1 710972 DAGIDJLRXZRQBY-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NC1CCCC1 890812 JTUDAJFZPCRZKH-UHFFFAOYSA-N 399.413 4.452 0 40 GIAB COc1ccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)cc1 913208 MLOLLCIEMIQAIT-FQEVSTJZSA-N 380.469 4.116 0 40 GIAB COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1 917747 MKNAVUUSTLSGNJ-UHFFFAOYSA-N 382.441 4.027 0 40 GIAB Cc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1 1363170 VZJMGASZSZFIGN-HNNXBMFYSA-N 383.398 4.343 0 40 GIAB COc1ccc(Oc2c(N3CCCCC3)cnn(-c3ccc(C)cc3)c2=O)cc1 1398180 DROHKWXIQFUFQE-UHFFFAOYSA-N 391.471 4.332 0 40 GIAB COc1ccc(OC)c(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1 2130238 FIBWLORJVGAWRX-IYNHSRRRSA-N 392.499 4.039 0 40 GIAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NC[C@H](C)O)c23)CO1 2211124 CVECMVAZAPMAOF-BBATYDOGSA-N 381.567 4.226 0 40 GIAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCCC1 2623740 KSRIOARQLYQRCE-UHFFFAOYSA-N 387.892 4.403 0 40 GIAB C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2csc(-c3ccccc3)n2)C1=O 2652773 QXDDDKCCDLZBLY-QFIPXVFZSA-N 391.496 4.253 0 40 GIAB C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2 3501101 KMENSFJKMNDQEI-SNVBAGLBSA-N 389.864 4.107 0 40 GIAB CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccccc1 3507123 TWECGHPFUSWJRR-OAHLLOKOSA-N 378.501 4.035 0 40 GIAB O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1 3874185 XEEQGYMUWCZPDN-WFASDCNBSA-N 378.316 4.448 0 40 GIAB biogenic,fda CNC(=O)c1c(NC(=O)CCSc2ccc(Cl)cc2)sc(C)c1C 4570460 RNMJFTQJNWICGZ-UHFFFAOYSA-N 382.938 4.499 0 40 GIAB Cc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(C)c(C)c3)cs2)cc1 4570686 FXLRZJJPEQYFIH-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816584 OGGXJYSGQYJRFH-UXHICEINSA-N 378.451 4.449 0 40 GIAB CN(C)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(F)cc2s1 5115206 SEJFEDXXKCKDBF-UHFFFAOYSA-N 377.872 4.297 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)OC34CCCC4)c2)cc1 5274438 BYFVABRNMIOHJF-LJQANCHMSA-N 392.455 4.062 0 40 GIAB COCCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O 5348643 KDJDBWWVWRZTMC-UHFFFAOYSA-N 399.487 4.149 0 40 GIAB O=C(O)c1cccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)c1 5522432 DBGUMDPEEACSEG-UHFFFAOYSA-N 396.196 4.101 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 6050389 AEBGYMQCDFOXHA-IBGZPJMESA-N 382.485 4.223 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H](C)c1ccccc1 6084146 IWSUBQOIHMWWLI-CHWSQXEVSA-N 396.270 4.181 0 40 GIAB CN(C)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 6378861 UHORYLIXNYCJRS-UHFFFAOYSA-N 384.435 4.300 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc2ccccc2c1 6509713 BGOUJACGWBNQQD-GMAHTHKFSA-N 392.524 4.145 0 40 GIAB C[C@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1cccs1 6549526 YGMJUQVXCOJAMU-ZDUSSCGKSA-N 384.530 4.176 0 40 GIAB CCOC(=O)c1oc2ccccc2c1Cn1cc(C(F)(F)F)cc(Cl)c1=O 6561545 GIVCSBCUZOLNJU-UHFFFAOYSA-N 399.752 4.492 0 40 GIAB Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)C(C)(C)C 6625626 JXHNEBTUOLFJAZ-UHFFFAOYSA-N 392.575 4.424 0 40 GIAB CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 6692907 MOPANHYPMJRJEN-UHFFFAOYSA-N 393.399 4.156 0 40 GIAB Cc1cc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CC1 7575544 JGVWNGVVKSIZGH-SCUMNGBJSA-N 384.520 4.070 0 40 GIAB CN(C)C[C@H](NC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1 7818073 ZFLIHDLLAUXSSJ-IBGZPJMESA-N 393.512 4.033 0 40 GIAB CCOc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 7893699 QUDFJTNLORUQDB-GIJQJNRQSA-N 394.771 4.010 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(C(C)C)cc1 8262379 KJRDIKRIJPDFGK-IRLDBZIGSA-N 384.545 4.115 0 40 GIAB C[C@@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccco1 8280109 FNJRHHOHRYSRJM-OAHLLOKOSA-N 382.485 4.336 0 40 GIAB COC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 8306809 UACZWERAZQSTFU-HXUWFJFHSA-N 396.512 4.185 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 8840565 BDFAQDHBQPWUAR-UHFFFAOYSA-N 398.528 4.055 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)cs2)N(C)C)cc1 8993942 IQAUQADVXHOEEF-FQEVSTJZSA-N 380.513 4.456 0 40 GIAB Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 9142759 NXRRDYDXPIJLFE-UHFFFAOYSA-N 375.295 4.131 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1OC 9418409 QXJBVKKMGJYKPK-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NS(=O)(=O)c1ccccc1 10333143 DAWYHUJIQQQDHM-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC[C@@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(Cl)cc1 10917785 ZJYQDORKJQICSK-OAHLLOKOSA-N 387.835 4.217 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 11761404 JEQIKVKKDQSJRH-UHFFFAOYSA-N 384.432 4.447 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 12783103 ZXPYHKJMXUFNKP-UHFFFAOYSA-N 376.372 4.002 0 40 GIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)[C@@H](C(N)=O)c1ccccc1 12902668 LCVUSCKMTQFLPD-LJQANCHMSA-N 399.288 4.368 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1OC[C@@H]1CCCO1 12941632 XFBYFKRETRQFAW-HNNXBMFYSA-N 381.350 4.395 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c(C)c1 14071464 POLKELDVEBWJTJ-UHFFFAOYSA-N 388.895 4.119 0 40 GIAB COc1ccccc1-c1c(C)nn2c3c(nnc12)C(=O)C[C@@H](c1cccs1)C3 14607720 RGNJUMDCINOJFL-ZDUSSCGKSA-N 390.468 4.083 0 40 GIAB COC(=O)c1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)cc1 16194540 AAPLFOBSMUKDGP-VMPITWQZSA-N 380.227 4.441 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 18247103 FXAGMNAQEGMZBL-IYBDPMFKSA-N 383.831 4.239 0 40 GIAB CC(C)(C)c1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cccnc2)c(=O)[nH]1 19084394 LZQSMMCWVLSKGH-LJQANCHMSA-N 395.890 4.240 0 40 GIAB Cc1cccc(O[C@H](C)c2nnc(NC(=O)Cc3c(C)noc3C)s2)c1C 19235692 AVGYDGHWYVJPET-CQSZACIVSA-N 386.477 4.081 0 40 GIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(C)ccc2C)o1 19928401 YPODRZSEFSVBMU-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc(-c2ccccc2)on1)c1ccc(Cl)cc1 21840758 WGOKGSSCWBPCRB-IBGZPJMESA-N 392.846 4.248 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCc2csc(N(CC)C(C)=O)n2)c1C 23560259 GXZHTZXRKBBDGF-UHFFFAOYSA-N 397.500 4.292 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1cccnc1-n1cccn1 25011795 SVEUNAOUETYTNH-UHFFFAOYSA-N 379.807 4.136 0 40 GIAB O=C(NCC1(c2ccccc2)CCCCC1)c1ccc(CN2CCCC2=O)cc1 25251026 JKEGFSRXSLDUBP-UHFFFAOYSA-N 390.527 4.441 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)sc2n1 25607531 PZCJBXICPBRCKC-UHFFFAOYSA-N 377.372 4.190 0 40 GIAB CCCOc1cccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)ns2)c1 27793602 ANOOHJZRIXHKJZ-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccc(Br)cc1F 28235372 QTDGFEZALBWDPQ-MRVPVSSYSA-N 394.166 4.312 0 40 GIAB CCN1CCN(C2(CNC(=O)c3oc4ccc(C)cc4c3C)CCCCC2)CC1 28292918 AUAAQJDPHJTSQJ-UHFFFAOYSA-N 397.563 4.120 0 40 GIAB CN(Cc1ccccc1NCCn1c(=O)oc2ccccc21)C1CCCCC1 30588323 XGMUTMIKOYVVIQ-UHFFFAOYSA-N 379.504 4.471 0 40 GIAB O=C(CC1CCCC1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 31195532 UTGIVGAVTMTVHP-UHFFFAOYSA-N 376.500 4.218 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@@H]2C)OCO4)cc1 31860887 OFWNMZRXUNSPIH-QABPDZFRSA-N 381.472 4.396 0 40 GIAB Cc1c(-c2ccc(Cl)cc2)nn2c1NC(=O)C[C@@H]2C(=O)Nc1ccccc1F 32095771 AJXMMICFQZQQOE-MRXNPFEDSA-N 398.825 4.173 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 32896599 DPLJKSZLSKHBJU-GOSISDBHSA-N 395.547 4.142 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35271113 RLTSELQLVOGZBG-SJORKVTESA-N 399.922 4.326 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)(C(=O)O)CC1 35571437 WFLMLPGOIQVUHF-UHFFFAOYSA-N 387.398 4.350 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1 35597373 SVSVLFBEJLEDKB-KPKJPENVSA-N 382.427 4.058 0 40 GIAB CC(=O)c1c(N2CCN(C=O)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 35684079 BYEBGMJPYXLUAD-UHFFFAOYSA-N 393.874 4.036 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)[C@@H]1CC(O)=Nc2c(-c3ccccc3)cnn21 35684674 CPQLZYAMDPNJKM-AWEZNQCLSA-N 386.333 4.139 0 40 GIAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl 40069805 FKXWVXPYWNPQME-MWLCHTKSSA-N 381.234 4.140 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)CC2)c(C)c1 40081743 JCWJOFBPZMJBIE-UHFFFAOYSA-N 377.444 4.022 0 40 GIAB CN(Cc1ccccc1)C(=O)c1cc(=O)c(OCc2ccc(Cl)cc2)co1 40284538 HTXULKJISGJLAY-UHFFFAOYSA-N 383.831 4.144 0 40 GIAB C[C@H]1CCc2ccccc2N1C(=O)c1cccc(I)c1 42254119 MXXAPPZOYCGJSO-LBPRGKRZSA-N 377.225 4.273 0 40 GIAB O=C(Nc1cccc(CN2CCOCC2)c1)c1ccccc1SC(F)(F)F 48309358 SPBIMXSHYVQMDK-UHFFFAOYSA-N 396.434 4.383 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)N2CCc3sccc3C2)cc1OC 56453646 MBLZFNGWDAZHHY-UHFFFAOYSA-N 380.897 4.077 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N(C)C3CCCCC3)n2)cc1 57486850 OULZVGBVTNRMOI-UHFFFAOYSA-N 378.476 4.305 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@@H](c2ccc(OC)c(OC)c2)C(F)(F)F)c1 58153071 XZMZTBPBIWFXHG-VQFGERMISA-N 395.377 4.145 0 40 GIAB Cc1ccc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)cc1C 64471648 AIKIGHDYYHTLEP-UHFFFAOYSA-N 379.435 4.207 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cc(Br)c[nH]1 65159884 HPDCBGNDRHQKPR-UHFFFAOYSA-N 390.281 4.046 0 40 GIAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)s1 70004661 DIJXYNWAOBIYHY-OAHLLOKOSA-N 396.390 4.235 0 40 GIAB COc1cc(C(=O)N2c3ccc(O)cc3C(C)=CC2(C)C)cc(OC)c1OC 70666601 XELZCCDRSHPVOW-UHFFFAOYSA-N 383.444 4.260 0 40 GIAB biogenic CC[C@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(Cc2cccc(OC)c2)C1=O 72343091 SXSFKXBRNPBPNR-KNQAVFIVSA-N 393.439 4.074 0 40 GIAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@H]1CN1CCCC1 84335366 PRIXXNOUECMGSZ-OAHLLOKOSA-N 394.359 4.425 0 40 GIAB O=C(NCc1ccccc1-n1ccnc1)Nc1cc2c(cc1Cl)OCCCO2 84504862 UWGWLUBJXYOOBU-UHFFFAOYSA-N 398.850 4.009 0 40 GIAB O=C(Nc1nnc(-c2ccccc2Cl)s1)[C@@H]1CSc2ccccc2O1 84514910 BUFMWEUBOMHZDP-ZDUSSCGKSA-N 389.889 4.350 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)O[C@@H](c1ccccc1)c1ccc(F)cc1 84522640 ABUWOYNZNMVDLE-SFHVURJKSA-N 378.325 4.374 0 40 GIAB Cc1nc(C(C)C)c(-c2nn3c(-c4cc(C(C)(C)C)[nH]n4)nnc3s2)s1 95472705 JOIXVIVBVYHELM-UHFFFAOYSA-N 387.538 4.429 0 40 GIAB C[C@H](NC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1)[C@H]1CCOC1 95961456 QWXMQSWEZJQGAP-QQMNAOGKSA-N 394.540 4.338 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 218828456 OURURKUYYAXPMX-OAHLLOKOSA-N 392.293 4.028 0 40 GIAB C[C@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccc2c(c1)OCCO2 222657396 VIXXBBPTBQGFIA-WLVMFVESSA-N 375.424 4.469 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1nccs1 222817899 JEZNVZWPDAZIPN-MSOLQXFVSA-N 397.573 4.327 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223048117 GTIMJYXCASWJIM-QFIPXVFZSA-N 396.531 4.051 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 223736455 VUXRYACDVVWEDV-QZTJIDSGSA-N 385.504 4.478 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 224034930 FIRFWKMFKNAMMF-QHCPKHFHSA-N 394.559 4.385 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(C)=O 224056595 NTSQRBIYLKPPGT-UHFFFAOYSA-N 384.910 4.130 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224133879 URXKAYWKLFIREK-NRFANRHFSA-N 396.531 4.132 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224255069 GLMGFCFAMHTZDW-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1COc1cccc(Cl)c1 224494950 BVAFWAMBAMBLIU-CQSZACIVSA-N 377.868 4.082 0 40 GIAB CCOc1ccc(CCCNC(=O)COc2cccc(C(F)(F)F)c2)cc1 225813582 OCHWPAGCWRXIDB-UHFFFAOYSA-N 381.394 4.232 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(OC)c1 226351489 KSMWBTBITBIVAR-UHFFFAOYSA-N 390.461 4.047 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(OC2CCOCC2)nc1 244970125 HKTXWRBFQFBWSN-UHFFFAOYSA-N 386.451 4.463 0 40 GIAB COc1cccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccc(C)s4)C2)OC3)c1 306141993 WLYNZJKKXCBGKL-QFIPXVFZSA-N 395.528 4.104 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccc(COc2ccccc2)o1 408560164 CIBKSLFLDSNTTD-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ncco1)N[C@@H]1CCCOc2c(F)cccc21 654521363 QULFMOBOLLHBMP-RTBURBONSA-N 395.434 4.311 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1C(=O)Cc1cscn1 667316569 GBQLFHAVCHILDY-OAHLLOKOSA-N 398.315 4.012 0 40 GIAB O=C(CC1CCC(C(F)(F)F)CC1)N1CCN(c2c(F)cccc2F)CC1 1584703593 AVOCKUHQTXVVNO-UHFFFAOYSA-N 390.396 4.372 0 40 GIAB Cc1ccc(C(=O)Nc2cscc2S(=O)(=O)c2ccc(Cl)cc2)o1 2037845515 HHOBEKNBORTUJR-UHFFFAOYSA-N 381.862 4.388 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1OC 793545 OJUCTMWPIPEKIG-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB CCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OC 818000 PFFRQSTXKRGRKF-GDNBJRDFSA-N 385.803 4.009 0 40 GIAB CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890878 NTLWNVGDCVDIQP-UHFFFAOYSA-N 387.402 4.308 0 40 GIAB O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@H](c2ccccc2)O1 1066360 VRDRBKFJOSGCDE-GMAHTHKFSA-N 375.424 4.237 0 40 GIAB O=C(NCc1ccccc1)c1cccn(Cc2c(Cl)cccc2Cl)c1=O 1391121 IWEXHXBFKSPHIX-UHFFFAOYSA-N 387.266 4.133 0 40 GIAB CC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1 1391488 IZDYFWBPMPIHBR-UHFFFAOYSA-N 378.803 4.448 0 40 GIAB CC(=O)Nc1c(Br)cc(Br)cc1C(=O)c1ccccc1 3844656 LSZOGYFAECUWQU-UHFFFAOYSA-N 397.066 4.401 0 40 GIAB biogenic O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)c1ccc2ccccc2c1 4106317 UVSJHNDVCCGTGX-MUUNZHRXSA-N 387.464 4.040 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(C)n1Cc1ccccc1 4130465 HHEVPOUEXDLSNO-INIZCTEOSA-N 380.517 4.371 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)CC)cc2c1 4231116 ZSFAHUNMUQDCEP-UHFFFAOYSA-N 378.472 4.174 0 40 GIAB CCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1C 4667050 HQHHQBQWNYQSCG-UHFFFAOYSA-N 377.849 4.363 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 4703971 NJFAYOCUNXMHGC-UHFFFAOYSA-N 383.498 4.254 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)CCC4CCCC4)C3)n2)c1 4890070 SQZCIUFJUDNODS-SFHVURJKSA-N 383.492 4.422 0 40 GIAB CCOc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccccc1 5002283 QXSVCQFHFJPFGB-MDZDMXLPSA-O 389.475 4.098 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[C@@H](C)C2 5055598 BCGMMPLKQNHAEA-CYBMUJFWSA-N 382.529 4.364 0 40 GIAB Cc1ccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 5204879 RHTRRMQEVRWIJI-INIZCTEOSA-N 398.256 4.089 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2CC)cc1 5478722 IYNWOUNTKUURBI-UHFFFAOYSA-N 396.516 4.267 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C=C/c1ccc2c(c1)OCO2 6582633 XRHMVKIGMHYFGQ-PLWJUESGSA-N 377.396 4.033 0 40 GIAB Brc1cc2c(cc1CNCCCn1ccc3ccccc31)OCO2 6650911 NESNPJOGHCVKSD-UHFFFAOYSA-N 387.277 4.312 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 6860778 QGIDUNFKDLEACJ-UHFFFAOYSA-N 386.407 4.057 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)C3CCN(C(C)=O)CC3)cc2)cc1 6982075 QEFZMVPCFHRRTK-UHFFFAOYSA-N 382.460 4.075 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)NC(c1ccccc1)c1ccccc1 7221934 DPFXKTIPMBBWHC-QGZVFWFLSA-N 388.467 4.164 0 40 GIAB Cc1ccc(-n2c(C)nnc2SCC(=O)c2ccc3c(c2)OCCCO3)cc1 7228210 XZXGGCXLINRNBX-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1ncc(-c2ccccc2)o1 7315825 CPDJDGFOTWIGBU-HXUWFJFHSA-N 388.423 4.349 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(I)cc1C 8499933 UIHAMFTYEUIWCV-MRXNPFEDSA-N 395.240 4.396 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429419 YIVVHYMQHKLKLA-LAUBAEHRSA-N 379.504 4.070 0 40 GIAB Cc1cc(N[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)ccc1N1CCCC1=O 10750201 JGYPYCXKVRQKLN-ZDUSSCGKSA-N 389.858 4.353 0 40 GIAB COc1cc(OC)c(NC(=O)COc2cccc(C(F)(F)F)c2)cc1Cl 11231834 VAAMJQVIWKKPNR-UHFFFAOYSA-N 389.757 4.394 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c2c(C)noc2n1 12814304 POSYCBLRWGTXAM-UHFFFAOYSA-N 376.416 4.001 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 12852251 ZASSMXYBHRDTKV-UHFFFAOYSA-N 397.881 4.294 0 40 GIAB Cc1cc(C)c(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(Cl)c1 12985350 RKPIWDYRBZUZNJ-QGZVFWFLSA-N 399.922 4.246 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2cccc(Cl)c2)c1C 13095293 CNPYRDLUANSENM-CQSZACIVSA-N 376.884 4.165 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14022865 IRBALOQNDATZSE-NRFANRHFSA-N 392.455 4.314 0 40 GIAB CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cc3ccccc3s1)CCO2 14879541 MLEOYGKUBPRSJH-QHCPKHFHSA-N 396.556 4.065 0 40 GIAB COc1ccc(OCCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 16014375 RTSUNHGAFLZKNQ-UHFFFAOYSA-N 396.487 4.119 0 40 GIAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)CC)C1 19498658 KWXCSVFLUAJXFJ-VWLOTQADSA-N 392.543 4.359 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CC2)C1 19528376 RGBFCQUMKXXQJA-HSZRJFAPSA-N 396.556 4.113 0 40 GIAB Cc1nn(C)cc1-c1csc(NC(=O)Cc2csc(-c3ccccc3)n2)n1 19715116 YFJWUEATCVRSAG-UHFFFAOYSA-N 395.513 4.157 0 40 GIAB COC(=O)c1cc2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc2s1 20029796 AFMKVJWHIHSOBG-UHFFFAOYSA-N 389.498 4.414 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1 22255044 BBJSXBXAASCUED-UHFFFAOYSA-N 392.502 4.067 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 22515057 UPRYZFPALXAYOU-GOSISDBHSA-N 397.924 4.423 0 40 GIAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1csc(NCc2ccccc2)n1 24922946 TUJZLUAYODKIDL-UHFFFAOYSA-N 391.452 4.276 0 40 GIAB Cc1nn(CN(Cc2ccc(C(F)(F)F)cc2)C2CC2)c(=O)c2ccccc12 26618818 YEQCHWLYQCEXJE-UHFFFAOYSA-N 387.405 4.346 0 40 GIAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(CC1=CC[C@@H](F)C=C1)Cc1ccco1 27989457 RPTBFOOQXOEHFD-HNNXBMFYSA-N 397.377 4.392 0 40 GIAB Cc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(=O)c3cc(F)ccc3o2)cc1 28251302 ZVCKGPTVDPTTJP-SFHVURJKSA-N 395.430 4.062 0 40 GIAB C[C@@H](NC(=O)N[C@H](Cc1ccccc1)c1ccccc1)c1nnc2ccccn12 29732895 LJHLVBIDZUOSTP-YLJYHZDGSA-N 385.471 4.074 0 40 GIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc4ccccc4c3)nn1C)C2 32073925 YPFBNJBXWHHWEL-UHFFFAOYSA-N 399.450 4.414 0 40 GIAB O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCCC3)c2c1)c1ccccc1 32100369 CXCIYXZYWYLXMN-FQEVSTJZSA-N 377.444 4.032 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)CCc1ccccc1 32609818 WQFKDTYTNVSIBW-UHFFFAOYSA-N 385.414 4.386 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N(C)C3CCCCC3)cs2)cc1 32801507 KCLJMZKEQSEVRO-SANMLTNESA-N 390.574 4.158 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)[C@H]1Cc2ccccc2O1 32854617 LVDBKOFMNXCVLP-HXUWFJFHSA-N 376.387 4.020 0 40 GIAB CCCCC[C@H](C)NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 33015050 VHGDQRHNQPIUOQ-ZDUSSCGKSA-N 379.551 4.013 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33064123 ULKGIDJTYTYXBJ-UHFFFAOYSA-N 396.512 4.334 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NCc3cccnc3OCC(F)(F)F)cc2c1 33108607 URAFZJRWFQJEPL-UHFFFAOYSA-N 389.377 4.118 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2cccc(F)c2)C3)cc1 35312802 VHZATIDQFDVRED-SEJPIABJSA-N 395.478 4.482 0 40 GIAB Cc1cc2ncn(CCC(=O)Nc3nnc(-c4ccccc4F)s3)c2cc1C 35316911 SPFHOCMYHHVEPH-UHFFFAOYSA-N 395.463 4.340 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(F)c(F)c1F)CC(O)=N2 36360402 VRCBBFATGWVPTJ-VIFPVBQESA-N 393.756 4.165 0 40 GIAB Cc1ccc([C@H](CNC(=O)C2(c3cccs3)CCCC2)N2CCOCC2)cc1 38629509 XHCVUCNRXZNGEN-FQEVSTJZSA-N 398.572 4.058 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 38834617 DVNVCUCLXOXBLM-QGZVFWFLSA-N 380.488 4.348 0 40 GIAB CC(C)(C)c1ccc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc1 39307244 AKOQMACZYKVJPN-UHFFFAOYSA-N 385.529 4.063 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2n1 40051395 IAGPPFMTKOSEFN-IBGZPJMESA-N 391.471 4.309 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)cc2NC1=O 40131812 QXTKNAYVXIUCGF-BTYIYWSLSA-N 388.423 4.165 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1c(C)nc2ccccc2c1C 40159936 DDKJSJLGEIXEGO-UHFFFAOYSA-N 390.483 4.214 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(C)cc2c(=O)n1C 42177689 HIZDCDLJNCMPOS-UHFFFAOYSA-N 395.528 4.098 0 40 GIAB COc1cc(OC)cc(OCC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)c1 44885001 UYNDXMQODLHGPB-XMMPIXPASA-N 391.467 4.297 0 40 GIAB O=C(c1csc(COc2ccc(Cl)cc2)n1)N1CCO[C@@H]2CCCC[C@H]21 46495488 FRIKDBLVBYFUKE-IAGOWNOFSA-N 392.908 4.159 0 40 GIAB O=c1oc2ccc(Cl)cc2n1CN1CCC[C@H](c2nc3ccccc3o2)C1 48300530 JUQARQKRIOZGHC-ZDUSSCGKSA-N 383.835 4.226 0 40 GIAB Cc1ccc2cc(C(=O)NCc3cccnc3OC3CCCC3)c(C)nc2c1 48366642 JOKZMCIBNSWVPG-UHFFFAOYSA-N 375.472 4.498 0 40 GIAB Cc1cc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)ccc1F 51317165 GSKSMSMESGJYHU-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB Cc1ccccc1-n1ncc(C(=O)N(C)Cc2ccoc2C)c1C(F)(F)F 55474642 ZDTGIRBBXAJOBF-UHFFFAOYSA-N 377.366 4.373 0 40 GIAB COC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)C1 57327357 HDDSCURGDXDCDI-INIZCTEOSA-N 378.428 4.144 0 40 GIAB O=C(Nc1cccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)c1)c1cccs1 58328929 IJEUETVNLKDCJM-CQSZACIVSA-N 385.489 4.033 0 40 GIAB O=C(c1cccn1Cc1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1 71819730 OIJNICLLRZEPEJ-UHFFFAOYSA-N 388.496 4.404 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 72331363 QXRHFVCGARUCKG-UHFFFAOYSA-N 379.287 4.273 0 40 GIAB CCCCc1nc(C)sc1C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1 72402672 QQWQZAQOGWLNBH-UHFFFAOYSA-N 381.523 4.413 0 40 GIAB CC(=O)c1cn(CC(=O)Nc2nc(-c3ccncc3)cs2)c2ccccc12 72406064 RBBFITVJBSTBKI-UHFFFAOYSA-N 376.441 4.001 0 40 GIAB COc1ccccc1OCCCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 82086726 ZSRSVTHHCSMGKW-HXUWFJFHSA-N 393.487 4.197 0 40 GIAB CCOC(=O)c1nn(-c2ccccc2)cc1/C=C1/C(=O)Nc2cc(Cl)ccc21 84795635 IWIQAENZOJBMHC-LICLKQGHSA-N 393.830 4.195 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CNCc2cccc(Br)c2)CC1 89212583 FHBZNOLHSXVEAJ-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 90590734 IHKTVNQHGDAPQV-ZDUSSCGKSA-N 375.350 4.261 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)c1 95465042 ABWRVAOAIMZNGH-CHWSQXEVSA-N 395.684 4.026 0 40 GIAB O=C(c1ccc(NC[C@@H]2CCN(c3ccccc3)C2)nc1)N1CCc2ccccc21 95958768 SFEBIUPIFMIIRO-IBGZPJMESA-N 398.510 4.223 0 40 GIAB CC(C)c1cccc2c1OCCC[C@@H]2NC1CCC(N2C(=O)CCC2=O)CC1 95983728 PMFMJNULFOSWMX-UHYCVJNDSA-N 384.520 4.074 0 40 GIAB Cc1ccccc1CNc1ccccc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 95997244 MGAVIKFFOYTWNP-IBGZPJMESA-N 391.515 4.337 0 40 GIAB CCCc1c(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)cnn1-c1ccccc1 96008965 IFBLQZYBEHEFBB-UHFFFAOYSA-N 388.427 4.025 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)c3ccccc3F)CC2)on1 100744006 ZACCAGGXZUDJLQ-IYBDPMFKSA-N 396.466 4.226 0 40 GIAB COc1cc(C)c(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)cc1OC 100765642 SCPIFXXNLRNOGF-QZTJIDSGSA-N 385.479 4.166 0 40 GIAB Cc1cc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)nn1Cc1c(Cl)cccc1Cl 101593410 SEPTUXSDJNCMIN-STQMWFEESA-N 392.286 4.226 0 40 GIAB C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H](O)c1c(F)cccc1Cl 107509361 JXHGHHHTGHSWFI-FJNPEDAXSA-N 379.884 4.048 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3ccccc3Br)c2C2CC2)cc1 121570995 TUZCYQYAJGIVSW-UHFFFAOYSA-N 397.276 4.468 0 40 GIAB COC(=O)c1ccccc1C(=O)N1CCS[C@@H](c2ccccc2Cl)CC1 206992663 BHRUWYQWMHKTBX-GOSISDBHSA-N 389.904 4.447 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 222626250 BYRZPWACVNTCKU-XMSQKQJNSA-N 398.522 4.133 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222750916 QIJYATREQWYZJY-QFIPXVFZSA-N 398.522 4.338 0 40 GIAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1C(C)C 222820509 KUHNTOUCEFGLBJ-RTWAWAEBSA-N 392.528 4.262 0 40 GIAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC 223052846 KWNMYQSVWIUYEF-QFIPXVFZSA-N 380.532 4.343 0 40 GIAB CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1 223123271 SLUZEOGSHWKJMO-UHFFFAOYSA-N 394.515 4.311 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223481035 QQXVXEBLKQTDNU-DENIHFKCSA-N 380.532 4.260 0 40 GIAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)C(C)C 223553506 AWEZHMXXQZUTEJ-QFIPXVFZSA-N 396.531 4.337 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccccc1 224156700 MEBBFNUFVFVTDQ-YADHBBJMSA-N 397.507 4.444 0 40 GIAB CCCCNC(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 224342568 QTBYJVNSMKFYQU-UHFFFAOYSA-N 394.924 4.003 0 40 GIAB CC[C@@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(S(C)(=O)=O)cc1 225722087 LISRTZDEBHLYFF-QGZVFWFLSA-N 376.547 4.145 0 40 GIAB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCCC)cc1C(=O)OC 225840360 XKFVCJXWIDDNTF-NRFANRHFSA-N 379.497 4.432 0 40 GIAB C[C@H](NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 245224846 GMWCFWKGMYONFA-MDKWQNQDSA-N 395.568 4.466 0 40 GIAB Cn1ccc2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)ccc21 257198572 CNRGJYDKCFDOQL-DVKRWUGUSA-N 389.543 4.214 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(Cc1cncs1)CCO2 257217805 DARWOJQTYLSKTG-ACRUOGEOSA-N 390.524 4.287 0 40 GIAB CCCc1cc(C(=O)NCc2cccc(-c3n[nH]cc3-c3ccncc3)c2)no1 257286777 PNABTYANYOUYCB-UHFFFAOYSA-N 387.443 4.009 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCCN2C(=O)c2cnccn2)n1 257337025 YRAVZOCPAHSANT-OAQYLSRUSA-N 376.435 4.354 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(c2ccccn2)CC1 258329225 AHUDFFMGSBAROX-UHFFFAOYSA-N 385.467 4.153 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(Cl)cc1 408628402 SNHAKSHWYBEVMA-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc12 409017800 VWLRRASHHRQFEE-XDHOZWIPSA-N 376.387 4.080 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409107405 PLACRXLHCJYTPY-RVZJWNSFSA-N 386.389 4.351 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cccc1C 409230069 WVMJAWVODSHTHV-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB COCC(=O)n1[nH]c(=Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575443128 OYEPIJBGRJIXGQ-UHFFFAOYSA-N 391.258 4.386 0 40 GIAB CCn1nc(C)cc1C(=O)Nc1nc2ccccc2n1CCCc1ccccc1 590552643 ZZXFEEHWVVXZAH-UHFFFAOYSA-N 387.487 4.446 0 40 GIAB O=C(NC[C@H](c1ccsc1)c1ccco1)C1(c2ccccc2)CCOCC1 618257128 RTYKZPAOHSLCMA-LJQANCHMSA-N 381.497 4.338 0 40 GIAB C[C@H]1CN(C)c2ccccc2CN1C(=O)Nc1cc(-c2ccsc2)nn1C 622765856 VUODWNPUQSCMQY-AWEZNQCLSA-N 381.505 4.021 0 40 GIAB Cc1ccc(OCC2CCN(Cc3csc(-c4ccccc4)n3)CC2)nn1 1775969622 CSSONDJZUNGLCS-UHFFFAOYSA-N 380.517 4.200 0 40 GIAB CS(=O)(=O)c1ccc(-c2csc(-c3ccc(NC(=O)C4CC4)cc3)n2)cc1 11181237 ZGKZGRJXSQIRKP-UHFFFAOYSA-N 398.509 4.229 0 40 GIAB Cc1oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c1C(=O)O 2497208 RUUPAZQSHYDTPJ-UHFFFAOYSA-N 381.409 4.393 0 40 GIAB Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)Nc3cc(Cl)ccc3O)nn12 649647 ZTZBDZIMIDDUNC-UHFFFAOYSA-N 396.809 4.455 0 40 GIAB COc1cc(NC(=O)COc2ccc(C(C)C)c(C)c2)ccc1N1CCCC1=O 11265707 ZPHIDVCJFLJUCW-UHFFFAOYSA-N 396.487 4.271 0 40 GIAB COc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)c1ccc(F)cc1 3226036 VLVJEDSYIJOCQK-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB Cn1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)c2ccccc21 11483789 RIBQAAMGJUNEPY-UHFFFAOYSA-N 376.378 4.187 0 40 GIAB COc1cc2c(cc1OC)[C@H](O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2 6483864 UGTUAFCYSWJIHS-HYBUGGRVSA-N 381.516 4.212 0 40 GIAB in-vitro O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCc2ccccc21 6553497 MJFVPAAATFKXCB-UHFFFAOYSA-N 377.513 4.065 0 40 GIAB CCCCOc1cccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c1 6778586 DTXMMERVYWONJH-UHFFFAOYSA-N 386.561 4.439 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)cc3F)C2=O)c1 6967252 KIGKBVLSUQSYKG-FYJGNVAPSA-N 393.462 4.217 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 7928290 GBSYLYUQSARWTM-NSHDSACASA-N 382.769 4.350 0 40 GIAB CC[C@H](C)NC(=O)C(=O)c1c(-c2ccc(OC)c(Cl)c2)cc2ccccn12 10119176 DKOHLPYZLKRFKE-ZDUSSCGKSA-N 384.863 4.366 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(CSC)o1 32865477 TYKNSAGSKRZWJG-VIFPVBQESA-N 387.914 4.022 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(SC)cc2)cc1OCC 10543987 FZXDFMKHWKOFEY-AWEZNQCLSA-N 395.546 4.245 0 40 GIAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NC1CCCCC1 2622716 VLQGHXRMYKLRCZ-UHFFFAOYSA-N 385.464 4.325 0 40 GIAB O=C(c1cccc(-c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1 2643481 FNIVDKQAZSENQL-UHFFFAOYSA-N 376.431 4.161 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccc(Br)c2)c2ccccc21 101102224 NATNXHKQBNMQLT-MRXNPFEDSA-N 379.217 4.047 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 32933132 XTWMGTDSWOPJGZ-UHFFFAOYSA-N 388.398 4.343 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CNC[C@H](c1ccccc1)N(C)C 61012484 QZXGNYVLWIERFO-OAQYLSRUSA-N 382.939 4.286 0 40 GIAB COc1ccc2cc(CN(Cc3sccc3C)C[C@@H](C)O)c(OC)nc2c1 57810266 IOOWUNDSDDDEEI-OAHLLOKOSA-N 386.517 4.005 0 40 GIAB O=C(NCCCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1)c1ccco1 24385929 CCRFUFWBVVGLNV-MRXNPFEDSA-N 397.500 4.153 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OC)cc2OC)c1 21595658 VEQISUDXHPSHPM-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108844750 KGHPJNWAPITHMI-YQYZPQCESA-N 377.575 4.485 0 40 GIAB Cc1[nH]c(C(=O)OCc2csc(-c3ccco3)n2)c(C)c1C(=O)OC(C)C 25560533 OMHGUQYUMRGECQ-UHFFFAOYSA-N 388.445 4.270 0 40 GIAB COc1ccc([C@H](C)NC(=O)CCCOc2ccc(Cl)cc2)cc1OC 20105542 GZMMPISHQIACEN-AWEZNQCLSA-N 377.868 4.394 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)Nc2ccc3oc(C)nc3c2)n1 26390602 OVIBRQZZISTPFJ-UHFFFAOYSA-N 380.429 4.372 0 40 GIAB Cc1ccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1 1786164 NSDPXGWPSLYSSJ-UHFFFAOYSA-N 375.255 4.388 0 40 GIAB C[C@H](NCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(Cl)cc1 57315444 XRJLSEZZLGRBOG-HNNXBMFYSA-N 397.906 4.289 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2nc(-c3cccc(OC)c3)cs2)c1 28232487 HJOOIJIYWFVZQM-ZDUSSCGKSA-N 384.457 4.233 0 40 GIAB COc1ccc(NC(=O)COc2ncnc3scc(-c4ccccc4)c23)cc1 3264059 JAXWLBKHIZAMAI-UHFFFAOYSA-N 391.452 4.384 0 40 GIAB COc1cccc([C@H]2CCCN2CC(=O)Nc2ccccc2Br)c1 10226243 YLLCZYOPNOJQDN-GOSISDBHSA-N 389.293 4.233 0 40 GIAB O=C(COc1nnc(-c2ccccc2)o1)N(Cc1ccccc1)c1ccccc1 58306829 WSJUFOXWWADFDV-UHFFFAOYSA-N 385.423 4.349 0 40 GIAB Cc1cc(Cl)c(C(C)C)cc1OCc1nnc2n(C)c(=O)c3ccccc3n12 12609748 RCOWDYRYXGMBQB-UHFFFAOYSA-N 396.878 4.245 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(-c2cc(C)cc(C)c2)c2nc3ccccc3nc12 2384413 FNVQPMJXBWTPLA-HNNXBMFYSA-N 387.487 4.301 0 40 GIAB C[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2csc(-c3ccc(F)cc3)n2)C1=O 12751061 DLAPIJORYDZIAZ-HXUWFJFHSA-N 399.422 4.056 0 40 GIAB CCCCCNC(=O)C1CCN(C(=O)c2cccnc2Oc2ccccc2)CC1 48353846 FHUKIGURLCYGML-UHFFFAOYSA-N 395.503 4.033 0 40 GIAB CCCOc1ccc(Oc2ncccc2CNC(=O)c2cc(C3CC3)[nH]n2)cc1 48354737 CZSWXFCJQNDZEO-UHFFFAOYSA-N 392.459 4.193 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(F)cc2)cc1 408969695 SCNVWWNIQFLOQU-UHFFFAOYSA-N 380.419 4.258 0 40 GIAB Cc1ccc2oc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)cc(=O)c2c1 12921680 GCAMROJQOIOMPC-UHFFFAOYSA-N 388.423 4.262 0 40 GIAB C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O 65734640 GDUPBUZZJUIEDX-YHYVJRSVSA-N 378.512 4.453 0 40 GIAB in-vitro Cc1ccc(-c2csc(NC(=O)c3cc(S(C)(=O)=O)ccc3C)n2)s1 8316281 CSAAMWQPRILMSQ-UHFFFAOYSA-N 392.527 4.144 0 40 GIAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)C(C)C 13690769 VKANUWGMJJDTSE-UHFFFAOYSA-N 376.522 4.251 0 40 GIAB Brc1ccc(-c2noc(Cc3nnc(-c4ccccc4)o3)n2)cc1 65185343 KIORGJPALJHAFJ-UHFFFAOYSA-N 383.205 4.140 0 40 GIAB CCN(Cc1cccs1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 14129614 HVWMXKWMVBVABX-UHFFFAOYSA-N 398.557 4.347 0 40 GIAB COc1cccc(OC)c1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C 4512679 QMUMONKOBUGTPQ-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)o3)c3ccccc32)c(C)c1 6658607 JPWYBWWOWTUQPU-DEOSSOPVSA-N 389.451 4.212 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1 4816763 BQAKIIOXZALYQH-SFTDATJTSA-N 390.487 4.463 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C)ccc1OCc1csc(C)n1 15250558 ZQCLQPNXZNWHHA-FQEVSTJZSA-N 395.484 4.235 0 40 GIAB CSCc1cccc(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)c1 27454365 MDJFLRXYEKOYCU-UHFFFAOYSA-N 397.327 4.016 0 40 GIAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)cs1 9643673 YQYPHEDXYLDLOA-KRWDZBQOSA-N 397.525 4.423 0 40 GIAB COc1ccc(NC2=N[C@@H](c3ccc(Cl)cc3)N3C(O)=CC(C)=NC3=N2)cc1 9111322 QWZYFLMKEVJOIT-GOSISDBHSA-N 395.850 4.361 0 40 GIAB O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12 19947503 TXFLYGDCORIQFX-FQEVSTJZSA-N 389.421 4.042 0 40 GIAB CC(C)(C)c1cc(NS(=O)(=O)/C=C/c2ccc(Br)cc2)on1 72301873 CEQOKLXDGCWNJF-CMDGGOBGSA-N 385.283 4.147 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1OC 22516999 JZSAIZORCOOHFY-INIZCTEOSA-N 379.456 4.283 0 40 GIAB CC(C)c1ccc(-c2noc(-c3cccc(N4CCCS4(=O)=O)c3)n2)cc1 546936769 UXAMCGDNBAIJPN-UHFFFAOYSA-N 383.473 4.067 0 40 GIAB Cc1csc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)n1 35315024 XAQYOHKTIRBDBG-UHFFFAOYSA-N 381.486 4.121 0 40 GIAB CCCNC(=O)c1cc(S(=O)(=O)Nc2c(C)cccc2C(C)C)ccc1C 408607966 RFLGUDLFWLGXFI-UHFFFAOYSA-N 388.533 4.367 0 40 GIAB COc1cc2ccccc2cc1C(=O)NCc1nc(-c2ccccc2Cl)no1 219395712 QHIYWTCUJAWHEJ-UHFFFAOYSA-N 393.830 4.482 0 40 GIAB NS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)c(Cl)c3)n2)cc1 523827155 WWVKGRBZDWHVNR-UHFFFAOYSA-N 385.297 4.431 0 40 GIAB COc1cccc2c1OCC(C(=O)Nc1ccc(-c3nc(C(C)C)no3)cc1)=C2 560112951 IJXSPGCFZPYEEQ-UHFFFAOYSA-N 391.427 4.283 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2cccc(C(F)(F)F)c2)c1 225766326 CEBKEWZLYIOXBE-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 40180426 OCYVUFMHPPHHAS-HXUWFJFHSA-N 377.444 4.287 0 40 GIAB CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 223271288 CEPUUFZLBFTUCV-UHFFFAOYSA-N 396.468 4.262 0 40 GIAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222902120 KLFCZPCBXWHOKM-LJQANCHMSA-N 394.559 4.123 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCc2ccc3c(c2)OCCO3)cc1 222643707 HFTUOMIYIWWQLP-HXUWFJFHSA-N 383.488 4.303 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)Nc1ccc(C(F)(F)F)cc1 225799871 TURCVUYHJJCYFI-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c1 224681064 YESCJLHIRWZTFC-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220559276 WHTGQBZMRPTXAG-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223702062 OJJPKNYTTXSFCJ-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB Cc1ccc2nc(SCc3coc(-c4cccc(F)c4)n3)n(C)c(=O)c2c1 48333068 JMSNZXWVDLYNHL-UHFFFAOYSA-N 381.432 4.328 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225154106 XEPTVNGLRBSEKL-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225049254 NQVHHSYLCLGEEL-VQTJNVASSA-N 396.531 4.014 0 40 GIAB Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc2c(c1)nc(Cl)n2C 222555910 JJZJHPSRMRTDPF-UHFFFAOYSA-N 392.890 4.408 0 40 GIAB O=C(Cc1cccs1)N[C@@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1 77200325 YICPPLPZFCSMJM-HZPDHXFCSA-N 376.453 4.106 0 40 GIAB NC(=O)c1csc(CN[C@@H]2CCCCc3cc(Br)ccc32)c1 585093612 MUPQXJIUEVPZGZ-MRXNPFEDSA-N 379.323 4.167 0 40 GIAB Cc1c(C(=O)N[C@@H](C)c2ccc(N3CCNC3=O)cc2)[nH]c2c(Cl)cccc12 1638741964 AWXXCCNNQGOCPQ-ZDUSSCGKSA-N 396.878 4.150 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3C[C@@H]3Cc3ccccc3)c12 607573945 FGUVNYWDXCJNNV-PZJWPPBQSA-N 396.494 4.305 0 40 GIAB O=S1(=O)CC[C@@H](N(c2ccccc2)C(c2ccccc2)c2ccccc2)C1 575421879 SKCOAIBQJUZSQK-JOCHJYFZSA-N 377.509 4.470 0 40 GIAB Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)[C@@H]1CC[C@@H](C2CC2)N1 653121608 ZXCWNDSPGXIVKR-ROUUACIJSA-N 392.478 4.157 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](C)N(C(=O)c1ccc3nc(C)[nH]c3c1)CC2 12147463 QUBKOFHUGWXGOO-AWEZNQCLSA-N 393.487 4.428 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)N2CCn3cccc3[C@H]2C(C)C)[nH]n1 12147492 LHFFWLRATNXSJT-OAQYLSRUSA-N 378.476 4.130 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H](C(=O)Nc3cccc(C)c3C)C2)cc1 12471712 PBQQNLXRDFRXTK-QGZVFWFLSA-N 381.476 4.195 0 40 GIAB CCN(c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 13680392 XCKFLYRLXUZTCA-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB Cc1nn2c(C)c(C(=O)N3CCCCC3)nnc2c1-c1cccc2ccccc12 14607673 ILKHJHDXMXNXFC-UHFFFAOYSA-N 385.471 4.187 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccc(C)n2)C1 19236133 PEJKXLDCIKBGCR-SANMLTNESA-N 399.538 4.238 0 40 GIAB COc1cccc2c1cc(C(=O)N1CCC[C@H](c3cc4ncccc4[nH]3)C1)n2C 19289868 HZCMNDXABJEAGM-HNNXBMFYSA-N 388.471 4.083 0 40 GIAB CCOc1ccccc1-c1ccccc1NC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 19659746 JEKGCOPNOLCHCR-INIZCTEOSA-N 380.488 4.338 0 40 GIAB O=C(NCC1(c2ccccc2Cl)CC1)C1(c2cccc(F)c2)CCOCC1 19662165 JKBQMISXMPGAQC-UHFFFAOYSA-N 387.882 4.375 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1 1838829 SBKWPFJLLISMLD-UHFFFAOYSA-N 389.477 4.351 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1OC 3317042 SPWSSDRKRZDYEP-RMKNXTFCSA-N 395.238 4.450 0 40 GIAB CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC1c2ccccc2-c2ccccc21 5460181 IGLRIPCXKIJBFI-DEOSSOPVSA-N 399.490 4.480 0 40 GIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1O[C@H](C)CC 7071503 AKVLDKJBIXUZQS-CXDFQFJYSA-N 394.471 4.356 0 40 GIAB COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@@H](C)C4)cc3)cc2c1 12088285 IBUHYGQGKHJDQP-MRXNPFEDSA-N 377.488 4.385 0 40 GIAB COc1cc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)cc(Cl)c1OC 36714799 LDRRONKQPVBUOY-IBGZPJMESA-N 382.847 4.272 0 40 GIAB COc1ccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3nc(C)sc23)cc1 8955409 XAFNIWFRWJQMMH-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB O=C(NC[C@@H]1CCCN1c1nc2ccccc2o1)c1ccc(-n2cccc2)cc1 206774469 SKTWPKMEXXDBDH-IBGZPJMESA-N 386.455 4.017 0 40 GIAB O=C(Cn1cnc2ccccc21)N1CCS[C@H](c2cc(F)ccc2F)CC1 219308806 TWWHWYMBEHBMTB-IBGZPJMESA-N 387.455 4.021 0 40 GIAB Clc1ccc(Nc2nc(NCCc3ccccc3)nc3nccnc23)cc1 13010720 SMOUJRAUWQBZHO-UHFFFAOYSA-N 376.851 4.471 0 40 GIAB CC1=NN(c2ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)CC1 40132703 FBQFHYKCCCQOSA-UHFFFAOYSA-N 387.487 4.169 0 40 GIAB FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1 1403169 LIQNRJSXVNLBLB-UHFFFAOYSA-N 386.377 4.061 0 40 GIAB COc1cc(C(=O)Nc2ccc(C)c(Br)c2)cc(OC)c1OC 1445993 WYQGONWJRXLPHD-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB OCCCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 1834624 YKGPAPXODROTGF-UHFFFAOYSA-N 376.485 4.190 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(NC(C)=O)cc2)cc1 2275364 LHNJWBIVSYIFQE-QFIPXVFZSA-N 387.439 4.425 0 40 GIAB CCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 2411115 WXOSZOVXNWNEKO-UHFFFAOYSA-N 380.583 4.018 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)N(C)C(=S)N1C 3220836 LHIOYEDUZMFXTO-SFHVURJKSA-N 385.920 4.456 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)cc1 4077778 NVPPDBNNADXVTJ-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)NCc4ccc(OC)cc4)c(N)c3cc2C1 4620096 SPCYYTJUBFXBJV-ZDUSSCGKSA-N 395.528 4.332 0 40 GIAB O=C(Nc1cc2c(cc1[C@H](O)c1ccccc1)OCCO2)c1ccc(Cl)cc1 4733208 PPMQSIZMMRALGK-OAQYLSRUSA-N 395.842 4.445 0 40 GIAB O[C@@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccccn2)cs1 4914628 ATYYXAQYTSSQMS-MEDUHNTESA-N 382.411 4.212 0 40 GIAB CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O 6630145 ZQMDYEVHTDHVJR-XDHOZWIPSA-N 377.419 4.050 0 40 GIAB Cc1cccc(C(=O)NCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 6638139 FXURAETWBALXSV-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB Cn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1F 7087593 WBKIZABBMQRTQO-GOSISDBHSA-N 396.491 4.077 0 40 GIAB CCc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccc(OC)cc3)o2)cc1 7814713 GQJWTXWJZVIPON-AWEZNQCLSA-N 397.500 4.105 0 40 GIAB Cc1c(C(=O)NC2CCCC2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 8020107 GMYIDAMXIYHSHX-UHFFFAOYSA-N 387.443 4.056 0 40 GIAB CN1CCCN(C(=O)c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 8061589 RKIVVKXCWOTYSG-UHFFFAOYSA-N 386.377 4.135 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)N(C)CCOc3ccccc3)c2Cl)cc1 8073983 XNHWCZVEMZJVLA-UHFFFAOYSA-N 397.906 4.353 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1F 8131256 IKAAOBXCDSEXGN-LBPRGKRZSA-N 395.272 4.056 0 40 GIAB CCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)o2)cc1 8156352 ZRVOPZNMDYNLRC-UHFFFAOYSA-N 376.384 4.389 0 40 GIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(OCc2ccccc2)c1 8230406 VGUOSXYWIOEBKG-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB C[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc2c(c1)CCCC2 8267892 TZJAYOXJPGJZEL-XOBRGWDASA-N 380.513 4.246 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc(OCc2cn3ccccc3n2)cc1 8281398 HRYDOUCCIOVGRU-UHFFFAOYSA-N 379.366 4.444 0 40 GIAB Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccccc3)s2)c1 8770947 OQNFMVHFLZCPMM-UHFFFAOYSA-N 380.473 4.334 0 40 GIAB CSc1nc2n(n1)[C@H](c1cccc(F)c1)C(C(=O)Nc1ccccc1)=C(C)N2 8843500 AKMMWAJHEBJUTM-QGZVFWFLSA-N 395.463 4.067 0 40 GIAB O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903908 JTDXEHVXZPGFEZ-UHFFFAOYSA-N 398.509 4.218 0 40 GIAB CCCCn1cc(C(=O)c2ccccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 9953930 GDRGIRFOFFLLBD-UHFFFAOYSA-N 387.439 4.128 0 40 GIAB COc1ccccc1CNC(=O)CCS[C@H]1CCc2ccccc2N=C1O 11865960 VYXPGYASWLOXRW-IBGZPJMESA-N 384.501 4.038 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)n2)cc1 12111368 OHMYNVUBQRKLPQ-CQSZACIVSA-N 383.473 4.237 0 40 GIAB C[C@@H](NC(=O)[C@H](c1ccccc1)C1CCCC1)c1nc(-c2cccnc2)n[nH]1 12114768 PYRZRIURCQKAIK-DNVCBOLYSA-N 375.476 4.018 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)c2cccc(F)c2)C1 12238708 OSWYWOMVZHXGRN-IBGZPJMESA-N 376.435 4.121 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)[C@@H]3CC=CCC3)cc2)n1 12257086 ODKGEKLQLYJCQX-HXUWFJFHSA-N 384.483 4.487 0 40 GIAB O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccccc1O2)c1ccc2ccccc2c1 12293580 GOQSFCPKIPESES-XZOQPEGZSA-N 389.495 4.224 0 40 GIAB O=C(NC1=NCCS1)c1ccccc1CSc1nc2ccccc2s1 12900781 GVTZGVDYNIBKTM-UHFFFAOYSA-N 385.539 4.421 0 40 GIAB CCc1nnc(NC(=O)C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)s1 12944896 DFGLCTYSLRIPFH-QGZVFWFLSA-N 377.473 4.047 0 40 GIAB Cc1cc(Cl)ccc1OCc1cc(=O)n2nc(-c3ccccc3)sc2n1 13367754 PIJQHYJGIXRKON-UHFFFAOYSA-N 383.860 4.359 0 40 GIAB C[C@H]1CCCCN1C(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579460 SKPIDDDKELURRG-WPGBELRESA-N 387.483 4.340 0 40 GIAB COc1ccccc1NC(=O)c1c(C)nc(Nc2nc(C)c(C)s2)nc1C 14607523 GDXWDTKYOOSEES-UHFFFAOYSA-N 383.477 4.171 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc2ncsc2c1 14704040 LHSYPDFTJBRHKK-UHFFFAOYSA-N 377.425 4.072 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(C)ccc23)c1 15518393 SOJGSXFXQBWUFR-FQEVSTJZSA-N 379.456 4.456 0 40 GIAB Cc1ccc(CN(C(=O)c2cc(=O)c3cc(F)ccc3o2)c2ccccn2)o1 15833130 RKRGAJFPQSRKJR-UHFFFAOYSA-N 378.359 4.076 0 40 GIAB CCc1nn(CC(=O)Nc2c(Cl)cccc2Cl)c(=S)n1-n1cccc1 16777745 LRIYCJPFPBNGES-UHFFFAOYSA-N 396.303 4.035 0 40 GIAB Cc1nccn1Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C 19288235 QJCBKKCPIVIYAH-INIZCTEOSA-N 384.483 4.481 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 19560991 NDAONUIKXYUCIA-NSHDSACASA-N 397.431 4.229 0 40 GIAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccccc1 19755811 XHJSZWNZXTWAKB-HXUWFJFHSA-N 392.503 4.281 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnc(-c2ccccc2)[nH]c1=O 19937246 IOJJFBJXBMQGJJ-UHFFFAOYSA-N 393.752 4.361 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC[C@H]1c1cccs1 21847874 CQTVXGGFUITAHI-INIZCTEOSA-N 396.468 4.232 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SC2CCCC2)cc1 25265504 QALMCYGGEQXYBD-UHFFFAOYSA-N 375.515 4.377 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)c(OC)c1 25611672 OZTCIAHRGONWJL-DLENHJPASA-N 397.471 4.098 0 40 GIAB Cc1ccc([C@H](NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c2ccccc2)cc1 25904075 CKIIEBBZXKRXLH-NFBKMPQASA-N 388.442 4.466 0 40 GIAB COc1ccc(C)cc1CN(C)[C@@H](C(=O)Nc1cc(C)on1)c1ccccc1 27367625 XHIOPFCSWQUEHS-OAQYLSRUSA-N 379.460 4.112 0 40 GIAB CCCOc1ccc(Cc2nnc(S[C@H](C)C(=O)O)n2-c2ccccc2)cc1 27517353 YNENTWUNHQLHEI-OAHLLOKOSA-N 397.500 4.212 0 40 GIAB CN(C)c1ccc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cn1 29467659 TVHCDZIPNHGVJD-UHFFFAOYSA-N 379.847 4.284 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)Nc1cc2c(cc1Cl)OCCO2 29537054 JXJUAVHNSJLJSP-UHFFFAOYSA-N 387.741 4.148 0 40 GIAB Cc1sc2nc([C@@H](C)Nc3ccc4c(c3)OC(F)(F)O4)[nH]c(=O)c2c1C 30448676 ZCZUDZLEDSGISX-MRVPVSSYSA-N 379.388 4.096 0 40 GIAB Fc1ccc(C2=Nn3c(nnc3-c3cccc(Br)c3)SC2)cc1 30823064 JPIJDAUPQCSQTO-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB CCn1nnc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)n1 32617143 ODSADWQCAKGOEO-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB CC(C)CN1CCC(CNC(=O)[C@@H](Cc2ccccn2)c2ccc(F)cc2)CC1 36218883 YLBCJAGECNHKBE-QHCPKHFHSA-N 397.538 4.031 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)N1CCC(C(=O)O)CC1 40266247 QWSQMPXQYRUPPH-UHFFFAOYSA-N 399.299 4.362 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1nc2ccccc2[nH]1 55441889 QBBHFWPDUBYHCU-IFXJQAMLSA-N 392.459 4.037 0 40 GIAB CCCCN(C)c1ccc(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)cc1 58004838 KFLCGQSOSWRNCI-UHFFFAOYSA-N 391.519 4.050 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@H](C)OC[C@@H]2CCCO2)c2cccs2)cc1 58180510 KHFXHYDMMCRPPX-LRQRDZAKSA-N 387.545 4.490 0 40 GIAB CC(=O)c1cn(CC(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc12 61719926 DQSCTYGOJWBXJM-UHFFFAOYSA-N 376.441 4.001 0 40 GIAB Cc1cc(CN2CCC([C@H]3CCCCCN3C(=O)c3ccccc3)CC2)on1 69951091 XAAWULBFBQPLBX-JOCHJYFZSA-N 381.520 4.280 0 40 GIAB COc1cc(CNC(=O)c2cccc(F)c2)ccc1OCc1ccccc1F 72427750 KJHGRLGPWJYSDA-UHFFFAOYSA-N 383.394 4.482 0 40 GIAB CCN(C[C@H](C)C(=O)OC)c1nc(COC)nc2scc(-c3ccccc3)c12 79109199 IRTJEZQXLBBLPB-AWEZNQCLSA-N 399.516 4.140 0 40 GIAB CC(C)(C)OC(=O)[C@H](NC(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1 95454878 WCGQJNOZYVAMEF-LJQANCHMSA-N 398.459 4.052 0 40 GIAB COC(=O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3Cc2cccs2)cc1 95479378 SUYIEXMESQCXCG-KRWDZBQOSA-N 399.497 4.204 0 40 GIAB Cc1cccc(OC2CCN(C3CCN(Cc4cccc(F)c4)CC3)CC2)n1 95940899 JKLCBGVUSLWYSC-UHFFFAOYSA-N 383.511 4.037 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21 96052616 UJYXAZXWZJOSBP-KRWDZBQOSA-N 383.561 4.079 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1C 96119881 JNAVGMVYHTVMAK-UHFFFAOYSA-N 399.537 4.383 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)c1C 136689899 BIKWDXJUFXIADG-VMRPVKRXSA-N 388.467 4.257 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1 222565156 OEDKQHCNJPZLTH-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)S1 222626079 LLKDZNAIGMDENH-XMCHAPAWSA-N 376.485 4.167 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)c(C)c1 222799543 CMVNWZUOGGLYCH-SFTDATJTSA-N 376.529 4.482 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223177475 HAEYIYZQZKOYSY-HXUWFJFHSA-N 384.495 4.090 0 40 GIAB O=S(=O)(NCc1nc(-c2cccc(Cl)c2)no1)c1ccc2ccccc2c1 223592076 CMMYSCBPGGZUHM-UHFFFAOYSA-N 399.859 4.022 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3cccc(OC)c3)o2)cc1 224847843 XTUOQGAXNBRUDF-UHFFFAOYSA-N 394.427 4.098 0 40 GIAB O=S(=O)(NCc1cccnc1-c1ccsc1)c1ccccc1C(F)(F)F 225649331 HHBCOHJOGJHQTN-UHFFFAOYSA-N 398.431 4.307 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225745568 QPYXOVSXXNBEMP-QFIPXVFZSA-N 380.532 4.199 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OCC)c2)CCCC1 225849724 SXUNKDRJCVDVOM-UHFFFAOYSA-N 377.481 4.328 0 40 GIAB Cc1csc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)c1 257209505 BQRLMIJEWXZIAA-SHTZXODSSA-N 382.489 4.205 0 40 GIAB Cc1cccnc1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257342317 ZOCNSJUCVVMHLF-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1nccs1)c1cc(O)nc2ccc(F)cc12 523109139 VXLXAVMCKOHOMT-SFHVURJKSA-N 379.416 4.055 0 40 GIAB COc1cc(NC(=O)[C@H](CCSC)n2cccc2)ccc1-n1nc(C)cc1C 575443357 PUWQPRHXHORMSL-IBGZPJMESA-N 398.532 4.232 0 40 GIAB Cn1nc(C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CCCCC2)cc1O 622587838 PFQRHUSHJDFFPE-KRWDZBQOSA-N 381.398 4.196 0 40 GIAB CC(=O)N[C@@H]1[C@@H]2CCCN(c3nc4cc(Cl)cc(Cl)c4o3)[C@H]2C1(C)C 1615058055 BWIOYKOVGGDQLW-IUIKQTSFSA-N 382.291 4.264 0 40 GIAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)CC(C)C 724400 FBLKIVYBVKZYOQ-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc1 882852 JMKIKVXFVRHBDP-UHFFFAOYSA-N 378.501 4.276 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 1379610 YTTYPUVLGZUWIU-INIZCTEOSA-N 391.830 4.123 0 40 GIAB COc1ccc(COC(=O)Nc2cc3c(C(F)(F)F)nn(C)c3s2)cc1 1403838 YSKRSHBYALGTMX-UHFFFAOYSA-N 385.367 4.411 0 40 GIAB CC(=O)[C@@]1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 1705375 RUIBPUSBMMMVCP-SFHVURJKSA-N 377.227 4.314 0 40 GIAB CC[C@@]1(C)Cc2nc3nc(SC)n(-c4ccccc4C)c(=O)c3cc2CO1 2302301 BMXLSYCNRQTDAP-NRFANRHFSA-N 381.501 4.052 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(CCCOC(C)C)C3=O 2410999 HNEPXEMBZXUVBL-OAQYLSRUSA-N 391.467 4.462 0 40 GIAB Cc1ccc(Cl)c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1Cl 2620045 RJCSYAWBKSNPBR-UHFFFAOYSA-N 379.165 4.121 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)o2)cc1 2637269 YIJJMWRHFFBEDR-KGLIPLIRSA-N 395.484 4.204 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)n2C(C)C)cc1 2638864 ILUAETMXVYSYRD-UHFFFAOYSA-N 398.532 4.465 0 40 GIAB CCCCNC(=O)c1cnn2c1N[C@@H](c1cccc(OC)c1)C[C@H]2C(F)(F)F 2799876 WFMJJDLFAVXLFY-CVEARBPZSA-N 396.413 4.082 0 40 GIAB O=C(COC(=O)COc1ccc2ccccc2c1)Nc1ccc(F)cc1Cl 3317260 KGZJMXMCENYLRF-UHFFFAOYSA-N 387.794 4.193 0 40 GIAB Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1 3340175 GWSBZVGSDCAXKH-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccc(F)cc1F 3379200 COIYIWPZKNVNPO-UHFFFAOYSA-N 377.441 4.189 0 40 GIAB CCC(CC)NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3544100 KNLXVPYEQBCSLP-UHFFFAOYSA-N 383.366 4.427 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CSc3nc(N)cc(N)n3)cc2)cc1Cl 4748579 OKIYYCPLOYQVBD-UHFFFAOYSA-N 399.907 4.147 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1 4888644 VCIRILXMMGOVFZ-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 5953221 AZSDBKRZOYQQAR-GJZGRUSLSA-N 399.468 4.197 0 40 GIAB Nc1nc(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)n[nH]1 6453997 LPCOODHTZBDCIM-ZDUSSCGKSA-N 394.287 4.166 0 40 GIAB O=c1cc(CSc2nn(-c3ccccc3)c(=S)s2)nc2sccn12 6543236 HVSHSCBSPPTHFU-UHFFFAOYSA-N 390.540 4.025 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(C)cc1 6744827 FGPZLKIVCJYNBU-JOCHJYFZSA-N 391.471 4.063 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N4CCC[C@H]5CCCC[C@H]54)sc3nc12 6816489 FXNHPXZAWUZYRX-GDBMZVCRSA-N 381.501 4.012 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCC3 6879252 WYXQMRGETSKDHT-LLVKDONJSA-N 385.514 4.308 0 40 GIAB Cc1ccc([C@H](OC[C@H](O)CNCc2ccc(F)cc2)c2ccccc2)cc1 6939357 UEZPBJVNXRYERI-DNQXCXABSA-N 379.475 4.391 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1nn(-c2ccccc2)c(=O)c2ccccc12 7264080 PBVHHUQEEZTBEL-QFIPXVFZSA-N 395.462 4.193 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)cc1F 7615944 RWDUWGODJVPJNO-UHFFFAOYSA-N 397.424 4.157 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(N2CCCC2=O)c1 7914286 WPKWEFVUUJFVOW-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB COc1ccc(-c2csc3nc(C)nc(NC[C@H]4CCCO4)c23)cc1OC 8133094 JWIYUHQVEXMWTE-CQSZACIVSA-N 385.489 4.275 0 40 GIAB CCN(c1ccc(-c2csc(-c3cccc(OC)c3)n2)cc1)S(C)(=O)=O 8209625 NEDIAORDWDHWEJ-UHFFFAOYSA-N 388.514 4.272 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 8341902 BNSTVRXMDFPAJH-UHFFFAOYSA-N 377.469 4.263 0 40 GIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)n2c(C)ccc2C)c1 8475582 SGVABYBOCAMSNT-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB Cc1ccccc1OCc1nn(CC(=O)Nc2cccc(C)c2C)c(=S)o1 8571611 ZETPQVNXBFGUFM-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1csc(-c2ccc(OCC(=O)Nc3ccc4c(c3)OCCCO4)cc2)n1 8718900 MGKSRNLGYWPWDT-UHFFFAOYSA-N 396.468 4.297 0 40 GIAB Cc1cc(OCC(=O)Nc2nonc2-c2ccc(Cl)cc2)ccc1Cl 8869602 KCQWJAIGRLSADU-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3cccc(C)c3nc21 9012078 QCZMBCSQYORZQC-UHFFFAOYSA-N 394.500 4.412 0 40 GIAB COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(C)cc3)cn(C3CC3)c12 9304244 XUYDRYRGCBZKDX-UHFFFAOYSA-N 384.382 4.184 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(-n3nccc3C)cc2)c1 9531070 VAJYTTVPPDMXIY-OAQYLSRUSA-N 391.471 4.175 0 40 GIAB CCOc1ccc(CNC(=O)CSCc2ccccc2Br)cc1 10448481 RPVOXQYOOSCRRI-UHFFFAOYSA-N 394.334 4.397 0 40 GIAB O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc(-n2cccc2)cc1 11146737 JNTYOXAPLLGSIG-UHFFFAOYSA-N 385.423 4.253 0 40 GIAB CC(C)c1cc(C(=O)N2CCCCC[C@@H]2c2cc(C(F)(F)F)nn2C)no1 12119647 VCCXSGVRDSLAIG-CYBMUJFWSA-N 384.402 4.308 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3csc(C)c3)C1)N2 12181738 CFIWWOUMTHLFHM-VNQPRFMTSA-N 394.491 4.104 0 40 GIAB COc1ccc(-c2ccccc2CC2(C(=O)N3CCCC3)CCOCC2)cc1 12328962 ZNVNPBAQIZYNOA-UHFFFAOYSA-N 379.500 4.324 0 40 GIAB Cc1cccc(-n2ccnc2SCc2cc(=O)n3c(C)csc3n2)c1C 12547412 MGHJOAKRXROCFC-UHFFFAOYSA-N 382.514 4.159 0 40 GIAB CCCOc1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 12577427 XNIGEPYQLQTIJL-SFHVURJKSA-N 379.460 4.094 0 40 GIAB O=C(N[C@@H]1CCCC[C@H]1C(F)(F)F)c1nn(-c2ccc(F)cc2)c2c1CCC2 12764386 QVIAIGPTBZATEO-HZPDHXFCSA-N 395.400 4.351 0 40 GIAB COc1ccc([C@@H](NC(=O)COc2ccc3c(c2)CCC3)c2ccccc2)cc1 12771414 FTDJCBHZUFSCHZ-VWLOTQADSA-N 387.479 4.469 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(-c2nnnn2C2CC2)cc1 12778632 DVXGYFOUUPWSDT-UHFFFAOYSA-N 388.258 4.163 0 40 GIAB CCOC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1C 13668747 ICOABHNZLXPEJL-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB Cc1cc(C)n2c(nc3ccccc32)c1-c1nn2c(-c3cccnc3)nnc2s1 13688608 TXXNRRPNGODXAN-UHFFFAOYSA-N 397.467 4.333 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 14157718 LDANKPAIYMGIBG-UHFFFAOYSA-N 399.450 4.263 0 40 GIAB CN(Cn1nc(-c2ccc(F)cc2)oc1=O)C(c1ccccc1)c1ccccc1 14198068 MSIKDYUVAALZBW-UHFFFAOYSA-N 389.430 4.321 0 40 GIAB CCN(C(=O)CSc1nncn1Cc1ccco1)c1cccc2ccccc12 14248882 YSYAZXJHATURLW-UHFFFAOYSA-N 392.484 4.218 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 14256717 KBBWDYZTJVFFHL-UHFFFAOYSA-N 375.490 4.370 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 15662454 MKQZDCSGIAEKJN-HNNXBMFYSA-N 396.393 4.433 0 40 GIAB COC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)cc1 15669603 CZNKAFYJUHDYRG-UHFFFAOYSA-N 399.834 4.138 0 40 GIAB COc1ccc2nc(-n3nc(C)cc3NC(=O)c3cccc(F)c3)sc2c1 16851067 RXONFNXREAKQPK-UHFFFAOYSA-N 382.420 4.190 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2cc(C)no2)c1 19234743 BXJSZWDRDAQCMN-FQEVSTJZSA-N 390.487 4.353 0 40 GIAB O=C(NCc1nnc(-c2cccs2)o1)C(c1ccccc1)c1ccccc1 19369510 USJDFCRJTVKYKO-UHFFFAOYSA-N 375.453 4.246 0 40 GIAB CCCc1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1 21351823 SQNTVMDYYMFXFV-UHFFFAOYSA-N 384.244 4.156 0 40 GIAB Clc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)c(Cl)c1 22112280 MMLZSRUQDIDMIV-UHFFFAOYSA-N 384.654 4.351 0 40 GIAB CC(=O)N1CCc2cc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)ccc21 22703992 PDZJQONQBUQWSE-UHFFFAOYSA-N 392.455 4.280 0 40 GIAB CC(=O)N(c1nnc(SCc2coc(-c3ccc(C)cc3)n2)s1)C1CC1 22977500 LDGHXWJBIGVWAE-UHFFFAOYSA-N 386.502 4.309 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCO[C@@H](c2ccccc2)C1 23896115 VVGJSSLYNHPEJX-GOSISDBHSA-N 399.853 4.187 0 40 GIAB O=C(N[C@H](Nc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1Cl 25325802 QFWLABVFXFTMLZ-ZDUSSCGKSA-N 379.074 4.273 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc2cnn(C(C)C)c2nc1C 26257077 MDZDSDLCQZPDOM-UHFFFAOYSA-N 395.459 4.279 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 28226967 CWGAEJCTTPNVNL-JTQLQIEISA-N 387.431 4.309 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)o2)c(C)c1Br 28575742 SQNLQEUVWZMKEX-RYUDHWBXSA-N 394.313 4.022 0 40 GIAB CCCOc1ccc(OCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 29267557 INILCIYPNNUCDC-UHFFFAOYSA-N 393.487 4.137 0 40 GIAB Cc1cc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)ccc1Br 29563413 GXEBPAJGQWYVIO-CQSZACIVSA-N 383.286 4.096 0 40 GIAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1ccccc1C(=O)c1ccccc1 30127740 GNWZQUDGXIWSBG-UHFFFAOYSA-N 398.462 4.292 0 40 GIAB CCOc1ccc(-c2nc(C(=O)Nc3ccc(-n4ccnc4)nc3)cs2)cc1 32354660 YMVGUVJEXNLSHI-UHFFFAOYSA-N 391.456 4.042 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N2CC=C(c3ccc(OC)cc3)CC2)cc1 32937086 JLKWVSFUDVDACL-UHFFFAOYSA-N 393.483 4.373 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1cccc(F)c1 33793029 QZMMGTBPTXPOOI-AATRIKPKSA-N 381.197 4.274 0 40 GIAB CCCCn1c(=O)c2sccc2n2c(SCc3ccc(F)cc3)nnc12 35529097 UWVOFVMPHNFJJD-UHFFFAOYSA-N 388.493 4.337 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1ccc(Cl)cc1 36741268 DNIHVEYSLOPJKH-UHFFFAOYSA-N 378.969 4.434 0 40 GIAB COCc1c(C(=O)N2CCC(C(=O)c3ccccc3)CC2)oc2ccccc12 40039023 UZORVDKGVCCHQD-UHFFFAOYSA-N 377.440 4.314 0 40 GIAB C[C@H](NC(=O)Nc1ccc(Br)cc1Br)c1ccncc1 40098234 OYNZLJKFYXGPLI-VIFPVBQESA-N 399.086 4.489 0 40 GIAB O=C(Nc1nn2c(C3CCCCC3)nnc2s1)C12CC3CC(CC(C3)C1)C2 41108806 CPVXUWZGDGLRCO-UHFFFAOYSA-N 385.537 4.388 0 40 GIAB CC(C)c1noc(CCCC(=O)Nc2ccc(CN3CCC[C@H](C)C3)cc2)n1 46934651 SBLNWQLBQNBQEW-KRWDZBQOSA-N 384.524 4.386 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C3(c4ccc(F)cc4)CCC3)c2)n1 49304551 KOYLVIXYOKSNFS-UHFFFAOYSA-N 391.446 4.199 0 40 GIAB CC(C)(C)c1nc2cc(NS(=O)(=O)c3cccc4ncccc34)ccc2o1 58365995 JWWYHYFUOGHBIA-UHFFFAOYSA-N 381.457 4.474 0 40 GIAB Cc1ccc(C)c2c(C)c(C(=O)Nc3ccc(F)c(-n4nnnc4C)c3)oc12 72098348 WWDDNGSHWDFYHG-UHFFFAOYSA-N 379.395 4.034 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349420 URUALURNSZSIFP-LJQANCHMSA-N 375.447 4.231 0 40 GIAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)C3CCCC3)C2)n1 72362466 UXYJGMNWXRIMOE-KRWDZBQOSA-N 381.476 4.174 0 40 GIAB CCCCOc1ccc(NC(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 77099773 VMJFSBDTULAWIU-UHFFFAOYSA-N 399.491 4.132 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N(C[C@H](O)c2ccccc2)C2CC2)n1 79015136 UXKUILJFBIMSTC-QFIPXVFZSA-N 390.487 4.219 0 40 GIAB CCc1cccc(C)c1Nc1nnc(SCC2CCS(=O)(=O)CC2)s1 89289560 JIJWYRKSOYQRLP-UHFFFAOYSA-N 397.591 4.069 0 40 GIAB COc1ccccc1CC(=O)N(Cc1ccccc1)C[C@H](O)c1cccc(C)c1 89669160 RWWAWXNSIIKSIE-QHCPKHFHSA-N 389.495 4.309 0 40 GIAB COC(=O)c1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O 95080563 CTTFXICXGSXPRG-UHFFFAOYSA-N 389.451 4.064 0 40 GIAB Cc1nc(-c2ccsc2)ccc1C(=O)N1CCO[C@@H](Cc2ccccc2)C1 95463833 ZMEMMCHZMBMEJB-IBGZPJMESA-N 378.497 4.202 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4cccnc4)cs3)cc2F)n1 95958387 NSFZXNJBERWBJB-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB CCCn1cc(C(=O)N2CCCc3cc(N4CCCC[C@@H]4CC)ccc32)nn1 96011159 YENYMWBOCHVUGA-SFHVURJKSA-N 381.524 4.050 0 40 GIAB CC(C)n1cnc2c1[C@H](C(=O)Nc1cccc(F)c1)N(Cc1ccccc1)CC2 96037486 JCNCCLPTPMYINE-JOCHJYFZSA-N 392.478 4.341 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cccc(C)c3)n2)cc1OC 98212287 BXBDLBUVBSHGMI-QGZVFWFLSA-N 393.443 4.040 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc2C)c1 102208354 IZCRGWVTRRVKRB-DIECFANBSA-N 382.485 4.197 0 40 GIAB COc1ccccc1[C@H]1C2=C(O)C[C@@H](c3ccc(F)cc3)CC2=Nc2ncnn21 102674887 DZQNTUHMUPBCNG-QKKBWIMNSA-N 390.418 4.491 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2C)sc2c1CCCC2 145736368 QMBXNFQJWOFZIH-UHFFFAOYSA-N 397.493 4.052 0 40 GIAB CCn1c(-c2cccc(Cl)c2)nnc1S(=O)(=O)[C@H](C)c1cccc(C)c1 172869420 BSLIWWVHXIMIBA-CQSZACIVSA-N 389.908 4.462 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccncc3)N21 222675787 ZGSPHXYXFCIADS-CWFSZBLJSA-N 375.501 4.247 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 222840442 WBCZZZNUXTYNGA-PMACEKPBSA-N 380.492 4.392 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223582643 RYXQXOCDXBKVLJ-LJQANCHMSA-N 396.531 4.051 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccccc1OC 224460292 TYCSEFSGULOAMS-HXUWFJFHSA-N 379.456 4.201 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1COc1cccc(Cl)c1 224494896 BVAFWAMBAMBLIU-AWEZNQCLSA-N 377.868 4.082 0 40 GIAB CC[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(S(C)(=O)=O)cc1 225223013 XCFUYYPMPWBPEF-FQEVSTJZSA-N 385.529 4.169 0 40 GIAB COc1cccc(CCCNC(=S)Nc2cccc(Br)c2)c1 225552593 KMLWVMDCHPQAAH-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1C 225791712 KZZBSUZRLCBRDF-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB COC(=O)c1cc(NC(=S)NC2(c3cccnc3)CCCC2)ccc1Cl 225861479 YTPNKNAGWLHQTC-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 242906089 GQNFEHJPCZFAPA-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB O=C(CN1CCCCC1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257247408 IYXJXHBKVWEMDD-LJQANCHMSA-N 387.911 4.068 0 40 GIAB CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C 257271296 MXSMFNUHJXNZPJ-UHFFFAOYSA-N 398.528 4.455 0 40 GIAB CC(C)CNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1 260739774 OXHWSSWLVXBEHS-INIZCTEOSA-N 399.564 4.448 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCC)ccc3ccccc23)C1=O 409009369 DWFMXOOUVRKWDW-HTMJNSLASA-N 399.468 4.226 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCCC[C@@H]1c1csc(Nc2ncccn2)n1 585293062 VTVDKPHUKOKZMO-DOJUMQAQSA-N 391.500 4.444 0 40 GIAB Fc1ccccc1CSc1nncn1NCc1ccc(Br)cc1 623763 XJAZEUSVKDVZKC-UHFFFAOYSA-N 393.285 4.216 0 40 GIAB Cc1cc(N2C(=O)c3ccc(Br)cc3C2=O)ccc1Br 711417 VPMYRJQXHUUNPI-UHFFFAOYSA-N 395.050 4.321 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC1CCCCC1 829500 KFWSUVISUGZZRP-UHFFFAOYSA-N 392.528 4.475 0 40 GIAB CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2c1 846041 ZDXSHQBCHBUIIR-UHFFFAOYSA-N 377.400 4.062 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 862991 QCYGMGGORRWTTD-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(O)cc1 886691 HMTMEBHBUFDIRQ-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB COc1ccc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3cc2c1 917595 ZXACLHJJKVOVQN-UHFFFAOYSA-N 391.452 4.495 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccccc4F)C3)n2)cc1 1362878 MHQHDKCLANAEDX-HNNXBMFYSA-N 396.422 4.296 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCCCC1 1703541 DAHHEAOCFCELBJ-UHFFFAOYSA-N 380.510 4.133 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(SC)cc1 2463437 ZDADDUBXLZTFOB-HOCLYGCPSA-N 390.530 4.010 0 40 GIAB COCCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccccc21 2623634 YPONXHMNTARHSS-UHFFFAOYSA-N 393.871 4.206 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 2634083 INJSKZNHOGNKME-HNNXBMFYSA-N 382.489 4.020 0 40 GIAB C[C@H](NC(=O)c1sc2cccc(OC(F)F)c2c1Cl)[C@@H]1CCCO1 2790965 YYQPICOKVBVKLV-IUCAKERBSA-N 375.824 4.453 0 40 GIAB COc1ccc(C)cc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 3217351 LSNXVQJIMUXFAE-UHFFFAOYSA-N 389.451 4.317 0 40 GIAB CCOC(=O)c1ccoc1CSc1nnc(Nc2ccc(OC)cc2)s1 3439073 COZNKQDJGWCRBI-UHFFFAOYSA-N 391.474 4.352 0 40 GIAB O=C(OCC(=O)N1CCCCC1)c1oc2ccccc2c1COc1ccccc1 3528999 XPNFSJKKQYNANY-UHFFFAOYSA-N 393.439 4.181 0 40 GIAB Cc1sc2c(c1C)C(=O)N[C@H](c1ccc(OC(=O)/C=C/c3ccco3)cc1)N2 4501933 QWGOGXZRKZEBDC-YXBWYFRISA-N 394.452 4.431 0 40 GIAB COC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc(Br)c1 4526222 BFEHPIKNRBWYIU-DHDCSXOGSA-N 394.652 4.046 0 40 GIAB Cc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 5489906 FHTKUBZKAMKGAN-GOTSBHOMSA-N 393.450 4.194 0 40 GIAB CCCCCCn1c(O)c(C(=O)NCc2ccccc2)c(=O)c2ccccc21 5734989 YZGAEJKMGYRNAW-UHFFFAOYSA-N 378.472 4.217 0 40 GIAB C[C@H](NC(=O)c1ccc2[nH]c(O)c(-c3ccccc3)c(=O)c2c1)c1ccccc1 5800244 MGMVWNWFAMSZSI-HNNXBMFYSA-N 384.435 4.392 0 40 GIAB CCCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 5898438 YUYLVWUASKTNOT-UHFFFAOYSA-N 393.530 4.303 0 40 GIAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1cccc2ccccc12 6139176 TVVRSFQXBYXGFF-AWEZNQCLSA-N 389.484 4.150 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCC2)OCN(c1cccc(Br)c1)C3 6658440 QYQOEJCCDUDOMQ-UHFFFAOYSA-N 398.256 4.401 0 40 GIAB COc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccncc2)cc1 6831934 FYLMGPUUTOMUSU-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 7136278 AELYCRDLOMMMFS-HBIPHATFSA-N 395.480 4.151 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O 7236785 SKGSNUBCFJZREM-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB COc1ccc2nc(SCC(=O)Nc3nc4ccc(C)cc4s3)[nH]c2c1 8461606 ATBQAGVGLDXJIN-UHFFFAOYSA-N 384.486 4.220 0 40 GIAB COc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2cccc(C)c2)cc1 8476310 VWGWDJZJICTDIT-UHFFFAOYSA-N 390.487 4.314 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Sc2nncn2C)cc1 8748535 RHPWVAIYPLFUDQ-UHFFFAOYSA-N 391.456 4.182 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Cl)c1 8867750 PWIWLBJDIZTDSJ-LJQANCHMSA-N 397.858 4.418 0 40 GIAB C[C@H](C(=O)NCCCN1CCCC1=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9420114 GDKSZCRCXMBOBL-AWEZNQCLSA-N 397.906 4.207 0 40 GIAB Cc1ccccc1Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2ccccc21 10338789 ZWGSJKMSNBWTBD-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)NCc1ccccc1COc1ccccc1 10669468 BKHNBSXBQBWFCV-UHFFFAOYSA-N 398.462 4.009 0 40 GIAB CC(C)(C)Nc1c([C@@H]2CCCN(C(=O)c3cscn3)C2)nc2ccccn12 12088128 KDCMZQLWFYKBHH-CQSZACIVSA-N 383.521 4.021 0 40 GIAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc2nccnc2c1 12420956 RJTVBCPWHYWEPT-LJQANCHMSA-N 395.260 4.090 0 40 GIAB CSc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 12447833 NBRPQJPHAFTFAI-GZTJUZNOSA-N 398.509 4.392 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)cc(OC)c1 12778411 ZYVGFCRWYCTSCQ-TYOLEZHBSA-N 397.471 4.098 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)N1CCC[C@H]2CCCC[C@H]21 12803767 MVBGQBROWGYGPG-IAGOWNOFSA-N 376.570 4.201 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(-c3ccc(C)cc3)no2)c1 12931056 MFNPRJHNHLRSNT-IBGZPJMESA-N 379.460 4.399 0 40 GIAB CC1CCN(c2nnc(S[C@@H](C)c3nc(C(C)C)no3)n2C2CC2)CC1 12932591 MZJYIFNYPIZNJH-ZDUSSCGKSA-N 376.530 4.209 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSCc1nc(-c2ccccc2)no1 12984362 XRBAIHHWDHHMRV-UHFFFAOYSA-N 389.864 4.271 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)ccc1Cl 13340184 IVFJLVVOYHIANN-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB COc1ccc2[nH]c(C(=O)N3CCC(n4c(C)nc5ccccc54)CC3)cc2c1 14976935 CJFMJEUEUPHGHU-UHFFFAOYSA-N 388.471 4.312 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@@H]2CCCO2)cc1C 15525269 LPNVUVSQBAXNRS-FQEVSTJZSA-N 375.472 4.065 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 15883013 ZCWJVKFVFQFEIH-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB COc1ccccc1CNc1ncc(-c2ccccc2F)c(-c2nccn2C)n1 19291720 LJAASNFYYVVGIU-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB CC(C)n1cc(C(=O)N2CCCCC[C@@H]3[C@@H]2[C@H](c2cccc(F)c2)CN3C)cn1 19454924 WGBFTYRCDIOHLS-BDTNDASRSA-N 398.526 4.086 0 40 GIAB Cc1noc(-c2cnn(C)c2[C@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19558707 FILMKBHRBGEXCK-LJQANCHMSA-N 396.466 4.127 0 40 GIAB Cc1nc(C)c(C(=O)N2[C@H](Cc3ccccc3)C[C@H]3[C@H]2CCCCCN3C)s1 19712918 BRBTWJFUJVMYEW-NJYVYQBISA-N 397.588 4.460 0 40 GIAB CCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)CC1 20068828 KYEVMWVEXJTRLQ-UHFFFAOYSA-N 390.332 4.028 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(C(=O)O)c1 20141234 TWPSUYACTWBFIB-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(O)=N2 20745587 FYQSDCOBUKGASI-MRXNPFEDSA-N 377.448 4.129 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1nc(Cl)ccc1Cl 22917643 LXXOHCCHDGVYOV-UHFFFAOYSA-N 394.239 4.493 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 23121352 FIWLMOUHFIEACI-CYBMUJFWSA-N 398.425 4.224 0 40 GIAB O=C(c1cccc2cccnc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 23244636 HMBZSDSVGUTAKF-UHFFFAOYSA-N 399.416 4.212 0 40 GIAB CCc1c(C(=O)NCCCOc2cccc(C)c2)cnn1-c1ccc(F)cc1 24638237 UXBCUBNCYAOONQ-UHFFFAOYSA-N 381.451 4.081 0 40 GIAB CCc1ccc(-c2nc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cs2)cc1 24659834 NYVGKCZWCLAIEA-KRWDZBQOSA-N 394.496 4.285 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)CCc1cccc(Cl)c1Cl 31704465 KYYIMAWTFXMKRD-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)NCc1cccnc1Oc1cccc(F)c1 32437733 VWQNDDWXMAMGQV-ACCUITESSA-N 384.432 4.103 0 40 GIAB CCOC(=O)c1nc2cc(C)c(C)cc2nc1NCc1cc(OC)ccc1OC 32642883 OMGLJBIGHBUQIP-UHFFFAOYSA-N 395.459 4.053 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 35289832 VEAQXSPTSKUZFS-SEJPIABJSA-N 382.479 4.150 0 40 GIAB O=C(Nc1nnc(SCCN2CCCCC2)s1)c1ccc(Cl)cc1 35316089 MHXNYRMKQJKSAC-UHFFFAOYSA-N 382.942 4.022 0 40 GIAB Cc1cccc(N2CCN(C(=O)CSc3ccc(F)c(Cl)c3)CC2)c1 40023406 QIVIJBVIFAXBCA-UHFFFAOYSA-N 378.900 4.228 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccnc2)cc1Br 40287479 TUTYLIUIJWZVNI-ZDUSSCGKSA-N 399.248 4.162 0 40 GIAB Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ncc1Br 40384204 JXOTVGCUMBEOIV-UHFFFAOYSA-N 388.290 4.457 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1ccccc1CN1CCSCC1 43211784 DUHWTYQBTBHJQL-UHFFFAOYSA-N 377.550 4.322 0 40 GIAB CN(C)[C@H](CNC(=O)Nc1ccccc1N1CCCC1)c1ccccc1Cl 48303263 YPRRHOJJPKVPMS-HXUWFJFHSA-N 386.927 4.365 0 40 GIAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2ccc(F)cc2Cl)C[C@@H](C)O1 48358450 RAIPOBNRNINIJE-GASCZTMLSA-N 390.886 4.018 0 40 GIAB C[C@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1cccc(Cl)c1Cl 61984084 GFOUPYKUAVXOJQ-LLVKDONJSA-N 392.242 4.085 0 40 GIAB O=C(CSCc1cccc(Cl)c1)NCc1nc(-c2cccs2)no1 65778546 AKELKPXAEXJHTM-UHFFFAOYSA-N 379.894 4.001 0 40 GIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)c1 67258112 FPJYMDMFSVVBGN-UHFFFAOYSA-N 376.481 4.187 0 40 GIAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 68741012 DXEPAJLPPWODQJ-UHFFFAOYSA-N 385.285 4.405 0 40 GIAB Cc1n[nH]c(C(=O)N2CCC[C@H]2Cc2cccc3ccccc23)c1Br 71845487 AIKADSQIZIPROI-INIZCTEOSA-N 398.304 4.481 0 40 GIAB CCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccccc1Br 72228976 KUJOUIGUIUBRIY-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB Cc1cc(C)nc(Nc2cncc([C@@H]3CCCN3Cc3ccccc3F)n2)n1 72376205 OEUQSLYIQAJHEN-IBGZPJMESA-N 378.455 4.103 0 40 GIAB CS(=O)(=O)Nc1ccc(OC(=O)c2ccc(-c3ccccc3F)s2)cc1 83987589 KHEJMXJRMXUKOE-UHFFFAOYSA-N 391.445 4.145 0 40 GIAB CCOC(=O)[C@H](C)Oc1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1 91695469 XQVBYZOLVGHBQC-LBPRGKRZSA-N 382.382 4.164 0 40 GIAB COC(=O)C[C@H](c1c(F)cccc1Cl)c1c(O)n[nH]c1Cc1ccccc1 96116781 QPYXYTQHEQQHGY-CYBMUJFWSA-N 388.826 4.194 0 40 GIAB COc1ccc(Cc2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1OC 96193843 ICHPNDHALCTTGM-UHFFFAOYSA-N 392.440 4.207 0 40 GIAB CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 96230866 ONZZIWJTWJMOJC-FQEVSTJZSA-N 396.560 4.490 0 40 GIAB COc1ccccc1C1=N/C(=C/c2ccc(OCc3cscn3)cc2)C(=O)O1 98004314 ZDUOVYUUQOXOCN-VCHYOVAHSA-N 392.436 4.075 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 100799230 QKTVQSXOOWUXFK-AABGKKOBSA-N 390.464 4.108 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 102248054 ZBEWIFJBLAYOSZ-VWKPWSFCSA-N 383.463 4.376 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)c1C 113962437 MNKGSMMCLSPSFY-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 136534227 ZAOWNMUBCBAZFY-OALUTQOASA-N 376.456 4.181 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)cc(C)c3)C(=O)[C@H]2C1 136534427 JUQILGBDHITSPW-ICSRJNTNSA-N 388.467 4.401 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 218935298 CDFPAMLHYYNAEU-UHFFFAOYSA-N 399.878 4.383 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1cc(C)ccc1C)CC(C)(C)O2 219072842 LEKPDOARWQTMSK-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222745197 MDXVSKCABABDAR-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C)o2)cc1 222758212 RIEQACAJAHZBOU-VQTJNVASSA-N 379.485 4.343 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223753886 HODOYTHERLTMEM-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223781834 QNNMFLQBKPRUNL-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB CCN(c1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 224358709 UXECKJRIZRHKFZ-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2)c1 225598378 XWPZPICGVMQXAT-UHFFFAOYSA-N 388.558 4.473 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCOC2CCCCC2)c1C 225617946 FHXXFEGNKIKJSA-UHFFFAOYSA-N 378.538 4.198 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225661601 BSFXYOKSQGCSGV-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225687617 DCYCHXZSKZEIKQ-HXUWFJFHSA-N 389.524 4.083 0 40 GIAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1 225706881 XIUGJMHLXFJSOZ-UHFFFAOYSA-N 394.543 4.167 0 40 GIAB Cc1nc(Cc2ccccc2)ncc1C(=O)Nc1cccc(Br)c1 225793416 CVRCIFQXEIWBFQ-UHFFFAOYSA-N 382.261 4.391 0 40 GIAB C[C@H]1CCCCN1c1ccc(N(C)C(=O)C(F)(F)F)cc1Br 226275687 PNYFMAGUFOWJQY-JTQLQIEISA-N 379.220 4.353 0 40 GIAB CC(C)(C)c1ccc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 254715513 IOPOVKFGKMACSS-UHFFFAOYSA-N 395.915 4.317 0 40 GIAB COCCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1 257268534 MMDNDCZOHZDLTN-UHFFFAOYSA-N 395.543 4.462 0 40 GIAB Fc1ccc(CN2CCO[C@@H](c3cn4c(-c5ccncc5)cccc4n3)C2)cc1 306123291 AJHYGPHYMLHMQS-JOCHJYFZSA-N 388.446 4.109 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(C(=O)N3CCCC3)CC1)Oc1ccccc1-2 306128661 HHSPPHPBFRXLEF-UHFFFAOYSA-N 394.519 4.105 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409213264 TVTDNTXVTHXQOB-CPNJWEJPSA-N 383.469 4.257 0 40 GIAB CC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCC(F)(F)CC1 528661086 JLTWVXGSRSGYCS-UHFFFAOYSA-N 387.430 4.166 0 40 GIAB Cc1nc2cc(C(=O)N[C@@H](C)[C@H]3CCCCO3)ccc2n1Cc1ccsc1 682674524 IZCVLTBRAGGYAB-VBKZILBWSA-N 383.517 4.142 0 40 GIAB COc1cccc(C(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1127989817 KGFSZRHDNFXLNT-HXUWFJFHSA-N 388.458 4.319 0 40 GIAB Cc1cc(C)c([C@@H](C)N2CCN(c3ccccc3OCCN(C)C)CC2)c(C)c1 1167882380 ZQOLXQXUDNZAGT-JOCHJYFZSA-N 395.591 4.435 0 40 GIAB CC(C)[C@@H](C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1 1537968957 FFNIPLRJLWUAIW-MRXNPFEDSA-N 379.435 4.063 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1=NO[C@@]2(CCCN(CC3CCCCC3)C2)C1 2055835201 HFRRPUFEZPVVRI-NRFANRHFSA-N 389.927 4.470 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCc2ccccc21 675714 DJKYPVJRDDEMNQ-LLVKDONJSA-N 395.311 4.225 0 40 GIAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccccc1 681068 SQNXTUZHKMSMMC-UHFFFAOYSA-N 389.436 4.327 0 40 GIAB biogenic Oc1ccccc1-c1nc(N2CCN(c3ccccc3)CC2)c2ccccc2n1 753191 VBFHNHOBFOHKFO-UHFFFAOYSA-N 382.467 4.329 0 40 GIAB S=C(SCc1cn2cccnc2n1)N1CCC(Cc2ccccc2)CC1 950144 COZQLYCHVIUMNT-UHFFFAOYSA-N 382.558 4.202 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1057806 CEUQCBBAOIHVCK-UHFFFAOYSA-N 399.431 4.349 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 1379833 JQBFXJYOXMQKOB-SFHVURJKSA-N 387.867 4.292 0 40 GIAB CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC 1440149 HFDJHQUMLVAXMF-LGMDPLHJSA-N 379.412 4.135 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)cc1 2723197 GLSCOAMPEHRJGF-UHFFFAOYSA-N 393.512 4.343 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(SC)cc1OC 3307685 DBZKIYZUIHUDRD-UHFFFAOYSA-N 387.501 4.337 0 40 GIAB Cc1ccc(NC(=O)CN(C)Cc2ccc(Br)cc2)c(Cl)c1 3327923 DEKROXLZGRTIGO-UHFFFAOYSA-N 381.701 4.481 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(O)cc1)c1ccccc1 3399832 IACVUGNZOPLPHX-OAQYLSRUSA-N 391.423 4.328 0 40 GIAB aggregator Cc1ccc(F)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 3495860 WHQFSEFYNMRJFF-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCN(c2ccccc2)CC1 3638922 JDOZLPZWYLUPEC-UHFFFAOYSA-N 392.480 4.097 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)cc1 4077781 UWJAMXKSQILCTO-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(N5CCCCC5)CC4)[C@H]3C=C12 4087517 QAWLQHTXXUNGCV-AFFJLAOCSA-N 398.591 4.171 0 40 GIAB biogenic CCCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccnc1 4161407 OOGWFWTUUBPEKR-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)[nH]c2c1 4484685 UWGBCMRBWBVTKM-VIFPVBQESA-N 379.844 4.483 0 40 GIAB CC(C)CCn1c(=O)c(C(=O)Nc2ccc(F)c(F)c2)c(O)c2ccccc21 4785910 OIFVFIGYQUFYIB-UHFFFAOYSA-N 386.398 4.284 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@H](c2ccc(F)cc2)NC(=S)N1 4953351 NNVRKSIQQRAFLG-KRWDZBQOSA-N 389.883 4.219 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2 5136224 DISXDWGKCMFDAG-UHFFFAOYSA-N 390.439 4.199 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCCO3)N1CCc1ccccc1 5700571 YIAWHPYNFYXRJR-QHCPKHFHSA-N 386.451 4.267 0 40 GIAB Cc1ccc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c1 6501495 SBQYHPIEQRFKTC-UHFFFAOYSA-N 398.553 4.466 0 40 GIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1 6650960 QCIOSXFVLUNPBV-VMOJBDSFSA-N 391.489 4.244 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 6651504 JPMAAMANOGAHAV-NSHDSACASA-N 393.578 4.197 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc(O)cc1)S[C@H](C)C(=O)N2 6679201 FGLBQFVSYJRSIR-XIKOKIGWSA-N 383.448 4.189 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C2=NCCO2)cc1 6796191 WSKDTOVKGXCNBK-UHFFFAOYSA-N 381.819 4.333 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl 6831536 CPWMBXOEXDBUPY-SNVBAGLBSA-N 396.274 4.400 0 40 GIAB CC(C)c1cc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)on1 7007587 JAEARKXQLQHTBC-UHFFFAOYSA-N 380.400 4.386 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 7055510 YAMSTQWCDYYJFY-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)Nc2c3c(nc4ccccc24)CCCC3)c1 7056844 OAUOZDWWUKTVTM-UHFFFAOYSA-N 380.469 4.117 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c3ccccc23)C1=O 7071044 POTVGHXHLBZFML-VBEHJTROSA-N 399.468 4.226 0 40 GIAB O=C(COC(=O)CCC(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 7396185 NENAOPCJOYZWBM-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cc(Cl)ccc1F 7927460 CTOKHYCHUHGFFS-CQSZACIVSA-N 382.888 4.160 0 40 GIAB C[C@@H]1CCc2sc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2C1 8014694 FINBTAHZSVIPOJ-GFCCVEGCSA-N 376.909 4.237 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1 8489978 UJBWHJXYARHIIG-LLVKDONJSA-N 391.855 4.499 0 40 GIAB Cc1ccccc1OCc1nn(CC(=O)Nc2c(C)cccc2C)c(=S)o1 8571591 QXFMCZVNYBDFNR-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCCCOc1ccc(C=O)cc1 8731816 SXMZUBWESMGKJX-UHFFFAOYSA-N 381.501 4.263 0 40 GIAB CC(C)CCNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810293 DPUVGJCOMASFMA-UHFFFAOYSA-N 398.887 4.056 0 40 GIAB CC(C)c1ccc(NC(=O)COc2ccc(I)cc2)cc1 8907580 OPGNGCKLBNUZJJ-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB O=C(OCc1cccc(F)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9181847 LOOGHLQKXCXGJL-MRXNPFEDSA-N 375.827 4.075 0 40 GIAB COc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)n2)cc1 9318574 JHKCNVYLRLQVLT-AWEZNQCLSA-N 383.835 4.228 0 40 GIAB O=C(Nc1ccc(Br)cc1Cl)c1cc(=O)c2ccccc2o1 9721883 KVLXIQBYKFJMMT-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OCC(F)(F)F)nc2)cc1 9962146 AUIJMYULRJSZNE-MRXNPFEDSA-N 380.366 4.009 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2NC1=O 10037725 LPGVVHFUQLXGHZ-AWEZNQCLSA-N 381.501 4.362 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1)c1cccs1 10137905 XJFSCPWHRDQGGX-BONVTDFDSA-N 385.316 4.500 0 40 GIAB Cc1nc2cc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)ccc2o1 10321312 HDCNVQSTIJRQNY-UHFFFAOYSA-N 376.391 4.202 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccccc2F)C1 12183324 FCNURHAGHGRJLO-FUHWJXTLSA-N 375.513 4.008 0 40 GIAB COc1ccccc1CN(Cc1coc2ccc(C)cc2c1=O)C[C@@H]1CCCO1 12187553 WEINLTULGGUSGH-FQEVSTJZSA-N 393.483 4.291 0 40 GIAB CC(C)Oc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 12655095 UWUHRVYNKGWHTH-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB C[C@@H](NC(=O)CCc1ccc(-c2ccccc2)o1)c1ccc(S(C)(=O)=O)cc1 12913894 WFFROWHCXXGWKC-MRXNPFEDSA-N 397.496 4.160 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)n2c(=O)cnc3ccccc32)c1 12979458 ARFOEYFGCFCLEC-QHCPKHFHSA-N 383.451 4.241 0 40 GIAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C)cc1 13896663 MIPGRIHJPFJPSX-QOCHGBHMSA-N 399.244 4.012 0 40 GIAB O=C(OCn1nnc2ccccc21)c1cc(-c2ccccc2)nc2ccccc12 13942890 WCZNTWPDQZDKNP-UHFFFAOYSA-N 380.407 4.461 0 40 GIAB COc1ccccc1OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 15696320 ZEFHMNDQXZZHMR-HNNXBMFYSA-N 382.485 4.090 0 40 GIAB Cc1cccc(-c2nc(Cn3c(=O)n(C(C)C)c(=O)c4ccccc43)c(C)o2)c1 15829276 GKEXZGKAZJHTMJ-UHFFFAOYSA-N 389.455 4.064 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 15936017 SQWNERIUIDWTCG-OAHLLOKOSA-N 389.858 4.039 0 40 GIAB O=c1[nH]n(-c2ccc(Br)cc2)c(=O)c2ccc(-c3ccccc3)cc12 16493239 NREUGYZYTDRXNJ-UHFFFAOYSA-N 393.240 4.109 0 40 GIAB COc1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1 17154683 RJTTUDYRPWHNJQ-UHFFFAOYSA-N 383.451 4.278 0 40 GIAB COc1ccc(CCN2Cc3cc4ccc(C)c(C)c4nc3OC2=O)cc1OC 19234314 HJQKUTHKHPVLNR-UHFFFAOYSA-N 392.455 4.426 0 40 GIAB CC(C)Oc1ccc(CN2CCC3(CC2)OCCc2cnc(C(C)C)nc23)cc1 19454243 NWNXPCQZTJOOQX-UHFFFAOYSA-N 395.547 4.451 0 40 GIAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21 20671441 ZKRFGEXFYBGUOD-CQSZACIVSA-N 392.821 4.497 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cn4nc(-c5ccc(C)cc5)nc4nc3C2)cc1 20671616 KIQVXFOIBIRJIH-QGZVFWFLSA-N 384.439 4.021 0 40 GIAB O=C1C[C@@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1cccc2ccccc12 22607591 QAFFQWOMFBUVQA-HSZRJFAPSA-N 395.462 4.011 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(F)cc1F 22959872 DSQMGQSIOGWLDJ-UHFFFAOYSA-N 397.443 4.094 0 40 GIAB CN(CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1)Cc1ccco1 28965711 RXEHPZWKVUVJSV-UHFFFAOYSA-N 378.476 4.193 0 40 GIAB COC(=O)C[C@@H](NC(=O)N[C@@H](C)c1ccccc1F)c1ccccc1Cl 29330122 QPXNBLHCCDNXAF-YVEFUNNKSA-N 378.831 4.144 0 40 GIAB CCn1nc(C(C)C)cc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 31783333 WWRSYWDHIKCXCU-UHFFFAOYSA-N 397.306 4.044 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccncc1 32725860 XRWVVWDMGVWRFG-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1 32776766 WYGMNHOOSFHCBC-LJQANCHMSA-N 389.517 4.343 0 40 GIAB O=C(NCCSCc1ccsc1)c1c[nH]c(=S)n1-c1ccc(F)cc1 32778178 ODTQLYITPPEIBN-UHFFFAOYSA-N 393.534 4.399 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(Br)cc2)cc1OC 32895163 GWQRUTWCKHPICV-MRXNPFEDSA-N 390.277 4.444 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(Br)o1 33028449 YLEMNEHTZZRBDA-CQSZACIVSA-N 397.700 4.262 0 40 GIAB COc1ccccc1NC(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1 38489902 UKIHENPAAJJPHZ-UHFFFAOYSA-N 395.484 4.260 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cn2ccnc2C)cc1 38855646 HTTKIBFQVAGCNN-INIZCTEOSA-N 390.487 4.020 0 40 GIAB CC(C)n1ncc2cc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cnc21 40024553 XCIHGLBVEGGNOE-UHFFFAOYSA-N 397.822 4.073 0 40 GIAB CSc1ccc(CN(C)C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 40104771 YHZSEJGTWMIWML-IBGZPJMESA-N 399.516 4.190 0 40 GIAB CC1CCN(CCCCNC(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1 40108369 MZDOWZOZIUBOQS-UHFFFAOYSA-N 387.499 4.042 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccccc1OC[C@@H]1CCCO1 40112555 SUCIIJKOOUTMBA-SFHVURJKSA-N 391.427 4.079 0 40 GIAB O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1 40148981 SSKRVMBRAVPSTO-CQSZACIVSA-N 399.447 4.033 0 40 GIAB Cc1nc2ccc(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)cc2nc1C 55945364 LGSGLYCNNQVDSU-RTWAWAEBSA-N 379.435 4.036 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)c1 56550076 XWZOAZPLQXZSRM-SFHVURJKSA-N 388.851 4.040 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2Cl)c(-c2cccc(F)c2)n1 57508294 DZMCQAPZNDLBMF-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB CC(C)(C)OC[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71745710 PGPAKWBBCOPCSF-OAHLLOKOSA-N 397.471 4.041 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccnc3)n2CC(C)C)c1 72191580 NYCRMANGMRBPIS-UHFFFAOYSA-N 381.505 4.035 0 40 GIAB CCCN1CCCC[C@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216421 IVYZDIOKVSMFRW-IBGZPJMESA-N 388.556 4.076 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cn[nH]c3-c3cccc(Cl)c3)CC2)cc1 72328642 PVHWSFSWMYNHJS-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CCCN1CCCC[C@@H]1Cc1c(C(=O)N2CCOCC2)sc2ccccc12 72370385 ZIGRCXZZBWYNDO-QGZVFWFLSA-N 386.561 4.181 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@@H](NC(=O)c2cc(C3CC3)on2)C1 72396231 ZBXKDWFIITWOPN-IBGZPJMESA-N 390.487 4.240 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2[nH]nc(C)c2Br)cc1 84008037 BKWQQALMEYOGIO-HNNXBMFYSA-N 392.297 4.247 0 40 GIAB O=C(c1ccc(CN2CCSCC2)cc1)c1ccc(Br)c(F)c1 85651270 QQIQBARQVCHCLE-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB O=C(NCc1cccnc1OCc1ccccc1)c1c[nH]c2cccc(F)c12 95445246 NGGKHMDTQQTYSF-UHFFFAOYSA-N 375.403 4.211 0 40 GIAB Cc1cc(C2=N/C(=C\c3cnn(Cc4ccccc4Cl)c3)C(=O)O2)c(C)o1 96297988 OMNAXDPRKUTYCZ-LSCVHKIXSA-N 381.819 4.139 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(Cl)cc1 100426656 REVQXAUCVNNTAJ-IRXDYDNUSA-N 377.916 4.420 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 101718662 BPTZKZXLHRXCGY-NSHDSACASA-N 392.238 4.446 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)c1C 102618587 KLMSBLRMXHJLCE-RTBURBONSA-N 376.456 4.235 0 40 GIAB O=C(NCC1CCN(CC(F)(F)F)CC1)Nc1ccc(C(F)(F)F)cc1 186716523 QDKWQYIEQXBJRU-UHFFFAOYSA-N 383.336 4.101 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219326422 JVCUIJJXVZUJET-AWEZNQCLSA-N 391.880 4.268 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 222411707 ZWYVHNFYHFTARJ-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1C 222627078 ZAUUNIJRGJKCBC-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(OC)c1 222887365 JGNADRVEWVAAFE-NHCUHLMSSA-N 392.528 4.263 0 40 GIAB O=C(NCCSC1CCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 223713682 XVCLMGHPMURNMU-UHFFFAOYSA-N 380.985 4.344 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225247034 XERHAZZQBAAMTL-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB C[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(F)cc1 225292032 FFWSGWKSSZKKMN-KWPCUBQOSA-N 378.403 4.067 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(OC(C)C)cc2)c1 225446997 IIBFSOLBEMLBDO-UHFFFAOYSA-N 392.908 4.400 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 225492115 JWDWJISAOGMBCE-DENIHFKCSA-N 380.532 4.260 0 40 GIAB CCOc1ccccc1CCCNC(=O)Cc1cccc(Br)c1 225616810 PYBSJHZZSNGSEY-UHFFFAOYSA-N 376.294 4.139 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(C)(C)Br)ccc1O[C@@H](C)CC 225786488 XITJGQXCYJJRFS-NSHDSACASA-N 386.286 4.153 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)c1 225818450 WUGAACCIBGTKFI-UHFFFAOYSA-N 388.258 4.014 0 40 GIAB C[C@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC(Cc2ccccc2)CC1 253401725 NLKLLJIGIAGGGU-KRWDZBQOSA-N 390.483 4.490 0 40 GIAB biogenic,in-vitro CN1CCCC[C@@H]2N(C(=O)c3ccnc(Cc4ccccc4F)c3)CCC[C@@]21C 257245704 IQRGXUHVHXUSSN-UPVQGACJSA-N 395.522 4.291 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C 408618690 DZENJRACOXKBSZ-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)c1C 408666905 AFTSZSZKAYBZAM-NYSBEXSLSA-N 388.467 4.257 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 408706335 CIJVCEIHBGPVOD-IBGZPJMESA-N 380.532 4.096 0 40 GIAB O=C(CNC(=O)Oc1ccccc1)OCC(=O)c1ccc(C2CCCCC2)cc1 409005390 ZSMQZLYRBLYFSW-UHFFFAOYSA-N 395.455 4.249 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3cccc(C)c3)[C@](O)(C(F)(F)F)C2)cc1 409089599 OFGZSERYFAGMAE-LJQANCHMSA-N 376.378 4.059 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2)C1=O 409323947 QGICCJLDLVPHEI-CXUHLZMHSA-N 386.860 4.323 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCOCC1)c1nc2ccccc2[nH]1 575444055 XTILHJVVSXHTPH-LAUBAEHRSA-N 394.519 4.164 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2CC(=O)N1CCC(c2noc(C(C)C)n2)CC1 585085678 MPILBWHCPYRBTR-SFHVURJKSA-N 397.519 4.418 0 40 GIAB CCn1ccnc1C(=O)N1CCC[C@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237430 AWWLLQCBAJTMLE-GOSISDBHSA-N 381.398 4.039 0 40 GIAB O=C(N[C@H]1CCCN(Cc2cnc(C3CC3)o2)C1)c1ccc2ccccc2c1 628189422 AISCQZAFGVICJS-FQEVSTJZSA-N 375.472 4.100 0 40 GIAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCCC1)CCOCCO2 643583033 HNVDXHAQWLMPQJ-UHFFFAOYSA-N 395.499 4.129 0 40 GIAB O=C(c1cccnc1C(F)(F)F)N1CCC(c2ccc3cccnc3n2)CC1 655267357 USYYGGKAKOEAHU-UHFFFAOYSA-N 386.377 4.063 0 40 GIAB C[C@](CO)(NC(=O)c1ccc2ccncc2c1)c1cc(Cl)cc(Cl)c1 1627556793 DNLSYIVYGYAGNM-LJQANCHMSA-N 375.255 4.179 0 40 GIAB O=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc2C1 646284 QQJWMMSLQRQRGC-SFHVURJKSA-N 398.768 4.095 0 40 GIAB COc1ccc(-n2ncc3c(Nc4cc(Cl)ccc4OC)ncnc32)cc1 756747 HAZBLRTXZFSOFB-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)cc1 877045 VQUUPWMUEUKRJA-UHFFFAOYSA-N 390.468 4.124 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(Cl)cc1 1071879 WFFYXKIWUZMGLR-HOCLYGCPSA-N 378.881 4.227 0 40 GIAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(Br)o1 1084906 UIFOBLYANSNQTF-YRNVUSSQSA-N 397.022 4.149 0 40 GIAB CCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 2333318 KFIULJQFLATKHG-UHFFFAOYSA-N 394.610 4.408 0 40 GIAB O=C1C[C@H](c2ccco2)Cc2nc(NC(=O)c3cccc4ccccc34)ncc21 2427592 OXQZKMSUZVIGRK-OAHLLOKOSA-N 383.407 4.388 0 40 GIAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4ccccc4c3)nc21 2458551 QJODNBFYBQQBED-UHFFFAOYSA-N 399.479 4.401 0 40 GIAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2ccccc2c1 2500371 IRXXBVCUWXAJFF-UHFFFAOYSA-N 385.452 4.390 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccccc2)cc1)NCCCc1ccccc1 3334650 BEJYJMWZHZQGKF-UHFFFAOYSA-N 388.467 4.067 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NCCC1=CCCCC1 3453462 YCAPQZOHNXNJBH-UHFFFAOYSA-N 380.275 4.322 0 40 GIAB aggregator O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3549309 AXXNSVJKSZJELP-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB COc1ccc(C(C)=O)cc1CSc1ncnc2c1cnn2-c1ccccc1 3550295 LFWUJONVYJKMHX-UHFFFAOYSA-N 390.468 4.319 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)NCc4cccnc4)c(C)c3cc2c1C 4000373 RWCXBINZTWERNA-UHFFFAOYSA-N 390.439 4.108 0 40 GIAB biogenic Cc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)CSC3)cc1 4088708 INPNRAFABDBFRM-HNNXBMFYSA-N 379.485 4.334 0 40 GIAB COc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@@H]2c2ccc(C)o2)cc1 4090767 FUSIZPZPOLQYAR-QFIPXVFZSA-N 390.439 4.026 0 40 GIAB biogenic O=C1N/C(=C/c2cccn2-c2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1 4688450 UXGXLVLAMKOROW-XDHOZWIPSA-N 395.821 4.363 0 40 GIAB CCOCc1c(C(=O)O[C@H](C)C(=O)N(C)Cc2ccccc2)oc2ccccc12 5068877 NWXYAHYWEQGDDI-MRXNPFEDSA-N 395.455 4.173 0 40 GIAB O=C(COc1ccc(F)cc1)NCCc1csc(-c2ccc(Cl)cc2)n1 5137342 CNCFVJJOTGPCBW-UHFFFAOYSA-N 390.867 4.340 0 40 GIAB COc1ccccc1CN(C)C(=O)COc1ccc(Br)cc1Cl 5216032 HXDJXERSWCNHIN-UHFFFAOYSA-N 398.684 4.149 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2-n2cccc2)c1 5242299 YKINUIUQIYLVJN-UHFFFAOYSA-N 395.513 4.159 0 40 GIAB O=[P@@]1(c2ccccc2)N=C(c2ccccc2)N=C(C(Cl)(Cl)Cl)N1 5257624 YTGCAMBCULODCS-QHCPKHFHSA-N 386.606 4.324 0 40 GIAB CCCCCn1c(O)c(C(=O)Nc2ccc(F)c(F)c2)c(=O)c2ccccc21 5825069 RILHXGLSODTHSP-UHFFFAOYSA-N 386.398 4.428 0 40 GIAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C(N)=O)C1 6119427 PIPOPWMLQNXBOS-SNVBAGLBSA-N 392.908 4.276 0 40 GIAB Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12 6309246 PRVYWQZVSCNDRQ-UHFFFAOYSA-N 391.452 4.030 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cc(Cl)c3c(c2)OCCO3)N1Cc1ccco1 7113072 ORVDSIAKOHKRQR-HXUWFJFHSA-N 396.830 4.471 0 40 GIAB CCCCOc1ccc(C(=O)NCCOc2ccc(-c3ccccc3)nn2)cc1 7598551 UADPVTCEMRIPIE-UHFFFAOYSA-N 391.471 4.131 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1C(F)(F)F 7986307 DBGXWMPLXLEJIZ-UHFFFAOYSA-N 387.770 4.103 0 40 GIAB Cc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1 8022749 QWSXGTPGTAOOLW-UHFFFAOYSA-N 390.527 4.186 0 40 GIAB COc1ccc(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 8164851 IYVHQSRSDKNVTL-KRWDZBQOSA-N 391.876 4.164 0 40 GIAB COc1ccc(CN(C)C(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1 8186466 VHESXXKFPSNFJU-UHFFFAOYSA-N 394.519 4.229 0 40 GIAB O=C(CNc1cccc(F)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 8277691 YLMCJYIFWVPANB-UHFFFAOYSA-N 398.459 4.304 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSc1ccccc1 8361155 RDLBSMDHVHGXRP-ZDUSSCGKSA-N 380.307 4.125 0 40 GIAB CC[C@H](C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1 8480628 CWKKZVFRWCACLL-CMAIMYMYSA-N 394.496 4.033 0 40 GIAB C[C@H](O)c1ccc(-c2ccc(CNn3c(-c4ccncc4)n[nH]c3=S)o2)cc1 8534143 ZQQALTPOOSZINZ-ZDUSSCGKSA-N 393.472 4.060 0 40 GIAB O=C(COC(=O)c1ccc(-c2ccccc2Cl)o1)c1ccc2c(c1)OCO2 8546115 WKGNRHZJLGARNL-UHFFFAOYSA-N 384.771 4.368 0 40 GIAB CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C)C(=O)N1CC=C(c2ccccc2)CC1 9195441 AZRDPBRXTWNHNZ-BWAGFHJFSA-N 382.548 4.269 0 40 GIAB CCOC(=O)[C@H]1C(O)=Nc2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 9262188 MFNQPKHTZVDQTI-IAGOWNOFSA-N 381.457 4.129 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4cccc(Cl)c4)nn23)cc1OC 10311752 FGLOETQNFFPFMH-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1 10684146 JIQCFELMTGNNCR-MRXNPFEDSA-N 376.456 4.386 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1F 11093995 UQZXMLLEAVAFMV-BTYIYWSLSA-N 386.467 4.219 0 40 GIAB Cc1ccc2[nH]c([C@@H]3CCCN3C(=O)CCn3c(C)nc4ccccc43)nc2c1 12143604 VMAUWDCIMOGKLJ-NRFANRHFSA-N 387.487 4.283 0 40 GIAB CC(C)C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 12181834 AXIXNTOMKFUUDV-QLFBSQMISA-N 382.499 4.066 0 40 GIAB CCOC(=O)c1ccsc1NC(=O)CSc1nc(-c2ccccc2)c[nH]1 12544386 KPBJPHJFFSZNHF-UHFFFAOYSA-N 387.486 4.046 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 12584475 GAIRIHPZMNKIDC-LBPRGKRZSA-N 395.513 4.252 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)NCCCc1ccccc1 12590012 KJOJXQOBMDAURC-UHFFFAOYSA-N 387.479 4.183 0 40 GIAB COC[C@H](C)NC(=O)c1cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2s1 12614509 LKLQXEJHBKMOFE-JTQLQIEISA-N 397.422 4.179 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(C)cc1 12617918 IWBVAWWNMLGKPT-GOSISDBHSA-N 379.485 4.325 0 40 GIAB COc1ccc(C(=O)C2CCN(c3nn4cc(C(C)(C)C)nc4s3)CC2)cc1 12764586 PMIAECWAGZNBNK-UHFFFAOYSA-N 398.532 4.196 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 12815587 PDQFJGJVTMDVEG-HXUWFJFHSA-N 389.411 4.109 0 40 GIAB O=C(NCCCC(=O)N1CCCSc2ccccc21)c1ccc(Cl)cc1 12875126 VFDRUEBPKTZPPD-UHFFFAOYSA-N 388.920 4.379 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCc1ccc(NC(=O)C2CC2)cc1 14197318 YKCKHJKMFYHINO-UHFFFAOYSA-N 397.525 4.079 0 40 GIAB CCc1ccc([C@@H](NCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1 14244289 BIKKLJIIVBOMDY-DEOSSOPVSA-N 393.531 4.083 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2C)cc1 15344257 ILRCVTCWWSOETE-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COc1ccc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)cc2)cc1 17593322 RENCHMZRNDEEAK-INIZCTEOSA-N 393.487 4.168 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN3C[C@@H]3CCOC3)cc2n1 19452358 ZZYHCDATKVHXQA-XJKSGUPXSA-N 382.430 4.045 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19500053 TYLWZMAHNFVHPC-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB Nc1nc(N2CCCCC2)nc2nc3c(c(/C=C/c4ccccc4)c12)C(=O)CCC3 20673598 UQJOOMORFMSLED-OUKQBFOZSA-N 399.498 4.287 0 40 GIAB O=C(c1ccc(Br)o1)N1CCc2[nH]c3ccc(Cl)cc3c2C1 20729846 MTPRWYQTGMFVCU-UHFFFAOYSA-N 379.641 4.375 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1OC 22519724 WSWNSAPYJUAPNL-GOSISDBHSA-N 396.531 4.208 0 40 GIAB CCc1nc(COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cs1 22988371 NCCASUDVDOTNNZ-UHFFFAOYSA-N 392.278 4.215 0 40 GIAB O=C(NCc1ccccc1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 24742985 GQGLVSRJGIJLCL-UHFFFAOYSA-N 392.421 4.114 0 40 GIAB CC(C)[C@H](NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc(Cl)cc1 25672402 UIEFSQRKOGFVEJ-IBGZPJMESA-N 391.876 4.122 0 40 GIAB O=c1/c(=C/c2cccc3ccccc23)sc2nc(/C=C/c3ccccc3)nn12 27021826 AXIWWZGSWGQRRQ-MCDHDYCYSA-N 381.460 4.022 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCCC2)cc1Cl 27663929 OVGJXQQDZUTTCE-INIZCTEOSA-N 378.925 4.367 0 40 GIAB CCCCOc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)c1 27989179 SXRKDAYEKBITOH-QHCPKHFHSA-N 396.531 4.441 0 40 GIAB biogenic COc1cc(/C=C/C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc(OC)c1 30917819 IQPNKWCFZJDGSU-CMDGGOBGSA-N 395.377 4.274 0 40 GIAB CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2ccc(C(F)(F)F)cn2)cc1 31743373 RISGYUAYDOURGQ-LBPRGKRZSA-N 396.434 4.143 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCN(C)CC3)cs2)cc1 32741246 XLZDTXSSRHMWRR-UHFFFAOYSA-N 392.528 4.123 0 40 GIAB Cc1ccc(C)c([C@@H](C)NC(=O)COc2cccc(NC(=O)c3ccco3)c2)c1 32817830 HFWWBQITJZMSAN-QGZVFWFLSA-N 392.455 4.405 0 40 GIAB CCCc1nnc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)s1 32868997 PGWYNUBUGPDSJD-UHFFFAOYSA-N 379.445 4.189 0 40 GIAB Cc1cccc(-n2cccc2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1C 33734804 JIZFLHQGDKWGAD-LDADJPATSA-N 389.411 4.189 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2nc3c(O)nnc(-c4cccs4)c3s2)c1 35587859 XWHBIHOAMCOFNO-UHFFFAOYSA-N 382.470 4.390 0 40 GIAB Cc1nc(CSCC(=O)Nc2ccccc2CN(C)C2CCCCC2)no1 36397221 LGISBNZRQGHAFF-UHFFFAOYSA-N 388.537 4.014 0 40 GIAB COc1cccc(/C=C/C(=O)NC[C@H](c2cccc(Cl)c2)N2CCCC2)c1 40090754 FXFDNAYHSCFSBW-RQWLHQTBSA-N 384.907 4.315 0 40 GIAB C[C@@H](NC(=O)COc1ccc2cc(Br)ccc2c1)c1ccncc1 40141034 IUXXMXZOVWUVJF-CYBMUJFWSA-N 385.261 4.254 0 40 GIAB CCOc1ccccc1Nc1nnc(SCCCc2cnn(C)c2)s1 40150620 DNJPIZJTAVOOQF-UHFFFAOYSA-N 375.523 4.139 0 40 GIAB O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(NC(=O)c2cccs2)c1 43980098 MGYLOTZGIYACSA-KRWDZBQOSA-N 393.468 4.126 0 40 GIAB C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 48364552 FWUTXIYQFRIMDU-CYBMUJFWSA-N 384.819 4.482 0 40 GIAB COc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1OC 49006268 JMWTXJOQXPAVTI-UHFFFAOYSA-N 385.489 4.004 0 40 GIAB CC1CCN(C(=O)[C@@H](NC(=O)N[C@H](C)c2cccs2)c2ccccc2)CC1 56796772 XNDYMSXZTVPFLC-APWZRJJASA-N 385.533 4.108 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cc(F)ccc2C)c(-c2cccc(Cl)c2)n1 57527791 VBZBJLCGICWOTN-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB CCCN(C(=O)CCNC(=O)c1ccc(Br)cc1)C1CCCCC1 58368885 YIFPKJHCLUKHTM-UHFFFAOYSA-N 395.341 4.140 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3)c3ccccc32)c(C)c1 59272831 PNNDQWJUJKOTBQ-RUZDIDTESA-N 385.463 4.311 0 40 GIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)cc1OC 59635817 SNUBHAJWZFBQHA-JUQVYJSESA-N 375.515 4.106 0 40 GIAB Cc1nccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3Sc3ccccc32)n1 61788976 VHVSWROLKVWBKF-ZDUSSCGKSA-N 391.452 4.160 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1 67293277 LGGYQCXSQMJXQY-FLFQWRMESA-N 375.359 4.157 0 40 GIAB Cc1cc2c(cc1C)[C@@H](N(CC(=O)N(C)c1nccs1)C1CC1)CCCO2 72309436 WJSVEKWLWGCAGN-SFHVURJKSA-N 385.533 4.101 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@H](c3nc[nH]n3)C2)c(OCc2ccccc2)c1 72313739 DPPSZUAYIZENDC-SFHVURJKSA-N 391.475 4.104 0 40 GIAB Cc1c(C)n(C2CCCCC2)c2ncnc(OC3CCN(C(=O)C4CC4)CC3)c12 72336009 JNGQUWKSSQSSTR-UHFFFAOYSA-N 396.535 4.333 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4ccnn4C)C3)c2)c1 72354085 YWQLVKXHWIGSBJ-NRFANRHFSA-N 388.515 4.043 0 40 GIAB Cc1nn(C)c2c1[C@H](c1ccc(OCc3ccccn3)cc1)SCC(O)=N2 79487910 NIFRBZQUKYCKKX-IBGZPJMESA-N 380.473 4.127 0 40 GIAB O=C(c1ccccn1)N1CC[C@@H](Nc2nc(-c3ccccc3)nc3ccccc23)C1 84564833 JZUOXJYGHOVSHC-GOSISDBHSA-N 395.466 4.018 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)sc2n1 89567517 IBMVXHKUZIYILV-AEFFLSMTSA-N 399.491 4.406 0 40 GIAB Cc1cccc(N2C(=O)C[C@H](Sc3nnc(Nc4ccccc4)s3)C2=O)c1 100118822 KGPKZMNEMUSZEH-HNNXBMFYSA-N 396.497 4.014 0 40 GIAB CCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3 101061461 QISWPSGRIOYBTK-VLGSPTGOSA-N 380.878 4.298 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccccc3C(F)(F)F)n2)cc1 103035235 DMABZVOCZHXTAK-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB O=C(CSCc1ccc(F)cc1)NCc1nc(-c2ccccc2Cl)no1 219263632 BJPLQIUNALLLCT-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 222890163 HOQIFTHNJVREDQ-RTBURBONSA-N 397.935 4.303 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224128547 MJBZYXULRIFBDX-QFIPXVFZSA-N 380.532 4.125 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1ccccc1CN1CCCC1 224800662 FIBLDXGYTYAREH-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224994504 NBUYNQBYCQVAKI-DLBZAZTESA-N 386.923 4.215 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2Cl)c1 225200555 VVCHWHKJZWSRBT-CQSZACIVSA-N 394.924 4.224 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CC 225488136 WYEXGSMGWVNYQQ-NRFANRHFSA-N 384.495 4.092 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1 225520262 INOFGOMRFMFAHJ-UHFFFAOYSA-N 389.524 4.464 0 40 GIAB Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c(C)c1 225727290 VCHDCIJIVLWYPU-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB Cc1cc(C)c(OCC(=O)n2nnc3cc(C)cc(C)c32)c(Br)c1 226359901 FCAUMYLWEHCNDL-UHFFFAOYSA-N 388.265 4.147 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCN3C(=O)c3scnc3C)o2)c1 257259477 KYPAMKVGMJVAKU-QGZVFWFLSA-N 383.473 4.016 0 40 GIAB Cc1cncnc1[C@H]1CCCCN1Cc1ccc(-c2ccccc2C(=O)O)o1 257312734 UPHXDJFVQMGWAI-LJQANCHMSA-N 377.444 4.470 0 40 GIAB Cc1noc(C)c1-c1nccc([C@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257335639 YLDJBBSGKBRNAJ-MRXNPFEDSA-N 384.386 4.004 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(C)cc2)cc1 408674691 BHFRXKWSBHGNMD-UHFFFAOYSA-N 398.462 4.422 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)c1 409230194 CIHFVDALAWCXTC-XDHOZWIPSA-N 376.387 4.487 0 40 GIAB CO[C@H](C)c1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1 528959470 CGUAXRZGIFNLGT-MRXNPFEDSA-N 378.476 4.229 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2ccoc2)o1 575609555 DJQKXKRGNYMAFK-UHFFFAOYSA-N 385.363 4.178 0 40 GIAB CO[C@H](C(=O)N[C@H](C)c1ccc(Oc2cccnc2)cc1)c1ccc(O)cc1 576139962 VQRPXZMZLKAPFZ-VFNWGFHPSA-N 378.428 4.144 0 40 GIAB COc1cccc(-c2n[nH]cc2CN2CCC[C@@H]2c2cccc3c2OCCO3)c1 678235249 PVKCKXCCWGHUTJ-HXUWFJFHSA-N 391.471 4.194 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)Nc3ccc(-n4cccn4)cc3C)c2c1 682762412 ROYPMQBYEZRBLH-UHFFFAOYSA-N 389.459 4.035 0 40 GIAB C[S@](=O)(=S)OCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 1569986055 GIDVLUOYQJLJKD-HSZRJFAPSA-N 391.341 4.423 0 40 GIAB CC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(C(C)(C)C)nn2)C3)cc1 1775976178 VOSZFCSHBIAFJP-ROUUACIJSA-N 396.535 4.371 0 40 GIAB Cc1cc(C)cc(-n2ccnc(Sc3nnc(-c4ccccc4)o3)c2=O)c1 1888986388 PPVZHOCFOFMOHG-UHFFFAOYSA-N 376.441 4.051 0 40 GIAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(C)=O 630512 QYYKRSNBZBBFPD-UHFFFAOYSA-N 394.423 4.499 0 40 GIAB biogenic O=C(Nc1ncc(Cc2ccccc2Cl)s1)[C@@H]1COc2ccccc2O1 818338 AGAGIXLAENPZQN-KRWDZBQOSA-N 386.860 4.166 0 40 GIAB CCOc1ccc([C@@H](NC(=O)c2ccc(C)cc2)n2nnc3ccccc32)cc1 885413 RSWBPXUDQTYMGF-QFIPXVFZSA-N 386.455 4.115 0 40 GIAB Cc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1Br 894393 HCLHNGZCGNVAAN-VOTSOKGWSA-N 381.320 4.345 0 40 GIAB CC[C@]1(C)OC(=O)N(CCc2c(C)[nH]c3c(C(F)(F)F)cccc23)[C@@]1(C)O 1080553 JFCOJKQEHLAORB-ROUUACIJSA-N 384.398 4.367 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)c(OC)c1 1516112 LXWNYMDBAOIXFP-VIZOYTHASA-N 378.211 4.355 0 40 GIAB Nc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc3c(cc12)CCCCC3 2118686 DNHAOYIAOQMHPN-UHFFFAOYSA-N 380.469 4.150 0 40 GIAB Cc1cccc(-n2nc3c(c2NC(=O)COc2ccccc2)CSC3)c1C 3008357 XPKNLJVZAIHAFU-UHFFFAOYSA-N 379.485 4.253 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 3411509 GUWGJNUBKOGMPY-SGTLLEGYSA-N 379.287 4.438 0 40 GIAB Cc1cc2cc(CCNC(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 3911672 VKGGWEFMXOIPIZ-UHFFFAOYSA-N 376.500 4.415 0 40 GIAB COCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)cs1 4169365 OISSYLHQJHKBGK-UHFFFAOYSA-N 398.484 4.121 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)c1ccc2c(c1)OCO2 4305538 QVAOMRWHPZPKRZ-GOSISDBHSA-N 392.480 4.011 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccc(OC)cc1 4815113 FHFNDUOKKMPZGL-UXHICEINSA-N 376.460 4.154 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3ccccc3Cl)CC2)c1 4888676 ZPEONYRGVLJKMZ-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB C[C@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC(=O)[C@@H]2O 4962071 PGGRKBVFTNNQNV-PCMMFNKQSA-N 390.479 4.302 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C 5099638 JSPRFHDSPAUPTH-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl 5360818 DMZKBPUELCSRJL-UHFFFAOYSA-N 398.633 4.319 0 40 GIAB CCCCN(CCCC)CCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O 5500133 CMTVYXRHWGCRQA-UHFFFAOYSA-N 384.524 4.179 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccco3)o2)c2ccccc2S1 5813879 UEULGZYDDZTEKI-LBPRGKRZSA-N 387.486 4.339 0 40 GIAB COc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 6679355 XKAJOWUWFYBNEJ-IFXJQAMLSA-N 379.485 4.353 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1C 7388265 ZDMIBAUKUXNSLB-UHFFFAOYSA-N 393.531 4.250 0 40 GIAB COc1ccc(-c2nc(C(=O)N(C)Cc3ccccc3F)cs2)cc1OC 7964318 GHTWUCASOLTGFZ-UHFFFAOYSA-N 386.448 4.239 0 40 GIAB C[C@@H](OC(=O)CC/C(=C/c1ccco1)c1nc2ccccc2s1)C(=O)N(C)C 7985199 JPWQOGXBKISCAC-JNINTMOKSA-N 398.484 4.230 0 40 GIAB O=C(COc1ccc(Br)cc1)OCc1ncc(-c2ccccc2)o1 8009442 WVVNPAKLRSKCOU-UHFFFAOYSA-N 388.217 4.226 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)cc1 8428842 WDSQXWPIQVKQEM-UHFFFAOYSA-N 391.471 4.408 0 40 GIAB CCCn1c(S[C@@H](C(N)=O)c2ccccc2)nnc1-c1ccc(Cl)cc1 8748441 KRMSILLHWKJUBS-MRXNPFEDSA-N 386.908 4.327 0 40 GIAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCC(Cc2ccccc2)CC1 8850000 SKHMQSZGNHVHFD-UHFFFAOYSA-N 397.540 4.421 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccccc3C)cc21 8959720 VWZZWEOEXKWFHZ-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(F)cc1F 10510808 GSERJJCVBSHSMM-UHFFFAOYSA-N 380.398 4.349 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 10551093 JWCULYFFVPHIJZ-UHFFFAOYSA-N 398.242 4.103 0 40 GIAB O=C(COc1ccccc1)NCc1ccc(-c2ccc(Br)cc2)o1 11300446 HQGYOKSNSWVLMH-UHFFFAOYSA-N 386.245 4.404 0 40 GIAB O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1cc(=O)c2ccccc2o1 12235704 FGSQBDAZJWMTPN-UHFFFAOYSA-N 380.787 4.031 0 40 GIAB CC(=O)c1ccc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 12551297 MUMSGRVUKSTUCG-UHFFFAOYSA-N 383.451 4.468 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Sc1nnc2n1CCCCC2 12569642 GNXXWLLFEFRHAI-GFCCVEGCSA-N 394.928 4.094 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(OC)ccc2OC)cc1 12765867 QQUZYIAUJGVTGN-PBAKHKOTSA-N 381.472 4.479 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)[C@@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 12790328 FTDKTSFQKDDKRR-NHCUHLMSSA-N 380.536 4.330 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12861508 WGEAFYWXLAVOBE-RMKNXTFCSA-N 386.854 4.370 0 40 GIAB Cc1cccc(N2CCN(CC(=O)N[C@H]3CCCC[C@H]3C(C)(C)C)CC2)c1C 13323427 IELBWIDOVQTVFT-RTWAWAEBSA-N 385.596 4.147 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@H]2C(F)(F)F 13425252 ZTKLSLAGFJQKJY-UVBJJODRSA-N 396.413 4.080 0 40 GIAB C[C@@H]1CCCCN1C(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579458 SKPIDDDKELURRG-JVDNRXPZSA-N 387.483 4.340 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)n1cccc/c1=N\C1CCCCC1 14806703 OXQSHLJXUNCWGW-FCDQGJHFSA-N 378.501 4.123 0 40 GIAB Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3CO)c3ccccc3C2=O)cc1C 15211308 FNOORNIDAZUQLE-HMAPJEAMSA-N 398.462 4.436 0 40 GIAB Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1 17440328 CEIOZDWPIWXFJJ-UHFFFAOYSA-N 391.496 4.214 0 40 GIAB Cc1ccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc1C 19213945 ACPWVUXUKWACRT-UHFFFAOYSA-N 389.425 4.140 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2F)(C(=O)N(C)C)C1 19501062 DKDUUWNISDUAQO-DEOSSOPVSA-N 396.506 4.142 0 40 GIAB Cc1sc(NC(=O)c2ccccc2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796594 XRVZHEUMNBRAOR-LLVKDONJSA-N 379.441 4.090 0 40 GIAB CCN(C(=O)Cn1c(CN2CCCCC2)nc2ccccc21)c1ccccc1 21171106 ZEXIXKFNUNYCMN-UHFFFAOYSA-N 376.504 4.075 0 40 GIAB CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCCCC3)c(O)n2n1 22853036 NJVCXFZZUTZEGR-HNNXBMFYSA-N 376.913 4.288 0 40 GIAB COC(=O)c1ccc(OC(=O)c2ccc(-c3ccccc3)nc2C)c(OC)c1 24478173 VOAGVLGTWLGWNR-UHFFFAOYSA-N 377.396 4.071 0 40 GIAB Cc1[nH]c2ccccc2c1CC(=O)NCc1ccc(COCC(F)(F)F)cc1 24689662 QCKNGFFCPDDTCG-UHFFFAOYSA-N 390.405 4.414 0 40 GIAB Cc1cc(C)c(OCC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)c(C)c1 27299156 KAJLMBYYSQEHAD-KRWDZBQOSA-N 380.488 4.217 0 40 GIAB Cc1cccnc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1 32093031 IFVUICRFMBHXKZ-NSHDSACASA-N 397.784 4.054 0 40 GIAB COCCn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc(C)c1C 32894014 YUOXJHYIYZHRSP-MRXNPFEDSA-N 397.544 4.269 0 40 GIAB COc1ccc(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cn1 32900354 UXYQNGTWGCUYQF-INIZCTEOSA-N 389.455 4.176 0 40 GIAB C[C@@H](OCCCNC(=O)c1cc(Br)ccc1F)c1ccccc1 32907583 OCQFONPUVFBFOI-CYBMUJFWSA-N 380.257 4.486 0 40 GIAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(Br)o2)cc1C 32971026 DNPSCGNAPPRPRA-FNORWQNLSA-N 384.251 4.241 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N[C@H]1CCCc2c1cnn2Cc1ccccc1 40081799 KRDFPCNWPXDWSW-QFIPXVFZSA-N 384.483 4.149 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2cc(F)ccc2F)c1 40268226 IFSBRDISPFGCEJ-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1C 43008543 KCAKXWQATITVPF-QZTJIDSGSA-N 377.488 4.353 0 40 GIAB COCCOc1ccc(CNC(=O)Nc2ccc(SC(F)F)cc2)cc1 43118487 AFBYTPDSICMEPY-UHFFFAOYSA-N 382.432 4.348 0 40 GIAB C[C@@H](Sc1nnc(N2CCCC2)s1)C(=O)Nc1ccc2ccccc2c1 52911611 XZTARXZXVYKMRL-CYBMUJFWSA-N 384.530 4.411 0 40 GIAB CC[C@H](NC(=O)c1cc(S(C)(=O)=O)ccc1C)C12CC3CC(CC(C3)C1)C2 58412906 SELNROODBNBMQJ-FQYNAJQUSA-N 389.561 4.123 0 40 GIAB Cc1cccc(Oc2ncccc2NC(=O)CN2CCCCCCC2=O)c1C 65550889 ZPGFDIPVPXIINW-UHFFFAOYSA-N 381.476 4.222 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C 65564875 MBYNVIVEOVQNES-UHFFFAOYSA-N 393.834 4.445 0 40 GIAB Cc1cccc(C2(NC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)CCCC2)c1 65590331 GWJKRHLJARTIFG-GOSISDBHSA-N 392.499 4.085 0 40 GIAB Nn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O 71768842 ZPZKJAQBCZDDOG-UHFFFAOYSA-N 385.798 4.075 0 40 GIAB CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 71773597 DIJBBUIOWGGQOP-NUNROCCHSA-N 396.549 4.342 0 40 GIAB biogenic CC(C)(C)c1ccc(C(=O)Nc2cc(N3CCOCC3)c(N)cc2Cl)cc1 72229177 QOVXQBSSLMNJAQ-UHFFFAOYSA-N 387.911 4.309 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCCC[C@H]2c2nc3cc(C)c(C)cc3[nH]2)n1 72346803 BYJZNWUFCSKINI-FQEVSTJZSA-N 379.508 4.137 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCCc1cn(C)c2ccccc12 72404153 QQCWFBMKPOMUHL-UHFFFAOYSA-N 379.460 4.107 0 40 GIAB Cc1nnc(NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)s1 72404317 YKRMAUDBCQHZBR-GFCCVEGCSA-N 386.304 4.304 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 78733292 HEFSINZBTMLIMF-VQTJNVASSA-N 381.476 4.008 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NN(c1ccccc1)c1ccccc1 84549166 AFSLKDIZLWFLPH-FQEVSTJZSA-N 389.480 4.359 0 40 GIAB COc1ccccc1-c1ccc(CN2CCCN(c3nc(C)ns3)CC2)cc1 93716962 SQOWQJIQDKRVJC-UHFFFAOYSA-N 394.544 4.234 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N[C@@H](C)[C@H]1CCN(Cc2ccccc2)C1 95466145 WUAHZZAYHJMNGF-LPHOPBHVSA-N 385.577 4.290 0 40 GIAB COc1ccc(-c2noc(CNC(=O)/C=C/c3ccc(C(C)(C)C)cc3)n2)cc1 95482215 XEEDDFHHYFVHDE-VGOFMYFVSA-N 391.471 4.372 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(N3CCC(C)=N3)cc2)sc2c1CCCC2 95949590 JCBONVSPJJFVGK-UHFFFAOYSA-N 397.500 4.252 0 40 GIAB Cc1ccccc1-n1nc(C)c2cc(C(=O)NC3C[C@H](C)O[C@@H](C)C3)sc21 95982071 XDHRNDKIHTXSDU-KBPBESRZSA-N 383.517 4.390 0 40 GIAB COc1ccc(CC(=O)N2[C@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)cc1OC 100166267 ACGHQFBPHMDGCT-PMACEKPBSA-N 383.463 4.323 0 40 GIAB COc1cc2ccccc2cc1C(=O)O[C@H](C)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104006986 WXZJQEAJLKMCPS-MHZKCTCGSA-N 395.499 4.335 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1 105663249 DIKFUFUVAVKQAA-PJVZLEMVSA-N 398.576 4.306 0 40 GIAB Cc1cccc(CS(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)c1 223625990 WQXFRCXEDXLYDV-UHFFFAOYSA-N 399.516 4.130 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1C 223677370 PTMKXOGLJCEGNO-UHFFFAOYSA-N 382.504 4.048 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 224585823 FZLGWNVIPBUNFZ-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)[nH]1 224885372 CQOUUDJKBXWCJB-QZTJIDSGSA-N 384.892 4.254 0 40 GIAB CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 225046411 AVDNJQWLGGBILY-UHFFFAOYSA-N 376.275 4.427 0 40 GIAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C(Cl)(Cl)Cl 225590323 HZEMWYGWOFOAPU-UHFFFAOYSA-N 379.715 4.250 0 40 GIAB Cc1ccccc1CS(=O)(=O)Nc1nnc(SCc2ccccc2)s1 225867866 SPUIUIDSIYTHTG-UHFFFAOYSA-N 391.543 4.081 0 40 GIAB O=C(O)c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 226317414 NQXYQTREDLFBEL-UHFFFAOYSA-N 399.571 4.451 0 40 GIAB COc1cc(CNc2cccc(C)c2)cc(I)c1OC 237277794 MCMDIQSJOYSZFE-UHFFFAOYSA-N 383.229 4.229 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccnc2-c2cccc(C(=O)O)c2)CC1 257247954 JBICGSCIIFPVEA-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)c2C)cc1 408711407 SSJYFPRJXNMZII-FIKGOQFSSA-N 398.528 4.023 0 40 GIAB Cc1nnc(CN2C[C@@H](c3cccc(C(F)(F)F)c3)OCC23CCCC3)o1 515038195 WZBQOHYYEAXSGI-INIZCTEOSA-N 381.398 4.283 0 40 GIAB Cc1c(NC(=O)N2CCCN3c4ccccc4C[C@@H]3C2)cccc1-c1ncco1 516724184 NIKUNWUCWIXLQQ-GOSISDBHSA-N 388.471 4.319 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(F)cc2)C1 585262242 RGFWUJSIFVOJGU-VTYHHJSWSA-N 389.442 4.469 0 40 GIAB O=C(NCc1cccnc1N1CCCC1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1 661116027 GYRCLWNGTMXTIO-FCHUYYIVSA-N 386.499 4.190 0 40 GIAB C[C@H]1CC[C@H](NC(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CS1(=O)=O 667051852 RIOFQXWXZLVVOZ-UGSOOPFHSA-N 392.908 4.094 0 40 GIAB O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1ccc(OC(F)F)nc1 1131993987 RRXSQGNWJICONT-UHFFFAOYSA-N 399.382 4.002 0 40 GIAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2C)cc1 714615 RUSNTMUHBFAFMG-IBGZPJMESA-N 376.378 4.167 0 40 GIAB CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl 807759 CSMLGTQGZUZHCO-MAUKXSAKSA-N 393.892 4.106 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccco2)cc1 992968 XIGDUWQJCIZBTH-UHFFFAOYSA-N 384.771 4.192 0 40 GIAB O=C1CSCC(=O)N1c1cc(OCc2ccccc2)c(Cl)cc1Cl 1397926 AHPJYILTIJWBFX-UHFFFAOYSA-N 382.268 4.179 0 40 GIAB COC(=O)c1cc2c(cc1C[C@@H](Cc1ccc3c(c1)CCC3)C(=O)OC)CCC2 1646094 LSAOYGIQVKPNRH-JOCHJYFZSA-N 392.495 4.025 0 40 GIAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OC)c3OC)C(=O)O2)cc1 2089358 MRZIBHMAMVAGMX-NBVRZTHBSA-N 381.428 4.227 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](CC)c1ccccc1 2352255 USLQEAOLYOJTEG-INIZCTEOSA-N 380.444 4.486 0 40 GIAB CC(C)CCn1nc(C(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2c1=O 3297589 PURSGWIKWLUNST-OAQYLSRUSA-N 389.499 4.250 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2c1C 4032964 XVIFWYORHQVCFX-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)no2)cc1OC 4035349 QHIPQNVMPVSFGX-NYHFZMIOSA-N 384.476 4.400 0 40 GIAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21 4122991 UJLKMMVEFCGRNI-XMMPIXPASA-N 388.467 4.085 0 40 GIAB NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCCC2 4176851 GSHYQMIQMIZCTL-UHFFFAOYSA-N 393.306 4.131 0 40 GIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCCCCC1 4230702 KJSMSTZOZKFJKA-HXUWFJFHSA-N 378.524 4.332 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1 4852080 MCPGBAAPSZPZFI-CQSZACIVSA-N 384.505 4.151 0 40 GIAB Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1F 4882535 HOZSCBYWKRJHRI-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB COCc1c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)oc2ccccc12 5220271 YYNGCHKEJABIFV-UHFFFAOYSA-N 378.380 4.351 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC3)cc1 5308377 PMOZNQSBRJXTSZ-UHFFFAOYSA-N 385.485 4.261 0 40 GIAB CCOC(=O)C[C@H]1COc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 5709532 RQQJLTSQVOMCSJ-HNNXBMFYSA-N 393.361 4.066 0 40 GIAB Cc1ccccc1OCc1nnc(SC[C@@H]2CCOCO2)n1-c1ccccc1 5882910 IGAQEBSAGMMUBA-SFHVURJKSA-N 397.500 4.010 0 40 GIAB COc1ccccc1OCCNC(=O)C1c2ccccc2Oc2ccccc21 6083746 LOFHWTJQLQTXJE-UHFFFAOYSA-N 375.424 4.128 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)NCc1cccc(Br)c1 6279881 ROLJJXAWHZRHPN-UHFFFAOYSA-N 375.241 4.237 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccccc1F 6549618 UFLZHALEOCBRIA-CYBMUJFWSA-N 382.464 4.403 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)CSC(=S)N3CCCC[C@H]3C)sc2C1 6851952 KIDMRSCREYPPAI-VXGBXAGGSA-N 383.608 4.099 0 40 GIAB O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)cc1Cl 7709460 BENRJALYRUWSGA-UHFFFAOYSA-N 397.681 4.452 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccc(C(C)(C)C)cc3)n2)c1 7759422 QXWBKNVNYDMROU-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2c(C)cccc2C)C(=S)N1 8023811 MUKDOTSDAGMVIA-IIBYNOLFSA-N 382.485 4.025 0 40 GIAB Cc1cccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1 8266331 CRNSFRADLAOWDX-UHFFFAOYSA-N 378.476 4.007 0 40 GIAB C[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccc2c(c1)CCCC2 8267880 TZJAYOXJPGJZEL-VBKZILBWSA-N 380.513 4.246 0 40 GIAB COc1ccc(OCC(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1 8326768 RLAKOGCUHQBFLD-JOCHJYFZSA-N 379.481 4.310 0 40 GIAB CC[C@H](Oc1ccccc1)c1nn2c(COc3ccc(F)cc3)nnc2s1 8393457 POVLNIJYXHBLTN-INIZCTEOSA-N 384.436 4.434 0 40 GIAB COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4[nH]ccc4c3)c(C)c12 8764644 MMSGFXKPYMLTFC-UHFFFAOYSA-N 376.412 4.081 0 40 GIAB biogenic COc1cccc(CC(=O)N(Cc2cccnc2)c2nc3ccccc3s2)c1 8803438 OFMBVWCIAKPPQA-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccc(F)cc1 9378078 GBSPXEAWSRFVKG-SFHVURJKSA-N 392.261 4.314 0 40 GIAB O=c1nc(SCc2cccc3ccccc23)c2c(n1C[C@@H]1CCCO1)CCC2 10255370 NMLFOYVWOWBLNQ-SFHVURJKSA-N 392.524 4.357 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccc(OCC(C)C)cc2)cc1OC 11913739 PLGPJNWZRCIUGL-UHFFFAOYSA-N 397.431 4.041 0 40 GIAB CO[C@H](C(=O)N1CCC(C(=O)c2nc3ccccc3s2)CC1)c1ccccc1 12184121 XGEHNQOBLDLHML-FQEVSTJZSA-N 394.496 4.105 0 40 GIAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 12409997 BGEYXASNFMSPSB-OAHLLOKOSA-N 381.863 4.312 0 40 GIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccncc2)c1 12558127 QRMZHAWNICOYJI-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB COc1cc(CNC(=O)c2ccc(-c3ccccc3)nc2C)cc(OC)c1OC 12763424 CCLXMGXTWIGJJT-UHFFFAOYSA-N 392.455 4.013 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccccc2Br)c(C)n1 12794093 YCMQQAWTNOUZTL-UHFFFAOYSA-N 380.311 4.149 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(C(C)(C)C)cc1 12866536 ZVCLQBJDMKBYKC-KRWDZBQOSA-N 393.531 4.180 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CCc1ccc2c(c1)OCCO2 12927643 PFCZNAAUVBIVRW-UHFFFAOYSA-N 376.250 4.100 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C 13037951 GKYHJRJOULARTJ-BETUJISGSA-N 378.929 4.017 0 40 GIAB CN(Cc1cc(=O)[nH]c2ccccc12)C(=S)Nc1ccccc1C(F)(F)F 13685659 NTYYTLUHRQSXIK-UHFFFAOYSA-N 391.418 4.376 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)OCCCn1c(=O)[nH]c2ccccc21 15222860 XFBHCPHUGFCUGI-UHFFFAOYSA-N 390.892 4.099 0 40 GIAB Cc1c(S(=O)(=O)c2ccccc2)c(-c2ccccc2)c2ccccc2[n+]1[O-] 16249293 IVRBMVFVECUXHD-UHFFFAOYSA-N 375.449 4.281 0 40 GIAB c1ccc(-n2nnnc2CSc2nc3ccccc3n2-c2ccccc2)cc1 17532072 AXYWYGMLYLAYGS-UHFFFAOYSA-N 384.468 4.294 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1cccc(OCc2cn3ccccc3n2)c1 17643183 VNPWSOQXJQKFLF-UHFFFAOYSA-N 379.366 4.444 0 40 GIAB COc1ccc(C(C)(C)C)cc1CN1C[C@H]2CC[C@](O)(c3ccccn3)[C@H]2C1 19084436 BUFINNQEMCXUDC-VWQFJMCTSA-N 380.532 4.117 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N1CCC(c2cc3ncccc3[nH]2)CC1 19499365 PEGJRLAPRMSYPK-FQEVSTJZSA-N 381.451 4.266 0 40 GIAB CCCC(=O)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 19501619 HTMYCGHTKFPQJC-UHFFFAOYSA-N 392.434 4.155 0 40 GIAB Cc1c(C(=O)Nc2ccccc2Cl)nnc2c(-c3ccc(F)cc3)cnn12 19817011 HHHVPFCFWJEBGT-UHFFFAOYSA-N 381.798 4.145 0 40 GIAB COc1cccc(OC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 19898509 QDEWOKBIZSMAKZ-INIZCTEOSA-N 389.713 4.125 0 40 GIAB CCCOc1ccc(/C=C/C(=O)NCc2ccc(NC(C)=O)cc2)cc1OCC 21134230 WUYJDKSBSVCQQE-UKTHLTGXSA-N 396.487 4.162 0 40 GIAB CCCN(C(=O)CSc1nnnn1-c1cc(C)ccc1C)C1=CCCCC1 21256722 WVXLEXHOMJLDLD-UHFFFAOYSA-N 385.537 4.068 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)Cc1ccccc1-2 22644628 DKTHEBFPNPTWAZ-UHFFFAOYSA-N 384.357 4.077 0 40 GIAB COc1cc(CN(C(=O)CCc2ccccc2O)C2CC2)ccc1OC(F)F 22877251 DYFKQLGBFVFCAD-UHFFFAOYSA-N 391.414 4.126 0 40 GIAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1cccc(Cl)c1 27300469 IALVNKIYOXVXDK-MDZDMXLPSA-N 398.875 4.132 0 40 GIAB CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)cc1OCC 27920023 FFLTUKFJNBFKCP-UHFFFAOYSA-N 379.460 4.290 0 40 GIAB COCc1c(C(=O)NC[C@@H]2COc3ccccc3C2)sc2cccc(F)c12 28073656 MBWFGJGOFLITFO-CYBMUJFWSA-N 385.460 4.168 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 29768463 HYFHJNDZILAAKK-DLBZAZTESA-N 398.528 4.023 0 40 GIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 30537550 QVXVHNUKQUBMHN-LJQANCHMSA-N 393.314 4.105 0 40 GIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)n1nnc(-c2ccccc2)n1 31625894 HKYGMYRSYMWVJK-NSHDSACASA-N 386.337 4.018 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)n(Cc2ccccc2)n1 32610696 QFVWNICTQTXSNX-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB CCCN(Cc1nc(-c2cccs2)no1)Cc1nnc(-c2cccs2)o1 32751486 BAKODMWJBYTATJ-UHFFFAOYSA-N 387.490 4.322 0 40 GIAB CC(C)NC(=O)COc1cccc(-c2noc(-c3cccc4ccccc34)n2)c1 33327464 IQQJWZOMMXQGQI-UHFFFAOYSA-N 387.439 4.460 0 40 GIAB CN(C)c1ccc(-c2noc([C@@H]3CCCN3Cc3cc4ccccc4o3)n2)cn1 35426295 FZSLWJJPUWRKOV-SFHVURJKSA-N 389.459 4.281 0 40 GIAB biogenic,in-vitro O=C(Nc1ccccc1Br)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38834900 BDRIZGWSHRWSIP-HNNXBMFYSA-N 391.284 4.439 0 40 GIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cc1ccc(OC)cc1 40159966 VAOBVXKYZUJHBJ-UHFFFAOYSA-N 385.441 4.375 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)Cn1ccc2cc(Br)ccc21 41128020 PITXFPJNNJELDU-ZDUSSCGKSA-N 375.266 4.134 0 40 GIAB COc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)c(C)c3)CCCC2)c1 45629916 YIIQZZVIBAFRGT-UHFFFAOYSA-N 387.501 4.037 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)c2cc3c(nc4sccn43)s2)c(C)c1 53674881 ZOCZJGAYLMHNOT-UHFFFAOYSA-N 399.497 4.331 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CNC(=O)c1cc(Cl)ccc1OC 58294669 QZLRXPOAKALMRE-UHFFFAOYSA-N 387.819 4.202 0 40 GIAB Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)NC2CCCCCC2)n1 63509502 XSVJLDILXBAWAF-UHFFFAOYSA-N 381.307 4.399 0 40 GIAB Cc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(F)cc1 67341678 PPLBXNCOHNVKNQ-UHFFFAOYSA-N 380.404 4.234 0 40 GIAB CC[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccccc1 71195082 UJDBTCWHUFZGQP-OAHLLOKOSA-N 378.428 4.036 0 40 GIAB CCc1nnc([C@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)o1 71893913 SCCVQBAYOZRJJC-QMMMGPOBSA-N 380.271 4.033 0 40 GIAB CCN(CC)C(=O)CN1CCC[C@@H](c2cccc(Cc3cccc(C)c3)n2)C1 72348758 DSHFNVPNZKRIKI-OAQYLSRUSA-N 379.548 4.029 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)N2CCCCC2)n1 72359924 JPRCHROPESPJTD-INIZCTEOSA-N 386.525 4.036 0 40 GIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2nc(Cl)ccc2Cl)c1 83895712 PCZPOYMTKAMOSJ-UHFFFAOYSA-N 394.258 4.028 0 40 GIAB O=S(=O)(CCNc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1 84560216 VGTYTGIBNFBZCA-UHFFFAOYSA-N 395.509 4.244 0 40 GIAB CCOCCC1(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)CCC1 89986765 GPEUZZBKTZOXKO-UHFFFAOYSA-N 387.505 4.304 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)cc1 95472080 XTTLTACQZMRJLL-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB Cc1ccc(-c2cnc3n2CCN(C)C32CCN(Cc3ccsc3)CC2)cc1 96037080 YJHHHSUUSQBZIH-UHFFFAOYSA-N 392.572 4.357 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1 100426028 GGTYQPXOYYGMGM-PMACEKPBSA-N 377.488 4.342 0 40 GIAB COc1ccc(C)c2s/c(=N\C(=O)Cc3cccc4ccccc34)n(C)c12 100909047 YLUJTUBHLMFHSF-FCQUAONHSA-N 376.481 4.380 0 40 GIAB C[C@@H]1CN(c2ccc(N[C@H](C)c3nc(C(C)(C)C)no3)cc2F)C[C@@H](C)O1 106571388 VLFVGFXHVBANNJ-MGPQQGTHSA-N 376.476 4.293 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 143418183 LYXMZCZYGKSRMT-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205781735 FZONKSHMGVRWRG-WOJGMQOQSA-N 399.468 4.226 0 40 GIAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OC(C)C 211523057 KWXAOXWUHPESTB-GDNBJRDFSA-N 378.450 4.036 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCS[C@H](c2ccccc2F)CC1 219094539 CADURKXETGUFQL-IEJURRBGSA-N 385.460 4.274 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 223549521 NWJMFGLNANFOND-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223561085 NIRKWQHOEGAEIQ-NRFANRHFSA-N 394.559 4.222 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223632108 UBNWSPRMJZEOMG-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)c1 224655646 KGXARPXBVFVSMW-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224872752 YEJIQCPNUPRFON-UHFFFAOYSA-N 375.490 4.232 0 40 GIAB C[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(F)cc1 225292062 FFWSGWKSSZKKMN-CPOQMQJTSA-N 378.403 4.067 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225692879 VPZJWYBMVHSAOQ-AVRDEDQJSA-N 376.541 4.474 0 40 GIAB COc1ccc(NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)c(OC)c1 225917911 OOSNSCULJLOLLR-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB Nc1nnc(-c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)o1 226341948 YDUCWXREUOJJHB-UHFFFAOYSA-N 398.619 4.453 0 40 GIAB CCC(CC)C(=O)N1CC[C@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257232218 GJWGFLWRWBEXNP-KRWDZBQOSA-N 380.467 4.288 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)[nH]n1 257237705 HHSNEFFSEHEERO-INIZCTEOSA-N 396.466 4.271 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(OC)cc3OC)N21 260762860 HSLHXOZSUAVIEN-GBLZOACLSA-N 399.516 4.087 0 40 GIAB Fc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4ccc(F)cc4)cnc2CO3)cc1 306130643 JMEMXGPPJPAQPT-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB CCCCCC1=NN(C(=O)COc2ccc(C)c(C)c2)[C@](O)(C(F)(F)F)C1 408956305 QNDXZNGQGIBIFN-GOSISDBHSA-N 386.414 4.102 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O 409154840 PEMBJMGCZVGEJL-MHWRWJLKSA-N 384.432 4.118 0 40 GIAB O=C(OCc1ccccc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409222121 BJVJPFQQQPMUGB-UHFFFAOYSA-N 391.810 4.498 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409350217 RHJVAHTXHJXJQI-MUKKUYKPSA-N 398.425 4.307 0 40 GIAB CC(C)c1nnc2ccc(SCC(=O)Nc3cc(Cl)ccc3Cl)nn12 524732840 SPLUZFUHLVFEQA-UHFFFAOYSA-N 396.303 4.285 0 40 GIAB O=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1CCCO[C@@H]1CCCc2ccccc21 554386616 KZYRDDPOIWBIIL-FYZZASKESA-N 382.504 4.066 0 40 GIAB FC(F)(F)c1ccc(O[C@@H]2CCN(c3ccnc(C(F)(F)F)c3)C2)nc1 561289517 BATSHHLYZYRPRL-GFCCVEGCSA-N 377.288 4.172 0 40 GIAB O=C1NCCc2c(NC(=O)[C@H]3C[C@H]3c3cc(Cl)cc(Cl)c3)cccc21 562716511 OTYVFWGZSMMXFB-HOTGVXAUSA-N 375.255 4.022 0 40 GIAB Clc1cc(-c2noc([C@H]3CCO[C@@H]3c3cccnc3)n2)cc2c1OCCCO2 577657943 PIYFGHMPTCIPMC-WMLDXEAASA-N 399.834 4.192 0 40 GIAB CCc1ccc([C@H]2CCCN(C(=O)Cc3ccc(N4CCOC4=O)cc3)C2)cc1 585082159 ROTJGMMXOZUZHD-NRFANRHFSA-N 392.499 4.154 0 40 GIAB O=C(O)c1oc2ccc(Br)cc2c1CN1CCO[C@@H]2CCCC[C@@H]21 652397019 LRGRPCQOJHPUEJ-GOEBONIOSA-N 394.265 4.037 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(F)c(-n2nnnc2C)c1 665960566 BXHSVCNWFKIRMK-SFHVURJKSA-N 394.454 4.096 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cc(-c2ccoc2)cs1 1775972420 ZLTDZZAUXYQVOY-UHFFFAOYSA-N 381.432 4.478 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccc(C)c1 676552 OSQJVDBWQTYHMW-UHFFFAOYSA-N 394.500 4.207 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 1006030 VIVQYFDBFMEKEN-RQZCQDPDSA-N 386.473 4.210 0 40 GIAB CCSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3 1293657 XNIUWKLSUNNTFV-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccn1 1362602 MRQAUASNLWEJSD-UHFFFAOYSA-N 395.532 4.406 0 40 GIAB CC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1Br 1934216 YJLSLZALVWQPQZ-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB Cc1nc2ccc(NC(=O)COc3cccc(Br)c3)cc2s1 2639340 WNPMWECBSGSXSQ-UHFFFAOYSA-N 377.263 4.385 0 40 GIAB CN1CCC(N(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1 3257017 XBKDCNLGIIYBHO-UHFFFAOYSA-N 377.463 4.207 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCc3ccccc3)s2)cc1C 3347306 VLEKMASNBWELQY-UHFFFAOYSA-N 384.530 4.307 0 40 GIAB Cc1sc2ncnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)c2c1C 3495405 DOCAUTODLHDMTN-NSHDSACASA-N 375.494 4.417 0 40 GIAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccco4)n3N)cs2)cc1 4270496 QJVPBHTXISFPMW-UHFFFAOYSA-N 384.490 4.053 0 40 GIAB C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Br)cc1 5018685 IFIVNTZNDCZLAG-NSHDSACASA-N 394.290 4.340 0 40 GIAB O=C([C@@H](Sc1nncn1-c1ccccc1)c1ccccc1)N1CCCCC1 5277839 CSNSTLPMTQVVAI-IBGZPJMESA-N 378.501 4.113 0 40 GIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C/C=C/c1ccccc1 5334764 SGMSHFPIRPDBQO-HFRIYAALSA-N 382.463 4.390 0 40 GIAB C[C@@H](NC(=O)Cn1cc(C=O)c2cc(Br)ccc21)c1ccccc1 6043844 AIPLIAMPXVYGBP-CYBMUJFWSA-N 385.261 4.094 0 40 GIAB Cc1ccc(C2=Nn3c(COc4cc(C)ccc4Cl)nnc3SC2)cc1 6204421 QITCMTIMUDJEIY-UHFFFAOYSA-N 384.892 4.485 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)CCC2=O)cc1 6215589 YBGJPIQRVJPYOM-UHFFFAOYSA-N 386.407 4.385 0 40 GIAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 6248967 LRKWLEOHDOGMBZ-UHFFFAOYSA-N 385.895 4.089 0 40 GIAB Cc1cc(C)n(-c2ccc(COC(=O)c3ccc(Br)o3)cc2)n1 6847550 HIZRLKLOXPJXGJ-UHFFFAOYSA-N 375.222 4.202 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc3cc(Cl)cnc3[nH]2)c1C 7319079 INSUXLKYKXVBSI-SNVBAGLBSA-N 376.869 4.122 0 40 GIAB CCc1nnc(S/C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)C(=O)O)[nH]1 7342607 AKOBEFBRRRPVMA-GZTJUZNOSA-N 382.489 4.301 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 7610819 QFBZIYKRYRNTIZ-UHFFFAOYSA-N 392.455 4.497 0 40 GIAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](C)Oc1cccc(Cl)c1 7759792 YUEMWAJTYLFURT-CQSZACIVSA-N 385.851 4.206 0 40 GIAB CCN(c1ccc(-c2csc(COc3ccccc3)n2)cc1)S(C)(=O)=O 8042370 KEIHKWIRESFNML-UHFFFAOYSA-N 388.514 4.175 0 40 GIAB CN(Cc1cccs1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8130184 SFKPHGAOXRSBDQ-FQEVSTJZSA-N 377.465 4.475 0 40 GIAB Cn1ccnc1SCCNc1ncnc2scc(-c3ccc(F)cc3)c12 8215782 KGBIBSNOSIIEQF-UHFFFAOYSA-N 385.493 4.435 0 40 GIAB CC(C)c1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(C(C)C)c1O 8477516 WYFOTIZKFWADAC-WOJGMQOQSA-N 384.476 4.043 0 40 GIAB COc1ccc2nc(SCC(=O)N(C)Cc3c(F)cccc3Cl)[nH]c2c1 8759877 OLXNXGLKWKOOAZ-UHFFFAOYSA-N 393.871 4.115 0 40 GIAB CCN1CCN(c2ccc(NC(=O)Cc3c(Cl)cccc3Cl)cc2)CC1 9220470 DUPZFYDIEYMANM-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCc4sccc4[C@H]3c3ccccc3)nc12 9586273 IVKOUENHBYLTBR-JOCHJYFZSA-N 387.508 4.441 0 40 GIAB C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1 9607952 YXTBFHVPPPBTKK-AWEZNQCLSA-N 397.862 4.178 0 40 GIAB CSc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 9627718 RUDKUSVAUWEDDB-UHFFFAOYSA-N 383.498 4.299 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)Cc2ccccc2F)C1 12238610 FCWBAQZKTILFMS-LJQANCHMSA-N 390.462 4.050 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1oc2ccccc2c1C)c1nccn1C 12578055 ZHAHZZCVVHQVDD-LJQANCHMSA-N 375.428 4.003 0 40 GIAB COc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc(Cl)c1OC 12578791 KZDLZBZEOIDOHM-INIZCTEOSA-N 385.851 4.211 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl 12586826 BQYPIJZAVKQBTF-PHIMTYICSA-N 388.689 4.049 0 40 GIAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)NC1CCCCCC1 12774258 ZPLQRCBVPLWZSC-UHFFFAOYSA-N 399.560 4.142 0 40 GIAB CSc1cccc(N2C[C@H](C(=O)N(C)c3nc4ccccc4s3)CC2=O)c1 12821116 VEUMSFGLFQWISI-CYBMUJFWSA-N 397.525 4.034 0 40 GIAB CCN1CCc2nc3ccccc3c(C(=O)N[C@@H](C)c3ccc(F)cc3)c2C1 12848633 JUGNQQWKKRPAFN-HNNXBMFYSA-N 377.463 4.243 0 40 GIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1coc2ccc3ccccc3c12 12923872 UJEZHQYUAZMTQL-UHFFFAOYSA-N 397.434 4.024 0 40 GIAB O=C(CCCc1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccccc1 13590476 IVFBJRIHPSGCRZ-LJQANCHMSA-N 376.378 4.005 0 40 GIAB COc1ccccc1N1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1 13610638 XHKPNVBTQFVKSW-UHFFFAOYSA-N 395.450 4.233 0 40 GIAB COc1ccc(/C=C(/C(=O)NCCCN2CCC(C)CC2)c2ccccc2)cc1 13673780 OMZYXWYRHGCDTI-LYBHJNIJSA-N 392.543 4.474 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 13679178 OZKBWUVMUZACBK-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB COC(=O)c1cc(NC(=S)Nc2ccc(C)c(Cl)c2)cc(C(=O)OC)c1 13798313 PZZHRDDDOFZEGT-UHFFFAOYSA-N 392.864 4.031 0 40 GIAB O=C(CCc1nc(-c2ccccn2)no1)Nc1cc(C(F)(F)F)ccc1Cl 13845333 WTHZQMNDRWXAPZ-UHFFFAOYSA-N 396.756 4.375 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCC1CCCCC1 14068986 XKAMSTTZRGGRAJ-OAHLLOKOSA-N 384.549 4.322 0 40 GIAB Cc1cc2oc(=O)cc(CN(C)CCOc3ccc(F)cc3)c2cc1Cl 15101484 QADFRRMTRRDVJT-UHFFFAOYSA-N 375.827 4.405 0 40 GIAB Fc1ccc(NC(=S)N2CCC[C@H]2c2nnc3ccccn23)cc1Cl 15154207 YWKCIGLLJBXQQH-AWEZNQCLSA-N 375.860 4.056 0 40 GIAB CC(C)Cc1nnc(NC(=O)Cc2csc(-c3ccc(F)cc3)n2)s1 15356031 HKXDFHKEBXSDTM-UHFFFAOYSA-N 376.482 4.180 0 40 GIAB CC(C)(C)c1ccc(OCc2ccc(-c3nc4c5cn[nH]c5ncn4n3)o2)cc1 18210839 ZMVZQDYVCMPCGR-UHFFFAOYSA-N 388.431 4.137 0 40 GIAB Cc1cccc(O[C@H](C)c2nnc(NC(=O)CC[C@@H]3CCCO3)s2)c1C 19235683 VSJUAUVEJKLKRA-CABCVRRESA-N 375.494 4.193 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2Cc1cccc(C)n1 19236302 VHTRRBDEZNFZGO-WXFUMESZSA-N 377.532 4.149 0 40 GIAB Clc1ccc(CN2CC[C@H](c3nc(-c4cccnc4)no3)C2)cc1Cl 19340969 CTWCILJRZNUKLQ-AWEZNQCLSA-N 375.259 4.428 0 40 GIAB Cc1cccc(CN(Cc2ccccc2)C(=O)c2cn(C)c(=O)c3ccccc23)n1 19663646 YKJFUDRMGDNFIZ-UHFFFAOYSA-N 397.478 4.085 0 40 GIAB O[C@H](COc1ccc(C2CCCCC2)cc1)CN1CCN(c2ccccc2)CC1 19901459 OIWOLRDIJKZZJP-DEOSSOPVSA-N 394.559 4.296 0 40 GIAB CC[C@@H](Nc1ccc2nc(N3CCCC3)sc2c1)C(=O)Nc1cc(C)on1 22793307 CNYMEYXAYDMIRM-CQSZACIVSA-N 385.493 4.022 0 40 GIAB Cc1nc(COc2ccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)cc2)no1 23507398 VERDHJNQHXONGO-GFCCVEGCSA-N 387.386 4.068 0 40 GIAB CCCc1cc(=O)oc2cc(OCc3noc(-c4ccc(OC)cc4)n3)ccc12 24045331 JZNYVBTYLHEEQD-UHFFFAOYSA-N 392.411 4.383 0 40 GIAB CNc1nc(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccccc12 24599176 BBDBKGMFPNGAKY-ZIAGYGMSSA-N 378.501 4.130 0 40 GIAB COc1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 25067343 LYPYHMKYBPGOCU-UHFFFAOYSA-N 376.460 4.323 0 40 GIAB O=C(Nc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1)NC1CC1 25303514 BUACMSCRZLORPI-UHFFFAOYSA-N 395.484 4.468 0 40 GIAB Cc1cc(OCn2ccc(C(=O)N3c4ccccc4C[C@@H]3C)n2)ccc1Cl 27972767 BVZAFBLMLIJDEP-HNNXBMFYSA-N 381.863 4.473 0 40 GIAB COc1ccc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)cc1OC 28229279 SASWJVQNFAZHPK-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB COc1ccc([C@H]2C[C@@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 31430375 CBYNWEMJTGYPFZ-JPYJTQIMSA-N 397.471 4.159 0 40 GIAB Cc1ccc(CNC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)o1 32578974 UHUKELFUXOOKEP-UHFFFAOYSA-N 389.411 4.000 0 40 GIAB CCn1nnc2cc(C(=O)N(Cc3cccs3)c3ccc(OC)cc3)ccc21 32678591 ZWVOVAUTAZZBLF-UHFFFAOYSA-N 392.484 4.368 0 40 GIAB O=C1CC[C@@]2(C(=O)OCc3c(F)cccc3Cl)Sc3ccccc3N12 32738661 WPKGWWFYDMRICO-SFHVURJKSA-N 377.824 4.151 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Br)c1ccc(Cl)o1 32842178 KIIQDOKZYGFDIO-UHFFFAOYSA-N 380.629 4.193 0 40 GIAB Cc1ccccc1-c1nc(-c2cccc(OCC(=O)NCc3ccccc3)c2)no1 33327286 IYPHLPPPPQJXEI-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB CC(=O)Nc1sc(NC(=O)COc2ccc(C)cc2)nc1-c1ccc(C)cc1 35671506 CEXHZFMIAYJEBW-UHFFFAOYSA-N 395.484 4.403 0 40 GIAB CCN1CCN(c2ccc(NC(=O)[C@H](C)SCc3ccccc3)c(C)c2)CC1 40141065 UVHMXUISBAXKMJ-IBGZPJMESA-N 397.588 4.397 0 40 GIAB Cc1ccc(-n2cccc2CN(CCCn2ccnc2)Cc2ccc(C)o2)nc1 43277778 OJMWRDFDLLQNHE-UHFFFAOYSA-N 389.503 4.371 0 40 GIAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1cccc[n+]1[O-] 45082936 LHMNEKXRRZQLGQ-UHFFFAOYSA-N 385.495 4.486 0 40 GIAB COCc1ccccc1C(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1 48369172 CZKBWHHCBDCAFC-UHFFFAOYSA-N 388.467 4.324 0 40 GIAB Cc1noc(C2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)n1 54664289 URLWEEXCEAIEHC-UHFFFAOYSA-N 388.427 4.206 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 57316217 JIEMRSVQRYVYNF-UHFFFAOYSA-N 397.312 4.433 0 40 GIAB O=C(OCc1sc2ccccc2c1Cl)c1cccc(N2CCNC2=O)c1 58833010 HDMDXQBGWBCTCL-UHFFFAOYSA-N 386.860 4.441 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccccc4)ccn3n2)cc1Cl 64774978 CQQALSGYLOITNM-UHFFFAOYSA-N 379.847 4.263 0 40 GIAB CC(=O)Nc1c(C)ccc(NC(=O)/C=C/c2c(C)nc3sc(C)cn23)c1C 65807400 LGZDKBYKYVUUIK-CMDGGOBGSA-N 382.489 4.240 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@@H]2c1ccc(OC)c2ccccc12 71279508 TUZTVINONYFDFF-QGZVFWFLSA-N 393.443 4.040 0 40 GIAB Fc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3c[nH]c4ccccc34)n2)c1 72322083 RNNIFAJREYMBPM-NRFANRHFSA-N 376.435 4.271 0 40 GIAB biogenic,in-vitro CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2C(F)(F)F)cc1 72333804 YEJAHAMLPGLDOO-UHFFFAOYSA-N 393.405 4.476 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)C)CC1 72345050 GVRABTXUZRQQLF-UHFFFAOYSA-N 398.572 4.359 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@@H](c2cccc(-c3ccc(CO)cc3)n2)C1 72348995 JOCPBEQZMBMOHI-JOCHJYFZSA-N 386.495 4.190 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)s1 72402841 UPYXQLOMDXARPA-UHFFFAOYSA-N 375.885 4.043 0 40 GIAB O=C(O)[C@@H]1CC(F)(F)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 79025585 KCCWEROYFWUHQL-SFHVURJKSA-N 387.382 4.120 0 40 GIAB Cn1c(C(=O)NCc2ccc(Oc3ccc(F)cc3)nc2)cc2ccccc21 89749588 PXTOFCTUHFFJRL-UHFFFAOYSA-N 375.403 4.435 0 40 GIAB O=C(CSCC(=O)c1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1 89781026 HMLFQIIIQBNTJX-UHFFFAOYSA-N 387.844 4.001 0 40 GIAB Cc1ccoc1C(=O)N(C)c1cccc2c1CCCN2C(=O)c1occc1C 95446988 FDFOHDTYZLEXGF-UHFFFAOYSA-N 378.428 4.359 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)cc1O)N(Cc1ccccc1)Cc1ccco1 95964807 IYXOZBIVXPFUAQ-UHFFFAOYSA-N 391.402 4.153 0 40 GIAB CN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1ccsc1)CC2 96036961 OKCXBVJYVHKTKB-UHFFFAOYSA-N 396.535 4.187 0 40 GIAB O=C(C[C@@H]1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21)NC1CC1 96053001 PLLZLMCCHXUWKJ-QGZVFWFLSA-N 394.540 4.078 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)NC1CCC1 96053380 WOGJFNDNPKHRBK-IBGZPJMESA-N 394.515 4.239 0 40 GIAB O=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc(OC(F)(F)F)cc1 96097270 CELHQIMCHPJAHA-HNNXBMFYSA-N 379.334 4.185 0 40 GIAB CO[C@H]1CCN(c2ccc(NC(=O)CCc3ccc(Cl)c(F)c3)cc2)C1 96122258 SGVWLHBZKXEUEU-KRWDZBQOSA-N 376.859 4.276 0 40 GIAB Cc1cccc(C)c1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21 96900661 GZXAPEZOECZDCC-SFQUDFHCSA-N 375.453 4.400 0 40 GIAB C[C@@H](C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 98211764 NMWQCNCRNUHUNE-MRXNPFEDSA-N 394.906 4.182 0 40 GIAB C[C@H](NC(=O)CSC1=Nc2ccccc2[C@H]2CC=NN12)[C@H]1C[C@H]2CC[C@H]1C2 103980979 HHNUUFXFDNECCZ-IMYGGXQCSA-N 382.533 4.094 0 40 GIAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1OC 222573327 CRWYQJVFDJPHPJ-GOPGUHFVSA-N 389.908 4.342 0 40 GIAB Cc1nc(-c2cccnc2)sc1C(=O)Nc1cc(-c2cccc(F)c2)[nH]n1 223109520 NIBWYNDISXPXHB-UHFFFAOYSA-N 379.420 4.295 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223407850 OXLFNQFDFIQROG-NRFANRHFSA-N 398.522 4.480 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223706845 KIZVARQNBDRTEY-XMSQKQJNSA-N 398.522 4.480 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1 224404943 SQZGCIMKJVFDJC-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1cc(C(=O)N2CCC3(CC2)OCC[C@H]3CCOCC2CC2)sc1C 252017250 WGAVOFQGAKMMFD-GOSISDBHSA-N 377.550 4.193 0 40 GIAB CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4F)OCC[C@@]31C2 257202567 AMJXEBCMUNJTDB-BFDYTVALSA-N 375.484 4.243 0 40 GIAB Cc1ccnc(Nc2cccc([C@@H]3CN(C(=O)C4CCCCC4)CCO3)n2)c1 257288412 PUBUPXAVHXHINJ-IBGZPJMESA-N 380.492 4.009 0 40 GIAB CC(C)n1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c3ccccn23)c1 306126830 FGKMEKYFIJOIII-UHFFFAOYSA-N 376.435 4.453 0 40 GIAB Cc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@H]2[C@@H](O)C(F)(F)F)c(Cl)c1 408562790 CFVGYSKRUDBMNY-VBNZEHGJSA-N 388.817 4.332 0 40 GIAB COc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccc(F)cc1 408616509 ZIGQMCKIAFQEGN-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2Cl)CC1 408629002 HIKMKAGTEUHJTI-UHFFFAOYSA-N 379.891 4.497 0 40 GIAB CCc1ccccc1NC(=O)CN(C)Cc1ncc(Cl)cc1Br 529520103 LECRFZGNCKATKX-UHFFFAOYSA-N 396.716 4.130 0 40 GIAB Cc1nc2ccccc2n1[C@H]1CCN(C(=O)c2ccc(OC3CCCC3)nc2)C1 575618924 XJWFYOWYWPNJEP-SFHVURJKSA-N 390.487 4.148 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@H]1c1nc(Cc2ccccc2F)no1 585084021 WFWVPSCBTXVVME-SFHVURJKSA-N 395.434 4.176 0 40 GIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@H](Oc2nccs2)C1 585320491 FJQXWWYSQZBOSB-INIZCTEOSA-N 391.452 4.245 0 40 GIAB CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C 590664598 INFUGRUPAATIOY-UHFFFAOYSA-N 381.480 4.173 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2CC[C@@H](C(=O)O)[C@@H](C)C2)cc1 630557206 IJYJIKJXXJROCQ-WMLDXEAASA-N 384.432 4.062 0 40 GIAB Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CCCCN3Cc3ccccn3)n2)n1 643912159 UHQLCUPDXCAGTI-IBGZPJMESA-N 389.507 4.058 0 40 GIAB COc1ccc2c(c1)CN(C(=O)NCc1cn(-c3ccccc3)nc1C(C)C)C2 654489310 LUZFAWOSUXGLOW-UHFFFAOYSA-N 390.487 4.230 0 40 GIAB O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)N1C[C@H]2CC[C@H]1[C@H](CO)C2 663853168 BFTIMARIVVZFIS-VHHKXPHXSA-N 398.934 4.426 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)s1)c1ccccc1C(F)(F)F 1775967797 DSCVSVJZCYLGQJ-CYBMUJFWSA-N 381.375 4.490 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)c(Br)cc1C2=O 1857794892 RNEDXZBQOCHKFD-UHFFFAOYSA-N 398.272 4.344 0 40 GIAB CCOc1ccc(OCC)c(NCC(=O)Nc2ccc(OC(F)F)cc2)c1 28664114 UAAJIXMZRUCQEQ-UHFFFAOYSA-N 380.391 4.136 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccc(C)c1 2454229 GYMAHLJKWLJYBK-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CSc1ccc(CN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 7247456 UNWAWIBNPRFKGU-UHFFFAOYSA-N 375.437 4.248 0 40 GIAB O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCSCC1 780591 DRNNYGIIYBQJNP-UHFFFAOYSA-N 391.452 4.339 0 40 GIAB CCC(=O)N1CCc2cc(-c3nc(NC(=O)c4cccnc4)sc3C)ccc21 1366664 KEJQFOHYXGISNI-UHFFFAOYSA-N 392.484 4.065 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccccc2)s1 3278856 HDZGMBDBWNSREC-UHFFFAOYSA-N 384.530 4.307 0 40 GIAB CC(=O)N([C@@H](c1ccccc1)c1ccc2c(c1)OCO2)[C@@H]1CCOC(C)(C)C1 32123880 NVSXDYDTDUZRTM-KNQAVFIVSA-N 381.472 4.311 0 40 GIAB biogenic FC(F)(F)c1cnc(N2CCN(Cc3ccc(Cl)nc3)CC2)c(Cl)c1 4489481 ONAOXHJOUWHTAQ-UHFFFAOYSA-N 391.224 4.124 0 40 GIAB O=C1CC2(CCN(C(=O)c3ccccc3C(F)(F)F)CC2)Oc2ccccc21 4505566 FESXLDBOKZALCA-UHFFFAOYSA-N 389.373 4.346 0 40 GIAB CCc1nc(NCCNC(=O)c2ccccc2C)c2c3c(sc2n1)CCCC3 4848588 LWPVNUCOETZIKY-UHFFFAOYSA-N 394.544 4.283 0 40 GIAB COc1ccc(NC(=O)N2CCCN(c3nc4ccccc4s3)CC2)cc1 4970528 RTWHUVIQPZWUQS-UHFFFAOYSA-N 382.489 4.049 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(Cl)cc3)CCOCC2)cc1OC 4998490 XZMAOAHOCPQCLM-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB C[C@@H](NC(=O)NCc1ccc(-n2ccnc2)nc1)c1ccc(Cl)cc1Cl 29328605 DURZCJDIMXSDAS-GFCCVEGCSA-N 390.274 4.135 0 40 GIAB O=C(CCc1ccccc1Cl)NC[C@H]1Cc2cc(-c3cccnc3)ccc2O1 11840125 FTTZLOCTPCPPQS-HXUWFJFHSA-N 392.886 4.455 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c(C)c1 8369721 VOIHMSAXEPUBES-UHFFFAOYSA-N 377.488 4.262 0 40 GIAB C[C@@H]1c2cccn2CCN1C(=O)c1cc2c(F)cc(Br)cc2[nH]1 46356747 ZEVUBHQAZBGROS-SNVBAGLBSA-N 376.229 4.088 0 40 GIAB O=C(CSc1nnc2ccccn12)N(Cc1ccccc1)Cc1ccccc1 2621301 XRTKYIXKHXFHTH-UHFFFAOYSA-N 388.496 4.050 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCSc1ccccc1Cl)CC2 2646069 NUGWHJBALNPPGU-UHFFFAOYSA-N 391.920 4.424 0 40 GIAB O=C(C1CCN(c2ccc(-c3cccs3)nn2)CC1)N1CCc2ccccc21 9686257 XUQXXQDOPDLAKP-UHFFFAOYSA-N 390.512 4.011 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)N1CCc2ccccc2C1 9937482 QITBARXSWNELGQ-UHFFFAOYSA-N 399.454 4.177 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)OCC(=O)NC1CCCCCCC1 46541117 CEFXHWXCPHRROX-UHFFFAOYSA-N 376.478 4.097 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[C@@H](C)CC4)c(OC)c1 691682 TWOYGTCMLDLQMP-NSHDSACASA-N 397.500 4.273 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)s1 22683195 VBKXNKBFXXWBKK-SFHVURJKSA-N 383.492 4.290 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccccc2NC(=O)c2cccs2)c1 22833688 FWXTUDGJXWDSRX-UHFFFAOYSA-N 379.441 4.211 0 40 GIAB COc1cccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 7487407 LHZQFUZPBKYKBE-UHFFFAOYSA-N 391.496 4.292 0 40 GIAB O=c1[nH]c(CSc2nccn2-c2cccc(F)c2)nc2sc3c(c12)CCC3 12520411 ZRLYZNALORCGRP-UHFFFAOYSA-N 398.488 4.090 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 1287642 WLSPPFRCCSIGER-CYBMUJFWSA-N 390.443 4.064 0 40 GIAB CCOC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccc(F)cc1F 12589376 BEAOKKYSCYJVJJ-UHFFFAOYSA-N 394.381 4.246 0 40 GIAB O=C(CN1CCC(c2c[nH]c3ccccc23)CC1)Nc1ccnn1C1CCCC1 10224992 TZPWKMOLYSORDG-UHFFFAOYSA-N 391.519 4.298 0 40 GIAB Cc1nc2ccccc2nc1NCCC(=O)Nc1ccc(Br)cc1 58356095 VWRZMULUFMPBRS-UHFFFAOYSA-N 385.265 4.141 0 40 GIAB COc1ccccc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 12762879 HMSFZVQKDMRKBR-JOCHJYFZSA-N 378.497 4.343 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)NCc1ccccc1-n1ccnc1C 58433599 RQVBEEKFWOXNGU-UHFFFAOYSA-N 378.457 4.136 0 40 GIAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1ccccc1O 48253638 NRVAAPIRGYIRCT-UHFFFAOYSA-N 393.490 4.239 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccc(F)cc2)OC1=O 2302794 SQJVIQDIOJRINA-BOPFTXTBSA-N 381.794 4.318 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2c(s1)CCC2 15961624 CADUIEJWPSBOEK-UHFFFAOYSA-N 396.434 4.345 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccc(Cl)cc1 12863587 RXFSBJIDHRZSRD-INIZCTEOSA-N 383.879 4.226 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2cccc(Cl)c2)cc1 12800008 NGCOMVNRQJTJRD-CYBMUJFWSA-N 386.908 4.073 0 40 GIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2c(c1)CCCC2 12980978 OIFSCUQZBPAQSH-UHFFFAOYSA-N 388.261 4.351 0 40 GIAB COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13122672 MLTNSRPISPULAW-CPNJWEJPSA-N 393.830 4.237 0 40 GIAB O=C(O)C[C@@H](NCc1ccco1)C(=O)OC1CCCCCCCCCCC1 5025085 MZIKXQDTTMHXNO-LJQANCHMSA-N 379.497 4.429 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1 6253095 ZWIIGYAGLVOCAA-UHFFFAOYSA-N 378.516 4.232 0 40 GIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccc(Cl)cc2)on1 14317550 HRMVEOIQHDPYNI-UHFFFAOYSA-N 395.846 4.052 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1C(=O)c1ccc(Cl)cc1 29236736 NAURFPVJQAIKQX-UHFFFAOYSA-N 393.826 4.230 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@@H]1c1ccc(Cl)cc1 4816958 IUMJTQFQVNDWHB-QZTJIDSGSA-N 396.878 4.418 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(Cl)cc1 6841005 HKUKSYXRSOXOQR-UHFFFAOYSA-N 384.785 4.248 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCCCC1 408562285 OPCTVLYARSWZBW-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cnn(Cc2ccccc2)c1 8347942 MFGZGGHKWPKNBE-HNNXBMFYSA-N 376.485 4.374 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 15544482 ZCIQADIWSGNEQA-CHWSQXEVSA-N 389.293 4.069 0 40 GIAB COc1ccc([C@@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1OC 8691613 KSBVQEPZDQFNNV-LEJIWSMMSA-N 384.545 4.323 0 40 GIAB CCn1cc(C(=O)Nc2cccc(Br)c2)c(=O)c2cc(C)ccc21 408712990 FIKQJVYCFLUIRQ-UHFFFAOYSA-N 385.261 4.345 0 40 GIAB COc1cccc([C@H]2CCCN2Cc2nc(-c3ccc(C)c(OC)c3)no2)c1 84188041 MYUYKJDGYXWDGP-LJQANCHMSA-N 379.460 4.399 0 40 GIAB Cc1ccccc1-n1cnnc1S[C@H](C(=O)N1CCCC1)c1ccccc1 9512915 XXPOXLXXXRPUSN-IBGZPJMESA-N 378.501 4.032 0 40 GIAB O[C@@H](CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1C(F)(F)F 84501595 PDSZLINTMWCZLB-MSOLQXFVSA-N 393.405 4.347 0 40 GIAB C[C@H]1CN(C[C@@H]2CCCN2CCCSc2ccccc2Cl)C[C@@H](C)O1 84706152 CUWCYLZBUJHGLP-KSZLIROESA-N 383.001 4.396 0 40 GIAB CC(C)(C)C[C@H](NC(=O)N1CCC[C@H]1C(=O)NC1CC1)c1ccc(Cl)cc1 549840544 NCNXPAGPDONHFG-ROUUACIJSA-N 391.943 4.270 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)CSc2ccc(OC)c(OC)c2)cc1 38753349 DHMJJBFDZUIKJV-AWEZNQCLSA-N 375.490 4.072 0 40 GIAB CC(C)(C)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 33694327 GCXQIXIEBINTCY-UHFFFAOYSA-N 382.323 4.225 0 40 GIAB O=C(CCc1cccc(Cl)c1Cl)NCc1ccccc1Cn1cccn1 32924243 VMKNPDNTKLMEBN-UHFFFAOYSA-N 388.298 4.487 0 40 GIAB O=C(O)c1sc2c(c1-c1ccccc1)N=C(O)C[C@@]21C(=O)Nc2ccccc21 32072666 ZBZPDQPAXPQNHB-NRFANRHFSA-N 390.420 4.343 0 40 GIAB Clc1cccc(N2CCN(c3nccn4nc(-c5ccccc5)cc34)CC2)c1 33266308 FAFZRTTVRUVJGY-UHFFFAOYSA-N 389.890 4.376 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225038116 PVFCBHARKZKSCI-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc2[nH]c(Cl)nc2c1 225982457 LOSGSMLYBYTBNS-UHFFFAOYSA-N 378.863 4.397 0 40 GIAB COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1ccc(-c2ccsc2)cc1 238912860 SIEZDNBUOZVIKM-HSZRJFAPSA-N 393.508 4.378 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2)n2ncnc2N1 40484518 GRUHMHGMIICCSS-GOSISDBHSA-N 379.851 4.168 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(F)cc1 223189795 CTJYHKPMNDJIAF-MOSHPQCFSA-N 394.471 4.283 0 40 GIAB Cc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1N1CCCC1=O 225870207 LCTHODOZBKOANY-UHFFFAOYSA-N 383.517 4.471 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223059045 PRWOEQJAOUSNDC-IBGZPJMESA-N 389.517 4.012 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 223975757 MQIUVCLWDVPTBH-OAHLLOKOSA-N 395.908 4.238 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c1 223488525 PUUWKCXYTDHJIO-SRHFCSSBSA-N 380.513 4.132 0 40 GIAB O=C(NCCc1ccccn1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154742 CKMRMHHIQKNKDD-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB COc1ccc(Cn2c(N)c(C(=O)N[C@@H](C)c3ccccc3)sc2=S)cc1 94992831 SQUVIKWBIAMODZ-ZDUSSCGKSA-N 399.541 4.409 0 40 GIAB O=C(Nc1ccccc1F)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607596 OHUOJXPRKLKCMK-UHFFFAOYSA-N 383.345 4.315 0 40 GIAB O=C(CSc1nc(O)cc(C(F)(F)F)n1)Nc1cc(Cl)cc(Cl)c1 96306368 BVMXOCDPVJPCGI-UHFFFAOYSA-N 398.193 4.239 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253618130 RUDATBOHQWOJDD-VUHLFUJNSA-N 392.580 4.478 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@@H]2CCCN2C(=O)c2ccc(F)cc2)n1 257289439 PYPCVASEIPUFSK-IBGZPJMESA-N 380.423 4.173 0 40 GIAB CC(=O)Nc1sc(NC(=O)c2c(C3CCC3)cnn2C)nc1-c1ccccc1 613622145 JLQDXBJESYNRKP-UHFFFAOYSA-N 395.488 4.022 0 40 GIAB O=C(c1coc(-c2cccnc2)n1)N1CCC[C@]1(c1ccccc1)C(F)(F)F 622848226 PGKZNMJEPAFPOM-IBGZPJMESA-N 387.361 4.430 0 40 GIAB Cc1noc(C(F)F)c1C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCOC1 622919353 XAZLHNXIAIVEDR-GOSISDBHSA-N 384.810 4.096 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCO[C@@H](C(F)(F)F)[C@H]1C 626556549 BRVZCNPVVRPARC-RDTXWAMCSA-N 393.409 4.164 0 40 GIAB CCC(CC)[C@H](NC(=O)N1C[C@@H](C)O[C@@H](c2nnc(C)o2)C1)c1cccs1 663766344 AMLPARHTYLPGNI-VMGRFDJRSA-N 392.525 4.088 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccnc(-c2ccncc2)c1 390827141 FBWUTBPSNREBSC-UHFFFAOYSA-N 388.254 4.146 0 40 GIAB COc1ccccc1OCCNC(=O)c1c(-c2ccccc2Cl)noc1C 12923111 YUPCKWVDPPOLQU-UHFFFAOYSA-N 386.835 4.121 0 40 GIAB O=C(CNCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCCC2)cc1 15935443 HSCQWVTZPVPACM-UHFFFAOYSA-N 399.922 4.085 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)[C@@H]1CC12CCC2 19017439 BAASDGQDPSTOQO-KJJMTIBFSA-N 398.522 4.101 0 40 GIAB C[C@H](CC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1)n1ccnc1 19455118 CDHIAGYAFZYRON-SJLPKXTDSA-N 398.551 4.379 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O 19678562 JVGSZNLNUBBXEE-UHFFFAOYSA-N 375.428 4.079 0 40 GIAB Cc1ccccc1-c1cc(CC2(C(=O)NCc3cccs3)CCOCC2)on1 12365634 RYYKXHICLAIMDQ-UHFFFAOYSA-N 396.512 4.367 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@H]3CC=CCC3)CC1)N2 19128517 IVMAZNGNPVUOBA-YESZJQIVSA-N 396.457 4.074 0 40 GIAB CC(C)(C)OC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1 5254340 BJOBXMMIPQESNG-UHFFFAOYSA-N 380.516 4.147 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)Cn2cnc3sccc3c2=O)cc1 25679951 QLKIMKLVKAUDMB-UHFFFAOYSA-N 391.452 4.197 0 40 GIAB COc1ccccc1Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(F)ccc21 4937149 CLJNQLVDYNYSJB-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12 7596777 IYCODWXGLITROJ-LJQANCHMSA-N 383.879 4.011 0 40 GIAB Cc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c1 9708936 FNNMTAWYMIRFBR-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB COc1cc(Nc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc(C)n1 11613269 XUSVFZPBFMYTHY-UHFFFAOYSA-N 393.447 4.498 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](O)c1ccc(-c2cccs2)s1 606440627 HZGDWQAWCRDSLF-CQSZACIVSA-N 393.917 4.359 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1 625017 ZZXLBDXDFRJWRC-UHFFFAOYSA-N 399.907 4.147 0 40 GIAB COc1ccc(OCc2nnc(SCc3ccc(Cl)cc3)n2C)cc1 873147 PJUQBTGWBYUWNU-UHFFFAOYSA-N 375.881 4.348 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 885967 IJTCZZRCROSAFD-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(C)n1Cc1ccccc1 899817 HHEVPOUEXDLSNO-MRXNPFEDSA-N 380.517 4.371 0 40 GIAB Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1042266 QSCNYGSDOCABMA-UHFFFAOYSA-N 384.301 4.107 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1 1332615 MBVKDIRMACPSFQ-UHFFFAOYSA-N 377.469 4.441 0 40 GIAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)OC2CCCCC2)cc1 1703578 SYQLXNFEZDGZBU-UHFFFAOYSA-N 382.526 4.379 0 40 GIAB CCCNC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2195339 XFKLIKBZLPTOPM-UHFFFAOYSA-N 393.878 4.008 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 2214517 UEAQFRAZBYZADG-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccc(Cl)cc2)cc1 2390896 YCGHSTQQVRZYPU-UHFFFAOYSA-N 377.849 4.337 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 2446893 FXYGHTHVOAZJHU-UHFFFAOYSA-N 380.517 4.203 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1ccco1 2478325 MDXQUIRHDKUASD-UHFFFAOYSA-N 380.425 4.380 0 40 GIAB CN1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 2637474 AUXVLOXZUCPOJY-UHFFFAOYSA-N 387.512 4.172 0 40 GIAB C[C@@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1C)c1ccccc1 4148126 ZIVSRJXOYCWDLP-CYBMUJFWSA-N 382.514 4.093 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCC(=O)NCc1cccc(Br)c1 4575937 POKOONLMFVTULE-OAHLLOKOSA-N 397.357 4.178 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 4778410 MFAOOHVXJBIEDI-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc3c(c2)OCO3)on1 4880986 ZDZDRARWKLLUCU-UHFFFAOYSA-N 392.289 4.221 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@H]32)O1 4946288 WNFQIRIRYYIJSG-YBYOCDOASA-N 378.509 4.229 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(Cc3ccccc3)cc2)nc1C 5193385 GDPUYBPZPDCYBW-UHFFFAOYSA-N 380.469 4.471 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)c(OC)c1 5256019 LNNNPIVZGHSARF-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB Cc1ccc(-c2n[nH]c(SCC(=O)N[C@H](C)CCc3ccccc3)n2)cc1 5868352 IFFUTQZOCYTGKG-MRXNPFEDSA-N 380.517 4.010 0 40 GIAB CCc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12 6510492 PVLXZNRWFWUASS-UHFFFAOYSA-N 398.358 4.142 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C)n1Cc1ccccc1 6531783 YJRODNQGPXQTSN-UHFFFAOYSA-N 376.485 4.400 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc(C2CC2)nc2ccccc12 6549481 MZFYLMIHFPZMPG-UHFFFAOYSA-N 392.455 4.068 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)N[C@H](C)CCc1ccccc1 6561062 FGLOGGBWPVCYHL-QGZVFWFLSA-N 384.545 4.054 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1 6607879 UJWTZSZWYGLITO-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB O=c1c2ccccc2n2c(-c3c[nH]c4ccccc34)nnc2n1Cc1ccccc1 6781147 WZFHNIZUAAXHRG-UHFFFAOYSA-N 391.434 4.241 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)c1 7036817 VVUCILLSIPSRBU-CYBMUJFWSA-N 393.468 4.019 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCc1ccc(Cl)cc1Cl 7136717 WDLOPBMWOPCKLD-OAHLLOKOSA-N 385.316 4.126 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)o3)c2C)no1 7196061 LRMQVXCXGKSXHL-UHFFFAOYSA-N 398.444 4.317 0 40 GIAB O=C(CN1CCCc2ccccc21)N1N=C(c2ccco2)C[C@@H]1c1ccco1 7983061 ATTMPBVDIKLNGB-LJQANCHMSA-N 375.428 4.003 0 40 GIAB COCCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nc2ccccc21 8136016 ZXAYMYPTOJPKSF-OAHLLOKOSA-N 375.538 4.002 0 40 GIAB O=C(NCCc1cccs1)c1cn(Cc2ccccc2)nc1-c1cccnc1 8341656 SIUZBNIOKRQLEP-UHFFFAOYSA-N 388.496 4.027 0 40 GIAB COc1cc(CN(C(=O)c2cccc(C)c2)c2ccccn2)cc(OC)c1OC 8586654 BQJVGOYOBWQMAZ-UHFFFAOYSA-N 392.455 4.263 0 40 GIAB Nn1c(SCCOc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 8659237 LUBNGUDMKZXQBU-UHFFFAOYSA-N 381.288 4.137 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)CC(C)C)c1 9123870 SNTHXHJKGXYRRG-UHFFFAOYSA-N 378.472 4.144 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1OCC 10543966 BNBAKBOLMNUVJD-ZDUSSCGKSA-N 383.897 4.177 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1 11856815 BPOSLNXESCRKOO-MRXNPFEDSA-N 395.430 4.109 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 12569172 NPBVFJCNJHMCIX-SKCUWOTOSA-N 393.508 4.342 0 40 GIAB Cc1cc(NC(=O)[C@@H](SCc2ccc(C(=O)O)cc2)c2ccccc2)no1 12775105 BCILUIZUZQUQQG-SFHVURJKSA-N 382.441 4.294 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)cc2)n1 12942450 REVJEVKSLUKCDK-FQEVSTJZSA-N 395.528 4.372 0 40 GIAB O=C(CCSc1ccccc1Cl)OCCCn1c(=O)[nH]c2ccccc21 12979095 OCQYSRBSEUSMBF-UHFFFAOYSA-N 390.892 4.099 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1Cl 12996391 WNLYFAHJADFEQW-UHFFFAOYSA-N 387.892 4.006 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCOc3nc4c(C)ccc(C)c4cc3C2)c1 13563776 ZFGQODWZMGFCFS-UHFFFAOYSA-N 389.499 4.302 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O 13713587 NZXCXDJWILPYAT-LJQANCHMSA-N 388.533 4.049 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1C 15353971 WWBUYAZHKAYDRX-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC(=O)c1cccc(-n2c3c(c(SCc4ccccc4)nc2=O)CCC3)c1 15840521 OFLBTKOQFQDKTN-UHFFFAOYSA-N 376.481 4.216 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nnc(-c3cccs3)o2)cc1 19211509 XHHCSAYOPIHQOM-HNNXBMFYSA-N 389.502 4.022 0 40 GIAB Cc1cccc2c(C[C@H](C)NC(=O)CCc3nc(-c4cccs4)no3)c[nH]c12 19236607 AMWDAZRINNCWIJ-AWEZNQCLSA-N 394.500 4.268 0 40 GIAB CCC(CC)C(=O)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19500267 NLMPQITVSPSSLR-UHFFFAOYSA-N 380.467 4.304 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)CC4CCCC4)CC3)cc2N1 19574994 RKPYZBQLSSGUEF-CXAGYDPISA-N 398.473 4.477 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N(Cc1ccccn1)C[C@@H]1CCCO1 19666101 TVGSWNPWZURNBS-IBGZPJMESA-N 395.890 4.413 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)c1 19928136 PNWSQURBSNZCPT-UHFFFAOYSA-N 386.864 4.059 0 40 GIAB CCCC[C@@](O)(c1ccc(OC)cc1)[C@H](CN1CCOCC1)c1ccccc1 20440766 RZLQUASGHIXFJM-DNQXCXABSA-N 383.532 4.189 0 40 GIAB COc1ccc([C@H](CC(=O)N2CC[C@H](C)Sc3ccccc32)NC(C)=O)cc1 21491077 SKPPPFQVAUAYPH-KXBFYZLASA-N 398.528 4.180 0 40 GIAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 22095701 XSNRYFVPZOOPPQ-INIZCTEOSA-N 382.895 4.269 0 40 GIAB CCOc1ccc(N2C[C@@](O)(c3ccc(OCC)cc3)[N+]3=C2CCCCC3)cc1 22408687 HZLYGYQPUIDJRU-XMMPIXPASA-N 395.523 4.134 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(OC(F)(F)F)cc1 22864932 YYDPEAFHDYYCGV-UHFFFAOYSA-N 378.350 4.074 0 40 GIAB O=C(NCCc1nccn1Cc1ccccc1)c1cc2c(F)cccc2s1 22972401 OHTVHEPXEUHEPZ-UHFFFAOYSA-N 379.460 4.258 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c(C)c1 23370974 WLZVFGWBSUKVQY-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB Cc1cccn2cc(CSc3nnc(COc4ccccc4Cl)n3C)nc12 23595770 BDPVFYBFSRARHZ-UHFFFAOYSA-N 399.907 4.296 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl 24107244 BTWWEFGQGWNFAZ-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc2ccccc12 25806099 GBHSVOLKXXLUFJ-OPAMFIHVSA-N 388.467 4.448 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cccc(Cl)c2)N2CCCCC2)cc1 27581686 HSYYIDAVKFWAHG-NRFANRHFSA-N 386.923 4.371 0 40 GIAB CC(=O)c1c(C)cc(C)c(COC(=O)c2cccc(N3CCCC3=O)c2)c1C 28005199 UQVZIQUXPVMEIY-UHFFFAOYSA-N 379.456 4.298 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(C)C[C@H]1c1ccccc1 30030503 CJMIUHBRUDZVLE-NRFANRHFSA-N 379.891 4.326 0 40 GIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1ccc2c(c1)CCO2 30371168 AIFPNAPRIQEASW-UHFFFAOYSA-N 378.453 4.212 0 40 GIAB O=C(COC(=O)c1cc2c(ccc3ccccc32)[nH]1)Nc1cc(F)ccc1F 31405710 MZPWZIBGGSGQQY-UHFFFAOYSA-N 380.350 4.395 0 40 GIAB C[C@H](NC(=O)CSc1cc(Cl)ccc1Cl)[C@H](O)c1ccc(O)cc1 32721098 INGFDSZKLLNVEX-BTDLBPIBSA-N 386.300 4.029 0 40 GIAB O=C(OCc1cc(-c2ccccc2)on1)c1ccc(OC[C@H]2CCCO2)cc1 32745224 KINVILTUJVMASQ-HXUWFJFHSA-N 379.412 4.256 0 40 GIAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)Cc1ccc(F)cc1Cl 32804185 IKCDEONJILURBB-UHFFFAOYSA-N 388.792 4.403 0 40 GIAB NC(=O)c1cccc(NC(=O)CCN2c3ccccc3Sc3ccccc32)c1 36845546 VDGYOOKZBGJUHM-UHFFFAOYSA-N 389.480 4.417 0 40 GIAB COc1cc2cc(C(=O)Nc3ccc(Cl)cc3F)[nH]c2c(OC)c1OC 40082790 HPKQXIUUCCMQPV-UHFFFAOYSA-N 378.787 4.239 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)c3cccc(N4CCOC4=O)c3)s2)c1 40130950 WOFHFMMKAXIFFH-UHFFFAOYSA-N 393.468 4.251 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl 50028027 XRYBTGAGLPNSOK-KRWDZBQOSA-N 385.895 4.149 0 40 GIAB CC(C)[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1F)c1nc2ccccc2[nH]1 50949748 JAQHSASFEGRDGU-HXUWFJFHSA-N 385.414 4.318 0 40 GIAB CCCN(C(=O)c1n[nH]c(=O)c2ccccc12)[C@@H](C)c1cc2ccccc2o1 65419909 FDWGVJDGQDDGOP-AWEZNQCLSA-N 375.428 4.283 0 40 GIAB COc1ccc(CNC(=O)COC(c2ccccc2)c2ccccc2)cc1OC 65554761 GJYJUMSGQMJWEO-UHFFFAOYSA-N 391.467 4.126 0 40 GIAB CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C(CC[C@@H](C)CC(=O)O)=C(C)[C@H]1O 67913888 XFCLFWWTDWKJAH-YTZZEDCLSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccnc3N(C)C)cccc2c1=O 71891564 CUAPKBHGBZPVIN-UHFFFAOYSA-N 399.450 4.482 0 40 GIAB CCSc1ccccc1C(=O)NCCc1csc(-n2nc(C)cc2C)n1 90609341 XHDVCQJXRRLTGA-UHFFFAOYSA-N 386.546 4.030 0 40 GIAB NC[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 95743880 GHBGSKWVDCQDSR-IBGZPJMESA-N 384.479 4.321 0 40 GIAB O=C(CSC1CCCC1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099897 ZZGDKMQCDUKVLM-UHFFFAOYSA-N 393.603 4.196 0 40 GIAB Fc1cccc(Nc2ccc3c([C@@H]4CCCN4Cc4cccnc4)nnn3c2)c1 96156583 DAHPFGADMSGSAS-FQEVSTJZSA-N 388.450 4.344 0 40 GIAB C[C@@H](NCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Br)cc1 97981898 SGGOBHJRLFOLBX-CYBMUJFWSA-N 395.728 4.112 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2OC)cc1 100425883 IXFVKFLUZIIHDJ-SFTDATJTSA-N 394.515 4.019 0 40 GIAB CC(C)C[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 101062237 BIBIMNXLUWFCTR-OTWHNJEPSA-N 384.863 4.065 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 101974470 CEZHKGMCOSMLSG-PRJZTOTKSA-N 383.831 4.268 0 40 GIAB O=c1nc2n(nc1-c1ccc(F)cc1)[C@H](c1ccccc1F)Nc1ccccc1-2 102348614 XNIQCVWQMPSIET-HXUWFJFHSA-N 388.377 4.223 0 40 GIAB CN1CCN(Cc2ccc3oc(-c4ccccc4Br)nc3c2)CC1 216827753 RDAJGEPJTLFCCP-UHFFFAOYSA-N 386.293 4.005 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1cccc(C)c1C)CC(C)(C)O2 219310476 GQDPBTPAQZLZBN-QFBILLFUSA-N 383.488 4.498 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 219550481 CAELSZYEMUUJFG-UZLBHIALSA-N 383.488 4.498 0 40 GIAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)nc1 222591939 FYBOVJHZYROGGX-YSSFQJQWSA-N 375.501 4.165 0 40 GIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 223462675 CJQKJAONVLYPQS-NRFANRHFSA-N 398.572 4.073 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223866206 PBPWTORVMCJVPD-VQTJNVASSA-N 378.501 4.347 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 223924465 HQJDSFDFJXOWJC-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224076373 RXRRLZULZXUXGY-IBGZPJMESA-N 398.572 4.277 0 40 GIAB COc1ccc(C(=O)N2CCOCC2)cc1COc1ccccc1C(C)(C)C 224173601 MNPKWIOESUXTQK-UHFFFAOYSA-N 383.488 4.044 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C 224426899 HXZZICXFBCFMDU-UHFFFAOYSA-N 388.258 4.014 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 224525987 FHDKAOBTCOHHIH-UHFFFAOYSA-N 394.559 4.391 0 40 GIAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCc2ccccc2Cl)n1 225938224 MNFSCSFVXATCFH-UHFFFAOYSA-N 389.956 4.161 0 40 GIAB COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1ccc(F)cc1 226338182 VXXORBSFNZERQK-QPJJXVBHSA-N 375.787 4.202 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1C[C@H]1CCCO1 260910168 CENZMXQLBFTGEW-DUXKGJEZSA-N 396.560 4.150 0 40 GIAB CCN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 409068529 AYQXXXKEVFVILZ-GXDHUFHOSA-N 377.263 4.296 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 409098666 JFSWWYGLGBMVTP-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409107407 PLACRXLHCJYTPY-UVBSCNOISA-N 386.389 4.351 0 40 GIAB FC(F)(F)c1ccc(C[C@@]2(NCc3ccc4c[nH]nc4c3)CCOC2)cc1 513017943 UMSNXLSHQFANLE-IBGZPJMESA-N 375.394 4.073 0 40 GIAB COc1c(F)cc(F)cc1NC(=O)N1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21 568784757 NOGGLEQMEUDZRV-GPMSIDNRSA-N 388.414 4.010 0 40 GIAB Cc1cc(-n2nc3ccc(N)c(Br)c3n2)c(C)cc1Br 575415175 XDKNJLUMQULVJY-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1 575612980 RHKVRHOBAPSFPA-UHFFFAOYSA-N 383.517 4.446 0 40 GIAB CCN(C(=O)N1CCC(C(=O)N2CCC(C)(CC(C)C)CC2)CC1)C(C)C 585085098 FBVSEGOOKKSAKE-UHFFFAOYSA-N 379.589 4.224 0 40 GIAB NC(=O)c1csc(CN[C@H]2CCCCc3cc(Br)ccc32)c1 585093611 MUPQXJIUEVPZGZ-INIZCTEOSA-N 379.323 4.167 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2cccnc2)ccc1=O 585219901 XDSMUEYKOGNVTN-KRWDZBQOSA-N 396.450 4.172 0 40 GIAB Cc1cc(=Nc2ccccn2)[nH]c([C@H]2CCCCN2C(=O)/C=C/c2ccccc2)n1 585292994 QUAIJIRLSDUIBX-FBRRREGBSA-N 399.498 4.113 0 40 GIAB FC(F)(F)c1cccnc1OC[C@H]1CCCN(c2ccnc(C3CC3)n2)C1 1776000691 FYAWXIBSSQMJOL-ZDUSSCGKSA-N 378.398 4.063 0 40 GIAB Oc1ccc2ccc(OCCCCOc3ccc4ccc(O)nc4c3)cc2n1 1857793538 HUZZJLWJYPLYOL-UHFFFAOYSA-N 376.412 4.432 0 40 GIAB CSc1ccccc1NC(=O)N1C[C@H]2CCN(Cc3cccnc3)CC[C@H]2C1 2056223670 ZNMAKRVYBZYYKZ-KDURUIRLSA-N 396.560 4.179 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 1327146 IAKMFXRVGAHHQU-UHFFFAOYSA-N 397.544 4.429 0 40 GIAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1 2298854 JVKLVMMFQCVGIM-UHFFFAOYSA-N 393.450 4.467 0 40 GIAB CC[C@@H](Sc1nc2ccccc2c2nc(C)nn12)C(=O)Nc1ccc(F)cc1 2969396 AMUOPNWIQAYKGW-QGZVFWFLSA-N 395.463 4.234 0 40 GIAB CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 3199526 SPDIPRSAQGCGFL-LJQANCHMSA-N 377.377 4.390 0 40 GIAB CC[C@H](C(=O)NCCCCNC(=O)[C@@H](CC)c1ccccc1)c1ccccc1 4113273 MZQYFDXKTDUOPW-VXKWHMMOSA-N 380.532 4.387 0 40 GIAB Cc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2ccc(Cl)cc2)c1 4184047 AOUIWUONZRMVTP-QGZVFWFLSA-N 382.769 4.258 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1CCCCC1 4276597 UMEQOTYYBASHPM-UHFFFAOYSA-N 386.517 4.406 0 40 GIAB O=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1 4616838 AQJKEXLCLIBSFK-UHFFFAOYSA-N 384.023 4.243 0 40 GIAB CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1 4735633 AGSSYTQAQKQFKM-NRFANRHFSA-N 391.471 4.077 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1 4736203 OXBMAMFVLJAXSP-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(Br)cc3)ccc12 4747509 AHZSOPZXTLMNQO-UHFFFAOYSA-N 387.229 4.434 0 40 GIAB CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12 4986425 NJXPTNALCOHQGK-UHFFFAOYSA-N 395.890 4.450 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1 5099349 IKKNHXPWCSCTPV-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 5182079 LDJKQKHEQLYRGT-UHFFFAOYSA-N 399.875 4.252 0 40 GIAB CCCCCn1c(CCCNC(=O)COc2ccccc2)nc2ccccc21 5235732 SLKJWPVSBHELFP-UHFFFAOYSA-N 379.504 4.354 0 40 GIAB COc1ccc2[nH]c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)c2c1 5307285 CCZDHKFHVACULD-UHFFFAOYSA-N 377.488 4.064 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2c(F)cccc2Cl)NC(=O)N1 5838639 IEQSHCDRWRLWBP-SFHVURJKSA-N 387.842 4.363 0 40 GIAB CCn1c(SCC(=O)c2cc(C)n(CC)c2C)nnc1-c1ccc(OC)cc1 5850151 HARVHBBGVCTLFM-UHFFFAOYSA-N 398.532 4.387 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 6064263 ROAHVTPWGMUIRK-UHFFFAOYSA-N 388.467 4.253 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@H](C)c3ccccc3C)c(C)c2c1 7061381 WKCJIIQPJMHGRK-OAHLLOKOSA-N 381.428 4.092 0 40 GIAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1c(F)cccc1Cl 7774005 HOTPTPDESRSAFQ-PXRHCINRSA-N 393.886 4.243 0 40 GIAB Fc1ccc(OCc2nnc3sc(COc4ccccc4Cl)nn23)cc1 8393434 SRVBQXASELRAEB-UHFFFAOYSA-N 390.827 4.136 0 40 GIAB COc1ccc(-c2cn[nH]c2-c2ccc(OCCN3CCCCC3)cc2O)cc1 8742747 PEZRHTAQHUKSFI-UHFFFAOYSA-N 393.487 4.323 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9754236 IWFHHAHUINDFAV-INIZCTEOSA-N 391.298 4.162 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 9764306 FJLTXXMCQLRGIP-HXUWFJFHSA-N 393.439 4.074 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)c1nc2ccccc2c(=O)[nH]1 9810743 AFSLTZMJQZVVFD-NSHDSACASA-N 397.891 4.225 0 40 GIAB CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2 9955738 GJDBAXKVFULTOR-QFIPXVFZSA-N 393.487 4.178 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2C)cc1 10113028 IZNHCEPYRLKSCE-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3)C[C@H]21 10214288 KSPRUWHFUJMEQA-HXUWFJFHSA-N 377.488 4.051 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)c1 10262487 IZCJGSCXJHALKG-UHFFFAOYSA-N 393.462 4.071 0 40 GIAB C[C@H]1CCc2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2C1 10437173 JACZWMZDRRXRTA-KBPBESRZSA-N 386.517 4.123 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(CCC3CCCC3)n[nH]2)c1 12104540 HAKJVDIJPWUWBN-AWEZNQCLSA-N 386.521 4.249 0 40 GIAB Cc1c(C(=O)NCCc2nc(-c3ccccc3)no2)[nH]c2c(Cl)cccc12 12198343 OAIBLHHJQHVAJN-UHFFFAOYSA-N 380.835 4.152 0 40 GIAB COc1ccc(Oc2cc(NC(=O)Cc3c(C)nn(C)c3C)ccc2OC)cc1 12674938 CLWFGOQXIAGZFE-UHFFFAOYSA-N 395.459 4.028 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1nc(CN2CCC[C@H](C)C2)cs1 12751263 QUXSMUUVIBEMIX-ZDUSSCGKSA-N 393.940 4.354 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3ccc(Br)cc3)o2)cs1 12871126 FZFZNPIAIXIUKS-UHFFFAOYSA-N 377.263 4.404 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12917736 VQCLFBRLTHMMTO-IAGOWNOFSA-N 399.922 4.326 0 40 GIAB COc1cccc(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1 12930699 XPDXHZBGYHIAIO-UHFFFAOYSA-N 399.878 4.378 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1 13004442 OIEYVIDJOBFZDJ-JOCHJYFZSA-N 398.934 4.389 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(CC(=O)NC2CC2)cc1 13715897 KXGICVZZKWBSFF-UHFFFAOYSA-N 384.479 4.356 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N1CCCC1 13941673 ZHUBWJNBHJJQRH-HSZRJFAPSA-N 387.483 4.034 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 14095428 KUXFKMKBWIYYPM-UHFFFAOYSA-N 379.412 4.102 0 40 GIAB Cc1ccc(CCC2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc1 14241320 AYXKUPYHLJLQHO-UHFFFAOYSA-N 380.319 4.161 0 40 GIAB CCOc1ccc(C[C@H]2C(=O)Nc3ccc(Br)cc32)cc1OC 15018250 WJMPZVXXMBVIET-CQSZACIVSA-N 376.250 4.135 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(F)cc2)ccc1OCc1c(C)noc1C 18009700 FJWMKVWFRLXHMS-UHFFFAOYSA-N 398.434 4.290 0 40 GIAB Cc1[nH]c2c(C)cc(Cl)cc2c(=O)c1CN1CCN(Cc2ccccc2)CC1 19793332 UYRDEERVVUOWJO-UHFFFAOYSA-N 395.934 4.116 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccc1-n1ccnc1C 20495319 GIMSYVFGHGGCHK-NRFANRHFSA-N 377.488 4.271 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc21 23680363 HMMQVJIFEPLPQK-UHFFFAOYSA-N 392.480 4.470 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 25985392 RYZLFAHOWLDIEQ-UHFFFAOYSA-N 381.453 4.276 0 40 GIAB CC(C)c1cc(C(N)=O)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 27926315 VTXTYGNXFLKSTJ-UHFFFAOYSA-N 393.317 4.078 0 40 GIAB COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc3ccccc3c2)c1 28055927 BGQBHRQBGHCSNZ-UHFFFAOYSA-N 397.496 4.210 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1oc2cc(C)cc(C)c2c1C)N(C)C 28232090 WQOJZMCRMAZWMQ-SFHVURJKSA-N 380.488 4.399 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 30031367 POOCQBNHXKSMER-UHFFFAOYSA-N 398.459 4.441 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(F)c2)cc1 32514044 CPYBZBTXVOHWFZ-UHFFFAOYSA-N 384.476 4.174 0 40 GIAB Cc1nc2ccc(C(=O)N(C)Cc3ccccc3Br)cc2nc1C 32740681 IMSSIFZSVHBHLS-UHFFFAOYSA-N 384.277 4.281 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 36617815 HLWSDEFTIKYKKG-RTBURBONSA-N 389.499 4.156 0 40 GIAB COc1ccc(-c2nc(CS[C@H](C)C(=O)NC(C)(C)C)cs2)cc1OC 45023557 PNHYHOAIIIICIY-GFCCVEGCSA-N 394.562 4.364 0 40 GIAB CNC(=O)c1ccc(Cl)c(NC(=O)c2sc(-c3cccs3)nc2C)c1 46023635 PNADRTLDELDHIW-UHFFFAOYSA-N 391.905 4.445 0 40 GIAB C[C@@H](CNC(=O)Nc1cccc(OCc2ccccn2)c1)N(C)c1ccccc1 48301175 BCNHLTJNWWOKHF-SFHVURJKSA-N 390.487 4.307 0 40 GIAB Cc1cccc2sc(OC3CCN(C(=O)NCc4cccs4)CC3)nc12 49442969 ZAJZQRBAISKPEZ-UHFFFAOYSA-N 387.530 4.419 0 40 GIAB CNc1nnc(SCc2csc(N(C(C)=O)c3ccc(F)cc3)n2)s1 54915249 DIZYAGCQSILDTL-UHFFFAOYSA-N 395.510 4.152 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 56852009 MQETZYAVJIWHBE-RBUKOAKNSA-N 395.547 4.358 0 40 GIAB Cc1nc(-c2nnc(NC(=O)C3c4ccccc4Oc4ccccc43)o2)cs1 56907205 YAFJTPJQPJGEBH-UHFFFAOYSA-N 390.424 4.378 0 40 GIAB C[C@H](OC[C@H]1CCCCO1)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 58003822 AGGVLXXMUXYGFF-DZGCQCFKSA-N 394.924 4.300 0 40 GIAB Clc1cc(CSc2nnc(NC[C@H]3CCCO3)s2)cc(Cl)n1 58333178 VHGYAOFEHQMBRS-SECBINFHSA-N 377.322 4.123 0 40 GIAB Cc1ccn2cc(CNC(=O)NCC(c3ccccc3)c3ccccc3)nc2c1 58439104 SRQOCDVJRHVMNQ-UHFFFAOYSA-N 384.483 4.274 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1cccc(F)c1)c1c(F)cccc1F 66627705 DCFZXCAXKOLHBG-RBUKOAKNSA-N 390.405 4.035 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1F 67298090 PCWMTJZUKJWWHA-NKFKGCMQSA-N 399.378 4.358 0 40 GIAB CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@@H](C)CC(=O)O)[C@]2(C)CCCC(C)(C)[C@@H]12 67913892 XFCLFWWTDWKJAH-VNFUGCTESA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro COc1ccc(OCCS(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 70878377 VBFJRHMQGBVZHS-UHFFFAOYSA-N 397.496 4.111 0 40 GIAB COc1ccc2c(ccn2CCC(=O)Nc2nc(-c3ccncc3)cs2)c1 71285166 MIKPLBFAQMTIFL-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB C[C@@](O)(CNCc1cccc2c1OCCO2)C(c1ccccc1)c1ccccc1 72289917 JNVQWHMIBIDNIU-RUZDIDTESA-N 389.495 4.131 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1NCc1ccccc1F)N1CCSCC1 72328498 BLWBFHYRKKDFRI-UHFFFAOYSA-N 399.466 4.314 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607513 FSDVSQKZCNKOJE-UHFFFAOYSA-N 389.377 4.265 0 40 GIAB COc1cc(CN[C@H](C)[C@H](OC)c2ccccc2F)cc(OC)c1OC(F)F 95463787 VNAKQHFGCLTCFN-XIKOKIGWSA-N 399.409 4.310 0 40 GIAB CC(C)(C)OC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 97497691 AEKIRVBJBQLLOQ-UHFFFAOYSA-N 379.810 4.201 0 40 GIAB c1cnc(Oc2cccc(CN3[C@@H]4CC[C@@H]3c3cnc(C5CC5)nc3C4)c2)nc1 100205158 CGEDTKKGQGYDJI-DYESRHJHSA-N 385.471 4.198 0 40 GIAB Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)c2)cc1 100744349 OJVSCPAUXSSXCX-XPGWFJOJSA-N 377.440 4.140 0 40 GIAB COc1cccc([C@@H]2C3=C(O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1 102604276 GZFQLWAWZVGPJB-SPLOXXLWSA-N 388.427 4.058 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223093128 KCUCQKGEVDHTCR-GOSISDBHSA-N 384.495 4.010 0 40 GIAB COc1cc(C)c([C@@H](C)NS(=O)(=O)Cc2ccc(F)cc2)cc1C(C)C 223323651 GTPKGBZDFBFTNM-OAHLLOKOSA-N 379.497 4.447 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223680767 BLRNXTATVNVTGL-IBGZPJMESA-N 396.531 4.051 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223901875 BQZSGEOBXPRVRC-SFHVURJKSA-N 396.506 4.153 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 223931968 DDGHUIIJUFUVBE-QGZVFWFLSA-N 388.533 4.434 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224121632 YPDSWWYPFRXCIK-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB O=C(N1CCS/C1=C/c1csc(NCc2ccccc2)n1)C(F)(F)F 225257255 RDZIHYGSVVRLEQ-MDWZMJQESA-N 385.436 4.191 0 40 GIAB CC[C@H](NC(=O)c1ccc(Cn2ccnc2C)cc1)c1ccc(OC)c(C)c1 225301395 HRIGRKJYUNVGAW-NRFANRHFSA-N 377.488 4.438 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(C)cc(N3Cc4ccccc4C3)n2)cc1 225946109 PCCZRCZXEMYAMX-UHFFFAOYSA-N 389.528 4.100 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1 253562616 DLYOYQXOFGXJSI-UHFFFAOYSA-N 398.532 4.012 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC(N2CCc3ccccc3C2)CC1 408612274 VCQSOPLQAMHOHC-UHFFFAOYSA-N 384.907 4.012 0 40 GIAB CCC1CCC(NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 408708740 LYNMVDKQIJKYQM-UHFFFAOYSA-N 376.806 4.382 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)cc1 408970333 GHTSENPBGIGEKX-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB Cc1ccc(C(=O)NC2CCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C 409381454 MJIMQCYSEFHGGX-UHFFFAOYSA-N 386.517 4.085 0 40 GIAB Cc1nc(C(C)C)oc1C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 570232019 RQHSUFTXKDFKDT-QGZVFWFLSA-N 375.900 4.327 0 40 GIAB Cc1nc(-c2ccc(CN3C(=O)[C@H](c4ccccc4)N(C)C3=O)s2)cs1 572461150 JTDVWMVQZJHWSC-KRWDZBQOSA-N 383.498 4.315 0 40 GIAB O[C@@H]1[C@@H](N2CCC(C(F)(F)F)CC2)CCC[C@H]1Oc1ccc(Cl)cc1 585288799 ABMDRXNHSRMPGY-GVDBMIGSSA-N 377.834 4.275 0 40 GIAB CCc1nc([C@@H]2CCCCN2C(=O)c2cc3c(C(C)C)nn(C)c3s2)no1 608138726 BCBHFYRQOQGLOO-ZDUSSCGKSA-N 387.509 4.071 0 40 GIAB CCn1ccc(C(=O)N2CCC[C@@]2(C)Cc2ccc(OC(F)(F)F)cc2)n1 618239021 PHXFBAVTANAYEI-SFHVURJKSA-N 381.398 4.039 0 40 GIAB CC[C@H](NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1)c1c(C)nn(C)c1C 623678653 UOLAKQQKCXELHS-APWZRJJASA-N 390.478 4.355 0 40 GIAB CO[C@H]1CCCN(C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)CC1 679956661 BXTMSBWMHDNSSG-SFHVURJKSA-N 399.466 4.040 0 40 GIAB CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(OCC)cc1 709089 ZERPNQPFTHMEDQ-UHFFFAOYSA-N 395.455 4.482 0 40 GIAB COc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 1325650 ZMLVOTHCNVVFHV-UHFFFAOYSA-N 395.450 4.233 0 40 GIAB Cc1cc(OCCCC(=O)Nc2nnc([C@H]3CCCO3)s2)cc(C)c1Cl 1787162 ZWJFDBNQDPALHD-CQSZACIVSA-N 395.912 4.458 0 40 GIAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2151972 ZUWVSAKIMUJPRA-CQSZACIVSA-N 389.448 4.009 0 40 GIAB biogenic CCOC(=O)CSc1ncnc2c1sc1nc(CC)c3c(c12)CCCC3 2290041 IKFKJTDWZCNYLZ-UHFFFAOYSA-N 387.530 4.336 0 40 GIAB CCCCCNC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2354590 BMPILAPUGNPKTO-UHFFFAOYSA-N 391.450 4.215 0 40 GIAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cccc2ccccc12 2632389 NEAGLSQWKLLEDI-UHFFFAOYSA-N 390.464 4.374 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccn(Cc2ccc(F)cc2)n1 2763289 XIJIVFIOGMYHAS-UHFFFAOYSA-N 376.391 4.286 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3174742 GTSHFFCSJFBXDX-SFHVURJKSA-N 381.863 4.102 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2F)CCCC1 3226768 IJTDGONTXFPHLN-MRXNPFEDSA-N 381.447 4.159 0 40 GIAB O=C(COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C2CCCCC2)cc1 3308960 IDYBLBIVSCLOPO-QFIPXVFZSA-N 380.440 4.300 0 40 GIAB FC(F)(F)c1cccc(CSc2ccc3nnc(-c4ccncc4)n3n2)c1 4328133 VYGDLUKIBNNVRM-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1ccc2ccccc2c1 4523791 CNQYZTKJRUPFRB-UHFFFAOYSA-N 385.529 4.104 0 40 GIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 4690819 ZYTARNRRSBNTKC-UHFFFAOYSA-N 393.925 4.114 0 40 GIAB Cc1c(CC(=O)O)c(=O)oc2cc(OCc3c(F)cccc3Cl)ccc12 5101021 GXXBLHYZVZCFNH-UHFFFAOYSA-N 376.767 4.100 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnc2)c1 5660257 GKTJHKNMEZAFQY-UHFFFAOYSA-N 391.349 4.161 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2cc(C)ccc2OC)cc1OC 5701241 UWAKQDNOLABFCH-UHFFFAOYSA-N 394.265 4.426 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Br)cc2Br)cc1 6127779 MEEOWNOOARIQDA-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1cc(Cl)ccc1N1CCOCC1 6247906 BXMFOBQGNPCBRZ-UHFFFAOYSA-N 383.250 4.150 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1ccc[nH]1 6475462 HWWROSKBCGVFND-UHFFFAOYSA-N 392.459 4.436 0 40 GIAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1cc2ccccc2o1 6548938 JEWNQWFTAYWJHS-UHFFFAOYSA-N 379.485 4.155 0 40 GIAB O=S(=O)(NC[C@@H](Nc1ccccc1Cl)c1ccccc1)c1ccccc1 6550917 RWBIZIRUDXEIKA-HXUWFJFHSA-N 386.904 4.472 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)[C@@H]1C[C@@H]1C 6859973 FAEDMFOZOMROBO-BLLLJJGKSA-N 378.881 4.044 0 40 GIAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)[C@H]1COc2ccccc2O1 7599276 QCTKMWPKVFZZBL-GOSISDBHSA-N 378.409 4.335 0 40 GIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1 7605026 MTINZPOHJHDYTK-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCC[C@@H]3C(N)=O)c2c1C 7984503 VAFGVUVDMOMAMM-OAHLLOKOSA-N 398.557 4.055 0 40 GIAB C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1Br 8088575 UCIBIDSYPFXNFC-LBPRGKRZSA-N 378.241 4.429 0 40 GIAB O=C(CN(C1=NCCCS1)c1ccccc1)c1ccccc1OC(F)F 8436129 ACQQDZNHWROGCJ-UHFFFAOYSA-N 376.428 4.470 0 40 GIAB COc1ccc(C(=O)Nc2nnc(C[C@@H](C)c3ccccc3)s2)c(OC)c1 9095401 QCFCDPYJKVDDOH-CYBMUJFWSA-N 383.473 4.154 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 9134403 NQQNVJDTHACLNG-UHFFFAOYSA-N 388.423 4.259 0 40 GIAB CCCn1nc(NC(=O)c2cccc(OC)c2)c2cc3cc(OC)ccc3nc21 9357608 CVBLBWPUJJBBTA-UHFFFAOYSA-N 390.443 4.264 0 40 GIAB CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(C)n3C)cs2)cc1 9532917 BSIURASVBVIBPB-UHFFFAOYSA-N 387.534 4.119 0 40 GIAB COc1cc(OC)cc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2OC)c1 11858521 PQKLZERMVQJFFB-SNAWJCMRSA-N 391.423 4.497 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N1CC=C(c2ccccc2)CC1 12604286 OWNARUVPHSQUOP-UHFFFAOYSA-N 377.513 4.215 0 40 GIAB CCOc1ccc(CN(CC)C(=O)c2cc3c(C)nn(C)c3s2)cc1OC 12752167 AWIUIYHXMGCWNB-UHFFFAOYSA-N 387.505 4.013 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CCCn1nc(-c2cccs2)ccc1=O 13698622 XHXZDSRSTDVPLP-UHFFFAOYSA-N 387.892 4.353 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 13769386 OBNIBOKYQKRMPN-QZNHQXDQSA-N 383.463 4.343 0 40 GIAB Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2[C@]1(O)c1ccccc1 16249757 KEJJFOGPFXCTBE-RUZDIDTESA-N 382.463 4.368 0 40 GIAB biogenic,in-vitro COc1cc(C(=O)NCCN(C(C)C)C(C)C)ccc1OCc1ccccc1 16600089 JJCICFMEUYEMIP-UHFFFAOYSA-N 384.520 4.123 0 40 GIAB O=C(CSc1ncc(-c2ccc(Br)cc2)o1)NCc1ccco1 17169872 FFZGLGDHXLAVPV-UHFFFAOYSA-N 393.262 4.106 0 40 GIAB Cc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)c3ccccc3)CCNC2=O)cc1 19212903 YLGRIGFRDNAXCU-HSZRJFAPSA-N 398.506 4.093 0 40 GIAB CN1CCN([C@H](c2ccccn2)c2c(-c3ccccc3)n(O)c3ccccc23)CC1 19368225 KSPPFVMBFSONKS-RUZDIDTESA-N 398.510 4.277 0 40 GIAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(C[C@H]2CC=CCC2)C1)c1ccccn1 19400324 SLQWNPMMVOQJQU-BJLQDIEVSA-N 396.560 4.078 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CC2)C1 19578729 YIBBHAUTYFFUAP-HSZRJFAPSA-N 396.556 4.065 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2cccnc2)C1 19591335 NWZMYCXIIBJCEG-SANMLTNESA-N 399.538 4.320 0 40 GIAB Cc1nn(-c2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)c(O)c1C 19659712 OJJQXIPMLDVDHK-IBGZPJMESA-N 391.471 4.227 0 40 GIAB NC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCCC2)CC1 19700382 ZVSFYTXDTCVNSG-UHFFFAOYSA-N 390.527 4.180 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)nn2C)cc1 19716155 JAPUPYGIGAEINY-IBGZPJMESA-N 391.471 4.128 0 40 GIAB CCc1nc2ccccc2n1[C@@H](C)C(=O)NCCc1nc(C(C)(C)C)cs1 19718494 LMZNXDHQCJPGGZ-AWEZNQCLSA-N 384.549 4.273 0 40 GIAB CCc1c(C(=O)Nc2cccc(C)c2C)nnn1-c1ccc(OC(F)F)cc1 19911232 NPTJGBNFSNQXRQ-UHFFFAOYSA-N 386.402 4.300 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1 20151587 ANJRDZGKVBIGTB-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl 20153704 WPTAVLTXMZBOFW-VOTSOKGWSA-N 395.267 4.218 0 40 GIAB CCCCCn1c(=N)n(C[C@@H](O)COc2ccc(Cl)cc2)c2ccccc21 20292188 WCESAQKZWXRAOT-QGZVFWFLSA-N 387.911 4.206 0 40 GIAB O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(Cl)(Cl)Cl 20509499 DVSGQJRBRARPLJ-UHFFFAOYSA-N 397.733 4.290 0 40 GIAB O[C@H](COc1ccc2ccccc2c1)CSc1nnc(Cc2ccccc2)o1 22278481 YDIMLTOEXRIMAW-LJQANCHMSA-N 392.480 4.346 0 40 GIAB Cc1ccccc1-c1ccc(N2CCC(C(=O)N3CCc4ccccc43)CC2)nn1 22493767 YLGXHDBNZAXXFP-UHFFFAOYSA-N 398.510 4.258 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccncc2)cc1)c1cccs1 23055253 XDRUMUFCIGQOOY-GOSISDBHSA-N 377.469 4.373 0 40 GIAB COc1ccccc1[C@H](CNC(=O)[C@@H]1CCCc2ccccc21)N1CCCC1 24841689 CJHQDMMMFIPYNE-IRLDBZIGSA-N 378.516 4.068 0 40 GIAB COC(=O)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccs1 24987271 LPOFCPXHXNLPPT-SFHVURJKSA-N 379.481 4.301 0 40 GIAB CC(C)N(CCNC(=O)Cc1csc(-c2ccccc2Cl)n1)C(C)C 24989165 DPRQACUHQRJZHV-UHFFFAOYSA-N 379.957 4.241 0 40 GIAB O=C(Nc1cc(Cl)cc2cccnc12)c1ccc(OCC(F)(F)F)nc1 25600764 UUOYBJCDZWLWNJ-UHFFFAOYSA-N 381.741 4.477 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC 27662378 MBCREECUSTXWRB-UHFFFAOYSA-N 399.472 4.262 0 40 GIAB CN(C)c1ccc([C@H]2C[C@@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1 28617227 MMXOGJYYUBSYLU-XXBNENTESA-N 380.488 4.208 0 40 GIAB COC(=O)C[C@H](NC(=O)N[C@H](C)c1ccccc1F)c1ccccc1Cl 29330135 QPXNBLHCCDNXAF-PXAZEXFGSA-N 378.831 4.144 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2cc(Br)ccc2Cl)cc1 30210236 HODADTXXMGKGFS-UHFFFAOYSA-N 396.668 4.161 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCc1nnc(-c3ccccc3)o1)O[C@H](C)C2 32756239 OSEHKJKLTRWNBB-CQSZACIVSA-N 393.443 4.030 0 40 GIAB O=C(NCCc1ccccc1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 32909050 NVQWUHLDTHRTDP-UHFFFAOYSA-N 377.341 4.003 0 40 GIAB Cc1ccc(-c2nc(C(=O)N(CCc3ccccc3)CCN(C)C)cs2)cc1 32931125 VYYNGCNGXZOLME-UHFFFAOYSA-N 393.556 4.365 0 40 GIAB COc1ccc(Cc2nnc(C3CCN(C(=O)C4CCCC4)CC3)s2)cc1 35597010 DKDBETUQWAWGRC-UHFFFAOYSA-N 385.533 4.034 0 40 GIAB CSCC[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1nnc2ccccn12 36625380 SHOHTWZTGKOLJC-OJXHRBAXSA-N 386.908 4.007 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)NCc1ccccc1CN1CCCC1 37118901 JRCUDEVSZSNABH-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CC(C)c1ccc(CCNC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 40071208 MZYCRSUCROJYKU-NRFANRHFSA-N 394.494 4.314 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)ccc2s1 40082323 MFAJPFKJBKZDPB-NNQSOWQGSA-N 385.485 4.412 0 40 GIAB C[C@H]1CCCN(C(=O)Nc2ccc(Br)cc2Br)C1 40098107 BLDRDDBWHCSTRS-VIFPVBQESA-N 376.092 4.475 0 40 GIAB CN(CCOc1ccccc1F)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 43548890 BTZYHBNPUNELSH-UHFFFAOYSA-N 386.423 4.410 0 40 GIAB CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2Cl)cc1 51356057 VWVDZXLOVLXDKH-UHFFFAOYSA-N 377.843 4.250 0 40 GIAB CCOc1cc(CN2C[C@@H](c3ccn[nH]3)[C@H](c3ccc(F)cc3)C2)ccc1OC 57773938 OYSAFBONVXWJEL-VQTJNVASSA-N 395.478 4.339 0 40 GIAB O=C(CCc1ccc(Br)cc1F)N1CCC[C@@H]1c1ccncc1 58215571 PHABCTDKJYFZJK-QGZVFWFLSA-N 377.257 4.280 0 40 GIAB CN(C)C1CCN(C(=O)COc2ccc(Cl)cc2C2CCCCC2)CC1 58863483 IUCQAPNZUPLEIE-UHFFFAOYSA-N 378.944 4.319 0 40 GIAB CCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2[C@@H](C)CC)cc1 67238679 YLGBDBGAXDFRMD-AWEZNQCLSA-N 398.532 4.297 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)Nc3c(C)nn(C(C)C)c3C)c2)n1 69445588 KYCQZASWRLMRSK-UHFFFAOYSA-N 394.479 4.038 0 40 GIAB CCCC(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337816 UYZJNZKOSOLFML-NWANDNLSSA-N 386.462 4.333 0 40 GIAB CC(C)c1nccn1-c1nccnc1[C@H]1CCCN(Cc2ccc(F)cc2)C1 72350509 KOBPNLQWCRETHU-SFHVURJKSA-N 379.483 4.304 0 40 GIAB O=C(c1cscn1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72384079 GYBKYBNASCDQAD-MRXNPFEDSA-N 386.864 4.356 0 40 GIAB CC(C)(C)OC(=O)NCC1CCC(C(=O)NCCn2ccc3ccccc32)CC1 72403169 WJPWNQBGQBWJIL-UHFFFAOYSA-N 399.535 4.089 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccn(CC(F)(F)F)c1=O 79094493 URSKJOJCWGBIRJ-LLVKDONJSA-N 387.789 4.289 0 40 GIAB Fc1ccc(-c2cnc(CN3CCC[C@H]3Cn3cnc4ccccc43)o2)cc1 89878676 UBFLYVRTCONTRR-SFHVURJKSA-N 376.435 4.495 0 40 GIAB CC1CCC(NC(=O)[C@@H](C)OC(=O)c2c(Cl)c3ccccc3n2C)CC1 95350343 CDVBYJGARRHGTR-ROKHWSDSSA-N 376.884 4.072 0 40 GIAB Cc1ccc(-c2ccsc2C(=O)NC2CCN([C@H]3CCCC[C@H]3O)CC2)cc1 95427341 ZDSSODIEHMEESA-LEWJYISDSA-N 398.572 4.221 0 40 GIAB COc1cccc(CNc2c(C)cnn2[C@H]2CCN(Cc3ccccc3)C2)c1 95455320 NFJSSWGRKMOKRU-NRFANRHFSA-N 376.504 4.259 0 40 GIAB Cc1ccc(F)cc1NC(=O)NC(C)(C)COc1ncccc1Br 95456117 GRHFHASRCNPUIX-UHFFFAOYSA-N 396.260 4.271 0 40 GIAB Cc1c(C(=O)Nc2cc(Cl)c(Cl)cn2)nnn1-c1cccc2cnccc12 95962665 QUVRNGXJLAMWGG-UHFFFAOYSA-N 399.241 4.078 0 40 GIAB CC[C@H](CO)NC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1 96154528 QZKLENQBDBCAAM-OAHLLOKOSA-N 393.468 4.119 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 100744385 BIVKITRJRSZAIZ-JQHSSLGASA-N 377.440 4.140 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4ccc(O)cc4)C3=C(O)C2)cc1 102576684 RSZXGLLQDYETQM-BTYIYWSLSA-N 388.427 4.058 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916084 AWVQXSVXAYIKEY-FBVYJEDASA-N 398.591 4.486 0 40 GIAB Cc1cccnc1NC(=S)NCC1(c2ccc(Cl)cc2)CCOCC1 224016592 WIQWUGKRDOTKRQ-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCCSCc3ccccc3)cc2)n1 225286285 DPXHCEWKNVVVEQ-UHFFFAOYSA-N 379.529 4.211 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCOc2ccc(C)cc2)cc1Cl 225563019 WHRNHQAJRZSLNJ-UHFFFAOYSA-N 392.908 4.191 0 40 GIAB COc1ccc(SCCCNC(=S)Nc2ccc(OC)c(OC)c2)cc1 225802711 XVZCPCIPRYKBLH-UHFFFAOYSA-N 392.546 4.181 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)n1 257333775 YCZBOIZEAPGPDK-HXUWFJFHSA-N 379.435 4.475 0 40 GIAB O=C(Cc1ccccc1)Oc1ccccc1/C=C1/N=C(Cc2ccccc2)OC1=O 408847326 VBFSAMBDRQJOQF-HEHNFIMWSA-N 397.430 4.374 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2F)C1=O 409163156 MOACWSOXPBAJDS-MHWRWJLKSA-N 384.432 4.118 0 40 GIAB O=C(CCNC(=O)c1ccc(Oc2cccc(Cl)c2)cc1)Nc1ccccn1 522219344 DIYUUGCPYQMAAZ-UHFFFAOYSA-N 395.846 4.286 0 40 GIAB Cc1nc(-c2noc([C@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)n2)co1 564280766 NEBJUHOQFDCIQT-INIZCTEOSA-N 398.422 4.125 0 40 GIAB CC(F)(F)C(=O)N[C@H]1CCN(c2nc(C3CCCCC3)ns2)C12CCCC2 585137710 QIBDNEXLVSTHPE-AWEZNQCLSA-N 398.523 4.249 0 40 GIAB CC(C)CCN1Cc2cccc(NC(=O)C3(C(F)(F)F)CCOCC3)c2C1 622796347 ZSFYYMNNEYODCD-UHFFFAOYSA-N 384.442 4.346 0 40 GIAB O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)N1CC[C@H](O)C(F)(F)C1 663853518 FEKSIBRUIMCTBZ-ROUUACIJSA-N 394.849 4.035 0 40 GIAB COc1ccccc1[C@@H](CCn1ccc2oc(=O)cc(C)c2c1=O)c1ccco1 1547204083 BNYRCHWRMRJTOB-QGZVFWFLSA-N 391.423 4.087 0 40 GIAB biogenic CCc1ccc(CN2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)CO3)cc1 1615124099 UXHZNRTVMQJXIN-DEOSSOPVSA-N 378.516 4.037 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCC(COc2ccc(C3CC3)nn2)CC1 1775966254 WANUMEAUMNOSNN-UHFFFAOYSA-N 387.483 4.438 0 40 GIAB COc1ccc(CN2CCC[C@H](c3ccnc(Nc4nccs4)n3)C2)cc1 2037834761 KYFBOWQNIWOHKF-INIZCTEOSA-N 381.505 4.065 0 40 GIAB Cc1nc(CN2CCC[C@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)cs1 2037840382 LNMFSGSSBXUMST-IBGZPJMESA-N 391.924 4.486 0 40 GIAB COc1ccc(OC)c(Nc2nc(C)nc3c2cnn3CCc2ccccc2)c1 646857 VYJYVFJZZGSFEQ-UHFFFAOYSA-N 389.459 4.138 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc(C(=O)OC)c1C 678759 FZLJCMMVXJWOQH-UHFFFAOYSA-N 397.452 4.425 0 40 GIAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(C(C)C)C(C)C 1353747 BNYOYGDMTGFDFT-UHFFFAOYSA-N 399.466 4.003 0 40 GIAB Cc1sc2nc(C3CC3)nc(N3CCN(C(=O)C4CCCCC4)CC3)c2c1C 1377188 YXMMBXFDJIBGSO-UHFFFAOYSA-N 398.576 4.414 0 40 GIAB CCOCC(=O)Nc1cc(C(F)(F)F)ccc1OCCOc1ccccc1 1797110 FHIVRELDNAOILH-UHFFFAOYSA-N 383.366 4.138 0 40 GIAB CCCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cccc(C)c3nc21 2378115 SVJBODUZAGEWBD-UHFFFAOYSA-N 388.471 4.493 0 40 GIAB C[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 2583195 MEKIPVHGUGHMCC-GTNSWQLSSA-N 393.361 4.177 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1 3276300 HUGNEASTXQDARJ-AATRIKPKSA-N 380.227 4.197 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1 3304289 UJCPDSTVPWPIMX-UHFFFAOYSA-N 387.741 4.343 0 40 GIAB Cc1ccc(-n2nnnc2SCCOc2ccc(Cl)cc2Cl)cc1 3498595 IPXNIPOLLWVOBH-UHFFFAOYSA-N 381.288 4.449 0 40 GIAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1 4278723 AOIDTYRNPZRICU-UHFFFAOYSA-N 397.427 4.088 0 40 GIAB CCOc1ccc2c(-c3cc4cccc(OCC)c4oc3=O)cc(=O)oc2c1 4339996 VSTHVDQGXZSQTO-UHFFFAOYSA-N 378.380 4.364 0 40 GIAB biogenic O=C(CCOc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1 4479421 BZQZHXGEKPKBKQ-UHFFFAOYSA-N 378.215 4.451 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(Cl)cc3)c2=O)c1 4484294 TXFFPQUMWYNOIM-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB COc1cc(NC(=O)COc2cccc(C)c2)ccc1NC(=O)c1cccs1 4487806 ULFPEISVVJDDDI-UHFFFAOYSA-N 396.468 4.335 0 40 GIAB O=C1N[C@@H](c2cccs2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525921 QJFDGQQAYPZMQL-GOSISDBHSA-N 381.526 4.222 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2sccc2C)N3)C1 4554950 JOOOFAFZWCIICX-AWEZNQCLSA-N 377.491 4.062 0 40 GIAB CCOC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccccc1Cl 4653390 FCLAVPKSJAGOPI-KRWDZBQOSA-N 380.271 4.347 0 40 GIAB Cc1ccc2[nH]c(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 4749289 SDRXYIRWJWPSBU-UHFFFAOYSA-N 381.907 4.329 0 40 GIAB COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1 4973817 KVBFLZBMKSTRJR-UHFFFAOYSA-N 375.428 4.056 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)c1C 5219386 XEFDQWGYJLDVKD-UHFFFAOYSA-N 383.473 4.476 0 40 GIAB COc1cc2c(C(=O)NCc3ccccc3)c(C)n(C)c2cc1Br 5422388 JNSBXVYZAXUCCC-UHFFFAOYSA-N 387.277 4.188 0 40 GIAB Cc1ccc2[nH]c(C3CCN(CC(=O)Nc4ccccc4Cl)CC3)nc2c1 5626065 STBDIQCBGRBNIN-UHFFFAOYSA-N 382.895 4.343 0 40 GIAB CC[C@@H]1CCCCN1C(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 6087417 RKNHLMNXVGFRQP-QGZVFWFLSA-N 395.528 4.225 0 40 GIAB CCCCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1 6323499 RIJGTMGBGJJVAB-ZDUSSCGKSA-N 386.517 4.403 0 40 GIAB CC(C)/N=C1\S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1C(C)C 6325057 DFZHWEQVKRCVHS-KDWIEBRMSA-N 398.488 4.475 0 40 GIAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl 6370644 HMZSSSGEJMVSQN-SECBINFHSA-N 378.215 4.054 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 6515761 NATJZQHHULYCNO-UHFFFAOYSA-N 383.517 4.058 0 40 GIAB COc1cccc(-c2nc(O)c3c(n2)Oc2ccc(Br)cc2C3)c1 6748430 GRYDJQSTTZBOBG-UHFFFAOYSA-N 385.217 4.317 0 40 GIAB O=C(CCn1c(=O)oc2ccc(Cl)cc21)Nc1ccccc1C(F)(F)F 6757239 NMAIPCTZSUVRQD-UHFFFAOYSA-N 384.741 4.296 0 40 GIAB Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2nc1C 6848488 ALURUGWHYILEED-HNNXBMFYSA-N 387.439 4.465 0 40 GIAB O=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1 6941427 KVUPWMMVFWOZHZ-UHFFFAOYSA-N 379.529 4.010 0 40 GIAB c1ccc2c(c1)OC[C@@H](c1nnc(SCc3nc4ccccc4s3)o1)O2 7089039 GPESFHXUSRKACJ-AWEZNQCLSA-N 383.454 4.484 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 7848557 WCCKVWNRVOOJTQ-CYBMUJFWSA-N 391.393 4.271 0 40 GIAB Cc1ccc(OCc2nnc(SCc3nc4ccccc4s3)n2N)c(C)c1 7934403 FQHJZXQYFKJBHE-UHFFFAOYSA-N 397.529 4.090 0 40 GIAB COc1ccc([C@@H]2CCCN2Cn2nc(-c3ccccc3)[nH]c2=S)c(OC)c1 8151274 DRKLUYQRWQTXRZ-SFHVURJKSA-N 396.516 4.419 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccccc2F)cc1 8328235 GHAXEMAMWWBQAO-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 8350582 DAXLWNNIQJUZLW-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB Cc1ccc(C)c(OCCn2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)c1 9668665 KHNXROAAZNUSLD-UHFFFAOYSA-N 390.483 4.142 0 40 GIAB COc1cccc(CN(C)C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 9791672 GLDZGBRZWRWXJM-OAQYLSRUSA-N 384.476 4.005 0 40 GIAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21 9950094 KRYRPPZEFKNAGG-JOCHJYFZSA-N 388.423 4.232 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)nc2c(C)cccc12 10157470 UNMVRKCEMKMTJU-CQSZACIVSA-N 385.427 4.286 0 40 GIAB CC(=O)N(c1nc(CSc2nnc(C)[nH]2)cs1)c1c(C)cc(C)cc1C 11703637 MSPRUIGWESRBJI-UHFFFAOYSA-N 387.534 4.472 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)N(C)C 12137205 ZTLSHAQBVFFTEV-LLVKDONJSA-N 381.259 4.101 0 40 GIAB Cc1cc(CNC(=O)c2ccc(-n3cnnc3)cc2Cl)c2[nH]c(C)c(C)c2c1 12148647 FZWMBQDFBGOEHZ-UHFFFAOYSA-N 393.878 4.257 0 40 GIAB Cc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc2n1 12160540 WSGHJEBHWUMKKK-UHFFFAOYSA-N 394.441 4.343 0 40 GIAB O=S(=O)(Nc1cccc2cccnc12)c1c(F)cc(F)cc1Br 12526235 SAYGECZQAHQBPF-UHFFFAOYSA-N 399.216 4.076 0 40 GIAB S=c1oc2cc(Cl)ccc2n1CN1CCC(c2nnc3ccccn23)CC1 12543742 UAYKAJUOXKGSSA-UHFFFAOYSA-N 399.907 4.497 0 40 GIAB O=C(c1ccccc1NS(=O)(=O)C1=Cc2ccccc2CC1)N1CCCCC1 12557105 USPCEDBDVOAUGU-UHFFFAOYSA-N 396.512 4.042 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC(C)C 12601809 NZKDFSYVWDAAOB-GOSISDBHSA-N 379.460 4.336 0 40 GIAB COc1ccc(CN2CCC(c3noc(-c4ccccn4)n3)CC2)c(C)c1C 12668504 XBEJJWRZFUULHJ-UHFFFAOYSA-N 378.476 4.137 0 40 GIAB CCc1sc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1C 12785359 ISRODCOXONYGDG-UHFFFAOYSA-N 395.322 4.058 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1cccc(Cl)c1 12909519 NXMCHSLYKQTXOG-HIFRSBDPSA-N 376.909 4.131 0 40 GIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1coc(-c2ccc(F)cc2)n1 12914093 WDTDMFFIOFJTCF-CQSZACIVSA-N 388.464 4.077 0 40 GIAB COc1ccc(C(=O)N2N=C(c3ccco3)C[C@@H]2c2ccc3nccnc3c2)cc1 12981265 GJZBCINZOUQUEZ-OAQYLSRUSA-N 398.422 4.223 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(CN2C(=O)c3cccc4cccc2c34)C1 13007982 JKBLFAXHQOSMRQ-SFHVURJKSA-N 385.467 4.108 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3cccc(OC)c3)ccc12 13629515 MINXEUHEHXGLRY-CQSZACIVSA-N 381.428 4.160 0 40 GIAB FC(F)Oc1ccc(NC(=S)N/N=c2\cc[nH]c3cc(Cl)ccc23)cc1 13684354 XPOOBDKNHIDPGI-UHFFFAOYSA-N 394.834 4.225 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCC[C@@H](c2nnc3ccccn23)C1 13728649 LLRAWZKBZRWSLC-OAQYLSRUSA-N 396.494 4.267 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 14236264 XQONABHXCPCPAP-UHFFFAOYSA-N 395.400 4.115 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1OC 17298762 ZLEOFALNVHCXCB-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1 18100273 DUBQVPVRLLLWOE-VABKMULXSA-N 398.462 4.355 0 40 GIAB CC[C@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1 18153001 AGUSRPPEMVLZSL-GOSISDBHSA-N 397.478 4.309 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)cc1 18183932 LEHCHAFFWCMNSN-UHFFFAOYSA-N 395.484 4.170 0 40 GIAB O=C(c1ccc(F)cc1)c1cn(CC(=O)N2CCCCC2)c2c(Cl)nccc12 19332257 NBFGGZLARCWPBH-UHFFFAOYSA-N 399.853 4.072 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)N1CCC(c2cc3ncccc3[nH]2)CC1 19345321 NVWSDZZGFNTTHY-UHFFFAOYSA-N 387.842 4.140 0 40 GIAB COC(=O)Cn1cc(CNC2(c3ccccc3OC)CCCC2)c2ccccc21 19569195 ONSWLLHGLZFCKK-UHFFFAOYSA-N 392.499 4.382 0 40 GIAB Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)n2)cc1 20095458 MRJDECZIBDBIBN-HNNXBMFYSA-N 381.863 4.380 0 40 GIAB CC1=C(C(=O)OCC(C)C)C(c2ccccc2)C(C(=O)OCC(C)C)=C(C)N1 20568708 UDXIYAMUMXKQJD-UHFFFAOYSA-N 385.504 4.320 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)CC1 23134249 MPYOTEHHJBABDU-UHFFFAOYSA-N 387.483 4.483 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2Cl)C1 23375085 ZXLTWOLCYFEZNV-LBPRGKRZSA-N 390.332 4.028 0 40 GIAB O=C(Cc1ccccc1)NCC(=O)Nc1ccccc1Oc1ccccc1Cl 24401161 GGSNSMBAMZKLAH-UHFFFAOYSA-N 394.858 4.430 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1 24926552 PNSWLQIMVYLSRL-UHFFFAOYSA-N 378.404 4.361 0 40 GIAB O=c1nc(SCc2ccccc2F)c2c(n1CCc1ccccc1)CCC2 27994091 CJCSEYXUAYLHFC-UHFFFAOYSA-N 380.488 4.406 0 40 GIAB COc1cc(OC)c(NC(=O)CNc2ccc(Br)cc2)cc1Cl 29006165 ZKTWOSIPJYHWMY-UHFFFAOYSA-N 399.672 4.170 0 40 GIAB O=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(-c2ccccc2Cl)o1 29219603 DYWNPABRMBVBJY-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB O=C(C1CCN(Cc2ccc(Br)cc2)CC1)N1CCc2ccccc21 30946936 CCUCOHRMYNYCMM-UHFFFAOYSA-N 399.332 4.250 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1cc(C)cc(C)c1 31903374 UIVLXBZFBFQIKV-QFIPXVFZSA-N 377.488 4.416 0 40 GIAB O=C(COC(=O)CCc1ccccc1)N[C@H](Cc1ccccc1)c1ccccc1 32722778 ABYHMWJRPFDFHU-HSZRJFAPSA-N 387.479 4.263 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccc(CSc4nccn4C)o3)cc2s1 32765297 OKOZYQHHWWWGAJ-UHFFFAOYSA-N 384.486 4.476 0 40 GIAB C[C@@H](NC(=O)NCc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1Cl 32794942 PLLTXOMXHFRTSA-GFCCVEGCSA-N 390.274 4.135 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2cnn(-c3ccccn3)c2C(C)C)cc1 32914130 IIPNEWXVWSXZGE-UHFFFAOYSA-N 378.476 4.062 0 40 GIAB Cc1cc2nc(C3CCN(CC(=O)Nc4ccccc4C)CC3)[nH]c2cc1C 35311822 GGGLVCVVXQPAQO-UHFFFAOYSA-N 376.504 4.306 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3nnc(-c4cccs4)o3)sc2c1 36664649 WUSSCVDRHUNCMX-UHFFFAOYSA-N 388.499 4.447 0 40 GIAB C[C@@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)C1 36741212 NIUACUXDOIOPDD-HXOBKFHXSA-N 396.506 4.184 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCSc3ccc(C)cc3)CC2)cc1 39765950 DXCIEOONKZNQDA-UHFFFAOYSA-N 382.573 4.424 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N[C@H](C)CCc2ccc(O)cc2)n1 40104880 HXYJOAUTLYTZKT-OAHLLOKOSA-N 378.476 4.338 0 40 GIAB O=C(NCc1ccc(-n2cccn2)cc1)c1ncc(Cl)c(Cl)c1Cl 40106967 WDHICSUYECRFTI-UHFFFAOYSA-N 381.650 4.158 0 40 GIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccc(Cl)cc2)cc1 40143058 VMDWIWAYMPAWST-UHFFFAOYSA-N 394.924 4.126 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1 40157502 UBJLHGZJQZMQMW-UHFFFAOYSA-N 384.451 4.426 0 40 GIAB Cc1cc(NCC2(c3cccc(Br)c3)CCOCC2)nc(C)n1 52487316 VLNJQGOALKEYMT-UHFFFAOYSA-N 376.298 4.016 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3)CC2=O)cc1C 59227365 LOMLHTJSWGEILG-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CC(C)[C@H]1Nc2ccccc2C(=O)N1CCCC(=O)Nc1ccc2[nH]ccc2c1 62001570 PZPLYNLQPKTXCK-QFIPXVFZSA-N 390.487 4.437 0 40 GIAB biogenic Cc1cc(C(=O)N2CC[C@H](C)Sc3ccccc32)ccc1N1CCNC1=O 64786714 OLECBSHKULSVSC-HNNXBMFYSA-N 381.501 4.056 0 40 GIAB O=C(N[C@H]1CCCOc2ccccc21)N1CCC[C@@H]1c1cccc2c1OCCO2 67080793 RUXHQQTWDORNCH-RBUKOAKNSA-N 394.471 4.218 0 40 GIAB O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2sccc2C2CC2)CC1 67165486 SAIFFFQFDGPUDV-UHFFFAOYSA-N 392.883 4.016 0 40 GIAB CCN1c2ccccc2-c2nc(SCCc3ccccc3)ncc2S1(=O)=O 67260038 YQMGCWMUWTUTBZ-UHFFFAOYSA-N 397.525 4.007 0 40 GIAB C[C@@H]1c2cccn2CCN1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1 67646904 JWRMZPOYWIQTLM-OAHLLOKOSA-N 380.423 4.101 0 40 GIAB Clc1ccc(CN2CCN(CCCc3nc4ccccc4o3)CC2)s1 71817092 QMBPPBDJZNTAJE-UHFFFAOYSA-N 375.925 4.293 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4cnn(C)c4)C3)c2)c1 72354155 DCXNUZNRYDYKCL-NRFANRHFSA-N 388.515 4.043 0 40 GIAB COCCn1ccc2c(NC(=O)c3cccc(-n4nc(C)cc4C)c3)cccc21 72404499 YZQYVITWSLMVPT-UHFFFAOYSA-N 388.471 4.343 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2cc(F)ccc2F)C1=O 84387838 LALKSHJWFCJXHO-INIZCTEOSA-N 379.403 4.418 0 40 GIAB CCOc1ccccc1NC(=O)CN1CC=C(c2c[nH]c3ccccc23)CC1 89272059 CISYVJZAKRHZBP-UHFFFAOYSA-N 375.472 4.294 0 40 GIAB Cc1cc(CS(=O)(=O)N(C2CC2)[C@@H](C)c2cccc(C(F)(F)F)c2)no1 95398175 JBUAGNBFJITTCW-LBPRGKRZSA-N 388.411 4.057 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3ccc(C(=O)N(C)C)nc3C)sc2C)cc1 95947900 BLGYLNAMTHBUQQ-UHFFFAOYSA-N 394.500 4.084 0 40 GIAB CCCCN(CC)C(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1 96038096 BGFJDAMFEWSCPZ-UHFFFAOYSA-N 387.487 4.449 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccsc3)CC2)c2ccccc21)NC1CC1 96052974 XFXHJHKDGXEZGZ-SFHVURJKSA-N 380.557 4.438 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cnc2ccccc21 96096729 ZLPQQEDEIPSUPT-UHFFFAOYSA-N 396.903 4.438 0 40 GIAB COc1cc(/C=C(\Cl)c2nc(O)c3ccccc3n2)cc2sc(=O)oc12 96315805 DGVNDGZBMHSGFT-WDZFZDKYSA-N 386.816 4.249 0 40 GIAB CCc1c(C(=O)Nc2ccc(Cl)cc2)nnn1-c1ccc(OC(F)F)cc1 96318809 RRTCFOKBEWQMNJ-UHFFFAOYSA-N 392.793 4.337 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C(=O)N2CCCC[C@H]21 97944101 DTJNNWGZOCYSMQ-FQEVSTJZSA-N 381.451 4.179 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O 97985607 BIGPNYFRAVXBQE-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB Cc1nn(Cc2cccc3ccccc23)c(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101570354 VJIGQRABEQJKCK-YHDSQAASSA-N 397.478 4.013 0 40 GIAB COC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 103421162 BONJBCYYRMDBQY-QBFSEMIESA-N 379.437 4.113 0 40 GIAB CSCC[C@@H](NC(=O)Nc1cccc2ccccc12)c1nnc2ccccn12 105367812 UYBHNYZXTJMNPI-GOSISDBHSA-N 391.500 4.498 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)CC1 111895218 PXCHPIIUEGXDAZ-UHFFFAOYSA-N 379.548 4.307 0 40 GIAB CCOc1ccc(NC(=O)NC[C@@H]2CCCN2c2nc3ccccc3o2)cc1 206775870 RJTBTGGKMQXXPT-INIZCTEOSA-N 380.448 4.017 0 40 GIAB Cn1nc(CN(C2CCCC2)S(=O)(=O)/C=C/c2ccccc2)cc1C1CC1 217901494 XYTQVPSBQXYUKK-BUHFOSPRSA-N 385.533 4.043 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCCN1CCCc2ccccc21 219335887 OLIAVUDIRRWJKB-HSZRJFAPSA-N 380.532 4.420 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 222526555 NDOLYIOHIXFZOU-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 222998720 PXSCFYPXXCVKRQ-FQEVSTJZSA-N 385.504 4.227 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N[C@H](C)c1ccc3c(c1)CCCC3)CCCC2 223004824 XQZDMWCWVVMSFK-MRXNPFEDSA-N 399.556 4.492 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223178486 TVZZJMYXCHXZTK-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223283191 FSBIAXVVTLRFTH-GOSISDBHSA-N 384.495 4.010 0 40 GIAB CCC[C@@H](C)Nc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(C)cc1 223413009 SZSKYLWWSBUYAS-OAHLLOKOSA-N 390.505 4.183 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224077573 HBRIELWULBDZMD-LJQANCHMSA-N 398.572 4.358 0 40 GIAB CCOC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc2ccccc2c1 225042916 CFIOWGIPLFVYKB-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)cn1 225934213 AEURWSUKDISWLR-UHFFFAOYSA-N 378.859 4.419 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408547269 YBWINCOEHCRYNZ-UHFFFAOYSA-N 388.533 4.333 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)NC(=S)N1 408607493 SPOGHTBJIJCUKA-KRWDZBQOSA-N 390.892 4.344 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)c1 408628744 WVMFZBRRNHDCEU-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(C)cc3C)C2=O)cc1 408972541 DKWKEJRSADLNKK-WOJGMQOQSA-N 396.468 4.196 0 40 GIAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409176209 YSUGFADHCNUSQO-LDADJPATSA-N 396.468 4.069 0 40 GIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409244308 AXFKYWLGQGXMQF-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H](c1ccccc1)n1cccc1 524729158 GRDUXECVEAXMPW-ZRBLBEILSA-N 379.548 4.191 0 40 GIAB biogenic Cc1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3ccccn3)cs2)cc1 585294505 HENGOKDZSPNIAM-IBGZPJMESA-N 378.501 4.436 0 40 GIAB Cc1ccc(NC(=O)N2CC(CC3CC3)C2)cc1S(=O)(=O)Nc1ccccc1 621471914 FLZRVKWBFVTUAO-UHFFFAOYSA-N 399.516 4.060 0 40 GIAB Cn1ccnc(Oc2ccc(-c3ccc(OC[C@@H]4CCCCO4)cc3)cc2)c1=O 649437027 ZCFQMHNHVRLBGX-NRFANRHFSA-N 392.455 4.188 0 40 GIAB CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1 671597310 BJDSCCUZNVNQIG-QGZVFWFLSA-N 385.529 4.088 0 40 GIAB Cc1ccc2cc(CN(Cc3ccccc3)C(=O)C(F)(F)F)c(=O)[nH]c2c1C 1359463 KVHDATFVGSPBDV-UHFFFAOYSA-N 388.389 4.236 0 40 GIAB Nc1cc2c(cc1I)-c1ccc(Br)cc1C2 1699677 IDCGTXOQLKDMBT-UHFFFAOYSA-N 386.030 4.207 0 40 GIAB Clc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)n3nnnc3N2)cc1 2914687 WJCLOIRSJDGSMA-HUUCEWRRSA-N 390.672 4.235 0 40 GIAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(OC(F)F)cc1 3369841 MILADGXXMSGYOH-UHFFFAOYSA-N 396.393 4.324 0 40 GIAB O=C(COc1c(F)c(F)cc(F)c1F)Nc1ccc(Br)cc1 3425025 DJJOVVKZGLDFCX-UHFFFAOYSA-N 378.119 4.023 0 40 GIAB CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3546072 PFWOGKZAVJEOLD-LBPRGKRZSA-N 383.366 4.283 0 40 GIAB COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccnc2)cc1 4176583 GFIVKVYPDCTGDY-FYYLOGMGSA-N 387.439 4.341 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Cl 4177267 RCENQAPHURIXIP-LLVKDONJSA-N 392.908 4.094 0 40 GIAB CC(C)[C@H]1Cc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)CO1 4903790 RSWYAHGXUGTFCL-OAHLLOKOSA-N 386.542 4.461 0 40 GIAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CCCC[C@H]32)C(=O)C1 4914385 BPBLXNDMYVBBOJ-INIZCTEOSA-N 390.321 4.309 0 40 GIAB O=C(Nc1cccc(F)c1)NC1(C(=O)NCc2cccs2)CCCCC1 4981925 JOEWEXOGSJCBIS-UHFFFAOYSA-N 375.469 4.028 0 40 GIAB CC(=O)C[C@@]1(O)C(=O)N(CCCOc2cc(C)ccc2C(C)C)c2ccccc21 4987854 KVQFTENMLNDFIV-DEOSSOPVSA-N 395.499 4.101 0 40 GIAB Fc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 5123772 ACIXSJRURUMORF-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccccc2F)cc1OC 5256287 QVYPTOUXEJEDTL-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 5415864 DPSPPFUEFRRXDU-MOXGXCLJSA-N 392.467 4.336 0 40 GIAB Cc1ccc(-c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)n[nH]2)cc1 5827238 HEMRJMZNUIVYFU-UHFFFAOYSA-N 381.379 4.205 0 40 GIAB O=C(/C=C/c1ccc(Br)o1)OCC(=O)C12CC3CC(CC(C3)C1)C2 6066035 BBNHMUDWLUISHK-DUXPYHPUSA-N 393.277 4.384 0 40 GIAB COc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F 6210697 VWUXUXSZJLGFLF-WQLSENKSSA-N 378.762 4.270 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1Br 6275152 FXMBKKQDVGWXHL-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)n1 7007520 NDYRPAPXYQMTJI-UHFFFAOYSA-N 389.484 4.184 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccccc1Br 7686956 SWZVKKBUGYWYRE-HNNXBMFYSA-N 379.323 4.078 0 40 GIAB COc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C)cc1Br 7990137 MVBMPXMNYLQRJF-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)Oc1ccccc1 8090390 AROYGLKZISVXJC-INIZCTEOSA-N 396.516 4.477 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ncnc3sc(-c4ccccc4)cc23)cc1 8132326 NZVCFACIALRGMG-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1Br 8266129 QLYFLRGHBTURGC-UHFFFAOYSA-N 391.290 4.340 0 40 GIAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OC 8469797 AGTNILSDDNFECZ-UHFFFAOYSA-N 380.326 4.381 0 40 GIAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)CCCC1=O 8475184 KWYSAJLLDSWZGK-UHFFFAOYSA-N 391.254 4.090 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)NCc1ccccc1Cl 8515516 MPXGSFQFDQABSN-QGZVFWFLSA-N 385.920 4.403 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1 8768181 XAUZKXCEFGTJGW-CYBMUJFWSA-N 379.382 4.094 0 40 GIAB CCN(CC)CCNC(=O)Cc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 9144535 MQLSYKJCSZBGAV-UHFFFAOYSA-N 393.531 4.056 0 40 GIAB COc1cc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc(Cl)c1OC 9913244 RDOFTJIICPLIKT-CYBMUJFWSA-N 385.851 4.034 0 40 GIAB O=C(c1ccc(CN2CCCCC2)o1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12116073 FSDIDLVMMIDKCT-LJQANCHMSA-N 378.476 4.119 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21 12601335 DEJORUNXDLBBIO-AWEZNQCLSA-N 392.484 4.046 0 40 GIAB COc1ccc(-n2c(=S)n(CN3C[C@H](C)O[C@H](C)C3)c3ccccc32)cc1 12604227 AMZCUDRVXDREFM-IYBDPMFKSA-N 383.517 4.237 0 40 GIAB C[C@@H](Sc1ccc2c(c1)CCC2)C(=O)Nc1ccc(N2CCOCC2)cc1 12632682 MMMUSQHBPYFMOU-MRXNPFEDSA-N 382.529 4.131 0 40 GIAB COc1cccc(CNC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 12756654 ORDVWYFVRJRJRA-NRFANRHFSA-N 384.476 4.053 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCc3cccc(F)c32)CC1 12782630 SWHYLZMULSKGLF-VAWYXSNFSA-N 392.474 4.057 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(F)cc1 12900391 LMXUOLXJLZPTCW-UHFFFAOYSA-N 396.434 4.073 0 40 GIAB CC(C)c1ccc([C@@H](N[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 12903253 DQISDSMCHSLFEH-VFNWGFHPSA-N 394.519 4.294 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cc(C(C)(C)C)ccc1O 12908278 FXGOMOGKWDFCAD-UHFFFAOYSA-N 391.471 4.314 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H](C)c1ccccc1 12977142 AYGPWFZOEXILEP-CQSZACIVSA-N 383.879 4.119 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(C(C)C)cc1 12994315 AEWROTDTLKTSKX-UHFFFAOYSA-N 397.544 4.150 0 40 GIAB CCOc1ccc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)cc1OC 13494717 LIRSKJPBMOBBDT-UHFFFAOYSA-N 399.422 4.244 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3C(F)(F)F)c2C(N)=O)C1 14250121 XGDPROVQIWAMCU-SECBINFHSA-N 382.407 4.243 0 40 GIAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2cccc(C(C)=O)c2)cc1 15365099 VGMDUQPCTMCVMP-NRFANRHFSA-N 387.501 4.204 0 40 GIAB CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21 17289020 GQXMSVXCZNEHES-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB O=C(CCCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1 17362955 GYKKAGXUBOPDEN-UHFFFAOYSA-N 393.556 4.400 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C34CC5C[C@@H]3CCC[C@H]4C5)s2)cc1 18199325 FCIHQCFUYFRAMV-AQZMIJIOSA-N 383.517 4.292 0 40 GIAB C[C@@H](C(=O)N1CCC(c2ccc(Cc3ccccc3F)cn2)CC1)N1CCCC1 19687351 LOWKKUBADCNIAW-SFHVURJKSA-N 395.522 4.002 0 40 GIAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccccc1 19755809 XHJSZWNZXTWAKB-FQEVSTJZSA-N 392.503 4.281 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 20493520 YCDAKRUCVRFNQW-BBRMVZONSA-N 377.868 4.392 0 40 GIAB COc1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1OC 21954087 KNHDSAURLCBNQT-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1 22009147 XRVIWITUSCYCBU-XNTDXEJSSA-N 388.471 4.006 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 23140270 RSYYXDRDHJPVRY-LLVKDONJSA-N 375.400 4.096 0 40 GIAB CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1 28238372 XMCAGYSTZOQNQU-UHFFFAOYSA-N 387.867 4.309 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N(C)C)cc1 28289744 QRPLYYLUPULQKH-GOSISDBHSA-N 398.890 4.096 0 40 GIAB CCOc1ncccc1CNC(=O)c1cc(-c2ccccn2)nc2ccccc12 30309424 POTKDKJUXDHPJC-UHFFFAOYSA-N 384.439 4.021 0 40 GIAB Cc1ccc2cc(C(=O)OCC(=O)N(C)[C@H]3CCCc4ccccc43)[nH]c2c1 31448797 CQLNQSLDDGJSEZ-NRFANRHFSA-N 376.456 4.169 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1cc(C)cc(C)c1 31903373 UIVLXBZFBFQIKV-JOCHJYFZSA-N 377.488 4.416 0 40 GIAB O=C(c1ccccc1)[C@@H]([C@@H](Nc1ccccc1)c1ccccc1)N1CCOCC1 31962135 MCYZFIBTHIHJGW-BJKOFHAPSA-N 386.495 4.424 0 40 GIAB C[C@@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N(C)Cc1ccccc1 32666172 MIEUBBAXXWLTLI-QGZVFWFLSA-N 390.439 4.078 0 40 GIAB O=C(/C=C/c1cnn(-c2ccccc2)c1)NCc1csc(-c2ccccc2)n1 32904428 ZWJNOQOVTQGKKH-VAWYXSNFSA-N 386.480 4.325 0 40 GIAB COc1cccc(-c2csc(-c3nnn(-c4ccc(C)c(C)c4)c3N)n2)c1 33265157 UWTYCENHSQERGE-UHFFFAOYSA-N 377.473 4.265 0 40 GIAB COc1cccc(-c2nc(CC(=O)Nc3cc(Cl)cc(Cl)c3)no2)c1 34791748 YVIYZRRTXQYQMQ-UHFFFAOYSA-N 378.215 4.233 0 40 GIAB O=C(Cc1ccccc1Cl)NC[C@@H](c1ccccc1Cl)N1CCCC1 36350642 IWGXDIDEUPTEAU-IBGZPJMESA-N 377.315 4.489 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)Cc1cnn(-c2ccccc2)c1 39548398 STEZTWBZBFOZNC-OAHLLOKOSA-N 376.485 4.244 0 40 GIAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1csc2c1CCCC2 40142727 HICWBGCBSQVRPW-UHFFFAOYSA-N 396.434 4.480 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CNc2nc3ccccc3nc2Cl)CC1 40434725 DZKBAYXWIGPXRR-UHFFFAOYSA-N 376.888 4.342 0 40 GIAB COc1cc2c(cc1OC)CN([C@H](C)c1nc(-c3ccc(C)c(F)c3)no1)CC2 42293101 AIGPGGZSARNPSZ-CQSZACIVSA-N 397.450 4.321 0 40 GIAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)CC(C)C 45890786 GJZOORITGBHSOB-UHFFFAOYSA-N 378.108 4.395 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 48364870 VSZSNNXAUKSTIO-UZLBHIALSA-N 396.491 4.051 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)NC(C)(C)c3noc(C(C)(C)C)n3)s2)o1 63957929 PGBAVRWDYMVVRO-UHFFFAOYSA-N 388.493 4.366 0 40 GIAB O=C(Nc1ccc(Sc2nncs2)cc1)c1ccccc1-n1cccn1 65626907 QACFEAQMQXAEGI-UHFFFAOYSA-N 379.470 4.127 0 40 GIAB Cc1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c(C)n1-c1cccnc1 71837474 IFTJOJWRIWFRRI-UHFFFAOYSA-N 398.846 4.366 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 71844423 LFUCUSJMOHDMJU-YADHBBJMSA-N 378.516 4.218 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccccc4F)ccn3n2)cc1Cl 72329618 FOFGSCKEDNMRKG-UHFFFAOYSA-N 397.837 4.403 0 40 GIAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)c1 72349481 BTVVCMGMXLHOSP-OAQYLSRUSA-N 385.511 4.325 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)s1 78939095 AWANIMWGGVZERK-CHWSQXEVSA-N 382.530 4.074 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)c2ccccc2Br)cc1 79026629 LZBWMOIUSJWSRB-ZDUSSCGKSA-N 384.277 4.434 0 40 GIAB COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)c1 89469756 LDLVUMREGGEZRI-QFIPXVFZSA-N 392.480 4.235 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 95482501 DNQIQBXMJJFGAV-SFHVURJKSA-N 379.460 4.136 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)c1 95992932 NRZGVSFHRZVQTF-VXGBXAGGSA-N 395.684 4.026 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)Nc1cccnc1)n2C(=O)N(C)C 96037367 ATETZIGHXCOUEV-UHFFFAOYSA-N 389.459 4.354 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)c3ccccc3SC(F)F)cc2C1 96103686 RHYWBTKPULIHJD-UHFFFAOYSA-N 392.427 4.378 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)c1 136689167 IRCAHNQMDNYJAC-DQLDELGASA-N 388.467 4.257 0 40 GIAB Cc1ccccc1[C@@H]1CCN(S(=O)(=O)c2cccc3cccnc23)CCS1 219301814 QZXQFSSQARQXDM-IBGZPJMESA-N 398.553 4.412 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219333946 VAJUFHRIKZPBMT-SFHVURJKSA-N 399.878 4.481 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219335243 IAMKGFSWWWMUCI-INIZCTEOSA-N 385.489 4.231 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1cccc(C)c1 222748115 ZSYSUHBBMVJDQK-UHFFFAOYSA-N 387.530 4.388 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccnc2)c1C 222864167 DNDHOXDIPPNZAJ-RTWAWAEBSA-N 391.544 4.267 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 223467430 YJVPHLBQLKGVQR-QGZVFWFLSA-N 398.934 4.335 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 223807480 QWYBHXPVVDPEER-SFHVURJKSA-N 396.506 4.153 0 40 GIAB CCCCOCc1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ccc1OC 224439663 WEPXPHNTZGVUQB-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)cc1 225121727 DPDZJLQBSQQTBV-SFHVURJKSA-N 384.501 4.441 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225192012 PZCGCTBMCPRTGJ-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)cc1C 225248055 PLBPNQGJPOBESE-SFHVURJKSA-N 395.908 4.173 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2ccccc2OCC)cc1Cl 225443324 UDBSTWSZRLXKGA-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 225574141 QPCABTPSXCLVRU-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1cncc(-c2cccs2)c1 225665563 ANKZLTMYADVBTG-UHFFFAOYSA-N 387.302 4.432 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c1 225675015 YGMNZVSZMIEDGB-QGZVFWFLSA-N 384.501 4.370 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1 225920461 ATITURSBOXWETC-UHFFFAOYSA-N 395.377 4.404 0 40 GIAB CCOc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@@H]21 227486955 SPWLJJVRGBVSOT-REWPJTCUSA-N 387.439 4.428 0 40 GIAB O=C1N(CC2CCC2)CC[C@]12CN(CC1CCCCC1)C[C@@H]2c1nccs1 306126721 FDGVIMMZGCUODC-DENIHFKCSA-N 387.593 4.141 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1 408628420 SUBYUDVFBPTYPL-QPJJXVBHSA-N 397.283 4.234 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)ccc1C 409412076 QUZJRFHTQHGTQE-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB O=C(O)C[C@@H]1CCN(C2CCC(F)(F)CC2)C[C@@H]1Cc1nc2ccccc2[nH]1 514288884 GOMHTPLPWCVBEK-GJZGRUSLSA-N 391.462 4.096 0 40 GIAB biogenic,in-vitro Cc1ccc(-c2c[nH]cc2C(=O)N2CCC([C@@](C)(O)C(F)(F)F)CC2)s1 547654886 WZIIXYNVXGMPKW-QGZVFWFLSA-N 386.439 4.217 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@H]1CCc2cccc(O)c21 551479369 QHIJNQSBSPSUGJ-FDDCHVKYSA-N 383.451 4.204 0 40 GIAB O=C(O)[C@H](c1cccnc1)N1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1 566361347 IKLLULXURBESBB-YOEHRIQHSA-N 381.259 4.058 0 40 GIAB Cc1cc2cc(NC(=O)N3CC[C@@]4(CC(=O)c5ccccc5O4)C3)ccc2[nH]1 572737633 WTDVYCUPNTWFLX-JOCHJYFZSA-N 375.428 4.118 0 40 GIAB CN1CCCCN(C(=O)C(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550575 CGKCFGFEXHMPIH-QUCCMNQESA-N 386.536 4.117 0 40 GIAB CCN1CCCCCCN[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643569321 CCPFBLUFFTVKFL-NRFANRHFSA-N 380.532 4.302 0 40 GIAB Cc1cc(C(=O)N2CCc3ccc(Cl)cc3[C@H](C)C2)nc(C(F)(F)F)n1 650525219 LXGTUMPRRJYFLM-SNVBAGLBSA-N 383.801 4.259 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(Cl)cc(Cl)c1 1635094063 SCGQSFVKBCYIOV-UHFFFAOYSA-N 395.677 4.404 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2ccc(-c3cccc(F)c3)cc2)OC2(CCOCC2)C1 1848354362 UMKLQZPINVSERH-FGZHOGPDSA-N 383.463 4.398 0 40 GIAB O=C(CCCC1CCCCC1)N1CCC[C@]2(C1)CN(c1ccccc1)C(=O)CO2 2037977803 KKZWUAVSZMDMQW-DEOSSOPVSA-N 398.547 4.162 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccc(O)cc1 907371 DRVVZOCTMSFHHZ-OAHLLOKOSA-N 396.516 4.407 0 40 GIAB COc1ccc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)CCCC4)c1 1010359 GMZAMBMPZOGSSI-UHFFFAOYSA-N 383.473 4.027 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1 1223321 BLNVPVBRBVPWPF-UHFFFAOYSA-N 391.452 4.480 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 1364543 ZBOHWGYZXMGCFX-UHFFFAOYSA-N 378.501 4.243 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc2c1CC[C@H](C)C2 1940224 UWIRUBKZGVKWII-ZDUSSCGKSA-N 387.501 4.376 0 40 GIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 2255179 RBUKDFCTRIWHNM-BLLLJJGKSA-N 390.530 4.009 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cccc(C)c1 2315965 OPHUBIKBUGDRBT-UHFFFAOYSA-N 387.233 4.278 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C1(c2ccc(C)cc2)CC1 2395874 MQDUBFTYUZLGBE-UHFFFAOYSA-N 392.455 4.332 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 2660676 MUSCRKPHHSTUJF-UHFFFAOYSA-N 379.481 4.251 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CCCO2)c1 2660868 FSZDQTFPQBDBJJ-MRXNPFEDSA-N 378.350 4.075 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc1C 3282350 QPZWXZRZFQTZIU-UHFFFAOYSA-N 398.557 4.350 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1 3348724 AAJIOFUVLXKEJB-UHFFFAOYSA-N 388.423 4.428 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C 3456087 MHTRURIKBXQYST-UHFFFAOYSA-N 394.518 4.279 0 40 GIAB CC1(C)O[C@@](C)(C(O)(Cc2ccccc2)Cc2ccccc2)CC[C@@H]1C(=O)O 3845838 GBHMCKICCNQKAV-NFBKMPQASA-N 382.500 4.251 0 40 GIAB biogenic O=C(C1CCCCC1)N1CCN=C1SCc1ccc(Br)cc1 4119982 VIVJKXNZWUKDRF-UHFFFAOYSA-N 381.339 4.461 0 40 GIAB O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCc2ccccc21 4356407 VMMFCQPGOLBILX-UHFFFAOYSA-N 379.460 4.354 0 40 GIAB CC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1 4359374 FEGOYDKQAMEBLZ-UHFFFAOYSA-N 395.528 4.324 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc2ccccc2c1 4384169 DACKWMFOOZLZRR-UHFFFAOYSA-N 387.464 4.321 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871070 ORLWVQLWKYVYNX-CRAIPNDOSA-N 392.455 4.347 0 40 GIAB CC1=C(C(=O)OC(C)(C)C)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 5416051 OKGSJIQKVRPOOR-IBGZPJMESA-N 380.444 4.449 0 40 GIAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2 5437645 PXZPJWRQTHPEAL-JKSUJKDBSA-N 391.496 4.228 0 40 GIAB biogenic,in-vitro COc1ccc(N2C(=O)/C(=C/NCc3ccccc3)c3ccccc3C2=O)cc1 5578719 YJMJNNYNNJJRNO-CJLVFECKSA-N 384.435 4.013 0 40 GIAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 5797964 YZGDSSRFWHPIQL-LJQANCHMSA-N 392.377 4.071 0 40 GIAB CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccc(OC)cc1 5850645 GNYBDNNGRGMJQB-UHFFFAOYSA-N 393.512 4.437 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1cccc(C(F)(F)F)c1 5938616 BHRKRLUOLOJQQD-VIFPVBQESA-N 383.351 4.468 0 40 GIAB CC(=O)c1ccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)cc1 5943956 NHPJWMGWHPZCAN-UHFFFAOYSA-N 399.244 4.058 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Cc2ccccc2)[C@@H]1C 6049463 UDCVNMWZMLUMEY-HMFYCAOWSA-N 379.500 4.375 0 40 GIAB COc1ccc2oc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(C)c2c1 6607697 YVPJIXXVMIJHDJ-UHFFFAOYSA-N 384.863 4.366 0 40 GIAB CC[C@@H](CNC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1 7131449 XJJBUFGAGSFLKY-IRXDYDNUSA-N 379.456 4.179 0 40 GIAB Clc1ccc(/C=C/CNCCCSc2nnnn2-c2ccccc2)cc1 7541418 NACITKBIKLAARE-GQCTYLIASA-N 385.924 4.101 0 40 GIAB COc1ccccc1CNC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 7779117 ZPPVKKGSKMAETB-VAWYXSNFSA-N 399.853 4.311 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(F)c1 8310435 MUVQOKQZBUNZGE-IBGZPJMESA-N 384.451 4.071 0 40 GIAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1 8392368 MFNCXKOJCMBFTR-LBPRGKRZSA-N 388.880 4.049 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)c1 8558631 LOJASSNZNRKPGK-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB O=C(NCc1ccccc1)c1cccc(OCc2nnc(-c3ccccc3)o2)c1 8850544 DCOSTGMSOSLRLC-UHFFFAOYSA-N 385.423 4.246 0 40 GIAB COc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1 9164688 DDZMYESMIKLVGW-UHFFFAOYSA-N 375.837 4.031 0 40 GIAB C[C@]12C(=O)N(c3ccccc3O)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9203295 XTKSKFBQGXFLTL-BBLPBDBVSA-N 381.431 4.179 0 40 GIAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccc2)c2ccccc21 9289212 VPGWXYXTTQKRFQ-XMMPIXPASA-N 395.462 4.362 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2coc3c(C)c(C)ccc23)N(C)C)cc1 9457635 ZPNCTBMEDWFYIJ-OAQYLSRUSA-N 380.488 4.020 0 40 GIAB O=C1CCCN1c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 9530990 SIKVFPSHBBHNAU-GOSISDBHSA-N 391.496 4.400 0 40 GIAB CC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 10035937 KYBRAAHFNVQRGW-QFIPXVFZSA-N 383.511 4.487 0 40 GIAB CC(=O)Nc1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl 10944484 YMVCYHFHJOPLBB-VIFPVBQESA-N 390.896 4.386 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)c3cccs3)nn2)c1 11739362 SPEIQGPUJBBOGY-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CCCCCc1nc2ccccc2n1CC(=O)N[C@H](C)c1ccc2c(c1)OCO2 12525104 RGROFROGZRXOQD-MRXNPFEDSA-N 393.487 4.375 0 40 GIAB C[C@H](Sc1n[nH]c(/C=C/c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1 12878894 BLUKMQYGIQTQGQ-YLSINNKHSA-N 375.457 4.065 0 40 GIAB COc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc4nccnc4c3)C2)c1 13683039 JJADCGGJSXCHCX-OAQYLSRUSA-N 398.422 4.223 0 40 GIAB CCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1 16733884 RGMDYHMBVUYCPC-GOSISDBHSA-N 376.522 4.000 0 40 GIAB CCc1ccc(-n2c(N)c(C(=O)NCc3ccc(OC)cc3)sc2=S)cc1 16742367 UPSCJDYHSHGKJX-UHFFFAOYSA-N 399.541 4.351 0 40 GIAB COc1ccc(C)cc1CC(=O)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21 19133070 VDMMNIFVTVHYFL-TZBSWOFLSA-N 392.543 4.073 0 40 GIAB COc1ccc([C@H]2N[C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)cc1 19216081 AXNZSHWNQJYVGA-ZJSXRUAMSA-N 390.483 4.392 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)C1 19579728 YNUKWVNNCMYFRG-HSZRJFAPSA-N 396.556 4.065 0 40 GIAB COc1ccc2cnc(C3CCN(CC(=O)c4cccnc4)CC3)cc2c1C 19582772 QIFMSCWGDLDWQF-UHFFFAOYSA-N 375.472 4.009 0 40 GIAB COc1cc(C)ccc1CN1CC[C@H](c2cc(COc3ccccc3F)[nH]n2)C1 19704356 GWUDVLUEXGNRQO-KRWDZBQOSA-N 395.478 4.434 0 40 GIAB COc1cccc(NC(=O)c2nnc3c(-c4ccc(Cl)cc4)cnn3c2C)c1 19817089 ALPFBTPKZDDLPU-UHFFFAOYSA-N 393.834 4.014 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CCc1ccccc1F)CO2 19890894 UGBZCHLYDRPEDO-UHFFFAOYSA-N 379.431 4.124 0 40 GIAB COc1cc(NC(=O)COc2cc(C)cc(C)c2)ccc1-c1ccc(CO)o1 20144099 ZETHATRCDDEBDY-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(CCc1ccc(OC)cc1)CO3 20411941 FNNPYLJMZWDZIB-UHFFFAOYSA-N 393.483 4.457 0 40 GIAB CN(Cc1ccccc1Br)C(=O)CSc1nc2ccccc2[nH]1 21232717 KJUBXBMDGIIHBT-UHFFFAOYSA-N 390.306 4.076 0 40 GIAB O[C@@]1(c2ccccc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 22408023 SFCPJVKHYDLSOO-HXUWFJFHSA-N 386.313 4.099 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 22519699 UFBQVZWQYYLIRQ-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 22802649 HGYLIOFBWRZKMI-CQSZACIVSA-N 388.924 4.330 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccccc1F 22907747 RQVZROCCDDLBOL-FQEVSTJZSA-N 380.488 4.417 0 40 GIAB O=C(Nc1cccs1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 23145133 LSPOXAPSDNSBCA-UHFFFAOYSA-N 384.530 4.221 0 40 GIAB COc1cc2c(cc1OC)CN([C@H](C)c1nnc(-c3ccc(F)cc3)o1)CC2 23873120 BBDOQVFRCMJKKP-CYBMUJFWSA-N 383.423 4.012 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cnc3c(cnn3C(C)C)c2)c(OC)c1 25991283 FTBICHBTNBJNQK-LJQANCHMSA-N 394.475 4.007 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)C1(c2ccc(Br)cc2)CCC1 26302703 LUEKAMGJIIHSPK-UHFFFAOYSA-N 398.304 4.106 0 40 GIAB O[C@@](c1ccccc1)(c1ccc(F)cc1)[C@H](c1ccccc1)N1CCOCC1 26568980 HLARMCFCXXGSBI-ZEQRLZLVSA-N 377.459 4.135 0 40 GIAB CC(=O)c1ccc(SCC(=O)Nc2cnc3c(cnn3C(C)C)c2)c(F)c1 27023160 DJUPUXJPLGHTCU-UHFFFAOYSA-N 386.452 4.085 0 40 GIAB CCCCc1ccc2nc(NC(=O)c3ccc4c(c3)OCC(=O)N4)sc2c1 28847023 DGBKSVVTUMVNSJ-UHFFFAOYSA-N 381.457 4.222 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCn2c1nc1ccccc12 30604397 WEDHVQHNVOEZKE-UHFFFAOYSA-N 392.459 4.192 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1 32401785 CTJWKNKBUUVODX-VXGBXAGGSA-N 387.530 4.176 0 40 GIAB CCOc1ccc(OC(=O)c2nccnc2-c2nc3ccccc3s2)cc1 32744467 YOSPMTOZWQXNQB-UHFFFAOYSA-N 377.425 4.371 0 40 GIAB COc1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2CCCC3)c1 35311988 GHFLYTSZJMJGOT-OAQYLSRUSA-N 393.487 4.209 0 40 GIAB Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1 35312575 UDMZRMFMDPWILI-UHFFFAOYSA-N 389.480 4.136 0 40 GIAB CCC(CC)C(=O)Nc1ccc(SCc2cc(=O)n3oc(C)cc3n2)cc1 35429504 WZTPLXRXLKMFHZ-UHFFFAOYSA-N 385.489 4.263 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)sc2C1 36634497 HLDWTBHJEUCNTM-SNVBAGLBSA-N 378.881 4.335 0 40 GIAB Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)on2)cc1 40088092 QDIOJHUAQWXFCR-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB COc1ccc(OC)c([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c1 40309343 KXJPVJFYQAFYLD-MRXNPFEDSA-N 392.411 4.316 0 40 GIAB biogenic Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c1ccc(F)cc1F 69230827 QJEOURIALAUIGQ-FOIQADDNSA-N 388.458 4.295 0 40 GIAB O=C(NCc1ccc(O)cc1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 69351084 GEKOLOUQZUVASH-UHFFFAOYSA-N 393.830 4.421 0 40 GIAB CC(C)(C)c1csc(NC(=O)c2cnc3scc(C(C)(C)C)n3c2=O)n1 79491058 HLUKKKKHLOTAST-UHFFFAOYSA-N 390.534 4.060 0 40 GIAB CCOc1cc(C=O)ccc1OCc1nc(-c2cccc(OC(F)F)c2)no1 89263036 NUBPZHQFXZJDQR-UHFFFAOYSA-N 390.342 4.128 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN1C1CC(c2ccc(F)cc2)C1 95457114 MQXDBTZIGDWGHF-CNBHCMJISA-N 382.479 4.492 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1nc(-c2ccccc2)no1 95482249 CQOJRSHQNIMFKG-OAHLLOKOSA-N 379.460 4.118 0 40 GIAB COC1CCN(c2ccc(NC(=O)c3cccc4ccc(C)nc34)cc2)CC1 96104491 NGZLQNHLBCHGBN-UHFFFAOYSA-N 375.472 4.411 0 40 GIAB Cc1c(CN2CCSCC2)cccc1NC(=O)c1cccnc1C(F)(F)F 97230394 VTIHLXMCHFEDBB-UHFFFAOYSA-N 395.450 4.210 0 40 GIAB CC(C)Oc1ccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)cc1 100787037 AKSNMJAVTYUDRO-KRWDZBQOSA-N 388.261 4.283 0 40 GIAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ncc(C(F)(F)F)cc1Cl 102404653 YFBJZLQQCXOVNE-GARJFASQSA-N 390.789 4.062 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 103579752 NMPHQVOJZWFKIW-WSUXWNOTSA-N 386.967 4.345 0 40 GIAB CNc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)ccn1 141577594 UPQHILVMHLHNQT-IBGZPJMESA-N 386.927 4.124 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220530450 HFVRVZCWLOUTQI-KRWDZBQOSA-N 394.924 4.140 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCCOC(C)C)c1ccccc1 223341007 NZAWBELBRULHAR-QHCPKHFHSA-N 396.531 4.098 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223547140 RJDOJKWSWZZGFP-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 223551802 IGCOEVGILABFCW-OAQYLSRUSA-N 394.559 4.222 0 40 GIAB CCc1cc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)ccc1OC 223687568 RLOWVCMXFCOOKE-UHFFFAOYSA-N 375.490 4.380 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224211418 RCWFBWBOOIZQSN-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB CCOc1cccc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1 225440681 PBMAALXGANKOTF-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)ccc2c1 225525863 GNTABLIVLXYSBI-UHFFFAOYSA-N 377.849 4.311 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225555024 OKSGSZKORGSLRZ-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB CCc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225696038 AWMVTVRYBMAXNT-HXUWFJFHSA-N 394.559 4.166 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225721288 PUAFJYXAMFSWBC-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB CC[C@@H](NC(=O)COc1cccc(C(F)(F)F)c1)c1ccc(OC)c(OC)c1 225814313 AKZKUANUOSBRAZ-MRXNPFEDSA-N 397.393 4.369 0 40 GIAB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccccc2F)OC1 225920178 ZXNBQEFLNBMYIS-UHFFFAOYSA-N 399.340 4.415 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc2nc(-c3cc(OC)cc(OC)c3)oc2c1 226284097 MWIKKXVMQLDJKL-UHFFFAOYSA-N 394.349 4.427 0 40 GIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 226306606 GZRXOTJPQBWZBY-OAHLLOKOSA-N 383.469 4.023 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccnc(OC2CCOCC2)c1 253401962 NUPOSRBTTFWWCW-UHFFFAOYSA-N 389.864 4.155 0 40 GIAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CC2)CC1 257330886 XQKMCVBRDIMZQP-UHFFFAOYSA-N 390.527 4.051 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(C(=O)c3ccoc3)CC1)Oc1ccccc1-2 306135462 ORMVXKSLHQHRHB-UHFFFAOYSA-N 391.471 4.323 0 40 GIAB CN1CCN(C(=S)c2ccc(OCc3ccccc3Cl)c(Cl)c2)CC1 408575938 OWYMUFNMUJXOTQ-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB O=C(c1csc(-c2cccc3ccccc23)n1)N1CCN2CCCC[C@@H]2C1 538698269 IHRPNUOICWEVDA-QGZVFWFLSA-N 377.513 4.274 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2cncc(-c3ccoc3)c2)c1 575620102 KMVXPBOOCLMUOR-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB CCc1nc(C)c([C@H](C)N(C)C(=O)c2ccnc(-c3ccccc3)c2N)s1 585080842 XOWSCXDRPLYQGO-AWEZNQCLSA-N 380.517 4.491 0 40 GIAB COC[C@H]1CN(Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 585102929 JCNNIIRSHQPHQT-LJQANCHMSA-N 376.591 4.170 0 40 GIAB CCC[C@H](NC(=O)c1ccccc1)c1noc([C@]2(C)COc3ccccc3O2)n1 624540652 OGOHTAANRCTHOM-AOMKIAJQSA-N 393.443 4.027 0 40 GIAB Fc1ccc(N2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1 2449935 VYKVKXSFYUEJNC-UHFFFAOYSA-N 381.842 4.230 0 40 GIAB Cc1cccc(C(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 790391 MQNAOUKEVYYAAK-UHFFFAOYSA-N 397.478 4.383 0 40 GIAB CC(C)c1ccccc1OC[C@@H](O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 8150742 UTUASHKNRICHSN-PZJWPPBQSA-N 397.515 4.158 0 40 GIAB CCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC 4000039 OIUWVTUXGAPAAE-BYUVYSIJSA-N 392.499 4.121 0 40 GIAB biogenic CCCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-n1cccc1 4518532 YSSXYXXZRIJYEX-UHFFFAOYSA-N 389.912 4.036 0 40 GIAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCC(=O)O[C@@H](C)CC[C@H]1CCCO1 4684163 WTKXGQXWHJXYJA-LWYYNNOASA-N 398.540 4.329 0 40 GIAB Cc1ccc(/C=C\C(=O)NCCCCNC(=O)/C=C/c2ccc(C)cc2)cc1 4963704 IERBFMHXMZZBEY-VCFJNTAESA-N 376.500 4.043 0 40 GIAB CCCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(Cl)c3C)n2)cc1 4973937 DKORBVWBQOQYEO-UHFFFAOYSA-N 399.882 4.120 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1C 7881470 QFRCVFNXEMRGBE-KRWDZBQOSA-N 399.874 4.044 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc(C)c1Br 7881845 CNUZYWJQOPVOKE-CQSZACIVSA-N 387.277 4.058 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 32744917 ZDKVPNOQJBBTJK-LJQANCHMSA-N 396.512 4.497 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1cccc(C(F)(F)F)c1 8349343 RGDUUZPLIJCOED-CQSZACIVSA-N 388.393 4.048 0 40 GIAB COc1cc(SC)ccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 2648988 GECNERYGJMULEH-UHFFFAOYSA-N 390.848 4.478 0 40 GIAB C[C@H]1CCCCN1C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12 2627068 VSXSMPIYYHLWNR-ZDUSSCGKSA-N 385.464 4.277 0 40 GIAB Cc1nn(C)c2ncc(C(=O)N(Cc3cccs3)Cc3cccs3)cc12 24468402 BFIJZOYVRIHJOY-UHFFFAOYSA-N 382.514 4.242 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)/C=C/c1ccccc1 20153715 RQBSZYKXVVILHY-XYOKQWHBSA-N 392.480 4.274 0 40 GIAB O=C(NCc1nc(-c2ccc(C(F)(F)F)cn2)no1)Nc1ccc(Cl)cc1 91694967 PJMSOOMOKXCHLI-UHFFFAOYSA-N 397.744 4.126 0 40 GIAB C[C@H](c1nnc(SCC(=O)C(C)(C)C)n1-c1ccc(Cl)cc1)N(C)C 22561373 PUXGSMOTSOAVIF-GFCCVEGCSA-N 380.945 4.251 0 40 GIAB COc1cccc(CN2CCN(Cc3csc(-c4cccc(C)c4)n3)CC2)c1 23095771 IIVLWNZTQFNWME-UHFFFAOYSA-N 393.556 4.445 0 40 GIAB CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1 988036 GGDMMKSXIHUIQI-UHFFFAOYSA-N 383.245 4.377 0 40 GIAB Fc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1 20120945 CWZVBGKISLFJKT-JOCHJYFZSA-N 391.494 4.465 0 40 GIAB C[C@H](NCc1ccc(-c2nc3ccccc3s2)o1)[C@@H](O)c1ccc(O)cc1 23935777 QTHMKDAEOJUAAD-RNODOKPDSA-N 380.469 4.474 0 40 GIAB COc1ccccc1N/C=C1\C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21 101189238 RYGZXKUDGWVEAW-RGEXLXHISA-N 388.398 4.474 0 40 GIAB CCNc1nc(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nc2ccccc12 24504265 CLVPBSNVFCUTMC-YJBOKZPZSA-N 384.549 4.335 0 40 GIAB CCCN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)CC1 58157231 NUSCRDPGTDPQHA-UHFFFAOYSA-N 388.515 4.016 0 40 GIAB O=C1Nc2ccccc2C[C@H]1CCC(=O)N1CCC[C@H]1Cc1ccccc1Cl 55525404 MYLXRDMKBRATMA-MOPGFXCFSA-N 396.918 4.465 0 40 GIAB COc1ccccc1N1CCN([C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)CC1 58018541 BDYRCKMYKSDZAP-HNNXBMFYSA-N 398.894 4.282 0 40 GIAB Cc1cccc(C)c1-n1c(-c2ccccc2)cnc1SCCS(C)(=O)=O 58377241 PYAVLQSXBXDCAT-UHFFFAOYSA-N 386.542 4.293 0 40 GIAB CC(C)c1ccc(N2C(=O)CS[C@]23C(=O)N2CCCc4cccc3c42)cc1 2221739 AKVHOLZGKSYNKZ-JOCHJYFZSA-N 378.497 4.036 0 40 GIAB CN(Cc1ccccc1)C(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 3306055 VGDQZOPPERGSJH-UHFFFAOYSA-N 399.446 4.497 0 40 GIAB COc1cccc(/C=C(/C(=O)OCC(=O)N2CCCCCC2)c2ccccc2)c1 3465194 NQMNIVLLOGRYJZ-OQKWZONESA-N 393.483 4.182 0 40 GIAB O=C(CCSCc1nc(-c2cccc(Cl)c2)no1)NC1CCCCC1 12948093 MVKWACFLAWLAIG-UHFFFAOYSA-N 379.913 4.462 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CN3CCC[C@H]3c3cccn3C)c2)cs1 12981804 PBYBQORGZZJBBL-FQEVSTJZSA-N 380.517 4.233 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1C 22606238 KUAVOMVNNGLXKR-HNNXBMFYSA-N 395.528 4.051 0 40 GIAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCCCC1 408973961 RSSLPUWSZRVNGM-QHCPKHFHSA-N 394.540 4.129 0 40 GIAB CCOc1cccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)c1 4295205 LBSADOLRSAPMPU-UHFFFAOYSA-N 386.864 4.484 0 40 GIAB aggregator CCCC(=O)Nc1cccc(C(=O)Nc2nnc(CCc3ccccc3)s2)c1 28250634 MVDKGFBHEFALJX-UHFFFAOYSA-N 394.500 4.314 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccc(F)cc1 22075266 MAVDRGTUKJIOED-NRFANRHFSA-N 381.447 4.237 0 40 GIAB Cc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2cc1Br 8656802 LELVUVKJWKFGMX-UHFFFAOYSA-N 380.242 4.143 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(Br)c1 4539727 ANNOQZCQQXUJKW-UHFFFAOYSA-N 384.277 4.182 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 5415854 DPSPPFUEFRRXDU-XFQXTVEOSA-N 392.467 4.336 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)n[nH]2)cc1 14262691 XAQTUYCNHJCRJC-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc2c(c1)OCCO2 6608362 WCORFFMBCXCJQR-UHFFFAOYSA-N 397.456 4.002 0 40 GIAB COc1ccc2cc(C(=O)NCc3ccccc3CN3CCCC3)c(C)nc2c1 8726678 FSDYXQXORROWKD-UHFFFAOYSA-N 389.499 4.078 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 6843277 MTPQURXNLDOLLQ-GOSISDBHSA-N 396.491 4.341 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccc(C)cc2C)[C@H](c2ccco2)C1=O 15412945 MLSGEXISGBTQET-JOCHJYFZSA-N 390.439 4.026 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3sc(-c4ccncc4)nc3C)CC2)c(C)c1 71284945 OSBCGCMOFQSOHU-UHFFFAOYSA-N 392.528 4.093 0 40 GIAB COc1ccc(-c2nc(CNC(=O)[C@@H](C)Oc3ccc(F)cc3)cs2)cc1 15832696 CRFVTVRVXWWCJE-CYBMUJFWSA-N 386.448 4.042 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)c(OC)c1 15829357 CDLFOHIDVLURIR-SFHVURJKSA-N 375.852 4.100 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Cl)cc1F 7698935 BTCBJAZKFAJMAQ-UHFFFAOYSA-N 398.821 4.312 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)c1 7779345 BFEGOMQYXZUDKH-UHFFFAOYSA-N 398.358 4.196 0 40 GIAB CN1CCN(C(=S)c2cccc(OCc3c(Cl)cccc3Cl)c2)CC1 408572622 HKRMLRVVQKSDHY-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@H]3c3cccc(OC)c3)sc2c1 19927505 TWIUWFULDOCRTK-SFHVURJKSA-N 386.498 4.482 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4cccc(C)c4)c3C2)cc1OC 20632905 SXTRCRMLFXEGCK-KRWDZBQOSA-N 376.456 4.419 0 40 GIAB COc1c(C)cnc(CNC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)c1C 84258085 FPGUCPJZUGKHQJ-UHFFFAOYSA-N 392.503 4.278 0 40 GIAB CN(Cc1cccc2ccccc12)C(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 95400093 VNAILGJWTVLJJJ-HSZRJFAPSA-N 388.511 4.089 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1ccco1)c1ccccn1 95400383 LJESFIJQQCKOMU-UHFFFAOYSA-N 382.363 4.089 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc4ccn(C)c4c3)ccc2n1CCCN(C)C 95473471 IBBINRTYYQFMJK-UHFFFAOYSA-N 389.503 4.040 0 40 GIAB Cc1nn(Cc2ccc(C(=O)NC3CCCCC3)cc2)c(C)c1Br 27970076 UXUXZNCAKLCUGN-UHFFFAOYSA-N 390.325 4.373 0 40 GIAB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21 20671438 ZKRFGEXFYBGUOD-AWEZNQCLSA-N 392.821 4.497 0 40 GIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc(Cl)cc2)n1C 409340014 ORDDUECUBPBRNP-CYBMUJFWSA-N 386.908 4.252 0 40 GIAB CC[C@H](C)[C@H](NC(=O)NCCc1ccc(OC)cc1)c1nc2ccccc2[nH]1 524735525 HVWPIHQOZGVLLB-YWZLYKJASA-N 380.492 4.201 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)C[C@H](C)c2ccccc2)on1 72395076 MANJAOQJUMFZAT-KUWBRRTOSA-N 391.515 4.241 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 71285836 UJTRLZADDMBHFV-LVCYWYKZSA-N 398.547 4.023 0 40 GIAB O=C(O)[C@H](c1cccnc1)N1CCC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1 566361342 IKLLULXURBESBB-PBHICJAKSA-N 381.259 4.058 0 40 GIAB CC[C@@H](Sc1nc2sc3c(c2c(=O)n1[C@H](C)CC)CCCCC3)C(N)=O 72086293 HRAUOYKNBXTRBF-DGCLKSJQSA-N 393.578 4.054 0 40 GIAB COc1cccc2sc(N(C)CC(=O)Nc3cccc(Cl)c3C)nc12 70973371 FTFQCYIEESILPB-UHFFFAOYSA-N 375.881 4.342 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219371048 QOPMRMZZOXFRHO-SFHVURJKSA-N 379.460 4.136 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)cc1OC 49550483 QBZLPQLGHDCHSE-HNNXBMFYSA-N 393.443 4.081 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)COc2ccc3c(c2)CCCC3)c1 224400299 PJNXVHVUBDUCPN-UHFFFAOYSA-N 381.516 4.480 0 40 GIAB CCCCCNc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(C)cc1 223412839 ANHCPDGCBKKHLN-UHFFFAOYSA-N 390.505 4.185 0 40 GIAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590549 POXDYZYAWZCDCW-NBHSMZAVSA-N 389.908 4.429 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(Cn3ccnc3)cc2)cc1 225183847 OAIPSFHMGMWGJI-UHFFFAOYSA-N 377.488 4.038 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223713668 BPGXGAYCAIEYEW-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB O=C(Cc1ccccc1)N1NC(c2ccc(Br)cc2)=CSC1=O 41104954 XHWSSBMHULMZMJ-UHFFFAOYSA-N 389.274 4.190 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225534380 SDTFKMFWQRAJRU-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB COc1ccc(CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 225497682 HFAIGAHXPKGFNY-UHFFFAOYSA-N 399.844 4.475 0 40 GIAB COc1cc(Br)c2[nH]c(-c3ccc(Br)c(N)c3)nc2c1 226343746 RTJUHDVLLNLJTN-UHFFFAOYSA-N 397.070 4.346 0 40 GIAB CC(C)(C)CCN1CC[C@@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@@H]1c1ccccc1 514289942 PDLXMQKBCOTEFF-AWRGLXIESA-N 386.580 4.296 0 40 GIAB biogenic,in-vitro Clc1ccc(-c2nc3ccc(Cl)nn3c2I)cc1 96536907 OVNBMHRNHWNNOQ-UHFFFAOYSA-N 390.011 4.308 0 40 GIAB CC(C)n1cnc2c1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)CC2 96147225 OPLHRTQKVKTDLI-QFIPXVFZSA-N 392.478 4.341 0 40 GIAB Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)Nc1cccc(O)c1 96147670 ZVZBOSBLGMBJHV-UHFFFAOYSA-N 388.402 4.246 0 40 GIAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)NC(C)C)c2ccccc23)o1 96052647 PIXBJCRDOMXCIT-SFHVURJKSA-N 394.515 4.164 0 40 GIAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCCF)cc2)c2ccccc12 257251636 JRNVTLLDHPWTRA-FQEVSTJZSA-N 384.495 4.099 0 40 GIAB Cc1cccnc1C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257220587 DLHPLBRWVMKKES-IBGZPJMESA-N 379.435 4.475 0 40 GIAB COc1ccc(O)c([C@H]2C[C@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1 257325647 WTUNREIOKHSXCS-ZQAUXDFRSA-N 375.509 4.198 0 40 GIAB CO[C@@H](C(=O)NCc1oc2ccc(Cl)cc2c1-c1ccccc1)[C@H]1CCOC1 616315466 KDVPEWNJKQRPLR-YCRPNKLZSA-N 399.874 4.421 0 40 GIAB CC(=O)N1CCCN(C(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)s2)CC1 55094146 KROVXQWGJJEYSM-UHFFFAOYSA-N 397.327 4.416 0 40 GIAB O=C(Nc1cccc(Cl)c1F)N[C@@H](CO)c1cccc(C(F)(F)F)c1 1214264339 XJYZUOBMDOHJMM-ZDUSSCGKSA-N 376.737 4.353 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 12902018 GHTQYTBITGMRMJ-OAHLLOKOSA-N 386.879 4.372 0 40 GIAB COc1cccc2c1cc(C(=O)N1CCC[C@@H](c3cc4ncccc4[nH]3)C1)n2C 19289867 HZCMNDXABJEAGM-OAHLLOKOSA-N 388.471 4.083 0 40 GIAB Cc1nc([C@@H](Cc2ccsc2)NC(=O)c2cc(C3CC3)nn2C)sc1C 19559803 VNTSTFQVNJMQRX-MRXNPFEDSA-N 386.546 4.146 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(O)cc1)[C@H]3c1cccnc1 19563278 UKVDLTXTYNYWFR-DEOSSOPVSA-N 385.467 4.425 0 40 GIAB Cc1nn(C)cc1CN1CCCCC[C@@H]1c1cc(-c2ccc3c(c2)OCO3)on1 19583863 JOSVQNJRNSYOSN-LJQANCHMSA-N 394.475 4.230 0 40 GIAB O=C(NCc1nc(Cc2ccccc2)no1)c1cc(C2CC2)nc2ccccc12 19663113 WRWHPFXARZMIMS-UHFFFAOYSA-N 384.439 4.016 0 40 GIAB CCOc1ccc(CN2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)cc1 19712605 GEXHSZNQSQRBPS-ZDXQCDESSA-N 378.516 4.112 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 19717775 PWAZSTCMQHBGOB-IBGZPJMESA-N 391.471 4.021 0 40 GIAB COc1ccc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1OC1CCCC1 34009851 BVRVGGHTZPRZDK-UHFFFAOYSA-N 386.883 4.475 0 40 GIAB Cc1nc(SCC(=O)Nc2cccnc2Cl)c2c(C)c(C)sc2n1 3350020 DPZPFBHYCYHVFZ-UHFFFAOYSA-N 378.910 4.396 0 40 GIAB CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 1889191814 OEUSREOALJWRLZ-OAHLLOKOSA-N 378.398 4.233 0 40 GIAB O=C1CCCN1CN(C(=O)c1ccc(-c2ccccc2)cc1)c1nccs1 4137979 GKLUBEIGYVXCNN-UHFFFAOYSA-N 377.469 4.037 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1csc2nc(-c3ccc(F)cc3)cn12 11902161 QKXUAMUMIVZYMY-UHFFFAOYSA-N 381.388 4.183 0 40 GIAB O=C(CCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(Cl)cc1Cl 13698488 VLNHOTRHWKGIPA-UHFFFAOYSA-N 392.242 4.229 0 40 GIAB COc1ccc(OC)c2sc(N(C[C@@H]3CCCO3)C(=O)C3CCCC3)nc12 23108271 AKNWTTHJXNYTLN-AWEZNQCLSA-N 390.505 4.016 0 40 GIAB O=C(Nc1ccccc1F)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207017070 XMWLVVSYNMSJMI-ZDUSSCGKSA-N 386.452 4.424 0 40 GIAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)c2cccs2)cc1Cl 585146755 LDPPLEJINAJBPI-ZDUSSCGKSA-N 397.905 4.114 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCC[C@H]4CCCC[C@H]43)n2)cc1 40090222 HJGXGICCESKODY-VQIMIIECSA-N 383.492 4.249 0 40 GIAB CCCCCn1c(=N)n(C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21 20292191 WCESAQKZWXRAOT-KRWDZBQOSA-N 387.911 4.206 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccccc2OC)CC(O)=N3)cc1 40309185 NXLKVJMCYPKRAR-MRXNPFEDSA-N 392.411 4.316 0 40 GIAB biogenic O=C1O[C@@H](/C(=C\Nc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])c2ccccc21 100472785 MSWDPLRHHGDRQW-AAWPKVBNSA-N 380.278 4.027 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 639541 VVVGOSIXTWKMFF-AWEZNQCLSA-N 376.378 4.259 0 40 GIAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 1003817 OYZMTIMQKLIDIY-UHFFFAOYSA-N 381.885 4.061 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(c1ccccn1)C3=O 2405488 NGVGJWRODWJTPG-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(C)nc2ccccc12 2630560 JMUMKAQNXCTFPX-UHFFFAOYSA-N 398.846 4.309 0 40 GIAB COc1ccc(Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccccc32)cc1 2691894 OEGAHNREBUJFRK-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 4473335 ICLVBZVECAGRBZ-VVZCZMHESA-N 390.520 4.072 0 40 GIAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccccc1)OCCO2)c1ccc(Cl)cc1 4733202 PPMQSIZMMRALGK-NRFANRHFSA-N 395.842 4.445 0 40 GIAB O=C(O)c1ccccc1NC(=O)c1cccnc1-c1nc2ccccc2s1 5482776 VFMOQXWVHKITDP-UHFFFAOYSA-N 375.409 4.309 0 40 GIAB O=C(CSc1nc(-c2ccccc2O)n[nH]1)Nc1ccc(Cl)c(Cl)c1 5522537 VGTXJLWSLJHJIN-UHFFFAOYSA-N 395.271 4.215 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccs2)cs1 6590707 BPGBOHDCGWSCOQ-GOSISDBHSA-N 399.541 4.194 0 40 GIAB CC[C@H](C(=O)Nc1cc(F)ccc1F)n1nc(-c2ccc(C)cc2)ccc1=O 6767332 LXDKFPUIZQNSJC-LJQANCHMSA-N 383.398 4.087 0 40 GIAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(N2CCCCCC2)cc1 7371808 PKTLCZOFRDTEQN-UHFFFAOYSA-N 399.878 4.267 0 40 GIAB C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCc2ccccc2C1 7481753 ILLOWLSPVVDTOH-IBGZPJMESA-N 399.490 4.335 0 40 GIAB CCCc1ccc([C@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1 7495654 DFVWLCCDXOSQEM-QHCPKHFHSA-N 389.455 4.261 0 40 GIAB CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1 7719248 PSLBHARZHXDQPS-SBUREZEXSA-N 395.547 4.485 0 40 GIAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ncc(Cl)cc1Cl 8160082 JPZMOFIFUDKWTP-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB C[C@H]1Cc2ccccc2N1CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 8189487 DJAGETUYMJTAHN-KRWDZBQOSA-N 385.467 4.329 0 40 GIAB CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1ccc(OC)c(F)c1 8214170 KUZXCKAIOPRJEZ-UHFFFAOYSA-N 384.373 4.314 0 40 GIAB COc1ccc([C@H]2C[C@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)cc(C)c32)cc1 8686937 YKCPJOFNMLHJSR-VGOFRKELSA-N 398.528 4.378 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc2ccccc2n1C 8724985 DBDIXIVSBKYQQK-LLVKDONJSA-N 375.881 4.355 0 40 GIAB O=C(Nc1nc2ccccc2s1)N1CC=C(c2c[nH]c3ncccc23)CC1 11563116 ICNOCVHZGYRLJN-UHFFFAOYSA-N 375.457 4.494 0 40 GIAB C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 12323777 VCLIPKAKMAKMGS-NSHDSACASA-N 386.377 4.424 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12756628 QFQATWYJRYALDC-GHTZIAJQSA-N 394.515 4.204 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N(Cc1ccccc1)C1CC1 12763492 GKJFTOOQCABYAR-UHFFFAOYSA-N 395.462 4.191 0 40 GIAB Cc1ccc([C@@H](NC(=O)CNC(=O)Nc2ccccc2)c2ccccc2)cc1C 12908717 GJYWQTMQMHHPAE-QHCPKHFHSA-N 387.483 4.331 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12921400 HHUABFTWUOWYGE-GOSISDBHSA-N 396.443 4.004 0 40 GIAB COc1cccc(-c2nc(COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)cs2)c1 13075965 DLDONGHYRIYIGR-MZBDJJRSSA-N 385.485 4.257 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1 13549470 KNLLOCVOVADWLM-INIZCTEOSA-N 399.450 4.102 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(I)cc2)c1 13710278 RLWHCGFAEHHALO-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB Cc1ccc(NC(=O)NCC2(N3CCOCC3)CCC(C)CC2)cc1Cl 13965017 ABQJOORKMPBACL-UHFFFAOYSA-N 379.932 4.051 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1OC 14379689 JTACLBSDOVNUAY-GQCTYLIASA-N 376.384 4.244 0 40 GIAB COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@H](c1ccc(C)cc1)C3 14607737 LHGDDZFUNWFCGQ-GOSISDBHSA-N 398.466 4.159 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)o2)cc1 14721000 WYDULROOMVWGKS-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccc(OC(F)F)c(Cl)c1 14898987 CTOBLHSZUPFLDP-LBPRGKRZSA-N 394.805 4.471 0 40 GIAB COc1cc(OC)cc(C(=O)NCCSC23CC4CC(CC(C4)C2)C3)c1 15084577 MNHDBNAVLIBCDF-UHFFFAOYSA-N 375.534 4.136 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@H]2C1 18148884 DNGSBIQSIWTNIL-UXHICEINSA-N 375.424 4.060 0 40 GIAB CNC(=O)[C@H](c1cccc2ccccc12)[C@H](C(=O)NC)c1cccc2ccccc12 18193472 BPZKPOFTZZUTKQ-DNQXCXABSA-N 396.490 4.352 0 40 GIAB C[C@@H](C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1)n1ccnc1 19080731 FZQZXEIBAFWSFV-JTQLQIEISA-N 381.288 4.437 0 40 GIAB Cc1cc(C)c2c(C3CCN(C(=O)c4ccccn4)CC3)nn(CC(C)C)c2n1 19118897 XOYGCKFOGVEAON-UHFFFAOYSA-N 391.519 4.119 0 40 GIAB COc1cc([C@@H]2N[C@H](c3nccs3)Cc3ccsc32)cc(OC)c1OC 19549934 UFLJRSKXHRJQQR-BBRMVZONSA-N 388.514 4.207 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)N1CCC[C@@](O)(c2ccc(F)cc2)CC1 19581562 FIWCKQBUCIBJEV-QFIPXVFZSA-N 383.419 4.100 0 40 GIAB CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)nnc1-c1ccccc1Cl 19928261 KRHPBQUWQLJKPX-ZENOOKHLSA-N 390.940 4.015 0 40 GIAB Cc1cc2nc(-c3cc(NC(N)=S)ccc3O)oc2c(Br)c1C 20156913 QOBKOSFQWHWLQE-UHFFFAOYSA-N 392.278 4.235 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1 20609984 IZNXNFNEGZJEBU-UHFFFAOYSA-N 386.455 4.309 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OC1CCCC1)CC(O)=N2 20744839 SQWLDJRFTJNCDU-KRWDZBQOSA-N 389.459 4.416 0 40 GIAB Cc1ccc(NC(=O)[C@@H](OC(=O)Cc2c(C)noc2C)c2ccccc2)cc1 21493261 UNBORMFWEXGVGD-NRFANRHFSA-N 378.428 4.066 0 40 GIAB C[C@H](Sc1nc2ccccc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 21548940 XNDIVXDHJUXFES-INIZCTEOSA-N 397.569 4.121 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 22505161 JUTFZBLYYJYORG-UHFFFAOYSA-N 393.896 4.086 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 22619747 QLKDQPJRICTHRK-QGZVFWFLSA-N 375.900 4.327 0 40 GIAB CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCCCC3)c(O)n2n1 22853031 CVNUCEWFFZCYNR-HNNXBMFYSA-N 376.913 4.288 0 40 GIAB Fc1ccc([C@@H](CNc2ncnc3c2oc2ccccc23)N2CCOCC2)cc1 23381272 KTGWYBHPQMVZCR-GOSISDBHSA-N 392.434 4.001 0 40 GIAB COc1cccc(N2CCN(C(=O)c3c(-n4cccc4)sc(C)c3C)CC2)c1 24577322 ZROKLKSJLCOKGQ-UHFFFAOYSA-N 395.528 4.127 0 40 GIAB Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 26407151 IBMQOTZHECSSBR-KRWDZBQOSA-N 398.528 4.025 0 40 GIAB CCCOc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)c1 27746398 NLDSDEMJHUYQRP-JOCHJYFZSA-N 382.504 4.051 0 40 GIAB biogenic Cc1nn(Cc2cccc(C(=O)Nc3nc4ccccc4n3C)c2)c(C)c1Cl 28236409 FATYZVOEZJFHCQ-UHFFFAOYSA-N 393.878 4.341 0 40 GIAB O=C(NCc1csc(-c2ccccc2)n1)[C@@H]1CCCN1Cc1ccccc1 28240358 OCASXTQHFLLPAE-FQEVSTJZSA-N 377.513 4.091 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1cccc(NC(=O)NC2CC2)c1 29785254 YZLCKMGCKDGRGL-UHFFFAOYSA-N 394.258 4.295 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc4c(C)c(C)[nH]c34)cc2)CC1 29798977 YTXSIVQFXLTYPZ-UHFFFAOYSA-N 376.504 4.179 0 40 GIAB CC(C)c1ccccc1OCC(=O)NCc1ccccc1CN1CCCCC1 30551919 ZGDLUVKKCJDSKQ-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 32102310 NYNKWCMHMATNGN-INIZCTEOSA-N 381.457 4.452 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2)c1[C@H]1C(=O)Nc2ccc(F)cc21 32104195 VOOYEVMOLKMFHG-SFHVURJKSA-N 394.402 4.008 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1 32579425 VOEDYDXSFZQMGS-CQSZACIVSA-N 399.495 4.255 0 40 GIAB COc1ccc2cc(C(=O)Nc3cccc(S(=O)(=O)C4CCCC4)c3)[nH]c2c1 33053850 SIBRRMAKVNHEEX-UHFFFAOYSA-N 398.484 4.145 0 40 GIAB Cc1c(OC(=O)c2ccc(C=O)cc2)cccc1OC(=O)c1ccc(C=O)cc1 35585904 JTXBCKRKULWOJL-UHFFFAOYSA-N 388.375 4.058 0 40 GIAB O=C(NCCCCN1CCO[C@H](c2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 36700053 RVVIHGYYLIEVLN-RZTYHALVSA-N 396.575 4.173 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2c(F)cccc2F)c1 40287546 VGMSEHJJTQLIJH-LBPRGKRZSA-N 385.370 4.291 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCCC2)c2ccc(OC)c(OC)c2)cc1 41104948 VALLCHCXVPOCNL-UHFFFAOYSA-N 396.487 4.374 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)N[C@H]2CCCc3c2cnn3C)cc1 47002648 GIKDYNALDBSLFX-VQTJNVASSA-N 382.508 4.133 0 40 GIAB Cc1cc([C@@H]2CCCN2C(=O)c2sc(Cc3ccc(F)cc3)nc2C)on1 48287201 AJINDUBJMCTKKX-INIZCTEOSA-N 385.464 4.455 0 40 GIAB C[C@H](NC(=O)NC1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1 49787873 UHPQWFXFJUPALJ-ZDUSSCGKSA-N 393.318 4.418 0 40 GIAB O=C(Nc1ccc(O)cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 57560232 XUBJULBIXHEJGW-UHFFFAOYSA-N 380.469 4.210 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3ccccc3NCC(F)(F)F)cnc21 58202385 LFIUTKIUXORJSP-UHFFFAOYSA-N 377.370 4.239 0 40 GIAB COc1ccc(C(C)=O)cc1CN1CCC(CN(C)Cc2ccccc2)CC1 58314008 SJKDNUJLERLKNY-UHFFFAOYSA-N 380.532 4.242 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](NC[C@@H]1CCCO1)c1ccccc1 58445840 LRRQTUSQZIUAFZ-ZWKOTPCHSA-N 379.287 4.442 0 40 GIAB CC[C@@H](NC(=O)c1ccc(I)cc1)c1ccc(C)cc1 70134583 HLKVJEVCGHYSSY-MRXNPFEDSA-N 379.241 4.481 0 40 GIAB CC(=O)c1cn(CCC(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc12 71288402 VBODZKZIKJMKIW-UHFFFAOYSA-N 390.468 4.391 0 40 GIAB COc1ccc([C@@H]2Nc3c(C)cccc3-c3nc(=O)c(-c4ccccc4)nn32)cc1 71924202 ZDPZIMIBBZFUCO-JOCHJYFZSA-N 396.450 4.262 0 40 GIAB CNc1ncccc1CN1CCC[C@H]1c1cccc(Cc2cccc(OC)c2)n1 72358225 BGAWZMNNCKVFKY-QHCPKHFHSA-N 388.515 4.455 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@@H](CCO)c1ccccc1 79066915 MEDXIZAOMKKUSG-GOSISDBHSA-N 398.890 4.210 0 40 GIAB CC(C)N(C(=O)COc1ccc([C@@](C)(O)C(F)(F)F)cc1)c1ccccc1 84597291 LVDFJBJTHASWEV-LJQANCHMSA-N 381.394 4.277 0 40 GIAB COc1cccc(NC(=O)N2CCC3(CCN(Cc4cccc(F)c4)CC3)C2)c1 96046630 MSBZJZWWXHHECC-UHFFFAOYSA-N 397.494 4.354 0 40 GIAB CC(C)[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2[nH]1 96118659 TWOKYUDLLJJDHR-FQEVSTJZSA-N 377.488 4.125 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 96119018 MJJKIOQXKNKRED-INIZCTEOSA-N 392.484 4.159 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCc1ccc2c(c1)CCO2 96222788 YNBVGBKSCTYYGF-NRFANRHFSA-N 390.483 4.238 0 40 GIAB biogenic CN1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)s2)CC1 97117186 JHLABUCQIDZSRH-UHFFFAOYSA-N 392.590 4.335 0 40 GIAB C[C@@H](OC(=O)Cc1cccc2ccccc12)c1c(F)cccc1-n1cncn1 97212697 CIVBRTYTZCNKHF-OAHLLOKOSA-N 375.403 4.407 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 170569312 VGPGCQZHKPKAFS-INIZCTEOSA-N 376.460 4.337 0 40 GIAB O=C1S/C(=C/c2ccccc2F)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215181194 KHZUQRYLFGTAOI-OMCISZLKSA-N 391.807 4.444 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219581434 ZZPPPSUHHGJIBB-MSOLQXFVSA-N 387.451 4.410 0 40 GIAB COc1ccccc1CNC(=O)c1ccc(OC)c(COc2ccccc2)c1 224091562 WTMSCCUVXPBLSY-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(OC)c1 224549438 SYAJBQATUOVEPT-PMACEKPBSA-N 378.501 4.089 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2cc(Cl)ccc2OC)c1 225766788 HRZSECCFXLLGPV-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc(NC(=S)N[C@@H](C)COc2ccccc2OC)cc1Cl 225786210 FXXNCWBAIDFLAX-LBPRGKRZSA-N 380.897 4.111 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCCCCC1 225852521 MTPCBHMEQHLCSS-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB Cc1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)C3CCCC3)CC2)n1 257275668 NQJBLVNKTPAUBN-IYARVYRRSA-N 378.520 4.427 0 40 GIAB CCOc1cc(C)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1C(C)C 408962911 VZASQAOXLOAPMM-NDENLUEZSA-N 378.497 4.287 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 509409806 DQWMWTULWGREEG-UOVPBQLFSA-N 390.512 4.114 0 40 GIAB COc1ccc2oc([C@@H](C)NC(=O)c3cc4ccccc4c(=O)n3C)c(C)c2c1 510349974 DVEBTOWKLITTRZ-CQSZACIVSA-N 390.439 4.093 0 40 GIAB Cc1ccc2cccc(C(=O)N[C@H]3CCCN(c4ccccc4Cl)C3=O)c2n1 524642196 OMXPNBSYDHJUJW-SFHVURJKSA-N 393.874 4.122 0 40 GIAB COc1ccc(S(=O)(=O)NCCc2ccc(-c3ccsc3)s2)cc1F 575613651 JILUANHNJDLHMV-UHFFFAOYSA-N 397.518 4.145 0 40 GIAB O=C(N=c1ccc(C2CC2)n[nH]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 604708864 OEVRLOUGFPJUTR-UHFFFAOYSA-N 375.272 4.066 0 40 GIAB CCN(CCc1ccc(C(F)(F)F)cc1)C(=O)c1cnn2c(OC)cccc12 1557131079 MPNDNLKPZFZSTF-UHFFFAOYSA-N 391.393 4.067 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)n(C)n1 1615158610 RIXKKVWRRYHVMA-HSZRJFAPSA-N 398.526 4.175 0 40 GIAB Cc1ccc2sc(Cn3nnc(-c4ccc(Br)cc4)n3)nc2c1 1640747130 MVRMOHNWNANASV-UHFFFAOYSA-N 386.278 4.069 0 40 GIAB CCc1ccccc1OCC(=O)Nc1ccc(I)cc1C 645481 IIMMGJYRQXDWHM-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB CCCC(=O)Nc1sc(C(=O)Nc2ccc(Cl)cc2)c(C)c1C(=O)OC 871414 LZPDEHCGUKSSHB-UHFFFAOYSA-N 394.880 4.487 0 40 GIAB COC(=O)c1cccc(NC(=O)CSc2cc(C)nc3ccc(OC)cc23)c1 881270 NIRCTNOYPVHXMV-UHFFFAOYSA-N 396.468 4.069 0 40 GIAB C[C@H]1CC[C@H](C)N(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)C1 918197 XSNOFYJMPPDSQK-RYUDHWBXSA-N 392.381 4.269 0 40 GIAB O=S(=O)(Cc1ccccc1)c1ccccc1-c1nnc(-c2ccccc2)o1 1400935 WDPXIAJUPYWBHS-UHFFFAOYSA-N 376.437 4.378 0 40 GIAB Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3 2659375 PKPFRXYYRJSZGK-UHFFFAOYSA-N 399.950 4.394 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 2704637 NJYUYONYEGBADJ-NRFANRHFSA-N 398.418 4.255 0 40 GIAB O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 2764706 ZKYRIXRMOPLZNH-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl 3232881 BQYPIJZAVKQBTF-GHMZBOCLSA-N 388.689 4.049 0 40 GIAB Cc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 3361377 DWDYFOYUIIWVJE-VQHVLOKHSA-N 378.255 4.175 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)c1C 3533139 JHIVABHXVJASSX-UHFFFAOYSA-N 387.486 4.285 0 40 GIAB O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(C(F)(F)F)cc1 4391913 AKYVGJLUCDRZME-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB Cc1cccc(Cl)c1NS(=O)(=O)c1ccc(C)c(N2CCCC2=O)c1C 4551086 HHDVILBOTJESTN-UHFFFAOYSA-N 392.908 4.193 0 40 GIAB Cc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc2c1 4777115 UYIDEMXOMBUFSO-CQSZACIVSA-N 385.427 4.286 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1S 4832603 SLKVZVWZWZGCHA-JQBYJRRVSA-N 383.472 4.372 0 40 GIAB CCOC(=O)C1(c2ccccc2)CCN(CCOc2ccccc2Cl)CC1 5022447 VPBCEYXQQUMBOH-UHFFFAOYSA-N 387.907 4.316 0 40 GIAB O=c1nc(SCc2ccccc2Cl)c2c(n1Cc1ccccn1)CCC2 5264369 XEQGYFSGIWGOAL-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO 5280483 KFDSXHVZLNIECC-XOBRGWDASA-N 382.847 4.357 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(SCC)s2)c1C 5450481 WUZZOEORMGKALW-SNVBAGLBSA-N 399.563 4.135 0 40 GIAB Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21 5485115 PGNDRHLVMJQKAF-VWLOTQADSA-N 398.462 4.138 0 40 GIAB COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)cnn23)cc1OC 5518230 AITOBCAVQXSDET-UHFFFAOYSA-N 388.471 4.377 0 40 GIAB Fc1ccccc1OCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1 5689452 PEXRBMNHAYEXOA-MRXNPFEDSA-N 385.464 4.257 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2ccccc2Cl)NC(=S)N1 5753776 YGMCBESMSHJKCN-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2F)NC(=O)N1 5787337 HNKMOQRVCSMRLN-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 6628218 PTDACYDJADEXLQ-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 6646784 XPIMRLYLQKZKIJ-NHTMILBNSA-N 394.515 4.002 0 40 GIAB biogenic CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1 6880309 FSUKFTOSYUZWMB-UHFFFAOYSA-N 388.533 4.070 0 40 GIAB Cc1c(Br)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)nn1C 6921105 KMFFXCSLXGBXNZ-UHFFFAOYSA-N 377.286 4.009 0 40 GIAB Cc1cccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 7388389 NZQWROJHOIRWOO-UHFFFAOYSA-N 386.776 4.167 0 40 GIAB C[C@H](O)CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 8497917 OCKQABSGYPBNRI-LBPRGKRZSA-N 384.701 4.152 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4ccccn4)c(C)c3cc2c1C 8792597 UYGUXBIQOJBSOD-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB biogenic COc1ccc(S(=O)(=O)N(CCc2cccs2)Cc2cccs2)cc1 8982810 LFCPGDWWUGJKRH-UHFFFAOYSA-N 393.555 4.252 0 40 GIAB CCOC(=O)c1ccc(Nc2nc(Nc3ccccc3)c3nccnc3n2)cc1 9075228 ZLNDIVSYQBLBHN-UHFFFAOYSA-N 386.415 4.084 0 40 GIAB O=C(COc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)c1ccccc1 9425965 IVVHLSSVVIIIRV-UHFFFAOYSA-N 391.810 4.402 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccccc1Cc1ccccc1 9885626 VMWKOUODJXCZIT-UHFFFAOYSA-N 399.494 4.455 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1ccccc1 9926041 LGUDONRVTLPFGQ-NRFANRHFSA-N 397.883 4.409 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 10904009 UIVYFSZKNUPYQV-QGZVFWFLSA-N 397.906 4.285 0 40 GIAB O=C(NCc1ccc(OC(F)F)cc1)c1c[nH]c(=S)n1-c1ccccc1 11515120 KQDMEDPJNVQOAG-UHFFFAOYSA-N 375.400 4.066 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 12017408 QKTVQSXOOWUXFK-UFYCRDLUSA-N 390.464 4.108 0 40 GIAB COc1ccc(Cl)cc1-n1c(N)c(C(=O)NCc2ccco2)sc1=S 12416075 LPEZOMJUQQNDOA-UHFFFAOYSA-N 395.893 4.035 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(c2ccccc2Cl)CC1 12554476 ZCGYAYHECIGQPS-UHFFFAOYSA-N 383.854 4.298 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 12563025 AGXQSVHLENZYSW-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB COc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1OC 12591251 HBUNBVWTFBXJIV-UHFFFAOYSA-N 391.471 4.495 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1 12976420 JQMDHLRYHNIMMW-IOFSEFHDSA-N 380.532 4.449 0 40 GIAB COc1ccccc1-c1cc(CN(C)CC(=O)Nc2c(C)cc(C)cc2C)on1 12976847 BEQNCCOLCUVIIE-UHFFFAOYSA-N 393.487 4.346 0 40 GIAB Cc1ccc(-c2nnc(SCc3cccc(F)c3F)n2CCC(=O)O)cc1 12978183 AHKNPIMYEFSVJS-UHFFFAOYSA-N 389.427 4.299 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C)C1CCCCC1 13069436 HAIXSHOZNZZMBQ-UHFFFAOYSA-N 392.956 4.409 0 40 GIAB CN(Cc1ccc(Br)s1)C(=O)c1cc(O)nc2ccccc12 18107844 FDODTMRGHDQTPR-UHFFFAOYSA-N 377.263 4.037 0 40 GIAB CC(C)CC(=O)N1CC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19446182 UNMBIQYVSMTSHR-HSZRJFAPSA-N 398.572 4.311 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cccc(Cn3nc(C)cc3C)c2)cc1F 19574507 BWSYDTKDMATTFV-MRXNPFEDSA-N 381.451 4.187 0 40 GIAB Cc1nc2cc(NC(=O)CN(C)Cc3ccccn3)ccc2n1C1CCCCC1 19717593 LAVFUZYDJLFDOS-UHFFFAOYSA-N 391.519 4.315 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 20487818 RCGFYVQMAWBWKQ-CQSZACIVSA-N 392.908 4.013 0 40 GIAB CCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(C)C3 20813197 VPJDWIIKMUFOIC-UHFFFAOYSA-N 399.585 4.386 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 24843276 QOSYHKIPHRTPCK-BIJVOYDHSA-N 380.532 4.071 0 40 GIAB Cc1cc(C)c2oc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)cc(=O)c2c1 27795150 ZWNCTSOJJKMSRW-MRXNPFEDSA-N 397.496 4.293 0 40 GIAB CCCc1noc([C@H](C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)n1 27815409 ACNYBXBPJADPIU-NSHDSACASA-N 384.440 4.143 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccc(F)c(F)c1 28229060 MAZYJYGCWJDWBG-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB CN(Cc1ccccc1NC(=O)C1CCN(C(=O)C2CC2)CC1)C1CCCCC1 32904222 OMBRZRURPNEVEQ-UHFFFAOYSA-N 397.563 4.038 0 40 GIAB O=C(c1cccc(I)c1)N1CCC[C@@H]1c1ccsc1 32931110 UUYVXBSQSKPXQJ-CQSZACIVSA-N 383.254 4.330 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1 35291889 RCGUGAPXAAFGFK-IHWFROFDSA-N 395.478 4.482 0 40 GIAB Cn1cc(-c2nc(-c3cccc(Br)c3)no2)c(=O)c2ccccc21 38487451 BDWDSYRUWKHZOD-UHFFFAOYSA-N 382.217 4.018 0 40 GIAB CSc1ncc2cc(-c3c(Cl)cccc3Cl)/c(=N/C(C)=O)n(C)c2n1 39061814 AGZYPNVWEUGADC-PGMHBOJBSA-N 393.299 4.111 0 40 GIAB in-vitro O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccc(Cl)s1 44005453 FFQMVZQJJGUUNT-UHFFFAOYSA-N 395.887 4.215 0 40 GIAB O=C(Nc1ccnn1Cc1cccc(Br)c1)c1ccc(F)cc1F 44532586 CRLVRNLSXFZFCZ-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB O=C(Cc1csc(-c2cccnc2)n1)N(C1CC1)[C@@H]1CCc2ccccc21 58305384 KIJWBHMFTYEFTM-HXUWFJFHSA-N 375.497 4.426 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2C)c1 64981750 OKIZCTVITJWJLO-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB Cc1cc(NC(=O)CCCCCc2cccs2)nc2nc(C(F)(F)F)nn12 67154461 UAUHTEDDVNRKGA-UHFFFAOYSA-N 397.426 4.255 0 40 GIAB O=C(O)CCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 67665024 DHTCSDVDDQFTPZ-UHFFFAOYSA-N 382.891 4.206 0 40 GIAB in-vitro O=C(NCCc1ccc2c(c1)OCO2)c1cc2c(s1)-c1ccccc1OC2 70014854 YOBMBHYALRQIRD-UHFFFAOYSA-N 379.437 4.009 0 40 GIAB Cc1csc([C@@](O)(CC(=O)N2CCC[C@H]2c2ccsc2)C(F)(F)F)n1 70026441 YMVGLEUXUBTZTN-WFASDCNBSA-N 390.452 4.017 0 40 GIAB O=C(c1ccccc1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390110 INPVWHCLSVOVEY-GOSISDBHSA-N 384.439 4.305 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1nc(C)n2c1CCCC2 79100811 BVCBKMMNXXBRQQ-HUUCEWRRSA-N 383.492 4.225 0 40 GIAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c12 84066667 UTLWHTFMCKAGEI-QGZVFWFLSA-N 390.409 4.434 0 40 GIAB CCOC(=O)c1cc(-c2csc(N)n2)ccc1OCc1ccccc1OC 85397573 OLBRNIMYOHZTTH-UHFFFAOYSA-N 384.457 4.157 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2Br)c(C)c1 89614443 IGCADKRAXQBPLW-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB O=C1N(Cc2ccccc2)c2ccccc2C12CCN(Cc1cccnc1)CC2 96052535 ZAHOGPCIVPBTTF-UHFFFAOYSA-N 383.495 4.162 0 40 GIAB O=C1N(CC2CC2)[C@@H](c2ccccc2)C12CCN(Cc1ccc(F)cc1)CC2 96100273 PLCMRYQWVLDZLF-QFIPXVFZSA-N 378.491 4.401 0 40 GIAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100823513 XJKYPLATQRCOSO-QGZVFWFLSA-N 383.249 4.105 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1cccc2c1CCCC2 222688609 VLCFKIHWKKFEEV-UHFFFAOYSA-N 397.500 4.104 0 40 GIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223130025 GOKYRGOTAIUDTC-HXUWFJFHSA-N 386.923 4.072 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223491697 QJKBLTIMMUQWFU-VQTJNVASSA-N 391.544 4.206 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 224074890 PDRLXRVZEQRZOZ-QHCPKHFHSA-N 394.559 4.304 0 40 GIAB CC[C@@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 224338100 USCMICCFPWIKJN-CQSZACIVSA-N 394.924 4.002 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccccc1OC 224456247 KQQKECQVCLUQKR-IBGZPJMESA-N 379.456 4.201 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225515094 QPDVUGMPSJUKFK-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1 225582575 HQYKXWLNKLQAKX-OAHLLOKOSA-N 397.972 4.068 0 40 GIAB Fc1ccc(CSCCCNC(=S)Nc2ccc3c(c2)OCO3)cc1 225614926 AYGCSJSIHBJULZ-UHFFFAOYSA-N 378.494 4.164 0 40 GIAB COc1cccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1 225846725 DZKUOYISUNUHFU-UHFFFAOYSA-N 386.517 4.468 0 40 GIAB CC(C)CNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC(C)CC2)n1 225891889 HXXCUIAGMHOUMW-UHFFFAOYSA-N 399.564 4.448 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H]1CCCN1c1ccccn1 253470903 AEIJCTDAIOHVDD-QFIPXVFZSA-N 385.511 4.389 0 40 GIAB O=C(c1cncs1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257281797 ORAUUPWXHPAVSY-AWEZNQCLSA-N 387.892 4.395 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1 408559674 AVVPHBKTYQTZFD-UHFFFAOYSA-N 389.521 4.485 0 40 GIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 408620466 JCAHATTYSCAIHM-JLHYYAGUSA-N 390.512 4.144 0 40 GIAB CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 408629043 JOPIPEPOPGLXAA-UHFFFAOYSA-N 389.883 4.024 0 40 GIAB CC(C)c1c(NC(=O)N2CCC[C@]2(C)CO)cnn1-c1ccccc1Cl 562321568 CDOBLJOVXQMTPJ-LJQANCHMSA-N 376.888 4.028 0 40 GIAB O=C(N[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccnc2)on1 571125998 PWJFTNIHEQDOBU-KOMQPUFPSA-N 387.361 4.431 0 40 GIAB Cc1ccc(N2CCC[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)C2)nn1 585234938 JFJXZKHOMASDRJ-SFHVURJKSA-N 384.483 4.211 0 40 GIAB CCOc1cc([C@@H]2NC(C)(C)C(=O)N2CC2CCCCC2)cc(Cl)c1O 639425113 KNIWRDSGAANILB-GOSISDBHSA-N 380.916 4.234 0 40 GIAB O=C(NCc1ccc2c(=O)cc[nH]c2c1)N1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)C2 665090315 SFZDFWBMLKJNAC-ACDBMABISA-N 387.483 4.148 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CCCC2 655503 QUGKQTRKCVJFDY-UHFFFAOYSA-N 393.892 4.393 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1 882231 FLPLXXQPXDQMFF-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Cc1cc(C)c2nc(SCC(=O)NCc3ccc4c(c3)OCO4)cc(C)c2c1 902951 VWYUSYZRGJHTCN-UHFFFAOYSA-N 394.496 4.297 0 40 GIAB O=C(N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccnc1 973346 ZXQNUOSILKBVBP-CYBMUJFWSA-N 379.074 4.273 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 987727 REPMGKHEYHDFDV-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB O=C(COC(=O)c1ccccc1Cl)c1ccc(OC(=O)c2ccco2)cc1 992965 AFHZTFCPNGIAAT-UHFFFAOYSA-N 384.771 4.192 0 40 GIAB OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1 1341367 QXLXQHCIBWSJOW-UHFFFAOYSA-N 388.446 4.164 0 40 GIAB Clc1cc(Br)cc(Br)c1I 2545235 RLXLNRHOXVGHAH-UHFFFAOYSA-N 396.247 4.470 0 40 GIAB CN(Cc1ccnn1C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2794700 OFZZKIQWWJCZAF-UHFFFAOYSA-N 394.258 4.171 0 40 GIAB O=C(Nc1cccc2ccccc12)c1cccc(S(=O)(=O)N2CCCCC2)c1 3207938 RFZRMUPSZQBLEM-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccccc1 3216589 ZETBOUSTTZXVAL-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccco2)c2ccccc2)c1 3387906 FMPNUOWMLXAGKI-IWGBCORSSA-N 377.396 4.225 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1c(C)noc1C)c1ccccc1 3395765 NUKVCHZHHCMRRD-HXUWFJFHSA-N 394.427 4.227 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3cc(F)ccc3F)n2c2ccccc12 3495859 NDPDAKWBPWOLMT-UHFFFAOYSA-N 384.411 4.200 0 40 GIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1 3530871 HESFGNBWFPBGAT-OAQYLSRUSA-N 389.407 4.261 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(F)ccc2C)ccc1Cl 3566359 JBJBFRWEMGWXKQ-UHFFFAOYSA-N 398.887 4.070 0 40 GIAB COc1ccc(OCC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3615617 PPSSENXRAYHLPY-UHFFFAOYSA-N 380.371 4.050 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=S)Nc3cccc(Cl)c3)cc12 4033716 ZDRQAGKXUOIVKP-UHFFFAOYSA-N 385.920 4.327 0 40 GIAB O=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1F)NC1CCCCC1 5000943 PVQLENNMEYEXLC-UHFFFAOYSA-N 397.450 4.206 0 40 GIAB O=C(c1cccn(Cc2ccc(Cl)cc2Cl)c1=O)N1CCc2ccccc21 5270880 LOSQUEXOGKLVNF-UHFFFAOYSA-N 399.277 4.406 0 40 GIAB CCn1c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc21 5348270 BOKWREFZDZGCCQ-UHFFFAOYSA-N 395.478 4.080 0 40 GIAB O=C(COCc1cc(-c2ccc(F)cc2)on1)N[C@H]1CCCc2ccccc21 6876454 MBZILKFDDDRLQX-FQEVSTJZSA-N 380.419 4.191 0 40 GIAB CN(Cc1cccc(F)c1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 7285834 UPNBUKVQRPVZBA-UHFFFAOYSA-N 379.460 4.423 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H](Cc1ccccc1)c1ccccc1 7440355 DPGQXQHABPNEDI-QFIPXVFZSA-N 399.446 4.272 0 40 GIAB Cc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c(C)n1Cc1ccccc1 7575086 AKGLRIFSKMHELO-SFHVURJKSA-N 390.483 4.187 0 40 GIAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccnn2C2CCCC2)n1 7625082 HSZHBWNNTHSSBE-UHFFFAOYSA-N 393.516 4.494 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)N(c1ccccc1)C1CCCCC1 8039839 XEHKIFZQFAQUPK-UHFFFAOYSA-N 384.549 4.463 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1C1CC1 8072133 OPFCQVJYHWSPNO-UHFFFAOYSA-N 394.500 4.231 0 40 GIAB CC[C@H](CO)NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 8337060 YOWKFOCDMUXNPA-MRXNPFEDSA-N 384.303 4.442 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2ccccc2C(C)=O)cc1OC 8394081 CXFZCLBIFGSWGQ-UHFFFAOYSA-N 392.249 4.311 0 40 GIAB COc1cc(NC(=O)COc2ccccc2-c2ccccc2)cc(OC)c1OC 8428980 UGNLFVUTXXPCCC-UHFFFAOYSA-N 393.439 4.397 0 40 GIAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(-c2ccccc2Cl)o1 8546081 CPOLDSOBAMZAPW-UHFFFAOYSA-N 386.816 4.026 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(C2CC2)nc2ccccc12 8855795 GPOFIWNEAKUFDQ-OAQYLSRUSA-N 375.472 4.272 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(O)c(OCC)c1 8917101 SHEZSXCJFASALT-HXUWFJFHSA-N 393.439 4.161 0 40 GIAB CCOc1cc2c(cc1CSc1nnc(-c3ccccc3)n1C)O[C@H](C)C2 8921394 FATXPYOHXHMRJS-CQSZACIVSA-N 381.501 4.497 0 40 GIAB CC(C)n1ncc2c(C(=O)Nc3nc4c(s3)CCCC4)cc(C3CC3)nc21 9592690 LSZRTUHDLKOAAL-UHFFFAOYSA-N 381.505 4.477 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN(C(C)C)C(C)C 9950006 BORAMAXCXKNKRN-UHFFFAOYSA-N 390.959 4.050 0 40 GIAB CN(c1ccc(N2CCCC2)cc1)S(=O)(=O)Cc1c(F)cccc1Cl 10113776 GWSVOFIVPBVOIM-UHFFFAOYSA-N 382.888 4.046 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCCCC1)c1cc(-c2ccccc2)on1 11905238 GUHCCEHZBPEFOO-IBGZPJMESA-N 379.460 4.282 0 40 GIAB CCOc1cc(CCC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2)on1 12162431 CVEIZZRFKMCLQU-YDLSIGKMSA-N 398.503 4.103 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(F)c2)s1 12909765 CJBDGVLOFDDNKS-DHDCSXOGSA-N 391.830 4.483 0 40 GIAB CN(CC(=O)NCCc1ccc(F)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 12987708 AFPGAUVBOWGXNO-XMMPIXPASA-N 394.465 4.345 0 40 GIAB COc1ccc(NC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)c(OC)c1 14244964 LFKTXENSKUPYJP-UHFFFAOYSA-N 379.840 4.405 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2cccnc2)c2ccc(C)c(C)c2)cc1OC 15839803 QNKKECHOEWHVIG-DEOSSOPVSA-N 390.483 4.164 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3c2C1 15940914 OGFNJQPHRVAWGM-AWEZNQCLSA-N 375.472 4.247 0 40 GIAB Cc1cc(NC(=O)c2cccnc2Cl)cc(-c2nc3ncccc3o2)c1O 16269620 LGXRHZPVUYIZJU-UHFFFAOYSA-N 380.791 4.205 0 40 GIAB CCc1nc2sc([C@H](c3cccs3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690137 UMRVWMLSNKJSMP-JMSVASOKSA-N 376.551 4.188 0 40 GIAB COc1cccc(CN2CCC([C@H](NC(=O)CC(C)C)c3ccccn3)CC2)c1 19446694 ZNYUIXOYHNTDNP-DEOSSOPVSA-N 395.547 4.206 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(Cc4cccnc4)C3)noc2n1 19568920 GCPGQYKPYDDFJR-CQSZACIVSA-N 376.382 4.325 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(Cl)s2)cc1 23134538 KLJYIFPPGODYSE-UHFFFAOYSA-N 390.892 4.444 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 24153061 DAJGERQWGQVCMX-UHFFFAOYSA-N 381.453 4.105 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc2c(c1)CCCC2 24316476 QDWIMQGBVRKIMH-QGZVFWFLSA-N 376.500 4.179 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1cc(F)c(Cl)cc1Cl 25666218 PGUSCEIFKQEWBR-UHFFFAOYSA-N 378.234 4.307 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 25668543 CXEWTSYHCKJXKJ-UHFFFAOYSA-N 398.422 4.424 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O[C@H](C)C(=O)N1CCCCCC1 25863003 WYNPBDGBXACKAZ-CQSZACIVSA-N 390.867 4.251 0 40 GIAB COc1ccc(C(=O)N(Cc2ccc(Br)o2)c2ccccn2)cc1 28286857 VJTMIHAJPFGHLF-UHFFFAOYSA-N 387.233 4.293 0 40 GIAB CCN(C(C)=O)c1nc(/C=C(\Cl)c2nc(O)c3cccc(C)c3n2)cs1 28621480 LDOUBUUOQWWKCJ-ZSOIEALJSA-N 388.880 4.210 0 40 GIAB O=C(CCOc1ccc2ccccc2c1)NCc1cccc(NC(=O)C2CC2)c1 32816435 ARPBYTAHLNLDQP-UHFFFAOYSA-N 388.467 4.274 0 40 GIAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1nnc(-c2ccccc2)n1 32911271 GAWKZTKHZBTXGO-KRWDZBQOSA-N 399.454 4.119 0 40 GIAB Cc1cccc2[nH]cc(C3=CCN(CC(=O)Nc4ccc(Cl)cn4)CC3)c12 32935660 FXNFXAWDLICYRW-UHFFFAOYSA-N 380.879 4.253 0 40 GIAB COCc1c(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)oc2ccccc12 32967219 FVBIKJCDJBSOLY-SFHVURJKSA-N 382.460 4.129 0 40 GIAB O=C(COc1ccccc1-c1noc(/C=C/c2ccc(F)cc2)n1)N1CCCC1 33325114 URTKUZZJOWIKRW-FMIVXFBMSA-N 393.418 4.047 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2CC(NC(=S)Nc2ccccc2C)C3)cc1 35291747 NDJRDINZLOPMIJ-IHWFROFDSA-N 395.572 4.486 0 40 GIAB C[C@@H]1CCCN(c2ncc(CNCCc3ccc(C(F)(F)F)cc3)cn2)C1 35316536 KRFQFWINOZBQKL-OAHLLOKOSA-N 378.442 4.064 0 40 GIAB CCCOc1ccc2ccccc2c1CN(C)Cc1nnnn1-c1ccccc1 39990644 QELWFKOKBTVKGD-UHFFFAOYSA-N 387.487 4.236 0 40 GIAB C[C@@H](NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1cccc(Cl)c1 40103294 SPNVYNZSPOGTFT-SNVBAGLBSA-N 387.288 4.280 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccc(F)c(Cl)c2)cs1 40128512 PJCPYFBIJASPNF-UHFFFAOYSA-N 393.827 4.271 0 40 GIAB Cc1ccc(NC(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1C 43983908 GUBZAWIWTHZUNF-UHFFFAOYSA-N 381.476 4.336 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48286169 AQUGORADJOOFHG-MJGOQNOKSA-N 389.565 4.023 0 40 GIAB COc1ccccc1C(=O)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315354 UJDNXXZILMCUNN-UHFFFAOYSA-N 394.305 4.001 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N(Cc1cccnc1)C[C@@H]1CCCO1 55799815 OIDROIFJYLWASZ-SFHVURJKSA-N 379.485 4.027 0 40 GIAB COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)NCc2nc(C)cs2)cc1 58201693 QSJWNVGXLPNAIY-LJQANCHMSA-N 399.491 4.382 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2C(=O)CS(=O)(=O)c1ccc(Cl)cc1 59896942 JRPWMOBCQRFMSJ-UHFFFAOYSA-N 391.920 4.217 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)C12CCCC2 71283892 ZAKQMVRLHRXWMV-FQEVSTJZSA-N 380.488 4.104 0 40 GIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)Cc1ccccc1 71793802 CZIVSCXNRRMPJT-UHFFFAOYSA-N 389.377 4.172 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)COc2cccc(C(F)(F)F)c2)c1 71806519 MDCCRUJKUFWMGQ-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)c2ccccc2)n1 72376793 ISFRIDHNLUPMFF-LJQANCHMSA-N 376.435 4.232 0 40 GIAB COC(=O)[C@H](C)NC(=O)c1oc2ccccc2c1CSC1CCCCC1 83995969 AVWHOQDAUPKCAV-ZDUSSCGKSA-N 375.490 4.290 0 40 GIAB Cc1cccc(NC(=O)[C@H]2CSCN2C(=O)c2nccc3ccccc23)c1C 84218671 YOLSDPPPTXMQLU-LJQANCHMSA-N 391.496 4.005 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)NCc1ccccc1N1CCCCC1 95465935 ASXATDSKUAZWCQ-UHFFFAOYSA-N 389.499 4.499 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(C)(C)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100726170 YDMZXGPBPJQQPH-PMACEKPBSA-N 388.471 4.090 0 40 GIAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1nc4c(C)cccc4s1)(C3)C2 101469342 LGRCWNHLMXDVNZ-VKFLQFAXSA-N 383.517 4.018 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4ccc(O)cc4)C3=C(O)C2)cc1 102576687 RSZXGLLQDYETQM-VFNWGFHPSA-N 388.427 4.058 0 40 GIAB O=C1CS[C@H]2NC3=C(CCCC3=C3SCCS3)[C@@H](c3ccccc3)N12 102827853 RMCAMTCIVAOVLU-MJGOQNOKSA-N 388.583 4.320 0 40 GIAB COC(=O)c1cc(F)ccc1CSc1nnc(-c2ccccc2Cl)n1C 103349214 MRXCRQWLLAEJBM-UHFFFAOYSA-N 391.855 4.354 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1 136534861 JZWQBMZRXTYFCU-VQTJNVASSA-N 388.467 4.401 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 219203184 LRMYJKCVRNGRAS-OAQYLSRUSA-N 380.488 4.339 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 222627748 DMRPSQILPUWBRY-QGZVFWFLSA-N 384.545 4.111 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223044552 DXIMGOAPQGLEFU-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223120586 LFBNUYQLQXNIRX-OALUTQOASA-N 398.522 4.317 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224094566 FTPUUWRLOWMBDI-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(Cc2ccncc2)cc1 224182017 YJYSZKHJRNSKLU-UHFFFAOYSA-N 390.867 4.407 0 40 GIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)CC1 225002767 JAOWJRQSDKWBSO-UHFFFAOYSA-N 393.531 4.007 0 40 GIAB Cc1cccc(CCCNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1 225393741 SLDSFMISVMKCRV-UHFFFAOYSA-N 381.545 4.349 0 40 GIAB CC(C)Oc1ccc(CCCNC(=S)Nc2ccc3c(c2)OCCO3)cc1 225568890 GFRUUYSOOYGLGQ-UHFFFAOYSA-N 386.517 4.164 0 40 GIAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225824661 PJASZPSJGAXDAB-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3CCC(C)CC3)c(C)cc2N)cc1OC 226331357 YMULLDMTBRICTK-UHFFFAOYSA-N 383.492 4.083 0 40 GIAB Cc1cccnc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@H]2Cc1ccccc1 257210021 BSUQCFRBPSWPFH-CZLVRFMKSA-N 389.543 4.137 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCC[C@H]2C)n1 260737709 NKAUNRLWTGATGM-OAHLLOKOSA-N 385.537 4.344 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@H](N2CCc3ccccc3C2)C1 408613187 XVEVBTMJNFKTRT-FQEVSTJZSA-N 399.332 4.112 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(Cl)cc(Cl)c1O 408626801 IKXQRMMUMXJVDM-UHFFFAOYSA-N 389.691 4.408 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(OCC)c3cccc(OCC)c23)NC1=S 409082296 PRPIEJIUEIATTK-SSZFMOIBSA-N 384.501 4.105 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cccc(F)c3F)cs2)cc1OC 520873084 WBFSTKKQZWNOMX-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC[C@H](c2ccc3c(c2)CCO3)C1 585148865 KAXTZYCZFGJLHV-SFHVURJKSA-N 376.481 4.375 0 40 GIAB C[C@H](NC(=O)N[C@@H]1CCCc2ccc(Cl)cc21)c1nc(C(C)(C)C)no1 623955656 HCJIXDUIMQUAKX-XHDPSFHLSA-N 376.888 4.458 0 40 GIAB COc1cccc(Oc2ccc(C(=O)N[C@@H]3CCCO[C@@H]3CC(C)C)nc2)c1 1529917951 QPFWTXJVINTYRX-TZIWHRDSSA-N 384.476 4.206 0 40 GIAB C[C@H](Cc1ccco1)NC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 2037845352 AXOSVHVLTYUAAF-OAHLLOKOSA-N 383.467 4.322 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCC[C@H](C)C2)cc1C 689477 WJEYCVSUAAWAGI-HYTQYMIGSA-N 382.529 4.394 0 40 GIAB CCNC(=O)[C@]12CC[C@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 703813 JLNZOZGQZBVCEI-MOPGFXCFSA-N 378.303 4.402 0 40 GIAB Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)nc1C 1378918 ZRYNVDXPYONASQ-UHFFFAOYSA-N 381.457 4.030 0 40 GIAB CCN(CC)CCOC(=O)Cc1cc(C)cc2c(=O)cc(-c3ccccc3)oc12 1582684 SFIYTPVSHXBPKV-UHFFFAOYSA-N 393.483 4.196 0 40 GIAB Cc1ccc(C(C)C)c(OCCNC(=O)c2cncc(Br)c2)c1 2171002 NIXBDDVJEBDSMI-UHFFFAOYSA-N 377.282 4.085 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2405846 ZCXOEONGUOUNNN-MOPGFXCFSA-N 391.475 4.028 0 40 GIAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)c1ccc[nH]1 2622432 OWUORXHMNBXQIC-UHFFFAOYSA-N 375.380 4.380 0 40 GIAB Cc1cccc(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)c1C 2796679 CHXWGUSXHJFSBV-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB CCCc1ccc(-c2csc(NC(=O)c3nc4nc(C)cc(C)n4n3)n2)cc1 3372566 ZXIUNKQNOBKDDB-UHFFFAOYSA-N 392.488 4.069 0 40 GIAB CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1 3399556 OHDQECRHSRQERG-CSKARUKUSA-N 392.249 4.361 0 40 GIAB COc1ccc(NC(=O)[C@@H](NC(=O)Cc2cccs2)c2ccc(C)cc2)cc1 3615222 ZPHFBXSFSJKGKU-NRFANRHFSA-N 394.496 4.104 0 40 GIAB aggregator CC(=O)Nc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1 4070188 IPDWHWKNSBHYGK-UHFFFAOYSA-N 396.291 4.331 0 40 GIAB CCC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2 4686922 DLJQKYQXJAQIMN-UHFFFAOYSA-N 390.233 4.065 0 40 GIAB Cc1c(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2c(C)c(O)ccc12 4743451 NTXDVYBUOWRPJN-UHFFFAOYSA-N 399.874 4.060 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)OC23CCCC3)c1 5274435 FFAOGHQZSHJLTJ-SFHVURJKSA-N 392.455 4.062 0 40 GIAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Br)cc1 5323981 RXWHCLVLANRQGX-UHFFFAOYSA-N 388.261 4.136 0 40 GIAB C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@H]1CCCC[C@H]1C 5359242 HWBFZRFLNVYRDS-KKZNHRDASA-N 393.698 4.282 0 40 GIAB O=C1C[C@]2(CC(c3ccccc3Cl)=NO2)C(=O)N1c1ccc2ccccc2c1 5389091 ZPDLEXWJIRCGRR-JOCHJYFZSA-N 390.826 4.320 0 40 GIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1cccc(Br)c1 5714695 GFVNLCGOTILGAC-UHFFFAOYSA-N 398.256 4.327 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N(C)c1ccccc1 6028856 ZBJGKWMBYDEKAS-CYBMUJFWSA-N 378.457 4.362 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3)s2)c(C)c1 6281803 ICXQYJUKMBKPCL-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB Cc1c(C(=O)NC[C@H](c2ccco2)N(C)C)oc2cc(Br)ccc12 6744537 FXKUAUJZLBMHTG-CQSZACIVSA-N 391.265 4.129 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1 6760391 LXXXXHPWFIMLDR-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1 6785933 PJBNANGXEHPIGC-UHFFFAOYSA-N 387.443 4.353 0 40 GIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN(C)c1ccccc1 7115486 VPPYQLMCOPMQJU-UHFFFAOYSA-N 398.894 4.263 0 40 GIAB Cn1c(SCc2csc(COc3ccc(F)cc3)n2)nnc1C1CC1 7172546 FRBMEASIWPWWCA-UHFFFAOYSA-N 376.482 4.159 0 40 GIAB C[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 7418256 HFARFQXSZOMWSL-HIGJEIRPSA-N 387.545 4.337 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)N(C2=CCCCC2)C2CC2)n1C 7442131 UWXVBMMSJXAYCH-UHFFFAOYSA-N 398.532 4.032 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCCCN(C)c3ccccc3)o2)cc1 8023887 BPLJASFVKFIWKI-UHFFFAOYSA-N 376.456 4.406 0 40 GIAB CC(C)n1cc(C(=O)c2cc(F)ccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 8217112 GRWMZCCVWCGYFS-UHFFFAOYSA-N 391.402 4.048 0 40 GIAB O=C1CCCN1c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 9530988 SIKVFPSHBBHNAU-SFHVURJKSA-N 391.496 4.400 0 40 GIAB COc1ccc(CN(C)C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1 9791843 QDMAGQUGSPTTRL-OAQYLSRUSA-N 384.476 4.005 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCCC2 11915819 YFRYVXUWACGSOF-UHFFFAOYSA-N 382.441 4.321 0 40 GIAB Cc1ncccc1C(=O)NCCCn1c(-c2ccc(F)cc2)cc2cccnc21 12222776 CPOLCAOQKVZOBI-UHFFFAOYSA-N 388.446 4.366 0 40 GIAB Cc1cccc(C2(O)CCN(Cc3cccc(Oc4ncccn4)c3)CC2)c1 12328449 HJGOOQHDFIJBCP-UHFFFAOYSA-N 375.472 4.061 0 40 GIAB O=C(N[C@@H](c1nccs1)C1CCN(CC2CCCCC2)CC1)c1ccccn1 12365703 QXNSJCXGICAULT-HXUWFJFHSA-N 398.576 4.302 0 40 GIAB CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12533682 JBVHMFOBRWWLAG-INIZCTEOSA-N 380.492 4.074 0 40 GIAB CCc1ccc(OCC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1 12535902 XMSMPQMSTZHWPR-LJQANCHMSA-N 383.517 4.115 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1N1CCCC1 12557718 KFLPEGFLPAHNDN-JOCHJYFZSA-N 375.472 4.190 0 40 GIAB Cc1cc(NC(=O)[C@H](c2ccccc2)N(C)Cc2nc3ccccc3s2)no1 12888146 JEZRMPSJBQCOGK-FQEVSTJZSA-N 392.484 4.405 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc(S(C)(=O)=O)c1 12973218 PNHQQKSUEZGJBD-LLVKDONJSA-N 386.300 4.230 0 40 GIAB CCOc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1 13006964 LQAJDPTVFQCDLY-UHFFFAOYSA-N 379.445 4.008 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)c1C 13007228 OKTUEAKCTQAVHY-GOSISDBHSA-N 393.487 4.068 0 40 GIAB C[C@H]1c2cccn2CCN1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 14241902 GGEVFWZQUMCEOU-LBPRGKRZSA-N 382.514 4.091 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C(=O)OC(C)C)cc1 14244547 SFXQKAVCUBAEEK-NRFANRHFSA-N 392.455 4.155 0 40 GIAB COC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c1C 14400221 FLMSPXRBGFWHSI-CQSZACIVSA-N 375.852 4.458 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 14831681 KVXDQVPDIAAYOJ-UHFFFAOYSA-N 375.881 4.061 0 40 GIAB Cc1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cc4ccccc4o3)n2)c1 15674408 ZURIXQDWHYWDLL-MJGOQNOKSA-N 375.428 4.099 0 40 GIAB biogenic,in-vitro COc1cc(C)c(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1OC 16469128 SNGNRENQAVHDAH-UHFFFAOYSA-N 385.851 4.163 0 40 GIAB CCNc1c(NC(=O)/C=C/c2ccc(OCC)cc2)c(=O)oc2ccccc12 16681914 IZJFCWXQQSCLEJ-SDNWHVSQSA-N 378.428 4.275 0 40 GIAB CCOc1ccccc1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21 17723794 QGBWGOYJRSXGGP-DTQAZKPQSA-N 391.452 4.182 0 40 GIAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2ON1c1ccccc1 18188053 QOYHOFGUUCNIKW-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC(C)C)C1 19498404 OEXWXCIELMWOAJ-DEOSSOPVSA-N 378.516 4.049 0 40 GIAB COc1cccc(NC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 20543330 OVXSRKCRQGKJBW-UHFFFAOYSA-N 393.409 4.064 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2-c2nc(-c3ccco3)no2)cc1OC 22460083 WPQPBWXEHCCNSF-UHFFFAOYSA-N 391.383 4.266 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)cc1 22907012 YNQBCFSCRJLKMV-HXUWFJFHSA-N 380.875 4.462 0 40 GIAB Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1N 23409314 NECVNLBJVNWHHE-UHFFFAOYSA-N 385.511 4.125 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cc(OC)c3c(c2)OCCO3)cc1 24393127 WVVBDVBFACKJRK-IBGZPJMESA-N 397.471 4.233 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)[C@H](c1ccccc1)N1CCOCC1 25329472 UCJHZZIMYNJTSR-AUUYWEPGSA-N 393.314 4.185 0 40 GIAB COc1ccc(CN(C)C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1F 25960942 GHZNXGWIJKHGEW-UHFFFAOYSA-N 392.496 4.461 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)o2)n1 28575684 REKOCQOOFYRJFP-UHFFFAOYSA-N 377.366 4.090 0 40 GIAB Cc1cccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33271973 ZIGIQVBXOXALMX-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB CC(C)C[C@H]1CC(=O)N(C2(C(=O)Nc3ccc(N(C)C)cc3)CCCCC2)C1 33436023 ZHYGAOYBBMDLEB-SFHVURJKSA-N 385.552 4.289 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1c[nH]c2ccccc12 38780385 OYOLKXIPOXSATO-UHFFFAOYSA-N 383.205 4.233 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)NCc2cccc(OC(C)C)c2)CC1 39762788 KVNAYPCGNDICDJ-UHFFFAOYSA-N 380.532 4.311 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)N[C@@H]2CCCc3ccccc32)cs1 40128570 PEMSAHUWNFMVPC-GOSISDBHSA-N 395.484 4.033 0 40 GIAB O=C(c1cc(Br)cc(Br)c1Cl)N1CCCCC1 41127300 NLFGAALNZUVLBW-UHFFFAOYSA-N 381.495 4.491 0 40 GIAB CCc1cccc(C)c1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 42192417 IBUZWBWHFRJTSV-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1ccc2c(c1)CCC(=O)N2 45984295 MWNYWLIAEDCMGN-CYBMUJFWSA-N 378.403 4.461 0 40 GIAB Cc1c([C@H](C)NC(=O)COc2ccc(N3CCCC3=O)cc2)oc2ccccc12 46650217 CJOKYXMGAMEPJT-INIZCTEOSA-N 392.455 4.124 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)[nH]n3)CC2)cc1 57413382 IPGSDHRNMLXMOM-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)[C@@H](C)c1c(C)noc1C 65476368 FQWLKERBXRKQAT-GJZGRUSLSA-N 383.492 4.357 0 40 GIAB CC(C)(C)C(=O)NCCC(=O)O[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 72307967 ZDHHEJMADVBXNA-ZDUSSCGKSA-N 399.331 4.404 0 40 GIAB Cc1ncc(CNC[C@H]2CCN(c3ccc(F)c(F)c3)C2)n1-c1ccccc1 72312308 LNKWZAPKHZNFBE-QGZVFWFLSA-N 382.458 4.075 0 40 GIAB Cn1cc(CN2CCC(c3cccc(Cc4ccccc4Cl)n3)CC2)cn1 72349985 UOHSCEYOQMCZER-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(CCOc2ccc(F)cc2)C1 72352443 JRBNLKYNXXOWFS-HNNXBMFYSA-N 398.503 4.268 0 40 GIAB CNC(=O)c1cccc(OCc2ncc(-c3ccccc3Br)o2)c1 78904252 MYOKFQXKPMCIDO-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB COCCn1cc(CCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc21 79487802 RRRRBHRXMMRHDS-UHFFFAOYSA-N 376.378 4.276 0 40 GIAB CC(C)c1sc(NC(=O)c2ccc(S(C)(=O)=O)o2)nc1-c1ccccc1 95958940 QOLZRYVHZQWJLP-UHFFFAOYSA-N 390.486 4.182 0 40 GIAB COc1ccc2c(c1)OCC(/C=C1/N=C(c3ccc(OC(C)C)cc3)OC1=O)=C2 96939631 DJNKVCAQLSARAC-RGVLZGJSSA-N 391.423 4.146 0 40 GIAB Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 100744343 OJVSCPAUXSSXCX-BEVDRBHNSA-N 377.440 4.140 0 40 GIAB Cc1cc(Br)c(NC(=O)c2cccc(-n3cncn3)c2)cc1Cl 163660026 ZKWNAUGJYGXECH-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 219687870 MWEAXRZMYPUYRY-CABCVRRESA-N 392.293 4.109 0 40 GIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223495894 ORYPGDMVFLVYFQ-HSZRJFAPSA-N 394.559 4.339 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223755235 RTFZZUVREVINLF-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223882449 CDWNWOLZYGXWRM-PMACEKPBSA-N 378.501 4.226 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)CC1 224330979 GJQDSCNCKRFGSE-UHFFFAOYSA-N 386.923 4.381 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 224665024 HDKAFWXKAPVLPR-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225053145 XWRXXYXVDKFJLR-OAHLLOKOSA-N 376.865 4.050 0 40 GIAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225590458 JCIGPLZFHCHUTJ-CYBMUJFWSA-N 393.742 4.496 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCOc2ccccc2Cl)c1 225780319 XDRHMYBDTOSRNK-UHFFFAOYSA-N 399.299 4.145 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C3CCCC3)CC2)on1 257243907 IJBBJZLAEUITJM-QAQDUYKDSA-N 382.508 4.329 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2cccc(Cc3ccccc3F)n2)C1 257287082 POLGRNQIZTUCSG-JOCHJYFZSA-N 376.431 4.025 0 40 GIAB O=C(CCSc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 390826482 MGXVMXOIZZJVGQ-UHFFFAOYSA-N 376.909 4.287 0 40 GIAB CC(C)c1ccc(CN2CCc3oc(C(=O)N4C[C@@H](C)C[C@H](C)C4)nc3C2)cc1 585111525 CQNSEEJVPAKUBJ-ROUUACIJSA-N 395.547 4.474 0 40 GIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCC(=O)O)CCCCCO2 643581305 JUKIPCXQXVEHNE-UHFFFAOYSA-N 395.499 4.342 0 40 GIAB COc1ccc(-c2nnc(SCc3cc4n(n3)CCC4)n2CC(C)C)cc1 651178994 HLDITLSJMXGMQN-UHFFFAOYSA-N 383.521 4.045 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccsc2)c2ccco2)cc1C 670664239 WGUKZSASSFZCQF-KRWDZBQOSA-N 375.515 4.377 0 40 GIAB COc1ccc(-c2nnc(-c3cccc(CN(C)C)c3)o2)cc1Br 1257970904 RRAVQINSOADXHU-UHFFFAOYSA-N 388.265 4.236 0 40 GIAB O[C@H](c1cccs1)c1ccc(CNc2ncc(Br)cn2)s1 1775970064 ZMFICSZOINISRQ-CYBMUJFWSA-N 382.308 4.056 0 40 GIAB Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)Cc3ccccn3)cc2c1 2037835075 WLEKAWFNPRCOME-UHFFFAOYSA-N 387.439 4.008 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1 875851 PTFTWCMMZIKTKV-UHFFFAOYSA-N 395.484 4.029 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 887472 AKRNQWJWQFZKEH-UHFFFAOYSA-N 376.437 4.013 0 40 GIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)n2)cc1 890718 MQVYJCGWGYVFJG-UHFFFAOYSA-N 399.438 4.035 0 40 GIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Cl)c(Cl)c1 1299961 AUAUILSKCAZRHE-OAHLLOKOSA-N 399.299 4.207 0 40 GIAB O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1 1389012 KYIWXQOFAPTVCE-UHFFFAOYSA-N 385.445 4.050 0 40 GIAB CCOC(=O)c1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1 2211363 SWTGQGXRBXKKIT-UHFFFAOYSA-N 384.395 4.405 0 40 GIAB O=c1/c(=C\c2ccc(-c3ccccc3)cc2)sc2nnc(-c3ccccc3)n12 2396548 ZICANJOALLRSMH-HMMYKYKNSA-N 381.460 4.033 0 40 GIAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCCc1ccc(Cl)cc1 2621033 KGIOSEZDGYFTQI-UHFFFAOYSA-N 392.886 4.096 0 40 GIAB COC(=O)NC(=S)N(c1ccc(C)cc1)P(=O)(OC(C)C)OC(C)C 3110463 IHZVGEZTPXCTTH-UHFFFAOYSA-N 388.426 4.400 0 40 GIAB CC(C)C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 4354082 IEQFVZDONVJTEA-UHFFFAOYSA-N 380.400 4.051 0 40 GIAB COc1cccc([C@@H]2NC(=S)NC(C)=C2c2nc(-c3ccc(C)cc3)no2)c1 4483839 OVODZYPADGKIDR-SFHVURJKSA-N 392.484 4.004 0 40 GIAB CC(C)(C)c1ccc(OC[C@H](O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 4681916 VCAGCCUIXWSXLF-OAHLLOKOSA-N 396.314 4.461 0 40 GIAB COC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2OC)cc1 4708914 MGLZQALNHOCBLD-NRFANRHFSA-N 388.423 4.253 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)c1ccc2c(c1)CCCC2 4894930 JXFWNVWJIBYUIX-UHFFFAOYSA-N 379.485 4.130 0 40 GIAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1Cl 5027630 DWJIGDFGQFQPGD-CXUHLZMHSA-N 375.833 4.252 0 40 GIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc3ccccc23)c(C)c1 5415086 LIKMNVSAQPEOIP-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc(Cl)cc1 5484657 GHFUZCNVUZBCMI-HNNXBMFYSA-N 375.787 4.325 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 5816157 JLNFFKGVYJQRLK-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1 6334951 BWVJOADEPRDBLG-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB CCOC(=O)c1c(NC(=O)Cn2ccc3ccccc32)sc2c1CCCC2 6630331 RLCCXAVLZATQTD-UHFFFAOYSA-N 382.485 4.397 0 40 GIAB COc1ccc(NC(=O)c2ccccc2CSc2nc(C)cc(C)n2)cn1 6822638 QFFCYICAQORVLZ-UHFFFAOYSA-N 380.473 4.042 0 40 GIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC1CC1 6972756 GMTBANMLPASORD-HNNXBMFYSA-N 395.503 4.497 0 40 GIAB COc1cccc(CN(C)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 7334235 FJMJHQHDGMLRKS-UHFFFAOYSA-N 396.487 4.197 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1 7338224 QPYBNUOBVFTZNR-INIZCTEOSA-N 395.434 4.034 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c1 7688080 JYEKAHNYWVACFR-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB O=C(COc1ccc2oc3c(c2c1)CCCC3)Oc1ccc(-c2nnco2)cc1 7758581 XWKWDGZTGJQMFI-UHFFFAOYSA-N 390.395 4.346 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2ccc(Cl)cc2)sc(C(C)=O)c1C 7972047 QUCPRNHTQLYYKO-UHFFFAOYSA-N 394.880 4.140 0 40 GIAB Cc1nnc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)o1 8190164 DZXVAMIWMRNSEM-UHFFFAOYSA-N 397.891 4.495 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)CSc1ncnc2sccc12 8339781 RLLOCEAZKGZGHJ-UHFFFAOYSA-N 386.527 4.052 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1 8471265 BGQLDTSVRQUYIT-UHFFFAOYSA-N 380.425 4.039 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccn2)N1c1nccs1 9216043 GBUQDIKLGOFESX-HNNXBMFYSA-N 395.827 4.048 0 40 GIAB CCc1ccc2nc(Nc3nc(-c4ccccc4OC)cc(=O)[nH]3)nc(C)c2c1 10157427 LVBDLFKMEDLCNP-UHFFFAOYSA-N 387.443 4.003 0 40 GIAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CC(=O)N(C2CCCC2)C1 10810977 VGLYBMLYQNKJTJ-HNNXBMFYSA-N 386.879 4.007 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(C)Cc1ccc(Cl)cc1Cl)c1cccs1 11507705 WFTLUYAJICDCOU-HNNXBMFYSA-N 385.316 4.281 0 40 GIAB O=C(Cn1cc(-c2nnc(-c3ccco3)o2)c2ccccc21)NCc1ccccc1 11695967 KURXLSKCDOBJQY-UHFFFAOYSA-N 398.422 4.268 0 40 GIAB CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)n2nc(C)cc2C)c1=O 12016368 IIINHSIBSOKGFP-UHFFFAOYSA-N 398.466 4.099 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)on1 12118477 FAMZLAZCBIVNGK-OAHLLOKOSA-N 395.438 4.299 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)C3CCCCC3)C1)N2 12181581 FOYFPNYBMHAEGH-YESZJQIVSA-N 398.473 4.298 0 40 GIAB C[C@H](Cc1cccs1)NC(=O)C1CCN(Cc2ccccc2Cl)CC1 12203938 DCFUACLRVQTPHL-OAHLLOKOSA-N 376.953 4.361 0 40 GIAB CC[C@H](CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 12239835 UNGUNQZVTACLJX-LJQANCHMSA-N 385.577 4.350 0 40 GIAB O[C@H](CN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1 12292327 GGAIGNRJBLANSS-GOSISDBHSA-N 384.278 4.150 0 40 GIAB COc1cc(C(=O)Nc2cc(C)nc3c(C)cc(C)cc23)cc(OC)c1OC 12421872 IJAVSGGEHPHTLX-UHFFFAOYSA-N 380.444 4.438 0 40 GIAB COc1ccc2c(CC(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)coc2c1 12627333 RRMBDAMZPQEBNS-IBGZPJMESA-N 375.428 4.224 0 40 GIAB CCCCCC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 12735856 GNXYBEILBOTZJP-UHFFFAOYSA-N 396.896 4.365 0 40 GIAB Cc1cccc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c1C 12869614 ZWLWTZDQEQQLGU-UHFFFAOYSA-N 380.488 4.415 0 40 GIAB C[C@H](C(=O)N1CCC2(CC1)OCCO2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 13655376 ATQBKXLXMNRZHY-AWEZNQCLSA-N 398.890 4.444 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1C 14037437 OSUNQVRPOXTKCL-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1ccc(CCC(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1 15240265 CDUBYCQLVAGQFS-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc1 15882995 HQWFJGWOBGCJEP-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)c1ccc(F)c(F)c1 16207986 HGGQUYNWEQMESY-SECBINFHSA-N 381.400 4.030 0 40 GIAB COc1cc(OC)cc(-c2cc3nc(C)cc(N4C[C@@H](C)C[C@@H](C)C4)n3n2)c1 18210843 KEFOUDLZSOLTGP-GASCZTMLSA-N 380.492 4.204 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@@H](C)O3)cc1OC 19498119 LTIKYALRQOYAEH-UZLBHIALSA-N 395.499 4.324 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccnc3)cc2N1 19520779 DHZSRFAIVMAKOQ-HYVNUMGLSA-N 379.430 4.313 0 40 GIAB COc1ccc(CCN(C)Cc2c([C@H]3CCCO3)[nH]c3ncccc23)cc1OC 19586197 XFFVVRJBVCKTRI-HXUWFJFHSA-N 395.503 4.106 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)C2CCC2)C1 19591041 LRMYTEJXFLTWME-QHCPKHFHSA-N 396.556 4.113 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1 23270462 IRDKWPUYYBEMIT-UHFFFAOYSA-N 399.450 4.482 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)NCc1coc(-c2cccs2)n1 24895072 BOERSOANSWRXKQ-UHFFFAOYSA-N 381.379 4.421 0 40 GIAB CC(=O)c1c(C)cc(C)c(COC(=O)c2ccc(N3CCCC3=O)cc2)c1C 24966400 BRUQSYAFFYVUEJ-UHFFFAOYSA-N 379.456 4.298 0 40 GIAB O=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)NCc1ccco1 25033340 JTMHYYZSMHWHCB-UHFFFAOYSA-N 389.908 4.039 0 40 GIAB O=C(c1cc(-c2cccc(Cl)c2)[nH]n1)N1CCO[C@@H](c2ccc(F)cc2)C1 25109320 IKVDORXCKRTALJ-LJQANCHMSA-N 385.826 4.083 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N(C)[C@H](C)c3cc4ccccc4o3)CC2=O)c1 26142173 POKKNWQVSYKVIY-WBVHZDCISA-N 392.455 4.014 0 40 GIAB C[C@@H](Sc1ccc(F)cc1F)C(=O)NC1CCN(Cc2ccccc2)CC1 26883345 GYGBLAPDQRJKRR-OAHLLOKOSA-N 390.499 4.226 0 40 GIAB Cc1ccccc1Cn1cc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cn1 28238661 FNGQTIDKQTXOII-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)nn(CC(C)C)c2C)cc1 29478452 YKMKCPWLOSVIGS-QFIPXVFZSA-N 383.536 4.461 0 40 GIAB COc1ccc2cc(/C=C/C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2c1 29983707 GBDSXORTVYZLJP-NBILRRPASA-N 389.451 4.160 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC 30755212 LBFACEONHWYYJR-CQSZACIVSA-N 377.868 4.230 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 31176759 IVVXSSMRCMNCOF-KZULUSFZSA-N 398.261 4.500 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)C1CCN(C(=O)c2cccs2)CC1 31332570 JKQCNOSZUGMUIK-AWEZNQCLSA-N 390.936 4.473 0 40 GIAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccccc1 32876589 FRJBOIKPHPCFCB-KRWDZBQOSA-N 391.496 4.407 0 40 GIAB Cc1ccccc1-c1nc(-c2ccccc2OCC(=O)N2CCC[C@@H](C)C2)no1 33325241 BWYKCFYCOHWTJW-MRXNPFEDSA-N 391.471 4.349 0 40 GIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1Cl 33553165 LLRBPGJMGPSSBL-UHFFFAOYSA-N 393.925 4.114 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCCCN2CCO[C@@H](c3ccccc3)C2)cc1 36700043 LCNXDWHATHBKQB-HSZRJFAPSA-N 396.531 4.057 0 40 GIAB CN(Cc1ccc(F)c(F)c1)Cc1cc2c(cc1Br)OCCO2 40059673 OHGPXEUIVBWEJT-UHFFFAOYSA-N 384.220 4.131 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c(C)s1 40074283 VOHWCTXLIFDJCR-ACJLOTCBSA-N 376.497 4.136 0 40 GIAB O=c1[nH]nc(SCc2cccc(Cl)c2)n2nc(-c3ccc(F)cc3)cc12 45971885 GBPDAFLLHQFFNV-UHFFFAOYSA-N 386.839 4.169 0 40 GIAB Cc1ccc(CCCC(=O)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1 48285918 SYFHTILYAOVNRQ-NHCUHLMSSA-N 394.559 4.243 0 40 GIAB Cn1cccc1CN(Cc1cccs1)C(=O)C1(c2ccccc2)CCOCC1 49409990 HUAIDRNAEVVTBX-UHFFFAOYSA-N 394.540 4.364 0 40 GIAB Cc1c(C(=O)NCc2ccccc2C(F)(F)F)nnn1-c1ccc(Cl)cc1 51318125 GWACMNSFSJPZPT-UHFFFAOYSA-N 394.784 4.178 0 40 GIAB CC1CCN(C(=S)SCC(=O)N[C@@H]2CCSc3c(F)cccc32)CC1 57665913 XUZXTTVJGIMBFK-OAHLLOKOSA-N 398.594 4.229 0 40 GIAB O[C@H](CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1C(F)(F)F 60464671 PDSZLINTMWCZLB-ZWKOTPCHSA-N 393.405 4.347 0 40 GIAB C[C@@H](OC(=O)Cn1nc(-c2cccs2)oc1=O)c1cccc2ccccc12 63505018 QDTHDMOQIQZOEM-CYBMUJFWSA-N 380.425 4.022 0 40 GIAB CCc1n[nH]c(NC(=O)Cc2ccccc2C(=O)O)c1-c1ccc(Cl)cc1 71283807 YUFVHVOIDMGYCR-UHFFFAOYSA-N 383.835 4.172 0 40 GIAB C[C@@H]1[C@@H](N2CCCCC2)Oc2cc3c(cc2[C@H]1c1ccc2c(c1)OCO2)OCO3 73312364 BZKPASBEIZXLFA-SBQFXOPASA-N 395.455 4.116 0 40 GIAB O=C(NCCc1nc2c(s1)CCCC2)c1cccc(Oc2nccs2)c1 84374599 KHLVGTGVAZSQPO-UHFFFAOYSA-N 385.514 4.243 0 40 GIAB COC(=O)c1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1 85411950 XDSROEUGFUCECV-QGZVFWFLSA-N 385.489 4.354 0 40 GIAB CC(C)COc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc1 95480423 SJDTUCDULZQBIU-KRWDZBQOSA-N 375.494 4.216 0 40 GIAB O=C(c1cc(-n2cccn2)ccn1)N1CCCCC[C@H]1/C=C/c1cccs1 96008794 JDFDSSDPYQMEQW-IJDCCNJMSA-N 378.501 4.427 0 40 GIAB CCCCc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2C)cc1 96347412 FLKUEUIGIDOLKU-UHFFFAOYSA-N 388.471 4.090 0 40 GIAB COCc1ccc(-c2cc(O)n3nc(-c4ccccc4OC)c(C)c3n2)cc1 100775758 MDMMNHSSUAEELN-UHFFFAOYSA-N 375.428 4.232 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 102592063 VFWBATMBGDBVMQ-OYUDYFSCSA-N 394.858 4.128 0 40 GIAB O=C(Nc1ccc(F)cc1F)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834097 ACDUOUPAFCPMJU-VMFHFQHDSA-N 392.837 4.144 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(N2CCOCC2)cc1 102937449 CLAOJVUEERWFEZ-UHFFFAOYSA-N 394.899 4.188 0 40 GIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 113942287 BDTGIJNFSRQJRM-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 118932187 OVUOVMIMOCJILI-CMGFHMHLSA-N 384.516 4.162 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219372683 QQXSPGUGFWMXBJ-IBGZPJMESA-N 393.487 4.478 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220529523 YKEJAGAEXRXYJB-IBGZPJMESA-N 388.533 4.104 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)COc2ccc(C)cc2)cc1C(C)C 223313198 MEEQJWPYELGSQG-QGZVFWFLSA-N 391.533 4.181 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1C[C@@H]1CCCO1 223326709 QBWXCYYFNXVURZ-CEWLAPEOSA-N 396.560 4.150 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 223832551 QXSRGNDVFCSNLC-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224115766 NJIXDJBZZYYDPH-HSZRJFAPSA-N 392.543 4.485 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1C 224396212 DLBYVZXKAHWPOX-VQTJNVASSA-N 380.492 4.353 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccccc1CC)S(C)(=O)=O 224660481 FCGRIHMUKPQXGG-SFHVURJKSA-N 396.597 4.128 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 224861142 UUGALKZZKWYGQI-UHFFFAOYSA-N 379.787 4.193 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225103264 NEIFQZIEQOFSSY-NRFANRHFSA-N 398.572 4.421 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225131238 CWPXMKXKNZVRFL-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)CCc2c(Cl)cccc2Cl)c1 225362599 FSHSHQPXOJOLCE-UHFFFAOYSA-N 382.243 4.360 0 40 GIAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225454837 PVRKYQBQAXIPTB-IBGZPJMESA-N 398.572 4.419 0 40 GIAB COC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)cc3)CCCC2)c1 225862750 PKZJUYNKFDAAAE-UHFFFAOYSA-N 384.501 4.238 0 40 GIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)c1cnn(Cc2ccccc2)c1 225888659 AIANIWLDWSWMGS-AWEZNQCLSA-N 396.288 4.285 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)cc1 225918008 YARYIHWWXWBJJF-UHFFFAOYSA-N 390.443 4.266 0 40 GIAB COCCN(Cc1cc(C)n(C)c1C)C(=O)c1ccc2nc(Cl)sc2c1 225985404 LBFXSUVUYDODJM-UHFFFAOYSA-N 391.924 4.194 0 40 GIAB NNc1nc2c(Br)cc(NC(=O)c3ccccc3Cl)cc2s1 226310144 HKCQVWLJRRXIBF-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB CC(C)(C[SnH4+2]CC(C)(C)c1ccccc1)c1ccccc1 238790834 BXTRAYAYWNVGKV-UHFFFAOYSA-N 389.171 4.412 0 40 GIAB CSc1ccccc1NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 238858493 KGFIVQZJJJSEOE-UHFFFAOYSA-N 378.881 4.267 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 245226444 XGSWUYDZIAKHAF-NEEVBFIGSA-N 387.483 4.099 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3ccccn3)o2)c1 257230984 GESKPUBZXUOXLW-HXUWFJFHSA-N 377.444 4.036 0 40 GIAB COc1ccc(-c2cccc([C@H]3CN(Cc4cnc(C)s4)CCO3)n2)cc1 257327650 XCETVRQOORIDHC-OAQYLSRUSA-N 381.501 4.096 0 40 GIAB C1=[N+]2N=C(SCc3ccccc3)S[B@@-]2(c2ccccc2)Oc2ccccc21 263593009 AUVSLGMFPQKYQG-JOCHJYFZSA-N 388.326 4.308 0 40 GIAB O=C(c1ccc(O[C@H]2CC2(F)F)cc1)N1CCC(Nc2ccc(F)cc2)CC1 528366446 GRCFZWFMUMXZNC-IBGZPJMESA-N 390.405 4.329 0 40 GIAB Clc1ccc(Cc2nc(CNc3ncnc4c3ncn4C3CC3)cs2)cc1 585139177 GXTVTKDVMVTFEW-UHFFFAOYSA-N 396.907 4.474 0 40 GIAB Cc1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3ccccn3)cs2)cc1 585294507 HENGOKDZSPNIAM-LJQANCHMSA-N 378.501 4.436 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)C[C@@H]1CCCC(F)(F)C1 685292830 YLSKNKAAPSMHNF-GFCCVEGCSA-N 385.398 4.293 0 40 GIAB O=C(CCCC1CCCCC1)N1CCC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2 2037977804 KKZWUAVSZMDMQW-XMMPIXPASA-N 398.547 4.162 0 40 GIAB O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1I 683108 MPGBFGBEYOMPSI-UHFFFAOYSA-N 390.176 4.369 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2 687036 STCAOWJZRKINSX-NSHDSACASA-N 387.457 4.031 0 40 GIAB CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 829907 ZWQKESFLARJGKG-UHFFFAOYSA-N 394.496 4.083 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 1082851 WGDGHKYMTXBXPG-HMMYKYKNSA-N 399.402 4.259 0 40 GIAB Clc1ccc(SCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1 1404362 QRAVHOBHERRTSC-UHFFFAOYSA-N 398.919 4.321 0 40 GIAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C)CC4)ncnc32)cc1 1447705 OKIPZGMIHXBQFB-UHFFFAOYSA-N 383.499 4.148 0 40 GIAB O[C@]1(c2cccs2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744552 PAWNFBJWJJTVRK-SFHVURJKSA-N 381.443 4.417 0 40 GIAB Cc1cc2c(OC[C@@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1 2032320 UUOJIACWOAYWEZ-GOSISDBHSA-N 380.488 4.469 0 40 GIAB world COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 2222058 ZJHNIKZTHFWZRG-IZZDOVSWSA-N 398.484 4.043 0 40 GIAB Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1 2417892 LAQIBEHWRBFZQH-UHFFFAOYSA-N 377.469 4.135 0 40 GIAB COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)c(OC)c1 2654780 DUXLIQCPWLOWQW-UHFFFAOYSA-N 388.803 4.129 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NC[C@H]2CCCO2)cc1 3214525 DSGPLFVWWNYSPO-QGZVFWFLSA-N 398.484 4.074 0 40 GIAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2cc1C(C)C 3516776 COBKNIZAMPDHMQ-IQMFZBJNSA-N 396.487 4.226 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)c1 4138364 JHIKIUNIPVGYPM-UHFFFAOYSA-N 391.500 4.311 0 40 GIAB CCCOc1ccc2ccccc2c1[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O 4540718 DHUODMFQYDKZEE-UHFFFAOYSA-N 392.459 4.283 0 40 GIAB COc1ccccc1-c1nnc2sc(-c3ccccc3Br)nn12 4664946 QHNZGJUDDBGTMR-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1S 4666237 SLKVZVWZWZGCHA-LIKPIUCQSA-N 383.472 4.372 0 40 GIAB Cc1ccc([C@H]2CC(=O)c3cnc(NC(=O)CCc4ccccc4)nc3C2)cc1 4777110 RYFLPYPIKLYSGK-LJQANCHMSA-N 385.467 4.269 0 40 GIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 4856963 JYTHTIFEOKAXGK-QFIPXVFZSA-N 392.480 4.235 0 40 GIAB CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C=C/NCc1ccccc1 4872097 ZDAHJYAGZLPZLB-BUHFOSPRSA-N 390.512 4.488 0 40 GIAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1CCC1 5185801 MPRASHFTNTXIEI-UHFFFAOYSA-N 381.222 4.215 0 40 GIAB Cc1ccc(OCCCN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1 5234818 ZFQFXUNXONTNPT-UHFFFAOYSA-N 388.261 4.064 0 40 GIAB COc1cc(CSc2nnc3n2CCCCC3)c(OC)cc1Br 6097381 VGTAMCGMAXQGKM-UHFFFAOYSA-N 398.326 4.077 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2[nH]1 6649680 MKUWVXPQXJZRFL-GFCCVEGCSA-N 382.514 4.484 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 6874577 FYBAMROHWRNDIF-UHFFFAOYSA-N 388.395 4.192 0 40 GIAB COc1ccc(N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC 7239562 SKYOKCDXPUWENF-KRWDZBQOSA-N 390.483 4.410 0 40 GIAB CC(=O)Nc1cccc(C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1 7309322 OCLVSYRANNBZGM-UHFFFAOYSA-N 377.371 4.234 0 40 GIAB O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)N(C1=CCCCC1)C1CC1 7440187 NSSAPJGRALCPDD-UHFFFAOYSA-N 393.270 4.038 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1csc(-c2ccsc2)n1 7453236 XYGIWUOJYAIPND-UHFFFAOYSA-N 397.447 4.359 0 40 GIAB CC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 7608368 FUSQHFYCCCZQNC-UHFFFAOYSA-N 384.863 4.034 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)COc2ccc(F)cc2Cl)cc1 7828922 OPXWPPBRCXLSEX-UHFFFAOYSA-N 378.875 4.016 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 8051148 FETWDCVCRYZHOE-OUZREKFBSA-N 398.934 4.355 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cccc2ccccc12 8131345 LKURDFOHZPGQPX-ZDUSSCGKSA-N 378.457 4.348 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCCSCc1ccccc1Cl 8497004 VKHDJPJNKWWCAD-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB Cc1cccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C(C)C)c1 9198342 YYFRQUFOAZNZAN-UHFFFAOYSA-N 391.500 4.363 0 40 GIAB CCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1 9573621 OIKNTOGCFIVCCI-UHFFFAOYSA-N 388.431 4.110 0 40 GIAB C[C@H](Oc1cccc2c1CCC2=O)C(=O)Nc1ccc(Br)cc1F 11100699 QCBKMSMHHMKSRH-JTQLQIEISA-N 392.224 4.123 0 40 GIAB COc1ccc2c(c1)CCc1c-2nc2c(c(C)c(C)n2Cc2ccccn2)c1N 12325010 CNMCNGTXDUUYRB-UHFFFAOYSA-N 384.483 4.453 0 40 GIAB COc1cccc2cc(/C=C/C(=O)N(C)CC(=O)Nc3cccc(C)c3C)oc12 12787983 JYTSURLIOCUZHS-VAWYXSNFSA-N 392.455 4.169 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1 12876235 PHCSCKVTFJEQRK-IBGZPJMESA-N 399.487 4.017 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C(C)C 13041161 QCECHWGORXQCEL-UHFFFAOYSA-N 381.520 4.244 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 13655631 HCQGMHVJVCJQOS-HNNXBMFYSA-N 381.863 4.312 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)c1 14122061 GXIRVPPHELFOTO-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 15389503 PXPCNQYBNOKXSB-JTQLQIEISA-N 391.290 4.443 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nnnn32)c(C)c1 15866235 OWTYXQJOAUMWKG-SJORKVTESA-N 384.281 4.199 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCc1cccs1 16848972 CNDBSJPLPFZBLL-UHFFFAOYSA-N 386.502 4.098 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 18109988 PBOXPNFYOKJACS-QWHCGFSZSA-N 377.893 4.469 0 40 GIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccc(Cl)cc4)C[C@H]23)cc1 19019413 QUVMZMUSRLGTDL-DNVJHFABSA-N 398.934 4.185 0 40 GIAB Cc1ccc([C@H](NC(=O)Cc2ccc3c(c2)C[C@H](C)O3)c2ccncc2)cc1C 19213565 CQXPBJNPMFMKOY-AVRWGWEMSA-N 386.495 4.470 0 40 GIAB COc1c(CN2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)c(C)nn1C 19715713 PUKBXHHZDCAKSG-QGZVFWFLSA-N 381.524 4.047 0 40 GIAB Cc1cc(C)cc(C2(C(=O)N[C@@H](C)CCN3CCCCCC3)CCOCC2)c1 19717577 CZUNDFIMPRCCNG-NRFANRHFSA-N 386.580 4.122 0 40 GIAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1 22245979 JJAQBRJAHXSIJN-UHFFFAOYSA-N 396.491 4.297 0 40 GIAB CCOc1ccccc1CNC(=O)CSCc1ccc(Br)cc1 22508660 AZLQLKHGPPUHKD-UHFFFAOYSA-N 394.334 4.397 0 40 GIAB Cc1nn(-c2ccc(C(=O)Nc3cccc(C(=O)N(C)C)c3)cc2)c(C)c1Cl 22509845 IGTVXUYNTUXASK-UHFFFAOYSA-N 396.878 4.097 0 40 GIAB Cc1cccc(CN2CCN([C@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)c1 22925455 KSTBRSRHSBFJSQ-QGZVFWFLSA-N 380.467 4.063 0 40 GIAB CCOc1ccccc1NC(=O)c1cc(=O)c2ccc(Br)cc2o1 27793886 MMBGDKOGWLPEGH-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)NC1CCCCC1 28227646 VJASUJRUGXJHNU-UHFFFAOYSA-N 395.276 4.287 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2ccc(COc3ccccc3Cl)o2)n1 28239246 DKVPDONCHPGMKS-UHFFFAOYSA-N 387.867 4.145 0 40 GIAB O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Br)cc1 29712708 SBPBMYXQZAFFLB-UHFFFAOYSA-N 381.229 4.327 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cnc2onc(C)c2c1 30476448 GGAJSODLAGHTPO-UHFFFAOYSA-N 393.468 4.444 0 40 GIAB CSc1ccc(N2C[C@H](C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 30997294 ZCFRSORIGQCGBR-LJQANCHMSA-N 392.524 4.077 0 40 GIAB COC(=O)c1ccccc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12 32491662 DRBJLBQTMANEFV-UHFFFAOYSA-N 391.452 4.031 0 40 GIAB NC(=O)CSc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 32904341 VCUUKDJLGBLFHA-UHFFFAOYSA-N 377.469 4.260 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 33565867 KSDPIXBVRZCMOK-NRFANRHFSA-N 380.488 4.499 0 40 GIAB Fc1ccc(-c2nnc3sc(-c4ccsc4)nn23)cc1Br 36358340 POIBTJDJCYLCBN-UHFFFAOYSA-N 381.255 4.483 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1 36739505 MNUQECNBBGQZLA-UHFFFAOYSA-N 399.454 4.080 0 40 GIAB CCCn1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)c(=O)c2cc(C)ccc21 38652378 SRRYPVPQGPHEIO-UHFFFAOYSA-N 389.411 4.166 0 40 GIAB O=C(C1CCN(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 39749696 RZKKUBHQJYPWJT-UHFFFAOYSA-N 376.544 4.380 0 40 GIAB CCn1cc(C(=O)OCC(=O)N2CCC[C@@H]2c2cccs2)c2ccccc21 40010001 QMFPWYMRLICLTC-GOSISDBHSA-N 382.485 4.243 0 40 GIAB CCN(Cc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)C(F)(F)F 40090455 HSEFBCBAPNJDIF-VAWYXSNFSA-N 376.378 4.249 0 40 GIAB O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Oc2ccc(F)cc2)nc1 40107086 FXMBIRWOQLGIHG-UHFFFAOYSA-N 399.809 4.035 0 40 GIAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(SC)cc2)CC1 43855540 YOKGSIBPRAYLBG-UHFFFAOYSA-N 399.516 4.300 0 40 GIAB CC[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(OC)cc1 44936229 ARYQIIRDHCXNGX-DENIHFKCSA-N 384.495 4.314 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)N1CCC(Nc2ccccc2)CC1 48292269 BXAPZRBVTOLION-UHFFFAOYSA-N 379.287 4.475 0 40 GIAB Cn1c([C@@H]2CCCCN2S(=O)(=O)c2cccc(Cl)c2)nc2ccccc21 48314035 AZKKMQLBMKJWSW-SFHVURJKSA-N 389.908 4.143 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)N2CCCCc3ccccc32)cs1 49726922 RDBQFXAKUMEPHI-UHFFFAOYSA-N 395.484 4.209 0 40 GIAB O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cccc(C(F)(F)F)c1 55214938 SHFZKJFKOZLLSX-UHFFFAOYSA-N 397.828 4.120 0 40 GIAB C[C@@H]1CCCCN1Cc1ccc(CNC(=O)CCOc2ccccc2F)cc1 57984828 GORIYPUTDOQKGU-GOSISDBHSA-N 384.495 4.285 0 40 GIAB Cc1ccc(-n2nc(C)c(NC(=O)c3cnn(Cc4ccccc4)c3)c2C)cc1 58066874 BXXOBESUCFXIIQ-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB COc1ccc(OC)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1 58158145 GJSPUARARIEURU-UHFFFAOYSA-N 377.481 4.038 0 40 GIAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5)CC4)[C@H]3C=C12 61992865 KOEZUQWSZXYTHE-FSIRCMOZSA-N 394.559 4.123 0 40 GIAB biogenic Cc1nc(C(C)(C)C)nc2sc(C(=O)NCCc3ccc(O)cc3)c(C)c12 69737540 QZFDUFUXAYPTAQ-UHFFFAOYSA-N 383.517 4.284 0 40 GIAB CC(=O)NC(C)(C)c1noc(-c2sc(-c3cccc(Cl)c3)nc2C)n1 71905159 IIGQLSLHMRXQPX-UHFFFAOYSA-N 376.869 4.193 0 40 GIAB C[S@](=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 72301102 HWYVBKJYXBRLPL-XMMPIXPASA-N 377.531 4.273 0 40 GIAB Cc1cc(-c2snnc2[C@@H]2CCCN(Cc3cc(F)cc(F)c3)C2)on1 72396698 VIWUYVKAHVTTJY-CYBMUJFWSA-N 376.432 4.159 0 40 GIAB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 89280222 TZVMTCRFALPQMV-UHFFFAOYSA-N 389.455 4.055 0 40 GIAB O=C(NCC(O)(c1cccs1)c1cccs1)C1(c2ccc(F)cc2)CC1 90617302 VCDBVEQSZAQLQX-UHFFFAOYSA-N 387.501 4.033 0 40 GIAB O=C(NCc1ccn(-c2c(F)cccc2F)n1)c1ccc(-c2cscn2)cc1 95441475 BOVHBBVQQMJGBF-UHFFFAOYSA-N 396.422 4.204 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)OC 96384731 MXJCPSXGEJPWFL-JOCHJYFZSA-N 389.451 4.437 0 40 GIAB O=C([C@@H](c1ccccc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1)N1CCCC1 106109152 KVKFVCBFVPEJGQ-NHCUHLMSSA-N 384.907 4.077 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)c1 136689220 IRCAHNQMDNYJAC-HBGVWJBISA-N 388.467 4.257 0 40 GIAB CCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 217480186 YTTXJKBVSCFJAW-OAHLLOKOSA-N 390.505 4.026 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccccc3Cl)n2)c1 219062678 PLITYCMTRKJXRO-CQSZACIVSA-N 385.851 4.124 0 40 GIAB Cc1cccnc1NC(=S)NCC1(c2cccc(Cl)c2)CCOCC1 224021311 LYCCRBSTNHJFEK-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1 224522817 UVMYZWGEHQDIPL-LJQANCHMSA-N 381.516 4.442 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1cccc(OC)c1 225495119 AQTLUQOWEGFSDV-QHCPKHFHSA-N 381.516 4.480 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225712605 OSUQXSWMSQCDQF-QFIPXVFZSA-N 396.531 4.178 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)cc1C 225879466 VPDJDRLXNYGNBL-UHFFFAOYSA-N 375.534 4.347 0 40 GIAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)C1 226011295 AZJGCDVTXZMJDG-CYBMUJFWSA-N 381.977 4.376 0 40 GIAB Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1-c1ccc(C(=O)O)o1 226351724 ORIWCOFHENABPC-UHFFFAOYSA-N 386.473 4.347 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)ccc2-c2ccc(C(=O)O)o2)cc1 226354996 XURWRHAAHKADDP-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1)c1cccc(F)c1F 257204585 AVIAPGJJHKHEGY-HDJSIYSDSA-N 398.413 4.114 0 40 GIAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NC1CCCCCC1)[C@]1(C2)NC(=O)c2ccccc2N1 257227558 FPXHHXMDWZMCJP-NNFIXVBKSA-N 395.547 4.204 0 40 GIAB Cc1nc(C)c(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)s1 257249455 JILHQFNCZVYAFA-GOSISDBHSA-N 399.491 4.384 0 40 GIAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cccc(Cl)c2)o1 408560562 DJELIBBWQXNZEZ-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)c1 409108524 WMBBCBJYYUKBGP-WOJGMQOQSA-N 398.484 4.082 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3O)[C@](O)(C(F)(F)F)[C@@H]2C1 409362865 HDHGHFIGWDRNCJ-BBEGDGIKSA-N 398.425 4.307 0 40 GIAB O=C(CCSc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 575616309 JOBNCFXQJOQWAE-UHFFFAOYSA-N 381.448 4.161 0 40 GIAB CC(C)N1Cc2ccccc2C2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1 585105730 PBGSIONVWUKNHS-UHFFFAOYSA-N 380.507 4.153 0 40 GIAB CO[C@@H](C(=O)Nc1ccc(Cl)cc1Nc1ccc(F)cc1)[C@H]1CCOC1 614952727 JYVIWYPDOTXFMN-KPZWWZAWSA-N 378.831 4.213 0 40 GIAB Cn1cncc1[C@@H]1C[C@H]1C(=O)N1CCC[C@@]1(C)Cc1ccc(C(C)(C)C)cc1 618105568 GXRPLAKVMGWPHN-REHUZNOOSA-N 379.548 4.445 0 40 GIAB O=C(Nc1ccc([C@@H]2CCOC2)cc1)Nc1ccc(Oc2cccnc2)nc1 1562941055 RZQKEGVZXNDMPB-MRXNPFEDSA-N 376.416 4.417 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1ccc(O)cc1)C(=O)c1cncc2sccc12 1616043637 PDYIILGOAJEADG-QGZVFWFLSA-N 395.528 4.129 0 40 GIAB COc1cc(C(=O)NCc2cc(-c3ccsc3)cs2)cc(OC)c1OC 1888976921 KRJBVMPQSVFEIX-UHFFFAOYSA-N 389.498 4.432 0 40 GIAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccccc2)c2ccccc21 2037872729 GXYWLAGPPMRFTF-UHFFFAOYSA-N 378.472 4.097 0 40 GIAB COc1cccc(-c2nn3c(-c4cnn(-c5ccccc5)c4C)nnc3s2)c1 632847 WWSZXBMMAJMGSU-UHFFFAOYSA-N 388.456 4.023 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3cc(C)ccc3O)c2c1 955760 NDYJMWGFJCZSFC-UHFFFAOYSA-N 394.427 4.346 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N(C)C)o2)cc1 973796 KKNSNHDRKRIIQA-UHFFFAOYSA-N 376.865 4.202 0 40 GIAB COc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1OC 1061055 HTCLRAIYUXGJTC-UHFFFAOYSA-N 383.425 4.383 0 40 GIAB O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)cc1 2136661 ROHYDXKDQJGMQO-UHFFFAOYSA-N 399.491 4.015 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2F)oc1N1CCCCC1 2497622 ROIIBAVRFFUDQI-UHFFFAOYSA-N 386.448 4.304 0 40 GIAB CCSc1nnc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Cl)c2C)s1 2778373 KWXKBNWHXYISMG-ZCFIWIBFSA-N 399.851 4.027 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)CCc3ccccc3OC)n2)c1 3367106 FHANWZBKVQHNIR-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1F 3380590 MOPSHJDGLQIUPG-UHFFFAOYSA-N 388.748 4.209 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccccc4C)n3n2)c1 4374742 DCTCFBUYZFGKHP-UHFFFAOYSA-N 376.485 4.047 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 4517752 HEIBYCSXEUWCLD-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 4889079 HQCAZEOSSBVLQO-VJBWXMMDSA-N 398.462 4.300 0 40 GIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2Cc1ccccc1 4936871 MPIIFHUCGRDDJN-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB CC1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 5043778 VWFHIXLNODBBMO-HXUWFJFHSA-N 387.907 4.043 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 5084090 PFLHIGBQVOEFOY-UHFFFAOYSA-N 383.498 4.426 0 40 GIAB COCCn1c(SCc2ccc(Cl)cc2)nc2c([nH]c3ccccc32)c1=O 5106709 ZMBLZDLAXXDWLL-UHFFFAOYSA-N 399.903 4.470 0 40 GIAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCc3ccccc3)nc2c1 5121656 JVBNIBGAVQYKEU-UHFFFAOYSA-N 381.545 4.441 0 40 GIAB Cc1cc(C)n(-c2nc(N3CCCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1 5532741 FZPHVEGMDOBTSQ-UHFFFAOYSA-N 397.548 4.335 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1 5691300 QUUOUZNWFMXYBD-CYBMUJFWSA-N 390.277 4.046 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)c1ccccc1 5990076 YVFUNTYSNQBQBD-NRFANRHFSA-N 393.870 4.425 0 40 GIAB O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1 6467782 RWBBQZPTVFQCIU-UHFFFAOYSA-N 383.860 4.456 0 40 GIAB COc1ccc(CCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 6599978 OWHOLCIEFHGXJW-SFHVURJKSA-N 396.512 4.450 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1 6876293 ZSVZGAQGGCMYNG-UHFFFAOYSA-N 383.922 4.255 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(NC3CC3)s2)cc1 7577729 YERJKOPQJGVQGE-NSHDSACASA-N 390.534 4.070 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)COc3ccc(Cl)cc3Cl)n2)cc1 7721145 XASZSQSVEKHKTP-UHFFFAOYSA-N 392.242 4.047 0 40 GIAB COc1cccc(C[C@@H]2SC(=O)N(c3ccccc3Cl)C2=O)c1OC 8168951 WLUGVJSCRRJTKN-HNNXBMFYSA-N 377.849 4.168 0 40 GIAB CCc1cc2c(CSc3nnc(-c4ccccc4)o3)cc(=O)oc2cc1O 8281718 YMDYDWGVBNFKJX-UHFFFAOYSA-N 380.425 4.403 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(C)cc1 8413485 CEJXIKLKCMBYGN-UHFFFAOYSA-N 396.487 4.020 0 40 GIAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)c1 8845824 OOBUVVMPNPBJLJ-NRFANRHFSA-N 377.444 4.136 0 40 GIAB CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 9062198 OTNFOEQZJZHKPS-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB Nc1c(C(=O)Nc2ccccc2F)c2ccccn2c1C(=O)c1cccs1 9316977 AYNQNXVJHXMWQG-UHFFFAOYSA-N 379.416 4.205 0 40 GIAB COc1ccc(CCc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)cc1 9355790 UAACQMLSYVARHJ-UHFFFAOYSA-N 387.892 4.167 0 40 GIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccccn2)c1 10395160 RDTNCIQPXMCCPW-UHFFFAOYSA-N 385.423 4.300 0 40 GIAB Cc1cc(NC(=S)NCCSc2ccccc2)ccc1N1CCCC1=O 10951475 GZIJHAZWPYCNED-UHFFFAOYSA-N 385.558 4.201 0 40 GIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1C 11452422 SRNKAEUXIWLJHJ-UHFFFAOYSA-N 393.468 4.264 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)CCC3)cc1Cl 12527709 XNRDBMDACFWORF-UHFFFAOYSA-N 398.919 4.449 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 12616438 GCCATUZPPGVRND-UHFFFAOYSA-N 393.418 4.261 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(C)ccc2OC)c(OC)c1 12772769 ZZLFRKYSUAVIOU-GPVYEGESSA-N 381.472 4.398 0 40 GIAB COc1ccc([C@H](NCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 12803267 MLSAYSIMSRGBJK-XMMPIXPASA-N 388.467 4.216 0 40 GIAB CSCc1c(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)oc2ccccc12 12914863 NRWZTAUFDQGPAD-UHFFFAOYSA-N 380.469 4.457 0 40 GIAB CN(Cc1ccc(Cl)cc1)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 13073994 VEIAWEOTCYHLCM-UHFFFAOYSA-N 391.943 4.256 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(c1cccc(C)n1)C3=O 13228267 YGKJIBLNCCEUCV-OAQYLSRUSA-N 398.418 4.260 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)Nc4nccs4)cc3)coc2c1 13693617 MNQDNUYRTUGEIY-UHFFFAOYSA-N 394.408 4.303 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2ccccc21)c1ccccc1 14737630 XKFQBMXMPHKIFT-KRWDZBQOSA-N 398.466 4.166 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C)ccc1OCc1c(C)noc1C 15250718 OUSUEDSWUSZSNI-OAQYLSRUSA-N 393.443 4.075 0 40 GIAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)NCc1ccco1 16850105 RTCSKBOPBGMPLI-UHFFFAOYSA-N 381.379 4.357 0 40 GIAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 19020491 QTNJZGDTSIYJMT-HXUWFJFHSA-N 392.330 4.478 0 40 GIAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)C)C1 19528879 MCYIVCASJVOBFJ-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB COc1ccc2[nH]cc([C@H](O)CN3CCC[C@@H](COc4ccccc4F)C3)c2c1 19563206 LXLWQXIHUUKAHK-OPAMFIHVSA-N 398.478 4.140 0 40 GIAB CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cc2ccccc2o1 19589254 SOYUJYCKRUNOJQ-WOIUINJBSA-N 378.447 4.274 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1cccc(OC)c1 20456506 GYTNGTRHARALNX-FOIQADDNSA-N 384.476 4.020 0 40 GIAB Cc1ccc(C)c(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 22182842 SDWPFGDSMSDPEU-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccs1 23435560 VFMHOQHISVQMEV-UKRRQHHQSA-N 376.909 4.131 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3[nH]c4c(c3C)C(=O)CCC4)cc2)cs1 24657888 KRMMAULUWMXCEC-UHFFFAOYSA-N 393.512 4.247 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 24843284 QOSYHKIPHRTPCK-LEXWJZDZSA-N 380.532 4.071 0 40 GIAB c1ccc(-c2nnc3n2[C@@H](CSc2nnc(-c4ccco4)o2)CS3)cc1 26019334 QCTDGBREIYXSEI-GFCCVEGCSA-N 383.458 4.027 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1C 27744098 JWLALKMRPFRMSP-HNNXBMFYSA-N 381.432 4.076 0 40 GIAB CCc1nc(OCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1 33287313 YUROXHAJCINBOY-UHFFFAOYSA-N 375.350 4.229 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1nc(-c2ccccc2)oc1C 40159939 JTUUNWANWNSLNL-UHFFFAOYSA-N 378.428 4.084 0 40 GIAB COc1ccc(-c2noc(CCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 41097935 AGHQSCFOQYRYEE-UHFFFAOYSA-N 382.807 4.234 0 40 GIAB Cc1ccc([C@](O)(CCNC(=O)Nc2nc3ccccc3s2)C(F)(F)F)o1 46918829 OUTBIYHZVPFXFC-MRXNPFEDSA-N 399.394 4.159 0 40 GIAB C[C@H](c1ccccc1Cl)N(CN1C(=O)NC2(CCCCC2)C1=O)C1CC1 48275710 PUKVBHTVFPWLTN-CQSZACIVSA-N 375.900 4.078 0 40 GIAB COCCOc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2Cl)cc1OC 49158170 ILDCJUYQMQITSI-GFCCVEGCSA-N 381.831 4.004 0 40 GIAB Cc1nc([C@@H]2CCCN2C(=O)C(C)C)nc2c1CCCN2CCc1ccccc1 72373796 NDWMCBYGNPQPEH-NRFANRHFSA-N 392.547 4.100 0 40 GIAB O=[S@@](Cc1csc(-c2ccoc2)n1)Cc1nccn1Cc1ccccc1 95962837 XPPLNHTVLLCBRE-AREMUKBSSA-N 383.498 4.097 0 40 GIAB CO[C@H](CNC(=O)CCc1ccccc1Br)c1ccccc1C 96105040 WCPKAFNRQFRWOH-GOSISDBHSA-N 376.294 4.194 0 40 GIAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1 100980641 UGXIXZLBSIFVFE-STEAMIEHSA-N 384.378 4.120 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@H]1c1cc(Br)ccc1O 101060224 LQDZIHXXJZXSNI-ZDUSSCGKSA-N 383.039 4.001 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCSc1ccc(Cl)cc1 216333950 QDHJNZUDCJPQEX-GOSISDBHSA-N 379.909 4.415 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222659095 JYDMERPAVDSCLU-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223102494 IBHCYTFXBWHMKY-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 223718674 AYAGRXNCSNKJIW-QFIPXVFZSA-N 394.559 4.302 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(C(=O)OC)ccc1OC 223869283 YGOLGNRYRGPVJT-FQEVSTJZSA-N 397.471 4.157 0 40 GIAB CCOc1ccc(S(=O)(=O)N(CC)c2cccc(Br)c2)cc1 224582614 JPPANPWZVGRJRN-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224840827 NNQMBCPHAZJUPN-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225054081 FAFVMGTVXLWMRV-MOPGFXCFSA-N 398.572 4.419 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CCC(N2CCc3sccc3C2)CC1 225689379 GFDHNHCXJABCGB-UHFFFAOYSA-N 392.927 4.132 0 40 GIAB CCOCCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OC)c(C)n1 225885059 QQBHGUXSBABTDU-UHFFFAOYSA-N 380.529 4.221 0 40 GIAB CCC(CC)C(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(N)=O)CC1 257236367 HBUYHJZFSUEVTI-UHFFFAOYSA-N 398.572 4.488 0 40 GIAB Cc1noc(C)c1-c1cncc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257249470 JINPGABMMGWBDS-KRWDZBQOSA-N 384.386 4.004 0 40 GIAB Cc1cncnc1[C@@H]1CCCCN1Cc1ccc(-c2ccccc2C(=O)O)o1 257312733 UPHXDJFVQMGWAI-IBGZPJMESA-N 377.444 4.470 0 40 GIAB Cc1noc(C)c1-c1nccc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257335638 YLDJBBSGKBRNAJ-INIZCTEOSA-N 384.386 4.004 0 40 GIAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2cccc(F)c2)c2ccccc21 257345031 ZZQOWFSMLBJXPM-UHFFFAOYSA-N 396.462 4.236 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)c2C)cc1 408711408 SSJYFPRJXNMZII-XGHQBKJUSA-N 398.528 4.023 0 40 GIAB O=C1NC(=O)/C(=C\c2cn(CCSc3ccc(Cl)cc3)c3ccccc23)N1 408785231 VBVDJQUMWKNUCA-GZTJUZNOSA-N 397.887 4.267 0 40 GIAB Cc1ccc2ncc(-c3cccc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)n3)n2c1 585262759 CMWHAQJWTVPDBS-QGZVFWFLSA-N 376.504 4.457 0 40 GIAB CCOc1cccc([C@H]2C[C@@H]2NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1 606422264 JCMSPBSJNYJFMC-MOPGFXCFSA-N 378.428 4.035 0 40 GIAB O=C(N[C@H](CCc1ccccc1)c1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CO)C2 663742704 JILHUMCWCGGXOD-IZBOUPIGSA-N 378.516 4.163 0 40 GIAB CCN(Cc1ccccc1NC(=O)N1CC(Cc2ccc(C)cc2)C1)C(C)=O 665534259 NDOQFRCYMKGOAP-UHFFFAOYSA-N 379.504 4.070 0 40 GIAB O=C(NCc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2ccsc2)s1 1775967522 VEWXZVYBAZAUQH-OAHLLOKOSA-N 376.478 4.149 0 40 GIAB O=C(C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)N1CCC(F)(F)CC1 1889133993 MDARIWFPVKOZRJ-UHFFFAOYSA-N 390.396 4.175 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2c1CC[C@H](C)C2 719337 CSZJIQSHZDOBNJ-HNNXBMFYSA-N 392.565 4.110 0 40 GIAB Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3F)n12 877105 FQVCEDZTTHWIPI-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccnc1 1361245 XYYVDGYZHDMKTE-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)C2CC2)s1 1365923 DKNJJTLHTWTBIJ-HNNXBMFYSA-N 388.455 4.100 0 40 GIAB COc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1OC 1412095 JCSFTTXFSXBATQ-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB O=C(N[C@H](C(=O)O)c1ccccc1F)OCC1c2ccccc2-c2ccccc21 2583181 HFDAWMNMWMAJCX-NRFANRHFSA-N 391.398 4.490 0 40 GIAB Cc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 2594702 ULMAOXACKYSGHV-OAHLLOKOSA-N 391.855 4.226 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@@H]1CCCO1 2628218 SREDNEJYSXXYJI-SFHVURJKSA-N 394.496 4.396 0 40 GIAB CC(C)CN(CC(C)C)C(=O)CSc1nnc(NCc2ccccc2)s1 3317224 BMYWVPNQRUMBMF-UHFFFAOYSA-N 392.594 4.383 0 40 GIAB COc1ccc(C(=O)NCc2nnc(SC(C)C)n2-c2cccc(C)c2)cc1 4059393 RYHCMQUYQXCYON-UHFFFAOYSA-N 396.516 4.015 0 40 GIAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)C4CCCCC4)CC3)nc12 4583558 AAXVCGXDLPJCGI-UHFFFAOYSA-N 377.941 4.487 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 4867248 PLIORKUORBAFSQ-YCIYHOANSA-N 399.877 4.429 0 40 GIAB Cc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)o1 4931215 UMASQPVDQQFTCX-UHFFFAOYSA-N 384.457 4.200 0 40 GIAB CCn1c(SCc2cccc3ccccc23)nc2cc(S(N)(=O)=O)ccc21 5071556 UCMJVRHWAOWFGG-UHFFFAOYSA-N 397.525 4.149 0 40 GIAB C[C@@H](C1CC1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br 5120112 CPXQBJVCCADZTG-AWEZNQCLSA-N 394.334 4.439 0 40 GIAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)c1nc2ccccc2c(=O)[nH]1 5892867 ZEJBWXRWYAVEFS-LLVKDONJSA-N 383.864 4.011 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 6205268 BDGKYHIFJJSRIO-VGOFMYFVSA-N 392.908 4.022 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 6961971 YBJFSBADUNQMLA-LDADJPATSA-N 396.468 4.069 0 40 GIAB COC(=O)COc1ccc2c(=O)c(-c3csc(-c4ccccc4)n3)coc2c1 6962278 OHFQJKKZQANUIN-UHFFFAOYSA-N 393.420 4.135 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 7495666 DCJNHOFCTPYTAW-INIZCTEOSA-N 392.421 4.130 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCCCCC3)sc2n1 7604217 DDSVPRCEAFJDEX-UHFFFAOYSA-N 390.578 4.420 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1nccnc1-c1nc2ccccc2s1 7922433 PIZNMSCWENHVQK-CQSZACIVSA-N 388.452 4.007 0 40 GIAB Cc1cc(NC(=O)c2cccc(CN3CCCC3=O)c2)ccc1Br 8076793 VUNCTXPUWSVYME-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB CCOC(=O)C1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1 8147415 UKCDBYIXLZOQMN-UHFFFAOYSA-N 381.501 4.446 0 40 GIAB Cc1s/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n(C)c1-c1ccc(F)cc1 8332507 YONDDYJIBUTSFM-JZJYNLBNSA-N 396.896 4.144 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@H]3CCCC[C@H]32)CC1 8718124 HZIYRBARCDAVND-OKFMSENYSA-N 380.532 4.120 0 40 GIAB CCOC(=O)c1sc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1C 10127378 WPRVPOAJBWLTNT-ZDUSSCGKSA-N 378.519 4.070 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)cc1 10402599 RMNQZDAFRBKRCL-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(Cn2cccn2)cc1 10822620 SLYJRVPNSZRGQU-UHFFFAOYSA-N 398.846 4.103 0 40 GIAB Cc1nn(C)c2sc(C(=O)N(C)Cc3ccc(Br)s3)cc12 11519113 INYLBNPAIVJMIP-UHFFFAOYSA-N 384.324 4.039 0 40 GIAB O=C(CCc1nc2ccccc2s1)N[C@@H](Cc1ncc[nH]1)c1ccccc1 12507300 KSMQJAYSJGEJIZ-KRWDZBQOSA-N 376.485 4.052 0 40 GIAB CCCCCCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc21 12541361 AAVMIKSZUGGDQO-UHFFFAOYSA-N 398.532 4.004 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2c1 12630133 ZSRDGCVYIURFLC-LJQANCHMSA-N 397.434 4.030 0 40 GIAB Oc1c2c(nc3cc(C4CC4)nn13)CCN(Cc1ccc(Cl)c(Cl)c1)C2 12667023 NDMYTCXNJILLIW-UHFFFAOYSA-N 389.286 4.177 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2cccnc2)c1)c1cccs1 12802152 YJPYRLLLDGKPKX-GOSISDBHSA-N 377.469 4.373 0 40 GIAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)CN3CCSC3=O)n2)cc1 12858622 PVFLXKZQVHTWGT-GFCCVEGCSA-N 375.519 4.431 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12917739 VQCLFBRLTHMMTO-DLBZAZTESA-N 399.922 4.326 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCN1C(=O)COc2ccccc21 12996781 DAFBGULXFAKTBI-UHFFFAOYSA-N 386.879 4.219 0 40 GIAB CN(Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)Nc1cccc(Cl)c1 13730172 PEYXCHIHVUQAHG-UHFFFAOYSA-N 381.863 4.265 0 40 GIAB COc1cc(Cl)c(NC(=O)Cc2csc(-c3ccccn3)n2)cc1OC 14802477 ZGTCJLJYCONOGX-UHFFFAOYSA-N 389.864 4.057 0 40 GIAB C[C@H]1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C[C@@H](C)O1 15979637 KRQFWOAGDLMQCT-OKILXGFUSA-N 380.517 4.246 0 40 GIAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)[C@H]2CC(=O)Nc3ccccc32)n1 19240123 NQSWCOPQYQKOEG-DOTOQJQBSA-N 397.525 4.039 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccnc3)cc2n1 19522347 WKKXPODBWSQTHE-INIZCTEOSA-N 375.398 4.043 0 40 GIAB COc1ccccc1/C=C/CN1C[C@@H](c2ccccc2)[C@@H]2NC(=O)CCCC[C@H]21 19712625 AKWMKRCGNOIJTQ-QMEJWRAOSA-N 390.527 4.235 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3ccccc3)cnn2c1C 19817066 GLEXYFIVPMUKNS-UHFFFAOYSA-N 393.834 4.014 0 40 GIAB COC(=O)c1cccc(NC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 20727880 LWLZWILWCPGNIS-HNNXBMFYSA-N 395.484 4.494 0 40 GIAB CCCOc1c(Cl)cc(C(=O)NC2CCN(C(C)C)CC2)cc1OCC 22989533 XSOOGVVRISMREW-UHFFFAOYSA-N 382.932 4.130 0 40 GIAB O=C(C[C@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1cccc(F)c1 23382343 KBYPQWIOLFRNKF-IBGZPJMESA-N 392.434 4.035 0 40 GIAB CN(C)c1ccc(CCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 24706750 SMVDNKQAFVACJT-UHFFFAOYSA-N 395.484 4.176 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)c1ccc(-n2cccc2)cc1 28236884 FETCXMHVRIVACL-GJZGRUSLSA-N 390.409 4.439 0 40 GIAB CCOC(=O)c1sc(NC(=O)CN[C@@H](c2cccs2)C(C)C)cc1C 29112931 DBCYGWUEYUUWTI-MRXNPFEDSA-N 380.535 4.220 0 40 GIAB Cc1ccc(-c2ccc(OC[C@H](O)COCc3ccc4c(c3)OCO4)cc2)cc1 30596920 ZFQPADBOIFBHTF-OAQYLSRUSA-N 392.451 4.347 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cccc(C(F)(F)F)c1 31107490 PFDKGVDLUNCZCH-UHFFFAOYSA-N 376.300 4.193 0 40 GIAB COC(=O)C[C@@H](NC(=O)CSCc1cccc(C)c1)c1ccccc1Cl 31375854 LBVQKLZVJAKZOH-GOSISDBHSA-N 391.920 4.302 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2C)OCO4)c1OC 31860791 GWPIAAOPZQZVTR-RUGFAHKUSA-N 397.471 4.015 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@]32C(=O)Nc3c(Cl)cccc32)cc1 32070434 JTGHMJULPHVZOT-OAQYLSRUSA-N 392.846 4.123 0 40 GIAB CCc1ccc2oc(C(=O)NCCc3nc(-c4ccccc4)no3)c(C)c2c1 32593728 JHFSFEMWXNCKGJ-UHFFFAOYSA-N 375.428 4.326 0 40 GIAB Cc1ccc(Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)cc1 32615533 AEAIKSZNZYCKPP-UHFFFAOYSA-N 392.484 4.070 0 40 GIAB CCSc1ccc(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)cc1 32646805 ZESQOPYOXMYJRI-UHFFFAOYSA-N 388.880 4.050 0 40 GIAB CCOc1cccc2cc([C@H](C)NC(=O)c3cccc(N4CCCC4=O)c3)oc12 32744964 JCFQQYRAGQUFSX-HNNXBMFYSA-N 392.455 4.449 0 40 GIAB O=C(Cc1noc2ccccc12)N(Cc1ccc2c(c1)OCO2)C1CCCC1 32747549 FBICXBNEWOTPIJ-UHFFFAOYSA-N 378.428 4.070 0 40 GIAB CCOC(=O)[C@H]1CCCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1 34892388 GYOPGVTVUHNRBA-AVRDEDQJSA-N 390.483 4.367 0 40 GIAB COc1ccc([C@@H]2O[C@H](C(=O)O)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1 38346360 MSVWUXLRSKRKFZ-QYZOEREBSA-N 399.443 4.156 0 40 GIAB in-vitro O=C(NCC1CCN(Cc2ccco2)CC1)Nc1cccc(C(F)(F)F)c1 38489599 JNSANEGXCUUYMK-UHFFFAOYSA-N 381.398 4.332 0 40 GIAB O=S(=O)(Nc1ccc(Cl)c2cccnc12)c1ccc(F)c2ncccc12 40090973 IHIXTLCQNMQPNI-UHFFFAOYSA-N 387.823 4.376 0 40 GIAB Cc1cc(N2CCN(C(=O)CCc3ccc(C(C)C)cc3)CC2)nc(C(C)C)n1 40144523 RDNNYKQVPFZHKI-UHFFFAOYSA-N 394.563 4.313 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(Br)c1 40159447 ALZPQIGJYLKKKN-AWEZNQCLSA-N 383.286 4.096 0 40 GIAB Cc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cs1 40161901 BHDSPIIOYWOZJU-INIZCTEOSA-N 390.509 4.320 0 40 GIAB O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccccc1C(=O)c1ccc(Cl)cc1 44755746 VYVPVNMNDWXYCE-UHFFFAOYSA-N 392.798 4.258 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 44852853 YTMTYEVXBQAQIA-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB COc1ccccc1CNC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2n1C 48361582 UGAXWIWPYFIMBS-LBPRGKRZSA-N 389.908 4.032 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)c(-c2ccccc2)n1 57527171 MCTNXCZLAHZHTM-UHFFFAOYSA-N 375.472 4.235 0 40 GIAB CCc1cc2c(CN3CCC[C@@H]3c3cccc(OC)c3)cc(=O)oc2cc1O 57529545 RUKOIGMPOBUIQT-HXUWFJFHSA-N 379.456 4.407 0 40 GIAB CCn1ccc2cc(NC(=O)CCn3c(=O)oc4cc(Cl)ccc43)ccc21 58433601 XDTTXWURPGOBJM-UHFFFAOYSA-N 383.835 4.251 0 40 GIAB Cc1cc(NC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)n(C)n1 59876360 OVCJJWQRBWHFIL-HNNXBMFYSA-N 388.821 4.476 0 40 GIAB O=C(O)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(Cl)cc3)c[nH]2)cc1 67898543 ZUJIEYDQQXJCOJ-IBGZPJMESA-N 397.862 4.002 0 40 GIAB biogenic,in-vitro C[C@@H](Sc1ncc(-c2ccccc2)o1)C(=O)N[C@@H]1CCOc2ccccc21 68183610 VEIDZWKOXAKQCY-RHSMWYFYSA-N 380.469 4.462 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1F 98212864 QTDBGEMGIHMYOY-UHFFFAOYSA-N 396.441 4.062 0 40 GIAB COc1ccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)cc1 100426354 IPUANSIRXSYGDB-WOJBJXKFSA-N 393.487 4.043 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C)c3C)C(=O)[C@@H]2C1 136534984 UNBADMJHQLFHAW-PKOBYXMFSA-N 388.467 4.401 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1OC 222865480 PSLDNXMBAVLQRG-LEWJYISDSA-N 392.528 4.263 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224367129 BVNJSQRZXOZQFK-JOCHJYFZSA-N 396.506 4.234 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(C)cc(Nc3ccc(F)cc3)n2)cc1 225203787 NTSOGABQHQNWJU-UHFFFAOYSA-N 381.480 4.463 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)s2)cc1 225541392 KBFKZWKWUJRURI-LLVKDONJSA-N 389.864 4.273 0 40 GIAB CCc1nccn1CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257293874 QROMNGFKCGWBMC-GOSISDBHSA-N 398.894 4.041 0 40 GIAB CC(C)n1c2c(n3cc(-c4ccc(F)cc4)nc13)CN(Cc1cccnc1)CC2 306128067 GPFQJTONOWDYTG-UHFFFAOYSA-N 389.478 4.476 0 40 GIAB CC[C@H](C)N1C(=O)S/C(=C/c2ccccc2I)C1=O 408551603 OLTULLZWEHIFJK-KWINOFQJSA-N 387.242 4.126 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 408957738 VPVJAHOGVDOQAZ-ZHZULCJRSA-N 387.366 4.389 0 40 GIAB Cc1c(NC(=O)N[C@H](C)[C@H](C)c2ccccc2)nnn1Cc1ccccc1F 516196211 RAPIEECEOZQINQ-LSDHHAIUSA-N 381.455 4.088 0 40 GIAB O=C(NCc1ccccc1-c1ccc(Cl)cc1Cl)N1CC[C@@]2(O)C[C@H]2C1 664434441 TWNLQNKEDLGYCG-VBKZILBWSA-N 391.298 4.327 0 40 GIAB C[C@H]1Cc2cc(C(=O)c3cc4cc(Cl)ccc4o3)ccc2N1S(C)(=O)=O 11164100 INNJXMPEAIUDBQ-NSHDSACASA-N 389.860 4.028 0 40 GIAB O=C(Nc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20445869 KIIHAKPZNZGBPB-UHFFFAOYSA-N 384.789 4.108 0 40 GIAB CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 916005 OKHILFGONHSMKB-NSHDSACASA-N 382.514 4.257 0 40 GIAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(C(=O)c1ccco1)c1ccc(F)cc1 1382771 KIRNUXKDYXSZJD-HXUWFJFHSA-N 396.418 4.459 0 40 GIAB COC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 32072819 JIFGBVXBFMTGCJ-INIZCTEOSA-N 381.457 4.452 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)NCCCc1ccccc1 3241853 JLZHBBXTUFIXGO-UHFFFAOYSA-N 389.451 4.385 0 40 GIAB O=C(COC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1F 3507323 TWDHLEXDFRKIPS-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB O=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(Cl)cc1 6220621 SJOJUCRWPVZQTQ-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB CCn1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)nc2ccccc21 6395813 RJHLPBYNFLGCDW-UHFFFAOYSA-N 396.401 4.166 0 40 GIAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c(C)c1 6472704 QHPUGSNCJKPAKN-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB O=C(Nc1nc2ccccc2s1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 7007519 FYTBEYHZCBIRIG-AWEZNQCLSA-N 399.903 4.441 0 40 GIAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccccc2F)CC1 7366998 PRQJLAURBGLKRV-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 10112021 TXRIAYNYBKQAPN-HNNXBMFYSA-N 388.533 4.155 0 40 GIAB O=C(CN(Cc1ccc(F)cc1)C1CCCCC1)NCc1ccc2c(c1)OCO2 8166083 IBFLTTUUEQEMAW-UHFFFAOYSA-N 398.478 4.006 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)C1 102370878 XNHROSPUJILXTC-YEJXKQKISA-N 395.532 4.025 0 40 GIAB Cc1cc(NC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)no1 32841353 CIVUKYXYZQLZRR-UHFFFAOYSA-N 387.871 4.162 0 40 GIAB C[C@]1(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)CC1(Cl)Cl 2624688 OHCBDJRTHRMXAS-CYBMUJFWSA-N 384.231 4.067 0 40 GIAB C[C@H]1CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C2=C(O)C1 102602483 DOOBKNCXYQNIFX-JKYUHCHBSA-N 384.308 4.493 0 40 GIAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(F)cc1Cl 2726235 HXNUVBJGEFLTPF-SECBINFHSA-N 378.812 4.273 0 40 GIAB Cc1nn(C)c2sc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)cc12 22190884 WGWIHAPUANNWAF-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB COc1ccc(-c2nnc([C@@H](C)Sc3ncn(-c4ccccc4)n3)o2)cc1 22239705 UOEVBXOCDXADGM-CYBMUJFWSA-N 379.445 4.179 0 40 GIAB Cn1cnnc1[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 89761916 AHGRNRHLEYBYEQ-AWEZNQCLSA-N 390.365 4.071 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1042267 KQHBJRKJPKJPCQ-UHFFFAOYSA-N 392.786 4.118 0 40 GIAB Cc1nc(-c2ccccc2)sc1[C@@H](C)NC(=O)N1CCC(N2CCCC2)CC1 54839732 QINDWEULTAYVEE-QGZVFWFLSA-N 398.576 4.449 0 40 GIAB COc1cc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)ccc1OCc1ccncc1 105724956 BJIYFYHZQLMGSU-YSIASYRMSA-N 380.488 4.112 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 106092279 HIWFDEGZVFNXJS-KKUMJFAQSA-N 395.330 4.104 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccccc3OC(F)(F)F)c12 24828798 FFNNTQXOLJREQN-UHFFFAOYSA-N 390.365 4.305 0 40 GIAB O=C(Nc1cccs1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 23145208 USYNQNUWBQEKCC-UHFFFAOYSA-N 390.559 4.283 0 40 GIAB COCOc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@H]3[C@@H]1CC2 22060365 XXXVHIQGIYOGRK-HIFDQRORSA-N 376.493 4.220 0 40 GIAB in-vitro CN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccnc(N2CCCC2)c1 26303420 URVULOKRSBLVJV-UHFFFAOYSA-N 393.318 4.330 0 40 GIAB O[C@@]1(c2ccccc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744528 GPZJRZQUERQXAV-HXUWFJFHSA-N 375.414 4.356 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1cccc(Cl)c1Cl 47700932 SAMJFGCZYLFCJA-UHFFFAOYSA-N 385.222 4.363 0 40 GIAB Cn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1 3296033 MKKRGLJCFBYZLI-UHFFFAOYSA-N 394.319 4.281 0 40 GIAB CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(C)=O)cc1)C2=O 2062824 DWTHTTYWHJINBZ-UHFFFAOYSA-N 393.439 4.427 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1OC[C@@H]1CCCO1 12606777 DAQCDAUXYVGPAP-IBGZPJMESA-N 380.488 4.405 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N1CCC[C@@H]1c1nc2ccccc2s1 10495750 LNIYCNHYMUKJMH-OAHLLOKOSA-N 380.441 4.100 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nc(-c3ccccc3)no2)cc1 28342324 YSGAMTNIRSEESU-IBGZPJMESA-N 377.444 4.042 0 40 GIAB CCCc1nc2oc3c(NCCCOCC)ncnc3c2c2c1COC(C)(C)C2 2340313 NLDJDIQIHBTZLK-UHFFFAOYSA-N 398.507 4.413 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1 12793835 SLMSJWSAAQTWLJ-JXFKEZNVSA-N 388.939 4.373 0 40 GIAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3cccs3)cc12 26440734 PVHPAKYFOMHANS-UHFFFAOYSA-N 392.528 4.363 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12973729 DGBNLFKXDJAHIP-CYBMUJFWSA-N 376.478 4.004 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(OC4CCCC4)cc3)cnc12 12908326 KPCZBETVRVYFEK-UHFFFAOYSA-N 391.471 4.055 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12977791 JXGIQLOEKAEVPI-IOFSEFHDSA-N 380.532 4.449 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)n1-c1nccs1 7703043 YENCKNLXKOODRE-UHFFFAOYSA-N 393.468 4.082 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H]2CCCC[C@@H]21 8039661 IRDVMJWJXKBASZ-BBRMVZONSA-N 375.469 4.149 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1C 8007324 YTHRGIVTAOVMTP-UHFFFAOYSA-N 375.472 4.382 0 40 GIAB CCOC(=O)[C@H]1CCCCN1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 16695691 ZYOLIKOENKPFJA-NFBKMPQASA-N 399.462 4.351 0 40 GIAB C[C@H]1Oc2ccccc2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O 64667496 JDBOKFZUFOXZIW-LLVKDONJSA-N 389.333 4.070 0 40 GIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(c2nc3ccccc3o2)CC1 14043390 AMJVNMDQCMQVDG-UHFFFAOYSA-N 393.531 4.377 0 40 GIAB Cc1ccc(-c2csc3ncnc(NCCNc4cnccn4)c23)cc1C 65552924 WMOARADGIWQFOG-UHFFFAOYSA-N 376.489 4.289 0 40 GIAB C[C@H]1CCc2ccccc2N1C(=O)c1ccc(Cn2nnc3ccccc32)cc1 14170645 OLGBRAUCAVWNIX-KRWDZBQOSA-N 382.467 4.461 0 40 GIAB COc1ccccc1-c1nnc(SCc2cc(=O)oc3cc(C)ccc23)n1C 8320592 PEIOBXTTZQPYDK-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(C)c1 8310354 RXXIAJNSMKOGQL-HXUWFJFHSA-N 380.488 4.240 0 40 GIAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCc1ccc(Cl)cc1 6611473 VDJLSHKDAXJSRT-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4815933 ULKOQOJASAVGGY-OAHLLOKOSA-N 386.521 4.050 0 40 GIAB CCn1c(SCC(=O)C(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 4935416 FYCWCUHYQNUMRF-LLVKDONJSA-N 378.563 4.310 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1Cl 15426002 VEKIJOGIHAKEEN-CQSZACIVSA-N 387.867 4.231 0 40 GIAB CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccco3)s2)c1C 7161900 DZXZCDXXVYVKJO-UHFFFAOYSA-N 376.507 4.156 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccc(F)cc1 9225447 QHJWGZBSCSOTIB-UHFFFAOYSA-N 393.397 4.193 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccccc3F)cc2c1 9347803 UYZYCUCDIGZTTO-UHFFFAOYSA-N 390.414 4.411 0 40 GIAB COc1ccc(/C=C/c2nn3c(-c4cccc(F)c4)nnc3s2)cc1OC 19897314 XUGLHESGJQZCQE-VQHVLOKHSA-N 382.420 4.180 0 40 GIAB COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2n1Cc1ccccc1 9553812 NQVCFCFWFVBPSS-LJQANCHMSA-N 378.472 4.007 0 40 GIAB CN(Cc1c(Cl)nc2sccn12)C(=O)Nc1ccccc1N1CCCC1 72309818 CYZSHMNJCNGEBB-UHFFFAOYSA-N 389.912 4.313 0 40 GIAB CO[C@H](c1ccccc1Cl)[C@H](C)NC(=O)CCc1cnn(-c2ccccc2)c1 95465844 DXXHRBHOCQQKNC-AOMKIAJQSA-N 397.906 4.351 0 40 GIAB Cc1cccc(-c2noc(SCC(=O)N[C@@H](C)Cc3ccccc3F)n2)c1 95465188 IYOKPODTMZAPNH-AWEZNQCLSA-N 385.464 4.024 0 40 GIAB CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 89286291 RQABKBAMPYVCJU-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc1 20671673 PWOJYEZNEHSPNZ-HNNXBMFYSA-N 396.516 4.184 0 40 GIAB CC(C)c1nccn1-c1cncc([C@H]2CCCN2C(=O)CCc2ccccc2)n1 72378530 BWGCKHSBPYAQNI-HXUWFJFHSA-N 389.503 4.082 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccnc3ccccc13)CC(O)=N2 36353180 BQWXMWNFAWQFHF-AWEZNQCLSA-N 390.834 4.296 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccc(Cl)cc2)cn1 72396981 IQXHHTUFLPXOGF-LJQANCHMSA-N 380.879 4.096 0 40 GIAB Cc1cnc(C(=O)N2CCC(c3cccc(Oc4cccc(F)c4)n3)CC2)cn1 72383979 GZBFSQBUIHLYGU-UHFFFAOYSA-N 392.434 4.131 0 40 GIAB CC1=C(C)C[C@@H](C(=O)N2CCC(c3ccc(Nc4cnccn4)cn3)CC2)CC1 72374367 RSMFCRKFMSOWHB-IBGZPJMESA-N 391.519 4.458 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)NCc1cccc(N2CCCC2=O)c1 225336390 WGXPPRMZIKTLCX-UHFFFAOYSA-N 391.298 4.369 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(-c3ccc(C(=O)O)o3)c2)cc1 226353329 FXXGGHJOQIHORG-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)ccc1Cl 224636009 USKPINSHKDNZAC-QGZVFWFLSA-N 386.923 4.328 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC2=CCCCC2)cc1 223331003 JWFLXDZEGMZJPI-PGMHBOJBSA-N 378.472 4.366 0 40 GIAB Cc1ccc(-n2c(SC[C@@H](O)c3ccccc3)nnc2-c2ccncc2)cc1 40018208 GGOXMUDKPCQZFS-HXUWFJFHSA-N 388.496 4.463 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 222682811 TXIDLPMBVHVTME-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21 225714607 CLKGONYXIRMSOC-UHFFFAOYSA-N 382.551 4.035 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSc1ccccc1 222900169 STEHKRZQFHVNIH-OAQYLSRUSA-N 398.572 4.153 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1Cl 224055997 ZOKCVAWSQAQVHY-UHFFFAOYSA-N 392.242 4.324 0 40 GIAB Cc1nc2c(cc1C(=O)N[C@H](c1ccc(F)cc1)C1CCCC1)c(C)nn2C 576449160 LIVXGDKMHXOXHA-FQEVSTJZSA-N 380.467 4.386 0 40 GIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc3ccccc23)CC1=O 96590631 DCUPXSNEVHOTSK-HNNXBMFYSA-N 394.858 4.493 0 40 GIAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053508 BWQWQXAKRRQUFV-HXUWFJFHSA-N 396.531 4.343 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1C 95481652 ZORJVSMRKIJJQL-UHFFFAOYSA-N 387.530 4.388 0 40 GIAB Cc1nn(-c2cccc(F)c2)c2nc3c(c(N)c12)C(=O)C[C@@H](c1ccccc1)C3 618256654 KZWLANKLGODCDE-HNNXBMFYSA-N 386.430 4.363 0 40 GIAB Cc1cnc(Cl)c(C(=O)Nc2cccc(CN=S3(=O)CCCC3)c2)c1 1123850140 DHAZXGZJTDEPJQ-UHFFFAOYSA-N 377.897 4.058 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)N2CCC[C@@H]([C@@H]3CCCCO3)C2)cc1 664373901 ROUSLNSTDDKVJK-WEYGHZABSA-N 396.535 4.232 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)Nc1cccnc1-c1cnn(C)c1 666845260 HPWYJEUNIFNXSE-LJQANCHMSA-N 375.476 4.468 0 40 GIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 7071549 RCDVSNUGPGRENB-NGWPFTMJSA-N 391.489 4.099 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2C)NC(=O)N1 5866866 MIJIETAAYYRALA-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB COc1ccccc1CNc1ncc(-c2nccn2C)c(-c2cccs2)n1 12087742 OINQNJVFSQEOHR-UHFFFAOYSA-N 377.473 4.226 0 40 GIAB Fc1ccc(N2CCOCC2)c(NCc2cccc(OCc3cccnc3)c2)c1 12238350 JEURCLVIRZFYIX-UHFFFAOYSA-N 393.462 4.248 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 12493596 KXGVEGMKQFWNSR-UPSXFCICSA-N 392.580 4.478 0 40 GIAB endogenous,in-man Cc1noc(C)c1COc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1 12535864 LVOUOMRSBRRPHG-UHFFFAOYSA-N 391.427 4.184 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 12909260 MYVDWLZXAZTTNO-GFCCVEGCSA-N 398.887 4.198 0 40 GIAB Cc1cc(O)nc(SCCCOc2ccc(Cl)cc2Br)n1 14110008 BEENYMSHDJOYLY-UHFFFAOYSA-N 389.702 4.468 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14373183 ZGCZRDHRWDENRT-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CN(C)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 15826508 CDIKRAOHEAVDPR-UHFFFAOYSA-N 396.494 4.255 0 40 GIAB Cc1ccc([C@@H](NC(=O)CNCCOc2ccccc2F)c2cccs2)cc1 16695456 SMUGCHKCFUUDFY-JOCHJYFZSA-N 398.503 4.070 0 40 GIAB CCCc1nn(CC(=O)Nc2cccc(Cl)c2C)c(=S)n1-n1cccc1 16777294 DSAAGPBWWARAMM-UHFFFAOYSA-N 389.912 4.080 0 40 GIAB Cc1ccc(C2(SC[C@@H](N)C(=O)O)c3ccccc3-c3ccccc32)cc1 16924760 YWCIZQDYPYCAPN-OAQYLSRUSA-N 375.493 4.412 0 40 GIAB CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCCC[C@@H]3CCN3CCCC3)c2C1 19082416 VOYVVTFATHRADG-QZTJIDSGSA-N 387.568 4.306 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)cc2)on1 19120609 WHAUOBGWABBOFA-DENIHFKCSA-N 397.906 4.291 0 40 GIAB CO[C@H](C(=O)NCc1oc2ccc(Cl)cc2c1-c1ccccc1)[C@H]1CCOC1 616315463 KDVPEWNJKQRPLR-BTYIYWSLSA-N 399.874 4.421 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc4c(s3)CCC4)n2)cc1 7778429 KVLNBJQWYUJSIO-UHFFFAOYSA-N 397.525 4.249 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@H](c2ccccc2)[C@H](c2ncon2)C1 238828613 FJBIVAZOWQEKBL-IAGOWNOFSA-N 392.846 4.228 0 40 GIAB CCSc1nnc(NC(=O)CSc2cn(CC)c3ccccc23)s1 3581889 TXPRVLXTUZTBKQ-UHFFFAOYSA-N 378.548 4.356 0 40 GIAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCC[C@H](C)C3)c(O)n2n1 22626099 SBKVRWLEOAJXDC-NHYWBVRUSA-N 376.913 4.280 0 40 GIAB Cc1nc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)sc1C 40073694 CLCJNCRUOAUJPT-CQSZACIVSA-N 398.315 4.310 0 40 GIAB NC(=O)Nc1cccc(C(=O)Nc2ccccc2OCCc2ccccc2)c1 40091097 QPPHKNCJDXZOFY-UHFFFAOYSA-N 375.428 4.051 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)C1CCN(C(=O)c2cccs2)CC1 31332565 JKQCNOSZUGMUIK-CQSZACIVSA-N 390.936 4.473 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)c3ccc4c(c3)OCCCO4)n2)cc1 7770213 HXQOVEBJEKZDOF-UHFFFAOYSA-N 395.484 4.170 0 40 GIAB COc1ccc(CCN2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1 20411930 WAXOGUDXXZQMII-UHFFFAOYSA-N 399.874 4.466 0 40 GIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)c4cccs4)[nH]c(=O)c23)C1 1290883 ARFVZNQKVWNXGU-SECBINFHSA-N 376.528 4.146 0 40 GIAB CC(=O)Nc1cc(Br)cc2c1-c1ccc(Br)cc1C2=O 1580952 JNUNLJHLUCBTPO-UHFFFAOYSA-N 395.050 4.381 0 40 GIAB O=C1[C@@H](Cc2ccccc2)C(=O)N2c3ccccc3C=C[C@H]2N1c1ccccc1 1591656 HELUUHQYJVWQKD-GGAORHGYSA-N 380.447 4.278 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 45837124 JBGPDHKWYXNZOC-UHFFFAOYSA-N 397.353 4.217 0 40 GIAB COc1cc(NC(=O)c2ccccc2OC)ccc1NC(=O)c1cccs1 4487788 MEKZBZLXRVDOFI-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1C 4857717 PZZHUGZXBBQWAQ-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CC(C)OC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1 4932191 CQPCINSIGAHYAG-UHFFFAOYSA-N 386.423 4.088 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc3oc4ccccc4c3c2)c1 7780964 FLXVFVAQSDDVNN-UHFFFAOYSA-N 379.437 4.383 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)cc1 100251810 ZXFFBBRSFHKUMQ-YHQOMNDMSA-N 382.533 4.474 0 40 GIAB O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc2ccccc2c1 2660070 OQVHGKILKGMIEL-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C)Oc1ccc(Cl)cc1C)CC2 32994814 NGSFFCPYJAITRH-AWEZNQCLSA-N 389.879 4.018 0 40 GIAB COc1ccc(C(=O)NCc2ccccc2COCc2ccccc2)cc1OC 32925116 OBFQGQPCWCFYOT-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB CCCCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CCC)CC1 21578170 MYULSHAYXKBMLI-UHFFFAOYSA-N 379.932 4.308 0 40 GIAB Cc1cccn2c(=O)cc(CN(Cc3ccc(F)cc3)C3CCCCC3)nc12 7989274 FRCBLHOBQKJSRL-UHFFFAOYSA-N 379.479 4.477 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1 21307618 XXADPWNMLGPMEE-LJQANCHMSA-N 379.456 4.331 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccnc1Sc1ccccc1 7989538 YCVSONCWWOBJLX-LJQANCHMSA-N 389.524 4.237 0 40 GIAB COc1cc(NC(=O)c2ccc(OCc3csc(C)n3)cc2)cc(OC)c1 7919976 YBSCMMYHYLCCQY-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc3c2CCCC3)cc1 22880036 KRZGBKWCEYNAMS-UHFFFAOYSA-N 378.501 4.434 0 40 GIAB FC(F)(F)c1nc(NCC2(N3CCOCC3)CCCCC2)c2ccccc2n1 23805259 VKBHCODOUSPLOI-UHFFFAOYSA-N 394.441 4.096 0 40 GIAB CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1 26795417 YJNFTFOYSIFARX-QFIPXVFZSA-N 391.515 4.277 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC 3223131 JVIZOCALEUEFAT-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc2ccccc2c1 8039692 DMKHVMBCTRHKAM-OAQYLSRUSA-N 388.467 4.387 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(=O)OCCN(CC)CC)cc1)c1ccccc1 2069674 PLEZFTVKBZIPBO-NRFANRHFSA-N 382.504 4.318 0 40 GIAB CC(C)N(C(=O)CSc1nncn1[C@@H](C)c1ccccc1)c1ccccc1 58104210 JTPVPUBZHONQSS-KRWDZBQOSA-N 380.517 4.421 0 40 GIAB O=C(Nc1cccnc1)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1 36359120 RBXZYLPJLPXRQX-UHFFFAOYSA-N 391.210 4.173 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)N[C@@H](c1ccc(Cl)cc1)C1CC1 12849539 CKEISWBPCUPPOY-JOCHJYFZSA-N 382.891 4.277 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)NCC3CCCCC3)s2)cc1 3500542 PWAHCOQWOUPDBJ-UHFFFAOYSA-N 392.550 4.079 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(O)cc1)N(c1ccccn1)C3=O 3655764 YFLOEJHWGCHIDM-NRFANRHFSA-N 398.418 4.260 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4ccccn4)c(C)c3cc2c1C 4000343 ISKRIHSKGRSVDK-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic O=C(c1cccc(F)c1)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2 13759040 VNFACUMJHRYIQV-JMUQELJHSA-N 397.446 4.063 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(OC)cc3)n[nH]2)cc1 6141466 JDRBHOIYDOWIPM-ZDUSSCGKSA-N 382.489 4.162 0 40 GIAB O=C(Nc1cccc(F)c1F)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 65426045 IUOWAERRKLMSJB-QGZVFWFLSA-N 382.414 4.409 0 40 GIAB Cc1ccccc1CN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 4784266 ZNGOOOQCCUEVTL-IQGLISFBSA-N 385.463 4.248 0 40 GIAB O=C(NCc1nc2ccccc2n1CCCOc1ccccc1)c1ccccc1 6753127 MBBHLTNOLHNMJZ-UHFFFAOYSA-N 385.467 4.435 0 40 GIAB CC(C)CCC[C@H](C)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 15006969 FFSXHALWWMHTRY-INIZCTEOSA-N 377.506 4.198 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)[C@H]1CC=CCC1 15764561 HEDJWMJCCYHQDT-ZDUSSCGKSA-N 392.427 4.060 0 40 GIAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1 18209850 BDBQDRWVUVQCIA-CABCVRRESA-N 396.413 4.080 0 40 GIAB CCOC(=O)c1sc(NC(=O)COc2ccccc2Br)cc1C 9656976 IDOWDHOEMBGJMG-UHFFFAOYSA-N 398.278 4.013 0 40 GIAB O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 9184058 CTIOAEATJXXMCZ-ZBFHGGJFSA-N 390.365 4.066 0 40 GIAB COCCn1c(S[C@@H](C)C(=O)c2ccc(F)cc2)nnc1-c1ccccc1 9219080 GJJVQFPCJAMOIX-AWEZNQCLSA-N 385.464 4.094 0 40 GIAB CC(=O)NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 19848252 HNGPTZFNBIWNKC-UHFFFAOYSA-N 386.380 4.140 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2cnn3Cc2cccs2)cc1OC 72402862 ZHCPIMCHMXSDTN-ZDUSSCGKSA-N 399.472 4.142 0 40 GIAB O=C(CCCc1nnc2ccccn12)Nc1ccc(OCc2ccccc2)cc1 72404880 DPILTIBOFFROII-UHFFFAOYSA-N 386.455 4.270 0 40 GIAB O=c1c2ccccc2ncn1CCN1CCc2sccc2[C@H]1c1cccs1 84587444 LXFUVBHLVFRQGE-FQEVSTJZSA-N 393.537 4.167 0 40 GIAB Cc1ccc(-c2ncco2)cc1NC(=O)[C@@H](c1ccccc1)N1CCSCC1 95444055 OVOYADIRGSWVOJ-HXUWFJFHSA-N 393.512 4.379 0 40 GIAB CC[C@H](NC(=O)Nc1nnc(C(C)(C)C)s1)c1nc(-c2ccccc2)c[nH]1 95460900 QYBGTCJMBHOJCL-ZDUSSCGKSA-N 384.509 4.499 0 40 GIAB CCc1ccccc1NC(=O)NC1(c2nc(-c3cnccn3)no2)CCCCC1 77197524 UDNKJRLMVBOLKG-UHFFFAOYSA-N 392.463 4.070 0 40 GIAB CCO[C@H]1C[C@H](NC(=O)c2cccc(NC(=O)c3ccco3)c2)C12CCCCC2 78878946 CWKIADYNLCCUJG-PMACEKPBSA-N 396.487 4.390 0 40 GIAB O=C(c1ccsc1)N1CCCN(c2ccc3c(Cl)ccnc3c2F)CC1 95956676 FYAACKFLFZYLKK-UHFFFAOYSA-N 389.883 4.441 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)SC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 9995174 BRHFNIHBYWHTSM-LIRRHRJNSA-N 392.484 4.383 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(C)nn3C3CCCC3)cc2)n1 28244804 DAHLVVJMSVFXSZ-UHFFFAOYSA-N 377.492 4.421 0 40 GIAB CCOC(=O)C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408973777 BPHYYDPDPYSJMB-UHFFFAOYSA-N 397.434 4.465 0 40 GIAB O=C1Nc2ccccc2S/C1=C\c1cc2c(cc1Br)OCO2 409104367 YIBLHDIOHYUUBX-UUASQNMZSA-N 376.231 4.263 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Br)ccc2F)cc1 32986305 ZQHWENBPLUUEFT-LLVKDONJSA-N 380.213 4.081 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2CCCC3)cc1 35289397 YRFUFWDQKWMUKF-OAQYLSRUSA-N 393.487 4.209 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)c2ccccc2)n1 72359904 MIGFIADKFAXNAA-KRWDZBQOSA-N 379.489 4.271 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 72354878 TVZBMKLKFKXXJX-OAHLLOKOSA-N 399.907 4.121 0 40 GIAB Cc1sc2ncnc(OCC(=O)N[C@@H](C)c3ccccc3Cl)c2c1C 39562482 OEASYLMKRPEWEP-NSHDSACASA-N 375.881 4.218 0 40 GIAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(Cl)c1 216275995 BOYJFWDUNGBCAO-UXBLZVDNSA-N 389.835 4.186 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)Cn1ccc2c(Br)cccc21 40267814 NQTGHHPJVAMBMK-ZDUSSCGKSA-N 375.266 4.134 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)C1 225050411 OQJZRGGPFNLVOM-HNNXBMFYSA-N 395.528 4.084 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2cccc(OCC)c2)ccc1Cl 225440285 XVLQUECVGSNTEB-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 43220452 LNJRJRMSJWSWSJ-UHFFFAOYSA-N 388.508 4.091 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225527449 KNJWXFQPFHSCRI-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223635061 PTPYLMHPBIWEBT-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225651263 OMYBZCRLXJXVIW-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401775 FFLZNKRMRXFLSD-YLJYHZDGSA-N 394.519 4.180 0 40 GIAB C[C@H]1Cc2ccccc2N1CCCNC(=O)COc1cccc(C(F)(F)F)c1 225814409 COODVJQFGIUPGZ-HNNXBMFYSA-N 392.421 4.042 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](C)C(=O)NCC(C)C 224112149 NEIIQJIOZAODBU-IBGZPJMESA-N 398.572 4.277 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NCc3cncc(-c4cccs4)c3)c2O1 225664595 PIXQVOWFHMWDBV-UHFFFAOYSA-N 394.496 4.219 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@@H](c1ccc(F)c(F)c1F)SCC(O)=N2 95477615 VGIVHJCAOCFFTJ-OAHLLOKOSA-N 383.395 4.133 0 40 GIAB Cc1ccccc1CN1CCC[C@]12CCN(C(=O)Cc1ccc(Cl)cc1)C2 96071061 JQOUSPMWDPSMLC-HSZRJFAPSA-N 382.935 4.458 0 40 GIAB Cc1cc([C@@H]2CCCCN2C(=O)c2scnc2C)nc(-c2c(C)noc2C)n1 257270217 MTFPWUXGYOGVGH-INIZCTEOSA-N 397.504 4.189 0 40 GIAB O=C(c1ncccc1O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257314771 UYJSBOZMKMBFMU-OAHLLOKOSA-N 397.862 4.039 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)s2)c1 28349624 ZLIOQFUWHUSKEL-HKUYNNGSSA-N 399.560 4.121 0 40 GIAB biogenic CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Cl)c(O)c(OC)c3)N21 260788312 YQLIDUXUGISXPR-DQYPLSBCSA-N 389.908 4.429 0 40 GIAB CO[C@@H](C(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1)[C@H]1CCOC1 622768974 QVUOYSUGPROHKS-FXAWDEMLSA-N 396.512 4.189 0 40 GIAB Cc1noc(C)c1[C@H](C)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 624083170 WMUCJQMBCQZYIX-JTQLQIEISA-N 378.354 4.238 0 40 GIAB CC(C)c1c(NC(=O)Nc2ccn(C3CCOCC3)n2)cnn1-c1ccccc1 666883997 XNBBTHNSYKSFFQ-UHFFFAOYSA-N 394.479 4.188 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2C1 96096269 XYTKBQIGGQYERQ-UHFFFAOYSA-N 379.243 4.370 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)OC 96384709 PBMDCXVJWNZWDC-HSZRJFAPSA-N 375.468 4.409 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(-c2ccoc2)cc1 390830470 LHCZGYMCCZTSCP-UHFFFAOYSA-N 375.403 4.416 0 40 GIAB Cc1cccc(Nc2cc([C@H]3CCCN(C(=O)/C=C/c4cccnc4)C3)ccn2)n1 585292358 HYYWQRHFEJYUOH-GLCJEOIMSA-N 399.498 4.343 0 40 GIAB CC(=O)N1CCC[C@H](NCCc2ccc(Cl)cc2)[C@@H]1Cc1cccc(C)c1 585283698 BTMNWZPNIRLXAA-GOTSBHOMSA-N 384.951 4.403 0 40 GIAB O=C([C@H](Oc1ccccc1)c1ccccc1)N1CCCN(c2nccs2)CC1 68384633 IKLYNRRYPXQCCG-HXUWFJFHSA-N 393.512 4.002 0 40 GIAB CCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OC(F)F 96635166 LMPLEAYYKMYECK-GXDHUFHOSA-N 389.354 4.040 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)c2cccc(Br)c2)CC1 100809772 WEQADRHWUUVPOK-GASCZTMLSA-N 397.313 4.015 0 40 GIAB CC(C)n1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 2263576 ALKFDALYNZKDTC-YBFXNURJSA-N 377.419 4.454 0 40 GIAB CCOC(=O)c1ccc(NCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 11039298 NDZNXSKGRNOCOL-UHFFFAOYSA-N 395.484 4.346 0 40 GIAB CC(C)Oc1cc(CCC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)on1 12220272 GLRKBHLSYCMBJL-UHFFFAOYSA-N 387.867 4.114 0 40 GIAB Cc1ccc(F)cc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12789949 PWDDSQAQRUMKTA-UYRXBGFRSA-N 389.390 4.017 0 40 GIAB COc1cccc(NC(=O)Nc2ccc(-c3cn4nc(C)c(C)nc4n3)cc2)c1 19657240 QUESZIUEBFSGEH-UHFFFAOYSA-N 388.431 4.061 0 40 GIAB CCCC[C@H](Sc1nncn1-c1ccccc1C)C(=O)Nc1cc(C)on1 12533534 AJLVIJOLLQWMEA-INIZCTEOSA-N 385.493 4.162 0 40 GIAB CCOc1ccc(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1OCC 31032764 NBFCQRNSTBYLIS-LJQANCHMSA-N 385.460 4.294 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(F)cc2)sc2cc(Br)ccc21 8654191 KUFLWOMOTMDGJR-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB Cc1ccc(-c2nnc(SCCCOc3cccc(C(=O)O)c3)n2C)cc1 8731743 UEDQLPVRDCSKAD-UHFFFAOYSA-N 383.473 4.050 0 40 GIAB C[C@@](O)(CNC(=O)NCc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 77184414 IWCMUBJBTHWLAB-HSZRJFAPSA-N 378.447 4.200 0 40 GIAB O=C(NCCN1CCc2ccccc2C1)C1c2ccccc2Oc2ccccc21 31338027 LBWZBQAXLLAZJS-UHFFFAOYSA-N 384.479 4.099 0 40 GIAB Cn1cnnc1[C@H]1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)C1 31653397 IZXDODVCRRVWJS-AWEZNQCLSA-N 394.479 4.010 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 40104754 VAPKVZDBKAECLI-ROUUACIJSA-N 399.516 4.407 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2Cc2csc(-c3ccc(C)o3)n2)cc1 40154105 LDQPWUSMKVXUBA-GOSISDBHSA-N 397.500 4.323 0 40 GIAB Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(C)s3)CC2)c(C)c1 50254846 XFCCQIMJPKZOQW-UHFFFAOYSA-N 387.574 4.265 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1CC 779139 OVRDSBXXOYDATH-UHFFFAOYSA-N 382.489 4.095 0 40 GIAB O=C(O)CCCC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 849552 ARXJMEBMJUHJBU-UHFFFAOYSA-N 378.222 4.435 0 40 GIAB Cc1c(O)ccc2c1O[C@@]1(C[C@H]2c2ccc(F)cc2)CC(C)(C)NC(=S)N1 875636 MCXGYPFDJCUCGI-KKSFZXQISA-N 386.492 4.097 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)c1 876055 GOCJWQBLJNCCGO-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938087 BXTNZHLEVRDHIE-IBDLBZOISA-N 399.057 4.396 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NC[C@H](C)O)c23)CO1 2211123 CVECMVAZAPMAOF-VOJFVSQTSA-N 381.567 4.226 0 40 GIAB CCCSc1nc(NC[C@@H](C)O)c2c3c(sc2n1)CO[C@](C)(CC)C3 2220565 UEKUOTBUUGJRAZ-ADLMAVQZSA-N 381.567 4.228 0 40 GIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1C[C@]2(C)C[C@H]1CC(C)(C)C2 2271680 NENICZBEIUETKY-IQMFZBJNSA-N 397.519 4.102 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cccs1 2315933 UUKDILVMCRBKDS-UHFFFAOYSA-N 379.235 4.031 0 40 GIAB CCCOC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2401205 ARZWEWYTGFNYAD-UHFFFAOYSA-N 394.862 4.435 0 40 GIAB CCCSc1nc(NCCCO)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2426598 GAJBYDJUFGEKND-SFHVURJKSA-N 381.567 4.229 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1cc2cc(Br)ccc2oc1=O 2639721 YORWUIVACVRCBS-UHFFFAOYSA-N 398.134 4.225 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1 3266543 FFXXIXCXLMISQP-UHFFFAOYSA-N 397.452 4.024 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)c(C)c1 4138289 MTROQMMPJITVIG-UHFFFAOYSA-N 382.529 4.450 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(F)cc1Cl 4251861 DOYVZTHUEQHMFG-NSHDSACASA-N 390.871 4.176 0 40 GIAB COc1ccc(C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1OC 4347017 FNXGDOSUJZOHLO-UHFFFAOYSA-N 396.512 4.417 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)o1 4548537 JLHBIPRIEQIQGY-GJZGRUSLSA-N 399.491 4.494 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)([C@H](C)C(=O)c3ccccc3)c3ccccc32)cc1 4555148 OODZZHOFDHQZKG-CJAUYULYSA-N 385.463 4.248 0 40 GIAB O=C([C@H]1CCCN(Cc2ccc(Br)cc2)C1)N1CCCCCC1 4744900 GRORKUIIVUJROL-KRWDZBQOSA-N 379.342 4.064 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 5262125 NYJQDHQJMXLUAE-UHFFFAOYSA-N 381.453 4.281 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 5332491 QJDZLSWWPHSEBD-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C 6123538 ZNLWCFNXKJFHRM-UHFFFAOYSA-N 392.421 4.340 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccccc1F)c1ccccc1 6128389 HBFDWTQFSMUVAS-MRXNPFEDSA-N 392.430 4.334 0 40 GIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 6128515 NMMVXJNYVIEXAL-UHFFFAOYSA-N 390.512 4.364 0 40 GIAB O=C(O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 6241690 WNILBJUWOXZKAU-UHFFFAOYSA-N 378.862 4.379 0 40 GIAB N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(=O)O 6578909 GYNSTRCJYLZSGY-HXUWFJFHSA-N 381.472 4.263 0 40 GIAB O=C(OCc1coc(-c2cccs2)n1)c1ccc(OC[C@H]2CCCO2)cc1 7197239 OCHNNPLRAUWWJL-QGZVFWFLSA-N 385.441 4.318 0 40 GIAB COc1ccc([C@H](NC(=O)CN(C)Cc2sccc2C)c2ccccc2)cc1 7614308 HTWUTLMUXRVJKC-HSZRJFAPSA-N 394.540 4.403 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2Br)CC1 7724525 WPRSBHWVVURLFH-UHFFFAOYSA-N 393.712 4.373 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCCC1=CCCCC1 7736615 CYJXAWRLIPQBAZ-DHZHZOJOSA-N 381.394 4.269 0 40 GIAB CCOc1ccc(CCNC(=O)Cn2c(C)cc3ccccc32)cc1OCC 7850954 RCWVQSSUMAIVFV-UHFFFAOYSA-N 380.488 4.106 0 40 GIAB COc1cc(/C=C/C(=O)OCCOc2cccc(Cl)c2)cc(OC)c1OC 7980555 OAOFSLUAPOUCDF-BQYQJAHWSA-N 392.835 4.001 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 8229586 MTCGWRPETBQYST-HXUWFJFHSA-N 380.492 4.072 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(Br)ccc1F 8430350 PKCNPTZGBRGLSS-UHFFFAOYSA-N 391.284 4.114 0 40 GIAB Cc1cc(C)n2cc(CSc3nnc(C4CC4)n3-c3ccccc3)nc2n1 9516126 LHQNXYVBOXJJJO-UHFFFAOYSA-N 376.489 4.097 0 40 GIAB COc1cc(OC)c(NC(=O)CNc2ccccc2Br)cc1Cl 10186185 UITSWXQVSNXXGF-UHFFFAOYSA-N 399.672 4.170 0 40 GIAB CN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccc5ccccc5c4)ccc1c23 11691621 AOSCBVTUSDWUNL-UHFFFAOYSA-N 389.432 4.351 0 40 GIAB O=C1CCSc2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2N1 11917802 JVMLNAFYFTWEPW-UHFFFAOYSA-N 396.468 4.415 0 40 GIAB COc1ccc(CCC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2)cc1 12183168 DHCDELWCKAGGOC-OAQYLSRUSA-N 393.462 4.146 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H](c2nnc3ccccn23)C1 12409183 GKSWRKXYWZRZAI-GFCCVEGCSA-N 375.259 4.056 0 40 GIAB Cc1ccc(C(=O)CSc2nccn(-c3ccc(Cl)cc3)c2=O)c(C)c1 12415266 SJIYBSBECVLZTD-UHFFFAOYSA-N 384.888 4.478 0 40 GIAB O=C(Nc1nc2c(s1)CCCCC2)c1ccccc1I 12762538 ZKVTZMYKZBIMAE-UHFFFAOYSA-N 398.269 4.269 0 40 GIAB CN(C)[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)Cc1ccccc1 12775885 TVUZYVZGASMNFQ-IBGZPJMESA-N 386.495 4.213 0 40 GIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 12776866 KKOXSWUWGSIRGQ-KRWDZBQOSA-N 377.847 4.086 0 40 GIAB Cc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cs2)cc1 12781886 WDCMABGSYMSLBG-UHFFFAOYSA-N 393.512 4.446 0 40 GIAB Cc1occc1C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12814787 JXTJZHNRRHIVOU-UHFFFAOYSA-N 388.467 4.307 0 40 GIAB CCCc1nnc(SCc2ccccc2Oc2ccccc2)n1CC(=O)O 12907146 GFEZQDQAMDYIFZ-UHFFFAOYSA-N 383.473 4.400 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(OC)c(F)c3)cs2)cc1 12994466 QMQGTODTIGGAIR-LBPRGKRZSA-N 386.448 4.457 0 40 GIAB O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc2ccccc12 13687052 GABOEQNPDMGKPA-UHFFFAOYSA-N 389.499 4.206 0 40 GIAB C[C@H]1CC2(CCCCC2)N2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3cccc1c32 14162461 FZDQDTFUJITGAT-IZHWHUGBSA-N 387.483 4.252 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cccc(C(=O)Nc2c(C)n[nH]c2C)c1 14404536 FQMSDIXIWNVLAU-UHFFFAOYSA-N 398.850 4.193 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(Cl)cc(Cl)c1 15095373 SVONLORLTGJCFP-GFCCVEGCSA-N 375.259 4.407 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1csc(-c2ccccc2)n1 15826290 ZBNRAYRMLQWJBJ-OAHLLOKOSA-N 389.484 4.224 0 40 GIAB COc1cccc(CNCc2cn(Cc3ccccc3)nc2-c2cccnc2)c1 17311912 ZWTFFKJDQUVGFW-UHFFFAOYSA-N 384.483 4.292 0 40 GIAB Cc1cccc(O[C@H](C)c2nnc(NC(=O)CCc3ccncc3)s2)c1C 19235688 UGCFROUBXZRFKG-OAHLLOKOSA-N 382.489 4.261 0 40 GIAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@@H]1c1nnc(-c2ccsc2)o1 19345273 AOTPZPWUSWTHLU-MRXNPFEDSA-N 382.420 4.396 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)Nc1nc(-c2cnn(C)c2)cs1 19714486 PWWYMBGQOFHBQL-UHFFFAOYSA-N 399.476 4.367 0 40 GIAB Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1ccc(Cl)c(N2CCCCC2)c1 19714944 FBAMSUHWSLBPBE-AWEZNQCLSA-N 388.943 4.042 0 40 GIAB Cc1c(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2n1C 19939646 HHDIMQVVRLEDCH-DHZHZOJOSA-N 387.527 4.000 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1ccc(OC)c(OC)c1 20491955 CPOMLFWXMOIQPH-QGZVFWFLSA-N 377.868 4.173 0 40 GIAB COC(=O)c1ccccc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 21595859 DOLCBTUPCLBPBK-UHFFFAOYSA-N 392.249 4.032 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1-c1ncc(-c2ccccc2)o1 21703485 UBIAUEBIVHCNEI-UHFFFAOYSA-N 396.406 4.431 0 40 GIAB CC(C)(C)OC(=O)Cn1cnc2c(-c3cccc(Cl)c3)csc2c1=O 23126535 UMTTVURQUZXEKM-UHFFFAOYSA-N 376.865 4.120 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(Cl)c(Cl)[nH]1 23697569 QXKHAZRKRNWPKO-UHFFFAOYSA-N 377.275 4.113 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1 24345558 ZPAHRAZGXXTSBL-UHFFFAOYSA-N 389.517 4.181 0 40 GIAB c1ccc(Sc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 25396283 IURVGFQQUHQAOT-UHFFFAOYSA-N 383.542 4.163 0 40 GIAB O=C(c1ccc(Cl)o1)N1CCc2[nH]c3ccc(Br)cc3c2C1 25550925 AFZBBPLKNXBAIR-UHFFFAOYSA-N 379.641 4.375 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(CC)cc2)cc1C 27746594 FTKXPUOINXTEAF-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB CSc1ncc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)n1-c1ccccc1 27845487 BJUISPSUMWXXTK-QWHCGFSZSA-N 383.439 4.445 0 40 GIAB COC(=O)c1cc(-c2c(-c3ccc(O)c(C)c3O)n[nH]c2C(F)(F)F)c(C)o1 28120275 HVRDPUSPALZMGS-UHFFFAOYSA-N 396.321 4.170 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(-n2cc(Br)cn2)cc1 28247239 XOSASIIZODPAPU-UHFFFAOYSA-N 390.668 4.469 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2cccc(OC3CCCC3)c2)ccc1Cl 28259920 FRRSHICMCKYWCW-UHFFFAOYSA-N 395.864 4.160 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)COc3ccc(C(C)C)cc3)no2)cc1 32623980 AEJLWQRYUFYCAZ-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB Cc1nc(COc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)cc2)cs1 32889248 QDSXYMUVLBMSGL-CYBMUJFWSA-N 396.468 4.250 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35262667 VQCLFBRLTHMMTO-IRXDYDNUSA-N 399.922 4.326 0 40 GIAB COc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1COc1ccc(Cl)cc1C 36612357 OGILWIAZYGSDBB-QAPCUYQASA-N 393.892 4.024 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N[C@@H](C)c3ccncc3)c12 36614036 FXBQJVBRIGTGAJ-LBPRGKRZSA-N 376.391 4.223 0 40 GIAB CCn1cc(-c2cc(C(F)(F)F)nc(NCCc3ccccc3)n2)c(C)n1 36618562 LXGLHPYVTWTVGD-UHFFFAOYSA-N 375.398 4.342 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cccnc2)cc1Br 40287480 TUTYLIUIJWZVNI-CYBMUJFWSA-N 399.248 4.162 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@H](C)NC(=O)c2cccc(COC)c2)cc1 44625228 OVIIDIVJKPYHJA-INIZCTEOSA-N 383.492 4.198 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)c2ccc(CN3CCCC3)cc2)c1 44916223 UVTJJENKRYIMNI-UHFFFAOYSA-N 380.532 4.432 0 40 GIAB CCOc1cccc(CNC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 44919789 ZSIOVULWDZLUCX-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB COc1ccc(OCCNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)cc1 46086326 SDHWSDNTGZAURC-UHFFFAOYSA-N 392.455 4.038 0 40 GIAB O=C(NCc1ccccc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 48314267 NRJVLVZKOQTLHR-UHFFFAOYSA-N 398.934 4.305 0 40 GIAB CC(C)COC1CCN(C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)CC1 56785274 BUUSSJVYYMMZPS-IBGZPJMESA-N 390.524 4.303 0 40 GIAB COc1cc(/C=C/C(=O)Nc2cccc(-n3nccc3C)c2)ccc1OC(F)F 58005051 ITGXHJSMLSFQIB-VQHVLOKHSA-N 399.397 4.443 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 59227319 KKKHTUSLYDVFMY-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB Cc1nn(C(C)(C)C)c(C)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 61574896 WIJUOGYPJDQNJU-UHFFFAOYSA-N 388.855 4.315 0 40 GIAB Cc1nc(COc2ccc(C(=O)N3CCCCC[C@H]3c3cccn3C)cc2)no1 69642508 PXUMSXVLCMLWGN-FQEVSTJZSA-N 394.475 4.053 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CSc2nccc(C(F)(F)F)n2)C1 70007136 ZTZWFEBKSZZFEQ-NSHDSACASA-N 377.432 4.235 0 40 GIAB COc1ccc(CCC(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 70635439 OOXFIXSGLUGNAO-LJQANCHMSA-N 393.405 4.247 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1cc2ccccc2o1 70932099 RNTITXBYXGKYKW-UHFFFAOYSA-N 375.428 4.220 0 40 GIAB CCCCN1CCC[C@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216408 GIDKFYIRTLEXKX-IBGZPJMESA-N 388.556 4.076 0 40 GIAB Cc1cc(N2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)nc(C)n1 72352434 PZLHSUKOWKRFLX-INIZCTEOSA-N 394.544 4.440 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359578 SPSUCFQTJZBTSN-GOSISDBHSA-N 392.890 4.141 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2[C@@H]1c1ccccc1 78549902 RTEKFUHMCCGLKU-QFIPXVFZSA-N 391.471 4.057 0 40 GIAB CN(C)[C@H](C(=O)Nc1cccc(OCc2cccc(F)c2)c1)c1cccnc1 83847841 ZZSKAXQLBNYCFP-NRFANRHFSA-N 379.435 4.041 0 40 GIAB C[C@H]1CCc2c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)csc2C1 84700245 PVAPFPKAGYFIMW-INIZCTEOSA-N 386.536 4.360 0 40 GIAB COCCn1c(C(=O)NCc2ccco2)cc2c1c1ccccc1n2C(C)C 96146362 OBQASJNEWSZCQX-UHFFFAOYSA-N 379.460 4.346 0 40 GIAB c1ccc(CNc2ccc3c([C@@H]4CCCN4Cc4ccncc4)nnn3c2)cc1 96267938 GZUFLUCQTPHZQY-NRFANRHFSA-N 384.487 4.074 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 96583546 JBLDXQHFKXREAV-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)N3C[C@H](C)C[C@@H]3c3ccccc3F)cc2NC1=O 97010083 XUNILIKZDFNYTH-FHSNZYRGSA-N 383.423 4.160 0 40 GIAB C[C@H](NCc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)OC(C)(C)C 97229158 GNOHNYLVBMSZNY-AWEZNQCLSA-N 388.895 4.412 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCCN(c2cc(-c3ccccc3)n[nH]2)CC1 98211527 QBECGVYZZNTWRO-UHFFFAOYSA-N 394.906 4.012 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1 100426504 RCGUGAPXAAFGFK-WOJBJXKFSA-N 395.478 4.482 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@H](C)c2ccccc2C)c(OC)c1 104693906 BEYUVOVOQMVXOX-UTKZUKDTSA-N 382.504 4.027 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 205781414 UNZQHPIGLSFTNE-LDADJPATSA-N 381.453 4.342 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220562317 YZWXHAFEVAZTCL-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3ccncc3)N21 222685978 UIXMXUABUPZMET-DZFGPLHGSA-N 389.528 4.306 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 223075548 VWXSGIOGDZDDDU-VQTJNVASSA-N 384.549 4.007 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225101315 KTUYVXWBSALJPQ-NRFANRHFSA-N 396.531 4.016 0 40 GIAB COc1ccc(NC(=S)NCCCSc2ccc(C)cc2)cc1OC 225587069 KPQQDRCOABOQEP-UHFFFAOYSA-N 376.547 4.481 0 40 GIAB COc1ncccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257210776 BWDRJWQIPFWHLK-GOSISDBHSA-N 397.862 4.300 0 40 GIAB Cc1nc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)co1 257324494 WOXGNUGLIFDXQJ-FXAWDEMLSA-N 396.487 4.154 0 40 GIAB CCn1ncc(CN2CCC[C@H](c3cc(Nc4nccs4)cc(C)n3)C2)c1C 257340949 ZIFXZZWDSGRJAI-KRWDZBQOSA-N 396.564 4.495 0 40 GIAB O=C1N(CC2CCC2)CC[C@@]12CN(CC1CCCCC1)C[C@@H]2c1nccs1 306126722 FDGVIMMZGCUODC-KNQAVFIVSA-N 387.593 4.141 0 40 GIAB O=C1CC[C@]2(c3ccccc3)CCN(CCc3ccccc3)[C@H]2CN1CC1CC1 306133354 MJGVWLOSQSUSOC-AZGAKELHSA-N 388.555 4.274 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O 409139389 NGWGTCYKSXIPDI-LDADJPATSA-N 387.432 4.087 0 40 GIAB CC(C)n1cnc(S(=O)(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)c1 509230880 BYNOEJBQKVZWHW-UHFFFAOYSA-N 382.898 4.042 0 40 GIAB O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730455 JTKOQFAMGQNMDN-OAHLLOKOSA-N 385.375 4.002 0 40 GIAB biogenic Cc1cc(C)nc(O[C@@H]2CCCN(C(=O)c3ccccc3SC(F)F)C2)n1 585147311 RQMTUGPORGEKIE-CQSZACIVSA-N 393.459 4.092 0 40 GIAB CC(C)(C)OC(=O)N1Cc2ccccc2[C@H](Cc2ccc(F)cc2)[C@H]1C(=O)O 601013336 CSMVBQYRWYCPQX-OALUTQOASA-N 385.435 4.356 0 40 GIAB CCC(=O)N1CCCCCN(CC)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643582967 WXAOGNGMTDPYDL-CTNGQTDRSA-N 386.536 4.261 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cccc(C)c2C)c1C 871948 VCRXCILBKKCZGK-UHFFFAOYSA-N 388.489 4.307 0 40 GIAB O=C(O)Cc1csc(NC(=O)OCC2c3ccccc3-c3ccccc32)n1 2583120 RTIINXFRJDUAMF-UHFFFAOYSA-N 380.425 4.131 0 40 GIAB CCCCCOc1cc(S(=O)(=O)N[C@@H](C)CC)ccc1Br 11614077 SJGVVYSGJMNGJQ-LBPRGKRZSA-N 378.332 4.095 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 3593028 ADKLPKIYIJGKGO-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB aggregator CC[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C12CC3CC(CC(C3)C1)C2 4573339 OULYRSXGOXFOSG-FDBJDISXSA-N 387.520 4.437 0 40 GIAB NC(=O)[C@@H](Sc1ncc(-c2ccccc2)n1CC(F)(F)F)c1ccccc1 51971172 SUBJMIHFWDAEKA-INIZCTEOSA-N 391.418 4.431 0 40 GIAB CCc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1 6941127 CYTNJYSFSWBXNF-JXAWBTAJSA-N 385.423 4.284 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Br)cc2F)cc1Cl 7200710 PICLDHLFCXDIQY-UHFFFAOYSA-N 388.620 4.268 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)cc1 51315865 GESFVTUWAVEQQH-UHFFFAOYSA-N 389.377 4.424 0 40 GIAB CCCCC(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 8053525 AIEWZFFGUKSGJL-UHFFFAOYSA-N 395.322 4.390 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4cccnc4)cs3)cc2)n1 8192230 PSHYGHCCIOYHSI-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)COc1ccccc1C(C)(C)C 8480048 AUORYWLKGTVAFN-UHFFFAOYSA-N 382.504 4.484 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)[C@@H]1CCc2ccccc21 29979415 BSHAIQSANFISDA-QGZVFWFLSA-N 382.464 4.049 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)c1ccc(OCc2ccccc2)cc1 9188144 GZQQUKGCKKKANK-UHFFFAOYSA-N 377.465 4.460 0 40 GIAB O=C(CSC1=Nc2ccccc2CS1)Nc1ccc2c(c1)OCCCO2 22022215 WBICBMBDEILIJJ-UHFFFAOYSA-N 386.498 4.454 0 40 GIAB CCCOC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O 3197078 RKPKLJVCHPEYDQ-UHFFFAOYSA-N 378.211 4.361 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1 3297255 DSAICCPNOXRSEP-NRFANRHFSA-N 378.403 4.024 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1 1320568 NXSHNCXCBNQTKD-DEOSSOPVSA-N 389.426 4.142 0 40 GIAB CCN(CCCNC(=O)c1cc(-c2ccccc2Cl)[nH]n1)c1ccccc1 57413605 HJLCZESTYAIEOZ-UHFFFAOYSA-N 382.895 4.377 0 40 GIAB CC(=O)NCc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc1 12692878 MQINSBJVJPRCJZ-QFIPXVFZSA-N 392.886 4.496 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1ccc(OCc2cn3ccccc3n2)cc1 12629572 UXJDMCHKVMTXDV-UHFFFAOYSA-N 379.366 4.444 0 40 GIAB Cc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(F)c(Cl)c1 108675303 IZXILEDMUBDELW-UHFFFAOYSA-N 381.798 4.169 0 40 GIAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccccc1 409163539 TUFJYHKTGOCBHT-UHFFFAOYSA-N 395.484 4.302 0 40 GIAB COC(=O)c1cc(OC)ccc1NC(=O)CCSc1ccc(Cl)cc1 58329989 UTQOMGHKRIQJPN-UHFFFAOYSA-N 379.865 4.256 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)CNC(=O)c3ccc(Cl)cc3)s2)c1 12992886 PVUQIRGDEDTDIP-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3557685 UARRCPQAOBJHPS-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1 13008352 PFVNGYNUYLEUGY-UHFFFAOYSA-N 389.492 4.204 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)CC1 4109428 GKHFOWRIQUAQRS-UHFFFAOYSA-N 379.504 4.004 0 40 GIAB Cc1ccc2c(Cl)cc(Cl)c(OCc3nnnn3-c3ccccc3)c2n1 17527256 VQCVPNFXPDHNJU-UHFFFAOYSA-N 386.242 4.405 0 40 GIAB Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1C[C@@H]1CCCO1 5126978 RLPIQHHABCCALK-WNZYQOIOSA-N 399.531 4.226 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)c1nn(-c2ccccc2)cc1OC 5241965 DJDBMXGDFXDVEQ-UHFFFAOYSA-N 379.460 4.439 0 40 GIAB Cc1cc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(C)n1CC(F)(F)F 6384226 BDLQOYDFMYTEBF-UHFFFAOYSA-N 392.377 4.117 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2 5353094 SMQGTPBACLDUCU-GFCCVEGCSA-N 395.377 4.362 0 40 GIAB Cc1cc(C)n2c(=S)n(CN(C)Cc3cccc(Cl)c3Cl)nc2n1 14229309 UTTNFCZSBAXTRO-UHFFFAOYSA-N 382.320 4.273 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)Nc1cccc(Br)c1 14206151 MJJKPLLFQDLRIV-MRXNPFEDSA-N 381.314 4.109 0 40 GIAB Cc1ccc2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1 6506570 QUACDAFKLHUTFU-UHFFFAOYSA-N 391.500 4.405 0 40 GIAB O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)Nc1cc(F)cc(F)c1 14366357 ALUDIPNJZKIHSV-UHFFFAOYSA-N 397.406 4.042 0 40 GIAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143031 OVLVFCFXEIFWAU-AWEZNQCLSA-N 382.851 4.245 0 40 GIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Br)c1 5938089 MNQUOYFFQQGFFH-UHFFFAOYSA-N 379.342 4.368 0 40 GIAB C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc(-n2ccnc2)cc1 7050219 HJEBFMLALYDXOI-LBPRGKRZSA-N 396.299 4.219 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCC[C@@H]2c2cccs2)cc1 7362895 VWUCPHHDKKZFNQ-GOSISDBHSA-N 380.517 4.326 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 8195326 IZZUNCUUMZMXMP-UHFFFAOYSA-N 381.501 4.154 0 40 GIAB O=C(NC1=N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1)c1ccc(Cl)cc1 19859325 GWYKAQDZQDOMKR-ROUUACIJSA-N 396.878 4.285 0 40 GIAB CCOCCCN1C(=O)c2oc3cc(C)ccc3c(=O)c2[C@H]1c1ccc(C)cc1 9764301 WVQMOSQEAJCLHV-OAQYLSRUSA-N 391.467 4.382 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCCC1=O 22524211 MSPXJNCSOQKBSO-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB O=C(NCc1cccc(N2CCCCC2=O)c1)N1CC=C(c2ccccc2)CC1 84525249 FDRMRQXKPWTPHW-UHFFFAOYSA-N 389.499 4.202 0 40 GIAB C[C@H]1CCc2[nH]c3c(C(=O)Nc4cccc(CS(C)(=O)=O)c4)cccc3c2C1 84700173 NDVZGXRWAZPXLE-AWEZNQCLSA-N 396.512 4.090 0 40 GIAB COc1ccccc1-c1ccccc1C(=O)NCCc1ccc(C(=O)O)cc1 95424108 KOXGEUZZYIZBPF-UHFFFAOYSA-N 375.424 4.033 0 40 GIAB CC(C)Oc1ccc(CC[C@H](C)NC(=O)c2cccnc2Br)cc1 95411171 DEBRETBINBBODB-AWEZNQCLSA-N 391.309 4.382 0 40 GIAB O=C(N[C@H]1CCCc2ccc(F)cc21)c1ccc(CSc2ncn[nH]2)cc1 95459333 JNNMMGGJBMZAQA-SFHVURJKSA-N 382.464 4.044 0 40 GIAB Cc1nn(C)c(C)c1[C@@H](NC(=O)c1cc2cc(Cl)ccc2o1)C(F)(F)F 78968529 FTZNEMPTMNKISB-OAHLLOKOSA-N 385.773 4.470 0 40 GIAB CCCCOc1c(Cl)cc(C(=O)Nc2cc(CN(C)C)ccn2)cc1OC 95963635 YOJCVVZTHZZFGI-UHFFFAOYSA-N 391.899 4.236 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CCN(c2cccc(F)c2)CC1 89448876 GWZMABUSWLYKOG-AWEZNQCLSA-N 376.859 4.032 0 40 GIAB c1coc(Cn2c(SCc3nc4ccccc4o3)nnc2N2CCCCC2)c1 22379576 CMCRZJYSINNUPQ-UHFFFAOYSA-N 395.488 4.343 0 40 GIAB O=S1(=O)c2ccc(-c3cccs3)cc2[C@@H]2CN(Cc3ccsc3)C[C@@H]21 306143937 YRGKKANZQLVBBM-LPHOPBHVSA-N 387.551 4.232 0 40 GIAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1O 409141440 HYLBSDYCZZOQAZ-MHWRWJLKSA-N 377.462 4.026 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 408702362 DYTXQWOVFOJSAK-OAQYLSRUSA-N 396.487 4.117 0 40 GIAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2ccc(Cl)cc2)o1 408564457 YKEPSFXPNPAHBH-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB O=S(=O)(c1ccc(CN2CCCc3ccccc32)cc1)N1CCCCCC1 521396798 LHAXESKSXLMVCH-UHFFFAOYSA-N 384.545 4.204 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc2c3ccccc3n(C)c2n1 35291990 CNRGKDGKHBHCIX-CQSZACIVSA-N 391.500 4.253 0 40 GIAB Oc1nc(CN2CC=C(c3c[nH]c4ncccc34)CC2)nc2ccc(Cl)cc12 532642845 CDYPRZPLJBHOBE-UHFFFAOYSA-N 391.862 4.154 0 40 GIAB O=C(NC[C@H](O)c1ccsc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 56906329 LLLHYRAYEMBJDL-LBPRGKRZSA-N 383.313 4.249 0 40 GIAB CC(=O)N(C)c1ccc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)cc1 72352959 WYXAJTORAZQVFT-UHFFFAOYSA-N 394.450 4.098 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 136695331 WBTLACXNUORAJH-YSGRDPCXSA-N 390.483 4.427 0 40 GIAB S=C(NC[C@H]1CCCO1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223899386 OKKZMAGVPRHRBD-CQSZACIVSA-N 379.938 4.352 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccccc2)c1 224288025 QTAQQERCKLBRFX-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224596088 MFGKUQQMXIFLPZ-OAQYLSRUSA-N 398.572 4.155 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 222341951 ZABXKTGGHOTGBI-TUACAJSNSA-N 386.539 4.175 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 223069553 PPXRONSWEHAZCE-NHCUHLMSSA-N 393.512 4.351 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 223016562 IHQCAZNFIRXSII-UHFFFAOYSA-N 387.545 4.177 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225093334 YHZFVZBBJHGLRU-UXHICEINSA-N 396.531 4.014 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](C)c2ccccc2)c(Br)c1 224247877 FCTFDXQTOQPPEA-AWEZNQCLSA-N 376.294 4.310 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 225492291 VFDMYVTYTDMBJW-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cn1 257238901 HNAIESDZVNHVQO-LJQANCHMSA-N 396.878 4.385 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)C3CCCCC3)CCO2)n1 257238398 HKUXPALOCBTLNT-FQEVSTJZSA-N 383.492 4.088 0 40 GIAB O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCC[C@@H](Oc2ccccc2)C1 672894872 PCEMPFHOQSPLLJ-QGZVFWFLSA-N 399.397 4.358 0 40 GIAB COc1ccc2c(c1)OC(C)(C)CN(C(=O)C[C@@]13CCCC[C@H]1C3(F)F)C2 616386949 AVEJNZWFFSJQTR-XLIONFOSSA-N 379.447 4.410 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1 55945919 GTXWVXYRQNRZSO-NVXWUHKLSA-N 382.357 4.198 0 40 GIAB O=C(Cc1c[nH]c2ccc(Br)cc12)NCCc1ccc2[nH]ccc2c1 1617409317 DKZHCTMMYHSRGD-UHFFFAOYSA-N 396.288 4.313 0 40 GIAB O=C1CCCN1c1cccc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)c1 12144103 FROFBALWBMFEFM-UHFFFAOYSA-N 393.874 4.434 0 40 GIAB COc1ccc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)n2C)cc1 13072900 CCCGOHROCXXKJG-UHFFFAOYSA-N 388.924 4.370 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)[nH]1)Nc1cccc(C(F)(F)F)c1 14152561 SUUAKIPHYUPKNT-UHFFFAOYSA-N 392.406 4.145 0 40 GIAB O=C(C1CC1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373061 YPMSYNHLOVHUGY-LJQANCHMSA-N 399.498 4.398 0 40 GIAB CC(C)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 24833968 WIHYWXUVJTWRHZ-UHFFFAOYSA-N 376.456 4.154 0 40 GIAB Cc1ccc(-n2ncc([C@H](C)NC(=O)CCc3nc4ccccc4[nH]3)c2C)cc1 29291184 JHLBOKOINZYVRY-INIZCTEOSA-N 387.487 4.175 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(CC(=O)NC3CCCCCC3)cs2)cc1 16837722 NOJIMUMDAGGTPJ-UHFFFAOYSA-N 386.521 4.477 0 40 GIAB O=C(Nc1nc(CCC(=O)N2CCc3ccccc32)cs1)NC1CCCCC1 16978702 QRRIIDCCNXERQF-UHFFFAOYSA-N 398.532 4.119 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)c3cc(Cl)sc3Cl)o2)s1 49029346 DSNRSCDPPLUWLV-UHFFFAOYSA-N 375.262 4.431 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(F)cc2Cl)c(C)c1-c1cccs1 575612850 MXIWGGAUUPDAOO-UHFFFAOYSA-N 377.872 4.451 0 40 GIAB O=C(NCC1CCC(c2nc3ccccc3[nH]2)CC1)c1cnc2ccccc2n1 38671674 UAQQKRZFWJYKKI-UHFFFAOYSA-N 385.471 4.210 0 40 GIAB CC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1cc(Cl)ccc1Cl 13572623 ZQOLQXAHIVPCPR-LLVKDONJSA-N 382.276 4.169 0 40 GIAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1ccc(SC(F)(F)F)cc1 40069808 VNLRHYWTTGBDCZ-NHYWBVRUSA-N 394.418 4.306 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cccn1)c1cc(Cl)c2c(c1)OCO2 40145848 XNQKUOYRFQANOY-UHFFFAOYSA-N 376.199 4.160 0 40 GIAB CCC(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1OC 817996 CVCFZLHUDQYYFD-OQLLNIDSSA-N 385.803 4.009 0 40 GIAB O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918428 DLEQGZDICWWBNO-SWLSCSKDSA-N 382.386 4.199 0 40 GIAB Cc1ccc(NC(=O)COc2ccccc2)cc1NC(=O)COc1ccccc1 1016942 ZICMZIQCBADHLY-UHFFFAOYSA-N 390.439 4.030 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)c1 1363900 JHEPMGVXBURIHQ-INIZCTEOSA-N 397.862 4.418 0 40 GIAB COc1cccc(CN2C(=O)O[C@H](c3ccccc3)[C@@]2(O)c2ccccc2)c1 1422463 HVCUUBRJODAZEE-GGAORHGYSA-N 375.424 4.234 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1 1924402 JRDPULFCAYDUBZ-UHFFFAOYSA-N 376.485 4.484 0 40 GIAB Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1C1CCCCC1 2290544 IDWHXHXVSNXPJK-UHFFFAOYSA-N 389.459 4.195 0 40 GIAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 2650502 GWDRMTXKQXLISJ-MRVPVSSYSA-N 391.638 4.436 0 40 GIAB COc1cc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1 2760888 MEHYMCPVUAQLGM-ZHACJKMWSA-N 377.444 4.158 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1 3297949 RQEABNRDLWMXQD-HBIYDYFMSA-N 383.444 4.109 0 40 GIAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SC(F)F 3306607 MVRIVHLLXHYYNY-UHFFFAOYSA-N 391.443 4.485 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1 4062636 LKNHEZSTNVONQQ-UHFFFAOYSA-N 392.455 4.265 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2 4292113 MOVCZXSLLYVASW-UHFFFAOYSA-N 386.860 4.411 0 40 GIAB Cc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1-n1cccc1 4518361 SKFAJZBWMIWDJU-UHFFFAOYSA-N 389.484 4.156 0 40 GIAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 4614567 NFRJUVNFBKAFLS-HFBAOOFYSA-N 396.413 4.080 0 40 GIAB COc1ccc(CCNc2ncc3c(n2)C[C@H](c2ccc(F)cc2)CC3=O)cc1 4741309 LDLODSICZPMUJE-KRWDZBQOSA-N 391.446 4.192 0 40 GIAB CC1(C)C[C@](CCN2C(=O)c3ccccc3C2=O)(Cc2ccccc2)CCO1 4751397 UWWWBIPWNGYVFL-DEOSSOPVSA-N 377.484 4.491 0 40 GIAB CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccoc1C 4860692 MYTXIQLJKZXKMG-UHFFFAOYSA-N 391.522 4.142 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCCC2)c1 5001812 CIRYSAYLEXHHFJ-UHFFFAOYSA-N 395.459 4.104 0 40 GIAB C[C@]1(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)CC1(Cl)Cl 5030604 IAXZBXNFYCGTLA-LJQANCHMSA-N 392.282 4.343 0 40 GIAB Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)cc1 5032024 JRMMWMZQRKWHKM-KQWNVCNZSA-N 384.479 4.391 0 40 GIAB CN(C)CCn1c(N)c(-c2nc3ccccc3s2)c2nc3ccccc3nc21 5509051 KXMKWAQIPFXVOF-UHFFFAOYSA-N 388.500 4.005 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(C)=O)nc3N2)cc1 5561245 ZQQQEFRFGODMMB-QZTJIDSGSA-N 397.866 4.045 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(F)cc1Br 6153114 IYAQGAWOEIFMBV-UHFFFAOYSA-N 388.620 4.268 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)c1 6241925 PIOSTGIAXUHAIR-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)NCCc2ccc(Cl)cc2)cc1 6559614 SJCOGJGDFWCIDF-HNNXBMFYSA-N 390.936 4.068 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC2CCCCC2)s1 6588119 WZJKPMUIXGPIDV-ZDUSSCGKSA-N 388.562 4.353 0 40 GIAB COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(F)c(Cl)c1)CC2 6602477 SIULCLNTQKKASL-UHFFFAOYSA-N 380.872 4.251 0 40 GIAB CCc1cc2c(=O)c(-c3nnc(-c4ccccc4)s3)coc2cc1OC(C)=O 6787090 NGNMIRAXILNXMN-UHFFFAOYSA-N 392.436 4.466 0 40 GIAB CCc1ccc2c(CC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)coc2c1 6987436 ONOFJVPJFRHTMP-UHFFFAOYSA-N 396.531 4.179 0 40 GIAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1NCc1ccco1 7044304 HPRZMINVLAFEJY-UHFFFAOYSA-N 391.379 4.061 0 40 GIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(Cl)c1C)C(C)C 7056373 ZQVDZEWGTUUHNG-IBGZPJMESA-N 388.895 4.440 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc2ccccc2c1 7136300 AELYCRDLOMMMFS-WQIZZMQYSA-N 395.480 4.151 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)Cc2cccc(F)c2)cs1 7491771 RDZPPBORZWEFLH-UHFFFAOYSA-N 384.432 4.253 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc(=O)n(Cc2ccccc2)c1 7573759 DMSGKRKZTAHGDM-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3ccccn3)cc12 7847633 IEGUBWAUBKGXOA-UHFFFAOYSA-N 396.903 4.433 0 40 GIAB COc1cc2c(cc1NC(=O)CCNC(=O)c1ccccc1)oc1ccccc12 7971187 KUFNQIVEUUMGNY-UHFFFAOYSA-N 388.423 4.353 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1COc2ccccc2C1 8134400 BOROOQHPIAZUTE-MRXNPFEDSA-N 375.453 4.253 0 40 GIAB CC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 8231975 MGCIUOQDLKENIB-QFIPXVFZSA-N 398.466 4.235 0 40 GIAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3c(C)cccc3C(C)C)nc2n1 8344831 HDIINGBWPMSCFV-OAHLLOKOSA-N 383.521 4.292 0 40 GIAB O=C(/C=C/c1ccco1)OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 8448000 QJPSMDUYDAXTDC-DRUFCSCSSA-N 389.407 4.003 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)Sc2nncn2CCc2cccs2)cc1 8735883 BJNMVLJPNFVAFE-CQSZACIVSA-N 386.546 4.264 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCC1(c2ccccc2)CC1 9051119 NIZVFLMHVNCDPU-UHFFFAOYSA-N 381.863 4.171 0 40 GIAB CCOc1ccc(N2C[C@H](c3nc(-c4ccccc4Cl)no3)CC2=O)cc1 9318632 VDGLLGGFNSDQCF-CYBMUJFWSA-N 383.835 4.309 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(OC(F)(F)F)cc1 11083437 CPDHDTKOGAWFRJ-UHFFFAOYSA-N 389.377 4.102 0 40 GIAB O=C(CCCc1nc2ccccc2s1)Nc1cccc(N2CCCC2=O)c1 11916532 AKZKCTHRQYTYIH-UHFFFAOYSA-N 379.485 4.385 0 40 GIAB Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cn(C)nc4C)cc3)sc2c1 11923742 LFVFGLVQDXVADW-UHFFFAOYSA-N 398.513 4.114 0 40 GIAB Cc1ccccc1[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)c1)c1ccncc1 12148511 IEGXGXANOYSAKG-JOCHJYFZSA-N 386.430 4.234 0 40 GIAB COc1cc(C)c(-c2csc(NC(=O)c3cnc(SC)nc3)n2)cc1C 12194560 KYMDSMUTLDRJQJ-UHFFFAOYSA-N 386.502 4.200 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN4C[C@@H]5CCCC[C@H]5C4)n3)cc2)n1 12337173 BKXCANRFTVQIGA-OALUTQOASA-N 375.476 4.124 0 40 GIAB O=C(CCc1cccnc1)NCc1ccc(-c2ccc(Br)cc2)o1 12607262 ZNPKIFWGWFSNFP-UHFFFAOYSA-N 385.261 4.353 0 40 GIAB CCn1ncc2c(C(=O)Nc3ccc(N(C)C)cc3)cc(-c3cccs3)nc21 12608497 PAWYGEUBYFUIFD-UHFFFAOYSA-N 391.500 4.498 0 40 GIAB COc1ccc2nc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)sc2c1 12747503 FUKUSHHMMMLESU-UHFFFAOYSA-N 380.469 4.395 0 40 GIAB c1coc(Cn2c(SC[C@@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 12782172 YFYILZOUZMPHGX-HNNXBMFYSA-N 380.473 4.339 0 40 GIAB CC(=O)c1sc(NC(=O)/C=C/c2c(C)nn(C)c2C)nc1-c1ccccc1 12798703 UCXVJYAVHFQICL-ZHACJKMWSA-N 380.473 4.015 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)[C@H](C)NC(=O)Nc3ccccc3)CC2)cc1 12816849 CYLOSDASYDTVEO-IBGZPJMESA-N 393.531 4.376 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)C2CC2)cc1 12856058 UAGWVLRZQXRQJH-ZDUSSCGKSA-N 379.485 4.478 0 40 GIAB CC[C@H](C)c1ccc(-c2csc(NC(=O)CN3CCSC3=O)n2)cc1 12858629 PVFLXKZQVHTWGT-LBPRGKRZSA-N 375.519 4.431 0 40 GIAB Cc1cc(Br)ccc1NC(=O)[C@@H](C)NC(=O)OCc1ccccc1 12876416 UXVATUCPYSMGTH-CYBMUJFWSA-N 391.265 4.011 0 40 GIAB COc1ccc(CN(C)C(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1F 12904485 VCOWTXCWZHXBNL-UHFFFAOYSA-N 383.463 4.335 0 40 GIAB Cc1nc2cc(NC(=O)[C@@H](CC(C)C)NC(=O)c3ccccc3C)ccc2o1 12935416 RQAGFIKKVDMUDJ-LJQANCHMSA-N 379.460 4.228 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2Cl)sc2c1CCCC2 13709903 SNTXIBRRDWQQHL-LLVKDONJSA-N 393.892 4.473 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716118 HORCVMBFIRBDML-GOSISDBHSA-N 394.924 4.140 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 14202351 FNNCLFQYGVXACB-BETUJISGSA-N 394.541 4.171 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2)cc1 15026293 CNYSFCMUTMQWTE-UHFFFAOYSA-N 399.450 4.410 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3cccc(SC)c3)n2)cc1OC 15577573 CZHVWMLKRYOERI-UHFFFAOYSA-N 399.472 4.047 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(=O)n(Cc2ccccc2F)c1 15883163 WQCPOWOCYUDJBE-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(O)c2ccccc2oc1=O 16249551 YKOJRSRTSFZLOK-UHFFFAOYSA-N 396.786 4.368 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 17303542 YCEVDMOYOODPMQ-UHFFFAOYSA-N 398.466 4.107 0 40 GIAB O=C(NCCn1ncc(-c2ccncc2)c1-c1ccccc1F)c1ccccc1 19369063 SCQVSXYFEIUFFT-UHFFFAOYSA-N 386.430 4.181 0 40 GIAB CCC(=O)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19498784 KQHQBOLAINMRJG-IBGZPJMESA-N 391.450 4.495 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc(C2CCN(Cc3ccnn3C)CC2)n1 19691852 LOCDNNFJZUUAHB-UHFFFAOYSA-N 378.495 4.233 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(N)=O)CC1 19700414 HZEPOFXJESCASJ-UHFFFAOYSA-N 378.516 4.036 0 40 GIAB O=C1N(CCc2ccccc2)CC=CCC12CCN(CCc1ccccc1)CC2 19744813 XCXKYKUQABZGKZ-UHFFFAOYSA-N 388.555 4.343 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(C)cc1C 20744343 KVEUTDYXARELOM-SFHVURJKSA-N 390.443 4.347 0 40 GIAB Cc1nc(NC(=O)c2ccnc(Cl)c2)sc1Cc1ccc2c(c1)OCO2 21711025 HBYXAVGPWJXHNX-UHFFFAOYSA-N 387.848 4.072 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 22521818 JVGBTKXLYRUMTL-ZDUSSCGKSA-N 387.501 4.382 0 40 GIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(OC)cc1 23054882 VEIZQQRZTALZHF-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB COc1cc(CN2c3cccc4cccc(c34)S2(=O)=O)ccc1OC(F)F 23199864 FQYRBAQJRIQVCX-UHFFFAOYSA-N 391.395 4.159 0 40 GIAB COc1cc2c(cc1OC)CN([C@@H](C)c1nnc(-c3ccc(F)cc3)o1)CC2 23873119 BBDOQVFRCMJKKP-ZDUSSCGKSA-N 383.423 4.012 0 40 GIAB CN(Cc1cccc(F)c1)Cc1nnc(-c2ccccc2Br)o1 24820307 KWHZPKNWKQYKKT-UHFFFAOYSA-N 376.229 4.270 0 40 GIAB CCOc1ccc(OC[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 24843929 VBBRGCIEXJORDO-FQEVSTJZSA-N 392.451 4.135 0 40 GIAB CSc1ccccc1NC(=O)CCN1CCC(C(=O)c2ccccc2)CC1 25946906 SMNXSXJWDLFLOW-UHFFFAOYSA-N 382.529 4.332 0 40 GIAB O=C(Nc1ccc(OC(=O)c2cc(=O)[nH]c3ccccc23)cc1)c1cccs1 27388488 WRNOINMTJQVNRS-UHFFFAOYSA-N 390.420 4.061 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cc(=O)c2ccc(Br)cc2o1 27793939 UGXDGSVYDFOWNR-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB CCOc1cc(C(=O)NCCc2ccccc2)ccc1OCc1ccncc1 29958440 VDWBLWZWRJZUPT-UHFFFAOYSA-N 376.456 4.032 0 40 GIAB O=C(CCCc1nc(-c2cccs2)no1)NCCc1ccc(Cl)cc1 31675775 ZUJCMVOXSGFDMY-UHFFFAOYSA-N 375.881 4.133 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc3c(-c4ccccc4)noc3c2)cc1 32096056 LIADUMYKUMBCKP-UHFFFAOYSA-N 381.409 4.271 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c(Cl)c1 32671844 PVUWDBLRXKOVIJ-NSHDSACASA-N 379.243 4.136 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1Cc1nnsc1Cl 32825519 ZXUFOMPDYCXVTN-LBPRGKRZSA-N 391.711 4.101 0 40 GIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCCC(C)C)CC3)ncn2)cc1 33311970 HIOFDACCBNFYEG-UHFFFAOYSA-N 396.535 4.210 0 40 GIAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC[C@H](C)C3)c(O)n2n1 36046385 SNDQUBUYHDZSSG-XHDPSFHLSA-N 376.913 4.280 0 40 GIAB CCOc1ccccc1N1C(=O)C[C@@H](Nc2ccc(Cl)c(Cl)c2)C1=O 36635684 AFOYTBWQTNWVQN-CQSZACIVSA-N 379.243 4.136 0 40 GIAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 40073492 DGGWWKUFUVSWFY-KRWDZBQOSA-N 395.261 4.054 0 40 GIAB CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc1 40130403 BMGVYZHSGWDZPU-CYBMUJFWSA-N 399.434 4.379 0 40 GIAB CCC[C@@H](NC(=O)CCNC(=O)c1ccc(F)cc1Cl)c1ccccc1 40130923 KYOUUKOKKONELN-GOSISDBHSA-N 376.859 4.257 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2[nH]c3ccccc3c2c1 44781957 QGWWPTANMUKRLF-UHFFFAOYSA-N 397.434 4.336 0 40 GIAB CC1(C)C[C@H](NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc2O1 44918291 BFGXPLDWHHYHQE-RXVVDRJESA-N 396.506 4.456 0 40 GIAB Cc1cccc(-c2noc(-c3ccccc3OCC(=O)NCc3ccco3)n2)c1 46012058 LPERGFJFSKRZTJ-UHFFFAOYSA-N 389.411 4.000 0 40 GIAB O=C(COC(=O)[C@@H]1C[C@@H]1c1ccco1)Nc1c(Cl)cccc1C(F)(F)F 64583920 TWZIRBYMOHIWDT-VHSXEESVSA-N 387.741 4.237 0 40 GIAB Cc1nc2cc(F)cc(C(=O)N[C@H]3CCCOc4ccc(F)cc43)c2nc1C 64807987 NICYOSHXGORYAS-KRWDZBQOSA-N 383.398 4.169 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4cccc(Cl)c4Cl)oc3c2)C1 70461385 SVTVVOUQOBKJPY-VIFPVBQESA-N 391.210 4.239 0 40 GIAB CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)s3)[nH]c2c1 71810460 FWDZWTMWHPRJAK-UHFFFAOYSA-N 383.498 4.209 0 40 GIAB CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3nc2Cl)CC1 72202974 SAWNVLSLIJPFHA-UHFFFAOYSA-N 377.872 4.309 0 40 GIAB Clc1cccc(C2(c3nnc([C@H]4COc5ccccc5O4)o3)CCOCC2)c1 72273532 DREWXYSJNWNYLS-GOSISDBHSA-N 398.846 4.332 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@H](C)N[C@@H](Cn1cccn1)c1ccccc1 72294890 VRAOOQYRYOMGMW-AVRDEDQJSA-N 376.504 4.365 0 40 GIAB Nc1cc(-c2c[nH]nc2[C@H]2CCCCN2CCCOc2ccccc2)ccn1 72357473 WGLLKSRQVLCWNG-HXUWFJFHSA-N 377.492 4.050 0 40 GIAB COc1cccc(-c2noc([C@H]3CCN(Cc4cccc5cccnc45)C3)n2)c1 72369894 HYZHKSCROBPHSZ-IBGZPJMESA-N 386.455 4.283 0 40 GIAB COc1cccc(-c2ccc(=O)n(CC(=O)c3ccc(Cl)cc3Cl)n2)c1 72401276 NUOZGVQXHJTFRI-UHFFFAOYSA-N 389.238 4.109 0 40 GIAB O=C(c1ccc(Br)cc1)c1ccccc1CN1CCSCC1 85651650 CMNQWPJOYQFACI-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB COc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)c1ccccc1)C2 100426321 HVVJCHPKRVFDDC-OALUTQOASA-N 393.487 4.043 0 40 GIAB COc1cccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(O)=C32)c1 102744167 WFXYHABWDDWAFS-KZULUSFZSA-N 378.388 4.300 0 40 GIAB O=C1c2ccccc2C(=O)N1CCC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 104808621 PWFGNOOUZSWGGV-NILVNCKXSA-N 388.305 4.407 0 40 GIAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 118915237 ATLJNLYIJOCWJE-JDXCFWIOSA-N 384.516 4.258 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O 210807231 MSHKZXQIUHHKKJ-TYUKPDHWSA-N 378.453 4.226 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCCN(C)c3ccccc3)cc2)C1 219242867 JVGKDHQSODIWAZ-HXUWFJFHSA-N 379.548 4.175 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(C)cc3C)n2)c1 219537835 FFWGATKTKSDOFL-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccccc1Cl 222912014 OYCOGWONPZOUSA-OAHLLOKOSA-N 390.886 4.169 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 222986247 JOJGSWGRVNAXDK-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB COc1ccccc1CNC(=O)c1ccc(OC)c(COCc2ccccc2)c1 224355689 VYXWFGRKOWXMAI-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB CCCCOCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC 224728634 CVMOPKGSQJGTOW-UHFFFAOYSA-N 385.460 4.426 0 40 GIAB CCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C)n1 225875652 SQRHJRQUUURPFU-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB O=C(NCc1ccc(Cl)cc1)NC[C@](O)(c1ccsc1)c1cccs1 244955858 GCMJWWBMMPAJSE-SFHVURJKSA-N 392.933 4.198 0 40 GIAB O=C(CCc1ccc(F)cc1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257331289 XSEFEHZKYZIZBR-QHCPKHFHSA-N 396.462 4.166 0 40 GIAB O=C(Nc1nccs1)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1 257339277 ZBACZNGMFPENPY-UHFFFAOYSA-N 379.485 4.183 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccc(C)cc3Cl)[C@](O)(C(F)(F)F)C2)cc1 408563050 IAVMSSWYAXUFTP-GOSISDBHSA-N 396.796 4.458 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409237048 VIITXIWMODRSNA-PUMYGXPMSA-N 394.471 4.274 0 40 GIAB Cc1c(Cl)cncc1NC(=O)N1CCOC[C@@H]1c1nc2ccccc2s1 556653418 JRDFECLITJTBBT-OAHLLOKOSA-N 388.880 4.259 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCn1cc(-c2ccoc2)cn1 575616081 VXAKILRMFQFXLV-GFCCVEGCSA-N 394.258 4.034 0 40 GIAB NC(=O)c1ccccc1Oc1ccc(NC(=O)N2CCCC(F)(F)CC2)cc1 626422149 VTHJMLIFPZNPBS-UHFFFAOYSA-N 389.402 4.231 0 40 GIAB CN(C(=O)OC(C)(C)C)C1CC(C(=O)N2CCC[C@@](F)(c3ccccc3)C2)C1 1587616378 BLYUCONVMYGWFD-QRFVXNFXSA-N 390.499 4.119 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccc(OC(F)(F)F)c2)c1 1889149173 SRXWQVPNUSMNBE-XYPWUTKMSA-N 379.382 4.098 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1 905221 GGBMYZPLSFXZAL-MRXNPFEDSA-N 399.564 4.338 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 1274828 FJAQJCLKRFILDF-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB CC1(C)C[C@@]2(CCO1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 1323108 HJQCHALHGHGKKJ-FDDCHVKYSA-N 392.455 4.244 0 40 GIAB biogenic O=C(O)C1[C@](Br)(c2ccccc2)[C@@]1(Br)c1ccccc1 1721635 OTXLGBBKQMNCTE-HZPDHXFCSA-N 396.078 4.282 0 40 GIAB CCCc1nn(C)c(-c2nn3c(-c4cc(C)cc(C)c4)nnc3s2)c1Cl 2183271 QWHXMKHPKNNBGI-UHFFFAOYSA-N 386.912 4.476 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1C[C@@H]1CCCO1 2424832 VSMICWNRUDGSNT-HNAYVOBHSA-N 395.842 4.171 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NC[C@H]4CCCO4)c23)CO1 2433323 ISSXYCDZCOYLAZ-ZMZPIMSZSA-N 379.551 4.246 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1 3316551 SUVGNWCLYVNPAA-UHFFFAOYSA-N 390.435 4.262 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc(O)cc2)CC1 3338650 ZDSZOTXOLUUEBJ-KRXBUXKQSA-N 377.271 4.061 0 40 GIAB O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc(OC(F)F)cc1 3341806 RNHBTUBZQZPUIQ-UHFFFAOYSA-N 391.395 4.256 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1cc2cc(Br)ccc2oc1=O 3431876 BYUBAFXDAQKTNB-UHFFFAOYSA-N 392.636 4.139 0 40 GIAB CC(C)Oc1ccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)cc1 4137948 CVXUMUWRSCDFLA-UHFFFAOYSA-N 386.879 4.354 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)no2)c1 4881116 QHDAQZBPYKULNH-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB Cc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 4895376 OJELQPMNGQAANV-UHFFFAOYSA-N 378.520 4.120 0 40 GIAB CCCC[C@@H](CC)CN[C@@H](CC(=O)Nc1ccccc1Br)C(=O)O 5258465 BUYLNWKMJRDLDH-CJNGLKHVSA-N 399.329 4.037 0 40 GIAB C[C@@H](NC(=O)/C=C/c1c(Cl)nc2ccccn12)c1ccc(-n2ccnc2)cc1 5268001 IBHRXZSHJOVYTR-BOLDSZDNSA-N 391.862 4.064 0 40 GIAB C[C@H](OC(=O)c1cccc(OCc2ccccc2)c1)C(=O)Nc1ccccc1 5312528 CNRAZIVABVJZKQ-KRWDZBQOSA-N 375.424 4.450 0 40 GIAB CCCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1cccc(O)c1 5341419 QJYDCMGDLLENLJ-FQEVSTJZSA-N 397.862 4.405 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2ccc(F)cc2F)c2ccccc2S1 5654416 SYMLZIQGDVRQKT-GFCCVEGCSA-N 377.412 4.039 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(C(C)C)cc3)sc2c1 6201445 XBXOEYCKWLMXSU-UHFFFAOYSA-N 383.473 4.396 0 40 GIAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(C)s2)ccc1OC(F)F 6589977 OYWLNAWZBAAQKR-VMPITWQZSA-N 382.384 4.106 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1 6851599 YUHJRLJJCBUBBT-SFHVURJKSA-N 398.557 4.187 0 40 GIAB C[C@@H]1CN(C(=O)CCC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2S1 6857700 VOABWBCRINWCIZ-VQIMIIECSA-N 394.540 4.488 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 7597031 GMJCYNRKIKTDTE-UHFFFAOYSA-N 386.451 4.263 0 40 GIAB Cc1ccccc1N1C(=O)N(Cc2ccccc2F)c2ccccc2S1(=O)=O 7615810 UVOMXQPSZHMJJO-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 7659201 SJPUIISAMHDMHR-KRWDZBQOSA-N 396.487 4.027 0 40 GIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NCCc1cccs1 7743967 KFCSHBIMFVSBGQ-UHFFFAOYSA-N 397.447 4.161 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc(Cl)cc1 7988805 YNIWSTFWAGIETI-SFHVURJKSA-N 392.261 4.314 0 40 GIAB CCn1nnnc1NCc1c(OCc2ccc(F)cc2)ccc2ccccc12 8339860 CBNXFLVMKAINSB-UHFFFAOYSA-N 377.423 4.176 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)c(C)c1 8369269 NYIOFTLZQDTMCR-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4n3C)c2C)no1 8746448 NMRNLEYRGSIEIG-UHFFFAOYSA-N 380.473 4.252 0 40 GIAB COc1cccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1 8803540 REBKNAQUVHQXCE-KRWDZBQOSA-N 382.485 4.060 0 40 GIAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)C[C@@H]3c2ccccc2)n1 8914897 FDXQOIYKQUGSOR-LJQANCHMSA-N 395.466 4.420 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(F)c(F)c1 9038601 LKBMGCZZPHKOPG-UHFFFAOYSA-N 392.405 4.416 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccnn2C2CCCC2)cc1 9125451 RJOGFXMZWWNMLT-UHFFFAOYSA-N 382.508 4.054 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc(CCC3CCCC3)n[nH]2)c1 12104539 HAKJVDIJPWUWBN-CQSZACIVSA-N 386.521 4.249 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1oc2ccc(F)cc2c1C)c1nccn1C 12601532 NIUSXSXKCVNLIV-LJQANCHMSA-N 393.418 4.142 0 40 GIAB COc1ccc2cc(CN(C)CCS(=O)(=O)c3cc(C)ccc3C)ccc2c1 12765310 YHBDNXPYVTUBAY-UHFFFAOYSA-N 397.540 4.371 0 40 GIAB COc1ccccc1-c1nnc(SCc2noc(-c3ccc(C)cc3)n2)o1 12811391 QZYCEEAZDMPESK-UHFFFAOYSA-N 380.429 4.396 0 40 GIAB Cc1ccc(OCc2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1 13828286 HAGHUQWRPBGIPE-UHFFFAOYSA-N 388.456 4.130 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC 14081562 OBRDNIXHUCWWIX-UHFFFAOYSA-N 384.480 4.397 0 40 GIAB Fc1ccc(-c2ccc(CNCc3ccccc3CN3CCOCC3)o2)cc1 17318128 XNJKXWYHMQLXNN-UHFFFAOYSA-N 380.463 4.208 0 40 GIAB Cc1cc(C)c2c(C3CCN(C(=O)c4cccnc4)CC3)nn(CC(C)C)c2n1 19118900 TUDQCDHKCIQTBZ-UHFFFAOYSA-N 391.519 4.119 0 40 GIAB COc1ccc(CN(Cc2ccccc2)[C@@H]2COC[C@H]2Cc2cc(C)no2)cc1 19120634 ISHAWOAQHXCCAG-ZJSXRUAMSA-N 392.499 4.252 0 40 GIAB COc1ccc(CN(C(=O)c2cc(OC)ccc2Br)C2CC2)cc1 19295862 DIJYXUDRZOHYPR-UHFFFAOYSA-N 390.277 4.271 0 40 GIAB O=C(N[C@@H](c1ccccn1)C1CCN(CC2CCCCC2)CC1)c1ccccn1 19400785 WMHZHIKZEBIKRA-HSZRJFAPSA-N 392.547 4.240 0 40 GIAB COc1ccc(F)cc1[C@@H](O)CN1CCC(c2noc3cc(F)ccc23)CC1 19559124 WTUXZKNRAOMVQQ-SFHVURJKSA-N 388.414 4.028 0 40 GIAB Cc1nc(C)n([C@H](C)CC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1 19657154 BTFKMBBJKDFCBO-MRXNPFEDSA-N 389.503 4.001 0 40 GIAB CC(C)C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 19694152 FVSPOSOKAQYTKQ-UHFFFAOYSA-N 386.927 4.225 0 40 GIAB CCc1nnc2n1C[C@@H](c1ccc(NC(=O)CCc3ccccc3F)cc1)CC2 19699142 QMOGVXHMGYPLJJ-SFHVURJKSA-N 392.478 4.281 0 40 GIAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20494836 ROCKNNMACOQLIA-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB COc1cccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)c1 21800783 GUOKVKIDMCDXOT-UHFFFAOYSA-N 382.460 4.161 0 40 GIAB Cc1cc(C)cc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2-n2cccc2)c1 22570888 YPXHQUNTQQYRCA-UHFFFAOYSA-N 396.494 4.478 0 40 GIAB Cc1ccc(N(Cc2ccccc2)C(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1 23113080 MCKUYZICTSHMOZ-OAQYLSRUSA-N 386.499 4.235 0 40 GIAB CSc1ccc(CN(C)Cn2nc(CN3CCCCC3)oc2=S)cc1 24375164 SFUBTITVBFDOOK-UHFFFAOYSA-N 378.567 4.003 0 40 GIAB CN(Cc1ccccc1NC(=O)c1ccc(-n2ccnc2)nc1)C1CCCCC1 24909997 HQNQNBOAYWEVOJ-UHFFFAOYSA-N 389.503 4.284 0 40 GIAB Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)n1 25046170 FTLTYKZBTJTSEQ-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COCCN(Cc1ccco1)C(=O)c1ccc(OCc2ccccc2)c(OC)c1 25094827 HKYZQUYCCMHHNX-UHFFFAOYSA-N 395.455 4.156 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCS2)c2ccc(Cl)cc2)c(F)c1 26506114 JQVULFDQOPANIU-UHFFFAOYSA-N 378.856 4.280 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1 26527621 XLYTUKMOSRYXOB-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)c1C 27161229 FUSHZGVVCJLSDS-SFHVURJKSA-N 384.476 4.184 0 40 GIAB CCCCOc1ccc(OC)cc1NC(=O)c1nn(-c2ccccc2)cc1OC 28015733 GIAUQWYKMLZCPF-UHFFFAOYSA-N 395.459 4.321 0 40 GIAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCc1ccccn1 29517093 HRALMVDWETWITM-UHFFFAOYSA-N 377.391 4.083 0 40 GIAB CN1CCN(C(=O)C[C@@](C)(c2cccc(C(F)(F)F)c2)c2cccs2)CC1 31808776 XFROIOJZXKIHLR-IBGZPJMESA-N 396.478 4.237 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 32675513 MKNWABOOOLUYSN-UHFFFAOYSA-N 380.425 4.210 0 40 GIAB O=C(c1ccc2ccccc2n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 32716856 QTBBINBZVPAXCG-UHFFFAOYSA-N 399.416 4.212 0 40 GIAB C[C@H]1CN(Cc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)C[C@@H](C)O1 32824658 HVGKRNDSFDDAPP-CALCHBBNSA-N 375.472 4.096 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(C)c3c2C(=O)C[C@H]3C)cc2c1OCCO2 40034383 GRLOSCAMOXABEP-HZRUHFOJSA-N 394.423 4.084 0 40 GIAB COc1cc([C@@H](C)NC(=O)Cc2ccc(NC(C)=O)cc2)ccc1OCC(C)C 40087557 LVAMDXPNLAOFSX-MRXNPFEDSA-N 398.503 4.108 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1F 40104627 SZHRJNNGYRSXQW-UHFFFAOYSA-N 387.455 4.027 0 40 GIAB O=C(Nc1cc(F)ccc1F)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128462 XRKIHXOKSSNPSP-LLVKDONJSA-N 385.336 4.234 0 40 GIAB O=c1[nH]c(CN2CCC[C@H]2c2cccc(Br)c2)nc2ccccc12 53280244 GLOYYISUEMIISF-KRWDZBQOSA-N 384.277 4.023 0 40 GIAB COc1ccc(CN2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)cc1 55393778 QYXXXJKJBONWIT-UHFFFAOYSA-N 377.440 4.033 0 40 GIAB CCN(C[C@H]1CCCO1)C(=O)c1ccc(SCc2csc(C)n2)cc1 57992170 ZOLJIPDSZUFFBE-QGZVFWFLSA-N 376.547 4.385 0 40 GIAB CNC(=O)c1sc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c(=O)c2c1C 63919822 YNCUZRGQTRQISG-UHFFFAOYSA-N 391.452 4.112 0 40 GIAB CC[C@H](NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1)c1ccc(Cl)cc1 72294617 QDFSDHYMJJGLIN-LPHOPBHVSA-N 393.959 4.375 0 40 GIAB CCN(C(=O)CCn1c(=O)oc2ccccc21)[C@H](Cc1ccc(F)cc1)C(C)C 72303440 MFOPXVOQIHYAJA-HXUWFJFHSA-N 398.478 4.240 0 40 GIAB COc1cccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)c1 72349428 OOMSNKRWSJJCHS-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB O=C(c1cccc(OC(F)F)c1)N1CCCCC[C@H]1C[C@@H](O)c1ccco1 84374529 KRYFPNORPILUEL-DOTOQJQBSA-N 379.403 4.390 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC1CCC(CN(C)C)CC1 92189926 GUTWWKSDOKFSTG-UHFFFAOYSA-N 389.931 4.076 0 40 GIAB COc1cccc(-n2cnc3c2[C@H](c2ccc(O)c(OC)c2)SCC(O)=N3)c1 95474610 ZEUYCYYTGRZJGH-IBGZPJMESA-N 397.456 4.019 0 40 GIAB CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(c2ccccc2)CC1 95475310 RZVDCCXJCIHIEY-HXUWFJFHSA-N 398.576 4.033 0 40 GIAB CCOc1ccc([C@@H](N)c2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1OC 95534311 TYVPRPSDCAHMPC-LJQANCHMSA-N 380.492 4.225 0 40 GIAB COc1cc(C(=O)Nc2cc(-c3ccccc3F)no2)ccc1OC(F)F 95948187 WNXPPXLSSZUZBD-UHFFFAOYSA-N 378.306 4.343 0 40 GIAB Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NCc1ccccc1 96147661 RPEJPWDQMGRBMW-UHFFFAOYSA-N 386.430 4.218 0 40 GIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3O[C@@H](c3ccncc3)N12 96306159 IWMAOMORTPVOPT-VJBMBRPKSA-N 397.434 4.055 0 40 GIAB COc1cc(NC(=O)c2sc3ncccc3c2-n2cccc2)cc(OC)c1 98212136 YSMQQGHHJOEEAC-UHFFFAOYSA-N 379.441 4.357 0 40 GIAB CCn1cc(NC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OC(C)C)n1 102224089 LVAJPOBAUKELCL-URFNRUGISA-N 387.524 4.403 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1nccs1 222818017 JEZNVZWPDAZIPN-ROUUACIJSA-N 397.573 4.327 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(OC)cc1 224475017 BOVCPHBLYIDZHM-GOSISDBHSA-N 379.909 4.415 0 40 GIAB COc1ccc2oc(C(=O)N[C@H](c3ccccn3)[C@H]3CC[C@H](CN)CC3)cc2c1 257216221 CTPLEIBUVGDGCS-WCJKSRRJSA-N 393.487 4.073 0 40 GIAB CC(C)c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)n(C)n1 257224738 FDCTZOVRPIACIM-FQEVSTJZSA-N 392.503 4.490 0 40 GIAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)c4cnccn4)C3)c2)cc1 257275010 NNPDFPYKIMEIIQ-GOSISDBHSA-N 387.487 4.252 0 40 GIAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 260717633 OSTXFTOOCYRENS-KBPBESRZSA-N 389.956 4.414 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260818170 WLHJDKTUBYZWRR-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1 408554489 SJGTXQWNRWYVMN-UHFFFAOYSA-N 376.478 4.181 0 40 GIAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccco2)cc1 408674721 BOVFWNJQNRXQIN-UHFFFAOYSA-N 388.423 4.097 0 40 GIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C1=O 409243427 WIUFBKDHSGQLGB-JXCQQFQQSA-N 380.872 4.219 0 40 GIAB Cc1ccc(CNC(=O)c2[nH]c3ccccc3c2Cl)c(O[C@H]2CCOC2)c1 532340142 GMZJJFLOKUHFOL-HNNXBMFYSA-N 384.863 4.227 0 40 GIAB C[C@@H](N[C@H](C(=O)O)C1CC1)c1nc(-c2ccc(Br)cc2)cs1 635017929 WLVCNQYDCNVCII-OTYXRUKQSA-N 381.295 4.086 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)cc1 1615161191 WTNHVYYVHFKWHO-VXKWHMMOSA-N 396.506 4.425 0 40 GIAB C[C@@H](NC(=O)CCc1nc2ccccc2[nH]c1=O)c1ccc(-c2ccccc2)cc1 7980163 WYBSXHXLYTYMPC-QGZVFWFLSA-N 397.478 4.400 0 40 GIAB CN(C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1 703826 NJFUQBLYQYCIQK-UHFFFAOYSA-N 388.217 4.283 0 40 GIAB biogenic O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1CCc1ccccc1 16479247 KETOOVHYWFGIQG-PDGQHHTCSA-N 377.421 4.072 0 40 GIAB CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918099 IRCTUQASRHKMBD-LBPRGKRZSA-N 392.381 4.413 0 40 GIAB CCC(=O)c1ccc(OC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 1747203 DGGZKTGBLSQFBK-UHFFFAOYSA-N 393.439 4.041 0 40 GIAB CCCCn1cnc2c(c1=N)[C@H](c1ccc(OC)cc1)c1ccc(O)cc1O2 101130658 AMDPVUGSQIKTHQ-LJQANCHMSA-N 377.444 4.163 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)CC1 4363874 BLPOFXABFGQLSX-LJQANCHMSA-N 380.532 4.346 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccccc3Cl)n2)cc1 4379623 CEYHZNJXMGZPFF-QGZVFWFLSA-N 383.835 4.376 0 40 GIAB O=C(c1ccc(F)cc1F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 7596600 JZGRCRIQWAUBDC-UHFFFAOYSA-N 389.789 4.473 0 40 GIAB O=C1S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCOc1ccccc1 106766566 UZCBNYPVYLISDN-WJDWOHSUSA-N 375.833 4.161 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2cc[nH]c2c1 32487815 QRXUBILGYFHBJK-UHFFFAOYSA-N 389.377 4.288 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@H](C)Oc3ccc(Cl)cc3)no2)cc1 41155665 NGBMJELUXRUFJL-ZDUSSCGKSA-N 386.835 4.201 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 103718365 HMLUYBOFQIMEFJ-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB CC(=O)c1ccc(NC(=S)/N=c2\c3ccccc3nc3n2CCCCC3)cc1 2638215 FXUTXVNQPCRXGL-NJNXFGOHSA-N 390.512 4.263 0 40 GIAB COc1ccc(N2C(=O)/C(=C/c3c(Cl)cccc3Cl)NC2=S)cc1 9189363 JDXMSIIOYMEDNP-DHDCSXOGSA-N 379.268 4.264 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1 9485277 ALKYRASKYKALND-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB O=C1Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c3cccc1c23 12042983 VSOSQOCHGIFFMX-UHFFFAOYSA-N 392.358 4.225 0 40 GIAB CC(C)CC(=O)N[C@@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 100223405 CCAMIKQEOJMPQN-SOLBZPMBSA-N 393.597 4.315 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(C(=O)c2cc(Cl)ccc2O)CC1 53554039 YKCLMFQWNFHHJH-UHFFFAOYSA-N 379.790 4.059 0 40 GIAB O=S(=O)(NCc1cccs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1048713 MDBJBCUYFNRNJG-UHFFFAOYSA-N 389.342 4.264 0 40 GIAB O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 3191649 UXYPICJVZPQPLW-UHFFFAOYSA-N 385.297 4.357 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@H]1c1ccc(Br)cc1 55860745 RMWBYPGQWZSVBK-KRWDZBQOSA-N 377.282 4.350 0 40 GIAB O=C(O)CCOc1ccc(/C=C(\Cl)c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 44026147 KZNPOXFXCCNJSJ-ZROIWOOFSA-N 387.779 4.062 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3ccsc3)ccc2C)c1 12521314 XOBUDIFVFWOWHY-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccccc1-n1c(SCC(=O)N2CCC2)nnc1-c1ccc(Cl)cc1 12538048 BYNVOQSXRRQWPF-UHFFFAOYSA-N 398.919 4.221 0 40 GIAB COc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)c2ccccn2)cc1 27662784 GOXHKPSMFGZJKJ-UHFFFAOYSA-N 376.456 4.319 0 40 GIAB Cc1cc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)c(C)o1 3254492 TXWNSLIDVRJCEF-UHFFFAOYSA-N 391.467 4.325 0 40 GIAB CCOC(=O)c1c(NC(=O)CCc2nc(-c3ccccc3)no2)sc(C)c1C 9061515 WRGHYHGDSHSHLO-UHFFFAOYSA-N 399.472 4.163 0 40 GIAB COc1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)cc1 2231551 SQANGNTUYLHHTD-UHFFFAOYSA-N 396.406 4.373 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)N3CCC[C@H](C(=O)Nc4ccccc4)C3)o2)c1 36392723 RJNZOEHTMMEVHE-MJGOQNOKSA-N 390.487 4.457 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 12601637 JSEVRGIDKBLNNO-IBGZPJMESA-N 388.515 4.349 0 40 GIAB Cn1cc(/C=C/C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cn1 20676285 PJNGGUXIPDLRGC-JXMROGBWSA-N 376.441 4.474 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)n2c2ccccc12 12693124 SGYBASPIHPMQNF-YSVLISHTSA-N 382.533 4.224 0 40 GIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)c2cccc(C)n2)nc1C 12938084 SCOJJDUPHPGXFX-UHFFFAOYSA-N 395.484 4.179 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 13007163 DLKZETFVNQFWDC-QGZVFWFLSA-N 385.460 4.088 0 40 GIAB Cc1sc2nc([C@@H](C)OC(=O)c3cnc(Cl)c(Cl)c3)[nH]c(=O)c2c1C 8395627 QJKUJOFVFXCCOJ-SSDOTTSWSA-N 398.271 4.221 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)CNC(=O)c1ccccc1Cl 6405541 JFWHNAZHVOCZFI-UHFFFAOYSA-N 385.678 4.035 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccnn1Cc1cccc(Cl)c1 14197910 BWBJHDDTBLPCJJ-UHFFFAOYSA-N 376.243 4.256 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCC(c2ccccc2)=N1 6560323 XNDJDHYXMRCCEN-UHFFFAOYSA-N 395.513 4.010 0 40 GIAB CSc1nnc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)s1 4659287 PRKREKKNEGCDMY-UHFFFAOYSA-N 384.697 4.238 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccccc2Cl)N3)C1 6732640 SKAYFXZZGMYMKH-HNNXBMFYSA-N 391.880 4.345 0 40 GIAB O=C1O[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 19358949 AJBUCGHBYQXDPJ-DEOSSOPVSA-N 384.479 4.263 0 40 GIAB CNC(=O)c1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1 16064122 AYBABOHMKWBYHA-UHFFFAOYSA-N 387.233 4.116 0 40 GIAB CC(=O)Nc1ccc([C@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cc1 7884625 MJNSAJUGWRZEOF-QHCPKHFHSA-N 385.467 4.454 0 40 GIAB Cc1cc(C(=O)[C@H](C)Sc2nnnn2C2CCCC2)c(C)n1Cc1ccco1 9454414 HALGKJHRZSKLSQ-HNNXBMFYSA-N 399.520 4.211 0 40 GIAB CC[C@H](NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1)c1ccc(Cl)cc1 72294619 QDFSDHYMJJGLIN-APWZRJJASA-N 393.959 4.375 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC 72333090 SRJFJYRSUULEAI-ROUUACIJSA-N 394.475 4.067 0 40 GIAB CCS[C@@H]1CC[C@H](N(C)CC(=O)Nc2ccc(Br)cc2C)C1 72305261 HSJTYKXMCBXAAS-LSDHHAIUSA-N 385.371 4.302 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1Br 27978365 OFTWZPLUOVXDKI-OAHLLOKOSA-N 392.249 4.282 0 40 GIAB Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccccc2F)nc1 67294308 NJRMYSGXTRDXMJ-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)Nc1cccc(C)c1C 408546537 UCYAMRUDKKLLGO-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB CCOc1cc2c(cc1[C@@H]1C[C@@H]1c1nc(-c3cc(C)ccn3)no1)O[C@@H](C)C2 546993537 AOZOYKLRIFXNFR-QRTARXTBSA-N 377.444 4.433 0 40 GIAB CCCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547286 YJEXMTKQUVWOMG-UHFFFAOYSA-N 394.924 4.085 0 40 GIAB CCc1ccc(OCC(=O)NCCSCc2c(F)cccc2Cl)cc1 218954414 WHHRPJQUMATTFQ-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCCC2)cc1 32426199 IJKGTGZIXMMRRF-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB CC[C@H](NC(=O)[C@@H](CC)Oc1cccc(OC)c1)c1ccc(OC)c(OC)c1 219361365 POFGFFDDLQYOKQ-RBUKOAKNSA-N 387.476 4.137 0 40 GIAB COc1ccc(CN(C)C(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219449679 MMYOMJVNLIKCIY-UHFFFAOYSA-N 388.467 4.247 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219035856 YSJXIVBUAPNWFE-CQSZACIVSA-N 393.468 4.377 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1 36699998 SVFWURFKJYDHRV-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CN(C)c1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(Cl)cc3)n2)cn1 35426224 PKGJWXMSRBZKSM-KRWDZBQOSA-N 383.883 4.188 0 40 GIAB biogenic,in-vitro CCOc1cc(C(=O)OC)cc(Br)c1OCc1cccc(F)c1 216830859 KMAJLWSAWZKARD-UHFFFAOYSA-N 383.213 4.353 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)c1 224687573 JFQOOBXOCQBMAJ-OAHLLOKOSA-N 385.460 4.320 0 40 GIAB O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCc2ccccc2C1 225575952 RRNALLFNVGGYFN-UHFFFAOYSA-N 386.898 4.276 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)COc3cccc(Cl)c3)ccc21 225176099 OBDWXNPSCRHLFW-UHFFFAOYSA-N 376.865 4.315 0 40 GIAB Cc1c(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C 44901348 OWJYIIBNMLHVCX-KRWDZBQOSA-N 393.487 4.014 0 40 GIAB CSc1cccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)c1 49007108 OCFVPXWFPWNZFU-UHFFFAOYSA-N 382.514 4.300 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC2=CCCCC2)c1 224834080 QJURYCKBJQCCHH-PGMHBOJBSA-N 378.472 4.366 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCC 224109137 WHCGVJGRGIQCLM-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223078904 BEVMZRRDVILOBB-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB COCc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)c1 225189254 CROZWUYOHPMSRU-STZFKDTASA-N 390.439 4.144 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OCC(C)C)cc3)CCOCC2)cc1 225583786 WYRMLEQLKSPAGP-UHFFFAOYSA-N 383.488 4.417 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223041206 WFDXQYFVBJEPNU-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB COc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(C)cc3)c2N)cc1OC 225182486 RUQGYIUORVYRSE-UHFFFAOYSA-N 377.366 4.466 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CSCc3ccccc3Cl)ccc21 225021367 CRFIXWXAVBYBPA-UHFFFAOYSA-N 378.906 4.125 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)n1-c1cccnc1 222601574 HFRFIJNDMMCRIB-YSSFQJQWSA-N 375.501 4.165 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)CSCc3ccccc3F)n2)c1 222713366 YKCZCMOTPIRZMU-UHFFFAOYSA-N 385.464 4.076 0 40 GIAB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC 225806185 TZIAFMOLXIDOTE-OAHLLOKOSA-N 377.481 4.328 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225718871 QTHZFGMYGMVBGL-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB COc1ccc(CN2CCC3(CC2)C(=O)N(CC2CC2)[C@@H]3c2ccccc2)cc1 96100275 BRVHEBBFCGDFHL-HSZRJFAPSA-N 390.527 4.271 0 40 GIAB Cc1n[nH]c(-c2ccc(Cl)cc2)c1CC(=O)N1CCO[C@@H](c2ccccc2)C1 95475053 UWMCMASNOIXBDL-HXUWFJFHSA-N 395.890 4.181 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccc(F)c(Cl)c1 98212602 YJKJNTGSNVBADD-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB O=C(c1ocnc1-c1ccccc1)N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 580037646 IRQAHNAGYNVMQP-ZDUSSCGKSA-N 390.365 4.103 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21 96052615 UJYXAZXWZJOSBP-QGZVFWFLSA-N 383.561 4.079 0 40 GIAB CC(C)CC(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(N)=O)CC1 257203921 ASFBCWJWFKQQAL-UHFFFAOYSA-N 384.545 4.098 0 40 GIAB O=C(CCc1nc(O)c2ccccc2n1)N1CCC[C@@H]1C[C@@H]1C[C@H]2CC[C@H]1C2 588876929 NMOXQVBHZPJEHV-XLAORIBOSA-N 379.504 4.085 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cccc(Cl)c1Cl 1670290298 YAWSQKWEBOUBKC-INIZCTEOSA-N 396.295 4.159 0 40 GIAB Oc1cc(C2CCN(Cc3ccccc3Cl)CC2)nc(-c2cccnc2)n1 72392758 JMKPACLLECLSDZ-UHFFFAOYSA-N 380.879 4.277 0 40 GIAB CCOc1ccc(NCN2C(=O)S/C(=C\c3ccc(OC)cc3)C2=O)cc1 5250301 OBCZXEKIIASQTM-PDGQHHTCSA-N 384.457 4.200 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 13408481 CQNXXURIGGLIOE-MVAZZOICSA-N 376.537 4.281 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC[C@@H]3C)ccc2C)cc1 15796703 RJZVCVCVOFTLKQ-KRWDZBQOSA-N 386.517 4.119 0 40 GIAB CCCc1cc(C(=O)N(CC)[C@H]2CCO[C@@H](c3ccc(CN(C)C)cc3)C2)no1 19711619 PHUBBFQIJPTZQU-SIKLNZKXSA-N 399.535 4.071 0 40 GIAB Cc1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)o1 8477269 CZFGYVLATMOSLQ-GZTJUZNOSA-N 398.846 4.313 0 40 GIAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(Cl)c1O 208842302 TXDVKQYSPTWWLK-ZSOIEALJSA-N 377.805 4.413 0 40 GIAB CC(=O)Nc1ccc(CC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 30773884 STZUZBUVYNELFA-UHFFFAOYSA-N 386.495 4.459 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1 4358369 HIXSSSYRONZKCD-UHFFFAOYSA-N 398.513 4.150 0 40 GIAB O=C(CSc1ccc(-c2ccco2)nn1)Nc1cccc(C(F)(F)F)c1 4357760 MZYTXXLGVTZNHJ-UHFFFAOYSA-N 379.363 4.486 0 40 GIAB O=c1cc(-c2ccc(F)cc2)nc(SCc2nc(-c3ccc(F)cc3)no2)[nH]1 12415008 RJVFJTQJRWGHGO-UHFFFAOYSA-N 398.394 4.057 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2ccccc2Cl)on1 40086777 RLVQHFVYTUFQCR-UHFFFAOYSA-N 384.819 4.038 0 40 GIAB O=C(CCS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 40105942 BKNAARWCCHUMIN-UHFFFAOYSA-N 390.263 4.076 0 40 GIAB O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccoc2)C1 40117482 FEECFWRHVJLSCB-RXVVDRJESA-N 398.478 4.319 0 40 GIAB C[C@@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)cc1 1982822 IDTYWCLNQRWDRN-SNVBAGLBSA-N 382.641 4.287 0 40 GIAB CC(C)CNC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2247697 MABYAMPREZOCLE-UHFFFAOYSA-N 393.878 4.195 0 40 GIAB O=c1oc2ccc(Cl)cc2cc1S(=O)(=O)c1ccc(Br)cc1 2686645 NWOBUXRZMBXIFA-UHFFFAOYSA-N 399.649 4.042 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(C(=O)c2ccccc2)cc1 3383775 GDRZQIQFVFLHSR-UHFFFAOYSA-N 388.419 4.486 0 40 GIAB Cc1cc(I)ccc1NC(=O)CSc1ccccc1 3604057 LVLPPGPHILWICM-UHFFFAOYSA-N 383.254 4.330 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1 4816926 FAGGWXOBIZGCLT-RTBURBONSA-N 376.460 4.073 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1 4899155 XAMAGBJBSKQBOE-SGIRGMQISA-N 398.462 4.436 0 40 GIAB COc1cc2[nH]c(=S)nc(NCCc3c[nH]c4ccccc34)c2cc1OC 4919015 IJIDVADVFRBDLW-UHFFFAOYSA-N 380.473 4.445 0 40 GIAB CC1CCN(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 5043766 VWFHIXLNODBBMO-FQEVSTJZSA-N 387.907 4.043 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)s1 5136599 XECPYVWYMDQBAA-UHFFFAOYSA-N 392.546 4.047 0 40 GIAB CCCC/N=c1\sc2cc(C)ccc2n1CC(=O)Nc1ccc(OC)cc1 5694361 QPHRIYKKJDQISJ-DQRAZIAOSA-N 383.517 4.359 0 40 GIAB COc1cc(CC(=O)Nc2nc3ccc(Cl)cc3s2)cc(OC)c1OC 6331776 NGWFJXZBKTVLDK-UHFFFAOYSA-N 392.864 4.157 0 40 GIAB COc1cc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 6393205 MPFFYUUGEHNZKD-UHFFFAOYSA-N 383.366 4.303 0 40 GIAB O=C(CSc1nccn1Cc1ccc(F)cc1)Nc1ccc(F)cc1F 7391627 YKVCJPFUPPWCOL-UHFFFAOYSA-N 377.391 4.080 0 40 GIAB COc1ccc([C@@H](CNC(=S)Nc2cc(C)cc(C)c2)N2CCCC2)cc1 7583789 YVVUUONKQWUEBY-OAQYLSRUSA-N 383.561 4.436 0 40 GIAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)c(C)c1 7616028 UKAKYFQORUXRSC-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 7881989 BQBTYLWKYQBVIO-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB Cc1ccccc1CNC(=O)C1CCC(C(=O)NCc2ccccc2C)CC1 8367269 HHVIUZOLNPQFMG-UHFFFAOYSA-N 378.516 4.042 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccc(C)c3)no2)cc1 9196425 WGNZJHSONUEPBG-UHFFFAOYSA-N 393.443 4.183 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C)ccc1C 10305224 ZFGVEAWHTNIHKH-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10314359 OODJTDLWPMKHJM-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 11116972 ONIOOIFYQOKSMF-UXHICEINSA-N 397.475 4.342 0 40 GIAB Cc1cc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c(C)n1C1CC1 11146805 VPUJEMQSPBYNLG-UHFFFAOYSA-N 377.444 4.215 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 12183354 AYHAEPGWFHROQG-YJBOKZPZSA-N 393.503 4.147 0 40 GIAB Cc1cccc(-c2cc(C[C@]3(C(=O)O)CCCN(C(=O)C4CCCC4)C3)on2)c1 12366478 VQRVUTXZCFQDPA-HSZRJFAPSA-N 396.487 4.076 0 40 GIAB Cc1ccccc1COC(=O)c1nnn(-c2ccc(Br)cc2)c1C 12415555 MZHXWVAAKKUHBC-UHFFFAOYSA-N 386.249 4.004 0 40 GIAB COc1cc(C[C@H]2CC(c3c(C)cc(C)cc3C)=NO2)c(OC)c2c1OCO2 12445049 NZDPJVKACGSTHO-INIZCTEOSA-N 383.444 4.093 0 40 GIAB O=C(Nc1ccc(O)c2ccccc12)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 12749144 FIHSVEHEPVZWEH-OAHLLOKOSA-N 394.858 4.186 0 40 GIAB C[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1 12861870 QHVANZSZZKYUCE-MRXNPFEDSA-N 379.481 4.248 0 40 GIAB Cc1sc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)nc1-c1ccc(Cl)cc1 12939239 RQELNRLDDQIEMC-MRXNPFEDSA-N 398.871 4.492 0 40 GIAB COc1ccc(CNC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1OC 12972428 FBLSWKALUICASH-UHFFFAOYSA-N 391.471 4.184 0 40 GIAB C[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1 12993433 GZZFWIIGLUJQPN-HNNXBMFYSA-N 385.895 4.461 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 13132060 QMSKNKMPIMSMMX-JKSUJKDBSA-N 390.274 4.322 0 40 GIAB COC(=O)c1sccc1NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 14780832 KGAIZYRKJAPKJN-UHFFFAOYSA-N 390.848 4.414 0 40 GIAB COc1ccc([C@@H](CNC(=S)Nc2ccc(F)cc2F)N2CCCC2)cc1 16315647 PHMNSPBKLWJHCY-LJQANCHMSA-N 391.487 4.097 0 40 GIAB COC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1ccccc1Cl 16494911 MMVMKVLTRRAVKA-MRXNPFEDSA-N 376.865 4.115 0 40 GIAB Cc1ccsc1/C=c1\sc2nc(-c3ccc(C(C)(C)C)cc3)nn2c1=O 16732735 HMEQBHWEFGVZKR-WJDWOHSUSA-N 381.526 4.033 0 40 GIAB CNC(=O)[C@@H](C)Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 19296917 WSYJYLMDQDFKDN-GFCCVEGCSA-N 393.434 4.330 0 40 GIAB CC(C)CCOc1ccc(C(=O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 19313980 SLDVDKBZIFTYBO-QHCPKHFHSA-N 381.516 4.410 0 40 GIAB Fc1ccc(-c2nnc(NCc3ccncc3)nc2-c2ccc(F)cc2)cc1 19336515 NWFQLPXNIBSXFC-UHFFFAOYSA-N 375.382 4.491 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19501247 OOCYDKIIEBAKLN-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB COCc1ccc(OC)c(CN2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C)c1 19589276 YILPPHMSBHPALS-CQOQZXRMSA-N 398.522 4.043 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1OC[C@H]1CCCO1 21844109 ZBMFMJWTEVALFA-MRXNPFEDSA-N 379.378 4.193 0 40 GIAB CCS(=O)(=O)c1ccc(NC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1 22285990 GELGREHAQUYRAF-HNNXBMFYSA-N 397.496 4.384 0 40 GIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1nnc(C2CC2)s1 24455993 BNIGYYYLDLEPSI-UHFFFAOYSA-N 389.531 4.217 0 40 GIAB C[C@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc2ccccc12 25806104 GBHSVOLKXXLUFJ-KSFYIVLOSA-N 388.467 4.448 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)COc2ccc(Br)cc2)o1 29885398 MMOWSYOLMMPWKR-LRDDRELGSA-N 378.266 4.203 0 40 GIAB CCN(CC)[C@H]1Oc2cc3c(cc2[C@@H](c2cccc(OC)c2OC)[C@@H]1C)OCO3 31861125 XFZQJONSCZRGGL-RUGFAHKUSA-N 399.487 4.261 0 40 GIAB O=C(Cn1ccc2cc(Cl)ccc21)NC1CCN(Cc2ccccc2)CC1 32093268 OJLBYRXJFHRBPM-UHFFFAOYSA-N 381.907 4.076 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cn(C)c3ccccc23)c2cccs2)CC1 32748017 DYGOHUZMLVRNHO-HXUWFJFHSA-N 381.545 4.443 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)ccc2s1 40082396 GHNWLQGKFVVUAN-HNNXBMFYSA-N 394.452 4.143 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)c(OC)c1 44839211 WTPKPYOUCKOTNT-UHFFFAOYSA-N 387.439 4.177 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2ccccc2n1C(F)F 48312955 ZSBCEBDDDICZNO-NSHDSACASA-N 379.436 4.328 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(O)c3)n2CC(C)C)c1 48513927 QFMLQRANNDHRMB-UHFFFAOYSA-N 396.516 4.346 0 40 GIAB NC(=O)c1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)cc1 52892044 AECYATRMAYJAHH-UHFFFAOYSA-N 396.419 4.010 0 40 GIAB Cc1ccc(CN2C(=O)N[C@H](c3ccc(C(C)C)cc3)C3=C2COC3=O)cc1 57509522 SLHWAQGIRHVFNX-OAQYLSRUSA-N 376.456 4.196 0 40 GIAB O=C(CNc1ccccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1 57861593 WJGMBJBBSVVKOY-UHFFFAOYSA-N 387.483 4.240 0 40 GIAB C[C@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](O)c1ccc(Br)cc1 58161063 WMUBFXYXLWGOHQ-ZUZCIYMTSA-N 383.673 4.346 0 40 GIAB C[C@@H](COC(=O)C(C)(C)CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1 68605400 VBRCDYYVXBJKJI-AWEZNQCLSA-N 375.396 4.374 0 40 GIAB biogenic O=C(N[C@H]1CCC[C@H]1n1ccnc1)c1cc2ccccc2n1Cc1ccccc1 71800107 FGJACCVOCGVDDD-RBBKRZOGSA-N 384.483 4.410 0 40 GIAB Cc1[nH]nc(C(=O)N[C@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)c1C 72285748 WJCZRPDVFXFTQK-OAHLLOKOSA-N 377.448 4.162 0 40 GIAB O=C(c1ccccc1F)N(C[C@H]1CCN(Cc2ccccc2)C1)CC(F)(F)F 72304631 FNXUXNWKVHFTRC-KRWDZBQOSA-N 394.412 4.352 0 40 GIAB Cn1nc2c(c1NC(=O)Cc1csc(-c3ccccc3Cl)n1)CSC2 72406004 OQDUTCOZEXSHSD-UHFFFAOYSA-N 390.921 4.125 0 40 GIAB COc1cc(NC(=O)CCc2ccc3c(c2)CCO3)ccc1-n1nc(C)cc1C 79501198 MPPCFBRSQSRHTM-UHFFFAOYSA-N 391.471 4.004 0 40 GIAB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCC[C@@H](C(F)(F)F)C1 89793825 RLFVSSWRASJLIF-GFCCVEGCSA-N 387.402 4.109 0 40 GIAB O=C1CCCc2cc(C(=O)Nc3ccc4nc(-c5ccco5)[nH]c4c3)ccc2N1 89797914 URECSCSZCBVSGK-UHFFFAOYSA-N 386.411 4.350 0 40 GIAB Cc1ccc(Cc2sc(NC(=O)[C@H]3CCCN3c3nccs3)nc2C)cc1 96998870 GAXQAVCFBVQECV-MRXNPFEDSA-N 398.557 4.415 0 40 GIAB COc1ccc(-c2nnc(SC[C@@H]3CCN(C)C3)n2-c2ccc(C)cc2)cc1 97165089 YAFZTMVKJAAAGW-QGZVFWFLSA-N 394.544 4.295 0 40 GIAB CCCCn1c(=O)c(C(=O)Nc2ccc(OCC)cc2)c(O)c2ccccc21 100502032 OWHLCQGIJIFECV-UHFFFAOYSA-N 380.444 4.158 0 40 GIAB Cc1nnc(COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)o1 101682496 JONJBJXKYXZBRC-KAMYIIQDSA-N 387.395 4.363 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2cccs2)no1 219353487 KMIJTHZKRTUSBM-KRWDZBQOSA-N 393.468 4.425 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1cc(C)cc(C)c1)CC(C)(C)O2 219550301 DOMNMCNNCSZOKD-JXFKEZNVSA-N 383.488 4.498 0 40 GIAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220573479 CMUQLSXZVIYWQF-HXUWFJFHSA-N 394.581 4.077 0 40 GIAB S=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(Oc2ccccc2)nc1 224051939 RIGKNCCBMOLLHQ-UHFFFAOYSA-N 393.468 4.132 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)c(OC)c1 224794208 YZXUWZQSCQSUDF-WOJBJXKFSA-N 395.484 4.177 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225238177 MGXHHOOLAYBCIA-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB CC(C)(C)SCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225352508 SRULEJMTCJTFBT-UHFFFAOYSA-N 379.595 4.131 0 40 GIAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@H](O)CC)n1 257233351 GOXIXEZXBXLDRS-QGZVFWFLSA-N 398.434 4.224 0 40 GIAB Cc1cnc(C(=O)N2CCCCC[C@@H]3N(C)[C@H](c4ccccc4)C[C@@]32C)cn1 257255406 KHIPBUPDLWHOSP-FUDKSRODSA-N 378.520 4.005 0 40 GIAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1-n1cccc1 257287726 PRGLCYYHZDDVIH-UHFFFAOYSA-N 396.512 4.202 0 40 GIAB Cc1cc(-c2ccccc2C(=O)O)nc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 257305791 SRNWEAQKXYECIO-GOSISDBHSA-N 381.476 4.250 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257328196 XEPALMTVWVKWTH-GOSISDBHSA-N 382.851 4.076 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C[C@H]1CCCO1 260922575 QBWXCYYFNXVURZ-NRSPTQNISA-N 396.560 4.150 0 40 GIAB Oc1nc(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)nc2ccccc12 408580138 AKSJKXKLBVDMJV-UHFFFAOYSA-N 392.406 4.315 0 40 GIAB O=C(N[C@@H](c1ccccc1)C(F)F)N1CCN(c2cccc3[nH]ccc23)CC1 529111652 ZNPISSKDQOKICX-IBGZPJMESA-N 384.430 4.006 0 40 GIAB C[C@]12CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)C[C@@H]1C2(F)F 646536219 QAWWQYOSZJGAGE-UWJYYQICSA-N 385.458 4.394 0 40 GIAB Cc1nn(C)c(C)c1[C@@H](NC(=O)N1CCC[C@H]1CC1CCCC1)C(F)(F)F 654027972 RWRPYLBADCTVMJ-DOTOQJQBSA-N 386.462 4.395 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)COc2ccccc2)CN1c1cccc(F)c1 1615159998 WJUSHYQTHFRLQX-QHCPKHFHSA-N 382.479 4.255 0 40 GIAB O=S(=O)(N[C@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ccns1 1660506164 XHJHFICIUDSWMO-GOSISDBHSA-N 390.555 4.151 0 40 GIAB Cc1ocnc1CN1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 2086896700 QJWDWMXZAGMZQK-UHFFFAOYSA-N 385.471 4.368 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(C)cc3)no2)C1 1363447 OMNUZNSAJVMYHH-KRWDZBQOSA-N 377.444 4.073 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)no3)C2)cc1 1364363 IKWFKSPKMBMLPK-HNNXBMFYSA-N 383.473 4.217 0 40 GIAB CCOc1ccccc1NC(=O)N1CCC(n2cnc3cc(F)ccc32)CC1 1380319 NIWOPUHRNTUPNH-UHFFFAOYSA-N 382.439 4.443 0 40 GIAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1455227 HZHQJHODXLPTLC-HNNXBMFYSA-N 398.528 4.096 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3272988 AXKIDEBJRPBKRJ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(CNc1ccc(Cl)cc1F)Nc1ccc(Br)cc1F 3398437 DRGJLBQKMKJQBK-UHFFFAOYSA-N 375.600 4.431 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C)c(C)c3)n2)cc1OC 4433350 YYVPWBYIKDGDAJ-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB COc1ccc(-c2nc3c4cnn(-c5cc(Cl)ccc5C)c4ncn3n2)cc1 5215448 LWDDZCWEVCLAJM-UHFFFAOYSA-N 390.834 4.101 0 40 GIAB CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NC1CC1 5414851 SCHFHUYYXBFSMD-KBPBESRZSA-N 397.441 4.254 0 40 GIAB biogenic,in-vitro COc1ccc(Br)cc1CN(C)C(=O)c1ccc2ccccc2n1 5421558 NPTPWSHDUBFVKJ-UHFFFAOYSA-N 385.261 4.278 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 5671026 AIYNDLNGTUQZFR-LLVKDONJSA-N 393.668 4.094 0 40 GIAB O=C(COC(=O)c1ccccc1Cl)Nc1ccccc1C(=O)c1ccccc1 5691988 KNBPGJWXESWBNV-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)c2ccccc12 5879923 JYRIZFHPFNBZBP-UHFFFAOYSA-N 399.468 4.085 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1O 6957389 RQBHZMQUXJMWLA-UHFFFAOYSA-N 395.411 4.302 0 40 GIAB O=C1CCCC[C@H]1Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 6994566 QSDVWQNHXAAWEE-MRXNPFEDSA-N 376.913 4.125 0 40 GIAB COc1cccc(NC(=O)CN(C)Cc2ncc(-c3ccc(Cl)cc3)o2)c1 7457699 HXWGXEPWNLVZRI-UHFFFAOYSA-N 385.851 4.074 0 40 GIAB CC[C@H](C(=O)OCC(=O)c1cc(C)n(-c2cc(C)on2)c1C)c1ccccc1 7650847 IJAHINUDQDWFNR-SFHVURJKSA-N 380.444 4.310 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccccn2)cc1 7848043 ZEJWBSTXSYFGEV-UHFFFAOYSA-N 385.467 4.488 0 40 GIAB CCc1ccccc1NC(=O)COc1ccc(C(=S)N2CCCCC2)cc1 8088346 UCMYQBPXBQCFRZ-UHFFFAOYSA-N 382.529 4.428 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccccc1 8412857 IPFPYPTXHVOKCL-UHFFFAOYSA-N 396.487 4.102 0 40 GIAB CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8425214 BIZBLYCIIFWKRU-UHFFFAOYSA-N 377.444 4.279 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C)cc3C)ccc21 8840744 UCWWRCWDBQIGJK-UHFFFAOYSA-N 386.517 4.184 0 40 GIAB COc1ccc([C@@H](CNC(=O)COc2cccc(C)c2C)N2CCCCC2)cc1 8916053 SXKVPHKYVYBUEY-JOCHJYFZSA-N 396.531 4.034 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)(C)C 9190071 VURQAAMVHAWPLQ-INIZCTEOSA-N 379.460 4.331 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(oc3ccccc32)c1=O 9752129 LTUZVYRBPMGDQT-UHFFFAOYSA-N 393.468 4.202 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 9758356 ZFDDQVQEDZUEDU-HXUWFJFHSA-N 385.895 4.291 0 40 GIAB CCc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1 9984664 KFFSVTSNARJGJL-MDWZMJQESA-N 377.484 4.392 0 40 GIAB Cc1sc2ncnc(N3CCC(C(=O)N(C)c4ccccc4)CC3)c2c1C 10365977 XVCIPIYGCCJKSX-UHFFFAOYSA-N 380.517 4.188 0 40 GIAB Cc1sc(NC(=O)CCc2ccccc2)nc1-c1ccc2c(c1)NC(=O)CO2 11904314 MFTNCYXZRTVVJF-UHFFFAOYSA-N 393.468 4.021 0 40 GIAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCCC2 11916498 VJITXCYHNZVVNN-UHFFFAOYSA-N 395.484 4.284 0 40 GIAB Cc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1 12415975 RMUHBTYLSAMMNU-UHFFFAOYSA-N 375.350 4.260 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(c2ccccc2Cl)CC1 12804790 NRMGRGCAEFOSBC-UHFFFAOYSA-N 395.890 4.276 0 40 GIAB Brc1ccc(C2=Nc3ccccc3C(c3ccncc3)=NN2)cc1 13556474 KKOZHSMQVKLLFE-UHFFFAOYSA-N 377.245 4.278 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc1 14120156 STGGBTKHSLIKKC-UHFFFAOYSA-N 380.366 4.244 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 15317930 UVWRTSYVJQDFRP-VAWYXSNFSA-N 375.497 4.353 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)c3ccccc3Br)ccc21 15830615 RVOBLFUNHHUEPB-UHFFFAOYSA-N 377.263 4.098 0 40 GIAB O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccccc1Oc1ccccc1 17190937 LYROCLMOWHKERB-UHFFFAOYSA-N 393.468 4.465 0 40 GIAB O=C(COc1cccc2ccc(N3CCCCC3)nc12)N1CCc2ccccc21 17200612 UTSCGLYHLDUKLT-UHFFFAOYSA-N 387.483 4.193 0 40 GIAB O=C1C[C@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc2ccccc12 18181586 FULQXYBOULYRBB-DEOSSOPVSA-N 398.506 4.426 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19500054 TYLWZMAHNFVHPC-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB Cc1nc(C2CCN(Cc3ccccc3)CC2)nc2c1CCC(=O)N2CC(C)C 19703789 VWYNFCJUBQBHHV-UHFFFAOYSA-N 392.547 4.100 0 40 GIAB CCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccc(F)cc1 20175691 GTSYRSTVFZMBNJ-UHFFFAOYSA-N 376.819 4.187 0 40 GIAB Cc1ccc(Cc2c(C)nc(Nc3nc(C)c4cc(C)ccc4n3)[nH]c2=O)cc1 20673287 HGNBXLHYHHIKFH-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](C(=O)c1ccc3ccccc3c1)CC(O)=N2 20745466 LKWUUYJEJQSTTM-KRWDZBQOSA-N 383.411 4.082 0 40 GIAB Cc1cc(C)c2[nH]c(CSc3nnc(-c4cccs4)n3C)cc(=O)c2c1 21098842 KTBLUDZZNZWVOX-UHFFFAOYSA-N 382.514 4.294 0 40 GIAB Cc1nc2sc([C@H](c3cccc(F)c3)N3CCc4ccccc4C3)c(O)n2n1 23157443 SVXKTXSNKCEFJN-SFHVURJKSA-N 394.475 4.092 0 40 GIAB O=C(CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1cccs1 23846344 CGHBAKDXBYVJQZ-UHFFFAOYSA-N 392.524 4.209 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)s1)c1ccco1 25176981 ZLTMSIQOPYYACF-UHFFFAOYSA-N 392.440 4.091 0 40 GIAB CC(C)(C)c1cc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)on1 27574811 WZERHBOQYOHVSE-UHFFFAOYSA-N 399.491 4.084 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 27818613 RYWCKGZMSNWZSN-UHFFFAOYSA-N 397.884 4.001 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Nc2nc3ccccc3n2C)o1 28233641 FTTKXNKJCYFFII-UHFFFAOYSA-N 377.400 4.006 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccco2)c1)c1cccc(Cl)c1 30429430 YLLSDKMFIWORQV-UHFFFAOYSA-N 391.876 4.128 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccco1)Cc1ccco1 30471186 LYGMGWMPUCOUBN-UHFFFAOYSA-N 389.455 4.447 0 40 GIAB O=c1[nH]c(Nc2ccc(Cl)cc2Cl)nc2nccc(-c3ccncc3)c12 30904095 STMWABPCIVWEOG-UHFFFAOYSA-N 384.226 4.431 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1CCc2c(Cl)ncnc2C1 35269848 CLGPSLGXJGUSPP-UHFFFAOYSA-N 391.858 4.437 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc(OC)c1OC 36365506 PXOHXBMHXAENSN-OAHLLOKOSA-N 379.416 4.022 0 40 GIAB NC(=O)c1cc(SCc2nc3ccccc3n2C(F)F)nc2ccccc12 40050567 GIWKCJZARREVJB-UHFFFAOYSA-N 384.411 4.371 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cc(F)c(F)cc1Cl 40159544 DJQDJMUNYSITAD-UHFFFAOYSA-N 384.835 4.051 0 40 GIAB O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(COCc2ccco2)c1 47603520 ATJDZLMMBKKAOB-FQEVSTJZSA-N 378.428 4.122 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)ccc1O 49545591 SXPAENZALFEYTG-AWEZNQCLSA-N 383.835 4.423 0 40 GIAB O=C(Nc1ccc(-c2csc(CCN3CCOC3=O)n2)cc1)c1ccccc1 55049489 OCUDFFAVXRPHJF-UHFFFAOYSA-N 393.468 4.057 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)N1CCC[C@H]1c1ccc(Br)cc1 55860747 RXDBXRBGEOZSTN-HNNXBMFYSA-N 397.313 4.027 0 40 GIAB Nn1c(SCc2cc(Cl)c3c(c2)OCCCO3)nnc1C1CCCCC1 58370983 NTAMDKGFDHHDBF-UHFFFAOYSA-N 394.928 4.147 0 40 GIAB COc1ccc(CC[C@@H](C)NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 60157291 ORBOPBMALIZECR-OAHLLOKOSA-N 395.478 4.388 0 40 GIAB O=C1OCCN1CCCSc1nnc(-c2ccc(F)cc2)c2ccccc12 63560227 BQZNPNICASVFDX-UHFFFAOYSA-N 383.448 4.370 0 40 GIAB CC(=O)NC1(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CCC(C)CC1 63696574 FUCHMISQPUZVIU-UHFFFAOYSA-N 386.492 4.142 0 40 GIAB O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cc(F)c(F)c(F)c1F 64300377 JVKYTOCEBNKNSR-UHFFFAOYSA-N 386.308 4.205 0 40 GIAB O=C(Nc1cccc(Cn2cccn2)c1)[C@@H]1C[C@H]1c1cccc(Br)c1 64389099 GSBQBBBAUHHJMK-RBUKOAKNSA-N 396.288 4.436 0 40 GIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C(=O)c1ccc2c(c1)CCC2 65521037 BZKYTZWUKJHDLQ-HXUWFJFHSA-N 379.456 4.464 0 40 GIAB CC(C)(C)[C@@H](NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc(F)cc1 65605417 CQDISGUCASMQFW-CJNGLKHVSA-N 389.437 4.096 0 40 GIAB COc1ccc(CC(=O)NCC(c2ccccc2)c2ccccc2)c(OC)c1 69550856 WXMIQZBIRYWAOW-UHFFFAOYSA-N 375.468 4.195 0 40 GIAB CN(CCCc1nc(-c2ccccc2)no1)C1CCN(c2ccc(F)cc2)CC1 72305177 FLRMYRDJCFXENC-UHFFFAOYSA-N 394.494 4.409 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@@H](c2nccnc2-c2ccccc2F)C1 72358630 UCSDBFXAIFHLEM-GOSISDBHSA-N 375.447 4.231 0 40 GIAB Cc1nc(C(=O)N2CCC(c3cccc(Oc4cccc(F)c4)n3)CC2)co1 72384510 FXJWBCPZGUAVOF-UHFFFAOYSA-N 381.407 4.329 0 40 GIAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCc2cc(F)ccc2C1 92196024 PLAHSQQXZBOTPO-UHFFFAOYSA-N 395.409 4.420 0 40 GIAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(CN2CCCC2=O)cc1 124935480 YZHXUPCRXGQINM-UHFFFAOYSA-N 398.462 4.292 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222783897 XQNCBGSANZNKNB-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCC1(c2ccccc2)CCOCC1 222990146 DUJFWCROBQXUBM-NRFANRHFSA-N 381.516 4.325 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3CCCCC3)cc2)cc1 223931413 INVIBONDTRDZAZ-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB CCOc1ccc(C(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1Cl 224467708 CHGPGXACLUKTRA-UHFFFAOYSA-N 392.242 4.372 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225010976 PPQDMRKUEHBJDG-DLBZAZTESA-N 386.923 4.215 0 40 GIAB COc1ccc([C@H](C)NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1 225807331 YVLLHQFOQLPNQI-ZDUSSCGKSA-N 385.851 4.209 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NN[C@@H]2C1 228934944 HKFUEVHXFSMLSS-DGCLKSJQSA-N 378.316 4.405 0 40 GIAB CC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 257173792 XBVCHMXYCADYIR-PMACEKPBSA-N 384.545 4.457 0 40 GIAB CC(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)CC2CCCCC2)c2ccccn2)CC1 257205338 AYOYDJFIOIRELM-TXTKFYIRSA-N 385.552 4.152 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)cc1 257264688 LVQHBNGQUAWOTL-IBGZPJMESA-N 394.446 4.482 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)cn1 257292448 QLNCXLHOELQPKK-SFHVURJKSA-N 379.435 4.128 0 40 GIAB O=C(c1ncccc1O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257294737 QVMKHNFYUARPNA-OAHLLOKOSA-N 397.862 4.039 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 260764054 JNWRIHCYUUOHAJ-XRUDKFOUSA-N 380.513 4.132 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(I)cc2F)cc1 408621108 JTCYKWFSHMDFMA-UHFFFAOYSA-N 399.203 4.010 0 40 GIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 408625852 ZJHSOTZNUUTAOA-UHFFFAOYSA-N 398.919 4.398 0 40 GIAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2ccc(Br)cc2)c1 408830420 YIFJDVIDMDGYRE-UHFFFAOYSA-N 392.249 4.068 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C)c(C)c2)C1=O 409014747 YISRAEUMTVTQJH-GYZOOYGHSA-N 398.484 4.082 0 40 GIAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)[C@@H](C)c2cnn(C)c2)c1C 531416973 JEYMYGAJBYJWKN-NSHDSACASA-N 392.290 4.272 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N[C@H]3CC[C@@H](c4ccc(F)cc4)C3)cc21 548417065 OUYVXGNYKURRAP-AEFFLSMTSA-N 379.435 4.135 0 40 GIAB O=C([C@@H]1CCCc2nc[nH]c21)N1CCc2nc(-c3ccccc3Cl)sc2C1 574501778 CISNFKYEVXLARP-CYBMUJFWSA-N 398.919 4.191 0 40 GIAB O=C(NCCCc1ccccc1)NC[C@@H](O)c1ccc(-c2cccs2)s1 585147841 BPFUUDAVLUXIMN-MRXNPFEDSA-N 386.542 4.442 0 40 GIAB O=C(c1ccccc1NCc1c(Cl)oc2ccccc12)N1CCC[C@H]1CO 621989379 GJJHSVLZFSOOBB-AWEZNQCLSA-N 384.863 4.295 0 40 GIAB COc1ccc(-c2[nH]c(-c3ccc(C)o3)nc2-c2oc(C)cc(=O)c2O)cc1 1547139689 XUVFKTNITZQSIQ-UHFFFAOYSA-N 378.384 4.288 0 40 GIAB biogenic COc1cccc2cc(-c3nnc(-c4ccc(Br)cc4)o3)c(=O)oc12 856270 ZIBSJMVGHOYJOY-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB CCc1c(C)sc(NC(=O)c2ccc(OC)cc2OC)c1C(=O)OC(C)C 996366 YCTQDRRQKWYKIA-UHFFFAOYSA-N 391.489 4.454 0 40 GIAB Cc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(Br)ccc32)c(C)c1 1320712 LIFKVVPCIHODCY-UHFFFAOYSA-N 392.256 4.414 0 40 GIAB CCOC(=O)CSc1ncc(OC)c(Oc2cc(Cl)cc(Cl)c2)n1 1388533 NVKZTMGNFRDSQK-UHFFFAOYSA-N 389.260 4.240 0 40 GIAB C[C@H](O)c1nc2ccccc2n1C[C@@H](O)Cn1c2ccccc2c2ccccc21 2090676 IMUBNGSMXHZEDS-IRXDYDNUSA-N 385.467 4.259 0 40 GIAB biogenic CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(Cl)c1OC(C)=O 2308341 TXVWVSCYHFEGNC-MDWZMJQESA-N 391.832 4.070 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2657276 HDTIKMNFRJEYIC-RMKNXTFCSA-N 376.378 4.194 0 40 GIAB Cc1c(CNC(=O)c2sc3cccc(OC(F)F)c3c2Cl)cnn1C 2794751 QTPIFNJQJHCGKS-UHFFFAOYSA-N 385.823 4.128 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1OCC 3239142 WKXBKDVJFBGXQZ-UHFFFAOYSA-N 391.851 4.241 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)CCCc1nc2ccccc2s1 3317748 WLILGXMIKICUSJ-UHFFFAOYSA-N 382.485 4.418 0 40 GIAB C[C@@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1 3367291 PNISHJRPBXEFOW-SECBINFHSA-N 387.650 4.076 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cc3ccccc3o2)cc1 4332272 YMZGKGFRDPKAON-UHFFFAOYSA-N 379.412 4.457 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(ccc3ccccc32)s1 4585725 SLPWQUNRIADSFP-UHFFFAOYSA-N 396.493 4.495 0 40 GIAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(F)c(Cl)c3)c(N)c12 4710697 BSVHALXAKASKCX-UHFFFAOYSA-N 379.844 4.378 0 40 GIAB Cc1ccc(CN2C(=O)COc3cc(NC(=O)c4cccc(C)c4)ccc32)cc1 5000954 DLSADKIJYUQJRP-UHFFFAOYSA-N 386.451 4.481 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(C)cc2)c1=O 5270199 OBKUFCQQVJFPSS-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB Cc1ccc(OCc2nnc(S)n2-c2ccc(Br)cc2)cc1 5448270 MURJKRIXESYAJG-UHFFFAOYSA-N 376.279 4.206 0 40 GIAB O=C(COC(=O)C1CCC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 5507402 GPFMMHYVMHFZPB-UHFFFAOYSA-N 397.496 4.140 0 40 GIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccncc2)cs1 5717936 ZFICJOXHEYNOEN-UHFFFAOYSA-N 387.848 4.233 0 40 GIAB COc1ccccc1-c1nnc(SCCOc2ccccc2Cl)n1C 6072546 ICPNLHLHXQCAOD-UHFFFAOYSA-N 375.881 4.315 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)F)n[nH]2)cc1 6230602 YQBOALKYCMENKE-UHFFFAOYSA-N 390.415 4.149 0 40 GIAB Cc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 6235006 QRHWHLBCRDBKOH-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1cccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3C)c2)c1 6681749 IABJTAVPSNDCJB-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1 6812649 CNGGVDUAFASIHT-UHFFFAOYSA-N 378.457 4.148 0 40 GIAB CN1CCCN(C(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 7003967 DIKUDKMIEJVONR-UHFFFAOYSA-N 387.270 4.423 0 40 GIAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccccc1C(=O)c1ccccc1 7039303 VRQOCTNXASHONA-JOCHJYFZSA-N 387.483 4.032 0 40 GIAB O=C(COC(=O)CCC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 7396186 RNOFLMZHDULZRD-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F 7418758 UCBOPIXAORAHQK-UHFFFAOYSA-N 379.787 4.477 0 40 GIAB C[C@@H](OC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc(F)cc1 7707253 XLEVFWFMAFNDJI-HZPDHXFCSA-N 395.430 4.167 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2ccccc2Cl)N2CCCCC2)cc1 8038506 SHRMCPUYMSPURX-OAQYLSRUSA-N 386.923 4.235 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccccc1SC[C@@H]1CCCO1 9502443 OMTFAKMMVFLDQH-INIZCTEOSA-N 385.485 4.371 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1c1ncnc2ccccc12 11246818 OKSQQPGLPUXHOY-KRWDZBQOSA-N 386.377 4.256 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NCCc1cnn(-c2ccccc2)c1 11556228 OSVXEHGNKQRCPA-UHFFFAOYSA-N 388.496 4.277 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)CC1 11951127 OBYNNEHOHQFCMM-UHFFFAOYSA-N 383.879 4.480 0 40 GIAB O=C1O[C@@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)Cc2ccccc21 12863702 MBTYYXQENIECQQ-TZIWHRDSSA-N 389.476 4.004 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1OCC(F)(F)F 12912550 AVYZLIHJSRHIDQ-QGZVFWFLSA-N 394.393 4.021 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2Cl)ccc1OC 13167929 CRCWKCZTLMZJOR-WEVVVXLNSA-N 375.808 4.097 0 40 GIAB O=C1C[C@H](c2cccs2)Cc2nc3nc(SCc4ccccc4)nn3cc21 13634357 LEKCFUCBGMOJIR-CQSZACIVSA-N 392.509 4.391 0 40 GIAB CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(Br)o3)cc21 13695309 MVRVJQCVOAGVPW-UHFFFAOYSA-N 391.265 4.230 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714129 BRGRKVKNUOXSLK-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCc1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714139 IWKUQYQHRLYAAR-SFHVURJKSA-N 394.924 4.086 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(S(=O)(=O)N[C@H](C)CC)cc1 14085944 JDOXPZHDCWAZBD-OAHLLOKOSA-N 388.533 4.141 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1F)Nc1ccccc1Cc1ccccc1 14198550 JRUNBSIZYVBGLZ-UHFFFAOYSA-N 397.471 4.219 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3ccc(F)cc3)cs2)cc1OC 15080236 XUHFPWNGKNDYJC-UHFFFAOYSA-N 387.432 4.252 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)[C@@H]1CC=CCC1 15764562 HEDJWMJCCYHQDT-CYBMUJFWSA-N 392.427 4.060 0 40 GIAB Cn1ccnc1-c1nc(NCCCc2ccccn2)ncc1-c1ccc(F)cc1 19291665 BBBDZKNPIPLGAX-UHFFFAOYSA-N 388.450 4.123 0 40 GIAB CN1CCc2nc([C@@H]3CCCCN3Cc3cccc(Cl)c3Cl)ncc2C1 19590342 TWDMIXIZQZHZPH-SFHVURJKSA-N 391.346 4.499 0 40 GIAB COc1cccc(CN2CCC(N3CCCC3)CC2)c1OCc1cccc(F)c1 19715482 GIMXQHDUWRABCZ-UHFFFAOYSA-N 398.522 4.474 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(Cl)cc1Cl 19987458 FUHYGHLWELHTNO-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB c1ccc2c(-c3nnc(SC[C@H]4CCCCO4)n3C[C@@H]3CCCO3)c[nH]c2c1 20833733 MCQIHXUCXIIKLH-JKSUJKDBSA-N 398.532 4.267 0 40 GIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(OC(F)F)c1 21345086 UJXGHLHKQMZKGX-UHFFFAOYSA-N 380.734 4.348 0 40 GIAB Clc1ccc(CSc2nc(CN3CCOCC3)nc3ccccc23)s1 22188357 WFNPQSUZJSCKNC-UHFFFAOYSA-N 391.949 4.469 0 40 GIAB CC(=O)N(c1nn(CN2CCC[C@H]2c2cccs2)c(=S)s1)C1CC1 22608465 SAMODCWXJRJGBI-ZDUSSCGKSA-N 380.564 4.045 0 40 GIAB COc1ccc(-c2cs/c(=N\c3c(C)cccc3C)n2N2CCOCC2)cc1 22761835 XMZXNHCKQISYEE-FCQUAONHSA-N 395.528 4.043 0 40 GIAB COc1ccc(CN(C)C(=O)c2cccc(OCc3csc(C)n3)c2)cc1 23603814 QWMQLUBARGOLQG-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccsc1)N(C)C 25329901 WWXAMOBVFAQHOO-IAQYHMDHSA-N 387.332 4.241 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(CN(C(=O)c2cnn(Cc3ccccc3)c2)C2CC2)o1 27276706 GJQVIPNUCQVKRZ-KKSFZXQISA-N 375.472 4.453 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1cc(-c2ccccc2)on1 28240202 YBJMGQSXJPGPKK-UHFFFAOYSA-N 391.471 4.459 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCC[C@@H]3CCCO3)c3cnn(C(C)C)c3n2)cc1 29787404 YNRIYSJNXHJCMJ-SFHVURJKSA-N 392.503 4.287 0 40 GIAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 30753824 XUAAXRKIVSWJBZ-NRFANRHFSA-N 394.496 4.369 0 40 GIAB O=S(=O)(NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32552311 YMPUFNOKXRTKCD-TVXIDFIASA-N 381.522 4.324 0 40 GIAB CCOc1c(Cl)cc(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)cc1OC 32932405 PGLCDEPYLPHFEY-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB O=C(c1ccc(Cl)cc1NCc1nc(-c2ccco2)no1)N1CCCCC1 32932735 UGQNMMVGFRDKKR-UHFFFAOYSA-N 386.839 4.221 0 40 GIAB COc1ccc(Nc2nc(-c3nnn(-c4ccc(C)c(F)c4)c3C)ns2)cc1 33302086 DLMBEHSFEIQEFG-UHFFFAOYSA-N 396.451 4.294 0 40 GIAB O=C1Nc2ccc(Cl)cc2/C1=C\c1cc2ccccc2nc1N1CCOCC1 33454569 RSUPVQJWEYYUJE-LDADJPATSA-N 391.858 4.218 0 40 GIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC/C(C)=C/CC(=O)O)C(=O)OC2 35466166 GZKFTUAJVWYPKK-UQNWOCKMSA-N 388.460 4.460 0 40 GIAB biogenic,in-vitro COc1ccc(/C=C/C(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1OC 36705716 VRZTVAWZROVUKR-AWNIVKPZSA-N 390.443 4.198 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)C12CC3CC(CC(C3)C1)C2 39599874 BFLUWJCJGQYXBE-YADUPISCSA-N 382.456 4.146 0 40 GIAB CCn1c(NC(=O)c2ccc(COCC(F)(F)F)cc2)nc2ccccc21 40024736 HDQDSBXPJFOQQH-UHFFFAOYSA-N 377.366 4.387 0 40 GIAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 40073493 DGGWWKUFUVSWFY-QGZVFWFLSA-N 395.261 4.054 0 40 GIAB CNc1snc(C)c1C(=O)Nc1ccc(F)c(NC(=O)c2ccoc2C)c1 40109018 SFCMTCPHONPZQZ-UHFFFAOYSA-N 388.424 4.038 0 40 GIAB C[C@H](NC(=O)N1CCN(CCSc2ccccc2)CC1)c1ccc(F)cc1 40135603 RGLXBEZQQSYCGE-KRWDZBQOSA-N 387.524 4.006 0 40 GIAB CC(C)Sc1ccc(CC(=O)NCC2CCN(c3ccccn3)CC2)cc1 43976125 UEGJCWXEYNRTSF-UHFFFAOYSA-N 383.561 4.157 0 40 GIAB COc1ccccc1-c1nc([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)no1 44421992 GQDPUIAUAFGNKD-NSHDSACASA-N 387.798 4.058 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)NC[C@H]1COc2ccccc2C1 45129239 JFXASZZNBGILIG-CABCVRRESA-N 381.501 4.250 0 40 GIAB Cc1cc([C@H]2CCCN2C(=O)c2cc3c(F)cc(Br)cc3[nH]2)no1 46355777 BIIAVYPWAMPYDS-MRXNPFEDSA-N 392.228 4.343 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1 48104578 DSLLJODDOZVSKW-FQEVSTJZSA-N 393.491 4.435 0 40 GIAB Brc1csc(-c2noc(CSc3nccn3C3CC3)n2)c1 48365114 CULGABCCBFDEBK-UHFFFAOYSA-N 383.296 4.384 0 40 GIAB O=C(NC1CCN(Cc2c(Cl)ccc3cccnc23)CC1)c1ccc(F)cc1 48367192 LIMSEMBZHLMVDW-UHFFFAOYSA-N 397.881 4.422 0 40 GIAB O=C(CCC(=O)N1CCC[C@H]1CCc1ccccc1)N1CCc2sccc2C1 48374758 OZIDNJCNIDTGBI-FQEVSTJZSA-N 396.556 4.037 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)cc(-c2ccccn2)n1 49007139 PJVSAKAILCIDQU-UHFFFAOYSA-N 388.855 4.370 0 40 GIAB CC(C)[C@@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1 49611685 XNNJYPKDJCZVLR-JOCHJYFZSA-N 399.494 4.312 0 40 GIAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(Cc2ccco2)C4)cc1 54313312 LYLHCWYEUTVJDB-UHFFFAOYSA-N 389.407 4.414 0 40 GIAB biogenic C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1 57406075 GWFBDRKYCCWZQL-CQSZACIVSA-N 378.303 4.143 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(F)cc(Br)c1 62581317 AFSHJFMMUFCSSN-UHFFFAOYSA-N 388.240 4.012 0 40 GIAB COc1cccc([C@@H](CNC(=O)C2(c3ccc(F)cc3)CCCC2)N(C)C)c1 69232848 SQXLJVUNNOQPNF-OAQYLSRUSA-N 384.495 4.065 0 40 GIAB O=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(C2SCCCS2)cc1 69350543 UGSRMOKGUYWUBU-CQSZACIVSA-N 389.546 4.041 0 40 GIAB COCc1ccc2ccccc2c1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 72233836 MOLXBYOKGPLRTQ-PKOBYXMFSA-N 385.460 4.164 0 40 GIAB O=C(Nc1cccc(-c2nnco2)c1)N(CCCO)[C@H]1CCCc2ccccc21 72306172 IMIUMDJGZQNERN-FQEVSTJZSA-N 392.459 4.031 0 40 GIAB CCCC(=O)N1CCC(Cc2ccccc2-c2cccs2)(C(=O)NC)CC1 72345049 SUCBDPGTRWTPRK-UHFFFAOYSA-N 384.545 4.113 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)cc1O 79486843 AWPBCMYPMQNQFY-SFHVURJKSA-N 385.420 4.150 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@@H]3CC(C)(C)OC3=O)o2)cc1 89641075 DPNPUPZYXSMBLI-GOSISDBHSA-N 390.439 4.141 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3Cc2ccccc2)cc1O 95480072 NLUOQGPYCUDYOE-FQEVSTJZSA-N 395.484 4.378 0 40 GIAB CCOc1ccc(/C=C2/N=C(c3ccc(OC(F)F)cc3)OC2=O)cc1OC 96635195 FDOSJJPVWXULOX-XNTDXEJSSA-N 389.354 4.040 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(Cl)c(C(F)(F)F)c1 106036219 ZWIMIEONPRVDHO-UHFFFAOYSA-N 396.756 4.375 0 40 GIAB CN1CC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)c(F)c1 107544197 KOLRKWMEMGXTJV-IAGOWNOFSA-N 385.241 4.447 0 40 GIAB CCC(CC)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 113936264 WPPYEQHPYMOJBZ-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 165719590 KDJQMFVNYRZZOF-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 219024438 VDXBEKQSUKSQJB-DLBZAZTESA-N 379.456 4.199 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 222646937 AMWCYLKVBGYORE-QFIPXVFZSA-N 398.522 4.317 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 222993917 DIMLKXXKCOMDAU-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccccc2)CC1 223716867 WGMHMHOXNNKCNJ-UHFFFAOYSA-N 394.559 4.391 0 40 GIAB CCOc1ccc(CCCNC(=O)c2cc(Cl)ccc2OC)cc1OC 225038565 OTUYTXWXXAGIGJ-UHFFFAOYSA-N 377.868 4.119 0 40 GIAB O=C(Cc1ccccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225445908 BEJMFPKBSORPCJ-UHFFFAOYSA-N 388.486 4.302 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccccc2OC)c1 225550776 CLSMRLAYJNHYJL-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB CCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 408959748 FDCQVIDEXXJWCP-PDGQHHTCSA-N 397.452 4.410 0 40 GIAB CSCC[C@@H](C(=O)Nc1ccc(Cn2nc(C)cc2C)cc1)n1cccc1 575443976 HJTXYIKIAXDZLW-FQEVSTJZSA-N 382.533 4.283 0 40 GIAB COc1ccnc(N(C)C(=O)C2(c3cccc(OC(F)(F)F)c3)CCC2)c1 653887454 OTHVMDLUNCEIGQ-UHFFFAOYSA-N 380.366 4.074 0 40 GIAB COC(=O)/C(=C/c1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1 725385009 XSNDWSHMEFLOGL-QNGOZBTKSA-N 388.423 4.189 0 40 GIAB COc1ccccc1CNC(=O)CC1(N2Cc3ccccc3C2=O)CCCCC1 1548348780 QIYFVKSZTVLGPL-UHFFFAOYSA-N 392.499 4.060 0 40 GIAB CCC(=O)c1ccc(O)c(NC(=O)Cc2csc(COc3ccccc3)n2)c1 1641439166 GXADTNBYOYUCKI-UHFFFAOYSA-N 396.468 4.202 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2ccsc2)cc1 1775966522 JJOCXTWUJSZZDJ-LJQANCHMSA-N 387.501 4.496 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1C 100838484 FEMKVCCWUYLTBN-IFZYUDKTSA-N 391.467 4.448 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C)c(Cl)c1 1379620 VOMVCJIBZDKGRZ-QGZVFWFLSA-N 387.867 4.292 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1 1505256 RWKQPOUKRLLIGO-UHFFFAOYSA-N 378.251 4.105 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 6056810 NNQRZGAILRAALD-LBPRGKRZSA-N 382.243 4.251 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)C2CCN(c3cnccn3)CC2)C(C)C)cc1 32411948 BUOQTVBMOTUUSF-QFIPXVFZSA-N 380.536 4.330 0 40 GIAB Cc1cc(NC(=O)c2cccnc2Cl)c(C)cc1I 6233106 UERYNKHLEAQDHY-UHFFFAOYSA-N 386.620 4.209 0 40 GIAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)c2ccccc21 6630236 HHAAXSMBUWAOAE-RCCKNPSSSA-N 399.494 4.171 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)n2)cc1 32578784 ALBCGLWKILJEFF-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB CCC(C)(C)NC(=O)COc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1 32579001 HCCUFVBNLDUGDS-UHFFFAOYSA-N 395.459 4.096 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 7230263 OHFFMCKSZJUYEO-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCc1ccccc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 2663199 HJDDRQZURNUPFU-UHFFFAOYSA-N 383.451 4.260 0 40 GIAB Cc1ccc(-c2nc(COc3ccccc3C(=O)N3CCOCC3)co2)c(C)c1 32754570 PKYCMEQIZPYKBC-UHFFFAOYSA-N 392.455 4.010 0 40 GIAB O=C(c1ccccn1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 21599534 VUKDFAQXVMCGBD-UHFFFAOYSA-N 382.851 4.370 0 40 GIAB Cc1ccc(-n2c(SCc3nnc(C)o3)nnc2-c2ccccc2F)cc1 8090744 CGNIQAZSSZQQJW-UHFFFAOYSA-N 381.436 4.366 0 40 GIAB C[C@@]1(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)CC1(Cl)Cl 2624687 OHCBDJRTHRMXAS-ZDUSSCGKSA-N 384.231 4.067 0 40 GIAB CCCOc1ccccc1OCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 25835271 QMENNPQZTQVVJJ-UHFFFAOYSA-N 393.487 4.137 0 40 GIAB CC(C)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 59488513 AAYHLDKMCCYFOQ-KRWDZBQOSA-N 399.874 4.242 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2cc(C)on2)cc1 20037007 QAILJEWUMVETAT-UHFFFAOYSA-N 389.411 4.201 0 40 GIAB O=C(Oc1cccc(Oc2ccccc2)c1)[C@H]1CCCN(c2ncccn2)C1 89845843 RWVSGRPHYXTWQB-KRWDZBQOSA-N 375.428 4.091 0 40 GIAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)c(C(=O)OCC)c1C 846827 IDMMHVLXKOFIIR-VAWYXSNFSA-N 387.457 4.062 0 40 GIAB biogenic,in-vitro COc1cccc(-c2nc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cs2)c1OC 104711744 ZVIPIQZGXHOHSJ-ORIJERBGSA-N 386.517 4.382 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 12569171 NPBVFJCNJHMCIX-DFHRPNOPSA-N 393.508 4.342 0 40 GIAB CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1 24765359 QOHXHZCSAJWCIN-UHFFFAOYSA-N 394.446 4.060 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1)N1CC=C(c2ccccc2)CC1 12540596 NTOHTHHXEXTQHX-UHFFFAOYSA-N 389.524 4.339 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccccc2)c1 100426035 XJAKBKKJELOXHL-SFTDATJTSA-N 377.488 4.342 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c1 100265421 FJVRJHBPXFUZIF-QKKBWIMNSA-N 399.516 4.039 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccccc3F)n2)cc1 57486822 RYHRJUPQMWIZQP-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB COc1ccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 3241648 NGARITZGJINCLF-UHFFFAOYSA-N 382.215 4.420 0 40 GIAB CCc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c1 57526852 UVWMORKQRJHHRQ-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB Cc1cc(OCC(=O)c2c(C)n(C)c3ccccc23)c2c(C)cc(=O)oc2c1 2094128 BFMOGTFHGPYBIV-UHFFFAOYSA-N 375.424 4.472 0 40 GIAB biogenic C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCC1CCCCC1 8429802 OEAUSDXSPONVJP-MRXNPFEDSA-N 398.576 4.381 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2CC(=O)N2CCCC[C@H]2C)cc1 27693417 MLKQHMLLAOMUCQ-QGZVFWFLSA-N 377.488 4.037 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 10510199 IYSCJBUIWAHJOV-MOPGFXCFSA-N 390.405 4.284 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)cc1OC 36353691 QHPBKVHRFDKHSR-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3 2336726 AQRKQVFQWXZAHR-NSHDSACASA-N 398.557 4.438 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N(C)Cc1nc2ccccc2s1 21937187 RSMKNFSKBGIQBH-UHFFFAOYSA-N 380.498 4.395 0 40 GIAB COc1ncccc1C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 48260438 OTPMWTONDWAOMN-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48286171 AQUGORADJOOFHG-PKOBYXMFSA-N 389.565 4.023 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)N2CCn3cccc3[C@@H]2c2ccccc2)c1 48310505 BGLAQTYETQHXLR-NRFANRHFSA-N 389.455 4.302 0 40 GIAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(N)=O 3489609 VSVHDHDKFNLBJR-LLVKDONJSA-N 379.407 4.069 0 40 GIAB CC1=C(C(=O)O[C@H](C)C(C)(C)C)[C@@H](c2cccc(Br)c2)NC(=O)N1 4113605 WNLJWEPIEFUHGN-IAQYHMDHSA-N 395.297 4.055 0 40 GIAB Cc1ccc(CN(C)C[C@H](O)CO[C@H](c2ccccc2)c2ccccc2C)o1 6082996 ALFNPRBMXJTCFF-XUZZJYLKSA-N 379.500 4.495 0 40 GIAB c1ccc(C2=NN(c3ccc(CNn4cnnc4)cc3)[C@H](c3ccccc3)C2)cc1 4676519 IJQWQJNQEZEKDY-DEOSSOPVSA-N 394.482 4.378 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 5536992 OKHAEUQYKDKELK-IBGZPJMESA-N 390.439 4.001 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 4723432 HQCMZPSKQKKDKT-KRWDZBQOSA-N 399.376 4.225 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCCCC1 4815598 GHZFMPONRKMBKD-HSZRJFAPSA-N 387.483 4.034 0 40 GIAB FC(F)(F)[C@@H]1CCCN(Cn2nc3c(Cl)cc(Cl)cn3c2=S)C1 16354000 OOMYQVMRJVLALD-MRVPVSSYSA-N 385.242 4.404 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cc(C2CC2)nc2ccccc12 8231324 KNRNPXQCMOLPDR-UHFFFAOYSA-N 393.874 4.443 0 40 GIAB COc1ccc(CNC[C@@H]2COc3ccccc3O2)cc1OCc1ccccc1 8395475 WFOKSBSFGDVNJF-HXUWFJFHSA-N 391.467 4.204 0 40 GIAB CCCNC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 9486560 YQKNFJPIJSOGGC-UHFFFAOYSA-N 385.847 4.327 0 40 GIAB COc1ccc(-c2cnc3n2C[C@@H]2CN(Cc4cccc(F)c4)C[C@H]2C3)cc1 306125554 CTTOWBRNCXUOFD-MOPGFXCFSA-N 377.463 4.002 0 40 GIAB CCN(CC)c1ccc(NC(=S)NC(=O)COc2ccccc2C)c(C)c1 408626344 GPUSNWFFGMKRAE-UHFFFAOYSA-N 385.533 4.042 0 40 GIAB O=C(CN1CCOCC1)N1c2ccccc2Sc2cc3ccccc3cc21 31672258 IJYRCKHDPNXSSJ-UHFFFAOYSA-N 376.481 4.301 0 40 GIAB O=C(NCc1ccc(C(=O)O)c(O)c1)OCC1c2ccccc2-c2ccccc21 1535646132 YELRURBGWLCOTC-UHFFFAOYSA-N 389.407 4.129 0 40 GIAB Cc1noc(C)c1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 72238501 DVQSJBDQNDUOGF-UHFFFAOYSA-N 399.472 4.007 0 40 GIAB CC[C@@H](NC(=O)COc1ccc(Cl)c(C)c1)c1ccc(OC)c(OC)c1 218941619 JWUUMHABZXPREN-QGZVFWFLSA-N 377.868 4.312 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c3ccccc3n(C)c2n1 35291991 CNRGKDGKHBHCIX-AWEZNQCLSA-N 391.500 4.253 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)C12CCCC2 71280028 SEIXVDLTNGNKKD-HXUWFJFHSA-N 377.488 4.373 0 40 GIAB CCOc1cc(C)c2cc(S(=O)(=O)Nc3ccccc3)c(Cl)cc2n1 217430128 YXKBZRLGTFWVNW-UHFFFAOYSA-N 376.865 4.396 0 40 GIAB CC(C)(C)OC(=O)n1cc(I)c2ccnc(Cl)c21 217784119 HLSJKOJUCYIDIT-UHFFFAOYSA-N 378.597 4.078 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1 47156134 VDZIPKYFHPDQCZ-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)c2ccccc2OC)cc1C(C)C 225353187 NWCLQFXCNHQJMV-OAHLLOKOSA-N 377.506 4.175 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)N(C)C)c(-c3ccc(F)cc3)s2)cc1 82087278 BXZDUGQKRKGULG-UHFFFAOYSA-N 376.478 4.175 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(C(F)(F)F)cc1 225786805 QJOSEMKUYOMVNW-LBPRGKRZSA-N 384.423 4.468 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222615915 UIRGTFDBDOPFGH-QGZVFWFLSA-N 398.522 4.219 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 225492792 YROUDXQTOGSBGY-UGKGYDQZSA-N 396.531 4.096 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223027707 QMRGKEXHELYISL-SJORKVTESA-N 386.923 4.215 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225089295 UNCGOYYSKRKBHJ-VQTJNVASSA-N 396.531 4.014 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 223640901 KMBQBEGTONLQMY-GOSISDBHSA-N 396.531 4.427 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1C[C@@H]1CCCO1 223326662 QBWXCYYFNXVURZ-SESVDKBCSA-N 396.560 4.150 0 40 GIAB O=C(CN(C1=NCCS1)c1ccccc1)c1ccc(Br)cc1 98026898 UQKFAXMLXZCWBV-UHFFFAOYSA-N 375.291 4.241 0 40 GIAB CC(=O)N1CCC(NCc2cccc(Br)c2SC(C)(C)C)CC1 585090399 JDIWAZFCNIJNFF-UHFFFAOYSA-N 399.398 4.440 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2cccc(-c3c(C)noc3C)n2)CC1 257256404 KLIWMBAAKGFUNO-UHFFFAOYSA-N 382.489 4.138 0 40 GIAB CC(C)n1nccc1[C@@H]1OCC[C@H]1Nc1ncnc2sc3c(c12)CCCC3 624641373 YBKBNZAZIKPXBQ-RDTXWAMCSA-N 383.521 4.290 0 40 GIAB Cc1cc2c(CCNC(=O)C[C@@H]3CCc4sccc4C3=O)c[nH]c2cc1F 1149575227 QTVFMYUTSXVVLW-ZDUSSCGKSA-N 384.476 4.171 0 40 GIAB C[C@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)[C@H]1COc2ccccc21 1548449240 WXFCLZJVDLEBTJ-FXAWDEMLSA-N 390.483 4.201 0 40 GIAB COc1ccccc1NCCC(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 5658860 XOLJPGFGXGQYGW-FUHIMQAGSA-N 391.508 4.044 0 40 GIAB CCOc1cc(C(=O)Nc2cccc(O)c2)cc(Br)c1OCC 5980206 UEYGWJJNXXKKNR-UHFFFAOYSA-N 380.238 4.204 0 40 GIAB Fc1ccccc1CCNc1ncc(-c2cnccn2)c(-c2cccs2)n1 12184741 JMYMJWXWPHLFNU-UHFFFAOYSA-N 377.448 4.456 0 40 GIAB CC(C)(C)c1cc2nc(C3CCN(C(=O)C4CC4)CC3)cc(C(F)(F)F)n2n1 12219911 ANTUYTMNXFRFFU-UHFFFAOYSA-N 394.441 4.162 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1 14831690 FCTMTUUQSSOWQJ-UHFFFAOYSA-N 399.516 4.195 0 40 GIAB Cc1cccc(C)c1OCC(=O)N1CCC[C@H]1c1nnc(-c2ccsc2)o1 19236054 GFIOTYMKFSBOGM-INIZCTEOSA-N 383.473 4.157 0 40 GIAB C[C@@H]1C[C@H]1C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19462790 DICOWUPBXIEKSO-DMRZNYOFSA-N 394.510 4.066 0 40 GIAB Cc1c(-c2cccs2)n[nH]c1C(=O)Nc1ccc(OCCN2CCCC2)cc1 19555165 SYCCOHHZXJIZNN-UHFFFAOYSA-N 396.516 4.174 0 40 GIAB CC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1)c1c(C)nn(CC)c1C 19660506 WMHIYRGATLCTEH-QGZVFWFLSA-N 399.926 4.455 0 40 GIAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCCN2CC1CC1 19706806 WLZWMJHKHSMTMS-HXUWFJFHSA-N 382.552 4.191 0 40 GIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 226306609 GZRXOTJPQBWZBY-HNNXBMFYSA-N 383.469 4.023 0 40 GIAB Cc1c(Cl)cc(OCC(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1Cl 226322800 DEWFEYKAVJDZNC-AATRIKPKSA-N 380.227 4.417 0 40 GIAB O=C(C[C@H](n1cccn1)C(F)(F)F)N1CCOc2cc(Cl)c(Cl)cc21 622859169 MTWFTJUSGKMDRR-ZDUSSCGKSA-N 394.180 4.109 0 40 GIAB O=C(NC1CCCC1)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 12365651 OEKJYPJFDSYVQD-UHFFFAOYSA-N 390.430 4.018 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)s1 4077995 DKLWEXQVNQXIAW-UHFFFAOYSA-N 392.550 4.260 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1ccc(F)cc1)N(C)C 10329563 GSZAUEOCAQQBCR-HXUWFJFHSA-N 380.463 4.410 0 40 GIAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@@H](c1cccs1)N1CCOCC1 23180968 JYYTXZFHEFCUAB-JXFKEZNVSA-N 386.561 4.237 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)cc2)c2ccccn2c1C(=O)c1cccs1 12342169 YRVVCPOZLHKPQK-UHFFFAOYSA-N 379.416 4.205 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2C)cs1 40128277 MQWMMAKINUOBOW-UHFFFAOYSA-N 389.864 4.440 0 40 GIAB O[C@@H](CSc1cccc(Cl)c1)CN1CCN(c2cccc(Cl)c2)CC1 20385246 PTLBRGFSIHPASR-GOSISDBHSA-N 397.371 4.269 0 40 GIAB CCc1cc2ccc(C)cc2nc1SCC(=O)N1CC(=O)Nc2ccccc21 1340034 MBTFYCXQHZYZSW-UHFFFAOYSA-N 391.496 4.183 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)CCC4CCCC4)C3)n2)cc1 1362563 VKBPDDWNXMZFGV-SFHVURJKSA-N 383.492 4.422 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)c1 1363897 JHEPMGVXBURIHQ-MRXNPFEDSA-N 397.862 4.418 0 40 GIAB CCCCC[C@@H]1C[C@@H](CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 2208376 USYPSOXZEGPBPI-QWHCGFSZSA-N 382.913 4.055 0 40 GIAB COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 2320682 GBQIYZFDPQXIRD-AWEZNQCLSA-N 388.514 4.216 0 40 GIAB CCCc1nc2sc3c(NC[C@H](C)O)nc(SC)nc3c2c2c1CCC2 2401208 WCZXCNKYKCEVLI-JTQLQIEISA-N 388.562 4.195 0 40 GIAB CCc1ccc(OCc2ccc(C(=O)N(C)Cc3ccn(CC)n3)cc2)cc1 2796430 LPYSSRUZGPSSGR-UHFFFAOYSA-N 377.488 4.317 0 40 GIAB CCOCCCN[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 3305669 ZBTIVTPZMLROGN-IBGZPJMESA-N 376.884 4.045 0 40 GIAB Cc1cc(C(=O)COc2nncc3ccccc23)c(C)n1Cc1cccs1 3371799 VYIOJYNBBBDBBK-UHFFFAOYSA-N 377.469 4.420 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)cc1 3517860 IZHWHQSLUJYKCZ-YADHBBJMSA-N 394.515 4.034 0 40 GIAB CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@H](C)C2)cc1 4017168 HMHGFNNDQDOWCS-BOUXLOLZSA-N 386.492 4.225 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1c(Cl)cccc1Cl 4279701 ICIRCPOATLRPBK-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc(Cl)cc1 4315697 HAUIKDSPQRLTAJ-UHFFFAOYSA-N 375.856 4.391 0 40 GIAB CCCn1ccc2c(OCC(=O)Nc3ccc(C)c(Cl)c3)cccc2c1=O 4584189 BHYUFUPVJLYZLJ-UHFFFAOYSA-N 384.863 4.391 0 40 GIAB O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1 4610700 CRHORCYVMLCZQX-UHFFFAOYSA-N 384.391 4.443 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCC2 5015915 ATHQKVFNTYHIAL-QMMMGPOBSA-N 399.299 4.049 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1 5099252 PEFYZTFGTQRIOC-UHFFFAOYSA-N 378.472 4.415 0 40 GIAB CCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3 5561707 USAGLCPGHHWIMG-UHFFFAOYSA-N 398.580 4.126 0 40 GIAB Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 6121340 YGRASENUDSYWPD-UHFFFAOYSA-N 376.437 4.255 0 40 GIAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1ccc(Cl)s1)CCCC2 6325794 WVRIHQPYCURBNB-UHFFFAOYSA-N 397.905 4.340 0 40 GIAB Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c(=O)c12 6648681 JWTBLUOZKIBVLV-AATRIKPKSA-N 381.240 4.468 0 40 GIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1 6778480 MLTGZNSVYFMCMR-KRWDZBQOSA-N 378.394 4.407 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1ccccc1Cl 6945673 ZZDMMYCXFGIKHS-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB O=C(NCCc1cccc(F)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 7123208 HAVRXQRONASHFW-UHFFFAOYSA-N 386.430 4.046 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(Br)c1 7755819 RNMAZZLHWSJMSI-SFHVURJKSA-N 385.261 4.352 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2ccc(Br)cc2)cc1 7871797 WMASFXUKKGXKRV-UHFFFAOYSA-N 394.334 4.350 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 7896201 ATWFOOUGFKUPNE-RXVVDRJESA-N 392.499 4.499 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c(C)c1 7928082 JHQMGMYKVYTNAY-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2c1CCN(CC)C2 7987370 GXRKBHKDMNNALQ-UHFFFAOYSA-N 387.505 4.255 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(Cl)ccn1 8012849 PUQQLYIZNVAZIW-SFHVURJKSA-N 376.847 4.325 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1OC 8050438 CKRHZDFAANHEAC-MAUKXSAKSA-N 384.476 4.020 0 40 GIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1Cl 8154334 MIKOAFPESHVEIZ-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(C)c1 8208139 ZVCCXOGNTNGTRA-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CN1CCc2nc3sc(C(=O)Nc4ccc(C(C)(C)C)cc4)c(N)c3cc2C1 8733735 RABFYPPHPUJEND-UHFFFAOYSA-N 394.544 4.416 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2cccc(C(=O)N(CC)CC)c2)c(OC)c1 8748564 JCBAVCOFLHJKEQ-WEVVVXLNSA-N 396.487 4.228 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cc2ccccc2o1 8784711 RNNFNEJDWWEKFR-LLVKDONJSA-N 399.501 4.287 0 40 GIAB CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C)c1C 8816035 BIJBRUJXEXESPL-FQEVSTJZSA-N 379.460 4.081 0 40 GIAB O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)Cc3ccccc3F)cc21 8961248 RJBSLXIDMLDFTF-UHFFFAOYSA-N 398.415 4.126 0 40 GIAB Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccn2)c1 9233581 CIPHOARBXBHQMQ-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1cccs1 9477405 UJLLFQYEHDFOCD-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB COc1ccc(CCNC(=O)c2sc3nc(C)cc(C)c3c2C)cc1OC 10134408 KJQNVFWPBFCBRB-UHFFFAOYSA-N 384.501 4.211 0 40 GIAB CC(C)/N=c1\ccccn1C(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C 10799150 ZCTPANSYOGQURG-XTCLZLMSSA-N 399.498 4.478 0 40 GIAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@H]1CCCCNC1=O 10989630 UZSCYDFALGJNIX-HNNXBMFYSA-N 394.338 4.093 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)NC[C@@H](c1ccccc1F)N1CCCC1 12200943 UTPIDLSCHXLNCL-IBGZPJMESA-N 382.435 4.153 0 40 GIAB CC(C)C(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 12544615 TXOPHNJUGNCXGX-UHFFFAOYSA-N 390.487 4.063 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)OCCCO3)cnn1-c1ccc(Cl)cc1 12552069 KSMHRVSKLGFSFX-UHFFFAOYSA-N 383.835 4.248 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(-c2cccnc2)nc2ccccc12 12645412 KBBLBKIPGDJZMI-UHFFFAOYSA-N 397.434 4.298 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1F 12742660 VRJATRZGOOUNAM-ZRDIBKRKSA-N 382.479 4.150 0 40 GIAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(F)c1 12757247 JBCIIFVTYSBNCR-UHFFFAOYSA-N 385.464 4.397 0 40 GIAB COc1cc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc(OC)c1OC 12811835 NXRFNNYWQCHXGO-UHFFFAOYSA-N 393.842 4.310 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12873529 AWSUOQYEDIVWKA-MHZGPWMTSA-N 394.515 4.035 0 40 GIAB CC(C)CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C 13017033 FMFASPNMOCCIJN-YOEHRIQHSA-N 397.357 4.144 0 40 GIAB CC(C)Oc1cccc(CCCNS(=O)(=O)Cc2ccc(Cl)cc2)c1 13648126 QPCGZNATFTUYBP-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB O=C(CC1CCCCC1)NCCCn1nc(-c2ccc(Cl)cc2)ccc1=O 13796766 GUMBOJUQWSKPLH-UHFFFAOYSA-N 387.911 4.040 0 40 GIAB O=C(NCc1ccco1)c1ccccc1NC(=O)c1ccccc1OC(F)F 15525559 WKTQICGRWDEQQG-UHFFFAOYSA-N 386.354 4.063 0 40 GIAB C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C[C@@H](C)O1 15906009 ZFWJYFSQAUNUIP-IYBDPMFKSA-N 395.890 4.442 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1coc2cc(C)ccc12 15933639 FNWCGBCJNUDDLI-UHFFFAOYSA-N 378.472 4.469 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N(C)Cc2ccc(Cl)s2)cc1 16339334 OHQMHSGEYXGSMS-QGZVFWFLSA-N 378.925 4.206 0 40 GIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)oc4C)ccn3n2)cc1 17051464 QSMQEUKMCOZHKQ-UHFFFAOYSA-N 396.450 4.483 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18046086 QAVZKQOYKJVIKK-VABKMULXSA-N 398.462 4.355 0 40 GIAB O=C(COc1ccc(Br)cc1)NCCSCc1ccccc1F 18160633 XHHGZCHWIXNNDJ-UHFFFAOYSA-N 398.297 4.017 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)c1 18281970 XCENQYYAYNJLIE-RGMRCXJASA-N 388.939 4.244 0 40 GIAB O=C(C[C@@H]1C=CCC1)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19340486 AOAWFYQWYJJQKE-QGZVFWFLSA-N 390.462 4.224 0 40 GIAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CCN3C)s1 19560134 ZLOOAEATLFGCDU-VAMGGRTRSA-N 383.561 4.243 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1cc(OC)c(Cl)cc1OC 22519026 WEYNMXMXTHOZRD-INIZCTEOSA-N 379.840 4.162 0 40 GIAB CN(C)[C@@H](CNCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1 22865214 BVPJINTYGINITG-QHCPKHFHSA-N 385.596 4.373 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)CC3 25454633 LWTVJBAKEKKIAN-XLIONFOSSA-N 380.488 4.078 0 40 GIAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)oc2ccc(Cl)cc12 27662831 REXGZKRWFBDMHS-UHFFFAOYSA-N 390.911 4.160 0 40 GIAB Cc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)sc2c1 27912249 UKMZSFKUTXWSRB-LBPRGKRZSA-N 385.876 4.250 0 40 GIAB COc1ccccc1OCC(=O)N(Cc1ccccc1Cl)c1ccccn1 28293484 BSVDWBRQJCZJSH-UHFFFAOYSA-N 382.847 4.356 0 40 GIAB O=C(CCCc1nc2ccccc2s1)NCCCN1CCc2ccccc21 29520924 CVDFEXRWVHLOCP-UHFFFAOYSA-N 379.529 4.188 0 40 GIAB C[C@@H](NC(=O)CSc1cc(Cl)ccc1Cl)[C@H](O)c1ccc(O)cc1 32721097 INGFDSZKLLNVEX-QGHHPUGFSA-N 386.300 4.029 0 40 GIAB Cc1cc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)n(-c2ccccc2)n1 32789294 BQPGTHXVBFQZDG-CYBMUJFWSA-N 393.418 4.027 0 40 GIAB O[C@@H](CSc1nc2n(n1)CNc1ccccc1-2)c1ccc(Cl)cc1Cl 32824432 OLWMHRLSMIZSHR-HNNXBMFYSA-N 393.299 4.461 0 40 GIAB CCN(CC)CCOC(=O)[C@@H](Cc1ccc2ccccc2c1)C[C@@H]1CCCO1 33985949 IEBDTIUHMNLDTC-GOTSBHOMSA-N 383.532 4.453 0 40 GIAB in-vitro CC1CCN(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)CC1 38851290 PDNNSLWOBPTWFS-UHFFFAOYSA-N 395.522 4.020 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccnc1N1CCCCC1 40132069 UWNGWZGMOXTRFJ-UHFFFAOYSA-N 387.867 4.139 0 40 GIAB COc1cc(F)ccc1-c1ccc(=O)n(Cc2cccc(OC(F)(F)F)c2)n1 40284637 CLSCZNMGGTVLDS-UHFFFAOYSA-N 394.324 4.005 0 40 GIAB COc1ccc2cc(S(=O)(=O)Oc3cc(C)nc4ccccc34)ccc2c1 41097190 MGSQVLRSUBRHTN-UHFFFAOYSA-N 379.437 4.473 0 40 GIAB COc1cc(OC)cc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1 44918791 ATMUVAFEJXJWHU-IBGZPJMESA-N 396.472 4.017 0 40 GIAB COc1ccc2nc(C)c(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)cc2c1 45386518 QTCBXIVVJVKSND-CYBMUJFWSA-N 380.444 4.060 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)no2)cc1OC 46086987 DLXUYNSSUCCYQJ-UHFFFAOYSA-N 381.413 4.221 0 40 GIAB O=C(Nc1ccccc1NC(=O)N1CCCC1)c1ccc(Br)s1 47515374 UPNZMMIENKDLSF-UHFFFAOYSA-N 394.294 4.391 0 40 GIAB CCCCc1nc2cc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)ccc2[nH]1 48302504 PVLRQMWWPYAJNN-MRXNPFEDSA-N 390.487 4.435 0 40 GIAB CCn1c(CNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)nc2ccccc21 49611722 QOIBVKLSFWFCTA-UHFFFAOYSA-N 387.439 4.449 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1 53541046 RAHUXSUECVKHNO-DYVFJYSZSA-N 396.457 4.041 0 40 GIAB CCc1ccc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2c1 54106001 KIIXFYAEYZTBDC-UHFFFAOYSA-N 382.891 4.331 0 40 GIAB biogenic O=c1cc(CN[C@@H](c2ccccc2)c2cccc(Cl)c2)nc2ccccn12 55870399 ARHFJIMNGIAEQN-QFIPXVFZSA-N 375.859 4.227 0 40 GIAB Cc1ccc2[nH]cc(-c3nc(-c4cccc(Br)c4)no3)c(=O)c2c1 57354775 OFGGHZRFIWISQW-UHFFFAOYSA-N 382.217 4.316 0 40 GIAB O=C(CCc1ccc(Cl)s1)NC1CCN(Cc2ccc(F)cc2)CC1 65515215 UKSLSSYBMSMSBB-UHFFFAOYSA-N 380.916 4.254 0 40 GIAB C[C@@H](Oc1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cn1)c1ccccc1 65610908 WRFDJPLVMNCOEC-QGZVFWFLSA-N 388.471 4.469 0 40 GIAB Cc1cccc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 69055501 KZGGVMFXGWUMCL-STQMWFEESA-N 379.287 4.298 0 40 GIAB C[C@@H](CNC(=O)Nc1ccccc1SC1CCCC1)N1C[C@@H](C)O[C@H](C)C1 71850112 BQLLHBUCJAXUPG-GVDBMIGSSA-N 391.581 4.341 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72350295 HGCSSPHZUPQISG-IBGZPJMESA-N 378.495 4.408 0 40 GIAB O=S(=O)(CCCN[C@H](Cc1ccccc1)c1ccccc1)c1ccccc1 89830195 LWDRUYAQNDHQBQ-HSZRJFAPSA-N 379.525 4.424 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)c3ccc4nnc(C)n4c3)n2)cc1 95948081 DKIFBFASSFULJE-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB COc1ccc(C)cc1-c1csc(NC(=O)c2cccc(C3OCCO3)c2)n1 95976425 DPCUJFKRUXBYFS-UHFFFAOYSA-N 396.468 4.425 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccc(N4CCC(OC)CC4)cc3)oc12 96104467 PNHGSNLKSWGQJH-UHFFFAOYSA-N 380.444 4.309 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@]12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 100823423 FYOQZXZMHZKLLH-WHHKXKHUSA-N 386.879 4.471 0 40 GIAB CC1=C=C=C2C(=C1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1 101363155 CHNBGFCZZUMMCK-MJGOQNOKSA-N 387.405 4.397 0 40 GIAB Cc1ccc(SCCNC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1 225286823 DCBHGDIUNFMAFS-UHFFFAOYSA-N 385.558 4.201 0 40 GIAB C[C@H](COc1ccccc1)NC(=S)Nc1ccc(Br)cc1F 225783173 MWIQHOZJRZKSFG-LLVKDONJSA-N 383.286 4.342 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC[C@@H](c2noc(-c3ccco3)n2)C1 245171783 XUYOHXRVFONJRK-CQSZACIVSA-N 392.390 4.094 0 40 GIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@H](c3ccccn3)N(C)C)CC2)cc1 257219849 DILLVVLYHKUSGS-PQNGQFLHSA-N 379.548 4.158 0 40 GIAB CC(C)n1ncc2c1-c1ccccc1OC21CCN(Cc2nccs2)CC1 306126713 FCYLRZNNCBZLIM-UHFFFAOYSA-N 380.517 4.471 0 40 GIAB COc1ccc(CN2CCC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)cc1 306133010 LYTOOYQYXPSBOW-NRFANRHFSA-N 399.498 4.180 0 40 GIAB COCCn1c(C(C)C)nc2c1C1(CCN(CC3CC3)CC1)Oc1ccccc1-2 306144354 ZDDCOBHOYNNESQ-UHFFFAOYSA-N 395.547 4.413 0 40 GIAB COc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408572269 HVVSDSPEDCMBFW-WYMLVPIESA-N 378.453 4.482 0 40 GIAB CC(C)C1=NN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 409061695 ZZDHHPXVBSONPX-IBGZPJMESA-N 376.378 4.462 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)cc1C 409107259 RLAKLVNXTUCRQW-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB CC(C)c1ccc(CN2CCc3oc(C(=O)N4CCC[C@H](C)C4)nc3C2)cc1 585111805 HFTYASDWFIYOOL-KRWDZBQOSA-N 381.520 4.228 0 40 GIAB c1ccc(CN2CCOc3ccccc3CCCCC3(CCNCC3)C2)nc1 643568966 WSFSRWBVYBRZCT-UHFFFAOYSA-N 379.548 4.059 0 40 GIAB O=C(c1cn(-c2ccc(Cl)c(Cl)c2)cn1)N1CCC2(CC1)CC2(F)F 650607931 JEGADYQOGWJCRQ-UHFFFAOYSA-N 386.229 4.441 0 40 GIAB O=C(NCc1cccc(-c2ccccn2)c1)N1CCC([C@@H]2CCCCO2)CC1 664500852 INMGUUHJUMFJPY-QFIPXVFZSA-N 379.504 4.239 0 40 GIAB O=C(c1ccc(-c2ccc(F)cc2)cc1)N1[C@H]2CC[C@H]1CC(n1cncn1)C2 826596029 IKJBQDMWYISMGL-PMACEKPBSA-N 376.435 4.093 0 40 GIAB O[C@H]1C[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242706 KAJZXYCGOANYAE-MQFRRQCYSA-N 391.490 4.133 0 40 GIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)cc1 710134 NIUWDHSGBWOJQS-JOCHJYFZSA-N 392.480 4.235 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)c1 869888 MJRQZSFEOKJZGJ-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 883272 OZPZGCIMIIFHDB-UHFFFAOYSA-N 379.529 4.042 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C 932990 MYDPTCQSMRREEY-UHFFFAOYSA-N 396.468 4.069 0 40 GIAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1cccc(F)c1 1329705 NCGFOJQAANFYGY-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CNc1ccccc1Cl 1514222 ASLRWTOJYKHNPD-LZYBPNLTSA-N 388.832 4.175 0 40 GIAB COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)C=C4)OCO2 2390749 WITLAWYGGVAFLU-UHFFFAOYSA-N 378.380 4.382 0 40 GIAB biogenic,in-vitro COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2411294 LYMMTOHIPVYNAI-RBUKOAKNSA-N 391.475 4.028 0 40 GIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 3440976 XFTPLVLDOVTCAI-UHFFFAOYSA-N 379.287 4.413 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 4090957 DNDFPRJKNRWRRU-VGOFMYFVSA-N 388.492 4.473 0 40 GIAB CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1 4161269 BJVSPPLJHWTYJL-UHFFFAOYSA-N 399.545 4.031 0 40 GIAB C[C@]1(CCc2ccccc2)NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 4288712 FTHOIHLYXZIPNK-LJQANCHMSA-N 377.271 4.437 0 40 GIAB Cc1ccc2sc(N(CCN(C)C)C(=O)c3c(F)cccc3F)nc2c1C 4359383 LHMZDGPKLWPFPS-UHFFFAOYSA-N 389.471 4.400 0 40 GIAB CCc1nc(NCCNC(=O)c2cccs2)c2c3c(sc2n1)CCCC3 4848591 YEFOIVZEQCDIDN-UHFFFAOYSA-N 386.546 4.036 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2OC)c1C 4895063 OYZHVXGZTQMFET-UHFFFAOYSA-N 384.505 4.079 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)O 5191969 BYVMCUXQCMJSRL-TZIWHRDSSA-N 392.455 4.123 0 40 GIAB COc1cc2ccccc2cc1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2 5195055 AXYWIZBBLPGEBO-UHFFFAOYSA-N 394.540 4.422 0 40 GIAB COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)N3CCN=C3S4)c(C)c2c1 5345211 KHQNZEVBXSBBJH-UHFFFAOYSA-N 378.457 4.019 0 40 GIAB O=C(NCc1ccccc1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 5947010 HWMAKJGPYTVKQD-ZBFHGGJFSA-N 390.365 4.066 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1C 6235044 CTGLYOKEQJBPJB-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc(N2C(=O)C[C@@]2(C(=O)Nc2ccccc2F)c2cccs2)cc1 6719631 VWZLWNZVQLJBOJ-NRFANRHFSA-N 396.443 4.167 0 40 GIAB CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F 6784846 OBBDEXOXLOPNTL-UHFFFAOYSA-N 389.452 4.211 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3cc(Cl)cnc3[nH]2)c1C 7319083 INSUXLKYKXVBSI-JTQLQIEISA-N 376.869 4.122 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)NC[C@@H](c1ccccc1)N1CCCC1 7686670 GMONZUXIAPBIPZ-IBGZPJMESA-N 377.315 4.489 0 40 GIAB C[C@]1(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)CC1(Cl)Cl 7784157 IZDBGFWRZPNUSX-GOSISDBHSA-N 378.255 4.419 0 40 GIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCC[C@H]3C(N)=O)c2c1C 7984506 VAFGVUVDMOMAMM-HNNXBMFYSA-N 398.557 4.055 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 8335885 JSUVJCPSWDNIKV-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CSCc2ccccc2Cl)c1 8355930 VREJCAMNJWUHCR-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB C[C@@H](c1ccccc1)N(C)S(=O)(=O)c1ccc(Br)cc1Cl 8520493 HVGYHURUPZEXBW-NSHDSACASA-N 388.714 4.484 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NCc2ccco2)cc1 8844605 MAPSNZNBKVWKEA-UHFFFAOYSA-N 384.413 4.281 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)NCc2coc(-c3cccs3)n2)cc1 9388887 MLDFMVBYVWHJFZ-UHFFFAOYSA-N 398.532 4.244 0 40 GIAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)s2)cc1 10139372 YBPYROAGOZZLNM-YRNVUSSQSA-N 398.937 4.082 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1OC 10311843 XTGJAFFXAMNVBM-UHFFFAOYSA-N 392.440 4.207 0 40 GIAB Cc1ccc(NC(=O)c2ccc(OCc3cn4cc(C)ccc4n3)cc2)c(O)c1 10372412 XXOCBBOKZKSZDY-UHFFFAOYSA-N 387.439 4.488 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 12111304 VLYJQEBIGSIVRP-UHFFFAOYSA-N 395.459 4.450 0 40 GIAB COc1ccccc1-c1cc(C(F)(F)F)c2c(C3CC3)nn(CC(=O)O)c2n1 12395268 VYFSGDUECAWLFX-UHFFFAOYSA-N 391.349 4.088 0 40 GIAB Cn1c(CN[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc21 12559713 GUBQFIOARYBCHA-QFIPXVFZSA-N 388.446 4.182 0 40 GIAB COc1ccc(C)cc1NC(=O)CCC(=O)c1ccc(Br)cc1 12749637 BQEHLBJNPXMEDT-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB NC(=O)c1ccc(OCC(=O)Nc2ccccc2SCc2ccccc2)cc1 12794378 OUNCKMQFKLEAMS-UHFFFAOYSA-N 392.480 4.095 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCc1ccc(C(F)(F)F)cc1 13009675 MNMJFFBLETZSGZ-UHFFFAOYSA-N 387.405 4.480 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2cc(Cl)ccc2F)N2CCCC2)c1 13010394 OJUQIJKSZWVLDP-LJQANCHMSA-N 376.859 4.055 0 40 GIAB CCN(CC(=O)Nc1cccc(Cl)c1)CC(=O)Nc1cc(Cl)ccc1C 13039148 QGTYSCHQOFUFBJ-UHFFFAOYSA-N 394.302 4.201 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccccc2Cl)c1C 13058049 ZUXDYUJISLWRJO-CQSZACIVSA-N 376.884 4.165 0 40 GIAB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713342 MKLAWLVVANBWFF-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC(C)[C@@H](C(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 14199893 UVLSDIYDDXLCOG-RTBURBONSA-N 397.968 4.038 0 40 GIAB CCCCc1nn2c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)cnc2s1 14291569 XLFXKRBRQQSRGW-UHFFFAOYSA-N 384.505 4.043 0 40 GIAB COc1ccc(S(=O)(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 15362184 BDFURBCDGBKCLQ-SFHVURJKSA-N 391.539 4.155 0 40 GIAB CC(C)c1ccc(NC2=NN=C(c3ccc4c(c3)NC(=O)CO4)CS2)cc1 15405820 MXWUOQZTCSOLIG-UHFFFAOYSA-N 380.473 4.060 0 40 GIAB CC(C)[C@@H](NCC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCCCO2 16695681 MMXWKIPQTVDXLF-HSZRJFAPSA-N 386.536 4.141 0 40 GIAB CCOc1cccc2sc(NC(=O)c3cccc(CN4CCCC4=O)c3)nc12 19717230 LWIWEWAIHMRVGB-UHFFFAOYSA-N 395.484 4.070 0 40 GIAB COc1ccc(C(=O)N2CN(Cc3cccnc3)Cc3c2sc(C)c3C)cc1 20218821 IJPUDKDMFPMTDP-UHFFFAOYSA-N 393.512 4.389 0 40 GIAB O=C(COc1ccccc1F)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610927 VHMAQTPKLYTBED-UHFFFAOYSA-N 396.809 4.231 0 40 GIAB CSc1cccc(NC(=O)[C@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)c1 20732779 MXYJEUUKXQXWFU-QGZVFWFLSA-N 378.457 4.444 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCc2nc(-c3cccs3)no2)cc1 21523115 WFLUCLZYGPBPKS-UHFFFAOYSA-N 399.501 4.378 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@H]2CC(=O)Nc3ccccc32)cc1 21896682 BECZDDHKKCIYIE-QFIPXVFZSA-N 399.494 4.299 0 40 GIAB CCOc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccccc1 22075347 PTNYZHKFVXISIL-QFIPXVFZSA-N 377.484 4.488 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccccc2NC(=O)c2ccco2)cc1F 24078577 OLCPIWFXCDCEPC-ZDUSSCGKSA-N 382.391 4.171 0 40 GIAB O=c1c2cc(Br)ccc2ncn1Cc1ccc(OC(F)(F)F)cc1 24371828 ZDRNIKGMOXQWRJ-UHFFFAOYSA-N 399.166 4.106 0 40 GIAB Cc1ccccc1/N=c1\scc(-c2ccccc2)n1CCN1CCOCC1 27299567 UWZZRKMWGDFSEK-FCQUAONHSA-N 379.529 4.090 0 40 GIAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1ccc(Cl)cc1 27300726 ZLQDSVGRRTUDEF-IZZDOVSWSA-N 398.875 4.132 0 40 GIAB Cc1cc2oc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)cc(=O)c2cc1C 27989547 YQFHYJXQXRPOPF-MRXNPFEDSA-N 397.496 4.293 0 40 GIAB COc1cccc2sc(NC(=O)c3sc(-c4ccccn4)nc3C)nc12 28835695 JKGMIWMCJGCGTM-UHFFFAOYSA-N 382.470 4.384 0 40 GIAB O=C(CCCc1nc(-c2ccccc2)no1)OCc1cn2cc(Cl)ccc2n1 32036119 HXVQJNBGIRKVSW-UHFFFAOYSA-N 396.834 4.104 0 40 GIAB O=C(O)c1sc2c(c1-c1ccccc1)N=C(O)C[C@]21C(=O)Nc2ccccc21 32072668 ZBZPDQPAXPQNHB-OAQYLSRUSA-N 390.420 4.343 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624165 FIONVVSODIFNED-CYBMUJFWSA-N 394.500 4.332 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@H](C)c3ccccc3)cs2)cc1 32801495 FBMIIBIIZUKJJG-CHAGWJKLSA-N 398.553 4.245 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)NC1CCC(C)CC1 32902160 BTMPLYMLZZBWFG-UHFFFAOYSA-N 387.505 4.035 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)sc3Cl)o2)cc1 36629984 GYFHAXZDNNDDMK-UHFFFAOYSA-N 398.227 4.144 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)C3CCN(C(=O)N(C)C)CC3)cc2)c1 40129433 MBKKYIQTRURECF-UHFFFAOYSA-N 381.476 4.119 0 40 GIAB O=C(NCCC1CCCCC1)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40133579 WMCOLGKODPNVCA-UHFFFAOYSA-N 385.529 4.361 0 40 GIAB CCCCCCn1ccc2nc3nc(C)nn3c(-c3ccc(F)cc3)c2c1=O 40398541 NAKHTNUYHNSIHA-UHFFFAOYSA-N 379.439 4.134 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 44875440 IWANPJYRWNCAEY-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 44911873 AGPBRFIWSYWYHG-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nncn2[C@@H](C)c2ccccc2)cc1F 48355507 OCMRFXRPPGJHIM-GJZGRUSLSA-N 384.480 4.454 0 40 GIAB CC(C)N(C[C@H]1CCCN(C(=O)Nc2nccs2)C1)C(=O)OC(C)(C)C 52797673 RWFQJVLDQFDCRF-AWEZNQCLSA-N 382.530 4.033 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N(C)c3cccc(C)c3)n2)cc1 57486812 JCFOSNJOXSWOHE-UHFFFAOYSA-N 386.455 4.485 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)c(-c2cccc(F)c2)n1 57508157 PBTXIWGOSKWQAP-UHFFFAOYSA-N 393.462 4.374 0 40 GIAB O[C@@H](CN1CCCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F 60468461 GVEHOPFGXGFTAI-SFHVURJKSA-N 384.467 4.008 0 40 GIAB CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C(CC[C@@H](C)CC(=O)O)=C(C)[C@H]1O 67913890 XFCLFWWTDWKJAH-QPDGTBALSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro O[C@@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccccc2Cl)CC1 72340654 TWZKNDWDSKDLQC-QHCPKHFHSA-N 393.918 4.139 0 40 GIAB CC(C)(O)C(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72358174 TXIJRVYMHHIKJV-GOSISDBHSA-N 392.421 4.126 0 40 GIAB CCc1nc2cccnc2n1C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 72366002 QIFJMSOFFFRXFS-UHFFFAOYSA-N 391.450 4.091 0 40 GIAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCCC2)C1 72395923 MBTJIJWPYXJPOI-XMMPIXPASA-N 395.547 4.435 0 40 GIAB COc1ccc2c(ccn2CCNC(=O)Cc2csc(-c3ccccc3)n2)c1 72402445 FBQOHOFRSNGTFY-UHFFFAOYSA-N 391.496 4.132 0 40 GIAB O=C(Cc1cccs1)N[C@H]1CCC[C@H](OC(=O)Nc2ccc(F)cc2)C1 77200324 YICPPLPZFCSMJM-HOTGVXAUSA-N 376.453 4.106 0 40 GIAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C 85412414 IFUMZVPTXBYGHQ-QGZVFWFLSA-N 375.494 4.439 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 95349423 GPJGWSJOGNLUKG-HZPDHXFCSA-N 375.394 4.443 0 40 GIAB Cc1sc(NC(=O)c2cnn(-c3ccncc3)c2C)nc1-c1ccc(F)cc1 95976741 MMMJBNHVQGDUNM-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3C2CCCCC2)CCO1 96223398 PLCXRNVPOAPKRP-XJKSGUPXSA-N 379.526 4.026 0 40 GIAB Clc1cccc(-c2cnc3n2C[C@H](CNCc2c[nH]c4ccccc24)OC3)c1 96269348 SUZTUCCVPHDGSJ-SFHVURJKSA-N 392.890 4.373 0 40 GIAB biogenic,in-vitro Cc1sc2ccccc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 96305883 XUHMPOPBJRYMJR-UHFFFAOYSA-N 380.513 4.256 0 40 GIAB COC(=O)[C@@H](NCc1nc(C)c(-c2ccc(Cl)cc2)o1)c1cccc(O)c1 97376379 JIEYDZMQHIKBHN-SFHVURJKSA-N 386.835 4.013 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC[C@H](C)C[C@@H]3C2=O)c1 100580475 PIOFVHMFVWYPOQ-JVPBZIDWSA-N 376.456 4.173 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 102669087 QVAUKCUMVMASPE-DJJJIMSYSA-N 378.457 4.413 0 40 GIAB O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2)c1cccnc1 109086682 SUDLDNBCVNIDCA-UHFFFAOYSA-N 383.517 4.337 0 40 GIAB Cc1cc(OCC(=O)NCc2cccc(OC(C)C)c2)ccc1Br 218824636 KMCMZPMNBDLVRD-UHFFFAOYSA-N 392.293 4.240 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219296932 CGJWVDFEAYPOIE-MRXNPFEDSA-N 379.460 4.033 0 40 GIAB CCCOc1ccccc1CCCNC(=O)[C@H](CC)Oc1cccc(OC)c1 219357502 CIQUUKGSCUWYMJ-NRFANRHFSA-N 385.504 4.390 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1 223748312 VMXLOZHXJITYKR-WOJBJXKFSA-N 378.501 4.212 0 40 GIAB S=C(NCc1ccccc1Cl)Nc1ccc(Sc2ncccn2)nc1 223936005 WNLRPDKMDXLZKS-UHFFFAOYSA-N 387.921 4.163 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)ccc1N1CCCC1=O 224000116 GXRFFKLAVOCOFS-QGZVFWFLSA-N 392.499 4.407 0 40 GIAB Cc1cc(NC(=S)N[C@H](C)CCc2ccccc2)ccc1N1CCCC1=O 225515941 RSWLFWZYRCOEIK-QGZVFWFLSA-N 381.545 4.430 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225667415 OWAJRUPLBGOSFC-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB C[C@@H](NC(=O)CCCCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 225674256 MRLNRUXQOYGTBZ-FVJWFDNUSA-N 388.596 4.429 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 225722515 NYINQHFCCNPZMW-INIZCTEOSA-N 382.938 4.181 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1ccco1)C1(c2cccs2)CCCC1 244955867 GCTXQBVHSBRDRL-HXUWFJFHSA-N 387.526 4.267 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 408585070 BVBPDHHDJXXFEW-UHFFFAOYSA-N 391.489 4.151 0 40 GIAB CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 408618171 CLXRRYCLBHXTAO-UHFFFAOYSA-N 375.881 4.061 0 40 GIAB Cc1nc(NC(=O)N(C)[C@H]2CCO[C@@H]2c2cccnc2)ccc1-c1ccccc1 516484329 MJAFNHJHJYJKHT-RBBKRZOGSA-N 388.471 4.446 0 40 GIAB COc1cc(OC)cc([C@H](C(=O)O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)c1 564738918 UPWOGHUXGDVMLX-WOIUINJBSA-N 379.456 4.150 0 40 GIAB CN(C(=O)C[C@H](n1cccn1)C(F)(F)F)c1nc2c(Cl)cccc2s1 585114320 LSSFOWXTOMRSPQ-NSHDSACASA-N 388.802 4.303 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)cc1)c1ccc(OC(F)(F)F)cc1 585147947 JWLFQZHXSSQDMZ-KRWDZBQOSA-N 391.345 4.309 0 40 GIAB CC(C)C[C@H]1CCN(C(=O)c2cccc(C(=O)N3CC[C@H](CC(C)C)C3)c2N)C1 611733850 PXNFYAQZKDNTLI-RTBURBONSA-N 399.579 4.285 0 40 GIAB Cc1ccc(Br)cc1C(=O)Nc1nnn(-c2ccc(F)cc2)c1C 1623481737 LQZAWUJJFPFBPH-UHFFFAOYSA-N 389.228 4.038 0 40 GIAB Cc1cc(S(=O)(=O)NCc2ccccc2OCC(F)(F)F)ccc1Cl 1653717870 WRRLBABOVGUPKH-UHFFFAOYSA-N 393.814 4.068 0 40 GIAB Cc1nc(N2CC(n3c(C(C)C)nc4ccccc43)C2)cc(C(F)(F)F)n1 1888890058 DLJOZTFDWVCDGO-UHFFFAOYSA-N 375.398 4.338 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-n2cccn2)cc1)c1ccc(-c2ccsc2)cc1 1889096057 RESFZDYJAUVTIK-OAQYLSRUSA-N 389.480 4.064 0 40 GIAB CCOC(=O)[C@H](CC)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 669239 JTDKNLSZSYBZHG-FQEVSTJZSA-N 380.440 4.413 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)n1 956417 WVZIUCIDWDJVJE-GQCTYLIASA-N 385.272 4.207 0 40 GIAB COc1ccc(S(=O)(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)cc1 1392386 RCNNXXRUYIDGGD-HXUWFJFHSA-N 381.453 4.024 0 40 GIAB Cc1[nH]c2c(Cl)cccc2c1CCNC(=S)NCc1cccc(F)c1 1410390 DLARPUSPCUJYHN-UHFFFAOYSA-N 375.900 4.476 0 40 GIAB O=c1c2c(nc3n1CCS3)c1cc(F)ccc1n2Cc1cccc(Cl)c1 1428172 NNEFAAHYKBOZNV-UHFFFAOYSA-N 385.851 4.298 0 40 GIAB CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2C[C@]1(C)CC 2221553 WPLLFNQBHRIAOD-DEOSSOPVSA-N 377.484 4.292 0 40 GIAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 3313914 RECZWOJDUJIMCJ-UHFFFAOYSA-N 391.613 4.164 0 40 GIAB Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1Cc1ccccc1Cl 3355028 DLFSLCBAAKXOCJ-UHFFFAOYSA-N 396.874 4.167 0 40 GIAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1cccc(Cl)c1Cl 3386339 YBHSIMBJLDMUEW-LURJTMIESA-N 399.225 4.260 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)c1 3458452 BXOREVKWGFJZKB-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)CC)c3ccccc32)cc1 3655988 PZPIKWGEXKXNGY-UHFFFAOYSA-N 378.428 4.049 0 40 GIAB COc1cccc(OCC(=O)Oc2ccc(C(=O)c3ccc(C)cc3)cc2)c1 4071629 NRTWANFPLBUSSC-UHFFFAOYSA-N 376.408 4.219 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 4132946 XDQHZAVSQUFRDJ-UHFFFAOYSA-N 397.544 4.415 0 40 GIAB COc1ccc(-n2nnc3c(SCc4ccc(Cl)cc4)ncnc32)cc1 4166774 JAEBIHKBVUNPPR-UHFFFAOYSA-N 383.864 4.165 0 40 GIAB COc1ccccc1C(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2 4176006 MXEYBVHFDKELPC-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)s3)c3ccccc32)cc1 4555167 HSMLQRAJZWUVKK-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C(F)(F)F)c1)=N[C@H]2c1ccccc1 4747351 ZIINRXQFRBEUQL-QGZVFWFLSA-N 399.376 4.011 0 40 GIAB Cc1ccc(C(=O)NCCNc2nc(C)nc3sc4c(c23)CCCC4)cc1 4848559 QREYTVZTMFKEEA-UHFFFAOYSA-N 380.517 4.029 0 40 GIAB Oc1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c1 5302729 RJOBLIXIUKQNPA-UHFFFAOYSA-N 397.225 4.143 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 6668468 ONTZBDOTXRVPOU-UHFFFAOYSA-N 393.395 4.477 0 40 GIAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(F)cc4F)n3)ccc2N1 7036850 LRCADLRHDWHDIL-UHFFFAOYSA-N 385.395 4.225 0 40 GIAB CCOc1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1OC 7113573 DOIBCAFGDYECLO-KRWDZBQOSA-N 380.366 4.223 0 40 GIAB O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)CCC2 7502017 AZTGOCUOSKTQBP-UHFFFAOYSA-N 395.509 4.352 0 40 GIAB O=C(O[C@H]1CCOC1=O)c1ccccc1OCc1ccc(Cl)cc1Cl 7792397 HIMRKPWCMBHPLO-INIZCTEOSA-N 381.211 4.045 0 40 GIAB Cc1cccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1C 7928822 HYCIGRZARJLKHN-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1 7984228 JNCOLCWGDJAZIG-QGZVFWFLSA-N 393.508 4.389 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnnn2C2CC2)c2ccccc21 8027127 BYONXOSSRSHKGW-UHFFFAOYSA-N 389.484 4.142 0 40 GIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)O[C@H](C)CC)C3=O)c[nH]c12 8088004 UMNWYSGXEBDLNC-DZZSIBQASA-N 386.473 4.108 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N2CCc3ccccc32)s1 8161186 DLHCIMKUDSHNRP-UHFFFAOYSA-N 382.514 4.272 0 40 GIAB COc1ccc(/C=C2/SC(=O)NC2=O)cc1COc1ccc2c(c1)CCC2 8161342 UFYOPARGLWKGGC-VXLYETTFSA-N 381.453 4.087 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)c2ccccc2)c1 8712097 OWGDAPUZKQVKPW-INIZCTEOSA-N 379.412 4.299 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(CC)cc3)ccc21 8840717 DPAMYGWJBQEDTQ-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB C[C@H](OC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 8937136 JVQFWOAHRLVDDN-CVEARBPZSA-N 395.430 4.167 0 40 GIAB CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)C(C)C)cc1 9303274 YCWJAGPSSSBVOF-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9908668 GTQNXDRWPYBZIZ-UHFFFAOYSA-N 380.831 4.387 0 40 GIAB CC[C@H](C)[C@H](NC(=O)CCn1nc(C)cc1C)c1nc2cccnc2n1C(C)C 12114129 FNDVGPLGLLFKBA-YWZLYKJASA-N 396.539 4.119 0 40 GIAB COc1ccc2c(c1)N[C@@]1(CCCN(C(=O)[C@@H]3CC=CCC3)C1)c1cccn1-2 12117307 OESVXDDTYGKPCM-UZUQRXQVSA-N 377.488 4.085 0 40 GIAB Cc1cnccc1C(=O)N1CCC[C@@H](c2nc3ccccn3c2NC(C)(C)C)C1 12128165 BPSFEOLPPPDTRV-QGZVFWFLSA-N 391.519 4.268 0 40 GIAB COc1ccccc1CN(Cc1cnn(C)c1C)C1CC(C)(C)NC(C)(C)C1 12186573 OQNAXUXUBJFJKA-UHFFFAOYSA-N 384.568 4.049 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCCNC(=O)CC1CCCC1 12222809 PEYJBXCKXABEOY-UHFFFAOYSA-N 376.504 4.493 0 40 GIAB O=C1Cn2c(c(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)c3ccccc32)N1 12879278 MWMFVVQKBHEWPX-UHFFFAOYSA-N 393.855 4.398 0 40 GIAB O=C(NCCC(=O)N1CCc2sccc2[C@H]1c1ccccc1)c1ccsc1 12996737 VUKSHGDGSGVTEA-HXUWFJFHSA-N 396.537 4.104 0 40 GIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1coc2cc(C)c(C)cc12 15000043 VJMYLIQTTDVBHQ-UHFFFAOYSA-N 394.471 4.088 0 40 GIAB COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@@H]1c1ccco1 15412388 UNTYUBTWYQFKNJ-QFIPXVFZSA-N 390.439 4.026 0 40 GIAB Cc1ccccc1OCCS[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15492123 MDSGGWKCYJRWLV-MRXNPFEDSA-N 398.528 4.259 0 40 GIAB CCc1ccccc1NC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CC(C)C 15867695 MPOYZIONHFQNMM-UHFFFAOYSA-N 399.516 4.084 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccccc2F)o1 15881440 OPIWOZQYNQEHPI-UHFFFAOYSA-N 378.407 4.422 0 40 GIAB Cc1[nH]c(SCC(=O)Nc2cccc3nsnc23)nc1Cc1ccccc1 19108377 VPZOHHDRIWXVEA-UHFFFAOYSA-N 395.513 4.044 0 40 GIAB O=C(C1CC1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373161 ZZVIFZJXXSRIDF-HXUWFJFHSA-N 385.471 4.356 0 40 GIAB CCCC(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19501265 UKGQYHCJELMLQX-SOUVJXGZSA-N 382.499 4.210 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)C)C1 19528878 MCYIVCASJVOBFJ-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB COc1cc(C)c(CN2CCC(c3cc4ncccc4cn3)CC2)cc1OC 19567063 QYIRFLQFKYNWFO-UHFFFAOYSA-N 377.488 4.335 0 40 GIAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCCC(C)C)nc3nc2C1 19816472 YPBWWUSVHWCIBV-CQSZACIVSA-N 396.516 4.184 0 40 GIAB CN(C(=O)c1ncn(-c2ccc(Cl)cc2)n1)c1ccc(OC(F)(F)F)cc1 19910767 VCWCDHNVVINPAH-UHFFFAOYSA-N 396.756 4.096 0 40 GIAB Clc1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1 19912054 BWYOTOAMUYEMBT-UHFFFAOYSA-N 382.895 4.084 0 40 GIAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 20042247 KEOSSQJCUJHKHF-UHFFFAOYSA-N 397.452 4.207 0 40 GIAB O=S(=O)(c1ccccc1)N(C[C@H]1CCCCO1)c1nc2ccccc2s1 22132944 SNIIYVPVQHFWLS-OAHLLOKOSA-N 388.514 4.061 0 40 GIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc2cccnc12 24276365 HAXIFMGUBYCVCC-UHFFFAOYSA-N 379.891 4.283 0 40 GIAB CCOc1ccc(CN(CCCn2ccnc2)C(=O)Nc2ccccc2)cc1 24761636 MBCGRQYRKFBTLK-UHFFFAOYSA-N 378.476 4.406 0 40 GIAB CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 25466607 IRKHKGOKMMWNGB-UHFFFAOYSA-N 391.298 4.154 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(OC[C@@H]2CCCO2)c1 26252936 MGXHCJARQXWNIZ-KRWDZBQOSA-N 382.485 4.126 0 40 GIAB C[C@H](NC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)[C@H]1CCCO1 26398924 BBDNAOVEKYGOGZ-BLLLJJGKSA-N 393.940 4.406 0 40 GIAB CCc1ccc([C@@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCC2)cc1 28403774 FWACUDWJZGJIPQ-HSZRJFAPSA-N 380.532 4.198 0 40 GIAB Oc1nc(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2c1oc1ccccc12 28731011 KUDLBERYNVLRRW-AWEZNQCLSA-N 395.484 4.324 0 40 GIAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(C)CCOc1ccccc1F 29141233 UZSYICFGLJAXRP-CYBMUJFWSA-N 384.373 4.182 0 40 GIAB Cc1ccc([C@]2(C)NC(=O)N(Cc3coc(-c4ccc(C)cc4C)n3)C2=O)cc1 29361854 YMMQRSCNGGWQJT-QHCPKHFHSA-N 389.455 4.234 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)o2)cc1 30030076 ZNUYOCVCNFIXRN-OAQYLSRUSA-N 388.467 4.278 0 40 GIAB Cc1ccc(-c2noc(CCNC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1 32623916 FWGSKGVGAZQQEY-UHFFFAOYSA-N 393.487 4.080 0 40 GIAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)CC2CCCC2)C2CC2)cc1 32769631 HKLAADDAGGDYCZ-UHFFFAOYSA-N 382.426 4.050 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)o1 32836974 OMAKWHDHHPRNJV-IOEPUKPGSA-N 375.472 4.320 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1 32945361 QHSWADUULQMLNZ-HNNXBMFYSA-N 376.456 4.397 0 40 GIAB Cc1nc(C)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 32975600 XPFDUZDOWKWKLL-UHFFFAOYSA-N 391.540 4.307 0 40 GIAB CCOc1ccc(NC(=O)CSCc2cc(=O)c3cc(C)cc(C)c3[nH]2)cc1 33064054 CNYDBXWJCSUYKY-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB CCCNC(=O)/C(=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1 33634954 DHMUQKVXWFIKSZ-NTCAYCPXSA-N 384.277 4.392 0 40 GIAB Cc1ccccc1-n1nnnc1C1(N2CCCCC2)C2CC3CC(C2)CC1C3 35170780 OJDBGHAQQPRZAB-UHFFFAOYSA-N 377.536 4.108 0 40 GIAB CCc1cc2cc(C)ccc2nc1SCC(=O)NCc1ccc2c(c1)OCO2 35291437 XAZRXLFESWGKKN-UHFFFAOYSA-N 394.496 4.243 0 40 GIAB O=C(c1ccccc1F)N1CCN(Cc2csc(C3CCCCC3)n2)CC1 36394747 JNDKXQDMPQJMDL-UHFFFAOYSA-N 387.524 4.288 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)N1CCO[C@@H](c2ccc(F)cc2)C1 43013499 PHZIHKZKFKCHFD-OAQYLSRUSA-N 394.446 4.404 0 40 GIAB C[C@H]1CCc2ccccc2N1C(=O)CS(=O)(=O)Cc1cccc2ccccc12 45354636 MCBQLIWLFZGPRR-KRWDZBQOSA-N 393.508 4.123 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)N(C)Cc3nc4ccccc4s3)cc2c1 48234965 CYZDZZDHYGMBKO-UHFFFAOYSA-N 381.457 4.067 0 40 GIAB O=C(NC1CCN(C2CC2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 48237417 IIZOLLKINJHNFC-UHFFFAOYSA-N 378.394 4.322 0 40 GIAB CC(C)n1ncc2c(C(=O)N(Cc3ccccn3)C3CC3)cc(C3CC3)nc21 48309546 APISSCLJECVEQO-UHFFFAOYSA-N 375.476 4.089 0 40 GIAB C[C@H](Sc1nncn1[C@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 48355389 YFXAAKUGCBVPHF-OLZOCXBDSA-N 388.443 4.285 0 40 GIAB Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4cc(C)cc(C)c4n3C)C2)c1 49008129 GZHLFMPQQOCXCF-UHFFFAOYSA-N 389.499 4.362 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O 57426375 CAQBDQAXWCITAN-UHFFFAOYSA-N 391.493 4.128 0 40 GIAB COCCN[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 58170294 SGZHNWFFHPGLQX-INIZCTEOSA-N 386.801 4.275 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1 59294200 RCLRIEGCHXFZOC-UHFFFAOYSA-N 389.205 4.448 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(Cc2ccc(C)s2)C(C)C)c1 60042095 UOWIQKBHSXGBSN-INIZCTEOSA-N 390.549 4.162 0 40 GIAB CCOC(=O)[C@H]1CCCCN1C(=O)c1sc(-c2ccc(C)cc2C)nc1C 60354314 LPSYMNLALWJKMN-QGZVFWFLSA-N 386.517 4.293 0 40 GIAB Cc1ccc(NC(=O)c2oc3ccc(Cl)cc3c2C)cc1NS(C)(=O)=O 62581430 CIHBGBPMQBFXDN-UHFFFAOYSA-N 392.864 4.327 0 40 GIAB FC(F)(F)c1ccccc1OCCc1cc([C@@H]2CCN(CC3CC3)C2)n[nH]1 72371299 MHSXHWOVWKFKBX-OAHLLOKOSA-N 379.426 4.249 0 40 GIAB CNc1ncccc1CN1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(F)c1 72377239 AASUBIBZDYZESD-LJQANCHMSA-N 392.482 4.029 0 40 GIAB Cc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccc(F)cc2Cl)o1 91733752 HRAKMMNMHBPGJR-SFHVURJKSA-N 387.842 4.349 0 40 GIAB CC(C)Oc1ccc(-c2nc(C(=O)Nc3cnc4c(c3)COCC4)cs2)cc1 95464406 WIIMZLBPFQCWNN-UHFFFAOYSA-N 395.484 4.317 0 40 GIAB Cc1cccc(-c2noc(SCC(=O)N[C@H](C)Cc3ccccc3F)n2)c1 95465189 IYOKPODTMZAPNH-CQSZACIVSA-N 385.464 4.024 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21 96052639 HRQKCWDZGTYGEN-GOSISDBHSA-N 396.556 4.324 0 40 GIAB O=C(NCCn1nc(-c2ccccn2)cc1C1CC1)c1ccc(F)cc1Cl 96121717 UDLPNQXWSZTBOT-UHFFFAOYSA-N 384.842 4.045 0 40 GIAB Cc1nc(C(=O)NCCCc2nc3ccccc3n2C)c(-c2ccccc2)s1 96231276 KHEBXLGGBAEPSW-UHFFFAOYSA-N 390.512 4.368 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 136690608 AGRHIGKAISJCAN-VMRPVKRXSA-N 388.467 4.203 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219552861 UCBXYUSGVZMDDS-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)c1C 222626994 GCBREGGPFAMNRK-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222701173 ALZWFWWFZLKUQQ-HZPDHXFCSA-N 377.440 4.256 0 40 GIAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C)o2)cc1 222758259 RIEQACAJAHZBOU-PMACEKPBSA-N 379.485 4.343 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223099548 OXRCJIYUAYDGPP-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223270099 IURJPHFIJRDICS-LJQANCHMSA-N 398.522 4.319 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223595879 DXVZCJJBXVYKCX-LJQANCHMSA-N 398.572 4.339 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1 223620233 RXCYDATYQBNIBG-UHFFFAOYSA-N 399.516 4.129 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 224237184 BGKAKWRUSCBVNM-AWEZNQCLSA-N 394.924 4.002 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Br)c(C)c1 224577472 JTNDNWXGJCCICZ-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224705297 QNYJTVUHEDAFJO-IBGZPJMESA-N 398.572 4.339 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225017164 HTIZTBJKXQILRY-WOJBJXKFSA-N 380.532 4.260 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225556163 ZCERHIVKMDADDT-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408706718 CQGQERKFWNLBRN-LLVKDONJSA-N 381.234 4.433 0 40 GIAB CC(C)C1=NN(C(=O)CSCc2ccccc2Cl)[C@](O)(C(F)(F)F)C1 409177731 GRIOAEZHKYDTGU-OAHLLOKOSA-N 394.846 4.068 0 40 GIAB Cc1ccc(CNC(=O)c2[nH]c3ccccc3c2Cl)c(O[C@@H]2CCOC2)c1 532340143 GMZJJFLOKUHFOL-OAHLLOKOSA-N 384.863 4.227 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H]3CCCN(c4ccccc4)C3=O)n2)cc1 1164600237 XYLNBIRNGKBTBU-SFHVURJKSA-N 378.501 4.322 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4ccccc4)c(=O)c23)C1 646219 PIJWZIVQXVTLCZ-CQSZACIVSA-N 395.528 4.248 0 40 GIAB CSc1nnc(NC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)s1 682890 BSFCGEMLLHCPLH-GFCCVEGCSA-N 383.498 4.233 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1OCC 804668 IBEWMCCHRCGJEH-UHFFFAOYSA-N 383.473 4.179 0 40 GIAB Cc1cccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1 1773775 CEWRCKZSOPQWLD-CQSZACIVSA-N 386.517 4.078 0 40 GIAB CCCCC[C@H]1C[C@H](CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 2208377 USYPSOXZEGPBPI-OLZOCXBDSA-N 382.913 4.055 0 40 GIAB CCN(CC)[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccccc1 2500444 NPKQMNSCEOXHMN-FGZHOGPDSA-N 380.513 4.256 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 2644914 LYJIJWJFQOUXOP-UHFFFAOYSA-N 392.908 4.175 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C2SCCC(=O)N2[C@H]1c1ccccc1 2701411 ZLTNZUXDJBGSNF-FQEVSTJZSA-N 392.480 4.037 0 40 GIAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1OC(F)F 3283736 NKHQZULGFHBZHE-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccn1 4245533 LCSLKNWMYOONQH-NRFANRHFSA-N 388.423 4.136 0 40 GIAB FC(F)(F)c1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1 4327813 GJIANZNHDWEKAX-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB CC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cc(C)ccc1C 4341950 OUFCLIHVZWHMIV-UHFFFAOYSA-N 377.469 4.165 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCCCC2)cc1C 4649012 HOTSWZSERKGGJT-PGMHBOJBSA-N 380.488 4.460 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C 4743502 ZUOLKOPSOXOBOM-UHFFFAOYSA-N 399.874 4.321 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2=O)c(OC)c1 5441480 CAXIPWVHIWJNQB-UHFFFAOYSA-N 388.851 4.126 0 40 GIAB COc1ccc(C(=O)CSc2nnc(C)n2C2CCCCC2)cc1OC 5865244 HALXBXLMPRBCGF-UHFFFAOYSA-N 375.494 4.084 0 40 GIAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 6495807 BNXCQWHEIQQPBF-UOWZEBRGSA-N 394.408 4.070 0 40 GIAB CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(CC)cc1 6629623 MDQQRMVYNWETCI-UHFFFAOYSA-N 380.517 4.115 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1 6880032 WNEVIKDIGCNXKB-UHFFFAOYSA-N 385.514 4.484 0 40 GIAB Cc1cccc(N2CCN(C(=O)COc3ccccc3C(C)(C)C)CC2)c1C 7382461 TXCMSUUCTACDKS-UHFFFAOYSA-N 380.532 4.329 0 40 GIAB COc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 7398404 YVITXOFXIYBHAZ-UHFFFAOYSA-N 390.911 4.010 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7401069 SLQFSHGBOXJPCC-ZFWWWQNUSA-N 376.378 4.254 0 40 GIAB COc1cc(CNC(=O)Nc2nc3ccccc3s2)ccc1OC(F)F 10280790 IGCYHAGBMIISMK-UHFFFAOYSA-N 379.388 4.228 0 40 GIAB Brc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1 10312143 AXDAZKCEFLOYTD-UHFFFAOYSA-N 393.291 4.256 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2C)cc1 10315002 KUBHUZLTJUFEOQ-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB O=C(Nc1ccccc1)C1=C(Nc2ccc(F)cc2)c2ccccc2S1(=O)=O 10823434 MNVYLDIHTQPYLU-UHFFFAOYSA-N 394.427 4.032 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)[C@@H]1Cc2ccccc2S1 10907050 UFLVQXUOHXGKCZ-SFHVURJKSA-N 382.437 4.370 0 40 GIAB Cc1cc(C)n(-c2ccc(SCc3ccc(Br)cc3)nn2)n1 11067558 PZGJFORQALGAJX-UHFFFAOYSA-N 375.295 4.334 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c2c3c(c(=O)oc2c1)CCCC3 11692234 OYGUJLIEXIRPHU-GPMSIDNRSA-N 397.515 4.300 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(OC(C)C)cc2)N2CCCCC2)cc1 11916604 VYQPOBUXSPKMMB-QHCPKHFHSA-N 396.531 4.439 0 40 GIAB biogenic COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc3ccccc3cn2)C1 12188210 PUVUHEOLXGCRKC-FQEVSTJZSA-N 390.483 4.337 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Br)s1 12428827 KQGZLXOIKBVFJQ-UHFFFAOYSA-N 386.214 4.330 0 40 GIAB Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1Cc1cccs1 12458441 XFMOAUMEBSTVDK-UHFFFAOYSA-N 393.556 4.173 0 40 GIAB C[C@@H](Sc1nnnn1C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12525182 SJOMQCUVFIQDKF-GFCCVEGCSA-N 384.896 4.115 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1ncc(Cc2ccc(F)c(F)c2)s1 12764427 LALYYUXXLMRWCG-UHFFFAOYSA-N 385.395 4.335 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 13710618 ZMJKWRGWPHECJG-SFHVURJKSA-N 386.923 4.381 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1SCc1ccsc1 14094954 RTHJOBKYZZEJEO-UHFFFAOYSA-N 393.497 4.268 0 40 GIAB Cc1nc(Cc2nnc(SCC(=O)c3oc4ccccc4c3C)o2)cs1 14124729 KZMVLMQSOIRIBF-UHFFFAOYSA-N 385.470 4.455 0 40 GIAB COc1ccccc1-c1noc(CN(C)Cc2ccc(C(F)(F)F)cc2)n1 15302581 UTZWVNCDJGHKNL-UHFFFAOYSA-N 377.366 4.396 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2c(C)cc(C)cc2C)c(OC)c1 15829695 QFJJXBSTBQSGQO-FQEVSTJZSA-N 383.488 4.372 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)c1ccc(OCc2cscn2)cc1 16147801 WHKYYJAPAITVSB-UHFFFAOYSA-N 382.485 4.182 0 40 GIAB Cc1[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c2c(=O)c1Cc1cccc2ccccc12 17081671 PGWHDFMSGCHHPC-UHFFFAOYSA-N 399.425 4.199 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)Cc3cccc(F)c3)CC2)C1 19019947 GSDODQRHKDBWES-UHFFFAOYSA-N 396.506 4.380 0 40 GIAB O=C(CCc1ccncc1)N(Cc1cccc(F)c1)Cc1ccc2c(c1)OCO2 19293769 CBLZQFKASRBPMO-UHFFFAOYSA-N 392.430 4.111 0 40 GIAB CC(C)CC(=O)N1CCC[C@@](Cc2cccc(-c3cccc(F)c3)c2)(C(N)=O)C1 19446311 PQCSPNWEPFZNOH-DEOSSOPVSA-N 396.506 4.175 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(Cc2ccccn2)C1 19529164 MUUMQHHSCBMEPZ-AREMUKBSSA-N 399.538 4.320 0 40 GIAB Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@H](C)c3cn(C)nc3C)c2c1 19665130 JXWOASIDMNMJRD-OAHLLOKOSA-N 385.471 4.138 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)Oc1cccc2ccccc12 20044006 BYNZHCDIDSVYPS-KRWDZBQOSA-N 385.467 4.418 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1ccc(-c2ccc(CO)o2)cc1 20137211 PSNDWBYEYUHBKX-UHFFFAOYSA-N 386.245 4.383 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)c1 20457839 OLHIABIVHHIUEF-GOSISDBHSA-N 377.488 4.190 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCC3)no2)cc1 21805553 DHWIEPOEJCWMMP-GOSISDBHSA-N 381.501 4.278 0 40 GIAB O=C(CNc1ccccc1C(=O)NC1CC1)Nc1ccccc1Cc1ccccc1 22356275 GUBWROZKBZYHCZ-UHFFFAOYSA-N 399.494 4.220 0 40 GIAB C[C@H](O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 22862846 HLFMMWPCGGOWJR-HNNXBMFYSA-N 376.953 4.292 0 40 GIAB Cc1nc2sccn2c1-c1nnc(SCc2ccc(Cl)cc2)n1C 23141466 MAAOHXDWQNIQLF-UHFFFAOYSA-N 375.910 4.445 0 40 GIAB CC(C)[C@H](C)NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 23994036 DPGHNXPDIFFMIM-ZETCQYMHSA-N 375.115 4.079 0 40 GIAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccccc1-c1cccs1 24780273 STQNHBCTVQRQIJ-UHFFFAOYSA-N 383.498 4.180 0 40 GIAB O=C(CSc1ncc2ccccn12)Nc1ncc(C(F)(F)F)cc1Cl 26372967 SNMWGSMTTLDRFR-UHFFFAOYSA-N 386.786 4.132 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)nn(CC(C)C)c2C)cc1 29478456 YKMKCPWLOSVIGS-JOCHJYFZSA-N 383.536 4.461 0 40 GIAB Cc1ccc(OCc2nnc(SCc3nc(-c4cccs4)no3)o2)cc1 31621485 PFGYHOYIJBNNJX-UHFFFAOYSA-N 386.458 4.361 0 40 GIAB NC(=O)Nc1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)cc1 32678894 PKUFKOZTQGYLMO-UHFFFAOYSA-N 379.485 4.124 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(N[C@@H](C)c4ccc5[nH]c(=O)[nH]c5c4)c23)C1 32936811 HVQAMEOBABZXNC-QWRGUYRKSA-N 379.489 4.159 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1cccc(F)c1 35291796 DFPXNPYFHFYVLJ-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@H](C)Oc1ccc(Cl)cc1 36062797 BTGCSTHWNZVHPZ-ZDUSSCGKSA-N 389.839 4.189 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2ccc(Cl)cc2Cl)C1 36359882 VFOWOEPXTUSTBX-LLVKDONJSA-N 384.288 4.410 0 40 GIAB c1ccc(Cn2nnc3c(Sc4nc5ccccc5s4)ncnc32)cc1 36646132 GMGKIMZHLVDDTC-UHFFFAOYSA-N 376.470 4.031 0 40 GIAB CC(=O)NCc1ccc(C(=O)Nc2ccccc2N2CCc3ccccc32)cc1 36755169 FJNNECMJDDTOAQ-UHFFFAOYSA-N 385.467 4.269 0 40 GIAB Cc1nc2ccccc2n1CC1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1 38534876 WNAFLKRFRCZBKF-KRWDZBQOSA-N 377.488 4.051 0 40 GIAB O=C([C@H](Sc1nc(Cc2cccs2)n[nH]1)c1ccccc1)N1CCCCC1 39547611 KAZRUPBWAKOFOM-GOSISDBHSA-N 398.557 4.303 0 40 GIAB CCN(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc2ccccc2c1 39986756 IOGNLAVJJVWMCM-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1 40090502 MUVRDTPFCVTVLM-LJQANCHMSA-N 380.488 4.235 0 40 GIAB CC(C)CCN(CCC(C)C)C(=O)Nc1ccccc1C(=O)N1CCOCC1 40104711 WRCHFWPXXVNKFB-UHFFFAOYSA-N 389.540 4.085 0 40 GIAB CCCCSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12 45924533 CQRSPKYDYXMDIV-UHFFFAOYSA-N 376.532 4.108 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)N(C)[C@H](C)c2ccccc2Cl)cc1 47488605 IQJRUEXSIUHXFX-CYBMUJFWSA-N 375.856 4.150 0 40 GIAB CC(C)[C@H](NC(=O)COc1ccc2c(c1)CCC2)c1nc(-c2ccccc2)no1 48303593 FOJYIMKEIXFHTI-NRFANRHFSA-N 391.471 4.118 0 40 GIAB COc1cc(C(=O)N(C)Cc2cc(Br)cs2)cc(OC)c1C 48326147 MLQWAUXWKMUEGD-UHFFFAOYSA-N 384.295 4.108 0 40 GIAB COC(=O)c1c(NCCc2c[nH]c3ccccc23)c2cccc(Cl)c2[nH]c1=O 49001595 SGTMYONDCMTLES-UHFFFAOYSA-N 395.846 4.104 0 40 GIAB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(OCc2ccncc2)c1 49743138 MKIZAWKCXBYLSL-RMKNXTFCSA-N 375.384 4.221 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccccn3)CC2)sc2cccc(F)c12 53990495 GKYAUFJXPUOUDF-UHFFFAOYSA-N 383.492 4.138 0 40 GIAB COc1ccc(-n2ccc(CNC(=O)c3cc(Cl)cc(Cl)c3)n2)cc1 60012338 ULAKZIHAEOOHIF-UHFFFAOYSA-N 376.243 4.118 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cnc(OCC(F)(F)F)c(Cl)c1 61283431 QFXYYGPXIIKTBO-UHFFFAOYSA-N 388.817 4.375 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2-c2ccccc2)cc1 63848776 YXWQLUPWZKYCAH-UHFFFAOYSA-N 380.469 4.137 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nccs2)C12CCCC2 71283321 RJKCVCQBMFALAZ-QGZVFWFLSA-N 383.517 4.290 0 40 GIAB CCCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OCCC 72414201 VJDLGRXXWXUYLD-UHFFFAOYSA-N 375.490 4.016 0 40 GIAB C[C@H]1[C@@H](N2CCCCC2)Oc2cc3c(cc2[C@H]1c1ccc2c(c1)OCO2)OCO3 73312361 BZKPASBEIZXLFA-AUDZJJNUSA-N 395.455 4.116 0 40 GIAB CC(=O)N1CCCc2cc(NC(=O)c3sc(-c4ccccn4)nc3C)ccc21 84064755 AEWBEIFHRPCYSW-UHFFFAOYSA-N 392.484 4.065 0 40 GIAB CNC(=O)c1cccc(C(=O)N2CCc3ccccc3[C@@H]2Cc2ccccc2)c1 89391917 POZUYHAPZFSTEK-QHCPKHFHSA-N 384.479 4.029 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CCCSC[C@H]1CN1CCCC1 90609025 KTRUCMDWVBWEDM-CQSZACIVSA-N 387.471 4.141 0 40 GIAB O=C(NCc1ccc([C@H](O)c2cccs2)s1)c1nc2ccccc2s1 90613571 SYTHNRYELTWNRD-MRXNPFEDSA-N 386.523 4.431 0 40 GIAB COc1cccc(-c2ccc3nc(C4CCN(Cc5cccnc5)CC4)nn3c2)c1 96038228 XSWLNQMTSMSDEJ-UHFFFAOYSA-N 399.498 4.180 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1ccc(Cl)cc1Cl)CC3 97993524 SHXBJFXIBSBMMB-XFFZJAGNSA-N 387.222 4.346 0 40 GIAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccccc1 101095046 CWLBDBULELCWDG-UHFFFAOYSA-N 398.484 4.338 0 40 GIAB O=C(CSc1ccc(F)cc1)N(CCc1cccs1)C1CCOCC1 206676428 NQLMTKPDEXCCOG-UHFFFAOYSA-N 379.522 4.230 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 222953812 VJNNCOVPVGRPQM-VQTJNVASSA-N 377.517 4.040 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(C)n1-c1cccnc1 222957768 XCLRTNOWMQMTID-NHCUHLMSSA-N 391.544 4.348 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccs2)no1 224092846 GPQPEZMQJWITLO-CQSZACIVSA-N 397.500 4.103 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224236030 SSWVVTHUUBZTRX-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1 225808877 RAAKVFNTKAVUFI-IBGZPJMESA-N 391.533 4.386 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(C)c(C)c3)n2)cc1 225829753 AWUXDBAUKJCHFL-UHFFFAOYSA-N 382.489 4.239 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1Cl 225858935 GUIXIZKJIZKDKJ-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NC2(c3ccncc3)CCCC2)c1C 225863822 HFWNTCHMGQVVLS-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@@H]2C)c1 225926989 OWPIMICDNOEALD-ZDUSSCGKSA-N 380.307 4.206 0 40 GIAB CC(C)C(=O)N1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257243022 IFFAFOQGKZVDEH-LJQANCHMSA-N 392.421 4.247 0 40 GIAB CN(C)C(=O)c1sc2nc([C@H]3CCCN3Cc3ccc(F)cc3)ccc2c1N 257344041 ZVNBRCXFPPOOKL-QGZVFWFLSA-N 398.507 4.057 0 40 GIAB CCCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccccc1 408586509 NLFPMRWWPNTLID-UHFFFAOYSA-N 377.234 4.278 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408602754 DOBHHTXPNFYGQO-OAHLLOKOSA-N 397.283 4.219 0 40 GIAB CC(C)C[C@H](NCC(=O)N(C)CC(F)(F)F)c1cccc(C(F)(F)F)c1 538160346 TYJMLCSCYKPNGA-AWEZNQCLSA-N 384.364 4.403 0 40 GIAB COc1ccc(CCc2nc([C@@H]3CC(=O)N(c4ccccc4)C3)no2)cc1Cl 547132462 QZHFNJMYFXCQPJ-OAHLLOKOSA-N 397.862 4.037 0 40 GIAB O=C(CCc1cnn(-c2ccccc2)c1)NCc1ccc(-c2ccncc2)cc1 606814979 LNPDJJYXULDAEA-UHFFFAOYSA-N 382.467 4.183 0 40 GIAB C[C@@](O)(CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)Cc1ccsc1 618255095 KVBQJSPNNOQKCV-IBGZPJMESA-N 377.937 4.323 0 40 GIAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCCOc1ccccc1 7341962 KMLVVLBWJASALH-UHFFFAOYSA-N 395.528 4.444 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)c(C)c1 806774 OMAPMQCGONGOMQ-SFHVURJKSA-N 380.488 4.391 0 40 GIAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)C1 905226 WSVRWFTWKYMRFZ-MRXNPFEDSA-N 399.564 4.196 0 40 GIAB COc1ccc(-c2nc(CNC(=O)[C@@H](C)Oc3ccccc3F)cs2)cc1 15832692 DVLFTAWBIKCTID-CYBMUJFWSA-N 386.448 4.042 0 40 GIAB CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccccc1OC 2976718 XWCKMJYNUVNDHK-SFHVURJKSA-N 399.487 4.017 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1F)OCO3 4849548 WBZLHPJLRSQOTR-UHFFFAOYSA-N 384.432 4.396 0 40 GIAB C[C@]12C[C@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2 4852793 MPFQMDIIOVBYBY-GUYCJALGSA-N 395.203 4.497 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COCc1cc(-c2cccs2)on1 6876517 JWHYYGLROWEOJZ-UHFFFAOYSA-N 378.837 4.220 0 40 GIAB Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2/SC(=N)NC2=O)c1 6886609 XCKGHPBNAHGRRJ-GZTJUZNOSA-N 388.876 4.245 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCc1cccs1 7362275 AGURIJVKYRQRSC-AWEZNQCLSA-N 398.557 4.062 0 40 GIAB O=c1cc(COc2ncnc3scc(-c4ccccc4)c23)nc2sccn12 2645230 OZFKWEZAUUMIAQ-UHFFFAOYSA-N 392.465 4.007 0 40 GIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc21 15867565 LNCJGMFGHXVGAP-UHFFFAOYSA-N 399.516 4.399 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@H]2C(=O)O 102251385 FQPWVODMBQFTIY-CZAYHTPWSA-N 390.483 4.304 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c(C)c1 8369260 RKWBHVKZEIUJSP-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Oc2ccc(C(=O)c3ccccc3)cc2)cc1 10809822 QMAQUQPQJAMLMA-KRWDZBQOSA-N 389.451 4.010 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)NC(=O)CS2 32987958 ZDIPWMMXSKPHST-UHFFFAOYSA-N 395.406 4.068 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)s1 32906393 ZHJXECQVLJMUNF-MRXNPFEDSA-N 389.523 4.446 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062169 NETZSBNNKAUPQL-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB CCOC(=O)c1cnc2nc(-c3ccc(Cl)cc3)nn2c1-c1ccccc1 9926696 LRMCNIDSNNTWLJ-UHFFFAOYSA-N 378.819 4.288 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2C(=O)Nc2ccccc2)cc1OC 683096 OESUCTGQQLESNX-UHFFFAOYSA-N 377.396 4.175 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100772381 OMHQTUSFLJAIBQ-LDSOLPTJSA-N 386.492 4.143 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCC(=O)N1Cc1ccccc1Cl 1389853 UWKCCGLCUNPGSC-MRXNPFEDSA-N 396.796 4.489 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1C(F)(F)F 55578496 KLQUCQFNOYJCGU-UHFFFAOYSA-N 398.406 4.089 0 40 GIAB O=C(CCn1ccc2ccccc21)NCc1ccc(OCC(F)(F)F)cc1 25149567 LMHOANUOUWCEJR-UHFFFAOYSA-N 376.378 4.289 0 40 GIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1cccnc1 57769718 YDSUQHIGEYFJRN-UHFFFAOYSA-N 387.418 4.395 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(C)n1CCC(C)C 3278850 UKNLJLHIWJPOHQ-UHFFFAOYSA-N 394.471 4.032 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1OC 20484656 FYSGIRUAAYWXMA-CYBMUJFWSA-N 379.909 4.496 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(COc2ccccc2)cc1 10228492 XMLDJRUEKSZEMM-UHFFFAOYSA-N 375.424 4.267 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1ccccn1)CC2 58368362 YSOHPSILLOTUOB-JOCHJYFZSA-N 389.455 4.278 0 40 GIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10628707 GNENCPIBEHJLDZ-OAHLLOKOSA-N 395.406 4.108 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)NC[C@@H](c3ccccc3)N3CCCCC3)oc2c1 28291760 VPIHOXFXGDZXMI-FQEVSTJZSA-N 390.483 4.058 0 40 GIAB CCc1nc(SCC(=O)N(CC)CC)c2c3c(sc2n1)COC(C)(C)C3 2340044 GEBUNWSCHIDWBK-UHFFFAOYSA-N 393.578 4.066 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)o1 3300736 ONKTXJQICAUDLY-UHFFFAOYSA-N 375.730 4.364 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cnc21 12923645 RHYMCJDRMBVUDZ-UHFFFAOYSA-N 378.432 4.306 0 40 GIAB C[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCCCC1 12993667 ZRZHCTVODUXGCZ-QFBILLFUSA-N 381.545 4.352 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1c(Cl)cccc1Cl 3544143 SFOZWWGWZZONSO-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB COc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3)n2)cc1 13037010 HCXOFAKXLJOAMS-KRWDZBQOSA-N 377.444 4.389 0 40 GIAB COc1cc(CNC(=O)COc2cccc3ccccc23)ccc1OC(F)F 7892358 CALYCMPAJAXEEJ-UHFFFAOYSA-N 387.382 4.145 0 40 GIAB COc1ccccc1NC(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1 23141019 LNFRCKXPKKGTND-UHFFFAOYSA-N 384.461 4.218 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)cc1Cl 7956012 HUXILQJQBHSUPZ-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(Br)c(C)n2)cc(C)c1Cl 4122574 SSVDKQFIKIYGKF-UHFFFAOYSA-N 383.673 4.440 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(C)c1 6128896 ALVPAZOJSATXNV-UHFFFAOYSA-N 378.501 4.492 0 40 GIAB CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl 13844505 PEBPGAFBUZGVQJ-UHFFFAOYSA-N 385.678 4.268 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1 8134232 FQMBJHCLTVAUHT-UHFFFAOYSA-N 390.826 4.387 0 40 GIAB CCCCC(=O)Nc1c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc2n1C 5204682 ZQGXKGGNCWUYPU-UHFFFAOYSA-N 394.471 4.351 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8277848 PXDAXBQCPNGVKZ-UHFFFAOYSA-N 391.427 4.175 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1ccc2c(c1)OCO2 14180231 PKAFNPIWFUFEJA-UHFFFAOYSA-N 387.798 4.013 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cc(C(C)C)nc2c1c(C)nn2C 25321045 JBQCNFGFMXTOEC-UHFFFAOYSA-N 398.482 4.210 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2SC)c(C(=O)O)cc1OCC 6649907 RDZPUEZLCTXKQW-UHFFFAOYSA-N 375.446 4.156 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1cc2ccccc2nc1Cl 6608114 XLSVDQNXBIUTQB-QFIPXVFZSA-N 391.858 4.172 0 40 GIAB Cc1nn(C)c2sc(C(=O)OCc3nc4ccccc4n3C(F)F)cc12 14903223 WPTPBPYEQVRDPU-UHFFFAOYSA-N 376.388 4.045 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3ccccn3)C3CCCCC3)c(=O)[nH]c2c1 9498480 HNGHBSDEJBYMER-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB O=C(N[C@H](NCCc1ccccc1)C(Cl)(Cl)Cl)c1cccs1 19805922 XITKJZPSERMPDZ-AWEZNQCLSA-N 377.724 4.007 0 40 GIAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cc1 97002640 FKTLIKQILXSYGC-SJCJKPOMSA-N 393.468 4.363 0 40 GIAB CCN(Cc1ccccc1)C(=O)CNC(=O)c1cccc(N[C@H](C)C(C)C)c1C 72304072 HLTJDCRVAFMVLL-LJQANCHMSA-N 395.547 4.230 0 40 GIAB c1ccc(-c2cnc(SC[C@H]3Cn4c(nnc4-c4cccnc4)S3)o2)cc1 95465694 QENUQTJFGZAIBP-OAHLLOKOSA-N 393.497 4.262 0 40 GIAB Cc1c(C(=O)Nc2cc(F)ccc2O)cnn1-c1cccc(C(F)(F)F)c1 79014392 ADKFROCMLFUNEI-UHFFFAOYSA-N 379.313 4.297 0 40 GIAB CCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1 95960752 BRAXPOANJZZWOT-NTCAYCPXSA-N 387.501 4.189 0 40 GIAB COc1cc(NC(=O)CNc2ccc3nc(C)sc3c2)c(OC)cc1Cl 95946823 OTXOQAYHLLVSLK-UHFFFAOYSA-N 391.880 4.326 0 40 GIAB COCCCN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O 409248825 RGNUDYVJRKOAMD-FOWTUZBSSA-N 376.865 4.204 0 40 GIAB O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCN(C2CCCCC2)CC1 35313313 DHVJCOVLDVSSER-UHFFFAOYSA-N 392.499 4.142 0 40 GIAB O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)c1 32601677 DVHQCQZTBAPVGY-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)c1 408627494 MZMRHTAWEQEJCC-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)NCCSCc2ccccc2Cl)cc1 408705616 KBDUMYGYQOSQOH-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB Cc1nc([C@H]2CCCN2C(=O)C(C)C)nc2c1CCCN2Cc1ccc(F)cc1 72373799 BEQGHKPUBUCYFV-HXUWFJFHSA-N 396.510 4.196 0 40 GIAB CC1CCN(c2ncc(CNCCc3ccc(C(F)(F)F)cc3)cn2)CC1 35316540 MUCCMQTVDHVPKF-UHFFFAOYSA-N 378.442 4.064 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)c2ccccc2)CC1 36171685 FIKXXRCISLNPEQ-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB CC[C@@](C)(Nc1ccc(OC)c(OC)c1)c1nnnn1-c1c(C)cccc1C 35622762 GGHFERSXVXUFAB-OAQYLSRUSA-N 381.480 4.034 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219373476 JAVSTRNATAEVMP-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(C)cc3)C(=O)O)o2)c1 213371963 OQRFNFJMJQOQSY-IUXPMGMMSA-N 398.440 4.280 0 40 GIAB COc1cccc(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c1OC 32647556 FFVALRISXGHGGC-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB Cn1cc(CN2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc21 72352286 ZTQRFDLFADZOGD-HNNXBMFYSA-N 389.524 4.481 0 40 GIAB Cc1cccc(-c2nnc3sc(NC(=O)C45CC6CC(CC(C6)C4)C5)nn23)c1 41076440 LYJBJKAUNLITFX-UHFFFAOYSA-N 393.516 4.316 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4cccc(Cl)c4Cl)oc3c2)C1 70461384 SVTVVOUQOBKJPY-SECBINFHSA-N 391.210 4.239 0 40 GIAB Cc1ccccc1CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 224112127 CVRXJOIGVDASQX-FQEVSTJZSA-N 392.543 4.056 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)s1 224359423 ALIOOHPCELHJKF-LBPRGKRZSA-N 377.535 4.323 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)Cc1ccccc1Cl 225442809 FCAKIIPEBMJVKF-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 222841042 VLSZSVXGLNQSBP-UXHICEINSA-N 380.492 4.392 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)c(C)c1 223686189 ADTHNQMTZQMFTM-UHFFFAOYSA-N 375.534 4.267 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)cc1 222938733 XOUJYVYBVSBVBV-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB O=C(Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)N1CCOCC1 41127174 NQBKLCUKSJBVMX-UHFFFAOYSA-N 391.254 4.203 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1 225357796 GOJLBOGRZUCRSA-NHCUHLMSSA-N 392.528 4.384 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCC(COCc2ccc(F)cc2)CC1 77191558 IPZZPBWNWWAYLY-NTCAYCPXSA-N 389.492 4.055 0 40 GIAB Cc1ncsc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2 257297137 RGBCFFSMATUQAK-PYRYHMDCSA-N 395.572 4.198 0 40 GIAB Cc1nc(-c2ccccc2F)sc1CNC(=O)c1cc(-c2ccco2)on1 96096727 VQJGGOPXSCYTDK-UHFFFAOYSA-N 383.404 4.436 0 40 GIAB FC(F)(F)c1nnc2ccc(N3CCC(c4cc5ccccc5[nH]4)CC3)nn12 68321426 VTXWLMJWWMHPJQ-UHFFFAOYSA-N 386.381 4.008 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615159128 TYCZMMGAYROKFS-SFTDATJTSA-N 396.506 4.425 0 40 GIAB COC(=O)[C@H](NC(=O)c1[nH]ccc1-c1ccccc1)c1ccc(Cl)c(F)c1 1636540941 OSQRRMPPBLPPNO-QGZVFWFLSA-N 386.810 4.118 0 40 GIAB O=C1C[C@@H]2CCN(CC3CC3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646114 CBZFUOLEFBEHHA-SFTDATJTSA-N 398.547 4.040 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)c1 12178766 XMIQQQZOTVIPJG-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCNC(=O)NC1=Nc2ccccc2N=C(CC)[C@@H]1c1ccc(OC)c(OC)c1 14608119 GKQCKIKVFNYYIQ-FQEVSTJZSA-N 394.475 4.333 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 15136195 CAHDRPLQJOJXKM-UHFFFAOYSA-N 384.432 4.035 0 40 GIAB COc1ccc(C(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccccc4)c3C)C2)cc1 15673902 NWWNTPIIDXSZKI-WOJBJXKFSA-N 387.483 4.340 0 40 GIAB biogenic,in-vitro CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1ccccc1 19017901 UMCHGASTYYGMKZ-DNVJHFABSA-N 376.500 4.086 0 40 GIAB Cc1ccccc1-n1nc(C)c(CN(CCCN(C)C)Cc2ccccn2)c1C 19237577 OUWOAEUCNQQDAG-UHFFFAOYSA-N 391.563 4.146 0 40 GIAB CCc1cc(C(=O)N2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)on1 19522729 XOUJKTHXYWQJAQ-NSHDSACASA-N 390.390 4.039 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@H]2CCCN2C(=O)Cc2cccc(Cl)c2)c1C 19558041 ZOWHIDLPINYHKX-QGZVFWFLSA-N 384.867 4.241 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2cccc(F)c2)c1C 19558575 QOWTWJKHAXISOU-LJQANCHMSA-N 395.482 4.291 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3ccc(Cc4cccc(F)c4)cn3)CC2)o1 19690471 DJSPAETWVZDUTO-UHFFFAOYSA-N 393.462 4.436 0 40 GIAB COCCC(=O)N1CCC(c2cc(Cc3ccccc3Cl)cc(C)n2)CC1 19691700 LCSVECGYWRDZLF-UHFFFAOYSA-N 386.923 4.377 0 40 GIAB COc1cccc(-c2nnc(CSc3nc(-c4ccccc4Cl)n[nH]3)o2)c1 19928223 XQNKSGQTJGODRX-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB O=C(NC1CCN(C[C@H](c2ccccc2)C2CCCCC2)CC1)C1CCOCC1 12188816 HOUFDWKPNZLKQX-XMMPIXPASA-N 398.591 4.358 0 40 GIAB CC1(C)Cc2cc(CN3C[C@@H](c4ccccc4)[C@@]4(CCCC(=O)N4)C3)ccc2O1 19461749 XNSJORHJEHPOAD-SQJMNOBHSA-N 390.527 4.038 0 40 GIAB Cc1c(C(=O)N2CCN[C@@H](c3ccccc3Cl)C2)cccc1-c1ccccn1 585080081 AUWTXCAFUKKCCS-JOCHJYFZSA-N 391.902 4.497 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2csc3c2CCCC3)cc1Cl 15276760 ILQAJTXVXQMSJE-UHFFFAOYSA-N 379.865 4.084 0 40 GIAB O=C(Nc1ccc(F)c(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2 27724419 OMLZCOLQAPAMJX-UHFFFAOYSA-N 384.388 4.121 0 40 GIAB CCCSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2 2459574 HIMPVFWXMRWJNG-UHFFFAOYSA-N 383.336 4.145 0 40 GIAB CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1 3627050 IETGAMFAACLBCX-HXUWFJFHSA-N 383.488 4.258 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(-c2ccccc2)cc1 4107113 QZNDKQDMIJLFMO-UHFFFAOYSA-N 399.406 4.427 0 40 GIAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)c1 10253360 PTFJPPIYDMDLMJ-UHFFFAOYSA-N 386.498 4.245 0 40 GIAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(C)c(Cl)ccc3s2)on1 12422344 MYUDNFCETSDANK-GFCCVEGCSA-N 391.880 4.380 0 40 GIAB Clc1ccc(/C=C/c2nn3c(-c4ccc5c(c4)OCO5)nnc3s2)cc1 13730746 HZVLBPIVNASWEU-FPYGCLRLSA-N 382.832 4.405 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccccc1Br 22087876 CWMSSOIMYMJCHV-UHFFFAOYSA-N 382.261 4.376 0 40 GIAB CCOc1ccc(SCC(=O)N2C[C@H]3CCCN3Cc3ccccc32)cc1 40146323 QEVCUHIXYDPTLI-GOSISDBHSA-N 382.529 4.189 0 40 GIAB CCCCC(=O)O[C@H](c1ccccc1)[C@H](C)N(C)S(=O)(=O)c1cccs1 40159919 ZRCGFVRLHYGROK-KXBFYZLASA-N 395.546 4.232 0 40 GIAB CC[C@@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(=O)OC)C1 669311 IWQBHDKBXLDIBW-SNVBAGLBSA-N 378.881 4.350 0 40 GIAB Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1-c1ccc(F)cc1 807846 QKWZHUYJZXBQSB-UHFFFAOYSA-N 399.491 4.021 0 40 GIAB CC(C)OC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 824810 UYWIKSHMELVIBV-UHFFFAOYSA-N 378.211 4.359 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(OC(F)(F)Cl)cc1 1067870 MTTITPQTOOZRJH-HNNXBMFYSA-N 385.750 4.153 0 40 GIAB CCOCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 1745386 SDWPFMYKRSFBPD-UHFFFAOYSA-N 399.487 4.195 0 40 GIAB CCCC[C@@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2183341 PNTCJHMPANZSKX-HXUWFJFHSA-N 378.472 4.111 0 40 GIAB COC(=O)Cc1c(C)c2ccc(OCc3cccc(Cl)c3)c(C)c2oc1=O 2351978 QHOGGSQZGSCDCK-UHFFFAOYSA-N 386.831 4.358 0 40 GIAB COc1ccc(C(=O)Nc2c(-c3ccccc3)c(=O)c3ccccc3n2C)cc1 2431743 VFBHVEDAXMUMAW-UHFFFAOYSA-N 384.435 4.466 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)c1 3008141 LJZQQPAODUIGQX-UHFFFAOYSA-N 399.447 4.028 0 40 GIAB O=C1CN(C(=O)CCCSc2nc3ccccc3s2)c2ccccc2N1 3274713 OYNZXTMEDLHTJO-UHFFFAOYSA-N 383.498 4.154 0 40 GIAB CCCn1nc(C(=O)Oc2cc(Cl)ccc2Cl)c2ccccc2c1=O 3353483 SQXBGQSBDSHDFB-UHFFFAOYSA-N 377.227 4.333 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1OC 3357011 KTTOUJATAQWWHU-UHFFFAOYSA-N 389.454 4.444 0 40 GIAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1)oc1ccccc12 3525356 NOWGZIAJHZZTEQ-UHFFFAOYSA-N 375.380 4.390 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1 3582157 GIHCYUNNNHPTRH-KRWDZBQOSA-N 384.439 4.340 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2OC)cc1 4033137 RJVMATPZHVJQQX-UHFFFAOYSA-N 388.427 4.056 0 40 GIAB COc1ccc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1OC 4570735 VYFOANBJJTXONW-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB O=C(Oc1cccc2cccnc12)c1ccccc1N1C(=O)c2ccccc2C1=O 4619345 OZPCBIKIOZYSEM-UHFFFAOYSA-N 394.386 4.255 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)c1ccccc1 4935660 VZWVZEKEVXSTLB-HNNXBMFYSA-N 378.501 4.288 0 40 GIAB O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(Cl)cc1Cl 4941965 IBIOWHGHIFKBHS-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1ccc(-c2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c(OC)c1 4946970 XEGWQWSQYQPPOU-UHFFFAOYSA-N 399.516 4.377 0 40 GIAB COc1ccccc1C(=O)Nc1cc(C)cn(Cc2ccccc2Cl)c1=O 5000872 LJUCAVRCUDRRHU-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@@H]3C2=O)c1 5254284 ZBLYLOUOOPRVGQ-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB Cn1c(Cl)cnc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 6906463 GCCXDMSUBFHSTG-UHFFFAOYSA-N 375.929 4.459 0 40 GIAB O=C(NCCSCc1ccc(Br)s1)c1n[nH]c2ccccc12 7140916 UHEDJLDGCDMRFU-UHFFFAOYSA-N 396.335 4.050 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N[C@H]1CCOc2ccccc21 7216786 VAJRYUOYQAIPPP-AWEZNQCLSA-N 396.668 4.121 0 40 GIAB CC(C)n1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccccc2c1=O 7217274 SAVZSZWTMITPEJ-UHFFFAOYSA-N 396.447 4.459 0 40 GIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCc3ccc(C)cc3)o2)c1 7540748 OVPNTMJDUZBJLM-UHFFFAOYSA-N 393.439 4.118 0 40 GIAB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(CC)o1)C(=O)O 7603400 OFIWLQWTALYINM-ATVHPVEESA-N 380.425 4.015 0 40 GIAB C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1Br 8305832 MCMKHQKWKPRETP-SECBINFHSA-N 382.641 4.322 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 9036332 ZKTQCWAPHWPHDJ-UHFFFAOYSA-N 394.858 4.313 0 40 GIAB Fc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1Br 9485707 SIPFXBVLXIVODF-UHFFFAOYSA-N 389.253 4.345 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)c2ccc(Br)cc2)o1 9614782 RLTKOFNMEWRFQT-UHFFFAOYSA-N 379.235 4.376 0 40 GIAB Cc1ccc(C(=O)N(C)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1 10112095 WGKCYBPGKHIOPG-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1ccccc1CN1CCCCC1 10222484 WVYHQUFUKSQBAZ-UHFFFAOYSA-N 375.516 4.403 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10333364 NICMHMPKJFSBCD-GOSISDBHSA-N 393.531 4.453 0 40 GIAB Cc1nc(SCC(=O)N2c3ccccc3CC[C@H]2C)n(C[C@@H]2CCCO2)c1C 10380756 ODHGOMPTRCHSJR-BEFAXECRSA-N 399.560 4.139 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCc2ccccc2C1 10912928 CIJFWXIGJRQEDU-UHFFFAOYSA-N 378.394 4.033 0 40 GIAB Cc1ccc(-c2cc([C@@H]3CCN(C(=O)CC[C@H](O)c4ccccc4)C3)[nH]n2)cc1 12088167 XXYJYZJARQAEES-OFNKIYASSA-N 389.499 4.215 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12756217 LZECAOQZUPKCHH-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3ccccc3)cc2)cs1 12765365 AQRAKINWIIILQJ-HXUWFJFHSA-N 391.496 4.362 0 40 GIAB Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1 12884782 LWRIPDWKSQGZJW-UHFFFAOYSA-N 396.874 4.297 0 40 GIAB COc1ccc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)cc1OC 13690937 GJVHGXOYERZVPS-UHFFFAOYSA-N 389.440 4.085 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712088 RYPSELGLKKNREY-SFHVURJKSA-N 394.924 4.140 0 40 GIAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2ccco2)n(C(C)C)c1C 13718938 IRLRIEUPESCQHW-UHFFFAOYSA-N 386.473 4.364 0 40 GIAB Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccnc2)cc1 13759557 IWORCXSHXCBZNY-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1ccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)N2CCOCC2)o1 14196909 ULNHGLSIMKWNQO-MRXNPFEDSA-N 398.290 4.090 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1 15759360 CUPPGTRQTOYIDM-UHFFFAOYSA-N 395.261 4.298 0 40 GIAB COc1cccc(-n2c3c(c(SCc4cccc(C)c4)nc2=O)CCC3)c1 15840580 QTWAPJJTWPFRQD-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB COc1ccccc1CCNC(=O)c1ccc(OCc2ccccc2)c(OC)c1 17845450 KIKAKRFKAULQNO-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB C[C@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccc2c(c1)OCCO2 18109667 OPIBDPQXKRWBRP-AWEZNQCLSA-N 398.459 4.296 0 40 GIAB Cc1ncsc1C(=O)N1CCCC[C@H]1c1ccnc2cc(C(C)(C)C)nn12 19562166 IMIKLKNAOUSJKL-AWEZNQCLSA-N 383.521 4.159 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)cc2c1C 19582652 XOBKGTOESBWCCG-KRWDZBQOSA-N 392.503 4.418 0 40 GIAB CC[C@@H](NC(=O)c1cc2cccc(OC)c2nc1C)c1c(C)nn(CC)c1C 19664863 HRHVZYBOYFLUCH-GOSISDBHSA-N 380.492 4.266 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3ccccc3F)cc2)(C(N)=O)CC1 19700528 OUFBCBGCTIIQLU-UHFFFAOYSA-N 396.506 4.175 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)c2cc(COc3ccccc3F)on2)c1 19714679 ZYSRNGIGTHHQAS-FQEVSTJZSA-N 396.418 4.379 0 40 GIAB Cc1nc([C@@H]2CCCCN2Cc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 19765732 GQGVXAILSFKCEO-NRFANRHFSA-N 396.510 4.277 0 40 GIAB CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccccc1Cl 19928308 QILZGWZSGGMAFB-UHFFFAOYSA-N 386.908 4.374 0 40 GIAB CCOc1cccc(CNC(=O)COc2cc(C)c(Br)c(C)c2)c1 19932537 POLPMDFCAGHZMI-UHFFFAOYSA-N 392.293 4.160 0 40 GIAB COc1cc(NC(=O)COc2cccc(C)c2C)ccc1-c1ccc(CO)o1 20144026 MZTKLRCTGCRNDV-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB COc1ccc([C@@](O)(CC(C)C)[C@H](CN2CCOCC2)c2ccccc2)cc1 20440776 CQDLQCAGLLFFQK-RPWUZVMVSA-N 383.532 4.045 0 40 GIAB O=C(COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccccc1 21543324 LQZYPOCSPHAYIU-QFIPXVFZSA-N 386.403 4.181 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)sc2C)c(C(F)(F)F)c1 21963522 RPPVTHRSHNSBJT-UHFFFAOYSA-N 392.424 4.143 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)NCCc3ccccc3)ccc21 22508841 NYYRUCLSMGKDPM-UHFFFAOYSA-N 395.503 4.212 0 40 GIAB CCCC(=O)N(CCCN1CCOCC1)c1nc2c(C)ccc(Cl)c2s1 22997910 QVQCRBQZJKKCRP-UHFFFAOYSA-N 395.956 4.114 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCCCO[C@@H](C)c1ccccc1 23021915 NHWPRYGDZCLYMA-HNNXBMFYSA-N 386.517 4.303 0 40 GIAB CN1CCc2nc(NC(=O)c3sc4cc(F)ccc4c3Cl)sc2C1 23608153 IZTQJRMBGIKKMS-UHFFFAOYSA-N 381.885 4.391 0 40 GIAB Oc1ccc(N2CCN(Cc3c(-c4ccccc4)nc4ccccn34)CC2)cc1 23936387 FQOHQWBNIQUQCJ-UHFFFAOYSA-N 384.483 4.029 0 40 GIAB COc1ccc(CCC(=O)Nc2ccnn2Cc2ccccc2Cl)cc1F 24992711 RTXMTJZUXDEUMT-UHFFFAOYSA-N 387.842 4.304 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(-c2ccncc2)s1 28221408 JGWLPXVTOQOZIP-VIFPVBQESA-N 395.271 4.313 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(COc2ccc3c(c2)OCO3)o1 28223635 QOZYBKQRNNGSCV-UHFFFAOYSA-N 377.396 4.328 0 40 GIAB CCc1ccccc1NC(=O)c1c(-c2ccc(OC)cc2)nnn1CSC 32611878 AQJMINNZEYZFFY-UHFFFAOYSA-N 382.489 4.089 0 40 GIAB CCCn1c(-c2ccc(OCC(=O)N3CCCC3)c(OC)c2)nc2ccccc21 32750820 ZWSZQYJZPVIUKE-UHFFFAOYSA-N 393.487 4.123 0 40 GIAB Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1cccs1 32836100 KCYZXPABYBCJNQ-HXUWFJFHSA-N 395.528 4.310 0 40 GIAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3)o2)cc1C 33644930 VJZNXBAPAMOXHD-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=c1c2scc(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1 38653562 QFZNDRFEDOTPKR-UHFFFAOYSA-N 398.285 4.331 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@H]2CCCN(C(=O)C(C)C)C2)cc1 40050948 BWYGLFGMKQHBLV-KRWDZBQOSA-N 396.487 4.321 0 40 GIAB CCc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)N2CCCCC2)cc1 40087616 AKPCTBAJHQHPPB-UHFFFAOYSA-N 396.487 4.145 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)Nc3cccc(CN4CCOC4=O)c3)s2)o1 40142464 JLNYOGKJJNWTGW-UHFFFAOYSA-N 397.456 4.224 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)NCCc1ccc(C(F)(F)F)cc1 40144566 ODBFJXPIKGHVRS-UHFFFAOYSA-N 390.405 4.051 0 40 GIAB CCOc1c(Cl)cc(C(=O)NCCOc2ccccc2OC)cc1Cl 41157526 KSDWHHVWYMAYSV-UHFFFAOYSA-N 384.259 4.210 0 40 GIAB C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12 43208569 CKLPLPZSUQEDRT-YLVJLNSGSA-N 390.245 4.344 0 40 GIAB in-vitro CC(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 44874991 RKXWLRHSIRZABL-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 47156158 ZLHVDEQKUYLEHV-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(-c2cnco2)cc1)c1cccc(OC)c1 47827264 CKTMHXXKSCWTKB-NRFANRHFSA-N 393.487 4.163 0 40 GIAB CC(=O)c1c(F)cccc1N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 52427659 XKOVEBRJUVZGDN-UHFFFAOYSA-N 390.842 4.242 0 40 GIAB FC(F)(F)c1cnc(Sc2nnc(NC[C@H]3CCCO3)s2)c(Cl)c1 52720745 WGJPSWUDYRSEOV-MRVPVSSYSA-N 396.847 4.347 0 40 GIAB COCCOc1ncccc1C(=O)Nc1ccc(SCc2cccnc2)cc1 53180526 HMPNGURESMVCRU-UHFFFAOYSA-N 395.484 4.046 0 40 GIAB COc1cc(NCC(=O)N2CCc3ccccc32)ccc1NC(=O)OC(C)(C)C 55866086 NZNBPPLHYKWDST-UHFFFAOYSA-N 397.475 4.043 0 40 GIAB Cc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2ccc(Cl)cc12 57747125 QGGOPHWMGMUOSO-UHFFFAOYSA-N 383.879 4.399 0 40 GIAB Oc1cccc(CN(Cc2ccc(Br)cc2)C2CCC(O)CC2)c1 58265148 YWCWLCMCADTMTL-UHFFFAOYSA-N 390.321 4.460 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)NCC2(c3ccccc3)CC2)c(OC)c1 59291935 LVFDVLDGGBNXOZ-FQEVSTJZSA-N 380.488 4.282 0 40 GIAB O=C(NC1CCCCC1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787975 GQIUWHHEZBUXLP-UHFFFAOYSA-N 387.892 4.139 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)ccc1Oc1cccnc1 65538167 AXPYXHGWWWQCIZ-NRFANRHFSA-N 391.402 4.453 0 40 GIAB Cc1cccc(CN2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)n1 67851521 KBRUCAJUYKTISR-UHFFFAOYSA-N 381.863 4.206 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)[C@H]1C[C@@H]1c1ccccc1Cl 70830952 RVPGRAHAHGSJDQ-KEYYUXOJSA-N 383.797 4.312 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccnc(Nc2ccccn2)n1 72377535 OTQGRJINZTXSQC-QGZVFWFLSA-N 379.851 4.246 0 40 GIAB COc1cccc([C@@H]2CC(=O)Nc3ncn(-c4cccc(C(F)(F)F)c4)c32)c1 78546746 GIJLRMRCZGFHRH-INIZCTEOSA-N 387.361 4.374 0 40 GIAB C[C@@H]1CSc2ccc(Br)cc2[C@H]1NCC(=O)N1CCCCCC1 95466615 XMLLCCIUXLDPIX-ACJLOTCBSA-N 397.382 4.224 0 40 GIAB NC(=O)Nc1cccc2c1CCCN2Cc1ccc(F)cc1Br 95973195 KDBSKUXKWLHAMU-UHFFFAOYSA-N 378.245 4.032 0 40 GIAB COc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2CCO)cc1 100053497 NOIIJGZLKYGGKY-QOCHGBHMSA-N 392.427 4.051 0 40 GIAB CSc1ccc(CCC(=O)NC[C@H]2CCCN2c2nc3ccccc3o2)cc1 206772923 KTLIUDUMULXYOX-QGZVFWFLSA-N 395.528 4.268 0 40 GIAB COc1ccc(CC(=O)N2CCS[C@@H](c3ccccc3C)CC2)cc1OC 219279045 NXOWASUDUYPOCZ-OAQYLSRUSA-N 385.529 4.262 0 40 GIAB O=C(c1cc2ccccn2c1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220921834 YNVXUNYCUONHMJ-HNNXBMFYSA-N 392.484 4.146 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCc1ccccc1 223136619 VQKOPZWBXBUFAQ-OAQYLSRUSA-N 380.532 4.341 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224167305 LEUVNTIAPJAQOU-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224840626 ASTOWMWINZZLGI-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225534305 CSAQRKARGAGAIC-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CC(C)(C)SCCNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578485 MQICJHDJMWKDLO-UHFFFAOYSA-N 386.964 4.339 0 40 GIAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225818627 VDNVCOPKFJFJJW-NRFANRHFSA-N 379.497 4.288 0 40 GIAB CCCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CC)CC1 257257486 KPVDVKHIOSEQCT-UHFFFAOYSA-N 392.543 4.441 0 40 GIAB CC(C)(C)CC(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(N)=O)CC1 257291099 QFQKKXIXRLBGID-UHFFFAOYSA-N 398.572 4.488 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@@H](O)c1ccc(-c2ccsc2)o1 390830062 IMHHUDJQHBOIEU-MRXNPFEDSA-N 375.877 4.444 0 40 GIAB Cc1cc(S(=O)(=O)NCCC(C)C)ccc1NC(=O)c1ccc(Cl)cc1 408609248 QPRFXNNQMXDUFB-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB COc1ccc2nc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)sc2c1 408623952 VQUZLESIXIXTSD-UHFFFAOYSA-N 386.326 4.122 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c(C)c1 409181611 DOJMNXGJOIICOX-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CC2(CCOCC2)C1 581047658 FQDMLMGOJWJMLZ-UHFFFAOYSA-N 388.414 4.079 0 40 GIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2ccncc2)ccc1=O 585219274 DMLYLXAHZPDETA-QGZVFWFLSA-N 396.450 4.172 0 40 GIAB O=C(Nc1ncc(CCO)s1)c1cccn1-c1c(Cl)cccc1Cl 1556866964 ANBRXXFQOJMHLL-UHFFFAOYSA-N 382.272 4.028 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@H](COc2ccncc2)C1 1775971495 QIBMFIUHDGQICR-AWEZNQCLSA-N 379.382 4.423 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3c2ccc(C(F)(F)F)cn2)nn1 1776009610 MCIAFRWBSABRJP-YIONKMFJSA-N 379.430 4.362 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3cccs3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242601 CIUBHIZBDPGPQB-YHELAOLJSA-N 394.544 4.179 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1nc(C(C)C)no1 29137947 VLQVFZMCQYMDLN-UHFFFAOYSA-N 379.775 4.306 0 40 GIAB C[C@@H]1CC[C@@H](C)N(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)C1 918195 XSNOFYJMPPDSQK-VXGBXAGGSA-N 392.381 4.269 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)c1 929301 FJVRJHBPXFUZIF-SZNDQCEHSA-N 399.516 4.039 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C(C)(C)C)cc3)N2C1=O 1100545 YBKDVIWUKSEAPW-NVXWUHKLSA-N 386.517 4.196 0 40 GIAB CCOc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccccc2)cc1 1370494 MDTBONVCLDKIBB-FGZHOGPDSA-N 378.516 4.401 0 40 GIAB Cc1nc(NC(=O)COc2ccccc2)sc1-c1nc(-c2cccs2)no1 31815994 IICBHOMOWSXXBU-UHFFFAOYSA-N 398.469 4.248 0 40 GIAB CCc1nc2sc3c(c2c2nnc(SCc4ccccn4)n12)CCCC3 4848086 XPEADTDTTUOZRF-UHFFFAOYSA-N 381.530 4.468 0 40 GIAB Cc1ccc(NC(=O)NCC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1 6426814 NORCJOVGPXIVMJ-UHFFFAOYSA-N 380.492 4.369 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)O)[nH]1 6588271 XTGAPYRUSBFRCZ-YVLHZVERSA-N 385.420 4.049 0 40 GIAB Cc1cc(NC(=S)NC(=O)CC(C)C)cc(-c2nc3ccccc3o2)c1O 6613129 AHGFRAPUDZODJS-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB C[C@H](NC(=O)CCOc1cccc(Cl)c1)c1ccc2c(c1)OCCCO2 32284258 ULSXAFBZDNWCCG-AWEZNQCLSA-N 375.852 4.148 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCCSCc1c(F)cccc1Cl 8041765 IREWULCBTBGYJJ-ZDUSSCGKSA-N 397.899 4.305 0 40 GIAB Cc1cc(Cl)c(C(C)C)cc1OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102399020 VOQXGIAYJVFITF-GJZGRUSLSA-N 391.895 4.243 0 40 GIAB Cc1ccccc1COc1ccccc1[C@@H]1SCC(=O)Nc2[nH]nc(C)c21 21525150 BLUFAWOUWPMCPF-FQEVSTJZSA-N 379.485 4.380 0 40 GIAB Cc1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)sc1C 29928224 QHIIWZGRDKOEBT-UHFFFAOYSA-N 382.451 4.342 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)cc1 2743456 KTYHINSFOQDPPD-WKUAPKQTSA-N 379.508 4.121 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1 33097570 JZHVWFPQWGCZSK-HNNXBMFYSA-N 394.258 4.102 0 40 GIAB COc1ccc(OC)c(NC(=O)Cn2ccc3cc(Br)ccc32)c1 12322263 XLOQPHMIEWTBOW-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)Nc2cccc3cccnc23)n1 22523472 LYJPANTWSCEFQO-UHFFFAOYSA-N 376.441 4.471 0 40 GIAB CC(C)(C)C(=O)NCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 22522862 WOFOGGOKVHJIEF-UHFFFAOYSA-N 399.457 4.187 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@H]3[C@@H]2c2ccccc2O4)c1 105367610 VCNRGLNHTJJNCG-QBVRBKIRSA-N 390.483 4.051 0 40 GIAB C[C@H](NC[C@H](c1ccccc1)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 22793298 GUNZLIHKKYTFCQ-SCLBCKFNSA-N 380.319 4.213 0 40 GIAB COc1ccc(-c2csc3c(=O)n(Cc4ccc(F)cc4)cnc23)cc1OC 23126660 CPRPLKIZPNJWBP-UHFFFAOYSA-N 396.443 4.330 0 40 GIAB Cc1sc2ncn(CC(=O)Nc3cc(Cl)cc(Cl)c3)c(=O)c2c1C 935944 VIXFRCJXDRDJAE-UHFFFAOYSA-N 382.272 4.020 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC([C@H](O)c2ccccc2)CC1 23384242 ZHCVPCJAFJMERL-HXUWFJFHSA-N 387.907 4.470 0 40 GIAB Cc1cc(C(=O)CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)s1 23718796 QXHOQKVBSCEYTI-RMKNXTFCSA-N 396.556 4.185 0 40 GIAB CCc1c(C(=O)Nc2ccc(NC(C)=O)cc2)cnn1-c1cccc(Cl)c1 24536677 GNPWWBQHFDWATL-UHFFFAOYSA-N 382.851 4.299 0 40 GIAB C[C@@H](SCCOc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2 25217735 OHXNGIRUEYZLIZ-CYBMUJFWSA-N 393.892 4.250 0 40 GIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1 59502232 ZUDGDHQQRJZYIR-UHFFFAOYSA-N 390.826 4.241 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10324389 GNWJUBUBNMZRCV-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 10371785 RMNILWFFLSUHFU-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccc(F)cc1C(=O)CSc1n[nH]c(/C=C/c2cccs2)n1 10575193 REZGHANPEFCLCI-FNORWQNLSA-N 375.450 4.159 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2C)c(-c2cccc(Cl)c2)n1 57527635 IPCDHHBANYQXRS-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB CCCCCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(C(F)(F)F)C1 409358419 SXHILIASSJLZQP-KRWDZBQOSA-N 388.455 4.339 0 40 GIAB O=C1C[C@H](C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2N1 10381696 ASCGEJFPTJAAMM-FQEVSTJZSA-N 390.414 4.360 0 40 GIAB Cc1cc(C)c(CNC(=O)COc2ccc(-c3ccccc3)cc2Cl)c(=O)[nH]1 10459012 KCUYRGZXMASTMP-UHFFFAOYSA-N 396.874 4.007 0 40 GIAB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)c1 409368383 SRVMVLSDQCNDCD-BAMDZGJYSA-N 399.446 4.007 0 40 GIAB Cc1nc2oc3c(NCCCOC(C)C)ncnc3c2c2c1COC(C)(C)C2 2214552 WPOOTNOHHCDHAQ-UHFFFAOYSA-N 384.480 4.158 0 40 GIAB O=C(c1ccc(Cn2cccn2)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 11076083 MUDWCKHCOWOQKR-UHFFFAOYSA-N 382.467 4.342 0 40 GIAB COc1ccc([C@@H](NC(=O)c2oc3ccccc3c2C)c2nccn2C)cc1 12739400 GDDVYZHOVXOCAB-LJQANCHMSA-N 375.428 4.003 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)CCCc3c[nH]c4ccccc34)c2c1 18192249 VPGZBNVVARXLQF-UHFFFAOYSA-N 375.472 4.339 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28237757 VDNBZKWKHQWXDY-SNVBAGLBSA-N 375.778 4.462 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2ccc(C)cc2)c1 4549932 XZLDKFKIIHPSHZ-UHFFFAOYSA-N 382.437 4.002 0 40 GIAB O=C1CSc2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2N1 14255215 ZUYXUWVQNJGRQP-HNNXBMFYSA-N 395.509 4.318 0 40 GIAB COC(=O)c1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2OC)cc1 4708911 MGLZQALNHOCBLD-OAQYLSRUSA-N 388.423 4.253 0 40 GIAB C[C@H](CC(=O)Nc1cccc(Br)c1)CC(=O)N1CCCCCC1 4700875 JAJBPEODHLDWOK-CQSZACIVSA-N 381.314 4.207 0 40 GIAB COc1cc(OC)c(N[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1Cl 5959997 WHVXEHIHJCZNEZ-CXAGYDPISA-N 388.895 4.351 0 40 GIAB CCc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 7808098 ZTMHULDCTFPCHV-UHFFFAOYSA-N 375.472 4.328 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ncc(-c2ccccc2)o1 8092837 GVOOBBXIYNOMJP-UHFFFAOYSA-N 385.851 4.074 0 40 GIAB CC(C)(C)OC[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71745709 PGPAKWBBCOPCSF-HNNXBMFYSA-N 397.471 4.041 0 40 GIAB O=C(CSCC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCC[C@@H]1C(F)(F)F 97010977 PAGJQVQFCXONDR-UONOGXRCSA-N 393.858 4.493 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 72300982 SDOCKBNRWXASIE-JEBQAFNWSA-N 385.335 4.062 0 40 GIAB CC[C@@H](C)Oc1cccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)c1 20528836 QHBDJQYTTJQQKR-CYBMUJFWSA-N 393.472 4.282 0 40 GIAB CCCCNC(=O)[C@H]1CC[C@@H](C)N(c2nc(C)nc3sc4c(c23)CCC4)C1 84744518 VTCDOZYUWYISSU-HIFRSBDPSA-N 386.565 4.010 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2ccc3ncccc3c2)S1 95474249 OGWYASQCLXZJQN-GOSISDBHSA-N 380.473 4.375 0 40 GIAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1 409328806 BBGDXZAHITUPOV-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC[C@H]1c1ccc(F)cc1 79072496 QTLIJRRQYJDPDD-NRFANRHFSA-N 391.446 4.405 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1 408623281 SGACKAZOWSNGKS-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB COc1ccc([C@@H](CNc2cc(-c3cc(C(C)C)n[nH]3)nc(C)n2)N(C)C)cc1 72373217 KAPGOMJPQIOIIE-OAQYLSRUSA-N 394.523 4.022 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CCCN(C)S(=O)(=O)c1ccccc1 219716899 ZATKRVAUUPSJRI-UHFFFAOYSA-N 388.533 4.158 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2cccs2)no1 219353429 KMIJTHZKRTUSBM-QGZVFWFLSA-N 393.468 4.425 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)c1C 71327993 RJFSXFBGTZQBJN-UHFFFAOYSA-N 389.499 4.234 0 40 GIAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3nn(C)cc3C)nc2c1 38508712 BLTGLIXZZLZRSW-UHFFFAOYSA-N 391.500 4.197 0 40 GIAB CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1 217456225 YXNUXRGSTBONJR-HNNXBMFYSA-N 394.537 4.154 0 40 GIAB Cc1ccc2c(Nc3ccc(F)c(C)c3)c(C(=O)N3CCSCC3)cnc2n1 49004963 QLYHGRNFSJXVFG-UHFFFAOYSA-N 396.491 4.318 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)c(C)n1 225867727 BMDDUUAIQUAKIK-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 225527761 GNVUDGXEYLLUAH-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)Cc1ccc(-n2cccn2)cc1 43277862 SKINTYQHIPRNHZ-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225097404 NLJIMARZOUZLKB-PMACEKPBSA-N 380.532 4.260 0 40 GIAB Cc1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)cc1Cl 225648696 CYECHGZMMFTOGO-UHFFFAOYSA-N 387.936 4.257 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)SCc3ccccc3)s2)cc1 224893690 BINIOWCLWYORMT-CYBMUJFWSA-N 385.514 4.474 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44933127 RHSZMCNAFRXVCS-QFBILLFUSA-N 386.923 4.438 0 40 GIAB CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccc(O[C@H]2CC2(F)F)cc1 528401600 XPKXWQXVPUQZSR-INIZCTEOSA-N 384.386 4.073 0 40 GIAB COc1ccc(CNC(=S)Nc2nc(C)cc(Oc3ccccc3)n2)cc1 225932338 GRNBTRUIMUEFQI-UHFFFAOYSA-N 380.473 4.073 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)Nc1ccccc1C(=O)N1CCCCC1 224160087 GEZMWJFEZHUQRF-UHFFFAOYSA-N 392.499 4.209 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)NCc1ccccc1CN1CCCCC1 224836715 YAZLAPVBDOFPQI-QFIPXVFZSA-N 380.532 4.455 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 222921347 MTMSJWDCGKKOOG-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(Br)cc2)cc1 225555866 JQAPGIWWDBYQEZ-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3cnc(N(C)C)nc3)cn2CC2CC2)cc1F 96037644 OSWCXLAZVTVAQC-UHFFFAOYSA-N 393.466 4.121 0 40 GIAB CN1CCn2c(-c3ccc(F)cc3)cnc2C12CCN(Cc1ccsc1)CC2 96263354 AMBVHJUMTHVBBR-UHFFFAOYSA-N 396.535 4.187 0 40 GIAB COc1ccc(CCN2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)cc1 257237653 HHMMPOCQBCRLLG-RUZDIDTESA-N 388.511 4.297 0 40 GIAB O=C(Cc1cn2ccccc2n1)Nc1cc(-c2cccc(Cl)c2Cl)[nH]n1 1645905790 JRDLNESVAYZIIP-UHFFFAOYSA-N 386.242 4.212 0 40 GIAB Cc1cc(C)n(-c2nc(CCNC(=O)c3cc(Cl)ccc3Cl)cs2)n1 90609314 PDHREPCJBZQZEI-UHFFFAOYSA-N 395.315 4.225 0 40 GIAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265158 XEGOTKUJMZVUAZ-JYAXBFRTSA-N 398.455 4.092 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc(-n2cncn2)cc1 5245978 RAFNUGJXQLGQHC-GOSISDBHSA-N 398.466 4.191 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)c1 5435535 UUBIKEOWDKNHRS-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1cccc(C)c1)c1csc2ccccc12 5572742 XODBNVAUBLQYCF-QHCPKHFHSA-N 397.540 4.331 0 40 GIAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OC(C)C 5846597 QAGJXUNSVIOHIC-MHWRWJLKSA-N 386.835 4.233 0 40 GIAB CCNC(=O)c1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1 12542100 DTRMTQCFCBDOGO-UHFFFAOYSA-N 384.439 4.028 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1 12973623 KCLPDDXGFBIGSB-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1cc(-c2ccc(Cl)cc2)on1 14333481 PMECDKQTBCRYNT-UHFFFAOYSA-N 380.835 4.083 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2C)cc1 15348678 RJCUOBWNXGKCMI-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(C1CCC1)N(Cc1cc(-c2ccccc2)cn2nnnc12)C1CCCCC1 19374009 DYPCFMAGYGPSCM-UHFFFAOYSA-N 389.503 4.253 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)C1CCC1 19400542 HKHIBFGKJVGZOA-PGRDOPGGSA-N 399.485 4.229 0 40 GIAB CC(C)CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2ccccc2F)CC1 19446702 URTHDCIJVHOKLV-HSZRJFAPSA-N 383.511 4.336 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4cc(C5CC5)n[nH]4)C3)cc2c1C 19582654 LHGVIAWGQXNAJI-QGZVFWFLSA-N 390.487 4.172 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc(C2CCN(Cc3ccnn3C)CC2)n1 19691660 FWGGFUUSJOHSIC-UHFFFAOYSA-N 378.495 4.233 0 40 GIAB COc1cc(NC(=O)c2cnc(-c3ccccc3)nc2C)c(OC)cc1Cl 154451161 ZRRJTPYCNYIMDO-UHFFFAOYSA-N 383.835 4.375 0 40 GIAB CC[C@H](C)n1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 7495260 FZGPELLLOCQVOK-QCUKBLKESA-N 379.460 4.017 0 40 GIAB Cc1ccccc1-c1ncc(CN2CCC[C@](O)(c3ccc(F)cc3)CC2)cn1 12188853 ACLWVUIGHDHGKQ-XMMPIXPASA-N 391.490 4.465 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)N1CCC[C@](O)(c2ccc(F)cc2)CC1 19581565 FIWCKQBUCIBJEV-JOCHJYFZSA-N 383.419 4.100 0 40 GIAB FC(F)(F)c1cccnc1N1C[C@@H]2CN(Cc3csc(C4CC4)n3)C[C@H]2C1 1888876408 DHYYFXQAOZKVIU-KBPBESRZSA-N 394.466 4.003 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)NC[C@@H](O)c1ccc(F)c(F)c1 31301454 GCSGYYIDJPSGIZ-LJQANCHMSA-N 381.378 4.257 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NCCCN1CCCCCC1=O 36674429 UGPVGLQXDJECKO-UHFFFAOYSA-N 378.516 4.118 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)NC2(C)C 4275292 DSNWJLJKOWHAQB-UHFFFAOYSA-N 392.546 4.398 0 40 GIAB Cc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(F)cc3C)cs2)cc1 4570692 DBDJSXLJENCLKV-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccco3)nc12 5142392 MPBXWWMGHBVCNG-UHFFFAOYSA-N 379.441 4.448 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(F)c(F)c3)ccc21 8958945 HBGMTHBZVDLSDL-UHFFFAOYSA-N 388.414 4.379 0 40 GIAB COc1ccc2ccccc2c1CCC(=O)NC[C@H]1CCCN1c1nccs1 206779152 JDVQBWUDCYHTJP-QGZVFWFLSA-N 395.528 4.023 0 40 GIAB CCn1c2ccccc2c2cc(CN(C)C(=O)CCN3CCSC3=O)ccc21 40001087 MSZLLIOKUFUOAU-UHFFFAOYSA-N 395.528 4.332 0 40 GIAB CCn1c(NC(=O)Cc2csc(-n3c(C)ccc3C)n2)nc2ccccc21 40131667 HPBOBQRQZFWOSZ-UHFFFAOYSA-N 379.489 4.101 0 40 GIAB Cc1cc(C)c(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)c(C)n1 717948 GZEISESMHNKPKU-UHFFFAOYSA-N 399.344 4.205 0 40 GIAB Cc1cccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1 1773774 CEWRCKZSOPQWLD-AWEZNQCLSA-N 386.517 4.078 0 40 GIAB CC(=O)NCCc1nc2ccccc2n1CCCOc1cccc2ccccc12 2431143 UHESSJDGJKXLPZ-UHFFFAOYSA-N 387.483 4.337 0 40 GIAB CCSc1nc(NCCN(C)C)c2c3c(sc2n1)CO[C@](C)(CC)C3 2434798 LMPOGEWTVZMRJB-GOSISDBHSA-N 380.583 4.018 0 40 GIAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C2 2562186 QEYUYXDBMGXISD-QLJPJBMISA-N 376.305 4.131 0 40 GIAB Cc1cc(OCC(=O)OC(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 3234296 FBJVUSDPTKPTOR-UHFFFAOYSA-N 380.440 4.331 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)COc1ccc(Cl)cc1 3295877 VAXQGDSSFXFRIM-CQSZACIVSA-N 375.852 4.414 0 40 GIAB COc1ccc(C)cc1NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 3446758 YZIDNWOVBUXOMK-UHFFFAOYSA-N 392.242 4.271 0 40 GIAB Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)n2c2ccccc12 3496044 OGXMJXOSVSZEJY-GFCCVEGCSA-N 397.891 4.359 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)C(C)(C)C)c3ncnn32)cc1 4732775 PTDDDGYUQXXIKS-WOJBJXKFSA-N 390.487 4.400 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1 5352499 DHKWCTUHPRXWKA-KRWDZBQOSA-N 380.488 4.023 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C/C=C/c1ccccc1 5369485 KFKQPKQYDZRJAO-PWMUJQFMSA-N 397.478 4.363 0 40 GIAB COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 5470571 CKWXUBGTOKJCGU-ZDUSSCGKSA-N 382.441 4.003 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C(=O)N2CCCCC2)c2ccccc2)n1C 5474787 OKMOSEIDKXGSCB-SFHVURJKSA-N 396.516 4.229 0 40 GIAB CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 5505238 FJBNCKWDHJTREY-LJQANCHMSA-N 392.528 4.421 0 40 GIAB Cc1cc(C)cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c1 5696266 LXYVAIIWUULVSL-NSHDSACASA-N 382.485 4.083 0 40 GIAB O=C(CCCc1nc2ccccc2s1)OCc1nnc(-c2ccccc2)o1 6140874 LKMDOOCZTCDWBC-UHFFFAOYSA-N 379.441 4.412 0 40 GIAB CSc1nc2ccc(NC(=O)c3cncc(Br)c3)cc2s1 6898794 KTKYPVSFKHQLFH-UHFFFAOYSA-N 380.292 4.428 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1c(-c2ccccc2)noc1C 7718774 DOZZESPMVRVJBO-UHFFFAOYSA-N 392.415 4.345 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 8050575 HILNTLMMVZYSCN-KXOMFBTKSA-N 378.516 4.010 0 40 GIAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)COc2ccccc2Cl)cc1 8273478 OJMIBGUZBBTYQO-UHFFFAOYSA-N 383.879 4.299 0 40 GIAB COc1cc(COc2ccc(NC(C)=O)cc2)c(OC)cc1Br 8735280 RRNLKWKIEWWIOX-UHFFFAOYSA-N 380.238 4.004 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C(=O)NCCc3ccccc3)cs2)cc1 9317804 HTXXVBOSEBKCQU-UHFFFAOYSA-N 380.473 4.068 0 40 GIAB COc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1 9422219 PLRACDPVSCGWMI-QFIPXVFZSA-N 388.423 4.191 0 40 GIAB Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccn2)c1 9497643 DLQWRBUIPAEXOJ-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 11691590 WQNBPFABBLPKJJ-UHFFFAOYSA-N 386.860 4.192 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN4C[C@H]5CCCC[C@@H]5C4)n3)cc2)n1 12337172 BKXCANRFTVQIGA-RTBURBONSA-N 375.476 4.124 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Nc2cccc(-c3csc(C)n3)c2)cc1 12545553 TZKBGZZFCMRGJN-AWEZNQCLSA-N 381.501 4.244 0 40 GIAB O=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)C[C@@H]1CN1CCCC1 12650996 RWSANADENYLJKX-PKTZIBPZSA-N 394.515 4.079 0 40 GIAB Cc1cc(/C=C/C(=O)NCc2ccc(NC(=O)C3CC3)cc2)c(C)n1C1CC1 12786717 RMZLCXLOTABTFS-KPKJPENVSA-N 377.488 4.118 0 40 GIAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1ccc(C(=O)O)cc1 12992867 RUFPNJWAJWCQIW-UHFFFAOYSA-N 386.860 4.400 0 40 GIAB COc1ccccc1NC(=O)Cc1csc(NC(=S)Nc2ccccc2)n1 13478182 MTPBIYCXUSZVHH-UHFFFAOYSA-N 398.513 4.142 0 40 GIAB COc1ccc(CCN[C@H]2c3ccccc3C(=O)N2C2CCCCC2)cc1OC 13896203 SRAXQYDHTXBAJZ-HSZRJFAPSA-N 394.515 4.323 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1ccccc1 14117971 PYNDSWDSQSXWER-INIZCTEOSA-N 384.819 4.029 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)cc3c2C1 15951963 DSWOCDNFSZARQB-CQSZACIVSA-N 393.462 4.143 0 40 GIAB C[C@H](NC(=O)COc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 16681153 SHYDSPHHVMNVIM-INIZCTEOSA-N 375.424 4.339 0 40 GIAB O=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1Cc1cc2c(cc1O)OCC2 17020875 SKBJECZLTIIBTN-UHFFFAOYSA-N 396.446 4.335 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)c(C)c1 19132661 MPJOBHHDQVHSQN-QGZVFWFLSA-N 377.488 4.353 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2ccc(Cl)cc2)cc1OC 20456526 RNEAHRANCCUVKO-UHFFFAOYSA-N 379.909 4.249 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccccc1F 21580812 DZDJUWLXSZIQFN-UHFFFAOYSA-N 391.402 4.395 0 40 GIAB COc1ccc(CCS(=O)(=O)NCC2(c3cccs3)CCCCC2)cc1 23237771 ZANBNOLEVCHPSP-UHFFFAOYSA-N 393.574 4.121 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@]1(C)CC1(Cl)Cl 23263254 JPHDTBHUAGGOME-CQSZACIVSA-N 397.224 4.076 0 40 GIAB COC(=O)c1ccoc1COc1ccc(Br)cc1Br 24038777 XNXFSJBBGIWVLU-UHFFFAOYSA-N 390.027 4.170 0 40 GIAB COc1cc(CNC(=O)Cc2c(Cl)cccc2Cl)ccc1OC(F)F 26384305 MSBZTPIIYOQWHV-UHFFFAOYSA-N 390.213 4.462 0 40 GIAB CC(C)OCc1ccccc1CNS(=O)(=O)c1cc(Cl)ccc1Cl 28043633 KXBTXUAKUZGKQK-UHFFFAOYSA-N 388.316 4.397 0 40 GIAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1Cl 30753665 BRAPQQOHZNJLEX-UXBLZVDNSA-N 389.835 4.186 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NC4CCCC4)cc3)n2)cc1 32578771 PEWHUHMYKBFRBP-UHFFFAOYSA-N 377.444 4.150 0 40 GIAB O=c1cc(CN[C@H](Cc2ccccc2)c2ccccc2)nc2ccc(Cl)cn12 32759580 FFOBEHRENXQWFP-OAQYLSRUSA-N 389.886 4.422 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 32900790 MHFGFXYHTIZIMU-ZDUSSCGKSA-N 399.878 4.109 0 40 GIAB CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1cccc(Cl)c1 33782961 ZJMNSNKVQBYBMJ-UHFFFAOYSA-N 391.920 4.325 0 40 GIAB O=C(NCCc1ccc(OCc2ccccc2)c(O)c1)OCc1ccccc1 34514255 GSEDVGWVNCVJCK-UHFFFAOYSA-N 377.440 4.440 0 40 GIAB in-vitro Cc1nn(C)c(C)c1-c1nn2c(-c3cc(Cl)cc(Cl)c3)nnc2s1 36358260 HYSQWWUKNVXGBI-UHFFFAOYSA-N 379.276 4.177 0 40 GIAB O=c1[nH]c(Nc2ccc(Cl)cc2Cl)nc2nccc(-c3ccccn3)c12 36358500 CEZGNIXWBIKHTG-UHFFFAOYSA-N 384.226 4.431 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2ccncc2)cc1 40073586 KLWNUSNEFWCDFK-UHFFFAOYSA-N 399.372 4.283 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c(C)c1 40115127 PAJARKXPQPNNBG-UHFFFAOYSA-N 396.487 4.037 0 40 GIAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc2oc(=O)[nH]c2c1 44756041 NCFQKQUHGKJOOS-UHFFFAOYSA-N 395.440 4.271 0 40 GIAB CCOc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 44837307 IQEGAQQZZBXMBM-UHFFFAOYSA-N 386.249 4.490 0 40 GIAB CCc1cc(NC(N)=S)cc(C)c1NC(=O)c1ccccc1Br 45891109 AICYRGKYVAGYKP-UHFFFAOYSA-N 392.322 4.228 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 46509707 YUKRGMDDKJQVKE-OAHLLOKOSA-N 380.366 4.219 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccccc1 46898227 WTGOHEMUFYWYRO-HXUWFJFHSA-N 385.552 4.208 0 40 GIAB COc1cc(OC)cc(-c2noc(-c3cc(-c4ccc(C)c(C)c4)n[nH]3)n2)c1 46914242 MBZBWTOJVKOBDW-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB COCCOc1ccc([C@@H](C)NC(=O)c2cc(Cl)ccc2F)cc1OC 48361732 WIATYCLWJHJBRO-GFCCVEGCSA-N 381.831 4.004 0 40 GIAB CCN(C(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21)c1cccc(C)c1 51316167 QPGLPPINBKJSRQ-UHFFFAOYSA-N 380.488 4.071 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)c2ccc3ncsc3c2)cc1OC 55715276 BSFHZAIZTWGTPQ-UHFFFAOYSA-N 376.865 4.287 0 40 GIAB C[C@H](CC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)c1ccc(C(F)(F)F)cc1 57396922 ORCUEEHNUFZHSM-KUHUBIRLSA-N 392.421 4.145 0 40 GIAB COc1ccccc1NC(=O)CSc1nccc(-c2ccc(C)c(C)c2)n1 57519692 JTUGITSFCDTKBF-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB Cc1ccccc1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57622227 PBFOOXZUJUULSF-UHFFFAOYSA-N 399.538 4.498 0 40 GIAB COc1ccc(-c2nsc3c2NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 66089832 NFKDIDCABMBNIW-CQSZACIVSA-N 380.425 4.022 0 40 GIAB O=C1c2ccccc2C(=O)N1CCSCc1nc2cccc3cccc([nH]1)c32 68732077 WPAVBSMOVJGMDY-UHFFFAOYSA-N 387.464 4.246 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1ccc2cc[nH]c2c1 70666285 OXLRHBCNAOERID-UHFFFAOYSA-N 376.412 4.163 0 40 GIAB biogenic CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCN(C(=O)N(CC)CC)CC1 72277198 CNAPSPXJAWUMEE-YADHBBJMSA-N 399.579 4.345 0 40 GIAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)C4CCN(C)CC4)C3)n2)c1 72350393 TUWJYKAIVOTRIN-JOCHJYFZSA-N 391.559 4.029 0 40 GIAB COc1cc(C)ccc1CN1CCC[C@@H]1c1cccc(Nc2cnccn2)n1 72375727 TUWGNKZONCILCD-LJQANCHMSA-N 375.476 4.269 0 40 GIAB CCc1nnc(Nc2cncc([C@@H]3CCCN3Cc3ccc(F)cc3)n2)s1 72376219 UCOJIOPCYULWER-INIZCTEOSA-N 384.484 4.110 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@@H]2[C@@H]2CCCCC2=O)c1 79066606 OKTKMVCCNVRGSA-VQTJNVASSA-N 399.535 4.361 0 40 GIAB O=C(Nc1cccc(N2CCOCC2)c1)c1cccnc1SC1CCCC1 84374344 YUYXVDZUESLIOC-UHFFFAOYSA-N 383.517 4.205 0 40 GIAB Cc1nc(CCC(=O)N(C)Cc2nc3ccccc3o2)oc1-c1ccccc1 89558239 ABVXTHUEIMGVKL-UHFFFAOYSA-N 375.428 4.382 0 40 GIAB O=C(NC[C@@H]1COC2(CCCC2)O1)Nc1ccccc1SC(F)(F)F 95459676 WNTWOEMJGOWKNE-LLVKDONJSA-N 376.400 4.106 0 40 GIAB Fc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3cnc4ccccc4c3)n2)c1 96112667 BJWDAQGGNOGQRI-QFIPXVFZSA-N 388.446 4.338 0 40 GIAB biogenic,in-vitro Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 219304178 OTASGUIQWJJXCR-OAHLLOKOSA-N 399.878 4.399 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 222393770 AXZXZVGMRXLGOZ-LJQANCHMSA-N 388.511 4.244 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cccc4c3CCCC4)n2)c1 223581207 LBHZEAKMUCBDFX-INIZCTEOSA-N 391.471 4.008 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 224074108 OUQIZSQXNLXWQY-QGZVFWFLSA-N 388.533 4.434 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c1 225026657 IFXODAXGHZYRFO-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB CCc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)cc1 225631293 YGZCCQFPDABMBD-CYBMUJFWSA-N 382.323 4.192 0 40 GIAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225702467 XHMLMKDJIUZROY-UHFFFAOYSA-N 376.503 4.007 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)c1 244403645 YLUFEBJIIZKRKY-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257274044 NJIRTHCKJYAKJD-IBGZPJMESA-N 396.878 4.385 0 40 GIAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)ccc1F 257287149 POSRQNBLKIQISW-DXANDOGBSA-N 389.511 4.489 0 40 GIAB CCCCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 408628497 UGCVFCOWSLSOFK-NSHDSACASA-N 395.594 4.001 0 40 GIAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1O 409109822 MBHGRALPWKFXES-UHFFFAOYSA-N 383.229 4.234 0 40 GIAB Cn1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21 409226922 WJXYWCWOBLKXMJ-YBFXNURJSA-N 376.437 4.098 0 40 GIAB CSCC[C@H](C(=O)Nc1ccc(Cc2c(C)n[nH]c2C)cc1)n1cccc1 524733725 KOJFGDUWVCRAFW-HXUWFJFHSA-N 382.533 4.352 0 40 GIAB CCc1ccc(NC(=O)N2CCCN(c3cc(OC)cc(OC)c3)CC2)cc1C 538773150 BEMRBTZDODHFQA-UHFFFAOYSA-N 397.519 4.319 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)C2(c3ccccn3)CC2)cc1Cl 1630625173 DJRPRKVWCNLEKD-HNNXBMFYSA-N 397.906 4.420 0 40 GIAB O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc21 646281 CEWBVWHRRYYRJS-QGZVFWFLSA-N 384.741 4.100 0 40 GIAB Cc1c(C(=O)OC(C)C)sc2ncn(Cc3ccccc3Cl)c(=O)c12 646384 QWEMAYJHVJHOMS-UHFFFAOYSA-N 376.865 4.033 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C(=S)NC2CCCCC2)cc1OC 933364 QOBBAMBJOLTSKQ-UHFFFAOYSA-N 399.560 4.308 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1cc(C)c(C)c(C)c1)C1CCCCC1 1710841 LODYVPREWYSIAK-HSZRJFAPSA-N 375.553 4.265 0 40 GIAB CCO[C@]1(C(=O)O)C[C@H](c2ccc(Cl)cc2)Nc2c(OC)ccc(OC)c21 1726150 CCIFMRDUNMNBKE-JLTOFOAXSA-N 391.851 4.231 0 40 GIAB CCCC(=O)Oc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OCC 2353899 PUSYJGHENWEGET-BOPFTXTBSA-N 397.402 4.274 0 40 GIAB CCOC(=O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl 2570534 VCMGBRBCLJJVOV-UHFFFAOYSA-N 387.667 4.135 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 3401813 VOPSVKVJUBXGPU-UHFFFAOYSA-N 395.462 4.186 0 40 GIAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCCOc1ccccc1F 3418124 NAXFGXBSIFQLQP-UHFFFAOYSA-N 393.414 4.243 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3552388 XKAKUXQZMWBGNG-UHFFFAOYSA-N 388.533 4.436 0 40 GIAB COc1ccc([C@@H](NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c2ccccc2)cc1 4523738 KCRUOQLEMKBFBG-BDTNDASRSA-N 393.483 4.348 0 40 GIAB Cc1cc(OC(=O)[C@@]2(C)CC2(Br)Br)ccc1Cl 4740702 CEHDQTMVBOFKQK-LLVKDONJSA-N 382.479 4.450 0 40 GIAB Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2cccs2)c1 4777309 YUDPPYFFAVRJRK-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 4860657 VEGHBJMYTHGHTB-UHFFFAOYSA-N 396.394 4.133 0 40 GIAB CCC(=O)O[C@]1(c2ccccc2)CCN(CC[C@H](O)c2ccccc2)C[C@@H]1C 5046329 SBMJPZHWBMSWKU-NGYIFUPDSA-N 381.516 4.301 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)C1 5175998 CEMCQMGCFGWODY-VXGBXAGGSA-N 397.566 4.399 0 40 GIAB Cc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2c1 5274563 CKXLBBXTRBFNOM-QFIPXVFZSA-N 397.478 4.094 0 40 GIAB CC1(C)CC(NC(=O)c2cccnc2-c2nc3ccccc3s2)CC(C)(C)N1 5322190 OTOXKMKGTNYIBY-UHFFFAOYSA-N 394.544 4.397 0 40 GIAB Cc1cc(C(=O)C[S@](=O)c2ccc(Cl)cc2)cc(C)c1OC(=O)N(C)C 5361951 RELDGQPIDIWDMV-AREMUKBSSA-N 393.892 4.008 0 40 GIAB COc1ccc(-n2c(SC[C@H]3CCCCO3)nc3ccccc3c2=O)cc1 5366014 GXDWUOWIWKZBTA-QGZVFWFLSA-N 382.485 4.056 0 40 GIAB CC[C@@H]1Oc2nc(SCc3ccccc3)nnc2-c2ccccc2N1C(C)=O 6397305 ZZXSFUTYEIJGPF-SFHVURJKSA-N 392.484 4.312 0 40 GIAB Cc1ccc(-c2c(C)sc3nc(CSc4nncs4)[nH]c(=O)c23)cc1 6465620 PHEIBSCRKOTFAE-UHFFFAOYSA-N 386.527 4.412 0 40 GIAB CCCCN1CN(CCCN(C)c2ccccc2)Cn2c1nc1ccccc12 6585875 MAZLXSMEBKEQFP-UHFFFAOYSA-N 377.536 4.400 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 6843286 MTPQURXNLDOLLQ-SFHVURJKSA-N 396.491 4.341 0 40 GIAB Cc1ccc2c(COC(=O)Cc3ccc(Br)cc3)cc(=O)oc2c1 6931827 TZEILDRVUVEFRF-UHFFFAOYSA-N 387.229 4.150 0 40 GIAB Cc1nc2ccc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2s1 6947339 VLVQVJNTLAFJRT-UHFFFAOYSA-N 387.892 4.407 0 40 GIAB CCCOc1c(Cl)cc(C(=O)NCc2ccc3c(c2)OCO3)cc1OCC 7262484 UWXHYSLDCCVJTL-UHFFFAOYSA-N 391.851 4.186 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCc1nc(-c2ccc(Cl)cc2)no1 7489146 NSNKYHDNPZWZQT-UHFFFAOYSA-N 397.891 4.402 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(F)ccc1C 7615941 ABYGUFAQKRLXOE-UHFFFAOYSA-N 393.461 4.326 0 40 GIAB CC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1 7779606 VDHCNRZHTLXYEG-UHFFFAOYSA-N 389.455 4.296 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 8310297 YSWXSBAUMQGFBW-IBGZPJMESA-N 380.488 4.240 0 40 GIAB COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2ccccc12 8342725 MOPCJFGUBSAVLR-UHFFFAOYSA-N 383.451 4.278 0 40 GIAB biogenic CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1ccc(-n2cncn2)cc1 8405326 DRCYXNLWMPYIST-UHFFFAOYSA-N 392.846 4.453 0 40 GIAB Cc1ccc(OCc2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1C 8706865 MNUBMBNWHFKHQN-UHFFFAOYSA-N 379.489 4.115 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c(OC)c1 8904034 CTFVFSXDGNUXAX-UHFFFAOYSA-N 383.444 4.446 0 40 GIAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc3nc(C)sc3c2)cc1 9912603 LKJYHGXFXLKIKQ-UHFFFAOYSA-N 388.514 4.106 0 40 GIAB Cc1ccc(-n2c(SC[C@H](O)c3ccccc3)nnc2N2CCCCC2)cc1 10377502 PUFITZNXHVUTEP-FQEVSTJZSA-N 394.544 4.392 0 40 GIAB CN1CCN(c2ccccc2NC(=O)CSCc2ccc(Cl)s2)CC1 12554853 BTIFGDBGFQYEGO-UHFFFAOYSA-N 395.981 4.025 0 40 GIAB COc1ccc(-c2cc(COC(=O)Cc3ccc(Cl)cc3)no2)cc1OC 12726827 GKRPDOSDZDLBIG-UHFFFAOYSA-N 387.819 4.298 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2ccc(OC)c(OC(F)F)c2)c(OC)c1 12766149 VHANAZULFMQMFZ-SNAWJCMRSA-N 393.386 4.356 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 12773515 DFGHCWQJBYUWCK-SFHVURJKSA-N 394.471 4.173 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1 12871073 PKLVDHMQXXASEH-UHFFFAOYSA-N 392.459 4.237 0 40 GIAB Cc1cc(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2c(C)cccc12 12929461 JIEBCALMCNIGGS-UHFFFAOYSA-N 386.542 4.394 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cccc(CN4CCCC4=O)c3)sc2c1 13004866 XQRWIPYEFBTJKS-UHFFFAOYSA-N 395.484 4.070 0 40 GIAB CCN(CC)C(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 13945771 LWTQWKXUOZVDPT-QHCPKHFHSA-N 389.499 4.280 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(F)cc2F)c1 14251304 GSVBPMYSZCFWTJ-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB CC(C)[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 15364368 LDBMMWDKFVZIJO-CQSZACIVSA-N 379.425 4.322 0 40 GIAB COc1cccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccccc4Cl)C[C@H]32)c1 19019529 BAUWMWOIPMURGC-FUDKSRODSA-N 398.934 4.185 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@@H](C)Cn2cnc3ccccc32)c1 19457710 FUTNVMGBVUQSFZ-OXJNMPFZSA-N 393.487 4.053 0 40 GIAB CCN(CC)[C@H](C(=O)N1CCC[C@H](c2cc3cccnc3[nH]2)C1)c1ccccc1 19526309 GRPBCSADALTMPN-UNMCSNQZSA-N 390.531 4.352 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(Cl)cc1 19570951 MAFFYYHJBYRVSF-IBGZPJMESA-N 395.890 4.401 0 40 GIAB CCc1cc(C(=O)N2CCC(Oc3cccc(C)c3)CC2)c2c(C)noc2n1 19663530 KNEPJDKOOWWDKR-UHFFFAOYSA-N 379.460 4.086 0 40 GIAB O=C(O)c1cccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 20143611 FHZFBPFODIONBI-UHFFFAOYSA-N 385.375 4.411 0 40 GIAB Clc1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1 20449446 MSOOMWSIEFQKGO-UHFFFAOYSA-N 388.924 4.146 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2cccc(C)c2C)CC1 22529688 GCYUFEJXODTENK-GOSISDBHSA-N 386.923 4.381 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cc(Cl)ccn3)n2)c(OC)c1 24093755 DNFMOQNSMJAZLR-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB Cc1ccccc1Cn1cc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)cn1 28243375 RGOZLELBOVXBFL-UHFFFAOYSA-N 390.443 4.281 0 40 GIAB CC(C)c1c(C(=O)NCCCCOc2ccc(F)cc2)cnn1-c1ccccn1 32912240 VODMYMJLWXYNRL-UHFFFAOYSA-N 396.466 4.119 0 40 GIAB COC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 33607146 VRBLLGLKTUGCSG-UHFFFAOYSA-N 387.867 4.183 0 40 GIAB O=C(Cc1csc(-c2cccc(F)c2)n1)OCc1nc(-c2ccccc2)no1 36648317 NMNDSBDSPRJFHN-UHFFFAOYSA-N 395.415 4.285 0 40 GIAB O=C(Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NC1CC1 38489896 GQBVEDBJCIJJOG-UHFFFAOYSA-N 378.259 4.459 0 40 GIAB CC[C@H](C)[C@H](NC(=O)CCc1cccc(OC)c1OC)c1nc2ccccc2[nH]1 40146145 LSLBWNSHSYWQJU-BTYIYWSLSA-N 395.503 4.416 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@H](C)Oc3ccc(Cl)cc3)cc(=O)c2c1 41155644 LUGMXEQXGLXRQX-ZDUSSCGKSA-N 385.847 4.206 0 40 GIAB CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccc(Cl)cc4)C3)o2)cc1 49170185 ACEFYDIJMGFMDI-KRWDZBQOSA-N 382.895 4.446 0 40 GIAB biogenic,in-vitro CN(C)[C@H](CNC(=O)Nc1cccc(NC(=O)c2ccco2)c1)C1CCCCC1 58156355 NKQCFRBJDKGDQA-LJQANCHMSA-N 398.507 4.164 0 40 GIAB O=C(NCCNc1ncc(Cl)cc1Cl)c1ccc(OC(F)(F)F)cc1 58980892 UBDJDGGIPUGVNB-UHFFFAOYSA-N 394.180 4.129 0 40 GIAB C[C@@H](COc1ccc(F)cc1)NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1 59952992 MWULSIGPRQUMFD-ZDUSSCGKSA-N 384.373 4.453 0 40 GIAB CCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccco3)c(=O)c21 64817514 ZDIGVVUVPNMOLX-UHFFFAOYSA-N 394.500 4.163 0 40 GIAB C=Cc1ccc(COc2cc(C(=O)OC)nc3cc(OC)c(OC)cc23)cc1 65033515 RIWGKDNGFIRVFE-UHFFFAOYSA-N 379.412 4.261 0 40 GIAB Cc1ccc2nc(C)c(C(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)cc2c1 65805245 VDJUJRJZZMQGOM-SFHVURJKSA-N 393.531 4.153 0 40 GIAB CN(Cc1ccccc1)C(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 72300975 PCXWKROFBSGDJQ-IBGZPJMESA-N 393.314 4.025 0 40 GIAB CNC(=O)[C@@H]1CCCN1Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1 72313899 VBBDDTIBBYHHIB-KRWDZBQOSA-N 385.920 4.327 0 40 GIAB O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC[C@@H]1c1ccc(F)cc1 79072491 QTLIJRRQYJDPDD-OAQYLSRUSA-N 391.446 4.405 0 40 GIAB COc1cc2c(=O)[nH]c(-c3ccc4[nH]c(C)c(C)c4c3)nc2cc1OC(F)F 83996723 DNWUKVRWIASWMA-UHFFFAOYSA-N 385.370 4.298 0 40 GIAB O=S(=O)(Cc1ccc(F)c(Cl)c1)N[C@@H](c1ccccc1)c1ccccn1 84525045 PMSBSQODFQTEHI-IBGZPJMESA-N 390.867 4.083 0 40 GIAB O=C(CN1CCc2sccc2C1)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 84594635 QOHSEVZMOVCPBR-HXUWFJFHSA-N 379.529 4.341 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N1CCN(Cc2cccc3cccnc23)CC1 95348745 SPFDIUVPTBJJSC-UHFFFAOYSA-N 393.918 4.165 0 40 GIAB C[C@H](Sc1nc2ccccc2s1)C(=O)NC[C@H]1CCN(c2ccccc2)C1 95447711 CYRHEAIRXFQTMM-JKSUJKDBSA-N 397.569 4.420 0 40 GIAB CCC[C@H](CC1CCCC1)C(=O)N1CCC(NC(=O)c2ccsc2)CC1 95959093 OAAMDFUCOGBEFA-QGZVFWFLSA-N 376.566 4.466 0 40 GIAB O=C(c1ccccc1F)N1CCCN(C(=O)c2cccc(Cl)c2Cl)CC1 97134547 GUUDMXIIUBXKEV-UHFFFAOYSA-N 395.261 4.121 0 40 GIAB COc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)c(OC)c1 101025800 NWSPDTIIKQTODV-MRXNPFEDSA-N 386.814 4.144 0 40 GIAB COc1c(O)cc2oc(-c3ccc(O)c(CC=C(C)C)c3)c(OC)c(=O)c2c1O 101775787 FGXCTBPUBORURW-UHFFFAOYSA-N 398.411 4.103 0 40 GIAB biogenic O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12C[C@@H]2c1ccccc1 103130149 PYWFUMYQCCIDME-UEDWAMCQSA-N 375.855 4.435 0 40 GIAB Cc1csc([C@H]2CCCCN2[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)n1 106637057 ABPZQFVMOYCLKL-GDBMZVCRSA-N 395.536 4.251 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 136529322 DPVPNSZPDJJPTG-CALCHBBNSA-N 394.858 4.356 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1C 136694785 FHRPMHMANGMZQJ-IFZYUDKTSA-N 390.483 4.481 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 214332631 LKCQFSPBGHYRRG-WOJGMQOQSA-N 387.432 4.470 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219566370 ZVEFAMIYBUYUJR-MSOLQXFVSA-N 399.487 4.280 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219567577 UCRWTUIDKLBPGO-IAGOWNOFSA-N 387.476 4.137 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 222411998 WWDRECLUBZNCQQ-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223816298 VQQCMGTXNXUQJS-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 223829757 RXGZIJIFSOOPBH-UHFFFAOYSA-N 381.881 4.052 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224076651 GKDKNWJMXIKSKL-IBGZPJMESA-N 398.572 4.109 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225584833 AIFWCVUYYAFFIS-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2C)c1 225601414 YHUPESVVAZMYCU-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC[C@H](C)C1 225831458 SEBNQZKMUFLESD-YCRPNKLZSA-N 377.481 4.184 0 40 GIAB O=C(O)c1ccc(CN(C(=O)c2ccc3[nH]c(Cl)nc3c2)C2CCCC2)o1 225980719 JGFVLNUNDAPDNG-UHFFFAOYSA-N 387.823 4.093 0 40 GIAB CC1=Nc2ccc(Br)cc2[C@H](OCC(=O)NCc2ccccc2)C1 227148470 IFKWTMZTKZDILU-GOSISDBHSA-N 387.277 4.319 0 40 GIAB Cn1ccc2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)ccc21 257198574 CNRGJYDKCFDOQL-SGKWCMOWSA-N 389.543 4.214 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@@H]2C1 257251296 JQDFLDIGEQHELA-QUIPCFFLSA-N 389.492 4.266 0 40 GIAB COc1cccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F 257277756 NZFMCUXCBQLRHV-UMGDAMFDSA-N 397.462 4.458 0 40 GIAB CN1[C@@H]2CN(C(=O)c3cc(-c4ccccc4Cl)no3)[C@@H]3CCCC[C@H]1[C@]3(C)C2 257327002 WZLLLPWUNLRULR-SHXMKPCDSA-N 399.922 4.472 0 40 GIAB Fc1ccc(-c2cnc3nccc([C@@H]4CCCN4Cc4cncs4)n23)cc1 257334964 YIAROEYGKBNDGC-KRWDZBQOSA-N 379.464 4.329 0 40 GIAB CCOc1cc(C(=S)NCCOC)cc(Cl)c1OCc1ccccc1 408571837 CTBGUPQKPUBSHU-UHFFFAOYSA-N 379.909 4.229 0 40 GIAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1O 409109772 LCIKBZJUHLZCNE-UHFFFAOYSA-N 383.229 4.234 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1cccc(F)c1 409233521 SRKGAXLECSJONP-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB COc1c(F)cc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)n2)cc1F 538675728 QQYJCIFKXLQRNC-UHFFFAOYSA-N 377.778 4.373 0 40 GIAB CN(C)[C@H]1CCOc2c(NC(=O)Cc3scnc3-c3ccccc3)cccc21 573197220 FMBOQRPELQBRAF-SFHVURJKSA-N 393.512 4.377 0 40 GIAB Cc1ncc(CN[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2)o1 628274979 VFSVWDZTMIUFSL-MRXNPFEDSA-N 378.314 4.121 0 40 GIAB CC1(C)C[C@H](c2nc(-c3ccc(C(=O)NC4CC4)cc3)no2)c2ccccc2O1 643100429 OHRLYUHSPKPEJX-SFHVURJKSA-N 389.455 4.322 0 40 GIAB COc1ccccc1C1(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)CC1 655266425 HITHIPWSMIWLQX-UHFFFAOYSA-N 387.483 4.076 0 40 GIAB Cc1cccc(N2C[C@@H](c3nc([C@H]4CCc5ccccc5C4)no3)CC2=O)c1C 680770143 PKMHSBOBVMZVLA-PMACEKPBSA-N 387.483 4.479 0 40 GIAB CSc1nnc2c(n1)O[C@H](c1ccccc1)N(C(C)=O)c1ccc(Cl)cc1-2 684887 HBJSHCKBEGJIAI-GOSISDBHSA-N 398.875 4.358 0 40 GIAB CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C 687298 KZUMZQGLTCHNLU-UHFFFAOYSA-N 380.517 4.122 0 40 GIAB CCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 878739 YBLVQBGLOJNTCK-UHFFFAOYSA-N 379.529 4.042 0 40 GIAB CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCOC(=O)C(C)C 1912329 HSPQAWHTEXMIHI-UHFFFAOYSA-N 399.274 4.329 0 40 GIAB Fc1ccc(N2CCN(c3ncnc4c3[nH]c3ccc(Cl)cc34)CC2)cc1 2336661 SNXSWHNGMQCPMN-UHFFFAOYSA-N 381.842 4.230 0 40 GIAB Cc1ccc2c(c1)[nH]c1c(N3CCN(c4cccc(Cl)c4)CC3)ncnc12 2410895 AKSZKZLYTDLISA-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB CCCCCOC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12 2416318 FPDDDHSQNIXRKR-UHFFFAOYSA-N 398.507 4.329 0 40 GIAB CC[C@H](C)Sc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1 2706155 KIWROZKOJUWFBT-LBPRGKRZSA-N 375.498 4.379 0 40 GIAB CCOC(=O)c1c(NC(=S)Nc2cccc(O)c2)sc2c1CCCC2 3251465 ADOFWIKVUKPKNE-UHFFFAOYSA-N 376.503 4.318 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)n1 3315163 CTYIVACUQPMECA-UHFFFAOYSA-N 395.513 4.429 0 40 GIAB CCOC(C(=O)NCc1ccc(OC)cc1)(c1ccccc1)c1ccccc1 3383284 DFCLDPQEKXGLKP-UHFFFAOYSA-N 375.468 4.292 0 40 GIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C)CC3)c2c1C 3433794 YWBVLUMOMXAOPU-UHFFFAOYSA-N 384.574 4.352 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c(C)n1C 3533114 ILPZMJCBMAHQMZ-UHFFFAOYSA-N 384.657 4.098 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2cn3cccnc3n2)cc1 4033170 VHMGAZIQSJZFNC-UHFFFAOYSA-N 378.819 4.067 0 40 GIAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1C 4077746 YDUGWZOVCOBXPL-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccccc3Cl)n2)cc1 4379622 CEYHZNJXMGZPFF-KRWDZBQOSA-N 383.835 4.376 0 40 GIAB O=C1CC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)Oc2ccccc21 4505568 BVTPPDJHWXAYRK-UHFFFAOYSA-N 389.373 4.346 0 40 GIAB CSc1cccc(NC(=O)CSc2nnc(COc3ccccc3)o2)c1 4519854 OFYMLOBVVNAUHG-UHFFFAOYSA-N 387.486 4.101 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)N4CCc5ccccc54)sc3nc2c1 4848797 JNIDBOACYIBRKH-UHFFFAOYSA-N 375.453 4.243 0 40 GIAB CSc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3ncnn32)cc1 4878466 BSSGHZBAUMPKTJ-GOSISDBHSA-N 384.505 4.165 0 40 GIAB Cc1ccccc1Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c(C)c(C)sc21 4882480 XYRDBSVGWMOFJV-UHFFFAOYSA-N 394.471 4.327 0 40 GIAB CC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 5492797 BAJDHXCTQZBPRN-INIZCTEOSA-N 399.564 4.273 0 40 GIAB O=c1c2ccccc2nc(SC/C=C/c2ccccc2)n1C[C@H]1CCCO1 6067088 QIYBIIPGCPGDRG-RUJXFNLJSA-N 378.497 4.381 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC(C)C)ccc2Cl)c(C)c1 6213899 CRKCCUUFXOQRJP-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CCOC(=O)c1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1 6327995 GNKVHBSXAWNUNK-UHFFFAOYSA-N 383.454 4.335 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)OCc1cc2ccccc2nc1Cl 6605761 XXPGZYHEZNUJOB-UHFFFAOYSA-N 393.830 4.440 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2c(C)cccc2CC)C(C)C)cc1 6648458 SOELFGGMZRIFRE-FQEVSTJZSA-N 382.504 4.349 0 40 GIAB CCc1ccc2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc2c1 6651856 OMEXDPKXHZPTOM-UHFFFAOYSA-N 379.485 4.233 0 40 GIAB c1csc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)co2)c1 6880894 ZTVVOPKIYOOSGN-UHFFFAOYSA-N 385.426 4.474 0 40 GIAB CCOC(=O)c1cc2c(nc1NC(=S)Nc1ccccc1)C[C@@](C)(CC)OC2 8691042 FOJSFYSVCCQUQP-OAQYLSRUSA-N 399.516 4.309 0 40 GIAB CCCOc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Br 8714712 XDBCLVFNKAUDTP-UHFFFAOYSA-N 388.258 4.178 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1 8917205 NHARNRBUDWWUBX-OAHLLOKOSA-N 381.432 4.158 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)/C=C/c1ccco1)CC2 9389642 IQFIEAQRFJHZMC-LTDXDOBXSA-N 389.451 4.484 0 40 GIAB COc1cccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)c1OC(F)F 9902175 BWJJEHBOOSWCJB-MDZDMXLPSA-N 398.409 4.376 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3ccc4nc(C)sc4c3)cc2)no1 10404121 MBIRHHYFTKDYCW-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2nnsc2c1 11692759 NTAAIWAKWJLBAS-UHFFFAOYSA-N 385.499 4.087 0 40 GIAB COc1ccc2cnc(C3CCN(CC(=O)c4ccccn4)CC3)cc2c1C 12188128 VOVCDTWQQKRERS-UHFFFAOYSA-N 375.472 4.009 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1 12554309 RURHBWNUTAEWGO-UHFFFAOYSA-N 399.466 4.359 0 40 GIAB CCOc1ccccc1NC(=O)Cn1c(SC(F)F)nc2ccccc21 12603998 ZNKOEBSFIDRVQN-UHFFFAOYSA-N 377.416 4.388 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1 12873892 MXBGTJDQXRKVFJ-IBGZPJMESA-N 393.512 4.033 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)c1 12887556 RWXHKKWNCBFZHV-SFHVURJKSA-N 375.852 4.100 0 40 GIAB O=c1oc(-c2cccs2)nn1CN1CCc2sccc2[C@H]1c1ccccc1 12888874 FWCSHPORBDFMAC-GOSISDBHSA-N 395.509 4.232 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1 12914800 HREJDEINNNVWIQ-AWEZNQCLSA-N 392.484 4.166 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccnn1Cc1c(Cl)cccc1Cl 14244054 RMBJLPJVMPWDRF-UHFFFAOYSA-N 391.258 4.284 0 40 GIAB CCCn1c(SCc2nc(N)c3ccccc3n2)nnc1-c1cccc(C)c1 18334755 VNUNCEXSAPSZDM-UHFFFAOYSA-N 390.516 4.481 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2cccc(C)c2)(C(=O)NC(C)C)C1 19498454 RVWGSGHBXCMTNY-VWLOTQADSA-N 392.543 4.358 0 40 GIAB Cc1cc(CN(Cc2ccccn2)C[C@@H]2CCCO2)c(C)n1Cc1cccnc1 19567507 FBJLYHDQDQCFLV-DEOSSOPVSA-N 390.531 4.124 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)c2cnn3c(-c4ccccc4)ccnc23)c1 19717285 OSQSTUAQAIFZQW-NRFANRHFSA-N 398.466 4.382 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)c(Cl)c1Cl 20110284 OFGFGYSKRUOJAO-UHFFFAOYSA-N 394.707 4.476 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)c1 20141494 OXERVZHAXKNTJC-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB Clc1ccccc1-c1nc(CN2CCN(c3nccs3)CC2)cs1 21335185 SCSJFCLDZZGMCP-UHFFFAOYSA-N 376.938 4.242 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Nc1cc(OC)c(OC)cc1C 22508015 WVOUQSDGNPKMFQ-LBPRGKRZSA-N 378.856 4.113 0 40 GIAB C[C@H](C(=O)Nc1ccccc1Cl)N1CCN(Cc2ccc(Cl)s2)CC1 22916763 BMMINVQYUHFCSL-CYBMUJFWSA-N 398.359 4.200 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)c1sc2sccc2c1Cl 22995344 ONBWWMSEGMBKJT-UHFFFAOYSA-N 379.894 4.100 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCCCCCC1)c1ccccc1 23075926 STVXYYKOSJUREH-JOCHJYFZSA-N 378.516 4.257 0 40 GIAB CC(C)c1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1 23127725 UKVKPJOXAZPWPN-UHFFFAOYSA-N 392.590 4.062 0 40 GIAB CSc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143047 SBPYECXMZXBVEA-HNNXBMFYSA-N 394.500 4.314 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1CC 27821121 KYHFNIYVELKFBD-UHFFFAOYSA-N 387.530 4.080 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 30866265 UIQWFEHYMMBADH-SELNLUPBSA-N 382.548 4.481 0 40 GIAB C[C@@H](CC(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32374174 DOIYPKOLJSACSB-UWJYYQICSA-N 386.923 4.023 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(=O)c3c(C)ccc(C)c3[nH]2)cc1 33063760 MBWFFAQIZNPNBF-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB Cc1cc2nc(CSc3ccc(NC(=O)c4cccs4)cc3)cc(=O)n2o1 35429495 OOSZWLPSUIPSHK-UHFFFAOYSA-N 397.481 4.202 0 40 GIAB CC(C)CN1CCC(CNC(=O)[C@H](Cc2ccccn2)c2ccc(F)cc2)CC1 36218885 YLBCJAGECNHKBE-HSZRJFAPSA-N 397.538 4.031 0 40 GIAB COc1ccc(N(Cc2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 36246310 JLEKIHQWHYRBLT-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)C1(CC(=O)NC(C)(C)C)CCCC1 39982771 SZPSMBXEVSRLCB-UHFFFAOYSA-N 380.916 4.461 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)Nc2cccc3ncccc23)n1 40043014 GFQQYRNOZMLOFP-UHFFFAOYSA-N 376.441 4.471 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1 40098601 DVFUBXGRERFGJL-UHFFFAOYSA-N 398.816 4.104 0 40 GIAB COC(=O)c1cccc(C(=O)NC2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)c1 40133598 RFYJXCAGXBOUFK-VXGBXAGGSA-N 397.315 4.113 0 40 GIAB CCCN(Cc1cc(=O)[nH]c2c(OC)cccc12)C(=O)Nc1ccccc1C 41089903 JVLUYPZXBGEPMK-UHFFFAOYSA-N 379.460 4.289 0 40 GIAB Cc1ccc(C)c(C(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)c1 43989911 BLNMCXHXCDPLTO-UHFFFAOYSA-N 390.483 4.332 0 40 GIAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c12 45794968 QKUABDDLDZPSLF-UHFFFAOYSA-N 390.531 4.495 0 40 GIAB Cc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 48020298 FFCBMDQCDAEGOX-AWEZNQCLSA-N 394.368 4.140 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(C)ccc3nc2C)cc1C 48369113 JSNFUOBPNZSDEY-UHFFFAOYSA-N 397.500 4.174 0 40 GIAB COc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C(C)C)c(OC)c1 49006266 BISIAEJBLMILPJ-UHFFFAOYSA-N 385.489 4.004 0 40 GIAB COc1ccc(CCN2CCOc3nc4c(C)ccc(C)c4cc3C2)cc1OC 57718866 YBWJAHPZTAYEPI-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB Cc1cc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2[nH]c(C)c(C)c2c1 57994615 OXTJOOUGEXLKAQ-UHFFFAOYSA-N 399.535 4.356 0 40 GIAB COc1ccc(C)cc1C(=O)CSc1nnc(-c2sc(C)nc2C)o1 58193281 BRYRWAKVTJOCSP-UHFFFAOYSA-N 375.475 4.102 0 40 GIAB Fc1cccc(-c2noc([C@@H]3CCCN(c4nccc(C(F)(F)F)n4)C3)n2)c1 58413416 WYFANXGIAZSKJM-GFCCVEGCSA-N 393.344 4.069 0 40 GIAB CCC(=O)Nc1ccc2nc(S[C@@H](C)C(=O)Nc3nccs3)sc2c1 59489608 LALZDMGMMRRMQP-VIFPVBQESA-N 392.531 4.221 0 40 GIAB CC(C)(C)c1nc(-c2ccc(NC(=O)c3cc(Br)c[nH]3)cc2)no1 65882736 PJMODCAWBVGMOL-UHFFFAOYSA-N 389.253 4.377 0 40 GIAB CC(C)NC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 72324986 NECQPVOXHFGGKI-NRFANRHFSA-N 376.500 4.264 0 40 GIAB biogenic CCc1onc(C)c1-c1nc(NCc2cccs2)ncc1-c1cnccn1 72337523 WLDPHGWZMVRLKZ-UHFFFAOYSA-N 378.461 4.133 0 40 GIAB Cc1cc(C)nc(N2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)n1 72352410 PJASIOPMAZNOOT-INIZCTEOSA-N 394.544 4.440 0 40 GIAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN2Cc2ccncc2)n1 72354661 YRSCOIJVBFBCDP-GOSISDBHSA-N 399.420 4.477 0 40 GIAB COc1cccc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1OC 79480231 QQADUYYGPAXCAH-IBGZPJMESA-N 396.472 4.017 0 40 GIAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 85430309 XHUQXNTWLMMHPN-DEOSSOPVSA-N 382.463 4.383 0 40 GIAB O=C(c1ccc(C(=O)N2CC[C@@H](Oc3ccccc3Cl)C2)cc1)c1cc[nH]c1 89814434 AWTONGKIVMUXJH-GOSISDBHSA-N 394.858 4.193 0 40 GIAB Clc1ccc(C2(NCc3noc([C@H]4COc5ccccc5O4)n3)CCC2)cc1 95959879 GYLUKBXRFGPGAR-GOSISDBHSA-N 397.862 4.405 0 40 GIAB CC(C)n1cnc2c1[C@@H](C(=O)NC1CCCCCC1)N(Cc1ccccc1)CC2 96037541 XXNZVBYXPQVHOM-QHCPKHFHSA-N 394.563 4.402 0 40 GIAB O=C(c1cscn1)N1C[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]2C1 96245491 OYHPIJOLBLGACP-NHCUHLMSSA-N 389.524 4.014 0 40 GIAB OC1=NC(=S)S/C1=C/c1cn(Cc2ccccc2)nc1-c1cccnc1 96662792 WPFLPLSLABOGIP-CXUHLZMHSA-N 378.482 4.323 0 40 GIAB COc1ccc(C)cc1NC(=O)Cn1cccc1-c1nc(-c2ccccc2)no1 98211286 BLLXGVZUMIBTOM-UHFFFAOYSA-N 388.427 4.161 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1 100426527 KWQTZZDHHSSZHQ-WOJBJXKFSA-N 381.451 4.173 0 40 GIAB Cc1ccc(C2=C[C@H](c3cccc(Cl)c3)n3nc(CCCO)nc3N2)cc1 100706874 AXTBAJVRZJMLFA-LJQANCHMSA-N 380.879 4.221 0 40 GIAB COC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 105819592 FSDTYGYJNDICNY-NXXVSJRMSA-N 377.396 4.033 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 107100901 GAFAJZOMMGMKLL-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 222682614 MMJSNJAEGAMYSN-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223726199 RJRNSKUFDZHOCM-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1COc1ccc(Cl)c(C)c1 224549622 XPVQBDMJYRRUCE-HNNXBMFYSA-N 391.895 4.391 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NCc1cccc(CN2CCCCC2)c1 224676921 XINQRKNUXHDIEK-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1C 224864728 SEXVUBVAZMLDKD-MOPGFXCFSA-N 398.919 4.265 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c(C)c1 224898578 XHBCHTHLXMDDIR-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)cc1 225349555 POJQAWDORWZEQK-SFTDATJTSA-N 392.528 4.384 0 40 GIAB CC[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1ccc(OC)c(OC)c1 225447430 SKGXDEFLPHUKEY-IBGZPJMESA-N 383.488 4.020 0 40 GIAB COc1ccccc1CCCNC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225551492 AQOGCOBOLSFWAC-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccc(C)cc2)ccc1Cl 225641933 GNZKQGXZGDGCEU-ZDUSSCGKSA-N 392.908 4.189 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 225711201 NFBVNXWQBZTXDQ-CVEARBPZSA-N 383.488 4.227 0 40 GIAB Cc1cc(NC(=O)CCNC(=O)c2ccc3sc(Cl)nc3c2)ccc1F 225980053 NYNCHQXHWPAUHR-UHFFFAOYSA-N 391.855 4.156 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCC[C@H]3C)n2)cc1 260712697 JUFISUDNRVENEE-CQSZACIVSA-N 389.956 4.304 0 40 GIAB CCOC(=O)N[C@@H](CC(=O)Nc1ccc(Br)cc1)c1ccccc1 408980004 PHTCBXAMGWCADN-INIZCTEOSA-N 391.265 4.265 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411425 WNQBSTVJDXBESN-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB Fc1ccc(-c2cnc([C@@H]3COCCN3Cc3c[nH]c4ccccc34)[nH]2)cc1 514290453 ALXXLBQJLHYARQ-NRFANRHFSA-N 376.435 4.271 0 40 GIAB biogenic,in-vitro CC1(C)Cc2cccc(CNCc3ccc(NC(=O)c4ccncc4)cc3)c2O1 524114832 PGNFIDFHQVGGIV-UHFFFAOYSA-N 387.483 4.337 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N[C@@H]3CC[C@H](c4ccc(F)cc4)C3)cc21 548417066 OUYVXGNYKURRAP-FUHWJXTLSA-N 379.435 4.135 0 40 GIAB COc1ccc(-c2ncc(C(=O)N3CCC[C@H](c4ccncc4)C3)s2)cc1 578933339 KDSUCQZXQVPLPS-KRWDZBQOSA-N 379.485 4.234 0 40 GIAB C[C@H]1CCCCN1CCOc1ccccc1-c1nc(-c2ccc(F)cn2)no1 585084220 NENFZQIECCSCPP-HNNXBMFYSA-N 382.439 4.191 0 40 GIAB O=C1CC[C@@H](C(=O)Nc2cccc(Cn3cnc4ccccc43)c2)n2cccc21 585140170 XLYNDOIPXHKWBZ-NRFANRHFSA-N 384.439 4.042 0 40 GIAB Cc1cc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)c(C)o1 585531551 DOEHBGFYOHBIDR-UHFFFAOYSA-N 382.382 4.241 0 40 GIAB C[C@H](CN(C)S(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1)c1ccccc1 1209186776 BTAOWVSHHFCDHW-CYBMUJFWSA-N 395.883 4.278 0 40 GIAB C[C@@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCSCC1)c1ccccc1 1565524771 NEZGVFJIYLQHTO-QGZVFWFLSA-N 394.540 4.176 0 40 GIAB CCOC(=O)[C@@H]1CC[C@H](C(=O)OC(C)(C)C)CC[C@H]1N[C@H](C)c1ccccc1 1857793287 KQHFZPNXAIHAGE-GSEOLPGOSA-N 389.536 4.417 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CN2CCCCC2)cc1 17363087 YXBWJUCLESJQNS-UHFFFAOYSA-N 391.559 4.067 0 40 GIAB COc1cc(CNC(=O)c2ccc(Cl)cc2)ccc1OCc1cccnc1 31712144 OQFIPXLLIXCXOZ-UHFFFAOYSA-N 382.847 4.253 0 40 GIAB COc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4cccs4)no3)s2)cc1 31816549 KDXVKBRFXKNCGD-UHFFFAOYSA-N 398.469 4.491 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(Br)s2)N1C[C@H]1CCCO1 8163156 CTCSDCSIZYTDMQ-BDJLRTHQSA-N 393.306 4.256 0 40 GIAB COc1ccc(-c2csc3nc(C)nc(NC[C@@H]4CCCO4)c23)cc1OC 8133093 JWIYUHQVEXMWTE-AWEZNQCLSA-N 385.489 4.275 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1ccc(Cl)cc1Cl 4285109 CSSSWHTTZARULR-LJQANCHMSA-N 375.255 4.277 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)c1 6203838 SFZOXCSDMDWYBL-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(F)c2)cc1 6630463 FKGCINMNAGNDIL-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB Cc1cccc(-c2nnc(SCc3cccc(Br)c3)n2N)c1 6789285 WCFXKJXZSWSNMI-UHFFFAOYSA-N 375.295 4.022 0 40 GIAB CCCCCn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc2c1=O 7608642 SQAHUQADQUMLKY-UHFFFAOYSA-N 383.879 4.170 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)OCCOc1ccccc1F 32666293 MUTKHSNZDKLHHV-UHFFFAOYSA-N 382.391 4.209 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)CCCC1=O 8475187 COLZACQHEVOQQM-UHFFFAOYSA-N 391.254 4.090 0 40 GIAB C[C@H](Nc1ncnc2sc3c(c12)CC[C@@H](C)C3)c1ccc2[nH]c(=O)[nH]c2c1 32936809 HVQAMEOBABZXNC-MNOVXSKESA-N 379.489 4.159 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102627354 KSUYVLNTVZMCSG-YXUGBTPSSA-N 395.842 4.095 0 40 GIAB Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCc2ccccc2)cc1 721800 YXBSUDKRAJBPIV-PXLXIMEGSA-N 388.442 4.221 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CCCCC2 996423 IXCSNPZLLNDAAF-UHFFFAOYSA-N 389.473 4.073 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1 12324677 PRWPYWNSWRBUNY-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)C(C)(C)C 12322296 YMHOZSGXRXWKEK-UHFFFAOYSA-N 376.522 4.332 0 40 GIAB CNC(=O)c1cccc(NC(=O)CSCc2csc(-c3ccccc3)n2)c1 23886004 RCQOEQRHSLKDGC-UHFFFAOYSA-N 397.525 4.042 0 40 GIAB CC(C)c1nc(CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cs1 47347353 CQRHQKVRJRBNMU-NRFANRHFSA-N 379.485 4.387 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(c1cccc(C)n1)C3=O 1276110 SLAMJIQXUFZKPH-NRFANRHFSA-N 398.418 4.260 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101614458 WQBGYEHHLWDJIU-SQNXGDPESA-N 377.838 4.195 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(C)(C)C)cc1 59932262 OCDDTOSPVGGQIZ-MRXNPFEDSA-N 379.504 4.184 0 40 GIAB CC(=O)N(c1nnc(SCc2csc(-c3ccccc3)n2)s1)C1CC1 25362283 XKONLXDBQJHABY-UHFFFAOYSA-N 388.543 4.469 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2OCc2cn3cccc(C)c3n2)c(O)c1 25463731 BFFFZLVKCDUSME-UHFFFAOYSA-N 387.439 4.488 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)n1C 101411415 LGOXZMRVGXRHRS-KSFYIVLOSA-N 398.576 4.310 0 40 GIAB CC(=O)[C@H](Sc1nc(C)cc(Oc2ccccc2)n1)C(=O)Nc1ccccc1 26580422 QCTXVOHKBOLZDD-IBGZPJMESA-N 393.468 4.266 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)CCC(=O)Nc2cccc(Cl)c2)c(C)c1 27126899 WPEUIJQRQZJVKM-UHFFFAOYSA-N 387.911 4.164 0 40 GIAB Cc1ccc(S(=O)(=O)NC(=O)N2c3ccccc3CCc3ccccc32)cc1 2294991 GGZIWYXTKHCMTL-UHFFFAOYSA-N 392.480 4.330 0 40 GIAB CCOc1ccccc1OCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 3359500 WMRMWVIHWDVDRH-UHFFFAOYSA-N 382.412 4.265 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2sc(N(C)c3ccccc3)nc2C)c1 22245505 QVDJTHVBYHKMNQ-UHFFFAOYSA-N 380.473 4.430 0 40 GIAB Cc1csc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)n1 3385993 MAIYCFCGQCIXHA-UHFFFAOYSA-N 383.498 4.435 0 40 GIAB CN(C(=O)c1ccc(NC(=O)c2ccco2)s1)c1nc2ccccc2s1 12779428 OKBUCSDMAFZCCU-UHFFFAOYSA-N 383.454 4.480 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)c3cncc(Br)c3)s2)cc1 12756867 GIJVQISPOQGELF-UHFFFAOYSA-N 388.290 4.452 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(COc2ccccc2)o1 8230841 YZJQHBHKSAWNOP-UHFFFAOYSA-N 376.412 4.238 0 40 GIAB COc1cc([C@@H](C)NC(=O)CCc2c(C)nn(C)c2C)ccc1OC1CCCC1 48339256 IUVQKTXZLDRILW-OAHLLOKOSA-N 399.535 4.177 0 40 GIAB Cc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)no1 3447224 VFGXSZFSAGZFAN-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 113967542 LKZLSPCARNRWOQ-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COc1ccccc1CCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 14498395 GQTNZNZZRRBDBB-KRWDZBQOSA-N 396.512 4.450 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 4979343 ASPLTMXLRXPKLK-UHFFFAOYSA-N 399.531 4.125 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccn3)/c(=N/c3cccc(F)c3)oc12 67293528 QNVICZHQRYAFFY-LVWGJNHUSA-N 389.386 4.460 0 40 GIAB Cc1cccc(N2C(=O)C[C@@H](Sc3nnc(Nc4ccccc4)s3)C2=O)c1 18250054 KGPKZMNEMUSZEH-OAHLLOKOSA-N 396.497 4.014 0 40 GIAB COc1ccc(-c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC)cc1 7423341 JPRMYMMWOLSGTM-UHFFFAOYSA-N 387.432 4.311 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cn(C)c2ccccc12 7459120 PXLSBYUBQIBWAA-UHFFFAOYSA-N 390.512 4.356 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 7970999 BIHNLPIFJNNRDG-CYBMUJFWSA-N 396.796 4.346 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccc(N2CCCCC2)cc1 9376454 RUABJKKLNHWJEQ-UHFFFAOYSA-N 393.516 4.193 0 40 GIAB Cc1ccccc1C(=O)Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12 19863754 REIZNWIQEQPVQB-UHFFFAOYSA-N 396.874 4.248 0 40 GIAB O=C(Nc1ccc(F)cc1NC(=O)c1cc2c(s1)CCC2)c1ccccn1 84609841 SQPHYXVVGKJAHS-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(CC)cc2)ccc1OCC 408585347 FGWCROCMLJXEDW-UHFFFAOYSA-N 392.477 4.017 0 40 GIAB Cc1cc(C)cc(CSCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 408576299 RZHXKEQUANIBMK-RMKNXTFCSA-N 394.584 4.394 0 40 GIAB COCC(=O)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72349254 MFGBSMQJAMEUNQ-HNNXBMFYSA-N 378.394 4.120 0 40 GIAB Cc1cnc(-c2nnc([C@@H]3CCCN(Cc4ccc(C(C)C)cc4)C3)o2)cn1 72390061 WFJAFDMPLHMUOC-LJQANCHMSA-N 377.492 4.338 0 40 GIAB CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCCC[C@@H]3c3cc[nH]n3)c12 557440567 KIPPOKAIMVITHZ-QGZVFWFLSA-N 379.464 4.314 0 40 GIAB CC(C)OCCCNC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1 71284793 LIPTZAFVXZUSFZ-INIZCTEOSA-N 388.335 4.437 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225718780 OEDIZFGKYBAVLH-NRFANRHFSA-N 396.531 4.014 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222895310 UDRGXKZUUXTRJS-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224144236 LKDUIUSGPGJRCR-LJQANCHMSA-N 398.572 4.277 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)c1C 224397655 KSSHXDRNFDKGBK-UHFFFAOYSA-N 388.258 4.014 0 40 GIAB COCc1ccc(C(=O)N[C@@H](CN2CCc3ccccc3C2)C(C)(C)C)cc1 40142752 QQDLLQKWOLUEPM-QFIPXVFZSA-N 380.532 4.036 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1c2ccccc2C[C@@H]1C 223497471 MMNUGYOSXMYOAB-OALUTQOASA-N 392.543 4.290 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC(c3ccsc3)CC2)cc(OC)c1OC 77099789 SYZNOOIKIJNSGE-SNAWJCMRSA-N 387.501 4.193 0 40 GIAB Cc1ccc(-n2cnc3nc(N4CCC(C)CC4)nc(O)c3c2=S)c(C)c1 40385722 OWBKHRVVVRBYFY-UHFFFAOYSA-N 381.505 4.104 0 40 GIAB COc1ccc(OC)c(NC(=O)c2snnc2-c2ccc(Cl)cc2)c1 225770395 NULOUVZYKGHJQO-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2)c1C 225290828 CRAYBZBASCPHQB-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)Cc3ccccc3F)C2)n1 220811425 KHDAIQLHYVOWHD-KRWDZBQOSA-N 393.462 4.208 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225457547 XMEITLIVSMROEG-RTWAWAEBSA-N 394.559 4.220 0 40 GIAB CCN(CC)Cc1ccc(C(=O)NCCc2c[nH]c3cc(F)c(Cl)cc23)o1 1586663156 SGKZFIXLABGMGE-UHFFFAOYSA-N 391.874 4.368 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(C)cc3)no2)cc1 98212205 STSRPOFANFJBBI-HXUWFJFHSA-N 391.471 4.350 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 245225290 RMCAGPMISDBGBY-VVBRCAISSA-N 381.495 4.112 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245267434 LSELYNHNNZHEKN-RSUWNVLCSA-N 377.485 4.297 0 40 GIAB Cn1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)cc21 257198790 IGUKVIWLZAHKCK-KHUIQGCPSA-N 389.543 4.214 0 40 GIAB Cc1nc(Nc2cccc(C3CCN(C(=O)c4ccccn4)CC3)n2)sc1C 257250426 JMLWUEFSDRGPMK-UHFFFAOYSA-N 393.516 4.313 0 40 GIAB COc1ccc([C@H](NC(=O)NCCn2ccc3ccccc32)C(C)C)cc1OC 604418733 SQTPITAMIIWRFZ-JOCHJYFZSA-N 395.503 4.355 0 40 GIAB O=C(C(=O)N1CCC(CSCc2ccco2)CC1)c1c[nH]c2ccccc12 90608376 BHWJAUZZMNUKLW-UHFFFAOYSA-N 382.485 4.116 0 40 GIAB CC(=O)NCc1ccc([C@H]2CCCN2C(=O)c2ccccc2-c2ccccc2)nc1 585261866 YXPKSVYSHLADMW-XMMPIXPASA-N 399.494 4.362 0 40 GIAB C[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OCc1ccccc1 686086594 IPRSEGDKTULNTB-QGZVFWFLSA-N 388.508 4.435 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)COc2ccccc2)N1c1cccc(F)c1 1615155254 ISIDBWQJESJKDV-SFTDATJTSA-N 382.479 4.253 0 40 GIAB COc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)cc1O 7167777 KHWQGKZDYIGOLH-MOSHPQCFSA-N 385.419 4.437 0 40 GIAB CCOc1ccc2nc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)[nH]c2c1 5175201 CGHOOFMZEPDGCM-UHFFFAOYSA-N 386.502 4.169 0 40 GIAB CN(C)CCCN1c2ccccc2C[C@H](C(=O)N2CCCC2)c2ccccc21 5333817 IQLXIBNFEKHNNT-NRFANRHFSA-N 377.532 4.039 0 40 GIAB CCOc1ccccc1OCCCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1 12788207 NSWTWGQPXAOSSL-UHFFFAOYSA-N 398.503 4.365 0 40 GIAB CCCN(Cc1cc2cccc(C)c2nc1O)C(=O)c1cc(OC)cc(OC)c1 13479865 KWKCTPGPUQQWCR-UHFFFAOYSA-N 394.471 4.318 0 40 GIAB CC(C)Oc1cccc(NC(=O)c2ccccc2I)c1 14796278 NBAUMFNNRDRNGY-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB in-vitro Cc1ccc(OCCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 16014376 QCESMPCPRFTKNV-UHFFFAOYSA-N 380.488 4.419 0 40 GIAB CC(C)c1nccn1-c1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)cc1 19454507 HCSPMGGXIDYISD-HNNXBMFYSA-N 393.443 4.130 0 40 GIAB CCc1onc(C)c1C(=O)N1CCC[C@@H](c2nc(C)cc(-c3cccs3)n2)C1 19521114 JSXZQGXESMGQSP-OAHLLOKOSA-N 396.516 4.392 0 40 GIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)o2)c1 19929263 SWQHJOFHHQVFKZ-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB CN(Cn1nc(-c2cccnc2)n(C)c1=S)c1cc(Cl)cc(Cl)c1 164614760 BOYYFHBQDKJTJV-UHFFFAOYSA-N 380.304 4.414 0 40 GIAB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc3c(c2)OCCO3)S1 8277615 BTZANUBDMQOEAD-LICLKQGHSA-N 386.860 4.311 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(Br)cc2F)c1 6377226 MISMOQXWMUCHAJ-FPYGCLRLSA-N 380.213 4.257 0 40 GIAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)C2CCCCC2)c(Cl)c1 226354673 ULSRTYKMPSYVFN-UHFFFAOYSA-N 375.277 4.085 0 40 GIAB O=C([C@@H]1CC=CCC1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1 230150813 WFIFGIMAIHZLPQ-FYYLOGMGSA-N 382.548 4.015 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3cc(=O)[nH]c4ccccc34)cs2)c1 11461792 BJESTSJPMFHVCO-UHFFFAOYSA-N 392.436 4.017 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)OCC(C)C)CC2)oc1C 2056225637 VFLRTTVGYHBOJK-LJQANCHMSA-N 390.524 4.396 0 40 GIAB COc1ccc(-n2c(SCc3ccc(C)cc3)nc3c(c2=O)SCC3)cc1 4106539 CUHLZHGKPBJTCD-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1 4359164 ASLVZTFHSDBPEW-SOFGYWHQSA-N 375.494 4.105 0 40 GIAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)c1 5241446 YDSMMVJUAKHFGA-UHFFFAOYSA-N 394.905 4.304 0 40 GIAB Cc1ccc(N2C[C@H](CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1 8839272 IJKYGHQETNRLQZ-AWEZNQCLSA-N 393.365 4.161 0 40 GIAB CC[C@H](C(=O)N1CCN(Cc2nc(-c3ccco3)cs2)CC1)c1ccccc1 23137306 UFCPKFSQEAJUGP-SFHVURJKSA-N 395.528 4.241 0 40 GIAB COc1ccc2ccccc2c1[C@@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2CCCN21 102850689 CKCYUEFZCAIOJU-UGKGYDQZSA-N 376.431 4.497 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CC[C@H](Oc2ccc3ccccc3n2)C1 225739928 UMWQALFIRYVPMC-SFHVURJKSA-N 381.863 4.251 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(C)c(C)c3)n2CCO)cc1OC 9317478 MDRFTGNCJYDGAX-DQRAZIAOSA-N 384.501 4.075 0 40 GIAB FC(F)(F)c1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCNC3)n2)c1 19330820 ZNFKUQWZCPNIFM-CQSZACIVSA-N 385.393 4.378 0 40 GIAB COCCn1ccc2c(NC(=O)c3cc4cc(OC)c(OC)cc4[nH]3)cccc21 96116455 PNAMQLXCLUBTHM-UHFFFAOYSA-N 393.443 4.039 0 40 GIAB biogenic CC[C@H](CNC(=O)COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1 40079772 JBOMCIQVQLPVKY-QGZVFWFLSA-N 392.455 4.221 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1csc(Br)c1 40120382 RCXFMLUPJXPFJG-UHFFFAOYSA-N 379.323 4.383 0 40 GIAB CCCCCCn1c(=N)n(C[C@H](O)COc2ccc(C)cc2)c2ccccc21 20291252 QBQNBRYSAGGFGD-IBGZPJMESA-N 381.520 4.251 0 40 GIAB COC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)C1c1ccccc1 677372 RVKKBEQUIXKJEV-UHFFFAOYSA-N 377.440 4.184 0 40 GIAB COc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccccc2)cc1 707400 JVTCRBRRWDUIEM-QFIPXVFZSA-N 380.465 4.483 0 40 GIAB Cc1ccc(-c2csc3nnc(SCC(=O)N4CCCCCC4)n23)cc1 937508 SNUDHIHNFVXMLX-UHFFFAOYSA-N 386.546 4.261 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(Cc2ccccc2)oc1N1CCCCC1 947256 FSFZNRJVOJLJGH-UHFFFAOYSA-N 382.485 4.089 0 40 GIAB Cc1nc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2cc1Br 1276092 VIGVEFDPUWOLRX-UHFFFAOYSA-N 378.251 4.019 0 40 GIAB CC(C)(C)OC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2246054 HRYCJRWECNYYGA-UHFFFAOYSA-N 388.471 4.365 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C2SCCC(=O)N2[C@@H]1c1ccccc1 2701413 ZLTNZUXDJBGSNF-HXUWFJFHSA-N 392.480 4.037 0 40 GIAB CC(C)c1ccc(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 3324410 UJGCHBQFENLSBL-UHFFFAOYSA-N 391.254 4.352 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 3565126 RIFPJNGBVIUZMM-JTQLQIEISA-N 387.983 4.491 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3592096 JTDNPHFBNUIROI-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB Fc1cccc(Cl)c1CSc1ncnc2c1nnn2Cc1ccccc1 4166362 GIQKGXNVTGARRZ-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1 4326266 TZBVZOWUBHZKLX-UHFFFAOYSA-N 381.395 4.304 0 40 GIAB O=C(NCCCc1nc2ccccc2n1Cc1ccccc1F)c1ccco1 4386836 USISINIZAQAVHQ-UHFFFAOYSA-N 377.419 4.179 0 40 GIAB CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N(C)c3ccccc3)nc21 4500903 WFAAHBXPBOIPIV-AWEZNQCLSA-N 391.500 4.143 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 4571972 CEZHKGMCOSMLSG-KNLSSUFOSA-N 383.831 4.268 0 40 GIAB Fc1cccc(Cl)c1Cn1cc(C(=S)N2CCOCC2)c2ccccc21 4675647 BHWIPCNJDBWZRJ-UHFFFAOYSA-N 388.895 4.490 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)[C@H]3COc4ccccc4O3)cs2)cc1 4835837 WYYNKVIJDYAJCM-GOSISDBHSA-N 382.441 4.078 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)c1 5166135 UPCYLLBIRMOTDR-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2)cc1 5180147 QXJPRKGUEAVTII-NSHDSACASA-N 387.896 4.202 0 40 GIAB CC(C)c1ccc(-c2csc3ncn(CC(=O)NC4CCCC4)c(=O)c23)cc1 5610377 WKUOMTGNLQQYJP-UHFFFAOYSA-N 395.528 4.307 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1ccc2c(c1)CCC2 5958269 YZJGLSAZAIRBJP-IBGZPJMESA-N 376.485 4.281 0 40 GIAB C[C@@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)N1CCc2ccccc21 6141022 YPQIQNFIYIYZHL-OAHLLOKOSA-N 394.496 4.140 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(C)C)n2)cc1 6154667 VTXLBBZTVWIJBP-UHFFFAOYSA-N 382.489 4.335 0 40 GIAB Cc1nnc2c(NCc3ccccc3)nc3ccc(C(=O)c4ccccc4)cc3n12 6791555 IZIHGRWNTBVDED-UHFFFAOYSA-N 393.450 4.429 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)Nc1nnc(SCc2ccccc2)s1 6886517 WNTAWMFDUIQHPS-UHFFFAOYSA-N 397.525 4.337 0 40 GIAB CCOc1ccc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)cc1 6963099 VBUNJIJITBKLHH-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c1 7399641 UNOSPLOUICFREN-CQSZACIVSA-N 376.378 4.314 0 40 GIAB O=C(NC1CC1)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1 8391281 ZSRVHGDWPQGYCW-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3ccc(C)c(C)c3)n2)cc1OC 8738381 PNGULHUQBDPRCC-UHFFFAOYSA-N 398.484 4.462 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(Br)cc2)cc1 8917003 KQOFXBJMIWAQIC-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB Cc1ccc2c(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cc(=O)oc2c1 9704899 SMWOATXPJVDAHY-UHFFFAOYSA-N 377.318 4.181 0 40 GIAB Cc1ccc(C)c(/N=c2\scc(-c3ccc(F)cc3)n2N2CCOCC2)c1 9707464 MMFREDAEMGVANY-LNVKXUELSA-N 383.492 4.173 0 40 GIAB O=C1C[C@@H](C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2N1 10381694 ASCGEJFPTJAAMM-HXUWFJFHSA-N 390.414 4.360 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(Br)cc2)c2c1[C@H](C)CC2=O 11052192 IHMCOYGWAOXCDK-GFCCVEGCSA-N 388.261 4.465 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cc(F)ccc1F 11694406 DORUNBCZOJOOID-UHFFFAOYSA-N 375.350 4.331 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1 11718638 XUMOBBPWFXCSNJ-UHFFFAOYSA-N 380.473 4.382 0 40 GIAB COc1ccc(CNC(=O)c2nc(-c3ccccc3F)sc2C)cc1OC 11867532 TXHJMSZGNXXUMJ-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB Oc1ccc(Oc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 12321943 GIEFUDIZCPIRPD-UHFFFAOYSA-N 383.205 4.052 0 40 GIAB OC1(c2ccc(F)cc2)CCN(Cc2ccccc2OCc2ccccn2)CC1 12363566 WTFAAIYVAXTOJE-UHFFFAOYSA-N 392.474 4.283 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 12417703 VVRRLFKDHCSQJE-GJZGRUSLSA-N 380.444 4.071 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Nc1cc(C)on1)CC2 12853292 BBDYSQGXIJEAGI-LJQANCHMSA-N 399.472 4.241 0 40 GIAB CN(c1ccc(N2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 13669524 JVZYEJZNSLIGAV-UHFFFAOYSA-N 385.316 4.419 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3ccc4cc[nH]c4c3)cs2)cc1OC 13724798 QLHVEZAYLTUYAC-UHFFFAOYSA-N 393.468 4.490 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(F)cc1 13768433 PQNBYCABHFNLBR-KJXAQDMKSA-N 383.463 4.343 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 13992638 CCRFDYMTJGOKCS-KRWDZBQOSA-N 380.488 4.464 0 40 GIAB O=C(COCc1cc(-c2cccs2)on1)Nc1cc(-c2cccc(F)c2)no1 15679223 BHJJVQSZBCVJFM-UHFFFAOYSA-N 399.403 4.353 0 40 GIAB CC1CCN(C(=O)c2cc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)no2)CC1 19496740 UPYGTYDIXRLNSO-GOSISDBHSA-N 385.483 4.065 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19501027 GOOWFEHCDJTTNO-JOCHJYFZSA-N 384.545 4.065 0 40 GIAB Cc1ccc(Cc2ccc([C@@H]3CN(C(=O)C4CCCCC4)CCO3)nc2)cc1 19692868 AHQFBFNOSBFKFA-QHCPKHFHSA-N 378.516 4.461 0 40 GIAB O=C(CN1CCc2nc(-c3cccc(F)c3)sc2C1)Nc1ccc(F)cc1 19719747 JPINELLUYMUCAC-UHFFFAOYSA-N 385.439 4.085 0 40 GIAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(C)c4)n3)cc21 19796481 DIHNXSQYQSWUTF-UHFFFAOYSA-N 393.468 4.116 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 20143967 VISLSPZPGOHGSZ-UHFFFAOYSA-N 391.851 4.362 0 40 GIAB COc1cc2c(cc1/C=C/C(=O)OCc1cc(-c3ccccc3)no1)O[C@@H](C)C2 22132808 XGRKJQNZLWTJGU-HVHJFMEUSA-N 391.423 4.430 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCC[C@H](C)C3)cc2)c(C)c1Br 27970281 JWUJGGXHZJIQOG-ZDUSSCGKSA-N 390.325 4.183 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2csc(-c3ccc(F)cc3)n2)cc1 30515403 MWYAUDGHOBSPGF-UHFFFAOYSA-N 384.432 4.008 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12 31177765 MCGQUHJCDQORJU-NSHDSACASA-N 376.334 4.318 0 40 GIAB CCN(CC)[C@H](CNC(=O)CSc1ccncc1)c1ccccc1Cl 32316057 DBTAQADJKKKIDI-GOSISDBHSA-N 377.941 4.026 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1C 32647201 JWXMJLAWMBKKOD-UHFFFAOYSA-N 397.478 4.243 0 40 GIAB COCCNC(=O)/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1 33462848 VNRIZYDMSDKOCP-QBFSEMIESA-N 390.270 4.173 0 40 GIAB COc1ccc2c(c1)C=C(CN(CCCn1ccnc1)Cc1ccc(C)o1)CO2 36740268 LWCBRKDXODCAKR-UHFFFAOYSA-N 393.487 4.161 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2cc(C)nc3cc(F)ccc23)cc(OC)c1OC 40111791 WHJDGRKFNNYVPT-CYBMUJFWSA-N 398.434 4.199 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCc2ccc(OCc3nccn3C)cc2)s1 40134859 CRXQGUMWTGOEEK-UHFFFAOYSA-N 398.484 4.075 0 40 GIAB O=C(CCc1nnc(-c2ccsc2)o1)Oc1ccc(Br)cc1 43083264 YZAHUEGQBDRDCP-UHFFFAOYSA-N 379.235 4.099 0 40 GIAB O=C(/C=C/c1cccs1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 44099078 FVXFPTNJZKBWGE-BQYQJAHWSA-N 383.448 4.357 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 44837389 VGURIGDKQCDTLC-UHFFFAOYSA-N 378.176 4.370 0 40 GIAB Cc1[nH]c2c(C(=O)Nc3ccc(N4C[C@H](C)O[C@@H](C)C4)nc3)cccc2c1C 48237375 ZBUWDHKRFGGVJQ-KBPBESRZSA-N 378.476 4.046 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 48368336 ALEZUJNZZXDKCM-INIZCTEOSA-N 392.430 4.162 0 40 GIAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(C[C@H]1CCCO1)CO2 57093618 HAOPRZGAXWATAK-GOSISDBHSA-N 377.440 4.099 0 40 GIAB biogenic COc1ccc(C(N)=O)cc1NC(=O)c1sc(-c2ccc(C)cc2C)nc1C 65607280 JXUWQSYHHAEQLR-UHFFFAOYSA-N 395.484 4.095 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3c(O)cc(F)cc3F)n2)cc1OC 66042861 FNRCVWPUUQMDLU-UHFFFAOYSA-N 392.383 4.063 0 40 GIAB Cc1ccc(CNC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1 67257317 ZWQIUKHIUPMRTG-UHFFFAOYSA-N 381.476 4.308 0 40 GIAB O=C(NCc1ccco1)c1cc2ccccc2o/c1=N\c1ccc(F)cc1F 67295440 SDTOOVHLWZBXEQ-DAFNUICNSA-N 380.350 4.466 0 40 GIAB O=C(Nc1nnc(SCc2cccnc2)s1)c1cc(-c2ccccc2)on1 70635154 GLMBBLSRRLETHE-UHFFFAOYSA-N 395.469 4.133 0 40 GIAB O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccccc1)CC2)c1cccs1 70638665 FBLYPDYVIYFHKB-UHFFFAOYSA-N 384.486 4.047 0 40 GIAB Cc1nccn1-c1cccc([C@H]2CCCN(C(=O)CCCc3ccccc3)C2)n1 72378990 OROLQUONECKOOI-NRFANRHFSA-N 388.515 4.305 0 40 GIAB COc1ccc(-c2nc(C)sc2C(=O)Nc2nnc(C3CCC3)s2)cc1 72402317 QSRLLKSBAVWHNF-UHFFFAOYSA-N 386.502 4.498 0 40 GIAB O=C(NC1CCCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 89814391 ZVUIISUKOZYAFO-UHFFFAOYSA-N 390.480 4.079 0 40 GIAB O=C(Nc1cccc(OCc2ccccn2)c1)N1CCOc2ccccc2C1 95365015 QRMKBDPSGRUUFN-UHFFFAOYSA-N 375.428 4.087 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)OCc1coc(-c2ccccc2)n1 96999680 ABDYFDMXESKJKL-QGZVFWFLSA-N 386.448 4.174 0 40 GIAB O=C(CN1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1)Nc1ccccc1 98212431 GWOBBULNARFDHZ-UHFFFAOYSA-N 396.878 4.208 0 40 GIAB COc1cc(C(=O)N2[C@@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)cc(OC)c1OC 100166272 LBNULVKGQGJNOZ-RTBURBONSA-N 399.462 4.402 0 40 GIAB Cc1noc(C)c1CCc1cc(O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 100776402 DLPYMTNGYKLOLE-UHFFFAOYSA-N 382.851 4.454 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)[C@H]2C1 102553786 CWPKCHXUYDTENL-UXHICEINSA-N 375.424 4.060 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1C 136694993 NPUJAQZAKYNPAP-DJKXOVBDSA-N 390.483 4.481 0 40 GIAB CC(C)Oc1ccc(C(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)cn1 219330516 GUBSYQSMBWGRHG-GOSISDBHSA-N 392.471 4.467 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 219604639 JXZGDJSMRZCGEU-LIRRHRJNSA-N 377.868 4.090 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1Cl 220351640 USPPRPCIDCSKLJ-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 222734390 UALYJOGEFUIYGP-UONOGXRCSA-N 375.852 4.064 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 222886092 REYTXUKZKUSYPZ-PMACEKPBSA-N 380.492 4.394 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccc(C(C)C)cc2)cc1Br 223729304 AASWNRJHZMJBTO-UHFFFAOYSA-N 398.322 4.060 0 40 GIAB COC(=O)c1cc(NC(=S)NC2(c3ccco3)CCCC2)ccc1Cl 225861584 CGYUVTASMUZBSE-UHFFFAOYSA-N 378.881 4.476 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)c3cccc(C)c3)CCO2)n1 257230075 GASGOUBKTDFXNT-NRFANRHFSA-N 391.471 4.130 0 40 GIAB CCCOc1ccccc1C(=O)Nc1cccc(I)c1 408587647 SUQRJUACMPMKOU-UHFFFAOYSA-N 381.213 4.332 0 40 GIAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccccc2)C1=O 409334988 YFXGZGZXDOYCJB-UNOMPAQXSA-N 381.453 4.393 0 40 GIAB CN(Cc1ccc(C(=O)O)cn1)C(=O)OCC1c2ccccc2-c2ccccc21 521396611 UHQLBESLOOECTI-UHFFFAOYSA-N 388.423 4.161 0 40 GIAB COc1ccc(CCNC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)cc1OC 524731570 CIADASUGTCFGAR-IBGZPJMESA-N 393.487 4.104 0 40 GIAB biogenic O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCC(F)(F)[C@@H](CO)C1 569897662 WTDLYVFBCISUAD-LLVKDONJSA-N 394.468 4.115 0 40 GIAB Cn1cc(-c2cc(CNC(=O)C3c4ccccc4Oc4ccccc43)ccn2)cn1 575618710 NUXWJBXEYIYHEP-UHFFFAOYSA-N 396.450 4.036 0 40 GIAB O=C(NCc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2cccs2)s1 585147835 AXSYNFNNOODGFR-CQSZACIVSA-N 376.478 4.149 0 40 GIAB CCOc1ccc(NC(=O)N2CCC(c3ccc4cccnc4n3)CC2)cc1 653914155 IQOZSXAGLZKAEL-UHFFFAOYSA-N 376.460 4.440 0 40 GIAB Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)NCCc1c[nH]c2cc(Cl)ccc12 678778504 OAZPRBWTNDJKAX-GOSISDBHSA-N 385.899 4.250 0 40 GIAB O=C(c1ccncc1)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1 1614939045 LCHGEBSMGWGWNZ-QFIPXVFZSA-N 385.458 4.021 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@@H](C)C2 996542 WIYMNEYXRDVFGL-LLVKDONJSA-N 397.452 4.018 0 40 GIAB O[C@]1(c2cccs2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 1105693 KYSGVHZUAPQQRT-SFHVURJKSA-N 381.443 4.417 0 40 GIAB Cc1ccccc1NC(=O)NC1(C(=O)N2CCc3ccccc32)CCCCC1 1344825 YHQAOZACPRURCF-UHFFFAOYSA-N 377.488 4.409 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1ccccc1)c1c(C)c(C)cc(C)c1C 1710845 ZTRLSOGNKWBEGF-DEOSSOPVSA-N 383.532 4.041 0 40 GIAB COC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3 2235997 UNLDDTDIDVGEKO-UHFFFAOYSA-N 387.530 4.192 0 40 GIAB CCCCN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 2431074 HJUZQYJAKLVYKE-FQEVSTJZSA-N 399.288 4.313 0 40 GIAB CCCCN(CCCC)CCCn1cnc2c([nH]c3ccc(OC)cc32)c1=O 2431564 JNYHKOOHMFHKRH-UHFFFAOYSA-N 384.524 4.179 0 40 GIAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(N)=O 3200564 IBFPCSXHYQFPMP-UHFFFAOYSA-N 379.456 4.447 0 40 GIAB Cc1cc(NC(=O)CSc2ncnc3ccccc23)ccc1Br 3244127 LTJZGKOQBOXJIC-UHFFFAOYSA-N 388.290 4.432 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1 3252704 NDZYDBLDEGHKTQ-UHFFFAOYSA-N 394.493 4.290 0 40 GIAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 3265990 JSIWPZZJJFHWIJ-QFIPXVFZSA-N 388.467 4.471 0 40 GIAB O=C(OCc1cc(Cl)ccc1OC(F)F)c1cncc(Br)c1 3305827 OZZXSMLZGFVVHC-UHFFFAOYSA-N 392.583 4.456 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1 3332534 XCLYQJRYQKTTNZ-CYBMUJFWSA-N 381.303 4.139 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(N)=O)n2-c2ccccc2C(C)C)cc1 3484205 XLNGZIJBJRFSDA-AWEZNQCLSA-N 396.516 4.032 0 40 GIAB CCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OC)cc2OC)cc1OC 3615201 ZPWNLJRCEIJERL-RMKNXTFCSA-N 391.851 4.416 0 40 GIAB COc1cc(C(=O)OCc2coc(-c3cccs3)n2)ccc1OC(F)F 4369748 PGZWNLRRJVQJRU-UHFFFAOYSA-N 381.356 4.370 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1cc(C(F)(F)F)ccc1Cl 4435322 XAVDLRJECGETMK-UHFFFAOYSA-N 397.736 4.483 0 40 GIAB Cc1csc(SCc2cc(=O)c(OC(=O)c3c(F)cccc3F)co2)n1 4518832 WAUDVGAWVOZRLI-UHFFFAOYSA-N 395.408 4.194 0 40 GIAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 4525622 KARNKDHEYKIMBZ-JOCHJYFZSA-N 377.465 4.064 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(Br)cc2)N3)C1 4555594 ITKJKOWYUPKITN-OAHLLOKOSA-N 392.322 4.318 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1 4783689 CZIMQQSJKOCNDI-LLVKDONJSA-N 380.227 4.010 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871102 AFSLPOYOTJXNQA-HZPDHXFCSA-N 392.455 4.441 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(C)c(C)c1 4943805 XNCQDBVCMNVCBB-UHFFFAOYSA-N 395.459 4.033 0 40 GIAB CCN(C(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O)c1cccc(C)c1 5304390 RGCDBFLUCMYXSR-UHFFFAOYSA-N 397.478 4.420 0 40 GIAB COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3Cl)o2)cc1OC 5372442 NDSBGQKTEOEYLB-CSKARUKUSA-N 385.807 4.059 0 40 GIAB Cc1nc(SCC(=O)N(C)Cc2ccco2)c2c3c(sc2n1)CCCC3 6113792 IFOKGUCEEVVJHP-UHFFFAOYSA-N 387.530 4.222 0 40 GIAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc2c(c1)OCCO2 6677903 CCNLEYZKKDLGMB-UHFFFAOYSA-N 399.402 4.484 0 40 GIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cccc(C)c4)nnc23)cc1 6781169 ARKIQTBUFMMCPU-UHFFFAOYSA-N 380.451 4.376 0 40 GIAB C[C@H]1Sc2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2NC1=O 7973688 VQLIGQXKDDISIS-ZHHULCEESA-N 384.545 4.456 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cn2ccccc2n1)c1ccccc1 8232261 LFRCTDNELKXXDD-MRXNPFEDSA-N 384.439 4.078 0 40 GIAB CC(C)CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810452 HEFFEVBULMYMEG-UHFFFAOYSA-N 398.887 4.056 0 40 GIAB Cn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc2c(c1)OCCO2 9356045 FZOJARSIOHSOFS-UHFFFAOYSA-N 391.855 4.338 0 40 GIAB CC(C)[C@H](NC(=O)CN(C)Cc1ccccc1Br)c1cccs1 11462228 GEQQOZLRGAAUFW-SFHVURJKSA-N 395.366 4.456 0 40 GIAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC[C@@H]4CCCO4)n3)ccc21 12220068 RENORBDJNICKQM-KRWDZBQOSA-N 385.533 4.336 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN[C@@H](C)c2ccc(Cl)c(Cl)c2)c1 12864671 GPWRIOZACIOKID-NSHDSACASA-N 380.275 4.241 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2cccs2)cc1 12936955 NJBINQYNFBFYLC-UHFFFAOYSA-N 389.480 4.028 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 13001421 VFCJPYPVOBZKPK-LFYBBSHMSA-N 379.334 4.414 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCSCc1ccccc1 13682062 FILYOFGHMSDEEG-UHFFFAOYSA-N 390.357 4.346 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)s1 15193333 MBVYTHVKICTATN-UHFFFAOYSA-N 397.481 4.496 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O 15226007 ROOJUIYNXQXNFR-UHFFFAOYSA-N 393.512 4.026 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1C[C@H](C)O[C@H](C)C1 15544488 ZCIQADIWSGNEQA-BETUJISGSA-N 389.293 4.069 0 40 GIAB O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1 15987640 XNXMXBBJJJNVPV-DFBITEFZSA-N 394.452 4.014 0 40 GIAB Clc1cc(CSc2nnnn2C2CCCCC2)cc2c1OCCCO2 16295506 AOQQABJXXKUMJK-UHFFFAOYSA-N 380.901 4.285 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CCCN(Cc3cccs3)C1)CC2 19498325 QESXOWMXSPGDCV-FUHWJXTLSA-N 386.561 4.349 0 40 GIAB CCCN1CCN(C(=O)CC)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19503167 YYQBLONOXZZLBV-OAQYLSRUSA-N 378.516 4.003 0 40 GIAB Cc1onc(-c2cccnc2)c1C(=O)N[C@@H](Cc1ccsc1)c1nccs1 19579709 LQXGRJDPLIAKKB-HNNXBMFYSA-N 396.497 4.277 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1cc(-c2cccc(F)c2)no1 19718200 UOHSMZNQYBTQOR-UHFFFAOYSA-N 380.354 4.117 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1cccnc1 19909424 BEXNJVKQJLBDAZ-UHFFFAOYSA-N 382.913 4.091 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cl)c(C(=O)O)c1 20143083 JZFZYTWSXFSSLZ-UHFFFAOYSA-N 398.640 4.370 0 40 GIAB C[C@@H](Sc1nnc2sc3ccccc3n12)c1nc2ccccc2c(=O)[nH]1 23632079 FSPUEICWKVNOEL-SNVBAGLBSA-N 379.470 4.034 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)sc2n1 25252728 DPMNTZVNVYPFOP-SFHVURJKSA-N 379.529 4.226 0 40 GIAB CSc1ccc(N2C[C@@H](C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 30997291 ZCFRSORIGQCGBR-IBGZPJMESA-N 392.524 4.077 0 40 GIAB CC(C)Oc1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1Cl 31923125 BHWYXXANZWVLMS-UHFFFAOYSA-N 390.867 4.211 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccco2)C1 32397515 NFGTWYDOMBGFQG-LPHOPBHVSA-N 386.517 4.241 0 40 GIAB COc1ccc(CCNC(=O)c2cccc3c4c([nH]c23)CC[C@@H](C)C4)cc1OC 32914047 LNMQCNJXAFCJNN-OAHLLOKOSA-N 392.499 4.282 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1cc(C)ccc1C 33317680 HVHGHXIYOXPZFD-NRFANRHFSA-N 377.488 4.416 0 40 GIAB Cc1cc(=O)oc2c1c(-c1ccccc1)nn2-c1ccc(Cl)c(C(=O)O)c1 36047613 KSHVOJYZCBOEDY-UHFFFAOYSA-N 380.787 4.306 0 40 GIAB CCCc1nnsc1C(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 38677976 SUQPTSULDNNLMX-UHFFFAOYSA-N 398.513 4.007 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)c1 59843111 FJDBJKKVFFBSFZ-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1nc(NC(=O)c2cc(O)c(OCc3cccc(Cl)c3)cn2)sc1C 61721068 TZEXRVKFGJWIPO-UHFFFAOYSA-N 389.864 4.345 0 40 GIAB O=C(Nc1cc(Cl)ccc1O)c1ccc(Cn2nnc3ccccc32)cc1 63803319 NEIQVNIYFJLDTA-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB CCOc1cc(NC(=O)c2ccc[nH]2)c(OCC)cc1NC(=O)c1ccccc1 65585112 NXIBNWMXJCYCHZ-UHFFFAOYSA-N 393.443 4.317 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc4cccnc34)c12 68745812 DHABXNSCVBTOTC-UHFFFAOYSA-N 384.395 4.269 0 40 GIAB O=C1CCCN1C[C@H]1CCCCN1c1nc(-c2cccs2)nc2ccccc12 72281929 RVAXDMTYVSWXQE-MRXNPFEDSA-N 392.528 4.340 0 40 GIAB CCSCC[C@H](C)N(C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1 72305344 ZXIWPXZEYZBKOR-ZDUSSCGKSA-N 377.381 4.415 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349490 QVQNUNGSYBGQPB-LJQANCHMSA-N 389.474 4.155 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2cccs2)CC1 77099783 DEUQCQVVHZZOOY-UHFFFAOYSA-N 391.436 4.215 0 40 GIAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C(C)C)cc1 79190407 KTLIKILWODXOHW-NQIIRXRSSA-N 378.424 4.372 0 40 GIAB biogenic CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(C[C@@H](C)c2ccccc2)o1 79443096 GTMZOMILQLAWDF-HUUCEWRRSA-N 399.520 4.313 0 40 GIAB O=C(NC1CC1)c1ccsc1NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 84502140 NJBDBWJAIIAHAA-UONOGXRCSA-N 394.418 4.401 0 40 GIAB Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 95453188 ALHKWNRFAZCILN-IBGZPJMESA-N 381.455 4.313 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Br)cc2Cl)C1 95643230 NNHIZVJTGUMGOW-CYBMUJFWSA-N 376.678 4.411 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119670 PSSLTQIOIGUCQT-HNNXBMFYSA-N 389.411 4.326 0 40 GIAB O=C(NCc1cccc(N2CC=CC2)c1)Nc1ccc(N2CCCCC2)cc1 101392328 LMOUILVUJLFCJB-UHFFFAOYSA-N 376.504 4.375 0 40 GIAB O=C1/C(=C\NCc2cccnc2)c2ccccc2C(=O)N1c1ccccc1Cl 102330012 WPNMPISZQBBGOS-JXAWBTAJSA-N 389.842 4.053 0 40 GIAB O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104105681 WFNWBCXXSCROFS-UQGJSVSASA-N 382.929 4.465 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 118916029 RIGYQZYGTOVKFZ-WELPRLBBSA-N 384.564 4.178 0 40 GIAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCCC1 197590404 ZWMXWPGKHMZMAN-QHCPKHFHSA-N 392.543 4.408 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCS[C@@H](c2ccccc2F)CC1 219153174 RMZKQIVFPYTJJD-FERCGXDMSA-N 377.506 4.306 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3cccnc3)N21 222684886 MGGQBKSGUYMUQF-DZFGPLHGSA-N 389.528 4.306 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224138182 VOTUWADOMRUQHB-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224645355 HJJFNDUULNVXDS-HXUWFJFHSA-N 392.543 4.485 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1 225018135 NDHITODKVVNJFD-UHFFFAOYSA-N 379.287 4.401 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1cc(C(=O)OC)ccc1Cl 225582639 LGLUZFHKWPENAG-OAHLLOKOSA-N 397.972 4.068 0 40 GIAB Cc1cc(C)cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)c1 225771875 BUXWRZNFLBFXIX-UHFFFAOYSA-N 383.561 4.263 0 40 GIAB CCc1nnc2sc(-c3ccc(N(CC)CC)c(Br)c3)nn12 226332237 OIMDDYKFDCJHLA-UHFFFAOYSA-N 380.315 4.024 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1ccc(C(=O)O)o1 226355263 YLGNZSNBPBBJDL-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB Cc1nc([C@@H]2CCCN(CC3CC3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257260167 LBPKZOKPJXOKEJ-GOSISDBHSA-N 396.510 4.003 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c(C)c1 408622879 NVHMWRIBGMAKLK-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccc(OC)c(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 408628347 XKMLVKUKEXUHAQ-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB O=C(O)COc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl 409096450 DIYDNRKIFYVHTL-XGICHPGQSA-N 397.736 4.315 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2C[C@@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)cc1F 515129938 UEGKICBGDSDBQN-CWLKWCNXSA-N 396.418 4.044 0 40 GIAB O=C(N[C@@H](c1cccnc1)C1CC1)c1cc(-c2ccc(Br)cc2)[nH]n1 534002702 PRGLMNSBMBWTCX-GOSISDBHSA-N 397.276 4.115 0 40 GIAB CN(CCOc1ccc(F)cc1Cl)C1CCN(C(=O)c2ccccc2)CC1 536731905 SKKBEKUPVYVPPU-UHFFFAOYSA-N 390.886 4.095 0 40 GIAB O=C(Cc1cccc(O)c1)N1CCC[C@]2(CCCN2Cc2cccc(F)c2)CC1 585100830 YFIKZBIXPLBJDW-DEOSSOPVSA-N 396.506 4.121 0 40 GIAB Fc1ccc(-c2nc(CN3CCN(Cc4cnc(C5CC5)o4)CC3)cs2)cc1 585123918 OKAITFXRYHIHOM-UHFFFAOYSA-N 398.507 4.132 0 40 GIAB Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CCCCN3Cc3ccccn3)n2)n1 643912164 UHQLCUPDXCAGTI-LJQANCHMSA-N 389.507 4.058 0 40 GIAB CC(C)Oc1ncc(C(=O)N2CCC[C@H]2Cn2cnc3ccccc32)cc1Cl 677367163 DQBVXWDUYODIGE-INIZCTEOSA-N 398.894 4.177 0 40 GIAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)N[C@@H]1c1ccccc1F 2049251895 FVCRWAHFKWVHAF-LJQANCHMSA-N 384.476 4.407 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccn2)nc2ccccc12 17304675 LEFIGTXELGZGDP-UHFFFAOYSA-N 383.407 4.320 0 40 GIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 896929 SCXBVALNZUZASP-UHFFFAOYSA-N 387.534 4.078 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 917242 HPJAAXOZUUIBSU-OAHLLOKOSA-N 381.505 4.096 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(C)=O)cc2c1 1366951 DNBOFQGLCMKKAZ-UHFFFAOYSA-N 384.863 4.129 0 40 GIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC1 2475886 XECRKJZXEWDTLZ-GXSJLCMTSA-N 388.777 4.026 0 40 GIAB Cc1cccc(Cl)c1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21 51316222 YLQXVEHLHYCJAP-UHFFFAOYSA-N 386.879 4.310 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)o1 2630109 UVVLDARBCXUQBB-UHFFFAOYSA-N 395.440 4.258 0 40 GIAB Cc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C 2754200 MODYQDLUEPEDKV-UHFFFAOYSA-N 392.290 4.149 0 40 GIAB COc1cccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)c1 101169033 WJVXQWLTOWUSBM-KRWDZBQOSA-N 383.249 4.105 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1cccc(Cl)c1Cl 29505579 LNNOOWBIADOUEO-GETOMWPZSA-N 391.298 4.170 0 40 GIAB Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)C[C@@H](c1ccc3c(c1)OCO3)O2 11867458 KDTUYTMSDIWTEH-INIZCTEOSA-N 378.380 4.153 0 40 GIAB biogenic COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10359043 WRNIBBJYLWVZRR-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc2nc(CSCc3nc(-c4cccc(Cl)c4)no3)cc(=O)n2c1 32778694 YQLCQGROWXOXOS-UHFFFAOYSA-N 398.875 4.140 0 40 GIAB COc1ccc([C@@H]2C[C@@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)cc(C)c32)cc1 8686939 YKCPJOFNMLHJSR-JTSKRJEESA-N 398.528 4.378 0 40 GIAB Cc1cc(C)n2ncc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c2n1 32761030 SUAFISKYXSQTKM-UHFFFAOYSA-N 389.484 4.286 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N(C)Cc3ccccc3C)ccc2c1 16353940 CJTOTSVPZCEYIM-UHFFFAOYSA-N 376.500 4.247 0 40 GIAB CNc1c(NC(=O)Nc2ccc(Br)cc2)c(=O)oc2ccccc12 101094548 ZLIKBFLAAWMQDD-UHFFFAOYSA-N 388.221 4.241 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc2nsnc2c1 59294140 UNJRDSONLGAHKP-UHFFFAOYSA-N 383.285 4.125 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@@H]1Cc2ccccc2O1 33116703 OZVWXEMAWCUPOQ-ZDUSSCGKSA-N 386.810 4.176 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl 782895 KUQBLLRLAFNKHF-UHFFFAOYSA-N 399.299 4.294 0 40 GIAB CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C 981684 ZBTMWRWNWUVQHQ-WQRHYEAKSA-N 397.500 4.108 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CN3CC(=O)Oc4ccccc43)ccc21 938296 XEOCURGEWVMHMY-UHFFFAOYSA-N 399.450 4.179 0 40 GIAB CSCc1c(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)oc2ccccc12 8071743 FNWKRDHUAXSTIW-CZUORRHYSA-N 375.490 4.148 0 40 GIAB Cc1cc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nc(C)n1 24567941 PEBLUXLRUJUYFY-LJQANCHMSA-N 391.496 4.352 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 27553646 GWHLRGLANJHOEU-ZDUSSCGKSA-N 396.409 4.182 0 40 GIAB C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3222880 SISNIAKPWKBZPP-SECBINFHSA-N 376.787 4.112 0 40 GIAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=O)c(Br)s1 3394988 UJRPQQHTNJBRCK-UHFFFAOYSA-N 393.184 4.422 0 40 GIAB CCOc1ccccc1OCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12785965 DKFOUADFKLPBLY-MRXNPFEDSA-N 396.512 4.480 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 8245739 DDEYGIQZOMQDRX-CYBMUJFWSA-N 395.261 4.162 0 40 GIAB C[C@@H](NC(=O)COc1ccc(-c2nnco2)cc1)c1ccc(Cl)cc1Cl 3408396 UOJCLVLLJRPQKG-LLVKDONJSA-N 392.242 4.300 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 3405965 AVRCFITUKYHOFY-UHFFFAOYSA-N 380.231 4.163 0 40 GIAB OC1=N[C@@H](c2ccc(O)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 3667901 WYFJZBXPAKAKRB-HXUWFJFHSA-N 391.496 4.441 0 40 GIAB COC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 8314339 GFLHCGDHUYGTIW-CYBMUJFWSA-N 387.892 4.300 0 40 GIAB COc1cc2c(cc1NC(=O)c1cnc3c(c1)c(C)nn3C)oc1ccccc12 23751720 WPTYSPASOBHQMY-UHFFFAOYSA-N 386.411 4.437 0 40 GIAB COc1ccc(N2C[C@H](c3nc(-c4ccccc4C)no3)CC2=O)cc1Cl 8605061 AXSWTYYQLGDTJS-CYBMUJFWSA-N 383.835 4.228 0 40 GIAB O=C1/C(=C/Nc2ccccc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 13302720 WOTNESSVLZSENC-DEDYPNTBSA-N 398.418 4.051 0 40 GIAB COCc1c(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)oc2ccccc12 63584345 OFICVDFSMAEACG-UHFFFAOYSA-N 382.435 4.435 0 40 GIAB Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1 4072909 USTGHJFYDGLRES-UHFFFAOYSA-N 389.164 4.052 0 40 GIAB CCOC(=O)c1c(NC(=O)CN(CC)C2CCCCC2)sc2c1CCCC2 4091285 PDBOQDKCUVJEOM-UHFFFAOYSA-N 392.565 4.397 0 40 GIAB Cc1ccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1 17945473 RMRBKEPUWFWWNA-RGEXLXHISA-N 379.419 4.187 0 40 GIAB C[C@@H](Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)NC1(C#N)CCCCC1 6111951 YXCWITKVEQHUGY-MRXNPFEDSA-N 394.446 4.167 0 40 GIAB COCCn1ccc2c(NC(=O)Cn3cc(C(C)=O)c4ccccc43)cccc21 70666539 DQDBUSQELBVEER-UHFFFAOYSA-N 389.455 4.084 0 40 GIAB biogenic O=C1c2ccccc2N[C@]2(C(=O)Nc3ccccc32)N1Cc1ccc(Cl)cc1 8704941 KIVFYHBENOGZSJ-QFIPXVFZSA-N 389.842 4.213 0 40 GIAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 5413843 JDYLYTQNDFFRSB-NSHDSACASA-N 392.546 4.106 0 40 GIAB CN(C)c1c(Cl)cccc1NC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 67262988 IDBKTEMOPSBLFG-QGZVFWFLSA-N 395.837 4.290 0 40 GIAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1nc2ccc(Cl)cc2s1 15585823 IDURMOLUCNUIAD-VQHVLOKHSA-N 395.875 4.241 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)N1CCCCC1 9190733 NWOUTGGFSCTPRM-HSZRJFAPSA-N 387.483 4.116 0 40 GIAB CCc1ccccc1Nc1nnc(SCc2ccc(OC)cc2)n(CC)c1=O 28536728 RUBZQFFULJFXMA-UHFFFAOYSA-N 396.516 4.265 0 40 GIAB Cc1ccc(Cc2sc(NC(=O)c3ccc([S@@](C)=O)cc3)nc2C)cc1 84150385 AEYMVWLTFBWSJI-SANMLTNESA-N 384.526 4.340 0 40 GIAB CC(C)Oc1ccc(-c2nc(C(=O)N[C@H]3CCO[C@H](C4CC4)C3)cs2)cc1 97142660 WQEILGQDNORANM-LPHOPBHVSA-N 386.517 4.285 0 40 GIAB COCc1cc(C)nc2sc(-c3noc4ccc(NC(C)=O)cc34)c(N)c12 78549393 GSMZTYPCFSPZLT-UHFFFAOYSA-N 382.445 4.100 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCC[C@@H](Cc2nccn2C)C1 95427832 GKZLCMSFGZNVCS-IBGZPJMESA-N 397.954 4.081 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NCCC[C@@H]3CCCC[C@@H]3O)o2)cc1 89455278 VJORCMUICWLFQT-UWJYYQICSA-N 385.504 4.335 0 40 GIAB CCc1ccc(OCC(=O)NCc2csc(-c3ccc(OC)cc3)n2)cc1 21785891 QWIMGHGYAKACAT-UHFFFAOYSA-N 382.485 4.076 0 40 GIAB Cc1ccccc1NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O 65215645 FHRVQNGVHJQDJW-UHFFFAOYSA-N 390.464 4.378 0 40 GIAB CCOc1cc2c(cc1[C@@H]1C[C@@H]1c1nc(-c3cc(C)ccn3)no1)O[C@H](C)C2 546993536 AOZOYKLRIFXNFR-KMFMINBZSA-N 377.444 4.433 0 40 GIAB Cc1c(-c2cnn(C)c2C)nn(-c2ccccc2Cl)c1-c1cnn(C)c1C 36611609 XFFFVSSQZHLCIS-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccc(Br)cc1F 32930813 KKRSBAOHXOWGJJ-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB O=C(Cc1cccc(C(=O)O)c1)N[C@H](COCc1ccccc1)c1ccccc1 540774283 HKIYMWYJJHKYKL-JOCHJYFZSA-N 389.451 4.002 0 40 GIAB O=C(Nc1ccncc1)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1 36366271 PWDNDZAREMXQTA-UHFFFAOYSA-N 391.210 4.173 0 40 GIAB CC(C)N1CCCC[C@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216423 ZCPDBUUOPXYSJH-IBGZPJMESA-N 388.556 4.074 0 40 GIAB O=C(NCc1cccnc1OCC(F)(F)F)c1cccc(Cl)c1Cl 32817421 HKXCHRNMNINRCY-UHFFFAOYSA-N 379.165 4.260 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC(c1ccco1)c1ccco1 675007778 OWVDKBQJATUNNO-UHFFFAOYSA-N 399.390 4.143 0 40 GIAB O=C(COc1ccc(Br)cc1)NCCCc1ccccc1Cl 218815683 XGFNCFFBTMFWLK-UHFFFAOYSA-N 382.685 4.230 0 40 GIAB C[C@H](NC(=O)c1cccc(Cl)c1)c1cc2c(cc1Br)OCCO2 40156020 GWFWDKUVVVVQNH-JTQLQIEISA-N 396.668 4.365 0 40 GIAB COc1cc(NC(=O)COc2cccc3c2CCCC3)c(OC)cc1Cl 224792242 PQKOPVGEFHMEAD-UHFFFAOYSA-N 375.852 4.254 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220529680 DZNCUFKPJVMXJP-IBGZPJMESA-N 388.533 4.104 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1C 223492524 VNPCHWWKZFTHMK-LEWJYISDSA-N 391.544 4.088 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1 40949276 CIIUDLIHANTXOR-UHFFFAOYSA-N 395.411 4.011 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1 222949984 AMTMWFDDZHIIOM-PMACEKPBSA-N 377.517 4.040 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225507441 PTABCSKXUWOUSY-FQEVSTJZSA-N 380.532 4.178 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCc1ccc(OC)c(OC)c1 223010555 GALMOZDUJHNDFY-GOSISDBHSA-N 391.895 4.182 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225009905 GQHYQOSEJKSJDN-AZUAARDMSA-N 396.531 4.014 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1cccc2ccccc12 223552397 NHLMTXRKAXSIKC-NRFANRHFSA-N 379.456 4.201 0 40 GIAB CCOC1(C(=O)NC2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCC1 585081285 QQESUVFAZMNIEW-UHFFFAOYSA-N 384.442 4.140 0 40 GIAB CSc1ccccc1C(=O)N1CCC(Oc2cnc3ccccc3n2)CC1 90678504 DYYQRXNVNMFRMI-UHFFFAOYSA-N 379.485 4.035 0 40 GIAB O=C(CCc1cccc(Cl)c1)NCC(O)(c1cccs1)c1cccs1 390826945 CWUVJJLCJJVDMJ-UHFFFAOYSA-N 391.945 4.448 0 40 GIAB OCCN1CCC(c2cccc(Nc3ncc(-c4cccc(F)c4)s3)n2)CC1 585263113 LXHHWEKGRALXEG-UHFFFAOYSA-N 398.507 4.260 0 40 GIAB CC(C)c1cc2c(cc1S(=O)(=O)O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 11616686 IWCWQNVIUXZOMJ-YSIASYRMSA-N 380.506 4.152 0 40 GIAB CCn1c(C)cc2cc(NC(=O)c3ccc(-n4cnnc4)cc3Cl)ccc21 12148369 JSQWETHFFSTJRZ-UHFFFAOYSA-N 379.851 4.456 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccs2)s1 13021784 KPCUEOXQAFSDOC-JYRVWZFOSA-N 379.869 4.406 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnnn1-c1ccc(C)c(C)c1 15521996 LWUNOADDLCQKAC-UHFFFAOYSA-N 395.532 4.135 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cc2)cs1 16505132 HJUJPCVWSCEZGB-AWEZNQCLSA-N 395.484 4.372 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCC1(c2ccccc2)CCOCC1 16968793 VPAKKBJDJKFWPH-UHFFFAOYSA-N 375.468 4.083 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)Cc2cccc(Cl)c2)c1C 19558038 ZOWHIDLPINYHKX-KRWDZBQOSA-N 384.867 4.241 0 40 GIAB O=C(O)c1ccc(-c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2)o1 226353612 ABSYWEFLPFUUDG-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB CO[C@@H](c1nc(-c2ccc3scc(Br)c3c2)no1)[C@H]1CCOC1 664911608 FLVQBGXWMCVSDZ-IINYFYTJSA-N 395.278 4.438 0 40 GIAB CN(CC1=CCCOC1)C(=O)Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1 667515742 MCKKEYYZOYIKOV-UHFFFAOYSA-N 399.303 4.322 0 40 GIAB CC1(C)CC(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC(C)(C)N1 9061825 IHFVBIUHMPNMGF-UHFFFAOYSA-N 378.582 4.322 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2F)c1 3398232 DMZLQBXBMKWHJZ-UHFFFAOYSA-N 378.403 4.268 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSCCOc1ccc(Br)cc1 7094577 QVJSXXDUYHAQPE-XJKSGUPXSA-N 386.355 4.256 0 40 GIAB O=C(CSc1nc2ccccc2o1)NCc1ccc(OCC(F)(F)F)cc1 27183426 QLPJYCHOTMZJIE-UHFFFAOYSA-N 396.390 4.177 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)c2cccc(I)c2)cc1 70134363 QOKGPZBZWOAZNO-GFCCVEGCSA-N 379.241 4.345 0 40 GIAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H](c1cccs1)N1CCOCC1 23180960 JYYTXZFHEFCUAB-OXJNMPFZSA-N 386.561 4.237 0 40 GIAB COc1ccc(CNC(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)cc1 219339346 BUJNMQYWNNPOJU-IBGZPJMESA-N 392.471 4.363 0 40 GIAB CCc1ccc(CNC(=O)c2nnn(-c3ccc(C)cc3)c2-c2cccnc2)cc1 38487467 NOSHBCHXGOVTMR-UHFFFAOYSA-N 397.482 4.130 0 40 GIAB O=C(CSc1ccccc1)Nc1ccc(O)c(-c2nc3ncccc3o2)c1 15109323 DUYIWIHKAHZUAH-UHFFFAOYSA-N 377.425 4.326 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1 40117392 SMKJQBLSBAGZSD-HXUWFJFHSA-N 389.492 4.032 0 40 GIAB Fc1cccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)c1 11279398 TYXHNGUAPXDSBE-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2cccs2)on1 15859703 ZYMPYCXRXNQLHO-GOSISDBHSA-N 381.501 4.360 0 40 GIAB O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccc(C(F)(F)F)c1 1033511 YLRNGDXABXPNRR-UHFFFAOYSA-N 384.423 4.497 0 40 GIAB O=C(Nc1cccc(-c2nc3cnccc3o2)c1)c1ccc(Br)o1 20726813 MXJYVPJALSEQAH-UHFFFAOYSA-N 384.189 4.498 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC(N4CC=CC4)CC3)cn2)cc1C 101658400 LDJTYARNHNEERY-UHFFFAOYSA-N 392.503 4.359 0 40 GIAB Cc1cccc2nc(-c3cccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)c3)cn12 4745010 SQOGXOOWDRSJJV-QZTJIDSGSA-N 377.444 4.139 0 40 GIAB Cc1cc2cc(CN(Cc3ccccc3)C(=O)C3CCC3)c3nnnn3c2cc1C 4879942 AIVQJJFTBMAUIO-UHFFFAOYSA-N 399.498 4.223 0 40 GIAB Cc1cc(NC(=O)COc2cccc3c2CCC[C@@H]3O)ccc1Br 32691451 OLWKKRLTGKREGC-KRWDZBQOSA-N 390.277 4.145 0 40 GIAB CC(C)OC(=O)c1ccc2nc(NC(=O)COc3ccccc3F)sc2c1 8903759 RQVQLVGTLAWXCN-UHFFFAOYSA-N 388.420 4.018 0 40 GIAB Cc1ccc(-c2nn(CN3CCC(CN4CCCCCC4)CC3)c(=S)[nH]2)cc1 32926904 DLKJXTFVNADBLZ-UHFFFAOYSA-N 399.608 4.462 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 102660191 PDHWRSYNYBHHKB-QVKFZJNVSA-N 390.418 4.491 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)n1 9857543 HBVXVLSQNUDVAT-LBPRGKRZSA-N 397.500 4.107 0 40 GIAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 101198461 IJTCPPUISHYVGE-NPMXOYFQSA-N 397.519 4.102 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc2sccc2c(=O)n1C 22121215 LMFBFZCSINIXLB-LLVKDONJSA-N 383.498 4.148 0 40 GIAB CN1CCC(Oc2ccc(CNC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 104566216 GQJROMLNPRPFQP-UHFFFAOYSA-N 393.314 4.396 0 40 GIAB CC(C)(C)O[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 55161749 KTJFVDVILDHBPE-FQEVSTJZSA-N 397.471 4.184 0 40 GIAB CC(C)CN1CCN(CCCOC(=O)Nc2cccc3ccccc23)C[C@H]1C 22584725 OQIXGFCGZSJOEY-LJQANCHMSA-N 383.536 4.441 0 40 GIAB COc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1ccc(C)cc1 866279 NLWSYMVCESJIPP-UHFFFAOYSA-N 399.512 4.393 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)c(OC)c1 12297116 MJVVIHZMCLLALF-QGZVFWFLSA-N 380.396 4.134 0 40 GIAB biogenic Cc1ccc(C)c(NC(=S)N2CCC(C(=O)Nc3cccc(C)n3)CC2)c1 54941898 BWNUYRWWKXIUIT-UHFFFAOYSA-N 382.533 4.054 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101063124 AWFRYIXNFIETFH-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(C(C)C)cc1 1407651 YIIJOXNYCFTLNE-FQEVSTJZSA-N 380.513 4.303 0 40 GIAB O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O 1401806 RFLPBFKJWNHANS-UHFFFAOYSA-N 385.139 4.082 0 40 GIAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(O)=C32)cc1 102837593 YBJRVOWOMVEQGX-SGTLLEGYSA-N 378.388 4.300 0 40 GIAB FC(F)n1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nc2ccccc21 12547160 XFCGKXJNTPDKHQ-UHFFFAOYSA-N 386.309 4.039 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccsc1 25329769 COZLTUMMJWQJIH-HXUWFJFHSA-N 378.497 4.012 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccccc3OC)C2=O)cc1 35109327 KDXRDTJOCVYZEK-PDGQHHTCSA-N 384.457 4.200 0 40 GIAB O=C(Nc1cccc(CNCCn2ccnc2)c1)c1ccc(Cl)cc1Cl 26309169 BIVVHCPGRRJHDY-UHFFFAOYSA-N 389.286 4.232 0 40 GIAB O=C(Nc1cc(Cl)c(OC(F)F)c(Cl)c1)NC1CCN(C2CC2)CC1 47756976 MGXVCVKMPTVADE-UHFFFAOYSA-N 394.249 4.343 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1cccc(F)c1 44890232 HGFSHJKSSGOUDL-KRWDZBQOSA-N 394.406 4.007 0 40 GIAB COC(=O)c1c(NC(=O)[C@H]2CCCO2)sc(C)c1-c1cccc(Cl)c1 28284578 XDRUYFFGTBCMNS-CYBMUJFWSA-N 379.865 4.281 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](NC[C@@H](O)c1ccccc1)c1ccccc1 36379474 SPRHKIJSYCZQDV-GGAORHGYSA-N 390.483 4.007 0 40 GIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cccc(F)c3)cc2oc1=O 2369652 ODRBHYVUTLIYCD-UHFFFAOYSA-N 390.794 4.188 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1 3392912 QUIZIWRPMYJCNV-UHFFFAOYSA-N 391.876 4.207 0 40 GIAB Cc1nc2ccccc2nc1COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 48344047 SDXKWWDXEUKEJH-UHFFFAOYSA-N 397.649 4.233 0 40 GIAB COc1ccc(CN(C)C(=O)C(c2ccccc2)c2ccccc2)c(OC)c1 3476809 WISWJKZUGKBYQQ-UHFFFAOYSA-N 375.468 4.494 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N(C)Cc2ccc3cc(OC)ccc3c2)cc1 12921303 JOXKEYMFUDVADS-INIZCTEOSA-N 378.472 4.316 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1sccc1S(=O)(=O)N1CCCCC1 12911674 DBHIXXNZZIRYKY-UHFFFAOYSA-N 398.937 4.137 0 40 GIAB CCCCc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 12996380 IZXDXOAPKSGOAZ-UHFFFAOYSA-N 395.528 4.387 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1 12942390 FEBYOHPZOQTMFM-UHFFFAOYSA-N 380.448 4.159 0 40 GIAB C[C@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@@H](C)O1 13527424 GEDIGRSEOACYJL-GASCZTMLSA-N 386.546 4.198 0 40 GIAB O=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(F)cc3)[C@@H]12 13647860 KLWJRRIGFKCMML-SOUVJXGZSA-N 385.441 4.090 0 40 GIAB O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(NC(=O)c2ccco2)cc1 6242911 YPWXPQLQQGAPTG-UHFFFAOYSA-N 384.775 4.136 0 40 GIAB COCCn1c(Cc2ccccc2)nnc1SCc1cc(-c2ccco2)on1 8201422 SJTFALSAKFYNEO-UHFFFAOYSA-N 396.472 4.056 0 40 GIAB O=C(NCc1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 14095431 TWRRWCRJUJGXQJ-UHFFFAOYSA-N 379.769 4.475 0 40 GIAB COc1ccc(CC(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 5473700 HISJMDOXPOMLGG-JOCHJYFZSA-N 393.414 4.300 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 5439308 SZWMEPWPHRGFCC-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1nnc(C2CC2)s1 6510124 VLQYOQVMRNAENZ-MDZDMXLPSA-N 383.452 4.009 0 40 GIAB CCOC(=O)Cn1nc(-c2ccc(OC)cc2)c(CC)c1-c1ccc(OC)cc1 17080605 CPWHCIJKHFEPNM-UHFFFAOYSA-N 394.471 4.360 0 40 GIAB Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cc2sc3ccccc3c2s1 7144285 SJUTVHPCCCIVME-UHFFFAOYSA-N 399.497 4.262 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(F)c2)cc1 7302015 QDUGMJVWLFRSSI-MRXNPFEDSA-N 395.434 4.034 0 40 GIAB COCCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 18261484 RGBSDBHSGQFKSF-UHFFFAOYSA-N 392.933 4.328 0 40 GIAB Cc1cn2c(CN(C)C(=O)c3cnc(OC(C)C)c(Cl)c3)c(C)nc2s1 97022313 NZHGXYUDSJOHIY-UHFFFAOYSA-N 392.912 4.120 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2cc(-c3ccc(Br)s3)[nH]n2)c1 84213121 RYFLKRNAEDJMDQ-UHFFFAOYSA-N 398.307 4.010 0 40 GIAB O=C(NC(=S)Nc1ccc2nc(O)[nH]c2c1)c1cccc2c(Cl)cccc12 408629090 ZCYLHFQFRSLAOM-UHFFFAOYSA-N 396.859 4.202 0 40 GIAB Cc1nnc2sc(-c3ccc(NC(=O)c4cccc(OC(C)C)c4)cc3)nn12 20609822 ZFVRUTBHJURENI-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1 408527443 NVDPRMQTRRFVAR-UHFFFAOYSA-N 388.880 4.255 0 40 GIAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(C)C 409090222 LIDJEJCXAFNCMB-PDGQHHTCSA-N 386.492 4.346 0 40 GIAB CCOc1ccc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)sc2c1 38550695 SYLGDSCAZKRMDC-UHFFFAOYSA-N 382.489 4.049 0 40 GIAB COc1ccc(-c2cc(COC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)no2)cc1 36662591 XVMVZGLKPUBCHB-UHFFFAOYSA-N 393.374 4.236 0 40 GIAB C[C@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3cccs3)n2)C1 33325256 HABRVMBYMSXTAC-AWEZNQCLSA-N 383.473 4.102 0 40 GIAB COc1ccc2c(ccn2CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1 72324817 FWLFENCIASAOAX-UHFFFAOYSA-N 393.874 4.370 0 40 GIAB biogenic O=C(COc1ccccc1)N1CCC[C@@H](c2ccc(Nc3ccccn3)cn2)C1 72353291 ZQYOSMPQGBQWDU-GOSISDBHSA-N 388.471 4.005 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)cc1C 33632299 JNDIGMISOQSYAP-UHFFFAOYSA-N 381.423 4.332 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38833945 ODVDQLHYCXQKJQ-OAHLLOKOSA-N 391.284 4.439 0 40 GIAB COC(=O)c1cc(Cl)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OC 32905726 CDAPJLOTXBACSN-SNVBAGLBSA-N 398.242 4.195 0 40 GIAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C 224563188 JRTNXSTVAQSRED-NHCUHLMSSA-N 392.528 4.223 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(C)C 225170211 IYIORZHYDMCHPY-UHFFFAOYSA-N 391.533 4.101 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223041052 XLPIILATABQOAD-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225574178 WNKQNRTVUANXOO-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223200801 YCFWQXLYGVIGTP-JOCHJYFZSA-N 398.522 4.194 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)[C@H](c3ccccc3)N(C)C)cn2)c1 48311866 AEERAFHPGKVKQN-QHCPKHFHSA-N 389.499 4.410 0 40 GIAB O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(F)c(Cl)c1 45704346 RHSJJFJAMNOTSK-UHFFFAOYSA-N 391.899 4.088 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)n1-c1cccnc1 222912872 KMQVSCNPIVYPPW-LEWJYISDSA-N 391.544 4.204 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1Cl 225382047 JJWVNCSYKDCWHF-UHFFFAOYSA-N 387.863 4.204 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCSC2CCCCC2)cc1 225358575 VPAWBVYLACHWOQ-UHFFFAOYSA-N 377.579 4.166 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 225074075 QUIKDMRIACXVJL-UHFFFAOYSA-N 397.283 4.407 0 40 GIAB O=C(NC[C@H](O)c1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1 77200843 PHGAIEQFSWJQDE-SFHVURJKSA-N 375.346 4.202 0 40 GIAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C(C)(C)C)CC2)n1 257277960 OADSIVLWQIEPNE-SAABIXHNSA-N 395.551 4.041 0 40 GIAB COc1cc2c(cc1OC)CCN(C(=O)c1cscc1C(F)(F)F)CC2 621720783 OFTHQUQQVVZMIN-UHFFFAOYSA-N 385.407 4.025 0 40 GIAB COc1ccc(N(C(C)=O)c2nc(CN3CCc4ccccc4C3)cs2)cc1 637810914 LRQSULOIHLVMBA-UHFFFAOYSA-N 393.512 4.395 0 40 GIAB O=C(NC[C@H](CO)Cc1ccc(C(F)(F)F)cc1)c1cc2occc2s1 676198491 DHWFGXBJZCFICE-GFCCVEGCSA-N 383.391 4.094 0 40 GIAB COC1(CNC(=O)c2ccccc2Br)C2CC3CC(C2)CC1C3 96123866 AAIYANZTKBFFLA-UHFFFAOYSA-N 378.310 4.020 0 40 GIAB Cc1ccc(C2=NN[C@](C)([C@@]3(C)NN=C(c4ccc(C)cc4)S3)S2)cc1 5745664 PRRHQQFNORLYJL-PMACEKPBSA-N 382.558 4.432 0 40 GIAB CCc1nc(NC(=O)CCn2c(-c3ccccn3)nc3ccccc32)sc1C 12147285 RCPQZWPDDNPWEM-UHFFFAOYSA-N 391.500 4.454 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)c1c(-c2ccncc2)noc1C)c1ccncc1 12148496 XZNINIRKYMEGQV-NRFANRHFSA-N 384.439 4.268 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1 12572312 AHYQWPGXSMVJHJ-FNORWQNLSA-N 398.640 4.199 0 40 GIAB CC[C@]1(c2ccccc2)NC(=O)N(Cc2ncc(-c3ccc(Cl)cc3)o2)C1=O 12978661 UCSULLMTMRVLSP-OAQYLSRUSA-N 395.846 4.352 0 40 GIAB Cc1cccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@@H](c2ccco2)C4)c1 13634304 AMEKNEKFGJPFNX-HNNXBMFYSA-N 390.468 4.231 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 15002598 UCZMJGSKGLKUSI-CYBMUJFWSA-N 384.357 4.249 0 40 GIAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)CC2CCCC2)on1 19121780 OILGUDPXNYTWCI-GOSISDBHSA-N 397.523 4.140 0 40 GIAB Cc1cnccc1CN1CCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 19239519 CUPZPZRGENLJQK-XOKHGSTOSA-N 379.430 4.231 0 40 GIAB O=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)[C@H]1CC=CCC1 19340451 XBITYJQYZBOMMQ-SFHVURJKSA-N 390.462 4.224 0 40 GIAB CCC(CC)C(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(N)=O)C1 19500136 BEXQFVVWJTWTKB-QHCPKHFHSA-N 398.572 4.488 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1sccc1C 6325007 KLRSYXKNPRZKTR-VXLYETTFSA-N 390.306 4.364 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)/C(=C/c1ccc(F)cc1)c1cccs1 5504939 GUQPMXKOQYNTQM-XNTDXEJSSA-N 379.416 4.236 0 40 GIAB Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(Br)cc3)n2)cc1 2762349 ZNFYAUWCGJSPSW-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB O=C(CCc1ccsc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 8327533 FTGLJGHWFZPRMF-UHFFFAOYSA-N 383.542 4.334 0 40 GIAB COC1CCN(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 245053555 OZWHDWKUQKMRIT-UHFFFAOYSA-N 392.543 4.397 0 40 GIAB C[C@]1(C(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)CC=CCC1 1565554812 GCMGQMGLGSRVPZ-URXFXBBRSA-N 394.559 4.253 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)c1C 4138360 ZRAYVPXRQWPHAF-UHFFFAOYSA-N 391.500 4.311 0 40 GIAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)NCc1cccnc1 8854340 BAOOPBMUCJKRAV-UHFFFAOYSA-N 389.933 4.343 0 40 GIAB COc1ccc2cc(C(=O)NCC3(Sc4ccccc4)CCOCC3)[nH]c2c1 211071566 KFFBCSNQHYAIKP-UHFFFAOYSA-N 396.512 4.248 0 40 GIAB O[C@@H](COCC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1 35590814 GQPBGIFQSTUTAH-RUZDIDTESA-N 387.523 4.254 0 40 GIAB Cc1ccc(-c2cc(C[C@@]3(C(=O)O)CCCN(C(=O)C4CCCC4)C3)on2)cc1 12366485 ABLIGHDBGXGTLU-QHCPKHFHSA-N 396.487 4.076 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@](Cc2cccc(Br)c2)(C(=O)O)C1 35571485 DCOCDUNOCFXVTO-GOSISDBHSA-N 398.297 4.094 0 40 GIAB COC(=O)c1ccc(CSc2nnc(C)c3cnn(-c4ccc(C)cc4)c23)o1 38488206 YUJDJTWKKVSQER-UHFFFAOYSA-N 394.456 4.104 0 40 GIAB Cc1nc(-c2ccccc2)sc1CNC(=O)c1ccc(Br)o1 66554041 AMCSEQJSKOSWOS-UHFFFAOYSA-N 377.263 4.404 0 40 GIAB COc1ccc(N2C[C@H](c3nc(-c4cccc(C)c4)no3)CC2=O)cc1Cl 9320902 MITLIZYDACDSGT-CQSZACIVSA-N 383.835 4.228 0 40 GIAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 841958 DBOXGEFHJSNPDL-QGZVFWFLSA-N 383.249 4.023 0 40 GIAB COc1ccc(-c2csc(N(C)C(=O)COc3c(C)cccc3C)n2)cc1 929075 SDIJDEKRARBOLX-UHFFFAOYSA-N 382.485 4.477 0 40 GIAB Cc1ccccc1Nc1oc2c(c1-c1ccccc1Cl)c(=O)n(C)c(=O)n2C 11615611 UOFBMTSDXASCBP-UHFFFAOYSA-N 395.846 4.203 0 40 GIAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCCC1 2970326 BUAWKUBSDHLCTN-UHFFFAOYSA-N 387.549 4.458 0 40 GIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccccc2)CC1 6569674 SRVWWDWCLXSYER-DHZHZOJOSA-N 397.906 4.051 0 40 GIAB COCc1ccccc1CNC(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C 29734895 YNMUIWXTGQVTQB-OAHLLOKOSA-N 396.466 4.027 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(Sc2ccc(C=O)cc2[N+](=O)[O-])o1 7610269 MKUBFHZIAXDFMP-UHFFFAOYSA-N 391.792 4.271 0 40 GIAB COc1ccc(N(CC(=O)c2ccc(C)cc2)C2=NCCCS2)cc1OC 8411369 MPLRLHYTYMELNL-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 8921913 VQWJKIHTOYXPHC-FQEVSTJZSA-N 398.871 4.205 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1C 107739194 BKPGJEJHKFDHHR-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(F)cccc3Cl)C2=O)o1 107622505 MIAJUUOCDMQVPO-VGOFMYFVSA-N 395.795 4.095 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nc2ccccc2s1 7767887 YFIPXVJYPNSFLK-KRWDZBQOSA-N 381.501 4.388 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1 58175156 UVYSFXAOOHDYSX-NRFANRHFSA-N 399.538 4.500 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1 2760180 WZIPCOVTGLQXII-UHFFFAOYSA-N 397.434 4.262 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc(COc3ccccc3Br)o2)C1 27971696 XUMUWKOULOAWIY-CYBMUJFWSA-N 378.266 4.493 0 40 GIAB Oc1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2cc(Cl)ccc12 21867700 CBDLCVLQMHYTEL-KRWDZBQOSA-N 397.862 4.097 0 40 GIAB COc1cccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 100423483 QVUPVVNKXXIZMP-WOJBJXKFSA-N 399.535 4.316 0 40 GIAB Nc1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1 813303 CTWHZAKHFYBEQH-UHFFFAOYSA-N 388.452 4.383 0 40 GIAB COc1ccc(CC(=O)O[C@H](C)C(=O)c2ccc(C)cc2)cc1Br 1017807 OLFWMMYXKIZREM-CYBMUJFWSA-N 391.261 4.123 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1cccc(F)c1 12558885 JUCZBYZRFYQKBH-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB Cc1c(-c2ccccc2)sc2ncnc(NCC(C)(C)N3CCOCC3)c12 23995895 BVLRLZPRVSXQIZ-UHFFFAOYSA-N 382.533 4.189 0 40 GIAB COc1ccc(CCC2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)cc1 12556788 PUMDVVVGLKKMCO-UHFFFAOYSA-N 391.515 4.376 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(N2CCOC2=O)c1 24985405 CDIHPGRXRHNZQB-UHFFFAOYSA-N 393.468 4.251 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)OCc1csc(-c2ccccc2)n1 25113416 NSPLUJXUDSLRGZ-UHFFFAOYSA-N 392.480 4.223 0 40 GIAB COc1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(OC)c3)c2C)c1 1513437 FEDURKRDLSKBNP-UHFFFAOYSA-N 392.407 4.451 0 40 GIAB Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 26407153 IBMQOTZHECSSBR-QGZVFWFLSA-N 398.528 4.025 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@H](O)c1ccccc1)CC2 35310587 VVHYMQWHTKCPDC-WIOPSUGQSA-N 389.495 4.385 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(F)c(F)c1 3216363 DSVXZQZSVKOCKK-UHFFFAOYSA-N 381.378 4.351 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 26928003 STBGZTGHPKYCMY-MRXNPFEDSA-N 396.446 4.074 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2Cl)cc1 3294422 MESVBDQVQKLGOG-UHFFFAOYSA-N 391.876 4.207 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Nc1ccc(-c2nccs2)cc1)N(C)C 58174742 GKVCUSIUGQRJIY-SFHVURJKSA-N 396.516 4.243 0 40 GIAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)on1 10271119 HWRXHCWYTZUFKV-UHFFFAOYSA-N 393.472 4.040 0 40 GIAB COc1ccc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2c1 2290052 JCQHEKHQWPBAKQ-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 3324996 PYRJYSJIONIPTR-LLVKDONJSA-N 381.259 4.208 0 40 GIAB COCc1nnc(NC(=O)CCn2c(-c3ccccc3)cc3ccccc32)s1 36360786 UWCYGQSYWIWJMO-UHFFFAOYSA-N 392.484 4.335 0 40 GIAB C[C@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2320758 WLEXYIQYYIXZDB-KRWDZBQOSA-N 378.472 4.111 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 10901285 HMJVQXDXOYIGAN-UHFFFAOYSA-N 380.488 4.028 0 40 GIAB C[C@@H](OCCCNC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccccc1 12748631 FUKNLLSODGGQLJ-GOSISDBHSA-N 389.499 4.259 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48286173 AQUGORADJOOFHG-HKUYNNGSSA-N 389.565 4.023 0 40 GIAB COc1ccccc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccccc1 28527811 MZKZYOUGZVIGDL-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@@H](NC(C)=O)C(C)C)n2)c2ccccc12 8229588 ADQDVJIISWTXQG-IBGZPJMESA-N 397.500 4.071 0 40 GIAB COCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 12922780 ZUMRWHXSYPEJCM-UHFFFAOYSA-N 381.284 4.431 0 40 GIAB Cc1ccc(-c2ccc(OCC(=O)NCCc3nc4ccccc4[nH]3)cc2)cc1 3946895 NUQYFXGLQGJEMY-UHFFFAOYSA-N 385.467 4.276 0 40 GIAB Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1-c1ccccc1 13548796 HHOKSZKTKHIOMZ-UHFFFAOYSA-N 392.436 4.242 0 40 GIAB biogenic COc1ccc(S(=O)(=O)N(Cc2ccccc2C)c2ccccc2OC)cc1 408628097 TYSJGEAWVBPSOB-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB Cc1cccc(-c2noc(Cc3nnc(-c4cccc(Br)c4)o3)n2)c1 65185440 DBXOFDUKRCWELB-UHFFFAOYSA-N 397.232 4.448 0 40 GIAB C[C@H](OC(=O)CCC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 6354779 DSWKUJCDQYMBJK-LBPRGKRZSA-N 377.799 4.012 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1ccc(I)cc1 6388120 IFLNWQPSPGOPCB-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB O=C(COc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1 17987267 RTNACXVGDKMSDD-KDURUIRLSA-N 397.858 4.281 0 40 GIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccccc1Cl)CCS3 5451210 IXYXIUWNFBNYPD-UHFFFAOYSA-N 397.887 4.167 0 40 GIAB COc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC 5616637 GVBDAHHGZMIXJT-GFCCVEGCSA-N 394.265 4.181 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nncn1C1CC1)c1ccccc1 8735490 RDGOUEOWAZQFIZ-IBGZPJMESA-N 394.500 4.402 0 40 GIAB CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cccc(F)c2F)CC(=O)N1 6820082 FVEHIGPVIVYWSP-MRXNPFEDSA-N 377.431 4.498 0 40 GIAB Cc1cc(C)cc(OCC(=O)O[C@H](C)C(=O)Nc2cccc3ccccc23)c1 15220242 LJGSRDLDVCJUBR-QGZVFWFLSA-N 377.440 4.406 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc21 7343489 MFEXMBDVDCHANI-UHFFFAOYSA-N 376.279 4.067 0 40 GIAB COc1cc(C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)cc(OC)c1OC 96232680 NHZQNJOZKHPRKI-KRWDZBQOSA-N 380.444 4.001 0 40 GIAB COc1cc2c(cc1OC)Cn1c(c(OCc3ccccc3)n(C)c1=S)C2 9482381 GTBMOXRUNDQXND-UHFFFAOYSA-N 382.485 4.105 0 40 GIAB Cc1ccc(CC(=O)N2N=C(C(C)(C)C)C[C@@]2(O)C(F)(F)F)c(Cl)c1 408564292 XZMMQLVGLGRTMV-MRXNPFEDSA-N 376.806 4.076 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)N1CCC(Cc2ccccc2)CC1 9579305 BTLVZJNEVQHDKJ-OAQYLSRUSA-N 381.520 4.081 0 40 GIAB CCOc1ccc(-c2nc(C(=O)NCC[C@H](O)c3ccccc3)cs2)cc1 72303062 SPGVYHGOLOXHDQ-IBGZPJMESA-N 382.485 4.062 0 40 GIAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2cc(F)cc(F)c2)cc1 72328991 PXTLMFGOAJOYSH-UHFFFAOYSA-N 385.414 4.464 0 40 GIAB CC(C)C[C@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1Cl 84456907 VZHLPQWLNRSDLB-HXUWFJFHSA-N 397.947 4.198 0 40 GIAB CO[C@@H](c1ccccc1Cl)[C@@H](C)NC(=O)CCc1cnn(-c2ccccc2)c1 95465847 DXXHRBHOCQQKNC-OPAMFIHVSA-N 397.906 4.351 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1ccccc1Cl 98211304 FYTXBKDIOQZPQH-UHFFFAOYSA-N 378.819 4.497 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)cc1 409342091 BVCDXZRRTPWPPC-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB O=C(Nc1cccnc1)C1CCN(c2ccc(-c3ccc(Cl)cc3)nn2)CC1 23143203 MSEQXSLRECDCRZ-UHFFFAOYSA-N 393.878 4.047 0 40 GIAB CCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C 408586336 NNZRMXQSEZWDCY-UHFFFAOYSA-N 381.497 4.462 0 40 GIAB COc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1C 409111134 BUIGOJOLFMMZPO-LJQANCHMSA-N 393.439 4.069 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2OC)cc1 6845402 DQOKXAPRQQEBJF-BKULYWANSA-N 395.499 4.212 0 40 GIAB biogenic CCCN1CCCC[C@H]1Cc1c(C(=O)N2CCOCC2)sc2ccccc12 72370386 ZIGRCXZZBWYNDO-KRWDZBQOSA-N 386.561 4.181 0 40 GIAB Cc1cc2nc(COc3ccc(NC(=O)CCC4CCCC4)cc3)cc(=O)n2o1 35378599 NZPXMUFECROXGF-UHFFFAOYSA-N 395.459 4.084 0 40 GIAB O=C(c1sc2ccccc2c1[C@@H]1CCN(c2ccccc2)C1)N1CCOCC1 72355980 LIVXNWGRUIEFOW-QGZVFWFLSA-N 392.524 4.368 0 40 GIAB O=C(CN1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1)N1CCCCC1 72348707 RVDNZGSOVOPFIF-UHFFFAOYSA-N 395.522 4.003 0 40 GIAB CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1 217515834 ZDNZAAWZOWPQLG-HNNXBMFYSA-N 390.505 4.026 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 219297162 PBGXYRLMODNIRL-AWEZNQCLSA-N 399.878 4.378 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)N[C@@H]1CCN(Cc2ccsc2)C1 675008262 MLTBPJRETJNIHE-CQSZACIVSA-N 383.344 4.378 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1F 70931885 VXWKDVWAPFXNEM-UHFFFAOYSA-N 384.480 4.474 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 44851417 SHXPYMQLIOVQAV-NRFANRHFSA-N 398.522 4.185 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224208259 DGNIZEJSZIKZMJ-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB COC(=O)c1cn(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 222607430 PFAIMRQSEKZQPG-UHFFFAOYSA-N 398.267 4.113 0 40 GIAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@@H](C)C(=O)NC(C)C 225478214 RBLBINVOTBJENY-IBGZPJMESA-N 398.572 4.419 0 40 GIAB O=C(COc1cccc2c1CCCC2)Nc1ccc(C(=O)N2CCCCC2)cc1 225769037 XHMLQTDCBYSXIT-UHFFFAOYSA-N 392.499 4.209 0 40 GIAB Cc1cc(OCC(=O)NCc2ccccc2CN2CCCCC2)ccc1Cl 224831251 LLQKXFLNLBZVKD-UHFFFAOYSA-N 386.923 4.330 0 40 GIAB Cc1ccn(-c2ccc(C(=O)Nc3c4c(nn3-c3ccccc3)CCC4)cc2)n1 40132187 PDIBGAOXBJMWST-UHFFFAOYSA-N 383.455 4.107 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225705633 KJFHBKSYSFHONI-UHFFFAOYSA-N 396.921 4.407 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 222397215 ZSECIUFWMDVDAQ-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 222396971 JWLJIOPKRYLDMT-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 222568324 BRPIHHOYRJMWBM-REWPJTCUSA-N 394.559 4.384 0 40 GIAB CCOc1cccc(CNC(=S)Nc2ccc(Br)cc2F)c1 225439683 JLKJETDCAXKMQG-UHFFFAOYSA-N 383.286 4.474 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 223083996 POVLHBAWNRSZFJ-INIZCTEOSA-N 394.515 4.500 0 40 GIAB CC(C)n1nccc1[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1CCCN(C)c2ccccc21 577065400 HUNOESBHIGAXRT-WOIUINJBSA-N 396.535 4.019 0 40 GIAB CNc1nccnc1[C@H]1CCCN1Cc1ccc(-c2ccccc2C(=O)O)cc1 257303073 SFRBUVCQIDSREQ-HXUWFJFHSA-N 388.471 4.221 0 40 GIAB CC(C)C[C@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1 257334666 YGWYKTAFQVERFJ-RBBKRZOGSA-N 387.907 4.411 0 40 GIAB Cn1cc(NC(=O)NCCc2ccnc3ccccc23)c(C2CCCCC2)n1 667163571 ZVFFWFPQVQQTHQ-UHFFFAOYSA-N 377.492 4.380 0 40 GIAB COCCc1ccc(Oc2ccc(NC(=O)N3CC4(CCCO4)C3)cc2)cc1 626373225 MIUCPNKNGKNPJO-UHFFFAOYSA-N 382.460 4.065 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 96119051 KLHTVTDJDJAWNJ-LLVKDONJSA-N 375.400 4.096 0 40 GIAB C[C@H](CN1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1)c1ccccc1 72341395 YOYHAPGVXPXPND-LAVFITLUSA-N 393.457 4.081 0 40 GIAB O=C(NCc1cnn(-c2ccc(F)cc2F)c1)c1ccc(-c2ccc(F)cc2)o1 84419483 DQAVQIURQYAEFK-UHFFFAOYSA-N 397.356 4.480 0 40 GIAB Cc1nc2ccc(S(=O)(=O)N[C@H]3C[C@H](c4ccc(Cl)cc4)C3)cc2s1 1189629277 DGYZLOMDMNAIPW-CTYIDZIISA-N 392.933 4.483 0 40 GIAB COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)N2CCC(C)CC2)cc1 825056 PFOTWZGYMLRTGL-CJLVFECKSA-N 392.499 4.033 0 40 GIAB COC(=O)c1ccc(OCCOc2ccc(C(=O)OC)cc2Cl)c(Cl)c1 5997516 MMRCXPIWRDKMHH-UHFFFAOYSA-N 399.226 4.024 0 40 GIAB Cc1cc2occ(CC(=O)N3CCC(O)(c4ccccc4C)CC3)c2cc1C 12325370 XWSYBDBTLMQFCO-UHFFFAOYSA-N 377.484 4.411 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3Cc2cc(OC)c(OC)cc2C)cc1 12345408 NLTCMKPUGAGDDB-VXMMSVGHSA-N 397.515 4.035 0 40 GIAB COc1ccc(CN2CCC(O)(c3ccc(C)cc3)CC2)cc1CN1CCCC1 19208589 PUVZTMZBASNVMY-UHFFFAOYSA-N 394.559 4.083 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN2Cc2cn(C)nc2C)n1 19690874 IFLITPOTSFYUEE-HSZRJFAPSA-N 378.495 4.499 0 40 GIAB COc1cccc(OCCCn2cncc2-c2c(C)nc3c(C)cccn23)c1 19719677 VXNSEBSKCWHJAE-UHFFFAOYSA-N 376.460 4.292 0 40 GIAB CC(C)CCN1CCOCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1 643574177 HOXDXHRNLNXADI-UHFFFAOYSA-N 397.515 4.233 0 40 GIAB CCC(CC)Nc1ccc2c(c1)CNCCCCCCCN2C(=O)COC 643575238 MMDYKCFVLYLMHY-UHFFFAOYSA-N 375.557 4.320 0 40 GIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OC[C@@H]4CCCO4)cc3)ccc12 21729556 MCNNYJZWMJBSMM-IBGZPJMESA-N 394.423 4.016 0 40 GIAB COCCCNC(=O)CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1 4927842 CHDFVEUVPFMVLV-UHFFFAOYSA-N 399.491 4.128 0 40 GIAB CC(C)C(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 5099671 CEYRHNIWPUYBON-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1ccc(F)c(F)c1)c1ccccc1 9131312 PPYDBTREPFQDBK-ZDUSSCGKSA-N 399.422 4.342 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(C)c(F)c3)n2)cc1 12441127 BDSPCTRHSMIIGY-UHFFFAOYSA-N 379.435 4.085 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c1 16843777 YZIKPVIRNCDFLT-UHFFFAOYSA-N 395.459 4.314 0 40 GIAB COc1ccc(CNC(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)cc1 1775967106 FTFVUXMAAWZGFA-MRXNPFEDSA-N 388.514 4.018 0 40 GIAB CC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cc1 36658826 IIKISMCVAOCOGN-UHFFFAOYSA-N 397.456 4.142 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1 38551221 XJDZRMAKTLYVMV-UHFFFAOYSA-N 392.337 4.332 0 40 GIAB Cc1ccc(Cn2cc(C(=O)Nc3ccc(Br)cc3)ccc2=O)cc1 15883127 GWUSAVFQOJGRIC-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB N[C@@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 19332580 CUEYYAQRSAXCEX-CQSZACIVSA-N 385.393 4.117 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)N[C@H](C)c1ccc(F)c(F)c1 40069044 BYSUTXNGJCUHIW-OAHLLOKOSA-N 375.463 4.367 0 40 GIAB CNC(=O)C1(NC(=O)CSC(c2ccccc2)c2ccccc2)CCCCC1 40146295 DTXLRPQVZCSIDY-UHFFFAOYSA-N 396.556 4.074 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1 869910 YTCXCHDEMBMZGW-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3cccc(O)c3)n12 903018 SSKPOLFPKPQWEN-UHFFFAOYSA-N 392.484 4.244 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 1093815 YVVJGXSIZUDFMH-WFASDCNBSA-N 395.912 4.089 0 40 GIAB CCCCSc1nnc(CSc2ncccn2)n1-c1ccc(OC)cc1 2706093 ZXSURRFYEOGUTJ-UHFFFAOYSA-N 387.534 4.250 0 40 GIAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(Cl)cc2)cc1 3258114 UDVQENLXORFJHN-SJLPKXTDSA-N 384.892 4.190 0 40 GIAB Cc1sc2nc(C3CC3)nc(NCCNC(=O)c3cccc(F)c3)c2c1C 4882436 XKOKUMNVHAFXJT-UHFFFAOYSA-N 384.480 4.167 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3c(C)noc3C)n2)cc1 5194869 MMEGRXYKINDGGA-CYBMUJFWSA-N 399.472 4.161 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2c(-c4cccs4)nnc32)cc1Cl 5243882 VCKNEJUSRSIJAK-UHFFFAOYSA-N 387.255 4.499 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1OC 5372406 BTZGOYRHVHBGQE-UHFFFAOYSA-N 393.321 4.025 0 40 GIAB c1ccc2c(c1)n(CCN1CCCCC1)c1nc(-c3ccc4c(c3)OCO4)cn21 5706326 FAFMGQNWIUJQKL-UHFFFAOYSA-N 388.471 4.171 0 40 GIAB COc1ccc(CCNCc2ccc(OCc3c(C)noc3C)c(OC)c2)cc1 6600867 JCVSJPNDESKQMS-UHFFFAOYSA-N 396.487 4.220 0 40 GIAB O=C(Nc1c(C(=O)c2ccc3c(c2)OCO3)oc2ccccc12)c1ccco1 6752149 VQBWFWWKTWBWJL-UHFFFAOYSA-N 375.336 4.238 0 40 GIAB biogenic CCN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C1=O 6951746 DRYCQYMLBGJUTE-LFYBBSHMSA-N 396.186 4.074 0 40 GIAB Cc1ccc(Br)cc1S(=O)(=O)Nc1cccc(Cl)c1F 7421373 QFJCUCQXKFQONW-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB Cc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(C)c3)c2=O)c(C)c1 7615794 ALGRYUMOOWLHRE-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccc4ccccc4c3)n2)c1 7759259 VOUYSLCFEGNVTN-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(Cl)ccc1F 7927459 CTOKHYCHUHGFFS-AWEZNQCLSA-N 382.888 4.160 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 7928378 MPIHPPPFUSMKDF-TZMCWYRMSA-N 377.271 4.224 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 8051154 FETWDCVCRYZHOE-MECCDNJOSA-N 398.934 4.355 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)Oc1ccccc1 8090442 GWGIAQDNYVAVSN-OAHLLOKOSA-N 382.489 4.169 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1Cc1ccccc1 8133692 MRTCBCDDVGITKN-UHFFFAOYSA-N 380.517 4.134 0 40 GIAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1 8472030 OOZUOTLOKAHRRC-UHFFFAOYSA-N 377.440 4.262 0 40 GIAB Cc1sc2nc(CN(C(=O)c3cccs3)C3CCCC3)[nH]c(=O)c2c1C 8586327 VIPSCCHIYMLZNW-UHFFFAOYSA-N 387.530 4.248 0 40 GIAB O=C(Nc1nc2ccccc2s1)C1CCN(c2nc3ccccc3o2)CC1 8723843 LYRZQFGLHGXPMZ-UHFFFAOYSA-N 378.457 4.293 0 40 GIAB O=C(C[C@H](C(=O)O)c1ccccc1)Nc1ccc(Br)cc1Cl 8745276 MEVQJPDYDHDIGC-LBPRGKRZSA-N 382.641 4.300 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2 9134506 YMLSROBIVTVCNU-UHFFFAOYSA-N 388.423 4.395 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9512195 NAXGBUJDNYGLAT-QGZVFWFLSA-N 380.469 4.435 0 40 GIAB O=C(Nc1cc(F)ccc1F)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10031917 NLCMYXZAMDZNEK-CYBMUJFWSA-N 378.806 4.109 0 40 GIAB Cc1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 10372453 WSPWAQLRXQWTOX-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc(NC(=O)c2ccc(COC(=O)CCc3ccco3)cc2)cc1 10972021 PHHABTWBGQXIDF-UHFFFAOYSA-N 379.412 4.217 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(Br)o1 11613695 GNRJYVATLLZJGN-UHFFFAOYSA-N 384.132 4.332 0 40 GIAB CC(C)n1c(CN2CCC[C@@H](n3c(=O)oc4ccccc43)C2)nc2ccccc21 12087607 WFHRYROGZPZSAM-QGZVFWFLSA-N 390.487 4.362 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C(C)(C)C)C3)cc2n1 12220412 LEKNZXYZBGRVEN-GFCCVEGCSA-N 382.430 4.234 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCCNC(=O)C1CCCCC1 12222808 XGUKMRFENJTJMK-UHFFFAOYSA-N 376.504 4.493 0 40 GIAB CC[C@@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2ccc(OC)cc2)C1=O 12242001 FSMNRBCVPUKKIS-IBGZPJMESA-N 391.423 4.223 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)Nc1ccc(Br)cc1F 12406883 ONBGDSXSQYWGNT-UHFFFAOYSA-N 380.242 4.396 0 40 GIAB CCn1c(C)c(C(C)=O)c2cc(OC[C@H](O)CN[C@H](C)c3ccccc3)ccc21 12421903 XSSCDLYTAFULIO-OXQOHEQNSA-N 394.515 4.263 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2c(F)cccc2Cl)CC1 12757659 CYEXVRIUWKOKGF-UHFFFAOYSA-N 389.854 4.345 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCN1CCN(c2ccccn2)CC1 12766910 JMSCPVBYVDHVAN-UHFFFAOYSA-N 394.563 4.479 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)n2c(=O)cnc3ccccc32)c1 12979457 ARFOEYFGCFCLEC-HSZRJFAPSA-N 383.451 4.241 0 40 GIAB O=C(NCCCOc1ccccc1)c1csc(COc2ccc(F)cc2)n1 13015373 JXCLIYKLZDDPCT-UHFFFAOYSA-N 386.448 4.060 0 40 GIAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)NCc1ccc(Cl)cc1 13038728 NYMLIKAKOFRCKU-MRXNPFEDSA-N 399.947 4.446 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCc4sccc4[C@H]3c3ccccc3)nc12 13128352 CKCARNDFSPWJSB-JOCHJYFZSA-N 387.508 4.212 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716105 IJHHTVMYOZKBGE-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB Cc1ccc2nc(NC(=O)CCn3cnc4sc(C)c(C)c4c3=O)sc2c1 14196453 VUWBVANHLSGVHX-UHFFFAOYSA-N 398.513 4.022 0 40 GIAB CC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 15509232 KXYUMWHMOSGMSL-UHFFFAOYSA-N 398.484 4.134 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1 15608605 YMTYGHVBONUPBN-ZDUSSCGKSA-N 378.394 4.415 0 40 GIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)C2CCCC2)c2cccs2)ccc1F 15780987 WLHKRZBPJUOZJU-SFHVURJKSA-N 395.521 4.017 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1csc(-c2ccccc2)n1 15826292 ZBNRAYRMLQWJBJ-HNNXBMFYSA-N 389.484 4.224 0 40 GIAB COP(=O)(OC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccco1 16750271 MVHQSMJYMRLVQD-UHFFFAOYSA-N 396.767 4.235 0 40 GIAB Cc1ccc(CNC(=O)CSc2nccn3nc(-c4ccccc4)cc23)cc1 17041362 HXICMNOYSUFUES-UHFFFAOYSA-N 388.496 4.113 0 40 GIAB Cc1ccc(C)c([C@@H](NC(=O)CCn2ncc3c2CCCC3)c2ccncc2)c1 19132241 GOYQUPJIKHPDKS-DEOSSOPVSA-N 388.515 4.070 0 40 GIAB CCC12CN3CC(C)(CN(C1)C3c1cn(Cc3ccccc3)c3ccccc13)C2=O 19322831 VFPSTOILJVMHSE-UHFFFAOYSA-N 399.538 4.305 0 40 GIAB biogenic CCc1ncc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cn1 19523452 QMIQYCHNFOJNNX-DEOSSOPVSA-N 389.499 4.204 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2cnn(-c3ccc(F)cc3)c2)cc1OC 19656794 YLDMAGMVSPBERF-HXUWFJFHSA-N 381.451 4.366 0 40 GIAB COCc1c(C(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)noc1C 19666824 YBFWDYQTMGVJBX-UHFFFAOYSA-N 377.853 4.467 0 40 GIAB O=C(C[C@H]1CCCCO1)N1CCC(c2ccc(Cc3ccccc3F)cn2)CC1 19690521 PTVGEZGDSSLHAK-OAQYLSRUSA-N 396.506 4.477 0 40 GIAB COc1cccc([C@@H]2CN(C(=O)CCC3CCCC3)[C@@H]3CCCCC(=O)N[C@@H]23)c1 19712845 PBVTUDDMZZAEAA-IMSXRSKXSA-N 398.547 4.019 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 20111027 XHHZTTRALSHNQT-GOSISDBHSA-N 394.924 4.229 0 40 GIAB CC(C)Oc1ccc(CNS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 20484877 JHIUYDVIMATQHA-UHFFFAOYSA-N 388.316 4.400 0 40 GIAB Cc1cnc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cn1 21206375 ZLWAFFBTYWNSIP-UHFFFAOYSA-N 379.272 4.391 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1Cl 21596079 KKMOUWXXSKQONC-UHFFFAOYSA-N 376.894 4.088 0 40 GIAB Brc1ccccc1-c1nnc(CSc2nccn2C2CC2)o1 21830865 KSTDPGTXBHDACY-UHFFFAOYSA-N 377.267 4.323 0 40 GIAB Cc1ccc2c(CC(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)coc2c1C 22195596 MJADENMUIIDFDC-NRFANRHFSA-N 391.446 4.371 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c(=O)c2ccccc21 22234531 JGYORCMVZDEHTR-ZDUSSCGKSA-N 399.288 4.275 0 40 GIAB COc1ccc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c(OC)c1 22567946 QOBXZBKERJCZFU-UHFFFAOYSA-N 382.464 4.405 0 40 GIAB COc1ccc(-c2csc(CS(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1 24926704 LYDZKSXCZUFZEN-UHFFFAOYSA-N 389.498 4.110 0 40 GIAB CC(C)[C@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1 24928684 VAUHMWCRGZIMSJ-KRWDZBQOSA-N 389.908 4.015 0 40 GIAB O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)N1CCCCCC1 24949998 TWJIMIJGMASFCJ-FQEVSTJZSA-N 397.544 4.010 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc1 26667837 NJOLTNMSUPPNMW-NTEUORMPSA-N 398.528 4.077 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1 27581524 DXAGFZJXRNYTJJ-OAQYLSRUSA-N 386.923 4.235 0 40 GIAB Cc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(C(C)C)n1 27795828 DNNMPJQBYWLQJO-CYBMUJFWSA-N 382.719 4.146 0 40 GIAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cc1ccccc1 27974295 MIQTZNJOZGZIEW-MRXNPFEDSA-N 375.424 4.412 0 40 GIAB COc1cccc(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)c1 28574403 KRLMUZBVQKSUHE-UHFFFAOYSA-N 375.350 4.211 0 40 GIAB COc1ccc(CN(C)C(=O)CSc2nc3ccccc3s2)c(OC)c1 29266827 ISOLPURIEPEWJS-UHFFFAOYSA-N 388.514 4.064 0 40 GIAB O=C(CSc1ccccn1)Nc1nnc(SCc2ccc(F)cc2)s1 30937308 CPRYJELOIHZIID-UHFFFAOYSA-N 392.506 4.095 0 40 GIAB CC(C)c1ccc(C(=O)N2CCN(c3ncnc4cc(Cl)ccc34)CC2)cc1 32770030 KDTYEFZIJOHTLP-UHFFFAOYSA-N 394.906 4.369 0 40 GIAB O=C1CCSc2ccc(C(=O)OCc3ccccc3C(F)(F)F)cc2N1 32947192 BQBUEHDOTWOBSW-UHFFFAOYSA-N 381.375 4.497 0 40 GIAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104822 ICAMTYSXWVYUSH-GDZNZVCISA-N 388.512 4.265 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nc(-c3cccs3)no2)cc1 39995491 OJZJNVYVKWOOLU-INIZCTEOSA-N 383.473 4.103 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 44852851 YTMTYEVXBQAQIA-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875448 MFKZOBRHAWUSTA-NRFANRHFSA-N 384.495 4.285 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccccc1-n1ccnc1C 44900716 ZTSQWURLQSMQTL-OAQYLSRUSA-N 377.488 4.271 0 40 GIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1nncs1 54194837 ZOWWXZKVKGXDCA-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB COC(=O)Nc1ccc(OC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 57217286 KEDYQEHGXQCGEW-UHFFFAOYSA-N 389.835 4.172 0 40 GIAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1-c1ccccc1 65586308 XGPLTYSYEFZWOP-UHFFFAOYSA-N 392.480 4.146 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1C[C@H]1CCCO1 67259333 NZPGTBUHJPTYQI-CQSZACIVSA-N 388.439 4.146 0 40 GIAB O=C(Nc1ccccc1)N1CCCCC[C@@H]1C1CCN(c2ncccn2)CC1 70007234 HOUQFNVHZNFAEV-HXUWFJFHSA-N 379.508 4.170 0 40 GIAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)n2)c1 72348591 GBMOZUJYLWCEQI-HXUWFJFHSA-N 389.474 4.366 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1cccn1Cc1nc(-c2ccccc2)no1 77100796 AGNLFBGKLOYLNA-UHFFFAOYSA-N 392.846 4.170 0 40 GIAB C[C@H](NC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2)c1nnc2n1CCCC2 95423997 BEJWICAKQSCTPF-ZFWWWQNUSA-N 386.565 4.318 0 40 GIAB CC[C@@H](CNC(=O)Cn1c(-c2cccc(F)c2)csc1=O)c1ccccc1 95959071 GLBIJHKRRRZNJO-HNNXBMFYSA-N 384.476 4.026 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NC2CC2)c2ccccc23)o1 96052979 FINCLUIYFNHMPE-SFHVURJKSA-N 378.516 4.278 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CN(CCCc3ccccc3)C2)C1 96202438 RBYRDKRZUJBFBK-UHFFFAOYSA-N 382.935 4.050 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1 102711904 DIKFUFUVAVKQAA-VHPHOLNESA-N 398.576 4.306 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccc2c(c1)OCCO2 105437485 FHBSWJFAXNDOHC-UHFFFAOYSA-N 384.819 4.338 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220351816 DLVDZKHBNLPQGQ-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529106 MSWYSMVMLVLQMB-LJQANCHMSA-N 388.533 4.104 0 40 GIAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(O)c(Br)c2)S1 222581893 BIWQGFPRHSJLBX-HNHYXYPQSA-N 390.306 4.139 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1 222825944 RVTREKUTJGXSEM-CQSZACIVSA-N 393.314 4.437 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 223170238 RFXCPFBDGMQHMH-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223626880 LKHVJAJHYXOJHX-IBGZPJMESA-N 398.572 4.172 0 40 GIAB Cc1cnc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)c1 224025491 FPXCAZNWQBTSTG-UHFFFAOYSA-N 393.915 4.217 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 224087153 WOVMDVJAWAXKDM-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224845961 RNFUKTCMZMJUCQ-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB CCc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)cc1 225631324 YGZCCQFPDABMBD-ZDUSSCGKSA-N 382.323 4.192 0 40 GIAB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 225744464 ZZLKAPQSFOJKEF-QFIPXVFZSA-N 390.524 4.002 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(OCC)C2CC2)ccc1O[C@@H](C)CC 225836055 PUBQDOZUQUARQV-QKKBWIMNSA-N 377.481 4.184 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCN(c2ccc(Cl)cc2-n2cccc2)CC1 226246204 CCZCRNISLSLGNA-DHZHZOJOSA-N 391.902 4.493 0 40 GIAB O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2cccc(Cl)c2)CC1 244167687 VBQVTKUTGDSMSF-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)c1ccccc1)C3 257282467 OTWCZYYWFVHEMQ-AZUAARDMSA-N 393.483 4.086 0 40 GIAB COc1cc(C(=S)NC[C@@H]2CCCO2)ccc1OCc1ccccc1Cl 408573830 KVYMQLVGKKRRGK-INIZCTEOSA-N 391.920 4.372 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c(OC)c1C 409053045 WPNQLLRQVDIYLY-AQTBWJFISA-N 399.468 4.128 0 40 GIAB COc1ccc(C)cc1NC(=O)Cn1nc(COc2ccc(C)cc2)oc1=S 409170034 SAIKBEGDBMVICD-UHFFFAOYSA-N 399.472 4.049 0 40 GIAB O=C(Cc1coc2ccccc12)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 560612996 JVZYIVTVWVPQLD-LJQANCHMSA-N 387.382 4.177 0 40 GIAB COc1ccc(CNC(=O)N2CC3(CC=CC3)[C@H]2C(C)C)cc1OC(F)F 645157210 NHGQLNVVVOVPGH-QGZVFWFLSA-N 380.435 4.183 0 40 GIAB CNC(=O)Nc1cccc(C(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1 1570035486 GAGMPUCHCMBFBD-UHFFFAOYSA-N 394.450 4.078 0 40 GIAB Cc1nc2ccccc2nc1N1CCC(n2nc(-c3ccccc3)ccc2=O)CC1 1775970484 OEKXWKKLLBRWAI-UHFFFAOYSA-N 397.482 4.003 0 40 GIAB CN(c1ncc(Cl)cn1)C1CCN(Cc2csc(-c3ccccc3)n2)CC1 1889201650 GOOBRNRSABEAHI-UHFFFAOYSA-N 399.951 4.354 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)OC3CCCC3)CC2)n1 2056226455 RVXCVRKKMAWHBI-OAQYLSRUSA-N 399.535 4.176 0 40 GIAB O=C([C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1)N1CCC(F)(F)CC1 2298215311 PICSXUXRWNCODA-HNNXBMFYSA-N 390.396 4.175 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)N1CCCc2ccccc21 675613 ZNSJAQHBJNKWDG-UHFFFAOYSA-N 395.311 4.226 0 40 GIAB aggregator COc1ccc(-c2csc3ncn(-c4ccccc4OC)c(=O)c23)cc1OC 798348 NSDZLEYVRNQNSW-UHFFFAOYSA-N 394.452 4.140 0 40 GIAB CCOc1ccccc1N[C@H](NC(=O)c1ccco1)C(=O)c1ccc(C)cc1 858368 IEEZEBSQCOAKEE-OAQYLSRUSA-N 378.428 4.038 0 40 GIAB Cc1cccc(C(=O)N(Cc2cc3cccc(C)c3n3nnnc23)C2CCCC2)c1 1376727 KBLDSKYOCYHPGM-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)NC1CCCC1 1381399 CRRNTTASCLBWOL-UHFFFAOYSA-N 383.492 4.375 0 40 GIAB C[C@@H](Sc1nnc(-c2ccncc2)o1)C(=O)c1ccc(Br)cc1 1439937 LWZJRVJJZMCJHZ-SNVBAGLBSA-N 390.262 4.258 0 40 GIAB O=C1O[C@H](Nc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccccc21 2205995 FMWADKRWESZYGC-KRWDZBQOSA-N 376.393 4.198 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)c(C)c1 2685340 LCRZAVKNTARACH-UHFFFAOYSA-N 383.878 4.234 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1 3320388 JNKLDCLTRDHUGU-HNNXBMFYSA-N 385.435 4.484 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccs1 3354981 SHGRNIMNGUQQIP-MRXNPFEDSA-N 398.557 4.312 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)c1ccc2c(c1)OCCO2 3361131 UHWKIZHSBSETQL-UHFFFAOYSA-N 385.470 4.028 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1c(C)noc1C)c1ccccc1 3564122 FGJVGNKMQLHLOE-FQEVSTJZSA-N 394.427 4.145 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)N(C(=O)C3CC3)c3ncnn32)cc1 4732796 YKCPORCQTQMISM-NHCUHLMSSA-N 388.471 4.073 0 40 GIAB CCCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1 4910870 HWVZHKYHNJEZRD-UHFFFAOYSA-N 396.564 4.005 0 40 GIAB COc1cc(CNC[C@H]2CCCO2)ccc1OCc1c(F)cccc1Cl 5019812 HAYMRRFMNMTFMJ-OAHLLOKOSA-N 379.859 4.335 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1 5065315 XOCCQGIKKAUFPH-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB Cc1nc(CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cs1 5280652 KVBGOAVVBPGBBF-NSHDSACASA-N 377.514 4.086 0 40 GIAB O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1c1cccc(O)c1 5376212 IYBYOBHSZZLTAN-ZSOIEALJSA-N 376.231 4.396 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccnc2)N1Cc1ccccc1 5489973 KDVBHYAWTGPWFP-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB O=C1/C(=C/c2ccc(Cl)cc2Cl)S[C@H]2NC(c3ccccc3)=NN12 5682143 AMMYNATZMJNXEO-QHIITQONSA-N 376.268 4.158 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)o2)cc1C 5778672 WSESFEAJHGUKCC-UHFFFAOYSA-N 397.504 4.396 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1 6060452 IAHNVAAQDWGKMR-UHFFFAOYSA-N 390.896 4.064 0 40 GIAB Cc1coc2cc3oc(=O)c(CCC(=O)NCCCc4ccco4)c(C)c3cc12 6624625 PWQQFUGFPJTGRD-UHFFFAOYSA-N 393.439 4.431 0 40 GIAB biogenic COc1ccc(NC(=O)c2cccc(F)c2)cc1NC(=O)c1cccc(F)c1 6847156 SBTOHCLBHMVUQV-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 6991748 MCOCNYFBUWETQW-MRXNPFEDSA-N 384.530 4.072 0 40 GIAB Cc1ccc(C)c(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCCO3)c1 7020154 QSCCXAJLBKLILG-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)c1ccc(OC[C@H]2CCCO2)cc1 7197993 IWRSALYGZRBZLQ-LJQANCHMSA-N 379.412 4.256 0 40 GIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccs3)C(=O)O)o2)c1 7342154 YBECQJKSSUKCOM-ZROIWOOFSA-N 390.442 4.033 0 40 GIAB CCOc1ccccc1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 7508562 FVEFPLZJKTWLCM-CQSZACIVSA-N 396.468 4.393 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 7594133 ZSIIYYOPHLWTKD-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CC(C)(C)C1CCC(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1 7655158 XXFPIHWWMZYPKQ-UHFFFAOYSA-N 394.562 4.491 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 7881629 QVHHPVKKUPYRMZ-DOTOQJQBSA-N 399.874 4.124 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCn3cccc3[C@H]2C)o1 8157296 SIUUQYYRFPFXTO-CQSZACIVSA-N 375.432 4.078 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cc1 8316464 YLLWSXQWMXRRGW-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N[C@@H]3CCCc4ccccc43)n2)cc1 8483828 YAJWIMKMDYADCJ-LJQANCHMSA-N 392.528 4.320 0 40 GIAB Cc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)sc2c1 9582195 XJPFRAOKMJZXDN-HNNXBMFYSA-N 379.485 4.213 0 40 GIAB O=C1C[C@@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c2ccccc2N1 10642618 SRDNPKFAGJCRCR-GFCCVEGCSA-N 385.395 4.153 0 40 GIAB COc1cccc(-c2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)no2)c1 11613495 PTCQBKFKIBTDNJ-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB C[C@H](OCCCNC(=O)c1ccc(Br)cc1F)c1ccccc1 12553271 POKVEIPDRVGNOF-ZDUSSCGKSA-N 380.257 4.486 0 40 GIAB C[C@@H]1Cc2ccccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12556116 YLKJHFYTPYCILR-DNVCBOLYSA-N 391.496 4.470 0 40 GIAB CCOC(=O)c1c(C)[nH]c([C@](O)(c2nc3ccccc3s2)C(F)(F)F)c1C 12680656 JZUIJUBOCOZHQL-KRWDZBQOSA-N 398.406 4.216 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cccc(Cl)c1Cl)c1cccc(F)c1 12753711 ULDYEPMTWWZVPF-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)nc3)n2)C1 12758093 ZNGMQNKEPZIIGW-TXEJJXNPSA-N 398.454 4.287 0 40 GIAB Cc1cc(Cl)cc(C)c1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 12878786 MQEXKSODHULJRQ-UHFFFAOYSA-N 386.879 4.001 0 40 GIAB CCCc1ccc(NC(=O)[C@@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)cc1 12879119 SAMLQIXNRRCZLM-SIKLNZKXSA-N 380.513 4.168 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1cccs1 12926577 OLDVDJQUHBWWJB-UHFFFAOYSA-N 390.814 4.060 0 40 GIAB COc1ccccc1[C@@H]1[C@@H](C(=O)NCC2CC2)CCC(=O)N1c1ccc(C)cc1 13012991 UUWMAOAVTBAOPB-NZQKXSOJSA-N 392.499 4.014 0 40 GIAB Cc1cccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)c1 13131423 LZKWKNUVIIOLJU-HOTGVXAUSA-N 384.281 4.078 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cn(Cc2ccccc2)nn1 14166905 FMXMRPHZSCCJGH-QFIPXVFZSA-N 382.467 4.040 0 40 GIAB O=C1C[C@@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c2ccc(F)cc2N1 14349910 UUNMZEDZTWBZMY-GOSISDBHSA-N 389.430 4.049 0 40 GIAB COc1cc(NC(=O)CCc2cnn(-c3ccccc3)c2)c(OC)cc1Cl 15765681 QXHLGHWROMJQRQ-UHFFFAOYSA-N 385.851 4.114 0 40 GIAB CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccccc2-c2cccs2)C1=O 19527725 CTZXVCGLUYVOQF-IBGZPJMESA-N 396.556 4.065 0 40 GIAB CN1CCCCC[C@@H]2N(C(=O)Cc3ccccn3)[C@H](c3ccccc3)C[C@@]21C 19713504 NRPRVAQKSBRTFU-FIXSFTCYSA-N 377.532 4.231 0 40 GIAB CC(C)(Br)C(=O)Nc1nc2c(Br)cc(F)cc2s1 20133190 IOWRJMRPHDAZBX-UHFFFAOYSA-N 396.079 4.310 0 40 GIAB COc1cc(CN[C@H]2CN3CCC2CC3)cc(Cl)c1OCc1ccccc1 20477153 SJSVHBIGZBAXFI-FQEVSTJZSA-N 386.923 4.111 0 40 GIAB O=C1Nc2ccccc2[C@@H]1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 20722410 MWOUWZGDGGHVAT-HNNXBMFYSA-N 393.874 4.222 0 40 GIAB biogenic O=C(Cn1ccc2ccc(Br)cc21)N1CCO[C@H](c2ccccc2)C1 20744767 LQQJQENXBZECBN-IBGZPJMESA-N 399.288 4.004 0 40 GIAB O=C1CCCN1Cc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1 21070447 ZVFOGSSFGVVKHI-UHFFFAOYSA-N 390.527 4.294 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)c1cnn(Cc2ccccc2Cl)c1 22186465 RXCSGECTXUGONB-UHFFFAOYSA-N 398.875 4.231 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1ccccc1SCc1nc(C)no1 22884935 VHJNSJJLBWNWJH-UHFFFAOYSA-N 395.484 4.272 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2c(-n3cccc3)sc(C)c2C)CC1 23679777 BWWRZXCUXZTSSQ-UHFFFAOYSA-N 395.528 4.127 0 40 GIAB CCOc1c(Br)cc(F)cc1NC(=O)c1cnc2ccccc2n1 23761033 DJXIKWSTYHRHMR-UHFFFAOYSA-N 390.212 4.182 0 40 GIAB CC(=O)Nc1ccc(NCC(=O)Nc2c(C)cccc2C)c(C(F)(F)F)c1 23901361 HEUIRCAKEPHIGF-UHFFFAOYSA-N 379.382 4.331 0 40 GIAB CNc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccccc12 24598306 XFISZKKTANEEOT-UHFFFAOYSA-N 392.406 4.421 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1OC 24750263 UDJNEQDQDVVVIB-UHFFFAOYSA-N 382.441 4.015 0 40 GIAB CC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)c2cc(C)ccc2C)c1 32778976 WFOTUHZCQRRRMC-UHFFFAOYSA-N 394.500 4.126 0 40 GIAB COCc1c(C(=O)NC[C@H](c2ccco2)N2CCCCC2)oc2ccccc12 32967217 FVBIKJCDJBSOLY-GOSISDBHSA-N 382.460 4.129 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c(C)nc2c1 42661135 UARSLABLIDHIAL-UHFFFAOYSA-N 389.455 4.040 0 40 GIAB CCCCC(F)(F)[C@]1(O)CC[C@@H]2[C@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 43773422 WGFOBBZOWHGYQH-RPWFAHAXSA-N 390.467 4.310 0 40 GIAB biogenic CCc1ccc(C(=O)CCC(=O)N[C@@H](C)c2cc(OC)c(OC)c(OC)c2)cc1 46677699 ATBXSMXDGLKVQN-HNNXBMFYSA-N 399.487 4.115 0 40 GIAB C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)c1nc2ccccc2n1C(F)F 57461999 FTIQWVJRDUJACZ-NSHDSACASA-N 383.354 4.191 0 40 GIAB Cc1ccc(N(C)C(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 58250158 CRDZBFOSEMQUMD-KDURUIRLSA-N 394.515 4.440 0 40 GIAB C[C@@H](C(=O)N1CCCCCC1)[S@](=O)Cc1coc(-c2ccccc2Cl)n1 64841164 ZLVOOHDCAAFOGG-RXBISOJRSA-N 394.924 4.035 0 40 GIAB Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccccc2)CC3=O)cc1C 64959339 JKNBHLQYDWXVIX-QGZVFWFLSA-N 386.451 4.157 0 40 GIAB O=C(Nc1cc(Cl)ccc1NC(=O)c1cccc2c1OCCO2)c1ccco1 67055527 MUOMNYHYAGOHSS-UHFFFAOYSA-N 398.802 4.209 0 40 GIAB FC(F)(F)[C@H]1CCC[C@H](NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1 69676544 MAQOTROJARLKKO-GJZGRUSLSA-N 381.398 4.059 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@H](c1ccc(Br)s1)CC(O)=N2 71282317 OZECQQYZMSWHDU-VIFPVBQESA-N 382.283 4.239 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349765 GJBCKQWIXCDOGS-KRWDZBQOSA-N 394.906 4.377 0 40 GIAB COc1cc(NC(=O)NCC[C@H](O)c2cccc3ccccc23)cc(OC)c1 77119096 OACHTGNGFUNIIE-NRFANRHFSA-N 380.444 4.102 0 40 GIAB COc1ccccc1C[C@H](C)N(C)C(=O)c1cc(Br)ccc1F 78876683 SZGFFLFXAYJZSV-LBPRGKRZSA-N 380.257 4.300 0 40 GIAB C[C@H](CC(=O)c1ccccc1)NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1 79103289 IZUYCBXXKXPYBB-CQSZACIVSA-N 398.409 4.330 0 40 GIAB O=C(c1cc(F)cc(Cl)c1)c1ccccc1CN1CCC2(CC1)OCCO2 85651600 IEANYNZDLRTAOB-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB O=C(NCc1cccnc1)Nc1ccc(OC(F)(F)F)cc1Br 95975699 FBLRWETXQLNNIS-UHFFFAOYSA-N 390.159 4.064 0 40 GIAB COc1ccc2ccccc2c1CCC(=O)NC1CCN(c2nccs2)CC1 96099807 BZQVIFNAUPWIKT-UHFFFAOYSA-N 395.528 4.023 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3c(F)cccc3F)ccc2Sc2ncccc21 96230984 KUEFOGJYNBMUFP-UHFFFAOYSA-N 397.406 4.353 0 40 GIAB COc1ccccc1[C@H](CNC(=O)CCc1ccc(C(F)(F)F)cc1)OC 96384826 NNGOHPMQOPHOLJ-SFHVURJKSA-N 381.394 4.151 0 40 GIAB FC(F)(F)c1nc2cc(I)cc(Br)c2o1 169805325 DPQXLTQUXNOYHD-UHFFFAOYSA-N 391.912 4.214 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H]1CCCN(c2nccs2)C1 206832831 NWKJIJLWKUFOEN-OAHLLOKOSA-N 397.466 4.127 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(C(C)C)cc2)CC1 218959704 WSJJDAGLQIXDCC-UHFFFAOYSA-N 386.923 4.499 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1cccc(C)c1C)CC(C)(C)O2 219310388 GQDPBTPAQZLZBN-APWZRJJASA-N 383.488 4.498 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(COc2cccc3ccccc23)c1 224308165 VCTRNERHJRBMDM-MRXNPFEDSA-N 379.456 4.192 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 224484678 ZMBVLTIFIKHNFW-LJQANCHMSA-N 398.572 4.011 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1 225335472 PCQXZUBZIOPRKK-PMACEKPBSA-N 378.501 4.374 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCC(C)CC1 225834351 CUAXZDBVXJMBAP-UHFFFAOYSA-N 391.508 4.432 0 40 GIAB Cc1cc(C)c(OCC(=O)n2nnc3cccc(Cl)c32)c(Br)c1 226359908 NYGPTFCVWWFUGR-UHFFFAOYSA-N 394.656 4.183 0 40 GIAB Cc1cc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1-n1cccc1 257324390 WOMNSBMWGFVNCA-UHFFFAOYSA-N 396.512 4.202 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1C(C)C 260918017 KRIVJEHMIOMHNS-DUXKGJEZSA-N 398.576 4.232 0 40 GIAB COc1cccc(C(=S)NC[C@H]2CCCO2)c1OCc1ccccc1Cl 408572248 FVLODNHLZHLQMG-OAHLLOKOSA-N 391.920 4.372 0 40 GIAB Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(O)c1 408624471 ULNVSIOKAJPSFH-UHFFFAOYSA-N 392.480 4.406 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)c1 409253165 YXAUSZRETHUEJF-XMHGGMMESA-N 379.460 4.061 0 40 GIAB Cn1c(NC(=O)c2nc(C(F)(F)F)n3c2CCCC3)nc2c(Cl)cccc21 529043006 CDCYARABTRPKED-UHFFFAOYSA-N 397.788 4.031 0 40 GIAB COc1ccc(-c2nc(C)c([C@H](C)N[C@H]3CCc4nc(C)ncc4C3)s2)cc1 531691006 TWJIEEMYTKKARS-UGSOOPFHSA-N 394.544 4.434 0 40 GIAB COc1cc(Cl)cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)c1 575076823 CRDQQSQNUYAOTE-UHFFFAOYSA-N 392.242 4.025 0 40 GIAB O=C(N[C@@H]1c2ccccc2[C@@H]2CN(CC3CCCCC3)C[C@H]12)c1ccncc1 585109773 SFAUHOCRVYALAK-RJGXRXQPSA-N 375.516 4.162 0 40 GIAB CCCc1ccc(C(=O)NC2(c3nc(C4CCCC4)no3)CCOCC2)cc1 585114027 LWTICVRNNUUJBE-UHFFFAOYSA-N 383.492 4.115 0 40 GIAB O=C(Nc1ccccc1Cl)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)O2 1549162520 RKMFCOONZXZBBL-UHFFFAOYSA-N 399.878 4.071 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)Nc1ccc2c(c1)OCO2 1775967375 OVSKCYKNZWWWLB-ZDUSSCGKSA-N 388.470 4.060 0 40 GIAB Cc1c(-c2cc(-c3cnn(C)c3C)n(Cc3ccc(Cl)cc3)n2)cnn1C 36611583 BNKDECRSRGSQOH-UHFFFAOYSA-N 380.883 4.003 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 890722 SJEKSVJFVXTJLM-NSHDSACASA-N 399.438 4.178 0 40 GIAB CC1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](C(Cl)(Cl)Cl)C1 970884 JLAYIRGMPBZRGB-LBPRGKRZSA-N 389.131 4.420 0 40 GIAB CCCOC(=O)c1cccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)c1 1915529 PECUFQXKOWQDQH-UHFFFAOYSA-N 399.472 4.487 0 40 GIAB CCn1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1ccc(Cl)cc1 3498951 QFZABDOMZWCBEP-CYBMUJFWSA-N 378.929 4.112 0 40 GIAB Cc1sc(-n2c(C)ccc2C)c(C(=O)Nc2ccc(F)c(C(N)=O)c2)c1C 46265972 PJLJURNSNMBPSS-UHFFFAOYSA-N 385.464 4.263 0 40 GIAB COc1cc2c(cc1NC(=O)[C@@H]1COc3ccccc3O1)oc1ccccc12 2648658 SDRJFUWQWLAWFR-NRFANRHFSA-N 375.380 4.373 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 4916886 MRLKWPZJHKSIAD-LLVKDONJSA-N 386.835 4.149 0 40 GIAB CCOc1ccc(NC(=S)Nc2nc3ccc(C(=O)OC)cc3s2)cc1 6246891 UFCUROKZKFCCCU-UHFFFAOYSA-N 387.486 4.291 0 40 GIAB CCc1nnc([C@H]2C(=N)S/C(=C\c3cccc(Br)c3)C2=O)s1 6621450 HRXCXBPDLGXYMM-IKKFDYCRSA-N 394.319 4.281 0 40 GIAB COC(=O)c1ccc2nc(NC(=S)N3CC[C@@H](c4ccccc4)C3)sc2c1 6735171 OLCUEXHLWATCJX-OAHLLOKOSA-N 397.525 4.269 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)n1 6790503 BSYTZXISVXNIFR-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB O=C(O)CC1(CNC(=O)Cc2csc(-c3ccc(F)cc3)n2)CCCCC1 20739424 DMLHTNMXSWFNGM-UHFFFAOYSA-N 390.480 4.033 0 40 GIAB O=C(CSc1ncnc2sccc12)OCC(=O)c1ccc2ccccc2c1 7990588 YTCDMYRQKQQXKB-UHFFFAOYSA-N 394.477 4.363 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2622705 PCZRSQMTANEXEK-HNNXBMFYSA-N 398.557 4.489 0 40 GIAB Clc1ccc([C@@H]2CN(Cc3cc(Cl)cc4c3OCOC4)CCO2)cc1 52247642 AYEPNAWCBOWMJC-SFHVURJKSA-N 380.271 4.433 0 40 GIAB O=C(NC(=S)Nc1cccnc1Cl)C(c1ccccc1)c1ccccc1 8072179 GJBDLROLNWFNSQ-UHFFFAOYSA-N 381.888 4.380 0 40 GIAB CC[C@@H](CO)NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 8326339 YOWKFOCDMUXNPA-INIZCTEOSA-N 384.303 4.442 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2c(C)cccc2C)c1 8417587 HGGSDZMHZMGCEW-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 8434110 OEQZXBXDINSSQR-HUUCEWRRSA-N 394.858 4.356 0 40 GIAB Cc1cccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccc(F)cc2)c1 8476840 APUYOEUZILOHSR-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)NC)cc2)cc1OC 32903282 XQYNQOIZUIFZQK-UHFFFAOYSA-N 391.855 4.141 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3Br)CC2=O)cc1 705026 KRLUWFFUCSOTKH-CQSZACIVSA-N 387.277 4.003 0 40 GIAB CSc1ccc(-c2noc(CN3CCN(c4ccc(C)cc4)CC3)n2)cc1 57427699 YIIJGEXYZRCTKO-UHFFFAOYSA-N 380.517 4.089 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 23875913 XPXUEFDNKONZME-NSHDSACASA-N 390.900 4.022 0 40 GIAB COc1cc2c(cc1CN1CCC(c3cc4ncc(C)nc4[nH]3)CC1)CCC2 57774893 WYIXNUMXWRENRB-UHFFFAOYSA-N 376.504 4.143 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(-n3cccc3)c2)c(OC)c1 12552481 XXBBXEFKHYSMMT-OAQYLSRUSA-N 376.456 4.472 0 40 GIAB C[C@H](Sc1nnc(N)s1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3221712 LJUDMNHRMVRTSP-BYPYZUCNSA-N 383.713 4.200 0 40 GIAB CCN(C(=S)NC(=O)c1cccc(OC)c1OC)c1cccc2ccccc12 3281267 OGCHHIYXCJWJEM-UHFFFAOYSA-N 394.496 4.398 0 40 GIAB CC(=O)c1ccc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)cc1 10139811 MRTHFAMMGQWKOB-UHFFFAOYSA-N 375.472 4.189 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OCC 12601843 UYSBXDABJRBIOA-SFHVURJKSA-N 379.460 4.338 0 40 GIAB Cc1ccc2c(CSc3nnnn3-c3ccc(Cl)cc3)cc(=O)oc2c1C 3493105 JCWWYIQZYUNNRO-UHFFFAOYSA-N 398.875 4.331 0 40 GIAB CCOc1ccccc1-c1noc(COc2ccc3c(C)cc(=O)oc3c2C)n1 12913836 XFFXXMTUZAGWOU-UHFFFAOYSA-N 392.411 4.438 0 40 GIAB O=C(CCC(=O)c1cccs1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13099049 UIBKWQGFORWTFS-UHFFFAOYSA-N 394.500 4.335 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(Cl)c(C(N)=O)c3)ccc2c1 13024030 XRQUGNVMSGAWOY-GFCCVEGCSA-N 382.847 4.343 0 40 GIAB CC(=O)N1[C@H](C(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(C(C)C)cc1 4046648 NFPGWCDFFFSLBG-RBBKRZOGSA-N 376.456 4.239 0 40 GIAB biogenic CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cccc(OC)c3)=NN12 5092464 MIMZYZIQXOUVCL-JOCHJYFZSA-N 391.515 4.441 0 40 GIAB Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 5194528 CDMXSVAUTJGUHU-HNNXBMFYSA-N 380.400 4.268 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 20484088 AIQLKDREGHDYMP-LJQANCHMSA-N 384.476 4.020 0 40 GIAB C[C@H](NC(=O)C[C@](O)(c1ccco1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 14113831 YUTAKBXFNYCUJR-DPJKGFJPSA-N 385.426 4.141 0 40 GIAB COC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 8852464 ZKAJKYWMTMOBGE-FQEVSTJZSA-N 381.472 4.020 0 40 GIAB C[C@H]1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2ccccc2S1 17525458 QEQXIHDXRAHORM-AWEZNQCLSA-N 388.920 4.377 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](NCCCn2nc(C)cc2C)c2ccccc2)c1 6602382 GXUUXKHQWMVBPY-QHCPKHFHSA-N 390.531 4.476 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1 5772822 PLQYJHHRGDXCOL-TZMCWYRMSA-N 385.485 4.260 0 40 GIAB C[C@@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 4935828 CXHQTSYFTQTVAU-OAHLLOKOSA-N 378.501 4.114 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1 67298083 GXBBTJZNZWQQSV-PYCFMQQDSA-N 381.388 4.219 0 40 GIAB Cc1ccc(CCC2CCN(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)cc1 15497424 BNNBXIWNXSYFLE-UHFFFAOYSA-N 395.503 4.495 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 7986264 QBYLGGSBMYFVCT-JOCHJYFZSA-N 379.481 4.152 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc2ccccc2c1 8914890 SJFXANJKAGNBIY-UHFFFAOYSA-N 375.409 4.339 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)cc1 8917442 NMZXEHIVIIYOCD-QFIPXVFZSA-N 382.504 4.051 0 40 GIAB biogenic Cc1cc(CSc2ncccc2C(=O)Nc2ccc3c(c2)OCCCO3)no1 9883037 PLGYGTYIZXGXQQ-UHFFFAOYSA-N 397.456 4.084 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc(-c2cccnc2)no1 71844360 YKRUWJZUNIHBBP-UXHICEINSA-N 390.487 4.249 0 40 GIAB COc1ccc(NC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 19923729 XASYBPUDKAKEFT-UHFFFAOYSA-N 380.275 4.356 0 40 GIAB CC(=O)c1cc(S(=O)(=O)Nc2cccc3c2CN(C(C)C)C3)ccc1Cl 95995679 PLQMMAJGYHQEDJ-UHFFFAOYSA-N 392.908 4.067 0 40 GIAB C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Nc1cccc(N2CCCCC2)c1 79015169 AGXWPOJOEJOMMK-HXUWFJFHSA-N 392.547 4.415 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 20107352 BLVNABMWXMLPGU-HXUWFJFHSA-N 382.504 4.485 0 40 GIAB O=Cc1ccc(OCC(=O)Nc2ccc(Br)c3ccccc23)cc1 408599403 GXXMZCYDQVEBQL-UHFFFAOYSA-N 384.229 4.432 0 40 GIAB COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C(\C)[N+](=O)[O-])cc1 408531024 GICLDFCAPPZKLY-PKNBQFBNSA-N 392.205 4.314 0 40 GIAB Cn1cc(NC(=O)N[C@@H](CN2CCCC2)c2ccccc2)c(-c2ccccc2)n1 502173210 MXZKAKRFQHVJKL-FQEVSTJZSA-N 389.503 4.046 0 40 GIAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 408731882 QKDHANATGIDZRC-FPMFRTRJSA-N 379.459 4.431 0 40 GIAB COC(=O)c1c(CCc2c(C)nn(-c3ccccc3)c2Cl)cccc1OC 35973592 QFNVKXRFUSEOBH-UHFFFAOYSA-N 384.863 4.415 0 40 GIAB O=C(Nc1ccc(Br)cn1)c1cc(C2CC2)nc2onc(C3CC3)c12 36617381 VJGRSTTVIFPIOY-UHFFFAOYSA-N 399.248 4.387 0 40 GIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 36246212 BAXHVNNUOULBRM-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB O=C(C[C@H]1C(=O)N(C2CC2)c2nc3ccccc3n21)Nc1cccc2ccccc12 39964157 UCMSSBSHHPXORU-NRFANRHFSA-N 396.450 4.268 0 40 GIAB O=S(=O)(c1ccc(N2CCC(Cc3ccccc3)CC2)nn1)C1CCCCC1 64942855 WDPDGZUTJHKBBL-UHFFFAOYSA-N 399.560 4.042 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)C(C)C 222895031 LFBSEGQATDALCF-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 223629807 TZMXWJNZIURJFF-LJQANCHMSA-N 380.532 4.043 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224739969 XQIYZCPJEYQVPI-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB Cc1ccc(CSCCNC(=O)COc2cccc(C(F)(F)F)c2)cc1 225809817 WKKSCCVJGPFDLL-UHFFFAOYSA-N 383.435 4.442 0 40 GIAB CN(C)CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225402781 LOWUCWNZHSOJIX-UHFFFAOYSA-N 397.588 4.453 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223626823 LKHVJAJHYXOJHX-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224615523 XZUJQCDLAZHILS-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@@H](C)COc2ccc(C)cc2)c1C 225642294 QZLYEDVZIVPHCX-HNNXBMFYSA-N 386.517 4.234 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224671648 OTEOAEZUOLPBNM-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225056988 UZRRIQUOWZGWBA-UXHICEINSA-N 380.532 4.260 0 40 GIAB Cc1ccccc1-c1noc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)n1 225638023 AYKHDAKPDYJXFW-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1Cl 141818029 LKBJUJROUODDQE-UHFFFAOYSA-N 389.879 4.434 0 40 GIAB Cc1cccnc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C 257319816 VUEIGIFCFZOAMI-ZWCDFLAXSA-N 389.543 4.089 0 40 GIAB CCOc1c(Cl)cc(NC(=O)N[C@@H]2CCO[C@H]2c2ccncc2)cc1Cl 626504946 DMRMKYSNLODHNY-CVEARBPZSA-N 396.274 4.439 0 40 GIAB C[C@@H](NC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1nccn1C 663466735 BNAPQAIUFIZDSN-QHGUSXPKSA-N 386.499 4.078 0 40 GIAB Cc1csc(SCC2CCN(C(=O)c3cccc(N(C)C)c3)CC2)n1 90608129 IMLKRIINFNVSNP-UHFFFAOYSA-N 375.563 4.162 0 40 GIAB C[C@@H]1CN(C)C[C@H](c2nc(-c3ccc4scc(Br)c4c3)no2)O1 621791726 HBGWHYGHHLTIJE-NOZJJQNGSA-N 394.294 4.105 0 40 GIAB O=S(=O)(NCc1cc(C2CC2)n(C2CCCC2)n1)c1ccc(F)c(Cl)c1 96104109 FHVCXODOVREOGP-UHFFFAOYSA-N 397.903 4.147 0 40 GIAB Cc1csc(SCc2ccc(C(=O)NCc3nn(C)cc3Cl)cc2)n1 1624469247 KOYCCWZRUNAQOM-UHFFFAOYSA-N 392.937 4.061 0 40 GIAB O=C(O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1 13472532 LKZOWZZOQPWIFO-UHFFFAOYSA-N 385.379 4.233 0 40 GIAB CCCC(=O)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1 14291186 QKDSDDBHTBVKEA-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)[C@H]1CC=CCC1 19017456 DNHAQGWCZMXWLS-GPJHCHHRSA-N 380.532 4.128 0 40 GIAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3)c2C1 19081537 LZEFQOVIZOXIGJ-UHFFFAOYSA-N 387.487 4.213 0 40 GIAB CCn1c(C(C)C)nc2cc(NC(=O)c3cc(-c4cn(C)nc4C)no3)ccc21 19524255 HCRUXCUQSHAKLI-UHFFFAOYSA-N 392.463 4.129 0 40 GIAB Cc1cc([C@@H](O)CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(C)s1 19567841 BWPXATQUORDRHG-SFHVURJKSA-N 399.478 4.401 0 40 GIAB CCCO[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3)cc2OCC(C)C)CC1 108232251 VSLWYBKHJUGLPC-HXUWFJFHSA-N 399.535 4.328 0 40 GIAB Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 10434589 VFFXYVJKHGENTG-UHFFFAOYSA-N 383.717 4.452 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1SCc1nnnn1-c1ccccc1 24835732 GMPLKUZGBAXALP-UHFFFAOYSA-N 382.880 4.102 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccccc2Cl)n2ncnc2N1 4086479 YUUNROAMSYORHX-GOSISDBHSA-N 379.851 4.168 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1ccco1)N1CCc2ccccc21 4305031 BUUTVHSVAZYGDT-HXUWFJFHSA-N 396.874 4.232 0 40 GIAB CCN(CC)CCN(C(=O)Cc1ccccc1)c1nc2ccc(F)cc2s1 5121874 BHYPPQCIWYJLNI-UHFFFAOYSA-N 385.508 4.353 0 40 GIAB Cc1ccccc1-n1ncc2c(C)nn(Cc3c(F)cccc3Cl)c(=O)c21 12228636 IYPIZONQNKLCNF-UHFFFAOYSA-N 382.826 4.040 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Br)ccc1Cl 5440465 YZQXCHYVAJBZFH-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB CC(=O)NCc1ccc(C(=O)Nc2cccc(COc3cccc(F)c3)c2)cc1 31398188 VPQAGQWLNXQZMR-UHFFFAOYSA-N 392.430 4.293 0 40 GIAB FC(F)(F)c1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1Cl 721408 AANUPDZAYLWUKM-UHFFFAOYSA-N 390.756 4.187 0 40 GIAB COC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCCC2 1932244 IQXOKHWHMCGMAF-UHFFFAOYSA-N 375.515 4.453 0 40 GIAB C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1 3117754 KBCZXUUQDKTPGE-APWZRJJASA-N 384.476 4.124 0 40 GIAB CCOc1ccc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2cccnc2)cc1 3280766 AOLBFLGDZRUDDI-IBGZPJMESA-N 394.500 4.332 0 40 GIAB CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 3337338 HMSKAVIDKXTTHF-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB O=C(c1ccccc1Cl)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(F)cc1 4492591 IOERWYQOFMEZGE-MRXNPFEDSA-N 386.732 4.089 0 40 GIAB Cc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3F)c3ccccn23)cc1 4585244 VLWNJVFOILHQKR-UHFFFAOYSA-N 387.414 4.452 0 40 GIAB COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)c1ccccc1OC 4880657 ZWBUWOJFAWCORR-UHFFFAOYSA-N 398.890 4.494 0 40 GIAB COc1ccc(-c2csc3ncn(CC(=O)c4ccccc4)c(=O)c23)cc1 5010074 VMNQUPFLPPEPHA-UHFFFAOYSA-N 376.437 4.017 0 40 GIAB Cc1cccc(NCc2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3)n2)c1 5448387 SEMKTQWAEHCKBX-UHFFFAOYSA-N 387.896 4.109 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cncc(Br)c1 5520015 UKROPGMHLDLHCP-DAXOMENPSA-N 398.297 4.005 0 40 GIAB CCCCC(=O)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 5977965 BIWLAMRWRKPSER-UHFFFAOYSA-N 383.879 4.296 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1cc(F)ccc1F 6224588 MSOAZOPNBYQCPE-UHFFFAOYSA-N 389.214 4.045 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c(C)c1 6281745 ZMDVBOLICVADSO-UHFFFAOYSA-N 381.270 4.332 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1 6549704 ZIWAGVAUSOTXSO-ZDUSSCGKSA-N 382.464 4.403 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)[C@@H]1C 6586348 ZBEWIFJBLAYOSZ-ZOCZFRKYSA-N 383.463 4.376 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)Nc3ncnn32)cc1 6947635 QZUMUSTZTZNCHW-SJORKVTESA-N 385.265 4.196 0 40 GIAB CN1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 7004009 VVHLCNMTCPBGIU-UHFFFAOYSA-N 387.270 4.423 0 40 GIAB COc1cc(CC(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc(OC)c1OC 7408539 VDHNILOXRORYPX-UHFFFAOYSA-N 396.439 4.486 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]2CCCC[C@H]21 8312342 VTDDGLPIRAGEKB-DYESRHJHSA-N 387.483 4.181 0 40 GIAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc2c(c1)OCO2 8325844 OWNGCUGTQDWFRU-QFIPXVFZSA-N 392.480 4.063 0 40 GIAB COc1ccc(-c2nnc(SCc3cc(Cl)c4c(c3)OCCO4)o2)cc1 8427860 NOAJEFPWNYVZHZ-UHFFFAOYSA-N 390.848 4.462 0 40 GIAB Cc1ccccc1OCc1n[nH]c(S[C@H](C)C(=O)NC2CCCCCC2)n1 8734402 HPWJHNWEUGHTGG-OAHLLOKOSA-N 388.537 4.012 0 40 GIAB O=c1c(Cc2ccccc2)c(OCc2ccc(Cl)cc2)nc2n1CCS2 9183918 ZCRRSUVOCLYNKN-UHFFFAOYSA-N 384.888 4.172 0 40 GIAB COc1ccccc1OCc1nnc(SCc2ccccc2Cl)n1C 9698923 SPMJSPXIVVPRRT-UHFFFAOYSA-N 375.881 4.348 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9744087 WESVZBAUMKGRRC-FYYLOGMGSA-N 399.446 4.394 0 40 GIAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(Cl)ccc1Cl 11474852 HMEATMJXBLMNAN-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)cc3o2)sc2c1CCC2 12111563 OAFIKGHGXBHROU-UHFFFAOYSA-N 397.452 4.081 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c1 12886307 JSRULRGCMWMXSA-SFHVURJKSA-N 392.503 4.298 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C(C)C)C1CC1 12898320 VUJUBJFAEVSUJV-UHFFFAOYSA-N 386.517 4.403 0 40 GIAB Cc1ccc([C@@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1C 12916141 LQHKBFGHZVOUAN-DEOSSOPVSA-N 388.467 4.350 0 40 GIAB O=C(CCSCc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 13684882 ITCFXBNCTRXYCS-UHFFFAOYSA-N 394.496 4.472 0 40 GIAB CCCN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C 13764285 UZEXAXMDLWULEO-SFHVURJKSA-N 394.560 4.305 0 40 GIAB O[C@@]1(c2cccs2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 15230836 KYSGVHZUAPQQRT-GOSISDBHSA-N 381.443 4.417 0 40 GIAB COc1ccc(-c2cc(O)n3nc(SCc4ccccc4Cl)nc3n2)cc1 18029800 MENRHCACZFEYTL-UHFFFAOYSA-N 398.875 4.451 0 40 GIAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 19345269 CKSTVFJBDCPDSB-GFCCVEGCSA-N 396.447 4.438 0 40 GIAB COc1ccc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc1 19555167 GRHBTZFMFVRTMC-SFHVURJKSA-N 397.519 4.125 0 40 GIAB Cc1ncsc1C(=O)N1CCCC[C@@H]1c1ccnc2cc(C(C)(C)C)nn12 19562163 IMIKLKNAOUSJKL-CQSZACIVSA-N 383.521 4.159 0 40 GIAB Cc1noc(COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)n1 22886294 HWYFGAREFSRWHB-UHFFFAOYSA-N 388.836 4.097 0 40 GIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)c1C 24572525 GAJXSOCKAFGDPW-UHFFFAOYSA-N 389.455 4.028 0 40 GIAB CC(=O)Nc1cc(NC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)ccc1F 25511521 UNKVVMGJZICECM-SOFGYWHQSA-N 392.862 4.250 0 40 GIAB CC(=O)N(C(C)=O)c1ccccc1SCC(=O)N(c1ccccc1)C(C)C 27526313 SKDRVKOUUZQMFO-UHFFFAOYSA-N 384.501 4.120 0 40 GIAB Cc1cccc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)c1C 27741500 UFJWJDQBGKHAFY-LJQANCHMSA-N 386.561 4.477 0 40 GIAB CN(Cc1ccc(F)cc1F)C(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1 31049261 SOIFAOQABSHADF-OAQYLSRUSA-N 394.421 4.095 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 32593684 FFOSAIMXHOXOIM-UHFFFAOYSA-N 375.833 4.327 0 40 GIAB COc1ccc([C@@H](N[C@H](C)C(=O)Nc2ccccc2OC)c2ccccc2)cc1 32718928 UQOVJZDWPCKXKZ-HXOBKFHXSA-N 390.483 4.410 0 40 GIAB Cc1ccc2c(c1)c(O)nc1c(C(=O)NCc3cccs3)sc(=S)n12 32946510 AOQXCLBKIDCYGU-UHFFFAOYSA-N 387.511 4.284 0 40 GIAB CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 36620473 FWFCWNCHXZPETA-GOSISDBHSA-N 392.908 4.133 0 40 GIAB COc1ccc2c(CN3CCn4cccc4[C@@H]3c3ccccc3)cc(=O)oc2c1 40086088 QGTBQMOJHSXXNY-DEOSSOPVSA-N 386.451 4.208 0 40 GIAB CCN(CC)Cc1cccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)c1 40086910 OWZNFSCRLAZGGX-UHFFFAOYSA-N 399.560 4.147 0 40 GIAB CCOC(=O)CCSc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1 41104780 NLFCKGFPCOCJBH-UHFFFAOYSA-N 388.514 4.314 0 40 GIAB COc1ccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c(O)c1 42759931 ANJZGGAWUJIVJI-UHFFFAOYSA-N 386.835 4.215 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1 44909143 ASDSAYDPEXTLEZ-UHFFFAOYSA-N 383.492 4.042 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1cc(C)ccc1C 46417503 ZPAPDPVOUMHHJC-GOSISDBHSA-N 386.879 4.209 0 40 GIAB Cc1ncc(-c2ccc(NC(=O)c3ccc4c(O)[nH]c(=S)nc4c3)cc2)o1 47079811 MJUDVSDSQKEZAY-UHFFFAOYSA-N 378.413 4.214 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nncn2[C@H](C)c2ccccc2)cc1F 48355509 OCMRFXRPPGJHIM-CABCVRRESA-N 384.480 4.454 0 40 GIAB C[C@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl 57614082 AWPCEWWPJOKOCD-OAHLLOKOSA-N 384.915 4.240 0 40 GIAB CCCN1CCC(CNC(=O)c2ccccc2SCc2cscn2)CC1 58158920 XXWJVAFFXMCBJS-UHFFFAOYSA-N 389.590 4.287 0 40 GIAB CCOC1CCN(C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)CC1 58429392 LUJPKFLWVMCDKQ-UHFFFAOYSA-N 375.538 4.247 0 40 GIAB COc1ccc2cc(CNc3ccc(Cl)cc3C(N)=O)c(Cl)nc2c1 63481453 HOSXOFMXFLAFFK-UHFFFAOYSA-N 376.243 4.261 0 40 GIAB COc1cccc([C@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 72276970 UWGUKMUYBURXGS-AWEZNQCLSA-N 391.309 4.398 0 40 GIAB COCCN(CC(C)C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 72302769 VIQSVDMPIUQNHI-IEBWSBKVSA-N 392.540 4.020 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1 72348773 NMMMRMMXBCZEKB-SFHVURJKSA-N 383.923 4.204 0 40 GIAB Cc1cccc(-c2cncc([C@H]3CCCN(C(=O)COc4ccccc4)C3)n2)c1 72359473 MLCDSKMGFLJLQS-FQEVSTJZSA-N 387.483 4.237 0 40 GIAB Cc1c(C(=O)N(C)C2CCCCCCC2)nnn1-c1cccc2ncccc12 78719466 BHPWRXQULWIWIL-UHFFFAOYSA-N 377.492 4.309 0 40 GIAB Cc1cc(C)n2cc(COC(=O)C3(c4ccc(C(C)(C)C)cc4)CC3)nc2n1 84110015 APVLKTQYSIWOSB-UHFFFAOYSA-N 377.488 4.419 0 40 GIAB CN(C)c1ccc([C@H](O)CNC(=O)c2ccccc2Oc2ccccc2)cc1 90611800 AONJMCJCVHSCED-OAQYLSRUSA-N 376.456 4.008 0 40 GIAB CCOC(=O)[C@@H](C)Oc1ccc(-c2cc(C(F)(F)F)cnc2N(C)C)cc1 91695479 ZXGAHYGMBOJESF-GFCCVEGCSA-N 382.382 4.164 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(-n4cncn4)c(F)c3)n2)c(C)c1 95961537 CGTNJQUGVQMFCN-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1cnn(-c2ccccc2)c1Br 96006673 FYMNFHIGMKKBMA-HNNXBMFYSA-N 398.304 4.386 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 96052709 FLNUUHCBDDQJTF-LJQANCHMSA-N 380.507 4.325 0 40 GIAB CC(=O)Nc1ccc(CC(=O)N(CCc2ccc(F)cc2)C2CCCC2)cc1 97175032 JAUHEHJNMUQDCG-UHFFFAOYSA-N 382.479 4.341 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1 101223527 DUBQVPVRLLLWOE-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB CC(C)(C)c1ccc([C@H]2CCCN2C(=O)Cc2csc(-c3nnc[nH]3)n2)cc1 105647293 MKABJYUTNADWAO-QGZVFWFLSA-N 395.532 4.132 0 40 GIAB CCOC(=O)c1cn(Cc2ccccc2F)c2ccc(C(F)(F)F)cc2c1=O 199728234 NARWLQSTWMXNFB-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc(C(C)(C)C)cc2)cc1OCC 218930681 ZEWGDWFBBUHVHW-UHFFFAOYSA-N 385.504 4.477 0 40 GIAB O=C(CSc1ccncc1)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219330273 RIQWLOARFSIDBP-QGZVFWFLSA-N 380.485 4.159 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223041262 WFDXQYFVBJEPNU-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223450489 UPYCXGLJXZRHCB-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1NC(C)=O 223513169 HWOSCEPSJAYRLF-UHFFFAOYSA-N 378.519 4.291 0 40 GIAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224230599 PBWBTKBUPXCHGH-SFTDATJTSA-N 392.528 4.015 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)cc1 224662105 MZNIUSQPETWABZ-SFHVURJKSA-N 384.495 4.009 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224676223 GITMLCNDARBEQB-SFHVURJKSA-N 396.506 4.234 0 40 GIAB O=C(NC[C@@H](O)c1csc2ccccc12)c1cc(Br)cs1 225694284 GPZNBRBAZDJTLY-GFCCVEGCSA-N 382.304 4.189 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2ccc(C(F)(F)F)cc2)c1 225766348 XDENWDRULAURCI-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccccc3F)OC2)cc1Cl 225920386 WSUQWGUUCKSRGI-UHFFFAOYSA-N 379.815 4.178 0 40 GIAB FC(F)(F)c1cc(Nc2ncnc3c2cnn3C2CCNCC2)ccc1Cl 228931359 LEJSWEWSEBIBSB-UHFFFAOYSA-N 396.804 4.167 0 40 GIAB CCOC(=O)/C=C/c1ccc(N[N+](=O)c2ccc(/C=C/C(=O)OCC)cc2)cc1 256166650 CBLCNQSQQWICQM-MHWRWJLKSA-O 395.435 4.277 0 40 GIAB O=C(c1n[nH]c2ccccc12)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257305324 SPLADMJZRNTBSC-IBGZPJMESA-N 390.418 4.258 0 40 GIAB CCn1cc(CN2CCC(c3cc(Nc4ccccn4)cc(C)n3)CC2)c(C)n1 257309506 UBFFBBXYAYRFGK-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@@H](c1cccs1)n1cccn1 575614588 XUTGWKOGAMNGGG-IBGZPJMESA-N 376.485 4.187 0 40 GIAB O=C(NCCn1cc(-c2ccco2)cn1)C1c2ccccc2Oc2ccccc21 575614751 FKPWNYJENMQZCR-UHFFFAOYSA-N 385.423 4.197 0 40 GIAB O=C(NCc1cccc2ccccc12)N1CC[C@H](Oc2cnc3ccccc3n2)C1 618255493 RCYSYFBOKMAELX-IBGZPJMESA-N 398.466 4.146 0 40 GIAB CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl 807758 CSMLGTQGZUZHCO-YJBOKZPZSA-N 393.892 4.106 0 40 GIAB CCc1cccc(CC)c1N(COC)C(=O)Cn1c(CC)nc2ccccc21 867428 CFPQIOCAEWOYAY-UHFFFAOYSA-N 379.504 4.361 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 908035 LGZZBKYHNQDACC-SFHVURJKSA-N 397.858 4.268 0 40 GIAB COc1cc(-c2nn(CNc3ccc(C)cc3)c(=S)o2)cc(OC)c1OC 1064102 LZCFOUURNUCRRL-UHFFFAOYSA-N 387.461 4.276 0 40 GIAB biogenic,in-vitro Cc1nc(SCC(=O)N2CCc3ccccc3C2)c2c(C)c(C)sc2n1 1340318 FWOMHORVBSHZTK-UHFFFAOYSA-N 383.542 4.294 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4cccc(C)c4)C3)n2)cc1 1362841 XOIVCUCAFYLWGZ-QGZVFWFLSA-N 392.459 4.465 0 40 GIAB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(F)cc1 1796758 LBRALFONZQUVGG-AQHRCUNFSA-N 382.416 4.057 0 40 GIAB Cn1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)sc1=S 2233414 LIMOBBLQXSZXDZ-UHFFFAOYSA-N 380.545 4.065 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccc(C)cc4)nc3C2)c(OC)c1 2437675 GFVUIHYKGWKVTO-HNNXBMFYSA-N 389.455 4.459 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(Cl)cc3)N2C1=O 2463454 CXMHSKJCAOJWGZ-GDBMZVCRSA-N 392.908 4.330 0 40 GIAB c1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1 2688947 MSIRODASUXJXBX-UHFFFAOYSA-N 395.422 4.285 0 40 GIAB COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)OCC(C)C)cc1 2888853 OCPLAVZATVIUMM-UHFFFAOYSA-N 382.412 4.047 0 40 GIAB COc1ccc([C@]2(C(F)(F)F)N=C3SC4=C(CCCC4)N3C(=O)N2)cc1 3253523 PLRAGGZQORUPOF-MRXNPFEDSA-N 383.395 4.324 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)c1 3290778 SHCLVBFCFBCUNZ-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB CCn1c(SCC(=O)NC2CCCCCCC2)nnc1-c1cccs1 3418387 DISLNZWSKCKVQF-UHFFFAOYSA-N 378.567 4.348 0 40 GIAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 3452469 LAOMQVKAIUNUJK-LDYMZIIASA-N 385.247 4.021 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1OCCOc1ccccc1 3462189 NRXUJXQGOCAKCN-UHFFFAOYSA-N 377.396 4.125 0 40 GIAB Brc1ccc(-c2ccc3nnc(SCc4ccccn4)n3n2)cc1 4273127 IEVNILOLVIDRPJ-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB Cc1csc(SCc2cc(=O)c(OC(=O)/C=C/c3ccccc3)co2)n1 4518841 RDOMGQTWFRDHBS-BQYQJAHWSA-N 385.466 4.316 0 40 GIAB C[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccc(-n2ccnc2)cc1 4626089 JHLPBFOWDHHRBC-CYBMUJFWSA-N 393.830 4.123 0 40 GIAB Nc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C[C@H](c1ccc(F)cc1)N2 4691058 DZXYYDMFBBWPNL-ZIAGYGMSSA-N 378.238 4.453 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 4716128 SMEFJEGRUITDOL-LJQANCHMSA-N 393.878 4.476 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1C 5016594 APHKUWGZIGQRTR-UHFFFAOYSA-N 395.528 4.400 0 40 GIAB Cc1ccc(-n2c(C)nnc2S[C@H](C(=O)N2CCCC2)c2ccccc2)cc1 5278037 PRNZFEICYHMVCX-FQEVSTJZSA-N 392.528 4.340 0 40 GIAB COc1ccc([N+]2=C3CCc4ccccc4N3[C@@](O)(c3ccc(F)cc3)C2)cc1 5670647 OGKNYNWVJJADMC-DEOSSOPVSA-N 389.450 4.189 0 40 GIAB Cc1ccc(CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 6204563 ZBNFIVSHSFQZQE-MRXNPFEDSA-N 380.517 4.215 0 40 GIAB CCCN(CCC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 6629484 RBWLELZFFNQIHC-UHFFFAOYSA-N 395.532 4.070 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC 6960350 LUHDFHCKHFZIRC-YBFXNURJSA-N 394.452 4.202 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1NC(C)=O 7057198 XOICAKKMGRGHIB-UHFFFAOYSA-N 396.468 4.121 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc(C)c(F)c1 7299251 LOJKWZHDCDKLBB-HNNXBMFYSA-N 398.507 4.456 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc4ccccc4c3)CC2=O)cc1 7929189 HYXRWSDJXBPFOF-GOSISDBHSA-N 375.424 4.197 0 40 GIAB CCOc1ccc(OCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 8105789 JBFLQCAJIALAGM-INIZCTEOSA-N 396.512 4.480 0 40 GIAB Cc1cccc2nc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)cn12 8279522 BASUWFYPQVSQNE-OAHLLOKOSA-N 376.485 4.272 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810453 PHXVUJDNRJFVDL-GFCCVEGCSA-N 398.887 4.198 0 40 GIAB CCc1ccc(NC(=O)c2c[nH]c3c(c(C)nn3-c3ccc(C)cc3)c2=O)cc1 10166802 JBPRGCCUOVFJBV-UHFFFAOYSA-N 386.455 4.145 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 10254911 ORPLDDHUBACFQU-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Cc1ccc([C@H](NS(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)cc1 10515034 YYCURCQNULKMFJ-SFHVURJKSA-N 379.453 4.403 0 40 GIAB Cc1cc(C(=O)NCc2ccccc2OC(F)(F)F)c2cnn(C(C)C)c2n1 10968718 WKOGZABPMTXPMD-UHFFFAOYSA-N 392.381 4.149 0 40 GIAB Cc1ccc2c(CC(=O)NCc3ccc(NC(=O)c4ccco4)cc3)coc2c1 11145774 YZKMHEHDAJUCKK-UHFFFAOYSA-N 388.423 4.445 0 40 GIAB COc1cccc(OCc2noc3cc(OC(=O)c4ccncc4)ccc23)c1 11854280 JXTXFWINOLILDJ-UHFFFAOYSA-N 376.368 4.030 0 40 GIAB CCOc1c(Cl)cc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1OC 11965435 GXHYQRUNDJVKPG-UHFFFAOYSA-N 386.835 4.290 0 40 GIAB Cc1cnc(NC(=O)CCc2cc3c(C)cc(=O)oc3cc2OC(C)C)s1 12322051 QTIZHXNAHKWMLS-UHFFFAOYSA-N 386.473 4.225 0 40 GIAB biogenic O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1ccc(Cl)c(Cl)c1 12583351 WNQFWBKTSNSOTI-UHFFFAOYSA-N 380.256 4.251 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)Nc3ncc(Cc4ccccc4)s3)cc2c1 12756111 NSPNMHGXBYISTM-UHFFFAOYSA-N 393.468 4.485 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)Nc1nc2c(ccc3ccccc32)s1 12852829 LSHOAOJYKIRPLE-UHFFFAOYSA-N 389.436 4.386 0 40 GIAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@@](=O)CCOc1ccc(F)cc1 12859989 XKLISPFBONRZNV-KUNJGFBQSA-N 391.508 4.278 0 40 GIAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2=COCCO2)c1 12924699 QOIMVPHRKRUXMJ-UHFFFAOYSA-N 395.333 4.333 0 40 GIAB COc1ccc(C[C@@H](NC(=O)Cc2ccc(F)cc2)c2ccc(OC)cc2)cc1 12995422 IFSZUIWEVNKHQS-HSZRJFAPSA-N 393.458 4.486 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713348 QUXVSLAWTYGLER-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3ccncc3)C3CCCCC3)c(=O)[nH]c2c1 13786308 GNVWLFSBAFBZHL-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 14861863 WUSHFXVRPKSEAE-UHFFFAOYSA-N 385.423 4.450 0 40 GIAB O=C(CN1CCC[C@@H](C(F)(F)F)C1)Nc1ccccc1C(=O)c1ccccc1 16591650 ZSFVGQNKKONSEJ-MRXNPFEDSA-N 390.405 4.130 0 40 GIAB CC[C@H](C)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 16757066 BOTGKEVVETXSGY-LBPRGKRZSA-N 390.896 4.294 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@@H]1CC[C@H](C2)N1C(=O)CC(C)(C)C 19082529 DCWRLJCOLJUYTH-AEFFLSMTSA-N 393.535 4.311 0 40 GIAB Cc1cc(-c2ccsc2)nc(C2CCN(C(=O)c3scnc3C)CC2)n1 19118542 ISTYJZXBOXMTQX-UHFFFAOYSA-N 384.530 4.298 0 40 GIAB CCC(=O)N1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692888 RYBKLYSRLOFPEJ-GOSISDBHSA-N 378.394 4.001 0 40 GIAB Cc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 19946792 NBEIMRCHRUGEAB-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccccc2N2CCCC2=O)cc1Cl 22748325 AMWYQEYKTAJMEO-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB COc1cccc(C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1 22907780 BQEHBUXVVNEIKU-OAQYLSRUSA-N 392.524 4.286 0 40 GIAB COC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 23389220 SMGNKGQDTGZWMK-UHFFFAOYSA-N 393.443 4.218 0 40 GIAB CN(Cc1ccc(F)cc1F)C(=O)NCc1ccc(OCC(F)(F)F)cc1 25084535 LLWSEJJRXHMOHE-UHFFFAOYSA-N 388.336 4.248 0 40 GIAB CCc1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)s1 25444390 JKGGPRVZONYMBX-UHFFFAOYSA-N 396.303 4.213 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)NCCc2cccc(Cl)c2)n1 25921468 GHHFEZFOYPBDDK-UHFFFAOYSA-N 387.892 4.296 0 40 GIAB COc1cccc(NC(=O)c2nc(NCCc3ccccc3)ncc2Cl)c1 28580453 MNLQMPFMMHUMHP-UHFFFAOYSA-N 382.851 4.046 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NCCc3cccs3)n2)cc1F 30447069 VRYRJCFUEMSPAS-UHFFFAOYSA-N 389.521 4.344 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 30866277 UIQWFEHYMMBADH-DNVFCKCGSA-N 382.548 4.481 0 40 GIAB C/C=C(/COC(=O)/C(C)=C/C)C(=O)O[C@H](CC)c1ccc(OC)c(OC)c1 31162832 LKOARHYUMOKAPJ-XHHUOJLJSA-N 376.449 4.154 0 40 GIAB biogenic,in-vitro C[C@@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1 32752892 MQIXFWGKPCWDRH-GFCCVEGCSA-N 380.448 4.220 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2csc(COc3ccc(C)cc3)n2)cc1 32841396 WHDHQELHVQAWCW-UHFFFAOYSA-N 382.441 4.208 0 40 GIAB O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccccc1SC[C@H]1CCCO1 32932403 QAIZHXYMEZCZRY-GOSISDBHSA-N 393.512 4.278 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32975257 AQLBXLDFESYUKM-QAPCUYQASA-N 382.891 4.170 0 40 GIAB O=C(Oc1ccc(/C=C2\SC(=S)N=C2O)cc1)c1ccccc1[N+](=O)[O-] 33781369 ZORPLPXMWYQOGA-ZROIWOOFSA-N 386.410 4.143 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)N2CCCC2)cc1 35271291 CQSLJXBRRNJIEF-HOIFWPIMSA-N 394.515 4.147 0 40 GIAB COc1cc2c(cc1O)CCN(CC(=O)c1c(C)[nH]c3cc(C)ccc13)[C@H]2C 35878046 YEZQZZGUJGBHGX-HNNXBMFYSA-N 378.472 4.301 0 40 GIAB biogenic CC(C)COc1ccccc1[C@@H]1CC(O)=Nc2nc(N3CCOCC3)sc21 36359977 YIDUUQRWMZHOKH-HNNXBMFYSA-N 387.505 4.138 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(-c2ccccc2)nc2ncnn12 36619592 VSFIWKYZMKEOMP-UHFFFAOYSA-N 384.226 4.350 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1cccc2ncccc12 37143510 BMAGCMXDEPWSFR-CYBMUJFWSA-N 375.457 4.139 0 40 GIAB CC(C)CCC[C@H](C)NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O 49548672 CNMNCPRUNZRBCD-SFHVURJKSA-N 391.515 4.395 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)Nc3ccc(Oc4ccncc4)cc3)ccc21 50487897 IGANUOZUEAOAOQ-UHFFFAOYSA-N 387.439 4.425 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2SC[C@H]2CCCO2)cc1F 57892177 RMAQRFZHDCXUHS-MRXNPFEDSA-N 389.492 4.378 0 40 GIAB CCS(=O)(=O)CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl 65781406 UBFDQLAZDOPMRP-UHFFFAOYSA-N 395.952 4.181 0 40 GIAB O=c1c2sccc2n(Cc2cccc(Cl)c2)c(=O)n1-c1cccc(F)c1 67258293 BEZGMNVEFOFCPT-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2OCCn2ccnc2)o1 67680544 QSTCHDUJRBLJPS-XPAKDJPHSA-N 377.444 4.330 0 40 GIAB COc1cc([C@H]2SC(C)=Nc3c2c(O)nn3C2CCCC2)cc(OC)c1O 71288936 VKCARLVNTDLATB-QGZVFWFLSA-N 389.477 4.313 0 40 GIAB N[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1Cl 72227546 BYNCZRIQJCBJOY-UONOGXRCSA-N 375.177 4.427 0 40 GIAB CCOc1ccc(CC(=O)OCC(=O)Nc2c(C)cccc2CC)cc1OCC 72330926 OKKPXPRTBCTXPQ-UHFFFAOYSA-N 399.487 4.079 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1cccc(C(F)(F)F)c1 72332165 OILJGQHCZULALO-UHFFFAOYSA-N 393.340 4.144 0 40 GIAB Cn1ccnc1CN1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350022 BEEUTTMMFYDFTI-SFHVURJKSA-N 380.923 4.439 0 40 GIAB Cc1noc([C@@H](Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)C(C)C)n1 79063825 VFASUAJJCVFBEY-AWEZNQCLSA-N 378.358 4.058 0 40 GIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)O)cc2)cc1 84604376 YFYGAZBWWZINON-UHFFFAOYSA-N 381.453 4.089 0 40 GIAB COc1ccc2nc(C3CC3)cc(C(=O)Nc3cccc(NC(C)=O)c3)c2c1 89265583 WGMIHAARIRMTSN-UHFFFAOYSA-N 375.428 4.332 0 40 GIAB Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)c1cc(F)cc(F)c1 89702560 JVLHRNVWYZTSNN-HXUWFJFHSA-N 396.441 4.169 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)c1ccc(Br)o1 90592727 ICBMQYMTCNJHLB-UHFFFAOYSA-N 383.292 4.466 0 40 GIAB C[C@H]1CSc2ccc(Br)cc2[C@H]1NCC(=O)N1CCCCCC1 95466616 XMLLCCIUXLDPIX-UGSOOPFHSA-N 397.382 4.224 0 40 GIAB C[C@H](C(=O)Nc1ncc(Br)cc1Br)c1ccccc1 95471001 RHTMVULAYUENKH-VIFPVBQESA-N 384.071 4.349 0 40 GIAB COCCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1 96037899 ZVMPENHCRJFMOS-UHFFFAOYSA-N 393.468 4.385 0 40 GIAB COc1ccc(NC(=O)COc2ccc3occ(C(=O)c4ccco4)c3c2)cc1 96184226 HWWHTHUUUBZBMH-UHFFFAOYSA-N 391.379 4.283 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 101716121 UJTRLZADDMBHFV-OPYAIIAOSA-N 398.547 4.023 0 40 GIAB O=C(c1ccc(Oc2cccc(Cl)c2)cc1)N1CCC(N2CCCC2=O)CC1 104625651 BDJFBJQFOVJAOC-UHFFFAOYSA-N 398.890 4.359 0 40 GIAB COc1ccccc1-c1cc(C(=O)NCc2cncc(-c3ccsc3)c2)[nH]n1 218823661 PUYNKSAHAYUTQH-UHFFFAOYSA-N 390.468 4.139 0 40 GIAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1OC 222933190 NJXOCUPFSIWYQS-NSHDSACASA-N 376.250 4.058 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223546867 PQSMNBYRPFDSAG-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB COc1ccc([C@@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225466752 ICLMAECXEFXKMZ-MRXNPFEDSA-N 397.544 4.369 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OC(C)C)c(C)c3)CCOCC2)cc1 225584820 AZBMSBDALPFOCA-UHFFFAOYSA-N 383.488 4.478 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCSCc2ccco2)c(C)c1 225594578 GEQVZWDZUFSZDJ-UHFFFAOYSA-N 392.546 4.375 0 40 GIAB COc1ccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)cc1Cl 225814690 RSOHDCCCBFJMBU-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB Cc1cc(N)c(NC(=O)c2ccccc2I)cc1Cl 226346969 GOQXOIWYEZUZKN-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(C)c1 226355256 QQZLFPVPBDDZLW-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409168475 LLWRGXJJRWWGIQ-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1cccc2ccccc12 409302509 JAMFYKNPZYFWNZ-GZTJUZNOSA-N 378.409 4.108 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(OC)c(OC)cc1Cl 409378396 OTHAZJCVKIBKOX-MRXNPFEDSA-N 394.880 4.125 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1C[C@H]2CCC[C@@H](C2)C1 552866570 GHCUHCABBOPIKN-GJZGRUSLSA-N 396.491 4.397 0 40 GIAB O=C1CCc2cc(C(=O)N3C[C@H](c4ccccc4)[C@@H]4CCC[C@H]43)c(F)cc2N1 561133481 QCMZXHHRISMAFQ-YRISNDGFSA-N 378.447 4.119 0 40 GIAB CC1(C)CN(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)[C@@H]1c1cccnc1 572259383 MPFFYBGEAQFJIH-MRXNPFEDSA-N 378.398 4.174 0 40 GIAB Cc1cc(=Nc2ccccn2)[nH]c([C@@H]2CCCCN2C(=O)/C=C/c2ccccc2)n1 585292991 QUAIJIRLSDUIBX-AIGDTVQASA-N 399.498 4.113 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](c1ccsc1)c1ccco1 670858089 WRQYOKXRVMRPID-AWEZNQCLSA-N 381.906 4.413 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N4CCC[C@H](C)C4)n3c2c1 877193 MVPMXMDRKHTKNP-ZDUSSCGKSA-N 382.533 4.158 0 40 GIAB CCOC(=O)c1cnc2c(C(=O)O)cccc2c1Nc1ccc(C(C)=O)cc1 937683 FLWBRJZURGXXTF-UHFFFAOYSA-N 378.384 4.056 0 40 GIAB CCCOc1ccc(C(=O)OC2COC(c3ccc(Cl)cc3)OC2)cc1 2270945 SNBLFZFJCBLPCE-UHFFFAOYSA-N 376.836 4.400 0 40 GIAB O=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc(Cl)s1 2436207 QIXYILJMAIVVOV-AWEZNQCLSA-N 376.648 4.121 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)C)n2C)c1 2650092 ROXQUWLKYMUCJV-UHFFFAOYSA-N 394.544 4.320 0 40 GIAB O=C(COC(=O)c1c(F)cccc1F)NC(c1ccccc1)c1ccccc1 3397123 QQIZJBYUKCOZDJ-UHFFFAOYSA-N 381.378 4.027 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4cccnc4)c(C)c3cc2c1C 4000424 XCTMPFFITAPIBP-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic CCCCOc1ccc(C(=O)NCCc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 4032766 NKZAMBUSJLZIJN-UHFFFAOYSA-N 392.499 4.296 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4082062 RUDATBOHQWOJDD-ISCSEEDCSA-N 392.580 4.478 0 40 GIAB biogenic COc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(F)c3)nc12 4359733 GNUWMNXVDKRNJP-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB CCOCc1nnc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)s1 4503010 JHVUFKKHPJDOJG-UHFFFAOYSA-N 392.333 4.253 0 40 GIAB Cn1c(-c2cccc(Br)c2)cn2cc(-c3ccc4c(c3)OCO4)nc12 4678258 XPFOUQDKKBFKCO-UHFFFAOYSA-N 396.244 4.498 0 40 GIAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(O)c2)n2c(nc3ccccc32)N1 4735569 GTNMOFYOQKKHEO-FQEVSTJZSA-N 377.444 4.374 0 40 GIAB Cc1ccc(-c2nc(CNC(=O)C(c3ccccc3)c3ccccc3)no2)cc1 4784056 UCGFFFDWUCWMQS-UHFFFAOYSA-N 383.451 4.493 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 5186360 NMIBPBIOMMDGKQ-UHFFFAOYSA-N 392.786 4.118 0 40 GIAB Cc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2c2ccsc2)cc1 5452193 XSJJFJQBGRNDRX-FQEVSTJZSA-N 380.444 4.317 0 40 GIAB C[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 5633371 MTMPHJRYPNWPON-ZDUSSCGKSA-N 384.432 4.062 0 40 GIAB CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 5858895 LNXZSVYZIDOHMY-UHFFFAOYSA-N 381.259 4.481 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 6589900 LYTRWKXNVWZPRW-GOSISDBHSA-N 394.452 4.300 0 40 GIAB CCOc1c(Br)cc(C(=O)N2CCc3ccccc32)cc1OC 7007341 HQSZAUVWSZESGT-UHFFFAOYSA-N 376.250 4.059 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12 7015817 OBHUWWQTPFQUIP-UHFFFAOYSA-N 376.437 4.210 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(F)c1 7615946 YGWZHVGBFVNVIQ-UHFFFAOYSA-N 379.434 4.018 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)ccc21 7723577 SDWHRJHVQQRDPC-UHFFFAOYSA-N 377.473 4.444 0 40 GIAB O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1 8404142 LMBPXYBGEFGQEZ-UHFFFAOYSA-N 397.478 4.385 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2cccc(C)c2)cc1 8476886 FKXAUJNXCBZTBU-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB COc1cccc(-c2nn(Cc3cccc(C)c3)c(=O)c3nc(C)sc23)c1 8955924 CAVHTLUVBGIFCB-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB CN1C(=O)c2cc(NS(=O)(=O)C3CCCCC3)ccc2Oc2ccccc21 8961053 CVWLTRULXRSYRL-UHFFFAOYSA-N 386.473 4.143 0 40 GIAB CCOc1cccc2cc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)oc12 9133820 KGUNEOLMRPIQGZ-UHFFFAOYSA-N 396.424 4.465 0 40 GIAB CN(Cc1ccccc1NCC(=O)NC(=O)Nc1ccccc1)C1CCCCC1 10170575 VZNJCXOHIFPWHP-UHFFFAOYSA-N 394.519 4.211 0 40 GIAB O=C(CSCc1ccccc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 10591206 BHJZVHABXWHYCF-UHFFFAOYSA-N 384.482 4.411 0 40 GIAB Cc1ccc(NCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1C(F)(F)F 11705872 MSLZQZQPOLVWEA-UHFFFAOYSA-N 391.393 4.191 0 40 GIAB C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(-n2ccnc2)cc1 12550198 BBAPPTDIKMIGOA-LBPRGKRZSA-N 396.299 4.219 0 40 GIAB CN1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 12747746 AGAGTXPZXJKLEH-VAWYXSNFSA-N 390.556 4.492 0 40 GIAB CCc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12759732 QPFHQOQHECHZNK-ZNKOEICNSA-N 380.532 4.395 0 40 GIAB Cc1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1F 12759815 AFSUZRXOLAIKAS-UYRXBGFRSA-N 389.390 4.017 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12906905 OHUDSRVNTJUEOE-UHFFFAOYSA-N 396.340 4.211 0 40 GIAB CCCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1OC 12920117 XHWZNOABWQTFSL-DHZHZOJOSA-N 387.451 4.304 0 40 GIAB Cc1ccc(CC(=O)Nc2ccnn2Cc2ccccc2Br)cc1 13020823 WISKAYVYYQROGL-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 13634801 GRNHDNQAGOSKOF-KRWDZBQOSA-N 398.260 4.261 0 40 GIAB FC(F)(F)[C@@H]1CCCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)C1 14189373 VAZZPWJJCMMDQA-CYBMUJFWSA-N 383.443 4.043 0 40 GIAB COC(=O)c1ccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 15086565 STBUEZVVDHUSSJ-UHFFFAOYSA-N 386.757 4.196 0 40 GIAB Cc1cccc(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)c1C 16439324 KXHYKSGUGFZPTI-LDADJPATSA-N 390.443 4.358 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C[C@@H](C)C[C@H](C)C1 17078945 JGUDSTMNQDTOOI-GJZGRUSLSA-N 386.517 4.118 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)c3c(OC)cccc3OC)cc2s1 17081702 ODQXNNKHMPJOPK-UHFFFAOYSA-N 399.472 4.304 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnnn3-c3ccc(C)cc3C)o2)cc1 17655473 MCGUAKPNQCHVAC-OAHLLOKOSA-N 392.488 4.491 0 40 GIAB Cc1ccc(C)c([C@@H](NC(=O)[C@@H](c2ccc(F)cc2)N(C)C)c2ccncc2)c1 19132164 GDXZUXWTONVCDX-XZOQPEGZSA-N 391.490 4.346 0 40 GIAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)[C@H](C)Cc3cccs3)CC1)O2 19218100 DLRQUTVKQPKDHH-MRXNPFEDSA-N 383.513 4.262 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCC(c2cc3ncccc3[nH]2)CC1 19499364 PEGJRLAPRMSYPK-HXUWFJFHSA-N 381.451 4.266 0 40 GIAB Cc1c(Br)c(N)c(Br)c2nc(-c3cccnc3)oc12 20343603 FQOOLJLZTAHTTI-UHFFFAOYSA-N 383.043 4.305 0 40 GIAB CCOc1ccccc1C(=O)Nc1nc(C)c(-c2nccn2C(F)F)s1 22472618 PPXXSSRPURLXJW-UHFFFAOYSA-N 378.404 4.361 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(Cc2ccccc2)CC1 22773291 DTKHTJQCLLDDIE-VQTJNVASSA-N 379.548 4.345 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 23125013 MUOUASIIQVDZOO-KRWDZBQOSA-N 382.504 4.227 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)NCc2cn3ccccc3n2)cc1C 25323985 DPHBPMMFISGOCJ-UHFFFAOYSA-N 388.496 4.427 0 40 GIAB Cc1nc2c(cc(OS(=O)(=O)c3c(C)noc3C)c3ccsc32)s1 25649425 AVOJQDCJJRVJGB-UHFFFAOYSA-N 380.472 4.192 0 40 GIAB CC(C)=CC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 27811926 VPDNQHYTACADGT-ZSOIEALJSA-N 399.299 4.112 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)cc1C 28290965 LKGYQGGIDORKRX-JOCHJYFZSA-N 382.548 4.399 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNCc1cccc(Cn2ccnc2C)c1 30902717 BNKHOURHKXGTSI-UHFFFAOYSA-N 399.542 4.391 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(OC)c2OC)cc1 31821073 USEMLXWWEJLFFC-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB CC1CCN(C(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)CC1 32658434 XLTXXDDXOTYOLH-UHFFFAOYSA-N 394.540 4.240 0 40 GIAB O=c1[nH]c(CSC[C@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c12 32778773 LSDZFSNBYISTGG-CYBMUJFWSA-N 376.478 4.203 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)CCCc2nc(-c3ccccc3)no2)no1 32925893 NLSHOFZGHYQFDI-UHFFFAOYSA-N 389.415 4.056 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(-c2nc3cnccc3o2)c(O)c1 36366472 PAWSJMFPQITZHA-UHFFFAOYSA-N 395.802 4.266 0 40 GIAB O=C(NCc1ccnc(Oc2ccccc2)c1)c1c[nH]nc1-c1ccc(F)cc1 40110567 SQQZYYHVSURMEH-UHFFFAOYSA-N 388.402 4.333 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1 40117387 JSSSVWXOYCCAFD-HSZRJFAPSA-N 399.462 4.463 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCO[C@@H](c2ccc(F)cc2)C1 43192513 YSUACRGBWWEARB-MRXNPFEDSA-N 384.329 4.330 0 40 GIAB C[C@H](CNC(=O)N1CCC(c2nc3ccccc3o2)CC1)N(C)c1ccccc1 46343531 YBTKJDYLLRIXHI-QGZVFWFLSA-N 392.503 4.242 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl 54363105 JFDBWCUIGCVGSW-TVQRCGJNSA-N 380.735 4.268 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cc1OC 57413553 ROSZKUSRUXYDDF-GFCCVEGCSA-N 385.851 4.238 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)cc1F 57486594 ORRIDDDROYDFTB-UHFFFAOYSA-N 398.344 4.261 0 40 GIAB CC(C)[C@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1nc2ccccc2[nH]1 57818235 JAPHRPZTELSGFW-FQEVSTJZSA-N 389.459 4.059 0 40 GIAB CCc1ncc(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)s1 65052164 GPTUAJOTMFQWJJ-UHFFFAOYSA-N 395.513 4.482 0 40 GIAB CC(C)c1ccc(C[S@@](=O)CC(=O)Nc2ccccc2Br)cc1 66296637 HDYDQOORYPZADO-QHCPKHFHSA-N 394.334 4.460 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)N[C@H](C)c2ccccc2C(F)(F)F)c1 66391098 LYHLKSJHYPDFGK-CHWSQXEVSA-N 393.409 4.342 0 40 GIAB O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1F 66447651 GUFLOTAKONTVTP-UHFFFAOYSA-N 377.394 4.293 0 40 GIAB O=c1c2sccc2n(Cc2ccccc2F)c(=O)n1-c1ccc(Cl)cc1 67258341 VIHQFORXJBXBKW-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)N1CCC(CCc2ccc(OC)cc2)CC1 89274721 BZXQCNRARQXBOY-NDEPHWFRSA-N 399.556 4.308 0 40 GIAB CC(C)(C)c1ccc(NC(=O)N2CC[C@@H](S(=O)(=O)c3ccccc3)C2)cc1 96025418 CMBNSNPZOFGRLH-LJQANCHMSA-N 386.517 4.064 0 40 GIAB C[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 96191612 LTGGJOMSBHUQTI-UZSYQUHHSA-N 383.875 4.080 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@@H]3C2=O)cc1 97954477 NTWYOLBMNRGCRN-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB OCCCc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(F)cc1)N2 100708098 CKOFKMAZXOMNFP-SFHVURJKSA-N 384.842 4.052 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 103032060 NCOWYKHETBVKAR-XLSPSMHOSA-N 392.565 4.164 0 40 GIAB O=C1O[C@@]2(CCCN(C(=O)CCc3ccc(Cl)c(F)c3)C2)c2ccccc21 207986373 QSFRUWKSKYHRTE-OAQYLSRUSA-N 387.838 4.100 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 222710593 RSSZGAZJPVSXJU-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223505973 KATXQCSQRTTZKL-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CCN(CCNC(=O)c1cc(Br)ccc1Cl)c1ccccc1 225075569 UYOYSZSAWKSQSP-UHFFFAOYSA-N 381.701 4.359 0 40 GIAB CCOc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 225091406 ZBFUQEZRVSSYFZ-HKWRFOASSA-N 390.439 4.396 0 40 GIAB CC(C)[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 225185221 ZDTQGVVEOHHMMS-AOMKIAJQSA-N 382.529 4.235 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 225315958 NNLPKBIEQZEQIU-UHFFFAOYSA-N 380.488 4.283 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 225488896 PBDJVIRAKFSZOB-SIKLNZKXSA-N 396.531 4.096 0 40 GIAB O=S(=O)(NCc1ccnc(-c2cccs2)c1)c1ccc(F)c(Cl)c1 225653044 KDDWZLRMPRUQSF-UHFFFAOYSA-N 382.869 4.081 0 40 GIAB COc1ccc(NC(=O)C(C)(C)Sc2ccccc2)cc1C(=O)N1CCCC1 225960168 FJOUXPNLMFIAGN-UHFFFAOYSA-N 398.528 4.441 0 40 GIAB CCCCc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257230453 GCKXHKIAXNKFCF-HXUWFJFHSA-N 396.466 4.448 0 40 GIAB CC(C)C(=O)N1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257243021 IFFAFOQGKZVDEH-IBGZPJMESA-N 392.421 4.247 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257247107 IXMYZLAHAKFULF-OAHLLOKOSA-N 385.464 4.189 0 40 GIAB Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)sc1-c1cccc(Cl)c1 523955300 HCTPHKUWJAEOJJ-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB O=C(Nc1cccc(CNC(=O)[C@@H]2CC[C@@H]2c2ccc(F)cc2)c1)C1CCC1 527885004 WVPYFNMGLJKSKB-NHCUHLMSSA-N 380.463 4.374 0 40 GIAB O=C1C[C@H]2[C@H](CCN2C(=O)OC2CCCC2)N1Cc1c(Cl)cccc1Cl 585109054 QICHZQDEWOGXJP-IRXDYDNUSA-N 397.302 4.248 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cn1)c1ccn(C2CCOCC2)n1 606444806 YSKXPQULHMPTAH-UHFFFAOYSA-N 398.850 4.328 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1cc(C)nn1-c1cccc(Cl)c1)c1ccccc1 670978064 JQWVHFGBUZMQQQ-IBGZPJMESA-N 396.878 4.040 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1csc2ccccc12 1655975072 FAVAXZXRRGFOCJ-GOSISDBHSA-N 383.494 4.066 0 40 GIAB Cn1nc(-c2cccs2)cc1CNC(=O)Nc1cccc(C(F)(F)F)c1 1775966678 TWWAOMHLJWCMSG-UHFFFAOYSA-N 380.395 4.489 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)o1)c1ccccc1C(F)(F)F 1775967486 TTZNCFWDBNJIKD-CYBMUJFWSA-N 381.375 4.490 0 40 GIAB OC1(CN2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)CCCC1 2087061341 FOJXCACSHMWPDR-UHFFFAOYSA-N 388.515 4.176 0 40 GIAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Cl)c1 641150 FWYZQKMSTMBJBQ-SFHVURJKSA-N 385.851 4.005 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cc2cc(Br)ccc2oc1=O 783462 LEUPMWKVINRUIS-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 833317 MQHUXDNLCAKIBU-INIZCTEOSA-N 399.497 4.140 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)C1 1329561 JBBAIMLFVVRRNJ-GASCZTMLSA-N 380.517 4.222 0 40 GIAB CCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)cc1 1915526 PDINCBXHCXDOJC-UHFFFAOYSA-N 399.472 4.487 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccccc2OC)c2nc3ccccc3nc12 2412981 RORXFYPHNMETFS-ZDUSSCGKSA-N 390.443 4.120 0 40 GIAB Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 3241824 BTSZMBWZOZCXGR-UHFFFAOYSA-N 394.496 4.096 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@@H](C)C(=O)NCCOC(=O)[C@H](CC)CCCC 4428346 XPCZYYMXPSFVJU-KSZLIROESA-N 385.545 4.010 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)NC12CC3CC(CC(C3)C1)C2 4624114 VLHPFDXLZJLPNW-UHFFFAOYSA-N 389.927 4.267 0 40 GIAB Cc1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C 4662011 KEMMRMUCHDKCQI-UHFFFAOYSA-N 379.504 4.029 0 40 GIAB CCOc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C(C)C 4744818 DPDQXNMMIARCBQ-UHFFFAOYSA-N 396.597 4.105 0 40 GIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCc2ccccc2Cl)n1C 4777264 SRCRIOUAXMHPAZ-CYBMUJFWSA-N 386.908 4.252 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)c1C 4815928 MHQZHCPRSJYSNO-INIZCTEOSA-N 398.532 4.194 0 40 GIAB CC1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 4847722 FMNPOIVANULNOZ-HXUWFJFHSA-N 399.901 4.335 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(C)c1 4852074 KFOMJTGDTBTQNZ-AWEZNQCLSA-N 384.505 4.151 0 40 GIAB COc1ccc(C2=C(C)C[C@H]3c4cc(OC)c(OC)cc4CCN3C2)cc1OC 4972679 WMNVBKJMCIEITE-FQEVSTJZSA-N 395.499 4.498 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 5100941 MANDNYIIYXDBCE-IDISGSTGSA-N 390.464 4.230 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2 5136228 NKHSXDPPGQNSTD-UHFFFAOYSA-N 394.402 4.029 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4C)c(=O)c23)s1 5351922 POYGLDFIYXCLGM-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 5404328 UMGOJPUWDDRYEI-UHFFFAOYSA-N 390.439 4.340 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)[nH]c2c1 5691459 ZDUFCNJVMQIHDX-UHFFFAOYSA-N 391.880 4.354 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1 6558690 BTIYCDMAQYFWSO-QKMFHXBFSA-N 392.430 4.196 0 40 GIAB CCOc1ccc(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)c(OCC)c1 6961780 PHDSNUOWOSTLIY-IBGZPJMESA-N 385.485 4.291 0 40 GIAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@@H]1c1nc2ccccc2s1 7217396 HMFMZQWQGXAHQW-OAHLLOKOSA-N 380.441 4.100 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(F)(F)F 7806560 BFKYYYZTASHXQD-AWEZNQCLSA-N 398.450 4.387 0 40 GIAB C[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N1CCCCCC1 7853326 OEMNYVNJRKRCHO-GFCCVEGCSA-N 380.514 4.304 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)c1ccc(OC(F)F)c(OC)c1 7946032 LRSUKUFCGNXYIC-UHFFFAOYSA-N 392.446 4.068 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(-n2cnc3ccccc3c2=O)cc1 8132981 MBYYMPVEVMDUAL-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 8156529 PSNSVFBNWKECML-LJQANCHMSA-N 395.890 4.161 0 40 GIAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 8202124 UCACIZWHDJCLNE-FOCLMDBBSA-N 384.501 4.162 0 40 GIAB CCN1C(=O)/C(=C\c2ccc(C)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 8363722 ASZPDDJXXDABEM-DLTWUOELSA-N 380.469 4.406 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1 8675051 HRDUECNTOGJSPI-UHFFFAOYSA-N 391.427 4.062 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)NC1CCCCCC1 9255704 KQSQVHZTJQRIKO-UHFFFAOYSA-N 385.430 4.187 0 40 GIAB Fc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCC6)n[nH]2)cc1 9636207 LDIWLLQJQZGJKW-UHFFFAOYSA-N 376.420 4.024 0 40 GIAB COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(C)c3)cs2)cc1OC 10552392 WVLHQOGKVCRTRX-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB Clc1cc2c(c(CSc3nc(Cc4cccs4)n[nH]3)c1)OCOC2 11601431 ZYYGPMUQPLNQFL-UHFFFAOYSA-N 379.894 4.269 0 40 GIAB COc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1C 12143808 KBDDBMVTEKFELL-LJQANCHMSA-N 391.471 4.207 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccc2ncccc12 12409347 POUQTWLMHGCQHA-UHFFFAOYSA-N 388.423 4.230 0 40 GIAB biogenic O=S(=O)(c1ccc(Nc2cccc(Nc3ccccc3)c2)nc1)N1CCCC1 12558356 RUZAHTFRKRQCTQ-UHFFFAOYSA-N 394.500 4.353 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)ccc21 12596857 CIBIYAKULGEJIC-LBPRGKRZSA-N 391.393 4.054 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCCC[C@@H]1c1nc2ccccc2s1 12784568 VQGQQKSMCWJLIP-MRXNPFEDSA-N 376.478 4.351 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc2ccccc2c1 12823646 LIFBKLMTNLNJMT-KRWDZBQOSA-N 387.483 4.036 0 40 GIAB O=C1Cc2cc(-c3csc(NCCc4cccs4)n3)cc3c2N1CCC3 12845011 IWFBMFWBUTZRQB-UHFFFAOYSA-N 381.526 4.362 0 40 GIAB O=C(COc1cccc(F)c1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 12912028 DBTVUMMUFPPQJB-UHFFFAOYSA-N 379.391 4.487 0 40 GIAB COC(=O)c1ccc(OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1 12952647 PZEMCZIRQJWNRI-UHFFFAOYSA-N 391.383 4.066 0 40 GIAB CCOc1ccc2nc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c2c1 12970399 HGMJLWGCHBNARM-UHFFFAOYSA-N 375.881 4.024 0 40 GIAB COc1ccc(C(=O)N2N=C(c3ccco3)C[C@H]2c2ccc3nccnc3c2)cc1 12981267 GJZBCINZOUQUEZ-NRFANRHFSA-N 398.422 4.223 0 40 GIAB CN(Cc1cc2cccc3c2n(c1=O)CCC3)C(=S)Nc1ccccc1Cl 13655176 JHAPZKJGUISXJI-UHFFFAOYSA-N 397.931 4.430 0 40 GIAB CCOc1cc(/C=C2\SC(Nc3ccc(OC)cc3)=NC2=O)ccc1OC 16440289 OOHWXMPXTSKIRT-PDGQHHTCSA-N 384.457 4.185 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)NCCc2ccc(C(C)C)cc2)c1 18011255 MEKBTZBLUBAVKC-UHFFFAOYSA-N 394.544 4.025 0 40 GIAB Cc1cccc(C2(O)CCN(CC3CCN(Cc4ccccc4)CC3)CC2)c1 19234506 HTAANBOKQOGXRO-UHFFFAOYSA-N 378.560 4.191 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cc(-c3ccncc3)c3cnccc3n2)cc1 19458730 YTOZQPONCUXOBX-HNNXBMFYSA-N 384.439 4.191 0 40 GIAB COc1ccccc1OCc1cc([C@H]2CCN(C(=O)CCC3CCCC3)C2)n[nH]1 19704580 VGDAPTUZDHCNES-SFHVURJKSA-N 397.519 4.284 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3)nnc2c1-c1ccc(F)cc1 20672720 HTSHJFYRYYCLPI-UHFFFAOYSA-N 389.434 4.362 0 40 GIAB Cc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1 20737286 FVZHGDIMIWASAV-HXUWFJFHSA-N 383.879 4.078 0 40 GIAB C[C@@H](Sc1nnc(N)s1)C(=O)N1c2ccccc2Sc2ccccc21 22737547 WSTFRVHNXQZFHH-SNVBAGLBSA-N 386.527 4.430 0 40 GIAB O=C(C[C@@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccccc1F 23382351 SUOLUOKUXBZCIK-LJQANCHMSA-N 392.434 4.035 0 40 GIAB C1CCC(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 23844542 XNXJUXSRPWXWPX-UHFFFAOYSA-N 386.565 4.147 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cccc(NC(=O)c2cccs2)c1 24033699 ZNBRLXSNSYSEDK-ORAYPTAESA-N 394.452 4.167 0 40 GIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1COc1ccccc1 24663633 BYGHSRXKBFDAEN-HXUWFJFHSA-N 389.451 4.178 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)c2ccc(F)cc2Br)c1 25280587 ACAMYWAEERXRTH-UHFFFAOYSA-N 389.228 4.119 0 40 GIAB COP(=O)(OC)[C@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 26962865 FRZOXQYMIDRPRJ-JTQLQIEISA-N 395.006 4.252 0 40 GIAB O[C@@]1(c2ccc(F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 27525080 ZWRMZSPSNKUCRY-HXUWFJFHSA-N 393.404 4.495 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)[C@@H]1CCCc2ccccc21 29975715 HXGQYNFXXPMENI-GOSISDBHSA-N 396.491 4.439 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(N2CCCC2)nc1 30299982 MKAVAIKDYBWQJW-CYBMUJFWSA-N 394.302 4.072 0 40 GIAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCCN(C(=O)C2CCCC2)CC1 30650199 AEQGUTVIBGJGJB-UHFFFAOYSA-N 392.499 4.344 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)Oc1ccccc1C(C)C 30855455 HCMDTWTUHMCOMT-QGZVFWFLSA-N 377.488 4.388 0 40 GIAB CN1CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)[C@H](c2ccccc2)C1 30997433 SBXPLQQMJFMXDD-FQEVSTJZSA-N 395.503 4.007 0 40 GIAB CCN(C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccccc1 32369582 CVLPINNQIBNMJN-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)c2ccccc2C(F)(F)F)CC1 32678891 CJXPNYFZBMTGPJ-UHFFFAOYSA-N 377.410 4.100 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 32744916 ZDKVPNOQJBBTJK-IBGZPJMESA-N 396.512 4.497 0 40 GIAB NC(=O)c1cccc(CN(CCOc2ccccc2F)Cc2ccccc2)c1 40149550 IHHKHDBDZMNWJA-UHFFFAOYSA-N 378.447 4.006 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)C1 40160570 LRYQNURAOMUJAW-QGZVFWFLSA-N 398.528 4.265 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccccc2OC)c(OC)c1 40287783 KFVIPJRRYAKFEV-OAHLLOKOSA-N 379.416 4.022 0 40 GIAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC([C@H](O)c2ccccc2)CC1 45438782 SBYLIIPRGWZYMP-RCCFBDPRSA-N 384.442 4.263 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 45621553 ORRPXKZMICSMGJ-LJQANCHMSA-N 395.547 4.276 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)NC1CCN(Cc2ccncc2)CC1 47323902 APAHZCGCZBQZFP-UHFFFAOYSA-N 379.291 4.175 0 40 GIAB O=C(c1cnccn1)N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1 48353643 UTKDOMCZTYUHRG-UHFFFAOYSA-N 392.406 4.125 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)c(NC(=O)c3ccoc3C)c2)cc1 48354272 ZDTACWNISRYMAI-UHFFFAOYSA-N 388.420 4.089 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)c2sccc2-c2ccccc2)cc1 48374422 LOBOEZVOCCSPJX-UHFFFAOYSA-N 386.498 4.429 0 40 GIAB COc1ccc(C(=O)Nc2c(Cl)ccc3nsnc23)cc1Br 57315667 FYYZYFDCISMYNX-UHFFFAOYSA-N 398.669 4.368 0 40 GIAB Clc1ccc(CN2CCC(NCc3ccc(-n4ccnc4)cc3)CC2)cc1 57995282 VGNRWEDMGGEXRK-UHFFFAOYSA-N 380.923 4.280 0 40 GIAB CSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccccc1 65329823 SKIREPLREAQIHR-UHFFFAOYSA-N 384.549 4.085 0 40 GIAB O=C(Cc1cccnc1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 72349395 GUHIRTGWHPYFRU-UHFFFAOYSA-N 389.474 4.155 0 40 GIAB CCCOc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1OCCC 72414202 SAIIIFGLAGWZTG-INIZCTEOSA-N 389.517 4.404 0 40 GIAB O=C(CCc1nnc(-c2ccsc2)o1)N(CC(F)F)c1ccccc1F 79071879 GEETUGAKUYMUFL-UHFFFAOYSA-N 381.379 4.168 0 40 GIAB COc1cc(CCC(=O)Nc2cccc3c2ccn3Cc2ccccc2)on1 79464420 GEXAAOPNSWABGV-UHFFFAOYSA-N 375.428 4.258 0 40 GIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSC2CCCCC2)c2ccccc2N1 84582969 NSUQHBZDAJGPGI-HNNXBMFYSA-N 386.439 4.359 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2ccc(O)c(Cl)c2)S1 95480305 PZAAIAUIYWPBAE-OAHLLOKOSA-N 379.869 4.185 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCC(Oc2ccc(Cl)cn2)CC1 96096909 IHIWABFZOQTQHW-UHFFFAOYSA-N 396.874 4.337 0 40 GIAB CC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)C1 96103425 HDMFGCLMBNXPDJ-FQEVSTJZSA-N 399.556 4.023 0 40 GIAB CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1cccc(Cl)c1 98066027 GWONRLIOJMWUTB-UHFFFAOYSA-N 377.853 4.290 0 40 GIAB CC(=O)Oc1ccc(CCN(C)[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1OC(C)=O 104188888 IUUZLIUTMGTTJB-HARLFGEKSA-N 387.520 4.226 0 40 GIAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(-c2ccccc2)nc1C 106925864 JJOMMCFBLRFWTL-YYWHXJBOSA-N 378.472 4.003 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 113967387 BTRMEXFVDWPUDK-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219340341 AXOWJXXVSSYRBA-GOSISDBHSA-N 380.435 4.494 0 40 GIAB COc1cc(NC(=O)c2cnc(-c3cccc(F)c3)nc2)c(OC)cc1Cl 222626580 IOCIHADJHNHPPR-UHFFFAOYSA-N 387.798 4.206 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 222678863 MZYIYAUOFPBYOK-IBGZPJMESA-N 380.532 4.260 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224740052 QTHLSEDXEOCVMG-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COC(=O)c1ccc(Cl)c(N(C)S(=O)(=O)c2ccc3ccccc3c2)c1 225064161 KVPZYSNDEYDMIW-UHFFFAOYSA-N 389.860 4.105 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225137805 WQCFZMXPCSAXGM-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225527516 YZTQZNODZHPDGJ-FQEVSTJZSA-N 380.532 4.178 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)c(C)c1 225742198 JVBMZUAIXOSFBH-UHFFFAOYSA-N 399.288 4.328 0 40 GIAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(F)cc2)n1 225950981 LFNSHYCYAUACPT-GFCCVEGCSA-N 393.919 4.135 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 226354653 VLOWVRQPRGJXIH-UHFFFAOYSA-N 397.283 4.381 0 40 GIAB CCOc1cc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)ccc1OC(F)F 257328247 XEVABUBOLNIWAG-BVIKNXMNSA-N 383.435 4.212 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(C)C 408678119 FVCKEYUVZOHJMQ-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC(C)C)nc2ccccc21 408692280 JAJZPSXHRFEDHD-UHFFFAOYSA-N 397.500 4.352 0 40 GIAB COCc1nc(CNC(=O)N2CCC(c3ccc(Cl)cc3)CC2)cs1 516824787 UHOLGVZJUQBXMU-UHFFFAOYSA-N 379.913 4.032 0 40 GIAB C[C@@H]1CN(C)C[C@H](c2nc(-c3ccc(Oc4ccc(F)c(F)c4)cc3)no2)O1 527544906 NATHGPPWJFANCI-KZULUSFZSA-N 387.386 4.199 0 40 GIAB COc1cccc2c1[C@H](C(=O)N1CCOc3ccc(C(F)(F)F)cc31)CC2 560297221 SHGXUFZKNMHEIX-CQSZACIVSA-N 377.362 4.169 0 40 GIAB CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C)ccc21 575473010 VRKZHYIGFNCSIM-UHFFFAOYSA-N 389.543 4.346 0 40 GIAB CCCCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1CCCC1)C2 585106606 CRMDKJGZEOTPIZ-QHCPKHFHSA-N 378.520 4.110 0 40 GIAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(C(=O)O)cc4)[C@@H]3C[C@@H]21 585262344 QEDKHBLWNYTBFC-YUVXSKOASA-N 393.483 4.277 0 40 GIAB Fc1ccc(OCc2nn3c(CSCc4ccccc4)nnc3s2)cc1 1501039886 HVZXNMBGHLEIIG-UHFFFAOYSA-N 386.477 4.337 0 40 GIAB COC(=O)c1ccccc1NC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 682507 CZLZWPYOWRTPSO-MRXNPFEDSA-N 387.435 4.446 0 40 GIAB Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1 955635 BRJFYJJNEULYDU-UHFFFAOYSA-N 376.437 4.180 0 40 GIAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 2396761 ZWSBTWNCXIMKEJ-SBUREZEXSA-N 398.237 4.146 0 40 GIAB CC(C)(C)n1nc2c(c1NC(=O)c1cccc(Br)c1)CSC2 2474931 NJLJMUPIIUFUIT-UHFFFAOYSA-N 380.311 4.400 0 40 GIAB FC(F)(F)c1ccc(N2CCOCC2)c(NC(=S)NCc2ccccc2)c1 2532756 VJLPISLRNCYMPN-UHFFFAOYSA-N 395.450 4.029 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cccc(COc2ccc(Cl)cc2Cl)c1 2752842 ZOHSRCDESNJPSC-MRXNPFEDSA-N 380.271 4.481 0 40 GIAB Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CC(F)(F)F 3493851 HVUIETMYVJAWQW-UHFFFAOYSA-N 379.334 4.035 0 40 GIAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1O)oc1ccccc12 3512488 PBTLVKCGMFEQAK-UHFFFAOYSA-N 391.379 4.096 0 40 GIAB Cc1ccc2c(COC(=O)c3c(-c4ccccc4)noc3C)cc(=O)oc2c1 3518197 CILHHODVIXGVNT-UHFFFAOYSA-N 375.380 4.422 0 40 GIAB Cc1cc(Cl)cc2c1NC(=O)[C@]2(O)[C@H](C(=O)c1ccccc1)c1ccccc1 3589586 JMXWDYGKEGMKQH-WMZHIEFXSA-N 391.854 4.455 0 40 GIAB COc1cccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)c1 3620659 IQXLGPJUBXWUMC-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCN=C1SCc1cccc(F)c1 4119900 BXWXAATUMDNNQA-UHFFFAOYSA-N 394.471 4.489 0 40 GIAB Cc1cccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1 4329722 IRSDNPBVKRJRRS-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccccc1 4666730 JPVKVTIZRRHAOX-LJQANCHMSA-N 394.438 4.213 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)cc1 4930903 GABXLBGCGFXPBN-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(NCc2ccccc2)s1 4997396 UNQYKZPYXURNST-HNNXBMFYSA-N 376.551 4.033 0 40 GIAB Cc1ccc([S@](=O)N(OCc2ccccc2)[S@@](=O)c2ccc(C)cc2)cc1 5190999 QKWWCEWGWIDZJS-KAYWLYCHSA-N 399.537 4.483 0 40 GIAB C[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)Nc1ccccc1F 6099323 QRSNRZDPKMXBLR-MRVPVSSYSA-N 385.251 4.295 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)cc1C 6215859 GNYKQATVWKWUQO-UHFFFAOYSA-N 389.473 4.400 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C(C)C)c3ccccc32)cc1 6327662 BAHDLTAMAYKOIO-UHFFFAOYSA-N 392.455 4.295 0 40 GIAB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(C)o1 6356079 ASFUFVFJWHOANR-KKBVUKDESA-N 388.265 4.456 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1CCCO 6366401 LPCAAXFDWVFYDE-UHFFFAOYSA-N 395.311 4.378 0 40 GIAB CCCCn1nc(C(=O)N2CCC[C@H]2c2cccs2)c2ccccc2c1=O 6849999 KWLCHZWSQRKYNN-KRWDZBQOSA-N 381.501 4.235 0 40 GIAB CCOP(=O)(OCC)[C@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl 6881560 CLGGSFHPJXVUFP-JTQLQIEISA-N 394.644 4.440 0 40 GIAB Cc1cccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(F)cc2)c1 8476888 SGWKAWUDSPOZEH-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB Cc1cccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(F)cc2)c1 8476894 WXHKONFVDFUMDP-UHFFFAOYSA-N 378.451 4.444 0 40 GIAB CC(C)CNC(=O)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9100925 VQBOLTFZNUNKQO-UHFFFAOYSA-N 399.441 4.174 0 40 GIAB CCCc1ccc([C@@H](NCC(=O)Nc2cccc(C(=O)NCC)c2)C(C)C)cc1 9314520 MDSWVJXOJRRTGQ-QHCPKHFHSA-N 395.547 4.314 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)/C=C/c1ccco1)CC2 9389644 IQFIEAQRFJHZMC-NFPSEPLVSA-N 389.451 4.484 0 40 GIAB CC(C)COc1ccc(C(=O)OCC(=O)Nc2cccc3ncccc23)cc1 9482972 NWKDVVMPFRYHNR-UHFFFAOYSA-N 378.428 4.065 0 40 GIAB COc1ccc(-n2ccnc(SCc3cccc(Cl)c3)c2=O)cc1OC 9761364 KJIRJHJWTOIRDS-UHFFFAOYSA-N 388.876 4.195 0 40 GIAB CCOc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 10213666 XRVVEPZALHUQQB-UHFFFAOYSA-N 376.464 4.358 0 40 GIAB O=C(CNc1ccc(F)c(F)c1F)N[C@H](c1ccccc1)c1cccs1 11041665 RAQUWBPFEZVTFF-LJQANCHMSA-N 376.403 4.483 0 40 GIAB O=C(NCc1nc2ccccc2n1CCOc1ccccc1Cl)c1ccco1 11692471 WYMMWUNOSGZGNA-UHFFFAOYSA-N 395.846 4.292 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc4nccnc4c3)C2)cc1 12420808 SJHHXTSQGLYYOD-OAQYLSRUSA-N 398.422 4.223 0 40 GIAB CCN(CC)c1ccc(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1 12562138 PGCINIAVHRHWDK-UHFFFAOYSA-N 387.534 4.154 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1 12732664 YTAZHJXZLZPFEG-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB O=C(CCC(=O)c1cccs1)NCCC(=O)Nc1cc(Cl)cc(Cl)c1 12740585 WEVAFTJYLGFIDO-UHFFFAOYSA-N 399.299 4.163 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3cccc(NC(C)=O)c3)cs2)c1OC 12821673 BEDLFCDSOSCINP-UHFFFAOYSA-N 397.456 4.038 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3cc(C)sc3C)cs2)c1C 12852037 JJWPNXIARKZUSZ-UHFFFAOYSA-N 389.502 4.472 0 40 GIAB COc1ccccc1CN(C)[C@@H](C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 12855740 JOZDNKLHFDOQJQ-ZDUSSCGKSA-N 395.484 4.446 0 40 GIAB CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nc2ccsc2c1=O 12874525 XYJGBODKHRXHNX-UHFFFAOYSA-N 398.509 4.493 0 40 GIAB COc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](C)C2CC2)cc1 13007637 ONSGHGPOWGKWFT-HNNXBMFYSA-N 399.487 4.162 0 40 GIAB Cc1cccc(NC(=O)[C@@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c1C 13578881 PIBVHOZQZXTRSM-SFHVURJKSA-N 389.484 4.442 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccccc2)on1 15859712 KCDLKPNRXWTKQN-NRFANRHFSA-N 375.472 4.299 0 40 GIAB Cc1ccc(C(=O)Nc2cc3c(cc2[C@H](O)c2ccccc2)OCCO3)cc1 18210722 VTNBGEAGFPCCFJ-JOCHJYFZSA-N 375.424 4.100 0 40 GIAB CC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3F)CC[C@H]21 19086088 JUABITSDTYDENQ-MQSCRBSSSA-N 398.497 4.437 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@H]2CCCN(Cc3ccc(F)cc3)C2)no1 19334033 KSLAQNICOORWBZ-KRWDZBQOSA-N 385.483 4.256 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)NC)C1 19501220 DZWBOFYVVFNQEY-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3nc4c(s3)C[C@H](C(C)(C)C)CC4)on2)cnn1C 19554274 KPSBVRUOVMKPEC-GFCCVEGCSA-N 399.520 4.243 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703663 HHSGGCIQZXYFFY-HXUWFJFHSA-N 397.425 4.287 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1-n1ccnc1 20108282 AWKCPVAIEICVQL-QGZVFWFLSA-N 377.488 4.254 0 40 GIAB COc1ccc(/C=C/C(=O)NCCSCc2cccc(Cl)c2)cc1OC 20240119 QBDOSGWBAAWKRT-VQHVLOKHSA-N 391.920 4.420 0 40 GIAB CCCn1nnnc1COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 22133123 IDLJOGKNAFXKKV-UHFFFAOYSA-N 396.834 4.089 0 40 GIAB COc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1OC 22480537 PDCAZCWGPBUYOR-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)Cc1c(C)nn(-c2ccccc2)c1C 24876209 HSGOVMKSFBOOLO-UHFFFAOYSA-N 375.472 4.020 0 40 GIAB Cc1cc(CN(C)C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)no1 25138601 FJDIXBHDHVVRTE-UHFFFAOYSA-N 398.772 4.113 0 40 GIAB Cn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)cn1 25310397 GVXARWFNRXGTRG-UHFFFAOYSA-N 376.247 4.042 0 40 GIAB CCCC[C@@H](CC)CNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 26179009 BWXMFMJBDGZCCJ-QGZVFWFLSA-N 377.504 4.076 0 40 GIAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1F)n1cc(Br)cn1 28224177 DBYQBAAAFFKSGW-ZETCQYMHSA-N 380.139 4.003 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)OCc3csc(-c4ccccc4)n3)CC2=O)cc1 28808332 ZDNNCBIQAZRLPK-KRWDZBQOSA-N 392.480 4.215 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)NCC(=O)Nc1ccc(F)c(F)c1 31408658 IQYDLEATUJXZOI-UHFFFAOYSA-N 394.377 4.162 0 40 GIAB COc1ccc(CCC(=O)NCCSCc2ccc(Cl)cc2)cc1OC 32340229 WPKUXEDOYZLMPX-UHFFFAOYSA-N 393.936 4.339 0 40 GIAB COc1ccc(N2C(=O)N[C@@H](c3cccs3)C(C(=O)OC(C)C)=C2C)cc1 32665954 VXZYYKCMCOEVEZ-SFHVURJKSA-N 386.473 4.253 0 40 GIAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCc3ccccc32)N2CCCCC2)cc1 32759023 PAVHRJCDVRXTBY-BJKOFHAPSA-N 392.543 4.459 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)Cc3cccs3)n2)c(F)c1 32804068 VDAAEZWMKDNKSJ-UHFFFAOYSA-N 389.477 4.015 0 40 GIAB O=C(CCc1ccco1)NCCSc1ncc(C(F)(F)F)cc1Cl 32820901 OYCSFJWYQZUZDA-UHFFFAOYSA-N 378.803 4.188 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccnc3N3CCCC3)c12 32931721 HUCVFSPQESTKQW-UHFFFAOYSA-N 389.415 4.039 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 32986484 UTKOVTGJSFJTJY-UOSJIABYSA-N 386.561 4.133 0 40 GIAB O=c1ccn(-c2ccc(Cl)cc2)nc1-c1nc(-c2ccc(Cl)cc2)no1 33300472 GQIOUXGYWQXFJW-UHFFFAOYSA-N 385.210 4.256 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cccc3ccccc23)cc1 35289395 PQYSODCKLSHPOH-OAQYLSRUSA-N 389.455 4.483 0 40 GIAB COc1cc2c(cc1O)CCN(CC(=O)c1c(C)[nH]c3cc(C)ccc13)[C@@H]2C 35485217 YEZQZZGUJGBHGX-OAHLLOKOSA-N 378.472 4.301 0 40 GIAB biogenic CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 40073908 UEMBNICLBSRFBP-HUUCEWRRSA-N 380.941 4.030 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 40106660 YYHBKLXNHGKOPZ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)c1nccn1Cc1ccccc1 40154948 WCMIVGRHGUIQEK-XMHGGMMESA-N 392.455 4.052 0 40 GIAB Cc1nnc(NC(=O)Cn2ccc3ccc(OCc4ccccc4)cc32)s1 40283313 BVMKQTIKNODREW-UHFFFAOYSA-N 378.457 4.019 0 40 GIAB Cc1nnc(NC(=O)Cn2ccc3cc(OCc4ccccc4)ccc32)s1 40287913 HNGADJITINQQCJ-UHFFFAOYSA-N 378.457 4.019 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)Nc2cccc(N3CCCC3=O)c2)c1 43847505 MYSKANGFVFOSHY-HXUWFJFHSA-N 379.460 4.191 0 40 GIAB COCc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)c1 48369102 ZCOWRCAURFPVOY-UHFFFAOYSA-N 392.430 4.154 0 40 GIAB CN(CCCOc1cccc(Cl)c1)Cc1nc2c(oc3ccccc32)c(=O)[nH]1 53741479 JLFGWUQKOBTLSQ-UHFFFAOYSA-N 397.862 4.224 0 40 GIAB O=c1[nH]c(Cc2coc(-c3cccs3)n2)nc2sc3c(c12)CCSC3 54753472 WRYUPPKPGZSBRP-UHFFFAOYSA-N 387.511 4.081 0 40 GIAB O=C(Nc1ccc(OCc2cccs2)cc1)N1CCC[C@H](N2CCCC2)C1 58265891 HDDPSOLFOIKJQQ-SFHVURJKSA-N 385.533 4.419 0 40 GIAB Cc1cc(NC(=O)C2(OC(=O)C(c3ccccc3)c3ccccc3)CCC2)no1 65206242 ZAAKTPCMMQWDBQ-UHFFFAOYSA-N 390.439 4.220 0 40 GIAB COc1ccc(C(=O)Cn2nc(-c3ccc(CC(C)C)cc3)ccc2=O)cc1 67206865 MXIKNBPFQHUFNY-UHFFFAOYSA-N 376.456 4.000 0 40 GIAB CCN(CC)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72212934 PTWCOXIZRVEFJG-FQEVSTJZSA-N 387.549 4.152 0 40 GIAB Cc1ccc([C@@H]2CCCC[C@H]2OC(=O)CCS(=O)(=O)C2CCCC2)cc1 72285100 QJZKBSKERWIBHV-VQTJNVASSA-N 378.534 4.312 0 40 GIAB Cc1nc(-c2cccc(F)c2)sc1C(=O)N1CCO[C@@H](c2ccccc2)C1 72404916 CHCXUGZIVBZTAR-GOSISDBHSA-N 382.460 4.471 0 40 GIAB CC(C)CCNC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 82086901 WCYSUGRYSIJLAK-UHFFFAOYSA-N 383.439 4.417 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@@H]3CCCO3)sc2n1 89567512 IBMVXHKUZIYILV-WMZOPIPTSA-N 399.491 4.406 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC(Oc2nc3ccccc3s2)C1 90593986 WJHIIPZXHKWFCK-UHFFFAOYSA-N 393.493 4.323 0 40 GIAB O=C(NCc1cccnc1OC1CCCC1)Nc1cncc(Cl)c1Cl 95996455 AJRMZDPTOXGVIC-UHFFFAOYSA-N 381.263 4.427 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@@H]2CCC(C)(C)C[C@H]2C)cc1C 97011855 WKNULBMHGIEMQR-GDBMZVCRSA-N 381.542 4.093 0 40 GIAB O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccc2noc(-c3ccccc3)c2c1 101491201 ROSVTHFURAMZMI-FZNQNYSPSA-N 378.428 4.116 0 40 GIAB Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 102619108 FORNIPXLEOVJBR-CDHQVMDDSA-N 377.440 4.140 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 104125881 VCKSKXSLPZVRNE-KKUMJFAQSA-N 387.911 4.141 0 40 GIAB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 192553347 FHGRRMYWXJAMLA-UHFFFAOYSA-N 396.531 4.094 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 218923423 FHOAUSRCDFPKKG-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB COc1ccccc1CC(=O)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219326382 WKGRAEVCYMRSLD-LJQANCHMSA-N 377.456 4.223 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 222461404 NPMNOGJCOZNEPN-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB COC(=O)c1cn(C(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c2ccccc12 222615792 WVJWFXJIQDQLKE-QGZVFWFLSA-N 390.483 4.348 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n1Cc1ccccc1 222736447 HYWCCZGDPOFQJR-NHCUHLMSSA-N 376.529 4.151 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1 223407907 IQZASWOQDRWMBD-VQTJNVASSA-N 379.485 4.164 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1Cl 223691891 NZYYKOIJZGMXQH-UHFFFAOYSA-N 397.924 4.003 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224199223 JGJGFVHAUCTZKG-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)CCc2ccccc2)cc1C(C)C 225356647 YJGBRDYCOGRXSR-QGZVFWFLSA-N 375.534 4.427 0 40 GIAB O=C(NCCCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 225539427 KDJPZMRHIUCQRA-FXBPSFAMSA-N 390.508 4.268 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(F)cc2C)c2ccccc2O1 225591562 UMGFUQWVZCEUOH-QGZVFWFLSA-N 377.481 4.495 0 40 GIAB COc1cc(OC)cc(-c2nc3cc(NC(=O)C(F)(F)F)cc(C)c3o2)c1 226272272 JJAQUTMUDXMARO-UHFFFAOYSA-N 380.322 4.321 0 40 GIAB O=C(CSCc1ccccc1)NC[C@@](O)(c1ccsc1)c1cccs1 245053422 OTRNNIGTXDTGEG-LJQANCHMSA-N 389.567 4.095 0 40 GIAB Cc1cccc2sc(NC(=O)c3ccnc(OCC4CCOCC4)c3)nc12 253471778 FRIAKLFTGDWFNA-UHFFFAOYSA-N 383.473 4.057 0 40 GIAB Cc1cccc(N2C[C@H](c3nc(-c4ccc5c(n4)CCCC5)no3)CC2=O)c1C 545773307 BDGUVPJGXWCWBE-QGZVFWFLSA-N 388.471 4.148 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@H]3C[C@@]34CCOC4)n2)cc1 554790431 HNCVKHWCXGCMNX-DYESRHJHSA-N 376.416 4.275 0 40 GIAB O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC[C@@H]1c1ccco1 677765463 NSMNXLLWCPNJCS-HXUWFJFHSA-N 393.487 4.277 0 40 GIAB O=C(Nc1cccc(Cl)c1F)N[C@H](CO)c1cccc(C(F)(F)F)c1 1214264338 XJYZUOBMDOHJMM-CYBMUJFWSA-N 376.737 4.353 0 40 GIAB CC(C)c1nc2sc3c(NCCCCN)ncnc3c2c2c1COC(C)(C)C2 2409685 YDJVNLKDMFFAFX-UHFFFAOYSA-N 399.564 4.365 0 40 GIAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCc2ccccn2)cc1 8073206 QOXMMUOJBCHPHE-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB O=C(N[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21 101197033 FDSJQWJNLQURMJ-NPGVVQFXSA-N 377.440 4.169 0 40 GIAB Cc1occc1-c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1C 3486774 ILOOMUMBMBSXED-UHFFFAOYSA-N 387.852 4.379 0 40 GIAB COC(=O)CCCCCCCCCCNC(=O)c1ccc(OC)c(OC)c1 4615051 UFKNIXPVYDQPIQ-UHFFFAOYSA-N 379.497 4.118 0 40 GIAB Cc1nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cs1 6939159 BCSFZAVYPHJWQB-CYBMUJFWSA-N 378.548 4.243 0 40 GIAB O=C(Cn1ccccc1=O)N(Cc1ccc(-c2ccccc2Cl)s1)C1CC1 32796180 GFDQBMMDPFYGCJ-UHFFFAOYSA-N 398.915 4.421 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccccc2[nH]1 46178494 UAFGDLDWRCFFLE-MRXNPFEDSA-N 389.377 4.324 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C)cc2)cc1 11914160 IDILGYVLWNMJKE-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)OC1CCCC1 682524 HVQABLNKCOUKJE-SECBINFHSA-N 392.087 4.465 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 104124489 HPVPBOWZRFLBIA-QIJLZVCCSA-N 388.939 4.133 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 23150299 JEOMLHODRMZGHH-MLGOLLRUSA-N 398.450 4.399 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 113935880 BEBPFXAVWCHGRQ-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB COc1ccc2cc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c(C)nc2c1 23565201 GNZLRINCOLLFBR-OAHLLOKOSA-N 386.455 4.229 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(OC)c(OC)c1)N2 10156724 LOXIAZDNPUEPJS-QGZVFWFLSA-N 394.500 4.463 0 40 GIAB O=C(CSc1nc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCCO2 10940388 VVCFVYIZCIAUGA-UHFFFAOYSA-N 378.453 4.253 0 40 GIAB COc1ccccc1CNC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 35388540 OYDPIZSEANSODB-HSZRJFAPSA-N 392.524 4.021 0 40 GIAB CC(C)[C@@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1nc2ccccc2[nH]1 57818237 JAPHRPZTELSGFW-HXUWFJFHSA-N 389.459 4.059 0 40 GIAB O=C(/N=c1\[nH]ccn1Cc1ccccc1)c1ccc(C2SCCS2)cc1 47709474 SHDNMCGCJGPFQI-UHFFFAOYSA-N 381.526 4.084 0 40 GIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12 35840412 PHXMXFWOIYFRRU-UHFFFAOYSA-N 387.405 4.192 0 40 GIAB COc1ccc(CC(=O)NC[C@@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27741648 KPQNSBOPTYOMTR-QHCPKHFHSA-N 380.532 4.280 0 40 GIAB COc1cc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1 58381460 OPNCZONUWCXDFH-UHFFFAOYSA-N 381.432 4.257 0 40 GIAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC[C@H]4C)cc1 2303723 OGLFFTQWOAJZFU-LLVKDONJSA-N 382.514 4.132 0 40 GIAB COc1ccc(C(=O)O[C@H](COc2ccc(Cl)cc2)CN2CCCC2)cc1 28580893 JGQQHJZVFWFBFN-FQEVSTJZSA-N 389.879 4.049 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(-c2cccs2)nc2ccccc12 12762857 YTVBJKSRGCZPRY-UHFFFAOYSA-N 398.451 4.191 0 40 GIAB O[C@](Cc1nc(-c2ccccc2)no1)(c1nc2ccccc2s1)C(F)(F)F 12795606 CJGWGYGVYMFEHA-QGZVFWFLSA-N 391.374 4.339 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 12850832 NFRJUVNFBKAFLS-UVBJJODRSA-N 396.413 4.080 0 40 GIAB O=C(Cc1csc(COc2ccc(F)cc2)n1)N1CCCc2ccccc21 12802548 UEIUFAQYMVNUOB-UHFFFAOYSA-N 382.460 4.383 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccc(C)cc2)n1C)c1ccccc1 8312951 HTFJYQVUNFWAHR-LJQANCHMSA-N 394.544 4.492 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 20151977 VZROVHKSBKUHOO-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccc(C)cc3nc21 17015347 NOJLVILHHICGDG-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1 4278757 YLKCEZDDRLMLPK-LJQANCHMSA-N 399.903 4.307 0 40 GIAB COc1cc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)cc1Cl 5266985 XLOUXMICVZSWON-VIFPVBQESA-N 393.896 4.445 0 40 GIAB CCc1cccc(OCC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 6507381 DWBWIUFVTYXRAJ-UHFFFAOYSA-N 395.484 4.348 0 40 GIAB C[C@@H](Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1ccc(N(C)C)cc1 8729061 IESSKONWMUFPPB-CQSZACIVSA-N 387.553 4.113 0 40 GIAB CC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 8759751 BLUQJHNJHQYPLV-NSHDSACASA-N 376.840 4.248 0 40 GIAB Cc1cccc(-c2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c1 19681682 HAAUFJDETRVCDD-UHFFFAOYSA-N 377.517 4.474 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1 84022831 SYAWSKZSWFQJKO-UHFFFAOYSA-N 384.476 4.467 0 40 GIAB Nc1nc(COC(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)nc2ccccc12 72301273 SNNPMQBOSHUKEZ-ZIAGYGMSSA-N 387.361 4.078 0 40 GIAB O=C(COC(=O)[C@H]1C[C@H]1c1ccco1)Nc1c(Cl)cccc1C(F)(F)F 84339076 TWZIRBYMOHIWDT-ZJUUUORDSA-N 387.741 4.237 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(CN(C[C@H]3CCCCO3)C(C)C)cc2)cn1 95461575 REKXJZUENBVLTR-JOCHJYFZSA-N 381.520 4.422 0 40 GIAB O=C(OCc1cccnc1Cl)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95952905 ASQZQBNZIYXVNM-UHFFFAOYSA-N 383.713 4.161 0 40 GIAB CCc1ccc(OCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1 95957471 HCDCFTWAEWKENZ-UHFFFAOYSA-N 386.923 4.062 0 40 GIAB Cc1nc(CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)oc1-c1ccc(Cl)cc1 79058231 NKHLMTWBIKPSFG-NRFANRHFSA-N 395.846 4.271 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(F)c1 408627762 NMIOFOBKUHUHQA-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1 32862972 NHBMUXITUAYFTN-HZPDHXFCSA-N 394.475 4.011 0 40 GIAB O=C(c1csc(-c2cccc3ccccc23)n1)N1CCN2CCCC[C@H]2C1 538698268 IHRPNUOICWEVDA-KRWDZBQOSA-N 377.513 4.274 0 40 GIAB O=C(c1nccs1)C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1 72334829 XJDSHUSAYAPEIP-UHFFFAOYSA-N 399.541 4.197 0 40 GIAB Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)C2CCOCC2)n1 72384275 PYGRQVQTTRKHCA-IBGZPJMESA-N 399.466 4.197 0 40 GIAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)Nc4ccccc4)on3)C2)c1 72352768 BCVGBYLMBUQLPS-SFHVURJKSA-N 391.471 4.315 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Cc1cccc(C(F)(F)F)c1 40005370 CMXIUSUGEITXNA-UHFFFAOYSA-N 387.405 4.151 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1ccncc1 223483898 ZZXSUBWLVOTKPB-SJORKVTESA-N 386.933 4.364 0 40 GIAB O=C(O)c1csc(CN2CCCC[C@@H]2Cc2cccc(Br)c2)n1 568065798 GWYYFELLVAAZRS-CQSZACIVSA-N 395.322 4.201 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 224374562 UWWXWOJEGRADLP-ZWKOTPCHSA-N 385.504 4.478 0 40 GIAB CC(C)(C)c1ccc(C(=O)N2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)cc1 40386354 VUZOUIHFTASTTN-HXUWFJFHSA-N 390.483 4.166 0 40 GIAB O=C(NCCCc1ccc(F)cc1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 44906473 BQSDCLTZGGACHC-LJQANCHMSA-N 388.914 4.440 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225043882 YUCYSAIZCJQLJX-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 223924943 GVOLWKKNERTCIK-NRFANRHFSA-N 394.496 4.369 0 40 GIAB CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 222728251 MHKBTBMRZFYGPB-ROUUACIJSA-N 391.525 4.084 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223275121 FBOGEZKQLVFOAJ-GOSISDBHSA-N 384.495 4.010 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 244359598 XVJYWCNQYJHABW-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB O=S(=O)(c1ccccc1OC(F)F)N1CCC[C@H](c2ccccc2)CC1 589626944 NOVAJMHRGQPVFI-INIZCTEOSA-N 381.444 4.246 0 40 GIAB Cc1nnc(CN(C)C(=O)N[C@H]2CCC[C@@H]2c2cccc(C(F)(F)F)c2)s1 664879333 LKHYSQSOQIYDJT-CABCVRRESA-N 398.454 4.343 0 40 GIAB C[C@@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(c1ccccc1)c1ccccc1 1666206975 VQGTVKONYIFBST-OAHLLOKOSA-N 387.451 4.464 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)N[C@@H](c1ccsc1)c1cccs1 390826490 MKJXFFFQWNBUMN-INIZCTEOSA-N 383.491 4.025 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)C(=O)N(C(C)C)c2ccccc23)c1 585103785 JTBMBVNAJOMWLQ-UHFFFAOYSA-N 376.500 4.232 0 40 GIAB COC(=O)Nc1cccc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1 55515724 VTCIRMWBXXWUTR-VMPITWQZSA-N 384.819 4.489 0 40 GIAB CN(Cc1ccccc1)c1ccccc1NC(=O)N1CCC(N2CCCC2)CC1 69660443 OERDOSFTVMKDOY-UHFFFAOYSA-N 392.547 4.415 0 40 GIAB CCOc1ccccc1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607537 SSJMMDHHXGXPQW-UHFFFAOYSA-N 394.393 4.183 0 40 GIAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cn[nH]c1)CN(Cc1ccccc1)C2 676866725 UEPCKPWKFZKUFH-ZDLGFXPLSA-N 396.450 4.213 0 40 GIAB CC(C)c1nccn1CC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615128857 WKBAHCXVGPWIOF-HSZRJFAPSA-N 398.526 4.196 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 5425590 XUGKMSDVFOJSSA-YPMHNXCESA-N 382.247 4.275 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716124 FPJMCFWYOQMCDG-SFHVURJKSA-N 394.924 4.140 0 40 GIAB Oc1cc(COc2ccc(Cl)cc2Cl)nn1-c1nc2ccccc2[nH]1 14607928 PIDNJJWEIYAWCW-UHFFFAOYSA-N 375.215 4.340 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 15019522 KUXHSXUZEHZBPL-GOEBONIOSA-N 398.532 4.498 0 40 GIAB CCCCc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 17043916 ATRHDTMEYOVUHA-UHFFFAOYSA-N 377.488 4.150 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2Cc2cnn(C)c2C)n1 19690888 UHECHQCAWZMOCI-QHCPKHFHSA-N 378.495 4.499 0 40 GIAB Cc1ccc([C@@]2(O)CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)C2)cc1 19718660 WELDGTPVOXVBRA-JOCHJYFZSA-N 380.875 4.239 0 40 GIAB Cc1ccccc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1C 19817102 JNOOWIRTQSTYDD-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB Cc1cccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1C 7400295 IKEZYTXODACMPF-ZHZULCJRSA-N 385.427 4.187 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O 6478705 IPXFPFFJUITNOA-VXLYETTFSA-N 399.468 4.257 0 40 GIAB COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)c(Cl)c1 85413206 RXLHSZGVKOUQPB-PBHICJAKSA-N 391.206 4.166 0 40 GIAB CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1 4062231 WTGJIGYDGCMYAE-UHFFFAOYSA-N 382.514 4.194 0 40 GIAB C[C@@H](NC(=O)Cc1cc(O)nc(SCc2ccccc2F)n1)c1ccccc1 23138409 XCRSQEAXJRRNKJ-CQSZACIVSA-N 397.475 4.034 0 40 GIAB Cc1cc(S(=O)(=O)c2cc3cc(C(C)(C)C)cc(O)c3oc2=O)ccc1F 4484178 NMYBLCSGMWXDHR-UHFFFAOYSA-N 390.432 4.076 0 40 GIAB Cn1/c(=N\C(=O)c2ccc(Cl)s2)sc2cc(Br)ccc21 11617226 DYIUWSMNVHMPLM-DTQAZKPQSA-N 387.711 4.458 0 40 GIAB Cn1/c(=N\C(=O)c2ccccc2Br)sc2cc(Cl)ccc21 11667345 LFMAULCZFVUMCX-OBGWFSINSA-N 381.682 4.397 0 40 GIAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c1 6642251 PCHQBDVPZMJVCC-SFLYRZDNSA-N 395.499 4.212 0 40 GIAB biogenic CC(C)(Br)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 19926890 DZKDIKSFAJEBNN-UHFFFAOYSA-N 390.303 4.082 0 40 GIAB COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@@H](C)[C@H](C)C2 31169956 PDDXWOMYBJCSQB-VXGBXAGGSA-N 386.444 4.185 0 40 GIAB biogenic,in-vitro CC(C)c1ccc(CN(C(=O)C[C@@H](NC(N)=O)c2ccccc2)C2CC2)cc1 40049275 JFKFYBNWLNWNMU-OAQYLSRUSA-N 379.504 4.101 0 40 GIAB Cc1sc2nc(S[C@H](C(=O)NC(C)C)c3ccccc3)nc(N)c2c1C 31655829 HMEZNUDBRXFULE-HNNXBMFYSA-N 386.546 4.248 0 40 GIAB CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1cccc(OC)c1 31903358 NENWOCFKKSLNBQ-NRFANRHFSA-N 393.487 4.197 0 40 GIAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccccc1)[C@@H]2NC(=O)c1ccccc1 3845967 RVXBNSBZNVTNRD-FIXDAVPBSA-N 376.500 4.040 0 40 GIAB CC[C@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 4019088 VUDPZINYFLDCFP-ZBINZKHDSA-N 384.377 4.211 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NCc1ccc(C(=O)O)cc1 20720980 IQPQSEUXRJAENN-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB CCOC(=O)/C=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 29763450 USLULFILHOQIKS-GXDHUFHOSA-N 376.239 4.487 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 6656780 YAAGFDXPUUMXNH-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cs2)c(C)c1 6680905 RQFVPNYGGKNZIM-AWEZNQCLSA-N 392.546 4.038 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(N2CCOCC2)cc1 7504923 HEERSHHMRWSKIY-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB COc1cc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc(OC)c1OC 7725405 BYOPSXQFADYTRY-UHFFFAOYSA-N 395.459 4.041 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c1 100747818 VCNRGLNHTJJNCG-FCPLFNEUSA-N 390.483 4.051 0 40 GIAB CCc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 10338927 OKSKGSQICYNSEL-UHFFFAOYSA-N 376.456 4.343 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 57566016 BBHIGYLSTFGWPD-UHFFFAOYSA-N 384.819 4.124 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1)c1ccccc1 21805527 VCHMNHKKRZBXFO-QFIPXVFZSA-N 389.499 4.253 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 2887647 HXBMWZROZYTCBG-UHFFFAOYSA-N 396.299 4.362 0 40 GIAB C[C@@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 24842915 QRMLNTSDZKWLSE-MRXNPFEDSA-N 380.517 4.117 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3cn(Cc4ccccc4)nn3)n2)c(C)s1 25254538 MZZGAHNHWCVQIU-UHFFFAOYSA-N 395.513 4.381 0 40 GIAB O=C(COc1ccc(-c2nccc(-c3cccs3)n2)cc1)NC1CCCC1 1383634 PLMPEZAITBLYEP-UHFFFAOYSA-N 379.485 4.310 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CCc3ccccc32)cc1 25067126 UMSLOGRBHQWZTF-QHCPKHFHSA-N 395.462 4.111 0 40 GIAB CCCCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1 3263842 JWBHZDPDXRAJRP-INIZCTEOSA-N 382.460 4.285 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 22020662 IWJFPQNFPGEATO-UHFFFAOYSA-N 399.244 4.224 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@@H](C)c2ccc(F)cc2F)cc1 57452001 HAUFWTMVOGKTBA-HNNXBMFYSA-N 384.430 4.057 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N(C)Cc2ccccc2N2CCCCC2)cc1 12606761 ZTQPEWJSBMYYPT-SFHVURJKSA-N 381.520 4.145 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3c[nH]c4ccccc34)n2)c1 3355694 BACHVAXOCHLSGY-UHFFFAOYSA-N 393.468 4.490 0 40 GIAB CCCCC[C@H]1C[C@@H](CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 2208373 USYPSOXZEGPBPI-STQMWFEESA-N 382.913 4.055 0 40 GIAB CCCCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21 2356475 OAVADTINAOCSGL-UHFFFAOYSA-N 391.475 4.270 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 12780741 ZAFCMYITRAIJFX-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB O=S(=O)(N[C@@H]1CCSc2c(F)cccc21)c1ccc(Cl)cc1F 12740175 WVCBFCKTQLIMQD-CYBMUJFWSA-N 375.849 4.134 0 40 GIAB Cc1cc(NC(=O)CCc2ccc3c(c2)OCCO3)ccc1Br 10917146 AQTWTMUJBLCEOS-UHFFFAOYSA-N 376.250 4.100 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)Cc2cccs2)cc1 12821827 SFQJLVDRYLEQHF-UHFFFAOYSA-N 391.539 4.056 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)cc1OC 13007164 DLKZETFVNQFWDC-KRWDZBQOSA-N 385.460 4.088 0 40 GIAB COc1cc(CN(c2ncnc3sccc23)C2CC2)ccc1OC(F)F 13018199 CEWJQYMTMAHBPP-UHFFFAOYSA-N 377.416 4.470 0 40 GIAB Cn1c(C(=O)NCCc2ncc(-c3ccccc3)[nH]2)c(Cl)c2ccccc21 69324503 PZVQYGHOKWZLTI-UHFFFAOYSA-N 378.863 4.194 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1C)c1ccc(-c2ccccc2)cc1 8327623 MYHZQQVVMAXPIW-HNNXBMFYSA-N 392.528 4.329 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c(F)c1 8330155 YBHAJQFZBICMDL-UHFFFAOYSA-N 388.398 4.495 0 40 GIAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1cccc(F)c1 64591366 ULUKTOLRGFBMRZ-UHFFFAOYSA-N 378.432 4.266 0 40 GIAB O=C(COC(=O)c1cccnc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 6240835 QJTSVFLOBBPBRJ-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(Br)ccc1O 39981620 PKWAJRZLYHMZQV-UHFFFAOYSA-N 377.263 4.037 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 8488594 VTLWUAIUBXTPLN-YOEHRIQHSA-N 378.925 4.367 0 40 GIAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@@H](C)c1c(C)noc1C 65591140 HEISSSIKFOVRIN-AWEZNQCLSA-N 393.491 4.327 0 40 GIAB C[C@H](CC(=O)NCc1ccccn1)CC(=O)N(c1ccccc1)c1ccccc1 4677182 HXUXMDXWOHSUTL-LJQANCHMSA-N 387.483 4.479 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc(C(=O)OC)c1 4666401 QVQOUJPDQXRUBY-HNNXBMFYSA-N 397.471 4.201 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](NCCCn2nc(C)cc2C)c2ccccc2)c1 6602381 GXUUXKHQWMVBPY-HSZRJFAPSA-N 390.531 4.476 0 40 GIAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Cl 4715633 QIEXZDMWUDCWBW-UHFFFAOYSA-N 392.908 4.420 0 40 GIAB CC[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1ccc(C(C)=O)cc1 4813581 XBPVCLBVHLBAMX-LJQANCHMSA-N 392.484 4.251 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCCC1 4979909 PCGYFZHVAQTNJA-MRXNPFEDSA-N 390.512 4.309 0 40 GIAB COc1ccc(-c2nnc3sc(COc4ccc(C)c(C)c4)nn23)cc1OC 4938739 SSVBRFNLYJQYMX-UHFFFAOYSA-N 396.472 4.066 0 40 GIAB COc1ccc(OCC(=O)Nc2c(-c3ccccc3)nc3sccn23)cc1 8750732 BATBWYFRLRJSST-UHFFFAOYSA-N 379.441 4.089 0 40 GIAB COc1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1Cl 15583337 XTJZDSGXGQOBFJ-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)cc1 9199691 UJUHPSZNTRQRNA-MRXNPFEDSA-N 398.532 4.140 0 40 GIAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)c1 9250903 NRGWOTWUBZYWGZ-UHFFFAOYSA-N 392.440 4.406 0 40 GIAB CC(C)Cc1nc(NC(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)n[nH]1 96224045 SBANXRMPOIRXGM-MRXNPFEDSA-N 385.899 4.271 0 40 GIAB O=C(NCC(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(Cl)cc1Cl 9895302 YVAFCOOTYXXSLX-QGZVFWFLSA-N 377.271 4.087 0 40 GIAB CC(C)[C@@H]1C[C@@](CC(=O)NC[C@@H]2CCCO2)(Cc2ccccc2Cl)CCO1 9477287 LRGKQJCLUPBOEQ-VCOUNFBDSA-N 393.955 4.389 0 40 GIAB Clc1ccc(OCc2nnc3sc(-c4ccccn4)nn23)c(Cl)c1 9477135 FKGLYHYMXXLBEN-UHFFFAOYSA-N 378.244 4.134 0 40 GIAB CCN(C(=O)Nc1nnc(C2CC2)s1)[C@@H]1CCN([C@@H](C)c2ccccc2)C1 72314421 LTADSNRBKKRSIL-WMLDXEAASA-N 385.537 4.105 0 40 GIAB C[C@@H](c1ccc(NC(=O)c2ncoc2-c2cccs2)cc1)N1CCOCC1 95957401 YAUDNCXKWPGQTP-AWEZNQCLSA-N 383.473 4.049 0 40 GIAB Cc1cc(NC(=O)N2CC[C@@H](C(C)(C)C)[C@@H](O)C2)ccc1OCC(F)(F)F 95996551 FZQLQSKJAHGION-CABCVRRESA-N 388.430 4.197 0 40 GIAB CCOc1cc(Cl)ccc1NC(=O)Nc1ccccc1CN1CCOCC1 79105007 NJRLXXSPMBBWNS-UHFFFAOYSA-N 389.883 4.215 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 409101453 YIJBYHXQFFMYER-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1-n1ccnc1C 20051000 VXDSWPBMYOSSBZ-HXUWFJFHSA-N 383.879 4.308 0 40 GIAB O=C(Nc1cccc(F)c1)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 408696365 AKSPVQUVEGCPIT-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB O=C(Nc1ccc(Cl)c(OC(F)F)c1)c1cccc(N=c2cncc[nH]2)c1 509477359 CYIXEGBXPXGDGR-UHFFFAOYSA-N 390.777 4.149 0 40 GIAB Cc1ccc(NC(=O)N[C@@H]2CCN(c3ccccc3Br)C2)cc1C 523586346 FTUHWBPXFSXYAE-MRXNPFEDSA-N 388.309 4.466 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cc(C)no1)N(C(=O)c1ccc(C)s1)CC2 72342727 DUHRZCDOACBEFF-FQEVSTJZSA-N 398.484 4.158 0 40 GIAB CN(CCCNc1ncc(-c2cnccn2)c(-c2ccco2)n1)c1ccccc1 72338704 CKLDUFZVCKNMFA-UHFFFAOYSA-N 386.459 4.132 0 40 GIAB O=C(c1ccc(F)cc1)N1CCN(Cc2csc(C3CCCCC3)n2)CC1 36393223 BMDSYLBLXFJEHU-UHFFFAOYSA-N 387.524 4.288 0 40 GIAB CCOc1ccc(CNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OCC 218921439 OTQLFQOGZOJKAQ-UHFFFAOYSA-N 391.895 4.449 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 225461176 AVYIGGLKZIEGBR-KNQAVFIVSA-N 380.532 4.341 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225528781 IGEYWKFRMKCYBK-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB CN(CC(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1)C(=O)c1cccs1 48344207 HOZAKLFXQFZVGJ-INIZCTEOSA-N 376.497 4.253 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1 223959046 OJKVGLOOPAUVQO-RTBURBONSA-N 394.525 4.279 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225473256 UKOBOTIIVIWPBP-KRWDZBQOSA-N 386.923 4.215 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 225791233 YASOCDSXBZRJQZ-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB O=C(O)C[C@@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1 225215026 NIHCYDRUNZOZGM-CQSZACIVSA-N 391.905 4.452 0 40 GIAB COc1ccc(-c2n[nH]cc2C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)cc1 96231935 BZQNMZARUGVAOR-FQEVSTJZSA-N 386.455 4.374 0 40 GIAB CC(C)C[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114337 YISCNLZAUIZSOA-ZDUSSCGKSA-N 380.396 4.310 0 40 GIAB biogenic Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCN(C(=O)c3ccccn3)C2)n1 257301162 RXFVITPOGCNDLF-MRXNPFEDSA-N 376.435 4.297 0 40 GIAB CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4OC)OCC[C@@]31C2 257274194 NJXOSBBYYPJNSU-HDBKPMCMSA-N 387.520 4.112 0 40 GIAB CN(Cc1ccccc1)[C@@H]1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)C1 608164632 BYIZXHHDAXDYPA-LJQANCHMSA-N 394.906 4.077 0 40 GIAB COc1cnc(C2(NC(=O)c3ccc(-c4ccccc4)cc3)CCCC2)nc1O 1636104722 FEFFYDSRYWYWSC-UHFFFAOYSA-N 389.455 4.057 0 40 GIAB C[C@H](NC(=O)N1CCC(c2ccc3cccnc3n2)CC1)C1CCC(F)CC1 661956762 NTJRLCXOOLEWGG-LYGPFTKASA-N 384.499 4.436 0 40 GIAB CC(C)(O)[C@@H](Oc1ccccc1)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 665628645 PVQNXIDIIURROM-AEFFLSMTSA-N 391.920 4.212 0 40 GIAB Fc1ccc([C@H](Cn2cnc3ccccc32)NCc2cc3n(n2)CCCC3)cc1 649582072 WTFNZBPPEUVBNS-QFIPXVFZSA-N 389.478 4.239 0 40 GIAB O=C(CCSc1ccccc1)Nc1cccc(I)c1 15305459 LRVLLRDJWPTLLH-UHFFFAOYSA-N 383.254 4.412 0 40 GIAB CCN(CC)C(=O)C(=O)c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12 14136056 YYQOMYKBHXJYMN-UHFFFAOYSA-N 392.499 4.388 0 40 GIAB O=C1c2ccccc2C(=O)N1CCC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 16524341 PWFGNOOUZSWGGV-LWYUSKRHSA-N 388.305 4.407 0 40 GIAB CCC(CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1cc(N(C)C)nc(C)n1 19500245 MQDVCIUQHQRMDQ-HXUWFJFHSA-N 393.535 4.169 0 40 GIAB CCc1sc(NC(=O)c2ccn(C(F)F)n2)nc1-c1ccc(OC)cc1 19521619 BHBIFIPKNZQGCG-UHFFFAOYSA-N 378.404 4.225 0 40 GIAB Fc1ccc(OCCc2cc([C@H]3CCCN3Cc3ccccn3)n[nH]2)cc1F 19703690 BZFZZLXOOZQTSP-OAQYLSRUSA-N 384.430 4.042 0 40 GIAB c1ccc2c(-c3nnc(SC[C@@H]4CCCCO4)n3C[C@@H]3CCCO3)c[nH]c2c1 20833730 MCQIHXUCXIIKLH-HOTGVXAUSA-N 398.532 4.267 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2 31336711 DLIONGIHGYXSMI-UHFFFAOYSA-N 398.261 4.495 0 40 GIAB CCc1cccc(OCC(=O)Nc2ccc(C)c(I)c2)c1 40160304 FASVKBQIHLKDTL-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(NC(=O)Nc2ccccc2)n1 15880554 APQUIBROXYMESM-CQSZACIVSA-N 392.484 4.307 0 40 GIAB Cc1cc2sc(NC(=O)C(C)(C)Br)nc2cc1Br 20133152 PMODAKKCFPVCAE-UHFFFAOYSA-N 392.116 4.479 0 40 GIAB C[C@H]1CCc2[nH]c3c(C(=O)N(C)Cc4ccc5c(c4)OCO5)cccc3c2C1 40088832 PMARSJDDFNPYSD-AWEZNQCLSA-N 376.456 4.294 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 20011617 CRQWARNRNLUMGP-NSHDSACASA-N 386.300 4.278 0 40 GIAB Cc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 20394080 YAVLMZHUIZNOBG-UHFFFAOYSA-N 393.512 4.169 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(F)cc2)sc2c1CCCC2 718992 GXVQRIPHSIYGGT-LBPRGKRZSA-N 391.464 4.349 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1 870338 AAUQSFNQRGPDSV-ZDUSSCGKSA-N 378.501 4.246 0 40 GIAB Oc1ccc(-c2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1 886657 GXPZLBUZEOYWID-UHFFFAOYSA-N 380.517 4.218 0 40 GIAB CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 946454 QKKBOKXFZOHZPD-UHFFFAOYSA-N 375.174 4.273 0 40 GIAB CC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCCC2 996503 ZWYCJEUUBLABCR-UHFFFAOYSA-N 393.530 4.383 0 40 GIAB Fc1ccc(-c2cc3nc4c(c(NCCc5ccccn5)n3n2)CCCC4)cc1 1341485 QNXFECIKRWTBMO-UHFFFAOYSA-N 387.462 4.464 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O 2657844 GRBOEUFMYDJIOU-UHFFFAOYSA-N 397.862 4.016 0 40 GIAB CCn1ccc(CN(C)C(=O)c2ccccc2COc2ccc(F)cc2F)n1 2788109 WMSUKVNVAIOYTI-UHFFFAOYSA-N 385.414 4.032 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1C 3304353 LGOXZMRVGXRHRS-OPAMFIHVSA-N 398.576 4.310 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccccc2I)cc1 3549409 DZVGDTKUSOPJDK-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB O=C(CSc1ccc(-c2ccncc2)nn1)Nc1ccc(C(F)(F)F)cc1 4391915 RPFLQRYCYXKGAA-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(OC)cc1 4816562 BKEYSSJEDPNGOO-NHCUHLMSSA-N 390.487 4.463 0 40 GIAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2 5434160 FQXGGEGCBXLPNL-FXAWDEMLSA-N 376.500 4.156 0 40 GIAB biogenic,in-vitro CCCCCCn1c(O)c(C(=O)Nc2cccc(C)n2)c(=O)c2ccccc21 5734984 MJBSKHZRFBGOCU-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(F)cc1F 6648393 ODCOHNIXCUUMRY-UHFFFAOYSA-N 389.214 4.045 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc1 6761942 GLKBGPQYWSRDPV-UHFFFAOYSA-N 377.473 4.403 0 40 GIAB CCOc1ccc(/N=C/c2ccc(OCC(=O)O)c(Br)c2)cc1 6962465 SJQCCLGTUYYRRM-VXLYETTFSA-N 378.222 4.062 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1nn(-c2ccccc2)c(=O)c2ccccc12 7264079 PBVHHUQEEZTBEL-JOCHJYFZSA-N 395.462 4.193 0 40 GIAB CN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccc2c(c1)OCO2 7639422 KKHPRFBZRZQDKV-UHFFFAOYSA-N 390.439 4.278 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@@H]2CCCC[C@H]21 7896203 ATWFOOUGFKUPNE-GHTZIAJQSA-N 392.499 4.499 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccnc1Sc1ccccc1)Cc1ccccc1 7990903 VGDCCKCXHKWXEV-IBGZPJMESA-N 391.540 4.136 0 40 GIAB C/C=C/C=C/C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 8290739 STFRNSIKIHARMF-TWKNZMHGSA-N 376.865 4.212 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)n1 8327741 RHZIRYWPHMBSQQ-UHFFFAOYSA-N 388.471 4.437 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)C1=Cc2cc(Cl)ccc2OC1 8388959 YGBYRBXPXCLQCB-UHFFFAOYSA-N 382.891 4.028 0 40 GIAB Cc1cc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)no1 9100642 ZRQZOZIPJCLBDU-UHFFFAOYSA-N 388.427 4.059 0 40 GIAB COc1ccc(-c2nnc3c4c5c(sc4ncn23)CC[C@H](C)C5)cc1OC 9418550 MXGHULUWHXOTPY-NSHDSACASA-N 380.473 4.148 0 40 GIAB COc1cccc(CN(C)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 9791668 GLDZGBRZWRWXJM-NRFANRHFSA-N 384.476 4.005 0 40 GIAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)[C@@H]1COc2ccccc2O1 9912529 ZDWGXBBCQUZDKK-ZDUSSCGKSA-N 394.424 4.390 0 40 GIAB COc1cc(NC(=O)C(C)C)c(C(=O)OC/C=C/c2ccccc2)cc1OC 9922701 MQBFTAPPLIBXMT-DHZHZOJOSA-N 383.444 4.169 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc(F)c1 10329827 AHJQPCDKCHUOAQ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1cccc(C2(O)CCN(C(=O)CSc3nccc4ccccc34)CC2)c1 12148706 YLFVYOXFNSZERS-UHFFFAOYSA-N 392.524 4.146 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)c2cc3cc(Br)ccc3o2)c1C 12768649 NAVVXKBTIXKGJA-UHFFFAOYSA-N 376.206 4.158 0 40 GIAB CC(C)c1ccc([C@H](N[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 12903242 DQISDSMCHSLFEH-YCRPNKLZSA-N 394.519 4.294 0 40 GIAB COc1ccc(OC)c2[nH]c(=O)c(CNc3cc(-n4cccc4)ccc3C)cc12 13568088 GDIGJGMMILYTHV-UHFFFAOYSA-N 389.455 4.257 0 40 GIAB CC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1cccc(Cl)c1Cl 13572096 KYUVMSYXWUBPRR-SNVBAGLBSA-N 382.276 4.169 0 40 GIAB CCn1c(C)cc(C(=O)COC(=O)c2cc(Br)ccc2F)c1C 14598604 FRZNXGYNXJBYSV-UHFFFAOYSA-N 382.229 4.066 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCN1C(=O)c2ccccc2C1=O 14664017 YMXPHLDBGHUPDJ-UHFFFAOYSA-N 384.863 4.090 0 40 GIAB Cn1cc(CN2CCC[C@H](OCc3cccnc3)C2)c(-c2cccc(Cl)c2)n1 15068475 XLGOWSSFDCHHSE-NRFANRHFSA-N 396.922 4.317 0 40 GIAB CCOC(=O)c1sc2ncnc(Oc3ccc4ccc(=O)oc4c3)c2c1C 15131696 KNCUKNFZZCXMCO-UHFFFAOYSA-N 382.397 4.075 0 40 GIAB CC(=O)c1ccccc1OCCN1CCC[C@H]1c1ccc2c(c1)OCCCO2 15310036 FSTOVRGKPUKROV-FQEVSTJZSA-N 381.472 4.266 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc2ccc(F)cc2s1 15586849 RIPHIXQLWYCNDP-QGZVFWFLSA-N 381.432 4.338 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(Cl)c(N2CCCC2=O)c1 16104333 OJSSARBIFGQYCJ-UHFFFAOYSA-N 394.761 4.041 0 40 GIAB CCCCC(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1 17945937 FDSWRCKNBGVOEV-GFCCVEGCSA-N 392.912 4.149 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)c2ccc(C)nc2)cc1OC 19214955 HXDSWIDFZHECAD-GPHNJDIKSA-N 380.488 4.109 0 40 GIAB COc1ccc(Cc2cnc(NC(=O)C[C@H](C)n3nc(C)cc3C)s2)cc1 19573164 BBHSPJKTIFJJKC-HNNXBMFYSA-N 384.505 4.146 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc2nc(C(C)C)sc2c1 19578584 OTSSWKKIFUEFIB-UHFFFAOYSA-N 394.504 4.046 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 19929328 OEWMQAUUMBVQSW-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4F)cc3n2)cc1Cl 20610710 ZYWWRMLWGXYLAV-UHFFFAOYSA-N 396.809 4.474 0 40 GIAB O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccccc2Cl)CC1 20612179 XWUCPRVMSKEAEZ-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCC(c2nc3ccccc3o2)CC1 20728540 FIWBJYYQNOWETF-FQEVSTJZSA-N 393.418 4.454 0 40 GIAB CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 22001788 BGHVPSAAFKIBID-SIBVEZHUSA-N 384.409 4.324 0 40 GIAB in-vitro CN1CCN(CCCN2c3ccc(O)cc3Sc3ccc(Cl)cc32)CC1 22061104 BRUHMTGXYBUCRP-UHFFFAOYSA-N 389.952 4.286 0 40 GIAB in-vitro CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1ccc(Cl)cc1Cl 22622429 OZOAVOYCTIBGSW-UHFFFAOYSA-N 380.271 4.356 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)NC1CCCCC1 22907671 FZAFQJGXTCERFD-HXUWFJFHSA-N 383.561 4.479 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 23294513 VPNLHERDTZKPFR-UHFFFAOYSA-N 380.448 4.175 0 40 GIAB Cc1sc2nc(CN3CCC(C)CC3)nc(NC3CCC(O)CC3)c2c1C 23709339 YOUYQPFVZURXLO-UHFFFAOYSA-N 388.581 4.255 0 40 GIAB Cc1noc(C)c1CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 24830046 LMYSGCDJTQTXKY-UHFFFAOYSA-N 389.912 4.418 0 40 GIAB O=C(c1ccc(-n2ccnc2)nc1)N(CCc1ccccc1)Cc1ccccc1 24861265 PILPGVFEJVPYKH-UHFFFAOYSA-N 382.467 4.152 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)nc1)c1c[nH]nc1-c1ccc(Cl)cc1 25065014 NZCPGYJBQKNFMO-UHFFFAOYSA-N 381.867 4.368 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccccc2Cl)c1=O 28537795 BZIOUYINRXUESH-UHFFFAOYSA-N 390.871 4.487 0 40 GIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1cccc(Br)c1 32754430 SLNVVXUUIPTHDD-ZDUSSCGKSA-N 382.323 4.046 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 32819925 ALTQQSCJUVRNPV-HXUWFJFHSA-N 395.503 4.038 0 40 GIAB COc1ccc([C@H](CNC(=O)c2oc3ccccc3c2CSC)N(C)C)cc1 32960870 XIXPMZIAYVOGPL-IBGZPJMESA-N 398.528 4.337 0 40 GIAB CC(C)c1nnc(NC(=O)CCCCCn2sc3ccccc3c2=O)s1 36357115 PKVFRMWUGLIAQO-UHFFFAOYSA-N 390.534 4.237 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1cc(N2CCCC2=O)ccc1Cl 40090705 BLSITJMOGLCHFG-UHFFFAOYSA-N 381.234 4.441 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 40105937 WQMVYLCCNFMMAH-GFCCVEGCSA-N 386.300 4.244 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(F)cc1Cl 40132375 CNRYRFYKKFDYAJ-UHFFFAOYSA-N 376.859 4.036 0 40 GIAB CCCN(CCC)C(=O)CSc1nnc(-c2ccc(Br)cc2)o1 41077668 SZJVDHKLSMKPKW-UHFFFAOYSA-N 398.326 4.240 0 40 GIAB CCCc1cc(=O)[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1 44168964 PVNYWECQVMZGQB-UHFFFAOYSA-N 396.394 4.084 0 40 GIAB COc1ccc(-c2nc([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc1 44421970 BPZUEISIWNROMH-GFCCVEGCSA-N 387.798 4.058 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cnc(-c2ccccc2)s1 46904407 WPMCFCXEQPMJKT-QGZVFWFLSA-N 381.501 4.360 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)n[nH]2)cc1 51315471 ICSIKHWGSYBICA-UHFFFAOYSA-N 386.249 4.490 0 40 GIAB Cc1ccc2c(c1)CC[C@H]2NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1 56851282 KWZSUTIWUUPUQA-JOCHJYFZSA-N 399.485 4.224 0 40 GIAB CC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(C)cc2)no1 57486851 OTWBLWCHNKRXOY-GOSISDBHSA-N 378.476 4.305 0 40 GIAB Cc1csc([C@@](O)(CC(=O)N2CCC[C@@H]2c2ccsc2)C(F)(F)F)n1 58807499 YMVGLEUXUBTZTN-DOMZBBRYSA-N 390.452 4.017 0 40 GIAB CC(C)CNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccco2)C12CCCC2 71280951 OKYWFVWLJAFVCQ-FQEVSTJZSA-N 380.488 4.104 0 40 GIAB Cn1ccnc1C(=O)N1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72350240 QSWBNJWAAOLTDQ-UHFFFAOYSA-N 394.906 4.079 0 40 GIAB O=C(c1ccncc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359513 PFCIDHWEHRLLHW-UHFFFAOYSA-N 378.863 4.212 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NCCn1ccc2ccc(F)cc21 72402473 ULCUJZXBRONOGX-UHFFFAOYSA-N 379.460 4.263 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 79494760 WFKGDWGDNQLDRF-GHTZIAJQSA-N 398.547 4.024 0 40 GIAB Cc1sc(C(N)=O)cc1NC(=O)c1csc(-c2ccc(Cl)cc2)n1 84028489 YIIISUYEOOZYCR-UHFFFAOYSA-N 377.878 4.185 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccc(-c4nnc(N(C)C)o4)cc3)cs2)o1 89656197 JFUNGYXGRWXYSX-UHFFFAOYSA-N 395.444 4.080 0 40 GIAB CC1(C)C[C@H](NC(=O)NCC2CCN(c3ccncc3)CC2)c2ccccc21 90142382 LCSZEYBIVMKJDM-NRFANRHFSA-N 378.520 4.020 0 40 GIAB O=C(Nc1ccc(NC(=O)c2csc(-c3ccco3)n2)cn1)c1ccccc1 95961466 TXTTXHXGFVZHSE-UHFFFAOYSA-N 390.424 4.303 0 40 GIAB O=C(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1c(F)cccc1F 96102958 JOXJFVNUSBRRDF-UHFFFAOYSA-N 392.365 4.253 0 40 GIAB O=C(c1cccnc1)N1[C@@H]2CC[C@@H]1c1c(nc(C3CC3)nc1Nc1ccccc1)C2 100222755 WTEGBZTYPVVUJT-UYAOXDASSA-N 397.482 4.395 0 40 GIAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)OC2=O 100260692 LQODABWKTBQFCE-HOTGVXAUSA-N 375.774 4.419 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)Nc2ccccc2)C[C@H]2CCCC[C@@H]21 104818903 LCSYTSYKOPFRAB-UXPWSPDFSA-N 378.472 4.107 0 40 GIAB COc1ccccc1[C@@H]1C[C@H]1C(=O)O[C@H](CCc1ccccc1)c1nccn1C 106924839 SKDQXAIQBWRVSG-TUNNFDKTSA-N 390.483 4.450 0 40 GIAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)NCc1ccccc1Cl 169890500 ODIFHHDNLABZQP-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CC(C)(C)c1cc(I)cc(I)c1 196344681 QNWDPUVVJSFQSP-UHFFFAOYSA-N 386.014 4.193 0 40 GIAB in-vitro Cc1cc(OCC(=O)NCCCN2CCCc3ccccc32)cc(C)c1Cl 218927790 DEVFJDLFYGLRJW-UHFFFAOYSA-N 386.923 4.295 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2ccccc2OC)ccc1Cl 219563333 LTSGJHIBVJESCT-INIZCTEOSA-N 391.851 4.321 0 40 GIAB CC(C)c1ccccc1OCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222814303 PJDCEUDZQXYACB-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223672010 HPKCMJCBCYLIRV-IBGZPJMESA-N 396.531 4.051 0 40 GIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCOc1ccccc1Cl 224179407 PFKSXTTXJKVKTK-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224225694 FDDAWJXDJAXIFG-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)N3CCc4ccccc4C3)o2)cc1 224861503 WBVXUQABRCWRPY-UHFFFAOYSA-N 376.456 4.258 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225049085 RMYPTRCGCLQEBB-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225163271 MZISMWPGKSZYPS-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB Cc1ccnc(C2CCN(Cc3ccc(-c4ccccc4C(=O)O)o3)CC2)n1 257213559 CIBQBEANFOZLKN-UHFFFAOYSA-N 377.444 4.123 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)s1 257231900 GIQMQJMVBUUFLS-INIZCTEOSA-N 399.491 4.498 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 263588946 AJQRAPNIKHYNJX-ORVJMDHJSA-N 390.564 4.398 0 40 GIAB Cc1ccc(OCCn2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)cc1C 408565908 DENOKPKFGCJVMR-UHFFFAOYSA-N 390.483 4.142 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@H]3c3cc(C)no3)CCCC2)c1 595023727 DNURGHXHJQJMTC-IBGZPJMESA-N 383.492 4.350 0 40 GIAB Cc1cccc(C)c1OC[C@@H](NC(=O)N1CC2(C1)CC2(F)F)c1ccccc1 654483940 ZQCYYKFHPJXCCF-GOSISDBHSA-N 386.442 4.474 0 40 GIAB O=C(Cc1ccccc1Cl)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1 1520525267 AGHKVZNRPZBWDS-BLLLJJGKSA-N 382.660 4.456 0 40 GIAB O=c1c2ccccc2ncn1CC1CCN(Cc2c(F)cccc2Cl)CC1 1888970081 IWHVXATUFJCEQT-UHFFFAOYSA-N 385.870 4.101 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2466971 QXPYYFWNZSSXTC-UHFFFAOYSA-N 383.860 4.432 0 40 GIAB Cc1cccc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c12 2406086 SRMWAZRZQUJRJN-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB Cc1nc(-c2ccncc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 31864747 HBNAFEIHJYLIHZ-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB COc1ccc(-c2cc(NC(=O)Cc3cn4ccsc4n3)ccc2OC)cc1 8215986 XUCRKUOBMGPXQB-UHFFFAOYSA-N 393.468 4.261 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 8217953 UJKAKKBYQDLVMQ-HOTGVXAUSA-N 396.487 4.209 0 40 GIAB O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(F)c(F)c1 11418185 PHGADPPROILQNS-UHFFFAOYSA-N 384.260 4.391 0 40 GIAB CC1(C)C[C@@]2(C[C@@H](c3ccc(Cl)cc3)c3ccc(O)cc3O2)NC(=S)N1 908126 RLMGQYYFQOXBIS-JXFKEZNVSA-N 388.920 4.303 0 40 GIAB Cc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2N)c1 2382727 PLOAASIHFPDTSW-UHFFFAOYSA-N 375.295 4.022 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)ccc1Br 3512301 GBZDLLJMFZWPPT-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CC(=O)N([C@H]1CCOC(C)(C)C1)[C@H](c1ccccc1)c1ccc2c(c1)OCO2 32123883 NVSXDYDTDUZRTM-SIKLNZKXSA-N 381.472 4.311 0 40 GIAB biogenic O=C(Cc1csc(-c2cccc(Cl)c2)n1)NCc1cccc(C(=O)O)c1 20727985 XBGFEUFRFAYJJS-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB Clc1ccc(-c2nnc3ccc4nnc(-c5ccc(Cl)cc5)n4n23)cc1 101691191 DSKROPGNPLYYIY-UHFFFAOYSA-N 381.226 4.413 0 40 GIAB CCc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1 6046344 KNYOMJJHBBPUEG-LJQANCHMSA-N 383.879 4.477 0 40 GIAB c1ccc(-n2c(SCc3cn4ccccc4n3)nnc2N2CCCCC2)cc1 7072247 QQDYDZJWUZULTE-UHFFFAOYSA-N 390.516 4.198 0 40 GIAB CC(C)C[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102732057 BIBIMNXLUWFCTR-IPMKNSEASA-N 384.863 4.065 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cn1 2618236 XKKWAKAOURSCHE-UHFFFAOYSA-N 380.831 4.126 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)o2)cc1 32722710 RJOBCLNFFBWJPO-UHFFFAOYSA-N 377.396 4.150 0 40 GIAB CN(C)CCCNCc1cc(Br)ccc1OCc1ccccc1F 8373849 GGVZVVHKBQSEDM-UHFFFAOYSA-N 395.316 4.209 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)CCc1ccc(C(C)(C)C)cc1 10313826 HRGVJKMGHOPCCV-UHFFFAOYSA-N 396.531 4.322 0 40 GIAB O=C(c1csc(COc2ccc(Cl)cc2)n1)N1CCO[C@@H]2CCCC[C@@H]21 46495484 FRIKDBLVBYFUKE-DLBZAZTESA-N 392.908 4.159 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3nc4ccccc4s3)[nH]c2c1 2787927 CWDNQQHXSMGXPU-UHFFFAOYSA-N 384.486 4.302 0 40 GIAB CC(C)c1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 8310550 MPSMXCOEZXELOB-CQSZACIVSA-N 381.501 4.479 0 40 GIAB O=C(CCOc1cccc(Cl)c1)Nc1cccc(OC[C@H]2CCCO2)c1 33167171 MULKYVDZMCAFOL-LJQANCHMSA-N 375.852 4.305 0 40 GIAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCC[C@H]1c1ccsc1 60777928 TVCXLJONKPNTLC-AWEZNQCLSA-N 399.299 4.158 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1 12200159 BWZIZNPFAOXEEK-UHFFFAOYSA-N 378.787 4.220 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2oc3cc(C)cc(C)c3c2C)CC1 634098 YHHCKDRRVYAGKY-UHFFFAOYSA-N 378.472 4.329 0 40 GIAB O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc(Oc2ccccc2)cc1 12538643 ZOWQJXMSWVKKGF-UHFFFAOYSA-N 396.450 4.088 0 40 GIAB COc1ccccc1-c1oc2ccccc2c(=O)c1I 21997119 RWOFMZXBCXOTER-UHFFFAOYSA-N 378.165 4.073 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc4c(C)cc(=O)oc4c3)o2)cc1 57841197 GQEIGWWPVAFPOZ-UHFFFAOYSA-N 389.411 4.031 0 40 GIAB CCCCN(CC)C(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 57917118 HQKVSRBCRDZVIA-UHFFFAOYSA-N 395.425 4.339 0 40 GIAB Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 89736249 HZDWRGRKZBVVQB-OAHLLOKOSA-N 384.436 4.179 0 40 GIAB Cc1cc(NC(=O)CN2CCC[C@H]2c2ccccc2)n(-c2ccc(F)cc2)n1 10340885 BQZJHYXYYVHBSC-FQEVSTJZSA-N 378.451 4.095 0 40 GIAB Cc1ccccc1-n1nnnc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 3295474 BMKWXGZUJBKZBO-UWWQBHOKSA-N 388.537 4.067 0 40 GIAB COc1ccc2c(C)c(CCC(=O)N3CCCc4cc(C)ccc43)c(=O)oc2c1 36393967 CJDCRLJRBYIHAP-UHFFFAOYSA-N 391.467 4.330 0 40 GIAB C[C@@H](NC(=O)c1ccc(-n2cc(Br)cn2)cc1)c1cccs1 28427297 OKQSMLPCHLOBHY-LLVKDONJSA-N 376.279 4.187 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl 3329911 WOBYQCHJRMIQQN-AWEZNQCLSA-N 394.298 4.217 0 40 GIAB Cc1occc1C(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C 12850678 UHOHSWIVSSEZIN-UHFFFAOYSA-N 380.469 4.409 0 40 GIAB COc1ccc(CCC(=O)N[C@@H](C)c2cccc(F)c2)cc1Br 12977357 SECXRFVKEAVNFT-LBPRGKRZSA-N 380.257 4.407 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)c1c2c(nc3ccccc13)CCCCC2 3590524 KPFYTDWJXFLRRQ-UHFFFAOYSA-N 380.488 4.063 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 13132226 ZWZHVOSAQGISRG-CVEARBPZSA-N 384.281 4.078 0 40 GIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N[C@H](C)C4CC4)cc3)ccc12 17804405 DFGIWVWVEOKRCB-OAHLLOKOSA-N 377.440 4.209 0 40 GIAB CCOc1ccc(C(=O)NCCc2c[nH]c(-c3ccc(C)cc3)n2)cc1OCC 13609471 IDDIERMJDACLCN-UHFFFAOYSA-N 393.487 4.155 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 5017774 PIFMKFGIZKAMDP-SDNWHVSQSA-N 395.455 4.119 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccn2)cc1 13805136 ZXHZAOSBXMDQKS-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C)c3)nc21 4500922 CIANKDFRFCNLIO-UHFFFAOYSA-N 377.473 4.039 0 40 GIAB Oc1ccccc1N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 8726093 MPAGVFWKPCOJLG-UHFFFAOYSA-N 382.467 4.329 0 40 GIAB Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)cc1 14263294 CEBXARAGUBYBPE-UHFFFAOYSA-N 388.467 4.381 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccco1)N1CCCC1 14251083 ZODPCTCAGWOKGZ-QGZVFWFLSA-N 399.878 4.463 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 5451016 PKESKTFQLKUIFD-UHFFFAOYSA-N 381.432 4.304 0 40 GIAB CCn1cc(Br)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)n1 6636988 JBJSHOITQSWXCC-UHFFFAOYSA-N 377.286 4.183 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nonc1-c1ccccc1 8869492 BGHRCHXBNSNSMB-JTQLQIEISA-N 378.215 4.449 0 40 GIAB C[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCCO2 14890916 XCNGZHDFGWVLAR-CQSZACIVSA-N 398.459 4.296 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 6843386 SMQZZVRUVOAJBN-LJQANCHMSA-N 392.528 4.125 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C 6906480 ORBICWYBIQANNT-UHFFFAOYSA-N 394.544 4.434 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2ccccc2)cc1 5932446 ASZWDZFHJUPWCI-UHFFFAOYSA-N 387.464 4.321 0 40 GIAB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1 9271943 QRDAUHLCLCAQAH-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1 7595374 AOWBNFKEMGTYCH-UHFFFAOYSA-N 392.455 4.031 0 40 GIAB CCN(CC)Cc1nc(Sc2nnc3ccccn23)c2c(C)c(C)sc2n1 7982260 XIGQXCAKFNGYLP-UHFFFAOYSA-N 398.561 4.344 0 40 GIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CSCc1ccccc1 8154737 GZAJRJQUQXWDQZ-UHFFFAOYSA-N 390.936 4.369 0 40 GIAB C[C@H](Sc1nnc(-c2cccnc2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2 9388928 YBWDIJOSWRLUNC-JHMRYYBSSA-N 382.533 4.143 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc2c(c1)OC1(CCCC1)O2 9883767 QXMBAKIZQQFBKI-UHFFFAOYSA-N 391.427 4.349 0 40 GIAB Cc1ccc([C@H]2CCCC[C@@H]2OC(=O)CCS(=O)(=O)C2CCCC2)cc1 72285099 QJZKBSKERWIBHV-UXHICEINSA-N 378.534 4.312 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)O[C@H](C)Cc2ccncc2)c(Br)c1 72310816 BTUPIPHYUIDUHI-KGLIPLIRSA-N 378.266 4.094 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC 72333089 SRJFJYRSUULEAI-QZTJIDSGSA-N 394.475 4.067 0 40 GIAB Cc1ccc(CNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 23882194 XPPBRZIUOAYCNR-UHFFFAOYSA-N 382.533 4.061 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1 25611666 OZTCIAHRGONWJL-VSRDTVRMSA-N 397.471 4.098 0 40 GIAB Cc1ccc(C[C@@H]2CCCN2C(=O)Nc2cc(N3CCOC3=O)ccc2F)cc1 95959315 LDXWACGRYZBZGP-KRWDZBQOSA-N 397.450 4.330 0 40 GIAB Cc1cc(C(=O)CN2CC=C(c3ccccc3)CC2)c(C)n1C[C@H]1CCCO1 89575711 IVMDOPAEACTLBG-JOCHJYFZSA-N 378.516 4.256 0 40 GIAB CCc1ccc(C(=O)NC[C@@H]2CCCN(C(=O)c3ccc(CC)cc3)C2)cc1 75105261 QLLMKLUKTMPUAF-FQEVSTJZSA-N 378.516 4.094 0 40 GIAB C[C@H](NC(=O)Cc1csc(-c2cccc(F)c2)n1)c1nc2ccccc2[nH]1 79116829 XFRHZMZRBJNIDW-LBPRGKRZSA-N 380.448 4.245 0 40 GIAB Cc1cc(C)c(NC(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)c(C)c1 79105240 ZZTXNVOFSNFCJR-OAQYLSRUSA-N 375.513 4.427 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)CC1 408707308 JBCWMSXRHKGSDA-FHERZECASA-N 376.928 4.414 0 40 GIAB O=C(Nc1ccsc1C(=O)Nc1cc(Cl)cc(Cl)c1)c1cnccn1 67336008 KPFHIBNGJXHZSP-UHFFFAOYSA-N 393.255 4.350 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O 409047117 MTHWCVVLGYZPQV-VGSSETLESA-N 386.473 4.212 0 40 GIAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c3nc(C)sc3n2)no1 35682698 ODWASJBRSMTHCA-UHFFFAOYSA-N 397.485 4.089 0 40 GIAB COc1c(Cl)cc(Cl)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O 409080885 OBXVIMCKVMNBIN-ZSOIEALJSA-N 385.316 4.392 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)cc1OC 30751781 JEKDBJCVCONXMV-KRWDZBQOSA-N 382.504 4.181 0 40 GIAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)c1cc(F)c(Cl)cc1Cl 30820324 XHITYFJMWFFIEU-UHFFFAOYSA-N 392.221 4.373 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2ccccc2CC)ccc1Cl 30757729 ZLDFCOJWIVZXGF-ZDUSSCGKSA-N 375.852 4.485 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(C)cc2)CC1 219855285 VACBIMGRKIXDNB-SFHVURJKSA-N 393.531 4.378 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3C[C@@H](C)c4ccccc43)s2)cs1 32603723 KOZXIHCBHVLJFT-LLVKDONJSA-N 376.528 4.492 0 40 GIAB CCOc1cc(CNC(=S)Nc2ccc(Br)cc2)ccc1OC 225770094 OPXSJMDYVSEVIW-UHFFFAOYSA-N 395.322 4.343 0 40 GIAB CN(CCNC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccccc1 222730809 IEMBACPOMZRQML-UHFFFAOYSA-N 383.344 4.479 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225103226 NEIFQZIEQOFSSY-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 222885807 JQHWEFHGNQOOMW-PMACEKPBSA-N 380.492 4.394 0 40 GIAB CC(C)c1ccc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)cc1 225211159 WEEIATIEAFYNII-UHFFFAOYSA-N 379.573 4.292 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225170266 AIKVWLDPQPAMOK-SFHVURJKSA-N 384.495 4.092 0 40 GIAB COc1cc(NC(=O)N(C)Cc2ccccc2Br)cc(OC)c1 40097747 QONIEEPGWMBQSQ-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB COc1ccc(C(=O)Nc2c(C)cc3nc(NN)sc3c2C)cc1Cl 45889572 HSCSUZGRZJRJRL-UHFFFAOYSA-N 376.869 4.113 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC(C(C)C)C(C)C)c2)cc1 223954927 YWUWGUCNZSBVST-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB COc1ccc(OCc2noc(CN(Cc3ccccc3)[C@@H](C)C3CC3)n2)cc1 40120228 IHUZLCITWFGBSM-KRWDZBQOSA-N 393.487 4.458 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSC2CCCCC2)c1 225358230 FIUADPQTLXNYLZ-UHFFFAOYSA-N 386.970 4.479 0 40 GIAB CCCCCNC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224334409 DXJFGASJPLCAOQ-UHFFFAOYSA-N 394.924 4.085 0 40 GIAB O=C(Cc1cccc(F)c1)N1CCC[C@H]1c1nc(-c2ccccc2Cl)no1 98212181 OPHZGXROEFGJLF-KRWDZBQOSA-N 385.826 4.435 0 40 GIAB O=C(c1ccccc1)N1CCC(c2nc3ccc(-c4cccs4)cn3n2)CC1 96155792 RXOYWAJANRTGIT-UHFFFAOYSA-N 388.496 4.478 0 40 GIAB CC(C)c1cnc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCC4)s1 525774575 YRZDIBHJBIJDDB-UHFFFAOYSA-N 388.518 4.037 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)c3nc4ccccc4s3)C[C@@H]2c2ccccc2)n1 252492564 MPHUMWSSJAVNFF-HZPDHXFCSA-N 390.468 4.011 0 40 GIAB O=C(N[C@H]1CCCN(Cc2ccc(-c3ccncc3)cc2F)C1)c1ccccc1 1621155097 OGSWYWHEYGCQOR-QFIPXVFZSA-N 389.474 4.282 0 40 GIAB O=C(Nc1cnn(C[C@H]2CCCCO2)c1)NC(c1ccccc1)c1ccccc1 390828286 PTYQJAXITMWGMV-OAQYLSRUSA-N 390.487 4.363 0 40 GIAB COc1cccc(C2(NC(=O)NCc3nc4ccccc4n3C3CC3)CCC2)c1 664664297 ZHBTXQIRQCDTBH-UHFFFAOYSA-N 390.487 4.258 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(Cc4cccc(F)c4)C[C@H]23)o1 585109822 XVCFHQTZEDVCTN-QNWVGRARSA-N 390.458 4.427 0 40 GIAB O=C(c1cccc(O)c1)N1CC2(CCOCC2)c2cc(-c3cccnc3)ccc21 585105799 OMDDZXVDDORKQZ-UHFFFAOYSA-N 386.451 4.163 0 40 GIAB CCn1c(SCc2nc3cc(Cl)ccc3n2C)nnc1-c1ccncc1 43241993 COUZKULQADHYHE-UHFFFAOYSA-N 384.896 4.192 0 40 GIAB Cn1c(N2CCO[C@H](c3cccc(OC(F)(F)F)c3)C2)nc2ccc(F)cc21 644865223 HWENDQDLMMKEJB-KRWDZBQOSA-N 395.356 4.189 0 40 GIAB CCOc1ncccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615159439 UPDHCMRKDAKZOH-PMACEKPBSA-N 397.494 4.282 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccnc1 5741173 CHAYZJHJMGPLEB-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB CCOCCCN1COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2C1 12442677 WIBHHXWQAKYUBI-UHFFFAOYSA-N 379.456 4.347 0 40 GIAB biogenic COc1ccc(C)cc1NC(=O)[C@H](C)N(C)Cc1ccccc1N1CCCCC1 12645206 WICMEIZPQKOLNX-IBGZPJMESA-N 395.547 4.453 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 13563684 UKZSOETWJXMJFB-JJTKIYQPSA-N 391.393 4.147 0 40 GIAB COc1ccc(C2=NN3[C@H](CCSC)Oc4ccccc4[C@@H]3C2)cc1OC 13759180 QZEZNFGDZGNBOB-UWJYYQICSA-N 384.501 4.327 0 40 GIAB O=C(c1ccc(Br)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14110099 LNKORAYAWKGCHT-LBPRGKRZSA-N 394.290 4.259 0 40 GIAB O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1Cc1ccccc1Br 15019136 XLVYJRREASINOO-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15439597 BDCAHRUKIZVLEM-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB C[C@@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccccc1 17260947 OODOMSRNPWIUQW-JQSQVVPISA-N 394.496 4.033 0 40 GIAB CC(C)(C)c1[nH]c2ncccc2c1CN1CCC(O)(c2ccccc2F)CC1 19083445 BFVLAQVRVAUSGZ-UHFFFAOYSA-N 381.495 4.483 0 40 GIAB COc1ccc2c(c1)cc(C(=O)N1CCC[C@@H](c3cc4ncccc4[nH]3)C1)n2C 19289744 ZOMQBYPKVDYYFL-OAHLLOKOSA-N 388.471 4.083 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C3CCSCC3)cc2n1 19522330 CZEMGAWBWRQKSX-OAHLLOKOSA-N 384.471 4.343 0 40 GIAB Cc1cc(C)cc(C2(C(=O)N[C@H](C)CCN3CCCCCC3)CCOCC2)c1 19717578 CZUNDFIMPRCCNG-OAQYLSRUSA-N 386.580 4.122 0 40 GIAB Cn1c([C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)C2)nc2ccccc21 19718430 RCZOPRVMJUCHDD-INIZCTEOSA-N 379.479 4.396 0 40 GIAB Cc1nc([C@@H]2CCCN(Cc3ccccc3)C2)ncc1C(=O)Nc1ccccc1 19765267 XEEBKBHXGKRTBX-HXUWFJFHSA-N 386.499 4.417 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 151456486 QGMWTVFWMCYGCG-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643563721 PFDHYSVSWKBNHZ-UHFFFAOYSA-N 395.543 4.230 0 40 GIAB CC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21 19086084 GQPJMLDBTLVYFK-DNVJHFABSA-N 398.497 4.437 0 40 GIAB Cc1cccc(CC(=O)N2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)c1 19234817 SIXIMJKPNNHPAK-UHFFFAOYSA-N 392.543 4.202 0 40 GIAB Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)CCC3CCCC3)CC2)n1 19692147 MTXKQLRGXZLOAA-UHFFFAOYSA-N 380.536 4.467 0 40 GIAB CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1nc2ccccc2s1 1071115 WJKZEVAQFMJRJV-UHFFFAOYSA-N 391.452 4.198 0 40 GIAB O=C(CCC1CCCC1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2 4105630 LIXPXFNUOMLNRU-AREMUKBSSA-N 391.924 4.197 0 40 GIAB Cc1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)c1C 8608980 RJNHPJOLJWIREA-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB Cc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)c1 16843577 AHYFBZPQHDADRT-UHFFFAOYSA-N 396.497 4.444 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(CC(=O)Nc3ccc(F)cc3)cs2)cc1 16837681 HEDLUFZTYDDYOI-UHFFFAOYSA-N 384.436 4.416 0 40 GIAB Cc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1 38651768 JGXCBPWFXLCTBY-UHFFFAOYSA-N 397.482 4.185 0 40 GIAB C[C@H](CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)Cn1ccnc1 40139251 UROUWMZSCSIRTB-CQSZACIVSA-N 390.516 4.187 0 40 GIAB CCN(C(=O)c1cccc(F)c1)c1nnc(-c2ccc(OC)c(OC)c2)s1 1356551 WKBBRSKFABKLID-UHFFFAOYSA-N 387.436 4.028 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1[C@@H](C)c1ccccc1 1361178 MHPWESYABSUTNU-AWEZNQCLSA-N 398.532 4.463 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1)c1ccc(F)cc1 1377940 KDJBOSROELOFBJ-IHWFROFDSA-N 381.451 4.173 0 40 GIAB Cc1cccc(NC(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1 2321295 KFIFFTYPXYQESU-UHFFFAOYSA-N 397.438 4.369 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 2394308 UHOKMJYIBFRHOS-LSDHHAIUSA-N 390.274 4.322 0 40 GIAB Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccccc1 3292600 ZFRVXIOJOOQEEZ-UHFFFAOYSA-N 394.544 4.402 0 40 GIAB COc1ccc(COC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1F 3516357 CKTCJULYRGFGOO-UHFFFAOYSA-N 377.437 4.090 0 40 GIAB CCn1c([C@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 4033370 KWFXHIAEYMHWJM-ZDUSSCGKSA-N 384.277 4.339 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C 4138350 UOCJTFKNWCZNIH-UHFFFAOYSA-N 377.473 4.003 0 40 GIAB COc1ccc(-c2nnc3ccc(SCc4ccccc4F)nn23)cc1OC 4165183 QTIAXKPLGJANKX-UHFFFAOYSA-N 396.447 4.240 0 40 GIAB COc1ccc(-c2cnc(SCCNC(=O)/C=C/c3ccccc3)[nH]2)cc1 4315498 PCCRVLPIEUAJQM-KPKJPENVSA-N 379.485 4.007 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2sc(-c3cccc(C)c3)nc2C)cc1 4392393 JTDSTOJBHWYSLI-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB Cc1[nH]c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nc1Cc1ccccc1 4485583 XXDOWEJVCJGDGU-CQSZACIVSA-N 383.492 4.418 0 40 GIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1 4835945 ZENZRWXMGRPGQU-UHFFFAOYSA-N 380.517 4.418 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc(OC)c1OC 4880545 YFVGLCFKMNUJFF-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB Cc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 5169312 DETREVDYWMBQNN-OAHLLOKOSA-N 391.500 4.432 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3ccccc3c2)c1 5443654 FCNJWIRXNWSEAW-UHFFFAOYSA-N 396.512 4.431 0 40 GIAB COc1ccc2oc(C(=O)Nc3nnc(Cc4ccccc4)s3)c(C)c2c1 5549362 NALIZDVXJTZLII-UHFFFAOYSA-N 379.441 4.444 0 40 GIAB CCOC(=O)C[C@@H]1COc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 5709527 RQQJLTSQVOMCSJ-OAHLLOKOSA-N 393.361 4.066 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1 5860689 NDASCDADIWRBCA-UHFFFAOYSA-N 387.482 4.101 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 6154701 PQUDIAUXQYJQAQ-UHFFFAOYSA-N 382.489 4.136 0 40 GIAB COc1cc2sc(NC(=S)NC(=O)c3cccc(F)c3)nc2cc1Cl 6229988 QEKGISUCVIWWBR-UHFFFAOYSA-N 395.868 4.224 0 40 GIAB COc1ccc(C2=NN(C(=O)CNc3cccc(F)c3)[C@H](c3ccco3)C2)cc1 6397483 OISBIOGXBLGNJC-FQEVSTJZSA-N 393.418 4.217 0 40 GIAB Nc1nc(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)n[nH]1 6454090 LPCOODHTZBDCIM-CYBMUJFWSA-N 394.287 4.166 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 6589252 YQYDGHWAJXUFRU-UHFFFAOYSA-N 399.497 4.293 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2cc(F)ccc2F)c(C)c1 7189202 XBDOCHJKQGSANZ-ZDUSSCGKSA-N 388.443 4.282 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(C)c1 7428339 VHECHOMSNIOWAW-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1ccccc1-c1nc2ccccc2[nH]1 7725452 CZRJOOASRNYERU-UHFFFAOYSA-N 385.423 4.182 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCCC[C@@H]3c3nc4ccccc4s3)nc12 8075977 BSDMXFOWSAYKJZ-GOSISDBHSA-N 390.512 4.340 0 40 GIAB CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccc1Br 9210544 FDUUYTDGLJOMRY-UHFFFAOYSA-N 399.288 4.261 0 40 GIAB Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)o1 10015721 MQXMPGYUJLYFCR-AWEZNQCLSA-N 382.489 4.230 0 40 GIAB COc1ccc(SCCC(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 10219628 HUWBVZIUVVRXNX-UHFFFAOYSA-N 388.470 4.155 0 40 GIAB O=C(COc1ccccc1)N(Cc1ccncc1)c1nc2c(F)cccc2s1 10254259 MDZNLCQJYLAAKD-UHFFFAOYSA-N 393.443 4.443 0 40 GIAB COc1cc(CCC2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc(OC)c1 11128353 FLWKCSGBQDBJKM-UHFFFAOYSA-N 396.531 4.255 0 40 GIAB Cc1cnc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)s1 11367505 UFXCLEGZSFNJIS-UHFFFAOYSA-N 385.449 4.152 0 40 GIAB Cc1ncc(CN2[C@@H]3CC[C@@H](C3)[C@@H]2COc2cccc(C(F)(F)F)c2)cn1 12085324 NCTYQIORPXTQPL-WDYCEAGBSA-N 377.410 4.236 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1 12732661 YTAZHJXZLZPFEG-INIZCTEOSA-N 378.234 4.385 0 40 GIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nc4c(C)cccc4s1)(C3)C2 12746063 LGRCWNHLMXDVNZ-XFKLWTPLSA-N 383.517 4.018 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)c1 12787331 XOLBBAAHDCBFET-UHFFFAOYSA-N 390.439 4.458 0 40 GIAB Cc1c(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)oc2ccc(F)cc12 12886525 ROYMUMFMDGDFFO-UHFFFAOYSA-N 394.324 4.008 0 40 GIAB C[C@@H](OCCCNC(=O)c1cc(F)ccc1Br)c1ccccc1 12974210 MATIVNPXYRSZQE-CYBMUJFWSA-N 380.257 4.486 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccc2ccccc2c1 13000988 WGRIFCNMJYORQK-UHFFFAOYSA-N 396.874 4.141 0 40 GIAB Cc1ccc(C)c(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccncc2)c1 13748916 YOZFSRBUPQUJBP-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1 13845380 RWANDIDSFNHUPW-QZTJIDSGSA-N 383.831 4.239 0 40 GIAB CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(Br)cc1 15838888 HZEAZNDZQDBBFP-UHFFFAOYSA-N 399.288 4.341 0 40 GIAB O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1cccc(C(F)(F)F)c1 16838553 RRYLTZTZCVZAHR-UHFFFAOYSA-N 390.317 4.019 0 40 GIAB COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccccc3OC)sc2c1 16851091 FKXKSQLGTYQVRZ-UHFFFAOYSA-N 394.456 4.060 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(Cl)cc1)N1CCOCC1 20146095 IXGBKNMLTKOBNU-QGZVFWFLSA-N 398.812 4.371 0 40 GIAB c1ccc2c(-c3nnc(SC[C@H]4CCCCO4)n3C[C@H]3CCCO3)c[nH]c2c1 20833739 MCQIHXUCXIIKLH-HZPDHXFCSA-N 398.532 4.267 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 21281155 QPKQGGYTERHFQX-MRXNPFEDSA-N 380.517 4.169 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1 21396896 UAUBOUGZRSKDST-AWEZNQCLSA-N 398.434 4.308 0 40 GIAB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@]21C 21986311 ONKUMRGIYFNPJW-JHHQKPEOSA-N 384.516 4.426 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C 22001968 WCTRJMGYUVUIDG-ZDUSSCGKSA-N 380.535 4.371 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(C(=O)c2ccoc2)CC1 22965912 ZHJRNCRMZJVWMM-UHFFFAOYSA-N 382.247 4.013 0 40 GIAB CN(C)[C@H](CNC(=O)COc1ccc(-c2ccccc2)cc1)c1cccs1 24527364 YYVCVDFNAMUSRA-HXUWFJFHSA-N 380.513 4.213 0 40 GIAB COc1cc(CNC(=O)Cc2c(C)[nH]c3ccc(F)cc23)ccc1OC(F)F 24573668 FKOLSUUNTYNNNV-UHFFFAOYSA-N 392.377 4.084 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)NCc1cn2ccccc2n1 24627792 OOEXCGFYQLCJGZ-UHFFFAOYSA-N 384.483 4.356 0 40 GIAB O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1-c1cccs1 24780181 JOZZBBJWVUDCQA-UHFFFAOYSA-N 380.494 4.493 0 40 GIAB Cc1cc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c(C)n1Cc1ccccc1 25545423 OMXBYAFSOXQTQP-UHFFFAOYSA-N 375.472 4.107 0 40 GIAB CCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(N2CCN(C)CC2)cc1 29766047 ARBQMUMIOCQKRL-OUKQBFOZSA-N 389.499 4.399 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H]1CCCCN1C(=O)c1cccs1 30815371 AITUSCXPLZDWBV-HNNXBMFYSA-N 392.908 4.352 0 40 GIAB Fc1ccccc1-c1ccc(CNCc2cccnc2N2CCOCC2)s1 30901531 CZTJFOFZSGRNTI-UHFFFAOYSA-N 383.492 4.076 0 40 GIAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(F)c1 32116531 ALVHSKOUUPQWSE-UHFFFAOYSA-N 389.018 4.309 0 40 GIAB Cc1ccc(CNC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 32578942 FZOGYGSECGEBEX-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB Fc1ccc(-c2cc3ncnc(NCc4nnc5ccccn45)c3s2)cc1 32717253 NOCLDGZPWLTBON-UHFFFAOYSA-N 376.420 4.152 0 40 GIAB COCc1cccc(C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)c1 32817201 RRAYDHBHWASJKC-UHFFFAOYSA-N 375.350 4.290 0 40 GIAB O=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)CCC2=O)cc1 32910882 WFUZXCRBEAHVDB-UHFFFAOYSA-N 385.419 4.364 0 40 GIAB CCOC(=O)c1c(NCCc2cccs2)c2ccc(Cl)cc2[nH]c1=O 33256894 SZEJTLOKVKLVAI-UHFFFAOYSA-N 376.865 4.074 0 40 GIAB CC(C)[C@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1 40067914 XGJYAPYYKZKRTM-QFIPXVFZSA-N 379.504 4.006 0 40 GIAB Cc1nnc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)s1 40140578 FYYKERYHKXLVSK-UHFFFAOYSA-N 394.250 4.033 0 40 GIAB Cc1cc(NC(=O)Cc2csc(-c3ccco3)n2)n(Cc2ccccc2)n1 44049937 ATQRLGGXIADOGP-UHFFFAOYSA-N 378.457 4.138 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC(Oc2nc3c(F)cc(F)cc3s2)CC1 49434716 COFHBLMQEHAKOM-ONEGZZNKSA-N 390.411 4.251 0 40 GIAB COc1ccc(C2(CNC(=O)Cc3cn(C)c4ccccc34)CCCC2)cc1 49521479 HYLUZDAMXLQAJK-UHFFFAOYSA-N 376.500 4.358 0 40 GIAB CC(C)(CO)N1COc2c(Cl)cc3c(-c4ccccc4)cc(=O)oc3c2C1 57134918 KITOTFXMVVCNBR-UHFFFAOYSA-N 385.847 4.036 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)N[C@@H]2CCSc3ccc(F)cc32)c1C 57610025 ZAGYWLJACLGPIT-MRXNPFEDSA-N 389.496 4.225 0 40 GIAB C[C@H](CC[C@@H]1CCCO1)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 58163638 COQBKVAYMNYJAC-UZLBHIALSA-N 381.476 4.408 0 40 GIAB O=C(CCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)NC1CCCCC1 58414195 UVSOAEKAXDHWKN-UHFFFAOYSA-N 376.928 4.074 0 40 GIAB CC(C)(NC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc2c(c1)OCCO2 58440575 UBWKFPOLLDHYHA-UHFFFAOYSA-N 391.467 4.287 0 40 GIAB c1ccc2c(c1)O[C@@H](c1ccncc1)N1N=C(c3ccc4c(c3)OCCO4)C[C@H]21 67321551 KRURAQFPRFYHBD-XXBNENTESA-N 385.423 4.095 0 40 GIAB COc1ccccc1NC(=O)CSc1ncnc2c(-c3ccccc3)c[nH]c12 71328108 HHHCGEZCEVVSMF-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 71844310 PSDHGSPEOSOGSS-NHCUHLMSSA-N 394.515 4.317 0 40 GIAB Cc1c(NC(=O)COc2cccc(NC(=O)C3CC3)c2)sc2c1CCCC2 72297883 WGJGSUSKRWSFFW-UHFFFAOYSA-N 384.501 4.301 0 40 GIAB CN(C(=O)c1cccnc1SC(F)F)c1nnc(-c2ccccc2)s1 72314244 KWAMIQCLRUIURI-UHFFFAOYSA-N 378.429 4.191 0 40 GIAB COc1ccc(C2=NN(C(=O)C(C)(C)C)[C@@H](c3cccc4nccnc34)C2)cc1 72314695 WPFDQNOQDWBLGE-HXUWFJFHSA-N 388.471 4.362 0 40 GIAB Cc1cc(C(=O)N2CCC(c3[nH]ncc3-c3ccncc3)CC2)c(C2CC2)o1 72334798 VTWROHKFIIJQLE-UHFFFAOYSA-N 376.460 4.270 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349402 GHFFQJOULXALKL-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB CC(C)n1cc(CCC(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc21 72404671 AAXDVDNAISWQHF-UHFFFAOYSA-N 387.487 4.433 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCC[C@@H](C(F)(F)F)C1 84403105 UVICOQBRBAEAKS-CQSZACIVSA-N 398.347 4.249 0 40 GIAB O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 95954703 LVOPALAULSIDFM-ZIAGYGMSSA-N 390.340 4.167 0 40 GIAB c1cncc([C@H](NCCc2nnc3n2CCCCC3)c2cc3ccccc3o2)c1 95996241 JMSJXLRFQNOEAI-QHCPKHFHSA-N 387.487 4.067 0 40 GIAB COc1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)cc1 100419810 MPOFRYBAZWQVPR-PMACEKPBSA-N 383.467 4.151 0 40 GIAB CCOc1ccccc1N1C(=O)C[C@H](Nc2ccc(Cl)c(Cl)c2)C1=O 101276205 AFOYTBWQTNWVQN-AWEZNQCLSA-N 379.243 4.136 0 40 GIAB Cc1cc(C)n(-c2ccc(CNC(C)(C)c3ccc4c(c3)OCCO4)cc2)n1 101550088 RNSOVSHZNHUHPP-UHFFFAOYSA-N 377.488 4.285 0 40 GIAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc21 106753931 LIDZWNUIPQXULA-YVLHZVERSA-N 386.473 4.039 0 40 GIAB C[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)N[C@H]1CCCC[C@@H]1C 108319292 QHQZLLNWULXNRK-QYWGDWMGSA-N 381.472 4.299 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2 108924817 CPLCIEQZFQUVJY-UKTARXLSSA-N 390.936 4.225 0 40 GIAB O=C(O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1 210410624 TWJAFDQLAIHVOJ-DHDCSXOGSA-N 389.816 4.044 0 40 GIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCS[C@H](c2ccco2)CC1 219451462 JUVUQAIJRPADDC-AWEZNQCLSA-N 392.329 4.455 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@H](c3cccs3)CC2)cc1 219533799 IZXCPPCYVILCQF-SFHVURJKSA-N 376.547 4.189 0 40 GIAB COC(=O)c1cn(C(=O)C2CCN(Cc3ccc(C)cc3)CC2)c2ccccc12 222624888 ANGIMSDZPDJPSO-UHFFFAOYSA-N 390.483 4.289 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223546728 GFOKZKVOVGIJLE-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)cc1 223779218 PKDZZOCILVWOSB-PMACEKPBSA-N 378.501 4.089 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224313626 AJMIJFYCYAYQIJ-CQSZACIVSA-N 394.924 4.002 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224658462 RALFOLIJFRHCJL-LJQANCHMSA-N 398.572 4.253 0 40 GIAB Cn1cc(CC(=O)NCc2ccc(Oc3nccs3)cc2)c2ccccc21 239611761 FDSZQDNSYLPOLV-UHFFFAOYSA-N 377.469 4.286 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CCCN(C/C=C/c3ccco3)C1)CC2 253589002 FSMFKTXHTIZVEI-GYAHQXATSA-N 396.531 4.394 0 40 GIAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccccc2)c1 257306224 STJLECHRHSHVFE-UHFFFAOYSA-N 375.424 4.089 0 40 GIAB Cc1cc(-c2cccnc2)nn1CCNC(=O)Nc1ccc(C(F)(F)F)cc1 390826302 HRMLDSMTKFZVRO-UHFFFAOYSA-N 389.381 4.094 0 40 GIAB c1ccc2c(c1)ncn2-c1ccc(CN2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)cc1 552203628 YDZZUOLKZVACSG-IBGZPJMESA-N 398.514 4.401 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)cc1)C1(c2ccc(F)cc2)CC1 575609363 BCOHTAFYMGJFLQ-HXUWFJFHSA-N 381.472 4.436 0 40 GIAB CN(C)[C@@H](CNC(=O)C1(c2ccc(F)cc2)CC1)c1csc2ccccc12 575621778 UHHZQJQTEFHTMI-IBGZPJMESA-N 382.504 4.491 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3cn[nH]c3)cs2)cc1 585294951 LSRDBOOMWCFJTK-GOSISDBHSA-N 381.505 4.018 0 40 GIAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2)CC1 643570550 IYAYSKRUUZVCPZ-UHFFFAOYSA-N 386.580 4.379 0 40 GIAB CCc1ncc(CN2CCC(Cc3cccc(Nc4nccs4)n3)CC2)cn1 2037834669 BEDZBYCRRRHLSQ-UHFFFAOYSA-N 394.548 4.089 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(c1cc(C)on1)C3=O 704050 WAUZYUSQTJAUOJ-LJQANCHMSA-N 390.370 4.287 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 841766 OZQSSPXFSIDOQX-JXAWBTAJSA-N 378.453 4.166 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CNc3ccc(C)c(C)c3)C2=O)cc1OC 1204752 DSYRXDGGAKUYFB-ODLFYWEKSA-N 398.484 4.427 0 40 GIAB Cc1ccc([C@H]2CC(=O)Nc3sc4c(c32)NC2(CCCCC2)NC4=O)cc1 2205297 XLINVNVAHGPNHQ-CQSZACIVSA-N 381.501 4.346 0 40 GIAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1 2278064 SOANCBHIZCWGRN-UHFFFAOYSA-N 375.247 4.474 0 40 GIAB CCCCOc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1 2466871 FXDYWKXXOJNNKB-UHFFFAOYSA-N 393.468 4.340 0 40 GIAB Cc1cccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)c1 2711594 UWDLXKQFODUTNO-UHFFFAOYSA-N 396.537 4.442 0 40 GIAB O=C(CSCc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1 3031671 PZUBWZDOQWVQAH-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)N(C)C(=S)N1C 3220835 LHIOYEDUZMFXTO-GOSISDBHSA-N 385.920 4.456 0 40 GIAB CCCCOc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 4348373 UEJTURSGAAAKGG-UHFFFAOYSA-N 384.457 4.499 0 40 GIAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)c(F)c3)co2)n1 4518833 DUTPPTYORZLVCG-UHFFFAOYSA-N 395.408 4.194 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(C)s2)N3)C1 4554872 KLCJGXFQYMGTIX-AWEZNQCLSA-N 377.491 4.062 0 40 GIAB CC(C)(C)C1CCC(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 4977495 YQHYGXNGOMCUTB-UHFFFAOYSA-N 375.553 4.467 0 40 GIAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1 5269452 ZCIANBMIIIQQAK-JXFKEZNVSA-N 380.488 4.226 0 40 GIAB COc1ccc(C2=NO[C@@H](COC(=O)c3ccc(Cl)cc3Cl)C2)cc1 5278031 DBQMAEBRAMYHHX-CQSZACIVSA-N 380.227 4.352 0 40 GIAB O=C(COC(=O)COc1cccc(Cl)c1)Nc1cc(Cl)ccc1Cl 5802338 RFCFYRVJBGQODJ-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(F)cc1 6331149 WKOFNJVHVRPEBS-JXMROGBWSA-N 381.234 4.243 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)[C@@H]1C 6586339 ANJPOAVGPAPQDL-HMFYCAOWSA-N 379.500 4.380 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(F)c(F)c1 6648388 RVBUOOYLZDNYRD-UHFFFAOYSA-N 389.214 4.045 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1C 6732336 HXUMAVBHTQBNEZ-HXUWFJFHSA-N 392.484 4.403 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COC(=O)COc1ccc2ccccc2c1 6886317 IZOUZECMZUNJSI-UHFFFAOYSA-N 383.831 4.362 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O 7078112 YUZZZDFWUPWRHN-XNFYSYIQSA-N 387.379 4.083 0 40 GIAB Cc1cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)s1 7286870 XOUULSYIWQYREA-UHFFFAOYSA-N 396.390 4.160 0 40 GIAB CCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1 7780533 OVASUHUMLNOQRP-UHFFFAOYSA-N 393.603 4.493 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8122888 RECXSLYJQQGNEU-UHFFFAOYSA-N 379.435 4.213 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)cc1C 8571596 KPMSIBHVBGNBLC-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)/C=C/c1ccsc1 8729182 ZSAJOGDHUYRSJR-CMDGGOBGSA-N 396.468 4.030 0 40 GIAB Cc1ccc(-n2ccnc(SCC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1 9320442 XXZDFPSEGJQVGG-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB CC(C)n1nnnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9548627 UYIAFYVUHJMSJD-LJQANCHMSA-N 377.473 4.452 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc3n2CCN3c2ccccc2)c(C)c1 9573898 HIGHQJOKZRRKOF-UHFFFAOYSA-N 393.516 4.086 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2c1)Nc1nc2ccc(F)cc2s1 10732971 BVDMLBVGYHAJFF-UHFFFAOYSA-N 380.400 4.384 0 40 GIAB CC(C)OC(=O)C[C@@H](NC(=O)c1ccc2[nH]cnc2c1)c1ccccc1Cl 10737647 NJRXMTFTDWCORV-QGZVFWFLSA-N 385.851 4.029 0 40 GIAB CCc1ccc(O[C@H](C)C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1 11913979 JSCPZIZXUOHQDQ-OAHLLOKOSA-N 395.459 4.492 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccccc2F)cc1 12062741 NTBFCDYURRBCDC-KRWDZBQOSA-N 399.422 4.461 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCOCC3)c(C)c12 12322191 ZHZDMDVTYRLKBI-UHFFFAOYSA-N 387.892 4.101 0 40 GIAB CCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(C)cc2)c2ccccc21 12412015 KOBUYOSNRTVJOR-DEOSSOPVSA-N 383.451 4.287 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)[C@@H]1CCCN(C(=O)c2cccs2)C1 12527909 JCJKKKFHPCHECP-CYBMUJFWSA-N 399.903 4.441 0 40 GIAB C[C@H]1CN(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C[C@@H](C)O1 12533000 FJFSJUBCBUUEFM-OKILXGFUSA-N 399.541 4.086 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(N3CCCCC3)cc2)c1 12550119 JKRRAEXVGIKOGK-INIZCTEOSA-N 383.492 4.133 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)[C@@H](C(=O)NC1CC1)c1ccc(F)cc1 12747705 YQCOIRFQORFABD-GOSISDBHSA-N 380.385 4.296 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 12748831 ORGZPSGZHYEFTR-INIZCTEOSA-N 377.444 4.401 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@H](C)c3ccc(F)cc3)cs2)c1OC 12823579 LESLBKFGVXHRAW-GFCCVEGCSA-N 386.448 4.457 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1 13023621 ZPXUKSYGGFGBLK-UHFFFAOYSA-N 386.923 4.278 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc(C)cc2)o1 15881468 HRNQCRQTZNJQPZ-UHFFFAOYSA-N 388.471 4.269 0 40 GIAB Cc1ccc(-c2nc(CC(=O)NCCCN(C)Cc3ccccc3)cs2)cc1 18232723 VOEAXRVHOHNOKH-UHFFFAOYSA-N 393.556 4.299 0 40 GIAB C[C@H](Sc1ccc(F)c(F)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C 18594323 MDEOBHDWNSWHMM-NSHDSACASA-N 376.428 4.209 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1ccc(F)cc1F 19238574 NBDTXQLNVNTERG-UHFFFAOYSA-N 380.504 4.059 0 40 GIAB CC(C)CC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 19446657 WXOUJDFYQJEDSB-XXBNENTESA-N 383.511 4.336 0 40 GIAB CC[C@@H](NC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(C)nn(CC)c1C 19656091 IWXGWZSHBQCEIY-HXUWFJFHSA-N 379.508 4.203 0 40 GIAB O=C(CCc1ccccc1)Nc1ccc2c(c1)N(C(=O)c1cccnc1)CCC2 19819167 DPHHNPRXQFZENN-UHFFFAOYSA-N 385.467 4.246 0 40 GIAB CC(C)CCOc1ccc(-c2ccnc3nc(N4CCCC4)[nH]c(=O)c23)cc1 19973894 YWELMMPMKZZQCD-UHFFFAOYSA-N 378.476 4.010 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 20050484 VVVLJGAOHNMIAM-LIRRHRJNSA-N 377.868 4.090 0 40 GIAB COc1ccc(CN(C)C(=O)CCSc2ccc(Cl)cc2)cc1OC 20110919 XHVJVLLNIDIFIE-UHFFFAOYSA-N 379.909 4.498 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1 23112219 GSOBJIBRZJSPTF-QFBILLFUSA-N 386.879 4.149 0 40 GIAB O=C(CCc1ccccc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 23137363 FVZZHKNAICYWEY-UHFFFAOYSA-N 397.569 4.149 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc3ccccc23)c1 26527603 INMCVPNJIMHQPC-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(OC(C)C)cc2)cc1C 27746418 KDAYWLAYGDSDJA-UHFFFAOYSA-N 381.432 4.483 0 40 GIAB O=C(Nc1ncc(Br)s1)c1ccc(Cn2cc(Cl)cn2)cc1 27969646 MEALXPMDZSKREL-UHFFFAOYSA-N 397.685 4.056 0 40 GIAB COc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)sc2c1 27977002 PYUFHIBOIUAEAF-UHFFFAOYSA-N 378.457 4.360 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)N1CCC[C@H]1c1cccs1 28079028 SIKPLSQBLGQMAW-JSGCOSHPSA-N 375.515 4.207 0 40 GIAB CC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 30880125 PWOLVDNLKDSJTA-VABKMULXSA-N 396.575 4.416 0 40 GIAB biogenic,in-vitro CCC[C@H](NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 32719120 UEFQOINNQTVVFQ-LPHOPBHVSA-N 397.471 4.051 0 40 GIAB C[C@@H](OC(=O)c1cc2ccc(F)cc2s1)C(=O)Nc1ccc(N(C)C)cc1 32739676 RMZWAHDPDATBBW-GFCCVEGCSA-N 386.448 4.290 0 40 GIAB O=C(CCSCc1nc2ccccc2s1)Nc1ccc2c(c1)OCCO2 32778826 NQQLVLJFWSWJND-UHFFFAOYSA-N 386.498 4.330 0 40 GIAB c1ccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)cc1 33262454 WWIVZIRMWGACKP-UHFFFAOYSA-N 390.424 4.215 0 40 GIAB O=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccccc1Cl 35598088 ASLLEXRILJGVBL-UHFFFAOYSA-N 390.834 4.312 0 40 GIAB CCn1ncc2c(C(=O)Nc3cccnc3Cl)cc(-c3ccccc3)nc21 36616483 JZYZJHNAQSABIK-UHFFFAOYSA-N 377.835 4.419 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)Nc1ccc(OC)c(OC(F)F)c1 40049979 DMCDOGFRUQQACB-GFCCVEGCSA-N 380.391 4.134 0 40 GIAB CN(C)CC1CCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1 40151188 JFLQXRHSTADLHX-UHFFFAOYSA-N 390.547 4.400 0 40 GIAB O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cc(-c2ccco2)on1 43939710 JXUAUOMBAVLQDT-UHFFFAOYSA-N 378.413 4.156 0 40 GIAB c1coc(Cn2c(SCc3noc(-c4cccs4)n3)nnc2C2CC2)c1 48340163 WPABVBHFDIFAER-UHFFFAOYSA-N 385.474 4.201 0 40 GIAB Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCC(C)CC4)C3)nn2)cc1C 48990525 ABGSTLMMCXRZKW-OAQYLSRUSA-N 392.547 4.235 0 40 GIAB CN1CCc2c(c3cc(F)ccc3n2CCC(=O)Nc2ccc(Cl)cc2)C1 49548466 BDGHORGENQLSHE-UHFFFAOYSA-N 385.870 4.451 0 40 GIAB C[C@@H](NC(=O)N(C)Cc1cnn(Cc2ccccc2)c1)c1ccc(F)c(F)c1 53603441 DMQUWTFYJWNGNC-OAHLLOKOSA-N 384.430 4.112 0 40 GIAB CC(C)N(C(=O)CNc1ccccc1I)c1ccccc1 57739408 VPFPTJOQJGSTCL-UHFFFAOYSA-N 394.256 4.145 0 40 GIAB CCCC(=O)N[C@H]1CCCN(C(=O)c2sc(-c3ccc(C)cc3C)nc2C)C1 60352643 SPAIHLXCPFAXNE-KRWDZBQOSA-N 399.560 4.256 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)Nc1nnc(COc2ccccc2)o1 61974004 UUPFHASBOUYAEA-UHFFFAOYSA-N 389.864 4.423 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3SCC(N)=O)cs2)c(C)c1 63903270 PTBHYXJBMMHYHM-UHFFFAOYSA-N 397.525 4.257 0 40 GIAB C[C@@H](COCC(F)(F)F)NC(=O)N1CCC[C@H]1c1nc2ccccc2s1 65484297 WWHHQZOHOQLTGJ-AAEUAGOBSA-N 387.427 4.110 0 40 GIAB COc1ccc2c(c1)CCc1cc(C(=O)N[C@@H](C)c3c(C)nn(C)c3C)sc1-2 65608241 GSSJLMZGMLJBJT-LBPRGKRZSA-N 395.528 4.364 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)C12CCCC2 71283850 SSKJLLKWKFYBLW-HXUWFJFHSA-N 377.488 4.373 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)CN1Cc2ccccc2C1 84064641 CPLCKPYWXIJNHB-AWEZNQCLSA-N 395.503 4.451 0 40 GIAB CCOc1cc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)ccn1 84805131 DKOFILQIZVWJMZ-IAGOWNOFSA-N 393.512 4.456 0 40 GIAB C[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@H]1CCN(c2ccccc2)C1 95447712 CYRHEAIRXFQTMM-HZPDHXFCSA-N 397.569 4.420 0 40 GIAB Cc1n[nH]c(-c2ccc(Cl)cc2)c1CC(=O)N1CCO[C@H](c2ccccc2)C1 95475052 UWMCMASNOIXBDL-FQEVSTJZSA-N 395.890 4.181 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2ccn(-c3ccccc3)n2)n2ccccc12 96154753 PFCBCSPHTIURAP-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB C[C@H](CCCOc1ccccc1C(N)=O)N[C@H](c1cc(F)ccc1F)C1CC1 97162378 GUCHTVJBFCKGEI-SZNDQCEHSA-N 388.458 4.352 0 40 GIAB Cc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(Cc4ccco4)c(=N)c32)cc1 101365427 IULNVYCUCVBNKS-FQEVSTJZSA-N 385.423 4.304 0 40 GIAB COc1ccc(CN(C)C(=O)COc2ccc(Cl)cc2Br)cc1 115037399 RFTQOOHAYDNNRH-UHFFFAOYSA-N 398.684 4.149 0 40 GIAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1 208002402 ZXIOKWIEDTWLLE-GOSISDBHSA-N 393.528 4.178 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219371776 YICALGVGPCOEJG-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB CCCCc1ccc(NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)cc1 220134485 KMBBJLSDWPVPJM-KRWDZBQOSA-N 388.533 4.131 0 40 GIAB Cc1cc(C)c(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c(C)c1 222555306 LTJYOGQUGKYJNF-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 222976743 WEZRFMAZHSBAFC-SFHVURJKSA-N 398.522 4.435 0 40 GIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCC(C)C)c1ccccc1 223549100 CJSTUTZZDAFROH-QHCPKHFHSA-N 396.531 4.337 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)NCCOc1ccc2ccccc2c1 223641425 ZGJMIGXENATXOY-UHFFFAOYSA-N 375.468 4.293 0 40 GIAB Cc1cccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1 223689468 KVZRHYKQIZFNRI-STZFKDTASA-N 390.508 4.452 0 40 GIAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(Cl)cn1 224015045 SWQFQQABMVBDSS-UHFFFAOYSA-N 396.343 4.423 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)c1 225068014 DPZCXYUPYCAHSB-AWEZNQCLSA-N 384.501 4.438 0 40 GIAB O=C(COc1ccccc1)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225260740 KYPXTNANAQBPIU-YBFXNURJSA-N 395.509 4.158 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 225607550 NMCJTBWFSJBVEZ-INIZCTEOSA-N 380.488 4.110 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 225860764 DORPWLMQUDFCRA-INIZCTEOSA-N 386.923 4.438 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4nc(C)cs4)n3)CC2)c(C)n1 257210631 BVNKOKJQKXUCOS-UHFFFAOYSA-N 396.564 4.495 0 40 GIAB Cc1cccc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3)n1 257270665 MVEAMRTXNLRTPD-XRTSLUGZSA-N 389.543 4.137 0 40 GIAB Cc1cc(O)cc([C@@H]2CCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257286550 PLZPHJYMDWCKBA-OAHLLOKOSA-N 378.428 4.043 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257291199 QGBROFVRFNHRHY-SFHVURJKSA-N 382.851 4.076 0 40 GIAB COc1cccc2cc(C(=O)NCCc3ccc(-c4ccoc4)s3)c(=O)oc12 390830382 KRUDYVBWJHPOCX-UHFFFAOYSA-N 395.436 4.096 0 40 GIAB CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 408628803 ARADPCKYIQKHDC-UHFFFAOYSA-N 399.922 4.287 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2ccccc2OC)cc1 408846750 YXDUCOHBFSWQHT-LTGZKZEYSA-N 399.450 4.323 0 40 GIAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1O 409008453 YXQNMIJEZHGEMZ-WJDWOHSUSA-N 389.860 4.333 0 40 GIAB Cc1cc(CN2CC[C@@H](OCc3c(C)noc3C)C2)c(OC(F)F)cc1C 585084589 JMFUXTFEDSBGGK-QGZVFWFLSA-N 380.435 4.301 0 40 GIAB O=C(C1CC1)N1CCCN(Cc2ccccc2)CCNCc2ccc(Cl)cc21 1615193020 WFEDRTYRPPZFHG-UHFFFAOYSA-N 397.950 4.079 0 40 GIAB O=C(NC[C@@H](O)c1cc(-c2ccco2)cs1)c1ccccc1Br 1775967892 FTOPUDWZSCTNMC-CQSZACIVSA-N 392.274 4.234 0 40 GIAB Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1C 634101 UFBLPTWYQWBVLQ-UHFFFAOYSA-N 389.455 4.408 0 40 GIAB COC(=O)[C@@H](C)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 639301 XXDODPNUDPIETE-LLVKDONJSA-N 381.409 4.010 0 40 GIAB biogenic COc1ccc(C(=O)N2c3ccccc3C(=O)O[C@@H]2c2ccc(OC)cc2)cc1 727436 PEUKMVGOHZQNRH-JOCHJYFZSA-N 389.407 4.220 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccncc1 796393 DXMGNNXUOUPUTA-UHFFFAOYSA-N 395.532 4.352 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 869780 WIRXSYHHCDRBNT-UHFFFAOYSA-N 387.789 4.081 0 40 GIAB CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2oc1=O 941565 VQLMGFGECRPHGP-UHFFFAOYSA-N 399.830 4.051 0 40 GIAB CCOC(=O)C1=C(C)C(Cl)=N/C1=C/c1[nH]c(Cl)c(C)c1C(=O)OCC 1595865 WZORZTRCOMWTBQ-YRNVUSSQSA-N 385.247 4.025 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Cl)c2)N2C(=O)CCSC2=N1 2502027 XWLSIGDMYYIQKH-QGZVFWFLSA-N 392.908 4.189 0 40 GIAB CN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccc(Cl)cc1 2693634 WSMJUEMJFROOFF-UHFFFAOYSA-N 397.931 4.034 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)no1 2705473 QJKCSULGHWNGAW-GOSISDBHSA-N 392.798 4.493 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1c(Cl)cccc1Cl 3216307 ISYWBIZHDSFKEA-LBPRGKRZSA-N 378.255 4.057 0 40 GIAB CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O 3251863 PZQCGLZARLTFSZ-UHFFFAOYSA-N 377.469 4.263 0 40 GIAB CC(=O)CCc1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 3446197 VIFSDXCAZPQVTK-UHFFFAOYSA-N 387.479 4.493 0 40 GIAB C[C@@H]1Oc2ccccc2C=C1/C=C/[C@@]12NC(=O)CCN1c1ccccc1C2(C)C 3999955 AVPZXSGAQAKXEK-BLNMGIEWSA-N 386.495 4.421 0 40 GIAB biogenic COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC2(OC(C)=O)OC(C)=O 4026637 LMOAKIHOZGZJJD-MBDNFAEBSA-N 386.488 4.374 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H](c1cccnc1)N1CCN(c2ccccn2)CC1 4192061 BYCMQZJACVEHRI-DEOSSOPVSA-N 383.499 4.178 0 40 GIAB O[C@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4192507 VWROENVTHCVTHF-CVEARBPZSA-N 393.314 4.231 0 40 GIAB aggregator CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 4518036 XIWMGZQNGZKQPF-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cccc(Cl)c3)n2)cc1 4735566 ZFUXBXVOYKCSEQ-KRWDZBQOSA-N 383.835 4.376 0 40 GIAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccco3)nc12 5265366 AOCHMQTZEATWBM-UHFFFAOYSA-N 395.440 4.149 0 40 GIAB Cc1ccc2c(c1)C1=C([C@@H](c3cccs3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 5516555 NPKPSTXPHUZRKY-NHCUHLMSSA-N 399.479 4.256 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)cc1C 6471753 LCOKZZNRHOHBSR-UHFFFAOYSA-N 382.441 4.151 0 40 GIAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3Cc4ccccc4[C@@H]32)cc1 6606383 DBNZSTWAWLVZQS-ULQDDVLXSA-N 395.505 4.169 0 40 GIAB Clc1ccc(/C=C/c2nn3c(-c4cnccn4)nnc3s2)c(Cl)c1 6668728 KNZXEGPRUHRALD-DUXPYHPUSA-N 375.244 4.120 0 40 GIAB CC[C@H](C)NCc1cc(Br)c(OCc2cccnc2)c(OC)c1 6870768 LYKZEHKIQVKFHR-ZDUSSCGKSA-N 379.298 4.320 0 40 GIAB NC1=Nc2nc3ccccc3n2[C@@H](c2ccc(-c3nc4ccccc4s3)o2)N1 7127512 SRBBXKYRRPAGGQ-KRWDZBQOSA-N 386.440 4.002 0 40 GIAB Cc1cccc(OC[C@@H](O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1 7203458 CMJVQRRHVHEVKN-MRXNPFEDSA-N 399.491 4.260 0 40 GIAB O=C(OCc1cn2ccccc2n1)c1ccccc1OCCOc1ccccc1 7802694 CSULZDOOKDCMRB-UHFFFAOYSA-N 388.423 4.149 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)cc1C 7929216 RQJIAVJZQLTEHT-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(-n2cncn2)cc1 7989406 OHQBPBWAWLXTDD-UHFFFAOYSA-N 382.467 4.219 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc2ccccc2n1)c1ccc(Cl)cc1 8118034 JJCCCRINIKVKDB-LJQANCHMSA-N 376.847 4.141 0 40 GIAB CN(C)CCCN(C(=O)Cc1cccs1)c1nc2ccc(F)cc2s1 10061690 MDGROIYCSGMULF-UHFFFAOYSA-N 377.510 4.024 0 40 GIAB COc1cc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)cc(OC)c1 10139879 VBXDITVKTNIEQB-UHFFFAOYSA-N 393.487 4.003 0 40 GIAB O=C(Nc1ccccc1)C1=C(Nc2ccccc2F)c2ccccc2S1(=O)=O 10823518 MJLHWTZEYPVCKL-UHFFFAOYSA-N 394.427 4.032 0 40 GIAB Cc1nc2c(c(SCC(=O)Nc3nc(-c4ccccc4)cs3)n1)CCC2 12017051 WTPUNNQXPXTGIM-UHFFFAOYSA-N 382.514 4.128 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1 12062607 CZOVYQULSPUSHQ-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB Cc1cccnc1NC(=O)c1cc(Br)c(Br)s1 12528301 PILXNIYKSMICHA-UHFFFAOYSA-N 376.073 4.229 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)no2)cc1 12637952 BXIWPOOEVZKSEI-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB Cc1oc(-c2ccccc2)nc1CN1C(=O)[C@H](C)N(c2ccc(F)cc2)C1=O 12753544 XEDKTFQTLBQGCB-ZDUSSCGKSA-N 379.391 4.146 0 40 GIAB CCc1cc2c(CN3CCC[C@H]3c3ccc(OC)cc3)cc(=O)oc2cc1O 12766635 ZMKRSQDXGRNHMG-FQEVSTJZSA-N 379.456 4.407 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(C(=O)O)cc3C)cc2)cs1 12857414 YKRNWPQIEWZWOC-UHFFFAOYSA-N 382.441 4.289 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cccc(Cl)c4)CC3=O)c2c1 12863014 QJLGSFSLWCXJBK-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)N(C)[C@@H](C)c3cc4ccccc4o3)cnc12 12896643 GJVOHEVRZUYHST-INIZCTEOSA-N 389.455 4.061 0 40 GIAB COc1ccc(CN2CCCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 12929958 BOPMAVXWOUSGGA-UHFFFAOYSA-N 397.906 4.178 0 40 GIAB OC[C@H](CNc1ncnc2scc(-c3ccc(F)cc3)c12)Cc1ccco1 12937095 GBIUKHILTNXCDO-ZDUSSCGKSA-N 383.448 4.354 0 40 GIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1 12951045 TWSKDFSSQCKZCN-HSZRJFAPSA-N 389.455 4.432 0 40 GIAB O=C1c2ccccc2N[C@H](c2c(F)c(F)c(F)c(F)c2F)N1C[C@@H]1CCCO1 15503060 KHRSYKYHGFKZLM-YYSFKGJASA-N 398.331 4.128 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(Br)cc3F)sc2c1 15576635 WVGRYTITOPPSEX-UHFFFAOYSA-N 381.226 4.459 0 40 GIAB O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(F)cc1 16771386 LBRALFONZQUVGG-GUSDSWBTSA-N 382.416 4.057 0 40 GIAB COc1ccccc1NC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 17744820 FKCDWNYDVJSVFJ-UHFFFAOYSA-N 382.460 4.100 0 40 GIAB COc1cc(C)ccc1CN1CCCC[C@H]1c1cc(O)nc(-c2cccnc2)n1 19134034 HGNSLEBTHSBBSA-FQEVSTJZSA-N 390.487 4.288 0 40 GIAB Cc1cccc(CN2CCC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)n1 19236191 MWCYDUFZAYTTMJ-AREMUKBSSA-N 399.538 4.367 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)CC1=Cc2ccccc2OC1 19238570 WDDLRHMDEGCPKZ-UHFFFAOYSA-N 398.572 4.057 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)C1 19461667 RYYOHVNNKMYFDP-QKNQBKEWSA-N 395.547 4.266 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3c(c2)C[C@H](C)O3)cc1 19497887 MLCWVJIUGKXXFN-KRWDZBQOSA-N 388.467 4.256 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)C1 19528837 OPKITHAEXSJRJC-VWLOTQADSA-N 390.527 4.051 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(Cc2ccccc2)C1 19591297 LAKUVGJNIRMRJB-SANMLTNESA-N 399.538 4.320 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)c1 19796456 SIWLPTZSNZITQJ-UHFFFAOYSA-N 379.441 4.010 0 40 GIAB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CNCCCN(C)C 23873046 WJHHXFLGMDNHAN-UHFFFAOYSA-N 382.483 4.153 0 40 GIAB CCc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)sc1C 23890758 GCPSRLQQJZBCAJ-KRWDZBQOSA-N 389.517 4.256 0 40 GIAB CN1CCN(CC[C@@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)CC1 27579228 RBAQEFQJTOICJY-AZUAARDMSA-N 378.988 4.341 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1cccc2ccccc12 27662722 QGOKSPVEZGDBLJ-QFIPXVFZSA-N 394.902 4.297 0 40 GIAB O=C(Cc1cccc2ccccc12)N1CCC[C@H](c2nnc3n2CCCCC3)C1 32760534 DJPWSBPNAZFCGM-FQEVSTJZSA-N 388.515 4.106 0 40 GIAB CC(=O)Nc1ccc(C(=O)/N=c2/sccn2Cc2ccccc2Cl)s1 32879949 IPMWZCPFBGOPAA-LVZFUZTISA-N 391.905 4.012 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32901030 SZKVKKNCCOYIKJ-LLVKDONJSA-N 389.864 4.034 0 40 GIAB O=C(NCc1ccc(OCc2cccnc2)cc1)c1ccc(Br)cc1 32930317 HKSXCSZUWSPHBR-UHFFFAOYSA-N 397.272 4.353 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(CC(=O)c1c(C)[nH]c3ccccc13)CC2 34798955 WWGKRJJALJMHDL-HNNXBMFYSA-N 378.472 4.296 0 40 GIAB biogenic COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(C)cc1)C2 35290518 QDEBEFCYJZTPLT-FRIKZZABSA-N 378.516 4.319 0 40 GIAB Cc1cc(C(=O)NCCc2ccccc2)c2c(C)nn(Cc3ccccc3)c2n1 36616434 FCOOSUVJNORKOW-UHFFFAOYSA-N 384.483 4.069 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 48064197 QJFWIMSFJCQBJO-LJQANCHMSA-N 379.464 4.390 0 40 GIAB Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 48334007 JPTAPRWARRCYGY-LSDHHAIUSA-N 382.460 4.244 0 40 GIAB CC(=O)Nc1ccc(OC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 48825170 IERQXQBVBPSSOS-KRWDZBQOSA-N 393.226 4.050 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)N(C)Cc1cc(Br)cs1 52847902 RILCHGXLZMAIMN-LBPRGKRZSA-N 397.338 4.368 0 40 GIAB COc1ccc(-c2cn3c(CC(=O)Nc4cc(C)ns4)csc3n2)cc1 56900983 PEBBYBGPDSTVBE-UHFFFAOYSA-N 384.486 4.018 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c12 58391635 MCTDIEGJLRYETH-SFHVURJKSA-N 387.443 4.262 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 58644888 OFWLAOKRKRIDAF-UHFFFAOYSA-N 388.533 4.432 0 40 GIAB Nc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 67321197 UAQBPVHSIWZOKJ-UHFFFAOYSA-N 390.262 4.056 0 40 GIAB O=C(c1ccc2cc[nH]c2c1)N1CCO[C@H](c2ccc(Br)cc2)C1 67826616 MJJBKXZXIVHFGS-SFHVURJKSA-N 385.261 4.144 0 40 GIAB COC(=O)c1c(NC(=O)C[C@@H]2OC(=O)c3ccccc32)sc2c1CCCCC2 71821165 RGYLGRQMLRAWDG-HNNXBMFYSA-N 399.468 4.044 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCCSC[C@H]1CN1CCCC1 90609013 PEAJOSZVAOYTDE-JOCHJYFZSA-N 394.584 4.248 0 40 GIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1cnc2ccccn12)c1ccccc1 96102998 YPTISWKMMPLDKR-UZUQRXQVSA-N 399.450 4.096 0 40 GIAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccnc3)CC2)c1 96183736 XJWVHIPBLGTGCQ-DEOSSOPVSA-N 385.511 4.246 0 40 GIAB CC(C)Nc1nc(-c2cccc(F)c2)nc2c1CN(Cc1ccncc1)CC2 96254322 LVIYNYSNDYMTFM-UHFFFAOYSA-N 377.467 4.056 0 40 GIAB CC1(C)CC(NC(=O)Nc2ccc(OCc3cccnc3)cc2)CC(C)(C)N1 103245548 PNWXFAPQIGLZCE-UHFFFAOYSA-N 382.508 4.091 0 40 GIAB O=C(NCCC1=CCCCC1)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 107350112 BMRIHKJHXCINOS-FSSWDIPSSA-N 380.532 4.467 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Cl)c1 191581989 CMYQMNVMNVKBJT-UHFFFAOYSA-N 379.847 4.226 0 40 GIAB Cc1cc(OCC(=O)NCCSCc2ccco2)cc(C)c1Br 218835176 OPHVWGXOYDCNKB-UHFFFAOYSA-N 398.322 4.087 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224404785 SDAJEVHLOGFTFQ-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)c1 224521034 ADLJUFXOIMSTDP-VQTJNVASSA-N 378.501 4.212 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225000216 LHFRRUBZHPPMBB-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225004666 HHCACZHGORYGQO-QHCPKHFHSA-N 392.543 4.485 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(OCc2ccccc2)ncn1 225533698 XFNDYJXUXXKLSA-UHFFFAOYSA-N 391.324 4.466 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2cccc(OC)c2)c1 225554012 CZEDQXBRGPMYDA-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccnc(-c3ccsc3)c2)cc1OC 225756017 ZTWKPTRMLAHFPS-GQCTYLIASA-N 380.469 4.157 0 40 GIAB CCOc1cc(CNC(=S)Nc2ccc(OC)c(Cl)c2)ccc1OC 225770376 NUCRGPZXUCUANE-UHFFFAOYSA-N 380.897 4.243 0 40 GIAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccccc3Cl)cc2)CC1 225771959 OFOXSOUUKPCTOE-UHFFFAOYSA-N 389.952 4.300 0 40 GIAB Clc1ccccc1Cc1cccc([C@@H]2CN(Cc3cccnc3)CCO2)n1 257270299 MTPRDSHEHFKGEG-QFIPXVFZSA-N 379.891 4.294 0 40 GIAB COc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@H]3NC(=O)C(C)C 257326484 WXJGNQJDFQCVMS-HPWIQONQSA-N 389.511 4.489 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@H](O)c1ccc(-c2ccco2)cc1 585148055 BGJHPMDTPGPJAC-QGZVFWFLSA-N 386.835 4.464 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(OC2CCOCC2)cc1 607789467 PPQCEPJESJKLBN-UHFFFAOYSA-N 391.427 4.079 0 40 GIAB O=C(N1CC[C@@H](c2ccncc2)C1)C1(c2cccc(OC(F)(F)F)c2)CCC1 655086671 JVSBHKSAHFWNMC-MRXNPFEDSA-N 390.405 4.418 0 40 GIAB CCC/C=C1/C(OC)=CC(=O)O[C@]12Cc1oc(=O)cc(OC)c1[C@@H](CCC)C2 1772591875 STQISBYNTWSPOY-KRSXYSOWSA-N 388.460 4.031 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccc(N(C)C)cc4)nn12)CC(C)(C)OC3 2436941 DILRFCNXZPAWRU-UHFFFAOYSA-N 393.516 4.232 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@@H](C)c1cccc(Br)c1 28925670 COXRZRYSIMXYFX-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2Br)cc1 51354296 CIJZIWDQMWRLFS-UHFFFAOYSA-N 381.201 4.409 0 40 GIAB C[C@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3575908 UXAVZXXOQUXTNM-HNNXBMFYSA-N 378.428 4.053 0 40 GIAB CCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OCC 3957874 SFCRMQXRMVJTNI-UHFFFAOYSA-N 389.521 4.435 0 40 GIAB O=P1(N(CCO)CCO)C=C(c2ccccc2)SC(c2ccccc2)=C1 3178267 MYBBFGWJSOCVLL-UHFFFAOYSA-N 387.441 4.295 0 40 GIAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCc2ccccc2C1 20732378 DJQJLWWBHBHXRI-SFHVURJKSA-N 385.261 4.114 0 40 GIAB O=C(NC1CC1)[C@@H](Oc1ccc(Br)cc1F)c1ccc(F)cc1 11678132 OKBUNPSESXOTQP-INIZCTEOSA-N 382.204 4.126 0 40 GIAB CCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1 6046346 KNYOMJJHBBPUEG-IBGZPJMESA-N 383.879 4.477 0 40 GIAB CCCOc1ccc([C@H](CC(=O)O)NC(=O)C2C3CC4CC(C3)CC2C4)cc1 6783464 KEQOCFBSUBBUNJ-AOKPMGOMSA-N 385.504 4.180 0 40 GIAB COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 6953589 FTRNNAKFXKGMPT-CPNJWEJPSA-N 393.830 4.237 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3[C@H]3C[C@H]43)cc2)cc1 102093750 TWFORZRXUZKVDX-OGDHSWOFSA-N 389.451 4.495 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1 8208045 QMUFCDGXJJJNEC-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccco1 21469571 YLWFKPTVGDTSSM-UHFFFAOYSA-N 385.423 4.212 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccccc2O)[C@H]1c1ccc(OC)cc1 32904348 LEEZSNRKJBHVDS-XMSQKQJNSA-N 396.487 4.119 0 40 GIAB C[C@H]1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)c2ccccc2)C1=O 22190946 LIRCHYMZTNKYGR-GOSISDBHSA-N 386.451 4.034 0 40 GIAB Cc1ccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 100426262 RXZJNKUNBKUYHR-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cc(N2CCCCS2(=O)=O)ccc1Cl 12195708 IOXDWQMGVKXOTB-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc(OC)c1OC 813637 MSPVCJXOXLWDSM-UHFFFAOYSA-N 384.476 4.201 0 40 GIAB CC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2c1N 804101 DSQACWZZVAMGNV-UHFFFAOYSA-N 380.347 4.496 0 40 GIAB O=C(N[C@@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccnc1 808611 DNILZFFPBHNVSE-CYBMUJFWSA-N 379.074 4.273 0 40 GIAB CC[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2cc(C)ccc2C)CC1 57669450 HHRKMIZHKMOWCQ-FQEVSTJZSA-N 382.556 4.068 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)CCC[C@H]1C 108830169 YLZJGRAEIOZXIE-WWGRRREGSA-N 392.956 4.169 0 40 GIAB O=C(CSCCOc1ccccc1)NCCc1ccc(Cl)cc1Cl 12599394 QHDSYNCFMCDXLE-UHFFFAOYSA-N 384.328 4.464 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)N[C@@H](C)c2cccc3ccccc23)c1 12536066 OVBMCUGFFIEOKE-HNNXBMFYSA-N 382.485 4.092 0 40 GIAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OC 22074671 ZSELXMRSYHOSJH-UHFFFAOYSA-N 382.273 4.328 0 40 GIAB Cc1nc(C2(NC(=O)c3ccc(C4SCCS4)cc3)CCCCC2)no1 23508025 ZVBBGDBRHICMQI-UHFFFAOYSA-N 389.546 4.446 0 40 GIAB O=C(CCCc1ccc(Cl)c(Cl)c1)NCc1noc(-c2ccco2)n1 58201134 AISWQCCTFNETIL-UHFFFAOYSA-N 380.231 4.276 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408668063 CIVSYQVFYIXPIB-KVSKMBFKSA-N 390.483 4.427 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC 12602325 FBOKZTMJTQGSNM-XSSIKURBSA-N 391.471 4.347 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cc(C(N)=O)ccc1Cl 12788152 OTAHGATWYQGMDV-UHFFFAOYSA-N 394.924 4.154 0 40 GIAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(Cl)c1C)C(C)C 12798702 ZQVDZEWGTUUHNG-LJQANCHMSA-N 388.895 4.440 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccccc1OC 12775938 OYULENBMJOSCFX-AVRDEDQJSA-N 395.503 4.117 0 40 GIAB COCc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12 8232580 FTVRXTPWMIERLH-UHFFFAOYSA-N 378.472 4.105 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)NCc2ccc(CN(C)C)cc2)cc1 48325026 KONAGHPIXCRGDD-UHFFFAOYSA-N 382.508 4.055 0 40 GIAB CCOc1ccccc1NC(=O)Cn1cc(-c2ccc(Cl)cc2)[n+]2c1CCC2 16974016 RNHNSEMSPWNQOQ-UHFFFAOYSA-O 396.898 4.080 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(OC(F)(F)F)cc1 12913184 FJIYSYOOIMTHLD-GOSISDBHSA-N 390.361 4.488 0 40 GIAB COc1ccc([C@@H](CNC(=O)CCc2ccccc2F)N2CCCCC2)cc1 8343429 PGRMXZVDWRCAMD-JOCHJYFZSA-N 384.495 4.110 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 13020912 LXNHQPBYZXFOTJ-GOSISDBHSA-N 391.519 4.331 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 8328049 GGIDMWKGOKWUMG-UHFFFAOYSA-N 375.428 4.475 0 40 GIAB CCN(c1ccc(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)cc1)C(C)C 63863004 UKOWXKRAAGJXIW-UHFFFAOYSA-N 387.867 4.158 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 13689893 HXTFECKFYZRDEQ-OAQYLSRUSA-N 382.467 4.416 0 40 GIAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccccc1 6752859 UVGPBJVHHPNCAS-JOCHJYFZSA-N 391.471 4.143 0 40 GIAB O=C(Cc1cnn(-c2ccccc2)c1)Oc1ccc(Br)cc1Cl 14898901 ZTKWBPAQOBEMPB-UHFFFAOYSA-N 391.652 4.436 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)c2cccs2)CC1 6931759 JHNAZVOKPOPIOX-UHFFFAOYSA-N 376.909 4.022 0 40 GIAB Cc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1C1CC1 6987516 GKEKLFZTELLRGQ-JXMROGBWSA-N 397.563 4.094 0 40 GIAB O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 7283689 ZOQIOGUKLLVZTC-UHFFFAOYSA-N 385.389 4.216 0 40 GIAB COC(=O)Cc1ccccc1NC(=O)c1ccc(COc2ccccc2)cc1 78974715 CDNICLYRZWJHQP-UHFFFAOYSA-N 375.424 4.233 0 40 GIAB NC(=O)c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 95966830 NIRUWUFVWLMTHR-UHFFFAOYSA-N 391.374 4.180 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1-c1ccc(F)cc1 409094554 FREFDIHLPQUJGG-UHFFFAOYSA-N 390.871 4.407 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 38772512 LWNWHRRZQQDFER-MRXNPFEDSA-N 380.488 4.266 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12 32930734 UTXCWTOPAUPOBF-GOSISDBHSA-N 375.516 4.401 0 40 GIAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O 210199270 JRDSSBFYLAIKII-OVCLIPMQSA-N 391.832 4.304 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1 56907558 MVYTZOMVLFUHQN-UHFFFAOYSA-N 390.480 4.031 0 40 GIAB COC(=O)CCCCCCCCCCNC(=O)c1cc(OC)cc(OC)c1 32109275 KMRGXAVWXBFLHI-UHFFFAOYSA-N 379.497 4.118 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359820 WTMIPEVHFDCBNS-QGZVFWFLSA-N 381.911 4.393 0 40 GIAB O=C(NCCc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)n1 1566380145 INAHGXGRVQRWON-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB CN(C)c1ccc(C(=O)N2CCC(Cn3ccnc3-c3ccccc3)CC2)cc1 62130120 KUIQKZUFKXAMHF-UHFFFAOYSA-N 388.515 4.169 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCC[C@H]1c1cccc(Nc2nccs2)n1 72375603 OPENBUZGBBHDRE-KRWDZBQOSA-N 398.463 4.163 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 45593597 CKFILLJQRSEOSX-OAHLLOKOSA-N 389.952 4.211 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)N1CCO[C@H](c2ccccc2)C1 48276711 UKHQCRMNCQWIQB-NRFANRHFSA-N 376.456 4.264 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)cc1C 224685361 GXNZRWFUDQKENZ-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 225967660 ZFMJWLQYHVDRIO-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)NCCc3ccc(OC)cc3)o2)cc1 224855999 RDBKQOIVUTTZIN-UHFFFAOYSA-N 394.471 4.040 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224105110 OUHKBIZXMCUBDA-HXUWFJFHSA-N 392.543 4.056 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccccc1-n1ccnc1C 44900715 ZTSQWURLQSMQTL-NRFANRHFSA-N 377.488 4.271 0 40 GIAB COc1ccc(-c2csc3ncnc(NCc4ccc(C(N)=O)cc4)c23)cc1 46229002 QWPSCJYQPWJPBS-UHFFFAOYSA-N 390.468 4.078 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(C)c(S(C)(=O)=O)c2)cc1 44338803 QHZHMBDHJQMUHY-UHFFFAOYSA-N 383.469 4.147 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1ccccc1OC 223123088 HSVAUUGXYAMXJU-JOCHJYFZSA-N 381.516 4.480 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 222803047 OUORUKOTYWWAAR-OALUTQOASA-N 393.468 4.032 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 222721688 DUHZKXXWGROLPT-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)c(I)c1 225029112 LGXAXCZPDIOPFS-UHFFFAOYSA-N 399.659 4.226 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCc1ccccc1Cl 222825752 JRRYJYVMPKBOCE-AWEZNQCLSA-N 393.314 4.437 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223141732 SHXMGCGFMJSAGF-SFHVURJKSA-N 384.495 4.010 0 40 GIAB c1csc(CN2CCC(c3nc4ccc(-c5ccncc5)cn4n3)CC2)c1 96038241 XNAOPIAFKDTYQK-UHFFFAOYSA-N 375.501 4.232 0 40 GIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)c(C)cc1C 231424349 UQSKHTQRRJMQLC-UHFFFAOYSA-N 382.323 4.277 0 40 GIAB c1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1 96242461 FYPQOAWWRSUIHA-UHFFFAOYSA-N 376.544 4.215 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CCCOc1ccccc1 95482281 CTDMFUVJZPHKMA-UHFFFAOYSA-N 385.851 4.208 0 40 GIAB CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 242419991 BIVODWFOLZHLCZ-UHFFFAOYSA-N 392.543 4.495 0 40 GIAB O=C(O)CN(Cc1c(F)cccc1Cl)C1CCN(c2cccc(F)c2)CC1 257235449 GXWRSIKOCDLEOS-UHFFFAOYSA-N 394.849 4.174 0 40 GIAB COc1cccc(C[C@H]2CCCN2C(=O)Nc2nc(C(F)(F)F)cs2)c1 615486081 FZCXAHBUOJENFI-GFCCVEGCSA-N 385.411 4.410 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Sc1nccn1Cc1ccccc1)c1ccc(F)cc1 1656062358 WQNXZDYAIBYVNU-JKSUJKDBSA-N 383.492 4.429 0 40 GIAB O=C1NC[C@H](C(=O)Nc2ccc(F)cc2-c2ccc(F)cc2)c2ccccc21 1125899522 FKDGBHVJDVALKQ-IBGZPJMESA-N 378.378 4.098 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@]3(CCN3c3ncnc4ccccc34)C2)c(C)c1 585102365 YKWZDHNYMSONHI-XMMPIXPASA-N 386.499 4.132 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C 5558694 UJVBQVYHGAQUGV-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)C3CC3)cc2)on1 12159063 WHQGBJVWBROTOJ-UHFFFAOYSA-N 376.460 4.257 0 40 GIAB O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)Nc1cccc(F)c1 12227262 XBZZMRBQPYIKPF-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)C1CCN(CCc2ccccc2)CC1 19082005 BGTRSCPGTKDMPU-JOCHJYFZSA-N 379.548 4.240 0 40 GIAB Cc1ccc(C)c([C@H](NC(=O)CCn2ncc3c2CCCC3)c2ccncc2)c1 19132245 GOYQUPJIKHPDKS-XMMPIXPASA-N 388.515 4.070 0 40 GIAB CCn1cc(CN2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C)c2)c(C)n1 19713465 MDTPGMDWNWEUQG-PKTZIBPZSA-N 394.563 4.066 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 6270166 MDQLLIUVTLOBOT-LFIBNONCSA-N 392.480 4.448 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)c2)C1 19234936 XYDJPDCKVZXGRA-SANMLTNESA-N 399.538 4.238 0 40 GIAB O=c1c2cc(-c3cccs3)nn2ccn1Cc1cccc(C(F)(F)F)c1 1889136190 XBSAWFNODAEYEC-UHFFFAOYSA-N 375.375 4.292 0 40 GIAB Cc1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 4315886 PNKBWSYYPHGIEU-UHFFFAOYSA-N 396.446 4.314 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 9034782 SDGJKOCCIJRYQQ-UHFFFAOYSA-N 388.467 4.395 0 40 GIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)C(C)C)c2)c2ccccc12 10253457 HAYOTLGXHVNPJJ-UHFFFAOYSA-N 383.469 4.283 0 40 GIAB COC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)Nc4ccccc4C(F)(F)F)(C3)C1)C2 101415580 BDBMJETWOHCXPM-NYYJTOMGSA-N 396.409 4.339 0 40 GIAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(N)=O)C1 4087048 BOKVUUYITXOTLL-UHFFFAOYSA-N 399.560 4.163 0 40 GIAB CCOC(=O)c1ccc(Oc2c(-c3ccc(OCC)cc3O)n[nH]c2C)cc1 9015347 UWAUXYDMTQMOMA-UHFFFAOYSA-N 382.416 4.458 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1nncs1 40024438 SWVDMYIVOJADLR-CMDGGOBGSA-N 379.470 4.104 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1nc(CN2CCCCC2)cs1 40050684 JPGQSIZEYLOSIQ-UHFFFAOYSA-N 397.544 4.219 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(CN2CCCC2=O)c1 30128634 JOKIUPGARYHGOI-UHFFFAOYSA-N 376.378 4.009 0 40 GIAB CC(C)(C)c1cc(N/C=C\c2nnnn2-c2ccc(Cl)c(Cl)c2)no1 100662200 IEAAXJBFBXINCB-SREVYHEPSA-N 379.251 4.337 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCc5ccccc54)c23)C1 928899 QFSKZTYNNLBCBM-ZDUSSCGKSA-N 395.553 4.498 0 40 GIAB COc1ccc(Cl)cc1N1C(=O)C(Cl)=C(Nc2cccc(C)c2)C1=O 939164 HAJQMFUOZCLNMJ-UHFFFAOYSA-N 377.227 4.093 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)cc1Br 951606 HUCYSNJRHZWFNB-VZUCSPMQSA-N 375.266 4.176 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)/C=C/c1cccc2ccccc12 957205 FOECGDYZZSILSI-CCEZHUSRSA-N 375.424 4.434 0 40 GIAB CCc1ccc(O[P@](C)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 1262370 WDNHRFXLMNFQDM-MHZLTWQESA-N 385.404 4.361 0 40 GIAB COc1ccc(-c2ccc(SCC(=O)Nc3ccccc3F)nn2)cc1OC 1332326 INVGIAXNJKGVGK-UHFFFAOYSA-N 399.447 4.031 0 40 GIAB COc1cccc(CN2C(=O)[C@@H]3CSCN3c3ccc(C(F)(F)F)cc32)c1 1384494 ZPBDOHXZQCQTAS-KRWDZBQOSA-N 394.418 4.140 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c1C 2625747 RCQNCVAELKKGGA-HNNXBMFYSA-N 398.532 4.083 0 40 GIAB C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl 2656917 JYZGSXWEKCUWPE-VIFPVBQESA-N 385.272 4.279 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c(C)c1Br 2794782 DMNFBICSSWEMEU-MRVPVSSYSA-N 388.668 4.330 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1 2887676 LCCKANAEHIZUOU-UHFFFAOYSA-N 396.299 4.362 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)c2ccccc2Br)cc1 3227556 RBYQZCJZYZLYMC-UHFFFAOYSA-N 390.277 4.335 0 40 GIAB COc1cccc(CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)c1 3420835 GIZUAWSBWXXYEC-UHFFFAOYSA-N 391.496 4.064 0 40 GIAB COc1ccc(-c2csc(NC(=O)CCOc3ccccc3)n2)cc1OC 4076611 AWSCQKROFWSFQR-UHFFFAOYSA-N 384.457 4.235 0 40 GIAB C[C@@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(Cl)c(Cl)c2)C1=O 4165112 XUFNHOAVBYEEBT-HUTHGQBESA-N 379.268 4.267 0 40 GIAB COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1 4273643 MUJNZMSYIUKLMA-MRVPVSSYSA-N 381.379 4.108 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccco1)N1CCc2ccccc21 4305135 KRJUUSQDNPTUBR-LJQANCHMSA-N 396.874 4.475 0 40 GIAB Nn1c(SCCOc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 4313865 QRBFKBQHERKTFN-UHFFFAOYSA-N 381.288 4.137 0 40 GIAB CCC[C@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C(N)=O)C1 4628375 MPDRYGQPUFGDCW-XKQJLSEDSA-N 382.529 4.494 0 40 GIAB COc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 4675342 QMALVHBGZJPHRU-UHFFFAOYSA-N 396.516 4.240 0 40 GIAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1 4675842 WYLYGLSXKPMVOX-AREMUKBSSA-N 399.490 4.299 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)cc1 5136227 CGQLCNPUPFLYNK-UHFFFAOYSA-N 390.439 4.199 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1 5187186 FCVJRMAZHSGPJA-IEIRFRATSA-N 383.463 4.343 0 40 GIAB C[C@@H]1CCc2c(sc3nc(CN(C)Cc4ccccc4Cl)[nH]c(=O)c23)C1 6618590 XPNPZNNCGNWHQJ-GFCCVEGCSA-N 387.936 4.395 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN(CC)CC)cc2)cc1 6629689 ANEMUYMQRGOQAB-UHFFFAOYSA-N 399.560 4.444 0 40 GIAB CCc1s/c(=N\C(=O)c2cccc(OC)c2)n(C)c1-c1ccc(OC)cc1 8080445 UBHQCSCVUJQJAZ-DQRAZIAOSA-N 382.485 4.074 0 40 GIAB Cc1nc(S[C@H](C(=O)NC2CC2)c2ccc(F)cc2)n(CC(C)C)c1C 8725621 AOPSBYSURPDSFW-SFHVURJKSA-N 375.513 4.407 0 40 GIAB O=C(c1ccc2nc(-n3cccc3)sc2c1)N1CCN(c2ccccc2)CC1 9422204 OXEGYYSXTWANNZ-UHFFFAOYSA-N 388.496 4.049 0 40 GIAB CCOC(=O)c1sc2nc(CSc3ccc(F)c(F)c3)nc(N)c2c1C 11117540 VBDYPTZYIJNZOJ-UHFFFAOYSA-N 395.456 4.329 0 40 GIAB COc1ccc(O[C@H](C)C(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1 11640475 ZVEIBJQILZPBGW-MRXNPFEDSA-N 392.459 4.252 0 40 GIAB Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)Cc3ccc(C)s3)CC2)on1 12118350 GDOADIFFNIOIRB-UHFFFAOYSA-N 396.516 4.067 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCc2sccc2C1 12215420 IDGZSBAGWAXCBA-FQEVSTJZSA-N 398.572 4.385 0 40 GIAB COc1ccc(-c2nc(C(=O)NCCc3cccc4cccnc34)cs2)cc1 12771141 VGPXWPCLQJHKGR-UHFFFAOYSA-N 389.480 4.339 0 40 GIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCO[C@H](c2ccccc2)C1 12910333 LEKXCEIWARBXCK-QHCPKHFHSA-N 399.450 4.346 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)CCC(=O)Nc2ccccc2Cl)c(C)c1 12927464 DUXHZUAZKCMIMR-UHFFFAOYSA-N 387.911 4.164 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c2ccccc2n1 12970718 GPSVNPXVFVQCQY-UHFFFAOYSA-N 398.466 4.232 0 40 GIAB Cc1cc(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)ccc1Cl 12994458 XYZYRYWNXMIDAF-UHFFFAOYSA-N 397.906 4.488 0 40 GIAB Cc1ccc(-c2nc(-c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)cs2)cc1 12999905 WYVRKJMKVUKHFA-AWEZNQCLSA-N 384.526 4.496 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 13135511 RXTFTELJWTXVEX-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)CCCC4)n1 13213769 FYYACMCSJPVBJQ-UHFFFAOYSA-N 390.516 4.380 0 40 GIAB O=C(NCCc1ccccc1)C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 13628304 LXPSUNKNPRZBPE-UHFFFAOYSA-N 383.451 4.132 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)Cc3csc(-c4ccccc4)n3)ccc12 14189902 QTYIUVOEMXKSCA-UHFFFAOYSA-N 376.437 4.406 0 40 GIAB COc1ccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)cc1 15840448 AUOJSERBTNIHII-UHFFFAOYSA-N 382.460 4.161 0 40 GIAB O=C(C1CC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]21 19334341 GKMONXHQIGUUOH-ACRUOGEOSA-N 384.520 4.114 0 40 GIAB O=C(c1cccnc1)C1CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1 19337286 WWBXYOUKQLQATR-UHFFFAOYSA-N 388.393 4.072 0 40 GIAB NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(CCCc2ccccc2)C1 19371047 ICRUMBMBIPXEIK-SANMLTNESA-N 399.538 4.101 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccn2)C1 19529156 RMZPYSFAZJHFAN-AREMUKBSSA-N 399.538 4.320 0 40 GIAB FC(F)(F)c1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)n1 19894403 IMOHIUMSZDSTCQ-UHFFFAOYSA-N 398.432 4.485 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)cc1 20110743 UFIXPPAGXIDNAK-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 20592117 JXOAMALYEQDTMF-JXMROGBWSA-N 387.527 4.348 0 40 GIAB O=C(c1cncc(Br)c1)N(Cc1ccco1)Cc1cccs1 21196559 KKNIKGCOFYKREM-UHFFFAOYSA-N 377.263 4.341 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)CN(C)Cc1ccc(Cl)s1 21579316 ODETUMWXOVNEKH-UHFFFAOYSA-N 377.941 4.381 0 40 GIAB Cc1cc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)c2c(C)noc2n1 22296676 NDNRNEMWJGEAPW-RYUDHWBXSA-N 399.520 4.026 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N[C@H]1CCCC[C@H]1C(F)(F)F 22763277 DMNSGHXPRWOPSI-MNOVXSKESA-N 393.331 4.292 0 40 GIAB Cc1csc(NC(=O)C2CCN(c3ccc(-c4ccccc4C)nn3)CC2)n1 23143320 PIGFOGHBZFMILY-UHFFFAOYSA-N 393.516 4.072 0 40 GIAB NC(=O)CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccco1 25047686 JTMKTNRSYLMVDO-UHFFFAOYSA-N 397.287 4.013 0 40 GIAB COc1cc(NC(=O)CN2CCCc3cc(F)c(F)cc32)c(OC)cc1Cl 26344659 WWBHUCKJSBUYPJ-UHFFFAOYSA-N 396.821 4.027 0 40 GIAB CCOc1cccc(C(=O)Nc2nc(-c3ccc(OCC)c(OC)c3)ns2)c1 28287936 UJQJGUYCGNYURV-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB COc1ccccc1NC(=O)N(Cc1cccnc1)c1ccc2c(c1)OCCO2 32604003 FCVCPAFSHNRALM-UHFFFAOYSA-N 391.427 4.100 0 40 GIAB CCc1nnsc1C(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 32907112 NZJJLBMONVRPPL-UHFFFAOYSA-N 378.910 4.362 0 40 GIAB Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)c3ccco3)nc2c1 33025949 YIRBIISFKIMCDO-UHFFFAOYSA-N 391.452 4.141 0 40 GIAB Cc1ccccc1NC(=O)COc1ccccc1-c1noc(-c2ccco2)n1 33325020 JGWXWGVDQYPPIB-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)CC1 40118514 RVEYZLCOMGGWRI-HXUWFJFHSA-N 388.527 4.458 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)SC(=S)N1CCCC1 42215062 HXQIRZFOEXSBKZ-LBPRGKRZSA-N 376.503 4.076 0 40 GIAB Cc1c(C)c2ccc(OCC(=O)Nc3ccc4[nH]ccc4c3)c(C)c2oc1=O 44921469 FZJFKNITQBMQPB-UHFFFAOYSA-N 376.412 4.217 0 40 GIAB biogenic Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 48334008 JPTAPRWARRCYGY-HUUCEWRRSA-N 382.460 4.244 0 40 GIAB CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc2c(c1)OCO2)C3 54278260 FEEQPVYXPQMYTP-UHFFFAOYSA-N 393.439 4.053 0 40 GIAB COc1ccc(CCNC(=O)Nc2ccccc2N2CCCCC2)cc1OC 57858343 MMRAQZDFXQVWTJ-UHFFFAOYSA-N 383.492 4.058 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)cc1 67197915 WKIZRCHSVQHZGQ-UHFFFAOYSA-N 379.378 4.302 0 40 GIAB COc1ccc([C@@H]2SC(C)=Nc3c2c(O)nn3C(C)C)c(OC)c1OC 71285005 LMBLUCTXPXQIBO-INIZCTEOSA-N 377.466 4.082 0 40 GIAB Cc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 72328656 KCIWUZUEBUXPMK-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CC[C@@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(Cc2cccc(OC)c2)C1=O 72343092 SXSFKXBRNPBPNR-UGKGYDQZSA-N 393.439 4.074 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NC[C@@](C)(O)c3cc(C)oc3C)o2)cc1 78939880 HGHRGGOGNVKAQY-HSZRJFAPSA-N 397.471 4.122 0 40 GIAB CC(C)c1ccc(OCC(=O)N2CCC(CSC3=NCCS3)CC2)cc1 90608307 OPNBICLYMKEHST-UHFFFAOYSA-N 392.590 4.263 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N[C@@H]2CCO[C@H](CC(C)C)C2)c1Cl 95991276 NYXAFAYCJBDPBN-NXVGNOFTSA-N 381.948 4.368 0 40 GIAB O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100986851 WAGZRJUINRGTPW-ZEGVYLIQSA-N 380.532 4.019 0 40 GIAB CC(C)C[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 101062241 BIBIMNXLUWFCTR-QYZOEREBSA-N 384.863 4.065 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1C 102593473 FIUGBMJCXXPKLD-LRGYGIHKSA-N 389.451 4.058 0 40 GIAB CCOC(=O)[C@@H]1[C@@H]2CC[C@H](C2=C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)O 104057171 GBHURFLRLGCTSB-RPHTVSPISA-N 376.452 4.408 0 40 GIAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@@H]1CCSc2c(F)cccc21 119998442 FFMGRAJJHKYCMW-MRXNPFEDSA-N 387.480 4.195 0 40 GIAB Cc1ccc(SCCNC(=O)COc2ccc(Br)c(C)c2)cc1 218821132 WAGINTUUADUVAA-UHFFFAOYSA-N 394.334 4.353 0 40 GIAB COc1ccc(CCC(=O)NCCCc2cccc(OC(C)C)c2)cc1OC 219281460 PBEURWFTEQPHEB-UHFFFAOYSA-N 385.504 4.173 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 219519163 HILBJFXSBSRRMI-UZLBHIALSA-N 383.488 4.498 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220269976 CXCBJFBEFQKIHN-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 222399510 AWNSKEYQPBRZPX-LJQANCHMSA-N 398.572 4.008 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N1CCCC1 222636397 HUMRUWYPOZUKEB-QGZVFWFLSA-N 392.499 4.207 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222660755 ZWVIZWVXDJWTMH-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1 223304568 ONXTVWDYMVAGTD-SFHVURJKSA-N 381.516 4.480 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1 224677027 QYTGIWJPDOMFBL-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1nnc(SCC(C)C)s1 225172296 YMNVEPCIDOUEEQ-GFCCVEGCSA-N 381.523 4.091 0 40 GIAB COc1ccccc1CCCNC(=S)Nc1ccc(OC)c2ncccc12 225552094 YXZUDGURBXXAIA-UHFFFAOYSA-N 381.501 4.171 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225556148 ZCERHIVKMDADDT-GCJKJVERSA-N 398.522 4.399 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)Nc1ccc(Br)cc1 225799485 YHSRPIKPZNUAMW-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB NC(=O)/C=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 226340915 YSRVKCBUKADJKN-ZZXKWVIFSA-N 384.632 4.319 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC(Cc3cccnn3)CC2)cc1 257218167 DCCNYFOLWDWOII-UHFFFAOYSA-N 387.483 4.297 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408673938 WFOBGNKUQATBFL-CWFSZBLJSA-N 390.483 4.427 0 40 GIAB CCOC(=O)CCCC(=O)c1ccc(Br)cc1OC(F)(F)F 575362652 RVWWTIOVYHTUMV-UHFFFAOYSA-N 383.160 4.264 0 40 GIAB Cc1ncc(CN[C@H]2CCCN(c3c(C)cc(Br)cc3C)C2)o1 628274978 VFSVWDZTMIUFSL-INIZCTEOSA-N 378.314 4.121 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)c2ccncc2)Cc2ccccc21 643569524 HYWOBCNYXSOWGU-UHFFFAOYSA-N 379.504 4.431 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(Cc1scnc1C)Cc1ccccc1O2 1615125092 YNKNUOGMLDPQEW-UHFFFAOYSA-N 399.560 4.006 0 40 GIAB CCOC(=O)Cc1sc2nc(-c3ccc(Br)cc3)cn2c1C 633715 DEIZHIHOKHYZOT-UHFFFAOYSA-N 379.279 4.239 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCC2 672821 AWZKMNWZEJQUMQ-UHFFFAOYSA-N 389.473 4.073 0 40 GIAB COC(=O)c1cc(NC(=O)CSc2nc3ccccc3s2)ccc1Cl 983486 PUXZLTRPIAKCJH-UHFFFAOYSA-N 392.889 4.467 0 40 GIAB COC(=O)c1cc2c(ccn2C)n1CC(=O)N(C1CCCCC1)C1CCCCC1 1353599 KTZWZGLDUPVSPS-UHFFFAOYSA-N 399.535 4.260 0 40 GIAB O=C(c1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2399103 OEZQQFDHMPRYIY-UHFFFAOYSA-N 394.478 4.259 0 40 GIAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 2619354 OJOFCMRGMNOLNN-UHFFFAOYSA-N 396.491 4.136 0 40 GIAB O=C(n1cnnc1-n1nc(-c2ccccc2)cc1-c1ccccc1)C(F)(F)F 3028122 CRVHJDBMRHXNFX-UHFFFAOYSA-N 383.333 4.000 0 40 GIAB COc1cc(CCC(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 3449612 UEROZDSJZNNCJQ-UHFFFAOYSA-N 394.265 4.046 0 40 GIAB COc1ccc(-n2c(SCc3ccccc3C)nc3c(c2=O)SCC3)cc1 4106536 MJLZCWHUKHPEHL-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB COc1cc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)ccc1OCC(C)C 4185793 YSSAMRSPXVWAJR-UHFFFAOYSA-N 392.540 4.053 0 40 GIAB CCCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 4354078 NRIMOUIAQOVWNK-UHFFFAOYSA-N 380.400 4.195 0 40 GIAB COc1ccccc1-c1nnc(NC(=O)CSc2ccc(Cl)cc2)o1 4496576 DXLXHLUVDUSJGA-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc(F)cc2F)c1 4585524 SNTDUONWNYMPRL-UHFFFAOYSA-N 391.377 4.225 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1 4586071 GJJKQDZVVCOTKJ-UHFFFAOYSA-N 395.513 4.159 0 40 GIAB CCc1cc2ccccc2nc1SCC(=O)Nc1cccc(C(=O)OC)c1 4849252 QWOMNKGTZSJEKS-UHFFFAOYSA-N 380.469 4.315 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12 4898230 BCKGYXDBMDASFH-AWEZNQCLSA-N 397.548 4.068 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 5100943 MANDNYIIYXDBCE-ZBLYBZFDSA-N 390.464 4.230 0 40 GIAB COC(=O)c1ccc(CNC(=O)c2ccccc2Nc2ccc(F)cc2)cc1 6507244 SNAQKCIRYFPHMZ-UHFFFAOYSA-N 378.403 4.286 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(SC)cc1 6752962 DUAODYBNZFKCAV-FQEVSTJZSA-N 379.485 4.459 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 6976271 XXCZLIPYZYCWMC-UHFFFAOYSA-N 377.271 4.158 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 7235642 XGHNOGRWOZFUJX-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)CCc3c(C)noc3C)n2)c1 7473160 MLVKASNDZWXLDC-UHFFFAOYSA-N 387.461 4.003 0 40 GIAB CCCCCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1 7814363 KJHOIIOENCJOIK-UHFFFAOYSA-N 376.478 4.015 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)c1 7940000 MNLKMZMEXBMHMA-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CN(C(=O)CSc1nc2ncc(Cl)cc2[nH]1)[C@@H]1CCCc2ccccc21 8335203 GLCZSEVTEBYEBF-MRXNPFEDSA-N 386.908 4.239 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 8716916 GLKZYGHIXHDIII-UHFFFAOYSA-N 379.268 4.215 0 40 GIAB Cc1cc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)nn1C 9122302 IGSGTRPFVPDFEX-UHFFFAOYSA-N 388.399 4.056 0 40 GIAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 10252553 BAHJGQJZDPOFJP-UHFFFAOYSA-N 396.493 4.034 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1nn(-c2ccc(F)cc2)c2c1CCC2 11370630 UHLAKVKHONPBQS-UHFFFAOYSA-N 375.325 4.170 0 40 GIAB CC1(C)Oc2ccc(C(=O)c3ccco3)cc2N(Cc2ccccc2F)C1=O 12220925 HJXCPESFBWUNPG-UHFFFAOYSA-N 379.387 4.354 0 40 GIAB Cc1csc([C@H](Cc2ccsc2)NC(=O)Cc2sc(C)nc2C)n1 12227947 FSUKILZNQDDXDL-AWEZNQCLSA-N 377.560 4.229 0 40 GIAB CSc1ccc([C@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1 12276221 INAJTGBKOSGLJX-GFCCVEGCSA-N 384.482 4.350 0 40 GIAB CCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1ccc(N(C)C)cc1)CC3=O 12297104 ZBHKDZJONFRZGN-SFHVURJKSA-N 377.440 4.436 0 40 GIAB biogenic COC(=O)c1cccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)c1 12775162 PBUCNPGGARYDRB-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB COC(=O)c1ccc(CS[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1 12817319 BFQUJQKPDCMPGZ-IBGZPJMESA-N 396.468 4.383 0 40 GIAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12926077 OJVAHXPXYVPUPS-DLBZAZTESA-N 375.472 4.090 0 40 GIAB CN(CN1C(=O)CC2(CCCC2)C1=O)[C@@H](c1ccccc1)c1ccc(F)cc1 12944010 MMUSMFQDOAXKGC-NRFANRHFSA-N 380.463 4.124 0 40 GIAB CCn1c(=O)c(C)nc2cc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)ccc21 13110180 BVJWPAQVNMBENC-UHFFFAOYSA-N 393.531 4.061 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 13694929 UEIZMNQYNABYRP-UHFFFAOYSA-N 380.444 4.271 0 40 GIAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccccc1)S(C)(=O)=O 13711053 AHNFAHMEURETFD-HXUWFJFHSA-N 382.485 4.023 0 40 GIAB CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 15165008 CUIYYSCXUREZKH-KDXIVRHGSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NC1CCCC1 16047484 QGFMTIUEGGCMFE-UHFFFAOYSA-N 378.885 4.042 0 40 GIAB CC(=O)[C@@]1(c2ccccc2)N(C(=O)c2ccccc2)[C@]1(C)C(=O)c1ccccc1 16957334 VLXVKEBXCMSSFW-DUGVZXTISA-N 383.447 4.269 0 40 GIAB COC(=O)/C=C(/C)Nc1ccc(Cc2ccc(N/C(C)=C/C(=O)OC)cc2)cc1 17423534 UDAXHNNGKMYRBK-FEUFJANWSA-N 394.471 4.255 0 40 GIAB Cc1ccc(NC(NC(=O)c2ccccc2C)(C(F)(F)F)C(F)(F)F)nc1 19944447 YBWBGLYWBRCNSW-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB Clc1ccc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2c1 20032171 INRLHFKDNIQTDZ-UHFFFAOYSA-N 384.877 4.166 0 40 GIAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)c(C)c1 20744536 HCNJEYISTRYHOZ-OAQYLSRUSA-N 397.906 4.386 0 40 GIAB CCN(CC)c1ccc(-c2nnc(SCc3nnsc3Cl)o2)cc1 22037151 WOXPWHBPNNUXBB-UHFFFAOYSA-N 381.914 4.380 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3ccc(F)c(F)c3)cs2)c1OC 22431959 SGXFLXHRCKTKLT-UHFFFAOYSA-N 391.395 4.463 0 40 GIAB CC(C)c1ccc(CN(C(=O)c2cccc(CS(C)(=O)=O)c2)C2CC2)cc1 24377116 PUGCPQQDSFKFCD-UHFFFAOYSA-N 385.529 4.159 0 40 GIAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)c1ccc(Cl)cc1 24990382 AGEYNHMUHOIDKR-FQEVSTJZSA-N 376.843 4.451 0 40 GIAB Cc1ccccc1C(=O)N[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)C(C)C 25981694 HWEXDSIUWMNSEF-SFHVURJKSA-N 392.421 4.085 0 40 GIAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CSc1ccncc1 27629115 XLRJTBOFBZLKBL-UHFFFAOYSA-N 393.516 4.106 0 40 GIAB O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccc(F)cc2)[nH]n1 28231318 CBQUKFYWPHGMCJ-UHFFFAOYSA-N 395.825 4.366 0 40 GIAB COc1cccc(O[C@H](C)C(=O)Nc2nc(-c3cccc(OC)c3)cs2)c1 28232493 HJOOIJIYWFVZQM-CYBMUJFWSA-N 384.457 4.233 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(Cl)c1 30864308 HUMCEIFRVRUGGW-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@H](CC)Oc3ccc(F)cc3)no2)cc1 32623984 JVPPNDROUWWGDI-KRWDZBQOSA-N 385.395 4.071 0 40 GIAB CCc1cc2oc(=O)cc(CN(C)Cc3ccc4c(c3)OCCO4)c2cc1Cl 32664865 ZRINCGBLHJPSRX-UHFFFAOYSA-N 399.874 4.412 0 40 GIAB O=C(C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)NCCC1=CCCCC1 32928272 AHGHKAZXUHQONQ-QFIPXVFZSA-N 392.499 4.260 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2F)o1 32950329 SOAZFBUOIOGFTH-UHFFFAOYSA-N 387.436 4.081 0 40 GIAB COc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 33919921 GABBENKYOSCVRA-XHIHJMKYSA-N 397.588 4.287 0 40 GIAB CCc1nc2sc([C@@H](c3ccccc3F)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104817 IWODIQLULLNPOR-GDZNZVCISA-N 388.512 4.265 0 40 GIAB COc1ccc(-n2nc(C)c3c(C(=O)Nc4cccc(F)c4)cc(C)nc32)cc1 36616248 LCEJOZGKAXXNAA-UHFFFAOYSA-N 390.418 4.437 0 40 GIAB Cc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 40131776 JFCOPGHBEIZNEY-UHFFFAOYSA-N 399.376 4.188 0 40 GIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1ccc(OC(F)(F)F)cc1 40134830 WFVVFZFVULDXBK-UHFFFAOYSA-N 388.345 4.048 0 40 GIAB Brc1cc(CSc2nncn2-c2ccccc2)cc2c1OCO2 40154964 SHVFLFNUUWDORN-UHFFFAOYSA-N 390.262 4.051 0 40 GIAB CC(C)(C)n1ncc2c1N=C(O)CS[C@H]2c1c(Cl)nc2sccn12 49545747 VZHICMGSGSROKC-LLVKDONJSA-N 381.914 4.425 0 40 GIAB C[C@H](NC(=O)c1cc(-c2cccc(Cl)c2)on1)c1ccc2c(c1)CCC(=O)N2 53802038 KFNVRWOGMNQDBC-LBPRGKRZSA-N 395.846 4.371 0 40 GIAB CCSc1nnc(NC(=O)c2ccc(OCc3nc(C)cs3)cc2)s1 56907710 YSAGTQCLYIJFGO-UHFFFAOYSA-N 392.531 4.246 0 40 GIAB COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1OC 57395900 MBONPKJRKOLBNN-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)N[C@H]1CC(C)(C)Cc3oc(C)cc31)CC2 59321097 YUVGSXUGRVINLP-SFHVURJKSA-N 398.503 4.387 0 40 GIAB COc1cc(OC)cc(-c2nnc(Cc3nc(-c4ccc(C)c(C)c4)no3)o2)c1 67246246 ZUGLBGPQPBYZGM-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3cccc(F)c3)oc12 67299005 OSHMDWRRKQKSQM-LVWGJNHUSA-N 392.386 4.336 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C)cc2)nc2ccsc2c1=O 67335176 NIQNMBPYHVNOGF-CYBMUJFWSA-N 387.530 4.468 0 40 GIAB Cc1cccc(C(=O)N[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 69055504 KZGGVMFXGWUMCL-CHWSQXEVSA-N 379.287 4.298 0 40 GIAB O=C(NC[C@](O)(c1ccccc1)C1CC1)NC(c1ccccc1)c1ccccc1 70969668 AFNWDMABMWOOKW-VWLOTQADSA-N 386.495 4.373 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc(Nc2ccccn2)cn1)Nc1ccc(F)cc1 72353004 YVKHUDVAVOFRPR-FQEVSTJZSA-N 391.450 4.135 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1 72358143 JZXJSGYEMPLCGP-IBGZPJMESA-N 380.879 4.037 0 40 GIAB Cc1cc(N2CCC(c3ccc(Nc4ccc(F)cn4)cn3)CC2)nc(C)n1 72374227 GIERHTUAEUJUKQ-UHFFFAOYSA-N 378.455 4.150 0 40 GIAB O=C(Cc1cccs1)N[C@@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1 72396951 NKGHMCKFBZCHED-GOSISDBHSA-N 385.920 4.383 0 40 GIAB C[C@@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nccn1-c1ccccc1 84651577 SWZPDECOEZECGY-ZDUSSCGKSA-N 396.390 4.306 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1cnn(-c2ccccc2)c1Br 96006674 FYMNFHIGMKKBMA-OAHLLOKOSA-N 398.304 4.386 0 40 GIAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(OC(F)F)cc3)c(N)c12 98086284 SPKAMOYFSHVLCO-UHFFFAOYSA-N 393.415 4.187 0 40 GIAB CC[C@H](C(=O)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccccc1 98212595 DZVOIKMGGDNNGX-NRFANRHFSA-N 388.515 4.356 0 40 GIAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(O)C[C@@H](C)CC2=N1 102579372 MWXWKTVPIOMNCU-ZSEKCTLFSA-N 389.455 4.480 0 40 GIAB c1ccc2c(c1)O[C@H](c1ccncc1)N1N=C(c3ccc4c(c3)OCCO4)C[C@@H]21 106617404 KRURAQFPRFYHBD-WMZHIEFXSA-N 385.423 4.095 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2 108924819 CPLCIEQZFQUVJY-PWNZVWSESA-N 390.936 4.225 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529258 RMCAGPMISDBGBY-BNSVPJGFSA-N 381.495 4.112 0 40 GIAB O=C(/C=C/c1ccccc1)NC1CCN(c2nc(-c3cccnc3)cs2)CC1 206985291 CDFLYHAFMWBDTH-CMDGGOBGSA-N 390.512 4.004 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)(C)O2 219204419 LMBLBHIMGOTXCZ-LJQANCHMSA-N 378.472 4.154 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCS[C@@H](c3ccco3)CC2)c1C 219453475 ZXLJFJAIROWPKM-GOSISDBHSA-N 379.547 4.382 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219581671 ZBHWURFJKNDOBT-QZTJIDSGSA-N 387.451 4.410 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)c1ccccc1 222643367 FKFKEKKQTOWAMS-UHFFFAOYSA-N 387.435 4.260 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223178441 TVZZJMYXCHXZTK-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCCCOCc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1OCC 224730311 HGTOBTCCQVPQNG-UHFFFAOYSA-N 396.531 4.364 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225102367 HVYABPLSVDDGJI-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1C(=O)OCC 225818800 QRSFSYYZLPGWPP-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)n1c(C)c(C(N)=O)c2ccccc21 226367331 MJLGRRJOAKBAHE-UHFFFAOYSA-N 377.227 4.053 0 40 GIAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)NCCCO)ccc3O2)cc1 257230498 GCOQXFXGGNBFHQ-RUZDIDTESA-N 395.543 4.178 0 40 GIAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 257259280 KXPSZQUCNLJTLK-SFHVURJKSA-N 381.476 4.250 0 40 GIAB O=C1CC[C@@]2(c3ccccc3)CCN(CCc3ccccc3)[C@H]2CN1CC1CC1 306133352 MJGVWLOSQSUSOC-AHWVRZQESA-N 388.555 4.274 0 40 GIAB C[C@@H]1CCC2=NN(C(=O)c3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409062455 VECAZDKWKKNVBU-XFHNUULXSA-N 382.426 4.483 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c1 409099693 SCAWLMQYRZMVEI-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB O=C(NCc1ccc2sccc2c1)[C@@H](c1ccccc1)N1CCCCC1=O 585085103 FCQOZFDOEWHLNO-OAQYLSRUSA-N 378.497 4.271 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 585183362 NNLCZPSECFTUSU-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB CC(C)(C)c1ccc2[nH]c(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)cc2c1 1585617719 ONVGQPDBPXYLGI-UHFFFAOYSA-N 391.450 4.320 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@@H](O)c1ccc(-c2ccco2)o1 1775965614 GMFREFRXCHURTA-GOSISDBHSA-N 376.412 4.226 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc12 2427551 DFTGDIAWWJVFNY-OAHLLOKOSA-N 388.471 4.479 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccccc1-c1ccccc1 8121486 VTQBSAADIKBODF-UHFFFAOYSA-N 391.446 4.002 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@@H](C)CNC(=O)[C@@H](C)OC(=O)[C@@H](CC)CCCC 4428349 BUFBUWAALXANIF-RDGPPVDQSA-N 399.572 4.399 0 40 GIAB CC(C)(C)NC(=O)[C@H]1[C@@H]2C[C@@]3(Oc4ccccc42)N1c1ccccc1C3(C)C 4733419 LFAGUTNTSYRCDI-MYRUOYEDSA-N 376.500 4.344 0 40 GIAB Fc1ccc(C2=Nc3ccc(Br)cc3C(c3cccnc3)=NN2)cc1 6445079 ZPMXGKBTJJHSBN-UHFFFAOYSA-N 395.235 4.417 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2C)cc1 6845396 MBTDDYZRCCLATA-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1 57315589 NIOAGPQUUYFWJH-GFCCVEGCSA-N 388.489 4.050 0 40 GIAB COc1ccc(CN2[C@@H]3CC[C@@H]2CC(NC(=O)/C=C/c2ccccc2)C3)cc1 100423523 RHWDFPMXDVIGGP-BCTHPZBQSA-N 376.500 4.020 0 40 GIAB Brc1ccc(-c2cs/c(=N\c3ccccc3)n2-n2cnnc2)cc1 100052959 VMHQFEDQYTXWMR-FXBPSFAMSA-N 398.289 4.114 0 40 GIAB CCc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1 2713320 SHDXZHBMNGTUDG-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1C 22021027 ZPICRHWNRPSHMW-UHFFFAOYSA-N 398.459 4.492 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@H](C(=O)Nc2ccccc2)c2ccccc2)n1 24959200 IQPWMCZBTDJNSK-IBGZPJMESA-N 379.485 4.195 0 40 GIAB Nc1cc(F)ccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 22976785 NPQQMCYZVHXXKY-UHFFFAOYSA-N 390.414 4.028 0 40 GIAB CN1CCN(c2ccccc2NC(=O)c2cccc3c(Cl)cccc23)CC1 107758821 NAABWRJSPMWMGL-UHFFFAOYSA-N 379.891 4.497 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1 27757382 LLBYCCXVGOJUTF-UHFFFAOYSA-N 394.500 4.314 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cn3cncn3)cc2)s1 24630704 DRDPONVXBXTIJX-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB Cc1nc(C(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(F)cc1F 1401508 PRPPQUKWPYIXBO-UHFFFAOYSA-N 382.292 4.125 0 40 GIAB COc1ccc(NC(=O)[C@@H](NCCCN2CCC(C)CC2)c2ccccc2)cc1 25210903 BOTGNHPHVCCKGW-QHCPKHFHSA-N 395.547 4.087 0 40 GIAB O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)NC1CCCC1 3295294 BOIYTNVBXVPVMP-UHFFFAOYSA-N 397.402 4.162 0 40 GIAB Cc1nc(-c2cc(C(=O)OCc3coc(-c4ccccc4)n3)n(C)c2)cs1 57900736 QEMLSHPWKGFHMQ-UHFFFAOYSA-N 379.441 4.469 0 40 GIAB CCc1c(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cnn1-c1ccccn1 58015213 WGJOJEBMKJSWNQ-UHFFFAOYSA-N 387.487 4.166 0 40 GIAB Cc1cccn2cc(CC(=O)NCCc3ccc(OCc4ccccc4)cc3)nc12 58266406 GPVMYSVPTSQMGT-UHFFFAOYSA-N 399.494 4.123 0 40 GIAB CCCn1nc(C(=O)N[C@H](c2ccc(F)cc2)C(C)C)c2ccccc2c1=O 12622675 KJXUISJVMWROJY-IBGZPJMESA-N 381.451 4.073 0 40 GIAB COc1ccc(CNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 12660842 MBXTZFOKNHDGBZ-FJQWKABRSA-N 399.531 4.108 0 40 GIAB biogenic O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12607413 CFDLGURDWOJLFG-ZDUSSCGKSA-N 378.806 4.109 0 40 GIAB C[C@@H](NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O)c1ccccc1 2260197 VJNWBLWUVDABDG-GOSISDBHSA-N 397.478 4.331 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2Cl)cc(OC)c1O 36366572 BHTQBYRFRFKXFL-LBPRGKRZSA-N 399.834 4.372 0 40 GIAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2ccco2)cc1 2346386 ZTIPZKPCTBQARO-UHFFFAOYSA-N 385.423 4.362 0 40 GIAB O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1cccc2nsnc12 2308123 ZTMHLTSEYUPTQV-UHFFFAOYSA-N 395.676 4.419 0 40 GIAB C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1 3436899 MVWQWSSWPCCNGU-HNNXBMFYSA-N 389.407 4.266 0 40 GIAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N(C)CC(=O)Nc1ccc(Cl)cc1 3452753 PCQJXWUBIKIFIV-OAHLLOKOSA-N 395.890 4.391 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 408738273 QZHBVELJUAGSBT-IBGZPJMESA-N 380.444 4.076 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3cncc(Br)c3)ccc2c1 8360823 VEGQTVSFVSWKHI-UHFFFAOYSA-N 385.261 4.278 0 40 GIAB COc1ccc([C@H]2CCCCCN2Cc2cc(=O)n3cccc(C)c3n2)cc1 8324556 MYRVMKFDYIUVQI-OAQYLSRUSA-N 377.488 4.129 0 40 GIAB CCn1c(S)nnc1-c1cc(C2CC2)nc2ccc(Br)cc12 17076749 ZRGUXIRZOMEGPC-UHFFFAOYSA-N 375.295 4.442 0 40 GIAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCCC1 6127382 WTOQUAAVDJOPGH-UHFFFAOYSA-N 388.467 4.402 0 40 GIAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(CN2CCCC2=O)cc1 6114025 PSCOXROHJDLANZ-UHFFFAOYSA-N 378.255 4.473 0 40 GIAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 14171577 FBCSAXRIKJXZPO-CYBMUJFWSA-N 395.484 4.039 0 40 GIAB CC[C@@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1 28275643 WWZRULQJZCBZCK-GFCCVEGCSA-N 380.897 4.434 0 40 GIAB COc1ccc(CN[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 14253322 UYXJVLSXUHWNGJ-LLVKDONJSA-N 383.275 4.127 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1C 5478220 UAWKVFJUGBLUCW-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CCc1cc2c(CSc3nnc(Cc4ccccc4)o3)cc(=O)oc2cc1O 6544118 HYLLXORSGYTIAQ-UHFFFAOYSA-N 394.452 4.327 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc(F)c1)c1ccccc1 6581384 WBTRWIKYYNWLQC-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB O=C(COCC1CC1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 65806743 UPZPMNNTJVIBPM-UHFFFAOYSA-N 398.890 4.185 0 40 GIAB CCOc1cc(C=O)cc(I)c1OCc1ccc(C)cc1 4739217 CZHWYKVZWZYUMK-UHFFFAOYSA-N 396.224 4.390 0 40 GIAB C[C@@H](NC(=O)COCC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 4738916 BRHXLRGBNYBZGJ-LJQANCHMSA-N 388.467 4.245 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1CCCCCC1 4871168 PYRAXYRXOXVSSQ-UHFFFAOYSA-N 394.830 4.002 0 40 GIAB CCn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 8748477 WDPOIFKOYXSUJH-HNNXBMFYSA-N 390.871 4.076 0 40 GIAB CCc1ccc(Cc2cnc(NC(=O)[C@@H]3COc4ccccc4C3)s2)cc1 8843839 IRZFRJXQAKZVNS-SFHVURJKSA-N 378.497 4.486 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1cccc(F)c1 7299232 UWKVIBFIRZFRDC-AWEZNQCLSA-N 384.480 4.147 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2)c1 7757966 CXNZEGSXIPLHGX-KRWDZBQOSA-N 390.439 4.368 0 40 GIAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2ccccc2F)CC1 8027223 GTRTTYQJTNEBRD-UHFFFAOYSA-N 378.447 4.367 0 40 GIAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1 9340339 UDXBZDBPIUKQCK-UHFFFAOYSA-N 383.455 4.284 0 40 GIAB COc1ccc(C)cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1F 9739821 FGOZZOJAJQBJJN-UHFFFAOYSA-N 389.448 4.127 0 40 GIAB Oc1ccccc1C(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19832011 QFWLPEGTFPXASN-UHFFFAOYSA-N 388.536 4.475 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N(C)C2CCCCC2)C[C@@H]2CCCC[C@@H]21 72277388 UKMCIJMVJIPWKT-YYWHXJBOSA-N 398.547 4.260 0 40 GIAB CN1C(=O)CCc2cc(C(=O)Nc3nc(-c4c(F)cccc4F)cs3)ccc21 97022281 OOUNQYDXTPROBN-UHFFFAOYSA-N 399.422 4.250 0 40 GIAB CCn1nc(C)cc1C(=O)Nc1ccc(CN(C[C@H]2CCCCO2)C(C)C)cc1 95461573 JFELAJBOBUEQRZ-OAQYLSRUSA-N 398.551 4.243 0 40 GIAB O=C(Nc1cc(CSCCO)ccn1)c1ccc(OC2CCC2)cc1Cl 95979251 MIYBZUNAZVILRV-UHFFFAOYSA-N 392.908 4.144 0 40 GIAB Cc1cc(C)cc(-n2nc(C)cc2NC(=O)/C=C/c2c(C)nn(C)c2Cl)c1 95947135 PKKHOVBVITYOEY-VOTSOKGWSA-N 383.883 4.145 0 40 GIAB COc1cccc(C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)c1OC 95957253 CUKOVWUVTCMGCU-UHFFFAOYSA-N 377.444 4.328 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3ccc(OCC(F)(F)F)cc3)cnc21 32865852 PERYHQOJUMWDNY-UHFFFAOYSA-N 378.354 4.206 0 40 GIAB CCOc1c(I)cc(CNc2ccccc2)cc1OC 409118075 MXXKPRLEPUREOR-UHFFFAOYSA-N 383.229 4.311 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349461 HVUOOIKRJBCHKA-GOSISDBHSA-N 375.447 4.231 0 40 GIAB COc1cccc(CN2CCC[C@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)c1 72330384 ZKHZGQPOXIOMLL-RDPSFJRHSA-N 395.547 4.206 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(Br)s1 39476174 IONNLEKCFNXLSM-UHFFFAOYSA-N 378.247 4.340 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC(C)CC2)cc1 30869280 DSOVHIKGYNZYAF-HSZRJFAPSA-N 385.596 4.303 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc(N(C)C)cc2)nc(-c2ccc(F)cc2)n1 49007037 RXHFLYPYJKKOKM-UHFFFAOYSA-N 396.491 4.388 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 220753191 CTKXGMVIUZSRJD-CQSZACIVSA-N 394.450 4.176 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224165854 RTKNEBQQWCENRS-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NN[C@@H]2C1 228978179 ICVQIIZUUFETOB-DGCLKSJQSA-N 378.316 4.405 0 40 GIAB CC(C)(C)c1ccc(CS(=O)(=O)CCC(=O)Nc2ccccc2F)cc1 40070046 OOGGNDMHEQTMJF-UHFFFAOYSA-N 377.481 4.067 0 40 GIAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(C(C)C)cc3)n2)c1 225821785 DPCOUKAGOGHFSV-UHFFFAOYSA-N 382.489 4.355 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccccc1C(=O)NC1CCCCC1 222765773 PILMFDDTUXQOIU-UHFFFAOYSA-N 386.879 4.420 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)ccc1OC 222660679 MLWLBRJNQJIOPL-CDHQVMDDSA-N 383.517 4.468 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1C 136690076 RJMNKSFLWUARRN-KLHJMIIUSA-N 388.467 4.257 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223134451 JEZYVQPODWKDKX-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444640 JKJFWTBKHVRQOD-RTWAWAEBSA-N 394.559 4.220 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3NC(=O)COc3ccccc3)n2)cn1 40268071 GCDBDXLYFZZDTG-UHFFFAOYSA-N 386.411 4.125 0 40 GIAB CCCSc1nnc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)s1 225116211 XTMXVFHRIGIYEW-UHFFFAOYSA-N 390.578 4.199 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)Nc1ccccc1Br 225733931 JSPYNLNKRJEUOY-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB CCCCOc1ccc(NC(=O)NCCc2nc(C)cc(C(F)(F)F)n2)cc1 77101127 SRSFUDNWGBJION-UHFFFAOYSA-N 396.413 4.347 0 40 GIAB CO[C@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)s1 225703889 NAEVQWUYMGXJPW-LLVKDONJSA-N 379.787 4.418 0 40 GIAB O=C(CCc1ccccc1C(=O)O)N[C@@H](COc1ccccc1)c1ccccc1 583685247 LKOLAAMNIZGEPL-QFIPXVFZSA-N 389.451 4.254 0 40 GIAB O=C([C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CCC(c2cc(C3CCNCC3)[nH]n2)CC1 584171843 ILBOVVUPXSIDPT-DUXKGJEZSA-N 398.595 4.189 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](c3ccc(-c4c(C)noc4C)cn3)C2)cn1 257265534 LZAWEHUBEWIHME-LJQANCHMSA-N 376.460 4.077 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2C1 96103684 YFMKUWMALBXDGW-UHFFFAOYSA-N 393.468 4.187 0 40 GIAB CN(C)c1ccc(-c2ncn3c2[C@@H](NC(=O)c2cccc(F)c2)CCC3)cc1 585110690 SDYQULGXOJSVCS-IBGZPJMESA-N 378.451 4.020 0 40 GIAB CC(=O)Nc1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)C(C)C)cc1 585105788 MBLDAYSMWVRUHL-UHFFFAOYSA-N 392.499 4.363 0 40 GIAB COc1cccc([C@H](CNC(=O)c2cc(-c3ccccc3Cl)on2)OC)c1 1618492188 HBBNTURHQBZYTN-IBGZPJMESA-N 386.835 4.121 0 40 GIAB COc1ccc(CCN(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 5525289 BAWODBYWNIKHHC-UHFFFAOYSA-N 382.382 4.429 0 40 GIAB O=C(c1ccc(Cn2cccn2)cc1)N1CCC(c2c[nH]c3ccccc23)CC1 11265720 ZOAOKCPWIBJAOP-UHFFFAOYSA-N 384.483 4.433 0 40 GIAB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1ccccc1OC(F)F 12521727 VDQNALLIWJNHCC-UHFFFAOYSA-N 386.354 4.493 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 12623628 UYGIYADRGGJXPR-ZDUSSCGKSA-N 396.796 4.028 0 40 GIAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccccc1 13758350 JEELBLXZKKKFJU-FSSWDIPSSA-N 384.435 4.046 0 40 GIAB O=C(C[C@@H](NCc1ccccn1)c1ccccc1)c1cc2ccccc2oc1=O 19203792 AZTWHFOLVJLUQS-OAQYLSRUSA-N 384.435 4.292 0 40 GIAB CNC1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@H](C)O3)Cc1ccccc1O2 19498211 GIRFKBVNBPRRRG-SIPIWMQHSA-N 392.543 4.305 0 40 GIAB CN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3ccc(F)cc3)CC2)C1 19590853 YXAHWUPLFWATBN-UHFFFAOYSA-N 396.506 4.032 0 40 GIAB Cc1ccc(-n2cc(CNCC3(c4cccc(F)c4)CCOCC3)cn2)cc1 19715468 CCPBLUFFFCVTQO-UHFFFAOYSA-N 379.479 4.158 0 40 GIAB CC(C)(C)c1nc(CSc2nc3ccccc3c(=O)n2C2CCCC2)no1 28011303 XLICYZHPEUFSJO-UHFFFAOYSA-N 384.505 4.484 0 40 GIAB Cc1c(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)oc2ccccc12 2037924032 BSANBODYVOPHNZ-HMXCVIKNSA-N 379.456 4.174 0 40 GIAB CCCCSc1nnc(CNC(=O)c2cccc(OC)c2)n1-c1ccccc1 4059341 PLYRYPXSQOWFET-UHFFFAOYSA-N 396.516 4.098 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)cc1 5242419 NHXVROJTJWSONI-UHFFFAOYSA-N 399.863 4.035 0 40 GIAB Cc1cccc(CN2CCC3(CCN(C(=O)[C@@]4(C)CC=CCC4)CC3)C2=O)c1 2055785072 AHJLZZDDNALSPF-QHCPKHFHSA-N 380.532 4.083 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@H](O)c1ccc(-c2cccs2)cc1 1775977594 IYZRUTCXBBFYBR-SFHVURJKSA-N 387.888 4.297 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 207996938 DJCLFRQDZSTCJE-FVNWOWOISA-N 395.846 4.028 0 40 GIAB Cc1ccc(OC[C@@H](O)Cn2c(COc3ccccc3)nc3ccccc32)cc1 14287695 MVXDLBDHLVZETC-IBGZPJMESA-N 388.467 4.364 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H](C)[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 4081658 PBWPIBBLWBUSGM-KFOIMLANSA-N 388.548 4.447 0 40 GIAB biogenic Cc1cc(C)c2c(C)c(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)sc2n1 30030510 DYIAKDXPSOSSMX-GOSISDBHSA-N 379.529 4.350 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 40128806 MLCYALFWWUFOTK-UHFFFAOYSA-N 389.864 4.440 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c(OC)c1 40309315 ZBIDISVUFDDCLU-INIZCTEOSA-N 392.411 4.316 0 40 GIAB biogenic CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl 807756 CSMLGTQGZUZHCO-QAPCUYQASA-N 393.892 4.106 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nnc(COc2ccc(Cl)cc2)s1 987648 LXCPSNDALQSIFV-UHFFFAOYSA-N 377.828 4.091 0 40 GIAB Cc1nc(SCC(=O)N2CCCCC2)c2c3c(sc2n1)C[C@@H](C)CC3 1326167 FFWSYVAXZKJYFB-LBPRGKRZSA-N 375.563 4.229 0 40 GIAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1 1342186 SIXZTVOTOLPUNZ-UHFFFAOYSA-N 386.517 4.161 0 40 GIAB CC[C@@H](CO)N/C=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21 2075427 HYAVFYAWOGUDJM-LQELWAHVSA-N 377.271 4.373 0 40 GIAB CC(C)c1ccc(N2C(=O)CS[C@@]23C(=O)N2CCCc4cccc3c42)cc1 2221738 AKVHOLZGKSYNKZ-QFIPXVFZSA-N 378.497 4.036 0 40 GIAB FC(F)(F)c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1ccccc1 2573035 MICWUDLXYXKHJR-UHFFFAOYSA-N 390.756 4.187 0 40 GIAB Brc1ccccc1-c1nnc(COc2ncnc3sccc23)o1 2632906 PPOJLUATOPXFFI-UHFFFAOYSA-N 389.234 4.083 0 40 GIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1 2643186 MOXRDPVYNHXKHV-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB COc1ccc(OCCC(=O)OCc2csc(Nc3ccccc3)n2)cc1 3254869 RYAIDUOUSSIOAG-UHFFFAOYSA-N 384.457 4.408 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)c2nc(C)nc3sc4c(c23)CCC4)c1 3279158 SYCRFNCVAJQOCV-UHFFFAOYSA-N 380.517 4.180 0 40 GIAB CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 3483292 JISCQDFPDKCSNI-UHFFFAOYSA-N 386.908 4.124 0 40 GIAB CCC(CC)NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3530410 VOVNLHGNVJXDIP-UHFFFAOYSA-N 395.455 4.473 0 40 GIAB Nc1ccc(C(=O)Nc2nc3ccc(C(=O)NC4CCCCC4)cc3s2)cc1 4241689 OSGGDRKBPSLQBI-UHFFFAOYSA-N 394.500 4.193 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1 4358336 ZJBBMYAFOBRDSR-UHFFFAOYSA-N 398.513 4.150 0 40 GIAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 4496421 FRVURJSZBBAQHY-UHFFFAOYSA-N 385.416 4.030 0 40 GIAB Oc1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(O)cc2)cc1 4716424 ZHYIEGJJYBHJHS-HOTGVXAUSA-N 380.240 4.171 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)c1 4857722 RPCILYLCTOELAZ-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB CCCCCCOC(=O)c1c(N)n(C[C@H]2CCCO2)c2nc3ccccc3nc12 5047179 MFVVOMCDXQGXSY-OAHLLOKOSA-N 396.491 4.083 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1 5099310 KVAOYSSSCVTBIH-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)c1 5099350 XTBFSVRESJBHTR-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB CCN(C(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O)c1ccccc1C 5304388 KSVGDUNMTQVEQW-UHFFFAOYSA-N 397.478 4.420 0 40 GIAB Cc1ccc(C(=O)[C@H]2C(c3ccc(C)cc3)=NO[C@@]23C(=O)Nc2ccccc23)cc1 5484589 IHPSCQSJANIJAV-PXDATVDWSA-N 396.446 4.384 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ccc(Cl)cc2)c1 6124029 WTDXSGUPAJCJGE-UHFFFAOYSA-N 390.313 4.128 0 40 GIAB Nc1nc(-c2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cs1 6550200 FJVIFWBYQVJZPS-UHFFFAOYSA-N 398.289 4.403 0 40 GIAB C[C@H]1CCc2c(sc3nc(CN(C)Cc4ccccc4Cl)[nH]c(=O)c23)C1 6618716 XPNPZNNCGNWHQJ-LBPRGKRZSA-N 387.936 4.395 0 40 GIAB Cc1ccc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)nc1 6624419 FCNBYUZAHZTDKR-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB biogenic CCCOc1cccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1 6720850 HSAWVMAUFXCBOL-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)cc1 6808684 NVAHNAJQZDLIKC-UHFFFAOYSA-N 389.499 4.179 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1coc2cc(C)c(C)cc12 7060338 BAGNYKKOPRCBAD-UHFFFAOYSA-N 397.427 4.035 0 40 GIAB O=C(OCc1cc(-c2ccco2)on1)c1ccc(NC(=O)c2ccco2)cc1 7078758 HDLANEZIHSOTOY-UHFFFAOYSA-N 378.340 4.137 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(Nc2ccccc2C)s1 7191745 DQJNAFIAYSVTFW-CQSZACIVSA-N 376.551 4.473 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CNCc3ccc(C(=O)O)cc3)o2)cc1 7520268 BYOAQXUBVCJQQM-UHFFFAOYSA-N 379.412 4.111 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 8039639 YWHAMUCBFMADGU-KRWDZBQOSA-N 394.496 4.284 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(F)ccc3F)o2)cc1OC 8231595 HWSOYJNBVCLUJR-UHFFFAOYSA-N 392.383 4.007 0 40 GIAB CC[C@H](CO)NCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl 8337124 JGCKATPDPCYDGM-MRXNPFEDSA-N 384.303 4.442 0 40 GIAB CCCCCCSc1nnc(-c2cc(Br)ccc2N)c(O)n1 8723398 LIOOYXXJMSCJKL-UHFFFAOYSA-N 383.315 4.261 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1 8840927 INYPXVULXZUAMB-UHFFFAOYSA-N 386.517 4.121 0 40 GIAB CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1Br 9210559 JTWOAGTUBXSZBN-UHFFFAOYSA-N 399.288 4.343 0 40 GIAB O=C1CCCN1c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1 9607188 WNQVJCFSPFIAAA-UHFFFAOYSA-N 395.466 4.431 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)C(C)(C)C)C3)cc2N1 12183548 DOXVDAHBRMHUME-GZBFAFLISA-N 386.462 4.333 0 40 GIAB O=C(N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ccc(COc2ccccc2)o1 12551696 ZFNLMJUSVYYPHO-HXUWFJFHSA-N 387.439 4.296 0 40 GIAB FC(F)(F)c1nnc2ccc(Nc3cccc(/C=C/c4ccccn4)c3)nn12 12553970 ISFHNUHUZPUAKV-BQYQJAHWSA-N 382.349 4.452 0 40 GIAB COCCNC(=O)CSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1 12641283 JXQWGLQVJRPSIB-UHFFFAOYSA-N 395.528 4.215 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1ccc(Cl)cc1 12654362 YFONQPUCYKUFRW-UHFFFAOYSA-N 386.839 4.453 0 40 GIAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccccc1I 12737033 SLERFFRADVVOOF-NXEZZACHSA-N 397.178 4.142 0 40 GIAB CSc1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 12764545 XMXRBNBIRNYSQX-UHFFFAOYSA-N 393.512 4.052 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)CCCOc2ccc(C(C)=O)cc2)c1 12801549 BSIPIZPSQYDCSO-UHFFFAOYSA-N 385.460 4.484 0 40 GIAB Cc1sc(NC(=O)CCNC(=O)c2ccco2)nc1-c1ccc(Cl)cc1 12815693 LBDIPGZMGULOSP-UHFFFAOYSA-N 389.864 4.124 0 40 GIAB CCCn1c(SCc2nc(C(C)C)no2)nc2sc(CC)cc2c1=O 12997750 GQUQBOXXYJADIJ-UHFFFAOYSA-N 378.523 4.229 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1cccc2ccccc12 13684206 VABYJYIQZKPNQG-UHFFFAOYSA-N 376.456 4.386 0 40 GIAB COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(C)cc34)C[C@@H]2C)c1 13775082 AHDBVHOXRFKCIX-INIZCTEOSA-N 387.487 4.143 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1 14246690 ZNSRKHQVTXLQDT-NRFANRHFSA-N 392.455 4.156 0 40 GIAB O=C(CCCSc1ccccc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 15317760 CZYMLLRWSIFJDD-UHFFFAOYSA-N 385.457 4.194 0 40 GIAB CSc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 15472519 VTCHTQLTPOJPDT-UHFFFAOYSA-N 397.544 4.311 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 16307723 KRBCSFSQKFJOTD-FQEVSTJZSA-N 391.471 4.288 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)c(C)c1 17025890 XAWZXGKQIOGTPN-UHFFFAOYSA-N 386.521 4.395 0 40 GIAB O=C(NCCc1ccco1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 17910444 SRXOGCCYVLIIFG-UHFFFAOYSA-N 376.334 4.458 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccccc1Cc1ccccc1 18157013 WJNXJWJYTOSBCU-UHFFFAOYSA-N 391.467 4.233 0 40 GIAB Cc1cc(-c2snnc2[C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)on1 19120751 GYPBOLPEPHFLON-CYBMUJFWSA-N 376.432 4.159 0 40 GIAB O=C1CC2(CCC(NC(=O)c3cccc4cccnc34)CC2)Oc2ccccc21 19374557 TUVWGUAPWFSCCE-UHFFFAOYSA-N 386.451 4.311 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@@H](C)O2)C(=O)c1cc2c(F)cccc2[nH]1 19498158 NEDUZWPGZCGBPN-OAHLLOKOSA-N 396.462 4.309 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21 19499197 XKIBNJPUMMPUIR-YPAWHYETSA-N 384.470 4.191 0 40 GIAB Cc1nn(C[C@H](C)C(=O)Nc2ncc(Cc3ccccc3F)s2)c(C)c1C 19557020 NXRLWBREPGIVDT-LBPRGKRZSA-N 386.496 4.270 0 40 GIAB O=C(NCCc1csc(-c2ccccn2)n1)c1ccc(C(F)(F)F)cc1 19942342 PRFBBHAWIDUATJ-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB CC[C@@H](NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20488730 MQKSOGCKCGNULJ-KBXCAEBGSA-N 389.517 4.461 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20491211 YPFLPTORXAFDNW-HXUWFJFHSA-N 386.923 4.463 0 40 GIAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccc(Cl)cc4)cnn32)c1 20715736 LLWNLINZCOCGGN-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(Cl)cc1 20728474 UGQSIFZLNMHJTL-LJQANCHMSA-N 399.237 4.409 0 40 GIAB CCN1CCCc2cc(CCNC(=O)c3ccc(C(F)(F)F)cc3)ccc21 22732595 MVOKCCLSRLKQQB-UHFFFAOYSA-N 376.422 4.450 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1 22883379 ZSGSXPKJWBGZIQ-UHFFFAOYSA-N 386.411 4.409 0 40 GIAB Cc1c(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)oc2ccc(F)cc12 24202489 JSNUDHQMKFXPKS-UHFFFAOYSA-N 381.403 4.473 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1 28292595 OQXAMBNZLGAZBE-FQEVSTJZSA-N 392.499 4.223 0 40 GIAB COc1ccccc1OC[C@H](O)CN(CCc1ccccc1)Cc1ccccc1 28295259 PTUNLEUWIKIBMV-HSZRJFAPSA-N 391.511 4.180 0 40 GIAB Cc1ccc(NC(=O)COc2cnc(-c3ccccc3)nc2)c(Br)c1 31785021 PWTQNHXLGXNNFR-UHFFFAOYSA-N 398.260 4.232 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(Cl)cc1)Cc1ccco1 32594225 PZSGNULHXFBAEV-FQEVSTJZSA-N 383.831 4.302 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)N3CCCSc4ccccc43)CC2=O)c1C 32675995 ACDZVHGYOPELIS-KRWDZBQOSA-N 380.513 4.185 0 40 GIAB COc1ccccc1-c1cccc2cc(C(=O)NC34CCN(CC3)CC4)oc12 32816931 FUPRXHXKLJHYRH-UHFFFAOYSA-N 376.456 4.077 0 40 GIAB O=C1NCCCC[C@H]1Nc1ccc(Oc2ccc(Br)cc2)cc1 32904992 GSPONPQVIMKTKV-QGZVFWFLSA-N 375.266 4.322 0 40 GIAB O=C(COc1ccccc1Cl)NCc1cccnc1Oc1cccc(F)c1 32924740 PXOBYMPRDXPMCW-UHFFFAOYSA-N 386.810 4.362 0 40 GIAB CC[C@@H](C)n1c(SCCOC(=O)c2ccccc2)nc2ccccc2c1=O 32947006 GHLXZZPXRYJZFS-OAHLLOKOSA-N 382.485 4.317 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2cc(C)cc(C)c2[nH]1 33064060 KTKBISUWMVNELJ-UHFFFAOYSA-N 396.512 4.334 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2c(C)cc(C)cc2[nH]1 33064097 XKFVXQOBFUWYQH-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3nccs3)n2)cc1 35476126 FUNGMVBCIZETSA-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB CC(C)Sc1ccc(Cc2nnc(NC(=O)Cc3ccc(F)cc3)o2)cc1 35588396 RATNFZHPZDJLGO-UHFFFAOYSA-N 385.464 4.481 0 40 GIAB Nc1nn(CC(=O)c2ccc(Cl)cc2)c(=S)n1Nc1ccc(Cl)cc1 36625723 IEYCJRBBRXZBHN-UHFFFAOYSA-N 394.287 4.061 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccc(Cl)cc1 36674577 ZJSUCLLCDUNSJZ-FQEVSTJZSA-N 378.859 4.320 0 40 GIAB Cc1ccc(Oc2ccc(N(C)C(=O)c3ccc(Br)o3)cc2)nn1 38670809 XQWOIZNPDXQWRY-UHFFFAOYSA-N 388.221 4.209 0 40 GIAB CCOc1ccc(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1OCC 40039062 KQMHGIDXGRGJQC-UHFFFAOYSA-N 391.471 4.290 0 40 GIAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)CCc1ccc(Cl)cc1Cl 40069827 ZGTZVOYLLSDHCT-WBMJQRKESA-N 391.298 4.320 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3cccc(Cn4ccnc4)c3)ccc2c1 40115445 JBNASFZNNKNIGA-UHFFFAOYSA-N 385.467 4.365 0 40 GIAB COc1cc(CNC(=O)Cc2c[nH]c3ccccc23)ccc1OC1CCCC1 40121351 YLXLJDZZGWHLKE-UHFFFAOYSA-N 378.472 4.357 0 40 GIAB CCSc1ccccc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1 40151903 ACOBFDCRVIHQTQ-GOSISDBHSA-N 383.517 4.284 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 44842901 BNRDWTVRYOXMIW-UONOGXRCSA-N 375.490 4.070 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 44918647 JPBWMWZBRXWTKQ-HXUWFJFHSA-N 375.472 4.272 0 40 GIAB C[C@H]1CN(c2ccc(C(=O)N(C)Cc3csc4ccccc34)cn2)C[C@H](C)O1 47183022 OSKZYVQPEKMSBN-HOTGVXAUSA-N 395.528 4.182 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n1 48289672 YHLUYOFDMXPZCR-QGZVFWFLSA-N 398.507 4.075 0 40 GIAB Cc1csc(Nc2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1 48302537 VMDVZDBXYKUUJP-UHFFFAOYSA-N 381.429 4.274 0 40 GIAB CCN(CC)Cc1cccc(CN[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 56184908 OYDBLQLXDWMTDN-OAHLLOKOSA-N 398.576 4.294 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 57712352 AFZSMLXOAXSVTI-UHFFFAOYSA-N 378.303 4.063 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2cccc(-n3nccc3C)c2)cc1OC 58015690 WGXHYRYQYLFGFW-UHFFFAOYSA-N 385.851 4.494 0 40 GIAB CO[C@@H](C)c1cccc(NCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 58308257 GOWIHPBWHZYOLG-INIZCTEOSA-N 395.503 4.117 0 40 GIAB O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)[C@H]1CCCO1 61997260 KXMYQCJZZSASRR-LLVKDONJSA-N 390.317 4.255 0 40 GIAB O=C(O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n1 62715114 ILJKCEOATOLZRO-DHZHZOJOSA-N 394.452 4.001 0 40 GIAB CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2 68247172 IJLVCMAAMCBQNU-UHFFFAOYSA-N 381.907 4.092 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc2c1CCN(C[C@@H](O)c1ccccc1)C2 68860587 NMZYDGGPLPXSCA-HSZRJFAPSA-N 387.483 4.422 0 40 GIAB CC(C)(C)c1ccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3sccc32)cc1 71768800 ZYINYUFFLDPGBR-UHFFFAOYSA-N 394.496 4.212 0 40 GIAB O=C(CCSc1ccccc1)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101154 KHOKZVQYRIGAFV-UHFFFAOYSA-N 395.450 4.214 0 40 GIAB CCC[C@@H]1CCc2nc(NC(=O)c3cccc(C[S@@](C)=O)c3)sc2C1 84740815 YNRISUSPIVHBCO-SHZVTRLKSA-N 376.547 4.179 0 40 GIAB CCc1cc2c(N3CCC[C@@H]3c3nc(-c4ccccc4)n[nH]3)ncnc2s1 89283013 QQVVWVUZASTDGE-MRXNPFEDSA-N 376.489 4.380 0 40 GIAB Fc1cc(CN2CC[C@]3(CCCN(Cc4nccs4)C3)C2)ccc1Cl 96215815 CIBIABHPONNAQE-IBGZPJMESA-N 379.932 4.424 0 40 GIAB COc1cc2ccccc2cc1C(=O)O[C@H](C)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104006979 WXZJQEAJLKMCPS-ZGMAETJZSA-N 395.499 4.335 0 40 GIAB O=C(NCC1CCCC1)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1 106901558 UNDAHBVBEFIOSQ-UXPWSPDFSA-N 388.939 4.420 0 40 GIAB C[C@@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@H]1C[C@H]2CC[C@H]1C2 107324373 GRWVUSUUZHVVQP-OWTLIXCDSA-N 394.302 4.256 0 40 GIAB CCn1c(-c2cccc(Cl)c2)nnc1S(=O)(=O)[C@@H](C)c1cccc(C)c1 172869413 BSLIWWVHXIMIBA-AWEZNQCLSA-N 389.908 4.462 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1 219687566 ZRPDHZQKXWIZCG-CABCVRRESA-N 392.293 4.109 0 40 GIAB COC(=O)c1cn(C(=O)C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc12 222625849 KBSJUKYNUCFAFW-UHFFFAOYSA-N 394.446 4.119 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(OC)c(C)c3OC)N21 222648554 KNQAIXIYGHGFLO-ZOCIIQOWSA-N 383.517 4.387 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCOc2ccc(Cl)cc2)c1 222732741 OBQFQXJBNWWEJU-CQSZACIVSA-N 377.868 4.394 0 40 GIAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922647 LCRQWQSPRVDBKU-IBGZPJMESA-N 398.522 4.338 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cnc2sc3c(n2c1=O)CCCC3 223043605 JZHHMHWXPGTFCD-UHFFFAOYSA-N 394.283 4.194 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)cc1 224113953 CSWBHGWLHJXKIP-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 224666168 KQJRRXKWZTXHTK-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225017246 HTIZTBJKXQILRY-UXHICEINSA-N 380.532 4.260 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1 225653160 WVLNQGADHIYYPI-GOSISDBHSA-N 381.516 4.480 0 40 GIAB C[C@H](O)c1ccc(C2(CNC(=O)Nc3ccc4c(c3)OCO4)CCCC2)s1 225685967 CHBYNZJQVBJHBT-ZDUSSCGKSA-N 388.489 4.164 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)cc1 225945305 XZHXUBHJKSMLGI-UHFFFAOYSA-N 387.435 4.099 0 40 GIAB Cc1nc(Nc2nccs2)cc(C2CCN(C(=O)C3CCCCC3)CC2)n1 257213846 CJHYMZGEMYKFBF-UHFFFAOYSA-N 385.537 4.271 0 40 GIAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)NCCCO)ccc3O2)cc1 257230499 GCOQXFXGGNBFHQ-VWLOTQADSA-N 395.543 4.178 0 40 GIAB O=C(c1cccc(O)n1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257321472 WBVJPWCZGIQIGI-OAHLLOKOSA-N 397.862 4.039 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(C)n(CCOC)c3C)N21 260778162 RFEGYSZMCYBGIJ-UXPWSPDFSA-N 384.549 4.126 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260814512 KCPIHDVEVSANOG-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2Cl)c1 409410587 YAXUUPQBHLGGAQ-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB C1CCCC(OCCN2CCCC[C@@H]2c2nnc(C3CCOCC3)o2)CC1 583194239 FUQOYVRBSYNMOI-LJQANCHMSA-N 377.529 4.230 0 40 GIAB C[C@H]1CCCCN1CCOc1ccccc1-c1nc(COCC(F)(F)F)no1 585083961 AKFMBFVZIVQUFG-AWEZNQCLSA-N 399.413 4.069 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 585291310 AVBHDKIVQVOVKF-CFGKVWFZSA-N 399.498 4.261 0 40 GIAB Cc1ccc(-c2c(NC(=O)C[C@H](n3cccn3)C(F)(F)F)n[nH]c2C)cc1 630021632 HOQXVVFAYGTKEA-AWEZNQCLSA-N 377.370 4.022 0 40 GIAB CC(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 1554647431 SIKMKCQLFLYJFX-UXHICEINSA-N 396.443 4.267 0 40 GIAB CCCc1cc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)no1 1615155977 JNAKUKGAESHCHK-QRWLVFNGSA-N 385.483 4.286 0 40 GIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC(C)(C)C)n2)cc1 890724 VSBMCTWLFAHLDB-UHFFFAOYSA-N 399.438 4.178 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2c(C)cc3ccc(C)cc3n12 903091 GLJSOWOMHHIMNY-QGZVFWFLSA-N 382.533 4.383 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c1 11767717 JHNJUUQTVSSBCB-UHFFFAOYSA-N 386.411 4.343 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4ccc(Cl)cc4Cl)cnc32)cc1 1330671 RNDQYQOFNVCBLL-UHFFFAOYSA-N 385.254 4.246 0 40 GIAB CC1(C)[C@@]2(C)CC[C@]1(C(=O)NCCc1ccccc1)c1nc3ccccc3nc12 2861379 WMNIGZMMSQDKEM-LOSJGSFVSA-N 385.511 4.318 0 40 GIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccccc1Br 4033025 CREGONRXEZQNAE-UHFFFAOYSA-N 393.244 4.411 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1 6880996 BWNZIEFGPJZXJM-KRWDZBQOSA-N 396.487 4.254 0 40 GIAB CC(C)NC(=O)CSCc1csc(-c2cccc(Br)c2)n1 32779067 JUBVJPHAYPWKPQ-UHFFFAOYSA-N 385.352 4.330 0 40 GIAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1cccc(C(F)(F)F)c1 2660783 YPIQYKLGCMJLAD-UHFFFAOYSA-N 384.408 4.283 0 40 GIAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCc1ccco1 2660886 FXZPDNOSKAGBJO-UHFFFAOYSA-N 396.516 4.317 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2Cc2cc3ccccc3nc2Cl)cc1 83947531 UMHXEKCTLJMJIF-FQEVSTJZSA-N 395.890 4.500 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@@H]2c2ccc(O)cc2)C[C@@H](c2cccs2)C1 102742397 XLBOTEOPWNUTTI-PIGZYNQJSA-N 380.429 4.466 0 40 GIAB CCOC(=O)c1ccc(N[C@@H]2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 2709834 FLGNJBOXOOVVNX-QGZVFWFLSA-N 384.457 4.118 0 40 GIAB O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2741645 PVSIDHLGDJHWOE-UHFFFAOYSA-N 395.105 4.234 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)cc1OC 12296377 ABINWXZLTCRQLL-INIZCTEOSA-N 380.396 4.134 0 40 GIAB biogenic O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(Cl)o1 61341165 YEHWDZYLBSHYKD-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 12406114 GNSFYTVWJMJVIE-OAQYLSRUSA-N 396.487 4.481 0 40 GIAB O=C(NCc1ccccc1Cl)c1ccccc1OCc1cn2ccccc2n1 8157272 YRSBPCVOAOZCIB-UHFFFAOYSA-N 391.858 4.497 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)o2)c(C)c1Cl 100894229 YDBJRQMQCZUWJL-CYHLAULCSA-N 375.900 4.349 0 40 GIAB CCN(C(C)=O)c1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1 22990552 MOITZYJKYBRTSY-UHFFFAOYSA-N 392.864 4.163 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1ncnc2sccc12 12567562 LNYICRHZNKLXBH-UHFFFAOYSA-N 383.454 4.371 0 40 GIAB Cn1c(=O)n(CC(=O)Nc2ccccc2SC2CCCC2)c2ccccc21 25266923 GALOYZLWDPKRFW-UHFFFAOYSA-N 381.501 4.013 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(/C=C/c3ccccc3)c(O)n2)c1C 27300691 YDYJXBVRTXJRNE-VAWYXSNFSA-N 392.484 4.095 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)c(N)c(Cl)c3)CC2=O)cc1F 26264650 TYHZQYDLRWMPNU-SNVBAGLBSA-N 396.249 4.015 0 40 GIAB Cc1nc(NCc2ccnc(OCC(F)(F)F)c2)c2c3c(sc2n1)CCC3 108080860 NUXBPINXSXOJNQ-UHFFFAOYSA-N 394.422 4.437 0 40 GIAB CCOc1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=S 2087657 FXIRNUYLPZGBQW-SCLBCKFNSA-N 391.496 4.186 0 40 GIAB biogenic CCOC(=O)c1c(C2CC2)csc1NC(=O)CN1c2ccccc2C[C@@H]1C 3341258 XWEKIWLSUDVWNJ-ZDUSSCGKSA-N 384.501 4.192 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Cl)c2)N2C(=O)[C@@H](C)SC2=N1 2246729 HNKPJVWFOHBSCH-MLGOLLRUSA-N 392.908 4.188 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1 3321538 JASZLLWCEFHOGL-UHFFFAOYSA-N 375.799 4.106 0 40 GIAB COc1ccc(OCCN(C)C(=O)c2cccc(OCc3ccccc3)c2)cc1 8267822 MQFJAMKTZIAEGS-UHFFFAOYSA-N 391.467 4.425 0 40 GIAB COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1nccs1 12706158 KDOKSQOPZNMYPO-QOCHGBHMSA-N 393.424 4.088 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnnn1C1CCCC1)c1ccccc1 8230397 MROCKWIBUYOXNK-SFHVURJKSA-N 397.479 4.399 0 40 GIAB Cc1ccc(S(=O)(=O)Cc2nc(O)c3sc(-c4ccccc4)cc3n2)cc1 12880017 JALUESHKVDVKRQ-UHFFFAOYSA-N 396.493 4.346 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC 12882439 FPRCHCLWKKJNHI-OAHLLOKOSA-N 382.485 4.333 0 40 GIAB Cc1ccc(CNC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1 3453442 UAPKCGLKAZYDQD-UHFFFAOYSA-N 387.435 4.092 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccccc1Br)O[C@@H](C)C2 12984448 BRTLFOJZMVJIKU-NSHDSACASA-N 376.250 4.424 0 40 GIAB COc1ccc(NC(=O)CCCOc2cccc(Br)c2)cc1OC 3565520 RROFVHKNQIDUGG-UHFFFAOYSA-N 394.265 4.264 0 40 GIAB O=C(Nc1ccnn1C1CCCC1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 8395073 GKEQJODOYRWUDC-QGZVFWFLSA-N 388.471 4.143 0 40 GIAB Clc1ccc(CNC2(Cc3cc(COc4ccccc4)on3)COC2)cc1 67898147 SUCQWQWFRSPYMJ-UHFFFAOYSA-N 384.863 4.008 0 40 GIAB biogenic,in-vitro CC(C)(C)C(=O)Nc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1 49636720 DRSQDHIXGJICJQ-UHFFFAOYSA-N 380.492 4.309 0 40 GIAB COc1c(C)cnc(CNC(=O)c2csc(-c3ccc(C)cc3C)n2)c1C 64997593 AZFFFMJEQOKCBH-UHFFFAOYSA-N 381.501 4.377 0 40 GIAB COc1ccc([C@H](NC(=O)CN[C@@H](C)c2cccs2)c2ccccc2)cc1 14124195 NJRKIGIZDVTOMY-KSFYIVLOSA-N 380.513 4.313 0 40 GIAB COc1ccc(CNC(=O)c2sc(NCCc3ccccc3)nc2C)cc1 14252657 YFYAWEANKLXZJF-UHFFFAOYSA-N 381.501 4.045 0 40 GIAB COC(=O)c1sc2nc(C)nc(N(C)Cc3cc(C)ccc3OC)c2c1C 18060708 PGFIHHAIWDDLJB-UHFFFAOYSA-N 385.489 4.048 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccncc2)N1Cc1ccco1 5490004 JYLJNDKMBGFLMT-GOSISDBHSA-N 392.798 4.180 0 40 GIAB Cc1ccc([C@H](OC[C@@H](O)CNCc2ccc(F)cc2)c2ccccc2)cc1 6939363 UEZPBJVNXRYERI-BJKOFHAPSA-N 379.475 4.391 0 40 GIAB Cc1nc2cc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)ccc2o1 15537562 WEMDIBDKLQKBRJ-UHFFFAOYSA-N 397.390 4.189 0 40 GIAB COc1ccccc1OCCSc1nnc(-c2ccc(Cl)cc2)n1C 7341955 MCXRKUCXQDWOPB-UHFFFAOYSA-N 375.881 4.315 0 40 GIAB Cc1nc(-c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)cs1 7444994 ZEUNTAPGLLFHJV-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB CC(C)n1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 9111176 UNEFILXQZHZJTR-YBFXNURJSA-N 377.419 4.454 0 40 GIAB Cc1ccccc1N1C=Nn2c(nnc2SCC(=O)c2ccc(Cl)cc2)C1 19897484 QSSJCQZUOVSNIL-UHFFFAOYSA-N 397.891 4.027 0 40 GIAB C[C@@H]1CCc2c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)csc2C1 84700243 PVAPFPKAGYFIMW-MRXNPFEDSA-N 386.536 4.360 0 40 GIAB CCCc1sc(NC(=O)c2ccccn2)nc1-c1cc(OC)ccc1OC 408828475 MJGOXVBYJYGKTP-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB COc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4cccc(C)c4)cnc2CO3)cc1 306128931 HOPYPVHPRIRCPL-XMMPIXPASA-N 389.499 4.042 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC1CCC(NC/C=C/c2ccccc2)CC1 511057302 JLQWGDJIIZYGRN-QPJJXVBHSA-N 398.934 4.449 0 40 GIAB O=C(C[C@H]1CCCNC1)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 521898110 RCDDYFQZJJDHHO-CYBMUJFWSA-N 383.439 4.081 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1 72376950 MOOSTBIJYVUBHL-SFHVURJKSA-N 393.878 4.142 0 40 GIAB O=C(NC1CCCC1)c1cc([C@H]2CCCCN2CCCc2ccccc2)n[nH]1 72380624 UCXRTMZOGVNORI-JOCHJYFZSA-N 380.536 4.242 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3ccc(N4CCCCC4)cc3)cn2)c1 35316681 ZQVOMSFWECRJLU-UHFFFAOYSA-N 390.487 4.183 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@H]3c3ccccc3OC)CC2)c1 565277199 VNHDAGMWFNYSMD-FQEVSTJZSA-N 380.488 4.282 0 40 GIAB O=C(Cn1ccc2c(Br)cccc21)N1CCO[C@H](c2ccccc2)C1 40287723 LYDUNEVDDRVDHP-IBGZPJMESA-N 399.288 4.004 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1 224682027 SINDUGBJRVNKNK-LJQANCHMSA-N 380.532 4.319 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225554891 KWWFJPJPFCKWJF-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NC2(c3ccncc3)CCCC2)c1 225864313 IYOJONNKZNKVBE-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@H](C)C(=O)NC(C)C 225478252 RBLBINVOTBJENY-LJQANCHMSA-N 398.572 4.419 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 225808959 CPTKXFQJMKPUSA-UHFFFAOYSA-N 391.543 4.248 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224524294 ZHZOMDKKIOKZQN-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CCOC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc2ccccc2c1 225043970 WNCLWJDGMDDPMF-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 222844453 PZWGLIHYPACUTF-OALUTQOASA-N 397.935 4.302 0 40 GIAB O=C(c1ccc2c(c1)OCO2)N1CCC(COCc2ccc(Cl)cc2)CC1 77191575 KUCGKRKVNQUXRG-UHFFFAOYSA-N 387.863 4.138 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224073245 LGHAIHXESFFVIF-SFHVURJKSA-N 398.522 4.399 0 40 GIAB COc1ccc(CC(=O)N[C@H]2CCCc3c2[nH]c2ccc(F)cc32)cc1OC 96117849 ROMFQEQTDKEFCV-SFHVURJKSA-N 382.435 4.061 0 40 GIAB O=C(c1ccoc1)N1CCC(c2nc3ccc(-c4cccc(F)c4)cn3n2)CC1 96038205 PSVKYXXAYPUPMK-UHFFFAOYSA-N 390.418 4.148 0 40 GIAB O=C(N1CCN(c2ncncc2Cl)CC1)N(c1ccccc1)c1ccccc1 585081000 MIAFQLSIJLBFCD-UHFFFAOYSA-N 393.878 4.210 0 40 GIAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc(F)cc2)c2ccccc21 257310616 UFXCOGHCAJNSIQ-UHFFFAOYSA-N 396.462 4.236 0 40 GIAB CN1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)[C@H](c2ccccc2)C1 1666170448 ZLJGXCCNKDBACG-QHCPKHFHSA-N 392.524 4.031 0 40 GIAB CCc1nc(CN(C)c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)cs1 63255520 MICAPWJEWQETTN-UHFFFAOYSA-N 395.315 4.195 0 40 GIAB O=C(Nc1cc(C(F)(F)F)no1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 98007468 PLWMJSNWTOFNKS-UHFFFAOYSA-N 392.215 4.015 0 40 GIAB CCOC(=O)[C@]1(C)CCC[C@H]1NC(=O)[C@H](CC)c1ccc(Br)cc1 1588157153 COSZBZWRXVLIPU-GPMSIDNRSA-N 396.325 4.181 0 40 GIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 5933191 FKWIROZZTGLPRY-JTQLQIEISA-N 375.799 4.499 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13991606 DNHZIPGITQBCTL-GOSISDBHSA-N 388.467 4.331 0 40 GIAB Cc1ccc([C@]2(C)NC(=O)N(Cc3csc(-c4ccc(F)cc4)n3)C2=O)cc1 14845267 OWQUFBCNXWICFW-NRFANRHFSA-N 395.459 4.225 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 19081875 KRKFTHKVXUPRMG-RXVVDRJESA-N 383.511 4.336 0 40 GIAB c1cnc(Oc2cccc(CN3[C@H]4CC[C@@H]3c3cnc(C5CC5)nc3C4)c2)nc1 19331010 CGEDTKKGQGYDJI-LAUBAEHRSA-N 385.471 4.198 0 40 GIAB Fc1cccc(CN(Cc2cncn2Cc2ccccc2)C[C@@H]2CCCO2)c1 19372915 BTHZDYBOZDINKK-QHCPKHFHSA-N 379.479 4.252 0 40 GIAB Cc1ccc(Cc2ccc([C@@H]3CCCN3C(=O)Cc3c(C)noc3C)nc2)cc1 19688549 UCZSQSXKFWHVQF-QHCPKHFHSA-N 389.499 4.492 0 40 GIAB Cc1cc(C)c2nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3c2c1 4596825 UCUOMJKXGZUVQN-VIZOYTHASA-N 375.280 4.381 0 40 GIAB COc1ccc(-n2c(SCc3csc(C)n3)nnc2-c2ccncc2)cc1 5363949 JMTBEDVBMZOLLR-UHFFFAOYSA-N 395.513 4.395 0 40 GIAB Cc1cccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)c1C 4479236 VHWMOUJDSQKVNS-UHFFFAOYSA-N 382.826 4.040 0 40 GIAB CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C(C)(C)C)s1 12442956 DDNVWRYGNZTMMZ-UHFFFAOYSA-N 377.535 4.023 0 40 GIAB COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2Cl)cc1 15825478 FSBRJXHLNLLSSH-UHFFFAOYSA-N 387.892 4.324 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NC(=O)NCc3ccc(F)cc3)ccc21 22508033 SZCRAUUBTZXYFS-UHFFFAOYSA-N 383.467 4.473 0 40 GIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC[C@@H](C)C2)cc1 22626086 NPJXTFGFFGMBLT-CXAGYDPISA-N 386.521 4.025 0 40 GIAB CN1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)[C@@H](c2ccccc2)C1 30029870 SBLUQPQYZRVYJP-XMMPIXPASA-N 396.494 4.154 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)n1 40128981 NRROQIMNEJTROD-UHFFFAOYSA-N 389.436 4.397 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc2ccccc2oc1=O 936123 HDUGWFCKYIUVQY-UHFFFAOYSA-N 387.420 4.422 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cccc(C(=O)OC)c1 949031 YNNMHHAXPVHYBM-UHFFFAOYSA-N 394.427 4.340 0 40 GIAB COc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)cc1OC 996389 VREDOHQTWVWFRI-UHFFFAOYSA-N 377.462 4.200 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 1361246 BSZYHTUJTZSRFQ-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB CC(C)Cn1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 2253886 UJLUPTKHOCSWOQ-UHFFFAOYSA-N 391.519 4.443 0 40 GIAB O=C(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1cc(F)cc(Cl)c1 2514749 TYAWBXFKHXUBPN-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc(F)cc1F 2632969 ODJWMADJHYJOSE-UHFFFAOYSA-N 398.390 4.287 0 40 GIAB O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F 3239469 YGKIIKBZYWNHOG-UHFFFAOYSA-N 385.819 4.282 0 40 GIAB aggregator Cc1cc(C)c(C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1C 3439604 PLNVOZVKAVITPD-HXUWFJFHSA-N 382.456 4.209 0 40 GIAB COc1ccccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 3453494 TZXHDBGEUUVQBP-UHFFFAOYSA-N 389.407 4.115 0 40 GIAB COc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1 3582420 ZCJDMJZSMFTBJV-HXUWFJFHSA-N 381.476 4.438 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCc2ccccc21 3606328 YXANSUYWSGSUOY-NSHDSACASA-N 380.669 4.459 0 40 GIAB CCOC(=O)c1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2 3635509 GFHSHQSRGBBJHC-UHFFFAOYSA-N 396.468 4.106 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1 4619666 ACHSCOAGYHFBGS-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB Cn1c(C(=O)O[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc2sccc21 4966902 XHFCYBPWXIKFQT-LJQANCHMSA-N 382.485 4.197 0 40 GIAB Cc1cc2nc([C@H]3CCCN(C(=S)NCc4ccccc4)C3)[nH]c2cc1C 4967248 PQUIJMQFUVOZAY-SFHVURJKSA-N 378.545 4.434 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c1C 5216019 YNUYPXSMLOKOEN-UHFFFAOYSA-N 393.414 4.466 0 40 GIAB COc1cc(C)c(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1OC 5405444 WCDHPQPUWIGEFF-UHFFFAOYSA-N 377.824 4.079 0 40 GIAB Cc1ccc(CN2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 5461875 LFETVZXPKNMFMP-QHCPKHFHSA-N 398.506 4.249 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(CN3CCCC3)cc2)c1 5946831 GDWLDQVHFQEOIW-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1occc1C 6323679 SHECUHFGLHBYFO-RGVLZGJSSA-N 388.265 4.285 0 40 GIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 6326909 ULXBIKMKNUDLOQ-WLRTZDKTSA-N 388.272 4.229 0 40 GIAB C[C@@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(-c2ccccc2)cc1 6343258 TXMZOBXCZFKFHV-MRXNPFEDSA-N 383.451 4.092 0 40 GIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 6650949 NOJYXRZBBVQNBH-BOPFTXTBSA-N 391.489 4.101 0 40 GIAB O=C1Nc2ccccc2S[C@@H]1Nc1ccc(-c2nnc3n2CCCCC3)cc1 6831236 FXFKRJCFKWJONB-NRFANRHFSA-N 391.500 4.154 0 40 GIAB COc1cccc(N2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)c1 6831614 CEDLMUXJDGBYTN-UHFFFAOYSA-N 388.467 4.450 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 6947015 NGKKZNILSXEUHD-SBUREZEXSA-N 396.556 4.422 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cccc(Cl)c1Cl 7133710 CIUKBXYNIYGBBQ-LLVKDONJSA-N 379.243 4.136 0 40 GIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@@H](C)c1ccccc1 7344989 NEIRPHMBBWKVLQ-HNNXBMFYSA-N 396.516 4.090 0 40 GIAB CCc1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)c1 7616033 ILYFCFVGXJPZOI-UHFFFAOYSA-N 383.451 4.265 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Oc3cc(C)ccc3C(C)C)CC2=O)cc1 7929185 VKDIWJWXVOKJEC-QGZVFWFLSA-N 381.472 4.476 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)cc1 7989974 NUDFYPCFVOVLLV-MRXNPFEDSA-N 398.528 4.081 0 40 GIAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1Cc1ccccc1Oc1ccccc1 8127765 ILSHQJASSFZZIO-DEOSSOPVSA-N 384.435 4.372 0 40 GIAB CCOc1cccc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)c1OC(F)F 8179823 XXVYKSRPJMCBGT-PTNGSMBKSA-N 389.354 4.040 0 40 GIAB COc1ccc(/C=C2/N=C(SC)N(c3ccc(OC(F)F)cc3)C2=O)cc1 8487346 VBLATUSSCZMABC-LFIBNONCSA-N 390.411 4.403 0 40 GIAB Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccnc2)cc1 9360028 VHJKPPLZNBEUCM-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc2)cc1 9891788 FUWCLOSVXKXFRB-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCN1C(=O)C(C)(C)COc2cc(NC(=O)CCc3ccc(OC)cc3)ccc21 10972160 MMVRRUIGTCAAEL-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB CC(C)OCCCNC(=O)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 11990547 PRWJISOAVIDZGQ-UHFFFAOYSA-N 391.471 4.061 0 40 GIAB COc1ccccc1NC(=O)c1c(N)c(C(=O)c2cccs2)n2ccccc12 12342045 CUXFFBQPMZGQML-UHFFFAOYSA-N 391.452 4.075 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1 12558043 NGORVRUVFGYAEI-UHFFFAOYSA-N 395.890 4.276 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1Cl 12915699 CJZLFCGEXPTVPY-FMQWLBJXSA-N 396.918 4.469 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H]1C 12928326 DOQFKGRGAUALFQ-YRNRMSPPSA-N 392.499 4.157 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 13689894 HXTFECKFYZRDEQ-NRFANRHFSA-N 382.467 4.416 0 40 GIAB CCn1nc(C)cc1C(=O)N(C[C@H]1CCCO1)c1nc2cc(C)cc(C)c2s1 13699898 LJTSEMYCNKBNCB-MRXNPFEDSA-N 398.532 4.264 0 40 GIAB COc1ccccc1C(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1Cl 14119756 AVUQOJMKMCYLMY-KRWDZBQOSA-N 375.852 4.161 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C(C)C)C(C)C)cc1 14154960 OCEHTROTWUYEDG-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB CC(=O)c1ccc(NC(=S)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 16244513 IBQJQJGRSSYODV-SFHVURJKSA-N 382.485 4.194 0 40 GIAB O=C(C1CCCC1)N1CCC(c2nc(NC3CC3)ncc2-c2ccncc2)CC1 19405732 DRJSZTAALZNZBA-UHFFFAOYSA-N 391.519 4.009 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 20111918 XTPUEWKRNPEHKT-OAHLLOKOSA-N 390.936 4.178 0 40 GIAB CC(C)N(C(=O)Cn1c(CN2CCCCC2)nc2ccccc21)c1ccccc1 21783136 UAVTUFWFRXCKNA-UHFFFAOYSA-N 390.531 4.464 0 40 GIAB CN(C)[C@H](CNC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccccc1 21869887 VTLZMNYBYSPISE-OAQYLSRUSA-N 380.463 4.437 0 40 GIAB Cc1ccc(NC(=O)C2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1F 23143394 HMIOVPULHQDPDE-UHFFFAOYSA-N 380.423 4.039 0 40 GIAB COc1ccc(OC)c(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1 23397348 LOUZHVHLKNXUFZ-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2ccccc2F)cc1 23643472 RVNCZOHQNNLVKL-UHFFFAOYSA-N 377.419 4.442 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCc3[nH]c4ccccc4c3C2)s1)c1ccco1 23757734 CYUHLCKEHAJXLB-UHFFFAOYSA-N 391.452 4.273 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1ccc(F)cc1 25372824 UYNNOBWQMRNVFA-LBPRGKRZSA-N 390.299 4.176 0 40 GIAB O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 28478270 MABHMOXKRMWJGK-UHFFFAOYSA-N 384.831 4.431 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2F)s1)N1CCN(c2nccs2)CC1 29612196 CJOVPRSWWXXDID-SOFGYWHQSA-N 399.516 4.373 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@@H](c1ccccc1)c1ccccn1 29715293 MQXBCTYOWGFICC-IBGZPJMESA-N 386.480 4.428 0 40 GIAB COc1cc2c(cc1OC)/C(=C/C(=O)Nc1ccc(C)cc1)N(C)C(C)(C)C2 32010857 FUZZHQPBGLBNDB-UYRXBGFRSA-N 380.488 4.258 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3ccc(F)cc3)sc2c1 32118790 QLDJLGKZWTWRLJ-UHFFFAOYSA-N 387.505 4.327 0 40 GIAB Cc1cccc(OCC[S@@](=O)Cc2nc(-c3cccc(Cl)c3)no2)c1 32801112 OVERIUXYXHPPAM-VWLOTQADSA-N 376.865 4.026 0 40 GIAB COc1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1 32855989 LUBNMRPBMLALBW-UHFFFAOYSA-N 387.501 4.037 0 40 GIAB CCOCc1c(C(=O)O[C@@H](C)c2nc(-c3cccnc3)no2)oc2ccccc12 32876043 KHVDHSLUROFWHT-ZDUSSCGKSA-N 393.399 4.332 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1C 33223183 PFNKQURLMYTEQL-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB Fc1ccc(-c2cc3c(N4CCN(c5ccc(F)cc5)CC4)nccn3n2)cc1 33266294 MQCQFEVCLDMGTP-UHFFFAOYSA-N 391.425 4.001 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2cccs2)n1)NCc1ccccc1 33325151 NKDPAYXEZIRMEU-UHFFFAOYSA-N 391.452 4.160 0 40 GIAB COc1ccc2cc(-c3nc4ccccn4c3NCc3ccccc3)c(=O)[nH]c2c1 35289112 VSEOFRSCUYYTLN-UHFFFAOYSA-N 396.450 4.464 0 40 GIAB Cc1ccc(C)c(Nc2nc(NCCc3cccs3)nc3nccnc23)c1 35681980 XUJKFIBQCAANHY-UHFFFAOYSA-N 376.489 4.496 0 40 GIAB Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N[C@H]3CCCC[C@@H]3C)c12 36618349 RSGJQYWYBOTDGA-LRDDRELGSA-N 393.443 4.235 0 40 GIAB CCCCCn1ccc2c(nnc3c(-c4ccc(Cl)cc4)c(C)nn32)c1=O 40395961 RMXWAQVZYCQISP-UHFFFAOYSA-N 381.867 4.258 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)ccc1OC 49005523 LMXYMWNGDSFBKH-UHFFFAOYSA-N 394.475 4.181 0 40 GIAB Cc1nccc(-c2cccc(NCC(=O)N3CCSc4ccccc43)c2)n1 57942918 QYAWALCUOWVILC-UHFFFAOYSA-N 376.485 4.003 0 40 GIAB CCN(Cc1ccc(O)cc1)C(=O)NCCc1ccc(F)c(Br)c1 58159730 KLQIRFCYPODSAV-UHFFFAOYSA-N 395.272 4.068 0 40 GIAB Cc1cc(-n2c(C)cc(-c3csc(-c4ccc(C(N)=O)cc4)n3)c2C)no1 60844700 PCSNMSOFCPZVFU-UHFFFAOYSA-N 378.457 4.280 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(CSc2nncn2C(C)(C)C)cs1 67751957 KWIHNEZIBXMXHE-UHFFFAOYSA-N 387.534 4.467 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1 69738976 OGOAJHAHTFRARR-KGENOOAVSA-N 383.403 4.421 0 40 GIAB COc1ccc(NC(=O)CN(C)c2nc3c(F)cccc3s2)cc1Cl 70973669 FSHUHPDILCHYJX-UHFFFAOYSA-N 379.844 4.172 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)C12CCCC2 71283891 ZAKQMVRLHRXWMV-HXUWFJFHSA-N 380.488 4.104 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCCC2)C1 72395920 AFLPQMDSNDMVSP-DEOSSOPVSA-N 395.547 4.387 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)s1 72406150 LPUUIYKNDLFOON-UHFFFAOYSA-N 375.885 4.043 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N2CC(Cc3ccccc3F)C2)n1 79019560 WMOLHSKWDMQYNW-UHFFFAOYSA-N 378.451 4.335 0 40 GIAB CN(C)c1cccc(C(=O)NCc2cc(-c3ccncc3)n(C3CCCC3)n2)c1 90607122 QWNRWBMLVUCVDQ-UHFFFAOYSA-N 389.503 4.056 0 40 GIAB COc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)N(C)C)c2ccccc23)cc1 96052712 HRILAWBCGYVASJ-FQEVSTJZSA-N 392.543 4.195 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C3CCCC3)CC2)on1 100743629 IJBBJZLAEUITJM-CALCHBBNSA-N 382.508 4.329 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 101719375 NJVUIKWTUIAMBC-GFCCVEGCSA-N 391.345 4.158 0 40 GIAB COc1cccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(O)=C32)c1 102744173 WFXYHABWDDWAFS-KPZWWZAWSA-N 378.388 4.300 0 40 GIAB Cc1c(C(=O)N(CC(F)F)c2cccc(Cl)c2)cnn1-c1ccncc1 119122676 MAFQGFMWJYHYCJ-UHFFFAOYSA-N 376.794 4.141 0 40 GIAB O=C(Nc1ccsc1-c1nc(C2CC2)no1)C1(c2ccccc2)CCOCC1 206667836 SYTWRLMECQVODA-UHFFFAOYSA-N 395.484 4.362 0 40 GIAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O 210201793 ATIYNSBMOMZUON-OQLLNIDSSA-N 391.832 4.304 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(I)cc1 216394852 UXUHRGLBIVHJKX-GFCCVEGCSA-N 395.240 4.260 0 40 GIAB O=C(/C=C\c1cccs1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220896807 IKZMZAWJTDJGQZ-GEXIGZQTSA-N 385.514 4.354 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 222402390 FRJIPUFETYETMH-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 222748073 XQXBPRHDUDXAIH-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@@H]3C)c(Br)c1 223098285 BENOCFZOBLEYSP-LBPRGKRZSA-N 397.272 4.442 0 40 GIAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CC 223544502 WOXSMWGBUCNZRF-JOCHJYFZSA-N 382.504 4.091 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 225489016 MHCGSBXQOMBZDE-DENIHFKCSA-N 396.531 4.096 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)cc1 225531454 UABRYOJCHBUUQX-HXUWFJFHSA-N 394.559 4.432 0 40 GIAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225590488 JCIGPLZFHCHUTJ-ZDUSSCGKSA-N 393.742 4.496 0 40 GIAB Cc1ccc(SCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225682247 ZVGBZANUSVDFLZ-IBGZPJMESA-N 398.572 4.072 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225711878 DXHKIXHPISJUJQ-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC[C@H](C)C1 225715852 HHVKBPWPJPNAFZ-CVDCTZTESA-N 388.552 4.475 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OC(C)C 225808070 KUKGOJVNFLEEFB-QVKFZJNVSA-N 377.481 4.184 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)ccc1OC(C)C 225808137 KUKGOJVNFLEEFB-BTYIYWSLSA-N 377.481 4.184 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(Cl)c3nc(NN)sc3c2)ccc1Cl 226313391 AJCPEILNZIRCFW-UHFFFAOYSA-N 397.287 4.215 0 40 GIAB CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C(=O)CCCC[C@@H]2N1Cc1ccccc1 248318831 PCLDENUBNWZUOM-MZURWIMNSA-N 391.511 4.346 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)on1 257253322 JYLBVZRJJHFUOO-GOSISDBHSA-N 383.423 4.493 0 40 GIAB Cc1ccc(CN2C[C@@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@H]3C2)s1 306129572 IHCPDSURUBLFDO-XLIONFOSSA-N 385.510 4.072 0 40 GIAB Fc1ccc(CN2CCC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)cc1 306133818 MXANRQJGKAVFFZ-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB CC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccccc1 409118299 PPRPOPUWNRHTHX-IAGOWNOFSA-N 386.565 4.483 0 40 GIAB Cn1nccc1NC(=O)c1cn(CCOc2ccccc2Cl)c2ccccc12 511521901 QKXIBXBWVDQWSB-UHFFFAOYSA-N 394.862 4.360 0 40 GIAB Cn1nc(C2CC2)nc1Cn1ccc(-c2ccc(Br)cc2Cl)n1 518978188 FYDTTZVDJYALOA-UHFFFAOYSA-N 392.688 4.020 0 40 GIAB O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc2nc(CO)[nH]c2c1 524735081 TWVGGJYLZHMQFM-LJQANCHMSA-N 394.862 4.128 0 40 GIAB CCn1ccnc1[C@@H]1OCCC[C@H]1C(=O)Nc1ccc(Cl)c2ccncc12 614158530 WBYNXEIVQGXPCB-RDTXWAMCSA-N 384.867 4.211 0 40 GIAB CCN(CC)C(=O)COc1c(-c2ccccc2Cl)oc2ccccc2c1=O 1994340 ULSRTCXBYOIDFD-UHFFFAOYSA-N 385.847 4.361 0 40 GIAB CC(C)c1ccc(/C=c2/sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 2376462 SZQZWGYUJBBCCT-LICLKQGHSA-N 381.888 4.143 0 40 GIAB CSc1nnc2c(n1)O[C@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2497379 PKIFXSGNSDKJKQ-QGZVFWFLSA-N 384.486 4.075 0 40 GIAB O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccccc1 2808923 HMXHHCUVNXCTFC-UHFFFAOYSA-N 387.411 4.476 0 40 GIAB C[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccnn1S(=O)(=O)c1ccccc1 3016395 BQYYQCIFCNOMKC-CYBMUJFWSA-N 396.390 4.279 0 40 GIAB Cc1ccc2c(COC(=O)/C=C/c3ccc(Br)o3)cc(=O)oc2c1 3421242 MGMHWZDKDAMWBI-QPJJXVBHSA-N 389.201 4.214 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 4134010 CYFWHUSLYTZUFN-JKSUJKDBSA-N 383.831 4.177 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 4475750 ZLGPHEXMQXJFDS-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB Clc1ccc(CNc2ncnc3c2ncn3[C@@H]2CCCCO2)cc1Cl 4778022 HDAJSKIAZVRSAM-AWEZNQCLSA-N 378.263 4.444 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@H]1c1ccccc1 4816736 SIYDJYXFXWPLHN-VQTJNVASSA-N 376.460 4.154 0 40 GIAB O=C(NC1CCN(C(=S)Nc2cccc(Cl)c2)CC1)c1cccc(F)c1 4888661 ROIFOOOYKLCICI-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2cccc(Cl)c2)c2ccccc2S1 5111854 WEYOMDMHLNERMC-CYBMUJFWSA-N 375.877 4.414 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 5182810 OBNIBOKYQKRMPN-FUDKSRODSA-N 383.463 4.343 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2cccc(C)c2)oc1NC[C@@H]1CCCO1 5334496 YEKTXZSRASTANJ-INIZCTEOSA-N 394.408 4.132 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2CCCCS2(=O)=O)c1 5439255 VZMOSSJQLSTVFE-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2cccc(F)c2)NC(=O)N1 5517376 VGKWXGKBJWGYAP-INIZCTEOSA-N 393.340 4.111 0 40 GIAB COc1ccc(O[C@@]2(c3cc(OC)ccc3OC)OC(=O)c3ccccc32)cc1 5812058 ZYODGRBMMMTNDX-HSZRJFAPSA-N 392.407 4.163 0 40 GIAB O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2)SC(Nc2ccc(Cl)cc2)=N1 5892240 VFINSYBSTDPCOV-AWEZNQCLSA-N 394.283 4.432 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3cccc(Cl)c3)c2)C1 6680923 FHERMMIPAIZXAP-LBPRGKRZSA-N 398.937 4.074 0 40 GIAB COc1ccc(CCNC(=O)c2sc(-c3ccccc3)nc2C)cc1OC 6759497 LJCZFZCPYBIILP-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB biogenic Cc1ccc(NC(=O)[C@@H](C)Sc2nncn2-c2cccc(Cl)c2)cc1F 7207859 DDTJFCNFQZLQBP-GFCCVEGCSA-N 390.871 4.488 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12 7656777 RFBFVWDIMDBZHE-UHFFFAOYSA-N 387.819 4.011 0 40 GIAB CCOC(=O)c1c(C)oc2nc(CSCc3ccc(Cl)cc3)[nH]c(=O)c12 7738144 MMGQWAPIKJJLQW-UHFFFAOYSA-N 392.864 4.088 0 40 GIAB COC(=O)c1cc2ccccc2cc1OCC(=O)N[C@H]1CCCc2ccccc21 7985560 PPGVEZALJRVLAZ-NRFANRHFSA-N 389.451 4.199 0 40 GIAB Cc1cccc(C)c1NC(=O)COc1ccc(C(=O)Nn2c(C)ccc2C)cc1 8120825 UZSMCBANIMUEDX-UHFFFAOYSA-N 391.471 4.123 0 40 GIAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(Cl)cc1Cl 8378335 VAYWFNIMEOTDTQ-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1C 8571357 NCSFOMUNVZGVAC-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 8783592 RWHYBHYBUSUUHE-AWEZNQCLSA-N 380.444 4.360 0 40 GIAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)C(C)C)cc3)nc12 9623375 IPTFXVGWCSDLPR-UHFFFAOYSA-N 388.514 4.348 0 40 GIAB CCOc1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)O[C@H](C)C2 9755627 RULGCFSLWVXAKT-GFCCVEGCSA-N 384.457 4.281 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)c(C)c2)cc1 10552153 AWXBGBGNWJZKSX-UHFFFAOYSA-N 384.480 4.070 0 40 GIAB CCc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1 10970437 NSBKOTKOKMIXQI-UHFFFAOYSA-N 393.512 4.461 0 40 GIAB CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)c2cc(F)cc(F)c2)n1 11058078 LUDFXCUONBTJAL-UHFFFAOYSA-N 391.374 4.438 0 40 GIAB O=C(NCc1nc2ccccc2n1CCCOc1ccccc1)c1ccco1 11667237 ONXWBJYGRUJYGS-UHFFFAOYSA-N 375.428 4.028 0 40 GIAB Cc1nn(CCC(=O)N2CCCc3c(Cl)cc(Cl)c(O)c32)c(C)c1C 12290731 MNXBOKHFEICIJF-UHFFFAOYSA-N 382.291 4.190 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c1 12544818 OGTSPTKGRMZZHQ-UHFFFAOYSA-N 398.509 4.138 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N3CCN(Cc4cccs4)CC3)ccc2c1 12567336 WFIOSUJODOMWGC-KRWDZBQOSA-N 394.540 4.358 0 40 GIAB COC(=O)c1occc1CSc1nnc(-c2ccco2)n1-c1ccccc1 12641094 GJORWLBKURUNDE-UHFFFAOYSA-N 381.413 4.199 0 40 GIAB CC(C)c1noc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)n1 12647993 CHSBNJBVUYISAW-UHFFFAOYSA-N 378.457 4.184 0 40 GIAB Cc1nc2cc(N[C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2o1 12736919 LZXNRMHFYNFMLL-SNVBAGLBSA-N 379.338 4.474 0 40 GIAB COc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)c(OC)c1 12774310 VSPSFZOFICHBRU-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB Cc1ccc(-c2csc3ncn(C[C@H]4COc5ccccc5O4)c(=O)c23)s1 12821097 OSSCLWJAWJGLER-ZDUSSCGKSA-N 396.493 4.335 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCc1c(C)nc(SC)[nH]c1=O 12913902 ISSFLXCNYRFOFR-UHFFFAOYSA-N 393.940 4.150 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(-c2ccccc2F)o1 12986433 PSZUCLABZFUTJK-UHFFFAOYSA-N 386.810 4.416 0 40 GIAB Cc1ccsc1C(=O)Nc1ccnn1Cc1ccc(Br)cc1 13014331 OXNIPRZSAHWEHX-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB CCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCCc3ccccc32)o1 15881369 QPWIMKVWUMHCNZ-UHFFFAOYSA-N 386.455 4.233 0 40 GIAB Cc1cc(Cl)ccc1OCCCc1nn2c(=O)c3ccccc3nc2s1 17078764 SHKKNNORRRBVNG-UHFFFAOYSA-N 385.876 4.278 0 40 GIAB CCOC(=O)c1oc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2c1C 17297282 HGBBZTGVADEPAJ-UHFFFAOYSA-N 383.400 4.187 0 40 GIAB biogenic COc1cccc2cc(C(=O)Nc3ccc(-c4nccs4)cc3)c(=O)oc12 17589651 RHZIQGHMXMSWQL-UHFFFAOYSA-N 378.409 4.177 0 40 GIAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccn1 18194490 VFVLWHDKTBYUNI-IRMYBRCSSA-N 380.447 4.325 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CC3CCCC3)CC1)N2 19128592 PGOZVIWCHAHGFQ-DLBZAZTESA-N 380.483 4.001 0 40 GIAB Brc1ccc([C@H](Cc2ccccc2)N[C@H]2CN3CCC2CC3)cc1 19363392 DCJMNODLUBWXRL-SFTDATJTSA-N 385.349 4.417 0 40 GIAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(CC2CC2)C1 19447318 FBIBJSSMHZAFRM-RUZDIDTESA-N 391.559 4.165 0 40 GIAB O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2Cc1ccc2ccccc2n1 19712612 YUNRACGWGCGUNB-PWWKTKHKSA-N 385.511 4.262 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)O 19850628 BYVMCUXQCMJSRL-CTNGQTDRSA-N 392.455 4.123 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)Cc2csc(-c3ccccn3)n2)n1 25013980 WBGCVXLCGJHJTQ-UHFFFAOYSA-N 389.484 4.189 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](c2ccc(CC)cc2)N2CCCC2)cc1 28293148 FHXBMRFWOIJPCL-HSZRJFAPSA-N 380.532 4.144 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-n1cccc1 28534655 RCGXKCWJZDKBNQ-UHFFFAOYSA-N 396.303 4.126 0 40 GIAB O=C(NCc1ccc(Cn2ccnc2)cc1)c1csc(-c2cccs2)n1 28695336 YNUJRXNHBMRPTH-UHFFFAOYSA-N 380.498 4.046 0 40 GIAB COCc1ccccc1CNC(=O)N[C@H](C)c1cnn(-c2ccc(C)cc2)c1C 29734893 KZFCDXWBHNDGLO-QGZVFWFLSA-N 392.503 4.196 0 40 GIAB O=C1CCCN1c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1 30493605 YMXJYVNCHFSZKH-UHFFFAOYSA-N 393.464 4.248 0 40 GIAB Cc1cccc(OCCNC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1 31031107 OALILSXGKMVWAM-UHFFFAOYSA-N 379.416 4.041 0 40 GIAB Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)NCc2ccccc2)cc1 35311794 GYYCPSOPOTTZPA-FRIKZZABSA-N 391.515 4.020 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2c1 35316545 KLMMVODPVDZGTN-NRFANRHFSA-N 381.495 4.194 0 40 GIAB CCn1nc(-c2nn3c(-c4cc(Cl)ccc4Cl)nnc3s2)cc1C 36353671 SUXGLIHASIZFEG-UHFFFAOYSA-N 379.276 4.351 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1F 38594607 RIOURHJDRDSXSY-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB Cc1ccccc1CSCCNC(=O)c1ccc(Cn2ccnc2C)cc1 38853069 ITWVPLKUHIQCGP-UHFFFAOYSA-N 379.529 4.211 0 40 GIAB O=C(CSCc1ccc(Cl)s1)NCc1ccccc1Cn1ccnc1 40023579 RQCWRGXGAPBEAV-UHFFFAOYSA-N 391.949 4.196 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1cccc(CN2CCSCC2)c1 43211355 NPFJRSOAKUXZKM-UHFFFAOYSA-N 377.550 4.322 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)c1C 44911691 CTUPTSXWPYHFQH-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 44918652 JPBWMWZBRXWTKQ-FQEVSTJZSA-N 375.472 4.272 0 40 GIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1 47305655 BCCYXWSBYVVXJY-UHFFFAOYSA-N 388.511 4.247 0 40 GIAB O=C(NCc1nncn1-c1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 47909060 RSRYNKPNRNYZKU-UHFFFAOYSA-N 380.879 4.049 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)Nc3ccc(N4CCCC4)nc3)c2C)cs1 48265750 PTXCPBJPBSAYFK-UHFFFAOYSA-N 395.532 4.171 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)c1C 56200709 PYROMCDHTLDVTL-UHFFFAOYSA-N 390.365 4.291 0 40 GIAB COC(=O)c1c(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)sc(C)c1C 57315487 CWLVUYJERTXOHU-LLVKDONJSA-N 380.897 4.094 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2C)nc2ccsc2c1=O 57426377 HMPXSOAFJQXMFA-UHFFFAOYSA-N 387.530 4.297 0 40 GIAB CCn1c(CNC(=O)CSCc2ccc(Cl)s2)nc2ccccc21 57995949 GWPHLUPKKGKTNX-UHFFFAOYSA-N 379.938 4.321 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3)CC2=O)cc1C 59227364 LOMLHTJSWGEILG-CQSZACIVSA-N 387.277 4.058 0 40 GIAB C[C@H](O)CN(C)c1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 63255826 WVUYUOAWWGUBSY-AWEZNQCLSA-N 376.485 4.237 0 40 GIAB CCn1cc(NC(=O)CCN2c3ccccc3Sc3ccccc32)ccc1=O 65609823 MBIRRSNAKPZWIM-UHFFFAOYSA-N 391.496 4.500 0 40 GIAB Cc1nc2cc(NC(=O)CN(C)c3nc4c(F)cccc4s3)ccc2s1 70973714 GYTCVBAVHFVHKT-UHFFFAOYSA-N 386.477 4.428 0 40 GIAB CCCN1CCCC[C@@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216480 UFAMEDMPFIVVNN-LJQANCHMSA-N 388.556 4.076 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(CCc4ccccc4)ccn3n2)cc1Cl 72329606 IDCLCQGYGKGIPS-UHFFFAOYSA-N 393.874 4.458 0 40 GIAB C[C@H]1[C@@H](N2CCCC2)Oc2cc3c(cc2[C@H]1c1ccc(N(C)C)cc1)OCO3 73369901 VEINRYGCKDRNLM-IEKZBVHVSA-N 380.488 4.064 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nn2)n1 77197124 GMBCSSBSJNHSHF-UHFFFAOYSA-N 395.772 4.204 0 40 GIAB O=C(Nc1cc(F)ccc1Cl)N1CCC[C@@H]1c1nnc2n1CCCCC2 95958294 XKZGBMNXCYRSMF-OAHLLOKOSA-N 377.851 4.166 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 102286224 UOPPUFJKTZFCCB-XLAORIBOSA-N 387.495 4.122 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102386229 XHQLPICLBCPDMP-CKKDKOFSSA-N 395.474 4.376 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)o2)c(C)c1Cl 102618232 YDBJRQMQCZUWJL-SIUGBPQLSA-N 375.900 4.349 0 40 GIAB c1ccc(C[C@@H]2COC(c3cccc(C4=N[C@H](Cc5ccccc5)CO4)c3)=N2)cc1 196918799 UHOAUNITQWOZKN-DNQXCXABSA-N 396.490 4.463 0 40 GIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(C)cc3)C(=O)O)n[nH]2)c1 213370771 MDGBXDQJHVMMGX-IUXPMGMMSA-N 397.456 4.015 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1C 219311445 NVDFMVOQQJTLDI-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cccc(C)c1)S(C)(=O)=O 220502745 HXFOVANCJYJZBZ-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220557880 LIDPZNPHQAUOBT-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB CC[C@@H](NC(=O)CCc1cccc2ccccc12)c1ccc(S(C)(=O)=O)cc1 222678813 AEZJGPQLZMNFFS-JOCHJYFZSA-N 395.524 4.443 0 40 GIAB CCOc1ccc(CNS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 224963830 NQAQVEQZMUOJCR-UHFFFAOYSA-N 377.506 4.004 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3C[C@@H](C)C[C@@H](C)C3)cc2)CCCC1 225706817 LMSHLPWRFSZAAW-KDURUIRLSA-N 388.552 4.331 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)COc2cccc(C(F)(F)F)c2)c1 225811886 NOESJHKDZHOUDG-UHFFFAOYSA-N 381.350 4.208 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1F 225820913 USFWGUKIBSGFLE-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3cccc(C)c3oc2=O)CC1 226035423 SLWXSYUDTAFSMK-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB COc1cc(OC)cc(-c2nc3cc(N(C)C(=O)C(F)(F)F)cc(C)c3o2)c1 226272263 RRUAMIWDXMUSEZ-UHFFFAOYSA-N 394.349 4.346 0 40 GIAB CC1CCC(NC(=O)[C@@H]2[C@@H]3CC[C@@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 247970649 ABOIDIMBSMYEAJ-POADMJNPSA-N 387.907 4.395 0 40 GIAB COCCCNC(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 257239228 HONGRBMTDVJRLQ-RUZDIDTESA-N 395.543 4.442 0 40 GIAB Cc1cccc(CN2CCN(C)[C@@H](c3ncn4cc(-c5ccccc5)ccc34)C2)n1 306142338 WWGFQZSUMAGHIK-XMMPIXPASA-N 397.526 4.193 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2CC)cc1NC(=O)CC 408696895 FVTMWVMHCSLSBW-UHFFFAOYSA-N 390.505 4.105 0 40 GIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCCCCC1 409185721 PBBNWMLEFAARQY-QHCPKHFHSA-N 394.540 4.477 0 40 GIAB O=C(Nc1ccc(Oc2ccnc3ccccc23)c(F)c1)c1cc2n(n1)CCO2 585139894 WHYQDNQPZJQYMR-UHFFFAOYSA-N 390.374 4.007 0 40 GIAB COc1cccc(C(=O)NCc2ccc(-c3n[nH]cc3-c3ccncc3C)cc2)c1 585165389 UYPQSLNEGDDYAG-UHFFFAOYSA-N 398.466 4.386 0 40 GIAB Cc1ccncc1CC(=O)NCC1(c2ccc(Br)cc2Cl)CC1 615354660 QPAYPVGMOUORMU-UHFFFAOYSA-N 393.712 4.196 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)Cc1cscn1 622781214 LCVPAEWCQYJKMD-BETUJISGSA-N 391.924 4.381 0 40 GIAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1ocnc1C(F)(F)F 635468544 ZBJHRCCNHYYWRI-UHFFFAOYSA-N 379.338 4.053 0 40 GIAB C[C@@H](NC(=O)N1CCC(c2ccc3cccnc3n2)CC1)C1CCC(F)CC1 661956763 NTJRLCXOOLEWGG-MDCZIUGASA-N 384.499 4.436 0 40 GIAB CN(CC1CCN(C(=O)c2ccccc2F)CC1)c1cc(C(F)(F)F)ccn1 1888869916 DEBMYSQLFCDRTH-UHFFFAOYSA-N 395.400 4.228 0 40 GIAB COc1ccc(-c2csc3ncn(Cc4ccc(C)cc4)c(=O)c23)cc1OC 646358 KLSOTTMXYNYNKV-UHFFFAOYSA-N 392.480 4.499 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C 781474 UZTPVIKUCUZSOT-UHFFFAOYSA-N 380.517 4.236 0 40 GIAB CC[C@H](C)OC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 957124 GDIBCSBFCHVHJH-AWEZNQCLSA-N 398.411 4.314 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccn1 1362593 MBVQUDIDYGDIHV-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB Cc1nn(CCC(=O)N2CCCC[C@@H]2c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C 2094955 KLAMKPGFTHNORP-JBYIUTFZSA-N 378.520 4.026 0 40 GIAB biogenic COc1cccc(/C=C/C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)c1OC 3248890 KIRIWQGZOCDQFS-MDZDMXLPSA-N 394.345 4.162 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)o1)C(=O)N[C@@H]1CCCc2ccccc21 3405770 LFUPVPANIFSGRA-RDTXWAMCSA-N 379.485 4.411 0 40 GIAB Cc1cccc2sc(N(CCN(C)C)C(=O)c3nc4ccccc4s3)nc12 4359219 GYRJWHCTWYCKHK-UHFFFAOYSA-N 396.541 4.423 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 4373928 STMRGEJBMFOLML-GFCCVEGCSA-N 382.222 4.060 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)c1ccccc1Cl 4592901 DOJHICOSMFRWIN-ATNYCFDYSA-N 395.842 4.095 0 40 GIAB C[C@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NC1CC1 5448099 IUKUPELNFJTAQQ-AWEZNQCLSA-N 389.536 4.130 0 40 GIAB CC[C@H]1C[C@@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C 5469105 UIAJZRNLRIXGIP-RYUDHWBXSA-N 386.277 4.485 0 40 GIAB CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1 5485084 HPVOOKMRQIHYQG-GFCCVEGCSA-N 392.249 4.032 0 40 GIAB CC1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)CC1 5488760 HOSBJXRMXPPGBA-UHFFFAOYSA-N 376.456 4.130 0 40 GIAB O=C(COc1ccc(-c2nccc(-c3ccccn3)n2)cc1)NC1CCCCC1 5778592 GHRZAILDCYFULK-UHFFFAOYSA-N 388.471 4.033 0 40 GIAB Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)nc1-c1ccc(Cl)cc1 5792508 LHSUKYIRRFGOMM-DHMWGJHJSA-N 390.892 4.457 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 6128912 BVDJKXOKLNUQTI-UHFFFAOYSA-N 394.500 4.274 0 40 GIAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@@H]1COc2ccccc2O1 6236417 DOSGZKHWHVSVDA-AWEZNQCLSA-N 383.625 4.156 0 40 GIAB Cn1ccnc1SCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1 6370124 BFOJHYFFQWXFOR-UHFFFAOYSA-N 388.905 4.331 0 40 GIAB CC(=O)c1cccc(OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 6837913 JQBNGQZJPJOSFC-UHFFFAOYSA-N 388.395 4.308 0 40 GIAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H](C)Oc1cccc(Cl)c1 7759793 YUEMWAJTYLFURT-AWEZNQCLSA-N 385.851 4.206 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(-c4nnco4)cc3)c2)cs1 7779072 GLRKMSPHZFRHFT-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc3cccnc23)CC1=O 7929341 VMQCGUQRJSUMNB-LJQANCHMSA-N 388.467 4.318 0 40 GIAB COC(=O)c1ccc(NCC(=O)Nc2ccccc2Oc2ccccc2)cc1 7955934 WVBPOSBLIFMNRX-UHFFFAOYSA-N 376.412 4.316 0 40 GIAB O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCc2ccccc21 8324475 XJEMTFCNMKXLGI-UHFFFAOYSA-N 390.508 4.455 0 40 GIAB CNc1nc(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc12 8723968 ARWKLRDSTHHUFO-CYBMUJFWSA-N 382.489 4.183 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1 8917434 YFZUCMUANJHEBQ-KRWDZBQOSA-N 385.395 4.071 0 40 GIAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1OC 9187464 CXWBJRAATJFVIK-NRFANRHFSA-N 387.439 4.100 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)NCCSCc1ccc(Cl)cc1 9694919 SCMFVISXRNNWKB-UHFFFAOYSA-N 390.357 4.346 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCCc1ccccc1 10110179 BXYRREWOTSUPEE-UHFFFAOYSA-N 378.335 4.431 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)n3cccc/c3=N\C3CCCCC3)n2)cc1 10815090 ZJJGSAAAMRXAEA-HIXSDJFHSA-N 390.487 4.353 0 40 GIAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccccc2F)cc1 11116531 RHLPGRBMYLZJCC-VQTJNVASSA-N 397.475 4.342 0 40 GIAB COc1ccc2cc(CNC(=O)[C@H](C)Oc3ccc(C(C)=O)cc3)ccc2c1 11122923 BIPKWWMROYFXCY-INIZCTEOSA-N 377.440 4.135 0 40 GIAB O=C(NCCCCOc1ccc(F)cc1)c1ccc(Br)cc1F 12392937 ODDIORGIGHRXCZ-UHFFFAOYSA-N 384.220 4.316 0 40 GIAB CCc1ccc([C@H](NC(=O)c2cccc(C(N)=O)c2)c2cccc(F)c2)cc1 12552114 LYOGQTCTGQZYIL-NRFANRHFSA-N 376.431 4.006 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2coc3cc(OC)ccc23)c(OC)c1 12616951 HNIVCGLUHYIOAA-HXUWFJFHSA-N 395.455 4.365 0 40 GIAB CC(=O)N1CCc2cc(Nc3nc(-c4ccncc4)nc4ccccc34)ccc21 12771042 PXWNBMPFZMXXDK-UHFFFAOYSA-N 381.439 4.344 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12858017 QSJVDNQCYMADDC-ACGJQVIASA-N 379.456 4.233 0 40 GIAB CN(Cc1ccccc1NC(=O)c1ccc2c(c1)OCC(=O)N2)C1CCCCC1 12917513 DGCQPGYDZLQNFC-UHFFFAOYSA-N 393.487 4.034 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)s1)C1CC1 12932352 HTUBZIRJVHCZBE-UHFFFAOYSA-N 395.484 4.258 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CN(C)c1nc2ccccc2s1 13015233 AWNAOFAEFISNTF-UHFFFAOYSA-N 390.306 4.442 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2C)c(C)c1 13879463 DGOWNSONEIWUHE-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2C2CC2)cc1 14077722 QFXJOIKLYTVYBM-OAHLLOKOSA-N 399.564 4.285 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@@H](C)c2cccc(Cl)c2)cc1 15481955 UPDYBRUAWHZSNJ-INIZCTEOSA-N 382.895 4.432 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(C)ccc3C)ccc21 15867623 MNIFNDXMGHOFQI-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB CCc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 16343912 WEYYIGCVDKGHGF-HXUWFJFHSA-N 380.488 4.186 0 40 GIAB Cc1cccc(NCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18322656 LYQNCTWKVIHXMI-ULBZPVTCSA-N 394.474 4.257 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(CCc2ccccc2)C1 19081812 NMKJASKBDHFFJL-UNMCSNQZSA-N 379.548 4.240 0 40 GIAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CCCCN2Cc2ccc(F)cc2)n1 19585269 JMZRJJGNYJEKRH-OAQYLSRUSA-N 391.494 4.471 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN2Cc2cnn(C)c2C)n1 19690886 SNDSMDHZEQXKQZ-QHCPKHFHSA-N 378.495 4.499 0 40 GIAB CC(C)CN(CC(C)C)C(=O)Cn1c(CN2CCCCC2)nc2ccccc21 21171100 SQHVLNLBQSJCNT-UHFFFAOYSA-N 384.568 4.163 0 40 GIAB CCOc1ccc([C@@H]2CCCN2Cc2cc(=O)n3cc(Cl)ccc3n2)cc1 21584795 MQHZSNQTXZXYDX-IBGZPJMESA-N 383.879 4.084 0 40 GIAB CN(CC(=O)Nc1ncc(Cc2ccccc2Cl)s1)Cc1ccco1 22240953 AWUKZSKRDXOMRX-UHFFFAOYSA-N 375.881 4.051 0 40 GIAB O=C(Cn1c(-c2ccccc2Cl)nc2ccccc21)Nc1ncccc1O 22264996 QLCRYNHOTWDSQE-UHFFFAOYSA-N 378.819 4.096 0 40 GIAB Cc1cccc(CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 23653998 HVEQTROAVGDVKW-UHFFFAOYSA-N 382.529 4.493 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@H]2CCc3ccccc32)cc1 24758013 WRJUHSJCKWCFGY-IBGZPJMESA-N 392.528 4.452 0 40 GIAB CN1CCN(C(=O)c2ccc(C3SCCS3)cc2)[C@H](c2ccccc2)C1 24983521 NIKQPSRTJVOUBK-IBGZPJMESA-N 384.570 4.294 0 40 GIAB C[C@@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2c(c1)OCO2 25980387 NNJVOVCWINFONY-SNVBAGLBSA-N 391.399 4.279 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cc(F)c(F)cc2Cl)C2CC2)c1 26028869 QNDKUMJYYAYVPL-UHFFFAOYSA-N 381.806 4.440 0 40 GIAB Cc1nn(-c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)c(C)c1Cl 28241098 VFFIKXAACUPVRP-UHFFFAOYSA-N 383.835 4.166 0 40 GIAB O=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Oc1ccccc1F 28628170 WUCDOHSDYBETMQ-HNNXBMFYSA-N 377.677 4.255 0 40 GIAB COc1cccc2sc(NC(=O)c3c[nH]c(=S)n3-c3ccccc3)nc12 28835688 JMGFWLPCUAFBCQ-UHFFFAOYSA-N 382.470 4.405 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)Cc2coc(-c3ccccc3)n2)c1 32197585 XCNQRXNRZSUPGE-UHFFFAOYSA-N 377.444 4.005 0 40 GIAB O=C(/C=C/c1cccc2ccccc12)NC[C@H](c1cccs1)N1CCOCC1 32895839 FHSHPUCODZQPRR-RQWLHQTBSA-N 392.524 4.104 0 40 GIAB Clc1ccc(-n2c(SCCN3CCCC3)nnc2-c2cccnc2)cc1 35311076 IKGAGAHLVCDJTL-UHFFFAOYSA-N 385.924 4.171 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1cn(-c2ccccc2Br)nn1 40073447 ITVVKYRKAUDROM-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB Cc1cccc(C)c1OCCNC(=O)CCCc1nc(-c2ccc(F)cc2)no1 40113791 CRYYKYGIWXVMEU-UHFFFAOYSA-N 397.450 4.010 0 40 GIAB Clc1cccc(-c2cnc(CN(C[C@@H]3CCCO3)C[C@@H]3CCCO3)o2)c1 40120156 ZTVKKXPFVHZYAN-ROUUACIJSA-N 376.884 4.155 0 40 GIAB Cc1sc2ncnc(SCCC(=O)Nc3nnc(C(C)C)s3)c2c1C 40266448 UTGCOZIWVZRFFG-UHFFFAOYSA-N 393.563 4.404 0 40 GIAB Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 41896949 VBMCJTUHBYVPTQ-HNNXBMFYSA-N 394.393 4.375 0 40 GIAB O=C(c1cn(-c2ccc(Cl)cc2)nn1)N1CCC(Cc2ccccc2)CC1 44166878 SNOSJORNCPFWGH-UHFFFAOYSA-N 380.879 4.016 0 40 GIAB CCCc1c(C(=O)Nc2ccc(NC(C)=O)cc2)cnn1Cc1ccccc1 47046502 RUQJFOMRORLPOU-UHFFFAOYSA-N 376.460 4.095 0 40 GIAB O=C(NC1CCN(Cc2ccccn2)CC1)c1ccc(Oc2ccccc2)cc1 48366400 XDQVCZNPCFVPBD-UHFFFAOYSA-N 387.483 4.268 0 40 GIAB O=C(Nc1cccc(CO)c1)c1ccc(SCc2cn3ccccc3n2)cc1 55528411 JPEPXMDXXNBUCV-UHFFFAOYSA-N 389.480 4.371 0 40 GIAB COc1ccc(C)cc1-n1ccc(C(=O)NC[C@@H]2CCCc3ccccc32)n1 58417770 HIONTUTZJVEYAY-SFHVURJKSA-N 375.472 4.039 0 40 GIAB COCc1nc(C(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cs1 68425445 QNDIVIUSSGHIJU-LJQANCHMSA-N 392.908 4.054 0 40 GIAB O=C(CCn1ccnc1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12 68821458 UAQBJLBMDFHJLS-UHFFFAOYSA-N 376.391 4.392 0 40 GIAB CCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccc(Br)cc1 72228972 DFRWKTKQYGLQKV-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cc(Cl)ccc2C)C(=O)N1 72333299 UFAKXJCNCQFGCW-FOIQADDNSA-N 386.835 4.205 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCN(Cc4cccc5cccnc45)C3)n2)c1 72369893 HYZHKSCROBPHSZ-LJQANCHMSA-N 386.455 4.283 0 40 GIAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)C3CCCCC3)n2)s1 72375187 QFNJTHLNLYGPRN-INIZCTEOSA-N 385.537 4.483 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)C1CN(c2nc3ccc(F)cc3s2)C1 77101416 AECDHQGFAGXLGH-CQSZACIVSA-N 383.492 4.009 0 40 GIAB Cc1cc(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)c(C)n1CC(F)(F)F 84079598 GMDBRNJSVCUYSI-KBXCAEBGSA-N 380.410 4.269 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCCSCC2)cc1Cl)c1ccco1 84429465 CMXSDIDSELFTCL-UHFFFAOYSA-N 379.869 4.156 0 40 GIAB CCC(CC)n1nccc1C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 89943219 XHSNYMKUSJYKFD-QFIPXVFZSA-N 398.551 4.210 0 40 GIAB Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 90606991 DMHYDSZPEHQPHG-UHFFFAOYSA-N 399.450 4.277 0 40 GIAB CCOC(=O)c1cc(I)cc(SC(F)(F)F)c1 91252546 AOBHONCODLWGQZ-UHFFFAOYSA-N 376.137 4.080 0 40 GIAB CCN(CC)CC(=O)c1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1 91695502 SUHLPHAUQAXARP-UHFFFAOYSA-N 379.426 4.358 0 40 GIAB COCCOCc1cc(C(=O)Nc2ccc(Oc3ccccc3)cn2)ccc1F 95961439 YBKRDGFPNIQMPP-UHFFFAOYSA-N 396.418 4.428 0 40 GIAB O=C(Nc1cccnc1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96037771 PSOWRJKRZXQWGS-UHFFFAOYSA-N 396.454 4.064 0 40 GIAB O=C(NCc1ccncc1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154734 VKWNYVSINGOFDU-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB O=C(Nc1ccc(Cl)cc1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96817263 BKACCKPXDBLXEL-QGOAFFKASA-N 391.818 4.223 0 40 GIAB CCOc1cc2c(cc1NC(=O)/C=C\c1cccc(OC)c1OC)O[C@H](C)C2 96926054 ZKGPMCQSAJQXOP-CFYYFVFUSA-N 383.444 4.078 0 40 GIAB CCCc1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(S(=O)(=O)c2ccccc2)C3)cc1 101323105 LXUURPJFSCMILP-WOJBJXKFSA-N 397.540 4.249 0 40 GIAB CO[C@H]1CCCN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)C1 102762640 RRTVVOQNZTWNDE-INIZCTEOSA-N 376.403 4.283 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC(=O)[C@@H]32)C1 118929129 HEWMFRQFEUGQOK-RUINFSKGSA-N 390.520 4.072 0 40 GIAB O=S(=O)(NCc1cncc(-c2ccsc2)c1)c1ccccc1C(F)(F)F 206951174 GGWIFPBLNYKGLD-UHFFFAOYSA-N 398.431 4.307 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(N2CCCC2=O)cc1 219204599 UTODKIVOTNPUBT-LJQANCHMSA-N 378.472 4.154 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222735263 NOVIIGGABVTYER-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB Cc1ccc(C)c(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 223511119 YZFOOCGFAIHUSM-UHFFFAOYSA-N 386.249 4.046 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)ccc1Cl 224460149 IRLFUUNVIIYUBU-CYBMUJFWSA-N 387.863 4.411 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3C[C@H](C)C[C@@H](C)C3)cc2)CCCC1 225706844 LMSHLPWRFSZAAW-RTBURBONSA-N 388.552 4.331 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(C(=O)c1ccccc1)CCO2 257293882 QRPCSTXOOFZOLX-FIXSFTCYSA-N 379.500 4.332 0 40 GIAB Cc1cccc(CC(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)c1 257303580 SHUHPJBEVXEZNM-XGAFWQRZSA-N 388.515 4.413 0 40 GIAB COc1ccc(CN(CC2CCC2)C(=O)Cc2noc3ccccc23)c(OC)c1 511730138 NGYDCBIOFUAYRF-UHFFFAOYSA-N 394.471 4.216 0 40 GIAB O=C(C[C@H](c1ccsc1)n1cccc1)Nc1n[nH]c(CCC2CCCC2)n1 524735620 NYACOKJAPBZFLE-QGZVFWFLSA-N 383.521 4.409 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CC[C@H](c2nccn2C)C1 533757363 ZSYVCJZRXAVYDS-SFHVURJKSA-N 382.552 4.076 0 40 GIAB O=C(NCc1cnn2ccccc12)N1CCC([C@H](F)c2ccccc2F)CC1 585082863 ATYULZFBPOSHAZ-FQEVSTJZSA-N 384.430 4.106 0 40 GIAB O=C(Nc1cccc(O)c1Br)c1cccn1Cc1cccs1 1636026454 SSJAIEVLCSTGDQ-UHFFFAOYSA-N 377.263 4.318 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@H](O)c1ccc(-c2cccs2)o1 1889077145 ZGDBVMBTEFTTOX-HNNXBMFYSA-N 375.877 4.444 0 40 GIAB Cc1csc(C(=O)N2CCC3(CCN(C(=O)c4ccccc4)CC3)CC2)c1 2055793412 ZFDGLXKUOMGTAZ-UHFFFAOYSA-N 382.529 4.215 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1F)c1cccc(C(F)(F)F)c1 630178 BULXINMHQGOJIX-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1ccc(S(=O)(=O)N(c2ccccc2-c2ccccc2)[C@@H](C)C(=O)O)cc1 1704837 CJTXEFRZDAICEV-KRWDZBQOSA-N 395.480 4.330 0 40 GIAB Cc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccccc34)cc2oc1=O 2149656 FSSOGPFRQMYNFA-UHFFFAOYSA-N 375.424 4.472 0 40 GIAB biogenic CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCC3 2262063 ZWBHAORTMZELBZ-UHFFFAOYSA-N 392.546 4.107 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2411296 LYMMTOHIPVYNAI-OALUTQOASA-N 391.475 4.028 0 40 GIAB Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 3184858 HMEPEMNLJNHUEY-UHFFFAOYSA-N 383.451 4.404 0 40 GIAB CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 4062260 KOMZQGPPCJWKNV-UHFFFAOYSA-N 382.514 4.112 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1C 4580384 HNDCRXNRHNMHHQ-UHFFFAOYSA-N 377.550 4.197 0 40 GIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCc2ccccc21 4890281 DTXDYIPDHZQRKT-UHFFFAOYSA-N 390.512 4.216 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1 5170328 BSEBOGOHUBFRLS-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCCN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O 6654713 XHFGRGYIWWIWKH-YHYXMXQVSA-N 376.659 4.254 0 40 GIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1 6880814 LBBQQSBAXOAGNT-UYRXBGFRSA-N 381.453 4.395 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 6964819 CBULYTUGWAKPEA-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCCc1ccc(C(F)(F)F)cc1 7006932 CNRFQFBPYSTTTP-UHFFFAOYSA-N 386.211 4.369 0 40 GIAB CC[C@H](NCc1cc(=O)n2cc(C)ccc2n1)c1ccc(Br)cc1 7375308 ZMSISWPLWQLXAV-KRWDZBQOSA-N 386.293 4.006 0 40 GIAB COc1ccc(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 7389520 UYBKERBXOUAQQN-UHFFFAOYSA-N 393.830 4.482 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 7405743 FLOLKXUWBFQHSY-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB CSc1cccc(N2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)c1 7767554 DVLVYMPFUUVQIM-GFCCVEGCSA-N 383.498 4.010 0 40 GIAB COc1cc(Cn2c(=O)oc3cc(Cl)ccc32)c(OC)cc1Br 7866818 BGSDXQBIUNTIRG-UHFFFAOYSA-N 398.640 4.076 0 40 GIAB Cc1ccc(C)c(-n2nnnc2SCc2nc(-c3ccccc3Cl)no2)c1 7912783 TXNUDOVVZOQGMQ-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB CCc1cccc(C)c1NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 8133902 QPAHWPAXTCIXLM-UHFFFAOYSA-N 381.863 4.317 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCn3cccc3[C@@H]2C)o1 8157295 SIUUQYYRFPFXTO-AWEZNQCLSA-N 375.432 4.078 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 8370400 YWNLYLNRPUYBEW-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 8497440 MWVJRFVCLHXZED-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)NC3CCCCC3)c(=O)[nH]c12 8772696 BNRHPRKJDADTPB-UHFFFAOYSA-N 393.487 4.474 0 40 GIAB CCC(CC)N(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccccc1F 9387825 IJKCXYLRMKTXRR-UHFFFAOYSA-N 389.446 4.033 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C(C)(C)C)cc1 10324901 JUGPWPIYJJPLQX-UHFFFAOYSA-N 399.487 4.359 0 40 GIAB CC(C)Cn1c(SC[C@H]2CCCO2)nc2ccc(Br)cc2c1=O 11563301 WAYGBROEHVSAQA-CYBMUJFWSA-N 397.338 4.086 0 40 GIAB CN(C(=O)c1cccc(NC(=O)[C@@H]2OCOc3ccccc32)c1)C1CCCCC1 12196408 FUNNCPKAAKAQCP-OAQYLSRUSA-N 394.471 4.138 0 40 GIAB CC(C)[C@H](C)NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 12220105 LFSYQWJNCWUSDX-AWEZNQCLSA-N 392.446 4.120 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C1CCC1 12548424 RNVYGUDTAJENPY-UHFFFAOYSA-N 398.406 4.245 0 40 GIAB C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccc(F)cc1F 12770423 ZDNCEGLXTRYNJV-LBPRGKRZSA-N 385.389 4.269 0 40 GIAB COc1ccc2nc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)ccc2c1 12804238 MQFGJPOYEBIFTC-UHFFFAOYSA-N 387.439 4.404 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Br)c1ccc(F)cc1F 12921928 YGIHZVPUWAODIQ-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1Cn1cccn1 12948841 NIYYWBXWWGPTIE-MDZDMXLPSA-N 385.389 4.280 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccccc3OC)cs2)cc1OC 12982685 XILVYBJWHAXKKT-ZDUSSCGKSA-N 398.484 4.327 0 40 GIAB CC[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1Br 12988080 DHAZLMALKHPRIW-ZDUSSCGKSA-N 386.336 4.209 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc(-c3cccc(OC)c3)nc2C)cc1 13693351 OOUKTQITEGUBPW-UHFFFAOYSA-N 382.441 4.166 0 40 GIAB C[C@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)c(Cl)c1 14061005 UYPGOVWGSJEYBM-JTQLQIEISA-N 396.299 4.032 0 40 GIAB COc1ccc2cc(CN(C)C(=O)NCc3ccc(OC)c(OC)c3)ccc2c1 17069160 YZUKHRVLHUSFLC-UHFFFAOYSA-N 394.471 4.207 0 40 GIAB Fc1cccc(CN(CCCn2ccnc2)Cc2cccn2-c2cccnc2)c1 19293764 BVGSYROOSHMQNI-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB CC(C)CC(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1 19446323 BIEZUCJXFXHFAD-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB C[C@@H](CNC(=O)c1cc(C2CCOCC2)c2cnccc2n1)c1ccccc1 19456461 SFTYZOCGTJFXRO-INIZCTEOSA-N 375.472 4.057 0 40 GIAB C[C@@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1 19457703 NGXDXKYEFKNTOA-ROUUACIJSA-N 395.478 4.129 0 40 GIAB Cn1ccnc1-c1nc(NC[C@]2(C)CCCO2)ncc1-c1cccc(Cl)c1 19461262 LSCMMWCUSWWXFG-FQEVSTJZSA-N 383.883 4.179 0 40 GIAB COc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4ccccn4)CC3)c2)c1 19690974 MZNQMPOCHKYBLX-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc(C2CCN(C(=O)C[C@H]3CCCO3)CC2)n1 19691870 QUPQTPVFCDRUQG-JOCHJYFZSA-N 396.506 4.395 0 40 GIAB CC(C)c1n[nH]c(CC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n1 19718515 AHUQKEMUVBPYPS-UHFFFAOYSA-N 377.473 4.386 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc(-c2ccccc2)[nH]c1=O 19937253 LDOCDBWGPKTJBT-UHFFFAOYSA-N 383.407 4.482 0 40 GIAB O=C(NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 19939067 GWXXYAFUTKWIHY-UHFFFAOYSA-N 376.300 4.027 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)CCc2nc(-c3cccs3)no2)cc1 21599025 WBAHPTOBYDHBQB-UHFFFAOYSA-N 399.516 4.223 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)NC[C@@H](c1ccccc1)N1CCCC1 23074988 BTHZOKWZOILXDE-NRFANRHFSA-N 389.499 4.228 0 40 GIAB O=C(CCC(=O)c1ccccc1)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 25033028 FPQYJBGAIOPOPD-DEOSSOPVSA-N 383.451 4.432 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2cccc(Cl)c2)cc1C 27740982 KIAFULHHJFEXOZ-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(-n4ccnc4C)cc3)c2)n1 28242987 NSBDUUMHELRVNF-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB c1ccc(-c2nc(CN3CCN(Cc4ccc5c(c4)CCO5)CC3)cs2)cc1 29189112 FPIXXODLDGVYNM-UHFFFAOYSA-N 391.540 4.063 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccccc1SCc1cscn1)c1ccccc1 30710725 NHBBVLFAOPNVGJ-IBGZPJMESA-N 397.569 4.468 0 40 GIAB O=C(c1cccs1)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 32721523 RKPYRCKKSZEVOG-UHFFFAOYSA-N 391.496 4.090 0 40 GIAB O=C(NCCc1cccc(Cl)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 32795073 WZFMCDMPRKUMFN-UHFFFAOYSA-N 380.879 4.258 0 40 GIAB CCC[C@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1 32795641 RRVCXGGDRNXSJQ-NRFANRHFSA-N 379.504 4.150 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)Nc1nnc(CCc2ccccc2)s1 36752285 XAOJEWXDYPZSOD-UHFFFAOYSA-N 392.406 4.298 0 40 GIAB COc1ccc(OC)c(NC(=O)N(C)Cc2ccccc2Br)c1 40098002 WLCNZJSFVAPQSG-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB O=C(CCc1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2ccsc2)CC1 40110493 OJBQAJYFNGVZQE-NRFANRHFSA-N 396.556 4.283 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccnc(N(C)C)c1 40130116 JIYAUHYHAAUSSL-UHFFFAOYSA-N 381.501 4.060 0 40 GIAB Cc1c(C(=O)Nc2cccc(OCc3ccccn3)c2)oc2c1C(=O)CCC2 40133699 GHPLKKUBZOUULU-UHFFFAOYSA-N 376.412 4.333 0 40 GIAB CC[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 40156978 FGNNIUFJOCRJQP-INIZCTEOSA-N 395.377 4.166 0 40 GIAB O=C(CN1CCCc2cc(C(F)(F)F)ccc21)Nc1ccnn1C1CCCC1 63495346 WFZKQKWMPWOKLE-UHFFFAOYSA-N 392.425 4.408 0 40 GIAB Cc1noc(COC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)n1 64167678 WEOPSDYFIKYZEU-UHFFFAOYSA-N 379.203 4.180 0 40 GIAB O=c1n(Cc2cccc(Cl)c2)c2ccccc2c2nc(-c3ccccc3)nn12 64977832 DUZHFRWBAROLJU-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)C12CCCC2 71282797 QAKLPACQSGSGDA-PBHICJAKSA-N 383.517 4.433 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)NCCCc4ccccc4)ncnc3c2c1 72331969 XDEYGWKPTIPAPD-UHFFFAOYSA-N 390.512 4.261 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN(C(=O)c4nccn4C)C3)c2)c1 72356225 SEWVLFPJPKRCGS-OAQYLSRUSA-N 388.515 4.043 0 40 GIAB CC(C)c1nc([C@H]2CCCN(C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)C2)no1 78737332 JLPIHENQODPDAK-HNNXBMFYSA-N 387.528 4.288 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(C[C@H](C)c2ccccc2)o1 79443103 GTMZOMILQLAWDF-GJZGRUSLSA-N 399.520 4.313 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1CCCCN1C(=O)c1ccccc1 95349074 DIGIZSHBPCOQRO-LJQANCHMSA-N 391.496 4.444 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4ccncc4)CC3)cc21 96099935 MYGAWMKKJTXTOC-UHFFFAOYSA-N 397.482 4.050 0 40 GIAB Cc1cccc(OC2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)n1 96119467 WNAZGCRJXJYGST-UHFFFAOYSA-N 379.485 4.197 0 40 GIAB COc1cccc(C2=C[C@H](c3cccc(Br)c3)n3ncnc3N2)c1 101169027 WJVXQWLTOWUSBM-QGZVFWFLSA-N 383.249 4.105 0 40 GIAB COc1ccc([C@@H]2CC(=O)[C@H]3C(C)=Nc4ccccc4N[C@H]3C2)c(OC)c1OC 107916094 FNGFKBLYDOQYFO-XQAUZQBESA-N 394.471 4.362 0 40 GIAB COc1ccccc1OCC(=O)N1CCS[C@@H](c2ccccc2Cl)CC1 206992450 LKAYMWVDYGZYEU-LJQANCHMSA-N 391.920 4.434 0 40 GIAB C[C@@H](NC(=O)c1cccc(CN2CCOCC2)c1)c1ccc(C(C)(C)C)cc1 216393464 GDDFTFOMZWVNFV-GOSISDBHSA-N 380.532 4.307 0 40 GIAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@@H](C)Oc1cccc2c1CCCC2 222580549 FUNOFHVAQFHLII-RBUKOAKNSA-N 392.543 4.290 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)NCc1cccc(CN2CCCC2)c1 224614495 KFGFYAJOCFXREP-UHFFFAOYSA-N 386.923 4.411 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCCC2)cc1 225207011 DNDQXRBNOQYULS-ZHZULCJRSA-N 398.528 4.224 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225246962 XERHAZZQBAAMTL-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(OC)cc2)c1 225464701 VFGLCUDHYUEQKI-NSHDSACASA-N 378.881 4.183 0 40 GIAB Fc1cccc(F)c1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1 225820892 MAZLOOMYMCRMAT-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccccc2)cc1C(C)C 225859524 VCEFBMUTQMOHIY-UHFFFAOYSA-N 393.574 4.339 0 40 GIAB CC1CCN(c2cc(Cl)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225963916 IKNCMRCPJZGUMX-CQSZACIVSA-N 389.956 4.414 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C[C@@H](c1ccccc1)O2 226761760 WQVQFSGTZRSRDT-WFASDCNBSA-N 389.238 4.026 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306130492 JIBJQZXFXUPCOZ-OAHLLOKOSA-N 378.457 4.071 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1nc(-c2cnc(NC)s2)n2ccccc12 306135849 PCPZKKHQOQSXFH-UHFFFAOYSA-N 391.500 4.162 0 40 GIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Br)cc1Cl 408627616 MMLXGVLVKDBUDY-GQCTYLIASA-N 385.670 4.222 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 408703655 VVYJDFQFNCOUOB-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CCCn1ccc(=Nc2ccc(OC)cc2)c(C(=O)Nc2ccc(OC)cc2)c1 584906157 PDKJZGVBYBYMOU-UHFFFAOYSA-N 391.471 4.400 0 40 GIAB CCC[C@@]1(CO)CCN(C(=O)c2ccc(OC)cc2OC2CCCCC2)C1 585085142 LADKZECWEHQYGU-JOCHJYFZSA-N 375.509 4.031 0 40 GIAB COc1cccc(C(=O)NCc2cccc(-c3nn(C)cc3-c3ccncc3)c2)c1 585166195 XIEDVECVTCUZPL-UHFFFAOYSA-N 398.466 4.088 0 40 GIAB COc1cc(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc(Cl)c1OC 622765782 OXCWUESOTIKFGG-ZDUSSCGKSA-N 389.883 4.230 0 40 GIAB O=C(c1ccnc(C(F)(F)F)c1)N1CCC(c2ccc3cccnc3n2)CC1 848300621 RDSIPMMIQXCGKQ-UHFFFAOYSA-N 386.377 4.063 0 40 GIAB CC(C)c1ncc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cn1 1615152720 BZVODXVMKATLIK-PMACEKPBSA-N 396.510 4.401 0 40 GIAB Clc1cc(Cl)cc(-c2noc(N[C@@H]3CCO[C@H]3c3cccnc3)n2)c1 1615539775 SQOGHJNDIONMDD-CABCVRRESA-N 377.231 4.381 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1 795347 ZGRZZBUDTOYURL-YFKPBYRVSA-N 386.182 4.270 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C(C)(C)C)cc3)N2C1=O 1100544 YBKDVIWUKSEAPW-DOTOQJQBSA-N 386.517 4.196 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)c3ccc(C)cc3)C3CC3)cc2c1 1364854 PASPFDGLECUHSJ-UHFFFAOYSA-N 376.456 4.040 0 40 GIAB COc1ccc(CNC(=O)[C@H](OC(=O)c2cccs2)c2ccc(F)cc2)cc1 1381252 GUMSVIIIWAJOHD-LJQANCHMSA-N 399.443 4.110 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 2463414 DJHNHVYSDRPWIT-SJLPKXTDSA-N 386.517 4.412 0 40 GIAB Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 3264641 SUOHYOSCNGIKHE-UHFFFAOYSA-N 399.299 4.279 0 40 GIAB Cc1sc(NC(=O)c2ccc(N3CCCC3=O)cc2)nc1-c1ccccc1 3427236 DNTZFESHTHMSHM-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(OC)c3)sc2C)cc1 4279325 CXGNZZBDTVMCMX-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)[C@@H]1C 4890293 QCIAKYXRDCIWGZ-IIDMSEBBSA-N 384.549 4.178 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nc2cc(Br)cnc2[nH]1 5249043 SFPKRYDRMXTCSE-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB COc1ccc(OC)c(-c2ccc(SCC(=O)Nc3cccc(C)c3)nn2)c1 5411343 WXYDXKIROGZXIH-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB Cc1cc(C(=O)Cn2cnc3ccccc3c2=O)c(C)n1CCc1cccs1 6086967 XHFANGSCWBPLTG-UHFFFAOYSA-N 391.496 4.002 0 40 GIAB O=C(Nc1c(F)cccc1F)c1ccccc1NS(=O)(=O)c1cccs1 6146946 RLNRHGQAPOPXTE-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1Br 6275145 AMGVNGXLWZFJBC-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1 6603723 UVVDSIFWGUJTLF-YEVHIBAUSA-N 386.561 4.293 0 40 GIAB Cc1cc(I)ccc1NC(=O)Cn1ccc2ccccc21 6963844 AJEGCEIOPPYKGR-UHFFFAOYSA-N 390.224 4.193 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 6968586 HZYLRKIAPVYPNJ-UHFFFAOYSA-N 386.860 4.416 0 40 GIAB Cc1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1C 7400444 BANIIQJHLPWJNV-ZHZULCJRSA-N 385.427 4.187 0 40 GIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1 7674196 GPDFXYPDCCWPMJ-LLVKDONJSA-N 395.513 4.431 0 40 GIAB COc1ccc(-c2nnc([C@H](C)OC(=O)Cc3c[nH]c4ccccc34)o2)cc1 7895270 LQUBNLRIYWNAIO-ZDUSSCGKSA-N 377.400 4.073 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H]1c1cccs1 7990356 JHSOFHHSROPWQA-CQSZACIVSA-N 389.477 4.393 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 8225195 QIYKPKNMYCLDJU-OUKQBFOZSA-N 385.485 4.161 0 40 GIAB COc1ccccc1N(CCOc1ccccc1)S(=O)(=O)c1cccs1 8314394 MYRSUTVGJCCGHB-UHFFFAOYSA-N 389.498 4.031 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(Cl)o3)n2)s1 8919781 VIFVIQUUJWMPCF-UHFFFAOYSA-N 381.866 4.006 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3F)ccc21 8959043 KVFIEQFJPULJGJ-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB COc1cccc(-n2ccnc2S[C@H](C)C(=O)N2CCCc3ccccc32)c1 11203002 UOWHUDUVGVFZHP-MRXNPFEDSA-N 393.512 4.341 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)c1 12178761 ZOQWWRXSQZWQQA-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB Cc1cc(CNC(=O)CCCn2nc(C)cc2C)c2[nH]c3c(c2c1)CCCC3 12203601 CGINTRQYNFGTIA-UHFFFAOYSA-N 378.520 4.265 0 40 GIAB COC(=O)c1cc(OC(C)=O)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2 12336442 OLFOKCRUFHKNNA-UHFFFAOYSA-N 390.391 4.071 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 12616445 FTMLLTBRMSJOKS-IYBDPMFKSA-N 380.488 4.060 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4C(=O)NC4CC4)cc3c2C1 12763564 PYLWYMATUZHQFU-CQSZACIVSA-N 387.483 4.437 0 40 GIAB CCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1OCC 12887395 GWNDIWWCNHBUGR-RIYZIHGNSA-N 396.487 4.228 0 40 GIAB Cc1ccc(NC(=O)c2c(NC(=O)c3cc(C)on3)sc3c2CCC3)cc1 13329168 SVFYGFMLURDQKN-UHFFFAOYSA-N 381.457 4.346 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)N(C(=O)NC(C)C)C(C)C)c(C)c3cc12 13629277 ALPPAISMHNEDAI-UHFFFAOYSA-N 398.459 4.054 0 40 GIAB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(CCC)Nc3nc(C)nn32)cc1 14163415 MBFPLGCSGIVJMY-IBGZPJMESA-N 384.480 4.008 0 40 GIAB CC1CCN(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)CC1 14527107 STAJZWQBKXPOSX-AWEZNQCLSA-N 393.940 4.434 0 40 GIAB COc1cc(CN(C)Cc2nc(-c3ccc(F)cc3)no2)ccc1OC(F)F 15296852 CAAAAGPSDMUKPY-UHFFFAOYSA-N 393.365 4.118 0 40 GIAB CC(=O)CCc1ccc2oc(C(=O)Nc3ccc4c(c3)OCCO4)c(C)c2c1 16019867 AHLVGEHXTWOZAC-UHFFFAOYSA-N 379.412 4.286 0 40 GIAB Cc1ccccc1-c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1C 17711367 HZISEJXPEHYQQA-LJQANCHMSA-N 392.528 4.246 0 40 GIAB C[C@@H](OC(=O)c1cc2sc3ccccc3c2s1)C(=O)NCC(F)(F)F 18655918 VMXSNYJWNVEBKW-MRVPVSSYSA-N 387.404 4.340 0 40 GIAB CNC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3sc(C)c(C)c23)cc1 18899903 UWDFAASINWODMK-UHFFFAOYSA-N 389.484 4.473 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2onc(C)c2C)cc1 19209537 FXMZKAZLZYHYEK-HXUWFJFHSA-N 390.487 4.271 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCC2)cc1OC 19560181 FYQCRGMKAWFBIM-NFBKMPQASA-N 394.515 4.204 0 40 GIAB Cc1ccc(Cl)cc1-n1ccc2nc3ncnn3c(-c3ccccc3)c2c1=O 19960240 WDUDMFRVAVHBIX-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB CC(C)CNC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20468620 FIUVTNSVNCNPRY-KRWDZBQOSA-N 384.867 4.435 0 40 GIAB CSc1ccc([C@H](C)NC(=O)c2cn3c4c(cccc4c2=O)CCC3)cc1 22235590 FMCPMTOYZIZROS-AWEZNQCLSA-N 378.497 4.161 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1 22527316 UJJUKVYJICDEPS-UONOGXRCSA-N 375.490 4.070 0 40 GIAB C[C@@H](c1nnc(SCC(=O)C(C)(C)C)n1-c1ccc(Cl)cc1)N(C)C 22561376 PUXGSMOTSOAVIF-LBPRGKRZSA-N 380.945 4.251 0 40 GIAB COc1ccccc1CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 24974648 TUTXIUBWFWGDOA-UHFFFAOYSA-N 382.363 4.385 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCOCC1 25171380 CHTUDRQLRDZJRO-GOSISDBHSA-N 382.891 4.496 0 40 GIAB O=S(=O)(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1c(F)cccc1F 26548288 ZANMMEJJTABOAW-UHFFFAOYSA-N 376.384 4.298 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N[C@@H](C)c1cccnc1 28006748 BABDTJSBQZQWLM-AWEZNQCLSA-N 386.908 4.199 0 40 GIAB CN(Cc1ccnn1C)C(=O)c1ccc(COc2cccc3ccccc23)o1 28230082 NFVROUMGEGPMTJ-UHFFFAOYSA-N 375.428 4.018 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1 28292679 QQNKHEQNUVRSAX-SFHVURJKSA-N 398.890 4.259 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)[C@H]1CCc2ccccc21 29979418 BSHAIQSANFISDA-KRWDZBQOSA-N 382.464 4.049 0 40 GIAB Cc1cc(C)nc(SCC(=O)NCc2ccc(COc3ccccc3)cc2)n1 32304920 JMRVTJUIQRSJSH-UHFFFAOYSA-N 393.512 4.081 0 40 GIAB CC(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)s1 32776798 BDPRZMGKRYPDEA-UHFFFAOYSA-N 376.817 4.376 0 40 GIAB Cc1ccc(OCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(C)c1 32795898 YGQMPRLRMTWSBU-UHFFFAOYSA-N 377.488 4.355 0 40 GIAB CCN(CC)CCOC(=O)[C@@H](Cc1ccc2ccccc2c1)C[C@H]1CCCO1 33985951 IEBDTIUHMNLDTC-XZOQPEGZSA-N 383.532 4.453 0 40 GIAB in-vitro O=C(NCc1ccccc1)c1ccc2c(c1)C[C@@H](c1ccc(F)cc1)OC2=O 36635965 BSFAEMQXTUXOAH-NRFANRHFSA-N 375.399 4.210 0 40 GIAB O=C1C[C@H](C(=O)Oc2ccc(Br)cc2Cl)c2ccccc2N1 36644533 HTULBTVFMQQDQT-NSHDSACASA-N 380.625 4.134 0 40 GIAB O=C(Nc1ccccc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1 38548168 CRRXWHAJDJRJLK-UHFFFAOYSA-N 390.871 4.443 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C(C)(C)c2ccc(Br)cc2)cc1 40127993 GGYOJMFBEDOMNC-UHFFFAOYSA-N 375.266 4.324 0 40 GIAB O=C(Nc1cccc(OCCn2cncn2)c1)c1cc(C2CC2)nc2ccccc12 40139147 BZABMOKIXGMADI-UHFFFAOYSA-N 399.454 4.035 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3F)C2)c1 44865846 KZXNOPSPCOHPLB-MSOLQXFVSA-N 382.479 4.172 0 40 GIAB CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@@H](C)c1cccc(OC)c1 48374035 SUHHUUHYTHQZMB-ZDUSSCGKSA-N 383.517 4.065 0 40 GIAB Cc1cc(C(=O)N[C@H](c2cccs2)C2CCCC2)ccc1N1CCNC1=O 53510941 WVEWHPCUIOXYAU-IBGZPJMESA-N 383.517 4.247 0 40 GIAB C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1nc(-c2cccs2)no1 55736282 QWAGYLCJLADNDV-ZDUSSCGKSA-N 392.484 4.358 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)Cc1cc(=O)oc2cc(C)c(C)cc12 57488437 OCDVLOJZYOLOKV-UHFFFAOYSA-N 393.443 4.465 0 40 GIAB COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NC2CCCCC2)cc1 57646804 STHRJAQQBAADAA-CJLVFECKSA-N 392.499 4.223 0 40 GIAB CCCn1nc(C(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)ccc1=O 58700982 URXWDBYXTRVRNP-CYBMUJFWSA-N 393.409 4.038 0 40 GIAB O=C(/N=c1\[nH]c2ccccc2n1-c1ccccc1)c1nc(Cl)ccc1Cl 59310195 QEQBIWFYALRQKI-UHFFFAOYSA-N 383.238 4.402 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 65781900 QXPUXHZQRQUUSF-FNORWQNLSA-N 389.238 4.448 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2C(=O)CCc2ccccc2)n1 72354694 OMDLZMKEVUGLCJ-HXUWFJFHSA-N 390.462 4.161 0 40 GIAB O=C1CCCN1c1cccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3o2)c1 84600281 FILJXRQRXOLMEW-IBGZPJMESA-N 389.455 4.322 0 40 GIAB C[C@H](NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1)c1cccc2ccccc12 84656350 HIJYWKBHRHTSBX-KKSFZXQISA-N 390.508 4.232 0 40 GIAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)C[C@@H]1OCCc2ccsc21 95349303 YDHRSWYRPSCPJM-FQEVSTJZSA-N 396.512 4.498 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCC[C@H](Cc2nccn2C)C1 95427831 GKZLCMSFGZNVCS-LJQANCHMSA-N 397.954 4.081 0 40 GIAB O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1ccc(OC(F)F)cc1 95444876 XFSGDGDOFBMKME-UHFFFAOYSA-N 383.341 4.002 0 40 GIAB Cc1cccc(OC2CCN(C(=O)c3sc(C)cc3OC(F)F)CC2)n1 95464892 GLHDBUOWSZXOTO-UHFFFAOYSA-N 382.432 4.045 0 40 GIAB CC(C)COc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc1 95480422 SJDTUCDULZQBIU-QGZVFWFLSA-N 375.494 4.216 0 40 GIAB C[C@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(Sc2ccc(Cl)cc2)o1 96012408 XPAAYKNJEAYROX-DZGCQCFKSA-N 376.909 4.393 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96237524 YXZTUAKWIUSOQV-INIZCTEOSA-N 385.489 4.313 0 40 GIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 102168512 MWEGDBYLGOTCBD-CXTCDGGRSA-N 377.278 4.146 0 40 GIAB COc1ccc(-c2cnn3c(O)c(Cc4ccccc4)c(C)nc23)cc1OC 102665285 VKHXYBMMNIKHAU-UHFFFAOYSA-N 375.428 4.018 0 40 GIAB O=C(Nc1cnc(C2CC2)nc1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 103238659 RIDFPNYVCOTAGF-MRXNPFEDSA-N 393.274 4.266 0 40 GIAB O=C(NC[C@H]1CCOc2ccccc21)N1CCC(c2nc3ccccc3o2)CC1 108932089 DRNIWRODSJHUSN-QGZVFWFLSA-N 391.471 4.283 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222895549 OSSYTQCQYRIMPZ-GOSISDBHSA-N 398.522 4.317 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224155815 NMZHSWLTMTUVEF-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225606935 KGBOAEKYMOGINX-DNVFCKCGSA-N 390.568 4.433 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCOC2CCCCC2)c1 225617806 YGLKGSNUVINTCS-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2 225762695 YNKUZOJTCCSFRD-UHFFFAOYSA-N 384.526 4.167 0 40 GIAB COc1ccc(NC(=S)N[C@H](C)COc2ccccc2OC)cc1Cl 225786233 FXXNCWBAIDFLAX-GFCCVEGCSA-N 380.897 4.111 0 40 GIAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccccc3)n2)C1 225929714 UGTSGQKMVUZKLA-KBPBESRZSA-N 389.956 4.099 0 40 GIAB Cc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C 252017254 WGAVOFQGAKMMFD-SFHVURJKSA-N 377.550 4.193 0 40 GIAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(F)c2)C1 257204513 AUYRVOHGDHKYOI-ZVDOUQERSA-N 391.870 4.329 0 40 GIAB CN(C)C(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CC2)CC1 257271896 NAFWKCRSKKXAJM-UHFFFAOYSA-N 390.527 4.003 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC(N2CCc3ccccc3C2)CC1 408606496 IDVYAFIRTKSLLG-UHFFFAOYSA-N 399.332 4.112 0 40 GIAB Cc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1 408624208 GEMWRCWWRJFMIP-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c1 408648023 CBSFLLXNMZGXNS-MOXQZVSFSA-N 391.467 4.022 0 40 GIAB CC[C@H](C)n1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c2ccccc21 409104257 GXUNLNPUWHRMRM-AHTQIVJMSA-N 386.473 4.210 0 40 GIAB O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409134713 PJMKYLVPMITCLX-MLPAPPSSSA-N 398.223 4.374 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 524731301 RZGJENDNOSHPQS-SQXWHWBNSA-N 384.951 4.304 0 40 GIAB biogenic CC(C)N1CCC2(CC1)C[C@H](NC(=O)Cc1ccccc1)c1ccccc1O2 585105939 LKLFLJYHCTWBOU-NRFANRHFSA-N 378.516 4.112 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N2C[C@H](C)[C@](C)(CO)C2)c1C 666456278 FLQMVUKPRVNMST-HJPURHCSSA-N 398.503 4.065 0 40 GIAB O=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCn1cccc1 1634563745 RSRRETIOUVREKW-ONEGZZNKSA-N 376.300 4.355 0 40 GIAB CC(C)N1CCC(N2C(=O)NCCOc3ccccc3[C@H]2c2ccccc2)CC1 2037978371 SKAFLQKVMCNKEC-HSZRJFAPSA-N 393.531 4.053 0 40 GIAB Cc1cc(C)cc(OCCN(C)C(=O)c2sc3nc(C)nc(C)c3c2C)c1 36718468 VGPWEEVYSFAJJE-UHFFFAOYSA-N 383.517 4.384 0 40 GIAB CCOc1ncccc1C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12 11480210 ZWJDDWANHOSUIT-UHFFFAOYSA-N 381.428 4.376 0 40 GIAB O=C(NC1CC1)[C@H](Oc1ccc(Br)cc1F)c1ccc(F)cc1 11678138 OKBUNPSESXOTQP-MRXNPFEDSA-N 382.204 4.126 0 40 GIAB O=C(CC[C@@H]1CCCO1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 46196842 GGLRVHWVSXESRW-HNNXBMFYSA-N 388.899 4.223 0 40 GIAB Fc1ccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)cc1 1349290 SMXXORAASHFFPD-UHFFFAOYSA-N 398.532 4.468 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(Cl)cccc1Cl 3297310 UOUXKGKFVHOSNP-UHFFFAOYSA-N 398.242 4.155 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N[C@H](C)CCc1ccccc1 3424731 PHWRHXYAKXZJPI-QGZVFWFLSA-N 394.544 4.114 0 40 GIAB CCCCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2ccccc21 20717292 QKCZASXFJAAWIQ-QHCPKHFHSA-N 386.455 4.297 0 40 GIAB COCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 4537975 QKQXPSNMZNSRTM-JCMXLGDNSA-N 376.500 4.359 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC1CCCCCC1 4596953 NDLCIVASQPZPLQ-UHFFFAOYSA-N 388.512 4.350 0 40 GIAB CCc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1 2655281 HWWMCWMFKDXLBR-UHFFFAOYSA-N 375.457 4.206 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCCC3=CCCCC3)o2)cc1 2622932 WLAXNTYUHGMNSM-CQSZACIVSA-N 387.505 4.233 0 40 GIAB CC(C)(C)SCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 32796119 YQHSUPPVSCMRAW-UHFFFAOYSA-N 386.473 4.138 0 40 GIAB Cc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1 2625563 AFZCDNCYOPGSGX-UHFFFAOYSA-N 399.476 4.029 0 40 GIAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 21492195 HUBKFGQABRYBAL-HNNXBMFYSA-N 396.516 4.066 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 32857569 NKFIKDBBEIMKDP-UHFFFAOYSA-N 389.499 4.366 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-c3ccccc3)cc2F)c1 46582932 PQLAWKQVQDAAFW-UHFFFAOYSA-N 399.443 4.244 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 102595567 RZIDGYRDGSVCJQ-BTYIYWSLSA-N 390.418 4.491 0 40 GIAB COc1ccccc1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9722886 WURDPLRYIOHAMD-UHFFFAOYSA-N 394.427 4.156 0 40 GIAB Cc1c(-c2nnc3sc(-c4cccc(F)c4)nn23)cnn1-c1ccccc1 632850 HTMUWSLKTSPRKI-UHFFFAOYSA-N 376.420 4.153 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 650764 NFUHGYUPBAUMJE-NSHDSACASA-N 395.450 4.268 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccccc1OC(F)F 22280422 LSTUYZVJQVMXDJ-ZRDIBKRKSA-N 391.414 4.367 0 40 GIAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(O)c(O)c1 110701200 OLSAMHSSJYDTPM-MKMNVTDBSA-N 381.240 4.296 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccccc2)CC1 22773296 DTKHTJQCLLDDIE-UXHICEINSA-N 379.548 4.345 0 40 GIAB CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc2)cc1 845569 PEYHUFRECKGKPN-GOSISDBHSA-N 385.851 4.005 0 40 GIAB CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(C)c(Cl)c2)C1=O 941276 RJBGFOGIKISPKA-UHFFFAOYSA-N 391.254 4.483 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccc1F 107567817 FLQXTZDMDNJTPQ-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB O=C(Oc1cc(Cl)ccc1Cl)c1cccc(NC(=O)[C@@H]2CCCO2)c1 22961954 UIBNFQRPGNXTAK-HNNXBMFYSA-N 380.227 4.330 0 40 GIAB O[C@@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccccc1F 12407069 MJFXSHSPXLNQSR-RXVVDRJESA-N 376.541 4.140 0 40 GIAB O=C1C(=O)N(CN2CCc3sccc3[C@H]2c2cccs2)c2ccc(F)cc21 23955745 RHAXVYZFMUVGJR-SFHVURJKSA-N 398.484 4.083 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 28469594 LQBHGBPWCSPLRD-UHFFFAOYSA-N 394.471 4.008 0 40 GIAB CC(=O)Nc1ccc(Sc2ccccc2C(=O)NCCc2ccccc2)cn1 1393880 YJCFAIMPVQRZLP-UHFFFAOYSA-N 391.496 4.164 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nccn3-c3ccccc3)ccc21 26128355 HQSJZKZOTPBTCN-OAHLLOKOSA-N 391.496 4.145 0 40 GIAB COCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2C1 57172785 VJTXWDQVVKYPAU-UHFFFAOYSA-N 385.847 4.220 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc(=O)[nH]c4ccccc34)sc2C)cc1 12565014 MAUBXVUCGWCCFV-UHFFFAOYSA-N 391.452 4.221 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2CC)nc2ccsc2c1=O 57425163 GKNOGVJITVDYEK-UHFFFAOYSA-N 387.530 4.161 0 40 GIAB CCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1OC 2062815 HYXDJPGQNZLGBL-UHFFFAOYSA-N 394.471 4.252 0 40 GIAB C[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)C1 22573671 BHYCSRDBMZICEF-OAHLLOKOSA-N 384.476 4.443 0 40 GIAB COc1ccc(-c2cc(C(=O)N(C)C3CCCCC3)c3c(C)nn(C)c3n2)cc1 36616194 AHHJTWBGUVCVKA-UHFFFAOYSA-N 392.503 4.357 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1cc(Cl)ccc1Cl 12754071 FTIIWEKGJHTLAT-UHFFFAOYSA-N 381.284 4.461 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1 12895165 QULSEQSRHXAYKO-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB Cc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C)n1Cc1cccs1 12852694 FSCKGKLMBQHCAK-UHFFFAOYSA-N 393.512 4.359 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2cc(C)ccc2C)S(C)(=O)=O)c1 113967243 HTRJZDIIUZKTMV-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1 4084662 MIAQHCIVHCUFLF-HSZRJFAPSA-N 388.854 4.153 0 40 GIAB Cc1c(CC(=O)Nc2ccc3[nH]ccc3c2)c(=O)oc2cc(O)c(Cl)cc12 13624853 GZKXQBIOYTVDCT-UHFFFAOYSA-N 382.803 4.123 0 40 GIAB O=C1Cc2cc(-c3csc(-c4cccc(NC(=O)C5CC5)c4)n3)ccc2N1 8042080 FOQGZCXZQKBKNV-UHFFFAOYSA-N 375.453 4.320 0 40 GIAB O=c1c2ccccc2c(-c2nc(-c3ccc(F)cc3)no2)nn1-c1ccccc1 64949535 YLBHQRNPUUIYEH-UHFFFAOYSA-N 384.370 4.242 0 40 GIAB Cc1c(NC(=O)c2ccccc2SC(C)C)c(=O)n(-c2ccccc2)n1C 13847261 KETCTCOPCPZSEY-UHFFFAOYSA-N 381.501 4.237 0 40 GIAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1ccc(F)cc1 4495100 ANSQPFVORZCPCN-UHFFFAOYSA-N 383.400 4.242 0 40 GIAB C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 4556223 ZKDXYHBWZBYTLB-UPCLLVRISA-N 389.426 4.079 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(NC2CCCCC2)s1)c1ccccc1 14239676 LGDSFRVXLYBRCO-OAHLLOKOSA-N 376.551 4.204 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccc(Cl)cc2Cl)cc1OC 5451838 IKKFNQQRYHYNAJ-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 6549489 ZTLVMWZEMYRCHB-UHFFFAOYSA-N 388.386 4.171 0 40 GIAB Cc1cc(C)cc(SCC(=O)Nc2nnc(COc3ccccc3)s2)c1 4691103 PJLRPJNCBUOTMI-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB CCOc1ccccc1N1CCN(c2ncnc3c2[nH]c2cccc(C)c23)CC1 5516372 JEYUFORUHRDJAJ-UHFFFAOYSA-N 387.487 4.145 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cccc2ccccc12 6636976 AIRCKNQDAQMBNX-UHFFFAOYSA-N 381.863 4.002 0 40 GIAB Cc1cc2oc(C)c(C(=O)OC(C)C)c2cc1NS(=O)(=O)c1ccccc1 4735808 XMRWLZMFLVFGTD-UHFFFAOYSA-N 387.457 4.416 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N4CCC[C@H]5CCCC[C@@H]54)sc3nc12 6816488 FXNHPXZAWUZYRX-ZBFHGGJFSA-N 381.501 4.012 0 40 GIAB C[C@H](OCCCNC(=O)N1CCO[C@@H](c2ccccc2F)C1)c1ccccc1 67041779 BSIYEXASUITJHS-LAUBAEHRSA-N 386.467 4.077 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1 408627155 KUYLVUPSCXJVDG-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2F)cc1S(=O)(=O)Nc1ccccc1 409411952 OFARZUIUODEBFA-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Fc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccccn5)C4)nn3c2)c1 306123770 AWGPQXFGLHRZKN-IBGZPJMESA-N 387.462 4.310 0 40 GIAB CCC(=O)N1CCCC[C@H]1C(=O)N1CCC(c2c[nH]c3c(CC)cccc23)CC1 97694995 GMTHMCCEIZVRQT-NRFANRHFSA-N 395.547 4.227 0 40 GIAB CO[C@H](c1ccc(F)cc1)[C@@H](C)NC(=O)c1cccc(-c2noc(C3CC3)n2)c1 95457861 DFZYXJRLFADVSA-YJYMSZOUSA-N 395.434 4.259 0 40 GIAB Cc1ccccc1-n1nc(C)c2cc(C(=O)NC3C[C@@H](C)O[C@H](C)C3)sc21 95982070 XDHRNDKIHTXSDU-ZIAGYGMSSA-N 383.517 4.390 0 40 GIAB CSc1nc(C2CC2)nc(C)c1C(=O)Nc1nc(-c2ccc(O)cc2)cs1 95967014 VUBPWFWFPNKKGW-UHFFFAOYSA-N 398.513 4.466 0 40 GIAB Cc1cc(C)nc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c1 95972421 DFXKRHWIGLGNJX-UHFFFAOYSA-N 393.418 4.107 0 40 GIAB Cc1c(-c2ccccc2)nc(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)[nH]c1=O 95941635 RBWSMJWWBWYJGQ-JKSUJKDBSA-N 393.512 4.103 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)s1 409229795 VDDPRHFDBUXSHD-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB C[C@@H](NC(=O)CSCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 69429146 FPHAOKTTXXCMGG-CYBMUJFWSA-N 377.893 4.222 0 40 GIAB CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1Cl)c1ccc(OC)c(OC)c1 219061270 USXCLVQBVIMFEJ-XJKSGUPXSA-N 377.868 4.392 0 40 GIAB CCN(CC)c1nc(-c2ccccn2)nc2c1CCN(Cc1ccc(C)cc1)C2 72337490 BVQLOXPDJDMJLS-UHFFFAOYSA-N 387.531 4.252 0 40 GIAB Cc1cc(-c2cncnc2)cc(C2CCN(C(=O)CCc3ccccc3)CC2)n1 72380118 SIWGHAJYNXBUIU-UHFFFAOYSA-N 386.499 4.186 0 40 GIAB O=C(NCC1CCC(c2nc3ccccc3[nH]2)CC1)c1cc(-c2ccco2)n[nH]1 38671619 KJFVRKNUOWFFLE-UHFFFAOYSA-N 389.459 4.250 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 72357925 UUSILRZEHNNMJV-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 136690835 DVLLDIZOMGJSFG-FPDPHYFHSA-N 388.467 4.203 0 40 GIAB COc1cc(C)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C(C)C 225668425 BQUCUENOLFRPSA-UHFFFAOYSA-N 381.520 4.131 0 40 GIAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1 224926372 MBGTZCKMNAUDLH-UHFFFAOYSA-N 377.532 4.446 0 40 GIAB COc1ccc(SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1OC 44945580 PHURBBAQZCINQP-UHFFFAOYSA-N 385.529 4.277 0 40 GIAB COc1ccc(CCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C 224537016 YNLXVOQTUQKVEZ-UHFFFAOYSA-N 380.532 4.239 0 40 GIAB O=C(NCC1=N[C@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccco1 225375990 JEHWCFLCLZQONQ-HSZRJFAPSA-N 381.435 4.392 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 222954046 OTCYLWJZSQVUAC-FQEVSTJZSA-N 380.488 4.336 0 40 GIAB COc1ccc(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)cc1OC 47476484 UGCCGNIDPOCMFK-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1cnc(-c2ccc(F)cc2)nc1 222614215 KHTDDHLIYMGASS-UHFFFAOYSA-N 390.187 4.437 0 40 GIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 225465275 LNTIOXGGAYPOJN-OAHLLOKOSA-N 389.908 4.058 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223654943 JRXBECNAZKJEFJ-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)c(I)c1 225027073 MSINUOSBGPMENY-LBPRGKRZSA-N 377.225 4.191 0 40 GIAB CCCOc1ccccc1CCCNC(=O)c1ccc(Cn2ccnc2C)cc1 44851649 UIAGOKXZPWFODT-UHFFFAOYSA-N 391.515 4.391 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)C1(c3ccccc3)CCOCC1)CC(C)(C)O2 225428983 XTTIAJMIXUMPKJ-HXUWFJFHSA-N 395.499 4.162 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 225556182 OOCCYUDVECCUFI-DENIHFKCSA-N 396.531 4.096 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 40180427 OCYVUFMHPPHHAS-FQEVSTJZSA-N 377.444 4.287 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)NCc1cccc(CN2CCCCC2)c1 224682473 WEGSDKJHCOWHRH-QFIPXVFZSA-N 380.532 4.455 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225083338 GUHUGXXPRZAVRT-LEWJYISDSA-N 394.559 4.486 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 222881266 PUHRPXIBBVKUDM-OAQYLSRUSA-N 380.488 4.281 0 40 GIAB CCOc1ccc(C(=O)NCCCc2ccc(OC)c(OC)c2)cc1Cl 224355299 DTAIVWHMKIOZOT-UHFFFAOYSA-N 377.868 4.119 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 224067145 RSBHJASHTCCMBC-QHCPKHFHSA-N 394.559 4.304 0 40 GIAB CCOC(=O)[C@]1(C)CCC[C@H]1NC(=O)[C@@H](CC)c1ccc(Br)cc1 1588157152 COSZBZWRXVLIPU-FRQCXROJSA-N 396.325 4.181 0 40 GIAB CC[C@H](CO)NC(=O)c1cc(-c2csc(-c3ccccc3)n2)n2ccccc12 96266770 SCZQVQFXISQDBV-MRXNPFEDSA-N 391.496 4.231 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257205742 BAKKCPBUAXTLPQ-SFHVURJKSA-N 382.439 4.159 0 40 GIAB O=C(NCc1cccs1)C1(Cc2ccc(-c3ccncc3)cc2)CCOCC1 257265225 LXUSVKSZCIHSJJ-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB Cc1noc(C)c1-c1cccc(C[C@H]2CCN(C(=O)c3cccc(F)c3)C2)n1 257334423 YFUKILZYFOWAPB-MRXNPFEDSA-N 379.435 4.197 0 40 GIAB CO[C@@H](CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)[C@H]1CCOC1 617147967 LJSVIJJEGYKHRL-KXBFYZLASA-N 393.405 4.154 0 40 GIAB COc1cccc(NC(=O)[C@H](C)N2CC=C(c3c[nH]c4ccccc34)CC2)c1 89573886 JWQWJMCHZPPAIS-INIZCTEOSA-N 375.472 4.293 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)c1 5294563 NVRDFJKIMFJJKN-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CC(C)c1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1 5318426 NUDVZRBBHWQLEZ-UHFFFAOYSA-N 381.501 4.099 0 40 GIAB CCc1ccc([C@@H]2N=C(Nc3cccc(C)c3C)Nc3nc(C)cc(=O)n32)cc1 5369456 NMYHQXPLJDYFKJ-OAQYLSRUSA-N 387.487 4.171 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)Cc1coc2cc(OC)ccc12 15608881 YOPIBLQGSZXMAQ-AWEZNQCLSA-N 380.444 4.151 0 40 GIAB Cc1c(NC(=O)c2ccccc2)cc(Br)c(O)c1Br 16807750 JSRCPBNEPREICO-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB CC(C)n1ncc2c(C3CCN(C(=O)C4CC4)CC3)cc(C(F)(F)F)nc21 12224556 MZGJVPPCYGLVCE-UHFFFAOYSA-N 380.414 4.147 0 40 GIAB Cc1ccc([C@@H](C)C(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)cc1 19135611 JUUNGJOBKAJHTH-FMGIXGHUSA-N 392.543 4.421 0 40 GIAB CCOc1ccc(-c2c(C)sc3ncnc(N4CCC[C@@H]4C(=O)O)c23)cc1 20318139 KYHJSOJHBNOPFA-OAHLLOKOSA-N 383.473 4.119 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2C)c(OC)c1 11549042 KWMDEEZOZIURNG-SFHVURJKSA-N 389.879 4.408 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 24990584 OUWRMRBQJJXLKM-UHFFFAOYSA-N 391.452 4.445 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc(-n2ccnc2)cc1C(F)(F)F 40134815 UAIMPRBKSXISOX-UHFFFAOYSA-N 375.350 4.217 0 40 GIAB CSc1nc2n(n1)[C@H](c1ccccc1F)C(C(=O)Nc1ccccc1)=C(C)N2 4933006 XJHJYNBIWWHFKT-QGZVFWFLSA-N 395.463 4.067 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21 9136664 SHORCODITPCZEJ-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB O=C(O)c1cccc(Cn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 12409238 JDNXUCKIRQTLJI-UHFFFAOYSA-N 380.256 4.287 0 40 GIAB COc1ccc2nc(-n3nc(C)cc3NC(=O)Cc3cccs3)sc2c1 16851117 APWRBXJVDPKLOE-UHFFFAOYSA-N 384.486 4.042 0 40 GIAB O=C(CCc1ccccc1F)NC[C@@H](O)c1ccc(-c2ccsc2)s1 618255306 ARHKYRJGUCUOCT-MRXNPFEDSA-N 375.490 4.398 0 40 GIAB CCc1ccc(OCc2nnc(SCCC(=O)O)n2Cc2ccccc2)cc1 916422 FHKPOLUKYJFDAG-UHFFFAOYSA-N 397.500 4.035 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 945132 ZHIGYJKMVZUSQN-NRFANRHFSA-N 384.453 4.385 0 40 GIAB Cc1ccc(C[C@@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C)cc1 1080747 ZZGPXIHGYQSFIV-DYVFJYSZSA-N 377.362 4.262 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc2c(C)cc3ccccc3n12 1223208 DIISWDYFLLOZFQ-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB CSc1ccc(NC(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1 1380775 QCUMDPQJKHSVHP-UHFFFAOYSA-N 385.468 4.161 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)n2ncnc2N1 1418584 AVRSFXHXGIINBM-QGZVFWFLSA-N 399.376 4.225 0 40 GIAB COc1ccc([C@@H](O)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2381991 LEHCXAMCOZOLNM-FNZWTVRRSA-N 377.421 4.028 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(F)c(Cl)c4)sc3nc12 2466920 LULZHPOCRSVNHH-UHFFFAOYSA-N 387.823 4.262 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCCc3ccccc32)C1 3333951 GAMIRFFUGOZVFB-GOSISDBHSA-N 382.891 4.172 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1OC 3342382 PCKVUNMEONNVBS-UHFFFAOYSA-N 384.476 4.218 0 40 GIAB O=c1c2c3c(sc2nc(SCc2ccon2)n1-c1ccccc1)CCC3 3455692 DURQTOHUIOLWBZ-UHFFFAOYSA-N 381.482 4.216 0 40 GIAB Cc1cccc(C(=O)NCc2nnc(S)n2-c2ccc(Cl)c(Cl)c2)c1 4059220 GOCFKPCJBJSSBM-UHFFFAOYSA-N 393.299 4.101 0 40 GIAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc1 4077838 ZALYTGOBKYBMGR-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)cc1 4723438 ACTZEFJBQVMPDU-LJQANCHMSA-N 391.500 4.236 0 40 GIAB Cc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)CCc4ccccc4)nc3C2)cc1 4777111 RYFLPYPIKLYSGK-IBGZPJMESA-N 385.467 4.269 0 40 GIAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1cc(F)ccc1F)CCCN4CCC3 4921980 PGJZLVUPGIHQLK-UHFFFAOYSA-N 395.409 4.142 0 40 GIAB Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc3ccccc3cc12 4929833 NCKUKITZCPCDMK-UHFFFAOYSA-N 377.425 4.055 0 40 GIAB CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccc(Br)o3)cc21 5136368 OQAPTOGXPXHUNJ-UHFFFAOYSA-N 391.265 4.230 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1ccccc1 5207175 XIYOQOIUMYEENV-UHFFFAOYSA-N 396.494 4.347 0 40 GIAB CCCCn1c(=O)c(CCC(=O)OC/C=C/c2ccccc2)nc2ccccc21 5335219 ZAYZIUNNOCNOLB-FMIVXFBMSA-N 390.483 4.386 0 40 GIAB O=C(CSc1nc(-c2ccccc2O)n[nH]1)Nc1cccc2ccccc12 5648801 SHWSPZRUSOPVAQ-UHFFFAOYSA-N 376.441 4.061 0 40 GIAB CCC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)cc1 5867137 DPJWSRSXJSTAAT-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB Cc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1 5894907 AQFIEWOSDXUPAH-UHFFFAOYSA-N 395.484 4.463 0 40 GIAB CCOC(CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl)OCC 5953307 XRDYJNLVQKASEY-UHFFFAOYSA-N 391.895 4.438 0 40 GIAB CCCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(=O)[nH]n2[C@H](C)CC 6075904 DMEDOSBUNUBGRY-PXAZEXFGSA-N 375.494 4.360 0 40 GIAB Cc1cc(C(=O)CSc2ccccn2)c(C)n1C[C@@H]1COc2ccccc2O1 6650744 JAZKGHULXJUHGR-QGZVFWFLSA-N 394.496 4.315 0 40 GIAB Cc1ccc(-c2nc(S[C@@H](C)C(=O)NC(N)=O)[nH]c2-c2ccc(C)cc2)cc1 6653010 GDFSDRPSBSNVLI-AWEZNQCLSA-N 394.500 4.036 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NCCCn2cnc3ccccc32)s1 7256676 UJHZEPACAOBURO-UHFFFAOYSA-N 376.485 4.288 0 40 GIAB O=C(Nc1cccc(Cl)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 7400780 YXNXCRICERHLRS-AQTBWJFISA-N 391.818 4.223 0 40 GIAB Cc1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1C1CC1 7618012 MNLIFFJDBXRHNJ-UHFFFAOYSA-N 392.484 4.149 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 8133067 CLZRPHRFUCCMAO-HXUWFJFHSA-N 377.513 4.217 0 40 GIAB CCOc1cc(CNC[C@@H](C)O)ccc1OCc1ccc(Cl)cc1Cl 8254583 YJOKXSRZVRLBDA-CYBMUJFWSA-N 384.303 4.442 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3F)cc21 8959647 VSBXJHZKLDRDSH-UHFFFAOYSA-N 388.414 4.379 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCc1cccs1)c1ccccc1 9071747 WYVOODOCDRSQBY-HNNXBMFYSA-N 397.525 4.193 0 40 GIAB CC(C)[C@@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 10492883 HCHKZGFLGLEDLS-OAQYLSRUSA-N 379.504 4.444 0 40 GIAB Cc1cc(C)n(-c2ccc(SCc3nc(-c4ccccc4Cl)no3)nn2)n1 11141196 UFMDVGROLBWWBX-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB COc1cccc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)c1 11856693 LDQUBZADUGKPHM-UHFFFAOYSA-N 385.803 4.133 0 40 GIAB CN(Cc1ccccc1Br)Cn1c(=O)oc2cc(Cl)ccc21 12853372 PGHPJUBTOKLLFC-UHFFFAOYSA-N 381.657 4.100 0 40 GIAB CC(=O)c1cccc(OCC(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1 12858409 SNDPMWCMGVKQKA-KRWDZBQOSA-N 375.877 4.275 0 40 GIAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1c(F)cccc1F 12896863 WIRCTDHTCKRQFM-UHFFFAOYSA-N 388.414 4.077 0 40 GIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccccc4)cc3)nn2)n1 13009803 RVVSVZIOKBZIIE-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(I)cc2)cc1 13989014 NQGUQFOZLFTCHX-GFCCVEGCSA-N 381.213 4.006 0 40 GIAB COc1cccc(C2(NC(=O)c3cccc(N4CCCC4=O)c3)CCCC2)c1 13996064 YICRIRADRKSETA-UHFFFAOYSA-N 378.472 4.021 0 40 GIAB C[C@@H](NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)CCCC2 14123970 SSQALQSYHYGDEF-MRXNPFEDSA-N 380.488 4.016 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cncc(Br)c1 14377224 VRTMVJISOOWASC-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2ccco2)cc1 16301763 FVNCMDOGSBYJCS-UHFFFAOYSA-N 388.345 4.481 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)Nc2ccc(CN3CCCCCC3)cc2)c(C)c1C 19556974 MFEMWIKZOABZQS-QGZVFWFLSA-N 382.552 4.459 0 40 GIAB O=C(CCc1ccccc1)N1CC[C@H](c2cc(COc3ccc(F)cc3)[nH]n2)C1 19704566 QMXRZGYERLMNGS-SFHVURJKSA-N 393.462 4.077 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)c1 20152180 YVQSLAQEUMAKSI-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 20196926 BEELHOHKRZKTGA-UHFFFAOYSA-N 397.500 4.407 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 20411841 AOCVKMHSQATCBL-UHFFFAOYSA-N 398.484 4.496 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1 20611441 WDNCPZMGPMBMSD-UHFFFAOYSA-N 386.499 4.373 0 40 GIAB biogenic CCc1ccccc1NC(=O)c1cnc2scc(-c3ccccc3)n2c1=O 20767740 WQDLSLQUIXKNND-UHFFFAOYSA-N 375.453 4.238 0 40 GIAB C[C@@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22460312 YLTYJVFHPDGBNI-NQIIRXRSSA-N 399.604 4.158 0 40 GIAB O=S(=O)(NC1CCC(C(F)(F)F)CC1)c1c(Cl)cccc1Cl 22760173 MHTQIYXGNRSKFD-UHFFFAOYSA-N 376.227 4.393 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCC2=O)cc1 25982840 HEVQSMFSDGUASS-UHFFFAOYSA-N 376.378 4.152 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCC([C@H](O)c3ccccc3)CC2)n1 26120247 FZEZBHWGXCEXCZ-JOCHJYFZSA-N 393.487 4.081 0 40 GIAB Cc1sc(CC(=O)NCc2ccco2)nc1-c1ccc(NC(=O)C(C)C)cc1 26162789 JLOYAXWGHJBQME-UHFFFAOYSA-N 397.500 4.165 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@@H](c2cccs2)N2CCCCCC2)c1 27746794 OXSVDMPOFDIVGU-FQEVSTJZSA-N 386.561 4.477 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cccc(CN2CCCCC2)c1 31619589 YRSGNFTXHOWSIZ-UHFFFAOYSA-N 375.472 4.284 0 40 GIAB Cc1ccsc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F 32796341 BEFJKVFNNWRGCG-UHFFFAOYSA-N 398.415 4.429 0 40 GIAB COCCNC(=O)c1cc(-c2cccs2)n(-c2cc(Cl)cc(Cl)c2)n1 32900951 VJVGXHWALLPKIP-UHFFFAOYSA-N 396.299 4.284 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2CC(NC(=O)c2ccccc2Cl)C3)cc1 35291752 KDHDZXKMUXQSHP-AYHJJNSGSA-N 384.907 4.274 0 40 GIAB C[C@H](NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(Cl)cc1Cl 36839067 ZUMQMCZZVDGUQJ-NSHDSACASA-N 391.254 4.138 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)N(C)Cc2ccc(OC(F)(F)F)cc2)c1 40063135 DEGQRWULTRPXTH-ZDUSSCGKSA-N 394.393 4.247 0 40 GIAB Cc1ccc([C@](O)(CCNCc2ccc(OC(F)(F)F)cc2)C(F)(F)F)o1 40088628 GJEHUXBGOCWKGD-OAHLLOKOSA-N 397.315 4.416 0 40 GIAB COCC(=O)Nc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 44663496 IHJBGDOAKZIQRZ-UHFFFAOYSA-N 383.395 4.099 0 40 GIAB CCc1ccc2oc(-c3cc(N4C[C@H](C(=O)OC)CC4=O)ccc3Cl)nc2c1 45887609 ZGCJHITZPISQBP-CYBMUJFWSA-N 398.846 4.237 0 40 GIAB CCc1cc(-c2n[nH]c(C)c2-c2cc3c(cc2C)OCCO3)c(O)cc1OC 57291922 FALSSPWPZPMVEI-UHFFFAOYSA-N 380.444 4.408 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](O)c1ccc(Br)cc1 58161064 WMUBFXYXLWGOHQ-MEBBXXQBSA-N 383.673 4.346 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cnn(-c2ccccc2F)c1 58657146 NDHNBBODNNIKTK-UHFFFAOYSA-N 390.374 4.109 0 40 GIAB O=C(N[C@@H](Cn1cncn1)c1ccccc1)c1ccc(SC(F)(F)F)cc1 60362526 RBOPXQBXKMFHLG-INIZCTEOSA-N 392.406 4.061 0 40 GIAB COc1cccc(-n2c(SCc3ccncc3)nc3ccsc3c2=O)c1 71768736 ISOIDMGDACUHPZ-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB Cc1cccnc1NC(=O)[C@@H]1CCCN(Cc2sccc2Br)C1 72308201 TZIHFAKMBLWSMZ-CYBMUJFWSA-N 394.338 4.065 0 40 GIAB COc1cccc(-c2cccc([C@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)c1 72349469 WCUUJIVXQNRXOI-IBGZPJMESA-N 387.483 4.101 0 40 GIAB COc1ccc(C(C)(C)C)cc1CN1C[C@H]2CC[C@](O)(c3ncccc3C)[C@H]2C1 72395306 LPCSOXLAHLLKQS-DHTSOJEISA-N 394.559 4.426 0 40 GIAB O=C(CN1CCC(c2cccs2)CC1)N1CCC(Cc2ccccc2)CC1 77101473 CGNCYSGJKLGINU-UHFFFAOYSA-N 382.573 4.409 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)c1ccccc1C(=O)c1cccs1 84501561 FJQZPJLBWRHJBC-UHFFFAOYSA-N 377.469 4.227 0 40 GIAB O=c1[nH]n(C2CCCCC2)c2c1[C@@H](c1ccc(F)c(F)c1)SCC(O)=N2 95478799 JLECZFIOQCPRIG-MRXNPFEDSA-N 379.432 4.384 0 40 GIAB O=C(N[C@@H](C(=O)O)c1cccc(O)c1)OCC1c2ccccc2-c2ccccc21 95748938 JAVDQXYAZCMANV-OAQYLSRUSA-N 389.407 4.057 0 40 GIAB CN(CCc1nn2c(-c3cc4ccccc4o3)nnc2s1)Cc1ccccc1 96194084 PFKPSAVOEXCXCC-UHFFFAOYSA-N 389.484 4.274 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2ccc(Cl)cc2F)CC1 188944475 SEUXQFPAZWCFCG-UHFFFAOYSA-N 390.842 4.059 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(I)cc1 216394810 UXUHRGLBIVHJKX-LBPRGKRZSA-N 395.240 4.260 0 40 GIAB CN(Cc1cccn1-c1ccccc1)C(=O)c1ccc2c(c1)nc(Cl)n2C 222559141 USGWCQDJNVEXGB-UHFFFAOYSA-N 378.863 4.290 0 40 GIAB CCc1ccc(OCC(=O)N[C@H](C)c2ccccc2OC)c(Br)c1 222645196 NKHACKFSNVLMDL-CYBMUJFWSA-N 392.293 4.276 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c1 223488452 PUUWKCXYTDHJIO-RBZLQPHVSA-N 380.513 4.132 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223770591 HHBQIZHEOJDTMS-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223826135 WHLWZTGDHDPTKO-SFHVURJKSA-N 398.522 4.435 0 40 GIAB Cc1ccc(Nc2ccc(NC(=S)NCc3ccc4c(c3)OCO4)cn2)cc1 224047311 DJRXXOGWQKCLCD-UHFFFAOYSA-N 392.484 4.349 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224200346 BRECNMHTFPXBML-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccccc1CC)S(C)(=O)=O 224660437 FCGRIHMUKPQXGG-GOSISDBHSA-N 396.597 4.128 0 40 GIAB CCCC[C@H](CC)CNC(=O)CS(=O)(=O)Cc1cccc2ccccc12 224952244 MHFZAUXKPVPSLC-KRWDZBQOSA-N 375.534 4.087 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1cccnc1-c1ccsc1 225648918 HLXZTTLKGUIJKM-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB CO[C@@H](CNC(=O)c1cc(Br)cs1)c1ccc(Cl)s1 225704409 CSXBJVJQISMCHB-QMMMGPOBSA-N 380.716 4.343 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cc(-c2ccc(C(=O)O)o2)ccc1Cl 226350969 UUQMKSDGGQJBNG-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB CCCCOc1ccc(C(=O)Nc2c(Br)cc(N)cc2OC)cc1 227147240 VHEOJTQEHMIPKM-UHFFFAOYSA-N 393.281 4.471 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1cccc(-n2cccn2)c1 244914738 BBESFPBWBFPGNH-UHFFFAOYSA-N 387.468 4.094 0 40 GIAB CC(=O)N[C@H](c1ccccn1)[C@H]1CC[C@H](CNC(=O)CC2CCCCC2)CC1 257220772 DMBRYQRGCICZOI-JTAQYXEDSA-N 385.552 4.152 0 40 GIAB Cc1cccc(CN2CC[C@@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)c1 306136659 PZJDCOZKEAXJCK-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc(C)c2)cc1 409180316 QRRKTRCWFQCHBO-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(NCC12CC(CO1)C2)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1 529038054 FPVKDJNLJOFQHK-UHFFFAOYSA-N 399.196 4.235 0 40 GIAB Cc1ccccc1[C@H](CO)NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CC1 547712706 XLDJFLWOHVFDGX-SFHVURJKSA-N 392.421 4.078 0 40 GIAB O=C(NCc1nccnc1-c1ccco1)c1ccc2noc(-c3ccccc3)c2c1 575414258 OBKNTMRNSCSPDK-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC[C@@H](Oc2ccncc2Cl)C1 575611684 FZZJKCVJHRAIFJ-GFCCVEGCSA-N 384.785 4.437 0 40 GIAB Cc1ccccc1[C@H]1CN(Cc2cc(-c3ccccc3)cs2)[C@H](CO)[C@@H]1O 585295193 PFISETHFTVLNOF-DNVJHFABSA-N 379.525 4.045 0 40 GIAB CCN(Cc1ncccc1C)[C@H]1CCOC2(CCN(c3ccccc3)CC2)C1 643912844 LSKLXNXPSZHBSB-QFIPXVFZSA-N 379.548 4.430 0 40 GIAB Cc1c(C(=O)N2CCC[C@@H]2Cc2cc(F)ccc2F)nc(O)c2ccccc12 655150176 XDWUOGDAIWMCIG-MRXNPFEDSA-N 382.410 4.374 0 40 GIAB CCCc1c(N[C@H]2CCCn3ccnc32)cnn1-c1cc(F)c(OC)cc1F 655763743 BGLGFJTWDAGMCB-HNNXBMFYSA-N 387.434 4.255 0 40 GIAB Cc1ccc(CC2CN(C(=O)Nc3cnn(CC(C)C)c3C(F)F)C2)cc1 666462636 IIRQUMGMAWHLLO-UHFFFAOYSA-N 376.451 4.492 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1OC 793544 VSYIEASPCCOWRR-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 875830 GCCJTIUFPGOJMW-STQMWFEESA-N 395.912 4.184 0 40 GIAB CCOc1ccc2cc3c(N)c(C(=O)Nc4ccccc4O)sc3nc2c1 891600 ZVPIUDXBPDPLHX-UHFFFAOYSA-N 379.441 4.388 0 40 GIAB CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)c3ccccc3OC)cc12 1477179 XTWGKDACMHOJPM-UHFFFAOYSA-N 381.428 4.374 0 40 GIAB CC1(NCc2ccc(Cl)cc2)COP(=O)(NCc2ccccc2)OC1 1686557 PQFCDOVPKOMLKD-UHFFFAOYSA-N 380.812 4.133 0 40 GIAB O=C(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1ccc(Cl)c(F)c1 2514740 PGWFXLCFMLCWES-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB CC(C)N(Cc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1 3295224 XYAZGXMVNRNZLT-UHFFFAOYSA-N 391.334 4.374 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C)c(F)c1 3369014 RGEHGXDSWDBPQV-UHFFFAOYSA-N 388.258 4.096 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCC1 3442320 OSFPXZBEWGXHPG-HNNXBMFYSA-N 383.875 4.283 0 40 GIAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1=COCCO1 4275425 CNJXEWRHXILNIR-UHFFFAOYSA-N 380.425 4.429 0 40 GIAB aggregator Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1 4327198 AXKXYBZBIDIAKM-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 4374196 LUGAXLAAJXCGLT-LBPRGKRZSA-N 382.222 4.060 0 40 GIAB COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(C)cc3C)nc2c1 5121540 SUJIRDOWRDQNOI-UHFFFAOYSA-N 383.517 4.130 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(F)(F)F 5127333 LSRMXMAZQMESNT-UHFFFAOYSA-N 381.394 4.404 0 40 GIAB Brc1ccc(CSc2nnc3ccc(-c4cccnc4)nn23)cc1 5168461 SPCQYXVYFXFEDS-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2)cc1 5179963 ADXQCLYTPDNLTO-LSDHHAIUSA-N 392.528 4.493 0 40 GIAB COc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 5184700 HCPHAIWZDIHTLW-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCCCCn1cc2c(c1-c1ccc(C(C)(C)C)cc1)c(=O)n(C)c(=O)n2C 5252833 CNFZFRAXKVVKRP-UHFFFAOYSA-N 381.520 4.193 0 40 GIAB CCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1 5274699 OSMCXWYVGORVMU-HXUWFJFHSA-N 393.512 4.142 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2)N1Cc1cccnc1 5515970 FQTXZSFVWMIGER-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccoc3C)cc2)cc1C 6647602 RUKFCSJBWFLKAA-UHFFFAOYSA-N 399.468 4.249 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cc(-c4ccccc4O)[nH]n3)sc2c1 6790973 QHDKKOULTYWSBA-UHFFFAOYSA-N 380.429 4.043 0 40 GIAB C[C@H]1CCc2c(sc3nc(COc4ccc(F)cc4Cl)[nH]c(=O)c23)C1 7133858 PHXICMNWHAUAEM-VIFPVBQESA-N 378.856 4.481 0 40 GIAB CN(C)C[C@@H](NC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1 7818075 ZFLIHDLLAUXSSJ-LJQANCHMSA-N 393.512 4.033 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C4CC4)n3C3CC3)c2C)no1 7904604 AVTCWMMCVUBKTF-UHFFFAOYSA-N 397.504 4.169 0 40 GIAB Cc1cc(C)c(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c(C)c1 8009645 DJQXCYYSYUACOE-UHFFFAOYSA-N 391.515 4.452 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)CC2=O)cc1 8347196 UFMKBIAJOYFICF-HOTGVXAUSA-N 393.512 4.177 0 40 GIAB Cc1nc(C)c(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)s1 9614107 IUZZYFKVDGJCJG-UHFFFAOYSA-N 384.530 4.027 0 40 GIAB CN(CCOc1ccccc1Cl)C(=O)c1ccc(NC(=O)c2ccco2)cc1 10451446 ORQUNNJBGYCLMB-UHFFFAOYSA-N 398.846 4.336 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1 11762242 ZPNPOCUHDMTWMZ-UHFFFAOYSA-N 386.411 4.343 0 40 GIAB CCOc1ccc(NCc2cc3ccc(OCC)cc3[nH]c2=O)c(OCC)c1 12144346 HYPRGXQZUIKKNI-UHFFFAOYSA-N 382.460 4.336 0 40 GIAB Cc1noc(-c2cnc(NC3CCN(C(C)C)CC3)nc2-c2ccco2)c1C 12186823 JZUWLPXFISTUNA-UHFFFAOYSA-N 381.480 4.293 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)c2cc(F)cc(F)c2)C1 12238661 BHGALERKHJGASP-IBGZPJMESA-N 394.425 4.260 0 40 GIAB COc1ccc2c(c1)CCc1c-2nc2c(c(C)c(C)n2Cc2cccnc2)c1N 12324816 XBZSQQSRKBFMCE-UHFFFAOYSA-N 384.483 4.453 0 40 GIAB COC(=O)c1cccc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)c1 12648159 WDLJOFOTLKYDKV-UHFFFAOYSA-N 399.497 4.274 0 40 GIAB Cc1c(-c2ccccc2)sc(NC(=O)CC(C)C)c1C(=O)N1CCOCC1 12848473 XZSQHXAGBRDBSM-UHFFFAOYSA-N 386.517 4.181 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1 12852297 HFKMRGKIBMEHCR-UHFFFAOYSA-N 398.509 4.073 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1ccsc1 12882520 UMSWMQBNVXZWOJ-UHFFFAOYSA-N 390.814 4.060 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCc4sccc4C3)c12 12927135 OHPFDOQWGVWYSI-UHFFFAOYSA-N 388.496 4.204 0 40 GIAB O=C(c1ccccc1)C1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 12935595 QNTHMPZWOAMPBV-UHFFFAOYSA-N 378.501 4.160 0 40 GIAB COc1cccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1OC 12975007 VGBDUNDEJFTISJ-UHFFFAOYSA-N 375.490 4.004 0 40 GIAB CC(C)c1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13684317 VJAZVKFBAKNYRS-UHFFFAOYSA-N 397.544 4.053 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 13770267 BQFDYFYCLFRASN-FUPPJEDESA-N 383.463 4.343 0 40 GIAB COc1ccc([C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 14220386 UGVCRYSIKVNQCC-SNVBAGLBSA-N 390.288 4.050 0 40 GIAB CN(Cc1ccc2ccccc2c1)C(=O)CCCNC(=O)NC1CCCCC1 14899231 JPESUHHTMPPPAI-UHFFFAOYSA-N 381.520 4.210 0 40 GIAB O=C1Cc2cc(C3=NN=C(Nc4cccc(C(F)(F)F)c4)SC3)ccc2N1 15406555 XIPJRRAAGBQZOU-UHFFFAOYSA-N 390.390 4.119 0 40 GIAB CN1CCC[C@@H]1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O 15657728 HNLNXYUSMGCHFW-GOSISDBHSA-N 381.907 4.125 0 40 GIAB in-vitro O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1ccc(Cl)cc1 15859942 KOJKQRUEJCSLKT-UHFFFAOYSA-N 384.642 4.466 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCC2)o1 15860189 BMWQCTLYQGCRRX-LJQANCHMSA-N 390.911 4.272 0 40 GIAB COc1ccc(-n2nnc(C(=O)OCc3ccccc3Cl)c2C)cc1Cl 16991758 XITWGEBZRVWAAR-UHFFFAOYSA-N 392.242 4.248 0 40 GIAB c1ccc(COc2cccc(-c3nn4c(-c5cccnc5)nnc4s3)c2)cc1 17172987 VKXACGVMQPEZNV-UHFFFAOYSA-N 385.452 4.494 0 40 GIAB COCc1nn2c(O)cc([C@@H](C)n3ccnc3C(C)C)nc2c1-c1ccccc1 19454335 AOQXXZDJBGQJBB-OAHLLOKOSA-N 391.475 4.178 0 40 GIAB CCOc1ccc2nc3c(cc2c1)CN(CCc1ccc(OC)cc1)C(=O)O3 19519970 RLNKWVUPNXXHAQ-UHFFFAOYSA-N 378.428 4.199 0 40 GIAB Cc1cc(-c2cnn(C)c2)cc([C@H]2CCCN2Cc2c(C)nc3ccccn23)n1 19691004 OEOFTIFPVLGYOQ-OAQYLSRUSA-N 386.503 4.084 0 40 GIAB CCN(CC)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1 19718271 AUGMPQHZIYJDSD-UHFFFAOYSA-N 375.900 4.250 0 40 GIAB CCOc1cc(CNCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1 22075680 GRQJCSPHLVGEQT-UHFFFAOYSA-N 380.891 4.108 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)C1 22190083 CTMBAUIUHZXPDL-HDICACEKSA-N 377.488 4.120 0 40 GIAB COc1ccc([C@@H](CNCc2c[nH]nc2-c2ccc(Cl)cc2)N(C)C)cc1 22923037 RXRHYLZRLILJMN-HXUWFJFHSA-N 384.911 4.131 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccncc2)cc1)c1cccs1 23055254 XDRUMUFCIGQOOY-SFHVURJKSA-N 377.469 4.373 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@H](C)[C@H]1CCCO1 23196273 YKSQSIDYMRTPGB-FZKQIMNGSA-N 389.293 4.117 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NCc1coc(-c2cccs2)n1 25538135 NZDPVEZXAXATTF-UHFFFAOYSA-N 377.469 4.427 0 40 GIAB COc1ccc([C@H](Nc2nc3cc(C)nn3c3ccccc23)c2nccn2C)cc1 26698095 PKGYEHLGTDTIPU-NRFANRHFSA-N 398.470 4.135 0 40 GIAB Cc1ccc(-c2ccc(OC[C@@H](O)COCc3ccc4c(c3)OCO4)cc2)cc1 30596917 ZFQPADBOIFBHTF-NRFANRHFSA-N 392.451 4.347 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)C(C)(C)c1ccccc1 30917341 BAAPVYHGSDIDAA-UHFFFAOYSA-N 376.294 4.394 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Cl 32585951 DIIBIJSBOVHSKC-UHFFFAOYSA-N 381.759 4.048 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NS(=O)(=O)/C=C/c2ccccc2)C1 32632061 ILPSRNORGCYSTH-IZGBJUCLSA-N 398.528 4.217 0 40 GIAB c1ccc(-c2nnc3n2[C@H](CSc2ncnc4ccccc24)CS3)cc1 32777047 WWVHWWCZURKMIF-CQSZACIVSA-N 377.498 4.327 0 40 GIAB C[C@H](NC(=O)NCc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1Cl 32794943 PLLTXOMXHFRTSA-LBPRGKRZSA-N 390.274 4.135 0 40 GIAB O=[S@](Cc1csc(-c2ccccc2)n1)Cc1nc(-c2ccccc2)no1 32801409 LLKDGIRVGRULNX-SANMLTNESA-N 381.482 4.309 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@@H]1CCCC[C@H]1C 32902154 JYZZKEVFRRVXOF-IUODEOHRSA-N 387.505 4.035 0 40 GIAB CCN1CCC[C@@H]1CNC(=S)N[C@@H](c1ccc2c(c1)CCC2)c1cccs1 32909076 WRTUEGUHJIBRCH-CTNGQTDRSA-N 399.629 4.275 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1S(=O)(=O)Nc1cccc(Cl)c1 32960613 HWFZGIRJDUDIEZ-MLGOLLRUSA-N 378.881 4.044 0 40 GIAB O=C(NCc1ccco1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 36357442 IBCRBVDAGQWXEX-UHFFFAOYSA-N 381.306 4.280 0 40 GIAB Cc1ccc(NC(=O)CC[C@@H]2N=C(O)N([C@H](C)c3ccccc3)C2=O)cc1Cl 36589730 WMFRIWNTGDJIOB-KDOFPFPSSA-N 399.878 4.253 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(NC(N)=O)cc1 36699937 JILCPBKPBGXTCV-UHFFFAOYSA-N 381.354 4.237 0 40 GIAB CCCCCNC(=O)c1sc(-c2nnn(-c3ccc(F)cc3)c2C)nc1C 38487592 HVJQNZGZVWZBPK-UHFFFAOYSA-N 387.484 4.067 0 40 GIAB CC(C)n1ncc2cc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)cnc21 40024555 CTKHDJVVLJFNCN-UHFFFAOYSA-N 397.822 4.073 0 40 GIAB O=C(COc1ccccc1-c1noc(Cc2ccccc2)n1)Nc1ccccc1 40488350 MUZIHQBTODDLDO-UHFFFAOYSA-N 385.423 4.345 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1 43854287 DISAYGORBNOJTQ-UHFFFAOYSA-N 376.460 4.034 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2ccccc2)cc1 44086006 BEDRHTDRQQXTFM-UHFFFAOYSA-N 393.512 4.262 0 40 GIAB O=C(Nc1nccs1)c1ccc(Oc2ccc(Br)cc2)nc1 46898090 GLHSMYSCYFUYMK-UHFFFAOYSA-N 376.235 4.345 0 40 GIAB Cn1cccc1CN(Cc1cccs1)S(=O)(=O)Cc1cccc(Cl)c1 49410170 KHJSSPUJQHQKMY-UHFFFAOYSA-N 394.949 4.272 0 40 GIAB FC(F)(F)c1ccccc1CNCC1(c2ccc3c(c2)OCO3)CCOCC1 63551426 URZSXZWURCTBDN-UHFFFAOYSA-N 393.405 4.272 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4C[C@H](C)O[C@@H](C)C4)cc3)c2)cs1 64510440 LJHOHARGCZIUAS-KBPBESRZSA-N 396.516 4.313 0 40 GIAB CCOc1ccc(-c2noc(Cc3nnc(-c4ccc(C)c(F)c4)o3)n2)cc1 65185537 YGHJURNXNOVFKW-UHFFFAOYSA-N 380.379 4.224 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3c(-c4ccc(F)cc4)nsc32)cc2c1OCO2 66091434 JGMAMFQHXVRRLY-CYBMUJFWSA-N 398.415 4.161 0 40 GIAB CCO[C@@H]1CCCN(C(=O)c2cc(C3CC3)nc3onc(CC(C)(C)C)c23)C1 67522313 FJJGZIOUHNYQSZ-OAHLLOKOSA-N 385.508 4.330 0 40 GIAB FC(F)(F)c1cccc(C2(c3nc(-c4ccccn4)no3)CCOCC2)c1 69929672 DGFREBYTDCFCHP-UHFFFAOYSA-N 375.350 4.247 0 40 GIAB O=C(NCc1cccc(N2CCCCC2=O)c1)Nc1nc2ccccc2s1 78698461 CGNGYSZPOSWJRT-UHFFFAOYSA-N 380.473 4.135 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N[C@H]1C[C@H]1c1ccc(F)cc1 84016893 BMPIKUZLVMGCDU-WMZOPIPTSA-N 385.389 4.192 0 40 GIAB CCCN(C(=O)c1n[nH]c(=O)c2ccccc12)[C@H](C)c1cc2ccccc2o1 84750201 FDWGVJDGQDDGOP-CQSZACIVSA-N 375.428 4.283 0 40 GIAB COc1cccc(-n2cnc3c2[C@@H](c2cccc(C(F)(F)F)c2)CC(=O)N3)c1 96335725 MXOMYHIGOFXINP-MRXNPFEDSA-N 387.361 4.374 0 40 GIAB O=C(Nc1nccs1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 102437154 SLFNPYWUWKCNGT-GFCCVEGCSA-N 389.868 4.258 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(C)C 113956230 PNBFELLHSUSUCS-UHFFFAOYSA-N 377.506 4.084 0 40 GIAB CN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 149798151 PXMXFOSNVQYOOX-NRFANRHFSA-N 377.509 4.384 0 40 GIAB COc1ccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c(OC)c1 170580155 XQLYSZAGDOVZEF-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB COc1ccc(CCC(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1OC 219281834 RRBKZSMJZHRLFW-SFHVURJKSA-N 383.488 4.363 0 40 GIAB CC[C@H](NC(=O)[C@@H](C)Oc1cccc(Cl)c1)c1ccc(OC)c(OC)c1 219292927 LRTZBNWXKCHSPK-DYVFJYSZSA-N 377.868 4.392 0 40 GIAB Cc1cccc(N([C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 220133734 SAIIHDNHUUVBMQ-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222903870 MMGJDJDWNNWBHP-SFHVURJKSA-N 398.522 4.317 0 40 GIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1 222912160 ZEIJMCRRGMNFER-OAHLLOKOSA-N 390.886 4.169 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223506015 KATXQCSQRTTZKL-SFHVURJKSA-N 384.545 4.031 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc(OC)c(OC)c3)o2)cc1 224859274 PEJNVJTVCIOGEL-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225122024 SZHYTLMKWPUKGR-SFHVURJKSA-N 384.501 4.496 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC 225514540 BFOUHYOBQFFYOE-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB O=C(NC[C@@H](O)c1csc2ccccc12)c1ccc(OC(F)(F)F)cc1 225694117 NQGQFUKJJDXVBO-OAHLLOKOSA-N 381.375 4.263 0 40 GIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccc(F)cc1 225818750 WICZIZRNBMVAOL-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB COCCC(=O)N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CCCC[C@@H]12 257236141 HAYPEEAKCMLYEV-BSDSXHPESA-N 385.426 4.247 0 40 GIAB CC(C)C[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1ccccc1 257272579 NCYAZLVBJFYEGF-RBBKRZOGSA-N 387.907 4.411 0 40 GIAB CC[C@@H](C)n1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c2ccccc21 409104262 GXUNLNPUWHRMRM-ZMRQWQKBSA-N 386.473 4.210 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@@H](n4c(C)nc5ccccc54)C3)oc12 575615696 FMDAHUOELRDDEP-MRXNPFEDSA-N 375.428 4.187 0 40 GIAB Cc1nc(CN2C(=O)CC[C@@]23CCCN(CC2CCCCC2)CC3)cs1 585099983 BWLKHYVIDDPUFQ-OAQYLSRUSA-N 375.582 4.379 0 40 GIAB OCCN1CCC(c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)CC1 585263343 WDTCNDOWPFYHAZ-UHFFFAOYSA-N 394.544 4.044 0 40 GIAB COc1ccc(CN(C(=O)c2cc(C(F)(F)F)cnc2O)[C@@H](C)C2CC2)cc1 635943082 LAVUHSOTHLGPQI-LBPRGKRZSA-N 394.393 4.256 0 40 GIAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)Cc2cnccc2C)n1 666436254 OTCBDAOYPIFDEF-UHFFFAOYSA-N 388.393 4.393 0 40 GIAB CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1 1537961641 FSWJACHNRDIRMS-OALUTQOASA-N 377.406 4.484 0 40 GIAB C[C@@]1(C(=O)N2CCc3sc(COCc4ccncc4)cc3C2)CC=CCC1 2055772268 PTCHZEXCARSXHC-JOCHJYFZSA-N 382.529 4.491 0 40 GIAB CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1-c1ccccc1 632937 QBSZRJVFJCULMC-UHFFFAOYSA-N 386.411 4.298 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(I)cc1 668558 QQIJONZWYORPAC-GFCCVEGCSA-N 381.213 4.006 0 40 GIAB Cc1cccc(-n2ncc3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)c1 948019 HQESRUVIKCRDMP-UHFFFAOYSA-N 398.514 4.067 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 1004034 NNUSYJSCRVNNLS-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)c1ccc(Br)cc1 1439919 ATRSKYSBLQZBOX-SNVBAGLBSA-N 390.262 4.258 0 40 GIAB O=C(OCC(F)(F)F)c1cc2ccccc2cc1C(=O)OCC(F)(F)F 1712005 IJWZIVHUSBPOJE-UHFFFAOYSA-N 380.240 4.278 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)Cc3ccc(F)cc3)s2)cc1 4392476 XPESEEHQOWQVAT-UHFFFAOYSA-N 384.476 4.168 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 4458532 MYVDMTCKVIILTC-ZDUSSCGKSA-N 395.286 4.236 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)o1)C12CC3CC(CC(C3)C1)C2 4828350 NUUZXLRVJBPKGX-JSFDKUKPSA-N 387.505 4.143 0 40 GIAB CCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12 4936915 XNICEKAWGIMRDH-UHFFFAOYSA-N 381.501 4.217 0 40 GIAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1C(=O)NC1CCCCC1 5001588 JTSDEBSYVLFARA-GOSISDBHSA-N 399.564 4.287 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ncc(-c3ccccc3)n2C)c1 5175013 INZHFLDDGVAYOI-HNNXBMFYSA-N 379.485 4.409 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147003 RVAJJPCZSBRLEB-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C(COC(=O)c1c(Cl)cccc1Cl)NC12CC3CC(CC(C3)C1)C2 7108817 CXLCEMHXGFAOMF-UHFFFAOYSA-N 382.287 4.235 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)[C@@H](C)Sc3ccc(C)cc3)CC2)cc1 7182953 OQMZFRBUEFCJOW-GOSISDBHSA-N 382.529 4.027 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1O 8112378 MOSJCIOZYBEEOP-CXUHLZMHSA-N 375.833 4.291 0 40 GIAB COc1ccc2oc(C(=O)Nc3ccc(I)cc3)cc2c1 8166222 MSPPARXGASDOID-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(C)cc2)n(-c2ccc(Br)cc2)n1 8476422 QNVKWAWMOKSCIN-UHFFFAOYSA-N 399.292 4.145 0 40 GIAB COc1cccc([C@H](CNc2nc(C(F)(F)F)nc3ccccc23)N(C)C)c1 8761937 GTXYVFKWRFHVNT-KRWDZBQOSA-N 390.409 4.372 0 40 GIAB CCOC(=O)c1cccc(NC(=O)Cc2csc(-c3ccc(OC)cc3)n2)c1 8991337 QYEQBXJQKZMPOM-UHFFFAOYSA-N 396.468 4.177 0 40 GIAB COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3Nc4ccccc4N32)c1 8997656 URNXFPDVZQYHTA-FQEVSTJZSA-N 377.444 4.264 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2ccc(CN3CCCC3)cc2)c(OC)c1 9054610 NHORONSFDQIDIO-ZZXKWVIFSA-N 380.488 4.342 0 40 GIAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc3c(s2)CCCCCC3)c1 9905481 HWYVVAIQQJERNJ-UHFFFAOYSA-N 397.544 4.359 0 40 GIAB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(F)c3)nc21 10007466 WLEVCYVQXVPVEP-UHFFFAOYSA-N 395.463 4.259 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 10326946 MYBKNLVLDYZDLE-UHFFFAOYSA-N 394.421 4.242 0 40 GIAB CSc1ncccc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1 11463369 GIDYNNDFYMKEOH-UHFFFAOYSA-N 392.480 4.190 0 40 GIAB CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)c2c1 12437793 JFVRZLZFHLUCTQ-UHFFFAOYSA-N 396.512 4.457 0 40 GIAB C[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)c(F)c1 12520328 ILUCLRALPBFYHF-LBPRGKRZSA-N 398.438 4.315 0 40 GIAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1I 12737035 SLERFFRADVVOOF-VHSXEESVSA-N 397.178 4.142 0 40 GIAB CC[C@H]1CCc2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2C1 12769663 JLGLRORSMIDHSD-HNNXBMFYSA-N 395.528 4.313 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1=Cc2cc(Cl)ccc2OC1 12793519 QBGGJRVNLKBEEM-UHFFFAOYSA-N 387.863 4.182 0 40 GIAB COc1cccc(CNC(=O)c2sc(COc3ccc(C)cc3)nc2C)c1 12926889 FMFPYTBZSQJTMA-UHFFFAOYSA-N 382.485 4.278 0 40 GIAB CCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 12929606 VKFDVUSVWYESKZ-UHFFFAOYSA-N 398.890 4.369 0 40 GIAB Cc1nc2cc(NC(=O)[C@H](CC(C)C)NC(=O)c3ccccc3C)ccc2o1 12935423 RQAGFIKKVDMUDJ-IBGZPJMESA-N 379.460 4.228 0 40 GIAB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 13005841 RGJWOQVVVCFPDY-VIFPVBQESA-N 398.822 4.103 0 40 GIAB Cc1nc2sc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2 13228254 WMZGRGQIFYLUFE-UHFFFAOYSA-N 391.500 4.406 0 40 GIAB CC(C)c1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1 13228324 PHBLHHPBEBMJCP-HNNXBMFYSA-N 389.293 4.362 0 40 GIAB Cc1ccccc1/N=c1\scc(-c2ccccc2)n1CCCN1CCOCC1 13517253 SUMDDEKXRLABGD-VHXPQNKSSA-N 393.556 4.480 0 40 GIAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccccc2F)CC1 14301552 SYORBWXAUYFXBR-UHFFFAOYSA-N 385.826 4.097 0 40 GIAB O=C1C[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c2ccc(F)cc2N1 14349909 UUNMZEDZTWBZMY-SFHVURJKSA-N 389.430 4.049 0 40 GIAB C[C@@H](NC(=O)C[C@H](NC(N)=O)c1cccs1)c1ccc(Cl)cc1Cl 14387290 BXMUYXBSGKFMBL-RNCFNFMXSA-N 386.304 4.032 0 40 GIAB CCCCC(=O)NC(=S)Nc1ccc2nc(NC(=O)CCC)sc2c1 17077468 IUNSBDKSEABLGC-UHFFFAOYSA-N 378.523 4.038 0 40 GIAB C[C@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 17986644 ZIZDBJDOPITEJP-MJXNMMHHSA-N 397.858 4.485 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccc(-c3ccc(C)cc3)cc2)(C(N)=O)C1 19501182 BRTBMLDVARFHKU-DEOSSOPVSA-N 378.516 4.099 0 40 GIAB Cn1nccc1CN1CCC[C@@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1 19690294 XQRMUGNBMJEVSI-LJQANCHMSA-N 380.923 4.439 0 40 GIAB CCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)CCC2 19706198 RJKYEUBSDBTWBV-HXUWFJFHSA-N 378.520 4.201 0 40 GIAB COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1-c1ccc(CO)o1 20143833 DQHFUCNQOJUENS-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB COc1cc(NC(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc(OC)c1 22502743 LWOCTWIOEMBPEA-UHFFFAOYSA-N 397.475 4.283 0 40 GIAB C[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)c1nc2ccccc2c(=O)[nH]1 23969663 RKAPXHKEGSRLIB-SNVBAGLBSA-N 383.864 4.215 0 40 GIAB Cc1c(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)sc2cccc(F)c12 24391357 HDGVKAPZCZTILT-GOSISDBHSA-N 398.503 4.152 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1 24505652 JUMMGOFJKMOIPE-UHFFFAOYSA-N 391.393 4.349 0 40 GIAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(Nc2ncccn2)c1 24650650 FMZWLHQCNJBRJQ-UHFFFAOYSA-N 382.851 4.025 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(C)C[C@@H]3c3ccccc3)o2)cc1 30030561 WGNYTJHYPUFCCQ-OAQYLSRUSA-N 389.499 4.098 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c3ccccc13)CC2 31034856 VBTBAANVJQJGQA-UHFFFAOYSA-N 377.440 4.064 0 40 GIAB CCCCn1c(SCc2nc(=O)c3ccc(Cl)cc3[nH]2)nc(C)c1C 31804224 QTJSWMYTRMOAPA-UHFFFAOYSA-N 376.913 4.482 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2cc(F)ccc2s1 32738202 YYTBPHAIANCVFK-UHFFFAOYSA-N 383.492 4.353 0 40 GIAB Fc1ccc(-c2nnn(CN3CCCC[C@H]3c3nc4ccccc4s3)n2)cc1 32784179 RKIGNOVLVOIVPZ-KRWDZBQOSA-N 394.479 4.274 0 40 GIAB CC(C)c1nnc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)s1 35291422 RGBLKUGDQANJSG-GFCCVEGCSA-N 387.534 4.126 0 40 GIAB O=C(O)[C@H](Oc1ccc(Br)cc1Br)c1ccccc1 36961421 MNRRQLBRSIPGNL-CYBMUJFWSA-N 386.039 4.416 0 40 GIAB in-vitro CCSc1nnc(NC(=O)Cc2cc(-c3cc4ccccc4o3)on2)s1 38497769 CAJUPTPSFYEHNI-UHFFFAOYSA-N 386.458 4.233 0 40 GIAB Cc1ccccc1[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1 38755335 TYGVHZGCYIUBJR-XMMPIXPASA-N 386.495 4.351 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(Cc3ccccc3)no2)c1 40118761 NCHJMXSJHLEAFA-LJQANCHMSA-N 379.460 4.015 0 40 GIAB COc1ccc(Br)cc1[C@H]1CC(O)=Nc2c1ncn2-c1cccnc1 40287031 LJDDJRVTANPZKR-CQSZACIVSA-N 399.248 4.162 0 40 GIAB O=c1[nH]c(N2CCC(Cc3ccccc3)CC2)nc2nccc(-c3ccco3)c12 40373010 ODXKGBZKGLZERS-UHFFFAOYSA-N 386.455 4.037 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(C)cc2)n2ncnc2N1 40484546 HYZRJFCGGRKERF-GOSISDBHSA-N 379.851 4.168 0 40 GIAB CCOc1ccccc1CNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 44920049 CADHUHLKQFGHLI-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)c(Cl)c1 45942846 DDTVNJOXYGCUKG-UHFFFAOYSA-N 383.860 4.212 0 40 GIAB C[C@@H](Sc1ccccc1Cl)C(=O)NCc1cccc(N2CCOC2=O)c1 48374591 NSNJFZVTUAFINZ-CYBMUJFWSA-N 390.892 4.094 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)cc1O 49546916 LSIXKHUUYSVGQA-CQSZACIVSA-N 383.835 4.423 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2Cl)cc1OCC 57471865 BZTOQCIBDAGECO-UHFFFAOYSA-N 395.814 4.072 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccc(C(C)C)cc3)n[nH]2)c(OC)c1 57477278 NJAHHNXDWJGTKH-UHFFFAOYSA-N 379.460 4.147 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 57988332 JDQVIPSVXGWWED-AWEZNQCLSA-N 394.368 4.335 0 40 GIAB CCCn1c(=O)n(C[C@H](O)CO[C@H](C)c2ccc(Cl)cc2)c2ccccc21 58647820 HCTFAYKQIPRNLM-QAPCUYQASA-N 388.895 4.005 0 40 GIAB CCOC(=O)[C@H]1CCCCN1C(=O)c1ccc(COc2ccc(C)cc2C)o1 60354392 HBPJSUVZKXXLEB-GOSISDBHSA-N 385.460 4.033 0 40 GIAB COC(=O)c1c(NC(=O)c2sc(-c3ccccn3)nc2C)sc2c1CCC2 61438534 ZQUKMCOJBUEUIZ-UHFFFAOYSA-N 399.497 4.103 0 40 GIAB CC(C)Cn1cc[nH]/c1=N\C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 64660960 ACYWMSGRSAMIEJ-UHFFFAOYSA-N 379.304 4.251 0 40 GIAB Cc1csc([C@](O)(CC(=O)N2CCC[C@H]2c2ccsc2)C(F)(F)F)n1 70026446 YMVGLEUXUBTZTN-SWLSCSKDSA-N 390.452 4.017 0 40 GIAB CC(C)n1nc(O)c2c1N=C(O)CS[C@@H]2c1c[nH]nc1-c1ccc(F)cc1 79494578 RUJIZPFWOOMVQC-MRXNPFEDSA-N 387.440 4.123 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)cc1 89980243 LITJVMZCCVAJIM-UHFFFAOYSA-N 387.650 4.492 0 40 GIAB COc1ccccc1-c1noc(-c2cc(C)nc3c2nc2n3CCCCC2)n1 95394376 CMOPOKYPKRNKEO-UHFFFAOYSA-N 375.432 4.192 0 40 GIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)NCc1cc(Cl)ccn1 95456382 VSROALUWNPJVDB-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CC(C)(C)OC(=O)[C@@H](NCc1cnn(Cc2ccccc2)c1)c1ccccc1 95992692 WZGHYEATWBQINA-NRFANRHFSA-N 377.488 4.104 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)SCc1ccccc1 96234439 RKPALRSWSQAWQH-AWEZNQCLSA-N 387.530 4.469 0 40 GIAB CCc1ccccc1NC(=S)N1[C@@H]2CCC[C@@H]1CC(NC(=O)C(C)(C)C)C2 100426927 ICNGHSWSEXFDOE-QZTJIDSGSA-N 387.593 4.494 0 40 GIAB CN(C)C(=O)[C@]12CC[C@@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 100626944 VSSGRSJBJUKWDQ-OALUTQOASA-N 378.303 4.354 0 40 GIAB O=C(O)c1cc(Cl)ccc1OCc1ccc(I)cc1 113703786 CVQAXEHYHIALBM-UHFFFAOYSA-N 388.588 4.222 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc2c(c1)CCCC2 223130931 QZORSCOCVWNJFH-IBGZPJMESA-N 389.517 4.012 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223814601 NRQQMZPOMCOUEN-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1C 224599618 WGCPWVZFXLPDAM-SFTDATJTSA-N 392.528 4.403 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225134456 IKLPMUIBZVQVGP-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225345794 FWJJGDHVYRODMN-NSHDSACASA-N 389.864 4.273 0 40 GIAB C[C@@H](O)c1ccc(C2(CNC(=O)NCc3ccc(F)cc3)CCCC2)s1 225685894 BRQWOYGQWCCJEJ-CQSZACIVSA-N 376.497 4.252 0 40 GIAB COc1cccc(NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 225804173 WMTUBWRNAIAHJY-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)Nc1c(F)cccc1F 238879162 OUTLJPZQGUYCFY-QGZVFWFLSA-N 380.441 4.145 0 40 GIAB O=C(CSCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 244933224 CHZRBBSTUKAQHP-UHFFFAOYSA-N 376.909 4.038 0 40 GIAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(C[C@@H]2CC=CCC2)C1)c1ccccn1 247509531 SLQWNPMMVOQJQU-HBFSDRIKSA-N 396.560 4.078 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@](O)(c1ccsc1)c1cccs1 253399821 KACFZCILBNFZDV-SFHVURJKSA-N 393.530 4.093 0 40 GIAB O=C(c1ncccn1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257271745 MZQHULVCWZNGPK-QGZVFWFLSA-N 382.851 4.076 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257331168 XRRNUHGCLWVHNW-SFHVURJKSA-N 396.466 4.402 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(C)C)C1=O 408603478 RDODOIAMUHSSIS-GZTJUZNOSA-N 391.489 4.101 0 40 GIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)CC1 408701351 WPJUJMWDNSBPMD-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB C[C@H](Cc1cncc2ccccc12)c1nc(C[C@@H]2COc3ccccc3O2)no1 515526458 ISICKKMFOFSLML-CRAIPNDOSA-N 387.439 4.347 0 40 GIAB COc1cc(OC)cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 535654305 DOFVYDZOLLARTD-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)NC1CCC1 593447768 ZKKYHTDMGUURAS-UHFFFAOYSA-N 386.292 4.243 0 40 GIAB Cc1nn(CCCOc2cccc3ccccc23)c(C)c1[C@H]1CCCC(=O)N1 664095527 GTSFCUJTYWUFBV-HXUWFJFHSA-N 377.488 4.463 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 11585674 FSXWRBIKSHJBMT-QGZVFWFLSA-N 389.484 4.367 0 40 GIAB CC1(C)COC(CCCC(=O)c2ccc(I)cc2)OC1 2518037 NPROKLRRPUPVBL-UHFFFAOYSA-N 388.245 4.043 0 40 GIAB C[C@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(-n2ccnc2)cc1 8165262 KTZWAFSBARKGKD-AWEZNQCLSA-N 394.525 4.477 0 40 GIAB O=S(=O)(CCc1nc2ccccc2s1)CCc1nc2ccccc2s1 1454321 BRVYFPUJNVMSBD-UHFFFAOYSA-N 388.539 4.106 0 40 GIAB CCCCc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1909275 GFBMQJUPXMKUMA-FQEVSTJZSA-N 378.472 4.289 0 40 GIAB COC(=O)c1cc2c(cc1C[C@H](Cc1ccc3c(c1)CCC3)C(=O)OC)CCC2 6385200 LSAOYGIQVKPNRH-QFIPXVFZSA-N 392.495 4.025 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 8041800 VPWLEDWFHLMHSV-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB CCOc1cccc(C(=O)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)c1 8071531 KAJRYRAFTBCVIV-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB C[C@@H](OC(=O)c1csc(-c2ccsc2)n1)C(=O)N1CCc2ccccc21 32776549 GRBOQHDECUXKKL-GFCCVEGCSA-N 384.482 4.006 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)cc2)cc1 10286325 DBXSKHFDJCAIEM-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB C[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(N(C)C)cc4)c(N)c3cc2C1 8783634 OWHNTSYJKPJGJA-GFCCVEGCSA-N 380.517 4.322 0 40 GIAB CCOC(=O)Nc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 21820905 PBVJHHKNJJFZFU-UHFFFAOYSA-N 389.351 4.042 0 40 GIAB O=C1[C@H]2CS[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccc(F)cc1 22134142 RXLSWSVSBPSJSS-GDBMZVCRSA-N 396.365 4.427 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)Oc2cccc(OC)c2)cc1OCC 22521693 GYEKZWWLUHVVJQ-HOTGVXAUSA-N 387.476 4.137 0 40 GIAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(F)cc1 2805075 POACLRAUXBPCEE-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCC(=O)c2ccc(Cl)s2)c1 23952868 LGQKTTKSYAGZRM-LLVKDONJSA-N 381.881 4.259 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cc(Cl)ccn3)n2)cc1OC 24093745 ZWRNPIVFWCGVLH-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1ccc(C)cc1)C2 100425858 QDEBEFCYJZTPLT-VXKWHMMOSA-N 378.516 4.319 0 40 GIAB COC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1 1452552 WRGANZZUOWKHPN-HNNXBMFYSA-N 386.757 4.336 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1 20529004 AUOODPHINRSGGA-UHFFFAOYSA-N 392.249 4.275 0 40 GIAB COc1ccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2cccs2)cc1 100423786 MWUPPZLEIZQOLF-IAGOWNOFSA-N 387.574 4.239 0 40 GIAB CCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OC 35287206 DHOKGFGBNDECBJ-UHFFFAOYSA-N 380.238 4.167 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cn1 100765665 XANIGEJOFZQHIO-ROUUACIJSA-N 399.560 4.002 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 22540696 LPUHXPYUCFZVDT-CQSZACIVSA-N 378.394 4.447 0 40 GIAB C[C@@H]1CCc2c(c3ccccc3n2C(=O)CN2CCN(c3ccccc3)CC2)C1 35904254 JDFWSRUBNOQPTQ-LJQANCHMSA-N 387.527 4.229 0 40 GIAB CC(C)c1cccc(N(C)C(=O)[C@H]2CCCN2c2ncnc3sccc23)c1 89893471 HBCWJHGOJCQECM-GOSISDBHSA-N 380.517 4.447 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)NC1(C(F)(F)F)Oc2ccccc2O1 26465982 ASJDJLCXBDRZTI-UHFFFAOYSA-N 376.693 4.288 0 40 GIAB COc1ccccc1NC(=O)c1ccccc1C(=O)Nc1ccccc1OC 3210971 KPGAMJZTPIRJRL-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2299056 FAAXQEFGPCRPKV-UHFFFAOYSA-N 381.815 4.393 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(C)nc3c2cnn3C(C)C)C(C)C)cc1 10968120 IPXAQDAFZPCZTR-HXUWFJFHSA-N 380.492 4.456 0 40 GIAB Cc1cc2ccccc2n1CC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11146499 VGCBMSJJHZRXAP-UHFFFAOYSA-N 387.439 4.111 0 40 GIAB O=C(c1ccc(OC(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12795677 PLRFEOYXTZULFZ-KRWDZBQOSA-N 389.398 4.427 0 40 GIAB C[C@@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1F 12747406 BTAHFPRJWITKCB-CQSZACIVSA-N 387.430 4.086 0 40 GIAB O=C1N/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N1c1ccc(Cl)cc1 409165965 BKYBDYMNWMUGFG-GHRIWEEISA-N 385.851 4.411 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2c1 12865649 GEKRJIYVOFXSSX-HRAATJIYSA-N 391.467 4.250 0 40 GIAB Cc1noc(C)c1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3416611 NISATTDIKYBNJF-NRFANRHFSA-N 383.375 4.395 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)nc(C)c1C 3412245 JQKKIOAUMSQJLV-UHFFFAOYSA-N 384.274 4.034 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)C(=O)O1 12940263 MHOPRHRSRSOBNY-XHDPSFHLSA-N 389.864 4.036 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1Cl 12915703 CJZLFCGEXPTVPY-FLVLSHQESA-N 396.918 4.469 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 12902312 PNWBFNOMJKKWBO-UHFFFAOYSA-N 398.846 4.319 0 40 GIAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1F 12985547 FEZNQOMIQBUCBM-UHFFFAOYSA-N 378.875 4.140 0 40 GIAB O=C(c1ccccn1)N(c1ccccc1)C1(C(=O)NC2CCCC2)CCCCC1 3626005 NTKXHZCMPBVFQX-UHFFFAOYSA-N 391.515 4.490 0 40 GIAB Cc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 8390697 NUQZBOUSIPPSON-UHFFFAOYSA-N 388.895 4.283 0 40 GIAB Cc1ccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)s1 27921079 OLHSHIGNIJFWOL-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB COc1cc(NC(=O)CNc2ccccc2N2CCCCCC2)cc(OC)c1 29400043 RXIUUMPUOXVLME-UHFFFAOYSA-N 383.492 4.135 0 40 GIAB CC(C)c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1 5054365 UWMDMQWURGGNGP-UHFFFAOYSA-N 378.520 4.104 0 40 GIAB O=C(Nc1ccccc1)N[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 6344456 UCKHICKHGAOGAP-KBPBESRZSA-N 380.231 4.125 0 40 GIAB CCN(CC)c1ncc(Cl)c(C(=O)N[C@H]2CCSc3c(F)cccc32)n1 65539765 OXQFDMLTZROJFT-AWEZNQCLSA-N 394.903 4.082 0 40 GIAB CC(=O)c1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1 6460994 VBYOODPXSIIJJU-UHFFFAOYSA-N 388.423 4.159 0 40 GIAB Cc1ccc([C@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)N2CCOCC2)o1 14196910 ULNHGLSIMKWNQO-INIZCTEOSA-N 398.290 4.090 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2F)NC(=O)N1C1CC1 14108519 PZYDSPJGCLEAEQ-HXUWFJFHSA-N 379.435 4.276 0 40 GIAB COc1cc(C(=O)Oc2ccc(Br)cc2C)cc(OC)c1OC 4543780 FFHMFVQLSZZQPJ-UHFFFAOYSA-N 381.222 4.003 0 40 GIAB CN(C)S(=O)(=O)c1cccc(CSc2ncc(-c3ccc(F)cc3)o2)c1 8748004 YEKPXNZPKITROZ-UHFFFAOYSA-N 392.477 4.023 0 40 GIAB COc1cccc(-c2csc(Cc3nc(-c4ccccc4OC)no3)n2)c1 67246060 IFQREUBAPHPELS-UHFFFAOYSA-N 379.441 4.468 0 40 GIAB COc1ccc(Br)cc1CSc1nncn1-c1ccccc1F 7120627 ZKYQFEVEYWQZAQ-UHFFFAOYSA-N 394.269 4.470 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)s1 7116632 LECCIVOADIOWQV-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCc1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3cccc(F)c23)cc1 7428270 FTELJBUPRLISEC-UHFFFAOYSA-N 393.461 4.190 0 40 GIAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 7942727 LSMLHBKOYUMVTH-CQSZACIVSA-N 389.480 4.158 0 40 GIAB CCOCc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12 8012301 QGDKVPSYSFVIMJ-UHFFFAOYSA-N 392.499 4.495 0 40 GIAB CCC[C@@H](C)N1Cc2cccc(NS(=O)(=O)c3cccc(F)c3F)c2C1 96013472 ZEAJBVMEGIOJSD-CYBMUJFWSA-N 380.460 4.270 0 40 GIAB CN(Cc1ccco1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9456991 VRCJSCOUMHBVMZ-UHFFFAOYSA-N 382.485 4.117 0 40 GIAB CCC[C@](C)(CCCNC(=O)c1cc(C(C)C)n(C(C)(C)C)n1)C1OCCO1 72306523 KJSWIVAARDRRQB-JOCHJYFZSA-N 393.572 4.451 0 40 GIAB C[C@@H]1CC[C@H](c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1 84689439 MCJBFEUPYVYIJV-CRAIPNDOSA-N 385.533 4.356 0 40 GIAB c1ccc2c(c1)OC1(CCN(Cc3ccncc3)CC1)c1c-2ncn1CC1CC1 306137000 QISFMCXHPMLQPM-UHFFFAOYSA-N 386.499 4.239 0 40 GIAB Fc1ccc(CN2CCO[C@H](c3cn4c(-c5ccncc5)cccc4n3)C2)cc1 306123292 AJHYGPHYMLHMQS-QFIPXVFZSA-N 388.446 4.109 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408584677 SWOPGTFILUBGPB-UHFFFAOYSA-N 395.912 4.227 0 40 GIAB COc1ccc(C)cc1NC(=O)COc1ccc(NC(=O)c2ccccc2)cc1 32910856 WYVVTTYTMFGEAD-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB Cc1cc(I)ccc1NC(=O)c1ccc(Cl)c(N)c1 37029237 WRYPBCZVQCZSNC-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc2c1CCCN2C(=O)c1noc2c1CCCC2 152405538 WIVOXTXBYKPWKX-UHFFFAOYSA-N 397.475 4.493 0 40 GIAB CCCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 216369114 ILKIAAFFCUTSLH-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB CN(C)C(=O)CN1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72349513 DFHYGJSAMZIJFJ-INIZCTEOSA-N 391.437 4.035 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1 120111534 ZHEUDRCLTOIIIB-UHFFFAOYSA-N 383.513 4.394 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)oc2c1 32126973 NYEUNBWMLJCVIQ-UHFFFAOYSA-N 396.472 4.036 0 40 GIAB CCn1cc(CN2CCC[C@H](c3ccc(Nc4ncccc4C)cn3)C2)c(C)n1 72353360 YAQXWWISDPGPTA-IBGZPJMESA-N 390.535 4.433 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)CCC(=O)c1ccccc1 40107144 IFGXXQCSQUSYHR-IBGZPJMESA-N 378.516 4.340 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226092415 YJMFNIIJJYEEHE-MDWZMJQESA-N 377.444 4.444 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCN(c2ccc(F)cc2)CC1 48255584 SGKRKSSFIVOECU-UHFFFAOYSA-N 398.482 4.083 0 40 GIAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223484292 PCDRBLUYPGATJH-OAQYLSRUSA-N 384.495 4.468 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 226077322 XGSWUYDZIAKHAF-YVJBSZDSSA-N 387.483 4.099 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222917829 CWCTZLPKNBHONO-CQSZACIVSA-N 393.314 4.089 0 40 GIAB O=c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cn1Cc1cccc(F)c1 49007420 MZJUCJQPGAYAQU-UHFFFAOYSA-N 381.794 4.406 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224668511 HOUFCAXNGNTXNQ-IBGZPJMESA-N 398.572 4.172 0 40 GIAB CCOc1ccccc1CCCNC(=S)Nc1cc(C(=O)OC)ccc1C 225396343 DLAFNDYBFFDRJM-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224225769 ZZKFUJSUFNYVDE-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB CSc1cccc(N2C[C@H](C(=O)Nc3nc4c(C)cccc4s3)CC2=O)c1 40160269 NUWDLSXOEXXJDG-CYBMUJFWSA-N 397.525 4.318 0 40 GIAB CCC(CC)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 224064026 LGJSETPTRQEUBR-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222977500 JNWRZZBDVCPBPG-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1 224901579 LCHNUQVMIWXNNG-UHFFFAOYSA-N 392.927 4.057 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2ccc(Cl)cc2)Oc2ccccc2N1CC1CC1 96111802 FAYOTAHGKADZLY-ICSRJNTNSA-N 382.891 4.119 0 40 GIAB biogenic,in-vitro Cc1c(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)oc2ccccc12 96194425 QDZBPGFTSIELKW-UHFFFAOYSA-N 378.461 4.496 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21 96053047 AQNBMEZRNRDBLU-HXUWFJFHSA-N 391.559 4.361 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12 96155266 QPKGCHVVQZRWHG-DYESRHJHSA-N 399.498 4.496 0 40 GIAB CC(C)CCN1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 514289258 GVAPKEUQNVDQJQ-WPFOTENUSA-N 398.522 4.168 0 40 GIAB biogenic,in-vitro C[C@H](C(=O)Nc1ccccc1Cc1ccccc1)N1CCC2(CCOCC2)CC1 585081349 JNNGFWMVSCPQSH-HXUWFJFHSA-N 392.543 4.497 0 40 GIAB Cc1ncc(CN2CCC([C@H]3CCCCCN3C(=O)c3ccccc3)CC2)o1 585123936 QSBCFYKSFKDNQF-JOCHJYFZSA-N 381.520 4.280 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@H]2CCCCN2Cc2ccncc2C)n1 257299843 RRVGHAAVNDRCQY-HXUWFJFHSA-N 377.492 4.487 0 40 GIAB CC[C@H](CO)NC(=O)C1(Cc2ccc(-c3cc(C)cc(C)c3)cc2)CCOCC1 257344035 ZVMMDSJREUSTHU-HSZRJFAPSA-N 395.543 4.197 0 40 GIAB O=C(CC1CCCC1)N1CCO[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257220624 DLMPBCXPHFSTEZ-LJQANCHMSA-N 388.895 4.399 0 40 GIAB CC(C)c1c(NC(=O)[C@@H]2CCO[C@H]2c2ccncc2)cnn1-c1ccccc1 651880923 MFVUJONOXCGWOF-NQIIRXRSSA-N 376.460 4.107 0 40 GIAB CCN(C(=O)Cc1cnccc1C)[C@H](c1cccnc1)c1ccc(F)c(C)c1 585102491 KVYRVWOJJZXVLV-QHCPKHFHSA-N 377.463 4.413 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(COc2cccc(Cl)c2)n1 585265423 MFBFKPGMVYVSLP-UHFFFAOYSA-N 397.862 4.086 0 40 GIAB C[C@@H]1CCCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)C1 5451653 QXUBCDXXWSULFM-MRXNPFEDSA-N 376.456 4.130 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2C)c(C)c1 5985577 UCUNSGVHRYQIOP-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccc(CN2Cc3ccccc3OC3(CCC(CO)CC3)C2)cc1C 12126503 JQSMUOMEBMCVJS-UHFFFAOYSA-N 381.516 4.320 0 40 GIAB COc1ccc(Cl)cc1N1C[C@H](c2nc(-c3ccccc3F)no2)CC1=O 12416203 METBTMOANKGZPA-LLVKDONJSA-N 387.798 4.058 0 40 GIAB CCn1nccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 12547506 WUGZOPILGUXSII-UHFFFAOYSA-N 377.473 4.324 0 40 GIAB Cc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)nc(C(C)C)n1 14014557 LFEHPFCWFNRSCB-UHFFFAOYSA-N 396.579 4.164 0 40 GIAB CCc1nn2c(C)c(C(=O)N3CCCCC3)nnc2c1-c1cccc2ccccc12 14607694 IGHZGQSDLDSSQC-UHFFFAOYSA-N 399.498 4.441 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1 16594329 UBJOTTXAKAJINM-INIZCTEOSA-N 389.499 4.312 0 40 GIAB COc1ccc(CN2CC[C@@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)cc1OC 19212112 IMKFNCKGSBDQNC-LJQANCHMSA-N 377.488 4.392 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CCC2)C1 19591032 SJHFAAPXYCFERR-HSZRJFAPSA-N 396.556 4.113 0 40 GIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1ccc(Cl)cn1 9883341 GPPBLXDTKFFOEM-UHFFFAOYSA-N 398.797 4.428 0 40 GIAB Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccc(Br)o2)c1 4120340 IPXLSTBKFRGRPA-UHFFFAOYSA-N 393.306 4.404 0 40 GIAB COc1cccc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)c1 23142616 GDRVQRSOSDPPAK-SFHVURJKSA-N 388.471 4.007 0 40 GIAB Cc1nc2ccc(C(=O)NC[C@@H]3CCCN3c3nc4ccccc4o3)cc2s1 206773594 QILWLEVFEUNMJS-HNNXBMFYSA-N 392.484 4.145 0 40 GIAB Cc1nc2ccccc2n1Cc1ccc(C(=O)NCCc2ccc(F)cc2)o1 35597059 LJACEYYJCCZOCZ-UHFFFAOYSA-N 377.419 4.098 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCS[C@H](c2ccccc2F)CC1 219075747 RPRTYOXSNFDSOU-NRFANRHFSA-N 395.503 4.391 0 40 GIAB COc1ccccc1-c1nc([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)no1 44421988 GQDPUIAUAFGNKD-LLVKDONJSA-N 387.798 4.058 0 40 GIAB CCCCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 13578970 SAMBDLJWCRHJIL-SFHVURJKSA-N 382.485 4.240 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1Br 826622 ZVDGAPOEPYPYIT-ZROIWOOFSA-N 392.636 4.456 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(F)c2)cc1 1324670 FAHRKIQWVZFTJA-UHFFFAOYSA-N 390.480 4.031 0 40 GIAB COC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1 1452553 WRGANZZUOWKHPN-OAHLLOKOSA-N 386.757 4.336 0 40 GIAB O=C1[C@@H](Cc2ccccc2)C(=O)N2c3ccccc3C=C[C@@H]2N1c1ccccc1 1591654 HELUUHQYJVWQKD-FYYLOGMGSA-N 380.447 4.278 0 40 GIAB COc1ccccc1[C@@H](O)[P@@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2193819 FKVLVEHBZUCXMZ-FNZWTVRRSA-N 377.421 4.028 0 40 GIAB CC(C)[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2310125 MEHZYXKTWSILRL-JOCHJYFZSA-N 392.499 4.357 0 40 GIAB COc1cccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCCO3)c2ccccc2)c1 3303730 JYQZDDHTZDRPBS-QFIPXVFZSA-N 390.439 4.258 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccco1 3334436 DEJRQMAIVDQXEI-FNORWQNLSA-N 386.757 4.062 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1 3341592 SUDRGDUBEYZDMG-UHFFFAOYSA-N 398.418 4.251 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)O[C@@H]1CCOC1=O 3460239 KDTRNQWGQIXSBZ-QGZVFWFLSA-N 381.815 4.336 0 40 GIAB COc1ccc(-c2nnc(S[C@H]3CCCC3=O)n2CCc2ccccc2)cc1 3562101 OSMNLFRROFDAOQ-FQEVSTJZSA-N 393.512 4.410 0 40 GIAB CCCCOc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1OC 4026641 NUFCKCSPRMSRNO-RBUKOAKNSA-N 375.509 4.295 0 40 GIAB biogenic CCCC[C@@H](C)Cn1c(S[C@@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1 4338804 VDQPXRWSSVMKNE-OLZOCXBDSA-N 380.945 4.391 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cccc(OC)c3OC)sc2C)cc1 4479363 JEZCVXLWNIOOQE-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O 4599933 LFDVIMUTWHRUEY-VCHYOVAHSA-N 391.452 4.151 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)[C@@H]1C 4767211 FMFJNFIDEHMIKY-IQJOONFLSA-N 393.698 4.140 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1OC 4778449 LCDOSHLUBRYSKX-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 4933055 FGBPGFIEDIZWRA-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)c3cc(=O)[nH]c4ccccc34)cs2)cc1 5622024 ZQTWUGSCDMNCRP-UHFFFAOYSA-N 391.452 4.394 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Cl 6305012 RLUZXPUODOVWGN-UHFFFAOYSA-N 394.214 4.354 0 40 GIAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)c1 7006754 SBZJOVIPDALIJK-UHFFFAOYSA-N 395.509 4.358 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)Oc2ccc(F)cc2Br)c1 7058644 PZHHYPSZTPNJSB-FPYGCLRLSA-N 381.197 4.224 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1F 7361023 YUAHQIYTTLMRCA-UHFFFAOYSA-N 387.432 4.214 0 40 GIAB Cc1[nH]c(C(=O)Nc2cccc(Br)c2)c(C)c1C(=O)OC(C)C 7400070 NPBMFWQQGDQXBH-UHFFFAOYSA-N 379.254 4.212 0 40 GIAB C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(Cl)cc1Cl 7407716 JXNOFRIXTVXRKS-NSHDSACASA-N 386.300 4.029 0 40 GIAB CCCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 7605432 BBIKZOBHTKALAH-UHFFFAOYSA-N 379.791 4.425 0 40 GIAB CN(Cc1ccsc1)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21 8068881 SLMRHBABSLCZTE-UHFFFAOYSA-N 393.464 4.188 0 40 GIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1nc2ccccc2o1 8185233 ZOIQGKUDGDOOOV-XMMPIXPASA-N 397.434 4.018 0 40 GIAB O=C(NCc1ccccc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 8476841 KHUIMGPJHOUZOG-UHFFFAOYSA-N 390.393 4.143 0 40 GIAB CCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 8583050 RDZNBTXCPGUFAX-UHFFFAOYSA-N 393.834 4.389 0 40 GIAB CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1 9035888 BTWQUBIHOBGVET-UHFFFAOYSA-N 390.405 4.498 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1F 11093990 UQZXMLLEAVAFMV-VFNWGFHPSA-N 386.467 4.219 0 40 GIAB O=C(CCCn1nc(-c2ccco2)ccc1=O)Nc1cc(Cl)cc(Cl)c1 11695848 XFCZCHNKNUXOEO-UHFFFAOYSA-N 392.242 4.229 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)c3cc(C)n(C)c3C)o2)cc1C 12266766 NGFDKXUMKWIYTC-UHFFFAOYSA-N 394.471 4.272 0 40 GIAB Cc1cccc(COC(=O)c2nnn(-c3ccc(Br)cc3)c2C)c1 12415550 PXOJWXHMQIOWOJ-UHFFFAOYSA-N 386.249 4.004 0 40 GIAB Cc1cc(CNC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1F 12759691 JMEVWIFSCUXGIB-NRFANRHFSA-N 386.467 4.492 0 40 GIAB O=C(NCc1ccccc1OC(F)F)c1cc(C2CC2)nn1-c1ccccc1 12768979 SCOOUOMOLTUCTC-UHFFFAOYSA-N 383.398 4.281 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1F 12843631 QTIAJVRRIPJYOU-UHFFFAOYSA-N 385.460 4.225 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1ccccc1 12989840 IQOUHCNSKARJBZ-QFIPXVFZSA-N 376.500 4.034 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 12996993 LBCVJFLULPIICS-MRXNPFEDSA-N 392.503 4.117 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1)c1cccs1 15183224 QRWNHIMWGVMKHO-CQSZACIVSA-N 375.465 4.120 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H](C)n2c(C)nc3ccccc32)c(OC)c1 19286644 PMJUEGVCEFEMJS-MGPUTAFESA-N 393.487 4.287 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)NCC(C)C)C1 19498464 XEDWHBPHDYQGHW-VWLOTQADSA-N 392.543 4.297 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccncc2)C1 19591343 SXUIWUAXGMHBGE-SANMLTNESA-N 399.538 4.320 0 40 GIAB CCSc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 20107462 YUMCBYZBKJQVGF-UHFFFAOYSA-N 384.910 4.076 0 40 GIAB O=C(COc1ccccc1F)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20144613 BNESWGRFVSIHNH-UHFFFAOYSA-N 375.783 4.249 0 40 GIAB Cc1ccc([C@](O)(CCNC(=O)N[C@@H](c2ccccc2)C2CC2)C(F)(F)F)o1 23143530 AVKQCEXAMMNHGC-PKOBYXMFSA-N 396.409 4.179 0 40 GIAB CNc1nc(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccccc12 24599174 BBDBKGMFPNGAKY-KGLIPLIRSA-N 378.501 4.130 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cnc2ccccc2c1 25060447 MHEFEBKBGWKTPC-LJQANCHMSA-N 381.863 4.281 0 40 GIAB CCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2cccc3cc(C)cnc23)cc1 26112770 JWOHMPJSEOFVEZ-FQEVSTJZSA-N 396.512 4.468 0 40 GIAB CSc1ncc(C(=O)N(C)c2nc3ccccc3s2)n1-c1ccccc1 26964267 NSLDTTJQCQOZOR-UHFFFAOYSA-N 380.498 4.481 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)ccc2o1 27013764 YEOFXZSCSUKGAR-UHFFFAOYSA-N 393.830 4.252 0 40 GIAB CC(C)CN1C[C@H](C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)CC1=O 29786720 OVOHGPFUTRZNFF-XXBNENTESA-N 390.483 4.143 0 40 GIAB O=C(c1cccc(OCc2cccs2)c1)N1CCN(c2ccccc2)CC1 32641846 NSDHIGZKYRMXAZ-UHFFFAOYSA-N 378.497 4.290 0 40 GIAB CC(C)(C)NC(=O)CC1(C(=O)Nc2ccc(Br)cc2F)CCCC1 32743689 VCTJTLVNWCHBJN-UHFFFAOYSA-N 399.304 4.392 0 40 GIAB COc1cccc(-c2noc(C[S@@](=O)Cc3ccc(C(C)(C)C)cc3)n2)c1 32801240 GXRGTBVGJFWTNA-HHHXNRCGSA-N 384.501 4.492 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)c3cnn4cccnc34)sc2C)cc1 32908840 ZZIWHWXPXNFRSR-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)cc1 35325439 IEFXVMDKRLQZNK-INIZCTEOSA-N 387.361 4.374 0 40 GIAB O=C(O)c1cc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)ccc1O 35648249 PNZFNGDFIYHZCU-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1C)n1ccc(C(=O)Nc2ccccc2C)n1 36617843 AKHVGCPNFUTXIF-FQEVSTJZSA-N 376.460 4.342 0 40 GIAB COc1ccc(CNC(=O)Nc2nc3ccc(SC)cc3s2)cc1OC 38671460 GPZBLZJKARCIKM-UHFFFAOYSA-N 389.502 4.357 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 44899788 ATDCVCRHGSJFSB-SFHVURJKSA-N 386.923 4.381 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(F)cc2F)c1 49544482 YTXRKVAYLFZJIB-CQSZACIVSA-N 385.370 4.291 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3c2c(C)nn3C)ccc1OC1CCCC1 49544933 STNLYKALLNZMLM-IBGZPJMESA-N 387.505 4.483 0 40 GIAB O=C(CNc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57697425 RSBNMBGTVKYLIZ-GOSISDBHSA-N 386.879 4.277 0 40 GIAB O=C(c1cnc(-c2ccccc2)nc1)N1CCCc2cccc(OC(F)F)c21 67868492 JXYRYHNVWMQRJC-UHFFFAOYSA-N 381.382 4.338 0 40 GIAB C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Nc1ccccc1N1CCCC1 72313541 YZOAAUFGMJKXPA-LJQANCHMSA-N 378.520 4.025 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccccc2)C1 72344783 FNFCFXKZBPRWKP-OAQYLSRUSA-N 388.515 4.062 0 40 GIAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)NCC(F)F)sc2ccccc12 72370781 HZCOZFWHJONKOV-CQSZACIVSA-N 394.487 4.230 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)c3c[nH]c4nccc(Cl)c34)CC2)cc1 95445133 SMQRPBOWEFGBJQ-UHFFFAOYSA-N 381.863 4.260 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)N1CCC(Oc2ccccn2)CC1 96024668 FNNJYWPKRUQPDQ-UHFFFAOYSA-N 376.456 4.317 0 40 GIAB O=C(Nc1ccccc1)N1C[C@@H]2[C@@H](C1)CN2Cc1ccc(C(F)(F)F)cc1 96080588 OLHPGDQMWKWTJM-CRAIPNDOSA-N 375.394 4.054 0 40 GIAB Cc1c(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)oc2ccccc12 96194405 DURSVMFXPLNQIB-UHFFFAOYSA-N 390.424 4.346 0 40 GIAB C/C(=C\C(=O)Nc1ccccc1NS(C)(=O)=O)C12CC3CC(CC(C3)C1)C2 96311076 KBJOOKSDUCKSDE-VGOFMYFVSA-N 388.533 4.159 0 40 GIAB CCS(=O)(=O)[C@](C)(Br)C(=O)c1ccc(-c2ccccc2)cc1 96518626 MRMFCICYTZTIJC-KRWDZBQOSA-N 381.291 4.082 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1)c1ccc(Cl)cc1 98212895 JKTUECVWPJMINF-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB C[C@]12C[C@@H](NC(=O)N1c1cccc(C(=O)NC3CCCC3)c1)c1ccccc1O2 101172761 AAHQAAWCQRVIKP-XXBNENTESA-N 391.471 4.129 0 40 GIAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)NC(c1ccccc1)c1ccccc1 102163282 MTHHORIDUYEGIH-DZFGPLHGSA-N 377.484 4.262 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 108339392 LSWCMYWBNXNRKN-SJLPKXTDSA-N 390.270 4.134 0 40 GIAB Cc1ccc(N(C)C(=O)c2nnn(-c3ccc(OC(F)F)cc3)c2C)c(C)c1 108699234 LSXQSHXNMDUJGU-UHFFFAOYSA-N 386.402 4.071 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 205622810 DJCAFHIOZFVMJF-RGEXLXHISA-N 392.480 4.475 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(-n2ccnc2)cc1 216280514 UIBHZXKRMCGOMQ-QGZVFWFLSA-N 377.488 4.254 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)n2)cc1 219304459 ARFMCEOFXXANQH-GOSISDBHSA-N 393.487 4.396 0 40 GIAB CC[C@H](NC(=O)c1cc2ccccc2cc1OC)c1ccc(S(C)(=O)=O)cc1 219395013 MITUVKFWTCTLHI-FQEVSTJZSA-N 397.496 4.133 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222867067 ZMVWBNORZDWISJ-QGZVFWFLSA-N 384.495 4.090 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224225994 YTZLSRGEMPGFGL-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB CCOc1ccc(C(=O)NCc2ccco2)cc1COc1ccc(OC)cc1 224596691 JFKIHXXNQUKCTN-UHFFFAOYSA-N 381.428 4.196 0 40 GIAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1ccccc1Cl 225240431 ATIIJYHAIDHVPX-NTEUORMPSA-N 393.921 4.048 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1 225703541 WFFGQELZGDQWNW-SFHVURJKSA-N 384.501 4.154 0 40 GIAB Cn1ccc2cc([C@H](O)CNC(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 252479885 BONFXIPYNKWJNU-QGZVFWFLSA-N 377.366 4.052 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257255677 KILRHGYQWMPCJP-KRWDZBQOSA-N 376.884 4.397 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cccc2ccccc12 408572258 HQLTXIKQXZFGHM-UHFFFAOYSA-N 378.482 4.280 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3cc(C)ccc3C)c(=S)o2)cc1 409155137 CBHJIVOEOQEPJS-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1 409382908 XPYHMAUPTHQAQG-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(C)C)ccc1Cl 409411004 SDRBNLQTSFMFNN-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccccc1)c1cn(CC(C)C)c3cccc(c13)N2 524730828 YRUUDQPYSPLAJD-JOCHJYFZSA-N 399.494 4.498 0 40 GIAB biogenic COc1ccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)[nH]c2c1 575616167 XMPFAVLDANFAGP-UHFFFAOYSA-N 394.500 4.148 0 40 GIAB Cc1cc(O[C@@H]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)nc(C)n1 585147497 WLROIEYZIBNKMH-LJQANCHMSA-N 399.922 4.239 0 40 GIAB CC(C)n1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)n1 1615159466 UZKXGBYFKQGKGC-PMACEKPBSA-N 384.499 4.265 0 40 GIAB Cc1cnn(CCN2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)c1 1888930379 JCLZUISANIBXJW-UHFFFAOYSA-N 398.514 4.076 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1C[C@H](O)COc1ccc2ccccc2c1 11425254 ODOWHZMAPKOSLK-HNNXBMFYSA-N 397.780 4.114 0 40 GIAB COc1ccc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1OC 715692 LZWNRXUCIBCZJI-UHFFFAOYSA-N 393.468 4.183 0 40 GIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCCC[C@H]3C)n12 877138 VAOPPVASNUJBGI-OAHLLOKOSA-N 382.533 4.246 0 40 GIAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 1003952 FVBJAUOJBYGAGZ-UHFFFAOYSA-N 380.488 4.383 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 1368681 JRIYQJPKMFZPAG-GASCZTMLSA-N 384.549 4.118 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(C)=O)nn21 2416141 CFFGGGXDFXBYLT-IRXDYDNUSA-N 397.866 4.045 0 40 GIAB CCCNC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3317504 IEBNXKLJRYCMKI-UHFFFAOYSA-N 382.847 4.238 0 40 GIAB CSc1cccc(NC(=O)[C@@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)c1 20732776 MXYJEUUKXQXWFU-KRWDZBQOSA-N 378.457 4.444 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3ccc(C)c(C)c3)no2)cc1 32623653 JZMLCTXDHFGBOZ-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NS(=O)(=O)/C=C/c2ccccc2)C1 32632060 ILPSRNORGCYSTH-QSRVBCGDSA-N 398.528 4.217 0 40 GIAB COc1cccc(C[C@H]2SC(=O)N(c3ccccc3Cl)C2=O)c1OC 8168950 WLUGVJSCRRJTKN-OAHLLOKOSA-N 377.849 4.168 0 40 GIAB CC(C)c1ccc(CCNC(=O)N[C@H](c2ccccc2F)c2nccn2C)cc1 32802438 QDTHPYXJYXIRLV-OAQYLSRUSA-N 394.494 4.314 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)n1 29805274 GAMXFSPPKKZCQT-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB COc1ccc([C@@H](NCc2nc(-c3ccco3)no2)c2ccc(F)cc2)cc1 58168272 IEZZGTXKYHIESQ-FQEVSTJZSA-N 379.391 4.357 0 40 GIAB Cc1c(CNC(=O)c2sc3cc(OC(F)F)ccc3c2Cl)cnn1C 2794623 VMIWSMIDGMNXLR-UHFFFAOYSA-N 385.823 4.128 0 40 GIAB Cc1ccc(-c2nc(-c3ccccc3OCC(=O)N3CCC[C@H](C)C3)no2)cc1 33325240 VLDFNBHKYHOZFG-KRWDZBQOSA-N 391.471 4.349 0 40 GIAB COc1cccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)c1 798312 JSPMYSHGBLALPD-UHFFFAOYSA-N 394.452 4.140 0 40 GIAB FC(F)Oc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1 22786186 HJXKCGBEZZREMT-UHFFFAOYSA-N 386.192 4.069 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)c1 8074035 BJRYYXIPBOFVLG-UHFFFAOYSA-N 381.432 4.094 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1CNC[C@@H](c1cccs1)N1CCCC1 23257832 JSKJSVDGSRABIH-KRWDZBQOSA-N 380.989 4.489 0 40 GIAB Cc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1N1CCCC1=O 12583316 PZYPUEBFPNSDKK-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB CCn1cc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)c2ccccc21 12535485 BUJRMWMWAPOFIO-HXUWFJFHSA-N 376.435 4.053 0 40 GIAB COc1ccccc1Nc1nc(N)nc(CSc2ccc(F)c(Cl)c2)n1 16670227 BBFZSJJHGGLFSP-UHFFFAOYSA-N 391.859 4.291 0 40 GIAB COc1ccc(-c2c(C(C)C)nc3nc(-c4ccccc4)nn3c2N)cc1OC 20638520 ZAZFLICLRJEQPV-UHFFFAOYSA-N 389.459 4.181 0 40 GIAB COc1cccc(N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)c1 24576556 COWIETXSTPCACE-UHFFFAOYSA-N 383.250 4.104 0 40 GIAB O=C(Cc1csc(NC(=O)c2cccs2)n1)NC1CCCCCCC1 12687900 QKYLDACIJREYNH-UHFFFAOYSA-N 377.535 4.229 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1OC 10898997 ZDFJGLMPTVOXID-UHFFFAOYSA-N 382.504 4.356 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)on1 11009942 LVTLNYLHFNFXTD-VIFPVBQESA-N 382.367 4.064 0 40 GIAB COC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)OC(C)(C)C)C1 77010451 DBCDAUQMWPPZIP-HSZRJFAPSA-N 396.487 4.091 0 40 GIAB COc1cccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccccc2)c1 28527966 NXLRNZNQMDKVAO-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB COc1ccccc1N1CCn2c(nc3cc(NC(=O)CC(C)C)ccc32)C1 13691262 ZRXYBKMKLIJMIG-UHFFFAOYSA-N 378.476 4.050 0 40 GIAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409191395 GLZGKEFIPDHVPJ-LZYBPNLTSA-N 377.227 4.095 0 40 GIAB Cc1ccc2c(CSc3nnc(-c4ccccc4)n3C)cc(=O)oc2c1C 6140136 CYBLAEHMCIYBIN-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 4385084 IGZVEEATQQLWTM-GFCCVEGCSA-N 393.270 4.302 0 40 GIAB O=c1cc(CSc2nnc(-c3cccnc3)o2)c2cc3c(cc2o1)CCC3 5213915 BCTNVZRVPYURNW-UHFFFAOYSA-N 377.425 4.019 0 40 GIAB COc1ccc(-c2ccc(OC(=O)c3ccccc3Br)nn2)cc1 408530926 SKTAPDLLVYTLMW-UHFFFAOYSA-N 385.217 4.134 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCc1ccc(Br)cc1F 4405999 MPDCXSRCSGECCY-UHFFFAOYSA-N 378.270 4.458 0 40 GIAB CCCCn1nc(C(=O)Nc2cc(Cl)ccc2OC)c2ccccc2c1=O 6429960 KTINYJLTQXBNLJ-UHFFFAOYSA-N 385.851 4.111 0 40 GIAB COc1ccccc1NC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1 14201570 MNTWVRCJGUZBQM-UHFFFAOYSA-N 387.501 4.037 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C 5499611 BYQBAFBTXUJOLG-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB COc1ccc(CNC(=O)C[C@H](C)CC(=O)Nc2ccc(C(C)C)cc2)cc1 4699079 JGPKYXFBOOHIRG-KRWDZBQOSA-N 382.504 4.490 0 40 GIAB CCOC(=O)Cc1csc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 6612782 ZUHSAVUQTMZYEX-GFCCVEGCSA-N 388.514 4.402 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 14574312 XEGVPWWLCQQEPD-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4816597 KUOADCQGHDAPKE-VQTJNVASSA-N 376.435 4.203 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409209516 CBZZVDBOAZPFLE-PBJWJZLWSA-N 388.272 4.371 0 40 GIAB Cc1cccc(/C=C(/C(=O)N2CCCC2)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 5903329 WIKMAGDYNZDNPA-SFQUDFHCSA-N 393.512 4.073 0 40 GIAB CCOc1ccccc1NC(=O)c1cc(OC)c(Br)c(OC)c1 15582158 MBMAMEYWXMSLBD-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cnc3ccccc3n2)cc1 7363754 XQGLSLCILBDZNC-JOCHJYFZSA-N 382.423 4.410 0 40 GIAB CCNc1nnc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)s1 18662863 ZOTSDQMVZQBTJU-UHFFFAOYSA-N 396.847 4.373 0 40 GIAB CN(Cc1ccnn1C)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 28229230 YQUOKIMTNGPOCY-UHFFFAOYSA-N 381.476 4.162 0 40 GIAB Cn1cc(-c2ncc(C(=O)N[C@H]3C[C@H]3c3cccc(Cl)c3Cl)s2)cn1 71899825 KDTHCXCIKDCMPB-AAEUAGOBSA-N 393.299 4.136 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@@H]3c3ccc(OC)cc3)sc2c1 19927508 DFJJCXKWGDILCC-GOSISDBHSA-N 386.498 4.482 0 40 GIAB CC(C)c1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1 22273252 OBVPEKUWJCHOAG-UHFFFAOYSA-N 396.512 4.368 0 40 GIAB Cc1nc(-c2cc3c(s2)CCN(C(=O)CC[C@@H]2CC[C@@H](C)O2)C3)cs1 95459279 JJZFUYNBDXSMIH-DOMZBBRYSA-N 376.547 4.412 0 40 GIAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)OCC)c3ccccc23)C1=O 409138866 JBARQAJZBHXJNV-BOPFTXTBSA-N 386.473 4.041 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 20144329 GERNZSQLYMVHQQ-UHFFFAOYSA-N 398.242 4.335 0 40 GIAB Cn1c(SCc2cc(=O)c3cccc(Cl)c3[nH]2)nnc1-c1ccccc1 21099045 VOFDQSXHXRFCIR-UHFFFAOYSA-N 382.876 4.269 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(CC5CC5)C4)nn3c2)c1OC 306129412 ICFBBGXGEFOIKR-SFHVURJKSA-N 392.503 4.003 0 40 GIAB COc1ccc(NC2(c3nnnn3-c3ccc(Cl)cc3)CCCC2)cc1OC 35622231 QRYDIVKWNCPXIP-UHFFFAOYSA-N 399.882 4.214 0 40 GIAB Cc1ccc(-c2noc(CN3C(=O)COc4cc(C(C)(C)C)ccc43)n2)cc1 38651946 VWJMZLJKVUMUGS-UHFFFAOYSA-N 377.444 4.268 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cccc4ccccc34)n2)c1 219048464 WIWVJJCJTIXKFA-INIZCTEOSA-N 387.439 4.282 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(N3CCCC3=O)c2)cc1 219213919 RIVSXQRYXNNOLH-NRFANRHFSA-N 380.488 4.339 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)CC1 45585054 QQKNZHJFJUYYAO-IBGZPJMESA-N 396.531 4.243 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224095346 OKLUOKPJKVLOOS-HXUWFJFHSA-N 384.545 4.112 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223424552 SQZOBHNLZCFPPA-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCCc2cccc(Br)c2)C1 89212704 CSHJYYSHANKJGI-INIZCTEOSA-N 397.357 4.228 0 40 GIAB Cc1ccc(Cn2ccc3c(cnc4c(-c5ccc(F)cc5)cnn43)c2=O)cc1 40396556 IEECCDWPWDNOFT-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(Br)c(C)c2)cc1 224985521 HHZRETSSVKJHLR-UHFFFAOYSA-N 386.336 4.305 0 40 GIAB COc1cccc(Nc2c(C(=O)N3CCCCC3)cnc3nc(C)ccc23)c1 49004669 UKJWURUUPWURJZ-UHFFFAOYSA-N 376.460 4.317 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(C)c(Cl)c1 224165195 BCVIFHUWCDNPMG-IBGZPJMESA-N 377.868 4.010 0 40 GIAB O=C(NCc1ccc(Cl)cc1)Nc1cc2c(cc1Br)OCCO2 43456121 ZDCXFNGFLSBBFH-UHFFFAOYSA-N 397.656 4.195 0 40 GIAB CCOc1cc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1Cl 41095696 VAWFYOFPFWOHDH-UHFFFAOYSA-N 381.668 4.241 0 40 GIAB CC(C)Oc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225440777 CZFMDLIRIFYDBX-QNGOZBTKSA-N 390.439 4.476 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2ccccc2F)CC1 223013061 VHPKWROUAGXZEY-HXUWFJFHSA-N 390.886 4.294 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)c1 95482334 UVKIBEMFIHQQBD-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB COc1cccc(CC(=O)N2Cc3ccccc3C3(CCN(C(C)C)CC3)C2)c1 96242412 YXMAHBRAFCLAAC-UHFFFAOYSA-N 392.543 4.022 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCC[C@H]3C)cc2)CCC[C@@H](C)C1 260814470 IWICYXUBRAQMIB-DNVFCKCGSA-N 388.552 4.474 0 40 GIAB CCN(C(=O)N1CCC(C(=O)N2C[C@H]3CC[C@H]2c2ccccc23)CC1)C(C)C 606443482 WEBNGXOMVNBMGV-NQIIRXRSSA-N 383.536 4.010 0 40 GIAB CCc1sc(C(=O)Nc2ccc(Cl)c(CN3CCOCC3)c2)cc1C 622577670 UWOIBQGWQXFPNS-UHFFFAOYSA-N 378.925 4.357 0 40 GIAB C[C@H](NCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc2ccccc12 57289974 GKFXMGXHIPAKBQ-KRWDZBQOSA-N 387.483 4.256 0 40 GIAB Cc1sc(CNC(=O)N[C@@H](C)Cc2ccc(O)cc2)nc1-c1ccccc1 56771434 YGTDTFPOKQDTPY-AWEZNQCLSA-N 381.501 4.255 0 40 GIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1 1096036 PSHUOQQHIUXJNZ-VQHVLOKHSA-N 389.908 4.450 0 40 GIAB COc1ccc([C@H](NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1 867402 QHUZYYMRLOAKCM-BWSGXRDBSA-N 393.439 4.224 0 40 GIAB CCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C(CC)CC)cc1 5642665 UGBBCJNICAXTAU-QGZVFWFLSA-N 375.494 4.123 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H]2Nc3ccccc3C(=O)O2)cc1 5889170 IWNWIXKCLATLEJ-HXUWFJFHSA-N 394.452 4.077 0 40 GIAB COC[C@@H](C)n1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O 14167367 MJYRUDXBYNTFSX-OAHLLOKOSA-N 384.501 4.213 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccccc2N2CCCC2)c1 18839517 MPFJGOUZKPPIKI-UHFFFAOYSA-N 375.266 4.310 0 40 GIAB O=C1[C@H](C2CCN(Cc3ccccn3)CC2)CCCCN1Cc1ccccc1 19703740 XFEDFQIBRWPRBI-QHCPKHFHSA-N 377.532 4.123 0 40 GIAB Cc1cccc(COc2ccc(CNC(=O)c3cc4ccccc4c(=O)[nH]3)cc2)c1 29346109 FVGBENQYUHAJNP-UHFFFAOYSA-N 398.462 4.346 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N(C)Cc3c(F)cccc3Cl)n2)cc1 32777978 OCLFRXMILMBUGI-UHFFFAOYSA-N 387.842 4.429 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1cccc(F)c1 1329392 LYGGJISJIVGGTI-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB COc1cc(OC)cc(C2=NC3(CCCC3)N(C(=O)c3ccccc3)C2=S)c1 4891880 UGPPYIGCEUPODJ-UHFFFAOYSA-N 394.496 4.247 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)c1 5136226 XCTFZQKBPGHGAY-UHFFFAOYSA-N 390.439 4.199 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 5269646 YYRUZJCFORZNKU-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB CCCCOc1cccc(C(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)c1 5372447 URMQZINOPHJYOW-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)NCc1ccccn1 16850103 MBMOZDWZSGXLDB-UHFFFAOYSA-N 392.406 4.159 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22853923 LDJNMJUIQVWPEF-IIYDPXPESA-N 388.512 4.265 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cc(-c3ccsc3)cs2)cc1F 1775972015 SFHUJZPUJUZPDC-UHFFFAOYSA-N 383.491 4.103 0 40 GIAB O=C(CCSc1ccccc1)N(CCc1cccs1)C1CCOCC1 206676719 YZZNDEYAHGRTNK-UHFFFAOYSA-N 375.559 4.481 0 40 GIAB O=C(O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1 115687199 VAPSIFRSLMPRGW-UHFFFAOYSA-N 399.275 4.166 0 40 GIAB Cc1sc2nc([C@@H](C)N[C@@H](C)c3ccc(-n4ccnc4)cc3)[nH]c(=O)c2c1C 23873328 OPNKHZPGILHODS-UONOGXRCSA-N 393.516 4.199 0 40 GIAB COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@H](C)[C@H](C)C2 31169950 PDDXWOMYBJCSQB-NWDGAFQWSA-N 386.444 4.185 0 40 GIAB biogenic,in-vitro O=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccc(F)cc1)C1CCCC1 40117503 FNTFQKXRIYIEBT-IBGZPJMESA-N 399.491 4.035 0 40 GIAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CC(C)C)c(=N)c32)cc1 100512613 YGZSEDXWMNIVHF-LJQANCHMSA-N 377.444 4.019 0 40 GIAB COc1cccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)c1 100892723 OLMBXZNQHWGSCD-QGZVFWFLSA-N 383.249 4.105 0 40 GIAB Cn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nnc1-c1ccccc1O 1068846 ZVUBQXYHXFLRFE-UHFFFAOYSA-N 381.501 4.460 0 40 GIAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCC4)c23)C1 1377279 CFRVEWLTOFDTTG-GFCCVEGCSA-N 387.574 4.408 0 40 GIAB CC[C@@H](C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O 3507338 BMEUXWYOZKHVRX-CQSZACIVSA-N 382.485 4.446 0 40 GIAB CC[C@@H]1CCc2sc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1 4801170 NTHQJSNNBWLOTD-UONOGXRCSA-N 387.501 4.456 0 40 GIAB Cc1c(/C=C/c2cc[n+](C)cc2)c2ccccc2n1CC(=O)N1CCC(C)CC1 4932949 AVLBQASCYKDGCR-UHFFFAOYSA-N 388.535 4.203 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)n1c(=O)oc2ccccc21 32888242 KXRGXQGSSSPEEJ-NEPJUHHUSA-N 378.350 4.052 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2)n1 8476933 BQALKHMITSGMAA-UHFFFAOYSA-N 399.292 4.145 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)cs2)cc1C 11967718 KCHZVTRLZVRSHM-CYBMUJFWSA-N 393.468 4.399 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccc(F)cc2)ns1 11913913 WEBOLAWJOFHREA-UHFFFAOYSA-N 377.828 4.324 0 40 GIAB O=c1c(Cl)c(Oc2cccc(F)c2)cnn1-c1ccc(C(F)(F)F)cn1 52712704 FHEKDLLMDFODOU-UHFFFAOYSA-N 385.704 4.231 0 40 GIAB COc1ccc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)cc1F 21998676 JBZQJLCGSJUGKD-UHFFFAOYSA-N 377.418 4.059 0 40 GIAB COc1ccc(NC(=O)CNc2cccc(NC(=O)C(C)(C)C)c2)cc1Cl 24356402 YZVHEICTXHOMMB-UHFFFAOYSA-N 389.883 4.384 0 40 GIAB Cc1ccccc1N1CCN(c2ncnc3sc4c(c23)C[C@@H](C)CC4)CC1 1467924 PHJXYJIKKOUCDV-HNNXBMFYSA-N 378.545 4.451 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCc2ccccc2C1 3260690 BNXRYQHDLQKVDC-UHFFFAOYSA-N 395.553 4.247 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)c3cccnc3SCC(F)(F)F)ccc12 57856276 SLMYAAAWBAXAMA-UHFFFAOYSA-N 394.374 4.403 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCCc2ccccc21 3340514 CWHGZPSNHRUURS-UHFFFAOYSA-N 388.254 4.295 0 40 GIAB COc1cc(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc(OC)c1OC 20015972 MPJURCSDKKGYFX-OAHLLOKOSA-N 383.488 4.011 0 40 GIAB CN(CC(=O)OC(C)(C)C)C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 58182725 YKAOLZRHZWBZBS-UHFFFAOYSA-N 394.446 4.455 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1 10249611 HZOLBICOARJKPY-AWEZNQCLSA-N 378.929 4.112 0 40 GIAB Cc1cccn2cc(Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)nc12 10244851 XPYGVXVHABPOEH-UHFFFAOYSA-N 390.443 4.269 0 40 GIAB COc1ccc(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c(OC)c1 23393966 FZWICJMCSNKAKX-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c1 12773047 WKZFUIYTIKODRB-ACGJQVIASA-N 397.471 4.098 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(Cc1ccco1)C1CCCC1 48367611 DTHZSVJZECNPRM-UHFFFAOYSA-N 392.503 4.465 0 40 GIAB CCCCc1nc2cc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)ccc2[nH]1 48302505 PVLRQMWWPYAJNN-INIZCTEOSA-N 390.487 4.435 0 40 GIAB CCOc1ccc(NC(=O)CN[C@@H](C)c2ccccc2Br)cc1 12864684 WTYZCPXHZNLDEO-ZDUSSCGKSA-N 377.282 4.137 0 40 GIAB COc1cccc(NC(=O)CNc2cc(Cl)ccc2OCC(F)(F)F)c1 12824934 KAAQZPZFJIGHRW-UHFFFAOYSA-N 388.773 4.340 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3ccc4c(c3)OCO4)c2cc1C(C)C 3511610 MDNNJXQCNKRVPG-UHFFFAOYSA-N 380.396 4.311 0 40 GIAB COC[C@@H](C)NC(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1 8622224 WFJPIYUQZYAHAD-OAHLLOKOSA-N 396.512 4.154 0 40 GIAB Fc1ccccc1-c1ccc(CNC[C@@H](c2cccs2)N2CCOCC2)o1 23247701 NWLDBTQZDTVGJM-IBGZPJMESA-N 386.492 4.310 0 40 GIAB O=C(Nc1cccc(OCCOC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1 4108839 BNPDSVZJNUNLBG-UHFFFAOYSA-N 397.377 4.453 0 40 GIAB Cc1c(-c2cnn(C)c2C)nn(-c2ccc(Cl)cc2)c1-c1cnn(C)c1C 13960903 NWOMKDNYMFLYBQ-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB COc1cc(OC)cc(OCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c1 20460899 SDWPJVLPXLZURN-DEOSSOPVSA-N 391.467 4.297 0 40 GIAB Cc1cc(NC(=O)c2cncc(Br)c2)ccc1-c1ccc(CO)o1 20143533 BVLVLRSZYAPISY-UHFFFAOYSA-N 387.233 4.157 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc12 4813658 DANNQQXHUSCWKO-ZDLGFXPLSA-N 399.468 4.084 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(C)=O)cc1 4816858 HUSDIEPWXUFUSZ-RTBURBONSA-N 382.851 4.027 0 40 GIAB CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccccc1Cl 4943040 IQCVNORVVFJTGK-UHFFFAOYSA-N 394.262 4.096 0 40 GIAB COCCCn1c(C)cc(C(=O)CSc2nnc(C)n2-c2ccccc2)c1C 5939525 XTYPUDXHYWRMAP-UHFFFAOYSA-N 398.532 4.006 0 40 GIAB C[C@H]1CCc2sc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)cc2C1 15998787 IORFIKFKNRWSBF-JTQLQIEISA-N 385.457 4.122 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(-c2cc3ccccc3o2)cc1 7783262 KWPBTVGDXDXYOE-UHFFFAOYSA-N 398.418 4.464 0 40 GIAB CCOC(=O)N1CCC(C(=O)Nc2nc3c(ccc4ccccc43)s2)CC1 21335985 COXTVHZPTJRQMC-UHFFFAOYSA-N 383.473 4.257 0 40 GIAB O=C(CSCCSCC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 19645674 LWVOOKPDXTXQGQ-UHFFFAOYSA-N 396.484 4.008 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC)cc2Cl)cc1 89942368 GCJWXZRBYVWMRF-GFCCVEGCSA-N 380.897 4.014 0 40 GIAB Cc1cc(N(C)C)cc(C)c1NC(=O)N1CCC([C@@H](O)c2ccccc2)CC1 84086181 RCAWOFJHRKRAEE-QFIPXVFZSA-N 381.520 4.347 0 40 GIAB C[C@H](CCc1ccco1)Nc1cccc(N(CC(N)=O)Cc2ccccc2)c1 97045989 QAJYRUAPFPAWIV-GOSISDBHSA-N 377.488 4.205 0 40 GIAB CC(C)(C)n1nc(C(=O)NNc2ccc(Br)cc2)cc1C1CC1 84325529 YLAWJMQPOIMSRJ-UHFFFAOYSA-N 377.286 4.035 0 40 GIAB CCOc1ccc(-c2nc(C(=O)N[C@@H](C)c3c(C)nn(C)c3C)cs2)cc1 95381809 UUTSEGMSJNTEGF-LBPRGKRZSA-N 384.505 4.050 0 40 GIAB CCOc1c(C[C@H]2C(=O)Nc3ccc(Br)cc32)cccc1OC 95481394 LCXNFWNWPOXUNW-CQSZACIVSA-N 376.250 4.135 0 40 GIAB CCCCCN(C)c1ccc(F)cc1CNCCc1n[nH]c(-c2ccco2)n1 78998973 CFOHMDATSLEFLN-UHFFFAOYSA-N 385.487 4.163 0 40 GIAB COc1ccc(Cc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1OC 23624919 VRODLOGIFJKWQI-UHFFFAOYSA-N 382.485 4.054 0 40 GIAB CCc1ccccc1NCc1cc(I)c(OC)c(OC)c1 409116766 LGFBMKAESDJLSP-UHFFFAOYSA-N 397.256 4.483 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 30943418 CWURNGJINFWRLW-UHFFFAOYSA-N 377.444 4.141 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1ccc(C)c(C)c1 219523791 IXKCUTIMUFOLAG-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB CC(C)c1c(NC(=O)N2CC[C@H](n3cccn3)C2)cnn1-c1ccc(Cl)cc1 516827175 QIHPAYYELRVABQ-KRWDZBQOSA-N 398.898 4.325 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCO2)CCC3 35291361 KVAFFDAJVGNUMI-UHFFFAOYSA-N 392.480 4.491 0 40 GIAB O=C1/C(=C\c2ccncc2)N=C(c2ccc(Cl)cc2)N1c1ccc(O)cc1 408840958 DWWUDOLIIOXSEI-CPNJWEJPSA-N 375.815 4.275 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(Cl)cc2)cc(OC)c1O 36358170 ZHYYDEKDIPMSKG-CQSZACIVSA-N 399.834 4.372 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1OC 219298359 ALPYDQWWRBSQHR-KRWDZBQOSA-N 385.504 4.344 0 40 GIAB COc1ccc2cc(CNc3ccc(N4CCC[C@H](C)C4)cc3)c(=O)[nH]c2c1 72396143 XDJLUORGHYUGLT-INIZCTEOSA-N 377.488 4.385 0 40 GIAB COc1cccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 35288582 OYNIKFUSOVXHLH-IHWFROFDSA-N 383.467 4.151 0 40 GIAB CCCCc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccccc2)cc1 219717303 RBLGWXFRQPONCT-UHFFFAOYSA-N 388.533 4.069 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 219297226 NGBKLJVBKQWPDI-AWEZNQCLSA-N 399.878 4.378 0 40 GIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 216378587 SOLVTKWGEVMPPL-UHFFFAOYSA-N 398.528 4.489 0 40 GIAB Cn1ccnc1COc1ccc(COC(=O)/C=C/c2ccccc2Cl)cc1 40134858 XHOMNDMWCGRSJQ-DHZHZOJOSA-N 382.847 4.409 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c(C)c1 44912142 CPORPVHWTXBCQY-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1Cl 224419963 CGRFZANVVJVIPH-UHFFFAOYSA-N 388.895 4.464 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1C 224505068 UFSPYAUJQNINSG-NRFANRHFSA-N 394.559 4.078 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCSC1CCCC1 225711969 BVGUNLDRUWZHRP-UHFFFAOYSA-N 388.396 4.474 0 40 GIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)c1)[C@@H]2C(=O)O 225711501 MPFXIFDKUUEHKA-WMHQRMGPSA-N 378.266 4.081 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1cccnc1O[C@H]1CCSC1 225726773 WRIUHLYTDBAZLG-NSHDSACASA-N 397.269 4.120 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 222409025 QXVVXZYFCFSQMX-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CC(C)CSc1nnc(NC(=O)COc2ccc3c(c2)CCCC3)s1 225711306 ZXTWNJHDJPWKLU-UHFFFAOYSA-N 377.535 4.183 0 40 GIAB CCOc1ccc(C(=O)NCc2ccc(OCC)c(OCC)c2)cc1Cl 224139647 JJSFEERRPCKBTG-UHFFFAOYSA-N 377.868 4.466 0 40 GIAB COc1ccccc1[C@@H]1CC(O)=Nc2c(C(=O)O)cn(-c3cccc(F)c3)c21 44901645 NFIYWDLOYMGDSD-HNNXBMFYSA-N 380.375 4.447 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)Nc3cccc(C(C)=O)c3)o2)c(OC)c1 224869971 ACUAHVPRGPSGGV-UHFFFAOYSA-N 394.427 4.133 0 40 GIAB COc1ccccc1[C@H]1CC(O)=Nc2c(C(=O)O)cn(-c3ccc(F)cc3)c21 40266459 PGTZVJTWNKQKHF-OAHLLOKOSA-N 380.375 4.447 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223746989 WFZFCCRHBIEMPS-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB Fc1ccc(OC(F)F)cc1-c1noc([C@@H]2CCCN2c2nccs2)n1 585081126 GNOOBCAONALDDP-LBPRGKRZSA-N 382.367 4.275 0 40 GIAB Fc1ccc(Cc2noc(CN(Cc3ccc(F)cc3)C3CCOCC3)n2)cc1 585082926 VCFCGGWWTUNMOA-UHFFFAOYSA-N 399.441 4.120 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)cn1 257235717 GZBQYSAQWZRXCA-LJQANCHMSA-N 395.434 4.176 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)n1 257284694 PDVURPDQODCYRB-LJQANCHMSA-N 398.894 4.096 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3C[C@H]3CCCO3)N21 260788403 ZTTHKDXAEIIQQI-SMOSDQRPSA-N 382.533 4.042 0 40 GIAB O=C(NC1[C@H]2CC[C@H]1Cc1ccccc1C2)c1cc(O)nc2ccc(F)cc12 672501376 NNZAVDIUXDJDIV-HOTGVXAUSA-N 376.431 4.003 0 40 GIAB Cc1nc(Cc2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)o2)cs1 5833518 AMSWFMLJHWNLNY-UHFFFAOYSA-N 399.497 4.441 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)CSc2nncn2-c2ccc(C)cc2)cc1 12521852 PBANFIIKGLYAAU-MRXNPFEDSA-N 380.517 4.108 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 17078950 WLOUGIHLDCDPFZ-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC)C1 19498594 XCHRWVNHZBARQW-DEOSSOPVSA-N 378.516 4.051 0 40 GIAB Cc1onc(-c2cccnc2)c1C(=O)N[C@H](Cc1ccsc1)c1nccs1 19579712 LQXGRJDPLIAKKB-OAHLLOKOSA-N 396.497 4.277 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(F)c1 6325067 FUNZOYAAPLABSG-SRZZPIQSSA-N 388.240 4.133 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)CCC2=O)cc1 4077601 WYYQJATXPIBXQO-UHFFFAOYSA-N 396.752 4.265 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4ccco4)nn3)sc2c1 4357879 CCFHBSQDUTURGQ-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB Cc1cc2nc(N(CCCN(C)C)C(=O)COc3ccccc3)sc2cc1C 5152697 IQOQRTHGKYXRBL-UHFFFAOYSA-N 397.544 4.277 0 40 GIAB CCOc1ccc(N2C[C@H](NC(=O)Nc3cccc4ccccc34)CC2=O)cc1 5192738 AIBBWUAYBWMGCJ-QGZVFWFLSA-N 389.455 4.166 0 40 GIAB CSc1cccc2sc(N(CCN(C)C)C(=O)C3CCCCC3)nc12 7599586 HOERKOQXLQQCQA-UHFFFAOYSA-N 377.579 4.493 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OCC)cc3)cc21 8959695 QIFBXNTVXCPQCA-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(OC)cc1)n2CCSC 101119421 JHSZNBVNQDEQDK-MRCUWXFGSA-N 386.542 4.378 0 40 GIAB Cc1cc(CN2CCC(CNC(=O)Nc3c(F)cccc3F)CC2)c(C)o1 43973027 UYTKKRIMUZYNED-UHFFFAOYSA-N 377.435 4.208 0 40 GIAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)c2cccs2)cc1Cl 585146795 QLSWBHSHSOEGQS-CQSZACIVSA-N 388.876 4.190 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)NC(=S)N1 8766822 ZJMUICZDSVEFFX-INIZCTEOSA-N 392.311 4.425 0 40 GIAB COc1cc(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)cc(Cl)c1OC 40087133 IVWKGSAUKDKBSX-UHFFFAOYSA-N 389.864 4.458 0 40 GIAB O=C(NCc1ccc(-n2cccn2)cc1)c1cc(Br)ccc1Cl 40105147 KWZFVNTXZLWKHQ-UHFFFAOYSA-N 390.668 4.218 0 40 GIAB O=C(Cc1n[nH]c2ccccc12)N(Cc1cccc(Br)c1)C1CC1 50561024 FGHTWXKOOXXKGW-UHFFFAOYSA-N 384.277 4.059 0 40 GIAB CCCSc1nnc2n(C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1835280 KELZBSZFUIVMSX-UHFFFAOYSA-N 394.544 4.355 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2123751 RUDATBOHQWOJDD-GOXPFEMLSA-N 392.580 4.478 0 40 GIAB Nn1c(SCc2ccc(F)cc2)nc2sc(-c3ccccc3)cc2c1=O 2181057 SBRORFYQHXWCFU-UHFFFAOYSA-N 383.473 4.270 0 40 GIAB COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1 2418861 QUWVDXBWINCCSH-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB C[C@H]1CN(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C[C@H](C)O1 2618521 FJFSJUBCBUUEFM-KBPBESRZSA-N 399.541 4.086 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3ccccc3c2=O)cc1 2691852 PCNSVNDVFMOBCZ-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB Cc1ccc(-c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 3291161 MZUALKMTOLNTMT-UHFFFAOYSA-N 375.424 4.086 0 40 GIAB COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3427353 NFTRTYPZWFXBRY-UHFFFAOYSA-N 386.801 4.438 0 40 GIAB COc1c(Br)c(C)c(Br)c(Br)c1OC 3847996 YOAUYVFXNAHGEK-UHFFFAOYSA-N 388.881 4.300 0 40 GIAB biogenic COc1ccc(-c2ccc(SCC(=O)Nc3ccc(F)cc3)nn2)cc1OC 4355664 BXFRAPSJFVRFIM-UHFFFAOYSA-N 399.447 4.031 0 40 GIAB Cc1csc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)n1 4365407 CWUBXAAIXAFQJZ-UHFFFAOYSA-N 376.894 4.293 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NCc1ccccc1 4827739 QJRWRSWDFXUZHI-XMMPIXPASA-N 395.462 4.030 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 5030526 GUNQOLCQQICBPG-ZDUSSCGKSA-N 392.434 4.498 0 40 GIAB O=C(OCc1nc2ccccc2s1)c1ccc(NC(=O)c2ccco2)cc1 5560906 UKWJQKZFSFATQZ-UHFFFAOYSA-N 378.409 4.499 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2C)cc1 6455999 SGOZOJAHLUMJPZ-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cccc(Cl)c1 6551840 FNCBXIRWPUNTHC-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NC3CCC(C)CC3)s2)c1 6787335 AQNQHUPRBNIDAM-UHFFFAOYSA-N 376.551 4.377 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCc3nc4ccccc4s3)n2N)c1 7314914 ZGAWQLMMNREJAG-UHFFFAOYSA-N 397.529 4.090 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c1 7410679 GSTNZDOPRIYSFH-UHFFFAOYSA-N 391.423 4.169 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 7448992 SWYMXDFTWJUALE-UHFFFAOYSA-N 395.503 4.171 0 40 GIAB Cc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)c(C)c1 7920480 OWWNFAVTQNDLJQ-UHFFFAOYSA-N 375.310 4.445 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1 7928126 VODCPMFGAIXGEG-LBPRGKRZSA-N 393.270 4.302 0 40 GIAB CC(C)c1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)cc1 7976041 MJRKZWILALVESQ-UHFFFAOYSA-N 391.471 4.384 0 40 GIAB CCN(C(=O)[C@@H](C)N(C)CC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1 8202949 ITHARSFUVSMDOF-LJQANCHMSA-N 387.568 4.052 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NCc1c(C)cc(C)c(C(C)=O)c1C 8427896 JZJQWSCHWFQGHX-UHFFFAOYSA-N 385.460 4.230 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(Cl)s4)o3)oc12 9167873 GSEFMLUDHVXMBD-UHFFFAOYSA-N 389.820 4.388 0 40 GIAB Cc1ccccc1-n1cnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1 9512916 XXPOXLXXXRPUSN-LJQANCHMSA-N 378.501 4.032 0 40 GIAB Cc1ccc(N(Cc2ccccc2)C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 10023764 UHJBSEVHBYUSNE-HXUWFJFHSA-N 388.467 4.170 0 40 GIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 11326504 BPSKNANLIUILSA-HNNXBMFYSA-N 382.485 4.169 0 40 GIAB O=C(CN1CCCC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1 11691993 HJKMEWZBLHSAAO-UHFFFAOYSA-N 382.847 4.148 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@H](c4nc5ccccc5cc4N)C3)ccc2n1C 12088010 YCQVMJUEHCEKKU-SFHVURJKSA-N 399.498 4.032 0 40 GIAB COc1ccc(CN2CCC(c3n[nH]c4ncccc34)CC2)cc1OC(C)C 12143431 GHIUZFZBFGYBCV-UHFFFAOYSA-N 380.492 4.133 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)cc(OC)c1 12228324 XEDFQNYISFQQIF-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)c(Br)c1 12421809 IQYRVROCCZBAIM-UHFFFAOYSA-N 376.279 4.365 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1 12699217 WQSXKVIJPCJJPC-UHFFFAOYSA-N 378.394 4.369 0 40 GIAB Cc1ccc([C@@H](CN2CCOCC2)Nc2ncnc3sc(C)c(C)c23)cc1 12905649 VWSDUFHURHSKNX-GOSISDBHSA-N 382.533 4.102 0 40 GIAB Cc1ccccc1COc1cccc(/C=c2/sc3nc4ccccc4n3c2=O)c1 12952680 OANLWZJCKOQLDF-HYARGMPZSA-N 398.487 4.344 0 40 GIAB O=C(CCC(=O)Nc1ccc(OCc2ccccc2)cc1)NCc1cccs1 13943201 WRKKOMSTNWADLY-UHFFFAOYSA-N 394.496 4.362 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c(C)c1 15354423 ZGVWZZWHKQEFSH-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)OCCOc2ccccc2F)no1 16046687 IDVXTYMVLPGVTB-UHFFFAOYSA-N 388.420 4.045 0 40 GIAB O=C(NCc1ccccc1F)C1CCN(C(=O)c2cccc3ccccc23)CC1 16912079 BNVBNZHTVDURFB-UHFFFAOYSA-N 390.458 4.148 0 40 GIAB COc1ccc(-c2nnc(COC(=O)c3ccccc3C(F)(F)F)o2)cc1 18322020 ALKGUWGJJQZITO-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB COc1cc(C)ccc1CN[C@@H](Cc1cc(=O)[nH]c(C)n1)c1ccc(Cl)cc1 19134150 LNHUUOUYZCIQMJ-FQEVSTJZSA-N 397.906 4.122 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccccn3)cc2n1 19522346 QOYRKMIFPHOGQI-MRXNPFEDSA-N 375.398 4.043 0 40 GIAB COc1ccccc1C(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1onc(C)c1C 19557900 UJBXOWVNVBUIDC-QGZVFWFLSA-N 380.448 4.058 0 40 GIAB CN(C)c1cc([C@@H]2CCCN(Cc3ccc(F)cc3)C2)nc(-c2cccnc2)n1 19584433 PHXRCPBQTGIDRY-LJQANCHMSA-N 391.494 4.123 0 40 GIAB CN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)CCCc1ccccn1 19589132 DFFVIXTZUFOOQF-VDKIKQQVSA-N 391.559 4.273 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2ccc(Cc3cccc(F)c3)cn2)o1 19688449 YNHZQQFJCMVNBS-HXUWFJFHSA-N 379.435 4.394 0 40 GIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCC(C)(C)N3CCCCC3)c2)n1 19718336 JWHHAWVXIHMRQO-UHFFFAOYSA-N 388.943 4.137 0 40 GIAB CCc1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 22714663 DOZYYLSQWMMYQH-UHFFFAOYSA-N 375.472 4.415 0 40 GIAB c1ccc(-c2cnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1 22780379 URBVKJIAFQPGSA-UHFFFAOYSA-N 390.512 4.269 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1 24925437 NIJZFTPAHJSVBJ-UHFFFAOYSA-N 393.386 4.297 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2ccnn2Cc2cccs2)ccc1Cl 28404487 GOVJKDABTQEOQR-ZDUSSCGKSA-N 375.881 4.361 0 40 GIAB CC(C)CNc1nnc(SCC(=O)N[C@@H](c2cccs2)C(C)C)s1 29518567 MCHVSWZVKRLYLL-CQSZACIVSA-N 384.596 4.273 0 40 GIAB Cc1ccsc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 30441235 SEWLSSDXYRNOEW-UHFFFAOYSA-N 380.425 4.290 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@@H]2C)OCO4)cc1 31860889 OFWNMZRXUNSPIH-IEKZBVHVSA-N 381.472 4.396 0 40 GIAB CC(C)[C@@H](NC(=O)NCc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1 32795308 SZWGIEYXAKQCDA-LJQANCHMSA-N 383.883 4.117 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12 35291712 ZNFRLAHLQRGFSM-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB CC(C)(C)c1nc(CSc2nc(COc3ccc(Cl)cc3)n[nH]2)no1 36735348 WQKJXZYEDKWWMP-UHFFFAOYSA-N 379.873 4.010 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccsc1 39981842 YFBYCIOHPLTRQE-MRXNPFEDSA-N 399.343 4.468 0 40 GIAB COc1ccc(-c2cc(NC(=O)[C@H](C)n3ccnc3)ccc2OC(F)F)cc1 40145150 UDEOEVVTMXMXJT-ZDUSSCGKSA-N 387.386 4.360 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)oc2c1C(=O)CCC2 41613989 LNPFZMLVOUWEKM-UHFFFAOYSA-N 377.444 4.435 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)c(C)c1 44841448 RESCKNPTRXQVKF-UHFFFAOYSA-N 380.488 4.273 0 40 GIAB COc1cc(C)ccc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 48309845 UUMVGPNRJQSAJP-UHFFFAOYSA-N 379.435 4.460 0 40 GIAB COc1cc(NC(=O)CN(Cc2ccco2)C2CCCC2)c(OC)cc1Cl 48367771 UAPLSLHFUMIHDJ-UHFFFAOYSA-N 392.883 4.334 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)c(F)c1 65490284 FDUNPQUWCINGRO-VHSXEESVSA-N 394.472 4.012 0 40 GIAB O=C(c1cnc(-c2ccccc2F)s1)N(C[C@H]1CCCO1)[C@H]1CCSC1 67547964 WQSZCOASBHDURB-UONOGXRCSA-N 392.521 4.076 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)O[C@@H](C)Cc2ccncc2)c(Br)c1 72310815 BTUPIPHYUIDUHI-UONOGXRCSA-N 378.266 4.094 0 40 GIAB COc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccnc4)C3)n2)c1 72349121 DVVGBIGYYOBSBT-FQEVSTJZSA-N 387.483 4.096 0 40 GIAB COc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)c1 72358484 VPEHHHBALWYCHS-SFHVURJKSA-N 391.446 4.311 0 40 GIAB Cc1cc(C)nc(N2CC[C@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1 72371397 UCZLEBQJYHDJEZ-INIZCTEOSA-N 397.910 4.085 0 40 GIAB CCc1nccn1-c1cccc([C@H]2CCCN(CCOc3ccc(F)cc3)C2)n1 72379228 SWWYWEPPNYBDDV-SFHVURJKSA-N 394.494 4.227 0 40 GIAB Cc1cccc2sc(OC3CN(C(=O)c4nc5ccccc5s4)C3)nc12 77101039 KJMDCBLTLRCEKL-UHFFFAOYSA-N 381.482 4.118 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)C3CCN(Cc4ccccc4)CC3)c2)n1 78698628 QTRGRBWKBIOBEH-UHFFFAOYSA-N 388.515 4.340 0 40 GIAB Cc1noc([C@H](Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)C(C)C)n1 79063820 VFASUAJJCVFBEY-CQSZACIVSA-N 378.358 4.058 0 40 GIAB CCc1ccc([C@@]2(CC)NC(=O)N(Cc3nc(-c4ccco4)oc3C)C2=O)cc1 89284800 YZQKNTSRZRDJEY-JOCHJYFZSA-N 393.443 4.163 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1cc(=O)[nH]c2cc(F)ccc12 92646060 DTYMLMPESIZZSN-UHFFFAOYSA-N 396.809 4.067 0 40 GIAB COc1ccc(-c2c(NC(C)=O)noc2-c2cc(OC)c(OC)c(OC)c2)cc1 96336537 ZGJHHUJEDLLQEW-UHFFFAOYSA-N 398.415 4.001 0 40 GIAB Cc1ccc(C2=C[C@H](c3ccc(Cl)cc3)n3nc(CCCO)nc3N2)cc1 100868978 MIXVFSNGYBCMGT-LJQANCHMSA-N 380.879 4.221 0 40 GIAB Cc1cccc(CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)c1 106705172 GBKIMKCYNUELKX-ZDLGFXPLSA-N 377.421 4.338 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Cl)s3)C2=O)o1 108990109 NDTWMXUYXHDWBR-IZZDOVSWSA-N 383.834 4.018 0 40 GIAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 166024359 BSVAZRSCDNGMCN-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219325457 GTXPBQHJNPPASX-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB CCSc1nnc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)s1 222998273 FPTGKKLGCBSCRM-CYBMUJFWSA-N 396.969 4.154 0 40 GIAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)[nH]c1C 224556181 HNGZBICSOCSYRY-PMACEKPBSA-N 378.501 4.212 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224742961 IOLOMQJLAQJGSZ-IBGZPJMESA-N 396.597 4.182 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224995713 JCHBDLHRFHQDDA-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB COc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1F 225392458 PPTMIVWNAVQARQ-UHFFFAOYSA-N 383.394 4.482 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(C)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225946041 GSRDPFSTXDSWBU-HOTGVXAUSA-N 383.565 4.062 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1)[C@@H]1C[C@H]31 226077299 XGSWUYDZIAKHAF-XEFDQGCZSA-N 387.483 4.099 0 40 GIAB Cc1c(C=O)c2ccccc2n1C(=O)c1cccc(I)c1 226366420 VCLWMDKFXCFEOY-UHFFFAOYSA-N 389.192 4.055 0 40 GIAB COc1ccc(OC)c(N(Cc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 408627689 OTPITESLAKXDLI-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)cc3C)C(=O)[C@@H]2C1 408685049 PZNBXIXKWIBDMB-PKOBYXMFSA-N 388.467 4.401 0 40 GIAB CC(C)(C)NC(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976428 FQIZZEZOGZKYGX-UHFFFAOYSA-N 383.455 4.282 0 40 GIAB COCCN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O 409125114 CCMMWDNVVGXYQD-DEDYPNTBSA-N 392.480 4.372 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 409235179 YUSUFXABFUHGHW-CPNJWEJPSA-N 377.831 4.224 0 40 GIAB O=C(CN1C(=O)S/C(=C/C=C/c2ccco2)C1=O)Nc1ccccc1Cl 409248027 FKDZPLZMNQJPNU-GTXXEFQVSA-N 388.832 4.164 0 40 GIAB CCn1c(CN2CC[C@@H](c3c(F)cccc3F)C2)nc2cc(C(=O)O)ccc21 563281723 IOFZDAMUFMKBEK-CQSZACIVSA-N 385.414 4.022 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)CC1 585166509 WOXXEQUTQRYVCY-UHFFFAOYSA-N 390.527 4.051 0 40 GIAB COc1cccc([C@H]2CC(=O)c3c(nc4c(c(C)nn4-c4ccccc4)c3N)C2)c1 618257535 ZFNNYZTXVSUGCL-MRXNPFEDSA-N 398.466 4.232 0 40 GIAB CC(C)n1ncc2c1[C@@H](NC(=O)Cc1cccc(OCC(F)(F)F)c1)CCC2 1116627718 XBTOAQQORLQVOL-KRWDZBQOSA-N 395.425 4.141 0 40 GIAB Cc1noc([C@@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 1848353657 HCMARFXAXKPBED-GOSISDBHSA-N 377.444 4.123 0 40 GIAB CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1 718681 AGWQKXRHGLSDEX-QAPCUYQASA-N 393.892 4.106 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc2c(c1)OCCO2 850274 QPCHQQKALYBJJU-UHFFFAOYSA-N 398.509 4.316 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 862382 BITJMHPHNMLYGP-UHFFFAOYSA-N 376.408 4.314 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCC1=CCCCC1 2660938 CZMXUFZGTHSIIE-UHFFFAOYSA-N 382.489 4.317 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCCCC1 2680219 KDOCSKSBXRFVGZ-UHFFFAOYSA-N 386.517 4.406 0 40 GIAB CC(=O)c1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1 3347307 MBONNUKUFJHNNB-QFIPXVFZSA-N 386.451 4.389 0 40 GIAB CC(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1 3368603 BAFWGPMYFOZWPT-UHFFFAOYSA-N 393.468 4.221 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(OCC)c1 3659164 QFVXTFODKRYANH-LICLKQGHSA-N 386.835 4.235 0 40 GIAB CC(C)Cc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 3662174 GWLSLARROJVITF-UHFFFAOYSA-N 392.952 4.049 0 40 GIAB CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1 4066647 GHGDIPMJXPPXDP-VOMKJEOTSA-N 386.492 4.081 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C)[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 4081659 PBWPIBBLWBUSGM-RBBYPHOUSA-N 388.548 4.447 0 40 GIAB biogenic COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCN(C)C2 4223492 NQKUGSMYMTUSDY-UHFFFAOYSA-N 399.299 4.082 0 40 GIAB Cc1c(Cl)ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 4292220 XYZXRVZEGWPVLE-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3F)c[nH]c12 4890624 CGRGNZVVPUXYKV-UHFFFAOYSA-N 380.448 4.425 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3nc4c(C)cccc4s3)c2=O)cc1 5270226 VBYYJEMTHHWWIM-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 6316348 FHYKOROARZCLFR-IRXDYDNUSA-N 386.517 4.199 0 40 GIAB O=C1/C(=C\Nc2nccs2)c2ccccc2C(=O)N1c1cccc(Cl)c1 6455156 PRJIEFQKMHRPCL-WJDWOHSUSA-N 381.844 4.437 0 40 GIAB CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nnc1C1CC1 7533985 QTLBGGWPBRIBLK-GOSISDBHSA-N 398.557 4.235 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCCc1ccccc1 7540110 HJJSZRFXWVLZOE-UHFFFAOYSA-N 391.467 4.335 0 40 GIAB O=C(CCc1ccccc1)OCc1nnc(-c2ccc(Br)cc2)o1 7985381 DJISSIPTJRTIEK-UHFFFAOYSA-N 387.233 4.175 0 40 GIAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc2ncsc2c1 7987766 VARKOHLTDBIHMY-UHFFFAOYSA-N 382.260 4.160 0 40 GIAB COc1ccc2c(c1)CCc1c-2nc2sc(C(N)=O)c(N)c2c1-c1ccco1 8036215 QCUASRREYOTAER-UHFFFAOYSA-N 391.452 4.012 0 40 GIAB COc1cccc(-c2nnc(SCc3cc(C)no3)n2Cc2ccco2)c1 9218253 QBZYILXGYHCRNB-UHFFFAOYSA-N 382.445 4.184 0 40 GIAB Cc1nn2c3c(nnc2c1-c1cccc(Cl)c1)C(=O)C[C@H](c1ccco1)C3 10156917 WNCPXNSJQACFTR-CYBMUJFWSA-N 378.819 4.259 0 40 GIAB Cc1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)sc2c1 11916018 DNCBTWYFCKOJDY-UHFFFAOYSA-N 393.424 4.283 0 40 GIAB Cc1oc(-c2ccccc2)nc1CSc1nnc(-c2ccccc2F)n1N 12474600 CNBTXNMMPFYAOZ-UHFFFAOYSA-N 381.436 4.054 0 40 GIAB Cc1ccc(-n2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 12536168 ABBUELIFDMBHOJ-UHFFFAOYSA-N 375.881 4.252 0 40 GIAB Cc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)n1C1CCCCC1 12907718 QUBVOAJOIBWOEJ-DHZHZOJOSA-N 378.476 4.432 0 40 GIAB Cc1cc(OCC(=O)OCC(=O)N(C)c2ccccc2)c(C(C)C)cc1Cl 12920170 SNCLXWZVRGDVKK-UHFFFAOYSA-N 389.879 4.357 0 40 GIAB O=C(COC(=O)c1ccnc(Cl)c1)Nc1ccccc1Oc1ccccc1 12921138 DWPDJRUXVCJBJH-UHFFFAOYSA-N 382.803 4.323 0 40 GIAB COc1ccccc1CCNC(=O)c1ccc2nc(-n3cccc3)sc2c1 13654469 MYFQPXLAUUJBTQ-UHFFFAOYSA-N 377.469 4.068 0 40 GIAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C1=O 13787506 GKRZWPGGLFLQQA-FKBYEOEOSA-N 384.435 4.046 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccc(Br)cc1 14737857 NVMUCTCXMFGBIX-GJZGRUSLSA-N 376.294 4.354 0 40 GIAB NC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CC2CCCC2)C1 19331635 AFYKZYUCFBVGDY-QHCPKHFHSA-N 396.556 4.242 0 40 GIAB CCOc1ccc(-c2n[nH]cc2CN2CCC(n3nc(C)cc3C)CC2)cc1 19656806 VOQCJQASKAVJJO-UHFFFAOYSA-N 379.508 4.126 0 40 GIAB Cc1c(C(=O)Nc2cccc(Cl)c2)nnc2c(-c3ccc(F)cc3)cnn12 19817139 XMFWBVJGHDEPIZ-UHFFFAOYSA-N 381.798 4.145 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1Cl 20610833 PWTMZRPNIHKHKD-RMKNXTFCSA-N 394.818 4.327 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1 21497468 QBQHICJJBKEZPH-CQSZACIVSA-N 384.453 4.339 0 40 GIAB CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc3ccccc23)NC(=S)N1 26920056 FFWVCIJTKBVGKV-HXUWFJFHSA-N 391.471 4.410 0 40 GIAB COC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)c(C)c1 27888204 PVLPJGOLGSEITB-BJMVGYQFSA-N 379.334 4.332 0 40 GIAB FC(F)(F)c1ccc(CN2CCN(c3ncnc4ccsc34)CC2)cc1 28620123 VTQNMTINVJMKDP-UHFFFAOYSA-N 378.423 4.032 0 40 GIAB COc1ccc(-c2nnc([C@H](C)OC(=O)CCn3ccc4ccccc43)o2)cc1 29603496 RSVTUGFMJOOSHV-HNNXBMFYSA-N 391.427 4.394 0 40 GIAB Cc1cc(C(=O)Nc2c(C)nn(COc3ccc(F)cc3F)c2C)c(C)o1 32610168 WASKVMMMYQXGAK-UHFFFAOYSA-N 375.375 4.277 0 40 GIAB C[C@@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N1CCc2ccccc21 32666183 GLIQBRACLTYJNM-MRXNPFEDSA-N 388.423 4.009 0 40 GIAB Cc1cc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)c(C)o1 32796353 QZGWPBRLEYCTBM-UHFFFAOYSA-N 396.374 4.269 0 40 GIAB C[C@@H]1Oc2c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cccc2[C@@H]1C 32820114 JNLKBNXZHXQAPO-PDBZHATLSA-N 376.500 4.042 0 40 GIAB C[C@H](NC(=O)CNc1ccc(C(=O)NC(C)(C)C)cc1)c1cc2ccccc2o1 32909070 BKPHAWMDHVPKDM-HNNXBMFYSA-N 393.487 4.250 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2sc3sccc3c2Cl)CC1 32927054 NVPZNFVCGBJJAM-UHFFFAOYSA-N 386.926 4.309 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccc(NC(=O)[C@@H]4CCCO4)cc3)cs2)o1 33167836 ZMYJHDWGANULGN-INIZCTEOSA-N 397.456 4.081 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)Nc1nccs1 35289683 YLQCPGXZNGCYHB-UHFFFAOYSA-N 398.488 4.411 0 40 GIAB O=C(Cc1ccc(NC(=O)Nc2ccccc2F)cc1)NCc1cccs1 38716165 MJLXKQGSFZJIJT-UHFFFAOYSA-N 383.448 4.390 0 40 GIAB CC(C)Oc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCCC(=O)O)cc1 40139856 GSXNLNORDMUSHM-SDNWHVSQSA-N 392.455 4.219 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1 40478389 ZBKXJCZUTPMJCY-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB COc1ccc2cc(CNc3ccc(C(N)=O)c(Cl)c3)c(Cl)nc2c1 46500950 VVDYFWMRKWQKMV-UHFFFAOYSA-N 376.243 4.261 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCN(Cc2ccncc2)CC1 48369248 UAKQIJIHTQDTFQ-UHFFFAOYSA-N 384.483 4.003 0 40 GIAB O=C(c1cc2c(nc3sccn32)s1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 53601428 NXMSXIASYQSRBZ-CYBMUJFWSA-N 393.497 4.464 0 40 GIAB CCCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 59488489 IGUUCCBHRFJFDE-SFHVURJKSA-N 380.488 4.420 0 40 GIAB Cc1ccsc1CN(C)C(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 69553102 VGTXLDXFPYSIAI-ZDUSSCGKSA-N 396.434 4.087 0 40 GIAB O=S(=O)(N[C@H](Cc1cccc(F)c1)c1cccc(F)c1)c1cccs1 70039155 ZNVXKVLTIIXKDH-QGZVFWFLSA-N 379.453 4.289 0 40 GIAB O=C(Nc1cc(-c2ccncc2)n[nH]1)c1cc2cc(Br)ccc2o1 72255971 IIASHEPSBLMDIU-UHFFFAOYSA-N 383.205 4.233 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 72350238 AAOZSGQSKSBWAM-KRWDZBQOSA-N 394.906 4.079 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72359138 QUWVAQQXKPNLFM-QGZVFWFLSA-N 381.911 4.393 0 40 GIAB COc1ccc(CN2CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc1 72398574 PLQGSVHFEFTNAQ-KNQAVFIVSA-N 395.547 4.206 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(O)=Nc2nnc(-c3ccco3)n21 72403979 XDDRBEZGRVIFHC-LLVKDONJSA-N 392.202 4.016 0 40 GIAB CCOc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Br 72414361 LCTXHQHPMHRNPZ-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CN(C)CCN(Cc1cccc(O)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 78720223 OSYMAVZJVFNEIK-UHFFFAOYSA-N 381.398 4.007 0 40 GIAB Cn1ncc(Cl)c1-c1nnc2sc(-c3ccc(Cl)cc3Cl)nn12 79486967 QLUMDSHXYHVGBW-UHFFFAOYSA-N 385.667 4.214 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)[C@@H]1CCCCN1C(=O)/C=C/c1cccs1 84436793 PTXYAZHTIQEQJS-LXXRFIIISA-N 376.428 4.059 0 40 GIAB CCC[C@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)Nc2ccccc2)N=C1O 94992724 ZIVNWKFRBJNKRI-ZDUSSCGKSA-N 375.494 4.044 0 40 GIAB O=c1[nH]n(C2CCCCC2)c2c1[C@H](c1ccc(F)c(F)c1)SCC(O)=N2 95478800 JLECZFIOQCPRIG-INIZCTEOSA-N 379.432 4.384 0 40 GIAB CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1 95933394 UGAJYYNANGVRBF-UHFFFAOYSA-N 378.380 4.275 0 40 GIAB biogenic Cc1noc(-c2ccccc2)c1NS(=O)(=O)c1ccc(Br)cc1 95939646 MGDAQJMEAXUZLA-UHFFFAOYSA-N 393.262 4.213 0 40 GIAB CC(C)CN(C)C(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96154555 NFDKBBYTUCPVTN-UHFFFAOYSA-N 384.505 4.280 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)c3nnn(-c4ccccc4)c3C)s2)c1 96306244 CHWSZBUEBCVOKZ-UHFFFAOYSA-N 389.484 4.184 0 40 GIAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)O)cs1 97673744 WZRZALGUGRHPEX-LBPRGKRZSA-N 394.452 4.441 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)[C@H]3CC=CCC3)CC2)on1 100744058 NUKTZUAMEBTGKI-KSZLIROESA-N 382.508 4.130 0 40 GIAB Cc1cccc(C)c1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834258 FQGDGEHJBGQVPC-RKAKKKFESA-N 384.911 4.483 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CSCc1ccc(F)cc1 219262766 RKWWFVIFEHEFBX-GOSISDBHSA-N 389.492 4.486 0 40 GIAB O=C(COCc1ccccc1)N1CCS[C@H](c2cc(F)ccc2F)CC1 219329753 QMEDTHRQQDDVAI-IBGZPJMESA-N 377.456 4.188 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225094801 CUFDUGMIJYXGBO-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)Nc1c(F)cccc1F 238879161 OUTLJPZQGUYCFY-KRWDZBQOSA-N 380.441 4.145 0 40 GIAB COc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)c1O 257314291 UWFOUWRYPKDPFW-YFHVCWELSA-N 387.520 4.055 0 40 GIAB Cc1ccc(CN2CCC[C@H](c3nc4ccc(N5CCCC5)cn4n3)C2)s1 306140744 VCYDAHJYOXLVIX-KRWDZBQOSA-N 381.549 4.079 0 40 GIAB Fc1cccc(CN2CCC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306141448 VWMGKSGUNVTZAT-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2F)c2ccccc2F)cc1 408628051 SEONQVDEZJQREH-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB CCOc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OC 408801545 VNQOKOFGMQQPMT-UHFFFAOYSA-N 399.492 4.174 0 40 GIAB O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN2c3ccccc3C[C@@H]2C1 555080661 ZMHMYNUQUYNLTR-HXUWFJFHSA-N 385.467 4.151 0 40 GIAB CCCCOc1ccc(NC(=O)NCc2nccnc2-c2cccnc2)cc1 585150462 RDSVWBSRWHAFKK-UHFFFAOYSA-N 377.448 4.039 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C[C@H]1Cc2c(O)nc3ccccc3c2NC1=O 1857657202 CXVHBZJMKTWYCU-GFCCVEGCSA-N 395.846 4.042 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(CC3CCCCC3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242840 UVCNCTMAVLYNBG-BJESRGMDSA-N 394.563 4.497 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 538522 RUDATBOHQWOJDD-HFWMPXOYSA-N 392.580 4.478 0 40 GIAB Cc1ccc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1C 847824 GHUVVQRCFRNFIT-UHFFFAOYSA-N 399.402 4.033 0 40 GIAB COc1ccccc1CCC(=O)N(CC(C)C)c1nnc(-c2ccncc2)s1 1356733 DVTMPKXHQZPTBE-UHFFFAOYSA-N 396.516 4.231 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4C)C3)n2)cc1 1362690 FCBZWCJYZBOYMD-KRWDZBQOSA-N 377.444 4.073 0 40 GIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12 2723956 KJHSZKFNWAMUIB-UHFFFAOYSA-N 399.291 4.390 0 40 GIAB COc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCC3)cc1 3100279 DLEVLKZXGXJODP-UHFFFAOYSA-N 393.468 4.145 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)OCC(=O)c1cccs1 3166779 YJCHMBRRQYZLDQ-MDZDMXLPSA-N 381.409 4.033 0 40 GIAB COc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1 3292829 GFILUSIEZMJVEB-UHFFFAOYSA-N 376.791 4.076 0 40 GIAB O=C(CC1CCCCC1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2 4105592 DSJZJYDUTNNFOV-AREMUKBSSA-N 391.924 4.197 0 40 GIAB Oc1ccc(O[C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)Oc2ccc(O)cc2)cc1 4716423 ZHYIEGJJYBHJHS-HZPDHXFCSA-N 380.240 4.171 0 40 GIAB CC(C)c1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1O 4808124 QTQXMEIEAQPZNM-UHFFFAOYSA-N 392.249 4.074 0 40 GIAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC)cc1 4931421 XZCYREWRWHKSEF-UHFFFAOYSA-N 378.403 4.415 0 40 GIAB aggregator Fc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1 5072182 HICVUNKBISATGV-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB CSc1ccccc1-c1nnc(NC(=O)COc2ccc(Cl)cc2)o1 5240183 QHINDIXCYYUSAV-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB C[C@H](CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 5463497 UKSZEFOHGSIMLV-FCEHGGSWSA-N 398.591 4.040 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2)N1Cc1cccnc1 5515969 FQTXZSFVWMIGER-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(Cl)c1 5636419 DUMRNYJWJUBSPE-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(COC(=O)Cc1ccsc1)Nc1cc(C(F)(F)F)ccc1Cl 5657950 UFGLRIIVNQJAIP-UHFFFAOYSA-N 377.771 4.145 0 40 GIAB CCCCCn1c(O)c(C(=O)Nc2cccc(OC)c2)c(=O)c2ccccc21 5736280 YZAPEGOBEWNEPG-UHFFFAOYSA-N 380.444 4.158 0 40 GIAB CC(C)/N=C1\S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1C(C)C 6325061 GGGRXFIDPWMUGV-KDWIEBRMSA-N 398.488 4.475 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 6559896 SHANKINSKOTDDV-PBHICJAKSA-N 381.501 4.432 0 40 GIAB Cc1sc2nc(CSCc3nnc(-c4ccccc4)o3)[nH]c(=O)c2c1C 6587902 APJUXHAQIOKQJN-UHFFFAOYSA-N 384.486 4.085 0 40 GIAB CC(C)Cn1c(Cn2ccnc2)nc2cc(NC(=O)C3CCCCC3)ccc21 6665481 RBTCOACLQBZLBE-UHFFFAOYSA-N 379.508 4.456 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(OCC)c(OC)cc1C 6844666 PELAPMCFJUUGBZ-SFHVURJKSA-N 388.489 4.170 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)C1 7160500 ZXDCFLJAOGHEGM-TXEJJXNPSA-N 383.439 4.245 0 40 GIAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1ccc(Cl)cc1Cl 7474876 ARLSLVCNPWXHFY-MFOYZWKCSA-N 389.242 4.030 0 40 GIAB CCOCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)ccc1OC 7521585 UOSRZBFUPTZDTK-ZDUSSCGKSA-N 391.851 4.069 0 40 GIAB O=C(CN(Cc1ccc(F)cc1)C1CC1)Nc1ccccc1Br 7788445 BNINSGCSCILGPM-UHFFFAOYSA-N 377.257 4.191 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 8161072 IDOYLYYTJZOMGK-YOEHRIQHSA-N 375.852 4.304 0 40 GIAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2ccc(Br)o2)cc1 8273676 STKXGWQPPMBDNX-UHFFFAOYSA-N 388.265 4.236 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)COc2ccc(Cl)cc2Cl)c1 8354956 IIAZYFHMFKGXHE-NSHDSACASA-N 384.259 4.267 0 40 GIAB Cc1ccc(N2C[C@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)CC2=O)cc1 9040487 IYUAXYAAPBDNNA-KRWDZBQOSA-N 379.504 4.467 0 40 GIAB CCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc2c(c1)CCCC2 9193370 UWVUDCYAKIGWMR-UHFFFAOYSA-N 398.576 4.339 0 40 GIAB COc1ccc(Nc2nc(NCc3ccccc3)nc3c2cnn3C)cc1Cl 9212239 LRDCQAQQBOPNCR-UHFFFAOYSA-N 394.866 4.381 0 40 GIAB CC[C@H](c1ccccc1)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9361130 ZWWQQNSGBVKJIZ-OAHLLOKOSA-N 383.473 4.350 0 40 GIAB CCCn1cc(C(=O)c2cc(C)ccc2O)cc1-c1nc2ccsc2c(=O)[nH]1 9458393 DIIZRBRKKLNASU-UHFFFAOYSA-N 393.468 4.108 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@@H]1C 10129712 NZVKUUVONPVFIW-LRQRDZAKSA-N 399.535 4.156 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1 10493810 FNFNAGQYOZRARC-UHFFFAOYSA-N 377.400 4.230 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c(C)c1 10543253 WMWOIMSIBCBJJS-UHFFFAOYSA-N 375.534 4.310 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC(c4onc5c4C[C@@H](C)CC5)CC3)[nH]n2)o1 12119883 FDABGIRBARZSLZ-ZDUSSCGKSA-N 394.475 4.111 0 40 GIAB CC[C@@H](CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1 12239761 MCWAVATYKZWPLG-SFHVURJKSA-N 389.540 4.181 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(F)cc4F)c3)cn2n1 12441225 WBDFNYXRFCVMHZ-UHFFFAOYSA-N 394.381 4.244 0 40 GIAB CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2cccc(C)c2)s1 12442919 DGPHYTKFBQRTDU-UHFFFAOYSA-N 397.525 4.209 0 40 GIAB C/C=C/c1ccc(OCC(=O)N[C@H](c2ccccc2)c2ccncc2)c(OC)c1 12608529 VDZOTGGIACQLNP-CMEAPCDJSA-N 388.467 4.408 0 40 GIAB Cc1ccc([C@H](C)NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1C 12902074 FBIFVVKCXXEIGT-GHTZIAJQSA-N 394.515 4.089 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1 13684265 BJJVMIJZNHGDGW-UHFFFAOYSA-N 382.504 4.387 0 40 GIAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716779 WFBNCBLFJJXALV-HXUWFJFHSA-N 394.581 4.077 0 40 GIAB COc1ccc(-c2csc3ncnc(Oc4ccc(C(N)=O)cc4)c23)cc1 15129612 POAPIESSFKVVAA-UHFFFAOYSA-N 377.425 4.258 0 40 GIAB O=C(NCc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 15776585 IOLFRLWIQLOMRF-UHFFFAOYSA-N 380.110 4.075 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1 16309388 ALQGDMYHRGAXMX-KRWDZBQOSA-N 397.862 4.355 0 40 GIAB O=C(N[C@H](Cc1cc(=O)[nH]c(C2CCC2)n1)c1ccccc1)C1CCCCC1 19369305 UODCRWYOVRXOEV-HXUWFJFHSA-N 379.504 4.018 0 40 GIAB Cc1nn2cnnc2c(C)c1CCC(=O)Nc1cccc(-c2ccc(F)cc2)c1 19658434 COIMVFIUVLBEEY-UHFFFAOYSA-N 389.434 4.119 0 40 GIAB COc1ccccc1-c1ccc(CN2CC[C@@H]3[C@H]2CCCCN3C(C)=O)cc1 19712467 JHQQEFDENMYTMC-DHIUTWEWSA-N 378.516 4.338 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)oc12 19887869 XTRXERQBEIARHK-UHFFFAOYSA-N 390.395 4.217 0 40 GIAB CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)c1 20142149 DJXUPSHDVQUHPH-LLVKDONJSA-N 377.824 4.476 0 40 GIAB C[C@H]1CN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@H](C)O1 20365366 LQMSRCXMPDAAPQ-GJZGRUSLSA-N 380.315 4.339 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(-c4ccc(F)cc4)n3)ccc21 21908597 HWFNULJODFMYLC-UHFFFAOYSA-N 388.489 4.328 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1cc(OC)c(Cl)cc1OC 22519020 WEYNMXMXTHOZRD-MRXNPFEDSA-N 379.840 4.162 0 40 GIAB COc1ccc(CCNC(=O)c2c(-n3cccc3)sc(C)c2C)cc1OC 23684288 ZSOHASITEOTMAD-UHFFFAOYSA-N 384.501 4.145 0 40 GIAB CCC(CC)Nc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@H](C)C3 23844405 SJIPXLZUABRNHO-AWEZNQCLSA-N 388.581 4.249 0 40 GIAB COCc1cccc(NC(=O)COc2ccc(Br)cc2Cl)c1 25822844 ZOESKYHBWCPQRC-UHFFFAOYSA-N 384.657 4.266 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3sccc3C)C[C@H]3CCCO3)oc2c1 27994662 GHRPZWAKIXHRAZ-MRXNPFEDSA-N 397.496 4.293 0 40 GIAB C[C@H](NC(=O)CSc1cc(Cl)ccc1Cl)[C@@H](O)c1ccc(O)cc1 32721096 INGFDSZKLLNVEX-DYZYQPBXSA-N 386.300 4.029 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)sc2n1 32729984 ZVWULAYJJIRWEZ-KRWDZBQOSA-N 385.508 4.393 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc1OC 36354694 PMJKCNKFZXPFJQ-ZDUSSCGKSA-N 397.406 4.161 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 40024182 CIJADLWZJXSDFD-UHFFFAOYSA-N 395.453 4.170 0 40 GIAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(OC2CCCC2)c1 40060497 MWIGIDHRJBDSQC-UHFFFAOYSA-N 393.892 4.074 0 40 GIAB O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccc(F)cc2)s1 40121762 NQXWPIGCHJQDOX-UHFFFAOYSA-N 385.416 4.092 0 40 GIAB O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2Cl)o1 40121766 ZLMPRUWGSHYVSL-UHFFFAOYSA-N 385.803 4.138 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)o1 54538947 LBLOHWYOZMTOHG-SBDUUJOGSA-N 380.492 4.098 0 40 GIAB Cc1ccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)s1 54776021 MXLZQXGHEREJIK-UHFFFAOYSA-N 389.521 4.009 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F 55471423 RRHRDOOBCDVXCZ-LBPRGKRZSA-N 388.393 4.346 0 40 GIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)c1ccc(F)c(Cl)c1 55745982 WXENHJRCRQYDGW-QWRGUYRKSA-N 383.250 4.128 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N3CCCc4ccccc43)n2)cc1 57486818 YBKFNMVKXLHWTO-UHFFFAOYSA-N 398.466 4.493 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CN1CCC2(CC1)CC(=O)c1ccccc1O2 57823354 KNQNTCYDUGIGPU-UHFFFAOYSA-N 388.467 4.159 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccc(Br)c1)N1CCc2ccccc2C1 58345571 BVLZDPGZMODXOO-HXUWFJFHSA-N 399.332 4.171 0 40 GIAB Cc1cccc([C@H]2CCCN2C(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 63296548 CLMSHLVTEVFLOR-QGZVFWFLSA-N 395.528 4.206 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccccc1Cl 65610529 CXCJNJVZZHFPIZ-WDEREUQCSA-N 392.937 4.387 0 40 GIAB C[C@@H](OC(C)(C)C)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 71617700 LBVPBNDGSCZOTB-VFNWGFHPSA-N 383.488 4.090 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N3CCCCC3)nc2C)cc1 72219289 ZACSNJBARZLKOZ-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB COc1ccc(Cc2cccc(C3CCN(C(=O)c4cccnc4)CC3)n2)cc1 72349118 FEUVOKJWPURWGJ-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(CC(=O)NC2CC2)cc1 96103588 KZZVDZCEXGHOFZ-UHFFFAOYSA-N 390.405 4.098 0 40 GIAB CCS(=O)(=O)[C@@](C)(Br)C(=O)c1ccc(-c2ccccc2)cc1 96518627 MRMFCICYTZTIJC-QGZVFWFLSA-N 381.291 4.082 0 40 GIAB CCOC(=O)c1sc(NC(=O)N2CC[C@H](C)C[C@H]2C)c(C(=O)OCC)c1C 97002624 RQQMIUVXPIWSJD-NWDGAFQWSA-N 396.509 4.062 0 40 GIAB COc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1OC 101025877 LMMOHUCADDAFKP-OAHLLOKOSA-N 386.814 4.144 0 40 GIAB CC(=O)N(C)C1CCN(C(=O)c2cc(C)c(-c3cccc(Cl)c3)s2)CC1 102340216 GAGOOEDPTQQOHY-UHFFFAOYSA-N 390.936 4.460 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 103472003 IBDNXGLAJIODLW-SYAUCNOPSA-N 378.476 4.091 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCS[C@H](c3ccccc3)CC2)cc1OC 208039997 PHSPIOUMMPJENY-ZUURVNMSSA-N 383.513 4.424 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1cc(C)ccc1C)CC(C)(C)O2 219072917 LEKPDOARWQTMSK-QFBILLFUSA-N 383.488 4.498 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cccc(C)c1)S(C)(=O)=O 220502530 WIBGDUVDBFLFCU-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 222918040 HHLZOCIEZPRTMJ-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB COc1cc2c(cc1S(=O)(=O)NCc1cccc(C(F)(F)F)c1)CCCC2 223030303 MLEUFLWMEIUJIQ-UHFFFAOYSA-N 399.434 4.071 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223092724 WQGRQJMSNIMPCJ-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccccc3)ccc2C)cc1 224304383 ZGYDBBPZGSRDBO-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224438161 UTZAWJGPKRIOOG-SCLBCKFNSA-N 377.868 4.392 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225052279 GJFIDOVKOYRUTH-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225083245 KTJYUSXPVRBOPL-PMACEKPBSA-N 380.532 4.178 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225193930 KHEMROMKJILOBT-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225213676 UZVINFQYSTTZOF-ZWKOTPCHSA-N 384.495 4.090 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225643225 LTELCAZONIEMQS-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)N[C@@H]1C[C@H]2CC[C@H]1C2 250773737 XAPJBNBAXMBOHF-PKFCDNJMSA-N 397.331 4.175 0 40 GIAB O=C(NCc1cccs1)C1(Cc2cccc(-c3ccncc3)c2)CCOCC1 257272721 NDNRJOWBFVGABJ-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB COc1ccccc1CN1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12 257343870 ZUSJYYYHGNXTBQ-SIKLNZKXSA-N 395.499 4.296 0 40 GIAB O=S(=O)(NC1(c2cccs2)CCCC1)c1ccccc1Br 390828735 TWWWFZJXHUQANC-UHFFFAOYSA-N 386.336 4.258 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)CC 408698675 REGZYXQSSZCOOS-UHFFFAOYSA-N 396.896 4.196 0 40 GIAB O=C(O)C[C@@H]1CCN(CCCc2ccccc2)C[C@@H]1Cc1nc2ccccc2[nH]1 514289500 MRSWWSHLDFMGHJ-PMACEKPBSA-N 391.515 4.151 0 40 GIAB biogenic,in-vitro Clc1cc(CN[C@H](c2nc[nH]n2)C2CCCCC2)cc2c1OCCCO2 565398491 GOVPLYLNTBTYBL-KRWDZBQOSA-N 376.888 4.031 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccc(-c3ccsc3)o2)cc1Cl 575611824 XTZHKNCUBKCKJP-UHFFFAOYSA-N 383.878 4.149 0 40 GIAB Cc1ccc(C)c(OCCCCC(=O)NCc2cccc(-n3ccnc3)c2)c1 604299930 SXLGSNDVSYUSFH-UHFFFAOYSA-N 377.488 4.355 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3c(F)cncc3F)CC[C@@H]2N1c1cccc(F)c1 2037988565 VWOIDEDHQOUMFF-ACJLOTCBSA-N 389.421 4.019 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)c3cccc(Br)c3)nc2C1 751858 OQOYKUXGHSGUGP-UHFFFAOYSA-N 379.279 4.313 0 40 GIAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 1059643 WKSCTKDBGWPZCJ-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccccc2F)cc1 1067178 SZLKPRYOAXRZIT-QGZVFWFLSA-N 390.505 4.447 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N1CCOCC1 1147085 DKCWVISHOVGRRC-ZHACJKMWSA-N 399.450 4.158 0 40 GIAB Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1410827 LTWMFOUSNVISAC-UHFFFAOYSA-N 392.786 4.178 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 1467348 QYCCPCBRJOOALA-SFHVURJKSA-N 379.851 4.168 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)Cc2ccccc2)c(C)c1 1512698 ZRXUXRLOYSELNJ-UHFFFAOYSA-N 398.462 4.133 0 40 GIAB COc1cc(C(=O)OCc2ccc(C)cc2)c(Br)c(OC)c1OC 1790935 OWZZCEVLEWIYKS-UHFFFAOYSA-N 395.249 4.140 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSCc1cccc(Br)c1 3072678 GLHAWXRHJFESOT-UHFFFAOYSA-N 394.290 4.108 0 40 GIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccc(Br)cc1 3262147 AUZXTQJSLMQTFO-UHFFFAOYSA-N 398.256 4.327 0 40 GIAB CC(C)CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O 3325763 BCCWIXSKVZNOPQ-UHFFFAOYSA-N 396.516 4.030 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1 3524423 RHLOIPQPMMSRPU-UHFFFAOYSA-N 387.486 4.230 0 40 GIAB CCOC(=O)[C@@H](C)Oc1ccc2c(C)c(-c3ccc(OC)cc3)c(=O)oc2c1 4340345 GLOGGCCWLPDZBQ-CQSZACIVSA-N 382.412 4.107 0 40 GIAB biogenic CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(O)c2)CC1 4435141 BUJBSQFYBSTBGW-UHFFFAOYSA-N 380.532 4.433 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Nc2cccc(C)c2)s1 4838534 SXOUPJJYHBOGPK-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)nc12 5115531 XIIACNMAAOINHO-UHFFFAOYSA-N 395.937 4.228 0 40 GIAB Cc1ccc(N2C[C@H](NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 5123463 NQZFSJHRTXNDGC-OAQYLSRUSA-N 399.494 4.189 0 40 GIAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccccc4)sc3n2)cc1 5127255 LGNSAUCAKNNRBW-UHFFFAOYSA-N 389.480 4.484 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1ncnc2c1oc1ccccc12 5215908 LDBBXPURDKHJAI-UHFFFAOYSA-N 379.441 4.424 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cccn(Cc2c(F)cccc2Cl)c1=O 5269526 FJIMDWMHBGBIHO-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB O=C(COCc1nc2ccccc2s1)NCc1ccc(Cl)cc1Cl 5404883 NMFPKIQGEFGUHY-UHFFFAOYSA-N 381.284 4.436 0 40 GIAB COc1ccc(C)cc1NC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 5701385 CTRVCMZPAZCEBS-UHFFFAOYSA-N 398.484 4.326 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccccc1Cl 6045407 FMYMMYZTAUYHQF-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 6056805 NNQRZGAILRAALD-GFCCVEGCSA-N 382.243 4.251 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H](C)c1ccccc1 6084149 IWSUBQOIHMWWLI-STQMWFEESA-N 396.270 4.181 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccc(SC(F)F)cc1 6384160 WVAXXQRJHORJDF-UHFFFAOYSA-N 390.411 4.207 0 40 GIAB Cc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1C 6552577 DIEBXHLNBOEQKH-UHFFFAOYSA-N 381.259 4.038 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(F)ccc3C)c2)cc1 6623254 RDGVPEFTTXCCLP-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C 6647229 AWQJWKRLENXVBG-SFHVURJKSA-N 392.858 4.189 0 40 GIAB CCCOc1ccc(CN(CCC)C(=O)c2cnc3ccccc3n2)cc1OC 6851139 BRFNYRMYASMNLL-UHFFFAOYSA-N 393.487 4.480 0 40 GIAB Cc1ccc(NC(=O)CSc2nccn(-c3cccc(Cl)c3)c2=O)cc1C 6915350 YARYUXIJEJMBNV-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB Cc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1 7216995 IQCIXDAWNLPRDB-UHFFFAOYSA-N 377.815 4.488 0 40 GIAB COc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12 7424787 OUACKRVEOLJZJY-UHFFFAOYSA-N 396.472 4.140 0 40 GIAB CN(Cc1ccccc1)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 7763852 LTCMVDGQKPHVIL-UHFFFAOYSA-N 398.557 4.016 0 40 GIAB COc1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 7800018 DPVDCZFDVIPCGL-UHFFFAOYSA-N 382.441 4.039 0 40 GIAB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 8022432 KHFWBQKBOICCGC-HXUWFJFHSA-N 397.446 4.219 0 40 GIAB COc1cccc(CN(C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 8128387 YODWGABVNWQNFW-UHFFFAOYSA-N 380.444 4.151 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 8195328 WGQHHLZVZOACKZ-UHFFFAOYSA-N 387.892 4.191 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12 8319104 ZBKSCMKJQJZIFA-OAQYLSRUSA-N 388.467 4.387 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 8390568 LRUYQZUAQWWDQY-UHFFFAOYSA-N 377.448 4.100 0 40 GIAB CCOCCn1c([C@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 8845055 RHPNNJSIUYAOSL-SFHVURJKSA-N 377.488 4.156 0 40 GIAB COc1cc2sc(NC(=O)c3ccc(OC)c(OC)c3)nc2cc1Cl 10041117 VOEHDAXEKYWWJT-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB Cc1c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)oc2c(F)cccc12 10218016 CBSBPRQRTFMZLG-UHFFFAOYSA-N 386.467 4.135 0 40 GIAB CCCOc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc2c1 11613982 CXGJVZAHQVOLAT-UHFFFAOYSA-N 385.441 4.128 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)Cc2ccc(OC)cc2)cc1 11914200 YIXUTLWJFGURML-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB COc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 11922287 GPZRDMYKIATMCQ-UHFFFAOYSA-N 383.451 4.478 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 12545915 AVJKPOJQZGGRNB-CVEARBPZSA-N 399.457 4.038 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Oc2ccc(F)cc2)cc1 12628625 NHCOZYCTMVSTJS-UHFFFAOYSA-N 375.403 4.467 0 40 GIAB O=C(Cc1cccc2cccnc12)Nc1cccc(-c2nnc3n2CCCCC3)c1 12748926 BHJJOFFDULBBQI-UHFFFAOYSA-N 397.482 4.401 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)CSc2nnnn2C(C)(C)C)C(C)C)cc1 12779657 YWTDJGUZNVYNBN-GOSISDBHSA-N 389.569 4.157 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@@H](C)c1ccccc1Cl 12780835 CWVJNCWSWXSIBD-ZDUSSCGKSA-N 381.863 4.203 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)[C@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 12790343 FTDKTSFQKDDKRR-LEWJYISDSA-N 380.536 4.330 0 40 GIAB CCCCOc1ccc(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 12849171 QJNPQERYLNGMRW-KRWDZBQOSA-N 378.476 4.279 0 40 GIAB CCc1cccc(CC)c1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 12914539 DTHSYATVYKOWDP-UHFFFAOYSA-N 382.548 4.473 0 40 GIAB CC[C@H](CNC(=O)COc1ccc(F)cc1Br)c1ccccc1 12932049 CHWDQMRMVNWDMH-CYBMUJFWSA-N 380.257 4.277 0 40 GIAB COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1OC 12972129 JHJXMNWNOFIFDQ-UHFFFAOYSA-N 382.485 4.333 0 40 GIAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc2oc3ccccc3c2c1 13148465 BPKIWQGPUDIFKC-IAGOWNOFSA-N 390.439 4.090 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)cc2n1 13225517 VMNXFTDQMWIMRS-OAHLLOKOSA-N 394.441 4.343 0 40 GIAB O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl 13524434 ZZUTUWOMGRMNDM-UHFFFAOYSA-N 393.299 4.226 0 40 GIAB COc1cccc(CC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2Cl)c1 14018548 VPANWMSSQHZZBH-LJQANCHMSA-N 389.879 4.090 0 40 GIAB O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1N1CCCC1=O 16105782 VJDKWSWMEBOGGK-FMIVXFBMSA-N 385.261 4.228 0 40 GIAB COc1cc(CN(C)C(=O)c2ccc3ncsc3c2)ccc1OC(F)F 17958058 NAZXGFBTSKJOJN-UHFFFAOYSA-N 378.400 4.179 0 40 GIAB Cc1cccnc1[C@H](Cc1ccsc1)NCc1cnc(N2CCCCC2)nc1 19237659 LESCAVFPBDGMJC-FQEVSTJZSA-N 393.560 4.305 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1nnc(-c2ccccc2)o1 19718670 SZNZVSAJWYSQLG-UHFFFAOYSA-N 378.819 4.177 0 40 GIAB Cn1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)c2cc(F)ccc21 20717361 QPYGCTMGFSFOFL-UHFFFAOYSA-N 389.308 4.413 0 40 GIAB Cc1csc2nc(CN[C@H](c3ccc(F)cc3)c3cccs3)cc(=O)n12 23805734 PTDHVDHNKFGISK-GOSISDBHSA-N 385.489 4.144 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(C(=O)OCC(F)(F)F)CC1 24988470 NAOQBUWXJCNKSX-UHFFFAOYSA-N 399.196 4.343 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1C 27740859 XNWYIQZNMNKKNB-HNNXBMFYSA-N 381.432 4.076 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)c3ccc(-n4cccc4)cc3)o2)n1 28237318 CZGJPGAFXWAEOZ-SFHVURJKSA-N 388.471 4.423 0 40 GIAB Cc1ccc(Cn2cc(NC(=O)c3ccc(Cc4c(C)noc4C)o3)cn2)cc1 28243920 KVMXJTYEAHVGLR-UHFFFAOYSA-N 390.443 4.281 0 40 GIAB O=C(NCc1ccc2c(c1)OCCO2)N[C@H](c1ccc(F)cc1)c1cccs1 32794846 SYTMUHSQMGRWDB-HXUWFJFHSA-N 398.459 4.247 0 40 GIAB Cc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NC[C@@H]3CCCO3)cc2c1 35288811 XUBWWHIDPGHVRR-KRWDZBQOSA-N 388.471 4.051 0 40 GIAB CCCc1nc(C)sc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 38644176 KBXRQDNVAJMTJA-UHFFFAOYSA-N 378.925 4.181 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1 40093495 JWJCEEBKQPUBKD-UHFFFAOYSA-N 384.907 4.002 0 40 GIAB Cn1cc(CN(C(=O)c2ccc(Cl)nc2)c2ccccc2C(F)(F)F)cn1 40152437 KLRACQWCAKYMCQ-UHFFFAOYSA-N 394.784 4.334 0 40 GIAB COc1cccc2c(Nc3ccc(C)cc3)cc(C(=O)N3CCSCC3)nc12 49003036 DPVYXIRMLXFXPB-UHFFFAOYSA-N 393.512 4.484 0 40 GIAB Cc1cc(C(=O)N2CCC(Oc3nc4c(F)cc(F)cc4s3)CC2)c(C)o1 49435132 JTYSFYJGDXDWAA-UHFFFAOYSA-N 392.427 4.468 0 40 GIAB O=C(Nc1nccs1)[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 54125477 KSYBPGYWBQQRPK-SECBINFHSA-N 390.818 4.065 0 40 GIAB CCc1cc2c(CN3CCC[C@H]3c3cccc(OC)c3)cc(=O)oc2cc1O 57529546 RUKOIGMPOBUIQT-FQEVSTJZSA-N 379.456 4.407 0 40 GIAB C[C@@H](CC[C@@H]1CCCO1)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 58163637 COQBKVAYMNYJAC-JXFKEZNVSA-N 381.476 4.408 0 40 GIAB COc1ccccc1CNC(=O)NCCc1csc(-c2ccc(C)cc2)n1 58244784 WKMRSSBMJMQDRE-UHFFFAOYSA-N 381.501 4.169 0 40 GIAB COc1cc([C@@H](C)NC(=O)N(C)Cc2csc(C)n2)ccc1OC(C)C 58264430 VGZPRYXHDMDDPR-CYBMUJFWSA-N 377.510 4.150 0 40 GIAB Cc1ccc(C)c(Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)c1 67258038 PWBFWORHULYRJC-UHFFFAOYSA-N 376.481 4.187 0 40 GIAB CCOc1ccc(NC(=O)CCNC(=O)Cc2coc3cc(C)c(C)cc23)cc1 72427602 TXXVLXYZJHNMKL-UHFFFAOYSA-N 394.471 4.136 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2cccc(N3CCOC3=O)c2)c2ccccc21 83843373 XMSYCZSUYFQVGK-OAHLLOKOSA-N 377.444 4.109 0 40 GIAB C[C@@H]1C[C@@H](CNc2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CCO1 95458006 JAWIOMALASRWHI-NEPJUHHUSA-N 392.290 4.325 0 40 GIAB Cc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3o2)no1 95481942 IOTBELFDEHHZFP-UHFFFAOYSA-N 394.456 4.383 0 40 GIAB Clc1ccc(CN2CC[C@@]3(COCc4cnc(-c5ccccc5)nc43)C2)cc1 96244347 UJXWYXKGWQMVRU-QHCPKHFHSA-N 391.902 4.471 0 40 GIAB CCOC(=O)CCC[C@H](C)N[C@H]1CCN(C(C)C)[C@@H]1c1ccc(F)c(F)c1 97095729 PQKXOSUMEAPJEJ-PAXLWEDBSA-N 382.495 4.200 0 40 GIAB Cc1ccc(-c2csc3ncnc(N4CCN(c5ccccn5)CC4)c23)cc1 100843732 DUOWVIZYBCTDIY-UHFFFAOYSA-N 387.512 4.388 0 40 GIAB O=C([C@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1)N1CCC(Cc2ccccc2)CC1 100847282 IIEMIRGCPDLRGC-QORCZRPOSA-N 392.587 4.392 0 40 GIAB CC(C)COC1CCN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1 106627796 QDHUMDPLTBZAJC-UHFFFAOYSA-N 396.318 4.456 0 40 GIAB CC1(C)OC[C@@H]([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1 123282937 POPWCUOLVRXTBA-ABZLFWAFSA-N 390.564 4.337 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 222676266 CRWMHQHZYXOJQH-SFHVURJKSA-N 398.572 4.419 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 222803163 OUORUKOTYWWAAR-RBUKOAKNSA-N 393.468 4.032 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCCc1ccc(OC)c(OC)c1 222969611 BBLHOWMMOGTIDO-LJQANCHMSA-N 385.504 4.227 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223718295 DFNMQRXDVACECE-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c1 224134741 GFYFAHNMXZVROB-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224386 YQSNIWFDKIWKAU-NRFANRHFSA-N 380.532 4.260 0 40 GIAB CCOc1ccccc1N(CC)S(=O)(=O)c1ccc(Br)cc1 224726441 ZOLPETMUFMVZDO-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224788799 BKPRHVPHUUKBGA-QHCPKHFHSA-N 392.543 4.485 0 40 GIAB COc1ccc(CNC(=O)CCc2c(Cl)cccc2Cl)c(OC)c1OC 225358675 BNARYDCSXGFEPQ-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[C@H](N2CCc3ccccc3C2)C1 225687658 WFIUUSJWSFSMBE-IBGZPJMESA-N 389.421 4.370 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807556 KZWIPDTVVDPCMH-LRAJWGHMSA-N 377.481 4.184 0 40 GIAB CCCC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(=O)NCC)CC1 257249119 JGWPNUHHLMVKRC-UHFFFAOYSA-N 392.543 4.441 0 40 GIAB O=C(N1CCC[C@H](Cc2cccnc2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257333679 YCPLTLYDVOHEQG-LJQANCHMSA-N 398.934 4.265 0 40 GIAB CC(C)Cn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccccc1 409118298 PPRPOPUWNRHTHX-CALCHBBNSA-N 386.565 4.483 0 40 GIAB COc1ccc(-c2nc3c(s2)[C@H](NC(=O)Cc2ccc(F)cn2)CCC3)cc1 585083015 AKEXZCDVKYZKES-QGZVFWFLSA-N 397.475 4.089 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc3ccccc3n2CC)c1C 11329172 JQUFDNSNHDGOLF-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB COc1cc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)ccc1OCCC(C)C 11692658 OYGQWZQOMCPWFI-UHFFFAOYSA-N 381.472 4.466 0 40 GIAB CC(C)CCNC(=O)c1c(N)n(-c2ccccc2F)c2nc3ccccc3nc12 2399339 YACXOBXBUHENAB-UHFFFAOYSA-N 391.450 4.071 0 40 GIAB O=C(O)C1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)CC1 2528853 ZMEGQQXHTZDBKM-UHFFFAOYSA-N 387.842 4.090 0 40 GIAB CCc1ccccc1NC(=S)N1CCC(NC(=O)c2cccc(C)c2)CC1 4857565 KHGAMWRWHCWIEW-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1 6563492 WMGOOLZVIPMBKB-UHFFFAOYSA-N 390.892 4.463 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)Nc1nnc(SCC(=O)c2ccccc2)s1 2694986 BUNNAAPUQXTCBI-DHZHZOJOSA-N 399.472 4.304 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102386237 XHQLPICLBCPDMP-XKIVJUNCSA-N 395.474 4.376 0 40 GIAB CCCSc1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)cn1 100765676 JJQMNJMMWXXYQU-RTBURBONSA-N 387.524 4.132 0 40 GIAB Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3ccccc32)cc1 10338783 KCUSJITXAZDEPJ-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C 8074772 AQXZIWYLBSIIDQ-UHFFFAOYSA-N 387.501 4.006 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 8372217 KXBIEOVIPBWNNL-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Cn1ccnc1[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 9637856 VQQLYQHFDNUZSO-HSZRJFAPSA-N 381.479 4.458 0 40 GIAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccccc1 102738040 JEELBLXZKKKFJU-BHIFYINESA-N 384.435 4.046 0 40 GIAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cnn(-c2ccccc2)n1 23118961 YPUBVWAIUGQJGD-UHFFFAOYSA-N 381.848 4.297 0 40 GIAB CSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCCC4 986208 FSVWXUWRVZHRCI-UHFFFAOYSA-N 382.514 4.004 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3ccccc3n2)cc1 997414 RGVHRTBJVKGVCC-GOSISDBHSA-N 376.456 4.209 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(C3CCCC3)c3nc4ccccc4n32)cc1 23382332 JLNCHIZMALFQGW-FQEVSTJZSA-N 388.471 4.204 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1 1093811 LYTSCHVYRPEOJB-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB C[C@@H](NCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccccc1Br 23732163 HFZFZFHLXTWEHN-SNVBAGLBSA-N 392.684 4.190 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)NCc2ccccc2CN2CCCC2)c1 24190292 QTSWIDMFTXKMIW-UHFFFAOYSA-N 378.516 4.179 0 40 GIAB Cc1cc(N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)n2nc(C(F)(F)F)nc2n1 58045632 DSPAHDPBSOHCLI-IINYFYTJSA-N 391.397 4.337 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cn(Cc2cccnc2)c(=O)c2ccccc12 1395583 WBSYDWUQHJMESG-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB CCc1nnsc1C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 22879172 SPWJOFXLDHLZEZ-VUXUOOGWSA-N 375.497 4.128 0 40 GIAB O=S(=O)(c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccc(F)c1 89847720 MKFVVRNVKOJXNI-SFHVURJKSA-N 386.473 4.427 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CC=C(c2ccc(O)cc2)CC1 57841867 AGTMQUDHVOPZDJ-UHFFFAOYSA-N 385.847 4.136 0 40 GIAB Cc1ccc(-c2nonc2NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 27584706 ZNXLXMHWJTUEOI-UHFFFAOYSA-N 378.363 4.400 0 40 GIAB CCCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)ns2)cc1 27793629 HQDDZRKJMAXNKP-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccncc2)c1 58343765 IXRADJCYNGXPJA-UZLBHIALSA-N 396.491 4.051 0 40 GIAB CC(C)[C@@H]1Nc2ccccc2C(=O)N1CCCC(=O)Nc1ccc2[nH]ccc2c1 62001569 PZPLYNLQPKTXCK-JOCHJYFZSA-N 390.487 4.437 0 40 GIAB biogenic Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2Cl)cc1 409246192 GFELIKLDQJIFKS-UHFFFAOYSA-N 388.920 4.437 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc(O)cc2)n2ncc(-c3ccccc3)c2n1 2395367 HJHOVJFBKGDGPM-UHFFFAOYSA-N 390.468 4.141 0 40 GIAB COc1ccc(Cc2nn3c(-c4ccccc4Cl)nnc3s2)cc1OC 2352708 WQPOYRLKAUPNFH-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)CC[C@@H](C)C3 2439755 GNCVALDGFDURDG-SNVBAGLBSA-N 378.457 4.137 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2400080 MBJDJLMCIPEJBZ-ZDUSSCGKSA-N 392.434 4.309 0 40 GIAB C[C@@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(F)c1 12769104 QBBWIDWFQGTUQD-OAHLLOKOSA-N 394.450 4.217 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)c(OC)c1 12820651 BYQQEYTVOVVPKQ-SFHVURJKSA-N 383.423 4.230 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 3533883 IOOQHZNUCQGZIM-UHFFFAOYSA-N 397.740 4.426 0 40 GIAB O=C(NCCc1cnc[nH]1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13723882 AYMFOAUQTLQSSG-UHFFFAOYSA-N 376.847 4.251 0 40 GIAB O=C(CS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 4740841 RBMVOPRAZLPKDH-UHFFFAOYSA-N 389.270 4.259 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1 4816777 GWPWLRDRGBFBNY-MOPGFXCFSA-N 396.878 4.418 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3Cl)=NN12 4994680 NACLAKDJFSVXCU-HXUWFJFHSA-N 395.890 4.222 0 40 GIAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)O[C@H](C(=O)NC1CC1)c1ccccc1 7180452 NDBSWSJMVDPDIJ-CWRQFWGNSA-N 389.373 4.282 0 40 GIAB O=C(CSc1ncnc2[nH]ncc12)N1c2ccccc2Sc2ccccc21 7109666 ZADUZJGMEQDCJA-UHFFFAOYSA-N 391.481 4.275 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)ccc21 7688626 JNXORIQXOGNOBE-UHFFFAOYSA-N 385.399 4.105 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cccc(Br)c1 7725758 WCDLBMYSCBZSFP-UHFFFAOYSA-N 389.249 4.276 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccccc1OC)C3 19882367 SVOUJOILBPRFLP-UHFFFAOYSA-N 385.847 4.370 0 40 GIAB Cc1ccccc1Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1 9669269 CWOSRHAGSFOOHK-UHFFFAOYSA-N 381.486 4.119 0 40 GIAB Cc1[nH]nc(C(=O)N[C@@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)c1C 72285747 WJCZRPDVFXFTQK-HNNXBMFYSA-N 377.448 4.162 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Cl)cc2)o1 27975096 LYYGWCWEMMGHGP-UHFFFAOYSA-N 385.803 4.171 0 40 GIAB O=C(CN[C@@H]1CCC[C@H]1c1ccc(F)cc1)NCCc1nc2ccccc2s1 95941408 QUHANVLSAYSEBN-ZWKOTPCHSA-N 397.519 4.020 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N(C)c1ccccc1 27177976 SEJPTCONSIFFGH-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1F 408707189 HYCZDKTVFBQWTG-GFCCVEGCSA-N 380.341 4.145 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc3cc(F)ccc3[nH]2)N2CCCCC2)cc1 32759018 PLTHLILPIJDRSU-QFIPXVFZSA-N 395.478 4.273 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(C[C@@H]1CCC=CO1)[C@H]3c1cccnc1 72341982 IQNCEWVYHGYEEK-MBSDFSHPSA-N 375.472 4.212 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21CC(O)=Nc2c1cnn2Cc1ccccc1Cl 32106177 JMDHPQVPIIOGGG-OAQYLSRUSA-N 392.846 4.123 0 40 GIAB O=C(NC(Cc1ccccc1)Cc1ccccc1)N[C@@H](CO)c1ccc(F)cc1 554515198 GVIQQTFMPIKKTF-QHCPKHFHSA-N 392.474 4.012 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(Cc1cccc(Cl)c1)Cc1ccco1 32594222 VALFIICGCFATCF-HXUWFJFHSA-N 383.831 4.302 0 40 GIAB O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCN(Cc2ccccc2)CC1 225258319 POWVRWIWMLNMHT-UHFFFAOYSA-N 396.494 4.188 0 40 GIAB FC(F)(F)c1ccc(Cl)c(Nc2ncnc3c2cnn3C2CCNCC2)c1 228928478 JEYHBNOJWUWPQB-UHFFFAOYSA-N 396.804 4.167 0 40 GIAB Cc1cc(F)ccc1NC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 42646227 UBDZLQSPJDOHFL-UHFFFAOYSA-N 376.431 4.021 0 40 GIAB CCOc1ccc(-c2nnc3sc(NC(=O)c4ccc(Cl)cc4)nn23)cc1 41108772 DSJBRIDFXAYCOJ-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB CCN(c1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224362443 TYEVLDQWMWDEHC-UHFFFAOYSA-N 394.496 4.178 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl 222495930 HYWVZRCDKGVNQU-UHFFFAOYSA-N 394.924 4.113 0 40 GIAB COc1ccc(NC(=O)N[C@H](C)c2cccc(Br)c2)cc1OC 40097623 RYEPDJWFVJTFAA-LLVKDONJSA-N 379.254 4.349 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)n1 225294128 PPQCUVZEKHTCHR-UHFFFAOYSA-N 383.879 4.010 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222704053 ASMFWCBPJGFPAB-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CCCc1nnsc1C(=O)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1 90613810 ZGOSBLPDKQHKIF-AWEZNQCLSA-N 386.304 4.011 0 40 GIAB CC(C)(CNC(=O)Cc1cscn1)c1ccc(Br)cc1Cl 585110284 UYPZBLCAKVBEQK-UHFFFAOYSA-N 387.730 4.196 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(O[C@@H]2CCOC2)c(Cl)c1 253397663 FXRVPAGGLZYOQP-CYBMUJFWSA-N 386.757 4.174 0 40 GIAB COc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OC(F)F 257295917 RALISIXGLNYYCA-QPNURLTJSA-N 397.462 4.458 0 40 GIAB C[C@]1(O)CCN(C(=O)c2ccccc2Cl)C[C@@H]1Oc1ccc(Cl)cc1 257344704 ZYJCQJITYXTHRH-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB O=S(=O)(Nc1cccc(CN2CCCC2)c1)c1cccc(C(F)(F)F)c1 1254283922 MKYQMJGXOFAIKG-UHFFFAOYSA-N 384.423 4.102 0 40 GIAB C[C@]12COC[C@@H]1CN(C(=O)c1oc3ccccc3c1COc1ccccc1)C2 618723328 LFSASCDSTMMBQI-HJPURHCSSA-N 377.440 4.120 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)NCc3ccc(-c4ccoc4)cc3)cc2)co1 390829153 DCRPSTSAYHAGPU-UHFFFAOYSA-N 394.452 4.389 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CC1 585288063 VHWZPWBOIKNBFL-DRSNIGMVSA-N 397.506 4.012 0 40 GIAB CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@]1=O 5721985 KVDDCNDTBYRYTC-ACIYMAINSA-N 398.528 4.220 0 40 GIAB CCc1cccc(CC)c1NC(=O)CCc1nc(-c2ccc(OC)cc2)no1 11470197 XCKIGIIXLBEDTG-UHFFFAOYSA-N 379.460 4.441 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 12909265 MYVDWLZXAZTTNO-LBPRGKRZSA-N 398.887 4.198 0 40 GIAB Cc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c(C)c1 14582554 KOXKUGSCPDSZRE-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB O=c1cc(CN2CCCc3ccccc32)nc2sc(C3CCCCC3)nn12 15731918 IKKLJKBFJHMDJV-UHFFFAOYSA-N 380.517 4.152 0 40 GIAB CC(C)CC(=O)N1CC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19446180 UNMBIQYVSMTSHR-QHCPKHFHSA-N 398.572 4.311 0 40 GIAB O=C(C[C@@H]1C(=O)N(C2CCCCC2)c2nc3ccccc3n21)Nc1ccccc1 19817399 DCQLCGYYXRIZRW-HXUWFJFHSA-N 388.471 4.286 0 40 GIAB CCOCCP(CCOCC)CCP(CCOCC)CCOCC 3780929 QCWJONLQSHEGEJ-UHFFFAOYSA-N 382.462 4.096 0 40 GIAB world Cn1c(-c2ccc(F)cc2)c[nH]/c1=N\C(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 35316567 CTXFTQZUJNEWIW-CQSZACIVSA-N 396.466 4.039 0 40 GIAB Cc1ccc(Cc2nnc(SCc3ccc(Cl)cc3Cl)n2N)cc1 226299556 LVWGGOOYTZMZOT-UHFFFAOYSA-N 379.316 4.490 0 40 GIAB Cc1cc(C(F)F)nn1CC(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1 19119173 FXEFIBYJWHKCCV-QGZVFWFLSA-N 384.430 4.084 0 40 GIAB O=C(CSc1ncccn1)N1c2ccccc2SC[C@@H]1c1ccccc1 6986870 MJYODCVVEJGVDB-QGZVFWFLSA-N 379.510 4.449 0 40 GIAB O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1c[nH]c2ccccc12 238831780 GBVHIQALWNVGEQ-UHFFFAOYSA-N 391.500 4.018 0 40 GIAB C[C@H](Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)c1ccccc1 4088037 RGONVOZDTKCSGV-NSHDSACASA-N 385.470 4.372 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)c(C)c1 4479297 LDJMBOUVKFSDSR-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)CSc3ccc(F)cc3)sc2c1 4496714 CKZDTDPGCMURCR-UHFFFAOYSA-N 375.450 4.125 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2cccs2)cc1)c1ccccc1Cl 1775978498 SLBQZZZWRNEGIC-MRXNPFEDSA-N 393.917 4.080 0 40 GIAB Cc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1-c1ccccc1 23143769 WMYJXHCEUKQAOA-UHFFFAOYSA-N 383.451 4.265 0 40 GIAB COc1cc(C)c(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)cc1OC 15606171 ISAIINGRHCRUBZ-UHFFFAOYSA-N 388.851 4.045 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N(C)Cc1ccc(SC)cc1 40009580 PELZQDSGUKFBIO-UHFFFAOYSA-N 385.558 4.280 0 40 GIAB O=S(=O)(Cc1coc(-c2ccc(F)cc2)n1)Cc1ccc(F)cc1Cl 40060016 BAQAVPVXQLVNCR-UHFFFAOYSA-N 383.803 4.388 0 40 GIAB CSc1ccccc1NC(=O)CCN1CCO[C@@H](c2ccc(Cl)cc2)C1 40154722 NZTQMOGBWDTYKB-GOSISDBHSA-N 390.936 4.464 0 40 GIAB O=C(NCCSCc1cccs1)Nc1ccc(N2CCCCC2)nc1 40120899 PVAVJSGYBULPMG-UHFFFAOYSA-N 376.551 4.188 0 40 GIAB CC(C)c1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2C(F)(F)F)c1 40105993 KTEBNIMYBBTPNC-UHFFFAOYSA-N 399.434 4.382 0 40 GIAB CCCCCn1c(=O)c(C(=O)Nc2ccc(F)c(F)c2)c(O)c2ccccc21 100562550 DCBDUEIMCFGBLL-UHFFFAOYSA-N 386.398 4.428 0 40 GIAB C[C@@H](NC(=O)c1cc(N)cc(C(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1 992974 UHAGQHCNNYFFSX-IAGOWNOFSA-N 387.483 4.251 0 40 GIAB Cc1cccc2cc(CN(CCc3ccccc3)C(=O)c3ccco3)c(=O)[nH]c12 1346806 OJBSZPMVHQBJRZ-UHFFFAOYSA-N 386.451 4.315 0 40 GIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccccc1Cl 1511012 OALFFSBBPGIPMV-UHFFFAOYSA-N 390.826 4.241 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c1ncn1c(CCc3ccccc3)nnc21 2432426 QJFKFJAWRCNXPH-UHFFFAOYSA-N 388.862 4.210 0 40 GIAB O=C(COC(=O)c1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1 3230126 SYAWSPQUNRXHKG-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccc(F)cc1 3279811 ZWMSEEGBZXIRLP-UHFFFAOYSA-N 379.387 4.091 0 40 GIAB CC[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2 3288434 ATUVXZFPMYBZEN-IRXDYDNUSA-N 394.515 4.308 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC1CCCCC1 3320002 NULQCSDERSEQLI-UHFFFAOYSA-N 378.428 4.101 0 40 GIAB CCCCn1cc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21 3999892 ZMXHCSLEWMSPDW-LJQANCHMSA-N 376.456 4.497 0 40 GIAB biogenic O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(C(=O)c2ccccc2)cc1 4275954 MLTLWGNQXGOAEM-UHFFFAOYSA-N 387.370 4.359 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccccc1C(F)(F)F 4313599 XXLBSOVETDBFOQ-UHFFFAOYSA-N 398.690 4.178 0 40 GIAB Cc1cccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)c1 4315887 AINRGHMWJSJKNF-UHFFFAOYSA-N 396.446 4.314 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1 4356439 DESTVJLCOZDLHW-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(OC)cc3)cc2s1 4385368 RFFLVKSRCRVHLV-UHFFFAOYSA-N 399.472 4.061 0 40 GIAB O=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12)C(F)(F)F 4450113 IJWABOPHBHDANZ-UHFFFAOYSA-N 377.318 4.194 0 40 GIAB Cc1ccc(OCCOCCOc2ccc(Br)cc2C=O)cc1 4503128 QKFDXXZWHVWBSX-UHFFFAOYSA-N 379.250 4.044 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)o3)n2)cc1 4828274 CVNDVPOGONRADU-UHFFFAOYSA-N 398.469 4.492 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2)cc1OC 4854199 YAKRNGSGGYKRCF-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)C(C)C)c1 5107051 NAOTWQPZMXYCHM-UHFFFAOYSA-N 382.416 4.297 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4F)c(=O)c23)s1 5352018 IHIARDYBGUKNMG-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1 5683369 HERMXEBOMKHBEB-UHFFFAOYSA-N 383.498 4.011 0 40 GIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Oc3ccccc3)c2)n1 6313742 VRZFIHKZAFVWGR-UHFFFAOYSA-N 395.484 4.246 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Oc1ccccc1 6370913 DRUIJOLXRUHPNQ-UHFFFAOYSA-N 387.395 4.151 0 40 GIAB COC(=O)C1=NC(S)=N[C@@H](c2ccccc2)[C@H]1c1nc2ccccc2s1 6379198 ZBRZDYNVWPWRBQ-CABCVRRESA-N 381.482 4.035 0 40 GIAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccccc1 6639616 UKDAXNRKUQVKMC-UHFFFAOYSA-N 377.284 4.419 0 40 GIAB CCCCc1cc(=O)oc2cc(OCC(=O)Nc3cccnc3)c(Cl)cc12 6669395 LDGKRQOIMHPIAJ-UHFFFAOYSA-N 386.835 4.202 0 40 GIAB CCc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)C(=O)NC2=S)cc1 6709071 HPXXEHOWJZLQOY-CPNJWEJPSA-N 378.497 4.204 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(F)c(F)c1 6790652 NUVWEFSGOGAYGZ-UHFFFAOYSA-N 392.456 4.159 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1ccccc1I 6890487 UZOGRNMXNAUMCV-INIZCTEOSA-N 377.225 4.099 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1C 6932309 ZJQXBRKCJBJCRP-UHFFFAOYSA-N 394.880 4.081 0 40 GIAB C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc(-n2ccnc2)cc1 7050220 HJEBFMLALYDXOI-GFCCVEGCSA-N 396.299 4.219 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(C)c2C)c1 7238957 KDJWSMHZBFYVEL-UHFFFAOYSA-N 391.562 4.143 0 40 GIAB CCCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1F 7263357 QCXSOAKRELSQLD-UHFFFAOYSA-N 375.835 4.067 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCCCC3)sc2n1 7604212 VDRUDZJFLLCPPU-UHFFFAOYSA-N 376.551 4.030 0 40 GIAB COc1ccc2nc(SCC(=O)Nc3cc(-c4ccc(C)cc4)no3)[nH]c2c1 7901431 PTQWSBSJALZKMG-UHFFFAOYSA-N 394.456 4.266 0 40 GIAB CCOc1cc(CNC[C@@H](C)O)cc(Cl)c1OCc1ccccc1Cl 8254118 MPXSDJYPMDQULK-CYBMUJFWSA-N 384.303 4.442 0 40 GIAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1nc2c(s1)CCC2 8324883 PIFNIIJPZGJTCP-UHFFFAOYSA-N 380.469 4.228 0 40 GIAB COc1ccc(CNC[C@H]2COc3ccccc3O2)cc1OCc1ccccc1 8395476 WFOKSBSFGDVNJF-FQEVSTJZSA-N 391.467 4.204 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O)c1ccccc1 8535288 XEOQUTADODWLMK-OAHLLOKOSA-N 388.423 4.128 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 9136258 AUUJINDBCAFTPH-UHFFFAOYSA-N 386.451 4.427 0 40 GIAB COc1ccccc1CN(C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9791757 JFOQFBOFAMSQOZ-NRFANRHFSA-N 384.476 4.005 0 40 GIAB CCOc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@H]21 10216062 SPWLJJVRGBVSOT-OFNKIYASSA-N 387.439 4.428 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)cc2F)cc1C 10642228 VKLPYNMAEBALIR-UHFFFAOYSA-N 390.871 4.407 0 40 GIAB CC(C)c1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1 11694846 FEPAYXGJEZOWOQ-UIAACRFSSA-N 375.476 4.060 0 40 GIAB O=C(c1ccccc1F)N1CC=CC[C@@]2(C(=O)NCc3cccs3)CCC[C@@H]12 12183495 XHSDFDSEZKFNRY-DENIHFKCSA-N 398.503 4.145 0 40 GIAB CN(CCc1ccccn1)c1ncc(-c2cccs2)c(-c2nccs2)n1 12222430 ZCMODJGPQFSACQ-UHFFFAOYSA-N 379.514 4.403 0 40 GIAB CC(C)Cc1ccc([C@H](C)NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 12814704 ZKMJLCGICRHCAN-IBGZPJMESA-N 380.532 4.208 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(C)c(F)c3)n2)s1 12931594 AYXINKATGVYNDA-UHFFFAOYSA-N 389.477 4.208 0 40 GIAB Cc1cc(-c2ccccc2)nc2oc3c(=O)n(CC(=O)c4ccccc4)cnc3c12 13161672 HVWXURCIPLLCON-UHFFFAOYSA-N 395.418 4.396 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711945 NPEDLSLZINFMMA-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=S(=O)(Nc1cnn(Cc2ccccc2)c1)c1cc(Cl)ccc1Cl 14227446 ZBNDRFMCOIOHPT-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB NC(=O)c1ccc(COC(=O)COc2ccc(-c3ccccc3)cc2Cl)cc1 16129928 OLHGXYGASHMBOX-UHFFFAOYSA-N 395.842 4.228 0 40 GIAB COc1cccc(CN2CCCC[C@H]2c2n[nH]cc2-c2onc(C)c2C)c1OC 19557991 OMFLYZHFUFNUTJ-SFHVURJKSA-N 396.491 4.426 0 40 GIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 20455599 ZGVLXWSJXVUBDI-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB CCc1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccccc4)cc3n2)cc1 20611217 GKSJWIHISSZHLF-UHFFFAOYSA-N 392.484 4.092 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3n[nH]cc32)cc1OCc1ccccc1Cl 20745976 KRXNTULVBHTERX-AWEZNQCLSA-N 383.835 4.125 0 40 GIAB O=C(COc1cccc(F)c1)Nc1cccc(NC(=O)Nc2ccccc2)c1 25055491 XOJYOBXOFPFASH-UHFFFAOYSA-N 379.391 4.487 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2ccccc2Cl)cc1 26310973 UMPQGCMJQFERCG-HNNXBMFYSA-N 380.941 4.221 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1nc(Cl)ccc1Cl 27015890 GDWRHNUNQRQFEN-UHFFFAOYSA-N 389.286 4.180 0 40 GIAB Clc1ccc(OCc2cccnc2)c(CNCc2ccc3c(c2)OCO3)c1 27217174 UZIWMYFZZOBINU-UHFFFAOYSA-N 382.847 4.333 0 40 GIAB CN1CCN(C(=O)CSCc2nc3ccccc3s2)[C@@H](c2ccccc2)C1 30029464 WGKHTKAQCYVJNW-GOSISDBHSA-N 397.569 4.045 0 40 GIAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccncc1 32610211 ATTBWSYJCNNCTN-UHFFFAOYSA-N 390.365 4.203 0 40 GIAB O=C(COC(=O)Cc1coc2cc3c(cc12)CCC3)NCCC1=CCCCC1 32957454 DMAFJGDFFNRTGT-UHFFFAOYSA-N 381.472 4.014 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 32975261 YWPUPCSSTATJIJ-OAHLLOKOSA-N 382.419 4.079 0 40 GIAB CCOc1ccccc1N[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O 36635858 SKLXDDBJKDNLIT-ZDUSSCGKSA-N 379.243 4.136 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 38857654 BRLSGAZOWKHKTB-QGZVFWFLSA-N 385.895 4.149 0 40 GIAB CN(Cc1ccc(Br)o1)C(=O)c1ccc(Br)s1 40091084 CLNVMJQROMHJGL-UHFFFAOYSA-N 379.073 4.138 0 40 GIAB CC(C)c1c(C(=O)N[C@@H](C)Cc2ccccc2Cl)cnn1-c1ccccn1 40112075 SLTGZMIFIAVUMI-HNNXBMFYSA-N 382.895 4.405 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccsc2)cc1)c1ccncc1 48355947 KMQKGNNRUQASLS-LJQANCHMSA-N 377.469 4.373 0 40 GIAB Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NC4CCCC4)C3)nn2)cc1C 48990657 VIKGKOHEHFZDIK-LJQANCHMSA-N 378.520 4.036 0 40 GIAB Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccccc4C)CC3)n2)cc1 49403248 CNHVFHHBTYMJRR-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1 49611684 XNNJYPKDJCZVLR-QFIPXVFZSA-N 399.494 4.312 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=S)Nc1ccc(OC(F)F)cc1)C2 54991156 IYFQYFIVMCRVRF-UHFFFAOYSA-N 391.443 4.002 0 40 GIAB CN(C)C(=O)Sc1ccccc1NS(=O)(=O)c1ccc(F)cc1Cl 57785277 PRXGUNSCRFUNDC-UHFFFAOYSA-N 388.873 4.054 0 40 GIAB O=C(CC1CCCCC1)NCC(=O)Nc1cccc(OCc2ccc(F)cc2)c1 58156746 LEYNBHVDHMJRFZ-UHFFFAOYSA-N 398.478 4.430 0 40 GIAB CC(C)c1ccc([C@H](NS(=O)(=O)c2cncc(F)c2)c2cccs2)cc1 60372494 PWVUTLCBVMHOSM-IBGZPJMESA-N 390.505 4.474 0 40 GIAB Cc1c(F)cccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccccn1 67293421 UEKOMRRERBRUAZ-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB CSc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1 71775394 KZIJPLYZZQDAQF-UHFFFAOYSA-N 389.274 4.265 0 40 GIAB Cc1ccc(-n2cc(C(=O)Nc3cnn(CC(F)F)c3)c(C(C)(C)C)n2)cc1 84177500 OTPJLEGMAWRENF-UHFFFAOYSA-N 387.434 4.192 0 40 GIAB O=C(C[S@@](=O)Cc1ccc(C(F)(F)F)cc1)NC1CCCCCCC1 84403274 CWHNJENJWNMTDC-RUZDIDTESA-N 375.456 4.183 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1cccc3c1ccn3C(C)C)CC2 85880034 LFTWOLSRNHFBRB-UHFFFAOYSA-N 378.472 4.438 0 40 GIAB biogenic Cc1ccc([C@@H](CC(=O)OC(C)C)NCc2nnc(-c3ccccc3F)o2)cc1 95462538 XTHUGGCLBLJGAF-LJQANCHMSA-N 397.450 4.357 0 40 GIAB Cc1ccc(/C=C/S(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1 96137260 WGDBENMMUKLICV-CMDGGOBGSA-N 381.379 4.303 0 40 GIAB O=C(CCc1cccnc1)N1CCC[C@]2(CCCN2Cc2cccc(Cl)c2)C1 96214586 IHCMLMJMMFJIGW-QHCPKHFHSA-N 397.950 4.325 0 40 GIAB COc1cc(C(=O)Nc2ccccc2-c2nc(C(C)C)no2)cc(OC)c1OC 96346415 VFVYHBPRUSRZBA-UHFFFAOYSA-N 397.431 4.138 0 40 GIAB CCCCCCn1c(=O)c(C(=O)Nc2ncc(C)s2)c(O)c2ccccc21 100534610 DSPXQODZBNZYIN-UHFFFAOYSA-N 385.489 4.305 0 40 GIAB C[C@]12CC3CC(C(=O)CN4CCN(Cc5ccccc5)CC4)(C1)C[C@](C)(C3)C2 101024245 VNNWMHZYOKLMHR-QYCHZZNASA-N 380.576 4.370 0 40 GIAB CN(C)CC1(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CCNCC1 143382125 XPIMBWMTURCHOI-UHFFFAOYSA-N 393.560 4.132 0 40 GIAB COc1ccc(CCNC(=O)Nc2ccccc2-c2cn3ccccc3n2)cc1 206910281 PQCGMZDHFMAHJG-UHFFFAOYSA-N 386.455 4.374 0 40 GIAB COc1ccccc1OCC(=O)N1CCS[C@H](c2ccccc2Cl)CC1 206992498 LKAYMWVDYGZYEU-IBGZPJMESA-N 391.920 4.434 0 40 GIAB COc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1OC 219281884 SCJJVGPTVRXXIU-GOSISDBHSA-N 383.488 4.363 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1cccc(C)c1C 219310520 DAEKQYWVEMMLDP-APWZRJJASA-N 383.488 4.498 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220494505 RHUOXZOPYVXBIL-FQEVSTJZSA-N 388.533 4.302 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222986335 HZCKGXBNFWETOX-NRFANRHFSA-N 386.923 4.463 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)OC)c1C 224729905 KBGMCLADJMJMSB-OAQYLSRUSA-N 381.472 4.457 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 225502459 LEOMPMJHJWQRLG-HZPDHXFCSA-N 388.533 4.116 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225705675 YHQVWBICCNIMNG-UHFFFAOYSA-N 396.921 4.407 0 40 GIAB COC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C 225807674 GXSMBPXWKGCPMQ-BTYIYWSLSA-N 377.481 4.042 0 40 GIAB CCCOC1(C(=O)Nc2ccc(O[C@H](C)CC)c(C(=O)OC)c2)CCCC1 225849559 QZCPXBXJMGFPPY-OAHLLOKOSA-N 377.481 4.328 0 40 GIAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)C1 226011306 AZJGCDVTXZMJDG-ZDUSSCGKSA-N 381.977 4.376 0 40 GIAB Cc1c(C=O)c2ccccc2n1C(=O)c1ccc(I)cc1 226366687 WUXUAGWKRWXKLV-UHFFFAOYSA-N 389.192 4.055 0 40 GIAB Cc1cccc(CN2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306125560 CTYZLRWHZBBJAY-QFIPXVFZSA-N 383.499 4.479 0 40 GIAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2)cc1)S(C)(=O)=O 409140247 QGQZKKLGJXCVJT-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB CCc1s/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n(C)c1-c1ccccc1 409197061 VCESAXRTTBFDGW-ZZEZOPTASA-N 392.933 4.259 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@@H]2c2nnc(CC(F)(F)F)o2)c2c1CCC2 520970719 GPCCKQRZBYNITA-MRXNPFEDSA-N 393.409 4.339 0 40 GIAB O=C(NCc1nc(C2CCC(F)(F)CC2)no1)c1ccc(C(F)(F)F)cc1 575605861 HSXUPFGAKJAWOI-UHFFFAOYSA-N 389.324 4.311 0 40 GIAB Cc1cc(O[C@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc(C)n1 575608555 GKNSUCOCJDDFIC-INIZCTEOSA-N 394.397 4.188 0 40 GIAB O=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@H](n2cnc3ccccc32)C1 575615900 GWYMRNGWCPZUJY-IBGZPJMESA-N 395.462 4.355 0 40 GIAB CCc1cc(N2CCC(N[C@H](C)c3cc(C)c(OC)c(Cl)c3)CC2)ncn1 585081857 NEOMSIAZAUIFME-OAHLLOKOSA-N 388.943 4.329 0 40 GIAB C[C@H](NC(=O)Cc1cn2c(n1)CCCC2)c1ccc(-c2ccc(F)cc2)cc1 651636360 FMPHHRKAPUWBOR-INIZCTEOSA-N 377.463 4.445 0 40 GIAB Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)[C@H]1CC[C@@H](C2CC2)N1 653121609 ZXCWNDSPGXIVKR-ZWKOTPCHSA-N 392.478 4.157 0 40 GIAB O=C(N[C@@H]1Cc2ccc(C(=O)O)cc2C1)OCC1c2ccccc2-c2ccccc21 685939383 DWLVTLOPSTYFRV-GOSISDBHSA-N 399.446 4.391 0 40 GIAB Cc1cccc2sc(NC(=O)[C@H]3CCCN(c4ccc(C5CC5)nn4)C3)nc12 827736428 JWUBQUQALTXDGD-HNNXBMFYSA-N 393.516 4.127 0 40 GIAB CCOC(=O)c1cc(-c2cc(Br)cc(Br)c2)on1 1857794013 UOCSUWNMNDLARL-UHFFFAOYSA-N 375.016 4.043 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)Nc2ccccc2)C3)cc1 1370537 ANMOEZZZAWXWRI-SFTDATJTSA-N 379.504 4.402 0 40 GIAB CCOP(=O)(OCC)c1nc(Cl)nc(Cl)c1SC(F)(F)F 1613382 KLUCYYLEYSUEII-UHFFFAOYSA-N 385.131 4.287 0 40 GIAB COc1ccccc1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 32691320 ARMSKVFOKHXKPR-AWEZNQCLSA-N 386.496 4.330 0 40 GIAB CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 6021198 PHTRCMJHMPRFNE-HNNXBMFYSA-N 389.879 4.237 0 40 GIAB CCOc1ccc(NC(=O)Cn2nc(COc3ccc(C)cc3)oc2=S)cc1 6963093 XCOAGAKMXALFCM-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)n1 6968582 MLLSDJMSHCVPHB-OQLLNIDSSA-N 389.274 4.389 0 40 GIAB O=C(Cc1c(F)cccc1Cl)OCc1nc(-c2ccc(Cl)cc2)no1 7417377 ARJBSHVTNCVQMO-UHFFFAOYSA-N 381.190 4.468 0 40 GIAB COc1cc2nc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)sc2cc1OC 21558846 NSRNKZITBRYQLT-JTQLQIEISA-N 392.864 4.373 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc(OC)c1OC 9888309 IUSGPHLQXOBLDU-GFCCVEGCSA-N 395.908 4.163 0 40 GIAB Cc1cc(OCC(=O)N2CCCC[C@@H]2CCN2CCCCC2)ccc1Cl 27994746 COOGMUSXSGNMBK-GOSISDBHSA-N 378.944 4.284 0 40 GIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CC[C@H]2CCCC[C@@H]2C1 8368680 UAEFGKSFRWURAX-HUUCEWRRSA-N 378.501 4.406 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@@H]1c1ccncc1 22960277 GTIUJGKZMSZXCQ-CQSZACIVSA-N 390.814 4.280 0 40 GIAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C 23039952 JTMNVXTZWDUJDR-ZBEGNZNMSA-N 380.282 4.397 0 40 GIAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccn1)c1ccccc1 34071224 JBFBLJZYATVKLI-UHFFFAOYSA-N 381.229 4.327 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cc(Br)c[nH]1 24029152 WGXMBGBYZMTOBW-UHFFFAOYSA-N 390.262 4.343 0 40 GIAB CCc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4)CC3)cs2)cc1 24495971 FYACISCCWMPSOK-UHFFFAOYSA-N 391.540 4.331 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cn2ncn(-c3ccccc3)c2=S)c1 12544045 DSJLSQCRCMZSCI-IBGZPJMESA-N 396.516 4.215 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)NCCc1cccs1 12507818 DCXIRYCCWUEHLI-UHFFFAOYSA-N 391.496 4.036 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1 3271957 XWOPOTWZURDBTE-INIZCTEOSA-N 387.892 4.343 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 3212100 NZZXGSPVLDQLJG-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1 3225734 UMYCXUMBYRSCPL-UHFFFAOYSA-N 397.422 4.416 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccnc1Sc1ccccc1)c1cccs1 25664381 WWUADCDVPDYYNV-KRWDZBQOSA-N 383.542 4.327 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1 10120134 JXFZXTCGNZFPCN-UHFFFAOYSA-N 388.423 4.445 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)NCCc1ccc(C(F)(F)F)cc1 26520757 DBKAWJIHCWHNDJ-UHFFFAOYSA-N 384.373 4.107 0 40 GIAB O=C(N[C@@H]1CCc2ccccc21)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 58168030 XSBXZBORHPOUBY-CTNGQTDRSA-N 388.433 4.245 0 40 GIAB COc1ccc(CCN(C)[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 10213286 YEDDRVPOXHSIOX-KRWDZBQOSA-N 384.520 4.329 0 40 GIAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(F)cc2)cc1 2197455 VFBZCUSBSZNWLW-UHFFFAOYSA-N 390.414 4.290 0 40 GIAB COc1c2c(cc3c1[C@H](Nc1cccc(C(F)(F)F)c1)N(C)CC3)OCO2 2136383 CPDQQSCDNOWCPQ-GOSISDBHSA-N 380.366 4.041 0 40 GIAB biogenic COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)Nc3ccc(C)cc3)ccc2c1 12785127 WTRRFLQHVDYVIV-QGZVFWFLSA-N 390.483 4.357 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc1OC 36354696 PMJKCNKFZXPFJQ-CYBMUJFWSA-N 397.406 4.161 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCCSc1ccc(F)cc1 12776085 MYDJRZWAFLANDG-UHFFFAOYSA-N 386.496 4.372 0 40 GIAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 28404929 DDFFLDTVDPJVFK-AWEZNQCLSA-N 377.271 4.289 0 40 GIAB C[C@@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1ccc2ccccc2c1 12870190 PGUSMZPCXQAFPV-QGZVFWFLSA-N 381.520 4.429 0 40 GIAB O=C(c1ccccc1Cl)N1CCC(C(=O)N2CCCc3ccccc32)CC1 12863480 PHSLDRWNVITIDC-UHFFFAOYSA-N 382.891 4.172 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)COc3ccc(Cl)c(C)c3)o2)cs1 12995639 SLIMSISMCDOUGZ-UHFFFAOYSA-N 376.865 4.369 0 40 GIAB Cc1cccc2sc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c(Cl)c12 13012872 PUBJSQOICMJJDX-UHFFFAOYSA-N 397.887 4.372 0 40 GIAB CC(C)=C[C@H]1[C@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)C1(C)C 22007164 XYTSYVPNIIANMJ-WMLDXEAASA-N 393.325 4.051 0 40 GIAB Cc1noc(CSc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)n1 13010705 LNPKZLYSCWTZPB-UHFFFAOYSA-N 388.449 4.083 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccc(C)cc4)nc3C2)c(OC)c1 17207837 GFVUIHYKGWKVTO-OAHLLOKOSA-N 389.455 4.459 0 40 GIAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cc(=O)[nH]c2ccccc12 4473523 KFXZIUMCMCPIAW-HSZRJFAPSA-N 383.403 4.309 0 40 GIAB O=C(Nc1ccccc1OC(F)F)c1ccccc1I 5339620 JHFBRNJAPFNPQJ-UHFFFAOYSA-N 389.139 4.145 0 40 GIAB COc1ccccc1NC(=O)[C@@H](NC(=O)Cc1cccc2ccccc12)C(C)C 6579347 YJDYTFUKHSLLJX-QHCPKHFHSA-N 390.483 4.170 0 40 GIAB Cc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)Nc2cccc(C)c2C)CS3)cc1 6509927 NEMDAYCMPOSRRX-KNQAVFIVSA-N 380.513 4.141 0 40 GIAB COc1ccc(OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1 6670087 PKERVYFICASAIU-UHFFFAOYSA-N 399.454 4.273 0 40 GIAB CC(C)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 5638323 XGSLZJXPDLCNDT-UHFFFAOYSA-N 380.469 4.111 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccs1 4985324 JEWQHNXXDUHNGD-CQSZACIVSA-N 398.557 4.235 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1C(=O)NCc1ccco1 4988573 DGVWFXWEAYESGO-LJQANCHMSA-N 396.418 4.145 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)no1 8942317 FLFLCYOFKCTUHN-UHFFFAOYSA-N 377.322 4.228 0 40 GIAB O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1 67205833 BRADCYKWMSNGIL-UHFFFAOYSA-N 397.475 4.142 0 40 GIAB Cc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3ccc(C)cc3C)c2C)cc1 7592980 SOISGQIIIRKKIZ-UHFFFAOYSA-N 390.531 4.485 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 7986784 GCLQDWKAEBNAPM-SFHVURJKSA-N 381.863 4.102 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H](O)c3ccccc3)cccc2c1=O 9134942 PMZBUEMSZWAZBS-NRFANRHFSA-N 399.446 4.232 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccn2)N1c1nccs1 9328201 GBUQDIKLGOFESX-OAHLLOKOSA-N 395.827 4.048 0 40 GIAB CCOC(=O)c1cnc2cc(OC)ccc2c1OC(=O)c1ccc(Cl)cc1 19897600 CLIUMNXCOPMLNR-UHFFFAOYSA-N 385.803 4.293 0 40 GIAB Cc1cc(N[C@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)ncn1 97009755 UWGMWTVHHCXNKK-LJQANCHMSA-N 387.892 4.043 0 40 GIAB COc1ccc(NC2=NC(=O)S/C2=C\c2cc3ccccc3[nH]c2=O)cc1 72400542 AORDXRMWUGUBCO-BOPFTXTBSA-N 377.425 4.255 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CCC(Cl)=C(Cl)C3)C2)c1 95464948 IPTYOJPEWXRVCN-OAHLLOKOSA-N 395.330 4.077 0 40 GIAB NC(=O)COc1ccccc1C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1 95948377 FHIUFBOSSXOTNR-UHFFFAOYSA-N 397.434 4.018 0 40 GIAB COc1cc2c(cc1/C=C1/SC(=O)N(CC3CCCCC3)C1=O)OCO2 409127822 QMEOZPAEYXDRHA-CAOOACKPSA-N 375.446 4.041 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(C)cc2)sc2c1CCC2 408576001 QBVWZJBBIJXMGZ-LBPRGKRZSA-N 375.515 4.451 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)N[C@H](C)C12CC3CC(CC(C3)C1)C2 408619681 GYGIVLFREOPBHJ-XSXQVXRUSA-N 386.561 4.213 0 40 GIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)NCCC3CCCC3)C2)cc1 549082455 RVMZAOGXYNGKRF-LJQANCHMSA-N 386.540 4.118 0 40 GIAB O=C(NCCc1nc2cc(Cl)ccc2s1)c1csc([C@H]2CCCO2)n1 534417215 SOSZXRNLHXZKPF-CYBMUJFWSA-N 393.921 4.230 0 40 GIAB CCc1nccn1-c1cccc(C2CCN(Cc3ccc(OC)cc3)CC2)n1 72378686 PLKXRZOPQNAYKO-UHFFFAOYSA-N 376.504 4.218 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CCCN1C(=O)c1ccco1 32754789 VTVMWLJSIAOBNY-IBGZPJMESA-N 375.428 4.267 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@@H](C)c3ccccc3)CCCC2)c1 32855975 FIKIFIRLXOOFRJ-SFHVURJKSA-N 385.529 4.267 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 222412135 KBONCJADFRBLFQ-NRFANRHFSA-N 384.495 4.009 0 40 GIAB COc1ccc(-c2nc3ccc(N(C)C(=O)C(F)(F)F)cc3o2)cc1OC 226271838 FLGKEVBZORPWCG-UHFFFAOYSA-N 380.322 4.037 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1CN1CCCC1 224787703 BBOCFWQYODEGBO-NRFANRHFSA-N 386.923 4.410 0 40 GIAB COc1cc(Cl)c([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222603597 OEGBNFGSZGMKFW-NBHSMZAVSA-N 389.908 4.342 0 40 GIAB CCCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccccc2)CC1 44851583 PPFJFBMVIILTDK-UHFFFAOYSA-N 394.559 4.436 0 40 GIAB O=C(c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)N1CCCC1 224064702 VIRUNCHXNIANJX-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225606641 DQOADUXGWNEWDM-JOCHJYFZSA-N 376.541 4.187 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=O)CSCc1ccc(Cl)cc1F 225100471 SNRKJXMACJZINI-CYBMUJFWSA-N 397.899 4.305 0 40 GIAB Cc1cccc(CSCCNC(=S)Nc2cccc(N3CCCC3=O)c2)c1 225339151 DGMHZZFNWKAPGW-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB Cc1cccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1C 223933447 OWZPBUMZLOVAMI-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2cccc(Br)c2)c1 225765905 ZANYYLBRAJPQFV-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB Cc1ccc(NC(=O)c2cc3c(s2)CCN3C(=O)c2ccc(F)cc2)cn1 96264558 CONHWNCDMBHXEY-UHFFFAOYSA-N 381.432 4.046 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 95482446 NVEQFVDHZSQTSE-KRWDZBQOSA-N 383.423 4.000 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3ccnc(-c4c(C)noc4C)c3)CC2)cn1 257247697 JABMBQCTWFEHLH-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB COc1cc(N2CCOC(C)(C)C2)ccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 585081217 ITIIMYRTIBKKLY-ICSRJNTNSA-N 394.515 4.443 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2CC(=O)N1CCC(c2noc(C(C)C)n2)CC1 585085677 MPILBWHCPYRBTR-GOSISDBHSA-N 397.519 4.418 0 40 GIAB C[C@]1(c2ncc(Cc3ccccc3F)o2)CCCN(C(=O)c2cncs2)C1 257328648 XGOOSBGNHAHJFA-FQEVSTJZSA-N 385.464 4.055 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257289101 PWZFPGSOZWYOCE-KRWDZBQOSA-N 384.867 4.020 0 40 GIAB C[C@@H](OC(=O)c1ccccc1)C(=O)OCCCCCC(=O)OCc1ccccc1 263583709 URTKBPOZBABYNW-GOSISDBHSA-N 398.455 4.079 0 40 GIAB CC[C@@H](C)NC(=O)c1cccc(CNC(=O)N2CC3(CC=CC3)[C@@H]2C(C)C)c1 645164322 XGAKDXVZSWGGHB-XLIONFOSSA-N 383.536 4.101 0 40 GIAB C[C@H](NCC(=O)Nc1cccc(Br)c1)c1ccc(C(F)F)nc1 1616043888 JKHBHZXLELOETH-JTQLQIEISA-N 384.224 4.071 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CNc3ccc(OC)cc3)C2=O)cc1 3109181 SFQOLCTVEZEQHJ-LDADJPATSA-N 384.457 4.200 0 40 GIAB CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCCC1 14001091 BGVNWXFDBYLMNO-UHFFFAOYSA-N 380.488 4.454 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2cnn(Cc3cccc4ccccc34)c2)cc1 14228166 IMXPTFXSNKWQFB-UHFFFAOYSA-N 391.496 4.448 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)CCc3ccc(-c4ccccc4F)o3)cc2NC1=O 14245153 PRPNDGOUKYSXDP-CYBMUJFWSA-N 394.402 4.376 0 40 GIAB COc1ccc([C@@H]2CN(C(=O)C3CCCC3)[C@H]3CCN(C4CCCC4)C[C@H]32)cc1 19557292 PLNPXIHNQFRJQF-HJOGWXRNSA-N 396.575 4.444 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H](c1cccnc1)N1CCN(c2ccccn2)CC1 4192060 BYCMQZJACVEHRI-XMMPIXPASA-N 383.499 4.178 0 40 GIAB C[C@H](N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(Cl)cc1Cl 30282948 PRXSLNLPJIDJFU-LIRRHRJNSA-N 393.314 4.244 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)N3CCC[C@H](C(=O)Nc4ccccc4)C3)o2)c1 36392724 RJNZOEHTMMEVHE-HKUYNNGSSA-N 390.487 4.457 0 40 GIAB O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1)N1CCCCCC1 720717 KIUDLBAIUSIRHR-UHFFFAOYSA-N 394.809 4.294 0 40 GIAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccccc1F 4036362 UTXKKUQVFGWIRQ-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccc(-c4ccccc4)cc3)c(=O)[nH]c2c1 4032840 CYOJPLQQQGCUON-UHFFFAOYSA-N 382.463 4.476 0 40 GIAB COc1cccc(-n2c(SCc3ccccc3C)nc3c(c2=O)SCC3)c1 4358915 BMLHPHZCBBFLKG-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(F)cc1F 9038596 PQNXCUWQMZTPKA-UHFFFAOYSA-N 392.405 4.416 0 40 GIAB COc1ccc(CNC(=O)c2csc(NC(=O)Nc3ccc(C)cc3)n2)cc1 9317766 SEVDYGOMJDHNAN-UHFFFAOYSA-N 396.472 4.034 0 40 GIAB COc1ccc(C(=O)/N=c2/sc3c4ccccc4ccc3n2C)c(OC)c1 11852832 RBJANXGQVZAVBV-QURGRASLSA-N 378.453 4.151 0 40 GIAB COc1ccc(Br)c(C(=O)N2CCS[C@H](c3ccco3)CC2)c1 207005349 UKMUBIHSMSKZEO-INIZCTEOSA-N 396.306 4.371 0 40 GIAB O=C(NC[C@@](O)(c1ccccc1)C1CCOCC1)c1cc(Cl)ccc1Cl 575612473 MPHNYNBAULJKIQ-HXUWFJFHSA-N 394.298 4.038 0 40 GIAB CCOCCCNC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1 30822333 OSZCUKXQZQXSAV-JOCHJYFZSA-N 382.529 4.340 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(COCC(F)(F)F)cc1 11484208 HYHSUVNQJJMOMY-UHFFFAOYSA-N 376.378 4.485 0 40 GIAB O=C(NCc1ccccc1COc1ccccc1)c1cc(=O)c2ccccc2o1 11454162 AMNFXVZNGMAGOV-UHFFFAOYSA-N 385.419 4.302 0 40 GIAB Cc1cccc(C(=O)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 790243 PGKKAUDRDDDQCC-UHFFFAOYSA-N 397.478 4.383 0 40 GIAB Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)c(C)s3)n12 877121 GPNFYWPVSKOZMQ-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB CCN(CC)CCOC(=O)C(O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1 1768936 FFHJBKPYWJQGBE-UHFFFAOYSA-N 383.532 4.041 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12 4898229 BCKGYXDBMDASFH-CQSZACIVSA-N 397.548 4.068 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)c3c(C)[nH]c4ccccc34)n2)cc1 6141575 OVUQMYMSRHZSJC-UHFFFAOYSA-N 378.457 4.245 0 40 GIAB Cc1ccc(SCCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 32744993 TYWKFBIZBZJWCB-UHFFFAOYSA-N 382.529 4.355 0 40 GIAB NC(=O)c1cccc(CNc2ncnc3cc(-c4ccc(F)cc4)sc23)c1 32829774 RMFZVJSUAQPFOZ-UHFFFAOYSA-N 378.432 4.208 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2C)cc1 32860201 YSXWJGTXKUZQAG-UHFFFAOYSA-N 390.505 4.179 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(F)c(F)c1 2644403 GVBXHMLRHMGEGX-UHFFFAOYSA-N 378.429 4.291 0 40 GIAB CN(Cc1cccs1)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 29980399 RTWIZBRUQWZNOX-UHFFFAOYSA-N 380.448 4.136 0 40 GIAB CCc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2F)N(C)C)cc1 22684275 PCQXTWYZGKWQFC-GOSISDBHSA-N 393.300 4.183 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605081 SPTSMGCBLLAFQU-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1 21786157 BXICPEYXEHVMNS-UHFFFAOYSA-N 386.791 4.027 0 40 GIAB Clc1ccccc1CN1CCO[C@@H](CSc2ncnc3sccc23)C1 23989925 DSIHCVZUAQJZBE-CQSZACIVSA-N 391.949 4.338 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)c1 1104826 MDQNKXJFWKCRDV-UHFFFAOYSA-N 393.468 4.276 0 40 GIAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)C(C)C 12322418 OTYOVDHVYTUOTN-UHFFFAOYSA-N 376.522 4.332 0 40 GIAB CCS(=O)(=O)c1ccc2nc(Nc3ccc(C)cc3Br)oc2c1 1428290 HXYZIXHKZJYRHW-UHFFFAOYSA-N 395.278 4.436 0 40 GIAB COc1ccc2oc(C(=O)N[C@@H](c3ccccn3)[C@H]3CC[C@H](CN)CC3)cc2c1 100750256 CTPLEIBUVGDGCS-ZMPRRUGASA-N 393.487 4.073 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCc3cccc(Cl)c3)c2C)cc1Cl 51317800 UCJRMAGNOLNKHW-UHFFFAOYSA-N 375.259 4.121 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(F)cc1F)O[C@H](C)C2 12586204 QHPLFDUNBDIBCQ-VXGBXAGGSA-N 376.403 4.126 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2 44892659 NGCQPRRRGCJECW-KRWDZBQOSA-N 398.532 4.075 0 40 GIAB CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4F)sc3nc2C1 2239150 RNHAXULRGYBZKW-UHFFFAOYSA-N 383.448 4.425 0 40 GIAB Cc1cc(CNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)ccc1F 10552775 GFPNWQGOPVTCPF-UHFFFAOYSA-N 390.462 4.196 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F 3398225 LXOBDSJEPADHOT-UHFFFAOYSA-N 378.359 4.059 0 40 GIAB COc1ccccc1[C@H](CNC(=S)Nc1cccc(C)c1C)N1CCCC1 3351576 RBRXQWLXUCHAII-FQEVSTJZSA-N 383.561 4.436 0 40 GIAB Cc1cc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)ccc1Br 12778174 GEKQIKZQDBXTPC-AWEZNQCLSA-N 387.277 4.287 0 40 GIAB COc1cc(OC)c(NC(=O)c2cnn(-c3cccc(C)c3)c2C)cc1Cl 12821710 GKHPKCBBLUTGLD-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB COc1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1 67258380 QVINKTAZZOJBHO-UHFFFAOYSA-N 389.480 4.141 0 40 GIAB CC[C@H](CO)Nc1ncnc2scc(-c3ccc(Br)cc3)c12 12985235 HEJANVKVJHOEJZ-GFCCVEGCSA-N 378.295 4.304 0 40 GIAB O=C(NCCc1ccccc1F)c1cn(-c2ccccc2)nc1-c1cccnc1 8352434 YOUZAWOGKGNNBV-UHFFFAOYSA-N 386.430 4.046 0 40 GIAB CN(C)S(=O)(=O)c1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1 5150070 HIVQDJGKNFOPQP-UHFFFAOYSA-N 378.906 4.381 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)OCc1ncc(-c2ccccc2)o1 17257363 PBHVOHGWNYELPC-UHFFFAOYSA-N 399.830 4.442 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)s1 4555135 RSRSPWONYMHLKM-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCSCc1ccccc1F 14247128 FRQPYTGHCCPVMO-UHFFFAOYSA-N 386.496 4.123 0 40 GIAB O=C(COc1ccc(Cl)c2ccccc12)Nc1ccc(N2CCOCC2)cc1 5688929 JIPOQZRRSCMSHL-UHFFFAOYSA-N 396.874 4.347 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(C)cc1 6744835 FGPZLKIVCJYNBU-QFIPXVFZSA-N 391.471 4.063 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)C1(c2ccccc2F)CCCC1 4933200 WYVCFVITWGRODR-UHFFFAOYSA-N 385.435 4.218 0 40 GIAB C[C@@H](OC(=O)c1cc2c(F)cccc2s1)C(=O)Nc1ccc(Cl)cn1 7250936 MZKSWYQVSZMPSQ-SECBINFHSA-N 378.812 4.273 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCc1ccccc1OC(F)(F)F 9735088 BYYADHKUCHYSIU-UHFFFAOYSA-N 398.406 4.234 0 40 GIAB C[C@@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 9420302 WKMWJZXGTSFOOY-CYBMUJFWSA-N 381.407 4.161 0 40 GIAB CC(=O)NC(C)(C)c1noc(-c2sc(-c3ccc(Cl)cc3)nc2C)n1 71905157 OAIZVXIFYQNWLT-UHFFFAOYSA-N 376.869 4.193 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NC(=O)CCc2ccc(Cl)cc2)c1C 71946921 OLZQXMLTERYUCW-UHFFFAOYSA-N 379.909 4.011 0 40 GIAB O=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCC[C@H]1c1cccc(F)c1 95364886 NDZMTQRSASWBAW-LSDHHAIUSA-N 378.856 4.397 0 40 GIAB CC[C@@H](C)n1ncc2c(C(=O)Nc3nc(-c4cccnc4)cs3)cc(C)nc21 95958445 PFAOHDOWRREQFT-CYBMUJFWSA-N 392.488 4.482 0 40 GIAB CSc1cnn(-c2ccccc2)c1NC(=O)c1cccc(-n2cccn2)c1 95965062 YODIIZHONLGFRT-UHFFFAOYSA-N 375.457 4.032 0 40 GIAB CCOc1c(Cl)cc(C(=O)N2CCCC[C@@H]2c2cccn2C)cc1OC 78971494 QEELQFZRDSYCCW-QGZVFWFLSA-N 376.884 4.453 0 40 GIAB Cc1nc(C2(NC(=O)CCCOc3ccc(Cl)cc3C)CCCCC2)no1 29057688 YAFMKFFJBUOXLU-UHFFFAOYSA-N 391.899 4.475 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c1C 26843658 DAPDGNUZEXVERJ-UHFFFAOYSA-N 392.952 4.085 0 40 GIAB c1cc(C2(c3ccc(OC[C@@H]4CO4)cc3)CCCCC2)ccc1OC[C@@H]1CO1 34233769 VDPPRCNXURRGQC-DHIUTWEWSA-N 380.484 4.492 0 40 GIAB Cc1cc(OC(F)F)c(C(=O)NCc2ccc(N3CCC(C)CC3)nc2)s1 510046927 ABPZQQHUOGRFHM-UHFFFAOYSA-N 395.475 4.219 0 40 GIAB CC(C)c1nnc2ccc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nn12 524734397 BEAVIMRHTMXKCI-UHFFFAOYSA-N 396.303 4.285 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccco2)c1)c1ccc(Cl)cc1 30429335 IIHANVVFIWHEMC-UHFFFAOYSA-N 391.876 4.128 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 32720244 KJCZTFIECBRWTI-LBPRGKRZSA-N 396.365 4.186 0 40 GIAB CCCc1nc(S/C(=C/c2cc(Cl)ccc2OC(C)C)C(=O)O)n[nH]1 213387787 LFLMWFIFPMWMNX-NTEUORMPSA-N 381.885 4.416 0 40 GIAB COc1ccc2nc3sc(C(=O)Nc4nc(C)c(C)s4)c(N)c3cc2c1 35311212 YUQOAOVIXCKRMO-UHFFFAOYSA-N 384.486 4.366 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1 32873844 GZGSUVCLPYFHSB-UHFFFAOYSA-N 382.460 4.172 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@H](c2nccnc2-c2ccccc2F)C1 72358629 UCSDBFXAIFHLEM-SFHVURJKSA-N 375.447 4.231 0 40 GIAB COc1ccc2[nH]c([C@H]3CCN(Cc4cccc(OC(F)(F)F)c4)C3)nc2c1 35446818 CDRJTOZNLOESDJ-AWEZNQCLSA-N 391.393 4.460 0 40 GIAB biogenic,in-vitro CCC(=O)N1CCC[C@](Cc2cccc(-c3cccc(F)c3)c2)(C(=O)N(C)C)C1 72391547 URDHEYIVGFNYPZ-XMMPIXPASA-N 396.506 4.142 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44912506 YLOHOZBUOHQMTB-LJQANCHMSA-N 386.923 4.267 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(C)c(C)c3)CC2)cc1 224531616 JVWPJBUGDJOUEJ-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(C)cc1C)S(C)(=O)=O 224646534 FHCMKNOALDLQNN-LJQANCHMSA-N 396.597 4.182 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224006971 SHNQGPMAHGGLGO-CQSZACIVSA-N 394.924 4.368 0 40 GIAB CCCSc1nnc(NC(=O)CCc2ccc(OCC)c(OCC)c2)s1 224017833 SLIPDBNUWKETFX-UHFFFAOYSA-N 395.550 4.409 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223223950 PCCCUVLSLQFPDF-NRFANRHFSA-N 398.522 4.399 0 40 GIAB Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1 43175812 FCRFVPZAXGJLPW-UHFFFAOYSA-N 392.551 4.479 0 40 GIAB investigational CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224995952 AQQFJYKDYWMTIM-UXHICEINSA-N 396.531 4.014 0 40 GIAB CC1(C)CN(C(=O)NCc2csc(-c3ccccc3)n2)[C@@H]1c1cccnc1 578364782 HRGATMVHGLEODX-GOSISDBHSA-N 378.501 4.498 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)C3CCCC3)CC2)c2ccccc21 96242366 CNWWUSXILFPXJY-FQEVSTJZSA-N 396.575 4.483 0 40 GIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)N(C)[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3 245377543 MMLUGARTGRZYLY-FCIXZNIRSA-N 390.483 4.084 0 40 GIAB COCCC(=O)N1CCC[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1 257268075 MKBYSFDHYOBLRK-ILWGZMRPSA-N 377.500 4.205 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)c3cccc(C)c3)CCO2)n1 257230076 GASGOUBKTDFXNT-OAQYLSRUSA-N 391.471 4.130 0 40 GIAB Cn1nc(CNC(=O)C2c3ccccc3Oc3ccccc32)cc1-c1ccco1 90607004 AEIIYMCCRDQABG-UHFFFAOYSA-N 385.423 4.234 0 40 GIAB CN1CCC(N(C[C@H](O)CC(C)(C)C)C(=O)CC/C=C/c2ccccc2)CC1 670395877 LQFUMEQQIOAKMM-QWDXWUACSA-N 386.580 4.200 0 40 GIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1cnc2ccccn12)c1ccccc1 96103000 YPTISWKMMPLDKR-HXOBKFHXSA-N 399.450 4.096 0 40 GIAB COC(=O)c1c(C)nsc1NC(=O)N1CCC[C@H]1c1ccccc1Cl 56342216 AVAFBYUKZAFQIY-ZDUSSCGKSA-N 379.869 4.261 0 40 GIAB CC(C)(C)OC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 12797371 OPLUBLKXDDHYII-UHFFFAOYSA-N 378.428 4.038 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12873493 YYGBFUNTSKNURR-KRWDZBQOSA-N 389.499 4.312 0 40 GIAB O=C(CCCOc1ccccc1F)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1 19350272 JJTXMCRLOFKTNR-IBGZPJMESA-N 394.450 4.134 0 40 GIAB O=C(CN1CCC[C@H](c2ccc(-c3ccccn3)cn2)C1)Nc1ccc(F)cc1 19688672 JORFGIKYBDLKFP-SFHVURJKSA-N 390.462 4.101 0 40 GIAB O=C(NCc1ccc(F)cc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1 35313361 PRIWUVBLWRPSBR-UHFFFAOYSA-N 389.858 4.039 0 40 GIAB COc1ccc([C@@H](OC(=O)c2cccs2)C(=O)NCCc2ccccc2)cc1 4889922 UUSYXKLWQXSUKS-HXUWFJFHSA-N 395.480 4.014 0 40 GIAB COc1ccccc1CNc1ncc(-c2cc(C)no2)c(-c2cccnc2C)n1 12088770 ORMTWFRXRRCMFS-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB O=C(NCc1ccnc(-c2cccs2)c1)c1ccc(OC2CCCC2)nc1 238873142 NJWIVMCUCGCVHM-UHFFFAOYSA-N 379.485 4.457 0 40 GIAB Cc1ccc2c(c1)Cc1c(O)nc(-c3cc(Br)ccc3O)nc1O2 6748478 YAXWBPDJGKGPPR-UHFFFAOYSA-N 385.217 4.322 0 40 GIAB CCOc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12 7424615 IUEVMEJGMPGYLN-UHFFFAOYSA-N 396.472 4.222 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1c(Cl)cccc1Cl 9638574 OVGVRDGEXUSDMS-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccc(Cl)cc3s2)on1 12422329 CXICNXHIZGZOLG-GFCCVEGCSA-N 377.853 4.072 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3ccc4ccccc4c3)no2)cc1OC 12638744 POAUIEOEWCGUKI-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB O=C(Cn1cnc(-c2ccccc2)cc1=O)Nc1ccc(Oc2ccccc2)cc1 13806526 RYGWAPNRRCZTAG-UHFFFAOYSA-N 397.434 4.341 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccsc2)Cc2ccco2)c(C)c1 44225659 LJOHCZGDTQMCSR-UHFFFAOYSA-N 377.487 4.049 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1Cl 226856401 HEHNUPMHXANOQY-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1cc(Cl)cc(Cl)c1 40119916 MYCTWMANIAUCJZ-UHFFFAOYSA-N 385.222 4.363 0 40 GIAB Cc1cc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c2nc3n(c2n1)CCCCC3 30801955 ULFCYBIBHMTWHI-KBPBESRZSA-N 394.441 4.317 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(C(=O)Nc2cccnc2)cc1 31537071 PQAHHTKBMFJGGW-UHFFFAOYSA-N 381.819 4.005 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(Br)c2)c1 678913 MQXYLGSJKCXBDU-UHFFFAOYSA-N 393.306 4.363 0 40 GIAB O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1cccc(Cl)c1 729452 OMXGENZGYLGXLC-GOEBONIOSA-N 382.268 4.334 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901500 SWMOBUHHGCQSJK-VIFPVBQESA-N 375.441 4.231 0 40 GIAB CCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(OC)cc2)n1 1096792 DPCAKAKLJFGYGO-UHFFFAOYSA-N 397.378 4.200 0 40 GIAB CCN(CC)CCC[C@@H](C)Nc1cc(OC)c2nc(C)cc(OC)c2c1OC 1563140 KIQWWLHFEKTYBR-OAHLLOKOSA-N 389.540 4.491 0 40 GIAB COc1ccccc1OCCCC(=O)Nc1nnc(C2CCCCC2)s1 1893046 AYZDOAYAEOUXJO-UHFFFAOYSA-N 375.494 4.392 0 40 GIAB COc1cc(CC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC 2657316 LGNGGCYXWMEMPX-UHFFFAOYSA-N 383.416 4.208 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cc(Cl)cc(Cl)c1 3336820 JXINAGLWABPPDI-UHFFFAOYSA-N 380.199 4.242 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)c1ccccc1 3386187 AASLLKIFDQVUSR-OAHLLOKOSA-N 388.423 4.085 0 40 GIAB Cc1cc(I)ccc1NC(=O)CSCc1ccccc1 3438271 QNTUZSARYLVXQL-UHFFFAOYSA-N 397.281 4.472 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc21 4305133 KRJUUSQDNPTUBR-IBGZPJMESA-N 396.874 4.475 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1 4555371 HIONJWKKPLCTRZ-DEOSSOPVSA-N 389.426 4.142 0 40 GIAB COc1ccc(NC(=O)C[C@@H](C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4690909 XFTIZUYPOKGTES-LRYXAPPNSA-N 384.520 4.135 0 40 GIAB COc1ccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)cc1 4888186 IPUANSIRXSYGDB-IHWFROFDSA-N 393.487 4.043 0 40 GIAB Cc1cccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 5009103 PARVKOMNZNWFKN-UHFFFAOYSA-N 399.541 4.044 0 40 GIAB O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 5043605 DLEQGZDICWWBNO-WFASDCNBSA-N 382.386 4.199 0 40 GIAB COc1cc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)cc1Cl 5266984 XLOUXMICVZSWON-SECBINFHSA-N 393.896 4.445 0 40 GIAB O=C(COc1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 5450809 RBBKXWAZKWREKK-UHFFFAOYSA-N 391.471 4.477 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5560465 RTRUFMLGFFXCDB-VEVIJQCQSA-N 397.899 4.092 0 40 GIAB OCCN(CCO)c1cc(/C=C\c2cccc3ccccc23)nc2ccccc12 5640793 GKEOPYUPGSLKFP-SEYXRHQNSA-N 384.479 4.349 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2c(=O)[nH]1 5903841 KZIWZQYAZHFKTA-SNVBAGLBSA-N 384.848 4.480 0 40 GIAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@@]1(COC(=O)C1)O2 5919941 MFCIMOFKLLMGJA-WIDXQZQASA-N 392.536 4.225 0 40 GIAB biogenic Cc1cnc(NC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)s1 5938408 IOLUKAQGXLYODR-BQYQJAHWSA-N 376.844 4.390 0 40 GIAB O=C(COC(=O)c1ccccc1COc1ccccc1)Nc1ccccc1F 6346617 JJXGHMWWLXKNAB-UHFFFAOYSA-N 379.387 4.200 0 40 GIAB O=C(COC(=O)c1cccc(Br)c1)Nc1ccc(F)c(Cl)c1 6383695 PIQJWVDAXOIRPS-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2c(C)cccc2s1 6654803 GXKBFTGBFUPEHZ-UHFFFAOYSA-N 386.473 4.297 0 40 GIAB COc1ccccc1[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccc(F)cc1 6679160 QLTHGCMUXQYKPH-ORAYPTAESA-N 397.475 4.492 0 40 GIAB NC(=O)NC(=O)[C@@H](Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccccc1 7220574 ICTPSFDNXGHYMB-NRFANRHFSA-N 385.423 4.448 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 7381980 WRLIZBBGYQWJPA-GOSISDBHSA-N 386.923 4.381 0 40 GIAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3F)o2)cc1 7454872 BLRRQAQNBWXSJD-NSHDSACASA-N 375.400 4.443 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 7706190 HFHZSYWEHLEUSU-ZDUSSCGKSA-N 389.286 4.336 0 40 GIAB COc1ccccc1NC(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C 7781658 PQVVNPSFQNFOJE-UHFFFAOYSA-N 380.448 4.496 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)cc(C)c3)C(=O)[C@@H]2C1 8434379 JUQILGBDHITSPW-UYAOXDASSA-N 388.467 4.401 0 40 GIAB O=c1c2ccccc2nc(SCc2nccn2C(F)F)n1Cc1ccccc1 9115006 FQFFFJJVUCUUTQ-UHFFFAOYSA-N 398.438 4.329 0 40 GIAB Cc1ccc(N2C[C@H](c3nc(-c4ccc(N(C)C)cc4)no3)CC2=O)cc1Cl 9320947 RDNAWAWKBTVPKW-OAHLLOKOSA-N 396.878 4.285 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1F 9629365 ZSKBGYBFSHKXOU-UHFFFAOYSA-N 384.480 4.067 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 10393779 DMVJDDKXSQMHFT-UHFFFAOYSA-N 382.441 4.103 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cc(Cl)c2c(c1)OCO2 11526057 KXASTCSXQHCGRP-UHFFFAOYSA-N 384.775 4.166 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(F)ccc1Br)c1ccccc1Cl 12748299 PYEFHOQLVQGRDC-MRXNPFEDSA-N 399.691 4.274 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12767803 ZTGIGOWDOHZHEY-UHFFFAOYSA-N 381.863 4.419 0 40 GIAB CCOc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1OCC 12770283 FPROQQXVGNRYSG-UHFFFAOYSA-N 397.431 4.007 0 40 GIAB CC(=O)c1sc(NC(=O)c2ccc(-n3cccn3)cc2)nc1-c1ccccc1 12806684 CEMQUQMFEBRRDI-UHFFFAOYSA-N 388.452 4.451 0 40 GIAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1 12976081 MNRKVXNDIZUMQY-QFIPXVFZSA-N 378.497 4.343 0 40 GIAB CSc1cccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 12989281 MTGLYDRIBCNLRQ-IBGZPJMESA-N 398.528 4.345 0 40 GIAB Cc1cc2cc(CNc3ccc(N4CCOCC4)c(Cl)c3)c(=O)[nH]c2cc1C 13561298 VUVHJOWZJGAZFJ-UHFFFAOYSA-N 397.906 4.247 0 40 GIAB CC(C)c1ccc(-c2nonc2NC(=O)c2cc(=O)c3ccccc3o2)cc1 13729722 CMGCCBQGFVRLPX-UHFFFAOYSA-N 375.384 4.219 0 40 GIAB CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c(C)c2)s1 13842941 ZBDPSLUJDZMZEP-UHFFFAOYSA-N 380.473 4.222 0 40 GIAB CCn1c(SCC(=O)c2cccc(OC)c2)nnc1[C@H](C)Oc1ccccc1 13945006 NIAJCTDTVPWMDJ-HNNXBMFYSA-N 397.500 4.422 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C)n1CC 14085453 KCERCSSQHWWMJA-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ccc(F)cc2)c1 15828023 DYSKYEZIKWYVMK-SFHVURJKSA-N 375.465 4.299 0 40 GIAB COC(=O)c1c(NC(=S)Nc2cccc(O)c2)sc2c1CC[C@H](C)C2 17077047 RQIWMDRWAHFZSJ-JTQLQIEISA-N 376.503 4.174 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1F)N(Cc1cnc(C)nc1)CC2 19287255 VMWSNAHCZIOXOE-HSZRJFAPSA-N 393.462 4.089 0 40 GIAB CCN(C(=O)c1cc2ccc(F)cc2[nH]1)[C@H]1CN(C(C)=O)C2(CCCCC2)C1 19704192 AUAVXKZICHMAEU-GOSISDBHSA-N 385.483 4.093 0 40 GIAB Cc1sc(NC(=O)C2CCCCC2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796583 SENMXZKXUZEHAZ-NSHDSACASA-N 385.489 4.357 0 40 GIAB FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1 19894412 HKICAJFOJCGUSA-UHFFFAOYSA-N 388.393 4.078 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1C 20029942 XODOOUHYZKGFEC-UHFFFAOYSA-N 377.359 4.352 0 40 GIAB CCSc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20104821 FLSOICJHHYODRA-UHFFFAOYSA-N 384.910 4.076 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21 20744945 NXSYIZGCEWVBIK-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB CCc1c(C)n(CC(=O)c2c(C)[nH]c3ccccc23)c2nc3ccccc3n2c1=O 20798381 IXONVLNOROKWKB-UHFFFAOYSA-N 398.466 4.193 0 40 GIAB COc1cccc(CN(C)C(=O)c2ccc(OCc3csc(C)n3)cc2)c1 20916663 KJKPRENKQKRPHZ-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB COc1ccccc1N1C[C@H](C(=O)N[C@@H](C)c2cccc3ccccc23)CC1=O 22459321 SXQOZUXXIYFPIB-FUHWJXTLSA-N 388.467 4.079 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 24067270 IUMHEGUXAVLUJZ-KBPBESRZSA-N 375.852 4.064 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(C2CC2)nc2ccccc12 24801755 DFCQHERAVVDQOT-UHFFFAOYSA-N 387.483 4.440 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccc(-n2ccnc2)nc1 24860481 WYCUSNDHTBVDII-UHFFFAOYSA-N 398.470 4.058 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccccc2SCc2noc(C)n2)c1 24986235 AAKMJSVRIZBUDS-UHFFFAOYSA-N 397.456 4.018 0 40 GIAB O=c1oc(-c2ccc(F)cc2)nn1CN1CCC[C@H]1c1nc2ccccc2s1 27498692 JHVHXJCUEKOBPV-INIZCTEOSA-N 396.447 4.047 0 40 GIAB O=C(c1ccccc1)[C@H]([C@H](Nc1ccccc1)c1ccccc1)N1CCOCC1 31962143 MCYZFIBTHIHJGW-RPWUZVMVSA-N 386.495 4.424 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(COc2ccc(F)cc2)o1 32722690 VKGGGDRHTCCOMG-UHFFFAOYSA-N 397.402 4.389 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 32755128 ZAJMJPCIDQWMBX-GFCCVEGCSA-N 393.306 4.002 0 40 GIAB Cc1nc(CSCC(=O)N[C@H](C)c2ccc(OC(F)(F)F)cc2)cs1 32828330 HNSPDYCDHDFDLR-SNVBAGLBSA-N 390.452 4.461 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)Nc2ccccc2)cc1 32932859 QKJDOPYMHIVLLQ-MRXNPFEDSA-N 395.484 4.370 0 40 GIAB Cc1ccccc1N1C(=O)/C(=C/c2ccc3c(c2)OCCO3)c2ccccc2C1=O 35684392 HWDXDZCJYCNEGZ-XSFVSMFZSA-N 397.430 4.494 0 40 GIAB COc1ccc(-c2noc(-c3ccccc3NC(=O)C(C)(C)C)n2)cc1OC 36089863 POAOPJGSSUXYJH-UHFFFAOYSA-N 381.432 4.405 0 40 GIAB Cc1cccc(Nn2c(N)nn(CC(=O)c3ccc(C)c(Cl)c3)c2=S)c1 36625688 QXDMFLFJPDYSMS-UHFFFAOYSA-N 387.896 4.025 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1Cl 38756636 LGIZVBGSRWUAQT-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB Cc1sc2ncnc(SCC(=O)Nc3cccc(CN(C)C)c3)c2c1C 40086943 ZFHQQAWGASJKQD-UHFFFAOYSA-N 386.546 4.101 0 40 GIAB Cc1cccc(C)c1-n1cnc2nc(N3CCC(C)CC3)nc(O)c2c1=S 40385719 FZPIQAAKMQAHCZ-UHFFFAOYSA-N 381.505 4.104 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccsc1)Cc1ccccn1 44446025 CSBHOAZJPYWMQP-UHFFFAOYSA-N 376.437 4.092 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c(C)s1 48354462 DGXMQRCGXAKUDZ-UHFFFAOYSA-N 398.937 4.055 0 40 GIAB CCc1noc(-c2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2)n1 49405533 JJNZJJGUKKLDKF-UHFFFAOYSA-N 388.880 4.387 0 40 GIAB Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)O)=NCC2 49590540 CIACMCOBEAEPJX-OALUTQOASA-N 398.547 4.106 0 40 GIAB biogenic,in-vitro CCN(C)Cc1cccc(CNC(=O)Nc2nnc(C3CCCCC3)s2)c1 58441252 OYUAWSFBWCUCBM-UHFFFAOYSA-N 387.553 4.359 0 40 GIAB CN(CC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1)C(=O)OC(C)(C)C 60381938 VTMGTGBGUIJWOQ-UHFFFAOYSA-N 399.875 4.408 0 40 GIAB O=C(/C=C/c1cnn(-c2ccccc2)c1)N[C@H]1CCCOc2ccc(F)cc21 64809572 UONQSBDQBZALAE-ZBWUASRJSA-N 377.419 4.055 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C)c2)nc2cc(C)[nH]c2c1=O 67238848 WRTHBFZDQCFQRT-CQSZACIVSA-N 384.505 4.043 0 40 GIAB O=C(NC1CCCCC1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 67323909 FEFBZPOKSQGJPW-UHFFFAOYSA-N 380.492 4.322 0 40 GIAB c1ccc2c(OCc3nn4c(CN5CCCCCC5)nnc4s3)cccc2c1 71260609 FGVKJPCKZOHDSA-UHFFFAOYSA-N 393.516 4.294 0 40 GIAB Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)n1 72191810 GTLHLMVXDGYDOE-UHFFFAOYSA-N 387.534 4.097 0 40 GIAB Cn1cc(CN2CCC[C@@H](c3cccc(Cc4ccccc4Cl)n3)C2)cn1 72349987 XBCOKMUKRJQMRP-LJQANCHMSA-N 380.923 4.439 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2ccccc2F)C1 72358925 MVVANDJPHYZJTM-QGZVFWFLSA-N 393.437 4.371 0 40 GIAB CCN(C(=O)CCc1nc(-c2ccc(C)c(F)c2)no1)[C@H](C)c1cccc(O)c1 84760695 YDGWRBFRBNBPIS-OAHLLOKOSA-N 397.450 4.432 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)cc1O 95473890 KMIXLVKABXTQMR-SFHVURJKSA-N 385.420 4.150 0 40 GIAB CCN1c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2C(=O)N2CCCC[C@H]21 97137876 UISRXVBTNGNVHM-NRFANRHFSA-N 377.488 4.348 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(O[C@H](C)C(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 102624722 TVMYHEWRFLXKRW-TYCQWZJGSA-N 389.451 4.183 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2 103591712 ONWRUZPQWLRFMS-LJQANCHMSA-N 389.407 4.122 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2ccc(Br)cc2Cl)cc1 103712156 KUNNOPOOCOAZEJ-UHFFFAOYSA-N 397.656 4.078 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N[C@H]1CCCC[C@@H]1C 106537814 JTDBKCACGGYRPG-XEZPLFJOSA-N 392.956 4.311 0 40 GIAB COc1ccc(N(C(=O)c2cn(-c3ccccc3Cl)nn2)C(C)C)cc1F 158135123 XHEVRGLBNOQMJV-UHFFFAOYSA-N 388.830 4.124 0 40 GIAB COC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219453162 JCUWPQRFFNLFDQ-UHFFFAOYSA-N 388.423 4.006 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1N1CCCCS1(=O)=O 222568340 XTSMKZNTPFZNOC-UHFFFAOYSA-N 386.517 4.301 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)CCc1cccc2ccccc12 222669374 JDJDTAOWFLWSIC-UHFFFAOYSA-N 390.483 4.177 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)Cc1ccc(Cl)cc1F 222872429 ZSVHORVHBJNPLL-UHFFFAOYSA-N 379.844 4.182 0 40 GIAB Cc1cc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)ncc1Cl 224026013 SAVMVHDNSONHMF-UHFFFAOYSA-N 393.915 4.217 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225525525 FLADOUAJDUOYGH-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB Fc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCCCC3)n2)cc1 225951125 AZGMYMLFAMFTEA-UHFFFAOYSA-N 393.919 4.136 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3ccccc3C(=O)O)nc2)CC1 257234083 GRZSTDVVGGZJTD-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1noc(C)c1-c1cnc(C2CCN(C(=O)/C=C/c3ccccc3)CC2)cn1 257252026 JTGUTPYBGMMIDT-CMDGGOBGSA-N 388.471 4.168 0 40 GIAB Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1 408736843 JBBNWIPWJGUTSY-OAQYLSRUSA-N 393.487 4.408 0 40 GIAB CCOC(=O)C1=CNc2cc(-c3ccc(OC)cc3)nn2[C@@H]1c1ccccc1 409026827 ZCQVBYOSKCVWMM-OAQYLSRUSA-N 375.428 4.021 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(C)c(C)c3)C2=O)cc1 409246247 GZLMGJNZQUPEEL-HYARGMPZSA-N 385.467 4.495 0 40 GIAB Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC2(CCCC2)[C@@H]1c1ccccc1 573447594 JGOBCPGVXROVPH-IBGZPJMESA-N 376.460 4.141 0 40 GIAB C[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1-c1cn2c(n1)CCCC2 575619739 KTGHONYLQNSZHT-OAHLLOKOSA-N 379.435 4.432 0 40 GIAB CCN1Cc2ccccc2CC2(CCN(C(=O)OC3CCCCC3)CC2)C1=O 585105706 FKEGSQDFZYSXKT-UHFFFAOYSA-N 384.520 4.143 0 40 GIAB Cc1ccc(C(=O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 642610481 PWEBJOZPLUHSQG-HSZRJFAPSA-N 398.462 4.383 0 40 GIAB O=C1CCCc2cc(C(=O)N3CCC[C@]4(CCCc5ccccc54)C3)ccc2N1 674669142 IGEHVSPPGLEAHQ-RUZDIDTESA-N 388.511 4.472 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@H]1CCCC[C@@H]1O 677441970 IBBFVDWRPSZLHB-SFTDATJTSA-N 398.453 4.465 0 40 GIAB Brc1ccc(-c2noc(-c3cccc(Nc4ncccn4)c3)n2)nc1 683582050 VMSWMUUPHPLGMZ-UHFFFAOYSA-N 395.220 4.095 0 40 GIAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 703845 QKLKMDXBBWPJDJ-UHFFFAOYSA-N 383.400 4.435 0 40 GIAB biogenic Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)cc1 1090390 WCIPBEVIULQZRY-UHFFFAOYSA-N 381.501 4.092 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc12 2445692 FJYOLRSKRRAQAO-OAHLLOKOSA-N 387.487 4.052 0 40 GIAB COc1ccc(CNC(=O)CSc2ccc(Br)cc2C)cc1 2634810 CDFZFNVJBPCVEH-UHFFFAOYSA-N 380.307 4.175 0 40 GIAB CCCCNC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 2799879 WFMJJDLFAVXLFY-JKSUJKDBSA-N 396.413 4.082 0 40 GIAB C[C@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc(Oc2ccccc2)cc1 3363455 JLOCHDPHSSXMFD-HNNXBMFYSA-N 377.396 4.369 0 40 GIAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(N)=O 3506291 QUWFECGJFKHDHC-OAHLLOKOSA-N 394.544 4.493 0 40 GIAB CCOC(=O)c1ccc(C[C@H]2SC(Nc3ccc(CC)cc3)=NC2=O)cc1 3635826 OLJXSFICKXLSRJ-GOSISDBHSA-N 382.485 4.078 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 4231049 QNUPXMZYEAWADB-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB O=C1CCCN1C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 4516588 ZWBFUKHUMWIXCS-UHFFFAOYSA-N 378.453 4.250 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)(C)C)cc2)NC(=S)N1 4616531 FKZYJXLSCPSDHL-IBGZPJMESA-N 379.529 4.416 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]1C 4779053 CNIVVOBIMPWAMH-RAGAVSCPSA-N 383.410 4.203 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NCCCN(C)C)c23)CO1 5163308 UJEOVMDTJZVBQA-SFHVURJKSA-N 380.583 4.018 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)o2)c1 5293815 QDONCGDMWDTIDE-UHFFFAOYSA-N 395.484 4.177 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc(CNc2cccc(C)c2)n[nH]1 5445017 XPYZQSQDBKJNKG-UHFFFAOYSA-N 381.505 4.018 0 40 GIAB CCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 5464145 NJRNMCFFKXXAKW-INIZCTEOSA-N 384.451 4.386 0 40 GIAB COc1ccc(OCCSc2nncn2-c2ccc(C)c(Cl)c2)cc1 6103603 JCCRSOVLGUHDGP-UHFFFAOYSA-N 375.881 4.409 0 40 GIAB Cc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)nc1 6276130 MIGDDOVXAYWYMH-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB COc1ccc(Cc2nnc3n2N=C(C24CC5CC(CC(C5)C2)C4)CS3)cc1 6550281 KSQLMRWIZFMWAM-UHFFFAOYSA-N 394.544 4.404 0 40 GIAB Cc1cc(NC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)no1 6582792 CGKFSIZUCLVEFV-UHFFFAOYSA-N 391.456 4.401 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)Cc2ccccc2)cc1 6845918 LFUYJNLFZAVYRI-NHTMILBNSA-N 379.500 4.133 0 40 GIAB biogenic Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 6913894 MAVQWMVZOSMYTO-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Oc3ccc4c(c3)OCO4)c2Cl)cc1 6946525 JMKFEQDZKFEPGO-UHFFFAOYSA-N 384.819 4.150 0 40 GIAB O=C(CNC(=O)c1cccs1)Nc1nc(-c2cccc3ccccc23)cs1 6968421 KYFFODDNRUWXQU-UHFFFAOYSA-N 393.493 4.393 0 40 GIAB c1ccc(CN2CC[C@@H](Nc3nc(-c4cccnc4)nc4ccccc34)C2)cc1 7980991 OKJPMYNMTKATPR-HXUWFJFHSA-N 381.483 4.378 0 40 GIAB O=C(NC1CC1)[C@H](Sc1nnc(NC2CCCCC2)s1)c1ccccc1 8752738 NSBGQWPFYFVXPH-MRXNPFEDSA-N 388.562 4.395 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc(Br)c[nH]3)sc2C)cc1 8855885 WHPROUZSNQQCSK-UHFFFAOYSA-N 392.278 4.470 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1COc1ccccc1 9378142 DUMAJAALUIYGIM-UHFFFAOYSA-N 385.467 4.354 0 40 GIAB C[C@@H]1Cc2nc(SCc3ccccn3)n(-c3ccc(F)cc3)c(=O)c2S1 10070780 JBKBLEUYEBFOFX-GFCCVEGCSA-N 385.489 4.096 0 40 GIAB C[C@H](Sc1nncn1C1CC1)C(=O)N(Cc1ccccc1)Cc1ccccc1 10648760 NOJBVCPXZHEEKS-KRWDZBQOSA-N 392.528 4.323 0 40 GIAB COc1ccc(C)cc1NC(=O)CCn1c(-c2ccncc2)cc2cccnc21 12223124 PIDJWYBRDCOVIA-UHFFFAOYSA-N 386.455 4.444 0 40 GIAB CC(=O)Nc1nc2ccc(C(=O)N[C@H](C)Cc3c[nH]c4ccccc34)cc2s1 12322068 DIXCJJRHFKLUSR-GFCCVEGCSA-N 392.484 4.097 0 40 GIAB Nc1nc(CNC(c2ccccc2)c2ccccc2)nc(Nc2ccccc2)n1 12557979 QODCDIPMMNKOMC-UHFFFAOYSA-N 382.471 4.077 0 40 GIAB Cc1ccccc1OCC(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1 12767000 RKRCPZQVDIOBTL-UHFFFAOYSA-N 396.468 4.097 0 40 GIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccccc1Cl 12775669 ZXJWLAODOGJBGO-UHFFFAOYSA-N 387.892 4.019 0 40 GIAB CCN(CC)[C@H](CNc1nnc(-c2ccccc2)nn1)c1ccccc1Cl 12822127 BNHUCKZQZOXLOR-GOSISDBHSA-N 382.899 4.082 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 12861421 CBSOOZNYUATYMS-UHFFFAOYSA-N 394.471 4.003 0 40 GIAB C[C@H]1CC(O)=Nc2ccccc2N1C(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 13625123 JLUKEAOBVACAOT-SGTLLEGYSA-N 383.835 4.246 0 40 GIAB O[C@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@@H]1c1cccs1 14077356 ZUEHQQRQNOGCOM-MGPUTAFESA-N 389.517 4.336 0 40 GIAB COc1ccc(-c2nc(Cn3nnc(-c4ccc(Cl)cc4)n3)cs2)cc1 15566247 BEKGVLHMUAPXNU-UHFFFAOYSA-N 383.864 4.174 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)Nc1nc2c(s1)CCC2 15636684 ZPRVLYGMOMVHMT-UHFFFAOYSA-N 387.686 4.065 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCC[C@@H](C3=O)[C@H](c3ccc(OC)cc3)N2N=O)cc1 16953239 QWNRHWNQHLYNSX-UJOPUZHASA-N 380.444 4.469 0 40 GIAB Cc1cc(CN[C@H](C)c2ccc3c(c2)OCCO3)c(C)n1-c1ccnn1C(C)C 17311862 WNJXPSWKZGFXSZ-QGZVFWFLSA-N 394.519 4.494 0 40 GIAB O=C(O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)nc2ccccc12 18244096 FOXATBPISVEWCC-HDICACEKSA-N 398.418 4.056 0 40 GIAB O=C(NC1CC1)c1cc([C@@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)no1 19292909 NKFNXTFHIDQQMI-CYBMUJFWSA-N 394.302 4.253 0 40 GIAB Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1N1CCOCC1 19718317 HILCAXWNGXDCJZ-UHFFFAOYSA-N 399.853 4.425 0 40 GIAB Cc1c(-c2nn3c(Cc4ccccc4F)nnc3s2)cnn1-c1ccccc1 19910101 OFJIWNLNMBQWAI-UHFFFAOYSA-N 390.447 4.077 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1 20240065 HJRVIXBPLNBTHS-VQHVLOKHSA-N 375.299 4.351 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3n[nH]cc32)cc1OCc1ccccc1Cl 20745977 KRXNTULVBHTERX-CQSZACIVSA-N 383.835 4.125 0 40 GIAB CCCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1 21337275 DENZNXICFPZTRB-UHFFFAOYSA-N 394.924 4.037 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1Cl 21595564 YFZZCDZKGCFDGY-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB CCOc1ccccc1-c1nc(CC(=O)N2CCc3sccc3C2)cs1 21629509 FJLIBJKBAXMOQB-UHFFFAOYSA-N 384.526 4.398 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccccc2)c1 21675978 KWBVDPDCNNHQRZ-UHFFFAOYSA-N 390.468 4.246 0 40 GIAB Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCOCC2)c1 23182186 BYQUCLIJNMMBOX-QFBILLFUSA-N 389.590 4.113 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)Nc2cnc3ccccc3c2)no1 23353523 ZAIFQCKVCHPCMV-UHFFFAOYSA-N 376.441 4.471 0 40 GIAB C[C@@H](Sc1nnc(NC2CCCCC2)s1)c1nc2ccccc2c(=O)[nH]1 23631708 DHKGDLDINZVZOQ-LLVKDONJSA-N 387.534 4.373 0 40 GIAB COc1ccc(-c2nc(CSc3nnc(-c4cccnc4)n3C)cs2)cc1 23867837 KZIYKOACKKVJAW-UHFFFAOYSA-N 395.513 4.302 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)NCCCOCc1ccccc1 24751803 JDIMQEKKUQLUEJ-UHFFFAOYSA-N 379.500 4.251 0 40 GIAB COc1ccc(CC(=O)Oc2ccc(N(C)C(=O)c3ccc(C)cc3)cc2)cc1 25919814 OXBPRAQQLKPHQO-UHFFFAOYSA-N 389.451 4.428 0 40 GIAB CC(C)c1ccc(Nc2nnc(SCc3ccc(F)cc3)n(C)c2=O)cc1 28537349 XFXYBMWKNGCXTM-UHFFFAOYSA-N 384.480 4.474 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)c1nc(-c2ccccc2)oc1C 31547404 RNOCRQWBONXTDX-UHFFFAOYSA-N 395.484 4.083 0 40 GIAB COc1ccccc1C(=O)Nc1nc(C)c(-c2nc(-c3ccccc3)no2)s1 31814124 MYFMFOOKSARAQK-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)[C@@H]1C[C@H]1c1ccccc1 32609902 VYCVGVMSJZVOIO-DLBZAZTESA-N 385.826 4.454 0 40 GIAB O=C(N[C@@H](C(=O)O)C(c1ccccc1)c1ccccc1)OCc1ccccc1 34096522 DRUXDTIGARAROZ-OAQYLSRUSA-N 375.424 4.198 0 40 GIAB CCCCc1nc(C)c(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)s1 40093316 WZICUCSSQOOFFN-INIZCTEOSA-N 385.533 4.285 0 40 GIAB Cc1cccc2sc(NC(=O)c3ccc(OCc4nccn4C)cc3)nc12 40119395 YUMSDGPRSSHZAJ-UHFFFAOYSA-N 378.457 4.170 0 40 GIAB Cc1cc(=O)oc(C)c1C(=O)OCc1csc(Cc2ccc(Cl)cc2)n1 42248426 VQBRRTUPFGLHFK-UHFFFAOYSA-N 389.860 4.314 0 40 GIAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1c(F)cccc1Cl 43983395 VAKPHFPMBGBDMZ-UHFFFAOYSA-N 390.842 4.120 0 40 GIAB CCOc1ccc(-n2nnc(-c3nc(-c4ccccc4OCC)no3)c2C)cc1 49001919 GCIMEYIEGNMVFD-UHFFFAOYSA-N 391.431 4.090 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H](COCc3ccccc3)C2)c(OC)c1 56923408 FSXCATPIXSSZFW-SFHVURJKSA-N 384.476 4.165 0 40 GIAB C[C@H](NCc1nnc(-c2cccc(Br)c2)o1)c1cccc(F)c1 58201612 NTFYYNMGUSTXCQ-NSHDSACASA-N 376.229 4.489 0 40 GIAB O=C(NCCSC1CCCC1)Nc1ccc(C(=O)Nc2nccs2)cc1 58438411 NQIDPUXPBYZNKI-UHFFFAOYSA-N 390.534 4.193 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cnc(-c2ccccc2)nc1 65475969 FBDYUOJVMBXDFB-UHFFFAOYSA-N 386.377 4.481 0 40 GIAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccn2)cc1 68322398 BOGATZYYLLKFJC-JTSKRJEESA-N 387.483 4.028 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 70039747 VRFIAAPTFXXQCC-NSHDSACASA-N 379.810 4.247 0 40 GIAB CCc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(Br)cc2)cc1 72329171 GYCAXIJOMOXRKY-UHFFFAOYSA-N 384.277 4.332 0 40 GIAB Cc1ccc(OCCN2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)cc1 72352189 WLOAPJYLSMPTGU-MRXNPFEDSA-N 380.513 4.177 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72358843 HJQAEZKDCDNFCR-GOSISDBHSA-N 392.890 4.141 0 40 GIAB CC1(C)C[C@H](NC(=O)c2cc(-c3ccccn3)nc3cc(F)ccc23)CCO1 72404013 HEXYJAXMUBCUOA-OAHLLOKOSA-N 379.435 4.123 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NC[C@](C)(O)c3cc(C)oc3C)o2)cc1 78939887 HGHRGGOGNVKAQY-QHCPKHFHSA-N 397.471 4.122 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cc1cccc(SC(=O)N(C)C)c1 79053294 NTATXKMMNGYLBJ-INIZCTEOSA-N 395.532 4.234 0 40 GIAB Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccccc1Cl 96286889 AKNNBTBKJROGFA-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 102618595 PIOFVHMFVWYPOQ-GDIGMMSISA-N 376.456 4.173 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)CC1 105686846 UAWYZGSRYABFGS-VGOFMYFVSA-N 377.532 4.388 0 40 GIAB CC(C)Cn1ccc2cc(NC(=O)N3C[C@@H]4CN5CCCC[C@@H]5[C@H]4C3)ccc21 106916257 ZDVRLEZRGXLOBD-RCZSKKKRSA-N 380.536 4.245 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1cccc(Cl)c1 222771271 QGJLBKPGOPNPBV-QGZVFWFLSA-N 375.852 4.146 0 40 GIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223866153 PBPWTORVMCJVPD-UXHICEINSA-N 378.501 4.347 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1 224311130 IKHWTPLYVCBZRD-GOSISDBHSA-N 389.517 4.365 0 40 GIAB O=C(NCC1CCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 224548490 FJEVZBQIDOWADE-UHFFFAOYSA-N 393.369 4.358 0 40 GIAB CCOc1ccc(NC(=S)NC2CCN(Cc3cccs3)CC2)cc1 225231474 VXIUSSGUEWIHCR-UHFFFAOYSA-N 375.563 4.098 0 40 GIAB COc1cc(CNC(=O)CCc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 225335527 LDTOHOBEZOEMTN-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225535151 BLZCYWNJOKFUSV-JTQLQIEISA-N 377.828 4.404 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)c1 225917931 COUUDJFHXNOLTR-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1 225963102 ZUZLUBPPVDQZAF-INIZCTEOSA-N 389.528 4.353 0 40 GIAB CC1CCN(C(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)CC1 299067078 XWVJGAOSRJLVPU-UHFFFAOYSA-N 390.527 4.464 0 40 GIAB COc1ccc(-c2cnc3n2C[C@@H]2CN(Cc4ccc(F)cc4)C[C@H]2C3)cc1 306136525 PVZCCAZHIHVDPR-MOPGFXCFSA-N 377.463 4.002 0 40 GIAB O=C(NCCC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1 408707249 LTKDHFIIOFFYOW-UHFFFAOYSA-N 378.516 4.021 0 40 GIAB O=C1N/C(=C/c2cccc(Br)c2)C(=O)N1c1ccc(Cl)cc1 409234479 KUPYWGXQWZJVIK-NTEUORMPSA-N 377.625 4.200 0 40 GIAB Cc1cc(-c2nc(-c3ccc(CN(C)C)cc3)no2)c2c(C(C)C)noc2n1 530872669 JTNUFQRRUNQHIO-UHFFFAOYSA-N 377.448 4.433 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)N[C@H](Cc1ccccc1)c1ncco1 653924732 YGZNWAHJCQILQV-LJQANCHMSA-N 376.460 4.380 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c(C)n1 1615156841 KFQDLFSOXCNGLO-SFTDATJTSA-N 398.526 4.403 0 40 GIAB C[C@@H](NC(=O)[C@@H]1N(C(=O)OCc2ccccc2)CC1(C)C)c1ccc(F)cc1 1639971602 RXPBFUHCZDCNLR-BEFAXECRSA-N 384.451 4.050 0 40 GIAB Cc1cnccc1OCC1CCN(C(=O)c2cc(Br)cs2)CC1 1889146237 BOFYPLGLWGXUME-UHFFFAOYSA-N 395.322 4.145 0 40 GIAB CC(C)n1c(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)nc2ccccc21 1370991 RQJCYRSSYQWYJY-UHFFFAOYSA-N 399.445 4.250 0 40 GIAB Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3-c1ccc(C)c(C)c1)C(=O)N2C 32102582 KGOQMPDEKDHPDB-QHCPKHFHSA-N 386.455 4.052 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(Cl)cc1 3512265 BBJMSFYCBYYNGI-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 4216037 OILNZTAAUQJEQH-UHFFFAOYSA-N 379.529 4.123 0 40 GIAB COC(=O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C 20960375 HTDSBWCPEAKUBU-UHFFFAOYSA-N 382.489 4.108 0 40 GIAB Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3ccc4c(c3)OCCO4)c12 4934825 FTWOIELCXMIYTB-UHFFFAOYSA-N 376.416 4.204 0 40 GIAB COC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 6831977 FHHRLAXFWHEUJO-AWEZNQCLSA-N 392.484 4.378 0 40 GIAB CCCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1 7055763 XARTWWVSRUZUIU-UHFFFAOYSA-N 390.505 4.187 0 40 GIAB CC(=O)Nc1cccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c1 7053981 CIJTUCFFFSMEPI-UHFFFAOYSA-N 387.288 4.369 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 7380760 YJABNWXREWJYHN-GOSISDBHSA-N 386.923 4.381 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccc(N(C)C)c3)n2)cc1OC 2624998 JFBDZXNWSHQWFW-UHFFFAOYSA-N 383.473 4.146 0 40 GIAB CCCCOc1ccc(-c2nc(NC(=O)COc3cccc(C)c3)no2)cc1 32624183 PJWVVVMAQQXMEW-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc(C(C)=O)c1C 11916708 ZNLFIGWJHFJYOR-UHFFFAOYSA-N 398.440 4.343 0 40 GIAB CN(Cc1ccccc1NCc1nnnn1-c1ccccc1)C1CCCCC1 32753335 CDXDOGQFQARZOY-UHFFFAOYSA-N 376.508 4.039 0 40 GIAB Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccccc1 10314972 SNOITACEYKTGMZ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB C[C@H](Sc1nnnn1C1CCCCC1)C(=O)c1ccc(Br)cc1 16295110 HJYXQPDBPURYAM-NSHDSACASA-N 395.326 4.304 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1 2787708 ZQWRVCYMYNNRQC-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CCC[C@H]1C 108926265 DOQFKGRGAUALFQ-GUXCAODWSA-N 392.499 4.157 0 40 GIAB CCCOC(=O)c1c(NC(=O)c2cc(C)c(C)s2)sc(C(=O)OC)c1C 2732427 YJXRRFVPOUNCEB-UHFFFAOYSA-N 395.502 4.341 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)c3ccc(CS(C)(=O)=O)cc3)CC2)cc1 22061907 SUHXUCLXYMWHCZ-UHFFFAOYSA-N 399.556 4.025 0 40 GIAB Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 22229369 RWRLSMQQUZZBHU-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB COc1cc(Br)c(CNCCc2c[nH]c3ccccc23)cc1OC 22771668 GGUNGJDKGIHCQT-UHFFFAOYSA-N 389.293 4.280 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cs2)c1OC 104711741 ZVIPIQZGXHOHSJ-YXWQFLTLSA-N 386.517 4.382 0 40 GIAB NC(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)c1 24385296 WOZOSGFEWIUFDS-MRXNPFEDSA-N 380.473 4.154 0 40 GIAB Cc1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1N1CCCC1=O 12561002 TWIRSTGSJMTTKA-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB Cc1ccc(-c2nc(CC(=O)Nc3ccccc3N3CCOCC3)cs2)cc1 12553575 UEIAIESTZPTFEL-UHFFFAOYSA-N 393.512 4.136 0 40 GIAB COc1ccc(CCNc2ncc3c(n2)C[C@H](c2ccc(C)cc2)CC3=O)cc1 1407288 VTQXIXNHKPHSKJ-IBGZPJMESA-N 387.483 4.361 0 40 GIAB Cc1noc(C)c1CCC(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1 55647276 FKDHKBREZGVQPZ-HNNXBMFYSA-N 379.460 4.075 0 40 GIAB Clc1ccc(-c2nc(CSc3nnnn3Cc3ccccc3)co2)cc1 25830601 SMCMCYJFPICLON-UHFFFAOYSA-N 383.864 4.322 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N[C@H](C)c2ccc(F)c(F)c2)c1C 57392027 QDAGJCGCGPQLKF-YPMHNXCESA-N 378.419 4.008 0 40 GIAB O=C(C[C@@H]1S/C(=N/c2ccccc2F)NC1=O)Nc1cccc2ccccc12 44808126 RRVWCFUBXYFGTB-SFHVURJKSA-N 393.443 4.227 0 40 GIAB COc1cccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)c1 2241511 XMPDEDJIHJZDBP-UHFFFAOYSA-N 375.457 4.025 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1cn(-c2ccc(Br)cc2)nn1 24964938 JRWVUDVPIABDDK-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2=O)cc1 3344295 YTEQYAFRSMHYJA-OAHLLOKOSA-N 395.459 4.249 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@@H](c1cccs1)C(C)C 10854080 DQIOZOXZMMHPKR-LJQANCHMSA-N 381.501 4.247 0 40 GIAB CCCc1noc(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)n1 12737830 OWCSNOPOIPNGBM-UHFFFAOYSA-N 392.488 4.266 0 40 GIAB C[C@@]1(C(=O)Nc2cccc3c(N)cccc23)CC1(Br)Br 2300454 RDUWQNVMPAPDBI-AWEZNQCLSA-N 398.098 4.257 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cc(Br)ccc1Cl 12787808 JMPMBHHVCGJAKF-OAHLLOKOSA-N 393.712 4.107 0 40 GIAB CCC[C@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC(C)C 3542927 UWIYGDVFPUPRFU-LBPRGKRZSA-N 395.594 4.128 0 40 GIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CC[C@@H]2CCCC[C@H]2C1 8368681 UAEFGKSFRWURAX-GJZGRUSLSA-N 378.501 4.406 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)NCc3ccccc3CN3CCCC3)o2)cc1 8340338 CJDWQYLXLHYLRS-GOSISDBHSA-N 376.504 4.492 0 40 GIAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2Cl)OCO4)N3)C1 17086052 KNODGZDUZBWMBR-BCTVWOGZSA-N 376.865 4.109 0 40 GIAB O=C(COc1ccccc1)Nc1ccc(Br)cc1Br 6284332 XRRUPFPFNOFOOA-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB CCN(CC)CCC[C@@H](C)NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 6509035 YVPBQAZGRHXJOJ-CYBMUJFWSA-N 395.396 4.399 0 40 GIAB O=C(Nc1nc2ccccc2[nH]1)c1ccc(OCc2cn3ccccc3n2)cc1 17304405 XONHVFRFPFOZAU-UHFFFAOYSA-N 383.411 4.042 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 4648583 SXMRMPLZVQHKBB-VGSSETLESA-N 386.473 4.210 0 40 GIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 6625954 QEXGDZAQFBLCMU-QFIPXVFZSA-N 388.467 4.065 0 40 GIAB CCCCOc1cccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)c1 6662274 JHWSPLUMGBOSRE-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 4895069 NQXXZRQCHIIBAR-CQSZACIVSA-N 392.484 4.429 0 40 GIAB CCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1cccc(Cl)c1 5953015 JNHPGCHCTMWUJS-UHFFFAOYSA-N 395.864 4.357 0 40 GIAB COc1ccc(F)cc1C(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 7313472 DWOSDXGLARPJLQ-UHFFFAOYSA-N 394.427 4.156 0 40 GIAB Cc1cc(=O)c(C(=O)OC2CCCCC2)nn1-c1ccccc1C(F)(F)F 19309683 PCEQMWDQCLCHDD-UHFFFAOYSA-N 380.366 4.049 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC(c2nnc(-c3ccco3)s2)CC1 23140806 OUUJTTUXWDLHLC-UHFFFAOYSA-N 375.400 4.096 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3cccc(C)c3)cc2c1 9478749 GHOJWRJNCQKCGS-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C)cc1 409245334 RAPSAFVSIOXUJP-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3cccc(F)c3C)c(=S)o2)c1 409152859 KGIXIQNTXYFRPH-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB COC(=O)c1nc(=NCc2ccc(Oc3cccc4ccccc34)cc2)cc[nH]1 1559174441 ANVHOWVLYQVWAT-UHFFFAOYSA-N 385.423 4.243 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3)C2=O)c(C)c1 409373972 JBBBCYRPVGHWEA-GZTJUZNOSA-N 380.469 4.287 0 40 GIAB Cc1csc([C@H]2CCCN(CCOc3ccc(C(=O)O)cc3Cl)C2)n1 518547031 UAKDVQZLDDPLOE-AWEZNQCLSA-N 380.897 4.062 0 40 GIAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F 409105914 PFDJJZVWVUQYOQ-UHFFFAOYSA-N 398.507 4.395 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)C12CCCC2 71283283 UCPWPZLYWYCHDR-HXUWFJFHSA-N 377.488 4.229 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H](O)c2cccc3ccccc23)c1C 70636143 NBABDNQNDRVOSW-NRFANRHFSA-N 383.513 4.085 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(c2ccc(C)cc2)CC1 219861635 BKUGQHWCZGAWQL-UHFFFAOYSA-N 380.532 4.359 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219328008 MBNIIVCNQULZRR-MOPGFXCFSA-N 387.451 4.410 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C 219523117 SXNGCYXVTQZPCI-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 222993256 FKIHEUQTYLRCHZ-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224960652 AMEHNKLGZPRDFJ-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB COc1cc(CNC(=O)Cc2cccc(Br)c2)ccc1OC(C)C 225620140 XXWGARLJSUVPMN-UHFFFAOYSA-N 392.293 4.104 0 40 GIAB O=C(C[C@@H]1CCCS(=O)(=O)C1)Nc1cccc(-c2cccc(Cl)c2)c1 570259961 JSECQAGXAFUEBS-AWEZNQCLSA-N 377.893 4.160 0 40 GIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)Cc1ccccc1Cl 225443443 XKUFTSRMKAADFG-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1OC 222573131 CRWYQJVFDJPHPJ-YMRXKLBXSA-N 389.908 4.342 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccs1 47651005 RRODVNFKGJZCKD-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1F 224894387 VEAMFGBDNNMAQV-UXHICEINSA-N 380.492 4.353 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223915204 MEGYHEPHLDJPMG-NHCUHLMSSA-N 391.544 4.146 0 40 GIAB COc1ccc(CCNC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1OC 223763919 MBWYZGKCYRLOJT-KRWDZBQOSA-N 385.504 4.262 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c1 41086250 YGRJVRQIKHSDIL-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223607510 COFXMGLZRMWLLU-NRFANRHFSA-N 384.495 4.092 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224208320 XJNUXCJTTAEAKS-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c1 226093189 ODFBOFUIBAMMFM-UHFFFAOYSA-N 381.432 4.053 0 40 GIAB Cc1ccc2nc(CO[C@H]3CN(Cc4cnc5ccccc5c4)C[C@H]3F)[nH]c2c1 96112323 FHIQSCTZIXOCMZ-GCJKJVERSA-N 390.462 4.159 0 40 GIAB biogenic,in-vitro Cc1nc2ccccc2c(C)c1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1=O 540588378 KRZYRUIDVZITGX-IBGZPJMESA-N 393.874 4.040 0 40 GIAB CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)=N2)cc1 255189878 SSJKDXICSNKBIZ-UHFFFAOYSA-N 383.300 4.401 0 40 GIAB COc1cc(CC(=O)N2CCC[C@@H](Nc3ccccc3)[C@H]2CC(C)C)ccc1O 257240750 HVAKBSJSJQFZSY-NHCUHLMSSA-N 396.531 4.461 0 40 GIAB COc1ccc(-c2ocnc2C(=O)NC[C@@H]2CCCc3cc(OC)ccc32)cc1 676313840 VUCIJJZVCUKSII-KRWDZBQOSA-N 392.455 4.209 0 40 GIAB O=C(N[C@@H]1CCCOc2cc(Cl)ccc21)c1cc(C(F)(F)F)cnc1O 635771300 VLSTZNLLGJTEMN-CYBMUJFWSA-N 386.757 4.103 0 40 GIAB Cc1cccc(CN2CCC3(CCN(C(=O)c4cc(C)cc(C)c4)CC3)C2=O)c1 585099777 YKNHPISOEHKGIU-UHFFFAOYSA-N 390.527 4.267 0 40 GIAB O=S(=O)(/N=C(\O)Cc1ccc(Br)cc1)c1ccc(Cl)s1 46928772 GSOQGFXTEOSCOL-UHFFFAOYSA-N 394.699 4.052 0 40 GIAB CCc1nc2cc(NC(=O)c3nc(-c4ccc(F)cc4)oc3C)ccc2n1C 12116907 UGBRVJVNYLYHRC-UHFFFAOYSA-N 378.407 4.491 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)c1 12866376 AGIUSECYSQTGDG-LJQANCHMSA-N 389.499 4.123 0 40 GIAB O=C1c2ccccc2C(=O)N1CCSCc1csc(-c2ccccc2)n1 12912740 VTXUIQUTAJRZAP-UHFFFAOYSA-N 380.494 4.340 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H]1C 12928312 DOQFKGRGAUALFQ-JXXFODFXSA-N 392.499 4.157 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@H]1CCCCN1C(=O)Cc1ccc(F)cc1 19239579 YYBQCGHNTJLADM-HXUWFJFHSA-N 378.451 4.216 0 40 GIAB OC1(c2ccccc2F)CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1 19347961 LYDOJRPMLFEQLU-UHFFFAOYSA-N 393.384 4.204 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 3436798 DLZPFRXGKCQFBS-CSKARUKUSA-N 381.428 4.042 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 5458285 DXDPSAXDEOQUJA-MRXNPFEDSA-N 377.415 4.313 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)ccc1Cl 6830379 DKTLJFQGKUATCB-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB COc1cc(Br)c(CN[C@@H]2CCOc3ccccc32)cc1OC 25357348 YUDZTJZVINDEFN-OAHLLOKOSA-N 378.266 4.080 0 40 GIAB C[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccccc1 26755374 CVDGCIDJVSGZNN-AUSIDOKSSA-N 386.495 4.468 0 40 GIAB Cc1ccc(OCC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1 2037978346 RAWZOKAPSANMAK-GCJKJVERSA-N 396.506 4.419 0 40 GIAB O=C(O)c1cn(-c2nccs2)c2c(F)c(Nc3ccccc3)c(F)cc2c1=O 4408741 SXMKYLJZIFLYJC-UHFFFAOYSA-N 399.378 4.167 0 40 GIAB Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1 1775966699 USKNCQLBPIMBHO-UHFFFAOYSA-N 384.439 4.204 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCCCc3ccccc3)c2-c2cccnc2)cc1 38487486 GOPVZEFVCHRLMO-UHFFFAOYSA-N 397.482 4.000 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2Nc3ccc(C(F)(F)F)cc3NC2=O)c(C)c1 1893793 OJVFCPNFQWREBT-INIZCTEOSA-N 377.366 4.084 0 40 GIAB Cc1ccc(-c2nc(CS(=O)(=O)Cc3nc4ccccc4s3)co2)cc1 40070093 AOFZIVGRRMNXHU-UHFFFAOYSA-N 384.482 4.375 0 40 GIAB COC(=O)c1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1 40132151 RUCKAHSOVFGMOR-GOSISDBHSA-N 383.494 4.384 0 40 GIAB CCc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 702577 QZUYXMRBAYSLEL-LJQANCHMSA-N 386.517 4.098 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cccs2)CC1 783926 VTLQRXPIALYECI-UHFFFAOYSA-N 382.407 4.258 0 40 GIAB O=C(O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 915903 KQYJOZIXYSIEFO-UHFFFAOYSA-N 389.864 4.067 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccccc2OC)cc1C 1017141 ZPHQXPMOXFMYFI-UHFFFAOYSA-N 391.423 4.484 0 40 GIAB COc1cccc(-n2c(N)c(C(=O)OC(C)(C)C)c3nc4ccccc4nc32)c1 2256556 FXNPQULRHZBFIK-UHFFFAOYSA-N 390.443 4.120 0 40 GIAB Cc1cc2oc(=O)cc(Cn3ncc(Cl)c(Cl)c3=O)c2cc1C(C)C 3341742 RCOZXIBENOQBHX-UHFFFAOYSA-N 379.243 4.137 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc(Oc3ccccc3)cc2)n1 3349525 SJYHULIMRTXCSK-UHFFFAOYSA-N 382.441 4.293 0 40 GIAB CCc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 3473368 ABACUFCLCQVPKL-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2ncsc2c1 3479371 ITIDDTULNSTNDZ-UHFFFAOYSA-N 390.848 4.062 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3548341 FBCAAGTVNGHYEG-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 4162291 WRYUJEZOBBWWPX-MRXNPFEDSA-N 398.528 4.096 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)c1 4176014 DMGMGBGRDCYUCT-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB COc1cccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1OC(C)=O 4223223 YHJDTGAZNQFBTN-ACCUITESSA-N 377.396 4.264 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccccc2OC)cc1 4854484 JRQMJXHTPLPULJ-NRFANRHFSA-N 377.444 4.142 0 40 GIAB COc1cccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)c1OC 5169405 MQQKHPZODGUEGU-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccco1 5208536 HYVTWLUJCCPLFY-UHFFFAOYSA-N 377.400 4.058 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 5458274 DXDPSAXDEOQUJA-INIZCTEOSA-N 377.415 4.313 0 40 GIAB COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 6009439 YAKMSCHUFCYSTN-QFIPXVFZSA-N 385.467 4.214 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@@H]2C1 6501570 OUCHPPLUARIAKK-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB CCCCc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1 7458174 IPGVLMVVPHKIRM-UHFFFAOYSA-N 391.471 4.144 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=N[C@@H]2c1ccc(F)cc1 7495789 NDBMBGRNTWHIIS-FQEVSTJZSA-N 391.450 4.255 0 40 GIAB O=C(COC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1ccc[nH]1 8013624 ANZBDCDPGQJZIT-UHFFFAOYSA-N 391.452 4.223 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c(C)c2c1 8230744 GIFBLMUKLNVWGF-UHFFFAOYSA-N 378.428 4.284 0 40 GIAB CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(Oc2ccccc2)cc1 8288998 HLGIXXKTQJETPH-UHFFFAOYSA-N 390.439 4.246 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 8395343 ARUMYUWLGIWRSA-FXAWDEMLSA-N 384.520 4.298 0 40 GIAB COc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1OC 8434704 MBBIMROXPYJJJK-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)C(C)C)n2)cc1 9155062 ZBIHMYHUOBJFIO-UHFFFAOYSA-N 396.516 4.010 0 40 GIAB Cc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C(C)C)cc3)n2n1 9937927 JBPYLQLBPDYHLW-UHFFFAOYSA-N 391.500 4.440 0 40 GIAB Cc1cccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1C 10336107 BEWWUSJOBQUCIG-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB CCn1nnc2cc(C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)ccc21 10427928 PUQZESSIXTVCTC-UHFFFAOYSA-N 382.427 4.042 0 40 GIAB COc1cc(CNC(=O)N[C@@H](C)c2cc3ccccc3o2)cc(OC)c1OC 10466630 DIJZYZKGGPMYJB-ZDUSSCGKSA-N 384.432 4.019 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)c4c(F)cccc4F)c3)csc2n1 11768158 JRUQKVCYWUENLS-UHFFFAOYSA-N 397.406 4.262 0 40 GIAB CC[C@H](C(=O)Nc1nnc(Cc2cccc(F)c2)s1)n1cnc2ccccc21 12148323 NWMWGNINFDXINH-MRXNPFEDSA-N 395.463 4.208 0 40 GIAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)C3CC3)C1)N2 12181794 XYYPFHBGTKXUGE-OFQRWUPVSA-N 398.473 4.117 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1 12553705 MXCLIXUFXLODMC-DEOSSOPVSA-N 398.510 4.117 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(F)c(Cl)c1 12562128 STFBMOLUPNEHCL-LBPRGKRZSA-N 375.831 4.045 0 40 GIAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OC1(CCCC1)O2 12581657 NJBFTZDHHGFFGY-UHFFFAOYSA-N 389.455 4.485 0 40 GIAB O=C(NP(=O)(O)O)c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 12618592 HDGZGWXYURHLJW-UHFFFAOYSA-N 392.351 4.120 0 40 GIAB Cc1ccc(CN(C)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c(C)c1 12792609 QVYZLDDDEHGBLC-ZRDIBKRKSA-N 390.527 4.214 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(C(=O)c2ccoc2)CC1 12918925 XPHVOZLLFIJCFG-UHFFFAOYSA-N 389.864 4.034 0 40 GIAB Cn1c(-c2ccccc2)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S 12924461 ZEDROIOVSLCRQD-UHFFFAOYSA-N 392.528 4.170 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc(-c2ccccc2F)o1 12927296 LEPHDQWVBXYREQ-UHFFFAOYSA-N 378.403 4.364 0 40 GIAB Cc1nnc2ccc(-c3cccc(NC(=O)Cc4cccc5ccccc45)c3)nn12 13538157 JRUQENRHMQVMLW-UHFFFAOYSA-N 393.450 4.434 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc12 15009457 DANNQQXHUSCWKO-VCHYOVAHSA-N 399.468 4.084 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1 15343956 JGOGYYGHCPMIQR-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB COc1ccc(Br)cc1Cn1cc(C(F)(F)F)cc(Cl)c1=O 18346805 JOMYAZFDPWPNRU-UHFFFAOYSA-N 396.590 4.340 0 40 GIAB c1ccc(CN2CC[C@@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 22586525 JRYSXBLVKOMTKC-LOSJGSFVSA-N 377.576 4.120 0 40 GIAB Oc1c([C@@H](c2ccccc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22851746 CGMBIJIQHMJOHM-MRXNPFEDSA-N 380.473 4.332 0 40 GIAB CN(CCOc1ccccc1Cl)C(=O)c1ccccc1NC(=O)c1ccco1 24185507 VAMLDPWNXUZOMK-UHFFFAOYSA-N 398.846 4.336 0 40 GIAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1I 30848439 LDJYNPAZZCZWLF-UHFFFAOYSA-N 385.632 4.217 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1C 30849198 OMJRQMZMJATRMS-JOCHJYFZSA-N 381.497 4.380 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3ccccc3F)sc2c1 32118963 CMMILDKSWWUTRQ-UHFFFAOYSA-N 387.505 4.327 0 40 GIAB CC(C)(C)c1ccc(C2(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)CC2)cc1 32300392 IFBXZMQVQSJTAN-UHFFFAOYSA-N 386.517 4.026 0 40 GIAB COCCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccccc1 32721556 IDIXETRDQRJETM-UHFFFAOYSA-N 389.908 4.416 0 40 GIAB CN1C(=O)CCc2cc(NC(=O)C3c4ccccc4Oc4ccccc43)ccc21 38677838 IXHHVZDKZLARTB-UHFFFAOYSA-N 384.435 4.472 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)c1 39580066 LUELUYBCCRBFBS-UQDCGMOVSA-N 381.472 4.396 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)OCCCO4)o2)c1 39982374 GVIIGXHVJREUOT-AWEZNQCLSA-N 380.400 4.124 0 40 GIAB COc1cc(CNc2ccc(N3CCCC3=O)c(C)c2)ccc1OC(F)F 40061411 ZSYUAGOSNAGVFY-UHFFFAOYSA-N 376.403 4.344 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 40104064 VAYDTMXHHXVSQW-MRXNPFEDSA-N 386.927 4.317 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(F)c(F)c2)c(OC)c1 40287910 JRBIRJHHZMBKEV-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB Cc1cc(OS(=O)(=O)c2ccc(Br)c(C)c2)c2ccccc2n1 41097184 KWOPNOOIIVPTCN-UHFFFAOYSA-N 392.274 4.382 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c(C)c1 44912097 GDHXWVXDPBDUNE-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCCNC(=O)c2cc(F)ccc2Br)C1 47039195 FJQFNBYMQRKFGT-OKILXGFUSA-N 385.321 4.076 0 40 GIAB Cc1nc(C2(NC(=O)c3cc4cc(Cl)ccc4nc3C)CCCCC2)no1 48353907 YOOCORODSVOPJI-UHFFFAOYSA-N 384.867 4.477 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(N2CCNC2=O)cc1 48680035 BVDFBUAYNUMRDA-UHFFFAOYSA-N 393.468 4.206 0 40 GIAB CC(C)n1cnnc1SCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 55800969 MOWWGAXGUHGTKH-UHFFFAOYSA-N 399.347 4.449 0 40 GIAB COc1cccc(Cn2c3cc(C)sc3c3cnn(CC(C)C)c(=O)c32)c1 57720365 ODPQMDVTBLVMJG-UHFFFAOYSA-N 381.501 4.434 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 58436711 QTONKKVOUVWRGY-UHFFFAOYSA-N 380.469 4.476 0 40 GIAB CCc1ccc(CNC(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)s1 69456634 KMCUCEOZEBNQJV-UHFFFAOYSA-N 380.473 4.280 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H]4CCOC(C)(C)C4)c(C)c3cc12 70666552 LLZPJQLBOZEXEQ-HNNXBMFYSA-N 397.471 4.081 0 40 GIAB biogenic CN(C)C(=O)c1cccc(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2ccccc2)c1 71792458 UVYRWEOXXMGJIK-BJKOFHAPSA-N 391.559 4.017 0 40 GIAB CC[C@@H](C(=O)N1[C@H](C(=O)O)COC12CCC(C(C)(C)C)CC2)c1ccccc1 71980468 HUFQVIKBSPEAND-FSTYKVKCSA-N 387.520 4.425 0 40 GIAB COc1ccc(CCCC(=O)N2CCCN(CCCc3ccccc3)CC2)cc1 78726131 KBHTYKUVPYBMBA-UHFFFAOYSA-N 394.559 4.185 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(C)cc2C(=O)Nc2ccncc2)c(C)c1 79020935 BJJASWKJYGOCCA-UHFFFAOYSA-N 389.455 4.277 0 40 GIAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCC[C@@H]1c1ccsc1 84618465 TVCXLJONKPNTLC-CQSZACIVSA-N 399.299 4.158 0 40 GIAB O=C(NC[C@@H](O)c1ccc(Cl)cc1Cl)c1cc(F)cc2cccnc12 95453464 WFXWYTZZSFGTQV-MRXNPFEDSA-N 379.218 4.144 0 40 GIAB COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCN2CCCCC2)c1 95946364 ZPWAHQWOHCGKHM-HSZRJFAPSA-N 391.515 4.249 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)c(Cl)c1)N[C@H]1CCCC2(C1)OCCO2 96006818 NPLZGDVJVKFNLF-HNNXBMFYSA-N 394.899 4.469 0 40 GIAB COCCNCc1cnc(C)c2oc(-c3cc(=O)oc4c(C)c(C)ccc34)cc12 96114009 QMUIVSQUYSUFKQ-UHFFFAOYSA-N 392.455 4.262 0 40 GIAB biogenic COc1cc([C@H]2C=C(c3ccccc3)Nc3nc(C(F)(F)F)nn32)ccc1O 102246662 KSQZIBFZIFHEIH-CQSZACIVSA-N 388.349 4.067 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104745744 IQLOGDPAOUVLFL-JQZBISMTSA-N 398.528 4.042 0 40 GIAB C[C@@H]1CCCCc2c(O)cccc2/C(=C(O)/C=C/C=C/C=C/C(=O)O)C(=O)O1 200194663 JASBGADMEMUKAU-CLEORBDWSA-N 384.428 4.073 0 40 GIAB biogenic,in-vitro CO[C@H]1CCN(c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)C1 206767665 XPIKNQMTUMHMNF-QHCPKHFHSA-N 386.495 4.431 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)cc1 223004971 HGJCAGNRSYSJDM-JOCHJYFZSA-N 380.532 4.043 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccc(C(C)(C)C)cc1 224179102 YRSWQXAEDCBEGJ-NRFANRHFSA-N 397.515 4.481 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)cc1Cl 224964382 PUIGGAAOWOGWHB-RBUKOAKNSA-N 398.919 4.259 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3cc(C)c(Cl)c(C)c3)ccc21 225101854 CGTCYWMPKGTDSI-UHFFFAOYSA-N 390.892 4.371 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225132078 FJJUPMYHKXZMFY-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(C)c(-c3ccc(C(=O)O)o3)c2)cc1 226355564 KRDIOCYPDMRGDH-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 252501036 UBWPJWKTECEOMO-OAQYLSRUSA-N 383.451 4.319 0 40 GIAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc3[nH]cnc3c2)CC1 257211784 CAIYKEOCTMWKIA-QHCPKHFHSA-N 379.504 4.321 0 40 GIAB COc1ccc(CCN2CCO[C@H](c3cccc(Cc4ccccc4)n3)C2)cc1 257237654 HHMMPOCQBCRLLG-VWLOTQADSA-N 388.511 4.297 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)N(C)Cc3ccccc3)sc2n1 408618251 FHBKZSXODDTKCD-UHFFFAOYSA-N 398.557 4.286 0 40 GIAB CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409094579 FAGROEWUQKZAPZ-UHFFFAOYSA-N 391.855 4.382 0 40 GIAB CCc1oc2ccccc2c1CC(=O)N1CCC(c2noc(C(C)C)n2)CC1 529413032 MKMPKEMRRNZDRM-UHFFFAOYSA-N 381.476 4.450 0 40 GIAB COc1ccc(CCC(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)cc1 575611449 VHZDZJONFDPUHD-NRFANRHFSA-N 381.497 4.206 0 40 GIAB COCC1(C2CCC2)CN(C(=O)N[C@@H](c2ccc(Cl)cc2)C(F)(F)F)C1 585101474 WAEKVQYKXZTVMD-HNNXBMFYSA-N 390.833 4.402 0 40 GIAB C[C@@H]1CCN(Cc2ccc(OCCN3CCOCC3)cc2)c2ccccc2S1 1658094741 WTRGOBUSNXLPPD-LJQANCHMSA-N 398.572 4.289 0 40 GIAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1cccc(Cl)c1 849510 SYNQSHHYUKQAMP-UHFFFAOYSA-N 375.837 4.033 0 40 GIAB Fc1ccc(-c2nc3ccc(Br)cn3c2NC[C@@H]2CCCO2)cc1 904214 WSCXWBLZDGCYKX-HNNXBMFYSA-N 390.256 4.494 0 40 GIAB O=C(c1cccc(F)c1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337258 KWPHHZZMOPXUQC-UHFFFAOYSA-N 385.439 4.051 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)C)c(OC)c1 1934237 CJHSUWMJVGVZBP-ZRDIBKRKSA-N 383.444 4.022 0 40 GIAB COc1ccc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1 2494442 RFZPVLHQUDTUOA-MRXNPFEDSA-N 388.729 4.158 0 40 GIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1cc(C)oc1C 3321116 XWTUXVJRUPLCMK-UHFFFAOYSA-N 393.461 4.054 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 3483340 WGZHAWNJBUSXGK-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1 4161508 NDGVZFQMWIMEJP-UHFFFAOYSA-N 395.550 4.011 0 40 GIAB CC(C)c1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3nc(N)[nH]c(=O)c32)cc1 101972839 WFFSQGIZSVIVEY-MRXNPFEDSA-N 384.439 4.025 0 40 GIAB Cc1ccc(C(=O)CSc2nc(=O)n(-c3ccccc3)c3c2CCC3)cc1 15840392 MLRGWWNHEBQRTF-UHFFFAOYSA-N 376.481 4.005 0 40 GIAB Cc1cccc(-n2c(SC/C=C/c3ccccc3)nnc2N2CCOCC2)c1 6994001 AZTWTBXZDYMLBS-UXBLZVDNSA-N 392.528 4.218 0 40 GIAB CC(C)[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1 32719068 DXNFQZWZCXGSTJ-KRWDZBQOSA-N 385.851 4.115 0 40 GIAB COc1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102365405 GXFDPKYQCODDDQ-QAQJPARQSA-N 378.310 4.045 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1 2685306 KCUWMGRUIGEWCN-UHFFFAOYSA-N 379.799 4.471 0 40 GIAB Cc1ccc(-c2nnc(-c3nc(-c4ccccc4)oc3N3CCOCC3)o2)cc1 41154341 XVSXRBGYSRPNHY-UHFFFAOYSA-N 388.427 4.204 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1 32888243 KXRGXQGSSSPEEJ-RYUDHWBXSA-N 378.350 4.052 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cccc2ncccc12 32903435 PYKIRHNXIIVZSX-NRFANRHFSA-N 379.891 4.455 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 32902330 YOLOUCRIKPXMFH-WIBUTAKZSA-N 376.497 4.070 0 40 GIAB O=C(Cn1cnc2sccc2c1=O)OCc1sc2ccccc2c1Cl 21837756 OLSHXXAYVUVIEW-UHFFFAOYSA-N 390.873 4.070 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 104096872 BIVKITRJRSZAIZ-CGTJXYLNSA-N 377.440 4.140 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 57519805 VZUMJVDLDWWAHN-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 101614469 WQBGYEHHLWDJIU-OJAKKHQRSA-N 377.838 4.195 0 40 GIAB Cc1ccc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)c(Br)c1 21700332 STALHLHVCVSCIX-UHFFFAOYSA-N 399.191 4.130 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)NCc2cccc(NC(=O)C3CC3)c2)c1 58144675 FLFLKBRZWQUWFT-UHFFFAOYSA-N 397.475 4.154 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](C)c1nnc2ccccn12 50295155 XDTMBWFCVYUICH-LBPRGKRZSA-N 397.891 4.306 0 40 GIAB COc1ccc(OCc2noc(CNc3ccc(Br)cc3)n2)cc1 12528503 SZWBWBOFVRNRLB-UHFFFAOYSA-N 390.237 4.032 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2Cl)c(-c2ccc(F)cc2)n1 57508826 HTFDITYEXDWMEP-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB Cc1cc2occ(CC(=O)Nc3nc4c(s3)CN(C)CC4)c2cc1C(C)C 23607038 YUXHQVVAQNUOKD-UHFFFAOYSA-N 383.517 4.490 0 40 GIAB CC(=O)c1cccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)c1 27020530 NNYKGNGBTLBGLQ-OAQYLSRUSA-N 392.480 4.310 0 40 GIAB O=C(Nc1cccc(-c2nnco2)c1)c1cccc(OCc2cscn2)c1 27110764 QRXONJSXJXIOMA-UHFFFAOYSA-N 378.413 4.024 0 40 GIAB Cc1cc(=O)oc2c(C)c(OCC(=O)c3c(C)n(C)c4ccccc34)ccc12 2091590 QYVORKFMPZBPHR-UHFFFAOYSA-N 375.424 4.472 0 40 GIAB biogenic COc1ccc2c(C)c(CCC(=O)Nc3ccc4oc(C)nc4c3)c(=O)oc2c1 27153135 AKXOGHAQMCYGCL-UHFFFAOYSA-N 392.411 4.131 0 40 GIAB COc1ccc(N(C)C(=O)c2c(-n3cccc3)sc3c2CCSC3)cn1 58163440 QGDDZUOZKDZRBQ-UHFFFAOYSA-N 385.514 4.008 0 40 GIAB C[C@H](SC(=S)N1CCCCC1)C(=O)c1cc(Br)ccc1O 2194617 QAJWHQBLIQYUAE-JTQLQIEISA-N 388.352 4.230 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3c(C)cccc3C)n2N2CCOCC2)cc1 22761486 WWBZAUJLHNRTTF-FCQUAONHSA-N 379.529 4.342 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2cccc(OC)c2)c1[C@@H]1C(=O)Nc2ccc(C)cc21 36359869 DFWHBVVLHINIBA-LJQANCHMSA-N 390.439 4.178 0 40 GIAB O=S(=O)(N[C@H]1CCc2ccccc21)c1ccc(Br)cc1Cl 10752538 CMTPAHHQROTCQP-AWEZNQCLSA-N 386.698 4.068 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 11093685 DURDNHKKIPNWCX-VGSWGCGISA-N 382.504 4.389 0 40 GIAB Cc1ccc(CN2C[C@@H]3[C@@H](C2)c2cc(-c4ccco4)ccc2S3(=O)=O)s1 306129570 IHCPDSURUBLFDO-FXAWDEMLSA-N 385.510 4.072 0 40 GIAB CSCc1c(C(=O)Nc2ccccc2N2CCOCC2)oc2ccccc12 3560283 FWFAUEHQKAIVCU-UHFFFAOYSA-N 382.485 4.385 0 40 GIAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1F 8083626 QQMJBDWDTUJNCS-NRFANRHFSA-N 376.431 4.114 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)Cc1coc2cc3c(cc12)CCC3 28937387 VJVYHWOTUDZIGQ-UHFFFAOYSA-N 378.424 4.419 0 40 GIAB COc1cccc(C2=N/C(=C\c3cc4ccc(OC)cc4nc3Cl)C(=O)O2)c1 6048516 XIANKNKADWYRGG-ZDLGFXPLSA-N 394.814 4.250 0 40 GIAB COc1ccc(O[C@H](C)C(=O)NCCSCc2cccc(Cl)c2)cc1 408705629 KFFBPAIGQDYSEF-CQSZACIVSA-N 379.909 4.166 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Oc3ncccn3)cc2C)c(C)c1 65223726 PFUMFTYRSHOTLH-UHFFFAOYSA-N 399.472 4.004 0 40 GIAB CCOc1cccc(CNC(=O)COc2ccc(Cl)cc2Br)c1 20455558 BRQAJVBPAHTLSM-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 4470537 SMURATFGGUWLNQ-KXUVPBGPSA-N 391.832 4.198 0 40 GIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1Cl 6477610 KNFNKPMLSYCUTK-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1 6418039 UXWMYCYAINIFMT-UHFFFAOYSA-N 395.532 4.153 0 40 GIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2ncsc2c1 14163448 VUKXPHAVCRFFBQ-UHFFFAOYSA-N 391.246 4.082 0 40 GIAB COc1ccc([C@@H](NC(=O)CN[C@H](C)c2cccs2)c2ccccc2)cc1 14124197 NJRKIGIZDVTOMY-ZHRRBRCNSA-N 380.513 4.313 0 40 GIAB COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)cc1 4510787 ZKYIMHXTJFKUCW-UHFFFAOYSA-N 397.422 4.114 0 40 GIAB Cc1nc2ccc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)cc2s1 5578218 LGYKXIWVWRFTJZ-UHFFFAOYSA-N 393.512 4.404 0 40 GIAB O=C(Nc1cccc(C2SCCCS2)c1)N[C@@H]1c2ccccc2C[C@@H]1O 70017548 ITUSPRSDWXWCDP-ZWKOTPCHSA-N 386.542 4.335 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 4786608 BGNVUYNDYLQLPV-UHFFFAOYSA-N 377.440 4.293 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 8395342 ARUMYUWLGIWRSA-XLIONFOSSA-N 384.520 4.298 0 40 GIAB CCN(C(=O)CN1CCC[C@H]1c1cc(OC)ccc1OC)c1ccc(F)cc1 15312888 XJJRBFHXZIIGRW-FQEVSTJZSA-N 386.467 4.033 0 40 GIAB Fc1ccccc1Cc1nnc2sc(Cc3c(F)cccc3Cl)nn12 8715034 RMSMWZIMGIWAHT-UHFFFAOYSA-N 376.819 4.299 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 8917202 XMUWKWBSLGSNDQ-OAHLLOKOSA-N 381.432 4.158 0 40 GIAB Cc1cccc(C(=O)Nc2cnc3sc4c(n3c2=O)CC[C@H](C(C)(C)C)C4)c1 9029119 ZOJFDAALGNEODQ-HNNXBMFYSA-N 395.528 4.468 0 40 GIAB O=C(CC1CCOCC1)N1CCCCC[C@@H]1c1noc(-c2ccc(F)cc2)n1 96001362 WDALKDXXRWRYHD-GOSISDBHSA-N 387.455 4.136 0 40 GIAB CCCC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96487561 AGLNASCTJISSMZ-HQCWJRAXSA-N 396.443 4.339 0 40 GIAB C[C@@H](NCc1c(F)cccc1N1CCCC1)c1nc(-c2cccc(F)c2)no1 97009668 FSUQZRDDANEEEN-CQSZACIVSA-N 384.430 4.466 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NC[C@H](O)c3ccccc3C(F)(F)F)cc2c1 84208244 ORRVFLYIAAXWPV-IBGZPJMESA-N 388.389 4.334 0 40 GIAB Cc1cc(-c2noc(CCC(=O)Nc3ccccc3-c3cn[nH]c3)n2)ccc1F 97108996 NIQIDKVUHQQSGN-UHFFFAOYSA-N 391.406 4.146 0 40 GIAB CCCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1OCCC 72414181 WJHFELIKOQEQSG-UHFFFAOYSA-N 377.506 4.051 0 40 GIAB COc1ccc(C(=O)N(C)C)cc1NC(=O)N(Cc1ccoc1)C1CCCCC1 95467067 HZWXYLURLVLXHK-UHFFFAOYSA-N 399.491 4.357 0 40 GIAB CCO[C@@H]1C[C@@H](NC(=O)c2cccc(NC(=O)c3ccco3)c2)C12CCCCC2 78878950 CWKIADYNLCCUJG-WOJBJXKFSA-N 396.487 4.390 0 40 GIAB COc1ccc(CCC(=O)N(Cc2ccccc2)C[C@@H](O)c2ccsc2)cc1 79094232 CGBHJFDYKUYLOX-JOCHJYFZSA-N 395.524 4.452 0 40 GIAB Cc1cc(NC(=O)N2CC[C@H](C(C)(C)C)[C@@H](O)C2)ccc1OCC(F)(F)F 95996550 FZQLQSKJAHGION-GJZGRUSLSA-N 388.430 4.197 0 40 GIAB CC(=O)O[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 123368478 FXIBWMJBQIDNKR-KACNBCGOSA-N 390.520 4.072 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@](O)(C(F)(F)F)C2)cc1 32101090 XZRNGRCOOOWCIE-QGZVFWFLSA-N 382.769 4.150 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1C 408673472 SIRNFNFTWMFNDT-IWMITWMQSA-N 388.467 4.257 0 40 GIAB O=C([C@H]1C[C@H]1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 533198131 PWLLRGAKRXTUDX-SFTDATJTSA-N 386.499 4.235 0 40 GIAB Cc1c(NC(=O)NC[C@@H](C)Sc2ccccc2)nnn1Cc1ccccc1F 549030072 YLZPVDRLDJFVQW-CQSZACIVSA-N 399.495 4.076 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72350234 KJNMSDLPSQPTQU-INIZCTEOSA-N 380.879 4.155 0 40 GIAB O=C(O)c1cc2cc(CN3C[C@H](c4ccccc4)[C@H]4COCC[C@@H]43)ccc2o1 565601481 XXAKINGYFNFWNC-AQNXPRMDSA-N 377.440 4.136 0 40 GIAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)nc3)c2cc1Cl 7988485 XSEKKCGTUDNUKL-UHFFFAOYSA-N 378.211 4.414 0 40 GIAB COC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)OC(C)(C)C)C1 77010447 DBCDAUQMWPPZIP-QHCPKHFHSA-N 396.487 4.091 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 136690790 DVLLDIZOMGJSFG-KLHJMIIUSA-N 388.467 4.203 0 40 GIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)CSc1ccc(F)c(F)c1 40052458 IHDVNTJDTOWAPQ-UHFFFAOYSA-N 397.397 4.460 0 40 GIAB CC(C)c1ccc(N2CCN(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 49026381 RDKANUSZIWFRMO-UHFFFAOYSA-N 391.393 4.108 0 40 GIAB COc1ccc(NC(=O)N(C)CCOc2ccccc2C)cc1OC(F)F 40104543 SCGCIHZPZQDKBQ-UHFFFAOYSA-N 380.391 4.148 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223129059 AIDORHWCYVGNKB-NRFANRHFSA-N 394.559 4.488 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)c(C)c1 224871090 TUPSFZQQCOILNA-UHFFFAOYSA-N 375.490 4.434 0 40 GIAB COCc1ccc([C@@H]2CCCN2C(=O)NCC2(c3cccc(OC)c3)CC2)o1 568576821 QPSPSSYUERFSKV-IBGZPJMESA-N 384.476 4.013 0 40 GIAB CCO[C@@]1(C)C[C@H]1NC(=O)Nc1ccc(Oc2ncc(Cl)cn2)c(Cl)c1 529086758 BSYARUVVRIWXKP-PBHICJAKSA-N 397.262 4.265 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccccc3)o2)c(OC)c1 224865692 MTDKQKZNLHQAFS-HNNXBMFYSA-N 380.444 4.169 0 40 GIAB O=C(CSCc1ccccc1F)NCc1nc(-c2ccc(Cl)cc2)no1 222713110 ZOKXWIUDFWHFNN-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 222950415 YQCXSCICXNAUNM-WOJBJXKFSA-N 377.517 4.040 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223129004 AIDORHWCYVGNKB-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1 225361812 SCMBOCLZLCMDNE-SFHVURJKSA-N 389.517 4.201 0 40 GIAB COc1ccc([C@H](C)NC(=O)CCc2nc(-c3ccccc3Cl)no2)cc1 225812174 INJGUYXRWVBLHL-ZDUSSCGKSA-N 385.851 4.209 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225072347 JGPDWBSCALTHKQ-NRFANRHFSA-N 398.572 4.421 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1C 225702425 JIDKTCFQTVMNGR-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 223049079 VKYASIMXSPCVRD-PMACEKPBSA-N 386.565 4.090 0 40 GIAB O=C(CCc1ccc(OC(F)(F)F)cc1)c1ccc(N2CCOCC2)cc1 199734219 RMNVOHFJCZKQNE-UHFFFAOYSA-N 379.378 4.237 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N(C)[C@@H](C)c2ccc(F)cc2)CC1 40103950 NGZSPROYOOUMPZ-KRWDZBQOSA-N 384.499 4.193 0 40 GIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CCCCCC1 224888644 UCPDWGCVYGYOGX-UHFFFAOYSA-N 377.282 4.439 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)n2)cc1OC 248133214 LLPPSTWOHUYHLD-RBSFLKMASA-N 382.485 4.368 0 40 GIAB O=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1CCc1ccc(F)cc1 257299229 RPEPQQGQROBMLL-NRFANRHFSA-N 391.446 4.441 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H](C)Oc1ccccc1F 90592646 PYDUCFGESSTVCT-GFCCVEGCSA-N 376.478 4.403 0 40 GIAB CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)[C@H](c2ccccc2)C1 585261751 GIZGTTXANMPENE-DEOSSOPVSA-N 399.494 4.476 0 40 GIAB Cc1cc([C@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)on1 52008755 RVDFOETYTKKTNP-CQSZACIVSA-N 389.253 4.133 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)c2ccc(-c3cnco3)cc2)C[C@@H](C)O1 55686406 UVFNQOWBNJIILD-IYBDPMFKSA-N 377.444 4.208 0 40 GIAB O=C(C[C@@H]1OCCc2ccsc21)Nc1ccc(-n2cnc3ccccc32)nc1 95349290 BOVKVKNZRCJNHC-SFHVURJKSA-N 390.468 4.125 0 40 GIAB CCOc1cc(=O)n2c(c1C(=O)Nc1cc(Cl)ccc1Cl)CCCC2 169752908 NLPIHQNKHCBSPD-UHFFFAOYSA-N 381.259 4.142 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 5861555 QCZRVEYJMFKDPG-GOSISDBHSA-N 398.484 4.085 0 40 GIAB Cc1ccc(OCCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1 5987027 VQOGEBCYHINNEA-UHFFFAOYSA-N 397.471 4.175 0 40 GIAB Cc1ccccc1CC(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 13227657 OMDTYQOZBZXFQD-HXUWFJFHSA-N 386.499 4.219 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714259 YLFUTOHUXJWBMU-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)OCc3c(Cl)cccc3Cl)CC2=O)cc1 16292896 KOXBFGPFSBVSHF-ZDUSSCGKSA-N 378.255 4.398 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)CC1 17333503 JYCRTIVKXYJZKP-UHFFFAOYSA-N 383.250 4.104 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2CCC(Cn3ccnc3C)CC2)cc1 19715497 IEWKAJUUZMXHCN-UHFFFAOYSA-N 394.519 4.288 0 40 GIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(O)c1 6307900 PMNSXACWWICITG-DHDCSXOGSA-N 387.794 4.062 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)[C@H]3CC=CCC3)cc2)n1 12257085 ODKGEKLQLYJCQX-FQEVSTJZSA-N 384.483 4.487 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CCC(N2CCc3sccc3C2)CC1 238872788 NHUAWAQQAGLFRT-UHFFFAOYSA-N 390.549 4.029 0 40 GIAB O=C(OCCF)N1CCC([C@@H]2CCCCN2Cc2cc(F)ccc2F)CC1 2056225960 GHRKVQITMFYNDC-IBGZPJMESA-N 384.442 4.137 0 40 GIAB Cn1/c(=N\C(=O)c2ccccc2Br)sc2cccc(Cl)c21 12180817 HMSQXBIKZUVFKG-OBGWFSINSA-N 381.682 4.397 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)cc1)c1ccc(C(F)(F)F)nc1 575609575 DLYNOZJGQRUBQT-MRXNPFEDSA-N 392.402 4.292 0 40 GIAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccccc1Br)n2C 100814209 RPCPSTIARFKPRJ-HTXNQAPBSA-N 391.290 4.142 0 40 GIAB O=c1c2ccccc2nc(SCCCOc2ccccc2)n1C[C@@H]1CCCO1 7831818 CGCDWHFKGMBVPC-SFHVURJKSA-N 396.512 4.137 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)NCc1ccco1 892248 MQCWNKFOMCRVKV-UHFFFAOYSA-N 396.516 4.317 0 40 GIAB CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)cccc3CC)n2)cc1 4130062 XOUCZFNNCHCRHO-UHFFFAOYSA-N 393.491 4.029 0 40 GIAB CCCCn1nc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)c1Cl 32282023 OEKHURHCQZSTBT-ZDUSSCGKSA-N 391.899 4.297 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)[C@@H]1C 4767202 FMFJNFIDEHMIKY-KKZNHRDASA-N 393.698 4.140 0 40 GIAB CC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)CC1 6348779 DXJXPUUVIMCORO-UHFFFAOYSA-N 386.492 4.251 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCCC2)cc1OC 7849921 BSZUQKMCDVNGSI-ACCUITESSA-N 394.515 4.019 0 40 GIAB COc1ccc(N(C(=O)C(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl 11990499 CGVRQBGSOMEULN-UHFFFAOYSA-N 381.881 4.117 0 40 GIAB COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C2CCCCC2)CC1 32956562 KNWAGJGHQZHTCD-UHFFFAOYSA-N 393.911 4.178 0 40 GIAB Cc1sc2ncnc(SCC(=O)N3CCC[C@H](C(F)(F)F)C3)c2c1C 10286726 LNSQNMLPUFNDGV-NSHDSACASA-N 389.468 4.201 0 40 GIAB CCCCCOc1ccc([C@H](O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 19314208 TXAXLUUOZDHBRR-ZEQRLZLVSA-N 383.532 4.405 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N[C@H]2CCCC[C@H]2C)cc1Cl 54363110 JFDBWCUIGCVGSW-RNCFNFMXSA-N 380.735 4.268 0 40 GIAB CCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1OC 9247858 YQQWUDYIMXJMFO-UHFFFAOYSA-N 385.460 4.286 0 40 GIAB CCOCc1c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)oc2ccccc12 8074536 ICSHKWXPNPCIRO-UHFFFAOYSA-N 378.428 4.114 0 40 GIAB COc1ccc2c(c1)N(C(=O)Cc1csc(-c3ccccn3)n1)CCCC2 79094136 FHTOZGXIDJJGES-UHFFFAOYSA-N 379.485 4.126 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2Cl)cc1 9764588 SUKVHCIQZAJLGR-UHFFFAOYSA-N 382.641 4.323 0 40 GIAB O=C(Nc1ccc(Sc2nncs2)cc1)C1=NO[C@@H](c2ccccc2)C1 56092341 VFILUCHKTFVMPL-MRXNPFEDSA-N 382.470 4.145 0 40 GIAB O=C(Cc1csc2nc(-c3ccccc3)cn12)N[C@H]1CCOc2ccccc21 12507155 RYDMQHFHDHJNCP-SFHVURJKSA-N 389.480 4.245 0 40 GIAB Cc1cc(NC(=O)Cc2ccc(Br)cc2)n(Cc2ccccc2)n1 28220137 YYFJJMCTSWATRN-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB CCOc1ccc2nc(Nc3nc(-c4ccccc4C)cc(=O)[nH]3)nc(C)c2c1 20633983 CEGCNHZHIPZCJZ-UHFFFAOYSA-N 387.443 4.139 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)cc1 3271768 TXSJGRATQMZEOJ-UHFFFAOYSA-N 395.532 4.041 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1SC=C2Sc3nnc(C)n3N21 36080043 UWHZDTMHXRNXAU-HNNXBMFYSA-N 388.909 4.022 0 40 GIAB C[C@H](CC(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(F)cc1 58210088 JAMJXDRATJNMNT-OAHLLOKOSA-N 378.488 4.083 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccnc3)[C@H]2c2cccs2)cc1 58354678 AFAJSOPJWVTFFM-XLIONFOSSA-N 377.469 4.184 0 40 GIAB CC(C)NC(=O)Nc1ccccc1C(=O)Nc1cc(Cl)c(N)c(Cl)c1 58364876 PDQHZKLLKGUDNO-UHFFFAOYSA-N 381.263 4.358 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(F)c(Cl)c2)c1 10490198 UNYVZKAVGMFCQH-UHFFFAOYSA-N 376.844 4.347 0 40 GIAB CC(C)OC(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 58406782 PGCAKDBIHWNERE-UHFFFAOYSA-N 383.375 4.256 0 40 GIAB CC(C)Oc1ncccc1CNC(=O)CCC(=O)c1ccc2c(c1)CCCC2 59057024 FBPGIUVQGMLQGX-UHFFFAOYSA-N 380.488 4.027 0 40 GIAB C[C@H](NC(=O)NCc1ccnc(OCC(F)(F)F)c1)c1ccccc1Cl 59037498 KPRQVQGSVLXMAJ-NSHDSACASA-N 387.789 4.237 0 40 GIAB COCCNC(=O)c1cc(-c2ccccc2)nc2onc(-c3ccccc3F)c12 36618482 SIJHULXONPUKDA-UHFFFAOYSA-N 391.402 4.072 0 40 GIAB O=C(Nc1ccccc1I)c1c(F)cccc1Cl 3549413 CYYGFVOIKRVLBH-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB O=C(OCc1cccc2ccccc12)c1ccc(S(=O)(=O)C(F)F)cc1 3548899 RWEWTJSARWUWHL-UHFFFAOYSA-N 376.380 4.193 0 40 GIAB NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 3620860 NCPOLKOMJGGKPU-UHFFFAOYSA-N 380.517 4.105 0 40 GIAB COC(=O)c1ccc2c(O)nc(CN(C)[C@@H](C)c3cc4ccccc4o3)nc2c1 13012145 QWZFUKVDFQNULE-ZDUSSCGKSA-N 391.427 4.061 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1 20151620 PFVJMZGHEYBQFI-UHFFFAOYSA-N 394.496 4.437 0 40 GIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3nnc(C4CC4)s3)c2C)cc1 6085147 SQTZFAGONWVXFD-ZHACJKMWSA-N 393.516 4.237 0 40 GIAB O=C1C(Cl)=C(Nc2cc(Cl)cc(Cl)c2)C(=O)N1Cc1ccccc1 4341216 KRLIKQNRPROPOE-UHFFFAOYSA-N 381.646 4.425 0 40 GIAB CCOc1ccc2nc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)sc2c1 14250433 VGXIBFDUUIUOHC-UHFFFAOYSA-N 399.497 4.382 0 40 GIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(Cl)s1 14253544 OIIZBKKLNBCOOA-GFCCVEGCSA-N 394.861 4.272 0 40 GIAB C[C@H](NC(=O)c1cnn(Cc2ccccc2)c1)c1ccccc1Br 14240835 GHNWARGQLRQULI-AWEZNQCLSA-N 384.277 4.185 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(OC)cc3)C2=O)cc1 6554293 UROCMEMGXTWQNO-XDHOZWIPSA-N 397.452 4.013 0 40 GIAB CCCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c1ccccc1F 6636146 KCKJLVQGWYRXNS-UHFFFAOYSA-N 395.459 4.414 0 40 GIAB Cc1c(-c2nc3ccccc3[nH]2)c(NC(=O)C(C)C)n(C[C@H]2CCCO2)c1C 6665260 IRMDLSVXHZNZHK-MRXNPFEDSA-N 380.492 4.422 0 40 GIAB COc1cc(CNC(C)(C)CO)ccc1OCc1ccc(Cl)cc1Cl 6883144 SQWADANVTVXASS-UHFFFAOYSA-N 384.303 4.442 0 40 GIAB Cc1sc2ncnc(N3CCC(C(=O)N4CCc5ccccc54)CC3)c2c1C 6846268 CHQFWTMTTDHAMF-UHFFFAOYSA-N 392.528 4.114 0 40 GIAB CCCCOc1cccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)c1 20141521 ZOIHVIDCTNKECA-UHFFFAOYSA-N 377.824 4.478 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1 4973820 MSLLNLSBZXXOGL-UHFFFAOYSA-N 375.428 4.056 0 40 GIAB CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCC(=O)O 5952012 DNFAQGSPYAWDOM-UHFFFAOYSA-N 375.446 4.094 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(C)cc3)no2)c(OC)c1 15367094 VGTQEEKLRNZMDR-IBGZPJMESA-N 379.460 4.399 0 40 GIAB CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1 8743465 RBJCEGNCJRXDCS-UHFFFAOYSA-N 376.429 4.497 0 40 GIAB CCCCn1c(=N)n(C[C@H](O)c2ccc(Br)cc2)c2ccccc21 19854816 PKDWMCPOYGKOMG-SFHVURJKSA-N 388.309 4.218 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(CCO)CC2CC2)cc1 95431169 SQYMMHVKYUBRKP-UHFFFAOYSA-N 392.499 4.007 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)c1 27749869 LMKRDAUXWOSOFJ-UHFFFAOYSA-N 394.210 4.369 0 40 GIAB COc1ccc(CNC(=O)CC2(N3Cc4ccccc4C3=O)CCCCC2)cc1 1548348528 LIOMLGZYOQKXIF-UHFFFAOYSA-N 392.499 4.060 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3O2)cc1F 515129941 UEGKICBGDSDBQN-JOCBIADPSA-N 396.418 4.044 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccccc2)C1 72344784 FNFCFXKZBPRWKP-NRFANRHFSA-N 388.515 4.062 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2nccnc2-c2cccc(F)c2)C1 72358670 IQKIKBWPNMVIRU-GOSISDBHSA-N 391.446 4.068 0 40 GIAB Cc1nc(O)c(Br)cc1C(=O)NC1(C(C)(C)c2ccccc2)CC1 1569022012 STMHVRIMBZCTOX-UHFFFAOYSA-N 389.293 4.098 0 40 GIAB O=C1CCCN1Cc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1 225648985 YEBQZICMBHUXGG-UHFFFAOYSA-N 391.899 4.088 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 223564674 NQOFRZWMAFGCIC-QFIPXVFZSA-N 380.532 4.343 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1 222688519 YYGHMYHOJIYQAR-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSc1ccccc1 225072219 SRAMTKOSIBMBHV-HXUWFJFHSA-N 384.545 4.112 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 222526469 DXXVQQGQCOVNEY-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1 138405205 OCPGSENVEZWSBJ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224310111 XHVXTUKYZOCISK-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCc1noc(-c2cnc3nc(C)ccc3c2Nc2ccc(C(=O)OC)cc2)n1 49420752 YPQWKHPFQGISHR-UHFFFAOYSA-N 389.415 4.081 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)c1 224322535 FLOQMEAORWCXSU-GOSISDBHSA-N 384.495 4.374 0 40 GIAB Cc1ccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c(C)c1 223355996 ASFQAQNBTWLGNP-UHFFFAOYSA-N 386.249 4.046 0 40 GIAB CC(C)Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2ccccc21 96224152 OWZQXCYFOZBAJG-UHFFFAOYSA-N 391.515 4.057 0 40 GIAB COc1cccc(C2=NN(C(=O)CCN3CCCCC3)[C@@H](c3ccccc3)C2)c1 95116605 NVGFGRYZPMTDLT-HSZRJFAPSA-N 391.515 4.249 0 40 GIAB CC(C)(C)CC(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCCC1)c1ccccc12 96242123 NQSKVLAXODIWJV-IBGZPJMESA-N 396.575 4.483 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cccnc3)o2)c1 257290081 QBMVRMVYHSJYOC-HXUWFJFHSA-N 377.444 4.036 0 40 GIAB CC1(C)[C@H](NC(=O)c2cncs2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257293228 QOPZBIHWSJKNBC-WBNVOKHJSA-N 382.529 4.456 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1F 614744715 CFJKXXCMYWCVJM-UHFFFAOYSA-N 387.461 4.311 0 40 GIAB O[C@H](Cc1ccc2ccccc2c1)CN1CCC[C@@H](O)[C@H]1CCc1ccccc1 1654845243 YUIHAAFSAALIMR-TWJOJJKGSA-N 389.539 4.201 0 40 GIAB O=C(N[C@@H]1CCC12CCOCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 585410023 YVNDMLSLHMURKZ-CYBMUJFWSA-N 381.316 4.413 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1 1615159143 NQSWTWZFIVPDGK-PMACEKPBSA-N 382.479 4.496 0 40 GIAB CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 26140730 HGBFEEUETRZSLU-UHFFFAOYSA-N 381.398 4.311 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1cccc2ccccc12 2227817 KFFGVFRZBYMAHN-JOCHJYFZSA-N 396.450 4.421 0 40 GIAB O=C(O)c1ccc(CN2C(=O)S[C@@H](Nc3cccc4ccccc34)C2=O)cc1 2223753 LGORDELEJHVZEZ-GOSISDBHSA-N 392.436 4.172 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1[C@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 13563662 LPNFEPVPRCCPAD-RTHVDDQRSA-N 391.393 4.147 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13685315 SULQURRPLZKFCX-INIZCTEOSA-N 376.456 4.386 0 40 GIAB C[C@@H]1CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32 14671883 ZLJIUTXQPFJWNO-MCMMXHMISA-N 396.487 4.391 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 14675652 PIRKCPTVJIWODI-JOCHJYFZSA-N 394.858 4.339 0 40 GIAB CC(C)n1nc(C(=O)NCCCSc2ccc(F)cc2)c2ccccc2c1=O 15496878 NLOVYGWTYUTWHC-UHFFFAOYSA-N 399.491 4.029 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1C 17077249 GOGHOLVMJFBTSC-UHFFFAOYSA-N 377.488 4.262 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NCC)C1 19501072 RNKADRUMIIBHOA-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB CCc1nnc2n1C[C@H](c1ccc(NC(=O)CCc3ccccc3F)cc1)CC2 19699141 QMOGVXHMGYPLJJ-GOSISDBHSA-N 392.478 4.281 0 40 GIAB O=S(=O)(c1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1Cl 6864398 BOTRSEQASYTNTG-GOSISDBHSA-N 386.860 4.473 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(F)c(F)c1 6377686 BUQZVWZRUJCKEU-UHFFFAOYSA-N 376.584 4.398 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(Br)cc2N)cc(C)c1Cl 226359298 QJFORIAKNHXYIO-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB COc1ccc(C(=O)N2CC(n3c(C(C)(C)C)nc4ccccc43)C2)cc1F 1889273381 HQXLRTJTLPQLTF-UHFFFAOYSA-N 381.451 4.179 0 40 GIAB COc1cc(Cn2cnc3ccccc32)c(OC)cc1Cn1cnc2ccccc21 2281849 NKAFXPBXQGDXTG-UHFFFAOYSA-N 398.466 4.500 0 40 GIAB O=C(/C=C/c1ccco1)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 4374847 XGAPPLDCZJKPET-BQYQJAHWSA-N 398.875 4.076 0 40 GIAB Oc1c([C@H](c2ccc(F)cc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852199 MVERIIXKTGNBHO-INIZCTEOSA-N 398.463 4.471 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)c1nc2ccccc2s1 206609012 YOKNXPRXMURMKP-UHFFFAOYSA-N 384.526 4.368 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)N(C)CCOc2ccccc2C)n1 40050884 ULRYGSCLESCUJU-UHFFFAOYSA-N 397.500 4.130 0 40 GIAB Cc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1C 30955116 VGRYUNJLAQKBMB-UHFFFAOYSA-N 390.487 4.204 0 40 GIAB O=C(NCCc1c(-[n+]2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1 2543504 OQUIRLSXZLQOSD-UHFFFAOYSA-O 376.867 4.071 0 40 GIAB Cc1cc(C)cc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c1 51315195 ZLMDLWSGUFIHJE-UHFFFAOYSA-N 387.233 4.473 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCC(C)CC4)n3c2cc1C 1223268 FUJOECVYCBZQGL-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB CSc1ncc(Br)c(Nc2ccc(Br)cc2)n1 1679405 DGYJPZYMEUZIIC-UHFFFAOYSA-N 375.089 4.467 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1cccc(C)c1)CSC2 4079158 JEQPQKIIZFGXLG-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 4329868 FSKOAOQMUMHRDS-UHFFFAOYSA-N 386.908 4.429 0 40 GIAB CC(C)COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1 11915558 RXZGSMXGVIDFQW-AWEZNQCLSA-N 399.422 4.317 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 6509861 WOUWFCQYEOEUFS-SNVBAGLBSA-N 385.678 4.254 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CC[C@H]2CCCC[C@@H]2C1 7692153 MLTADFUZSBUPON-SJLPKXTDSA-N 396.560 4.276 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)c1cccc(F)c1 100426566 LZWLQFFYIMNBQX-PMACEKPBSA-N 399.441 4.312 0 40 GIAB Clc1ccc(Cl)c(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)c1 8928345 ZWQZWLDVYPGFPY-UHFFFAOYSA-N 390.274 4.359 0 40 GIAB COc1cc(-c2nc3c4c(C)c(C)sc4ncn3n2)ccc1OC(F)F 2791033 DEZMPGGKFIHPIA-UHFFFAOYSA-N 376.388 4.233 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)NC1(C(F)(F)F)Oc2ccccc2O1 2725267 UKNFTNUAABIREW-UHFFFAOYSA-N 376.693 4.288 0 40 GIAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 102801670 RLDUFYDUJCVINX-FASAQXTFSA-N 397.858 4.485 0 40 GIAB CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(=O)CC)c1ccccc1-2 684582 QLBWSFDFXYAIPF-SFHVURJKSA-N 382.445 4.078 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)cc1 12274594 GAJWLKPEGAMPRA-UHFFFAOYSA-N 399.244 4.336 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1C 679543 COROUALOPQXYRU-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(Cl)s3)n2)cc1 12387871 XICGWIGYYHQIHE-UHFFFAOYSA-N 391.905 4.413 0 40 GIAB Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 959102 QDBXKZHWAHBXCL-UHFFFAOYSA-N 379.382 4.494 0 40 GIAB C[C@H](OC(=O)c1sccc1-n1cccc1)C(=O)Nc1ccc(F)cc1F 22888532 FOEBVPSPKFZZTE-NSHDSACASA-N 376.384 4.001 0 40 GIAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc(Cl)cc2)c(OC)c1OC 20461705 UTPGOUGLFHAGEK-XYOKQWHBSA-N 375.852 4.038 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 23738205 LAUCCHHPDACVPK-FQEVSTJZSA-N 375.472 4.217 0 40 GIAB COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1OC 1326742 VWLYIOIZKYQUHK-UHFFFAOYSA-N 382.485 4.333 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCOCC1 1383646 YDSUSXZBFHYXEI-FPYGCLRLSA-N 392.282 4.444 0 40 GIAB COc1ccccc1[C@@H](NC(=O)Nc1cccc2ccccc12)c1nccn1C 25073389 TWCZWWHKCIIATE-OAQYLSRUSA-N 386.455 4.493 0 40 GIAB O=C(Nc1ccc(F)cc1-c1nc2ccccc2s1)N1CCC[C@H](CO)C1 106948851 NQAZQLZQBQAQBH-ZDUSSCGKSA-N 385.464 4.339 0 40 GIAB COc1ccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 100423285 TYPDLZQYXQLSKQ-WOJBJXKFSA-N 381.545 4.177 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccccc2OC)c1 10287671 FGYUJJSPZJIFGH-UHFFFAOYSA-N 376.840 4.105 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1c[nH]c2ccccc2c1=O 58295466 KJGZSPIXVXKPLU-UHFFFAOYSA-N 375.359 4.107 0 40 GIAB COc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccc(C)s4)C2)OC3)cc1 306138452 RXUDDJMDCVYHNA-QFIPXVFZSA-N 395.528 4.104 0 40 GIAB Cc1cc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2c2ccccc12 3326977 CIPHWRQNMLIGFK-OAHLLOKOSA-N 388.496 4.261 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)Nc1nc(-c2ccc3c(c2)CCO3)cs1 10895387 VBSMUUXREYLRJZ-UHFFFAOYSA-N 390.468 4.193 0 40 GIAB CCn1cc(C(=O)Nc2ccccc2C(F)(F)F)c(=O)c2cc(OC)ccc21 22235809 CMERKKCLTVQJGY-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccc(F)cc2)nc1 48341163 VDDVXLZEXVESFO-UHFFFAOYSA-N 376.391 4.461 0 40 GIAB COc1ccc(CC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408714135 JNWXUEUNQSBGGN-UHFFFAOYSA-N 393.487 4.244 0 40 GIAB CCOc1cc(C(=O)Nc2cc(OC)ccc2OC)cc(Cl)c1OCC 408556776 LMRFMSGYFPOCIU-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N(C)Cc3ccc(C)o3)s2)cc1OC 39520102 RTDNGPZNAAZHSA-UHFFFAOYSA-N 386.473 4.309 0 40 GIAB CC(=O)COc1ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc2c1 4340025 XWJXMTQPIGLDOQ-UHFFFAOYSA-N 396.782 4.188 0 40 GIAB biogenic CC(=O)c1cccc(NC(=O)Cn2c(NCc3ccccc3)nc3ccccc32)c1 6552551 NVYIXDPRLLTSLH-UHFFFAOYSA-N 398.466 4.490 0 40 GIAB C[C@@H]1CCc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)o1 8778303 VEWXKXCMYSFDSK-OAHLLOKOSA-N 379.485 4.120 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)c(C)c1 14412961 CTGCOCIPITXZJP-UHFFFAOYSA-N 396.878 4.024 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1c[nH]c2ccccc12 14596389 HSGBWLVVVPPFRC-UHFFFAOYSA-N 392.377 4.393 0 40 GIAB O=C(COc1ccc(Br)cc1)Oc1ccc(Br)cc1 5675030 KDJNSUIYZKOUOY-UHFFFAOYSA-N 386.039 4.196 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](/C(C)=C/c2ccccc2)N3)C1 6732662 FCSUBAQQRFMIAW-YLZCUGDYSA-N 397.500 4.422 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(s1)CCCC2 6790206 GHRSXTMINRZCLM-UHFFFAOYSA-N 379.865 4.084 0 40 GIAB CCOC(=O)NC(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1 6821989 FZQXQSMBDNUMIK-UHFFFAOYSA-N 396.468 4.275 0 40 GIAB CCOc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2cccnc2)cc1 6831465 NSRJFODFVSQMTB-IBGZPJMESA-N 396.516 4.389 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccn3)/c(=N/c3ccc(F)cc3)oc12 67293533 BTZGDEHMKXEDLI-LVWGJNHUSA-N 389.386 4.460 0 40 GIAB COc1ccccc1-n1nnnc1SCCOc1ccc(Cl)cc1Cl 15410986 OXGNWFQQLQNCFF-UHFFFAOYSA-N 397.287 4.149 0 40 GIAB CC1CCN([C@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)CC1 15860060 KJQKSQQTVPFOSQ-QGZVFWFLSA-N 391.309 4.245 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(=O)c2ccccc2o1 7688754 DMXDHIRBWXQBAG-UHFFFAOYSA-N 384.363 4.447 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1csc(-c2ccsc2)n1 7641009 SZBLKMXEZMCCIZ-HXUWFJFHSA-N 395.509 4.155 0 40 GIAB COc1ccc(C2(C(=O)Nc3nc4c(s3)CCCCC4)CCOCC2)cc1 71285898 WOVNZNYPVBSLSO-UHFFFAOYSA-N 386.517 4.108 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1 9328171 ZDSSCRBKBSHQCS-UHFFFAOYSA-N 387.892 4.043 0 40 GIAB CCN(Cc1cccs1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 97212376 IEKIEGXFWDEJLX-UHFFFAOYSA-N 381.379 4.479 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](C(=O)N(CC(F)(F)F)c2cccc(Cl)c2)C1 79015441 DBRVBFBYJRMCIA-CYBMUJFWSA-N 390.833 4.130 0 40 GIAB Cc1nnc([C@@H]2CCCN2C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 89736247 HZDWRGRKZBVVQB-HNNXBMFYSA-N 384.436 4.179 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3O)oc2c1 408628942 YLTQQVKDPSQLII-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 631348 OUMUYOFGPSQJMN-UHFFFAOYSA-N 395.411 4.072 0 40 GIAB biogenic O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 512729303 PYXRRBWMUCBSFY-UHFFFAOYSA-N 392.425 4.049 0 40 GIAB Cc1[nH]nc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1C 524502288 XVSNPAHASVNPCG-UHFFFAOYSA-N 389.434 4.200 0 40 GIAB CCn1ccnc1[C@@H]1CCCCN1C(=O)c1ccc(Oc2ccccc2)cn1 555951471 YTXVGELOZIHNDL-FQEVSTJZSA-N 376.460 4.458 0 40 GIAB O=C(Cc1ccccn1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1 72349488 CTHVNAPZVLCFSX-UHFFFAOYSA-N 389.474 4.155 0 40 GIAB CSc1ncccc1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 7657238 KGVVGYBPMDNNJC-UHFFFAOYSA-N 378.453 4.413 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 35289394 JNDGHEFHTZZUEX-KRWDZBQOSA-N 391.830 4.123 0 40 GIAB CCn1ncc(CN2CCC(c3ccc(Nc4ncccc4C)cn3)CC2)c1C 72374251 JZYUGRKITXUMRN-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCCc1ccc(OC)c(OC)c1 219320768 PCBYMGAJSDJJOS-QGZVFWFLSA-N 391.895 4.264 0 40 GIAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)C3CCCCC3)n2)s1 72375188 QFNJTHLNLYGPRN-MRXNPFEDSA-N 385.537 4.483 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2ccc(Nc3ccccn3)cn2)C1 72353290 ZQYOSMPQGBQWDU-SFHVURJKSA-N 388.471 4.005 0 40 GIAB Cc1nc2nc3ccn([C@@H]4CCCC[C@H]4C)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398549 OMNAQROCNLFTHF-FZKQIMNGSA-N 391.450 4.305 0 40 GIAB COc1ccc(C(=O)N2CCOCC2)cc1CSc1ccc(Cl)cc1 224389672 RACVUXKBZMMKJK-UHFFFAOYSA-N 377.893 4.113 0 40 GIAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCCCc3ccccc3)cn2)C1 223963611 FNQHMPUUVNSJGV-QZTJIDSGSA-N 382.577 4.483 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 224985309 OAUQBVAEUFAWRU-UHFFFAOYSA-N 386.879 4.372 0 40 GIAB O=C(COC1CCCCC1)Nc1ccc(Br)cc1Br 40140243 XSUSTTDNDJTGSN-UHFFFAOYSA-N 391.103 4.499 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1C 223853602 MVJURAIEJJPNCB-SFTDATJTSA-N 392.528 4.403 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1 223677821 DVIDDHMBBRVCOI-QFIPXVFZSA-N 394.559 4.384 0 40 GIAB CC(C)Oc1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 42645924 WBQAYXBRNQJMME-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB CCC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224873393 UAUMOIUZKYECNO-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2C)c1 225200150 QHCQSDPNBCCTEX-KRWDZBQOSA-N 388.533 4.187 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccccc1 225712815 UPZPBAGBCCLYFW-INIZCTEOSA-N 390.530 4.074 0 40 GIAB O=S(=O)(Nc1ccccc1)c1ccc(Br)c(C(F)(F)F)c1 98072950 WLUWKHUOECKNAC-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB O=C1N(CC2CC2)[C@H](c2ccccc2)C12CCN(Cc1ccc(F)cc1)CC2 96100272 PLCMRYQWVLDZLF-JOCHJYFZSA-N 378.491 4.401 0 40 GIAB CC(C)Oc1cccc(CNc2cc(-c3c[nH]nc3[C@@H]3CCN(C)C3)ccn2)c1 257306322 STUQPOSWGLWSHB-LJQANCHMSA-N 391.519 4.290 0 40 GIAB Cc1ccncc1CC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 585100469 XWAGCRFSIYJYNH-QGZVFWFLSA-N 392.499 4.119 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CCC2)CC1 257299772 RRNQLXOGUMNBLH-UHFFFAOYSA-N 390.527 4.051 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257307601 SZKPQFRIMHTSKH-SFHVURJKSA-N 382.851 4.076 0 40 GIAB Cc1ccnc([C@@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257252695 JVTLAGZDUJLODK-MRXNPFEDSA-N 377.444 4.123 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)CC1 585285970 GAXRBSGJPHZOKG-ZWDAVXSWSA-N 397.506 4.012 0 40 GIAB Cc1ccccc1Cn1c(CCNC(=O)Cc2ccccc2)nc2ccccc21 2721416 PYIRNPWASXFYMP-UHFFFAOYSA-N 383.495 4.294 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C(C)(C)C)no3)n2)cc1 5318650 ZUKIFCGDBHOWAB-UHFFFAOYSA-N 385.493 4.050 0 40 GIAB Cc1cc(/C=C/C(=O)N[C@H]2CCOc3ccccc32)c(C)n1Cc1ccco1 12994762 UTYIHXCPYUQWRN-GLCJEOIMSA-N 376.456 4.399 0 40 GIAB CC1(C)C[C@@H](NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1 13674058 GIFOWCITDDPGLR-OAHLLOKOSA-N 396.306 4.030 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC(C)C)c2)cc1 17301107 FOEJCWLAVAMWGM-UHFFFAOYSA-N 388.533 4.277 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 19400478 RDCZZDSXLRNKBC-OFNKIYASSA-N 392.547 4.240 0 40 GIAB O=C(O)/C=C\C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1C2=O 5103586 HZSKKIRIDHMDNM-UPHRSURJSA-N 396.613 4.438 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1N1CCCC1 6610543 BKEDWLDKWFJGJQ-UHFFFAOYSA-N 388.393 4.294 0 40 GIAB OCc1cc(Br)c(OCc2ccccc2F)c(Br)c1 236503782 FWBVUSONUPISNK-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB CCOc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1OCC 4314926 ALSNMHLCJLTPOJ-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB O=c1nc(SCc2ccc(Cl)cc2)c2c(n1Cc1ccccn1)CCC2 5264379 SEDYQYSWSWYIMC-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB Cc1nc2ccc(C(=O)NC[C@H]3CCCN3c3nc4ccccc4o3)cc2s1 206773629 QILWLEVFEUNMJS-OAHLLOKOSA-N 392.484 4.145 0 40 GIAB O=C(NCCOc1ccc(F)cc1)c1csc(-c2cc3ccccc3[nH]2)n1 38670972 ZHEBJACSJDONLV-UHFFFAOYSA-N 381.432 4.239 0 40 GIAB CCOC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O 4194679 YJTWDOOIFOBAGB-UHFFFAOYSA-N 393.420 4.437 0 40 GIAB COc1ccc(CCCN(C)C(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)cc1OC 40009837 BJTPFIBMGUFKBT-HOTGVXAUSA-N 383.488 4.293 0 40 GIAB C[C@@H]1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)[C@@H]2CCCC[C@H]12 40090681 ZKRPTQAGRXGJBT-CKEIUWERSA-N 392.425 4.327 0 40 GIAB O=C(Nc1ccnn1C1CCCCC1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 40069342 XQBPHOLEDRPGKG-AWEZNQCLSA-N 386.883 4.033 0 40 GIAB Cc1cnc2c(S(=O)(=O)N[C@@H]3CCSc4ccc(F)cc43)cccc2c1 29350835 BBQCXKNOCLHVBK-MRXNPFEDSA-N 388.489 4.198 0 40 GIAB Cn1ccnc1[C@H](NC(=O)NCCCCc1ccccc1)c1ccc(Cl)cc1 29334194 GUSJOMPQOWELKU-HXUWFJFHSA-N 396.922 4.485 0 40 GIAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3 3419886 JFYXYIUPXSXJBE-UHFFFAOYSA-N 389.238 4.007 0 40 GIAB CCOc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1Br 6595870 PFNGKIJNPIRJEU-UHFFFAOYSA-N 378.310 4.402 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12 6642585 ACCSLORFXPODND-UHFFFAOYSA-N 386.831 4.494 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2cccc(F)c2)cc1 6679283 ZVFKMGMRZHQTPN-DJJJIMSYSA-N 397.475 4.492 0 40 GIAB CCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)S/C1=N/c1ccc(OC)cc1 6954386 OJLAPQMIUCJKBC-ZUBIIHIGSA-N 396.468 4.356 0 40 GIAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1 10337952 WXWIDNPILNLNBX-UHFFFAOYSA-N 394.924 4.042 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 8132820 DLFZAZBSLNYQNG-SFHVURJKSA-N 381.435 4.380 0 40 GIAB Cc1ccccc1OCCCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 32906417 OYDSKCVANCYQCA-LJQANCHMSA-N 380.488 4.031 0 40 GIAB O=C(Nc1ccc(Br)cc1)C1CCN(Cc2ccc(F)cc2)CC1 9063563 DJJWYAHKSMRMNF-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc(C)cc(N)n2)cs1 22090340 YPTJLYNKKLBHEP-UHFFFAOYSA-N 399.545 4.417 0 40 GIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2cccs2)CC1 9741989 OWAHPTGOUXUFSV-SFHVURJKSA-N 383.517 4.356 0 40 GIAB Cc1cccc2sc(NS(=O)(=O)c3ccc(Br)cc3)nc12 682296 BPIHAKDUJXWNFE-UHFFFAOYSA-N 383.292 4.168 0 40 GIAB O=C(CN1CCN(Cc2cccs2)CC1)Nc1ccccc1-c1ccccc1 22784196 SYWHTNOUBGVBOI-UHFFFAOYSA-N 391.540 4.171 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2cccc(C)c2C)sc2c1CCCC2 998694 JCMJKKFGSLRYHU-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB C[C@@H](Cc1ccccc1)[n+]1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)on1 33856893 PGKQTFPLIZHIIO-ZDUSSCGKSA-O 391.373 4.429 0 40 GIAB COc1ccc(F)cc1CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 24385792 IAGOGBCGTGEWKI-UHFFFAOYSA-N 397.277 4.099 0 40 GIAB O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 102168982 UWLGWJGVHCNACG-BZUAXINKSA-N 385.460 4.036 0 40 GIAB COc1ccc(-c2nc(C)n3ccc4cc(OC)c(OC)cc4c23)cc1OC 1428864 LKIAEJFETPMMFP-UHFFFAOYSA-N 378.428 4.497 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccccc1F 3245829 HKPKRYBBSNTWTK-UHFFFAOYSA-N 390.370 4.429 0 40 GIAB COc1ccc([C@@H](Nc2nc3cc(C)nn3c3ccccc23)c2nccn2C)cc1 26698091 PKGYEHLGTDTIPU-OAQYLSRUSA-N 398.470 4.135 0 40 GIAB CCOc1ccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)cc1OC 101014757 UEHFLXUDGZNVFP-HNNXBMFYSA-N 390.277 4.159 0 40 GIAB CCOC(=O)c1ccc2c(c1)nc(SCc1cn3c(C)cccc3n1)n2CC 12620491 PWBPIUPVAXZIOI-UHFFFAOYSA-N 394.500 4.481 0 40 GIAB O=c1oc(-c2ccc(F)cc2)nn1CN1CCC[C@@H]1c1nc2ccccc2s1 27498688 JHVHXJCUEKOBPV-MRXNPFEDSA-N 396.447 4.047 0 40 GIAB CC(C)C[C@@H](NC(=O)Nc1nc(-c2cccnc2)cs1)C(=O)OC(C)(C)C 89856484 CKIGAJTZBZHVIT-CQSZACIVSA-N 390.509 4.083 0 40 GIAB COCCn1cnnc1S[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 58104304 RVKJHQASDDRROG-OAHLLOKOSA-N 382.489 4.030 0 40 GIAB O=C(O[C@H](Cc1ccccc1)c1ccccc1)[C@@H]1CCCN(c2ncccn2)C1 58174698 OJAKEAFWSKBWOR-FGZHOGPDSA-N 387.483 4.220 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCC2=CCCCC2)cc1 21898329 DRPHAUZTUKPEHY-UHFFFAOYSA-N 398.528 4.132 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 10225060 DCGOQSCTKQPKMO-MRXNPFEDSA-N 377.488 4.383 0 40 GIAB O=C(NC1CCCCCCC1)c1cnc2scc(-c3ccccc3)n2c1=O 20767868 VUONWNSWQOIVSG-UHFFFAOYSA-N 381.501 4.266 0 40 GIAB Cc1nc(COc2ccc(C(=O)NCCSC(F)(F)F)cc2)cs1 36395850 YMCABIHCZIVOBA-UHFFFAOYSA-N 376.425 4.013 0 40 GIAB COc1cc2c(cc1NC(=O)Cn1c(=O)oc3ccccc31)oc1ccccc12 3533016 PHEPZNKMOQRYNS-UHFFFAOYSA-N 388.379 4.141 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1ccc(Cl)cc1 12952976 VQPIAIWRBSGLBT-HIFRSBDPSA-N 376.909 4.131 0 40 GIAB C[C@H](NC(=O)CSc1nnc2n1CCCCC2)c1cccc2ccccc12 13126578 SXOLRZYKKJLWST-HNNXBMFYSA-N 380.517 4.127 0 40 GIAB Cn1ccc(C(=O)Nc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1=O 49301397 LLZQRLWFYOGCIZ-UHFFFAOYSA-N 390.226 4.132 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13680023 UQVNCBLOYAKBQM-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)N(C)C1=S 4363974 SEIDRMXYOZEXHS-PDGQHHTCSA-N 396.512 4.002 0 40 GIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1 6282524 JNZUFYUAVSWSJA-UHFFFAOYSA-N 375.837 4.033 0 40 GIAB Cc1c(C(=O)OCc2ccc(C(C)C)cc2)sc2nc3n(c(=O)c12)CCC3 5247042 IPVSTEMRESIYLW-UHFFFAOYSA-N 382.485 4.193 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)COc3ccc(F)cc3)n2)cc1 14255077 ZJEXEFYVNQSBLW-UHFFFAOYSA-N 386.448 4.156 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)o2)cc1 5472305 KWLACQGQIQGNOG-SFHVURJKSA-N 395.484 4.201 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCc1nnc(-c2ccco2)o1 6579863 DRCJYHRDVULEST-UHFFFAOYSA-N 381.461 4.214 0 40 GIAB O=C1C[C@H](c2cccc(F)c2)c2c(c(C(=O)O)cn2-c2cccc(Cl)c2)N1 66087471 JBBZAAQAPQFFAK-OAHLLOKOSA-N 384.794 4.442 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc32)cc1 4829705 PAMKXYSMORIJFG-UHFFFAOYSA-N 377.469 4.335 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(F)c1)NC(c1ccccc1)c1ccccc1 6932492 DCBASUOMARNPRM-CCEZHUSRSA-N 389.426 4.288 0 40 GIAB Cc1cc(C(=O)CN2C(=O)CC3(CCCCC3)C2=O)c(C)n1Cc1ccccc1 7046938 MYEBHVHPBYCDSJ-UHFFFAOYSA-N 392.499 4.045 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccnc3SC)n2)c1 7238858 DHLIJAHXVKEKMF-UHFFFAOYSA-N 387.486 4.197 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)N(CC)CC)c2)cc1 15619178 FZCDUVDNBXFZPW-UHFFFAOYSA-N 396.487 4.169 0 40 GIAB CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(C)nc1-c1ccccc1 19943815 AJLICLIZUOYZMY-UHFFFAOYSA-N 390.892 4.456 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccs2)cc1 7688985 SYMGBKABDFFJAZ-UHFFFAOYSA-N 391.539 4.403 0 40 GIAB CC(C)Cc1ccc([C@H](N[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1 7875339 HYEJCFTXTZWQEJ-HTAPYJJXSA-N 395.547 4.298 0 40 GIAB Cc1cc(C2=[N+]([O-])C(C)(C)C(c3ccc(F)c(C)c3)=[N+]([O-])C2(C)C)ccc1F 7813378 ALVIBWDAGMKSDK-UHFFFAOYSA-N 386.442 4.451 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 7982014 LRBWESAXIIOVNQ-JOCHJYFZSA-N 386.495 4.347 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cc(Br)cs2)N1C[C@@H]1CCCO1 8161201 NLGVKENMYSQKPJ-BLLLJJGKSA-N 393.306 4.256 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16741855 NOOPSSXSXNSZOI-LAUBAEHRSA-N 389.451 4.134 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cccc2cccnc12 8230249 GZJRAKCYHHRVEA-UHFFFAOYSA-N 380.404 4.155 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CSc1ccc2c(c1)CCC2 8349860 NKXPMFAKDNTVFN-MRXNPFEDSA-N 392.528 4.068 0 40 GIAB O=C(CSCC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1C(F)(F)F 97010983 PAGJQVQFCXONDR-ZIAGYGMSSA-N 393.858 4.493 0 40 GIAB CC(C)Oc1ccc(-c2nc(C(=O)N[C@@H]3CCO[C@H](C4CC4)C3)cs2)cc1 97142659 WQEILGQDNORANM-APWZRJJASA-N 386.517 4.285 0 40 GIAB C[C@H](NC(=O)c1cn[nH]c1-c1cccc(Br)c1)c1ccc(F)cc1 72329072 XOCBYOYYYVBRCB-NSHDSACASA-N 388.240 4.469 0 40 GIAB O=C(COC(=O)c1cc(F)ccc1Cl)Nc1ccc(Br)cc1 72330126 GESZKXQMMIAMSS-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB O=C(NC1CCCCCCC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 23177601 QYEJXJNQETYCNB-HXUWFJFHSA-N 380.488 4.076 0 40 GIAB O=C(O)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 72401822 WALMYVNKLPPLNL-UHFFFAOYSA-N 394.858 4.492 0 40 GIAB CO[C@@H](C)c1noc(CCC(=O)Nc2ccccc2SCC(F)(F)F)n1 79015633 JGLBGQUYJYDIGK-JTQLQIEISA-N 389.399 4.003 0 40 GIAB COc1ccc(C(=O)N[C@]2(CO)C[C@H](C)CC(C)(C)C2)cc1-c1ccccn1 95940631 KMMLWRPMIRIXNV-WAIKUNEKSA-N 382.504 4.064 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1C 89643222 RIQNAGSCZLIOKM-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOc1ccc(N2C[C@](O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)cc1 22408690 GCWMUIQATJSMAJ-QFIPXVFZSA-N 385.915 4.389 0 40 GIAB CCOc1c(Br)cc(/C=C/C(=O)Nc2ccc(O)cc2)cc1OC 62714739 HPPCOYKGEXOICC-RUDMXATFSA-N 392.249 4.214 0 40 GIAB c1ccc(CNc2ccc3nc([C@H]4CCCN(Cc5ccncc5)C4)nn3c2)cc1 306124132 BHAAEKGEOTTWKA-NRFANRHFSA-N 398.514 4.116 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc3ccccc3c2)CC1=O 408671208 TUILHBKERXZUPU-GOSISDBHSA-N 375.424 4.197 0 40 GIAB CCc1ccc([C@@H]2CCCN(C(=O)[C@@]3(C)Cc4ccc(C)cc4C(=O)O3)C2)cc1 1525459610 FFGWMTWTDHPTJF-PXDATVDWSA-N 391.511 4.435 0 40 GIAB CCC(CC)C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1 72340903 CKLWALAAZAVPGS-CQSZACIVSA-N 382.430 4.199 0 40 GIAB O=C(CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841722 VHJRIUZUBOUWSO-HXUWFJFHSA-N 391.467 4.076 0 40 GIAB O=C1[C@H](C2CCN(c3cccnc3)CC2)CC=CCN1Cc1ccc(F)cc1 72380030 KXXIWPJTMKIDGQ-QFIPXVFZSA-N 379.479 4.042 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1C 225299415 RPDRZBIYPKMXGD-GOSISDBHSA-N 377.488 4.054 0 40 GIAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1cnc(OCCOC)c(C)c1 225896123 SXKVYUCEHHLMHG-UHFFFAOYSA-N 380.529 4.221 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccco2)c1 223209918 HCNMFEAMRNRLJF-HKWRFOASSA-N 394.496 4.169 0 40 GIAB Cc1cc(C)cc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 224082231 FDTRLBTULAURNW-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(COc2cccc3ccccc23)c1 224308217 VCTRNERHJRBMDM-INIZCTEOSA-N 379.456 4.192 0 40 GIAB Cc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C 225225056 HQXBWYRPOCASMJ-UHFFFAOYSA-N 387.483 4.200 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223269736 DFIKIBIYCHXSLZ-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)ccc1Cl 225111456 GZLOPUGZGGTRPT-ZDUSSCGKSA-N 387.863 4.411 0 40 GIAB CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 225113494 MKGORMCJBQWXSC-UHFFFAOYSA-N 377.359 4.068 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCCN(CC)CC)cc2)CCCC1 225654998 ONYCGBGGMTZGRA-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225134490 IKLPMUIBZVQVGP-DLBZAZTESA-N 386.923 4.215 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)nc1 222591723 FYBOVJHZYROGGX-CWFSZBLJSA-N 375.501 4.165 0 40 GIAB CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)N[C@@H]1CCC[C@H]2CN(C(C)=O)C[C@H]21 582085863 YVHNCMJJNUFWPC-MTTOXZSOSA-N 388.596 4.382 0 40 GIAB CC[C@@H](C(=O)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccccc1 98212596 DZVOIKMGGDNNGX-OAQYLSRUSA-N 388.515 4.356 0 40 GIAB CC(C)n1cc(CCCC(=O)Nc2nc([C@@H]3CCCO3)n[nH]2)c2ccccc21 95476968 YBARZWNKMOTJJG-SFHVURJKSA-N 381.480 4.153 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 245285693 YLZJGRAEIOZXIE-DVOMOZLQSA-N 392.956 4.169 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 242898089 GPWNEQCRRNPCHM-CQSZACIVSA-N 376.378 4.314 0 40 GIAB CC(C)(C)CC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(N)=O)CC1 257324646 WPPBGBLUCCHCPP-UHFFFAOYSA-N 398.572 4.488 0 40 GIAB CCc1nnc(Nc2cccc([C@H]3CCCN(C(=O)c4ccccc4)C3)n2)s1 257260026 LBAZFJUWFPWMLQ-INIZCTEOSA-N 393.516 4.259 0 40 GIAB CC(C)(C)OC(=O)N[C@@H]1CCN([C@H](CN)c2cccc(Oc3ccccc3)c2)C1 255990714 NSQRQRJDMLTDCH-WIYYLYMNSA-N 397.519 4.078 0 40 GIAB Cn1cc(CN2CCC(c3cccc(Nc4cnccn4)n3)CC2)c2ccccc21 257265139 LXLRPAFVJCDMAX-UHFFFAOYSA-N 398.514 4.487 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](C)CCN1C(=O)NCCc1cn2ccccc2n1 585082963 QGCXOXIHYJABIH-FXAWDEMLSA-N 392.503 4.068 0 40 GIAB O=C(N1CCC(Nc2cccnn2)CC1)C1(Cc2cccc(F)c2)CCCCC1 672866935 QRVFNXJTSYQEDD-UHFFFAOYSA-N 396.510 4.212 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)Cc2cccc3ccccc23)cc1C 58005250 MWFMOCGHHWHTCP-UHFFFAOYSA-N 382.485 4.091 0 40 GIAB CC(C)[C@H](CCN(C)C(=O)c1ncsc1C1CC1)NC(=O)OC(C)(C)C 1615610976 SBABAXUSICIRBL-AWEZNQCLSA-N 381.542 4.032 0 40 GIAB COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1 809550 GZZGHLIGTODRRW-UHFFFAOYSA-N 388.379 4.484 0 40 GIAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCCC(=O)O 5953078 WVHWOYWGQOTWGZ-UHFFFAOYSA-N 395.864 4.439 0 40 GIAB O=C(Nc1ccc(I)cc1)c1cc(-c2ccccc2)on1 16705685 MHYZWZOGEZAMCU-UHFFFAOYSA-N 390.180 4.199 0 40 GIAB COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)Nc2nc3ccccc3n21 17077196 HSBDAMGDPVMWKD-HXUWFJFHSA-N 377.444 4.285 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)[C@@H]1CC=CCC1 19017458 DNHAQGWCZMXWLS-ACESQOTJSA-N 380.532 4.128 0 40 GIAB CC(C)C(=O)N1CCC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19085409 MJSKZSXWZAJRGD-QHCPKHFHSA-N 398.572 4.311 0 40 GIAB COc1ccc2c(c1)C[C@@H](c1cccnc1OC)N[C@H]2c1cc(C)c(O)c(C)c1 19570057 XXCMTMZVXWSDQE-VXKWHMMOSA-N 390.483 4.398 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)Nc1c(Cl)cccc1C(F)(F)F 24750463 NYQHXGWSYGMOEC-UHFFFAOYSA-N 397.740 4.426 0 40 GIAB O=C(c1ccc(I)cc1)N1CCC[C@H]1c1ccccc1 9894920 OREKBMBZHPXIGM-INIZCTEOSA-N 377.225 4.269 0 40 GIAB O=C(CCC1CCCC1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1776008669 LRJONNNJRVFOSP-HOTGVXAUSA-N 380.330 4.311 0 40 GIAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1 4359758 QDWAVFXQOWAWAE-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB COc1ccccc1Cn1ccnc1SCC(=O)Nc1cc(C)cc(C)c1 15825591 PEXDHNPHKLGYOI-UHFFFAOYSA-N 381.501 4.288 0 40 GIAB CCOc1ccc(-n2nnc(-c3nc(-c4ccccc4OC)cs3)c2N)cc1 33265155 FBWZYIYNNJQFOJ-UHFFFAOYSA-N 393.472 4.047 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1cccc(CN2CCCC2=O)c1 40056855 OWYWPAFCYUCSFW-INIZCTEOSA-N 376.456 4.388 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)C(=O)c3ccco3)n2)c(C)c1 40043004 WVJKFIVWDASNRY-UHFFFAOYSA-N 383.473 4.039 0 40 GIAB Cc1ccc(CSc2nnc(NC(=O)c3cn4ccc(C)cc4n3)s2)cc1 20005479 CZXYGOFMYXSGOI-UHFFFAOYSA-N 395.513 4.347 0 40 GIAB CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)coc2cc1OC(C)=O 630499 MMHBEZJFCXQZKS-UHFFFAOYSA-N 384.384 4.108 0 40 GIAB biogenic CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 822365 SWYURFNMJQNPLE-MXXWWZHRSA-N 395.458 4.482 0 40 GIAB biogenic O=C(CSc1nnc(-c2cc3ccccc3cc2O)o1)NCc1ccccc1 867619 JSRQXAULTQHRSQ-UHFFFAOYSA-N 391.452 4.004 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1 1040796 HUGLAWWZHQYLSC-UHFFFAOYSA-N 378.816 4.424 0 40 GIAB CCOc1ccc([C@@H]2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1 1411898 YQINECUFFGKYPK-OAQYLSRUSA-N 376.481 4.429 0 40 GIAB Clc1ccc2oc(-c3ccccc3)cc(=NCCCN3CCOCC3)c2c1 1916719 ZLEGKVYSTRWXKB-UHFFFAOYSA-N 382.891 4.376 0 40 GIAB CCC[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1 2209578 YEIFZTBIZIPGSF-CYBMUJFWSA-N 399.541 4.490 0 40 GIAB O=C(c1cccc(Br)c1)c1cccc(CN2CCSCC2)c1 2515282 CIAJYKYXDFNWBT-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB CSc1nnc(CSc2ncccn2)n1-c1cccc(C(F)(F)F)c1 2706216 VFLOPRZJAVBVCD-UHFFFAOYSA-N 383.424 4.090 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCCCC1 3465283 FKCBPHGQYFWQTN-UHFFFAOYSA-N 398.557 4.491 0 40 GIAB CC(C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccccc1 3520164 OGLBMUAMOINSAC-UHFFFAOYSA-N 384.480 4.155 0 40 GIAB CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC 4087516 AAGYVZYTYXCWLJ-UHFFFAOYSA-N 376.570 4.023 0 40 GIAB Cc1cccc(NC(=O)NCCNc2nc(C)nc3sc4c(c23)CCCC4)c1 4848582 CEVTWPANMSDGFA-UHFFFAOYSA-N 395.532 4.421 0 40 GIAB CCOc1ccc(-n2c(N)c(C(=O)OC(C)C)c3nc4ccccc4nc32)cc1 4955035 XTNZOOHKKFVYDJ-UHFFFAOYSA-N 390.443 4.120 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc[nH]1 6029730 JZIJSVMZOPEEEX-UHFFFAOYSA-N 395.875 4.286 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)c1nn(-c2ccccc2)c(=O)c2ccccc12 6387952 SWVSCIYPWUAIKI-UHFFFAOYSA-N 393.805 4.431 0 40 GIAB COc1cc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1 6602957 QWNDALLDTOIHDT-UHFFFAOYSA-N 389.814 4.243 0 40 GIAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OC)c1 6752986 NETWYDNNCNCETK-NRFANRHFSA-N 377.444 4.136 0 40 GIAB Fc1ccccc1-n1cnnc1SCc1nc(-c2ccccc2Cl)no1 6981105 QITMTANXZJTPLR-UHFFFAOYSA-N 387.827 4.402 0 40 GIAB CCN(C(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2)c1cccc2ccccc12 7664698 NZECDYNDJJSWHE-KRWDZBQOSA-N 390.483 4.442 0 40 GIAB C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OC)c1O 8108930 DESYKGAKBDEIDQ-RGEXLXHISA-N 395.480 4.408 0 40 GIAB COc1ccc(CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1OC 8134408 YRGZKZZPZBMOQV-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB C[C@H](NC(=O)CNc1ccccc1N1CCCC1=O)c1ccc2ccccc2c1 8164604 AIXDWLNYHUWQAO-KRWDZBQOSA-N 387.483 4.256 0 40 GIAB COCCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nc2ccccc21 8395367 SXRLDZNCQHJGGG-UHFFFAOYSA-N 383.517 4.411 0 40 GIAB O=C(COc1ccccc1F)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 8915774 BDAJWABXHLSMQC-QGZVFWFLSA-N 377.843 4.066 0 40 GIAB COc1ccccc1-c1nc2c3c(C)c(C)n(-c4cccc(C)n4)c3ncn2n1 9061254 NXMZERBICAIGGD-UHFFFAOYSA-N 384.443 4.064 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1SC[C@H]1CCCO1 9549132 JCAOMVBHGQCXHU-GOSISDBHSA-N 396.512 4.337 0 40 GIAB Cc1ccn2c(=O)c(NC(=O)C(c3ccccc3)c3ccccc3)c(C)nc2c1 9617280 WNSLFCGZXZVPOC-UHFFFAOYSA-N 383.451 4.082 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCc3sccc3C2)cc(Cl)c1OC 10922998 NRGOQVHYMNDIIO-SNAWJCMRSA-N 377.893 4.407 0 40 GIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1 11118753 OAAKQTWBRIXOKG-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB COC(=O)Cn1c(SCCOc2ccc(Cl)c(C)c2)nc2ccccc21 11667502 UAZCHOMJZGBPHI-UHFFFAOYSA-N 390.892 4.342 0 40 GIAB O=C1Cc2cc(C3=NN=C(Nc4ccc(Cl)c(Cl)c4)SC3)ccc2N1 12797705 HBRDTRSYCPVJGC-UHFFFAOYSA-N 391.283 4.407 0 40 GIAB Cc1ccc(CN(C)C(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)c(C)c1 12805610 OXOSPJNTIJGPOR-UHFFFAOYSA-N 378.520 4.102 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC(F)F)cc2)c(OC)c1 12811946 TUQORHQHMRHKSJ-QGZVFWFLSA-N 377.387 4.283 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1 12879580 QUKDECVZKKETNR-UHFFFAOYSA-N 386.423 4.404 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1 13058398 ZKFNNBYGYKJSND-RBBKRZOGSA-N 398.572 4.289 0 40 GIAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)Nc1ccc2[nH]ccc2c1 13731677 DKHYVTNULHPWBY-YLJYHZDGSA-N 377.469 4.155 0 40 GIAB CCCN1C(=O)N(C2CCCCC2)[C@H](N(O)C(=O)NC2CCCCC2)C1(C)C 13764287 UZEXAXMDLWULEO-GOSISDBHSA-N 394.560 4.305 0 40 GIAB Clc1ccc(-c2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)cc1 13998063 UJQRKFZYPGABKP-UHFFFAOYSA-N 384.936 4.300 0 40 GIAB COc1ccc(C(C)=O)cc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1 15838714 ZJDFAKALTYFGDK-UHFFFAOYSA-N 399.830 4.488 0 40 GIAB COP(=O)(OC)c1nc(Cc2ccccc2)oc1NCc1ccc(F)cc1 16751760 MWCSHPCQBIGNLF-UHFFFAOYSA-N 390.351 4.128 0 40 GIAB Cc1oc(-c2ccccc2)nc1CSc1nc(O)cc(-c2ccncc2)n1 16840766 IVZQXPZRDVKXFK-UHFFFAOYSA-N 376.441 4.500 0 40 GIAB Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1F 17951692 ZVPJCYOVCXTWCT-UHFFFAOYSA-N 388.489 4.286 0 40 GIAB Cc1cc2nc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc(N)n2n1 19129420 DOBTXYVQVNWGDR-UHFFFAOYSA-N 389.425 4.018 0 40 GIAB O=C(NCCc1ccc(Cl)cc1)c1cc(C2CCOCC2)c2cnccc2n1 19333661 OWCRUVFXYJCPAW-UHFFFAOYSA-N 395.890 4.150 0 40 GIAB O=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1ccc(Cn2ccnc2)o1 19338198 FNJHWJIQQWJRMX-FQEVSTJZSA-N 392.846 4.092 0 40 GIAB CC(C)c1nc2ccc(NC(=O)CCc3nc(-c4ccccn4)no3)cc2s1 19453841 CMFRGNJSOMBPEM-UHFFFAOYSA-N 393.472 4.436 0 40 GIAB COc1ccc(CN(Cc2ccccn2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 19554771 UWARPRUPUNQBRD-BJKOFHAPSA-N 392.474 4.414 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCO2 19561030 IOVWSQHEVPBTHQ-ZDUSSCGKSA-N 379.485 4.330 0 40 GIAB O=C(NC1=N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)c1ccc(Cl)cc1 19859327 GWYKAQDZQDOMKR-QZTJIDSGSA-N 396.878 4.285 0 40 GIAB CCN(CC)c1c(S(=O)(=O)c2ccc(C)cc2)cnc2ccc(OC)cc12 20381201 AZJQFOBIKVWEDJ-UHFFFAOYSA-N 384.501 4.231 0 40 GIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)c1 20460661 XSHHRLKYMWHFSP-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 20722651 AOUBSFGZKLALMD-CQSZACIVSA-N 395.484 4.494 0 40 GIAB O[C@H](CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 22877400 YEGFQLOUOVDCEQ-HSZRJFAPSA-N 384.951 4.070 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(Cc2ccsc2)CC1 22914266 DCEYLBVPRFMZNN-ZDUSSCGKSA-N 398.359 4.200 0 40 GIAB COc1cc(C(=O)NC[C@H](c2cccs2)N(C)C)cc(Cl)c1OC(C)C 25784295 PMYJRLDFFZDOBQ-OAHLLOKOSA-N 396.940 4.230 0 40 GIAB Cc1cc(C)n(-c2ccc(CN(C)[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)n1 25947483 IBXFQEIPSMAIPR-GOSISDBHSA-N 397.544 4.086 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)C1CCN(C(=O)c2cccnc2)CC1 32397967 OJGMNEURKMWFOP-FQEVSTJZSA-N 397.544 4.043 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccc(C)s2)cc1OC 32895178 GSUYWUDPZYXKLD-INIZCTEOSA-N 387.501 4.400 0 40 GIAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3ccccc3C(=O)N(C)C)c(C)c12 33110243 SATBVVCXSUMARS-UHFFFAOYSA-N 394.500 4.140 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35271116 RLTSELQLVOGZBG-IRXDYDNUSA-N 399.922 4.326 0 40 GIAB COc1ccc(-c2cc3nc(C)cc(NCc4ccc5c(c4)OCO5)n3n2)cc1 35315215 VPMSGOGJTMWEDM-UHFFFAOYSA-N 388.427 4.054 0 40 GIAB COc1cc(NC(=O)c2csc(Nc3ccccc3)n2)cc(OC)c1OC 35596731 CLKDEFDKYUPHHZ-UHFFFAOYSA-N 385.445 4.165 0 40 GIAB O=C(O)c1cc(N2C(=O)/C(=C\c3ccccc3Cl)SC2=S)ccc1O 35648731 IJLPEHLULZTIAV-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2)c2cccc(OC)c2)cc1 36247971 RLZFSJMIHMALCH-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB O=C(NCCSCc1ccccc1)C1CCN(Cc2ccccc2F)CC1 39773203 QIBFVNFXZLSHNF-UHFFFAOYSA-N 386.536 4.087 0 40 GIAB O=C(NCc1ccccc1F)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073584 LFXAVEHABJWATR-KRWDZBQOSA-N 395.261 4.054 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(Cc2cccnc2)CC1 40103327 BDWYLQRYKQPWFB-UHFFFAOYSA-N 386.927 4.210 0 40 GIAB Cc1ccc(CNC(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)s1 40122214 VFQZPWPHTHEAOY-ZDUSSCGKSA-N 383.439 4.003 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1SCC(=O)N1CCCC1 40160456 BKOQSPBYWOGFTH-SFHVURJKSA-N 396.556 4.152 0 40 GIAB O=C(NCCCc1ccccc1Cl)[C@H]1CCCN(Cc2ccc(F)cc2)C1 44906247 UNSIRBFAJMSMCW-IBGZPJMESA-N 388.914 4.440 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2ccccc12 48260281 RLRAYQDXHUOFML-UHFFFAOYSA-N 394.784 4.377 0 40 GIAB Cc1cccc(N2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1C 54225181 WZXFDFAGBNFFGI-UHFFFAOYSA-N 392.330 4.371 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(-c2ccc(F)cc2)n1 57508812 QWVDVEURGROTRU-UHFFFAOYSA-N 393.462 4.374 0 40 GIAB c1ccc(-n2nnnc2N2C[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2)cc1 57731673 DWVXKDFGGKSSAK-SSPWFOHLSA-N 391.478 4.006 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 72062336 NPUWYHWMJDESJH-CYBMUJFWSA-N 389.381 4.477 0 40 GIAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2nncs2)[C@@H]1C 72272317 UMUQLCFNCBCGFD-NFAWXSAZSA-N 388.493 4.126 0 40 GIAB O=C(c1cnccn1)N1CCC[C@H]1c1cccc(Cc2ccccc2Cl)n1 72357842 RUIQHBYKANQCGP-FQEVSTJZSA-N 378.863 4.093 0 40 GIAB Cc1cc(N(C)C)cc(C2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)n1 72391705 FRJCGKYXEXGCEU-UHFFFAOYSA-N 383.561 4.416 0 40 GIAB COc1ccc(/C(Cl)=C(\CN(C)C)c2ccc(OC)c(OC)c2)cc1OC 73312702 PACQILDXNKWFSS-PGMHBOJBSA-N 391.895 4.390 0 40 GIAB CN1CCC[C@H](COC(=O)C2=COCCC2)[C@@H]1c1ccc(C(F)(F)F)cc1 78989027 PHDMIIJYZMKZBC-QAPCUYQASA-N 383.410 4.326 0 40 GIAB C[C@H](Nc1ncc(C(=O)N2CCCCC2)cc1Cl)c1ccc2c(c1)OCO2 84651799 YQWOUPJUSDWILG-ZDUSSCGKSA-N 387.867 4.263 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](N)c1cccc(Br)c12 91302708 NIBUWELKNQAJIR-AWEZNQCLSA-N 381.314 4.121 0 40 GIAB C[C@H](Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1nnc2n1CCC2 95465984 PRNCMOUHZNZJAZ-NSHDSACASA-N 380.452 4.208 0 40 GIAB C[C@@H](C(=O)Nc1ccc2c(c1)ncn2C)c1ccc(C[C@H]2CCCC2=O)cc1 95478174 FDIRUUNEIZHDEJ-CRAIPNDOSA-N 375.472 4.227 0 40 GIAB CCCSc1nnc2[nH]c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 101157594 IBCDKXWQXSLSDK-UHFFFAOYSA-N 380.517 4.345 0 40 GIAB COc1ccc2[nH]c(=O)c(/C=C3/SC(=O)N=C3Nc3ccc(F)cc3)cc2c1 103500215 UVZURWMQQNJLLW-LICLKQGHSA-N 395.415 4.394 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(C)C 223005522 KYFIZFAZSPIAEI-UHFFFAOYSA-N 387.423 4.316 0 40 GIAB COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c(OC)c1OC 223157561 PNEKPXUIDDJDIY-FQNOHDAGSA-N 381.472 4.092 0 40 GIAB Cc1ccccc1OCCNC(=O)CSCc1ccc(Br)cc1 223453814 DUFARVHOJWSAKE-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3cc(C)cc(C)c3)CC2)c1 224094455 YHKBFQLYEMXICJ-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@@H](C)COc1ccc(OC)cc1 225030397 UJBOQQVWONFVME-GAJHUEQPSA-N 397.515 4.315 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225094434 UOAWSMUEMVBEPS-OALUTQOASA-N 398.572 4.419 0 40 GIAB CS(=O)(=O)Nc1cc(C(=O)Nc2cccc(Cl)c2Cl)ccc1Cl 225970930 ODQCBLPTPZFAII-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NC2CCCCCC2)n1 226009694 QPOHUAPTUDBPBF-UHFFFAOYSA-N 397.548 4.015 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3CCCC[C@H]3C)c(C)cc2N)cc1OC 226331415 XKBCBFYRIKXVSY-OAHLLOKOSA-N 383.492 4.226 0 40 GIAB COc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1cccc(Br)c1 226336925 DNKQUCCIVSTYEO-AATRIKPKSA-N 396.668 4.189 0 40 GIAB CCOC(=O)c1ccc(Oc2ccc(NC(=O)c3cc(N)cc(N)c3)cc2)cc1 255189064 NLMYMBKDEBMGLW-UHFFFAOYSA-N 391.427 4.072 0 40 GIAB CCc1nccn1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257201503 AHXQWXKJWURHLQ-SFHVURJKSA-N 398.894 4.041 0 40 GIAB CNc1cncc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257245560 IQCGBWSJXUNHAL-NRFANRHFSA-N 388.471 4.221 0 40 GIAB O=C(Nc1ccccc1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390827388 XJDOUGOXTHXHAK-UHFFFAOYSA-N 375.476 4.422 0 40 GIAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408736312 ALBXLQZNFYDLTA-HXUWFJFHSA-N 390.439 4.034 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3cccnc3Oc3cccc(C)c3C)C2)n1 560346144 YGCZEVTTZXGYJV-INIZCTEOSA-N 393.447 4.204 0 40 GIAB O=C(Nc1csc(-c2ccccn2)n1)N1CC2(CCC2)[C@H]1C1CCOCC1 570627518 CDMKLQCKPPDQOP-QGZVFWFLSA-N 384.505 4.018 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C(C)C 571707423 XBBPYIAVYKVLKX-RTWAWAEBSA-N 392.503 4.070 0 40 GIAB C[C@H](NC(=O)c1ccoc1)c1nc(C2(c3ccc(F)cc3F)CCCC2)no1 584139316 FJPPXEIAZRNZGZ-LBPRGKRZSA-N 387.386 4.292 0 40 GIAB CC(C)(C)n1cc(CS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cn1 656554087 CYAGCIOPCHIGJH-UHFFFAOYSA-N 380.819 4.284 0 40 GIAB COCC1(C2CCC2)CN(C(=O)N[C@@H]2CCc3c2ccc(Cl)c3Cl)C1 664111687 VSSFLZQAPVRNCK-MRXNPFEDSA-N 383.319 4.439 0 40 GIAB O=C(NCCc1ccc(Oc2ccc(F)cc2)cc1)N1CCC(O)(C2CC2)CC1 1548449238 KJWNGFFWBODYHA-UHFFFAOYSA-N 398.478 4.107 0 40 GIAB CCn1nc(C)c(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 1615121924 PEYLSTHOCBUSCW-QHCPKHFHSA-N 398.526 4.323 0 40 GIAB Cn1nc(-c2cccs2)cc1CNC(=O)COc1ccc(Cl)cc1Cl 1775966563 LKEYCOIFVVWHPY-UHFFFAOYSA-N 396.299 4.151 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1 1775966938 UDCHLICFJZHHMZ-ZDUSSCGKSA-N 397.374 4.370 0 40 GIAB C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)NCCC3(O)CCCC3)ccc2O1 2037874997 HJPGHLOANMUKEI-HSZRJFAPSA-N 397.490 4.187 0 40 GIAB Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1-c1ccc(Cl)cc1 51317479 WNGYQGLEWCWZQT-UHFFFAOYSA-N 378.863 4.159 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccccc2Cl)CC(O)=N3)cc1 20730442 IJRHRXCAYOIPQS-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 20729011 GACUVMZLEDSSHX-JOCHJYFZSA-N 378.472 4.257 0 40 GIAB O=c1nc2n(nc1-c1cccs1)[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1-2 101892662 FENUXMAIQNCPFN-AWEZNQCLSA-N 399.690 4.328 0 40 GIAB CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3ccccc3N3CCCCC3)ccc21 4932690 RTOKPKCKHPXLJP-UHFFFAOYSA-N 378.476 4.153 0 40 GIAB Cc1cc2c(cc(C(=O)O[C@H](C(=O)NC3CCCC3)c3ccccc3F)n2C)o1 4967234 HALCCFKKPVJCLR-FQEVSTJZSA-N 398.434 4.176 0 40 GIAB Cc1nnc2c(NCc3ccco3)nc3ccc(C(=O)c4ccccc4)cc3n12 6901734 LKSKBKHQNFCJFL-UHFFFAOYSA-N 383.411 4.022 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1 7780997 XQQBBPXEMRAMQX-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 102384603 QIJFIVQHHPHTNA-HRCADAONSA-N 392.455 4.432 0 40 GIAB Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C 8207424 XTMQNFBRZZPMGW-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1scnc1C)CC2 46761088 ODRDESXQOYEQES-FQEVSTJZSA-N 394.496 4.257 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 608243 RUDATBOHQWOJDD-SMFIGKJTSA-N 392.580 4.478 0 40 GIAB C[C@@H](NC(=O)CSC1=Nc2ccccc2CS1)c1ccc2c(c1)CC(=O)N2 53615763 LVNXFRURAURVQC-GFCCVEGCSA-N 397.525 4.026 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1 23126350 JSCSEQOVOBJZRP-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB CCn1nc(C)c2c(C(=O)N[C@H](C)c3ccc(-n4cccc4)cc3)cc(C)nc21 28240652 TYEFAFHECNVILG-MRXNPFEDSA-N 387.487 4.350 0 40 GIAB O[C@@H](COc1ccc(Cl)cc1)Cn1c(-c2cscn2)nc2ccccc21 12541106 MEBRBLMTFGDIBE-CQSZACIVSA-N 385.876 4.253 0 40 GIAB C[C@@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 23883540 HYZGXHHGMWODEO-LLVKDONJSA-N 383.498 4.425 0 40 GIAB COc1ccc(-c2noc(COC(=O)c3cccc4ccccc34)n2)cc1OC 8517417 VUZPQPIDNBCTRV-UHFFFAOYSA-N 390.395 4.264 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)Nc1cc2c(cc1Cl)OCCCO2 24831325 KDAGHADEXROZGJ-UHFFFAOYSA-N 386.206 4.311 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)s2)cc1 7989100 PEGLYWBYMWYBCL-KRWDZBQOSA-N 393.468 4.049 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1nc2c(s1)CCC2 25769293 YUIGNPZYCNRPNL-UHFFFAOYSA-N 375.400 4.136 0 40 GIAB O=C(NC1CCN(CCOc2c(Cl)cccc2Cl)CC1)c1ccccc1 25827180 RPYBDBLXKLHJDQ-UHFFFAOYSA-N 393.314 4.267 0 40 GIAB O[C@@H](CNC(=S)Nc1ccccc1)CN(c1ccccc1)c1ccccc1 3212018 JHCDFBNVJGIWCB-NRFANRHFSA-N 377.513 4.172 0 40 GIAB COc1ccc(CNC(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)cn1 44775452 GDQPWOOQJWVTGT-JKSUJKDBSA-N 379.485 4.066 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccn(Cc2cccnc2)n1 58171437 FQHXWKFBSBTUIU-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N(Cc1cccc(F)c1)Cc1ccco1 27792933 WTSWCULVFCHDRF-UHFFFAOYSA-N 377.371 4.368 0 40 GIAB Cc1[nH]ncc1CCCNC(=O)Nc1cc(Cl)ccc1N1CCCCC1 58305296 JIIBCXSWTFTUDQ-UHFFFAOYSA-N 375.904 4.116 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1 8071284 NEAFMOOANLIBGG-UHFFFAOYSA-N 396.450 4.448 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)NCc1ccc(-n2cccn2)nc1 45389704 CCBDMFGVUCHQLC-UHFFFAOYSA-N 398.470 4.357 0 40 GIAB COc1cccc(CN(C)C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1OC 48249192 PNSHCIGPDWEIND-UHFFFAOYSA-N 385.460 4.033 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)N1CCC(c2ccc(O)cc2)CC1 48325607 XMOUPMZRFKEZFM-UHFFFAOYSA-N 380.271 4.484 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)NCc1ccccc1Cn1cccn1 12856089 YNABIZQFNHYUNM-UHFFFAOYSA-N 397.478 4.294 0 40 GIAB O=C(c1cc(F)cc(F)c1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12938480 NBOLHFGPAFJDLK-UHFFFAOYSA-N 385.410 4.204 0 40 GIAB C[C@H](NC(=O)CCc1ccc(-c2ccccc2)o1)c1ccc(S(C)(=O)=O)cc1 12913899 WFFROWHCXXGWKC-INIZCTEOSA-N 397.496 4.160 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1 8271147 QBQXTOWSYHLWGX-SUMWQHHRSA-N 399.903 4.443 0 40 GIAB CCN(CC(=O)Nc1cc(-c2ccc(C)cc2)no1)Cc1ccc(OC)c(F)c1 8214331 RPOZUVZJPJZQQQ-UHFFFAOYSA-N 397.450 4.258 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccncc4)c(C)c3cc2c1C 4000414 CLVPSZKGSBXXHM-UHFFFAOYSA-N 390.439 4.108 0 40 GIAB biogenic C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(N2CCCCC2)cc1 6097847 KCNKEVRJUYNVEQ-MRXNPFEDSA-N 399.564 4.114 0 40 GIAB Fc1ccc(OCc2nn3c(-c4ccc5ccccc5n4)nnc3s2)cc1 13735353 QCTDONPDAZQTTP-UHFFFAOYSA-N 377.404 4.119 0 40 GIAB Cc1cccc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)n1 6199642 MXWFPCGTAXFFAQ-UHFFFAOYSA-N 377.288 4.053 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccc[nH]1 6258042 NAHAHTPJKBLCID-UHFFFAOYSA-N 378.432 4.377 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cc(C(C)C)nc3ccccc23)cn1 65727888 ULUVWRMAFFJBTL-UHFFFAOYSA-N 385.471 4.177 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1=NN(c2ccccc2)C(=O)CC1 5485372 FKDHDLADCYECQI-UHFFFAOYSA-N 395.768 4.480 0 40 GIAB CCN(CC)CCCNC(=O)C[C@@H](C)CC(=O)Nc1ccc(C(C)C)cc1 4699614 LXLCAFFEZAMMSY-GOSISDBHSA-N 375.557 4.013 0 40 GIAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccnc2)cc1 5799633 QDEQHFUBHIZKLU-NRFANRHFSA-N 386.411 4.213 0 40 GIAB Cc1ccc(NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)cc1C 4899166 TUYIIMQLASUCFW-UHFFFAOYSA-N 378.472 4.489 0 40 GIAB COCCNC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc12 17321417 WHIJKROERKGTJF-UHFFFAOYSA-N 386.451 4.440 0 40 GIAB CN(C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 6871432 ORTNFTDFFJBBSI-UHFFFAOYSA-N 375.451 4.200 0 40 GIAB Cc1ccc(NC(=O)c2nc[nH]c2/N=c2\scc(C)n2-c2ccccc2)cc1 5800772 GIXMWRWQOBDMGL-DAFNUICNSA-N 389.484 4.363 0 40 GIAB CC(C)n1c(S[C@@H](C)C(=O)NC2CCCC2)nc2cc(Cl)ccc2c1=O 4948654 RVOUIAFJRFZLQR-LBPRGKRZSA-N 393.940 4.170 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(F)cc1 4997137 ZQZLZZOSSBIHLG-LLVKDONJSA-N 382.420 4.476 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1cc(F)c(F)cc1F 96231448 RJCBMQFDURXPFM-IBGZPJMESA-N 388.389 4.330 0 40 GIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)c1ccc(Br)s1 9481644 SBAVMUMGYAJSIS-UHFFFAOYSA-N 380.292 4.271 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@@H](c3nc[nH]n3)C2)c(OCc2ccccc2)c1 72313740 DPPSZUAYIZENDC-GOSISDBHSA-N 391.475 4.104 0 40 GIAB Cc1noc(C)c1C[C@@H](C)NC(=O)Nc1cccc2c1CN(c1nccs1)C2 89529168 OBDCRPLQFRWJSL-GFCCVEGCSA-N 397.504 4.021 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCCC1 20488445 XZJYMIBFIFGGBH-SFHVURJKSA-N 386.879 4.372 0 40 GIAB Cc1cc(-c2noc(-c3ccc(CN4CCSCC4)cc3)n2)cc2nc[nH]c12 544985250 XSRACIBDPCVLOV-UHFFFAOYSA-N 391.500 4.137 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1)N1CCCCCC1 408597668 VSPZODWHVRGNPO-UHFFFAOYSA-N 391.468 4.034 0 40 GIAB CCc1nccn1-c1cccc([C@@H]2CCCN2CCOc2ccc(F)cc2)n1 72379223 LAIIGWLQTUBAQA-FQEVSTJZSA-N 380.467 4.185 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](CC)Oc2ccccc2F)cc1OCC 219572341 ARYKZQGMCWFRDK-QGZVFWFLSA-N 375.440 4.097 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219327984 MBNIIVCNQULZRR-RTBURBONSA-N 387.451 4.410 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(C2CCCC2)C[C@@H](Cc2ccccn2)C1 72355073 NBNKAJQNIJRXFX-GOSISDBHSA-N 397.950 4.294 0 40 GIAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C[C@@H](C)c2ccccc2)cc1 30228330 ARFMFCNCXIGMOY-GOSISDBHSA-N 390.483 4.362 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1ccc(Cl)cc1 32340773 JBOVULDKUMNOEU-UHFFFAOYSA-N 391.920 4.093 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCCC3)ccc2C)cc1 38754611 NVXDWYGJBCXFJF-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB CC(C)CN(CC(C)C)C[C@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O 77262330 LAZQXZQKBXMERN-SLFFLAALSA-N 380.573 4.037 0 40 GIAB biogenic,in-vitro O=C(NC[C@@H](O)c1ccc(F)cc1F)c1ccc(SC(F)(F)F)cc1 31307489 WOFMJWKZRWUWKL-CQSZACIVSA-N 377.334 4.040 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCO[C@H](c2ccc(F)cc2)C1 31176761 IVVXSSMRCMNCOF-XIKOKIGWSA-N 398.261 4.500 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H]2c2ccnc3cc(C(C)(C)C)nn23)c1 72391717 KLZPCICREPDDOC-QGZVFWFLSA-N 378.476 4.013 0 40 GIAB Ic1ccc(I)c2ccccc12 71256642 SZGRYHOWWRNMFJ-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1ccnc(-c2cccs2)c1 225653003 YYLVKPPJXUVGDL-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB CCCSc1nnc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)s1 225786211 LWIXWJBSQPJJTP-UHFFFAOYSA-N 390.578 4.199 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225163564 RKIQJUCFWODPFI-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB O=C(c1cc2cc(F)ccc2s1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225685915 LQVWMSRGKDROQB-LJQANCHMSA-N 380.488 4.313 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222749251 LDQYBFAGEHGKSP-GOSISDBHSA-N 398.572 4.419 0 40 GIAB COc1ccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c(OC)c1 225568252 OXMQCPOOYPKLPM-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224594975 WUEUGZSIAUIFSM-NRFANRHFSA-N 398.572 4.073 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@H]1CCCN2CCCC[C@@H]12 229706950 MSFYWHVMDIVJMY-AEFFLSMTSA-N 387.524 4.252 0 40 GIAB CCCc1nnsc1C(=O)Nc1nc(-c2nc3ccccc3s2)cs1 49026005 IESQBFAAXVZXQG-UHFFFAOYSA-N 387.515 4.476 0 40 GIAB COc1cccc(OC)c1C(=O)NCCCNc1ccnc2cc(Cl)ccc12 222958041 HUCQMMWIKXWMMS-UHFFFAOYSA-N 399.878 4.137 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=S)Nc2ccc(Br)cc2)C1 225726995 STZXYVIICJINEN-KBPBESRZSA-N 384.387 4.104 0 40 GIAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222781096 XIAHMPQELIEWSQ-IBGZPJMESA-N 396.531 4.014 0 40 GIAB Cc1nc(C2(NC(=O)CCSc3ccc(Cl)cc3)CCCCC2)no1 40030600 FVQJMEYKKHZYGP-UHFFFAOYSA-N 379.913 4.489 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 225326435 GGJOEQZCEKHFEN-QZTJIDSGSA-N 396.531 4.427 0 40 GIAB Cc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccccc3Cl)c2C)c1 96286892 JOONLKYESPOZDJ-UHFFFAOYSA-N 389.908 4.311 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cccc(Br)c12 91302713 BTKGZHPVSDECPY-UHFFFAOYSA-N 380.282 4.304 0 40 GIAB COc1cccc(Nc2ncccc2C(=O)N2CCCC[C@H]2c2n[nH]cc2C)c1 257211925 CBCQZTQRKGVHMX-IBGZPJMESA-N 391.475 4.233 0 40 GIAB O=C(Cc1cncn1Cc1ccccc1)N1CC2(CC=CC2)[C@@H]1c1ccccc1 649154199 IKWMREDSKCPTGM-DEOSSOPVSA-N 383.495 4.394 0 40 GIAB O=C(c1cc(-c2ccco2)on1)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1 90613816 MWIWRACCKVJYNR-KRWDZBQOSA-N 393.226 4.455 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CC[C@]3(CC(=O)c4ccccc4O3)C2)cc1 96367416 ODBGDEQFZYNLTI-QHCPKHFHSA-N 395.524 4.366 0 40 GIAB Cc1cccnc1CN1CCC2(CC1)CC(Nc1cc(C(F)(F)F)ncn1)C2 585103839 RZISJPWOQMELJH-UHFFFAOYSA-N 391.441 4.056 0 40 GIAB O[C@@H]1[C@@H](NCCCOc2ccccc2)CCC[C@H]1Oc1ccccc1Cl 585289748 NBXDALJHUIEGIX-CEWLAPEOSA-N 375.896 4.060 0 40 GIAB Cc1ccc(C)c(CN2CCOC[C@@]3(CC(=O)N([C@H](C)c4ccccc4)C3)C2)c1 585104794 UCTLJIUXJAMCEK-BWKNWUBXSA-N 392.543 4.116 0 40 GIAB COc1cc(C(=O)N[C@@H](C)c2nc(-c3ccccc3)c[nH]2)ccc1OC(C)C 58032996 XTBGGKRPTACTRK-HNNXBMFYSA-N 379.460 4.364 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615155237 INKGYOJTPHMKBB-DEOSSOPVSA-N 396.506 4.427 0 40 GIAB O=C(NCc1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 5237456 FMFLGPBZRIBHSL-UHFFFAOYSA-N 381.435 4.034 0 40 GIAB Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1 5554604 PRCHRZJMNMMUBL-UHFFFAOYSA-N 387.578 4.026 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1 5891734 NMLSXGMUYTXGRL-MRXNPFEDSA-N 387.892 4.396 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(Cl)cc1F 11484006 PNQYZXSEJPBCGU-UHFFFAOYSA-N 375.749 4.488 0 40 GIAB O=C(c1cccc2cccnc12)N1CCC[C@@H](c2ncncc2-c2ccncc2)C1 12117188 PRNBBYXETBJZAJ-LJQANCHMSA-N 395.466 4.107 0 40 GIAB Cn1ncc2c1CCc1sc(NC(=O)Cc3c(Cl)cccc3Cl)nc1-2 12327229 FJFNCKAGJADNIR-UHFFFAOYSA-N 393.299 4.130 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cc(-c2ccccc2)sc1C(=O)O 12601095 OUZODTJGSZHVHB-VQHVLOKHSA-N 393.420 4.494 0 40 GIAB O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cc1F 12818949 RXJAMLXKTRPYEZ-UHFFFAOYSA-N 391.704 4.173 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cc1csc(-c2cccs2)n1 15758880 ZGYNYABKWKJPGA-UHFFFAOYSA-N 399.541 4.128 0 40 GIAB COc1ccccc1OCCNC(=O)c1ccccc1OCc1ccccc1 18075378 XYIARQQATBBAOR-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB CN(C[C@H]1OCCc2ccccc21)C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 19082397 HOZNFZOBLYWVEC-OXJNMPFZSA-N 382.504 4.212 0 40 GIAB Cc1nc([C@@H]2CCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccc(F)cc1 19755052 RVAADEZWVKJSJP-IBGZPJMESA-N 396.466 4.030 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccco2)C(=O)O)o1 7342169 OFRFFVZWWBCXDC-JYRVWZFOSA-N 378.793 4.209 0 40 GIAB Cc1c2ccc(Nc3ccnc(Nc4ccc5c(C)n(C)nc5c4)n3)cc2nn1C 117641616 SWDMLVIYKQGRSC-UHFFFAOYSA-N 398.474 4.354 0 40 GIAB in-vitro COc1cc(C(=O)Nc2nc(CN3CCCCC3)cs2)cc(Cl)c1OC 22238256 REWNDBPXRBCBLB-UHFFFAOYSA-N 395.912 4.052 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1 4079588 ATIVOQJLGQOELB-UHFFFAOYSA-N 383.454 4.253 0 40 GIAB COc1ccccc1NC(=O)c1oc2cccnc2c1NC(=O)c1ccccc1 9058290 JZAUWPMVECPBSE-UHFFFAOYSA-N 387.395 4.341 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nccn(-c3cccc(F)c3)c2=O)cc1 10272986 JYDRKFYCUTUKCN-UHFFFAOYSA-N 397.475 4.226 0 40 GIAB O=C(c1ccc2c(c1)OCO2)N(C(=O)N1CCCCC1)c1cccc(Cl)c1 10254588 LVLMEQIGCBJLPJ-UHFFFAOYSA-N 386.835 4.321 0 40 GIAB COc1ccccc1C(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 1775967807 AAUJSRRQYNZQCT-UHFFFAOYSA-N 394.393 4.040 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](C)N[C@@H](C)c1ccc(Br)cc1 40002596 SMRRDNWVGJSIGV-KBPBESRZSA-N 391.309 4.444 0 40 GIAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 40033905 BFMXKOZMYUDROM-ZDUSSCGKSA-N 382.489 4.040 0 40 GIAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nncs1 40024439 QYJGNCTVJZXMQJ-LLVKDONJSA-N 378.807 4.286 0 40 GIAB Cc1ccc(C)c(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)c(F)c2)c1 40157668 VPVARTQRUDTJJD-NDXORKPFSA-N 387.426 4.092 0 40 GIAB COc1ccc(C)cc1C(=O)CCC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 40160839 HXJABQSREVIKLQ-KRWDZBQOSA-N 391.471 4.030 0 40 GIAB CCC[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1Cl)c1ccccc1 40130921 KYOUUKOKKONELN-SFHVURJKSA-N 376.859 4.257 0 40 GIAB NC(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1 30574856 PNIMXNXEDDAEFS-UHFFFAOYSA-N 377.469 4.040 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccncc1 796401 ISHNMAXGIJMYGH-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)c1ccccc1)c1nnnn12 1377005 LSFILJNTIJZUAD-UHFFFAOYSA-N 397.438 4.022 0 40 GIAB CCCc1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 32414412 IKAXGHWQTRQOTC-RTWAWAEBSA-N 380.536 4.159 0 40 GIAB COC(=O)CS[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 21138191 QMGCDRYAKCONQS-INIZCTEOSA-N 383.391 4.291 0 40 GIAB Cc1ccc2nc(-c3cccnc3SCC(=O)N3CCC[C@@H](C)C3)[nH]c2c1 4903255 DZRFLCKIBBZLPA-OAHLLOKOSA-N 380.517 4.284 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCCCC1 32738198 KBGRSFQOHIRZMQ-UHFFFAOYSA-N 376.460 4.124 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=S)N[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 102286993 KNOVBQBNFQNBBT-UVFQYZLESA-N 395.528 4.423 0 40 GIAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(C(C)C)cc2)C1=O 6654532 NCSHGQAARMPONE-AQTBWJFISA-N 388.533 4.495 0 40 GIAB COc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)ccc1OCC(C)C 7736614 HHLCRBCNHLUBEB-UHFFFAOYSA-N 378.371 4.048 0 40 GIAB CCc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 8086760 FIFBPJNIXSDKLI-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB CC(C)n1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O 8428150 MGLDQNOKHUBZDB-UHFFFAOYSA-N 391.349 4.128 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1 671853 MZUBHTDHBVKIAK-QWRGUYRKSA-N 392.908 4.031 0 40 GIAB Cc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 33625113 LFTJJXFNQQLSHU-UHFFFAOYSA-N 383.425 4.286 0 40 GIAB COc1ccc(Nc2nc(NN)nc(N(c3ccccc3)c3ccccc3)n2)cc1 850707 VSHHIXZBCBXLOH-UHFFFAOYSA-N 399.458 4.379 0 40 GIAB CCN(CC)CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21 809664 PJJFYCLVBRWZBW-UHFFFAOYSA-N 382.508 4.007 0 40 GIAB O=C(NCCCCOc1ccc(F)cc1)c1c[nH]c(=S)n1-c1ccccc1 12392909 TUGPZSOFZINJJW-UHFFFAOYSA-N 385.464 4.263 0 40 GIAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCN(Cc2cccs2)CC1 23845931 CTISUPGJWOBQEP-UHFFFAOYSA-N 378.497 4.498 0 40 GIAB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N2 8346041 XEHWEOYGTZAQSP-MRXNPFEDSA-N 399.516 4.057 0 40 GIAB CCNC(=O)c1cccc(NC(=O)N2CCC(Oc3cc(C)ccc3C)CC2)c1 56575175 ZXPWGHGMJIMZHW-UHFFFAOYSA-N 395.503 4.128 0 40 GIAB COc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c(Cl)cc1O 100765627 ZUTGDSGQCZYNDX-IRXDYDNUSA-N 391.870 4.208 0 40 GIAB CCN(Cc1cc(=O)oc2cc(C)c(Cl)cc12)C[C@H]1COc2ccccc2O1 57451288 AEMGZXJTDIVNAA-INIZCTEOSA-N 399.874 4.417 0 40 GIAB C[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1nc2ccccc2n1C(F)F 12535719 CBVLGDNXITWWDP-CYBMUJFWSA-N 381.386 4.108 0 40 GIAB CSc1ncc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)n1-c1ccccc1 27845473 BJUISPSUMWXXTK-CHWSQXEVSA-N 383.439 4.445 0 40 GIAB CC[C@H](NC(=O)COc1ccc(Br)c(C)c1)c1ccc(OC)cc1 20111677 KYLLYWFPCYMJHF-SFHVURJKSA-N 392.293 4.412 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)ccc1Br 28252061 MVEHQXQUFLLEMW-WFASDCNBSA-N 390.343 4.095 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 11257175 IPJYUMFDZUAWQY-UHFFFAOYSA-N 376.460 4.271 0 40 GIAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1)C(=O)OC 409046762 LUVWTVSFWGLJNG-UHFFFAOYSA-N 395.238 4.302 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1OC 3585570 WCGGQYSELTUNLP-UHFFFAOYSA-N 396.459 4.089 0 40 GIAB COc1cccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1 12972166 CXLCRMUYPLWWPX-JOCHJYFZSA-N 378.497 4.343 0 40 GIAB COc1cccc(-c2nc(CN(C)CC(=O)Nc3cccc(F)c3)cs2)c1 12930970 OVTIOYLRSKBJBK-UHFFFAOYSA-N 385.464 4.028 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)C)cc1 13117829 KJRDIKRIJPDFGK-IFMALSPDSA-N 384.545 4.115 0 40 GIAB Cc1cccc(N2CCN(CC(=O)N[C@@H]3CCCC[C@H]3C(C)(C)C)CC2)c1C 13323425 IELBWIDOVQTVFT-NHCUHLMSSA-N 385.596 4.147 0 40 GIAB COc1ccc2c(c1)c(-c1csc(NC(=O)c3ccccn3)n1)c(C)n2C 13549803 BSVPBYRPUWUUJT-UHFFFAOYSA-N 378.457 4.266 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c1 13847270 PLAYWZGMTIWVTO-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB COc1ccc(-c2nnc(SCc3ccc(OC)c(F)c3)o2)c(OC)c1 5392065 GRRGKKQKFGZHPJ-UHFFFAOYSA-N 376.409 4.194 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NCCSc1ccc(Cl)cc1 14180170 LOOBNKGTSZNDBD-INIZCTEOSA-N 392.933 4.051 0 40 GIAB Cn1c(CCC(=O)Nc2ccc(-c3ccccc3)cc2)nc(=O)c2ccccc21 6509258 IXBTWJLIHIBSAQ-UHFFFAOYSA-N 383.451 4.172 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1cccs1 18241769 GLGAEMXTFVWVNZ-BETUJISGSA-N 387.844 4.076 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816626 YXRMEELMJKOFOZ-WOJBJXKFSA-N 394.450 4.149 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)s1 4835544 XBCXCZOIAGZKMQ-ZIAGYGMSSA-N 376.551 4.472 0 40 GIAB COc1ccc2c(CSc3nccn3-c3cccc(F)c3)cc(=O)oc2c1 6972901 AFIZPMZREHHKBA-UHFFFAOYSA-N 382.416 4.419 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1C 7002731 PXIQOIKZTCXKGD-UHFFFAOYSA-N 398.459 4.446 0 40 GIAB Cc1cccc(N2CC(=O)N(c3ccccc3F)[C@@H](c3ccco3)C2=O)c1C 15412686 JZOGJNPAFGDRGB-NRFANRHFSA-N 378.403 4.157 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)cc1 8884385 SFDDRBKGUZBKHG-UHFFFAOYSA-N 389.858 4.041 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)[C@@H]1C[C@H]1c1ccccc1Cl 70830955 RVPGRAHAHGSJDQ-VBQJREDUSA-N 383.797 4.312 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 8916069 LATZDCFQGPQSFD-UHFFFAOYSA-N 381.432 4.060 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2-c2ccccc2)cc1 7654138 CDVMZHWCHJXLSW-UHFFFAOYSA-N 388.467 4.138 0 40 GIAB CCOC(=O)c1cnc2nc(SCc3ccccc3)nn2c1-c1ccccc1 9305885 JMCJSWSTSXWOJQ-UHFFFAOYSA-N 390.468 4.260 0 40 GIAB COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 19923677 ZLTWMIIWDSCMMT-MOUTVQLLSA-N 399.490 4.464 0 40 GIAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Cl)c1O 408811834 WKYVLIADXZUGGE-UHFFFAOYSA-N 393.847 4.346 0 40 GIAB CC[C@@H]1CCc2sc(C(=O)N3CCC(c4nnc5ccccn45)CC3)cc2C1 9614008 VXQURFPNVULJDF-OAHLLOKOSA-N 394.544 4.326 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(Br)n1)c1cccc(OC(F)F)c1 95943827 IJFBWRUTHNSJJC-SECBINFHSA-N 386.196 4.328 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@H]3CCCC[C@@H]3OCCC(C)C)o2)cc1 89642611 ZVLWFISHMFBSLL-PMACEKPBSA-N 399.535 4.468 0 40 GIAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1 408628933 YIPIDDSNBUENMJ-BJMVGYQFSA-N 382.485 4.108 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1 408666955 ARKVRRURWPLUCE-LDQXTDLNSA-N 388.467 4.257 0 40 GIAB Cc1ccc([C@H](C)N(C)S(=O)(=O)c2ccccc2Br)c(C)c1 515925140 YQHJKQXXJCXWRY-AWEZNQCLSA-N 382.323 4.448 0 40 GIAB CN1CCc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc2C1=O 532383966 KPWGUKLKFNAQFJ-UHFFFAOYSA-N 387.483 4.317 0 40 GIAB O=C(CN1CCCCCC1)N1CCC[C@@H]1c1n[nH]cc1-c1cccc(Cl)c1 72380348 IIVJULYYEHTRQS-LJQANCHMSA-N 386.927 4.270 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219581796 ZBHWURFJKNDOBT-ZWKOTPCHSA-N 387.451 4.410 0 40 GIAB O=C(CSCc1cc(=O)c2ccccc2[nH]1)Nc1ccc(F)c(Cl)c1 33063948 SZGLTFWJVRQRDA-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB Cc1ccc(-n2ccnc(SCC(=O)Nc3cccc(Cl)c3)c2=O)cc1C 7615792 SFSBROKKMNHOHT-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB Cc1nc(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cs1 32479939 IBPXIXBMYDLEOD-UHFFFAOYSA-N 386.498 4.060 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@@H]2c1ccc(-c2ccccc2)o1 71283503 SHOLQAUWZGZMGJ-OAHLLOKOSA-N 379.416 4.138 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)cc1F 225819320 CYNLOAWOCVQDOJ-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)SCc1ccccc1 48356107 ORNJLOUYXOTJDJ-LJQANCHMSA-N 393.556 4.486 0 40 GIAB CCOc1ccc([C@@H](C)N[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 49581352 HZQZXLBGHNRKRP-HUUCEWRRSA-N 381.476 4.132 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224690716 BFTGKPQMLOKJIW-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222700969 OKWICJRBOVDNHA-CVEARBPZSA-N 377.440 4.256 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 222865380 PSLDNXMBAVLQRG-SFTDATJTSA-N 392.528 4.263 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccccc1C(C)(C)C 223718567 DZHBIOQJWHTXPA-SFHVURJKSA-N 385.504 4.345 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222747780 LUJALPHKDXEDEC-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224825775 YXIRSOPVIICNOB-UHFFFAOYSA-N 397.452 4.075 0 40 GIAB CCOC(=O)c1cn(Cc2cccc(F)c2)c2ccc(C(F)(F)F)cc2c1=O 199732494 SYZFEDGGNGGLDJ-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3cnc(Nc4ccccc4)nc3)cn2C)cn1 96037593 UPLYQDHHZLYXKV-UHFFFAOYSA-N 384.443 4.181 0 40 GIAB O=C(Nc1cccc(Cl)c1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994289 YXNXCRICERHLRS-QGOAFFKASA-N 391.818 4.223 0 40 GIAB O=C(C[C@H]1CC2(CCNCC2)Oc2ccccc21)Nc1cccc2cnccc12 96156850 DXNHBQRBCFHMMJ-SFHVURJKSA-N 387.483 4.252 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)CC3CCCCC3)CCO2)n1 257307852 TUJWXHMGEKCHDW-NRFANRHFSA-N 397.519 4.478 0 40 GIAB C[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1ccc(Cl)cc1 257331535 XTHDXRLKDMKFDH-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB O=C(CC1CCCCC1)NC1CCC(C(=O)N[C@@H]2C[C@H]2Cc2ccccc2)CC1 607575495 WZGHKFPQCSPVRO-LPIJFZEYSA-N 396.575 4.379 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)nc2ccccc21 12145799 KSWPNWWDUUYZJW-KRWDZBQOSA-N 376.504 4.150 0 40 GIAB O=c1c2snc(-c3ccc(F)cc3)c2ncn1CCc1c[nH]c2ccccc12 12146001 FMZRPMIUTVBWHJ-UHFFFAOYSA-N 390.443 4.383 0 40 GIAB Cc1ccccc1C1(O)CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)CC1 12292344 PYDDBPPFPHBPHT-IBGZPJMESA-N 380.315 4.319 0 40 GIAB COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1 13535115 RBFFPBYCMFSVOH-UHFFFAOYSA-N 393.468 4.305 0 40 GIAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cccc(Cl)c2Cl)CC1 19020585 QREANQFYNSXUFT-HXUWFJFHSA-N 392.330 4.478 0 40 GIAB CC(C)(C)CC(=O)N1[C@H]2CC[C@@H]1Cc1nc(-c3ccncc3)nc(NC3CC3)c12 19082524 FXODZQSDTWINQF-AEFFLSMTSA-N 391.519 4.137 0 40 GIAB Cc1cccc(OCCNC(=O)c2cc(-c3ccncc3)c3cnccc3n2)c1C 19235736 YQEWGHHFJMZHPC-UHFFFAOYSA-N 398.466 4.117 0 40 GIAB Cc1cc(C)n(Cc2cccc(CNC(=O)c3ccc4c(c3)c(C)cn4C)c2)n1 19663055 ZJSZOSIRYYGYKY-UHFFFAOYSA-N 386.499 4.278 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2n1 19714913 ZSAIDQXJPKIBDD-AWEZNQCLSA-N 386.402 4.008 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCCN([C@@H]2CCSC2)CC1 1888920819 UIGPSPZKBSNCJZ-JOCHJYFZSA-N 394.584 4.248 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1C 21882469 JRZVKWHPEMIVDJ-UHFFFAOYSA-N 395.528 4.442 0 40 GIAB O=C(/C=C\c1cc(F)ccc1F)N1CC[C@H](c2noc(-c3cccs3)n2)C1 253471100 AZZCVVGOFQJLJQ-RJNRQISESA-N 387.411 4.106 0 40 GIAB Cc1cccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 6781209 CLSMRWPLMQMSLH-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1ccc(=O)n(Cc2cc(C)ccc2C)c1 7574268 ATKONRBGIUUSAI-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690112 LDJNMJUIQVWPEF-XNJGSVPQSA-N 388.512 4.265 0 40 GIAB CCCCNC(=O)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1 101282181 QUQSVIQTALISEG-UHFFFAOYSA-N 394.862 4.002 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)c2ccc(F)cc2Cl)c2ccsc2)n1 575614558 WNIDDQKPNGKDFD-QGZVFWFLSA-N 377.872 4.373 0 40 GIAB O=C(Nc1ccc(I)cc1)c1nc2ccccc2s1 947850 NIRAYUDKGGLOMV-UHFFFAOYSA-N 380.210 4.153 0 40 GIAB COc1ccc(Nc2cc(C)nc3cc(-c4ccc(OC)c(OC)c4)nn23)cc1 21150275 GXJGJBGAXMARRU-UHFFFAOYSA-N 390.443 4.474 0 40 GIAB O=C(NCC[C@@H](O)c1cc2ccccc2o1)c1ccc(OC(F)(F)F)cc1 96097269 CELHQIMCHPJAHA-OAHLLOKOSA-N 379.334 4.185 0 40 GIAB COc1cc(C)c(NC(=O)N(C)Cc2ccc(Br)cc2)cc1OC 40103466 GMOGZKIRSOTRMI-UHFFFAOYSA-N 393.281 4.439 0 40 GIAB O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 1024258 TYFUQIXIKLWTLO-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB O=C1[C@H]2CS[C@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(Cl)cc1 1071884 WFFYXKIWUZMGLR-GDBMZVCRSA-N 378.881 4.227 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OC(C)=O 2308342 TXVWVSCYHFEGNC-JYRVWZFOSA-N 391.832 4.070 0 40 GIAB COc1cccc(NC(=S)Nc2ccc(I)cc2)c1 2663397 PJBCXASARYYVJX-UHFFFAOYSA-N 384.242 4.109 0 40 GIAB Cc1ccc2c(Cl)cc(Cl)c(OCc3cc(=O)n4ccsc4n3)c2n1 3326071 PRSRDMFEFOMHBW-UHFFFAOYSA-N 392.267 4.498 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccccc1 3357736 XLKMGMWVDTVXEX-FOIQADDNSA-N 392.528 4.250 0 40 GIAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccco1 4354052 SUTKRNZFTDTLNM-UHFFFAOYSA-N 390.351 4.259 0 40 GIAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)OCc2ccccc2)c2ccco2)cc1 4519059 LRRPGRULTIRXGO-HXUWFJFHSA-N 399.468 4.029 0 40 GIAB COCCSCCOc1cccc2c(OCCSCCOC)cccc12 4666705 SDDZOWNHULFCAG-UHFFFAOYSA-N 396.574 4.357 0 40 GIAB Cc1ccccc1CN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 4784263 ZNGOOOQCCUEVTL-AVRWGWEMSA-N 385.463 4.248 0 40 GIAB COCCN(C(=O)CCC1CCCC1)c1nnc(-c2ccc(F)cc2)s1 4880394 HOHCXSWNASDKQG-UHFFFAOYSA-N 377.485 4.294 0 40 GIAB COCCN(Cc1cc2cc(OC)ccc2nc1Cl)C(=O)c1ccccc1C 4881039 TZXDMLZMGPKDGN-UHFFFAOYSA-N 398.890 4.494 0 40 GIAB O=C(CSc1ncccn1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 4948099 PINTVFIJOZFBEP-MRXNPFEDSA-N 398.875 4.193 0 40 GIAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccccc1F 5322918 NCKKJQCTTGWVPD-HARLFGEKSA-N 383.463 4.343 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 5333449 NQYNREYAZKPCOX-KBPBESRZSA-N 388.512 4.016 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1 6567009 RHXAQEMURROHFF-UHFFFAOYSA-N 395.513 4.427 0 40 GIAB O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 6576849 NHBIUSXQFCMSRS-PMOQBDJRSA-N 383.463 4.423 0 40 GIAB CC[C@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1ccc(C)cc1 6580063 KJLGBMOMJJLKHK-SFHVURJKSA-N 381.501 4.328 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1 6887252 QFYJPDAAWALYLC-UHFFFAOYSA-N 387.479 4.339 0 40 GIAB Cn1c(SC(=O)c2ccc(I)cc2)nc2ccccc21 7343482 RAIYJQWPWRDAHT-UHFFFAOYSA-N 394.237 4.110 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Cl)cn2)c2c3c(sc2n1)CCC3 7781247 WVRHYKLNUXICGH-UHFFFAOYSA-N 390.921 4.268 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCCCOc1ccc(C(=O)O)cc1 8731821 NYPZSUCCDMHRLO-UHFFFAOYSA-N 397.500 4.148 0 40 GIAB COc1ccc(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3n2C(F)F)cc1 8746650 NTXDOPUIJICGIA-ZDUSSCGKSA-N 388.418 4.072 0 40 GIAB C[C@H](Sc1nnc(-c2cccnc2)n1C)c1nnc(-c2cccc(Cl)c2)o1 8761944 GMWAOBFOOGYGIO-NSHDSACASA-N 398.879 4.434 0 40 GIAB CC(C)NC(=O)Cc1csc(SCc2ccc(Br)cc2)n1 8854519 HLKDDPLPYLAXQJ-UHFFFAOYSA-N 385.352 4.265 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314632 GISNWEFIIKOLJF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 10469429 YNWXDMGHEGVEKV-LIRRHRJNSA-N 375.852 4.304 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Nc2ccc(NC(=O)C3CC3)cc2)cc1Cl 10842398 KPLHRFJPIWDPTN-LBPRGKRZSA-N 387.867 4.136 0 40 GIAB Cc1cc(=O)n2c(-c3ccc(NC(=O)NCc4ccccc4)cc3)csc2n1 11771128 GSLBMCPBBJYLEI-UHFFFAOYSA-N 390.468 4.053 0 40 GIAB C[C@@H](Oc1c(-c2ccco2)oc2ccccc2c1=O)C(=O)NC1CCCCC1 12000428 ZSMZXMPAZBQXBJ-CQSZACIVSA-N 381.428 4.269 0 40 GIAB CC(C)N[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCc1ccco1 12531709 VOLKGPJAROKQFZ-ZZTDLJEGSA-N 390.568 4.010 0 40 GIAB biogenic,in-vitro Cc1cccc(CNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)c1 12787287 FELBTEYDBGUNSO-UHFFFAOYSA-N 384.277 4.182 0 40 GIAB COc1cc(CC(=O)N(Cc2ccccc2)Cc2ccco2)cc(OC)c1OC 12812223 DECMKXIMFMVZTH-UHFFFAOYSA-N 395.455 4.077 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1c[nH]c2ccccc12 12897499 KLAYKQCYLTWVFO-UHFFFAOYSA-N 376.435 4.082 0 40 GIAB Cc1cc(C)n2c(=S)n(CN(C)Cc3ccc(Cl)cc3Cl)nc2n1 13071510 MFHWUQNLMJJDAM-UHFFFAOYSA-N 382.320 4.273 0 40 GIAB CCOc1ccccc1OCC(=O)Nc1ccnn1Cc1cccc(Cl)c1 14184429 VRLMGOPZTKAAEO-UHFFFAOYSA-N 385.851 4.001 0 40 GIAB CCCOc1ccc2ccccc2c1/C=c1/sc2nc3ccccc3n2c1=O 15009063 QULXXAXXCRJRRB-KGENOOAVSA-N 386.476 4.399 0 40 GIAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(Cl)nc2)cc1 15365106 RJUUWHRRFVSEOF-QGZVFWFLSA-N 380.897 4.050 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)CCC3CCCC3)ccc21 17286706 QCYQWYIYBMCJHR-UHFFFAOYSA-N 378.538 4.088 0 40 GIAB C[C@@H](NC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc2c(c1)OCCO2 18891930 GVUVKBRKZDCFOS-MRVPVSSYSA-N 387.650 4.304 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)CC3CCCCC3)C1)N2 19127661 DWLMFEBUHITNHV-FGTMMUONSA-N 394.510 4.391 0 40 GIAB O=C(c1nccc2ccccc12)N1CCCC[C@H]2NCC[C@H](c3ccccc3)[C@H]21 19373917 MFKGPIDFZSAWSY-CQOQZXRMSA-N 385.511 4.375 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCC1 19400679 IXYRYDKJMXXDGB-XMSQKQJNSA-N 399.485 4.229 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1 19690195 DQNBEWQUSZPIKY-SFHVURJKSA-N 386.923 4.457 0 40 GIAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 20049169 RVPGVOOXGDUPQK-MRXNPFEDSA-N 398.528 4.441 0 40 GIAB CCOc1ccc(CCC(=O)NCCCc2cccc(OC)c2)cc1OCC 20457073 OQWAVTIGBLRKKB-UHFFFAOYSA-N 385.504 4.174 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20730615 WDQHVCCPJDAGLL-IBGZPJMESA-N 399.237 4.409 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 22681576 YQRIBDBCGZMQMW-INIZCTEOSA-N 375.538 4.371 0 40 GIAB FC(F)(F)c1cccc(CNCc2cc(Br)c3c(c2)OCO3)c1 22774382 MNXFQDOGXVPPPV-UHFFFAOYSA-N 388.183 4.486 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccnc1Sc1ccccc1 22881533 HCOFXDLEXJMBOW-HOTGVXAUSA-N 384.501 4.179 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N(C)[C@@H](C)c3cc4ccccc4o3)CC2=O)c1 26142166 POKKNWQVSYKVIY-DOTOQJQBSA-N 392.455 4.014 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCc1c(C)nn(-c2ccccc2)c1C 27926008 XYOYVQITINCBIO-UHFFFAOYSA-N 384.867 4.473 0 40 GIAB COC(=O)c1c(NC(=O)CSCc2ccc(F)cc2)sc2c1CCCC2 30755079 KGVGCOGHUIXEJK-UHFFFAOYSA-N 393.505 4.425 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC([C@@H](O)c2ccccc2)CC1 31269997 LIKZDFQGCXOQDM-NRFANRHFSA-N 396.512 4.226 0 40 GIAB CCn1c(CN2CCCCCC2=O)nnc1SCc1cccc(Cl)c1 32721614 QPLPFSXVPJPXHV-UHFFFAOYSA-N 378.929 4.146 0 40 GIAB O=C(NCCCn1cnc2ccccc21)N[C@H]1CCSc2ccc(F)cc21 32794896 YZDNGOFPAUGRHC-INIZCTEOSA-N 384.480 4.102 0 40 GIAB C[C@H](c1cccs1)N(C)C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 32825820 LCFFNXUXPLYOMM-LLVKDONJSA-N 380.395 4.181 0 40 GIAB Nc1c(Cl)cc(NC(=O)CCc2nnc(-c3ccccc3)o2)cc1Cl 32841606 IUBHMQDXMOZQFE-UHFFFAOYSA-N 377.231 4.197 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)c1C 32857595 OJHLYIIMPMNQSX-UHFFFAOYSA-N 382.504 4.212 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)NCc1ccc(CN2CCCC2)cc1 32900461 KQRINEXNJDBVRL-UHFFFAOYSA-N 389.499 4.105 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)NC(=O)OCc1ccccc1 32905002 AHKIRJFNHHFLRH-CYBMUJFWSA-N 380.897 4.065 0 40 GIAB Cc1cnc2c(S(=O)(=O)Oc3ccc(Oc4ccccn4)cc3)cccc2c1 32906804 JTHWDBKHKFLVJD-UHFFFAOYSA-N 392.436 4.498 0 40 GIAB Cc1nc(C)c(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)s1 32908702 MPSGWUACODVHNF-UHFFFAOYSA-N 379.529 4.419 0 40 GIAB CSc1ccccc1C(=O)NCc1cc(-c2ccc3c(c2)C[C@H](C)O3)on1 35589971 PMKYKTPKWUOYAO-ZDUSSCGKSA-N 380.469 4.317 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1 40090799 OAKPRPSWLVDEMT-UHFFFAOYSA-N 378.384 4.172 0 40 GIAB CCc1nc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc1C 40118922 UOIYGBQLZJSWKT-UHFFFAOYSA-N 376.869 4.289 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCOc1ccc(Cl)cc1 48324304 KKZMCFKCBKAHSK-UHFFFAOYSA-N 383.879 4.228 0 40 GIAB COc1ccc(Br)cc1NC(=O)c1cccc(Br)c1 48444604 UIAHUKDEJMTASA-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3n3c(C)nnc23)c(C)c1 49421770 VJEKVAXUTPCZRP-UHFFFAOYSA-N 391.500 4.242 0 40 GIAB CC(C)(C)OC(=O)NCC1CCN(Cc2ccccc2Br)CC1 60320508 FTODVJVFGIOOIQ-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB CNC(=O)c1ccccc1NC(=O)c1ccc(-c2nc3ccccc3s2)o1 61446081 GFPPNWMVMYQCLI-UHFFFAOYSA-N 377.425 4.168 0 40 GIAB O=C(Nc1nc(C(=O)Nc2nc3ccc(Cl)cc3s2)co1)c1ccccc1 62023009 NRVVMYFTPIWREA-UHFFFAOYSA-N 398.831 4.442 0 40 GIAB NC(=O)c1ccc(-c2nc(CN3CCCc4cc(F)c(F)cc43)cs2)cc1 64931897 WZDVPHFEABLCQE-UHFFFAOYSA-N 385.439 4.140 0 40 GIAB COc1ccccc1-c1nccnc1[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 72358482 CENZEOXVUVXORD-KRWDZBQOSA-N 391.446 4.311 0 40 GIAB O=C(NC[C@@H](O)c1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1 77200842 PHGAIEQFSWJQDE-GOSISDBHSA-N 375.346 4.202 0 40 GIAB CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(C)c2ncc(-c3ccccc3)s2)C1 89942132 DXCAWPOMWAPZOF-NVXWUHKLSA-N 385.533 4.058 0 40 GIAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCCO5)cc34)co2)cc1 96037816 GKCOLEXXCZBTSZ-UHFFFAOYSA-N 375.384 4.236 0 40 GIAB O=C(NCCn1ccc(-c2ccccn2)n1)C1(c2ccc(Cl)cc2)CCCC1 96098904 HRALMYYIGIWROX-UHFFFAOYSA-N 394.906 4.227 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)CCCCCN1C(=O)c2ccccc2C1=O 96194489 QRIGLMQQCAKTNK-UHFFFAOYSA-N 392.499 4.280 0 40 GIAB COc1ccccc1CNC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102181484 PAXFCBOZBQFQAD-SNEKZUEESA-N 392.337 4.435 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 136534321 MQFKZYYMWRNYHI-IRXDYDNUSA-N 376.456 4.181 0 40 GIAB Cc1ccc(Cl)cc1S(=O)(=O)NC[C@](C)(O)c1cc2ccccc2s1 217513210 LUCAUCDQYBITHL-SFHVURJKSA-N 395.933 4.049 0 40 GIAB O=C(CSc1ccncc1)N1CCS[C@H](c2cc(F)ccc2F)CC1 219330253 RIQWLOARFSIDBP-KRWDZBQOSA-N 380.485 4.159 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1ccc(C)cc1C 219534843 HHYNLUSCCVYFGQ-QFBILLFUSA-N 383.488 4.498 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(C)cc3C)n2)cc1 219538000 VPIABPUSPHOCGG-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C(C)C 223221707 DWQLRNBIXJMGOX-RTWAWAEBSA-N 399.608 4.005 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(Oc3ccccc3OC)nc2)cc1 223927746 FJIWBYFCXOQUCB-UHFFFAOYSA-N 395.484 4.378 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1 224088787 HQNOINQMKRAXMB-UHFFFAOYSA-N 391.423 4.298 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225132527 AKUIZUYFHQKZRK-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB CCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OC 225830444 USPDRTXWXSIPQE-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB COc1ccc(C2(NC(=S)Nc3ccc(OC)cc3OC)CCCC2)cc1 225848844 FKOHTYPTHTZOQO-UHFFFAOYSA-N 386.517 4.468 0 40 GIAB COC(=O)c1c(C)n(C(=O)Cc2ccc(Br)cc2)c2ccccc12 226366167 WMWAUFDJYJTCJK-UHFFFAOYSA-N 386.245 4.382 0 40 GIAB Cn1ccnc1C[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257216107 CTCWFPDDUPFYBX-LJQANCHMSA-N 389.499 4.240 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C[C@H]3CCOC3)cc2N1 257283058 OWPRLUNJDLJKOA-YALNPMBYSA-N 386.462 4.000 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257305071 SOHVVZBFSLZYTA-QGZVFWFLSA-N 396.466 4.202 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)ccc1OC(C)C 260753082 BHGHHGMZLLCPLQ-JSNMRZPZSA-N 383.517 4.467 0 40 GIAB CC[C@@H](C)CNC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306128483 HBLBKDMRZGKPMT-QGZVFWFLSA-N 387.487 4.022 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCO[C@@H](c4nc(C)cs4)C3)cs2)c(C)c1 513149595 WXGZWTHCDDBHNR-QGZVFWFLSA-N 399.541 4.406 0 40 GIAB O=C(Nc1cccc(CNC(=O)[C@H]2CC[C@@H]2c2ccc(F)cc2)c1)C1CCC1 527885012 WVPYFNMGLJKSKB-RTWAWAEBSA-N 380.463 4.374 0 40 GIAB O=C(NCC1CC1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583741 JODUTTUSHLBCEK-UHFFFAOYSA-N 378.516 4.070 0 40 GIAB CN(Cc1ccccc1NC(=O)c1cnn(CC(F)(F)F)c1)C1CCCCC1 682447887 JGTNYDQVESYZFA-UHFFFAOYSA-N 394.441 4.462 0 40 GIAB Cc1cc(CCNC(=O)[C@H]2C[C@@H]2c2csc(Br)c2)cc(C)c1O 1616042529 AULDDEFQGQPTNA-CABCVRRESA-N 394.334 4.295 0 40 GIAB Cc1cc(CNC(=O)C(C)(C)COc2cc(Cl)cc(Cl)c2)cc(O)n1 1638387232 FYNVNRHPVOSJTQ-UHFFFAOYSA-N 383.275 4.124 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871338 RRUHANUIEHLJER-UHFFFAOYSA-N 388.489 4.307 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)N2CCCc3ccccc32)o1 875875 RBTQRIUEOSZMEC-UHFFFAOYSA-N 395.484 4.029 0 40 GIAB CC(C)Cc1cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)c2ccccc2n1 1361201 DVEMTIYWSTUCCI-MRXNPFEDSA-N 382.504 4.428 0 40 GIAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc3ccccc23)cc1 6880351 TWWJYWOZGZMSCQ-UHFFFAOYSA-N 396.512 4.099 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)CC1 7986912 QNXKYHIJIMBHFB-UHFFFAOYSA-N 379.435 4.090 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1Cl 102067343 PBIMIQRCQKEEBU-HOTGVXAUSA-N 383.831 4.239 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 32784641 FCKZXLOGAHZEER-UHFFFAOYSA-N 380.444 4.023 0 40 GIAB CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc2c(c1)OCO2 16139035 YHSRRZJFGNQJBT-INIZCTEOSA-N 377.227 4.420 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1c(C)cccc1C 8433745 NTIWFWDCGWTBAD-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1 8434395 JZWQBMZRXTYFCU-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB COc1cc(Nc2ncnc3sc4c(c23)CCC4)ccc1N1CCCC1=O 32871936 AVDMZUPYDCJHKL-UHFFFAOYSA-N 380.473 4.059 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccccc1SCC(F)(F)F 32891677 RGOUHRSUHBJVNI-UHFFFAOYSA-N 396.390 4.278 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1O)N1CCC(CCc2ccccc2)CC1 32881992 GNCQJWIXWIQONM-UHFFFAOYSA-N 378.394 4.291 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc21 8959342 CEFGNBWLAYSTAC-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB COc1ccc(CCN2CCOc3nc4cc(C)c(C)cc4cc3C2)cc1OC 57718935 VNMARCNVZUKNPG-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1Cl 32911962 SUVZWWOGEUMABR-UHFFFAOYSA-N 375.753 4.125 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C 2778118 YJSNQDXTPHOWQD-GHMZBOCLSA-N 378.261 4.244 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c1 21839235 ROTOZWRINVHMEU-ZDUSSCGKSA-N 381.388 4.223 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1 33005303 JTSALYUHQUKCNB-AWEZNQCLSA-N 377.893 4.484 0 40 GIAB COc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1Cc1ccccc1 16274720 HLJRROZUJNJQOG-UHFFFAOYSA-N 377.469 4.176 0 40 GIAB CC(C)CN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccccc2s1 7979361 MHJMEVPWFGIKFO-UHFFFAOYSA-N 388.514 4.003 0 40 GIAB COc1cccc([C@@H]2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)c1 8024909 MMDUKHUCZCKNKT-GOSISDBHSA-N 398.260 4.239 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cccc(-c2ccc(=O)[nH]n2)c1 58142816 GQWZVJXOMUYUSF-VMPITWQZSA-N 386.238 4.396 0 40 GIAB CC(C)N(C(=O)CN1C[C@H](C)O[C@H](C)C1)c1ccc(Nc2ccccc2)cc1 12546713 YSPZYKYNJOMJHT-KDURUIRLSA-N 381.520 4.281 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)coc2c1C 24042142 DXBUJKMRNSFGBG-UHFFFAOYSA-N 380.835 4.465 0 40 GIAB Cc1nn(C)c2ncc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)cc12 24148451 CIUBXLGQBQUANG-NRFANRHFSA-N 385.423 4.058 0 40 GIAB Cc1ccc([C@H](NC(=O)CNCCOc2ccccc2F)c2cccs2)cc1 16695457 SMUGCHKCFUUDFY-QFIPXVFZSA-N 398.503 4.070 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccc(C)cc1)C2 100425863 QDEBEFCYJZTPLT-FGZHOGPDSA-N 378.516 4.319 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](CC)Oc2cccc(C)c2)cc1OC 20104686 FVDMUMAEMDENDV-HXUWFJFHSA-N 385.504 4.309 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H](C)NC(c2ccccc2)c2ccccc2)c1 57449351 LZEZOGLVKMNPGG-QGZVFWFLSA-N 390.483 4.410 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)c1nc2ccccc2s1 26966112 ZLYARYKBMHBOAV-GOSISDBHSA-N 377.469 4.223 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccccn2)c(C(F)(F)F)c1)c1ccoc1 44583917 WPBTYKPPWRTJNJ-UHFFFAOYSA-N 375.306 4.198 0 40 GIAB COc1ccccc1CC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 12799046 IQISPHMIMFFAPA-UHFFFAOYSA-N 383.517 4.196 0 40 GIAB Cc1cnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)s1 36354538 JKTWWWREYGEOJO-QZTJIDSGSA-N 377.469 4.001 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(Cl)sc1Cl 10900964 RRQVXNGJGQKOSW-UHFFFAOYSA-N 385.316 4.164 0 40 GIAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCc3sccc3C2)c1 36446794 KUEYEZWBDDTODE-OAQYLSRUSA-N 378.497 4.495 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccccc2O)[C@H]1c1ccccc1OC 22699108 NQHSDLWJSQFQJT-HTAPYJJXSA-N 396.487 4.119 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CC(C)C 3450758 SVYOSJMJGZRVNG-MRXNPFEDSA-N 395.528 4.480 0 40 GIAB Clc1ccc(Cn2nc(Br)nc2Br)c(Cl)c1 8296481 GUGPIZVVCBNHCT-UHFFFAOYSA-N 385.874 4.158 0 40 GIAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccccc1OCC(F)(F)F 12925918 FDNISTLJXLFYRQ-UHFFFAOYSA-N 389.377 4.385 0 40 GIAB O=C(Nc1ccccc1F)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 3661503 NPFCLWNROKUZGW-HNNXBMFYSA-N 376.693 4.288 0 40 GIAB C[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(Br)o2)CC1 13010160 NARIDPGFSBKRBJ-GFCCVEGCSA-N 397.700 4.215 0 40 GIAB COc1cc(-c2nnc(SCc3nc4ccccc4o3)o2)cc(OC)c1OC 8395673 LOTMHISAAOBMDJ-UHFFFAOYSA-N 399.428 4.196 0 40 GIAB CCN(C[C@H]1CCOC1)C(=O)c1[nH]c2ccc(Br)cc2c1Cl 64320350 VIEBZGJFHRNCIM-SNVBAGLBSA-N 385.689 4.082 0 40 GIAB Cc1ccc(CN2CCC[C@@H](c3nc4ccc(N5CCCC5)cn4n3)C2)s1 306140745 VCYDAHJYOXLVIX-QGZVFWFLSA-N 381.549 4.079 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)c1 6276213 PYLPLDWEHAYSSM-UHFFFAOYSA-N 388.452 4.325 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1csc(-c2cccs2)n1 39983203 WLIZTZUNABGIPI-UHFFFAOYSA-N 386.498 4.305 0 40 GIAB COc1cc(C)c(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1OC 14108387 LZFZIASGTKBEEI-UHFFFAOYSA-N 386.451 4.302 0 40 GIAB O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1 5454207 SHUKUJCXECGUAL-UHFFFAOYSA-N 393.430 4.376 0 40 GIAB COc1cc(CNc2ncn[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1 5432795 GFVOIYPVVMCKQB-UHFFFAOYSA-N 379.247 4.311 0 40 GIAB CCN(CC)C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br 5715037 XXJASKNHKIDKTP-UHFFFAOYSA-N 380.330 4.053 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)Cc3cccc(C(F)(F)F)c3)o2)cc1 6934761 XFPLHLXMVOUCGO-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB Cc1ccc(F)c(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c1 67299341 KZEUIQPJMFGOLG-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB COc1cccc(-c2cc3c(N4CCN(c5ccccc5C)CC4)nccn3n2)c1 67284939 ZNUDWEXXCFRXDY-UHFFFAOYSA-N 399.498 4.040 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N1c2ccccc2C[C@@H]1C 7235763 OUYBTFJJDVDLKJ-KBPBESRZSA-N 396.491 4.080 0 40 GIAB O=C(CCCCCn1cnc2ccccc2c1=O)Nc1nc2ccccc2s1 8969977 XCZKDHKMKXROQJ-UHFFFAOYSA-N 392.484 4.205 0 40 GIAB C[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccccc1Cl 9049923 CGESCIGYEOCDCI-LLVKDONJSA-N 389.864 4.062 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(N3CCCC3=O)cc2)cc1 9366462 ZBYKNVWVIUBURP-NRFANRHFSA-N 378.472 4.189 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cccnc2S3)cc1 96223370 KIXGANBJCMCPHE-UHFFFAOYSA-N 377.425 4.059 0 40 GIAB Cc1cccc(Cn2cc(Br)c(NC(=O)NC3CCCCC3)n2)c1 27917309 QNPVPWHLTGAARR-UHFFFAOYSA-N 391.313 4.457 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2cccc(C)c2)no1 95482366 LNKPGBVIHSMTRS-INIZCTEOSA-N 385.851 4.172 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306127944 GLJKZCURVJTIRD-NRFANRHFSA-N 397.482 4.120 0 40 GIAB CCOC(=O)CC1(C(F)(F)C(F)(F)C(F)(F)Cl)Oc2ccccc2O1 3847613 KHWSIPVVUDDCEI-UHFFFAOYSA-N 392.679 4.210 0 40 GIAB biogenic c1ccc(-c2cnc3c(c2)[C@@H](NC2CC2)n2nc(-c4cccnc4)nc2S3)cc1 72396308 CJGUOVOAPNKZNW-FQEVSTJZSA-N 398.495 4.166 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCc3nc4ccccc4nc3C)o2)c1 36832805 MEHVLPIEPZASLY-UHFFFAOYSA-N 394.456 4.298 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1C 30325675 HHDCHWDCGONZBN-UHFFFAOYSA-N 383.872 4.149 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 224088832 NFOBLHIYDJXPCH-UHFFFAOYSA-N 380.532 4.344 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCC1(c2ccccc2)CCOCC1 224467332 DPTKUBRDMOFINV-LJQANCHMSA-N 387.907 4.362 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccccc1 224089691 RMQLCQQHLLFCAF-UHFFFAOYSA-N 390.439 4.485 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1 225640684 ICWBBYYBIKLBAN-UHFFFAOYSA-N 376.541 4.331 0 40 GIAB OCc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 226317963 SKROEZXDHMAHQX-UHFFFAOYSA-N 385.588 4.245 0 40 GIAB CC[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223021265 LCOSPDDNYOBMHJ-LJQANCHMSA-N 383.488 4.472 0 40 GIAB CCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OCC 225808027 WLSKODHMQZUMEE-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 225967610 RXAAUIREMPJXRM-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB Cc1ccc(C)c(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)c1 225771859 FNNXILZUMLDHKE-UHFFFAOYSA-N 383.561 4.263 0 40 GIAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 42035318 KTMRBIYQXZXOHQ-UHFFFAOYSA-N 381.457 4.054 0 40 GIAB O=C(NC[C@H](O)c1csc2ccccc12)c1ccccc1Br 225693520 DHAAEUOAXIHDEI-HNNXBMFYSA-N 376.275 4.127 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)CCc1nc(-c2cccc(Cl)c2)no1 225809715 PGIQELPJHNXRJX-HNNXBMFYSA-N 383.879 4.460 0 40 GIAB O=C(c1ccc[nH]1)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1 96242450 XMOYBDBWHUUEJE-UHFFFAOYSA-N 377.532 4.195 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C=C2 95480125 VBKNFWPWQPAUSY-UHFFFAOYSA-N 393.361 4.158 0 40 GIAB COc1ccc2onc(CC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)c2c1 580418586 QCHRDEPEWNWOJA-IBGZPJMESA-N 390.443 4.009 0 40 GIAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc3[nH]cnc3c2)CC1 257249902 JKFBYUMZYUVNNV-QFIPXVFZSA-N 383.467 4.152 0 40 GIAB CCN(C(=O)c1c[nH]nc1C1CCN(C(=O)CC(C)(C)C)CC1)c1ccccc1 257265539 LZBPQGJWYKOGOP-UHFFFAOYSA-N 396.535 4.219 0 40 GIAB Cc1cnc([C@H](C)NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)o1 654523400 VLVOHSVTOMRLCN-AWEZNQCLSA-N 377.435 4.377 0 40 GIAB CCc1c(-c2ccc(Br)cc2)n[nH]c1NC(=O)[C@@H]1CC[C@@H](OC)C1 668608691 SEVKIJUWSNTLFX-TZMCWYRMSA-N 392.297 4.155 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2cnn(-c3cccc(C)c3)c2C)C2CC2)cn1 626595639 JZTRWIFNGYOCLM-NRFANRHFSA-N 391.475 4.166 0 40 GIAB COc1ccc(C(=O)NCC(=O)Nc2ccccc2Oc2cccc(C)c2)cc1 13006125 PXIPFQBTXUIBSU-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 14004457 YDOXLGCMQXPVQU-SFHVURJKSA-N 388.467 4.065 0 40 GIAB COc1c(Br)cc(Cl)cc1NC(=O)c1ccc(NC(C)=O)cc1 14555026 RGEQJHMLGZZSQV-UHFFFAOYSA-N 397.656 4.322 0 40 GIAB N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)NC[C@H]1CCCO1 16437546 DUHAVQBZCVQWCG-BRADTZPFSA-N 391.254 4.456 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)Cc3cccs3)CC2)C1 19019957 OHHIEHGYSGKFPK-UHFFFAOYSA-N 384.545 4.302 0 40 GIAB CCN1CCC[C@H]1CN(Cc1cccnc1)Cc1cnn(C2CCCCC2)c1 19527196 NMRCFIOMKNYVKO-QHCPKHFHSA-N 381.568 4.270 0 40 GIAB CCOc1cc2c(cc1CN1C[C@@H]3[C@@H](CC[C@@]3(O)c3ccc(C)cn3)C1)CCC2 19532504 PXYWXDLNPZHXGJ-HOKHCIIBSA-N 392.543 4.007 0 40 GIAB COc1ccccc1-c1ccc(CN2CCCC[C@@H]3[C@H]2CCN3C(C)=O)cc1 19712522 VNZDMCNUDQBWJC-DHIUTWEWSA-N 378.516 4.338 0 40 GIAB COc1ccc(C)cc1-n1cc(C(=O)Nc2c(C)cc(C)nc2Cl)ccc1=O 156855541 RAVLEUXTNUWHAU-UHFFFAOYSA-N 397.862 4.072 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N(C)Cc1ccc2c(c1)OCO2 25321188 GWCUPFDPQWTOOK-UHFFFAOYSA-N 384.819 4.304 0 40 GIAB CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 5136590 MJFIJEFGRVJXNB-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1OC 9164853 AQTBQFYGEHPLIA-UHFFFAOYSA-N 396.487 4.281 0 40 GIAB Cc1ccc(-c2noc(CCn3nc(-c4cccc(Cl)c4)ccc3=O)n2)cc1 33309675 CLFASGMPKFFZIV-UHFFFAOYSA-N 392.846 4.165 0 40 GIAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 703895 SWUGQCYVEFAPQT-OAQYLSRUSA-N 398.418 4.337 0 40 GIAB O=C(Nc1ccccc1Br)c1cc2cc(Cl)ccc2oc1=O 845995 IEHUBPFRPBIRJM-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc(C(=O)Oc2ccc(C(=S)N3CCCCC3)cc2OC)cc1 885685 POFRHUYFTZBIIJ-UHFFFAOYSA-N 385.485 4.084 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1 1360250 KQBHBIDMCKXBNT-AWEZNQCLSA-N 399.397 4.043 0 40 GIAB COc1cccc(-c2nnnn2-c2cc(OC(C)C)c(Cl)cc2Cl)c1 1392328 MAESOLGCJQUYAT-UHFFFAOYSA-N 379.247 4.432 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC)n(Cc4ccccc4)c(=O)c23)CO1 2334321 JPXYHOBNHQMQME-FQEVSTJZSA-N 386.542 4.470 0 40 GIAB COc1ccccc1[C@@H]1SCCN1S(=O)(=O)c1cccc2ccccc12 2647492 DFRADBHLOWMZHL-FQEVSTJZSA-N 385.510 4.285 0 40 GIAB O=C(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1Cl 2794578 OKHPCMRXCGYDIP-UHFFFAOYSA-N 380.757 4.251 0 40 GIAB O=C(NC(Nc1cccnc1Cl)(C(F)(F)F)C(F)(F)F)c1ccccc1 3670757 CXXDLZNKZRCFHO-UHFFFAOYSA-N 397.706 4.398 0 40 GIAB CCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CCC[C@H](C)C1 4017180 UWLKPEOLZZUAON-DKICVRJWSA-N 386.492 4.225 0 40 GIAB Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1 4540697 KJZGPOQWOVXNSL-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(O)c1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1Cl 4675250 QPAOIWZZEXSWJA-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1 4734056 PEVNLTIIBDRACB-UHFFFAOYSA-N 376.416 4.429 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1 4814652 RPOPJPOTKLODAQ-JTQLQIEISA-N 393.925 4.194 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1 4838228 CBDGHIIXJLUZIB-UHFFFAOYSA-N 376.532 4.060 0 40 GIAB COc1ccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1 5147308 VILRXQIGZIXDHC-UHFFFAOYSA-N 381.432 4.392 0 40 GIAB CCOc1ccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)o2)cc1 5170216 IGKMZIPPYYIGGO-LBPRGKRZSA-N 394.456 4.225 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2ncnc3sc4c(c23)CCC4)[C@@H]1C 5212779 UTVGMOZNWCSKQH-YRGRVCCFSA-N 375.563 4.213 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1csc(-c2ccc(F)cc2)n1 5308665 XQJDTJKQHDJCBI-KRXBUXKQSA-N 397.427 4.477 0 40 GIAB CC(C)c1ccccc1OCC(=O)Nc1ccc(I)cc1 5414195 NZMCZILJEJLWBW-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 5689709 UJPPDVOFZMGMJA-UHFFFAOYSA-N 397.862 4.392 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COC(=O)Cc1ccc(Cl)cc1 5960403 CJFFHKSZHSHQGP-UHFFFAOYSA-N 396.668 4.135 0 40 GIAB Cc1c(C=O)c2ccccc2n1Cc1ccc(I)cc1 5986555 GDBBEGVKGVHZQW-UHFFFAOYSA-N 375.209 4.415 0 40 GIAB Brc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2 6446102 UXBQOKPGFLELCU-UHFFFAOYSA-N 377.245 4.278 0 40 GIAB CCc1ccccc1OCC(=O)N[C@H](CCSC)c1nc2ccccc2[nH]1 6504450 ZGMZZLDLWYDXQJ-GOSISDBHSA-N 383.517 4.115 0 40 GIAB Cc1c(O)ccc2c(CSc3nnc(C)n3Cc3ccccc3)cc(=O)oc12 6531751 RUMBKYXDWIKTCG-UHFFFAOYSA-N 393.468 4.048 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 6560054 OUCGZVKRUWQOFJ-CQSZACIVSA-N 380.444 4.265 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cc(Cl)ccc1-n1cncn1 6647289 CJGMKJGCKMBQAR-UHFFFAOYSA-N 395.875 4.225 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 6831608 IBTANRQYKPOFLN-UHFFFAOYSA-N 398.506 4.370 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 7236659 WETPATMVDOBUSO-UHFFFAOYSA-N 397.287 4.421 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)c(C)c1 7471724 CHWPVXXYQFSMRY-SFHVURJKSA-N 392.480 4.456 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)O)o1 7603777 IQFGRYRSSSRCLU-ZDLGFXPLSA-N 393.424 4.047 0 40 GIAB O=C(CSc1nnc2ccccn12)NCc1ccc(-c2ccc(Cl)cc2)o1 7737190 OPBRIPOGEYYNIP-UHFFFAOYSA-N 398.875 4.051 0 40 GIAB CCCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 7842612 DDXLGZHVVORLFT-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB COc1ccccc1C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 7853033 QIRGWBZLULLXBA-UHFFFAOYSA-N 396.493 4.386 0 40 GIAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)NC1CC1 7952760 DOBJZPKABGUIMW-BQYQJAHWSA-N 384.694 4.492 0 40 GIAB COc1ccc(Cc2nnc3sc(COc4ccccc4Cl)nn23)cc1 8392961 OMLRFNRTKYSXJM-UHFFFAOYSA-N 386.864 4.018 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 8488603 VTLWUAIUBXTPLN-WMLDXEAASA-N 378.925 4.367 0 40 GIAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 8705135 KMDIYIYLBFYEOW-CQSZACIVSA-N 394.924 4.286 0 40 GIAB CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2cccc(Br)c2)C1=O 9548486 DSWGGNIKYWFFEX-IBGZPJMESA-N 387.277 4.197 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2cccc(C)c2)c(Cl)c1Cl 10110736 KZQRWRWFPOYWCO-UHFFFAOYSA-N 388.316 4.222 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc3ccccc3n2)N2CCCCC2)cc1 10217073 YZDGGQCMRLXBNF-QHCPKHFHSA-N 389.499 4.200 0 40 GIAB C[C@@H]1Cc2cc(C(=O)c3cc4cc(Cl)ccc4o3)ccc2N1S(C)(=O)=O 11164094 INNJXMPEAIUDBQ-LLVKDONJSA-N 389.860 4.028 0 40 GIAB Cc1[nH]c2c(C(=O)N3CCC[C@@](O)(c4ccc(F)cc4)CC3)cccc2c1C 12251743 UKOFIHNKRMYNTP-QHCPKHFHSA-N 380.463 4.438 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)OCc3coc(-c4cccs4)n3)CC2=O)cc1 12760042 DHXKRGHDFPHGSW-HNNXBMFYSA-N 396.468 4.062 0 40 GIAB O=C([C@H](NCc1ccccc1CN1CCCC1)c1ccccc1)N1CCCCC1 12903716 LDJZGMLORUPDSM-XMMPIXPASA-N 391.559 4.126 0 40 GIAB COc1ccc(CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 13003233 XYNWAKKEHTXYIL-UHFFFAOYSA-N 389.377 4.138 0 40 GIAB Fc1ccc(-n2ncc(-c3nnnn3-c3ccccc3)c2-c2ccccc2)cc1 16491908 WFETVOKQQPOPNG-UHFFFAOYSA-N 382.402 4.321 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1 18136306 BUNVWOREYAEPSB-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1cccc(F)c1)CN2Cc1ccc(F)c(F)c1 19712328 KSZBKNQOXRKWIN-WEYGHZABSA-N 388.433 4.131 0 40 GIAB Cn1c([C@H]2CCCN(C(=O)C(C)(C)c3cccc(F)c3)C2)nc2ccccc21 19718517 WFEXVMNIZBMLFI-INIZCTEOSA-N 379.479 4.396 0 40 GIAB Cc1nc([C@H]2CCN(C3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753198 XPVGGVANSCSHTQ-HNNXBMFYSA-N 384.911 4.423 0 40 GIAB Cc1ccc(Cn2nc(C)c(CN[C@H]3CCN(Cc4ccccc4)C3)c2C)cc1 21841507 DUPLHFHHKNUOTC-DEOSSOPVSA-N 388.559 4.221 0 40 GIAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OC 22074399 CVBUKWXEELPRNM-UHFFFAOYSA-N 379.884 4.097 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1oc2c(F)cccc2c1C)N1CCCC1 22680060 SMMPOGGECPVJRY-LJQANCHMSA-N 396.462 4.456 0 40 GIAB Cc1cccc(NC(=O)C[C@H]2C(=O)N(C3CCCC3)c3nc4ccccc4n32)c1 23382337 LBLMSEIHOAKFOK-FQEVSTJZSA-N 388.471 4.204 0 40 GIAB Cc1ccc2nc(COc3ccc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cn2c1 24969082 CMOQMKJNHPFLDF-ROUUACIJSA-N 377.488 4.340 0 40 GIAB COP(=O)(OC)[C@@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 26962855 FRZOXQYMIDRPRJ-SNVBAGLBSA-N 395.006 4.252 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2=O)c1 27319077 OQIREXJXFHHVJA-UZLBHIALSA-N 388.467 4.079 0 40 GIAB CN(C)CCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 27789029 JJQPVCIHPDGTPP-INIZCTEOSA-N 396.922 4.162 0 40 GIAB CCc1ccc2oc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)cc(=O)c2c1 27989433 WKZWPHVNLXJURW-INIZCTEOSA-N 397.496 4.238 0 40 GIAB COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O 28641139 UOGBJRPKRSUJRU-QGZVFWFLSA-N 395.927 4.077 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2cccc(OC)c2)c1[C@@H]1C(=O)Nc2ccc(F)cc21 32071873 WKWHZYALFBEKCV-GOSISDBHSA-N 394.402 4.008 0 40 GIAB COc1cccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C)c1 32609754 PYCKTILSOOOKEW-RTWAWAEBSA-N 375.472 4.299 0 40 GIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2OC)c1 35289808 AJBGLZVZKVIXCU-SEJPIABJSA-N 394.515 4.019 0 40 GIAB COCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)c1cccnc1 35290180 GAUJRAJRXZOBBB-UHFFFAOYSA-N 383.879 4.189 0 40 GIAB Cc1ccccc1NC(=O)c1c(C)oc2ncn(Cc3ccc(F)cc3)c(=O)c12 35672715 HGCQDBGWGJMFDT-UHFFFAOYSA-N 391.402 4.046 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Oc1cccc2ccccc12 35682885 SEFPYJFYKHNNPZ-FQEVSTJZSA-N 376.456 4.261 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(O)c(Cl)c1)CC(O)=N2 36358556 AZAMGWBNGDGKSE-JTQLQIEISA-N 390.230 4.107 0 40 GIAB O=C(CCc1cccc(Cl)c1Cl)Nc1cccc(N2CCNC2=O)c1 40121311 BFFYSJBKMCKYCE-UHFFFAOYSA-N 378.259 4.094 0 40 GIAB Cc1cc2nc(-c3cc(-n4cnnc4)ccc3O)oc2c(Br)c1C 45920595 VNGITDUSUQTUQD-UHFFFAOYSA-N 385.221 4.160 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)CCc2c[nH]c3ccccc23)cc1OC 48355171 LTQBGJZRGUKRKF-UHFFFAOYSA-N 386.879 4.478 0 40 GIAB O=C(Nc1cc(NS(=O)(=O)c2ccccc2)ccc1F)C1CCCCC1 48355613 IEUJJSPAFRIYNR-UHFFFAOYSA-N 376.453 4.145 0 40 GIAB CC(C)(C)NCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 51412478 ZEBPNPKDDFLJMO-UHFFFAOYSA-N 399.922 4.146 0 40 GIAB Cc1n[nH]c(C(=O)N(C)C(c2ccccc2)c2ccccc2)c1Br 53331342 PMKQYERYIZYABO-UHFFFAOYSA-N 384.277 4.342 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O 57427487 QJQXPWFPFICDEO-UHFFFAOYSA-N 375.472 4.037 0 40 GIAB CCCC[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2cccc(C)c2C)CC1 57669734 MCTOHFHZXFENAJ-FQEVSTJZSA-N 384.572 4.098 0 40 GIAB COc1ccc(C(=O)c2c(NC(=O)c3cc(C)no3)sc3c2CCCC3)cc1 61055735 LJISAKRGOXXSAE-UHFFFAOYSA-N 396.468 4.415 0 40 GIAB Cc1ccccc1-c1nc(Cn2ccn3nc(-c4ccccc4)cc3c2=O)c(C)o1 64977475 MSDVDKOAZNHXMP-UHFFFAOYSA-N 396.450 4.483 0 40 GIAB C[C@H](NC(=O)Nc1cccc2cccnc12)c1cccc(N2CCOC2=O)c1 65829722 RKCHMSZESLKSMI-AWEZNQCLSA-N 376.416 4.074 0 40 GIAB Cc1ccc(CNC(=O)CSc2nccn3nc(-c4cccs4)cc23)cc1 67290079 DFORFSCSOMHPGJ-UHFFFAOYSA-N 394.525 4.175 0 40 GIAB O=C(Nc1cccc(F)c1F)N[C@H]1CCCc2c1cnn2Cc1ccccc1 67681683 IUOWAERRKLMSJB-KRWDZBQOSA-N 382.414 4.409 0 40 GIAB COc1cccc(-c2noc([C@H](C)NC(=O)Cc3ccc(CC(C)C)cc3)n2)c1 72303548 SYPRMNGPRNZUJH-INIZCTEOSA-N 393.487 4.364 0 40 GIAB COc1ccc(CCC(=O)N[C@H](C)c2ccc(-n3nc(C)cc3C)cc2)cc1F 78879196 VTVRPWDOCCHQCM-QGZVFWFLSA-N 395.478 4.447 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CC[C@@]2(O)CCCC[C@@H]2C1 95482699 HKKOHKIBUNIMIX-VLIAUNLRSA-N 390.936 4.160 0 40 GIAB Cn1cc([C@@H](O)CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc21 96096467 UECHDUMYHMMSOG-NRFANRHFSA-N 396.918 4.493 0 40 GIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(N(C)C)cc3)C[C@@H]2C(C)(C)C)cc1 97105880 IXRRPSROGVBQJG-OAQYLSRUSA-N 399.560 4.274 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2F)C3)cc1 100424983 XMHFJSZNDGBRAG-OALUTQOASA-N 382.479 4.150 0 40 GIAB Fc1cccc(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 100789385 SFZKSMYOHLQJPL-DEPWHIHDSA-N 385.552 4.418 0 40 GIAB biogenic CCOCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(Cl)ccc21 100873371 NPVZLYZRWWILEJ-XDOYNYLZSA-N 388.920 4.453 0 40 GIAB C[C@H](NC(=O)CCCCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]2CC[C@@H]1C2 102233555 MRLNRUXQOYGTBZ-ZIINTYDKSA-N 388.596 4.429 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2ccc(F)cc2)C[C@H](c2ccccc2O)C1 102609796 LNAJKDNDZXPAAL-RNODOKPDSA-N 376.391 4.188 0 40 GIAB C[C@@H](NC(=O)Cn1ccnc1-c1ccccn1)c1ccc(Cl)cc1Cl 103919356 NPSSIIYHZVCIMQ-GFCCVEGCSA-N 375.259 4.129 0 40 GIAB C[C@]12C[C@H]([C@H](O)C(F)(F)F)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118917778 HTYHKJJOVXZDHV-KLASQZKRSA-N 388.470 4.108 0 40 GIAB CN1CCN(Cc2ccc3oc(-c4cccc(Br)c4)nc3c2)CC1 216840597 KELQYUFPOHSXCS-UHFFFAOYSA-N 386.293 4.005 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCc1ccc(OC)c(OC)c1 219375998 PEYPIRGCZVJNBC-IBGZPJMESA-N 385.504 4.227 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1ccc(C)cc1C 219539281 FEHRANBQEMUCRP-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(C)cc2)CC1 219855240 VACBIMGRKIXDNB-GOSISDBHSA-N 393.531 4.378 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 222673032 CAJGXCCNHARMBO-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223084555 MQVAHGSSHJARJU-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 223224151 XSNDVWZNBATZLS-OAQYLSRUSA-N 396.531 4.096 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1C 224972896 ZGYYUTDMHQRPEN-QHCPKHFHSA-N 394.559 4.160 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H]1COc2ccccc2O1 225267991 KQMRATYCZKNGBG-RDTXWAMCSA-N 377.893 4.167 0 40 GIAB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 225702541 MLPDUGUYJOSABO-QFIPXVFZSA-N 390.524 4.002 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3ccccn3)CCCC2)c1 225861910 PXGNVGSBCDEENL-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB CNc1nc(-c2ccc(OC)c(NC(=O)c3c(OC)cccc3OC)c2)cs1 226093428 YYIXHTGRHJHVRU-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB CCCCCC(=O)NC(=S)Nc1cc(-c2ccc(C(=O)O)o2)ccc1OC 226351089 FQLRPJUDPCSFFP-UHFFFAOYSA-N 390.461 4.047 0 40 GIAB CCCc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)n(C)n1 257208168 BLAHEASFZBXCKU-HXUWFJFHSA-N 392.503 4.319 0 40 GIAB Cc1ccc(CN2C[C@H]3c4cc(-c5ccoc5)ccc4S(=O)(=O)[C@H]3C2)s1 306125551 CTTNPNRUQVOXTO-ICSRJNTNSA-N 385.510 4.072 0 40 GIAB Cc1ccsc1CN1CCC[C@@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306141337 VSMHMZXSNJPWPD-QGZVFWFLSA-N 381.549 4.079 0 40 GIAB CCOc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 408619009 FNRPTOQFFOOYMB-JFJDKTSWSA-N 385.463 4.480 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)C[C@@H](c1ccsc1)n1cccc1)CC2 524734071 STMYQGIGFBTSTM-OALUTQOASA-N 396.512 4.350 0 40 GIAB CC(C)c1nc(C2CCN(C(=O)c3c(Cl)c4ccccc4n3C)CC2)no1 585085922 XEECINVEGNPYLL-UHFFFAOYSA-N 386.883 4.358 0 40 GIAB O=C(NC[C@H](c1ccco1)c1cccs1)c1cncc(Br)c1 585147737 VSEFNVUYFWCHFZ-CYBMUJFWSA-N 377.263 4.061 0 40 GIAB CC1(C)CN(c2ncnc3cc(Br)sc23)[C@@H]1c1ccncc1 651353227 ZAYCVZAREVWGRL-CQSZACIVSA-N 375.295 4.436 0 40 GIAB CN(CC1=CCCOC1)C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F 665436421 DFRFBWIQGXFNMS-UHFFFAOYSA-N 378.778 4.092 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@@H]1C=C[C@H](CO)C1 673939357 JHIRVNICQONZHU-KBXCAEBGSA-N 396.437 4.099 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)N[C@H](c1cccs1)C1CCOCC1 1565522915 BNXJESYCNGFEGZ-INIZCTEOSA-N 387.530 4.201 0 40 GIAB O=C1O[C@@]2(CCCN(Cc3cscn3)CC2)CN1c1ccc(Cl)cc1 1615192640 ZSKPQSHRMNXFMF-GOSISDBHSA-N 377.897 4.178 0 40 GIAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(F)c(F)c3F)c(N)c12 809807 MFGJIAQRKHTGPZ-UHFFFAOYSA-N 381.379 4.003 0 40 GIAB COc1ccc(C(=O)/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1 823863 CQRNQYVNGBWREE-ZNTNEXAZSA-N 387.464 4.351 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccccc2Cl)NC(=O)N1 862495 QHEKEHBZIOTIQN-MRXNPFEDSA-N 376.243 4.260 0 40 GIAB Cc1cccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)c1 956127 VKNFDGKPIUXINO-UHFFFAOYSA-N 393.439 4.285 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccccc3[nH]2)CC1 1327252 QEISRAZUNJDTNC-UHFFFAOYSA-N 391.496 4.284 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)no1 2400386 CMFNALKWVTVUDY-SFHVURJKSA-N 392.798 4.493 0 40 GIAB O=c1c2c(nc(SCc3cccc(F)c3)n1-c1ccc(F)cc1)CCS2 2459501 OVRFPXWKIXNTFT-UHFFFAOYSA-N 388.464 4.451 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 2625260 AACMKQQMTDJFRT-HNNXBMFYSA-N 378.501 4.114 0 40 GIAB O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)NC1CCCCC1 2806685 LZYWUCDSHWDVNW-UHFFFAOYSA-N 393.459 4.286 0 40 GIAB COc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc(OC)c1OC 3218463 UUDIANQHGYMPMH-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 3272238 XPQROLWHYOAERN-DHZHZOJOSA-N 397.902 4.378 0 40 GIAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2 3288435 ATUVXZFPMYBZEN-DLBZAZTESA-N 394.515 4.308 0 40 GIAB CN(C)CCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1 4085197 ZZJOTYVKOBLDMI-FMIVXFBMSA-N 390.886 4.139 0 40 GIAB COc1ccc(-c2c(C)c3cc(OCC(=O)OC(C)C)ccc3oc2=O)cc1 4340594 FUAGHDBKMIWMDQ-UHFFFAOYSA-N 382.412 4.107 0 40 GIAB biogenic NC(=O)c1sc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c2c1N 4620227 LVCQFSMCQBCHBW-UHFFFAOYSA-N 395.450 4.464 0 40 GIAB COc1cc(-c2nc(S)c3c(n2)Oc2ccccc2C3)cc(OC)c1OC 6008436 NUMCGWKZWCMNPP-UHFFFAOYSA-N 382.441 4.155 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCCOc2ccccc2F)n1 6009406 IGKQWDQTSPNWDD-UHFFFAOYSA-N 379.844 4.444 0 40 GIAB Cc1nnc(S/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)O)[nH]1 6588210 JKDJVYXLVRKDIN-BOPFTXTBSA-N 376.441 4.479 0 40 GIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 6815639 GFQKYFWPBURYRX-RUDMXATFSA-N 376.378 4.194 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1 6922905 GLAQOMCYEWZNRV-UHFFFAOYSA-N 385.470 4.294 0 40 GIAB O=C1c2ccccc2N[C@H](c2cc(Cl)c3c(c2)OCO3)N1Cc1ccco1 7113066 GFKFHZRSQKABSY-IBGZPJMESA-N 382.803 4.428 0 40 GIAB CCSc1nnc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)s1 7779173 MDRMXXSAPUVDGK-UHFFFAOYSA-N 395.362 4.391 0 40 GIAB COc1ccc2cc(COC(=O)c3c(OC)cccc3OC)c(Cl)nc2c1 7985145 XXFFHOSOCYJTHG-UHFFFAOYSA-N 387.819 4.271 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(Br)s2)N1C[C@@H]1CCCO1 8163148 CTCSDCSIZYTDMQ-MEDUHNTESA-N 393.306 4.256 0 40 GIAB O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1c(Cl)cccc1Cl 8456539 DTGSBJODWRUQLH-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB CCC(=O)N1CCCc2cc(NC(=O)c3cccc(Br)c3)ccc21 9569247 AAKWHFIVPLMDBP-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 9914941 NDHBFPFMAZOZSB-UHFFFAOYSA-N 390.263 4.325 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(C)n2C2CC2)o1 10109583 PJXJMNHKYARORK-UHFFFAOYSA-N 394.460 4.227 0 40 GIAB Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1NS(=O)(=O)c1ccccc1 10330673 XIMYNYFRZSFQDT-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C)cc1 10359498 LPVKPWFHBIJLKF-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB CC(C)n1ncc2cc(NC(=O)CCc3ncc(-c4ccccc4F)o3)cnc21 10763987 DYULGVKYPKJUKT-UHFFFAOYSA-N 393.422 4.378 0 40 GIAB CN(CCc1ccccn1)c1ncc(-c2ncc[nH]2)c(-c2ccc(Cl)cc2)n1 12221355 DCCOVNDYPPHKAB-UHFFFAOYSA-N 390.878 4.261 0 40 GIAB Nc1c(C(=O)Nc2ccccc2C(=O)O)sc2nc(-c3ccccc3)ccc12 12249673 XEFQFAUHSPCHBY-UHFFFAOYSA-N 389.436 4.496 0 40 GIAB COc1ccc(OCCCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1 12510857 RAQZNOPAGDCXHM-UHFFFAOYSA-N 383.473 4.320 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(-n4cccn4)nc3)c12 12526853 PEFDSNPYBYSFKY-UHFFFAOYSA-N 396.410 4.031 0 40 GIAB COC(=O)c1ccc(C)c(N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12610147 ZQQYPZGBHAWFMQ-KRWDZBQOSA-N 395.503 4.211 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2cccc(NC(C)=O)c2)ccc1OC(F)F 12804815 SPGPJFSLZCTXCK-CSKARUKUSA-N 390.386 4.297 0 40 GIAB COc1cc(NC(=O)c2sc(-c3ccsc3)nc2C)cc(OC)c1OC 12999824 HMANPEIGOZZHLN-UHFFFAOYSA-N 390.486 4.458 0 40 GIAB CCCCNc1nnc(SCC(=O)N(Cc2ccccc2F)C2CC2)s1 13022827 UAERVLUWINJGOE-UHFFFAOYSA-N 394.541 4.173 0 40 GIAB O=C(CSc1nc2ccccc2c2nc(-c3cccnc3)nn12)c1ccccc1 13640162 JNHXXCGYLVVRGF-UHFFFAOYSA-N 397.463 4.315 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)c12 14184376 SJJHDPASBDZYED-MRXNPFEDSA-N 396.491 4.260 0 40 GIAB CSCC[C@H](NC(=O)Cc1cccc2ccccc12)c1nnc2ccccn12 14187034 KXXPZRGQQNTRKK-IBGZPJMESA-N 390.512 4.036 0 40 GIAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)NC1CCCCCC1 14241854 HTNHYDXTDJHPEI-KRWDZBQOSA-N 386.439 4.275 0 40 GIAB COc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 15353165 SNTSPCSKQQSBKN-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)COc3cccc4ccccc34)c2C(N)=O)C1 16004394 PXKQZXYJFYPNTG-ZDUSSCGKSA-N 394.496 4.143 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21 17247835 SGQQCWJVFIWBEN-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N1CCCC[C@H]2NCC[C@H](c3ccccc3)[C@H]21 19373910 GTXWQRKQMWYKQV-GZGNHOFSSA-N 387.527 4.237 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19498661 TYTBFSVCYGXDQV-VWLOTQADSA-N 392.543 4.440 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 24828818 HXCWIYHMOFODGH-UHFFFAOYSA-N 383.879 4.310 0 40 GIAB C[C@H]1CCN(C(=O)CN(C)Cc2ccc(F)cc2F)c2ccccc2S1 24960026 OOSKFGRFOHJROI-AWEZNQCLSA-N 376.472 4.314 0 40 GIAB COC(=O)c1sccc1NC(=O)N1CCC(c2nc3ccccc3o2)CC1 25125902 YDACVNYCJBGCQD-UHFFFAOYSA-N 385.445 4.087 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1 25759185 COFWHLYQVPLXRQ-UHFFFAOYSA-N 375.494 4.148 0 40 GIAB NC(=O)Nc1cccc(C(=O)Nc2cccc(COc3cccc(F)c3)c2)c1 26009591 VRICUEWWBJDDDX-UHFFFAOYSA-N 379.391 4.148 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3F)c2)o1 28306357 LVHFAZKDOHERCO-UHFFFAOYSA-N 394.406 4.111 0 40 GIAB Cc1ccc(-n2c(SCCN3CCOC3=O)nnc2-c2ccccc2)cc1C 29327473 SQHZJUMSRBLXMI-UHFFFAOYSA-N 394.500 4.095 0 40 GIAB COc1ccc2c(ccn2CC(=O)N[C@H](C)CCc2c[nH]c3ccccc23)c1 30819536 HOQJRIVFXWXKDW-MRXNPFEDSA-N 375.472 4.269 0 40 GIAB O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Cl)c(Cl)c1 32093674 WQXQZVLIBYBYJH-HNNXBMFYSA-N 392.242 4.112 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2c(C)c(-c3ccc(F)cc3)nn21 32094261 NKKNTIFDRBRYDE-MRXNPFEDSA-N 394.406 4.178 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1ccc(Cl)c(Cl)c1)CC3 33371769 YXFWIJRCWJHEIU-XFFZJAGNSA-N 387.222 4.346 0 40 GIAB Cc1sc2ncc(C(=O)Nc3ccccc3Oc3ccccc3)c(=O)n2c1C 35373134 CHBUZWSJIRPDKK-UHFFFAOYSA-N 391.452 4.417 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1cccc2ncccc12 37143509 BMAGCMXDEPWSFR-ZDUSSCGKSA-N 375.457 4.139 0 40 GIAB COc1ccc(-c2noc(CCCc3nc(-c4ccc(F)cc4)no3)n2)cc1 41154652 CGNPMKWVYCCCRO-UHFFFAOYSA-N 380.379 4.110 0 40 GIAB COc1c(Cl)cc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1Cl 48265104 QJXWYANYHFQZEL-INIZCTEOSA-N 390.270 4.255 0 40 GIAB CC(C)NC(=O)Nc1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1 53017915 KMJHPFSWJBMMPE-UHFFFAOYSA-N 379.382 4.165 0 40 GIAB Oc1nc(-c2cnccn2)nc2cc(-c3ccc(Br)cc3)sc12 54753900 RDMNOVGFICNISL-UHFFFAOYSA-N 385.246 4.283 0 40 GIAB CCN(Cc1ccc(Br)s1)C(=O)c1cc(C)nc2onc(C)c12 54867572 VHXZQFJUKIGKHC-UHFFFAOYSA-N 394.294 4.326 0 40 GIAB CCOc1ccc(-c2noc(-c3cn(CC)c4ccc(C)cc4c3=O)n2)cc1 57354781 BDZDZYWMKVYCKH-UHFFFAOYSA-N 375.428 4.446 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc(OC(F)F)c2)N1Cc1cccnc1 57771276 ZSTDWLSFOTYIAK-LJQANCHMSA-N 381.382 4.450 0 40 GIAB C[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)CC=CCN1Cc1ccc(F)c(F)c1 57776471 DWTQTSHIIBRXHY-BEFAXECRSA-N 388.433 4.187 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2ccco2)[nH]c1=O)c1ccc(Cl)c(Cl)c1 58054439 HNLGSJMWHOFOCH-JTQLQIEISA-N 377.227 4.433 0 40 GIAB O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N1CCc2ccccc21 58160605 YRBUJUPBBLGMCN-IBGZPJMESA-N 377.513 4.413 0 40 GIAB CN(C)C(=O)c1ccc2c(c1)CCCN2Cc1nnc(-c2ccccc2Cl)o1 65540895 SIYZWHOHVBFCOB-UHFFFAOYSA-N 396.878 4.045 0 40 GIAB O=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)Cc1cccc2ccccc12 65584862 BQOWQKIPJJZLAU-FQEVSTJZSA-N 394.471 4.062 0 40 GIAB O=C(O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1 72265540 IBAIQZODUZLBDA-SFHVURJKSA-N 388.452 4.247 0 40 GIAB Cc1ccc(OCCN2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1 72352188 WLOAPJYLSMPTGU-INIZCTEOSA-N 380.513 4.177 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC(c2cncc(-c3cccc(F)c3)n2)CC1 72359634 KNLSQIRWXLYCRW-UHFFFAOYSA-N 393.437 4.371 0 40 GIAB Cc1ccc(-c2csc3ncnc(N(C)C4CCS(=O)CC4)c23)cc1C 78990314 XZPJWZCHTZNSKQ-UHFFFAOYSA-N 385.558 4.322 0 40 GIAB Cc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c(C)o1 84081514 HKLJTUKOICHYCS-FQEVSTJZSA-N 375.428 4.192 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 89688842 GAMYHEWGMYWYGL-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(Br)c(F)c2)ccc1Cl 95067913 ZOGUPWTUNCIQLG-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(c1ccc(Cl)cc1O)N1CCCN(Cc2ccc(Cl)cc2)CC1 95469950 MQFLNAOPPXXHJU-UHFFFAOYSA-N 379.287 4.047 0 40 GIAB C[C@H](CC(=O)N1CCC[C@@H](CCC(=O)O)C1)c1ccccc1Br 95992040 SLPKPKACCHVCMK-KGLIPLIRSA-N 382.298 4.046 0 40 GIAB Fc1cc(CN2CCC[C@H](c3nnc4ccccn34)C2)cc(C(F)(F)F)c1 97032575 GTWNQXNBJVXEPZ-AWEZNQCLSA-N 378.373 4.267 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H](C)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c1 97141092 BQZYCSZDBNSNBU-GDIGMMSISA-N 386.467 4.096 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1 100251745 XXQKEIOQSLYDIE-QKKBWIMNSA-N 382.533 4.394 0 40 GIAB O=C(CCc1cccc(F)c1)N1CC[C@@H]2[C@@H](CCCN2Cc2ccccc2)C1 107365153 ZYUSPPWJCOHYAU-JTHBVZDNSA-N 380.507 4.271 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1cc(C)ccc1C 219078354 SNCIUQWDIDTXTE-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)CCc1ccc3c(c1)OCCO3)CC(C)(C)O2 222645089 LBUSZEISMZZPQO-GOSISDBHSA-N 381.472 4.117 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 223047596 MZDTYKZBCXBAHA-UXHICEINSA-N 384.549 4.007 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223639420 PSIYCGQTAZGRSN-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)COc1ccc2c(c1)CCCC2 223734782 CUYGEORGEFCOBI-UHFFFAOYSA-N 381.516 4.437 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)C(C)C 224254967 YLGABEABXJAZRJ-CQSZACIVSA-N 392.546 4.043 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)CSCc2ccc(Cl)cc2F)cc1 224865251 YPICAZVMJKVUEE-CYBMUJFWSA-N 397.899 4.305 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225010930 PPQDMRKUEHBJDG-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225702927 BLTPWVBGNXBOGL-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCCCc2ccccc2)n1 225966314 CRIONQFZWDHJGO-CALCHBBNSA-N 397.592 4.187 0 40 GIAB COc1cc(C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981179 QKFDLHFTZVDYET-UHFFFAOYSA-N 390.940 4.245 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 263588948 AJQRAPNIKHYNJX-VKXLTBOYSA-N 390.564 4.398 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccccc1Cl 408628584 VDDIJEBEXYJJRR-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB COc1ccc2ccc(OC)c(/C=C3\NC(=O)N(C4CCCCC4)C3=O)c2c1 409087510 CUDXIWXYUHVRJG-UYRXBGFRSA-N 380.444 4.082 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)c1 409241269 SPLWAWKQEGSONB-VIZOYTHASA-N 377.227 4.100 0 40 GIAB C[C@@]1(O)CCN(Cc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 514288883 CSLNAJFOWGBPAD-QNWVGRARSA-N 398.572 4.121 0 40 GIAB biogenic,in-vitro O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CCC(c2cc(C3CCNCC3)[nH]n2)CC1 584171845 ILBOVVUPXSIDPT-IOMROCGXSA-N 398.595 4.189 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C[C@@H]2C)C1 622821773 RGZLGAHPYLQUHA-DFQSSKMNSA-N 392.499 4.160 0 40 GIAB CC(C)(C)n1cc(CS(=O)(=O)c2ccc(Br)c(Cl)c2)cn1 656556273 FZKXWVMSTJXTTG-UHFFFAOYSA-N 391.718 4.028 0 40 GIAB Cc1ccc(C(=O)Nc2nnn(-c3ccc(F)cc3)c2C)cc1Br 1623481481 AMTICLUUUJJRMO-UHFFFAOYSA-N 389.228 4.038 0 40 GIAB CC1(C)CCc2ccccc2[C@H](NC(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)C1 1663949733 LTNQNBQIQGMRJL-HXUWFJFHSA-N 390.487 4.492 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)c3csc(-c4ccccc4)n3)s2)cn1 1889291915 LMWHVSHFRIAMCW-UHFFFAOYSA-N 394.525 4.245 0 40 GIAB O=C(OCc1ccccc1OC(F)F)C(O)(c1ccccc1)c1ccccc1 36712438 TYAZZRBHBSDTAV-UHFFFAOYSA-N 384.378 4.267 0 40 GIAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCCCCC1 918396 FZXJKKFQWCCUIB-WFASDCNBSA-N 382.386 4.153 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc3nc(C(F)(F)F)sc3c2)cc1 20726150 UZGWBYVFYZPIFY-UHFFFAOYSA-N 380.347 4.354 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)no2)cc1 32624240 JCJPOEHTNSOLRR-HNNXBMFYSA-N 381.432 4.158 0 40 GIAB O=C(CSc1nncs1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 21334989 BWELZSZATSJNTE-MRXNPFEDSA-N 375.906 4.189 0 40 GIAB c1ccc2c(CCNC3(c4nnnn4C4CCCCC4)CCCC3)c[nH]c2c1 6062610 FITDOJFOJUKKOO-UHFFFAOYSA-N 378.524 4.261 0 40 GIAB Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1NS(=O)(=O)c1ccccc1 10330679 XIMYNYFRZSFQDT-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB Cc1ccc(C)c(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 8369855 IEEMMTZLYFBNLN-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)n1 100738846 UWDLHUOPYJLNLQ-WOVMCDHWSA-N 393.516 4.007 0 40 GIAB O=C(c1cc2c(nc3sccn32)s1)N1CCC[C@H]1c1nc2ccccc2[nH]1 53601427 NXMSXIASYQSRBZ-ZDUSSCGKSA-N 393.497 4.464 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccnn1Cc1ccccc1Cl 23080674 QVRSGHKHJDGAAX-SOFGYWHQSA-N 395.846 4.008 0 40 GIAB FC(F)(F)c1cnc(-n2ncnc2-c2ccccc2-n2ccnc2)c(Cl)c1 3134662 RAQBQGYILCPWBP-UHFFFAOYSA-N 390.756 4.187 0 40 GIAB Cc1cc(Cl)cc(C)c1OCC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 12550608 QXTHDMANYRZHOT-INIZCTEOSA-N 383.879 4.399 0 40 GIAB Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCC[C@H]1C1CCCCC1 55600392 BWEMAPNZUBOVRZ-NRFANRHFSA-N 381.520 4.056 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1 57472374 GYUSHBLOBRNMKI-UHFFFAOYSA-N 381.501 4.007 0 40 GIAB O=C(OC1CCCCCCC1)c1ccc(Cl)c(N2CCCS2(=O)=O)c1 58051607 XNZCXLOJTSAZKA-UHFFFAOYSA-N 385.913 4.150 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009682 VWMUCXLGYCKXIQ-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CCN(CC)C(=O)[C@@H](c1ccccc1)N(C)Cc1cc(OC)c(OC)cc1C 58169938 GGSKSOVONYQIPJ-JOCHJYFZSA-N 384.520 4.054 0 40 GIAB C[C@H]1C(=O)N(Cc2csc(COc3ccccc3)n2)C(=O)N1c1ccccc1 58369036 TZTLSXNBQWDWFL-HNNXBMFYSA-N 393.468 4.079 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1 3398155 WLRZMTOAAWCPPB-UHFFFAOYSA-N 378.359 4.059 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)cc1 28287021 LOVHCNZYJWJEFC-ZDUSSCGKSA-N 392.411 4.094 0 40 GIAB CCOc1ccc([C@@H]2C[C@@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1 2395992 NYEOYMYOFJILAF-HOTGVXAUSA-N 387.846 4.198 0 40 GIAB C[C@@H](NC(=O)NCc1ccnc(OCC(F)(F)F)c1)c1ccccc1Cl 59037499 KPRQVQGSVLXMAJ-LLVKDONJSA-N 387.789 4.237 0 40 GIAB COc1cc(CNC(=O)c2csc(-c3ccc(C)cc3)n2)cc(OC)c1OC 12782253 GBROGUBVBUQXLG-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB CC(C)Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4ccccc43)CC2)cc1 48287991 OOVIQVFDVGJOIM-UHFFFAOYSA-N 392.499 4.345 0 40 GIAB O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(F)c(F)c1 12878992 GXTQKKJPRZPWKJ-QGZVFWFLSA-N 383.416 4.233 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 3497230 UAQSKTHKCUCNQJ-LJQANCHMSA-N 390.439 4.001 0 40 GIAB COc1cc(CNC(=O)C[C@H](C)c2ccccc2)ccc1OCc1ccncc1 48446762 BNLLWSVOCKBMML-SFHVURJKSA-N 390.483 4.479 0 40 GIAB COc1ccc(C(=O)NCC(=O)Nc2ccccc2Oc2ccc(C)cc2)cc1 12916465 XAYBBIMZJQGHIV-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 8429139 IIICWONQNWPKLG-KRWDZBQOSA-N 397.283 4.095 0 40 GIAB O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)oc1N1CCCC1 39404176 CPFQDPCLTIBWKT-UHFFFAOYSA-N 390.411 4.053 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)c2ccccc2S1 6100130 SWHUEEYHUVYIQC-CYBMUJFWSA-N 398.513 4.141 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9049193 YGUPGALPIVDFCZ-MRXNPFEDSA-N 381.863 4.312 0 40 GIAB O=C(COc1c(F)c(F)c(F)c(F)c1F)N1CCC(Cc2ccccc2)CC1 6529394 CZXBZULMNKOCQN-UHFFFAOYSA-N 399.359 4.242 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(Br)cc2)c1 5555735 QSEMABRXGIJPFM-UHFFFAOYSA-N 393.306 4.068 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H]1CCc2ccccc21 14683043 BLIFNTSWCQDPKH-DHIUTWEWSA-N 384.479 4.352 0 40 GIAB COCCNc1nnc(SCc2csc(Nc3ccc(C)cc3)n2)s1 5643919 ZVAHJICOJDCQAA-UHFFFAOYSA-N 393.563 4.397 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 6737139 ZIMXNGYZMUSLOU-UHFFFAOYSA-N 386.908 4.081 0 40 GIAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 6880672 QMNNGOVGDBTWOT-RYUDHWBXSA-N 381.272 4.330 0 40 GIAB CN1CCN(c2ccccc2NC(=O)c2cccc(Oc3ccccc3)c2)CC1 7105727 TXNZSQHMDROUHZ-UHFFFAOYSA-N 387.483 4.483 0 40 GIAB CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@@H]1C 7182635 LQVRAHWBXSRTEY-YRBFXIGRSA-N 387.549 4.010 0 40 GIAB CC(=O)N[C@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(C)C 15593540 ZOHKHGRYGCKQFY-IBGZPJMESA-N 381.501 4.371 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccs1)N1c2ccccc2NC(=O)C12CCCC2 8937100 QUERBRVKZGMMMA-GOSISDBHSA-N 395.528 4.183 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 8058143 HJQMAEPKHXMNOH-UHFFFAOYSA-N 386.300 4.355 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccn2)cc1C 8073194 ZRTGNIBUSGWYPP-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB C[C@H](C(=O)N(c1nccs1)C1CCCCC1)N(C)Cc1cccc(F)c1 97001031 JHOCAHYTKDWZGA-OAHLLOKOSA-N 375.513 4.468 0 40 GIAB CC(C)c1sc(Br)nc1C(=O)N1CCO[C@@H](c2ccccc2)C1 95474347 OBXLLWCNFYKIND-CYBMUJFWSA-N 395.322 4.243 0 40 GIAB CCCCOc1ccc(C(=O)/N=c2\sccn2CC(=O)c2ccccc2)cc1 409198380 FFWIFHVYJIOELC-FCQUAONHSA-N 394.496 4.353 0 40 GIAB O=C(Nc1nc[nH]n1)c1cc(-c2cccc(Br)c2)nc2ccccc12 26262617 MHMMGLBLUCWSJD-UHFFFAOYSA-N 394.232 4.035 0 40 GIAB C[C@H](Oc1ccccc1Br)C(=O)Nc1cc(-c2ccccc2)n[nH]1 32501696 ORHDQZISTPSUHG-LBPRGKRZSA-N 386.249 4.245 0 40 GIAB O=C(CC1CCCCC1)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1 72335430 JINUJHXOLBDEMQ-UHFFFAOYSA-N 399.560 4.181 0 40 GIAB CCSc1nnc(NC(=O)C2(c3cc(-c4cccs4)on3)CC2)s1 56919024 AJOSXVKAPPVJSD-UHFFFAOYSA-N 378.504 4.037 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccccc2F)n1)N1CCCCCC1 33325280 BPEXEMYEYNLCHB-UHFFFAOYSA-N 395.434 4.324 0 40 GIAB COc1ccc(Oc2ncccc2NC(=O)NCCCN2CCCCCC2)cc1 61552944 KXWMRRAQNAFLSD-UHFFFAOYSA-N 398.507 4.270 0 40 GIAB COc1ccc(C(SC[C@@H](N)CO)(c2ccccc2)c2ccccc2)cc1 72113400 WKYHDWRETJHQFE-NRFANRHFSA-N 379.525 4.040 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 72354879 TVZBMKLKFKXXJX-HNNXBMFYSA-N 399.907 4.121 0 40 GIAB Cc1c([C@H]2OCC[C@@H]2c2nc(-c3cc(F)cc(C(F)(F)F)c3)no2)cnn1C 567574269 MYXUSDMNUVLZDL-ZFWWWQNUSA-N 396.344 4.182 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cc(-c3nc4ccccc4s3)ccc2C)C1 45886758 XGIQLEUJSBBFOE-OAHLLOKOSA-N 380.469 4.188 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2C)c1 224113796 FUHVURXRFXETPC-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225497790 IJLXEJSRPAKOGY-LJQANCHMSA-N 398.572 4.419 0 40 GIAB COc1ccc2cc(C(=O)NCc3ccc(Cl)cc3Cl)c(=O)oc2c1 226042597 UDJYYTZMZJDHIB-UHFFFAOYSA-N 378.211 4.038 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl 222496933 YPBUILAHONJNGL-UHFFFAOYSA-N 394.924 4.420 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cc(Br)ccc2Cl)C1 225072888 PCJNNYMEFZMSAV-CHWSQXEVSA-N 387.749 4.200 0 40 GIAB CCOc1ccc(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Cl)cc1 227152592 REVSWFLNTGYGDE-AWEZNQCLSA-N 385.851 4.330 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(F)cc2)cc1C(C)C 225814153 QMRLYIMMCCEYLN-UHFFFAOYSA-N 379.497 4.177 0 40 GIAB O=C(N[C@]1(C(=O)O)CC12CCCC2)OCC1c2ccccc2-c2ccccc21 256050787 GMWZZNJUPJMDKO-QHCPKHFHSA-N 377.440 4.313 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257255368 KHEGDUFODOMICB-OAHLLOKOSA-N 376.884 4.050 0 40 GIAB O=C(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2cccc(F)c2)CC1 257321910 WDUPIBCCOZINMH-UHFFFAOYSA-N 390.886 4.077 0 40 GIAB O=C(c1ccnc(Cc2ccccc2)c1)N1CC[C@H](c2ncn3ccsc23)C1 257334299 YFHNBWPGNQZODN-SFHVURJKSA-N 388.496 4.011 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 260764045 JNWRIHCYUUOHAJ-FPKLCTGRSA-N 380.513 4.132 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCC[C@H](C)C1 260816734 PBHMGWBUHIJJRX-SFYKDHMMSA-N 388.552 4.331 0 40 GIAB CCn1c(CN2C[C@H](c3ccccc3C)C[C@H]2C)nc2cc(C(=O)O)ccc21 652422186 RNPPGMVNVCTEFO-SJLPKXTDSA-N 377.488 4.441 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1C 90607755 NBCOHIZPUODTQB-UHFFFAOYSA-N 387.436 4.134 0 40 GIAB CC(C)c1ccc(CN2CCc3oc(C(=O)N4CCC[C@@H](C)C4)nc3C2)cc1 585111808 HFTYASDWFIYOOL-QGZVFWFLSA-N 381.520 4.228 0 40 GIAB CCc1nnc(NC(=O)N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)s1 67252697 LTJJXOZDAUFIHT-GFCCVEGCSA-N 387.292 4.013 0 40 GIAB Oc1cccc(CNC[C@@](O)(c2ccccc2Cl)C(F)(F)F)c1Cl 1651714926 QUNVTXCSKLSBTR-OAHLLOKOSA-N 380.193 4.239 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccccc3)cc2)cc1 11233788 JVIQCLZCMXQFGO-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB O=C(O)CC1CCN(c2cc(C(F)(F)F)c3cn(C4CCCC4)nc3n2)CC1 12398936 FRTBZKZSZDYXME-UHFFFAOYSA-N 396.413 4.256 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3cc(C)[nH]c3C)nnc2N2CCCC2)cc1 12550904 NXAMXLGQCJYKQW-UHFFFAOYSA-N 395.532 4.096 0 40 GIAB CC(C)Oc1cccc(CCCNS(=O)(=O)Cc2cccc(Cl)c2)c1 13670655 QXVLXJWXNDUIAC-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716781 WFBNCBLFJJXALV-FQEVSTJZSA-N 394.581 4.077 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)o1 19564825 BLGGQZOABRPLNT-UHFFFAOYSA-N 390.390 4.093 0 40 GIAB COc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2)ccc1-n1nc(C)cc1C 19655153 AXNTWURYRCBQAI-HNNXBMFYSA-N 383.423 4.043 0 40 GIAB COc1cc(C)ccc1CN1CCC(c2ccc(-c3cnn(C)c3)cn2)CC1 19688091 AICPKJHMKCVVCI-UHFFFAOYSA-N 376.504 4.179 0 40 GIAB CC(=O)Nc1ccc(CN2CCC[C@@H]2c2cc(-c3cncnc3)cc(C)n2)cc1 19691049 DGLGMSYSCOBRRX-HSZRJFAPSA-N 387.487 4.143 0 40 GIAB COc1ccc(Br)cc1CCC(=O)N1[C@H]2CC[C@H]1CC(SC)C2 206759309 MFZSBACTCJJIHC-GJZGRUSLSA-N 398.366 4.275 0 40 GIAB Cc1ccc([C@H](C)C(=O)N2CCC(c3nnsc3-c3cc(C)no3)CC2)cc1 12224112 CSYHQGUMSRCFOY-HNNXBMFYSA-N 396.516 4.320 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(OC)c(F)c3)cs2)c1 6541087 RDYZKQWYNMRCFN-UHFFFAOYSA-N 388.420 4.227 0 40 GIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCc3sccc3C2)c1 10989585 ZBFOUMPFAQFNGQ-UHFFFAOYSA-N 383.542 4.228 0 40 GIAB NC(=O)c1ccc(CN(C(=O)c2cc3c(s2)CCCCCC3)C2CC2)cc1 29264974 JNYIZDTXHUTPPQ-UHFFFAOYSA-N 382.529 4.311 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1 5108320 MJHMFHVJQHNAQY-UHFFFAOYSA-N 392.933 4.293 0 40 GIAB CCOC(=O)CCC(=O)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12 4162534 DLLZMCIYDRLCCS-UHFFFAOYSA-N 398.390 4.106 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21 6792843 FUQGLXRPUZJTFA-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccccc2OC(F)F)c1 40047704 QKINFYMJJWXFCR-INIZCTEOSA-N 377.387 4.283 0 40 GIAB CCC[C@H](C)N(C)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 30270052 MUZMYGSRQOFRMN-KRWDZBQOSA-N 384.520 4.030 0 40 GIAB CCn1cc(C(=O)c2cc(Cl)ccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 8217138 VPEYAHLQZRLILZ-UHFFFAOYSA-N 393.830 4.002 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COc3ncnc4ccccc34)c2)cs1 8229638 VHEBLYQBPVTEAX-UHFFFAOYSA-N 376.441 4.079 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl 781473 MWSZUKAKMYRTLW-UHFFFAOYSA-N 386.908 4.273 0 40 GIAB Fc1ccc(-c2nc3ccc(Br)cn3c2NC[C@H]2CCCO2)cc1 904212 WSCXWBLZDGCYKX-OAHLLOKOSA-N 390.256 4.494 0 40 GIAB CSc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 32100923 GHTPNMJJJSDJKE-CYBMUJFWSA-N 385.880 4.470 0 40 GIAB Cc1ccc(C)c(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3c(Cl)cccc32)c1 20745881 IDLGVRJIYUULPF-NRFANRHFSA-N 392.846 4.372 0 40 GIAB CSc1ccc(C(=O)CCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 32678822 UMOURKRGWVCGAO-AWEZNQCLSA-N 385.485 4.020 0 40 GIAB CCCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 4161408 QUMHATKVQUKWKI-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB O=C(Nc1nc(-c2cccs2)cs1)c1cccnc1OCC(F)(F)F 32796784 FJZJFBKGYDXJHH-UHFFFAOYSA-N 385.392 4.460 0 40 GIAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 32760897 BSNFJDBRTOTBTQ-XLIONFOSSA-N 396.556 4.428 0 40 GIAB CCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)S/C1=N/c1ccc(OC)cc1 6954454 PGZCQWYLBVDJAC-HNPUNDFXSA-N 396.468 4.090 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@@H]2CCCC[C@@H]21 7692149 SNRZSZVXLQIWQC-LPHOPBHVSA-N 396.560 4.418 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)c1nn(-c2ccccc2)c2c1CCC2 32869149 JNOLYUYIPPWVGX-UHFFFAOYSA-N 383.854 4.426 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCCSCc1cccc(Cl)c1 8041018 XWFLVMYDPFMLBG-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1C 10274170 WCQFYOZLMQFTCQ-UHFFFAOYSA-N 393.468 4.119 0 40 GIAB CCOC(=O)C1CCN([C@@H](c2ccncc2)c2c(C)[nH]c3ccccc23)CC1 54218304 OLJQTDMEIJYSTB-QFIPXVFZSA-N 377.488 4.236 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccccc4F)CC3)cs2)cc1 17844738 SADKQLACESOPAZ-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)c1 8344359 KGPCRJQZSYTMCI-SJORKVTESA-N 385.533 4.012 0 40 GIAB O=C(NC1CCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 780537 CBWKPQCDPQJMCY-QHCPKHFHSA-N 394.540 4.176 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 724391 ZNZVRHZIKPLRKR-UHFFFAOYSA-N 389.908 4.451 0 40 GIAB CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)cc2)cc1 845568 PEYHUFRECKGKPN-SFHVURJKSA-N 385.851 4.005 0 40 GIAB COc1ccccc1CNC(=O)CSCc1ccccc1Br 20238178 ZGKSKXYARCVVES-UHFFFAOYSA-N 380.307 4.007 0 40 GIAB C[C@@H]1CCCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)C1 902233 ZPQISEWTSJLVPF-LLVKDONJSA-N 385.411 4.106 0 40 GIAB CCCCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1C 27823731 BITKPHDQUSDPLO-UHFFFAOYSA-N 396.597 4.070 0 40 GIAB O=C1CCCN1c1ccc(CNc2ccc(-c3nc4ccccc4[nH]3)cn2)cc1 12560251 DNYVFLUPMIPVBU-UHFFFAOYSA-N 383.455 4.364 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(F)ccc1C 23552477 IEJODZBYIFLCOX-UHFFFAOYSA-N 384.480 4.067 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)c2cnn(Cc3ccccc3)c2)C2CC2)o1 27276702 GJQVIPNUCQVKRZ-IERDGZPVSA-N 375.472 4.453 0 40 GIAB CCn1nc(C)c(CN(C)C(=O)c2ccc(COc3ccc(F)cc3)o2)c1C 28236944 PPYHQXUNMYYJIA-UHFFFAOYSA-N 385.439 4.103 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Cl)cc3Cl)ccc12 2150009 SJHDEZKOBJGBSM-UHFFFAOYSA-N 378.211 4.426 0 40 GIAB biogenic O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccco1 2211585 PDZOPNOUVNYLJH-LJQANCHMSA-N 393.345 4.410 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3314594 OPUSSUUNCVKLMN-UHFFFAOYSA-N 381.863 4.337 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(Cl)c1Cl 3314645 UMNVIGUBYDSCDG-UHFFFAOYSA-N 386.256 4.200 0 40 GIAB CCSc1nc(NCC(OC)OC)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2417959 QVSQJAJPNPQDQG-SFHVURJKSA-N 397.566 4.076 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1 2423380 CKLQWBPJRNEMAV-ROUUACIJSA-N 397.866 4.045 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1ncnc2ccccc12 11247466 URUSLRLFLURLCZ-KRWDZBQOSA-N 386.377 4.256 0 40 GIAB COC(=O)CCCCCNC(=O)CCCSc1nc2ccccc2s1 12783779 QJPDIJIXHVXFKW-UHFFFAOYSA-N 380.535 4.018 0 40 GIAB CSc1ncccc1C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 12755116 BBDIYOQDVKJCLK-QGZVFWFLSA-N 375.925 4.024 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)c2ccccc2C)cc1 12892190 KXVSXLAAVUEXJT-MRXNPFEDSA-N 380.517 4.492 0 40 GIAB Cc1noc([C@@H](C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)n1 12981345 SCNCCDUVCMSOLU-MRVPVSSYSA-N 388.449 4.335 0 40 GIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cc(Cl)cc(Cl)c1 12930334 XFPLWUYOJNXYBO-UHFFFAOYSA-N 390.270 4.349 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NC[C@@H](c1ccco1)N1CCCCC1 12975161 LGEWLFKICVZGBH-KRWDZBQOSA-N 396.409 4.021 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1C 13023938 FPMTVTYKDALSLI-ZHACJKMWSA-N 398.459 4.021 0 40 GIAB COc1ccc(CC[C@H](C)NC(=O)/C=C/c2ccc(-n3ccnc3)cc2)cc1 63704886 AKSJEMQPKCQDJE-MXHVWWQHSA-N 375.472 4.032 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1CCCO 5040385 CRZKVWLKIKAEOL-UHFFFAOYSA-N 395.311 4.378 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)COc1ccc2c(C)cc(=O)oc2c1 14188986 GLUJPAHYXSMRLR-KRWDZBQOSA-N 383.469 4.078 0 40 GIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N[C@H]1CCOc2ccccc21 14141356 MVNZWZOARHVUPE-FQEVSTJZSA-N 392.503 4.202 0 40 GIAB CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1 5485083 HPVOOKMRQIHYQG-LBPRGKRZSA-N 392.249 4.032 0 40 GIAB CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1 6618189 UOAHADZRUPWGEE-LBPRGKRZSA-N 392.249 4.032 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(C)cc2)C[C@H]1c1ccc(OC)cc1 4732731 SKVYOCIHLUQDIF-PMACEKPBSA-N 376.460 4.073 0 40 GIAB CC(C)CC(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 4723818 NWHYJBCBZQRNNJ-UHFFFAOYSA-N 399.445 4.467 0 40 GIAB CCc1ccc(-n2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)nn2)cc1 67262097 BJFOLWMXSVLVMQ-UHFFFAOYSA-N 375.259 4.067 0 40 GIAB CC(=O)Nc1ccc(C(=O)COc2ccc(Cl)cc2Br)cc1 7031754 OZJXGGGQFDHVLK-UHFFFAOYSA-N 382.641 4.323 0 40 GIAB C[C@H](NC(=O)CSc1nnc2ccccn12)c1ccc(-c2ccccc2)cc1 9126358 IQEQERASCOMBJG-INIZCTEOSA-N 388.496 4.366 0 40 GIAB O=C([C@@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1)N1CCCCC1 7149457 LRNBUUKMTMQFBU-SFHVURJKSA-N 378.501 4.318 0 40 GIAB COc1ccc(OCCCSc2nnc(-c3ccccc3OC)n2C)cc1 7151481 CUOAVPXESSUJEB-UHFFFAOYSA-N 385.489 4.061 0 40 GIAB Cc1cccn2cc(CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)nc12 7985555 PHKZOPWKXVUQRW-UHFFFAOYSA-N 395.459 4.177 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)CC2 7979394 YBZBIKXJODAZSB-QHCPKHFHSA-N 393.508 4.482 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8039956 AWTIGGIHVMUJMX-ZDUSSCGKSA-N 399.921 4.089 0 40 GIAB Cc1cccc(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 69055503 KZGGVMFXGWUMCL-OLZOCXBDSA-N 379.287 4.298 0 40 GIAB Brc1cc(CN2CCN(c3nc4ccccc4s3)CC2)cs1 84603637 LWPZOPCUMBZMLX-UHFFFAOYSA-N 394.363 4.443 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(F)cc3OC(F)F)cc2)n1 95961499 GGEGEDRLSIIIDB-UHFFFAOYSA-N 375.350 4.482 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C1CCCC1)C1CCCC1 95956774 FJFIGOOXBCCVAE-UHFFFAOYSA-N 379.504 4.386 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409107403 PLACRXLHCJYTPY-IAISJRAMSA-N 386.389 4.351 0 40 GIAB Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1 20120953 WHKCLFHZCJQUQG-HSZRJFAPSA-N 399.473 4.008 0 40 GIAB O=C(O)c1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 20143628 ZKZQFKFPIFTRPN-UHFFFAOYSA-N 385.375 4.411 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(C5CCC5)C4)nn3c2)c1OC 306139457 SXTUUMTZOXGVED-QGZVFWFLSA-N 392.503 4.145 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)[C@H](c1ccccc1)N1CCCCC1 35322706 CYWRYDDWRQZQPC-QFIPXVFZSA-N 392.478 4.236 0 40 GIAB CC(C)COC(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 408998653 NJDQNDBATNETRA-INIZCTEOSA-N 389.492 4.231 0 40 GIAB COc1ccc(CNC(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1OC 38671413 UOGHMYJHZJRRPP-UHFFFAOYSA-N 397.456 4.041 0 40 GIAB O=C(O)/C=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 33451801 UKFZCJAWAJXWMI-FNORWQNLSA-N 378.178 4.034 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225133687 NNHPHPOAQHYVSR-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2ccccc2CN2CCCC2)cc1 224800446 IUKHOAPKQQQAPY-QHCPKHFHSA-N 380.532 4.319 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)COc3ccc4c(c3)CCCC4)s2)cc1 224463416 MRJFYQPLMQLINS-UHFFFAOYSA-N 379.485 4.410 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cccc(F)c3)C2)c1 40143423 ALMGDSGUHCTFAI-MJGOQNOKSA-N 382.479 4.172 0 40 GIAB CCOc1ccccc1NC(=O)CCc1ncc(-c2ccc(OC)cc2OC)o1 224868919 DWMRDRHOGNGPDU-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CCCc1nnc(SCc2cncc(CSc3nnc(CCC)o3)c2)o1 581529584 LMUNXVMWDUWTRN-UHFFFAOYSA-N 391.522 4.337 0 40 GIAB CC(C)N1c2sc(-c3ccsc3)nc2C[C@H]1C(=O)N(C)Cc1ccccn1 96264477 WCPGGBYTTICXKN-KRWDZBQOSA-N 398.557 4.065 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 96957113 XNVRFUMUUJRZSF-UHFFFAOYSA-N 379.787 4.477 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)c2ccccc21)NC1CCC1 96052743 JLNQAFUTWRKYSQ-LJQANCHMSA-N 378.516 4.360 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@](O)(c1ccsc1)c1cccs1 253408057 XCBCTKPPHAWKBX-IBGZPJMESA-N 388.514 4.266 0 40 GIAB CC(C)(C)CN1CCO[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 257231532 GHDWYRIXIHZUDV-IBGZPJMESA-N 377.916 4.104 0 40 GIAB Cn1ccnc1CC1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CC1 257325666 WTWZRGNULGDPCA-UHFFFAOYSA-N 389.499 4.240 0 40 GIAB Cc1cc(Nc2ncccc2C)cc([C@H]2CN(C(=O)C3CCCCC3)CCO2)n1 257265112 LXJLSOLCIJAZHT-OAQYLSRUSA-N 394.519 4.317 0 40 GIAB O=C(Cc1ccc(N[C@H]2COC3(CCC3)C2)cc1)N1CCCc2ccccc21 657961503 ODKWLNCWCPMKLF-OAQYLSRUSA-N 376.500 4.332 0 40 GIAB Cc1cccc(-c2cc(Cl)ccc2NC(=O)N2CC[C@H](c3nc[nH]n3)C2)c1 514857891 AROLFWPGIOVPNK-HNNXBMFYSA-N 381.867 4.455 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13115399 IKPZRKFUVWQEBG-OKILXGFUSA-N 388.512 4.301 0 40 GIAB Cc1cccc(OCC(=O)Nc2cc(C)c(I)cc2C)c1 17080751 WDXGTORUWUZNKC-UHFFFAOYSA-N 395.240 4.234 0 40 GIAB CCn1nc2c(c1C(=O)N[C@@H](c1ccncc1)c1ccc(C)c(C)c1)CCCC2 19524105 ZWWPFGJLCIXUSR-QFIPXVFZSA-N 388.515 4.313 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 5405661 RQFZZJOJYBNPMC-LNLBBOMNSA-N 397.471 4.002 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCc2cccc(Cl)c2)cc1 26311085 ZZPZSKRKLLWBOB-OAHLLOKOSA-N 380.941 4.221 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1conc1-c1ccc(F)cc1 2037850108 XGSWKMGYVOFAAA-UHFFFAOYSA-N 393.462 4.397 0 40 GIAB COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)cc1 3582423 ZCJDMJZSMFTBJV-FQEVSTJZSA-N 381.476 4.438 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)c1OC 4120064 QWKXHQCNGNLPBQ-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1)Oc1ccccc1 4519448 KXRFIWLZHOXKTI-GOSISDBHSA-N 387.482 4.052 0 40 GIAB CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(F)cc3)sc2c1 5115146 URZKDTVJTGJXGC-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB CCOc1cccc2cc(-c3nnc(NC(=O)c4c(F)cccc4F)o3)oc12 9168527 QPEZITRXBAPSAV-UHFFFAOYSA-N 385.326 4.412 0 40 GIAB O=C(Cc1ccccc1)N(CCn1cccn1)c1nc2c(Cl)cccc2s1 23144783 DXNJIWCBYJKYLY-UHFFFAOYSA-N 396.903 4.422 0 40 GIAB Cc1ccccc1[C@H]1CCN(S(=O)(=O)c2c(F)cccc2F)CCS1 219303127 BYJJSBIHJVTJBW-QGZVFWFLSA-N 383.485 4.142 0 40 GIAB O=C(O)COc1ccc(NC(=O)c2ccccc2)cc1-c1nc2ccccc2o1 20157931 RHUSGHVLTYKMLE-UHFFFAOYSA-N 388.379 4.211 0 40 GIAB CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 5341809 QOLQPZHDHPSACN-SNVBAGLBSA-N 380.322 4.285 0 40 GIAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O 13579290 SNXBFZSDOQEGRE-PTNGSMBKSA-N 398.484 4.004 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1F)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 40070042 ZLQPGGBLLLWIHV-AWEZNQCLSA-N 377.481 4.065 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)N[C@H](COc1ccccc1F)c1ccccc1 40146027 IMSWOCYYROWZGU-MRXNPFEDSA-N 398.463 4.496 0 40 GIAB CCOc1ccccc1NC(=O)Nc1cccn(Cc2ccc(C)cc2)c1=O 1354102 SSMSUECVIBKIPP-UHFFFAOYSA-N 377.444 4.248 0 40 GIAB CCCCOc1ccccc1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 1777496 FSWRHZLYHOSZNR-FQEVSTJZSA-N 394.471 4.125 0 40 GIAB CC(C)CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2250221 WTFZYKUPPSDTQT-UHFFFAOYSA-N 378.432 4.011 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ccc(Br)cc1Cl)c1ccccc1 2636040 ARNAZASXQYUBMH-MRXNPFEDSA-N 395.684 4.309 0 40 GIAB O=C(C[C@@H]1SC(=O)N(c2ccccc2)C1=O)c1ccc(Br)cc1 2707681 IOVMOISGLFTUTQ-HNNXBMFYSA-N 390.258 4.291 0 40 GIAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1Cl 3250844 MQJFFCRUJXLFSC-KRWDZBQOSA-N 380.822 4.320 0 40 GIAB O[C@@H](CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1 3360644 ZVBOWQHDIGYEQB-FQEVSTJZSA-N 389.417 4.431 0 40 GIAB CCOc1cc(C(=O)CCC(=O)OCc2nc3ccccc3s2)ccc1O 3400566 LRCVBJHSTRRGNE-UHFFFAOYSA-N 385.441 4.107 0 40 GIAB Cc1cccc(CC(=O)NCCSc2ncc(-c3ccc(Cl)cc3)[nH]2)c1 4315816 PXDSUOSBUNQGRU-UHFFFAOYSA-N 385.920 4.490 0 40 GIAB Cc1ccc(-c2nc3scc(CCNC(=O)/C=C/c4ccccc4)n3n2)cc1 4374801 NQDKTZROHJFUDX-FMIVXFBMSA-N 388.496 4.138 0 40 GIAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCC(=O)O[C@H](C)CC[C@H]1CCCO1 4684170 WTKXGQXWHJXYJA-FGYAAKKASA-N 398.540 4.329 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 4704782 LSQUAFKVUPUBGO-LDADJPATSA-N 396.468 4.149 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 4932839 LQLXCRGVKQTLNG-UHFFFAOYSA-N 386.206 4.002 0 40 GIAB CC(C)C(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 5099668 UQHCQMDIQBBSHD-UHFFFAOYSA-N 398.937 4.138 0 40 GIAB Cc1cccc(OCC(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1 5137150 CAKBDUXBKZNYCE-UHFFFAOYSA-N 384.476 4.304 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1 5223217 FYHCITCWGNUUGL-UHFFFAOYSA-N 386.498 4.028 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1 5598798 YYMGLLHXRAMKJI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCn1c(-c2ccccc2)c(C(=O)CSc2nncn2C)c2ccccc21 5711369 FCOOCFWEESUTJR-UHFFFAOYSA-N 376.485 4.432 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)COc2cccc(Cl)c2)c(Cl)c1 5802116 XZYRBYCAMYQGQZ-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB Cc1ccc(C(=O)OCC(=O)c2ccccc2F)cc1NC(=O)c1ccco1 5994950 WNUPVNKAZSVENR-UHFFFAOYSA-N 381.359 4.019 0 40 GIAB O=C(Cc1ccccc1)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 6045517 GWJZILJLOOYZTA-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB COc1cc(CCC(=O)N(C)Cc2c(F)cccc2Cl)cc(OC)c1OC 6308799 WWNZKNSCIKFVMA-UHFFFAOYSA-N 395.858 4.096 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)Nc1ccc(N2CCOCC2)cc1 6789106 GZPWLYPMXODOJD-UHFFFAOYSA-N 385.514 4.269 0 40 GIAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 7033052 MOYDWYDTZFBTQR-JTQLQIEISA-N 398.242 4.195 0 40 GIAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(-c2ccccc2)cc1 7046802 RJZLZPAAZAXDMH-UHFFFAOYSA-N 376.456 4.002 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n(C2CCCC2)c1C 7178793 CKSMVXJOKQBAMA-HNNXBMFYSA-N 398.532 4.081 0 40 GIAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1 7262666 YCAPTEYQVGRNMR-MRXNPFEDSA-N 391.423 4.400 0 40 GIAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1Cl 7927211 FELIRBNNCWTAIC-INIZCTEOSA-N 378.925 4.330 0 40 GIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1 8168534 ADKHKUNDFCGRBA-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCSCc2cccc(Cl)c2)c(C)c1 8333587 KGHGHTOXEMKMMX-UHFFFAOYSA-N 383.966 4.477 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1Cl)C(=O)CCC(=O)O 8861907 CIRZOVNOHASADM-UHFFFAOYSA-N 397.862 4.016 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc2ccccc2s1 8880173 NBWICMHVBFQBBU-UHFFFAOYSA-N 397.887 4.454 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)c1 8935474 KOLJLXHBRIZCFH-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB COc1ccc2nc(C)cc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1 8937684 NIKULWZFFLVHNJ-UHFFFAOYSA-N 375.472 4.407 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2)N1c1ccc(N2CCOCC2)cc1 8991124 OANPMUPKXCNYBK-QHCPKHFHSA-N 385.467 4.294 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nc(-n3cccc3)sc2c1 8992649 ZSFPGEQZRLIALG-UHFFFAOYSA-N 377.425 4.111 0 40 GIAB CCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1-c1ccccc1 9264979 IIBCDWFHMKPKHV-UHFFFAOYSA-N 395.513 4.170 0 40 GIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(C)c(Cl)c1 10119829 SJMRFHAKPJVBJN-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB COc1ccc(SCCCC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1 10218006 NWQWNHCDOYYDSC-UHFFFAOYSA-N 384.457 4.051 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCCCOc1ccccc1 11080123 AWEMKTZQVPCKCQ-UHFFFAOYSA-N 399.878 4.298 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(OC)cc2)sc2cc(Br)ccc21 12180840 PMLZDOLLVRIJIH-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)[C@H]4C[C@@H]4C)CC3)cc2N1 12182624 GXOFLLAXKXJUKC-NZUILWFCSA-N 398.473 4.189 0 40 GIAB Cc1nn([C@H](C)CNCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)c(C)c1C 12187470 WPPBWPCEXYLUNP-CYBMUJFWSA-N 384.911 4.168 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4cccnc4C)C3)cc2c1C 12187903 AVUVRIXMPCNMRZ-SFHVURJKSA-N 375.472 4.275 0 40 GIAB Cc1ccc2c(C)c(CCC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c(=O)oc2c1 12556765 QHYRISXWNVTIIS-HNNXBMFYSA-N 389.455 4.096 0 40 GIAB CCn1ncc2c(C(=O)Nc3ccc(OC)cc3)cc(-c3cccs3)nc21 12619840 RUBLSZIYNJJONA-UHFFFAOYSA-N 378.457 4.441 0 40 GIAB CCOC(=O)[C@H]1CCCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1 13076287 GYOPGVTVUHNRBA-PGRDOPGGSA-N 390.483 4.367 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCSc1ccccc1 13677781 QGRSZRFUXQJEAF-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB COc1cc2c(cc1/C=C/C(=O)N(C)Cc1ccc(Cl)s1)O[C@@H](C)C2 14228745 CJSLIBAMVCPUFS-NTYUQYKDSA-N 377.893 4.405 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)c1 15349578 DLHPRSQCSQXHNR-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(Nc1cc(F)ccc1F)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 15657874 XKZMTFFNSZEREX-UHFFFAOYSA-N 383.398 4.044 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1C 16031270 UUKBHEFZYVRMRF-GOSISDBHSA-N 390.936 4.447 0 40 GIAB C[C@H]1CN(C(=O)CSc2nc3ccccc3nc2-c2ccccc2)C[C@H](C)O1 16609430 YFIDFBSAOVEHNW-HOTGVXAUSA-N 393.512 4.025 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1ccc(CN2CCCC2)cc1 17079442 OCOBTTYNYFHCND-UHFFFAOYSA-N 389.293 4.062 0 40 GIAB COc1cccc(CN2CC[C@@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)c1OC 19212118 JMBUWJLTNAQTGM-GOSISDBHSA-N 377.488 4.392 0 40 GIAB CC1CCN(C(=O)c2cc([C@@H]3CCCN(CCCc4ccccc4)C3)no2)CC1 19496732 UFZNIQLAMLXARI-OAQYLSRUSA-N 395.547 4.359 0 40 GIAB CN(Cc1c[nH]c2ccccc12)C1CCC2(CC1)CNCc1ccccc1O2 19586386 QIJDBEKDZDHJBQ-UHFFFAOYSA-N 375.516 4.463 0 40 GIAB COc1ccccc1Cc1cc(C)nc(C2CCN(Cc3ncc[nH]3)CC2)c1 19691886 VOEPNJOJTHOHJZ-UHFFFAOYSA-N 376.504 4.092 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccc(Cl)cc2)CC(O)=N3)cc1 20721744 VBVDXRFBCZXGFT-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccc(F)cc4)nc32)cc1 21801329 WSQMCOPCKTVQCE-UHFFFAOYSA-N 387.418 4.500 0 40 GIAB COc1ccc(-c2nc(C(=O)NC3(c4noc(C)n4)CCCCC3)cs2)cc1 23508348 UVTCMCBKNVQIIP-UHFFFAOYSA-N 398.488 4.100 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(CN2CCCC2)oc1=S 24991004 IHDNWWYRCGZSGU-UHFFFAOYSA-N 387.336 4.198 0 40 GIAB COc1cc(C(=O)NC[C@@H](c2cccs2)N(C)C)cc(Cl)c1OC(C)C 25784298 PMYJRLDFFZDOBQ-HNNXBMFYSA-N 396.940 4.230 0 40 GIAB COc1cccc([C@H](CNC(=O)CCSC)c2c[nH]c3ccccc23)c1OC 27762461 NVIZVIOYKBFDQO-SFHVURJKSA-N 398.528 4.186 0 40 GIAB Cc1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c(C)c1Cl 27925129 DQUUVOSZTBFCOR-UHFFFAOYSA-N 375.881 4.084 0 40 GIAB O=C(CCc1nc(-c2ccco2)no1)N1Cc2ccccc2[C@H](c2ccccc2)C1 29704494 FLEAKZCTLDJKRN-FQEVSTJZSA-N 399.450 4.437 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2C)OCO4)c1OC 31860789 GWPIAAOPZQZVTR-BKAZIGDYSA-N 397.471 4.015 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCCC(C)C)cc3)n2)cc1 32579056 BJGYVWUFBKTIGR-UHFFFAOYSA-N 379.460 4.253 0 40 GIAB O=C(CSc1nc2cc(Cl)cc(Cl)c2[nH]1)Nc1ccc2c(c1)OCO2 32691700 SMLSQQQFNGMWNZ-UHFFFAOYSA-N 396.255 4.329 0 40 GIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)c1ccc(F)cc1 32721613 SGOBNWZNTKEIJM-CQSZACIVSA-N 376.501 4.193 0 40 GIAB COc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC1CCCC1 32787622 ZQXYEJKGNNYIPO-UHFFFAOYSA-N 378.428 4.110 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)[C@@H]2Cc3ccccc3O2)cc1 32908713 IUSHWFYLCTXONR-DEOSSOPVSA-N 386.495 4.035 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)NCc4ccc(Cl)cc4)ncnc3c2c1 33172564 YWDVOXNPDXDHHW-UHFFFAOYSA-N 396.903 4.481 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)cc1 35325443 IEFXVMDKRLQZNK-MRXNPFEDSA-N 387.361 4.374 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3nc(N)sc32)ccc1OCCc1ccccc1 36367114 ISZWUSUQXCSQHM-OAHLLOKOSA-N 395.484 4.479 0 40 GIAB CCN(Cc1cccc(NC(=O)CCc2cccc(C)c2)c1)C(=O)C(F)(F)F 40090463 ZAVAVOUXNPSQOI-UHFFFAOYSA-N 392.421 4.477 0 40 GIAB COc1cc([C@H](C)NC(=O)c2cc3ccc(C)cc3nc2C)cc(OC)c1OC 40111799 NVGOOAPKGRHEFX-AWEZNQCLSA-N 394.471 4.368 0 40 GIAB c1ccc2c(Nc3cnn(C[C@@H]4CCCO4)c3)nc(-c3ccsc3)nc2c1 40139267 IMSMYZSYAIRMFS-INIZCTEOSA-N 377.473 4.477 0 40 GIAB COc1ccc(C)cc1NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 40140222 LCVKYUVXUKUNPJ-UHFFFAOYSA-N 383.398 4.209 0 40 GIAB C=Cc1ccc(Cn2c3ccccc3n3c(=O)cc(-c4ccccn4)nc23)cc1 40484685 RTTKBWVOCVHNQQ-UHFFFAOYSA-N 378.435 4.403 0 40 GIAB Cc1nn(C)c(C)c1NC(=O)c1cc2sccc2n1Cc1ccccc1F 44902232 NVUZCCZKVGTGSH-UHFFFAOYSA-N 382.464 4.493 0 40 GIAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)C1CCCC1 44947034 AGWGLPLDOTUFEH-UHFFFAOYSA-N 392.908 4.155 0 40 GIAB Cc1ccc(C)c(CS(=O)(=O)Cc2nc(-c3ccc(Cl)cc3)no2)c1 46154164 NOPNVBUVPIHUEP-UHFFFAOYSA-N 376.865 4.122 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1S[C@H](C)C(=O)NCc1ccco1 48309348 YXFNFDARTIWTKL-CYBMUJFWSA-N 375.881 4.224 0 40 GIAB COCc1ccccc1C(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1 48325960 YMIZHDPNFSGQBK-OALUTQOASA-N 380.532 4.241 0 40 GIAB Cc1cccc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)c1 49004909 HUESQQYPMOJAIK-UHFFFAOYSA-N 378.501 4.179 0 40 GIAB C[C@H](c1cccc(C(F)(F)F)c1)N(Cc1cc(=O)n2ccccc2n1)C1CC1 54396498 IISXIZLCJPBQSK-CQSZACIVSA-N 387.405 4.439 0 40 GIAB CCN(Cc1ccccc1)[C@@H](c1ccc(OC)cc1)c1nnnn1C(C)(C)C 57710486 ISUFFXMDKRJXNP-FQEVSTJZSA-N 379.508 4.048 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 58277798 HHXYOXCCYLGTHX-SFHVURJKSA-N 380.423 4.313 0 40 GIAB COC(=O)Cc1csc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)n1 62714372 JHKVBIZQKGXSRH-LDADJPATSA-N 378.453 4.038 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)cc2F)n1Cc1ccccn1 67259381 WOFDWBZTRUKLDK-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB O=C(O)c1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1 71281897 XIZJOXKYYZSLAD-INIZCTEOSA-N 383.448 4.284 0 40 GIAB O[C@@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccc(Cl)cc2)CC1 72340652 BILGVLCIATWDIF-QHCPKHFHSA-N 393.918 4.139 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(CCc1cccs1)C1CC1 77184069 YUMVTLWPIQNSJA-UHFFFAOYSA-N 391.436 4.043 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1nc(SCc2ccccc2)ns1 84541375 QPQZUPBEQQLLHY-UHFFFAOYSA-N 380.498 4.493 0 40 GIAB O=C(CCSc1ccccc1)N1CCC(CSC2=NCCS2)CC1 90608340 HRAOHUZSRWUDDO-UHFFFAOYSA-N 380.604 4.243 0 40 GIAB CC(C)CCn1cc(C(=O)Nc2ncccc2OCc2cccc(Cl)c2)nn1 95963018 LNYJHCKBPLGJNY-UHFFFAOYSA-N 399.882 4.204 0 40 GIAB O=C(CSCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1 96024804 BEQKVPYQFYOLHJ-UHFFFAOYSA-N 376.909 4.038 0 40 GIAB O=C(Cc1ccc2c(c1)OCC2)N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 96114451 LXQSQCMDHPQMKB-IBGZPJMESA-N 380.875 4.493 0 40 GIAB biogenic Cc1cc(C)cc(C(=O)NC2CCN(c3cc(-c4cccs4)n[nH]3)CC2)c1 98212826 AVFAWNMPCQSTJP-UHFFFAOYSA-N 380.517 4.154 0 40 GIAB Clc1ccc(C2=C[C@@H](c3ccc(Br)o3)n3ncnc3N2)cc1 101385411 WXNWPRNGYCIITA-LBPRGKRZSA-N 377.629 4.343 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 102222095 DTBNOFGAHBPFEY-JTDSTZFVSA-N 375.484 4.122 0 40 GIAB Cc1sc(-c2ccco2)nc1C(=O)/N=c1/ccccn1Cc1ccccc1 103046021 XTOYNJVRCBKTIN-PYCFMQQDSA-N 375.453 4.302 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220529751 DZNCUFKPJVMXJP-LJQANCHMSA-N 388.533 4.104 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)C3(c4ccccc4)CCCC3)n2)c1 223672402 WABFRVHGGCZVMX-UHFFFAOYSA-N 391.471 4.216 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC3=CCCCC3)ccc2C)cc1 224084509 XQCLFYXFJZUCEO-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCOc1ccc(Cl)cc1 224213015 IRXXFPUCHRFCFL-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccccc2C)c1C 225636625 COGLRAIUCLGMOT-OAHLLOKOSA-N 386.517 4.234 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)/C(=C/c1ccco1)NC(=O)c1ccccc1 225804569 SLIKKJQDZLRDQK-MTJSOVHGSA-N 390.483 4.136 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)cc1C(F)(F)F 225953532 ZOEQXABGLQQFKS-UHFFFAOYSA-N 395.377 4.404 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)C1CN(c2cc(-c3ccccc3)ncn2)C1 390828977 VMDMMGDZVQAXBM-UHFFFAOYSA-N 398.388 4.237 0 40 GIAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)C(C)C 408627156 KVALZFBFAKMWSW-UHFFFAOYSA-N 395.532 4.321 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1C 408629126 ZRFAFDXPVRJYLV-UHFFFAOYSA-N 381.270 4.332 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)cc1 408706726 CSZYITYIAYOXST-IBGZPJMESA-N 391.515 4.223 0 40 GIAB CCCNC(=S)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408978147 KUAJKCKZALRSIG-UHFFFAOYSA-N 376.489 4.316 0 40 GIAB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)NC1=S 409078905 DWUFZKFJFXXTID-ATVHPVEESA-N 386.904 4.387 0 40 GIAB OCC1(c2ccccc2)CCN(Cc2ccc(OCc3cccnc3)cc2)CC1 552071914 IUPBTRMRLINBAE-UHFFFAOYSA-N 388.511 4.187 0 40 GIAB O=C(Nc1ccc(F)cc1Br)c1[nH]nnc1-c1cccc(Cl)c1 575606490 HFGITAOKQUZDEV-UHFFFAOYSA-N 395.619 4.279 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2)CC1 585100349 FGCVKIGSLZGKOR-JOCHJYFZSA-N 385.483 4.091 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCC(c2ccon2)CC1 585101431 NIQLWAAILGUXKO-UHFFFAOYSA-N 376.460 4.380 0 40 GIAB O=C(Nc1nc(-c2ccccc2Cl)ns1)C1(C(F)(F)F)CCOCC1 685939010 PBHUVFALEODRCF-UHFFFAOYSA-N 391.802 4.156 0 40 GIAB Cc1c(C(=O)Nc2cnn(-c3ccc(F)cc3F)c2C)nc(O)c2ccccc12 1164149481 BVPBVJJZRMYZLC-UHFFFAOYSA-N 394.381 4.273 0 40 GIAB Cc1cnc(C)c(OC2CCN(Cc3csc(-c4ccccc4)n3)CC2)n1 2087151710 OAJBZYDBNBTTCQ-UHFFFAOYSA-N 380.517 4.260 0 40 GIAB CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 756756 LOUYSKBXLCVMAQ-UHFFFAOYSA-N 378.823 4.171 0 40 GIAB CC[C@H]1CCCCN1c1cc(C)nc2cc(-c3cc(OC)cc(OC)c3)nn12 1340783 LFCFLHWHPJEYEZ-KRWDZBQOSA-N 380.492 4.491 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NCCc3ccccc3)cc12 2634955 XSBKMCFEDCJISP-UHFFFAOYSA-N 375.497 4.427 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)cc1OC 2685015 ORPRMJZQLCBZSH-UHFFFAOYSA-N 384.409 4.371 0 40 GIAB CN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)C1CCCCC1 3221279 UMDZNNNBVJOSPO-UHFFFAOYSA-N 396.516 4.411 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N[C@@H]1CCCC[C@H]1C 4287804 JTDBKCACGGYRPG-XJKCOSOUSA-N 392.956 4.311 0 40 GIAB O=C1N/C(=C/c2c[nH]c3ccccc23)C(=O)N1Cc1ccc(Br)cc1 4704878 PVTCFQMKAKCFEL-RQZCQDPDSA-N 396.244 4.023 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C1CCCCC1 4888675 ONSXBMSJEHYJRZ-UHFFFAOYSA-N 379.957 4.198 0 40 GIAB O=C(O[C@@H](C(=O)NCCc1ccccc1)c1ccccc1F)c1cccs1 4901880 UKBSJEZADWGSEY-LJQANCHMSA-N 383.444 4.144 0 40 GIAB Cn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1 5001675 AERJPFUBOKHEMQ-UHFFFAOYSA-N 387.896 4.083 0 40 GIAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2oc3ccccc3c2COC)cc1 5203364 JIPQUPNTACZMNB-CQSZACIVSA-N 382.412 4.406 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 5277322 ZPTMANKIISQUBS-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB O=C(c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@]1(O)c1ccccc1 5515898 YAGBCUUQPLELOC-QFIPXVFZSA-N 376.843 4.436 0 40 GIAB COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Cl)c1O 5675362 ABRWDZBHBOWGSY-WCIBSUBMSA-N 380.625 4.309 0 40 GIAB C[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(-c2ccccc2)cc1 6343257 TXMZOBXCZFKFHV-INIZCTEOSA-N 383.451 4.092 0 40 GIAB Cc1ccc2[nH]c(SCc3nc4cc(C(F)(F)F)ccc4c(=O)[nH]3)nc2c1 6506643 GYNJWEAYWWEAJK-UHFFFAOYSA-N 390.390 4.419 0 40 GIAB COc1cccc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c1O 6541001 FDNFDAHWMFRSPJ-UHFFFAOYSA-N 385.460 4.443 0 40 GIAB O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl 6589251 HAWCNTAEYRFSPU-UHFFFAOYSA-N 384.206 4.491 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2cccc(O)c2)cc1 6679324 RQUICTHKSDNAPA-ORAYPTAESA-N 395.484 4.058 0 40 GIAB COc1cc(SC)ccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 6790240 GEPGSNBKDATFFX-UHFFFAOYSA-N 392.908 4.159 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 7763610 LSHMIIXFAUBSGF-UHFFFAOYSA-N 398.513 4.275 0 40 GIAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 7881822 JSVZVOGWYUUZCV-SFHVURJKSA-N 394.471 4.025 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccc(F)cc2)no1 7941075 LQZWGLHMAYGQIW-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1Br)C(=O)NCC(F)(F)F 7986483 MQYUIWMRSXLPLN-SECBINFHSA-N 376.172 4.048 0 40 GIAB O=C(Nc1ccccc1C(=O)OCc1cn2cc(Cl)ccc2n1)c1ccco1 8008656 QIBIRFHRXWLIJM-UHFFFAOYSA-N 395.802 4.190 0 40 GIAB CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)s3)c2)nn1 8610147 UEOOQSWVTCIZIJ-UHFFFAOYSA-N 395.893 4.058 0 40 GIAB CCCCCOc1ccc(NC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9235038 YEXLBSRNOJXQAY-UHFFFAOYSA-N 388.895 4.206 0 40 GIAB O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 9368411 XFYLLCWFBGMCDT-UHFFFAOYSA-N 377.513 4.065 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc2cc(Cl)ccc2nc1C 10088645 ZHSRTCURLSARDQ-UHFFFAOYSA-N 395.890 4.470 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1F 11093988 UQZXMLLEAVAFMV-YCRPNKLZSA-N 386.467 4.219 0 40 GIAB CCCc1ccc(NC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)cc1 12879133 SAMLQIXNRRCZLM-UGKGYDQZSA-N 380.513 4.168 0 40 GIAB C[C@H](NC(=O)CN1CCC(c2ccc(O)cc2)CC1)c1cc2ccccc2o1 12920727 VWKQWBFNSMINDA-INIZCTEOSA-N 378.472 4.195 0 40 GIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Cl)c1Cl 13016128 PVUBPRFVCJZAAA-UHFFFAOYSA-N 390.270 4.349 0 40 GIAB CCOc1ccccc1OCC(=O)N(Cc1c(C)noc1C)c1ccccc1 14085487 VTJBGHZVRCYIEQ-UHFFFAOYSA-N 380.444 4.302 0 40 GIAB Cc1cc(=O)oc2cc(Oc3ccc4nnc(C(F)(F)F)n4n3)c(Cl)cc12 14216610 UZHRJIITSPLCJV-UHFFFAOYSA-N 396.712 4.004 0 40 GIAB CC[C@H](NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccc(OC)cc1 14249036 IWYFCZHSOUZJTP-SFHVURJKSA-N 396.516 4.192 0 40 GIAB COc1cccc([C@H]2CC(=O)Nc3[nH]ncc32)c1OCc1ccccc1Cl 15083311 VRDDNXAIAQGVSD-CQSZACIVSA-N 383.835 4.125 0 40 GIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C4CCCCC4)CC3)C2=O)cc1 18220133 CHNCOGBXILVWDT-QFIPXVFZSA-N 398.547 4.400 0 40 GIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 18247212 ZIZDBJDOPITEJP-UPRAQXHNSA-N 397.858 4.485 0 40 GIAB O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccncc2)c2cnccc2n1 19333665 YNPLFWZVVWPDTE-UHFFFAOYSA-N 388.858 4.318 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@H](C)O2)C(=O)c1ccc2c(c1)C[C@@H](C)O2 19498163 SWECQDXMSSQVGG-DLBZAZTESA-N 395.499 4.012 0 40 GIAB NC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)CC1 19700240 QMNUWQKGSVTRDA-UHFFFAOYSA-N 398.506 4.304 0 40 GIAB COc1ccccc1-c1nnc(CSc2nc(-c3ccccc3Cl)n[nH]2)o1 19928229 IEXFZBGCPKVKAI-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(COC1=O)N2 20086416 NEPZNZLZJKTNKZ-QGZVFWFLSA-N 395.503 4.387 0 40 GIAB CCc1ccc(-c2c(C)sc(NC(=O)c3c(C)noc3C)c2C(N)=O)cc1 20212572 VYSVOAFGICDNJS-UHFFFAOYSA-N 383.473 4.242 0 40 GIAB CN1CCc2c(sc3nc(SCc4ccc(Cl)cc4)nc(N)c23)C1 20267376 QBZGSGZWYXDVEG-UHFFFAOYSA-N 376.938 4.207 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2CC)cc1Cl 20481007 YJEDIXPINCPXHT-ZDUSSCGKSA-N 375.852 4.485 0 40 GIAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccc(F)cc1 21577168 ZJHLVRQGTGXPHT-UHFFFAOYSA-N 375.444 4.082 0 40 GIAB Cc1cc(-c2cc(C(=O)Nc3c(C)nn(C)c3C)c3c(C)noc3n2)c(C)o1 22838343 SSPYDMTXRKQBMK-UHFFFAOYSA-N 379.420 4.011 0 40 GIAB COc1cc(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)cc(OC)c1 22990889 SCQCMXZPILLOBI-UHFFFAOYSA-N 383.473 4.455 0 40 GIAB C[C@H](NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl)c1ccc(Cl)c(Cl)c1 23870987 VKOGHDUBJKQKFY-RTHLEPHNSA-N 399.101 4.298 0 40 GIAB COC(=O)c1cc(-c2csc(NC(=O)c3ccc4ccccc4c3)n2)c[nH]1 24924404 TVPVCEBAMYYTIS-UHFFFAOYSA-N 377.425 4.330 0 40 GIAB O=C(CCc1cccs1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 27598510 ZJNCKDXXBSBOAJ-UHFFFAOYSA-N 394.452 4.300 0 40 GIAB Cc1c(Br)ccc(OCc2nc(-c3ccncc3)no2)c1Cl 28224061 GHTFYDDDUOINII-UHFFFAOYSA-N 380.629 4.435 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)n(-c2ccc(F)cc2)n1 28577173 XODHIMDJUSDDCE-UHFFFAOYSA-N 381.432 4.274 0 40 GIAB COc1cc(CN[C@@H](C)c2cccc(Br)c2)cc(OC)c1OC 28925676 IIOCEPNVTQOIGG-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB C[C@H]1CC(=O)c2c(OCC(=O)Nc3cc(C(C)(C)C)no3)ccc(Cl)c21 31856839 WBSONULJMWAWIO-JTQLQIEISA-N 376.840 4.333 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)n1nnc(-c2ccccc2)n1 32911274 ZUOYQCZMWZRRJS-SNVBAGLBSA-N 395.772 4.212 0 40 GIAB O=C(COc1cccc(-c2noc(-c3cccs3)n2)c1)Nc1ccccc1 33327436 BTOHXRUPYOUSGM-UHFFFAOYSA-N 377.425 4.483 0 40 GIAB CC(=O)O[C@@]1(C)C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1 33831305 CVAJBQDXBZONMK-MQGJPIDWSA-N 376.493 4.071 0 40 GIAB biogenic,in-vitro C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)c1cccc(C(F)(F)F)c1 36729417 XIQVVRLLLRBIRD-HIFRSBDPSA-N 394.393 4.028 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 39745742 OLKYWRFQUUBNTK-UHFFFAOYSA-N 394.559 4.435 0 40 GIAB Cc1ccc(Cn2cc(C(=O)N3CCO[C@H](C)C3)c(-c3ccc(C)cc3)n2)cc1 40024471 WWPPVDRUFKFRCL-LJQANCHMSA-N 389.499 4.076 0 40 GIAB COc1ccc(N[C@@H](C)C(=O)N2CCCc3ccccc32)cc1OC(F)F 40049975 XQCCIUBPUPZSNJ-ZDUSSCGKSA-N 376.403 4.076 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)C[C@H](NC(N)=O)c1cccc(C)c1 40069181 DLMLLZLOTJPIBV-KRWDZBQOSA-N 383.492 4.039 0 40 GIAB O=C(Nc1ccc(F)cc1Br)c1cc(-c2ccc(F)cc2)[nH]n1 40478360 DSFVSHWNHSRBOW-UHFFFAOYSA-N 378.176 4.370 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1nc2ccccc2s1 43026966 HCBZQVYYTGJYEU-INIZCTEOSA-N 377.473 4.219 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875271 LVYHODHNTARQEQ-LJQANCHMSA-N 380.532 4.319 0 40 GIAB COc1cccc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)c1OC 54011217 UEKZHJKTCANPFG-UHFFFAOYSA-N 379.460 4.324 0 40 GIAB Cc1cc(C)n(C[C@H](C)CNC(=O)Nc2cccnc2Oc2ccccc2)n1 58264444 OKGVSMZDPWLWFY-OAHLLOKOSA-N 379.464 4.145 0 40 GIAB O=C(CN1CCCC[C@@H]1c1cccnc1)Nc1nc(-c2ccccc2)cs1 66091666 BGOVKFTUYRMSDD-LJQANCHMSA-N 378.501 4.371 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)Cc1ccccc1)OCCO2)c1cccs1 67340215 YRKXHIZBYVKEOB-UHFFFAOYSA-N 379.437 4.197 0 40 GIAB O=C(CN1CCc2sccc2C1)N1CCCC[C@H]1c1nc2ccccc2s1 69983583 HYFHXNSDTSQAEM-KRWDZBQOSA-N 397.569 4.470 0 40 GIAB CC1CCN(CCCNC(=O)Nc2ccc(Br)cc2Cl)CC1 71901337 VIKGFEXTKYJKAO-UHFFFAOYSA-N 388.737 4.346 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cnc(N3CCCC3)cc2C)cc1 72218899 XIWCRGNPYVODRT-NRFANRHFSA-N 399.560 4.215 0 40 GIAB CCCn1ccc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)cc21 72304179 TZNNYQDPSIYUDH-QGZVFWFLSA-N 391.471 4.052 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1CC(C)C 72370399 TWWCVPQUHFCSSB-QGZVFWFLSA-N 388.577 4.331 0 40 GIAB Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CC2)nn1 77200503 SLPNHEDURSNZKD-UHFFFAOYSA-N 384.483 4.211 0 40 GIAB COCc1ccsc1C(=O)NC[C@H](c1cccc(Cl)c1)N1CCCC1 95466020 LQIVFDHGLNIQNE-QGZVFWFLSA-N 378.925 4.115 0 40 GIAB O=C(Nc1cccc(-c2ccc3ccccc3c2)n1)c1ccnc(-n2cncn2)c1 95948379 IQHDJLUPTYRKED-UHFFFAOYSA-N 392.422 4.130 0 40 GIAB CCCOc1c(Cl)cc(/C=C/C(=O)NC[C@H]2CCO[C@@H](C)C2)cc1OC 95983318 MVWKLGVFKWEFPX-NCVJHSOJSA-N 381.900 4.082 0 40 GIAB Cc1cc(Br)cc2c3nnc(S)nc3n(Cc3ccccc3)c12 96319347 BSQDNTCRCMTPTI-UHFFFAOYSA-N 385.290 4.387 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnc2C)cc1 97112517 LKDAWWFUARKHNM-UHFFFAOYSA-N 389.377 4.389 0 40 GIAB COC(=O)c1ccccc1N/C=C\c1nnnn1-c1ccc(-c2ccccc2)cc1 100661673 FPJHSHRGFKCDBJ-NXVVXOECSA-N 397.438 4.199 0 40 GIAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)Nc1nc4c(C)cccc4s1)(C3)C2 101469339 LGRCWNHLMXDVNZ-LDSOLPTJSA-N 383.517 4.018 0 40 GIAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(O)C[C@H](C)CC2=N1 102579374 MWXWKTVPIOMNCU-ASSNKEHSSA-N 389.455 4.480 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103505655 AMAMFJGDDBLJRY-FZCLSBEQSA-N 384.549 4.247 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 113967340 RHEZDSPPMGNXAL-SFHVURJKSA-N 392.496 4.132 0 40 GIAB OCCN1CCC(c2ccnc(Nc3ncc(-c4cccc(F)c4)s3)c2)CC1 143113537 XQQHJNIHJYHGMJ-UHFFFAOYSA-N 398.507 4.260 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)cc1 222516118 SFFBFZTXYCLIKE-UHFFFAOYSA-N 394.924 4.331 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 222768846 ZXPXOSFUOSJUNR-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCc1ccccc1Cl 222821731 XFTHYRAUOVJRSM-ZDUSSCGKSA-N 379.287 4.047 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223048476 GXAFBYLCDQPXJD-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)c(Br)c1 223098336 BENOCFZOBLEYSP-GFCCVEGCSA-N 397.272 4.442 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1 223932360 SRLDUTOLADALSF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224193954 ZHSRFLFTFNQPNG-OAQYLSRUSA-N 394.559 4.426 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1 224221922 MKAQFBDLFIBQHH-YVUGPFRESA-N 386.451 4.244 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1Cl 224948701 JRKNXNITWHJEIO-MSOLQXFVSA-N 384.892 4.249 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCN2CCCC[C@@H]2CC)c1 225582893 BPZLRJJLVIASQI-SFHVURJKSA-N 391.581 4.113 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225714488 WJBJGBUHIRWFKT-NRFANRHFSA-N 396.531 4.014 0 40 GIAB CCn1cc(CN2CCC(c3cc(Nc4ccccn4)cc(C)n3)CC2)cn1 257213382 CHIDLDVHKDZWPX-UHFFFAOYSA-N 376.508 4.125 0 40 GIAB CC1(C)[C@@H]2C[C@@H]3[C@@H](c4cccc5ccccc45)OCC[C@@]3(C2)[C@@H]1NC(=O)CCO 257291580 QHPXFKWASYGHSG-IEPCMUHPSA-N 393.527 4.221 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@@H](C2)n2cccc2C(=O)N3Cc2cccs2)s1 306124853 CAVLLZBYLZYSOD-MOPGFXCFSA-N 383.542 4.001 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 408586796 QXEQACPXHXQEFC-UHFFFAOYSA-N 397.880 4.106 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)cc1 408627833 OEWSXXTXDJBQCL-DHZHZOJOSA-N 397.525 4.448 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2C)c1 408628170 QFGZVUXZJWANJL-UHFFFAOYSA-N 375.881 4.124 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 409107200 QYDOYBHYIUDBRV-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB CCn1c(CN2CCC[C@@H]2Cc2ccc(F)cc2)nc2cc(C(=O)O)ccc21 563967493 WWUIUGUWYUMWIB-GOSISDBHSA-N 381.451 4.101 0 40 GIAB CC(=O)N1CCCC[C@H]1[C@@H]1CCCN(C(=S)Nc2ccc(Cl)cc2)C1 575442845 GEMPQUZQTAHVDX-QAPCUYQASA-N 379.957 4.150 0 40 GIAB O=C(Cc1cscn1)N1CCCCC[C@H]1c1noc(-c2ccc(F)cc2)n1 585107791 SUPMOYFEMVUCOF-INIZCTEOSA-N 386.452 4.019 0 40 GIAB Cc1cnc(Nc2cccc([C@H]3CCCN(Cc4cn(C)nc4C)C3)n2)s1 585262594 HJNFRZPKPLNCTC-INIZCTEOSA-N 382.537 4.012 0 40 GIAB CCN(c1ccccc1)c1ccc(CNC(=O)N2C[C@H](C)[C@@](C)(CO)C2)cc1 664228233 MRGMJRQDEZPAMD-FDDCHVKYSA-N 381.520 4.005 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)N2CCC[C@@H]([C@H]3CCCCO3)C2)cc1 664373900 ROUSLNSTDDKVJK-UCNVEGJOSA-N 396.535 4.232 0 40 GIAB CC(C)(C)N1CC[C@H](CNC(=O)Nc2ccc(-c3ccc(Cl)s3)nn2)C1 667675337 FGYOIYMKISXQPP-GFCCVEGCSA-N 393.944 4.100 0 40 GIAB CSc1ccc(C(=O)N2CC(Cc3ccccc3Br)C2)cc1 1170038193 TVVCXZBRZSITPJ-UHFFFAOYSA-N 376.319 4.486 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)n(C)n1 1615159958 VZDGTIXUYRDRRS-FPOVZHCZSA-N 398.526 4.345 0 40 GIAB Cc1ccccc1CN1CCC2(CC1)CC(NC(=O)c1nnsc1C(C)C)C2 2056225966 GOQIWQUPZVIXDL-UHFFFAOYSA-N 398.576 4.145 0 40 GIAB COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1Cl 780468 FNDBXMUVHOTYTI-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)o1 853601 XXQUCTJPKYQZBG-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB CC(=O)c1ccc(NC(=O)C2(NC(=O)Nc3ccccc3)CCCCC2)cc1 1346980 MCUXHYGRTAMJDG-UHFFFAOYSA-N 379.460 4.352 0 40 GIAB Cc1ccc(CNC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 3426309 VIVCMVZNDDEVHP-UHFFFAOYSA-N 377.410 4.046 0 40 GIAB COc1cc2c(cc1OC)[C@@H](O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2 3814291 UGTUAFCYSWJIHS-YKSBVNFPSA-N 381.516 4.212 0 40 GIAB in-vitro COc1ccc(N=S2CC(C)=C(C)CN2S(=O)(=O)c2ccccc2)cc1 4425844 UVIWIGQGNJBGOL-UHFFFAOYSA-N 390.530 4.085 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCc1nc(-c2cccc(Cl)c2)no1 7502024 SRKPHFUCIDMZOL-UHFFFAOYSA-N 397.891 4.402 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c(C)cc1Br 7881841 LETWZATYVYNXMS-CQSZACIVSA-N 387.277 4.058 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2n1C 8724984 DBDIXIVSBKYQQK-NSHDSACASA-N 375.881 4.355 0 40 GIAB Cn1cccc1[C@@H]1CCCCCN1C(=O)COc1ccc(Br)cc1 32841738 BTRGWMFAEYMPBX-SFHVURJKSA-N 391.309 4.310 0 40 GIAB Cc1csc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccncc4)o3)CC2)c1 100155788 ZUZXVQGAOCVHBM-GASCZTMLSA-N 382.489 4.205 0 40 GIAB CN(Cc1ccn(C)n1)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2794785 DJVGZNYUPUKURH-UHFFFAOYSA-N 394.258 4.171 0 40 GIAB COc1cc(NC(=O)N2CCC[C@H]2C2CCCCC2)ccc1N1CCCC1=O 83923384 IDZWJAWMIZEKHX-SFHVURJKSA-N 385.508 4.399 0 40 GIAB COc1cccc(CN(Cc2ccnc3ccccc23)C[C@@H]2CCCO2)c1OC 57810943 OQZYMCATAFAJCP-FQEVSTJZSA-N 392.499 4.433 0 40 GIAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)[C@H]1COc2ccccc2O1 818337 AGAGIXLAENPZQN-QGZVFWFLSA-N 386.860 4.166 0 40 GIAB COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(Br)cc1 984338 WTZUBLMXFORVSB-AZUAARDMSA-N 399.288 4.328 0 40 GIAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccccc1Cc1ccccc1 7920785 YAERCZGRGHCJPL-UHFFFAOYSA-N 386.451 4.032 0 40 GIAB Cc1ccc(C(=O)N(C)C)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 55596931 OMEPOKCKXHKYAY-UHFFFAOYSA-N 394.496 4.165 0 40 GIAB O=C(NCc1ccccc1Cl)c1cnc2c(cnn2Cc2ccccc2)c1 22466522 MQPVMGUYALAJGX-UHFFFAOYSA-N 376.847 4.063 0 40 GIAB CCCC[C@@H](Sc1nnc(C)n1-c1ccccc1C)C(=O)Nc1cc(C)on1 12533535 PPRIESBTIQWXFK-QGZVFWFLSA-N 399.520 4.470 0 40 GIAB c1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3ccccn3)CC2)cc1 23955990 CHTFXDJIPVEFTN-UHFFFAOYSA-N 395.510 4.257 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccnn1Cc1ccccc1)c1ccco1 10027402 YYCWYZWILWCLRD-UHFFFAOYSA-N 386.411 4.029 0 40 GIAB O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)C1CCCCC1 58391800 ATVSHAYFTWQGQJ-UHFFFAOYSA-N 379.342 4.110 0 40 GIAB CCOC(=O)c1c(C(C)C)csc1NC(=S)NC(=O)c1cccc(F)c1 2232145 OMMRRQKGUIQTKT-UHFFFAOYSA-N 394.493 4.314 0 40 GIAB CCOc1ccc2nc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)[nH]c2c1 10732549 YMOYOVKWTPFNBZ-STQMWFEESA-N 387.480 4.459 0 40 GIAB O[C@H](CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1 3360642 ZVBOWQHDIGYEQB-HXUWFJFHSA-N 389.417 4.431 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1 12728110 UXEJDFZRLVUXJL-SFHVURJKSA-N 387.892 4.004 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2sc(-c3ccsc3)nc2C)nc1C 12817273 YCYYYTOWQUVGSZ-UHFFFAOYSA-N 393.515 4.374 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cccc3ccccc23)c(C)n1C[C@@H]1CCCO1 3542690 UBDXYCIBECQWOR-IBGZPJMESA-N 391.467 4.477 0 40 GIAB CC(C)NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 3506293 BGGWIOPRTUVDNY-UHFFFAOYSA-N 376.501 4.206 0 40 GIAB COC(=O)c1cc(CSc2nnc(NCc3ccc(F)cc3)s2)oc1C 12979978 VCDCHAVUHDVWDD-UHFFFAOYSA-N 393.465 4.270 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1cccc(C(F)(F)F)c1 13001010 QEJJWVGAXWMMQC-UHFFFAOYSA-N 376.382 4.269 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCc1ccccc1Br 6033406 NIXABTSQCWJLRL-UHFFFAOYSA-N 391.294 4.034 0 40 GIAB Cc1cc(SCC(=O)O[C@H](C)C(=O)Nc2ccccc2F)nc2ccccc12 4297402 BDTBUKFZVDQIIV-CQSZACIVSA-N 398.459 4.345 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCC1CCCCC1 8429801 OEAUSDXSPONVJP-INIZCTEOSA-N 398.576 4.381 0 40 GIAB Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C 18189104 WYMOSMPBCOAVKH-UHFFFAOYSA-N 384.526 4.455 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OCC 5333141 KDJOOKBUCOLILR-UHFFFAOYSA-N 388.895 4.100 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@H]1c1ccccc1 14237059 HHKCWVFHRXVFAW-OAQYLSRUSA-N 377.465 4.307 0 40 GIAB CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)c2ccccc21 409115310 IOGZGXIROVJBMC-ZROIWOOFSA-N 388.261 4.461 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCC)c1 6752952 HYDOSRQTYVGELA-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB CCC1CCC(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(OC)cc2)CC1 4827257 RTSQCTNWSFSZTP-LADRWXRNSA-N 392.565 4.088 0 40 GIAB CCO[P@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C 6844577 SZOIYXMDQNPDON-HHHXNRCGSA-N 380.388 4.059 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2CC)nc2cc(C)[nH]c2c1=O 67238361 XOZOYOIJAXVHCE-UHFFFAOYSA-N 398.532 4.126 0 40 GIAB Cc1ccc(OCc2nc(CC(=O)Nc3nnc(C(C)C)s3)cs2)cc1 18233103 APMYUVWTNYJKLT-UHFFFAOYSA-N 388.518 4.187 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1 7278760 KIMJFIQLBPGGLP-UHFFFAOYSA-N 396.512 4.044 0 40 GIAB C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1C(=O)c1cc(N(C)C)nc2ccccc12 96004329 NCUXSCXTSMXPAR-SAHWJRBASA-N 389.499 4.292 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)NCC3(O)CCCCCC3)c12 72288714 CAKJNIXPMMBSQL-UHFFFAOYSA-N 398.551 4.187 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CN(C2CCCCC2)C2CCCCC2)c1 72240543 MBNVBVRBTUIQAG-UHFFFAOYSA-N 385.552 4.342 0 40 GIAB Cc1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(N)=O 84213295 SJSSBUGXQJYVTI-UHFFFAOYSA-N 390.283 4.384 0 40 GIAB Cc1ccc(OCc2nc(CC(=O)N3CCc4sccc4C3)cs2)cc1 21628850 SNOHWZOPTJDNBU-UHFFFAOYSA-N 384.526 4.219 0 40 GIAB O=C(Nc1cccc(Cn2cccn2)c1)[C@H]1C[C@@H]1c1cccc(Br)c1 84374372 GSBQBBBAUHHJMK-MOPGFXCFSA-N 396.288 4.436 0 40 GIAB COc1ccc(-c2ccnc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c23)cc1 72440083 SDGXAIKHVVAPSO-UHFFFAOYSA-N 378.819 4.391 0 40 GIAB CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c(C)c1 408627939 ONKXCIWIBPFSJH-NTEUORMPSA-N 397.544 4.376 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1cccnc1 21005605 PPHRZIBWUOZPQI-QFIPXVFZSA-N 396.450 4.421 0 40 GIAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cccnc1 409115703 NQAWHHJRUZJKLO-UHFFFAOYSA-N 391.496 4.204 0 40 GIAB CCc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 35648394 OXUCVRLBKMPSJX-NAVNFMRLSA-N 397.521 4.146 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)n1 408544041 RLIBZQZECHVSDW-WBVHZDCISA-N 381.526 4.188 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c(C)c1 408681764 SJWDJHIKIZFHRA-GOSISDBHSA-N 380.488 4.336 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(Br)c1 33720264 FFFQRIWSTLOOCY-CQSZACIVSA-N 379.279 4.217 0 40 GIAB C[C@@H](C(=O)N(C)[C@H](C)c1nc2ccccc2s1)n1ccc(C(F)(F)F)n1 1533742983 GCUSGJQCLOQCOW-MNOVXSKESA-N 382.411 4.292 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 30866271 UIQWFEHYMMBADH-YYDVJCTNSA-N 382.548 4.481 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1cccc(Cl)c1 219293744 KETDBYSDVYJECX-GFCCVEGCSA-N 391.880 4.268 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC[C@H]1c1ccnc(Nc2ccccn2)n1 72377534 OTQGRJINZTXSQC-KRWDZBQOSA-N 379.851 4.246 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccc(F)cc1)C(=O)O3 72396591 PMYGNZLNRFQQFI-UHFFFAOYSA-N 388.402 4.383 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2CCOc2ccc(F)cc2)n1 72354859 FEGCIVIWWWSNLG-HXUWFJFHSA-N 396.441 4.220 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCCCc1ccc(OC)c(OC)c1 219366993 RPRYPOCPTWNZOM-IBGZPJMESA-N 385.504 4.227 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccc2[nH]ccc12 70666634 MZFMGAPANJCUDK-UHFFFAOYSA-N 376.412 4.163 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N3CCCC3)nc2C)cc1 72218958 YWEQSIXWPXZSLO-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB Ic1ccc2cc(I)ccc2c1 71256644 JEVDBSPYZIVTGM-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSc1ccccc1 222900108 STEHKRZQFHVNIH-NRFANRHFSA-N 398.572 4.153 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225049042 RMYPTRCGCLQEBB-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB CC(C)Oc1cccnc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1 48374407 NPHZXEILPUOLTR-UHFFFAOYSA-N 381.457 4.435 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225526797 UXRKXSMGVFDYQI-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224096055 VZLRWYULSTUPNZ-FQEVSTJZSA-N 380.532 4.117 0 40 GIAB Cc1ccc(C(=O)N2CCCc3ccccc32)c(I)c1 225023853 IDSHKSYBLPSKNQ-UHFFFAOYSA-N 377.225 4.193 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCc1ccccc1 224519451 SXJCQSWWDMKBCM-JOCHJYFZSA-N 380.532 4.199 0 40 GIAB O=C(NCCc1ccc2[nH]ccc2c1)N1CC[C@H](C(F)(F)F)C2(CCC2)C1 585080597 FZFDAZYSCLCJNI-KRWDZBQOSA-N 379.426 4.475 0 40 GIAB CC(=O)Nc1cc(CCC2CCN(Cc3ccc4ncccc4c3)CC2)ccn1 257343096 ZRMFBMUZDDUPCQ-UHFFFAOYSA-N 388.515 4.433 0 40 GIAB CC(=O)N(C)c1ccccc1NC(=O)[C@@H]1C[C@H]1c1csc(Br)c1 528613015 XCGPYYQDPICDSP-QWHCGFSZSA-N 393.306 4.236 0 40 GIAB COc1ccccc1[C@H](NC(=O)CCc1ccccc1C(=O)O)c1ccccc1 540774714 ZBCCJJXHJNUPJZ-HSZRJFAPSA-N 389.451 4.232 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)NCCCCCCNC(=O)N1[C@H](C)CCC[C@H]1C 254405577 HZMQHKCUGXITEE-UAFMIMERSA-N 394.604 4.492 0 40 GIAB CCN1CCN(c2nccc(-c3cc4c(cc3C)NC(C)(C)C[C@@H]4C)n2)CC1 618255796 ACUNMLDZIWTURV-KRWDZBQOSA-N 379.552 4.292 0 40 GIAB O=S(=O)(c1cccc(Cl)c1)N1CC(Oc2cccc(Cl)c2Cl)C1 1662973839 NYRALLNGVPWMSA-UHFFFAOYSA-N 392.691 4.099 0 40 GIAB O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)C1(c2cccs2)CCCC1 96103749 NCATWYRRQCTFJW-UHFFFAOYSA-N 397.466 4.469 0 40 GIAB COc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1OC(C)=O 4223226 GCMQGUCLYZKXLC-JXMROGBWSA-N 377.396 4.264 0 40 GIAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NCc1ccccn1 5338740 NOSVCELMLOYICZ-UHFFFAOYSA-N 394.041 4.323 0 40 GIAB CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 11614003 LFIGNBIEPIQWPV-UHFFFAOYSA-N 397.880 4.326 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC 11744768 BIPIKKOQISNZKR-XYOKQWHBSA-N 394.471 4.181 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 12876228 XEQWHZAKAZPSDF-KRWDZBQOSA-N 376.884 4.044 0 40 GIAB COCCCNc1nc(Nc2ccccc2C)c2cnn(-c3ccccc3)c2n1 17136027 SUNQMCAUAUSZDS-UHFFFAOYSA-N 388.475 4.316 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1 17296102 ZWJQHZONTVODRW-UHFFFAOYSA-N 379.460 4.487 0 40 GIAB CCCn1c(NC(=O)[C@]23CCC(=O)N2c2ccccc2S3)nc2ccccc21 17577393 QDPWMPAXHBTJGO-OAQYLSRUSA-N 392.484 4.014 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2cc(C(C)C)no2)n1 19286797 GTFGDWWGXKNIFI-IBGZPJMESA-N 391.475 4.326 0 40 GIAB CC1CCN(C(=O)c2cc([C@H]3CCCN(Cc4ccc(F)cc4)C3)no2)CC1 19496741 UPYGTYDIXRLNSO-SFHVURJKSA-N 385.483 4.065 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1 163404073 JZFKAYIPFVZMFF-QGZVFWFLSA-N 397.862 4.254 0 40 GIAB O=C(C[C@H](n1cccn1)C(F)(F)F)N[C@@H]1CCCOc2c(Cl)cccc21 613270728 CWTAPJRFBHGKHN-KGLIPLIRSA-N 387.789 4.060 0 40 GIAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@H]2CC(=O)Nc3ccccc32)n1 19240124 NQSWCOPQYQKOEG-RDJZCZTQSA-N 397.525 4.039 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)n2)cc1 9154379 OKZMXJYQGVOTCD-INIZCTEOSA-N 397.525 4.423 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 6787281 FKQDNYGVUAIDCT-SFHVURJKSA-N 395.890 4.161 0 40 GIAB O=C(Nc1ccccc1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1776008375 BZGASBKXALRRLW-GJZGRUSLSA-N 375.270 4.046 0 40 GIAB CC1=NN(C(=O)c2ccccc2Br)[C@](O)(c2ccc(Cl)cc2)C1 705416 KQDVIDZQBFNXHR-QGZVFWFLSA-N 393.668 4.170 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1-c1nc2cccnc2s1 4200744 MAIZMTGLNKODCW-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1N1CCCC1=O 5440760 MHQQDOXEKNWPOB-UHFFFAOYSA-N 393.270 4.446 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1cc(-c2cccs2)n[nH]1 38767281 WZQZXHIVBGWJIK-UHFFFAOYSA-N 387.367 4.428 0 40 GIAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)CCc1ccc(Cl)cc1Cl 40069830 ZGTZVOYLLSDHCT-BLLLJJGKSA-N 391.298 4.320 0 40 GIAB COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC=C(C)N32)cc1 721307 OJODPXPGRDSGTE-UHFFFAOYSA-N 389.299 4.450 0 40 GIAB CCOC(=O)[C@@H](C)n1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 812687 DBSULFIHGBEGDA-SNVBAGLBSA-N 376.865 4.211 0 40 GIAB COc1ccccc1-c1nnc(-c2cc3cc(Br)ccc3oc2=O)o1 856257 OZYRKCOWJRELTH-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB COc1cccc(-c2csc(N[C@H]3OC(=O)c4c3ccc(OC)c4OC)n2)c1 2204333 SMUXNAJAEFKYMY-SFHVURJKSA-N 398.440 4.117 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12 2265699 LSSCPTRMVMMHQM-HNNXBMFYSA-N 398.507 4.185 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)NC1CCCCC1 2352751 SHSIOVIUEZNZEE-UHFFFAOYSA-N 394.269 4.171 0 40 GIAB CC(C)CCNC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 2385591 FEDXGTGARUYKGB-UHFFFAOYSA-N 379.508 4.448 0 40 GIAB Cc1sc(NC(=O)CCCC(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2777116 AOBJHTBGFILMQX-UHFFFAOYSA-N 388.489 4.139 0 40 GIAB CCN(C(=O)CSc1nnc2nc(C)cc(C)n12)c1cccc2ccccc12 3272142 QRINUMLUAANPMO-UHFFFAOYSA-N 391.500 4.040 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CC(C)C 3450761 SVYOSJMJGZRVNG-INIZCTEOSA-N 395.528 4.480 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1OC 4063559 NBHZLWPZRRNUGQ-APTRMMRNSA-N 395.499 4.212 0 40 GIAB biogenic COCCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1 4085207 JQGDGHAJSCRVPN-DHZHZOJOSA-N 377.843 4.224 0 40 GIAB COc1ccc(C(=O)CSc2ccc3nnc(-c4ccc(C)cc4)n3n2)cc1 4164879 UXCLILDUHISPQF-UHFFFAOYSA-N 390.468 4.083 0 40 GIAB COc1ccc(-c2ocnc2C(=O)NCc2ccc(C(F)(F)F)cc2F)cc1 5002034 WHFUKKYXJWSLFT-UHFFFAOYSA-N 394.324 4.438 0 40 GIAB O=C1c2ccccc2C[C@H]1Sc1nnc(-c2ccco2)c(-c2ccco2)n1 5059553 JUORODSGSQREAY-MRXNPFEDSA-N 375.409 4.291 0 40 GIAB C[C@H](O)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cc1ccccc1 5268850 HETZHJZRSYALAW-KRWDZBQOSA-N 385.467 4.319 0 40 GIAB COc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1Br 5841876 ORIHPKVWTBWULN-UHFFFAOYSA-N 391.265 4.305 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)cc1 6421298 KRVDDAXYOMHFFS-UHFFFAOYSA-N 398.802 4.224 0 40 GIAB CCOC(=O)c1sc2nc([C@H](C)Sc3nc(C)cs3)[nH]c(=O)c2c1C 6465637 JYMKPVFUVKJWIT-VIFPVBQESA-N 395.531 4.088 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(C(F)(F)F)c1 6601545 UXBQXZSRFWFCBZ-UHFFFAOYSA-N 398.812 4.137 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 6651094 JPMAAMANOGAHAV-LLVKDONJSA-N 393.578 4.197 0 40 GIAB O=C(OCc1cn2ccccc2n1)c1ccc(NC(=O)c2cccs2)cc1 7123566 QGBGXRKXNYHQHA-UHFFFAOYSA-N 377.425 4.005 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(OC(F)(F)F)cc1 7654733 WXMITVABVFHPFM-MJGOQNOKSA-N 390.405 4.342 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 8051034 OOYQRFBQEXSPRW-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB CC[C@@H](CO)NCc1cc(Br)ccc1OCc1ccc(F)cc1 8326313 VQIZUNSTFSWHDE-KRWDZBQOSA-N 382.273 4.028 0 40 GIAB Cc1ccc(-c2ccc(C(=O)NCCNC(=O)c3cccs3)o2)cc1Cl 8401993 OUKWDOPBQVDHGM-UHFFFAOYSA-N 388.876 4.130 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ncccc34)n2C)cc1 8706025 DGFBCZWFDMBYRZ-UHFFFAOYSA-N 389.484 4.070 0 40 GIAB O=C(COc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 8915772 YPPOFKIIAXTTNR-LJQANCHMSA-N 377.843 4.066 0 40 GIAB Cc1ccn2c(=O)c(NC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)nc2c1 9617334 RLKNUPNJTBLPSA-UHFFFAOYSA-N 383.451 4.160 0 40 GIAB COC(=O)c1cc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc(C(=O)OC)c1 10334006 BOZFVPOCCPPXMM-UHFFFAOYSA-N 397.471 4.129 0 40 GIAB C[C@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)NC1CCCC1 10587640 QMOSJEHHFIUBPE-HNNXBMFYSA-N 385.435 4.009 0 40 GIAB CCOc1c(Cl)cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1OC 10677422 IFKKIEWBOUZFTB-UHFFFAOYSA-N 399.878 4.205 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(CN2CCCCC2)cc1 10898482 NHCBWRZVIFUVIK-UHFFFAOYSA-N 388.515 4.130 0 40 GIAB Cc1cc(-c2cnc(N3CCC(c4ccncc4)CC3)nc2-c2ccco2)on1 12089363 OIIAXPJSHXXVCN-UHFFFAOYSA-N 387.443 4.479 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1C 12293519 ZHVDRMZGFHRTSL-GOTSBHOMSA-N 395.543 4.304 0 40 GIAB CC(=O)c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)c(F)c1 12641912 DOXOXMDAPDTJBV-UHFFFAOYSA-N 390.418 4.044 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1cc2c(cc1Cl)OCO2 12763282 JKRHLCJAOSOSKR-UHFFFAOYSA-N 378.862 4.435 0 40 GIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 12776861 KKOXSWUWGSIRGQ-QGZVFWFLSA-N 377.847 4.086 0 40 GIAB Cc1ccccc1CCNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 12851806 CGSXWNDRILCNFO-HUUFRCNWSA-N 396.575 4.011 0 40 GIAB O=S(=O)(c1ccc(F)c(F)c1)N(Cc1c(F)cccc1Cl)C1CC1 12988095 PJKDOCGYBCKPPC-UHFFFAOYSA-N 375.799 4.111 0 40 GIAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CC(C)(C)C)s3)CC2=O)c1 13944375 ZYKNLYVAYINAHF-CQSZACIVSA-N 386.521 4.050 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccccc1 14196999 RYAMYQLNGOWUBH-LJQANCHMSA-N 383.492 4.066 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(-c4cccs4)n3)ccc21 14229072 LUQQRFHZICFSAW-UHFFFAOYSA-N 376.528 4.251 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(NCCc2cccs2)s1 14703583 JWRIEZJACSUXOJ-CYBMUJFWSA-N 396.607 4.137 0 40 GIAB O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)NC(=S)N1c1ccccc1F 15256466 JKIPNXFNTLYGFR-WJDWOHSUSA-N 382.391 4.487 0 40 GIAB O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NC1CCCCCC1 16978663 QHKLFYDYEQWMSM-UHFFFAOYSA-N 392.569 4.369 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(N)=O)C1 19081130 UGZODCNXKGKKNR-DEOSSOPVSA-N 378.516 4.036 0 40 GIAB Cc1nccn1CC1(O)CCN(Cc2ccc(-c3ccc(F)cc3)cc2)CC1 19287978 NZNDGQKROBTHNB-UHFFFAOYSA-N 379.479 4.025 0 40 GIAB O=C(C1CCC1)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccs3)CC[C@H]21 19343531 PZVGFULPWMCLPJ-VAMGGRTRSA-N 386.586 4.426 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)cc1Cl 20735032 SCMLGUJMTSSDJY-INIZCTEOSA-N 396.834 4.384 0 40 GIAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 20765599 TXUNSWUEEIOICD-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB O=C(c1cccc(OCc2ccccc2Cl)c1)N1CCN(c2ccco2)CC1 22258617 JZZDSJLTJIWJLW-UHFFFAOYSA-N 396.874 4.474 0 40 GIAB CC(C)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 22273246 JDIGTRXCBNKJOO-UHFFFAOYSA-N 388.533 4.338 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(F)cc3)ccc21 22508846 NUAGXIKTWYNRFQ-UHFFFAOYSA-N 399.466 4.309 0 40 GIAB O=C(NCCc1cccs1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23483865 IHOFNGAXJVLCJD-SFHVURJKSA-N 392.524 4.112 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 26875165 XBRZXVFJOIFFEX-GFCCVEGCSA-N 379.357 4.414 0 40 GIAB CCn1c(C)c(C)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21 27981598 DYYVCKRZLMVHJD-UHFFFAOYSA-N 391.515 4.249 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-n2cncn2)cc1 29265003 MYZIRQHWYSDCIQ-UHFFFAOYSA-N 381.848 4.297 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3ccc(C)cc3)sc2c1 32119189 OUXDQXJLWDJLDT-UHFFFAOYSA-N 383.542 4.496 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)n1 32578799 HDJXFLXYXCQMGL-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB O[C@H](CSc1nc2n(n1)CNc1ccccc1-2)c1ccc(Cl)cc1Cl 32824434 OLWMHRLSMIZSHR-OAHLLOKOSA-N 393.299 4.461 0 40 GIAB Cc1ccc(N2N=C3CCCN4C(=O)c5ccccc5NC4=C3C2=N)cc1Cl 33534959 AOQAQSWVPJQPAB-UHFFFAOYSA-N 391.862 4.375 0 40 GIAB Cc1ccc2c(c1)cc(CN(Cc1ccccc1)C(=O)c1ccco1)c1nnnn12 35311109 SYYCMBTUGDTRTO-UHFFFAOYSA-N 397.438 4.022 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1sc(-c2ccc(C)o2)nc1C 40090273 NUHYNPIPQQANLO-UHFFFAOYSA-N 396.468 4.400 0 40 GIAB CCS(=O)(=O)c1ccc(NC(=O)CCCOc2cccc3ccccc23)cc1 40132342 HNRZWNRPRCDTOJ-UHFFFAOYSA-N 397.496 4.431 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)N[C@H](c1ccccc1)c1ccccn1 40141287 YWOCCXLFGMIRKU-HXUWFJFHSA-N 386.373 4.385 0 40 GIAB O=C(CCc1csc(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1 41191951 ZCPIKMPFPJIBMN-UHFFFAOYSA-N 377.513 4.092 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2cnn(-c3ccc(F)cc3)c2)o1 43277770 RFPVGZLEGGICHS-UHFFFAOYSA-N 393.466 4.202 0 40 GIAB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 44367273 PLBQIJSMWDQVIQ-UONOGXRCSA-N 382.460 4.110 0 40 GIAB O=C(CCc1nnc(-c2ccccc2)o1)N1CCn2cccc2[C@@H]1c1ccccc1 48362482 SKJHLGZDOLKFFR-QHCPKHFHSA-N 398.466 4.103 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)N(C)Cc1nnc2n1CCCCC2 48367253 SKQVBKXRLMKMGB-UHFFFAOYSA-N 396.516 4.014 0 40 GIAB O=C(Nc1ccccc1)c1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1 54178287 CRLQVIZCHQENBC-UHFFFAOYSA-N 395.418 4.443 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2 56542332 KHGGYSUQHNOZGY-UHFFFAOYSA-N 377.366 4.254 0 40 GIAB COc1ccc(N(C)C(=O)c2ccc(C3SCCS3)cc2)cc1OC 58026704 RITUGCZDGZXFDF-UHFFFAOYSA-N 375.515 4.459 0 40 GIAB CCOc1cc(CNC[C@H](c2ccco2)N2CCCC2)cc(Cl)c1OC 60829470 LCSKPJGEJUSCKF-QGZVFWFLSA-N 378.900 4.267 0 40 GIAB O=C(Nc1nc2c(s1)CCC2)C1(c2cccc(C(F)(F)F)c2)CCOCC1 64853540 NYHGCPUCGBTXKD-UHFFFAOYSA-N 396.434 4.338 0 40 GIAB Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccccc2)CC3=O)cc1C 64959338 JKNBHLQYDWXVIX-KRWDZBQOSA-N 386.451 4.157 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)NC1(c2ccccc2)CCC1 65621070 IWCVYSWJUDWEOA-UHFFFAOYSA-N 385.895 4.378 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@H](C)c1cccc(Cl)c1)c1c(F)cccc1F 66272554 QREZQHUMMSTWEK-PIGZYNQJSA-N 380.822 4.063 0 40 GIAB Cc1cc(C)n(-c2ccc(CNC(=O)CCn3cccc3)c(C(F)(F)F)c2)n1 72307108 AWUZADANJJJVJI-UHFFFAOYSA-N 390.409 4.016 0 40 GIAB Nc1cccc(C(=O)N2CCC[C@@H](c3cccc(-c4ccc(F)cc4)n3)C2)c1 72361044 AHYBAXVARMWPJJ-GOSISDBHSA-N 375.447 4.490 0 40 GIAB O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1cc(Cl)ccn1 84605661 ZVERTGGYORCVMO-LJQANCHMSA-N 394.837 4.395 0 40 GIAB Cc1sc(-n2cccc2)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1C 89558786 SXEZGKGTPFINQB-UHFFFAOYSA-N 376.485 4.271 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCC[C@H](c2ncc[nH]2)C1 95405689 YSCQDSZUPPIQJT-ROUUACIJSA-N 390.487 4.409 0 40 GIAB Cc1nc(NCc2cnc(CC(C)C)s2)ccc1I 95945583 FRYKSSMTWHDRCV-UHFFFAOYSA-N 387.290 4.262 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12 97134579 ARKWAZREEVBCIH-UHFFFAOYSA-N 399.834 4.166 0 40 GIAB COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)cc1O 100142782 DESGGRXXSPYQNB-NVXWUHKLSA-N 392.503 4.003 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2cccc(F)c2)c1 100426508 CCMWHUCOGUKBCH-SFTDATJTSA-N 395.478 4.482 0 40 GIAB CCCCCCn1c(=O)c(C(=O)Nc2nc(C)cs2)c(O)c2ccccc21 100534608 RRAHSACVZVCTQT-UHFFFAOYSA-N 385.489 4.305 0 40 GIAB COc1ccc2sc(N3C(=O)C[C@H](Cc4cc(C)cc(C)c4)C3=O)nc2c1 103442236 GTUUZHYQDQDFDJ-HNNXBMFYSA-N 380.469 4.044 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 222973591 XLQJRJKYILAJPT-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)NCc1nc(-c2cccs2)no1 223126645 YCYCBGXTQMXZFQ-UHFFFAOYSA-N 397.884 4.140 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223141403 XPZCDMIMHCOWLP-ROUUACIJSA-N 384.495 4.009 0 40 GIAB CC[C@H](NC(=O)COc1cccc2c1CCCC2)c1ccc(OC)c(OC)c1 223192968 HFVVFGGQLXANGT-IBGZPJMESA-N 383.488 4.229 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 223199323 JQSOSAYKQJKEDC-UONOGXRCSA-N 377.868 4.310 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc(C)c2)cc1 223295034 AZPBSHIZLQANQD-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223339995 KQTAYDFZWDVVRD-RTBURBONSA-N 380.517 4.404 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 223736622 VUXRYACDVVWEDV-ROUUACIJSA-N 385.504 4.478 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2ccc(F)cc2)c1 224229610 VTZCYDGHXRGSOR-AKGOGDBKSA-N 392.430 4.375 0 40 GIAB COc1ccc(O[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1 225153809 IIOQNFMCCNWQIO-CYBMUJFWSA-N 386.473 4.059 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 225200169 ZIAQRUCXTJRRRX-LJQANCHMSA-N 398.522 4.319 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccccc2OC)c1C 225550969 ZQDLTZRSPFZQBB-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB c1cc(-c2ccncc2)n2cc([C@@H]3CN(Cc4ccsc4)CCO3)nc2c1 306144424 ZERZCBNKNLUPLN-FQEVSTJZSA-N 376.485 4.031 0 40 GIAB CCOc1cc(C(=O)O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408550910 IGZKOWGJIHVIPH-UHFFFAOYSA-N 384.215 4.108 0 40 GIAB O=C(N[C@H]1CCOC2(CCCCC2)C1)c1csc(Cc2cccc(F)c2)n1 503377530 UVXJSHSUWBUNHT-KRWDZBQOSA-N 388.508 4.485 0 40 GIAB O=C(C1CCc2ccccc2CC1)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21 529364481 JYEHSDQIQBSGMT-SGNDLWITSA-N 375.512 4.213 0 40 GIAB COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 575615580 QYIUHKWERMETBB-UHFFFAOYSA-N 395.484 4.413 0 40 GIAB Cc1ccc(NC(=O)Nc2cccc3c2CCN(Cc2cnc(C)o2)C3)cc1 585123883 KCSDDWMLQWZDEJ-UHFFFAOYSA-N 376.460 4.494 0 40 GIAB O=C(Nc1ccc(CCN2CCCCC2)cc1)c1ccc(Cn2ccnc2)cc1 617345299 KIMAVGQFHMAEEZ-UHFFFAOYSA-N 388.515 4.212 0 40 GIAB CC(C)N1CCc2nc(NC(=O)c3csc(C(F)(F)F)c3)sc2C1 626427262 JWMQOMJQNZBLDP-UHFFFAOYSA-N 375.441 4.242 0 40 GIAB O=C1COc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc2N1 642163546 OXVLDCYZDNKGHA-UHFFFAOYSA-N 375.428 4.020 0 40 GIAB Cn1cc(CCC(=O)N2CCCCCCCc3ccccc3OCCC2)cn1 643584563 QOBYZTOMPIDWBS-UHFFFAOYSA-N 383.536 4.157 0 40 GIAB C[C@@H](N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)c1ccc(C(F)F)nc1 657972653 SVYXNNUYWKQQQA-WBMJQRKESA-N 387.409 4.082 0 40 GIAB COc1ccccc1NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 36741935 BMYDJMDBTJVCTG-UHFFFAOYSA-N 376.391 4.063 0 40 GIAB COc1ccc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)cc1Cl 7901957 PJPOHQAMUZALJA-UHFFFAOYSA-N 384.810 4.021 0 40 GIAB COc1ccc(Nc2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)cc2)cc1 17593108 CIORZVPDYAYKFM-UHFFFAOYSA-N 393.487 4.026 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C)cc2c1 875746 MEHBJHRBXXOKQL-UHFFFAOYSA-N 396.468 4.401 0 40 GIAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)c3ccc(F)cc3)n12 928497 SUFDXFQXEIXMFE-UHFFFAOYSA-N 381.432 4.314 0 40 GIAB COc1ccc(CCNC(=O)c2cc(-n3cccc3)ccc2Cl)cc1OC 20720808 KCUOAYNFBPFYKK-UHFFFAOYSA-N 384.863 4.120 0 40 GIAB CC[C@H]1CCc2sc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1 4801172 NTHQJSNNBWLOTD-KBPBESRZSA-N 387.501 4.456 0 40 GIAB CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 7360891 BNGIBSFOWSEYBD-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB C[C@H](NC(=O)CCCCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 102233550 MRLNRUXQOYGTBZ-XLDZWDMJSA-N 388.596 4.429 0 40 GIAB COCCOc1cc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)ccc1OC 46446942 GLBSBXVWUUIGAE-ZDUSSCGKSA-N 375.490 4.159 0 40 GIAB COc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(OC)c3)cc2)c1 2753043 UHVGQMSTKRPOGN-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB COC(=O)n1c(C)c(Br)c2cc(OC)c(Br)cc21 629138 DJQSBRFYRPGYOO-UHFFFAOYSA-N 377.032 4.098 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 707608 CGYUQYANLXFENR-MRXNPFEDSA-N 376.243 4.260 0 40 GIAB O=c1[nH]c2ccccc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccccc1 9242915 GHPBBXRDNJNPNF-UHFFFAOYSA-N 396.512 4.052 0 40 GIAB Cc1ccc(C(=O)N[C@@H](SC2=NCCS2)C(Cl)(Cl)Cl)cc1 973550 DKCHKANGCGBTEO-NSHDSACASA-N 383.753 4.257 0 40 GIAB CN(Cc1csc(-c2ccccc2Cl)n1)Cc1nc2ccccc2c(=O)[nH]1 23992168 LFACZFHJBAUCIY-UHFFFAOYSA-N 396.903 4.332 0 40 GIAB O=C(Oc1ccccc1Cc1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1 24017162 FMHHJXVTSZPNLV-UHFFFAOYSA-N 385.419 4.150 0 40 GIAB COc1cccc(F)c1-c1nc(C)c(C(=O)Nc2ccc(NC(C)=O)cc2)s1 12390147 DMEYEZLEBLPNAD-UHFFFAOYSA-N 399.447 4.477 0 40 GIAB Cc1oc(-c2ccccc2)nc1CSc1nnc(-c2ccc(F)cc2)n1N 12474578 HJWXJCFCMRSYAH-UHFFFAOYSA-N 381.436 4.054 0 40 GIAB O=C(Nc1nccs1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1 56333413 YUFJSRNNMCFYIQ-HNNXBMFYSA-N 380.473 4.179 0 40 GIAB COc1ccc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)nc2c1 12556274 BXRZTMMYCYJTQH-UHFFFAOYSA-N 389.499 4.131 0 40 GIAB c1ccc(-c2cn3nc(NCc4ccc(Cn5cccn5)cc4)sc3n2)cc1 12520484 FUCQCFUIKISIFG-UHFFFAOYSA-N 386.484 4.315 0 40 GIAB CCCO[C@H]1CCCN(C(=O)c2nn(-c3ccccc3)cc2OCC(C)C)CC1 108232255 VSLWYBKHJUGLPC-FQEVSTJZSA-N 399.535 4.328 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(F)c(F)c1)O[C@H](C)C2 12562563 PTZNTNIATGHFIK-VXGBXAGGSA-N 376.403 4.126 0 40 GIAB COc1cc(F)ccc1NC(=O)c1cnn(-c2ccc(Br)cc2)c1 44486941 PUNMVZBGEQSZSQ-UHFFFAOYSA-N 390.212 4.035 0 40 GIAB CSc1ccc(CN(C)Cc2nc3ccc(Cl)cc3n2CCO)cc1 57825599 QNQKLLJKKOYIIX-UHFFFAOYSA-N 375.925 4.036 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccc(N4CCCC4=O)cc3)o2)cc1 10084932 PEJLNKYYGFPHGM-UHFFFAOYSA-N 389.455 4.348 0 40 GIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCC2CCCC2)CC1 58162603 QNTHBOZJZDWZEN-KRWDZBQOSA-N 375.532 4.115 0 40 GIAB CC(=O)[C@H](C)Oc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1C 2119927 PNFSLZSIGLSCHG-AWEZNQCLSA-N 390.391 4.231 0 40 GIAB biogenic Cn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(Cl)c1 2340640 PHZAAQQCITYBLB-UHFFFAOYSA-N 394.834 4.145 0 40 GIAB CCCc1noc(CSc2nc3sccc3c(=O)n2-c2ccccc2)n1 12648003 MJSGFPMCPDKXDJ-UHFFFAOYSA-N 384.486 4.075 0 40 GIAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(F)cc1F 3316746 SFLPDRNRQXOYFP-UHFFFAOYSA-N 390.411 4.079 0 40 GIAB O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CCCCCC1 3317210 DATVAUJGHFPCLM-UHFFFAOYSA-N 388.689 4.098 0 40 GIAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)C1 12791822 VSEVVOBRZAWQMM-GFCCVEGCSA-N 394.338 4.390 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc2c(s1)-c1ccccc1CC2 12823324 LHPUCQNGLLDUKW-UHFFFAOYSA-N 394.471 4.364 0 40 GIAB COc1ccc(Br)c(C(=O)OCc2cc(C(C)=O)ccc2OC)c1 3519565 SPVYFWADHNEWMI-UHFFFAOYSA-N 393.233 4.026 0 40 GIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)[C@H]12 17986792 MILHJPVJLGNWJU-VVFCZOMOSA-N 379.843 4.273 0 40 GIAB Cc1ccc(CN(C)C[C@@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)o1 6082993 ALFNPRBMXJTCFF-QPPBQGQZSA-N 379.500 4.495 0 40 GIAB CCN1c2ccc(C(=O)Nc3ccc(F)cc3)cc2-c2ccccc2S1(=O)=O 64762087 UMKRLMQMEXERFZ-UHFFFAOYSA-N 396.443 4.274 0 40 GIAB COc1cccc(NC(=O)c2c(N)n(C(=O)c3ccc(C)cc3)c3ccccc23)c1 28535512 IMPPCDXHQQWNJE-UHFFFAOYSA-N 399.450 4.481 0 40 GIAB COc1ccc([C@@H](C)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F 14253862 GSRDIRHHZOBXNT-SECBINFHSA-N 378.252 4.181 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCc3cccc(F)c3)ccc12 5451478 IUZUOGRSJXPPCZ-HNNXBMFYSA-N 397.446 4.011 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1C 6549470 CSBYINLGXXRABE-UHFFFAOYSA-N 394.500 4.267 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2[nH]1 6649676 MKUWVXPQXJZRFL-LBPRGKRZSA-N 382.514 4.484 0 40 GIAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c(C)n1C1CC1 4791019 IYQROCGQVIMORD-UHFFFAOYSA-N 386.546 4.196 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2nonc2-c2ccc(F)cc2)ccc1Cl 9184263 FWPSCLNEBDKUMJ-NSHDSACASA-N 375.787 4.244 0 40 GIAB CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)c1C 5788513 MDQTXZWVDBYTGB-UHFFFAOYSA-N 385.489 4.082 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)n2)cc1 5867607 XAXIZKSPXIMOEC-SNVBAGLBSA-N 392.406 4.317 0 40 GIAB Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3Cl)CC2)c(C)s1 6912236 LDGGLXCJCHYQDV-UHFFFAOYSA-N 390.936 4.330 0 40 GIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 19159945 WFYHCQFIQCHTJA-UHFFFAOYSA-N 398.591 4.184 0 40 GIAB COc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(OC)c1 7063862 OKUJWBPPMDJAKO-QPJJXVBHSA-N 389.835 4.170 0 40 GIAB COc1cc(SC)ccc1C(=O)NCc1ccc(CN2CCCCC2)cc1 7447620 AAZYALJQZHKXPB-UHFFFAOYSA-N 384.545 4.333 0 40 GIAB C[C@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1 9336776 LALKBUXFUNJFON-KSKOPSKJSA-N 394.515 4.333 0 40 GIAB O=C(CNc1ccccc1Oc1ccccc1)NC(=O)NCCc1cccs1 9314813 JYYZOSJUSLVSLZ-UHFFFAOYSA-N 395.484 4.021 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC[C@H]1c1nc2ccccc2s1 9578084 NINVBZOCJZSRAH-DXRVJIQQSA-N 380.517 4.414 0 40 GIAB CC(C)Cc1noc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)n1 71889678 PLXYWFUQMBCVCN-KRWDZBQOSA-N 393.491 4.088 0 40 GIAB CC[C@H](c1ccccc1)N(CC(=O)OC)C(=O)Cc1c[nH]c2cc(F)ccc12 89947875 IEMCMXVVFOVEHR-HXUWFJFHSA-N 382.435 4.002 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1C 409178888 JIRUWPHFWVJXMV-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cc(C)cc(OCCC(=O)N2CCc3c(CN4CCCC4)cccc32)c1 72306391 XEUITRYKHJZPNQ-UHFFFAOYSA-N 378.516 4.257 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3Cl)C(=O)[C@H]2C1 408687030 TXTKMOPGUIDLFA-HOCLYGCPSA-N 394.858 4.438 0 40 GIAB O=C(NC1CC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703384 FOJRGBJZDDIHRI-HXUWFJFHSA-N 386.904 4.006 0 40 GIAB O=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1cccc(Cl)c1Cl 409386050 QRUWISIPKJHTEZ-UHFFFAOYSA-N 393.299 4.433 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCC(F)(F)F)nc2)c1 32906488 QZGDHHVDYAMRDW-UHFFFAOYSA-N 395.381 4.260 0 40 GIAB O=C(NC[C@@H](CO)Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1 1562168821 KCFZEYAVNOBHKK-ZDUSSCGKSA-N 386.801 4.332 0 40 GIAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3nccs3)c12 36616650 KJVDOBQFROAZAS-UHFFFAOYSA-N 375.457 4.315 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219360178 YBKNTIADHQUHBX-VQTJNVASSA-N 399.487 4.280 0 40 GIAB COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccccc23)cc1 64471741 MNDVRTQBQCLJBG-UHFFFAOYSA-N 379.485 4.176 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(C[C@@H]1CCC=CO1)[C@@H]3c1cccnc1 72341983 IQNCEWVYHGYEEK-FDDCHVKYSA-N 375.472 4.212 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccccc3F)CC2)c1 44911900 HLDNSGMWSHWIEP-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB CC[C@H](CNC(=S)Nc1cccc(N2CCCC2=O)c1)Cc1ccccc1 225633507 HLYDYJBJBKOQTM-KRWDZBQOSA-N 381.545 4.369 0 40 GIAB Cc1ccc(-c2nc(C)cc(OCC(=O)NCc3ccccc3Cl)n2)cc1 49007012 IVBRBQJKGARHSA-UHFFFAOYSA-N 381.863 4.109 0 40 GIAB Cc1nc2cc(NC(=O)[C@H](CC(C)C)n3cccc3)ccc2n1CCCN(C)C 575443031 NBKNJWJLDVVYAN-QFIPXVFZSA-N 395.551 4.324 0 40 GIAB Cc1cc(C)cc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223132775 QTYPALUMOIRKFH-HXUWFJFHSA-N 394.559 4.220 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1 225790206 HULPIDCZQBBFNU-INIZCTEOSA-N 386.517 4.152 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1 224177006 MULNGQHKUWOWRE-UHFFFAOYSA-N 378.708 4.309 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 223118232 FNRCDOOKFXCGQN-OAQYLSRUSA-N 386.923 4.072 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222711143 XBCVXRYESYJIQR-SUMWQHHRSA-N 375.852 4.146 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)C3CCC3)CC2)c2ccccc21 96242353 QLOMNPJZLZANOX-LJQANCHMSA-N 382.548 4.093 0 40 GIAB CN(C)C(=O)C[C@H]1CC2(CCN(Cc3ccsc3)CC2)Oc2ccccc21 96053148 PJUBIRHBTMTABH-SFHVURJKSA-N 384.545 4.127 0 40 GIAB CCc1cccc(NC(=O)N2CC[C@@]3(C[C@H]3C(=O)Nc3cccc(F)c3)C2)c1 96227281 PGDJIFZZRJJXMP-SIKLNZKXSA-N 381.451 4.271 0 40 GIAB C[C@]1(c2cc[nH]n2)CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257227081 FNNQDDZHFVQIIC-QHCPKHFHSA-N 375.472 4.329 0 40 GIAB CCCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3S[C@H](C)CN31)OCO2 260763088 IKIPGGZFXIEIDM-CAYVGHNUSA-N 397.500 4.188 0 40 GIAB COc1ccc2ccccc2c1CNCc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1 67669051 RCWDAGYDBGKDRM-HDICACEKSA-N 391.515 4.147 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)COc2ccc(Br)cc2)cc1 11170512 GGOVNEZOTZRHFI-ZDUSSCGKSA-N 378.266 4.104 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)OCCOc2ccccc2F)c1 11517334 KOCOSWGXJUBJSN-UHFFFAOYSA-N 385.391 4.245 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 12918093 ACVREHHSFIJOBE-LBPRGKRZSA-N 382.407 4.258 0 40 GIAB Cc1c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 12947049 FUPLTJWFUSMWQE-JOCHJYFZSA-N 394.515 4.064 0 40 GIAB COc1ccc(OCCN(C)C(=O)c2sc(-c3ccccc3)nc2C)cc1 13002274 ZYYKNDGETLLXDS-UHFFFAOYSA-N 382.485 4.278 0 40 GIAB CC[C@H]1CCCCN1CCCNS(=O)(=O)Cc1ccc(Cl)cc1Cl 13674609 GAOOBGXLVBTDDL-INIZCTEOSA-N 393.380 4.067 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)on1 19120013 KANKZJWUGWDPEO-QGZVFWFLSA-N 398.894 4.325 0 40 GIAB COc1ccccc1/C=C/CN1CCC2(CC1)OCCc1cnc(C(C)C)nc12 19454237 PSROKMSYSWWVSW-SOFGYWHQSA-N 393.531 4.186 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](c3cc4ccccc4cn3)C2)c(OC)c1 19551908 QMEVSULUUPTAKH-GOSISDBHSA-N 376.456 4.272 0 40 GIAB CNc1cc([C@@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2cccnc2)n1 19592205 INMPBUZTAKQRAO-GOSISDBHSA-N 377.467 4.099 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)NCc1ccc(-n2ccnc2)cc1 19932545 QVHCFMXNPSZMKD-UHFFFAOYSA-N 389.883 4.214 0 40 GIAB O=C1CC[C@@H](c2nc(-c3ccc(-n4cc(Cl)cn4)c(F)c3)no2)n2cccc21 516213667 AEMRMUXYRUQPDE-INIZCTEOSA-N 397.797 4.082 0 40 GIAB Cc1nnc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)s1 9245234 VSUQOAMASUKYPT-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccc4nc(C5CC5)cn4n3)c2)cs1 1889040939 NCYGMIMKNTVPLV-UHFFFAOYSA-N 375.457 4.291 0 40 GIAB CC(=O)N1CCC[C@]1(Cc1ccccc1-c1ccccc1)C(=O)NC1(C)CCC1 2037834558 PURYPESXCQLBED-VWLOTQADSA-N 390.527 4.336 0 40 GIAB Cc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1 4851217 DPGIZHKBBYTGCS-UHFFFAOYSA-N 399.501 4.221 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O 5329307 UTCPUBDVECFKDF-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)c4ccccc4C)c3)csc2n1 11768141 CWOQHOXWUYJBER-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(C)c(C)c3)cc21 17286564 YKCVXMOVNSASOA-UHFFFAOYSA-N 386.517 4.048 0 40 GIAB Cc1cc(NC(=O)CCOc2ccccc2)n(-c2nc3ccccc3s2)n1 21684325 FAIYLWPALGTDKE-UHFFFAOYSA-N 378.457 4.198 0 40 GIAB O=C(CCc1ccccc1Br)NC[C@@H]1CCCN1c1ccccc1 211118241 MOWHJLWVJFEKQO-SFHVURJKSA-N 387.321 4.167 0 40 GIAB COc1cc2c(cc1CN[C@H](Cc1cccs1)c1nc(C)cs1)OCO2 19240077 CITQUIULVIXKOI-OAHLLOKOSA-N 388.514 4.324 0 40 GIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C[C@@H]1COc2ccccc2O1 31174030 AIBLRAGWWCOTQL-MRXNPFEDSA-N 385.851 4.052 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)C1CCN(C(=O)c2ccoc2)CC1 31803488 BKASSVPHLQMXOW-IBGZPJMESA-N 386.517 4.241 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CCCCC3)n2C)cc1 906766 ZMFDPWAIHOEMCO-CQSZACIVSA-N 386.521 4.185 0 40 GIAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccccn4)n3)ccc21 1238240 UCEVCEDLYOTUTJ-UHFFFAOYSA-N 392.484 4.003 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1O 1416490 AMTQBJZVPVOKGP-LZYBPNLTSA-N 393.823 4.430 0 40 GIAB CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC1CCCCCCC1 1456968 WMKHBKQDIADBTG-FQEVSTJZSA-N 386.492 4.369 0 40 GIAB CC(=O)c1c2c(cc3c1C[C@@]1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCC4)CCC2 1622958 BXROPVDEWARMDH-AREMUKBSSA-N 386.491 4.449 0 40 GIAB O=C(NCC[C@H](CNC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 1666969 HYKGFVNRROQAFN-NRFANRHFSA-N 386.495 4.095 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2F)OC1=O 2317981 BAHDYRNINSCZEK-BOPFTXTBSA-N 381.794 4.318 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccc2F)cc1 2622406 MEXSZSFSTIPJNF-UHFFFAOYSA-N 396.491 4.096 0 40 GIAB Cc1cccc(N2CCN(C(=O)/C=C/c3ccc(Br)o3)CC2)c1C 2653863 SVFZTNAWMCXXEM-VQHVLOKHSA-N 389.293 4.021 0 40 GIAB O=C(COc1ccccc1F)Nc1nnc(SCc2ccc(F)cc2)s1 2656749 CDEGAPUMDLFHDZ-UHFFFAOYSA-N 393.440 4.126 0 40 GIAB COc1ccc(COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1F 2663650 ARNQPKMCIQCGHE-ZRDIBKRKSA-N 380.419 4.393 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)cc1Cl 3216326 UKBKWXSBJBUNJA-LBPRGKRZSA-N 378.255 4.057 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 3388799 YIBUARCOXTWTCM-KRWDZBQOSA-N 388.467 4.367 0 40 GIAB C[C@@]1(c2nc(-c3ccc(C(F)(F)F)cc3)no2)Oc2ccccc2NC1=O 4089333 WARMORZGUHRQHU-QGZVFWFLSA-N 375.306 4.002 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1cccc(Br)c1 4117479 UBJZXUVRNFZHFK-CTDFXDFQSA-N 383.289 4.086 0 40 GIAB Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc1Cc1ccccc1 4485570 DVCKYAZDIOKMSL-AWEZNQCLSA-N 395.484 4.157 0 40 GIAB Cc1ccc(SCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 4496468 GQZSHOQYXFOBMN-UHFFFAOYSA-N 383.542 4.046 0 40 GIAB COc1ccc(CNCC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)cc1OC 4769658 OBUCWJVKGWIGLC-RNHFSVANSA-N 396.575 4.482 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(C)=O)cc1 4816859 HUSDIEPWXUFUSZ-OALUTQOASA-N 382.851 4.027 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1Cl 4860818 FSWYCPRIRZDSKE-UHFFFAOYSA-N 376.869 4.076 0 40 GIAB CC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2 4965745 DUODFXTYKBMTBR-UHFFFAOYSA-N 384.451 4.058 0 40 GIAB COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2c2ccsc2)cc1 5451485 MLCZDYQWVPEVSK-FQEVSTJZSA-N 396.443 4.017 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(C)cc1 5478329 NKSXSZBLJPDLSH-UHFFFAOYSA-N 395.532 4.070 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc(Cl)cc1 5482824 GBWDFKLTDJBYPK-AWEZNQCLSA-N 375.787 4.325 0 40 GIAB O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1ccccc1-c1ccccc1 5528274 ZEJXQHBGFVPUHC-UHFFFAOYSA-N 387.468 4.265 0 40 GIAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccc(Cl)cc1 5530847 SFTDCPSLBGVJNX-VQIMIIECSA-N 386.904 4.005 0 40 GIAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2cccs2)no1 6868038 HHBFICWCSQZKRJ-UHFFFAOYSA-N 375.203 4.334 0 40 GIAB Cc1ccc(CCNC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 6942217 KTXDLTFNTRXKOO-UHFFFAOYSA-N 384.277 4.120 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(C)c(C)c3)C2=O)c1 6967254 NHHRAKARHFRHHQ-HYARGMPZSA-N 385.467 4.495 0 40 GIAB C[C@@H](NC(=O)Cc1csc(-c2cccnc2)n1)C12CC3CC(CC(C3)C1)C2 7814238 RLHQMZSAUIYOBD-XSXQVXRUSA-N 381.545 4.469 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 8492777 GRSSMKPGHGGMLI-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB Clc1cccc(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)c1Cl 8904547 BYBREQKPODTKBC-UHFFFAOYSA-N 390.274 4.359 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1csc(NC(=O)Nc2ccccc2)n1 9317220 KIELOTUNMHSWAV-CYBMUJFWSA-N 378.457 4.379 0 40 GIAB COc1ccc(F)cc1C(=O)COC(=O)c1csc(-c2ccc(C)cc2)n1 10719556 WQEFDZSGVUBTES-UHFFFAOYSA-N 385.416 4.306 0 40 GIAB COc1ccc2nc(-c3cccc(NC(=O)c4ccccc4Cl)c3)cn2n1 11693386 HNFLTFNLKSALRQ-UHFFFAOYSA-N 378.819 4.311 0 40 GIAB CCCn1cc(C(=O)N[C@H]2[C@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)c(C)n1 12162332 AOMCKVHZBBIKKN-WAGURGNTSA-N 381.520 4.312 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1cc2ccccc2[nH]c1=O 12517490 DWKQMJZRZBHVEU-UHFFFAOYSA-N 398.466 4.319 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 12588980 NMPKULHCOYOPHW-UHFFFAOYSA-N 383.366 4.003 0 40 GIAB CCC(C)(C)NCC(=O)Nc1c(Br)cc(C)cc1Br 12785150 ADEPIYQWSRSZHZ-UHFFFAOYSA-N 392.135 4.237 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1c(F)cccc1F 12974424 KVEKJIGGKOJVLB-UHFFFAOYSA-N 385.439 4.457 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3ccnn3Cc3ccccc3Cl)cnc21 12982844 ZRGBVNRQFCMPCN-UHFFFAOYSA-N 394.866 4.163 0 40 GIAB O=C(Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)NCc1cccs1 13716573 LYDZFKXFVGLSHE-UHFFFAOYSA-N 398.915 4.442 0 40 GIAB CCOC(=O)c1ccsc1NC(=O)Cc1csc(-c2ccc(F)cc2)n1 14202361 MKBPXYJRAJLILA-UHFFFAOYSA-N 390.461 4.369 0 40 GIAB COc1ccc(CN(C)Cn2nc(-c3cccnc3)n(C3CC3)c2=S)cc1F 14672525 NNXLZSDAGBFAPU-UHFFFAOYSA-N 399.495 4.048 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 15882992 PKYZRTLPLQZYSR-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c1 16297619 BOBRCVIUKSPSPP-UHFFFAOYSA-N 383.542 4.451 0 40 GIAB O=C(c1ccccc1)N1CCC(NC(=S)Nc2ccc(F)c(Cl)c2)CC1 16705137 KVWUSJHVXGPOQZ-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Cl)cc1Cl 16780243 SEZIXYILKYUZSG-UHFFFAOYSA-N 383.300 4.304 0 40 GIAB O=C(NCCCN1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 17812397 QFGDNJQHLHVUAY-UHFFFAOYSA-N 388.515 4.145 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)cc2)cc1 18106404 VIYNPWILURWZPA-OALUTQOASA-N 394.858 4.269 0 40 GIAB CNC(=O)[C@H](C)Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 19296919 WSYJYLMDQDFKDN-LBPRGKRZSA-N 393.434 4.330 0 40 GIAB COc1ccccc1-c1nnc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)o1 19928793 NNVCXGCPVZWBLG-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)Cc2cccc(F)c2)nc1 22342722 DMWBIGNAJWFQJV-UHFFFAOYSA-N 399.491 4.072 0 40 GIAB CCc1nc(COC(=O)c2nccnc2-c2nc3ccccc3s2)cs1 22747125 KBQJQLLGSLQCNE-UHFFFAOYSA-N 382.470 4.129 0 40 GIAB Cc1ccc(C)c(Sc2ncccc2C(=O)OCC(=O)N2CCCCC2)c1 22859484 AZMKWJZUHDTBCU-UHFFFAOYSA-N 384.501 4.019 0 40 GIAB Cc1sc2nc(CN3CCOCC3)nc(SCc3ccccc3)c2c1C 23216382 PZFDIAAWAXDLSZ-UHFFFAOYSA-N 385.558 4.433 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 25470290 PDAMEJCBVIIIRS-LBPRGKRZSA-N 382.261 4.431 0 40 GIAB COc1ccc(CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C2CC2)cc1 26385359 AZHDKXMIYVTZHP-UHFFFAOYSA-N 387.863 4.315 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1ccccc1C(=O)NCC(C)C 29761772 OMEBFTKOSGWOTP-UHFFFAOYSA-N 376.456 4.487 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2C)OCO4)c(OC)c1 31430157 CWGZLDXNHSPGLY-SBQFXOPASA-N 397.471 4.015 0 40 GIAB Cc1nc2ccccc2nc1CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32751492 GXPBDTCAEQKKED-OAQYLSRUSA-N 375.472 4.437 0 40 GIAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3ccc(C(C)=O)cc3)cc12 32777880 RVVWBZHZQUOIMU-UHFFFAOYSA-N 395.411 4.138 0 40 GIAB CSCc1ccc(C(=O)NCCCc2cn(-c3ccccc3)nc2C)cc1 32912115 OQGLNBBWVDVYQX-UHFFFAOYSA-N 379.529 4.406 0 40 GIAB CCc1nnc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)s1 33244996 NGXUZPKPKFKGFN-UHFFFAOYSA-N 375.457 4.206 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 33572063 AAGKZJKVANIOFD-OAQYLSRUSA-N 392.455 4.314 0 40 GIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3[C@@H](C)CCC[C@@H]3C)cn(C3CC3)c12 36576365 GUEJIYSJWURIGE-RYUDHWBXSA-N 390.430 4.026 0 40 GIAB Cc1c(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cnn1C 36614170 GEEMZWNQURGEKN-UHFFFAOYSA-N 381.789 4.470 0 40 GIAB O=C1CCCN1CCOc1ccccc1CN1CCC[C@H]1c1cccc(F)c1 36752994 QEHZPHOBHKJQAO-NRFANRHFSA-N 382.479 4.164 0 40 GIAB Fc1ccccc1CSc1nnc(CN2CCCC2)n1Cc1ccccc1 39974782 KOXMTWWAWHTNTD-UHFFFAOYSA-N 382.508 4.354 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2occc2-c2ccccc2)CC1 40052671 DAWAUZXHPWCCKS-UHFFFAOYSA-N 394.858 4.198 0 40 GIAB COc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCCC3)cc1 45932810 BZSXLVNTXLFDHE-UHFFFAOYSA-N 382.460 4.377 0 40 GIAB C[C@@H]1CCC[C@@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@H]12 48331393 BDPKJFSLBSZPBD-HBUWYVDXSA-N 379.426 4.482 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc(CN2CCCC[C@H]2C)cc1)c1cccs1 48367140 MKRGJHJYJFYREU-UZLBHIALSA-N 399.560 4.329 0 40 GIAB Cc1cccc(C)c1Oc1ccccc1NC(=O)c1cnc2sccn2c1=O 56209198 HKPSWBOKARVVBW-UHFFFAOYSA-N 391.452 4.417 0 40 GIAB CCn1c(-c2ccco2)nn(CN2CCN(c3cccc(C)c3C)CC2)c1=S 56552741 WWRFGWVGJNBTGH-UHFFFAOYSA-N 397.548 4.091 0 40 GIAB CC(C)COc1ccc(CNC(=O)NCCCCN2CCC[C@@H](C)C2)cc1 58168670 DPJYAGVTKWHTRS-LJQANCHMSA-N 375.557 4.033 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1cc2ccccc2[nH]1)c1cccs1 58901105 VBKVZHRFHZSXMT-UHFFFAOYSA-N 375.453 4.412 0 40 GIAB Clc1ccc(C2(c3nnc([C@@H]4COc5ccccc5O4)o3)CCOCC2)cc1 71889820 MMMUCLIAGKFGOQ-SFHVURJKSA-N 398.846 4.332 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349114 KBDKESLQIOHFKN-IBGZPJMESA-N 375.447 4.226 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1 89478519 QUVQFJWUIIWRBA-CYBMUJFWSA-N 377.456 4.302 0 40 GIAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(F)F 89990976 MFAWSQNMBJSASL-XNTDXEJSSA-N 389.354 4.040 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3cccc(Cl)c3)nnc12 100252225 ZWHWHTNSCJCFPW-DJJJIMSYSA-N 388.924 4.431 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1F)c1cccc(F)c1 100426462 NLTVDPJNCVOXFG-ROUUACIJSA-N 399.441 4.312 0 40 GIAB O=C(c1cc2c(s1)CCC2)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 102357232 QBEAKQZVEMMVPX-OAHLLOKOSA-N 397.475 4.446 0 40 GIAB CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@]21C 118925687 KKWSHZSKHGWKNI-KBDIQPCYSA-N 376.537 4.137 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 222862806 HYIUVRCFBVZZOZ-ROUUACIJSA-N 397.573 4.328 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 223625271 KOTXPPKEPULCFO-QGZVFWFLSA-N 396.491 4.195 0 40 GIAB COc1ccc(S(=O)(=O)NC(C)(C)Cc2ccccc2)c(Cl)c1Cl 224936491 WSWRYMFFVDWTHR-UHFFFAOYSA-N 388.316 4.302 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@@H](C)c2ccccc2)c1 225139174 SASPLRVTFGKGNP-OSVNEOKWSA-N 388.467 4.279 0 40 GIAB O=S(=O)(Nc1c(F)cccc1C(F)(F)F)c1ccc(Br)cc1 228953845 HDBLDUWVFNRWBJ-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2 257207032 BGBHNOYHECPEBF-QPXQOZNCSA-N 395.572 4.178 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccnc2-c2ccc(C(=O)O)cc2)CC1 257313450 USMVARYPXOVIRZ-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB CCCOc1cc2c(cc1[C@@H]1[C@@H](c3ccccn3)N=C3S[C@H](C)CN31)OCO2 260763091 IKIPGGZFXIEIDM-SMHULIPUSA-N 397.500 4.188 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1 408564071 XKYFQKXCOSSOIW-UHFFFAOYSA-N 387.505 4.122 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2)c2ccccc2OC)cc1 408622220 BJTPTWMCAZMZAR-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)CCCOc1ccc(OC)cc1 408705530 IAMKJUAPGZVQPJ-UHFFFAOYSA-N 384.476 4.023 0 40 GIAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)NC3=O)cc2Cl)cc1 408919047 RXUPIGRGNNOCKI-OVCLIPMQSA-N 377.227 4.061 0 40 GIAB CCNCc1ccccc1NC(=O)N1Cc2ccc(C)c(Br)c2C1 659019528 PITKGNAZWWRMDX-UHFFFAOYSA-N 388.309 4.415 0 40 GIAB O=C(Nc1ccccc1OCc1ncc(Br)cc1Cl)C1CC1 663975495 DXMXNAYYKNCAAC-UHFFFAOYSA-N 381.657 4.425 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](O)c1ccc(-c2cccs2)cc1 1775977591 IYZRUTCXBBFYBR-GOSISDBHSA-N 387.888 4.297 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccco2)c1 45987686 GOUUIZXJRDKHKS-MAUKXSAKSA-N 385.464 4.249 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4[C@@H](C)CCC[C@@H]4C)n3c2c1 903066 TVYZPBMGDFTELO-HOTGVXAUSA-N 382.533 4.381 0 40 GIAB O=C(NC1CCCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918141 ZUBFRNHTMWEUEK-UHFFFAOYSA-N 392.381 4.461 0 40 GIAB O=C(Nc1ccccc1)C1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16695337 UFEKRXPNTSPAPB-UHFFFAOYSA-N 386.879 4.057 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 1650867 WQWYUQJWGKQWSU-UHFFFAOYSA-N 397.500 4.011 0 40 GIAB Cc1ccccc1-n1ncc(C(=O)Nc2cccc(Oc3ncccn3)c2)c1C 46291963 VQSXUDCZLDKLEV-UHFFFAOYSA-N 385.427 4.324 0 40 GIAB CCCc1ccc([C@@H](NC(=O)[C@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 32414416 IKAXGHWQTRQOTC-SFTDATJTSA-N 380.536 4.159 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1 3393300 HJGPEEUWTZTCQA-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB CCC(C)(C)NC(=O)COc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1 32579044 DJTPHPAEUZXAFV-UHFFFAOYSA-N 379.460 4.396 0 40 GIAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 4019115 HIWOMLWBWRGNCA-BVIHXZOGSA-N 376.865 4.149 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc4ccc(C)cc4cc3c2N)cc1 4126598 NCTPUXJAINMSEM-UHFFFAOYSA-N 377.469 4.279 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)c(C)c2c1 4524712 SVCGNVYVJNWYHP-IBGZPJMESA-N 393.439 4.100 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1 32721707 ZHONMYAOYRTCDZ-UHFFFAOYSA-N 379.485 4.162 0 40 GIAB Cc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c(C)c1 6681687 UTCQKUOEHLKHCB-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1cc2oc(=O)cc(C)c2cc1OS(=O)(=O)c1ccc2ccccc2c1 6922346 UBZUYPGZUSCGSO-UHFFFAOYSA-N 380.421 4.331 0 40 GIAB COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(OC)cc3)=NN2)cc1 6973437 IJZRDKWGZOFUCD-UHFFFAOYSA-N 387.439 4.146 0 40 GIAB Cc1ccc(N2C(=O)/C(=C\Nc3cccc(CO)c3)c3ccccc3C2=O)cc1C 102256447 UFSDPDLRVCNETK-UCQKPKSFSA-N 398.462 4.436 0 40 GIAB CC[C@@H](C(=O)OCC(=O)c1cc(C)n(-c2cc(C)on2)c1C)c1ccccc1 7650849 IJAHINUDQDWFNR-GOSISDBHSA-N 380.444 4.310 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)c1 11915545 XXLAKXBONJCDKU-UHFFFAOYSA-N 395.459 4.406 0 40 GIAB Cc1ccc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)cn2c1 32829671 HUFSOJBRFCDPDC-UHFFFAOYSA-N 380.375 4.311 0 40 GIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N1CCN(c2cccc(C)c2C)CC1 57669857 UCLZCQOWSPCVTH-FQEVSTJZSA-N 384.572 4.098 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=S)N2CCCC2)cc1 8278367 NHMXIXBDWZWPKD-UHFFFAOYSA-N 388.920 4.437 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)CCC2 8342285 MVVZBXNEBACVDD-UHFFFAOYSA-N 379.378 4.472 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(CC)C(=O)C(C)(C)CO3)cc1 8959487 ZGRLJTDFZFSTRO-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB COP(=O)(OC)c1nc(-c2cccs2)oc1NCc1ccc(C)cc1 16752220 GLZVJQOEQDQTQS-UHFFFAOYSA-N 378.390 4.435 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1cccc(F)c1 779323 UAXDOZNKYKEYRH-UHFFFAOYSA-N 398.419 4.049 0 40 GIAB COc1ccc(C(=O)Oc2cc(C(=S)N3CCCCC3)ccc2OC)cc1 866311 MKJDCRONAQKECL-UHFFFAOYSA-N 385.485 4.084 0 40 GIAB CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(C)o3)C[C@@H]2c2ccco2)cc1 12534018 MGIWTVYDGUATJO-LJQANCHMSA-N 391.427 4.173 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)NCc1ccccc1-n1ccnc1 20452999 GNDBKICQBXCZQP-UHFFFAOYSA-N 389.883 4.214 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Br)cn1 21001855 IYMPQKCXIGKGDV-UHFFFAOYSA-N 376.037 4.412 0 40 GIAB Cc1cnc2c(S(=O)(=O)N[C@@H](C)c3ccccc3OC(F)F)cccc2c1 28055260 MAHRNUQCPVKSRT-ZDUSSCGKSA-N 392.427 4.184 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 2265965 RVQQFKPIMYRJEO-UHFFFAOYSA-N 390.917 4.112 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(Br)cc3)CCOC[C@H]12 91302699 NSAGYDBVHHRDGG-YJBOKZPZSA-N 382.298 4.117 0 40 GIAB in-vitro CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 2333885 KGNNYVBCJILLRA-UHFFFAOYSA-N 384.505 4.341 0 40 GIAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(F)cc1 10970311 GMDUBUPEJCLMKL-UHFFFAOYSA-N 383.448 4.038 0 40 GIAB C[C@H](OC(=O)c1cncc(Br)c1)C(=O)C12CC3CC(CC(C3)C1)C2 11028034 VTLHRGMRQANFDI-NZWMYCLXSA-N 392.293 4.175 0 40 GIAB Cc1sc2nc(SCC(N)=O)n(C3CCCC3)c(=O)c2c1-c1ccccc1 36646099 VKKAHCHBWHCVDC-UHFFFAOYSA-N 399.541 4.126 0 40 GIAB COc1cccc(-c2nc3nc4ccccc4nc3n2CCCOC(C)C)c1 2425929 WDPGDFMXAGSUQK-UHFFFAOYSA-N 376.460 4.470 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1 8286868 QRRSBSXCCWZTBV-UHFFFAOYSA-N 395.528 4.482 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1 3551490 SRARVPAOMCBTCU-UHFFFAOYSA-N 381.453 4.121 0 40 GIAB O=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)N2CCCC2)cc1 13012084 WMLFHVDLEVTUIJ-UHFFFAOYSA-N 397.525 4.263 0 40 GIAB O=C(COCc1nc2ccccc2s1)N[C@@H]1CCSc2ccc(F)cc21 8316148 WRXHBLJGZYBFPJ-CQSZACIVSA-N 388.489 4.305 0 40 GIAB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 8328079 GMIJSPZXOGVFNO-IBGZPJMESA-N 395.503 4.232 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1 5015174 AOTSRHFLPBMXOF-LBPRGKRZSA-N 397.891 4.469 0 40 GIAB CCCOC(=O)c1ccc2nc(C)c(CN(C)Cc3ccccc3)c(O)c2c1 8571838 PEFQSCJBUIUFHM-UHFFFAOYSA-N 378.472 4.448 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc2ccccc12 6581121 MANGZXAQBFJOHO-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB Cc1ccc(C(=O)[C@@H](OC(=O)CN2CCCCCC2=O)c2ccc(C)cc2)cc1 5539156 RHWQAZCXIJSTBC-DEOSSOPVSA-N 393.483 4.173 0 40 GIAB O=C1CC[C@H](CCNCc2cccnc2)N1CC1(c2ccccc2)CCCC1 14990127 SFCIQUKMDZUFDD-JOCHJYFZSA-N 377.532 4.064 0 40 GIAB Fc1ccc(NC(=S)N2CCC[C@@H]2c2nnc3ccccn23)cc1Cl 15154204 YWKCIGLLJBXQQH-CQSZACIVSA-N 375.860 4.056 0 40 GIAB COc1ccccc1NC(=O)Cc1nc(CSc2nc(C)cs2)cs1 5938122 AVTDEJZZZJSKEN-UHFFFAOYSA-N 391.543 4.390 0 40 GIAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)ccc1O 7565025 LZJMPIWNAICZMN-MFMIUCCHSA-N 383.444 4.108 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)c2Cl)cc1 7598813 XWWPDNALPBUKNH-UHFFFAOYSA-N 397.862 4.225 0 40 GIAB OCCCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1 9622556 OBFQFDACOZJRRL-UHFFFAOYSA-N 394.866 4.007 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)c1cccn1Cc1cccs1 84325691 RNEBKRHEJFIYHT-KRWDZBQOSA-N 382.533 4.357 0 40 GIAB CC(C)n1cc(S(=O)(=O)Nc2cccnc2Nc2ccc(Cl)cc2)cn1 84633201 KZKUFPDBRZAAET-UHFFFAOYSA-N 391.884 4.057 0 40 GIAB CC(C)C[C@H](NC(=O)CCc1ncc(-c2ccccc2)o1)C(=O)OC(C)(C)C 95415720 NAECYMDHLKZRIF-KRWDZBQOSA-N 386.492 4.147 0 40 GIAB Cc1cc(C)c2cc(C(=O)N3CCCC[C@@H]3c3nnc4n3CCCC4)[nH]c2c1 95408227 GPASFAPHKZAEFY-LJQANCHMSA-N 377.492 4.080 0 40 GIAB CC(C)[C@@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2 9955741 GJDBAXKVFULTOR-JOCHJYFZSA-N 393.487 4.178 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)N[C@H](c3ccc(F)cc3)[C@H]3CCCO3)sc2n1 89567518 IBMVXHKUZIYILV-SJLPKXTDSA-N 399.491 4.406 0 40 GIAB Cc1[nH]ncc1CCCN[C@@H](C)C[C@H]1CCCCCN1C(=O)OC(C)(C)C 89544535 YYHRZSGPILKHLO-QFBILLFUSA-N 378.561 4.199 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O 409209251 IIKXMIFYFUNCKI-VBEHJTROSA-N 399.468 4.226 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCCC3)cc2Cl)cc1 30859063 QMYTZTAHNULKDQ-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)Nc1ccc(F)cc1 33656467 LBRALFONZQUVGG-VDHUBAETSA-N 382.416 4.057 0 40 GIAB COc1cc(/C=C/C(=O)NCc2ccc(-c3ccc(F)cc3)o2)cc(OC)c1 32753607 UTQYBTFCHSTSGV-XCVCLJGOSA-N 381.403 4.433 0 40 GIAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccncc1 32609887 ZZZALMZYVFZCRT-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB COc1cccc(OC)c1CN(Cc1cccnc1)C1CC(C)(C)NC(C)(C)C1 36740523 SLIQFNGGONTXBF-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccccc3C(C)C)n2)cc1 219300127 YLUHQXAJFKFYIU-INIZCTEOSA-N 379.460 4.252 0 40 GIAB COc1ccccc1Nc1c(C(=O)N2CCSCC2)cnc2ccc(F)cc12 64471687 BMUSSSNDVAMPHX-UHFFFAOYSA-N 397.475 4.315 0 40 GIAB COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1 64471691 YBLWQOZDPXDSLF-UHFFFAOYSA-N 397.475 4.315 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(Cc3cccnc3)C2)n1 72345958 KKUVOENTSZDNIY-KRWDZBQOSA-N 379.895 4.154 0 40 GIAB O=C(CCc1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 47221134 JAHCIGXTZAHPKV-UHFFFAOYSA-N 380.385 4.126 0 40 GIAB CCc1ccc(OCCNC(=O)CSCc2c(F)cccc2Cl)cc1 223456569 NUHTZBWWGDOMPO-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB COc1ccc(-c2ncc(C(=O)Nc3ccc(Br)cc3)c(C)n2)cc1 223140860 INAMUIDBDPZCRI-UHFFFAOYSA-N 398.260 4.475 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1)C1CC1 225672188 DOOYCVOGEWQIFB-MBSDFSHPSA-N 388.552 4.474 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223193117 YYQZGNVOCZTRBC-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 96247362 SBSDUMYZQDQNIS-SFHVURJKSA-N 379.460 4.169 0 40 GIAB Cc1ccccc1-c1noc([C@H]2CCN(Cc3cc4c(cc3Cl)OCO4)C2)n1 257238837 HMSPNMZWHJNTHN-AWEZNQCLSA-N 397.862 4.417 0 40 GIAB COc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1F 257200828 AFBFVEDSEYBZPP-HDBKPMCMSA-N 389.511 4.489 0 40 GIAB CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)NC1CCC(C(C)(C)CC)CC1 1532645426 VQQYYDNHLRFYRD-RGVPCPSESA-N 379.589 4.318 0 40 GIAB Cc1cn2nc(C(=O)Nc3cccc(F)c3)cc2c(N(C)Cc2ccccc2)n1 169776974 PERWESXBPNBMJG-UHFFFAOYSA-N 389.434 4.066 0 40 GIAB CC(=O)n1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c(-c2ccccc2)n1 3068745 WCWDTZKFVMCZOT-WQRHYEAKSA-N 391.814 4.208 0 40 GIAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 5205842 AUJCJADCWXCODL-QGZVFWFLSA-N 394.496 4.003 0 40 GIAB Cc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1F 12892291 QMQKOTDKQXROIB-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(Cl)cc1 17077082 SRAFDMSFNJTOHL-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB Cc1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)sc1-c1ccncn1 19560725 DFEXPMYGEYAREK-UHFFFAOYSA-N 382.464 4.067 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)c3cccc(CN4CCCC4=O)c3)ccc2[nH]1 19660476 DVQGVJCAKXYMRA-UHFFFAOYSA-N 390.487 4.235 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cccc([C@@H]4CCc5nncn5C4)c3)coc2c1 19699100 XAPNBTLLMLDZOV-QGZVFWFLSA-N 386.455 4.244 0 40 GIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccco2)sc1C 21825728 AWDSDLWCULZVKF-UHFFFAOYSA-N 384.457 4.111 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1O[C@H]1CCOC1 244998641 KNPOEHJBESUYAH-IBGZPJMESA-N 376.412 4.294 0 40 GIAB COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C)c(C)c3)sc2c1 5115081 CNXLBIXGHZYADQ-UHFFFAOYSA-N 383.517 4.130 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)on1 12422293 VBVPWHBKWABFHV-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)n1 40073425 VFNJQTONUYLYES-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB O=C(NCc1ccccc1COc1ccccc1)c1cc2ccccc2c(=O)[nH]1 30511315 RJDPXVFOLAAPCV-UHFFFAOYSA-N 384.435 4.037 0 40 GIAB CCOc1ccc([C@@H](NC(=O)c2cnc3onc(C)c3c2)C(C)C)cc1OCC 30948733 OZCZBLJJOAULHU-FQEVSTJZSA-N 397.475 4.456 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccccc2)CC1 980835 XGBNJMJESRKEBA-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB Cc1cc(C)c2c(c1)cc(CN(C(=O)c1ccccc1)C1CCCC1)c1nnnn12 1367216 RSYAWTBNIOLPLH-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB Cc1cc(C)cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 1410951 MSWPPAJNYXDPPP-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3270188 FIXBKQHZYOWULQ-UHFFFAOYSA-N 386.757 4.112 0 40 GIAB CCOC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C(=O)OCC 3305418 MTPONAFOTNUYPH-UHFFFAOYSA-N 379.434 4.177 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 3405903 ALBVMYQCJCKFAG-UHFFFAOYSA-N 381.453 4.269 0 40 GIAB O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)Nc1cccc(Cl)c1 4164114 ABTJFCSVVPVSIZ-UHFFFAOYSA-N 395.875 4.176 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@@](=O)C3)c1 4224536 XRDFUURTOQFUGJ-MUUNZHRXSA-N 393.512 4.121 0 40 GIAB CC(C)[C@H](c1nnnn1Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 4230371 OADOJOVGDNHLFX-HSZRJFAPSA-N 389.547 4.373 0 40 GIAB Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Cl)cc1 4392331 FGPVGTBBATVMOA-UHFFFAOYSA-N 392.933 4.293 0 40 GIAB Clc1ccccc1Cn1nnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc21 4966648 GUWNDESTMFXUCA-UHFFFAOYSA-N 394.910 4.304 0 40 GIAB COCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O 5016065 DFJVQSVOPIVUMH-UHFFFAOYSA-N 378.856 4.128 0 40 GIAB CCOc1ccc(-c2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)o2)cc1 5170218 IGKMZIPPYYIGGO-GFCCVEGCSA-N 394.456 4.225 0 40 GIAB O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccco1 5324673 OECIQRYRKWHQAQ-UHFFFAOYSA-N 375.336 4.034 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)COc2ccccc2-c2ccccc2)c1 5610485 SMXGEVXJVIRSRC-UHFFFAOYSA-N 375.424 4.466 0 40 GIAB COc1ccc(CCn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 5745623 VZWDVUSHTBSUIG-UHFFFAOYSA-N 386.451 4.323 0 40 GIAB Cc1cc2oc(=O)cc(C)c2cc1OS(=O)(=O)c1cccc(Cl)c1Cl 6203402 QVXDNMXUSKUBRV-UHFFFAOYSA-N 399.251 4.484 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)c1nc2ccccc2[nH]1 6511623 KFSIZDZARQMNNX-GOSISDBHSA-N 376.485 4.335 0 40 GIAB COc1cc2c(c(OC)c1OC)[C@H](c1ccccc1OCC(C)C)CC(=O)N2 6820134 DKGQEJHPWMODPJ-HNNXBMFYSA-N 385.460 4.221 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C(=O)NC3CC3)c3ccccc3)n2)cc1 7150625 PULBUXUKJPUPMS-SFHVURJKSA-N 378.501 4.146 0 40 GIAB CC1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 7360889 FRYFBFKFIACQFM-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB CCCc1nnc(CSc2nnc(COc3ccc(Cl)cc3C)o2)o1 7604691 RICVYTBYSGLTJC-UHFFFAOYSA-N 380.857 4.238 0 40 GIAB Cc1ccsc1CN(C)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 7692165 GJIXEXFGEWKEFB-UHFFFAOYSA-N 398.557 4.265 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(Cl)c(Cl)c1 7917007 JUJFELQBZCDPAK-UHFFFAOYSA-N 381.284 4.461 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(F)cc1Cl 7927229 RRTVCTAOTBYLIE-AWEZNQCLSA-N 382.888 4.160 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)c2cccc(N3CCCC3=O)c2)cc1OCC 8031578 ZOKUNFKSRAOUTH-MRXNPFEDSA-N 396.487 4.102 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc2ccccc2s1 8073298 PULCCECARWWBOV-UHFFFAOYSA-N 375.881 4.029 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc12 8198429 FUCDTWOWMCNNHN-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB COC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(C)cc1C 8306810 FICRBMKEZIUIIT-FQEVSTJZSA-N 396.512 4.185 0 40 GIAB Cc1cccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C 8310289 MTLTYYQELXUOMI-FQEVSTJZSA-N 380.488 4.240 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)c(OC)c1 8342738 JDAYFRNBMZZRDN-DEOSSOPVSA-N 375.468 4.461 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(I)cc1C 8499931 UIHAMFTYEUIWCV-INIZCTEOSA-N 395.240 4.396 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 8697836 HNMZEUHAHYDSJU-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 9002272 SPQTWNFKMPKCPT-UHFFFAOYSA-N 389.454 4.128 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2N1 9217585 UWDZSRITCSFIDJ-UHFFFAOYSA-N 382.441 4.025 0 40 GIAB CC(=O)N(Cc1ccccc1)c1ccc2c(c1)nc(Cn1cccn1)n2C(C)C 9356280 PCDMNOUBNUVCPX-UHFFFAOYSA-N 387.487 4.415 0 40 GIAB COc1ccccc1-c1cc(=O)[nH]c(Nc2nc(C)c3cc(C)cc(C)c3n2)n1 10157428 KXUDXAOCJLETNA-UHFFFAOYSA-N 387.443 4.058 0 40 GIAB Cc1ccc(OCCn2c(CN(C)C(=O)c3ccco3)nc3ccccc32)cc1 11667141 OJNSMASSFIPCFY-UHFFFAOYSA-N 389.455 4.289 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4c(F)cccc4F)c3)cn2n1 11693521 BTNSGSLVMSRGJZ-UHFFFAOYSA-N 398.344 4.075 0 40 GIAB COc1ccccc1C[C@H](C)NC(=O)Cc1c(C)oc2c1C(=O)CC(C)(C)C2 12196888 UGDZOQCFKZJUGF-AWEZNQCLSA-N 383.488 4.042 0 40 GIAB COc1ccccc1C1(NCc2cn(CCC(N)=O)c3ccccc23)CCCC1 12292834 AAUQTGIXZIDSBR-UHFFFAOYSA-N 391.515 4.084 0 40 GIAB Cc1ccccc1-c1cc(CC2(C(=O)O)CCN(C(=O)C3CCCC3)CC2)on1 12366490 USJXJCHTASIHGJ-UHFFFAOYSA-N 396.487 4.076 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](C)N(C)Cc1ccccc1N1CCCCC1 12645203 WICMEIZPQKOLNX-LJQANCHMSA-N 395.547 4.453 0 40 GIAB Cc1ccccc1CN1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 12772752 UUFZSEKSWSQSAG-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB O=C(COc1ccc(F)cc1Cl)N1CCC(CCc2ccc(O)cc2)CC1 12777403 OJPMOOQYUZYILQ-UHFFFAOYSA-N 391.870 4.435 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12)c1cc2ccccc2o1 12794307 AISCQIGIXOPOCZ-KXBFYZLASA-N 386.455 4.222 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(F)cc1 14081546 KAEQYOBGCDRKFL-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB C[C@@H](NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1 14123952 MISIJWMSDPJDPA-MRXNPFEDSA-N 376.456 4.290 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccco1)N1CCCC1 14251085 ZODPCTCAGWOKGZ-KRWDZBQOSA-N 399.878 4.463 0 40 GIAB CCOc1cccc(C[C@H]2C(=O)Nc3ccc(Br)cc32)c1OC 15017114 XSKTUFPWKPRYNU-CQSZACIVSA-N 376.250 4.135 0 40 GIAB CCNc1nc(S[C@@H](C)C(=O)N[C@H](C)c2ccccc2)nc2ccccc12 16397448 SPCVMVBGPAWRNI-CABCVRRESA-N 380.517 4.420 0 40 GIAB CNc1snc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 16554036 QYIWQGDTALRQTR-CQSZACIVSA-N 395.484 4.344 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1NC1CCCCC1)c1cccs1 16955689 DNHIEGACSFTXRW-UHFFFAOYSA-N 388.518 4.237 0 40 GIAB Cc1ccccc1-n1nc(C)c(CN2CCC[C@H](Cn3ccnc3C)C2)c1C 19659065 QNGWKNYKJHDECJ-NRFANRHFSA-N 377.536 4.215 0 40 GIAB CN1CCCCC[C@@H]2N(C(=O)c3ccccn3)[C@H](Cc3ccccc3)C[C@@]21C 19711726 JPAKFKBDNFYOOB-SFLYRZDNSA-N 377.532 4.172 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(-n2ccnc2)cc1 20459063 DHIMXTGQVYKKGM-HSZRJFAPSA-N 385.467 4.499 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(F)cc1Cl)SCC(O)=N2 20746165 CXCITCUSNNPLGO-HNNXBMFYSA-N 389.843 4.187 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCCSc2ccccc21 21598542 QGUNGBKLLPAQGF-HXUWFJFHSA-N 378.497 4.480 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)OCc1sc2ccccc2c1Cl 21837745 ZYYYAZXEBKVYLH-UHFFFAOYSA-N 387.844 4.024 0 40 GIAB COCCN(Cc1ccco1)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C 25097157 KGUWYINWPOVEIN-UHFFFAOYSA-N 385.489 4.067 0 40 GIAB Cc1cccc(OCC(=O)Nc2cc(-c3ccc(Br)cc3)no2)c1 27743926 YVYSPYWLWKZDIR-UHFFFAOYSA-N 387.233 4.430 0 40 GIAB CCCCOc1ccccc1C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCC1 27746359 WBEURWKAHMHHKO-QFIPXVFZSA-N 396.531 4.441 0 40 GIAB biogenic O=C(Oc1ccc2ccccc2c1Br)c1n[nH]c(=O)c2ccccc12 29467515 TZRJYKCDEMWSFP-UHFFFAOYSA-N 395.212 4.058 0 40 GIAB NC(=O)c1cccc(C(=O)N[C@H](c2ccc3c(c2)CCCC3)c2cccs2)c1 30574064 FEBLKOZRGVIUIS-OAQYLSRUSA-N 390.508 4.245 0 40 GIAB CC(C)c1c(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)cnn1-c1ccccn1 30700494 IZINJEFWPGLSFN-KBPBESRZSA-N 380.414 4.242 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)NCc2ccc(OC(F)(F)F)cc2)c1 31041931 QCSNVNUKAWEZDB-LBPRGKRZSA-N 395.381 4.104 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCCN3CCc4ccccc4C3)ccc2c1 31338416 FYMVHMAEFYJWIE-SFHVURJKSA-N 388.511 4.126 0 40 GIAB CC[C@H](CNC(=O)c1ccccc1Br)N1CCc2ccccc2C1 32445816 YSTLSPFVEOLIRZ-QGZVFWFLSA-N 387.321 4.016 0 40 GIAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2C2CC2)cc1 32604098 KCYCVFHQOLHRGA-UHFFFAOYSA-N 396.491 4.136 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N(C)C)no2)cc1 32623089 ZFKOOFKMBJTQSK-IBGZPJMESA-N 399.878 4.036 0 40 GIAB O=C(NCCSc1ccc(Cl)cc1)C1(c2ccccc2)CCOCC1 32712014 RHKCZGRNUZACMR-UHFFFAOYSA-N 375.921 4.297 0 40 GIAB C[C@@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1nc2ccccc2[nH]1 32741012 AABVJXFESHRFGN-CYBMUJFWSA-N 380.448 4.401 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)NCc1cccc(C(=O)Nc2ccccc2)c1 32930247 BPBBXQVHFIVECC-UHFFFAOYSA-N 383.451 4.279 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccccc2)n1)N1CCCCCC1 33325271 WHKJHNLFIWGZRE-UHFFFAOYSA-N 377.444 4.185 0 40 GIAB O=C(Nc1nc2c(s1)CCCC2)c1cc(F)ccc1NC(=O)N1CCCC1 49549240 IIDWGWCEVDPTNB-UHFFFAOYSA-N 388.468 4.041 0 40 GIAB Cc1cccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C 57315455 LISLVCULUSPHCL-UHFFFAOYSA-N 391.437 4.083 0 40 GIAB O=C1CC[C@@]2(C(=O)Nc3cccc(-c4nccs4)c3)Sc3ccccc3N12 68180295 YOZHUVBGUBJXCD-FQEVSTJZSA-N 393.493 4.378 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349444 YXMGUOZXOQBWDQ-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB Cc1nnc(-c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)o1 78899749 FGTBDCRUBBPVRM-UHFFFAOYSA-N 375.350 4.036 0 40 GIAB O=C(CCn1ccc2ccc(Cl)cc21)NCCCc1nc2ccccc2[nH]1 79474547 NMQICOPVFYHZPT-UHFFFAOYSA-N 380.879 4.310 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)cc1Cl 90612217 QFMOLPNQVPACLP-UHFFFAOYSA-N 397.905 4.394 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(Br)cc3)CCOC[C@@H]12 91302701 NSAGYDBVHHRDGG-QAPCUYQASA-N 382.298 4.117 0 40 GIAB in-vitro Cc1cc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)n(-c2ccc(Cl)cc2)n1 97076300 VCEATFAUTVVATI-MRXNPFEDSA-N 398.825 4.038 0 40 GIAB NC(=O)NCc1ccc(C(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)cc1 97212347 ZCVDFSDYIVRHDV-UHFFFAOYSA-N 396.450 4.322 0 40 GIAB Nc1c(Br)cc(NC(=O)C2CCCCC2)cc1Br 98086935 GXUBFWDVRYINBJ-UHFFFAOYSA-N 376.092 4.313 0 40 GIAB COc1cccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 100423268 UXMLGMAISQONSR-PMACEKPBSA-N 381.545 4.177 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)CC1 100763582 YWWMOTARMYVPMU-PMACEKPBSA-N 388.571 4.398 0 40 GIAB Cc1ccc2nc(S[C@H](C)C(=O)Nc3ccccc3Cl)n(C)c(=O)c2c1 107752636 CYRIJLDEDQNYHN-GFCCVEGCSA-N 387.892 4.015 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O 220529848 GQSLTNRKRWFJOQ-LJQANCHMSA-N 388.533 4.049 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222921469 BBCXZAGIHKNSOB-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223137447 LOIJKXKOBDLHTJ-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccc(C(C)(C)C)cc1 224179140 YRSWQXAEDCBEGJ-OAQYLSRUSA-N 397.515 4.481 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1 224687617 JFQOOBXOCQBMAJ-HNNXBMFYSA-N 385.460 4.320 0 40 GIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225004705 HHCACZHGORYGQO-HSZRJFAPSA-N 392.543 4.485 0 40 GIAB Cc1ccnc(NC(=S)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)c1 225228077 SNFXVWHRZMKIOX-ZDUSSCGKSA-N 384.288 4.199 0 40 GIAB Fc1cc(Br)ccc1NC(=S)NCCSCc1ccco1 225348102 SCVRPDSVDYSETB-UHFFFAOYSA-N 389.315 4.401 0 40 GIAB CCn1c(-c2ccccc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 254765829 OBCJXLIKIOVLKA-UHFFFAOYSA-N 390.512 4.267 0 40 GIAB Fc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccccn5)C4)nn3c2)c1 306123771 AWGPQXFGLHRZKN-LJQANCHMSA-N 387.462 4.310 0 40 GIAB O=C(c1ccco1)N1CCC[C@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306137616 RBKCLQGPQAWCLA-KRWDZBQOSA-N 390.418 4.148 0 40 GIAB COc1cc(C(=S)NC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)cc1 408578209 WUPOVFJTGRZYRR-KRWDZBQOSA-N 391.920 4.372 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408673904 WBTLACXNUORAJH-CDHQVMDDSA-N 390.483 4.427 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCCCCC1)OCc1ccccc1 408737045 LFPYZMHKCHCCAX-JOCHJYFZSA-N 394.515 4.363 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(F)cc2)cc1 409326549 CBRJGGMKRCDUIM-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB O=S(=O)(Cc1cc(-c2ccccc2)no1)c1nccn1-c1cccc(Cl)c1 510154760 PAIZYSYXVSGYCE-UHFFFAOYSA-N 399.859 4.155 0 40 GIAB Cc1ccc(C(=O)c2c(NC(=O)CSC(C)C)sc3c2CCOC3)cc1 544765729 HFXJDIBKLMKVKZ-UHFFFAOYSA-N 389.542 4.440 0 40 GIAB COC[C@@H]1CN(Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 585102928 JCNNIIRSHQPHQT-IBGZPJMESA-N 376.591 4.170 0 40 GIAB CCCn1nccc1C(=O)N1CCCCCCCN(C(C)=O)c2ccccc2C1 643553367 OQNPRWDFYIBMIP-UHFFFAOYSA-N 396.535 4.253 0 40 GIAB O=C1C[C@H]2[C@H](CCN2Cc2cccc(F)c2F)N1Cc1ccc(F)cc1Cl 1565552250 XLKWFZJRTFAAEP-ROUUACIJSA-N 394.824 4.133 0 40 GIAB O=C(O[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(Cl)nc1Cl 51495310 YGTKCQKEBTUROC-MRXNPFEDSA-N 393.270 4.299 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cccc(I)c1 3192514 HRVRHQTULMEWPF-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)c1[C@H]1C(=O)Nc2ccc(F)cc21 101618072 BVVMGEDHOVQUNW-KRWDZBQOSA-N 382.366 4.139 0 40 GIAB Cc1cc(C)cc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@H]5OC(=O)[C@H]3[C@H]5C4)cc2)c1 101632695 NZTANZPKFFNERT-MBOWVQHQSA-N 377.440 4.232 0 40 GIAB Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1 4857732 LDKMBMUQHKGYFB-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1cc(OC)ccc1OC 4909729 PKBJCVRRFSFIIZ-NRFANRHFSA-N 395.434 4.188 0 40 GIAB CCOc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)O)cc1 6962337 ILRAGVVSDYOKRX-VXLYETTFSA-N 378.222 4.062 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1 32731741 OFFUGARFAAMEEC-UHFFFAOYSA-N 379.913 4.173 0 40 GIAB CCOc1cc(/C=C/C(=O)NCc2ccccc2CN(CC)CC)ccc1OC 21639477 QFPVTIMXFKGYAW-FYWRMAATSA-N 396.531 4.265 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)c(C)c1 102723272 XHLBOAOLNLRFDC-RJGXRXQPSA-N 398.462 4.355 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC3=CCCCC3)c2)cc1 10361548 WBPWBCMOHWRZGV-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)CCc1ccc(C)c(Cl)c1 10739913 MVQJMUZSIXIPNI-UHFFFAOYSA-N 375.852 4.162 0 40 GIAB Nc1nc(O)c2c(n1)N=C1C(=C(O)c3ccccc31)[C@H]2c1cccc2ccccc12 101920322 AOBBEXPMCJZKRA-QGZVFWFLSA-N 392.418 4.467 0 40 GIAB O=C(Nc1ccc(SC(F)F)cc1)N1CCN(Cc2ccccc2)CC1 43119420 WHVPMWUWZVKTBD-UHFFFAOYSA-N 377.460 4.351 0 40 GIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 12526940 CMAZTEOFRWUXIG-HNNXBMFYSA-N 385.895 4.087 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2C)C3)cc1 100425016 ZKSIBSCGCGHHDP-NHCUHLMSSA-N 378.516 4.319 0 40 GIAB O=C(Nc1ccc(CCN2CCOCC2)cc1)N[C@H]1CCc2cc(Cl)ccc21 56726923 DVRHWQLJJAKAJC-NRFANRHFSA-N 399.922 4.024 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2ccc(CO)o2)c(OC)c1 20141228 RCENBBYTDNFXOH-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccccc1OC(F)F 3282401 BYYFCPYCYDZOGH-UHFFFAOYSA-N 391.704 4.015 0 40 GIAB COc1ccc(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCCC2)cc1 3211481 PRNFUCRCPWUKRP-KDOFPFPSSA-N 375.563 4.269 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC 3225090 AEMQNMAOIPLHII-NTUHNPAUSA-N 397.471 4.196 0 40 GIAB COc1cc(NC(=O)c2cccc(Nc3ncccn3)c2)c(OC)cc1Cl 28063375 WBVAGVUSCHOJLR-UHFFFAOYSA-N 384.823 4.143 0 40 GIAB CC(C)CN1CCC(NC(=O)N[C@@H]2CCSc3ccc(Cl)cc32)CC1 45270681 SMTBFEOKBZPPER-QGZVFWFLSA-N 381.973 4.297 0 40 GIAB COc1ccc(N2C(=O)[C@H]3CS[C@@H](c4ccc(Cl)cc4)N3C2=S)cc1 8487515 BGRCSBGTEFCFIG-WBVHZDCISA-N 390.917 4.096 0 40 GIAB Oc1nc(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccsc12 36440950 KKDLDOJSFJQAQH-UHFFFAOYSA-N 382.514 4.386 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@@H]1CCOc2ccccc21 12821988 RYMHHKCNCYZVRA-CQSZACIVSA-N 381.457 4.021 0 40 GIAB O=C1OCC[C@@H]1Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3411214 BYKLXFFTUJIFTG-INIZCTEOSA-N 385.876 4.054 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(C)=O)cc1 3421143 QXWXRNADTATTRF-UHFFFAOYSA-N 378.881 4.346 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1 8405933 DFQCCFFUAVTEDV-QGZVFWFLSA-N 394.496 4.364 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C(=O)N[C@H]2CCCc3ccccc32)C(C)C)cc1 3517858 IZHWHQSLUJYKCZ-VXKWHMMOSA-N 394.515 4.034 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1 3500573 UYENRFUXHLOMFR-UHFFFAOYSA-N 390.465 4.160 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)c(C)c1 3581315 CCUCSLCQCVHFIH-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1cccnc1O 12995374 BVYXHYBGONQHCX-UHFFFAOYSA-N 379.363 4.106 0 40 GIAB N=C1SCC(=O)N1c1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 5001305 IAQVXPXWSMFCLG-UHFFFAOYSA-N 391.827 4.421 0 40 GIAB Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc3c(cc12)CCCC3 8748695 GFCQLTFWCCLSIV-UHFFFAOYSA-N 390.512 4.211 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)o1 8739389 PYNFSGQHNYQIDE-UHFFFAOYSA-N 378.479 4.123 0 40 GIAB C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 4546508 DGABKXLVXPYZII-BTNODCHPSA-N 392.580 4.478 0 40 GIAB Cc1cccc(C)c1N1CC(=O)N(c2ccccc2)[C@H](c2ccsc2)C1=O 5484542 TUCJJOFELUQDES-OAQYLSRUSA-N 376.481 4.486 0 40 GIAB CCCOC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)c(OC)c1 4659775 HUTOGNFLMKLLLH-UHFFFAOYSA-N 393.233 4.244 0 40 GIAB O=C(Nc1ccccc1N1CCCC1=O)c1ncc(Cl)c(Cl)c1Cl 14671471 YNCRCAVEILDOJZ-UHFFFAOYSA-N 384.650 4.421 0 40 GIAB CCOC(=O)CN(Cc1ccc(F)cc1)Cc1ncc(-c2ccc(OC)cc2)o1 60269528 YTHBXDFOUPJAAH-UHFFFAOYSA-N 398.434 4.055 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnc(Cl)c(Cl)c1 6944886 ASGZNZJYYDULIU-UHFFFAOYSA-N 394.239 4.493 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)c1C 7006713 IILXFEXIIKLOHB-UHFFFAOYSA-N 387.819 4.164 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(F)c1 7362777 YOMCZOKGBOUBRX-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1nc(-c2ccc(NC(=O)CCCn3c(=O)oc4ccccc43)cc2)cs1 7438017 ZDQAHTKUYFDGAB-UHFFFAOYSA-N 393.468 4.445 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)OCCCO4)s2)c1 7981688 WQIOGWIOKVVTME-UHFFFAOYSA-N 380.469 4.456 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc2c(c1)CCCC2 7905923 WJLINSRKBNFWAC-CQSZACIVSA-N 396.560 4.339 0 40 GIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1nc2ccccc2o1 8185228 ZOIQGKUDGDOOOV-DEOSSOPVSA-N 397.434 4.018 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)SCc2cc(Cl)c3c(c2)OCCCO3)no1 71877692 NVHFHFMPGJHUDR-LLVKDONJSA-N 382.869 4.058 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@@H](c2ccc3c(c2)OCCO3)S1 85411879 MMSSCGFTNJMYKB-GOSISDBHSA-N 385.489 4.339 0 40 GIAB COc1cc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c(OC)cc1Cl 27970462 GRAKSWJAOKQYMI-UHFFFAOYSA-N 399.878 4.471 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(F)c2)cc1 24430109 NDEIZDIKPBMKRQ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccc(CCC(=O)N(Cc2ccccc2)C[C@H](O)c2ccsc2)cc1 79094226 CGBHJFDYKUYLOX-QFIPXVFZSA-N 395.524 4.452 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](c1ccsc1)SCC(O)=N2 79481333 PTSLEZRQZMJDJA-INIZCTEOSA-N 385.470 4.365 0 40 GIAB C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCCC[C@@H]1C 110492833 SWPXVCDCIBEVTP-APXYUBFOSA-N 383.410 4.345 0 40 GIAB CCCCNC(=O)Nc1c(C)nn(COc2cccc(C(F)(F)F)c2)c1C 28305360 YVNHDFLVMALWRC-UHFFFAOYSA-N 384.402 4.477 0 40 GIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCCCCC1 408548133 PQULISWNZMEERP-NRFANRHFSA-N 384.501 4.070 0 40 GIAB O=C(/C=C/c1c(Cl)nc2ccccn12)N[C@H](c1ccccc1)c1ccncc1 60643858 ZLNCWXHGAICDLU-LCCNJJIFSA-N 388.858 4.302 0 40 GIAB COc1cccc(-c2nc(CC(=O)NCCn3ccc4ccccc43)cs2)c1 72402422 FVQVWZNVGPVODY-UHFFFAOYSA-N 391.496 4.132 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc(Cl)c2)s1 32079569 YFTQCMJUSILWTC-OAHLLOKOSA-N 378.906 4.034 0 40 GIAB O=C(c1sc2ccccc2c1[C@H]1CCN(c2ccccc2)C1)N1CCOCC1 72355979 LIVXNWGRUIEFOW-KRWDZBQOSA-N 392.524 4.368 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC(Cn2cnc3ccccc32)CC1 38533515 IXZHNRZCFOWEHD-UHFFFAOYSA-N 398.304 4.351 0 40 GIAB CCc1ccccc1N1C(=O)N=C(O)/C(=C\c2cc(OC)c(OC)cc2C)C1=O 33710705 PPYHGPMWTJXPCY-LFIBNONCSA-N 394.427 4.081 0 40 GIAB CCCOc1c(Br)cc(C(=O)Nc2cccc(O)c2)cc1OC 33871217 HXWDGIGYMISJOX-UHFFFAOYSA-N 380.238 4.204 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225093377 YHZFVZBBJHGLRU-PMACEKPBSA-N 396.531 4.014 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1 223958818 VXJVVEDJMWRPFR-WOJBJXKFSA-N 392.484 4.119 0 40 GIAB CC1=Nc2ccc(Br)cc2[C@@H](OCC(=O)NCc2ccccc2)C1 227148465 IFKWTMZTKZDILU-SFHVURJKSA-N 387.277 4.319 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225638203 WEVLYVCWWAOMTB-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB CN(C)c1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 80346247 HEWPUTLJRFDGGY-UHFFFAOYSA-N 379.533 4.387 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccccc2C)c1 225636676 RAMXKNTUCDXREL-MRXNPFEDSA-N 386.517 4.234 0 40 GIAB Cc1c(C(=O)O)c(N2CCN(Cc3ccccc3)C(C)(C)C2)nc2ccccc12 569930469 IBWLFIAOGURLMY-UHFFFAOYSA-N 389.499 4.342 0 40 GIAB COc1ccc(CCc2nc([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)no2)cc1 44421528 NBBOVBSSWKXJML-OAHLLOKOSA-N 397.862 4.037 0 40 GIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)NC1CCCCC1 224874420 JWTCMCWBILKPIG-UHFFFAOYSA-N 377.282 4.486 0 40 GIAB CC1CCC(NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 49401782 RGFIMGINGLSLCI-UHFFFAOYSA-N 394.519 4.180 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1OC 224585296 CFIVPAPXNXJMSC-UXHICEINSA-N 378.501 4.089 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 223652770 LTURCDIWGXATIS-MRXNPFEDSA-N 378.472 4.098 0 40 GIAB COc1ccccc1N1CCN(C(=O)CCc2c(Cl)cccc2Cl)CC1 225345816 MPVBRBBFGGRWST-UHFFFAOYSA-N 393.314 4.283 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225091973 YXSLLDOBDJXTTD-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB COc1cccc2c(Nc3cccc(F)c3)cc(C(=O)N3CCSCC3)nc12 49003018 BKYUBHKQWMGERW-UHFFFAOYSA-N 397.475 4.315 0 40 GIAB Cc1ccc(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)cc1 225243042 HRECCHAQPBBXGJ-LDADJPATSA-N 381.432 4.372 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)cc1 225121762 DPDZJLQBSQQTBV-GOSISDBHSA-N 384.501 4.441 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222903762 GMXIXIIPULSDSO-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 225860749 DORPWLMQUDFCRA-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2scnc2C)o1 257287433 PPZCSVMKCZYFLA-QGZVFWFLSA-N 397.500 4.406 0 40 GIAB Cc1cc(C(=O)NCC2(c3ccccn3)CC2)c2cc(Br)ccc2n1 670218621 MNZOCXVUWWSRSI-UHFFFAOYSA-N 396.288 4.162 0 40 GIAB C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCCC2=O)c1 620440953 JJOYGRWWNVHXQN-CYBMUJFWSA-N 381.863 4.439 0 40 GIAB CO[C@](C)(CNC(=O)CCc1ccccc1Br)c1ccccc1F 96123549 ATZVACHTVAHUME-LJQANCHMSA-N 394.284 4.199 0 40 GIAB CC(=O)N1CCCC[C@@H]2N(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)CCC[C@@]21C 585282951 KHTSNHIXIFWBKC-OJJQZRKESA-N 398.591 4.331 0 40 GIAB Cc1nccn1CCCC(=O)N1CCC[C@@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615119395 IGFDKBLVFYWMJK-HSZRJFAPSA-N 398.526 4.161 0 40 GIAB C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@@H]1CCCC[C@H]1C 5359249 HWBFZRFLNVYRDS-FXPVBKGRSA-N 393.698 4.282 0 40 GIAB Cc1cc(=O)c(C(=O)N[C@H]2CCCc3ccccc32)nn1-c1ccccc1Cl 5279077 NFTDIWAQZDWIFQ-SFHVURJKSA-N 393.874 4.002 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)on1 12118478 FAMZLAZCBIVNGK-HNNXBMFYSA-N 395.438 4.299 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2cccc(C(=O)N(CC)CC)c2)cc1OC 12807299 KUFGYRHZCNQMGU-WYMLVPIESA-N 396.487 4.228 0 40 GIAB CCCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@H](O)C4)cc3)cc2c1 13563079 WGUVLYWBKUMLNP-QFIPXVFZSA-N 391.515 4.054 0 40 GIAB Cc1cc(C)n(Cc2cccc(CNC(=O)c3ccc4c(c3)ncn4C3CC3)c2)n1 19663100 PXMQEDLLWFARNN-UHFFFAOYSA-N 399.498 4.163 0 40 GIAB CCOc1ccc(NC(=O)N2CCC(N3CCC[C@@H]3CSCC)CC2)cc1 206792743 ZXBJBROOZVUYAN-LJQANCHMSA-N 391.581 4.299 0 40 GIAB O=C(Nc1ccccc1F)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 12115756 GNEUVSLHPCUJBZ-QGZVFWFLSA-N 383.402 4.043 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(N)s3)ccc21 5405071 MCHZCDVNVLTAHB-NSHDSACASA-N 397.529 4.367 0 40 GIAB CCOC(=O)c1ccc2nc(NC(=O)Cc3ccc(OCC)cc3)sc2c1 7614839 XNGJOFVVKWLUOV-UHFFFAOYSA-N 384.457 4.053 0 40 GIAB CCCn1c(SCc2nc(-c3ccccc3C)no2)nc2ccccc2c1=O 8195123 MUMZPGLRQSRCNC-UHFFFAOYSA-N 392.484 4.457 0 40 GIAB Cc1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCCC2)cc1 22852353 QXWNZCRLPXBUEP-INIZCTEOSA-N 380.473 4.250 0 40 GIAB CC[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 660124 QNTREQDDPJBTED-AOMKIAJQSA-N 382.529 4.032 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 825822 VYYZCLFKIMETMA-KRWDZBQOSA-N 391.254 4.365 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 1337085 HISPPHYQHZWKHI-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB CC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367938 MEZDWDLIGUCFGS-UHFFFAOYSA-N 382.847 4.474 0 40 GIAB CCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1 1775063 WIXHOFPKFDEBHI-UHFFFAOYSA-N 382.412 4.480 0 40 GIAB CC(=O)N(CC[C@]1(C(C)C)CCOC(C)(C)C1)Cc1ccc2c(c1)OCO2 2094292 TYUIQBSNZJOMTI-QFIPXVFZSA-N 375.509 4.385 0 40 GIAB biogenic CC[C@H](C)COC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2234377 QSRHTSLMOXJNBH-HNNXBMFYSA-N 388.471 4.418 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccc1OC 2446067 ZNBYJLCHWGPVJK-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 2635700 JDYWBIFIVMFNFG-HNNXBMFYSA-N 390.512 4.215 0 40 GIAB CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N[C@@H](C)c1ccccc1 2745851 BHDQMHLGBMKUSG-SUMWQHHRSA-N 391.500 4.254 0 40 GIAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1 4087895 MXWJFNWTROKGGI-UHFFFAOYSA-N 389.908 4.134 0 40 GIAB CC(=O)COC(=O)c1cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2s1 4244372 XBJKGTIPCDEJID-UHFFFAOYSA-N 382.363 4.160 0 40 GIAB Cc1cc2occ(CC(=O)OCC(=O)NCc3ccc(Cl)cc3)c2cc1C 4493670 RVUXGPBKDYPVGK-UHFFFAOYSA-N 385.847 4.105 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)NCc2ccccc2)cc1 4666565 RTXNZVUQDAYRRT-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB COC(=O)c1cc(NCc2cccc3ccccc23)ccc1N1CCOCC1 4705406 ZCPNORKMZJYCEF-UHFFFAOYSA-N 376.456 4.075 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 4741048 YEEAQUGTAVPCON-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB COc1ccc(CCN2C(=O)CC[C@@H]2c2cn(C)c3ccccc23)cc1OC 4748753 YWFGNGZKIQAMNI-HXUWFJFHSA-N 378.472 4.102 0 40 GIAB O=C(COC(=O)Cc1ccccc1F)Nc1ccc(OCc2ccccc2)cc1 4827125 VIUHTQASYVCRDN-UHFFFAOYSA-N 393.414 4.129 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCN(C)C)c23)CO1 5157599 JZQLBEVXCYUYNN-IBGZPJMESA-N 394.610 4.407 0 40 GIAB Cc1cccc(OCCCCn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1 5183169 VGDOJRZAHZZWAJ-HNNXBMFYSA-N 383.517 4.145 0 40 GIAB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3cccs3)nc12 5256902 FUUKKTXZKNKADK-UHFFFAOYSA-N 395.937 4.228 0 40 GIAB Cc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccccc1Cl)CCS3 5451518 VWBFLNKCXXVTRY-UHFFFAOYSA-N 381.888 4.467 0 40 GIAB COc1ccc(C2(SC[C@@H](N)C(=O)O)c3ccccc3-c3ccccc32)cc1 5639986 PDGVITQUZRCXTG-OAQYLSRUSA-N 391.492 4.113 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(C(=O)O)c1 6220748 DOSNCBZEDWYCQY-UHFFFAOYSA-N 378.862 4.379 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 6509860 WOUWFCQYEOEUFS-JTQLQIEISA-N 385.678 4.254 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1 6880947 BWNZIEFGPJZXJM-QGZVFWFLSA-N 396.487 4.254 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)COc2ccc3ccccc3c2)c(C)c1 6886495 ZYBISOHEYNZFDM-UHFFFAOYSA-N 377.440 4.326 0 40 GIAB Cc1cc(C)c(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C 6902942 HCKUDSDYHHUWFK-UHFFFAOYSA-N 376.239 4.398 0 40 GIAB Cc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCC(C)CC2)s1 7654919 JXEORGCTRPJZBN-CQSZACIVSA-N 376.551 4.329 0 40 GIAB CC(=O)N[C@@H](CC(=O)NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 7820728 QLEYALLBXRGEHI-KRWDZBQOSA-N 399.541 4.064 0 40 GIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(C)c(Cl)c2)CC1=O 7881877 YFIOBXIOXMFVQW-GFCCVEGCSA-N 393.270 4.302 0 40 GIAB COc1ccc(CCNc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC 8225593 UBLWHSDBBXLHGX-UHFFFAOYSA-N 398.484 4.253 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 8478067 OHEBMNWANPKQEB-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8547174 VUBHLQANFLSOIB-HXUWFJFHSA-N 377.425 4.010 0 40 GIAB CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2C)C1 8643291 KROVTQCCNQAEFB-GDBMZVCRSA-N 392.425 4.239 0 40 GIAB biogenic,in-vitro COc1ccc(-c2cc(CSc3nncn3-c3ccc(OC)cc3)on2)cc1 8725895 OBLZWVRKPYRRHP-UHFFFAOYSA-N 394.456 4.232 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3cc(C)ccc3nc21 9088239 WKXGMLUEFMRDCY-UHFFFAOYSA-N 398.463 4.243 0 40 GIAB Cc1cc(-c2ccccc2)nc2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)nn12 9484698 XOFUXDRCNWCUQM-UHFFFAOYSA-N 397.394 4.150 0 40 GIAB CC(C)CCNC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 9625835 VPKCZVVWGZUZLA-UHFFFAOYSA-N 380.901 4.145 0 40 GIAB COc1ccc(C)cc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 10087112 MFTNMALPKJUPQD-UHFFFAOYSA-N 393.462 4.089 0 40 GIAB CC[C@@]1(c2ccccc2)CCC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 10233277 OFJZONIWWKLDHX-DEOSSOPVSA-N 392.499 4.047 0 40 GIAB O=C(CCn1cncn1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 10894736 MMRCLVYQYPNREO-UHFFFAOYSA-N 391.456 4.223 0 40 GIAB COc1cccc(-n2ccnc2S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1 11199007 VDIUIMNSJXXYJD-CVEARBPZSA-N 393.512 4.339 0 40 GIAB COc1ccc(Cn2nnnc2SCc2csc(-c3ccccc3)n2)cc1 11622123 CZWLJQLMHJZOON-UHFFFAOYSA-N 395.513 4.146 0 40 GIAB CCCCn1c([C@@H](C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 12538715 KAJWJBMXNUICBP-OAHLLOKOSA-N 381.476 4.345 0 40 GIAB CCOc1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1)O[C@@H](C)C2 12757090 BZWAHIYPEUMMCD-STQMWFEESA-N 375.852 4.468 0 40 GIAB Cc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)c(=O)[nH]1 12779820 XLWMCNOCALVGNT-UHFFFAOYSA-N 396.516 4.205 0 40 GIAB O=C(OCc1cc2ccccc2nc1Cl)c1cnn(Cc2ccccc2)c1 12857675 WZHBUUMAGSYSIK-UHFFFAOYSA-N 377.831 4.490 0 40 GIAB O=C(NCCSCc1ccco1)c1cccc(NC(=O)c2cccs2)c1 12878420 KLXJWIOTYWQIKS-UHFFFAOYSA-N 386.498 4.257 0 40 GIAB COc1ccccc1C(=O)NCC(=O)Nc1ccccc1Oc1cccc(C)c1 12919744 LLISOUVMAKPJJW-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB CCc1ccc([C@H](CNc2cnn(-c3ccccc3)c(=O)c2Cl)N(C)C)cc1 13097257 ZEASCBDEVAUHII-FQEVSTJZSA-N 396.922 4.163 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 13714110 BZMGRTCZSNBTMN-UHFFFAOYSA-N 380.488 4.283 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCO2)c1cc(C2CC2)nn1-c1ccccc1 16477623 XQFANDJPGFCVBZ-UHFFFAOYSA-N 381.819 4.384 0 40 GIAB Cc1cc2nccc([C@@H]3CCCN3C(=O)C3(c4ccc(Cl)cc4)CCC3)n2n1 19130684 CVMAGAAOPVELHU-SFHVURJKSA-N 394.906 4.477 0 40 GIAB CCc1noc(C)c1C(=O)N1CCCC[C@@H]1c1nc(C)ncc1-c1ccncc1 19521234 ZXYHTQLBBOTKAK-LJQANCHMSA-N 391.475 4.073 0 40 GIAB Cc1cc(Nc2cccc(C(=O)Nc3cccc(-n4cccn4)c3)c2)nc(C)n1 19662123 YMEMNGWRCQZZQD-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)c2cc(COc3ccccc3F)on2)c1 19714680 ZYSRNGIGTHHQAS-HXUWFJFHSA-N 396.418 4.379 0 40 GIAB O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)c1ccccc1Cl 19819288 MUOZLQHRHJBRGL-UHFFFAOYSA-N 377.831 4.190 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(-c2ccc(F)cc2)s1 21589552 RLILUDLKQIHFPP-UHFFFAOYSA-N 383.448 4.038 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)cc1 22906994 WWPNSDLBHVTVIS-QFIPXVFZSA-N 390.483 4.208 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@]1(C)CC1(Cl)Cl 23263259 JPHDTBHUAGGOME-AWEZNQCLSA-N 397.224 4.076 0 40 GIAB Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c(F)cccc12 23819726 HWMZEZXFZRSSBC-RMKNXTFCSA-N 378.447 4.352 0 40 GIAB O[C@@](c1ccccc1)(c1ccc(F)cc1)[C@@H](c1ccccc1)N1CCOCC1 26568989 HLARMCFCXXGSBI-RPWUZVMVSA-N 377.459 4.135 0 40 GIAB Cc1cc(C)cc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 30955114 XJMNCPFDPCNLLS-UHFFFAOYSA-N 390.487 4.204 0 40 GIAB COc1ccc(CNC(=O)N[C@@H](C)c2ccc(C(F)(F)F)cc2)cc1OC 31046304 WZHHQYKTIBDRQP-LBPRGKRZSA-N 382.382 4.283 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)N[C@H]1CCSc2ccc(F)cc21 32891566 BNTKSFCCJPZAQM-FQEVSTJZSA-N 399.535 4.458 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1C 33757932 OVXKQNXUBZWECW-XDHOZWIPSA-N 389.411 4.189 0 40 GIAB Cc1ccc(-n2nnc(C(=O)N[C@@H](C)c3ccccc3)c2-c2cccnc2)cc1 38487480 JTUMTOXLHRQIJT-KRWDZBQOSA-N 383.455 4.129 0 40 GIAB COc1ccc(Cc2nnc(SCc3noc(-c4cccs4)n3)o2)cc1 40012700 SNDXZDDLJXDPJN-UHFFFAOYSA-N 386.458 4.073 0 40 GIAB Cc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C 40013451 SZGQCNIKKVETDZ-KRWDZBQOSA-N 394.475 4.050 0 40 GIAB CC(C)[C@@H](Oc1ccccc1Br)C(=O)Nc1nnc(C2CC2)s1 40140345 PKENEFUFWDIOKK-CYBMUJFWSA-N 396.310 4.220 0 40 GIAB O=c1c2c(-c3cccc(Cl)c3)n3ncnc3nc2ccn1C1CCCCC1 40397967 KYCHSTOWKOKVIE-UHFFFAOYSA-N 379.851 4.265 0 40 GIAB CC(C)OCCCN1C(=O)c2c(oc3ccccc3c2=O)[C@H]1c1ccccc1F 41105000 YJBDFBRGTLEHTB-HXUWFJFHSA-N 395.430 4.292 0 40 GIAB CC(C)(C)OC(=O)N1C=C[C@@H]2C=C[C@H]1[C@@H]1C=CC=C[C@@H]2N1C(=O)OC(C)(C)C 45069525 FRIGDPSCLKFRAD-XSLAGTTESA-N 386.492 4.406 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C1 45887125 RRNDNCFIOBTKPT-ZDUSSCGKSA-N 384.819 4.064 0 40 GIAB Cc1noc(-c2ccc(C(=O)Nc3ccc(N4CCSCC4)cc3C)cc2)n1 50494205 VQADSIWTZKPCIE-UHFFFAOYSA-N 394.500 4.159 0 40 GIAB O=C1c2ccccc2N[C@H](c2csc(-c3ccccn3)n2)N1CC(F)(F)F 54681680 PWOWNXPJESOPBE-HNNXBMFYSA-N 390.390 4.334 0 40 GIAB NC(=O)c1ccc(NC(=O)c2cccnc2SC2CCCC2)cc1Cl 55285994 HPWSCZOLJOTVSG-UHFFFAOYSA-N 375.881 4.121 0 40 GIAB CC(=O)N1CCc2cc(C(=O)Nc3ccc(Oc4cccnc4)c(C)c3)ccc21 57309612 KIUCNFOCEXJQRB-UHFFFAOYSA-N 387.439 4.344 0 40 GIAB COc1ccccc1C1(CNC(=O)c2c(Cl)nc3ccccn23)CCCC1 65140183 XKDVSAJIQMHNNX-UHFFFAOYSA-N 383.879 4.238 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)c(F)c1 65490287 FDUNPQUWCINGRO-NXEZZACHSA-N 394.472 4.012 0 40 GIAB CC(C)(C)OC(=O)N1CCCN(C(=O)c2cccc3c4c([nH]c23)CCCC4)CC1 69659002 GKLKXFQVUISXJE-UHFFFAOYSA-N 397.519 4.130 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3nc4c(C)ccc(C)c4s3)cc2)no1 70016408 FFTCCKPGSUJXIZ-UHFFFAOYSA-N 394.456 4.436 0 40 GIAB C[S@](=O)C[C@H](NC(=O)c1cccc(OCc2cccs2)c1)c1ccccc1 72298095 ZCJSEDOBPGJOQP-CCLHPLFOSA-N 399.537 4.177 0 40 GIAB C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 77291623 QKOOLWUCVWTWAH-MZQZJKNOSA-N 398.565 4.134 0 40 GIAB in-vitro COc1ccc(Oc2ncccc2NC(=O)[C@@H]2COc3ccccc3C2)cc1 95350707 KJZMPCFYXPYRAD-INIZCTEOSA-N 376.412 4.072 0 40 GIAB CCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1[C@H](C)CC 95945990 ARAXGHLKNIHQOR-OAHLLOKOSA-N 396.597 4.186 0 40 GIAB CC(C)c1nc2ccc(NCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2s1 95956009 CROGBKZHPHHTQV-UHFFFAOYSA-N 396.516 4.172 0 40 GIAB COC(=O)c1nc(NC(=O)c2cn(C(C)C)c3ccc(OC)cc23)sc1C 96118489 DNWJQXNKQCAFPN-UHFFFAOYSA-N 387.461 4.035 0 40 GIAB Cc1nc(-c2ccccc2)nc2c1COC[C@@]21CCN(Cc2ccc(F)cc2)C1 96244651 FFQYJHNMSVHZMR-DEOSSOPVSA-N 389.474 4.265 0 40 GIAB Cc1cc(C)c(N2C(=O)C[C@H](Nc3ccc(Br)cc3)C2=O)c(C)c1 101275643 GNQOVVCSSXMMKC-INIZCTEOSA-N 387.277 4.118 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN1c1ncnc2sccc12 102974622 NPWIWIMGHRSRFN-CQSZACIVSA-N 376.844 4.091 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207016916 VXOHBSGWFDVGDR-CQSZACIVSA-N 398.488 4.293 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1cccc(C)c1C 219312246 QMYWZJUAOMMEOR-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2ccccc2F)ccc1Cl 219578816 OTRQKLGSYMBPKY-MRXNPFEDSA-N 379.815 4.452 0 40 GIAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccccc1F)c1ccc(OC)c(OC)c1 219582968 SCRLVLFDXFLQGG-DLBZAZTESA-N 375.440 4.268 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 222502023 UXIOCQPWWNOUQL-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 222545096 OKQPVKITSGRFPE-IAGOWNOFSA-N 394.515 4.500 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222656526 HHXMUTCIDMIIPY-IBGZPJMESA-N 380.532 4.260 0 40 GIAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CC 223548060 UPQKGWJTHOUKQQ-HSZRJFAPSA-N 396.531 4.482 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224053576 DWFLUVWNDDVJOD-CQSZACIVSA-N 394.924 4.368 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1 224576266 VIWZBXALAIOFBP-KRWDZBQOSA-N 375.534 4.347 0 40 GIAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1CSc1ccc(C)cc1 224667321 DAGXPOGHVUZMNC-UHFFFAOYSA-N 398.572 4.464 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224982519 KUCXHRYRYIBQJK-NRFANRHFSA-N 384.495 4.090 0 40 GIAB C[C@H](O)c1ccc(C2(CNC(=O)c3cc(=O)c4ccccc4o3)CCCC2)s1 225681831 TZRPXDMENAOSLF-AWEZNQCLSA-N 397.496 4.150 0 40 GIAB CCOC1(C(=O)Nc2ccc(O[C@H](C)CC)c(C(=O)OC)c2)CCCCC1 225829588 KPHXOCFDCDTEAU-OAHLLOKOSA-N 377.481 4.328 0 40 GIAB Cc1cccnc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257342318 ZOCNSJUCVVMHLF-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB COc1cccc2cc(C(=O)Nc3cccc(I)c3)oc12 408566511 AHCWDAQEOGTMCB-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408694040 HNTHONPBZBJDJF-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(C)cc3C)c(=S)o2)cc1 409153596 LVVZQKYIUPGCIO-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1c(F)cccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 409167638 JCEXMWZNDNOPRB-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB CCOCc1ccc(NC(=O)N(C)C[C@@H]2CCN(Cc3ccccc3)C2)cc1 438866261 TVNQDOHERIJLSQ-NRFANRHFSA-N 381.520 4.209 0 40 GIAB CC(C)(C)c1cc(CS(=O)(=O)Nc2cccc(-c3nccs3)c2)no1 560440169 OCEVSSRLJJYJHM-UHFFFAOYSA-N 377.491 4.038 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237562 DPDPLOFSDSRQNX-GOSISDBHSA-N 382.382 4.427 0 40 GIAB Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl 1857793379 OOQALLDXGQBTTG-UHFFFAOYSA-N 385.226 4.316 0 40 GIAB COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868922 WBPKGGHXFLTTAW-UHFFFAOYSA-N 380.853 4.016 0 40 GIAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 881320 XMHBLNZIKDYORH-HXUWFJFHSA-N 388.423 4.162 0 40 GIAB biogenic,in-vitro O=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 918481 RDUJPXFLUNCDIC-CZUORRHYSA-N 390.365 4.066 0 40 GIAB Cc1ccccc1OCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21 4385662 YNVRNMYZXWOJPH-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCCCCC2)sc2c1CCCC2 6507424 DTOSNGRQEXCVNG-CQSZACIVSA-N 378.538 4.007 0 40 GIAB O=C(OCc1cc2ccccc2nc1Cl)c1ccc(CN2CCCC2=O)cc1 6605739 GHDNLOIIWQLQSX-UHFFFAOYSA-N 394.858 4.368 0 40 GIAB Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccc(N2CCOCC2)cc1 6961730 WRGSQGORWXDGCF-XQNSMLJCSA-N 399.494 4.423 0 40 GIAB O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1ccccc1Br 6971806 UCIDDIKXFLRHFX-ZROIWOOFSA-N 375.247 4.081 0 40 GIAB COCCCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 32937777 PRHSJQOMLAVOQO-UHFFFAOYSA-N 380.366 4.323 0 40 GIAB COc1cccc(CN(C)C(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1OC 33024071 RXRLRPOZMTYKNM-CYBMUJFWSA-N 379.909 4.496 0 40 GIAB CCn1ccc(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2732488 SAMWZYQZNIBEOO-UHFFFAOYSA-N 385.884 4.063 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2)cc1 12111524 GTWYHIKLMWOBDN-UHFFFAOYSA-N 387.823 4.195 0 40 GIAB CC(C)c1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)on1 9509525 YXCOSJZONGJWQY-UHFFFAOYSA-N 393.469 4.263 0 40 GIAB CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@@H]3C=C[C@@H]([C@H]12)n1c(=O)n(-c2ccccc2)c(=O)n13 104289745 GTMIWKQPUZXDRQ-LYXWCMDISA-N 391.515 4.101 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C)c1CC 668780 HIIIUEFFTDBITA-UHFFFAOYSA-N 377.462 4.065 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Nc1ccccc1 12597003 JIIYRWIEHIJDKF-UHFFFAOYSA-N 377.419 4.280 0 40 GIAB COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3ccccc23)c1OC 23785967 XRMWVVWAYKFCQH-UHFFFAOYSA-N 376.456 4.402 0 40 GIAB Clc1ccc(CN(Cc2nnnn2C2CCCCC2)C[C@@H]2CCCO2)cc1 57614159 FXICLWPMMNIWMZ-IBGZPJMESA-N 389.931 4.013 0 40 GIAB COc1ccc(-c2cc(CSCc3cc(=O)n4cc(C)ccc4n3)on2)cc1 24842751 RSEGRUFRMFBTEV-UHFFFAOYSA-N 393.468 4.100 0 40 GIAB C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3222871 SPNJMUOVZYPDBE-MRVPVSSYSA-N 377.680 4.400 0 40 GIAB Cc1ccc2cc(C(=O)NCc3ccc(OC4CCCC4)nc3)c(C)nc2c1 57992337 RFZGAQVXSHFKML-UHFFFAOYSA-N 375.472 4.498 0 40 GIAB Cc1coc2cc3oc(=O)c(CCC(=O)NCCc4ccccc4)c(C)c3cc12 2096497 MMFHVEBPLMOODF-UHFFFAOYSA-N 389.451 4.448 0 40 GIAB biogenic O[C@@H](CN[C@H]1CCSc2ccc(F)cc21)COCc1ccccc1Cl 36396215 YJZKYLICWBIDMW-YJBOKZPZSA-N 381.900 4.183 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 12771652 FQVPAOVIXGJMNN-YRNVUSSQSA-N 398.459 4.101 0 40 GIAB O=C(CSc1ccc2ccccc2n1)NCC1(c2ccccc2)CCOCC1 48366240 RMNUDBDSJFTJJZ-UHFFFAOYSA-N 392.524 4.192 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1 3481182 OVXVLCBAYPVIJV-UHFFFAOYSA-N 399.443 4.008 0 40 GIAB Cc1ccc(F)cc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12971356 OUEMEWJQQFODHE-LZGZYFLISA-N 384.495 4.280 0 40 GIAB Cc1ccc(CN2C[C@@H]3[C@@H](C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1 306131079 JVYXNAJAEQDNCF-NHCUHLMSSA-N 395.503 4.079 0 40 GIAB CC(C)CCOc1ccc(-c2ccnc3nc(N4CCCCC4)[nH]c(=O)c23)cc1 19819844 LHHUJVHMDKWEHO-UHFFFAOYSA-N 392.503 4.400 0 40 GIAB CCOC(=O)c1sc2nc(CSc3ccccc3Cl)[nH]c(=O)c2c1C 13637987 CPNXFPOJIRMLBC-UHFFFAOYSA-N 394.905 4.415 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(NC2CCCCC2)s1 39636221 OCNZESWNTPAIIY-LBPRGKRZSA-N 394.570 4.179 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc(F)c2)cc1 409344250 INOBQZOUZMGENZ-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CC(C)n1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1ccco1 13956571 HMDAYPDVQUJNDT-UHFFFAOYSA-N 378.404 4.128 0 40 GIAB CCn1c(SCc2cccc(OC)c2)nnc1-c1ccc(OC)c(OC)c1 14083435 CJYHEIJNAGVLAH-UHFFFAOYSA-N 385.489 4.283 0 40 GIAB C[C@H](NC(=O)C[C@@](O)(c1ccco1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 14113824 YUTAKBXFNYCUJR-YNGHERNHSA-N 385.426 4.141 0 40 GIAB Cc1csc(CCCCNC(=O)Cc2csc(Cc3ccccc3)n2)n1 65604825 QMVAJSFVMRYTIC-UHFFFAOYSA-N 385.558 4.180 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 4616627 IEFNOLTZLVHFES-WOJGMQOQSA-N 397.452 4.409 0 40 GIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(C)cc3s2)C(C)C)cc1 6778439 HZRUNBHPUARCTN-SFHVURJKSA-N 381.501 4.306 0 40 GIAB c1ccc(Cn2c(SC[C@H]3COc4ccccc4O3)nnc2C2CC2)cc1 9217668 DNDDIFASYSLIGW-QGZVFWFLSA-N 379.485 4.136 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(Cc2ccco2)c1C 7200854 GDGLXDQTXBSIID-UHFFFAOYSA-N 381.428 4.219 0 40 GIAB COCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 7543234 AUDDAJIXAXHGHB-HNNXBMFYSA-N 383.879 4.165 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2)cs1 9516657 HGLIFVDXZLKOSK-UHFFFAOYSA-N 396.468 4.444 0 40 GIAB COCCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccccc1 7654659 YXNLKDOQUXSGDT-DQRAZIAOSA-N 382.485 4.257 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@@H](C)c1ccc(SC)cc1)cn2C 22237444 CYYFRHHUWGZFIR-AWEZNQCLSA-N 396.512 4.150 0 40 GIAB O=C(Nc1cccc(-c2ncon2)c1)c1ccccc1C(=O)c1ccc(F)cc1 78726120 LDPFJEWSUCDDAA-UHFFFAOYSA-N 387.370 4.359 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N3C[C@@H](C)O[C@H](c4ccccc4)C3)c2)no1 84281522 NOCNQRZOYDQATK-KUHUBIRLSA-N 378.432 4.039 0 40 GIAB Cc1ccc2c(CC(=O)N[C@@H](c3c(C)nn(C)c3C)C(F)(F)F)coc2c1C 84209950 OLIMGOBPPHMIOR-IBGZPJMESA-N 393.409 4.362 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C)c(C)c3)n2)cc1 98212227 VYMDYPFKSRUARC-LJQANCHMSA-N 377.444 4.339 0 40 GIAB O=C(CCNC(=O)c1cccs1)Nc1nc(-c2ccc(Cl)s2)cs1 24068578 SYUBETHAZRSWOP-UHFFFAOYSA-N 397.934 4.345 0 40 GIAB CCC(=O)NC(=S)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 20976583 HOQAVTQUSPKZOZ-UHFFFAOYSA-N 381.505 4.075 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](c1ccccc1)c1ccccn1 29715296 MQXBCTYOWGFICC-LJQANCHMSA-N 386.480 4.428 0 40 GIAB Cc1cc(Cl)c2ccccc2c1NC(=O)N1CCN(C)[C@H](c2nccn2C)C1 548015280 LHAFYPBNGBCOHA-SFHVURJKSA-N 397.910 4.056 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@H](C)Cn3nc(C)cc3C)[C@H]3CCCC[C@H]32)cc1 60016598 UBRIEDXZEDMPKT-LNMYJNIUSA-N 395.547 4.233 0 40 GIAB O=C(c1ccccc1I)N1CCC(c2ccccc2)CC1 32368073 QVZRLRKJHDVGEP-UHFFFAOYSA-N 391.252 4.311 0 40 GIAB Cc1oc2cc(OC(=O)N3CCOCC3)ccc2c(=O)c1-c1ccc(Cl)cc1 1447957 KVXVBEVMJUMRFB-UHFFFAOYSA-N 399.830 4.253 0 40 GIAB biogenic Cn1ccnc1[C@H](NC(=O)CC1(Cn2cccc2)CCCCC1)c1ccccc1 524732613 RKDBOKAQKXWUTF-JOCHJYFZSA-N 390.531 4.468 0 40 GIAB CCNC(=O)N(C)c1cccc(NC(=O)N2[C@H]3CC[C@H]2CC2(C3)CC2(F)F)c1 529096218 XEOXNTLXLMFTLW-HOTGVXAUSA-N 392.450 4.036 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219322634 XDLXMQOGPHLGKW-INIZCTEOSA-N 385.851 4.206 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C3CCCC3)C2)n1 72346097 FFNRGDWVONYVCO-INIZCTEOSA-N 384.911 4.275 0 40 GIAB COc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1OC 219281799 RRBKZSMJZHRLFW-GOSISDBHSA-N 383.488 4.363 0 40 GIAB Cn1cc(-c2noc([C@H]3CCN(c4ccccc4Cl)C3)n2)c(C(F)(F)F)n1 565516982 QJYZUJGZAYGNGL-JTQLQIEISA-N 397.788 4.136 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 224659108 UPQPZPPAJUZFGL-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccccc1 224153952 GEMMCZOCYCTSJE-YADHBBJMSA-N 397.507 4.444 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223275184 FBOGEZKQLVFOAJ-SFHVURJKSA-N 384.495 4.010 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccoc4C)cc32)cc1 225868515 DZUKYHWHDOYZFC-UHFFFAOYSA-N 376.412 4.052 0 40 GIAB CCOc1ccc(CNC(=O)c2ccc(CN3CCCC3)cc2)cc1OCC 44905189 JEVSXLLPCWVUGK-UHFFFAOYSA-N 382.504 4.010 0 40 GIAB CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224720192 NKLVAGMVVMADBC-UHFFFAOYSA-N 381.881 4.040 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2cc(Br)ccc2Cl)cc1 225073165 XIEHMCVSXCDAGV-NSHDSACASA-N 398.684 4.308 0 40 GIAB O=C(NCC[C@H](O)c1cccc2ccccc12)c1ccc(Br)cc1 77117104 FQHBBCWBBKJFKI-IBGZPJMESA-N 384.273 4.456 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224665652 WYBAHTVNZOBWFK-IBGZPJMESA-N 396.531 4.132 0 40 GIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223130080 GOKYRGOTAIUDTC-FQEVSTJZSA-N 386.923 4.072 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCCc2ccc(Br)cc2)C1 89212705 HBFMRIMVTMFVLR-MRXNPFEDSA-N 397.357 4.228 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCC 225488226 FROQGLXKMSWZSW-QFIPXVFZSA-N 398.522 4.482 0 40 GIAB CCN(c1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)CC 222390371 OGCQVFSBEYPMEE-UHFFFAOYSA-N 382.485 4.268 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225020932 LLBCSBKSLQAAFE-SNVBAGLBSA-N 378.906 4.373 0 40 GIAB O=C(c1cccs1)N1CCC(c2nc3ccc(-c4ccccc4)cn3n2)CC1 96038188 GTFGAKYWUYLEGE-UHFFFAOYSA-N 388.496 4.478 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C[C@H]3CCOC3)cc2N1 257283059 OWPRLUNJDLJKOA-YQFWSFKMSA-N 386.462 4.000 0 40 GIAB CCC[C@H](NC(=O)c1ccccc1)c1noc([C@@]2(C)COc3ccccc3O2)n1 624540653 OGOHTAANRCTHOM-KSFYIVLOSA-N 393.443 4.027 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1OCC(F)(F)F 43959221 CMJIOXYVXPPNBU-UHFFFAOYSA-N 382.338 4.020 0 40 GIAB Cc1csc(CNC(=O)COc2ccc3cc(Br)ccc3c2)n1 45040670 SJOQVFGOJLJQIS-UHFFFAOYSA-N 391.290 4.062 0 40 GIAB COc1cc(C(=S)N2CCCCC2)ccc1OC(=O)/C=C/c1ccccc1 885707 DLKCNKUHOVSREH-JLHYYAGUSA-N 381.497 4.475 0 40 GIAB O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2ccccc2c1 5250656 STBCODHQQSVEQC-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1 5438538 IVHQPXWPHZJELC-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1ccc(CNc2n[nH]c3nc(C)cc(C)c23)cc1Cn1nc(C)cc1C 12143050 MTSATWYXRCPSOE-UHFFFAOYSA-N 390.491 4.057 0 40 GIAB Cc1ccccc1Nc1nnc(S[C@@H](C)C(=O)NCc2cccs2)s1 12527610 ZRRKIVWWVPUMPE-LBPRGKRZSA-N 390.559 4.449 0 40 GIAB CCC(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19498640 CNMNEZGRPYHXPF-JOCHJYFZSA-N 384.545 4.065 0 40 GIAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1OC)n1nc(C)cc1C 19499472 JBQIXLKOOSDESP-UNMCSNQZSA-N 377.488 4.365 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cscn3)cc2N1 19520771 BYJUCLCKSFGQKI-DDTOSNHZSA-N 399.442 4.015 0 40 GIAB COc1ccccc1Cc1cc(C)nc(C2CCN(Cc3cnn(C)c3)CC2)c1 19691593 JFIPQGJCLAQHPE-UHFFFAOYSA-N 390.531 4.103 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)no2)cc1 19715055 QXUMNNYDDBQKJP-UHFFFAOYSA-N 394.446 4.267 0 40 GIAB COc1ccc(CCNC(=O)CSc2ccc(Br)cc2C)cc1 5704819 IQXDWYVPAMCZBT-UHFFFAOYSA-N 394.334 4.217 0 40 GIAB C[C@]1(C(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)CC=CCC1 1565554811 GCMGQMGLGSRVPZ-QPPBQGQZSA-N 394.559 4.253 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 639268 PVQCBDIFLQKSJQ-LBPRGKRZSA-N 395.436 4.400 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCCC1)c1cccc2ccccc12 8899941 GUKKHPFTWZAJRS-IBGZPJMESA-N 386.542 4.017 0 40 GIAB O=S(=O)(NCc1cncc(-c2ccsc2)c1)c1ccc2c(c1)CCCC2 206950292 ONEDLVKBUPMWGG-UHFFFAOYSA-N 384.526 4.167 0 40 GIAB O=C1O[C@@]2(CCCN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)c2ccccc21 211111925 VWTFEOWUPYFMMF-HSZRJFAPSA-N 390.414 4.123 0 40 GIAB C[C@H]1Cc2cc(-c3cc(COC(=O)Cc4noc5ccccc45)no3)ccc2O1 36662550 VCJROMIVMRRNBT-ZDUSSCGKSA-N 390.395 4.092 0 40 GIAB Cc1cc2ncn(CC3CCN(C(=O)c4cccc(N(C)C)c4)CC3)c2cc1C 38488447 MZKGTPRMWSUDGZ-UHFFFAOYSA-N 390.531 4.272 0 40 GIAB CCOC(=O)c1c(NCCc2cccs2)c2cccc(Cl)c2[nH]c1=O 49001509 WONHVSQMQSWAHT-UHFFFAOYSA-N 376.865 4.074 0 40 GIAB CO[C@H]1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21 2332242584 BFCVMUZFWTUZLS-KZTDQWPFSA-N 375.516 4.443 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(C)C[C@H]1c1ccccc1 30030515 AYNNPJPETARWKE-KRWDZBQOSA-N 399.560 4.170 0 40 GIAB CCN1C[C@H](CN(C)C(=O)c2csc(-c3ccc(C)o3)n2)Oc2ccccc21 40090253 BCHDGWCEEYGCJB-HNNXBMFYSA-N 397.500 4.071 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1cnn2c(-c3ccccc3)ccnc12 40144283 DICJJBAGNZENHP-UHFFFAOYSA-N 399.479 4.278 0 40 GIAB O=C(Nc1cccc(N2CCNC2=O)c1)c1csc(-c2cccc(Cl)c2)n1 40108556 UBJWMKGBGLVPGW-UHFFFAOYSA-N 398.875 4.245 0 40 GIAB COc1cc(OC)c(OC)cc1CNCc1cc(Cl)ccc1OC(F)F 30545404 PBGIVSAJNJBRJH-UHFFFAOYSA-N 387.810 4.257 0 40 GIAB CCOc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1 1380399 AZJKXTKKKHBFDR-UHFFFAOYSA-N 381.451 4.360 0 40 GIAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C(=O)c2ccccc2)cc1 1691756 RPPKTYNSIJSGIM-SFHVURJKSA-N 379.481 4.462 0 40 GIAB COc1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Br)cc23)cc1 2468513 WPMOQEWUHPBHGT-YJBOKZPZSA-N 389.249 4.227 0 40 GIAB COc1ccc2cc(CN(C(=O)c3cccc(F)c3)C3CCCC3)c(=O)[nH]c2c1 4231074 LETWUSFMWWEUPG-UHFFFAOYSA-N 394.446 4.261 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1 4463978 CGYQOMJTKXARSN-VWLOTQADSA-N 384.479 4.493 0 40 GIAB CCC(CC)c1nnc(NC(=O)COc2cccc3c2OC(C)(C)C3)s1 2641573 KJROBAJHHAYARW-UHFFFAOYSA-N 375.494 4.173 0 40 GIAB O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccc(Cl)s2)cs1 21248199 BUUFPYBZLIYFGS-UHFFFAOYSA-N 391.861 4.072 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 6211568 WLRGGQAYPUEPIZ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1cc2[nH]c(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2c(OC)c1OC 101361202 GNZOZZBQCMBUKA-WHEQGISXSA-N 386.492 4.235 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C 8041666 JIIHNUDARMIARI-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1cccc2[nH]c3c(N4CCN(c5cccc(C)c5)[C@H](C)C4)ncnc3c12 102763085 VQQZDCDUTDOUNW-MRXNPFEDSA-N 387.487 4.143 0 40 GIAB CCOc1ccc(Br)cc1CNCCc1ccc(OC)c(OC)c1 22074388 GMPMTXFYZVVWBL-UHFFFAOYSA-N 394.309 4.197 0 40 GIAB CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 22001794 BGHVPSAAFKIBID-BCHFMIIMSA-N 384.409 4.324 0 40 GIAB in-vitro CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCOc1cccc(Cl)c1 42024166 NJHJLBDBKBZUOK-UHFFFAOYSA-N 383.879 4.012 0 40 GIAB CC[C@H](C)N(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 22964534 SXZZRIRLGGARLA-UWJYYQICSA-N 380.488 4.245 0 40 GIAB CC[C@H](Sc1nc2ccccc2c2nc(C)nn12)C(=O)Nc1ccc(F)cc1 2969395 AMUOPNWIQAYKGW-KRWDZBQOSA-N 395.463 4.234 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 23080050 MJBQYZAPFHSHCQ-LJQANCHMSA-N 386.495 4.280 0 40 GIAB O=C(O[C@H](C(=O)NC1CC1)c1ccc(F)cc1)c1ccccc1SC(F)F 12478933 SZNVWQRUPNMWBW-INIZCTEOSA-N 395.402 4.317 0 40 GIAB O=C(Oc1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 3015948 JKAKJOSXWUTUBO-UHFFFAOYSA-N 376.799 4.258 0 40 GIAB OCCCc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(F)cc1)N2 100708099 CKOFKMAZXOMNFP-GOSISDBHSA-N 384.842 4.052 0 40 GIAB COc1ccc(CNC(=O)c2ccc(C3SCCCS3)cc2)cc1O 54796191 IHBLMRPRKCQIHU-UHFFFAOYSA-N 375.515 4.200 0 40 GIAB O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(CSc2ccccc2)o1 12527473 QTXJBGGFTWXNSZ-UHFFFAOYSA-N 376.441 4.405 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCc1noc(-c2ccc(Cl)cc2)n1 29390822 JPJLQALRXIFSLF-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB C[C@@H](NC(=O)c1ccccc1Br)[C@@H](c1cccs1)N1CCCC1 3211563 ASTNGCCWOFJSOJ-DYVFJYSZSA-N 393.350 4.466 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2c(-c3ccccc3)nc3sccn23)cc1 12604411 CVYMFJASEVGGMX-UHFFFAOYSA-N 391.452 4.283 0 40 GIAB Cc1ccc(CN([C@H]2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1 58378260 VMYQUPNIZFMSBB-NRFANRHFSA-N 396.512 4.478 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12 3344258 CNJNQGQVPVRMTH-SNVBAGLBSA-N 393.299 4.106 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)ccc1Br 28252068 MVEHQXQUFLLEMW-IUODEOHRSA-N 390.343 4.095 0 40 GIAB Cc1oc(-c2ccccc2)nc1CN1C(=O)[C@@H](C)N(c2ccc(F)cc2)C1=O 12753549 XEDKTFQTLBQGCB-CYBMUJFWSA-N 379.391 4.146 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1 8657366 UDXWIECOYXHISS-LBPRGKRZSA-N 394.294 4.143 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccccn2)cc1 11334726 DZZZLKPFSWJJRY-UHFFFAOYSA-N 393.468 4.073 0 40 GIAB O=S(=O)(Cc1ccc(Br)cc1)Nc1ncc(Cl)cc1Cl 68740995 QCYDHYMHCKGFRH-UHFFFAOYSA-N 396.093 4.093 0 40 GIAB Cc1ccc(CNC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1F 12807076 CCCBUSNWBCROCD-NRFANRHFSA-N 386.467 4.492 0 40 GIAB COc1ccc2cc(CN(C)C(=O)COc3ccc(C(C)=O)cc3)ccc2c1 12808810 OHQBUVAZKZPOEB-UHFFFAOYSA-N 377.440 4.088 0 40 GIAB C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 3504086 NHGVMRSLKGYEQR-SNVBAGLBSA-N 394.287 4.088 0 40 GIAB COc1ccc(OCCNC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)cc1 12919770 VAHWJISEHNOOAD-IZZDOVSWSA-N 398.459 4.166 0 40 GIAB O=C(/C=C/c1nc2ccccc2o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8232611 RUTVWHDSBADSLP-ZGKFYVQTSA-N 390.439 4.366 0 40 GIAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc2c(c1)-c1ccccc1C2 8249409 ZCHXXXBHQZCKEB-UHFFFAOYSA-N 384.435 4.012 0 40 GIAB O=C(N[C@@H](C(=O)O)c1ccccc1F)OCC1c2ccccc2-c2ccccc21 38528704 HFDAWMNMWMAJCX-OAQYLSRUSA-N 391.398 4.490 0 40 GIAB COc1ccc(Cl)cc1-n1c(S)nnc1-c1cncc(Br)c1 13690206 FZDHTVWDUVUERR-UHFFFAOYSA-N 397.685 4.043 0 40 GIAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@H](C)CC)cc1 6073277 SNZRELUPWSLKPL-SJKOYZFVSA-N 375.494 4.360 0 40 GIAB O=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCCCC1 4335367 CGDZRYQWIAMHKG-UHFFFAOYSA-N 375.277 4.041 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1 5244189 IDOJPSOGQUEFPG-UHFFFAOYSA-N 392.411 4.038 0 40 GIAB CCOC(CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)OCC 5305591 UDTGAOGQBOMWEE-SFHVURJKSA-N 397.566 4.006 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](c3cccc(Br)c3)C3=C2COC3=O)cc1 5305125 HJOIXCAZPNNQIM-MRXNPFEDSA-N 398.256 4.089 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)oc2c1 5348040 OKCPQGHIXURSLK-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB Cc1ccc([C@H](NC(=O)CN2CCn3cccc3[C@H]2C)c2cccs2)cc1 14188193 YJRALADSPVUEEG-VGSWGCGISA-N 379.529 4.140 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(F)c2)N1Cc1cccnc1 5489981 DGVXZVIBBNCCSC-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1 6865390 LLWPUMKFYHZTGM-SFHVURJKSA-N 378.925 4.103 0 40 GIAB Cc1nc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)cs1 8724252 GMDZIBXUIHMLCY-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB CCOc1ccc(-n2c(-c3ccccc3)cnc2S[C@H]2CCOC2=O)cc1 5969810 PRRLEWIIAWYYTK-IBGZPJMESA-N 380.469 4.346 0 40 GIAB COc1ccc(-c2nnc3sc(-c4cc(F)c(F)c(F)c4F)nn23)cc1 8715078 ZXXLBLHVCRUYMU-UHFFFAOYSA-N 380.326 4.085 0 40 GIAB Cc1nc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C 7140181 DIBAHWITQCJXFC-CQSZACIVSA-N 387.505 4.463 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccc(Cl)cc1 18240975 VXKNLTHIQRJVJP-ROUUACIJSA-N 383.831 4.239 0 40 GIAB CCOc1ccccc1N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4 9153848 BMOJNGHCONLZOG-UHFFFAOYSA-N 377.440 4.427 0 40 GIAB O=C(N[C@H]1CCSc2c(F)cccc21)N1CCO[C@@H](c2ccc(F)cc2)C1 89800204 PBPBFGXEAKWNNP-ZWKOTPCHSA-N 390.455 4.285 0 40 GIAB O=C(C1CCCCC1)N1CCC(NC(=O)N2CCC[C@@H]2C2CCCCC2)CC1 84543921 XCJMUEDZWSFPAX-OAQYLSRUSA-N 389.584 4.312 0 40 GIAB Cc1nn(C)c(C)c1CCC(=O)O[C@H](C(F)(F)F)C(C)(C)c1ccccc1 95458082 NEQKKTZILCMTSV-SFHVURJKSA-N 382.426 4.421 0 40 GIAB CCN(Cc1ccc(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1)C(C)C 78726033 GZGCXHSMZWANPE-UHFFFAOYSA-N 377.492 4.263 0 40 GIAB CCOc1ccc(NC(=O)N[C@H]2c3ccccc3CC[C@@H]2n2ccnc2)cc1F 79110593 QZAOMSCXYYMEKP-FPOVZHCZSA-N 394.450 4.471 0 40 GIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCCc1ccccn1 79476813 OEMMXKAFPLETFO-QGZVFWFLSA-N 393.314 4.259 0 40 GIAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1OCC 408802562 YUDKATAPUPRNJR-UHFFFAOYSA-N 387.456 4.386 0 40 GIAB Fc1cccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccccc4F)C2)OC3)c1 306136879 QFNSHASIQBJEOI-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB O=C(CCC1CCCC1)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 12198744 XOMOFAGFTTVCNZ-QGZVFWFLSA-N 385.895 4.187 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 509418603 RNYYPRRDRIBDPJ-JYAXBFRTSA-N 384.483 4.052 0 40 GIAB Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)no1 35289681 DDCDIJZXVYGZPT-UHFFFAOYSA-N 396.447 4.251 0 40 GIAB COc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)cc1 72349382 BWJAHJJQFANOMU-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB CCc1ccc(OCC(=O)N(C)Cc2ccc(OC)cc2)c(Br)c1 218859220 QSUKTOXSDPSAPD-UHFFFAOYSA-N 392.293 4.058 0 40 GIAB CC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccc(C)cc1C 219284499 HVYXUNNLSLPBRP-GOSISDBHSA-N 394.924 4.209 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1N1CCCC1=O 224248799 BVZWRNMDDCGDFA-QGZVFWFLSA-N 392.499 4.407 0 40 GIAB C[C@H](NC(=O)CSCc1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2 222738921 SDYWCHNIAGKOQW-LBPRGKRZSA-N 395.883 4.361 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCCCC4)cc32)cc1 222972687 ICRIFFJWUVDOAO-UHFFFAOYSA-N 378.472 4.417 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 222640803 IDTFUHNNVIZZHP-JOCHJYFZSA-N 398.522 4.317 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccccc2)no1 225407060 GHXPSNCBEWIGSM-FQEVSTJZSA-N 391.471 4.089 0 40 GIAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@@H](c2ccsc2)CC(O)=N3)c1 44900610 ISBOGNFJFSKVEV-CYBMUJFWSA-N 398.440 4.378 0 40 GIAB COc1cccc(-c2noc(CCC(=O)N[C@H](C)c3ccc(Cl)cc3)n2)c1 225825396 USVIBFQWENOQBK-CYBMUJFWSA-N 385.851 4.209 0 40 GIAB CCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 225066163 KZZZJRNHNZIFEB-UHFFFAOYSA-N 383.469 4.150 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(OC)c3ncccc23)cc1 225558271 KNGNWFNTZGSTJL-UHFFFAOYSA-N 381.501 4.171 0 40 GIAB COc1ccc(/C=C/C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1OC 223379915 JQJRGHSLCHNCHP-NTUHNPAUSA-N 383.488 4.210 0 40 GIAB CCOc1ccc(CCC(=O)NCCc2ccc(Cl)cc2)cc1OCC 224393473 MJFNJVWZMFFNOP-UHFFFAOYSA-N 375.896 4.429 0 40 GIAB C[C@H](NC(=O)N1C[C@H](O)C[C@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1 577707803 SKRVQMWUSGKSJD-IMRHEYAYSA-N 387.483 4.327 0 40 GIAB Cc1ccsc1C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211746 QQOYMQLNZWKFAA-UHFFFAOYSA-N 386.908 4.062 0 40 GIAB COc1cc(C)c(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c(C)c1C 529097742 JKGCVEIXWDKDPQ-UHFFFAOYSA-N 392.503 4.456 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2cccc(Cc3c(F)cccc3F)n2)C1 257284335 PCGMUEMPXMGTFP-QFIPXVFZSA-N 394.421 4.164 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 257324714 WPUUPHSONCJRMR-QGZVFWFLSA-N 376.435 4.006 0 40 GIAB CN1CCCN(C(=O)c2csc(N(C)c3ccccc3)n2)c2ccccc21 1126358857 KNQXZGWFQMNQMI-UHFFFAOYSA-N 378.501 4.398 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CN[C@@H]1CCc2[nH]c3ccc(C)cc3c2C1 657428907 DAVSJABGHDXVSA-HOOSLVGPSA-N 392.547 4.308 0 40 GIAB O=C1CN=C(c2ccccc2)c2cc(-c3cnn([C@@H]4CCCCO4)c3)ccc2N1 1240679075 ZTTLNEXORRRFBQ-QFIPXVFZSA-N 386.455 4.039 0 40 GIAB CSc1cc(N)nc(-c2ccc(N3CCN(c4ccccc4)CC3)cc2)c1 96316079 KDDNCFPMGMFKRY-UHFFFAOYSA-N 376.529 4.379 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)NCCc1nnc(-c2ccccc2)o1 664500235 KNFQVDZIOKARNF-LJQANCHMSA-N 390.487 4.443 0 40 GIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1cncc(C(F)(F)F)c1)CC2 585083310 PMWKOMKPNWTODQ-UHFFFAOYSA-N 394.393 4.096 0 40 GIAB C[C@H]1CN(C(C)(C)CNc2nc(C(F)(F)F)nc3ccsc23)C[C@H](C)O1 1615565979 SBIJTMWRALWGKN-QWRGUYRKSA-N 388.459 4.010 0 40 GIAB C[C@@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1cccc(C(F)(F)F)c1 12850360 GKQCDNXHPGLZOJ-CZUORRHYSA-N 390.405 4.474 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 14737856 NVMUCTCXMFGBIX-HUUCEWRRSA-N 376.294 4.354 0 40 GIAB COc1ccc(CCNC(=S)Nc2ccc(Br)cc2F)cc1 16221424 PLZXXZSRRUGWAC-UHFFFAOYSA-N 383.286 4.126 0 40 GIAB C[C@@H](CNC(=O)CCn1c(-c2ccncc2)cc2cccnc21)c1ccccc1 19456449 RVANGNUNNPHIKC-SFHVURJKSA-N 384.483 4.408 0 40 GIAB COc1ccc(CCN2Cc3cc4cc(C)cc(C)c4nc3OC2=O)cc1OC 19568333 DFGVNIBARCEWIP-UHFFFAOYSA-N 392.455 4.426 0 40 GIAB CCc1nnsc1C(=O)N1CCC[C@H]1c1cc(-c2ccccc2)cc(C)n1 19690574 PKJHXUZFUNVSCD-IBGZPJMESA-N 378.501 4.448 0 40 GIAB COc1cccc(-c2ccc([C@@H]3CN(Cc4cnc(C)s4)CCO3)nc2)c1 19693480 NVEKNAYTPZWHQM-NRFANRHFSA-N 381.501 4.096 0 40 GIAB O=C(O)c1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1 7166678 KXHHBMLBQZEPLN-NTEUORMPSA-N 375.858 4.444 0 40 GIAB COc1cccc(C(=O)NCC2(c3ccc([C@@H](C)O)s3)CCCC2)c1OC 225681538 JMTCQMCUUDDTLI-CQSZACIVSA-N 389.517 4.060 0 40 GIAB Cc1ccccc1COc1c(Cl)cc(CCC(N)=O)cc1Br 226342060 XTAZHWGWCPHFIR-UHFFFAOYSA-N 382.685 4.408 0 40 GIAB COCCC(=O)NC[C@H]1CC[C@H](c2nc(C(C)C)ncc2-c2ccccn2)CC1 257278577 OCUXHSXCLYUPOS-IYARVYRRSA-N 396.535 4.089 0 40 GIAB COc1cc(C(=O)N[C@H](C)Cc2csc3ccccc23)cc(OC)c1OC 1888960419 HZOSESWFYGNKBW-CYBMUJFWSA-N 385.485 4.288 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2)cc1 15544362 WENFAFIMYZKXMD-UHFFFAOYSA-N 393.443 4.182 0 40 GIAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(N(C)C)cc3)nc12 4272546 APWJSNVDPDCXRF-UHFFFAOYSA-N 396.560 4.269 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)c1 15082814 JZCNSGPPEOMFOF-UHFFFAOYSA-N 393.395 4.477 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)NC1CCCCC1 22907674 FZAFQJGXTCERFD-FQEVSTJZSA-N 383.561 4.479 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cccnc1-c1ccncc1 225749867 ZNPMJDJABKRSIM-UHFFFAOYSA-N 388.254 4.146 0 40 GIAB C[C@H](NC(=O)[C@H](C)N1CCC(CCc2ccc(O)cc2)CC1)c1ccccc1 40050460 STWPZUOBLOGZBR-OALUTQOASA-N 380.532 4.303 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)CCc2ncc(-c3ccccc3)o2)c1 30272478 KXLARWPWPKILSF-OAHLLOKOSA-N 377.444 4.110 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)c1cncc(Br)c1 40160231 NWPLHAWMAVPVHT-UHFFFAOYSA-N 395.278 4.212 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40105535 POEUPSKUFVLKQP-MAUKXSAKSA-N 385.464 4.249 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H](C(=O)O)c1ccccc1 30819449 YEHAFYYFTZYMHC-HNNXBMFYSA-N 386.860 4.328 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 11451399 MCTDXFNZSLNFEO-UHFFFAOYSA-N 393.468 4.346 0 40 GIAB O=C(c1cccc(CN2CCC3(CC2)OCCO3)c1)c1ccc(F)cc1Cl 2515248 SZKWRDHCOAUZID-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1 29376698 BABMCMKPWBJKRY-UHFFFAOYSA-N 378.432 4.044 0 40 GIAB C[C@H]1C[C@H](C)CCN1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918175 IOPQGJITFDOYKC-NEPJUHHUSA-N 392.381 4.269 0 40 GIAB COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1 1354083 XGDHNEVUENAYQY-UHFFFAOYSA-N 383.835 4.203 0 40 GIAB CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccn1 1362680 DBRFKYIIHXQEMN-OAHLLOKOSA-N 381.505 4.178 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)N1CCCCC1 1381372 OPSJANQFHGRLGK-UHFFFAOYSA-N 383.492 4.328 0 40 GIAB CCCN1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1 20841189 UEZKZISJKXROCZ-UHFFFAOYSA-N 398.557 4.017 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccncc1 4161393 RNCJGBJQAYXSGB-UHFFFAOYSA-N 385.468 4.010 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2ccc(C(C)C)cc2)C(=O)N1 4852902 PPVFMBGQBWCNIT-AVRDEDQJSA-N 380.444 4.366 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](N5CC5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 4896644 LEWNLHKUUYCCDG-DWKSCWABSA-N 399.575 4.380 0 40 GIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C12CC3CC(CC(C3)C1)C2 6053706 XRWPSIIJFVVPMC-JSFDKUKPSA-N 397.487 4.018 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(Cc2ccncc2)cc1 6317777 FQPWVODMBQFTIY-KIZRIRGWSA-N 390.483 4.304 0 40 GIAB CCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N/c1ccc(OC)cc1 6954393 IIJSWPGKCHCZCU-LLPDMMGZSA-N 384.457 4.033 0 40 GIAB COc1cc(-c2nc3cc(NC(=O)C(F)(F)F)ccc3o2)cc(OC)c1OC 10120210 HYNMZWYEANDCOC-UHFFFAOYSA-N 396.321 4.021 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O 2620367 JNJVLEWCOFMEER-JOCHJYFZSA-N 394.858 4.339 0 40 GIAB CCc1ccc(C(=O)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)cc1 8071475 JIIRXEVFRIFWKP-UHFFFAOYSA-N 377.473 4.230 0 40 GIAB CCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(C)cc2)c(OC)c1 8339122 RVCOVAMHPVEHGN-UHFFFAOYSA-N 384.505 4.143 0 40 GIAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)NCc1nnc2n1CCCCC2 32902613 WLICHZQJJVPKQB-ZRDIBKRKSA-N 396.491 4.202 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccccc2-n2cccn2)cc(Cl)c1OC 32913220 QQMSTZIVYODJCV-CMDGGOBGSA-N 383.835 4.195 0 40 GIAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O 102758958 GKRZWPGGLFLQQA-BHIFYINESA-N 384.435 4.046 0 40 GIAB Cc1cccn2c(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)c(-c3ccccc3)nc12 21832251 SLMPBXCJLYPULW-LJQANCHMSA-N 397.434 4.030 0 40 GIAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)[C@H]1COc2ccccc2O1 9912528 ZDWGXBBCQUZDKK-CYBMUJFWSA-N 394.424 4.390 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)cc1 55949623 FZMNIXXBTITRLG-UHFFFAOYSA-N 385.416 4.274 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCCCC1 631155 VNRIKCIEELMTAQ-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1O 12296392 HGGNIRHLMOHKMD-KRWDZBQOSA-N 380.396 4.139 0 40 GIAB biogenic CC(=O)c1c(C)n(-c2ccc(I)cc2)c2ccc(O)cc12 835753 HHXJIIBMVWTLEJ-UHFFFAOYSA-N 391.208 4.452 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)N1CCCN(Cc2ccc(Cl)cc2)CC1 23193047 CWDZYICVNIKGSO-UHFFFAOYSA-N 395.934 4.488 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 2919623 VOZLONXOFFUSDO-DLBZAZTESA-N 384.281 4.199 0 40 GIAB COc1ccc(Cl)cc1NC1=C(Cl)C(=O)N(c2ccc(Cl)cc2)C1=O 946335 GZLWYAFQOZSGSI-UHFFFAOYSA-N 397.645 4.438 0 40 GIAB C[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 21905960 STFAPKTZSQYIQF-KRWDZBQOSA-N 394.496 4.021 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCN(c2ccccn2)CC1 23956129 QHJISPJKNXTKFA-DEOSSOPVSA-N 396.494 4.309 0 40 GIAB CC(C)c1ccc(-n2ccnc2SCc2nnnn2-c2ccccc2)cc1 24835082 HTRPGNZIJQZYAV-UHFFFAOYSA-N 376.489 4.264 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1 20041124 JDMNUHUWVRUMBW-UHFFFAOYSA-N 380.897 4.306 0 40 GIAB O=C(NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1 25212332 CQMINFZJDJGZBR-UHFFFAOYSA-N 395.261 4.167 0 40 GIAB CC[C@@H](NCC(=O)Nc1ccccc1C(C)=O)c1ccc(Br)cc1 57460475 LEPBBRNVYXPXDL-QGZVFWFLSA-N 389.293 4.331 0 40 GIAB COc1ccc(Cc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1OC 27185665 FCJWELOCBRRCLT-UHFFFAOYSA-N 380.469 4.303 0 40 GIAB Cc1cc(Oc2ccccc2)nc(N2CC(=O)N(c3ccc(Cl)cc3)C2=N)n1 27644438 KZUGKBSPNYTVAY-UHFFFAOYSA-N 393.834 4.019 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)cc1OC 44839220 TYJQTUNNMUDSJY-UHFFFAOYSA-N 387.439 4.177 0 40 GIAB CCCCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(OC)cc2)CC1=O 27792470 YRKRIQKVHSFYAH-SFHVURJKSA-N 377.488 4.209 0 40 GIAB CCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 2399575 PMSFTOCRSVEYCB-ZOBSEURRSA-N 392.499 4.121 0 40 GIAB Cc1ccc(-n2ncc3c(N4CCc5ccccc5C4)ncnc32)cc1Cl 28406066 IEMLZTOFEBJMTG-UHFFFAOYSA-N 375.863 4.340 0 40 GIAB CCc1ccc([C@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCC2)cc1 28403778 FWACUDWJZGJIPQ-QHCPKHFHSA-N 380.532 4.198 0 40 GIAB O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1 3305435 FTDFADXWYPPYTB-UHFFFAOYSA-N 390.493 4.387 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 36617816 HLWSDEFTIKYKKG-OALUTQOASA-N 389.499 4.156 0 40 GIAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1 2474725 WWXVAYXDVMAHPU-DLBZAZTESA-N 392.425 4.478 0 40 GIAB Cc1ccc(-c2cnnn2-c2ccc(C(=O)Nc3nc(C)cs3)cc2)cc1 12893925 QSWMFCCHPZQPTQ-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CN[C@H](C)[C@@H](O)c3ccccc3)o2)cc1 22076232 ZIVQDTQJVZJMLV-OPAMFIHVSA-N 379.456 4.335 0 40 GIAB COc1ccc(CCC(=O)N[C@H](C)c2cccc(F)c2)cc1Br 12977359 SECXRFVKEAVNFT-GFCCVEGCSA-N 380.257 4.407 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 3609269 VZOBYDCNZXECCV-UHFFFAOYSA-N 381.476 4.022 0 40 GIAB Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)O[C@H](c3ccccc3)C2)cc1 17122600 CBVBEOQFUIWJPN-ZRZAMGCNSA-N 393.508 4.499 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 6110752 RPPMCXJTNBUKIY-AWEZNQCLSA-N 396.520 4.041 0 40 GIAB COc1ccccc1-c1nnc(NC(=O)c2ccccc2Br)s1 9289464 DBYYOURLMMBXEJ-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc2ccccc2c1 14112721 OTTISADLJBHQTI-INIZCTEOSA-N 387.483 4.021 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)NCc4ccc(OC)cc4)c(N)c3cc2C1 4620093 SPCYYTJUBFXBJV-CYBMUJFWSA-N 395.528 4.332 0 40 GIAB CCCCCn1c(O)c(C(=O)Nc2ccccc2C#N)c(=O)c2ccccc21 5736292 VCBJOQHMSPJRLV-UHFFFAOYSA-N 375.428 4.021 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1 6851596 YUHJRLJJCBUBBT-GOSISDBHSA-N 398.557 4.187 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@@H](Nc2cccc(C)c2)c2ccccc2)cc1 6804078 FYCVBVDXRPFLBA-JOCHJYFZSA-N 380.513 4.435 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1 6997736 HYNUVCOOXITADD-UHFFFAOYSA-N 393.823 4.498 0 40 GIAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCCC4)o3)cc2C1 7130416 BSYFAMJEUZPYNV-NWDGAFQWSA-N 377.535 4.026 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n1C1CCCCC1 7207044 INOWLFOESOFTSQ-UHFFFAOYSA-N 399.564 4.423 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)cc1 7784362 QOSGAMUOCJPQRQ-QHCPKHFHSA-N 388.467 4.013 0 40 GIAB O=C(COc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1 21028009 RHIPVOXYLFFYBU-UHFFFAOYSA-N 394.515 4.225 0 40 GIAB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccc(OCc2ccccc2)cc1 7853507 FFHPHGQWNSOGDZ-QHCPKHFHSA-N 389.499 4.380 0 40 GIAB Cc1cc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)ccc1Br 9154375 WMFOPQFVLQEKLJ-CQSZACIVSA-N 393.306 4.062 0 40 GIAB COc1ccccc1-c1nc(CN(C)CC(=O)Nc2ccc(C)cc2)cs1 16512941 GQAPLBHUOMUKJF-UHFFFAOYSA-N 381.501 4.198 0 40 GIAB O=C(OCCOc1ccc(Cl)cc1Br)c1ccc(Cl)nc1 16694870 ZTBZWUPWGPECBT-UHFFFAOYSA-N 391.048 4.387 0 40 GIAB COC(=O)c1ccc(/C=C(/SCC(=O)O)c2nc3ccccc3s2)cc1 96833600 CKTZBXMVSMWLJB-MHWRWJLKSA-N 385.466 4.399 0 40 GIAB CN(C[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1)C(=O)OC(C)(C)C 72015145 YQVRAIYCHJWPGP-HNNXBMFYSA-N 396.491 4.459 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)c2ccnc(OC3CCCCC3)c2)c1 95458719 BIYHPDOBMMJJKK-UHFFFAOYSA-N 391.475 4.324 0 40 GIAB O=[S@](Cc1csc(-c2ccoc2)n1)Cc1nccn1Cc1ccccc1 95962838 XPPLNHTVLLCBRE-SANMLTNESA-N 383.498 4.097 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 408628596 VFCLICLZLUZWPU-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB c1ccc2c(c1)OC1(CCN(Cc3ccoc3)CC1)c1c-2ncn1CC1CC1 306135415 OQBQVDGNCAMAPQ-UHFFFAOYSA-N 375.472 4.437 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)c1 409330801 BKVFVKQVILMGRT-LICLKQGHSA-N 384.432 4.118 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(Cc3cccnc3)CC1)Oc1ccccc1-2 306138664 SDVMYQAERKWCJL-UHFFFAOYSA-N 388.515 4.485 0 40 GIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cc(Cl)ccc1F 32911975 PUVBKPPOFPHVGS-UHFFFAOYSA-N 375.753 4.125 0 40 GIAB Cc1noc(-c2ccsc2NC(=O)COc2ccc(Cl)cc2Cl)n1 217648331 OTKHIKKFAMUHJU-UHFFFAOYSA-N 384.244 4.431 0 40 GIAB CC(C)(C)c1ccc(O[C@@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)cc1 35682886 ZUWYSLHGUGAAGY-LJQANCHMSA-N 382.504 4.406 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(C(=O)c3cn(C)nc3C)C2)n1 72353984 SNTLYCXIAIHBCP-OAQYLSRUSA-N 388.515 4.043 0 40 GIAB Cn1cc(CN2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc21 72352287 ZTQRFDLFADZOGD-OAHLLOKOSA-N 389.524 4.481 0 40 GIAB COc1ccc(OC)c(-c2cc(-c3cccc(Br)c3)nc(N)n2)c1 71977660 MREWGQRYRHNNCT-UHFFFAOYSA-N 386.249 4.173 0 40 GIAB COc1cccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)COC(C)C)C3)c2)c1 72352076 RPEMEIZHUVYQKN-GOSISDBHSA-N 397.519 4.273 0 40 GIAB CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)c(C)cc1OC 72414376 BSEMVYPZEHORHN-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1 43976573 SXEWEQYVXZTIOM-UHFFFAOYSA-N 378.398 4.139 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224740805 NCFPHXKNLGESRO-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB Cc1cccc(CSCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 222748457 CQMFQKFUPPAJHU-UHFFFAOYSA-N 384.545 4.340 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 222415697 VVVHGOBIDSTNDK-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)c(C)c1 224331940 NKFNXRDCZHCIQK-UHFFFAOYSA-N 380.532 4.344 0 40 GIAB CN(C(=O)c1sccc1-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 60301418 YTOUWBBQKZHSLT-UHFFFAOYSA-N 389.473 4.234 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2c1 224539040 NTWIMWKZBUUZNR-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225230347 KVABHFWXPMYNII-RTBURBONSA-N 398.522 4.399 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223195278 DYPIGHJOBSSKGZ-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc12 222640077 HMUFFRSKKRBFAY-QGZVFWFLSA-N 394.446 4.119 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 40133239 PXNNOTNHODLLFS-VTIGABEFSA-N 381.495 4.112 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 222903552 RAULDAJBKQDDRY-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225089254 UNCGOYYSKRKBHJ-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB Cc1nc(CN2CCC3(CC2)C(=O)N(c2ccoc2)c2ccccc23)cs1 96078946 RHGWJTBSMRQKTJ-UHFFFAOYSA-N 379.485 4.257 0 40 GIAB CC(C)C(=O)N(C)[C@@H]1CCC[C@@H](Nc2cccc(Oc3ccccc3)c2)[C@@H]1O 257233034 GNLLIKNSNLREFC-VSKRKVRLSA-N 382.504 4.287 0 40 GIAB CC1(c2ncc(Cc3ccccc3F)o2)CCN(C(=O)c2cncs2)CC1 257299775 RRNZVDOEVLIXLX-UHFFFAOYSA-N 385.464 4.055 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cccnc3)o2)c1 257290080 QBMVRMVYHSJYOC-FQEVSTJZSA-N 377.444 4.036 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CC2)CC1 257330797 XQBRBOSSNIRKPE-UHFFFAOYSA-N 390.527 4.051 0 40 GIAB CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 593412386 HPNSHGWLDURZFA-UHFFFAOYSA-N 392.290 4.106 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)CCc1ccc(C(F)(F)F)cc1)OC 96384825 NNGOHPMQOPHOLJ-GOSISDBHSA-N 381.394 4.151 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)C1CN(c2cc(-c3ccccc3)ncn2)C1 390828316 QDWIYHCAMBQLHA-UHFFFAOYSA-N 382.826 4.011 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3cc(C)n(C)c3C)c(=O)c12 5138575 GMVYGWMYWLXERR-UHFFFAOYSA-N 391.496 4.272 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(F)c2)N1Cc1cccnc1 5489984 DGVXZVIBBNCCSC-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB Cc1cc(-c2cnn(CCNC(=O)C3CCCCC3)c2-c2cccs2)on1 12258630 XSJPIXLSVAERQZ-UHFFFAOYSA-N 384.505 4.272 0 40 GIAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccccc2N2CCCC2)CC1 12292971 JBQKMSTYLXJXHX-UHFFFAOYSA-N 395.522 4.053 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(CC(C)(C)C)C1 19082812 MDIIVOORQPBAGA-HSZRJFAPSA-N 383.536 4.101 0 40 GIAB COc1ccccc1CC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1C 19239590 WAPRHXNUILRUII-FQEVSTJZSA-N 390.487 4.085 0 40 GIAB Cc1nccn1Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C 19288236 QJCBKKCPIVIYAH-MRXNPFEDSA-N 384.483 4.481 0 40 GIAB Cc1ncsc1-c1nnc([C@@H]2CCCN(Cc3cccc(F)c3F)C2)o1 19562807 RQNUJRYMHMGNNB-CYBMUJFWSA-N 376.432 4.159 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3cccc(OC)c3)n[nH]2)cc1 19660106 CMPMTXIAEMIRMU-OAQYLSRUSA-N 377.444 4.071 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1 13759689 XIEBLXLGWFCYEP-UHFFFAOYSA-N 389.802 4.443 0 40 GIAB in-vitro COc1cc(C)ccc1Oc1ccc(NC(=O)Cc2cn3ccccc3n2)cn1 29374098 UJTUGFODACEHRU-UHFFFAOYSA-N 388.427 4.020 0 40 GIAB CC[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1 4059377 XGWPWMSJUAVTJM-HNNXBMFYSA-N 396.516 4.097 0 40 GIAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccn(C)n3)nc12 12444418 NWKZHPAHZBUCGQ-UHFFFAOYSA-N 397.891 4.234 0 40 GIAB CN(Cc1ccncc1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]21 2055746337 PSRITDFXKJNJLK-SESVDKBCSA-N 383.923 4.108 0 40 GIAB O=C(NCCCc1ccccc1)NC[C@H](O)c1ccc(-c2cccs2)s1 585147840 BPFUUDAVLUXIMN-INIZCTEOSA-N 386.542 4.442 0 40 GIAB O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1 5522094 HECQNGBFTJRANJ-UHFFFAOYSA-N 375.291 4.179 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1 40114973 AGZFIVGKEUHBCO-ZDUSSCGKSA-N 385.460 4.251 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cc(Cl)ccc1Cl 31547879 VKSLMWWOWQHPHJ-UHFFFAOYSA-N 383.300 4.426 0 40 GIAB Cc1ccccc1NC(=O)C(=CNc1ccccn1)C(=O)Nc1ccccc1C 783156 BALITVLLYFRUQE-UHFFFAOYSA-N 386.455 4.272 0 40 GIAB O=C(N[C@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccnc1 808613 DNILZFFPBHNVSE-ZDUSSCGKSA-N 379.074 4.273 0 40 GIAB COc1ccc(-n2c(C)nnc2S[C@H](C)C(=O)Nc2ccc(C)cc2)cc1 872592 WKGVHFOTMGFBJK-CQSZACIVSA-N 382.489 4.012 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 882840 ZFXGUXJXVWYDGP-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB O=C1S/C(=C/c2cccc(O)c2)C(=O)N1Cc1ccc(Br)cc1 1008612 FUCPZPZFFXIYFE-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB CCN(CC)C(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 1336236 VLFNBIRVCRMGQX-UHFFFAOYSA-N 391.566 4.040 0 40 GIAB Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1C1CC1 1364648 DSFMQVOLYTWITD-UHFFFAOYSA-N 390.512 4.248 0 40 GIAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc(Cl)c1 1973131 ZNMXIRJWJFJYRL-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 2620139 DDBJNVJWTTVGPU-QGZVFWFLSA-N 384.863 4.034 0 40 GIAB CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc2ccccc12 2763768 GGWKBHVMLJLMNN-UHFFFAOYSA-N 399.468 4.276 0 40 GIAB CC(C)c1ccc(CNC(=O)c2ccccc2I)cc1 3155966 UUINCMBZNIWYKI-UHFFFAOYSA-N 379.241 4.345 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1CC(F)(F)F 3479594 IQOPHVJMKOWUFR-UHFFFAOYSA-N 396.390 4.317 0 40 GIAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccccc2c1=O 3515505 GWMNUADSSLGNHN-HNNXBMFYSA-N 381.501 4.316 0 40 GIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccccc1OC(F)F 3533940 RXBMEBIYXCAUHK-UHFFFAOYSA-N 386.350 4.240 0 40 GIAB O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(F)cc1 4649250 UAFFDOOSAJDVIC-UHFFFAOYSA-N 395.342 4.267 0 40 GIAB COc1ccc(CCNC(=O)Cn2c(C)c(C(C)C)c3ccccc32)cc1OC 4675517 DMIKWCIFMAMFKR-UHFFFAOYSA-N 394.515 4.449 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)C(C)(C)C)c2ncnn21 4816918 AEOSXRLOISGWFB-RTBURBONSA-N 390.487 4.400 0 40 GIAB COc1cccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)c1 4838617 DAGVJAWTOYJETD-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1 4888452 SBCKNROEWLNOGL-UHFFFAOYSA-N 395.503 4.128 0 40 GIAB CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)NC3CCCCC3)n12 4898225 XOAOLAIQGDATRC-UHFFFAOYSA-N 397.548 4.116 0 40 GIAB CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1ccc(Cl)cc1 5027430 SCSOPZVYKPZNAJ-YVLHZVERSA-N 388.876 4.456 0 40 GIAB COc1ccc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1OC 5146662 HMRCQCTZQFTMMG-UHFFFAOYSA-N 393.468 4.261 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1 5438626 LSCPHVVJTOFUDM-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB O=C(O)[C@@H]1CCCN1C(=O)c1ccc(COc2ccc(-c3ccccc3)cc2)o1 5604533 VTRDTDHQGGTYQU-FQEVSTJZSA-N 391.423 4.215 0 40 GIAB Cc1cc(C)c(O)c(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c1 5612758 BKYNWOHBTUINAY-UHFFFAOYSA-N 399.299 4.208 0 40 GIAB CC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c1 5989725 VBJQUKODXWYROH-UHFFFAOYSA-N 388.423 4.254 0 40 GIAB C/C=C/c1ccc(OC[C@H](O)CN(C)Cc2ccc(SC)cc2)c(OC)c1 6158019 BZDGCTZQNFLBHE-ZMBJWTFHSA-N 387.545 4.322 0 40 GIAB Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)nn12 6223813 OBNXHQSIUPSWDE-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CCn1cc(C(=O)c2ccccc2O)cc1-c1nc2cc(Cl)ccc2c(=O)[nH]1 6590676 WOACAWTWLLUHBE-UHFFFAOYSA-N 393.830 4.002 0 40 GIAB C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7046385 BMNGRLVTHORSAO-AWEZNQCLSA-N 393.439 4.428 0 40 GIAB COc1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cn1 7848882 GLBNHGWDXLSPIA-UHFFFAOYSA-N 396.447 4.250 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)N[C@@H](c1ccc(Cl)cc1)C1CC1 8155984 PGGQWBZEEWTTLB-HXUWFJFHSA-N 384.863 4.296 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(c2nc3ccccc3s2)CC1 8202141 FJKNXXRUGHGDOD-MRXNPFEDSA-N 391.540 4.454 0 40 GIAB CCOc1ccc(N2C[C@@H](c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1 9318641 QHTJAHPMZQYOAP-AWEZNQCLSA-N 383.835 4.309 0 40 GIAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 9515487 DVECGDGFKLODDC-OAHLLOKOSA-N 399.454 4.379 0 40 GIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(F)cc1 9645775 NXJMAZDGCXWIQS-UHFFFAOYSA-N 391.445 4.142 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc2[nH]c(C)c(C)c2c1 9646254 YIJLYGMYPUVDRD-UHFFFAOYSA-N 378.432 4.480 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(SC)cc2)N2CCCCC2)cc1 9647710 KRPIULHNVYOFSD-NRFANRHFSA-N 384.545 4.374 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)cnc21 9978449 FIPIIJUNUNKZBU-UHFFFAOYSA-N 380.839 4.308 0 40 GIAB Cc1ccccc1Cn1cc(C(=O)Nc2cccc(Br)c2)ccc1=O 10187856 AZCKYUHOZLKUIJ-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccc(F)c1 10229925 OEDPOJQHDKGHMH-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB COc1cc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc(OC)c1OC 11858537 LRJNLZSUSPCKOE-SNAWJCMRSA-N 391.423 4.497 0 40 GIAB Cc1cccc(C2(O)CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC2)c1 12292350 BIECZTODQHHJKI-IBGZPJMESA-N 380.315 4.319 0 40 GIAB COc1ccccc1NC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1nccn1C 12520412 GXGKLNKTAAYHQV-SFHVURJKSA-N 384.867 4.335 0 40 GIAB CCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccc(C)cc1C 12654809 VGZCWRQFMHIEIL-UHFFFAOYSA-N 399.878 4.434 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1 12790042 KTINROBCNMVISL-UHFFFAOYSA-N 382.504 4.418 0 40 GIAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3ccc(N4CCCC4)nc3)c(C)c12 12790956 VRHAOOPWYBVQBM-UHFFFAOYSA-N 393.516 4.433 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2ccccc2)s1 12906821 CTKHXLMVYBEBLP-QGZVFWFLSA-N 395.509 4.176 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1 15438752 PEUPSBWEWPJCLS-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19501200 SXTSGALBCQVLLO-QHCPKHFHSA-N 398.572 4.455 0 40 GIAB CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)CCCc1ccc(F)cc1 19589214 PUCQZGACFARBQL-CQOQZXRMSA-N 398.497 4.376 0 40 GIAB O=C(C1CCCCC1)N1CCC[C@]2(CC=CCN(Cc3ccc(F)cc3)C2=O)C1 19742589 PDRUEGSJUFRBSZ-XMMPIXPASA-N 398.522 4.303 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 20049166 RVPGVOOXGDUPQK-INIZCTEOSA-N 398.528 4.441 0 40 GIAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)c2c1 20381244 ZAOQBUYHYOAAAI-UHFFFAOYSA-N 396.512 4.375 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2cc(-c3ccc(Cl)cc3)nn21 20732726 QIYGXVFMHCDSTG-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB CN(C)CCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 21171658 DOFQNCZPAUKJTP-INIZCTEOSA-N 396.922 4.162 0 40 GIAB COc1ccccc1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 22385962 NITWZGDLUYEWBW-UHFFFAOYSA-N 375.350 4.460 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC[C@@H](C)C3)c2c1 23109677 VSQIZZSBFWAXDM-MRXNPFEDSA-N 396.512 4.313 0 40 GIAB COc1cc(C(=O)Nc2cccc(-c3nnco3)c2)cc(Cl)c1OC(C)C 24697794 DEGPBMHXIPCREE-UHFFFAOYSA-N 387.823 4.438 0 40 GIAB CCc1ccc(CC)c(C(=O)CSc2nnc(N(C(C)=O)C3CC3)s2)c1 24841934 ADWZPWGMJWGSIC-UHFFFAOYSA-N 389.546 4.153 0 40 GIAB Cc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1 24842289 QLBKGHXWKWDYFB-UHFFFAOYSA-N 398.304 4.201 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)ccc21 26327499 ZXRWDWUBUPLPDT-DENIHFKCSA-N 393.512 4.207 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)Nc1nc(-c2cccnc2)cs1 28890603 MDKFAIPVAKBUEB-UHFFFAOYSA-N 379.363 4.241 0 40 GIAB CC1CCN(CCCNC(=O)CSCc2ccc(Cl)c(Cl)c2)CC1 30847592 DLEIPAOARVOMSW-UHFFFAOYSA-N 389.392 4.465 0 40 GIAB O=C1CCc2cc(C(=O)CSc3ncc(-c4ccc(F)cc4)[nH]3)ccc2N1 32741740 YEYBZCVHERDPCY-UHFFFAOYSA-N 381.432 4.076 0 40 GIAB O=C(CCSCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1 32779124 UUSXWNXLYBVMEV-UHFFFAOYSA-N 379.913 4.462 0 40 GIAB COc1ccc2nc(NC(=O)CCC(=O)c3cc(C)ccc3OC)sc2c1 32855829 MOSZLNRQMHEMBA-UHFFFAOYSA-N 384.457 4.224 0 40 GIAB C[C@H](OCCCNC(=O)c1cc(Br)ccc1F)c1ccccc1 32907584 OCQFONPUVFBFOI-ZDUSSCGKSA-N 380.257 4.486 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)NCc3cccc(C(=O)O)c3)cs2)cc1 36358174 NXCWCEKWICRKNO-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB CCOC(=O)CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 36644068 CSTOKICXYFASMY-UHFFFAOYSA-N 388.514 4.109 0 40 GIAB CCCOc1ccc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 40141604 UEIICLRHOUGDJO-ASMPOHIYSA-N 393.462 4.267 0 40 GIAB COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Br 41076813 OVJAOANKHFOPML-UHFFFAOYSA-N 391.290 4.302 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCCSC2CCCC2)cc1 48102900 LSTLOIGXWSUGGY-INIZCTEOSA-N 389.565 4.499 0 40 GIAB C[C@H]1CCc2sc(C(=O)N3CCC[C@@H]3c3nnc4n3CCCCC4)cc2C1 54551987 SOYFDBXFZFVBGI-GOEBONIOSA-N 384.549 4.168 0 40 GIAB Cc1ccc2[nH]cc(C(=O)CN3CCC4(CC3)CC(=O)c3ccccc3O4)c2c1 57823346 UIIFRJWSMCLWTK-UHFFFAOYSA-N 388.467 4.159 0 40 GIAB O=C(NCc1cccc(COc2ccccc2)c1)[C@H](c1ccccc1)n1cccn1 58282245 CLYPNWUDLWOWHM-DEOSSOPVSA-N 397.478 4.368 0 40 GIAB Cc1cccc(N2CCN(c3nccn4nc(-c5ccccc5C)cc34)CC2)c1 67285459 NJNFJLZSYNJQNO-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cc(Br)cc2c1OCOC2 71283909 FQMVBHYAZASCLG-GFCCVEGCSA-N 392.253 4.217 0 40 GIAB COc1cc(OC)c([C@H]2SC(C)=Nc3c2c(O)nn3C(C)C)cc1OC 71284602 CRMPEQGGCHTYCH-MRXNPFEDSA-N 377.466 4.082 0 40 GIAB COc1ccccc1Oc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1 72265301 XYOQPZCPWWRSCJ-UHFFFAOYSA-N 392.455 4.039 0 40 GIAB COC(=O)CN(CCC(F)(F)F)Cc1csc(-c2ccc(Cl)cc2)n1 79058643 RFWZBPAJFDPUPK-UHFFFAOYSA-N 392.830 4.391 0 40 GIAB COC(=O)C12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 91302047 KKAPACYLOSZADX-UHFFFAOYSA-N 393.409 4.266 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 95482263 ZCBLLVJAXDVQBM-CQSZACIVSA-N 385.851 4.124 0 40 GIAB CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccsc1)CC2 96037029 OURVIGRCEWXOPH-UHFFFAOYSA-N 392.572 4.438 0 40 GIAB O=C(NCCOc1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl 96190124 WMZAWYVEJOTNTD-UHFFFAOYSA-N 379.165 4.216 0 40 GIAB C[C@H](NC(=O)N1CC[C@@H](c2ccccc2)C1)c1ccc(N2CCCC2=O)cc1 97000024 VFVCOIGBTSOBIT-FXAWDEMLSA-N 377.488 4.074 0 40 GIAB C[C@@H](NC1(CNCc2cnc(C(C)(C)C)s2)CCOCC1)c1ccccc1 97002592 CXXTXCQEHUBZAK-QGZVFWFLSA-N 387.593 4.430 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1cc(F)ccc1F 98211347 RGXRRDYGMKIPLG-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB O=C1CCCN1c1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 100797988 VHPVMTSYCRQRMD-WZGNDQMWSA-N 386.923 4.007 0 40 GIAB CC(C)c1cc(=O)oc2cc(OCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)ccc12 106742954 XISDTCVEMZRSQC-OLPIVMHESA-N 383.488 4.236 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(OC)c1 106781599 RBZCDSHQSYVQLK-UNOMPAQXSA-N 399.468 4.128 0 40 GIAB COc1ccc([C@@H]2CC(=O)[C@H]3C(C)=Nc4ccccc4N[C@@H]3C2)c(OC)c1OC 107916100 FNGFKBLYDOQYFO-HLLQZAQXSA-N 394.471 4.362 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118912419 AJQRAPNIKHYNJX-KDTSEUHISA-N 390.564 4.398 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529255 PXNNOTNHODLLFS-ZGNLYJAISA-N 381.495 4.112 0 40 GIAB COc1ccc2nc(C)c(C(=O)Nc3cc(-c4cccc(F)c4)[nH]n3)cc2c1 223138190 NCUBZKJCVARFNM-UHFFFAOYSA-N 376.391 4.333 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224353578 XQHURSQVCLJIGJ-UHFFFAOYSA-N 380.469 4.154 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)CC(C)(C)O2 225676181 MRALKHGLXNYGRU-SFHVURJKSA-N 397.544 4.286 0 40 GIAB Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Br)cc3F)cc2c1 226036701 NLKNNNGFENPFQN-UHFFFAOYSA-N 376.181 4.255 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2cccc(Cc3ccccc3F)n2)C1 257287083 POLGRNQIZTUCSG-QFIPXVFZSA-N 376.431 4.025 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3-c3cccnc3)N21 260759289 FVAZVMPPMJHMDD-YSGRDPCXSA-N 375.501 4.247 0 40 GIAB CN(C(=O)c1ncc2n1CCC[C@@H]2N(C)Cc1cccc(F)c1)C1CCCCC1 306136391 PSHIGABFRAITIV-FQEVSTJZSA-N 398.526 4.394 0 40 GIAB CO[C@H]1CCN(c2ccc(C(=O)N3CCCC[C@@H]3CSC(C)(C)C)cc2)C1 390830631 MIHBJMLVMBLUEG-UXHICEINSA-N 390.593 4.438 0 40 GIAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O 409103133 AXTZBYRHVNLVQQ-WOJGMQOQSA-N 387.432 4.470 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1F 409104558 JSYFNWFZPGMNBI-XDHOZWIPSA-N 395.821 4.363 0 40 GIAB CNC(=O)c1cc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)ccc1Cl 524735781 YKZXENPRGMFANY-KRWDZBQOSA-N 387.892 4.181 0 40 GIAB CO[C@@H](C)c1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1 528959469 CGUAXRZGIFNLGT-INIZCTEOSA-N 378.476 4.229 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@@H]1CC[C@H]1c1ccc(F)cc1 529307738 RHYHLENUJYVGKT-ZWKOTPCHSA-N 398.869 4.117 0 40 GIAB Cc1ccc(OCC(=O)N2CCC3(CCN(Cc4ccccc4)CC3)C2)c(C)c1 560676408 NZGYKULETGOHCL-UHFFFAOYSA-N 392.543 4.197 0 40 GIAB O=C([C@H]1CCOc2ccc(Cl)cc21)N(Cc1ccccc1)CC1(CO)CC1 585082162 TUGNXVYSVCIZNL-SFHVURJKSA-N 385.891 4.007 0 40 GIAB CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12 848203 KANPOJSCMIXMGY-UHFFFAOYSA-N 387.457 4.336 0 40 GIAB COc1ccc2cc(C)c3nnc(SCC(=O)N4[C@@H](C)CCC[C@H]4C)n3c2c1 928422 RWLLJJUGIQNWIN-GASCZTMLSA-N 398.532 4.081 0 40 GIAB COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)c1 934761 NTSJSSBJUDPIIE-HXUWFJFHSA-N 397.906 4.314 0 40 GIAB O=C(/C=C/c1cccs1)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccs1 936066 LZSPGJXKYSSDEQ-YESGWAHASA-N 386.542 4.080 0 40 GIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(Cl)c(Cl)c1 1299960 AUAUILSKCAZRHE-HNNXBMFYSA-N 399.299 4.207 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)c1ccc(F)cc1 1364710 QCACXAMBGFNQHN-UHFFFAOYSA-N 383.404 4.294 0 40 GIAB COc1ccc(CNC(=O)[C@@H](OC(=O)c2ccco2)c2ccc(Cl)cc2)cc1 1381076 CAIYECXGLYYWAO-IBGZPJMESA-N 399.830 4.156 0 40 GIAB Cc1ccccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 1400221 BMJSMLCTZAQCSO-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB Cc1cc(C)cc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 1786168 HUDSGBILTSXOIG-UHFFFAOYSA-N 375.255 4.388 0 40 GIAB CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O 1915826 AALSSIXXBDPENJ-UHFFFAOYSA-N 378.465 4.111 0 40 GIAB COc1ccc(CCN2CCN(c3c(Cl)cccc3Cl)CC2)cc1OC 2572965 QRCIYDSTKKDLBS-UHFFFAOYSA-N 395.330 4.375 0 40 GIAB CCSc1nnc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)s1 2778374 KWXKBNWHXYISMG-LURJTMIESA-N 399.851 4.027 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(F)c(Cl)c1 3231433 FBBPKPHWSISNMT-UHFFFAOYSA-N 378.133 4.206 0 40 GIAB c1cncc(-c2nc(NCCc3ccc4c(c3)OCCO4)c3ccccc3n2)c1 3405728 ZWNZSIKQFZUUQU-UHFFFAOYSA-N 384.439 4.118 0 40 GIAB COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1S(=O)(=O)c1ccccc1 4174070 IIFJDASSSXLMLW-NRFANRHFSA-N 392.480 4.235 0 40 GIAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C(C)(C)C)C2)cc1 4237193 FPOFJMRNLNCCIC-DOTOQJQBSA-N 396.556 4.229 0 40 GIAB biogenic,in-vitro Cc1ccccc1Nc1nc(C(=O)N2CCN(c3ccccc3F)CC2)cs1 4687927 XECNBUMRNQCKHM-UHFFFAOYSA-N 396.491 4.297 0 40 GIAB Cc1ccc(NCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c(C)c1 4718273 OELRMTBSBJKCSB-GIJQJNRQSA-N 382.441 4.138 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2 4852803 GUKNKGAMRPRIQK-RHSMWYFYSA-N 395.203 4.497 0 40 GIAB CCn1c(SCC(=O)C(C)(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 4935420 FYCWCUHYQNUMRF-NSHDSACASA-N 378.563 4.310 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[C@H](C)C2 5055599 BCGMMPLKQNHAEA-ZDUSSCGKSA-N 382.529 4.364 0 40 GIAB CC(C)c1ccc(N(C(=O)c2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 5081484 ZHFRRDSYZLTKRF-IBGZPJMESA-N 389.904 4.421 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1 5294697 MYQCLXUJDNBYSO-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 5505237 FJBNCKWDHJTREY-IBGZPJMESA-N 392.528 4.421 0 40 GIAB O=C(NCc1ccccc1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 5947004 HWMAKJGPYTVKQD-GOEBONIOSA-N 390.365 4.066 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 5953210 AZSDBKRZOYQQAR-CABCVRRESA-N 399.468 4.197 0 40 GIAB O=C(O[C@H]1CCOC1=O)c1oc2ccccc2c1CSCc1ccccc1 6252248 DTBOZQDNOPYFHB-SFHVURJKSA-N 382.437 4.339 0 40 GIAB COc1cc(C(=O)CSc2nc3ccccc3s2)cc(OC)c1OC 6549926 ABLQXVVMHVKZIU-UHFFFAOYSA-N 375.471 4.297 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 6589492 ATSWYZDQXQZIQV-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB CC(C)Cn1c(Cn2ccnc2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21 6665514 GDFQVFFQDQNEDH-UHFFFAOYSA-N 391.450 4.329 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2ccccc2c1 6886196 GZFGMJKWANAKBG-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1cc(Cl)ccc1Cl 7654781 GUGMYPPWHQUJTR-UHFFFAOYSA-N 379.243 4.136 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CNc1ccccc1C(=O)NCc1ccccc1 7977866 MPUNASTUSCIWQO-GOSISDBHSA-N 399.494 4.006 0 40 GIAB Cc1cc(C)c(NC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)c1 7983749 OQEFFPMZBYKUOV-UHFFFAOYSA-N 386.300 4.413 0 40 GIAB CC(=O)N1[C@H](c2ccco2)SC[C@H]1C(=O)OCc1ccc(C(C)(C)C)cc1 8477662 VIMMJWOMMJYZNN-HKUYNNGSSA-N 387.501 4.283 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccccc2SC(C)C)cc(C(=O)OC)c1 8497589 MRCDFKSDTPAJLX-UHFFFAOYSA-N 387.457 4.013 0 40 GIAB CCCCN(CCCC)Cc1c(C)nc2ccc(N3CCOCC3)cc2c1O 8717438 BHVQTSSSTGUBRU-UHFFFAOYSA-N 385.552 4.488 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)N[C@H](c2ccccc2)C2CC2)c(C)c1 9876019 QCARXCWJXWKLOE-JOCHJYFZSA-N 379.504 4.343 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(C)C 9950039 QBTWFPIEAHHUDE-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB O=C(Cc1cccs1)N(C[C@H]1CCCO1)c1nc2c(F)cc(F)cc2s1 10060810 UDUSDJLPLCCHJB-GFCCVEGCSA-N 394.468 4.391 0 40 GIAB COc1ccc(NC(=O)[C@H](Sc2nc3ccc(OC)cc3[nH]2)C(C)C)cc1 11321926 KIFFSOOSWVTDME-GOSISDBHSA-N 385.489 4.336 0 40 GIAB CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(C)C 11566006 JBIBJLXORQXJCF-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccn(CC)n4)n3)oc12 11738224 SLTKKVNXPXETFX-UHFFFAOYSA-N 382.445 4.424 0 40 GIAB C[C@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 11884930 UQSZYQJSEFKEPH-JTQLQIEISA-N 382.892 4.449 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC(c4onc5c4C[C@H](C)CC5)CC3)[nH]n2)o1 12119880 FDABGIRBARZSLZ-CYBMUJFWSA-N 394.475 4.111 0 40 GIAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc2nccnc2c1 12420958 RJTVBCPWHYWEPT-IBGZPJMESA-N 395.260 4.090 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2cccnc2)cc1)c1cccs1 12523379 HMKCIAHLCUBDGU-SFHVURJKSA-N 377.469 4.373 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)NCc1ccc(Oc2ccc(F)cc2)cc1 12625133 NMBCGLDWOZDQAR-UHFFFAOYSA-N 393.414 4.248 0 40 GIAB Cc1cc(NC(=O)CN[C@H](c2ccccc2)C(C)C)n(-c2ccc(F)cc2)n1 12754359 IKKJCZCBOXREIF-QFIPXVFZSA-N 380.467 4.245 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12805910 RLTSELQLVOGZBG-IAGOWNOFSA-N 399.922 4.326 0 40 GIAB Cc1sc2nc(SCC(=O)NCC(C)C)n(C3CCCC3)c(=O)c2c1C 12893801 HJIVXFNJNMSHJA-UHFFFAOYSA-N 393.578 4.054 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccc(Cl)c2)cc1 12894386 NHJUQWISRLSFKG-UHFFFAOYSA-N 386.908 4.276 0 40 GIAB CC[C@H](NC(=O)Cc1ccc(OC)cc1OC)c1ccc(Br)cc1 14118913 YBYSHGKTVRXLKL-KRWDZBQOSA-N 392.293 4.276 0 40 GIAB Cc1cc(Cl)c(C(C)C)cc1OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 14603973 VOQXGIAYJVFITF-HUUCEWRRSA-N 391.895 4.243 0 40 GIAB CCCc1cc(=O)oc2cc(OC(=O)c3ccc4c(c3)NC(=O)CS4)ccc12 15574668 PSNFKHSSPWBDSC-UHFFFAOYSA-N 395.436 4.009 0 40 GIAB CCCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 16699728 CGENMOQITULCIW-ZHZULCJRSA-N 394.496 4.035 0 40 GIAB Cc1ccc(OCCN(C)C(=O)c2cc(-c3ccncc3)c3cnccc3n2)cc1 19211050 APESLYUOGPZNBL-UHFFFAOYSA-N 398.466 4.151 0 40 GIAB Cc1cc(-c2cnc(NCCNC(=O)CC(C)C)nc2-c2ccc(C)s2)on1 19217409 SJZBDGIGMKKGLL-UHFFFAOYSA-N 399.520 4.051 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(Cc4ccncc4)C3)noc2n1 19568935 SVNKSIKXPCARBP-AWEZNQCLSA-N 376.382 4.325 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Sc2ccc(OC)cc2)cc1OCC 20107244 URLMUXRZAXXJGH-HNNXBMFYSA-N 389.517 4.290 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 20111916 XTPUEWKRNPEHKT-HNNXBMFYSA-N 390.936 4.178 0 40 GIAB C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)c1nnc(-c2ccccc2)o1 22613549 NUFIYIYMJIOVKC-ZDUSSCGKSA-N 382.493 4.117 0 40 GIAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(Cc2cccs2)CC1 24096954 GGUBDCQKMJNQPU-UHFFFAOYSA-N 377.513 4.132 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)c2ccc3c(c2)CCCC3)c1C 24271082 UZCYOFGNSIFCHM-UHFFFAOYSA-N 378.501 4.133 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1 24768461 UEEJVLHYLNLSGC-HXUWFJFHSA-N 389.411 4.109 0 40 GIAB O=c1[nH]c(CN2CCCC[C@H]2c2nc3ccccc3s2)nc2ccccc12 25106413 DJYMNOOJGHODQV-KRWDZBQOSA-N 376.485 4.260 0 40 GIAB Cc1cn2c(/C=C/C(=O)NCCCO[C@@H](C)c3ccccc3)c(C)nc2s1 25672813 ODZAYZQIOCUYFP-DVQDXYAYSA-N 383.517 4.310 0 40 GIAB Cn1cccc1[C@H]1CCCCCN1C(=O)CCc1nc(-c2cccs2)no1 25712068 HGAKURAMPQFZNZ-MRXNPFEDSA-N 384.505 4.213 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1 26042273 OOGRRFGVVPXAMN-UHFFFAOYSA-N 385.876 4.459 0 40 GIAB Cc1cc(NC(=O)c2ccn(COc3ccc(F)cc3)n2)c2ccccc2n1 27972464 HLAIGVFFJJAJPX-UHFFFAOYSA-N 376.391 4.168 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O 28359962 ZOBQAJPOPZSWLF-UHFFFAOYSA-N 381.501 4.154 0 40 GIAB CC(C)c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1Cc1ccco1 29804289 BALNOSMMWKTWEP-HNNXBMFYSA-N 396.516 4.113 0 40 GIAB Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)C3CCCC3)cc2)c1C 32932763 AQTPKIXTCQJDOA-UHFFFAOYSA-N 386.517 4.070 0 40 GIAB COc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccco3)n2)cc1 33325057 UTZKWMJXLJBLGC-UHFFFAOYSA-N 391.383 4.023 0 40 GIAB Cc1cc(C)n(Cc2nn3c(-c4cc(Cl)cc(Cl)c4)nnc3s2)n1 36357009 ZHCGQDWLMFEDAU-UHFFFAOYSA-N 379.276 4.021 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O 36612945 YTAQORRMQHRTNQ-FPFBHBDTSA-N 378.516 4.345 0 40 GIAB CCCCn1nc(C)c2c(C(=O)NCCc3ccccc3)cc(C3CC3)nc21 36615895 KUCTVTNBPMKWBU-UHFFFAOYSA-N 376.504 4.390 0 40 GIAB CCOc1ccc(N2C(=O)C[C@H](Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 36635699 LBYSUYMURWYUMY-INIZCTEOSA-N 379.243 4.136 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cccnc2-c2nc3ccccc3s2)cc1 39881375 GQBNMBFKGJRWRW-UHFFFAOYSA-N 389.436 4.397 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2ccc(SC(F)F)cc2)N(C)C)c1 40047272 QLUZLUBRCVCMKY-QGZVFWFLSA-N 380.460 4.043 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2ccccc2Cl)[nH]n1 40082861 DRNCXDKSOYPQJT-UHFFFAOYSA-N 394.862 4.218 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCc1csc(-c2cnn(C)c2)n1 40146110 PZJCTXZURVOTJC-UHFFFAOYSA-N 382.518 4.033 0 40 GIAB Brc1ccc2c(Br)c(O[C@H]3CCCNC3)ccc2c1 42774530 KJXHUUDBVNKELA-LBPRGKRZSA-N 385.099 4.496 0 40 GIAB COc1cc(CCC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)cc(OC)c1 45249404 ABIPLCUBBGQEPZ-DEOSSOPVSA-N 390.483 4.070 0 40 GIAB O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)Nc1ccc(F)cc1 45942916 ATGKISRUGHUCJB-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB Cc1ccc2c(c1)CCCN2C(=O)c1cnc2c(cnn2Cc2ccccc2)c1 48279721 HGBSXONNGRVDQG-UHFFFAOYSA-N 382.467 4.381 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc3c2OCO3)N1c1ccc(Cl)cn1 54702850 BHRPFSFYPUAEET-LJQANCHMSA-N 379.803 4.235 0 40 GIAB CCOC(=O)Cc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1 58063340 IDUWHMBLGAXAOD-UHFFFAOYSA-N 384.457 4.378 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)NCc1ccc(-n2ccnc2C)c(F)c1 58412431 XFHYXSZWMFIBPM-UHFFFAOYSA-N 396.447 4.275 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(Cc4cnn(-c5ccccc5)n4)CC3)c2c1 72271175 NVAVFULAELNQLS-UHFFFAOYSA-N 385.471 4.047 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1)N1CCCCC1 72348693 SUDQGMQOVQIYCZ-LJQANCHMSA-N 381.495 4.080 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NC[C@@H](O)c3ccccc3C(F)(F)F)cc2c1 84208246 ORRVFLYIAAXWPV-LJQANCHMSA-N 388.389 4.334 0 40 GIAB c1ccc2c(c1)CN(Cc1ccsc1)CC21CCN(c2cnccn2)CC1 96242543 BGMSIENKQPTYSD-UHFFFAOYSA-N 376.529 4.092 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(O[C@H](C)C(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 102083701 VSUVSGHYAZPWNA-WWEWDKITSA-N 391.467 4.262 0 40 GIAB COc1ccc(C)cc1-n1ccc(C(=O)Nc2c(C)cccc2OC(F)F)n1 102257095 ZOUXALJVZPKIPT-UHFFFAOYSA-N 387.386 4.351 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 197852716 WFGDQUWSWREEBL-KRWDZBQOSA-N 383.473 4.318 0 40 GIAB O=C1S/C(=C/c2ccncc2)C(=O)N1Cc1ccc(Br)cc1 214891609 UVKVZSJHCNEAQB-NTEUORMPSA-N 375.247 4.081 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223842281 SJZPQPCWOAOSCJ-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2C)cc1 223943478 GYKHCHVZIPYWJN-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)c(OC)c1 224794323 AGQXHOYTMRJDOV-MOPGFXCFSA-N 397.525 4.337 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)NCc1ccccc1CN1CCCCC1 224836371 JQMUOSGSIPVRRB-LJQANCHMSA-N 380.532 4.319 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 224973032 ZWDUYMJGWQTZDL-HSZRJFAPSA-N 394.559 4.160 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(Br)c2)C1 225726855 BRVVBCNCPAKKHJ-ZIAGYGMSSA-N 384.387 4.104 0 40 GIAB O=C(O)c1cc(Cl)c(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 226354485 TZNPNKSWBVLITP-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB Cc1c(C(N)=O)c2ccccc2n1C(=O)c1cc(Br)ccc1Cl 226366887 ADRPKKUPLKYZFF-UHFFFAOYSA-N 391.652 4.153 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12 257301141 RXDKTESSAKNKOD-AZUAARDMSA-N 397.446 4.066 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408562667 RHDKNZHFAYKFJW-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccs4)cc3n2)cc1 408619938 DPBXUVUUDYONEG-UHFFFAOYSA-N 378.457 4.441 0 40 GIAB CCNC(=O)C[C@@H]1CCCCN1Cc1nc(C)c(-c2ccc(Cl)cc2)o1 585081372 ONMUNDRSSGYBFW-KRWDZBQOSA-N 375.900 4.184 0 40 GIAB O=C(N[C@@H]1CCO[C@H]1c1ccncc1)N[C@H](c1ccc(Cl)cc1)C(F)(F)F 626511291 DQIUHVYTFCQAKB-OWCLPIDISA-N 399.800 4.168 0 40 GIAB CCOC(=O)c1nc2ccc(I)cc2c(Cl)c1Cl 685937104 JCJYDPBBFNGTOL-UHFFFAOYSA-N 396.011 4.323 0 40 GIAB O=C(c1cnc(C2CCNCC2)o1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 1263076229 QUCOKEHYHBJQMP-UHFFFAOYSA-N 394.302 4.253 0 40 GIAB CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@H](c3ccc(O)c(Cl)c3)C2=C1O 1547206030 IQKMGENJKSKUDR-SFHVURJKSA-N 393.830 4.377 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)Cc2ccccc2Cl)nn1 1775973296 FAPXANRJKJQMNU-SJPCQFCGSA-N 386.927 4.166 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1OC 1934231 DXOZGPVHTOTGDW-ZRDIBKRKSA-N 383.444 4.022 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(C)cc(C)c1 2312847 DLYIKLPOLHGWKL-HXUWFJFHSA-N 379.460 4.081 0 40 GIAB COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2 2442746 QPWXXERDEUSDEZ-UHFFFAOYSA-N 383.492 4.008 0 40 GIAB aggregator,biogenic O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)c1c[nH]c2ccccc12 2645475 RTLVFRBBRXQKHB-UHFFFAOYSA-N 398.875 4.493 0 40 GIAB CCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccccc1C 2693641 GFIZGCNXYXJULC-UHFFFAOYSA-N 391.540 4.080 0 40 GIAB CN(Cc1ccc(-n2cccn2)cc1)C(=O)COc1ccc(Cl)c(Cl)c1 2735366 CKIOSXSKFWGDPO-UHFFFAOYSA-N 390.270 4.217 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1 3547958 VRNUJVKGAYYOMZ-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB COc1ccc(C(=O)N2C[C@@H]3CCCN3c3ccc(C(F)(F)F)cc32)cc1 4051066 TTZMRXARAHIGGK-HNNXBMFYSA-N 376.378 4.343 0 40 GIAB O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2 4105787 AYIUCVCFEKOUAV-HHHXNRCGSA-N 389.496 4.073 0 40 GIAB CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCCCCC1 4230703 KJSMSTZOZKFJKA-FQEVSTJZSA-N 378.524 4.332 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccccc1 4518656 PQRMLHMFDNOAHP-UHFFFAOYSA-N 381.505 4.170 0 40 GIAB CCc1nc2sc([C@H](c3cccs3)N3CCc4ccccc4C3)c(O)n2n1 4585115 RFKQULFNEQBLQR-KRWDZBQOSA-N 396.541 4.268 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCCc3ccc(Cl)cc3)c(=O)oc2c1 4743692 GWVBXMAJEGGQOY-UHFFFAOYSA-N 399.874 4.055 0 40 GIAB COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccc(C)cc1 4927771 CRGWSJZHMFMITM-UHFFFAOYSA-N 395.528 4.215 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc(Cc3ccccc3)cc2)sc2c1CCC2 5055720 VLOHMHFGWMFVEB-UHFFFAOYSA-N 390.508 4.440 0 40 GIAB CC(=O)O[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C 5275238 PEPHLKDOCOKBSE-OWVAVVKBSA-N 378.509 4.231 0 40 GIAB COc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Cl 5463882 PIUDCYIIYIHIDA-VMPITWQZSA-N 377.824 4.026 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)=O)cc2)sc(CC)c1C 5654316 GERCXYMMJFQCMG-UHFFFAOYSA-N 389.473 4.016 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 5712675 ADKUELIPIQGUGR-CYXNTTPDSA-N 398.458 4.499 0 40 GIAB C[C@@H](OC(=O)c1ccc(COc2ccccc2)o1)c1nc2ccccc2c(=O)[nH]1 5754358 COMHZYNIQGFNSK-CQSZACIVSA-N 390.395 4.013 0 40 GIAB CC1CCN(CCc2nc3cc(NC(=O)c4ccccc4)ccc3n2C)CC1 5863152 HHKBZAGOQCACAZ-UHFFFAOYSA-N 376.504 4.100 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2c(F)cccc2F)NC(=S)N1 5863877 QEXTUQKTXSLAKE-MRXNPFEDSA-N 393.846 4.050 0 40 GIAB COC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C 6093799 JYXKQWKSZQXVGW-LBPRGKRZSA-N 388.876 4.001 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(C)c2c1 6155888 XMHOUIQZDFESKO-SUNYJGFJSA-N 387.476 4.238 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc(F)cc3F)n2)c(OC)c1 6628312 KUKHDZNZHFTHOU-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2OC)c1 6646456 LLROECPIAZARPP-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC)cc1OCC 6656684 MXCCNPOASMXCNY-SFHVURJKSA-N 388.489 4.252 0 40 GIAB CCN1C(=O)N/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 6951113 UCDBNJTXBLKHTA-FYJGNVAPSA-N 397.434 4.203 0 40 GIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)OCCO3)s1 7599012 LKEUMCJEPOWCCY-UHFFFAOYSA-N 384.432 4.210 0 40 GIAB COc1ccc(CN(C)CC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1F 7978330 GZAVBMOSZDRHSW-OAHLLOKOSA-N 388.508 4.184 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(C)C 8041057 RSQSPJZMKTWVRT-UHFFFAOYSA-N 393.574 4.339 0 40 GIAB COc1ccc(/C=C/C(=O)NCCSc2ccc(Cl)cc2)cc1OC 8125095 DOWAOXWLIAXUHE-ONNFQVAWSA-N 377.893 4.279 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)NC(=O)Nc2ccccc2F)cc1 8157211 OGALBCONNHVXPQ-FQEVSTJZSA-N 399.466 4.100 0 40 GIAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1c[nH]c2ccccc12 8713719 RBNOQNBUDCKQRH-NWDGAFQWSA-N 394.452 4.029 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc12 10815359 RJOPAPPDNUWODO-UHFFFAOYSA-N 396.560 4.434 0 40 GIAB COc1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)ccc1N1CCCC1=O 11447326 CMVDESGLTAMTQJ-JKSUJKDBSA-N 384.863 4.218 0 40 GIAB COc1cccc2c(C)cc3nnc(SCC(=O)Nc4ccc(F)cc4)n3c12 11903258 LQRMWVILYPGGRX-UHFFFAOYSA-N 396.447 4.069 0 40 GIAB Cc1cc(OCC(=O)Nc2nc(CN3CCCCC3)cs2)ccc1Cl 12749544 DSOJOWHNVVWWBD-UHFFFAOYSA-N 379.913 4.108 0 40 GIAB O=C(CCn1cnc2sccc2c1=O)Nc1ccccc1Oc1ccccc1 12781923 SIRHMIYKFGZYCI-UHFFFAOYSA-N 391.452 4.279 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(Br)cc1 12987165 OAFXTTLQZXMHAG-UHFFFAOYSA-N 389.249 4.276 0 40 GIAB CCOc1ccccc1-c1noc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)n1 14085281 VJGQTTFCLUDEEK-UHFFFAOYSA-N 399.756 4.018 0 40 GIAB CCc1ccc(Cn2nccc2NC(=O)Cc2coc3cc(OC)ccc23)cc1 14185068 WZVIXMPXLMFJAQ-UHFFFAOYSA-N 389.455 4.430 0 40 GIAB CC(C)(C)c1ccc(NC(=O)Cc2n[nH]c(=S)n2Cc2ccccc2)cc1 16643681 NWQRIOVSKSSYTE-UHFFFAOYSA-N 380.517 4.468 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1F 18216073 UWQPGZZHHCGDSP-UHFFFAOYSA-N 396.171 4.388 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)c3cnccc3n2)cc1 19458724 DNUAVWOVZVKIPJ-OAHLLOKOSA-N 384.439 4.191 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2F)(C(=O)NC(C)C)C1 19498470 IUELVBHXJOKYPI-DEOSSOPVSA-N 396.506 4.189 0 40 GIAB Cc1ncsc1-c1nnc([C@@H]2CCCN(Cc3cccc4cccnc34)C2)o1 19562826 HXXJIAKIWZPSKT-QGZVFWFLSA-N 391.500 4.429 0 40 GIAB Cn1c(C(F)(F)F)nc2cc(NC(=O)CCc3nc4ccccc4[nH]3)ccc21 19717776 RIFSKKQYCAWGCU-UHFFFAOYSA-N 387.365 4.040 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2C)cc1Cl 20461831 DDEOVQNHACERQM-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB O=C(Nc1ccccc1-c1cccs1)c1cccc(N2CCCS2(=O)=O)c1 21493717 IFXSYTLSZWGIFS-UHFFFAOYSA-N 398.509 4.207 0 40 GIAB CCOC(=O)N1CCC2(CC1)O[C@]21c2ccc(Cl)cc2CCc2cccnc21 22061877 AHZBXSSTBLMSKB-QFIPXVFZSA-N 398.890 4.099 0 40 GIAB in-vitro Cc1nc2ccc(NC(=O)CC3CCCC3)cc2c(=O)n1-c1ccc(F)cc1 23143920 CGGQQUWFXAPUQQ-UHFFFAOYSA-N 379.435 4.352 0 40 GIAB CCc1c(C(=O)N(C)Cc2nc3ccccc3s2)cnn1-c1ccc(F)cc1 24572825 FBVFYRYSQQVDPN-UHFFFAOYSA-N 394.475 4.456 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)NCc1ccc(C(=O)N2CCCC2)cc1 24927822 WSNFTCMHRRFSNG-UHFFFAOYSA-N 391.298 4.088 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)c(N)c(Cl)c3)CC2=O)cc1F 26264644 TYHZQYDLRWMPNU-JTQLQIEISA-N 396.249 4.015 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CN[C@H](c3ccccc3)C(C)C)s2)cc1 29939531 VIUHPIYKCAGIOZ-FQEVSTJZSA-N 394.544 4.263 0 40 GIAB CC(=O)c1cc(CCC(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)oc1C 32824235 KJUAVNSNLGDURX-SCUMNGBJSA-N 386.488 4.440 0 40 GIAB CN(Cc1cc(F)cc2c1OCOC2)C(=O)c1occc1COc1ccccc1 32921777 YSSQFMSTOLHBJO-UHFFFAOYSA-N 397.402 4.136 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCc2cccc(COCc3ccccc3)c2)cc1 36391487 POBPXVNYZQPBKA-UHFFFAOYSA-N 388.467 4.292 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)c1cc(Br)ccc1Cl 46989222 JQYYERWDVIUENK-CYBMUJFWSA-N 387.749 4.487 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)C2CC2)c2c(C)nn(C(C)(C)C)c2n1 48272079 CUHYQAKVBSWLJU-UHFFFAOYSA-N 377.492 4.003 0 40 GIAB COCc1ccccc1C(=O)NCc1ccccc1CN1C[C@H](C)C[C@@H](C)C1 48325961 YMIZHDPNFSGQBK-RTBURBONSA-N 380.532 4.241 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1Cl 54363165 VYBIHVUIJJLWFM-UWVGGRQHSA-N 380.735 4.078 0 40 GIAB Cc1noc(CCCNC(=O)c2cc(-c3cccs3)nc3ccccc23)n1 58296815 YJVNMSRJULJRID-UHFFFAOYSA-N 378.457 4.017 0 40 GIAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CCCSc1ccccc1Cl 58356717 KYCOXOIAUZISGZ-AWEZNQCLSA-N 398.981 4.163 0 40 GIAB COc1ccc(Cn2ccn3nc(-c4cccc5ccccc45)cc3c2=O)cc1 67260735 NXPDCXCPPJIWRE-UHFFFAOYSA-N 381.435 4.373 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1ccc(-n2cccc2)cc1 71832768 SNJNBNVLDMJFLM-INIZCTEOSA-N 381.426 4.012 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3ccc(Nc4ncccc4C)cn3)C2)c(C)n1 72353361 YAQXWWISDPGPTA-LJQANCHMSA-N 390.535 4.433 0 40 GIAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccc4[nH]cnc4c3)n2)c1 72355865 PQZIJRVWLDCPHM-OAQYLSRUSA-N 399.454 4.006 0 40 GIAB Cc1ccc2cc3c(nc2c1C)OC(=O)N(CCc1ccc2c(c1)OCO2)C3 72389621 TXHZUOZAWSZMFP-UHFFFAOYSA-N 376.412 4.137 0 40 GIAB CN(Cc1nc2cc(Cl)ccc2s1)[C@@H]1CCN(c2ccccc2F)C1=O 79103783 CTAXVPHMAWBJHT-MRXNPFEDSA-N 389.883 4.326 0 40 GIAB COc1cccc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1OC 79480229 QQADUYYGPAXCAH-LJQANCHMSA-N 396.472 4.017 0 40 GIAB Cc1cc(C)n(CC2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)n1 90560610 JBYSNMAUHUXTTH-UHFFFAOYSA-N 380.414 4.463 0 40 GIAB Cc1nc(S)sc1CC(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1 95365207 DKGXEFOZYLAFSE-UHFFFAOYSA-N 385.558 4.479 0 40 GIAB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)SCC(O)=N2 95472493 YJEVAPAZYPPRJA-LJQANCHMSA-N 393.468 4.362 0 40 GIAB Cc1cccc(NC(=O)c2cc(-c3cnc(N(C)C)nc3)cn2CC2CC2)c1C 96037640 VYGDLWYDZJUKTH-UHFFFAOYSA-N 389.503 4.290 0 40 GIAB Cn1c2ccccc2c2c1cc(C(=O)Nc1cccc(F)c1)n2-c1ncccn1 96062668 REJIALWEWXCAPE-UHFFFAOYSA-N 385.402 4.304 0 40 GIAB Cn1cc(-c2cnc(-c3ccccc3)nc2)cc1C(=O)NCCc1ccccc1 96147625 DKUHPGNSYQXNET-UHFFFAOYSA-N 382.467 4.122 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccnc2)C[C@H](c2ccc(Cl)cc2)C1 102570265 MOCBTBLZDRCFST-LIRRHRJNSA-N 377.835 4.392 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@H]2C(=O)O 102625199 FQPWVODMBQFTIY-WKDRNLAYSA-N 390.483 4.304 0 40 GIAB CC(C)c1cc(=O)oc2cc(OCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)ccc12 106742956 XISDTCVEMZRSQC-ULMVMLMRSA-N 383.488 4.236 0 40 GIAB CC[C@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 169684226 VUDPZINYFLDCFP-XEGUGMAKSA-N 384.377 4.211 0 40 GIAB CCCc1nc(S/C(=C\c2ccc(OC(C)C)c(OCC)c2)C(=O)O)n[nH]1 213385762 SYXCPMVSCNZQFV-WJDWOHSUSA-N 391.493 4.161 0 40 GIAB C[C@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1)c1ccccc1 217504755 RFADOVURKGVIPS-HNNXBMFYSA-N 396.468 4.359 0 40 GIAB Cc1ccc(CSCCNC(=O)COc2ccc(Br)cc2)cc1 218813278 YFSGKOOXHPTIQS-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 222449228 LTLKUZDDKHUULB-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 222655727 IVOXAPXSXFSLHK-JOCHJYFZSA-N 398.522 4.317 0 40 GIAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222712407 YLPJOFPSNBHKIR-IBGZPJMESA-N 396.531 4.014 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)cc1 222842051 QJSXPTDMDKODRC-NHCUHLMSSA-N 392.528 4.262 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223579943 HVMJSNKWCPSUDN-UHFFFAOYSA-N 399.516 4.163 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)cc1C 223640267 MVPYWHLIZDTCAM-UHFFFAOYSA-N 397.496 4.426 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 223703013 QSMVNHLGLJBUHA-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224218374 IGRBSAQOXZMVLH-UHFFFAOYSA-N 394.924 4.003 0 40 GIAB COc1cccc2cc(C(=O)NCc3cccc(CN4CCCCC4)c3)oc12 224668894 LMRYHEGQEHEESW-UHFFFAOYSA-N 378.472 4.357 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1C 225136787 IPFQKXYWCZYNFV-KRWDZBQOSA-N 389.517 4.201 0 40 GIAB Cc1c(NS(=O)(=O)c2ccc(Cl)cc2)cccc1-c1ccc(C(=O)O)o1 226353255 SESHMGCOQGNDGM-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 253617527 TVQDBRRFOFGWDS-CTTGABGDSA-N 376.537 4.281 0 40 GIAB O=S1(=O)c2ccc(-c3cccs3)cc2[C@H]2CN(Cc3ccsc3)C[C@H]21 306143939 YRGKKANZQLVBBM-VQIMIIECSA-N 387.551 4.232 0 40 GIAB CC(=O)c1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1 408535555 TXVPGUKGBQCTPX-UHFFFAOYSA-N 384.435 4.443 0 40 GIAB CCOc1cc(C(=S)NC[C@H]2CCCO2)ccc1OCc1ccc(F)cc1 408578842 ZQHQAMMWDHNLFT-GOSISDBHSA-N 389.492 4.248 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O 408628145 UWNSNYYGIXNTJF-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@@H](Cc2ccnc(Nc3ccccn3)c2)C1 585291977 HRUHXVULYXCTBP-SGQUHAKNSA-N 388.471 4.308 0 40 GIAB Cn1nc(C2CC2)cc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615158479 QPMSGOIKNIRACT-FPOVZHCZSA-N 396.510 4.099 0 40 GIAB O=S(=O)(Cc1cc(F)ccc1F)NCc1cc(-c2ccsc2)cs1 1775969605 BWRVQEARRIMTMI-UHFFFAOYSA-N 385.482 4.374 0 40 GIAB CCCc1cc(O)nc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1 11443378 JMDWSAVZVGXKGR-UHFFFAOYSA-N 387.505 4.094 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)Nc2cccc3ccccc23)n1C[C@H]1CCCO1 915427 FHTZIRBHCNGZAA-RHSMWYFYSA-N 396.516 4.038 0 40 GIAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3C)n2C)cc1 917690 FMSTXAGZSXBXDA-MRXNPFEDSA-N 395.532 4.163 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 20745314 KLAVGPPRLLVOLK-MRXNPFEDSA-N 381.457 4.452 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C(C)C 1364245 KJFQTFHPDJBAFN-UHFFFAOYSA-N 382.917 4.204 0 40 GIAB COP(=O)(CC(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC 1567841 UVQIGMVGYNRRGV-UHFFFAOYSA-N 385.441 4.089 0 40 GIAB O=C(O)C[C@]1(O)C[C@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O 1903712 YTRNLFYTHYWDAU-KBXCAEBGSA-N 389.275 4.008 0 40 GIAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@@H]1CCCO1 2645790 ZKDACESROWSNQW-NSHDSACASA-N 390.317 4.255 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 7079950 FWEFNUCTUQYSBZ-ZDUSSCGKSA-N 386.517 4.257 0 40 GIAB COC(=O)CSc1nnc2c3c(C)c(C)cc4c3n(c2n1)C(C)(C)C=C4C 7449497 WUFHQCSSPZKDNH-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(-c2ccccc2)cc1 7688955 OHRZJTSFNWUGQD-UHFFFAOYSA-N 391.423 4.410 0 40 GIAB O=C(COc1ncnc2scc(-c3ccccc3)c12)NCc1ccccc1 2636746 QBYYMZXVCLWBEN-UHFFFAOYSA-N 375.453 4.054 0 40 GIAB Cc1cc(F)ccc1NC(=O)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 51317161 NEIWVHHTXIEHMI-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccc(N4CCCC4=O)c3)n2)cc1 7921779 SAFAPVPBPNACNX-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB Cc1cc(OCC(=O)N[C@H]2CCC[C@@H]2n2ccnc2)c(C(C)C)cc1Cl 32915547 LUWWWJCCUNUKFF-ROUUACIJSA-N 375.900 4.257 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3ccc(N(C)C)cc3)cs2)cc1OC 16597511 XWKJAXIOUAAWFQ-UHFFFAOYSA-N 383.473 4.146 0 40 GIAB Cc1ccccc1-n1nc(C(=O)NCc2ccccc2)nc1-c1ccc(F)cc1 8476540 PEHVSYUTRMWYSR-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 8807614 AAZJIGGPOTXPSB-UHFFFAOYSA-N 386.473 4.057 0 40 GIAB COc1ccc(C2=NN3[C@H](CCSC)Oc4ccccc4[C@H]3C2)cc1OC 102740560 QZEZNFGDZGNBOB-UTKZUKDTSA-N 384.501 4.327 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c1 103718790 LZJFGLFRLQMCBV-CQSZACIVSA-N 376.378 4.314 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393150 GREQYZNOSLEQNU-UHFFFAOYSA-N 388.389 4.410 0 40 GIAB Clc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1 2914682 WJCLOIRSJDGSMA-CABCVRRESA-N 390.672 4.235 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1cccc(OC)c1 20485646 NVXVLVNNZKZJKB-HXUWFJFHSA-N 384.476 4.021 0 40 GIAB C[C@H](NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccc(F)c(F)c1 23392398 QNAXOZQDZUSFAI-NSHDSACASA-N 388.336 4.466 0 40 GIAB CCc1noc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 12527751 AGYIFZGKVHDPAC-UHFFFAOYSA-N 377.473 4.096 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 47911340 LSWCMYWBNXNRKN-WMZOPIPTSA-N 390.270 4.134 0 40 GIAB COc1ccc(-c2cc3ccc(OCC(=O)OC(C)(C)C)cc3oc2=O)cc1 1317626 OPYVIAGCOSLITP-UHFFFAOYSA-N 382.412 4.189 0 40 GIAB biogenic C[C@H](SCCOc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2 25217744 OHXNGIRUEYZLIZ-ZDUSSCGKSA-N 393.892 4.250 0 40 GIAB COc1ccc(CN(Cc2cccc3ncccc23)C[C@@H]2CCCO2)cc1OC 57811186 XCTXSYHOHQJMPH-FQEVSTJZSA-N 392.499 4.433 0 40 GIAB CCCCc1ccc(CC(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1 56467479 IPBGWBKUOGSPEY-UHFFFAOYSA-N 384.545 4.054 0 40 GIAB O=C(COc1ccc(F)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1 27999269 VGLYLAOJWXDJJD-UHFFFAOYSA-N 387.842 4.140 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12 26843784 LAOCGEOADJVNDA-UHFFFAOYSA-N 377.849 4.363 0 40 GIAB Brc1cc2c(cc1CSc1cnc3ccccc3n1)OCCO2 27544317 OMZFBKWPIKTCSR-UHFFFAOYSA-N 389.274 4.456 0 40 GIAB COc1ccc(C(=O)[C@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1OC 58197348 UDFNODQLQMOVCD-LBPRGKRZSA-N 375.494 4.117 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccccn2)cc1 10394680 KAXWMSCUIFRFFO-UHFFFAOYSA-N 385.423 4.300 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12)c1cc2ccccc2o1 12794303 AISCQIGIXOPOCZ-BEFAXECRSA-N 386.455 4.222 0 40 GIAB CCOc1ccc([C@H]2C[C@@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1 2395991 NYEOYMYOFJILAF-CVEARBPZSA-N 387.846 4.198 0 40 GIAB Cc1ccc(C)c(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)CC2)c1 2405967 QWYHGNPRLOMDMN-UHFFFAOYSA-N 375.451 4.194 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1C 3530501 BQDKJROKXAOXAM-UHFFFAOYSA-N 384.382 4.179 0 40 GIAB Cc1cccc(OCC[S@](=O)[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 12913486 ZLLMQMAJLADMMO-CBZJRKILSA-N 387.545 4.447 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)c1 17969111 SDHHCKMHTUBODL-UHFFFAOYSA-N 388.876 4.274 0 40 GIAB COc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@H]2c2ccc(C)o2)cc1 4090765 FUSIZPZPOLQYAR-JOCHJYFZSA-N 390.439 4.026 0 40 GIAB biogenic O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1 13512946 WLLUFYWNQIDVGU-FQEVSTJZSA-N 386.313 4.099 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C[C@@H](C)C[C@@H](C)C1 17078946 JGUDSTMNQDTOOI-GASCZTMLSA-N 386.517 4.118 0 40 GIAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cc(=O)[nH]c2ccccc12 4473522 KFXZIUMCMCPIAW-QHCPKHFHSA-N 383.403 4.309 0 40 GIAB O=C([C@H](N[C@@H](c1ccccc1)c1cccs1)c1ccccc1)N1CCOCC1 14141757 UFQPPOOHNTXODH-FCHUYYIVSA-N 392.524 4.027 0 40 GIAB C[C@H]1CCCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)C1 5451654 QXUBCDXXWSULFM-INIZCTEOSA-N 376.456 4.130 0 40 GIAB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)C31C[C@H]1c1ccccc1 4664295 PYWFUMYQCCIDME-QGKXLNAHSA-N 375.855 4.435 0 40 GIAB Cc1nnc2sc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nn12 4705275 DNYXJISMSHTEOS-UHFFFAOYSA-N 375.413 4.160 0 40 GIAB Cc1ccc(OCc2n[nH]c(SCc3cc(=O)oc4cc(C)ccc34)n2)cc1 6711162 PGCBBZSXHICBKU-UHFFFAOYSA-N 393.468 4.399 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 7057903 SQOBPNWKWZCXCS-SNVBAGLBSA-N 396.274 4.400 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cs1 7438248 RJPSNECULOXKQI-UHFFFAOYSA-N 391.496 4.493 0 40 GIAB O=C(OCc1csc(-c2ccsc2)n1)c1cccc(N2CCCC2=O)c1 19357848 ZBQRAGFLZFRZJG-UHFFFAOYSA-N 384.482 4.355 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3ncc(Cc4ccccc4)s3)cc2N1 9514848 PXORECZENCZOKU-UHFFFAOYSA-N 381.482 4.030 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(NC(=O)c2ccco2)cc1 9657859 ZQXZYDFYTXYREO-UHFFFAOYSA-N 390.424 4.303 0 40 GIAB CCOC(=O)[C@H](NC(=O)CCc1ncc(-c2ccccc2Cl)o1)[C@H](C)CC 72303266 RUIFUNBQQSLTJB-BFUOFWGJSA-N 392.883 4.022 0 40 GIAB O=C(NC1CCN(CC(F)(F)F)CC1)c1cc2c(s1)-c1ccccc1CC2 84576830 MCRLASMMSYIXFM-UHFFFAOYSA-N 394.462 4.270 0 40 GIAB CC(C)CN1c2ccccc2C2(CCN(Cc3cccs3)CC2)S1(=O)=O 306126486 DXKJQAWDCKQNAX-UHFFFAOYSA-N 390.574 4.045 0 40 GIAB C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1cccc(Br)c1 32796157 TUWUERAGWHZXHO-VIFPVBQESA-N 382.641 4.322 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1O 409412403 WDCVZIUOLTVCRZ-UHFFFAOYSA-N 388.880 4.055 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 408706422 QDKSDJHJJFBRQP-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@@H](C)CCc1ccccc1 32908121 ZWMGWMITJJARDZ-AWEZNQCLSA-N 397.544 4.095 0 40 GIAB CCn1ccnc1CN1CCCCC[C@@H]1Cc1c(C(N)=O)sc2ccccc12 72370699 ZKSJAYCYMMHYBL-MRXNPFEDSA-N 396.560 4.204 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)Nc1cccc2c1CCCC2 35289565 NCCPSASNGKEAAU-FQEVSTJZSA-N 393.487 4.209 0 40 GIAB CN(CCCNC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccccc1 219965437 MIDPTKQNXJBMAZ-UHFFFAOYSA-N 379.548 4.319 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 220351908 QHTYLPZLGKQQEY-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223639261 MUBXJLXHYXVXFV-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 222953990 OTCYLWJZSQVUAC-HXUWFJFHSA-N 380.488 4.336 0 40 GIAB O[C@@H]1[C@H](Cc2ccc(OC(F)F)cc2)SC(=S)N1Cc1ccccc1 225392857 GIQPGEWJDFGHGH-JKSUJKDBSA-N 381.469 4.051 0 40 GIAB CC(=O)N(CC(C)C)c1nc(C)c(C(=O)Nc2cc(Cl)ccc2O)s1 40267134 XDKCPKGZGKEZMY-UHFFFAOYSA-N 381.885 4.072 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223314286 DSETYFINIKTFIA-NRFANRHFSA-N 398.522 4.399 0 40 GIAB Fc1cccc(Cl)c1CSCCNC(=S)Nc1ccc2c(c1)OCO2 225367841 CGWCESYLXXGDOW-UHFFFAOYSA-N 398.912 4.428 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccccc1C(C)(C)C 223714534 IDMJZHAIAUAMIJ-HXUWFJFHSA-N 385.504 4.345 0 40 GIAB COCCc1ccnc(NC(=O)c2occc2CN2c3ccccc3C[C@@H]2C)c1 585082344 GTIQSRAMVGZHJD-INIZCTEOSA-N 391.471 4.067 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1OC 260756001 CRWYQJVFDJPHPJ-ZTFRIQLXSA-N 389.908 4.342 0 40 GIAB Cc1cccc(Oc2cc(CNC(=O)N3CC[C@@H](C)O[C@@H](C)C3)ccn2)c1C 1616043761 JAGNBIOIMCJLQT-SJORKVTESA-N 383.492 4.200 0 40 GIAB CCC(CC)[C@@H](NC(=O)N1C[C@@H](C)O[C@@H](c2nnc(C)o2)C1)c1cccs1 663766343 AMLPARHTYLPGNI-SRCQZFHVSA-N 392.525 4.088 0 40 GIAB CCc1ccc([C@H](C)NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1 57993072 RHQWQVQSNGKEQM-KRWDZBQOSA-N 385.529 4.131 0 40 GIAB C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@@H](O)c1c(F)cccc1Cl 107509366 JXHGHHHTGHSWFI-UZCIPKQKSA-N 379.884 4.048 0 40 GIAB C[C@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)[C@H](C)C1 5043620 XYFJGNDRIGZIKX-VLXAULBPSA-N 396.413 4.397 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)n2)cc1 5180149 QXJPRKGUEAVTII-LLVKDONJSA-N 387.896 4.202 0 40 GIAB CN(C)c1ccc(-c2cc[n+]3c(O)c(-c4ccc(N(C)C)cc4)sc3n2)cc1 5334457 AXSZLMWIHXXPJO-UHFFFAOYSA-O 391.520 4.053 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 5872503 AUECWVIAMTXWDP-UHFFFAOYSA-N 393.314 4.153 0 40 GIAB COc1ccccc1-c1cc(C(=O)N[C@@H](c2ccccc2)c2cccnc2)no1 12148275 QAPVLTVQDWIBQV-QFIPXVFZSA-N 385.423 4.265 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 12408160 BYPZFFWTYDTPIH-WMZOPIPTSA-N 375.513 4.008 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1sc(-c2ccc(F)cc2)nc1C 12805732 UEASLQDFLLJYGZ-UHFFFAOYSA-N 397.475 4.243 0 40 GIAB CC1(C)C[C@H](NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1 13674060 GIFOWCITDDPGLR-HNNXBMFYSA-N 396.306 4.030 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1OC 13687029 VSXISSBARLFFAK-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cccc2ncccc12 19589264 GDKYNARGIVNZOE-YMPZKCBVSA-N 389.474 4.076 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(-c2cccc(F)c2)no1 19718155 TZCCDEVTDLZEDL-UHFFFAOYSA-N 380.354 4.117 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)cc1 226354991 DNCGELRGUSHMBL-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1F 15693849 JQFNJHNNTOOWJW-AWEZNQCLSA-N 387.430 4.086 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2N2CCOCC2)cc1 7572746 FFPUSBXOACTQKC-XDOYNYLZSA-N 385.920 4.379 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3ccc(OC)cc3OC)ccc21 9137230 KLKWDQFMHLHVKI-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB Cc1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C 18067909 PUPPCBDMRHGFTO-MDQWUCQQSA-N 393.531 4.420 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102619304 WQBGYEHHLWDJIU-XYJRDEOASA-N 377.838 4.195 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1 31031319 LSRXQGSBJLVSRO-CQSZACIVSA-N 389.446 4.462 0 40 GIAB CCOC(=O)[C@@H]1CC[C@H](C(=O)OC(C)(C)C)CC[C@@H]1N[C@H](C)c1ccccc1 1857793289 KQHFZPNXAIHAGE-MDNKFWRPSA-N 389.536 4.417 0 40 GIAB COc1ccc2nc3sc(C(=O)Nc4ccccc4OC)c(N)c3cc2c1 917588 SAKBBKQPEGUDGT-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCCC1 917895 YXNGBBXZEVBZCA-UHFFFAOYSA-N 385.411 4.250 0 40 GIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@H]2c2ccc(Oc3ccccc3)cc2)cc1 1083161 SBOPPHPYUBJPSZ-QFIPXVFZSA-N 393.464 4.248 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN1C(=O)Nc1cccc(C(C)=O)c1 1343674 MFAPLIAUKDTMJP-HXUWFJFHSA-N 393.487 4.395 0 40 GIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cccc(C)n2)CC1 29794277 RCGDHGSVTPYPPQ-HXUWFJFHSA-N 398.478 4.118 0 40 GIAB COc1ccc(CNCC[C@@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)cc1OC 4769654 OBUCWJVKGWIGLC-OHUGHZGNSA-N 396.575 4.482 0 40 GIAB COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)c1 4881449 HMWQOROWISATHX-UHFFFAOYSA-N 399.170 4.119 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C2C(=O)Oc3ccccc3[C@@H]12 6154374 YYQKMVZBKWGSPS-QFIPXVFZSA-N 389.451 4.316 0 40 GIAB Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1 2651016 SMCYSHFVHNGSFT-UHFFFAOYSA-N 387.534 4.061 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCOC1CCCCC1 32809194 ZKAOQOGUIQPOAQ-UHFFFAOYSA-N 384.524 4.028 0 40 GIAB Cc1ccccc1-c1noc(COC(=O)Cc2c(C)nc3ccccc3c2C)n1 8024663 KQITWZGZNAXNAK-UHFFFAOYSA-N 387.439 4.496 0 40 GIAB Cc1ccc(-c2nc(C(=O)NC3CCCCC3)nn2-c2ccc(F)cc2)cc1 8476846 JQDHJKKFOAAZQA-UHFFFAOYSA-N 378.451 4.444 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)c1cc2c(F)cccc2s1 41669513 KVPFSBWJRJIILD-UHFFFAOYSA-N 375.396 4.019 0 40 GIAB CCCn1c(NC(=O)[C@H](NC(=O)C2CCCCC2)C(C)C)nc2ccccc21 22284886 ZUNPIGLCAHQXKF-LJQANCHMSA-N 384.524 4.106 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1 655682 VCHMBRXATBRJEX-UHFFFAOYSA-N 380.301 4.059 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)c4ccc5c(c4)OCO5)c(N)c3cc2C1 661972 DBIJEJIHYVHHAT-LLVKDONJSA-N 380.469 4.353 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)no2)cc1F 12409805 ZGVDHBDSZBMJRT-UHFFFAOYSA-N 393.403 4.323 0 40 GIAB O=c1[nH]c(CN2CCc3ccccc3C2)nc2cc(-c3ccc(F)cc3)sc12 24164357 LQJYPKYEPNKCGX-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB C[C@H](SCc1nc(-c2cccs2)no1)C(=O)NCc1ccccc1Cl 24843734 KKJBXYATJOMDSS-NSHDSACASA-N 393.921 4.390 0 40 GIAB Cc1ccc(CN2C(=O)[C@@H]3CSCN3c3ccc(C(F)(F)F)cc32)cc1 1384506 WVUFPZZDAJWELK-KRWDZBQOSA-N 378.419 4.440 0 40 GIAB COc1cc(CCC(=O)Nc2ccccc2-n2nc(C)cc2C)cc(OC)c1 25013875 SUNAEQHKVUKUHW-UHFFFAOYSA-N 379.460 4.078 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)o2)cc1 1409933 VNUKATBSIQQJQD-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB CN1CCCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 61997279 INPIMIKMYSYCCS-UHFFFAOYSA-N 385.471 4.094 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2ccncc2)n1C 3275064 MLBIDNYGHFXHBX-UHFFFAOYSA-N 381.505 4.040 0 40 GIAB CCc1cccc2c1N(S(=O)(=O)c1ccc(C)cc1Br)CC2 58278444 UCLAZFXUEAVKCY-UHFFFAOYSA-N 380.307 4.071 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)OCO3)o1 28234581 OXJHKTYTAOLIJL-UHFFFAOYSA-N 381.384 4.238 0 40 GIAB Cc1cccc(Oc2ncccc2NC(=O)Cn2ccc(=O)c3ccccc32)c1C 58378190 SJUBFSRIPXCOMK-UHFFFAOYSA-N 399.450 4.444 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)S(=O)(=O)c1ccccc1Br 28042702 LEOQZSZUKXNTBJ-LLVKDONJSA-N 388.714 4.484 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)OCc1cc(-c2ccccc2)on1 10738127 FWONNGVJHZIRAZ-UHFFFAOYSA-N 385.803 4.052 0 40 GIAB CSc1nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2s1 3349448 BLSJURRETVMTOL-CQSZACIVSA-N 397.525 4.005 0 40 GIAB CCCCCOc1ccc(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)cc1 3352523 WFOSPTGPFHKWQA-UHFFFAOYSA-N 394.471 4.204 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(Br)cn3)c12 36617361 MRWCCTIHDHYBHO-UHFFFAOYSA-N 399.204 4.201 0 40 GIAB Cc1ccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3nccs3)cc2)o1 48290470 BZGQTTWUNUSBAX-UHFFFAOYSA-N 384.505 4.307 0 40 GIAB CCC[C@@H](CNC(=O)CSc1nc(C)n[nH]1)c1ccc(Cl)cc1Cl 12808882 ZBLLDBXTFSOXKZ-NSHDSACASA-N 387.336 4.212 0 40 GIAB Cc1cccc(N2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C(C)(C)C)CC2)c1C 13323424 IELBWIDOVQTVFT-SFTDATJTSA-N 385.596 4.147 0 40 GIAB Cc1ccc(-c2cnc3n2C2(CCN(C(=O)c4ccccc4)CC2)COC3)cc1 306135337 ONXRZBIPOZBEEK-UHFFFAOYSA-N 387.483 4.020 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(F)c2)NC(=O)N1C1CC1 14108527 PHXMMRMFLOLDBV-FQEVSTJZSA-N 379.435 4.276 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccco3)nc3ccccc23)on1 14146330 NEVFTPPDVRQJPW-LBPRGKRZSA-N 380.429 4.306 0 40 GIAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 14109894 BONAGMYYAWJJGO-CYBMUJFWSA-N 391.452 4.313 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCSCc2ccccc2Cl)c(C)c1 4690277 IMRIZHRFKJTIFE-UHFFFAOYSA-N 383.966 4.477 0 40 GIAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1N=CC[C@H]1c1ccccc1 6663002 WBBONQFSJACIQG-INIZCTEOSA-N 398.875 4.442 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=N[C@@H]2c1cccc(Cl)c1 4748842 YXGKKXFGRQDMNQ-IBGZPJMESA-N 393.878 4.262 0 40 GIAB CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccc(Br)cc2)C1=O 8922752 FNYABHCJZYSOKI-IBGZPJMESA-N 387.277 4.197 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)[C@]12CCC(=O)N1c1ccccc1S2 14700751 JRYJQAAZRCTCQW-LJQANCHMSA-N 390.867 4.067 0 40 GIAB C[C@H](OC(=O)c1ccc(COc2ccccc2)o1)c1nc2ccccc2c(=O)[nH]1 5754354 COMHZYNIQGFNSK-AWEZNQCLSA-N 390.395 4.013 0 40 GIAB CN(CC(=O)Nc1ccccc1Cc1ccccc1)Cc1ccc2c(c1)OCO2 7640411 URCZWKDBOCGCMU-UHFFFAOYSA-N 388.467 4.077 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(Br)cc1 7686967 GAHAKULLMXLRNU-OAHLLOKOSA-N 379.323 4.078 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)c1ccc(F)cc1 9249500 AYFPHYDXPCFOSY-UHFFFAOYSA-N 380.375 4.013 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)N(C)C 21805462 GLSCMCFYVXHRFO-SFHVURJKSA-N 399.878 4.036 0 40 GIAB COc1ccc(-n2cnnc2SCC(=O)OC2CCCCCCC2)cc1 83952418 DNMYTUZAFCOYKY-UHFFFAOYSA-N 375.494 4.024 0 40 GIAB Cc1nc(-c2cc3c(s2)CCN(C(=O)CC[C@H]2CC[C@H](C)O2)C3)cs1 95459278 JJZFUYNBDXSMIH-SWLSCSKDSA-N 376.547 4.412 0 40 GIAB COCC(=O)Nc1cc(-c2nc3cc(Br)ccc3[nH]2)ccc1Cl 79015575 OGTSGOFQWGPCDT-UHFFFAOYSA-N 394.656 4.231 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1C 408669364 GPDBHWXBAKAXRM-XMDBHEJHSA-N 390.483 4.481 0 40 GIAB COCc1nc2ccccc2c(C)c1C(=O)OCc1ccc(-n2cccn2)cc1 22872764 OUCMOXCCARROFV-UHFFFAOYSA-N 387.439 4.232 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)NCCSCc1ccsc1 29778118 ZOECUFHPSYBSBE-UHFFFAOYSA-N 376.330 4.483 0 40 GIAB CC(C)c1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1 22379900 LEPUHSJOCNOBMI-UHFFFAOYSA-N 388.533 4.338 0 40 GIAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC2CCCC2)cc1 408680021 XVFFAXRFWHYHJD-UHFFFAOYSA-N 376.456 4.247 0 40 GIAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2ccco2)CO4)cc1 12442453 LJKJGISWWBSNHG-UHFFFAOYSA-N 389.407 4.414 0 40 GIAB biogenic CN(C)c1cccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)c1 1501040009 VXWSHOGUWXCXHS-UHFFFAOYSA-N 395.557 4.395 0 40 GIAB Cn1cc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)Cc2cccc(Cl)c2)n1 72390621 HVOOAPWWIWMVPC-FQEVSTJZSA-N 394.906 4.432 0 40 GIAB Cc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c(C)c1 35291793 OLXAUJKPYPRNER-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)C(C)C 45890775 IVZLSVNEXPDGJZ-UHFFFAOYSA-N 378.108 4.259 0 40 GIAB COc1ccc(-c2noc(Cc3nnc(-c4ccc(C)c(C)c4)o3)n2)cc1OC 49405323 MEFCRHYSQSIWOR-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB CSc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 223086826 JKKCHGWVUAPCEH-JXAWBTAJSA-N 378.453 4.411 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CCc3c(Cl)cccc3Cl)ccc21 225071651 CSMBIWUPHOWYMC-UHFFFAOYSA-N 381.284 4.478 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1COc1ccccc1Cl 224484075 XWNZZJRVPRSOLZ-AWEZNQCLSA-N 377.868 4.082 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223015091 RMTOZLVRWMCXJT-NRFANRHFSA-N 398.572 4.090 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccccc2)c1 222711719 PWKUMCCRMGHJGF-XLNRJJMWSA-N 388.467 4.108 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 224237550 CGJKSBYCALUAKM-INIZCTEOSA-N 394.515 4.500 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)ccc21 225097721 KYMQUAKGMRTJAA-NSHDSACASA-N 376.865 4.142 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccccc1OC 224474582 XGUWEHDDYMODGQ-SFHVURJKSA-N 379.909 4.415 0 40 GIAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C(C)(C)Br)cc1 225595098 VACHYZMLNOOPCQ-OAHLLOKOSA-N 397.357 4.442 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96237525 YXZTUAKWIUSOQV-MRXNPFEDSA-N 385.489 4.313 0 40 GIAB COCCn1c(C(=O)NCc2cccnc2)cc2c1c1ccccc1n2C(C)C 96146351 VHQANQVOABTHPR-UHFFFAOYSA-N 390.487 4.148 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)CSc3ccc(Cl)cc3)n2)c1 95481639 IIFIROKBWFTJEY-UHFFFAOYSA-N 387.892 4.449 0 40 GIAB O=C(Cc1cccc(F)c1)N1[C@H]2CC[C@H]1c1c(Nc3cccc(F)c3)n[nH]c1C2 257343059 ZRIDIBREOVIINU-HKUYNNGSSA-N 394.425 4.262 0 40 GIAB CC1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCN(Cc4ccncc4)CC3)C[C@@H]21 257272224 NBNHXKDAYVBXIZ-RBBKRZOGSA-N 394.515 4.318 0 40 GIAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)OCCO5)OCC[C@@]31C2 257281510 OPOFVAXNQAKOIT-URWILZMRSA-N 399.531 4.257 0 40 GIAB Cc1ccc(CCCNC(=O)N(Cc2ccccc2)Cc2cc[nH]n2)c(C)c1 608623110 PUZMTRXFISDFDO-UHFFFAOYSA-N 376.504 4.371 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 642408641 CZWDOLJMICWQRM-OAHLLOKOSA-N 393.491 4.456 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2cccnc2)oc1NCc1ccccc1 585152228 CNPVSZPZLPSKBG-UHFFFAOYSA-N 387.376 4.240 0 40 GIAB CC(C)n1cc([C@@H]2OCC[C@H]2NC(=O)Nc2ccc3c(c2)CCC(C)(C)O3)cn1 585101676 RNTVEKCOVRDXTI-QUCCMNQESA-N 398.507 4.219 0 40 GIAB CC(C)(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1cccc(Cl)c1 66089203 RIKJGFUYOUDWQT-UHFFFAOYSA-N 389.286 4.298 0 40 GIAB Cc1csc(C(=O)NCc2cc3ccccc3nc2O)c1Br 1540281159 FHIKBCNGJAAKGE-UHFFFAOYSA-N 377.263 4.003 0 40 GIAB Cc1nc(-c2ccccc2Br)sc1[C@H](C)N[C@@H](C(=O)O)C1CC1 635015975 JGJYRSRUQFQECO-LKFCYVNXSA-N 395.322 4.395 0 40 GIAB O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(=S)N1C1CCCCC1 15281194 JKYKGZKQLOTYCX-VBKFSLOCSA-N 397.456 4.245 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)NCc2cccc(C(F)(F)F)c2)cc1 15976877 NLQYKVCNERNOMU-UHFFFAOYSA-N 382.407 4.072 0 40 GIAB CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2cccc3ccccc23)c1 16574977 ICAKOPOZLLNWAV-UHFFFAOYSA-N 375.424 4.474 0 40 GIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(OC)cc1 18004368 BBADCLVIOCKWMW-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB CCn1c(CN(CCCn2ccnc2)Cc2ccccc2F)nc2ccccc21 19524289 DPSKUUVYXSZDST-UHFFFAOYSA-N 391.494 4.484 0 40 GIAB Cc1c(-c2cncn2C[C@@H](C)N2CCC(C)CC2)cnn1Cc1ccccc1 19654474 QQYXYNKGEYLQEE-LJQANCHMSA-N 377.536 4.224 0 40 GIAB CCN(C(C)=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)C2(CCCCC2)C1 19703852 HNZRPEHDYDURPR-SFHVURJKSA-N 385.483 4.093 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)n2)cc1 5867600 XAXIZKSPXIMOEC-JTQLQIEISA-N 392.406 4.317 0 40 GIAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)NCc1ccccc1Cl 6881372 VKKZTMWNZOBEIC-MRXNPFEDSA-N 399.947 4.446 0 40 GIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cccc2ccccc12 11002572 ZUTDGTNLGDABHH-CCEZHUSRSA-N 383.451 4.138 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)C3(c4cccs4)CCCC3)s2)cn1 1889191450 ZMTHHDDSPDGTSD-UHFFFAOYSA-N 385.558 4.381 0 40 GIAB COc1cccc(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)c1 5108072 JSDNLAJQNDJLJN-UHFFFAOYSA-N 387.411 4.161 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12 7596782 YNPDOKYMNNBUGZ-HXUWFJFHSA-N 397.906 4.401 0 40 GIAB CCOc1cccc2c1O[C@H](c1cccnc1)N1N=C(c3cccc(O)c3)C[C@H]21 10216065 JLRWIODOBNRSRI-NFBKMPQASA-N 387.439 4.428 0 40 GIAB CCOc1cccc(-c2cc(C(=O)O)c3[nH]c(-c4ccccc4)nc3n2)c1O 17315764 OTHIVCAOXCOFPK-UHFFFAOYSA-N 375.384 4.094 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(Br)cc1 22087892 XBVHGHJKIRLLJG-UHFFFAOYSA-N 382.261 4.376 0 40 GIAB COc1ccc(OC)c2sc(N(C[C@H]3CCCO3)C(=O)C3CCCC3)nc12 23108274 AKNWTTHJXNYTLN-CQSZACIVSA-N 390.505 4.016 0 40 GIAB Cc1cc(OC2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)cc(=O)o1 206972852 NNPSZYCFDJZUGI-UHFFFAOYSA-N 395.480 4.360 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc2ccccc2c1 31403790 CXFRJZMRSZVGBV-BEFAXECRSA-N 378.497 4.383 0 40 GIAB O=C(CC1CCCCC1)NC1CCC(C(=O)Nc2cccc(Cl)n2)CC1 81549933 GGBOJYNTZPEKCO-UHFFFAOYSA-N 377.916 4.319 0 40 GIAB O=S(=O)(Oc1cccc(C(F)(F)F)c1)Oc1cccc(C(F)(F)F)c1 91252548 YDPLOHYYVKKUIJ-UHFFFAOYSA-N 386.269 4.427 0 40 GIAB in-vitro CCCCN(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1cccs1 4889933 YVRTUICZPRYFSW-HNNXBMFYSA-N 390.471 4.429 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)c1 32754661 WMHLMCWJIXZPKI-UHFFFAOYSA-N 390.414 4.011 0 40 GIAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(F)cc2)cc1 8476248 DUIXLRIGCSJQTL-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB CN(C(=O)COc1ccc2ccc(=O)oc2c1)C(c1ccccc1)c1ccccc1 32911034 WAZZTWYYWMHWPG-UHFFFAOYSA-N 399.446 4.420 0 40 GIAB CCc1cc(=O)[nH]c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1 11903353 LSLHNOPBOOZATA-UHFFFAOYSA-N 392.695 4.023 0 40 GIAB COc1ccc([C@H]2CC(=O)[C@H]3C(C)=Nc4ccccc4N[C@@H]3C2)c(OC)c1OC 100855768 FNGFKBLYDOQYFO-IQVOZAENSA-N 394.471 4.362 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102715450 QAVZKQOYKJVIKK-DNVJHFABSA-N 398.462 4.355 0 40 GIAB CCOc1ccccc1Oc1nc(CN2CCOCC2)nc2sc(C)c(C)c12 22069722 WAKHMYFFUDSYDQ-UHFFFAOYSA-N 399.516 4.331 0 40 GIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc21 52781206 BQQBKRPZCAWGMV-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](c1ccccc1)C(C)C 57473963 GTNSKFBAZNNUQA-JOCHJYFZSA-N 376.504 4.415 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C(C)(C)C)cc3)N2C1=O 1100542 YBKDVIWUKSEAPW-RDJZCZTQSA-N 386.517 4.196 0 40 GIAB CNc1nc(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc2ccccc12 24599366 RPHDZHVKEDZDJG-AWEZNQCLSA-N 378.501 4.132 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccc(F)cc1 100426480 UHTNPLQGVXFULK-WOJBJXKFSA-N 399.441 4.312 0 40 GIAB CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2C)cc1 27755181 SUUFHTJMJDIBKS-LJQANCHMSA-N 399.878 4.314 0 40 GIAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc2c(c1)OCCO2 20140779 HDINJNBHRXFFEF-UHFFFAOYSA-N 385.803 4.116 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c(-c2ccccc2)n1 57527210 UHUCFPOPKXUJAF-UHFFFAOYSA-N 375.472 4.037 0 40 GIAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCc1ccccc1 3230249 NQHBCMQKOXIWIF-CPNJWEJPSA-N 395.455 4.287 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C1c2ccccc2Oc2ccccc21 3233306 BLZUEJZBPZZLLN-INIZCTEOSA-N 399.446 4.445 0 40 GIAB Fc1cc(NC(=S)NC2CCN(Cc3ccccc3)CC2)ccc1Cl 3256775 MCBWBMMKWOZSSP-UHFFFAOYSA-N 377.916 4.430 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1 28220678 LBADGJQUJJVUNX-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cc(=O)c2ccc(Br)cc2o1 27793906 WGNNQALCQYGSDI-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccccc2)s1 2212068 QQODXRHLPRMBHC-UHFFFAOYSA-N 383.498 4.084 0 40 GIAB O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1cccs1 3319520 PZAZSVXHXCTSHH-UHFFFAOYSA-N 386.214 4.330 0 40 GIAB COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1OC 3397306 WXYWTWXZSISDIU-JTQLQIEISA-N 398.242 4.195 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](c1cccs1)C(C)C 10854086 DQIOZOXZMMHPKR-IBGZPJMESA-N 381.501 4.247 0 40 GIAB Cc1cc(C)n2c(SCc3cc(=O)oc4cc(C)c(Cl)cc34)nnc2n1 3347921 RUWDWUDZICNZSB-UHFFFAOYSA-N 386.864 4.102 0 40 GIAB CC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2417620 ALIHPMCDNOEYGO-IAGOWNOFSA-N 385.830 4.175 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)OCCOc2c(C)cccc2C)CC1 12783970 XUQDMVODORYHGI-UHFFFAOYSA-N 395.499 4.086 0 40 GIAB COc1ccc(CCN(C)C(=O)c2csc(-c3ccc(C)cc3)n2)cc1OC 12745741 XKNKWXSJQODTOH-UHFFFAOYSA-N 396.512 4.450 0 40 GIAB C[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1F 12747411 BTAHFPRJWITKCB-AWEZNQCLSA-N 387.430 4.086 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C[C@H](C)C[C@@H](C)C1 17078944 JGUDSTMNQDTOOI-HUUCEWRRSA-N 386.517 4.118 0 40 GIAB FC(F)(F)c1ccc(-c2noc(CNc3ccc4c(c3)OCCO4)n2)cc1 48332353 OVEYEUGQGKPEDB-UHFFFAOYSA-N 377.322 4.139 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2C1 28228015 BENGTRGBYPTBBK-SNVBAGLBSA-N 376.869 4.011 0 40 GIAB O=C(NCc1ccccc1OC(F)F)c1c[nH]c(=S)n1-c1ccccc1 12826955 GPXLXFZCKUCRKG-UHFFFAOYSA-N 375.400 4.066 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc12 3558437 DNMUWJHRPYCXSF-UHFFFAOYSA-N 378.211 4.426 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2Cl)C(=O)[C@]31C 4073645 CUSCWRPTJPUFFN-NRFANRHFSA-N 395.846 4.070 0 40 GIAB biogenic CCOc1cc(/C=C2/C(=O)N(C)c3ccccc32)cc(Br)c1OC 5155686 ILMNCOCESYPLEI-NTEUORMPSA-N 388.261 4.373 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1 20145175 PCEPGGLCCWEMPU-LFYBBSHMSA-N 379.412 4.108 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1cccc(C)c1 6672787 GTSZTXYJZFREKO-UHFFFAOYSA-N 389.455 4.364 0 40 GIAB COc1cc(/C=C/c2noc(-c3ccccc3O)n2)cc(Br)c1O 6668666 AAOUJZIBNGNXPI-VOTSOKGWSA-N 389.205 4.089 0 40 GIAB COc1ccc(-c2nnc(COC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 18322074 PBFZIZDXEMSAMO-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1nn(-c2ccc(Cl)cc2)ccc1=O 6756821 STYZVPGFHCUOQN-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1 4814653 RPOPJPOTKLODAQ-SNVBAGLBSA-N 393.925 4.194 0 40 GIAB C[C@H](NC(=O)COc1cccc(N2CCCC2=O)c1)c1ccc2ccccc2c1 7064633 HLOQQIWUZYQVMM-KRWDZBQOSA-N 388.467 4.223 0 40 GIAB NC(=O)c1[nH]cnc1NC(=O)c1oc2ccccc2c1CSC1CCCCC1 7987787 DZDMOCQMNKFVBF-UHFFFAOYSA-N 398.488 4.073 0 40 GIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)N[C@H](C)CCCC(C)C 9460098 YBACCDWFTBBZKP-QGZVFWFLSA-N 386.540 4.450 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 95482510 OWIXAXZOKMKNTR-LJQANCHMSA-N 379.460 4.136 0 40 GIAB O=C([C@H]1C[C@H]1c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 95469944 QVUNJUAAHQAZOE-OALUTQOASA-N 388.433 4.153 0 40 GIAB Cc1nccn1-c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)cn1 98116461 FPJKIAMSTCKNKQ-UHFFFAOYSA-N 385.427 4.360 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cn1 95964770 CJAHAZLITIBYQD-UHFFFAOYSA-N 393.679 4.088 0 40 GIAB CCS[C@H](C)c1noc(CN(C)CC(=O)Nc2ccc(C(C)C)cc2)n1 89274813 GRWZIYGSBLHNAH-CQSZACIVSA-N 376.526 4.078 0 40 GIAB COc1ccccc1CNC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 61721862 SEVLJWIGWOJVKE-UHFFFAOYSA-N 386.495 4.033 0 40 GIAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3O)nc2c1 408628377 SCOPRRUPLMELEB-UHFFFAOYSA-N 383.473 4.286 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1 32092494 DITBPIUFKCIDCE-KRWDZBQOSA-N 378.407 4.478 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)c1 33333173 ZQMFAKPHXABJHW-DEDYPNTBSA-N 389.430 4.326 0 40 GIAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)c1 72349393 ZFCJSWOFIQMRKR-JOCHJYFZSA-N 385.511 4.325 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1 33326009 VAPWTMWZHZWSRA-QGZVFWFLSA-N 379.485 4.379 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)COc1cc(Cl)ccc1Cl 47320207 OSAMCLJYSMUXJQ-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224517338 YLXZJHQCKAJLPM-NRFANRHFSA-N 398.572 4.358 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 225369574 YAMQWTNUJGGJHQ-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC[C@H](C)C1 225635823 DFDOHNHZJXGLHW-CVDCTZTESA-N 388.552 4.475 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 222869394 RHXKSXILYPERJI-QGZVFWFLSA-N 385.851 4.206 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCC[C@@H](C)C3)n2)cc1 225946528 QTBUZCFBMYJXAA-CQSZACIVSA-N 389.956 4.161 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(OCC)c(C)c3)n2)cc1 224415533 GFURHZWAXXBWOX-UHFFFAOYSA-N 395.459 4.115 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)ccc21 225107358 XCKJAZQLEGWFFJ-LLVKDONJSA-N 376.865 4.142 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)c1 40117445 ULUCYTPPODBGMT-HXUWFJFHSA-N 389.492 4.032 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CCSc3ccc(Cl)cc3)ccc21 225021965 UBOMVNQWYQHEIT-UHFFFAOYSA-N 378.906 4.374 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225586376 JHLLPCDRAIUCTC-SFHVURJKSA-N 384.495 4.009 0 40 GIAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(Cl)cc21 223362238 QZGJLVCKWAFOOW-UHFFFAOYSA-N 394.880 4.192 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)ccc1Cl 223831245 XVRGNCSVQJRIPK-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225492648 MQKCOHDVDBAQLW-UWJYYQICSA-N 384.495 4.090 0 40 GIAB CCCSc1nnc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)s1 223692776 ZMKDBHTVGUPUNO-AWEZNQCLSA-N 394.541 4.030 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCC(C)CC1 225856307 OZEQJTNEKUYYJK-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB O=C(CCc1ccc(F)cc1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257331288 XSEFEHZKYZIZBR-HSZRJFAPSA-N 396.462 4.166 0 40 GIAB Cc1cc(Nc2ncccn2)cc([C@@H]2CCN(C(=O)CCC3CCCC3)C2)n1 257221217 DOAKKSYIXSGQTP-GOSISDBHSA-N 379.508 4.210 0 40 GIAB Cc1ccc(NCc2n[nH]c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 5448237 CGWGYKFSVWRGKE-UHFFFAOYSA-N 381.505 4.073 0 40 GIAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccccc2F)cc1 11116585 RHLPGRBMYLZJCC-PMACEKPBSA-N 397.475 4.342 0 40 GIAB COc1ccccc1CNc1ncc(-c2cnccn2)c(-c2cccs2)n1 12184724 IGRYZRKGJRTRRC-UHFFFAOYSA-N 375.457 4.283 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 12824216 CTIKWTYCCADPSE-SFHVURJKSA-N 388.471 4.019 0 40 GIAB COc1ccc2c(c1)/C(=C1\N=C(c3ccco3)OC1=O)C=C(c1cccs1)O2 13729499 FJLKGYGHIJHRGP-RGEXLXHISA-N 391.404 4.498 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 14404878 NAKFUEUVCOCYTI-UHFFFAOYSA-N 376.460 4.480 0 40 GIAB CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cc3ccccc3s1)CCO2 14879540 MLEOYGKUBPRSJH-HSZRJFAPSA-N 396.556 4.065 0 40 GIAB CCc1cc2cc(C)ccc2nc1SCC(=O)N1CC(=O)Nc2ccccc21 15935719 FJURDIHUNHXAHL-UHFFFAOYSA-N 391.496 4.183 0 40 GIAB NC(=O)c1c(NC(=O)COc2cccc3ccccc23)sc2c1CCCCC2 17080639 URXSUZCJYOEQIU-UHFFFAOYSA-N 394.496 4.287 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCCc1nc2cc(Cl)ccc2[nH]1 19561047 ULBGGTHAASBGGO-UHFFFAOYSA-N 397.891 4.016 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)C2CCC2)C1 19591040 LRMYTEJXFLTWME-HSZRJFAPSA-N 396.556 4.113 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCCC2)C1 19591395 MULCDAYHMKGOFU-VWLOTQADSA-N 390.527 4.051 0 40 GIAB Cc1c(C(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)cccc1N1CCOCC1 19664161 DEQWCCZJEXWUSE-UHFFFAOYSA-N 392.503 4.258 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 6233772 UYSQNMLCIHPBKS-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB COc1ccc(CN2Cc3ccccc3OC3(CCC(CO)CC3)C2)c(F)c1 12122609 AJAFAAYZQOHEDJ-UHFFFAOYSA-N 385.479 4.150 0 40 GIAB Cc1c(C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)[nH]c2c1C(=O)CCC2 30313693 LUNYZSMAPRQRRX-UHFFFAOYSA-N 380.366 4.013 0 40 GIAB O=C(c1cc(-c2cccs2)on1)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 238878943 OTNHCSVOBVBNBB-LLVKDONJSA-N 398.469 4.144 0 40 GIAB COc1cccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1OC 5083815 FUTIVFJMNJOKFR-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)c1 5223072 SPQKPSQPYIGUKJ-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccccc2)cc1OC 6818752 SIEKETCVSXHQQU-UHFFFAOYSA-N 397.500 4.013 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NCC2CCN([C@H]3CCSC3)CC2)cc1 225576971 SZHOWXLUALXJPH-IBGZPJMESA-N 375.582 4.323 0 40 GIAB CCOc1cccc2cc(C(N)=O)/c(=N/c3ccc(Cl)cc3Cl)oc12 4177552 MCDGTYMHYNOVPY-PYCFMQQDSA-N 377.227 4.470 0 40 GIAB Cc1cc(CNCc2ccc3c(c2)OCO3)cc(C)c1OCc1ccccn1 30543992 PDCBALWNIZGMRX-UHFFFAOYSA-N 376.456 4.296 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCC([C@@H](O)c2ccccc2)CC1 31267821 XBECVCDOFQGFLK-NRFANRHFSA-N 376.456 4.236 0 40 GIAB COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1OC 100778737 NAPKGJSMGPEKOJ-UHFFFAOYSA-N 391.379 4.323 0 40 GIAB biogenic CCn1cc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)c(C)n1 655728 VBOADHFPTRUZIK-CQSZACIVSA-N 395.410 4.002 0 40 GIAB FC(F)(F)c1c(-c2nnnn2-c2ccccc2)cnn1-c1ccc(Cl)cc1 721388 OPPGRANXJZIKGE-UHFFFAOYSA-N 390.756 4.187 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCCc2ccccc21 917112 HXKQBAKVZKOJHO-UHFFFAOYSA-N 385.876 4.462 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1Br 1099341 ZEJPREYHDVKKFO-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB Fc1ccc(-c2nsc3c(N4CCN(c5ccccc5)CC4)ncnc23)cc1 1379880 LPDBJXNQVZMVEQ-UHFFFAOYSA-N 391.475 4.219 0 40 GIAB CCOc1ccc(NC(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1 1380316 IPHZJBJCILCBTJ-UHFFFAOYSA-N 382.439 4.443 0 40 GIAB Cc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(C)c1 1913992 YQSUXOWOAQSRGR-UHFFFAOYSA-N 386.517 4.140 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1 2215646 YXUCSGLPVCZNBO-UHFFFAOYSA-N 399.834 4.138 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C3=O 2414293 VEWBZBPPYLXPAF-DYESRHJHSA-N 389.451 4.134 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C3=O 2431297 JEEYGCXNNOFGDI-HXUWFJFHSA-N 387.391 4.145 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1ncnc2sc3c(c12)CCC3 3268745 RYDZBTMPYDYUEJ-LBPRGKRZSA-N 381.526 4.250 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1 3316523 YYPYRAKKNUGLEF-UHFFFAOYSA-N 382.504 4.127 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 3565124 RIFPJNGBVIUZMM-SNVBAGLBSA-N 387.983 4.491 0 40 GIAB CCCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12 4268046 RUNTUNKRQFDJNZ-UHFFFAOYSA-N 382.416 4.441 0 40 GIAB COc1ccc2nc(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)[nH]c2c1 4274048 NKASQBVLLAZKIP-JTQLQIEISA-N 386.502 4.340 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1 4816764 BQAKIIOXZALYQH-LEWJYISDSA-N 390.487 4.463 0 40 GIAB CC(=O)N[C@H](SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl 4843914 AYFLNMQFEINANE-LLVKDONJSA-N 393.833 4.451 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1CCc1ccccc1 5018202 BBABXIIIXAMBMC-UHFFFAOYSA-N 380.517 4.177 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)/C(Cl)=C1/Sc2ccccc2NC1=O 5722666 VSRUGCAIVWHLGG-VLGSPTGOSA-N 388.920 4.122 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1 6105386 SASQAOYDPROLBC-CYBMUJFWSA-N 389.484 4.235 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1 6141942 CWPBYXKUUCJJJJ-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB CC(=O)c1sc(NC(=O)c2cc(=O)c3ccccc3o2)nc1-c1ccccc1 6305809 PIIHLFYAJISGEF-UHFFFAOYSA-N 390.420 4.371 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccccc2F)cc1 6679270 RFGBPHYWYDVIDS-BFUOFWGJSA-N 397.475 4.492 0 40 GIAB Cc1ccc(OCCn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 6753135 PJGWRXNHDLKRQY-UHFFFAOYSA-N 385.467 4.354 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)c(C)c1 6767382 BXNOIODXLITUMC-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 7050948 ZBZBSLGXYKMNHB-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB COC(=O)c1cc(CSCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)oc1C 7147328 SBWRRTZZZNMUEF-AWEZNQCLSA-N 375.490 4.102 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 7217417 NJRHUEUCRKAJSW-KRWDZBQOSA-N 386.498 4.025 0 40 GIAB CC(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1 7800003 AWLPUAVPGQIQIY-CSKARUKUSA-N 392.436 4.393 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)ccc1Cl 8160217 DFPQDEVIMRFWJX-SFHVURJKSA-N 375.852 4.224 0 40 GIAB O=C(NCCc1ccccc1F)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8390717 UVRXDXANMDXOCJ-JOCHJYFZSA-N 389.426 4.252 0 40 GIAB COc1ccc(-c2cnn3c(N)c(-c4cccc(Cl)c4)cnc23)cc1OC 8569804 OEXXKYBYCCAYCZ-UHFFFAOYSA-N 380.835 4.316 0 40 GIAB CC(C)[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)NCc1ccccc1 8852753 MFFZQLYAKPHCQH-IBGZPJMESA-N 381.501 4.094 0 40 GIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)[nH]n2)c1 8994139 WXQZEMISSQDYCL-UHFFFAOYSA-N 382.420 4.400 0 40 GIAB O=C(NCCCc1ccc(F)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 9062649 JKPWPEXLCPIRAT-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9168814 PQPMPQGTTBJHIJ-CYBMUJFWSA-N 386.238 4.218 0 40 GIAB COc1ccc(-c2cs/c(=N\c3cccc(C)c3C)n2CCO)cc1OC 9317470 LEHWNZVVKOTHKQ-DQRAZIAOSA-N 384.501 4.075 0 40 GIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(-n2cccn2)cc1 10322089 LTWZUXFYCCZNOQ-UHFFFAOYSA-N 379.423 4.439 0 40 GIAB COc1ccc(OC)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 10985497 JOHJPLXNSSXCPQ-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB CCCCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O 11565900 JNJOQMHBHJXMKC-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)c1 12540099 XAHCYLUFHFLEER-UHFFFAOYSA-N 398.466 4.224 0 40 GIAB O[C@@H](COCc1ccccc1Cl)Cn1c(-c2cscn2)nc2ccccc21 12540815 SNVCQPHYOZLJNR-OAHLLOKOSA-N 399.903 4.391 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(Cl)cc2)c1 12760301 MGEBBNAYKCHGNE-CYBMUJFWSA-N 387.896 4.052 0 40 GIAB O=S(=O)(c1ccc(F)cc1F)N1CCC[C@H]1c1nc2ccccc2s1 12971310 XVCYDDGUBRNMHX-AWEZNQCLSA-N 380.441 4.100 0 40 GIAB COc1cc(/C=C/C(=O)N2CCN(C)C[C@@H]2c2ccccc2)ccc1OC(C)C 13013075 SODQXTOCIBGQEP-ZOXUKVPXSA-N 394.515 4.011 0 40 GIAB Clc1ccc(-c2nn3c(-c4cncc(Br)c4)nnc3s2)cc1 13735078 MLMCGQFRHDJVDW-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCC(C)CC3)no2)cc1 15860079 IJHKNKCARVOHPM-FQEVSTJZSA-N 393.487 4.446 0 40 GIAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 20255014 UUYRUEZVHAGNDD-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 20458865 GFPCVKZREQNQLV-NSHDSACASA-N 381.881 4.485 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc2sccc2c(=O)n1C 22121219 LMFBFZCSINIXLB-NSHDSACASA-N 383.498 4.148 0 40 GIAB CCOc1ccc2ncc(C(=O)c3ccccc3)c(N3CCN(CC)CC3)c2c1 22573632 XKAJNOQMEZCYOJ-UHFFFAOYSA-N 389.499 4.006 0 40 GIAB Cc1ccccc1CN1CCN([C@@H](C)c2nc(N)c3c(C)c(C)sc3n2)CC1 22809158 CYNXKBWHLCBSAR-INIZCTEOSA-N 395.576 4.078 0 40 GIAB COC(=O)c1cc(NC(=O)Cc2csc(-c3cccs3)n2)c(F)cc1F 22889888 VGNDJYZCIKPKOC-UHFFFAOYSA-N 394.424 4.118 0 40 GIAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(Cc2ccccc2)CC1 27048940 XHNJUIBALMSJHU-UHFFFAOYSA-N 384.570 4.123 0 40 GIAB Cc1cc(OCC(=O)N2CCCC[C@H]2CCN2CCCCC2)ccc1Cl 27994753 COOGMUSXSGNMBK-SFHVURJKSA-N 378.944 4.284 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 30011798 ARTWPULQXTWPPL-INIZCTEOSA-N 392.480 4.079 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CCc1c[nH]c2ccccc12 31466589 GOXPATWTHBBYCB-UHFFFAOYSA-N 377.488 4.286 0 40 GIAB Cc1ccc(OCC(=O)Nc2nonc2-c2ccc3c(c2)CCCC3)cc1C 32594073 HMFKCPHMDWVXCB-UHFFFAOYSA-N 377.444 4.250 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(OCc2cscn2)cc1 36408767 LDAGDTAGNIRFII-UHFFFAOYSA-N 394.500 4.360 0 40 GIAB O=C(Cc1ccccc1Cl)NCc1cccc(C(=O)Nc2ccccc2)c1 40106743 KDFHBYNLUGFTOV-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N[C@H](C)c3ccncc3)c12 40130188 ZZFRJPRZNSNRNA-CYBMUJFWSA-N 377.492 4.258 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)n[nH]2)c1 51315626 OPPOYSAUNJDTJH-UHFFFAOYSA-N 377.322 4.236 0 40 GIAB C[C@H]1CCc2sc(C(=O)N3CCC[C@H]3c3nnc4n3CCCCC4)cc2C1 54551989 SOYFDBXFZFVBGI-HOCLYGCPSA-N 384.549 4.168 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4ccc(Cl)c(Cl)c4)oc3c2)C1 70461381 DENHVSGJKUTLHD-JTQLQIEISA-N 391.210 4.239 0 40 GIAB Cc1oc(C)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1Br 71837481 QZAYKBPRJQRZQC-UHFFFAOYSA-N 394.265 4.452 0 40 GIAB CCc1nnc([C@@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)o1 71893912 SCCVQBAYOZRJJC-MRVPVSSYSA-N 380.271 4.033 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(NC3CCC3)nc2)cc1 72213876 LTQCEYGBCADHQF-HXUWFJFHSA-N 385.533 4.270 0 40 GIAB COc1cccc2c1ccn2CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 72325489 LGSSDTROARIAPZ-UHFFFAOYSA-N 381.863 4.144 0 40 GIAB biogenic O=C(O)CN(Cc1ccc(OCc2ccccc2)cc1)Cc1cccc(F)c1 73633134 LUBQCXBJZIWTOH-UHFFFAOYSA-N 379.431 4.492 0 40 GIAB CCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)Nc1cccc(COC)c1 75109442 ZFSSXAJYAFPTMX-UHFFFAOYSA-N 379.501 4.038 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc2c(c1)OCO2 89814409 XDXGQZXTSQBLHT-UHFFFAOYSA-N 389.433 4.125 0 40 GIAB C[C@@H](c1ccncc1)N1CCC(NC(=O)Nc2ccc(-c3ncco3)cc2)CC1 89910237 VCMFAZNQFJRPBR-INIZCTEOSA-N 391.475 4.084 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@@H](/C=C1/C=CN(Cc3ccccc3)CC1)C2 95934685 FPYFEKPOEKQALJ-PGNDWZGLSA-N 375.468 4.405 0 40 GIAB CCc1cccc2c(C3=CCN(C(=O)c4cc(C(C)=O)cn4C)CC3)c[nH]c12 95948194 BIRNYVLSRQEGNM-UHFFFAOYSA-N 375.472 4.201 0 40 GIAB Cc1nnc2ccc(C(=O)Nc3nc(-c4ccc(OC(C)C)cc4)cs3)cn12 95957926 UKAFGSWSMUAAAI-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CC(C)[C@@H](CO)N(Cc1ccccc1)Cc1ccc(Oc2cnccn2)cc1 97032743 FVGIKUGUZIUWKZ-JOCHJYFZSA-N 377.488 4.288 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCc1ccc(OC)c(OC)c1 216361993 AOQUZHUXMOPIBC-OAQYLSRUSA-N 393.483 4.373 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1 223228154 UJGNZVXWOJWOFH-UHFFFAOYSA-N 396.890 4.200 0 40 GIAB CCCOc1ccccc1CCCNC(=S)Nc1ccc2c(c1)OCCO2 225625362 QGXZFYDOKXIXRA-UHFFFAOYSA-N 386.517 4.166 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(Cl)cc1 225739276 VUUNGAKACIQLPO-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB CCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cc1C(=O)OC 225834243 KTTQNWQZZVYRNN-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OC)c1)C1CC1 225857650 NWOSRUWLBNZJFL-LHSJRXKWSA-N 377.481 4.184 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1-c1cn2c(n1)SCC2 253471054 AQURVLMWPXYFCY-SOFGYWHQSA-N 391.452 4.036 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@H]4C[C@H]3[C@@H]3O[C@H]34)[C@@]1(Cl)C2(Cl)Cl 253633074 DFBKLUNHFCTMDC-SJCBHVRESA-N 380.913 4.481 0 40 GIAB aggregator,endogenous,in-man CCN(Cc1ccncc1)C(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1cccc(Cl)c1 257211621 BZOPLUBHDDVKLZ-CTNGQTDRSA-N 399.922 4.083 0 40 GIAB Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)c4cnccn4)C3)c2)cc1 257275011 NNPDFPYKIMEIIQ-SFHVURJKSA-N 387.487 4.252 0 40 GIAB Cc1cc(C(=O)N(CCn2ccc(-c3ccncc3)n2)C2CCCC2)c(C)o1 390826645 OEIHFBIIBMZNJO-UHFFFAOYSA-N 378.476 4.240 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)c1 408906431 BKUROQJVSVERBN-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cccc(Br)c1 409085712 ZRUWHRHSPGJLMJ-PTNGSMBKSA-N 379.323 4.182 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)n1 409150452 BXQVQPNZOKYPBX-OQLLNIDSSA-N 389.274 4.389 0 40 GIAB Cc1cc(NC(=O)c2cc(NC(=O)N(C)C)ccc2Cl)n(-c2ccccc2)n1 507717456 YVRJWRYPBOQRRR-UHFFFAOYSA-N 397.866 4.180 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 544412734 NRKGBOWXTOWUDE-QFIPXVFZSA-N 392.543 4.295 0 40 GIAB CC[C@@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3cnn(CC4CC4)c3)ccc21 585105761 JIDGUYPDDRMDLP-QGZVFWFLSA-N 393.531 4.401 0 40 GIAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)c2cccs2)cc1Cl 585146754 LDPPLEJINAJBPI-CYBMUJFWSA-N 397.905 4.114 0 40 GIAB CC(=O)N(C)C1CCN(C(=O)N[C@H](c2ccc(F)cc2)C2CCCCC2)CC1 637671123 VDASGDUCTYQPKA-NRFANRHFSA-N 389.515 4.099 0 40 GIAB CC[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1229283209 LOIYUTFTEJNSCZ-ZWKOTPCHSA-N 392.588 4.009 0 40 GIAB C[C@@]1(CNc2ncnc3cc(Br)sc23)OCCc2sccc21 1559204530 LBSHFSYYOKDCPR-HNNXBMFYSA-N 396.335 4.415 0 40 GIAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)N[C@H]1c1ccccc1F 2049251894 FVCRWAHFKWVHAF-IBGZPJMESA-N 384.476 4.407 0 40 GIAB COc1ccc(Nc2nnc(-c3cc4cc(OC)ccc4oc3=O)s2)cc1 856287 PZFLQDABBKIUIN-UHFFFAOYSA-N 381.413 4.072 0 40 GIAB CC[C@@H](C)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938089 BXTNZHLEVRDHIE-IOHHNLJHSA-N 399.057 4.396 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(N)=O)c23)C1 1326322 JFBTUTLHWCNQGS-LLVKDONJSA-N 375.563 4.297 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c(OC)c1 1370495 PGJFJYAXQUAMHQ-PMACEKPBSA-N 394.515 4.019 0 40 GIAB O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O 1617526 XACRYJAWPVFHLE-UHFFFAOYSA-N 388.375 4.391 0 40 GIAB CCOC(=O)[C@H](Cc1cn(C(C)=O)c2ccccc12)P(=O)(OCC)OCC 1643300 YQTBZDKZLZTNRV-SFHVURJKSA-N 395.392 4.042 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(C)C)cc2)N2C(=O)[C@H](C)SC2=N1 2463209 ILJLBSMMLXPGSG-KSSFIOAISA-N 386.517 4.410 0 40 GIAB COC(=O)c1ccc([C@@H]2C(C)=C(c3ccc(Cl)cc3)N=C3N=NNN32)cc1 2647870 CPULZGQOUORIJN-KRWDZBQOSA-N 381.823 4.156 0 40 GIAB CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 3283929 UMUJYHZFKOCMPW-UHFFFAOYSA-N 377.387 4.381 0 40 GIAB C[C@@H](OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3442495 GFHDADJQNRQZCR-LLVKDONJSA-N 387.848 4.043 0 40 GIAB CCC1=NN(C(=O)c2cccc(C)c2)[C@](O)(c2ccc(Br)cc2)C1 4286321 ONBDABJGYOFPAF-LJQANCHMSA-N 387.277 4.215 0 40 GIAB Cc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(Cl)cc1 4675408 WYQNBQIBRXYNTD-CHWSQXEVSA-N 378.929 4.111 0 40 GIAB CCC1CCC(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)cc2)CC1 4827249 RTSQCTNWSFSZTP-RJYAGPCLSA-N 392.565 4.088 0 40 GIAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1 4977154 VJFDRQVHDJBPBN-UHFFFAOYSA-N 379.961 4.142 0 40 GIAB COc1cccc2sc(N(CCCN(C)C)C(=O)/C=C/c3ccccc3)nc12 5122360 GKGUWXOBTGXEAF-BUHFOSPRSA-N 395.528 4.303 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc(Cl)cc1 5482826 GBWDFKLTDJBYPK-CQSZACIVSA-N 375.787 4.325 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 5483624 LLVOXHBOIOBWBN-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)cs2)cc1 5972026 FDILGRVFHUITPF-UHFFFAOYSA-N 383.498 4.499 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccc(-c3ccc(Cl)cc3)s2)no1 6000119 WOYYOBUCSNRBHN-UHFFFAOYSA-N 376.821 4.160 0 40 GIAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(OC)cc1 6169105 CWFLHQYLSSVMEM-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(F)c(F)c1 6531950 SPLTXNFKXAYXQK-UHFFFAOYSA-N 385.439 4.457 0 40 GIAB O=C1CN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c2ccccc2N1 6832004 NQBRNYUPVFKORM-QHCPKHFHSA-N 390.414 4.392 0 40 GIAB C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)N(C)c1ccccc1 6946457 LFDJSISSNLHZSF-HNNXBMFYSA-N 377.440 4.059 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)o1 7195218 PEXMDMLDLXLTJN-GUYCJALGSA-N 383.473 4.312 0 40 GIAB C[C@H](NC(=O)CSc1nc(-c2cccs2)n[nH]1)c1ccc2c(c1)CCCC2 8312152 FKEWNBHEWQHUSG-ZDUSSCGKSA-N 398.557 4.382 0 40 GIAB COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1F 8470522 UGIYAQOAXNESLN-UHFFFAOYSA-N 394.859 4.064 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8475180 IVAZRVUWXBDROE-UHFFFAOYSA-N 390.826 4.194 0 40 GIAB CC(C)(C)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881775 RPVRLDVEESNUAI-UHFFFAOYSA-N 390.528 4.100 0 40 GIAB Fc1cccc(-c2nnc3sc(-c4ccccc4Br)nn23)c1 10311570 VDZXRKLTHACRPY-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB O=S(=O)(NCCCc1ccc(Cl)cc1)c1ccc(Br)cc1 10543389 TURHUDISAIRZPD-UHFFFAOYSA-N 388.714 4.014 0 40 GIAB Cc1ccn(C(=O)CCNC(=O)c2ccccc2Cl)/c(=N/C2CCCCC2)c1 10799633 IQIXQRJWQFIZEV-LKUDQCMESA-N 399.922 4.144 0 40 GIAB CCCn1cc(C(=O)N[C@H]2[C@H]3CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2)c(C)n1 12162322 AOMCKVHZBBIKKN-LGGPRVQUSA-N 381.520 4.312 0 40 GIAB Cc1cc(-c2cnc(N(C)CCc3ccccn3)nc2-c2ccoc2C)on1 12223062 FVZMYLXAMCNHOA-UHFFFAOYSA-N 375.432 4.082 0 40 GIAB CC(=O)c1s/c(=N/C(=O)c2sc3nc(-c4ccccc4)cn3c2C)[nH]c1C 12289147 UNOWTFNFFMVBKM-UHFFFAOYSA-N 396.497 4.013 0 40 GIAB C[C@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc2c(c1)OCCO2 12884469 IYTSFOGNTCMHBY-ZDUSSCGKSA-N 375.852 4.123 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1 13695937 CXMHNBVOTPDFEN-UHFFFAOYSA-N 392.499 4.301 0 40 GIAB O=C(Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12)c1ccco1 13727618 BDYGKCPTHPLLLD-UHFFFAOYSA-N 391.402 4.125 0 40 GIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CC(C)(C)C)s3)CC2=O)cc1C 13944372 BWMLMDJAHCVDCM-AWEZNQCLSA-N 386.521 4.050 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 14006548 DZNZLDYMWIMIAT-INIZCTEOSA-N 396.487 4.164 0 40 GIAB C[C@@H]1CC2(CCCC2)N2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3cc(F)cc1c32 14162441 CNURCIJOVMUACZ-ZLOXQWCVSA-N 391.446 4.001 0 40 GIAB CCn1nnc2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)ccc21 14861933 LFJZWHGQXHYHDQ-UHFFFAOYSA-N 382.427 4.247 0 40 GIAB CCCOc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1OCCC 16096000 OMCULGVNMUBJKW-UHFFFAOYSA-N 391.489 4.268 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccc(F)c3)c2)CCCN(C(=O)C(C)C)C1 19085401 JWVCLXGEHLHXBV-XMMPIXPASA-N 396.506 4.046 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCc2cccnc2)cc1OC 19561367 NXIMRGNMTGBKIG-WJNSRDFLSA-N 394.515 4.120 0 40 GIAB COc1cccc(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2Cl)c1 19564795 USUMYUNKPODOBV-HXUWFJFHSA-N 395.890 4.401 0 40 GIAB COc1cccc([C@H]2CN(C(=O)CCc3cccc(Cl)c3)[C@@H]3CCCN[C@H]23)c1 19566402 SYLWAVIYSBHERK-MQSCRBSSSA-N 398.934 4.028 0 40 GIAB CCn1cc(-c2cc(C(=O)Nc3c(C)cc(C)cc3-c3cc(C)n[nH]3)no2)cn1 19665081 KXPKKQAXACIQTB-UHFFFAOYSA-N 390.447 4.126 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 20050070 HFTKIRYTBHTMFH-CQSZACIVSA-N 394.924 4.368 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CC(=O)N(Cc2ccco2)C1 21006959 MGMAFWOLVZOIIP-INIZCTEOSA-N 375.428 4.010 0 40 GIAB COc1cc(COc2ccc(-c3nnco3)cc2)c(OC)cc1Br 22319491 BSWOJDXVOQTVGJ-UHFFFAOYSA-N 391.221 4.095 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1Cl 22408767 ZQXMGALCPZEBPX-AWEZNQCLSA-N 396.274 4.049 0 40 GIAB O=C(CSc1ccc2ccccc2c1)N1CCN(Cc2cccs2)CC1 22662267 CELBYQQIVXRUPD-UHFFFAOYSA-N 382.554 4.338 0 40 GIAB Cc1c(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)sc2cccc(F)c12 24391355 HDGVKAPZCZTILT-SFHVURJKSA-N 398.503 4.152 0 40 GIAB O[C@H](COc1ccc(-c2ccccc2)cc1)Cn1cnc2cc(F)c(F)cc21 25256428 RPZAPWNAXZNEEI-KRWDZBQOSA-N 380.394 4.421 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2c(C)cccc2C)cc1C 27741113 SHUBDOXEYSZRFB-UHFFFAOYSA-N 381.432 4.078 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 31176760 IVVXSSMRCMNCOF-KPZWWZAWSA-N 398.261 4.500 0 40 GIAB CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1cccc(C)c1 31903359 KODPPPFSPIMUQR-OAQYLSRUSA-N 377.488 4.497 0 40 GIAB C[C@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3ccc(F)cc3)n2)C1 33325250 IYCIYCMGZHZAJA-HNNXBMFYSA-N 395.434 4.180 0 40 GIAB CC(C)c1nnc(C2CCN(C(=O)NCc3cccc4ccccc34)CC2)o1 35597701 BKASYFBXDBPZTB-UHFFFAOYSA-N 378.476 4.435 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CSCc2ccc(Cl)cc2)cc1OC 38772987 CYYCOLXBACEOCQ-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB COc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)cc1 41105519 GLXZQLGVEAETQH-FGZHOGPDSA-N 386.451 4.244 0 40 GIAB COC(=O)c1cccc(NCc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 45734227 GEBXTEDVQVSXED-UHFFFAOYSA-N 377.322 4.154 0 40 GIAB O=C(Nc1cccc(OCCn2cccn2)c1)N1CCC[C@H]1c1ccsc1 47804011 GYLZNZYQNBVBKF-IBGZPJMESA-N 382.489 4.393 0 40 GIAB O=C(CSCc1cccc(Cl)c1)Nc1ccccc1C(=O)N1CCCC1 51529304 QHYUFWNCPCSETM-UHFFFAOYSA-N 388.920 4.448 0 40 GIAB Cc1cc([C@@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)on1 52008750 RVDFOETYTKKTNP-AWEZNQCLSA-N 389.253 4.133 0 40 GIAB CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1 54105905 XCGOSRWLVFOHDS-UHFFFAOYSA-N 380.463 4.378 0 40 GIAB Cc1cc(-c2noc(CCC(=O)Nc3cccc4ncccc34)n2)ccc1F 57414354 LVRPBVXWYKQXET-UHFFFAOYSA-N 376.391 4.304 0 40 GIAB COc1ccc([C@H](NC(=O)Cc2ccc(OC(F)(F)F)cc2)C2CC2)cc1 59040448 VIBOYUCGZDNGPB-LJQANCHMSA-N 379.378 4.404 0 40 GIAB Cc1c([C@H](C)NC(=O)Nc2ccccc2N(C)Cc2ccccc2)cnn1C 64053795 VFONKYAYSLUZLP-INIZCTEOSA-N 377.492 4.248 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)N(Cc1ccccc1)Cc1ccccc1 64856296 KXHXFYLXLXMNJK-UHFFFAOYSA-N 398.466 4.293 0 40 GIAB COc1cccc(CNc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)c1 67288208 WIVYAVMOCYJYPE-UHFFFAOYSA-N 379.435 4.231 0 40 GIAB COc1cc(-n2cccc2)c(C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 71284399 GHQJSJNTODYTCK-UHFFFAOYSA-N 396.443 4.072 0 40 GIAB CCc1ccccc1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCCCC2 71327964 SENKHXUPZHZQQZ-UHFFFAOYSA-N 389.499 4.179 0 40 GIAB C[C@@H]1c2cccn2CCN1C(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1 72295598 KFFULGBUOGKQDN-OAHLLOKOSA-N 378.476 4.344 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2CCC2)CC1 72345056 HKEXXPIQNYQJED-UHFFFAOYSA-N 396.556 4.113 0 40 GIAB COc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)c1 72358483 VPEHHHBALWYCHS-GOSISDBHSA-N 391.446 4.311 0 40 GIAB COC(=O)Cc1csc(N(C)C(=O)c2sc3cc(F)ccc3c2Cl)n1 78813235 DNACQSIRBYUQNK-UHFFFAOYSA-N 398.868 4.142 0 40 GIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2CCCc3ccccc32)c1 83895703 NLUQWMBQBSXWPA-IBGZPJMESA-N 378.472 4.132 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 89331039 IWYMJRSLRYCYMD-UHFFFAOYSA-N 399.497 4.051 0 40 GIAB Cc1cc(Oc2ncccn2)ccc1NC(=O)c1ccc2oc(N(C)C)nc2c1 89589224 KBRNKDMEMFOYOE-UHFFFAOYSA-N 389.415 4.037 0 40 GIAB Cc1ccc(NC(=O)CN2CC=C(c3ccnc4[nH]ccc34)CC2)cc1Cl 95462501 HKCHYRBSVYMYTM-UHFFFAOYSA-N 380.879 4.253 0 40 GIAB c1cncc([C@@H](NCCc2nnc3n2CCCCC3)c2cc3ccccc3o2)c1 95996240 JMSJXLRFQNOEAI-HSZRJFAPSA-N 387.487 4.067 0 40 GIAB CCCCCN(CCCOC)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1 96002261 OIERUKNXWCXOTJ-UHFFFAOYSA-N 390.505 4.208 0 40 GIAB CCOc1cc(/C=C/C(=O)NCc2nc3ccc(C)cc3[nH]2)cc(Cl)c1OC 97010777 QAJBMBUPHLHSSG-SOFGYWHQSA-N 399.878 4.262 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 100580367 ZIZDBJDOPITEJP-ZNZDAUKMSA-N 397.858 4.485 0 40 GIAB CCOc1c(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)cccc1OC 101014121 UHEXOGGANCPRLY-OAHLLOKOSA-N 390.277 4.159 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 222545181 OKQPVKITSGRFPE-DLBZAZTESA-N 394.515 4.500 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223090385 YERULSMPJAGBRH-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1C 223853434 MVJURAIEJJPNCB-NHCUHLMSSA-N 392.528 4.403 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1 224079954 YLQNHYRXVZPMLE-HXUWFJFHSA-N 392.543 4.138 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 224515756 CRUQYLKMMDJZBY-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225052671 JQHPYUSNJKLZDZ-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB COc1cc(C)c(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1C(C)C 225666930 LTEHZSRHVYEBEP-UHFFFAOYSA-N 394.515 4.179 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCCN3CCC[C@@H](C)C3)cc2)CCCC1 225707162 RREPQCCBYSDEPQ-LJQANCHMSA-N 388.552 4.475 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccccc3OCC)n2)cc1 225829935 VDBFSPYOLBYEIS-UHFFFAOYSA-N 398.488 4.021 0 40 GIAB CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1Cc1ccccc1 226086479 PCLDENUBNWZUOM-AYVPJYCDSA-N 391.511 4.346 0 40 GIAB O=C(C(=O)N1CCCCC1)c1cn(CCOc2ccc(F)cc2)c2ccccc12 408564766 ABAZJFHAZJQZOT-UHFFFAOYSA-N 394.446 4.055 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)N(C)C2=S)cc1 409046552 RNLXQMYDKMPPCS-WJDWOHSUSA-N 388.876 4.049 0 40 GIAB CCOc1ccccc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409121655 VIRISUPVOSFBNE-LJQANCHMSA-N 393.439 4.151 0 40 GIAB CC(C)C[C@H](C)n1nccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1 529057704 LWTPOGKYSPFAQH-KRWDZBQOSA-N 394.523 4.326 0 40 GIAB O=C(CCc1nc(O)c2ccccc2n1)N1CCC[C@H]1C[C@@H]1C[C@H]2CC[C@H]1C2 588876933 NMOXQVBHZPJEHV-XSLAGTTESA-N 379.504 4.085 0 40 GIAB COC(=O)[C@H](CC(F)(F)F)NC(=O)[C@@H](CC(C)C)c1ccc(Cl)cc1 597514679 QVWBZWVNYFPNLE-KBPBESRZSA-N 379.806 4.080 0 40 GIAB CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)c1nccc2ccsc12 626273024 WNYSWWAWPMRZPM-SFHVURJKSA-N 395.528 4.129 0 40 GIAB O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)N1CC[C@@H](O)C(F)(F)C1 663853517 FEKSIBRUIMCTBZ-QZTJIDSGSA-N 394.849 4.035 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3CCC([C@H](F)c4ccccc4F)CC3)cc21 672664381 BJKRABPKOYJUGC-FQEVSTJZSA-N 399.441 4.066 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1cc(Cl)ccc1Br 1772714652 DTBUIZZKUKMOMF-NSHDSACASA-N 392.677 4.013 0 40 GIAB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 11480024 BULZXLQCJUOMGN-HXUWFJFHSA-N 390.439 4.326 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCC(=O)c1ccc2c(c1)-c1ccccc1C2 16115271 LBVZAIFYLZPDFV-UHFFFAOYSA-N 377.827 4.272 0 40 GIAB CC[C@@H](NC(=O)[C@H]1CSc2ccccc2O1)c1ccccc1OC(F)F 60272869 JDWPQMYCICLRNU-CZUORRHYSA-N 379.428 4.409 0 40 GIAB O=C(O)c1ccc([C@H]2SC=C3Sc4nnc(C5CCCCC5)n4N32)cc1 20722180 YIKIAOXRXCZGNX-MRXNPFEDSA-N 386.502 4.312 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1 1360251 KQBHBIDMCKXBNT-CQSZACIVSA-N 399.397 4.043 0 40 GIAB CCOc1ccc([C@H]2CC(=O)n3nc(-c4ccc(OC)cc4)nc3S2)cc1 1468042 KUQXSQWTVPCPJP-QGZVFWFLSA-N 381.457 4.230 0 40 GIAB CCCCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)OC(C)C 4161354 LIAARBDNLWWZPA-UHFFFAOYSA-N 376.526 4.042 0 40 GIAB O=C(O)[C@H]1CS[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1 4558093 BPHGDLZTRUYOOJ-CVEARBPZSA-N 384.284 4.361 0 40 GIAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)C1CCCCC1 4596958 VNWPMFLJETVOSL-UHFFFAOYSA-N 388.512 4.302 0 40 GIAB O=C(CCc1ccc2ccccc2n1)OCc1cc(Cl)cc2c1OCOC2 21432198 QBMHXSXNARSLBJ-UHFFFAOYSA-N 383.831 4.431 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c(F)c1 7123729 UXEMWXLZLOTFBN-UHFFFAOYSA-N 384.190 4.131 0 40 GIAB C[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2 7265197 PDEAJAKPEVXZLR-XSXQVXRUSA-N 387.545 4.271 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccc(Cl)c(C)c3)n2)cc1 7759476 MQZGPBYYPUEDBD-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(CCC(=O)c1cccs1)NCc1cccnc1Oc1cccc(F)c1 32924713 LQVVPMCMHPNYHF-UHFFFAOYSA-N 384.432 4.354 0 40 GIAB COc1ccc(CC(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 32925161 SRJPOPFIGITJAR-QGZVFWFLSA-N 388.467 4.367 0 40 GIAB CSc1ccc(NC(=O)CCn2c(S)nnc2-c2ccc(F)cc2)cc1 12039349 QQAFFVHKVAARQE-UHFFFAOYSA-N 388.493 4.124 0 40 GIAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(Br)cc1 16493452 HCDLHBYJURNHJN-UHFFFAOYSA-N 386.249 4.461 0 40 GIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 22021328 GXPUKXYXCWWTFC-UHFFFAOYSA-N 389.454 4.128 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 113967343 RHEZDSPPMGNXAL-GOSISDBHSA-N 392.496 4.132 0 40 GIAB CCc1ccc(Oc2coc3cc(OCC(=O)OC(C)C)ccc3c2=O)cc1 950688 KDBINZBEYTYPGL-UHFFFAOYSA-N 382.412 4.478 0 40 GIAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(Cc2cccc3cccnc23)C1 47262065 UIZPTGQFIBAUSR-QGZVFWFLSA-N 380.879 4.134 0 40 GIAB COc1cccc(CN2C(=O)[C@@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 1381838 REHRJNWSWYCNIP-QGZVFWFLSA-N 386.451 4.277 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(Cc1ccccc1F)CO2 55393809 YTZAUJZGIQYKCJ-UHFFFAOYSA-N 379.431 4.471 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)nc4ccc(C)cc34)CC2)cc1 25043596 NWPZJTSENHLPLU-UHFFFAOYSA-N 387.483 4.017 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1F 1406854 VWGVRLBTJZBTRJ-UJKMTWAASA-N 387.385 4.361 0 40 GIAB Cc1cc(NC[C@H](O)c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)cc2n1 57710126 RSVJOBREQBRMEE-IBGZPJMESA-N 394.862 4.209 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc(-c2cccnc2)cs1 12510565 PMNNSFUETKHBGX-LJQANCHMSA-N 390.468 4.108 0 40 GIAB CC(C)CCC[C@@H](C)NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 25344151 HWSDTPQJHABIHK-CQSZACIVSA-N 389.565 4.127 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 35183160 GRNZPDVXMDBGHG-DLBZAZTESA-N 375.255 4.251 0 40 GIAB biogenic CC(C)(C)C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316613 ZMCBMOKHKSUFJI-UHFFFAOYSA-N 395.322 4.246 0 40 GIAB COc1ccc(CCN(C)c2ncnc3c2[nH]c2ccc(Cl)cc23)cc1OC 2218485 YVFDOWLFVDBCHZ-UHFFFAOYSA-N 396.878 4.461 0 40 GIAB O=C1C[C@@H](c2ccccc2)Cc2nc3nc(SCc4ccccc4)nn3cc21 2324867 AVGQLRYLGXPBND-KRWDZBQOSA-N 386.480 4.329 0 40 GIAB Cc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2371771 OJQDKWHOSMJWIS-SNVBAGLBSA-N 384.892 4.182 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N1CCOCC1 28684244 IYVSXLFGBJOJFT-MRXNPFEDSA-N 393.512 4.083 0 40 GIAB Cc1cc(C)n(-c2ccc(CCNC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 58950947 AEQUOLOEEIBCBM-UHFFFAOYSA-N 387.405 4.480 0 40 GIAB O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCCCC1 2405351 VLWIDPJPICFRHR-UHFFFAOYSA-N 385.514 4.047 0 40 GIAB Cc1noc(C2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)n1 48374618 MDQCVNKQCLIDFQ-UHFFFAOYSA-N 375.428 4.022 0 40 GIAB C[C@H](NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(-c2ccccc2)cc1 12853625 MLXXSHDNGLXLON-KRWDZBQOSA-N 398.462 4.498 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1 12896645 RTGGHBILEHNWKW-JNKLARPZSA-N 381.472 4.479 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)COc3ccc(F)cc3Cl)o2)cs1 12899678 BONCLYYGEQSYIZ-UHFFFAOYSA-N 380.828 4.199 0 40 GIAB COc1cccc(CNC(=O)CSCc2c(C)cc(C)c(C(C)=O)c2C)c1 13012462 BXPBVRRMOKKRMY-UHFFFAOYSA-N 385.529 4.373 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1 13040535 SEXCYNYKMMIION-UHFFFAOYSA-N 380.469 4.249 0 40 GIAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 13137107 MKLRILFRDODHCD-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCN(CCO)c1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 8653695 GQEMUBVVZLVWLB-UHFFFAOYSA-N 390.512 4.214 0 40 GIAB CCOc1ccc(OCc2nnc(S)n2-c2ccc(C)c(Cl)c2)cc1 6174017 XSCPUKDHZBIHKL-UHFFFAOYSA-N 375.881 4.496 0 40 GIAB Cc1ccccc1Cc1nnc2sc(Cc3nsc4ccccc34)nn12 4667825 DHZFERBXUCKUOY-UHFFFAOYSA-N 377.498 4.286 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3cccc(Cl)c3)c(=O)oc2c1C 4743509 CODXBRJBRVUCFM-UHFFFAOYSA-N 399.874 4.321 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3ccccc3OC)n2)cc1OC 28287257 MWKBCCWQNGCZLB-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCCCn3ccnc3)cc12 15481685 UWLWZHLDJIKAEC-UHFFFAOYSA-N 399.907 4.065 0 40 GIAB Cc1cc(C(=O)CSc2nnc(NCc3ccco3)s2)c(C)n1C1CC1 7161899 UQKHVNHSDODHEL-UHFFFAOYSA-N 388.518 4.471 0 40 GIAB O=C1c2ccccc2N[C@H](c2c(F)c(F)c(F)c(F)c2F)N1C[C@H]1CCCO1 15503064 KHRSYKYHGFKZLM-LZVRBXCZSA-N 398.331 4.128 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 18241732 OYVPDEGVSMJQPH-ROUUACIJSA-N 381.815 4.015 0 40 GIAB C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc(NC(=O)c2ccncc2)cc1 70872648 VOSVWEOXEUQULV-MRXNPFEDSA-N 398.466 4.235 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3cc(C)ccc3O)cs2)cc1OC 9575278 IDXSBZXQPJPWKJ-UHFFFAOYSA-N 384.457 4.023 0 40 GIAB C[C@H]1CC[C@@H](c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1 84689445 MCJBFEUPYVYIJV-YJBOKZPZSA-N 385.533 4.356 0 40 GIAB CC(=O)N(CCC(=O)N1[C@H](C)Cc2cc(F)ccc2[C@H]1C)Cc1ccccc1 95455920 HAUVBBNRMUSMCW-IAGOWNOFSA-N 382.479 4.099 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CCc2c(ncn2CCc2ccccc2)C1 95456438 PLIPRVSDTNRWJH-UHFFFAOYSA-N 396.494 4.115 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1C 408656091 HGBZAHBNBFWQOV-FVXHZLDESA-N 377.440 4.232 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)cc2)c2ccccc2n1C(=O)c1ccc(F)cc1 28535281 JEYGBQJKZPGVCV-UHFFFAOYSA-N 391.377 4.443 0 40 GIAB COc1cccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)c1 408815369 RFUCVDHGYJIADZ-UHFFFAOYSA-N 375.857 4.120 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1 408628952 YPACJOULITZJQB-KRWDZBQOSA-N 397.544 4.266 0 40 GIAB c1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCCC4)c3)no2)cc1 35426325 LIVYOJDPWSEUHC-IBGZPJMESA-N 375.476 4.069 0 40 GIAB biogenic,in-vitro COc1ccc(/C=C2/SC(=O)N(CNc3ccc(C)cc3)C2=O)c(OC)c1 35400522 DIOJGGPLMNYBQL-VCHYOVAHSA-N 384.457 4.118 0 40 GIAB CCOCCC(=O)Nc1nc(C)c(Cc2cccc(Br)c2)s1 524456954 VTEINQFRDGJCHN-UHFFFAOYSA-N 383.311 4.170 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CC 224242733 UHNJTWFSEGGZMK-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1C 136695051 LNKRJFXKOCAHGM-KPOBHBOGSA-N 390.483 4.481 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(CC(C)C)OC)ccc1O[C@@H](C)CC 225793034 YTBYVQWWIMDVOW-BTYIYWSLSA-N 379.497 4.430 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc(C)cc1 224592756 WHNMASBKLBABCY-KRWDZBQOSA-N 392.546 4.105 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1 224202923 LHDOAIKSLDHHDT-GOSISDBHSA-N 389.879 4.145 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)s1 223999965 FTVPKQWRWAAANR-MOPGFXCFSA-N 395.509 4.357 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Cc2ccncc2)cc1 224158555 WJZOQSIPXSFFFH-JOCHJYFZSA-N 376.456 4.477 0 40 GIAB CC[C@@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807577 KZWIPDTVVDPCMH-PZPWOCDFSA-N 377.481 4.184 0 40 GIAB O=C1CS[C@@H](c2cccc(Cl)c2)c2c(O)nn(C3CCSCC3)c2N1 96118004 NYARVHWPBWCCSK-HNNXBMFYSA-N 395.937 4.085 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@@H](c1cccc(OC(F)F)c1)SCC(O)=N2 95473881 FIKOZUVKQKXGAS-OAHLLOKOSA-N 395.431 4.317 0 40 GIAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@H]4C[C@H]4C)C3)noc2n1 253592472 WEHINQOISBBJEH-WZRBSPASSA-N 381.398 4.166 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2c(F)cccc2Cl)NC(=O)N1C 57458331 IYPOFOPGLHQBNW-KRWDZBQOSA-N 391.805 4.227 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)c1 56550079 XWZOAZPLQXZSRM-GOSISDBHSA-N 388.851 4.040 0 40 GIAB CCN(Cc1scnc1C)[C@H]1CCOC2(CCN(c3ccccc3)CC2)C1 1615155078 JSRITMOMMXDQLA-FQEVSTJZSA-N 385.577 4.492 0 40 GIAB CCOc1ccc([C@@H](NS(=O)(=O)c2ccc(F)cc2)C(C)C)cc1OCC 14679410 XHFFCWANOPUBMC-FQEVSTJZSA-N 395.496 4.299 0 40 GIAB COc1cccc([C@@H]2CN(C(=O)C(C)(C)C)[C@H]3CCN(C4CCCC4)C[C@H]32)c1 19081670 KNGPPBKMRJABRL-FKBYEOEOSA-N 384.564 4.300 0 40 GIAB COc1cccc2cc(CN3[C@@H](c4ccccc4)C[C@@H]4NC(=O)CCC[C@H]43)oc12 19713926 FXGYXSFKVSRMLT-PWRODBHTSA-N 390.483 4.426 0 40 GIAB C[C@@H](CCN1CCC(c2cc(O)nc(-c3cnccn3)n2)CC1)c1ccccc1 12220678 JPBVIXNUFOOBLL-KRWDZBQOSA-N 389.503 4.012 0 40 GIAB COc1ccc2c(c1)C[C@@H](c1cccnc1)N[C@H]2c1ccc(OC)c(OC)c1 19562595 ZJBSERVUPOQSDE-REWPJTCUSA-N 376.456 4.084 0 40 GIAB COc1ccccc1CNc1nc(C)ncc1-c1nc(-c2ccsc2)no1 252500153 SNXMBUHMEOUJKE-UHFFFAOYSA-N 379.445 4.184 0 40 GIAB C[C@H]1CC[C@H](C(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)CC1 1565555318 WWZNZYDIRBIZNN-BVSLBCMMSA-N 396.575 4.333 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(F)cc1 9627876 WLJXCTHMIJSUMM-UHFFFAOYSA-N 389.839 4.369 0 40 GIAB COc1ccc(Nc2nc(C)c3c(n2)C[C@H](c2ccc(OC)cc2)CC3=O)cc1 10156634 BQUWYWRXUJCOFF-INIZCTEOSA-N 389.455 4.459 0 40 GIAB C[C@H]1CCCN(c2ccc3cccc(OCC(=O)NCc4ccccc4)c3n2)C1 17245525 MFFFBWHVJWQJNA-SFHVURJKSA-N 389.499 4.166 0 40 GIAB COc1ccc(NC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c(OC)c1 1775972776 VKASJRYZSIROLS-UHFFFAOYSA-N 392.459 4.020 0 40 GIAB CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914775 GBONCTYVBJRBIJ-UHFFFAOYSA-N 377.473 4.261 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1 40007727 VZSWFLRTWAGIJX-FQEVSTJZSA-N 378.859 4.379 0 40 GIAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1OC(C)=O 974550 HUVAAGHXHAJOPY-UHFFFAOYSA-N 389.473 4.301 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1 1399226 CXQUJROBRPVWRV-UHFFFAOYSA-N 389.474 4.334 0 40 GIAB COc1ccccc1-n1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21 2247811 HODJGAPHRNEGJW-UHFFFAOYSA-N 390.443 4.120 0 40 GIAB CC(C)c1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1 2368223 HUUGNZZBQUURIV-MRXNPFEDSA-N 375.428 4.358 0 40 GIAB Clc1ccc(-c2nnc3c4cnn(-c5ccccc5)c4ncn23)cc1Cl 2427319 IJKASEBRZHCYMB-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc2c(c1)OCO2 2620659 AGUNOVOZAUJVPE-UHFFFAOYSA-N 383.835 4.183 0 40 GIAB O=C(Nn1cnnc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2747106 CAYBTKSXFMDXKL-UHFFFAOYSA-N 384.226 4.184 0 40 GIAB O=C(NCCCCNC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1 2761158 IXABHFHDNJGNHD-UHFFFAOYSA-N 377.318 4.056 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c3nc(C)nn23)c(C)c1 2969387 UYNZZUQIHSUIBC-UHFFFAOYSA-N 391.500 4.242 0 40 GIAB CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl 3330382 SULYCZKZIXFTIK-CSKARUKUSA-N 378.255 4.208 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1F 3430172 PVHGGGNMRJQIRU-UHFFFAOYSA-N 377.828 4.184 0 40 GIAB CSc1nnc2c(n1)O[C@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 3653273 OYKQTWAFFWHMNI-QGZVFWFLSA-N 384.486 4.075 0 40 GIAB O=C(Cc1ccccc1)N1CCN=C1SCc1ccc(Br)cc1 4119996 UTZUGKOKRRYTQO-UHFFFAOYSA-N 389.318 4.123 0 40 GIAB Fc1ccccc1Cn1nnc2c(SCc3ccc(Cl)cc3)ncnc21 4166533 SIJCKAGJSMEPDT-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB Cc1ccc2nc(SCC(=O)NCCOC34CC5CC(CC(C5)C3)C4)[nH]c2c1 4171336 VVUYHUZUKZQWHH-UHFFFAOYSA-N 399.560 4.065 0 40 GIAB CCOC(=O)[C@](NC(=O)Nc1ccc(C)cc1)(c1ccc(F)cc1)C(F)(F)F 4208180 KKJYZXVTSCGSNC-GOSISDBHSA-N 398.356 4.277 0 40 GIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21 4289596 CBPJGFOKCPDRMI-UHFFFAOYSA-N 375.881 4.449 0 40 GIAB CCCC[C@H](CC)C(=O)OCCCNC(=O)[C@@H](C)OC(=O)[C@@H](CC)CCCC 4429841 PIVXTLFIOLOFOJ-QYZOEREBSA-N 399.572 4.400 0 40 GIAB COc1ccc(CNc2ncc(-c3cccc(Cl)c3)n2C)c(OC)c1OC 4678198 NRAHIHDFAZZYGL-UHFFFAOYSA-N 387.867 4.378 0 40 GIAB O=C(COC(=O)c1sc2ccccc2c1Cl)NCCc1ccc(F)cc1 4870794 STMDRJQFHPAHRK-UHFFFAOYSA-N 391.851 4.210 0 40 GIAB COCCN(Cc1cc2cccc(C)c2nc1Cl)C(=O)c1ccc(OC)cc1 4880287 VKPNVLIJKUPXER-UHFFFAOYSA-N 398.890 4.494 0 40 GIAB O=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)C12CC3CC(CC(C3)C1)C2 5157656 LMLQTJBZTFAFEP-BAGPFKLTSA-N 394.298 4.309 0 40 GIAB Cc1ccccc1OCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21 5234824 XFOGUUYTJZKECH-UHFFFAOYSA-N 388.261 4.064 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cc1ccccc1F)c1ccccc1 5632569 JSAZGMNMVMJCGS-MRXNPFEDSA-N 376.431 4.498 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2C)cc1C 6024026 VZHUJFKMIOACBB-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc2c(c1)CCC2 6035570 UQDTWEVTVDLTNI-LBPRGKRZSA-N 394.452 4.318 0 40 GIAB COc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCc1ccccc1F 6603468 NBYRNUXFKNCFRV-OVCLIPMQSA-N 392.839 4.205 0 40 GIAB O=C(COc1ccccc1F)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 6653494 DVBORACITQBGLW-FQEVSTJZSA-N 389.430 4.181 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3cc(C)cc(C)c3)C(C)C)n2)cc1 6736949 IKTOKDWRIBUQJB-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB CCCc1ccc(-c2csc(NC(=O)CSc3cccc[n+]3[O-])n2)cc1 7507311 RTSRSPSBFGEYRY-UHFFFAOYSA-N 385.514 4.127 0 40 GIAB Cc1noc(C)c1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 7718891 ZJRDPAJAUUKNFH-UHFFFAOYSA-N 381.501 4.403 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 7759499 ADDVVWKKONLDQM-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB COc1ccc([C@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2ccccc2)cc1 7780555 JZRRFWLMMFPADA-JOCHJYFZSA-N 376.456 4.362 0 40 GIAB Cc1csc2nc(CN3CCC(c4nc5ccccc5s4)CC3)cc(=O)n12 8071999 KKQJNPAGFAZRDV-UHFFFAOYSA-N 396.541 4.054 0 40 GIAB Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 8654859 QQBFBJDSACLKCJ-FQEVSTJZSA-N 386.923 4.371 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 10024225 NWADLWARVJMTMS-UHFFFAOYSA-N 377.415 4.094 0 40 GIAB CCOC(=O)c1sc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1C 10127377 WPRVPOAJBWLTNT-CYBMUJFWSA-N 378.519 4.070 0 40 GIAB O=C(NCc1ccc(N2CCCC2=O)cc1)C1c2ccccc2Oc2ccccc21 10454617 JLGVKILRPKZJGS-UHFFFAOYSA-N 398.462 4.367 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cccc(-n2cnnn2)c1 12274236 BLCQLXIHPGAXJR-UHFFFAOYSA-N 379.807 4.136 0 40 GIAB Cc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1 12416175 ZFGHMNPKHVXRBD-CQSZACIVSA-N 398.260 4.328 0 40 GIAB NC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CCC2CCCC2)s1 12442830 VVTZISHZGUTBCA-UHFFFAOYSA-N 389.546 4.296 0 40 GIAB COC(=O)c1ccc(NC(=O)Cc2csc(-c3cccc(C)c3)n2)c(C)c1 12728016 LDLIZFHKVMZPRF-UHFFFAOYSA-N 380.469 4.395 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 12778408 ZYVGFCRWYCTSCQ-CLNPQZTCSA-N 397.471 4.098 0 40 GIAB Cc1ccc(C)c(OCCOC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1 12781509 DFYCMZJMURXLIV-UHFFFAOYSA-N 395.499 4.086 0 40 GIAB COC(=O)C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1Cl 12857454 RBTXDSQTLZLWMD-HXUWFJFHSA-N 381.859 4.456 0 40 GIAB O=C(C1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1)N1CCCC1 12878016 OPAMZLQLVXZORP-UHFFFAOYSA-N 386.499 4.136 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)N(C)Cc3c(F)cccc3Cl)c(C)n2n1 12908800 AMWUKSNMDOMEKB-UHFFFAOYSA-N 388.874 4.038 0 40 GIAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc4ccccc4c3)n2)C[C@@H](C)O1 12994084 ASGJRANGHBBHDC-HUUCEWRRSA-N 381.501 4.158 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 13009692 ANVAPCICLOALGH-UHFFFAOYSA-N 391.540 4.005 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)N1CCCC1 13941674 ZHUBWJNBHJJQRH-QHCPKHFHSA-N 387.483 4.034 0 40 GIAB O=C(Cc1ccsc1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1Cl 13992436 OYNCMWAPPIFRFS-GOSISDBHSA-N 385.920 4.383 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(OCCC)c(OCCC)c1 14348676 NVQZQKBTKWFWNL-UHFFFAOYSA-N 394.471 4.329 0 40 GIAB CCn1cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c2ccccc21 16402710 DGJHECGSKDRYLC-UHFFFAOYSA-N 377.396 4.133 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc2nc(NC(=O)CCC)sc2c1 17080272 OUTDEAZXHSIPCU-UHFFFAOYSA-N 392.550 4.428 0 40 GIAB COc1ccccc1-c1cc(C(=O)NCCN(C)C)c2ccc(Cl)c(C)c2n1 17081402 ZQFZTHFKEBLINY-UHFFFAOYSA-N 397.906 4.164 0 40 GIAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 17167171 ZIRXLZWJHUPQIG-PDGQHHTCSA-N 396.468 4.149 0 40 GIAB Cc1cc2sc(NC(=O)c3cccc(Cn4cncn4)c3)nc2cc1Cl 19125815 IMVZLMGSDOVGRA-UHFFFAOYSA-N 383.864 4.150 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)C1 19528833 QYYJANLECZPDEH-QHCPKHFHSA-N 396.556 4.113 0 40 GIAB CN(C)c1nc2ccccc2cc1CNc1ccc([C@H]2CCc3nncn3C2)cc1 19699132 HCANTQDIDRAHJE-IBGZPJMESA-N 398.514 4.234 0 40 GIAB CC[C@H](NC(=O)c1cc(-n2cccn2)ccc1Cl)c1c(C)nn(CC)c1C 19717635 RFOKMNAHWLDKHD-SFHVURJKSA-N 385.899 4.240 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)COc3ccc(C(C)(C)C)cc3)sc2c1 20412402 AXCSHJKIRMVDFS-UHFFFAOYSA-N 398.484 4.398 0 40 GIAB Cc1ccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)c(C)c1 20767728 BBYHEBSIHRCZOV-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB Cc1ccc(C)c2c(=O)cc(CSc3nnc(-c4cccc(F)c4)n3C)[nH]c12 21098930 ZVZAEVCZANTILO-UHFFFAOYSA-N 394.475 4.372 0 40 GIAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nncs1 21214182 QYJGNCTVJZXMQJ-NSHDSACASA-N 378.807 4.286 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(NC(=O)c2cccs2)c1 24033695 ZNBRLXSNSYSEDK-DJJJIMSYSA-N 394.452 4.167 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc3ccccc3c2)C(C)C)cc1 24577602 CAZLLJAJSYKGBH-NRFANRHFSA-N 396.512 4.090 0 40 GIAB CC(C)[C@H](NC(=O)N1CCN(Cc2ccccc2F)CC1)c1ccc(F)cc1 25046660 JJJLZWFHOJAHCT-NRFANRHFSA-N 387.474 4.189 0 40 GIAB COc1ccc([C@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2)cc1 25665354 PCGVEKCPEMMSQT-KSFYIVLOSA-N 385.467 4.372 0 40 GIAB CC(=O)NCCc1ccc(C(=O)[C@@H](C)Sc2ccc(C(F)(F)F)cn2)cc1 31743370 RISGYUAYDOURGQ-GFCCVEGCSA-N 396.434 4.143 0 40 GIAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cc(Cl)ccc1Cl 32118992 RYGBNQCXJOMQHT-UHFFFAOYSA-N 383.344 4.422 0 40 GIAB COc1ccc(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c(OC)c1 32609933 JAYYAGBGMKZGQJ-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1 32966526 JUYYCJHLCVZIRI-UZLBHIALSA-N 384.545 4.212 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1 35264458 HNEKEEDOSDHTSH-XMSQKQJNSA-N 396.531 4.335 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@@H](C)Oc1ccc(Cl)cc1 36062795 BTGCSTHWNZVHPZ-CYBMUJFWSA-N 389.839 4.189 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)s1 40074286 HFAIEPRTIHGLBJ-HNAYVOBHSA-N 396.512 4.176 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)s1 40074288 HFAIEPRTIHGLBJ-KXBFYZLASA-N 396.512 4.176 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N(CCN(C)C)Cc2ccccc2)n1 40104886 YKEXPUFPZLAPLR-UHFFFAOYSA-N 391.519 4.085 0 40 GIAB Cn1c(CNC(=O)c2ccc(-c3nc4ccccc4s3)o2)nc2ccccc21 49574103 HLXTXXIGBNHFQS-UHFFFAOYSA-N 388.452 4.373 0 40 GIAB O=C(c1cc(Br)ccc1Cl)N1CC(c2nc3ccccc3[nH]2)C1 56907574 OUXRDIHPSIDYMI-UHFFFAOYSA-N 390.668 4.218 0 40 GIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1 57251197 YIBIZDNECUZFGQ-UHFFFAOYSA-N 389.474 4.400 0 40 GIAB CCOC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2cc(F)ccc2F)c1C 58196632 KKLCUHLLHNBABD-GFCCVEGCSA-N 377.391 4.281 0 40 GIAB CCC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@H]2CN(C)c2ccccc2)c1 58328520 YWPLOHJTAWSGCW-FQEVSTJZSA-N 394.519 4.476 0 40 GIAB Cc1cc2nc(SCC(=O)Nc3cccc(C(C)C)c3)n(C(C)C)c(=O)c2[nH]1 67236121 ZIOIXYRQFCJEPR-UHFFFAOYSA-N 398.532 4.468 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1Cc1cccnc1 67258391 DPMJPSGZSNFOLO-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 72276827 RVHFXDLOUSTCCM-UHFFFAOYSA-N 399.538 4.498 0 40 GIAB O=C(NCc1ccc(F)cc1Cl)c1ccccc1I 72331460 ZWGWCUAQFGQXSR-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB Cc1nc(C[C@H]2CCCN(Cc3cccnc3)C2)cc(Nc2ncc(C)s2)n1 72383469 JKJCJYLLHJWECH-QGZVFWFLSA-N 394.548 4.143 0 40 GIAB CCO[C@H]1C[C@@H](NC(=O)c2cccc(NC(=O)c3ccco3)c2)C12CCCCC2 78878952 CWKIADYNLCCUJG-UXHICEINSA-N 396.487 4.390 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)C3=C(Cl)CCCC3)CC2)c(OC)c1 83915507 WINPZEFHZDRMIH-UHFFFAOYSA-N 391.895 4.395 0 40 GIAB COc1ccc(CNc2cc(CC3CC3)nn2-c2ccccc2)c(OC)c1OC 95455318 NVDRHOIGHIBVNN-UHFFFAOYSA-N 393.487 4.463 0 40 GIAB COc1ccc(CN2CCC[C@]3(CCC(=O)N3Cc3cccc(F)c3)CC2)cc1 96047555 AQZMXTOWEQYTGF-DEOSSOPVSA-N 396.506 4.382 0 40 GIAB O=S(=O)(NCc1cccc(Oc2ccccn2)c1)c1ccc(Cl)s1 96382762 KGXGXJAASUJNNN-UHFFFAOYSA-N 380.878 4.067 0 40 GIAB CCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1 100423047 GZEMZGFSTVNJRC-WOJBJXKFSA-N 379.504 4.402 0 40 GIAB O=Cc1ccc(OCc2ccc(F)cc2Cl)c(I)c1 216810437 QRRSSXZFZTYSGZ-UHFFFAOYSA-N 390.579 4.475 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1)CC(C)(C)O2 219550245 DOMNMCNNCSZOKD-OXQOHEQNSA-N 383.488 4.498 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(c3ccc(C)cc3)CC2)cc1 219864207 UPZZOIKIVXECII-UHFFFAOYSA-N 380.532 4.359 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 222659247 PLTOPNOXEKEWAV-IBGZPJMESA-N 396.531 4.178 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222771044 MLYANLWAFHGJDR-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223745175 SBIZXKACDHHPTB-UHFFFAOYSA-N 379.909 4.264 0 40 GIAB O=S(=O)(NCCOc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 223979913 XRBDMAXXBGIQLU-UHFFFAOYSA-N 380.680 4.004 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc3c(c2)CCCC3)CC1 224005578 JSWXWTNGYMAOIS-UHFFFAOYSA-N 398.934 4.255 0 40 GIAB O=C(CSCc1ccc(F)cc1)NCc1cccc(CN2CCCCC2)c1 224680645 PNDCXDAZDALEJW-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1ccc(Cl)cc1 225239315 VVXJWUUXIWCUGU-NTEUORMPSA-N 393.921 4.048 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225247194 OLQNARZWBJLGCX-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB COc1ccc(OCCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 225298009 HGMBQBJYXKCODF-UHFFFAOYSA-N 383.473 4.320 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225492590 MQKCOHDVDBAQLW-LAUBAEHRSA-N 384.495 4.090 0 40 GIAB O=C(NCC1CCN([C@H]2CCSC2)CC1)c1ccc(-c2ccccc2)cc1 225570689 OZHRHJYWVHJRMH-QFIPXVFZSA-N 380.557 4.301 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCCN3CCC(C)CC3)cc2)CCCC1 225707130 GASWKZBWLYNSBG-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(C)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 225946025 GSRDPFSTXDSWBU-HZPDHXFCSA-N 383.565 4.062 0 40 GIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@@H](c3ccccn3)N(C)C)CC2)cc1 257219848 DILLVVLYHKUSGS-HFMPRLQTSA-N 379.548 4.158 0 40 GIAB Clc1ccccc1CN1CCO[C@H](c2cc(CCOc3ccccc3)[nH]n2)C1 257297592 RHZAYTTWAYKQGJ-QFIPXVFZSA-N 397.906 4.258 0 40 GIAB COc1ccc(S(=O)(=O)NCCc2ccc(-c3ccoc3)s2)cc1Cl 390832000 WOEODQBVDDCFSI-UHFFFAOYSA-N 397.905 4.191 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@H](N2CCc3ccccc3C2)C1 408607345 LDTHLYVYXLFJNL-FQEVSTJZSA-N 399.332 4.112 0 40 GIAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1 408628365 RVDUKFMHBCGJBA-VZUCSPMQSA-N 392.480 4.443 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c1C 408667543 BIKWDXJUFXIADG-QFIXIFRTSA-N 388.467 4.257 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 409162239 YUVOLIJKIFAGDZ-LDADJPATSA-N 396.468 4.069 0 40 GIAB COc1ccc2[nH]cc(C3CCN([C@H](C(=O)O)c4ccccc4F)CC3)c2c1 565721554 QTAKDUHTZJMWPU-NRFANRHFSA-N 382.435 4.321 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC[C@H](Oc2ccncc2Cl)C1 575611685 FZZJKCVJHRAIFJ-LBPRGKRZSA-N 384.785 4.437 0 40 GIAB Cn1c([C@H]2Cc3ccccc3O2)nnc1N1CCC[C@H](c2cc3ccccc3[nH]2)C1 669798744 SFJVSKIYFPTYCO-PGRDOPGGSA-N 399.498 4.357 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3cccc(F)c3)CC[C@@H]2N1c1cccc(F)c1 1615158022 PLPSRPIMFKJLQR-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1Cc2c(O)cc3c(c2O1)CNC3=O 1772591519 CNUACMUVPKQEDD-BHNVPJQESA-N 385.504 4.163 0 40 GIAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc2c(c1)OCO2 8004705 CYMGFLLYKVVRAD-MRXNPFEDSA-N 395.484 4.191 0 40 GIAB COc1cc(C(=O)N(C)c2nc(-c3ccccc3)cs2)cc(OC)c1OC 882023 VDRIXFDHCSDAAB-UHFFFAOYSA-N 384.457 4.113 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@H](C)C3CC3)c3ccccc3n2)cc1OC 8156369 SIIBKDVZGUZFOB-CQSZACIVSA-N 376.456 4.447 0 40 GIAB Cc1cccc2cc(CN(C(=O)c3ccco3)C3CCCCC3)c3nnnn3c12 1376746 YLJIRUNTEVKSPG-UHFFFAOYSA-N 389.459 4.154 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 20727592 QITQBFKJIKUXPN-HNNXBMFYSA-N 395.484 4.494 0 40 GIAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1cc(Cl)ccn1 40817216 BGOPFJWGCORWEZ-UHFFFAOYSA-N 385.830 4.111 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCCCC1 2628163 AJOXWVAQIPDHAX-UHFFFAOYSA-N 396.491 4.178 0 40 GIAB CN1[C@@H]2CC[C@@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1ccccc1)C2 2802065 YWHWEOAUGFWULG-NHCUHLMSSA-N 387.527 4.478 0 40 GIAB Cc1nn(-c2ccc(C(=O)Nc3cccc(-c4nnco4)c3)cc2)c(C)c1Cl 32777343 JYXLKTYRYWUISJ-UHFFFAOYSA-N 393.834 4.445 0 40 GIAB Cc1cc2nnc(S[C@H](C)C(=O)N3CCc4ccccc43)n2c2ccccc12 4843512 RZALJIWARRPFFH-OAHLLOKOSA-N 388.496 4.261 0 40 GIAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 6024042 UXRSGSWUOSPXRF-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 6056814 SUVBZTLIBRYKHZ-GFCCVEGCSA-N 382.243 4.251 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)OCCOc3ccccc3F)c12 32869714 QZRNVXYKFRYHJB-UHFFFAOYSA-N 382.347 4.166 0 40 GIAB Cc1noc(C)c1CCc1cc(O)n2nc(-c3cccc(Cl)c3)c(C)c2n1 100776241 QYBUZBIACIAJBX-UHFFFAOYSA-N 382.851 4.454 0 40 GIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1cccnc1)oc1ccccc12 22466031 KLBHGOPPFKHFQS-ZDUSSCGKSA-N 390.395 4.174 0 40 GIAB Cc1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)c1Cl 22912865 UPWUOEXGIPHOQL-UHFFFAOYSA-N 398.359 4.120 0 40 GIAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)O)cc3)o2)cc1C 107666185 KLTPAVPDGGVUMP-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=C1/C(=C/Nc2nccs2)c2ccccc2C(=O)N1c1cccc(Cl)c1 103004980 PRJIEFQKMHRPCL-LFIBNONCSA-N 381.844 4.437 0 40 GIAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2SC2CCCC2)Oc2ccccc21 25266478 GQMBDMLGJPCNER-HXUWFJFHSA-N 396.512 4.474 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@H](C)c1ccccc1Cl 57303840 WRLQLLAIWRQPHN-CQSZACIVSA-N 382.895 4.432 0 40 GIAB Cc1cc(-c2cc(C(=O)NC3=NCCS3)c3cnn(C(C)C)c3n2)c(C)s1 12740909 FVOYXOLGFDSIIF-UHFFFAOYSA-N 399.545 4.190 0 40 GIAB O=C(Nc1ccc(F)cc1F)N(Cc1cccc(O)c1)C1CCC(O)CC1 58283351 ZMRKWZCWJQQOAG-UHFFFAOYSA-N 376.403 4.008 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 58391147 WWWHQFBOZBABGE-INIZCTEOSA-N 398.413 4.104 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1 2302889 UDXWIECOYXHISS-GFCCVEGCSA-N 394.294 4.143 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccccc1OC[C@H]1CCCO1 12928497 BNIVDGWSDXLFLQ-OAHLLOKOSA-N 376.250 4.259 0 40 GIAB CC(=O)Nc1nc(C(=O)N2CC=C(c3cccc4ccccc34)CC2)cs1 63690681 UZWYSQVCTFPHQV-UHFFFAOYSA-N 377.469 4.184 0 40 GIAB CCn1c(SC)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 4039461 ZFPQDCJCDFMMSL-UHFFFAOYSA-N 395.315 4.204 0 40 GIAB COc1ccccc1[C@H](C)NCC(=O)N(Cc1ccccc1)Cc1ccco1 49580900 RQPSEQRYQMTJOA-SFHVURJKSA-N 378.472 4.168 0 40 GIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)C23CC4CC(CC(C4)C2)C3)c1 6098586 FDLVIZQVFRZDHP-UHFFFAOYSA-N 382.533 4.157 0 40 GIAB CN(C)C(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 5175673 KZFFTMYJRPXCSX-XMHGGMMESA-N 394.858 4.459 0 40 GIAB CCN(CC)C(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 13945770 LWTQWKXUOZVDPT-HSZRJFAPSA-N 389.499 4.280 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccncc1 8738699 KFYZHXZHUSUTIG-JOCHJYFZSA-N 396.450 4.421 0 40 GIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)Oc2ccccc2)cc1 408737774 OTGCCKYGXKEMAH-OAQYLSRUSA-N 390.439 4.034 0 40 GIAB COc1cccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c1OC 4512717 XTTJVJWGPGWQAJ-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccc(F)cc2)nc1 4561824 SRUGIQAMAHBFBG-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB COc1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1OC 4511733 JIXAJEZJLQJJHV-UHFFFAOYSA-N 378.413 4.283 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(N)s3)ccc21 5405069 MCHZCDVNVLTAHB-LLVKDONJSA-N 397.529 4.367 0 40 GIAB CCOc1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)ccc1F 4667108 ZTJQMQQATCLCSM-UHFFFAOYSA-N 385.460 4.292 0 40 GIAB CCN(CC)[C@H](CNc1cnn(-c2ccccc2)c(=O)c1Cl)c1ccccc1 6652139 KYRMQSAUVZPSGV-HXUWFJFHSA-N 396.922 4.381 0 40 GIAB CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3nc(N)sc3c2)cc1 7057277 ZFRDBPRVMGJLMQ-GFCCVEGCSA-N 383.473 4.186 0 40 GIAB O=C1Cc2cc(-c3csc(NC(=O)c4cc5ccccc5o4)n3)ccc2N1 7036809 ZSRXYUVKOFZFAR-UHFFFAOYSA-N 375.409 4.303 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cccc(Cl)c3)n2)cc1 7759801 LUXFRJPWQQVZPR-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(-n2cccc2)c1 9155867 OKAJNYIVFFLVMQ-UHFFFAOYSA-N 387.483 4.033 0 40 GIAB C[C@@H]1CCN(C(=O)Cn2c(=O)oc3cc(Cl)ccc32)c2ccccc2S1 7866809 FGRGCOVSJADZDC-GFCCVEGCSA-N 388.876 4.165 0 40 GIAB CCC[C@@H](C)NC(=O)C(=O)c1c(-c2ccc(OCC)cc2)cc2ccccn12 408676985 PGFUFFUPIHARMP-MRXNPFEDSA-N 378.472 4.493 0 40 GIAB CCN1CCN(Cc2c(C)nc3ccc(Oc4ccccc4)cc3c2O)CC1 19793250 YXROIKAXRNTNJO-UHFFFAOYSA-N 377.488 4.179 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc2c(c1)OCCCO2 9867321 QZPAANYBLGHYCL-UHFFFAOYSA-N 397.862 4.307 0 40 GIAB c1ccc(-n2c(CN3CCCC3)nnc2Sc2ncnc3ccsc23)cc1 71877747 IWPQMCZTJPTSRP-UHFFFAOYSA-N 394.529 4.019 0 40 GIAB COc1ccccc1C(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1 408972625 PYOMASGBMQDYKE-UHFFFAOYSA-N 398.846 4.218 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)NNc1nc(C)nc(Cl)c1C 95464804 QMNQKEUVCFBXQU-UHFFFAOYSA-N 388.880 4.241 0 40 GIAB COc1ccc(C(=O)Nc2cc(CCc3ccccc3)ccn2)c(OC)c1OC 95964157 ORAHMIKVPRQIEH-UHFFFAOYSA-N 392.455 4.145 0 40 GIAB CC[C@@]12CCCN1C(=O)N(Cc1nc(-c3ccc(Cl)cc3)cs1)C2=O 95992525 GUKCAZPCTPHFEW-SFHVURJKSA-N 375.881 4.170 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)c1c[nH]c3cccc(c13)N2 1547138286 FRBNCXYXILUEMW-SFHVURJKSA-N 377.831 4.022 0 40 GIAB biogenic CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Oc3ccccc3)cc1)C2=O 408722451 UJVCCNBKROXVKT-FDDCHVKYSA-N 377.440 4.222 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6n[nH]cc6C5)(C4)C2)C3)cc1C 522281260 QZAKSPRGBMCZGO-WWVRUBFXSA-N 389.543 4.449 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1coc(Br)c1 30576333 LRBQTXFWFCHPJV-UHFFFAOYSA-N 393.218 4.147 0 40 GIAB N[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1Cl 72227549 BYNCZRIQJCBJOY-KGLIPLIRSA-N 375.177 4.427 0 40 GIAB COc1ccc(-n2nc(C)c3c(C(=O)Nc4cc(C)ccn4)cc(C)nc32)cc1 36616649 ACBMTLTTYMWENH-UHFFFAOYSA-N 387.443 4.002 0 40 GIAB COc1ccc(Cl)c2ccc(-c3nn4c(C(F)(F)F)nnc4s3)nc12 61720582 CFYVZXDMKRYDDK-UHFFFAOYSA-N 385.758 4.082 0 40 GIAB COc1ccccc1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 35291770 ZGGMLIYXJDISFJ-UHFFFAOYSA-N 398.894 4.043 0 40 GIAB O=C(Nc1ccccc1-n1cccn1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 48152266 QAXGKXIYARZWGC-MRXNPFEDSA-N 386.459 4.160 0 40 GIAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(OC(C)C)cc1 227147222 POAVSUWZTIJVLC-UHFFFAOYSA-N 379.254 4.079 0 40 GIAB Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc4ccccc4c3)s2)cc1 225425064 FWDDHFDVXDMJPX-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872980 OILQDRVPNWROMF-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccccc1C(C)(C)C 223718555 DZHBIOQJWHTXPA-GOSISDBHSA-N 385.504 4.345 0 40 GIAB C[C@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)c1ccc(F)cc1 48324158 DTHDSPSZAOKBKT-WMLDXEAASA-N 376.501 4.050 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NCCSCc1ccccc1F 225811735 QSPNLVMPPYRELQ-UHFFFAOYSA-N 387.398 4.273 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCCC3)cc1Cl 223670297 KBLBXLMHBWXHRP-UHFFFAOYSA-N 387.863 4.413 0 40 GIAB C[C@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)Nc1ccccc1 227159653 LLAMTAKUJPUKBU-ZDUSSCGKSA-N 386.249 4.041 0 40 GIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 225399204 MGCFJSXIIWWIRK-UHFFFAOYSA-N 398.311 4.428 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)COc2ccccc2C)cc1C(C)C 223890156 VWRJRWGFZVCVDH-QGZVFWFLSA-N 391.533 4.181 0 40 GIAB O=C(O)c1cccc(-c2nc(CN3CC4(CCOCC4)[C@@H]4CCC[C@@H]43)cs2)c1 577760725 ODLIGHFSFYWSNK-MOPGFXCFSA-N 398.528 4.289 0 40 GIAB CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)c1nc2ccccc2[nH]1 96223883 KKQNJQWTKSPYSY-SFHVURJKSA-N 378.501 4.279 0 40 GIAB FC(F)(F)c1ccc2oc(CN3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)nc2c1 95980439 COPQSDVEGOEIRF-LBPRGKRZSA-N 391.397 4.222 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cccc(OC)c2F)O[C@@H]2C[C@H](C)CC[C@H]21 257294520 QUNPWKSVPACYFP-XTSRKLGDSA-N 393.499 4.012 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@H]2CCN(Cc3ccc4cc[nH]c4c3)C2)ncn1 257230446 GCJNRSZUBQRUKN-GOSISDBHSA-N 387.487 4.294 0 40 GIAB C[C@@H]1CC[C@H](C(=O)O)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 616579714 VFQIPWNLOUNKEF-WIEQDCTASA-N 379.456 4.415 0 40 GIAB c1ccc(-c2nc3c(s2)CN(c2ccnc(N4CCCCC4)n2)CC3)cc1 664302084 DBYCPBXNXGPDEH-UHFFFAOYSA-N 377.517 4.153 0 40 GIAB O=C(c1ccc(Cl)c(F)c1)N1CCC[C@]2(CCCN2C[C@@H]2CCCO2)CC1 585100545 NBHTZBSYGPQDMD-UWJYYQICSA-N 394.918 4.119 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCC3)ccc2C)c1 17357270 IOWMAFHUMNHYMK-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB Cc1nc2ccc(C(=O)N3CCC[C@@H]3c3nnc(-c4ccccn4)o3)cc2s1 19286567 HAANLMNQOOVZNN-MRXNPFEDSA-N 391.456 4.027 0 40 GIAB O=C(Cc1cccc(Cl)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1 19293356 KQPYHLHOZMFWND-LJQANCHMSA-N 380.879 4.421 0 40 GIAB NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)CC2CCCC2)C1 19333501 BPDHZTSNJKWVOD-QHCPKHFHSA-N 396.556 4.242 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(-c2ccc(F)cc2)no1 19659410 BOIXDTTVWDXTNE-UHFFFAOYSA-N 380.354 4.117 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cccc(OC)c3)no2)cc1 19661055 FKIRUXIMDKCYQO-FQEVSTJZSA-N 378.428 4.336 0 40 GIAB Cc1ccc(OCCN(C)Cc2c(C3CCOCC3)[nH]c3ncccc23)cc1 19211060 YWRZGVZFBSNEPU-UHFFFAOYSA-N 379.504 4.276 0 40 GIAB CCCCCN1C(=O)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc21 1889139888 YZYOTOXMLOZPAV-UHFFFAOYSA-N 376.453 4.147 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cnc2ccccc2n1)c1ccccc1 21896061 YTOISDPDLUDNFO-INIZCTEOSA-N 396.450 4.373 0 40 GIAB O=C(NCc1ccnc(N2CCCC2)c1)c1ccccc1CCc1ccccc1 30012802 GZCDOTPLDRXTDQ-UHFFFAOYSA-N 385.511 4.397 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)o2)c(OC)c1 6441416 LUPWEVAURYKWLN-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB CSc1cccc2sc(N(CCN(C)C)C(=O)c3cccc(F)c3)nc12 7599575 QSIRHQOVSPOKFO-UHFFFAOYSA-N 389.521 4.366 0 40 GIAB CN1CCN(c2nc3ccc(NC(=O)c4ccc(Cl)s4)cc3s2)CC1 23135828 YGNLMOQEJHDWDJ-UHFFFAOYSA-N 392.937 4.015 0 40 GIAB CC(C)(C)NC(=O)N1CCC(CNC(=O)c2ccc(-c3ccsc3)cc2)CC1 225619338 BGHNIQLUBWKQJE-UHFFFAOYSA-N 399.560 4.365 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CCC2 651824 KMSNZFOXTNYHGF-UHFFFAOYSA-N 393.892 4.473 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CC[C@H](C)C2 879558 JFMOFNUCPLWYNU-JTQLQIEISA-N 378.881 4.350 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)NC1CCCCC1 1377976 YHMKWKOAPQUDCA-IHWFROFDSA-N 383.536 4.153 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)c1ccccc1C(=O)c1ccc(Cl)cc1 3249920 NEVWDJZOQFNWCH-UHFFFAOYSA-N 399.874 4.130 0 40 GIAB O=C(CSc1nnc(-c2cccs2)o1)Nc1ccc(Br)cc1 3474994 BEVDXTKGZLYSMT-UHFFFAOYSA-N 396.291 4.291 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(oc1=O)CCCC2=O 4090240 ZREOBHNGNCQHLO-UHFFFAOYSA-N 398.802 4.028 0 40 GIAB COc1cccc(-c2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)c1 4276043 GRHZRIKDGGWFMO-UHFFFAOYSA-N 399.406 4.229 0 40 GIAB CCN(CC)CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(OC)cc1 4278759 PZVIAXTZZNOIRY-HSZRJFAPSA-N 393.531 4.413 0 40 GIAB COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccc(F)cc2)CC1 4284137 KOJGLMTYRZTQFZ-UHFFFAOYSA-N 379.888 4.007 0 40 GIAB O=C(CSCC(=O)NC(c1ccccc1)c1ccccc1)Nc1ccccc1 4481588 KYXLDYXOPVTCRZ-UHFFFAOYSA-N 390.508 4.264 0 40 GIAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1ccc(Cl)cc1 4493354 MNKVBSOMEIELJM-UHFFFAOYSA-N 375.896 4.106 0 40 GIAB Cc1csc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c12 4735897 IOUXTRJZYYGLOF-UHFFFAOYSA-N 399.419 4.043 0 40 GIAB CN(C)CC(C)(C)CNc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCCC2 4980752 ALKGBQWZOUPWDP-UHFFFAOYSA-N 395.526 4.414 0 40 GIAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)c1ccc(Cl)cc1 5167333 MENDFHBNNMNEDQ-UHFFFAOYSA-N 380.860 4.420 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1Cl 5260267 USOVQDUOLQKBFC-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1ccc(C(=O)[C@H]2C(c3ccc(C)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc1 5484592 IHPSCQSJANIJAV-BWKNWUBXSA-N 396.446 4.384 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2c(C)noc2C)c2ccccc2)c1 5937662 IINPIJINAJRJOZ-HXUWFJFHSA-N 378.428 4.445 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 6085028 BBSLWLXTDQIDAC-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cs1 6681735 OZBRZXSXNZAWNI-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB CCc1nnc(S/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)O)[nH]1 7342443 WEVFNIAVQXFKIE-YBEGLDIGSA-N 386.452 4.132 0 40 GIAB CCOc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3cccc(O)c3)C[C@H]21 7570804 OYMDBNLUNMSBCM-NFBKMPQASA-N 387.439 4.428 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OC1(CCCC1)O2 7777734 PMYHDBZZENQYEB-UHFFFAOYSA-N 394.427 4.055 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3OCC)ccc21 8958851 REKYWWOURQTCPN-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1ccc2[nH]c3c(c2c1)CCCC3 10234735 RHLZEDRIOBIOML-UHFFFAOYSA-N 384.483 4.222 0 40 GIAB COc1ccc2c(CC(=O)NCCc3ccc(Br)s3)coc2c1 10501199 ZQXVTAKPEOLBFP-UHFFFAOYSA-N 394.290 4.167 0 40 GIAB O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1ccc(Cl)cc1Cl 10941847 PVMZRNJPKWSDLH-UHFFFAOYSA-N 378.259 4.393 0 40 GIAB O=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1ccc(-c3ccccc3)cc1)C2 12120685 JRANTNZZTBHOML-UHFFFAOYSA-N 394.478 4.057 0 40 GIAB Cc1cc(-c2cnc(NCCn3nc(C)cc3C)nc2-c2cccs2)on1 12154301 PEEZFZNRIYMSPS-UHFFFAOYSA-N 380.477 4.094 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3ccc(OCc4ccccn4)cc3)CC2)cc1 12292780 UGGHQJYCCJJCAM-UHFFFAOYSA-N 388.511 4.453 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1 12293450 XSFOFHBZXMJTLD-PMACEKPBSA-N 387.907 4.033 0 40 GIAB CCCCOc1ccc(C(=O)N[C@H](c2ccc(OC)cc2)c2nccn2C)cc1 12519846 DHDDXNCCGYRQLL-OAQYLSRUSA-N 393.487 4.127 0 40 GIAB CCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc(C)[nH]c3=O)n2)cc1 12755748 ISQRJVBBQYPIJG-UHFFFAOYSA-N 396.516 4.034 0 40 GIAB CC(C)(C)c1ccc(CSc2nnc(-c3cccs3)n2CC(N)=O)cc1 12810754 LYCMJTVMEGNDQZ-UHFFFAOYSA-N 386.546 4.082 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1 12898161 LJHXAKMBOSCXAC-UHFFFAOYSA-N 389.499 4.374 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(OC(F)(F)F)cc1 12913179 FJIYSYOOIMTHLD-SFHVURJKSA-N 390.361 4.488 0 40 GIAB Cc1ccc(CNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1F 12997923 FPDBHAAWHYGBLZ-UHFFFAOYSA-N 390.462 4.196 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1 13057009 WGVZVZLXDVYRJY-OAHLLOKOSA-N 387.911 4.363 0 40 GIAB COc1ccc(NC(=O)COc2c(C(=O)O)ccc3ccccc23)cc1Cl 13086026 REWVMXXDWZTWRZ-UHFFFAOYSA-N 385.803 4.218 0 40 GIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1 13550104 IJPFLPHFLOUXAY-UHFFFAOYSA-N 399.501 4.207 0 40 GIAB CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@@H](C)[C@@H](C)C1 13551242 GHGDIPMJXPPXDP-KGZPDETFSA-N 386.492 4.081 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)c1ccc(Cl)cc1 13845372 VXKNLTHIQRJVJP-QZTJIDSGSA-N 383.831 4.239 0 40 GIAB CCCCCCOc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC 14201345 QFTXCWWIFGWNAZ-UHFFFAOYSA-N 383.448 4.076 0 40 GIAB C[C@H](NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 15378246 YTVBZEQHOFNXQS-ZDUSSCGKSA-N 377.893 4.222 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1CCCC1 17356363 ZOBPTAFQHZLLHD-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(C[C@H](NCc1ccncc1)c1ccccc1)c1cc2ccccc2oc1=O 19203776 UZAFKACNMYZMGO-NRFANRHFSA-N 384.435 4.292 0 40 GIAB c1ccc(CN2CCO[C@H](CSc3nnc(Nc4ccccc4)s3)C2)cc1 19830000 QCYILIOLHLNPDQ-SFHVURJKSA-N 398.557 4.275 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](C)c2ccc(Br)cc2)cc1C 20029921 LQUGNHAKOAPYRL-CYBMUJFWSA-N 398.322 4.196 0 40 GIAB COc1cc(NC(=O)c2ccc(Br)o2)ccc1-c1ccc(CO)o1 20139800 RMGPIQXRPXXAON-UHFFFAOYSA-N 392.205 4.055 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 20453623 NGBLHTFGFUANCR-JOCHJYFZSA-N 392.474 4.485 0 40 GIAB Cc1nc(SCc2nc(-c3ccsc3)no2)n(C[C@H]2CCCO2)c1C 22092348 VCUXSUKRFOIEPC-CQSZACIVSA-N 376.507 4.083 0 40 GIAB COCc1nc2ccccc2c(C)c1C(=O)OCc1nc(-c2ccccc2)no1 22356966 PWKNDPCEYVTVQM-UHFFFAOYSA-N 389.411 4.097 0 40 GIAB COc1ccc(CNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1 22411223 XNEZYPVSLVMABE-UHFFFAOYSA-N 379.460 4.118 0 40 GIAB Cc1ccc(/N=c2\scc(-c3ccc(C)c(C)c3)n2N2CCOCC2)cc1 22761526 JCLPGQKEUSTSHX-FCQUAONHSA-N 379.529 4.342 0 40 GIAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC[C@@H](C)C3)c(O)n2n1 23156919 SNBSOVGCOHVGRE-ABAIWWIYSA-N 376.913 4.280 0 40 GIAB O=C(O)CC1(CC(=O)Nc2cccc(NC(=O)c3ccco3)c2)CCCCC1 23625613 JESFCCCHVRAUFX-UHFFFAOYSA-N 384.432 4.286 0 40 GIAB FC(F)(F)c1ccnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 24052542 JLFGNOFSUXDLAU-UHFFFAOYSA-N 398.432 4.407 0 40 GIAB COc1ccc(CN2CCN(C(=O)c3cc4ccc(F)cc4s3)CC2)cc1 24309448 LWYQJAJNOUBJJN-UHFFFAOYSA-N 384.476 4.007 0 40 GIAB C[C@H](Sc1ccc(Br)cc1)C(=O)NC(=O)Nc1ccccc1 24785066 QCCFFHKOKUURFO-NSHDSACASA-N 379.279 4.278 0 40 GIAB Cc1cc(C)n(-c2ccc(CN(C)[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)n1 25947486 IBXFQEIPSMAIPR-SFHVURJKSA-N 397.544 4.086 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCc2ccc(Cl)cc2)cc1 26311005 WHHBAYGQARTJCG-OAHLLOKOSA-N 380.941 4.221 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)NCCc1ccc(OC)c(OC)c1 26519376 KVJIGUAHGMZAQP-UHFFFAOYSA-N 382.913 4.193 0 40 GIAB Cc1cc(C)c2c(n1)sc1c(OCc3nc(-c4ccccc4)no3)ncnc12 28616806 AQAFKVURRNYXKZ-UHFFFAOYSA-N 389.440 4.485 0 40 GIAB O=C(/C=C\c1ccccc1)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1 28627854 VLDYKRMMVVHTEG-WDZFZDKYSA-N 399.472 4.304 0 40 GIAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(-n2ccnc2)nc1 29021990 GVRIHBFZZZSEPH-KRWDZBQOSA-N 384.439 4.340 0 40 GIAB CC1=C[C@@H](CN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 30882824 ZBKPTGUQCREXBY-FKBYEOEOSA-N 395.547 4.466 0 40 GIAB biogenic,in-vitro CCOc1ccc(-c2nc(NC(=O)COc3ccc(C(C)(C)C)cc3)no2)cc1 32624246 PCALLMALIZMLMT-UHFFFAOYSA-N 395.459 4.450 0 40 GIAB O=C(NCCCn1cnc2ccccc21)N[C@@H]1CCSc2ccc(F)cc21 32794895 YZDNGOFPAUGRHC-MRXNPFEDSA-N 384.480 4.102 0 40 GIAB Cc1ccc(NC(=O)CN2CCCc3cc(F)c(F)cc32)c(Br)c1 32825435 FVNVGNHPXJEONV-UHFFFAOYSA-N 395.247 4.427 0 40 GIAB CCOc1ccc(OC(C)(C)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 32843962 OMKIIDBOZMNHKT-UHFFFAOYSA-N 396.531 4.024 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2cccc(Cl)c2)n(-c2ccccc2C)n1 32856109 KPLAUDBKOVMQOS-INIZCTEOSA-N 382.895 4.432 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)CO[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 33092704 LMAITYBWRTXYKQ-UIFIKXQLSA-N 388.552 4.375 0 40 GIAB COc1ccc2nc(CN(CCCn3ccnc3)Cc3ccc(C)o3)ccc2c1 36740265 GAPZRMOFLMXWGV-UHFFFAOYSA-N 390.487 4.434 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 38489948 BDQBUYIWXHUHFC-SIKLNZKXSA-N 398.506 4.016 0 40 GIAB COc1cc(C(C)=O)ccc1OCCCC(=O)N[C@@H](C)c1ccc(F)cc1F 40120066 NAGYEZXUPMFULT-ZDUSSCGKSA-N 391.414 4.212 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2cccnc2)c1OCC(C)C 40266211 FRGDPTPSIRNKFJ-QGZVFWFLSA-N 392.459 4.434 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1OC 44880259 HMFYXOUHQFNILR-UHFFFAOYSA-N 396.531 4.208 0 40 GIAB Cc1nc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nn1-c1ccc(F)cc1 52738436 GLSXEZOXHWZECN-UHFFFAOYSA-N 392.356 4.006 0 40 GIAB CCCC(=O)Nc1cccc(CNC(=O)c2cc3ccc(OC)cc3nc2C)c1 53539756 ZYSJVHPMVBQYFR-UHFFFAOYSA-N 391.471 4.220 0 40 GIAB CCOC(=O)c1sc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C 57194240 HPEUPCHMLACCCO-UHFFFAOYSA-N 391.464 4.059 0 40 GIAB CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(C)cc2)no1 57486852 OTWBLWCHNKRXOY-SFHVURJKSA-N 378.476 4.305 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21 58158839 UUVWLXQQNDRRTH-IRLDBZIGSA-N 380.488 4.483 0 40 GIAB CC(C)OCCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 58436724 ZPDHPRKUGURIHE-UHFFFAOYSA-N 389.805 4.089 0 40 GIAB CCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc2c(c1)OCO2)C3 58979834 ZJRZMZOZBPWTCI-UHFFFAOYSA-N 393.439 4.216 0 40 GIAB biogenic CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3ncn(Cc4ccccn4)n3)cc2C1 60308896 XWWVTMXDHXENRB-HNNXBMFYSA-N 395.532 4.186 0 40 GIAB Cc1ccc(-n2nc(-c3nc(-c4ccccn4)no3)c3ccccc3c2=O)cc1C 64950039 MIXQCNZFVZYBDU-UHFFFAOYSA-N 395.422 4.115 0 40 GIAB O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)C1(c2cccs2)CCCC1 70640000 WLWFVVRLFTUUQF-HNNXBMFYSA-N 383.435 4.429 0 40 GIAB Clc1ccccc1C1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1 71889791 CEOBZSJXBLJPST-UHFFFAOYSA-N 398.846 4.258 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2nccnc2-c2cccc(F)c2)C1 72358669 IQKIKBWPNMVIRU-SFHVURJKSA-N 391.446 4.068 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(-n4cncn4)c(F)c3)n2)cc1 78878256 UDUNBRKPKLIOJJ-UHFFFAOYSA-N 379.420 4.091 0 40 GIAB O=C(NC1CC1)c1ccsc1NC(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 84502137 NJBDBWJAIIAHAA-KBPBESRZSA-N 394.418 4.401 0 40 GIAB COc1cccc(OC)c1OC[C@H](O)CN[C@H](c1ccccc1)C1CCCCC1 95376658 KQCFTNQIPPTXNK-NFBKMPQASA-N 399.531 4.355 0 40 GIAB Cc1ccc(-c2ccsc2C(=O)NC2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1 95427340 ZDSSODIEHMEESA-NHCUHLMSSA-N 398.572 4.221 0 40 GIAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NC5CC5)cc34)co2)c1 96088135 RWNDGEXEGQTLPL-UHFFFAOYSA-N 375.384 4.051 0 40 GIAB CCOc1ccc(CNCC2(N[C@@H](C)c3ccccc3)CCOCC2)cc1OC 97002580 FIMOFHKWOPUHSO-IBGZPJMESA-N 398.547 4.084 0 40 GIAB C[C@@H](NCC(=O)N(C)Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 98069491 KSUXBYJYKYXZSQ-CYBMUJFWSA-N 382.838 4.251 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)c1 100837907 MIIQIGDVJVVLPG-BDTNDASRSA-N 384.435 4.046 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2cccc(Cl)c2)cc1 101460923 BJSBXPXLDMQKSN-IQGAEYHTSA-N 379.843 4.231 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3C[C@H]2C)cc1 106423606 PXWKLVFXZHHGLY-OAHLLOKOSA-N 389.455 4.442 0 40 GIAB Cc1cccn2cc(-c3ccccc3NC(=O)COc3ccccc3F)nc12 206900610 PWDMYMTVIRQBCA-UHFFFAOYSA-N 375.403 4.466 0 40 GIAB CCCOc1ccccc1CCCNC(=O)[C@@H](CC)Oc1cccc(OC)c1 219357426 CIQUUKGSCUWYMJ-OAQYLSRUSA-N 385.504 4.390 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219584699 YNJGNHNEPPTCPW-KRWDZBQOSA-N 383.423 4.000 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCc3ccc4ccccc4c3)ccc2c1 222820613 DYONGTSCZTUZDK-UHFFFAOYSA-N 377.465 4.480 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 222840707 VTDNVYYKXONWTG-PMACEKPBSA-N 380.492 4.392 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223056286 MSHLWWQIQXCDPR-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224174980 KEZZOONGWHBUGQ-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cccc(CN3CCCCC3)c2)cc1OC 224644019 BHWVYCJUEDJQHN-ZRDIBKRKSA-N 394.515 4.019 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224874376 ZNNMSTFQIZTNGK-GOSISDBHSA-N 398.522 4.264 0 40 GIAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225518075 MMMFLOXMUYOUAK-LJQANCHMSA-N 398.572 4.419 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225719194 VLUVFDBSTSTIJU-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB COc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1ccc(Br)cc1 226337237 ZYOJMVQLGOSSIG-QPJJXVBHSA-N 396.668 4.189 0 40 GIAB CN1[C@@H]2CN(C(=O)c3cc(-c4ccccc4Cl)no3)[C@@H]3CCC[C@H]1[C@]3(C)C2 257278240 OBKRLFIFNUUPTF-KZCJGOGDSA-N 385.895 4.082 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257286278 PKZZGPCXWGJNRP-GOSISDBHSA-N 378.476 4.063 0 40 GIAB CNc1ncc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c3ccccn23)s1 306136021 PGUGEFYLVGONDI-UHFFFAOYSA-N 397.891 4.083 0 40 GIAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1 408731707 PHVRIHDQWVOIRN-WQRHYEAKSA-N 383.831 4.497 0 40 GIAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC 409069221 CGZZARJUJOXFAA-VGOFMYFVSA-N 393.226 4.108 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)c(C)c1 409372603 FLXYVTHBJUSZNX-LICLKQGHSA-N 398.459 4.426 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N1CCC[C@H]1Cn1cnc2ccccc21 534458288 QWCKRMJBZDHBCO-INIZCTEOSA-N 382.533 4.305 0 40 GIAB Cn1ncc2c(O)nc(Oc3ccc(-c4ccc(Br)cc4)cc3)nc21 537791391 BVVYMRARWONNGB-UHFFFAOYSA-N 397.232 4.291 0 40 GIAB Cc1cc(CNC(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)ccc1F 542983261 UAEGVMHHCBLXEB-SFHVURJKSA-N 396.384 4.436 0 40 GIAB COc1ccc(OCc2nc(CNc3ccc(OC(F)F)nc3)cs2)cc1 585080457 VVHUDZOPJFKJHG-UHFFFAOYSA-N 393.415 4.339 0 40 GIAB Cc1ccc(C2(C(=O)N3CCC[C@@]4(CCN4Cc4cnc(C)s4)C3)CC2)cc1 585102059 OZWSRGWKJGTAFO-JOCHJYFZSA-N 395.572 4.059 0 40 GIAB CN(C)c1ccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)cc1 1501040048 ZUYQKKDKQNSLQK-UHFFFAOYSA-N 395.557 4.395 0 40 GIAB Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)Cc3cccnc3)cc2c1 2037834890 DKPMJCNMKUFCAH-UHFFFAOYSA-N 387.439 4.008 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 8217945 UJKAKKBYQDLVMQ-JKSUJKDBSA-N 396.487 4.209 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)c1 101268092 LDVDUVVKRUVWQU-HSALFYBXSA-N 390.464 4.108 0 40 GIAB CCCNC(=O)c1cccc(CNCc2c[nH]nc2-c2cc3ccccc3o2)c1 60044181 LPPRISLJTZVYBV-UHFFFAOYSA-N 388.471 4.253 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc(O)c2)o1 976612 VSDCSIUWJWIIHV-UHFFFAOYSA-N 375.837 4.135 0 40 GIAB COc1ccc(CN(C)C(=O)/C=C/c2ccc([C@H]3C[C@H]3C)o2)c(OC)c1OC 32193819 BFXJFKNYEPXBHR-LFMAPSLVSA-N 385.460 4.101 0 40 GIAB COc1ccc(CNC(=O)c2cc3cc4ccc(OC)cc4nc3s2)cc1 2631253 FSFKOVDYQZTMMA-UHFFFAOYSA-N 378.453 4.397 0 40 GIAB Cc1ccc(C(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)cc1 4215600 HIFZJSOLMUXJQZ-UHFFFAOYSA-N 391.452 4.203 0 40 GIAB COc1cc(CCC(=O)N(C)Cc2ccc(Cl)s2)cc(OC)c1OC 32502800 PGHSPBVRSDYOMS-UHFFFAOYSA-N 383.897 4.019 0 40 GIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSCc2ccccc2)c2ccccc2N1 21327131 GGTWBYIHERUNMN-INIZCTEOSA-N 394.418 4.226 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1SCc1cc(=O)n2c(C)cccc2n1 29916671 MRWJDZJXHNMLDR-UHFFFAOYSA-N 396.903 4.443 0 40 GIAB Cc1cc2c(cc(C(=O)O[C@H](C(=O)NC3CCCC3)c3ccccc3)n2C)o1 4967228 XLGOAIJPVGKPIE-FQEVSTJZSA-N 380.444 4.037 0 40 GIAB Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Br)cc1)=N2 6444801 ZALYGKFXMDETAP-UHFFFAOYSA-N 395.235 4.417 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)n2)c1 7780982 MQLVFGGKCDNEOI-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CCOc1cc(CN(CC(=O)NC2CCCCC2)C2CC2)ccc1OC(F)F 21585022 NNTGUSGIYKYSCJ-UHFFFAOYSA-N 396.478 4.100 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1 12062739 CMIHMRREQVYILY-SFHVURJKSA-N 399.422 4.461 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(-c2ccc3c(c2)OCCCO3)cs1 8316253 BCJCGOVDHOOIBN-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB O=c1cc(-c2ccc(F)cc2)[nH]c2nc(SCc3ccc(Cl)cc3)nn12 101443769 JXALKGHUTXJCAI-UHFFFAOYSA-N 386.839 4.169 0 40 GIAB Cc1ccccc1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 674023 QZHJYVYCVBUEJL-UHFFFAOYSA-N 394.496 4.072 0 40 GIAB Cc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 665693 WADMJVONNBFFBH-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(COc2ccccc2F)o1)c1ccsc1 47086942 KCXUMADIBIAGDN-QGZVFWFLSA-N 388.464 4.092 0 40 GIAB COc1ccc2cc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c(C)nc2c1 23565197 GNZLRINCOLLFBR-HNNXBMFYSA-N 386.455 4.229 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCc4sccc4[C@@H]3c3cccs3)nc12 23864628 KJTNKEBGTQHFIZ-HXUWFJFHSA-N 393.537 4.274 0 40 GIAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1 100753329 YJWPNBAIXUNLEK-FDMRHXMZSA-N 392.499 4.478 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)[C@H](C)n1cnc2ccccc21 105659455 LSACSXOEQFENOL-OALUTQOASA-N 390.531 4.288 0 40 GIAB COc1cccc(CN2C(=O)O[C@@H](c3ccccc3)[C@@]2(O)c2ccccc2)c1 1422461 HVCUUBRJODAZEE-GMAHTHKFSA-N 375.424 4.234 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12544836 WGWSXJXDEVNYRU-QGZVFWFLSA-N 394.496 4.321 0 40 GIAB CN1[C@@H]2CC[C@@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2 100932557 MNQJAPRDZQBWJP-IAGOWNOFSA-N 379.529 4.031 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)o1 21545434 IRRATJRAMBZRJV-UHFFFAOYSA-N 383.473 4.483 0 40 GIAB CCCCCOC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 1973049 ONCZXVWXWZIAJO-NEPJUHHUSA-N 394.562 4.323 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc21)/C(=C/c1cccs1)c1cccs1 3244862 MBMXEKBRDBFEEB-GHRIWEEISA-N 395.505 4.483 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 20493521 YCDAKRUCVRFNQW-CZUORRHYSA-N 377.868 4.392 0 40 GIAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118925015 DCPCOYRRYCABSA-FBCDCLDFSA-N 376.537 4.283 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccccc2F)cc1C 27746654 FLSIUNQHBGULFZ-MRXNPFEDSA-N 399.422 4.379 0 40 GIAB Cc1nc(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)c2c3c(sc2n1)CCC3 3349829 DBNXKPRIHSGHDA-VXGBXAGGSA-N 375.563 4.085 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 28404820 HYDRSACZRWOGTH-UHFFFAOYSA-N 399.878 4.228 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)s1 48333397 MIUCOORYEVARTC-UHFFFAOYSA-N 395.410 4.320 0 40 GIAB CCCCNc1nnc(SCC(=O)N[C@@H](C)c2ccc(CC)cc2)s1 12848270 RFRBCVNVJPBLID-ZDUSSCGKSA-N 378.567 4.282 0 40 GIAB CN(CCOc1ccc(Br)cc1)C(=O)c1cc2c(s1)CCC2 3417035 WJIFGDQLQWCSBJ-UHFFFAOYSA-N 380.307 4.150 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1c2c(nc3ccccc13)CCC2 3580023 FVICWSCFHXOJND-UHFFFAOYSA-N 375.424 4.292 0 40 GIAB NC(=O)c1cccc(NC(=O)CSC(c2ccccc2)c2ccccc2)c1 12926310 FQHJDWMOGRNXOV-UHFFFAOYSA-N 376.481 4.247 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cccc(C)c2C)c(Cl)c1 13057437 JPGOERGERMIGGH-UHFFFAOYSA-N 387.911 4.083 0 40 GIAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccccc32)cc1 13143180 PKBFNXKOJSZQDD-URXFXBBRSA-N 381.435 4.344 0 40 GIAB O=C(CSCc1ccccc1Cl)NCc1ccc(CN2CCCC2)cc1 24115855 BYZGUMRMJFLWMU-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CCCSc1nc(N2CCOCC2)c2c3c(sc2n1)CO[C@](C)(CC)C3 5047164 UGFDEJTXLQVXGY-LJQANCHMSA-N 393.578 4.271 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1cccc2ccccc12 5061346 WQMUPDCZTYCNOE-UHFFFAOYSA-N 383.831 4.226 0 40 GIAB CN(C[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1)C(=O)OC(C)(C)C 39563752 RUUUMLBYHGSYNO-CQSZACIVSA-N 381.904 4.451 0 40 GIAB Cn1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(=O)c2cc(F)ccc21 22236606 TUWHVISLJPIIAH-UHFFFAOYSA-N 382.288 4.088 0 40 GIAB O[C@@]1(C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2ccc(F)cc2)cs1 5243393 YLMLIYVOAOPQOM-MRXNPFEDSA-N 397.353 4.408 0 40 GIAB CC(C)(C)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 13945800 WIWQXNKAQFWGFT-OAQYLSRUSA-N 375.472 4.018 0 40 GIAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944771 ROXIEETXFQTUDS-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB CC(=O)c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)nc1C 6588907 AOCOXKLIKAZGJJ-UHFFFAOYSA-N 383.429 4.060 0 40 GIAB O=C(NCCCCCCCCNC(=O)c1ccccc1F)c1ccccc1F 5514714 BNHNMHVWAYLCOW-UHFFFAOYSA-N 388.458 4.465 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)cc1F 6790651 KRBGMCFONYJVAB-UHFFFAOYSA-N 388.493 4.329 0 40 GIAB O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(-c2cn3ccsc3n2)cc1 14848113 OCDTUJNCULDNHC-UHFFFAOYSA-N 399.479 4.430 0 40 GIAB CCCn1cc(C(=O)N2CCCc3cc(N4CCCC[C@H]4CC)ccc32)nn1 96011160 YENYMWBOCHVUGA-GOSISDBHSA-N 381.524 4.050 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1 6882382 PGNUIZWNZDDQMQ-NHCUHLMSSA-N 379.843 4.386 0 40 GIAB CCc1nnc(NC(=O)/C=C/c2cc3cc(Br)ccc3o2)s1 67340049 DLLWWDHMGVCRMB-GQCTYLIASA-N 378.251 4.261 0 40 GIAB CCc1ccc(-c2csc(NC(=O)CSc3nnc(C)n3C3CC3)n2)cc1 7617417 PPXAHXNTOFXHCU-UHFFFAOYSA-N 399.545 4.338 0 40 GIAB Cc1cccc2sc(NC(=O)CCN3C(=O)CSc4ccccc43)nc12 8061529 AKHXFGYRBUEDEY-UHFFFAOYSA-N 383.498 4.072 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 8105588 PTUQZEVNCXNBCY-DZZUKKPASA-N 392.480 4.444 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)C1CCC1 8185257 UFXPSLSHZHBRBC-UHFFFAOYSA-N 398.406 4.245 0 40 GIAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cccnc3)[nH]c2c1 8131742 ATINCKUGYNUPMV-UHFFFAOYSA-N 384.848 4.079 0 40 GIAB CC(C)[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 8124322 DXNQQGCTPUCQAU-JOCHJYFZSA-N 385.435 4.073 0 40 GIAB Clc1ccccc1-c1ccc(CN2CCN(C[C@@H]3CCCO3)CC2)s1 72252890 VDUOFETVKIBJEW-INIZCTEOSA-N 376.953 4.365 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCCCc2ccccc2)cc1Cl 72329343 RWBLIBLLVILWBO-UHFFFAOYSA-N 383.879 4.491 0 40 GIAB O=C(NC[C@H]1CSCCS1)Nc1ccc(N2CCCCC2)c(Cl)c1 79059492 IZABSPMPHMMNFY-AWEZNQCLSA-N 385.986 4.300 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)Nc1ccc(-n2cccn2)c(F)c1 95351926 QXWDFQNQYQRVSM-UHFFFAOYSA-N 379.313 4.048 0 40 GIAB CCCOc1ccc(C(=O)NCC2([C@H](C)CCO)CCC2)cc1OCCC 95463260 BQVAWCDEEAOTQH-QGZVFWFLSA-N 377.525 4.183 0 40 GIAB Cc1sc2nc([C@@H](C)N3CCC(Oc4ccccc4)CC3)nc(N)c2c1C 98137120 GZIQAJDJWXOYQT-CQSZACIVSA-N 382.533 4.495 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccc(C(=O)N(C)C)cc3)sc2C)cc1 95947213 SSOTZIGHFLUFDQ-UHFFFAOYSA-N 395.484 4.081 0 40 GIAB Cc1nc2ccccc2n1C[C@H]1CCCN1C(=O)CCc1cc(F)ccc1F 89729948 NZWUBWILBODPGW-GOSISDBHSA-N 383.442 4.247 0 40 GIAB O=C(Nc1nnc([C@@H]2CCCO2)s1)c1cc2cc(Br)ccc2o1 28250243 YGANEELIAMMGQE-NSHDSACASA-N 394.250 4.151 0 40 GIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)NCc2ccc(C(C)C)cc2)CC1=O 408707135 HCYQMKBWVFIWTH-GOSISDBHSA-N 384.907 4.441 0 40 GIAB CC(C)c1nc2ccc(NC(=O)NC3CCN(c4ncccn4)CC3)cc2s1 66980091 JRTBGMOFSNCEQK-UHFFFAOYSA-N 396.520 4.000 0 40 GIAB Cc1cn(-c2ccc(Cl)cc2)[nH]c1=NC(=O)c1cccc(Br)c1 546669552 KTUIVXRUBOZIOZ-UHFFFAOYSA-N 390.668 4.271 0 40 GIAB CCSc1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72217219 PPDAVNCNVGJIJM-SFHVURJKSA-N 376.547 4.418 0 40 GIAB O=C1C[C@H](c2ccc(O)cc2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 524729960 PKZBSNVVWQVGSB-QGZVFWFLSA-N 394.810 4.423 0 40 GIAB biogenic O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72349484 SPUYLJFXCPNOGP-LJQANCHMSA-N 389.474 4.155 0 40 GIAB CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 33779953 QETJGPNLRWMVRJ-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB CCN(CC)[C@@H]1Oc2cc3c(cc2[C@@H](c2cccc(OC)c2OC)[C@@H]1C)OCO3 31861123 XFZQJONSCZRGGL-NNIZRDCOSA-N 399.487 4.261 0 40 GIAB CC(C)C(=O)N1CCc2ccc(NC(=O)CSCc3ccccc3)cc2C1 38710323 GVXMJNVJFGTAKB-UHFFFAOYSA-N 382.529 4.099 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 225493531 GXZFJFNLCYBCFW-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)c(C)c3)ccc2c1 223946760 LVQKCKOVEBMDBD-KRWDZBQOSA-N 399.512 4.211 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 44909932 CPDUASDAEMXERC-NRFANRHFSA-N 398.522 4.185 0 40 GIAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 223497416 MMNUGYOSXMYOAB-RBUKOAKNSA-N 392.543 4.290 0 40 GIAB Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1N(C)S(=O)(=O)c1ccccc1 224192101 GKBMZTPHDTVPAI-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 222628141 HCRKUPDYFHNRHV-SFHVURJKSA-N 398.572 4.252 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1ccccc1C(C)C 224569157 FXZBITZNOJUPRK-UHFFFAOYSA-N 383.488 4.260 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225246871 JBGUTBJWVPOJEA-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB Cn1nccc1[C@@H]1OCCC[C@H]1c1nc(Cc2cc3ccccc3s2)no1 571734238 RXZKQVHDIHPFAJ-DNVCBOLYSA-N 380.473 4.244 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1F 225389116 NAUBMDKKTIAUMM-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB Cc1cc2c(c(=O)[nH]1)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 95478187 LPOVYEFIGBNKKH-CQSZACIVSA-N 383.488 4.425 0 40 GIAB CC(C)(C)NC(=O)[C@@H]1[C@H]2C[C@@]3(Oc4ccccc42)N1c1ccccc1C3(C)C 230316185 LFAGUTNTSYRCDI-YFBXQHAESA-N 376.500 4.344 0 40 GIAB COc1ccc(Br)c(CO)c1OCc1ccc(F)cc1Cl 95095095 IXOJRIGDBVUHSV-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB COc1cc(CO)c(Br)cc1OCc1ccc(F)cc1Cl 95095080 JIPWZFNCJNZZKV-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(C(C)=O)cc2)CC1=O 244211549 VUNLTJRJRAKQCU-LJQANCHMSA-N 378.472 4.006 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1cnc(O[C@H]2CCOC2)c(Cl)c1 245180730 ZIGXVYZHRYVNRK-JTQLQIEISA-N 387.650 4.462 0 40 GIAB CC[C@]1(C)C[C@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC 256053467 ROIXBUHTHYSRNG-PKTZIBPZSA-N 379.456 4.257 0 40 GIAB COc1ccccc1OCc1cc([C@@H]2CCN(Cc3ccc(F)cc3)C2)n[nH]1 257267976 MJTDCZIJGFFTPQ-QGZVFWFLSA-N 381.451 4.126 0 40 GIAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)cc4O)OCC[C@@]31C2 257251394 JQOCZTCCEHTVMR-OJEZNDAVSA-N 387.520 4.200 0 40 GIAB CC(=O)N(C)c1cccc(NC(=O)N2CCC[C@@H](c3ccc(F)c(F)c3)C2)c1 626417620 ANCZFQLXUZECTB-MRXNPFEDSA-N 387.430 4.359 0 40 GIAB Cc1nc(NC(=O)N[C@@H](C)c2nccn2C)sc1Cc1cccc(Cl)c1 667205095 MYMBVDHESITQAO-LBPRGKRZSA-N 389.912 4.312 0 40 GIAB O=C1S/C(=C/c2ccccc2)C(=O)N1C(=O)c1ccc(Br)cc1 670416568 QRSADYOLZIGBIB-GXDHUFHOSA-N 388.242 4.326 0 40 GIAB NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1 68382163 OWPXEFXBBAPUGY-WIYYLYMNSA-N 392.499 4.159 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)COc2ccc(Br)cc2)cc1C 5989835 RSYDLKBFMQXMAC-UHFFFAOYSA-N 391.261 4.179 0 40 GIAB COc1ccc(-c2nc3cnccn3c2NCc2ccc(F)cc2)c(OC)c1 12113798 PORQJJQBWMDWFO-UHFFFAOYSA-N 378.407 4.165 0 40 GIAB O=C(CC1CCCCC1)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1 12145184 HDSVMWONYMTGEH-GOSISDBHSA-N 399.560 4.181 0 40 GIAB C[C@H](Nc1nc(O)cc(C2CCN(Cc3cccnc3)CC2)n1)c1ccccc1 19717552 KQEAZZPGSCUFBL-KRWDZBQOSA-N 389.503 4.130 0 40 GIAB Cc1c(C(=O)Nc2ccc(Cl)cc2)nnn1-c1ccc(OC(F)F)cc1 19911273 FTYGBSDWXHBXEI-UHFFFAOYSA-N 378.766 4.083 0 40 GIAB O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCC(F)(F)CC1 1889138972 ZXCQWQWUJBVBCB-UHFFFAOYSA-N 391.289 4.463 0 40 GIAB COc1ccc(C(=O)NCc2nnc(SC(C)C)n2C2CCCCC2)cc1 6307321 IDPJSRFRRVOUFK-UHFFFAOYSA-N 388.537 4.222 0 40 GIAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3)c3ccccn23)cc1 12341990 DFRPKASXFJPBHD-UHFFFAOYSA-N 399.450 4.404 0 40 GIAB Cc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Cl)no3)n2)cc1C 16845676 YHMDMKRFLZXYPF-UHFFFAOYSA-N 392.846 4.279 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccc(-c3cccs3)o2)cc1Cl 575607836 DFMTYEAXLNZAAP-UHFFFAOYSA-N 383.878 4.149 0 40 GIAB CCOC(=O)c1oc2ccc(CC/C(C)=N/Nc3nc(C)cc(O)n3)cc2c1C 15520278 HZWIVYIJRISAFA-WYMPLXKRSA-N 396.447 4.143 0 40 GIAB COc1cc(C(C)=O)ccc1OCCCC(=O)N(C)[C@@H]1CCc2ccccc21 40120451 BSEXOXCFHUZEPO-HXUWFJFHSA-N 381.472 4.203 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCCc3ccc(Cl)cc3)c2C)cc1Cl 51317830 SACIVCRZMVMCCI-UHFFFAOYSA-N 389.286 4.163 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C)cc4)C3)n2)cc1 1362875 QEDZDSGUDSUOLP-SFHVURJKSA-N 377.444 4.073 0 40 GIAB COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(Br)cc2)cc1 1438853 MDHGKPISBINDTR-MRXNPFEDSA-N 392.274 4.014 0 40 GIAB COc1ccc([C@@H]2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1OC 1475589 OOBXPDGAOLUGEQ-KRWDZBQOSA-N 381.457 4.148 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)n1 2332842 VGIZSMCNFBZOMQ-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB Cn1c(COc2ccccc2Cl)c(Br)c(=O)n1-c1ccccc1 2539526 CHFPHXKQECOPCZ-UHFFFAOYSA-N 393.668 4.171 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)c3cccc(C(F)(F)F)c3)c2C(N)=O)C1 3200876 AKSIGKCAWLPHAB-SECBINFHSA-N 382.407 4.243 0 40 GIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccs1 4109812 VVECPOBWUIQUJO-UHFFFAOYSA-N 399.463 4.494 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4175436 DGABKXLVXPYZII-JFPMATPYSA-N 392.580 4.478 0 40 GIAB in-vitro CC(C)[C@@H](c1nnnn1Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 4230370 OADOJOVGDNHLFX-QHCPKHFHSA-N 389.547 4.373 0 40 GIAB O[C@@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2 4301877 ORZUIMGMXAQGPX-WTIAFYNJSA-N 383.463 4.423 0 40 GIAB Cc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1 4392411 WWNZSTFMRYLDRI-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB CCOc1ccc(CN(C)C(=O)CSc2nc3ccccc3n2CC)cc1 4484570 CBYSWYLADLHWLS-UHFFFAOYSA-N 383.517 4.206 0 40 GIAB CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCc1ccccc1 4491479 DWOCIZWPMGEHQF-YCRPNKLZSA-N 394.471 4.235 0 40 GIAB Cc1nnc2sc(-c3cccc(NC(=O)c4cccc(OC(C)C)c4)c3)nn12 4555434 KWOKMSAUBASVRA-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731865 GFLCWENVOILVNP-GFCCVEGCSA-N 392.912 4.087 0 40 GIAB CCc1cc2cccc(C)c2nc1SCC(=O)N1CC(=O)Nc2ccccc21 4849309 VYSPOPSHNBYSNN-UHFFFAOYSA-N 391.496 4.183 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCCOc2ccc3ccccc3c2)c2ccc(C)cc21 4993269 SATOJIMMIAJDJR-HSZRJFAPSA-N 388.467 4.141 0 40 GIAB CCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1 5463822 RMSYFPQXKBPTCO-UHFFFAOYSA-N 378.881 4.049 0 40 GIAB CCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 5672292 TZRGGTPDGQELTC-BOPFTXTBSA-N 383.425 4.020 0 40 GIAB O=C([C@H](Sc1nncn1-c1ccccc1F)c1ccccc1)N1CCCCC1 6981132 GINRGBFQQAXLPM-LJQANCHMSA-N 396.491 4.252 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1 7054578 ULIZZLVOOSVKKA-CMDGGOBGSA-N 393.468 4.011 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2ccc(F)cc2Cl)c1 7717238 ASBXKWMMCRNJQW-GOSISDBHSA-N 392.858 4.272 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1 8571633 OVALNGJUVGSJLT-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(Nc1ccccc1F)c1ccc(OC[C@H]2CCCO2)c(Br)c1 8723145 VBBPCKTZIFOAMU-CYBMUJFWSA-N 394.240 4.398 0 40 GIAB COc1ccc(C)cc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9314996 XYRWBZFPKYVJCS-UHFFFAOYSA-N 376.460 4.241 0 40 GIAB O=C(Nc1ccc(F)cc1)Nc1nc(C(=O)N2CCc3ccccc3C2)cs1 9319957 BNNHQMQBMASLQS-UHFFFAOYSA-N 396.447 4.125 0 40 GIAB CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1 9431066 JGQGVFWXHDBWHA-UHFFFAOYSA-N 398.528 4.136 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 10811382 DMFQIPLWXXQYEC-UHFFFAOYSA-N 378.856 4.131 0 40 GIAB Cc1ccc(C)c2nc3c(cc12)CN(CCc1ccc2c(c1)OCO2)C(=O)O3 12236769 FAVUMJGWIXBKQT-UHFFFAOYSA-N 376.412 4.137 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)Cc2ccc(F)cc2)C1 12238573 ZRBWUYJJPAJTDI-IBGZPJMESA-N 390.462 4.050 0 40 GIAB Cc1oc(-c2ccccc2)nc1COC(=O)c1nnn(-c2ccc(F)cc2)c1C 12415821 GRWRZOPHXNYGHE-UHFFFAOYSA-N 392.390 4.035 0 40 GIAB CCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CN[C@@H](C)c3ccccc3)ccc21 12421900 XSSCDLYTAFULIO-JXFKEZNVSA-N 394.515 4.263 0 40 GIAB Cc1nnc(NC(=O)CSc2nc3cc(C(F)(F)F)ccc3s2)s1 12427716 KVTIKEFPDCRTCC-UHFFFAOYSA-N 390.437 4.206 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc(N)c2c(C)c(C)sc2n1 12545543 FYFLRVCTLDLTCC-LLVKDONJSA-N 388.518 4.018 0 40 GIAB C[C@@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)cc1 12629895 IRKYGRLWVPRZOO-CYBMUJFWSA-N 380.448 4.176 0 40 GIAB O=c1c2ccccc2nc(SCc2cn3ccccc3n2)n1-c1ccccc1 12655029 PLJDVXCVHXGWNU-UHFFFAOYSA-N 384.464 4.326 0 40 GIAB Cc1nn(C)c(C)c1NC(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 12774084 BPRNNNWECUZUDO-UHFFFAOYSA-N 395.850 4.388 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2cccc(Cl)c2)c1 12920186 DDSJKFXECNROLH-ZDUSSCGKSA-N 386.908 4.073 0 40 GIAB CSc1ncccc1C(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 13694965 GCSDNNAPNIHGJB-UHFFFAOYSA-N 395.509 4.320 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(F)cc3)c3ccccc32)cc1 13895872 PEPVZLDYUVQPMI-XMMPIXPASA-N 389.426 4.142 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 14109901 VHNVOUMOCDKQDN-ZDUSSCGKSA-N 391.452 4.313 0 40 GIAB Cc1cc(C(=O)OCc2ccc(-n3cccn3)cc2)c(C)n1Cc1ccco1 14110079 CLQHLBRIKFTSQL-UHFFFAOYSA-N 375.428 4.289 0 40 GIAB C[C@@H]1CC2(CCCC2)N2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3cc(F)cc1c32 14162447 CNURCIJOVMUACZ-JCQPUDPBSA-N 391.446 4.001 0 40 GIAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)C(C)C)c(C)n1Cc1ccco1 16695815 XCHHOQWLPBTWBG-UHFFFAOYSA-N 394.471 4.345 0 40 GIAB Cc1sc(NC(=O)COc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 19555570 SGUDMZBZICUYSV-UHFFFAOYSA-N 386.404 4.004 0 40 GIAB C[C@H](C(=O)Nc1ccc2ncn(C)c2c1)n1c(C(F)(F)F)nc2ccccc21 19718365 JREXVAVALCTAKL-LLVKDONJSA-N 387.365 4.142 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21195714 VOFVYRQTCPGTJB-UHFFFAOYSA-N 395.890 4.049 0 40 GIAB CC(C)c1c(C(=O)N2CCO[C@H](c3ccccc3)C2)cnn1-c1ccc(F)cc1 24794215 KIPCTISUZRPNFU-NRFANRHFSA-N 393.462 4.349 0 40 GIAB O=S(=O)(N[C@H]1CCOc2ccccc21)c1cc(C(F)(F)F)ccc1Cl 24977152 KLWZGRDVNVGRCY-ZDUSSCGKSA-N 391.798 4.161 0 40 GIAB COc1cc(C(=O)Nc2nc(CN3CCCCCC3)cs2)cc(OC)c1C 29634210 LFPHLLTUOKCNPU-UHFFFAOYSA-N 389.521 4.097 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1C 33088641 OMDUOCFTIOFDAG-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB Oc1nc(SCc2ccc(Br)cc2)ncc1CN1CCCCC1 35244681 ORMPRAMBYNMKFT-UHFFFAOYSA-N 394.338 4.223 0 40 GIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC[C@H](C)C2)cc1 36066073 NPJXTFGFFGMBLT-GUYCJALGSA-N 386.521 4.025 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1 36392023 MQRDNENDFLNMPI-UHFFFAOYSA-N 390.418 4.463 0 40 GIAB CCN(C(=O)CSc1nnc(COc2cccc(C)c2)o1)c1ccccc1 36796162 UPHSETAVFOQWRW-UHFFFAOYSA-N 383.473 4.102 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@@H](C)c1cc2ccccc2o1 40103806 GOFZUIAHBVLEPO-KRWDZBQOSA-N 392.503 4.376 0 40 GIAB COc1ccccc1CC(=O)Nc1ncc(Cc2ccc(F)c(F)c2F)s1 40110711 FCWCHCRDZDQBRW-UHFFFAOYSA-N 392.402 4.341 0 40 GIAB CCc1ccc(-n2c(S[C@H](C)c3nnc(C)o3)nc3ccccc3c2=O)cc1 40152420 JMTYMOFCEMAXKP-CYBMUJFWSA-N 392.484 4.493 0 40 GIAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1 40157323 HXWOWHGKXQAEMU-VQTJNVASSA-N 398.572 4.433 0 40 GIAB Cc1ccc(OCCCOc2ccccc2/C=C2/SC(=N)NC2=O)cc1C 41077999 PWELMEZQAWKTOH-CPNJWEJPSA-N 382.485 4.290 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1Cl 54363162 VYBIHVUIJJLWFM-AOOOYVTPSA-N 380.735 4.078 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)N[C@H]1CCCOc2ccc(F)cc21 65437876 XWTQAYHPZSUXAK-INIZCTEOSA-N 398.463 4.303 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)C1=NO[C@@H](c2ccccc2)C1 71817055 NWYQYXUVLVHQDG-LJQANCHMSA-N 377.375 4.469 0 40 GIAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN(C(=O)c3cc[nH]n3)C2)n1 72356177 DSMLMKMNAQBQOQ-GOSISDBHSA-N 394.906 4.377 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@H](C)c3ccc4c(c3)CC(=O)N4)cs2)cc1 89642523 FGMPCAMHBBLDOY-CQSZACIVSA-N 391.496 4.033 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)[C@H]2OCCc3ccccc32)cn1 95972768 PIZIQLHKWWNYIR-QFIPXVFZSA-N 390.439 4.443 0 40 GIAB O=C(NCc1cccs1)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1 96038087 FCWFXOHOULKIOV-UHFFFAOYSA-N 399.479 4.179 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)NC1CCC1 96053376 FFLNYKROIJCXGE-SFHVURJKSA-N 394.515 4.239 0 40 GIAB Cc1nn(Cc2cccc3ccccc23)c(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101570360 VJIGQRABEQJKCK-GPHNJDIKSA-N 397.478 4.013 0 40 GIAB Fc1ccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c(F)c1 108715074 QDVAOYRKTPUTSD-UHFFFAOYSA-N 390.699 4.192 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1C 136689576 SIRNFNFTWMFNDT-LPTQZCDUSA-N 388.467 4.257 0 40 GIAB C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1)N(C)CCC2 141562883 GNPXVGRRNHAWHQ-CYBMUJFWSA-N 378.394 4.494 0 40 GIAB CCOC(=O)Cc1c(NC(=O)OCC)cc(C(F)(F)F)cc1C(F)(F)F 199816207 HAKCDGSKHCVUPN-UHFFFAOYSA-N 387.276 4.398 0 40 GIAB Cc1c(C(=O)O)c2ccccc2n1C(=O)COc1ccc(Br)cc1 218740697 NYAPKYKFWHQWBZ-UHFFFAOYSA-N 388.217 4.130 0 40 GIAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590284 GFEYHABLQHPKEU-POJUEXTFSA-N 375.881 4.039 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 222687076 HVZMUODAKVKQOK-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 223002544 JNXCLDHVKJKNOH-SFHVURJKSA-N 399.878 4.481 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=O)CSCc1ccc(Cl)cc1F 225100512 SNRKJXMACJZINI-ZDUSSCGKSA-N 397.899 4.305 0 40 GIAB NNc1nc2c(Cl)cc(NC(=O)c3ccc(Br)cc3)cc2s1 226310323 QAJUHGUIIHKYIG-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)c1cccc(OCc2ccccc2)c1 408576342 XIFSLDJUHZDHQC-UHFFFAOYSA-N 377.465 4.460 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCc2ccccc2)cc1 408675305 HIORBBXACSRBEK-UHFFFAOYSA-N 398.462 4.157 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)NC3CCC(C(C)(C)C)CC3)CC2=O)cc1 408709335 ZUGQFGPHMUSZTA-AOCRQIFASA-N 386.536 4.159 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1cccc(F)c1 409230614 DKFCVBXURHRNQE-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1C 409327343 JELZXWBKQDDLNU-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2O)[nH]c2c1C(=O)CC(C)(C)C2 531114634 MVHXSMYOEBWIDE-UHFFFAOYSA-N 380.366 4.455 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCCC[C@H]1CS(C)(=O)=O 579558065 RKXCNUKMZINLED-IBGZPJMESA-N 386.517 4.093 0 40 GIAB Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)c1sc2cccc(C)c2c1Cl 677980348 LRRZPOMEPWWPTH-CYBMUJFWSA-N 389.908 4.417 0 40 GIAB Cc1cc(Br)c(O)c(NC(=O)c2cc(C3CCCCC3)[nH]n2)c1 1152518266 PKPXFKRQJCIHQH-UHFFFAOYSA-N 378.270 4.486 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl 1192395460 IPGPAQLZLJANOZ-QGZVFWFLSA-N 396.295 4.159 0 40 GIAB CC[C@H]1CCCc2sc(NC(=O)c3cn(Cc4cccc(F)c4)nn3)nc21 1537212746 CCHVFLPQYAERNN-ZDUSSCGKSA-N 385.468 4.004 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2n[nH]c3ccccc23)CN1c1cccc(F)c1 2037977960 AICJSYJQRAAGFY-HSZRJFAPSA-N 392.478 4.366 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc4cccnc34)no2)cc1OC 46086911 LDOTZRVZTJVJBQ-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB C[C@H]1Cc2ccccc2N1c1nc(C2CC2)nc2c1nnn2Cc1ccccc1 1331254 IOSRIYILYIAYOF-HNNXBMFYSA-N 382.471 4.230 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OC(C)C)SCC(O)=N2 20745902 QFEVQMGUFGHDCT-SFHVURJKSA-N 395.488 4.182 0 40 GIAB NC(=O)N[C@H](CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1F 32450464 FQUZJSDNTCMYGG-HXUWFJFHSA-N 377.419 4.231 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1-c1ccccc1F 32579523 SQCJFARVSPMBIG-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C 3497508 OSTLQGCEQCFDHX-UHFFFAOYSA-N 378.428 4.443 0 40 GIAB CCCC1=NN(C(=O)CSCc2ccccc2Cl)[C@](O)(C(F)(F)F)C1 4200073 IPSBURKJMYWMAP-OAHLLOKOSA-N 394.846 4.213 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccc2c3c([nH]c12)CCC3)c1ccccc1Cl 32779796 DLJQFRORRKWFJP-HXUWFJFHSA-N 381.907 4.343 0 40 GIAB FC(F)(F)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 32778349 GSOULTYUTBQLNZ-LLVKDONJSA-N 382.411 4.260 0 40 GIAB CCc1cc2ccccc2nc1SCC(=O)Nc1ccc(C(=O)OC)cc1 4849221 WPTGUYYGOXRMAZ-UHFFFAOYSA-N 380.469 4.315 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nncn1-c1ccccc1F 4890779 FOKINZXAWAZFJW-JKSUJKDBSA-N 398.507 4.025 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1C 57315596 HONNGSSAANCRKL-UHFFFAOYSA-N 393.468 4.276 0 40 GIAB O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc2c(c1)OC1(CCCC1)O2 8037993 CYPHBRROPFTWOL-UHFFFAOYSA-N 399.468 4.074 0 40 GIAB CCn1nc(C(=O)N(C)C(c2ccccc2)c2ccccc2)c2ccccc2c1=O 2626778 PRMVAWNPJYMQTD-UHFFFAOYSA-N 397.478 4.278 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cccc(C)c1C 8433746 WDRROOPGUNWBAF-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1 21975550 LRVCMWQJIDBKCE-AWEZNQCLSA-N 376.378 4.196 0 40 GIAB O=C(CSc1nc2ccccc2s1)Nc1ccccc1N1CCCC1=O 9755803 JBCKPLCNRVRWFI-UHFFFAOYSA-N 383.498 4.154 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 917640 JWZLISGHVPBVKJ-UHFFFAOYSA-N 395.532 4.083 0 40 GIAB CCC[C@@H](c1nnnn1C1CCCC1)N1CCN(c2cc(C)ccc2C)CC1 57669569 IBTLVBIOBGJORW-FQEVSTJZSA-N 382.556 4.068 0 40 GIAB CCCN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccc(C)c2)CC1 58156823 HUVKOHLCXZTWQB-UHFFFAOYSA-N 388.515 4.016 0 40 GIAB CC(C)(Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 55561054 RTZWCIRZYOZEED-UHFFFAOYSA-N 390.842 4.167 0 40 GIAB CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N1 1449271 NUEVFLWLOZINOK-UHFFFAOYSA-N 391.895 4.478 0 40 GIAB O=C(Nc1cccc(NC(=O)C(F)(F)F)c1)c1ccc(Br)cc1 3149265 YQQJIULAULIEOA-UHFFFAOYSA-N 387.155 4.202 0 40 GIAB COc1ccccc1N/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 103005138 WDLJCNAYOGDXSE-HMMYKYKNSA-N 384.435 4.331 0 40 GIAB COC(=O)c1ccc(/C=C/C(=O)Nc2ccnc(Sc3ccccn3)c2)cc1 58180465 ICADUMOZJWLXLF-JXMROGBWSA-N 391.452 4.066 0 40 GIAB O=C(NC[C@H]1COc2ccccc2C1)c1ccc(Sc2ccccn2)cc1 58423483 SGHWRPWBQDAQQZ-INIZCTEOSA-N 376.481 4.214 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(OCC(=O)Nc4cccc(Cl)c4)c23)C1 3294817 FDNXBUCJLXJTCD-NSHDSACASA-N 387.892 4.487 0 40 GIAB COCCn1c(SCCC(=O)NC2CCCCC2)nc2cc(Cl)ccc21 28905190 TYDNTSALWQLPBQ-UHFFFAOYSA-N 395.956 4.267 0 40 GIAB Cc1nnc(NC(=O)c2ccc(Oc3ccc(Br)cc3)nc2)s1 48354126 LVBIHYAAUUZNSY-UHFFFAOYSA-N 391.250 4.049 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc([S@](C)=O)c(F)c1 173229394 UVBUXGFOAFCQEU-SANMLTNESA-N 392.452 4.386 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H]2CCCC[C@H]21 8520410 BHKXIFOHVIPEMC-RDTXWAMCSA-N 396.516 4.491 0 40 GIAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(COc2ccccc2)o1 6125367 RAUSERJJFJAEQH-UHFFFAOYSA-N 392.363 4.028 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)o2)c1 5353881 ATGAILWWEJXBMF-UHFFFAOYSA-N 386.477 4.370 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1SC(F)F 14185424 WENLORCPQOSBIX-UHFFFAOYSA-N 393.383 4.250 0 40 GIAB COc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21 4580961 UKYFCUVLEJEEQF-SCLBCKFNSA-N 387.863 4.088 0 40 GIAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1 6586407 YCHQNAWIPGSTPQ-UHFFFAOYSA-N 393.487 4.065 0 40 GIAB Cc1noc(C)c1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 6609027 OYWPJSQSYCFWKM-UHFFFAOYSA-N 380.882 4.341 0 40 GIAB Cc1ccsc1Cn1nccc1NC(=O)c1cccnc1SC(F)F 6606462 MEGYIHPOXMXLMG-UHFFFAOYSA-N 380.445 4.263 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(/C=C/c2ccccn2)c1 6657858 OJRJSISKHYLHCO-VAWYXSNFSA-N 396.450 4.060 0 40 GIAB O=P1(N2CCN(c3ccc(F)c(Cl)c3)CC2)COc2ccccc2OC1 4708050 ZDNXSKACJZMVFY-UHFFFAOYSA-N 396.786 4.266 0 40 GIAB CCCCSc1nnc(NC(=O)Cc2coc3ccc(OC)cc23)s1 6746682 ASAMSOZESGAEIM-UHFFFAOYSA-N 377.491 4.366 0 40 GIAB Cc1cccc(-n2c(C)nnc2S[C@@H](C(=O)N2CCCC2)c2ccccc2)c1 6980392 OEFBQFQGRQCFGI-HXUWFJFHSA-N 392.528 4.340 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2sc(-c3cccnc3)nc2C)cc1OC 20030096 NIUZJRZCEHMGBD-LBPRGKRZSA-N 383.473 4.022 0 40 GIAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCc1cccc(C)c1 9327874 CLAYIPOQNQXDPT-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB COc1ccc(N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC 7239567 SKYOKCDXPUWENF-QGZVFWFLSA-N 390.483 4.410 0 40 GIAB COCCn1c(SCc2nc3ccccc3o2)nnc1-c1cccc(C)c1 7735589 KEEXXQGTFKGOLO-UHFFFAOYSA-N 380.473 4.333 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2 7922837 YCWZNBFWPKQIBE-AWEZNQCLSA-N 397.500 4.089 0 40 GIAB O=C(/C=C/c1cc(F)cc2c1OCOC2)Nc1ccc(N2CCCCC2)cc1 16705913 OGUWELXDZBEBSU-RUDMXATFSA-N 382.435 4.334 0 40 GIAB C[C@@H](c1ccccc1F)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 71861130 LUZLHTISVAFAQG-AWEZNQCLSA-N 376.859 4.209 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@H](C)CCc2ccc(O)cc2)c1OC(F)F 84637487 REPGZUOTKOOZIE-JWAFFJSPSA-N 391.414 4.153 0 40 GIAB CCCn1c(-c2ccncc2)nn(CN(C)CCCOc2ccccc2)c1=S 84759136 YLHMJCACANCLGK-UHFFFAOYSA-N 397.548 4.244 0 40 GIAB Cc1ccccc1NC1CCN(c2ccc(C(=O)N3CCC[C@H](C)C3)cn2)CC1 95959047 MTCFSFOEZGRYCI-SFHVURJKSA-N 392.547 4.343 0 40 GIAB CCc1ccc(-c2csc(NC(=O)CCc3nc([C@@H](C)OC)no3)n2)cc1 79015606 PVJLYYQTIPWMTD-GFCCVEGCSA-N 386.477 4.034 0 40 GIAB COc1ccc(CC2CCN(Cc3nnc(-c4cc(C)oc4C)o3)CC2)cc1 89582224 BBHFAWIZMWCJTI-UHFFFAOYSA-N 381.476 4.410 0 40 GIAB c1ccc(CNc2ccc3nc([C@@H]4CCCN(Cc5ccoc5)C4)nn3c2)cc1 306143338 XZQAOPJZSMIDTF-HXUWFJFHSA-N 387.487 4.314 0 40 GIAB O=C(CCNC(=O)Oc1ccccc1)Nc1ccc(Cl)c(Br)c1 409002630 OTAUGKGIXUXXQM-UHFFFAOYSA-N 397.656 4.220 0 40 GIAB CCc1nccn1-c1nccnc1C1CCN(CCCc2ccccc2)CC1 72350650 KUYZVEIYZCYMCM-UHFFFAOYSA-N 375.520 4.037 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)CCCOc2ccc(Cl)cc2)cc1 30855981 SNZMDSRUKBWXLU-UHFFFAOYSA-N 383.879 4.310 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC 72333091 SRJFJYRSUULEAI-MSOLQXFVSA-N 394.475 4.067 0 40 GIAB Cc1ccccc1-c1nc(-c2ccccc2OCC(=O)N2CCC[C@H](C)C2)no1 33325242 BWYKCFYCOHWTJW-INIZCTEOSA-N 391.471 4.349 0 40 GIAB CCN(C(=O)CCCn1c(C)csc1=O)c1nc2cc(Cl)ccc2s1 32740737 BCLPNCXJISYNCA-UHFFFAOYSA-N 395.937 4.315 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(F)cc4)cnc23)cc1 38651676 CABZQOAVRBHNAC-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB CCSc1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72217220 PPDAVNCNVGJIJM-GOSISDBHSA-N 376.547 4.418 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccc(Cl)cc1 38424458 MKFVGFIQTGTXCW-CXUHLZMHSA-N 375.808 4.398 0 40 GIAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(C)cc4)ccc32)c1-c1ccccc1 40388331 HGEDTPPIOQSZDX-UHFFFAOYSA-N 395.466 4.025 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2ccccc2CN2CCCCC2)c(C)c1 224819900 WUKFBCMBXSIBQK-UHFFFAOYSA-N 386.561 4.076 0 40 GIAB COc1cc(C)c(C(=O)NCc2ccc(OC)c(OC)c2OC)cc1C(C)C 225665530 SXTSNGNTLUNQBI-UHFFFAOYSA-N 387.476 4.083 0 40 GIAB COc1ccc(CC(=O)N[C@@H](C)c2ccc(OCC(C)C)c(OC)c2)cc1F 40087672 NEZIQLXXXWQHMJ-HNNXBMFYSA-N 389.467 4.298 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc2c(c1)OCCO2 222722015 QCQXUHLPVDJQFE-SFHVURJKSA-N 394.515 4.325 0 40 GIAB CSc1cccc(N2C[C@@H](C(=O)Nc3nc4c(C)cccc4s3)CC2=O)c1 40160270 NUWDLSXOEXXJDG-ZDUSSCGKSA-N 397.525 4.318 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(OC)cc2)c1 225557032 ZILNWECQOFIJMD-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB O=C(Nc1ccccc1C(=O)NCC1(c2ccccc2)CC1)c1cccs1 40050200 VFADSOIHQWBACP-UHFFFAOYSA-N 376.481 4.462 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)N1Cc2cnn(-c3ccccc3)c2C1 571514673 GVBLRBFGBCIWOV-UHFFFAOYSA-N 387.487 4.329 0 40 GIAB O=C(COc1cccc2c1CCCC2)Nc1ccc(Br)cc1F 224166204 ZXYCZFNSYWKEDY-UHFFFAOYSA-N 378.241 4.485 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(Cc2ccncc2)cc1 224614341 ZWZSZJURXZZTOO-HXUWFJFHSA-N 376.456 4.477 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cn4ccnc4)cc3)s2)cc1 225566571 PYNXHTGNUBBWRZ-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB O=C(Nc1nc(-c2ccco2)cs1)[C@@H](c1ccccc1)N1CCSCC1 97529273 LGPRZOWMZRXQJW-QGZVFWFLSA-N 385.514 4.132 0 40 GIAB CCC(=O)N1CCO[C@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 257257390 KPKFYPNUKZCPMD-IBGZPJMESA-N 392.421 4.310 0 40 GIAB COc1ncccc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257210777 BWDRJWQIPFWHLK-SFHVURJKSA-N 397.862 4.300 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC(Cc3cnccn3)CC2)cc1 257239371 HOZBKCKQHUXSLU-UHFFFAOYSA-N 387.483 4.297 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260812551 GEKFLSCAGRMPAL-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB CN(C)S(=O)(=O)c1cc(NCc2csc(C(F)(F)F)c2)ccc1Cl 623545590 UOTLJGPRZRBMQI-UHFFFAOYSA-N 398.859 4.283 0 40 GIAB COc1cccc2cc(-c3nc(O)c4c5c(sc4n3)CCCC5)c(=O)oc12 390829829 GWTMXWOTLSFRPH-UHFFFAOYSA-N 380.425 4.058 0 40 GIAB CC(=O)N1CCc2c(NC(=O)NC3(c4c(F)cccc4F)CCC3)cccc21 585123627 PLOIOJAYZIAGDF-UHFFFAOYSA-N 385.414 4.075 0 40 GIAB Cc1csc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1 57148322 SLVQZWMCZUIPDR-UHFFFAOYSA-N 376.835 4.235 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](NC)c1ccccc1 57396076 ZOYLEGWDKPTTCI-IBGZPJMESA-N 394.496 4.491 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 5969119 VAOUJAUNDIMQTO-UHFFFAOYSA-N 388.423 4.043 0 40 GIAB Cc1nn(-c2ccccc2)c2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12 14291659 RMLJTWLDPIQUFG-UHFFFAOYSA-N 379.803 4.193 0 40 GIAB COc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2Cl)cc1 19553186 PSQJZXDEIXVHRF-HXUWFJFHSA-N 395.890 4.401 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](C)Nc2ccc(NC(C)=O)c(Cl)c2)cc1 10946254 YQHLOFHKGJQPIY-GFCCVEGCSA-N 375.856 4.136 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 238814987 BFSRHNIJNGPQNB-AWEZNQCLSA-N 385.514 4.296 0 40 GIAB CC(C)Sc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2 2459576 ALQBIDWLWGRBTL-UHFFFAOYSA-N 383.336 4.144 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1 4120428 WGYRMFPQRSVKIJ-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB COc1cccc(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)c1 4356560 AIRWGGAHIADVJZ-UHFFFAOYSA-N 387.411 4.161 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C)cc1 6217503 KMRCHKUGORBTLB-UHFFFAOYSA-N 382.441 4.151 0 40 GIAB Cc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12 7424770 QWSKWUMQKHICFZ-UHFFFAOYSA-N 380.473 4.440 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 7510257 RUMDARBUYOGBIH-UHFFFAOYSA-N 392.198 4.082 0 40 GIAB COc1cc([C@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cc(Cl)c1O 15502718 BMKNEEHTNAGZHG-MRXNPFEDSA-N 389.864 4.135 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Br)cc1)NCC2 20507134 KOYWTXBINRJTAB-LJQANCHMSA-N 376.294 4.482 0 40 GIAB biogenic,in-vitro C[C@@H](O)c1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)s1 225683415 GIHSOPVAPQVOMU-GFCCVEGCSA-N 398.450 4.457 0 40 GIAB COc1ccc(Nc2cc(C(=O)N3CCSCC3)nc3ccccc23)cc1 44169654 QATXOTWNZXHXDG-UHFFFAOYSA-N 379.485 4.176 0 40 GIAB O=C(NC[C@@H](c1cccs1)n1cccn1)Nc1cccc(C(F)(F)F)c1 575613914 LYMGJODFPLRKRI-AWEZNQCLSA-N 380.395 4.375 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 4059045 MVEZUYNOWOPADA-UHFFFAOYSA-N 376.279 4.377 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 40081796 KRDFPCNWPXDWSW-JOCHJYFZSA-N 384.483 4.149 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40105533 POEUPSKUFVLKQP-YJBOKZPZSA-N 385.464 4.249 0 40 GIAB Cc1nc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)sc1C 40266726 KOLVZOBQOOYQGG-UHFFFAOYSA-N 390.848 4.198 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(OC)c(OC)c1 673402 QFZLGTRTPKVALW-UHFFFAOYSA-N 397.452 4.471 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)n2)c1 1360493 RTMPVMDEWQIBAP-GOSISDBHSA-N 377.444 4.073 0 40 GIAB Cc1cc(C)n2cc(CSc3nnc(-c4c[nH]c5ccccc45)o3)nc2n1 3305281 MPCIGNAOLUQRDS-UHFFFAOYSA-N 376.445 4.170 0 40 GIAB O=[S@](Cc1cc(N2CCCC2)nc(-c2ccccn2)n1)c1ccc(Cl)cc1 4060047 RZHPGRXZASMZLZ-MHZLTWQESA-N 398.919 4.100 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)c1 4120427 DFULXLAKQMGSIF-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1C 4809213 UBRCUWCTWKSDST-SQGPQFPESA-N 398.528 4.023 0 40 GIAB CN1C(=S)S[C@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 5231719 FEUMNJAZKJWHIJ-JTQLQIEISA-N 380.322 4.285 0 40 GIAB CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl 5383640 SHOKQOMTRKMMAE-SFHVURJKSA-N 385.895 4.214 0 40 GIAB COc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC 5616640 GVBDAHHGZMIXJT-LBPRGKRZSA-N 394.265 4.181 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 5953212 AZSDBKRZOYQQAR-HUUCEWRRSA-N 399.468 4.197 0 40 GIAB Cc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3C)c2)cc1 6681732 RZLLCZUHSZSHLV-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1c(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)oc2ccccc12 7671042 FUHGTWAVJIHIDO-UHFFFAOYSA-N 375.428 4.029 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1 7905820 MXISKYWZUUARSZ-CYBMUJFWSA-N 398.532 4.448 0 40 GIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)O[C@@H](C)CC)C3=O)c[nH]c12 8088001 UMNWYSGXEBDLNC-PFSWGADMSA-N 386.473 4.108 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(CC)c2)nc2ccccc2c1=O 8195080 AIXFFTITGVFIRV-UHFFFAOYSA-N 381.501 4.100 0 40 GIAB COc1ccc(OCCN(C)C(=O)/C=C/c2cccc(Br)c2)cc1 8306272 CPKQNRKFVQFNGV-IZZDOVSWSA-N 390.277 4.008 0 40 GIAB COc1cc(CNC2CC2)cc(Br)c1OCc1ccccc1F 8470447 XHISXWSQKUVHTO-UHFFFAOYSA-N 380.257 4.428 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c(F)c1 8720795 LQMLMOUIRCSLKT-UHFFFAOYSA-N 376.431 4.144 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1ccco1)Cc1nc2ccccc2s1 8762867 DSNXCLNXZLQIOH-UHFFFAOYSA-N 384.482 4.280 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10358242 BUMOZRZHZDSBDF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1cnc(C(=O)Nc2ccc(-c3nc4ccccc4n3C(F)F)cc2)cn1 10423291 BYTXWDQOVPXRBH-UHFFFAOYSA-N 379.370 4.449 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 10431760 VNWNFTPAWATTMX-KRWDZBQOSA-N 386.455 4.278 0 40 GIAB CC(C)N(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1 10930581 TVGBLVNXVWMODY-UHFFFAOYSA-N 393.531 4.208 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)NCCOc1ccc2ccccc2c1 10995936 WAOBXEHDSCELBR-UHFFFAOYSA-N 389.480 4.096 0 40 GIAB COc1ccc(C(=O)COC(=O)c2ccccc2Cl)cc1Br 11026623 LKQQOOJPOPMYMP-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)NC3(c4ccc(F)cc4)CCCC3)c2n1 12155415 RLVCNEJYLSDZFQ-UHFFFAOYSA-N 388.393 4.314 0 40 GIAB Cc1cccc(-n2c(C)nnc2SC[C@H](O)COc2cc(C)ccc2C)c1 12558153 VZRUZEDAYKMJFV-LJQANCHMSA-N 383.517 4.033 0 40 GIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cccc3ccccc23)C1=O 12582585 CDILMTZXOZQHHL-XMMPIXPASA-N 398.418 4.236 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 12755735 GGSKRZABZBPEMX-AWEZNQCLSA-N 386.858 4.263 0 40 GIAB CCc1nc2ccccc2n1CC(=O)Nc1nc(C)c(-c2ccccn2)s1 12793000 NLQRHGBWZVJXEX-UHFFFAOYSA-N 377.473 4.064 0 40 GIAB O=C(NCCNC(=O)c1ccccc1-c1ccccc1)c1ccc(Cl)cc1 12816871 LIIHCPKVCPWRER-UHFFFAOYSA-N 378.859 4.167 0 40 GIAB COC(=O)c1ccoc1CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12925508 DPAPDAKIQDYGMU-UHFFFAOYSA-N 390.457 4.131 0 40 GIAB CCN1CCc2nc(NC(=O)c3ccccc3C(=O)c3ccccc3)sc2C1 12983561 IEFZLVSNZHYXED-UHFFFAOYSA-N 391.496 4.004 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C1=O 13750431 SYBDVGVMJKJPBQ-PMVMPFDFSA-N 398.462 4.355 0 40 GIAB COc1ccccc1[C@@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1 14164295 YJFWDRWMVYRBCV-ZDUSSCGKSA-N 375.453 4.403 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@@H](C)CCc3ccccc3)cs2)cc1 17156560 JSTCPUJTRBOYAV-INIZCTEOSA-N 380.513 4.499 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3ccncc3)cc12 17168014 PBZDIWPAYJUUEZ-UHFFFAOYSA-N 396.903 4.433 0 40 GIAB CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)on1 19452987 WLHXNGRDESKWOQ-DWLFOUALSA-N 381.520 4.281 0 40 GIAB Cn1cc(-c2ccc([C@@H]3CCCN3C(=O)CCc3c[nH]c4ccccc34)nc2)cn1 19688789 GALVOSWLPWSTOZ-QHCPKHFHSA-N 399.498 4.260 0 40 GIAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(Cl)cc1 20457090 MKFSLSAGAICHHO-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB CCC[C@H](NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1)c1ccccc1 21242711 XFYKBQTWRADJJP-APWZRJJASA-N 395.532 4.109 0 40 GIAB COc1ccc(C(=O)N(C)CCOc2cccc(Cl)c2)cc1Br 21709870 BZHPTEJJRLZIRL-UHFFFAOYSA-N 398.684 4.262 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 22906496 DIOUWWAYZQRFSA-UHFFFAOYSA-N 399.450 4.215 0 40 GIAB CCOC(=O)c1ccc(O[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 24090359 XCXQSYHRPICZPI-OAHLLOKOSA-N 383.444 4.108 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 27818228 NASMBWKHMJVWEK-UHFFFAOYSA-N 397.884 4.001 0 40 GIAB COc1ccc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)c(OC)c1 29689183 HOFMAHYQJQKBDV-UHFFFAOYSA-N 384.863 4.486 0 40 GIAB N#Cc1ccc(N2CC[C@@H](OC(=O)c3cc4c(ccc5ccccc54)[nH]3)C2=O)cc1 31409329 SRLQHLCQQVNPBI-JOCHJYFZSA-N 395.418 4.155 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1sc(-c2ccccn2)nc1C 32747585 PMNBTUBCPZMXHQ-UHFFFAOYSA-N 385.464 4.324 0 40 GIAB COc1cccc(-c2noc(C[S@](=O)Cc3ccc(C(C)(C)C)cc3)n2)c1 32801243 GXRGTBVGJFWTNA-MHZLTWQESA-N 384.501 4.492 0 40 GIAB COc1cc(CNC(=O)C2CCN(Cc3ccccc3)CC2)ccc1OC(C)C 39760138 GKUQSTOTXRDYAR-UHFFFAOYSA-N 396.531 4.011 0 40 GIAB CN(CCCNC(=O)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 40104458 LPOYFFREXMOCNO-UHFFFAOYSA-N 392.459 4.180 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cccc(O)c2)CC(O)=N3)cc1 40309634 YENRCUIMUOWTLB-INIZCTEOSA-N 378.384 4.013 0 40 GIAB biogenic COc1cccc(O[C@@H](C)C(=O)NCCSCc2ccccc2Cl)c1 44885469 IYVXSNGVQDAHJU-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB Cc1nccn1-c1ccc(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cn1 47385524 JWICHPIMHRCLJN-UHFFFAOYSA-N 393.447 4.175 0 40 GIAB CSc1ccc([C@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1 49544826 RBWJDZDVZXMNLL-MRXNPFEDSA-N 382.510 4.369 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)N1CC=C(c2ccc(O)cc2)CC1 53502211 DLDNONMVSWJTHS-UHFFFAOYSA-N 376.378 4.410 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)cc1 57413280 CGUREEFQRCCGRN-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(C)c1=O 57528098 HNNPBTOXXIFIKL-UHFFFAOYSA-N 395.890 4.436 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)c1 59176134 XPUHABZLMSWZDQ-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB O=C1Nc2ccccc2[C@]12CCN[C@H]2c1ccc(OCc2ccc(F)cc2)cc1 61720467 UPEDLYRJCFFGER-UPVQGACJSA-N 388.442 4.329 0 40 GIAB COCc1nc(C(=O)Nc2c(-c3ccccc3)nc3c(C)cccn23)cs1 65050653 TXRPDGCYKISYNZ-UHFFFAOYSA-N 378.457 4.165 0 40 GIAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(C(F)F)s2)cc1 67524350 ZOMVEVOJCJIEDO-UHFFFAOYSA-N 380.445 4.397 0 40 GIAB Cc1ccc(CN(C(=O)NC2CCC(O)CC2)[C@@H]2CCc3ccccc32)cc1 69347726 SXJIWMXNFZFXSA-YDPRHXJPSA-N 378.516 4.498 0 40 GIAB CCn1c(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cc2ccccc21 71831478 XZKUPFJQRJIJIA-HNNXBMFYSA-N 383.442 4.196 0 40 GIAB CC(C)COc1ccccc1[C@H](CC(C)C)Nc1nn2c(=O)ccnc2s1 72307351 VVWWTXNDHAFQGI-INIZCTEOSA-N 386.521 4.385 0 40 GIAB O=C(c1ccncc1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 72349162 QLROJXGMNJZOKI-UHFFFAOYSA-N 375.447 4.226 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cccc(OC)c2)C1 72352498 QVFOQOSPRUFGPY-MRXNPFEDSA-N 380.513 4.259 0 40 GIAB Cc1ncc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)n1-c1ccccc1 78899786 IHIDGRDCRCCKHQ-UHFFFAOYSA-N 386.411 4.278 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@@H](c1ccccc1)SCC(O)=N2 79481367 OXFKWYVQXFNVGP-GOSISDBHSA-N 379.441 4.303 0 40 GIAB Cc1nc(C(=O)Nc2cccc(N3CCCCC3)c2)nn1-c1ccccc1Cl 84280628 STZSCTIDWOWJQC-UHFFFAOYSA-N 395.894 4.472 0 40 GIAB c1ccc(-c2cc(CN3CCN(Cc4nc5ccccc5s4)CC3)no2)cc1 84560273 LELOSENJIMBYNJ-UHFFFAOYSA-N 390.512 4.269 0 40 GIAB CCOCCO[C@@H](C)C(=O)Nc1ccc(Nc2ccc(F)cc2)c2ccncc12 84802720 ZJCXACUEVYQUNV-HNNXBMFYSA-N 397.450 4.498 0 40 GIAB O=C(CCSCc1ccccc1)NCc1nc(-c2ccccc2Cl)no1 95482294 SIPRJQXNZLDGNO-UHFFFAOYSA-N 387.892 4.330 0 40 GIAB CC(C)(C)CC(=O)N1[C@@H]2CC[C@@H]1c1c(nc(-c3ccncc3)nc1NC1CC1)C2 100223176 FXODZQSDTWINQF-SJLPKXTDSA-N 391.519 4.137 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccc(OC)cc2)C3)cc1 100425000 XOWDABRQDALNQB-NHCUHLMSSA-N 394.515 4.019 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)c1C 136690026 AFTSZSZKAYBZAM-VMRPVKRXSA-N 388.467 4.257 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)N(CCc1cccs1)C1CCOCC1 206675118 RJGJYRAGMVPGIQ-UHFFFAOYSA-N 395.528 4.013 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206788148 OFTMBLLHDRQDGK-SBJJXXPASA-N 395.812 4.162 0 40 GIAB CCc1nc(S/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)O)n[nH]1 213405958 LAZOVMAAVQPZPN-JYRVWZFOSA-N 397.884 4.034 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219035934 YSJXIVBUAPNWFE-AWEZNQCLSA-N 393.468 4.377 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc2ccccc2c1 223623211 FQYIQPPMWUQMTP-QFIPXVFZSA-N 379.456 4.201 0 40 GIAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223882593 WEVOANVJZFDUAO-MOPGFXCFSA-N 380.542 4.386 0 40 GIAB CCCSc1nnc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)s1 223968133 VNJVXIJUCYYOIZ-UHFFFAOYSA-N 394.541 4.030 0 40 GIAB CCOc1ccc(CCCNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1 225291841 CIHULYHOSNKNKS-UHFFFAOYSA-N 391.515 4.310 0 40 GIAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225688534 QQKJEWWJLHAKRW-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB COC(=O)c1cc(NC(=S)NCCOc2ccccc2Cl)ccc1Cl 225780305 IZUSHYWNIDYGQK-UHFFFAOYSA-N 399.299 4.145 0 40 GIAB COCCOc1ncc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1C 225868433 DFPRWNPGUKAUKD-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB NNc1nc2c(Br)cc(NC(=O)c3ccc(Cl)cc3)cc2s1 226310266 FWPKSORHJVSHBB-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB Cc1nn(CCNC(=O)NCc2ccc(Cl)cc2)c(C)c1-c1ccccc1 238852232 JOFUZKGGOGUNAT-UHFFFAOYSA-N 382.895 4.320 0 40 GIAB Cc1nc(CC2CCN(Cc3cccnc3)CC2)cc(Nc2ncc(C)s2)n1 257268886 MNQUKNMYUZVXFO-UHFFFAOYSA-N 394.548 4.143 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257345010 ZZOMTSLDGOYZAZ-KRWDZBQOSA-N 381.863 4.334 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408670604 YBWJAZLBKOSYLT-GPHNJDIKSA-N 391.467 4.022 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccc(F)cc1 409100802 WVEJTHIPGAQVBP-UHFFFAOYSA-N 390.871 4.407 0 40 GIAB O=C(CCc1ccccc1C(=O)O)N[C@H](COc1ccccc1)c1ccccc1 583685246 LKOLAAMNIZGEPL-JOCHJYFZSA-N 389.451 4.254 0 40 GIAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)[C@H]2CCc3ccoc3C2)cc1 585091747 IKYBPVKGPXDPFW-NRFANRHFSA-N 389.451 4.312 0 40 GIAB Cc1[nH]c2ccccc2c(=NC(=O)C[C@@H](n2cccn2)C(F)(F)F)c1C(C)C 622849558 HZNDGUMUAYBTBQ-MRXNPFEDSA-N 390.409 4.417 0 40 GIAB Cc1cc(C)c(NC(=O)NC[C@H]2CCN(C(C)(C)C)C2)cc1Br 666798672 QOECCWZWUXGNCI-CQSZACIVSA-N 382.346 4.308 0 40 GIAB CC(C)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2591193 KPBIRKYPIXGNJM-SNVBAGLBSA-N 385.030 4.005 0 40 GIAB CC(C)(C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901504 XOVFMRKANLDJSW-UHFFFAOYSA-N 375.441 4.231 0 40 GIAB O=C1C(Cl)=C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1CCc1ccccc1 955252 MFIDGZSPUVAWDI-UHFFFAOYSA-N 395.673 4.467 0 40 GIAB COc1ccc(N2C[C@H](C(=O)N[C@H](c3cccs3)C3CCCC3)CC2=O)cc1 32397754 ZSYAACGEWJKWHL-IERDGZPVSA-N 398.528 4.157 0 40 GIAB C[C@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 20930336 SCMHMXBLMVEBDV-OAHLLOKOSA-N 391.437 4.237 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@@H](CC)Oc3ccc(F)cc3)no2)cc1 32623982 JVPPNDROUWWGDI-QGZVFWFLSA-N 385.395 4.071 0 40 GIAB C[C@H](CCCNC(=S)Nc1ccccc1)CNC(=S)Nc1ccccc1 6275510 CREWNCBVEPCSDU-MRXNPFEDSA-N 386.590 4.376 0 40 GIAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1cc2ccccc2o1 6423357 IRJHRYVCYPOSCE-UHFFFAOYSA-N 379.441 4.131 0 40 GIAB Cc1nnc(S/C(=C/c2cc(Br)ccc2OC(C)C)C(=O)O)o1 7603842 PBGADRUDZDBLHM-NTUHNPAUSA-N 399.266 4.146 0 40 GIAB CCOc1ccc(/C=C/C(=O)N[C@H](C)c2cnn(-c3ccccc3)c2C)cc1 58158276 IDQMPKVJMCIFFD-OKACTXMXSA-N 375.472 4.470 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(N[C@H](C)c4ccc5[nH]c(=O)[nH]c5c4)c23)C1 32936815 HVQAMEOBABZXNC-WDEREUQCSA-N 379.489 4.159 0 40 GIAB CCCCNC(=O)c1c(NC(=O)c2ccccc2OC)sc2c1CCCC2 8325135 JSXXKVXSFNQWJS-UHFFFAOYSA-N 386.517 4.418 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1Cl 9063582 WJPMSMISFPQDMF-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB O=S(=O)(NCCOc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 22496021 HIEYYFVIGZNDSH-UHFFFAOYSA-N 380.680 4.004 0 40 GIAB COc1ccccc1-c1nc(NC(=O)c2sc(-c3ccc(C)o3)nc2C)n[nH]1 42370167 QYVHJPCKQXMYKJ-UHFFFAOYSA-N 395.444 4.066 0 40 GIAB O=C(/C=C/c1cccc(Br)c1)Nc1ccnn1Cc1ccccc1 23142538 SSXNFWZDTWHGPP-MDZDMXLPSA-N 382.261 4.346 0 40 GIAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 12409998 BGEYXASNFMSPSB-HNNXBMFYSA-N 381.863 4.312 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28238278 LKFYQIQPLFGPJS-JTQLQIEISA-N 375.778 4.380 0 40 GIAB O=C(O)c1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1O 20139062 KJQKINCIJJOEEM-UHFFFAOYSA-N 386.201 4.258 0 40 GIAB COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c(OC)c1 21595293 XKQRDFJWSNOUGR-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)CCO2)c1cc(C(F)(F)F)ccc1Cl 26543537 YBHRHJARGRLQLL-UHFFFAOYSA-N 377.771 4.095 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1 20486105 BFLIBIBCGFHCGA-QHCPKHFHSA-N 392.474 4.485 0 40 GIAB CN(CCN(C(=O)c1cccc(F)c1)c1ccccc1)C(=O)c1cccc(F)c1 58277487 MKUUTECSATTWQN-UHFFFAOYSA-N 394.421 4.384 0 40 GIAB Cc1ccc([C@H](O)c2cc3c(cc2NC(=O)c2ccc(F)cc2)OCCO3)cc1 10490661 VSPOANIQBYJESL-QFIPXVFZSA-N 393.414 4.239 0 40 GIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cccc(Cl)c2)C1=O 3322549 OZDUYLCHIRFINP-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB CCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 3370417 YRXMMJBNDGTFMQ-XMMPIXPASA-N 392.499 4.196 0 40 GIAB O=C(O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 36610937 CFWUJWWBDYWOKG-ONGXEEELSA-N 390.159 4.004 0 40 GIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc(F)cc3)cc2oc1=O 2409342 YOXKSMUOXHMXFP-UHFFFAOYSA-N 390.794 4.188 0 40 GIAB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Cl)c1Cl 13017396 AHRHPOJLHZYBRM-CMDGGOBGSA-N 397.327 4.233 0 40 GIAB CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 17334585 OJLCDRODWOVBOA-UHFFFAOYSA-N 386.495 4.351 0 40 GIAB Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Oc2ccccc2)cc1 4072961 VJBLTNCPXFMXDM-UHFFFAOYSA-N 387.439 4.214 0 40 GIAB O=C(CSc1nc2ccccc2c2nc(-c3ccncc3)nn12)c1ccccc1 13640201 VSLRLXSNMIWEQW-UHFFFAOYSA-N 397.463 4.315 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2F)N1c1ccccn1 5246532 RVJRBCXSTVFAJG-LJQANCHMSA-N 390.345 4.216 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(OC(=O)COc2ccc(C)cc2)c1 4680659 RTNLDAMZSBJUSA-UHFFFAOYSA-N 376.408 4.219 0 40 GIAB CCc1noc(C)c1C(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 6654417 FCXFEYHQOHPDFL-UHFFFAOYSA-N 379.416 4.059 0 40 GIAB Cc1ccc(CNC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1 4744215 TZSDMDBMTULLDT-UHFFFAOYSA-N 375.424 4.323 0 40 GIAB Cc1ccc2c(COC(=O)Cc3cccc(C(F)(F)F)c3)cc(=O)oc2c1 6790619 GOTBVUMVKACFPS-UHFFFAOYSA-N 376.330 4.406 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 4816657 MTCXPUQPANTJAX-RBUKOAKNSA-N 378.863 4.409 0 40 GIAB Cc1cc2ccccc2n1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9322112 NBWYOHKOWACYQI-FQEVSTJZSA-N 390.483 4.475 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)CCc3c(C)noc3C)cc2)cc1 7518411 INYJTKJEPASUDJ-UHFFFAOYSA-N 393.443 4.124 0 40 GIAB CC(C)Cn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccccc1 409118300 PPRPOPUWNRHTHX-IRXDYDNUSA-N 386.565 4.483 0 40 GIAB CCCCC(=O)Nc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 9190500 DHHLYXVBIKCJMM-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCCSc1ccccc1)c1ccc(F)cc1 9378079 FUCJAZJDBBGHSK-FQEVSTJZSA-N 383.492 4.337 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1cccc(Br)c1 9751515 DGQWYKPERSFFRV-UHFFFAOYSA-N 387.277 4.374 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCc2ccccc2C1 9596613 VGOCFRSBPZEJJK-UHFFFAOYSA-N 391.540 4.061 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1C 9667707 OEMNBOSAPXBRHV-QGZVFWFLSA-N 396.512 4.250 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc12 9647230 WUIVFXSVWMXFGQ-UHFFFAOYSA-N 398.532 4.151 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(CN2CCCCC2)cc1 22068170 VJHNODNCVVSWKE-UHFFFAOYSA-N 377.488 4.052 0 40 GIAB Cn1cncc1CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 72312940 SGCGIPJBINPNJD-UHFFFAOYSA-N 379.464 4.158 0 40 GIAB Cc1occc1C(=O)N1CCC[C@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306128193 GTRFDKVEBPGRMV-INIZCTEOSA-N 392.484 4.379 0 40 GIAB CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(Br)cc1F 409178959 LHMPOKRJKPXMKZ-UHFFFAOYSA-N 397.269 4.277 0 40 GIAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)N1 409053462 CUKWNJHNQSYXRJ-VGOFMYFVSA-N 397.645 4.406 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)C(=O)c1ccccc1-2 23742454 BKPHXANXBKHMNV-XMMPIXPASA-N 396.490 4.465 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)CN[C@@H](c2ccccc2)C(C)C)cc1 29117305 WRUGJKGNQPMDQG-MEWQITQSSA-N 380.488 4.188 0 40 GIAB Cc1ccc(CN2CC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)s1 306130523 JIUROBKFGJJUGT-SFHVURJKSA-N 375.501 4.151 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4ccc(Cl)cc4)c3N)n2)cc1 38486902 FENVTGQTTZOCRZ-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@@H]1COc2ccccc2O1 32593993 IZJALTZNMIFVRM-FQEVSTJZSA-N 399.406 4.182 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc(C)cc3)CC2)c(C)c1 219862154 ATBVMKUYVTWXAN-UHFFFAOYSA-N 380.488 4.335 0 40 GIAB CC(C)c1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2C)cc1 33739837 ZFFZFEKETKPYEN-UHFFFAOYSA-N 381.501 4.493 0 40 GIAB CCN(Cc1cccc(NC(=O)CCc2ccccc2)c1)C(=O)C(F)(F)F 36393546 RMRFSBLHDQUGCF-UHFFFAOYSA-N 378.394 4.169 0 40 GIAB COc1cc([C@H]2SC(C)=Nc3c2c(O)nn3C(C)C)cc(OC)c1OC 71288509 UGGWGANIGDXEFY-MRXNPFEDSA-N 377.466 4.082 0 40 GIAB CSc1ncccc1C(=O)NC[C@H](O)c1ccc(-c2ccsc2)s1 670630605 CKOIWNMGDFTJPE-ZDUSSCGKSA-N 376.528 4.057 0 40 GIAB COc1cccc(CCCNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1 225554730 WHYXQAOJGIMVSD-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1S(=O)(=O)N1CCCCC1 224021230 ZEICOWGWZCJIKY-UHFFFAOYSA-N 394.581 4.114 0 40 GIAB COc1ccc(-c2ncc(C(=O)Nc3ccccc3Br)c(C)n2)cc1 223140704 VGKJFHSWVPCQDI-UHFFFAOYSA-N 398.260 4.475 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)N3CCCCC3)n2)cc1 49734280 GMMGMTWTLHSGJB-UHFFFAOYSA-N 377.444 4.103 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 222997395 TVULCEKXNBMQLP-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)cc1 44932215 PKINIDJUJGQGSR-UHFFFAOYSA-N 380.532 4.311 0 40 GIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223524713 PWZJIAHZGVNVJS-UXHICEINSA-N 377.517 4.032 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2 224690949 GILTVILCWANLOK-RBZLQPHVSA-N 380.513 4.132 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224763531 PZLSRERJPVDOMF-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB COc1cc(CCC(=O)Nc2ccc(C(=O)c3cc4ccccc4o3)cc2)on1 20745378 RMKODPIVCHVEFF-UHFFFAOYSA-N 390.395 4.232 0 40 GIAB biogenic C1CCCC(OCCN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)CC1 583194237 FUQOYVRBSYNMOI-IBGZPJMESA-N 377.529 4.230 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253617339 RUDATBOHQWOJDD-UHEJEVOOSA-N 392.580 4.478 0 40 GIAB O=C(Nc1ccccc1Cc1nc(-c2ccncc2)no1)c1ccc(F)c(F)c1 96119634 BBPGHNXASYGBLN-UHFFFAOYSA-N 392.365 4.253 0 40 GIAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)C3 46381172 ZUEXBODCAKUVJO-PKOBYXMFSA-N 380.488 4.078 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)c1ccc(-c2ccccc2F)o1 52900622 RYWNNWZAMSVCCE-UHFFFAOYSA-N 385.366 4.064 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1 5007658 BSNPAADOUKKORW-KWWJGWKXSA-N 391.489 4.242 0 40 GIAB COc1ccc(CCN2Cc3cc4cc(C)ccc4nc3OC2=O)cc1OC 12236803 FQSGMDIGELIUST-UHFFFAOYSA-N 378.428 4.118 0 40 GIAB Cc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1C 12293521 ZHVDRMZGFHRTSL-XZOQPEGZSA-N 395.543 4.304 0 40 GIAB COc1ccc(CN(Cc2ccc3ccccc3n2)C[C@@H]2CCCO2)cc1OC 13994186 XGTYEMZNONMBFD-NRFANRHFSA-N 392.499 4.433 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2onc(C)c2C)c1 19234725 CGERCUZDESPZIZ-LJQANCHMSA-N 378.476 4.286 0 40 GIAB C[C@H](CNC(=O)c1cc(C2CCOCC2)c2cnccc2n1)c1ccccc1 19456463 SFTYZOCGTJFXRO-MRXNPFEDSA-N 375.472 4.057 0 40 GIAB COc1ccc(C2(CN3CCC(NC(=O)[C@@H]4C[C@@H]4C)CC3)CCCCC2)cc1 19495847 WMHWRTFCOBDXBB-PGRDOPGGSA-N 384.564 4.134 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN3C(=O)c3cn(C)nc3C)c2)c1 19690865 FGWGYTSRRVIHNI-HSZRJFAPSA-N 388.515 4.308 0 40 GIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc(OC)c3O)S2)cc1 6243665 WVNVRCBUHZYYHI-QHVUTBCBSA-N 390.892 4.216 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cncn2-c2ccc(F)cc2)c1)c1ccco1 10547894 NYAHVAJDEKPAHH-UHFFFAOYSA-N 390.374 4.109 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCC1CCN(CC(F)(F)F)CC1 1775986099 VGLFMUSTONZMCK-UHFFFAOYSA-N 396.375 4.029 0 40 GIAB COc1ccccc1-n1ccnc1SCC(=O)Nc1nc2ccccc2s1 4248668 AMOUFJMCDUOGSK-UHFFFAOYSA-N 396.497 4.221 0 40 GIAB COc1ccc(C(=O)NCCc2sc(-c3ccc(OC)cc3)nc2C)cc1 4392479 MVOLZMYSDTUFGC-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB C[C@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccccc4)c3n2)C1 17245667 PRZAHAUWENTICV-KRWDZBQOSA-N 375.472 4.489 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)NCCc3ccc(OC)cc3)ccc21 22507771 PUOPKMUPNZYVMH-UHFFFAOYSA-N 395.503 4.139 0 40 GIAB O=C(Nc1ccccc1F)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207017024 XMWLVVSYNMSJMI-CYBMUJFWSA-N 386.452 4.424 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 217658935 ALOUHCKPAJHSRB-IBGZPJMESA-N 380.879 4.005 0 40 GIAB O=C(c1ccccc1Br)N1CCC(Oc2ccncc2Cl)CC1 240122540 WCDNLNHWZZOSPV-UHFFFAOYSA-N 395.684 4.181 0 40 GIAB COc1cccc(CN2C[C@H]3C[C@H](OCC4CC4)[C@@H](n4ccnc4C)C[C@H]3C2)c1 2332242709 KCBQGAPOAZYKFC-DVKRWUGUSA-N 395.547 4.078 0 40 GIAB O=C(c1cc(C2CC2)on1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 30450103 AUFUVEBHFJPSPM-UHFFFAOYSA-N 393.512 4.239 0 40 GIAB CCC(=O)Nc1sc(C(=O)Nc2ccccc2Cl)c(C)c1C(=O)OC 871973 QGJVFGJOSARPJK-UHFFFAOYSA-N 380.853 4.097 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)o1 925224 WCDNLFGXTIIWBP-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1[C@@H](C)CCC[C@@H]1C 3239264 MVOAZGAUMKHBFQ-HOTGVXAUSA-N 381.900 4.140 0 40 GIAB CC(C)(C)C1CCC(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 3258315 QALAJTRFXAYDEP-UHFFFAOYSA-N 393.549 4.233 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1 3311378 WRWBNWORJVRQOK-LLVKDONJSA-N 396.668 4.215 0 40 GIAB CN(Cc1ccc(Cl)s1)C(=O)c1ccccc1I 32502778 XZPPHUXDUUEJQW-UHFFFAOYSA-N 391.661 4.278 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1COc2ccccc2O1 32593997 HXJQNQRSJIEYHR-HXUWFJFHSA-N 399.406 4.182 0 40 GIAB CCCCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NC(C)(C)C 4161357 AWXPGKIWYRUDKY-UHFFFAOYSA-N 389.569 4.006 0 40 GIAB CC[C@@H](C)NC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 2655221 QLCKLVRDFZEFPH-MRVPVSSYSA-N 390.288 4.288 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(F)cc2F)cs1 6354462 MPJYRYOEJRZKBI-UHFFFAOYSA-N 388.395 4.463 0 40 GIAB Cc1cc(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1C(C)C 6649224 YQRKFZHDMAHBBQ-UHFFFAOYSA-N 395.908 4.241 0 40 GIAB COC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 6831978 FHHRLAXFWHEUJO-CQSZACIVSA-N 392.484 4.378 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)Nc1ccc(OCc2ccccc2)cc1 7288118 PXDBOYSAVZICOA-UHFFFAOYSA-N 381.457 4.257 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-n4cnnc4)cc3s2)cc1 57340568 BROPHTYWAZWYHS-UHFFFAOYSA-N 377.473 4.427 0 40 GIAB CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1ccc(Cl)cc1 8089992 AVMVFVVQTYVGHZ-UHFFFAOYSA-N 380.945 4.356 0 40 GIAB Cc1ccc(SC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 102542416 WCUZDYDYHNLMBT-SLUIBLPYSA-N 389.476 4.239 0 40 GIAB O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(I)cc1 8316540 UYLYBFLADBZCMB-UHFFFAOYSA-N 397.187 4.032 0 40 GIAB COc1cccc(CN(C)C[C@H](O)COc2ccc(-c3ccccc3)cc2)c1 22240783 FQLINUOWZIKRRO-QFIPXVFZSA-N 377.484 4.234 0 40 GIAB O=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc21 646280 CEWBVWHRRYYRJS-KRWDZBQOSA-N 384.741 4.100 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(OCc3cn4cc(C)ccc4n3)c2)cc1 22374675 FGKKNPPEWZZZIP-UHFFFAOYSA-N 385.467 4.460 0 40 GIAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccn1 101115280 VFVLWHDKTBYUNI-RVNSJZFSSA-N 380.447 4.325 0 40 GIAB Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1[C@@H](C)c1ccccc1 8344511 GIOWISONCMZRFQ-AWEZNQCLSA-N 381.505 4.011 0 40 GIAB Cc1cc(C)n(C2=Nc3sc4c(c3[C@@H](NCc3ccccc3)N2)CCCC4)n1 28286493 RGNDDPPYFKDRQN-FQEVSTJZSA-N 391.544 4.368 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)C1 24761772 IFZPJHXOTMSPMX-LLVKDONJSA-N 379.457 4.021 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)NCCc1cn2c(n1)CCCC2 12544588 FINQSQYVWBCCMP-UHFFFAOYSA-N 396.579 4.218 0 40 GIAB Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nnn1-c1cccc(Cl)c1 51317661 IBNRTSHEZAGWEL-UHFFFAOYSA-N 394.784 4.178 0 40 GIAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1nc(-c2cccs2)cs1 12567652 PJHFIIQRQMMQNT-UHFFFAOYSA-N 393.493 4.393 0 40 GIAB CCOC(=O)c1cnc(SC)nc1SCC(=O)c1ccc(Cl)cc1 17117937 SDHYCXYWFWCXDG-UHFFFAOYSA-N 382.894 4.004 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 10314241 ALDDCGXCUGVXOX-UHFFFAOYSA-N 382.441 4.103 0 40 GIAB CCCc1noc([C@@H](C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)n1 27815403 ACNYBXBPJADPIU-LLVKDONJSA-N 384.440 4.143 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)cc1C 28291542 CGELTJBAFCBDFH-HXUWFJFHSA-N 386.561 4.333 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)ccc1Br 28252074 MVEHQXQUFLLEMW-DOMZBBRYSA-N 390.343 4.095 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2o1)Nc1nnc(-c2ccccc2)o1 3361143 YOVNTVSVUOCAFR-UHFFFAOYSA-N 386.820 4.262 0 40 GIAB CSc1ncccc1C(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1 12807196 OSOZXAAFMOANEX-UHFFFAOYSA-N 399.497 4.140 0 40 GIAB C/C=C/C=C/C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12864333 GULYHOXWBBGLNZ-CRBCFSCISA-N 376.865 4.212 0 40 GIAB COc1cccc2cc(/C=C/C(=O)N(C)Cc3cnn(-c4ccccc4)c3)oc12 12830233 XPXLBQVATRSTFA-VAWYXSNFSA-N 387.439 4.299 0 40 GIAB C[C@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(Cl)cc1Cl 12910656 KHENIAUBNQKVPA-NSHDSACASA-N 393.270 4.134 0 40 GIAB C[C@]12C(=O)N(c3ccccc3C(F)(F)F)C(=O)N1CCc1c2[nH]c2ccccc12 4073310 KDFYKBRHOXCROT-FQEVSTJZSA-N 399.372 4.427 0 40 GIAB biogenic O=C(CSc1ncnc2sccc12)Nc1nc2ccc(F)cc2s1 6115599 INPXZQCQQHSXGY-UHFFFAOYSA-N 376.463 4.171 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@@H]2c1ccccc1 5148957 UXTNHELQUVRPTR-LJQANCHMSA-N 393.406 4.178 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cnn(-c4ccccc4)c3)n2)C1 22295433 DPSBJBIVVFTDOI-IYBDPMFKSA-N 395.532 4.059 0 40 GIAB COc1ccc(-c2nc(C(=O)N3CCc4[nH]c5ccccc5c4C3)cs2)cc1 8762392 OMFJZWFRSRHTES-UHFFFAOYSA-N 389.480 4.499 0 40 GIAB C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 4499952 JUUVQQYZXHOVOS-ZDUSSCGKSA-N 395.286 4.236 0 40 GIAB Cc1sc2c(c1C)C(=O)N[C@@H](c1cccc(OC(=O)c3cccs3)c1)N2 4525415 CVPBEUZWKSFOKU-MRXNPFEDSA-N 384.482 4.500 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1OCC 28219988 WWRCJJJRPIUROT-UHFFFAOYSA-N 383.423 4.370 0 40 GIAB CC(C)c1ccc(-n2nnnc2S[C@H](C)C(=O)NCCC2=CCCCC2)cc1 5492809 BAJDHXCTQZBPRN-MRXNPFEDSA-N 399.564 4.273 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2cc(Cl)cnc2[nH]1 5454191 NDEOTVFMPGQHFM-UHFFFAOYSA-N 397.287 4.313 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCCCC1 8723205 ZNQYFEYVZVIHAC-HNNXBMFYSA-N 386.879 4.372 0 40 GIAB COc1ccc2c(C)cc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1 5687589 KYJWXSJNWXPDIN-UHFFFAOYSA-N 377.469 4.160 0 40 GIAB CCCCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)cc1 6915860 DCSOLVOPPOZJFW-MRXNPFEDSA-N 385.460 4.448 0 40 GIAB Cc1oc2cc(OCC(=O)Nc3ccncc3)ccc2c(=O)c1-c1ccccc1 8991815 PUHTZPUDMDDUAU-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB biogenic CCN1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1 7268350 GCMWXDZCKUQPKX-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB Cc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc(Oc2ccccc2)cc1 71287237 BOLJTAMMHRSDHH-UHFFFAOYSA-N 387.443 4.105 0 40 GIAB Cc1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)sc2cccc(F)c12 7987020 OVZHVRSCDIHPDW-UHFFFAOYSA-N 383.492 4.353 0 40 GIAB C[C@@H](NC(=O)c1cc2ccccc2c(Cl)n1)c1ccc2c(c1)CCC(=O)N2 89905057 GJNVWTONVHZLOE-GFCCVEGCSA-N 379.847 4.264 0 40 GIAB COc1ccccc1CCN1COc2c(cc3c(C)c(C)c(=O)oc3c2C)C1 19890957 KMUSZIOZRQKRTE-UHFFFAOYSA-N 379.456 4.121 0 40 GIAB CCOc1ncccc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 89988828 KOQYMCPPGIMXKM-UHFFFAOYSA-N 393.491 4.285 0 40 GIAB COc1cc(CN[C@H](C)c2ccccc2Br)cc(OC)c1OC 22777500 NNICDQMUHIQTJK-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cn1)c1ccc(S(=O)(=O)C2CCCC2)cc1 95962651 KKAAZGRPFWVFJU-UHFFFAOYSA-N 399.299 4.357 0 40 GIAB Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(Cl)cc2)o1)c1c(O)n[nH]c1C 33936105 WWAQEVYNNMDUAM-UHFFFAOYSA-N 384.823 4.254 0 40 GIAB CCCc1sc(NC(=O)c2ccncc2)nc1-c1cc(OC)ccc1OC 408825807 JMHPIBBXYJRGSY-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c1 408583026 QZUMJWDEGHUKAF-UHFFFAOYSA-N 381.423 4.413 0 40 GIAB Cc1ccc2c([C@H](O)CN3CCC[C@](O)(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 72343230 IDAUMPJXIODEOO-ISKFKSNPSA-N 396.506 4.331 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@H]2CCN(S(=O)(=O)c3ccccc3)C2)n1 72374742 YMRVMMSPHUAGFJ-NRFANRHFSA-N 392.524 4.159 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1 70461378 FSIUDARHXZIORG-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB Brc1ccc2c(Br)c(O[C@@H]3CCCNC3)ccc2c1 42774526 KJXHUUDBVNKELA-GFCCVEGCSA-N 385.099 4.496 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=S)Nc1ccc(F)cc1 225460987 FZOWNQXIFVFVFS-UHFFFAOYSA-N 376.844 4.358 0 40 GIAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225682891 HXUWPDHXORYLAH-IBGZPJMESA-N 398.572 4.153 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223920089 COHXZLILJDHONA-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 222454632 QJARJGMNIYGYNW-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cc(O)c(OCc3ccccc3Cl)cn2)c1 49551089 KNQLCVZNNZNZMG-UHFFFAOYSA-N 396.830 4.475 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCC2=CCCCC2)cc1 223865619 WPEPCLFWHLNFFJ-UHFFFAOYSA-N 398.528 4.050 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225102690 MIGJCODVKZYYCQ-NRFANRHFSA-N 396.531 4.016 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1 224678172 DGSBSVMWRCGGKO-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C(F)(F)F)cc1 225786787 QJOSEMKUYOMVNW-GFCCVEGCSA-N 384.423 4.468 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)n1-c1cccnc1 222601453 HFRFIJNDMMCRIB-BEVDRBHNSA-N 375.501 4.165 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222709043 HEWUHMUVDMLMMA-LJQANCHMSA-N 396.531 4.014 0 40 GIAB O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CCO[C@H](c2ccc(F)cc2)C1 582851290 MKMXBVQVUDIPHB-DLBZAZTESA-N 383.341 4.044 0 40 GIAB C[C@H](NC(=O)NC[C@@H](O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 583413863 BLXCXXRRIGVJBI-KSSFIOAISA-N 380.410 4.059 0 40 GIAB COc1ccc(Br)cc1[C@H]1CCCN1C(=O)Cc1cnccc1C 585101667 LXJBNUKGRYBORP-QGZVFWFLSA-N 389.293 4.067 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)c3cc(C)cs3)CCO2)n1 257252133 JTRAPEGBPFRTMK-SFHVURJKSA-N 397.500 4.191 0 40 GIAB O=C(c1cccc(O)n1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257321471 WBVJPWCZGIQIGI-HNNXBMFYSA-N 397.862 4.039 0 40 GIAB CC(=O)N(C)Cc1cc([C@H]2CC[C@H](CN(C)Cc3ccccc3C)CC2)nn1C 257344228 ZWEWPBSHOIXPHN-MEMLXQNLSA-N 396.579 4.113 0 40 GIAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCc2ccccc2Cl)n1 260707679 AXOUXRFSEIZSII-CQSZACIVSA-N 389.956 4.304 0 40 GIAB Cc1cc(C(=O)NC[C@@H](C)c2ccncc2)c2cc(Br)ccc2n1 674129669 VUWOYFUIQROEJT-GFCCVEGCSA-N 384.277 4.234 0 40 GIAB COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c(OC)cc1Cl 1258810292 DBIFMCVJAXDRFN-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@]2(c2c[nH]c3ccccc23)C(F)(F)F)c(C)n1 622981069 RNURIIVMLXTAOQ-IBGZPJMESA-N 388.393 4.269 0 40 GIAB O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)NC(c1ccccc1)c1ccccc1 390828285 PTYQJAXITMWGMV-NRFANRHFSA-N 390.487 4.363 0 40 GIAB CCN1CCO[C@@H](CNC(=O)Nc2c(F)cccc2Cl)[C@@H]1c1ccccc1 666636920 GNFWDOHPSBQHNZ-HKUYNNGSSA-N 391.874 4.063 0 40 GIAB CC(C)c1ccccc1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1 58277949 GCCKAZOXORAZSO-UHFFFAOYSA-N 376.460 4.288 0 40 GIAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1C(=O)NC1CCCCC1 5001587 JTSDEBSYVLFARA-SFHVURJKSA-N 399.564 4.287 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 5714058 RGNNHAVGJMFODJ-LJQANCHMSA-N 380.488 4.292 0 40 GIAB Cc1cc(C)n(C[C@@H](O)CN(Cc2ccco2)Cc2cccc3ccccc23)n1 12185928 KQSXBJBFQACXKI-QFIPXVFZSA-N 389.499 4.309 0 40 GIAB COc1ccccc1C1(O)CCN(C[C@@H](O)c2ccc(C(C)(C)C)cc2)CC1 12292267 NFKJCWGYZJEMCH-OAQYLSRUSA-N 383.532 4.010 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccc(F)cc2)ncc1-c1cccc(F)c1 19291699 LZDDPQMRURJIJK-UHFFFAOYSA-N 377.398 4.434 0 40 GIAB COc1cc(C)c(NC(=O)CCc2nc(-c3cccnc3)no2)cc1C(C)C 19567168 OFUVCGDARLUKBF-UHFFFAOYSA-N 380.448 4.143 0 40 GIAB COCc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)cc1 19589104 NBPNJIDEEAFCPQ-VXNXHJTFSA-N 392.543 4.316 0 40 GIAB CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2C1 19715631 WPIIBHSHRYMOHR-HNNXBMFYSA-N 396.466 4.462 0 40 GIAB Cc1nc(C2CCN(CC[C@@H](C)c3ccccc3)CC2)nc2c1CCC(=O)N2C 19739498 DUBZHLSHVJOHKI-QGZVFWFLSA-N 392.547 4.067 0 40 GIAB C[C@H]1CCCN(Cc2ccc(Nc3ccc4nnc(C(F)(F)F)n4n3)cc2)C1 32932635 RHTTWUAQGZPRAQ-ZDUSSCGKSA-N 390.413 4.119 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4nccs4)n3)CC2)c(C)n1 2037834674 BOWBOVGORRNHLB-UHFFFAOYSA-N 382.537 4.186 0 40 GIAB CCN1Cc2ccccc2NC2(CCN(Cc3ccc(F)cc3)CC2)CC1=O 2037985327 FXXVGBMUNUCNGS-UHFFFAOYSA-N 381.495 4.025 0 40 GIAB COc1cc(OC)cc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)c1 4769851 BPIURYNYNBEZPK-UHFFFAOYSA-N 396.516 4.338 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(F)c(F)c2)c1 4854428 ZBCVYIJVKKNIRF-HXUWFJFHSA-N 383.398 4.412 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)OCO4)n2)cc1 9521310 RQCGKUGBKCVHRU-UHFFFAOYSA-N 382.441 4.119 0 40 GIAB Cc1cccc(C)c1NC(=O)Cc1csc(NC(=O)NC2CCCCC2)n1 9785171 NASBOQVVKNULHX-UHFFFAOYSA-N 386.521 4.395 0 40 GIAB Sc1nnc(-c2cc(-c3cccs3)n[nH]2)n1-c1cccc2ncccc12 13570121 ZXYGEWXFWGVFMJ-UHFFFAOYSA-N 376.470 4.223 0 40 GIAB Cc1cc(F)ccc1NC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 16839922 NTRYBWWMDADBIC-UHFFFAOYSA-N 388.398 4.396 0 40 GIAB O=C(NCCc1ccccc1)Nc1ccccc1NC(=O)c1ccccc1F 36709623 AJGDSMWMBIGQCQ-UHFFFAOYSA-N 377.419 4.442 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)NCc3cccs3)n2)c1 36709346 ITYGMXLJWAKPGE-UHFFFAOYSA-N 375.475 4.211 0 40 GIAB O[C@H]1C[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242856 WBELZHJUBHHUIL-MQFRRQCYSA-N 391.490 4.133 0 40 GIAB c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1 20231804 QKHFJHUZUJHDTR-UHFFFAOYSA-N 386.436 4.485 0 40 GIAB aggregator Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(CCc1ccccc1)CO2 20412234 KJWRRHVWLRUZAV-UHFFFAOYSA-N 375.468 4.375 0 40 GIAB CC(C)c1ccc(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1 654379 AJPPFVHEQKIVJW-UHFFFAOYSA-N 396.512 4.368 0 40 GIAB Cc1cc2cc3c(cc2n2c(SCC(=O)c4ccc(F)cc4)nnc12)OCO3 877464 DJWLJDZVEVRTIU-UHFFFAOYSA-N 395.415 4.034 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)cc1 925326 QUGUXRIVOPCXEC-UHFFFAOYSA-N 397.529 4.249 0 40 GIAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCC[C@H]3C)n12 929701 RJICMSGNLLRVHM-MRXNPFEDSA-N 382.533 4.301 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(CC)nc3ccccc23)c1 1332572 GDWWYULDUBFASB-UHFFFAOYSA-N 394.500 4.272 0 40 GIAB CCC(=O)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 1907462 ZUVLBOBAZCDYPC-UHFFFAOYSA-N 384.863 4.159 0 40 GIAB Cc1cccc(NC(NC(=O)c2ccccc2C)(C(F)(F)F)C(F)(F)F)n1 2323056 KGGYOSAXYHYWDH-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB Nn1c(SCc2cccc(Br)c2)nnc1-c1cccc(Cl)c1 2393958 PBZHLKXTMZMOPI-UHFFFAOYSA-N 395.713 4.367 0 40 GIAB CC(C)(C)OC(=O)N1CC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)C1 2527362 HQRLGBJTGDDZBM-UHFFFAOYSA-N 396.466 4.255 0 40 GIAB Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2730812 RVLRIGCUPRTBDZ-ZDUSSCGKSA-N 399.911 4.294 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 3291491 AMHMHQNCLVRZAS-UHFFFAOYSA-N 378.379 4.017 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(ccc3ccccc32)s1 3343679 YJGXNTMARDQTQA-UHFFFAOYSA-N 382.466 4.105 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1Sc1ccccc1 3410368 PFIWRHMWYGOTQV-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCCCC2)cc1 3430226 KKKOWDJTGRAHKC-HSZRJFAPSA-N 391.515 4.062 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(c5ccccc5F)CC4)c23)C1 3453073 AHBSUOXSZUALRO-CQSZACIVSA-N 382.508 4.282 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(=O)oc2cc(C)ccc12 3516476 GZSGHDMVTBFMPL-UHFFFAOYSA-N 385.441 4.095 0 40 GIAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc3ccccc3c2)co1 4251365 RBAXPFPXQRDPDQ-UHFFFAOYSA-N 392.436 4.038 0 40 GIAB CCC(CC)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 4937609 ZXCGKIDKBHDMLO-NSHDSACASA-N 379.551 4.320 0 40 GIAB O=C(O[C@H](C(=O)NC1CCCCC1)c1ccccc1)C1=Cc2ccccc2OC1 4982301 CLGHAQSMBUXYIF-QFIPXVFZSA-N 391.467 4.196 0 40 GIAB CC(C)(C)C(=O)COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 5231515 HKAFYHJPEGDPGO-UHFFFAOYSA-N 387.501 4.024 0 40 GIAB CCSc1nnc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1 5254573 CKCBMXLEBWNBBS-QMMMGPOBSA-N 384.577 4.418 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 5405666 RQFZZJOJYBNPMC-PQCQUMGKSA-N 397.471 4.002 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(C)cc3)=NN12 5477579 AWBLSBZBJMZZPF-NRFANRHFSA-N 391.515 4.359 0 40 GIAB CCOC(=O)[C@@](NC(=O)Nc1ccc(C)cc1)(c1ccccc1)C(F)(F)F 5717497 CQWSFUJIQVUREB-SFHVURJKSA-N 380.366 4.137 0 40 GIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc2ccccc12 5737943 VJWLJOSESGLZII-UHFFFAOYSA-N 387.479 4.478 0 40 GIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NC(C)(C)C)n3C)cc2C1 5776286 HJKZUPNKGGWEGH-LBPRGKRZSA-N 392.594 4.065 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N(C)c1ccccc1 6028855 ZBJGKWMBYDEKAS-ZDUSSCGKSA-N 378.457 4.362 0 40 GIAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc2c(c1)CCC2 6231838 FWRLXVRMKPLFHI-UHFFFAOYSA-N 386.451 4.445 0 40 GIAB CCOc1ccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)cc1 6758863 OWWUSUHBQXHYOV-UHFFFAOYSA-N 391.452 4.074 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(C(=O)c2cccs2)CC1 7130687 SMGPZBNTBQJEKR-UHFFFAOYSA-N 398.406 4.138 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2NC1=O 8014362 OPENIHHROSGURK-OAHLLOKOSA-N 388.423 4.091 0 40 GIAB COc1ccc(-c2nc3ccc(NS(=O)(=O)c4ccccc4)cc3o2)cc1 8586680 AWPVTFSIFFNPGZ-UHFFFAOYSA-N 380.425 4.304 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1 8657461 ACNDIJXNWATFER-NRFANRHFSA-N 398.418 4.255 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)Nc1cccc(F)c1)c1ccc(F)cc1 9131581 FVOSGHYXHMMZHA-OAHLLOKOSA-N 399.422 4.342 0 40 GIAB Cc1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 9903464 XWGVKUHYKAFALS-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccc(F)cc4)nc3C2)cc1OC 10156661 BLGXQRFBZYKAFS-CQSZACIVSA-N 393.418 4.289 0 40 GIAB CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3cccnc3)o2)c2ccccc21 10157743 AZUXOEURBSBZBP-UHFFFAOYSA-N 392.484 4.452 0 40 GIAB Cc1ccc(-c2nc(CNC(=O)c3c(-c4cccc(C)c4)noc3C)no2)cc1 12195303 GUODSBURCZUEKT-UHFFFAOYSA-N 388.427 4.247 0 40 GIAB CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1Cc1ccccc1 12407510 POXQKWQVPWDWAC-UHFFFAOYSA-N 396.512 4.335 0 40 GIAB CCN1C(=O)[C@]2(NCCc3c2c(C)n(-c2ccccc2)c3C)c2cc(C)ccc21 12588821 VICRXRBHONNRQO-VWLOTQADSA-N 385.511 4.158 0 40 GIAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC2(OC(C)=O)OC(C)=O 12657298 LMOAKIHOZGZJJD-YSFYHYPLSA-N 386.488 4.374 0 40 GIAB biogenic CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(F)cc1 14081556 VWJNRRIPMGNXLO-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2OC)cc1 15953631 DQOKXAPRQQEBJF-KIFXHHALSA-N 395.499 4.212 0 40 GIAB biogenic O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(=O)[nH]c2ccccc12 16045489 GZQZFEWHUCARTO-UHFFFAOYSA-N 386.436 4.157 0 40 GIAB O=C(Cc1csc(Nc2ccccc2)n1)NCCc1c[nH]c2ccccc12 16850053 OURYXZRTQDYDLD-UHFFFAOYSA-N 376.485 4.269 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)c(C)cc3C)ccc21 17248123 GOGUTWKEDLZQPD-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB O=C(c1cc([C@@H]2CCCN(Cc3cccc4ccccc34)C2)no1)N1CCCC1 19376377 LBPXTVTZIIIFFX-HXUWFJFHSA-N 389.499 4.443 0 40 GIAB C[C@@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1ccc(F)cc1F 19574269 DOZQBADYTKEQBV-JTQLQIEISA-N 383.320 4.152 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccncc2)C1 19591349 YQBFNCYMPSWXPZ-SANMLTNESA-N 399.538 4.320 0 40 GIAB Cc1nc2ccccc2n1CCCC(=O)Nc1nnc(-c2ccccc2F)s1 19719277 DJXRADHQWLNCBB-UHFFFAOYSA-N 395.463 4.421 0 40 GIAB Oc1c([C@H](c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12 22610046 YMELEISHTHTXSF-SFHVURJKSA-N 394.500 4.134 0 40 GIAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cc2ccccc2oc1=O 25875990 ZWSGCOYUHZKJJH-UHFFFAOYSA-N 399.468 4.482 0 40 GIAB O=C(COc1ccc(F)cc1)NC[C@H](c1ccccc1Cl)N1CCCCC1 27664506 WMJNQBDLMFQVEE-HXUWFJFHSA-N 390.886 4.201 0 40 GIAB O=C(Nc1nc2ccc(F)cc2s1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 27985742 CZWLJTUHKNESLT-JTQLQIEISA-N 389.839 4.080 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)COc3c(C)cccc3C)cs2)cc1 27993834 JCZIBNWYTQMEGH-UHFFFAOYSA-N 396.512 4.173 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3c(Cl)cccc3Cl)cn2)c1 28220729 VWLBSOBSQRIBQG-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)[C@H]1CCCc2ccccc21 29975719 HXGQYNFXXPMENI-SFHVURJKSA-N 396.491 4.439 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(OC(F)(F)F)cc1 32763310 QNJVOPIZZLKBEX-HNNXBMFYSA-N 384.423 4.214 0 40 GIAB CC(=O)OCC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 34326503 SZOCJNYVWVFBFU-ZRFYUPDQSA-N 382.500 4.209 0 40 GIAB CC1(C)C[C@@H](NC(=O)CN2CCC(c3ccccc3)CC2)c2ccccc2O1 35316876 HAANKIUDSCFIPL-OAQYLSRUSA-N 378.516 4.285 0 40 GIAB Cc1cc(C(=O)Nc2cccnc2Cl)c2c(C)nn(Cc3ccccc3)c2n1 36616274 VQWUMFWJHDVFEC-UHFFFAOYSA-N 391.862 4.397 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCCOc1ccccc1 39481704 DISPODDTQAIPEG-QFIPXVFZSA-N 389.451 4.170 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1OC 39757923 IVAAAMHLQZYCMO-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](C)N[C@@H](C)c1ccc(Br)cc1 40002595 SMRRDNWVGJSIGV-UONOGXRCSA-N 391.309 4.444 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1OC(F)(F)F 40012278 DSFNUMFSLVFDRH-QGZVFWFLSA-N 390.361 4.488 0 40 GIAB C[C@@H](Nc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1 40158457 PHDQTAVFKAGFOA-OAHLLOKOSA-N 377.469 4.421 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cccc(OC)c2)CC(O)=N3)cc1 40309703 LVNAYVGNNFZPLS-QGZVFWFLSA-N 392.411 4.316 0 40 GIAB biogenic C[C@@H](NC(=O)N(C)Cc1csc2ccccc12)c1ccc2c(c1)NC(=O)CO2 46975549 ZWIQEMMJRNMOSW-CYBMUJFWSA-N 395.484 4.135 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)N(Cc3ccccn3)C(C)C)c12 48286192 KTCYFBJOZQSSMD-UHFFFAOYSA-N 376.416 4.237 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(I)cc2)c(C)c1 51355896 LAWUCZKDOUMEFD-UHFFFAOYSA-N 382.201 4.252 0 40 GIAB Cc1ncsc1C(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 55404405 WMAMBZHHSJNYSM-KRWDZBQOSA-N 380.448 4.112 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1cccc(F)c1 57322846 GOHNKTWPKQYYAP-MRXNPFEDSA-N 391.446 4.367 0 40 GIAB Cc1cccc(C)c1OCCC(=O)N[C@H](C)c1cnn(-c2ccccc2)c1C 58166072 CBCAKMSZCKYMHN-GOSISDBHSA-N 377.488 4.444 0 40 GIAB Cc1ccc(-c2nc3c4ccccc4n(Cc4ccc(F)cc4)c(=O)n3n2)cc1 64977848 YDTVZOPSRVIXKZ-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB Fc1ccc(N2CC[C@@H](CNCc3csc(-c4ccco4)n3)C2)cc1F 69068721 GPWBAWBDXKNLEM-ZDUSSCGKSA-N 375.444 4.297 0 40 GIAB Cc1csc([C@H]2CCCCN2[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)n1 69581037 ABPZQFVMOYCLKL-GOEBONIOSA-N 395.536 4.251 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1OCC 72331223 NOYITHQRAVXTKA-UHFFFAOYSA-N 382.504 4.063 0 40 GIAB Cc1cc(-c2cnc3cc(C)nn3c2[C@H]2CCCN(Cc3ccccc3)C2)on1 72342824 SPNAPAYKTSFRQG-IBGZPJMESA-N 387.487 4.381 0 40 GIAB Nc1ccc2c(c1)C=NCCN2C(=O)c1cccc2c(Br)cccc12 73642322 IQZMIDBGORIZOZ-UHFFFAOYSA-N 394.272 4.264 0 40 GIAB O=C(Nc1ccc(F)cc1F)NC1(c2nc(-c3cccnc3)no2)CCCCC1 77197478 JQCOGZKBWHWKPK-UHFFFAOYSA-N 399.401 4.391 0 40 GIAB COc1ccc(C(C)(C)C(=O)N[C@H](c2ccccc2)c2ccco2)cc1OC 79100707 UTLYSGBRXQBAJG-OAQYLSRUSA-N 379.456 4.480 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3cccc(OC(F)F)c3)cc2F)n1 95364842 NIGLZVHKCRNNKE-UHFFFAOYSA-N 375.350 4.482 0 40 GIAB O=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)[C@@H]1C[C@@H]1c1ccccc1Cl 95962179 AXJZNQPRYPETOV-ZIAGYGMSSA-N 381.819 4.201 0 40 GIAB O=C(CC[C@@H]1CCCCO1)NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011863 OZSKBEHZLXGRJK-VXKWHMMOSA-N 392.499 4.312 0 40 GIAB Cc1cc(N2CCOCC2)ccc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C 101910249 NOIGTULNGUCVMD-SLFFLAALSA-N 383.536 4.286 0 40 GIAB COC(=O)Cc1ccc(-c2ccc(C(=O)C(C)(C)Br)cc2)cc1 212419301 KIXKEZHRJYTPDJ-UHFFFAOYSA-N 375.262 4.425 0 40 GIAB CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 217480474 UNNDBXORVSFYOL-CABCVRRESA-N 390.505 4.025 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCCc1ccc(OC)c(OC)c1 219366918 RPRYPOCPTWNZOM-LJQANCHMSA-N 385.504 4.227 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 222625491 BRZNPFMPZOTBRS-OFNKIYASSA-N 394.559 4.302 0 40 GIAB Cc1ccccc1CS(=O)(=O)N(C)Cc1nc(-c2ccc(C(C)C)cc2)no1 223625180 AMAHQQSKMCVSPJ-UHFFFAOYSA-N 399.516 4.130 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccccc2F)CC1 223794030 MNXCIKLTVLPLCW-UHFFFAOYSA-N 398.522 4.356 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)c1 224133460 KEOZVKZZTDRVSJ-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCCSc1nnc(NC(=O)C2CCN(Cc3ccccc3F)CC2)s1 224538854 KWIJNTUOJVIWCK-UHFFFAOYSA-N 394.541 4.030 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224884612 PRFDKXBRTYUCEB-OALUTQOASA-N 398.919 4.439 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccccc2)c2cccnc12 225292020 JOHCCJDBYIXSMI-UHFFFAOYSA-N 383.542 4.463 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCSCc2ccco2)c1 225594539 AOLIIMQSPPEHGD-UHFFFAOYSA-N 392.546 4.375 0 40 GIAB CCOC(=O)c1cc(Cl)c(OC(=O)c2ccc(OC)cc2)c(OCC)c1 226307336 TWFGKUDTWGCTBJ-UHFFFAOYSA-N 378.808 4.143 0 40 GIAB O=C(O)c1ccc(-c2ccc(Cl)c(NS(=O)(=O)c3ccccc3)c2)o1 226353211 FGQGLZWNXDQCIB-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB CCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3SC[C@H](CC)N31)OCO2 260766052 IURPESXPDIBJPM-QTJFZDIUSA-N 397.500 4.188 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccoc5)C4)nn3c2)c1 306133483 MMZCVNMIPRQYMZ-FQEVSTJZSA-N 388.471 4.378 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)COc1ccc(C(C)(C)C)cc1 408713892 CBMPLVCROVQPKQ-UHFFFAOYSA-N 379.460 4.072 0 40 GIAB COc1ccc(NCc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1 409119091 VTEYFIMKZCRLSO-UHFFFAOYSA-N 383.469 4.383 0 40 GIAB Cc1cc(C(F)(F)F)ccc1CNC(=O)c1ccc2c(c1)NC(=O)C2(C)C 505097360 BYZMZLNAUKSWQD-UHFFFAOYSA-N 376.378 4.174 0 40 GIAB O=C1CCCCN1c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1 515545867 CHRWLTACSPCNJP-UHFFFAOYSA-N 384.443 4.076 0 40 GIAB O=C(N[C@H](c1ccccc1)c1nccs1)c1cc(O)nc2ccc(F)cc12 523109138 VXLXAVMCKOHOMT-GOSISDBHSA-N 379.416 4.055 0 40 GIAB O=C1CC[C@H](c2cccc(NC(=O)N3CCCn4c(cc5ccccc54)C3)c2)N1 557158687 VZEAXFGHYHCNGM-HXUWFJFHSA-N 388.471 4.030 0 40 GIAB CCn1c(CN2CCC(Cc3ccccc3F)CC2)nc2cc(C(=O)O)ccc21 565106495 KWHSAUIOOOSUPV-UHFFFAOYSA-N 395.478 4.348 0 40 GIAB COc1cc(-c2nnc(SCc3ccc(F)cc3)o2)cc(OC)c1OC 929527 UBYUDGBUSVIHSL-UHFFFAOYSA-N 376.409 4.194 0 40 GIAB O=C1CS[C@]2(C(=O)Nc3ccccc32)N1c1ccc2c(c1)oc1ccccc12 1100481 LPUCSMVZEOCUNH-JOCHJYFZSA-N 386.432 4.471 0 40 GIAB O=C(CNC(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1 1604024 CKORFFGTYWIWLM-UHFFFAOYSA-N 375.424 4.246 0 40 GIAB CCCC[C@H](CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2734079 OULGANJPVPUUDC-ZDUSSCGKSA-N 381.523 4.099 0 40 GIAB O=C(Nc1ccc(Cl)cn1)c1ccn(COc2cccc(C(F)(F)F)c2)n1 2795684 LCQDSHPSERKWLX-UHFFFAOYSA-N 396.756 4.239 0 40 GIAB COc1cc(SC)ccc1C(=O)OCC(=O)c1ccc(Br)cc1 3237763 KWYHSTXNCRZYLO-UHFFFAOYSA-N 395.274 4.219 0 40 GIAB CC(=O)c1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1 3347309 MBONNUKUFJHNNB-JOCHJYFZSA-N 386.451 4.389 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)c1 3385115 VGJUYZMDPLHEPF-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB COc1cc(CN(C)CC(=O)Nc2ccccc2C(C)C)ccc1OC(F)F 3540954 DNDVNBXGIPSLRK-UHFFFAOYSA-N 392.446 4.491 0 40 GIAB Cc1cc(NC(=O)CS[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)no1 4108942 MKQOTFQZTDWJGC-OAQYLSRUSA-N 393.468 4.010 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)cc1C 4224485 YXDKVPVMDQVUHS-UHFFFAOYSA-N 393.468 4.217 0 40 GIAB Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(F)cc3)s2)c1 4338416 PDLYYJBOEGSOTL-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1cccc(Cl)c1 4356595 DJISNMGVRDGQSB-UHFFFAOYSA-N 399.859 4.257 0 40 GIAB CCOc1ccccc1NC(=O)CCCc1nc(-c2cccc(OC)c2)no1 4433205 PJAYIXHXPHVHSQ-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@H](C)CCc1ccccc1 4548539 JLHBIPRIEQIQGY-CABCVRRESA-N 399.491 4.494 0 40 GIAB COc1cc2nc(SCc3ccc(F)cc3)n3nc(C)nc3c2cc1OC 5005770 BNNFPIFCWOUVMQ-UHFFFAOYSA-N 384.436 4.035 0 40 GIAB C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1 5037083 ONKKQDIWBGDNAI-CYBMUJFWSA-N 391.452 4.475 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 5443276 DYFWFLRLKBGYQV-UHFFFAOYSA-N 386.517 4.021 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(F)cccc2Cl)c1C 5872483 KONMKAPMYVZWMV-NSHDSACASA-N 395.814 4.029 0 40 GIAB Cc1nnc(CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)o1 6365478 IDEIYEVCAIFABR-UHFFFAOYSA-N 392.488 4.436 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccc(F)cc2Cl)CC1 6558634 PPVWAMAIGOAYSA-UHFFFAOYSA-N 375.827 4.245 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(C)c1 6600316 LHIAXCYAUBLBBU-UHFFFAOYSA-N 379.378 4.355 0 40 GIAB CCN(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc2ccccc2c1 6891295 XGPUAECOMCHIEN-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2cccc(Cl)c2)cc1 6975811 GSGSZDPEOKKEPZ-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(F)c(F)c1 6994708 JTLVPZDYSJKQAA-UHFFFAOYSA-N 380.803 4.201 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccc2c(c1)CCC2 7524273 JRKCOGRGAOBQRR-UHFFFAOYSA-N 391.298 4.122 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(C2CC2)n1C1CC1 7550924 HEWNYSJXNVBILQ-UHFFFAOYSA-N 396.969 4.346 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1 8157162 MRDFMMDJWABTKI-OAHLLOKOSA-N 392.528 4.243 0 40 GIAB O=C(Nc1ccccc1SCc1ccccc1)c1cccc(-n2cnnn2)c1 8329161 JNVCJSHNCISMNY-UHFFFAOYSA-N 387.468 4.207 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cc(C)ccc1C 8417669 YXPYTYVMSJGCIU-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(CC)cc2)cc1 8917197 KYDZTNFSAMDGJZ-AWEZNQCLSA-N 381.432 4.104 0 40 GIAB Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccncc2)c1C 9457910 JMFZAOOUGUVQMS-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1cc(C(=O)NC(C(C)C)C(C)C)ccc1NS(=O)(=O)c1ccccc1 10314304 MJWZZUBWCCVDEB-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB COc1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1OC 11524036 ZSCJKHLIZPTDTA-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)C(=O)c1ccccc1-3)CC2 11660749 WSTCGLNGWAZYHL-UHFFFAOYSA-N 399.446 4.114 0 40 GIAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)NCCc1ccc(Cl)cc1 12508045 QWQUUNXUSGEGAI-UHFFFAOYSA-N 380.300 4.321 0 40 GIAB COc1ccc(Cl)cc1C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1 12546470 BDBZTWUYHIDWAW-INIZCTEOSA-N 389.908 4.449 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 12776896 JXZUBSLMRRRBOO-UHFFFAOYSA-N 384.524 4.322 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)c1 12866368 AGIUSECYSQTGDG-IBGZPJMESA-N 389.499 4.123 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1 13001429 LSNUSDRDKWRYKW-OVCLIPMQSA-N 383.444 4.069 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@H](CC)Sc2ncnc3nc[nH]c23)cc1 13572691 VMQMCQRSSLQDPG-OAHLLOKOSA-N 385.493 4.041 0 40 GIAB COC(=O)C[C@@H](NC(=O)CCCOc1cccc(C)c1)c1ccccc1Cl 14017044 LFIFEFHHSLFBAP-LJQANCHMSA-N 389.879 4.228 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NC12CC3CC(CC(C3)C1)C2 14189766 JAANMFJYEIWLEY-UHFFFAOYSA-N 375.896 4.129 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1ccc(C(C)(C)C)cc1 14246819 SUMPRGSUZOYGJN-UHFFFAOYSA-N 383.488 4.233 0 40 GIAB Cc1cc(C(=O)Nc2ccc(N3CCCCCC3)cc2)c2c(C)nn(C)c2n1 14900087 CJQLEHYWNUQXLG-UHFFFAOYSA-N 377.492 4.218 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c3ccccc3n2)o1 15567156 XTPQXFHEKRVTPO-UHFFFAOYSA-N 384.395 4.225 0 40 GIAB CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CC(=O)c1ccccc1 16740596 DHOFRGBLBAEZHV-UHFFFAOYSA-N 377.488 4.014 0 40 GIAB O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1ccc(Cl)cc1 17149818 GQBKKZQMGWAQBO-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB COc1ccc2nc(SC[C@@H](O)c3ccc(Br)cc3)[nH]c2c1 17945374 MVOWZAIZESFEDS-OAHLLOKOSA-N 379.279 4.160 0 40 GIAB C[C@H](NC(=O)[C@@H](c1ccccc1)C1CCCCC1)c1nc(-c2ccncc2)n[nH]1 19458030 WDCBYMXYOZXSBE-JXFKEZNVSA-N 389.503 4.408 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccccc1 20151468 IXHCMSWWDKYLAW-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB O=c1c(-c2nc(-c3cccc(Br)c3)no2)c[nH]c2ccc(F)cc12 20717168 POWJIVGBMFXUGE-UHFFFAOYSA-N 386.180 4.147 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c(OC)c1 21595937 MWMIBLRIFDDQQV-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c3cccnc3)c(=O)[nH]c12 21596533 WLXDYRXOLMHWBW-UHFFFAOYSA-N 383.451 4.074 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5cccc(OC)c5)c4ncn3n2)cc1 21801282 KNYIJKRSVFUJBW-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB C[C@@H]1CCc2c(sc3nc(CCC(=O)NCCC4=CCCCC4)[nH]c(=O)c23)C1 21882415 YACMPKNRSMUTEF-CQSZACIVSA-N 399.560 4.049 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22853955 AHCGVMQAMMKOBS-RVKKMQEKSA-N 384.549 4.435 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 23080124 HQVYUPZVGVNQDK-UHFFFAOYSA-N 397.431 4.016 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 26556216 YZWDTPSFPOPNQD-AHQMPEJBSA-N 385.529 4.278 0 40 GIAB O=[S@@](CCOc1ccc(Cl)cc1)Cc1nc(-c2ccccc2Cl)no1 32801076 BOPDEPYJALAVDM-RUZDIDTESA-N 397.283 4.371 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c(OC)c1 34799582 IVXZFRCWVYTUAF-XMSQKQJNSA-N 396.531 4.335 0 40 GIAB CCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1 36620470 NZVJIFSQRKEPSP-SFHVURJKSA-N 392.908 4.214 0 40 GIAB COc1ccc(CC(=O)N2CCc3nc(-c4ccccc4F)sc3C2)cc1 36752103 CCJBXBGWTSWBDE-UHFFFAOYSA-N 382.460 4.085 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)N2CCC[C@@H](C(F)(F)F)C2)no1 40051483 SFMINXLCLOHORM-GFCCVEGCSA-N 385.411 4.085 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2ccccc2OC(F)(F)F)cc1 40104286 LFSZYSJFRRPUQZ-UHFFFAOYSA-N 384.354 4.137 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 44911457 IUYYFNOEDPVUPM-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(-c3nc4ccccc4s3)cc2C)C1 45886969 GARFYKSKUAHFGA-HNNXBMFYSA-N 380.469 4.188 0 40 GIAB O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccnc1N1CCCC1 46038360 LXNALZWGZPJUNU-UHFFFAOYSA-N 382.464 4.121 0 40 GIAB C[C@H](CNC(=O)c1ccc(Oc2ccccc2)nc1)N1CCc2sccc2C1 48262108 WFDPYWVBZJRPKN-MRXNPFEDSA-N 393.512 4.112 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 48344140 IRRQLMSECULTED-GOSISDBHSA-N 377.481 4.137 0 40 GIAB CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)Cc1cccc(Cl)c1Cl 58160250 BBMKKXBGPLFWFH-UHFFFAOYSA-N 394.327 4.412 0 40 GIAB Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1ccc(C(F)(F)F)cn1 58391625 OGPWRCOPZSRCGN-LBPRGKRZSA-N 386.377 4.186 0 40 GIAB COc1ccc2c(c1)CCc1cc(C(=O)Nc3cccnc3N(C)C)sc1-2 83854171 DKVGRHWMRLPGOD-UHFFFAOYSA-N 379.485 4.236 0 40 GIAB O=C(c1ccc(Cl)c(F)c1)c1ccccc1CN1CCC2(CC1)OCCO2 85651582 UZNWWABRUKXJBP-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB Cc1cc(-c2nnc3sc(-c4cc(C(F)(F)F)ccc4Cl)nn23)n(C)n1 95476546 RGCULOWLHGUHHT-UHFFFAOYSA-N 398.801 4.234 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3cccs3)CC2)c2ccccc21)NC1CC1 96052969 GWRFNXXVIRTLJE-QGZVFWFLSA-N 380.557 4.438 0 40 GIAB O=C(NCc1cccnc1)c1ccn(-c2ccc3ccc(-c4ccccc4)cn23)n1 96155321 IDAJYWJWSRYFGF-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cccc(C)c1)C2 100425909 LFDKMXCGONCEHI-FGZHOGPDSA-N 378.516 4.319 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 102660188 PDHWRSYNYBHHKB-YCRPNKLZSA-N 390.418 4.491 0 40 GIAB Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1C 103715671 BSGXMRDOEXAXPB-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N3CCS[C@@H](c4ccco4)CC3)c2O1 207004007 ARSPFIFOEFIRJK-GOSISDBHSA-N 387.501 4.079 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccncc2)C(=O)O)o1 213373043 JQFHNBXDNGBTPG-ZSOIEALJSA-N 389.820 4.011 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219295375 RITPATXEJSDZSO-DNVCBOLYSA-N 383.488 4.444 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222577050 URJXNLZKVXVIKL-YMRXKLBXSA-N 389.908 4.429 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC 223406198 ALRKWWLNCFIFQA-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)NCc1cccc(Oc2ccccc2)c1 223753258 XYEVGPCRJDINOY-UHFFFAOYSA-N 387.432 4.105 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224313515 UPENVSKCWKIRJR-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@H](CC(C)C)c2ccccc2)ccc1Cl 225063505 ROFFCHCRPXACRP-GOSISDBHSA-N 395.908 4.192 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc2cc(OC)ccc2c1)c1ccc(OC)cc1 225315096 XXUCPOZDTKUUEU-NRFANRHFSA-N 385.485 4.287 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225585883 FSOFJIKGWKQQIF-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2)c1C 225597871 FJRGTQBLHCDBSQ-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB COc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C 225877382 SAOQFBCGQFWBTK-UHFFFAOYSA-N 395.286 4.392 0 40 GIAB Nc1nnc(/C=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)o1 226338145 JJQWRXODBGHZIS-FNORWQNLSA-N 390.212 4.303 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1cnc(O[C@@H]2CCOC2)c(Cl)c1 245180731 ZIGXVYZHRYVNRK-SNVBAGLBSA-N 387.650 4.462 0 40 GIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(Cl)c2)c(F)c1F 408627143 KTBYFLNOHHUCKI-UHFFFAOYSA-N 392.761 4.032 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@@H](c2ccn(C)n2)C1 575616981 URTYIRDQUZMBJV-CQSZACIVSA-N 384.867 4.057 0 40 GIAB O=C(NCCCN1CCCC1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 644005269 NTNBHZDFEKZZGW-NRFANRHFSA-N 390.531 4.085 0 40 GIAB CC(C)c1ccc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)CO3)cc1 1204167433 NNTKPAUEFUHPEX-UHFFFAOYSA-N 378.516 4.208 0 40 GIAB COc1cccc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)c1 1775968080 NUUVBRHHLNTDPK-UHFFFAOYSA-N 394.393 4.040 0 40 GIAB O=C(CNc1cccc(Cl)c1F)Nc1ccc(Br)cc1F 11623854 BGCWJQQLLUDICQ-UHFFFAOYSA-N 375.600 4.431 0 40 GIAB CCn1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O 8129342 NVMRXZUJNHMAMD-UHFFFAOYSA-N 395.768 4.341 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCC[C@@H]2c2ccsc2)cc1)[C@H]1CCCO1 46004623 XNAUHNATSAOUIH-QZTJIDSGSA-N 385.489 4.235 0 40 GIAB CCN1CCN(c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2C)CC1 16725200 KVVKZIKCGZBZFT-UHFFFAOYSA-N 389.902 4.111 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)Cc1csc(-c3cccc(F)c3)n1)OCO2 32675382 GEBQJFATGVZSAQ-UHFFFAOYSA-N 398.415 4.062 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl 3482153 TXJJTAHEMTZWLL-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)ccc1F 32754678 GIOXGEJIYGOLKW-UHFFFAOYSA-N 395.361 4.235 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1 6053924 PCXYFGWIXFYISR-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CC[C@@H](CNC(=O)c1cc2c(OC)cc(OC)c(OC)c2[nH]1)c1ccccc1 32804926 MDOBGWJPITUELF-AWEZNQCLSA-N 382.460 4.117 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)cc1 7360859 MYYHNYJPDXVKRD-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB Cc1ccc(C(=O)NCCC2=CCCCC2)cc1NS(=O)(=O)c1ccccc1 10331861 QAXOJWXWMNFPDC-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB COc1ccc(CN(C(=O)Nc2ccccc2)c2nnc3n2CCCCC3)cc1 8474592 DWIRLLYXOUQXQH-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)OCc2nc3ccccc3nc2C)cc1 32910706 ZNPNDZYUPFCNII-UHFFFAOYSA-N 378.428 4.043 0 40 GIAB Brc1cccc2c(NC[C@H](c3ccco3)N3CCCC3)ncnc12 32937626 HIPFZAFZAJWNSI-OAHLLOKOSA-N 387.281 4.234 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 9063001 AMLJCMGYYWCFFF-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB Cc1c(C(=O)OC(C)C)sc2ncn(Cc3ccc(Cl)cc3)c(=O)c12 646385 OBZNDYCGZDVISI-UHFFFAOYSA-N 376.865 4.033 0 40 GIAB Cc1cccc(-c2nc(-c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)cs2)c1 8297533 FKKAUAZYMHVFRR-CQSZACIVSA-N 384.526 4.496 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1C 102624728 ARDJKSVADWQDFE-NHCUHLMSSA-N 389.451 4.021 0 40 GIAB COC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 105819587 FSDTYGYJNDICNY-BSHRGCEOSA-N 377.396 4.033 0 40 GIAB CC(=O)c1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1 24927449 DTQIWDHGRBBTSJ-UHFFFAOYSA-N 380.473 4.148 0 40 GIAB CN1CC[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@H]1c1ccc(Cl)cc1 107541949 IJHLXQBYWPNKRV-IEBWSBKVSA-N 381.278 4.237 0 40 GIAB O[C@@H]1C[C@@H](c2ccc(F)cc2)N(c2nc(-c3cccnc3)nc3ccccc23)C1 108135765 BGVHIEZIZNMWIE-NQIIRXRSSA-N 386.430 4.143 0 40 GIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(F)cc1 57557637 ALKGKWKXDBPOKX-UHFFFAOYSA-N 389.474 4.400 0 40 GIAB CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O 2062821 NTLBYAHZWMJTST-UHFFFAOYSA-N 381.428 4.233 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1 3219596 LNGXNXDHOPKVDK-AWEZNQCLSA-N 391.920 4.356 0 40 GIAB COc1ccc(C)cc1C(=O)CCC(=O)OCC(=O)c1c(C)[nH]c2ccccc12 36185813 FRZFNOUWBKAJQG-UHFFFAOYSA-N 393.439 4.182 0 40 GIAB Cc1ccc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2c1 2278373 CUWNBJHAJRHGGP-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB CC1(C)CC(NC(=O)COc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1 10558209 WZVUKSAMQKOHQP-UHFFFAOYSA-N 381.520 4.234 0 40 GIAB OC1=Nc2c(ncn2-c2ccc(Br)cc2)[C@@H](c2ccc(O)cc2)C1 36357135 BOFYFHSSIYALHU-OAHLLOKOSA-N 384.233 4.464 0 40 GIAB CCCSc1nc(SCC(N)=O)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2359104 ITUNLIIEFGDDAC-KRWDZBQOSA-N 397.591 4.012 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(O)CC2)c(C)c1 12758892 AIQNKOJLUKHVQM-UHFFFAOYSA-N 389.499 4.189 0 40 GIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)Nc2ccccc2)CC1 17062229 MURZFKAXNKECEX-UHFFFAOYSA-N 395.547 4.263 0 40 GIAB Cc1ccc(Sc2ccc(NC(=O)C3CCN(C(N)=O)CC3)cc2)c(C)c1 12804243 XRUJZGACEYPWQV-UHFFFAOYSA-N 383.517 4.184 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2ccc(Br)c(C)c2)c1OC 3562234 SQOZZNJSBWYULA-JXMROGBWSA-N 376.250 4.427 0 40 GIAB Cc1cc(C)cc(CSCC(=O)Nc2ccccc2C(=O)N2CCCC2)c1 409026076 FMYQVRQXSYAOPG-UHFFFAOYSA-N 382.529 4.411 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@@H](c1ccc(F)cc1)CC2=O)c1ccccc1Cl 5215644 AHCIQEANNVLNHM-CYBMUJFWSA-N 395.821 4.434 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944506 KHLISAJRVHCJKV-LBPRGKRZSA-N 392.912 4.087 0 40 GIAB Cc1csc(CCCCNC(=O)C2(c3ccc(Br)cc3)CC2)n1 65553995 BBYKCZKNUKKJPO-UHFFFAOYSA-N 393.350 4.385 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)N[C@H](C)c1ccccc1NS(C)(=O)=O 65585978 XBPYPIFIJOVSOP-OAHLLOKOSA-N 389.521 4.373 0 40 GIAB C[C@@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCc2ccccc21 6461050 APTNPRTZEWVEAT-QGZVFWFLSA-N 386.451 4.296 0 40 GIAB O=c1[nH]c(/C=C/c2ccc(C(F)(F)F)cc2)nc2c1cnn2-c1ccccc1 6551894 UHMZONGGCZXRQN-DHZHZOJOSA-N 382.345 4.298 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1 8718125 HZIYRBARCDAVND-BURLSREDSA-N 380.532 4.120 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)ccc3o2)sc2c1CCCC2 6811403 MYCMUYROCRVXLS-UHFFFAOYSA-N 397.452 4.081 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)NCc1ccc2c(c1)OCO2 5971847 IQKVDYFMSATYCL-ZDUSSCGKSA-N 398.509 4.336 0 40 GIAB O=C(COc1ccc(F)c(F)c1)N[C@H](c1ccc(F)cc1)c1cccs1 7401589 BCXKVCFPNOTMKB-LJQANCHMSA-N 377.387 4.450 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CC[C@@H]1NC(=O)N([C@@H](C)c2ccccc2)C1=O 8991146 UIHQDXWXUUIGOY-YOEHRIQHSA-N 399.878 4.049 0 40 GIAB O=C(c1cc(F)c(F)c(F)c1F)N(Cc1cccc(F)c1)C[C@H]1CCCO1 84372498 WAIWRATXBIAPMD-CYBMUJFWSA-N 385.332 4.204 0 40 GIAB CC(C)(C)OC(=O)NC1CCC(N2CC[C@H](COCc3ccccc3)C2)CC1 95457123 OUVAOLDTBLTQPQ-MWXLCCTBSA-N 388.552 4.361 0 40 GIAB C[C@H](CNC(=O)c1cc(F)cc(C(F)(F)F)c1)c1nc(-c2ccccc2)no1 535541416 BBHSTSFVGUXKMV-LLVKDONJSA-N 393.340 4.428 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cc(C4CC4)nn3C)c12 36613700 YBEFHZOWEVIZCJ-UHFFFAOYSA-N 391.406 4.201 0 40 GIAB COc1cc(C(=O)Nc2ccc(OC(C)C)c3ncccc23)cc(OC)c1OC 32593502 UTJGYPPLNGQJIY-UHFFFAOYSA-N 396.443 4.300 0 40 GIAB CCCN(C(=O)CN(C)Cc1cnn(Cc2ccccc2)c1)C1=CCCCC1 32843158 WYFAVKHJDCYCCA-UHFFFAOYSA-N 380.536 4.060 0 40 GIAB Cc1cc(-c2cnc(NCCCn3ccnc3C)nc2-c2cccs2)on1 72337499 XWOKTWGVRASORC-UHFFFAOYSA-N 380.477 4.176 0 40 GIAB CCc1ccc(OCC(=O)NCCSc2ccccc2)c(Br)c1 218859626 ZLXQJMYAGGNNAC-UHFFFAOYSA-N 394.334 4.299 0 40 GIAB O=C(Nc1nccs1)c1cccc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72357450 FZFUYFUCAJASFS-INIZCTEOSA-N 398.532 4.077 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558298 VUCNPZZMVJGGRX-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 49510917 FEYGHXVIKQSRBO-BQYQJAHWSA-N 378.453 4.192 0 40 GIAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225518036 MMMFLOXMUYOUAK-IBGZPJMESA-N 398.572 4.419 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1 223755532 YEXDAJDECYSEQZ-LEWJYISDSA-N 392.528 4.223 0 40 GIAB Cc1cc(C(F)(F)F)nc(CCNC(=O)Nc2ccc(C(C)(C)C)cc2)n1 77101125 CIDAZAPHMZRDIV-UHFFFAOYSA-N 380.414 4.466 0 40 GIAB Cc1ccc(CNC(=O)c2c3c(-c4ccccc4)ncnc3n3ccccc23)o1 96146671 MZNOKSGDLCJWRY-UHFFFAOYSA-N 382.423 4.381 0 40 GIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 95474684 JTMNIWXGLVVASZ-MRXNPFEDSA-N 379.287 4.217 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CCC2)c1)c1cccc(C(F)F)c1F 527883700 SLMCHDTYUQUFPJ-UHFFFAOYSA-N 376.378 4.432 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc(C2CCN(C(=O)c3cccc(F)c3)CC2)n1 257298053 RJXYLJCXYDDJNS-UHFFFAOYSA-N 394.450 4.216 0 40 GIAB Cc1noc(C)c1-c1cncc([C@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257249471 JINPGABMMGWBDS-QGZVFWFLSA-N 384.386 4.004 0 40 GIAB CN(C)Cc1cccc(-c2cccnc2C(=O)NCc2ccccc2Cl)c1 257309267 UAHHBSSBTHRDJH-UHFFFAOYSA-N 379.891 4.394 0 40 GIAB Cc1cc(OCc2cccc(Cl)c2)ccc1NC(=O)N(C)Cc1cn(C)nn1 585100512 ZSRSAVUOMOUVOF-UHFFFAOYSA-N 399.882 4.020 0 40 GIAB CC[C@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3cnn(CC4CC4)c3)ccc21 585105760 JIDGUYPDDRMDLP-KRWDZBQOSA-N 393.531 4.401 0 40 GIAB CCc1ccc([C@@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1 57289780 HCRMOKNXMBJLRX-JOCHJYFZSA-N 394.496 4.357 0 40 GIAB O=C(Nc1cc(Br)cc(Cl)c1O)c1cnn(-c2ccccc2)c1 89857575 NTXXUPLDPZENHK-UHFFFAOYSA-N 392.640 4.246 0 40 GIAB CCCC[C@H](O)CN(CCO)CCCc1ccc(COc2ccccc2)cc1 95101097 HABYVBAVUIMNTN-QHCPKHFHSA-N 385.548 4.044 0 40 GIAB CSc1ncc(C(=O)Nc2nc(-c3c[nH]c4cc(C)ccc34)cs2)cn1 12193719 OFNYBVGYJRQLMT-UHFFFAOYSA-N 381.486 4.364 0 40 GIAB O=C(Nc1nc(-c2ccccc2F)cs1)c1ccccc1Cn1ccnc1 19349809 HVFMKYPAPZHYGZ-UHFFFAOYSA-N 378.432 4.446 0 40 GIAB COc1cccc(-c2ccc([C@H]3CN(Cc4ccc(F)cc4)CCO3)nc2)c1 19692571 CVQQVYHHQQMYCS-HSZRJFAPSA-N 378.447 4.470 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1ccc2c(c1)ncn2C1CC1 19714326 SYQPQDZCBFWXHT-UHFFFAOYSA-N 375.407 4.007 0 40 GIAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)O)[nH]1 7342547 VBDZEUWIRGVWNE-BOPFTXTBSA-N 399.447 4.303 0 40 GIAB CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)C2(c3cc(C)cc(C)c3)CC2)cc1 501899449 OONUJOFSURUIFP-QGZVFWFLSA-N 385.529 4.006 0 40 GIAB CO[C@H](C(=O)Nc1ccc(Cl)cc1Nc1ccc(F)cc1)[C@H]1CCOC1 614952729 JYVIWYPDOTXFMN-SGTLLEGYSA-N 378.831 4.213 0 40 GIAB COCC(=O)N1CCCCCCCCN(Cc2cccnc2)Cc2ccccc21 618017990 RRLVZYARDPWRES-UHFFFAOYSA-N 395.547 4.417 0 40 GIAB Cc1scc(C(=O)N2CCC[C@@H](c3nc4ccccc4cc3C(N)=O)C2)c1C 12752903 PVKKNXRNBZNNJE-MRXNPFEDSA-N 393.512 4.032 0 40 GIAB Cc1ccc(NC(=O)Cc2cc(O)nc(SCc3ccccc3F)n2)cc1C 23243176 FQUPYOYREKHMCS-UHFFFAOYSA-N 397.475 4.412 0 40 GIAB COCCCn1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O 26098984 JEKWBZLEHNQMAV-UHFFFAOYSA-N 384.501 4.042 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(C)c1 1327243 TUKAOSWIFISRQR-UHFFFAOYSA-N 383.517 4.056 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)c1 4176151 OCVNQCYUMFYAOB-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB Cc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c(C)c1 4853105 IMCRDHSTTCDXBT-UHFFFAOYSA-N 397.475 4.028 0 40 GIAB CCN(CC)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(C)c1 5087731 JWAYVFHUNYTJGD-SFHVURJKSA-N 394.519 4.077 0 40 GIAB O=C(Cn1cc(-c2nnc(-c3ccccc3)o2)c2ccccc21)NC1CCCC1 11695950 CTMGDUMVXXGPHE-UHFFFAOYSA-N 386.455 4.417 0 40 GIAB Cc1ccccc1S(=O)(=O)c1c(C(=O)N2CCCCC2)cnc2ccccc12 33249397 QDPMUCHJROOGMP-UHFFFAOYSA-N 394.496 4.002 0 40 GIAB COC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 4061642 CDDFNVBHXGFQMJ-GFCCVEGCSA-N 396.447 4.208 0 40 GIAB CCCCc1nnc(SCCCOc2c(C=O)cccc2OC)n1CC 8731780 FCNXULIFUIWXFD-UHFFFAOYSA-N 377.510 4.023 0 40 GIAB CC(C)[C@H](NCc1ccccc1F)c1cc(O)n2nc(-c3ccccn3)cc2n1 19445478 BHASUMGVRMSLDF-QFIPXVFZSA-N 391.450 4.123 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1)c1ccco1 10429600 SELLGRSDKSLRKV-UHFFFAOYSA-N 375.428 4.384 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(C)c3c2C(=O)C[C@@H]3C)cc2c1OCCO2 40034384 GRLOSCAMOXABEP-DYLGSBMWSA-N 394.423 4.084 0 40 GIAB Cc1ccc(OCCN(C)C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 40104434 NUWFFIATGXAIGJ-UHFFFAOYSA-N 393.443 4.383 0 40 GIAB CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(N2CCOCC2)cc1 956549 PDCNUCNVADBMEA-UHFFFAOYSA-N 395.434 4.131 0 40 GIAB CCCCCn1c(=O)c(C(=O)Nc2cc(C)cc(C)n2)c(O)c2ccccc21 2226340 ZCLDTIJMJXBSSH-UHFFFAOYSA-N 379.460 4.161 0 40 GIAB Cc1ccc2c(c1)[nH]c1c(N3CCN(C/C=C/c4ccccc4)CC3)ncnc12 2401422 XQSOTQINFBVZPE-VMPITWQZSA-N 383.499 4.255 0 40 GIAB COc1ccc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1 2631506 JAOOIZPQQUAIMY-UHFFFAOYSA-N 386.419 4.081 0 40 GIAB O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccs1 3100308 YDFRGVHQZFMRSX-UHFFFAOYSA-N 394.500 4.202 0 40 GIAB NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3276530 HENGKDODEMDAJF-UHFFFAOYSA-N 382.419 4.211 0 40 GIAB Cc1cs/c(=N/c2ccc(Cl)c(Cl)c2)n1CCCN1CCCC1=O 3336316 HVDONJCTSPOJPO-LVZFUZTISA-N 384.332 4.410 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(C)c2C)s1 3443354 POHBHFNCAJYHHQ-UHFFFAOYSA-N 388.518 4.221 0 40 GIAB Cc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]2C=CS(=O)(=O)C2)cc1C 4165426 GYZJUDVLBQKZFK-FCSDKFEESA-N 399.556 4.164 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)cc1 5256053 PCPDFCUUFHUWLX-GOSISDBHSA-N 378.453 4.093 0 40 GIAB O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)Nc1ccc(Cl)cc1 5399930 YGIJWBDJLUXZOW-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(Cl)c1 5797503 CMLUXFHALQJSHO-UHFFFAOYSA-N 381.819 4.052 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnc(Cc4csc(C)n4)o3)c[nH]c12 5833270 JBPSXVHPZPMHEE-UHFFFAOYSA-N 398.513 4.444 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)c(Cl)c1 5895516 SSJAJUGLZWWOSV-UHFFFAOYSA-N 389.908 4.370 0 40 GIAB COc1ccc(/C=C(/C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 6441441 RJKLEMGKPIIWTL-FYJGNVAPSA-N 387.435 4.281 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CSCc1ccccc1Cl 6879996 YNLJMGHCXUKIHR-UHFFFAOYSA-N 376.909 4.352 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(N4CCCC4=O)cc3)o2)cc1 7113447 ZORAAALICUOBFI-OAHLLOKOSA-N 391.427 4.090 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cccc(F)c2)nc1 7225105 DZQLPHUNGKUGBT-UHFFFAOYSA-N 394.537 4.466 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(OC(F)(F)F)cc1 7948689 RICWBXVRVWOLKU-UHFFFAOYSA-N 383.351 4.268 0 40 GIAB Cc1cnc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)s1 7989342 ANBXGRXOSBCCRL-UHFFFAOYSA-N 378.457 4.019 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(C2CC2)n1C1CC1 8129080 WMIKTRUOHXYEJL-UHFFFAOYSA-N 396.472 4.170 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccc(SC)cc1OC)O[C@H](C)C2 8270031 MQDAIPYRXCWGLR-CYBMUJFWSA-N 387.501 4.069 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2cc3ccccc3cc2OC)CC1 8291033 MATVQBKTCQLKHX-UHFFFAOYSA-N 390.483 4.210 0 40 GIAB CSc1cccc(NC(=O)COc2ccc(NC(=O)c3ccco3)cc2)c1 8394670 IIGBGXLRTCKEOE-UHFFFAOYSA-N 382.441 4.271 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N[C@H]3CCCc4ccccc43)n2)cc1 8483869 YAJWIMKMDYADCJ-IBGZPJMESA-N 392.528 4.320 0 40 GIAB Cc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 9154681 BKEASJNIIKMXRO-UHFFFAOYSA-N 394.496 4.067 0 40 GIAB O=C(CSCCCOc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 9850042 BNHGPDGYJZLNIR-UHFFFAOYSA-N 379.865 4.210 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 10433902 PKQXOGDLJRIJGU-UHFFFAOYSA-N 397.471 4.129 0 40 GIAB CC(C)[C@@H](NC(=O)NCC1(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 10496798 BYTUMFUWFPCGQY-OAQYLSRUSA-N 380.488 4.186 0 40 GIAB Cc1cnn(Cc2ccccc2)c1NC(=O)c1ncoc1-c1ccc(F)cc1 12145524 SBFMHPMMCDQGMO-UHFFFAOYSA-N 376.391 4.286 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)C3CCCCC3)C1)N2 12181575 FOYFPNYBMHAEGH-IXDOHACOSA-N 398.473 4.298 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1 12774507 OAUJLJZHPOVSJO-UHFFFAOYSA-N 380.488 4.028 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN[C@H](C)c2ccc(Cl)c(Cl)c2)c1 12864663 GPWRIOZACIOKID-LLVKDONJSA-N 380.275 4.241 0 40 GIAB Cc1cccc(C(=O)Nc2ccccc2C(=O)N(C)CCOc2ccccc2)c1 12888656 PHGJSRDGBNQNAV-UHFFFAOYSA-N 388.467 4.398 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)Cc1ccccc1 14222606 DLPRUCSUHULKNF-UHFFFAOYSA-N 389.908 4.144 0 40 GIAB CCCCn1nnnc1CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 14250287 KZRPDLXXCXHFMA-LLVKDONJSA-N 390.538 4.002 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1 14412401 ATQAOIRUMDIALI-UHFFFAOYSA-N 386.289 4.113 0 40 GIAB COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)Nc2nc3ccccc3n21 17077197 HSBDAMGDPVMWKD-FQEVSTJZSA-N 377.444 4.285 0 40 GIAB CC(=O)N1CCc2nc([C@H]3CCCCN3CC[C@H](C)c3ccccc3)ncc2C1 19455672 NWYWNAWJOVKKDC-FDDCHVKYSA-N 392.547 4.102 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)c(OC)c1 19551910 QMEVSULUUPTAKH-SFHVURJKSA-N 376.456 4.272 0 40 GIAB Cc1ccc(Nc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 19810035 ZJFYWRRBISRVAD-UHFFFAOYSA-N 392.528 4.153 0 40 GIAB CC1CCN([C@H](CNC(=O)N2CCc3sccc3C2)c2cccs2)CC1 22388821 WNENOVFOYHFXDO-QGZVFWFLSA-N 389.590 4.351 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)N[C@H](C)c3ccccc3OC)n2)cc1 23394923 BLKSWJIXTYQFKI-OAHLLOKOSA-N 379.460 4.118 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(Cl)cn12 23972442 JTGOVIIPIUMCHY-SNVBAGLBSA-N 381.288 4.464 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNS(=O)(=O)c2cccc(F)c2)cc1 24445235 ZASBIECPIVXLKE-UHFFFAOYSA-N 398.503 4.033 0 40 GIAB FC(F)(F)CN(Cc1ccccc1)Cn1nc(-c2ccncc2)oc1=S 24527954 TUKYWKASPQXBDL-UHFFFAOYSA-N 380.395 4.290 0 40 GIAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccccc1 28236063 ACDOECRNNNTOMS-SECBINFHSA-N 376.176 4.173 0 40 GIAB CC(C)n1c(SCc2cnn(-c3ccccc3)c2)nc2ccccc2c1=O 29865206 CAICSQHWQWGEEQ-UHFFFAOYSA-N 376.485 4.455 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 30866283 UIQWFEHYMMBADH-PWHSHALESA-N 382.548 4.481 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1C 31152863 AUDPRQFZZXGGEY-SFHVURJKSA-N 382.460 4.154 0 40 GIAB C[S@@](=O)Cc1cccc(C(=O)Nc2nc(-c3c(F)cccc3F)cs2)c1 31809327 BFHWWFYXRVOBSE-SANMLTNESA-N 392.452 4.219 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1F 32869015 BISHBSPLYJFKAP-UHFFFAOYSA-N 384.432 4.074 0 40 GIAB Sc1nnc(COc2cccc3ccccc23)n1-c1ccc2c(c1)OCO2 32919390 WXPVQBZXYHAAPJ-UHFFFAOYSA-N 377.425 4.017 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)O[C@H](C)c2nnnn2-c2ccccc2)s1 32922258 KPJKRLCOVLYIBG-CYBMUJFWSA-N 391.456 4.012 0 40 GIAB COc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccco3)n2)c1 33327429 GNIWCZCGXIMWSV-UHFFFAOYSA-N 391.383 4.023 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)s1 36393843 GIAHEVZSJCLNLH-UHFFFAOYSA-N 399.497 4.345 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)COCc2nc3ccccc3s2)c1 39539943 BXPTWSDMJWHLDC-SFHVURJKSA-N 382.485 4.185 0 40 GIAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1 40310245 JFDUABXHJRXUCV-INIZCTEOSA-N 390.395 4.086 0 40 GIAB biogenic COc1cccc(-c2nc(C(=O)Nc3c(F)cccc3F)cs2)c1OC 44005941 DCPSTEIMDVJNCE-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2C)C1 45887258 XPIAMCAKPFUBEF-ZDUSSCGKSA-N 398.846 4.373 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)N1CC(c2nc(-c3cccs3)no2)C1 49484793 SPSBNMTWPGRXHT-UHFFFAOYSA-N 394.378 4.448 0 40 GIAB O=C(Nc1cc(NS(=O)(=O)c2cccc(F)c2)ccc1F)C1CCCCC1 55594000 IQCSMVDBZXOAPP-UHFFFAOYSA-N 394.443 4.284 0 40 GIAB Cc1cc(-c2csc(CCN3CCOC3=O)n2)c(C)n1Cc1ccccc1 59742820 CLNIUCDWYMPBQK-UHFFFAOYSA-N 381.501 4.271 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ccc(O)cc3)cc2)c1 60635350 QMFOOMQQPOLIAM-UHFFFAOYSA-N 397.452 4.029 0 40 GIAB Cc1ccccc1-c1cc2c(N3CCN(c4ccc(F)cc4)CC3)nccn2n1 67285487 IHSQURVJELONNX-UHFFFAOYSA-N 387.462 4.170 0 40 GIAB Fc1cccc(C2(c3nnc(-c4cc(-c5ccccc5)n[nH]4)o3)CCOCC2)c1 71889831 HBSJHPWRZXPTMR-UHFFFAOYSA-N 390.418 4.362 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnc(-c3cccc(O)c3)nc2)cc1 72095811 VZERWUCBMUUYMH-CQSZACIVSA-N 383.473 4.164 0 40 GIAB Cc1nccn1-c1cccc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1 72378904 HUTYFLGVZRMJTP-UHFFFAOYSA-N 399.498 4.006 0 40 GIAB COc1cc2nc(N[C@@H](C)c3cccc(C(F)(F)F)c3)nc(N)c2cc1OC 78874063 GJBLYTPSTBMCSE-JTQLQIEISA-N 392.381 4.421 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@H]1C1CCCCC1 84335575 HLJAMMOTKYEJSB-HNNXBMFYSA-N 390.833 4.092 0 40 GIAB COc1cc(/C=C/c2nc3ccccc3c(C(=O)O)c2C)cc2c1OCCO2 95392510 RGQYBGIMVHNWKQ-BQYQJAHWSA-N 377.396 4.192 0 40 GIAB C[C@H](c1ccc(NC(=O)c2ncoc2-c2cccs2)cc1)N1CCOCC1 95957402 YAUDNCXKWPGQTP-CQSZACIVSA-N 383.473 4.049 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1CC1CC1 96111800 UOBRBTKLTXJYDG-REWPJTCUSA-N 399.494 4.013 0 40 GIAB biogenic,in-vitro CN(C)C(=O)C[C@H]1CC2(CCN(C(=O)CC3CCCC3)CC2)c2ccccc21 96242068 MDQIARCIZXSJTD-IBGZPJMESA-N 382.548 4.093 0 40 GIAB COCc1ccc(-c2cc(O)n3nc(COC)c(-c4ccccc4)c3n2)cc1 100775635 AAVFDQFIMJYGOY-UHFFFAOYSA-N 375.428 4.062 0 40 GIAB CC(C)(C)c1ncc(NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cn1 103808333 TXPHTXADTCBECI-NYYJTOMGSA-N 392.341 4.447 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1 156181025 KBGQWWUYCGKKFN-GOSISDBHSA-N 397.862 4.254 0 40 GIAB O=C1c2ccc(Br)cc2CCC1(Br)Br 169748314 AXUOSSIEAXFDME-UHFFFAOYSA-N 382.877 4.064 0 40 GIAB CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 205617722 ORUKYWRJHQZUQB-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB CC[C@@H](C)Nc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(Cl)cc1 223413981 GHCBGWFDAQWIHV-GFCCVEGCSA-N 396.896 4.138 0 40 GIAB COc1ccc(CC(=O)Nc2c(C)nc(Oc3ccccc3F)nc2C)cc1 224336657 CCNFBAIYTZZGAG-UHFFFAOYSA-N 381.407 4.215 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSc2ccccc2)c1 225284895 ZOLPQEZWXQPEOF-UHFFFAOYSA-N 380.922 4.205 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1 225357761 GOJLBOGRZUCRSA-LEWJYISDSA-N 392.528 4.384 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225634898 RTBZDECRLVGOJR-KRWDZBQOSA-N 399.472 4.018 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OCC(C)C 225808376 AHAKQVSPKQIDGJ-ZHRRBRCNSA-N 391.508 4.432 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC(C)CC2)n1 225885749 XHTNZMFMNVEHSA-UHFFFAOYSA-N 385.537 4.202 0 40 GIAB Cc1cc(Nc2cccc(CC3CCN(C(=O)c4ccccc4F)CC3)n2)[nH]n1 257271149 MXBMXCPNPGPQDF-UHFFFAOYSA-N 393.466 4.091 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257287131 POQWLIIBTPEWCJ-QGZVFWFLSA-N 376.884 4.397 0 40 GIAB CC(C)C[C@@H]1[C@H](Nc2cccc(F)c2)CCCN1C(=O)CCc1cnn(C)c1 257300910 RWEVUNZETFSLHV-NHCUHLMSSA-N 386.515 4.010 0 40 GIAB CO[C@@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 263595074 DEBBTVTZUZYYQY-FFXKMKGXSA-N 388.548 4.462 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1 408554842 UXECZQXMHQFKAY-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408714316 OCXNQQHFWVJICD-UHFFFAOYSA-N 399.516 4.163 0 40 GIAB CC(C)CCn1nccc1NC(=O)N1CCO[C@H](c2ccccc2Cl)C1 548651061 SOPVMZDMYUBDAA-KRWDZBQOSA-N 376.888 4.188 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@]2(CCCN2Cc2cccc(F)c2)CC1 585100569 NTNHLORCUDGROV-QFIPXVFZSA-N 385.483 4.091 0 40 GIAB CC(C)(C)C(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12 585109481 STKBMHXOBYBKBQ-FDFHNCONSA-N 396.506 4.137 0 40 GIAB COc1ccc2cc(C(=O)NC[C@H](c3ccsc3)n3nc(C)cc3C)[nH]c2c1 618255302 AQLIQNAUMUGJTE-HXUWFJFHSA-N 394.500 4.071 0 40 GIAB Cc1cnc(Nc2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)s1 2037836220 UYYQRWOSZMBVLW-CYBMUJFWSA-N 375.498 4.100 0 40 GIAB C[C@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(Cl)c(Cl)c2)C1=O 706740 XUFNHOAVBYEEBT-VVVCHXIZSA-N 379.268 4.267 0 40 GIAB COc1cccc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 1098123 CDYLULPDEMRGKY-INIZCTEOSA-N 388.729 4.158 0 40 GIAB COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl 1972581 PHVOOYJHNCUAON-VQHVLOKHSA-N 380.227 4.197 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3ccc(C(C)C)cc3)nc(=O)n1CC2 2105488 GZLZZFIDYQGYJH-UHFFFAOYSA-N 391.471 4.351 0 40 GIAB biogenic COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc3ccccc23)N1C(C)=O 2150689 GPMKIVBXSCDHJV-VWNXMTODSA-N 398.462 4.357 0 40 GIAB biogenic Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1 2474738 YRADGWZWPGLRDN-NVXWUHKLSA-N 392.425 4.478 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCCCC1)c1cc(-c2ccccc2)on1 11905236 GUHCCEHZBPEFOO-LJQANCHMSA-N 379.460 4.282 0 40 GIAB Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)nc1-c1ccc(Cl)cc1 102206838 WLZBORNRLWNINM-JURCDPSOSA-N 388.876 4.233 0 40 GIAB CC(C)(C)NC(=O)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1 4854374 YBBNOSQGSGHHFU-INIZCTEOSA-N 376.298 4.164 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(c2nc3ccccc3s2)C1 4967880 GGIGXRLDZYZKCJ-HNNXBMFYSA-N 385.920 4.483 0 40 GIAB CCCN(CCC)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC 6654593 VRJXQAYKCBMJSW-UHFFFAOYSA-N 380.945 4.359 0 40 GIAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 6951212 FZFDTKVWQNMFLF-MHWRWJLKSA-N 391.254 4.485 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F 32817223 FNZPJZOEPHSWRE-CYBMUJFWSA-N 375.350 4.297 0 40 GIAB CCc1cccc(C)c1NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 8050389 PHVYEJDXHIBQIN-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccn4)nc32)cc1 21801370 WLOYMETZORNOBD-UHFFFAOYSA-N 384.443 4.146 0 40 GIAB C[C@H](Nc1ccc2oc(C(C)(C)C)nc2c1)C(=O)Nc1ccc2c(c1)OCO2 46833997 SVYXYANDEKBYJW-LBPRGKRZSA-N 381.432 4.293 0 40 GIAB C[C@H](NC(=O)CSC1=Nc2ccccc2[C@H]2CC=NN12)[C@@H]1C[C@H]2CC[C@H]1C2 103980971 HHNUUFXFDNECCZ-NDVSXACPSA-N 382.533 4.094 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F 869814 DRAVTLCKENEKSN-UHFFFAOYSA-N 377.288 4.048 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1occc1CS(=O)(=O)c1ccccc1 22993419 WBMYSHIHSCQZKC-MRXNPFEDSA-N 377.506 4.200 0 40 GIAB CCOc1cc2c(cc1/C=C/C(=O)Nc1ccc(F)c(F)c1F)O[C@@H](C)C2 24006677 DDVYTDURWVGRBL-ZPMKCOPCSA-N 377.362 4.478 0 40 GIAB COc1ccc(CN(C(=O)COc2ccccc2)c2ccccc2C(=O)O)cc1 3170776 MVNYTDFJAGZLOV-UHFFFAOYSA-N 391.423 4.006 0 40 GIAB Cc1cn(-c2ccccc2)nc1NC(=O)c1cnn(-c2ccccc2)c1C1CC1 106714957 KYNKQGXISABXCN-UHFFFAOYSA-N 383.455 4.496 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1N1CCCC1 12557717 KFLPEGFLPAHNDN-QFIPXVFZSA-N 375.472 4.190 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1OC 20107038 VYWLKICTLZXXAX-QZTJIDSGSA-N 396.531 4.427 0 40 GIAB COc1ccc(N[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)cn1 44790908 KHMSFWLEEATMFA-OAQYLSRUSA-N 377.444 4.199 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N2CCCCC2)cc1 27581619 RFRZSVGXMGCGIL-NRFANRHFSA-N 386.923 4.371 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 48008363 CECHNAASPDOEJP-UHFFFAOYSA-N 375.428 4.276 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@H](c2ccccc2C(F)(F)F)C1 36356994 MAZRVKBMUTUOFM-NSHDSACASA-N 383.395 4.122 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1 3304362 PELROZYREBFUJX-UHFFFAOYSA-N 394.265 4.026 0 40 GIAB COc1ccc2cc(/C=C/C(=O)N3CCN(C)C[C@H]3c3ccccc3)ccc2c1 12740902 HWRPXISUJGPOPH-JEAXJQIYSA-N 386.495 4.377 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccc(OCc2ccccc2)c1 12798325 PXVHOKCXVKBPLI-HSZRJFAPSA-N 386.495 4.270 0 40 GIAB CC(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 12899632 FNKGJLHBQDNXGF-UHFFFAOYSA-N 377.419 4.345 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 12806462 GYUBWDZASFMFOG-HIFRSBDPSA-N 399.541 4.182 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)/C=C/c2c(F)cccc2Cl)C1 12806738 VWEVPRUAKSUROL-RUMSDORHSA-N 386.854 4.370 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1cccc(-c2csc(C)n2)c1)c1cccs1 12923258 WAAYFLOVNQZDBM-INIZCTEOSA-N 385.514 4.386 0 40 GIAB Cc1ccc(NC(=O)CN(C)CCC(=O)Nc2c(Cl)cccc2Cl)cc1 12915781 NJAPHCBZKYXNEN-UHFFFAOYSA-N 394.302 4.201 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)cs2)cc1 19796545 SZHOXZQVYNQNSY-LBPRGKRZSA-N 379.441 4.090 0 40 GIAB CC(C)CCNC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 5100919 JUBXJSUKOQKCLC-UHFFFAOYSA-N 391.450 4.071 0 40 GIAB CCc1ccccc1NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 8776897 WASSNXPOTVVQAS-UHFFFAOYSA-N 377.444 4.063 0 40 GIAB CCc1c(C)sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1C(=O)OC 5477160 DQJZEUISWMIRNY-CSKARUKUSA-N 389.473 4.075 0 40 GIAB Cc1ccccc1CN(Cc1cccnc1)C(=O)c1[nH]nc(C)c1Br 65880341 YWLCPECRXBIBPU-UHFFFAOYSA-N 399.292 4.027 0 40 GIAB COc1ccc(NC(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1 4711999 FWNSLTYTSOJHOP-UHFFFAOYSA-N 376.441 4.201 0 40 GIAB CN1C(=O)N/C(=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 4746555 AVCWGHXYCWAWRW-UNOMPAQXSA-N 376.387 4.080 0 40 GIAB CCCSc1nc2sc3c(c2c2nnc(S)n12)C[C@@](C)(CC)OC3 5738680 RRIYIBIHBPZNEG-MRXNPFEDSA-N 380.564 4.371 0 40 GIAB Cc1nn2c(N3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccccc1Cl 9216152 VDQJOYKFAULKIR-UHFFFAOYSA-N 384.911 4.492 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)C1 15615261 JLNDVAJLLKWCLP-HNNXBMFYSA-N 394.496 4.379 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 9060459 LTRGPKBLFZQJAP-HXUWFJFHSA-N 377.469 4.242 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20036840 MGAGILADFMERHC-UJVYDMDKSA-N 378.516 4.010 0 40 GIAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NCc1ccco1 7699089 UDRMOUGODFYAGG-UHFFFAOYSA-N 390.468 4.375 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)OCc2ncc(-c3ccccc3)o2)cc1 7735772 VHTHJFWAWRSQAU-UHFFFAOYSA-N 379.412 4.447 0 40 GIAB COc1ccc(Cn2c(SCc3ccccn3)nc3ccccc3c2=O)cc1 9114367 OUEFHWBZLCOOFB-UHFFFAOYSA-N 389.480 4.141 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)c1ccccc1 9154605 ZZKSDEHBZCLBOQ-FZKQIMNGSA-N 378.394 4.150 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@H](O)c1ccccc1)CC2 23882208 VVHYMQWHTKCPDC-DHLKQENFSA-N 389.495 4.385 0 40 GIAB CCc1ccc([C@H]2C[C@H](C)CCN2c2cc(C(F)(F)F)nc3ncnn23)o1 83825434 VOLUAUCGNSUNAS-DGCLKSJQSA-N 379.386 4.276 0 40 GIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccc(C(F)(F)F)n2)cc1 97000667 YLBGQOVUTGAAOY-UHFFFAOYSA-N 395.381 4.377 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)Nc3ncccc3Br)s2)o1 72298211 DECJOOSHCZKWLA-UHFFFAOYSA-N 378.251 4.430 0 40 GIAB O=C([C@@H]1CC(c2ccc(Cl)s2)=NO1)N1CCC[C@@H]1c1cccc(F)c1 95364885 NDZMTQRSASWBAW-CABCVRRESA-N 378.856 4.397 0 40 GIAB O=C(c1ccc(NC[C@H]2CCN(c3ccccc3)C2)nc1)N1CCc2ccccc21 95958767 SFEBIUPIFMIIRO-LJQANCHMSA-N 398.510 4.223 0 40 GIAB Cc1nn(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)n[nH]3)o2)c(C)c1Cl 28244056 WKAVFTMJGPGZKS-UHFFFAOYSA-N 395.850 4.437 0 40 GIAB COc1cccc(-c2cnc3n2C[C@]2(CCN(Cc4ccc(C)s4)C2)OC3)c1 306141992 WLYNZJKKXCBGKL-JOCHJYFZSA-N 395.528 4.104 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 252394541 QEEBRPGZBVVINN-DNGWXMJTSA-N 386.532 4.242 0 40 GIAB COc1ccc([C@H](C)NC(=O)CSCc2ccc(Cl)cc2)cc1OC 38772985 CYYCOLXBACEOCQ-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)cc1 409141394 ILVQAZXATQPWFZ-ZDLGFXPLSA-N 392.436 4.275 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cn2ccc3ccc(Br)cc32)cc1 36354643 HUPVTXWIDSQORE-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB COc1ccc(OC)c(N(Cc2ccccc2C)S(=O)(=O)c2ccccc2)c1 408624303 GOXHQUCKIPKGLN-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB COc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(F)cc3F)c2C)c1 32610375 VOVABCUTRXOTAO-UHFFFAOYSA-N 386.402 4.479 0 40 GIAB O=C(C1CCCCC1)N1CCN(Cc2ccccc2)C[C@@H](Cc2ccccn2)C1 72353537 VATZLTOXQVBKDH-JOCHJYFZSA-N 391.559 4.165 0 40 GIAB Cc1ccc(CN(C)C(=O)COc2ccc(Cl)cc2Br)cc1 38753103 LVGHVMHQEBSFQD-UHFFFAOYSA-N 382.685 4.448 0 40 GIAB COc1cccc(CN2CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)c1 72398572 XGORMNGAWILSHX-KNQAVFIVSA-N 395.547 4.206 0 40 GIAB Cc1cc(C(=O)Nc2nc3ccccc3n2C)c2c(C)nn(-c3ccccc3)c2n1 36611680 VZUQCPLSIDTLEA-UHFFFAOYSA-N 396.454 4.176 0 40 GIAB O=C(Sc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1 33725985 RMDVZRLDBUCVMO-UHFFFAOYSA-N 375.247 4.355 0 40 GIAB O=C(NCCSc1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1 39755152 FUQQJZAPXXDAIB-UHFFFAOYSA-N 388.964 4.461 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](c3ncncc3-c3ccncc3)C2)c(C2CC2)o1 72334707 SXEFCNWBXGGMFS-GOSISDBHSA-N 388.471 4.337 0 40 GIAB COc1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1N1CCCC1=O 44519712 NGJSCPHCYNURHF-HNNXBMFYSA-N 384.501 4.082 0 40 GIAB Cc1cc2nc(-c3cc(-n4cnnc4)cc(C)c3O)oc2c(Br)c1C 45920592 JZHDHSYKRHYEHC-UHFFFAOYSA-N 399.248 4.469 0 40 GIAB Cc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)cc1 49004911 QMORUTMBHYCHLI-UHFFFAOYSA-N 378.501 4.179 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 222673837 KNCMSTKHTQPMMN-INIZCTEOSA-N 386.923 4.215 0 40 GIAB CCOC(=O)c1c(NCc2ccc(F)cc2F)c2cccc(Cl)c2[nH]c1=O 49001513 SZMUDSWMQIIPND-UHFFFAOYSA-N 392.789 4.249 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OCC(C)C 225807618 GXSMBPXWKGCPMQ-QVKFZJNVSA-N 377.481 4.042 0 40 GIAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 223291469 SWKYKHYXVDZFOO-UHFFFAOYSA-N 398.528 4.218 0 40 GIAB Cc1nn2c(nnc3c(=O)n([C@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccccc1 40390957 WZCJNUBTNWLNAG-VKJFTORMSA-N 387.487 4.412 0 40 GIAB CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 47156176 UZXJXFAQZYHKFE-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 222957172 WRAZWVHLHBONDO-LEWJYISDSA-N 391.544 4.099 0 40 GIAB COc1ccc(Nc2ncncc2-c2nc(-c3cccs3)no2)c(OC)c1 225578046 FNVGOMMVBJEGSS-UHFFFAOYSA-N 381.417 4.016 0 40 GIAB Cc1c(-c2nnc3sc([C@@H]4COc5ccccc5O4)nn23)oc2ccccc12 96194406 OXKBCWFLNOOBEM-INIZCTEOSA-N 390.424 4.420 0 40 GIAB CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc2c(=N)[nH]oc2c1 627802355 QPFPYNQEUFYCIY-CQSZACIVSA-N 391.393 4.144 0 40 GIAB Cc1cccc(Cc2sc(NC(=O)N(C)Cc3nnc(C)s3)nc2C)c1 667016979 FBIWYAHRTUHJEF-UHFFFAOYSA-N 387.534 4.175 0 40 GIAB O=C(CC1CCCCC1)NC1CCC(C(=O)N[C@@H]2C[C@@H]2Cc2ccccc2)CC1 607575496 WZGHKFPQCSPVRO-NFJGTOLLSA-N 396.575 4.379 0 40 GIAB CC1(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)CCC1 55104365 WBYMVSIGIJSALL-UHFFFAOYSA-N 385.533 4.053 0 40 GIAB COc1ccc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)cc1 1775968021 JJPUCZNBZAWJQF-UHFFFAOYSA-N 394.393 4.040 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 16022761 LNKGQLQEUXZPOM-INIZCTEOSA-N 398.462 4.194 0 40 GIAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccn2)C1 19374145 DURHKMYKZKNRDK-RUZDIDTESA-N 385.511 4.059 0 40 GIAB C[C@H](Cn1cnc2ccccc21)C(=O)NCCc1nc(-c2ccccc2)cs1 19457764 PEIVFXGNJXCWBQ-MRXNPFEDSA-N 390.512 4.155 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1cccnc1)Cc1cnn(C2CCCCC2)c1 19527195 NMRCFIOMKNYVKO-HSZRJFAPSA-N 381.568 4.270 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)C2CC2)C1 19578719 SRITWDNIHRKAME-VWLOTQADSA-N 390.527 4.003 0 40 GIAB CC[C@H](NC(=O)c1cc2cccc(OC)c2nc1C)c1c(C)nn(CC)c1C 19664866 HRHVZYBOYFLUCH-SFHVURJKSA-N 380.492 4.266 0 40 GIAB O=C(NCC1CCN([C@@H]2CCSC2)CC1)Nc1ccc(C(F)(F)F)cc1 225577130 ANUCICPZXSRYDC-MRXNPFEDSA-N 387.471 4.044 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)NCCc2ccc(-c3cccs3)s2)cc1 1889291918 RROVGAOIEHKUPQ-UHFFFAOYSA-N 391.539 4.200 0 40 GIAB CCN(C(=O)OC(C)(C)C)[C@H]1CCO[C@H](c2ccnc(-c3ccc(=N)[nH]c3)c2)C1 2037846679 VNRVWVSELRTZIE-HKUYNNGSSA-N 398.507 4.033 0 40 GIAB CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)O)c(CCc2ccccc2)n1 2037895081 XHLZYMWHTXPZHU-UHFFFAOYSA-N 381.863 4.250 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN=C1SCc1ccc(F)cc1 4119953 JHKRIDKDDVGOGM-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(Cl)cc1 4355262 NVZANWDNEGCZDN-UHFFFAOYSA-N 394.818 4.472 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C 5099545 AJKJYEIEEHRGOL-UHFFFAOYSA-N 398.528 4.102 0 40 GIAB COc1cc(CNC(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC 8150264 IIMQJJOJJOEILH-UHFFFAOYSA-N 380.897 4.161 0 40 GIAB O=C1CCCN1c1cccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c1 40033829 MJXSWGMNYMMWDD-UHFFFAOYSA-N 386.854 4.411 0 40 GIAB COc1cc(CNCc2cc(Cl)ccc2OC(F)F)cc(OC)c1OC 30545881 MVYYEJGHUQKGGG-UHFFFAOYSA-N 387.810 4.257 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCCOc2ccc3ccccc3c2)c2ccc(C)cc21 100485521 SATOJIMMIAJDJR-QHCPKHFHSA-N 388.467 4.141 0 40 GIAB CN(Cc1ccccc1)C(=O)Cn1c(COc2ccccc2)nc2ccccc21 20917371 OSSREYDFSJSRIZ-UHFFFAOYSA-N 385.467 4.274 0 40 GIAB Nn1c(SCCCOc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 4469677 BONKMLZPUUQPJB-UHFFFAOYSA-N 378.860 4.013 0 40 GIAB CC(C)(CC(=O)O)CC(=O)Nc1c(-c2ccc(F)cc2)nc2sccn12 32873873 RNIAJIYUMNLYHI-UHFFFAOYSA-N 375.425 4.031 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCc2ccccc21 6028888 TWXDDLDRGRCSQT-CYBMUJFWSA-N 390.468 4.288 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(O)cc1)S[C@H](C)C(=O)N2 6679196 FGLBQFVSYJRSIR-KZULUSFZSA-N 383.448 4.189 0 40 GIAB CN(CC(F)(F)F)C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 32922980 ACFSWHFSSLSERD-UHFFFAOYSA-N 383.757 4.420 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1)NCCC1=CCCCC1 32928274 AHGHKAZXUHQONQ-JOCHJYFZSA-N 392.499 4.260 0 40 GIAB CN(CC(=O)Nc1ccccc1N1CCCC1=O)Cc1ccc2ccccc2c1 10128571 SZRVBEWOIRVWQB-UHFFFAOYSA-N 387.483 4.037 0 40 GIAB O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1ccc(Cl)cc1F 17201096 FDDDKJTYOXLYNH-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 678430 ZOLUQOJVDNFGRV-SHZLTDHESA-N 395.458 4.482 0 40 GIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(Cl)cc1Cl 702597 GCZVOQFQSQGZDA-HNNXBMFYSA-N 399.299 4.207 0 40 GIAB O=C(c1ccccc1Cl)N1N=NN[C@H]1c1ncc(C(F)(F)F)cc1Cl 22996616 FHPVQNYZDIGCQG-GFCCVEGCSA-N 390.152 4.434 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(-n2ccnc2C)cc1 20456218 WIFWEXWGOSIGAF-LJQANCHMSA-N 383.879 4.308 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccccc3OCc3cn4ccccc4n3)cc2[nH]1 12519949 GXQODDBCRZFIHZ-UHFFFAOYSA-N 397.438 4.350 0 40 GIAB C[C@@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)c(F)c1 12520327 ILUCLRALPBFYHF-GFCCVEGCSA-N 398.438 4.315 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)CSc4ccccc4)cc3n2)cc1 20610028 DAPBMKJDWODHGV-UHFFFAOYSA-N 390.468 4.160 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1ccn(Cc2ccccc2F)n1 27916167 DKYJRLSJKPSEJZ-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3sccc3C)C[C@@H]3CCCO3)oc2c1 27994657 GHRPZWAKIXHRAZ-INIZCTEOSA-N 397.496 4.293 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)N(Cc1ccco1)Cc1cccs1 3348716 IDUGDQMSQXYDNR-UHFFFAOYSA-N 386.498 4.147 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc2ccccc2oc1=O 3366423 KJCUPPKKEAGVKZ-UHFFFAOYSA-N 384.363 4.447 0 40 GIAB CCc1cccc(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)c1 12797752 BHMJLJPUNLXXBJ-UHFFFAOYSA-N 399.535 4.105 0 40 GIAB COc1cc(OC)c(NC(=O)c2sc(-c3ccccn3)nc2C)cc1Cl 12777486 DGDHNTDZUKCQOB-UHFFFAOYSA-N 389.864 4.436 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)C1 12763058 VURFLOLBLXTNDJ-ZIAGYGMSSA-N 393.940 4.292 0 40 GIAB O=C(NC[C@H]1Cc2ccccc2O1)Nc1ccc(Oc2ccc(F)cc2)nc1 48265645 CNHYOVPZYOSHPR-GOSISDBHSA-N 379.391 4.138 0 40 GIAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)Cc1ccccc1 48341185 XGZMNUWTWISKQO-PJVWNMJMSA-N 382.548 4.002 0 40 GIAB COc1ccc([C@@H](NCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 12803260 MLSAYSIMSRGBJK-DEOSSOPVSA-N 388.467 4.216 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(I)cc2F)cc1 408621922 MLWYXCWEXIVMOX-UHFFFAOYSA-N 399.203 4.471 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCCN1C(=O)c1cccs1 12933160 BJRWYTRCRVMVSA-CQSZACIVSA-N 393.306 4.144 0 40 GIAB COc1cc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1OC 12970310 QAFSIYOMCQZDDG-UHFFFAOYSA-N 381.881 4.037 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc3c(c2)OCCO3)cs1 18235683 DQKLSZAQYYUVRA-UHFFFAOYSA-N 392.480 4.022 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1Cl 408585917 KVONNTGOAGABIX-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB CCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2OC)cc1 4423376 IARBMNMMIYDEDA-UHFFFAOYSA-N 385.460 4.450 0 40 GIAB Cc1sc2c(c1C)C(=O)N[C@H](c1cccc(OC(=O)c3cccs3)c1)N2 4525413 CVPBEUZWKSFOKU-INIZCTEOSA-N 384.482 4.500 0 40 GIAB CCOCc1c(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)oc2ccccc12 6880083 TXBFETMCFVYUHD-UHFFFAOYSA-N 395.455 4.403 0 40 GIAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nncs1 7194482 QPLGKCIUMIRUHZ-UHFFFAOYSA-N 375.519 4.258 0 40 GIAB CC[C@H](C)n1c(S[C@H](C)C(=O)NC2CCCCC2)nc2ccccc2c1=O 7237588 LPQUQJDISPIHNM-LSDHHAIUSA-N 387.549 4.297 0 40 GIAB Brc1cc2c(cc1CSc1ncnc3sccc13)OCO2 7214326 WAQYTILQPMXLIU-UHFFFAOYSA-N 381.276 4.475 0 40 GIAB CCCN1C=NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc21 15867508 UPGWUCIKSFZAIN-UHFFFAOYSA-N 393.468 4.039 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C(C)(C)Oc1ccc(Cl)cc1 7706172 FURBNSPNQNXYLI-OAHLLOKOSA-N 398.894 4.298 0 40 GIAB O[C@H]1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1 8149501 WFULNJDYZLNSRF-INIZCTEOSA-N 388.496 4.381 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)ccc1Cl 8160233 DFPQDEVIMRFWJX-GOSISDBHSA-N 375.852 4.224 0 40 GIAB O=C(N[C@H]1CCC[C@@H]1n1ccnc1)c1cc2ccccc2n1Cc1ccccc1 71800105 FGJACCVOCGVDDD-UNMCSNQZSA-N 384.483 4.410 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 95480980 QIAJHRGAEQGKBO-HNNXBMFYSA-N 379.869 4.075 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ncnc2ccsc12 22005320 UGZODVXZSULLKB-UHFFFAOYSA-N 384.530 4.331 0 40 GIAB CCOc1ccc(-c2noc(Cc3nnc(-c4ccc(Cl)cc4)o3)n2)cc1 67246276 RDTNKXWWNFYLBQ-UHFFFAOYSA-N 382.807 4.430 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409173769 RSAXWDVDJRYYFN-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB CCc1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 36390575 NLGAVLILUKNCJS-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB CN(C)C(=O)C[C@H](NC(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccccc1 517179236 CZJQGWDNVNVFAN-NRFANRHFSA-N 395.547 4.045 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2cc(C)ccc2[nH]1 33064013 MEVJATQURUOADD-UHFFFAOYSA-N 382.485 4.107 0 40 GIAB O=S(=O)(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1 121212157 RPNUDDQSHGANEJ-UHFFFAOYSA-N 397.934 4.285 0 40 GIAB COc1cc(CCNC(=O)c2ccccc2C(F)(F)F)ccc1OC(F)F 32739487 SJFVVDJNBGYVCU-UHFFFAOYSA-N 389.320 4.288 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccccc1Cl 32795659 UDDWIHQGAUNWQC-INIZCTEOSA-N 383.879 4.226 0 40 GIAB Cc1cc(C)nc(Nc2cncc([C@H]3CCCN3Cc3ccc(F)cc3)n2)n1 72376214 RGKJLEOFXQDFHG-LJQANCHMSA-N 378.455 4.103 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)c1 224827184 FIALHFPOUIDEIE-RTBURBONSA-N 397.525 4.337 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1 223691601 NNTUQJMKTVFGSH-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB COc1ccccc1NC(=O)Nc1ccccc1C(=O)NCc1ccccc1 225766418 PDKKXBRZBJWOHH-UHFFFAOYSA-N 375.428 4.269 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cc(C)cc(C)c2)cc1 224005300 WCMNYSVGRCHAAZ-STZFKDTASA-N 390.439 4.315 0 40 GIAB C[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(F)cc1 225474679 JHLKVZVDUUGFIO-OAHLLOKOSA-N 385.508 4.499 0 40 GIAB COCc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c1 225189140 HNUUIQPNPHMZRM-STZFKDTASA-N 390.439 4.144 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223149575 UGXKKGHDSXDZDK-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCC1(CC)C[C@@H](NC(=O)c2ccc(N3CCOCC3)cc2)c2ccccc2O1 224079753 WYHNOKIUHPZKOA-OAQYLSRUSA-N 394.515 4.336 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 225108477 CLQODZWDHDYORY-OAHLLOKOSA-N 395.908 4.238 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)COc3ccc4c(c3)CCCC4)cc2)CC1 225755831 UREXPVQGTCMOHC-UHFFFAOYSA-N 394.515 4.056 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 222973158 XOUIJSUAFRUYPG-SFHVURJKSA-N 379.460 4.136 0 40 GIAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccccc1 224092732 HFWOVFNDGAXHSZ-UHFFFAOYSA-N 390.439 4.485 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223882287 CDWNWOLZYGXWRM-WOJBJXKFSA-N 378.501 4.226 0 40 GIAB CCC[C@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)Nc2ccc(F)cc2)N=C1O 94992728 HNSACNKFJSZIFJ-LBPRGKRZSA-N 393.484 4.183 0 40 GIAB CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCCCC(=O)O)C(=O)C[C@H]1O 583439920 YMDDELUTDBQEMT-QAAJGQKQSA-N 382.541 4.255 0 40 GIAB CCC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)N(C)C)CC1 257237222 HFPVUJMXKXEFLQ-UHFFFAOYSA-N 378.516 4.003 0 40 GIAB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)NCc1cccc(-n2ccnc2)c1 604300224 NUTXFEWLEPDQDD-KRWDZBQOSA-N 377.488 4.254 0 40 GIAB Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)C2)nn1 585234937 JFJXZKHOMASDRJ-GOSISDBHSA-N 384.483 4.211 0 40 GIAB OCc1ccc(-c2cncc([C@H]3CCCN(Cc4ccc(F)cc4)C3)n2)cc1 72359288 MQPYYUIABJPARY-FQEVSTJZSA-N 377.463 4.155 0 40 GIAB Cc1cccc2c(=O)n(Cc3nc(CSc4ccc(Cl)cc4)no3)cnc12 545527543 NPATWCQRESJFOD-UHFFFAOYSA-N 398.875 4.082 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ccnn2C(F)F)CN1c1cccc(F)c1 1615159457 UXKLZZPHCSQGSI-FQEVSTJZSA-N 392.425 4.081 0 40 GIAB C[C@@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cn1 5454995 YREQWCXUNXGDMV-JSFDKUKPSA-N 376.884 4.212 0 40 GIAB Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2c(c1)CCCC2 5579435 OAAXDESEZWZDLF-UHFFFAOYSA-N 383.542 4.321 0 40 GIAB C[C@H](Oc1ccccc1F)C(=O)Nc1nnc(SCc2ccccc2)s1 12062932 HRATXRFAJKWQMW-LBPRGKRZSA-N 389.477 4.376 0 40 GIAB CC(C)C[C@@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1nc2cccnc2n1C 12114070 HMELAZWFBHLCJS-KAPMFFAGSA-N 380.536 4.244 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)[C@H]3CC=CCC3)cc2N1 12337973 NNLGDQHSYTXUSZ-OCVGTWLNSA-N 382.430 4.210 0 40 GIAB COc1cccc(CN2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)c1 19583957 ZMUMJMNTASKXCO-UHFFFAOYSA-N 380.532 4.333 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N(Cc1ccccn1)C[C@@H]1CCCO1 19660788 VNJLRXCXZLHZQM-FQEVSTJZSA-N 391.515 4.238 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc2c(c1)ncn2C1CC1 19714330 ZYRPDNZREQVLLJ-UHFFFAOYSA-N 396.878 4.114 0 40 GIAB CC(=O)N1CCCC[C@H]1C1CCN(C(=O)c2cccc3[nH]c(C)c(C)c23)CC1 19747045 FXIOZHPIEVKBCT-NRFANRHFSA-N 381.520 4.038 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21 643553222 DFNOVHZZCFFUMR-UHFFFAOYSA-N 396.535 4.423 0 40 GIAB COC[C@@H](C)n1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O 3392085 AJOLSDVFKWPGIQ-MRXNPFEDSA-N 396.512 4.359 0 40 GIAB Cc1ccc(Cn2nc(C)c(CN[C@@H]3CCN(Cc4ccccc4)C3)c2C)cc1 21841503 DUPLHFHHKNUOTC-XMMPIXPASA-N 388.559 4.221 0 40 GIAB COc1cc(CN2CCC(Cn3c(C)nc4ccccc43)CC2)cc(OC)c1 38488541 RIPZOYXVECTUEY-UHFFFAOYSA-N 379.504 4.274 0 40 GIAB Cc1csc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cn12 4249069 ZNEYTOHQGFOOQU-UHFFFAOYSA-N 377.425 4.352 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(F)cc1F 9036614 VZNCBGKJWLXMSD-UHFFFAOYSA-N 382.366 4.009 0 40 GIAB CCN(CC)c1ccc(NC(=O)Cc2cc(=O)oc3cc(OC)ccc23)c(C)c1 9705211 LYQFMCHTPTWJGA-UHFFFAOYSA-N 394.471 4.137 0 40 GIAB CCCc1cc(=O)[nH]c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1 25463021 SCDOPIMHPBPOBJ-UHFFFAOYSA-N 396.394 4.084 0 40 GIAB O=C(O)COc1ccc(NC(=O)c2ccco2)cc1-c1nc2ccccc2s1 20158041 XVUYGVQSDVRNGZ-UHFFFAOYSA-N 394.408 4.272 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1 40128931 HHUQIQMRTWZSCO-UHFFFAOYSA-N 393.468 4.123 0 40 GIAB COc1ccc(NC(=O)[C@H](OC(=O)c2cc(Cl)c[nH]2)c2ccccc2)cc1 31627805 KIUXAFWPWPFKPT-GOSISDBHSA-N 384.819 4.214 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nc(C(F)(F)F)sc2c1 20426889 YHIPAOFEYYWEGA-UHFFFAOYSA-N 380.347 4.339 0 40 GIAB COc1ccccc1OCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 848365 YARGWRQRQRKJNX-UHFFFAOYSA-N 388.876 4.413 0 40 GIAB CCOc1ccccc1OC(=O)c1cc2cc(Br)ccc2oc1=O 944960 JGGIIKWUCBBYLY-UHFFFAOYSA-N 389.201 4.173 0 40 GIAB O=C(Nc1nccs1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085129 FTZBWFSPMTXZTL-IUCAKERBSA-N 395.695 4.093 0 40 GIAB CCOc1cc(OCC)c(OCC)cc1/C=C1/N=C(c2ccccc2)OC1=O 1735325 OMXIBTONJJLOBL-SFQUDFHCSA-N 381.428 4.227 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccccc1Cl)Nc1ccc(Cl)cc1 2079613 ZFIXSVVZDYHLPX-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB CCCOc1ccc(-c2nc(N3CCN(CC)CC3)c3ccccc3n2)cc1 2248570 ZOLMEEUAYFDNTQ-UHFFFAOYSA-N 376.504 4.228 0 40 GIAB Cc1ccc(-c2nn(CCC(=O)N(C)c3ccccc3)c(=O)c3ccccc23)cc1 2259837 WMNZGVLUBBGJFH-UHFFFAOYSA-N 397.478 4.425 0 40 GIAB CCCCc1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCCC2 2281400 UWDLXBFJIGKNQR-UHFFFAOYSA-N 386.546 4.038 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccs1 2379541 AAYLIVVUAWSPJG-UHFFFAOYSA-N 382.873 4.067 0 40 GIAB CCSc1nnc(CSc2ncccn2)n1-c1cccc(C(F)(F)F)c1 2706217 ZNASIHMLWDFSND-UHFFFAOYSA-N 397.451 4.480 0 40 GIAB CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)Nc1ccccc1-2 2740577 ZJMNGTNNXNNAOI-GOSISDBHSA-N 396.472 4.171 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(Cl)ccc1Cl 3234740 ZMPHDLZSUUYJMM-UHFFFAOYSA-N 386.256 4.200 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(OCc2ccccc2)cc1 3410870 UZZKDUDIDKNAIU-JOCHJYFZSA-N 390.483 4.426 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cc(C)oc2C)c2ccccc2)c1 3463876 BFCLVKPOWNOXJG-FQEVSTJZSA-N 379.412 4.442 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(Cl)c2Cl)N1 3678976 OUVIPANXKDIJQW-DOTOQJQBSA-N 375.255 4.251 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)c2ccc(CC(C)C)cc2)CC1 4363881 BLPOFXABFGQLSX-IBGZPJMESA-N 380.532 4.346 0 40 GIAB CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3 5163327 SYNYIRSRKXKANL-UHFFFAOYSA-N 384.548 4.220 0 40 GIAB O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cc(Cl)cc2c1OCOC2 5170943 ARSJUSREQVXVKD-UHFFFAOYSA-N 397.645 4.272 0 40 GIAB O=C([C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1)N1CCCCC1 5572652 FFTGAEPLTHFOSG-GOSISDBHSA-N 382.533 4.336 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1 6084018 QXSKTEUMNPNSBH-DNQXCXABSA-N 398.506 4.222 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 6631513 GQBDDVRZBMVOTO-ZDUSSCGKSA-N 392.377 4.096 0 40 GIAB COc1cc(C(C)=O)ccc1O[C@H](C)C(=O)Nc1ccc(Br)cc1 7200886 CEAGYXQBGARUCF-GFCCVEGCSA-N 392.249 4.066 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC[C@H]2CCCC[C@@H]21 8279669 ZPLYFHFYWQYLGQ-QAPCUYQASA-N 380.517 4.341 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8314312 LOQWHBKEYGINBE-JOCHJYFZSA-N 387.464 4.417 0 40 GIAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1 8741503 WUUWPRGNNHGCBT-UHFFFAOYSA-N 393.468 4.091 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc(Cl)c1OC(C)C 8747863 XAIDUROAEOSUIQ-UHFFFAOYSA-N 391.851 4.137 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N(Cc3ccccc3)c3ccccn3)c2O1 8780283 GLCOUVFIVZCOHO-UHFFFAOYSA-N 388.467 4.407 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(F)cccc3F)ccc21 8958862 DPHZKXYMKMNQST-UHFFFAOYSA-N 388.414 4.379 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9049194 YGUPGALPIVDFCZ-INIZCTEOSA-N 381.863 4.312 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(SC)cc2)N2CCCCC2)cc1 9647709 KRPIULHNVYOFSD-OAQYLSRUSA-N 384.545 4.374 0 40 GIAB Cn1cc(C(=O)Nc2cccc3ccccc23)c2nn(-c3ccccc3)c(=O)c-2c1 9661349 NWVRHJARFSOHQA-UHFFFAOYSA-N 394.434 4.081 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@H](C)c1ccccc1 10368572 XLNQFEUIWSSCEL-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nncn2-c2ccccc2C)c1C 12557951 ACISOCQRKVISJK-OAHLLOKOSA-N 382.489 4.087 0 40 GIAB O=C1N[C@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3cccs3)nn21 12788596 GGFUOPKUAPQORC-AWEZNQCLSA-N 382.392 4.085 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2ccccc2Cl)n(-c2ccccc2C)n1 12800424 DZSAFAFCOCVFFG-INIZCTEOSA-N 382.895 4.432 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCC2)N(Cc1ccccc1)C1CC1 12880826 MKWSDAXYCCZQNX-UHFFFAOYSA-N 375.447 4.305 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3coc(Br)c3)cc2)cs1 12920936 OMEQHXOHKHJWIO-UHFFFAOYSA-N 391.290 4.447 0 40 GIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(Cc1cn3cc(Cl)ccc3n1)C2=O 13039423 QLNZZLGNGLAHAC-UHFFFAOYSA-N 388.899 4.015 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1ccc(F)cc1)NCc1ccco1 13039756 HQEKZDXMQGAFLZ-UHFFFAOYSA-N 384.432 4.080 0 40 GIAB CCCCOc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@@H]23)cc1OC 13424809 NUFCKCSPRMSRNO-OALUTQOASA-N 375.509 4.295 0 40 GIAB biogenic O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc2nc(C(F)(F)F)[nH]c2c1 13692182 WXHXSHRPFZAVBY-UHFFFAOYSA-N 390.340 4.175 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711937 SNRLRKJPEUQBOT-GOSISDBHSA-N 394.924 4.140 0 40 GIAB O=C(Cn1cc(-c2ccccc2)[n+]2c1CCC2)Nc1ccccc1C(F)(F)F 13776318 LFQBUAVTPGJDSG-UHFFFAOYSA-O 386.397 4.046 0 40 GIAB CCOc1cc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)ccc1OC 15017841 SDJSOUKXMZZUFB-HNNXBMFYSA-N 390.277 4.159 0 40 GIAB Nc1c(Cl)cc(NC(=O)COCc2nc3ccccc3s2)cc1Cl 16490078 REXHMYZAXITQFI-UHFFFAOYSA-N 382.272 4.341 0 40 GIAB O=c1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]nc1Cc1ccccc1 16806923 LTQIZEBCQKBSMM-UHFFFAOYSA-N 380.757 4.172 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1cccc(F)c1 18235956 ANIDRRCHLJUPDK-INIZCTEOSA-N 378.234 4.385 0 40 GIAB CCCCCOc1ccc([C@@H](O)[C@H](CN2CCOCC2)c2ccccc2)cc1 19314211 TXAXLUUOZDHBRR-DNQXCXABSA-N 383.532 4.405 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C4=CCCCC4)C3)cc2n1 19522356 FCWSDDXOBFXHJN-AWEZNQCLSA-N 392.425 4.127 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19557862 BKJZQPBADQPESH-SFHVURJKSA-N 382.439 4.117 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)COc2ccc(Cl)cc2Cl)cc1 20456036 RDNQZUZBMDSCMI-UHFFFAOYSA-N 390.270 4.183 0 40 GIAB Cc1noc(C)c1COc1ccccc1C(=O)NCC1(c2ccccc2)CC1 21047861 ITFCWAVIFRXLIS-UHFFFAOYSA-N 376.456 4.332 0 40 GIAB Cc1ccc(-c2nnc(SCc3cc(=O)c4cc(C)ccc4[nH]3)n2C)cc1 21098740 NXMLPQQTQOLPGZ-UHFFFAOYSA-N 376.485 4.233 0 40 GIAB Cc1cc(NC(=O)CCOc2ccccc2)n(-c2nc3c(F)cccc3s2)n1 21685381 JAILWWWEPTWXEI-UHFFFAOYSA-N 396.447 4.337 0 40 GIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1nnc(CC(C)C)s1 21747299 WYBOFYAKTROBAC-UHFFFAOYSA-N 390.490 4.204 0 40 GIAB COc1cccc(CNCCN(C)C)c1OCc1ccc(Cl)cc1Cl 22075206 YTGIIRWIHOCROU-UHFFFAOYSA-N 383.319 4.232 0 40 GIAB CC(C)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1 23137944 DEJSSMQEOCZUQK-UHFFFAOYSA-N 393.512 4.367 0 40 GIAB CSc1ccc(CN(C)S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 24368128 PFKQVROYLQFVSA-UHFFFAOYSA-N 391.436 4.128 0 40 GIAB Cc1cc(CNC(=O)c2nccnc2-c2nc3ccccc3s2)ccc1F 24872655 PAVXGFBQJXZWAG-UHFFFAOYSA-N 378.432 4.131 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 25613997 OFIMYMJXEWCOPN-INIZCTEOSA-N 383.469 4.087 0 40 GIAB CN(C)[C@@H](CNC(=O)/C=C/c1cc(Br)ccc1F)c1ccsc1 25811496 OBRALUZRTRPOHV-GIZXNFQBSA-N 397.313 4.082 0 40 GIAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1cccc2ccccc12 27530295 JVIPUVYHSNIMFX-QFIPXVFZSA-N 394.902 4.297 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1c(F)cccc1F)CC(O)=N2 32096676 FICNXZBTWDFTRK-SECBINFHSA-N 375.766 4.026 0 40 GIAB O=C(Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1)c1ccccn1 32907117 JBJKPCZBHKJHPW-UHFFFAOYSA-N 379.363 4.280 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1 33614388 SQABJBYZTXCNRC-UHFFFAOYSA-N 380.469 4.459 0 40 GIAB Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)Nc1ccc2c(c1)OCO2 38668607 VKSYGUGXODHEQR-UHFFFAOYSA-N 399.447 4.351 0 40 GIAB CC(=O)Nc1ccc(CNCc2ccc(CN3C[C@@H](C)C[C@H](C)C3)cc2)cc1 47721623 VIVBXINZMNMIBM-OALUTQOASA-N 379.548 4.413 0 40 GIAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1ccccc1 49006714 DDJDEKLXOHDNFK-UHFFFAOYSA-N 384.892 4.473 0 40 GIAB COc1ccc(OCc2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1 54982777 IPGRAYBUDDEAFS-UHFFFAOYSA-N 395.528 4.053 0 40 GIAB Cc1cc(=O)[nH]c(-c2ccc(NC(=O)CCc3ccc(C)c(Cl)c3)cc2)n1 58014749 NZXCNPFYLQTSDI-UHFFFAOYSA-N 381.863 4.278 0 40 GIAB O=C(NCc1ccco1)c1cc2ccccc2o/c1=N\c1ccc(F)c(F)c1 67295450 KWJPSXJYJGPLPZ-DAFNUICNSA-N 380.350 4.466 0 40 GIAB O=C1NC(=O)c2cc(NC(=O)N3CCC[C@@H]3c3cccc4ccccc34)ccc21 68649849 MYYHEOKLEMAQHS-HXUWFJFHSA-N 385.423 4.092 0 40 GIAB NC(=O)c1cc(Cl)ccc1OC(=O)c1cc2c(s1)-c1ccccc1OC2 71795990 ZODUMMPTHWPTHM-UHFFFAOYSA-N 385.828 4.279 0 40 GIAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc2c(c1)OCCO2 72229937 FNDGUCVFLGWWPN-NRFANRHFSA-N 395.842 4.445 0 40 GIAB COC(=O)[C@@H]1C[C@H](Oc2ccccc2-c2ccccc2)CN1C(=O)OC(C)(C)C 72233849 ZTBMCIHJBNUYNF-HKUYNNGSSA-N 397.471 4.283 0 40 GIAB COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccccc2Cl)cc1 72312875 DYJNLWOBWFYLPQ-UHFFFAOYSA-N 394.905 4.201 0 40 GIAB Cc1ccccc1-c1cncc(C2CCN(C(=O)COc3ccccc3)CC2)n1 72359471 MLJVLKLMFRGHLY-UHFFFAOYSA-N 387.483 4.237 0 40 GIAB C[C@H](c1ccc(F)c(Cl)c1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 78822156 KMXCDGBGQWXGCG-CYBMUJFWSA-N 380.895 4.038 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 79494764 WFKGDWGDNQLDRF-RXVVDRJESA-N 398.547 4.024 0 40 GIAB c1ccc2c(c1)OC[C@@H](c1nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s1)O2 80346305 IBDLQMZHYMWVBQ-CQMMPMSNSA-N 394.500 4.166 0 40 GIAB O=C(COC(=O)[C@H]1C[C@@H]1c1ccco1)Nc1c(Cl)cccc1C(F)(F)F 84339074 TWZIRBYMOHIWDT-UWVGGRQHSA-N 387.741 4.237 0 40 GIAB O=C(NCCNC(=O)NC1CCCCC1)Nc1sc2ccccc2c1Cl 89866549 HJAAZUQTCPAZHO-UHFFFAOYSA-N 394.928 4.308 0 40 GIAB CN(C)c1ccc(CCNC(=O)c2ccsc2NC(=O)c2cccs2)cc1 95958863 KRXUTKWVCUOWPG-UHFFFAOYSA-N 399.541 4.100 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1Cl 106764079 PMZLIOLVYRHAJW-ATVHPVEESA-N 389.860 4.464 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118931168 CQNXXURIGGLIOE-AYNVCCPXSA-N 376.537 4.281 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219295435 RITPATXEJSDZSO-BEFAXECRSA-N 383.488 4.444 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccccc1 219674957 SSGKJJYRDVYRHS-AWEZNQCLSA-N 394.334 4.266 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccnc1 222819265 BXSIHJWNWWNDQR-LEWJYISDSA-N 391.544 4.265 0 40 GIAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)cc1 222842236 QJSXPTDMDKODRC-SFTDATJTSA-N 392.528 4.262 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223128666 UQAWZTKRXWYTQW-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 223607572 QWGSXLMHGWGXLE-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 224087106 WOVMDVJAWAXKDM-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C 224114385 ATHZKKLDVSWDHD-FQEVSTJZSA-N 380.532 4.117 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1cc(C)cc(C)c1C 224275292 OEIGHHCNXKMUIM-FQEVSTJZSA-N 383.488 4.108 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@H](Oc2ccc3ccccc3n2)C1 225738132 NGZNQCNLHYQOHE-IBGZPJMESA-N 378.497 4.148 0 40 GIAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCOC)nc1 225906482 ADTRTBIUAUAXME-UHFFFAOYSA-N 380.529 4.303 0 40 GIAB C[C@H](CN1CCC[C@@H]([C@H](NC(=O)C2CC2)c2ccccn2)C1)c1ccccc1 248139687 BIKSJRSBRCTGDK-AAIMPIBUSA-N 377.532 4.165 0 40 GIAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CCC23OCCO3)C1 253617372 WVWLZTRPYHOEKB-BZDFKLGJSA-N 376.537 4.092 0 40 GIAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)cs1 257215468 CQFREJHZZXUYBS-SHTZXODSSA-N 396.516 4.459 0 40 GIAB CC1(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)CCC1 257238605 HLUHITXSMZTSBF-HOJAQTOUSA-N 398.526 4.023 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257285926 PJLJYCBLFLWPDZ-QGZVFWFLSA-N 384.867 4.020 0 40 GIAB CCC[C@H]1CCN(C(=O)CCc2c(C)noc2C)C[C@H]1Nc1cccc(F)c1 257308862 TYMXITXTBNELDO-LAUBAEHRSA-N 387.499 4.492 0 40 GIAB CC(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCC[C@H]2C)n1 260737610 MDQJSGWEGRVRHV-OAHLLOKOSA-N 385.537 4.343 0 40 GIAB CCCc1sc(NC(=O)c2ccncc2)nc1-c1ccc(OC)c(OC)c1 408836005 PCQCRACBVUJIJQ-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB CCc1nnc(CN2CCCc3cccc(NC(=O)NC4CCCCC4)c32)o1 585138602 LQQCZWIERVEUJT-UHFFFAOYSA-N 383.496 4.039 0 40 GIAB O=C(/C=C/c1ccco1)N1CCCC[C@@H]1c1csc(Nc2ncccn2)n1 585292396 LRGLSZLJIIOOFH-KXPUMZMLSA-N 381.461 4.037 0 40 GIAB O=C(NCc1cccc2ccccc12)N1CC[C@@H](Oc2cnc3ccccc3n2)C1 618255495 RCYSYFBOKMAELX-LJQANCHMSA-N 398.466 4.146 0 40 GIAB COc1cc(C(=O)Nc2cc(CCc3ccccc3C)[nH]n2)cc(OC)c1C 1644089047 MYFLYWRBBLCOSV-UHFFFAOYSA-N 379.460 4.081 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C2CCSCC2)CC1 1888914268 RIPVAGDMDLRRGL-UHFFFAOYSA-N 380.557 4.397 0 40 GIAB O=C(Cn1c2ccccc2n2nc(-c3ccco3)nc12)c1ccc(Cl)cc1 729052 ZLJBZBJFQYLGCE-UHFFFAOYSA-N 376.803 4.480 0 40 GIAB Cc1cc(NC(=S)NC(=O)C(C)C)cc(-c2nc3ccccc3s2)c1O 2202155 CEFZZYXDYRULMU-UHFFFAOYSA-N 385.514 4.446 0 40 GIAB COCCNc1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 2333868 QHCCAMLSBBNOJE-UHFFFAOYSA-N 386.521 4.273 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(Br)c(C)c1 3192524 ACILJCCLAIJJSQ-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB CC(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 3279052 IGDASMODWDYKJY-VIFPVBQESA-N 384.288 4.466 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc(Br)s1 3307877 AQBROOUCUSORQI-UHFFFAOYSA-N 395.608 4.482 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCc1ccc(Cl)cc1 3368252 JBUVVJLDAQKLKJ-UHFFFAOYSA-N 393.870 4.309 0 40 GIAB Cc1ccccc1CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 4328307 CCUSLTWXXAZMTN-UHFFFAOYSA-N 385.470 4.120 0 40 GIAB Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1 4392397 RIVPPMKEBJWBQL-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 4494987 RFUVYJONDOYMOR-CZUORRHYSA-N 385.485 4.159 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)N(C(C)=O)c3ncnn32)cc1 4816775 UDBGAAAQQMQSNW-OALUTQOASA-N 382.851 4.027 0 40 GIAB Cc1cc(O)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccco1 4851077 HTQMOMWZHPUYOS-UHFFFAOYSA-N 393.226 4.063 0 40 GIAB CCc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(OC)cc3)nc1n2C 4856324 KMFYHWMYFKCQJX-UHFFFAOYSA-N 392.484 4.063 0 40 GIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)C12CC3CC(CC(C3)C1)C2 5018268 YKUTYWCRAPLDCW-UHFFFAOYSA-N 398.484 4.343 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc3ccccc3o2)ccc1C 5443682 BASHGLXXROIQAC-UHFFFAOYSA-N 386.473 4.024 0 40 GIAB COc1ccc(CNC(=O)C2(CC(=O)Nc3ccc(C)cc3)CCCC2)cc1 5937944 NFMGQCMWGISIKY-UHFFFAOYSA-N 380.488 4.209 0 40 GIAB C[C@H](NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12)c1ccccc1 6099585 OQNSOZBJZDKFHT-JTQLQIEISA-N 381.288 4.006 0 40 GIAB COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1OC 6406517 DRINDMGSCCKLMG-INDWDQIESA-N 380.440 4.020 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc2c(cc1OC)CCCC2 6439039 YSRBXKPBOXECPP-LJQANCHMSA-N 384.501 4.342 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)c2nn(C)c(=O)c3ccccc23)C(C)C)cc1 6605845 ZYTUWPURACNLHB-FQEVSTJZSA-N 377.488 4.184 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2oc3cc(C)ccc3c2C)cc1OC 6758393 RGLZPMAPWXOLEW-UHFFFAOYSA-N 393.399 4.369 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(N2CCCC2=O)cc1 7491816 BGDHMWTXTFHQPM-UHFFFAOYSA-N 397.525 4.237 0 40 GIAB Cc1sc2ncnc(Sc3nnc(-c4ccc5c(c4)OCO5)o3)c2c1C 8198315 WXMHBUHEKOASOC-UHFFFAOYSA-N 384.442 4.238 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)o1 8428062 BUGHXVLCCPPNSW-GJZGRUSLSA-N 399.491 4.494 0 40 GIAB CC(C)c1cc2c(cc1S(=O)(=O)O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 8665262 IWCWQNVIUXZOMJ-YZGWKJHDSA-N 380.506 4.152 0 40 GIAB C[C@H]1CCCN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)C1 9054215 QYWRXIMLPPPJND-INIZCTEOSA-N 377.440 4.097 0 40 GIAB biogenic O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 9232178 BPNFNMFRRCHLDE-NSHDSACASA-N 393.668 4.094 0 40 GIAB COc1ccc(-c2cs/c(=N\c3cc(C)cc(C)c3)n2CCO)cc1OC 9317503 OBSPMMXUDGACJS-DQRAZIAOSA-N 384.501 4.075 0 40 GIAB Fc1ccc(OCc2nc(CSc3nnnn3C3CCCC3)cs2)cc1 9512374 UTWAYQMLXVGJME-UHFFFAOYSA-N 391.497 4.255 0 40 GIAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccccc1 10037699 LLMOTGODNLVBOU-CABCVRRESA-N 398.507 4.393 0 40 GIAB CC(=O)Nc1ccc(N[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl 10943691 KCCHIRJKEDCCFG-MPKHZURXSA-N 389.927 4.184 0 40 GIAB COc1ccc2c(c1)N[C@@]1(CCCN(C(=O)[C@H]3CC=CCC3)C1)c1cccn1-2 12117305 OESVXDDTYGKPCM-GAJHUEQPSA-N 377.488 4.085 0 40 GIAB Cc1nc(-c2ccccc2)c(CC(=O)NCc2nc(-c3ccccc3)no2)s1 12202542 GYODHYBRHSQYKU-UHFFFAOYSA-N 390.468 4.027 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)cs2)cc1 12540779 NLSLMMKRRXNRQO-ZDUSSCGKSA-N 392.484 4.115 0 40 GIAB CCn1c(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)nnc1C1CC1 12778696 DTDSGSBLVYWNDD-UHFFFAOYSA-N 399.501 4.026 0 40 GIAB CC(C)CCN1C(=O)c2ccc(C(=O)N(C)[C@H](C)c3ccccc3)cc2C1=O 12976787 NTGVWEHSPXZFKV-MRXNPFEDSA-N 378.472 4.162 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@@H](C)c2ccccc2C)c1 12997122 LHYHSINTGNPXLN-LAUBAEHRSA-N 382.504 4.027 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)cc1 13695268 VQYRUQSNNNHJKV-UHFFFAOYSA-N 380.488 4.202 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715195 WDLGBFQRIZFHOK-IBGZPJMESA-N 392.496 4.132 0 40 GIAB Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)c(Cl)c1 14085941 RXBHGXQJDHYJMO-UHFFFAOYSA-N 377.893 4.374 0 40 GIAB O=C(COc1ccc(C2SCCCS2)cc1)NCc1ccccc1F 14117708 XNUCPDAWLYWQIM-UHFFFAOYSA-N 377.506 4.390 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 17200475 LSNDCNGYHRZMLU-UHFFFAOYSA-N 378.334 4.018 0 40 GIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1 19169719 CCTBTKCFLDRGBG-UHFFFAOYSA-N 388.514 4.141 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)N(CC)CC)C1 19498479 YPVNNZMSMJYUIK-QHCPKHFHSA-N 398.572 4.455 0 40 GIAB COc1cc2c(cc1CN[C@H](Cc1cccs1)c1nccs1)OCCO2 19550634 GPTYYCBYUBKNEE-OAHLLOKOSA-N 388.514 4.058 0 40 GIAB Cc1ccc(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)cc1N1CCCCC1 19663955 OWIUYVZMIBZDOU-JOCHJYFZSA-N 393.531 4.202 0 40 GIAB Cc1cccc2c(C(=O)N[C@@H](C)c3cnn(C)c3C)cc(-c3cccnc3)nc12 19716689 IRTYHQCCCLONSX-HNNXBMFYSA-N 385.471 4.138 0 40 GIAB O=C(CCC1CCCCC1)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1 19796406 ANLSQZABBIYUMO-UHFFFAOYSA-N 385.489 4.440 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)cc1OC 20633044 NWVPWQRQZFKUDF-QGZVFWFLSA-N 376.456 4.419 0 40 GIAB CCC(=O)N1CCCc2cc(NC(=O)Nc3ccc(OC)c(OC)c3)ccc21 22504780 SPLLARQGHJVVBY-UHFFFAOYSA-N 383.448 4.037 0 40 GIAB Cc1cccc(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)c1C 22931455 LQLHNPLEGDNRSX-UHFFFAOYSA-N 393.556 4.274 0 40 GIAB Cc1sc2nc(SC[C@@H]3CCCO3)[nH]c(=O)c2c1-c1ccc(F)cc1 24828792 ZVGOBLGKZOGHQG-ZDUSSCGKSA-N 376.478 4.370 0 40 GIAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2SC2CCCC2)Oc2ccccc21 25266474 GQMBDMLGJPCNER-FQEVSTJZSA-N 396.512 4.474 0 40 GIAB O=S(=O)(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccc2ccccc2c1 28220261 BNPLHBQCSZDFEH-UHFFFAOYSA-N 383.860 4.480 0 40 GIAB CCc1ccc(Nc2nnc(SCc3ccc(OC)cc3)n(CC)c2=O)cc1 28536690 GGOMMIMFEQOHAY-UHFFFAOYSA-N 396.516 4.265 0 40 GIAB C[C@@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1cccs1 32752916 HPERAFSEMJFPLG-SNVBAGLBSA-N 386.477 4.281 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2cccc(-c3nc(C(C)C)no3)c2)cc1 33012552 QYSASAIFFHPGDO-UHFFFAOYSA-N 379.416 4.080 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2cccc(F)c2)n1)N1CCCCCC1 33325279 RVRLUJYINJEPDK-UHFFFAOYSA-N 395.434 4.324 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccccc1Cl 36353786 UFGINPPJCCBXFV-UHFFFAOYSA-N 379.844 4.082 0 40 GIAB CCOc1ccc(CCNC(=O)c2cc(Cl)c(Cl)n2C)cc1OCC 40086505 CEQQEUBBDCDLST-UHFFFAOYSA-N 385.291 4.102 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1 44911852 SZHVBUKDGDPLCM-LJQANCHMSA-N 398.478 4.162 0 40 GIAB CCOc1cccc(CNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c1 44919696 HYQMIBFHXGEKOX-IBGZPJMESA-N 386.923 4.267 0 40 GIAB Cn1ccnc1CSc1nnc(Nc2cccc(Br)c2)s1 48356463 GOVZCXMSTZRJRA-UHFFFAOYSA-N 382.312 4.070 0 40 GIAB C[C@@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1nc(-c2ccc(F)cc2)no1 50137967 IVAGLFFHFPSETD-FZKQIMNGSA-N 380.423 4.266 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCCC2)OCN(Cc1ccncc1)C3 57128859 SLYFEOPWPCKGIL-UHFFFAOYSA-N 382.847 4.072 0 40 GIAB O=C(Nc1nc2c(s1)CCCC2)C1(c2ccc(Cl)cc2)CCOCC1 57194452 CQATWLOVPULQMZ-UHFFFAOYSA-N 376.909 4.362 0 40 GIAB CC(C)c1cccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)c1 57507997 LSELWWOPSOPXMY-UHFFFAOYSA-N 377.469 4.373 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)Nc3nc(C)c(-c4ccccn4)s3)cc2c1 58160293 UADIZMQTSZBQLY-UHFFFAOYSA-N 394.456 4.264 0 40 GIAB O=C(Oc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2Cl)[nH]n1 58406601 FKJGCHMGSDJWPP-UHFFFAOYSA-N 381.819 4.076 0 40 GIAB CN(Cc1ccccc1OCC(F)(F)F)[C@H]1CCN(c2ccccc2F)C1=O 72304892 BMWVWNUYZYWTRU-KRWDZBQOSA-N 396.384 4.004 0 40 GIAB O=C(Nc1cccc(CN2CCC(O)CC2)c1)c1csc(-c2ccsc2)n1 72314240 KSBOUXUYMDIMRK-UHFFFAOYSA-N 399.541 4.081 0 40 GIAB CCCCn1cc([C@H]2CC(=O)N(c3cccc(OC)c3)C2=O)c2ccccc21 94255361 FYCSKACEPSDNKH-LJQANCHMSA-N 376.456 4.497 0 40 GIAB biogenic C[C@H]1C[C@@H](CNc2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CCO1 95458007 JAWIOMALASRWHI-RYUDHWBXSA-N 392.290 4.325 0 40 GIAB CCCCOc1c(/C=C2/N(C)c3ccc4ccccc4c3C2(C)C)c(=O)c1=O 96346847 MHBZRPLFHHNVQA-XMHGGMMESA-N 375.468 4.383 0 40 GIAB CCCc1cc2c(cc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1)OCO2 98064843 SFKWWDOWZWVCHE-CMDGGOBGSA-N 379.865 4.434 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1ccc2c(c1)CCC2 98211291 KVUCRZGPJZWXTQ-UHFFFAOYSA-N 384.439 4.333 0 40 GIAB C[C@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)[C@@H]2C1 100478320 BHABKFZVSPMSAA-FPMFFAJLSA-N 387.819 4.078 0 40 GIAB O=C(N1CCC(c2noc3cc(F)ccc23)CC1)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100773763 NYAYMZLLEDXRON-XIOXLVNTSA-N 398.478 4.004 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 101612262 SYFPIMIOJSGUNS-BETUJISGSA-N 392.908 4.013 0 40 GIAB COc1ccc(Br)c(C(=O)N2CCS[C@@H](c3ccco3)CC2)c1 207005305 UKMUBIHSMSKZEO-MRXNPFEDSA-N 396.306 4.371 0 40 GIAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)S1 212841613 ZHTWLVLIEMMKTH-OQLLNIDSSA-N 390.258 4.352 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2CC)c(Cl)c1 216309354 BUZWXCOHVYUQFM-CYBMUJFWSA-N 375.852 4.485 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222783619 LLXDWMYPZKYYOR-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 222814539 ZOUZUSYYECQKTL-KBPBESRZSA-N 382.352 4.287 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222965039 XCCSNOOPIKOALH-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 223923252 UXDBLYDVXNQVTM-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)CC1 224330902 BAIUSZXADZDUPE-UHFFFAOYSA-N 386.923 4.381 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccc(CN2CCCC2)c1 224627172 CTYSWJDWQFSRLV-NRFANRHFSA-N 386.923 4.410 0 40 GIAB O=C(O)C[C@H](NC(=S)Nc1ccc2sncc2c1)c1cccc(Cl)c1 225215166 XNHNILTVBLJVCU-AWEZNQCLSA-N 391.905 4.452 0 40 GIAB O[C@@H]1[C@@H](Cc2ccc(OC(F)F)cc2)SC(=S)N1Cc1ccccc1 225392903 GIQPGEWJDFGHGH-HZPDHXFCSA-N 381.469 4.051 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 225488964 PBDJVIRAKFSZOB-UGKGYDQZSA-N 396.531 4.096 0 40 GIAB O=C(NCCCc1ccco1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225589576 MAJUVHVEOJWFJI-UHFFFAOYSA-N 378.875 4.033 0 40 GIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 225599148 BXZZXHUEFBWOJE-OGWHTMIXSA-N 390.464 4.425 0 40 GIAB CCOC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccccc2)ccc1Cl 225783745 HUDDQRLJNMYAGF-ZDUSSCGKSA-N 392.908 4.271 0 40 GIAB Cc1cccc(C2(NC(=S)Nc3ccc(C(=O)N(C)C)cc3)CCCC2)c1 225871325 QKCKNEIZHLEETK-UHFFFAOYSA-N 381.545 4.453 0 40 GIAB Cc1nccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257207973 BKDVUPLGLJZTNT-IBGZPJMESA-N 396.878 4.385 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257223338 DWXFXCQRUOQZCZ-SFHVURJKSA-N 382.851 4.076 0 40 GIAB CCCCc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257230452 GCKXHKIAXNKFCF-FQEVSTJZSA-N 396.466 4.448 0 40 GIAB Fc1c(Br)cc(C(F)(F)F)c(F)c1I 258830984 JHPMAGUDKAFNID-UHFFFAOYSA-N 386.883 4.351 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c1 408627740 NJJZCQBUORLBOJ-UHFFFAOYSA-N 388.798 4.494 0 40 GIAB O=C1N/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)N1Cc1ccc(Cl)cc1 408933691 KCSQHSPYIOTLOJ-NSIKDUERSA-N 397.645 4.445 0 40 GIAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1ccccc1Cl 409157490 UZBVCBXPIOITEZ-UHFFFAOYSA-N 393.925 4.114 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(C)cc3C)C2=O)cc1 409244974 LNLVTNVICQRQFX-KGENOOAVSA-N 385.467 4.495 0 40 GIAB CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(C(=O)C1CC3(CCC3)C1)CC2 515061639 GKKHFONZGSADJO-LJQANCHMSA-N 386.561 4.058 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NCc2cn(C(C)(C)C)nn2)cc1Cl 559999375 SXEMXEFKARFWDG-AWEZNQCLSA-N 389.931 4.313 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@]3(CCCN3c3ncc4ccccc4n3)CC2)o1 585100440 KNPCVQUOGZLFMT-QHCPKHFHSA-N 390.487 4.197 0 40 GIAB CS(=O)(=O)c1cc(NC(=O)N[C@@H]2CCCc3ccc(Cl)cc32)ccc1F 626579111 ZKCFUHSUPRMRJD-MRXNPFEDSA-N 396.871 4.082 0 40 GIAB Cc1c(Br)cccc1C(=O)N1CC(n2c(C)nc3ccccc32)C1 1775974207 MXCAWIPXGKPDGL-UHFFFAOYSA-N 384.277 4.113 0 40 GIAB CCOC(=O)c1cc2sccc2n1CC(=O)Nc1cc(Cl)ccc1OC 1338065 DPNWFMKQNSJOOF-UHFFFAOYSA-N 392.864 4.180 0 40 GIAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(C(=O)c1ccco1)c1ccccc1 1379933 CSKYTUVTTXQITQ-HXUWFJFHSA-N 378.428 4.320 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 2887621 PNZYMBXXSGKJJY-UHFFFAOYSA-N 396.299 4.362 0 40 GIAB COc1cc(/C=C/C(=O)OCc2nc3ccccc3s2)cc(OC)c1OC 3276619 CZDMHHLHASPFFR-CMDGGOBGSA-N 385.441 4.079 0 40 GIAB Cc1ccc(C)c(-c2nnc(OCC(=O)NC3CCCC3)c3ccccc23)c1 3459145 JBVZPGGTNFCIHP-UHFFFAOYSA-N 375.472 4.351 0 40 GIAB CC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 4066384 SHEGXKQQQJYNOU-OCVORMKJSA-N 376.884 4.336 0 40 GIAB O=C(CSc1ccc(-c2ccccc2)nn1)Nc1nc2ccccc2s1 4355418 CYBDJIBFCWQBCM-UHFFFAOYSA-N 378.482 4.484 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 4550409 OPZGDINYPYHSBB-AWEZNQCLSA-N 384.451 4.123 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@@H]1CC(c3ccc(C)cc3)=NN12 5295921 OQMINVJMHHVQQG-QFIPXVFZSA-N 389.499 4.186 0 40 GIAB Cc1ccccc1-c1nnc(SCc2cc(=O)oc3c(C)c(O)ccc23)o1 5434730 AOGROAHEVKNLOL-UHFFFAOYSA-N 380.425 4.458 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl 6065008 GTAIIWPJFMWWAU-ZZXKWVIFSA-N 385.634 4.237 0 40 GIAB Brc1ccc(OCCSc2nnc3[nH]c4ccccc4n23)cc1 6506935 FOYHVDHDZNWJSG-UHFFFAOYSA-N 389.278 4.144 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccnn2C2CCCCC2)c1 6604421 VBXUIQPWZNXEEW-UHFFFAOYSA-N 378.270 4.412 0 40 GIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7401065 SLQFSHGBOXJPCC-UKRRQHHQSA-N 376.378 4.254 0 40 GIAB Cc1ccc(NC(=O)COC(=O)Cc2ccccc2Cl)c(Br)c1 7535842 OIFBRJAPEPUBME-UHFFFAOYSA-N 396.668 4.135 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(Br)cc2)CC1=O 7929435 UXQWSNZCZQVWAT-CQSZACIVSA-N 388.261 4.024 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2 8278283 CNUIOKVCFBRQEO-UHFFFAOYSA-N 398.846 4.395 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1nc2ccccc2s1 8405927 DFQCCFFUAVTEDV-KRWDZBQOSA-N 394.496 4.364 0 40 GIAB Cc1nc2sc3c(=O)n(Cc4ccccc4)cnc3c2c2c1COC(C)(C)C2 8990659 FLTKGSAXJGFLMM-UHFFFAOYSA-N 391.496 4.214 0 40 GIAB Cc1ccc(N2C[C@H](CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1 9040543 KWFPMAFWEQVDJS-AWEZNQCLSA-N 391.393 4.188 0 40 GIAB COC(=O)c1sc2nc(-c3ccccc3)nc(C)c2c1NC(=O)N1CCCC1 9184267 OUDKAPVIAPLBSP-UHFFFAOYSA-N 396.472 4.081 0 40 GIAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)cc1 9646500 YBWUZFSSEKVLAB-UHFFFAOYSA-N 397.424 4.157 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1cccc3ccc(C)nc13)O[C@H](C)C2 10900759 XHKVQPCOXYKMDB-OAHLLOKOSA-N 392.455 4.283 0 40 GIAB Cc1c(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cnn1-c1ccccc1 11418884 GFSPZICIBPYVKI-UHFFFAOYSA-N 394.862 4.213 0 40 GIAB COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c(OC)cc1Cl 11613732 SFDCPPAUIHQQIK-UHFFFAOYSA-N 383.897 4.392 0 40 GIAB Cc1cc(C)n(C[C@H](O)CN(Cc2ccco2)Cc2c(C)oc3ccccc23)n1 12185966 UYPYIGXAJLENNY-LJQANCHMSA-N 393.487 4.211 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 12761137 PWFJBYYEEWTGGL-UHFFFAOYSA-N 377.488 4.342 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1 12768323 UFWAODPKFDVLAX-MRXNPFEDSA-N 386.879 4.012 0 40 GIAB CC(C)c1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 12903246 DQISDSMCHSLFEH-BTYIYWSLSA-N 394.519 4.294 0 40 GIAB C[C@@H](NC(=O)CSc1nncc2ccccc12)c1ccc2c(c1)CCCC2 12903551 OLBRJNBUHSZNDH-OAHLLOKOSA-N 377.513 4.478 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2ccccc2Cl)n(-c2ccccc2C)n1 12974838 XTZLZBBWCHTBFU-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB CCc1ccc([C@@H](NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C(C)C)cc1 12988615 NOHKYEGKYXQKES-QFIPXVFZSA-N 389.499 4.032 0 40 GIAB COc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccccc2)cc1 14609665 QLTNBJCUJJWZQG-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB COC(=O)c1c(NC(=O)Cc2csc(-c3ccccc3)n2)sc(C)c1C 14651663 MSURUVRYWFEOFO-UHFFFAOYSA-N 386.498 4.456 0 40 GIAB COc1cc(C)c(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1C(C)C 15012298 OLDVCRDLAFXGSC-ODLFYWEKSA-N 382.435 4.359 0 40 GIAB CC[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccc(C)cc1 15301174 KFGFQGSULJITOG-NHCUHLMSSA-N 394.515 4.171 0 40 GIAB CCC[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1 15301272 KTKPLEQZKVNFIT-NHCUHLMSSA-N 394.515 4.252 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(C)[C@@H](C)c2ccccc2)c1 15312670 GBLVEHXGTCVVAT-LAUBAEHRSA-N 382.504 4.060 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@@H](C)c2ccccc2C)c(OC)c1 15367077 BEYUVOVOQMVXOX-UWJYYQICSA-N 382.504 4.027 0 40 GIAB CN1[C@H]2CC[C@@H]1CC(NCC(=O)N1c3ccccc3Sc3ccccc31)C2 16248953 MNQJAPRDZQBWJP-ALOPSCKCSA-N 379.529 4.031 0 40 GIAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 16713257 NSGBFSUWFHSTNN-BOPFTXTBSA-N 384.432 4.063 0 40 GIAB CCC[C@@H](C(=O)Nc1nc(-c2cnn(CC)c2C)cs1)n1nc(C)cc1C 19501830 DOFCZUPPEFYVKI-KRWDZBQOSA-N 386.525 4.128 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1c[nH]c(=S)n1-c1ccccc1 21923935 NBLKUUMJQJHKLS-UHFFFAOYSA-N 389.427 4.408 0 40 GIAB CCOc1c(Br)cc(CNCCc2ccc(OC)cc2)cc1OC 22074643 NZFLAVLEYXNFOY-UHFFFAOYSA-N 394.309 4.197 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)c(C)s2)nc1 22963083 IJBQRWPRUMUADC-UHFFFAOYSA-N 395.484 4.478 0 40 GIAB C[C@H](NS(=O)(=O)c1ccccc1OC(F)(F)F)c1cccc(Cl)c1 23396376 ZLAYJYWWBYBPCL-JTQLQIEISA-N 379.787 4.278 0 40 GIAB O=C(COC(=O)c1ccc(-c2ccc(F)cc2)s1)Nc1cccnc1Cl 24282933 ZMSUTQRTJNWXLP-UHFFFAOYSA-N 390.823 4.398 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)CSc2nc(C)cc(C)n2)cc1 24392373 NFSOQVZBSHIART-LJQANCHMSA-N 385.533 4.338 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)OCc1ccc(Cl)c(Cl)c1 25115729 IIMJKJDGWVABDX-UHFFFAOYSA-N 378.255 4.406 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 26556215 YZWDTPSFPOPNQD-WPBGYSLVSA-N 385.529 4.278 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1csc(-c3ccc(F)cc3)n1)OCO2 26769897 JXDDKORGSCCSIH-UHFFFAOYSA-N 384.388 4.133 0 40 GIAB CCn1c(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)nc2ccccc21 26867083 SPNARUPWMJDUBI-UHFFFAOYSA-N 382.851 4.089 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)NC1CCCCC1 28306091 MSMOUBNVUFNIDP-UHFFFAOYSA-N 378.423 4.269 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](C(=O)N2CCC(CCc3ccccc3)CC2)C1 30617738 MVFQCAJQKFQPQV-NRFANRHFSA-N 394.515 4.003 0 40 GIAB O=C1CCSc2ccc(C(=O)NCCCc3nc4ccccc4s3)cc2N1 31677732 QQSCABPHJPWEOU-UHFFFAOYSA-N 397.525 4.093 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3cccc(Cl)c32)c1 32073843 UKRSXSWZFYNLTM-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@H](c2c(Cl)cccc2Cl)C1 32095402 SOWFQKFTXUXQIH-VIFPVBQESA-N 384.288 4.410 0 40 GIAB O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@H]1COc2ccccc2O1 32903652 OTKZRCXVTZNIMT-OAHLLOKOSA-N 387.741 4.060 0 40 GIAB NC(=O)c1cc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1F 33065413 OGJHXKYGLPMEGA-UHFFFAOYSA-N 394.368 4.394 0 40 GIAB CN(CCOc1ccc(Cl)cc1)C(=O)CCCc1nc(-c2ccccc2)no1 40012184 HGTVQSGRZXBOSI-UHFFFAOYSA-N 399.878 4.250 0 40 GIAB C[C@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)C[C@@H](C)O1 40073318 BSEGAPLBAYNURY-BETUJISGSA-N 393.409 4.018 0 40 GIAB O=C([C@@H]1CCCN(c2cnccn2)C1)N(Cc1cccs1)Cc1cccs1 45714328 HJZNCXROBLYLSW-MRXNPFEDSA-N 398.557 4.045 0 40 GIAB Cc1ccccc1OCCC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 46445764 WGCNXQQQXPHYKO-NRFANRHFSA-N 389.499 4.203 0 40 GIAB CC(C)n1ncc2cc(NC(=O)N3CCC(OCc4ccccc4)CC3)cnc21 48063827 UAAFIUABONQZRX-UHFFFAOYSA-N 393.491 4.225 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCc2cc(OC(F)F)ccc21 58312094 ROSRQJDPHUBPQE-UHFFFAOYSA-N 381.762 4.263 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)/N=c2\[nH]c3ccccc3n2C2CCCCC2)c1C 58369893 PLTXEVMKSQAEOC-UHFFFAOYSA-N 378.476 4.363 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 58378097 SMDLCPUAVIAOHU-INIZCTEOSA-N 389.421 4.444 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCOc4ccccc43)s2)cc1OC 58391924 RIQMNGIDZINYEF-UHFFFAOYSA-N 396.468 4.175 0 40 GIAB CCN(CC)Cc1cccc(NC(=O)c2cnc3c(cnn3CC(C)C)c2)c1 60272690 SBWBCDQWCSLGTF-UHFFFAOYSA-N 379.508 4.181 0 40 GIAB Cc1ccc(-c2csc3ncnc(NCCNc4ncccn4)c23)cc1C 65474889 JFYFAYYUQYSPFQ-UHFFFAOYSA-N 376.489 4.289 0 40 GIAB O=C(c1ccsc1)N1CCC[C@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390112 MUPABKILSYEOEO-HNNXBMFYSA-N 390.468 4.366 0 40 GIAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3C(C)C)c2cccc(Cl)c21 79494073 HFXUTRDCEMVJME-FQEVSTJZSA-N 386.883 4.398 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc(C(=O)c2cccs2)s1 90610576 MAIKWVPGMKPEMI-UHFFFAOYSA-N 391.901 4.389 0 40 GIAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3Cc2cccs2)cc1 95480832 CEAVNOXTKCOCSY-INIZCTEOSA-N 385.470 4.115 0 40 GIAB Cc1sc2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2c1C 95948985 DOEVNTHGAMBUGP-UHFFFAOYSA-N 393.438 4.049 0 40 GIAB COc1ccc([C@@H](C)C(=O)Nc2ccc(OCc3noc(C4CC4)n3)cc2)cc1 95957434 FGWQFIWLPVQTNT-CQSZACIVSA-N 393.443 4.277 0 40 GIAB Cc1ccc2s/c(=N/C(=O)c3cccc(Br)c3)n(C)c2c1C 100878898 BQJSBMVKIJBRKG-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB CCN1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 107887733 DHMNAHQSAFZUSO-MFOYZWKCSA-N 396.424 4.037 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccc3I)oc12 122791368 HETKHHSVOYPKAH-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1)N(C)CCC2 141562673 GNPXVGRRNHAWHQ-ZDUSSCGKSA-N 378.394 4.494 0 40 GIAB O=C(Nc1ccccc1Cl)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206790085 SQXULUOPXDEXQM-GFCCVEGCSA-N 384.789 4.154 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223044225 JIAMBCLXMKYFNO-SFHVURJKSA-N 384.495 4.010 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3cccc4c3CCCC4)n2)c1 223581142 LBHZEAKMUCBDFX-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB Cc1cccc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224112308 ZMFGDLNJPWQTLW-HXUWFJFHSA-N 392.543 4.056 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCc2cccc(CN3CCCC3)c2)c1 224591093 RCLZBHBGBLUUQH-UHFFFAOYSA-N 382.573 4.449 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225009980 GQHYQOSEJKSJDN-ICSRJNTNSA-N 396.531 4.014 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(C)c(OC)cc1C)c1ccc(OC)c(C)c1 225209025 VXNLVHHMQCPKPK-KRWDZBQOSA-N 377.506 4.059 0 40 GIAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225589936 VGXPSCHHYXVIJR-LBPRGKRZSA-N 379.715 4.106 0 40 GIAB NC(=O)c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Br)c1 226339968 FUIYZGPDYIHRLF-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB Cc1ncsc1CN1CCC2(CC1)OCC[C@H]2CCOCC1CCCC1 248016047 HPYPNRYCXMFEPH-LJQANCHMSA-N 378.582 4.420 0 40 GIAB Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCCF)cc2)c2ccccc12 257251637 JRNVTLLDHPWTRA-HXUWFJFHSA-N 384.495 4.099 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C)nc(-c3c(C)noc3C)n2)cn1 257285824 PJAKICIKWUXMQM-LJQANCHMSA-N 391.475 4.128 0 40 GIAB Cc1c[nH]nc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257292951 QNOWHINNUHYVDH-IBGZPJMESA-N 375.472 4.463 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)n1 257298226 RKSVDSXCTQZMFU-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260816796 QKQRDVLFHOXZBV-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB COCCn1cnc2c1C1(CCN(Cc3cccs3)CC1)Oc1ccccc1-2 306131986 KUZSQAHGWBEZHF-UHFFFAOYSA-N 395.528 4.142 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(F)cc1F 408619758 HHFIZMTUJCZYKP-UHFFFAOYSA-N 391.226 4.407 0 40 GIAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701150 SGAUGNGNYXXCOZ-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(F)cc3)cc2)cc1 409176343 LBDFAFQXXADROG-UHFFFAOYSA-N 392.382 4.393 0 40 GIAB CS(=O)(=O)Cc1ccccc1OCc1ncc(-c2ccc(Cl)cc2)o1 560433820 AHKHWUKPFQFBQJ-UHFFFAOYSA-N 377.849 4.119 0 40 GIAB O=C([C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CCC(c2cc(C3CCNCC3)[nH]n2)CC1 584171846 ILBOVVUPXSIDPT-JRGCBEDISA-N 398.595 4.189 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)NCc3cn(C4CCC4)nn3)cs2)cc1 640537381 WYSJNZYTUXPBRK-UHFFFAOYSA-N 395.532 4.109 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1 1264297193 WWDUPWOCRMCZQD-UHFFFAOYSA-N 387.361 4.004 0 40 GIAB C[C@@H](c1ccccc1)[C@@H](C)NS(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1 1661932068 JBMYTDRJARTDNP-CHWSQXEVSA-N 395.883 4.324 0 40 GIAB Cc1cccc(C)c1CN1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)CO2 2037977756 CNEJOMCQMBGMPU-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1 629583 MNGIZDYJTYYOJR-UHFFFAOYSA-N 377.469 4.419 0 40 GIAB COC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2C)sc2c1CCC2 1914006 CQVFSROUNKONDX-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB O=C(CSc1ncnc2c1oc1ccccc12)N1CCc2ccccc2C1 2418096 YTLFMANJNYDQNH-UHFFFAOYSA-N 375.453 4.053 0 40 GIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1 2643185 MOXRDPVYNHXKHV-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB Cc1cc(C(=O)CSc2nncn2-c2ccccc2)c(C)n1CC(F)(F)F 3453069 RNTBSOYGWLAWIF-UHFFFAOYSA-N 394.422 4.223 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCC(=O)c1ccc(Br)cc1 3498002 QUXKYQMXJBQAJS-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB CCCCN1C(=O)c2ccc(C(=O)OCc3nc4ccccc4s3)cc2C1=O 3500036 SNIAMCWVKPEBBW-UHFFFAOYSA-N 394.452 4.049 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCN=C1SCc1ccccc1F 4120534 AMZDQHYSHWUGAF-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB COc1cc(OC)cc(-c2nnc(Nc3nc4ccc(OC)cc4s3)o2)c1 4137757 MOZHUCDRKVYJEF-UHFFFAOYSA-N 384.417 4.116 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)c1C 4252347 RVWVOCUIJFPJAW-ZDUSSCGKSA-N 387.505 4.172 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cn2c1C 4930832 FPCDLRUQOJZZSD-UHFFFAOYSA-N 391.452 4.410 0 40 GIAB CC(C)Oc1ccc([C@@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1 5044034 QHLPDRWQQKXOHS-AWEZNQCLSA-N 396.468 4.416 0 40 GIAB Cc1ccc2c(CC(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)coc2c1C 5301991 XDGPQTIJJPEGKD-CQSZACIVSA-N 376.412 4.133 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5333818 IKPZRKFUVWQEBG-ZIAGYGMSSA-N 388.512 4.301 0 40 GIAB O=c1c2c(nc3n1CCS3)c1ccccc1n2Cc1ccc(F)cc1Cl 5452223 FNKSXGYOYCTGLJ-UHFFFAOYSA-N 385.851 4.298 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)n1C 5474791 OKMOSEIDKXGSCB-GOSISDBHSA-N 396.516 4.229 0 40 GIAB O=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)NC1CCCC1 5628564 LJHYUUZTEAFHBG-UHFFFAOYSA-N 395.484 4.231 0 40 GIAB CCOC(=O)[C@@H](Cc1cn(C(C)=O)c2ccccc12)P(=O)(OCC)OCC 5830848 YQTBZDKZLZTNRV-GOSISDBHSA-N 395.392 4.042 0 40 GIAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)n1 5972713 VNMFCPZWDLIPJC-UHFFFAOYSA-N 387.464 4.064 0 40 GIAB Cc1ccc(NC(=S)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl 6333165 LPITUKVMSNKVFH-UHFFFAOYSA-N 397.953 4.016 0 40 GIAB c1ccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1 6550022 ROTUJCYDXZNMDX-UHFFFAOYSA-N 375.457 4.487 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1 6582532 CPMOGHBBVKDCDJ-UHFFFAOYSA-N 398.311 4.457 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 6652960 LTNWYXGNJDIAFU-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2CNCCCOC(C)C)cc1 6784927 NWYIJQSGROMKBV-UHFFFAOYSA-N 379.504 4.453 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](NCc2cn3ccccc3n2)c2ccccc2)c1 7001883 GWQHHKDCTUHCJZ-HSZRJFAPSA-N 384.483 4.421 0 40 GIAB O=C(Cn1cnc2sccc2c1=O)Nc1ccccc1Sc1ccccc1 7495029 AZJNRDYBGUDZMH-UHFFFAOYSA-N 393.493 4.248 0 40 GIAB C[C@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 7525333 AUOSJWLHGJOFJZ-HNNXBMFYSA-N 385.895 4.405 0 40 GIAB COCCNc1oc2c(c1-c1ccc(C(=O)OC)cc1)c(=O)oc1ccccc12 7636147 DMHCAPIYBYATFA-UHFFFAOYSA-N 393.395 4.051 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cc1 7794204 CWKSFRWBTKTIMU-UHFFFAOYSA-N 394.393 4.382 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)c1 7940001 PDCVGNUYZACTJF-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB Cc1csc(CC2=NC(=O)[C@H](CC(=O)Nc3ccc4ccccc4c3)S2)n1 8157097 RAQWRMDYAICADU-INIZCTEOSA-N 395.509 4.217 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 8393828 ZAAURGJEYAZFKE-OAHLLOKOSA-N 382.529 4.493 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCNC(=O)c1cccs1 8402659 XBBVUFQXDFWQGR-FNORWQNLSA-N 383.300 4.004 0 40 GIAB CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(N2CCN(CC)CC2)cc1 8705139 GQFVIEJCCPCVCW-IBGZPJMESA-N 395.547 4.360 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)/N=c3/[nH]c4ccc(Cl)cc4s3)oc2c1C 9358340 UVIOSIRPACNWCV-UHFFFAOYSA-N 384.844 4.347 0 40 GIAB O=C(Nc1nccs1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 9484187 HYVSSUUDAXACLF-UHFFFAOYSA-N 391.496 4.301 0 40 GIAB COCCSc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1 9892541 PNUOQSAQUQRGTB-UHFFFAOYSA-N 384.545 4.004 0 40 GIAB CCc1nc2ccccc2n1CC(=O)NC1(c2ccccc2OC)CCCC1 12115979 BMNOQHGZXSSZGT-UHFFFAOYSA-N 377.488 4.193 0 40 GIAB COc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccc(C)cc34)on2)cc1 12462593 PRTNICZLPJCDTB-UHFFFAOYSA-N 375.428 4.112 0 40 GIAB COc1ccccc1COC[C@@H](O)Cn1c(-c2cccs2)nc2ccccc21 12535584 AYRJZQSGOXRONP-KRWDZBQOSA-N 394.496 4.351 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2F)CC1 12587177 YLPXVYOFRIYMIE-UHFFFAOYSA-N 399.466 4.359 0 40 GIAB C[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)c1cccc2ccccc12 12822280 XEYIFKLQEHRQAY-DLBZAZTESA-N 376.456 4.332 0 40 GIAB COC(=O)c1ccc(C)c(OCC(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 12983010 VCTMHRPSQQOVAU-INIZCTEOSA-N 377.440 4.191 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 14109896 BONAGMYYAWJJGO-ZDUSSCGKSA-N 391.452 4.313 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 14171579 FBCSAXRIKJXZPO-ZDUSSCGKSA-N 395.484 4.039 0 40 GIAB Cc1ccc2c(Cl)cc(Cl)c(OCN3C(=O)c4ccccc4C3=O)c2n1 14674692 WMWNJPKPECLZCA-UHFFFAOYSA-N 387.222 4.483 0 40 GIAB Cc1ccccc1Cn1c(CNC(=O)COc2ccccc2)nc2ccccc21 16740581 DCGWKFDVKZVEMW-UHFFFAOYSA-N 385.467 4.088 0 40 GIAB CC(C)CCNC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12 17113101 QMZAADHMJLIWKM-UHFFFAOYSA-N 388.924 4.304 0 40 GIAB CC(C)c1ccc(NC(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 17113668 XVOAAURFZCMJBM-UHFFFAOYSA-N 386.455 4.052 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@H]1CCCCN1C(=O)Cc1cccc(F)c1 19239586 JHMFWPWDPXBUAW-HXUWFJFHSA-N 378.451 4.216 0 40 GIAB CN(C)c1cc(C2CCN(Cc3ccc(F)cc3)CC2)nc(-c2cccnc2)n1 19584475 SYEMLGMNJRJMHU-UHFFFAOYSA-N 391.494 4.123 0 40 GIAB Cn1cc(-c2ccc([C@H]3CCCN3C(=O)CCc3c[nH]c4ccccc34)nc2)cn1 19688791 GALVOSWLPWSTOZ-HSZRJFAPSA-N 399.498 4.260 0 40 GIAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCCN2CC1CC1 19706804 WLZWMJHKHSMTMS-FQEVSTJZSA-N 382.552 4.191 0 40 GIAB Cn1c(CCC(=O)Nc2cccc(Cn3cccn3)c2)nc2cc(Cl)ccc21 19714205 OQRQTRVYFPVZST-UHFFFAOYSA-N 393.878 4.043 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1 20044883 GKKOVRIXYLMJFL-HNNXBMFYSA-N 389.517 4.288 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4cccc(C)c4)nc3C2)c(OC)c1 20102006 YRYCJVLLCWJYNI-OAHLLOKOSA-N 389.455 4.459 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3s2)c1 20157771 HZRQVBYYOCPWNM-UHFFFAOYSA-N 384.457 4.411 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)N[C@H](C)CCc2ccccc2)no1 22828313 TWFDVMZUYDDEKC-OAHLLOKOSA-N 381.501 4.421 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1c(F)cccc1F 22906928 UMJKSMZJOWPBSZ-IBGZPJMESA-N 382.410 4.087 0 40 GIAB Cc1ccc2cc(CN3CCN(C(=O)c4ccco4)CC3)c(Cl)nc2c1C 24061329 PDQXWESRNZSTGK-UHFFFAOYSA-N 383.879 4.056 0 40 GIAB COc1cc(C(=O)N(C)CCOc2cccc(Cl)c2)cc(Cl)c1OC 24188566 QCVCQSXVMDOYOY-UHFFFAOYSA-N 384.259 4.162 0 40 GIAB c1ccc(-c2nnc3n2[C@H](CSc2nnc(-c4ccco4)o2)CS3)cc1 26019328 QCTDGBREIYXSEI-LBPRGKRZSA-N 383.458 4.027 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2c(C)cccc2C)N2CCCCC2)cc1 27664536 LYHFHLOTJJKSQK-JOCHJYFZSA-N 380.532 4.334 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c2ccccc12 27755694 JVXIVLYRIDMRMU-UHFFFAOYSA-N 376.865 4.478 0 40 GIAB CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccccc2Br)c1 33173424 LVASKXMINXSFIG-UHFFFAOYSA-N 381.657 4.057 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1)c1cccc(F)c1 35312798 MVAHLMJYHPGQAL-IHWFROFDSA-N 381.451 4.173 0 40 GIAB CCc1cc(C(=O)N[C@H](C)CC)c2c(C3CC3)nn(Cc3ccccc3)c2n1 36621718 YKVWMUXZJRBSBS-OAHLLOKOSA-N 376.504 4.448 0 40 GIAB Cc1cc(C)c(N[C@H]2CC(=O)N(c3ccccc3Br)C2=O)c(C)c1 36635816 OQDGAXAOWSNJIP-HNNXBMFYSA-N 387.277 4.118 0 40 GIAB CN(CCOc1ccccc1F)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 40104432 QJMFFTFGKPKPLL-UHFFFAOYSA-N 397.406 4.214 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@H](C)Cc2cccc(Cl)c2)CC1 40113129 OQNVTJCTKAOARR-QGZVFWFLSA-N 398.934 4.248 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCCc2ccccc21 40140063 AIEKKOPACGHNRQ-UHFFFAOYSA-N 391.492 4.254 0 40 GIAB Cn1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(Cl)c2ccccc21 40143282 YJOCHPKETVAYEZ-UHFFFAOYSA-N 381.907 4.226 0 40 GIAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@H]3c3ccsc3)c(=O)oc2c1 48248054 MBSWEHGONFANSX-IBGZPJMESA-N 397.496 4.468 0 40 GIAB COc1ccc([C@@H]2NC(=S)N[C@H]3C(=C4SCCS4)CCC[C@H]32)cc1 51329891 JQYPZRZIBVYLAB-CWRNSKLLSA-N 378.588 4.074 0 40 GIAB Clc1ccc(CN(Cc2nnnn2C2CCCCC2)C[C@H]2CCCO2)cc1 57614163 FXICLWPMMNIWMZ-LJQANCHMSA-N 389.931 4.013 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2nnc(SCc3cccs3)s2)c1C 57746813 VITNWGZDPHIKCR-UHFFFAOYSA-N 392.531 4.292 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 58149214 PDNYIYFOQBAPQA-UHFFFAOYSA-N 392.330 4.058 0 40 GIAB COc1ccc(-n2c(C)c(C(C)=O)c3cc(OCc4nnc(C)o4)ccc32)cc1 68755213 ZDJQESZUXHOHQK-UHFFFAOYSA-N 391.427 4.421 0 40 GIAB C[C@@H](NC(=O)CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 69428564 QSKUAOSFGQJFBT-CYBMUJFWSA-N 377.893 4.471 0 40 GIAB O=C(C1CC1)N1CCc2c([nH]c3ccccc23)C12CCN(Cc1ccccc1)CC2 72325555 WIWSYHNLKZWCTH-UHFFFAOYSA-N 399.538 4.454 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@H]2[C@H]2CCCCC2=O)c1 79066621 OKTKMVCCNVRGSA-UXHICEINSA-N 399.535 4.361 0 40 GIAB Cc1sc2[nH]c(CCC(=O)N[C@@H]3CCCCc4ccccc43)nc(=O)c2c1C 95347281 LNTLWZPDUZILQT-QGZVFWFLSA-N 395.528 4.118 0 40 GIAB Cc1sc(NC(=O)c2ccnc(C3CC3)n2)nc1-c1c(F)cc(F)cc1F 95958405 PRCFNGGXIHJBDT-UHFFFAOYSA-N 390.390 4.456 0 40 GIAB COc1ccc(CN2CCC3(CCC(=O)N3Cc3cccc(C)c3)CC2)cc1 96049439 ULNVMUGVYDQORO-UHFFFAOYSA-N 378.516 4.161 0 40 GIAB CCCN(CCC)C(=O)COc1ccc(-c2nc3ccccc3[nH]2)cc1OC 96308061 GSGMJINFGNRVAU-UHFFFAOYSA-N 381.476 4.266 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 100419927 MKOKTVVOTAYKHE-XMLQSWANSA-N 397.563 4.433 0 40 GIAB O=c1c2ccccc2nc2n1[C@H](CSc1cccc(C(F)(F)F)c1)CN2 100914308 UAKCBFRHXWQJFR-LBPRGKRZSA-N 377.391 4.174 0 40 GIAB CCCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(OC)c(OC)cc21 101061459 BVQMMODLYUJMCI-QOCHGBHMSA-N 392.427 4.149 0 40 GIAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)Nc2ccc(F)cc2F)CC1 101930802 SVNGVOJIOYCPAW-GASCZTMLSA-N 397.425 4.120 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1O 102579334 XJBQSKMAQBQZIW-YCRPNKLZSA-N 388.427 4.058 0 40 GIAB CCOc1ccc(-c2n[nH]c(C)c2Oc2ccc3c(c2)OCCCO3)c(O)c1 107148298 ZNHHGZGWLMRJKJ-UHFFFAOYSA-N 382.416 4.443 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2Cc2c(O)c(CN3CCCCCC3)coc2=O)C1 205157245 SOLVWJJOCJOFAK-FDDCHVKYSA-N 388.552 4.122 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1 210808475 UFITWRFCRWDDOF-HYZSBJHASA-N 378.453 4.226 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222572835 HVFUZUNPSXRJAS-AMKSKSKJSA-N 375.881 4.039 0 40 GIAB S=C(NCCCc1ccccc1)Nc1ncc(Cl)cc1Br 223960145 JKKMYHCODNYMRY-UHFFFAOYSA-N 384.730 4.417 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1cccc(CN2CCCCC2)c1 224685805 XEEJBKJDQHKRCV-OAQYLSRUSA-N 384.495 4.285 0 40 GIAB CC(C)CSc1nnc(NC(=O)CN2C(=O)c3cccc4cccc2c34)s1 225183761 INZSWZMCGNOYSQ-UHFFFAOYSA-N 398.513 4.038 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N[C@H](c1cccnc1)C1CCOCC1 225623762 ZMNKSIPEBMLBJA-KRWDZBQOSA-N 379.382 4.390 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 243723005 PPBCBILSUZVHPR-ZDUSSCGKSA-N 396.796 4.028 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cccc(C)c2C)ccc1OCC 408586344 NPFAJRWKFRUIDE-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 408738648 UAMSKTLDXKKKDB-QGZVFWFLSA-N 390.892 4.299 0 40 GIAB C[C@H]1c2c(F)cccc2CCN1c1nnc(Cn2ccc3ccccc32)n1C 564688138 ONRYBWSOQBBYSH-HNNXBMFYSA-N 375.451 4.081 0 40 GIAB CCC1(O)CCC(NC(=O)N2CCC([C@H](F)c3ccccc3F)CC2)CC1 585082786 IGUSQRMEDOBICA-BSLVTKGXSA-N 380.479 4.342 0 40 GIAB Cc1c(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)[nH]c2ccc(F)cc12 585272980 LYQDISPSQMYKFJ-KCZVDYSFSA-N 396.462 4.048 0 40 GIAB Cc1ccc(NC(=O)N(C)C[C@H]2C[C@@H](O)C2)cc1OCc1cccc(Cl)c1 626521465 WPFXDCOSJVJEGW-UWUNEBHHSA-N 388.895 4.462 0 40 GIAB C=CC(=O)Nc1cccc(C(=O)N2CCC[C@]2(C)Cc2ccc(F)c(F)c2)c1 1642965335 DMEFHEUOVFNBAX-JOCHJYFZSA-N 384.426 4.327 0 40 GIAB Cc1ccsc1CCC(=O)N1[C@H]2CC[C@H]1CC(n1cc(C(C)(C)C)nn1)C2 1776009188 ALXSAVHXLRTLGL-HOTGVXAUSA-N 386.565 4.273 0 40 GIAB C[C@H](C(=O)Nc1cc(F)ccc1F)N(C)Cc1ccccc1N1CCCCC1 29155344 JOWVBFKDUJLLAF-MRXNPFEDSA-N 387.474 4.414 0 40 GIAB COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 20729015 GACUVMZLEDSSHX-QFIPXVFZSA-N 378.472 4.257 0 40 GIAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1C 2629163 XDWCNZSFLUCBLB-MRXNPFEDSA-N 384.549 4.278 0 40 GIAB COc1cc(NCCCCCN2C(=O)c3ccccc3C2=O)c2ncccc2c1 1685901 MHUVEJFWEFINBN-UHFFFAOYSA-N 389.455 4.122 0 40 GIAB CCO[C@]1(C(=O)O)C[C@@H](c2ccc(Cl)cc2)Nc2c(OC)ccc(OC)c21 1726148 CCIFMRDUNMNBKE-VBKZILBWSA-N 391.851 4.231 0 40 GIAB COc1cc(-c2nnc(-c3noc4c3C[C@@H](C)CC4)o2)ccc1OC(F)F 2803833 HXXOXPHGOSTVEM-VIFPVBQESA-N 377.347 4.126 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(N)=O 3457875 IMWMXTAGYPQJAZ-CQSZACIVSA-N 380.517 4.198 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1 4199248 WWBFDDVQJRNWNF-HNAYVOBHSA-N 398.425 4.002 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2F)c1 6263895 YTXWHYUQYWRGEU-UHFFFAOYSA-N 393.871 4.345 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(O[C@H](C)CC)c2)cc1 6713211 XSNJRMPSEJZXRB-CQSZACIVSA-N 399.516 4.339 0 40 GIAB CC(C)Sc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1 8792834 HIWUGNXKBAXJIE-UHFFFAOYSA-N 378.306 4.363 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)c(Cl)c1 23792488 PPVAFOWMSBMAMA-GFCCVEGCSA-N 395.286 4.316 0 40 GIAB c1ccc(-c2nc(CSc3nnnn3CCc3cccs3)cs2)cc1 22379361 UZLBFMVMRGXJAX-UHFFFAOYSA-N 385.543 4.393 0 40 GIAB CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 755418 WOFZDBFVNSFTRO-UHFFFAOYSA-N 378.501 4.212 0 40 GIAB CC(C)CCC(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20151365 KOSQWMOKJITMAW-UHFFFAOYSA-N 380.897 4.342 0 40 GIAB O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccccc1 2806597 NDAARGYLMQUTAZ-UHFFFAOYSA-N 387.411 4.476 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1F 23103981 YKMMDLDLYPNEPA-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB Cc1ccccc1NC(=O)Cn1cnc2c(-c3ccccc3)csc2c1=O 23126454 ZTKQFRNVTSFLBF-UHFFFAOYSA-N 375.453 4.072 0 40 GIAB Nc1c(Cl)cc(NC(=O)c2cccnc2OCC(F)(F)F)cc1Cl 24567998 LVUIYINRJQZAAE-UHFFFAOYSA-N 380.153 4.164 0 40 GIAB Cc1c(C(=O)NCc2cccc(F)c2)cnn1-c1ccc(Br)cc1 105851984 XPKUFSXVQWYBKO-UHFFFAOYSA-N 388.240 4.012 0 40 GIAB C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccccc1Cl)c1ccc(F)c(Cl)c1 55745980 WXENHJRCRQYDGW-WDEREUQCSA-N 383.250 4.128 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)N1CCC[C@H]1c1cccc(Br)c1 55785590 HXZQEWQNRAZFSK-HNNXBMFYSA-N 397.313 4.027 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)s2)c1 3292629 WAXQJOMBXLJFDO-ZFWWWQNUSA-N 376.551 4.377 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 3229940 FFUHTVZIINWCDM-HZPDHXFCSA-N 377.912 4.485 0 40 GIAB C[C@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1 3247234 FTDLKUUGXNEXAH-VNDWYCCKSA-N 377.362 4.139 0 40 GIAB C[C@H](NC(=O)c1ccccc1Br)[C@H](c1cccs1)N1CCCC1 3211565 ASTNGCCWOFJSOJ-SUMWQHHRSA-N 393.350 4.466 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1C 27794876 AFQFLBKTDONLIV-INIZCTEOSA-N 395.459 4.467 0 40 GIAB CCn1cc(C(=O)Nc2ccc(F)c(F)c2F)c(=O)c2cc(Cl)ccc21 22235056 YRTYPHBDYPQIEH-UHFFFAOYSA-N 380.753 4.344 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)nc3)n2)C1 12758099 ZNGMQNKEPZIIGW-RYUDHWBXSA-N 398.454 4.287 0 40 GIAB C[C@H](NC(=O)CC[C@@H]1CCCO1)c1ccc(NC(=O)Nc2ccccc2)cc1 48342480 WGJDKVVUWLCSKR-JXFKEZNVSA-N 381.476 4.467 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC 12882446 FPRCHCLWKKJNHI-HNNXBMFYSA-N 382.485 4.333 0 40 GIAB O=C(CCc1nc2ccccc2o1)Nc1ccnn1Cc1ccccc1Cl 8405348 SYZGRCCZCBWYKY-UHFFFAOYSA-N 380.835 4.297 0 40 GIAB COc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)c2ccc(OC)cc2)cc1 12995423 IFSZUIWEVNKHQS-QHCPKHFHSA-N 393.458 4.486 0 40 GIAB COc1ccc(N2C[C@@H](c3nc(-c4ccccc4C)no3)CC2=O)cc1Cl 8605063 AXSWTYYQLGDTJS-ZDUSSCGKSA-N 383.835 4.228 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 13115847 BUOLYRKSJWPCKR-BTYIYWSLSA-N 396.487 4.071 0 40 GIAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1CCC 13683067 VURQUKBQNONNTH-UHFFFAOYSA-N 376.522 4.395 0 40 GIAB O[C@@H](COc1ccccc1)Cn1/c(=N/c2ccccc2)sc2ccccc21 13765046 GWDKNUAVCRXNSG-LINNUKDLSA-N 376.481 4.375 0 40 GIAB O=C(NCCc1ccccn1)c1cn(Cc2ccccc2)nc1-c1cccs1 21183621 HBTWCKRXTWUANJ-UHFFFAOYSA-N 388.496 4.027 0 40 GIAB Cc1cccc(-n2nc(C(=O)c3ccco3)cc(-c3nc4ccccc4[nH]3)c2=N)c1 4473112 WKGBQPAFSRUUFS-UHFFFAOYSA-N 395.422 4.027 0 40 GIAB aggregator CC1CCN(C(=O)[C@H](C)Sc2nnc(C34CC5CC(CC(C5)C3)C4)o2)CC1 14066314 KPDCKYZVWXLGOR-HILYYZTDSA-N 389.565 4.277 0 40 GIAB COc1cc(C)c(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC 14113462 VYOJANIHBSMLAA-UHFFFAOYSA-N 383.423 4.206 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)([C@H](C)C(=O)c3ccccc3)c3ccccc32)cc1 4555147 OODZZHOFDHQZKG-IQGLISFBSA-N 385.463 4.248 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Nc2ncnc3sc(C)c(C)c23)cc1Cl 6558982 IVNQOFPKUFVREK-SNVBAGLBSA-N 390.896 4.409 0 40 GIAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)C[C@H]3c2ccccc2)n1 8738997 FDXQOIYKQUGSOR-IBGZPJMESA-N 395.466 4.420 0 40 GIAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1 4679094 VXXDYOOOYXCLGC-UHFFFAOYSA-N 385.851 4.191 0 40 GIAB CCCCC(CCC(=O)Nc1ccccc1Cl)(C(=O)OCC)C(=O)OCC 4676690 FRDONXWMQQXPDK-UHFFFAOYSA-N 397.899 4.362 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2c(C)cc(C)cc2C)c1 14426418 PRNRVFNEEWUJIZ-UHFFFAOYSA-N 392.496 4.034 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c1 6812332 LXVXKTJCJGBBKU-KRWDZBQOSA-N 379.460 4.250 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2)N1c1ccc(N2CCOCC2)cc1 8991123 OANPMUPKXCNYBK-HSZRJFAPSA-N 385.467 4.294 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1 7237843 UZJHUVNBWIZOCK-GFCCVEGCSA-N 388.876 4.001 0 40 GIAB CCCC(=O)Nc1ccc2c(c1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)O2 7636252 CSTXMVHUQGCMOC-SFHVURJKSA-N 399.443 4.158 0 40 GIAB CCc1ccc(OCC(=O)N(CC)Cc2nc(-c3cccc(C)c3)no2)cc1 7759585 YXGPLSCCOFASHT-UHFFFAOYSA-N 379.460 4.035 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc2ccccc2c1 8039694 DMKHVMBCTRHKAM-NRFANRHFSA-N 388.467 4.387 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnnn2C2CC2)c2ccccc2)c1 8075925 AAXZVYZQVGKYRO-SFHVURJKSA-N 379.489 4.097 0 40 GIAB CSCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)ccc1F 72312596 UEUPYSHFMQWFLX-ZDUSSCGKSA-N 389.448 4.075 0 40 GIAB CC(=O)N(CCC(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@@H]1C)Cc1ccccc1 95455919 HAUVBBNRMUSMCW-IRXDYDNUSA-N 382.479 4.099 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)c(F)c3)C2)c(OC)c1 95945199 ZGCRAWQQQROPQP-SFHVURJKSA-N 376.815 4.194 0 40 GIAB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NCC1([C@H](O)c2ccccc2)CC1 89478511 UJIDJTDUEAAQHV-SCLBCKFNSA-N 394.298 4.391 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408584230 NFFJYLIRSNTZIZ-UHFFFAOYSA-N 389.521 4.136 0 40 GIAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@]2(O)C(F)(F)F 409178481 KDCYZFYPHVPDRC-PEELUZDISA-N 382.426 4.483 0 40 GIAB CCn1c(COc2ccccc2F)nnc1SCc1ccc(C(=O)O)cc1 409387157 ZXLAKBYDKOCEJW-UHFFFAOYSA-N 387.436 4.007 0 40 GIAB COc1ccc(CNC(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1 61721420 KHCSDZBXNBKGRP-UHFFFAOYSA-N 386.495 4.033 0 40 GIAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccccn1 32609886 KSTRTJFWGWCPAB-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccc(F)cc1 33546295 TWQRWOZSDSMMEY-UHFFFAOYSA-N 395.883 4.074 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 408562751 RZAGGHNVNUDCCO-UHFFFAOYSA-N 393.896 4.077 0 40 GIAB O=c1nc(-c2ccncn2)[nH]c2cc(-c3ccc(Cl)cc3Cl)sc12 537329847 FCQHVUODQNPHDE-UHFFFAOYSA-N 375.240 4.415 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccccc1 219674869 SSGKJJYRDVYRHS-CQSZACIVSA-N 394.334 4.266 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(C)cc2)CC1 39762880 OQNMNAUKMPXUDK-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c(C)c1 33088637 CCWARZYPLXXMJZ-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Nc2nccs2)n1 72375288 DDTZNKHSFVWZIS-QGZVFWFLSA-N 382.464 4.327 0 40 GIAB CC(=O)NCc1cnc([C@@H]2CCCN2Cc2ccccc2)cc1C(F)(F)F 72355975 GWYNSNJTGRNUNA-IBGZPJMESA-N 377.410 4.074 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 223655991 VQVVRRKQQXSSLK-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB COc1ccc(/C=C/c2ccnc3nc(N4CCc5ccccc54)[nH]c(=O)c23)cc1 40388578 LSECUVYAZBXIBU-RMKNXTFCSA-N 396.450 4.191 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 44908702 DPSOOWZBGSFJTH-IBGZPJMESA-N 396.531 4.269 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225094838 CUFDUGMIJYXGBO-NRFANRHFSA-N 396.531 4.016 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 226353566 PIEAGYXXLJQPJJ-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 222777536 GTNCPPKTHRKVIG-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224130107 UBOVKMSVTAIFRG-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1ccc(OC)c(OC)c1 96221057 BGUONHBNXZIVOC-SFHVURJKSA-N 380.444 4.001 0 40 GIAB biogenic Cc1c(C)c2ccc(OCC(=O)Nc3cccc4[nH]ccc34)c(C)c2oc1=O 96113814 QADYFLBNOKGJSV-UHFFFAOYSA-N 376.412 4.217 0 40 GIAB biogenic CN(C)C(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CC2)CC1 257262391 LLEUIWJPZTUQII-UHFFFAOYSA-N 390.527 4.003 0 40 GIAB C[C@H](c1cccc(Br)c1)S(=O)(=O)Cc1cnn(C(C)(C)C)c1 656556926 WHVPXHXSQHZBQO-GFCCVEGCSA-N 385.327 4.077 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)NCc1cnc(C(F)(F)F)nc1 661469480 IFHDHYJJLUBZSP-OAHLLOKOSA-N 378.398 4.159 0 40 GIAB CN1CCCN(c2ccc(-c3noc([C@@H]4Cc5ccccc54)n3)cc2Cl)CC1 680772767 DWQMIPJQKVAJCU-GOSISDBHSA-N 394.906 4.220 0 40 GIAB CC1CCN(C(=O)[C@H](NC(=O)N[C@@H](C)c2cccs2)c2ccccc2)CC1 56796769 XNDYMSXZTVPFLC-QFBILLFUSA-N 385.533 4.108 0 40 GIAB O=C(Nc1cccc(OCCc2ccccc2)c1)N1CCC[C@@H](N2CCCC2)C1 58216510 USJHPGYQCWAUIC-JOCHJYFZSA-N 393.531 4.400 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1 5213561 WPUIWCWRFLVLTA-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)c4cccc(Br)c4)cc1c32 5153678 ZVGLVTFAISSPEY-LLVKDONJSA-N 385.261 4.098 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cccc(NS(=O)(=O)c2ccccc2)c1 5184635 ARGWBRXCUDPASR-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C/c1coc2c(Cl)cc(Cl)cc2c1=O 5647009 GOWWBJKIOQWFMW-GIDUJCDVSA-N 386.190 4.444 0 40 GIAB CO[C@@H](C(=O)N1CCC(C(=O)c2nc3ccccc3s2)CC1)c1ccccc1 12184118 XGEHNQOBLDLHML-HXUWFJFHSA-N 394.496 4.105 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(Cl)cc2)c1 12760308 MGEBBNAYKCHGNE-ZDUSSCGKSA-N 387.896 4.052 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 18109992 PBOXPNFYOKJACS-STQMWFEESA-N 377.893 4.469 0 40 GIAB O=C(c1ccn(C(F)F)n1)N(Cc1ccc(Cl)cc1)Cc1cccnc1 19338702 BACKPVOYWIPHGU-UHFFFAOYSA-N 376.794 4.169 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2cccc(-c3cccs3)c2)(C(=O)NCC)C1 19501042 VILYDEKAYZSBSO-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB CCCc1ncc(-c2cc(C)no2)c([C@@H]2CCCCN2C(=O)c2ccncc2)n1 19525598 CIQORXMVQLTXBR-SFHVURJKSA-N 391.475 4.155 0 40 GIAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2cc(-c3cncnc3)cc(C)n2)cc1 19691051 DGLGMSYSCOBRRX-QHCPKHFHSA-N 387.487 4.143 0 40 GIAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)C(C)C)C3)cc(C(F)(F)F)c12 19742328 PELVACKXEUICNS-LBPRGKRZSA-N 397.445 4.159 0 40 GIAB O=C(C1CC1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21 19293873 WSQAMSIFHXOONI-DNVJHFABSA-N 396.481 4.191 0 40 GIAB COc1ccc(-c2ccc(C(=O)Nc3cccc(OC(C)C)c3)c(=O)[nH]2)cc1 19450953 LVOUWNVKHSIPKH-UHFFFAOYSA-N 378.428 4.090 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)o2)cc1C 5804893 CWZBPQYXOROAOK-UHFFFAOYSA-N 392.484 4.082 0 40 GIAB COc1cccc(NC(=O)NC[C@@H]2[C@@H](C)C[C@@H]3[C@H]2CC(=O)N3C2CCCCC2)c1 1775964341 HLCIGHKOIGZRKP-JWOSDPRPSA-N 399.535 4.023 0 40 GIAB biogenic,in-vitro CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)ccc1OC 11694367 BPJWQMREAYQZCR-UHFFFAOYSA-N 389.814 4.324 0 40 GIAB CCCOc1ccc([C@@](O)(CC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 20507091 MBJSJKWIMYOHPL-ZEQRLZLVSA-N 383.532 4.189 0 40 GIAB COc1ccc([C@H]2CCCCN(C(=O)C(=O)c3c[nH]c4ccccc34)C2)cc1 208003572 IVXFNSFKDSQPHM-KRWDZBQOSA-N 376.456 4.156 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(-n2cnc3ccccc32)cc1 10427468 HFGFBOULKXSWDM-UHFFFAOYSA-N 399.450 4.368 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)cc2)cc1 665558 UROFEPSHCOVOOE-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccncc1 876753 IQSMFCJDXVSURY-LVWGJNHUSA-N 387.395 4.027 0 40 GIAB O=C(COc1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21 2487883 DNQFORNIPSGABE-UHFFFAOYSA-N 391.448 4.438 0 40 GIAB COc1ccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cn1 3250127 QQNHTWUMBMGERX-UHFFFAOYSA-N 382.420 4.190 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N(CC)Cc2ccccc2)c1C 3250156 NJNIKRPBUVJBPT-UHFFFAOYSA-N 390.483 4.311 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N 3294880 ZTZVNXROXCRUJH-UHFFFAOYSA-N 377.227 4.405 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 3318694 OZOMMQKVJDZPBA-SICOMBFOSA-N 397.471 4.412 0 40 GIAB CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C1\OC(=S)N(CC)C1=O 4048103 PLWYVYOMCNLPIJ-OGLSOCIUSA-N 390.530 4.296 0 40 GIAB Cc1c(CCC(=O)NC(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 4089881 VJFMMEUQHVWOCS-UHFFFAOYSA-N 381.472 4.492 0 40 GIAB biogenic CCOc1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1OCC 4119804 GVKUKGDQJIQJMF-UHFFFAOYSA-N 384.501 4.229 0 40 GIAB Cc1cc(C)cc(OCC(=O)N2N=C(C3CCCCC3)C[C@@]2(O)C(F)(F)F)c1 4163609 LDPDHEUGEWTNPB-LJQANCHMSA-N 398.425 4.102 0 40 GIAB O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 4173849 SKAJSVOWCDPYLF-UHFFFAOYSA-N 376.500 4.265 0 40 GIAB CCC1=NN(C(=O)c2cccc(C)c2)[C@@](O)(c2ccc(Br)cc2)C1 4286322 ONBDABJGYOFPAF-IBGZPJMESA-N 387.277 4.215 0 40 GIAB Cc1cccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)c1 4295203 NVNFLFATIJOITP-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB aggregator COc1ccccc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1 4356169 XKFCJQAFUIJSNL-UHFFFAOYSA-N 399.903 4.214 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)c2ncnn21 4732832 ZXWFFEYSMIBHCP-VQTJNVASSA-N 388.471 4.073 0 40 GIAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(C3CCCC3)C2=O)c1 4738709 NKYADHDRIODOJX-FQEVSTJZSA-N 391.471 4.104 0 40 GIAB CCOC(=O)c1sc(NC(=O)CSc2ccccn2)nc1-c1ccccc1 4935028 UGCUUSILKPVZNV-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB COc1ccc(C2(NC(=O)CCn3ncc4ccccc43)CCCCC2)cc1 5007281 KXHIUFUMUIZIOV-UHFFFAOYSA-N 377.488 4.411 0 40 GIAB COc1cc2ccc3c(c2cc1OC)N(C)[C@H](OC)c1cc2c(cc1-3)OCO2 5011249 ZEZWWHMLCLUVDS-JOCHJYFZSA-N 379.412 4.348 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1Br 5127349 XONVREXZGGDLFY-UHFFFAOYSA-N 392.293 4.147 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2c(-c4ccccc4Cl)nnc32)cc1 5163127 MPYPUDYPSZHJBX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COCCCNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 5346007 HPAGWGZDVCZVTH-UHFFFAOYSA-N 399.487 4.149 0 40 GIAB COc1ccc([C@@H](CNC(=S)Nc2ccc(C(C)=O)cc2)N2CCCC2)cc1 5689792 AOCGNYUDAHXSAW-OAQYLSRUSA-N 397.544 4.021 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@@H]2C1 5959822 OOTDHARVYWXTCG-NHCUHLMSSA-N 388.467 4.401 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)NC(=S)N1 6044565 URVCCIIPRVBJSL-INIZCTEOSA-N 391.418 4.137 0 40 GIAB O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(I)c1 6495612 NMJMERFJUXSNIB-UHFFFAOYSA-N 399.187 4.245 0 40 GIAB CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 6509203 UCRIZHCMUUORJL-UHFFFAOYSA-N 390.745 4.013 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)N(C)Cc3ccc(Cl)cc3Cl)CC2=O)cc1 6509790 PYHNRKRGVREXGS-HNNXBMFYSA-N 391.298 4.313 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 6549583 GEIKRTMHHYXSKU-UHFFFAOYSA-N 392.484 4.078 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1F 6886758 YLOLJBUWPCEXMK-UHFFFAOYSA-N 381.378 4.279 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)cs2)cc1 7278282 JJRYIAQJEIFIGZ-JOCHJYFZSA-N 389.480 4.012 0 40 GIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@H](C)c1ccccc1 7344991 NEIRPHMBBWKVLQ-OAHLLOKOSA-N 396.516 4.090 0 40 GIAB Cc1ccc(NC(=O)[C@H](Sc2nc(N)cc(N)n2)c2ccccc2)cc1Cl 7692684 CSJQMRVTUJNKPC-QGZVFWFLSA-N 399.907 4.075 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2c(Cl)cccc21 8048147 LADHPSWTQCFJPC-HXUWFJFHSA-N 394.858 4.096 0 40 GIAB CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br 8254557 KIIBPNLBELDIBA-SOUVJXGZSA-N 396.398 4.164 0 40 GIAB biogenic,in-vitro COc1ccc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1F 8339730 ZCJFEMJKYXEJHR-UHFFFAOYSA-N 379.435 4.170 0 40 GIAB Cc1ccc(CN2C[C@@H](C(=O)Nc3nc(-c4ccccc4)cs3)CC2=O)cc1 8388684 GMZQEFLXBZERTA-SFHVURJKSA-N 391.496 4.106 0 40 GIAB O=C(Cc1csc(-c2cccnc2)n1)Nc1ccc2c(c1)OC1(CCCC1)O2 8395707 GCUJYDCCSXQZAW-UHFFFAOYSA-N 393.468 4.428 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCC)cc1 8917095 ZVTPVCLHPZUFLU-HXUWFJFHSA-N 377.440 4.455 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccccc2N2CCCC2)n1C1CCCCC1 9367809 UKMYVGAPSPBLBE-UHFFFAOYSA-N 399.564 4.423 0 40 GIAB Cc1cc(C(=O)Nc2cccc(F)c2)ccc1NS(=O)(=O)c1ccccc1 10315147 KDZCWHHYDMZOCC-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1nn(C)c(C)c1CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10699839 XGEXNEGFCXWGJW-OAQYLSRUSA-N 386.499 4.009 0 40 GIAB COc1ccccc1C1(O)CCN(C[C@H](O)c2ccc(C(C)(C)C)cc2)CC1 12292270 NFKJCWGYZJEMCH-NRFANRHFSA-N 383.532 4.010 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cccc(OCc2cn3ccccc3n2)c1 12551836 STDOWCKKUGFYCF-UHFFFAOYSA-N 379.366 4.444 0 40 GIAB Oc1c2c(nc3cc(C4CC4)nn13)CCN(Cc1c(Cl)cccc1Cl)C2 12667034 BUPFDZYRYFRDAL-UHFFFAOYSA-N 389.286 4.177 0 40 GIAB COc1ccc(C[C@H](NC(=O)Nc2cc(C)on2)c2ccc(OC)cc2)cc1 12791498 KJXORQDTYCWLTE-IBGZPJMESA-N 381.432 4.106 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(CN2C(=O)c3cccc4cccc2c34)C1 13007981 JKBLFAXHQOSMRQ-GOSISDBHSA-N 385.467 4.108 0 40 GIAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(C)cc1 13039381 VUHUMMSUPYXPLP-UHFFFAOYSA-N 377.444 4.108 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716128 DRXLLICVKSNPAG-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 14707538 GWZWHLFFXVUOBH-UHFFFAOYSA-N 398.418 4.137 0 40 GIAB CN(C)C(=O)[C@H](Sc1nc(NC2CC2)c2ccccc2n1)c1ccccc1 17736401 AWBKOOWIFBKZKW-GOSISDBHSA-N 378.501 4.126 0 40 GIAB CCn1c(CN[C@@H]2CCCN(C(C)=O)[C@H]2c2ccc(C)s2)nc2ccccc21 19524380 JZDPIZIUMOTQOG-XMSQKQJNSA-N 396.560 4.268 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)CC2CCCC2)c1C 19558374 FHQBQZZDBDJZTN-SFHVURJKSA-N 397.523 4.058 0 40 GIAB CCn1ccc(-c2cc(NCC3(c4cccc(C)c4)CCOCC3)nc(C)n2)n1 19655809 YXRYLTGWACGPEX-UHFFFAOYSA-N 391.519 4.137 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(OC)c1 21595771 YUJISAYPXONLIP-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB COc1ccc(-c2oc3ccccc3c(=O)c2I)cc1 21997112 DMDLGTMNVVNPJU-UHFFFAOYSA-N 378.165 4.073 0 40 GIAB Cc1ccccc1CN1CCN([C@H](C)c2nc(N)c3c(C)c(C)sc3n2)CC1 22809165 CYNXKBWHLCBSAR-MRXNPFEDSA-N 395.576 4.078 0 40 GIAB CCOC(=O)Nc1cccc(OC(=O)c2cccc(Nc3ncccn3)c2)c1 24754965 BPTTXULPHVTKQZ-UHFFFAOYSA-N 378.388 4.008 0 40 GIAB COc1ccc([C@@H](N[C@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2)cc1 25665361 PCGVEKCPEMMSQT-ZHRRBRCNSA-N 385.467 4.372 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)N2CCC(Cc3ccccc3)CC2)c1 26379635 XGBYIVXMSMCPQL-KRWDZBQOSA-N 379.504 4.370 0 40 GIAB O=C(COc1ccccc1Br)NCc1cccc(C(F)(F)F)c1 27935520 MPRYIKPFHPSAHU-UHFFFAOYSA-N 388.183 4.163 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624089 AWYFSOGIPVWKCX-GDBMZVCRSA-N 384.549 4.476 0 40 GIAB CCOCCCNc1nnc(S[C@H](C)C(=O)c2ccc(Cl)cc2)s1 32777426 KKCYJKYFDOSAIL-LLVKDONJSA-N 385.942 4.394 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)c1 32796262 NMZPEAWIQJHJJJ-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4cccc(Br)c4)cn1c23 33088860 CWZYTGMMNWPANY-LLVKDONJSA-N 383.245 4.133 0 40 GIAB COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1OCc1cccnc1 36833620 XGJYUANEIVILTI-UHFFFAOYSA-N 396.468 4.332 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCc1c(C)cc(C)c(C(C)=O)c1C 36855083 YRMCJECKHFWHIZ-UHFFFAOYSA-N 396.516 4.399 0 40 GIAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1 40157321 HXWOWHGKXQAEMU-WOJBJXKFSA-N 398.572 4.433 0 40 GIAB Cc1ccc(F)c(NC(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 48020297 FFCBMDQCDAEGOX-CQSZACIVSA-N 394.368 4.140 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 49431464 MMHFIKAXKPHAHY-UHFFFAOYSA-N 399.516 4.212 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)N[C@@H]1CCOc2c(Cl)cccc21 56805641 HZDIRMRLWZSYKE-MAUKXSAKSA-N 379.932 4.117 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1ccccc1F 57486591 URZUOEJJXMFFPS-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB Cc1ccc(C)n1C1CCN(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)CC1 58160182 NUVVTXNDEVGZOB-UHFFFAOYSA-N 396.535 4.246 0 40 GIAB CCOC(=O)CN(C(=O)/C=C/c1ccccn1)c1ccccc1-c1ccccc1 58244909 PPRJBEXZNMCAHR-FOCLMDBBSA-N 386.451 4.358 0 40 GIAB CC(C)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 59488512 AAYHLDKMCCYFOQ-QGZVFWFLSA-N 399.874 4.242 0 40 GIAB CCOc1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1OCC 59887174 MJRVTWIBAWPRSV-UHFFFAOYSA-N 388.552 4.212 0 40 GIAB COc1ccc2[nH]cc(C3CCN(C[C@@H](O)c4ccc(OC)c(F)c4)CC3)c2c1 66436465 QRRYEPRVXTZHFX-JOCHJYFZSA-N 398.478 4.237 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N(C)C)cc3)cs2)c(C)c1 69160788 MRCHDRGYIIUKEK-UHFFFAOYSA-N 393.512 4.059 0 40 GIAB Clc1ccc(C2(c3nnc([C@H]4COc5ccccc5O4)o3)CCOCC2)cc1 71889819 MMMUCLIAGKFGOQ-GOSISDBHSA-N 398.846 4.332 0 40 GIAB CC[C@@H]1NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O 72311028 ICAOTIUSIURRQD-SFHVURJKSA-N 394.862 4.023 0 40 GIAB Cn1cnc2cc(CN3CCc4onc(Nc5cccc(F)c5)c4C3)ccc21 72352760 OZISWVRVBKXBQI-UHFFFAOYSA-N 377.423 4.002 0 40 GIAB Cc1noc(C)c1CCn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O 77100868 DBFGTCVXJPRROW-UHFFFAOYSA-N 396.834 4.066 0 40 GIAB O=C(c1csc(-c2ccco2)n1)N1CCC(CN2CCc3ccccc32)CC1 95957473 USWFUFLZFXTHDF-UHFFFAOYSA-N 393.512 4.318 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NCC1CC1 96052679 BSNCFMKUWDPCFO-OAQYLSRUSA-N 389.543 4.019 0 40 GIAB COc1ccc(OCc2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc1 96194346 ORKVSKRVHSGBAO-UHFFFAOYSA-N 392.440 4.495 0 40 GIAB O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 100981699 RAQPAPMBITVVOX-MFRYECHYSA-N 377.440 4.024 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 102384598 QIJFIVQHHPHTNA-JYJNAYRXSA-N 392.455 4.432 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1 217524992 URXMMHMOJPBZCS-GJZGRUSLSA-N 390.505 4.025 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219470033 TUDPJVXHWKRIAG-MRXNPFEDSA-N 388.467 4.466 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 222396759 KDJFWAAJMYJCFY-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COc1ccc(-n2ccc([C@@H]3[C@H](c4ccccn4)N=C4S[C@@H](C)CN43)c2)cc1 222637621 XXXCVYINRMRJNP-ONGXBYRLSA-N 390.512 4.470 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3C)N21 222648758 JRSDBXNZBZJNKR-VOBQZIQPSA-N 383.517 4.387 0 40 GIAB CCc1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 222709769 PLRIGQBHUGHZHH-UHFFFAOYSA-N 392.546 4.366 0 40 GIAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222712477 YLPJOFPSNBHKIR-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 223178526 ODBPPMSXCNZICK-NRFANRHFSA-N 380.532 4.260 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc2c(cc1OC)CCCC2)c1ccc(OC)cc1 223700166 NCQRLEOWSFBWNZ-LJQANCHMSA-N 389.517 4.012 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3cc(C)ccc3C)CC2)c1 224027693 WDBAZEUEZGKCGL-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(COc2ccccc2)c1 224089153 OVKUMVHEXMOXJE-UHFFFAOYSA-N 391.423 4.313 0 40 GIAB COc1ccc(CNC(=O)c2ccc(OC)c(COCc3ccccc3)c2)cc1 224458008 YLGJARVPBSHGPF-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C 224563044 JRTNXSTVAQSRED-SFTDATJTSA-N 392.528 4.223 0 40 GIAB CCCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224819533 UQZPBYMJQPSCGH-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCSCc2ccccc2)cc1 225290971 BXPHSJPYLPRCBA-UHFFFAOYSA-N 385.558 4.033 0 40 GIAB CC(C)Oc1cccc(CNC(=S)Nc2cccc(N3CCCC3=O)c2)c1 225524941 DRDGCWVDMBHEAA-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@@](O)(c2ccco2)c2cccs2)cc1 225586854 FNKMOYSPHKHWNV-OAQYLSRUSA-N 385.485 4.186 0 40 GIAB O=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2cc(C(F)(F)F)ccc21 225822304 UCXMEDNPHDMUOK-UHFFFAOYSA-N 389.373 4.346 0 40 GIAB COc1cc(C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225974997 MDUHSBABHHLPFH-UHFFFAOYSA-N 390.940 4.245 0 40 GIAB O=S(=O)(NCc1ccnc(-c2cccs2)c1)c1cccc2ccccc12 252550517 SPCVKUJDUKCBDZ-UHFFFAOYSA-N 380.494 4.442 0 40 GIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4scnc4C)C3)o2)cc1 257270942 MWGPCANVMGGMJH-INIZCTEOSA-N 397.500 4.059 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1 408624122 BCUCSRGQNMLUJN-HNNXBMFYSA-N 383.517 4.201 0 40 GIAB CCCCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409059942 SRDRUSQAXSDACI-MLPAPPSSSA-N 384.251 4.014 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2ccco2)o1 575609723 FNISMDOCXQJHPG-UHFFFAOYSA-N 385.363 4.178 0 40 GIAB CC[C@@](NC(=O)c1ccc(C(F)F)cc1)(C(=O)OC)c1ccc(Cl)cc1 587997740 BGFABMSVJANWFP-IBGZPJMESA-N 381.806 4.486 0 40 GIAB CSCCc1ccccc1NC(=O)N1CCn2c(C3CCCC3)nnc2[C@@H]1C 603077263 RNINJYONOYZKMC-HNNXBMFYSA-N 399.564 4.450 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OCc2nnc([C@@H]3CCCOC3)o2)cc1 643633945 UUZPWTVRHCQOTF-MRXNPFEDSA-N 398.846 4.427 0 40 GIAB Cc1ncc(CNC(=O)N[C@H]2CCCCc3cc(Br)ccc32)o1 661309474 PAOOOUNUJKJXII-INIZCTEOSA-N 378.270 4.012 0 40 GIAB C[C@](CO)(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C(F)(F)F)s1 1615611216 WTYJRHRMIHDSEW-OAHLLOKOSA-N 377.815 4.144 0 40 GIAB Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3 1857524192 MTLUFWWVOINWEL-UHFFFAOYSA-N 376.185 4.046 0 40 GIAB FC(F)(F)c1cccc(OC[C@H]2CCN(c3nc4cnccc4s3)C2)n1 1889166635 PQGJFNOIUYUPEN-NSHDSACASA-N 380.395 4.010 0 40 GIAB O[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242880 XFIDKWOLNVALJM-WOZUAGRISA-N 379.529 4.056 0 40 GIAB CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1 854770 GPSZMONQDUZARZ-UHFFFAOYSA-N 390.447 4.189 0 40 GIAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3cccc(O)c3)n12 929720 QCXINPYBTJHKSV-UHFFFAOYSA-N 392.484 4.244 0 40 GIAB CCc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 954671 CTDQVDFLMWQFRE-LJQANCHMSA-N 393.878 4.422 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)Cc1c(Cl)cccc1Cl)CC2 2331342 OUTCUCCKKBCKHY-UHFFFAOYSA-N 380.271 4.138 0 40 GIAB Cc1cc(C)cc(Oc2coc3cc(OC(=O)[C@@H]4CCCO4)ccc3c2=O)c1 4043285 ZVQFKRFTEHNSDD-SFHVURJKSA-N 380.396 4.287 0 40 GIAB COc1ccccc1-c1ccc(SCC(=O)Nc2cccc(C(C)=O)c2)nn1 4356206 IXIXNJVIBDLYJX-UHFFFAOYSA-N 393.468 4.086 0 40 GIAB COc1cc(NC(=O)COc2ccc(C)cc2)ccc1NC(=O)c1cccs1 4487793 VHADCPAMEUVRSX-UHFFFAOYSA-N 396.468 4.335 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H](C)C3)s2)cc1 4895375 CQQPLTXXEWRTOP-ZDUSSCGKSA-N 376.551 4.195 0 40 GIAB Cc1cc2nc([C@H]3CCCN(C(=S)NCCc4ccccc4)C3)[nH]c2cc1C 4967252 NIGAYFDHQRUQMB-IBGZPJMESA-N 392.572 4.476 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1ccco1 5023773 DJMJZMATLQUCNR-RVDMUPIBSA-N 390.317 4.301 0 40 GIAB Cc1ccn2cc(C(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)nc2c1 5165725 LNNDXOINDGRSDR-UHFFFAOYSA-N 385.423 4.252 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 5404191 QEZJCUOQYHYPKF-UHFFFAOYSA-N 396.390 4.053 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Cl)n1C)c1ccccc1 5448565 CEUCKIJWJPWVRL-ZDUSSCGKSA-N 386.908 4.105 0 40 GIAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)NCC1CCCCC1 5891619 FJSPZWSCJCXCQY-ZDUSSCGKSA-N 378.929 4.098 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccccc1C(=O)Nc1ccccc1 6461106 QSESRMQJHJVQJY-QGZVFWFLSA-N 386.451 4.296 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 7801719 OCELAMMZKAFZQE-LBPRGKRZSA-N 384.863 4.088 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 8479284 RVRKWLPJVFHCGD-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB O=c1[nH]nc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n1C1CC1 8504187 NWJBAXYQRSQPNE-UHFFFAOYSA-N 389.484 4.051 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3cccc(OC(C)C)c3)s2)cc1 8856529 MPMHDIWLFHEHNV-UHFFFAOYSA-N 383.473 4.177 0 40 GIAB COc1ccccc1C(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C(C)(C)C 9462917 ONDHVLGFUUYLAX-UHFFFAOYSA-N 378.472 4.286 0 40 GIAB C[C@H](O)CNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1 9622566 HYRLMSKVNBUBPH-ZDUSSCGKSA-N 394.866 4.005 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccco1 9641418 BOIUMJIHIOXSNI-AWEZNQCLSA-N 394.456 4.090 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 10009680 XAHQEQAXKPIDKF-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10329919 GUYBBHAGCKSHKV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)CCc4ccccc4)n3)cc2NC1=O 11904340 SVHCYUHEPABKQW-ZDUSSCGKSA-N 393.468 4.101 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN[C@@H](C)CCc4ccco4)n3)cc2)n1 12337073 KMMPJZCBIGEONZ-HNNXBMFYSA-N 389.459 4.206 0 40 GIAB CC(=O)c1cccc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 12767696 ZDOVWLWKDQWFIK-UHFFFAOYSA-N 394.471 4.001 0 40 GIAB Brc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)s1 12819338 MLIJWDGJQIUPEC-UHFFFAOYSA-N 394.363 4.443 0 40 GIAB CC(=O)c1cccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 12976907 UHZAKEZELRWQKM-UHFFFAOYSA-N 394.496 4.284 0 40 GIAB CCOC(=O)c1ccoc1CSc1ncnc2c1cnn2-c1ccc(F)cc1 13295358 IAPFOYYHOBGQMX-UHFFFAOYSA-N 398.419 4.017 0 40 GIAB CC(C)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1 15015216 LWRLPZJVIGVCAY-BOPFTXTBSA-N 381.888 4.143 0 40 GIAB C[C@@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1cccc2ccccc12 15814786 QMHFITWZGNPFTC-OAHLLOKOSA-N 397.434 4.173 0 40 GIAB CCNc1nc(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2ccccc12 16397445 SPCVMVBGPAWRNI-GJZGRUSLSA-N 380.517 4.420 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1 19017575 NLMHLFUHJIZFBV-DNVJHFABSA-N 376.500 4.086 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19501201 SXTSGALBCQVLLO-HSZRJFAPSA-N 398.572 4.455 0 40 GIAB Cc1nn(C[C@H](C)C(=O)N2CC[C@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 19578058 ORYCSJPBORVCBS-LIRRHRJNSA-N 396.922 4.354 0 40 GIAB COCCOc1ccc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)cc1 19593726 OOSGJBZCFVJPSR-UHFFFAOYSA-N 397.450 4.141 0 40 GIAB CCC(=O)N1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692889 RYBKLYSRLOFPEJ-SFHVURJKSA-N 378.394 4.001 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nnc(-c2ccccc2)o1 19718275 VJEKLDQUZSXUPB-UHFFFAOYSA-N 394.818 4.283 0 40 GIAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1-c1ccc(CO)o1 20153724 GHTYBOSDHGMPGW-KPKJPENVSA-N 392.480 4.274 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 20493522 YCDAKRUCVRFNQW-CJNGLKHVSA-N 377.868 4.392 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OC1CCCC1)CC(O)=N2 20744840 SQWLDJRFTJNCDU-QGZVFWFLSA-N 389.459 4.416 0 40 GIAB COc1ccc(N[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC(F)F 22766108 KOHXKXDHKCBYQI-LLVKDONJSA-N 380.391 4.127 0 40 GIAB COc1ccc(CC(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1OC 22769054 QUEFUIWCKQEHRF-UHFFFAOYSA-N 393.395 4.391 0 40 GIAB Cc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1 23156911 FEDUEFXHXQWKBM-LJQANCHMSA-N 390.512 4.261 0 40 GIAB O=C1C(=O)N(CN2CCc3sccc3[C@@H]2c2ccccc2)c2ccc(F)cc21 23935187 OHMYAKQZIKPACY-FQEVSTJZSA-N 392.455 4.022 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)NCc1ccccc1OC(F)F 24505732 JXXZUMNGVHIZBY-UHFFFAOYSA-N 378.400 4.172 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)Cc1csc(-c2ccco2)n1 25527810 AOQOGDIPBNBDTM-UHFFFAOYSA-N 390.486 4.385 0 40 GIAB COc1ccc(Cc2nc(CC(=O)Nc3ccccc3F)cs2)cc1OC 28539775 FMHYUPGGGRTLQH-UHFFFAOYSA-N 386.448 4.071 0 40 GIAB C[C@@H](NC(=O)CCCc1nc(-c2cccs2)no1)c1ccc(F)c(F)c1 31698383 HGDQFXYDWIWHQL-LLVKDONJSA-N 377.416 4.276 0 40 GIAB CCOc1cc(C(=O)Nc2nc3c(s2)CCC3)ccc1OCc1ccncc1 31916006 WJPKABHXHRASJI-UHFFFAOYSA-N 395.484 4.257 0 40 GIAB COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 32900759 FVAZGGMFRCPZMY-UHFFFAOYSA-N 396.443 4.023 0 40 GIAB C[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1 33924386 RLAWECAZPMPNFS-RUAUKMDKSA-N 376.481 4.396 0 40 GIAB Cc1cc(C)n(Cc2nn3c(-c4cccc(Cl)c4Cl)nnc3s2)n1 36356860 WDOVZPXXRSAFFU-UHFFFAOYSA-N 379.276 4.021 0 40 GIAB O=C(CCc1ccccc1)NC1CCN(C(=O)CCc2ccccc2Cl)CC1 36390712 KXAXPTWXBXJOKQ-UHFFFAOYSA-N 398.934 4.013 0 40 GIAB CCn1nc(C)c2c(C(=O)Nc3cc(C)no3)cc(-c3ccc(C)cc3)nc21 36614330 IADRGWSITBBHSR-UHFFFAOYSA-N 375.432 4.284 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)c1C 40062868 DKHLIQDYTJROPY-FQEVSTJZSA-N 389.517 4.279 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 40144990 JIZIVCCQUBKAJJ-UHFFFAOYSA-N 392.455 4.353 0 40 GIAB Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(-c3ccccc3)c(C)c2n1 40216583 PKIGJUBIKCVYTM-UHFFFAOYSA-N 389.547 4.468 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3nc(-c4ccccc4)cs3)no2)cc1 40324687 NMCKVGNRYVEOMX-UHFFFAOYSA-N 391.452 4.404 0 40 GIAB CC(C)(C)NC(=O)c1ccc(NC(=O)NCCSCc2ccccc2)cc1 44017354 KWUNCIJWSVFVGC-UHFFFAOYSA-N 385.533 4.270 0 40 GIAB O=C(Oc1ccc(N2CCOC2=O)cc1)c1cc(-c2cccc(Cl)c2)on1 52338293 WKMXTQNZMYUBOG-UHFFFAOYSA-N 384.775 4.171 0 40 GIAB C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccnc1 55161894 PHIQFNKUBKGCNW-HNNXBMFYSA-N 388.423 4.310 0 40 GIAB CCCOc1ccccc1Oc1ncccc1CNC(=O)OCC(F)(F)F 56328768 JUZKHOARPGUDKL-UHFFFAOYSA-N 384.354 4.451 0 40 GIAB Clc1c(-c2nnc3sc(CN4CCOCC4)cn23)sc2ccccc12 57505491 JZWPQKPQBOABCX-UHFFFAOYSA-N 390.921 4.158 0 40 GIAB O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc(-n2ccnc2)c(Cl)c1 58440422 APFLJIAPTZNERU-RMKNXTFCSA-N 389.846 4.363 0 40 GIAB Cc1cc(Br)c(O)c(C(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)c1 65564225 NYRDKZLNKMWJHV-GUYCJALGSA-N 390.277 4.065 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)c(=O)[nH]1 71946969 XOLFERLZKUPTRE-UHFFFAOYSA-N 375.453 4.136 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@H](c2cccc(-c3ccc(CO)cc3)n2)C1 72348994 JOCPBEQZMBMOHI-QFIPXVFZSA-N 386.495 4.190 0 40 GIAB COc1ccccc1NC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607588 REWGYLMVEYRBKT-UHFFFAOYSA-N 395.381 4.184 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100116998 VYQHZWLNARXZGY-NTVBBCBUSA-N 395.547 4.059 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219328344 NJCHRSRSGJWUCV-QZTJIDSGSA-N 375.440 4.268 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)ccc1OC(C)C 222572536 BHGHHGMZLLCPLQ-VHKYSDTDSA-N 383.517 4.467 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccccc2)c1 223932048 HMZVYPAITMXRRZ-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2=CCCCC2)cc1 223933647 DPMSOLVKFAWOLU-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)c1 224138557 ZYGTYVYCSOMATC-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224208442 JCBDAFFXLPATLU-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224543313 NMNJQQWODIDKHI-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCCN2CCc3ccccc32)c1 224668787 FRYKPOGEZBQJOF-IBGZPJMESA-N 380.532 4.455 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(OC)cc1 225489698 OZAOCGAZXWPHDL-LJQANCHMSA-N 383.517 4.260 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225574110 QPCABTPSXCLVRU-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1 225811123 CICNCNKMEAKFON-UHFFFAOYSA-N 399.535 4.326 0 40 GIAB Cc1ccc(COc2c(Cl)cc(/C=C/C(N)=O)cc2Br)cc1 226340890 MWCWSOHZWWIYKY-VOTSOKGWSA-N 380.669 4.488 0 40 GIAB O=C(NC1(c2cccc(OC(F)(F)F)c2)CCOCC1)c1cc[nH]c1C1CC1 585081988 MDHLGSJBTLBLCG-UHFFFAOYSA-N 394.393 4.226 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](c2ccc3c(c2)CCO3)C1 585148864 KAXTZYCZFGJLHV-GOSISDBHSA-N 376.481 4.375 0 40 GIAB O=C(NCC1(c2cccc(F)c2)CCCCC1)N1CCC[C@H](c2cc[nH]n2)C1 604182289 FNLYVHSGXVPOCD-KRWDZBQOSA-N 384.499 4.340 0 40 GIAB Cn1ncc(-c2nc3ccccc3[nH]2)c1NC(=O)C[C@@]12CCCC[C@H]1C2(F)F 622875536 BJSXAOUDNDYOOX-BEFAXECRSA-N 385.418 4.118 0 40 GIAB COc1ccc(NC(=O)c2ccc(N3CCC(C)=N3)cc2)cc1OC(F)F 45768105 KXOORQWOWJFZFD-UHFFFAOYSA-N 375.375 4.135 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 8230824 KWBLPBXXXNWPMZ-CQSZACIVSA-N 399.372 4.245 0 40 GIAB O=C(OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1cccs1 21170736 QWMQCNUVRUDJRZ-KRWDZBQOSA-N 379.437 4.072 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 3205595 ZIBKVQKYJBSGSZ-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CCOc1ccc(OCCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 3531834 HSNZLTYQAGWNPS-UHFFFAOYSA-N 386.429 4.035 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1 11913738 AONCOZFYGIVYFX-ZDUSSCGKSA-N 385.395 4.069 0 40 GIAB O=C(NCC1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1Cl 6336064 RIBNRJZODZGLCQ-UHFFFAOYSA-N 391.298 4.276 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4ccc(O)cc4)C3=C(O)C2)cc1 102576693 RSZXGLLQDYETQM-QVKFZJNVSA-N 388.427 4.058 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)cc1 6551421 NQSQBQDACGVVLP-UHFFFAOYSA-N 392.455 4.300 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 6650443 UMTQAPAXGCRLJL-XYOKQWHBSA-N 388.272 4.373 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 6945641 NGKKZNILSXEUHD-UZUQRXQVSA-N 396.556 4.422 0 40 GIAB CCOC(=O)Cc1csc(SCc2nc(-c3ccc(Cl)cc3)no2)n1 7433875 XMFDETSSRGKYII-UHFFFAOYSA-N 395.893 4.244 0 40 GIAB COc1ccc(CN2CN(Cc3ccccc3)c3nc4ccccc4n3C2)cc1 7499243 JJXAAXFHTGGEAR-UHFFFAOYSA-N 384.483 4.482 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2C=O)o1 7610252 UXRQHAZTEDBILK-UHFFFAOYSA-N 391.792 4.271 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1C(F)(F)F)C1CC1 100426669 MGNVJIQPMFCGFT-GJZGRUSLSA-N 395.425 4.149 0 40 GIAB O=[S@@](CCSc1nnc(Nc2ccc(F)cc2)s1)c1ccccc1 32933443 OLHCYUYUEOOQPT-XMMPIXPASA-N 379.507 4.321 0 40 GIAB CC(C)OC(=O)CCNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 52970470 SRYBLSAUVYMXDK-UHFFFAOYSA-N 378.428 4.080 0 40 GIAB O=C(COc1ccccc1)Nc1ccccc1-c1nc(-c2cccs2)no1 22460298 IMXWIVWNZGCJSQ-UHFFFAOYSA-N 377.425 4.483 0 40 GIAB O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1C(F)(F)F 9467302 FDQZLBHGYAVMCR-UHFFFAOYSA-N 375.759 4.036 0 40 GIAB CC(=O)Nc1cc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)ccc1F 23053507 GMTWJFAIVSNXNO-UHFFFAOYSA-N 378.469 4.127 0 40 GIAB Cc1oncc1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)cc1 54269184 LEYUUKJXKFOBCF-LJQANCHMSA-N 375.428 4.294 0 40 GIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)c1)[C@H]2C(=O)O 102307486 MPFXIFDKUUEHKA-UGQVUOCMSA-N 378.266 4.081 0 40 GIAB Cc1cccc(C)c1-n1nnnc1CN(Cc1ccccc1)Cc1ccccc1 54959690 PXQPANPSINUTAX-UHFFFAOYSA-N 383.499 4.482 0 40 GIAB Cc1nc2cc(NC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)ccc2o1 22131568 MHYRTKSGULIFNP-SFHVURJKSA-N 385.851 4.183 0 40 GIAB CN(Cc1ccc(F)cc1F)Cc1cc2c(cc1Br)OCCO2 24960188 QWMRSRSERQHJOZ-UHFFFAOYSA-N 384.220 4.131 0 40 GIAB CCCCSc1nnc(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 107082291 DPCFEEWVISBRGX-ZOBORPQBSA-N 385.624 4.463 0 40 GIAB N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1C[C@H]1CCCO1 102727034 YVOBVBWRRRXIHH-CYBMUJFWSA-N 375.881 4.204 0 40 GIAB Cc1ccc(OCc2nc(Cn3cccc(C(F)(F)F)c3=O)cs2)cc1 43795018 SRWMMPBQIQYUNK-UHFFFAOYSA-N 380.391 4.259 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ncnc3sc4c(c23)CCCC4)cc1OC 3166369 QYWJLGJKAIGSHM-CSKARUKUSA-N 395.484 4.239 0 40 GIAB O=C1COc2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2N1 22384545 OPBLLWOCTPKRGH-UHFFFAOYSA-N 395.418 4.485 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3F)n[nH]2)c(OC)c1 57413015 YCMIXAJIQWZFJS-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB CCCn1c(SCC(=O)N(CC)c2cccc(C)c2)nc2ccccc2c1=O 57476817 AEXNZWDSZOKWLA-UHFFFAOYSA-N 395.528 4.260 0 40 GIAB CCOC(=O)Nc1ccc2c(CSc3nc(C)cs3)cc(=O)oc2c1 3278977 NREYRANBWBVPPX-UHFFFAOYSA-N 376.459 4.419 0 40 GIAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1-c1ccccc1 2287823 WIBYYIVHXXASSR-UHFFFAOYSA-N 385.471 4.218 0 40 GIAB CCN1CCN(c2ccc(NC(=O)Cc3ccc4ccccc4c3)c(C)c2)CC1 12606493 FEMFWGPFYQNPGN-UHFFFAOYSA-N 387.527 4.471 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(F)c(F)c3)n2)c(F)c1 10994394 QWRMNRMHYJOPHW-UHFFFAOYSA-N 391.374 4.438 0 40 GIAB CCc1onc(C)c1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 3349268 ULTZRMMHUMIBQL-UHFFFAOYSA-N 379.416 4.059 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)C3CCCCC3)cc2)cc1 3345356 GRZGEUVTQMGXFH-UHFFFAOYSA-N 395.503 4.151 0 40 GIAB COc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1OC(C)C 12793475 DNYCHGBYOBBXGX-SFHVURJKSA-N 397.471 4.231 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCCN1C(=O)c1cccs1 12933153 BJRWYTRCRVMVSA-AWEZNQCLSA-N 393.306 4.144 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)O[C@H](C)C(=O)c1ccccc1 12918555 JSWDRCHQSGSBED-CYBMUJFWSA-N 382.441 4.195 0 40 GIAB COC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 62714996 QIZGQBAQBBEDEP-CMDGGOBGSA-N 377.234 4.223 0 40 GIAB Cc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)cc1 13238072 BYJJEZZVEPXDOG-UHFFFAOYSA-N 399.483 4.201 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)c1nc2ccccc2c(=O)[nH]1 4249579 GEYAZLAAEQBCAM-LLVKDONJSA-N 397.891 4.225 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)no1 5246912 SHWGVNZODJDIGH-GOSISDBHSA-N 392.798 4.493 0 40 GIAB CN1C(=S)S[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 5231641 FEUMNJAZKJWHIJ-SNVBAGLBSA-N 380.322 4.285 0 40 GIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCCc1c[nH]c2ccc(C)cc12 4487711 REXSZAPWYHJIHR-UHFFFAOYSA-N 399.878 4.069 0 40 GIAB O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2[nH]ncn12)-c1ccccc1CC3 8716853 LRWDYYDKPXHDSJ-UHFFFAOYSA-N 399.841 4.052 0 40 GIAB COc1ccc([C@@H](CNC(=O)N[C@H]2CCCc3ccccc32)N2CCCC2)cc1 14123626 YLUVDRNXLYNMLD-XZOQPEGZSA-N 393.531 4.209 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC 5477983 DIEXNDSSGRMPJP-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 6549621 XBEGAQXGWZFFJN-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 5560093 BAMXSRMDMZBCTF-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(C(=O)C2CC2)CC1 14582922 PFNYRIGQDIFCNF-UHFFFAOYSA-N 398.425 4.081 0 40 GIAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1OC)n1nc(-c2ccccc2)ccc1=O 6767182 KTAJEJGIIDQCNS-SFHVURJKSA-N 397.862 4.162 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1C1CC1 6993338 VTHJEHBFDIKUKO-CQSZACIVSA-N 385.537 4.031 0 40 GIAB Cc1cc(C)cc(-c2nnc(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)o2)c1 7160360 HILCWTQJZCXOHB-AWEZNQCLSA-N 385.493 4.250 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916085 AWVQXSVXAYIKEY-WTXKDBHASA-N 398.591 4.486 0 40 GIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 7654414 XYAVXDBNHLENIC-AWEZNQCLSA-N 392.908 4.155 0 40 GIAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC(C)CC2)cc1 22853340 QBUUTMIHXONDAN-SFHVURJKSA-N 384.549 4.443 0 40 GIAB COCCNc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1 7843535 MBAOJBUUAHXVCM-UHFFFAOYSA-N 385.489 4.064 0 40 GIAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@@H](C)c1cc2ccccc2o1 8160600 IOEASUWJRQIIRQ-HNNXBMFYSA-N 392.484 4.291 0 40 GIAB COc1ccc2nc(S[C@@H](C(=O)Nc3cc(C)on3)c3ccccc3)[nH]c2c1 16804635 GEIBPIXVGBKOKK-GOSISDBHSA-N 394.456 4.340 0 40 GIAB CC[C@H](Nc1ncnc2scc(-c3ccc(OC)cc3)c12)c1nc(C)n[nH]1 72310994 BITYCABCRXROQK-HNNXBMFYSA-N 380.477 4.357 0 40 GIAB CCn1c(SCc2cccs2)nnc(Nc2cccc(Cl)c2)c1=O 28538171 ZDYSNQVZTWCOLX-UHFFFAOYSA-N 378.910 4.409 0 40 GIAB O=C(Nc1ccc(OCCc2ccncc2)cc1)C1=NO[C@@H](c2ccccc2)C1 95953753 RHBZXBRSTHVSAV-JOCHJYFZSA-N 387.439 4.159 0 40 GIAB CC1=Nc2c(c(C)nn2Cc2ccccc2Cl)[C@H](c2ccc[nH]c2=O)S1 79501522 AVRAVQNNRDJTEM-KRWDZBQOSA-N 384.892 4.468 0 40 GIAB CN(CCC(=O)N[C@H](Cc1ccc(Cl)cc1)c1ccccn1)c1ccncc1 543713909 SEJVVKIJXRKPCL-OAQYLSRUSA-N 394.906 4.057 0 40 GIAB C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCC[C@@H]1C 110492837 SWPXVCDCIBEVTP-MGHJUXKNSA-N 383.410 4.345 0 40 GIAB O=C(N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)OCc1ccccc1 34096521 DRUXDTIGARAROZ-NRFANRHFSA-N 375.424 4.198 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccccc2)n1 72376789 FBSDRLMAVILSNP-LJQANCHMSA-N 376.435 4.232 0 40 GIAB COc1ccc(C(C)(C)CNC(=O)c2sccc2Br)cc1OC 78557268 FKSUDWXUNUJUPH-UHFFFAOYSA-N 398.322 4.235 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1cccnc1Oc1cccc(F)c1 32924723 OINZTUXHLVWBIX-UHFFFAOYSA-N 386.810 4.362 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104847 AHCGVMQAMMKOBS-RLFYNMQTSA-N 384.549 4.435 0 40 GIAB Cc1cccc(NC(=O)Cn2ccc3ccn(Cc4ccccc4C)c3c2=O)c1 62007352 ZORLMLIFNBKMTA-UHFFFAOYSA-N 385.467 4.107 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3Cl)no2)cc1 32611994 BHYNCSGCXWBOIP-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCOC(=O)c1c(CSc2nnc(CSC)o2)nc2ccccc2c1C 31169320 WNYWQAIAYJQQJH-UHFFFAOYSA-N 389.502 4.258 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccccc3F)C2)c1 44865850 KZXNOPSPCOHPLB-QZTJIDSGSA-N 382.479 4.172 0 40 GIAB COc1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984375 OIOBLRRUBYPEGG-UHFFFAOYSA-N 390.940 4.327 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)[nH]1 225059395 CLEZBQYZHCNUAG-RTWAWAEBSA-N 391.544 4.193 0 40 GIAB CCc1nc2ccc(C(=O)NC3(c4noc(C)n4)CCCCC3)cc2nc1CC 40040096 ACCAXMVTIVPNGE-UHFFFAOYSA-N 393.491 4.035 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 223270722 LNLWAUIDFCIXML-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB Cc1ccc(C(=O)N[C@H](C)C(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 225199999 SVHWLIALQQKFJW-QGZVFWFLSA-N 388.533 4.187 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2C)c(C)c1 225201098 AOTXOHASLYRZOF-KRWDZBQOSA-N 388.533 4.187 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2nnc(C(C)C)s2)c(Br)c1 48333576 BMJCYFZYYMQUQM-JTQLQIEISA-N 384.299 4.138 0 40 GIAB C[C@H](Cc1ccco1)NC(=O)CCn1ccc2cc(Br)ccc21 41105502 RLVSZFFLWKYUOK-CYBMUJFWSA-N 375.266 4.134 0 40 GIAB COc1ccccc1CCCNC(=O)c1cc(Br)ccc1Cl 225072647 CFFDHGCFMFWPHR-UHFFFAOYSA-N 382.685 4.474 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCC1(c2ccccc2)CCOCC1 225786060 YNZADLKLCVZSNJ-NRFANRHFSA-N 381.516 4.325 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 40097045 HTCDYMFEOINPGN-LLVKDONJSA-N 381.354 4.426 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C 224952885 PENVAGYYISUHBC-UHFFFAOYSA-N 380.488 4.201 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223424431 SQZOBHNLZCFPPA-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB Cc1cc2c(c(=O)[nH]1)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 95478186 LPOVYEFIGBNKKH-AWEZNQCLSA-N 383.488 4.425 0 40 GIAB Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1cccc(COc2ccccc2)c1 96183407 OVWVKFOUNVEVIB-UHFFFAOYSA-N 399.516 4.461 0 40 GIAB Cc1ccc(NC(=O)c2ccc3nnc4nc(C)n(C5CCCC5)c4c3c2)cn1 96146622 YMTGHRBQCOFKFO-UHFFFAOYSA-N 386.459 4.359 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(OC)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257234338 GTAYLFPUVVKSRH-ZQAUXDFRSA-N 393.499 4.012 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3C=CCC3)CC2)on1 257226811 FMGZPMCFCCNLRX-FHWLQOOXSA-N 394.519 4.495 0 40 GIAB CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253505537 XEFQRGKUCOMYSC-PFZOMXFUSA-N 388.548 4.399 0 40 GIAB biogenic,in-vitro Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 260707914 CLAUBIPPONVXDV-ZDUSSCGKSA-N 389.956 4.161 0 40 GIAB O=C(O)c1cccnc1CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 652431374 KSOXZWNQLXSVDB-UHFFFAOYSA-N 395.286 4.268 0 40 GIAB O=C(C[C@]12CCCC[C@@H]1C2(F)F)NCc1cccnc1-n1cnc2ccccc21 685939011 CCWNMGYLROMZRP-GHTZIAJQSA-N 396.441 4.252 0 40 GIAB C[C@H](c1ccccc1)N1CCC(NC(=O)NCc2cccc3occc23)CC1 952993172 BTRPZQMSLJHSPK-QGZVFWFLSA-N 377.488 4.458 0 40 GIAB COc1cccc(Cn2cc(C)cc(NC(=O)c3ccccc3Cl)c2=O)c1 5000910 ADZGMSYBWLMDRI-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl 5471013 PJVCQOPIUPVXOC-UHFFFAOYSA-N 380.897 4.152 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1 5519291 IVVAYYJLBMEHIL-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB COc1ccccc1[C@H]1c2cc3c(cc2O[C@@](C)(N2CCCC2)[C@@H]1C)OCO3 5765758 FAZGJJUOWJTADB-AIYSXCBHSA-N 381.472 4.396 0 40 GIAB CCCCCc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 5978241 KVAKULJATMFOBP-UHFFFAOYSA-N 390.524 4.069 0 40 GIAB COc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)c(OC)c1OC 11452547 ONSSVUULDQOMJW-UHFFFAOYSA-N 383.488 4.197 0 40 GIAB O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1cc2ccccc2c(=O)s1 12193505 WVJVCTSPVCOPOJ-UHFFFAOYSA-N 397.456 4.095 0 40 GIAB CCOC(=O)c1ccc(NN2C(=O)c3ccccc3N[C@@H]2c2ccccc2)cc1 13914058 RTHDWJYEEYHUIB-NRFANRHFSA-N 387.439 4.457 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 14006549 DZNZLDYMWIMIAT-MRXNPFEDSA-N 396.487 4.164 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 14609718 BHUIUJUFOOZCJX-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB O=S(=O)(NCc1ccc(CN2CCCC2)cc1)c1cc(Cl)ccc1Cl 15335988 IKZFNVJCLCIZHW-UHFFFAOYSA-N 399.343 4.068 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 17156397 SLPSHHGDZXVTHG-HNNXBMFYSA-N 383.879 4.460 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@H](c2sccc2C)N2CCC31CC2 19238562 LJTOIYKODCVLMF-OAQYLSRUSA-N 379.529 4.408 0 40 GIAB O=C(C1CC1)N1CCC2(CC1)CN(Cc1ccccc1)C[C@H](c1ccccc1)O2 19371693 CRVLPGWQWPGBBZ-HSZRJFAPSA-N 390.527 4.031 0 40 GIAB CCn1nc([C@H](C)C(=O)Nc2cc(C)cc3cccnc23)c2ccccc2c1=O 19660580 VPPSHANXXMBEKC-HNNXBMFYSA-N 386.455 4.015 0 40 GIAB O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2Cc1cccc2ncccc12 19712624 ZPHLQUILPYNFSL-PWWKTKHKSA-N 385.511 4.262 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(Cc3nc4ccccc4n3C(C)C)CC[C@@]21C 19713381 BPQHRFGEYJTHPT-GMAHTHKFSA-N 382.552 4.373 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC 1509401 QYWOZAGRBYPTIR-AUWJEWJLSA-N 378.211 4.355 0 40 GIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(C(C)C)cc3)C2=O)CC1 6348722 VMGXMJPCRKUZSD-LDADJPATSA-N 386.517 4.105 0 40 GIAB CC[C@@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2ccc(F)cc2)C1=O 12241999 WPOIRCFRROZQHQ-SFHVURJKSA-N 379.387 4.354 0 40 GIAB Cc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3cccs3)n2)cc1 3313431 VZEACGVSGJDSGS-CMDGGOBGSA-N 384.482 4.375 0 40 GIAB COc1cc2c(cc1NC(=O)c1nn(C)c(=O)c3ccccc13)oc1ccccc12 5700616 PMQOFTFMAPAZHR-UHFFFAOYSA-N 399.406 4.094 0 40 GIAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1 4491956 NZIJRCURXAGCBM-NRFANRHFSA-N 393.487 4.408 0 40 GIAB biogenic,in-vitro COc1cccc(C(=O)NC[C@H](c2ccsc2)N2CCCCCC2)c1OC 8863008 FTMBSGWCWCCWCD-GOSISDBHSA-N 388.533 4.112 0 40 GIAB O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1ccc(F)c(Cl)c1 17201082 LBWNFBKKJWGUML-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc(-c2ccco2)s1 2086896587 VOFNZYAETIRDSN-UHFFFAOYSA-N 391.514 4.155 0 40 GIAB COc1cc(C(=O)N2CCCC[C@@H](c3ccc(F)cc3)C2)cc(OC)c1OC 211078617 ZASFLPFKOPXMRF-MRXNPFEDSA-N 387.451 4.261 0 40 GIAB C[C@H]1CCc2nc(NC(=O)Cc3c(F)c(F)c(F)c(F)c3F)sc2C1 10448918 WQFHZBKKUOWFMX-LURJTMIESA-N 376.350 4.145 0 40 GIAB O=C(CSc1ccccc1Cl)N1CCC[C@H]1c1nnc2n1CCCCC2 40080192 LLYCPIFQBCRXFA-HNNXBMFYSA-N 390.940 4.114 0 40 GIAB COc1cccc([C@H](CNc2nc(-c3ccncc3)nc3ccccc23)N(C)C)c1 40040260 TTWUNQZSUZNDHV-QFIPXVFZSA-N 399.498 4.415 0 40 GIAB Cc1nc2c(cc(OCC(=O)N(C)c3nccs3)c3ccsc32)s1 40133654 LXNUXPSEVBUIAX-UHFFFAOYSA-N 375.500 4.318 0 40 GIAB N=c1c2c(ncn1CCCO)Oc1ccc3ccccc3c1[C@@H]2c1ccccc1 101137682 HHUMRIVZTINECY-FQEVSTJZSA-N 383.451 4.184 0 40 GIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1cccc(OC)c1OC 676359 FXOXRILBHAGASP-UHFFFAOYSA-N 377.462 4.318 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCCc2ccccc21 784656 JOQDAUOEZIUULW-UHFFFAOYSA-N 390.468 4.289 0 40 GIAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 806841 KSYHVHJAUOIWOA-CQSZACIVSA-N 395.484 4.075 0 40 GIAB Cc1c(Cl)c(Cl)nc(Cl)c1C(=O)NC(=O)NCCc1ccccc1 1080272 GMKPZVYBIORRGW-UHFFFAOYSA-N 386.666 4.032 0 40 GIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Cl)c1 2217718 PHEDQIMYTDQSAC-GOSISDBHSA-N 383.831 4.028 0 40 GIAB CCN(CC)c1ccc(-c2nn3c(-c4cccc(OC)c4)nnc3s2)cc1 2356385 XEJJYEJWZXHLCE-UHFFFAOYSA-N 379.489 4.375 0 40 GIAB CCN(C(=O)COC(=O)c1cc(OC)cc(OC)c1)c1cccc2ccccc12 3253842 QGOQPINCCSQMDG-UHFFFAOYSA-N 393.439 4.067 0 40 GIAB Cc1cc2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2c2ccccc12 3326978 CIPHWRQNMLIGFK-HNNXBMFYSA-N 388.496 4.261 0 40 GIAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(F)cc3)c2C1 3346966 CWOQQYWPEQDWHZ-AWEZNQCLSA-N 392.430 4.294 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1cc2cc(Br)ccc2oc1=O 3414397 CVCWQPBNUDEPRS-KRWDZBQOSA-N 398.256 4.363 0 40 GIAB COc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3)s2)c1 3557356 KZHSCDMCVNRYHX-GFCCVEGCSA-N 386.502 4.410 0 40 GIAB CN(C)/C(COc1ccc(Cl)cc1Cl)=C1\N=C(c2ccccc2)OC1=O 4110030 WOPZBCJLGSPHLE-ICFOKQHNSA-N 391.254 4.149 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21 4193315 AUSXAPMHXMDHQX-UHFFFAOYSA-N 379.840 4.037 0 40 GIAB COc1ccc(NC(=O)Cn2c(C)c(C(=O)C(F)(F)F)c3ccccc32)cc1 4450104 XYAVIJZWXUDVQT-UHFFFAOYSA-N 390.361 4.342 0 40 GIAB CCN(CC)c1ccc2cc(C(=O)Nc3cccc(C)c3C)/c(=N/O)oc2c1 4550414 BPUOHEUORBZWQN-GYHWCHFESA-N 379.460 4.438 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 4672146 XTZFUXRGQFBLJD-UHFFFAOYSA-N 376.250 4.197 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 4677705 ZRWFUYRCCPWUGW-UHFFFAOYSA-N 389.952 4.213 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccccc1Cl 4699781 UJNZVAUPNVBANA-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB CCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OC)c(Cl)c3)nc2c1 4705268 IPRIXMDKMSQERB-UHFFFAOYSA-N 389.864 4.380 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(C)=O)cc1 4816860 HUSDIEPWXUFUSZ-RBUKOAKNSA-N 382.851 4.027 0 40 GIAB C[C@H](OC(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(Br)cc1 5111959 NCYXZTKIBGQWFE-JTQLQIEISA-N 382.641 4.287 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(c2ccccc2)=N1 5213589 JSHBDFZWBPTZGD-UHFFFAOYSA-N 398.875 4.119 0 40 GIAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(F)cc1 5322849 DQCZGSNHRDHJRX-UHFFFAOYSA-N 395.430 4.401 0 40 GIAB Cc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1 5451833 PTMDAYTZUJDLDE-UHFFFAOYSA-N 378.453 4.046 0 40 GIAB O=C(c1cccs1)c1noc(-c2ccco2)c1S(=O)(=O)c1ccccc1 5684518 OXRLQUGSSPDNAU-UHFFFAOYSA-N 385.422 4.060 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 6021203 HWEZHQAHGHRTDV-OAHLLOKOSA-N 389.879 4.381 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1N1CCOCC1 6247942 KHBFWIRPIYHVJA-UHFFFAOYSA-N 398.812 4.377 0 40 GIAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1 6320755 HOTDPCBQUSMQGR-UHFFFAOYSA-N 379.671 4.038 0 40 GIAB CN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCCCC1 6343613 DXODVJYRQZJHPN-UHFFFAOYSA-N 390.480 4.031 0 40 GIAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1 7604456 CQWCRJODGPKQBF-UHFFFAOYSA-N 399.402 4.402 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)ccc3nsnc23)c(Cl)c1 8072150 ZQGDGGQAWMCIRD-UHFFFAOYSA-N 397.312 4.433 0 40 GIAB O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2 8295032 ADTANUWZRACORU-FXAWDEMLSA-N 376.500 4.041 0 40 GIAB biogenic,in-vitro Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C 8329145 SQOFRLYICGFHOO-ZDUSSCGKSA-N 377.469 4.087 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 8561915 PYXJGUXLSRJQGU-UHFFFAOYSA-N 390.480 4.031 0 40 GIAB CC[C@H](NC(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1ccc(OC)cc1 8935339 UIFJUGOJWBILKR-QFIPXVFZSA-N 394.515 4.123 0 40 GIAB Cc1ccc(N2C[C@H](CNC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 9040546 NMGGJRKYHFXZCN-AWEZNQCLSA-N 391.393 4.188 0 40 GIAB CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(OC)cc4)o3)oc12 9168993 GWVNPBMMYVPXBN-UHFFFAOYSA-N 393.399 4.071 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 9194294 AFWSOMRHOKTFIN-UHFFFAOYSA-N 379.412 4.311 0 40 GIAB Cc1ccc(-c2nnc3sc(Cc4cccc5ccccc45)nn3c2=O)cc1 9575371 DYFQZSQODQXGAK-UHFFFAOYSA-N 384.464 4.265 0 40 GIAB COc1ccc(Cl)cc1NC(=S)N1CCN(c2cc(C)ccc2C)CC1 9877002 LUOBCGQCHFULHE-UHFFFAOYSA-N 389.952 4.484 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC(=O)c1ccc(Cl)cc1 10785412 SQITYLPLPIHILN-UHFFFAOYSA-N 381.863 4.147 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)NC12CC3CC(CC(C3)C1)C2 12104383 JORDBLWYFKHBEC-UHFFFAOYSA-N 388.581 4.105 0 40 GIAB O[C@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccccc1F 12407071 MJFXSHSPXLNQSR-GHTZIAJQSA-N 376.541 4.140 0 40 GIAB O=C(CN1CCCc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 12516682 NYTJPRQAYSNAIJ-GOSISDBHSA-N 391.540 4.455 0 40 GIAB O=c1[nH]c(CSc2ncc(-c3ccccc3)n2C2CC2)nc2ccsc12 12525063 VDFUUQMMXUNWIK-UHFFFAOYSA-N 380.498 4.475 0 40 GIAB COc1ccc(CN(C)C(=O)CSc2cc(C)c3ccccc3n2)cc1OC 12540960 WIHRSLOTHLZROY-UHFFFAOYSA-N 396.512 4.311 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)[C@@H](C)Sc2ccc(C)cc2)CC1 12557905 RVUXFDUHGOLDDO-GOSISDBHSA-N 383.561 4.256 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N[C@H](C)c3ccc(F)cc3)ccc2c1 12743672 IMIMUDKKRVBCGH-MRXNPFEDSA-N 380.463 4.297 0 40 GIAB O=C(Nc1ccnn1C1CCCC1)c1cnc2c(cnn2Cc2ccccc2)c1 12752196 RMBYJOQRGZDOQG-UHFFFAOYSA-N 386.459 4.044 0 40 GIAB CC(=O)c1cccc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1 12766768 GJUQKMQFQYXOAP-UHFFFAOYSA-N 388.452 4.451 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1occc1COc1ccccc1 12927234 QOPVRPZBBNDSES-UHFFFAOYSA-N 380.400 4.078 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc(F)c(Cl)cc1Cl 13018758 CTVKKTRGXXETNN-UHFFFAOYSA-N 388.222 4.088 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1 13039562 LVVQITUMFNAXBN-HXUWFJFHSA-N 395.547 4.435 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CCC(C)CC2)cc1 13041390 AEIYXGKQEGZXJU-QGZVFWFLSA-N 395.503 4.006 0 40 GIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 13042337 QEZOVIULWZJMOF-UHFFFAOYSA-N 379.787 4.477 0 40 GIAB Cc1noc(C)c1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13137308 QCABZWPKJQVXCT-UHFFFAOYSA-N 390.892 4.336 0 40 GIAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](c2nnc3ccccn23)C1 13728395 PGTLIFXDTOMHIA-CYBMUJFWSA-N 375.259 4.056 0 40 GIAB CCCC[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 13757447 MMPNJVSWEOJWGD-OTWHNJEPSA-N 384.863 4.209 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C(F)(F)F)cc1 14248417 MKIWXOYSDWCVTB-UHFFFAOYSA-N 390.405 4.262 0 40 GIAB COc1ccc([C@H](C)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F 14253865 GSRDIRHHZOBXNT-VIFPVBQESA-N 378.252 4.181 0 40 GIAB CCN(C(=O)CN1CCC[C@@H]1c1cc(OC)ccc1OC)c1ccc(F)cc1 15312887 XJJRBFHXZIIGRW-HXUWFJFHSA-N 386.467 4.033 0 40 GIAB COc1cccc(-c2nc(CNc3ccccc3SCC(N)=O)cs2)c1 17525114 IQHNHZFALPNAMR-UHFFFAOYSA-N 385.514 4.008 0 40 GIAB CC(C)N1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 17819737 ZBXVSTGPBWLDPQ-UHFFFAOYSA-N 388.515 4.142 0 40 GIAB COc1ccc(Cl)cc1CN(c1nccs1)S(=O)(=O)c1ccccc1 18597675 JFRDBDNQPFQTFF-UHFFFAOYSA-N 394.905 4.201 0 40 GIAB COc1ccc(CN2CCC([C@@H](NC(=O)C(C)(C)C)c3ccccn3)CC2)cc1 19082032 HEBUSWSKGZAUEF-JOCHJYFZSA-N 395.547 4.206 0 40 GIAB Cc1[nH]c2c(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)cccc2c1C 19576934 SGKDSHMICQDJBW-LJQANCHMSA-N 376.435 4.177 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N(C)Cc1ccc(OC)c(OC)c1 20109002 JTLOIFKXUOHDCY-INIZCTEOSA-N 377.868 4.173 0 40 GIAB CC(=O)N(c1nc(COC(=O)c2ccsc2)cs1)c1ccccc1F 22538205 VXTAKIALSIZYRF-UHFFFAOYSA-N 376.434 4.385 0 40 GIAB Cc1noc(C)c1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 24093495 ZKFOGDYHIJDSMV-UHFFFAOYSA-N 381.398 4.482 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1c(C)oc2ncn(C)c(=O)c12 24175902 RBDXBKOMWSLPMI-UHFFFAOYSA-N 382.460 4.106 0 40 GIAB C[C@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 24842919 QRMLNTSDZKWLSE-INIZCTEOSA-N 380.517 4.117 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1cccc(NC(=O)C(C)C)c1 27262131 IOKGRDFRQRNUNB-UHFFFAOYSA-N 390.487 4.014 0 40 GIAB O=C(NCCOc1ccccc1)[C@H](c1ccccc1)c1cc(Cl)ccc1O 30836537 KZUCVUGDQADZAW-OAQYLSRUSA-N 381.859 4.373 0 40 GIAB CN(C)CCNC(=O)C[C@@](C)(c1cccc(C(F)(F)F)c1)c1cccs1 31813882 WNQXJWRFMJCWSY-SFHVURJKSA-N 384.467 4.141 0 40 GIAB C[C@@]1(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)CC1(Cl)Cl 31894690 SHFLRDUDFIPFDP-BBRMVZONSA-N 393.717 4.316 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OCC(C)C)c1)CC(O)=N2 32074681 DDCMPJPPOLYMQU-KRWDZBQOSA-N 377.448 4.129 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21CC(O)=Nc2c1cnn2Cc1ccccc1Cl 32106174 JMDHPQVPIIOGGG-NRFANRHFSA-N 392.846 4.123 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1Cl 32593651 IGWSGVLYWLNLBG-UHFFFAOYSA-N 392.246 4.010 0 40 GIAB C[C@@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(c1ccccc1)c1ccccc1 33178172 XVYNHNNVMOVTJQ-OAHLLOKOSA-N 387.405 4.239 0 40 GIAB CCOC(=O)C1=C(C)NC(SCC)=N[C@H]1c1cccc(Br)c1 33661093 YJBYJJYCUMDIOD-AWEZNQCLSA-N 383.311 4.040 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cc(-n2cnnc2)ccc1Br 35684149 IWCJMJLCSZAVRG-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB CCC(CC)N(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C1CC1 40142119 IVJGVYBLOCQADF-MRXNPFEDSA-N 392.565 4.043 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)O[C@H](c1ccccc1)c1ccccn1 42622535 NVPIFSLKGLSNHA-HXUWFJFHSA-N 391.452 4.459 0 40 GIAB COc1cc(CN(C)Cc2cc(Cl)cc3c2OCOC3)ccc1OC(F)F 42978516 LQMUQLNUKZRUBP-UHFFFAOYSA-N 399.821 4.449 0 40 GIAB Cc1cc(C(=O)NC2CCN(CC3(c4ccccc4)CCCCC3)CC2)on1 45321814 GKRUCAPEKRRFCW-UHFFFAOYSA-N 381.520 4.079 0 40 GIAB Cc1cc(C)c2oc(-c3cc(N4C[C@H](C(=O)O)CC4=O)ccc3Cl)nc2c1 45887557 UPBGJPLOCQHPDW-GFCCVEGCSA-N 384.819 4.203 0 40 GIAB Cc1ccc2c(CC(=O)N(CCN(C)C)Cc3ccccc3F)coc2c1C 48309466 JWWXCOLDBCQVDE-UHFFFAOYSA-N 382.479 4.322 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 48652855 GCENGLHWRGJQHP-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB CC(C)Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1 57291765 CJMKURHJZPAESE-UHFFFAOYSA-N 392.528 4.283 0 40 GIAB CCN(C)Cc1cccc(CNC(=O)CCc2ncc(-c3ccccc3)o2)c1 58292498 YPRYVJOSEDXZTM-UHFFFAOYSA-N 377.488 4.042 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2F)C[C@@H](C)O1 58406746 VSLVCIGXAPNLJQ-IAGOWNOFSA-N 382.479 4.500 0 40 GIAB Cc1ccc2c(CC(=O)N(C)Cc3nc(-c4ccccc4)no3)coc2c1C 72390482 ILVZQRLPJCRSDL-UHFFFAOYSA-N 375.428 4.301 0 40 GIAB COc1ccc(CCNC(=O)N(CCc2cccs2)Cc2cccnc2)cc1 77183902 CYMQIFFPQGMZTM-UHFFFAOYSA-N 395.528 4.149 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 79494768 WFKGDWGDNQLDRF-NQIIRXRSSA-N 398.547 4.024 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2cc(Cl)cc(Cl)c2)no1 89262986 MKUGOZRMAAXOBW-UHFFFAOYSA-N 379.199 4.444 0 40 GIAB Cc1cc(C(=O)CN2CC=C(c3ccccc3)CC2)c(C)n1C[C@@H]1CCCO1 89575708 IVMDOPAEACTLBG-QFIPXVFZSA-N 378.516 4.256 0 40 GIAB O=C(NCCCCCc1nnc2ccccn12)c1c[nH]c2cc(Cl)ccc12 95472942 ICBISZASTASVLR-UHFFFAOYSA-N 381.867 4.007 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)[C@@H]2OCCc3ccccc32)cn1 95972769 PIZIQLHKWWNYIR-JOCHJYFZSA-N 390.439 4.443 0 40 GIAB CC(C)n1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c2ccccc21 96223107 NDMVIKIRMRSGHS-UHFFFAOYSA-N 397.500 4.014 0 40 GIAB COc1cc(OC)cc(C2=N/C(=C/C3=Cc4cc(Cl)ccc4OC3)C(=O)O2)c1 96935648 PHKUBTSGARGRHG-NGYBGAFCSA-N 397.814 4.021 0 40 GIAB C[C@H](C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 98211763 NMWQCNCRNUHUNE-INIZCTEOSA-N 394.906 4.182 0 40 GIAB Cc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 100426535 RCKCRFYAYVMSQL-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB CCCC(=O)NC[C@H]1CC[C@H](c2nc(NC3CC3)ncc2-c2cc(C)no2)CC1 100744275 YWZZPFSRIYVWMO-IYBDPMFKSA-N 397.523 4.204 0 40 GIAB C[C@]12C[C@@H](NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2 101084963 GUKNKGAMRPRIQK-PBHICJAKSA-N 395.203 4.497 0 40 GIAB O=C1S/C(=C\c2cc(Cl)ccc2O)C(=O)N1CCOc1ccccc1 106757604 UFOJHILDXONBNK-WJDWOHSUSA-N 375.833 4.161 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cs1 208009483 RQAAJNZMHMDWPT-CQSZACIVSA-N 395.459 4.249 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219616113 WSUXWVQTEXJTHE-KRWDZBQOSA-N 385.851 4.206 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 222980919 BEOMKOPCCMQUSI-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)[nH]1 223885160 GJUKDBXWUDQHOK-NHCUHLMSSA-N 391.544 4.270 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224136886 YAJUNYWKNZKJTC-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)c1 224827146 FIALHFPOUIDEIE-RBUKOAKNSA-N 397.525 4.337 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224956517 ILIIRJCHRKKFRE-OAQYLSRUSA-N 384.495 4.090 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCc1ccccc1 225326697 UTFVFGDYHNLLSA-PGMHBOJBSA-N 390.508 4.186 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2ccccc2Br)cc1 225762044 KFVYYVXMNBUNOH-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB O=C(NCC1CCN(C2CCSCC2)CC1)c1cccc(C(F)(F)F)c1 252522939 BMGANKHKNDEEQC-UHFFFAOYSA-N 386.483 4.043 0 40 GIAB Cc1ccnc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257252694 JVTLAGZDUJLODK-INIZCTEOSA-N 377.444 4.123 0 40 GIAB O=C(c1ccc(F)cc1)N1CCO[C@H](c2cccc(Cc3ccccc3)n2)C1 257271629 MZCIJFOAZJIDTR-QFIPXVFZSA-N 376.431 4.025 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)c1 257279737 OHYJATWIIFFCSX-OAQYLSRUSA-N 394.446 4.319 0 40 GIAB COCCn1c(C)c(C)c([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c1C 260781502 SVNXKYFPMAQUBX-CAYVGHNUSA-N 384.549 4.044 0 40 GIAB O=C1N/C(=C\c2cccc(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 408932569 XMLBWSAMHVACFV-DHDCSXOGSA-N 391.652 4.195 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2C)C1 622794434 ABYXTAPMHJAIEF-WOIUINJBSA-N 392.499 4.097 0 40 GIAB O=C1NCCCOc2ccccc2CCCCCC12CCN(CC1CC1)CC2 643588808 JUFQCOZBLSYNJG-UHFFFAOYSA-N 384.564 4.180 0 40 GIAB Cc1cccc(C)c1OC[C@H](NC(=O)N1CC2(C1)CC2(F)F)c1ccccc1 654483941 ZQCYYKFHPJXCCF-SFHVURJKSA-N 386.442 4.474 0 40 GIAB CCN(c1ccccc1)c1ccc(CNC(=O)N2C[C@H](C)[C@](C)(CO)C2)cc1 664228237 MRGMJRQDEZPAMD-MBSDFSHPSA-N 381.520 4.005 0 40 GIAB CO[C@@H]1CCCN(C(=O)NCc2ccc(OC(C)C)cc2C(F)(F)F)CC1 679970417 ZKYFMFDHTGDGMR-OAHLLOKOSA-N 388.430 4.203 0 40 GIAB COc1ccccc1NC(=O)N1CCC(COc2ccncc2Cl)CC1 1889191859 YHLZGCCFWYGVAY-UHFFFAOYSA-N 375.856 4.067 0 40 GIAB NC[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 2527101 GHBGSKWVDCQDSR-LJQANCHMSA-N 384.479 4.321 0 40 GIAB COc1ccc(OCCC(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 17654160 GKPQEVYDHQHAOX-UHFFFAOYSA-N 392.835 4.022 0 40 GIAB O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCOCC1 4150580 QHAQFOIXFHDOMH-AONIPZHHSA-N 388.511 4.456 0 40 GIAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1Br 4976695 FETKFZVWCWAKQR-UHFFFAOYSA-N 388.290 4.220 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@@H](C)Oc3ccc(Cl)cc3)no2)cc1 41155668 NGBMJELUXRUFJL-CYBMUJFWSA-N 386.835 4.201 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC(C)C)ccc2Cl)cc1C 6352400 HBSRRUMYLJPGQW-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB COc1cc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc(OC)c1OC 7053887 UNRXQJXARGXXQG-UHFFFAOYSA-N 393.505 4.055 0 40 GIAB O=C(O)/C(=C/c1ccc([N+](=O)[O-])o1)Sc1nnc(-c2ccc(Cl)cc2)o1 7603220 AMXVLZYKVLJVRJ-XFFZJAGNSA-N 393.764 4.109 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(-n2nc(C)cc2C)cc1 2661946 FHEGYDASUWEDKU-UHFFFAOYSA-N 378.428 4.057 0 40 GIAB COc1cccc2c(C)nc(Nc3nc(-c4ccccc4Cl)cc(=O)[nH]3)nc12 10157419 RRPSDLLDWFKBKV-UHFFFAOYSA-N 393.834 4.094 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(O)c1)N(c1ccccn1)C3=O 2703661 QPXLJTAPLQGLJJ-NRFANRHFSA-N 398.418 4.260 0 40 GIAB O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc2C1 646285 QQJWMMSLQRQRGC-GOSISDBHSA-N 398.768 4.095 0 40 GIAB COC(=O)c1ccccc1NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 682506 CZLZWPYOWRTPSO-INIZCTEOSA-N 387.435 4.446 0 40 GIAB Cc1cc(C)c2c(N)c(-c3nnnn3-c3cccc(C(F)(F)F)c3)sc2n1 12112951 VNKBKUKLHSTSFO-UHFFFAOYSA-N 390.394 4.157 0 40 GIAB CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCc2ccccc2C1 16780726 BMSRZNFSVYQZPQ-UHFFFAOYSA-N 379.909 4.184 0 40 GIAB CCc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1 23126352 DEBHCUICEPXUQZ-UHFFFAOYSA-N 389.480 4.326 0 40 GIAB C[C@@H](NC(=O)COC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 54909556 YZGUXSXDLHSKFE-QGZVFWFLSA-N 389.451 4.399 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1ccsc1 24383955 ZQVCQYZLEGCTTA-IBGZPJMESA-N 386.561 4.459 0 40 GIAB O=C(Nc1ccc(Cl)c2cccnc12)c1ccc(S(=O)(=O)C(F)F)cc1 12596245 VEUXWMRHMSPQRK-UHFFFAOYSA-N 396.802 4.137 0 40 GIAB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)cc2o1 12541575 YJRVZWDOOAPYEW-UHFFFAOYSA-N 398.465 4.073 0 40 GIAB Cc1cccc(Nc2nnc(SCCn3c(C)csc3=O)s2)c1C 12554787 FRGCONWYBYBQAF-UHFFFAOYSA-N 378.548 4.222 0 40 GIAB O=C(c1csc(-c2ccoc2)n1)N1CCC([C@@H](O)c2ccc(F)cc2)CC1 108456099 IUZMJXCONSUYDS-SFHVURJKSA-N 386.448 4.128 0 40 GIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)NC(=O)CS2 28718898 FBVNVYGRAPQVIE-QPJJXVBHSA-N 378.375 4.402 0 40 GIAB Cc1ccccc1C(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 27663510 XTQQNNZANYUIMF-HXUWFJFHSA-N 399.556 4.122 0 40 GIAB COc1ccc(NC(=O)COc2ccc(F)cc2Br)cc1Cl 3287670 ZEACIBMEVJZZCH-UHFFFAOYSA-N 388.620 4.268 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 48005712 ISQQIANVJPKZQS-UHFFFAOYSA-N 395.484 4.494 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)c1 3351499 LYGCCWTVOMMNEG-UHFFFAOYSA-N 387.483 4.286 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCOC)c23)CO1 2434131 ZYXRCWGBRGGIOE-GOSISDBHSA-N 381.567 4.492 0 40 GIAB CCOc1ccc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1OC 3487105 MOKKVWFZAPHBPS-UHFFFAOYSA-N 385.485 4.068 0 40 GIAB CCCCC(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1 17945934 FDSWRCKNBGVOEV-LBPRGKRZSA-N 392.912 4.149 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc(S(C)(=O)=O)c1 12973219 PNHQQKSUEZGJBD-NSHDSACASA-N 386.300 4.230 0 40 GIAB O=C(COc1ccc(C(=O)O)cc1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 12916931 GUOYZSBGHTZWFX-OAQYLSRUSA-N 395.842 4.323 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](C)c1ccc(Cl)cc1 13001742 FFVCNUMNWLJWCI-CYBMUJFWSA-N 381.863 4.203 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1 4166047 YXQQNUVEWLIZBK-HSZRJFAPSA-N 391.854 4.347 0 40 GIAB Cc1ccccc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2 5047273 NDIBXKFIQKXXAY-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Br)cc2)c1 4593271 SKEPFULXDUTCAO-UHFFFAOYSA-N 376.250 4.401 0 40 GIAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1 5447780 RJPGSFKBCXXZOD-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB CCCOC(=O)c1ccc2nc(C)c(CN3CCc4ccccc4C3)c(O)c2c1 8717331 UWMGFFQWJMZAIS-UHFFFAOYSA-N 390.483 4.374 0 40 GIAB COCCSc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C 4777213 GMTUXFXRAGOQMP-UHFFFAOYSA-N 386.517 4.206 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)o2)c1 5795058 GSPXLGVHQBLQQP-UHFFFAOYSA-N 384.486 4.024 0 40 GIAB COc1cc(CNC(C)(C)CO)cc(Cl)c1OCc1ccc(Cl)cc1 6883115 KNCRTNPYMDCRTB-UHFFFAOYSA-N 384.303 4.442 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3ccc4c(c3)OCCO4)on2)cc1 6850331 KTPUTMNJZMQULO-UHFFFAOYSA-N 382.441 4.152 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)c(C)c1 5834684 YOLMWAVZJHDHKC-UHFFFAOYSA-N 388.518 4.081 0 40 GIAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc(C)c1OC 4973332 YXEBLZKXVRZCLB-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB COc1ccc(C(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1OC 7276035 JGRDILGZVMQZQH-UHFFFAOYSA-N 391.452 4.189 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c1 7318872 FGYVDGWQBDMXOT-UHFFFAOYSA-N 385.423 4.368 0 40 GIAB O=C(CCn1cnc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 7775566 XGMKMFABNRGTCQ-UHFFFAOYSA-N 390.512 4.442 0 40 GIAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1sccc1-c1ccccc1 7782083 WVCZDIXYMWMSSX-UHFFFAOYSA-N 390.464 4.209 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 7882504 BABLXGIDSMAYOR-HNNXBMFYSA-N 394.858 4.493 0 40 GIAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 408627839 OHONPIRHEHXBAT-XVNBXDOJSA-N 397.283 4.234 0 40 GIAB O=C(OCc1cn2ccccc2n1)c1ccccc1CSC1=NCCS1 72284575 BWWQHVQZEGRNMQ-UHFFFAOYSA-N 383.498 4.027 0 40 GIAB CCN(Cc1cccs1)C(=O)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1 72083392 JWTVUDZXGQDCSD-OAHLLOKOSA-N 393.940 4.221 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1C[C@H]2CCCC[C@H]2C1 79022426 QIJKCFYVNCTHNQ-GASCZTMLSA-N 396.491 4.397 0 40 GIAB CC(C)(C)C(=O)NCCC(=O)O[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 72307968 ZDHHEJMADVBXNA-CYBMUJFWSA-N 399.331 4.404 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccccc1F 20151701 SJAMADJTHFGJGY-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1cc2c(s1)CCC2 24562695 KERSRLVOKZCPJM-SFHVURJKSA-N 377.513 4.289 0 40 GIAB Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3cccnc3)n2)c1 64579600 XEDVCOVRTWWNGW-UHFFFAOYSA-N 386.411 4.125 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@H](C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1 306131081 JVYXNAJAEQDNCF-SFTDATJTSA-N 395.503 4.079 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)/C=C/c2ccccc2OC(F)(F)F)c1 36394614 FXABMOMWTZGJDL-OCHBPSSRSA-N 392.377 4.434 0 40 GIAB COc1ccc(-c2csc(CNC(=O)c3cc(Cl)ccc3OC)n2)cc1 72264945 JXGWPVVNDNQNTQ-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(CCc4ccccc4)C3)n2)c1 72348689 MKODFCDEBCDALS-QFIPXVFZSA-N 385.511 4.270 0 40 GIAB CCc1c(-c2ccc(OC)cc2)nn(CCC(=O)O)c1-c1ccc(OC)cc1 36611293 FPQPUXUOEZFCGM-UHFFFAOYSA-N 380.444 4.271 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1 44849454 YFWNDZBHFIXJOD-QFIPXVFZSA-N 377.488 4.271 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225051020 VOCVJPBTKRGROA-ROUUACIJSA-N 384.495 4.009 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1cccc(OC)c1 224456635 BXWAVNORUXGLES-NRFANRHFSA-N 379.456 4.201 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCc2cccc(OC(C)C)c2)c1 225565790 SOUYQRXRBFJZRQ-UHFFFAOYSA-N 386.517 4.180 0 40 GIAB CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1Cc1ccccc1 226086469 PCLDENUBNWZUOM-KAMZKSLDSA-N 391.511 4.346 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224255021 GLMGFCFAMHTZDW-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1 224732336 MWOOGBQLWFCFSD-CQSZACIVSA-N 395.341 4.025 0 40 GIAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223882540 WEVOANVJZFDUAO-OALUTQOASA-N 380.542 4.386 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 224087226 YXDGYZBRYHXLEA-SFHVURJKSA-N 398.522 4.317 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 222901990 GHANTKHPHWNKHO-IBGZPJMESA-N 379.460 4.115 0 40 GIAB COC(=O)C[C@@H](CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O 95475889 SROIINAMUBFVLN-CYBMUJFWSA-N 394.464 4.470 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cccnc2)o1 257206834 BFBSJWRNOSMFNO-LJQANCHMSA-N 377.444 4.036 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H]2c2ccc(-c3c(C)noc3C)cn2)c1 257343274 ZSGHPPYTDOHFDV-HXUWFJFHSA-N 377.444 4.339 0 40 GIAB COc1ccc(C2(C(=O)N3CCC[C@@H](c4cnccn4)C3)CCCCC2)cc1 257285327 PGQLITHPGIIQLD-GOSISDBHSA-N 379.504 4.093 0 40 GIAB Cn1nc(C2CC2)nc1CNC1(c2ccc(Br)cc2)CCCCC1 661133156 FNVXAJGWGMPJAU-UHFFFAOYSA-N 389.341 4.404 0 40 GIAB O=C(NCCn1ccc(-c2ccccn2)n1)NC(c1ccccc1)c1ccccc1 96098947 IVMHLDMSHSKKSG-UHFFFAOYSA-N 397.482 4.034 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@@H](Cc2cccc(Nc3ccccn3)n2)C1 585293447 XDAYZGFZBOXMEM-SGWGQVFISA-N 399.498 4.110 0 40 GIAB Cc1cc(N2CCCC2)ccc1NCC(=O)Nc1cccc(Br)c1 11046518 AHNJABPURNUNCW-UHFFFAOYSA-N 388.309 4.408 0 40 GIAB COc1cccc(F)c1-c1nc(C(=O)NC2Cc3ccccc3C2)c(C)s1 11866034 QMEFMWNMEZZAIO-UHFFFAOYSA-N 382.460 4.163 0 40 GIAB COc1ccc(CCC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2)cc1 12183172 DHCDELWCKAGGOC-NRFANRHFSA-N 393.462 4.146 0 40 GIAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 18044126 LOFSKEOVQRAXSE-UHFFFAOYSA-N 383.451 4.074 0 40 GIAB Cc1cc2nccc([C@H]3CCCN3C(=O)C3(c4ccc(Cl)cc4)CCC3)n2n1 19130688 CVMAGAAOPVELHU-GOSISDBHSA-N 394.906 4.477 0 40 GIAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC(Oc2ccccc2F)CC1 19554906 FWOPSYCXESYLDH-UHFFFAOYSA-N 387.842 4.119 0 40 GIAB Cc1nc(C(=O)N(c2ccccn2)C2CCCC2)nn1-c1ccccc1Cl 154469396 YZQKRBHYPDIFTD-UHFFFAOYSA-N 381.867 4.214 0 40 GIAB O=C(O)/C=C/c1ccc(Br)c(NC(=S)NC2CCCCC2)c1 226345793 XKMLFPDJPCEARL-VQHVLOKHSA-N 383.311 4.166 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccnn2C2CCCC2)o1 5434737 DWIUWKQHCHFBDR-UHFFFAOYSA-N 383.477 4.087 0 40 GIAB O=C(NCCCCOc1ccc(OCc2ccccc2)cc1)c1ccncc1 23076327 GNBDAAAVRMUSGS-UHFFFAOYSA-N 376.456 4.250 0 40 GIAB O=C(c1ccccc1Br)N1CCN=C1SCc1cccc(F)c1 4119877 JIVXNNVQLDXABX-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3cc(C)ccc3C)cs2)cc1 4570910 JLAUPAIOQPWXCP-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccccc2Br)c2ccccc12 5235002 UDNIPBWVAWGOCK-UHFFFAOYSA-N 393.258 4.379 0 40 GIAB Cc1cccc(NC(=O)Nc2nc(C(=O)NCc3ccc(F)cc3)cs2)c1 9318488 VBYXXUFIOCHXHA-UHFFFAOYSA-N 384.436 4.165 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1ccc(=O)n(Cc2ccc(C)cc2)c1 10187893 HUVNRXGZKININE-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCc1ccc(N(C)C)cc1 11693601 AXQNSOCVRSAYCN-UHFFFAOYSA-N 383.879 4.342 0 40 GIAB Cc1ccc(Nc2c(C(=O)N3CCOCC3)cnc3ccccc23)cc1Cl 17120795 HAACFPXKDKVKIL-UHFFFAOYSA-N 381.863 4.413 0 40 GIAB O=C(C[C@@H]1CCCCO1)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890061935 DHAYAYXYAYFGLK-FQEVSTJZSA-N 379.504 4.172 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N(Cc1cccs1)Cc1cccn1C 49410162 SXWWRZVIZSFXNM-UHFFFAOYSA-N 394.949 4.440 0 40 GIAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 40033906 BFMXKOZMYUDROM-CYBMUJFWSA-N 382.489 4.040 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](C)NC(=O)Cc2cccc3ccccc23)c(C)s1 40074230 BVYFXODUWKQZGJ-JKSUJKDBSA-N 394.540 4.443 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2cccc(F)c2F)c1 40268241 DFGBEETXXHHNCE-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(OC(F)(F)F)c1 31033587 HUTRQJRKEGDZBU-GOSISDBHSA-N 390.361 4.488 0 40 GIAB c1csc(-c2nnc(Sc3nc4ccccc4o3)n2C[C@H]2CCCO2)c1 51160611 XQHYSTYHHIQNBE-GFCCVEGCSA-N 384.486 4.478 0 40 GIAB O=C(NC1CCCCC1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 825552 VTUSBVAYCSRSEL-UHFFFAOYSA-N 388.393 4.478 0 40 GIAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)NC1CCCC1 1017048 GGNBSBUKMLUIQR-VIFPVBQESA-N 391.103 4.038 0 40 GIAB COc1ccc(OC)c(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1 1065741 UCVSHVGFWUTPKX-UHFFFAOYSA-N 398.810 4.171 0 40 GIAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC[C@@H](O)C4)n3n2)c1 1341337 FVQMVVPGKBBYCM-HXUWFJFHSA-N 384.483 4.333 0 40 GIAB C[C@@H](SC(=S)N1CCCCC1)C(=O)c1cc(Br)ccc1O 2194618 QAJWHQBLIQYUAE-SNVBAGLBSA-N 388.352 4.230 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc2cc(Br)ccc2oc1=O 2276329 IYPLJUXIHIDUEO-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2312405 GFUQQOVSQZRWCR-NPGVVQFXSA-N 397.519 4.182 0 40 GIAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1cccc[n+]1[O-])oc1ccccc12 2635254 HSJAJOVZAHBATM-CYBMUJFWSA-N 394.452 4.347 0 40 GIAB COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)oc1ccccc12 2701207 IEEUZIRGRWFUFQ-UHFFFAOYSA-N 397.408 4.094 0 40 GIAB Cc1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C4CC4)nc3c2c1C 2789642 BRVPQFSKRGVRQO-UHFFFAOYSA-N 392.410 4.097 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)n3nnnc3N2)cc1C 2919632 ZCRVTCZWHWAZDP-DLBZAZTESA-N 384.281 4.199 0 40 GIAB CC(C)c1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 3299671 OFXQTINFYOPERP-UHFFFAOYSA-N 382.485 4.344 0 40 GIAB NC(=O)c1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 3335492 QBTYQSOEERJESL-UHFFFAOYSA-N 396.830 4.249 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)/C=C/c2ccccc2)CSC3)cc1 4077172 KFCSWHJEUDXDCH-KPKJPENVSA-N 377.469 4.280 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3cc(C)ccc3C)c2=O)c1 4484259 HQOTXPNMAZIEAM-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB Cc1ccc(SCCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 4496520 DDYDRDXEWLYIDI-UHFFFAOYSA-N 397.569 4.436 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O 4658907 PVDDAVPELHFGOU-CXUHLZMHSA-N 389.404 4.074 0 40 GIAB COc1ccccc1CN(C)C(=O)COc1ccc(Cl)cc1Br 4961402 NSWUUAZXBBLKOD-UHFFFAOYSA-N 398.684 4.149 0 40 GIAB CCc1cccc(CC)c1NC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2C 5001240 MCZNZWILFOOWAV-UHFFFAOYSA-N 395.503 4.309 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1 5269340 RTNNYDHSKLUJAM-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(C)cc3)=NN12 5295924 OQMINVJMHHVQQG-JOCHJYFZSA-N 389.499 4.186 0 40 GIAB Cc1ccn2c(NC(=O)[C@@H]3COc4ccccc4O3)c(-c3cccs3)nc2c1 6971176 MMUIBPLVFFHBGD-INIZCTEOSA-N 391.452 4.150 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 8186048 UWQDUJHUASLMHI-JXFKEZNVSA-N 396.487 4.021 0 40 GIAB CCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccccc1 8254063 UUJLSIUAOCUZQX-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB O=c1c(-c2ccccc2)nnc2sc(-c3cc(Cl)ccc3Cl)nn12 8393682 ZWAUJGDAKAKOSS-UHFFFAOYSA-N 375.240 4.187 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccccc4)c(C)s3)CC2=O)cc1 8473836 FXCOFZXXFARRRG-QGZVFWFLSA-N 391.496 4.419 0 40 GIAB C[C@@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(F)cc1 8668023 ARWLAGLNXCKDGN-OAHLLOKOSA-N 388.398 4.443 0 40 GIAB CCc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 8745139 ZPEMUURLGOEQMI-UHFFFAOYSA-N 397.478 4.328 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21 8959763 LVMRWEJVMSRNDS-UHFFFAOYSA-N 386.517 4.337 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCc2sccc2[C@H]1c1cccs1 9048574 YDHUGXHFLOPMIY-YJJPMGAVSA-N 383.542 4.347 0 40 GIAB O=C(NC[C@@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccc(Cl)c1 9101395 KWJNHONGCBWMND-CYBMUJFWSA-N 399.661 4.402 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc(Cn2cccn2)n3CC(C)C)cc1 9355206 XGFMUKQRLSNZKP-UHFFFAOYSA-N 387.487 4.498 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 9668500 VFBPAKVFXSQDFB-UHFFFAOYSA-N 380.488 4.329 0 40 GIAB biogenic O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(-c2cn3ccsc3n2)cc1 10321009 JKHCZTUZVPSGEX-UHFFFAOYSA-N 375.453 4.179 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCc1ccc(C(F)(F)F)cc1 10463764 BSPARWLJKFJEQI-UHFFFAOYSA-N 382.407 4.354 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccnc1)CC2)c1cccc(Cl)c1 11695808 DUQNJLGHEAATRS-UHFFFAOYSA-N 377.831 4.190 0 40 GIAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 11914139 ZQCYCUJSNXMRTR-UHFFFAOYSA-N 387.361 4.066 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3nc4ccccc4s3)n(CC)c12 12378117 YZIPICRUSPRYJF-XUTLUUPISA-N 383.498 4.472 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)NCc2cccnc2)c2ccccc12 12556179 GLIMXQYYFWBWOZ-UHFFFAOYSA-N 384.501 4.282 0 40 GIAB CC(C)[C@@H](NCc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCCO2 12981899 BHCLAUYZZGCDBU-LJQANCHMSA-N 385.489 4.446 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2OCc2ccccc2)cc1OC 17298753 OHSYMWOZSCTOMQ-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1oc2ccc(Cl)cc2c1C 18707080 VOPZMIDXWJKHCO-UHFFFAOYSA-N 389.835 4.350 0 40 GIAB Cc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)C4CCC4)C3)cc2)cc1 19212340 SVEZANUNDCYHDB-VWLOTQADSA-N 390.527 4.099 0 40 GIAB CCC[C@H](C(=O)NCC1(c2cccc(C)c2)CCOCC1)n1nc(C)cc1C 19501821 UAEQLWVWHACCTL-OAQYLSRUSA-N 383.536 4.014 0 40 GIAB Cc1nc2ccccn2c1CN1CCCC[C@H]1c1nnc(-c2ccsc2)o1 19555005 TYZCIQKINSUXCF-INIZCTEOSA-N 379.489 4.481 0 40 GIAB CCCOc1ccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1 20141745 VLBVWQRMUJACKL-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB COc1ccc2c(ccn2CC(=O)Nc2ccc(Br)cc2F)c1 20719466 UKAFOIGPYLWSIB-UHFFFAOYSA-N 377.213 4.190 0 40 GIAB CCn1nnc2cc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)ccc21 24028625 VKWZPWZWEXZZKJ-UHFFFAOYSA-N 391.456 4.017 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)c2cc(F)ccc2Br)c1 24581547 LGKQJCNLSUESJK-UHFFFAOYSA-N 389.228 4.119 0 40 GIAB CN(C)c1ccc([C@@H]2C[C@@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1 28617225 MMXOGJYYUBSYLU-CVDCTZTESA-N 380.488 4.208 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2ccccc2C(=O)c2ccc(C)c(C)c2)n1 29605970 AVDDNANJRQBLSF-UHFFFAOYSA-N 389.499 4.168 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1C 30756476 XGMCCORJLUGPDY-KRWDZBQOSA-N 392.455 4.232 0 40 GIAB O=C(NCCCc1nc2ccccc2[nH]1)N[C@H]1CCSc2ccc(F)cc21 32795297 QEOGWGUZGWZYDD-HNNXBMFYSA-N 384.480 4.171 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1ccc(C)c(C)c1 33317683 ZTLYIWLBXFDOIS-JOCHJYFZSA-N 377.488 4.416 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3c2O[C@@H](C)[C@H]3C)N2CCCC2)cc1 35271295 CQSLJXBRRNJIEF-JLHGSKIFSA-N 394.515 4.147 0 40 GIAB COc1cc(OC)cc(C(=O)NCc2cccc(COCc3ccccc3)c2)c1 36396648 JXDASIGZUYTJJO-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB CC(C)c1ccc(CCNC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 40024097 UDSGLMAMCSHHBL-UHFFFAOYSA-N 399.579 4.177 0 40 GIAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N1CCC[C@H](C(=O)O)C1 40285730 PGRWJQCLALQKEC-JTQLQIEISA-N 399.299 4.362 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NCCOc3cccc(C)c3C)no2)cc1 41156688 QHPBKGUXVRAVCI-UHFFFAOYSA-N 380.444 4.166 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21 44841550 LSOSNAXSXLOVMN-UHFFFAOYSA-N 386.879 4.310 0 40 GIAB O=S(=O)(CCCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1 48187042 DZCUMHFAOWSTTJ-UHFFFAOYSA-N 394.905 4.346 0 40 GIAB COCCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2F)cc1OC 48367157 ARJRRRBDTUAHSF-GFCCVEGCSA-N 381.831 4.004 0 40 GIAB Cc1cc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)ccc1F 49405579 BUHLAACXUSQPGT-UHFFFAOYSA-N 384.436 4.187 0 40 GIAB O=C(CSc1ncccc1-c1nc(C2CC2)no1)Nc1ccccc1Cl 49407014 MQUQCWMYRGLAJH-UHFFFAOYSA-N 386.864 4.393 0 40 GIAB Cc1sc(NC(=O)[C@@H](C)OC[C@@H]2CCCCO2)nc1-c1ccc(F)cc1 58024064 QHBYHIADJNEKQW-WBMJQRKESA-N 378.469 4.170 0 40 GIAB COc1ccc(C(=O)[C@H](C)Sc2nnc(C3CCCCC3)o2)cc1OC 58227322 GCDHDRMBIAHDSU-LBPRGKRZSA-N 376.478 4.498 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cc3ccccc3[nH]2)CC1 58433625 FQTXUZKLVVYXBT-UHFFFAOYSA-N 396.878 4.201 0 40 GIAB CCSc1ccc(NC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cn1 69597538 GXPOTUANSLMBHE-MRXNPFEDSA-N 385.489 4.334 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1 72349376 VSJMRNGXZBWJLG-IBGZPJMESA-N 375.447 4.231 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1coc2cc(C)c(Cl)c(C)c12 72427627 NTNZIPGDRWJCCK-KRWDZBQOSA-N 399.874 4.146 0 40 GIAB COCCCOc1cccc(NC(=O)COc2cc(Cl)ccc2Cl)c1 83902635 HSQKPWVENZDTRI-UHFFFAOYSA-N 384.259 4.426 0 40 GIAB COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)c(Cl)c1 85413213 RXLHSZGVKOUQPB-YOEHRIQHSA-N 391.206 4.166 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1cccc(-c2nnc3ccccn23)c1 95475922 IPCOVADNEHJRIK-UHFFFAOYSA-N 380.810 4.370 0 40 GIAB O=C(Nc1ncccc1OC(F)F)c1ccn(-c2ccc(Cl)cc2Cl)n1 95983602 ISBUMSQYKVKIQW-UHFFFAOYSA-N 399.184 4.428 0 40 GIAB COc1cccc(C(=O)N2N=C(c3ccsc3)C[C@H]2c2cccc(O)c2)c1 96012509 ZJMJYJHHMGPKIQ-FQEVSTJZSA-N 378.453 4.454 0 40 GIAB Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cnc3ccccc32)s1 96096713 KVBTVZGLFURPFN-UHFFFAOYSA-N 376.485 4.093 0 40 GIAB CCc1ccc(NC(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)cc1 96227283 PHKHEVZUJWLCIN-DENIHFKCSA-N 381.451 4.271 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3C[C@@H]2C)cc1 106423607 PXWKLVFXZHHGLY-HNNXBMFYSA-N 389.455 4.442 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 216356916 BGSRTLRXOPXVEK-VZOQVYJPSA-N 392.543 4.435 0 40 GIAB Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 223318833 YHWDOUBCOBJXSM-UHFFFAOYSA-N 396.424 4.023 0 40 GIAB O=C(COc1cccc2c1CCCC2)NCc1ccc(CN2CCCCC2)cc1 224536335 OHESHEGHOYDSAW-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB CCOc1ccccc1N(C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224616329 MONPPTMFOJAIHI-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224828116 IVUASWVJHRYUBF-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225338708 XROGGFLRFPWCJJ-UHFFFAOYSA-N 382.243 4.360 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225585969 FSOFJIKGWKQQIF-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)c3cc(C)c(C)cc3C)n2)cc1 225653281 LGQXRYJWTQCUIY-UHFFFAOYSA-N 379.460 4.333 0 40 GIAB Cc1c(C)n(C)c2ccc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 257204203 ATMYZPSZURZMNN-UHFFFAOYSA-N 398.528 4.211 0 40 GIAB COc1ccccc1-c1ccc(C2(CNC(=O)CCCn3ccnc3)CC2)cc1 257213863 CJJJYAWTNFZXEO-UHFFFAOYSA-N 389.499 4.187 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(C)ccc2C)ccc1OCC 408585290 CQTOQNRGEUCRGW-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC 408588861 ZVBIUXYFAOHPMH-UHFFFAOYSA-N 398.868 4.108 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)c1 408612383 YHJZFRBHOJVQNF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)cc1 408622787 RPIRJKCJSQTDMC-UHFFFAOYSA-N 377.835 4.338 0 40 GIAB CN(C)[C@H](CN=c1cc[nH]c2ccc(Br)cc12)c1cccs1 503553077 XEETWVSZNZONJB-MRXNPFEDSA-N 376.323 4.196 0 40 GIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)N[C@@H]3CCC(C)(C)C3)C2)cc1 549122370 HZKMRDVQDOYOCU-IEBWSBKVSA-N 386.540 4.117 0 40 GIAB CC(C)N(C)C[C@H]1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)CO1 2055835383 SLEQTODOCDBACD-LJQANCHMSA-N 378.944 4.082 0 40 GIAB Cc1ccccc1NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2532755 NLEDUENABSNGBW-UHFFFAOYSA-N 379.382 4.494 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CCO[C@@H](c4ccccc4)C3)c2c1C 29524598 ADTJRVBVQXRIGG-MRXNPFEDSA-N 397.500 4.063 0 40 GIAB O=C(Nc1cc(Cl)cc2cccnc12)[C@@H]1CCCN1C(=O)c1ccccc1 32760887 MJWLIDYRWKSWIQ-SFHVURJKSA-N 379.847 4.132 0 40 GIAB CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1ccc(Cl)nc1 4986473 UMXVLQIRACVKIU-UHFFFAOYSA-N 399.922 4.393 0 40 GIAB CCCCn1nnnc1NCc1ccc(-c2ccc(Br)cc2)o1 7262182 PKSFISYLTROAQY-UHFFFAOYSA-N 376.258 4.108 0 40 GIAB COc1cccc(CN(C)[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32850931 MKLCVBXJVJZXLE-ZDUSSCGKSA-N 395.484 4.446 0 40 GIAB CN(C(=O)CCCNC(=O)c1ccc(F)cc1F)[C@@H]1CCCc2ccccc21 32907920 XAGTWVBWJMEDOT-HXUWFJFHSA-N 386.442 4.011 0 40 GIAB C[C@@H]1CCCCN1Cc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1 32930260 GQRITRLGKPSRHE-GOSISDBHSA-N 390.531 4.186 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2coc3cc(C)ccc23)N2CCCC2)cc1 8230626 OKDFCLGXNIDWLA-JOCHJYFZSA-N 392.499 4.246 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)OCc1ccc(-n2cccn2)cc1 8546395 JMDQGSONXRRNPR-UHFFFAOYSA-N 381.482 4.343 0 40 GIAB COc1ccc(OCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 7947312 LFUHYGFOEKQJPM-HXUWFJFHSA-N 385.510 4.371 0 40 GIAB Cc1c(NC(=O)CCc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C 10332993 QDSWQQVSVVKIFX-UHFFFAOYSA-N 377.488 4.179 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccccc3OC)n2)cc1 9451489 STMYUKCNJZDAEH-CYBMUJFWSA-N 382.489 4.162 0 40 GIAB COc1cc(CN(C)C(=O)c2ccc(C)nc2)ccc1OCc1ccccc1 23040270 WOPFODPLZHVWOV-UHFFFAOYSA-N 376.456 4.250 0 40 GIAB O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1cccnc1 1049790 WRSNWZHLHDJVCU-UHFFFAOYSA-N 383.517 4.290 0 40 GIAB O=C(CSc1nnc(SCC(=O)c2ccccc2)s1)c1ccccc1 1045557 UZTQRNJUQWEWSX-UHFFFAOYSA-N 386.523 4.488 0 40 GIAB S=C(Nc1ccc(Cl)cc1)NC1C[C@H]2CC[C@H](C1)N2Cc1ccco1 100423649 ZHPFMVTXQHOKHS-IAGOWNOFSA-N 375.925 4.415 0 40 GIAB C[C@@H](NC(=O)NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl 47798610 PHGBZPKBPAMNHL-CYBMUJFWSA-N 393.318 4.418 0 40 GIAB O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1SC1CCCC1 25266135 WWDHEWXKENQDLX-UHFFFAOYSA-N 379.485 4.070 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)N3CCc4ccccc4C3)cc2)CC1 26381741 PMWVRXDIURNLPA-UHFFFAOYSA-N 377.532 4.186 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)N[C@@H](C)c3sc(C)nc3C)CC2)cc1 57282665 YFLDMAXHXAAKKF-HNNXBMFYSA-N 385.533 4.434 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc3cc(Br)ccc3o2)c1 28250135 YUDPEAHRGWFERK-UHFFFAOYSA-N 376.206 4.465 0 40 GIAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccccc1 3242576 YZQLELBGOFFLRQ-UHFFFAOYSA-N 375.837 4.033 0 40 GIAB COc1ccc(CN[C@@H](C)c2cccc(Br)c2)c(OC)c1OC 28925674 WYZIKAWCNGEKCN-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB CCCCN(CC)c1ccc(C(=O)Nc2ccc(-n3ccnc3C)nc2)cc1 58227854 FFEAOIYQFRSDPA-UHFFFAOYSA-N 377.492 4.454 0 40 GIAB Cc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1C 12631280 OJLNPJOHDNLDBD-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCn1ccc2ccccc21)c1ccc(Cl)cc1 12603652 WDVOIGUEKOCWDN-OAQYLSRUSA-N 392.890 4.324 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1 28292248 DOQFCTHJZHQMHN-HXUWFJFHSA-N 392.499 4.223 0 40 GIAB COc1cc(C(=O)Nc2cccc(C(N)=O)c2)cc(Cl)c1OCCC(C)C 12671221 JULQXUCAZKGEDB-UHFFFAOYSA-N 390.867 4.125 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(F)cc1 2372223 HBPASQPULVTCJM-UHFFFAOYSA-N 394.431 4.313 0 40 GIAB CCOc1ccc(-c2nc(CSc3nnnn3-c3ccccc3)cs2)cc1 3350884 ZCNXTDLJFBZTBU-UHFFFAOYSA-N 395.513 4.477 0 40 GIAB Cc1nc(CCNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)cs1 48249204 PULZEGKEMKKPAY-UHFFFAOYSA-N 398.507 4.018 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccco1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 59363418 VSVDIIIRQWCMOU-IERDGZPVSA-N 394.858 4.192 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)N2CCC[C@H]2c2ccccc2)cs1 48344675 VRWABYAMTYWWRI-SFHVURJKSA-N 395.484 4.203 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCc2ccc3c(c2)OCO3)cs1 12808541 DUYKVMCBBSUQKK-UHFFFAOYSA-N 392.480 4.369 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1CCc1ccccc1 16749748 LSKCMZQLWNTOSM-QFIPXVFZSA-N 397.430 4.287 0 40 GIAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(F)cc1 8285382 ZBTAGZDOAKALPD-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)Cc2csc(-c3cccs3)n2)c1 12999522 VUBGWMQOCLYDGD-GFCCVEGCSA-N 388.514 4.309 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2Cl)n2ncnc2N1 4318176 XWXCORFQYKPQNC-SFHVURJKSA-N 379.851 4.168 0 40 GIAB CCOc1cc(-c2nn3c(C(C)C)nnc3s2)cc(OCC)c1OCC 8706360 OJTHSECOGGKDDQ-UHFFFAOYSA-N 376.482 4.172 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCC[C@H]1c1nnc2ccccn12 8745450 VDSFRBWSVNNFLN-FQEVSTJZSA-N 382.467 4.225 0 40 GIAB CN(Cc1ccccc1NCC(=O)N1CCc2ccccc21)C1CCCCC1 5689729 ARZCXIIUWAWNCV-UHFFFAOYSA-N 377.532 4.452 0 40 GIAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3cc(Cl)ccc3Cl)n2)cc1 6719716 WHWUJBFIJFHAAC-UHFFFAOYSA-N 388.254 4.354 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCCO3)N1CCc1ccccc1 5700565 YIAWHPYNFYXRJR-HSZRJFAPSA-N 386.451 4.267 0 40 GIAB O=C(c1cc2cc(Cl)ccc2o1)N1CCC(C(=O)N2CCCCCC2)CC1 6987549 PNVBVQKTWWJCLT-UHFFFAOYSA-N 388.895 4.341 0 40 GIAB COC(=O)/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(C)C)cc1 67340534 SKZAELDBSXUZGQ-LDADJPATSA-N 393.892 4.364 0 40 GIAB COc1cccc(CC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1 8803547 REBKNAQUVHQXCE-QGZVFWFLSA-N 382.485 4.060 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)o2)cc1 7734618 RYRWYPXUPLIJFV-AWEZNQCLSA-N 391.423 4.411 0 40 GIAB O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1Sc1ccccc1 7737691 JKKIEEHABIRMAS-UHFFFAOYSA-N 387.464 4.186 0 40 GIAB Cc1ccc2c(COC(=O)C3(CC(=O)NC(C)(C)C)CCCC3)cc(=O)oc2c1 19357045 SFIVYBJCGYELRJ-UHFFFAOYSA-N 399.487 4.010 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)Nc1ccccc1C(=O)Nc1ccccc1 9390007 HXXOMSVOBPDBNI-UHFFFAOYSA-N 386.451 4.445 0 40 GIAB Cn1cc(-c2ncc(C(=O)N[C@@H]3C[C@@H]3c3cccc(Cl)c3Cl)s2)cn1 71899822 KDTHCXCIKDCMPB-DGCLKSJQSA-N 393.299 4.136 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(c2cccc(Cl)c2)C1=O 409069657 WRYZTZNMUSPGBH-DHDCSXOGSA-N 377.227 4.489 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2ccccc2NCc2cccnc2)cc1 72311817 OKOYRNRALJRVAM-UHFFFAOYSA-N 375.472 4.365 0 40 GIAB C[C@H](OC(=O)Cn1nc(-c2cccs2)oc1=O)c1cccc2ccccc12 95376610 QDTHDMOQIQZOEM-ZDUSSCGKSA-N 380.425 4.022 0 40 GIAB O=C(Cc1c[nH]c2cc(Cl)ccc12)N(Cc1ccccc1)[C@H](CO)C1CC1 95465380 CVLMYBMPEVZZLG-OAQYLSRUSA-N 382.891 4.164 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2nn(-c3ccc(F)cc3)cc2O)cc1 95964480 VUUJITBNYASYFE-IBGZPJMESA-N 395.434 4.093 0 40 GIAB CSCc1ccnc(NC(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)c1 95966133 YYJVJZRRVKOBQO-UHFFFAOYSA-N 392.406 4.401 0 40 GIAB CCc1ccc(-n2nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1 20610151 ZHKZKEXKXORXKN-UHFFFAOYSA-N 392.484 4.092 0 40 GIAB Cc1nc([C@H](C)NC(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CCC2)n[nH]1 504995841 HJERIZIRKRIDTA-ZUZCIYMTSA-N 381.402 4.034 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1ccc(C)cc1C 33317673 UMSFWJZHEUNRSH-OAQYLSRUSA-N 377.488 4.416 0 40 GIAB CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@H]1c1ccccc1Cl 36621018 YASTZNRZBHAHPY-SFHVURJKSA-N 392.908 4.133 0 40 GIAB OCCNc1nc2scc(-c3ccccc3)c2c2nc(-c3ccccc3)nn12 32104212 QHKUUXYLBNJMDA-UHFFFAOYSA-N 387.468 4.077 0 40 GIAB Cc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)cnn1-c1ccccc1F 31077021 ALEJJMGZIYFQAW-UHFFFAOYSA-N 379.313 4.471 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)[C@H](Oc3ccccc3)c3ccccc3)cc2NC1=O 40131808 QXTKNAYVXIUCGF-YCRPNKLZSA-N 388.423 4.165 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C 223902425 VZLOBTNSSLGCMC-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1cccc(C(F)(F)F)c1 225812811 IBDVCEPNEFSMNQ-UHFFFAOYSA-N 394.393 4.251 0 40 GIAB COc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(C)cc3C)s2)cc1 40060546 NNIDBCMEMFAFNO-UHFFFAOYSA-N 396.516 4.048 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223834039 BNBNKZJAPPQJKM-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C 223179037 NCLOVFKSMFBJOT-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 44852975 IVVRGOLSTRSIOL-PMACEKPBSA-N 380.532 4.424 0 40 GIAB O=C1NC[C@@H](C(=O)O[C@@H]2CCc3c(Cl)cc(Cl)cc32)c2ccccc21 1583983383 KFNSMCJTIXQTQI-NVXWUHKLSA-N 376.239 4.051 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225225246 JRJUNPMYACEFBZ-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB O=S(=O)(NCc1ccc2ccccc2c1)c1ccc(Br)cc1 222772103 DNHSPXCVHDZLFK-UHFFFAOYSA-N 376.275 4.081 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257225197 FFGOHLXYSRMVBA-IBGZPJMESA-N 397.862 4.056 0 40 GIAB O=S(=O)(NCc1ccc([C@@H](O)c2cccs2)s1)c1cccc(Cl)c1 90613688 AEVIJZWLAQLJIS-INIZCTEOSA-N 399.946 4.023 0 40 GIAB Cc1cc(NC(=O)Nc2cnn(-c3ccncc3)c2)ccc1C(=O)OC(C)(C)C 611187359 NXMOPAUUBJNPKH-UHFFFAOYSA-N 393.447 4.175 0 40 GIAB C[C@@H](c1cnccn1)c1noc(C2(c3cccc(OC(F)(F)F)c3)CCC2)n1 624735004 CAJJUBXTUKUWTE-LBPRGKRZSA-N 390.365 4.380 0 40 GIAB CCc1c(NC(=O)N2Cc3ccccc3N(C)C[C@H]2CC)cnn1CC(C)C 677494522 RPGUMOSXIPMJEK-GOSISDBHSA-N 383.540 4.364 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3n2C)cc1 44049320 CDTVALOVLOPSJJ-GFCCVEGCSA-N 389.908 4.032 0 40 GIAB COc1ccc(C=NNc2ccc(Cl)c(C(=O)O)c2)cc1Br 5880230 RIPSUAIFQXWAII-UHFFFAOYSA-N 383.629 4.255 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(SC)cc1 5343091 DUAODYBNZFKCAV-HXUWFJFHSA-N 379.485 4.459 0 40 GIAB COc1cc(OC)c(C(=O)N2CCC(CCc3ccccc3)CC2)cc1OC 11228389 OKHHMZAHBFVWTI-UHFFFAOYSA-N 383.488 4.197 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C)c3)c2)cc1 13632761 GQFOJOQUBJZUMA-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2ccc(Cl)cc2)c2cccnc2)cc1OC 15839955 BQJMRALLOXLGHE-QFIPXVFZSA-N 396.874 4.201 0 40 GIAB CC[C@@H](C)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 16757064 BOTGKEVVETXSGY-GFCCVEGCSA-N 390.896 4.294 0 40 GIAB CC(C)c1ccc(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 17305758 UOMUOBKPKIMFJS-KRWDZBQOSA-N 377.492 4.022 0 40 GIAB CC[C@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)c1ccc(OC)cc1 18131621 KOWYXVWSPCZZNY-UGSOOPFHSA-N 392.293 4.493 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1F 18236617 CRXXLOPASNPFKE-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB COc1ccccc1CN1CCC[C@@H]1c1cc2nc(C)cc(C(F)(F)F)n2n1 19116926 OTOGRQSVJVBLKE-MRXNPFEDSA-N 390.409 4.402 0 40 GIAB Cn1cc(-c2ccc([C@@H]3CCCN3C(=O)c3cccc4cccnc34)nc2)cn1 19691748 KUNVTMDPHUTGHW-NRFANRHFSA-N 383.455 4.008 0 40 GIAB Cc1ccc2c(NC(=O)c3ccc(Cl)c(NCc4ccccn4)c3)n[nH]c2n1 19714952 QAWIDKIYMSSDCQ-UHFFFAOYSA-N 392.850 4.179 0 40 GIAB CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccc(NC(C)=O)cc1 19928674 WKIQWSUZOUYMHH-UHFFFAOYSA-N 394.500 4.207 0 40 GIAB CC(C)N1C(=O)S/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C1=O 6306602 LSQUAFKVUPUBGO-PDGQHHTCSA-N 396.468 4.149 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(C[C@@H](O)c2ccc(C(C)(C)C)cc2)CC1 12188342 RHZNSJYFDJQPEM-HSZRJFAPSA-N 394.559 4.145 0 40 GIAB Cc1cnc2cc(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)[nH]c2n1 19239389 UWJFWEJGZXZCGN-UHFFFAOYSA-N 384.867 4.028 0 40 GIAB O=C(CSc1nncs1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 21334986 BWELZSZATSJNTE-INIZCTEOSA-N 375.906 4.189 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(Cl)c3)c2)cc1 15883228 GQAWUVQQHWLMQL-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1cc(-c2cccs2)on1 38582162 JUHOJMGEWSQRAB-UHFFFAOYSA-N 387.511 4.421 0 40 GIAB COc1cc(/C=C/C(=O)NCCCc2cc3ccccc3o2)cc(OC)c1OC 575414217 VRECXRLDUQDGCV-ZHACJKMWSA-N 395.455 4.221 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1CCN(Cc2ccncc2)CC1 25254464 ACEPYAWOMKGUGH-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB Cc1ccc(OCC(=O)N(C)Cc2ccc(Cl)s2)c2c1[C@@H](C)CC2=O 40023469 QBWMHBXYROHWCW-LBPRGKRZSA-N 377.893 4.437 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 40114475 GSFVXNDPWSTXOX-UHFFFAOYSA-N 399.450 4.360 0 40 GIAB COc1ccc(-n2nnc(C(=O)Nc3ccc(OC4CCCC4)cc3)c2C)cc1 30899327 XTDZTBOWPQLJSB-UHFFFAOYSA-N 392.459 4.158 0 40 GIAB C1=C(c2ccccc2)Nc2nnnn2[C@H]1c1ccc(OCc2ccccc2)cc1 101118815 IGBDLCZIHVDVTF-JOCHJYFZSA-N 381.439 4.308 0 40 GIAB Cc1cccc(-c2nc(CS(=O)(=O)Cc3ccccc3C(F)(F)F)no2)c1 46187541 XNJCMIDFPBRKMZ-UHFFFAOYSA-N 396.390 4.179 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCCCC1 882788 YCBLBZNDUYXZMS-UHFFFAOYSA-N 398.576 4.479 0 40 GIAB CCOc1cccc([C@@H](C)NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)c1 60185026 UXKLOCGENAFGTB-QAPCUYQASA-N 376.497 4.052 0 40 GIAB CC(C)OC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 101770417 AZCWLYLGOFUVIK-QINSGFPZSA-N 391.423 4.423 0 40 GIAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 3385122 NAYYHDCUNLPWEJ-UHFFFAOYSA-N 375.424 4.294 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Br)c(C)c1)[C@H]2C(=O)O 102323522 FXSOVLRGNVFBOP-KFZJALRRSA-N 392.293 4.389 0 40 GIAB O=C(COC(=O)c1ccc(COc2ccccc2)o1)Nc1ccc2c(c1)CCC2 6125301 PLQJLMIWFBRDSG-UHFFFAOYSA-N 391.423 4.143 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@H]2C1 102554094 DNGSBIQSIWTNIL-PMACEKPBSA-N 375.424 4.060 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](C)N3C2=S)cc1 625302 XOSMVTVRCJXZOS-BFUOFWGJSA-N 375.497 4.350 0 40 GIAB CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](C)N3C2=S)cc1 625306 XOSMVTVRCJXZOS-YJYMSZOUSA-N 375.497 4.350 0 40 GIAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2 809543 OGDOTAUKRSCQCY-UHFFFAOYSA-N 388.379 4.484 0 40 GIAB O=C(NCc1ccc(CN2CCc3ccccc32)cc1)[C@H]1C[C@H]1c1cccnc1 106160054 FQVSEGUDJKZCPP-GOTSBHOMSA-N 383.495 4.064 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCSCc1ccccc1 23743689 BWOPWOXTPABDJU-NRFANRHFSA-N 380.513 4.000 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C 12598659 IIGFLAVHZRHOAN-SFHVURJKSA-N 389.883 4.442 0 40 GIAB Cc1nc(NC(=O)CCc2ccc(F)cc2)sc1-c1nccn1C(F)F 12579855 MAHBSRXFRUVEED-UHFFFAOYSA-N 380.395 4.421 0 40 GIAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)NCc2ccco2)c1C 3248106 RXFGXTQEVAHUBM-UHFFFAOYSA-N 378.428 4.113 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CCN3C)CC1 100745870 RAPDYNHTPZMWJN-PFDCGNQRSA-N 384.564 4.061 0 40 GIAB O=C1NC2(CCC(c3ccccc3)CC2)Nc2c1cnn2-c1ccc(F)cc1 12621655 OBOKVUJGVAEEIJ-UHFFFAOYSA-N 376.435 4.221 0 40 GIAB Cc1cc(OCC(=O)NC[C@H](c2cccs2)N2CCCC2)ccc1Cl 27582172 TYKWAYOKCLNDDI-QGZVFWFLSA-N 378.925 4.042 0 40 GIAB Cc1ccc(C)c(OCC(=O)Nc2ccc(CN3CCSCC3)cc2C)c1 58159537 JWVSJYADDSIBDJ-UHFFFAOYSA-N 384.545 4.178 0 40 GIAB COc1ccc(C(=O)Nc2cccc(/C=C/c3ncc(C(=O)O)s3)c2)cc1 58343760 RUPGQJSHCABBRM-BJMVGYQFSA-N 380.425 4.273 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(Nc2ccccc2F)s1 3301807 YEDWSBWFMDRBGJ-RYUDHWBXSA-N 380.514 4.302 0 40 GIAB O=C(CCCc1nc2ccccc2s1)NCc1ccc(Cn2ccnc2)cc1 28695053 APAUCVKELFUJMW-UHFFFAOYSA-N 390.512 4.180 0 40 GIAB Cc1cccc(OCC(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1C 12769778 LYQLMXQQXRRTPK-XMMPIXPASA-N 385.467 4.464 0 40 GIAB CCOc1ccccc1/C=C1\N=C(c2ccc(OCC)c(OCC)c2)OC1=O 12791956 GHAOKMIIXLCWKG-LGMDPLHJSA-N 381.428 4.227 0 40 GIAB CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCO)cc1 12776039 IPDWPFGGQWETER-UHFFFAOYSA-N 382.529 4.369 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)n2)cc1 12745350 QAEYFWPGMBDIST-NRFANRHFSA-N 378.453 4.229 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1cc(C2CC2)nc2ccccc12 12914477 CSQFKYULTNWYPR-UHFFFAOYSA-N 382.467 4.287 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 3621462 WBXSWKVMVXNEPY-UHFFFAOYSA-N 397.456 4.038 0 40 GIAB C[C@H]1Oc2ccccc2C=C1/C=C/[C@]12NC(=O)CCN1c1ccccc1C2(C)C 3999952 AVPZXSGAQAKXEK-UOLUKROESA-N 386.495 4.421 0 40 GIAB biogenic CC[C@H](Sc1nnc(NC(C)=O)s1)C(=O)Nc1cccc2ccccc12 6168127 SVQUXXPIXWAUQP-HNNXBMFYSA-N 386.502 4.159 0 40 GIAB O=S(=O)(c1c[nH]c2ncccc12)N(CCc1ccccc1)c1ccccc1 65528760 NOBZAIPMFJQUDV-UHFFFAOYSA-N 377.469 4.001 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12 5326659 OXXMKQPUQKDULM-UHFFFAOYSA-N 399.468 4.404 0 40 GIAB C[C@H](Oc1ccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@H]3C2=O)cc1)C(=O)c1ccccc1 18241594 VSPLFECTYDBXDC-QMKUDKLTSA-N 391.467 4.262 0 40 GIAB COc1ccc(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc1OC 18235558 SZKJSXYVCRRMIO-UHFFFAOYSA-N 394.496 4.268 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)c1ccccc1I 14168806 HPIDYDDJYFWWOM-UHFFFAOYSA-N 385.632 4.217 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2sccc2C)N3)C1 4554951 JOOOFAFZWCIICX-CQSZACIVSA-N 377.491 4.062 0 40 GIAB CCOc1ccc(-c2cnc(NCc3cccc(OC)c3)n2CCOC)cc1 4679107 OMCIYOHYXAYHFZ-UHFFFAOYSA-N 381.476 4.216 0 40 GIAB Cc1nc(C)c(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)s1 6657588 PEHPGCLVNJEGFV-GOSISDBHSA-N 376.485 4.350 0 40 GIAB C[C@H](OC1CCCC1)C(=O)Nc1ccc(OCc2cn3ccccc3n2)cc1 70854496 UIYKUKYNXISUID-INIZCTEOSA-N 379.460 4.200 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N4CCC[C@@H]5CCCC[C@@H]54)sc3nc12 6816492 FXNHPXZAWUZYRX-HOCLYGCPSA-N 381.501 4.012 0 40 GIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3F)n2)cc1 5868583 HFGHSQYFRUWIHW-UHFFFAOYSA-N 376.844 4.303 0 40 GIAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CCCC[C@@H]32)C(=O)C1 4914371 BPBLXNDMYVBBOJ-MRXNPFEDSA-N 390.321 4.309 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(Br)o1 4947051 BEEZZSVEOLDRHB-YRGRVCCFSA-N 387.270 4.203 0 40 GIAB O=C(/C=C/c1ccc(Br)cc1)OCc1nc(-c2cccs2)no1 7090931 BHPKMYVHDAVQLN-VMPITWQZSA-N 391.246 4.317 0 40 GIAB COc1ccc2ccccc2c1/C=c1/sc2nc3cc(C)c(C)cc3n2c1=O 409394339 ZBJYOUSMXKIRAZ-CIAFOILYSA-N 386.476 4.236 0 40 GIAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cccc(F)c2)OCCO3)cc1 9028583 RUWPRAXQCLNWDQ-UHFFFAOYSA-N 391.398 4.389 0 40 GIAB Cc1cc(C(=O)CSc2nnc(NC3CC3)s2)c(C)n1Cc1ccco1 7577535 HWUXVQARNDSMEU-UHFFFAOYSA-N 388.518 4.147 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1sc2sccc2c1Cl 7786062 RXCYSEOIBASHGQ-UHFFFAOYSA-N 391.901 4.358 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 8025802 PLLKIBSYBLDYJQ-QGZVFWFLSA-N 389.503 4.419 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)o1 8157300 QRCVNKAVAJJNMN-OAQYLSRUSA-N 375.424 4.314 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cccc2ccccc12 8131348 LKURDFOHZPGQPX-CYBMUJFWSA-N 378.457 4.348 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cc2ccccc2o1 8238374 UBOLRMMOUHFDPZ-NSHDSACASA-N 391.254 4.347 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)c2cccc(Br)c2)cc1C 20029930 VAXSBISLZHDVQC-ZDUSSCGKSA-N 398.322 4.196 0 40 GIAB COc1ccc(-c2csc3c(=O)n(CCOc4ccccc4)cnc23)cc1 23126636 ILPAXJVDEDKQKE-UHFFFAOYSA-N 378.453 4.213 0 40 GIAB Cc1cc(-c2noc([C@@H](C)NC(=O)Nc3cc4c(cc3C)OCO4)n2)ccc1F 543767676 PMPTYYKDRMYSFB-GFCCVEGCSA-N 398.394 4.104 0 40 GIAB Cc1cn2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc4ccccc34)sc2n1 95455619 IMEYNRHPBAOLOJ-ZDUSSCGKSA-N 379.441 4.041 0 40 GIAB Cc1c([C@@H](C)N[C@@H](C)c2ccc3c(c2)OCO3)nnn1-c1cccc(Cl)c1 95967236 SBDJVPVKCOJIRJ-QWHCGFSZSA-N 384.867 4.370 0 40 GIAB Cc1cccc(NC(=O)CNC(=O)c2cc3cc(Cl)ccc3nc2C)c1C 24716433 MGOFCGQNSCGAIK-UHFFFAOYSA-N 381.863 4.182 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 409183507 ULWXAWUYCSTWQZ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(C[C@@H](c1ccsc1)n1cccc1)NC1CCN(Cc2ccccc2)CC1 524732544 OPLYUJGHZZDSFJ-QFIPXVFZSA-N 393.556 4.310 0 40 GIAB CC(C)CCn1ccc2c(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cccc21 72400306 OOAZOOQSLHTKAC-UHFFFAOYSA-N 388.471 4.105 0 40 GIAB Cn1cc(-c2ccncc2)c(-c2cccc(CNC(=O)c3cccc(F)c3)c2)n1 72345005 OJLNIJYEGVFVMS-UHFFFAOYSA-N 386.430 4.218 0 40 GIAB CC(C)c1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccn1 32914152 UIXBZXOLNHGUTG-UHFFFAOYSA-N 388.393 4.340 0 40 GIAB COc1cc([C@@H]2SC(C)=Nc3c2c(O)nn3C(C)C)cc(OC)c1OC 71288508 UGGWGANIGDXEFY-INIZCTEOSA-N 377.466 4.082 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)n4ncccc4=O)cc3)sc2c1 36709017 WZZJGVPLHXMKJK-CQSZACIVSA-N 390.468 4.028 0 40 GIAB Cc1ccc(C(=O)O[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(O)c1 32911055 XBBIAQVVIUGFET-QGZVFWFLSA-N 389.451 4.152 0 40 GIAB CCc1nc(C)c(C(=O)N2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)o1 72375879 RMOVDWSYUQRAIK-QGZVFWFLSA-N 391.475 4.365 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2nc(-c3cccs3)no2)cc1 39995492 OJZJNVYVKWOOLU-MRXNPFEDSA-N 383.473 4.103 0 40 GIAB Cc1ccc(NC(=O)c2ccc(I)cc2)c2cccnc12 31091738 RUKYFGXLRGVRKW-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB COc1cc(NC(=O)N[C@H](C)c2cccc(Br)c2)cc(OC)c1 40097706 NYLMKCVHLSLRLP-LLVKDONJSA-N 379.254 4.349 0 40 GIAB CN(c1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1)S(C)(=O)=O 222415169 QGPOLHWGUIADPQ-UHFFFAOYSA-N 396.468 4.127 0 40 GIAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NC[C@@H](C)c1ccccc1 49007700 OXZAPBUQMOCWNF-CQSZACIVSA-N 394.500 4.087 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223834432 JULICYJKBFVVDS-CQSZACIVSA-N 393.314 4.089 0 40 GIAB COc1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)cc1 225847274 XHDZEEMFTSZKGB-UHFFFAOYSA-N 386.517 4.468 0 40 GIAB CCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)OC)c1C 225396629 GCAPFRUPFRKGHY-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)Cc2cccc(Br)c2)c1 225852636 LOQGQJBVUFJEHQ-UHFFFAOYSA-N 396.350 4.194 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC(C)CC1 225640468 YUDKEWIIYPIIJZ-KPRXVCGWSA-N 388.552 4.474 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 223405634 CABNQEUDPAFNIW-OAQYLSRUSA-N 396.874 4.339 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223140273 ASHJAKORCUYAFJ-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225166819 XXSCXRKQTXRTGK-CYBMUJFWSA-N 386.473 4.059 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1ccc(OC)cc1 223293062 PVLFMGBUEBANKC-HSZRJFAPSA-N 381.516 4.480 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@H](C)C2(c3ccccc3)CCCC2)c1 1634302595 CETUIFFEJQAPRH-MRXNPFEDSA-N 378.472 4.147 0 40 GIAB CO[C@H]1CCCN(c2ccc(NC(=O)c3sc(-n4cccc4)nc3C)cc2)C1 96122492 IBOSEDBRJZTJRH-SFHVURJKSA-N 396.516 4.110 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc(CN2CCCCC2=O)c1 50474901 GIGPCKLOQDXBJT-UHFFFAOYSA-N 375.472 4.252 0 40 GIAB C[C@@H](CC(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(F)cc1 58210087 JAMJXDRATJNMNT-HNNXBMFYSA-N 378.488 4.083 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3noc(-c4ccc(Cl)cc4)n3)C(=O)[C@H]2C)cc1 57963652 JUTOANLHDIOQMJ-CYBMUJFWSA-N 396.834 4.056 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCN1CCCC[C@H]1C 58953666 SAHJEIVYOSRXLB-CYBMUJFWSA-N 377.941 4.376 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)N1CCCCC1 5749444 LGEUYPKNJRZHOQ-ZSOIEALJSA-N 399.299 4.042 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 5788738 IYXJURVFVZDJAS-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4cc3C(N)=O)C2)sc1C 12255905 BKVPCAUYJXBXTO-INIZCTEOSA-N 393.512 4.032 0 40 GIAB C[C@@H]1CCCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCO5)cc2)C1 13563013 RTGJEUCBKKRFRC-OAHLLOKOSA-N 391.471 4.105 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(Cl)c3C)ccc21 13584032 VIZMNOIBYBAUEZ-UHFFFAOYSA-N 392.908 4.003 0 40 GIAB O=C(c1ccccc1OCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13687108 PXVCIAABQZNLKX-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC1=O 15977052 HOZIBOQNHSZYCM-JTQLQIEISA-N 380.391 4.068 0 40 GIAB CC(C)(C)c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)cc1 16755839 ZIMODYLXJGABRZ-UHFFFAOYSA-N 378.505 4.125 0 40 GIAB COc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1OC 17080262 ABOBVRPHRSCCSS-UHFFFAOYSA-N 392.546 4.100 0 40 GIAB COc1ccc(NC(=O)c2cc(C3CCN(C4CCCC4)CC3)no2)c(OC)c1 19552571 DSSDABQPUAXGQS-UHFFFAOYSA-N 399.491 4.066 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@H](c2ccccc2F)N2CCC31CC2 19330984 AQSJMAFOVHCJLE-JOCHJYFZSA-N 377.463 4.177 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CCN(C(C)C)C2 4223521 NTENZBBDOVOPGM-UHFFFAOYSA-N 386.517 4.170 0 40 GIAB Cn1nc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)ccc1=O 11694512 XPBZBKSIOWLLJY-UHFFFAOYSA-N 389.242 4.398 0 40 GIAB Cc1cc(OC[C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)ccn1 1775970681 JTGCIHXSZYJRLH-OAHLLOKOSA-N 378.394 4.340 0 40 GIAB CCOc1ccccc1NC(=O)COc1cc(C)nc(-c2ccc(C)cc2)n1 49006879 VXGDNFHUVZKVNH-UHFFFAOYSA-N 377.444 4.177 0 40 GIAB O=C([C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1)N1CCC(F)(F)CC1 2298215312 PICSXUXRWNCODA-OAHLLOKOSA-N 390.396 4.175 0 40 GIAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C)c1C 1940301 ALJIDZLRGXEEBC-CSKARUKUSA-N 389.473 4.211 0 40 GIAB Cc1ccc(N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1C 22608836 GAWOOJFMODZAJI-XMMPIXPASA-N 390.527 4.019 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)no2)cc1 27581011 HEMBQBGGJJNLFR-UHFFFAOYSA-N 381.863 4.266 0 40 GIAB C[C@@H]1CCCCN1C(=S)SCC(=O)Nc1ccc(OC(F)(F)F)cc1 215716310 JAERTFYEKXQGEH-LLVKDONJSA-N 392.468 4.416 0 40 GIAB COc1cccc([C@@H](CNc2nc(-c3ccncc3)nc3ccccc23)N(C)C)c1 40040261 TTWUNQZSUZNDHV-JOCHJYFZSA-N 399.498 4.415 0 40 GIAB O[C@H](CSc1nnc2c(Cl)cc(Cl)cn12)c1ccc(F)cc1F 51205111 QJBMZRCRDKWZKZ-GFCCVEGCSA-N 376.215 4.140 0 40 GIAB O=S(=O)(c1ccc(Br)c2ccccc12)n1cnc2ccccc21 783438 UOYDUDFBXADYMB-UHFFFAOYSA-N 387.258 4.189 0 40 GIAB COc1ccccc1NCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 949888 ISDYBWONMDQPTR-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB CCN(CC)c1ccn(-c2nc(-c3ccccc3)oc2-c2ccccc2)c(=O)n1 1738745 KZQMSIPWLZCPME-UHFFFAOYSA-N 386.455 4.401 0 40 GIAB biogenic CCCCCOC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 1973047 ONCZXVWXWZIAJO-RYUDHWBXSA-N 394.562 4.323 0 40 GIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCc1ccccc1 2148547 NZNRPQZDMPHJHW-UHFFFAOYSA-N 399.446 4.198 0 40 GIAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@H]1CCCO1 2242522 CGIGMQZBIVNADD-DNVCBOLYSA-N 395.842 4.171 0 40 GIAB O=C(O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2 2381120 VEUSRQZYIXJESX-UHFFFAOYSA-N 380.922 4.478 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)Nc2ccccc2)CC1 3423092 TWMZDKNOWQFQBW-OAQYLSRUSA-N 377.488 4.124 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3483334 CRTGQZWFGOFMGR-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB COc1cccc(OC)c1C(=O)N1CCN=C1SCc1ccc(Cl)cc1 4120065 FXEIGPUEQXUYRE-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(CC)nc2ccccc12 4217151 MCDYHTLUCJWYLX-UHFFFAOYSA-N 395.484 4.100 0 40 GIAB COc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccccc3)nc2c1 4273277 SLVCFUOZURYHNP-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1 4463576 IPZVFZDOJMWVOU-UHFFFAOYSA-N 384.530 4.418 0 40 GIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1 4691362 JUYDPMKGBLUSEW-UHFFFAOYSA-N 397.500 4.293 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N1CCCCC1 4835025 IGJDCMYXLFINBX-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB C[C@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 4935826 CXHQTSYFTQTVAU-HNNXBMFYSA-N 378.501 4.114 0 40 GIAB O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2cccs2)CCCCC1 4965397 JFNZJXXLMOXZIN-UHFFFAOYSA-N 375.469 4.028 0 40 GIAB aggregator Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1F 4986204 JLPUMDFVVWDHOS-UHFFFAOYSA-N 383.477 4.214 0 40 GIAB CCC[C@H](C)c1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4998619 RSWQDMNXMXSTNJ-ZFWWWQNUSA-N 386.521 4.050 0 40 GIAB O=C(Cc1ccccc1)Nc1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 5000923 YMTFQQFVHDBMPB-UHFFFAOYSA-N 386.373 4.097 0 40 GIAB CN1/C(=C\C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)c2ccccc21 5173747 IQKMBNLKCCMMIU-WRUJMICBSA-N 381.392 4.212 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c(C)n1-c1nccs1 5308784 GWLGGENIDVPROQ-UHFFFAOYSA-N 386.498 4.141 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cc1 5556470 CJUPSMAORHSBAD-UHFFFAOYSA-N 391.265 4.205 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2 5827133 ZMAUXPPPPUEZTF-UHFFFAOYSA-N 377.425 4.086 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1C1CC1 6035627 WPPWQJIYZDVPRC-UHFFFAOYSA-N 397.456 4.194 0 40 GIAB CCOc1cc(C(=O)Nc2ccc(OC)cc2)cc(Br)c1OC 6152191 CZGFVTJHJTYZKS-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Cc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1 6567124 RXXPJHLIWGQNRS-UHFFFAOYSA-N 381.486 4.119 0 40 GIAB CCOc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(OC)cc4)[nH]nc3n2)cc1 6749021 XPOCSYGFEANGHC-UHFFFAOYSA-N 389.411 4.397 0 40 GIAB O=C(NC1CCCCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6889979 GEVWUVXOGGHRMK-UHFFFAOYSA-N 389.499 4.288 0 40 GIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 7605367 BLFGZILFQCCMOZ-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1Cl 7735435 KAXNIAVTRJTHRX-UHFFFAOYSA-N 386.835 4.242 0 40 GIAB CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CNC2CCC(O)CC2)cc1 7777626 OQIYBARLMWRFTL-SOAGJPPSSA-N 377.569 4.033 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1cc2ccccc2o1 7798241 ZIQUBYHEIYZPKJ-UHFFFAOYSA-N 376.441 4.396 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1C)c1ccc(-c2ccccc2)cc1 8327624 MYHZQQVVMAXPIW-OAHLLOKOSA-N 392.528 4.329 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C(C)(C)C)c1 8499148 UMFABUTYSUIFLL-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)c1ccccc1 8641764 OARJIHFOGAMANG-LBPRGKRZSA-N 384.526 4.237 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(C)c2)CC1 9063003 DKGPRWVIJCYWHG-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB COc1cc(CN(CC(=O)Nc2ccccc2C)C2CC2)ccc1OC(F)F 9114743 HZRPJFZBYQHGGI-UHFFFAOYSA-N 390.430 4.208 0 40 GIAB CC1(C)CC(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC(C)(C)N1 9368959 VLPHMZJUSBYKJH-UHFFFAOYSA-N 388.515 4.336 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(Cl)ccc1C 9646325 RSPCIEAMEMUTHG-UHFFFAOYSA-N 395.889 4.451 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1csc(-c2ccsc2)n1 9954327 GQWCXFOYWOJPCP-UHFFFAOYSA-N 394.525 4.389 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4cccc(Cl)c4)c3)cn2n1 11693525 VMOUJJLTKYJBSO-UHFFFAOYSA-N 396.809 4.450 0 40 GIAB Cc1ccc(NC(=O)CCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1F 12440881 POJCPTRFQOHZSX-UHFFFAOYSA-N 399.853 4.430 0 40 GIAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1 12551981 JHYRQXPKUIKNRO-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB Cc1cccc2nc(C(=O)NCc3ccccc3-c3ccc(CN(C)C)cc3)cn12 12627512 FLVLSTXPVNLKLD-UHFFFAOYSA-N 398.510 4.301 0 40 GIAB COc1cc2cc(CNc3cc(-n4cccc4)ccc3C)c(=O)[nH]c2cc1OC 13561309 QKMKWJLIPHRMCE-UHFFFAOYSA-N 389.455 4.257 0 40 GIAB Cc1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 14291526 NIPJFMOMDSXUKJ-OAHLLOKOSA-N 395.528 4.468 0 40 GIAB CCOc1ccc(-c2nc(CSc3nnnn3C(C)C)cs2)cc1OC 14676740 GPFPQACIVSSYNF-UHFFFAOYSA-N 391.522 4.077 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2ccc(OC)cc2OC)cc(Cl)c1OC 15653935 DQYPXMNOYKFABL-RMKNXTFCSA-N 391.851 4.416 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2cc(C)no2)c1 19234742 BXJSZWDRDAQCMN-HXUWFJFHSA-N 390.487 4.353 0 40 GIAB O=C(Nc1ccccc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22424374 ZECZVTPDLZDAPO-UHFFFAOYSA-N 378.501 4.160 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)c1 22511037 DVKORIVYCPNBGW-SFHVURJKSA-N 382.504 4.404 0 40 GIAB CC(=O)N(c1nnc(SCC(=O)c2c(C)c(C)cc(C)c2C)s1)C1CC1 24837107 LKGPXNYZJCPYJJ-UHFFFAOYSA-N 389.546 4.262 0 40 GIAB Cc1noc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2Cl)n1 25044926 KKFMSIIHVHOLCV-UHFFFAOYSA-N 398.875 4.082 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)NCCC3=CCCCC3)n2n1 32871508 HPBOHVIVPDRYSM-AWEZNQCLSA-N 395.532 4.073 0 40 GIAB Cc1ccccc1NC(=O)CSc1ncnc2nc(N3CCCCC3)sc12 35532767 CJYIZWDSRGEQGV-UHFFFAOYSA-N 399.545 4.116 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc(OC)c1OC 36358812 XZVHNYHMDHTAHS-ZDUSSCGKSA-N 397.406 4.161 0 40 GIAB CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 36614346 YGHDZJWPRSOGPV-UHFFFAOYSA-N 381.379 4.168 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(O)c(OC)cc4[C@@H]3C)c2c1 37242686 FUXJCLUJRMGRSZ-AWEZNQCLSA-N 394.471 4.001 0 40 GIAB biogenic NC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cccc(F)c3)c2)cc1 40089019 ULAGUBSNXMPGSF-UHFFFAOYSA-N 379.391 4.148 0 40 GIAB Cc1c(NC(=O)N(C)[C@H]2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C 40094848 KJWYFRRJCZYCKW-FQEVSTJZSA-N 390.487 4.026 0 40 GIAB NC(=O)c1cccc2c1CCCN2C(=O)CCc1cccc(Cl)c1Cl 40134111 RMVSXCABIKQHFP-UHFFFAOYSA-N 377.271 4.004 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCSCC4)c(C)c3cc2c1C 40309520 BDVOHBPOSHOMEI-UHFFFAOYSA-N 399.512 4.281 0 40 GIAB biogenic COc1cc(CNC(=O)C[C@@H](C)c2ccccc2)ccc1OCc1ccncc1 48446765 BNLLWSVOCKBMML-GOSISDBHSA-N 390.483 4.479 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(C)C)n2)cc1C 57427554 QGIPVNHDZXMIRE-UHFFFAOYSA-N 375.472 4.289 0 40 GIAB CCOc1ccc(C2(CNC(=O)N3CCc4ccc(F)cc43)CCOCC2)cc1 60560393 CFXXDFDOTCUPOR-UHFFFAOYSA-N 398.478 4.045 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(I)cc2C)c1 64981751 OKIZCTVITJWJLO-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB Cc1ccc(NC(=O)COc2cc(C)nc(N3CCC(C)CC3)n2)c(Cl)c1 65101724 IGYPNBOXXVUZCP-UHFFFAOYSA-N 388.899 4.001 0 40 GIAB CC(C)(C)OC(=O)CCN1CCN(Cc2ccc(-c3ccccc3)s2)CC1 71922038 WXUYWQFJAMFAPE-UHFFFAOYSA-N 386.561 4.265 0 40 GIAB CCSc1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72217159 PGSFVWHTCULXQF-SFHVURJKSA-N 376.547 4.418 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3cccc(F)c3)n2)C1)N1CCCCC1 72348697 QZMGIXWRZXCJMB-LJQANCHMSA-N 381.495 4.080 0 40 GIAB CC(=O)Nc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4CCC4)C3)n2)c1 72349331 MFYHZLYBHWWTAI-LJQANCHMSA-N 377.488 4.213 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H]1c1cc(Nc2ccccn2)n[nH]1 72378174 BOLQPJWYVQASLD-GOSISDBHSA-N 395.894 4.498 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N(CCc1cccs1)Cc1cccnc1 77183818 LQAXUNJBXPXXDT-UHFFFAOYSA-N 390.464 4.135 0 40 GIAB COc1cc2c3cnn(Cc4ccc(C(C)C)cc4)c(=O)c3n(C)c2cc1OC 79485523 MFKXCUWUAIIVGJ-UHFFFAOYSA-N 391.471 4.077 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)NN(c1ccccc1)c1ccccc1 84549163 AFSLKDIZLWFLPH-HXUWFJFHSA-N 389.480 4.359 0 40 GIAB O=C(OCCc1c[nH]nc1C(F)(F)F)c1csc(Cc2ccccc2F)n1 95398426 RWSGJTPJJACRHB-UHFFFAOYSA-N 399.369 4.014 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3ccc(F)cc3Br)C2)cc1 95456663 XETOVNCZXHLILW-UHFFFAOYSA-N 376.225 4.136 0 40 GIAB CCc1noc(C2CCC(NCc3cc(F)ccc3Br)CC2)n1 95467439 VRZXCUIULAUGQB-UHFFFAOYSA-N 382.277 4.350 0 40 GIAB CCc1nc(COc2ccc(C(=O)Nc3nc(-c4ccco4)cs3)cc2)no1 95959812 NARQXIZGODENJK-UHFFFAOYSA-N 396.428 4.180 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2ccc(Oc3cccc(F)c3)o2)CC1 96183940 DFLMLMUGZVWFIC-UHFFFAOYSA-N 396.418 4.182 0 40 GIAB Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2)c1 100426040 XJAKBKKJELOXHL-NHCUHLMSSA-N 377.488 4.342 0 40 GIAB N=c1c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1[C@H]2c1ccccc1 101099575 AIUUACVUBLKQRP-OAQYLSRUSA-N 381.435 4.402 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3cc(F)c(Cl)nc3Cl)n2)cc1 103394654 JIUJTKXVFDYFMY-UHFFFAOYSA-N 399.234 4.307 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C4CC4)cc3)C2=O)cc1C 113563520 XMJCGZICRWJYPS-LJQANCHMSA-N 394.496 4.076 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)COc1ccc(OC)cc1 219604709 JXZGDJSMRZCGEU-AUUYWEPGSA-N 377.868 4.090 0 40 GIAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cccc(C)c1)S(C)(=O)=O 220502682 HXFOVANCJYJZBZ-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1)S(=O)(=O)CC 222393031 XTJDOUCVRBHUHK-UHFFFAOYSA-N 380.897 4.077 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 222673900 KNCMSTKHTQPMMN-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222719247 DYUZAYLUXKPBRS-GUYCJALGSA-N 375.852 4.146 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223035120 UZFRKZBUVNGMIP-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)NCc4ccc(Cl)cc4Cl)cn1c23 223094402 ZWFFMRRPHQGXMP-LLVKDONJSA-N 387.266 4.355 0 40 GIAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CN2CCCCC2)cc1 223330986 KBXTXNWVVYWUCH-UHFFFAOYSA-N 392.543 4.151 0 40 GIAB O=C(NC1CCCCC1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224027655 XYEBURNCDNYZOU-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224530348 DONNGJHABXDVIG-UHFFFAOYSA-N 385.420 4.271 0 40 GIAB CC(C)CSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 224950177 PBNJWCGTEHLHJP-UHFFFAOYSA-N 398.362 4.394 0 40 GIAB CCCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCC(C)CC1 226277176 YMLUXKDORLDLAB-UHFFFAOYSA-N 386.414 4.015 0 40 GIAB Cc1cc(C)c(OCC(=O)n2nnc3cc(Cl)ccc32)c(Br)c1 226359765 CUBCWYLAVWTGHT-UHFFFAOYSA-N 394.656 4.183 0 40 GIAB CCCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 408585709 HLVZCRUINZIHBD-UHFFFAOYSA-N 377.234 4.278 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1C 408668807 FHRPMHMANGMZQJ-XMDBHEJHSA-N 390.483 4.481 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408686589 SAZACYABXLZRIW-IRXDYDNUSA-N 396.874 4.073 0 40 GIAB O=C(NCc1ccc(-c2ccsc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1 575610070 JXOOJHRDXKBALE-UHFFFAOYSA-N 394.374 4.282 0 40 GIAB O=C(Nc1ccc(CCN2CCCCC2)cc1)c1cc(C(F)(F)F)cnc1O 635403204 DRCKGVKMYVXSAC-UHFFFAOYSA-N 393.409 4.087 0 40 GIAB CC[C@H](CNC(=O)N1CCC[C@@H](OC)CC1)Cc1cccc(Br)c1 679971854 VCENKMJSIWQLRD-MAUKXSAKSA-N 397.357 4.228 0 40 GIAB O=C(C[C@@]12CCCC[C@@H]1C2(F)F)NCc1cccnc1-n1cnc2ccccc21 685939014 CCWNMGYLROMZRP-RXVVDRJESA-N 396.441 4.252 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)CO3)cc1C 1615118232 BLANCUIBPKISSN-DEOSSOPVSA-N 378.516 4.092 0 40 GIAB COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCC2)cc1 907991 GRFDUPOCEYKYGV-UHFFFAOYSA-N 377.440 4.387 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1 917719 PSPITDZBCPUAFY-UHFFFAOYSA-N 386.452 4.168 0 40 GIAB C[C@H]1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)[C@@H](C)C1 918173 IOPQGJITFDOYKC-RYUDHWBXSA-N 392.381 4.269 0 40 GIAB Fc1ccccc1OCCSc1nc(COc2ccc(Cl)cc2)n[nH]1 21158375 JECNGQGOUVCQAB-UHFFFAOYSA-N 379.844 4.347 0 40 GIAB CCCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1-n1cccc1 4518539 WNFIZXPUANYCTM-UHFFFAOYSA-N 389.912 4.036 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@H]1CCCc2ccccc21 7976477 ZJKZYLZZXINOIF-DOMZBBRYSA-N 384.530 4.208 0 40 GIAB Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1C(F)(F)F 32859872 NJESQLRCOSUJPT-UHFFFAOYSA-N 393.361 4.387 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1Cc1nnsc1Cl 32825490 MZSQIGSFILTZTG-LBPRGKRZSA-N 391.711 4.101 0 40 GIAB Cc1cc(C)cc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c1 8335678 SVZQUCAIVCMHIN-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1C 8434347 RMYGEBLQNXZYSY-IAGOWNOFSA-N 376.456 4.235 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1cccc(NC(=O)Cc2ccccc2)c1 8470179 PRTPGRKFSIDEIC-UHFFFAOYSA-N 388.423 4.127 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 10971889 HTQUVVQKCPJMJE-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)C3c4ccccc4Oc4ccccc43)ccc21 21896953 GOUSJIJSBGIEST-UHFFFAOYSA-N 384.435 4.472 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccccc1 2704018 JBERWKUTTVOJFE-NRFANRHFSA-N 383.403 4.244 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1 21963976 LCSKKRITCWPIBG-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB O=C1[C@H]2CCC[C@H]1CC(C(=O)N1CCCc3cc(OC(F)(F)F)ccc31)C2 103164957 BWYPJMXRRQAJPU-KBPBESRZSA-N 381.394 4.260 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)c1 12296490 XKHSPTSHTZMZOF-KRWDZBQOSA-N 380.396 4.134 0 40 GIAB biogenic CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@@H]3C=C[C@@H]([C@H]12)n1c(=O)n(-c2ccccc2)c(=O)n13 104289740 GTMIWKQPUZXDRQ-GSRZOBFVSA-N 391.515 4.101 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1 25414170 ORMSJNJIGOZVGS-IBGZPJMESA-N 388.895 4.441 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3Cl)n3nnnc3N2)cc1 2915362 SUWNOPUJQADAOS-JKSUJKDBSA-N 376.247 4.135 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1 870383 GUGYCCILPIPKQS-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB Cc1nc(NC(=O)c2cc(O)c(OCc3ccccc3Cl)cn2)sc1C 61720353 ITQWNHDPHPSPIG-UHFFFAOYSA-N 389.864 4.345 0 40 GIAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2OCCn2ccnc2)o1 67680546 QSTCHDUJRBLJPS-QJWRSFSASA-N 377.444 4.330 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)c2ccc(-c3cnco3)cc2)C[C@H](C)O1 55686407 UVFNQOWBNJIILD-HOTGVXAUSA-N 377.444 4.208 0 40 GIAB COc1ccc(C)cc1[C@H](C)NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1 56441855 AWADIXLCOOLHKY-KRWDZBQOSA-N 399.510 4.168 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccsc2c1=O 57425381 IDWUBDYMAIZHMG-UHFFFAOYSA-N 399.541 4.088 0 40 GIAB Cc1ccc([C@H](C)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)o1 57465309 JZOQHYNJTGIGTI-FXAWDEMLSA-N 376.456 4.327 0 40 GIAB CCCOc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1OC 3322743 ZTFHSNSVMJMKAT-UHFFFAOYSA-N 393.439 4.433 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1 2061679 NTQPWVZJRPIYAM-UHFFFAOYSA-N 381.881 4.498 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 25716514 UBNPBPAKFDEVKB-MJGOQNOKSA-N 388.508 4.006 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(-c2cn3ccccc3n2)cc1 10322451 WSOYBSZAVYYFJG-UHFFFAOYSA-N 385.423 4.301 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccccc1OC 12775956 OYULENBMJOSCFX-XMSQKQJNSA-N 395.503 4.117 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2405845 ZCXOEONGUOUNNN-OALUTQOASA-N 391.475 4.028 0 40 GIAB C[C@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccccc1 3477360 NPMRQWPVLQQFNA-AWEZNQCLSA-N 384.530 4.120 0 40 GIAB CC(C)[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccc(C(C)(C)C)cc1 12908945 MOLDXJJJADXMQG-QFIPXVFZSA-N 391.515 4.208 0 40 GIAB O[C@H](C/N=c1\sc2ccccc2n1-c1ccccc1)COc1ccccc1 13162062 CGZISQNRRBRZLU-LINNUKDLSA-N 376.481 4.033 0 40 GIAB Cc1nc2sc(C(=O)Nc3ccccc3Cc3ccccc3)c(C)c2c(=O)[nH]1 13598031 UOLGTYMMWKCODY-UHFFFAOYSA-N 389.480 4.445 0 40 GIAB Cc1onc(C(=O)Nc2ccncc2)c1COc1cccc(C(F)(F)F)c1 13640928 WGYOWCZOYIZQBE-UHFFFAOYSA-N 377.322 4.228 0 40 GIAB O=C(OCCc1c[nH]nc1C(F)(F)F)c1csc(-c2ccccc2F)n1 64685890 YFJHYTSLVUVLHK-UHFFFAOYSA-N 385.342 4.091 0 40 GIAB COc1ccc(/C=C\C(=O)NCc2ccc(Cl)cc2)cc1Br 13882244 ULVBEOLMMJJHGK-UITAMQMPSA-N 380.669 4.441 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1 8718122 HZIYRBARCDAVND-GRYYTAOJSA-N 380.532 4.120 0 40 GIAB CCOC(=O)c1ccc2c(c1)nc(SCc1cn3cccc(C)c3n1)n2CC 6908121 CNVNJXOQMZATSI-UHFFFAOYSA-N 394.500 4.481 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCC(=O)c1ccc(F)cc1 7415262 KSMBRNHXAPFCCY-UHFFFAOYSA-N 398.386 4.455 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)[C@H](C)O4)cs2)c1 19796669 BKTVWBVFUIYOMG-ZDUSSCGKSA-N 393.468 4.115 0 40 GIAB Cc1sc2[nH]c(CCC(=O)N[C@H]3CCCCc4ccccc43)nc(=O)c2c1C 95347282 LNTLWZPDUZILQT-KRWDZBQOSA-N 395.528 4.118 0 40 GIAB O=C(COC(=O)CCc1ccc(Cl)s1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 95369358 MKAJFTSWXKDVOO-GHMZBOCLSA-N 397.846 4.115 0 40 GIAB CC(C)Oc1ccc(CC[C@@H](C)NC(=O)c2cccnc2Br)cc1 95411170 DEBRETBINBBODB-CQSZACIVSA-N 391.309 4.382 0 40 GIAB COc1ccc(Cl)cc1CC(=O)N1CC=C(c2ccnc3[nH]ccc23)CC1 95464867 SPUFDRCPXBNJGX-UHFFFAOYSA-N 381.863 4.083 0 40 GIAB CC1CCC(Oc2cc(CNC(=O)N(C)[C@H](C)c3ccccn3)ccn2)CC1 95959558 KNVJOINBDTWYJP-TVRKMHQQSA-N 382.508 4.337 0 40 GIAB CCN(Cc1ccc(OC)cc1)C(=O)CSc1nc(-c2cccc(C)c2)no1 95993607 HJZCJHCBXJCXCZ-UHFFFAOYSA-N 397.500 4.194 0 40 GIAB CN1CCN(C(=S)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)CC1 408571199 ACIJNLMMPFAWIN-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CCOc1ccccc1-c1noc(-c2cn(CC)c3ccc(F)cc3c2=O)n1 38654236 UOQHRJFSMKKFIE-UHFFFAOYSA-N 379.391 4.276 0 40 GIAB CC1(c2cccc(Cl)c2)CCN(C(=O)C[C@@H]2Oc3ccccc3NC2=O)CC1 530316527 WQIMIPQTAYYJEU-IBGZPJMESA-N 398.890 4.010 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1SCC(O)=Nc2c1c(O)nn2C(C)C 79473494 RMLLRPTVFGHLSQ-SFHVURJKSA-N 397.504 4.396 0 40 GIAB COc1cc(CNC(=O)C2CCN(c3ccc(C)cc3)CC2)ccc1OC(C)C 219860466 SBBWCHVGFXSZQK-UHFFFAOYSA-N 396.531 4.324 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 222937952 ALZXGRKVWHMJRI-QHCPKHFHSA-N 394.559 4.220 0 40 GIAB O=C(NCc1ccccc1Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 48623368 YEFYABHNFBNTQE-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC2(CCOC)CCCC2)cc1Cl 225866790 RZLNKXREOPPONT-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cccs4)cc32)cc1 222955124 PQGOSAXFAHUCQY-UHFFFAOYSA-N 378.453 4.212 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc4c(c3)CCCC4)n2)cc1 223643371 HKTCOGYGHBEQPY-INIZCTEOSA-N 391.471 4.008 0 40 GIAB CCC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 44901081 AZHGRZUHHLSHGX-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3C[C@@H](C)C[C@H](C)C3)cc2)CCCC1 225706873 LMSHLPWRFSZAAW-OALUTQOASA-N 388.552 4.331 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCCc1ccc(Cl)cc1 40140993 DSZISEKPYGXSDL-UHFFFAOYSA-N 385.939 4.362 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCC[C@@H](C)C1 225853797 GAKAKFWPUDKLNO-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225188143 OFOAOLSXAYIFKD-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@@H]1CNCc1ccc(Br)cc1 89212760 QBBQETBNQZYULA-MRXNPFEDSA-N 383.330 4.328 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3cccc4c3CCCC4)n2)cc1 225480924 JTYPWNSMDITDGO-INIZCTEOSA-N 391.471 4.008 0 40 GIAB C[C@H](NC(=O)CSCc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 222658487 PCXIICVXZSKEHK-LBPRGKRZSA-N 395.883 4.361 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCCCCC1 225630659 AANHSOSRZYCFKL-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1 225807316 YVLLHQFOQLPNQI-CYBMUJFWSA-N 385.851 4.209 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCCCCC3)cc2)c1 224097994 JFDXXXCVHOKQPZ-UHFFFAOYSA-N 380.532 4.488 0 40 GIAB COc1ccc(-c2nc(N3CCCCCC3)sc2CC(=O)O)cc1Cl 95097186 JXXGBFWJOFBOLS-UHFFFAOYSA-N 380.897 4.480 0 40 GIAB COc1ccc(C(=O)N2CCC3(CCOCC3)CC2)c(OC2CCCCC2)c1 585081460 QFPARSQMZRSJCW-UHFFFAOYSA-N 387.520 4.440 0 40 GIAB CC(C)n1cnc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc21 257244451 ILJGDHGYZJUUST-UHFFFAOYSA-N 399.878 4.040 0 40 GIAB CC[C@H](C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1ccccc1 90504299 AQVWRTKUPZTINR-IBGZPJMESA-N 389.499 4.322 0 40 GIAB Fc1ccc([C@H](Cn2cnc3ccccc32)N[C@@H]2CCCn3ccnc32)cc1 655707939 BHGOTOAXWBHYJF-UXHICEINSA-N 375.451 4.238 0 40 GIAB CC(C)c1ccc(CN2CCc3oc(C(=O)N4C[C@H](C)C[C@@H](C)C4)nc3C2)cc1 585111524 CQNSEEJVPAKUBJ-QZTJIDSGSA-N 395.547 4.474 0 40 GIAB CCSc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)cn1 58006156 ISJZLDINFSXKOM-INIZCTEOSA-N 377.897 4.053 0 40 GIAB O=C(COc1ccc2ccccc2c1Br)NCc1cccs1 5342414 FPQIYHLCLJODMF-UHFFFAOYSA-N 376.275 4.359 0 40 GIAB CCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccccc1C 11287774 ZAOVKVJAARTDLO-OAQYLSRUSA-N 394.515 4.346 0 40 GIAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCC(CCc2ccccc2)CC1 11452232 KVVCFTUUAVRXRE-UHFFFAOYSA-N 376.500 4.298 0 40 GIAB CCCOc1ccccc1CN1CCC(c2noc(-c3cnc(C)cn3)n2)CC1 12187354 SQMBKHCKSDZPFF-UHFFFAOYSA-N 393.491 4.003 0 40 GIAB COc1ccc(C2(O)[C@H]3CCC[C@@H]2CN(Cc2ccc4ncccc4c2)C3)cc1 12238589 OMUYKDLYCQMJGF-OFFJZUQKSA-N 388.511 4.363 0 40 GIAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 12365838 HSQJPNPEKMMZCD-ICSRJNTNSA-N 398.576 4.302 0 40 GIAB O=C(NCc1ccccc1Cl)C1CCN(C(=O)Nc2ccc(F)cc2)CC1 12875047 CTBAFHCQBAFTFW-UHFFFAOYSA-N 389.858 4.039 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15352474 BCRNSFFXRUOXHN-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2csc(-c3ccc(C)cc3)n2)cc1 17939734 DCDXLWAOAQPHEW-UHFFFAOYSA-N 394.452 4.117 0 40 GIAB CCN1CCC[C@H]1CN(Cc1cccs1)Cc1[nH]nnc1-c1ccccc1 19527204 KTBSMJCVSIEVOU-SFHVURJKSA-N 381.549 4.020 0 40 GIAB CN(C)C1CCC2(CC1)CN(C(=O)CCc1ccccc1)Cc1ccccc1O2 19583993 SQXVHVMUWXEFIP-UHFFFAOYSA-N 392.543 4.283 0 40 GIAB CCN(C(C)=O)[C@H]1CN(Cc2cncn2Cc2ccccc2)C2(CCCCC2)C1 19703849 OFAJAGLXPVRXKN-JOCHJYFZSA-N 394.563 4.077 0 40 GIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCC[C@@H](C(=O)N2CCCC2)C1 600591066 NWBZPIWQJRLRNT-OAHLLOKOSA-N 386.879 4.075 0 40 GIAB CCCn1ccc(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)n1 643553377 PMCFCVWJXMCARW-UHFFFAOYSA-N 396.535 4.253 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)COc4ccc(Cl)cc4)ccc1c23 4075768 UXPNOUDHUPCPQZ-UHFFFAOYSA-N 380.831 4.491 0 40 GIAB Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(C)cc4)n3n2)cc1 4164676 HNVOTFQYEMAKIE-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB Cc1c(CC(Cl)(Cl)Cl)c2c(n1CCC(=O)O)CC(C)(C)CC2=O 4482468 DSKZRYRDERKMLX-UHFFFAOYSA-N 380.699 4.339 0 40 GIAB Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)COc1ccccc1F 5137154 QDTLJEZWNAYFJG-UHFFFAOYSA-N 388.439 4.134 0 40 GIAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)o2)c1 6380635 KMCCGHUPWSTSTL-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(C)ccc(Cl)c3s2)on1 11693203 WDKJGBIMCDKCDT-GFCCVEGCSA-N 391.880 4.380 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)NCc4ccccc4)c3)cn2n1 11694614 MHFZBXQKDZWMDI-UHFFFAOYSA-N 387.443 4.035 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCn2nc(-c3ccc(F)cc3)ccc2=O)c1 12440967 VUJHGODVJOZSED-UHFFFAOYSA-N 379.435 4.085 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCc1ccc(F)cc1 16848960 SOJHXHBYQLOBDU-UHFFFAOYSA-N 398.463 4.175 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc21 17248154 SKMOALCAPRQUHF-UHFFFAOYSA-N 386.517 4.300 0 40 GIAB CCN1CCCc2cc(CCNC(=O)c3ccccc3C(F)(F)F)ccc21 22732600 JWBAACQOIZMVTK-UHFFFAOYSA-N 376.422 4.450 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCn2ccn3nc(-c4cccs4)cc23)cc1 206752374 JJVQOFKRYUUCIH-UHFFFAOYSA-N 394.500 4.082 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](O)c2ccc(-c3ccsc3)cc2)CC1 618255958 LIQIMNZLHXLMJM-HXUWFJFHSA-N 393.508 4.305 0 40 GIAB O=C(N[C@@H]1CCC[C@@H](OCC(F)(F)F)C1)c1cccnc1Oc1ccccc1 40081002 IOVISOHMWHRCTP-GDBMZVCRSA-N 394.393 4.494 0 40 GIAB CC1CCN([C@H](CNC(=O)NCc2ccc(F)cc2)c2cccs2)CC1 30988846 TWEOKBPDGJXUBB-GOSISDBHSA-N 375.513 4.160 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nnc(COc2ccc(C)cc2)o1)c1ccccc1 31621784 JZHUBBAUUHIQKW-INIZCTEOSA-N 397.500 4.491 0 40 GIAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1Cc1ccccc1F 1105321 NKFQTJDDJBPOIY-LICLKQGHSA-N 381.384 4.169 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c2c1 2263879 UWKYRSFEAIMNKZ-MRXNPFEDSA-N 377.488 4.144 0 40 GIAB O=C(O)Cc1c(-c2ccccc2Cl)c2cc(Br)ccc2[nH]c1=O 2308645 OUGAENAXKVEKBM-UHFFFAOYSA-N 392.636 4.238 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)c3cnc(Cl)c(Cl)c3)o2)cc1 2640666 IPJHSHCETGHRAX-UHFFFAOYSA-N 379.203 4.089 0 40 GIAB CC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1 2646173 XMJNOEADERKMSL-CQSZACIVSA-N 382.485 4.281 0 40 GIAB Cc1nn(CCc2nnc(Nc3ccccc3)s2)c(C)c1Br 2735431 QLYQLNVTTGHJAC-UHFFFAOYSA-N 378.299 4.100 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC 4064439 KFOIFDCIFXLEGK-SFHVURJKSA-N 376.522 4.002 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)c2ccc(Br)cc2)c1 4676152 DQLOVUTYJFRTHF-UHFFFAOYSA-N 378.291 4.312 0 40 GIAB COCCNc1c(-c2cc3cc(C)cc(C)c3[nH]c2=O)nc2ccc(Cl)cn12 4847638 ZFHWQNNZVJXICR-UHFFFAOYSA-N 396.878 4.171 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCCc4ccccc43)c(Cl)cc12 5040091 PLUUVAFDNFEJCX-GOSISDBHSA-N 397.858 4.327 0 40 GIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NCc1ccc(F)cc1 5183171 IAFCBYPQRMVCQD-UHFFFAOYSA-N 395.503 4.299 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)cc1Cl 5266162 LJPMEWHJAAWFFC-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB Cc1cc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)no1 5497994 WACVOGDBYGNHAC-UHFFFAOYSA-N 390.395 4.082 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1 5630507 JHRPBYHEVWRQAB-GOSISDBHSA-N 397.475 4.238 0 40 GIAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1 5903401 XXSSUVYSASZKQK-SDNWHVSQSA-N 378.516 4.355 0 40 GIAB COc1cc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc(OC)c1OC 6421548 WSEHIQAZXWWPNY-REZTVBANSA-N 397.471 4.225 0 40 GIAB O=C(CCOc1ccccc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1 6495991 PCLBPJDVYJXUAB-UHFFFAOYSA-N 392.436 4.324 0 40 GIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1 6563768 MQRSFXGALXXCKG-UHFFFAOYSA-N 397.544 4.448 0 40 GIAB CCOc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1 6719794 ZIHPPRKDALOQPF-UHFFFAOYSA-N 386.249 4.260 0 40 GIAB biogenic COc1ccc(-c2n(O)c(-c3ccccc3)c(-c3ccccc3)[n+]2[O-])cc1OC 6793953 JEKSWQDIXVQGEM-UHFFFAOYSA-N 388.423 4.377 0 40 GIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(O)cc1O 7255442 CZEUWWASPXPLSB-UHFFFAOYSA-N 393.420 4.084 0 40 GIAB COc1c(Cl)cc(/C=C(/C#N)C(=O)NC2CCCC2)cc1Br 8106391 BKAHDNDUVOLILM-WDZFZDKYSA-N 383.673 4.077 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SC[C@H]1CCCO1 8133899 DGHJJKUBIVQEFR-LJQANCHMSA-N 398.528 4.047 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C 8256702 OEORVIFAIGROSH-AWEZNQCLSA-N 392.496 4.448 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1SC[C@@H]1CCCO1 9217076 RQLDMCXCNAOBCD-KRWDZBQOSA-N 395.528 4.046 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 9318017 XYLMETZHTXTPEF-UHFFFAOYSA-N 396.428 4.077 0 40 GIAB Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)N2CCCc3ccccc32)n1C 9503805 UAYDHNRSPPJYLG-INIZCTEOSA-N 392.528 4.251 0 40 GIAB C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(/C=C/c2ccccn2)c1 9613987 CLVWVTPYVMKURM-CLVCIHKQSA-N 386.455 4.401 0 40 GIAB O=C(CCCc1nc(-c2ccccn2)no1)Nc1cccc(C(F)(F)F)c1 9699728 KYZCQQZOBJKDCF-UHFFFAOYSA-N 376.338 4.112 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1cccc(Cl)c1 10511028 IPVCWEVUFZLUDL-UHFFFAOYSA-N 392.890 4.402 0 40 GIAB O=C(NCCCc1ccccc1Cl)c1ccc(I)cc1 10542292 RGUTZCBCLWZCAQ-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB COc1cc(Cl)c(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1OC 10592783 AMKNXFJGWMGTBM-UHFFFAOYSA-N 397.862 4.284 0 40 GIAB COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1OCc1ccccc1 10814988 BMBZKTKNWWGWRW-UHFFFAOYSA-N 396.531 4.313 0 40 GIAB COc1cc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc(OC)c1Br 11217200 YWUHDAZQNAKPPC-SFHVURJKSA-N 390.277 4.347 0 40 GIAB COc1ccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)c(OC)c1 12535138 SKOGCDOVVZEUQD-UHFFFAOYSA-N 397.431 4.471 0 40 GIAB O=C(COc1cccc(Oc2ccccn2)c1)Nc1nc2c(s1)CCCC2 12746875 PKMPEIQKHPIDCS-UHFFFAOYSA-N 381.457 4.227 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1F 12820555 KNBVXKVZRYCXRK-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB COc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)ccc1OC(F)F 12905501 ILFTVWFWRXZNDY-ZDUSSCGKSA-N 396.409 4.203 0 40 GIAB O=C(NC1CC1)c1ccc(CN(C(=O)[C@H]2CCCc3ccccc32)C2CC2)cc1 12922333 CRHDZXGKPRAXAT-QHCPKHFHSA-N 388.511 4.190 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13685310 SULQURRPLZKFCX-MRXNPFEDSA-N 376.456 4.386 0 40 GIAB Clc1ccccc1-c1nnc(SCc2ncon2)n1Cc1ccccc1 14122258 KNHOUYVNAXQKTP-UHFFFAOYSA-N 383.864 4.322 0 40 GIAB C[C@@H](NC(=O)COc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1 14231313 QQBVPQKPIZDSSE-GOSISDBHSA-N 398.466 4.191 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690111 LDJNMJUIQVWPEF-AHIWAGSCSA-N 388.512 4.265 0 40 GIAB O=C1OC(c2ccco2)=N/C1=C1/C=C(c2ccc3c(c2)OCO3)Oc2ccccc21 18044046 XTLGKDBKQKWTKX-QNGOZBTKSA-N 399.358 4.157 0 40 GIAB biogenic O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NC1CCCCCCC1 18964408 JHPISSSQPBCHCG-UHFFFAOYSA-N 385.533 4.053 0 40 GIAB CCOc1cc(OCC)cc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)c1 20143346 SSNMCMMAOQOQKH-UHFFFAOYSA-N 393.823 4.097 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(SC)cc2)ccc1Cl 20460882 VIYGYJMOWOYVSH-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)CC 20819588 HUUQKURJRZIBJD-AWEZNQCLSA-N 396.582 4.059 0 40 GIAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(-c3ccc(F)cc3)nc21 21801223 OSENTJBNQZUFGY-UHFFFAOYSA-N 387.418 4.500 0 40 GIAB O=C(Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1)c1ccco1 23575996 IPPRBVWHHZPDMD-UHFFFAOYSA-N 395.845 4.348 0 40 GIAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Cl)sc1Cl 24945153 YDCZZCHOSCOAHZ-UHFFFAOYSA-N 396.299 4.342 0 40 GIAB CCc1ccc(N(CC(=O)c2ccc(OC)c(OC)c2)C2=NCCCS2)cc1 27027394 AJDWLJYIDIDTDG-UHFFFAOYSA-N 398.528 4.448 0 40 GIAB Cc1cc(OCn2ccc(C(=O)N3c4ccccc4C[C@H]3C)n2)ccc1Cl 27972765 BVZAFBLMLIJDEP-OAHLLOKOSA-N 381.863 4.473 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)COc3cc(C)cc(C)c3)cs2)cc1 27993723 PYPAIZCJLLZFNK-UHFFFAOYSA-N 396.512 4.173 0 40 GIAB COc1ccc(CN(Cc2ccco2)C[C@H](O)COc2ccc(C)cc2)cc1 28580885 SIBBKWFNABOIKM-FQEVSTJZSA-N 381.472 4.039 0 40 GIAB C[C@H](SCc1nc(-c2cccc(Cl)c2)no1)C(=O)NCc1cccs1 32779111 LDDFOOHGSCUTNJ-NSHDSACASA-N 393.921 4.390 0 40 GIAB CCc1c(C(=O)Nc2ccc(OC)cc2OC)cnn1-c1cccc(Cl)c1 32796754 YFHQWXFTXGRFMQ-UHFFFAOYSA-N 385.851 4.358 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)Nc1nnc(Cc2ccccc2)s1 39984273 USNVGVURUCESKI-UHFFFAOYSA-N 393.497 4.208 0 40 GIAB Cc1ccc(NC(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)c(C)c1 40095389 XKIQETHUEHXEKG-OALUTQOASA-N 381.520 4.234 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)s1 44836511 JTAXEDZXLKCQJR-UHFFFAOYSA-N 379.235 4.226 0 40 GIAB CCOC(=O)C[C@H](NC(=O)Nc1cccc2ncccc12)c1cccc(OC)c1 47353426 MJVBAJNFPOGXNW-FQEVSTJZSA-N 393.443 4.059 0 40 GIAB COc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCO3)c(C(F)(F)F)c1 48550061 OLIFUCXGRPIFSD-UHFFFAOYSA-N 382.338 4.107 0 40 GIAB CCOC(=O)C1CCN([C@@H](c2ccccn2)c2c(C)[nH]c3ccccc23)CC1 54114278 OUWJOVWLFBHTDR-QFIPXVFZSA-N 377.488 4.236 0 40 GIAB O=c1c2ccccc2c(-c2ccc(F)c(F)c2)nn1C[C@H](O)c1ccccc1 55170746 PHGGHOKSWQIKNZ-FQEVSTJZSA-N 378.378 4.075 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccsc2c1=O 57425352 HPNTXKLFYOHCNB-UHFFFAOYSA-N 387.530 4.216 0 40 GIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)c1ccc2c(c1)NC(=O)CO2 58079589 WMTBZDVXLJMORR-LLVKDONJSA-N 398.415 4.175 0 40 GIAB Fc1cccc(-c2noc([C@H]3CCCN(c4nccc(C(F)(F)F)n4)C3)n2)c1 58413419 WYFANXGIAZSKJM-LBPRGKRZSA-N 393.344 4.069 0 40 GIAB COc1ccc2c(c1)CN(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2 65162859 KXFKECJPIIOJFR-UHFFFAOYSA-N 389.377 4.322 0 40 GIAB C[C@H](NC(=O)CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 69428560 QSKUAOSFGQJFBT-ZDUSSCGKSA-N 377.893 4.471 0 40 GIAB Fc1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)c(Br)c1 71761538 XSXFSALPDJNXQE-UHFFFAOYSA-N 383.242 4.168 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cnc(N3CCCCC3)c(C)c2)cc1 72219169 BZBOGKWLDRUPAI-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB CCc1nnc(Nc2cncc([C@H]3CCCN3CCc3ccccc3)n2)s1 72376244 WPLLUMAMHCHCBU-QGZVFWFLSA-N 380.521 4.014 0 40 GIAB CN1C(=O)CCN(Cc2cccc(OCC(F)(F)F)c2)c2ccc(F)cc21 78969294 HZZPMRHTKHGNCU-UHFFFAOYSA-N 382.357 4.140 0 40 GIAB CC(=O)c1ccc(Br)cc1OCC(=O)N(c1ccccc1)C(C)C 79094921 VUFLHWJVNKUHGC-UHFFFAOYSA-N 390.277 4.472 0 40 GIAB COc1ccc(-c2n[nH]cc2[C@@H]2SCC(O)=Nc3c2cnn3C(C)C)cc1 79480560 MJICSEJRQGLTGM-SFHVURJKSA-N 383.477 4.287 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 79794315 ODVZWAWQENIRKD-PMHSVAMXSA-N 388.548 4.447 0 40 GIAB O=C(c1cnn(Cc2ccccc2Cl)c1)N1CC=C(c2ccc(O)cc2)CC1 84505948 AGBZGDPAFGNJAM-UHFFFAOYSA-N 393.874 4.220 0 40 GIAB Cc1ccc(NC(=O)c2cc(Br)cs2)cc1N1CCCC1=O 96103524 IBLBKQSVQAOJMA-UHFFFAOYSA-N 379.279 4.198 0 40 GIAB COC1(CNC(=O)c2cc(Br)cs2)C2CC3CC(C2)CC1C3 96123875 WIKDWBXZLXZEIZ-UHFFFAOYSA-N 384.339 4.082 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCCC1 96305896 FOJASCITRIKBSA-UHFFFAOYSA-N 386.517 4.325 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2F)c1[C@H]1C(=O)Nc2ccccc21 101616048 OAAUYIZPTUXRQD-SFHVURJKSA-N 394.402 4.008 0 40 GIAB O=C1c2ccccc2C(=O)N1CCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 104808625 PWFGNOOUZSWGGV-RCRDTURJSA-N 388.305 4.407 0 40 GIAB O=C(c1cccc2c1OCCO2)N1CCS[C@H](c2ccccc2Cl)CC1 219043420 HSGMVCFDHCQMEN-SFHVURJKSA-N 389.904 4.432 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1 222814670 ZOUZUSYYECQKTL-UONOGXRCSA-N 382.352 4.287 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1ccncc1 223483820 ZZXSUBWLVOTKPB-IAGOWNOFSA-N 386.933 4.364 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1 224943703 PSLNFODJHWLBIB-QHCPKHFHSA-N 394.559 4.241 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224977916 KQNKZRARTQIPFG-GOSISDBHSA-N 375.468 4.488 0 40 GIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(C)C 225305208 YDUJZESPGUPXKS-UHFFFAOYSA-N 389.502 4.138 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225438630 LZVRWYDEPLDGFN-UHFFFAOYSA-N 382.813 4.250 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc(OC)c(C)c1 225813771 LLDBKRZDVRDFKF-LJQANCHMSA-N 383.488 4.363 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 225882686 MLDSLPDAZGSVKO-INIZCTEOSA-N 380.488 4.111 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)cc1 226355250 QRAZZWGGNUIXOM-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB CCOc1cc2c(cc1CN1[C@H]3CC[C@H]1c1cnc(C4CC4)nc1C3)O[C@H](C)C2 248330452 FVHYRUBZHZLUIS-IBZMOEQTSA-N 391.515 4.338 0 40 GIAB CCN(CC)Cc1cc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)ccc1OC 257230450 GCKQMCYDGAKJJH-KKSHJYNMSA-N 388.552 4.062 0 40 GIAB CC(=O)N[C@]1(C)C[C@H](c2cccc(Oc3ncccn3)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257267846 MIZFYMREHYYYPN-LBZJANNGSA-N 395.503 4.430 0 40 GIAB COc1ccccc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2 257341443 ZKIZYZQBOCAQNL-AUNLMLFCSA-N 390.527 4.052 0 40 GIAB CC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC1 408706876 GSESVPVKUGINHR-UHFFFAOYSA-N 381.314 4.109 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O)Nc1cccc(F)c1 409233048 CZUYRSOAIOIGII-KPKJPENVSA-N 396.852 4.216 0 40 GIAB COc1ccc(OC2CCN(C(=O)c3sc(C)nc3CC(C)C)CC2)cc1 531026749 KIVWEHFBPFCYKH-UHFFFAOYSA-N 388.533 4.342 0 40 GIAB CC(=O)Nc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1 585270117 FRDJSOSDSNHGAV-XMMPIXPASA-N 396.531 4.058 0 40 GIAB Cc1sc([C@H](C)NC(=O)N2CCO[C@@H]3C[C@H]32)nc1-c1ccc(Cl)cc1 644189126 FWSFAANCPZAPTN-COLVAYQJSA-N 377.897 4.016 0 40 GIAB O=C1NCCc2ccccc2[C@H](c2ccccc2)N1C1CCN(CC2CC2)CC1 1615530470 XNZCYGPCQUFETL-DEOSSOPVSA-N 389.543 4.218 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)nn1 1775965978 OCTVXDIJJZHVGJ-UHFFFAOYSA-N 386.565 4.399 0 40 GIAB Cc1ccc(CN2CCC(Nc3cccc(F)c3)(C(=O)NC(C)C)CC2)s1 2055745673 SSLCJXOAJQIFOZ-UHFFFAOYSA-N 389.540 4.167 0 40 GIAB Cc1cc(OCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)ccc1Cl 7824038 VVNBNCVNGWBPGT-UHFFFAOYSA-N 397.906 4.205 0 40 GIAB COc1cc(NC(=O)Cc2coc3cc(C)ccc23)ccc1N1CCCC1=O 11753101 HIJDLNMZPGBVJV-UHFFFAOYSA-N 378.428 4.058 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CCO[C@H](c4ccccc4)C3)c2c1C 29524599 ADTJRVBVQXRIGG-INIZCTEOSA-N 397.500 4.063 0 40 GIAB Cc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC2 1104461 HJHZAYNFNKVCRC-UHFFFAOYSA-N 377.469 4.445 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)c[nH]c1SCC(=O)NCc1ccccc1 2619123 YWQUQRAPTKKDND-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1nc(-c2ccccc2)cs1 32716545 WMAWJLQNGWTOGR-MRXNPFEDSA-N 381.482 4.252 0 40 GIAB CC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)s1 32776788 HNPXANITNQKXDG-UHFFFAOYSA-N 393.464 4.337 0 40 GIAB Cc1cccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1C 4857700 YAXYPODJGCOOBN-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)cc1 4965748 BHFJQQCBUWNNTK-UHFFFAOYSA-N 380.488 4.228 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 4976330 WMFXQPVLIMVJJP-UHFFFAOYSA-N 380.517 4.236 0 40 GIAB CCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCCC1 4985253 YFLJNOYJQHQFLK-UHFFFAOYSA-N 396.564 4.005 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)Nc1cc(F)ccc1F 6321220 JQSLGSJYHPVCCJ-UHFFFAOYSA-N 376.584 4.398 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2cccc(O)c2)cc1 6679047 ZWNJSFAIHDFWSJ-KUHUBIRLSA-N 379.485 4.358 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N[C@@H](C)c3ccccc3)cs2)cc1 32801502 FBMIIBIIZUKJJG-OQRWROFFSA-N 398.553 4.245 0 40 GIAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)cs2)c1 8114376 TVWNYEVYKMGBHG-UHFFFAOYSA-N 396.468 4.429 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2cccc(OC(C)C)c2)cc1 100763723 KCTBQQXIRGFLJW-SFTDATJTSA-N 381.516 4.497 0 40 GIAB Cc1noc2ncc(C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)cc12 32905824 FEFVXBLNPDRVJV-UHFFFAOYSA-N 376.343 4.121 0 40 GIAB COc1ccccc1[C@H]1C2=C(O)C[C@H](c3ccc(F)cc3)CC2=Nc2ncnn21 102674885 DZQNTUHMUPBCNG-SZNDQCEHSA-N 390.418 4.491 0 40 GIAB COc1ccc(OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)cc1 2789799 SISRVIAKUPQEDC-LBPRGKRZSA-N 380.473 4.051 0 40 GIAB CCOc1cc(CN[C@H](C)c2ccccc2)ccc1OCC(=O)NC(C)(C)C 8254439 XTLPRFGFNHAPNH-QGZVFWFLSA-N 384.520 4.230 0 40 GIAB COc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccc(F)cc1 22075317 ZUTINSSXCVPLAW-OAQYLSRUSA-N 381.447 4.237 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccccc2)n1 600221 IAMCBPKOWQPFGQ-UHFFFAOYSA-N 377.513 4.205 0 40 GIAB OCc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 664386 AHWAVYZJHSSVDG-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB CC(C)c1noc(CN2CCN(Cc3sc4ccccc4c3Cl)CC2)n1 22931143 KRJUIHIZNNGMGP-UHFFFAOYSA-N 390.940 4.379 0 40 GIAB O=C(COC(=O)Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 23514225 DLGNBCNVGYHTAM-UHFFFAOYSA-N 389.732 4.222 0 40 GIAB COC(=O)Nc1ccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1 84008115 YSJBRVMICHNKNK-UHFFFAOYSA-N 376.478 4.208 0 40 GIAB CN1C(=O)CC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1 20720635 CFEUXJMMNAUTEI-SJLPKXTDSA-N 376.378 4.254 0 40 GIAB C[C@](O)(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1388745 CFGDMRSUUDBIQF-INIZCTEOSA-N 393.719 4.469 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(N2CCCCCC2)nc1 29784220 QEJUBDHIWLZMOP-UHFFFAOYSA-N 393.516 4.157 0 40 GIAB CCOC(=O)c1c(NC(=S)NNc2ccccc2)sc2c1CCCC2 3251939 LDUPQURYYIMRTF-UHFFFAOYSA-N 375.519 4.117 0 40 GIAB C[C@H]1CCCC[C@@H]1N/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21 3276297 PTSJWDACVCTRIA-KZXBMHGKSA-N 395.890 4.431 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccccc1C 175346700 OYYVWPWIJCTSCL-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1 20143915 IXXMWTVXHJWJPU-UHFFFAOYSA-N 381.428 4.027 0 40 GIAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(-n4cccn4)cc3)o2)c(C)c1Cl 28240384 MLSXRRHOBVLDKA-UHFFFAOYSA-N 395.850 4.233 0 40 GIAB CCC[C@@]1(C(F)(F)F)CCCN1C(=O)c1cc(S(C)(=O)=O)ccc1Cl 89949940 GWDVITWBLRYSCM-HNNXBMFYSA-N 397.846 4.081 0 40 GIAB CSc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c1 57526861 CADCWJVUUHBTMZ-UHFFFAOYSA-N 399.903 4.233 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccc(Cl)cc2)o1 3287807 LHTCOAHSVGGAQR-UHFFFAOYSA-N 398.831 4.415 0 40 GIAB CCCCCc1c(O)nc(SCCN(CC)CC)n(-c2ccccc2)c1=O 20082239 KEADAPGGASCNNH-UHFFFAOYSA-N 389.565 4.105 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc(-c2ccccn2)cs1 12640007 ZPERMFZWGANQPD-LJQANCHMSA-N 390.468 4.108 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccncc2)c1 58343768 IXRADJCYNGXPJA-OXJNMPFZSA-N 396.491 4.051 0 40 GIAB O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1Cl 2372860 WMCQVSMCBRXELG-UHFFFAOYSA-N 398.890 4.203 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C)c1ccc2ccccc2c1 11152157 OFWIJVPRRDOOKW-AWEZNQCLSA-N 392.484 4.198 0 40 GIAB COc1cccc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)c1 2410057 DLAFXCPJUQUROJ-UHFFFAOYSA-N 379.441 4.424 0 40 GIAB CC(C)c1noc(CN2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)n1 12762640 CIRJHVSNJRPULH-HNNXBMFYSA-N 383.492 4.353 0 40 GIAB CN1CCCN(C(=O)c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc21 12785015 VPVAGHFSLVILSD-UHFFFAOYSA-N 387.270 4.423 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(Cc2ccccc2F)CC1 17844722 ZCPDZGDHNVYDJD-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB COc1ccccc1C[C@H]1CCCN1C(=O)c1cc(-c2csc(C)n2)c[nH]1 70010265 ORMJNWQTBHZODK-QGZVFWFLSA-N 381.501 4.303 0 40 GIAB CC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F 12971457 MEPWCBPRSWMEAT-UHFFFAOYSA-N 391.324 4.485 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2ccc3c(c2)CCC3)N2CCCCC2)cc1 8341312 CWPNMTXDQHWZGR-DEOSSOPVSA-N 392.543 4.070 0 40 GIAB CC(C)c1ccc(N(C(=O)c2cccc(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc1 5081446 QLXHIEPJJDAFBL-IBGZPJMESA-N 389.904 4.421 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1 65518438 NELDVOKYOLVXIQ-GQCTYLIASA-N 383.398 4.367 0 40 GIAB Cc1ccc([C@H](NC(=O)CN2CCn3cccc3[C@@H]2C)c2cccs2)cc1 14188191 YJRALADSPVUEEG-JTSKRJEESA-N 379.529 4.140 0 40 GIAB COc1cccc(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)c1 5451875 OHBZXGFDGUHLMJ-UHFFFAOYSA-N 395.459 4.043 0 40 GIAB O=c1cc(CSc2nnc(Nc3ccccc3)s2)c2ccc(O)cc2o1 6559798 WJMUUDYDATVORH-UHFFFAOYSA-N 383.454 4.386 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(COc2ccccc2)cc1 6580960 WYNLVKWXDXUKQH-QFIPXVFZSA-N 390.483 4.426 0 40 GIAB Cc1ccc(Nc2nc(CSc3nnnn3-c3ccc(O)cc3)cs2)cc1 6534147 UIVLJSSOQHUVMO-UHFFFAOYSA-N 396.501 4.169 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(CN2CCOCC2)c1 20110193 PSBHPEZOIRUAID-UHFFFAOYSA-N 398.812 4.443 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 6657714 LSBVDJMWUBXIEJ-KRWDZBQOSA-N 384.483 4.457 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)c2ncnn21 4732833 ZXWFFEYSMIBHCP-WOJBJXKFSA-N 388.471 4.073 0 40 GIAB Cc1ccc(C)c(NC(=O)C[C@H](Cc2ccc(Br)cc2)C(=O)O)c1 5682060 CLKXAEDIRGKHKE-HNNXBMFYSA-N 390.277 4.338 0 40 GIAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc2c(c1)OCCO2 20140767 DROMGWGNSZUWHM-UHFFFAOYSA-N 385.803 4.116 0 40 GIAB CN(C)c1cccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)c1 6831997 KZAQLSWNNWBXTK-UHFFFAOYSA-N 388.493 4.288 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C)c2C)nc2cc(C)[nH]c2c1=O 67239105 SFCVRMMPLMPZAS-CQSZACIVSA-N 398.532 4.352 0 40 GIAB COc1ccc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1F 7435889 VMQOPRUWVPPVMC-UHFFFAOYSA-N 383.448 4.267 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 7688253 WMICLKTWWAJXQD-AWEZNQCLSA-N 396.468 4.296 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1 7737022 IWZNIJSPOUHHEM-UHFFFAOYSA-N 378.476 4.275 0 40 GIAB C[C@H](SCCCOc1ccccc1)c1nc(N)nc(Nc2ccccc2)n1 9322822 ZZEIYNAXUOZPHT-HNNXBMFYSA-N 381.505 4.461 0 40 GIAB CN(CC(F)(F)F)C(=O)Nc1cccc(C[S@](=O)Cc2ccccc2)c1 97164709 RJOKAAFHTUVFJT-SANMLTNESA-N 384.423 4.162 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)(C)C)cc3O)oc2c1 408628446 UAKGLMFMHUCHBT-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21 552960689 ZORFIEQPKUJYFX-YFVAEKQCSA-N 376.431 4.488 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc(OC)c1OC 2462875 JWITUARGFWSSFW-QFIPXVFZSA-N 390.439 4.484 0 40 GIAB biogenic COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 30847273 RUSPJHMOSLLXQV-CQSZACIVSA-N 386.517 4.343 0 40 GIAB Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2F)cc1 35311798 QWOGWSXZNYHRMU-YQQQUEKLSA-N 395.478 4.482 0 40 GIAB O=C(NC[C@H](CO)Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1 1562168820 KCFZEYAVNOBHKK-CYBMUJFWSA-N 386.801 4.332 0 40 GIAB CCOc1ccc(NC(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1 70932494 PVTIVPJRXPIKCG-UHFFFAOYSA-N 394.475 4.265 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225184845 XMIWRXRRACGNKF-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB CC(C)Oc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 223705832 NWTXGMVJLMTXDJ-UHFFFAOYSA-N 389.517 4.056 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223001749 CMMWIZFZFYPYCC-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3Br)ccc2c1 223687051 SGUCJXWZGQQBAT-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCCc2cccc(Br)c2)C1 89212702 CSHJYYSHANKJGI-MRXNPFEDSA-N 397.357 4.228 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224158835 LJVYWWVRZICDTH-NRFANRHFSA-N 385.504 4.345 0 40 GIAB O=C(NC[C@H]1CCCN2CCCC[C@H]12)c1ccc2[nH]c3c(c2c1)CCCCC3 96343633 KBACKDWBFWWHPL-WZONZLPQSA-N 379.548 4.431 0 40 GIAB Cc1cnc(CNC(=O)c2cc(-c3csc(C(C)C)n3)n3ccccc23)cn1 96154831 RTYMTSLMJRVVTL-UHFFFAOYSA-N 391.500 4.215 0 40 GIAB Cc1ccc([C@@H](NC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccncc2)cc1C 248138204 DIRUPANSSLJJNG-MRLWXVFSSA-N 390.527 4.235 0 40 GIAB O=C(c1ncccc1O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257294736 QVMKHNFYUARPNA-HNNXBMFYSA-N 397.862 4.039 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCN3C(=O)c3cccc(F)c3)o2)c1 257229400 FXYNKJCSRBZNST-HXUWFJFHSA-N 380.419 4.390 0 40 GIAB CCN(Cc1ccncc1)C(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1ccccc1Cl 257327600 XCAFZPUSDRMJJM-NQIIRXRSSA-N 399.922 4.083 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@H](OCc4ccccn4)CS3)C2)oc2ccccc12 575405076 ROGQRLUCDXNROL-KRWDZBQOSA-N 394.496 4.053 0 40 GIAB O=C(Cc1cccc(O)c1)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2)CC1 585100318 BEIYUMVIQIKXQC-DEOSSOPVSA-N 396.506 4.121 0 40 GIAB O=C(Cc1cscn1)NC1(c2noc(CC3CCCC3)n2)CCCCCC1 585107746 FFDXUUQWCNYRAC-UHFFFAOYSA-N 388.537 4.167 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(I)cc1 17155750 OEJDDDRBTBCMRH-CYBMUJFWSA-N 379.241 4.042 0 40 GIAB CCc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 5027301 IHOVPEPEKWLFGX-UHFFFAOYSA-N 389.484 4.109 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 15992667 DBHHGZVGBIWPJR-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3cccc(C)c3)cc2s1 17078310 ZUEGRZVPEGIQEA-UHFFFAOYSA-N 383.473 4.361 0 40 GIAB Cc1cccc(CN(CCc2ccccc2)C(=O)c2cn3cccc(C)c3n2)n1 19718848 JQBUTCACXQZQIG-UHFFFAOYSA-N 384.483 4.231 0 40 GIAB COc1cc2c(cc1-c1cncn1C[C@@H](C)n1nc(C)c(C)c1C)OCCCO2 19719952 GKPACFNEPULZRR-CQSZACIVSA-N 396.491 4.103 0 40 GIAB O=C(OCC(=O)c1ccc(Br)s1)c1cccc(OC(F)F)c1 6078985 RVCADBAIIGMETG-UHFFFAOYSA-N 391.189 4.152 0 40 GIAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccc(F)c1 4036361 QBKPKVRLYKNTSZ-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1OC 4087718 SKMOABSZSJIDEO-YRNVUSSQSA-N 381.457 4.183 0 40 GIAB CCCCn1c(=O)c2oc3ccccc3c2n(Cc2cc(C)ccc2C)c1=O 4316116 HQOXRAHVFQTEHE-UHFFFAOYSA-N 376.456 4.375 0 40 GIAB COCCn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 5266426 ROEGEZVRVSJAFN-UHFFFAOYSA-N 376.460 4.133 0 40 GIAB CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 8959438 PZBFBXPIUSDNBP-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB CCn1cc(C(=O)Nc2cc(C)ccc2C)c2nn(-c3ccccc3)c(=O)c-2c1 9661460 NJGCRPUOKBAPPZ-UHFFFAOYSA-N 386.455 4.028 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cc(-c2cccs2)on1 12235816 JWEGZSLKWVUEBH-UHFFFAOYSA-N 383.256 4.405 0 40 GIAB Cc1cccc(OC[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 1775970396 LHRYKYCAYDQTQS-SFHVURJKSA-N 377.488 4.122 0 40 GIAB Cc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(OC(C)C)cc4)no3)n2)cc1 33300371 ZCXFSPUNHBDTSX-UHFFFAOYSA-N 388.427 4.045 0 40 GIAB CC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1cccc(Cl)c1Cl 13572098 KYUVMSYXWUBPRR-JTQLQIEISA-N 382.276 4.169 0 40 GIAB Cc1noc2nc(-c3cccs3)cc(C(=O)NC[C@H]3Cc4ccccc43)c12 40148956 VFPUZBYNNSUINC-CQSZACIVSA-N 375.453 4.329 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccnc(-n2ccnc2)c1 40152612 MRPGLEICEBOHMT-GFCCVEGCSA-N 375.259 4.407 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc2ccccc2c1 31403794 CXFRJZMRSZVGBV-KXBFYZLASA-N 378.497 4.383 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1nc(Cl)ccc1Cl 31492923 SNCXPKKOLFQDEN-UHFFFAOYSA-N 389.286 4.463 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1ccc(C(=O)Nc2ccc(F)c(F)c2)nc1 671066 IFDDLDHPBULXKN-UHFFFAOYSA-N 389.308 4.143 0 40 GIAB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4cccc(C)c4C)nnc3c2c1 877603 SODSOXCWFUMRGA-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc(F)cc3)n21 882904 CDKPZDCRXOEXDN-UHFFFAOYSA-N 382.464 4.106 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccc1F 2212740 YQGWOSVUXXFSMH-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nnc(-c3ccccc3)n12 2369479 OHBHDFHXVJFWLD-HKWRFOASSA-N 397.459 4.158 0 40 GIAB CCSc1nnc(NC(=O)COc2ccccc2Cc2ccccc2)s1 2664574 MUTXJQCZNDYSKF-UHFFFAOYSA-N 385.514 4.258 0 40 GIAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(Cl)cc2)cc1 3258122 UDVQENLXORFJHN-WMZOPIPTSA-N 384.892 4.190 0 40 GIAB Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3260853 MCHRSOYTQMLIPO-UHFFFAOYSA-N 399.299 4.361 0 40 GIAB aggregator O=C(OCc1c(F)cccc1Cl)c1ccc(I)cc1 3278554 JZUTYISKQQCREM-UHFFFAOYSA-N 390.579 4.441 0 40 GIAB CSc1ccc(C=C(C(=O)NCCC(C)C)C(=O)NCCC(C)C)cc1 3320439 ZZTYQEIIASRNQO-UHFFFAOYSA-N 376.566 4.117 0 40 GIAB COc1ccc(CN(C)C(=O)COc2ccccc2-c2ccccc2)cc1OC 3415343 KXFOSKSVLJUSPJ-UHFFFAOYSA-N 391.467 4.408 0 40 GIAB Cc1nc2ccccc2nc1CSc1nnc(-c2ccc3c(c2)OCO3)o1 3449856 IJVKNBSUBIUKKM-UHFFFAOYSA-N 378.413 4.009 0 40 GIAB COc1ccc(-c2cnc(SCCNC(=O)CCCc3ccccc3)[nH]2)cc1 4315485 VCLKOYBPUJFOOH-UHFFFAOYSA-N 395.528 4.317 0 40 GIAB Cc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2)ccc1Cl 4341480 XYRPSYMTMVPWHJ-HNNXBMFYSA-N 375.852 4.378 0 40 GIAB Cc1cccc(C[C@@H](CC(=O)O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 4581067 SAJAGBCAFKVXTR-AWEZNQCLSA-N 381.350 4.166 0 40 GIAB O=C(NCCc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1 4697033 HCNINQYMBZKYOL-HMMYKYKNSA-N 394.858 4.063 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 4703066 RPHRDMATLVKCER-NSHDSACASA-N 393.668 4.094 0 40 GIAB CCOc1ccc(NC(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccco2)cc1 4888021 DKEHDHZBWVQWMT-YQQQUEKLSA-N 383.492 4.386 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1C(=O)NCc1ccco1 4988571 DGVWFXWEAYESGO-IBGZPJMESA-N 396.418 4.145 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(C)cc1 5498959 LYAKOAUDXFLDLG-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)NC2CCCCC2)cc1 6190201 FFCRQRGTRULEAG-QNGOZBTKSA-N 380.463 4.354 0 40 GIAB CCCCn1nc(C(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O 6323756 IGLSSCQIGBVNAC-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(F)cc1 6549961 PDPJKJCQQJNSNX-UHFFFAOYSA-N 390.370 4.429 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 6786606 FGOSIQUSKNPBDF-UHFFFAOYSA-N 387.391 4.464 0 40 GIAB NC(=O)c1c(NC(=O)COc2ccc(C3CCCCC3)cc2)sc2c1CCC2 6883116 IULHLBKWURDJIF-UHFFFAOYSA-N 398.528 4.401 0 40 GIAB Cc1ccc2c(COC(=O)c3nc(-c4ccccc4)oc3C)cc(=O)oc2c1 7007516 UJDZYNTZZBJEQO-UHFFFAOYSA-N 375.380 4.422 0 40 GIAB COc1ccc(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 7015800 HZUKPLINGYRBEL-UHFFFAOYSA-N 396.493 4.386 0 40 GIAB CCc1nnc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)s1 7346735 QYWILXHWNZSZMV-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)c1 7508844 KADJZFKGYAYTQX-UHFFFAOYSA-N 398.466 4.267 0 40 GIAB CC(C)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)c1 8116639 AKRVZRTXEXOEFM-UHFFFAOYSA-N 396.512 4.270 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 8186373 MNKYLEXLJHOLFM-IRXDYDNUSA-N 396.487 4.116 0 40 GIAB Cc1nc(NC(=O)CSc2nnc(-c3ccccc3)n2C(C)C)sc1C 8388895 IEQXOGRDUTWTET-UHFFFAOYSA-N 387.534 4.330 0 40 GIAB Cc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1N1CCCC1=O 8704675 VAJONFKHLXMMAK-UHFFFAOYSA-N 376.378 4.322 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3cccc(C)c3)n2)cc1OC 8743189 XEUPWFSSCWXNLG-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB CC1(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc2NC1=O 8959199 LJWNVAYVTBQVCX-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB O=C(Cc1cccs1)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2 9038403 ALXCEKMJDVFOGO-UHFFFAOYSA-N 376.481 4.128 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)ccc21 9687278 MVYMDYPXDRJMDI-UHFFFAOYSA-N 383.864 4.480 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCc1ccccc1OC(F)F 10114982 VNESXGCAEDSTAS-UHFFFAOYSA-N 380.441 4.332 0 40 GIAB O=C(Nc1cccc2ccccc12)N1CCN(C(=O)c2ccccc2Cl)CC1 11004629 GHIYEBZMFLZCNS-UHFFFAOYSA-N 393.874 4.483 0 40 GIAB O=C(CCc1ccco1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12761046 RJGKXINXTNACRC-UHFFFAOYSA-N 385.467 4.440 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)cc(OC)c1 12784210 UFJAVMJHMUKMSA-CLNPQZTCSA-N 397.471 4.098 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1 12983999 GPYHEVSIJQSSTG-UHFFFAOYSA-N 396.849 4.231 0 40 GIAB CCCNc1c(NC(=O)c2ccc(Br)o2)c(=O)oc2ccccc12 13365203 XTBVWEFASKITRP-UHFFFAOYSA-N 391.221 4.223 0 40 GIAB O=c1[nH]c(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12 13598128 MZTBDBIOXZFHSM-UHFFFAOYSA-N 394.403 4.239 0 40 GIAB Oc1cc(CSc2nc3ccccc3s2)nn1-c1nc2ccccc2[nH]1 13639493 QJLJFVYICYQYFE-UHFFFAOYSA-N 379.470 4.356 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)NCCc3ccc(OC)cc3)s2)ccn1 13688359 NMPFMYRFWMLODI-UHFFFAOYSA-N 395.528 4.447 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1F)c1ccccc1 13856330 FQIPBBJUYBNYPT-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C(Cn1cc(Br)ccc1=O)Nc1ccccc1Oc1ccccc1 14246554 CPWJJIDFJDWFCN-UHFFFAOYSA-N 399.244 4.042 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@H](C)CCc1ccccc1 14737858 NVMUCTCXMFGBIX-CABCVRRESA-N 376.294 4.354 0 40 GIAB O=C(CCc1ncc(-c2ccccc2F)o1)Oc1ccc(-c2nnco2)cc1 14775649 QQTNGSCNJARUIE-UHFFFAOYSA-N 379.347 4.069 0 40 GIAB CN(CC(=O)N1CCC(c2ccccc2)=N1)C(c1ccccc1)c1ccccc1 15292782 BWXXAWXSZRNZFN-UHFFFAOYSA-N 383.495 4.344 0 40 GIAB COc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C)c(C)o1 16991660 NZDPLQFWYXSLBU-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1Cl 17079014 ZPNUGMLUPRNVIZ-UHFFFAOYSA-N 386.860 4.334 0 40 GIAB N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 19330738 HIZKGMWQBGFEAP-CQSZACIVSA-N 385.393 4.117 0 40 GIAB C[C@H]1C[C@H]1C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19462792 DICOWUPBXIEKSO-DRPJVOAASA-N 394.510 4.066 0 40 GIAB CCN(CC)[C@@H](C(=O)N1CCC[C@H](c2cc3cccnc3[nH]2)C1)c1ccccc1 19526308 GRPBCSADALTMPN-RBBKRZOGSA-N 390.531 4.352 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)CC1CCCCC1 19570924 ULIPGGVCPOKGDS-HXUWFJFHSA-N 381.520 4.404 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)C1 19580464 XCGYQVMOZNWUAQ-AREMUKBSSA-N 399.538 4.272 0 40 GIAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CC(=O)Nc2ccccc21 22064554 YCWITIDRVCPDHX-UHFFFAOYSA-N 383.860 4.371 0 40 GIAB CCCc1nc2ccccc2c(C(=O)OCC(=O)N(C)Cc2ccco2)c1CC 22706435 BJZMFLIBZHRLIV-UHFFFAOYSA-N 394.471 4.158 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)CSc2nc(C)cc(C)n2)cc1 24392370 NFSOQVZBSHIART-IBGZPJMESA-N 385.533 4.338 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)c(C)c1 24455260 DLBGDBFCESNQIS-UHFFFAOYSA-N 393.483 4.086 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2cccc(Br)c2)cc1 27384423 WXZIYTXCEPRQAN-GOSISDBHSA-N 390.277 4.200 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccc(Br)cc2)cc1C 27664360 PBHLIPZQNGZJBJ-UHFFFAOYSA-N 388.221 4.068 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)C1 27973165 WEPXREWSKBQLNU-OKILXGFUSA-N 381.398 4.057 0 40 GIAB Cc1sc2c(c1C)c1nc(-c3ccco3)nn1c(=O)n2CCc1ccccc1 32069524 XEOBYUHRWBYXTB-UHFFFAOYSA-N 390.468 4.225 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3ccccc3F)no2)cc1 32623647 QCVSXAIAGPJJOT-CYBMUJFWSA-N 385.395 4.071 0 40 GIAB COc1cc(NC(=O)CN(C)[C@@H](C)c2cc3ccccc3o2)cc(OC)c1OC 32754469 GJEGLQLMYDGBHF-AWEZNQCLSA-N 398.459 4.090 0 40 GIAB O=C(c1cccc(OCc2cccs2)c1)N1CCN(c2ccc(F)cc2)CC1 32914140 RIALQGCGHZQWTE-UHFFFAOYSA-N 396.487 4.429 0 40 GIAB Cc1cccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n1 40072316 JBFFAQLYEXQTQY-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CC(=O)N(CC4CC4)C3)ccc21 40073409 XTAULDAMLRQGKU-INIZCTEOSA-N 375.472 4.011 0 40 GIAB C[C@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(OC(F)(F)F)cc1 40087287 FEGLLSFPBYNVGT-ZDUSSCGKSA-N 375.350 4.262 0 40 GIAB O=C(Nc1cccc(OCCn2ccnc2)c1)c1ccc(Br)s1 42707039 MMVJJEBCGZVASG-UHFFFAOYSA-N 392.278 4.038 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)C2CCN(Cc3ccccc3)CC2)c1 44916126 ZMWKMPZRFZKYKE-UHFFFAOYSA-N 394.559 4.435 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cc(C2CC2)nn1C(C)(C)C 47793932 VQGHARJTDBTDBW-UHFFFAOYSA-N 377.435 4.389 0 40 GIAB CCc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)cc1 51315138 KWZRJNHPZHNURD-UHFFFAOYSA-N 387.233 4.419 0 40 GIAB CCCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CC)c2ccc(Br)cc2)C1 54798774 HQJDFHNTICOFAU-WBVHZDCISA-N 395.341 4.055 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)n[nH]2)c(OC)c1 57413029 ZRZWCDGSYQLRJD-UHFFFAOYSA-N 391.349 4.365 0 40 GIAB CCOc1cc(CNCC(=O)N(C)C)ccc1OCc1ccc(C(C)(C)C)cc1 58169383 AFMGBORCASAUDP-UHFFFAOYSA-N 398.547 4.140 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)c3coc(Br)c3)cc2)C1 58949417 PAUNOIYPURAIQP-CQSZACIVSA-N 391.309 4.204 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cn(CCC(C)C)c(=O)c3ccccc23)c1 71284665 RJKDENNCPQFUOF-UHFFFAOYSA-N 391.471 4.258 0 40 GIAB Cc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 71768884 CTKLUNGMGVHMDT-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 71862813 NRFXKYDCTPRCON-MRXNPFEDSA-N 392.415 4.224 0 40 GIAB CN(C)C(=O)CN1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72349514 DFHYGJSAMZIJFJ-MRXNPFEDSA-N 391.437 4.035 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N(C)Cc1cc(Cl)cn1C 79097700 ADYOKAAYLWTMQC-UHFFFAOYSA-N 395.265 4.237 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)C(=O)Nc1ccc2ncccc2c1)c1ccccc1 84169692 GGWCBUPJYXVTCA-HXUWFJFHSA-N 375.472 4.467 0 40 GIAB O=C(c1cccc(OC(F)F)c1)N1CCCCC[C@@H]1C[C@@H](O)c1ccco1 84374528 KRYFPNORPILUEL-NVXWUHKLSA-N 379.403 4.390 0 40 GIAB Cn1c(=S)n(C[C@@H](O)COCc2ccccc2F)c2cc(Cl)ccc21 95353021 UJUBWHCUOVXVSZ-CQSZACIVSA-N 380.872 4.079 0 40 GIAB O=C(NCc1nn(C2CCCC2)c2c1CCCC2)c1cc(-c2ccco2)on1 96099223 WHMSLBBQVYNQCQ-UHFFFAOYSA-N 380.448 4.055 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1nc(-c2ccc(N3CCCCCC3)nc2)no1 98086536 APISABAICKIMCN-UHFFFAOYSA-N 395.438 4.212 0 40 GIAB C[C@]12CC[C@@H](C[C@@H]1C(=O)NC1CCCCCC1)[C@]1(C2)NC(=O)c2ccccc2N1 100117181 FPXHHXMDWZMCJP-FQWSXGTCSA-N 395.547 4.204 0 40 GIAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccccc1F 107930504 ASPGVMBIJVMXGE-UHFFFAOYSA-N 377.872 4.206 0 40 GIAB C[C@@H](Cc1csc2ccccc12)NC(=O)c1cncc(Br)c1 209262817 ZXSHCSWROUKAPD-NSHDSACASA-N 375.291 4.420 0 40 GIAB CCc1ccc(S(=O)(=O)N2CCS[C@@H](c3ccccc3F)CC2)s1 219152815 KTUDTBJRJIJSSS-MRXNPFEDSA-N 385.551 4.319 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219566435 ZVEFAMIYBUYUJR-ZWKOTPCHSA-N 399.487 4.280 0 40 GIAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CCc3ccc(F)cc3)n2)cc1 222745013 IBOLVHRFVKBOEE-UHFFFAOYSA-N 381.451 4.422 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 222968656 FABOHCYGPKCNSC-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)C 223302443 NUKJANPDHNIXHN-JOCHJYFZSA-N 394.515 4.500 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccccc3Cl)ccc21 225103134 DUPUFRUKLPPKJI-NSHDSACASA-N 376.865 4.142 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccnc2)nc1 225764849 NCECSZNIKVQWFW-UHFFFAOYSA-N 385.389 4.411 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2ccc(-c3nccc(C)n3)cc2)C2CC2)cn1 528983331 USZQPYFBWICJME-HXUWFJFHSA-N 389.459 4.128 0 40 GIAB O=C(c1cncc(C(F)(F)F)c1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 568503551 MGTKPSYOPIBYSF-UHFFFAOYSA-N 388.393 4.072 0 40 GIAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccccn2)cs1)c1ccc(F)cc1 585295238 REIBEGHDROPCLP-SFHVURJKSA-N 382.464 4.267 0 40 GIAB Cc1[nH]c2ccccc2c(=NC(=O)C[C@H](n2cccn2)C(F)(F)F)c1C(C)C 622849557 HZNDGUMUAYBTBQ-INIZCTEOSA-N 390.409 4.417 0 40 GIAB COc1ccc(CNC(=O)c2cc3cc(C(C)(C)C)ccc3[nH]2)c(OC)c1OC 1543506477 MFROQTAMCSBLGR-UHFFFAOYSA-N 396.487 4.421 0 40 GIAB CC(=O)N1CCC[C@@]1(Cc1ccccc1-c1ccccc1)C(=O)NC1(C)CCC1 2037834557 PURYPESXCQLBED-RUZDIDTESA-N 390.527 4.336 0 40 GIAB Cc1nccc(N2CCN(C)CC2)c1Oc1ncc(C(F)(F)F)cc1Cl 1401429 FJMACWQDKRIOGF-UHFFFAOYSA-N 386.805 4.001 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1511607 GKEYPNHMDFNUJP-QGZVFWFLSA-N 388.508 4.178 0 40 GIAB Cc1c[nH]c2cccc(OC[C@@H](CNC(C)(C)C)OC(=O)c3ccccc3)c12 1898475 YMEKUWLYUSAUHI-GOSISDBHSA-N 380.488 4.469 0 40 GIAB O=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)NC1CC1 3247780 IWTPCFZSUJBQSE-UHFFFAOYSA-N 398.513 4.445 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 3249955 NFXNAUOQOYVYHC-PMDBQALLSA-N 381.325 4.428 0 40 GIAB CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3409579 KUESHUJAMOUDLG-OAHLLOKOSA-N 398.507 4.470 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c1 3485959 WJMRXHZBBWSEQJ-UHFFFAOYSA-N 383.498 4.113 0 40 GIAB O=C(c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1)N1CCOCC1 4053996 KDGXQHFCILYIAG-UHFFFAOYSA-N 392.402 4.455 0 40 GIAB O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCOCC1 4150576 QHAQFOIXFHDOMH-CWMDWYMSSA-N 388.511 4.456 0 40 GIAB COc1cccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)SCC3)c1 4358918 BLKFVGPQGZZVQQ-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCN(c2nc3c(F)cccc3s2)CC1 4583519 ZZTSOTSAEFBGOH-UHFFFAOYSA-N 398.488 4.008 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1 4704064 ADMDMWXBSMKDRQ-GOEBONIOSA-N 396.871 4.366 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(C)cc1C 4715608 YGNHTSAXANXPDW-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB O=C(Nc1cccc2ccccc12)C1CCN(C(=O)NCc2ccccc2)CC1 4965507 XJAHUNZMUTVNQS-UHFFFAOYSA-N 387.483 4.400 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)c1 5149490 UIFBKKNBRCBPGG-HXUWFJFHSA-N 387.391 4.140 0 40 GIAB COc1ccc2c(COC(=O)c3c(-c4ccccc4)noc3C)cc(=O)oc2c1 5244186 AYMJDDPRTJDGEP-UHFFFAOYSA-N 391.379 4.122 0 40 GIAB CCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2ccccc2c1=O 5282127 WNAQCZCQDCYDAQ-CYBMUJFWSA-N 378.457 4.320 0 40 GIAB COc1ccccc1[C@@H]1c2cc3c(cc2O[C@@](C)(N2CCCC2)[C@@H]1C)OCO3 5765755 FAZGJJUOWJTADB-DURYTUKUSA-N 381.472 4.396 0 40 GIAB COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1OC 6406508 DRINDMGSCCKLMG-JQVXPOPVSA-N 380.440 4.020 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2cc(C)ccc2C)c(C)c1 6434235 ODOZXRBGZNCTAX-UHFFFAOYSA-N 394.515 4.289 0 40 GIAB Cc1ccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)cc1C 6613861 QIJSSEYSMJVDFH-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB COc1ccc(NC(=O)c2cccc(Br)c2)cc1Br 6846950 YQYVGDWMFMVFIJ-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(O)c(Cl)c1 6993537 BUBAKLGOLRUNOZ-UHFFFAOYSA-N 384.657 4.089 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(/C=C2\C(=O)N(C)c3ccccc32)cs1 7007424 ZPGIYNGFKZVEKK-PDGQHHTCSA-N 375.453 4.345 0 40 GIAB COc1ccccc1-c1noc(COC(=O)c2ccccc2C(F)(F)F)n1 7169987 ZBGINTCALRAYBA-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB Cc1ccc(C)c(-n2ccnc2S[C@@H](C)C(=O)NCc2ccc(F)cc2)c1 7178139 FGVJGZXFSPYPLI-INIZCTEOSA-N 383.492 4.425 0 40 GIAB COc1cc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c(OC)c1 7603070 SXAGLFAQQVVHHZ-YVLHZVERSA-N 387.413 4.071 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1c(Cl)cccc1Cl 7645248 PSBRPWCNMXAFPS-UHFFFAOYSA-N 380.271 4.356 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CNc1ccccc1C(=O)Nc1ccccc1 7977981 NKZYNIQPOQHCKN-QGZVFWFLSA-N 385.467 4.329 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccccc1 7988499 TUGKIKQCZNTMFZ-IBGZPJMESA-N 393.512 4.033 0 40 GIAB CCc1ccc(NC(=O)Cn2nc(COc3ccc(C)cc3)oc2=S)cc1 8086204 JYEJQOOFFSZPGL-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB C[C@H](NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1 8190227 GFWMBLUHDRYRBG-INIZCTEOSA-N 392.430 4.334 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4C[C@@H]3C)n2)cc1 8201533 USENTYGWYBECOD-AWEZNQCLSA-N 378.501 4.104 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccc2ccccc2c1 8388203 IGWVDJWSQGSQJW-UHFFFAOYSA-N 385.467 4.338 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1n[nH]c(=O)n1C1CC1)c1ccccc1 8503806 DBBYTCWFVYWCLT-LJQANCHMSA-N 390.468 4.104 0 40 GIAB COc1ccc([C@H](CNC(=O)COc2cc(C)cc(C)c2)N2CCCCC2)cc1 8613315 WWNKHHINVBSDIR-QHCPKHFHSA-N 396.531 4.034 0 40 GIAB C[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ccc(F)cc1 8924566 DYFOYBCAFCJDOC-NEPJUHHUSA-N 383.341 4.267 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)s1 9723921 URZGJXXQKXIGCH-INIZCTEOSA-N 385.485 4.154 0 40 GIAB COc1cc(Cl)c(C)cc1-n1ccnc(NC[C@H](C)c2ccccc2)c1=O 10273239 ADCHIYYDFIZEJK-HNNXBMFYSA-N 383.879 4.419 0 40 GIAB NC(=O)Nc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1 10381703 KXDCEQUMNKFYMQ-UHFFFAOYSA-N 379.391 4.039 0 40 GIAB CC(=O)Nc1ccc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl 10944481 YMVCYHFHJOPLBB-SECBINFHSA-N 390.896 4.386 0 40 GIAB O=C(CCS[C@H]1CCc2ccccc2N=C1O)Nc1ccc2c(c1)OCCO2 11865928 HOUWBUDQWKYQJK-IBGZPJMESA-N 398.484 4.123 0 40 GIAB COc1ccc(CN(Cc2[nH]c3ccccc3c2Cl)C[C@@H](C)O)cc1OC 12185566 YVJGWTZAKJHIND-CQSZACIVSA-N 388.895 4.222 0 40 GIAB C[C@H]1C[C@H]1C(=O)NCc1ccc(-c2nc(C3CC3)ncc2-c2ccccn2)cc1 12221990 ILYIFSYCOMJADB-HNAYVOBHSA-N 384.483 4.355 0 40 GIAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)CC 12391031 HVVNVTDOWBYPPX-UHFFFAOYSA-N 392.521 4.095 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)C1 12763066 VURFLOLBLXTNDJ-OKILXGFUSA-N 393.940 4.292 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1 12793836 SLMSJWSAAQTWLJ-UZLBHIALSA-N 388.939 4.373 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1-c1csc(CC(=O)Nc2ccc(C)cc2)n1 12815697 KHFDRFZCKQKKAD-UHFFFAOYSA-N 397.500 4.421 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCc1cccc(F)c1 12903023 LCRDMJHNHQIJNQ-UHFFFAOYSA-N 385.870 4.313 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 12904209 AMQBNUXOFOLGAQ-UHFFFAOYSA-N 386.858 4.044 0 40 GIAB Cc1ccc([C@@]2(C)NC(=O)N(Cc3ncc(-c4ccc(Cl)cc4)o3)C2=O)cc1 12940624 HMABIDQTPZOFEN-OAQYLSRUSA-N 395.846 4.271 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2ccccc12 13685389 QIVJRDRNBBOMTI-INIZCTEOSA-N 376.456 4.384 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1 15600229 VHKOGKIKRIEKHE-URPWPPKMSA-N 385.847 4.454 0 40 GIAB COc1cc(NC(=O)CN(C)C(c2ccccc2)c2ccccc2)cc(OC)c1 16513918 MDKVKUCITZMOMF-UHFFFAOYSA-N 390.483 4.364 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](N3CCC(CCCc4ccccc4)CC3)C2=O)cc1 18220197 HNWXBSYLTKXPJH-QHCPKHFHSA-N 390.527 4.362 0 40 GIAB COc1ccc(CN2CCCC[C@H]2c2n[nH]cc2-c2cc(C)no2)c(OC)c1 19120923 QGYXYODTHHMKBX-SFHVURJKSA-N 382.464 4.118 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)c2ccccc2F)on1 19121947 GPLFZLWGFWXYGT-GOSISDBHSA-N 380.423 4.255 0 40 GIAB Cc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)C4CCC4)C3)cc2)cc1 19212342 SVEZANUNDCYHDB-RUZDIDTESA-N 390.527 4.099 0 40 GIAB COCC(=O)N1CCc2sccc2[C@H]1c1ccc(NCc2ccc(C)o2)cc1 19216669 HDSGWTBSYPPRPH-JOCHJYFZSA-N 396.512 4.382 0 40 GIAB Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)c3ccccc3F)ccc21 19289723 XCIOBZKQMDPANP-UHFFFAOYSA-N 389.386 4.117 0 40 GIAB O=C(N[C@H](c1ccccn1)C1CCN(CC2CCCCC2)CC1)c1ccccn1 19400782 WMHZHIKZEBIKRA-QHCPKHFHSA-N 392.547 4.240 0 40 GIAB CC(C)c1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)on1 19453015 CIJBIWYGTUJJLQ-IBGZPJMESA-N 392.503 4.486 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19557867 MTMCXAXEIOPKBM-SFHVURJKSA-N 382.439 4.117 0 40 GIAB Cc1cccc2c(C(=O)N[C@H](C)c3cnn(C)c3C)cc(-c3cccnc3)nc12 19716688 IRTYHQCCCLONSX-OAHLLOKOSA-N 385.471 4.138 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)COc1ccc(Cl)cc1Cl 20488129 NRRXZQKOGMPQSB-UHFFFAOYSA-N 390.270 4.183 0 40 GIAB O=C(c1ccccc1I)N1CCC[C@@H]1c1ccccc1 22550712 VBHWBDMRWIGQMX-MRXNPFEDSA-N 377.225 4.269 0 40 GIAB O=C(CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 23486825 OPNGSJKAHMAUPV-QPJJXVBHSA-N 396.918 4.161 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1nc(-c2cccs2)no1 24577388 IUOSLJYDNUPSGK-SNVBAGLBSA-N 379.894 4.249 0 40 GIAB COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 24765105 SICQGCCELNERMS-UHFFFAOYSA-N 394.290 4.492 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 24769843 YQKNLSYONVWDFV-UHFFFAOYSA-N 394.393 4.142 0 40 GIAB COc1ccc(SCCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 24838282 OFVLHZSEBGGLSU-INIZCTEOSA-N 395.528 4.460 0 40 GIAB CCCn1nccc1C(=O)Nc1ccc(Br)cc1C(F)(F)F 28222420 JWBJMDGVPPTCPJ-UHFFFAOYSA-N 376.176 4.327 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1ccccc1F 28228910 MPMHYJYMGXXAEV-UHFFFAOYSA-N 375.350 4.206 0 40 GIAB Cc1sc2nc([C@H](C)Nc3ccc4c(c3)OC(F)(F)O4)[nH]c(=O)c2c1C 30448678 ZCZUDZLEDSGISX-QMMMGPOBSA-N 379.388 4.096 0 40 GIAB Cc1ccc(C)c(NCC(=O)N/N=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)c1 33335745 YFHGUYPIQXMYFU-WNFQYIGGSA-N 395.246 4.081 0 40 GIAB C[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)N[C@H]1CCCC[C@H]1C 36416288 QHQZLLNWULXNRK-XFQAVAEZSA-N 381.472 4.299 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3ccccc3F)cs2)cc1OC 39576452 IIFWAAGWOVBRSN-UHFFFAOYSA-N 387.432 4.252 0 40 GIAB CCOc1ccccc1N[C@H](C)C(=O)Nc1ccc(Br)cc1F 40001134 UZFHXMLSDNUOFS-LLVKDONJSA-N 381.245 4.426 0 40 GIAB O=C(CS(=O)(=O)Cc1ccccc1Oc1ccccc1)Nc1ccccc1 40070202 YRTJLNHYSZVKEM-UHFFFAOYSA-N 381.453 4.032 0 40 GIAB Cc1ccn(-c2ccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc2)n1 40131692 MPNGRSSFYSKLSY-UHFFFAOYSA-N 391.862 4.331 0 40 GIAB CC(C)(C)c1ccc(O)c(NC(=O)c2nc(N3CCCCC3)ncc2Cl)c1 40135755 GTZPXAJVASKIJJ-UHFFFAOYSA-N 388.899 4.376 0 40 GIAB COC(=O)C[C@H](NC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1 48276118 SFONVDUWYCQOJQ-HNNXBMFYSA-N 388.493 4.012 0 40 GIAB CCOC(=O)C1CCN([C@H](c2ccncc2)c2c(C)[nH]c3ccccc23)CC1 54218307 OLJQTDMEIJYSTB-JOCHJYFZSA-N 377.488 4.236 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)n2c(C)nc3ccccc32)cc1Cl 54363148 XIXJOUHQCAPKNB-UHFFFAOYSA-N 399.697 4.306 0 40 GIAB O=C(Cc1coc(-c2ccccc2)n1)Nc1cc(F)c(N2CCCC2)c(F)c1 55720606 CBSXBTFHZCHIFL-UHFFFAOYSA-N 383.398 4.401 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C 58432205 ZAKASKXJXLVQEY-CJNGLKHVSA-N 393.325 4.266 0 40 GIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 59227251 BXSMMQUJNGRBGI-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB O=C(Cc1cccc2ccccc12)NCc1cc(Br)c2c(c1)OCO2 63715820 APMNWOIUEUSGOV-UHFFFAOYSA-N 398.256 4.190 0 40 GIAB C[C@H]1CCc2c(sc3nc(CSC(=S)N4CCCC4)nc(N)c23)C1 70039793 LNRSMXBPSBWMFT-JTQLQIEISA-N 378.592 4.012 0 40 GIAB CCCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1OCCC 72414180 FHSCFACOHBNRIK-UHFFFAOYSA-N 397.924 4.396 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)Nc4nncs4)c(C)c3cc2c1C 95475725 ZLELLAQXVXBPDX-UHFFFAOYSA-N 397.456 4.196 0 40 GIAB C[C@H](OC(=O)c1ccc(-c2ccccc2)[nH]c1=O)c1nnc(-c2cccs2)o1 95954562 IIAPIIFMQURAHY-LBPRGKRZSA-N 393.424 4.071 0 40 GIAB Cc1ccc(N2CCCc3sc(C(=O)Nc4ccc(C)c(C)c4)nc32)nn1 96037468 VDVWGPPIMWQYQY-UHFFFAOYSA-N 379.489 4.195 0 40 GIAB Cc1cccc(CN2CC[C@@]3(COCc4c(C)nc(-c5ccccc5)nc43)C2)c1 96244663 HNYTZJGOPVRFFI-VWLOTQADSA-N 385.511 4.434 0 40 GIAB C/C(=C\C(=O)Nc1ccc(CS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2 96298128 JCHUPWBPVYBYSP-VIZOYTHASA-N 387.545 4.332 0 40 GIAB COc1ccc(-c2onc(NC(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1 96336538 QGJKYMHLKCFLJX-UHFFFAOYSA-N 398.415 4.001 0 40 GIAB Cc1cccc(CC(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)c1 100744799 SHUHPJBEVXEZNM-RVWIWJKTSA-N 388.515 4.413 0 40 GIAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(Br)s1)n2C 100814219 NVGKLEUEJQSGHI-BMRADRMJSA-N 397.319 4.204 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 121300414 ZXITYKCLNHQNTA-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CO[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl 206853139 CQCDSPWIBDQCFM-HNNXBMFYSA-N 393.814 4.025 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C 219523330 DHDNRHWBCDOQGB-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222555407 QQOFJKODLSTLTR-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)S1 222625939 LLKDZNAIGMDENH-UAOJZALGSA-N 376.485 4.167 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)Cc1ccc(Cl)cc1F 223867827 HUJHTRIZDDMXCY-KRWDZBQOSA-N 377.843 4.449 0 40 GIAB C[C@H](NC(=O)CCc1cccc2ccccc12)c1ccc(S(C)(=O)=O)cc1 223887072 DUQHKXKKQFFRQT-INIZCTEOSA-N 381.497 4.053 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C(=O)N(C)C)cc1 225261418 LFZDTKKFRQESNK-OAQYLSRUSA-N 380.488 4.063 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(Cl)(Cl)Cl)ccc1O[C@@H](C)CC 225783733 BBXLERMUXUTVJD-VIFPVBQESA-N 382.671 4.349 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1OC 225919183 AJCUNCYTFSRKSD-UHFFFAOYSA-N 391.851 4.048 0 40 GIAB CC1(C)CC[C@H]2CN(S(=O)(=O)c3ccc(-c4cccs4)cc3)CC[C@H]2O1 257318814 VPMMKRRDDXWRDQ-FUHWJXTLSA-N 391.558 4.383 0 40 GIAB CC(=O)OCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 257349073 LGXCVDCRXUSHST-LVDYIGTLSA-N 390.520 4.073 0 40 GIAB c1ccc(-c2ccc3c([C@H]4CN(Cc5cccs5)CCO4)nnn3c2)cc1 306124475 BQSJUQMOACXVRR-HXUWFJFHSA-N 376.485 4.031 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1 306131129 JXJSNMFKEVFXGN-OAQYLSRUSA-N 399.498 4.180 0 40 GIAB Clc1cccc(CN2CCC[C@@H](c3nc4ccc(N5CCCC5)cn4n3)C2)c1 306142594 XDYYVBTUOUQFNF-GOSISDBHSA-N 395.938 4.363 0 40 GIAB COc1ccc(C(=O)N[C@H](c2ccsc2)c2cccs2)c(OC)c1OC 390826047 ALATVWUVISWJQE-MRXNPFEDSA-N 389.498 4.355 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C2SCCS2)cc1 408570799 YSFKWVUTEOIBTP-UHFFFAOYSA-N 389.498 4.189 0 40 GIAB COc1ccc(CCCC(=O)N[C@@H]2NC(c3ccccc3)=C(C)S2)c(C)c1 408914609 OKDCWPRXTROVGA-JOCHJYFZSA-N 382.529 4.451 0 40 GIAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O 409032744 NCYOVWQZZMGKMK-ZSOIEALJSA-N 379.268 4.303 0 40 GIAB CCCN1C(=O)N/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O 409239762 DYYUZSHQNOEIGX-GDNBJRDFSA-N 389.249 4.320 0 40 GIAB Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1S(=O)(=O)Nc1ccccc1 409412351 UWCHLJCQSZTLDN-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB Fc1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1Br 545673533 VTCJPRHAKLUODQ-UHFFFAOYSA-N 378.201 4.096 0 40 GIAB O=C(c1ccncn1)N1C[C@@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 562629459 CFWUMCXZRIDNBQ-KRWDZBQOSA-N 391.393 4.022 0 40 GIAB O=C([C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC(Cn2cnnc2)CC1 616542583 CVFRILQIBAFPAO-NRFANRHFSA-N 394.906 4.002 0 40 GIAB CCn1c(CN2CCC(Cc3ccc(F)cc3)CC2)nc2cc(C(=O)O)ccc21 652407337 BZUBSGKEAKDUJC-UHFFFAOYSA-N 395.478 4.348 0 40 GIAB CC(C)(C)NC(=O)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1888918183 WVXRNMVLEOZRRT-UHFFFAOYSA-N 389.503 4.379 0 40 GIAB O=C(CCCc1ccccc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccccc1 861765 IVFBJRIHPSGCRZ-IBGZPJMESA-N 376.378 4.005 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 875828 GCCJTIUFPGOJMW-CHWSQXEVSA-N 395.912 4.184 0 40 GIAB CCOC(=O)c1c(CN2CCC(O)CC2)nc2ccccc2c1-c1ccccc1 29700456 BPXTVHWTQWFZKV-UHFFFAOYSA-N 390.483 4.035 0 40 GIAB CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)s1 1339910 XOPBFDAZAXVPES-UHFFFAOYSA-N 384.530 4.177 0 40 GIAB C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N21 2801609 LOXDNFDQUOVHBE-PIGZYNQJSA-N 381.888 4.441 0 40 GIAB CCCCOc1ccc(OCCNC(=O)c2ccccc2Br)cc1 3059102 FVQWDVFYDIDXTA-UHFFFAOYSA-N 392.293 4.437 0 40 GIAB O=S(=O)(NCc1ccccc1Cl)c1cc(C(F)(F)F)ccc1Cl 3252991 XDLMFFVOHFSBBQ-UHFFFAOYSA-N 384.206 4.491 0 40 GIAB CC(C)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc21 32747265 MZDXUBIQABKYMY-UHFFFAOYSA-N 378.501 4.383 0 40 GIAB CC(C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 4953125 QVXIGXNZMHIXLF-OCCSQVGLSA-N 386.805 4.335 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCCc2ccccc21 6231818 ISDGGSASAJPBGB-UHFFFAOYSA-N 386.451 4.297 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@H](C)C(=O)N2 6678942 KNRJRGUBWSQPDO-BFUOFWGJSA-N 393.468 4.073 0 40 GIAB CCCNC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 2628947 XVQHVRAEKSHRED-UHFFFAOYSA-N 382.847 4.238 0 40 GIAB Cc1nc(-c2ccc(CC(=O)NCCCOCc3ccccc3)cc2)cs1 32816366 DKSHYSVDTNEVCJ-UHFFFAOYSA-N 380.513 4.384 0 40 GIAB O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 29835944 KGMKNJJCPQWARB-UHFFFAOYSA-N 390.239 4.411 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCS2)c2cccc(C)c2)cc1OC 8414527 TZFKJZIEZKTUBY-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)c1 8471380 FPXLVSHSLVHXBA-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2NC1=O 8959862 IOURXAYIEMAJCW-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C 2726222 QNGSHNRMUQQBSQ-LBPRGKRZSA-N 391.518 4.399 0 40 GIAB O=C(NCCC1=CCCCC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 22357597 HRSKIQSAAFSRQZ-UHFFFAOYSA-N 381.442 4.324 0 40 GIAB O=C(N1CCC[C@H](c2nnc3ccccn23)C1)C1(c2ccc(F)cc2)CCCC1 46734471 VNIISULPLBVWMY-KRWDZBQOSA-N 392.478 4.086 0 40 GIAB O=C1/C(=C/c2ccco2)N=C2SCN(c3ccccc3C(F)(F)F)CN12 12324301 KABCMUSXFZVEEV-JYRVWZFOSA-N 379.363 4.006 0 40 GIAB C[C@H](NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12)c1ccccc1 2956464 AKCHTHYCEQDRGB-NSHDSACASA-N 381.482 4.063 0 40 GIAB Cc1ccc2c(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cccc2n1 57315966 LCRLXCHRMMYDSS-UHFFFAOYSA-N 379.485 4.457 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)Nc1nnc(C2CC2)s1 24706326 IXFCJPNFWKWJPT-UHFFFAOYSA-N 399.476 4.112 0 40 GIAB Cc1cc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c(C)o1 28573809 UMRCCDSNKACFHN-UHFFFAOYSA-N 392.228 4.295 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c1C 25100374 UUWUULBVBRYXIY-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1455226 HZHQJHODXLPTLC-OAHLLOKOSA-N 398.528 4.096 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(N2CCCC2)cc1 12554831 ZVOPKUGWTSWENY-QFIPXVFZSA-N 375.472 4.190 0 40 GIAB Cc1ccccc1CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 12593282 FEHYPQMKGORSSO-UHFFFAOYSA-N 382.467 4.215 0 40 GIAB COc1ccc(CCC(=O)N[C@@H](C)c2ccc(-n3nc(C)cc3C)cc2)cc1F 78879200 VTVRPWDOCCHQCM-KRWDZBQOSA-N 395.478 4.447 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 20457805 ZJRUAQABZHUPSE-SFHVURJKSA-N 393.531 4.309 0 40 GIAB C[C@H]1COc2ccccc2N1Cc1nnc(-c2ccccc2Br)o1 78950501 OXGOXDUBFYLUGE-LBPRGKRZSA-N 386.249 4.287 0 40 GIAB CC(=O)Nc1ccc(NC(=O)N(C[C@H](O)c2ccccc2)C2CC2)c(Cl)c1 79015227 GAQMQYPASHWBGB-IBGZPJMESA-N 387.867 4.028 0 40 GIAB O=S1(=O)CC[C@H](Nc2ncnc3c2oc2ccccc23)c2cc(Cl)ccc21 79109259 CFUWCUYFAXAKRE-AWEZNQCLSA-N 399.859 4.360 0 40 GIAB CCCc1nc2oc3c(NC[C@@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2327387 QGGVMIGISLLAKU-ZDUSSCGKSA-N 396.491 4.166 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1ccc(F)cc1 2319904 UMYUCGGTMHMNCL-UHFFFAOYSA-N 391.196 4.108 0 40 GIAB CC[C@@H](C)C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 28403327 QRNZUEMHBLRXNU-GFCCVEGCSA-N 396.896 4.134 0 40 GIAB CSc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)cc1 12787862 WHZJYHTXRMTZDX-QGZVFWFLSA-N 396.493 4.252 0 40 GIAB O[C@@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2cccs2)o1 48339993 KMUHYAHUETVWOQ-ZDUSSCGKSA-N 382.894 4.121 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 48364877 VSZSNNXAUKSTIO-OXQOHEQNSA-N 396.491 4.051 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nnc(-c2ccccc2)s1 12801104 BYGRWQFMXHKFHX-SFHVURJKSA-N 390.468 4.108 0 40 GIAB Cc1cc2nnc(SCC(=O)NCCC3=CCCCC3)n2c2ccccc12 3495881 XSTLJUWBMYSWFC-UHFFFAOYSA-N 380.517 4.290 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1OCC(F)(F)F 12912554 AVYZLIHJSRHIDQ-KRWDZBQOSA-N 394.393 4.021 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2cc3ccccc3o2)cc1 12914794 HREJDEINNNVWIQ-CQSZACIVSA-N 392.484 4.166 0 40 GIAB O=C(Nc1ccc(F)cc1F)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12944098 XECCGUQDVHWWCK-SJAGGWKPSA-N 388.458 4.111 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2csc(-c3ccc(F)cc3)n2)c1 12983625 ZAZNSHFJNKOPPO-GFCCVEGCSA-N 386.448 4.457 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3ccco3)cc12 8265691 RXTFIKXVYPHFBE-UHFFFAOYSA-N 383.448 4.459 0 40 GIAB O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 4084663 MIAQHCIVHCUFLF-QHCPKHFHSA-N 388.854 4.153 0 40 GIAB CC(C)Nc1nnc(S[C@H](C(=O)N2CCCCC2)c2ccccc2)s1 8394469 GPKRUYNTCQYEGY-HNNXBMFYSA-N 376.551 4.204 0 40 GIAB Cc1noc2nc(C(C)C)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c12 49547654 XPWCVQHMVMNREL-UHFFFAOYSA-N 392.503 4.049 0 40 GIAB COc1ccc(-c2nn(C)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 17079393 GGWNFRVBKQVZEC-UHFFFAOYSA-N 388.851 4.442 0 40 GIAB O=C1/C(=C/Nc2ccc(Cl)cn2)c2ccccc2C(=O)N1c1ccccc1 6139981 MBQLSSZFHPVNRW-QGOAFFKASA-N 375.815 4.375 0 40 GIAB Cc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@H]2C)c1 13810837 XEDKFRHHNXUWGV-GOSISDBHSA-N 375.516 4.487 0 40 GIAB CCCC[C@H](C)Cn1c(S[C@@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1 4338806 VDQPXRWSSVMKNE-STQMWFEESA-N 380.945 4.391 0 40 GIAB C[C@@H](Sc1nc2ccccc2n1C)C(=O)Nc1ncc(Cl)cc1Cl 5266967 GAYWVMOOCOPSQF-SECBINFHSA-N 381.288 4.394 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)cc1 14253653 JMXRMCCSCDOKLN-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1c(F)cccc1Cl 6552586 ZETXHSQWQDXCMK-UHFFFAOYSA-N 388.851 4.488 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 6510838 DCUUVGZHOINFBP-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB Clc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1 4619848 PVEVYNNZNCBCRO-UHFFFAOYSA-N 376.873 4.174 0 40 GIAB O=C(CSc1ncccn1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 4948095 PINTVFIJOZFBEP-INIZCTEOSA-N 398.875 4.193 0 40 GIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)C(C)(C)C)nc2s1 6944028 XFVYJKFQAWZNJO-UHFFFAOYSA-N 390.530 4.369 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nc2ccccc2s1 7056238 ZJXDKGGQKYYGKR-UHFFFAOYSA-N 376.363 4.304 0 40 GIAB CCCn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccc(Cl)cc1 8748437 KRMSILLHWKJUBS-INIZCTEOSA-N 386.908 4.327 0 40 GIAB COc1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1C 15427503 FKOUOIUTXDKLFK-UHFFFAOYSA-N 376.460 4.241 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1C 7306996 GRWUIDAPIGJDEE-MRXNPFEDSA-N 386.542 4.481 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C)n3C3CC3)cs2)cc1 7617804 IUSXAUVSXVHEOZ-UHFFFAOYSA-N 399.545 4.160 0 40 GIAB CC(C)n1ncc2c1N=C(O)CS[C@H]2c1cc(Cl)cc2c1OCOC2 79483618 VOOYRDSIJQPSDS-INIZCTEOSA-N 379.869 4.408 0 40 GIAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccc2)c2ccccc21 9290744 VPGWXYXTTQKRFQ-DEOSSOPVSA-N 395.462 4.362 0 40 GIAB CC(C)n1cc(C(=O)Nc2nc(-c3cccnc3)cs2)c2ccccc2c1=O 72402131 ZJZUKGGUDIVMEK-UHFFFAOYSA-N 390.468 4.353 0 40 GIAB C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O 65734643 GDUPBUZZJUIEDX-FLEOUKIISA-N 378.512 4.453 0 40 GIAB in-vitro CC[C@]12CCCN1C(=O)N(Cc1nc(-c3ccc(Cl)cc3)cs1)C2=O 95992526 GUKCAZPCTPHFEW-GOSISDBHSA-N 375.881 4.170 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3F)cc2)cc1 89637226 XWCIHYKUVVTNHD-UHFFFAOYSA-N 399.443 4.178 0 40 GIAB O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc2c(c1)OCCO2 32647706 WJLCCUSVHUZRNB-UHFFFAOYSA-N 385.423 4.108 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219327870 KHHGJNMYTPGXJN-RTBURBONSA-N 387.451 4.410 0 40 GIAB CC(C)n1ccc2c1CN(C(=O)C1CCC1)Cc1cn(Cc3ccccn3)nc1-2 306144824 ZPOKIEQXZGTXTR-UHFFFAOYSA-N 389.503 4.018 0 40 GIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 408624177 FWRFTSDOVPUKKN-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB CC(C)(C)OC(=O)N1CCN(Cc2cnc3ccccn23)[C@H](c2ccccc2)C1 35572451 OWMXTPYYDXANRF-FQEVSTJZSA-N 392.503 4.128 0 40 GIAB O=C(O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 36610938 CFWUJWWBDYWOKG-KOLCDFICSA-N 390.159 4.004 0 40 GIAB Cc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@@]3(O)CCCC[C@@H]3C2)c1C 72336856 RCHIUCZXGJVPHX-VGSWGCGISA-N 380.492 4.046 0 40 GIAB COc1ccc2c(c1)c(C(=O)N1CCO[C@H](c3ccccc3)C1)cn2C(C)C 79490831 WMKXPISNPUXXIF-QFIPXVFZSA-N 378.472 4.445 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219328036 MBNIIVCNQULZRR-RBUKOAKNSA-N 387.451 4.410 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224658275 KNMXNCQHXDELFG-IBGZPJMESA-N 396.531 4.132 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSCc2ccc(OC)cc2)c(Cl)c1 44839666 LZFGPYSCXOBQAD-UHFFFAOYSA-N 393.892 4.397 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 223334313 RDKJDPXJZSEFSD-DEOSSOPVSA-N 386.495 4.401 0 40 GIAB Fc1ccccc1CN1CC[C@H](c2nnc(Cc3c[nH]c4ccccc34)o2)C1 49169749 GDSVQDFFKGKNMF-INIZCTEOSA-N 376.435 4.270 0 40 GIAB biogenic,in-vitro CC(C)(C)c1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2)cc1 224176538 YMTCGLMXCHHGPF-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB CCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCCCCC1 225830464 HXLKMQITKOWAEP-UHFFFAOYSA-N 377.481 4.328 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224974714 BACUZBFKPVUFHW-RBUKOAKNSA-N 398.572 4.419 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224974619 GDFPULZAMUWDIT-ROUUACIJSA-N 384.545 4.111 0 40 GIAB COc1cccc([C@H]2SCC(O)=Nc3c2cnn3-c2ccc(C(=O)O)cc2)c1 95475986 GTHNYCFETMYJSM-GOSISDBHSA-N 395.440 4.003 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21)NC1CCC1 96052750 BIHUWUZGNPYNAC-KRWDZBQOSA-N 395.572 4.223 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2cccc(OC(F)F)c2)S1 95475299 MDIJSFUBFYHLGB-OAHLLOKOSA-N 395.431 4.428 0 40 GIAB O=C(CCc1cccnc1)N1CCC[C@@]2(CCCN2CCCc2ccccc2)C1 96214580 PTWJRUAZZWEHQJ-RUZDIDTESA-N 391.559 4.104 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@H](c2cncc(-c3cccc(F)c3)n2)C1 257320508 VXDFNCMSDSTXTB-QHCPKHFHSA-N 393.462 4.173 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2cc(F)c(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257207506 BIBPGWMKBICRAV-BWCHOGLLSA-N 399.453 4.282 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc(C2CCN(C(=O)c3ccccc3)CC2)n1 257338425 YXIXVRPDXKQHBU-UHFFFAOYSA-N 393.516 4.313 0 40 GIAB COc1cccc2cc(C(=O)N[C@@H](c3ccsc3)c3cccs3)c(=O)oc12 390826680 ONEINZPLFLINKD-KRWDZBQOSA-N 397.477 4.444 0 40 GIAB CCc1noc(C)c1C(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615152606 BJLKPRQPJWODQX-QFIPXVFZSA-N 385.483 4.348 0 40 GIAB Cc1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)ccc1Br 5613876 ZUKUVZCZEVKCEE-UHFFFAOYSA-N 396.668 4.135 0 40 GIAB CC(C)C(=O)N1CCC(c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)CC1 12160321 YBNADHUWPXQODX-UHFFFAOYSA-N 396.457 4.408 0 40 GIAB O[C@@H](CN1CCC2(CC1)C[C@@H](O)c1ccccc1O2)c1ccc2ccccc2c1 12293572 GOQSFCPKIPESES-PKTZIBPZSA-N 389.495 4.224 0 40 GIAB COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 12500431 FSGOIIMOEQCGGH-FMIVXFBMSA-N 383.245 4.488 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(C(C)C)cc1 14905959 JLNHBTIUYUWCMD-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1 15838740 RCPKKFIUERKZBP-UHFFFAOYSA-N 399.830 4.454 0 40 GIAB NC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CC2CCCC2)C1 19331631 AFYKZYUCFBVGDY-HSZRJFAPSA-N 396.556 4.242 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C4CCCC4)C3)noc2n1 19568567 KWVVBDNBBWPKMW-CYBMUJFWSA-N 381.398 4.446 0 40 GIAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCCC(C)C)nc3nc2C1 19816470 YPBWWUSVHWCIBV-AWEZNQCLSA-N 396.516 4.184 0 40 GIAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)NC2CCCCC2)o1 19929292 SUKYIQHANJMGLJ-UHFFFAOYSA-N 395.912 4.151 0 40 GIAB CC(C)c1ccc(-n2ccc3nc(N4CCc5ccccc5C4)ncc3c2=O)cc1 19958953 OHGLXKPCLOGRSK-UHFFFAOYSA-N 396.494 4.467 0 40 GIAB COc1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)cc1Br 226367825 MBHZFJXVWPUWKX-UHFFFAOYSA-N 388.217 4.108 0 40 GIAB O=C(C[C@H]1CCCC(=O)N1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 585083748 FSAQUILMPWKXKF-QGZVFWFLSA-N 391.298 4.258 0 40 GIAB CSc1ccccc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 21834369 HNPPLLTVOXHLRM-UHFFFAOYSA-N 385.514 4.107 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3ccc(F)c(F)c3)cs2)c1OC 24834895 VNDRXIPNVLXIQC-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 1059649 DXOGOLYZFKCLTJ-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB O=C(CSc1ncccn1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 4263086 JQPCBIQNSMHIJH-INIZCTEOSA-N 398.488 4.147 0 40 GIAB CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1 4359601 YZZKLDDEYYZLHP-VQHVLOKHSA-N 389.521 4.495 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(C)c(C)c3)C[C@@H]21 10214614 BERCESRIJBEJIJ-NRFANRHFSA-N 391.515 4.277 0 40 GIAB O=C(NCc1ccc(-c2cccs2)o1)C(=O)Nc1ccc(F)c(Cl)c1 575608883 LQYYAOJODBBMFA-UHFFFAOYSA-N 378.812 4.056 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)CC1 618256525 UCFMBZLEFROANL-HNNXBMFYSA-N 399.537 4.367 0 40 GIAB Nc1ccccc1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 1421246 HPLBMZXNOGXTCB-UHFFFAOYSA-N 376.441 4.085 0 40 GIAB O=C(COC(=O)c1ccccc1NCc1ccco1)NCc1ccc(Cl)cc1 2653293 ZORRDWQNXIODAX-UHFFFAOYSA-N 398.846 4.018 0 40 GIAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c2ccc(F)cc12 2691074 IUJMRJYDOVRYPN-UHFFFAOYSA-N 393.439 4.022 0 40 GIAB Cc1ccc(-c2csc3ncnc(OCC(=O)N4CCC[C@H](C)C4)c23)cc1 3293262 SDJNOVIPUJCSGE-HNNXBMFYSA-N 381.501 4.304 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl 3300856 YSRZIQVDWGJRPL-UHFFFAOYSA-N 386.662 4.163 0 40 GIAB COc1ccccc1CNC(=O)COc1c(C)cc(Br)cc1Cl 3493683 JSKHTPHSALYSQR-UHFFFAOYSA-N 398.684 4.115 0 40 GIAB CN(C(=O)COc1ccc(Br)cc1Br)c1ccccc1 3515753 LRZYCDHDUGEIBA-UHFFFAOYSA-N 399.082 4.253 0 40 GIAB COc1cc2cc([C@@H]3CC(c4ccco4)=NN3C(C)=O)c(Cl)nc2cc1OC 4318416 BVFCOZVLKQDKDF-INIZCTEOSA-N 399.834 4.196 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)cc1 4426943 FDZMLNVWFGMPFR-UHFFFAOYSA-N 393.468 4.119 0 40 GIAB C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 4545833 OCVIWFTWHXETLP-IMSXRSKXSA-N 384.435 4.128 0 40 GIAB O=C(O)CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21 4670248 TULYVIWNBQDZBU-OQLLNIDSSA-N 379.359 4.270 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCc2ccccc21 4966439 IIPMPFXDIMNLHA-UHFFFAOYSA-N 391.540 4.455 0 40 GIAB Cc1ccc(Cn2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 5065461 XZSCIYMFNMMQLZ-UHFFFAOYSA-N 399.498 4.196 0 40 GIAB CCCOC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 5157267 VZMQKIUNSVYIPI-UHFFFAOYSA-N 394.862 4.435 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)cc1Cl 6084401 YPCMZPWCBWVCKM-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB COc1cc2c(cc1NC(=O)COC(=O)Cc1ccsc1)oc1ccccc12 6423554 KVXGLWDTOVRRQL-UHFFFAOYSA-N 395.436 4.381 0 40 GIAB COc1ccc(-c2nnc(SC[C@@H]3CCCO3)n2CCc2ccccc2)cc1 6509569 WULKDMSTCIVLSE-FQEVSTJZSA-N 395.528 4.468 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(C)cc2)cc1 6553593 WEDCJFCMQCYWKO-UHFFFAOYSA-N 395.484 4.498 0 40 GIAB O=C(NCc1ccccc1Cl)c1nccnc1-c1nc2ccccc2s1 6668898 ZTUZOURHIPPXAB-UHFFFAOYSA-N 380.860 4.337 0 40 GIAB CNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2 6809795 YGHHWPRBXYYNAB-UHFFFAOYSA-N 382.485 4.222 0 40 GIAB aggregator COc1ccc(-c2noc(CSc3ncnc4sccc34)n2)c(OC)c1 7112902 ZLASAZHQBPUYII-UHFFFAOYSA-N 386.458 4.051 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 7651689 MPISIEPBLMZHEQ-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB C[C@H](NC(=O)c1cccnc1Sc1ccccc1)c1ccc2c(c1)OCCO2 8232993 NCCLOHHYMVZMQY-HNNXBMFYSA-N 392.480 4.495 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@@H]2C1 8472108 RXLMAFPMKDSTJZ-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2 8959783 ZMZXXDPRXBKOER-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)c1 9204136 MGAJOWJVXOYFKZ-UHFFFAOYSA-N 396.516 4.147 0 40 GIAB CC[C@@H](Nc1ccc(OC)c(Cc2ccccc2)c1)C(=O)Nc1cc(C)on1 9336823 LXRFHVNEINDHIX-LJQANCHMSA-N 379.460 4.412 0 40 GIAB C[S@](=O)c1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 9870485 YIYFYMQBLRMCQO-HHHXNRCGSA-N 396.493 4.224 0 40 GIAB O=C(NCc1cccs1)C1(Cc2ccccc2-c2cccnc2)CCOCC1 12088964 VBKHALYATKNWMP-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB COc1ccc([C@H](NC(=O)c2[nH]nc(-c3ccccc3)c2C)c2ccncc2)cc1 12116874 YDHLIEUAYDHDKE-QHCPKHFHSA-N 398.466 4.308 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)Cc2csc(-c3ccsc3)n2)c1 12748414 YOZDUNCIVUDSGE-GFCCVEGCSA-N 388.514 4.309 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(O)cc2)s1 13004098 JWQAPXOHZIIJDM-DHDCSXOGSA-N 389.839 4.050 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1 13019748 UZKAAHMVADVHLF-UHFFFAOYSA-N 389.249 4.009 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c(Cl)cccc1Cl 13717406 PAASBVBJXWROPO-UHFFFAOYSA-N 377.227 4.008 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)cc1 15422192 AHOYUCHIVUBYDN-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1cccc(Oc2ccccc2NC(=O)CNC(=O)c2cccc(F)c2)c1 15985257 OTMXSGSVKKPHOQ-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB O=S(=O)(Oc1cccc2cccnc12)c1ccc(Br)cc1Cl 16089160 AOFUIPGVFQBMIL-UHFFFAOYSA-N 398.665 4.418 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(-c2ccccc2F)on1 16838662 UIKLIUIMMYZDPA-UHFFFAOYSA-N 378.359 4.197 0 40 GIAB CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(Cl)cc1Cl)C2=O 19327473 HNVAZJCSGTYERR-UHFFFAOYSA-N 387.310 4.150 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc1 19555164 GRHBTZFMFVRTMC-GOSISDBHSA-N 397.519 4.125 0 40 GIAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3ccnn3C)cc2)O[C@@H](C(C)C)C1 19711764 KKPSKMZUQMKXSP-FCEUIQTBSA-N 398.551 4.259 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(-n3cccn3)ccc2Cl)C2CC2)cc1 19715129 UBVJXRDMWJTFAU-HXUWFJFHSA-N 381.863 4.415 0 40 GIAB O=C(O)c1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 19861010 JAMXTPQUDPHCFG-UHFFFAOYSA-N 393.255 4.121 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1cccc(C)c1C 20144014 WZBOIQAJUIJAQI-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4C)cc3)nn12 20609708 NVFZBAJAULNVQC-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB O=C(NCc1ccccc1CN1CCOCC1)c1sccc1-c1ccccc1 23881330 PCORFFZOAMQEND-UHFFFAOYSA-N 392.524 4.177 0 40 GIAB CC[C@@H](OC(=O)c1oc2ccccc2c1COC)C(=O)Nc1ccc(F)cc1 24983557 UHEDAPBCUQLMIR-QGZVFWFLSA-N 385.391 4.292 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc(OC(F)F)cc2)C2CC2)c1 25805102 HEKONRTZZBTOJE-UHFFFAOYSA-N 377.387 4.110 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 27747108 VWEMGBSMRUKBEL-QHCPKHFHSA-N 396.531 4.441 0 40 GIAB biogenic Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 27793481 OUGZNIRRPPIZFH-UYAOXDASSA-N 384.520 4.432 0 40 GIAB CC[C@@H](CNC(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1 32447329 OOIFALWSYRGTBX-KRWDZBQOSA-N 376.422 4.272 0 40 GIAB O=c1ccc2cc(S(=O)(=O)Oc3ccc(Oc4ccccc4)cc3)ccc2o1 32755099 IUHRVYOEVGCSHA-UHFFFAOYSA-N 394.404 4.353 0 40 GIAB O=C(NCc1nncn1-c1ccccc1)c1ccc(-c2ccccc2Cl)o1 32912058 FAHIJAKTJVXRFO-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB CCOC(=O)c1cc2c(N)c(-c3nc(-c4ccc(C)cc4)no3)sc2nc1C 32934889 MYMMDFOSRMPREW-UHFFFAOYSA-N 394.456 4.389 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn2c3c(cccc3c1=O)CC2 33089038 ADSLKFSRXIHMRS-UHFFFAOYSA-N 392.764 4.482 0 40 GIAB C[C@@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3ccccc3)n2)C1 33325237 DOYSHBSNOJCBSH-MRXNPFEDSA-N 377.444 4.041 0 40 GIAB COc1cccc([C@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 36617486 SNFOQTKRASDQHR-LBPRGKRZSA-N 377.400 4.291 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)cc1Cl 39964130 UETWOSUWYKWRHF-GOSISDBHSA-N 394.862 4.077 0 40 GIAB O=C(CSc1nc2ccccc2c2ccnn12)N[C@@H]1CCCc2ccccc21 48314519 ATOACANPZDFXRX-GOSISDBHSA-N 388.496 4.168 0 40 GIAB CCOc1ccc([C@H](C)N[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 49581353 HZQZXLBGHNRKRP-LSDHHAIUSA-N 381.476 4.132 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3ccccc3)n2)cc1 59271678 HRRBLYHXNNIBDA-UHFFFAOYSA-N 397.525 4.429 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)C1CN(C(c2ccccc2)c2ccccc2)C1 71280868 MZTSLTJFDSUHQE-UHFFFAOYSA-N 390.512 4.075 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCN(C(=O)N(CC)CC)CC1 72277200 CNAPSPXJAWUMEE-FGZHOGPDSA-N 399.579 4.345 0 40 GIAB O=C1[C@H](Nc2ccnc3ccccc23)CCCN1c1ccc(OC(F)F)cc1 72301696 VRZOEDJOSOJPRY-LJQANCHMSA-N 383.398 4.444 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC(c2cc(Nc3ccccn3)n[nH]2)CC1 72355037 BMLARDFNKMIGMI-UHFFFAOYSA-N 395.894 4.150 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@H]1CC[C@H](C2)N1C(=O)CC(C)(C)C 100222820 DCWRLJCOLJUYTH-SJLPKXTDSA-N 393.535 4.311 0 40 GIAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2ccccc2)N1c1ccccc1 100405550 OKFIQTKGUZVZIM-DEOSSOPVSA-N 379.463 4.121 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)Nc2ccccc2)C[C@@H]2CCCC[C@@H]21 104818906 LCSYTSYKOPFRAB-VDGAXYAQSA-N 378.472 4.107 0 40 GIAB O[C@H](c1ccc(F)cc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 108350255 KRXPNRZRSOAFSM-JOCHJYFZSA-N 381.426 4.372 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 219537197 HOKRSKMMYGTCIX-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222577163 URJXNLZKVXVIKL-MZPVMMEZSA-N 389.908 4.429 0 40 GIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 223543665 DNJXXDKMHFHPMZ-NRFANRHFSA-N 394.559 4.304 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1Cl 223733012 SGMVFJHPBNKTDR-UHFFFAOYSA-N 381.925 4.467 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224158790 LJVYWWVRZICDTH-OAQYLSRUSA-N 385.504 4.345 0 40 GIAB CCCOc1ccccc1CCCNS(=O)(=O)c1cc(Cl)ccc1OC 225056853 GSALQTNJEQBJPU-UHFFFAOYSA-N 397.924 4.049 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2cc(Br)ccc2Cl)cc1 225073122 XIEHMCVSXCDAGV-LLVKDONJSA-N 398.684 4.308 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225255633 BXPOCOSGGVKSQD-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB O=C(Nc1ccccc1Br)c1snnc1-c1ccc(F)cc1 225778303 GTKQDXFODOWNMY-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OC(C)C 225808114 KUKGOJVNFLEEFB-YCRPNKLZSA-N 377.481 4.184 0 40 GIAB CCc1nc2cc(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)ccc2n1C 225894740 RBEDFHWYEMCQHW-LBPRGKRZSA-N 398.304 4.490 0 40 GIAB Cc1ccc(COc2ccc(/C=C/C(=O)O)cc2I)cc1 226333181 DEXGWZPLLIFBTO-VQHVLOKHSA-N 394.208 4.276 0 40 GIAB O[C@@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@H]1c1cccs1 245285972 ZUEHQQRQNOGCOM-QRWLVFNGSA-N 389.517 4.336 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1cnc(-c2ccccc2)nc1 252539449 NZWSNTZZIWHZCL-UHFFFAOYSA-N 395.890 4.313 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 253618015 KXGVEGMKQFWNSR-VQPPCNIGSA-N 392.580 4.478 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(O)cc3Cl)N21 260766406 JWGPBXLWGXVPOW-VQTKTOELSA-N 389.908 4.429 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCC[C@H]3C)cc2)CCC[C@H](C)C1 260814473 IWICYXUBRAQMIB-YCRNBWNJSA-N 388.552 4.474 0 40 GIAB COc1ccc(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)cc1 408719498 FIJFZTRHSRXFNI-ZSTXGWIISA-N 399.446 4.242 0 40 GIAB CC(C)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 408932622 YIDYZOWERXBWJP-ODLFYWEKSA-N 384.863 4.468 0 40 GIAB COc1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1Cl 409411263 VMUIQKYMXBFXRE-UXBLZVDNSA-N 377.824 4.026 0 40 GIAB CC(C)(C)C[C@H](NC(=O)N1CCC[C@@H]1C(=O)NC1CC1)c1ccc(Cl)cc1 549840545 NCNXPAGPDONHFG-ZWKOTPCHSA-N 391.943 4.270 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@@H]3c3ccccc3OC)CC2)c1 565277200 VNHDAGMWFNYSMD-HXUWFJFHSA-N 380.488 4.282 0 40 GIAB O=C(CC1CCCCC1)NC1CCC(C(=O)N[C@H]2C[C@@H]2Cc2ccccc2)CC1 607575497 WZGHKFPQCSPVRO-ZWDXQAFOSA-N 396.575 4.379 0 40 GIAB COc1ccccc1-c1nn2c(CSCCc3ccccc3)nnc2s1 1501039860 AVRKHZXTWBVRJT-UHFFFAOYSA-N 382.514 4.337 0 40 GIAB CSc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4[nH]cc2c34)cc1 1547139326 NITZYEDOXPORLU-IBGZPJMESA-N 389.480 4.090 0 40 GIAB biogenic CCCc1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)n(C)n1 1615158611 RIXKKVWRRYHVMA-QHCPKHFHSA-N 398.526 4.175 0 40 GIAB CCn1ncc(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 1615160357 ZOCRUQLJNDANJG-JOCHJYFZSA-N 384.499 4.014 0 40 GIAB O=C(Cn1cccc(F)c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 1656632488 IARVFMHRDQTPKM-UHFFFAOYSA-N 388.851 4.431 0 40 GIAB CC(C)(C)c1cc(C(=O)N[C@H]2CCN(C3CCOCC3)C2)cc(C(C)(C)C)c1 1888928787 CSHXFJHHIAMDGZ-FQEVSTJZSA-N 386.580 4.265 0 40 GIAB CCn1c(CNc2ccccc2Cl)nnc1SCCN1CCCCC1 900368 WFBSIDQBGRZHMI-UHFFFAOYSA-N 379.961 4.142 0 40 GIAB C[C@@H]1c2cccn2CCN1C(=O)COc1ccc2ccccc2c1Br 29792946 JHIBDIPAAGVBTA-CQSZACIVSA-N 399.288 4.386 0 40 GIAB O=C(COc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Cl)cc1 102083558 RTNACXVGDKMSDD-OALUTQOASA-N 397.858 4.281 0 40 GIAB Cc1ccc(CN2C(=O)c3ccccc3N[C@@]23C(=O)Nc2c(C)cccc23)cc1 2631652 YSLKQNAMXGZRJM-XMMPIXPASA-N 383.451 4.176 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1 6965957 HGJJQDSPRPCQOU-UHFFFAOYSA-N 392.528 4.063 0 40 GIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1C)[C@H](C)CC 8205539 PBAPLFNIPMAGKZ-HUUCEWRRSA-N 390.553 4.008 0 40 GIAB CCc1ccc([C@H](CNC(=O)c2nc(-c3ccccc3)oc2C)N(C)C)cc1 32983609 XFZZGZIEFHJSIW-FQEVSTJZSA-N 377.488 4.245 0 40 GIAB O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccccc1SC[C@@H]1CCCO1 32932402 QAIZHXYMEZCZRY-SFHVURJKSA-N 393.512 4.278 0 40 GIAB CCN(C(=O)CNc1ccc(NC(C)=O)cc1C(F)(F)F)c1ccc(F)cc1 29902805 XGEOEUSGWVMMQB-UHFFFAOYSA-N 397.372 4.268 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 22407751 GUZUQYQOZMZTJE-AWEZNQCLSA-N 395.377 4.381 0 40 GIAB C[C@H](C(=O)Nc1ccccc1)N1CCN(Cc2csc3ccccc23)CC1 22929938 QIFMEWABMDIXCG-QGZVFWFLSA-N 379.529 4.046 0 40 GIAB FC(F)(Cl)c1nnc2sc(Cc3csc(-c4ccccc4)n3)nn12 61719000 XTVQBISNZDQDQP-UHFFFAOYSA-N 383.836 4.188 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1cc(Cl)ccc1N1CCCC1)c1cccs1 54639764 BXRWACOTGMIDPM-MRXNPFEDSA-N 391.924 4.208 0 40 GIAB CCOC(=O)c1c(C)oc2cc(Br)c(OC)c(Br)c12 1440852 LZOOZURLYLVSAD-UHFFFAOYSA-N 392.043 4.452 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)nc2c(C)cccc12 10157469 UNMVRKCEMKMTJU-AWEZNQCLSA-N 385.427 4.286 0 40 GIAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1I 59475097 UTZQGQQMRTZRLZ-UHFFFAOYSA-N 399.187 4.245 0 40 GIAB CCc1cccc(N(C(=O)c2ccc(S(C)(=O)=O)o2)[C@@H]2C[C@H]3CC[C@H]2C3)c1 108353789 FCMNHKMUSHZEIO-XYJFISCASA-N 387.501 4.081 0 40 GIAB CC1CCN(C[C@@H]2C(O)=C(Cl)C=C3C(c4ccccc4)=CC(=O)O[C@@H]32)CC1 28120472 VJMZWBASTBWGOE-GCJKJVERSA-N 385.891 4.292 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)N(C)C)c1 27594855 VZWNTNPELMTBRY-HSZRJFAPSA-N 391.515 4.088 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCCCC3)c2)cc1 20042417 APRTUPSJKFROMO-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)/C=C/c3ccccc3)c12 2261237 RLPFDGSFQIEFSQ-SDNWHVSQSA-N 392.455 4.324 0 40 GIAB CC(C)c1nc2sc3c(NCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 2293936 FJTRIOONJCMQAO-UHFFFAOYSA-N 399.564 4.188 0 40 GIAB O=S(=O)(N[C@@H]1CCc2ccccc21)c1ccc(Br)cc1Cl 10752547 CMTPAHHQROTCQP-CQSZACIVSA-N 386.698 4.068 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@@H](c2ccccc2)[C@H]1N1CCCCC1 2333268 OFTBNUXVIVMQLV-RTBURBONSA-N 385.305 4.388 0 40 GIAB CCOCc1c(C(=O)OCCOc2ccccc2C(C)=O)oc2ccccc12 11243409 FKUAPJHWOXGBTP-UHFFFAOYSA-N 382.412 4.408 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCC(=O)Nc3c(C)cccc3C)cs2)cc1 12756775 LECOVUIHEZQZPP-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc2c1CCCC2 12933660 BNRSBABXQZEUNO-UHFFFAOYSA-N 391.496 4.455 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2Cl)CC1 13056904 ULZZNCRJMRFSBY-UHFFFAOYSA-N 378.303 4.063 0 40 GIAB COc1ccccc1C1=NN(C(=O)c2ccco2)[C@H](c2ccc3nccnc3c2)C1 13686085 HAVVOQUKNVLZCJ-FQEVSTJZSA-N 398.422 4.223 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2nc3ccccc3s2)C1=O 4477421 RHVJQWMEXXEADN-JOCHJYFZSA-N 387.464 4.417 0 40 GIAB FC(F)(F)[C@H]1CCCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)C1 14189375 VAZZPWJJCMMDQA-ZDUSSCGKSA-N 383.443 4.043 0 40 GIAB O=C1CSc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc2N1 14255212 ZUYXUWVQNJGRQP-OAHLLOKOSA-N 395.509 4.318 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)cc1 14241572 DAYICXJAKLPDRI-UHFFFAOYSA-N 393.468 4.399 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c1 6551951 KZYCVKLUFNINMD-IBGZPJMESA-N 387.277 4.033 0 40 GIAB C[C@@H](CNC[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 6584695 VVXCFBGYBYNXQB-CVDCTZTESA-N 394.540 4.100 0 40 GIAB COc1ccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)N(C)C)cc1 18177772 DBUBQMMJGWKLKI-QGZVFWFLSA-N 382.291 4.426 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)OCCOc2ccccc2F)cc1 5678615 BSCQZCGEOLQVAP-UHFFFAOYSA-N 399.418 4.174 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(C)=O)c3ncnn32)cc1 4816773 UDBGAAAQQMQSNW-MOPGFXCFSA-N 382.851 4.027 0 40 GIAB O=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(F)cc1 5803760 HPUPUJJCTGZWKR-UHFFFAOYSA-N 389.473 4.201 0 40 GIAB CC(=O)N(c1nc(/C=C/C(=O)N2CCCCCC2)cs1)c1ccccc1F 15272444 DMGIKGORYSJXFP-ZHACJKMWSA-N 387.480 4.383 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F 67299227 RCBDKVVGBGGDRX-FLFQWRMESA-N 378.359 4.033 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)ccc1F 67293283 BOAMXGOQIPIESQ-DAFNUICNSA-N 393.349 4.296 0 40 GIAB CSc1nc2ccc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)cc2s1 7016054 GHIFLXDZDCQCGI-LJQANCHMSA-N 384.482 4.129 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)Sc1nnc2ccc3ccccc3n12 8845908 MPYSZBIRWDFHCD-AWEZNQCLSA-N 392.484 4.401 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccccc2OCCn2ccnc2)o1 67680540 QSTCHDUJRBLJPS-MQZONAICSA-N 377.444 4.330 0 40 GIAB CCN(CC)CCNCc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 22075102 NUMDAVOULSVITN-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB CCOc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)C(C)C)cc1 9424045 BZTSDPDGFOJRFN-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)SC2)cc1OC 72413335 VCKUSSVLAXBMDV-INIZCTEOSA-N 381.457 4.120 0 40 GIAB OCCCc1cn(Cc2cc(-c3ccc(Cl)cc3)no2)nc1C(F)(F)F 95460302 QZARXZYNOJOOTE-UHFFFAOYSA-N 385.773 4.184 0 40 GIAB O=C(O)CC/C(=C/c1ccc(OCC(=O)O)cc1)c1nc2ccccc2s1 89874952 ROHWWSBJDVKFEZ-KAMYIIQDSA-N 383.425 4.165 0 40 GIAB Fc1ccc(-c2cnc(CN3CCC[C@@H]3Cn3cnc4ccccc43)o2)cc1 89878677 UBFLYVRTCONTRR-GOSISDBHSA-N 376.435 4.495 0 40 GIAB O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1ccc(Cl)cc1 409195445 UPPIJWQRKVOOCI-RVDMUPIBSA-N 390.848 4.011 0 40 GIAB Fc1ccc(CN2CCC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)cc1 306133819 MXANRQJGKAVFFZ-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)O)CC[C@H]4[C@@H]3CC[C@@H]2C1 123201215 KWOUHQLFAVONNL-SCZSTLIWSA-N 376.537 4.137 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(C)c(C)c3)c(=S)o2)cc1 409156462 SIYNUEZWQOQDNJ-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB CCOC(=O)COc1ccccc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409108477 WERBEHXSFRILGP-DHDCSXOGSA-N 391.345 4.140 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CC1(Cn3cccc3)CCCCC1)CC2 524732037 USERSXRULZPEMH-UHFFFAOYSA-N 396.531 4.431 0 40 GIAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)cc1Cl 408582324 CIFANOZMMUVWEL-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCSCc1ccccc1F 216290213 FLFQCBDTBWEHBZ-LJQANCHMSA-N 377.481 4.041 0 40 GIAB COc1ccc(-c2csc(SCc3ccc(C(=O)O)o3)n2)cc1OC 32611832 FOSPPBZOAAHRTI-UHFFFAOYSA-N 377.443 4.411 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN(CCc3ccccc3)C2)n1 72345924 YGVOTNAVRQLMTM-IBGZPJMESA-N 376.479 4.287 0 40 GIAB COc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)cc1 72349471 WKINWGMGNLUPPE-IBGZPJMESA-N 387.483 4.101 0 40 GIAB O=C(c1cccnc1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 72349109 DFJWRALVWPCZKZ-UHFFFAOYSA-N 375.447 4.226 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2)c(OC)c1OC 31819635 HCZDZDXVSIPCRX-OAHLLOKOSA-N 379.416 4.022 0 40 GIAB CCOc1ccc(CCC(=O)N[C@H](C)COc2ccc(C)cc2)cc1OCC 219279127 IRIVUVSWVRNKQF-GOSISDBHSA-N 385.504 4.309 0 40 GIAB CCn1ccnc1CN1CCC(c2cccc(Cc3ccccc3OC)n2)CC1 72350297 CHZUXLXFZGUYOP-UHFFFAOYSA-N 390.531 4.277 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@H]2C1 136534811 LINYSQGWXMWDCB-ICSRJNTNSA-N 388.467 4.401 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCSc1ccccc1 40071192 BTLUYWKRLTVPAU-UHFFFAOYSA-N 380.517 4.081 0 40 GIAB CN(Cc1ccccc1)C(=O)CCc1nc(-c2cccc(C(F)(F)F)c2)no1 225804743 KTYRIAVMCLPRIL-UHFFFAOYSA-N 389.377 4.347 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222692860 IBWYLIMAPMSDDE-HOTGVXAUSA-N 383.488 4.400 0 40 GIAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN(C)C)nc3)CCCCC2)cc1 225933210 UXYXJVYREOJVBP-UHFFFAOYSA-N 381.520 4.171 0 40 GIAB COc1cc(N(C)S(=O)(=O)c2ccc3ccccc3c2)c(OC)cc1Cl 225067460 KZGVTZCRNDLMAD-UHFFFAOYSA-N 391.876 4.336 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 224324771 IGVYOMBYMITHBF-INIZCTEOSA-N 378.472 4.098 0 40 GIAB CCCCOCc1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1OCC 224728970 VPSBTIKRNUVXPD-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 48341991 NFIKHCYLFJMLHK-DEOSSOPVSA-N 399.450 4.189 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCCNC(=O)c2cc(F)ccc2Br)C1 47039196 FJQFNBYMQRKFGT-KBPBESRZSA-N 385.321 4.076 0 40 GIAB COc1ccc(OCCC(=O)NCc2ccc(CN3CCCC[C@H]3C)cc2)cc1 48355914 ZUTVBUHMHPJHFW-LJQANCHMSA-N 396.531 4.155 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224837127 VGMGDXNZDJELQV-QFIPXVFZSA-N 384.495 4.285 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 222950245 YQCXSCICXNAUNM-PMACEKPBSA-N 377.517 4.040 0 40 GIAB FC(F)(F)c1ccc2oc(CN3CCC[C@@H](c4n[nH]c(C5CC5)n4)C3)nc2c1 95980440 COPQSDVEGOEIRF-GFCCVEGCSA-N 391.397 4.222 0 40 GIAB O=C(CC1CCC(C(=O)O)CC1)N[C@H](COCc1ccccc1)c1ccccc1 584115529 LFWHBFVQNFDYBO-FQUBMZHMSA-N 395.499 4.342 0 40 GIAB Cc1noc([C@H]2CN(C(=O)c3ccc(-n4cccc4)cc3)C[C@@H]2c2ccccc2)n1 253408520 YBBBPAVYGQRSCX-YADHBBJMSA-N 398.466 4.192 0 40 GIAB CC1(C)CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cc1cscn1 585110271 AXOAOWTUAWIVIY-OAHLLOKOSA-N 384.423 4.083 0 40 GIAB O=C(Nc1cnc2c(c1)COCC2)N(CCc1ccccc1)Cc1ccccc1 679157092 BKKHLXXLEVYLFW-UHFFFAOYSA-N 387.483 4.431 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@@H]43)cc21 681611522 DTXZPWIRHXIICS-FCEUIQTBSA-N 389.499 4.163 0 40 GIAB O=C(NCC(O)(c1cccs1)c1cccs1)c1ccccc1C(F)(F)F 90617140 URGCRDUGBAXIEZ-UHFFFAOYSA-N 397.443 4.494 0 40 GIAB CSc1ccc(/C=C/C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1 96120174 IGQWAQPXSYVXAH-NYYWCZLTSA-N 378.497 4.360 0 40 GIAB COCCN(C(=O)[C@@H]1CC[C@H]1c1ccc(F)cc1)[C@H]1CCCc2cccnc21 1616042589 GRAPRYNDYSKRJB-HBMCJLEFSA-N 382.479 4.267 0 40 GIAB CCCCNC(=O)c1c(NC(=O)c2cccc(OC)c2)sc2c1CCCC2 5176710 PJRGGMTWTUWQJP-UHFFFAOYSA-N 386.517 4.418 0 40 GIAB Cc1ccc(CCC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)o1 12336899 WUXKLSQJGMPGTQ-UHFFFAOYSA-N 382.485 4.252 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2cccnc2)c2ccc(C)c(C)c2)cc1OC 15839801 QNKKECHOEWHVIG-XMMPIXPASA-N 390.483 4.164 0 40 GIAB Cc1ccc([C@H](NC(=O)Cc2ccc3c(c2)C[C@@H](C)O3)c2ccncc2)cc1C 19213561 CQXPBJNPMFMKOY-IQGLISFBSA-N 386.495 4.470 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCCC2)C1 19591394 MULCDAYHMKGOFU-RUZDIDTESA-N 390.527 4.051 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1 220738190 UAWUJSXITFCNHQ-LBPRGKRZSA-N 379.382 4.061 0 40 GIAB O=C(N[C@H](c1nccs1)C1CCN(C[C@H]2CC=CCC2)CC1)c1ccccn1 12365712 LTHLHTYAXXOIAC-PXNSSMCTSA-N 396.560 4.078 0 40 GIAB C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C 252463544 BQAWIDAQBDWCGH-BUVCTZPISA-N 388.504 4.100 0 40 GIAB biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)N1CC[C@@H](Oc2ccc(Br)cn2)C1 238842170 HWWLLJHFOHYLEK-CQSZACIVSA-N 396.672 4.183 0 40 GIAB O=c1c2c(nc(SCc3ccc(F)cc3)n1Cc1ccccc1)CCS2 4358750 BEMAVLULFSFMBI-UHFFFAOYSA-N 384.501 4.371 0 40 GIAB COc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCC3)cc1OC 4891982 YWVLILDRTCBKMK-UHFFFAOYSA-N 394.496 4.247 0 40 GIAB COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccc(F)cc1 4927794 SBFOYKFRYQWNGL-UHFFFAOYSA-N 399.491 4.046 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1 5259307 VTTLFAWDPKRZBA-UHFFFAOYSA-N 388.471 4.395 0 40 GIAB COc1cccc(C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)c1 22907783 BQEHBUXVVNEIKU-NRFANRHFSA-N 392.524 4.286 0 40 GIAB Cc1cccc(CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c1 33287232 SKZCZCLSBMJELY-UHFFFAOYSA-N 377.513 4.341 0 40 GIAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 13340181 ZOHLYNKOLGWSSX-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CCCN(C(=O)c2cccs2)C1 40058208 YIGCKWARMXQGAJ-ZDUSSCGKSA-N 397.327 4.224 0 40 GIAB C[C@@H](C(=O)NCc1cccs1)N1CCC(c2nc3ccccc3s2)CC1 40001154 AVBGGOFVASKFFN-AWEZNQCLSA-N 385.558 4.242 0 40 GIAB COc1ccccc1CN(CCO)C(=O)Cc1coc2ccc3ccccc3c12 40155961 PELWGTTXIHUHRC-UHFFFAOYSA-N 389.451 4.158 0 40 GIAB O=C(/C=C/c1ccccc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 17747160 OYVMSAZJGLBXOZ-FOCLMDBBSA-N 395.462 4.165 0 40 GIAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1cc(C2CC2)nc2ccccc12 29290852 XZYISASIGTVJSV-UHFFFAOYSA-N 385.467 4.487 0 40 GIAB COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)s1 70004658 DIJXYNWAOBIYHY-HNNXBMFYSA-N 396.390 4.235 0 40 GIAB Cc1ccc(-c2noc([C@H]3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1 1363165 YGJHPNPALYHQTP-HNNXBMFYSA-N 383.398 4.343 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NC1CCCCCC1 2655989 RHOZXAYXJUSNIA-UHFFFAOYSA-N 394.515 4.500 0 40 GIAB Brc1ccccc1-c1nnc(COc2ncnc3ccccc23)o1 2641428 FCFFCUKVWGUJQL-UHFFFAOYSA-N 383.205 4.021 0 40 GIAB COC(=O)c1ccoc1COC(=O)c1csc(-c2ccc(Cl)cc2)n1 32894891 NRVSFFKZRLYFIT-UHFFFAOYSA-N 377.805 4.200 0 40 GIAB C[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)Nc1cccc(C(F)(F)F)c1 6422306 UTEHBJKIIFGGSB-VIFPVBQESA-N 386.757 4.125 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1 6629898 SJTVYECKKVECTL-UHFFFAOYSA-N 399.560 4.442 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccccc2OC)cc1 6630473 BDLVUZFREBZKIO-UHFFFAOYSA-N 390.439 4.114 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1 6709383 ZJMXPTYYVNKAJP-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB CCCCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 8673915 XPRSJQPWUVYXNL-UHFFFAOYSA-N 377.535 4.140 0 40 GIAB CCOC(=O)Nc1ccc2c(c1)nc(CSc1nc(C)cc(C)n1)n2CC 12321779 FZKBWVROPCUWBW-UHFFFAOYSA-N 385.493 4.324 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)c(F)c1 12396831 VWNHDJCOPYPJDV-UHFFFAOYSA-N 376.478 4.300 0 40 GIAB COc1ccc(CNC(=O)COc2ccc(C(C)C)cc2Br)cc1 639343 NLBJVQSQYMIUFL-UHFFFAOYSA-N 392.293 4.276 0 40 GIAB CC(=O)Cn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1=O 642453 RBGGGZWNNCJWEP-UHFFFAOYSA-N 395.418 4.461 0 40 GIAB Cc1csc(=O)n1CC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 22559444 IESNWMJERIVXKF-UHFFFAOYSA-N 397.481 4.259 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1 862966 DIAXBBNLCLLGBB-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB O=C1NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C\c1ccccc1 1219181 MDLKTJWXZGUNIL-WQLSENKSSA-N 394.736 4.025 0 40 GIAB O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccccc1F 59225648 OBLCILGCPGAAPT-MFOYZWKCSA-N 381.384 4.169 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)c1C 25044295 TXYHMBBTVWXWLG-UHFFFAOYSA-N 377.463 4.262 0 40 GIAB COc1cc(NC(=O)COc2cc(C)cc(C)c2)ccc1NC(=O)c1ccco1 1411735 PRMKPCSXKVSPDT-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 3220901 BZSILABQOBCORE-UHFFFAOYSA-N 397.452 4.162 0 40 GIAB COc1ccc(-c2csc(N3N=C(C(C)C)C[C@]3(O)C(F)(F)F)n2)cc1 1415787 VMAZQVLSHCRYSJ-INIZCTEOSA-N 385.411 4.292 0 40 GIAB C[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1nc(-c2ccc(F)cc2)no1 58208699 BREJOGALEFSSBR-SNVBAGLBSA-N 379.313 4.386 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2cc(=O)oc3cc(C)ccc23)c(OC)c1 12648224 MKTIZSCBYGRSRZ-HXUWFJFHSA-N 379.456 4.456 0 40 GIAB CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 3343212 AMBLJDFZNZZKCS-IBGZPJMESA-N 384.863 4.114 0 40 GIAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)C(c1ccccc1)c1ccccc1 12920265 DDRULNATWJAMJJ-UHFFFAOYSA-N 395.466 4.446 0 40 GIAB Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O 4088880 DGLMMDGSMPMCFJ-UHFFFAOYSA-N 382.773 4.016 0 40 GIAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 4029515 OVAVSXLWDUCRCT-VQTJNVASSA-N 397.515 4.275 0 40 GIAB biogenic OC1=NC(=S)S/C1=C\c1cc(Br)c(O)c(Br)c1 26593485 NFDKYEDDYDKYIA-CLTKARDFSA-N 395.097 4.246 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1Cl 6027130 GDZCIGNHYZCJMY-UHFFFAOYSA-N 394.302 4.006 0 40 GIAB CC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O 6186776 KUQIVMXIOQUIOW-GHXNOFRVSA-N 388.272 4.371 0 40 GIAB CCc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1-c1ccccc1 9265000 SWAJEBXFRZYCBT-UHFFFAOYSA-N 390.871 4.353 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 6434786 IPNSNOSGDPIBDV-UHFFFAOYSA-N 391.798 4.161 0 40 GIAB O=C(Nc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1)c1ccco1 18213855 AZWKJYPNNGISGG-UHFFFAOYSA-N 378.403 4.476 0 40 GIAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)OC)C1 5950878 IAUAGMCWMUGRKK-LBPRGKRZSA-N 395.521 4.269 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)c3ccccc3[S@@](C)=O)cs2)cc1 7103837 VEDLWVUEESTGQV-SANMLTNESA-N 386.498 4.290 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(F)c2)c2ccccc2)c1 7513485 WNYDTKFGGIKLIA-FQEVSTJZSA-N 379.387 4.371 0 40 GIAB O=C(NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1cccs1 90591580 OZTXXMJNYGEBEL-UHFFFAOYSA-N 398.919 4.257 0 40 GIAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccnc2)cc1C 9019780 WJERTISXAYKJIF-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc2c(c1)CCC2 7822525 YBVFJKNPTOOTDN-CYBMUJFWSA-N 398.557 4.075 0 40 GIAB COc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)cc1 7843780 YEGDVTSVYLIEJA-UHFFFAOYSA-N 385.514 4.249 0 40 GIAB CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)cc1 8225705 IEAMDAKLLNHNEB-UHFFFAOYSA-N 384.526 4.362 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3ccc(Cl)nc3)ccc2Sc2ncccc21 96223454 AFUMVFQCHFSFDM-UHFFFAOYSA-N 396.859 4.124 0 40 GIAB COc1ccc(CN(Cc2ccc(-n3cncn3)cc2)C(C)(C)C)c(OC)c1 97032620 QKNPIJKAMLCTKJ-UHFFFAOYSA-N 380.492 4.085 0 40 GIAB CC1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 408708301 OYVJDZFVOVQIMW-KRWDZBQOSA-N 395.478 4.054 0 40 GIAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NC1CCCCCCC1 33608353 QUFGZXUZOBEXBL-UHFFFAOYSA-N 378.516 4.164 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)N2CCCCC2)n1 72359925 JPRCHROPESPJTD-MRXNPFEDSA-N 386.525 4.036 0 40 GIAB CC(C)NC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 72324988 NECQPVOXHFGGKI-OAQYLSRUSA-N 376.500 4.264 0 40 GIAB biogenic C[C@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)C1 224333230 OFCDHKIKRKQCEY-KRWDZBQOSA-N 386.923 4.381 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(OC)c(OC)c3)nc2c1 226283807 BFBPOMKSEFJTGW-UHFFFAOYSA-N 394.349 4.427 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)c(C)c1 225811910 YENFMUUQFZNFNS-UHFFFAOYSA-N 381.350 4.208 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)CSc3ccc(Cl)cc3)ccc21 225075598 MEJGDQKZUHRURN-UHFFFAOYSA-N 378.906 4.467 0 40 GIAB O=C(CSCc1ccccc1Cl)NCc1cccc(CN2CCCC2)c1 224591159 USNPLUOXDVOMEK-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C 225584781 GFCZQYOSGFUKJY-UHFFFAOYSA-N 383.488 4.479 0 40 GIAB COC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)ccc1OC 225762127 QMNXTXCVFJHPKK-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(Br)cc23)CC1 95642055 YQPPUGHPDWGKCR-UHFFFAOYSA-N 378.270 4.350 0 40 GIAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[C@@H]1C[C@H]2CC[C@H]1C2 257366832 RCPWLCBVWVVWJW-CFUDLLFWSA-N 396.457 4.135 0 40 GIAB Cc1nccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257215411 CPZJQCLYIIXMHF-LJQANCHMSA-N 396.878 4.385 0 40 GIAB CC(=O)NCCCCCC(=O)N1C[C@H]2CC[C@H](Cc3cccc(Cl)c3)[C@H]2C1 257311314 UIWSXXVXXSJZTL-SFHLNBCPSA-N 390.955 4.064 0 40 GIAB O=C(COc1ccccc1Cl)Nc1cc(-n2ccc3ccccc32)ncn1 90614304 YDMINYGOTRTAKT-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB C[C@H](COC(=O)C(C)(C)CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1 68605403 VBRCDYYVXBJKJI-CQSZACIVSA-N 375.396 4.374 0 40 GIAB biogenic CCn1cc(CN2CCC[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)cn1 585262691 SSVALAPCEBUXNI-KRWDZBQOSA-N 382.537 4.186 0 40 GIAB CC(C)Oc1c(F)cc(NC(=O)N2CCOc3cccc(F)c3C2)cc1F 669979896 MJKKQRIQFCVZTK-UHFFFAOYSA-N 380.366 4.318 0 40 GIAB CC[C@@H](NC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1c(C)nn(CC)c1C 12195474 ZPFLOENHRWCDIW-QGZVFWFLSA-N 381.476 4.124 0 40 GIAB O=C1CCCCC[C@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 12375495 ZKZMTUVJGSWYTM-VGSWGCGISA-N 383.875 4.224 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)c1 12789831 JUISMLKCWUPEIT-IRXDYDNUSA-N 387.549 4.255 0 40 GIAB Cc1cccnc1CN(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)[nH]c1=O 19237774 OEAOATWCTCVRHB-UHFFFAOYSA-N 389.499 4.218 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NCC)C1 19501028 KWCUICHDVXJCBF-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB COc1ccc(Cc2cc(C)nc(C3CCN(Cc4cnn(C)c4)CC3)c2)cc1 19691595 UAAPRTOKGYFBCN-UHFFFAOYSA-N 390.531 4.103 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)[nH]n2)cc1 19718358 MITHPFVNDJUYTJ-UHFFFAOYSA-N 388.471 4.182 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3O[C@H]3CCOC3)cc2F)n1 163166519 UYFHWVMLDSGXEZ-KRWDZBQOSA-N 395.434 4.048 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3ccccc3OC)C(C(=O)OC)=C2C)cc1 8085675 SJKHRUXOVPYAFQ-RGEXLXHISA-N 377.440 4.135 0 40 GIAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(CC4CC4)C[C@H]23)cc1 19557685 JPHVFILAYGFLAQ-WXFUMESZSA-N 390.527 4.035 0 40 GIAB Cc1cccc(-n2c(C)nnc2SCc2cc(=O)oc3c(C)c(O)ccc23)c1 5356940 LJPXTRYRINGYIS-UHFFFAOYSA-N 393.468 4.297 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(OC)c1 5391912 LDPZURGXOFCBJX-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 7608732 LKSOLAHQRYOTGR-MRXNPFEDSA-N 391.298 4.162 0 40 GIAB Cc1noc2ncc(C(=O)NC3C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C3)cc12 33197036 JAGNPAXVAKKSLR-NXEZZACHSA-N 395.303 4.171 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cccc(CSc2nnc(C)s2)c1 1049934 NGZGXMGMMIEDAP-UHFFFAOYSA-N 399.497 4.178 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCC(C)CC1 1093873 BDFLZMFNKYFOLP-UHFFFAOYSA-N 386.517 4.262 0 40 GIAB O=C(CSc1ccc2nnc(-c3cccs3)n2n1)c1ccc(Cl)cc1 4326830 DICSYWXUZLMTOM-UHFFFAOYSA-N 386.889 4.481 0 40 GIAB CCc1ccc(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)cc1 4356260 SNTZGNYAPMCZOG-UHFFFAOYSA-N 381.476 4.254 0 40 GIAB COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1 22504276 ZGLZEMUCFAXMGL-UHFFFAOYSA-N 395.459 4.037 0 40 GIAB Cc1cc(OC[C@H]2CCCN(C(=O)c3ccc(Br)cc3)C2)ccn1 1775971992 RFABJQUEJQOIKD-HNNXBMFYSA-N 389.293 4.084 0 40 GIAB COC(=O)c1ccc(NC(=O)Cc2cc(-c3cc4ccccc4o3)on2)cc1 23127290 DDZGJUSDLHHAMH-UHFFFAOYSA-N 376.368 4.056 0 40 GIAB O=C(NCc1ccc([C@H](O)c2ccco2)s1)c1ccccc1Br 206684841 CNLMKOJBGPISTM-MRXNPFEDSA-N 392.274 4.115 0 40 GIAB Cc1cccc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N3CCOCC3)n2)c1 9708950 GVEHYKQQKBXHGF-UHFFFAOYSA-N 390.491 4.121 0 40 GIAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C1(c2ccccc2)CCCC1 2264122 HSCFWZYSWNBUGP-UHFFFAOYSA-N 392.455 4.414 0 40 GIAB COc1ccc(NC(=O)CCCc2nc(C(C)C)no2)cc1OC1CCCC1 40132909 MVOHMCORBBGEPV-UHFFFAOYSA-N 387.480 4.484 0 40 GIAB COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 40485863 SDMPWEWIFOMZJD-OAQYLSRUSA-N 390.414 4.282 0 40 GIAB CCOc1c(Cl)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC 623330 DGIJGAMSTXFRPQ-YBEGLDIGSA-N 387.819 4.100 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c(C)c1 663910 QHOAHONPTXDNRN-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)cc1 779768 XTQWRPKVVWCTHM-QNGOZBTKSA-N 399.402 4.259 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c1 1924414 ZNIJLHQHPSZAPW-UHFFFAOYSA-N 390.468 4.124 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2)cc1 2069531 RCZMUAYFHVRENH-UHFFFAOYSA-N 393.258 4.379 0 40 GIAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCCc2ccccc21 3243990 YWDKSJXLGKNRHT-UHFFFAOYSA-N 381.447 4.160 0 40 GIAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC 3885041 KRBNMJWDYSYQPX-GXDHUFHOSA-N 391.423 4.446 0 40 GIAB COc1cccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c1OC 4479344 BYMLHJPRVLYSAR-UHFFFAOYSA-N 375.424 4.496 0 40 GIAB Cc1ccccc1-n1cnnc1SCC(=O)c1ccc(Br)cc1 4501203 SDZXZZLXSCNWLX-UHFFFAOYSA-N 388.290 4.313 0 40 GIAB Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1 4568133 MVHXEQFYJFVGQN-UHFFFAOYSA-N 392.341 4.006 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)N(C(C)=O)c2ncnn21 4816956 LIGVUTNSAYPHPH-ZWKOTPCHSA-N 382.851 4.027 0 40 GIAB Cc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccccc2)cc1 5243421 DOZFHKPYWWMICF-YKSBVNFPSA-N 382.419 4.076 0 40 GIAB CC(C)c1ccc(-c2nnn([C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2)cc1 5255362 JJYUSXUMPIVANB-GJZGRUSLSA-N 381.455 4.041 0 40 GIAB COc1ccc2c(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1 5981196 UWUVPODMTNCWFV-UHFFFAOYSA-N 378.302 4.177 0 40 GIAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3cccc(OC)c3)n2C)cc1 6963727 JQVAAWOHUMZPMX-DQRAZIAOSA-N 382.485 4.210 0 40 GIAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c(OC)c1 7033278 PTQRVVMRCMPMDW-AWEZNQCLSA-N 379.412 4.041 0 40 GIAB CCCNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12 7363347 PMAPFBDMQMQATF-UHFFFAOYSA-N 398.893 4.131 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(NC3CC3)s2)cc1 7577728 YERJKOPQJGVQGE-LLVKDONJSA-N 390.534 4.070 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1OCc1ccccc1 7687246 ZYPPVTLUYCJHMN-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 7792188 PBUAEYWJWSTEGA-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 7918877 IMLGSZHCLXRGCA-SFHVURJKSA-N 397.521 4.371 0 40 GIAB COc1cc(Br)c(CC(=O)Nc2cc(F)ccc2C)cc1OC 8060931 GKRUAKLGIGLBNN-UHFFFAOYSA-N 382.229 4.095 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NC[C@@H](c1ccco1)N1CCCCC1 8156744 HLASIRSZLZBNGM-QFIPXVFZSA-N 391.515 4.331 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1 8157161 MRDFMMDJWABTKI-HNNXBMFYSA-N 392.528 4.243 0 40 GIAB Cc1ccc(S(=O)(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 8318132 IVBXVBFFRRQQTG-UHFFFAOYSA-N 391.798 4.080 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)N(C)[C@H](C)c3nc4ccccc4s3)CC2=O)cc1 8347197 UFMKBIAJOYFICF-HZPDHXFCSA-N 393.512 4.177 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 8371553 JPARDDFZJFCWHB-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB O=C(O)COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(F)cc2)cc1 8703683 OSSBGMXDXANBAZ-OAQYLSRUSA-N 392.386 4.060 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCCSc2ccccc21 12554761 KCZSKDDZEHDSNF-UHFFFAOYSA-N 383.542 4.257 0 40 GIAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N[C@@H]1CCCC[C@H]1C(F)(F)F 12775879 IPLBPPXGIYGMNF-MIJBNRBISA-N 380.410 4.064 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)cc1 12855500 MTWPEMVBDJEVRW-UHFFFAOYSA-N 378.438 4.406 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4F)cc3)nn2)n1 13009646 BFOTYLLYXRYFIQ-UHFFFAOYSA-N 388.406 4.106 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCOc4ccccc43)c12 14808996 SWUMHNNEVIMGFH-IBGZPJMESA-N 398.466 4.197 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nnnn32)c(C)c1 15866234 OWTYXQJOAUMWKG-DLBZAZTESA-N 384.281 4.199 0 40 GIAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(SC)nn32)cc1OC 17077796 BRGRHDRTLIZTGY-INIZCTEOSA-N 380.473 4.073 0 40 GIAB CC(C)CC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19446206 BVUKSHZZQHALPI-RUZDIDTESA-N 392.543 4.249 0 40 GIAB C[C@@H](NC(=O)CCn1ccnc1-c1ccccc1)c1nc2ccccc2s1 19459858 RHVSNMIMCDHOTL-OAHLLOKOSA-N 376.485 4.427 0 40 GIAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1nncs1 21215092 XNZDPKNHPROCDD-UHFFFAOYSA-N 395.875 4.225 0 40 GIAB CCN(CC)CCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 22075763 KBDYJTBNKDBWHD-UHFFFAOYSA-N 394.918 4.498 0 40 GIAB O=C(NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 22195735 DRSWGOXEEPJOFL-UHFFFAOYSA-N 383.801 4.153 0 40 GIAB Cc1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCCC2)cc1 22852351 QXWNZCRLPXBUEP-MRXNPFEDSA-N 380.473 4.250 0 40 GIAB COc1cc2c(cc1NC(=O)CN(C)C(=O)c1ccccc1)oc1ccccc12 28492668 USHMTUUHOQBOFN-UHFFFAOYSA-N 388.423 4.305 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2COc2ccccc2)cc1 30862016 IZLIBUMKIWWHGW-UHFFFAOYSA-N 388.467 4.285 0 40 GIAB C[C@H](OC(=O)c1ccccc1SC(F)F)C(=O)N1CCc2ccccc2C1 32672323 ILUSAAQOLHFGQI-ZDUSSCGKSA-N 391.439 4.132 0 40 GIAB Cc1nc(C)c(-c2nnc(SCCC(=O)Nc3ccccc3F)o2)s1 32752712 DMDHBPAQZHDYQY-UHFFFAOYSA-N 378.454 4.070 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1cccc(Cl)c1 32960615 HWFZGIRJDUDIEZ-BLLLJJGKSA-N 378.881 4.044 0 40 GIAB CCOc1nc2ccccc2nc1N1CCC(C(=O)Nc2ccccc2C)CC1 33088321 HRVISGJPIXYJDM-UHFFFAOYSA-N 390.487 4.192 0 40 GIAB C[C@H]1CN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C[C@H](C)O1 35347555 PRIUSAKWLFGHOY-GKZKBREXSA-N 399.575 4.003 0 40 GIAB O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 36293906 KBGSRCCFSIWOBR-UHFFFAOYSA-N 393.892 4.073 0 40 GIAB CCCn1ncc2c(C(=O)Nc3ccc(-n4cccn4)cc3)cc(C3CC3)nc21 36616558 OMJAGFNJYCQSBL-UHFFFAOYSA-N 386.459 4.157 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 44933147 TULIAJBVIRCGBA-LPHOPBHVSA-N 386.923 4.438 0 40 GIAB O=C(NCc1ccc(OC(F)F)cc1)Nc1cc2c(cc1Cl)OCCO2 48332153 JGNUXVPJOBUSET-UHFFFAOYSA-N 384.766 4.034 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)NCC(C)(C)c2ccc(Cl)cc2)cs1 56020185 BUKCVVHTSMABQK-UHFFFAOYSA-N 393.940 4.028 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)c1 56380097 DBBFROYAKBNYOD-UHFFFAOYSA-N 389.242 4.390 0 40 GIAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@H]1CCCN1C(=O)C1CC1 58055583 BKSXTDJFAJJUFL-GOSISDBHSA-N 391.496 4.303 0 40 GIAB Clc1cc(CSc2nnc(NC[C@@H]3CCCO3)s2)cc(Cl)n1 58333175 VHGYAOFEHQMBRS-VIFPVBQESA-N 377.322 4.123 0 40 GIAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)c1cc(Cl)nc(N)n1 58404421 GEMLCOWIDXJSEO-ZDUSSCGKSA-N 378.867 4.249 0 40 GIAB Cc1cn2cc(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)ccc2n1 69441824 RPQGQHZGUBBMFM-UHFFFAOYSA-N 382.370 4.147 0 40 GIAB O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(NC(=O)N2CCCCCC2)cc1 70037685 XGQREMZXFZPGSL-UHFFFAOYSA-N 393.487 4.211 0 40 GIAB Cc1cc(C(=O)CN2CCO[C@H](c3ccccc3)C2)c(C)n1Cc1ccccc1 71811758 OSJSCUWXLVFMOO-VWLOTQADSA-N 388.511 4.409 0 40 GIAB c1ccc(-c2nnc([C@@H]3CC34CCN(c3ncnc5ccccc35)CC4)o2)cc1 71889466 NOEHTAQBZVKAJY-SFHVURJKSA-N 383.455 4.454 0 40 GIAB c1ccc(-c2nnc([C@H]3CC34CCN(c3ncnc5ccccc35)CC4)o2)cc1 71889467 NOEHTAQBZVKAJY-GOSISDBHSA-N 383.455 4.454 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCN(C3CCCCC3)C2)c(OC)c1 72312737 PALRWKDXEPKPEB-UTKZUKDTSA-N 386.536 4.022 0 40 GIAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CCCCC2)C12CCCCC2 72325066 FOFZNQVLBOHPOK-NRFANRHFSA-N 398.547 4.024 0 40 GIAB biogenic Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)cnc1-c1ccncc1 72343216 YUVJKINSEWCNDN-UHFFFAOYSA-N 389.434 4.273 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc(OC)c2)C1 72352499 QVFOQOSPRUFGPY-INIZCTEOSA-N 380.513 4.259 0 40 GIAB CC(C)(C(=O)NCCOc1ccc(F)c(F)c1)c1cccc(Br)c1 78606887 MVIXTZOHQHOGEH-UHFFFAOYSA-N 398.247 4.200 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cc2ccccc2cc1O 78770617 COVGLMWMARIONV-UHFFFAOYSA-N 393.830 4.221 0 40 GIAB Cc1c(C(=O)N(CC2CC2)c2ccccc2)nnn1-c1cccc2ncccc12 79053741 QSUPOOFVWMRTRH-UHFFFAOYSA-N 383.455 4.181 0 40 GIAB C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-c2ccccc2)n1C 89920290 XQJJABABXITPRJ-DLBZAZTESA-N 397.519 4.067 0 40 GIAB Cc1cccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c1C 97994279 IKEZYTXODACMPF-XSFVSMFZSA-N 385.427 4.187 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)cc1 100251699 NRDVZAZQEPQUAK-BTYIYWSLSA-N 398.532 4.176 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)cc1 102441702 KTYHINSFOQDPPD-CTHIEXCLSA-N 379.508 4.121 0 40 GIAB Cc1cc2ncc(CCCNC(=O)CCc3ccc(Cl)c(Cl)c3)cn2n1 206821243 SECAXKPUPAQOEY-UHFFFAOYSA-N 391.302 4.026 0 40 GIAB CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1 217456151 YXNUXRGSTBONJR-OAHLLOKOSA-N 394.537 4.154 0 40 GIAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1 223882704 WEVOANVJZFDUAO-RTBURBONSA-N 380.542 4.386 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)C1(c3ccccc3)CCOCC1)CC(C)(C)O2 224213157 ZUXGPPOYMNDAHP-FQEVSTJZSA-N 379.500 4.462 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224528734 QFOPFPSXSDDPIP-XNTDXEJSSA-N 396.443 4.278 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1ccccc1CN1CCCCC1 224837563 PDCSQPYOUZBDOW-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(F)c(C)c2)c2ccccc2O1 225601450 XQOKISQFNPLWPC-SFHVURJKSA-N 377.481 4.495 0 40 GIAB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cc1C(=O)OC 225831349 ZSYLFUCGYIVEFI-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB O=C(O)/C=C/c1ccc(Br)c(NC(=S)Nc2ccccc2)c1 226345806 CWHWQVBHBBCITC-VQHVLOKHSA-N 377.263 4.356 0 40 GIAB CSc1ccc(/C=C/C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1 245053419 OTQYRIJBEOQGFS-UHFFFAOYSA-N 381.545 4.158 0 40 GIAB O=C(c1ccnnc1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257316263 VEWGKDKBDDKVMN-GOSISDBHSA-N 382.851 4.076 0 40 GIAB Cc1ccsc1CN1CC[C@@]2(C1)CN(C(=O)c1ccsc1)c1cccnc12 306144670 ZLSNUVBBXYFKPW-OAQYLSRUSA-N 395.553 4.317 0 40 GIAB O=C(c1c[nH]c2ccccc12)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390829612 FJJMNZHQTNFFFE-UHFFFAOYSA-N 390.409 4.468 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)SCc2ccccc2)sc2c1CCC2 408564623 YVZGUWSEOLTQRE-GFCCVEGCSA-N 375.515 4.284 0 40 GIAB CCCCC(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643551270 YQVBGCLJBBDNHP-CTNGQTDRSA-N 386.536 4.261 0 40 GIAB Cc1csc([C@H](C)NC(=O)N2CCO[C@H](c3cccc(Cl)c3)[C@H]2C)n1 660553777 GCLXDOJZDHRAJQ-ZENOOKHLSA-N 379.913 4.338 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccc(C)cc2)cc1 1377650 YHIRNVRDJPVQOX-FRIKZZABSA-N 378.516 4.319 0 40 GIAB Cc1cccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C 1786161 UOCPHVUTMFDBMW-UHFFFAOYSA-N 375.255 4.388 0 40 GIAB CC(=O)c1cccc(NC(=O)CCCCC(=O)Nc2cccc(C(C)=O)c2)c1 2133453 JGEHDJYSGKEXTC-UHFFFAOYSA-N 380.444 4.229 0 40 GIAB Cc1cc(NC(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)no1 2649778 UOIKITBXZBVFJG-UHFFFAOYSA-N 397.504 4.342 0 40 GIAB C[C@@H]1CCc2c(sc3ncn4nc(COc5ccc(F)cc5F)nc4c23)C1 2789622 BOCULRXPSVSQPE-SNVBAGLBSA-N 386.427 4.321 0 40 GIAB Cc1c(Br)c(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)nn1C 2804539 HDJKLVIKSLXNNF-UHFFFAOYSA-N 387.159 4.227 0 40 GIAB Cc1ccc(C)c(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 3331425 LJOJWAYWHSFPQI-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB COc1ccc(CCNC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC 3362956 AYEQOOMEPOTZOP-UHFFFAOYSA-N 391.467 4.109 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2)nc2cc(Cl)ccc2c1=O 3370575 NJZJGRUDLWPUOZ-UHFFFAOYSA-N 387.892 4.191 0 40 GIAB COc1ccc([C@H]2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC 4327063 YMTLZDIQSYWFLZ-NRFANRHFSA-N 392.480 4.047 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)cc1 4518665 NOLZGLOUBZEQNG-UHFFFAOYSA-N 395.532 4.478 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)ccc21 4649516 VRMKDCATTDCWQO-NSHDSACASA-N 393.270 4.308 0 40 GIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@@H]1COc2ccccc2O1 4674886 AZNBPLJFVHNTNT-KRWDZBQOSA-N 398.311 4.183 0 40 GIAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc(C(F)(F)F)c1 5205586 SMFJXEOVLWLVAV-UHFFFAOYSA-N 377.362 4.392 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1 5375274 ZBZYKFAKVUVIKA-UHFFFAOYSA-N 390.530 4.018 0 40 GIAB C[C@@H]1S[C@@]2(C(=O)Nc3ccc(Cl)cc32)N(c2ccc(Cl)cc2)C1=O 5760078 LFRJZJZRKNOYKS-XYZCENFISA-N 379.268 4.267 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)cc1Cl 6057491 HSPMQTHZYZKKNJ-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(C)c1 6062036 GARIUOIAGGRJEP-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB COc1cc(Cl)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 6324836 KUVFUCFTCPCPGD-PCBILBORSA-N 382.913 4.446 0 40 GIAB Cc1noc(C)c1CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 6550957 QDYYHIOCAQFZRI-UHFFFAOYSA-N 381.457 4.400 0 40 GIAB O=c1c2ccccc2n2c(-c3cccc(F)c3)nnc2n1Cc1ccc(F)cc1 6781191 IGVWAXBQJRGKTL-UHFFFAOYSA-N 388.377 4.038 0 40 GIAB Cn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1F 7087589 WBKIZABBMQRTQO-SFHVURJKSA-N 396.491 4.077 0 40 GIAB NC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1 7687250 MKBWPZOXQPMAEZ-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB CC(C)c1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc(F)c2)cc1 7876361 BFIAPXIFOLIOMH-CYBMUJFWSA-N 385.468 4.044 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1 8117239 IOYODDNICHRCDL-UHFFFAOYSA-N 386.451 4.263 0 40 GIAB CCCCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1OC 8413892 CQQBGBRGPVYHOL-UHFFFAOYSA-N 398.503 4.202 0 40 GIAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(Oc2ccccc2)c1 8429271 QMHHIHHZUNKWEK-FQEVSTJZSA-N 378.428 4.465 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N1CCCCC1 8497107 AUBMWBQXWZORLH-LJQANCHMSA-N 396.487 4.117 0 40 GIAB COc1ccc(-c2nnc(CSc3nnc(C)n3-c3cccc(C)c3)o2)cc1 8726089 DHNRVYKCDVRYAB-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(-c4cccnc4)nc3c12 9341660 WBGNOSHNSKTNIT-UHFFFAOYSA-N 397.467 4.357 0 40 GIAB O=C(COc1ccccc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1 10254326 FMPBAZJKMRJJEX-UHFFFAOYSA-N 393.443 4.443 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)N(Cc1ccco1)Cc1cccs1 10356573 DTBCESSAPWWBRE-UHFFFAOYSA-N 380.473 4.172 0 40 GIAB O=C(N[C@@H](c1ccccc1)C1CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 11214863 IQXZSCPMDCJYLA-PSVMIJIFSA-N 388.511 4.206 0 40 GIAB COc1cccc(CC(=O)N[C@H](CC(C)C)c2nc3cccnc3n2C(C)C)c1 12114113 UFCCGXBTDUFBDY-HXUWFJFHSA-N 394.519 4.467 0 40 GIAB COc1ccc(-c2nc(NCc3ccccc3F)ncc2-c2ncc[nH]2)cc1 12221400 GJOQDDVIQMZXMI-UHFFFAOYSA-N 375.407 4.294 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCCOc2ccccc2F)c1 12688169 WAPOBFPSZDJOCL-UHFFFAOYSA-N 375.396 4.409 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3cc(C)n(C[C@@H]4CCCO4)c3C)cs2)cn1 12763920 TXQHXIDQNXZHGT-KRWDZBQOSA-N 396.516 4.363 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCC(C(=O)Nc2ccccc2)CC1 12806121 ZBPJMQLZUPWDBJ-INIZCTEOSA-N 399.922 4.326 0 40 GIAB COc1ccccc1-c1nn(CN2CCc3sccc3[C@@H]2C)c(=S)n1C 12910581 NPFMMCDCSCBMLV-ZDUSSCGKSA-N 386.546 4.265 0 40 GIAB Cc1ccc([C@]2(C)NC(=O)N(Cc3ncc(-c4ccc(Cl)cc4)o3)C2=O)cc1 12940631 HMABIDQTPZOFEN-NRFANRHFSA-N 395.846 4.271 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC 13039877 ZHLUIFIKYPFAJG-LBPRGKRZSA-N 397.302 4.470 0 40 GIAB COC(=O)c1ccccc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C 13331370 JUXSYPTZCLSVCG-UHFFFAOYSA-N 396.422 4.118 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)C[C@@H](C)O1 14121456 SCOHATSPZLSAHF-TXEJJXNPSA-N 399.438 4.023 0 40 GIAB COc1ccc(C(=O)C2CCN(Cc3ncc(-c4ccccc4)o3)CC2)cc1 14325890 WTFVVKQDMFGBPK-UHFFFAOYSA-N 376.456 4.445 0 40 GIAB CC[C@H](C(=O)Nc1ccc(F)cc1)N1CCC(C(=O)c2ccc(OC)cc2)CC1 14327546 YLYWAKXQUHVNAX-OAQYLSRUSA-N 398.478 4.146 0 40 GIAB COc1ccccc1-c1c(C)nn2c3c(nnc12)C(=O)C[C@H](c1cccs1)C3 14607719 RGNJUMDCINOJFL-CYBMUJFWSA-N 390.468 4.083 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1N1CCCC1=O 14671477 TUUXKBATASESEA-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 16142125 MCWPFTLRRHKWIS-ICSRJNTNSA-N 396.512 4.252 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 16147715 NFHWUWRWQXVDPF-UHFFFAOYSA-N 384.476 4.493 0 40 GIAB CCOc1ccccc1N[C@@H](NC(=O)c1ccco1)C(=O)c1ccc(Cl)cc1 16713514 JGTUXDRIVZHXLK-FQEVSTJZSA-N 398.846 4.383 0 40 GIAB O=C(OCc1nc(-c2ccsc2)no1)c1csc(NCc2ccccc2)n1 17108126 MCJXGLYICUELIV-UHFFFAOYSA-N 398.469 4.224 0 40 GIAB CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc(C)c(C)cc3C)c2)nn1 17315634 OCQISBQDXJTWJD-UHFFFAOYSA-N 397.500 4.268 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)c1nc2ccccc2c(=O)[nH]1 18222178 GEYAZLAAEQBCAM-NSHDSACASA-N 397.891 4.225 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCCCC[C@H]2c2cc(C)no2)no1 19120154 QZVWSDAGUUMFTE-KRWDZBQOSA-N 381.432 4.404 0 40 GIAB COc1ccc(-n2ncc3c2C[C@@H]2CC[C@H]3N2Cc2cccc(OC)c2)cc1 19558906 TUGXIERRCDJQCM-PGRDOPGGSA-N 375.472 4.151 0 40 GIAB O=C1[C@@H](C2CCN(Cc3cccnc3)CC2)CCCCN1Cc1ccccc1 19703730 UOLNSNZEVZMPIZ-HSZRJFAPSA-N 377.532 4.123 0 40 GIAB C[C@@H]1Cc2cc(CN(C)C(=O)c3cc(-n4cccn4)ccc3Cl)ccc2O1 19715140 ACFBMEFVXBSZNZ-CQSZACIVSA-N 381.863 4.121 0 40 GIAB CCCCCCOc1ccccc1[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O 19811460 DCZIEVIGLHGNOE-UHFFFAOYSA-N 384.480 4.300 0 40 GIAB COc1ccc(NCc2nc3scc(-c4ccc(OC)cc4)c3c(=O)[nH]2)cc1 19926600 GCJVYLANASTFAN-UHFFFAOYSA-N 393.468 4.281 0 40 GIAB C[C@@H](C(=O)Nc1ccc(F)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095462 BROWJMRRCWKEKA-HNNXBMFYSA-N 391.446 4.128 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccccc2Cl)CC1 20612059 XMJWBFSKEILUNB-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB COc1ccccc1NC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1 21538865 HHPMBILYHJSZDV-UHFFFAOYSA-N 394.500 4.069 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Cc1cccc2ccccc12)N1CCCC1 22679697 AHODAOVBLLADJQ-HSZRJFAPSA-N 388.511 4.344 0 40 GIAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1 22980908 PVNSBNZAMJPLIO-UHFFFAOYSA-N 388.514 4.183 0 40 GIAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C 23039953 JTMNVXTZWDUJDR-BDJLRTHQSA-N 380.282 4.397 0 40 GIAB Cc1ccc(-c2noc(CN3CCN(Cc4ccc(Cl)s4)CC3)n2)cc1 23257617 WXECEVYGNPLPDD-UHFFFAOYSA-N 388.924 4.078 0 40 GIAB COc1ccccc1CNC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 23393946 DKCHAWFTGZTTGP-UHFFFAOYSA-N 379.460 4.118 0 40 GIAB CN([C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1OC(F)(F)F 23399550 KJGNLNMJSZDCQY-OAHLLOKOSA-N 385.407 4.283 0 40 GIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)c1ccccc1 23455984 ACXCMIXCPXBZFD-UHFFFAOYSA-N 375.350 4.176 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@@H]1c1ccc(F)cc1 25372828 UYNNOBWQMRNVFA-GFCCVEGCSA-N 390.299 4.176 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 27584695 WQZJERCSHWANEJ-UHFFFAOYSA-N 394.362 4.100 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Oc1ccc(N2CCCC2=O)cc1 28257067 OYJMQHKJAVWQIE-UHFFFAOYSA-N 396.443 4.224 0 40 GIAB O=C(CSc1noc(-c2cccc(Br)c2)n1)c1ccccc1 28526991 ODNXIYFMZXNZKT-UHFFFAOYSA-N 375.247 4.474 0 40 GIAB Cc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)[nH]c2cc1C 31870832 BBORRUJYQJABHV-UHFFFAOYSA-N 381.910 4.231 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3ccc(Cl)cc32)c1 32088817 DNGVGUHWXLJKEZ-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1ccccc1Cl 33317708 LJVAULUBNVVZQV-LJQANCHMSA-N 383.879 4.452 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCc3ccccc3C2)cc1 35380422 BKEVKWYROZUGGS-UHFFFAOYSA-N 392.524 4.348 0 40 GIAB CCc1c(C(=O)N(C)c2nc3ccccc3s2)cnn1-c1ccc(F)cc1 36393123 ZKWCWCAGLTUTFD-UHFFFAOYSA-N 380.448 4.460 0 40 GIAB CCc1cc2c(CSc3nc(-c4ccccc4)n[nH]3)cc(=O)oc2cc1O 36819071 QQTBOEYZFHKCSX-UHFFFAOYSA-N 379.441 4.138 0 40 GIAB Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 38715136 RXMCFKPCYMYJAH-UHFFFAOYSA-N 384.395 4.253 0 40 GIAB CCOc1ccc(CCNC(=O)c2cn(CC)c3ccccc23)cc1OCC 39998407 INSLWVZWOMMAQQ-UHFFFAOYSA-N 380.488 4.431 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)SCc2nc(-c3cccs3)no2)cc1 40067221 VQBCIGCSVGJHLW-LBPRGKRZSA-N 387.486 4.261 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3nc(N4CCCC4)ncc3Cl)c2)cs1 40119546 NTDXXYUQEIQESY-UHFFFAOYSA-N 399.907 4.414 0 40 GIAB O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128460 XRKIHXOKSSNPSP-NSHDSACASA-N 385.336 4.234 0 40 GIAB CC(C)Sc1ncccc1C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1 40139187 UGGKLOCFQUJCFT-UHFFFAOYSA-N 398.532 4.008 0 40 GIAB Cc1nc2nc3ccn(C4CCCCCC4)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398546 SFILYSKRPRLLPM-UHFFFAOYSA-N 391.450 4.449 0 40 GIAB COC(=O)C1(NC(=O)c2ccc(C3SCCS3)cc2)CCC(C)CC1 46822273 LRRLQTRYWHVRDQ-UHFFFAOYSA-N 379.547 4.017 0 40 GIAB O=S(=O)(Nc1ccccc1NCC(F)(F)F)c1ccccc1C(F)(F)F 58101934 BDQOJYXEJDJRAT-UHFFFAOYSA-N 398.328 4.480 0 40 GIAB O=C(c1ccc(Br)o1)N(CCc1ccccc1)Cc1ccccn1 61974292 VBUQGGKFZOQSKJ-UHFFFAOYSA-N 385.261 4.322 0 40 GIAB COc1cccc(NC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)c1 67257269 AEDOQNWPFBFVBS-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1 70871750 PWHACHWXBNJGGX-YCABEKBOSA-N 389.430 4.364 0 40 GIAB CC[C@H](Sc1nc2sc3c(c2c(=O)n1[C@H](C)CC)CCCCC3)C(N)=O 72086291 HRAUOYKNBXTRBF-YPMHNXCESA-N 393.578 4.054 0 40 GIAB Cn1ccc(C(=O)N2CCC(c3cccc(Cc4ccc(Cl)cc4)n3)CC2)n1 72349926 OTSCNYUVEVMPCI-UHFFFAOYSA-N 394.906 4.079 0 40 GIAB COc1ccccc1OCCc1cc([C@H]2CCN(Cc3ccc(F)cc3)C2)n[nH]1 72371210 COINSKNOAXSZFE-SFHVURJKSA-N 395.478 4.168 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCn1ccc3c(Cl)cccc31)CC2 72403710 LRHPJFATBRVOHZ-UHFFFAOYSA-N 398.890 4.287 0 40 GIAB CCCc1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)sc1C 78800728 KIFHYEZABAXSEI-UHFFFAOYSA-N 383.517 4.129 0 40 GIAB CCN(CC)CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cnc2N(C)C)cc1 91695569 OKFOUNFFXNZGDT-UHFFFAOYSA-N 394.441 4.114 0 40 GIAB Cc1nc(CSc2ccc(C(=O)NCC3(CCO)CCC3)cc2)cs1 95429404 ZXHBCSAZKDLCFA-UHFFFAOYSA-N 376.547 4.026 0 40 GIAB COc1ccc(C(=O)N[C@]2(CO)C[C@@H](C)CC(C)(C)C2)cc1-c1ccccn1 95940632 KMMLWRPMIRIXNV-QMHKHESXSA-N 382.504 4.064 0 40 GIAB O=C(COc1ccc2occ(C(=O)c3ccco3)c2c1)Nc1ccc(F)cc1 96184225 XNTJKAHCRALBMW-UHFFFAOYSA-N 379.343 4.413 0 40 GIAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 102748750 QOYHOFGUUCNIKW-DNVJHFABSA-N 398.462 4.355 0 40 GIAB Cc1noc(C)c1CCNC(=O)N1CC=C(c2c(C)[nH]c3ccccc23)CC1 107395207 UPNFJDPUMHHBIH-UHFFFAOYSA-N 378.476 4.123 0 40 GIAB CCOc1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219468490 KWRDLCUQGYASKV-UHFFFAOYSA-N 388.467 4.295 0 40 GIAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)nc1 222591803 FYBOVJHZYROGGX-BEVDRBHNSA-N 375.501 4.165 0 40 GIAB COc1cc(CNC(=O)COc2ccccc2C(C)(C)C)ccc1OC(C)C 222796134 BUQHKEWCCVBYAL-UHFFFAOYSA-N 385.504 4.475 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCCCc2ccc(OC)c(OC)c2)cc1 222897587 VWUTZPYNVNFFCU-HXUWFJFHSA-N 385.504 4.173 0 40 GIAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccccc2)CC1 222910538 HMUAKNQUZQCXRA-QFIPXVFZSA-N 380.532 4.490 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)n1-c1cccnc1 222912768 KMQVSCNPIVYPPW-NHCUHLMSSA-N 391.544 4.204 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(F)c1)c1ccc2c(c1)CCCC2 223094489 JTUZHEKUPGLZQM-LJQANCHMSA-N 377.481 4.143 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223710637 YXXWJCOHFDFFTQ-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(OC)cc1 225489728 OZAOCGAZXWPHDL-IBGZPJMESA-N 383.517 4.260 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@@H](C)COc2ccccc2C)c1C 225636600 COGLRAIUCLGMOT-HNNXBMFYSA-N 386.517 4.234 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(CC)cc3)n2)cc1 225830038 XLOTWMKBYCVXKB-UHFFFAOYSA-N 382.489 4.184 0 40 GIAB CCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC(C)CC1 225834269 MXGYCGFOAQJCCD-UHFFFAOYSA-N 377.481 4.184 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@@H]21 257250890 JOLPDACHRNZXIW-NXNVCVFFSA-N 375.465 4.019 0 40 GIAB O=C(c1cccnc1)N1CCC(CCc2ccnc(Nc3ccccn3)c2)CC1 257258915 KWBSJYUHUFNTBG-UHFFFAOYSA-N 387.487 4.100 0 40 GIAB COc1cccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c1OC(C)C 260775174 PPWNVTGPKAKARE-NIKGAXFTSA-N 383.517 4.467 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)NC3CCCCC3)sc2n1 408622488 QQZBCTRPTAIWQT-UHFFFAOYSA-N 390.578 4.466 0 40 GIAB COCc1cccc(-c2cnc3n2CCN(C(=O)CC2CCCCC2)CC3)c1 585111399 SERDLIINEPQPGF-UHFFFAOYSA-N 381.520 4.052 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@H]3OCCc4ccccc43)c12 603134760 RHGDBYQWKQUUTQ-OAQYLSRUSA-N 399.450 4.242 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1C[C@H]2C[C@H]2C1 628503119 YTYTUHNVDLYMRY-GASCZTMLSA-N 398.388 4.045 0 40 GIAB CNc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2C)nc1 1565846765 JFTRIURLWCVMNZ-UHFFFAOYSA-N 377.492 4.476 0 40 GIAB CN(C(=O)OC(C)(C)C)C1CC(C(=O)N2CCC[C@](F)(c3ccccc3)C2)C1 1587616377 BLYUCONVMYGWFD-CWZMJNCASA-N 390.499 4.119 0 40 GIAB CN(C)C(=O)COc1ccc(NC(=O)c2cc3c(s2)CCCCCC3)cc1 29233345 UJSAZSVYBICKLE-UHFFFAOYSA-N 386.517 4.126 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1 2582278 GHEPDUUNXOYYSJ-UHFFFAOYSA-N 383.345 4.078 0 40 GIAB CCC[C@@H](Nc1ncnc2c1c(Br)nn2C)c1ccc(F)cc1F 79101720 UYIOAHZZQBSEQI-GFCCVEGCSA-N 396.239 4.357 0 40 GIAB CCCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C(=O)OC 872012 MFFFTZXSRKPSAS-UHFFFAOYSA-N 388.489 4.451 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1C 101916003 BESSHPKFUDPDNJ-SFTDATJTSA-N 391.467 4.245 0 40 GIAB O=C(CSc1nnc2sc3ccccc3n12)N[C@H]1CCCc2ccccc21 3495518 DNJMHESOCZPVDQ-HNNXBMFYSA-N 394.525 4.230 0 40 GIAB O=C(COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccccc1 21543323 LQZYPOCSPHAYIU-JOCHJYFZSA-N 386.403 4.181 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)O 7603072 IBWFSPZTXZBZKO-MFOYZWKCSA-N 387.413 4.071 0 40 GIAB Cc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 7939761 DDSRUIDUGVKTGQ-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1C 2618673 RUAPKTUSIJAUDD-UHFFFAOYSA-N 392.484 4.458 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102412890 BOQNATXPGVVNDC-RTBURBONSA-N 382.504 4.213 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1cc(Br)ccc1OC 8132534 WWZNPRJZQQPXGF-UHFFFAOYSA-N 384.295 4.129 0 40 GIAB O=C(OCC(=O)c1ccc2c(c1)-c1ccccc1C2)C1=Cc2cccc(O)c2OC1 32933293 CFRKYJHSAHIKOV-UHFFFAOYSA-N 398.414 4.165 0 40 GIAB CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)N(C)c2ncc(-c3ccccc3)s2)C1 89942130 DXCAWPOMWAPZOF-WBVHZDCISA-N 385.533 4.058 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2cccs2)CC1 33028234 DDLPOAYEVVEITE-SFHVURJKSA-N 396.512 4.058 0 40 GIAB Cc1ccc(SCCNC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 9062888 WNLLXLCZZQMGTF-UHFFFAOYSA-N 382.573 4.424 0 40 GIAB COc1cccc(C(=O)Oc2ccccc2OC(=O)c2cccc(OC)c2)c1 2749106 YJFLUGDRPOWOEY-UHFFFAOYSA-N 378.380 4.142 0 40 GIAB C[C@@H]1CCCN(CCCCNC(=O)C2(c3ccc(Br)cc3)CC2)C1 46990603 WOUPCGWMJINSDO-MRXNPFEDSA-N 393.369 4.109 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(Cc2cccs2)c1C 12372579 YALMFZZGGPAVBZ-UHFFFAOYSA-N 380.922 4.283 0 40 GIAB CC1CCN(S(=O)(=O)c2cc(Cl)c(Br)cc2Cl)CC1 54363462 FBXHBKAXDXYTEA-UHFFFAOYSA-N 387.126 4.177 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1 23639449 LKCXYONAAMYNPF-UHFFFAOYSA-N 395.934 4.488 0 40 GIAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1ccc(C3CCCCC3)cc1)C2=O 58173580 YCDIDHSWEXEFMF-QMHKHESXSA-N 382.504 4.418 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1 1400391 BIEAZCHWSHQVPN-UHFFFAOYSA-N 387.407 4.358 0 40 GIAB CC(=O)Nc1sc(NC(=O)COc2ccc(F)cc2)nc1-c1ccc(C)cc1 35671524 JJDXJSCQQVIUEA-UHFFFAOYSA-N 399.447 4.234 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1ccccc1CN1CCCC1 24189980 ZQTQBUBJTZJQTC-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nnc2ccc3ccccc3n12 1924282 BSAIWVRHJUVBBU-UHFFFAOYSA-N 378.457 4.012 0 40 GIAB CC(C)CN(CC(C)C)Cn1nc([C@@H]2COc3ccccc3O2)oc1=S 3230938 KRRQOSDOCZPPHA-KRWDZBQOSA-N 377.510 4.290 0 40 GIAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1CCCO1 28284587 NMLXXAJHXZFERL-INIZCTEOSA-N 389.473 4.108 0 40 GIAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C)c2OC)c1 408627980 OYRBCUWFOVDSIM-UHFFFAOYSA-N 399.516 4.259 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N(Cc1ccccc1)C(C)C 3424471 HLVBPDKKPHKXGU-UHFFFAOYSA-N 394.544 4.413 0 40 GIAB Cn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccc(F)cc1 8427882 KLLCCWJZSWFCKB-UHFFFAOYSA-N 391.855 4.338 0 40 GIAB CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)o2)cc1 5219806 GFNNYFFFDQWZRZ-UHFFFAOYSA-N 398.513 4.396 0 40 GIAB COc1cccc([C@H]2NC(=S)NC(C)=C2c2nc(-c3ccc(C)cc3)no2)c1 4483838 OVODZYPADGKIDR-GOSISDBHSA-N 392.484 4.004 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 17333226 KQOOKMSVDJGYDP-UHFFFAOYSA-N 387.483 4.401 0 40 GIAB Cc1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)no1 5361371 HTUXKDBMHDPFPY-UHFFFAOYSA-N 392.484 4.306 0 40 GIAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1(C)C 14198741 MYCWWQMJQICQQQ-AEFFLSMTSA-N 396.487 4.082 0 40 GIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC(Cc2ccccc2)CC1 14197802 SDNXRZHMNQJSSN-UHFFFAOYSA-N 398.890 4.119 0 40 GIAB O=C(O)c1cc(-c2cccc3c2OCCO3)nc2ccc(Br)cc12 4603457 GWXYINJHQFJAJT-UHFFFAOYSA-N 386.201 4.134 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2)cc1 5505251 WEUOQKLGNGJLGM-IBGZPJMESA-N 392.528 4.490 0 40 GIAB COc1ccc(CNC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 5937970 DDZBZJMLKYSTRN-UHFFFAOYSA-N 375.428 4.269 0 40 GIAB Cc1nc(SCC(=O)c2ccc3c(c2)CC(=O)N3C)n(C2CCCC2)c1C 7178874 RVNAIMNMPWZPPL-UHFFFAOYSA-N 383.517 4.109 0 40 GIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1)c1cccs1 8987072 KDIKRIOQUBAZDP-LJQANCHMSA-N 389.480 4.209 0 40 GIAB CCc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1 408564542 ZIQQASHKSOVIDZ-UHFFFAOYSA-N 387.505 4.068 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9053349 AHPGJPDJRYHZKB-MRXNPFEDSA-N 381.863 4.312 0 40 GIAB O=C(c1ccccc1)c1ccc(CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 9184216 UKZPGSKWIUHPDZ-UHFFFAOYSA-N 399.475 4.355 0 40 GIAB C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27634398 ATLJNLYIJOCWJE-VRLFRWBSSA-N 384.516 4.258 0 40 GIAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccncc1 9462893 FLERGQYFDDMAQM-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1nc2ccccc2o1 9582444 IYWQTGMFKIFXOL-BUHFOSPRSA-N 386.455 4.302 0 40 GIAB COCC(=O)n1nc(-c2cccs2)nc1NCc1c(Cl)cccc1Cl 9667653 JQXMSNDFZDZFMX-UHFFFAOYSA-N 397.287 4.212 0 40 GIAB C[C@H](OC(=O)Cc1cccc2ccccc12)c1c(F)cccc1-n1cncn1 97212696 CIVBRTYTZCNKHF-HNNXBMFYSA-N 375.403 4.407 0 40 GIAB Cn1cc(C(=O)Nc2cccnc2Oc2ccc3c(c2)OCO3)c2ccccc21 72405341 MYVRYWZBPJGTHR-UHFFFAOYSA-N 387.395 4.347 0 40 GIAB Cc1noc(C)c1Cc1nnc2sc(-c3cccc(C(F)(F)F)c3)nn12 72405474 POOYKQQZSITMHF-UHFFFAOYSA-N 379.367 4.067 0 40 GIAB Cc1sc2nc([C@H](C)N3CCC(Oc4ccccc4)CC3)nc(N)c2c1C 98137121 GZIQAJDJWXOYQT-AWEZNQCLSA-N 382.533 4.495 0 40 GIAB O=C(COc1cccc2cccnc12)Nc1ncc(Cc2ccccc2)s1 95948014 FNRLHNKAMYOCPE-UHFFFAOYSA-N 375.453 4.300 0 40 GIAB Cc1cc(NC(=O)N2CC[C@@H](C(C)(C)C)[C@H](O)C2)ccc1OCC(F)(F)F 95996549 FZQLQSKJAHGION-HUUCEWRRSA-N 388.430 4.197 0 40 GIAB Cc1ccc(OCc2nc(CN[C@@H](C)c3ccc(NC(N)=O)cc3)cs2)cc1 95959250 FHOZDJFCFTXHHQ-HNNXBMFYSA-N 396.516 4.372 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc2c(c1)CCCC2 24316480 QDWIMQGBVRKIMH-KRWDZBQOSA-N 376.500 4.179 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=O)COc1ccc(C2SCCS2)cc1 408569270 MPUIOWHHLXASSE-UHFFFAOYSA-N 389.498 4.189 0 40 GIAB O=C(CCc1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccccc1 39536347 XTCDDXIJARAQNJ-UHFFFAOYSA-N 376.431 4.327 0 40 GIAB O=C(Nc1cccs1)N1CCC[C@@H](c2nnc(Cc3ccc(F)cc3)o2)C1 35596962 TXLSKSNHCHXSJG-CQSZACIVSA-N 386.452 4.273 0 40 GIAB Cc1cccc(Nc2cc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)n1 72383455 ZLSZHONPFSJJDZ-INIZCTEOSA-N 383.496 4.113 0 40 GIAB O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Cl)c(Cl)c1 36593471 WQXQZVLIBYBYJH-OAHLLOKOSA-N 392.242 4.112 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCCc1ccc(OC)c(OC)c1 219610255 DRPQISDJJXNUJC-GOSISDBHSA-N 391.895 4.264 0 40 GIAB O=C(N[C@H](c1ccc(F)c(Cl)c1)C1CC1)N1CCC(c2ccncn2)CC1 556861846 AALUBDCYHPLUHB-IBGZPJMESA-N 388.874 4.309 0 40 GIAB CCCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1 225672599 UMLPVRIMRKLBRB-UHFFFAOYSA-N 398.362 4.289 0 40 GIAB O=C(OCc1ccc(Cl)s1)c1ccc(-n2cnc3ccccc3c2=O)cc1 60607839 IZHPWNHITOLWPZ-UHFFFAOYSA-N 396.855 4.458 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(OC)c3)N21 222657064 YQLIDUXUGISXPR-CSMYWGQOSA-N 389.908 4.429 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCC(C)CC1 225856524 DELSXOBXGSQWCM-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB COc1cccc(C[C@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccn2)c1 569667767 MIAUYPKYUGHORE-OAHLLOKOSA-N 379.382 4.348 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 224592726 PTJAMNAPAHVEAO-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(OC)c(OC)c1 225624847 HCVWKDDNQIMQPP-UHFFFAOYSA-N 388.533 4.412 0 40 GIAB CCOc1ccc(NC(=O)N2CC[C@H](Oc3cc(C(F)(F)F)ccn3)C2)cc1 225735165 FFSQJGXBGULSNO-INIZCTEOSA-N 395.381 4.184 0 40 GIAB C[C@@]1(O)CCN(Cc2cccs2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514289864 KWJUAZKCBOYZIZ-QNWVGRARSA-N 398.572 4.121 0 40 GIAB biogenic,in-vitro COc1ccc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1OC 80346444 CFPWARJAYIFYMX-UHFFFAOYSA-N 396.516 4.338 0 40 GIAB Cn1c(CCCNC(=O)CC2(n3cccc3)CCCCC2)nc2ccccc21 96231321 RJACTRXOYOEJTB-UHFFFAOYSA-N 378.520 4.173 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccccc1Cl 96234463 BGQHAXJNSDWKNI-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB Cc1ccccc1CN1CCC(Cc2cccc(-c3cccnc3)c2)(C(N)=O)CC1 257340920 ZICPOLRYRQXBOF-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)N3CCCC3)CCOCC2)c1 257198182 VJSVFLOMWKOAKN-UHFFFAOYSA-N 397.490 4.463 0 40 GIAB COc1cc(NC(=O)NC[C@H]2CCN(C(C)(C)C)C2)c(C2CC2)cc1Cl 667304176 NABKELDRYUYPOP-CYBMUJFWSA-N 379.932 4.468 0 40 GIAB COC(=O)[C@@H](c1cccc(Br)c1)N(C)Cc1cc(O)ccc1Cl 1644963348 SJTPKVGWYSEHPF-MRXNPFEDSA-N 398.684 4.154 0 40 GIAB COc1ccc2c(c1)[C@H](C(=O)N1CCOc3c1cccc3C(F)(F)F)CC2 1130645067 WXHVVIORFRJADJ-CQSZACIVSA-N 377.362 4.169 0 40 GIAB O=C(c1ccc(Cl)cc1)C1CCN([C@@H](C(=O)O)c2ccccc2F)CC1 567742683 QCTPBFIGHOMHFC-GOSISDBHSA-N 375.827 4.200 0 40 GIAB CO[C@H]1CCCN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)CC1 584908525 UKBLXEOZJSYQKD-QFIPXVFZSA-N 395.547 4.126 0 40 GIAB O=C(NC1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1)c1ccco1 5002099 ZKPFQYBARSYBRL-UHFFFAOYSA-N 387.892 4.455 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1 5477587 NWCNSHKBOXIGMN-CQSZACIVSA-N 381.505 4.121 0 40 GIAB O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc2c(c1)CCC2 5637603 AWQNFDVHXYHAFX-UHFFFAOYSA-N 380.498 4.164 0 40 GIAB Cc1oc2ncn3nc([C@H](NC(=O)[C@H](C)c4ccccc4)C(C)C)nc3c2c1C 12236125 VEZJQMNNPSBMEP-RDTXWAMCSA-N 391.475 4.104 0 40 GIAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc(Cl)c1 13096165 HQVHJJGPABDDOX-UHFFFAOYSA-N 397.700 4.182 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc(F)c2)CC1 19841797 SPXPEGNOCPIRBL-UHFFFAOYSA-N 388.486 4.302 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1csc(-c2cccs2)n1 23740611 BQMZYPSYDCWHCY-KRWDZBQOSA-N 383.542 4.439 0 40 GIAB COc1cccc(NC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c1OC 889481445 PWEHMYCNGAIOKA-UHFFFAOYSA-N 392.459 4.059 0 40 GIAB CCOc1ccccc1NC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1 15880573 UUHYTQQCLARUJP-UHFFFAOYSA-N 396.472 4.367 0 40 GIAB Cc1cnccc1OCC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 1890255936 SNJOGZQLRXXEHE-UHFFFAOYSA-N 394.393 4.220 0 40 GIAB CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1Cc1ccc(OC)cc1 101184810 VMQQSURIROHROF-UTKZUKDTSA-N 384.501 4.024 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4cccc(F)c4)cc3)nn2)n1 13009649 NFEOGTIKFGJOPR-UHFFFAOYSA-N 388.406 4.106 0 40 GIAB CCc1nc2sc([C@H](c3cccs3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104872 UMRVWMLSNKJSMP-HUBLWGQQSA-N 376.551 4.188 0 40 GIAB CN(c1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1)S(C)(=O)=O 40051191 IEVVAOLDEGOFRY-UHFFFAOYSA-N 395.484 4.078 0 40 GIAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccoc2)C1 40117480 FEECFWRHVJLSCB-GHTZIAJQSA-N 398.478 4.319 0 40 GIAB CCCSc1nc2c3c(sc2c2nnc(S)n12)C[C@](C)(CC)OC3 20100176 XWKMZEQCDFUVRI-INIZCTEOSA-N 380.564 4.371 0 40 GIAB COc1ccc(CN2CCN(C(=O)Nc3cccc4ccccc34)CC2)cc1 20543180 AVZNHMDJWJLGPF-UHFFFAOYSA-N 375.472 4.198 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 45824071 XDHNMCCKJYKKAY-XOBRGWDASA-N 381.428 4.285 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(Br)cc1 847131 UCHJUCGRNABYDS-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 886894 HOUKZNYJBOARNE-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCC(C)CC2)cc1 1330599 DMYSGPNXOWSMGP-QFIPXVFZSA-N 375.520 4.046 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc2c1=O 2634359 JCGOYDCZZNFNRJ-UHFFFAOYSA-N 387.892 4.362 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@@H]2c2ccc(CC)cc2)cc1 4928839 RPCMCPZDLWMXFA-NRFANRHFSA-N 389.455 4.207 0 40 GIAB O=C1Oc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@H]12 4995847 KLWJRRIGFKCMML-KFWWJZLASA-N 385.441 4.090 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 6368652 DFTVWWABAWIQNC-ZDUSSCGKSA-N 394.924 4.286 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(F)cc3)C2=O)c1 6967262 SNQHOYUBWAFRIW-DEDYPNTBSA-N 375.403 4.018 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(COc2ccc3ccccc3c2)o1 21705199 GMZDLYFOTCVPIV-UHFFFAOYSA-N 399.406 4.434 0 40 GIAB CCNc1c(NC(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)oc2ccccc12 101094493 AGBKTAQISYFTCR-UHFFFAOYSA-N 395.415 4.046 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1 2645252 WOUNIDAEVRCYNU-GFCCVEGCSA-N 395.484 4.036 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1OC 21889286 JXWPAWRKRBMETF-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 8434114 NMMZBARUXDGJMU-QZTJIDSGSA-N 394.858 4.356 0 40 GIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)ccc1O 103158607 OBZFUZZSKOCONQ-ZFJSRUIDSA-N 395.499 4.299 0 40 GIAB CCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC 647205 SAIIVMZFQOEOFS-YBEGLDIGSA-N 399.830 4.317 0 40 GIAB COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1 792551 BONRGENCDMEMTK-UHFFFAOYSA-N 399.259 4.207 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1 936138 LVPSWXJURXFYQZ-UHFFFAOYSA-N 393.468 4.119 0 40 GIAB CCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@H](C(C)C)C4 1241937 OBEZDOBSEWHNME-JTQLQIEISA-N 380.564 4.270 0 40 GIAB Cn1nc(Cl)c(Cl)c1Oc1ccc(S(=O)(=O)Oc2ccccc2)cc1 3015917 IFPYVFOYMCZXIA-UHFFFAOYSA-N 399.255 4.287 0 40 GIAB C[C@H](NC(=O)CSCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 69429141 FPHAOKTTXXCMGG-ZDUSSCGKSA-N 377.893 4.222 0 40 GIAB COc1cccc([C@@H](NC(=O)c2cc3c(s2)CC[C@H](C)C3)c2nccn2C)c1 12507386 LIYWJNHMVMDBCL-VBKZILBWSA-N 395.528 4.134 0 40 GIAB O=C(OCC(=O)N1CCCCC1)c1ccccc1-c1nc2ccccc2s1 3247427 RUOVRBJAGUGUAG-UHFFFAOYSA-N 380.469 4.133 0 40 GIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 3231765 TYOVSBCALBXMDG-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](/C=C/c2ccccc2)n2ncnc2N1 10272178 STLDMTMFGIKFAD-XETPZZHUSA-N 385.471 4.488 0 40 GIAB Cc1ccn2c(=O)cc(CSc3nccn3-c3ccc(Cl)cc3)nc2c1 10270675 XGKDKYCPUPWAHA-UHFFFAOYSA-N 382.876 4.134 0 40 GIAB Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12 2148475 RUHBEISQVYDPNW-UHFFFAOYSA-N 390.794 4.490 0 40 GIAB biogenic Cc1cc(C)c2nc(NC(=O)c3ccc(OCc4nonc4C)cc3)sc2c1 27795341 XNGCOKKJBWLONA-UHFFFAOYSA-N 394.456 4.436 0 40 GIAB Cc1cc(NC(=O)CN2CCC[C@@H]2c2ccccc2)n(-c2ccc(F)cc2)n1 10340884 BQZJHYXYYVHBSC-HXUWFJFHSA-N 378.451 4.095 0 40 GIAB Cc1noc(C)c1CSc1ccccc1C(=O)Nn1cnc2ccccc21 28079569 BICXEHPHMQBQOH-UHFFFAOYSA-N 378.457 4.317 0 40 GIAB CC(C)CN1CCC(NC(=O)[C@H](C)Sc2ccc(Br)cc2)CC1 58433853 XAHSWUCOAKKQQI-AWEZNQCLSA-N 399.398 4.166 0 40 GIAB Cc1nc2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2s1 58440806 NJALLLYQPPQGGC-KRWDZBQOSA-N 382.489 4.213 0 40 GIAB CCCN1C(=O)[C@@](O)(c2c(C)[nH]c3ccccc23)c2cc(Br)ccc21 2221345 VVGAANYFEJDFEU-FQEVSTJZSA-N 399.288 4.231 0 40 GIAB Cc1cc2ccccc2n1CC(=O)NCCc1ccc(Br)s1 10502164 QSYCVTJTLNILPG-UHFFFAOYSA-N 377.307 4.133 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cccc(F)c2)c1 12785331 BHKAILSSZNBOIC-UHFFFAOYSA-N 384.480 4.104 0 40 GIAB CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3 20671520 LOOSYAXERVSPSB-AWEZNQCLSA-N 384.480 4.314 0 40 GIAB C[C@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)NCc1ccc(Cl)cc1 12846896 IKTNINPNOMGVAN-AWEZNQCLSA-N 398.846 4.269 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)n(-c2ccccc2C)n1 12865954 ZPDKQYHJNIDZBQ-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12993592 GMAFRFXHZKZJEO-UHFFFAOYSA-N 386.300 4.355 0 40 GIAB COc1ccc(OC)c(CCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)c1 13006533 KKZSAAKOBMGDNH-UHFFFAOYSA-N 393.483 4.457 0 40 GIAB CC[C@H](/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O 13142720 MSOJOKQYWZTZTD-RNWAHURQSA-N 381.428 4.189 0 40 GIAB Cn1cc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cn1 17079890 GQIGNYBZRJQKIU-UHFFFAOYSA-N 391.378 4.092 0 40 GIAB Cc1ccc2c(c1)C1=C([C@@H](c3cccs3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 5516554 NPKPSTXPHUZRKY-LEWJYISDSA-N 399.479 4.256 0 40 GIAB Cc1ccc2nc(CN(C)CC(=O)Nc3c(Cl)cccc3Cl)cn2c1 6657893 OIUBYFMBTYLKLD-UHFFFAOYSA-N 377.275 4.020 0 40 GIAB CCOc1cc2ccccc2cc1C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 14711425 CVDRETYKOMQUBQ-MRXNPFEDSA-N 386.455 4.310 0 40 GIAB Cc1cccn2c(NC(=O)COc3cccc(F)c3)c(-c3ccccc3)nc12 6970945 OHAHLFWGJSPUQH-UHFFFAOYSA-N 375.403 4.466 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 408627591 MBSAAHHDTZYCJY-UHFFFAOYSA-N 388.880 4.402 0 40 GIAB CCn1c(/C(Cl)=C/c2ccsc2)nc2cc(S(=O)(=O)N(C)C)ccc21 7134831 DBKNLDVAIDZALU-ZROIWOOFSA-N 395.937 4.105 0 40 GIAB CCCCc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1C 408560132 BKDMMLRZHYJNDZ-UHFFFAOYSA-N 394.544 4.156 0 40 GIAB COc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC)cc1 7423338 FMSKBZTVTMUXBP-UHFFFAOYSA-N 387.432 4.311 0 40 GIAB Cc1cccc(OCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 8985950 DFOCQKSHHDCION-UHFFFAOYSA-N 390.487 4.388 0 40 GIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCCCC2)c1 8941667 AJCDTRAMUSMRMK-UHFFFAOYSA-N 398.528 4.489 0 40 GIAB COc1cccc(-c2nc(CC(=O)N3CCCc4ccccc43)cs2)c1OC 7719457 SZZZJMFYKFHXJZ-UHFFFAOYSA-N 394.496 4.349 0 40 GIAB CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1F 27978211 WKTRMIYXLBWDDQ-AWEZNQCLSA-N 396.212 4.113 0 40 GIAB CCc1nn2c(O)cc(CSc3nccc(C)n3)nc2c1-c1ccc(F)cc1 9419623 WRKCKOPHCYNBBH-UHFFFAOYSA-N 395.463 4.194 0 40 GIAB C[C@@H]1CN(c2ccc(C(=O)N[C@@H](c3cccs3)C3CCCC3)cn2)C[C@@H](C)O1 95949285 XCVNQERCENQSOQ-WHSLLNHNSA-N 399.560 4.418 0 40 GIAB CC(=O)CCCCCCC(=O)OCc1cc2c(cc1Br)OCCO2 95983576 BREFEJANYBNFEX-UHFFFAOYSA-N 399.281 4.193 0 40 GIAB Cc1ccc(-c2c[nH]c([C@@H]3COCCN3C(=O)N[C@H](C)c3ccccc3)n2)cc1 67898836 GQZGSMYPKRAEDT-UTKZUKDTSA-N 390.487 4.229 0 40 GIAB biogenic,in-vitro COc1ccccc1NC(=O)CSc1nnc(COc2cc(C)cc(C)c2)o1 216033812 FWCWQMKOWGJSCF-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCC 35585985 COQROVBQVVIADX-UHFFFAOYSA-N 376.449 4.235 0 40 GIAB CN(CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 219414523 HNRUFUVATKVYGO-UHFFFAOYSA-N 399.966 4.195 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cc1 32817213 PSOVDGJWOAHVIY-UHFFFAOYSA-N 389.377 4.471 0 40 GIAB Cc1cc(C)nc(Nc2cncc([C@H]3CCCN3Cc3ccccc3F)n2)n1 72376206 OEUQSLYIQAJHEN-LJQANCHMSA-N 378.455 4.103 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 33067825 DKTGBGIHHIJHOV-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB C[C@H]1COC(C)(C)CN1C(=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1 567209415 YYBLCGSUNVDCHI-NSHDSACASA-N 396.274 4.215 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1ccncc1 223483768 ZZXSUBWLVOTKPB-DLBZAZTESA-N 386.933 4.364 0 40 GIAB Cc1cc(Br)cnc1NC(=S)NCCCc1ccc(F)cc1 223967475 CUQRTSJUBKGVFO-UHFFFAOYSA-N 382.302 4.211 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223058987 PRWOEQJAOUSNDC-LJQANCHMSA-N 389.517 4.012 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3)c2)cc1 224089233 YDCZJRBYRDMZFZ-UHFFFAOYSA-N 391.423 4.313 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)cc1C(=O)O 226858505 IBKRCBQMARTYCB-UHFFFAOYSA-N 382.393 4.360 0 40 GIAB CCOC(=O)c1cc(-c2csc(N)n2)ccc1OCc1cccc(OC)c1 85397574 LVTATCIDMIAMNH-UHFFFAOYSA-N 384.457 4.157 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 223710681 XFSVGYZAZGHAOE-JOCHJYFZSA-N 394.559 4.302 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccccc2)c1 225803124 NBFUCHIFHIRZOC-PGMHBOJBSA-N 390.508 4.186 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223096910 UFWFCNJOOXDJKL-HXUWFJFHSA-N 380.532 4.261 0 40 GIAB O=C(O)C[C@@H]1CCN(CC2CCCCC2)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 514289403 SDMLVKGQYLNAFP-IRXDYDNUSA-N 387.499 4.238 0 40 GIAB biogenic,in-vitro Cc1cccc(-c2noc(CCC(=O)Nc3ccccc3Br)n2)c1 225813545 HPCHWMMLROFDMR-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223092995 VOBLDOMFPGFSOH-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB COc1cc(C)ccc1CN1CCC[C@H](c2cccc(Nc3cnccn3)n2)C1 257287746 PRIBYCZFXXYION-SFHVURJKSA-N 389.503 4.312 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)CC1 257279026 OERNFMXZHGIVTM-FADBTOOJSA-N 384.564 4.061 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257215726 CRIUVFGOBZTOIU-LJQANCHMSA-N 398.894 4.096 0 40 GIAB CNc1cccc([C@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1 257303371 SGXIAFGQEFMELI-LJQANCHMSA-N 377.444 4.419 0 40 GIAB Cc1cc(-c2cc(C(=O)NC[C@H](C)c3ccccn3)c3c(C)noc3n2)c(C)o1 617082887 UFBUGIBLOXZCDW-LBPRGKRZSA-N 390.443 4.337 0 40 GIAB CC(C)N1CCC2(CC1)C[C@@H](NC(=O)Cc1ccccc1)c1ccccc1O2 585105940 LKLFLJYHCTWBOU-OAQYLSRUSA-N 378.516 4.112 0 40 GIAB COCCCNC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1 45163175 AXWKRKHJELGLIK-UHFFFAOYSA-N 380.513 4.481 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 5323899 CWYNTILQPBGWMX-UHFFFAOYSA-N 395.890 4.495 0 40 GIAB COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1OC 11530149 SKQHRBDTVBBTQA-UHFFFAOYSA-N 388.419 4.315 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1 12534925 JQWSWQXNGAUVBS-UHFFFAOYSA-N 383.451 4.006 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)CC1 12912544 LVPJXAGTNAWZMV-MRXNPFEDSA-N 394.968 4.278 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(F)cc2Cl)cc1 15293231 XPQGBMYOJMNTOI-UHFFFAOYSA-N 377.847 4.012 0 40 GIAB Cc1nc(C2CCN(C(=O)c3ccccc3F)CC2)sc1-c1ccncn1 19560731 VVYXQKPBRDTHOK-UHFFFAOYSA-N 382.464 4.067 0 40 GIAB Cc1cc(-c2snnc2C2CCN(Cc3cc(F)ccc3F)CC2)on1 12223997 KFDKELNBDHGCIF-UHFFFAOYSA-N 376.432 4.159 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1nccs1)C1CCN(Cc2ccccc2F)CC1 12365678 QVTRDZXYEWCXAI-SFHVURJKSA-N 389.540 4.398 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1 3454972 PGCBGSFCWKCPII-UHFFFAOYSA-N 392.430 4.251 0 40 GIAB CC(C)Oc1cccc(C(=O)N2CCc3ncnc(-c4ccsc4)c3C2)c1 1565556786 VXLOESAHXNLIAC-UHFFFAOYSA-N 379.485 4.191 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)cc1 4036351 HZMFWWUIGMPGDF-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB Cc1ccc(CSc2nnc3ccc(-c4ccc5c(c4)OCO5)nn23)cc1 4376700 LTDNRRPRWTUMST-UHFFFAOYSA-N 376.441 4.121 0 40 GIAB CC(C)C(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3)cc21 5136327 SHKXSKKKLXULMF-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB Cc1ccc(C)c(CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1 5264417 GFACGXWAYLBHAO-UHFFFAOYSA-N 377.513 4.084 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1 9827822 CAKYIFHCZWBHLP-UHFFFAOYSA-N 390.395 4.314 0 40 GIAB Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccnn3C)nc12 11695098 YLAVOUHFDLXAKM-UHFFFAOYSA-N 376.485 4.494 0 40 GIAB CSc1ncccc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2 13695084 KZHDTPLITWEVCH-UHFFFAOYSA-N 381.501 4.135 0 40 GIAB O=C(NC[C@H](c1ccsc1)n1cccn1)c1csc(-c2ccccc2)n1 575614191 PCLJBLLOTKVSBK-QGZVFWFLSA-N 380.498 4.088 0 40 GIAB O[C@@H](COc1ccc(C2CCCCC2)cc1)CN1CCN(c2ccccc2)CC1 19901457 OIWOLRDIJKZZJP-XMMPIXPASA-N 394.559 4.296 0 40 GIAB CN(C)c1cccc(C(=O)N[C@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200378 XTFJTKPOVZZQTC-AZUAARDMSA-N 399.466 4.181 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccnn1Cc1cccc2ccccc12 40142328 BKDPSHCGPOHQNN-UHFFFAOYSA-N 399.450 4.385 0 40 GIAB Cc1ccccc1-c1csc(NC(=O)c2cn(Cc3ccccc3)nn2)n1 31787872 SUOKERIUMOYMEE-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)c1 712764 BRFBDFGBLNJJRD-FGEXJBCWSA-N 395.458 4.266 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)cc1 849765 IWIQHFKKLDYOGB-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)sc(C)c1C 873412 GEHUVGQMJSPGEZ-CYBMUJFWSA-N 393.534 4.068 0 40 GIAB COc1cccc(C(=O)Nc2nc(C(F)(F)F)c(-c3ccccn3)s2)c1 1022439 AFLCWSQCZMRMQE-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB CC(C)Oc1cccc(-c2nnc(SCc3c(F)cccc3F)n2N)c1 2378888 DFPWMBMEGPTNPK-UHFFFAOYSA-N 376.432 4.017 0 40 GIAB Cc1ccc(C)c(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)c1 2646306 PGRYIIPMSWMYSJ-ZDUSSCGKSA-N 382.441 4.446 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 3254630 FTMLLTBRMSJOKS-HZPDHXFCSA-N 380.488 4.060 0 40 GIAB CCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cccc(Cl)c1 3318777 ASLAXTPPSUETLB-UHFFFAOYSA-N 391.851 4.080 0 40 GIAB Cc1ccccc1N1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1cccs1 4070855 UQSLDWANSFMYCX-VAMGGRTRSA-N 390.464 4.108 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)S3)cc1 4660900 SMBMUEFMLYJLMR-UHFFFAOYSA-N 385.466 4.285 0 40 GIAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(SC)cc1 4679205 FXSSMRROPPDKDA-UHFFFAOYSA-N 397.500 4.259 0 40 GIAB COc1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)cc1 4827339 UVUIFTPDWIOPHO-FOWTUZBSSA-N 384.482 4.228 0 40 GIAB CCOc1ccccc1NC(=S)NC1C[C@@H]2CCC[C@H](C1)N2CC(C)C 4856961 CXCNLTYBKMCRSJ-AYHJJNSGSA-N 375.582 4.413 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ncc(Cl)c(Cl)c1Cl 5359257 HWBFZRFLNVYRDS-IQJOONFLSA-N 393.698 4.282 0 40 GIAB COc1ccc2c(COC(=O)Cc3cccc(C(F)(F)F)c3)cc(=O)oc2c1 5668317 CAWOBUZXPYNVDD-UHFFFAOYSA-N 392.329 4.106 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)c1 6660747 URSAEAHHPDBMJA-KRWDZBQOSA-N 395.242 4.142 0 40 GIAB Cc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 6752779 OTUHFICXLHEVJP-JOCHJYFZSA-N 385.423 4.429 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1n[nH]/c(=N\c2cccc(C)c2C)s1 6784946 MGTLSGPTJKKBKP-UHFFFAOYSA-N 390.578 4.061 0 40 GIAB O=C(CSc1cccc2cccc(Cl)c12)Nc1cccc(-n2cnnn2)c1 6879858 MIWVQVGFTHNNGT-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB O=C1S/C(=C/c2cccnc2)C(=O)N1Cc1cccc(Br)c1 6969896 XQGZPFBZVBZEQU-RIYZIHGNSA-N 375.247 4.081 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)NCCCOC2CCCCC2)c1 6989011 VGQYLOPMFQJEIS-UHFFFAOYSA-N 386.492 4.340 0 40 GIAB O=C(OCc1cc2c(cc1Br)OCO2)c1ccc2ncsc2c1 7042656 TUKKSWGDJVKZET-UHFFFAOYSA-N 392.230 4.145 0 40 GIAB Cc1cccc(OC[C@H](O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1 7203456 CMJVQRRHVHEVKN-INIZCTEOSA-N 399.491 4.260 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c1 7408075 RZRGURYVJAZYJG-UHFFFAOYSA-N 395.286 4.086 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 8073605 KSIQVGDEIVBSBB-UHFFFAOYSA-N 380.444 4.023 0 40 GIAB Cc1ccc(F)c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 8133904 BSNJCBAQSXRYNE-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C2CCCCC2)cc1 10060267 APVNRDOXGYAURP-UHFFFAOYSA-N 375.476 4.481 0 40 GIAB O=C(NC1CC1)[C@@H](Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1 10185470 CKPUHWRGZQXYGW-FQEVSTJZSA-N 392.528 4.328 0 40 GIAB CC(C)[C@H](N[C@H](C)C(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 11092910 HJLSIHSGLKSFEG-VLIAUNLRSA-N 388.895 4.425 0 40 GIAB CCOc1cc(CN2Cc3ccccc3OC3(CCOCC3)C2)ccc1OC 12275548 KGUKTNODHKSLEW-UHFFFAOYSA-N 383.488 4.038 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 12563640 RFFJWVIGICWOIZ-UHFFFAOYSA-N 389.455 4.264 0 40 GIAB C[C@H](OCCCNC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccccc1 12748636 FUKNLLSODGGQLJ-SFHVURJKSA-N 389.499 4.259 0 40 GIAB O=S(=O)(c1ccc2oc(Nc3cc(F)cc(F)c3)nc2c1)N1CCCCC1 12974678 PWDRMAPIXSRVBA-UHFFFAOYSA-N 393.415 4.024 0 40 GIAB Cc1cccc(Oc2ccccc2NC(=O)CNC(=O)NCc2ccccc2)c1 12981888 LRZDZNOVQVTVTE-UHFFFAOYSA-N 389.455 4.225 0 40 GIAB Cc1cccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)c1 13131427 LZKWKNUVIIOLJU-HZPDHXFCSA-N 384.281 4.078 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 13695386 BHNMDFMJLFVPTI-UHFFFAOYSA-N 380.831 4.317 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716093 ILSPXFROSYIMEG-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 13780179 MENQCIVHHONJLU-YZRLXODZSA-N 398.565 4.422 0 40 GIAB in-vitro COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 14233937 ZVYSZFAFAUIGMC-CQSZACIVSA-N 377.506 4.041 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)c1nn(-c2ccccc2)c(=O)c2ccccc12 15010141 JRNYBMWXNWVSFW-UHFFFAOYSA-N 393.805 4.431 0 40 GIAB COc1ccccc1CN(CC(=O)N1CCc2ccccc21)Cc1cccs1 15451497 ZJLALNWBCMSMLZ-UHFFFAOYSA-N 392.524 4.348 0 40 GIAB CC(C)c1ccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)cc1 17113663 CUTRVRUXLHBIPL-UHFFFAOYSA-N 377.469 4.373 0 40 GIAB O=C(N[C@@H](Cc1ccsc1)c1nccs1)C1(c2ccccc2)CCOCC1 19369800 RWSWLYTXOFDDQA-SFHVURJKSA-N 398.553 4.353 0 40 GIAB CCOc1ccc(CCC(=O)N2CCC[C@@H]2c2n[nH]cc2-c2ccncc2)cc1 19533110 ZHOASEZILKBJDT-OAQYLSRUSA-N 390.487 4.167 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1CN1CCCCC1 19654721 ITOVDCYRIRDCBC-UHFFFAOYSA-N 378.501 4.443 0 40 GIAB CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O 19797157 LRDCWMSFYCUCEN-UHFFFAOYSA-N 392.477 4.241 0 40 GIAB CC(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3 20440976 JIXDTQTYBFWIGS-UHFFFAOYSA-N 397.548 4.023 0 40 GIAB CCOCCCNc1nnc(SCc2cc(C(C)=O)ccc2OCC)s1 22000672 KGZAMIKMILYKAT-UHFFFAOYSA-N 395.550 4.270 0 40 GIAB CCN(CC)CCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1 22074697 LHQONVYIHMDREL-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB CCOc1cc2c(cc1CNC[C@H](c1ccco1)N1CCCCC1)O[C@H](C)C2 22932596 DOBNGPXUILNKJW-YLJYHZDGSA-N 384.520 4.319 0 40 GIAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N(C)c3nc4ccccc4s3)c12 25062255 VJUIKCLWFQWODB-UHFFFAOYSA-N 379.489 4.286 0 40 GIAB COc1ccc([C@]2(CCNCc3ccc4c(c3)OCO4)CCOC(C)(C)C2)cc1 32124374 PMHNCLPUURWNGN-XMMPIXPASA-N 397.515 4.431 0 40 GIAB biogenic O=C(N[C@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccoc2)C1 32397781 KHVKTDKRPZIISN-LPHOPBHVSA-N 386.517 4.241 0 40 GIAB Cc1ccc2[nH]cc(CCn3c(O)cc4nn(-c5ccccc5)c(=O)c-4c3C)c2c1 36569291 FGKNBZNANHPUDM-UHFFFAOYSA-N 398.466 4.185 0 40 GIAB COc1cccc(/C=C/C(=O)N(C)Cc2ccc(F)cc2F)c1OC(F)F 36705651 XCFBZLRIKHOAPU-VQHVLOKHSA-N 383.341 4.247 0 40 GIAB COc1cc(NC(=O)NCc2cccc3ccccc23)ccc1N1CCCC1=O 38696484 OKTFHVGPBHRTIW-UHFFFAOYSA-N 389.455 4.297 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1C 40050201 CIAHJQZVCKRFPY-UHFFFAOYSA-N 389.427 4.412 0 40 GIAB O=C(NC[C@H]1Cc2ccccc2O1)Nc1cccc(NC(=O)c2cccs2)c1 43980092 MGYLOTZGIYACSA-QGZVFWFLSA-N 393.468 4.126 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44904167 NZLMRDJOELDMIZ-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB COCCCn1c(S[C@@H](C)c2nnc(C)o2)nnc1-c1ccccc1Cl 48186581 ZBVQIOBXOZQHJH-NSHDSACASA-N 393.900 4.180 0 40 GIAB COc1cccc2sc(NC(=O)c3sc(N4CCCC4)nc3Cl)nc12 48333236 YLHBTDUDUMIKRM-UHFFFAOYSA-N 394.909 4.267 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1Cl 57315973 KBZBFOWOXNFHEP-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1cccs1 57486785 LSIMRXWOXGYGJT-UHFFFAOYSA-N 398.875 4.236 0 40 GIAB O=C(Nc1ncn(Cc2ccccn2)n1)c1cc2sc3ccccc3c2s1 58166061 TVRHENHHQTXRGD-UHFFFAOYSA-N 391.481 4.403 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC[C@H](c4nc(C)no4)C3)cn2)cc1 69031518 QJXQDKOXJJMJBF-INIZCTEOSA-N 393.447 4.285 0 40 GIAB Cc1cnc(Nc2cccc([C@H]3CCCN3C(=O)COc3ccccc3)n2)s1 72375192 ZCCQYEAYTDVMQA-GOSISDBHSA-N 394.500 4.333 0 40 GIAB CSc1cccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(Cl)c2=O)c1 90610152 BYJIWMCWEAFETQ-UHFFFAOYSA-N 399.903 4.233 0 40 GIAB CC[C@H](C)Oc1cc(-c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)no2)ccn1 95942978 DMWKHVSYJZBOGG-DZGCQCFKSA-N 388.468 4.381 0 40 GIAB CC1CCN(C[C@@H]2CCCN(Cc3noc(-c4cccc(Cl)c4)n3)C2)CC1 95964873 GJAXVKUNLXYGDK-KRWDZBQOSA-N 388.943 4.334 0 40 GIAB Cc1ccc(NC(=O)c2nc3c(s2)CCCN3c2ccc(C)nn2)c(F)c1 96062700 HZYYNRXGZVHKQJ-UHFFFAOYSA-N 383.452 4.026 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 98212206 STSRPOFANFJBBI-FQEVSTJZSA-N 391.471 4.350 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)cc1 100423485 QIXWATIPOIUSQV-PMACEKPBSA-N 399.535 4.316 0 40 GIAB CCc1noc(CC)c1-c1cc(O)n2nc(-c3ccc(OC)cc3)c(C)c2n1 100776349 FRYKTGKZHPZCRQ-UHFFFAOYSA-N 378.432 4.199 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 100838762 XYJKQJSCQJQMTK-IAGOWNOFSA-N 397.858 4.281 0 40 GIAB COc1cc2[nH]c(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2c(OC)c1OC 101361199 GNZOZZBQCMBUKA-DMZKTXOQSA-N 386.492 4.235 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccccc3Cl)n2)cc1 219062854 XTEFBEFWIQKOPZ-CQSZACIVSA-N 385.851 4.124 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(CN2CCCC2=O)cc1 219231749 WLHIXNRWBIYUGO-HXUWFJFHSA-N 392.499 4.150 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSC1CCCCC1 219676661 SUJGQGRQBVTLTP-CYBMUJFWSA-N 386.355 4.399 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1 222833052 JCEBIJBHWPMOSH-UHFFFAOYSA-N 376.456 4.387 0 40 GIAB Cc1cccc(OCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1C 223950685 NGAZZBXERXFQGP-OAHLLOKOSA-N 392.293 4.028 0 40 GIAB CC(C)Sc1nnc(NC(=O)C2CCN(Cc3ccccc3F)CC2)s1 224729101 TWDKINCGXDZEGX-UHFFFAOYSA-N 394.541 4.028 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224977964 KQNKZRARTQIPFG-SFHVURJKSA-N 375.468 4.488 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@](O)(c2ccco2)c2cccs2)cc1 225586822 FNKMOYSPHKHWNV-NRFANRHFSA-N 385.485 4.186 0 40 GIAB O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 225766813 JQYUBQDLLIYIMS-UHFFFAOYSA-N 386.285 4.313 0 40 GIAB CN(Cc1ccccc1)C(=O)c1snnc1-c1ccc(Br)cc1 225784955 UGLVZQZDAOWOKZ-UHFFFAOYSA-N 388.290 4.240 0 40 GIAB CCN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1cc(C)ccc1C 225933279 ICZGHLMNIJWCJF-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB CC(C)CN1CCO[C@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1 257230947 GEOXTQKZELSMSW-IBGZPJMESA-N 397.441 4.079 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@H]2CCCCN2C(=O)c2scnc2C)n1 257271973 NANWCOGNUCMNDD-MRXNPFEDSA-N 397.504 4.189 0 40 GIAB Cc1cncnc1[C@@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1 257342452 ZORBHYQVLSBCNH-MRXNPFEDSA-N 377.444 4.123 0 40 GIAB COc1ccc(-c2nnc(SC(=O)c3ccccc3Cl)o2)c(OC)c1 408656329 HPGMLRCGJMTMLR-UHFFFAOYSA-N 376.821 4.340 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cc1Cl 408713298 RUGVRKGFOJIFFY-UHFFFAOYSA-N 398.271 4.193 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Cl)cc3C)o2)cc1 408714211 LIXFODAKJHDYBS-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB CCc1cccc2c1OCC[C@H]2NC(=O)[C@@H](OC1CCOCC1)c1ccccc1 533960799 HBXJKKSFBARCEI-GGAORHGYSA-N 395.499 4.126 0 40 GIAB O=C(Cc1cccc(C(=O)O)c1)N[C@@H](COCc1ccccc1)c1ccccc1 540774284 HKIYMWYJJHKYKL-QFIPXVFZSA-N 389.451 4.002 0 40 GIAB Cn1nncc1-c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1 573166419 VHBJIAVZVNUPLD-UHFFFAOYSA-N 377.370 4.134 0 40 GIAB Cn1c(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](CO)C2)c(Cl)c2ccccc21 585082326 DQTBVVXQHITFKV-SJORKVTESA-N 382.891 4.070 0 40 GIAB O=C(Nc1cc(Cc2ccccc2)ccc1O)C1(C(F)(F)F)CCOCC1 613034192 CFPRJEMBIXNRTR-UHFFFAOYSA-N 379.378 4.281 0 40 GIAB Cn1c(SC[C@@H]2CCOC2)nc2scc(-c3ccccc3Cl)c2c1=O 643090829 ZOLNHSBCOZZQEN-LLVKDONJSA-N 392.933 4.444 0 40 GIAB COc1ccc(CNC(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)cc1 824671170 NYSCIMGRXMYMPF-OAHLLOKOSA-N 388.514 4.018 0 40 GIAB Cc1cc(OCC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)ccn1 1775995070 ZEXQCVYWHZIGTD-UHFFFAOYSA-N 392.421 4.269 0 40 GIAB CCc1cnc(Nc2cccc([C@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)s1 2037836071 OTOOKAYKSZUABB-OAHLLOKOSA-N 390.509 4.153 0 40 GIAB CCC(=O)N[C@H](c1ccc(OC)cc1)c1c(OC(C)=O)ccc2ccccc12 855808 DRBUKFPPZDYNBV-HSZRJFAPSA-N 377.440 4.389 0 40 GIAB O=C(Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1 866559 AQIBYDPCOXITDX-UHFFFAOYSA-N 385.467 4.052 0 40 GIAB Oc1cccc(-c2nc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn3n2)c1 2425121 CNUMALWOJMIKRU-UHFFFAOYSA-N 397.225 4.143 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C)cc1C 2631051 METWDVWSRKDQQE-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(F)cc1 3239503 CIUTWHGPCUNSBX-UHFFFAOYSA-N 397.265 4.415 0 40 GIAB C[C@H](NC(=O)COc1ccc(-c2nnco2)cc1)c1ccc(Cl)cc1Cl 3408394 UOJCLVLLJRPQKG-NSHDSACASA-N 392.242 4.300 0 40 GIAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccc2C)c1 3478910 SFLDPWIYHKJDBG-UHFFFAOYSA-N 388.533 4.366 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)NC2CCCC2)nnc1-c1ccccc1F 3516625 QMCRTAFKRFOQCU-AWEZNQCLSA-N 390.528 4.280 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 4176342 SVAJRKXPNZYKDO-UHFFFAOYSA-N 395.465 4.459 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccc(C)cc2)N(C(=O)C(C)C)c2ncnn21 4816932 AVKKDXVZLDBPJF-UXHICEINSA-N 390.487 4.319 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 4856778 TYPDLZQYXQLSKQ-IHWFROFDSA-N 381.545 4.177 0 40 GIAB O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(C2CCCC2)CC1 4971007 LPQCEEQVCOVPJT-UHFFFAOYSA-N 393.556 4.452 0 40 GIAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)Nc1cccc(Cl)c1 5167290 WETQGKDKPZLTLS-UHFFFAOYSA-N 395.875 4.176 0 40 GIAB CCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 5367632 XEVRKLDAVDOESK-UHFFFAOYSA-N 383.227 4.440 0 40 GIAB Cc1cc(C)cc(OCC(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 5753687 BHOZJKQXJJTXFK-CWFSZBLJSA-N 376.493 4.229 0 40 GIAB Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1 6067051 MJWMOFWOBZFOPW-SFHVURJKSA-N 380.513 4.485 0 40 GIAB CC[C@H](C(=O)Nc1cc(Cl)ccc1OC)n1nc(-c2ccccc2)ccc1=O 6767183 KTAJEJGIIDQCNS-GOSISDBHSA-N 397.862 4.162 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 6975904 HNFHZYWJXOEYRS-UHFFFAOYSA-N 377.271 4.158 0 40 GIAB Cc1ccc(SCC(=O)NC(=O)c2ccccc2Br)c(C)c1 7166265 DTIQPXPQHFVPAD-UHFFFAOYSA-N 378.291 4.115 0 40 GIAB C[C@@H](C(=O)N1c2ccccc2C[C@H]1C)n1cc(C(F)(F)F)cc(Cl)c1=O 7978233 OCYFNUKUMHMHBX-MNOVXSKESA-N 384.785 4.059 0 40 GIAB COc1ccc(OCCOC(=O)Cc2csc(-c3ccsc3)n2)cc1 8001558 GORNQVKAHGAMOY-UHFFFAOYSA-N 375.471 4.045 0 40 GIAB Cc1cccc2nc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cn12 8013243 UPEDJJZQJDIVFE-UHFFFAOYSA-N 376.485 4.272 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(Br)cc1F 8041443 XDBKPJIGQPTLHD-AWEZNQCLSA-N 382.229 4.393 0 40 GIAB COc1cc(NC(=O)/C=C/c2ccccc2)ccc1N1C(=O)c2ccccc2C1=O 8111551 UVTNAKWZOLNCRR-SDNWHVSQSA-N 398.418 4.148 0 40 GIAB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CNC[C@@H]1CCCO1 8133105 MNESJBJPZLYOQI-FQEVSTJZSA-N 381.451 4.381 0 40 GIAB CSc1ncccc1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 8324940 RNIVUCXGJJAVAB-UHFFFAOYSA-N 384.486 4.138 0 40 GIAB COc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2cccc(C)c2)cc1 8476301 QLHOJSKZBHXVGW-UHFFFAOYSA-N 398.466 4.181 0 40 GIAB COc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)NC2=S)cc1 9189362 OBMLQHUYXSXWDC-NVNXTCNLSA-N 379.268 4.264 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3csc(-c4ccsc4)n3)cc2)CC1 9221391 QUWWGNGGGMJZJC-UHFFFAOYSA-N 398.557 4.266 0 40 GIAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)C(C)(C)C)cc1 9461977 GYHFXXWIPMAQOG-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB COC(=O)C1CCN(C(=O)[C@H](C)c2ccc3c(c2)[nH]c2ccc(Cl)cc23)CC1 9530535 PMJCNPXOFIBROL-CYBMUJFWSA-N 398.890 4.490 0 40 GIAB CCc1nnc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)s1 9544560 SBSDRWFIRWZGJL-UHFFFAOYSA-N 395.513 4.326 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 12565208 IIIBQNCRNNUHED-UHFFFAOYSA-N 392.455 4.028 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)c1 12773042 WKZFUIYTIKODRB-BESKYLIDSA-N 397.471 4.098 0 40 GIAB COC(=O)/C=C/c1ccc(OCC(=O)Nc2cccc(C(C)C)c2)c(OC)c1 12872139 HARQSIBPLOKGIZ-PKNBQFBNSA-N 383.444 4.022 0 40 GIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCc3ccco3)c(C)c12 12893074 YBQBFSSKEKDQGM-UHFFFAOYSA-N 393.439 4.349 0 40 GIAB biogenic CCN(C(C)=O)c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1 13272779 PNGMLTYPHOOPMQ-XYOKQWHBSA-N 387.486 4.141 0 40 GIAB CC[C@H](C)OC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCCC2 13641076 WOHLDEFFRJWFOV-JTQLQIEISA-N 376.478 4.439 0 40 GIAB CN(C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 13673025 JIVKYEAMOKIRKZ-JOCHJYFZSA-N 392.480 4.330 0 40 GIAB COc1cc(-c2nc(C)c(C(=O)Nc3cccc(C)n3)s2)cc(OC)c1OC 13736273 RLLRXLIDQNMIHK-UHFFFAOYSA-N 399.472 4.100 0 40 GIAB CN1/C(=C\C(=S)NC(=O)[C@@]2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21 13879033 PWUVMNOALDAPDY-HOFZKYPUSA-N 383.344 4.325 0 40 GIAB O=C(C1CCC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3)CC[C@@H]21 19372277 TUSBUPOWFIPSHJ-FKBYEOEOSA-N 380.557 4.365 0 40 GIAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CC[C@H](c2ccccc2)C1 19656483 MTBLEKZQZBPPES-SFHVURJKSA-N 379.435 4.215 0 40 GIAB COc1ccccc1CNc1cc([C@H](C)Cn2nc(C)c(C)c2C)nc(C)n1 19717886 NJXJPNKSVVHYAB-CQSZACIVSA-N 379.508 4.331 0 40 GIAB Brc1cccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1 19900161 QTXIZVKOWHIBHE-UHFFFAOYSA-N 384.321 4.248 0 40 GIAB CCc1ccc2c(c1)[C@]1(Nc3ccccc3C(=O)N1c1ccccc1OC)C(=O)N2 20213060 ZFSNXUZZJWQQQW-XMMPIXPASA-N 399.450 4.135 0 40 GIAB O=C(COC(=O)c1cc2c(F)cccc2s1)Nc1cccc2ncccc12 21471303 GWFXVLZJSPUWTK-UHFFFAOYSA-N 380.400 4.384 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1 22534240 SBVWWOQTARNOSQ-FQEVSTJZSA-N 377.506 4.160 0 40 GIAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 22534666 WDGBJWCDEKZOQV-NRFANRHFSA-N 394.496 4.369 0 40 GIAB O=S(=O)(NC1CCC(C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1 22760136 HKDDSPFNJHMRPA-UHFFFAOYSA-N 376.227 4.393 0 40 GIAB O=C(Nc1ccc(-n2cc(Br)cn2)cc1)Nc1cccc(F)c1 27918090 MAFUQTYTUZAFPU-UHFFFAOYSA-N 375.201 4.418 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cccc(F)c1F)CC(O)=N2 32092885 XBZNBLOQLKLISK-JTQLQIEISA-N 375.766 4.026 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 32902328 YOLOUCRIKPXMFH-JNAXZKDPSA-N 376.497 4.070 0 40 GIAB Cc1cccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33088635 PWFOFBKCVGZSAU-UHFFFAOYSA-N 378.453 4.053 0 40 GIAB Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3nccs3)c12 36613237 POSGLSKSZOKOES-UHFFFAOYSA-N 389.484 4.374 0 40 GIAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)c2ccc(F)cc2Cl)cc1 40009878 SQBBEHJGBYOMRV-SFHVURJKSA-N 393.842 4.301 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCOc2ccc(C)cc2C)cc1OC 40069332 BKWADRFJQXODSF-IBGZPJMESA-N 383.488 4.453 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3ccc(Cl)cc3)o2)cc1 47080974 XFZBJWUROFWPFK-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CSc2ccc(F)c(F)c2)c(OC)c1 48309282 BNHUPBSRFUFNFN-GOSISDBHSA-N 393.455 4.438 0 40 GIAB O=C(CCc1ccsc1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 58048605 JKJHJYZSWJIEFR-UHFFFAOYSA-N 396.478 4.480 0 40 GIAB Cc1nn(C)c(C)c1C(=O)NCCCN1c2ccccc2Sc2ccccc21 58394116 BJXQMMMGDKXVQN-UHFFFAOYSA-N 392.528 4.460 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2F)CC1 58450012 AFXCOOGRKCLCSJ-CYBMUJFWSA-N 396.293 4.282 0 40 GIAB COc1cccc2c1ccn2CCC(=O)Nc1nnc(Cc2ccccc2)s1 61717891 NQEGQMKTAAQYAZ-UHFFFAOYSA-N 392.484 4.121 0 40 GIAB CCCc1noc(CCC(=O)N(Cc2cccs2)Cc2cccs2)n1 71797383 KCPSYMHEZIKWKK-UHFFFAOYSA-N 375.519 4.307 0 40 GIAB CC(C)CNC(=O)N1CCC[C@H](C(=O)N(Cc2ccsc2)c2ccccc2)C1 72294651 DVANHGRGHWKTAG-IBGZPJMESA-N 399.560 4.359 0 40 GIAB COc1cc(OC)c(NC(=O)C[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl 72306875 NFXGOFXZLAJTCD-INIZCTEOSA-N 388.895 4.208 0 40 GIAB CCCC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(=O)N(C)C)CC1 72345288 QPGODSNIHZRIKN-UHFFFAOYSA-N 392.543 4.393 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)N(Cc1cccs1)CC(F)(F)F 78967741 GVMLXKHJYOCEFM-UHFFFAOYSA-N 396.434 4.009 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1C[C@H]2CCCC[C@@H]2C1 79022430 QIJKCFYVNCTHNQ-HUUCEWRRSA-N 396.491 4.397 0 40 GIAB Cc1cc(C)nc(SCc2ccc(C(=O)Nc3nnc(C(C)C)s3)o2)n1 79474158 KKLQLSQATFTNJJ-UHFFFAOYSA-N 389.506 4.206 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cc3)c2)cs1 95392643 LJHOHARGCZIUAS-OKILXGFUSA-N 396.516 4.313 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)NCc1nc(-c2cccs2)no1 95482241 SCQVIRHARKHDDV-UHFFFAOYSA-N 397.884 4.140 0 40 GIAB O=C(Nc1cccc(OCC(F)F)n1)c1ccc(OCc2cscn2)cc1 95979002 VUDKAFHCIJFWKD-UHFFFAOYSA-N 391.399 4.013 0 40 GIAB Cc1ncc(CNC(C)C)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12 96114502 OAZHEVLBFCKMPL-UHFFFAOYSA-N 392.411 4.136 0 40 GIAB biogenic COc1ccc(-n2nc3ccc4c(c3n2)[C@H](c2ccco2)CC(=O)N4)cc1Cl 96118021 AMVIOEQPEUKBLR-LBPRGKRZSA-N 394.818 4.150 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccccc1Cc1nc(-c2ccncc2)no1 96119636 KPRKORDKZGRPQC-ZHACJKMWSA-N 382.423 4.374 0 40 GIAB COc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC 100835161 QJVWJKZXESUFBZ-MRXNPFEDSA-N 398.850 4.013 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 219687413 ZRPDHZQKXWIZCG-HUUCEWRRSA-N 392.293 4.109 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590361 POXDYZYAWZCDCW-UZCIPKQKSA-N 389.908 4.429 0 40 GIAB CCC(CC)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224313085 PSIAFOPEDBICLW-UHFFFAOYSA-N 388.533 4.047 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c1 224826857 FDIXEHFOFOBQDK-PMACEKPBSA-N 395.484 4.177 0 40 GIAB S=C(NCc1ccc(-n2ccnc2)cc1)Nc1cccc(Br)c1 225452651 AQRXAIYRIHIIFL-UHFFFAOYSA-N 387.306 4.121 0 40 GIAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225689189 SUQSCGUCERRKCB-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CNc1cccc(Cl)c1 408972878 HFMWXSQWTCXXRQ-FRKPEAEDSA-N 388.832 4.175 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(C)cc1 409040050 XNTOSRRQOSJYLW-PDGQHHTCSA-N 396.512 4.002 0 40 GIAB COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1 585151843 VYUDCLFCUKMKNZ-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB Cc1ccccc1OC[C@]1(O)COCCN([C@H]2CC[C@H](C(C)(C)C)CC2)C1 585284887 AMEUOGJLGCQYEC-TXTKFYIRSA-N 375.553 4.042 0 40 GIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@@H](Oc2nccs2)C1 585320492 FJQXWWYSQZBOSB-MRXNPFEDSA-N 391.452 4.245 0 40 GIAB CCOc1ncccc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615153724 CLOUBENLOXUZTM-UZLBHIALSA-N 397.494 4.139 0 40 GIAB Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncc1F 1888987364 YDWPPOOSCLZCOV-UHFFFAOYSA-N 389.474 4.077 0 40 GIAB CCOC(=O)COc1ccc2cc(Br)ccc2c1Br 626449 VUHZWVRIPSGTRG-UHFFFAOYSA-N 388.055 4.307 0 40 GIAB COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 632189 WWZJOYBFWHHHKS-HNNXBMFYSA-N 381.215 4.054 0 40 GIAB O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1cc(Cl)ccc1Cl 710195 WEDLVJXKRPHYQL-UHFFFAOYSA-N 383.618 4.135 0 40 GIAB CCOc1ccc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2c1 795143 ABGDQFAURUXBNY-UHFFFAOYSA-N 377.448 4.026 0 40 GIAB O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 994461 JKHLDCMJLKXUBM-UHFFFAOYSA-N 378.354 4.071 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1 1346483 DHXWXYRCRSGNTI-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB Cn1cc(Br)c(-c2cccc(NC(=O)c3cccnc3Cl)c2)n1 2147944 UZSAHDHCYQMFSP-UHFFFAOYSA-N 391.656 4.150 0 40 GIAB CCCCSc1nc(NCCCO)c2c3c(sc2n1)COC(C)(C)C3 2417342 LETJZCLVGWUWTD-UHFFFAOYSA-N 381.567 4.229 0 40 GIAB CSc1ccccc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2466977 LHJRPNPAIMBADW-UHFFFAOYSA-N 381.482 4.192 0 40 GIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1OC 2691254 ITQKKPNNWBJWFC-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)NC3CCCCCC3)s2)cc1 3292635 XLJWWAPAWMFGQP-UHFFFAOYSA-N 392.550 4.221 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3N3CCCCC3)ccc12 3293412 HTAVMVVPXKHHHB-UHFFFAOYSA-N 392.455 4.109 0 40 GIAB CCC[C@H](CNC(=O)CSc1cccc[n+]1[O-])c1ccc(Cl)cc1Cl 3348343 XZQLBQAAAPLGLQ-CYBMUJFWSA-N 399.343 4.419 0 40 GIAB C[C@@H]1CCc2sc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)cc2C1 3382245 GIULCIMAKPHSCE-KDOFPFPSSA-N 383.513 4.224 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br 3506950 XYRWOFSZCXCSHT-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 3645247 RASXUNPHXFFJQP-UHFFFAOYSA-N 399.438 4.179 0 40 GIAB CCCCOc1ccc(-c2nnc3n2N[C@H](c2ccc(O)c(OC)c2)S3)cc1 3843264 XKVTVLBLRPWXIE-IBGZPJMESA-N 398.488 4.186 0 40 GIAB biogenic CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1 4120625 SSUIRZVWURPMBA-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)c(C)c1 4164083 ZXGPGXBVXKXVNX-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB O=C(C[C@H](NCCC1=CCCCC1)C(=O)O)Nc1cc(Cl)ccc1Cl 4280189 RVGOVFMRDZUSFK-INIZCTEOSA-N 385.291 4.255 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3ccccc3n2)cc1C 4651272 GKRQALFVQPZBBN-UHFFFAOYSA-N 384.483 4.491 0 40 GIAB O=C(COCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1 4698753 KTYAAAQCADMXGE-UHFFFAOYSA-N 387.650 4.241 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCCC(C)C 4731408 ZOSZSQUUBBOSQI-QHCPKHFHSA-N 389.499 4.184 0 40 GIAB Cc1ccccc1-n1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O 4905681 IKAVPBGOTODDJD-UHFFFAOYSA-N 394.833 4.302 0 40 GIAB O=c1c2cc(-c3ccccc3)sc2nnn1Cc1ccc(Br)cc1 5009945 OBZDASUJOZLBDG-UHFFFAOYSA-N 398.285 4.331 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)c1 5294651 VATAJJIGXMDKSJ-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1)CC2 5348053 YSBHGTSDHWDXRM-INIZCTEOSA-N 397.515 4.354 0 40 GIAB CCCCN(CCCC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC 5555461 KYWLBWPTMDFCKO-UHFFFAOYSA-N 388.533 4.411 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 5636686 SVKUIIHPWSJWBP-UHFFFAOYSA-N 382.485 4.123 0 40 GIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CCC(=O)O 5953071 AYPUXVCGGJUZGT-UHFFFAOYSA-N 381.837 4.049 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(OC)cc3)n[nH]2)cc1 6141465 JDRBHOIYDOWIPM-CYBMUJFWSA-N 382.489 4.162 0 40 GIAB CCc1ccccc1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 6247280 BQZVTDXKVVRPKW-UHFFFAOYSA-N 385.261 4.417 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C 6881947 GKYHJRJOULARTJ-STQMWFEESA-N 378.929 4.017 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 6963996 KVWQANAXLXETGX-YBFXNURJSA-N 394.452 4.202 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)c1 7882448 WEXVSDQPDDNFFE-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB C[C@H](NC(=O)CSc1nncn1-c1ccccc1)c1cccc2ccccc12 8211106 AOEFHASJENCXEY-INIZCTEOSA-N 388.496 4.390 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Oc2c1c(C)nn2-c1ccccc1 8559690 RSVMKMPXQPAXLN-MRXNPFEDSA-N 395.846 4.174 0 40 GIAB Cc1cccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)c1 8577818 SUJQLRSDTLZSLQ-UHFFFAOYSA-N 376.460 4.208 0 40 GIAB CN1CCC(NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)CC1 8721121 MTWJSELOAGQOPV-JOCHJYFZSA-N 376.548 4.050 0 40 GIAB COc1ccc(-n2ccnc(SCc3ccccc3Cl)c2=O)cc1OC 9761362 OYVNVEOWLJLDDA-UHFFFAOYSA-N 388.876 4.195 0 40 GIAB CC(=O)c1ccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 10506723 UYBSLBKXIYYSNH-UHFFFAOYSA-N 386.455 4.273 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 10541212 ZFBQNMKLVFUHOY-UHFFFAOYSA-N 378.432 4.310 0 40 GIAB COc1ccccc1OCC(=O)N1CCC(c2nc3ccccc3s2)CC1 11999832 ITTKLRIKSJLURL-UHFFFAOYSA-N 382.485 4.090 0 40 GIAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)CC(C)C 12389550 DFOMLYJIHGOQJS-UHFFFAOYSA-N 376.522 4.332 0 40 GIAB O=C(CCCc1ccc(Br)s1)NCCc1nc2ccccc2[nH]1 12525073 QHQVYQLHBHXNPZ-UHFFFAOYSA-N 392.322 4.069 0 40 GIAB C[C@H]1CN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)C[C@@H](C)O1 12602012 DJLNLRWTJFDHQO-IYBDPMFKSA-N 398.507 4.276 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cc1OC 12774433 YKTHVOIFJOEWLN-UHFFFAOYSA-N 389.517 4.181 0 40 GIAB C[C@@H](OCCCNC(=O)c1ccc(F)cc1Br)c1ccccc1 12874264 YVJUZWJUFMKWAT-CYBMUJFWSA-N 380.257 4.486 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1 12938129 WIYAURJTNBSKFA-IBGZPJMESA-N 388.389 4.286 0 40 GIAB CCOc1c(Br)cc(Cl)cc1NS(=O)(=O)c1cccs1 13007992 ZGZZIRTWICKXOF-UHFFFAOYSA-N 396.715 4.364 0 40 GIAB CC(C)(C)C(=O)N1CCc2ccc(NC(=O)COc3ccc(Cl)cc3)cc21 13695257 HQGAYJUOVSEZOK-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB Cc1cc(Cl)c(C(C)C)cc1OCC(=O)Nc1ccc(C(=O)N(C)C)cc1 14345241 FJCMSGRYTCAUMS-UHFFFAOYSA-N 388.895 4.491 0 40 GIAB CCCCCCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O 14608482 RYFLPCDBRCMRAL-UHFFFAOYSA-N 388.943 4.181 0 40 GIAB CN(C)[C@@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc(F)c1 17794499 QEQKEYXTDHGOLV-QHCPKHFHSA-N 376.475 4.454 0 40 GIAB COc1cccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4cccc(Cl)c4)C[C@H]32)c1 19019511 HCYKBRGNSPDTFZ-VABKMULXSA-N 398.934 4.185 0 40 GIAB COc1ccccc1CNc1ncc(-c2ccc(F)cc2)c(-c2nccn2C)n1 19291716 PYIHPRBNVGNHBV-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB Cc1ncc(CN2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cn1 19564388 CJBRPYGVUIGVHB-AWEZNQCLSA-N 391.397 4.028 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCSc2ccc(C)cc2)cc1OC 20045676 YBWBWFHSZCPGDI-HNNXBMFYSA-N 391.558 4.401 0 40 GIAB O=C(O)Cc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 20143683 WZPZXYXSBBUXFV-UHFFFAOYSA-N 399.402 4.339 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Cl)s1 21373381 JJVHJVHJNKJTJH-UHFFFAOYSA-N 382.872 4.397 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1ccccc1C(=O)c1cccs1 21479867 UMUJGVYDIWONEI-UHFFFAOYSA-N 384.409 4.106 0 40 GIAB C[C@@H](NC(=O)CN(Cc1ccccc1)Cc1ccco1)c1ccc(F)cc1F 21582047 JAUGLNYVCQGFLG-MRXNPFEDSA-N 384.426 4.437 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CN[C@@H](C)[C@@H](O)c3ccccc3)o2)cc1 22076230 ZIVQDTQJVZJMLV-KSFYIVLOSA-N 379.456 4.335 0 40 GIAB C[C@@H](Sc1nnc(N2CCCC2)n1C1CC1)c1nnc(-c2ccccc2)o1 22613547 NUFIYIYMJIOVKC-CYBMUJFWSA-N 382.493 4.117 0 40 GIAB COC(=O)c1ccccc1C(=O)OCc1cc(-c2cc3ccccc3o2)on1 22769091 XSICUGUOGZBKKT-UHFFFAOYSA-N 377.352 4.231 0 40 GIAB C[C@]1(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)Cc2ccccc2C(=O)O1 23042321 UZVFRVQWZWCBDA-DENIHFKCSA-N 395.455 4.265 0 40 GIAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCOCC1 23182256 RQRIRWUJWZDVMS-GUYCJALGSA-N 395.981 4.150 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 24980849 XQZALXASPOANSL-UHFFFAOYSA-N 385.367 4.371 0 40 GIAB CCc1ccc([C@H](NC(=O)CN(C)C(=O)c2ccccc2)c2cccs2)cc1 29429462 BOXYXLJGBXRJFZ-QFIPXVFZSA-N 392.524 4.288 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)c1 29765268 IXIOWKDOKBMJCQ-CQSZACIVSA-N 375.852 4.327 0 40 GIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1nc2c(s1)CCC2 32772646 KQAGOHWVACNCLY-AATRIKPKSA-N 376.865 4.098 0 40 GIAB CC[C@H](C)[C@@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 32848627 SUVJAURYCCQGMI-SCLBCKFNSA-N 390.409 4.194 0 40 GIAB COc1ccc([C@@H]2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)cc1 38566698 DVMKNVUZOVBFRT-CQSZACIVSA-N 380.271 4.397 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)n1 40129049 HSFYYGOTNUMJKK-UHFFFAOYSA-N 392.440 4.034 0 40 GIAB C[C@@H](c1ccccc1Cl)N(C)C(=O)Nc1ccccc1SCC(N)=O 47516708 UPCNBBXZWZOTHN-LBPRGKRZSA-N 377.897 4.142 0 40 GIAB O=C(c1cnc2ccccc2n1)N1CCC[C@@H]1c1ccc(Br)cc1 48374912 WOXZNAZLOGKJMY-GOSISDBHSA-N 382.261 4.370 0 40 GIAB CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)[C@]2(C)CC2(Cl)Cl)c1 58218054 DPZUPJJDDLQLTL-HNNXBMFYSA-N 377.699 4.343 0 40 GIAB O=C(/N=c1\[nH]ccn1Cc1ccccc1)c1ccc(-c2ccccc2F)s1 58393454 RLHIMPKQAHTEIG-UHFFFAOYSA-N 377.444 4.473 0 40 GIAB COc1cccc([C@H](CNC(=O)C2(c3ccc(F)cc3)CCCC2)N(C)C)c1 69232845 SQXLJVUNNOQPNF-NRFANRHFSA-N 384.495 4.065 0 40 GIAB OCc1ccc(-c2cncc([C@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)n2)cc1 72359869 MAHDIRSFGBEBMP-QFIPXVFZSA-N 398.510 4.497 0 40 GIAB CC(C)CN1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371206 FTXXCQUWNPWJJH-OAHLLOKOSA-N 381.442 4.495 0 40 GIAB Cc1cccc(OCCCCC(=O)N2C[C@@H]3CN(Cc4ccccc4)C[C@H]3C2)c1 79049289 JIPLYQMSUWOZEZ-GOTSBHOMSA-N 392.543 4.135 0 40 GIAB Cc1n[nH]c(=O)c(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1C 84052076 PDUHWSJKPFBUFR-UHFFFAOYSA-N 387.361 4.325 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2nc(SC)n3ccccc23)cc1 89991105 VIHYRGZEHMUGIY-QGZVFWFLSA-N 381.501 4.432 0 40 GIAB Cc1ccc2c(-c3cc4c(CN5CCOCC5)cnc(C)c4o3)cc(=O)oc2c1 95472090 GSEASFIJITWOJP-UHFFFAOYSA-N 390.439 4.050 0 40 GIAB Cc1ncc(CNC2CC2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95476150 PILUCHKFLVYXKA-UHFFFAOYSA-N 385.261 4.382 0 40 GIAB COC(=O)C[C@H](c1oc(CSc2ccc(F)cc2F)cc(=O)c1O)C(C)C 95478506 WGQBBGVUEIIGBY-ZDUSSCGKSA-N 398.427 4.219 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 95482318 FVKAQMHYSNUCEY-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB O=C(CN1CCc2ccccc2C1)Nc1nc(-c2ccc(F)c(F)c2)cs1 95958132 ROYGFJDVJXOCQA-UHFFFAOYSA-N 385.439 4.085 0 40 GIAB O=C(C[C@@H]1CCOc2ccccc21)NCC1(c2ccccc2Cl)CCOCC1 95960141 JTEUXHSJLLJRPN-KRWDZBQOSA-N 399.918 4.461 0 40 GIAB CO[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3Br)cc2)C1 96122486 ZRZVMYGQLIBKCX-MRXNPFEDSA-N 389.293 4.317 0 40 GIAB CC(C)(C)NC(=O)[C@H]1[C@H]2C[C@@]3(Oc4ccccc42)N1c1ccccc1C3(C)C 221855617 LFAGUTNTSYRCDI-GANZUKCXSA-N 376.500 4.344 0 40 GIAB CCOc1ccc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1Cl 222644541 IJUKOBPQNBCVQR-UHFFFAOYSA-N 392.242 4.372 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCNc1ccnc2cc(Cl)ccc12 222954376 QBOBGQMNYWXHPF-UHFFFAOYSA-N 390.270 4.392 0 40 GIAB O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 223370129 UOPUCMIGMCZIEX-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224144187 LKDUIUSGPGJRCR-IBGZPJMESA-N 398.572 4.277 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)Cc2ccc(Br)cc2)c1 224619732 LCLBIOWXUYFYLQ-UHFFFAOYSA-N 396.350 4.194 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)c1 225068056 DPZCXYUPYCAHSB-CQSZACIVSA-N 384.501 4.438 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225162464 QTMMAQSFAVDJHZ-NRFANRHFSA-N 384.495 4.010 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1ccc(Br)cc1F 225442656 KIHQMOXLQXZZID-UHFFFAOYSA-N 383.286 4.474 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)cc1C(=O)OC 225753318 ISRXNUKYFZEWST-UHFFFAOYSA-N 397.471 4.331 0 40 GIAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225842097 PMRFGSPNQYKRQO-NRFANRHFSA-N 379.497 4.432 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccccc3OC)OC2)cc1Cl 225921363 RWADSVRVEXQYAX-UHFFFAOYSA-N 391.851 4.048 0 40 GIAB C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 239274862 ATXXWKBLLHUZCR-DVZHBHJUSA-N 396.413 4.397 0 40 GIAB O=C(NC(=S)NCc1ccccc1)c1cccc2c(Br)cccc12 408628983 YYVSBNPQTMJRTH-UHFFFAOYSA-N 399.313 4.407 0 40 GIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3cccc(C)c3)C1=O)OCO2 409099931 RVONVBQUDGQNNT-DJKKODMXSA-N 397.452 4.359 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O 409224684 IQHSHBAMESDSCB-CPNJWEJPSA-N 394.471 4.275 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409411293 WAWMQEYELUQLAQ-INIZCTEOSA-N 388.533 4.331 0 40 GIAB O=C(Nc1c(F)cccc1F)c1ccccc1NS(=O)(=O)c1ccccc1 409412375 VMWXONQXZQIVTK-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@H]2CCO[C@H](c3nccn3C)C2)cc1Cl 574609910 QWGVNWXTXVKGNZ-NHYWBVRUSA-N 383.279 4.077 0 40 GIAB COc1ccc(/C=C/C(=O)NC[C@H](c2ccco2)c2cccs2)cc1OC 585146719 GYVBMLQEQLIZRZ-XAVKZTDYSA-N 383.469 4.320 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)N1CCC[C@@H]([C@@H]2CCCCO2)C1)CC3 664609630 JMGFIDNTLZRBEM-PNCHPQGNSA-N 395.547 4.324 0 40 GIAB Cc1ccccc1-n1cc(CNc2ccc(SCCN3CCCC3)cc2)nn1 1662794722 RBLBGUVKMMGDBO-UHFFFAOYSA-N 393.560 4.376 0 40 GIAB FC(F)(F)c1ccc(N2CCC(COc3ccc(C4CC4)nn3)CC2)nc1 1775996020 RECYDXCBIKSSLZ-UHFFFAOYSA-N 378.398 4.063 0 40 GIAB CCn1cc2nc(SCc3ccc(Cl)cc3)n(CC(C)C)c(=O)c2n1 1888974308 NJGFLAZZJNEEOP-UHFFFAOYSA-N 376.913 4.215 0 40 GIAB CC(C)S(=O)(=O)N1CCC([C@H]2CCCCN2Cc2ccc(Cl)cc2)CC1 2056226550 UMWGYAGBJGKEOT-HXUWFJFHSA-N 399.000 4.145 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1 1003949 SULNWNYJHJVDOA-UHFFFAOYSA-N 395.528 4.184 0 40 GIAB CCOC(=O)[C@@H](C)n1cnc2scc(-c3ccc(OC(C)C)cc3)c2c1=O 1784793 HJOCGDLXGHRESD-CYBMUJFWSA-N 386.473 4.036 0 40 GIAB CN(C)Cn1nc(-c2cccnc2)n(-c2ccc(SC(F)F)cc2)c1=S 3277939 RKKSOZUKANEGPD-UHFFFAOYSA-N 393.488 4.299 0 40 GIAB Cc1noc(C)c1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3416613 NISATTDIKYBNJF-OAQYLSRUSA-N 383.375 4.395 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N[C@H]1CCCc2ccccc21 3424304 AYECFCWYYIXEEQ-IBGZPJMESA-N 392.528 4.170 0 40 GIAB C[C@H](OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3442492 GFHDADJQNRQZCR-NSHDSACASA-N 387.848 4.043 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C 3482751 LWYQIPWGTHXUBO-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB c1ccc(-c2nnc(CSc3ncnc4c3cnn4-c3ccccc3)o2)cc1 3550350 ZRRWSFWABSAUJL-UHFFFAOYSA-N 386.440 4.158 0 40 GIAB CCOC(=O)c1sc2nc(NC(=O)c3ccccc3OC)sc2c1C 4088251 REVPMYPPDOOTKG-UHFFFAOYSA-N 376.459 4.104 0 40 GIAB CC[C@@H](C(=O)NCCCCNC(=O)[C@H](CC)c1ccccc1)c1ccccc1 4113276 MZQYFDXKTDUOPW-FGZHOGPDSA-N 380.532 4.387 0 40 GIAB CCCCOCCCNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 4699624 CMMZHPWNTBLRGV-UHFFFAOYSA-N 382.504 4.455 0 40 GIAB CC1=Nc2ccccc2N=C(NC(=O)/C=C/C(=O)O)[C@H]1c1ccc(Cl)cc1 4715770 HTHOWNSWIFRJRB-GNISGLHKSA-N 381.819 4.017 0 40 GIAB O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccc(F)cc1 4852971 SXKNZBFXCFQTLM-UHFFFAOYSA-N 392.814 4.139 0 40 GIAB O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc(F)cc2)on1 4880451 UBOUGIPCDGIMTB-UHFFFAOYSA-N 377.169 4.201 0 40 GIAB COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4ccc(Cl)cc4)N3C2=S)cc1 5274754 BGRCSBGTEFCFIG-RDJZCZTQSA-N 390.917 4.096 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 5858848 SJOVBSSCWIYCLG-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nnc3n2CCCCC3)c2ccccc2S1 6097227 HLDPXCAIWCQFOQ-AWEZNQCLSA-N 388.562 4.014 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)cc1 6199331 FQCLCJJNQHBPJA-XMHGGMMESA-N 379.460 4.061 0 40 GIAB CCN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O 6325805 YJAUKJQOBGRYHQ-GZTJUZNOSA-N 384.413 4.230 0 40 GIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cc2ccccc2o1 6886018 DCQRLROROZNOEQ-UHFFFAOYSA-N 382.375 4.486 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(NC(=O)c2cccs2)cc1 7268988 KHKOQIWYWPVPFF-QGZVFWFLSA-N 378.453 4.254 0 40 GIAB CCOC(=O)CSCc1nc2ccccc2c(-c2ccccc2)c1C(=O)OC 7495552 YVWRQYGAHQXLCV-UHFFFAOYSA-N 395.480 4.485 0 40 GIAB CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)cc2)nc1-c1ccccc1 7614222 YTOLIORMDYPSRC-UHFFFAOYSA-N 396.468 4.177 0 40 GIAB O=C1c2ccccc2C(=O)N1CCSc1ncc(C(F)(F)F)cc1Cl 7778251 PWRQJTYQVGAIFW-UHFFFAOYSA-N 386.782 4.142 0 40 GIAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1 7881995 VCNIUNDWEIFCFB-GXTWGEPZSA-N 377.271 4.224 0 40 GIAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 8643900 ZLLWHWHZQCSMMJ-VWLOTQADSA-N 398.462 4.312 0 40 GIAB O=C1CCCN1c1ccc(C2=NN=C(Nc3ccc(Cl)cc3)SC2)cc1 8987642 SGGJQLAOUMVFCL-UHFFFAOYSA-N 384.892 4.386 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5cc(C)ccn5)c4ncn3n2)cc1 9344241 JRMYQNIQIRGACI-UHFFFAOYSA-N 384.443 4.064 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N[C@@H]1CCN(Cc2ccccc2)C1 9496268 PQESSJIZBKZKJH-JOCHJYFZSA-N 386.495 4.123 0 40 GIAB c1ccc(CCNc2nnc(SCc3nnc(-c4ccco4)o3)s2)cc1 9609747 LTOZDGMFQOHOSB-UHFFFAOYSA-N 385.474 4.128 0 40 GIAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccco1 12323575 FGZTXZRFBKYKLU-UHFFFAOYSA-N 386.473 4.193 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)[C@H](C(=O)NC1CC1)c1ccccc1 12515868 FNCBPSGVHMPXQS-QHCPKHFHSA-N 377.532 4.129 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c(C(C)C)cccc12 12538003 DRCQZSPVFSNTJA-UHFFFAOYSA-N 393.512 4.496 0 40 GIAB CCc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4O)CC3)cs2)cc1 12555772 WMIJMTHYMIGTJW-UHFFFAOYSA-N 393.512 4.041 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(Cl)c1Cl 12899916 XFYGTXRTYWQONR-LBPRGKRZSA-N 375.259 4.407 0 40 GIAB COc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1OC(F)F 12940178 GSBDJPAJXGTTIO-MRXNPFEDSA-N 393.386 4.107 0 40 GIAB Cc1nc2c3ccccc3nc(SCCC(=O)Nc3ccccc3Cl)n2n1 13231254 RJSKJIUYGMNRAQ-UHFFFAOYSA-N 397.891 4.360 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1C 13992448 PGJJGMFTVJHQEL-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1 14246691 ZNSRKHQVTXLQDT-OAQYLSRUSA-N 392.455 4.156 0 40 GIAB CCOc1ccccc1NC(=O)c1cnc(Nc2nc(C)c(C)s2)nc1C 14607516 IOJKOVODJHIZDT-UHFFFAOYSA-N 383.477 4.253 0 40 GIAB CCOc1ccccc1CS[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15493290 FCADDSVMMPWNLK-OAHLLOKOSA-N 398.528 4.471 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4cccs4)nc32)c1 15842260 CDDBALCRGAVDFG-UHFFFAOYSA-N 375.457 4.422 0 40 GIAB CCCN1C=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc21 15867507 PSRCZAYFVCKJRK-UHFFFAOYSA-N 385.489 4.009 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1 16031956 CXMRGBPOMQBJIV-GOSISDBHSA-N 390.936 4.447 0 40 GIAB CCOC(=O)[C@@H]1CCCCN1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 16695690 ZYOLIKOENKPFJA-NZQKXSOJSA-N 399.462 4.351 0 40 GIAB O=C(c1cccnc1)N1CCO[C@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19687748 QWIFDDLBRYXFLK-FQEVSTJZSA-N 379.847 4.011 0 40 GIAB O=C(O)c1ccc(CSc2nnc(-c3ccc(Br)cc3)[nH]2)cc1 19927808 DMRXTVBLWNVYCL-UHFFFAOYSA-N 390.262 4.225 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20039413 XTDABYDMHBQFOV-UHFFFAOYSA-N 394.496 4.018 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1Br 20142336 RTUIEQMPHBZSMR-UHFFFAOYSA-N 378.222 4.107 0 40 GIAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(-c2ccc(F)cc2)o1 21499673 KTSQSISKUBYSNV-UHFFFAOYSA-N 380.327 4.255 0 40 GIAB Cc1cc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nc(C)n1 24567943 PEBLUXLRUJUYFY-IBGZPJMESA-N 391.496 4.352 0 40 GIAB Cc1cc(N2CCOCC2)ccc1N[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 27181681 KIZNWSVEOAOLRY-KRWDZBQOSA-N 377.488 4.305 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccccc3o2)N2CCCCC2)cc1 28288898 AUNZDMBGQJYUOA-HXUWFJFHSA-N 390.483 4.058 0 40 GIAB O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCO[C@H](c2ccc(F)cc2)C1 30041527 AWBWEGFYLBRCMW-IBGZPJMESA-N 386.810 4.348 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1OC 32115358 DZZOLDOVQWYSED-UHFFFAOYSA-N 390.867 4.495 0 40 GIAB Cc1nc2ccc(C(=O)Nc3cccc(OC[C@H]4CCCO4)c3)cc2nc1C 32776650 MAQVRKHZOGKBDU-LJQANCHMSA-N 377.444 4.057 0 40 GIAB O=C(/C=C/c1cccs1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 32876329 NYWZDQSLBNIOCC-AATRIKPKSA-N 381.497 4.387 0 40 GIAB CCc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 33418173 PFINJXXPDFXHLH-UHFFFAOYSA-N 394.544 4.318 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1 38755252 USXGTHOEHFSLNC-JOCHJYFZSA-N 392.474 4.485 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)C12CC3CC(CC(C3)C1)C2 39599878 BFLUWJCJGQYXBE-BKFJGOEFSA-N 382.456 4.146 0 40 GIAB C[C@@H](NC(=O)c1cccc(Cl)c1)c1cc2c(cc1Br)OCCO2 40156021 GWFWDKUVVVVQNH-SNVBAGLBSA-N 396.668 4.365 0 40 GIAB O=C(c1cc2sccc2n1Cc1ccccc1)N(CCO)Cc1ccccc1 40809178 OTYIFNSHOQJJAO-UHFFFAOYSA-N 390.508 4.386 0 40 GIAB CC[C@@H](NC(=O)Cc1csc(NC(=O)C(C)C)n1)c1ccc(Cl)cc1 44403928 PDJDFABIKVJCDO-OAHLLOKOSA-N 379.913 4.201 0 40 GIAB CC(C)c1cccc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)c1 44841625 KZFVQUCUCKUXHB-UHFFFAOYSA-N 380.488 4.472 0 40 GIAB Cc1oc(C)c(C(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)c1C 48375044 GVZPJWYQDONNFM-SNVBAGLBSA-N 394.265 4.230 0 40 GIAB COc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n[nH]2)c1 51315772 IHEYNSKWOISFPJ-UHFFFAOYSA-N 375.472 4.180 0 40 GIAB COc1ccc(C2(CNC(=O)c3cc4ccccc4s3)CCOCC2)cc1 56451981 DGGZQPIWQZCJPV-UHFFFAOYSA-N 381.497 4.388 0 40 GIAB CCOc1cccc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 57669909 YVMKWTCLWFSKFY-UHFFFAOYSA-N 387.476 4.211 0 40 GIAB Cn1ccc2c(NC(=O)c3cccc(I)c3)cccc21 58296791 MTMKWSFOLFBGLP-UHFFFAOYSA-N 376.197 4.035 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)n1 67277340 IQZFYLWLTDGBLB-UHFFFAOYSA-N 395.846 4.386 0 40 GIAB CC(C)(C)c1cnc(C(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)o1 68483146 WRSXKWLLPZCDNF-AWEZNQCLSA-N 398.438 4.181 0 40 GIAB C[C@@H](NC(=O)CCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 69419491 ZCWPVRUNPHWBQO-CQSZACIVSA-N 375.852 4.148 0 40 GIAB CCCCOc1ccccc1-c1cc(C(=O)NCc2ccc(OC)cc2)[nH]n1 71113074 XEVKVTQYRLYTGF-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2-c2noc(CCC(=O)O)n2)cc1C 71195301 NMXYNDPXMSCNLM-UHFFFAOYSA-N 388.427 4.223 0 40 GIAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 95481681 IZHZPPYEDXTXRP-QGZVFWFLSA-N 384.545 4.420 0 40 GIAB Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(Cl)ccc(Cl)c4n3)cc12 96002251 RPGABHBZVRSLKC-UHFFFAOYSA-N 386.242 4.384 0 40 GIAB COc1ccc2cc(C(=O)NCc3ccc(C(=O)c4ccccc4)s3)[nH]c2c1 96119924 VWQKBLDGIODLQT-UHFFFAOYSA-N 390.464 4.399 0 40 GIAB CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2[nH]cnc2Sc2ccc(Cl)cn2)cc1 96270411 JCDQNWAFZWEYBZ-CVEARBPZSA-N 398.919 4.468 0 40 GIAB CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 96483878 MOGAOPRZZBRNKP-OWBHPGMISA-N 392.480 4.076 0 40 GIAB CNC[C@H]1CC[C@H](c2cc(CN(C)Cc3cccc(OC(C)C)c3)n(C)n2)CC1 100687671 IGGUFZXFNYXCNZ-TYKWCNGQSA-N 398.595 4.333 0 40 GIAB CCOC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=O)cc1 101792721 YJBQBRVYMJNFRP-LDADJPATSA-N 397.452 4.108 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(OCCC(C)C)cc3)CC2=O)cc1 103717143 IZCFOHLUWFVBIJ-GOSISDBHSA-N 380.488 4.412 0 40 GIAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 216444985 FISVQQHKUSJTLS-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB CC[C@H](NC(=O)[C@H](C)Oc1cccc(Cl)c1)c1ccc(OC)c(OC)c1 219292970 LRTZBNWXKCHSPK-GUYCJALGSA-N 377.868 4.392 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 222411919 GSGUUGGTYZEDJH-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222719375 DYUZAYLUXKPBRS-DYVFJYSZSA-N 375.852 4.146 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 223814319 LXJRUOWWPVDADQ-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 224386492 GZJWQSZEPIHPIO-UHFFFAOYSA-N 375.534 4.422 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224703389 IHNQGZJCBURHKU-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225132469 XXYYBVSCOSHECX-PMACEKPBSA-N 380.532 4.178 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 225640061 QWXCDLLKPQTTCU-UHFFFAOYSA-N 384.888 4.462 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCCN(CC)CC)cc1)C1CC1 225672485 WXXRSSPGUHRKQX-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1cccc(N2CCCC2=O)c1 225705317 HXMPVDCFSMYRCT-HXUWFJFHSA-N 395.528 4.186 0 40 GIAB CC(C)(C)NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(C(F)(F)F)n1 225896525 HBQDTXTWBRRUSG-UHFFFAOYSA-N 395.454 4.101 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3nc(-n4nc(C)cc4C)sc3c2)cc1 226306246 VMLYPJZOAFYTBA-UHFFFAOYSA-N 398.513 4.208 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1[C@H]2CCCC[C@H]21 247487063 LDBRVIFQXGKARG-AWWSKVOZSA-N 377.484 4.294 0 40 GIAB CCCC(=O)N1CCC(Cc2ccc(-c3cccc(C)c3)cc2)(C(=O)NC)CC1 257232749 GMFLPCPOYSTMOQ-UHFFFAOYSA-N 392.543 4.359 0 40 GIAB Fc1cccc(CN2CC[C@@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)c1 306144166 YXYRVWGELWOWEG-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)S2)cc1 408776452 OWDIXJLSBBZXHV-LZOLKVDOSA-N 390.892 4.216 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccc(F)cc1 409101809 WQVGNGNMDIZFKN-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409245425 SRXIWDPCBCXQBI-CPNJWEJPSA-N 394.471 4.275 0 40 GIAB O=C1CC[C@@]2(C(=O)Nc3ccccc3)N1c1ccccc1-c1nc3ccccc3n12 585139059 LHLGBHCGDMBXAJ-XMMPIXPASA-N 394.434 4.135 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)N[C@H]1CCN(Cc2ccsc2)C1 675008261 MLTBPJRETJNIHE-AWEZNQCLSA-N 383.344 4.378 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)CCc2cccnc2)CN1c1ccc(F)cc1 1615125185 ZNYOEGBJOVDFJF-QHCPKHFHSA-N 381.495 4.203 0 40 GIAB Cc1cccc(N2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)c1C 2298070650 QMQIYSCZHUERJU-UHFFFAOYSA-N 392.547 4.191 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1C 917160 ZFMFPOYJYFTFNC-UHFFFAOYSA-N 386.452 4.168 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)c1 933577 ZYZVTTHIMSTDKN-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 2635701 JDYWBIFIVMFNFG-OAHLLOKOSA-N 390.512 4.215 0 40 GIAB O=C1c2ccccc2-c2nn(C(=O)c3cc(F)c(F)c(F)c3F)c3cccc1c23 3235239 TWDJEZYGEBFOTN-UHFFFAOYSA-N 396.299 4.493 0 40 GIAB Cc1ccccc1-n1c(C)nnc1S[C@H](C)C(=O)NCCC1=CCCCC1 3455948 XOWCTGGOABBOFD-MRXNPFEDSA-N 384.549 4.371 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C 3497700 CHWKXFIYORUVLA-UHFFFAOYSA-N 389.879 4.333 0 40 GIAB C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 4033936 RBFJBTBQRUCXTP-SNVBAGLBSA-N 399.476 4.340 0 40 GIAB CCn1c(SCC(=O)OCc2ccccc2)nnc1-c1c[nH]c2ccccc12 4138616 DLPBPJNPNRNMTL-UHFFFAOYSA-N 392.484 4.282 0 40 GIAB Cc1ccc(Cn2c(SCC(=O)c3ccc[nH]3)nc3ccccc3c2=O)cc1 4411771 VSKUSDUCTQPZMO-UHFFFAOYSA-N 389.480 4.056 0 40 GIAB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N[C@H]1CCCc2ccccc21 4934808 XYARGWHFLAYCHD-KXBFYZLASA-N 393.512 4.335 0 40 GIAB CC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)o2)C1=O 5007672 WOCICRVBQJBGCY-LFIBNONCSA-N 385.441 4.325 0 40 GIAB COCCn1c(SCc2ccccc2C(F)(F)F)nc2ccccc2c1=O 5016301 WQIOUCFVWKPSEA-UHFFFAOYSA-N 394.418 4.354 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1F)c1ccc2c(c1)CCCC2 5126736 MKOKJMFLLGWGMN-UHFFFAOYSA-N 384.270 4.268 0 40 GIAB Cc1ccc(S(=O)(=O)NCCn2c3ccccc3c3c(C)cc(C)nc32)cc1 5274226 FTKKPBHFGARHFI-UHFFFAOYSA-N 393.512 4.093 0 40 GIAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 5516249 VEMSTSLRXQWXAU-DHIUTWEWSA-N 393.450 4.194 0 40 GIAB Cc1ccnc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c1 6276371 NXMAVXCVROHSKG-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB CC(C)/N=C1\S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C(=O)N1C(C)C 6325042 DFNIFBBBFLWCQS-WBCKRXDOSA-N 397.500 4.265 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1 6476866 IOWJLYQQZHAZFK-UHFFFAOYSA-N 378.457 4.268 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O 6657362 JGXUSUUPDZQDCF-GZTJUZNOSA-N 385.441 4.488 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2nc(-c3cccnc3)cs2)cc1 6830909 RMFFGZQPTNYILE-UHFFFAOYSA-N 381.457 4.205 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1ccccc1 6842990 FYBGPMMIMFTERV-KRWDZBQOSA-N 378.457 4.140 0 40 GIAB O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1c(F)c(F)cc(F)c1F 6876463 WOFZTZXMMDTZOL-UHFFFAOYSA-N 398.287 4.192 0 40 GIAB C[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccccc1 6942234 GJPICXCWNMKPJA-ZDUSSCGKSA-N 384.277 4.373 0 40 GIAB O=C(/C=C/c1c(F)cccc1Cl)OCC(=O)c1ccc2c(c1)OCCCO2 7087061 PXJSCZDSFSFQST-SOFGYWHQSA-N 390.794 4.080 0 40 GIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc(N2CCCC2=O)cc1 7551130 TVYCGNKGXMDNEV-UHFFFAOYSA-N 392.238 4.160 0 40 GIAB CCOc1cc(/C=C2\CCn3c2nc2sc(CC)cc2c3=O)ccc1OC 7700729 SVCZWNYDDHHMNL-GXDHUFHOSA-N 382.485 4.372 0 40 GIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(c2ccccc2)CC1 7909190 PWEJJCQOPOHJPQ-UHFFFAOYSA-N 383.451 4.457 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c(C)c1 7928067 JCCFGGLGWZQPRG-CQSZACIVSA-N 376.378 4.314 0 40 GIAB CCOc1ccc(CCNC(=O)CCOc2cc(C)ccc2C)cc1OCC 7985433 ZNWVEHRAVWHNQP-UHFFFAOYSA-N 385.504 4.229 0 40 GIAB COc1ccccc1-c1nnc(S[C@H]2C[C@@H](C)OC2=O)n1C1CCCCC1 8393326 SJUGSJLOGQRGJU-DYVFJYSZSA-N 387.505 4.255 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3cccs3)s2)cc1 8771426 KHHAPBPZADTUOD-UHFFFAOYSA-N 386.502 4.395 0 40 GIAB COc1cc(CN(C)C(=O)Cc2c(C)noc2C)ccc1OCc1ccccc1 8852602 DZSYLVBQIJAGGP-UHFFFAOYSA-N 394.471 4.080 0 40 GIAB O=C(NCCCc1ccc(F)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 9062677 INZBXYNPGMHAAL-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cnn(-c2ccccc2)c1 9856280 DXPXZEWTDGMFJM-UHFFFAOYSA-N 379.423 4.439 0 40 GIAB Cc1ccc(SCCC(=O)O[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 10210688 VPHFARZQUCPJIX-MRXNPFEDSA-N 386.517 4.114 0 40 GIAB O=C(COC(=O)Cc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 10530651 KGMMIOWLBHYHGE-UHFFFAOYSA-N 377.771 4.145 0 40 GIAB Cc1ccc2oc(C(=O)N(C)Cc3ccccc3N3CCCCC3)cc(=O)c2c1 10899493 SBWWKIFUKXVIJZ-UHFFFAOYSA-N 390.483 4.364 0 40 GIAB COc1cccc(-n2nnc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2C)c1 11666743 IGKPSYGOGKUBJX-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB CCCC(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 12160605 UYZJNZKOSOLFML-CFVMTHIKSA-N 386.462 4.333 0 40 GIAB O=C1CCC(C(=O)NC2CCN(C[C@@H](c3ccccc3)C3CCCC3)CC2)CC1 12188827 BOADUAHELXUMHO-DEOSSOPVSA-N 396.575 4.300 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)NC[C@H](c1ccccc1F)N1CCCC1 12200941 UTPIDLSCHXLNCL-LJQANCHMSA-N 382.435 4.153 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2ccc3c(c2)CCC3)C1 12238700 CIFAIBAZGBSBST-JOCHJYFZSA-N 398.510 4.471 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)Cn1c(=S)n(C)c2ccccc21 12544225 ZJTFMINMEYDDSA-UHFFFAOYSA-N 377.517 4.044 0 40 GIAB CC[C@@H]1CCc2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2C1 12769658 JLGLRORSMIDHSD-OAHLLOKOSA-N 395.528 4.313 0 40 GIAB CCOc1ccccc1-c1nc(CC(=O)Nc2nnc(C(C)C)s2)cs1 12851222 KLVPVLIGDJCQNV-UHFFFAOYSA-N 388.518 4.365 0 40 GIAB O=C(/C=C/c1ccccc1)NCCC(=O)N[C@H](Cc1ccccc1)c1ccccc1 12910835 VNFSHDVFMQQGFM-GQRCBVMOSA-N 398.506 4.306 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716099 AZVPAWVODKIENW-LJQANCHMSA-N 388.533 4.104 0 40 GIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(c1ccccc1)c1ccccc1 13731817 XMBIQPOVGYNNRR-QFIPXVFZSA-N 398.462 4.112 0 40 GIAB Cc1nc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)cc2s1 14496338 KTPPCTDEKSWRJF-AWEZNQCLSA-N 399.903 4.245 0 40 GIAB COc1ccc(C(=O)N[C@@H](c2cccnc2)c2cc(C)ccc2C)cc1OC 15839830 RAQJVYUWHSDJIB-QFIPXVFZSA-N 376.456 4.235 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccccc2Cl)N2CCC(C)CC2)o1 15860303 TVNZDLVRLRCOJR-SFHVURJKSA-N 390.911 4.210 0 40 GIAB FC(F)(F)c1cc(-c2ccccc2)nc(SCc2cn3cccnc3n2)n1 16492724 ZOVQEWRKUYNMRF-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)coc2c1 16750871 IZLMVUVCKQFWAL-UHFFFAOYSA-N 382.485 4.270 0 40 GIAB Cc1oc(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)cc1CN1CCCC1 19236576 FQXYJSRFTXSBGY-UHFFFAOYSA-N 377.488 4.172 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@@H]2CCCN2C(=O)c2ccccc2F)n1 19558513 AXBWUSUGOMNKOI-SFHVURJKSA-N 380.423 4.173 0 40 GIAB Cc1ccccc1CN1CCC(Cc2ccc(-c3cccnc3)cc2)(C(N)=O)CC1 19700497 SBUCJGKSCJUVRH-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cccc(OC)c4)c3)nn12 20609636 UMSFVCFFSOUTQM-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB Cc1ccccc1OCCSc1nnc(-c2ccc3c(c2)OCCCO3)n1C 21723240 ZQPFYCGSZPBBEY-UHFFFAOYSA-N 397.500 4.123 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21 22236045 HYADJRFVFHHRFU-CYBMUJFWSA-N 384.863 4.174 0 40 GIAB Cc1nc(C(=O)Nc2nc(C(C)(C)C)cs2)nn1-c1ccc(Cl)cc1 25447168 DHOZTCYTIKAEGG-UHFFFAOYSA-N 375.885 4.235 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1 25622952 SVRUWBZWWHFUPD-QFIPXVFZSA-N 398.462 4.054 0 40 GIAB CC(=O)[C@@H](Sc1nc(C)cc(Oc2ccccc2)n1)C(=O)Nc1ccccc1 26580421 QCTXVOHKBOLZDD-LJQANCHMSA-N 393.468 4.266 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 32720181 FPZKAVASIYNFQR-LJQANCHMSA-N 385.467 4.417 0 40 GIAB Cc1cc(C(=O)N(C)Cc2ccc(F)cc2F)c2nc3n(c2n1)CCCCC3 32753561 OWXQLPJOZIGHLB-UHFFFAOYSA-N 384.430 4.017 0 40 GIAB C[C@@H](NC(=O)CCn1cnc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1 32843275 DFGYCUYRUIJTIM-GOSISDBHSA-N 397.478 4.331 0 40 GIAB CCOc1ccc(NC(=O)CSCc2cc(=O)c3c(C)cc(C)cc3[nH]2)cc1 33064080 BGGJBBDMDYZXAE-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1C 38753672 MYVXBOWRZASGLZ-JOCHJYFZSA-N 381.497 4.380 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ncn(Cc2ccccc2)n1 39563672 ZEIRRQOSBHFJBI-UHFFFAOYSA-N 382.467 4.487 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)c(C)s1 40074232 BVYFXODUWKQZGJ-HOTGVXAUSA-N 394.540 4.443 0 40 GIAB O=C(CCc1nc(Cc2ccccc2)no1)Nc1nc(-c2cccs2)cs1 40128938 UMTSRZLAHTWVNU-UHFFFAOYSA-N 396.497 4.417 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 40133246 RMCAGPMISDBGBY-MGFJAUSVSA-N 381.495 4.112 0 40 GIAB COc1cccc(NC(=O)c2cc(O)c(OCc3ccccc3Cl)cn2)c1 49550891 FLGIPZYHJVBPKB-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB CCCn1c(S[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)n[nH]c1=O 53448746 CJJZYTZYRDSLKP-CQSZACIVSA-N 382.489 4.087 0 40 GIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1ccco1 55142681 AQSMOLBRFVIEJO-LJQANCHMSA-N 382.512 4.206 0 40 GIAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1 57406082 IEUVZJJVCMUPOG-NRFANRHFSA-N 399.538 4.103 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N3CCc4ccccc43)n2)cc1 57486817 AHDUSVSJZQDAQH-UHFFFAOYSA-N 384.439 4.103 0 40 GIAB CC(C)N(C(=O)CSc1nncn1[C@H](C)c1ccccc1)c1ccccc1 58104217 JTPVPUBZHONQSS-QGZVFWFLSA-N 380.517 4.421 0 40 GIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCC(c2ncc[nH]2)CC1 58159963 WWUHFVSMWXIAIV-UHFFFAOYSA-N 384.867 4.057 0 40 GIAB Cc1cc(NC(=O)CNC(c2ccccc2)c2ccccc2)n(-c2ccccc2)n1 58173833 SRDZOVJQDVSVIQ-UHFFFAOYSA-N 396.494 4.498 0 40 GIAB CCCCc1nc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(C)C)cc2[nH]1 60059357 YJJAAIUBXJXDFA-UHFFFAOYSA-N 399.516 4.340 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2sc(-c3ccc(F)cc3)nc2C)no1 65402291 PERFXBJGUPOONC-UHFFFAOYSA-N 388.468 4.258 0 40 GIAB COc1ccc(NCc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)c(C)c1 66085523 ZHPDLFIMVCSHEN-UHFFFAOYSA-N 391.374 4.276 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)N(C)c3ccccc3)n2)cc1 67257604 HMKGZAXZMGDHRB-UHFFFAOYSA-N 379.485 4.216 0 40 GIAB COc1cc(C(=O)N2CCCc3c(C)ccc(OC)c32)cc(Cl)c1OC 67843836 LZGWHZHXAYRJJF-UHFFFAOYSA-N 375.852 4.267 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 71844308 PSDHGSPEOSOGSS-RTWAWAEBSA-N 394.515 4.317 0 40 GIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3SCC(O)=Nc4[nH]ncc43)o2)c1 79493527 OHEURALTYFBGCI-OAHLLOKOSA-N 389.820 4.446 0 40 GIAB CC(C)C[C@H](C(=O)Nc1cccc2c1ccn2C)N1Cc2ccccc2C1=O 80332669 QKMRKGVIAUPOTK-OAQYLSRUSA-N 375.472 4.188 0 40 GIAB COCc1ccccc1CNC(=O)Nc1nc(Sc2ccccc2)ns1 83914785 SIVRWHLIJLHGCF-UHFFFAOYSA-N 386.502 4.157 0 40 GIAB O=C(Nc1cccc(C2SCCS2)c1)[C@H]1CCCN1c1nccs1 84374395 JGMYCODXJXQJSF-CQSZACIVSA-N 377.560 4.229 0 40 GIAB COc1ccc(CNC(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1 90608145 DQPUXVLHJMOJFR-UHFFFAOYSA-N 391.562 4.174 0 40 GIAB O=C(N[C@@H](CO)c1ccc(Cl)c(F)c1)c1csc(-c2cccs2)n1 95464778 ASXJQULWKAKWBC-LBPRGKRZSA-N 382.869 4.128 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C2 100946934 QEYUYXDBMGXISD-HWPZZCPQSA-N 376.305 4.131 0 40 GIAB COc1ccccc1-c1cc(=O)n2nc(SCc3ccccc3Cl)nc2[nH]1 101981597 SXZPTEPJBABZFG-UHFFFAOYSA-N 398.875 4.039 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(O[C@H]2CCOC2)cc1 156181149 KBGQWWUYCGKKFN-SFHVURJKSA-N 397.862 4.254 0 40 GIAB O=C(NC[C@H](O)c1cccc2ccccc12)c1cc(Br)cs1 206701409 LMBBZJGOQRCXMX-HNNXBMFYSA-N 376.275 4.127 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C 223268353 VFPIMDOPTYNYLI-UHFFFAOYSA-N 385.938 4.036 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2F)c1 223936227 PSVBNBUQTZEOOB-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C(=O)OCC 225818821 QRSFSYYZLPGWPP-NRFANRHFSA-N 379.497 4.432 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225839018 NMZJJNGYBOYRNL-NRFANRHFSA-N 379.497 4.432 0 40 GIAB O=C(O)c1ccc(-c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)o1 226353239 KCGCWJLTFFOZMX-UHFFFAOYSA-N 395.795 4.238 0 40 GIAB COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccc(-c2ccsc2)cc1 238912861 SIEZDNBUOZVIKM-QHCPKHFHSA-N 393.508 4.378 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)C1 257225714 FHKZUMLACZVPCB-QGZVFWFLSA-N 380.488 4.274 0 40 GIAB CC(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257287710 PREUHTRJUIYREI-RYWAYVEBSA-N 393.527 4.142 0 40 GIAB O=C(NCc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390827504 YWEJQIRMKJEXDF-UHFFFAOYSA-N 395.532 4.161 0 40 GIAB CSc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2ccoc2)s1 390830090 IPYVWFMYWYOQTJ-UHFFFAOYSA-N 386.498 4.027 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@](O)(C(F)(F)F)C2)cc1 409100455 NNBMTYSTZNLILG-LJQANCHMSA-N 376.378 4.059 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3ccnc(Oc4ccccc4Cl)c3)C2)n1 517190875 JZQFGMVPTJOWAK-CYBMUJFWSA-N 399.838 4.240 0 40 GIAB O=C(CCCc1ccc2nc(O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 518020282 SCTCIAKHWIDYSG-UHFFFAOYSA-N 379.435 4.199 0 40 GIAB COc1cccc(-c2nn(C(C)(C)C)cc2CN2CC[C@H](OC(F)F)C2)c1 585080758 WQSOUDKQTCIGAM-KRWDZBQOSA-N 379.451 4.127 0 40 GIAB COc1ccc(C[C@@H](C)NC(=O)C2(c3nccc4ccccc34)CC2)cc1OC 630946648 AABAJMPRODKWKV-MRXNPFEDSA-N 390.483 4.031 0 40 GIAB Cc1nc(-c2ccccc2Br)sc1[C@H](C)N[C@H](C(=O)O)C1CC1 635015977 JGJYRSRUQFQECO-XPTSAGLGSA-N 395.322 4.395 0 40 GIAB CCCc1ccccc1S(=O)(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1 1561419389 WMIZDYHRCGYMHO-HXUWFJFHSA-N 393.524 4.159 0 40 GIAB CC1(C)C[C@@H]([C@@H](CCNc2nc[nH]c3ncnc2-3)c2ccc(F)cc2)CCO1 2037844718 ZRWJQVUWKZMOGJ-RDJZCZTQSA-N 383.471 4.235 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1 818906 BDLZKVWSHZEKIW-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(OC)cc1 873187 IZYZEYGVZZSOGL-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 876282 JIZUYOOFPAAFTJ-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB COC(=O)c1sc2cc(NC(=O)c3ccn(C(F)F)n3)ccc2c1Cl 2793860 IXJBGINJVBTKKS-UHFFFAOYSA-N 385.779 4.185 0 40 GIAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1OC(F)F 3283741 ONXVRFRHOOLARV-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB O=C(Oc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3351263 VRXLPXQMSDSEJD-UHFFFAOYSA-N 393.892 4.124 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(C)=O 4045332 RBUVPDKGQPTHGM-GMAHTHKFSA-N 390.483 4.327 0 40 GIAB biogenic CSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 4309836 UONCAFQPHGDKGF-LJQANCHMSA-N 398.484 4.013 0 40 GIAB Cc1cccc(-c2nc(CCNC(=O)/C=C/c3ccc4c(c3)OCO4)cs2)c1 4570845 NWSQWRPBIRYEFH-SOFGYWHQSA-N 392.480 4.219 0 40 GIAB C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(=O)NCc1ccc(-n2cccc2)cc1 4628841 MHXUCICFYLUTNR-GFCCVEGCSA-N 392.352 4.117 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1 4659374 ILZRDNDJMUYOIN-UHFFFAOYSA-N 382.504 4.147 0 40 GIAB CCOc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(F)cc3)nc1n2C 4856471 KTMCXYJHXQTIBZ-UHFFFAOYSA-N 396.447 4.029 0 40 GIAB COc1ccc(OC)c(NC(=S)NCCc2c(C)[nH]c3ccc(F)cc23)c1 4904988 QHLADGYDRMIPJR-UHFFFAOYSA-N 387.480 4.162 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2 5136189 YFLXQMVVEHTBMF-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1 5632389 YPXGQGIQRNSURA-UHFFFAOYSA-N 385.423 4.287 0 40 GIAB CCN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 6325816 XZIPINZFVNPZGG-KPKJPENVSA-N 379.800 4.118 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NC[C@@H](c1ccco1)N1CCCCC1 6869775 ZLCIHTVEYKPGPB-IBGZPJMESA-N 395.528 4.289 0 40 GIAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1 7217271 IHHIYVOIHWAAEU-UHFFFAOYSA-N 377.487 4.131 0 40 GIAB COCCNc1oc2c(c1-c1ccc(OC)c(OC)c1)c(=O)oc1ccccc12 7636153 YHWKKHREESAJHG-UHFFFAOYSA-N 395.411 4.282 0 40 GIAB COc1cc(OC)cc(C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)(C)C)c1 7720569 LGOIJGHXLXTIPP-UHFFFAOYSA-N 395.459 4.195 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1 7924732 RKXWKHNNBQOCRI-UHFFFAOYSA-N 390.405 4.125 0 40 GIAB Cc1ccsc1CN(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 7988486 UNCPDUDQJCBNNE-UHFFFAOYSA-N 393.512 4.379 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1C 8090370 LKVSQEPTGZKAPM-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 8281351 VNLAVHXRKQUSCX-UHFFFAOYSA-N 387.439 4.483 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)N(C3=CCCCC3)C3CC3)n2)cc1 8390530 UOVCQWGOEHZJQH-UHFFFAOYSA-N 384.505 4.021 0 40 GIAB CCOc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccccc2)cc1 8476370 SJRYNYGCOJOOMD-UHFFFAOYSA-N 390.487 4.396 0 40 GIAB Cc1ccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)cc1Cl 8583975 KWNUKXQAESJENF-UHFFFAOYSA-N 393.834 4.292 0 40 GIAB Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(COc4ccccc4)nc3c12 9302640 QJXLRAJAVPIEFL-UHFFFAOYSA-N 387.418 4.403 0 40 GIAB COc1ccc2c(CC(=O)Nc3cccc(C(F)(F)F)c3)cc(=O)oc2c1 9705155 BDKRXYDXLIEGAU-UHFFFAOYSA-N 377.318 4.002 0 40 GIAB Cc1sc2nc(CN3CCCC3)nc(NCc3cn4ccccc4n3)c2c1C 9738176 MYSJVUMFRQQRMX-UHFFFAOYSA-N 392.532 4.164 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 9863546 PCBJARRJGGHGCT-SFHVURJKSA-N 380.469 4.241 0 40 GIAB O[C@@H](COC12CC3CC(CC(C3)C1)C2)CN1CCC(Cc2ccccc2)CC1 10434671 VJUUVEOHITUAOC-NIRFSVBPSA-N 383.576 4.287 0 40 GIAB CCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1C 11287789 ZAOVKVJAARTDLO-NRFANRHFSA-N 394.515 4.346 0 40 GIAB CCc1c(C)noc1-c1cnc(N2CCC[C@@H](C)C2)nc1-c1cnc(C)cn1 12156396 VCNCSMFXYWJIJR-CYBMUJFWSA-N 378.480 4.004 0 40 GIAB CC(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)C3CC3)cc2N1 12220108 UANALBWSDMPHNO-BPUTZDHNSA-N 384.446 4.290 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H](C)NC(=O)c1cccs1 12337934 GBEHKJQTFRABJF-LBPRGKRZSA-N 394.418 4.209 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)CCc3nc4ccccc4[nH]3)s2)cs1 12556564 ZKVIIEJMAUMIDA-UHFFFAOYSA-N 382.514 4.305 0 40 GIAB Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 12557216 SZAWMGKJDFCJBM-UHFFFAOYSA-N 398.406 4.163 0 40 GIAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1cc(Cl)ccc1F 12742685 APIPLOOVWZIUCB-UHFFFAOYSA-N 399.834 4.301 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1ccc(COc2ccc(C)cc2)o1)c1cccs1 12873402 OGVCQXOSMMXYRG-QGZVFWFLSA-N 399.468 4.263 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 12918060 AGAGMHMHDQICRI-ZWKOTPCHSA-N 382.529 4.353 0 40 GIAB C[C@H](CC(=O)N[C@H]1CCSc2ccc(Cl)cc21)NC(=O)c1ccccc1 12985954 IWMKSIIVEGYREV-DYVFJYSZSA-N 388.920 4.202 0 40 GIAB CC(C)c1noc([C@@H](C)Sc2cc(C(=O)NC3CC3)c3ccccc3n2)n1 12987526 PDJPVLHKZDZWCR-GFCCVEGCSA-N 382.489 4.487 0 40 GIAB CCCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1cc(OC)cc(OC)c1 13479857 YDQCKFFDWRHODO-UHFFFAOYSA-N 394.471 4.318 0 40 GIAB COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c(OC)c1 13847574 FHGOOXDINKFXPR-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 14007073 RCNXMXOMUAOOFH-HNNXBMFYSA-N 386.879 4.372 0 40 GIAB COC(=O)c1sc2nc(C)nc(Nc3cc(OC)c(OC)cc3C)c2c1C 15163627 NYMOPFRJWAKOOA-UHFFFAOYSA-N 387.461 4.164 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1cccc(N2CCCC2=O)c1 15176748 QHWHZJGAZKWVEO-UHFFFAOYSA-N 392.434 4.007 0 40 GIAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl 15181367 QYMYQDGOGVVBFO-SECBINFHSA-N 378.215 4.054 0 40 GIAB CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1 19366416 JHWISLMTUJNEQP-UHFFFAOYSA-N 389.524 4.217 0 40 GIAB in-vitro O=C(C1CCC1)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21 19406531 DBIJRSZPIHQDFL-VAMGGRTRSA-N 386.586 4.426 0 40 GIAB CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cccc(Cn4cccn4)c3)c2C1 19715634 SBUIMKZGUSYJPV-MRXNPFEDSA-N 378.476 4.323 0 40 GIAB Cc1cc(Br)c2nc(NC(=O)C(C)(C)Br)sc2c1 20133145 KTFNGNRBPDWZQQ-UHFFFAOYSA-N 392.116 4.479 0 40 GIAB COc1cc(NC(=O)c2cccc(OC(C)C)c2)ccc1-c1ccc(CO)o1 20141633 CVAAFRZLGQOCPJ-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccc(Cl)cc1)N1CCOCC1 20146093 IXGBKNMLTKOBNU-KRWDZBQOSA-N 398.812 4.371 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)c1 20767919 YTNDRAGXOYNZBM-UHFFFAOYSA-N 393.443 4.431 0 40 GIAB CCCCc1ccc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 21320332 KNNMQFPFHATMFQ-UHFFFAOYSA-N 388.514 4.295 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N(C)Cc2ccc(Cl)cc2)cc1OC 22515981 ZYTVUWBWNUFKSZ-CYBMUJFWSA-N 379.909 4.496 0 40 GIAB O=C(Nc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc1)c1ccco1 23021332 QCUQJEZKSXXNAS-RBUKOAKNSA-N 378.403 4.091 0 40 GIAB C[C@H](NC(=O)CCNC(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 23080053 MJBQYZAPFHSHCQ-IBGZPJMESA-N 386.495 4.280 0 40 GIAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 23763737 BOOMCVKVNYQDQI-CYBMUJFWSA-N 394.849 4.348 0 40 GIAB CCc1cc(OC(=O)CCCn2cnc3c(C)cccc3c2=O)ccc1Cl 24693269 JWNPACMPJFHCPC-UHFFFAOYSA-N 384.863 4.307 0 40 GIAB C[C@H](NC(=O)CCNC(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 24979841 OQAWYNUUOXKZCJ-LBPRGKRZSA-N 380.275 4.382 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 25324330 QVCDZZRRBZMPEM-NSHDSACASA-N 397.818 4.275 0 40 GIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)[C@@H](c1ccccc1)N1CCOCC1 25329478 UCJHZZIMYNJTSR-LIRRHRJNSA-N 393.314 4.185 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)n[nH]2)c1 28229985 KOBYJKVYOHJPEG-UHFFFAOYSA-N 390.212 4.239 0 40 GIAB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1 32765383 HIXHPVLQTWGQPJ-PXPSOEEZSA-N 389.451 4.282 0 40 GIAB CCn1nc(C)cc1-c1nn2c(-c3cc(Cl)ccc3Cl)nnc2s1 36359743 CAUJLNNSXCLRAU-UHFFFAOYSA-N 379.276 4.351 0 40 GIAB CN(C)c1ncccc1C(=O)Nc1ncc(Cc2ccc(F)c(Cl)c2)s1 36848737 NFFLJUQKAZOUPD-UHFFFAOYSA-N 390.871 4.240 0 40 GIAB Cc1cccc(/C=C/c2ccnc3nc(N4CCc5ccccc54)[nH]c(=O)c23)c1 40388569 LFRAQEMJWWKIFF-MDZDMXLPSA-N 380.451 4.491 0 40 GIAB CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 44900910 VFYRWXNEKYOLJN-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB CSc1ccccc1NC(=O)CN1CCN(c2ccc(C(C)C)cc2)C1=O 49026375 XTVNNSDSMXMYAT-UHFFFAOYSA-N 383.517 4.413 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3)CC2)c1 56553715 NZWRGWHRFXKOGT-UHFFFAOYSA-N 395.503 4.244 0 40 GIAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)c1ccccc1 59176483 VIJYXJYTFBFSIP-UHFFFAOYSA-N 381.501 4.469 0 40 GIAB COC(=O)CC1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1 62580696 PNMHDOSEQGYVRO-UHFFFAOYSA-N 398.528 4.265 0 40 GIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3ccccc3Cl)c2=O)c1 67258147 QYPWCQNCDOWXNA-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB CCc1oc2ccccc2c1CNC[C@H](O)Cn1cnc2cc(C)c(C)cc21 72289906 LOXOHBBCMSIXJK-KRWDZBQOSA-N 377.488 4.112 0 40 GIAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(C)Cc1ccc(Cl)nc1 72308168 JWPQQXVOYDZHHE-LLVKDONJSA-N 387.789 4.093 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@@]21C(=O)N(C)c2c(Cl)ccc(Cl)c21 79483757 XOSATQUCBSTJMQ-QGZVFWFLSA-N 379.247 4.025 0 40 GIAB Cc1nc(CN2CCCN(Cc3ccc(Cl)c4cccnc34)CC2)cs1 95381581 VGWGRUNMOXZOGT-UHFFFAOYSA-N 386.952 4.361 0 40 GIAB Cc1cn2cc(C(=O)O[C@H](C)C(=O)Nc3cccc4ccccc34)sc2n1 95455620 IMEYNRHPBAOLOJ-CYBMUJFWSA-N 379.441 4.041 0 40 GIAB O=C(NCc1ccc(C(=O)Nc2cc(Cl)ccn2)cc1)OCc1ccccc1 95959732 BJACZGWBFLQNCE-UHFFFAOYSA-N 395.846 4.414 0 40 GIAB c1ccc(-c2ccc3nc(C4CCN(CC5CCOCC5)CC4)nn3c2)cc1 96038190 LJMYXRXMKJUQMY-UHFFFAOYSA-N 376.504 4.002 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)NCC1CC1 96053084 IZFAJEKGRHDFRY-IBGZPJMESA-N 394.515 4.097 0 40 GIAB O=C(CC1(n2cccc2)CCSCC1)N1CCC[C@H]1c1nc2ccccc2[nH]1 96231008 SQGJHEQGQNSAMG-IBGZPJMESA-N 394.544 4.341 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@H]4C[C@H]3[C@H]3O[C@H]43)[C@@]1(Cl)C2(Cl)Cl 100066766 DFBKLUNHFCTMDC-BQZSYOCVSA-N 380.913 4.481 0 40 GIAB in-man Cc1cccc(C)c1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834255 FQGDGEHJBGQVPC-AJHHTPGJSA-N 384.911 4.483 0 40 GIAB OCc1ccc(OCc2ccc(F)cc2Cl)c(I)c1 216810568 HNQKXJJBVPVSOW-UHFFFAOYSA-N 392.595 4.155 0 40 GIAB CCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1 217455947 KPGVKPAQMJPUSH-UHFFFAOYSA-N 394.537 4.156 0 40 GIAB CCCOc1cc2c(cc1[C@@H]1[C@@H](c3ccccn3)N=C3S[C@@H](C)CN31)OCO2 222567200 IKIPGGZFXIEIDM-CJMONDIMSA-N 397.500 4.188 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCc3cccc4ccccc34)ccc2c1 222896727 SMXQQWJQQWAUIL-UHFFFAOYSA-N 377.465 4.480 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222903708 GMXIXIIPULSDSO-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB COc1cc(CN(C)C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC 222963072 UOTYDPWQWGKTRV-UHFFFAOYSA-N 383.366 4.003 0 40 GIAB COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCCC2=CCCCC2)cc1 222984040 QZTPRDUCXVQFAR-GOSISDBHSA-N 386.536 4.075 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223781783 QNNMFLQBKPRUNL-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224016481 GTRKGZXLSSBZBY-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225092742 GRCPLLBFFLKIRV-LEWJYISDSA-N 394.559 4.486 0 40 GIAB CC1CCN(c2ccc(N(C)C(=O)C(F)(F)F)cc2Br)CC1 226275666 MFRJBQTWZUJOSE-UHFFFAOYSA-N 379.220 4.211 0 40 GIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(/C=C/C(=O)O)c2)cc1 226323002 QYQJOXNRWBIOTI-KPKJPENVSA-N 382.485 4.209 0 40 GIAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 257329289 XJEXXKQYYQGWBW-LJQANCHMSA-N 387.483 4.480 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCN2CCCC[C@H]2CC)c(C)c1 260737700 NIFJEFNTIXAGHB-GOSISDBHSA-N 391.581 4.113 0 40 GIAB CCOc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc1OC 260781614 UBCUKUCNNCZUGC-CWFSZBLJSA-N 383.517 4.468 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc1 408628395 SHUSDSOJWUTGPL-UHFFFAOYSA-N 378.881 4.046 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4ccccc4)c3)nn12 408629224 QLIAPJRIUOWYKR-ZRDIBKRKSA-N 389.484 4.376 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3)C(=O)[C@H]2C1 408681949 JVZRRHYUVAIPJM-WMZOPIPTSA-N 394.858 4.438 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2F)cc1 409338779 AVCFAPCNIYJAEM-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409350218 RHJVAHTXHJXJQI-WTANOLMUSA-N 398.425 4.307 0 40 GIAB O=C(NCCCc1nc(-c2ccncc2)cs1)C1CCc2ccccc2CC1 528381538 VFBZXMUXRYQOLT-UHFFFAOYSA-N 391.540 4.449 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(CN[C@@H]3CCCC34CCOCC4)cc2)cc1 565350863 CBLDYUMVVMECOB-JOCHJYFZSA-N 399.556 4.267 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@H](c1ccsc1)n1cccn1 575614237 QCLWVJGUGJALLY-HNNXBMFYSA-N 396.299 4.036 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccccc21 643553437 VKMUSARZQVBXSL-UHFFFAOYSA-N 394.519 4.247 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccc(OC2CCOCC2)cc1 1125128363 QGMRYFQHMLCGAM-UHFFFAOYSA-N 391.427 4.079 0 40 GIAB Cc1ccc(CC2CCN(C(=O)c3ccc4c(c3)N[C@H](C)CC(=O)N4)CC2)cc1 1566822371 BCUCSGARWXIGPK-QGZVFWFLSA-N 391.515 4.233 0 40 GIAB COc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615156652 KUSUECZBHJNRQN-UZLBHIALSA-N 382.479 4.354 0 40 GIAB CC[C@H](C)[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938088 BXTNZHLEVRDHIE-AUIPBDMJSA-N 399.057 4.396 0 40 GIAB CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1 1354058 XWSSGFSSPAAYHU-UHFFFAOYSA-N 383.448 4.402 0 40 GIAB CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(Oc3ccc(Cl)cc3)coc2c1 2116208 LQXAFKAFZBIHNI-UHFFFAOYSA-N 388.759 4.089 0 40 GIAB biogenic CCOC(=O)CSc1nc(SC)nc2sc3c(c12)C[C@@](C)(CC)OC3 2213674 LZKWVXLLCAAILQ-QGZVFWFLSA-N 398.575 4.310 0 40 GIAB CC(C)CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 2389708 VFPPICWSQZGIAI-UHFFFAOYSA-N 388.468 4.028 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@@H]1CCCO1 2426733 HQVRHKMAEOFWBN-KXBFYZLASA-N 395.842 4.171 0 40 GIAB CCc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 2446258 VCSCBQMLQJGSAN-UHFFFAOYSA-N 389.484 4.109 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N[C@@H]1CCCc2ccccc21 3424307 AYECFCWYYIXEEQ-LJQANCHMSA-N 392.528 4.170 0 40 GIAB CCOc1ccccc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3472637 AJGWARYVTBHONW-UHFFFAOYSA-N 385.423 4.037 0 40 GIAB C[C@@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccccc3)c2c1=O 4043258 FOTZKEZMRIUKAN-HNNXBMFYSA-N 390.464 4.429 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccnc2)N1Cc1ccco1 4080141 KPYYCNSYYJZTSF-SFHVURJKSA-N 392.798 4.180 0 40 GIAB CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 4130064 KYIYXIMIZAUWNR-UHFFFAOYSA-N 393.491 4.083 0 40 GIAB COCCN(C(=O)COc1ccc(C)cc1)c1nc(-c2ccccc2)cs1 4188829 HSXXEBFKKWNIOQ-UHFFFAOYSA-N 382.485 4.177 0 40 GIAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)cc2)N3)C1 4571283 BPXLAZPFJMWGIC-RFAUZJTJSA-N 377.307 4.490 0 40 GIAB O=C(c1cccs1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 5142230 RKHVTSAUWLRQML-UHFFFAOYSA-N 395.465 4.329 0 40 GIAB CN1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2oc2ccccc23)CC1 5163108 LYFMRGVOHJJWLZ-UHFFFAOYSA-N 378.863 4.448 0 40 GIAB Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1CNC(=O)c1ccco1 5304167 BASCKWNLWCFLLE-UHFFFAOYSA-N 397.438 4.084 0 40 GIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1 6307879 KQEMCUVSPZRNFC-DHDCSXOGSA-N 387.794 4.062 0 40 GIAB CCc1ccc2nc(NC(=O)Cn3cc(C(=O)OC)c4ccccc43)sc2c1 6550821 ULMUOLFBZIOUMS-UHFFFAOYSA-N 393.468 4.239 0 40 GIAB CCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 6597443 YISCGNNTLNPQQE-QGZVFWFLSA-N 396.487 4.256 0 40 GIAB CCc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NCCOC)[nH]2)cc1 6729204 JQDJIZNIIHLAPW-UHFFFAOYSA-N 395.528 4.161 0 40 GIAB CCc1cc2c(CSc3nnc(-c4ccoc4C)n3C)cc(=O)oc2cc1O 7236618 JHWFIRAQWMJHQH-UHFFFAOYSA-N 397.456 4.050 0 40 GIAB CCc1cccc2c(C3=NN=C(NCc4ccc5c(c4)OCO5)SC3)c[nH]c12 7848988 BBWCPYPIDOFHRY-UHFFFAOYSA-N 392.484 4.056 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1 8097683 MQCHVWCUACLOTK-GFCCVEGCSA-N 392.249 4.032 0 40 GIAB CC(=O)Nc1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 8106009 AOBHJTGGXFIKRC-INIZCTEOSA-N 379.485 4.275 0 40 GIAB Cn1c(Cc2cccs2)nnc1SCc1cc(Cl)cc2c1OCOC2 8279989 JSVGJBJVXMYASJ-UHFFFAOYSA-N 393.921 4.280 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C 8499771 QPVQWBLGOJHQEK-QGZVFWFLSA-N 392.455 4.232 0 40 GIAB CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)C3CCCCC3)ccc21 9355204 HQBZVPCBOUSIIM-UHFFFAOYSA-N 379.508 4.456 0 40 GIAB CCOC(=O)c1cnc2nc(-c3cccc(Cl)c3)nn2c1-c1ccccc1 9926694 FFPOSGFPZMFTTH-UHFFFAOYSA-N 378.819 4.288 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)NCCc4cccs4)cc(C)nc32)cc1 10220082 SRDOUFWHBXJVNW-UHFFFAOYSA-N 390.512 4.130 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1C 11595275 BUNARMRHFQAHKV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)cc1C 12062315 AWAWGISQIACCED-UHFFFAOYSA-N 395.528 4.103 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)cn1 12087455 BODGIZOKNNGCQU-UHFFFAOYSA-N 391.519 4.268 0 40 GIAB CN(C)CC(C)(C)CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12118155 BRVXXWBWGFZMMQ-UHFFFAOYSA-N 394.441 4.162 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1 12528046 WQGKICZEIOYWNU-JOCHJYFZSA-N 379.504 4.071 0 40 GIAB Cc1nc(SCC(=O)Nc2ccnn2C(C)C)c2c(C)c(C)sc2n1 12739430 LXTKFLIGVFTXKD-UHFFFAOYSA-N 375.523 4.125 0 40 GIAB COc1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)ccc1OC(F)F 12769413 MTMLRVANEJZSRC-UHFFFAOYSA-N 399.777 4.364 0 40 GIAB Cc1cc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)c2c(C)noc2n1 12912055 NYLAAWLHBPBRDQ-KRWDZBQOSA-N 398.532 4.104 0 40 GIAB CC(=O)c1ccccc1N/C=C1/C(=O)N(c2cccc(C)n2)C(=O)c2ccccc21 12968142 UQRHDGZRGNKJGC-XSFVSMFZSA-N 397.434 4.233 0 40 GIAB Cc1ccc(C(=O)Nc2ccnn2Cc2ccccc2Br)cc1F 13004871 RSXOCWWYOPJFGH-UHFFFAOYSA-N 388.240 4.394 0 40 GIAB Cc1csc(-c2nc(NCCc3cnccn3)ncc2-c2ccsc2)n1 13227956 QHFBTKYOAIGSBO-UHFFFAOYSA-N 380.502 4.082 0 40 GIAB Cc1cccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccco2)C4)c1 13634300 AMEKNEKFGJPFNX-OAHLLOKOSA-N 390.468 4.231 0 40 GIAB O=S(=O)(NCCCc1ccccc1Cl)c1ccc(Br)s1 13668947 OGCQATIIMLZMNV-UHFFFAOYSA-N 394.743 4.075 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1cc(OC)ccc1OC 15083103 HPPZQDWARVCZJB-OAQYLSRUSA-N 377.444 4.049 0 40 GIAB C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1 16020910 ZCIANBMIIIQQAK-OXJNMPFZSA-N 380.488 4.226 0 40 GIAB O=C(C1CCCC1)N1CCC([C@@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19695838 ZTHRAUGCQAGKKU-QFIPXVFZSA-N 380.532 4.020 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC 20040877 ZBQXEGJFSMZSQC-INIZCTEOSA-N 385.504 4.427 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1C 20144289 VDSOAKXLDDTGDX-UHFFFAOYSA-N 384.215 4.026 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2cccc(Br)c2)c(=O)c2ccccc21 22234562 DGTNSRUYSLFFPP-CYBMUJFWSA-N 399.288 4.275 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)N(C)CCOc2ccccc2)cc1 22412031 ADFZLTRRVDHRMW-UHFFFAOYSA-N 380.444 4.021 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 22516110 XTBMQCQOBLWXAT-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(C)c3)c2)cc1 31058083 IPOYKEWZNWBUIV-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 31648276 WEORLKOHNVFEQX-UHFFFAOYSA-N 399.479 4.478 0 40 GIAB C[C@@H](NC(=O)NCC1(c2ccccc2)CC1)c1ccc(NC(=O)C2CC2)cc1 32795246 QXCQHHGZSPNGND-MRXNPFEDSA-N 377.488 4.127 0 40 GIAB CCc1cc(=O)oc2cc(Oc3ncnc4c3cnn4-c3ccccc3)ccc12 32907682 UXNNIOLPLUZOHK-UHFFFAOYSA-N 384.395 4.277 0 40 GIAB O=C(NCCSC1CCCCC1)C1CCN(Cc2ccccc2F)CC1 39758573 OUZDUCISSZYNLN-UHFFFAOYSA-N 378.557 4.220 0 40 GIAB Cc1ccc(-c2ccsc2C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 40009634 XZSPXJZCDJHWCO-UHFFFAOYSA-N 398.572 4.488 0 40 GIAB Cc1nc(-c2cccs2)c(CC(=O)NCCCN(C)c2ccccc2)s1 40160088 WQRWARXGRPWBFH-UHFFFAOYSA-N 385.558 4.365 0 40 GIAB CC[C@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(OC)cc1 44936225 ARYQIIRDHCXNGX-KNQAVFIVSA-N 384.495 4.314 0 40 GIAB C[C@@H]1CCC[C@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@@H]21 48331391 BDPKJFSLBSZPBD-QWQRMKEZSA-N 379.426 4.482 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3nc(C(C)C)cs3)C2)c1 48362792 OFBGBSZKTGPFQD-INIZCTEOSA-N 385.533 4.374 0 40 GIAB Cc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(C)cc3)no2)cc1 57486873 YMGNNNRBWICKCM-UHFFFAOYSA-N 386.455 4.138 0 40 GIAB COc1ccc(N(C(=O)Cc2csc(-c3ccccn3)n2)C(C)C)cc1F 58268093 AXOCXFISHMUXPI-UHFFFAOYSA-N 385.464 4.337 0 40 GIAB O=C(CCOc1cccc(Cl)c1)NC1CCN(Cc2ccc(F)cc2)CC1 58392074 NQGZHJVURMZXPE-UHFFFAOYSA-N 390.886 4.029 0 40 GIAB CC(C)n1ccnc1CSc1nnc(COc2ccccc2Cl)n1C 72270488 GGJFJMLQZBCSHY-UHFFFAOYSA-N 377.901 4.117 0 40 GIAB O=C(Nc1nccs1)c1cccc([C@H]2CCCN2C(=O)C2CCCCC2)n1 72354395 OZLROUDUWCXICW-QGZVFWFLSA-N 384.505 4.034 0 40 GIAB CC(=O)NCc1cnc([C@@H]2CCCN2Cc2ccc(F)cc2)cc1C(F)(F)F 72355977 PBCYRVRCGIXVQB-IBGZPJMESA-N 395.400 4.213 0 40 GIAB O=C(c1ccsc1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390111 MUPABKILSYEOEO-OAHLLOKOSA-N 390.468 4.366 0 40 GIAB O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc3ccccc3c(Cl)n2)C1 95396744 SOUYWLAMNYVINV-INIZCTEOSA-N 384.842 4.428 0 40 GIAB CC1(C)C[C@H](N(Cc2ccccc2)Cc2cc(=O)n3ccccc3n2)C(C)(C)O1 95992736 WWFABCKCCQREMI-FQEVSTJZSA-N 391.515 4.043 0 40 GIAB C[C@H](Sc1ccccn1)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)no1 96009118 IFZRTESSTULNBD-STQMWFEESA-N 376.482 4.390 0 40 GIAB C[C@@]12CC3CC(C(=O)Nc4ncn(Cc5ccc(F)cc5)n4)(C1)C[C@@](C)(C3)C2 102572626 ICDUIAMKPANJCY-JWLURFLHSA-N 382.483 4.401 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3cc(F)c(F)cc3Cl)n2)cc1 103035216 DZGSIDQQSMVVIN-UHFFFAOYSA-N 381.791 4.398 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 136534519 XTFPDXSADIDFAB-RTWAWAEBSA-N 388.467 4.401 0 40 GIAB O=C(CCc1nc(-c2ccccc2Cl)no1)NCc1ccc(Cl)cc1 169890439 OIUPTQLRWDTEHH-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CCc1ccccc1NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O 220529904 GQSLTNRKRWFJOQ-IBGZPJMESA-N 388.533 4.049 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccc3ccccc3c2)ccc1Cl 223826362 JFQSQNXTDKNKAR-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 224547608 MKQAIOARNJTRKH-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCC1 224761921 OAVLYLCTYMDWOV-AWEZNQCLSA-N 395.341 4.025 0 40 GIAB CCCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)s1 225530070 RCRVOQYYKRZJPV-UHFFFAOYSA-N 398.362 4.289 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(C(=O)N(C)C)cc1 225680125 JWUXVUXABISPGQ-SFHVURJKSA-N 397.544 4.286 0 40 GIAB O=C(NCC1CCN(C2CCSCC2)CC1)c1cc(Cl)ccc1Cl 252536205 HWAHHFSTADZOHB-UHFFFAOYSA-N 387.376 4.331 0 40 GIAB COc1cccc(-c2cncc([C@@H]3CN(C(=O)CCC4CCCC4)CCO3)n2)c1 257273977 NJAGFDSYAZBLOM-QFIPXVFZSA-N 395.503 4.023 0 40 GIAB Cc1cc(O)cc([C@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1 257287198 POXLSWPTKVSTOJ-HXUWFJFHSA-N 378.428 4.391 0 40 GIAB Cn1nccc1CC1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CC1 257307755 TTYRYPWQTXDPCJ-UHFFFAOYSA-N 389.499 4.240 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257320787 VYQHZWLNARXZGY-WFJHXVKUSA-N 395.547 4.059 0 40 GIAB Clc1cccc(CN2CCC[C@H](c3nc4ccc(N5CCCC5)cn4n3)C2)c1 306142595 XDYYVBTUOUQFNF-SFHVURJKSA-N 395.938 4.363 0 40 GIAB O=S(=O)(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccccc1Cl 390829419 YKVHGSOZJOECEV-UHFFFAOYSA-N 391.905 4.110 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 408575353 UMFXLTIXABGTND-UHFFFAOYSA-N 397.312 4.433 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)N[C@H](C)c3ccccc3)C(=O)[C@@H]2C1 408680351 HQPZKVTWXIPYIH-IMFGXOCKSA-N 388.467 4.023 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O 409221454 QNRGUVJCAYIFLA-LDADJPATSA-N 398.434 4.106 0 40 GIAB CN(C)c1cc(C(=O)N(C)[C@H]2CCCC[C@H]2C(F)(F)F)nc2ccccc12 560677944 PYRMEIOXWALHDG-PBHICJAKSA-N 379.426 4.494 0 40 GIAB O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CCO[C@@H](c2ccc(F)cc2)C1 582851293 MKMXBVQVUDIPHB-SJORKVTESA-N 383.341 4.044 0 40 GIAB Cc1ncc(CN2CC[C@]23CCCN(C(=O)c2ccc4ccccc4c2)C3)s1 585101897 KPBPEMOMPGBDHE-QHCPKHFHSA-N 391.540 4.485 0 40 GIAB C[C@@](O)(C(=O)Nc1cccc(Cc2nc3ccccc3[nH]2)c1)c1ccc(F)cc1 1638629802 FCMOQYRZKGXGGP-QHCPKHFHSA-N 389.430 4.139 0 40 GIAB CN(CC1CCN(C(=O)c2ccccc2)CC1)c1cc(C(F)(F)F)ccn1 1888866866 LAEPPMJGAMHVAR-UHFFFAOYSA-N 377.410 4.089 0 40 GIAB Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 8338730 GFJHBRURESSDSZ-UHFFFAOYSA-N 380.853 4.026 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)c1 779220 CVWRRBXZQWGING-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCc1cc(I)ccc1NC(=O)c1cccnc1Cl 1311715 ITONYOCTQCYXBH-UHFFFAOYSA-N 386.620 4.154 0 40 GIAB CCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 1361253 BVASWNAQLCODOO-MRXNPFEDSA-N 395.532 4.486 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 32869240 ICGSRVHYCZJADB-UHFFFAOYSA-N 394.402 4.142 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1N1CCOCC1 6346613 XLPVKTGWYRMKJA-UHFFFAOYSA-N 388.467 4.208 0 40 GIAB COc1cc2sc(NC(=S)NC(=O)c3ccccc3F)nc2cc1Cl 6646157 ZHRWFHLENYPPMQ-UHFFFAOYSA-N 395.868 4.224 0 40 GIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2)cc1 10338505 CWCGXIDIIPGSCX-UHFFFAOYSA-N 398.459 4.044 0 40 GIAB CCc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10370140 ONKXNZVPVUSNCB-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CC(C)Oc1cccc(CNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 10543854 POGVZLBMRIBUOW-UHFFFAOYSA-N 388.316 4.400 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCCCC1 9861639 KMYLPXYDKHFGHV-INIZCTEOSA-N 386.565 4.208 0 40 GIAB CCOC(=O)c1ccc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)cc1 694689 WQHLKNWMDDNALL-UHFFFAOYSA-N 386.292 4.258 0 40 GIAB biogenic COc1ccc(-n2ncc3c(Nc4ccc(Br)cc4)ncnc32)cc1 756717 JDHAGRZNFXBXKP-UHFFFAOYSA-N 396.248 4.330 0 40 GIAB COc1cc([C@@H]2CC(=O)c3cnn(-c4ccc(C)cc4)c3C2)cc(OC)c1OC 20632966 CYIBUKIXQUMAMX-HNNXBMFYSA-N 392.455 4.119 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)o1 104257603 LFZLSDFUAIYZSX-TZHJVIJJSA-N 375.494 4.060 0 40 GIAB O=C(Cc1csc(COc2ccc(F)cc2)n1)N1CCc2sccc2C1 22982935 HPTDYDFOPHVAIO-UHFFFAOYSA-N 388.489 4.050 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 23043477 XDJIWZMSNDKXDF-UHFFFAOYSA-N 385.420 4.271 0 40 GIAB O=C(O[C@@H]1CCOC1=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12521489 JPIJFZRIHPNQJN-OAHLLOKOSA-N 379.384 4.217 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(F)ccc2OC)cc1 23578612 KXHJJSIEMMZYFY-ZDUSSCGKSA-N 387.407 4.001 0 40 GIAB O=C(CCCc1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1 23846522 DMFRZZCHRYLGLW-UHFFFAOYSA-N 385.558 4.025 0 40 GIAB O=C(CNCc1ccccc1F)Nc1ccc(Cl)cc1C(=O)c1ccccc1 58444890 AUDZHJTXXSBRJG-UHFFFAOYSA-N 396.849 4.438 0 40 GIAB COc1ccccc1NC(=O)N1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1)C2 100426314 HVVJCHPKRVFDDC-RTBURBONSA-N 393.487 4.043 0 40 GIAB COc1ccc(C(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1 3296545 YZJCMFBLHUYWBK-UHFFFAOYSA-N 378.403 4.381 0 40 GIAB Cc1cc(-n2cncn2)ccc1C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 78877990 DGSIJQISXFEWSV-GFCCVEGCSA-N 375.259 4.374 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 22387031 JIMRLJNXCDOMMH-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB Cc1cccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 8656886 OGFLGMQWBYBGJP-HMAPJEAMSA-N 398.487 4.344 0 40 GIAB CC1CCN(C(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 57487285 LJDAQECCNGPQOB-UHFFFAOYSA-N 384.867 4.117 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)NCCC1=CCCCC1 57486638 PTWJLVGKFYWQDI-UHFFFAOYSA-N 394.450 4.351 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)cc1F 44796687 FFNGRQIBKDZJTL-UHFFFAOYSA-N 395.400 4.157 0 40 GIAB CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27662240 UTXBCFRJGUMTKK-HSZRJFAPSA-N 396.531 4.441 0 40 GIAB biogenic CCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1c(C)nc2ccccc21 27822742 YTCKXGNQQWPOGM-UHFFFAOYSA-N 378.881 4.332 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)[C@@H](C)Oc3ccc(F)cc3)cs2)cc1 27990209 RAVBQDSAJIEZBN-OAHLLOKOSA-N 384.476 4.384 0 40 GIAB C[C@@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3312406 UCLQGKIRINNHAD-MRXNPFEDSA-N 388.467 4.148 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccoc3)n2)cc1Br 10554649 YHWQXZGCLZKEAJ-UHFFFAOYSA-N 379.235 4.427 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(C)ccc2OC)c(OC)c1 12772764 ZZLFRKYSUAVIOU-MEJUDOHFSA-N 381.472 4.398 0 40 GIAB Cc1cc(N[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)ccc1N1CCCC1=O 10745855 BHYYMHGZLHSVNC-ZDUSSCGKSA-N 389.858 4.353 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2coc(-c3cccs3)n2)c1 12802416 AKJDFDGOBXXRPC-UHFFFAOYSA-N 393.262 4.104 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)O[C@H]1CCOC1=O 3460237 KDTRNQWGQIXSBZ-KRWDZBQOSA-N 381.815 4.336 0 40 GIAB CCCc1noc([C@H](C)Sc2nnc(COc3ccccc3Cl)n2C)n1 12978067 DUNJVBBQAOYOBB-NSHDSACASA-N 393.900 4.236 0 40 GIAB Cc1ccc(CNC(=O)CN2CCC(c3nc4ccccc4s3)CC2)cc1F 12996407 FUHPVXXTUPVFRP-UHFFFAOYSA-N 397.519 4.240 0 40 GIAB Cc1csc(NC(=O)c2cc(O)c(OCc3cccc(Cl)c3)cn2)n1 61719042 QODYPQRGGQDVMZ-UHFFFAOYSA-N 375.837 4.037 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1 5131513 SESFEBTZSQZSTH-UHFFFAOYSA-N 397.544 4.368 0 40 GIAB COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1 13847054 WQITZMVRSQPEBE-HMMYKYKNSA-N 384.435 4.221 0 40 GIAB in-vitro CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCCc2c[nH]c3ccccc23)cc1 5381701 MFWGILDQGMRQQL-MRXNPFEDSA-N 392.455 4.264 0 40 GIAB Cc1ccc([C@@H](NC(=O)CSc2nnc(C)n2C2CC2)c2cccs2)cc1 14124150 FAACHCVXUXCKDV-LJQANCHMSA-N 398.557 4.289 0 40 GIAB COCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21 8725449 HIPSKZJWSBRJDF-OAHLLOKOSA-N 399.516 4.194 0 40 GIAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc(Cl)cc1F 14253040 JXQZLRPPRFDXCW-UHFFFAOYSA-N 399.834 4.301 0 40 GIAB Cc1cc(C)c2c(n1)sc1c(N3CCN(C4CCCCC4)CC3)ncnc12 6759133 AKRGHPBIKIQOHY-UHFFFAOYSA-N 381.549 4.311 0 40 GIAB C[C@@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)NCc1ccco1 4829484 NMWGXAJNIVXSPM-OAHLLOKOSA-N 377.469 4.416 0 40 GIAB O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC12CCC(CC1)CC2 67319202 SFEKRZOZZVBEBX-UHFFFAOYSA-N 382.504 4.072 0 40 GIAB Cc1ccc(NC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c(Cl)c1 7667245 PIAHBRZTXRAULL-UHFFFAOYSA-N 388.254 4.408 0 40 GIAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ncc(Cl)cc1Cl 7735834 QRURNDZGEHTOLX-MRVPVSSYSA-N 385.272 4.123 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)n2nnc3sc(-c4ccccc4)cc3c2=O)cc1 7995139 BZUBWHZEEDUTMI-CQSZACIVSA-N 390.468 4.028 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCC3)N2CCCCC2)cc1 7988425 WXQMFUJYKUOKKQ-HSZRJFAPSA-N 378.516 4.141 0 40 GIAB CC(C)Cc1ccc([C@H](C)NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 8031708 MXTPAHYXNNPAFW-SFHVURJKSA-N 378.516 4.432 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Nc2ncccn2)cc1)c1nc2ccccc2[nH]1 96231467 OYAPLONSTIPRKG-IBGZPJMESA-N 386.459 4.224 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](C)c3ccccn3)cc12 9596640 JHEYMWJBCXQUCS-AWEZNQCLSA-N 394.475 4.480 0 40 GIAB Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1csc(-c2ccccc2)n1 71801178 BSLQMCBKMREYLT-SANMLTNESA-N 384.526 4.314 0 40 GIAB O=C1CC[C@]2(c3ccccc3)CCN(CCc3ccccc3)[C@@H]2CN1CC1CC1 306133353 MJGVWLOSQSUSOC-AOYPEHQESA-N 388.555 4.274 0 40 GIAB Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)c1 9667412 WEYQDCDABYAEGN-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB O=c1c2ccccc2ncn1CCN1CCc2sccc2[C@@H]1c1cccs1 84587440 LXFUVBHLVFRQGE-HXUWFJFHSA-N 393.537 4.167 0 40 GIAB CN(C)c1nc2sc(C(=O)N[C@H](c3ccccc3)C(F)(F)F)cc2s1 95377430 BIMWMVXQEHMMIK-GFCCVEGCSA-N 385.436 4.457 0 40 GIAB CCOc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3o2)c2ccccc12 95461728 VBBCPOJWLUUCRZ-UHFFFAOYSA-N 396.468 4.200 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cccc(C)c3)n2)cc1OC 98212288 BXBDLBUVBSHGMI-KRWDZBQOSA-N 393.443 4.040 0 40 GIAB CC(C)Oc1ccc(CNC(=O)COCc2cc(-c3cccs3)on2)cc1 20549922 SXVKWLTUWGOJKO-UHFFFAOYSA-N 386.473 4.023 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccn(C2CCCC2)n1 28244688 DNPDMZIUPHQIHF-UHFFFAOYSA-N 382.508 4.115 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)oc2c1 27995030 PCXKNZHHEXLORY-INIZCTEOSA-N 397.496 4.293 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 26964914 QEEBRPGZBVVINN-SDRXEGOHSA-N 386.532 4.242 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nc2ccccc21 408692912 YHJMXFTYNAZJIX-UHFFFAOYSA-N 397.500 4.352 0 40 GIAB Cc1ccc([C@@H](OC(=O)C2=Cc3ccccc3OC2)C(=O)NC2CCCC2)cc1 35312476 KHXXIMDXHCRYBU-JOCHJYFZSA-N 391.467 4.114 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCCCSc1ccccc1 31354476 WLPXYLJSOYLCPZ-UHFFFAOYSA-N 391.920 4.342 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350048 ZIUYHUNAHCRIOJ-QGZVFWFLSA-N 394.906 4.079 0 40 GIAB COc1ccccc1Oc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1 72265327 FFLJJHORWMPVRY-UHFFFAOYSA-N 396.418 4.182 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3coc(NC(=O)c4ccco4)n3)c2)cs1 62023054 YQZDQAZUTKSPQM-UHFFFAOYSA-N 394.412 4.204 0 40 GIAB C[C@H](CCN1CCN(c2ccccc2)CC1)NC(=O)/C=C/c1ccc(Cl)cc1 32915995 VERGMTJWBGSBGA-VSRDTVRMSA-N 397.950 4.070 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)cc1Cl 224964424 PUIGGAAOWOGWHB-RTBURBONSA-N 398.919 4.259 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223150661 LDDVAJFEEZEOFR-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1 224685609 ZHZUYCNHJNNNTI-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB NC(=O)N[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F 40069432 YOQSZNYVOWRKHQ-FQEVSTJZSA-N 393.418 4.356 0 40 GIAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)ccc1OC(C)C 222572739 BHGHHGMZLLCPLQ-GKCIPKSASA-N 383.517 4.467 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(N2CCCCC2)cc1 224778656 SYUNUPWHQMTCBN-UHFFFAOYSA-N 377.532 4.203 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 222967755 HNJCPSKIEXVVQX-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 225457771 PAHCFRVJYQAQSV-PZJWPPBQSA-N 396.531 4.096 0 40 GIAB O=C(N[C@H]1COc2ccccc2C1)N1CCC(c2c[nH]c3ccccc23)CC1 195649247 PEDYEOMEEIMIES-GOSISDBHSA-N 375.472 4.061 0 40 GIAB O=C(NCc1cccnc1)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1 96147748 UTBHNXOCSLUCCU-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB CC(C)(CC(=O)O)CC(=O)N1C[C@H]2CC[C@H](Cc3cccc(Cl)c3)[C@H]2C1 257218629 DDVWHYNFJUYIGH-JFIYKMOQSA-N 377.912 4.258 0 40 GIAB Cc1ccncc1CC(=O)N[C@H](c1ccc(Cl)cc1)C1C[C@@H]2CC[C@H](C1)N2C 614560458 DUNKTQUJFDBWKW-OKLCODLDSA-N 397.950 4.316 0 40 GIAB O[C@@H]1[C@@H](N2CCC(Cc3ccccc3)CC2)CCC[C@H]1Oc1cccc(F)c1 585290116 SLJKMLSBRNOKIY-RBZQAINGSA-N 383.507 4.441 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1nc2ccccc2s1 585157564 HRFVRXOKHXXDDX-UHFFFAOYSA-N 378.482 4.481 0 40 GIAB CCCn1ncc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615126120 HWNBJIKLGWKZHJ-HSZRJFAPSA-N 398.526 4.404 0 40 GIAB CCOc1cc(NC(=O)CC)c(OCC)cc1NC(=O)/C=C/c1ccccc1 1223679 XVAAHPOYVQFQCX-OUKQBFOZSA-N 382.460 4.484 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)cc1Br 12760315 YQEGHEHMBTVXMI-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB Cc1cccc(OCCC(=O)Nc2cccc(I)c2)c1 7264837 DFPARUMFYJQYCW-UHFFFAOYSA-N 381.213 4.007 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1 14081547 WBIMUNJQKXJEEG-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CCOc1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 17307843 RROQJFJIGXRRDT-UHFFFAOYSA-N 391.471 4.251 0 40 GIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCCN1C(=O)C1CCCC1 19239679 YZWGVYAHMAKROH-FQEVSTJZSA-N 393.535 4.157 0 40 GIAB COc1ccc([C@H](NC(=O)[C@@H](C)n2ccnc2C(C)C)c2ccccc2)cc1 19454317 MHLXAUJMUDUQIU-DYESRHJHSA-N 377.488 4.482 0 40 GIAB O=C(NCCc1ccc(C(F)(F)F)cc1)C1(c2ccccc2F)CCOCC1 19662232 BZPKBFFFABOQHR-UHFFFAOYSA-N 395.396 4.252 0 40 GIAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)C1CCCC1 19712933 WEUPOFNVWOXHGY-ZLNRFVROSA-N 382.548 4.180 0 40 GIAB COC(=O)c1c(C)nc2ccn(-c3ccc(F)cc3)c(=O)c2c1-c1ccccc1 19962814 TVESZJKTGJKSMP-UHFFFAOYSA-N 388.398 4.287 0 40 GIAB CCN1C/C(=C\c2ccc(C(=O)O)cc2)c2nc3ccccc3c(C(=O)O)c2C1 6429631 UGRHYWJVPKNNCS-LFIBNONCSA-N 388.423 4.007 0 40 GIAB C[C@@H](OC(=O)CCSc1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 5987664 SHGRKTAWPPJDSU-GFCCVEGCSA-N 388.876 4.363 0 40 GIAB Cc1ccsc1-c1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1 28334652 LSQSXXXTKRBBML-UHFFFAOYSA-N 376.528 4.169 0 40 GIAB Cc1cnc(Nc2cccc(C3CCN(C(=O)c4cccnc4)CC3)n2)s1 2037835852 CGJGDTHBRXLREN-UHFFFAOYSA-N 379.489 4.005 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2F)sc2c1CCCC2 969939 CXGFTSDXYOBFLL-UHFFFAOYSA-N 395.427 4.099 0 40 GIAB COc1ccc(CC(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1 4305430 MIXMDHASDKHEPQ-OAQYLSRUSA-N 392.524 4.219 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 4941987 OQQWLTZPPJZSBQ-UHFFFAOYSA-N 386.517 4.166 0 40 GIAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(Cl)cc3s2)on1 12422328 CXICNXHIZGZOLG-LBPRGKRZSA-N 377.853 4.072 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(F)cc1 22907759 OOUMTVWVLYKZJM-FQEVSTJZSA-N 380.488 4.417 0 40 GIAB O=C(c1cc(-c2cccc(F)c2)ns1)N1CCN(c2ccc(F)cc2)CC1 49409976 SJOGQGANCZOWEU-UHFFFAOYSA-N 385.439 4.051 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 583900445 DVPHCDIEQGNMDB-UHFFFAOYSA-N 397.450 4.184 0 40 GIAB Cc1nc(-c2cccs2)c(CC(=O)N2CCN(Cc3ccccc3)CC2)s1 15840096 SOXSJSIDSOLECG-UHFFFAOYSA-N 397.569 4.067 0 40 GIAB Cc1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)cccc1C(=O)O 18194017 BPWGDFVCVUZEKK-UHFFFAOYSA-N 391.423 4.290 0 40 GIAB C[C@@H](CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)Cn1ccnc1 40139250 UROUWMZSCSIRTB-AWEZNQCLSA-N 390.516 4.187 0 40 GIAB CC(C)c1ccc(NC(=O)COc2cccc(I)c2)cc1 40159228 HHXCKIBKNRDWCG-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB c1cncc(COc2ccccc2CNCc2ccccc2Cn2cccn2)c1 30629082 KPZBDPDDNYRMET-UHFFFAOYSA-N 384.483 4.195 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 31949486 HIHYDPSPUPRTIU-LBPRGKRZSA-N 392.356 4.258 0 40 GIAB COc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)cc1OC 11620732 CUFNXUNIORSCSA-UHFFFAOYSA-N 389.883 4.008 0 40 GIAB CCCCCCOc1ccc(NC(=O)c2c(O)[nH]c3ccccc3c2=O)cc1 17043530 DVDUEHCCDDUWAY-UHFFFAOYSA-N 380.444 4.445 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)c1 882851 WLNVNUJCNQMQIH-UHFFFAOYSA-N 378.501 4.276 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(Cl)cc2)[C@@H](C)CN1C(=O)c1ccc(Cl)cc1 1575371 LWYMDXFBQHMGLW-KBPBESRZSA-N 391.298 4.369 0 40 GIAB COc1ccc2nc(NC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)sc2c1 2658226 LNVJMEGZRLWQJE-SFHVURJKSA-N 397.500 4.006 0 40 GIAB CCCCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc1 4071198 AECDFRHMBYASDY-FQEVSTJZSA-N 398.507 4.478 0 40 GIAB CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)N3CCCCCC3)n12 4898239 VQKVXGPBFWUKDQ-UHFFFAOYSA-N 397.548 4.070 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccc(O)cc2)cc1 6679038 YKYZPBJYYHWWAN-AUUYWEPGSA-N 379.485 4.358 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3)c2)C1 6680887 QBILVISKLPEJMC-LBPRGKRZSA-N 398.937 4.074 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 7929384 VYOXGNKPHNWQGQ-NSHDSACASA-N 394.652 4.061 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 7986736 WSPLVXGWGCXAJI-INIZCTEOSA-N 392.430 4.225 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 102669084 QVAUKCUMVMASPE-ORAYPTAESA-N 378.457 4.413 0 40 GIAB COc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(F)cc2)cc1 8476312 QNBAAXAGRWOZLB-UHFFFAOYSA-N 394.450 4.145 0 40 GIAB COc1ccc(-c2csc3ncn(Cc4cccc(C)c4)c(=O)c23)cc1OC 646359 PQJQIFAQEQEJAE-UHFFFAOYSA-N 392.480 4.499 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 9198264 QPCUUKJIMCKEJZ-UHFFFAOYSA-N 386.864 4.059 0 40 GIAB C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108844747 KGHPJNWAPITHMI-DNUAJFIVSA-N 377.575 4.485 0 40 GIAB Cc1ccc(NC(=N)S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1C 12462187 MZWJWQZAXGVCMD-MRXNPFEDSA-N 387.892 4.369 0 40 GIAB COCCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 100633383 QKQXPSNMZNSRTM-YTQSOXLISA-N 376.500 4.359 0 40 GIAB Cc1ccc(OCCCN2CCC(C(=O)NCc3ccccc3)CC2)cc1C 25927789 DLZRXPLLBPUSEJ-UHFFFAOYSA-N 380.532 4.101 0 40 GIAB COc1ccc(CC(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)cc1 25848386 LWGXKTIGENNKOL-UHFFFAOYSA-N 390.487 4.170 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)c(F)c1 12555509 QNQUEVYNWKOLGN-UHFFFAOYSA-N 397.425 4.145 0 40 GIAB COc1ccc(NC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1 3217289 XMDSMUZLBLLODE-UHFFFAOYSA-N 389.451 4.399 0 40 GIAB Cc1cc2nc(NCc3cccnc3OCC(F)(F)F)c3ccccc3n2n1 58381826 FUHCAFDPSUHAOO-UHFFFAOYSA-N 387.365 4.139 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1 58328587 QLAPAFYTYVVDLI-INIZCTEOSA-N 393.365 4.220 0 40 GIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3ccc(N(C)C)cn3)cc2)o1 58393385 BJDMRJPRKGVTHW-UHFFFAOYSA-N 399.454 4.425 0 40 GIAB CCN(Cc1ccccc1NC(=O)c1csc(Br)c1)C(C)=O 36392271 BLDXVPIXLZTGOX-UHFFFAOYSA-N 381.295 4.131 0 40 GIAB C[C@@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(F)cc1Cl 10769292 KLKZUHNRLWDTRL-LLVKDONJSA-N 375.831 4.267 0 40 GIAB Cc1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccco3)c(=O)c2c1C 2336156 BTURSIPNYJLZKV-UHFFFAOYSA-N 390.530 4.423 0 40 GIAB COc1ccc(NC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cc1Cl 3333622 BCOBWOZWXNHHDY-UHFFFAOYSA-N 391.258 4.452 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1C)c1ccc2ccccc2c1 11152158 OFWIJVPRRDOOKW-CQSZACIVSA-N 392.484 4.198 0 40 GIAB COc1cc(C(=O)N[C@H](c2ccccc2)C2CC2)cc(OC)c1Br 11217218 YWUHDAZQNAKPPC-GOSISDBHSA-N 390.277 4.347 0 40 GIAB COc1cc(OC)c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1Cl 12774615 DYQXHLQCTXAFIA-HNNXBMFYSA-N 391.851 4.167 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2cccs2)n(-c2ccc(F)cc2F)n1 12748327 DUDPXKODSHRCJZ-UHFFFAOYSA-N 396.422 4.204 0 40 GIAB CC(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc(Br)cc2)c1 48374580 KVDFGQMYVABYNP-GOSISDBHSA-N 387.277 4.385 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc1 12852293 WGDASRSWYYEYJX-UHFFFAOYSA-N 398.509 4.073 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 3551376 QGODGYNUYFQKQX-RISCZKNCSA-N 397.447 4.125 0 40 GIAB CCc1cc(C(=O)NCc2cccc(NC(=O)c3cccnc3)c2)sc1C 12974338 IVAAVKOAYATHKJ-UHFFFAOYSA-N 379.485 4.196 0 40 GIAB COc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 5113900 KQUMLVXYYDDZKV-HXUWFJFHSA-N 379.387 4.371 0 40 GIAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1cnc2ccccc2c1=O 5244449 JLTWAPJDHZYBNH-KRWDZBQOSA-N 399.450 4.175 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 13942603 QPNXWLRURRCDOK-INIZCTEOSA-N 395.890 4.159 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1)CC2 5348055 YSBHGTSDHWDXRM-MRXNPFEDSA-N 397.515 4.354 0 40 GIAB Cc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccccc4)CC3)sc2c1 9340752 BQVJJUQWIHSIBP-UHFFFAOYSA-N 379.485 4.096 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@@H](C)c1ccc(Br)cc1 14137409 GTHNVBXTJQDQFD-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB CCCCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(CC)cc3)CC2=O)cc1 4664342 CKRRVFPXWJNAKA-FQEVSTJZSA-N 394.515 4.097 0 40 GIAB Cc1ccc(-c2nnc(SC[C@H]3CCOCO3)n2-c2ccc(C)cc2)cc1 5640362 LMXVILYDXRCTES-LJQANCHMSA-N 381.501 4.406 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@H](C)N[C@@H](C)c2ccccc2C(F)(F)F)c1 66391095 LYHLKSJHYPDFGK-STQMWFEESA-N 393.409 4.342 0 40 GIAB CCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(Cl)cc1Cl 4879796 BJGFPIMFYVCCRI-OAHLLOKOSA-N 396.278 4.002 0 40 GIAB Cc1ccc2c(c1)[C@]1(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2C 4812239 VYRBJVIPSJWHAI-DHLKQENFSA-N 395.462 4.368 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccccc3CSc3ncn[nH]3)sc2c1 6812527 IGRZIFASRDISNW-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB COc1ccc(CCNC(=O)COc2ccccc2-c2ccccc2)cc1OC 5936984 DBRCNQZJMDHZMH-UHFFFAOYSA-N 391.467 4.109 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NCCCn1cnc2ccccc21 7256712 OGPHCANGKDSVLY-UHFFFAOYSA-N 382.514 4.350 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)NCc1cccs1 7228890 VXSHODCKRGPEBG-NSHDSACASA-N 384.486 4.076 0 40 GIAB C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2 7735677 HLIOXLPRMNZDNE-AWEZNQCLSA-N 380.469 4.001 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCCC1=CCCCC1 7763589 USJREDPTCUWNBB-UHFFFAOYSA-N 388.562 4.440 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1 21596034 PHSUHYIRFBJEBE-UKTHLTGXSA-N 377.469 4.078 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1csc(-c2ccccc2)n1 8039908 VYFGPQQQRCJCAJ-UHFFFAOYSA-N 377.513 4.336 0 40 GIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@@H]1C=CCC1 8246160 MXFKBGMPDSROGA-OAHLLOKOSA-N 380.444 4.251 0 40 GIAB Cc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(-c3ccc(Cl)cc3)o1)C(=O)N2 96319157 CMSXNFULJNKOIH-OAQYLSRUSA-N 381.815 4.321 0 40 GIAB C[C@@H](CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12 72275421 ICSLBALZLFZMEK-HNNXBMFYSA-N 382.533 4.137 0 40 GIAB OC1(CN(Cc2ccccc2)c2nc(C(F)F)nc3ccccc23)CCOCC1 84535643 LXPPWUBURIDPJR-UHFFFAOYSA-N 399.441 4.116 0 40 GIAB CC1(C2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)OCCO1 79073740 DKPDOKYSJCOVEK-GJZGRUSLSA-N 384.303 4.099 0 40 GIAB COc1cccc2c1N(C(=O)COc1ccc(Cl)c3cccnc13)CCC2 89471557 CQHDTGATJUVPGE-UHFFFAOYSA-N 382.847 4.255 0 40 GIAB Cc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@@H]2[C@@H](O)C(F)(F)F)c(Cl)c1 408562787 CFVGYSKRUDBMNY-APHBMKBZSA-N 388.817 4.332 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 408555231 FLDHLIPPQJODGZ-UHFFFAOYSA-N 388.367 4.075 0 40 GIAB COc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccccc2)cc1 408696700 DRKJGWRFXGQQBU-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409019169 YXFCZQBZFAJVAM-WOJGMQOQSA-N 397.452 4.409 0 40 GIAB Cc1ccc(NC(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccccc2)cc1 32617740 RSQXYHSKECTAHS-UHFFFAOYSA-N 385.272 4.195 0 40 GIAB COC(=O)c1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(OC)cc2)cc1 1521848086 FMIDPHAHVCLBIS-UHFFFAOYSA-N 396.468 4.095 0 40 GIAB CCc1nccn1-c1cccc([C@H]2CCCN(C(=O)CCc3ccccc3)C2)n1 72378962 JKZRBKZAEHGONY-FQEVSTJZSA-N 388.515 4.169 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219566145 SOBTWZPPKDJCLB-ZWKOTPCHSA-N 399.487 4.280 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccccc2OC)sc2ccccc12 35590407 SSDAVFROEBFSPF-UHFFFAOYSA-N 385.441 4.104 0 40 GIAB CC(C)(Oc1ccc(Br)cc1)C(=O)n1cc(CO)c2ccccc21 216930490 YKHSBUWIRXZOQS-UHFFFAOYSA-N 388.261 4.394 0 40 GIAB COc1cc(CO)cc(Br)c1OCc1ccc(F)cc1Cl 36815372 ASXFVHHBMGUHMR-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)Cc2ccccc2F)C1 72396210 GRXMSCWNMCCHNX-OAQYLSRUSA-N 391.490 4.443 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220352087 PRRLTYGRUJCSQZ-CQSZACIVSA-N 394.924 4.004 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)C1(c3ccccc3)CCOCC1)CC(C)(C)O2 224213210 ZUXGPPOYMNDAHP-HXUWFJFHSA-N 379.500 4.462 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225049324 NQVHHSYLCLGEEL-PMACEKPBSA-N 396.531 4.014 0 40 GIAB O=C(Cn1ccc(=O)c2cc(F)ccc21)NC(c1ccccc1)c1ccccc1 225752810 UQWSJTQXMUMSJO-UHFFFAOYSA-N 386.426 4.046 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2C)cc1 225811364 QQFRZWVFHVNZQN-STZFKDTASA-N 390.508 4.452 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224682599 UTJOFQBDSONXJW-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB COc1ccc(CSCC(=O)NCCOc2cccc3ccccc23)cc1 223510191 LGKUJDLRZKGUIG-UHFFFAOYSA-N 381.497 4.277 0 40 GIAB C[C@@H](NC(=O)CCc1cccc2ccccc12)c1ccc(S(C)(=O)=O)cc1 223887028 DUQHKXKKQFFRQT-MRXNPFEDSA-N 381.497 4.053 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1Cl 224973079 PPGQAYSRNGIUHM-OALUTQOASA-N 398.919 4.259 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N[C@H](C)CCc1ccc(O)cc1 40071910 WRSLMCLHDOHXNQ-MRXNPFEDSA-N 392.503 4.015 0 40 GIAB Cc1cccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 223699561 IBTTWXKUVNLSNV-XLNRJJMWSA-N 388.467 4.108 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(NN)sc2c1 226312821 KKTGQENWSFTUMK-MRVPVSSYSA-N 397.287 4.295 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223741187 RPJCGUCPLNOTCF-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)n1 257326458 WXHFDKXOVSLTNU-IBGZPJMESA-N 394.519 4.194 0 40 GIAB CNC[C@H]1CC[C@H](c2cc(CN(C)Cc3cccc(OC(C)C)c3)n(C)n2)CC1 257243298 IGGUFZXFNYXCNZ-XUTJKUGGSA-N 398.595 4.333 0 40 GIAB Cc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2n1 257338072 YVSGKLLTEYGAMD-UHFFFAOYSA-N 384.402 4.171 0 40 GIAB Cc1noc(Cc2ccccc2NC(=O)c2ccc(OC(F)(F)F)cc2)n1 96097076 BMWHSBRWCQFDOC-UHFFFAOYSA-N 377.322 4.120 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4nccs4)CC3)c2cc1C(C)C 54620776 NKGSEFTWDIBEGS-UHFFFAOYSA-N 383.517 4.004 0 40 GIAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 72341382 TZDUSANRGDOADB-DGADGQDISA-N 394.510 4.066 0 40 GIAB C[C@@H]1CC[C@H](CC(=O)N2C[C@H]3CCC[C@]3(c3nc(-c4ccccc4)no3)C2)C1 1615542259 XPDLEVOIPZRMJT-WKUQZLKGSA-N 379.504 4.443 0 40 GIAB COc1ccc2ccccc2c1/C=C/[C@]12NC(=O)CN1c1ccccc1C2(C)C 2425358 YKEXFMRLKKUMAD-MIFWMJNYSA-N 384.479 4.486 0 40 GIAB O=C(COC(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1Br 5475341 YXCSNMMMBJJPDK-UHFFFAOYSA-N 388.261 4.123 0 40 GIAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(C)c4C)nnc3c2c1 5519377 FKHBVPOQINEMSU-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB COc1cccc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c1 11481432 OPOOMQIMEXYPBL-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB CC(C)c1cc(C(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)on1 12220464 RMIQPGPBQHTBBI-UHFFFAOYSA-N 383.473 4.143 0 40 GIAB C[C@H](C(=O)Nc1ccc(N(C)C)cc1)N(C)Cc1ccc(C(F)(F)F)cc1 12523009 PKSFFRIXUBVCRF-CQSZACIVSA-N 379.426 4.230 0 40 GIAB COc1cc(NC(=O)c2csc(COc3ccc(F)cc3)n2)cc(OC)c1 12821706 RJSDAAOXGURUJY-UHFFFAOYSA-N 388.420 4.131 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 13632403 SMXUOIZBTVRCEY-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@@H](C)c3ccc(F)cc3)c12 14899853 SCKPCQDCZKFLBD-LBPRGKRZSA-N 378.407 4.167 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N(C)C)C1 19498589 KRPXXWYDVVKCID-DEOSSOPVSA-N 378.516 4.003 0 40 GIAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC2)nc(C2CC2)n1 19592088 CEUUZPBIEXOUBD-IBGZPJMESA-N 389.503 4.077 0 40 GIAB Cc1cc(N)c(NC(=O)c2cccc(I)c2)cc1Cl 226346981 SJJRFKMCJHOINI-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB CCOc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1 6235396 WUURZXXCEZXODX-UHFFFAOYSA-N 396.468 4.429 0 40 GIAB CN(CC1CCN(C(=O)c2cccc(F)c2)CC1)c1cc(C(F)(F)F)ccn1 1888869906 AKTWUESHLMQWLV-UHFFFAOYSA-N 395.400 4.228 0 40 GIAB O=C(CSc1cn(Cc2ccc(F)cc2)c2ccccc12)NC[C@H]1CCCO1 4060723 OOJIPDAQCHJONY-GOSISDBHSA-N 398.503 4.216 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)oc2c1C 27912436 PAASSJBGCBGTHF-UHFFFAOYSA-N 378.359 4.456 0 40 GIAB C[C@@H](O)c1ccc(C2(CNC(=O)Nc3ccc4c(c3)OCO4)CCCC2)s1 225685980 CHBYNZJQVBJHBT-CYBMUJFWSA-N 388.489 4.164 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)c2ccc(F)c(F)c2)CC1 43991184 NTQKAOYVIKHUJI-UHFFFAOYSA-N 390.499 4.329 0 40 GIAB CCOc1ccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCCC3)n2)cc1 10213548 ITLLGYAUICYGGV-UHFFFAOYSA-N 394.454 4.497 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cccc(F)c2F)c(OC)c1 40267899 MALDECPPYSUOAL-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=O)Nc3cc(Cl)ccc3F)CC2)s1 51585767 BEJLQZLCZVJOAK-UHFFFAOYSA-N 395.887 4.275 0 40 GIAB CC(C)Cc1nc2oc3c(N4CCCC4)ncnc3c2c2c1COC(C)(C)C2 2232236 MFXTYMZPEVDTTL-UHFFFAOYSA-N 380.492 4.421 0 40 GIAB COC(=O)Cc1c(C)c2ccc(OCc3c(F)cccc3Cl)cc2oc1=O 2427979 DMXIFZZOLSNJCG-UHFFFAOYSA-N 390.794 4.188 0 40 GIAB CC(C)(C)OC(=O)NCCc1nnc(SCc2c(F)cccc2Cl)o1 2445520 QJYUAZYLGRUSMO-UHFFFAOYSA-N 387.864 4.222 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(Cn2cc(Br)cn2)o1 2764109 REIIMJRZMNZNRL-UHFFFAOYSA-N 380.629 4.193 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(c1ccccc1)C(C)C 3280522 OEKPTDIQTMFBHG-UHFFFAOYSA-N 391.471 4.088 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 3596441 UWQKFFTZUANTLL-UHFFFAOYSA-N 378.910 4.411 0 40 GIAB O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc(Br)o1 4249093 MJRBFFIYOLPQST-UHFFFAOYSA-N 390.262 4.264 0 40 GIAB Brc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1 4327783 ILQMHDVSDVLRAW-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1ccc2c(c1)OCO2 4849387 ZKLPKKVBNSGUMY-UHFFFAOYSA-N 396.468 4.265 0 40 GIAB COc1ccc(CCC(=O)N(CC(C)C)c2nnc(-c3ccncc3)s2)cc1 4881401 CHNSPQPWGIBQAG-UHFFFAOYSA-N 396.516 4.231 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)Cc2ccccc2)c1 5259057 GMWQCAHNPZUYES-UHFFFAOYSA-N 387.414 4.014 0 40 GIAB CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O 5266805 WCECZACNIOFGAX-KXBFYZLASA-N 395.528 4.148 0 40 GIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccccc1F 5318289 GTYPUYOYMRRVBB-UHFFFAOYSA-N 397.406 4.042 0 40 GIAB CC(C)CCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O 5491914 MODUZGMKWDQTJJ-UHFFFAOYSA-N 399.491 4.313 0 40 GIAB CCCCn1nnnc1CSc1nnc(-c2ccccc2)n1-c1ccccc1 6830541 GJZYPLYOJPNYBP-UHFFFAOYSA-N 391.504 4.013 0 40 GIAB Cc1cccc(OCCn2c(CNC(=O)c3ccccc3)nc3ccccc32)c1 7545287 RNDNQJZSZJEVOO-UHFFFAOYSA-N 385.467 4.354 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CCCO1 7781017 QHWDNSJLBNIDHF-FQEVSTJZSA-N 395.890 4.330 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc(Cl)cc1 7988804 YNIWSTFWAGIETI-GOSISDBHSA-N 392.261 4.314 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)[C@H]1CCCc2ccccc21 8126342 XNMRFLJYUBXLMS-QFIPXVFZSA-N 388.515 4.437 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H]2CCOc3ccccc32)cc1 8343950 DILRHEVEDRQGAG-NRFANRHFSA-N 392.455 4.053 0 40 GIAB COc1ccc(N2C[C@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)CC2=O)cc1 9039235 VJBCSDXEWLNPJY-INIZCTEOSA-N 395.503 4.167 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccnc2)N1c1nccs1 9328206 AXZYMFIOEAUNKQ-HNNXBMFYSA-N 395.827 4.048 0 40 GIAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(Cl)cccc2s1 10218239 XZVGTHOFRBUJCX-UHFFFAOYSA-N 394.905 4.142 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10503771 LRRVBEOWRAVLEL-CQSZACIVSA-N 384.277 4.345 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2ccccc2Cl)cc1OCC 10543998 XPNIGGAPIHYRRX-CQSZACIVSA-N 397.924 4.318 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c(OCC)c1 12137229 PHEJQWWOUFCWFL-IBGZPJMESA-N 385.460 4.294 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(OCC)c1 12137230 PHEJQWWOUFCWFL-LJQANCHMSA-N 385.460 4.294 0 40 GIAB COc1ccc(CN(Cc2oc3ccc(C)cc3c2C)C[C@H](C)O)cc1OC 12185607 IFTCNTNNIMDVRJ-INIZCTEOSA-N 383.488 4.450 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H](C)NC(=O)C1CCCCC1 12337273 XELLCKAWJOYVQQ-CQSZACIVSA-N 394.437 4.414 0 40 GIAB COC(=O)[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)C(C)C 12414129 NNHQQXAVCMJLBI-LGELHCKASA-N 383.532 4.147 0 40 GIAB COc1cc(C(=O)NCc2ccc(-c3csc(C)n3)o2)cc(Cl)c1OC 12618806 ZFHGZTAYYBNRDD-UHFFFAOYSA-N 392.864 4.312 0 40 GIAB Cc1nnc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)o1 12816240 RLXJVOUEROROJR-UHFFFAOYSA-N 398.513 4.107 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cc2ccccc2o1 12843268 YRSUBPVRARNLRW-UHFFFAOYSA-N 392.436 4.312 0 40 GIAB CC(C)[C@@H](C(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 14199895 UVLSDIYDDXLCOG-RBUKOAKNSA-N 397.968 4.038 0 40 GIAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@@H](c2cccs2)C4)cc1 14607734 PKYRHZJPYVPSAI-AWEZNQCLSA-N 390.468 4.083 0 40 GIAB Nc1nc2c(s1)[C@H](c1ccccc1OCc1ccc(Cl)cc1)CC(=O)N2 15081509 IWOFKBSRIORBDK-AWEZNQCLSA-N 385.876 4.432 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)NCCC1=CCCCC1 15186866 FJCDWXKHSOPOEU-UHFFFAOYSA-N 377.484 4.441 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1cccc(C(F)(F)F)c1 15577863 RJUGIGFFINNHFW-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB Cc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccccc4)CC3)n2)cc1 15669980 LEWCDIBUWPASKT-UHFFFAOYSA-N 397.482 4.434 0 40 GIAB COc1ccc(CCC(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1 19554608 VZMUTQKYSPRQQS-QFIPXVFZSA-N 389.499 4.066 0 40 GIAB Cc1cccn2cc(C(=O)N(Cc3ccccc3)[C@@H]3CCOC(C)(C)C3)nc12 19665489 LYAYQQOGHUUORV-LJQANCHMSA-N 377.488 4.243 0 40 GIAB O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(-c2ccc(F)c(Cl)c2)o1 20140392 LMLQDOXYWSXJAF-UHFFFAOYSA-N 375.739 4.395 0 40 GIAB N=C1NC(=O)S/C1=C\c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 21586442 OVBBHIBGKUSTCM-DHDCSXOGSA-N 387.848 4.132 0 40 GIAB C[C@H](NC(=O)CSc1nccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2 22614368 IDCYKQQMJZXILL-IWERZKIRSA-N 399.482 4.309 0 40 GIAB c1ccc(C(c2ccccc2)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 22922503 QZVFWRNPSIELSW-UHFFFAOYSA-N 382.511 4.470 0 40 GIAB O=C(c1ccc(-n2ccnc2)nc1)N1CCCC[C@H]1c1nc2ccccc2s1 24767821 KCWXRGUBKLTNLK-KRWDZBQOSA-N 389.484 4.244 0 40 GIAB CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2cc(Cl)ccc2s1 25062791 XOFXJRORUPKNOE-UHFFFAOYSA-N 394.905 4.020 0 40 GIAB COc1ccc(CN(C(=O)COc2cccc(C)c2)c2ccccn2)cc1OC 27662005 HXLXBFYVGXCARX-UHFFFAOYSA-N 392.455 4.019 0 40 GIAB CC(=O)c1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3C)o2)cc1 28235351 LJWIGDCDSFKSPL-UHFFFAOYSA-N 389.411 4.200 0 40 GIAB COc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cn1 29738520 AEQCUMRBDSBDEZ-UHFFFAOYSA-N 387.233 4.023 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(C)C[C@@H]1c1ccccc1 30030502 CJMIUHBRUDZVLE-OAQYLSRUSA-N 379.891 4.326 0 40 GIAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 30753820 XUAAXRKIVSWJBZ-OAQYLSRUSA-N 394.496 4.369 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccnn1C1CCCC1 32719376 GFLWMYYSNSQONZ-UHFFFAOYSA-N 377.492 4.372 0 40 GIAB COc1ccc2[nH]c(CSCC(=O)Nc3cccc(Cl)c3)cc(=O)c2c1 33064225 BRRBCSLJNCQBFI-UHFFFAOYSA-N 388.876 4.062 0 40 GIAB COc1cccc(OC)c1NC(=O)C1CCN(c2nc3ccccc3s2)CC1 35312253 QYEKHISSPIFFMJ-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB CCOC(=O)c1sc(NC(=O)Nc2ccc(F)cc2)c(C(=O)OCC)c1C 36646065 JNGICCZYEQCVBE-UHFFFAOYSA-N 394.424 4.193 0 40 GIAB Cc1ccsc1C(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 37149832 OZQDGNVYDOFAKM-UHFFFAOYSA-N 378.500 4.171 0 40 GIAB O=C1C[C@H](c2nc(-c3ccccc3Cl)no2)CN1Cc1cc(F)cc(F)c1 38671124 YBHLRHXTFICMCU-LBPRGKRZSA-N 389.789 4.184 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CC(=O)N(CC4CC4)C3)ccc21 40073408 XTAULDAMLRQGKU-MRXNPFEDSA-N 375.472 4.011 0 40 GIAB Cc1cnc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)s1 40073544 RMFAORXUOJKRPC-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB O=c1cc(-c2ccccn2)nc2n(Cc3cccc(Cl)c3)c3ccccc3n12 40485134 VOUQIOZWBKDECM-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB CN(C)[C@@H](CNC(=O)Nc1ccccc1N1CCCC1)c1ccccc1Cl 48303262 YPRRHOJJPKVPMS-FQEVSTJZSA-N 386.927 4.365 0 40 GIAB O=C(CCc1ccccc1Br)Nc1cccc(N2CCCC2=O)c1 48359246 UZLSYDPJUMJSGX-UHFFFAOYSA-N 387.277 4.147 0 40 GIAB COC(=O)c1c(N[C@@H](C)c2cccc(OC)c2)c2cccc(Cl)c2[nH]c1=O 49001626 QILDKGSJALPNIS-NSHDSACASA-N 386.835 4.150 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)[nH]n3)CC2)c(C)c1 57413352 OAMGBMNPLYEWIW-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CC(C)N(C(=O)CNc1cccc(I)c1)c1ccccc1 57672273 YLWVDSNJHQJFRH-UHFFFAOYSA-N 394.256 4.145 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)CCC(=O)c3ccccc3)cc2F)C[C@H](C)O1 58157544 VWSQEYVKSGQVEP-HOTGVXAUSA-N 384.451 4.041 0 40 GIAB COc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)cc1OC 58183251 IWRRDISKXKCMJU-UHFFFAOYSA-N 393.487 4.498 0 40 GIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O 67258074 QENMOHKPJWKHJV-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 68741311 DONGBDAYLVTLNZ-UHFFFAOYSA-N 385.285 4.405 0 40 GIAB CCOc1ccc2cc(C(=O)NC3(c4noc(C)n4)CCCCCC3)[nH]c2c1 70009979 FREDQBFYTSIXBF-UHFFFAOYSA-N 382.464 4.238 0 40 GIAB COc1ccccc1Cc1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1 71889965 KVFLASZKCVMRGK-UHFFFAOYSA-N 384.863 4.419 0 40 GIAB O=C(NCc1cccc(Br)c1)c1cn[nH]c1-c1ccc(Cl)cc1 72328899 ZLJUXNLUPNIYJS-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)CC)CC1 72345145 GPEKFYIMDKRTPD-UHFFFAOYSA-N 392.543 4.359 0 40 GIAB COc1ccc(Cc2cccc(C3CCN(C(=O)c4ccncc4)CC3)n2)cc1 72349170 MLGLCWNBQWGSLZ-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB O=C(C1CCCC1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371378 DBMMBXIYZMPOPL-INIZCTEOSA-N 387.911 4.191 0 40 GIAB COc1ccccc1C1(C(=O)N2CCC(c3ccsc3)CC2)CCOCC1 77103751 UVSZXMHRODQMFZ-UHFFFAOYSA-N 385.529 4.211 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)c1nc2c(Cl)cccc2s1 77196773 PHLOKKGJFFUIAX-UHFFFAOYSA-N 385.798 4.442 0 40 GIAB O=C(Nc1cccc(Cn2cccnc2=O)c1)c1cc2c(s1)CCCCCC2 84374459 FTWJVLQROALZSP-UHFFFAOYSA-N 393.512 4.264 0 40 GIAB CCc1sc(C(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1C 95997289 GADYTGIICUPWIA-UHFFFAOYSA-N 395.528 4.219 0 40 GIAB O=C1CCc2cc(OCC[S@](=O)Cc3cccc4ccccc34)ccc2N1 101720429 VLZLLNDVCSCZMA-HHHXNRCGSA-N 379.481 4.052 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ncnc2sc3c(c12)CCC3 102178618 UTVGMOZNWCSKQH-MBNYWOFBSA-N 375.563 4.213 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NCC1(Sc2ccccc2)CCOCC1 211071667 IUVCFQYDJAKQTH-UHFFFAOYSA-N 393.911 4.479 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NC(C)C)cc1 223420968 FXOJTCBDZKQWIU-UHFFFAOYSA-N 390.505 4.181 0 40 GIAB CC1(C)CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2O1 223658287 GNLUCTRYENHXMG-UHFFFAOYSA-N 396.306 4.354 0 40 GIAB CCc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 224178362 KCMZAKCQFUDSRF-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc(C)cc1 224592701 WHNMASBKLBABCY-QGZVFWFLSA-N 392.546 4.105 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224624181 BFKHUSXUDAVQKM-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cccc(NC(C)=O)c3)o2)cc1 224862548 IWXCQJCZFDQUHU-UHFFFAOYSA-N 393.443 4.270 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 225463392 AEDVXTMWRQJZGM-UHFFFAOYSA-N 397.953 4.179 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1C 225790498 OGGIHBOHXDCNCK-OAHLLOKOSA-N 386.517 4.152 0 40 GIAB COCc1cccc(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Cl)c1 227152983 REZRUEYIPHCSCC-AWEZNQCLSA-N 385.851 4.078 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)c3ncc[nH]3)C2)CO[C@H]1c1ccc(F)cc1 257215037 COJOXIPBEZHMOR-CNNODRBYSA-N 385.483 4.205 0 40 GIAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1Sc1ccccc1 408546407 SFHOWTZQKCRAKM-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408644819 IFSJGPPYKASCCQ-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2cccc(-c3ncco3)c2C)C2CC2)cn1 529109080 XTTPZPGJYDVQFB-IBGZPJMESA-N 378.432 4.326 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@@H]2CCN2C(=O)/C=C/c2ccccc2)n1 585292900 UFDYYNULUBIMCN-CFGKVWFZSA-N 385.471 4.219 0 40 GIAB CC1(C)C[C@H](SCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)CO1 596339087 PQEGYCUXVKCPKV-AWEZNQCLSA-N 383.560 4.014 0 40 GIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCC[C@H](C(=O)N2CCCC2)C1 600591042 NWBZPIWQJRLRNT-HNNXBMFYSA-N 386.879 4.075 0 40 GIAB O=C(Nc1c(N2CCCC2)cccc1N1CCCC1)c1ccc(C(F)F)nc1 653613712 ZBXFPOVFNYGETA-UHFFFAOYSA-N 386.446 4.472 0 40 GIAB CCOC(=O)c1nc2cc(I)ccc2c(Cl)c1Cl 685936835 AEBFTCQVSXZDLJ-UHFFFAOYSA-N 396.011 4.323 0 40 GIAB O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(OC(F)(F)F)cc1 952990120 VDZKOAGUDLBHAN-UHFFFAOYSA-N 385.407 4.125 0 40 GIAB CC[C@H](NC(=O)Nc1nc(Cc2ccc(F)cc2)no1)c1ccc(F)cc1F 1562880176 LVROXSUQNGMFPD-INIZCTEOSA-N 390.365 4.351 0 40 GIAB Cc1ccc(CC2CCN(C(=O)c3ccc4c(c3)N[C@@H](C)CC(=O)N4)CC2)cc1 1566822370 BCUCSGARWXIGPK-KRWDZBQOSA-N 391.515 4.233 0 40 GIAB CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)n1 1775967721 AMGQJOATSZTRGB-UHFFFAOYSA-N 389.499 4.171 0 40 GIAB Cc1noc(C)c1CC(=O)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890354077 ZZGXVTJRZVKWLF-UHFFFAOYSA-N 390.487 4.061 0 40 GIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1c(Cl)c(C(F)(F)F)nn1C 655686 IZLWYHVLEMAFRS-MRVPVSSYSA-N 375.753 4.213 0 40 GIAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)c1 934762 NTSJSSBJUDPIIE-FQEVSTJZSA-N 397.906 4.314 0 40 GIAB COc1ccc(-n2cc(C(=O)c3cccc(Br)c3)c(C(C)=O)n2)cc1 988037 JQGKSSZFBTVBOL-UHFFFAOYSA-N 399.244 4.077 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(C)cc2C)c1 1343588 ZZBSMMBSHNOYBX-HXUWFJFHSA-N 379.460 4.141 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 1518303 QFQHWJLDXVTFMT-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB CC[C@H](C)NC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 2655222 QLCKLVRDFZEFPH-QMMMGPOBSA-N 390.288 4.288 0 40 GIAB COCCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 3230483 SRCORKFAUMLHBU-HXUWFJFHSA-N 399.541 4.211 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1c(Cl)cccc1Cl 3316936 WBGCKOKOXKWJAX-UHFFFAOYSA-N 386.256 4.200 0 40 GIAB O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(Cl)nc1 3333428 RTMFAKDIZRPSAS-UHFFFAOYSA-N 378.900 4.386 0 40 GIAB Cc1cccc(NC(=O)COc2ncnc3ccc(Br)cc23)c1C 3456559 UVVVRDVRFSBISW-UHFFFAOYSA-N 386.249 4.027 0 40 GIAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2CCCO2)cc1C 4353825 YLBVBGGHVNPQHG-SFHVURJKSA-N 378.428 4.419 0 40 GIAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)Oc1ccccc1 4553703 WPRCWSZRSYKJEG-HNNXBMFYSA-N 393.511 4.113 0 40 GIAB CC(C)CCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 4723966 YIBCCOWKTFRYNN-QHCPKHFHSA-N 396.556 4.279 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2c(C)cc(C)cc2Br)c1 4776841 FGYHCZULTUTZAK-UHFFFAOYSA-N 376.250 4.286 0 40 GIAB CC(=O)Oc1cccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 4945056 WAOAJOUPZIYPLK-UHFFFAOYSA-N 380.425 4.178 0 40 GIAB COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 5306990 YGZAKRXWYMKMDT-UHFFFAOYSA-N 384.501 4.343 0 40 GIAB C[C@H](Sc1nc(CNc2ccccc2)n[nH]1)C(=O)Nc1cccc(Cl)c1 5447997 AOUYCMQUZGTBFW-LBPRGKRZSA-N 387.896 4.190 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc1 6152073 RXMPPRDQISCHOQ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1C 6233218 AFLXFJWCNGOXRV-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1C(=O)Nc1ccccc1 6234749 ZPPXRBZWDKGTHU-SFHVURJKSA-N 393.516 4.476 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(Cl)ccc1Cl 6267328 ALZBZDDACUXXTR-CYBMUJFWSA-N 380.271 4.288 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 7407373 UJRVTIKWZGMWDX-OVCLIPMQSA-N 388.471 4.332 0 40 GIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21 7616036 WECQEXSDKGWYKG-UHFFFAOYSA-N 399.450 4.019 0 40 GIAB C[C@@H](NC(=O)C[C@H]1Oc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl 7778502 XCHARSXYIAZNHB-JDNHERCYSA-N 397.233 4.100 0 40 GIAB CCc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 8084225 LWJDOUPUIUWYCG-KEBDBYFISA-N 392.249 4.234 0 40 GIAB c1cncc(-c2nc(Sc3nnnn3C3CCCCC3)c3ccccc3n2)c1 8325034 YNHUNGRCGCZPOC-UHFFFAOYSA-N 389.488 4.335 0 40 GIAB Cc1ccccc1N(CC(=O)c1ccc2c(c1)OCCO2)C1=NCCCCC1 8415747 VAMFOMNPOOZYTI-UHFFFAOYSA-N 378.472 4.428 0 40 GIAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OC 8917238 DHXUNKPZRZNUQS-HXUWFJFHSA-N 393.439 4.156 0 40 GIAB CC[C@H](CNC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 9807240 HJHDCFJKOGGCKR-CYBMUJFWSA-N 394.302 4.425 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 10302042 KIRIXMPZQRCLFK-UHFFFAOYSA-N 385.460 4.225 0 40 GIAB CC(C)Oc1ccc(CCCNS(=O)(=O)Cc2c(F)cccc2Cl)cc1 10543382 ODRZPQODMSSKQS-UHFFFAOYSA-N 399.915 4.319 0 40 GIAB COc1cc(/C=C/c2ccncc2)ccc1OC(=O)c1ccc2c(c1)OCO2 11858635 CLTXSISMOPYQJO-NSCUHMNNSA-N 375.380 4.209 0 40 GIAB O=C(N[C@@H]1CC2(CCOCC2)Oc2ccccc21)c1c(F)cccc1Cl 12337414 JLTJVVDPUQMIGN-MRXNPFEDSA-N 375.827 4.282 0 40 GIAB COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc(C)cc3)n3ccccc23)c1 12342039 BAPDZZCUOKBEFL-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB Cc1nnc(-c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)o1 12443745 KHJALZNIHZZHEH-UHFFFAOYSA-N 377.322 4.081 0 40 GIAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 12608260 JXTIWHHUYZGPKY-UHFFFAOYSA-N 391.393 4.047 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2cccs2)o1 12696776 WISIAIMHVZQEOP-UHFFFAOYSA-N 397.884 4.341 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)[C@@H](C)NC(=O)Nc3ccccc3)CC2)cc1 12816840 CYLOSDASYDTVEO-LJQANCHMSA-N 393.531 4.376 0 40 GIAB COc1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1OC 12854748 CFLJXANTUQDAES-UHFFFAOYSA-N 386.835 4.208 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc(F)cc1Cl 13096373 VYDUTIXNZUTABI-UHFFFAOYSA-N 392.858 4.044 0 40 GIAB CC1CCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCO5)cc2)CC1 13563023 XZSIOBOUOCIBHS-UHFFFAOYSA-N 391.471 4.105 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 15949956 UYBZMLCQMBZOPJ-HNNXBMFYSA-N 393.314 4.418 0 40 GIAB COc1ccccc1CNC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 16601818 OUXMMMRSNCEVSA-ALOPSCKCSA-N 377.575 4.314 0 40 GIAB CCc1nc2c(n1C(C)=O)SC(c1ccc(Cl)c(Cl)c1)=NN2C(C)=O 16777694 MCRUOULZHGJTBZ-UHFFFAOYSA-N 397.287 4.233 0 40 GIAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCc2cccnc2)cc1 17168787 KOGIJUMXKVSMGF-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1 18193850 ODDFMYUJZXWQJI-HNNXBMFYSA-N 399.472 4.018 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CCCN2C(=O)Cc2cccc(F)c2)n1 19558459 UICKLCACKOCFPD-LJQANCHMSA-N 394.450 4.102 0 40 GIAB CN(C)c1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2cccnc2)n1 19584443 DCWJISNMXNKVGS-IBGZPJMESA-N 391.494 4.123 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)N(C)c2ccccc2)o1 19929155 AOYBITIIHAKSCC-UHFFFAOYSA-N 389.864 4.154 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cccc(C)c4)cc3)nn12 20609709 FWPMMCQUZWPUFB-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB CCOc1ccc(Br)cc1C(=O)Nc1ccc(OC)cc1OC 21125452 NWDRZLLEOLDVQY-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2ccc(OC)cc2)c(=O)c2cc(Cl)ccc21 22235017 PFCDTISFEHFNEU-ZDUSSCGKSA-N 384.863 4.174 0 40 GIAB CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22236671 LPIPEMIQBUBEFK-UHFFFAOYSA-N 388.389 4.279 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2ccccn2)no1)C(Cl)(Cl)Cl 22464262 GYTGQCRHWVIBRW-UHFFFAOYSA-N 383.622 4.107 0 40 GIAB Cc1ccn(C(=O)CCc2nc(-c3cccs3)no2)/c(=N/C2CCCCC2)c1 23199533 QKAJNGNVBMKIAA-RELWKKBWSA-N 396.516 4.414 0 40 GIAB Cc1ccc(-c2nnn(CN3CCC[C@@H]3c3nc4ccccc4s3)n2)cc1 23955680 ZZWVVCUTBLKXOK-QGZVFWFLSA-N 376.489 4.053 0 40 GIAB CCN(C(=O)c1ccc2c(c1)nc(C)c(=O)n2CC)c1nc2ccccc2s1 26907756 AYGUFZMBISAZMJ-UHFFFAOYSA-N 392.484 4.001 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)cc1OC 27793617 PLTSHENZDSDWGE-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2cccc2)cc1 28236874 FETCXMHVRIVACL-LSDHHAIUSA-N 390.409 4.439 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCc3ccccc32)cc1 31532585 QQUMJVORTOWDDK-UHFFFAOYSA-N 392.480 4.037 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2)c(OC)c1OC 31819631 HCZDZDXVSIPCRX-HNNXBMFYSA-N 379.416 4.022 0 40 GIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2occc2-c2ccccc2)cc1 32905057 CXHBKKPIZMXYRX-JOCHJYFZSA-N 390.483 4.058 0 40 GIAB Cc1cc2ncn(CC3CCN(C(=O)COc4ccc(F)cc4)CC3)c2cc1C 38536645 XFYLOGHQWYFJEQ-UHFFFAOYSA-N 395.478 4.110 0 40 GIAB CC(C)c1cccc(NC(=O)COc2cccc(I)c2)c1 40023447 JLPRIBWRTMKXKQ-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ccc(Oc2cccc(F)c2)nc1)c1cccs1 40142462 LKVZQWBBACSUQY-QGZVFWFLSA-N 399.447 4.281 0 40 GIAB O=C(OCc1ccncc1)c1cn(-c2cccc(Cl)c2)c(=O)c2ccccc12 44168198 OHUOHBHRXNKNFU-UHFFFAOYSA-N 390.826 4.396 0 40 GIAB CCCCO[C@H](C)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 58108098 IQYDWOVRUFZFNR-LJQANCHMSA-N 391.515 4.420 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)C[C@H](C)n3ccnc3C)[C@H]3CCCC[C@H]32)cc1 60016620 OBTLZZMYKIUSHR-QLCNHFPUSA-N 381.520 4.240 0 40 GIAB O=C(NCCc1ccccc1C(F)(F)F)N1CCO[C@@H](c2ccccc2)C1 65513633 LBVDWTWQBHPHHT-GOSISDBHSA-N 378.394 4.031 0 40 GIAB FC(F)(F)c1nc(NCc2ccccc2N2CCOCC2)c2ccccc2n1 65944971 KOHFWBQMLYAKIZ-UHFFFAOYSA-N 388.393 4.097 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)[C@H](C)C(=O)Nc3ccccc3)cs2)cc1 71801245 WLVBOSYMGZUOGI-WZQKQDCOSA-N 384.526 4.394 0 40 GIAB FC(F)(F)CN1CC[C@H](NCc2ccc(-c3nc4ccccc4s3)o2)C1 71845394 WWYXBKVDXKJFGZ-LBPRGKRZSA-N 381.423 4.283 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cc3ccccc3cc2O)cc1F 72032869 FDDHUMWMNHMTQQ-UHFFFAOYSA-N 375.403 4.109 0 40 GIAB CSc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cc1F 72296887 BSMQTNYAHWVLMX-AWEZNQCLSA-N 388.493 4.160 0 40 GIAB CC(C)(C)c1ncsc1C(=O)NCc1cccnc1OCc1ccccc1 72309541 IXSXQFPIQNFIHE-UHFFFAOYSA-N 381.501 4.345 0 40 GIAB Cc1ccc(NC(=O)C(=O)N2CCC[C@@H]2c2ccsc2)cc1C(F)(F)F 84177616 YAGKGSYXLPLFAA-OAHLLOKOSA-N 382.407 4.378 0 40 GIAB O=C(OCCN1CCOC1=O)c1sc2cc(C(F)(F)F)ccc2c1Cl 84452367 YQZXAYYJNDJVFW-UHFFFAOYSA-N 393.770 4.183 0 40 GIAB COC(=O)c1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1 85411946 XDSROEUGFUCECV-KRWDZBQOSA-N 385.489 4.354 0 40 GIAB CC1(C)Cc2ccc(Cl)cc2[C@@H]1OC(=O)C1CCN(c2cnccn2)CC1 95452197 HZGXBXJTZZZQMN-IBGZPJMESA-N 385.895 4.213 0 40 GIAB CCCOc1c(Cl)cc(CN[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1OC 95976042 JBVAQTCJCPYNBM-JLTOFOAXSA-N 393.911 4.358 0 40 GIAB CCOc1cc(C)ccc1NC(=O)N1CCC[C@@H](n2nccc2C(F)(F)F)C1 95995531 WTLYXEYUIKCCDB-CQSZACIVSA-N 396.413 4.478 0 40 GIAB Cc1ccc(CSCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1 96235934 IDYYKRZGZBQEBA-UHFFFAOYSA-N 381.501 4.245 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1 136690726 MQHVOSNFZZSTMX-VMRPVKRXSA-N 388.467 4.203 0 40 GIAB COC(=O)CN(C(=O)c1sc(-c2ccccc2)nc1C)c1cccc(F)c1 176953631 SDKNSUPCTHEELC-UHFFFAOYSA-N 384.432 4.077 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1ccccc1Cl 216032857 KRHPBQUWQLJKPX-XJKCOSOUSA-N 390.940 4.015 0 40 GIAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1OC 222573197 CRWYQJVFDJPHPJ-JECHBYEQSA-N 389.908 4.342 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3nnc(SC(C)C)s3)ccc2c1 223695859 GTPNZHJZCSVDNB-UHFFFAOYSA-N 395.531 4.001 0 40 GIAB Cc1ccc(-c2nnc(NS(=O)(=O)Cc3cccc(Cl)c3)s2)cc1 224910711 USDWEWUXDBEZEQ-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB Cc1cccc(CSCCNC(=O)Cc2cccc(Br)c2)c1 225614050 RGUKSMQDAGPPKD-UHFFFAOYSA-N 378.335 4.350 0 40 GIAB O=C(c1ccc(-c2cccs2)cc1)N1CC(n2cc(-c3ccccc3)nn2)C1 225662506 HORUHEBKIBRFMA-UHFFFAOYSA-N 386.480 4.371 0 40 GIAB Cc1nc2cc(C(=O)N3c4ccc(Br)cc4C[C@H]3C)ccc2n1C 225892677 ZTUFQXDCRKSOTN-LLVKDONJSA-N 384.277 4.236 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 245226446 XGSWUYDZIAKHAF-NSZLKXBBSA-N 387.483 4.099 0 40 GIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 408923178 UCIMEWNTPJZJBG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409135393 UZYYXGKRUNLZNB-KPKJPENVSA-N 395.845 4.205 0 40 GIAB CC(C)(C(=O)NC[C@H]1NCCc2ccccc21)c1csc(-c2cccs2)n1 519696901 IAHQLWBGBUHYGR-MRXNPFEDSA-N 397.569 4.152 0 40 GIAB Cc1c(Br)ccc(-n2nc3cc(N)c(Br)cc3n2)c1C 575415200 YTATVCKTTJGHLN-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB CCCn1c(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](CO)C2)cc2ccccc21 585082331 FKGJOYCJEPZHDW-RTWAWAEBSA-N 376.500 4.290 0 40 GIAB CNC(=O)Nc1ccc(C(=O)N(C2CC2)C2CC(c3ccccc3C)C2)cc1 1531554837 ZPKRSKRRPSZSNF-UHFFFAOYSA-N 377.488 4.297 0 40 GIAB O=C(c1ccc(F)cc1Cl)N1CCC(COc2ccncc2Cl)CC1 1889184637 ZKCRPUBOEKURTJ-UHFFFAOYSA-N 383.250 4.459 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccco1 796997 AHWCMFPLDXNMPG-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccccc4F)n3c2c1 903075 WBBRJENQKPLTLO-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 944949 XKMFGEJKZIDKNV-CYBMUJFWSA-N 386.517 4.113 0 40 GIAB Cc1ccc(CNC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 2096007 BWWULGFPPNIUOJ-UHFFFAOYSA-N 399.446 4.464 0 40 GIAB biogenic O=C1CCCC[C@@H]1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 2626618 XRCNVTNQLBVIDF-IBGZPJMESA-N 382.460 4.188 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)COc2ccc(-c3ccccc3)cc2)c1 2663237 LQKNMOQUCNSIHQ-UHFFFAOYSA-N 375.424 4.466 0 40 GIAB CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 3284337 CSTZECKEDHJVIP-UHFFFAOYSA-N 386.908 4.124 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)cc1C 3653704 ARYHKENRNCFYPD-UHFFFAOYSA-N 383.878 4.234 0 40 GIAB CCOC(=O)CCC(=O)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 4162542 XWPDDKPRRMNBED-UHFFFAOYSA-N 398.390 4.106 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)ns2)cc1 4167275 IVTPIIODEAJNKL-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB Cc1sc2nc([C@H](C)Sc3nc(-c4ccccc4)cn3N)[nH]c(=O)c2c1C 4251976 NVYHWHPBFRWQJL-LBPRGKRZSA-N 397.529 4.032 0 40 GIAB CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2c(F)cccc2s1 4359280 APADPGFJAHTVCS-UHFFFAOYSA-N 383.901 4.359 0 40 GIAB COCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1cccc(C)c1 4444648 RRRCPYFMEPNDOG-UHFFFAOYSA-N 387.480 4.340 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccccc2)N2CCC(c3ccccc3)=N2)cc1 4770888 NHDHVMJHLWUPKI-XMMPIXPASA-N 399.494 4.276 0 40 GIAB COc1ccc(/C=C/C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c(OC)c1 4821866 RVCIGCBGMXCWAZ-JXMROGBWSA-N 394.423 4.184 0 40 GIAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cc(Br)ccc1O 5328238 OZDGXHQKHCQNRU-JYRVWZFOSA-N 378.609 4.153 0 40 GIAB COc1ccc(C)cc1CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 5355556 OCKXSZKYYFLYMA-UHFFFAOYSA-N 396.394 4.170 0 40 GIAB CC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 6021197 PHTRCMJHMPRFNE-OAHLLOKOSA-N 389.879 4.237 0 40 GIAB CC(C)c1ccccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 6050090 GPCUWNNRZNWJRU-UHFFFAOYSA-N 380.469 4.111 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)c2ccccc2)cc1 6548627 LQPRUADUHOOZEM-UHFFFAOYSA-N 395.480 4.164 0 40 GIAB Cc1noc(C)c1COC(=O)c1cc(Br)c(Br)s1 6553045 GQRJCSUWNLJBAW-UHFFFAOYSA-N 395.072 4.235 0 40 GIAB CN(C)c1ccc(/C=C/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 6948692 JOHGDVDXHMMRMM-UVZAAPLCSA-N 389.480 4.417 0 40 GIAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc(OC(F)F)cc1 6949038 ZHZCSKMVJOOVKZ-UHFFFAOYSA-N 391.189 4.152 0 40 GIAB O=C(c1cccs1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1 7424487 ORWYFPJMCMHNJZ-UHFFFAOYSA-N 386.477 4.431 0 40 GIAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 7653689 RJAVRVSQIFWPMP-UHFFFAOYSA-N 379.884 4.075 0 40 GIAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1cccc2ccccc12 7976081 UXZWTSNIPZBEBU-UHFFFAOYSA-N 399.450 4.413 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(-c4ccsc4)n3)ccc21 8324651 NQIIDBRKJAODHU-UHFFFAOYSA-N 376.528 4.251 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1Cc1nc(-c2cccc(Cl)c2)no1 8429339 CVHVKUDLHNAQII-UHFFFAOYSA-N 390.148 4.272 0 40 GIAB CCc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C=C(c1ccc(OC)c(OC)c1)N2 8570207 LAXWNPBYIKXYMI-KRWDZBQOSA-N 398.413 4.192 0 40 GIAB O=C(CSc1nc2ccccc2[nH]1)Nc1nc2c(F)c(F)c(F)cc2s1 8642872 LCNWVAHGDBYBGL-UHFFFAOYSA-N 394.403 4.321 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 8904132 LGHMWZFEWCFHHR-UHFFFAOYSA-N 383.444 4.202 0 40 GIAB c1cc(CSc2nncn2C2CC2)ccc1CSc1nncn1C1CC1 9376062 ZWXUTMULSWLTGQ-UHFFFAOYSA-N 384.534 4.124 0 40 GIAB Cn1ccc([C@@H]2CCCCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)n1 12119539 RTYQOYUIFRZLAD-SFHVURJKSA-N 384.867 4.486 0 40 GIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=O)Nc2ccccc2)c1 12344307 PNFPCUDIVPBOMA-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(OC(F)F)c(OC)c1 15608794 KSQMYIVPKYTILQ-GFCCVEGCSA-N 392.402 4.077 0 40 GIAB O=C(CCc1csc2nc(-c3ccccc3)cn12)NCCc1ccccc1 16848705 YNKPDGSKUHJLSW-UHFFFAOYSA-N 375.497 4.354 0 40 GIAB CC(C)n1ncc2cc(NC(=O)Cc3csc(-c4ccccc4)n3)cnc21 17526246 QMAHSVYPEIWLCN-UHFFFAOYSA-N 377.473 4.317 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnnn3-c3ccccc3C)o2)c1 17653398 QAIMHUAEGJJXAV-CQSZACIVSA-N 378.461 4.182 0 40 GIAB Cc1ccc([C@@H](C)C(=O)N2CCC[C@@H]2c2nc(O)cc(-c3cccnc3)n2)cc1 19136005 RYNIJKALDBMPJA-OXQOHEQNSA-N 388.471 4.020 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1cc(C(=O)c2ccc(F)cc2)c2ccncc21 19496242 WMMTXJZYFANOSN-YWZLYKJASA-N 393.462 4.101 0 40 GIAB CN(C(=O)c1ccc(-n2cnnc2)cc1)c1nc(-c2ccc(Cl)cc2)cs1 19659392 XOOBBEGCJLYVMU-UHFFFAOYSA-N 395.875 4.321 0 40 GIAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22853915 ICAMTYSXWVYUSH-IIYDPXPESA-N 388.512 4.265 0 40 GIAB CC1CCC2(CC1)NC(=O)N(CN(Cc1ccccc1)Cc1ccccc1)C2=O 25266425 WZMKKKBMOSENHL-UHFFFAOYSA-N 391.515 4.147 0 40 GIAB O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccccc1-c1cccs1 25509781 FCNFQPXSYNPUDM-UHFFFAOYSA-N 378.375 4.234 0 40 GIAB CCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(C)c2)cc1 27740935 KLNJPVZEHSKKPD-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB Cc1cc([C@@H]2CCCN2CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1 27880883 FYDAYVXIPXDSSD-HNNXBMFYSA-N 387.789 4.431 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccn(Cc2cccc3ccccc23)n1 28218953 XNDRRKSWQQEOEW-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB Cc1cc(OC[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Cl 28297114 IZNNAAQZYDUJML-LBPRGKRZSA-N 384.785 4.457 0 40 GIAB CCCCc1noc(Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)n1 29603160 NDGQOIWHYDVMMX-UHFFFAOYSA-N 380.473 4.207 0 40 GIAB COc1cccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccc(Cl)cc2)CC(O)=N3)c1 32102931 LOIFUDZXEZUQRX-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB O=C(NCc1csc(Br)c1)c1csc(Br)c1 32581518 COTHBZQQSITCTB-UHFFFAOYSA-N 381.114 4.265 0 40 GIAB C[C@H](Sc1nnc2sc3ccccc3n12)c1nc(-c2cccnc2)no1 32876085 RWNIHYVJKHNXQB-JTQLQIEISA-N 380.458 4.242 0 40 GIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nc2ccccc2[nH]1 32913920 NNIYKRHSKQIQDT-UHFFFAOYSA-N 381.823 4.228 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccccc2COc2ccccc2)C1 32936014 YPUQUZSUZOEZHE-WOJBJXKFSA-N 380.532 4.363 0 40 GIAB Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1Cl 35684132 JLDDWXRTQFLYMI-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB CCc1cccc(OCC(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)c1 40074398 SZRCLNVSHBOUIU-UHFFFAOYSA-N 389.377 4.471 0 40 GIAB COc1ccc(C(NOCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1 42750123 MCNBSQIXDZAJKC-UHFFFAOYSA-N 391.467 4.373 0 40 GIAB CC1(C)COCCN1Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S 48367071 IUFHGQOUQWNMQO-UHFFFAOYSA-N 398.507 4.278 0 40 GIAB Cc1cccc(NC(=O)CN2CCC(c3nnc(-c4ccco4)s3)CC2)c1C 49363116 GEHXEIDEFDSMRT-UHFFFAOYSA-N 396.516 4.233 0 40 GIAB COc1ccc(-c2n[nH]cc2[C@@H]2SCC(O)=Nc3c2cnn3C(C)(C)C)cc1 49544019 JJARCHDMRHOREE-SFHVURJKSA-N 397.504 4.461 0 40 GIAB Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc(F)c(Cl)c3)cs2)n1 56907635 RWMJHSSDHKHBRQ-UHFFFAOYSA-N 377.832 4.338 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 58121530 FAPWNVJDVMXKMD-UHFFFAOYSA-N 378.303 4.063 0 40 GIAB COc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(O)nn3C(C)C)cc1OC 71284601 CRMPEQGGCHTYCH-INIZCTEOSA-N 377.466 4.082 0 40 GIAB CC(C)OCCCNC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1 71284794 LIPTZAFVXZUSFZ-MRXNPFEDSA-N 388.335 4.437 0 40 GIAB CCCCc1noc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)n1 71889703 YDUCBMMMQKPEKH-QGZVFWFLSA-N 393.491 4.232 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cn[nH]c3-c3cccc(Cl)c3)CC2)c1 72328634 YAWKMRCSSKQHSO-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CCN(CC)C(=O)CN1CCC[C@@H](c2cc(Cc3ccccc3)cc(C)n2)C1 72353809 YMVQLPQBKFDUGL-JOCHJYFZSA-N 379.548 4.029 0 40 GIAB O=C(c1csc2ccccc12)N1CCC[C@@H](c2nnc(-c3ccccn3)o2)C1 72390014 UTLYFTFEFZSCJL-CQSZACIVSA-N 390.468 4.366 0 40 GIAB Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3ccc(F)cc3)c2n1 72408145 AGVAITFZTYLTQX-UHFFFAOYSA-N 375.407 4.481 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)c2csc(-c3ccccn3)n2)C[C@@H](C)O1 84713928 RSXIVDWZGRXWSY-GASCZTMLSA-N 394.500 4.071 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)c(Cl)c1)N[C@@H]1CCCC2(C1)OCCO2 96006817 NPLZGDVJVKFNLF-OAHLLOKOSA-N 394.899 4.469 0 40 GIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3C2CCCCC2)CCO1 96223394 PLCXRNVPOAPKRP-CJNGLKHVSA-N 379.526 4.026 0 40 GIAB CC(C)n1nc2c(c1-c1ccc(F)cc1)[C@H]1CN(Cc3ccccn3)C[C@H]1C2 96263837 BWDDUIGMECTDJF-XLIONFOSSA-N 376.479 4.437 0 40 GIAB O=C1C[C@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc(O)cc1 100752417 SCQMXDPWMFVRFR-OAQYLSRUSA-N 396.446 4.442 0 40 GIAB biogenic CCOC(=O)c1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc1 101084873 GCSZSUAACWSAKM-UZLBHIALSA-N 386.835 4.286 0 40 GIAB O=C(Nc1ccc(F)cc1F)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834101 ACDUOUPAFCPMJU-TYGXQLQZSA-N 392.837 4.144 0 40 GIAB CCOc1cc(C(N)=O)cc(Br)c1OCc1ccccc1Cl 216835842 VHOPECKYSANFSA-UHFFFAOYSA-N 384.657 4.179 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCCN1CCCc2ccccc21 219335964 OLIAVUDIRRWJKB-QHCPKHFHSA-N 380.532 4.420 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C 219523179 SXNGCYXVTQZPCI-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 220261900 PKUMOBPWINBCGV-INIZCTEOSA-N 388.533 4.166 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 222869464 RHXKSXILYPERJI-KRWDZBQOSA-N 385.851 4.206 0 40 GIAB CCCCCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224031687 UWXGPYXRDSKUKY-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1COc1ccc(Cl)cc1 224505759 HUTFWFCBLVEMSB-CQSZACIVSA-N 377.868 4.082 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1 224523030 XHEVCQHXPKVBPD-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@H](C)COc1ccc(OC)cc1 225030498 UJBOQQVWONFVME-HXOBKFHXSA-N 397.515 4.315 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 225596093 RIGYQZYGTOVKFZ-VCWLNDLASA-N 384.564 4.178 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(C)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 225723382 JNBGTECCQIUCTA-QGZVFWFLSA-N 396.965 4.490 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1 226301656 SGGPDFQYMLRMBQ-VXGBXAGGSA-N 377.282 4.409 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CC[C@H](n2nccn2)C1 253472993 QWRKMJHQALTFLK-INIZCTEOSA-N 387.270 4.339 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)cn1 257254672 KEETVVMETNYUEN-IBGZPJMESA-N 395.434 4.176 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1C 408671844 LNKRJFXKOCAHGM-JSNMRZPZSA-N 390.483 4.481 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc(F)cc2)n1C 409352081 WBDRQMASHQZWKZ-SFHVURJKSA-N 398.507 4.374 0 40 GIAB O=C1C[C@H](C(=O)N[C@H]2CC=C(c3ccc(F)cc3)CC2)c2ccc(F)cc2N1 540892273 PBOWKSCIDWUHQK-HKUYNNGSSA-N 382.410 4.143 0 40 GIAB CC(C)C[C@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)c1cncc(F)c1 622615283 MMNZPPOSFACMHG-FQEVSTJZSA-N 389.902 4.247 0 40 GIAB O=C(N1[C@H]2CC[C@H]1CC(n1cncn1)C2)C1(c2ccc(Cl)cc2)CCCC1 825533950 LBWINAKFTHOXCP-ROUUACIJSA-N 384.911 4.138 0 40 GIAB O[C@H]1CCCN(C[C@H](O)Cc2ccc3ccccc3c2)[C@@H]1CCc1ccccc1 1654845242 YUIHAAFSAALIMR-CYXNTTPDSA-N 389.539 4.201 0 40 GIAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[C@@H](C(F)(F)F)C1 32753153 FAHGYLLJJRUKPT-CQSZACIVSA-N 379.353 4.471 0 40 GIAB Cc1sc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1 102207620 LHSUKYIRRFGOMM-VIRABCJISA-N 390.892 4.457 0 40 GIAB COc1ccc(CCNc2nc3c(c(C(F)(F)F)n2)CCCCC3)cc1OC 4873661 MQNQKROCDWOKRD-UHFFFAOYSA-N 395.425 4.436 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 6152272 BFVDADHQVKHTRX-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 6650146 IAKNOSPYDYYDQJ-LCYFTJDESA-N 387.379 4.085 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCCC4)n2)o1 12052824 VTEIUTKEBBXFPA-UHFFFAOYSA-N 395.484 4.170 0 40 GIAB C[C@@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12 8394760 NOKKLIQMYGAEJF-LLVKDONJSA-N 383.864 4.161 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc1C 8412694 VTZMWQJVSKARJC-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB Cc1ccc2c(CC(=O)N(C)Cc3ccccc3N3CCOCC3)coc2c1C 10900223 HRWBUMIAGMDXDS-UHFFFAOYSA-N 392.499 4.087 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 20457803 ZJRUAQABZHUPSE-GOSISDBHSA-N 393.531 4.309 0 40 GIAB Cc1cccc(NC(=O)COc2cccc(-c3noc(-c4ccco4)n3)c2)c1 33327423 RTFKJNGKVFIYEP-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)s1 684545 ZJABNEKLXLUSIJ-SFHVURJKSA-N 398.513 4.465 0 40 GIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 991739 LXEXVWCEQZZEKG-OAHLLOKOSA-N 386.407 4.102 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C)ccc21 15867624 UFKNZZYMGNHOQH-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB COC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 24970938 IWFLINIAZWFFBP-UHFFFAOYSA-N 380.271 4.128 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc(F)cc1 57115680 WCQXHNAQUFIUKW-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CCCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)cc2OC)c1 27563267 OEPFENQTWFSPSZ-ZRDIBKRKSA-N 383.444 4.313 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1 10135876 KUHLIVGRIWUIQE-UHFFFAOYSA-N 385.826 4.046 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(C(=O)Nc2ccccc2)CC1 10221525 HPCIXJGIXPGEDB-UHFFFAOYSA-N 391.515 4.169 0 40 GIAB CN(C(=O)c1cnc2c(cnn2Cc2ccccc2)c1)[C@@H]1CCc2ccccc21 12790140 NWHHJDZRIFHCSK-JOCHJYFZSA-N 382.467 4.239 0 40 GIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(SC)cc1 12825153 HYZDJADHFXGQBQ-SFHVURJKSA-N 389.496 4.154 0 40 GIAB C[C@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 17959876 HFYZZPVYAGYFAH-KRWDZBQOSA-N 398.462 4.217 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(F)cc2)c(Cl)c1 20487682 JBXREBIWIKTMBJ-QGZVFWFLSA-N 379.815 4.452 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1)c1ccc(Cl)cc1 3456168 YHFYSLJNUBKBQR-FQEVSTJZSA-N 396.849 4.459 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CSc1nc(CC(=O)O)cs1 12925393 ZCMCFXQDWUOWRP-UHFFFAOYSA-N 398.937 4.279 0 40 GIAB COc1cc(/C=C/C(=O)N2CCN(C)C[C@H]2c2ccccc2)ccc1OC(C)C 13013076 SODQXTOCIBGQEP-KONDSOJQSA-N 394.515 4.011 0 40 GIAB COc1ccc(CN(C)CC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1F 7984459 RCOYXTTWNSBEKX-MRXNPFEDSA-N 380.463 4.297 0 40 GIAB O=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1c(F)c(F)c(F)c(F)c1F 20143194 GFYRCJKGIYFJFO-UHFFFAOYSA-N 383.272 4.387 0 40 GIAB CC(C)OCCCNc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3 8235695 AFCMOFFUCXGZMK-UHFFFAOYSA-N 388.581 4.393 0 40 GIAB Cc1ccccc1-c1nnn(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1 5326915 XOAOZYJXWPOBOA-UHFFFAOYSA-N 396.665 4.247 0 40 GIAB O=C(Cc1ccccc1F)Nc1nnc(SCc2ccccc2F)s1 5615194 VATUFUABOJDJPY-UHFFFAOYSA-N 377.441 4.290 0 40 GIAB O=C(Cn1cc(Br)ccc1=O)Nc1cccc(Oc2ccccc2)c1 14736282 CARGNJYAIDMSPQ-UHFFFAOYSA-N 399.244 4.042 0 40 GIAB CCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cn1 17081557 IOTAGZNCPQVQLD-UHFFFAOYSA-N 398.513 4.289 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccc(Cl)cc1 4816957 IUMJTQFQVNDWHB-MSOLQXFVSA-N 396.878 4.418 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018991 UPGDGVBIGMFGRS-HIFRSBDPSA-N 384.505 4.015 0 40 GIAB Cc1ccccc1-c1nnc(SCc2cc(=O)oc3c(C)c(O)ccc23)n1C 5858636 QWCRSLBSNKMWRE-UHFFFAOYSA-N 393.468 4.203 0 40 GIAB COc1ccc([C@H](NC(=O)Cc2cccc3ccccc23)c2nccn2C)cc1 8775278 VZCDITKJZLXEMD-QHCPKHFHSA-N 385.467 4.030 0 40 GIAB O=C(COC(=O)CSCc1ccc(Cl)c(Cl)c1)NCc1ccccc1 5958182 DOCJWIKAQVHZEP-UHFFFAOYSA-N 398.311 4.086 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 8489643 VTLWUAIUBXTPLN-RHSMWYFYSA-N 378.925 4.367 0 40 GIAB CC(C)CC[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 8733889 JQBPWLYNQMUYCF-OAHLLOKOSA-N 398.469 4.499 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@H](C)CCN(C)C)cc1 72281870 OWAJWRQPIHJRCL-QGZVFWFLSA-N 393.531 4.233 0 40 GIAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)C(=O)c1ccccc1 9591132 FBBVWYZQQJARPW-APWZRJJASA-N 387.435 4.007 0 40 GIAB Cc1c(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)sc2c1CCCC2 72297884 SCDNGTZIJDTTCX-UHFFFAOYSA-N 384.501 4.031 0 40 GIAB C[C@@H](C(=O)Nc1nc2ccccc2s1)N1CCC(Sc2ccccn2)CC1 72308940 GARFVTABUZVQJM-AWEZNQCLSA-N 398.557 4.275 0 40 GIAB CC1(C)Cc2ccc(Cl)cc2[C@H]1OC(=O)C1CCN(c2cnccn2)CC1 95452198 HZGXBXJTZZZQMN-LJQANCHMSA-N 385.895 4.213 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc2c(c1)N(C)CCN(C)C2 95462423 XLKWFKWGFDFVFG-UHFFFAOYSA-N 386.499 4.191 0 40 GIAB COc1cc(CCC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)on1 79492197 SVAUAIZDSMENJW-LJQANCHMSA-N 389.455 4.045 0 40 GIAB CCOC(=O)C1=CNc2cc(-c3ccc(OC)cc3)nn2[C@H]1c1ccccc1 409026826 ZCQVBYOSKCVWMM-NRFANRHFSA-N 375.428 4.021 0 40 GIAB Cn1ccc2c(NC(=O)N[C@H]3CC=C(c4ccc(F)cc4)CC3)cccc2c1=O 505044802 DPGCYHOINUVSEW-SFHVURJKSA-N 391.446 4.435 0 40 GIAB FC(F)Oc1ccc(CCc2noc(-c3ncccc3Br)n2)cc1 514631312 JZOHMKGBNRHRSN-UHFFFAOYSA-N 396.191 4.281 0 40 GIAB COc1cccc(CCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)c1 72338753 YRQGMTVCORRBPR-UHFFFAOYSA-N 389.484 4.325 0 40 GIAB COc1cccc(-c2nc(C(=O)NCc3cccc(Cl)c3)cs2)c1OC 32753133 JHRGXMQTFPEYMH-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C[C@@H]1C(=O)N(C2CC2)c2nc3ccccc3n21 39964148 CXRSWWRTEFRHTK-GOSISDBHSA-N 394.862 4.077 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219049636 KBLFECIQYTXHNR-MRXNPFEDSA-N 387.439 4.316 0 40 GIAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N2CCCCCC2)nc1 72216682 SIQNRSAYHZIOER-UHFFFAOYSA-N 375.513 4.340 0 40 GIAB Cc1cnn(C)c1C(=O)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1 38506820 DVBMNFYAXJJFEQ-UHFFFAOYSA-N 397.891 4.234 0 40 GIAB CC(C)(C)OC(=O)N1CCN(Cc2cnc3ccccn23)[C@@H](c2ccccc2)C1 35572453 OWMXTPYYDXANRF-HXUWFJFHSA-N 392.503 4.128 0 40 GIAB Cc1cccc(-c2cncc([C@@H]3CCCN(C(=O)c4scnc4C)C3)n2)c1 72359706 FNZGBVCQWUYHOG-QGZVFWFLSA-N 378.501 4.237 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](c3ccccc3)C(=O)N2[C@H]1c1ccccc1 36624798 AKVCMNUBPUVVJS-OALUTQOASA-N 392.480 4.251 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219382910 IXBXIGBLOYUAQP-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB O=C(Cc1coc2ccccc12)N1CCO[C@H](c2cccc(OC(F)F)c2)C1 560612995 JVZYIVTVWVPQLD-IBGZPJMESA-N 387.382 4.177 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2cccc(-c3ccccc3)c2)(C(=O)N(C)C)C1 72391267 UKMQOJSZAPCNSV-DEOSSOPVSA-N 378.516 4.003 0 40 GIAB S=C(NCCCc1ccccc1)Nc1nc(Cl)cc(N2CCCCC2)n1 225966884 GKHWECMCVLZTQT-UHFFFAOYSA-N 389.956 4.040 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 223175989 CUSWVOLNFDPLLK-OAQYLSRUSA-N 396.531 4.096 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccnc1 222819206 BXSIHJWNWWNDQR-RTWAWAEBSA-N 391.544 4.265 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 223004185 OUACCXXWWGTOJW-MRXNPFEDSA-N 385.489 4.231 0 40 GIAB COc1ccc(C)cc1N(C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224622258 BAJNUHGYJITVBN-UHFFFAOYSA-N 390.288 4.144 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223029755 FLRDSSHGEDPCBX-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223057643 LDKLOYJCZUOERO-JOCHJYFZSA-N 380.532 4.055 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 225492263 VFDMYVTYTDMBJW-DENIHFKCSA-N 380.532 4.260 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223102430 IBHCYTFXBWHMKY-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225739100 FIIKWNONSBFRGH-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCOCC)nc2C)CCC[C@H](C)C1 225911316 ZUMMCVKIZARTTB-KKSFZXQISA-N 378.513 4.119 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224743034 XJXWOPKOYCGMJW-IBGZPJMESA-N 398.572 4.421 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225699807 HMYZSKGNRDIYHK-OAQYLSRUSA-N 398.572 4.419 0 40 GIAB Fc1cccc(Nc2ccc3c([C@H]4CCCN4Cc4cccnc4)nnn3c2)c1 96156584 DAHPFGADMSGSAS-HXUWFJFHSA-N 388.450 4.344 0 40 GIAB OC[C@@]1(c2ccccc2)CCCN(Cc2c[nH]nc2-c2cccc(Cl)c2)C1 585080700 NNRHHRNZCKNNEV-JOCHJYFZSA-N 381.907 4.256 0 40 GIAB CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)c2nccc3ccccc23)n1 257200194 ACJAUOVDBWOSRM-HXUWFJFHSA-N 388.515 4.323 0 40 GIAB CO[C@@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 263595076 DEBBTVTZUZYYQY-SKAWRUMTSA-N 388.548 4.462 0 40 GIAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(Oc2cccc(Cl)c2Cl)cc1 607449466 NLUUIJUHEHHZGO-LLVKDONJSA-N 381.259 4.040 0 40 GIAB Cn1ccnc1SCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 90608175 RZEXRFKXWQKHRM-UHFFFAOYSA-N 383.439 4.083 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H](C)C2(c3ccccc3)CCCC2)c1 1634302594 CETUIFFEJQAPRH-INIZCTEOSA-N 378.472 4.147 0 40 GIAB CC(C)c1nc([C@H]2CN(c3nccc4cc(C(F)(F)F)ccc34)CCO2)no1 649324876 LBHHORQTJUMHBS-OAHLLOKOSA-N 392.381 4.338 0 40 GIAB O=C(NCC1CCN(Cc2ccncc2)CC1)N1CCC2(CCCCC2)CC1 661665145 HPANYHIKZRAAON-UHFFFAOYSA-N 384.568 4.050 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)Cc3cccc(C(F)(F)F)c3)nc2C1 59017466 WLQXTNSNYVZOMX-UHFFFAOYSA-N 382.407 4.498 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)c(C)c1 5557762 MQEFCSCUEZKXGQ-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 11116997 ONIOOIFYQOKSMF-PMACEKPBSA-N 397.475 4.342 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccc(Cn4cccn4)cc3)cs2)cc1 12626360 HEJQICYHWQNABU-UHFFFAOYSA-N 388.496 4.293 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 14411034 MCSQSAOZZSYURW-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB CC[C@H](C(=O)Nc1nn2c(-c3cccc(C)c3)nnc2s1)c1ccccc1 15674566 OBPAJFVXOYHHKX-INIZCTEOSA-N 377.473 4.294 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2Cl)cn1 19214925 QBQRFBIMCBQJMK-LJQANCHMSA-N 380.879 4.096 0 40 GIAB CCCn1ncc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)c1C 19525854 OYJWEDWTTRJQGV-UHFFFAOYSA-N 383.492 4.305 0 40 GIAB Cc1nn(CCC(=O)Nc2ccccc2OC[C@H]2CCCCO2)c(C)c1Cl 19578257 ROIXGTYSVNZKMZ-MRXNPFEDSA-N 391.899 4.130 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCc1nc2ccccc2[nH]1 19718008 XPFLWWCDEWLOLO-UHFFFAOYSA-N 391.450 4.135 0 40 GIAB CCSc1ccccc1C(=O)NCc1nn(C2CCCC2)c2c1COCC2 206753381 XPZGJGXGMFUKNA-UHFFFAOYSA-N 385.533 4.113 0 40 GIAB O=C(CN1CCCC[C@H]1c1nnc(-c2ccccc2F)o1)Nc1ccccc1 583621901 NZASNOAEANYYRZ-SFHVURJKSA-N 380.423 4.041 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)s1)OCC(=O)c1c[nH]c2ccccc12 4460492 JDFSLFFRKUQVPY-UHFFFAOYSA-N 375.833 4.272 0 40 GIAB Fc1cccc(N2CCC(N3C[C@H]4CCC[C@H](Cc5cncnc5)[C@H]4C3)CC2)c1 2037845582 CZKPJEAQYBDGBP-YOSAUDMPSA-N 394.538 4.175 0 40 GIAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1 5241864 YNDJMRUJYMGBGT-UHFFFAOYSA-N 394.905 4.304 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1 5299348 ZTJDAFKHOQBKFA-UHFFFAOYSA-N 395.528 4.274 0 40 GIAB CCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(F)cc2)c2ccccc21 6659151 BCDSYKNZXJGBEU-QHCPKHFHSA-N 387.414 4.118 0 40 GIAB O=C(NCC1CCN(CC(F)(F)F)CC1)Nc1ccc(Cl)c(Cl)c1 444052706 ZTSKZVOGEKUTRL-UHFFFAOYSA-N 384.229 4.389 0 40 GIAB FC(F)(F)Oc1ccc(OC2CCN(Cc3cn4ccccc4n3)CC2)cc1 1136879783 UYEZKAOJIQGGOS-UHFFFAOYSA-N 391.393 4.276 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H](Sc1ncnc2nc[nH]c12)c1ccccc1 13572701 FRYPTXPGJHXUPR-MRXNPFEDSA-N 395.875 4.478 0 40 GIAB CCCCOc1ccc(NC(=O)[C@H](CC)Sc2ncnc3nc[nH]c23)cc1 13572695 VMQMCQRSSLQDPG-HNNXBMFYSA-N 385.493 4.041 0 40 GIAB C[C@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc(N2CCCCC2=O)cc1 96191743 FPALEOQAZORQPI-QGZVFWFLSA-N 392.565 4.183 0 40 GIAB CCOC1CCN(C(=O)N[C@@H](C)c2ccc(OCC(C)C)c(OC)c2)CC1 50100602 WXKKUFGGLDCKLP-INIZCTEOSA-N 378.513 4.002 0 40 GIAB O=C(OCCOc1ccc(Cl)cc1Cl)c1nccn1Cc1ccccc1 40138914 FUNSCDDGCDURSN-UHFFFAOYSA-N 391.254 4.474 0 40 GIAB COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(OC)c(OC)c3)sc1CC2 792529 UGRFCHFUIFHXJG-UHFFFAOYSA-N 396.468 4.187 0 40 GIAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(F)cc1 814265 YLEGLLFMOUMQHS-HXUWFJFHSA-N 378.451 4.333 0 40 GIAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccccc1 824813 WWHKPAKQDBMWDQ-FQEVSTJZSA-N 386.476 4.466 0 40 GIAB COc1cccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c1 1100442 RGQCGLDTWSEZAX-UHFFFAOYSA-N 396.497 4.197 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 1106309 ARIGBMMPCZKBJU-UHFFFAOYSA-N 379.272 4.159 0 40 GIAB CC(=O)N1[C@@H](C(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(C(C)C)cc1 2095267 NFPGWCDFFFSLBG-IFMALSPDSA-N 376.456 4.239 0 40 GIAB biogenic COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccccc3Cl)cc12 2201753 LDKNOTZQQUJGBT-UHFFFAOYSA-N 388.803 4.417 0 40 GIAB biogenic CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)N2C(=O)CCSC2=N1 2484762 KVTIQCRRMZUTPS-KRWDZBQOSA-N 392.908 4.189 0 40 GIAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)NCCCc1ccccc1 2636693 FWYZGJJETKCPGQ-UHFFFAOYSA-N 389.451 4.385 0 40 GIAB COc1ccc(COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1F 2662004 ZOERWDVMMCXLHJ-UHFFFAOYSA-N 394.398 4.188 0 40 GIAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N21 2801606 LOXDNFDQUOVHBE-GTNSWQLSSA-N 381.888 4.441 0 40 GIAB CS(=O)(=O)c1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1 4137681 DSZHYSOULKRYKF-UHFFFAOYSA-N 379.463 4.192 0 40 GIAB CCN1C(=O)S/C(=C/c2cccn2-c2cccc(Br)c2)C1=O 4514419 FSOPSNPMRKSHOI-GXDHUFHOSA-N 377.263 4.296 0 40 GIAB CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1 4600142 VGNAYAJWCDCBSH-VBNZEHGJSA-N 380.282 4.312 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)c1 4888645 SOFHVUPSXMCHSC-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB CCC(=O)Nc1ccc(NC(=O)COc2ccc(Br)cc2)cc1C 4954355 ZCDUHHYASYOSLD-UHFFFAOYSA-N 391.265 4.124 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCN(c2nc3c(F)cccc3s2)CC1 5181997 BWPWVKHNFVDBHS-UHFFFAOYSA-N 381.885 4.113 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O 5183312 SPQDRLBYUNFIDU-AWEZNQCLSA-N 390.468 4.028 0 40 GIAB Cc1occc1-c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1C 5317284 JXEOOLJRGNYEFS-UHFFFAOYSA-N 377.853 4.100 0 40 GIAB CCOc1ccc(-n2c(-c3ccccc3)cnc2S[C@@H]2CCOC2=O)cc1 5969808 PRRLEWIIAWYYTK-LJQANCHMSA-N 380.469 4.346 0 40 GIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(Cc1ccco1)C1=CCCCC1 6113031 MBBYUHAFCZKGJV-UHFFFAOYSA-N 397.862 4.130 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2cccc(O)c2)cc1 6679054 ZWNJSFAIHDFWSJ-IFXJQAMLSA-N 379.485 4.358 0 40 GIAB Cc1ccc(OCc2n[nH]c(SCc3nnc(-c4ccccc4)o3)n2)cc1 6711173 GFILDHTZICEMAC-UHFFFAOYSA-N 379.445 4.034 0 40 GIAB CCCCn1nnnc1NCc1cccc(OCC)c1OCc1ccccc1 7262210 TYTWECUJWPGCGD-UHFFFAOYSA-N 381.480 4.063 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cnn(Cc2ccccc2)c1 8192738 MBACVAFNVNBJDY-UHFFFAOYSA-N 375.428 4.225 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Oc2c1c(C)nn2-c1ccccc1 8559691 RSVMKMPXQPAXLN-INIZCTEOSA-N 395.846 4.174 0 40 GIAB COc1ccccc1NC(=O)CSCc1cc(=O)c2c(C)cc(C)cc2[nH]1 8617298 UTUUMEGLNFUYDO-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB CCOc1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC 8715870 RFEHMQYNGGAOGV-UHFFFAOYSA-N 396.468 4.019 0 40 GIAB CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 8722863 VHXZJRMFNMKMSF-LLVKDONJSA-N 381.259 4.149 0 40 GIAB CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2Oc2ccccc21 8961042 BTFVLZXIWQTFRH-UHFFFAOYSA-N 398.415 4.009 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1C 8961207 HLWZVROWAVIAJV-UHFFFAOYSA-N 394.452 4.462 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)c1 8987098 YWQFIYPUMLWWAU-SFHVURJKSA-N 396.512 4.102 0 40 GIAB Cc1ccccc1N1C(=O)N=C(O)[C@@]2(Cc3c(ccc4ccccc34)N(C)C2)C1=O 8995742 MCESTUVAFVJMEG-DEOSSOPVSA-N 399.450 4.250 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NC[C@H]1CCCO1 9477151 OSEHOQHHRZWLFA-DOTOQJQBSA-N 393.512 4.073 0 40 GIAB C[C@@H](Sc1nc(Cc2cccs2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 11601272 APQZGRUEQIQRJZ-SECBINFHSA-N 396.900 4.369 0 40 GIAB COc1cc(OC)c(NC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1Cl 11604167 SDMKIJFYSPDAJH-UHFFFAOYSA-N 379.888 4.008 0 40 GIAB COc1ccc(NC(=O)C2CCN(c3cnc4ccccc4n3)CC2)cc1Cl 12414739 XOBSWAICVBPXKI-UHFFFAOYSA-N 396.878 4.147 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3ccccc3F)CC2)c(OC)c1 12929124 QERIBRILYVXWQA-CMDGGOBGSA-N 397.446 4.181 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12972015 PQVIMKBPIQNZBP-GFCCVEGCSA-N 398.406 4.138 0 40 GIAB CCN(CC(=O)NC(C)C)C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 14868514 YDQZGKWBZXADDN-UHFFFAOYSA-N 393.462 4.028 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(OCc2ccccc2Cl)cc1 16449894 OFYYPUXUJXJWOP-ILWKUFEGSA-N 379.843 4.231 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2cc(O)nc3nc(-c4ccccc4)nn23)cc1 18204131 MOGKSIVRIYEXSX-UHFFFAOYSA-N 387.443 4.047 0 40 GIAB COc1ccc([C@@H]2CN(Cc3ccccc3)[C@H]3CCN(C(=O)C(C)C)C[C@H]32)cc1 19085894 AACALHQTGHXLBE-HJOGWXRNSA-N 392.543 4.168 0 40 GIAB CCc1nc2ccccc2n1[C@H](C)C(=O)NCCc1nc(C(C)(C)C)cs1 19718495 LMZNXDHQCJPGGZ-CQSZACIVSA-N 384.549 4.273 0 40 GIAB O=C(Cn1ccc2cc(Br)ccc21)N1CCO[C@H](c2ccccc2)C1 20726744 BAWFNSHPAXIAMK-IBGZPJMESA-N 399.288 4.004 0 40 GIAB Cc1cc(-c2cc(C(=O)Nc3nncs3)c3cnn(C(C)C)c3n2)c(C)s1 21215884 XCZJCYSMPJJAGK-UHFFFAOYSA-N 398.517 4.461 0 40 GIAB C[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc(Cl)cn1 21681875 SBQSXEBBBXPYPV-SNVBAGLBSA-N 397.957 4.450 0 40 GIAB C[C@@H]1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)c2ccccc2)C1=O 22190944 LIRCHYMZTNKYGR-SFHVURJKSA-N 386.451 4.034 0 40 GIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1 22273950 QWXHAFIWKUIVHC-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCCCc1nnc(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)s1 22742590 IUIUFHRMUKJBLJ-UHFFFAOYSA-N 376.482 4.480 0 40 GIAB COCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1 23053335 HCZHXNVLFLABTD-UHFFFAOYSA-N 398.328 4.356 0 40 GIAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)C1CCCCC1 23566269 TZDSEPSVBLLMAD-CYBMUJFWSA-N 378.929 4.192 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cc(F)ccc1F)O[C@@H](C)C2 24985822 QQHKAHSIMUNCFI-RYUDHWBXSA-N 376.403 4.126 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1nc(-c2ccccc2)oc1C)c1ccccc1 29165713 SDRPDQMCGPADSM-FQEVSTJZSA-N 377.488 4.463 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(Cl)c2c(c1)OCO2 30011478 ODBMWWCOOMWCLG-UHFFFAOYSA-N 383.835 4.397 0 40 GIAB O=S(=O)(/C=C/c1ccc(Cl)cc1)Nc1cccc(Oc2ncccn2)c1 32091251 QVZZLEAZAWRZRB-FMIVXFBMSA-N 387.848 4.335 0 40 GIAB COC(=O)c1ccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)cc1 32838819 ZRXUCBHYXJSLIH-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB Cc1ccnc2nc(C(=O)OCc3csc(-c4ccc(C(C)C)cc4)n3)nn12 32876737 PNSMXQQIWBINHV-UHFFFAOYSA-N 393.472 4.037 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(N4CCCN(C(=O)C5CCCC5)CC4)c23)C1 32912492 UOWGNUKOFGOTPI-OAHLLOKOSA-N 398.576 4.045 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(C)cc1)CCCC3 35079607 QTVIWMLMXFVZIY-LJQANCHMSA-N 377.488 4.246 0 40 GIAB Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)NC2CCCCC2)cc1 36293445 BSLQUWFBSUWKQL-UHFFFAOYSA-N 385.533 4.018 0 40 GIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3[C@H](C)CCC[C@H]3C)cn(C3CC3)c12 36576367 GUEJIYSJWURIGE-VXGBXAGGSA-N 390.430 4.026 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC1CCCC1 36832078 JDEDOWZVZYUOFB-QGZVFWFLSA-N 385.335 4.444 0 40 GIAB Cc1cccc(C(=O)OCC(=O)c2cc(C)n(CCc3cccs3)c2C)n1 40051783 PYMOXIIIGYFHJF-UHFFFAOYSA-N 382.485 4.152 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1ccc(C(F)(F)F)cc1 40119941 MXKQRNQCXOWTQM-UHFFFAOYSA-N 384.329 4.075 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2[nH]c3ccccc3c2Cl)CC1 40143137 YOYOAXWMAVODFV-UHFFFAOYSA-N 383.879 4.182 0 40 GIAB CCCCCn1ccc2c(cnc3c(-c4ccccc4)c(COC)nn32)c1=O 40396370 MFYYVNKGZMIBQR-UHFFFAOYSA-N 376.460 4.048 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(C)c(Cl)c2)c(OC)c1OC 44252138 WHBSZYMJFYATPD-UHFFFAOYSA-N 380.897 4.161 0 40 GIAB CN1CC[C@H](C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)CC1=O 44340814 VPGOSDSEADYVQQ-KRWDZBQOSA-N 391.496 4.284 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 44851447 FRNXGSWZRQKKPG-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)NCc2ccoc2)cc1Cl 47813391 KDWDVMAFIBZCJP-CYBMUJFWSA-N 375.856 4.269 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)CCOc3ccccc3F)cc2)CC1 48302387 WCXJMIGTEANOMJ-UHFFFAOYSA-N 384.495 4.143 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 48368305 RQNLWPWIEMRGQI-MRXNPFEDSA-N 392.430 4.162 0 40 GIAB Cc1nc2cc(C(=O)Nc3ccnc(Sc4ccccn4)c3)ccc2n1C 71855230 HKCDGTZHNJGICS-UHFFFAOYSA-N 375.457 4.075 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)COCC1CC1)C(F)(F)F 72307900 FBDIJJQCHZIOSL-GOSISDBHSA-N 382.382 4.062 0 40 GIAB O=C(c1ccccc1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371225 JRUGVNQKBHURDO-KRWDZBQOSA-N 395.890 4.314 0 40 GIAB O=C([C@H]1C[C@@H]1c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 95469942 QVUNJUAAHQAZOE-MOPGFXCFSA-N 388.433 4.153 0 40 GIAB COCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 100633381 QKQXPSNMZNSRTM-IUCIOQMXSA-N 376.500 4.359 0 40 GIAB O=C(O)c1ccc(Cl)c(N/C=C\c2nnnn2-c2ccc3ccccc3c2)c1 101000922 AETCMRUVCZHSOR-KTKRTIGZSA-N 391.818 4.250 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1cccc(OC)c1OC)C1=C(O)CCCC1=N2 102673222 GHUWNBFDSLPIAF-INIZCTEOSA-N 386.477 4.079 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c12 103471996 IBDNXGLAJIODLW-OEAJRASXSA-N 378.476 4.091 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)N(C)C)nc3C)n2)cc1C 103730220 OBXFDNMVOWSJJI-UHFFFAOYSA-N 394.500 4.084 0 40 GIAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)cc1 222842115 QJSXPTDMDKODRC-RTWAWAEBSA-N 392.528 4.262 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSCc3ccccc3C)s2)cc1 222855102 DRVHNQHRGREGPY-UHFFFAOYSA-N 385.514 4.394 0 40 GIAB CCCCNc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(Cl)cc1 223413836 ZUUBVQRZTAZZFA-UHFFFAOYSA-N 396.896 4.139 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1C 223823110 MIARRGQOQNSGHQ-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224727605 XJKCTYXNTNBHSV-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COCC(C)C 224740762 UZTUIIWMGGBVAB-UHFFFAOYSA-N 396.531 4.220 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224884572 PRFDKXBRTYUCEB-RBUKOAKNSA-N 398.919 4.439 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225005050 VRQHGUXOYKVZCO-HSZRJFAPSA-N 390.483 4.473 0 40 GIAB COc1ccc(CNC(=S)Nc2nc(C)cc(Nc3ccc(F)cc3)n2)cc1 225204006 RFECTTOMCCFSLB-UHFFFAOYSA-N 397.479 4.163 0 40 GIAB S=C(NCCSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 225302276 XIVFWKXJKGFLLQ-UHFFFAOYSA-N 380.922 4.289 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1 225464732 VFGLCUDHYUEQKI-LLVKDONJSA-N 378.881 4.183 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCCN(CC)CC)cc1)C1CC1 225672520 WXXRSSPGUHRKQX-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccccc3)cc2)cc1 225983672 VFFMCPRPTGRVJG-UHFFFAOYSA-N 394.496 4.001 0 40 GIAB NC(=O)CCc1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 226342123 QFJPQEGMXVWCJZ-UHFFFAOYSA-N 386.648 4.239 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NC[C@H]1CCCN2CCCC[C@@H]12 229703885 YLTOHZVDYJFKAP-QAPCUYQASA-N 387.524 4.252 0 40 GIAB C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1nccs1 231230907 UQDJWPHLECRLLQ-ZDUSSCGKSA-N 394.452 4.372 0 40 GIAB Cn1cc(-c2cncc(CNC(=O)C3c4ccccc4Oc4ccccc43)c2)cn1 390832250 YEXLNDOGURZRFJ-UHFFFAOYSA-N 396.450 4.036 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)c1 409333076 IHGLWKBQQUYUOO-LICLKQGHSA-N 384.432 4.118 0 40 GIAB O=C(C1CCC(OC[C@@H]2CCCO2)CC1)N1CCC(c2ccccc2F)CC1 550923772 ZHDANNDSLSNDTQ-MHJFOBGBSA-N 389.511 4.286 0 40 GIAB Fc1ccc([C@@H](Cn2cnc3ccccc32)N[C@H]2CCCn3ccnc32)cc1 655707940 BHGOTOAXWBHYJF-VQTJNVASSA-N 375.451 4.238 0 40 GIAB COc1ccc(OC)c(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)c1 11620663 HLQARJAPQPUKTJ-UHFFFAOYSA-N 389.883 4.008 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccnc2)c(C)c1 20898615 DMAPPTZZWPCROM-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3cccc(F)c3)N2C1=O 2487231 YNSPCVUYPPGNMV-DOTOQJQBSA-N 390.480 4.064 0 40 GIAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc(Cl)cc1 2909775 ALZXLUKRCPCYAN-UHFFFAOYSA-N 395.871 4.417 0 40 GIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1 6681396 WDFQOFDTPSSESE-AWEZNQCLSA-N 398.509 4.140 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1 6825438 FPAJPGGCNYCMTJ-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CSc1cccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)c1 7767560 DVLVYMPFUUVQIM-LBPRGKRZSA-N 383.498 4.010 0 40 GIAB Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](C)c4cccnc4)cc3)cn2c1 32903876 GGBFWMVWHOCPIL-KRWDZBQOSA-N 386.455 4.108 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 8372208 QXZGBISMDJPIAE-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB COc1ccc([C@@H](C)NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 9062667 PZFNSNXGVVEUCQ-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1 797005 DCOMCAKOYPLRQV-UHFFFAOYSA-N 394.456 4.219 0 40 GIAB COC(=O)c1cc(-c2ccco2)nc2c1c(C1CC1)nn2-c1ccc(F)cc1 12397235 DDOYMACXNDYVDA-UHFFFAOYSA-N 377.375 4.484 0 40 GIAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Br)c1 819150 WLXYMYZHWUVNMA-UHFFFAOYSA-N 386.249 4.190 0 40 GIAB C[C@]12C(=O)N(Cc3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 828214 GPLJXHWPKSSUNY-KCRWFKQWSA-N 379.459 4.469 0 40 GIAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1Br 943422 RQUYOPPXBSZIGW-UHFFFAOYSA-N 385.213 4.263 0 40 GIAB C[C@H](NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)[C@@H]1C[C@H]2CC[C@H]1C2 104655809 RIMVMWSETWJLCJ-KRONUBCYSA-N 378.925 4.084 0 40 GIAB O=C(Nc1ccc(N2CCCC2)nc1)c1c[nH]c2ccc(Br)cc12 24292693 HMQQDRNWEGMIKW-UHFFFAOYSA-N 385.265 4.178 0 40 GIAB C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1 3117756 KBCZXUUQDKTPGE-VQIMIIECSA-N 384.476 4.124 0 40 GIAB O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1snnc1-c1ccccc1 3118870 ZDZCUSBALLGEQW-UHFFFAOYSA-N 384.404 4.198 0 40 GIAB CC(C)[C@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1ccc(F)cc1 24776377 KZIYGWNUYLXKPB-PMACEKPBSA-N 384.451 4.070 0 40 GIAB CC(C)(C)NC(=O)CC1(C(=O)N2CCC(Cc3ccccc3)CC2)CCCC1 29107851 HWTXFZHJPOSKJN-UHFFFAOYSA-N 384.564 4.333 0 40 GIAB CSc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N23)cc1 1443756 CIXNZCYICOICMV-RDJZCZTQSA-N 390.530 4.295 0 40 GIAB CC(C)c1noc2ncc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc12 25846018 AGHGPLBCWYWNSE-UHFFFAOYSA-N 389.459 4.242 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cc(Cl)ccc2OC)C2CC2)c1 26029102 WINCCWZCRSJBPU-UHFFFAOYSA-N 375.852 4.171 0 40 GIAB CCCCN(C)c1ccc(C(=O)N[C@H](CC(=O)OC)c2ccc(F)cc2)cc1 58155403 NNFMWMNCOUOVJT-HXUWFJFHSA-N 386.467 4.096 0 40 GIAB O=c1c2cc(-c3ccccc3)sc2nnn1Cc1cccc(Br)c1 1785069 WGYCMKMBYHYSEF-UHFFFAOYSA-N 398.285 4.331 0 40 GIAB CCn1cc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c(=O)c2cc(C)ccc21 57354782 VFRLXLHMDSSCGC-UHFFFAOYSA-N 391.427 4.064 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)NCc1ccccc1Cn1cccn1 27254683 LSSJBZJFJFQKRF-UHFFFAOYSA-N 385.467 4.025 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27582920 CUKYWQWEDBJTFN-QFIPXVFZSA-N 382.504 4.051 0 40 GIAB biogenic C[C@H](CNC(=O)c1cc(-c2ccccc2)[nH]n1)c1nc2ccccc2n1C(F)F 10640589 MBMMVLCJVHQWOO-CYBMUJFWSA-N 395.413 4.355 0 40 GIAB O[C@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc(NC2CC2)s1 10665834 BVINTYZDNSCKGC-QGZVFWFLSA-N 399.541 4.311 0 40 GIAB CCCCn1nc(NC(=O)c2cc(C3CC3)nc3c2cnn3CCC)cc1C 36616541 QCXOWAFKXHDYNQ-UHFFFAOYSA-N 380.496 4.276 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCCc1cccs1 12760500 QCMFIICGLLBIMF-UHFFFAOYSA-N 376.478 4.204 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 12787179 XZYPYDSOTZTUHC-LKQLOZHYSA-N 397.471 4.098 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc2ccccc2n1C(F)F 48312952 ZSBCEBDDDICZNO-LLVKDONJSA-N 379.436 4.328 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccccc1Br 28189122 XRQOXTPBIQFLHA-UHFFFAOYSA-N 392.278 4.223 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12805898 RLODBYXRKBOUDU-HZPDHXFCSA-N 385.895 4.018 0 40 GIAB Cc1ccc(-c2cnnn2-c2ccc(C(=O)Nc3ncc(C)s3)cc2)cc1 12893937 KWPSSRRATLZNGP-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB C[C@H](NC(=O)CSc1nncc2ccccc12)c1ccc2c(c1)CCCC2 12903557 OLBRJNBUHSZNDH-HNNXBMFYSA-N 377.513 4.478 0 40 GIAB CCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC 4185789 UEQADAAKHYEIGM-UHFFFAOYSA-N 392.540 4.197 0 40 GIAB CN(Cc1cc(=O)[nH]c2ccccc12)C(=S)Nc1ccc(C(F)(F)F)cc1 13683320 WGQULNYMIMJMGX-UHFFFAOYSA-N 391.418 4.376 0 40 GIAB CC(=O)N(c1nc(CSc2nncn2C)cs1)c1c(C)cc(C)cc1C 6063257 JYYBQAIKFWGFJV-UHFFFAOYSA-N 387.534 4.174 0 40 GIAB Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(CCc2ccc(F)cc2)c1C 5196599 QKPHKQZAGUAPNC-UHFFFAOYSA-N 398.434 4.131 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc2c(C)c(-c3ccc(OC)cc3)c(=O)oc2c1 4340346 GLOGGCCWLPDZBQ-AWEZNQCLSA-N 382.412 4.107 0 40 GIAB biogenic Cc1nc(CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cs1 5280651 KVBGOAVVBPGBBF-LLVKDONJSA-N 377.514 4.086 0 40 GIAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1ccccc1F 4495119 LBQCVQSVPHHZFD-UHFFFAOYSA-N 383.400 4.242 0 40 GIAB CCCCOc1ccc(C2=N/C(=C\c3cccc(OC)c3OC)C(=O)O2)cc1 4472118 MRZIBHMAMVAGMX-JXAWBTAJSA-N 381.428 4.227 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)cc2NC1=O 8713722 RBNOQNBUDCKQRH-NEPJUHHUSA-N 394.452 4.029 0 40 GIAB COc1ccc(-c2nnc(COc3ccc(Br)cc3F)o2)cc1 14318026 CGAHOMYJOIYFDF-UHFFFAOYSA-N 379.185 4.226 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3cccc(OC)c3)=NN12 5500172 WUYTUXQHKHIYLL-JOCHJYFZSA-N 391.515 4.359 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1 4786585 KGHQVTUQBHXEIE-UHFFFAOYSA-N 391.377 4.283 0 40 GIAB CCc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1 4952729 SPTHRLVMTDOSHY-UHFFFAOYSA-N 395.513 4.373 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1Cl 6902306 UPLMCHMWDRIDHN-UHFFFAOYSA-N 387.650 4.075 0 40 GIAB CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1 7719244 PSLBHARZHXDQPS-GAJHUEQPSA-N 395.547 4.485 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CCCn1sc2ccccc2c1=O 9289850 JNALPXJGLXJYEA-UHFFFAOYSA-N 376.865 4.144 0 40 GIAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Cl)ccn3)n2)cc1 7990097 OORXYLKAFJKHFN-UHFFFAOYSA-N 386.864 4.459 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1Br)C(=O)NCC(F)(F)F 7986482 MQYUIWMRSXLPLN-VIFPVBQESA-N 376.172 4.048 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)c(C)s2)cc1 19796599 DOUGBVQFBKCKGZ-LBPRGKRZSA-N 393.468 4.399 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1cccc2ccccc12 9387600 VUQYGNHQUZNYRG-UHFFFAOYSA-N 377.425 4.323 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCC(C(=O)N2CCCCCC2)CC1 9460384 PDJLLRXCKAZTGG-UHFFFAOYSA-N 397.544 4.065 0 40 GIAB CCCCOc1ccc2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 96345718 JJXWTAYGFFGKEK-NRFANRHFSA-N 375.465 4.210 0 40 GIAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(OC(C)C)cc3)nn12 408571730 DQDYQYXIQMARHJ-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Cl 409143040 YRBLLZJXXSXCAC-XYOKQWHBSA-N 376.261 4.075 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3ccccc3OC(F)F)cc2F)n1 95364839 ILHWFCCKAIHDOP-UHFFFAOYSA-N 375.350 4.482 0 40 GIAB CCN(c1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1)C(C)C 84779606 QKPPAFFEOIGFBS-JOCHJYFZSA-N 395.528 4.489 0 40 GIAB CCCN(C(=O)c1ccc2nnc(C(F)F)n2c1)[C@H]1CCc2ccccc2C1 79106783 JQGWJTALUINIRM-KRWDZBQOSA-N 384.430 4.077 0 40 GIAB Cc1ccc(S(=O)(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 9909308 SGQOKPILHHMGCT-UHFFFAOYSA-N 384.482 4.343 0 40 GIAB O=C1CCC(=O)N1c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 408721615 JZCPEMFFKGGAGM-UHFFFAOYSA-N 382.504 4.448 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(CC)cc2)cc1 409102474 AEFUNYXONCIEOH-UHFFFAOYSA-N 396.516 4.268 0 40 GIAB O=C(Nc1nc2c(s1)CCCCC2)c1cc(O)c(OCc2ccccc2)cn1 61718872 XVHAZOMQLRKKEE-UHFFFAOYSA-N 395.484 4.344 0 40 GIAB COc1ccc(-c2cc(NC(=O)/C=C/c3ccnn3C)ccc2OC(F)F)cc1 36392954 IQWBPZGCYQHBDJ-UXBLZVDNSA-N 399.397 4.349 0 40 GIAB CCCn1nnc(NCc2ccc(-c3ccc(Br)cc3Cl)o2)n1 32617053 IZZPAUKTRIKDID-UHFFFAOYSA-N 396.676 4.371 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 219380471 FELYAXCDGFWDPA-SFHVURJKSA-N 379.460 4.136 0 40 GIAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1 39743886 ZDHMJRVGKUSOKR-UHFFFAOYSA-N 394.431 4.126 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCCCC2 71327978 KIUVNXLXTZHOOJ-UHFFFAOYSA-N 389.499 4.234 0 40 GIAB Cc1noc(C)c1/C=C1/SCCN1C(=O)c1ccc(Br)cc1 225247399 MAQZSZSTDPCOFE-OQLLNIDSSA-N 379.279 4.242 0 40 GIAB COc1cc(C(=O)NCc2cccc(COC(C)C)c2)cc(Cl)c1OC 40122270 HRRPKXYRJINKFA-UHFFFAOYSA-N 377.868 4.212 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225650503 NNCSGOJPVSIHBG-SVMVAKDDSA-N 376.541 4.187 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223014989 LASUDGQISJWLLW-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1C 224131970 XYAIWHULBYFTTR-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccsc2)Cc2ccco2)cc1Cl 42382090 FSMJEUPCYKNRGT-UHFFFAOYSA-N 397.905 4.394 0 40 GIAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C 224556320 HNGZBICSOCSYRY-WOJBJXKFSA-N 378.501 4.212 0 40 GIAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1Cl 40114229 UVJIZRKQLVMADL-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1C 136533335 DCFQJGLOAVQFMZ-PMACEKPBSA-N 376.456 4.235 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3cccc4c3CCCC4)s2)cc1 223526154 VZJFSRRHCTVDBT-UHFFFAOYSA-N 395.484 4.110 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)c(C)c2)sc2c1CCCC2 225603262 QLEGZZGVYOQMAP-UHFFFAOYSA-N 397.493 4.052 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)NCc1nc(-c2ccccc2)no1 95482237 VLEVYFMPCXQBJA-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB CCN(Cc1ccccc1)c1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O 256048411 SUFVPJORQRAOBD-UHFFFAOYSA-N 390.365 4.011 0 40 GIAB Cc1nc(O)cc([C@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257313740 UTXQPQPYTAKEBQ-OAQYLSRUSA-N 389.455 4.193 0 40 GIAB C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CCCC1 5102512 YHRGPXUPJSKRSJ-MRXNPFEDSA-N 384.549 4.418 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc(C)c(-c4ccncn4)s3)CC2)cs1 19571684 DRRSUEKXDQEMHL-UHFFFAOYSA-N 384.530 4.298 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCC2)C1 19579752 AKXSSEAFUBJDPX-RUZDIDTESA-N 390.527 4.003 0 40 GIAB C[C@@H](C(=O)Nc1ccc2ncn(C)c2c1)n1c(C(F)(F)F)nc2ccccc21 19718364 JREXVAVALCTAKL-NSHDSACASA-N 387.365 4.142 0 40 GIAB O=C(O)/C=C/c1ccc(Br)c(NC(=S)NCc2ccccc2)c1 226345771 LVHMIAIMHOSGNG-VQHVLOKHSA-N 391.290 4.034 0 40 GIAB O=C(/C=C/c1nc2ccccc2s1)Nc1nnc(Cc2ccccc2)s1 5549420 ZVLBNCTWQVJIIJ-ZHACJKMWSA-N 378.482 4.391 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCCCO2 14636106 RBDRQQORRZVDAO-HSZRJFAPSA-N 378.472 4.385 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)OCc1c(F)c(F)c(F)c(F)c1F 26672549 ZAIFIWRVKYUMDG-UHFFFAOYSA-N 398.287 4.108 0 40 GIAB CO[C@H](CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 38795806 FDXXXOGKSMENLY-HXUWFJFHSA-N 386.423 4.016 0 40 GIAB CCc1nn2c(=O)cc(CNc3ccc(-c4ccccc4)cc3C)nc2s1 40083277 JHDPZXWVQAJVBO-UHFFFAOYSA-N 376.485 4.301 0 40 GIAB Cc1cc(NC(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)on1 1050068 BKXUEVFVGUBFOJ-UHFFFAOYSA-N 383.355 4.036 0 40 GIAB CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1 4275247 XSUNHXBHUIAZQE-UHFFFAOYSA-N 397.525 4.278 0 40 GIAB CCCn1cc(C(=O)NC2CCCCCC2)c2nn(-c3ccccc3)c(=O)c-2c1 9661506 PEBMXIXKYFVCBW-UHFFFAOYSA-N 392.503 4.001 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)c1c(F)cccc1F 13667229 PTLYWGHPPHQUCV-UHFFFAOYSA-N 386.177 4.091 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1775974362 ZCWXIZSRKQLGCV-KBPBESRZSA-N 380.275 4.207 0 40 GIAB C[C@@](O)(CNC(=O)C1c2ccccc2Oc2ccccc21)Cc1ccsc1 618255615 UIQYNPZNBIDPHG-QFIPXVFZSA-N 379.481 4.096 0 40 GIAB Cc1nc(-c2cccs2)c(CC(=O)N2CCN(c3ccccc3)CC2)s1 15840098 AHFYDDKIFGDSQP-UHFFFAOYSA-N 383.542 4.071 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)OC 15969420 BCURWLYMRHBTNQ-SCLBCKFNSA-N 381.432 4.204 0 40 GIAB biogenic C[C@@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)C[C@@H](C)O1 40073320 BSEGAPLBAYNURY-CHWSQXEVSA-N 393.409 4.018 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCCNS(=O)(=O)c2cccc(Cl)c2Cl)C1 40157102 QADIBGOPSADQQB-ZIAGYGMSSA-N 393.380 4.030 0 40 GIAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CC(=O)N(C2CC2)C1 30885879 AVKVYTFJDVIEPC-ZWGBCBFGSA-N 378.516 4.104 0 40 GIAB COc1ccccc1Cn1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21 11667445 KJYNRQOVFJRRIS-OAHLLOKOSA-N 375.428 4.177 0 40 GIAB O=C(CN1CCCC1)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)cc1Cl 11692720 ALLXGJYBKHGOHU-QGZVFWFLSA-N 392.286 4.360 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1 29330600 YKUACMAGCASNRA-UHFFFAOYSA-N 390.468 4.149 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 7903953 FRMIUIRTHYGWOJ-SCLBCKFNSA-N 382.533 4.165 0 40 GIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)o1 4004198 XYRDNQOCDBOFKP-UHFFFAOYSA-N 383.205 4.004 0 40 GIAB COCCN(C(=O)/C=C/c1ccccc1)c1nnc(-c2ccc(F)cc2)s1 4880349 WLRPTTDFBUWKQZ-KPKJPENVSA-N 383.448 4.037 0 40 GIAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)ccc1OCC(C)C 7248927 DWOFJQIGBCFSIR-INIZCTEOSA-N 385.460 4.304 0 40 GIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCc2ccccc21 46462588 CBQFHPJPYYFLKE-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB CCCCc1ccc(CC(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)cc1 12075829 YAYFAPDOONVKRA-UHFFFAOYSA-N 380.488 4.346 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1C 59227375 TWLBMGMPFVNPCI-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB CCCSc1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2OC)C3)cn1 100765662 XANIGEJOFZQHIO-QZTJIDSGSA-N 399.560 4.002 0 40 GIAB Cc1c(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2oc1=O 8994363 BDWQVRYIEHODDE-UHFFFAOYSA-N 380.425 4.037 0 40 GIAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 996020 SNLXENBVQWGPRK-NSHDSACASA-N 377.893 4.494 0 40 GIAB CCOC(=O)c1nnn2c1nc(SCc1ccccc1Cl)c1ccccc12 1035666 WPYADATZIZTNNR-UHFFFAOYSA-N 398.875 4.400 0 40 GIAB Cc1ccc(-c2oc(/C=C/C(N)=O)cc2Br)c(Br)c1 57353796 DXBQJIBMBXBMNM-HWKANZROSA-N 385.055 4.279 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nncn2-c2ccccc2C)c1C 12557952 ACISOCQRKVISJK-HNNXBMFYSA-N 382.489 4.087 0 40 GIAB COc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@H](C)C3)c2nccn2C)c1 12507388 LIYWJNHMVMDBCL-XOBRGWDASA-N 395.528 4.134 0 40 GIAB Cc1cc(I)ccc1NC(=S)NCCc1ccccc1 3231696 AYYMHAAOOPKJSF-UHFFFAOYSA-N 396.297 4.129 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1 3271865 QPBWYSPIQYJUDC-UHFFFAOYSA-N 394.566 4.418 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(N2CCCC2=O)c1 8031762 NWBNLXBJGWKMAH-UHFFFAOYSA-N 376.378 4.104 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1 29738133 WHHINEZOGXMHAY-UHFFFAOYSA-N 376.909 4.350 0 40 GIAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccccc1 3372201 LWRVPLVNFMWCJA-HNNXBMFYSA-N 390.464 4.401 0 40 GIAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCCC1=CCCCC1 3318163 RRSZUEKYBXZSGC-UHFFFAOYSA-N 391.467 4.081 0 40 GIAB CCOc1ccc([C@@H]2C[C@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1 2395994 NYEOYMYOFJILAF-JKSUJKDBSA-N 387.846 4.198 0 40 GIAB COc1cc(OC)c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1Cl 12774618 DYQXHLQCTXAFIA-OAHLLOKOSA-N 391.851 4.167 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccccn3)CC2)oc2c(Cl)cccc12 48355450 IWUHVMDLPSAYRF-UHFFFAOYSA-N 383.879 4.184 0 40 GIAB CC(C)c1nc2sc3c(NC[C@@H](C)O)ncnc3c2c2c1COC(C)(C)C2 2416646 LBLIOCVHRSZOPW-LLVKDONJSA-N 386.521 4.007 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 28910641 SKTHHWDGCGFVDY-ZDUSSCGKSA-N 391.393 4.271 0 40 GIAB O=C1O[C@H](C(=O)N(CCc2ccccc2)Cc2ccccc2)Cc2ccccc21 36773636 UTIOSIANJGPRPQ-QHCPKHFHSA-N 385.463 4.040 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2cccs2)C1 12850718 LZVQTVWKMCVBBF-LBPRGKRZSA-N 398.406 4.138 0 40 GIAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(N)=O 3489605 VSVHDHDKFNLBJR-NSHDSACASA-N 379.407 4.069 0 40 GIAB COc1cc2ccccc2cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 3456008 PCRDWTAHAMCDPZ-UHFFFAOYSA-N 380.875 4.464 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3OC)n2)c1 3412443 UJVPTQPWIXKLRQ-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB O=C(c1ccc2cc[nH]c2c1)N1CCO[C@@H](c2ccc(Br)cc2)C1 62512728 MJJBKXZXIVHFGS-GOSISDBHSA-N 385.261 4.144 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C)cc3)o2)c1 48513675 KHGIOYBTXNIZPP-CYBMUJFWSA-N 396.472 4.123 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)s1 8215515 WQNSAGHXYKFOKQ-JOCHJYFZSA-N 395.455 4.203 0 40 GIAB O=C(CSc1nnnn1Cc1cccs1)c1ccc(-c2ccccc2)cc1 8339840 SSCCZTJKVYXQGJ-UHFFFAOYSA-N 392.509 4.425 0 40 GIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(N)=O 5013598 NBBKAHZABPSEOQ-BSHRGCEOSA-N 392.480 4.204 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](N5CC5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118924043 LEWNLHKUUYCCDG-DMRDWKPJSA-N 399.575 4.380 0 40 GIAB Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 13943757 UJEHYDQEVJUOCW-UHFFFAOYSA-N 381.259 4.204 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)NCc3cccc(Cl)c3)n2)cc1 8483808 MDBCLROJCVKHMO-UHFFFAOYSA-N 386.908 4.096 0 40 GIAB COc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccccc2)n2ccccc12 4585235 JFTFQYHZAREGDO-UHFFFAOYSA-N 385.423 4.013 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)([C@@H](C)C(=O)c3ccccc3)c3ccccc32)cc1 4555146 OODZZHOFDHQZKG-BVZFJXPGSA-N 385.463 4.248 0 40 GIAB CCOc1ccc(NC(=O)c2nnc3c(-c4ccccc4)c(C)nn3c2C)cc1 4520097 VTOYIEDLXMKJPA-UHFFFAOYSA-N 387.443 4.059 0 40 GIAB O=C(Nc1cccc(F)c1F)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 65609348 UECMNNSFKTXJKH-UHFFFAOYSA-N 375.325 4.170 0 40 GIAB O[C@@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccccn2)cs1 4914607 ATYYXAQYTSSQMS-BDJLRTHQSA-N 382.411 4.212 0 40 GIAB CCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1OC 7113571 DOIBCAFGDYECLO-QGZVFWFLSA-N 380.366 4.223 0 40 GIAB CCCn1c(SCc2nc(-c3cccs3)no2)nc2ccccc2c1=O 7161149 PSGDMMHPBGUWBH-UHFFFAOYSA-N 384.486 4.210 0 40 GIAB CC(=O)N[C@H](CC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccccc1 9583016 GWKGMLMNMRNGSA-JOCHJYFZSA-N 376.456 4.076 0 40 GIAB CN(CCC(F)(F)F)C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1 83859398 SYDSANPIPUHZSO-UHFFFAOYSA-N 386.414 4.211 0 40 GIAB COC(=O)[C@H](C)Oc1ccc(NC(=O)CCCCCOCc2ccccc2)cc1 114668788 WHHSJXSJMXJQHP-SFHVURJKSA-N 399.487 4.343 0 40 GIAB O=C(CCc1ccc2ccccc2c1)NC[C@H]1CCN(CCc2ccccc2)C1 95349622 HEDGQUJPAIPZBH-HSZRJFAPSA-N 386.539 4.453 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2ccc3cc[nH]c3c2)c2ccccc2S1 84700081 TYJCHQHEEMGWJB-CQSZACIVSA-N 380.469 4.242 0 40 GIAB CC1(C)C[C@@H](NC(=O)Cn2ccc3cc(OCc4ccccc4)ccc32)CCO1 95472218 PKMJIJFKLZBRQZ-FQEVSTJZSA-N 392.499 4.294 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@H]1c1nnc2n1CCCC2 95458408 MGJKPYWDPRYURP-HNNXBMFYSA-N 377.851 4.166 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)n1)c1nn(-c2ccc(F)cc2)c2c1CCC2 95957862 AEMBRIIRYHIGDR-UHFFFAOYSA-N 390.340 4.166 0 40 GIAB C[C@H]1CCc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2C1 28228018 BENGTRGBYPTBBK-JTQLQIEISA-N 376.869 4.011 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409129935 LJRSGMODKJDWQS-LDADJPATSA-N 387.432 4.087 0 40 GIAB COc1ccc(C2(C(=O)N[C@H]3CCc4c(O)cccc43)CCCC2)cc1OC 540771569 YJOVFJNPXQKFMT-SFHVURJKSA-N 381.472 4.025 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H]1c1cccc(Cc2ccc(F)cc2)n1 72357936 FVJFOHNACRCFBG-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB O=C(COc1ccc2ccccc2c1)NC[C@H](O)c1ccc(C(F)(F)F)cc1 70640008 JYJAAEUQUYOTIY-IBGZPJMESA-N 389.373 4.087 0 40 GIAB CC1CCN(c2nnc(SCc3ncc(C(C)(C)C)o3)n2C2CC2)CC1 32809562 WZXBRAZOCMLNHJ-UHFFFAOYSA-N 375.542 4.427 0 40 GIAB Cc1cc(OCC(=O)N[C@H](C)CCc2ccccc2)ccc1Br 218824506 XUWWSVZIAUJKIO-OAHLLOKOSA-N 376.294 4.274 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)N3CCC(N(C)c4ccccc4)CC3)sc2n1 40157249 UPFVIVYXMMNODA-UHFFFAOYSA-N 394.544 4.358 0 40 GIAB O=C1CCCN1c1cccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)c1 44077933 GHFUDTPKVOKMMO-UHFFFAOYSA-N 393.434 4.319 0 40 GIAB CN1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)CC1 224963496 NRTWZRWJRAISSF-UHFFFAOYSA-N 381.863 4.050 0 40 GIAB CCCc1ccc(OCCNC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1 225194100 ZFIMVJRPPYKLIC-SFHVURJKSA-N 381.516 4.480 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(C)c(C)c3)CC2)c1 224529598 ZQQGHLXHNFEABG-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccccn3)N21 222670745 JKOOCAAOTJKZHR-CWFSZBLJSA-N 375.501 4.247 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225449628 BRSNSUGVINLELR-RTWAWAEBSA-N 394.559 4.220 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 223334930 CWASNOIXUMFTMT-XMMPIXPASA-N 386.495 4.135 0 40 GIAB COc1cc(C(C)=O)ccc1OCCCC(=O)N[C@H](C)c1ccc(F)cc1F 40120067 NAGYEZXUPMFULT-CYBMUJFWSA-N 391.414 4.212 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)ccc1Cl 224800333 HPZNSBCQJKMPHD-KRWDZBQOSA-N 386.923 4.328 0 40 GIAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 225092526 YIVFVKJCPUJWTJ-UHFFFAOYSA-N 384.482 4.037 0 40 GIAB Cc1nn(C)c(C)c1CN(C(=O)COc1ccc(Cl)cc1)c1ccccc1 46086502 WSMOIRZYEVSXRJ-UHFFFAOYSA-N 383.879 4.303 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccccc1CN1CCCC1 224787918 JYGDJVIMEHGPSP-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCc1cccnc1-c1ccncc1 225749071 MYLNLQYGBYGVKL-UHFFFAOYSA-N 385.389 4.411 0 40 GIAB CC(C)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl 222515070 FTFVUPCIYMKVIG-UHFFFAOYSA-N 380.897 4.112 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2C)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 40485015 HJQCQQWJOCPJOL-SFHVURJKSA-N 397.841 4.307 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 225484359 ONOGUAQYKAHTLA-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OCC)CCC[C@H](C)C2)ccc1OCC 225831783 OURVWLJIQVOXNN-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB Cc1noc(C)c1-c1ccc([C@H]2CCCN(C(=O)Nc3cccnc3)C2)nc1 257248358 JDICAECAHFIFJX-KRWDZBQOSA-N 377.448 4.160 0 40 GIAB O=C(c1cccc(O)n1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257254784 KEQPAAXNSDZXLH-SFHVURJKSA-N 397.862 4.387 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@H]2N(C)CCC[C@@]21C 257338727 YYSNZHVUTMXWJF-UWJYYQICSA-N 387.524 4.347 0 40 GIAB Cc1cc(C)c([C@H](C)N2CCN(c3ccccc3OCCN(C)C)CC2)c(C)c1 1167882384 ZQOLXQXUDNZAGT-QFIPXVFZSA-N 395.591 4.435 0 40 GIAB Cc1ccc(C2(O)CCN(C(=O)CCCc3cn(C)c4ccccc34)CC2)cc1 12148669 GEKNKZYWFIGJLS-UHFFFAOYSA-N 390.527 4.320 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2Br)c(OCC)cc1N 13564041 ZNFKFORCODVIAW-UHFFFAOYSA-N 379.254 4.081 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(C)cc(C)c2)c1 17079570 DPNWPYCWGKZOFC-UHFFFAOYSA-N 389.908 4.432 0 40 GIAB CC(C)CC(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(N)=O)C1 19446353 XKEJCICRHZLRDJ-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N2CCCC2)C1 19498401 LQOHHUDLPNKQNF-RUZDIDTESA-N 390.527 4.147 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2)C1 19529149 OKJHWJJHTKEJOH-SANMLTNESA-N 399.538 4.320 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(-c2nn3cnnc3s2)c1 6505810 OYVWSKZYXZHKOC-RMKNXTFCSA-N 381.848 4.158 0 40 GIAB O=C(NCCO)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 4535393 XFETVFAMAXSYBA-UHFFFAOYSA-N 396.497 4.201 0 40 GIAB COC(=O)c1cn(C(=O)c2cc(Cl)cc(Cl)c2OC)c2ccccc12 226367394 OQZCJVSDBVDBSI-UHFFFAOYSA-N 378.211 4.432 0 40 GIAB CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCc1ccccc1 706441 DWOCIZWPMGEHQF-QVKFZJNVSA-N 394.471 4.235 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccc(Cl)cc3Cl)c(=O)[nH]c2c1C 4032944 XMKDYTJKCOTAMF-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cccc(O)c3)=NN12 10214150 MOVIVHCQBGNMER-OAQYLSRUSA-N 377.488 4.138 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(Cc2ccc(F)cc2)c1C 12372570 GUUYBFHSKFHFJD-UHFFFAOYSA-N 392.883 4.361 0 40 GIAB O=C1OC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)CC2)c2ccccc21 206769498 YCNOFNFONQFWAW-UHFFFAOYSA-N 390.414 4.123 0 40 GIAB CCN(CC)[C@@H](CNC(=O)Nc1ccccc1N1CCCC1)c1ccccc1 40103777 PMFOGSIQWFLUQD-QFIPXVFZSA-N 380.536 4.491 0 40 GIAB CCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 100543276 ZUKVUVSWTFYITC-HXUWFJFHSA-N 395.462 4.079 0 40 GIAB Cc1cccc2sc(NC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)nc12 646271 QJZXRIWNMJUIRO-UHFFFAOYSA-N 395.362 4.414 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cnn(Cc4ccccc4)c3)s2)cs1 7821840 OBKWAZSIHNWLPK-UHFFFAOYSA-N 394.525 4.355 0 40 GIAB Cc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@H](c1ccc4c(c1)OCO4)O2)CCC3 11867465 QSKOPJUOXHJJLW-QGZVFWFLSA-N 390.391 4.025 0 40 GIAB biogenic Cc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@@H](c1ccc4c(c1)OCO4)O2)CCC3 11867466 QSKOPJUOXHJJLW-KRWDZBQOSA-N 390.391 4.025 0 40 GIAB biogenic COc1cccc(COC(=O)[C@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)c1 60350562 BNZJLDUSPUECSN-FQEVSTJZSA-N 393.405 4.193 0 40 GIAB C[C@@H]1CCCCN1C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12 2627069 VSXSMPIYYHLWNR-CYBMUJFWSA-N 385.464 4.277 0 40 GIAB CCN(C(=O)CSc1ccc2c(c1)OCCO2)[C@H](C)c1cccc(OC)c1 32800913 ICIYRILUZYAIPM-OAHLLOKOSA-N 387.501 4.168 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)Nc4cccc(C(C)=O)c4)sc3nc2c1 4848814 HXLVAOOOCJNTAK-UHFFFAOYSA-N 391.452 4.495 0 40 GIAB O=C(CN1CCCc2ccccc21)N1N=C(c2ccco2)C[C@H]1c1ccco1 7983058 ATTMPBVDIKLNGB-IBGZPJMESA-N 375.428 4.003 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2C)cc1 11914148 ATOHEPXVJYTIFR-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1Cc1ccccc1 108858317 UDCVNMWZMLUMEY-KGVIQGDOSA-N 379.500 4.375 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2ccc(Cl)cc2Cl)c1 8354959 IIAZYFHMFKGXHE-LLVKDONJSA-N 384.259 4.267 0 40 GIAB Nc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)sc2c1 852585 HSNDIJZUSIVDNN-UHFFFAOYSA-N 394.319 4.372 0 40 GIAB O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 827232 GFZWCUAWRXHLEP-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CCCCOc1c(Br)cc(Br)cc1/C=C/C(=O)O 12394680 JPSYSSOIGOZIHK-SNAWJCMRSA-N 378.060 4.488 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCCC[C@H]3C)cc2)c(C)c1Br 27970139 GFQAVQSQEJUSKL-CYBMUJFWSA-N 390.325 4.325 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)CCC[C@H]1C 108851165 ANJPOAVGPAPQDL-FGSXEWAUSA-N 379.500 4.380 0 40 GIAB Cc1sc2ncnc(N3CCN(Cc4nc5ccccc5s4)CC3)c2c1C 23994819 HHCAOTPMKOGMOH-UHFFFAOYSA-N 395.557 4.240 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cc1OC 24012999 AMWWUKPLJVPBSK-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB C[C@@H](C(=O)NCCc1cccs1)N1CCC(c2nc3ccccc3s2)CC1 7917224 HHQGPGALWBJPEY-HNNXBMFYSA-N 399.585 4.285 0 40 GIAB Cc1nc(C(=O)Nc2ccc(F)c(F)c2)nn1-c1cccc(C(F)(F)F)c1 1401498 XMOCJYBAXWFMDD-UHFFFAOYSA-N 382.292 4.125 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nccn3-c3ccccc3)ccc21 26128363 HQSJZKZOTPBTCN-HNNXBMFYSA-N 391.496 4.145 0 40 GIAB Cc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1S(N)(=O)=O 12555031 UDTQFLWAFHTKME-UHFFFAOYSA-N 396.497 4.058 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1 57406062 PKDGTQYKLKFXSS-CQSZACIVSA-N 378.303 4.143 0 40 GIAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCN(c2ccccn2)CC1 12553278 SWBKRSAWEDYKAS-UHFFFAOYSA-N 396.494 4.052 0 40 GIAB CSc1nn(CN(C)Cc2ccccc2N2CCCCC2)c(=S)s1 12557595 STJUNNPDHXWWIK-UHFFFAOYSA-N 380.608 4.476 0 40 GIAB COc1cc(OC)c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1OC 3217680 OCBOCDDDPBAOCX-UHFFFAOYSA-N 399.226 4.059 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)c3ccccc3N2)cc1 3242889 WAEVFHWJSBXDIH-QHCPKHFHSA-N 396.450 4.402 0 40 GIAB Cc1c(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c2ccccc2n1C 2095851 ZRNUMOKWTBBAAS-UHFFFAOYSA-N 387.435 4.344 0 40 GIAB biogenic CC(C)(C)c1ccc(OCCC(=O)NCc2cnn(Cc3ccccc3)c2)cc1 58063366 QVBIUESXCVRSEB-UHFFFAOYSA-N 391.515 4.314 0 40 GIAB O=C(N1CCC[C@H](c2nccs2)C1)C1(c2ccc(Cl)cc2)CCOCC1 67048417 UKQLOUFJGWQQFB-HNNXBMFYSA-N 390.936 4.251 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(OCC(C)C)cc2)N2CCCC2)cc1 27746383 CHSNQNDBWOKSKA-HSZRJFAPSA-N 396.531 4.297 0 40 GIAB biogenic CC(C)(C)c1ccc(CCC(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1 8157231 OPIUXSOWUGOYRJ-UHFFFAOYSA-N 394.544 4.089 0 40 GIAB O=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(-c2ccccc2F)o1 58331130 VTVNSZQUUBFXQL-OAHLLOKOSA-N 382.410 4.481 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)c1cc(C2CC2)nn1-c1ccccc1 10878345 CQDOMUFQSDGSRX-UHFFFAOYSA-N 390.468 4.396 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc4c(C)cccc4s3)ccc12 3309500 PXGQVCAACSVPPI-UHFFFAOYSA-N 380.425 4.037 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@H]1CCCO1 2424829 VSMICWNRUDGSNT-BEFAXECRSA-N 395.842 4.171 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCOc1ccc(F)cc1F 48287995 NHBOOUABOBMHOO-UHFFFAOYSA-N 399.441 4.195 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2Br)N1C[C@H]1CCCO1 12772830 VIJPDXDSBHCYDM-FZKQIMNGSA-N 387.277 4.195 0 40 GIAB Cc1nc(NC(=O)c2cc(Br)ccc2F)sc1-c1nccn1C 12727965 FNVYOCZBVGGZBR-UHFFFAOYSA-N 395.257 4.006 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(SCc2cscn2)cc1 12808136 DMYKGUIXIUWRHY-UHFFFAOYSA-N 384.482 4.474 0 40 GIAB Cc1ccc(C)c(-n2nc(C)cc2NC(=O)CN(C)Cc2cccc(F)c2)c1 12946246 RUEPLASTHGGEBT-UHFFFAOYSA-N 380.467 4.007 0 40 GIAB CC(C)n1ncc2c(C(=O)NCCOc3ccc(Cl)cc3)cc(C3CC3)nc21 8230128 QYUUCBAFGZNQHT-UHFFFAOYSA-N 398.894 4.352 0 40 GIAB Cc1ccc(-c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cc1 8208730 HQUPPCVYSCLUGA-UHFFFAOYSA-N 384.526 4.498 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1ccccc1 8287510 GAVTZXRPUPPCCR-HXUWFJFHSA-N 378.859 4.320 0 40 GIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2ccc(Cl)cc2)C1=O 8489430 HPGUFHATODJMHC-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB CCCCNC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 13955529 CISRNISECQHDFL-HSZRJFAPSA-N 389.499 4.328 0 40 GIAB O=S(=O)(c1cc(F)ccc1F)N1CCC[C@@H](c2nc3ccccc3s2)C1 8500558 BJZUFWAYAIAECF-GFCCVEGCSA-N 394.468 4.143 0 40 GIAB Cc1nc(Cc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cs1 5832909 OUXXBSCFSBDXIM-UHFFFAOYSA-N 384.486 4.190 0 40 GIAB Nn1c(Cc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1 6945875 OBYHFNPMCPXFAP-UHFFFAOYSA-N 397.504 4.138 0 40 GIAB C[C@H](C(=O)Nc1nc2ccccc2s1)N1CCC(CCCn2ccnc2)CC1 96008653 KMNRYVHRZLZEGI-MRXNPFEDSA-N 397.548 4.012 0 40 GIAB COc1cc(/C=C/c2ccc3ccccc3n2)ccc1OCC(=O)N1CCCC1 9470729 FJRPHGYWCNEPNM-DHZHZOJOSA-N 388.467 4.415 0 40 GIAB COc1ccc2nc(/C=C/c3ccccc3OCC(=O)N3CCCC3)sc2c1 9481556 KIHHRTNDWXVTBO-DHZHZOJOSA-N 394.496 4.477 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(C)cc2s1 9605260 BCZVHGICUCWBOU-KSSFIOAISA-N 381.501 4.388 0 40 GIAB COCCCNc1nc(Nc2cccc(F)c2)c2cnn(-c3ccccc3)c2n1 9622799 GYAZZRRIHNUSEU-UHFFFAOYSA-N 392.438 4.147 0 40 GIAB COc1cccc(CCC(=O)N2CCc3cc(Br)cc(F)c3C2)c1 95460115 PPZQZTRGTOBCAL-UHFFFAOYSA-N 392.268 4.114 0 40 GIAB O=S(=O)(N[C@H](CCO)c1cccs1)c1cc2cc(Cl)ccc2s1 95972905 LENSAFLNTHIOKY-GFCCVEGCSA-N 387.935 4.018 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)c(F)c3)C2)c(OC)c1 95945200 ZGCRAWQQQROPQP-GOSISDBHSA-N 376.815 4.194 0 40 GIAB COC(=O)c1c(Cl)ccc(C)c1NC(=O)CCc1ccc(OC)c(OC)c1 79071820 KGCVDZJWOQWGKI-UHFFFAOYSA-N 391.851 4.024 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3Cl)C(=O)[C@@H]2C1 408687028 TXTKMOPGUIDLFA-GDBMZVCRSA-N 394.858 4.438 0 40 GIAB CC(=O)Nc1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 39753473 UPILUDYJHCRHQO-UHFFFAOYSA-N 385.895 4.149 0 40 GIAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 409014038 OPUZESTZLNCQBT-OVCLIPMQSA-N 395.217 4.234 0 40 GIAB O=C(CCN(Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(Cl)c1 36643882 WYVHRHQONGKUAS-QGZVFWFLSA-N 378.925 4.411 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)cs2)cc1 48374512 OOOVOLRZFIDKNN-AWEZNQCLSA-N 376.485 4.415 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225550828 WEGZWNWSKMOIPZ-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224181880 VGFGIELRLARLFS-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccco2)cc1Cl 225348663 VBROPUYWOJLYLD-UHFFFAOYSA-N 398.937 4.330 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 223814330 LXJRUOWWPVDADQ-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)N1CCN(c2ccccc2F)CC1 225348608 DSGRUFGBHFTUKE-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21 225108511 CLQODZWDHDYORY-HNNXBMFYSA-N 395.908 4.238 0 40 GIAB COc1cccc(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)c1 225242759 HZUPCFDOJFSOPN-LDADJPATSA-N 397.431 4.072 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)CSCc1ccc(Cl)cc1F 224844565 PZMFMUYPRINMEL-KRWDZBQOSA-N 386.964 4.483 0 40 GIAB CC1(C)C[C@@H](NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc2O1 44918286 BFGXPLDWHHYHQE-WIYYLYMNSA-N 396.506 4.456 0 40 GIAB CCC1=Nc2sc(CC)cc2[C@@H](SCC(=O)Nc2cccc(O)c2)N1 41090603 PYTSRLCGSNBUPL-QGZVFWFLSA-N 375.519 4.430 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4C)no3)C2)s1 220806864 WUXQXFNETICSEP-INIZCTEOSA-N 396.516 4.213 0 40 GIAB O=C(c1ccc(NC(=S)NCc2ccccc2Cl)cc1)N1CCCCC1 225372763 RNUDQCUWXIZTIC-UHFFFAOYSA-N 387.936 4.453 0 40 GIAB Cc1ccccc1NC(=O)[C@H]1C(=O)N(C)[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3 245377547 MMLUGARTGRZYLY-IYZVWZADSA-N 390.483 4.084 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc3ncccc3c2)O[C@@H]2C[C@H](C)CC[C@H]21 257205118 AXSYBUFUNRHNDP-PMCWDRFCSA-N 396.531 4.412 0 40 GIAB Cc1cc2c(S[C@@H](Cc3ccc(C(F)(F)F)cc3)C(N)=O)ncnc2s1 584684103 SSYDBBRICNHUPM-ZDUSSCGKSA-N 397.447 4.207 0 40 GIAB CCCC(=O)N1CCC(Cc2cccc(-c3ccccc3C)c2)(C(=O)NC)CC1 257251781 JSEPHICIIZCGBD-UHFFFAOYSA-N 392.543 4.359 0 40 GIAB COc1cccc(Nc2ccc(NC(=O)N3CCCC(F)(F)CC3)nc2)c1 626614426 XCPXBSLEXFHZGK-UHFFFAOYSA-N 376.407 4.487 0 40 GIAB COc1cccc2sc(NC(=O)N(C[C@H]3CCOC3)c3ccccc3)nc12 1615610148 DKZYLCGZFRXDTI-CQSZACIVSA-N 383.473 4.380 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)N1CCO[C@@H](Cc2ccccc2)C1 678959654 CJMPDBXXYNACKY-INIZCTEOSA-N 381.863 4.364 0 40 GIAB Cn1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(=O)c2ccccc21 299820086 GNHIUOBYOWXZJP-UHFFFAOYSA-N 382.463 4.381 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4ccsc4)o3)oc12 390830212 JNNDYHHJCSXFPT-CQSZACIVSA-N 383.425 4.226 0 40 GIAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O)CC[C@H]12 4064234 XFNYGKWBCJHCQE-AQWUCYAWSA-N 390.520 4.375 0 40 GIAB biogenic CC[Si](CC)(CC)c1ccc(I)c2c1OC(F)(F)O2 219788670 VAXUNAXLXKOEMM-UHFFFAOYSA-N 398.263 4.328 0 40 GIAB O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(F)cc1 5885824 RKWCJUKLRPLVBR-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1ccc([C@H](CNC(=O)N2CCCc3cc(C)ccc32)N2CCCC2)cc1 12909613 ZTFXKLQPRMHHMJ-QHCPKHFHSA-N 393.531 4.303 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(I)cc1 14022405 WKFHLGDFBORILP-INIZCTEOSA-N 395.240 4.396 0 40 GIAB O=C(NC/C(Br)=C\Br)Nc1cccc2c1CCCC2 17002901 NJNSVRZJJCYTBL-DHZHZOJOSA-N 388.103 4.318 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1 18141657 PGELUQRVGSYZPV-UHFFFAOYSA-N 380.922 4.205 0 40 GIAB CC(C)c1nc2ccc(NC(=O)c3ccc(Cn4cncn4)cc3)cc2s1 19453853 NTJOMWFBUSJHEX-UHFFFAOYSA-N 377.473 4.312 0 40 GIAB Cc1cc(C)n(-c2cccc(C(=O)N[C@@H](c3ccncc3)c3cccs3)c2)n1 19574732 LALSOBWVOIAHDZ-NRFANRHFSA-N 388.496 4.465 0 40 GIAB O=C1[C@H](C2CCN(Cc3ccncc3)CC2)CC=CCN1Cc1ccc(F)cc1 19695788 JUSUGLHVVMZKCL-QHCPKHFHSA-N 393.506 4.038 0 40 GIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@H](c3ccccn3)N(C)C)CC2)cc1 100750221 DILLVVLYHKUSGS-ZFGGDYGUSA-N 379.548 4.158 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](N(C)c3ncccc3C(F)(F)F)C2)c(C)o1 1889139485 VLPRIZIDBILTSH-CQSZACIVSA-N 381.398 4.051 0 40 GIAB Nc1nccc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 1848353648 AFVDOFVZWLNTLJ-OAQYLSRUSA-N 388.471 4.151 0 40 GIAB CC(=O)N1CCCCN(Cc2ccc(Cl)cc2)CCOc2ccccc2C1 2037985261 DDRJWBBUZKZZJV-UHFFFAOYSA-N 386.923 4.363 0 40 GIAB CSc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N32)cc1 1443757 CIXNZCYICOICMV-DOTOQJQBSA-N 390.530 4.295 0 40 GIAB CCOc1ccc(NC(=O)CSc2nccn2-c2ccc(OCC)cc2)cc1 2723209 MUXAHQISCUXBHU-UHFFFAOYSA-N 397.500 4.401 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c(C)c1 5388454 TVFPTKYPXRDSMV-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB CCC(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1 9035334 XRYTVKSIYRDNOG-UHFFFAOYSA-N 376.378 4.252 0 40 GIAB CCCC(=O)Nc1cc(C)nn1-c1nc(-c2ccc(OC)c(OC)c2)cs1 12442214 KAWADKICLKIPLT-UHFFFAOYSA-N 386.477 4.060 0 40 GIAB O=C(NC1CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1ccncc1 38487857 RIGGCWLGWQHJBI-UHFFFAOYSA-N 381.867 4.045 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1cccs1 575612860 NLUJINCZBURDOP-UHFFFAOYSA-N 394.422 4.072 0 40 GIAB Cc1nc2ccccc2n1[C@H]1CCN(C(=O)c2cc(-c3cccs3)on2)C1 575618931 XQKMNGRWHLYKIZ-AWEZNQCLSA-N 378.457 4.148 0 40 GIAB N[C@H]1CCc2nc(-c3ccncc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 19330749 VVBCQITZYZRPSU-AWEZNQCLSA-N 385.393 4.117 0 40 GIAB CCOc1ccccc1-c1noc(CSCC(=O)N[C@@H]2CCCC[C@H]2C)n1 40067475 UVDHEXVYCSCJFX-GDBMZVCRSA-N 389.521 4.063 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@H](c1ccc(Cl)cc1Cl)CC(O)=N2 31818731 FUDROJPZWAQBEO-NSHDSACASA-N 390.230 4.107 0 40 GIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 45824068 XDHNMCCKJYKKAY-JLTOFOAXSA-N 381.428 4.285 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2cccc(OC)c2)c1[C@H]1C(=O)Nc2ccc(F)cc21 101616143 WKWHZYALFBEKCV-SFHVURJKSA-N 394.402 4.008 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@H]1CC(c2c(F)cccc2Cl)=NO1 814839 QQWXMZVXWZBPSI-CQSZACIVSA-N 397.631 4.373 0 40 GIAB CCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 884685 UGDMBZCDGDGZGS-UHFFFAOYSA-N 385.558 4.103 0 40 GIAB CCCC(=O)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1358880 CMEDSUTURFTCQW-UHFFFAOYSA-N 395.528 4.192 0 40 GIAB CC(C)[C@@H](NCC1=NS(=O)(=O)c2ccccc2N1)c1ccc(C(C)(C)C)cc1 60374273 UQRJWMWCXXFAGE-OAQYLSRUSA-N 399.560 4.484 0 40 GIAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3)s2)cc1 3500456 AGLQWMJUCZMXNZ-GFCCVEGCSA-N 386.502 4.410 0 40 GIAB Cc1ccc2c(CSc3nnc(-c4ccccc4F)n3C)cc(=O)oc2c1 2642491 JSRISOIQTWEJSJ-UHFFFAOYSA-N 381.432 4.328 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(O)cc2)o1 4954350 NVKCSWZRZHNQJG-UHFFFAOYSA-N 375.837 4.135 0 40 GIAB Cc1ccc(CNC(=O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 4966568 ZFOWKBXCXVJHIK-UHFFFAOYSA-N 379.529 4.101 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1cccnc1)CC(C)(C)CN1CCC(C)CC1 22931866 YWZJIGGEJJWWQJ-HSZRJFAPSA-N 386.628 4.126 0 40 GIAB O=C(c1ccc(OCc2cscn2)cc1)n1cccc/c1=N\C1CCCCC1 22226473 LELULTFXMMZSLV-DARPEHSRSA-N 393.512 4.446 0 40 GIAB O=C(Nc1ccc(Br)cc1)C1CCN(Cc2ccccc2F)CC1 9063461 SIZHAZUNCMHWDL-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB O=C(CSc1nccc(-c2cccs2)n1)Nc1c(F)c(F)cc(F)c1F 2789747 BVBRSWJOORUBCL-UHFFFAOYSA-N 399.394 4.492 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1c[nH]nc1-c1ccc(F)cc1 22382020 BHKRDAZVIDYCDX-UHFFFAOYSA-N 375.350 4.089 0 40 GIAB C[C@@H](OC(=O)c1occc1COc1ccccc1)C(=O)Nc1ccc(F)cc1 12189536 QAZZUGMYCHHNAA-CQSZACIVSA-N 383.375 4.182 0 40 GIAB C[C@@H](Sc1cccc[n+]1[O-])c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 23515427 RQOLPZFWOQZSRN-GFCCVEGCSA-N 381.482 4.138 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1nc2ccccc2s1 12389447 LSIBXYYMKDPQHD-UHFFFAOYSA-N 394.452 4.291 0 40 GIAB Cc1c(NC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 58166221 PCZJKDRDULQLCY-AWEZNQCLSA-N 398.894 4.363 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1ccccc1 24828255 KBBNJYBLUITVHU-LJQANCHMSA-N 392.846 4.248 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CCN([C@H](CN)c2cccc(Oc3ccccc3)c2)C1 101039286 NSQRQRJDMLTDCH-GHTZIAJQSA-N 397.519 4.078 0 40 GIAB Cc1ccc2nc(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1 12555885 XHSXSVDFICHMLV-UHFFFAOYSA-N 379.891 4.467 0 40 GIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2ccccc2c1 35181705 DNELGQXXLDUVEB-UHFFFAOYSA-N 379.456 4.201 0 40 GIAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)c1ccccc1 57486567 PEQCXRURKNRZLR-UHFFFAOYSA-N 376.391 4.007 0 40 GIAB COc1ccc(-c2ccnc3[nH]n(-c4ccc(C)c(C)c4)c(=O)c23)cc1OC 10157183 YQCUZDWIZRYISD-UHFFFAOYSA-N 375.428 4.015 0 40 GIAB CN(Cc1ccco1)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1 27403622 ZRPVIOOWYSJXGK-UHFFFAOYSA-N 377.469 4.492 0 40 GIAB O=C(Nc1cccc2cccnc12)c1ccn(COc2ccccc2Cl)n1 27972535 PCNCVGFORDMCAG-UHFFFAOYSA-N 378.819 4.374 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)COc3ccc(C)c(C)c3)cs2)cc1 27990284 FUEVHQJOXPCCPR-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)c1 2232521 DLRZZPYIGGMRIA-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB COc1ccccc1CCC(=O)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 12603360 OTAPMKRQQROZHP-DEOSSOPVSA-N 385.467 4.410 0 40 GIAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C)cc2Br)c(OC)c1 28795701 WPYXLCMFLVYUPK-LBPRGKRZSA-N 393.281 4.214 0 40 GIAB CCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O 3302026 ISGVTEWBJZRGDU-UHFFFAOYSA-N 382.485 4.310 0 40 GIAB CCn1c(-c2ccccc2)c(C)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 408563005 SULLNGGQTHEZSM-DQRAZIAOSA-N 382.485 4.303 0 40 GIAB Cc1c(C(=O)Nc2ccc(CN3CCCC3)cc2)cnn1-c1ccc(F)cc1 12949489 IXHJWRSZHJPHJB-UHFFFAOYSA-N 378.451 4.168 0 40 GIAB CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 4181719 KNWOKVZZFWLOJK-UHFFFAOYSA-N 386.761 4.190 0 40 GIAB COc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccncc2)cc1 5363973 KFRSKWHSSASUHO-UHFFFAOYSA-N 382.489 4.045 0 40 GIAB Cc1cc(C2=NN=C(Nc3ccccc3F)SC2)c(C)n1C[C@@H]1CCCO1 6671531 HZYHLUGPYVKCRO-HNNXBMFYSA-N 386.496 4.342 0 40 GIAB C[C@H]1C[C@H](C)CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)C1 4744667 WELJMNNURYMNON-GJZGRUSLSA-N 386.473 4.250 0 40 GIAB C[C@H]1CCc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)o1 8778304 VEWXKXCMYSFDSK-HNNXBMFYSA-N 379.485 4.120 0 40 GIAB CCn1c(S[C@H](C)c2ccccc2Cl)nc2cc(S(N)(=O)=O)ccc21 6977260 ZCAJERYWJCAUFK-LLVKDONJSA-N 395.937 4.210 0 40 GIAB Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 7007635 SPXAOAOHXGZMHX-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C(Nc1cccc2cccnc12)c1ccc(Cn2cc(Br)cn2)o1 27980985 FBHHQFKCBUZWAN-UHFFFAOYSA-N 397.232 4.087 0 40 GIAB O=S(=O)(c1ccc(OC2CCCC2)cc1)N1CCc2cc3ccccc3nc21 15841824 HBFOLRVGVMGKBP-UHFFFAOYSA-N 394.496 4.308 0 40 GIAB C[C@H](OC(=O)c1cc(Cl)ccc1F)C(=O)N[C@@H]1CCCc2ccccc21 7523119 FJJGYQVJPJBINK-KPZWWZAWSA-N 375.827 4.218 0 40 GIAB O=C(COC(=O)CSc1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 21467752 KRMFDTCBXNSGRY-UHFFFAOYSA-N 399.468 4.002 0 40 GIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1c[nH]c2ccccc12 7736115 DDLLMCUMNHIRPL-UHFFFAOYSA-N 385.448 4.489 0 40 GIAB CCc1noc(C)c1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 7977405 IJSCBEKYNHREDR-LJQANCHMSA-N 382.391 4.221 0 40 GIAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 9261849 FKHOIEJZIGYDIX-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)ccc1Br 9376013 RHEZHQBAOJPQMR-JTQLQIEISA-N 391.290 4.443 0 40 GIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)Cn1ccnc1 9467451 FDUAUVAVDDYWIF-UHFFFAOYSA-N 389.864 4.080 0 40 GIAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cccc(C)c1 9646465 DYYOBSYJXKFLIN-UHFFFAOYSA-N 393.461 4.326 0 40 GIAB O=C(COc1ccc2ccccc2c1)NC1CCN(c2cccc(F)c2)CC1 95399297 YCMPAOVDIODJCD-UHFFFAOYSA-N 378.447 4.143 0 40 GIAB COc1ccccc1[C@H](NC(=O)N1CCCC[C@@H](SC)C1)c1ccccn1 95976601 IZTRFBWPMJBVAM-UZLBHIALSA-N 385.533 4.107 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408672263 NCMOOJNJVJOOQH-LVNJIZSUSA-N 388.467 4.091 0 40 GIAB CC1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 408707257 IMPUKMQIIDYKJK-KRWDZBQOSA-N 395.478 4.054 0 40 GIAB Fc1ccc(C2=Nn3c(nnc3-c3ccccc3Br)SC2)cc1 30781889 RNVLJZRPVMRAOW-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB CCN(CC)Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 32912229 XCBXCHNBNRMWLI-UHFFFAOYSA-N 393.531 4.019 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3cc(F)ccc3C)c(=S)o2)cc1 409164027 BHZQTPVXLSGFKB-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB O=C(CSCc1ccc(Br)cc1)N1CCc2ccccc2C1 72445807 JYACVQQWXPHWIX-UHFFFAOYSA-N 376.319 4.267 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1OC 219298325 ALPYDQWWRBSQHR-QGZVFWFLSA-N 385.504 4.344 0 40 GIAB CC(C)(c1noc([C@]23[C@H]4C(=O)[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@H]3[C@H]64)n1)c1cccc2ccccc12 556353122 KRBQMUPSQLZSOA-CFRKTCMFSA-N 382.463 4.127 0 40 GIAB O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1 33620747 HDHCTDLNHNKIEL-UHFFFAOYSA-N 395.105 4.234 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 39918360 AVXWBOHTQRIMSZ-CYBMUJFWSA-N 392.377 4.096 0 40 GIAB Cc1nc(C[C@@H]2CCCN(Cc3cccnc3)C2)cc(Nc2ncc(C)s2)n1 72383468 JKJCJYLLHJWECH-KRWDZBQOSA-N 394.548 4.143 0 40 GIAB O=C(CCCn1sc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1 36358954 SAWWMSCNKHBXCZ-UHFFFAOYSA-N 396.390 4.381 0 40 GIAB CCCOc1cccc(C(=O)Nc2c(Br)cc(N)cc2OC)c1 227147168 HCGSSJPCIFTRLG-UHFFFAOYSA-N 379.254 4.081 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@H](C)c2ccccc2)c1 225139214 SASPLRVTFGKGNP-CEZZIEKDSA-N 388.467 4.279 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223915264 MEGYHEPHLDJPMG-RTWAWAEBSA-N 391.544 4.146 0 40 GIAB CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccc1Cl 139453635 HKXDWTWQQTUPKH-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)c(C)c1C 222821459 MYTJZSGZPFLIRI-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB C[C@H](CNCc1cc(O)cc(C(F)(F)F)c1)c1nc(-c2ccccc2)no1 570249726 CKRSTAQWTYRYMI-GFCCVEGCSA-N 377.366 4.354 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220533334 YOWHYZDYEGAMRT-IBGZPJMESA-N 388.533 4.104 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223672305 RNHVHYMTTGGSNP-IBGZPJMESA-N 398.572 4.172 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2c[nH]nc2-c2cccs2)o1 43277754 RFTYFZNJNZJFRJ-UHFFFAOYSA-N 381.505 4.329 0 40 GIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCc1cccs1)C1CC1 77184067 DQQHSGZFLZRFSX-UHFFFAOYSA-N 375.437 4.163 0 40 GIAB Cc1cccc(CSCCNC(=O)COc2cccc(C(F)(F)F)c2)c1 225810470 PBMHETBGJWCMPJ-UHFFFAOYSA-N 383.435 4.442 0 40 GIAB Cc1ccc(N2CCCc3sc(C(=O)Nc4cccc(Cl)c4)nc32)nn1 96062696 MYMUXNZKPIXLAS-UHFFFAOYSA-N 385.880 4.232 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)s1 257333185 YANXADBIOVCJKK-INIZCTEOSA-N 399.491 4.498 0 40 GIAB O=C(Nc1ccccc1OC(F)(F)F)c1cccnc1O[C@@H]1CCSC1 252538259 MUDNHNMQBAROOP-LLVKDONJSA-N 384.379 4.117 0 40 GIAB O=C(Nc1ccc(COc2ccccc2)cc1)N1CCN(c2ccncc2)CC1 678669428 SOYQSWWBLVGPOB-UHFFFAOYSA-N 388.471 4.015 0 40 GIAB CN(C(=O)c1c[nH]c2ccccc2c1=O)c1ccc(C(F)(F)F)cc1Cl 1270198541 NUVCPVGWQUKYMX-UHFFFAOYSA-N 380.753 4.477 0 40 GIAB CCOCCOc1ccc(Cl)cc1NC(=O)N1CCCC(F)(F)CC1 585123651 UTBZVAHOACDDFR-UHFFFAOYSA-N 376.831 4.408 0 40 GIAB O=C(CN1CCC[C@H]1c1nc(-c2ccccc2F)c[nH]1)Nc1ccc(Cl)cn1 72305173 MCXWUWINKPTKME-KRWDZBQOSA-N 399.857 4.040 0 40 GIAB CCN(CC)CCN(CCC(F)(F)F)C(=O)c1cc(-c2ccccc2)on1 79053844 AECFTVNQXJALBR-UHFFFAOYSA-N 383.414 4.078 0 40 GIAB Cn1c([C@@H]2CCCN2C(=O)c2ccc(OC3CCCC3)nc2)nc2ccccc21 514235141 XTIMTODGCXPWRD-FQEVSTJZSA-N 390.487 4.267 0 40 GIAB CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3cccc1c32 1548338288 BQTVUAMPVGZXEG-QFIPXVFZSA-N 376.481 4.162 0 40 GIAB CCSc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CCCCC2)n1C 5001724 QOHMDXOLFRYUAQ-UHFFFAOYSA-N 392.956 4.099 0 40 GIAB Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1O 5986892 OHCXVQLDQHCVCZ-ZDUSSCGKSA-N 382.441 4.008 0 40 GIAB Cc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2noc(-c3ccccn3)n2)CC1 12668686 IRDCSFDFTVLWHI-UHFFFAOYSA-N 394.475 4.350 0 40 GIAB Cc1cc(C(F)(F)F)n2ncc(-c3noc(-c4cc(F)cc(F)c4)n3)c2n1 13644982 ARSWXPILPISRGQ-UHFFFAOYSA-N 381.264 4.052 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(OCc2cccc(Cl)c2)cc1 16398860 BJSBXPXLDMQKSN-VZJWBNGJSA-N 379.843 4.231 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)CC)C1 19498663 PDYWQXTVWKSDRF-XMMPIXPASA-N 378.516 4.051 0 40 GIAB CCCN1CCN(C(=O)CC)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19503169 YYQBLONOXZZLBV-NRFANRHFSA-N 378.516 4.003 0 40 GIAB CC(C)CC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(N)=O)CC1 19700089 SJUVRUIFSIDBCU-UHFFFAOYSA-N 396.506 4.175 0 40 GIAB COc1cc(NC(=O)c2cc(C(C)C)n(-c3ccccc3)n2)cc(OC)c1OC 159329124 RWTPQDNAOLZUIB-UHFFFAOYSA-N 395.459 4.274 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc2cc(Br)ccc2[nH]1 30660321 UYNHFFPOQUKKKP-UHFFFAOYSA-N 383.249 4.079 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 12494203 DGABKXLVXPYZII-MMTMODRTSA-N 392.580 4.478 0 40 GIAB endogenous,in-man O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)SC(Nc2ccccc2)=N1 2404052 JZKAIINNQQYZNW-CQSZACIVSA-N 393.390 4.144 0 40 GIAB O=C(/C=C/c1cccs1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 4583495 XSEYMXDBTFGKAY-VOTSOKGWSA-N 389.933 4.373 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575612273 KVKZFSOSPVGQPJ-LLVKDONJSA-N 387.654 4.122 0 40 GIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)C(C)(C)C)s3)CC2=O)cc1Cl 9199882 ABCCNONWZAGZIS-LLVKDONJSA-N 392.912 4.005 0 40 GIAB CCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1 31210738 ORMWTVAAFMSUHS-UHFFFAOYSA-N 398.431 4.082 0 40 GIAB Cc1nn(-c2ccccc2)cc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21 101091099 FCUOACZLFYZGMV-HXUWFJFHSA-N 388.862 4.482 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccco1 1364384 YXNGTYWDNHYFAF-UHFFFAOYSA-N 386.477 4.078 0 40 GIAB CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)OC)o2)s1 2625803 QNAHAJLNYDKRBU-UHFFFAOYSA-N 391.474 4.352 0 40 GIAB CC(C)C(=O)NCc1ccccc1Sc1ccccc1CNC(=O)C(C)C 1559279 ZBGQOIGYNVBGNW-UHFFFAOYSA-N 384.545 4.382 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cnn(-c3ccccc3)c2)c2cccs2)CC1 32748018 ORJIVAJPJSUUKD-FQEVSTJZSA-N 394.544 4.137 0 40 GIAB CCc1ccc([C@H](CNC(=O)/C=C/c2c(C)nc3sc(C)cn23)N(C)C)cc1 32734090 PZDFPVAOOBDYHN-SGWGQVFISA-N 396.560 4.007 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1 2654322 CEZZEQRJBWMRBT-JXFKEZNVSA-N 384.476 4.365 0 40 GIAB C[C@]1(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)CC1(Cl)Cl 32869036 ZRINFOYHAWRRCJ-CYBMUJFWSA-N 378.181 4.414 0 40 GIAB CCCCC1=NN(C(=O)c2ccccc2Br)[C@@](O)(C(F)(F)F)C1 4163546 UPTKXSCCAFBZGW-AWEZNQCLSA-N 393.203 4.092 0 40 GIAB Cc1nc2sccn2c1C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 32860196 QINQOZDAAXPAJR-UHFFFAOYSA-N 379.416 4.327 0 40 GIAB CN1C(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)C12CCCCC2 6006523 MUBAYYOFLRZMNA-UHFFFAOYSA-N 376.456 4.133 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1 6270444 HRYKWMWKNJUJID-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 6535840 NLKZBGPGXGBMNH-CSKARUKUSA-N 392.798 4.386 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 7881792 ITDNKIQCOIAPGA-IBGZPJMESA-N 386.451 4.466 0 40 GIAB COC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C 10367415 GLRWZXQFKMFNRW-LBPRGKRZSA-N 388.876 4.001 0 40 GIAB CCCNC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 8476837 HINUUZVRROTQTF-UHFFFAOYSA-N 375.259 4.381 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Oc1ccc2c(c1)CCC(=O)N2 41794771 OEYFURPXBSGXSV-UHFFFAOYSA-N 378.453 4.146 0 40 GIAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccnc1Cl 803504 GJPXSEHGSUZNTG-UHFFFAOYSA-N 384.226 4.375 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Cl)c(F)c2)cc1 61403830 FSUYEMIVRHXGOY-UHFFFAOYSA-N 376.844 4.347 0 40 GIAB COc1ccccc1N[C@@H](NC(=O)c1cccs1)C(=O)c1ccc(C)cc1 913204 FIPVMYUROPSNHQ-FQEVSTJZSA-N 380.469 4.116 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CNCc3ccco3)s2)cc1Cl 949898 SFHQVWHTFUTQPU-UHFFFAOYSA-N 375.881 4.017 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCCc1ccccc1 22107688 UJVZZINKSGEXAR-JOCHJYFZSA-N 377.484 4.140 0 40 GIAB O=c1[nH]c(CN2CCc3sccc3[C@@H]2c2cccs2)nc2ccccc12 23908601 HAZRZFNFBUGQFU-LJQANCHMSA-N 379.510 4.194 0 40 GIAB C[C@H]1CN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)C[C@H](C)O1 25140169 DJLNLRWTJFDHQO-HOTGVXAUSA-N 398.507 4.276 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1)Nc1ccccc1N1CCCC1 12556891 SFPXZRJLURWMKU-UHFFFAOYSA-N 392.528 4.262 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)c2sc(C)nc2C)c2nc3n(c2n1)CCCCC3 56023443 UXDYHDDENHPAJN-ZDUSSCGKSA-N 383.521 4.030 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)oc2c1 27580380 XDMFVXRQPGRDRR-QGZVFWFLSA-N 398.528 4.223 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 3252266 BYXMDQYZGUQGJV-UHFFFAOYSA-N 387.435 4.203 0 40 GIAB CCCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)n1CC 20033986 OZSIEIYCUJPFGN-UHFFFAOYSA-N 397.342 4.052 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)cc1OC 36353690 QHPBKVHRFDKHSR-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1 3372533 RCLCSTINCXEQEC-UHFFFAOYSA-N 376.456 4.219 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)c1 2401927 HGRRGBVXYVBEBR-NRFANRHFSA-N 398.418 4.255 0 40 GIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1cccnc1)Cc1ccco1 12760380 LFQRTGPOFLQYEY-UHFFFAOYSA-N 396.390 4.085 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(CN2CCCCC2)cs1 12786891 XEKJXKNGLMGQIE-CYBMUJFWSA-N 379.913 4.188 0 40 GIAB CN(CCCNC(=O)Nc1nnc(C2CCCCC2)s1)Cc1ccccc1 48309337 QPWVXUBJCDVEIO-UHFFFAOYSA-N 387.553 4.229 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c1 8491647 QOEMCDHDJVCZOW-IBGZPJMESA-N 387.277 4.033 0 40 GIAB COC(=O)c1ccc(CS[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1 12817312 BFQUJQKPDCMPGZ-LJQANCHMSA-N 396.468 4.383 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2cccc(Cl)c2Cl)cc1OC 3540681 IMUMXKYPRWTAAZ-UHFFFAOYSA-N 383.275 4.081 0 40 GIAB Cc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1C 17711371 HZISEJXPEHYQQA-IBGZPJMESA-N 392.528 4.246 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccc(Br)cn2)cc1Cl 4064180 DNGCXNCPVXAICK-UHFFFAOYSA-N 376.037 4.412 0 40 GIAB CCOc1ccc(CN(C)C(=O)CSc2nc(C)nc3ccccc23)cc1 4241271 ZBVXIXYVQARMKJ-UHFFFAOYSA-N 381.501 4.088 0 40 GIAB COc1cc(CC(=O)OCc2csc(-c3ccccc3)n2)cc(OC)c1OC 6490541 KPEFQQDSZWRSKP-UHFFFAOYSA-N 399.468 4.122 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc(-c2nc3ncccc3o2)cc1 5451262 GWGQJGWICVHLAB-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccccc1Br 5449966 CKUGOARPLXBMAU-RMKNXTFCSA-N 387.306 4.227 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2nc3ccccc3s2)cc1 6551361 JYLLNXNYLIHEEW-UHFFFAOYSA-N 382.485 4.067 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](C)[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 4731297 PBWPIBBLWBUSGM-KUHVIOCQSA-N 388.548 4.447 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)/C=C/c1ccccc1 4994474 HKHDHNGSOAGAPG-JXMROGBWSA-N 399.244 4.369 0 40 GIAB COc1ccc(OC)c([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1 8997621 ZCADHEMQUCMJDQ-INIZCTEOSA-N 399.497 4.140 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)OCc1cn2cc(Cl)ccc2n1 5903502 QOBPDQRCQSGQGM-UHFFFAOYSA-N 381.263 4.159 0 40 GIAB COc1ccc(OCCn2nc(-c3cccs3)c3ccccc3c2=O)cc1 7024051 FZNVUUHZOOKLFJ-UHFFFAOYSA-N 378.453 4.213 0 40 GIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCc1ccco1 7160861 RBEDOTWAXHNUHE-JTQLQIEISA-N 381.379 4.039 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2nnc(C[C@@H](C)c3ccccc3)s2)cc1 9095419 PAHYTQRUEPHDNV-CYBMUJFWSA-N 380.473 4.095 0 40 GIAB Cc1ccsc1CN1CC[C@]2(C1)CN(Cc1ccccn1)c1cccnc12 306143854 YOORSNHTCHOKTB-QFIPXVFZSA-N 376.529 4.010 0 40 GIAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC[C@@H]1c1cccn1C 7854567 BXJKCGCJXLNCFG-AUSIDOKSSA-N 387.527 4.456 0 40 GIAB CCOC(=O)c1c(C)oc2nc(CSc3ccc4ccccc4c3)[nH]c(=O)c12 7943085 GDBGTADBCIOIQG-UHFFFAOYSA-N 394.452 4.447 0 40 GIAB COc1ccc(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1 70003814 JSECZYZMZPZIFM-HNNXBMFYSA-N 399.434 4.110 0 40 GIAB O=C(NCc1ccccc1)c1cccc(OCc2nc(-c3cccs3)no2)c1 8327211 VCZINHXESCBWEJ-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCCc2ccccc21 8390890 STNQHXBGJBDEBP-UHFFFAOYSA-N 395.462 4.038 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccccc1 71844218 PZHHYRCEPIUUIP-YADHBBJMSA-N 378.516 4.381 0 40 GIAB O=C(Nc1ccnn1CCc1ccccc1)c1ccc(OC2CCCC2)nc1 97081267 AQAAVZQBXHQRSX-UHFFFAOYSA-N 376.460 4.095 0 40 GIAB COc1cc(C(=O)Nc2cc(-c3n[nH]c(C)n3)ccc2C)cc(Cl)c1OC 79013624 OOCOQVFDDQCDIQ-UHFFFAOYSA-N 386.839 4.011 0 40 GIAB CCN(C(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1CCN([C@@H](C)c2ccccc2)C1 79021028 YIFOZCADIQZFJR-FXAWDEMLSA-N 395.503 4.147 0 40 GIAB C[C@@H](CC(=O)N1CC[C@@H](OCc2ccccn2)C1)c1ccccc1C(F)(F)F 79110133 OQJXXLJKRYUCAV-DOTOQJQBSA-N 392.421 4.412 0 40 GIAB COc1ccc2c(c1)N(C(=O)CCc1nc(C)c(-c3ccccc3)o1)CCO2 95962154 JFXWPXYMMZVPSO-UHFFFAOYSA-N 378.428 4.017 0 40 GIAB COc1ccc(C(=O)N[C@@]2(CO)C[C@H](C)CC(C)(C)C2)cc1-c1ccccn1 95940629 KMMLWRPMIRIXNV-MWTRTKDXSA-N 382.504 4.064 0 40 GIAB O=C1N/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1 408930027 RBBILQHETPWQGP-OQLLNIDSSA-N 391.652 4.195 0 40 GIAB CCOc1ccc([C@@H](CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC 20899477 OPZCXBMJABWHLX-GOSISDBHSA-N 380.488 4.479 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cc(C)cc(C)c2)N2CCCCC2)cc1 27581833 SXBYGVBGLQZDKO-HSZRJFAPSA-N 380.532 4.334 0 40 GIAB Cc1ccsc1CN(C)C(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 69553100 VGTXLDXFPYSIAI-CYBMUJFWSA-N 396.434 4.087 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(C(F)(F)F)c1 28006176 NQSVHKPZQSJEQP-UHFFFAOYSA-N 379.334 4.078 0 40 GIAB Cc1cc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)c(C)n1-c1cccnc1 24895789 OIHYYLBAKRAMLP-UHFFFAOYSA-N 376.460 4.336 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(-n2cnnc2)c1 32646844 ZEFNQGKPJOEDSO-HNNXBMFYSA-N 378.476 4.415 0 40 GIAB Cc1ccc2c(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cccc2n1 36709902 KPHDFMADDLOIKJ-CQSZACIVSA-N 379.847 4.188 0 40 GIAB COc1cccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)c1 33172460 AXKRFAZTEMKGOX-UHFFFAOYSA-N 378.457 4.159 0 40 GIAB CC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2F)CC1 408706622 AYFGDYPJGYRKRX-UHFFFAOYSA-N 399.304 4.248 0 40 GIAB CCOc1cc(C(=O)NC[C@H](C)c2ccccc2)cc(Br)c1OC 32987991 DGIQGGTUAMSFHJ-ZDUSSCGKSA-N 392.293 4.390 0 40 GIAB COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1COc1ccc(Cl)cc1C 36612354 OGILWIAZYGSDBB-MAUKXSAKSA-N 393.892 4.024 0 40 GIAB Oc1cc([C@H]2CCCCN2Cc2ccc(F)c(F)c2)nc(-c2ccccn2)n1 72390515 IKDIFOHXZNCPES-LJQANCHMSA-N 382.414 4.250 0 40 GIAB CCOc1ccc(CNC(=O)C2CCN(c3ccc(C)cc3)CC2)cc1OCC 219860397 GHNNGHKQAYZUIH-UHFFFAOYSA-N 396.531 4.325 0 40 GIAB Cn1ccnc1[C@H](NC(=O)/C=C/c1c(F)cccc1F)c1ccc(Cl)cc1 40131757 QTLBSUXMZTWCSH-JBVUFVISSA-N 387.817 4.271 0 40 GIAB C[C@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(Br)cc2)N1 225341835 AOKBOQVKWUAHGN-HNNXBMFYSA-N 382.714 4.175 0 40 GIAB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccc(F)cc2)OC1 225919722 HOKYPNGNCAKLDA-UHFFFAOYSA-N 399.340 4.415 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@H]3C[C@H](C)CC[C@@H]3C(C)C)c2C)n1 49729916 LICVCQOIPWBBHB-MMACOIQUSA-N 397.567 4.015 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224109976 CDACKDFUZQPREP-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 225193892 XGWYKWGOAXQRDW-GOSISDBHSA-N 384.495 4.010 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2cccc(Cl)c2)c(C)c1 223285213 AOXQKJAGKCZVKE-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224685926 YBUAUQXBWPBWJU-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c2ccc(Br)cc21 225738786 JJGLQFLBPCLEPC-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3CC)cc1Cl 225123684 NSUHCDWNBYDEAN-UHFFFAOYSA-N 376.865 4.387 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558614 NERUMPXOBYXMHA-HXUWFJFHSA-N 388.533 4.049 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 224099012 SXVPFFXHCJIMBU-GOSISDBHSA-N 394.581 4.116 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)c(C)c1 44912093 DVVRWHQZYQVJMD-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB CCS(=O)(=O)N1CCC[C@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96071276 MNSZGSLDLGOUET-HSZRJFAPSA-N 398.572 4.134 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)NCC1CC1 96053083 IZFAJEKGRHDFRY-LJQANCHMSA-N 394.515 4.097 0 40 GIAB O=C(NCCc1ccncc1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96154785 GXGWKKDQYDOVRF-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB CCn1ncc(CN2CCC[C@@H](c3cc(Nc4nccs4)cc(C)n3)C2)c1C 257340950 ZIFXZZWDSGRJAI-QGZVFWFLSA-N 396.564 4.495 0 40 GIAB Cc1cccnc1C(=O)N1CCC(c2cc(-c3c(C)noc3C)ccn2)CC1 257274671 NMBCQIUTTAAIQT-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@](Cc2cccc(-c3ccncc3)c2)(C(=O)O)C1 257205005 AXFFEUVMWXECED-HSZRJFAPSA-N 396.487 4.393 0 40 GIAB CCCC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)NCC)CC1 257333596 YCFWKWAUIHMYMB-UHFFFAOYSA-N 392.543 4.441 0 40 GIAB Cc1nccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257215410 CPZJQCLYIIXMHF-IBGZPJMESA-N 396.878 4.385 0 40 GIAB CCc1ccc2c(c1)[C@H](CCNC(=O)c1cscc1C(F)(F)F)C(=O)N2 623018683 RXICDRFULSLMJQ-NSHDSACASA-N 382.407 4.185 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)Nc3cc(-c4ccc(C)o4)[nH]n3)c2)n1 1214726730 DDDHLWJXDMTKKU-UHFFFAOYSA-N 376.420 4.425 0 40 GIAB O=C(c1cccc(Oc2ccc(Cl)cc2)n1)N1CCOC[C@@H]1CC(F)F 606443331 XUSDREIXGJWEDD-ZDUSSCGKSA-N 382.794 4.024 0 40 GIAB O=C(c1cc(Br)cs1)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2 390831748 UOSMMNCQOSCSCB-STQMWFEESA-N 393.306 4.120 0 40 GIAB Cc1ccc(-c2n[nH]c3c2CCN(C(=O)Cc2ccccc2Cl)CC3)cc1 585110321 FQFQRNOSBJBBCV-UHFFFAOYSA-N 379.891 4.208 0 40 GIAB Cc1nc(-c2ccc(CC(=O)Nc3ccc(-c4nnco4)cc3)cc2)cs1 58292292 YYKVOVFXRJZQJM-UHFFFAOYSA-N 376.441 4.350 0 40 GIAB O=C(Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1)c1cnc2ccccc2n1 59335073 TZNRVDHQBXJQPL-UHFFFAOYSA-N 397.413 4.488 0 40 GIAB CC(C)n1ccc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)n1 1615126845 NQKUNLUYEKUMIL-QFIPXVFZSA-N 384.499 4.267 0 40 GIAB COc1cccc(NC(=S)N2CCC[C@H](c3nc4ccc(C)cc4[nH]3)C2)c1 5988527 NJVKGUACOGWIJZ-HNNXBMFYSA-N 380.517 4.456 0 40 GIAB Cc1ccccc1OCCSc1nc2ccccc2n1CC(=O)OC(C)C 12062348 DHLNRIFNOFVLKW-UHFFFAOYSA-N 384.501 4.467 0 40 GIAB COc1ccc(-c2c(C)nn3c(NCC(C)(C)CN(C)C)cc(C)nc23)cc1 12113330 KZATVGULCUJRLN-UHFFFAOYSA-N 381.524 4.021 0 40 GIAB Cc1cc(C)n(-c2cccc(CN3CCC(O)(c4ccccc4F)CC3)c2)n1 12240476 LSQIFVPUWNFYGJ-UHFFFAOYSA-N 379.479 4.112 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OC 12329007 QFWGDRZJKSYXES-RIKCKFAHSA-N 399.506 4.385 0 40 GIAB OC1(c2cccnc2)CCN(CC2(c3ccc(Cl)cc3Cl)CC2)CC1 12364467 LNXRLAWEAQZERJ-UHFFFAOYSA-N 377.315 4.404 0 40 GIAB CCc1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 13716215 AYLSUNPXLKMDGK-HXUWFJFHSA-N 388.533 4.049 0 40 GIAB COc1ccccc1-c1nnc(SCc2ccc(Cl)c(Cl)c2)n1N 16756056 NRBXBAZJYQPXLB-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1 19418905 DVBVKMVJGINSMW-UHFFFAOYSA-N 397.393 4.066 0 40 GIAB COc1cccc(CN2CCO[C@H](c3ccc(-c4ccccc4F)cn3)C2)c1 19692551 JCVSVCKMJKACFK-QHCPKHFHSA-N 378.447 4.470 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1cc(-n2cccn2)ccc1Cl 19715176 YPFXWQLSCKHOAQ-UHFFFAOYSA-N 395.825 4.162 0 40 GIAB COc1ccc(NC(=O)c2cnc(C3CCN(C4CCCC4)CC3)nc2C)cc1 19763857 MNWGNTOQJPCEOI-UHFFFAOYSA-N 394.519 4.168 0 40 GIAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 8091540 ZRCNJJGQCANOEQ-OVCLIPMQSA-N 395.217 4.234 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2cncn2)cc1 2543592 ARLSEHJSCFEWLM-UHFFFAOYSA-N 379.807 4.136 0 40 GIAB Clc1cccc(-n2cc(-c3noc([C@H]4CCO[C@@H]4c4cccnc4)n3)cn2)c1 572762124 DORZUZHNKNQLKS-ZWKOTPCHSA-N 393.834 4.216 0 40 GIAB COCCNC(=S)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 6335524 SZFPBRQVAXXSJO-INIZCTEOSA-N 387.936 4.064 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4CCO[C@@H](C)C4)cc3)sc2c1 22130723 SHGMNBDTENMAFM-HOTGVXAUSA-N 395.528 4.319 0 40 GIAB Cc1cc(Br)ccc1SCC(=O)Nc1ccc2c(c1)CCO2 27126968 ZXGHVQVUKYNZSI-UHFFFAOYSA-N 378.291 4.423 0 40 GIAB CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCc1ccccc1 706439 DWOCIZWPMGEHQF-VFNWGFHPSA-N 394.471 4.235 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1 4086638 QAAAVNHYCMESCS-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)s1 4392264 QDKKGEFWBCUYDT-UHFFFAOYSA-N 388.493 4.395 0 40 GIAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1cccc(F)c1)CCCN4CCC3 4921950 GYBFCNFHLJGNIU-UHFFFAOYSA-N 377.419 4.002 0 40 GIAB CCOc1ccc([C@@H]2c3cccn3CCN2C(=O)NCc2ccccc2)cc1 5256244 NNVVIGSNXLQQST-JOCHJYFZSA-N 375.472 4.202 0 40 GIAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1ccc2c3c(cccc13)CC2 10687349 COAIBRPQYFAMTC-UHFFFAOYSA-N 393.508 4.272 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 12441110 YTPYHFLFDGINCU-UHFFFAOYSA-N 375.472 4.254 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCS[C@H](c2ccc3c(c2)OCO3)CC1 219208401 FAJWZNQKVDJAAO-KRWDZBQOSA-N 398.509 4.345 0 40 GIAB Cc1ccc2c(Nc3ccc(C)c(C)c3)c(C(=O)N3CCSCC3)cnc2n1 49004897 STGXOJSXLGBGAR-UHFFFAOYSA-N 392.528 4.488 0 40 GIAB Cc1cccc(C(=O)N2CCc3cc(CNC(=O)c4cccs4)ccc32)c1 64978302 GYZVCZIFOZJIOO-UHFFFAOYSA-N 376.481 4.189 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(COc2cccc3c2CCC3=O)o1 40068609 UNEUKEKJNFYRFB-UHFFFAOYSA-N 387.395 4.408 0 40 GIAB O=C(N[C@@H]1CCC[C@H](OCC(F)(F)F)C1)c1cccnc1Oc1ccccc1 40080997 IOVISOHMWHRCTP-ZBFHGGJFSA-N 394.393 4.494 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)c(C)c1 687651 NYAGNKUBNRQLDP-MRXNPFEDSA-N 396.516 4.303 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O 802649 ZRONGYGNCHSBHS-NRFANRHFSA-N 376.412 4.181 0 40 GIAB O=C(O[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F)c1cccs1 1381268 NNGHNFUUWAWQHN-SFHVURJKSA-N 387.407 4.241 0 40 GIAB COc1cc(-c2ccc(I)o2)cc(=O)c2c(C)oc(C)c12 2100987 TVUPPTRWHCWIQT-UHFFFAOYSA-N 396.180 4.283 0 40 GIAB biogenic C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 2640469 SQHWGKXVASVKFP-SNVBAGLBSA-N 375.799 4.499 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1 2660537 FCTJFQWRZRXNKE-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB aggregator CC(C)Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccccc1F 3457771 MHEZLOSPWDWVJX-UHFFFAOYSA-N 390.528 4.091 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cccc3ccccc23)c(C)n1C[C@H]1CCCO1 3542689 UBDXYCIBECQWOR-LJQANCHMSA-N 391.467 4.477 0 40 GIAB COc1cccc(OC)c1C(=O)N1CCN=C1SCc1cccc(Cl)c1 4120615 DWIRIDFUMPBQAG-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB Cc1ccc2cc(CCNC(=S)Nc3ccccc3Cl)c(=O)[nH]c2c1C 4225431 PAMXKEQTHHFGSZ-UHFFFAOYSA-N 385.920 4.327 0 40 GIAB CCOc1ccccc1NC(=O)CCCc1nc(-c2ccc(OC)cc2)no1 4433277 OXROITSUEDHBDI-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)cc1 5210205 YCVOAXDUGYTESK-AWEZNQCLSA-N 381.457 4.367 0 40 GIAB CCn1c(SCC(=O)OCc2ccccc2Cl)nnc1-c1ccco1 5568126 MJNZCUCBTSAMJU-UHFFFAOYSA-N 377.853 4.047 0 40 GIAB Fc1ccc(/C=C2\CCCC3=C2Nc2nnnn2[C@@H]3c2ccc(F)cc2)cc1 6241359 NUQYSDFJBOPEQT-IZLCOFNUSA-N 377.398 4.488 0 40 GIAB O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 6423122 MTNBHXRXIINIRD-UHFFFAOYSA-N 379.272 4.167 0 40 GIAB CSc1nc(-c2ccccc2)c(C(=O)N[C@H](C)CN2CCCCC2)s1 6443037 SUIHBZSLWAQZGJ-CQSZACIVSA-N 375.563 4.136 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 6649180 GFZCUQMOLGOMRX-UHFFFAOYSA-N 399.450 4.438 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COCc1cc(-c2ccc(F)cc2)on1 6876453 ALYTUSYOSVFQFB-MRXNPFEDSA-N 382.435 4.135 0 40 GIAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccccc1Cl 7602670 BPDBAWMFIFUMMD-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB CCOc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 7614962 LBCCECODVMMWJJ-UHFFFAOYSA-N 377.444 4.195 0 40 GIAB COc1ccc(CCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 7688251 OFAPHOCCOVDPHY-UHFFFAOYSA-N 396.468 4.161 0 40 GIAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc2c(c1)OCO2 7801014 GUDFPMUVFVESFP-UHFFFAOYSA-N 388.139 4.449 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc2c(c1)CCCC2 7905912 WJLINSRKBNFWAC-AWEZNQCLSA-N 396.560 4.339 0 40 GIAB COc1ccc(COC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC 7970136 MIDVXQMIMRTSMO-UHFFFAOYSA-N 378.424 4.493 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N(C)Cc1nc2ccccc2s1 8264802 CFAJPSRMHNBMHS-UHFFFAOYSA-N 376.485 4.371 0 40 GIAB Cc1cc(Br)c(NC(=O)COC(=O)c2ccc(F)cc2)cc1C 8333824 PXPPARPGZBPCEP-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c(C)n1 8429548 RQMCAWVENQNSIS-UHFFFAOYSA-N 399.516 4.428 0 40 GIAB O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)N1CCc2ccccc21 8726605 FUVYURJBBUPDSV-UHFFFAOYSA-N 387.361 4.277 0 40 GIAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C)ccc1OCC(C)C 9536475 XLVGLSNDWUOVKI-MRXNPFEDSA-N 385.460 4.222 0 40 GIAB Cc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10112404 OYMQNNYTHVDCAT-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ccc(Cl)cc1 10260887 HUPRELPPYMDDMJ-INIZCTEOSA-N 376.794 4.263 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 12361382 UNECFQHDVINEDD-IBGZPJMESA-N 390.867 4.075 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc(-c2cccnc2)cs1 12510557 PMNNSFUETKHBGX-IBGZPJMESA-N 390.468 4.108 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1 12541968 UBWXGBWMCYHMJA-OKILXGFUSA-N 399.491 4.381 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12747635 PHTPSEVHRPYDPY-DYESRHJHSA-N 394.515 4.035 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 12780128 MJXXPXOETCUOCF-UHFFFAOYSA-N 375.472 4.382 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCn1cnc2sccc2c1=O 12818584 ZSRJMMLOEDXVSL-UHFFFAOYSA-N 389.908 4.265 0 40 GIAB Cc1ccc(C)c(OC[C@@H](O)COc2ccccc2C(=O)Nc2ccccc2)c1 12854789 BZOVYLGHRFPMLD-FQEVSTJZSA-N 391.467 4.374 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12930996 WMLBWXYJOVMKBT-GFCCVEGCSA-N 393.306 4.002 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1nc2c(s1)CCCC2 12986843 LORCXKHWARGWMI-UHFFFAOYSA-N 378.881 4.018 0 40 GIAB O=C(Cc1csc(SCC(=O)c2cccs2)n1)Nc1ccc(F)cc1 13654063 URYHGPXGVXPQBG-UHFFFAOYSA-N 392.502 4.500 0 40 GIAB CCOc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1 13695052 HHBUWPWGJUIQFS-UHFFFAOYSA-N 392.499 4.346 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14024297 ZIPNQYIKZLTHAH-HXUWFJFHSA-N 378.428 4.006 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1cc(O)nc(-c2ccccn2)n1)c1ccccc1 19083251 YOJSXNULBPOJQM-GOSISDBHSA-N 392.459 4.053 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)CC(C)C)C1 19446327 VSYIHTHVOPVKNV-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB CCOC(=O)c1cnc2ccc(C)cc2c1Sc1nnc(-c2ccncc2)o1 19897624 IDEDXBLFRMURQS-UHFFFAOYSA-N 392.440 4.316 0 40 GIAB COc1ccccc1CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 20038528 JMVZCTKFXGDTKD-UHFFFAOYSA-N 397.496 4.399 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 20144670 HWGOINNRGOMULD-VIFPVBQESA-N 384.215 4.106 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1Cl 20452815 VRKVSAZSDXBVDL-UHFFFAOYSA-N 389.860 4.471 0 40 GIAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22853943 UGTOHIBDPOHLSZ-RVKKMQEKSA-N 384.549 4.435 0 40 GIAB CCOc1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1OCC 24989087 WHXKXNZHWVQSPA-UHFFFAOYSA-N 393.487 4.468 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)Cc1nc(-c2cccs2)oc1C 25043816 IHZBSWZOLDEWBY-ZDUSSCGKSA-N 397.500 4.421 0 40 GIAB CC(C)(C)SCC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1 25551228 KFOOEAPSFUSZJA-UHFFFAOYSA-N 381.339 4.347 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27584433 ZEQTYVRBKWSLSY-QHCPKHFHSA-N 380.532 4.416 0 40 GIAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1CCCc2ccccc21 28831383 BFVGEJURPAEYKE-UHFFFAOYSA-N 384.892 4.197 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)cc1OC 31201298 FCDREANHSRJSQJ-UHFFFAOYSA-N 395.459 4.088 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(-n2cnnc2)c1 32646929 GMYVXIVMXQVEAY-UHFFFAOYSA-N 398.466 4.099 0 40 GIAB CCOC(=O)c1c(CN(C)Cc2ccccc2OC)nc2ccccc2c1C 32654909 HODIUQWVAVEGMT-UHFFFAOYSA-N 378.472 4.361 0 40 GIAB CCC[C@@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1 32795640 RRVCXGGDRNXSJQ-OAQYLSRUSA-N 379.504 4.150 0 40 GIAB Cc1cccc(OCc2nnc(SCc3nnc(-c4cccs4)o3)o2)c1 32911252 WVMHVNMXDYUAMF-UHFFFAOYSA-N 386.458 4.361 0 40 GIAB Cc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(C)c1O 35074257 AXWIIWWRDMWUBO-SXGWCWSVSA-N 384.413 4.154 0 40 GIAB c1csc(-c2cnc(N3CCN4CCCC[C@@H]4C3)nc2-c2nccs2)c1 36718970 RHPXMDIASAJPPC-CQSZACIVSA-N 383.546 4.003 0 40 GIAB C[C@H](OCc1ccccc1)C(=O)NC[C@@H](c1cccc(Cl)c1)N1CCCC1 40089240 KOHGZBRGMGKVDC-UWJYYQICSA-N 386.923 4.198 0 40 GIAB O=C(Cc1csc(Cc2ccccn2)n1)N(Cc1ccc(F)cc1)C1CC1 40131562 OFOPUVJIILISNG-UHFFFAOYSA-N 381.476 4.002 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccnc2)c1OCC(C)C 40266210 FRGDPTPSIRNKFJ-KRWDZBQOSA-N 392.459 4.434 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 48582249 PPUFDFLVQIPGMY-UHFFFAOYSA-N 394.858 4.174 0 40 GIAB COCCCN1COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C)oc3c2C1 54313728 ZABFWFCCLCFLEN-UHFFFAOYSA-N 383.419 4.096 0 40 GIAB Cc1nc2ccc(C(=O)N[C@H](c3ccc(F)cc3)[C@@H]3CCCO3)cc2nc1C 55945363 LGSGLYCNNQVDSU-LEWJYISDSA-N 379.435 4.036 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C(C)C)c3)n2)cc1C 57427524 FOVRHRLNWPVRSX-UHFFFAOYSA-N 375.472 4.289 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1 57531716 VVYBZEMOCLCLHT-UHFFFAOYSA-N 388.467 4.181 0 40 GIAB COCCn1cnnc1S[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 58104299 RVKJHQASDDRROG-HNNXBMFYSA-N 382.489 4.030 0 40 GIAB CCC(=O)c1ccc(OCCCCC(=O)N2c3ccnn3[C@H](C)C[C@@H]2C)cc1 67816373 HXPGPZYATITHKS-DLBZAZTESA-N 383.492 4.411 0 40 GIAB O=C(Nc1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)cc1)c1ccco1 71761530 DQIQFLQOTFVCCQ-UHFFFAOYSA-N 395.440 4.112 0 40 GIAB O=C(O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1 72265541 IBAIQZODUZLBDA-GOSISDBHSA-N 388.452 4.247 0 40 GIAB CCN(CC)c1ccc(-c2nc3cnccn3c2NCc2ccco2)c(OC)c1 72341986 AYHZQEAGMRZYGG-UHFFFAOYSA-N 391.475 4.456 0 40 GIAB O=C(Cc1cccs1)N[C@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1 77200326 YICPPLPZFCSMJM-JKSUJKDBSA-N 376.453 4.106 0 40 GIAB C[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)c1c(F)cccc1Cl 78994899 IZGJUUZUMSOGJW-PSLIRLAXSA-N 386.648 4.094 0 40 GIAB Cn1cc(-c2noc(-c3cc(C4CC4)nc4onc(CC(C)(C)C)c34)n2)cn1 95955933 IZAXOTUSVCKLQS-UHFFFAOYSA-N 378.436 4.139 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 96627689 AKNDRVPOKBLPFB-QGZVFWFLSA-N 394.412 4.373 0 40 GIAB CC(C)(C)C1=C(C(C)(C)C)[C@H]2[C@@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 101050345 QWJVBFWPNLITRW-XLAORIBOSA-N 391.515 4.101 0 40 GIAB COc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccccc1 101085230 FZUBZHRGWQPSQP-KDOFPFPSSA-N 389.249 4.227 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccc(N2CCOCC2)cc1 187960418 RFYNQCYBTUDSSZ-UHFFFAOYSA-N 394.899 4.188 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529260 RMCAGPMISDBGBY-CUXUIYPMSA-N 381.495 4.112 0 40 GIAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222572905 HVFUZUNPSXRJAS-JQAFLVLXSA-N 375.881 4.039 0 40 GIAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C 222675468 BRHWTGSYYNJXNW-LJQANCHMSA-N 396.531 4.014 0 40 GIAB COc1cccc(O[C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 222824867 HRBFIFKJMNGFGF-LLVKDONJSA-N 389.864 4.273 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCC1(c2ccccc2)CCOCC1 223003696 RZXHWTJDYSVLJY-LJQANCHMSA-N 389.495 4.472 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223455933 BSQHOSNKHBMXKZ-PMACEKPBSA-N 391.544 4.206 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223958887 OJKVGLOOPAUVQO-OALUTQOASA-N 394.525 4.279 0 40 GIAB Cc1ccc(C(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224048471 HEMOSHITAKCCIW-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224371109 GBDDLTLIXYKMAG-CXAGYDPISA-N 377.868 4.392 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 224592964 HVMGHNZMSLPMDH-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CCN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224619236 OYNNDGHUYBMZQB-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB O=C(c1ccccc1F)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225243141 LLKFCHQFFREQDE-GZTJUZNOSA-N 385.395 4.202 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2F)c1 225413399 XQGFZAGWSUXGNV-UHFFFAOYSA-N 392.521 4.222 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225606713 GCEOQXRIPTXWPQ-XMSQKQJNSA-N 376.541 4.187 0 40 GIAB C[C@H](O)c1ccc(C2(CNS(=O)(=O)c3ccccc3Cl)CCCC2)s1 225683894 NLYSDSAOBHAOPJ-ZDUSSCGKSA-N 399.965 4.245 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 225711176 NFBVNXWQBZTXDQ-JKSUJKDBSA-N 383.488 4.227 0 40 GIAB CC(=O)N1CCCC[C@@H]1c1ncc2c(n1)CCN(CC[C@@H](C)c1ccccc1)C2 247921755 HFGXBFDUGQTWPA-WZONZLPQSA-N 392.547 4.102 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257264519 LUTVHLXBJTZVHY-QGZVFWFLSA-N 394.446 4.433 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257274132 NJRNBQLEVQXNSW-GOSISDBHSA-N 396.466 4.402 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C)nc(-c3c(C)noc3C)n2)cn1 257285823 PJAKICIKWUXMQM-IBGZPJMESA-N 391.475 4.128 0 40 GIAB O=C1N(CC2CCC2)CC[C@@]12CN(CC1CCCCC1)C[C@H]2c1nccs1 306126724 FDGVIMMZGCUODC-UGKGYDQZSA-N 387.593 4.141 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccccc2F)ccc1NC(=O)c1ccccc1 408618933 GVDWHGRHMLGXKL-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=S(=O)(Nc1cccc2nc(O)oc12)c1cc(Cl)cc(C(F)(F)F)c1 563966702 PWFCEWHTTOWQMM-UHFFFAOYSA-N 392.742 4.006 0 40 GIAB Cc1ccc2cc(C(=O)NCc3c(Cl)cccc3-n3ccnc3)ccc2n1 577326403 NTZAUBLXHPMQEA-UHFFFAOYSA-N 376.847 4.312 0 40 GIAB Cc1cc([C@@H]2CCCN2C(=O)NCc2cccc(CN3CCC(C)CC3)c2)on1 590306818 HQRHWSYRZPOLEH-NRFANRHFSA-N 396.535 4.262 0 40 GIAB Cc1c(C(=O)N2CCC3(CCc4ccccc4O3)CC2)oc(=O)c2ccccc12 620232316 NIVRRSFJBSNZOR-UHFFFAOYSA-N 389.451 4.101 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)N2CC[C@@H](c3ccccc3F)C2(C)C)cc1 1544690500 PLHDZHIGMIYADZ-IBGZPJMESA-N 380.463 4.036 0 40 GIAB COc1ccc(CN2CCC[C@]3(CCC(=O)N3Cc3csc(C)n3)CC2)cc1 1614939071 MRCITONMJKIJRN-QFIPXVFZSA-N 399.560 4.007 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615152542 ADZHNLMJTCRFTP-JOCHJYFZSA-N 384.499 4.096 0 40 GIAB COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1 630321 CEHUVHRXDVDPEP-UHFFFAOYSA-N 397.452 4.491 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2Cl)cc1I 674850 BCVXOQNTAQFDAZ-UHFFFAOYSA-N 388.588 4.172 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1cccc(C(F)(F)F)c1 869760 GJFFDASHZPQBRU-UHFFFAOYSA-N 391.315 4.438 0 40 GIAB Cc1csc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)n1 877180 BIPOBKUSWRMQMP-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1 1360509 NFLVQCWLUYVQSG-LJQANCHMSA-N 391.471 4.084 0 40 GIAB Cc1cccc2cc(CN(C(=O)C3CCC3)C3CCCCC3)c3nnnn3c12 1376749 COUODMSXDJMANB-UHFFFAOYSA-N 377.492 4.047 0 40 GIAB Cc1ccc(C)c(CSC2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 2711622 MTXPZTLLHNDGER-UHFFFAOYSA-N 394.949 4.251 0 40 GIAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(F)cc1)S2 3273069 WCEXSUOTMRJLQO-NVXWUHKLSA-N 388.855 4.021 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)cc1Cl 3312927 LKTRQPALWBCNFP-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB Cc1cccc(-n2c(S)nnc2CNC(=O)c2cc(Cl)ccc2Cl)c1 4059231 TZWKSSXDKDKFTG-UHFFFAOYSA-N 393.299 4.101 0 40 GIAB Cc1[nH]c2cccc3c2c1CCN1C(=O)OC2(CC(C)(C)NC(C)(C)C2)[C@]31C 4127009 MMIKFMRJOKJVDU-QFIPXVFZSA-N 381.520 4.379 0 40 GIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cccs1 4337821 LVFQDQKLQYIAEG-IBGZPJMESA-N 396.512 4.050 0 40 GIAB CSCCOCCOc1cccc2c(OCCOCCSC)cccc12 4666706 HURIWUQEWIXWSG-UHFFFAOYSA-N 396.574 4.357 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1OC 5170442 PDVHTWBLIVMTQR-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1NC(=S)NCCc1ccccc1 6509574 ULLOVOOHFCVIFZ-UHFFFAOYSA-N 389.524 4.146 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1 6552260 HYNQERBHWBFHLY-GOSISDBHSA-N 379.485 4.325 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCCOc1ccc(Br)cc1 7094567 QVJSXXDUYHAQPE-CJNGLKHVSA-N 386.355 4.256 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N1c2ccccc2C[C@H]1C 7235760 OUYBTFJJDVDLKJ-ZIAGYGMSSA-N 396.491 4.080 0 40 GIAB c1ccc(-n2nnnc2SCCCNCc2cccc3ccccc23)cc1 7541306 FDBRZADRRHQNAA-UHFFFAOYSA-N 375.501 4.088 0 40 GIAB Cc1ccc(OCCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 7781306 ALXFXFLSXQJNNS-HSZRJFAPSA-N 383.488 4.439 0 40 GIAB COC(=O)c1cc(NC(=O)CSCc2ccc(OC)cc2)ccc1Cl 8117408 DUVPVDOYJGLRBL-UHFFFAOYSA-N 379.865 4.007 0 40 GIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1ccccc1 8156388 LZOZFPSSAFSFJO-UHFFFAOYSA-N 388.533 4.261 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 8184330 WYAKTOVKGLAKPY-GOSISDBHSA-N 394.496 4.127 0 40 GIAB COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1 8446601 ZZOJKBVNKSLMJV-NTEUORMPSA-N 398.418 4.263 0 40 GIAB Cc1csc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 8505603 AEUNPTDLRCFGON-SFHVURJKSA-N 392.546 4.218 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2n1 8726649 MFHXBUGYBITEOI-AWEZNQCLSA-N 391.500 4.322 0 40 GIAB N#CNc1nc(/C=C/c2ccc(Br)cc2)nc(-c2ccccc2O)n1 8990561 BNMUATUQJSMKKD-JXMROGBWSA-N 394.232 4.070 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(F)c(F)c1 9036617 CHXTUBMQDOCPKQ-UHFFFAOYSA-N 382.366 4.009 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9054164 YVITXEJYGCJHMF-INIZCTEOSA-N 381.863 4.312 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(C)C)no2)s1 9509098 SLQHKXZAQMJEND-UHFFFAOYSA-N 389.506 4.432 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCCN(Cc2ccc(F)cc2)CC1 10974698 MEZPKGNUGWRCRZ-UHFFFAOYSA-N 397.519 4.103 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@@H](c2cc(C(F)F)n3ncnc3n2)C1 12219345 CVVJZVZWYOATCE-IUYQLWOBSA-N 383.446 4.345 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N[C@H]1CCCc2nc(-c3ccncc3)ncc21 12254348 ISCZRFBRQXPEDR-IBGZPJMESA-N 392.890 4.318 0 40 GIAB CC(=O)NC1(c2ccccc2F)CCN(Cc2cnn(C3CCCCC3)c2)CC1 12330727 OIPZROWTZWCQII-UHFFFAOYSA-N 398.526 4.155 0 40 GIAB Fc1c(F)c(F)c(Oc2ccc3nnc(-c4ccccc4)n3n2)c(F)c1F 12389819 ZDXGFPWJPXCMGY-UHFFFAOYSA-N 378.260 4.279 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCc1nc2ccccc2s1)c1ccc(F)cc1 12560301 DMAWEMXLNQLRLC-FQEVSTJZSA-N 394.475 4.007 0 40 GIAB COc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1OC 12650895 AHLNSLBCZZIACK-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Cc1ccc(/C=C/C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)o1 12723555 QIUJAGYRDYKZJP-MDZDMXLPSA-N 383.473 4.200 0 40 GIAB O=C(Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1)c1ccncc1 12808421 QCBCKRWWYOVURC-UHFFFAOYSA-N 379.363 4.280 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2sc(-c3ccccn3)nc2C)c1 12853454 PUKHNNKPNJWFEV-GFCCVEGCSA-N 383.473 4.022 0 40 GIAB O=C(Cc1ccccc1)Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2 12858336 NVZNRQRFZYLOLT-UHFFFAOYSA-N 391.398 4.009 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1OC 12860040 NBHZLWPZRRNUGQ-ZFJSRUIDSA-N 395.499 4.212 0 40 GIAB biogenic Cc1cc(NC(=O)CN[C@@H](c2ccccc2)C(C)C)n(-c2ccccc2C)n1 12975233 OQJGNXNRDGJTKP-HSZRJFAPSA-N 376.504 4.415 0 40 GIAB C[C@H](NC(=O)COc1ccccc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1 13495009 BMBJQVFBLDIXCG-HNNXBMFYSA-N 379.460 4.290 0 40 GIAB CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1ccccc1C(F)(F)F 14033877 ZFZZODLYBCXMIA-LLVKDONJSA-N 397.422 4.061 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)cc1 15349502 SVTOFUNSSYZRBQ-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc(OC)c1OC 15540101 YXNACSYBSRJBHD-SFHVURJKSA-N 375.852 4.247 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)no2)cc1 15859713 AXGZBSLANRJIRZ-OAQYLSRUSA-N 375.472 4.217 0 40 GIAB COc1c(C)cccc1C(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1C 19235845 GJYXFZRTWWYIAG-FQEVSTJZSA-N 390.487 4.465 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3ccccc3F)C2)n1 19286848 UPQPGYGREFISJH-QGZVFWFLSA-N 376.435 4.006 0 40 GIAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCCC[C@@H]1CN1CCCCCC1 19561083 PFCJEUUINFJEST-LJQANCHMSA-N 398.576 4.384 0 40 GIAB Cc1nn(CCC(=O)NCCc2nc(-c3ccccc3)cs2)c(C)c1Cl 19578248 BXMDCXMHLXCNJU-UHFFFAOYSA-N 388.924 4.026 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4cnn(C)c4C)cs3)no2)cc1 19665381 GQRFRCLVZWOSJM-UHFFFAOYSA-N 379.445 4.068 0 40 GIAB CN(C)Cc1cc([C@H]2CCCCN2C(=O)C2(c3ccccc3)CCCC2)nn1C 19709127 QEGLENGJRJNASB-JOCHJYFZSA-N 394.563 4.047 0 40 GIAB CC[C@@H](NC(=O)COc1ccc(Br)cc1)c1ccc(OC)cc1 20481584 TZQRQTGWTXOGER-QGZVFWFLSA-N 378.266 4.104 0 40 GIAB COc1ccc(CCNC(=O)c2sc(Nc3ccc(F)cc3)nc2C)cc1 22245714 DJFDFOZBNBZJHB-UHFFFAOYSA-N 385.464 4.315 0 40 GIAB COc1cc(CNc2nc3cc(C)nn3c3ccccc23)ccc1OC(F)F 26761756 MZMDSAPIMBYNMJ-UHFFFAOYSA-N 384.386 4.413 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c12 26987586 FYGXVJINXYEEBH-UHFFFAOYSA-N 399.834 4.476 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccs3)no2)ccc1Cl 28188998 CEKHRCJXGYKTIM-GFCCVEGCSA-N 391.880 4.186 0 40 GIAB CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N(C)Cc2ccccc2)C[C@H]1C(C)C 30880071 XCXGMOJKOZDKBT-FKBYEOEOSA-N 399.579 4.209 0 40 GIAB biogenic,in-vitro O=S1(=O)c2cccc3cccc(c23)N1Cc1noc(-c2ccccc2Cl)n1 32908876 HHYFIICCTIQCCI-UHFFFAOYSA-N 397.843 4.252 0 40 GIAB COc1cccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1 35325508 LGKOGYXEYLPWMQ-INIZCTEOSA-N 396.830 4.312 0 40 GIAB Cc1sc(NC(=O)C2CC2)c(C(=O)NCCCOCc2ccccc2)c1C 36392841 KMFZWVODRWKPHY-UHFFFAOYSA-N 386.517 4.050 0 40 GIAB O=C(O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 36610936 CFWUJWWBDYWOKG-MWLCHTKSSA-N 390.159 4.004 0 40 GIAB O=C1C[C@@H](C(=O)Oc2ccc(Br)cc2Cl)c2ccccc2N1 36644532 HTULBTVFMQQDQT-LLVKDONJSA-N 380.625 4.134 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1F 40104673 RPTLBWGRYNSRAT-UHFFFAOYSA-N 387.455 4.483 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3ccccc3N(C)c3ccccc3)cc2NC1=O 40119801 LHPBBOONLZIWES-HNNXBMFYSA-N 387.439 4.426 0 40 GIAB C[C@@H](Cc1ccco1)NC(=O)CCn1ccc2cc(Br)ccc21 41105501 RLVSZFFLWKYUOK-ZDUSSCGKSA-N 375.266 4.134 0 40 GIAB CCOc1ccc(NC(=O)c2ccccc2I)cc1F 48362650 QJYRYAWXQSOVSH-UHFFFAOYSA-N 385.176 4.081 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(C(=O)N2CCCCCC2)cc1 55741849 UJIPEVIMIIOXKA-UHFFFAOYSA-N 375.472 4.365 0 40 GIAB CCc1cccc2c(C3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c[nH]c12 58011366 MHLLTNXTJWNPEE-UHFFFAOYSA-N 392.528 4.179 0 40 GIAB O=C(Nc1cnn(Cc2cn3ccccc3n2)c1)c1cc(Cl)sc1Cl 58171464 RHNXSGLZTIOWRI-UHFFFAOYSA-N 392.271 4.200 0 40 GIAB Cc1ccoc1C(=O)NC1CCN(C(=O)Nc2cccc3ccccc23)CC1 58201792 ZXMLXVXMJUJJOE-UHFFFAOYSA-N 377.444 4.168 0 40 GIAB c1ccc(COc2ccc(CSc3nnc(-c4cccnc4)o3)cc2)nc1 58202877 BUZSQCOIVPSBKI-UHFFFAOYSA-N 376.441 4.398 0 40 GIAB Cn1c([C@@H](NC(=O)c2ccc(F)cc2F)c2ccccc2)nc2ccccc21 58365509 SDABMNHXHNLZGN-FQEVSTJZSA-N 377.394 4.371 0 40 GIAB O=C(/C=C/c1ccccc1OC(F)(F)F)NC1CCN(CC2CCCC2)CC1 65536669 CWPOJYCRSQXUQL-MDZDMXLPSA-N 396.453 4.369 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1 69454904 HFAJYBJRMVFKLQ-UHFFFAOYSA-N 388.880 4.206 0 40 GIAB COc1cccc2c1ccn2CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 72324694 NFBMTPSZOBIMRM-UHFFFAOYSA-N 391.446 4.245 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)cc1C 77183977 SVQCUJCJGYCCPH-UHFFFAOYSA-N 375.515 4.392 0 40 GIAB CS(=O)(=O)c1ccc2c(c1)CCCN2Cc1c(Cl)ccc2cccnc12 83989789 OJIRWRHKFBGZBR-UHFFFAOYSA-N 386.904 4.245 0 40 GIAB Cc1ccc(CNC(=O)[C@@H](OC2CCCC2)c2ccccc2)c(N2CCCC2)n1 95469062 ZAYYREYQTBOGEB-QFIPXVFZSA-N 393.531 4.307 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1 95471746 WRFACJRUSCZQCT-UHFFFAOYSA-N 382.891 4.264 0 40 GIAB Cc1nn(C)c(C)c1[C@@H]1SCC(O)=Nc2c1c(C)nn2Cc1ccccc1 95476655 JZSIGVBSFSIEAX-IBGZPJMESA-N 381.505 4.014 0 40 GIAB CN1CCC[C@@H]1Cc1c[nH]c2ccc(/C=C\S(=O)(=O)c3ccccc3)cc12 95908751 MJICWWOZPCLNBP-NJBZPOFQSA-N 380.513 4.249 0 40 GIAB COc1cccc(-c2ccc3c([C@H]4CCCN4C(=O)c4ccccc4)nnn3c2)c1 96267913 PGTNMVRRYONKPC-OAQYLSRUSA-N 398.466 4.382 0 40 GIAB COc1ccc(O[C@H](C)c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1 97377670 FDKDPIBFXLJSBB-CJNGLKHVSA-N 389.452 4.290 0 40 GIAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cccs4)o3)CC2)no1 100156260 MWXBQSKHZCYBMF-BETUJISGSA-N 386.477 4.052 0 40 GIAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCO)cc1 102907700 PXBPZBGELJYZSX-UHFFFAOYSA-N 383.517 4.121 0 40 GIAB CCOC(=O)c1cn(Cc2ccccc2)c2ccc(C(F)(F)F)cc2c1=O 199737757 OMVGPQWJYBOWAZ-UHFFFAOYSA-N 375.346 4.245 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cccc(C)c3C)n2)c1 219311736 DEEAMVSJFISTAF-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222750982 QIJYATREQWYZJY-JOCHJYFZSA-N 398.522 4.338 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1OC 222854379 UWKAGFJDJALAGY-HNNXBMFYSA-N 391.895 4.182 0 40 GIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3CC)ccc21 223111194 NKKTYESDZCVFDJ-UHFFFAOYSA-N 399.516 4.147 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 224987734 IORLAFZCZIPJNA-RMKNXTFCSA-N 398.934 4.355 0 40 GIAB S=C(NCCSCc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2 225299585 PFJFOQYASXWFQC-UHFFFAOYSA-N 394.949 4.331 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cccc3c1=O)CC2 226093665 SKTMLYXQVZINGL-UHFFFAOYSA-N 397.272 4.189 0 40 GIAB CC(C)(Oc1nn(-c2ccccc2)cc1Cl)C(=O)NCCc1ccccc1 227159100 KGYZBKJYIIHBIS-UHFFFAOYSA-N 383.879 4.042 0 40 GIAB COC(=O)[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC12CCCC2 256052698 OICLRYMLVGSWIH-DEOSSOPVSA-N 391.467 4.401 0 40 GIAB Cc1cc(OC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)nc(C)n1 390826154 DBDNEUDOTLZUND-UHFFFAOYSA-N 399.560 4.206 0 40 GIAB Cc1ccc2c(c1)CC[C@@H](c1nc(-c3ccccc3OCCN(C)C)no1)O2 585084177 DOSDBSMUZRUYHE-FQEVSTJZSA-N 379.460 4.052 0 40 GIAB Cn1nc(C(F)(F)F)cc1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 639404165 WXWNAMAAQYBDPK-GOSISDBHSA-N 386.377 4.206 0 40 GIAB Cc1ccc(C(=O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 642610482 PWEBJOZPLUHSQG-QHCPKHFHSA-N 398.462 4.383 0 40 GIAB CCN1N=C(S(=O)(=O)c2ccc(C)cc2)[C@H](C)n2ncc(-c3ccccc3)c21 1548338280 ZPHWYCTWNRUYFZ-INIZCTEOSA-N 394.500 4.047 0 40 GIAB Cc1ccccc1NCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 701920 YXTIBCSEWHZUEM-SNDHGLFQSA-N 394.474 4.257 0 40 GIAB COc1ccc(CN(C(=O)c2cc(-c3csc(C)n3)cn2C)C2CC2)cc1 32841683 CTKDDSMBJOBVRY-UHFFFAOYSA-N 381.501 4.270 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1Cl 3304295 JUUXRNCGRDRVIQ-UHFFFAOYSA-N 387.741 4.343 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)o2)c1 4169659 XLKCOBDLYFYTGJ-HZPDHXFCSA-N 389.521 4.147 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccc(Br)cc3)on2)cc1 4880580 GXCPPLPDRUVCKR-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB OCCN(C(=S)Nc1cc2ccncc2c2ncccc12)C1=CCCC=C1 6045370 JIZHJJGAMNCDJT-UHFFFAOYSA-N 376.485 4.008 0 40 GIAB COc1ccc(NC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 6479859 HATWYNSLUZEXAE-UHFFFAOYSA-N 395.480 4.230 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1 21896680 BECZDDHKKCIYIE-JOCHJYFZSA-N 399.494 4.299 0 40 GIAB CC(=O)O[C@@H]1C=C2O[C@@](C)(CC1)[C@H]1CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]1[C@@H]2C 8618938 WUKVLOYVYZNWAP-VABTYMRFSA-N 390.520 4.395 0 40 GIAB Cc1ccc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1 8903734 IUMKLTYYRMCXAM-UHFFFAOYSA-N 384.457 4.187 0 40 GIAB CCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1ccc(OC)c(O)c1)CC3=O 12296702 RBIITSDTMQKQQN-KRWDZBQOSA-N 380.396 4.085 0 40 GIAB biogenic O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1ccc(Br)cc1 956945 JHMIVCAMSRQTIJ-UHFFFAOYSA-N 381.229 4.098 0 40 GIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(Oc2ccccc2)cc1 23312415 AXFOHGBEAOPENS-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Cl)c3)C2=O)cc1 1008086 FLAAMFKIXJGUHK-YBEGLDIGSA-N 386.860 4.323 0 40 GIAB COc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1Br 1017808 OLFWMMYXKIZREM-ZDUSSCGKSA-N 391.261 4.123 0 40 GIAB Cc1cccc(C)c1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 19943455 HZAVQCAQSGEVPX-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)nc1 106617397 MRKDMJFWEWPUJK-WMZHIEFXSA-N 385.423 4.095 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)c1c[nH]c(=S)n1-c1ccccc1 12589209 GHTYLBRULMYPPU-UHFFFAOYSA-N 393.390 4.363 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)s1 3293696 ZZYJOOHJYXGHGY-GXTWGEPZSA-N 376.551 4.377 0 40 GIAB CCOC(=O)c1c(NC(=S)NC(=O)C2CCCCC2)sc(C)c1CC 3244974 IMOPVTSIYJTQCV-UHFFFAOYSA-N 382.551 4.189 0 40 GIAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 108858415 UWLGWJGVHCNACG-JYJNAYRXSA-N 385.460 4.036 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)[C@H]1CC(O)=Nc2c(-c3ccccc3)cnn21 35684672 CPQLZYAMDPNJKM-CQSZACIVSA-N 386.333 4.139 0 40 GIAB CC(C)(C)OC(=O)N1[C@H]2C=CC=C[C@H]1[C@@H]1C=CC=C[C@@H]2N1C(=O)OC(C)(C)C 104277666 ABPILFDFGLFZDL-XSLAGTTESA-N 386.492 4.201 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C 60154437 FELPJYAGTJHWTQ-LLVKDONJSA-N 390.402 4.346 0 40 GIAB Cc1cc(NC(=O)Cn2ccc(=O)c3ccccc32)ccc1Oc1cccnc1 58424984 DRZIORKMYOKEIG-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(SCc2cscn2)cc1 12998868 IDWXBSDBOPEQGA-UHFFFAOYSA-N 398.509 4.436 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1 12981499 ZKCNDQSQISXVBX-UHFFFAOYSA-N 396.468 4.308 0 40 GIAB Cc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 409169796 RNCUGQQLOQSJMJ-UHFFFAOYSA-N 398.488 4.206 0 40 GIAB O=C(c1cnc2ccccc2c1Nc1ccc(F)c(F)c1)N1CCSCC1 64471776 XAZBZMRQDGTLGX-UHFFFAOYSA-N 385.439 4.446 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 24073165 UAIIKFPRFIAGJT-UHFFFAOYSA-N 392.279 4.352 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccccc1 9548069 JWTQLRCRPHDYHV-OPATVPMHSA-N 383.447 4.207 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)NCCCOC2CCCCC2)c(OC)c1 9513892 JKTAGXSHFBDUPX-HXUWFJFHSA-N 390.524 4.290 0 40 GIAB Cc1nc2ccc(NC(=O)CCn3cnc4sc(C)c(C)c4c3=O)cc2s1 14851264 XDUYEXWYABXRDT-UHFFFAOYSA-N 398.513 4.022 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 15092361 MIBPAFKNQNITMI-OAHLLOKOSA-N 384.907 4.216 0 40 GIAB COc1ccc(-n2c(SCc3ccon3)nnc2-c2ccccc2)cc1OC 5939708 PNYVMDLWPUKKKN-UHFFFAOYSA-N 394.456 4.232 0 40 GIAB Cc1nn(C)c(C)c1[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1 80338294 LWXGHKXDFWSRBV-QGZVFWFLSA-N 389.525 4.259 0 40 GIAB Cc1ccnc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c1 27970047 RHWZJJPLSMGBTJ-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB COc1ccc(C)cc1NCC(=O)N[C@H](C)c1ccc(Br)cc1 9314505 QBRPXPIFWVRVRJ-CYBMUJFWSA-N 377.282 4.055 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCCN(c4ncccn4)C3)ccc21 9423599 BIPKQEUBSKWKJF-KRWDZBQOSA-N 399.498 4.460 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16741854 NOOPSSXSXNSZOI-UWJYYQICSA-N 389.451 4.134 0 40 GIAB CC(C)N(C(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1)C(C)C 8255912 YBOHYAAQICKDCT-ZDUSSCGKSA-N 378.567 4.468 0 40 GIAB Cc1nc(CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)no1 71858583 NMOYVKHXHXPBQG-GZTJUZNOSA-N 394.431 4.194 0 40 GIAB O=C([C@H]1CCCN(Cc2cccnc2)C1)N1CCC(CCc2ccccc2)CC1 69443200 HGVLHJLNTZUMJY-DEOSSOPVSA-N 391.559 4.165 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl 9884662 PSFWCBYVDNMQJO-HNNXBMFYSA-N 385.895 4.461 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(-c2ccccc2)nn1 79055679 ITCZJXVPLJISQV-OAQYLSRUSA-N 384.439 4.046 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20038686 NJSBYTDBGQPFMT-OGECGYFKSA-N 398.934 4.355 0 40 GIAB CCC(=O)Nc1cc(OC)c(C(=O)OCC(=O)c2ccc(C)cc2)cc1Cl 409182055 HVQQJISHTXSQMW-UHFFFAOYSA-N 389.835 4.045 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1C 408666005 ZUVXKZYCGCQUMZ-RDJZCZTQSA-N 399.874 4.124 0 40 GIAB O=C(C1CCCCC1)N1CCN(Cc2ccccc2)C[C@H](Cc2ccccn2)C1 72353538 VATZLTOXQVBKDH-QFIPXVFZSA-N 391.559 4.165 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccs3)no2)c1 219304804 MCDUNGQDDYTHJO-HNNXBMFYSA-N 385.489 4.149 0 40 GIAB Cc1ccc(CN(C)C(=O)COc2cc(C)c(Br)c(C)c2)cc1 216418033 KUEQLOOWTCVGOO-UHFFFAOYSA-N 376.294 4.412 0 40 GIAB COc1ccc(NC(=O)c2sc(N(C(C)=O)C(C)C)nc2C)cc1Cl 40268679 LGIDXSXTDNMPBX-UHFFFAOYSA-N 381.885 4.127 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl 225069263 JMZSTAUIYDXGCT-UHFFFAOYSA-N 395.684 4.493 0 40 GIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)ccc21 225621146 PWZVRBHAYKUPCS-UHFFFAOYSA-N 386.517 4.218 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 222958128 LRPNARCUZUMNIK-QFIPXVFZSA-N 380.532 4.296 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223762181 LMCKSSSIOXBTIE-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NC4CCCC4)s3)c2C)cc1C 44167322 IXIJIYJOBMMYML-UHFFFAOYSA-N 395.532 4.297 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1C(F)(F)F 225956438 PVLNZPOWVISPJZ-UHFFFAOYSA-N 379.378 4.401 0 40 GIAB COc1cc(CN(CCCn2ccnc2)Cc2ccccc2C)cc2c1OCO2 43277698 BNKMPHHDKMWFKA-UHFFFAOYSA-N 393.487 4.021 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224077621 HBRIELWULBDZMD-IBGZPJMESA-N 398.572 4.358 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1c(C)cc2nc(N)sc2c1C 45890281 JFUJYKIJLBIDFL-UHFFFAOYSA-N 375.881 4.475 0 40 GIAB CC(C)CSc1nnc(NS(=O)(=O)Cc2c(F)cccc2Cl)s1 222848836 FAMNJRYFVZGQKV-UHFFFAOYSA-N 395.934 4.021 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccc2ccccc2c1 223627114 JTXKTSLXPQYQIA-HXUWFJFHSA-N 379.456 4.201 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCC1(c2ccccc2)CCOCC1 223982737 HBVOKUJVERWOMI-LJQANCHMSA-N 393.527 4.197 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cnc(-c3ccc(Cl)cc3)nc2)cc1 222606826 GYJZOGJNXAIZNF-UHFFFAOYSA-N 381.819 4.226 0 40 GIAB CN(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cn1 225932292 ZZZKTLZRJHFYBZ-UHFFFAOYSA-N 387.911 4.126 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2c(F)cccc2OC)O[C@@H]2C[C@H](C)CC[C@H]21 257333592 YCFANUASSDYOBN-VEASHMQKSA-N 393.499 4.012 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)cn1 257214970 CODBEDCNQKXHFN-IBGZPJMESA-N 377.444 4.036 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H]2c2c(Nc4cccc(F)c4)n[nH]c2C3)CC1 257280806 OMNBIDFDTJEGOZ-UHEFJODHSA-N 398.482 4.086 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)n1 257333497 YBUPWBZSNYSARG-HXUWFJFHSA-N 379.435 4.475 0 40 GIAB Clc1ccccc1CN1CCO[C@H](c2cccc(Nc3ccccn3)n2)C1 257267612 MIBFLQCPHCXEBD-IBGZPJMESA-N 380.879 4.447 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257320785 VYQHZWLNARXZGY-OKYHRVRZSA-N 395.547 4.059 0 40 GIAB COCc1cccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1 589613831 NVIZEGSASHJYKF-UHFFFAOYSA-N 399.434 4.205 0 40 GIAB O=C(C[C@@H](n1cccn1)C(F)(F)F)N1CCN(C2CC2)c2ccc(Cl)cc21 622847539 ZACOCURPUDLWKK-MRXNPFEDSA-N 398.816 4.046 0 40 GIAB Cn1cc(-c2ncccc2NC(=O)N2CCC[C@@H](c3ccc(F)c(F)c3)C2)cn1 626530281 FTOTYTWUSXOTRN-OAHLLOKOSA-N 397.429 4.172 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@]3(CCCN3c3ncnc4ccsc34)CC2)o1 585100651 RTTXRURCUHUYIO-OAQYLSRUSA-N 396.516 4.258 0 40 GIAB Cn1cc(NC(=O)N[C@H](CN2CCCC2)c2ccccc2)c(-c2ccccc2)n1 502173212 MXZKAKRFQHVJKL-HXUWFJFHSA-N 389.503 4.046 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ccn(C(F)F)n2)CN1c1ccc(F)cc1 1615121497 OGAUEDYTXBBSMN-HXUWFJFHSA-N 392.425 4.081 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=O)n2CCc1ccccc1)c1ccccc1 5001862 NYPGTJZIXVMKMO-QGZVFWFLSA-N 385.467 4.063 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnnn1-c1cccc2ccccc12 5016242 DCHOLQCOCYAAEP-UHFFFAOYSA-N 389.484 4.109 0 40 GIAB CCOP(=O)(OCC)[C@H]1CCCN2CCc3cc(OC)c(OC)cc3[C@H]12 5395555 UEELLPKZJAUWGO-RBUKOAKNSA-N 383.425 4.032 0 40 GIAB CC(C)CCCCCCc1ccc(OCCOCCOCCOCCO)cc1 5520992 NTNKBZPTAHSDAB-UHFFFAOYSA-N 396.568 4.257 0 40 GIAB COc1ccc(C2(NC(=O)c3ccc(Cn4cccn4)cc3)CCCC2)cc1 12197654 PLQLJKSNQWJMQS-UHFFFAOYSA-N 375.472 4.139 0 40 GIAB COc1ccc(OC)c(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)c1 13992653 MSHCVEXTBSWALB-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 16071144 SRBADLUPWPRJEA-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CC(C)C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 19694532 VFRYYSKQGVVCNK-INIZCTEOSA-N 386.927 4.225 0 40 GIAB COc1ccc(SCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 19932997 QHMCENZNQCSSBN-UHFFFAOYSA-N 390.936 4.098 0 40 GIAB O=C(O[C@@]1(c2nccc3ccccc23)C(=O)Nc2ccccc21)c1ccccc1 4963969 NLXGUYUPJOFWEE-DEOSSOPVSA-N 380.403 4.288 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccncc2)C1 19529179 MNSXZKGIMHTENX-SANMLTNESA-N 399.538 4.320 0 40 GIAB O=C(Oc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1-c1ccccc1 6078115 YIRPMNBUFBDHNX-UHFFFAOYSA-N 384.391 4.487 0 40 GIAB Cc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc3c2=O)cc1 1889046131 IFMUQRZZDNFNCR-UHFFFAOYSA-N 379.431 4.107 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3ccccc3c2=O)cc1 2692191 NTBVVBFIRRORPB-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB Cc1cccc(N2C[C@](O)(c3ccc(Br)cc3)[N+]3=C2CCCC3)c1 4086839 CGTFXLGAGQUUDZ-FQEVSTJZSA-N 386.313 4.018 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)c1 4120066 PHKBFIYNGKQKFX-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)NCc3ccccc3Cl)[nH]2)cc1 8770276 OFFCTDOKQSNFEY-UHFFFAOYSA-N 387.892 4.147 0 40 GIAB CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21 8962452 ATADPVHHVICGLK-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB Cc1cccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1 9037200 IWRVAZTYMZSHON-UHFFFAOYSA-N 390.508 4.436 0 40 GIAB CCCn1cc(C(=O)Nc2ccc(C)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661518 ZPWBYJNXAPFEGZ-UHFFFAOYSA-N 386.455 4.110 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(C(=O)Nc3ccccc3F)CC2)nn1 1775970176 FMJGSGCRBLAAFN-UHFFFAOYSA-N 386.471 4.236 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944391 GSGPMFUXKIITEJ-LLVKDONJSA-N 392.912 4.087 0 40 GIAB c1ccc(-c2nnc3n2[C@H](CSc2ccc4c(c2)OCCO4)CS3)cc1 40063050 IJHRQNFHKDXVSB-CQSZACIVSA-N 383.498 4.155 0 40 GIAB Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c(C)n1Cc1ccco1 40072308 OJKPOLRLEBLCJB-UHFFFAOYSA-N 391.471 4.121 0 40 GIAB O=C(CCSc1nc2ccccc2s1)NCc1ccnc(N2CCCC2)c1 40052561 QANKXZLXJNDOHW-UHFFFAOYSA-N 398.557 4.090 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2)C3=O)cc1 20095906 LJRCYGCSPCXNJV-UHFFFAOYSA-N 398.418 4.251 0 40 GIAB Cc1ccc(C[C@@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C)cc1 100147897 ZZGPXIHGYQSFIV-GUYCJALGSA-N 377.362 4.262 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccccc1SCc1cscn1)c1ccccc1 30710731 NHBBVLFAOPNVGJ-LJQANCHMSA-N 397.569 4.468 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1n[nH]c(=O)c2ccccc12 31335439 HMUXWFMGRLLMPD-SNVBAGLBSA-N 376.243 4.063 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 20401045 IDBXPOVIOKCOEP-INIZCTEOSA-N 393.270 4.245 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@@]32C(=O)Nc3cccc(Cl)c32)cc1 32074706 BIDDRFHTKPBPDH-OAQYLSRUSA-N 392.846 4.123 0 40 GIAB CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C)cc1 976181 DSTGIJQQTBLQAI-UHFFFAOYSA-N 380.473 4.035 0 40 GIAB COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(C(C)=O)cc1)C2=O 1268596 ADLRJVZHUULYAP-UHFFFAOYSA-N 387.391 4.491 0 40 GIAB Clc1ccc(CSc2nc3c(c(N4CCOCC4)n2)CCCC3)cc1 1398493 KAZOGMPFBIIWGP-UHFFFAOYSA-N 375.925 4.138 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1 2190596 WNNUWUFOKCHTRP-UHFFFAOYSA-N 378.906 4.237 0 40 GIAB CCOC(=O)C1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1 3219952 PXVVOBFZCVYVRN-CPNJWEJPSA-N 387.476 4.230 0 40 GIAB O=C(COC(=O)COc1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 3237680 PWTUZDSRNCDWPS-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1OCC 3297400 GMFNNGDZNOXGHL-ZDUSSCGKSA-N 391.851 4.321 0 40 GIAB O=C1/C(=C/NCCc2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 3406364 FQFQXQBSEDATGV-HAVVHWLPSA-N 382.463 4.042 0 40 GIAB COC(=O)c1sccc1Oc1ccccc1NS(=O)(=O)c1ccccc1 3997504 HORCTUBAZGDHHW-UHFFFAOYSA-N 389.454 4.128 0 40 GIAB COc1ccc(-c2nnc3ccc(SCc4ccc(F)cc4)nn23)cc1OC 4165169 WPYRERRLIZZWTH-UHFFFAOYSA-N 396.447 4.240 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 4325637 YGENBAFGJBYNMQ-UHFFFAOYSA-N 381.453 4.281 0 40 GIAB CCCCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1cccs1 4889936 YVRTUICZPRYFSW-OAHLLOKOSA-N 390.471 4.429 0 40 GIAB O=C(NCCc1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 5237457 TWPXGFIFVUEXCS-UHFFFAOYSA-N 395.462 4.076 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc(F)cc2)c1=O 5268946 VOMMZBURMYIKOE-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1OCC 5440702 KEVNNJSZFJAPHH-UHFFFAOYSA-N 382.460 4.172 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)cc1 5505850 FIZRYOBCLPJWPT-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB COC(=O)c1cc(NC(=O)Nc2cccc3ccccc23)cc(C(=O)OC)c1 5675169 RHZPBDIACDOZLX-UHFFFAOYSA-N 378.384 4.057 0 40 GIAB CCCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(=O)[nH]n2[C@H](C)CC 6075894 DMEDOSBUNUBGRY-SJKOYZFVSA-N 375.494 4.360 0 40 GIAB COc1ccccc1C1=Nn2c(Cc3cccc4ccccc34)nnc2SC1 6529190 OLYAVHXSDITSHD-UHFFFAOYSA-N 386.480 4.389 0 40 GIAB CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(F)cc2F)CC(=O)N1 6820060 IMRIYWRXWBCTBU-KRWDZBQOSA-N 377.431 4.498 0 40 GIAB CCCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 6997386 CZZYIAPGJUVGOL-JOCHJYFZSA-N 382.504 4.051 0 40 GIAB biogenic C[C@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(Br)cc1 7004032 SEYQTFAUQUQKPD-AWEZNQCLSA-N 388.309 4.488 0 40 GIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1Cl 7375861 KHGOPWUAZIBFMW-UHFFFAOYSA-N 388.714 4.313 0 40 GIAB CCc1cccc(C)c1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 7400887 DEOBBLDVSNZBBM-HKWRFOASSA-N 399.454 4.441 0 40 GIAB Cn1nc(-c2cccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)c2)ccc1=O 7598208 XMZLATFGSNUMPW-UHFFFAOYSA-N 395.462 4.296 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccc(F)cc2Cl)c1 7717226 ASBXKWMMCRNJQW-SFHVURJKSA-N 392.858 4.272 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1nccnc1-c1nc2ccccc2s1 7922435 PIZNMSCWENHVQK-AWEZNQCLSA-N 388.452 4.007 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 7927184 OJBWWFHFPWXKIX-OAHLLOKOSA-N 378.925 4.330 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c(C)c1 7928081 JHQMGMYKVYTNAY-CQSZACIVSA-N 376.378 4.314 0 40 GIAB NC(=O)Nc1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1 7947903 LKQNIQIWOFIEIA-KRWDZBQOSA-N 383.498 4.088 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1COc1ccccc1 8073026 QBTPCKQCCNRDNQ-UHFFFAOYSA-N 375.424 4.267 0 40 GIAB CN(C)CCCNCc1cc(Br)ccc1OCc1ccccc1 8373845 MYIWUYRHBYDWTA-UHFFFAOYSA-N 377.326 4.069 0 40 GIAB CCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)cc1 8613304 KBMRULHOPKMGBK-QHCPKHFHSA-N 396.531 4.441 0 40 GIAB biogenic COc1cccc([C@@H](CNc2nc(C(F)(F)F)nc3ccccc23)N(C)C)c1 8761939 GTXYVFKWRFHVNT-QGZVFWFLSA-N 390.409 4.372 0 40 GIAB COc1cccc(CC(=O)N(Cc2ccccn2)c2nc3ccccc3s2)c1 8803336 QQXKZEQIFHSISR-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB Oc1ccc(-c2cs/c(=N\Cc3ccco3)n2/N=C/c2ccsc2)c(O)c1 10614107 GWLAHWRMPYABOJ-KTLADEEOSA-N 397.481 4.265 0 40 GIAB O=C(COc1ccccc1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226229 PAZSAYMMLNHKEF-UHFFFAOYSA-N 378.350 4.071 0 40 GIAB CCN(CC)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12526988 KSVGZKHDPKUOBD-UHFFFAOYSA-N 385.471 4.024 0 40 GIAB C[C@@H](OCCCNC(=O)c1ccc(Br)cc1F)c1ccccc1 12553268 POKVEIPDRVGNOF-CYBMUJFWSA-N 380.257 4.486 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1OC 12580981 RXTRHLSNIHCTEP-XMMPIXPASA-N 375.468 4.461 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1Cl 12736700 CMXJHEBMWMKHGR-UHFFFAOYSA-N 381.657 4.242 0 40 GIAB COc1cc(OC)c(OC)cc1CNc1nn2cc(-c3ccccc3)nc2s1 12741629 MDVIPTDLHIRVPD-UHFFFAOYSA-N 396.472 4.096 0 40 GIAB Fc1ccc(OCc2nnc3sc(-c4ccc(Cl)nc4Cl)nn23)cc1 13732759 JOMZAVXIAQTPNZ-UHFFFAOYSA-N 396.234 4.273 0 40 GIAB Brc1ccccc1-c1ccc(CNCCc2nnc3ccccn23)o1 14137413 JRFWAJFBNCIICO-UHFFFAOYSA-N 397.276 4.084 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)COc3cccc4ccccc34)c2C(N)=O)C1 16004393 PXKQZXYJFYPNTG-CYBMUJFWSA-N 394.496 4.143 0 40 GIAB CCc1ccccc1NC(=O)CN(CC)S(=O)(=O)c1ccc2ccccc2c1 16162468 KMNRUQGGKIGEJE-UHFFFAOYSA-N 396.512 4.052 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1cc(-c2cccnc2)c2cnccc2n1 19459523 GVOPBACABNTTFC-OAHLLOKOSA-N 384.439 4.191 0 40 GIAB CCOc1ccc(CC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccncc2)cc1 19532948 FDEUHMRBCJTWMW-OAQYLSRUSA-N 390.487 4.167 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@@H]3c3ccccc3OC)sc2c1 19927496 VTYMZRMMSIMNHP-GOSISDBHSA-N 386.498 4.482 0 40 GIAB CCc1ccc2c(c1)c(C)c(C(=O)N1CCN(Cc3ccccc3)CC1)n2C 20019543 HUMFGHFFEUTPDL-UHFFFAOYSA-N 375.516 4.007 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4OC)c3)nn12 20609635 BKHQNFHLLIOZPT-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB CCc1ccc([C@@H](NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c2cccs2)cc1 23057356 KPWLFEAOUXPYJE-TZIWHRDSSA-N 391.492 4.298 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)NC[C@H](c1ccccc1)N1CCCC1 23738202 LAUCCHHPDACVPK-HXUWFJFHSA-N 375.472 4.217 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(OC(F)(F)F)cc1 24042024 NBGTUEJBSPIAHB-UHFFFAOYSA-N 382.729 4.072 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)NC[C@H](c1ccccc1)N1CCCC1 24556135 LICSFZVQSLREQG-JOCHJYFZSA-N 379.479 4.111 0 40 GIAB O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccccc1Cc1ccccc1 24750705 DEKJEFZBPDRGDF-UHFFFAOYSA-N 391.496 4.264 0 40 GIAB Cc1ccc2oc(C(=O)NC[C@H](c3ccccc3)N3CCCCC3)cc(=O)c2c1 28292270 GEPIKBDPNVURRU-HXUWFJFHSA-N 390.483 4.058 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3)CC2)c1 28333234 USTOMWIULGSVQR-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB CCn1nc(C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)c2ccccc2c1=O 30201366 IZWHHDOREABJIX-UHFFFAOYSA-N 399.878 4.357 0 40 GIAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(F)cc1 32100754 UDVDDEDUKOCYEZ-INIZCTEOSA-N 382.370 4.308 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)OCc1ccc(-c2ccccc2)cc1 32491956 VFAUXCKMZPDGHH-UHFFFAOYSA-N 384.435 4.197 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CCSc1ccc(F)c(F)c1 32744591 JBWUCOISENQNJC-UHFFFAOYSA-N 378.444 4.226 0 40 GIAB Fc1ccc(OCc2nc(CSc3nnnn3-c3ccccc3)cs2)cc1 32774227 DZMROBCKBYBIID-UHFFFAOYSA-N 399.476 4.129 0 40 GIAB COc1cc([C@@H](C)NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)ccc1OCC(C)C 32830889 HCLKQZLXUKBSGT-YJJAZYOBSA-N 387.520 4.303 0 40 GIAB CCCCCNC(=O)c1ccc(Oc2nccnc2N2CCC(C)CC2)cc1 33170779 PBMDCCCSWVGWID-UHFFFAOYSA-N 382.508 4.425 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)N1CCC(CCc2ccc(O)cc2)CC1)c1ccccc1 40050459 STWPZUOBLOGZBR-RTBURBONSA-N 380.532 4.303 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1 44911855 SZHVBUKDGDPLCM-IBGZPJMESA-N 398.478 4.162 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 44933145 TULIAJBVIRCGBA-VQIMIIECSA-N 386.923 4.438 0 40 GIAB Cc1ccn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)n1 55423767 HZFRLYRTXAUBNR-UHFFFAOYSA-N 375.472 4.112 0 40 GIAB CCN(CC)Cc1cccc(CN[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 56184906 OYDBLQLXDWMTDN-HNNXBMFYSA-N 398.576 4.294 0 40 GIAB CCOc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC 57024612 AHSMUGYEUDLUEJ-UHFFFAOYSA-N 381.472 4.449 0 40 GIAB COc1ccccc1NC(=O)CSc1cc(C)nc(-c2cccc(F)c2)n1 67257287 ZPOVVKNAYHFQDI-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB CCOC(=O)C[C@@H](OC(=O)c1ccoc1C)c1cccc(Br)c1 72289699 YHFPPPQDEFAGGX-OAHLLOKOSA-N 381.222 4.202 0 40 GIAB COc1ccc2c(c1)NC1(CCN(C(=O)[C@H]3CC=CCC3)CC1)c1cccn1-2 72346493 BLQAATVUROFTGF-KRWDZBQOSA-N 377.488 4.085 0 40 GIAB O=C(Cc1cccnc1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1 72349401 ZNEJMACDONZPHJ-UHFFFAOYSA-N 389.474 4.155 0 40 GIAB CCn1cc(CN2CCC[C@H](c3ccc(Nc4ncccc4C)cn3)C2)cn1 72353378 JNBDGUIGMPNOLP-IBGZPJMESA-N 376.508 4.125 0 40 GIAB O=C(NC1(c2nc(C3CC3)no2)CCCCC1)c1cc(-c2ccc(F)cc2)n[nH]1 77197386 MFSCDXLMOHVLDI-UHFFFAOYSA-N 395.438 4.066 0 40 GIAB COCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 79473760 QELIUEQZICQRBV-NRFANRHFSA-N 398.547 4.024 0 40 GIAB COCc1c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)sc2ccccc12 83914599 UQJVPXSUPTWBAJ-GOSISDBHSA-N 394.540 4.442 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 90590713 QLUAYHMBZNLIEM-GUOLPTJISA-N 385.773 4.161 0 40 GIAB O=C(CN[C@@H]1CCCC[C@@H]1C(F)(F)F)N[C@@H](c1ccccc1)c1nccs1 95941222 JEPWDFXXBQMFNC-UXLLHSPISA-N 397.466 4.059 0 40 GIAB Cc1cc(NC(=O)C[C@H]2CCCc3ccccc32)ccc1N1C(=O)CCC1=O 95958853 LXDMSFBRCOYAFX-QGZVFWFLSA-N 376.456 4.097 0 40 GIAB CCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1 96037798 ZUQKWHKVGNLEFE-UHFFFAOYSA-N 391.427 4.306 0 40 GIAB O=C1O[C@@H](Nc2nc(-c3cccc(Br)c3)cs2)c2ccc#cc21 102813404 OFIYSVNLOXAQEH-OAHLLOKOSA-N 385.242 4.454 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3cccnc3)N21 222670887 FVAZVMPPMJHMDD-RYGJVYDSSA-N 375.501 4.247 0 40 GIAB COc1cc(CNC(=O)CSCc2ccccc2F)ccc1OC(C)C 222705802 IYGBTIQAWNDYPV-UHFFFAOYSA-N 377.481 4.171 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 223033890 LLGHZBXMCHBTTI-SFHVURJKSA-N 399.878 4.481 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223531448 QIFBTYCORRGMCW-LJQANCHMSA-N 394.559 4.470 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1C 223653491 ZYUAEMWWTBNQIH-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 223984579 JNMVXAMFRUYXQU-UHFFFAOYSA-N 379.547 4.063 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224252088 OYZXPSXSUMYGGI-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225000249 LHFRRUBZHPPMBB-UXHICEINSA-N 396.531 4.014 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(Br)c2)cc1 225264322 JHBIWJVPXOYKLN-GFCCVEGCSA-N 395.322 4.212 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(CC(C)C)OC)ccc1O[C@H](C)CC 225793084 YTBYVQWWIMDVOW-VFNWGFHPSA-N 379.497 4.430 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)c1 242827782 FOPHVHRTJGVSOH-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB CC[C@H](C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1 248170988 SCLJWNBVZQGNIW-MAZHCROVSA-N 380.282 4.312 0 40 GIAB O=C(N[C@H](Cn1nccn1)c1ccccc1)C1c2ccccc2Oc2ccccc21 253394260 AXXYEENAHBWLAE-HXUWFJFHSA-N 396.450 4.073 0 40 GIAB COc1ccccc1OCc1cc([C@H]2CCN(Cc3ccc(F)cc3)C2)n[nH]1 257267975 MJTDCZIJGFFTPQ-KRWDZBQOSA-N 381.451 4.126 0 40 GIAB COC1(C(=O)Nc2ccc(OCCCN3CCC[C@H](C)C3)cc2)CCCCC1 260816978 SWGKOVUOEBTTNG-IBGZPJMESA-N 388.552 4.475 0 40 GIAB Fc1ccc(CN2CCO[C@@H](c3nnn4cc(-c5cccs5)ccc34)C2)cc1 306140571 UXNQDODINLIVCF-LJQANCHMSA-N 394.475 4.170 0 40 GIAB Cc1cc(Br)c(NC(=O)[C@H](C)NC(=O)Oc2ccccc2)cc1C 408997682 GRTNDIDWGRSIDA-ZDUSSCGKSA-N 391.265 4.182 0 40 GIAB Cc1cc(C)n(CC(C)C)c(=O)c1C(=O)N[C@H]1CCCc2c1[nH]c1ccccc21 524733165 AMERRTRYLBDJSO-FQEVSTJZSA-N 391.515 4.410 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3C[C@]34CCOC4)n2)cc1 554790437 HNCVKHWCXGCMNX-UWJYYQICSA-N 376.416 4.275 0 40 GIAB Cc1ccc(F)cc1C1(c2noc(-c3cc4c(cc3F)NC(=O)CC4)n2)CC1 564291634 FLAATUNNLICBRZ-UHFFFAOYSA-N 381.382 4.288 0 40 GIAB COC(=O)[C@@H](CC(F)(F)F)NC(=O)[C@@H](CC(C)C)c1ccc(Cl)cc1 597514681 QVWBZWVNYFPNLE-UONOGXRCSA-N 379.806 4.080 0 40 GIAB CN1C(=O)C[C@@H](c2nc(-c3ccsn3)no2)[C@@H]1c1ccc(Cl)c(Cl)c1 651361496 ZBXFLUAGWHGIQA-OTYXRUKQSA-N 395.271 4.187 0 40 GIAB Cc1cccc(C)c1OC[C@H](NC(=O)N1CCC12CCOCC2)c1ccccc1 683419145 GATYLIRQTDMPQB-NRFANRHFSA-N 394.515 4.388 0 40 GIAB CS(=O)(=O)c1cc(Oc2ccnc(-c3cccc(Cl)c3)n2)ccc1F 1187200169 ZZGYFELJPTXNTL-UHFFFAOYSA-N 378.812 4.132 0 40 GIAB Cc1cc(OS(=O)(=O)c2ccc(Br)cc2)cc(C)c1Cl 1208369398 GSSRDPXZDZDXMU-UHFFFAOYSA-N 375.671 4.487 0 40 GIAB O=C1NC[C@H](C(=O)O[C@@H]2CCc3c(Cl)cc(Cl)cc32)c2ccccc21 1583983382 KFNSMCJTIXQTQI-DOTOQJQBSA-N 376.239 4.051 0 40 GIAB COc1ccccc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 623776 NPMXDTRMGVLOLN-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1cccc(Br)c1 1026676 UBJZXUVRNFZHFK-CFGKVWFZSA-N 383.289 4.086 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1C 2442952 CWSAAHHPOSCAHT-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(CSc1ccc(Br)cc1)NCCc1c[nH]c2ccccc12 2648560 DNXCGYSZIUPHPM-UHFFFAOYSA-N 389.318 4.381 0 40 GIAB Cc1cccc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)n1 2787956 CPONNDMSSXLBIM-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1cccc(Cl)c1Cl 3331435 GCEIEWUEUSWHRW-GFCCVEGCSA-N 395.286 4.224 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)cc1 3334818 ISOUHXKOOVUKNH-MRXNPFEDSA-N 381.520 4.326 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccccc2OC)nc1-c1ccccc1 4031738 LBLIQKPGHMKSNZ-UHFFFAOYSA-N 382.441 4.248 0 40 GIAB Cc1ccccc1-n1nc2c(c1NC(=O)[C@@H](C)Oc1ccccc1)CSC2 4088689 BMEDKSFDJLEABV-OAHLLOKOSA-N 379.485 4.334 0 40 GIAB Cc1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 4491952 MGPTWQCMTCOYGO-NRFANRHFSA-N 393.487 4.408 0 40 GIAB biogenic Nc1c(-c2nc3ccccc3[nH]2)c2nc3ccccc3nc2n1Cc1cccnc1 5207312 PLRAJNMMCYNUQC-UHFFFAOYSA-N 391.438 4.153 0 40 GIAB Cc1[nH]c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc1Cc1ccccc1 5312502 FJKVLRWDNSBLPZ-CYBMUJFWSA-N 386.908 4.477 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)CC1 5346269 SRLWGZMFJVRDQR-BJMVGYQFSA-N 389.421 4.109 0 40 GIAB CN(C)CCn1cnc2c(c1=N)[C@H](c1ccccc1)c1ccc3ccccc3c1O2 5347508 JMVPGTMDXJCBNX-OAQYLSRUSA-N 396.494 4.363 0 40 GIAB Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1cccnc1)N1N=CNC1=N2 5516244 ZMMSQOPCDJDHAT-VXKWHMMOSA-N 397.413 4.025 0 40 GIAB Cc1nc(Cc2nnc(S[C@@H](C)C(=O)c3c[nH]c4ccccc34)o2)cs1 5832845 CYRPFVOONZEZAH-JTQLQIEISA-N 384.486 4.270 0 40 GIAB COc1ccc(Br)cc1N1C(=O)c2cccc3cccc(c23)C1=O 6441649 HVMZTULTBRMNLT-UHFFFAOYSA-N 382.213 4.412 0 40 GIAB O=C(CSc1nc2ccccc2o1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 6880522 DHHODVNPBDZAOH-OAHLLOKOSA-N 393.424 4.484 0 40 GIAB Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1 7015553 CZJDDTJJNMBJFG-UHFFFAOYSA-N 395.427 4.261 0 40 GIAB O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F 7214285 VZOZGXUJAYJHAC-GOSISDBHSA-N 394.471 4.417 0 40 GIAB Cc1ccc(-c2nc(COC(=O)CCn3c(=O)oc4ccccc43)cs2)cc1 7621343 ZJFFBKJMEBIDKR-UHFFFAOYSA-N 394.452 4.160 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 8033625 ZBOFCDXYAYIPNB-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COC(=O)c1cc(CSc2nc3ccccc3c(=O)n2CC(C)C)oc1C 8187847 PTPWRSAYSXIGHW-UHFFFAOYSA-N 386.473 4.033 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCc2ccccc2)cc1 8314177 HQBMNUNIIUFDQA-UHFFFAOYSA-N 392.430 4.115 0 40 GIAB Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=S)Nc2ccccc2)C1 8636060 AGSZLIAGVQOCAV-IEBWSBKVSA-N 389.528 4.283 0 40 GIAB biogenic,in-vitro Cc1nc(COc2ccccc2C(=O)NCc2ccc(Cl)cc2Cl)no1 8980595 QQYPUDZZUKLOQC-UHFFFAOYSA-N 392.242 4.194 0 40 GIAB COC(=O)c1ccc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)cc1 9480432 QMMNKXIEXHYODE-UHFFFAOYSA-N 385.803 4.040 0 40 GIAB COc1ccc(-c2nnc3sc([C@H](C)Oc4ccccc4)nn23)cc1OC 9615178 PWLPBODHQVGRIN-LBPRGKRZSA-N 382.445 4.010 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 9711518 HMLKKQYGCYGZTB-UHFFFAOYSA-N 396.454 4.298 0 40 GIAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)cc1 9925976 ICZQMIPFJNDGKR-QHCPKHFHSA-N 391.492 4.318 0 40 GIAB C[C@H]1Sc2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2NC1=O 9953743 LXRQTIZGQKOEFI-GFCCVEGCSA-N 396.468 4.413 0 40 GIAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccccc1 10037700 LLMOTGODNLVBOU-HUUCEWRRSA-N 398.507 4.393 0 40 GIAB O=C(C[C@@H]1SC(=O)N(Cc2ccccc2)C1=O)Nc1cccc2ccccc12 10152194 GGIOVMKCPWOZLF-IBGZPJMESA-N 390.464 4.433 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cc1 10966057 KUAVSGAUUBWBTB-UHFFFAOYSA-N 385.420 4.169 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cc(-c2ccccc2)[nH]n1 11484008 KGEKLAZGMWFHQK-UHFFFAOYSA-N 389.377 4.086 0 40 GIAB Cc1cc(OCC(=O)Nc2nc(-c3ccc(F)cc3)ns2)ccc1Cl 11913941 ZDJNCRHODCSNQG-UHFFFAOYSA-N 377.828 4.324 0 40 GIAB C[C@@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1ccc(F)c(F)c1 12222726 CTBLVADERMBVDW-JTQLQIEISA-N 383.320 4.152 0 40 GIAB CC1CCN(CCCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1 12240096 KALQFKCUSDLROJ-UHFFFAOYSA-N 394.548 4.196 0 40 GIAB Cc1nccc(-c2cccc(-c3noc(CN4C[C@H]5CCCC[C@@H]5C4)n3)c2)n1 12337249 QPTHWYBEJNJWGN-RTBURBONSA-N 375.476 4.124 0 40 GIAB COc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)c(Cl)cc1O 12345394 ZUTGDSGQCZYNDX-QRTHJKPMSA-N 391.870 4.208 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(-c2csc(CC(=O)NCc3ccco3)n2)cc1 12736344 LMPOQOWRAASDIC-UHFFFAOYSA-N 397.500 4.247 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2nc3ccccc3s2)s1 12756016 WHKVNPXXAAXHBJ-UHFFFAOYSA-N 392.465 4.447 0 40 GIAB COc1ccccc1CN(C)C(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 12777787 HHXNHQFOVGXSAB-UHFFFAOYSA-N 398.484 4.108 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)NC1CC1 12820949 AFRBLIFWJMWJBC-UHFFFAOYSA-N 394.418 4.328 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(F)c(F)c1 12867505 IRVSHKBMCIQYAT-OJXHRBAXSA-N 398.453 4.094 0 40 GIAB COc1ccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)cc1OC 12937496 QYXGBICNHDHQQH-UHFFFAOYSA-N 376.412 4.356 0 40 GIAB O=S(=O)(NCc1ccccc1OC(F)F)c1cc(Cl)ccc1Cl 13001707 PVKTUMYPGNLOJB-UHFFFAOYSA-N 382.215 4.073 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1OC 13096768 TZJRPTKKVPGIGB-UHFFFAOYSA-N 383.366 4.003 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 13408477 CQNXXURIGGLIOE-FTQGCKHGSA-N 376.537 4.281 0 40 GIAB biogenic,in-vitro Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccc(N(C)C)cc4)nc32)n1 13689677 RWAJVOSSAQIQNH-UHFFFAOYSA-N 397.486 4.121 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713351 QUXVSLAWTYGLER-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=C1Cc2cc(-c3csc(NCc4ccc(F)cc4)n3)cc3c2N1CCC3 14237093 HZKUQXQEYRKMSM-UHFFFAOYSA-N 379.460 4.397 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(O)c3c(C)cc(C)nc3n2)c1 15390657 LKWOWDDYHJLWPM-AWEZNQCLSA-N 382.489 4.083 0 40 GIAB COc1cc(OC)c(Nc2cc(C)nc3nc(-c4ccco4)nn23)cc1Cl 15780263 UREKQDYZIAYZOG-UHFFFAOYSA-N 385.811 4.107 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC[C@H]3C)cc2)c1C 15796640 NSWREYJTQRUKRY-MRXNPFEDSA-N 386.517 4.119 0 40 GIAB CCOC(=O)C1=C(SCCC(=O)c2ccccc2)Nc2ccccc2OC1=N 16682528 SZTQZUMAVMTZRZ-UHFFFAOYSA-N 396.468 4.249 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 16780375 IWLRFWFCIKPUME-UHFFFAOYSA-N 390.531 4.261 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(CN2CCOCC2)cc1 18080909 HFCGPCXLSUYOOM-UHFFFAOYSA-N 397.475 4.034 0 40 GIAB c1ccc(CCN(Cc2ccccc2)Cc2nnnn2C2CCCCC2)cc1 19371150 CEDSBVAKUISJNP-UHFFFAOYSA-N 375.520 4.423 0 40 GIAB O=C(C1CC1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373063 YPMSYNHLOVHUGY-IBGZPJMESA-N 399.498 4.398 0 40 GIAB CCOCc1cc(CN2CCC[C@@H](c3cc4ncccc4[nH]3)C2)ccc1OC 19531141 MRXUGFQSTBZQLT-GOSISDBHSA-N 379.504 4.488 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Sc2ccc(OC)cc2)cc1OCC 20107242 URLMUXRZAXXJGH-OAHLLOKOSA-N 389.517 4.290 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)cc1 20723303 GOIIFUULQPIFPU-QGZVFWFLSA-N 376.416 4.039 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)OCc1cc(-c2cccs2)on1 22018444 DEZHDKUNWNRZMT-UHFFFAOYSA-N 387.442 4.191 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc(CN2CCCCC2)cs1 22238214 LUXZJHPVZJZBAX-AWEZNQCLSA-N 393.940 4.497 0 40 GIAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccccc1Br 22480218 IPEQZAGRGIIMEL-UHFFFAOYSA-N 388.183 4.277 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1 23973629 WHTPYJXOZLGTNU-QFIPXVFZSA-N 380.532 4.096 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24572611 QXGMKNWRIGBDFK-UHFFFAOYSA-N 389.421 4.444 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)cc2F)cc1 24927827 CMXOHLPPZSNIDK-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB CC(=O)N[C@@H](C(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(C)C 25301911 WJOKSOGCQRPOQU-LJQANCHMSA-N 392.858 4.157 0 40 GIAB Cc1cc(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)sc1C 30649465 YYTYCRXYKDPZKF-UHFFFAOYSA-N 387.530 4.039 0 40 GIAB C[C@H](NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1ccc(-c2ccccc2)cc1 32674615 XPGMNNJSBYGTDL-LAUBAEHRSA-N 376.500 4.322 0 40 GIAB COc1ccc(NC(=O)c2cc(Cl)ccc2F)cc1N1CCCCC1=O 32924864 JHANRNJEDSNDSU-UHFFFAOYSA-N 376.815 4.257 0 40 GIAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4ccccc4)cn1c23 33089178 XKMZOEKHJVZUGJ-LLVKDONJSA-N 383.245 4.133 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(C)[nH]c4ccccc34)C2=O)o1 38172631 KYDXWSGVFRBDOF-RQZCQDPDSA-N 396.424 4.092 0 40 GIAB CN(C[C@@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1)C(=O)OC(C)(C)C 39563751 RUUUMLBYHGSYNO-AWEZNQCLSA-N 381.904 4.451 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(OC)cc4)c32)cc1 40310158 AWWKBXCQZDKHRU-QGZVFWFLSA-N 392.411 4.316 0 40 GIAB biogenic CC[C@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(OC)cc1 44936233 ARYQIIRDHCXNGX-UGKGYDQZSA-N 384.495 4.314 0 40 GIAB CC(C)OCc1ccc(CNC(=O)c2cc(F)ccc2Br)cc1 49133595 ILBCSTRJGDZDMU-UHFFFAOYSA-N 380.257 4.443 0 40 GIAB COc1ccc(F)cc1[C@@H](C)N[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 56183917 OCDQSHAZTSBSPS-GHMZBOCLSA-N 375.469 4.161 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccccc2F)CC1 57024297 OGYPTYFZUNWBKD-CYBMUJFWSA-N 396.293 4.282 0 40 GIAB C[S@](=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 57659373 DKNDTNSCLDXJCR-HHHXNRCGSA-N 377.509 4.309 0 40 GIAB COc1ccnc(Sc2nnc(-c3ccccc3)n2-c2cccc(C)c2)n1 58614897 KSBSZYSDQZBCKC-UHFFFAOYSA-N 375.457 4.193 0 40 GIAB CCN(C[C@H]1CCOC1)C(=O)Nc1ccc(Sc2nc(C)cs2)cc1 63162648 CAGFIVSJTLSBRL-CQSZACIVSA-N 377.535 4.493 0 40 GIAB CCc1nc(C)c(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)s1 64897113 NACBCUFDIQLUBD-UHFFFAOYSA-N 375.475 4.037 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(NCc3cn4ccc(C)cc4n3)c2c1C 65626927 GQAVPLMFLSZKGV-UHFFFAOYSA-N 395.488 4.053 0 40 GIAB CC(=O)Nc1cc(NC(=O)c2nc(-c3cccs3)oc2C)c(F)cc1F 66286199 NSRMVBIGDQMNCK-UHFFFAOYSA-N 377.372 4.200 0 40 GIAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccco4)nccn3n2)cc1C 67289661 WTIIOJHSWAIFTQ-UHFFFAOYSA-N 392.484 4.015 0 40 GIAB C/C=C/c1ccc(OC[C@H](O)CN(C)Cc2ccc(Cl)cc2)c(OC)c1 68845900 IEQBSAQQXYXRFJ-VZSQWMKGSA-N 375.896 4.253 0 40 GIAB Cc1ccc(OCCCNc2ncc(-c3cnccn3)c(-c3ccco3)n2)cc1 72338707 KHZIETUBWQUSFW-UHFFFAOYSA-N 387.443 4.383 0 40 GIAB CCOc1ccccc1C(=O)NC[C@@](C)(O)c1ccc(-c2ccccc2)cc1 77184098 LDIVZSIITJOXEV-XMMPIXPASA-N 375.468 4.390 0 40 GIAB O=C(C[C@H]1OCCc2ccsc21)Nc1c2c(nn1-c1ccccc1)CCC2 89853243 FNKVVHACFKVJIF-GOSISDBHSA-N 379.485 4.065 0 40 GIAB O=C(Nc1ccc(I)cc1)N1CCC(Cl)=C(Cl)C1 95466998 HQQFNMCQXJCBGS-UHFFFAOYSA-N 397.043 4.218 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)C3CCCC3)CC2)c2ccccc21 96242365 CNWWUSXILFPXJY-HXUWFJFHSA-N 396.575 4.483 0 40 GIAB Cc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc1 96401175 FFBBPCCHVLILAX-LGMDPLHJSA-N 386.451 4.062 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)c1 102692254 MIIQIGDVJVVLPG-BHIFYINESA-N 384.435 4.046 0 40 GIAB COC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 105819541 QZRNZOJWOBDCPV-YIQZXQSLSA-N 387.435 4.440 0 40 GIAB CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)CC1 168513936 BLQRPBJXYGOMQZ-UHFFFAOYSA-N 397.519 4.333 0 40 GIAB O=C(NCc1ccc([C@H](O)c2ccsc2)s1)Nc1c(F)cccc1F 207968035 NNKDOQBZQFTXOD-MRXNPFEDSA-N 380.441 4.491 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](Cc3nc(-c4ccccc4C)no3)C2)s1 220806929 WUXQXFNETICSEP-MRXNPFEDSA-N 396.516 4.213 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223048414 GXAFBYLCDQPXJD-NRFANRHFSA-N 398.572 4.172 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 223069378 PPXRONSWEHAZCE-SFTDATJTSA-N 393.512 4.351 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223770649 HHBQIZHEOJDTMS-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C 223877796 ZNJRRGWADGKMIG-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@@H]3CCCO3)o2)cc1 224916643 UVPYBQKWLIMRNR-SFHVURJKSA-N 392.455 4.316 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCc2ccc(OC(C)C)cc2)c1C 225447188 HGTHVXCXWNZNIP-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225618692 QKQRDVLFHOXZBV-GCJKJVERSA-N 376.541 4.331 0 40 GIAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225699554 QRABNTMUUDEWQJ-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3CCCC[C@@H]3C)c(C)cc2N)cc1OC 226331406 XKBCBFYRIKXVSY-HNNXBMFYSA-N 383.492 4.226 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccnc(OC4CCOCC4)c3)c2)cs1 253400707 LNCNHXFJQYVEDU-UHFFFAOYSA-N 395.484 4.324 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@@H]2CCN(C)C[C@H]2C)cc1 253601978 GXMKKOPDYDOBIS-OXQOHEQNSA-N 383.536 4.383 0 40 GIAB CN(C)c1cccc(CC[C@@H]2CCCCN2C(=O)c2cnc3ccccc3c2)n1 257329900 XLYWVRHAKQGGHF-NRFANRHFSA-N 388.515 4.323 0 40 GIAB Cc1cc(NC(=S)NCCCN2CCC[C@H](C)C2)ccc1Br 260737695 NHIWLKWIWLRYSQ-ZDUSSCGKSA-N 384.387 4.166 0 40 GIAB CC(C)[C@H]1N(C(=O)Nc2cc(F)c(OC(F)F)cc2F)CC12CCOCC2 563692597 SJAJLTLYDARACH-OAHLLOKOSA-N 390.377 4.235 0 40 GIAB COc1ccc(-n2ncc3c(N)c4c(nc32)C[C@@H](c2ccccc2C)CC4=O)cc1 618256644 KQPGCVUSHIUJJW-OAHLLOKOSA-N 398.466 4.232 0 40 GIAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(O)(Cc1nc(C(C)(C)C)cs1)C2 669371697 QROGPIYPWXLZPH-KBPBESRZSA-N 380.554 4.276 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl 1192395459 IPGPAQLZLJANOZ-KRWDZBQOSA-N 396.295 4.159 0 40 GIAB CCCN1CC[C@H]2CC(=O)Nc3cc(C4CCOCC4)ccc3OCC[C@H]2C1 1534646394 JGUGSBXQJIUCRI-PMACEKPBSA-N 386.536 4.040 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)COc2ccc(Cl)cc2Cl)c1 1889179519 FIFLXWGHVCRURA-XYPWUTKMSA-N 394.302 4.272 0 40 GIAB O=C(Nc1ccc2cn[nH]c2c1)c1nc(-c2cccs2)n(-c2ccccc2)n1 29373834 NLFSFEKPSZIUHK-UHFFFAOYSA-N 386.440 4.124 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102175137 XHQLPICLBCPDMP-FMERGGRFSA-N 395.474 4.376 0 40 GIAB O=C(OCc1cc(-c2ccccc2)on1)c1ccc(OC[C@@H]2CCCO2)cc1 32745223 KINVILTUJVMASQ-FQEVSTJZSA-N 379.412 4.256 0 40 GIAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(OC(C)=O)OC(C)=O 4026636 LMOAKIHOZGZJJD-MLNNCEHLSA-N 386.488 4.374 0 40 GIAB CC(=O)NC1CCN(C(=O)c2cc(C)c(-c3cccc(Cl)c3)s2)CC1 102248062 RETDKPBPGPUUFE-UHFFFAOYSA-N 376.909 4.118 0 40 GIAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4104877 BIFACLOIZIKJPO-DKSCOYDSSA-N 384.516 4.433 0 40 GIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccccc1C(C)C 6333114 KWZSLWRMJZGQQG-UHFFFAOYSA-N 391.562 4.178 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)CSc2ccc3ccccc3c2)[C@@H]1C 6824498 FJCSVQZUHSWFGM-RZQQEMMASA-N 385.529 4.416 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1nc(-c2cc(F)ccc2F)cs1 6837721 WBTCGKHENPJCGR-UHFFFAOYSA-N 388.395 4.041 0 40 GIAB CN(CCc1ccccc1)c1ncc(-c2ccc(F)cc2)c(-c2nccn2C)n1 57775087 QEZUBCRPJJTCBF-UHFFFAOYSA-N 387.462 4.362 0 40 GIAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 10359535 FLIXKKVGEVWOTP-UHFFFAOYSA-N 394.496 4.367 0 40 GIAB CC(C)c1noc(CCCC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n1 46935468 CNQPKHFUWAMPFK-SFHVURJKSA-N 398.551 4.064 0 40 GIAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(C)=O)cc1 22145518 JPUUNEHVHGRFTD-MRXNPFEDSA-N 381.501 4.326 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccc1OC 787085 GMBJMXSFOZUZET-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)c(OC)c1 21595517 HSZALDVOPXUXHA-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1cc(C)c(NC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)c(C)c1 24484788 CIODRHZKJCPLTR-UHFFFAOYSA-N 377.492 4.002 0 40 GIAB COc1cccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 100419840 OYNIKFUSOVXHLH-WOJBJXKFSA-N 383.467 4.151 0 40 GIAB O=C(CSc1ncnc2ccccc12)NCCc1ccc(Cl)cc1Cl 3294981 VGVRXNMKFZQQLF-UHFFFAOYSA-N 392.311 4.388 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccc(N2CCCC2=O)c1 8324025 NBMSJOZFHICMTD-UHFFFAOYSA-N 378.428 4.107 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n1 12643394 PGGSHBHQLCARHG-TXEJJXNPSA-N 394.928 4.015 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)NCCc2cccc3cccnc23)n1 44208505 NMLGRSRIPMBMIR-UHFFFAOYSA-N 385.471 4.402 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cccc(C)c2C)N2CCCCC2)cc1 27581816 FMDNDZPFANJFRS-QFIPXVFZSA-N 380.532 4.334 0 40 GIAB CCOc1ccc(NC(=O)CN[C@H](C)c2ccccc2Br)cc1 12864692 WTYZCPXHZNLDEO-CYBMUJFWSA-N 377.282 4.137 0 40 GIAB CCn1nc(NC(=O)c2cc(OC)cc(OC)c2)c2cc3cc(C)ccc3nc21 2441277 BDOOZJNBBRWWIA-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB CC[C@@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1 2457398 GENAWVOEGWVITF-NRFANRHFSA-N 385.533 4.013 0 40 GIAB Cc1c(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)oc2ccccc12 12854028 JGBBISTXCZXTGI-LBPRGKRZSA-N 389.502 4.159 0 40 GIAB CC(=O)N[C@H](CC(=O)N(C)Cc1ccc(Cl)cc1Cl)c1cccs1 11507718 WFTLUYAJICDCOU-OAHLLOKOSA-N 385.316 4.281 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CC)c1ccccc1 12994054 HMMPUKNYPSBMHH-IBGZPJMESA-N 395.528 4.118 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)SCc2nc(-c3ccccc3C)no2)cc1 13014876 LVDQONOODFUXDR-CQSZACIVSA-N 383.473 4.314 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3csc(-c4ccccc4)n3)n[nH]2)cc1 28246540 PDFNVMAGECMQNW-UHFFFAOYSA-N 390.468 4.139 0 40 GIAB O=C(NC1CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1 64676663 JSHYXDHKEHUZPF-UHFFFAOYSA-N 381.867 4.045 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N(C)Cc3ccccc3)n2)cc1 5179944 NBJFCZMOEZZXLK-OAHLLOKOSA-N 380.517 4.173 0 40 GIAB O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2 4302356 QYCGHCGVHINPBT-LEOXJPRUSA-N 383.463 4.423 0 40 GIAB COc1cc2c(cc1NC(=O)c1ccccc1S(C)(=O)=O)oc1ccccc12 6394003 RHSDLRQUQLSTED-UHFFFAOYSA-N 395.436 4.250 0 40 GIAB O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1ccc(Cl)cc1C(F)(F)F 5322462 HRCSKAGOHTZFHO-HNNXBMFYSA-N 380.753 4.252 0 40 GIAB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2)c1ccco1 5561869 KKFDCDGRHWRAJJ-QZTJIDSGSA-N 385.427 4.270 0 40 GIAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1 4704253 VGWKSDGZQUGTLC-UHFFFAOYSA-N 378.403 4.146 0 40 GIAB O=c1c2ccccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccc1 6815779 XTFHFWWOXSNNBS-UHFFFAOYSA-N 394.833 4.052 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N[C@H](C)CCc3ccccc3)n2)cc1 5985193 QYTNOSKHHWCQMW-MRXNPFEDSA-N 394.544 4.264 0 40 GIAB C[C@@H](SCc1ccc(Cl)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026007 SYSINNOSIZNOBM-GFCCVEGCSA-N 383.922 4.216 0 40 GIAB Cc1cc(=O)c(C(=O)NC(c2ccccc2)c2ccccc2)nn1-c1ccccc1 7461406 SNLZQGHGZNXLAV-UHFFFAOYSA-N 395.462 4.060 0 40 GIAB O=C(OCCOc1ccccc1Cl)c1cc(=O)c2cc(Cl)ccc2o1 7761795 PTRDZHMECYUYLH-UHFFFAOYSA-N 379.195 4.336 0 40 GIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 8193008 QPIRAJQGZIGGCW-UHFFFAOYSA-N 395.684 4.251 0 40 GIAB O=C(/C=C/c1nc2ccccc2o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8232607 RUTVWHDSBADSLP-DOJUMQAQSA-N 390.439 4.366 0 40 GIAB COc1ccccc1-c1nnc(SC[C@@H]2CC(c3ccc(F)cc3)=NO2)o1 96006595 XEDADVABTLKEQP-AWEZNQCLSA-N 385.420 4.170 0 40 GIAB Cc1cnc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)s1 9340355 YJBMQNYLCDSFQF-UHFFFAOYSA-N 382.441 4.411 0 40 GIAB COc1ccc(NC(C)(C)c2nnnn2-c2cccc(C(F)(F)F)c2)cc1 9434394 QDMVWBRIFIAMMP-UHFFFAOYSA-N 377.370 4.037 0 40 GIAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCc1ccccc1F 9582499 BZMYWMLKOMNFRT-UHFFFAOYSA-N 384.480 4.219 0 40 GIAB CC(C)Cc1noc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)n1 71889677 PLXYWFUQMBCVCN-QGZVFWFLSA-N 393.491 4.088 0 40 GIAB CCOc1ccc(-c2nnc(-c3cnc4onc(C5CC5)c4c3)o2)cc1OC 71890660 WDYHDGQDKPMGQZ-UHFFFAOYSA-N 378.388 4.225 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1 72275409 HTMKJNLNRURWSH-UHFFFAOYSA-N 391.880 4.358 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(-c2ccccc2)ns1 84224557 HIFIUWCMBZFRRF-UHFFFAOYSA-N 379.485 4.138 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O 409208075 APUKFSLKZRQULP-LDADJPATSA-N 399.468 4.228 0 40 GIAB COC(=O)c1cc(NC(=O)c2sccc2SC)ccc1Br 95460068 XUZLMWNWMOTISP-UHFFFAOYSA-N 386.292 4.271 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1 9903164 RBEVSQNMNBEQBU-UHFFFAOYSA-N 386.517 4.202 0 40 GIAB COc1ccc(NCc2nc(-c3cccc(Br)c3)c[nH]2)cc1OC 177552878 XQGZMUGKPGCIPN-UHFFFAOYSA-N 388.265 4.469 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1 30871140 MNJGPGARTOQKGU-QGZVFWFLSA-N 385.467 4.418 0 40 GIAB COc1cc2cc(C)c3nnc(SCC(=O)c4ccccc4)n3c2cc1OC 35288656 CDLRRRUBHBOSFU-UHFFFAOYSA-N 393.468 4.183 0 40 GIAB COc1ccc(-c2ccc(OC(=O)c3cccc(Br)c3)nn2)cc1 408530932 SOBDLOPGWABBOV-UHFFFAOYSA-N 385.217 4.134 0 40 GIAB Fc1cccc(OCCc2cc([C@H]3CCN(CCc4ccccc4)C3)n[nH]2)c1 72371233 RMQMPKDALSDACQ-IBGZPJMESA-N 379.479 4.202 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCc4ccco4)cc3)coc2c1 12442534 ZJPGQQHTEPHJCS-UHFFFAOYSA-N 391.379 4.117 0 40 GIAB biogenic O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(Nc3ccccn3)n2)C1 72377537 OWDQZUMVEYWJDN-INIZCTEOSA-N 393.878 4.288 0 40 GIAB CC(C)CN1CCCCC[C@@H]1Cc1c(C(=O)NCCO)sc2ccccc12 72370627 MXYCVQJJKIINEH-QGZVFWFLSA-N 388.577 4.067 0 40 GIAB CCSc1ccccc1C(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1 38518446 BOVASBUHBIZARR-UHFFFAOYSA-N 383.473 4.461 0 40 GIAB C[C@@H](C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)n1nc(-c2ccco2)ccc1=O 62012630 YIYZJNSMDHUKER-HNNXBMFYSA-N 397.434 4.274 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)cc1 72230071 XRSFHICUZNCWCO-JOCHJYFZSA-N 397.858 4.448 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1)C1CC1 225723639 DQENGGJDUZDQRN-IXFSTUDKSA-N 388.552 4.187 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)ccc1O 49547531 UIGCUZDUACLWMO-OAHLLOKOSA-N 383.835 4.423 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(C)=O 225750302 KZKWPTOLVPDBQI-UHFFFAOYSA-N 384.910 4.130 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225213633 UZVINFQYSTTZOF-QZTJIDSGSA-N 384.495 4.090 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225651123 XXOMUBTYGMDQDR-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225013701 CEHAJNSEIKTKOP-RBUKOAKNSA-N 398.572 4.419 0 40 GIAB CN(C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)C1CCCCC1 44844837 FYUDQVPMBSBVEA-QFIPXVFZSA-N 398.528 4.459 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccc(Nc2ncccn2)c1)c1nc2ccccc2[nH]1 46354842 MBMGVTRURSXKAH-LJQANCHMSA-N 386.459 4.224 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 224538838 ZJNHUSGNLUVECR-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB CC(C)n1c(C(=O)Nc2cccc(F)c2)nc2c1CCN(Cc1ccccc1)C2 96147136 UMMLCJMQQYZLIN-UHFFFAOYSA-N 392.478 4.414 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21)NCC1CC1 96052682 YSOSIWXTARBOEA-NRFANRHFSA-N 389.543 4.019 0 40 GIAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C3CCCC3)C[C@H]21 514288757 BITMYGJZZXQPKC-IRLDBZIGSA-N 398.453 4.092 0 40 GIAB biogenic,in-vitro O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1 96245468 QMUVPSDUWGLZLP-HDICACEKSA-N 389.326 4.126 0 40 GIAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccncc3)CC2)c1 96183783 VJHCZQPAZAMSOE-XMMPIXPASA-N 385.511 4.246 0 40 GIAB Cc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4cnc(C)cn4)C3)c2)cc1 257244843 INAQTMPSXWYQFB-SFHVURJKSA-N 387.487 4.170 0 40 GIAB O=C(Nc1cccc2ocnc12)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 585081160 GPFSFGLBSCPQHC-LBPRGKRZSA-N 390.365 4.097 0 40 GIAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)NC3CCOCC3)ccc2O1 257331521 XTFQOUHSWMHQKX-QHCPKHFHSA-N 399.918 4.114 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCC[C@@H](C)C1 260816732 PBHMGWBUHIJJRX-SELNLUPBSA-N 388.552 4.331 0 40 GIAB C[C@@](CO)(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C(F)(F)F)s1 1615611215 WTYJRHRMIHDSEW-HNNXBMFYSA-N 377.815 4.144 0 40 GIAB COc1ccc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)cc1 1615117454 BSUDVZHZXKAHFE-QHCPKHFHSA-N 382.479 4.498 0 40 GIAB Cc1ccc2c(c1)C(C)(C)[C@@]1(/C=C/c3cccc(Br)c3)NC(=O)CN21 2129231 KPAYPDKDXUROHM-GLCJEOIMSA-N 397.316 4.395 0 40 GIAB biogenic CCOCCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)c1ccccc1 5980103 PMFKNNQZDYPDTN-UHFFFAOYSA-N 392.499 4.214 0 40 GIAB O=C(c1nc2ccccc2s1)C1CCN(C(=O)Cc2ccccc2F)CC1 12132057 RULWLEQBJBJRLI-UHFFFAOYSA-N 382.460 4.099 0 40 GIAB CCn1cc(CC(=O)NC2CCN(Cc3cccc(F)c3)CC2)c2ccccc21 12148620 UVMONQGUFMMCFT-UHFFFAOYSA-N 393.506 4.124 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711954 HOSGQTCFGKANTG-SFHVURJKSA-N 394.924 4.140 0 40 GIAB Cn1ccnc1-c1nc(NCC[C@@H]2CCCCO2)ncc1-c1cccc(F)c1 19291644 IIIQVHSRSLWBPR-KRWDZBQOSA-N 381.455 4.054 0 40 GIAB O=C(N[C@@H](c1ccncc1)c1ccc(Cl)cc1)[C@H]1OCOc2ccccc21 19375074 ZGLSAJXKYHFSKI-UXHICEINSA-N 380.831 4.048 0 40 GIAB CCC[C@H](C(=O)N1CCC[C@H]1c1ccc(OC)cc1OC)n1nc(C)cc1C 19501789 MWXUIOYZGIJGBB-VQTJNVASSA-N 385.508 4.222 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCC2)C1 19579734 JANDUMFUSAGJCT-HSZRJFAPSA-N 396.556 4.065 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OC 1516098 GCMDUNAYFDLXHX-VGOFMYFVSA-N 378.211 4.355 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)C1 7159992 STORBDISMMGJJB-BRWVUGGUSA-N 383.463 4.329 0 40 GIAB O=C(NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1 9040024 ZIGUSIANLLPMAK-GFCCVEGCSA-N 395.356 4.019 0 40 GIAB Cc1cccc(-c2noc(CSc3nc(-c4ccc(F)cc4)cc(=O)[nH]3)n2)c1 12415007 MTBIHYDUQFNIEY-UHFFFAOYSA-N 394.431 4.227 0 40 GIAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cc(C)no3)nc12 12422310 QPASKJFTIROIMZ-UHFFFAOYSA-N 394.456 4.152 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)N1CCC[C@H]1c1nc2ccccc2s1 31036074 MOOVUYWUNDYRLV-HNNXBMFYSA-N 381.457 4.072 0 40 GIAB CC(C)CNc1nnc(SCC(=O)N[C@H](c2cccs2)C(C)C)s1 29518565 MCHVSWZVKRLYLL-AWEZNQCLSA-N 384.596 4.273 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2cc(C3CC3)nn2-c2ccccc2)o1 32676195 WYFLYTXZABAMGB-UHFFFAOYSA-N 387.443 4.148 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 2451653 PWPMYZCPWXHLQW-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)CSc1cc(Cl)ccc1Cl 3525199 LXCMNGPMUCWKQC-VXGBXAGGSA-N 390.332 4.418 0 40 GIAB O=c1c2ccccc2n2c(SCc3ccccc3)nnc2n1Cc1ccccc1 4500629 ALLLCJKRFIJIBZ-UHFFFAOYSA-N 398.491 4.385 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCC)cc2)cc1 6415656 JHEQQFMOIHWGSH-UHFFFAOYSA-N 376.478 4.398 0 40 GIAB O=S(=O)(NCc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 6566281 NEKORAAZSXEJSB-UHFFFAOYSA-N 384.206 4.491 0 40 GIAB O=C(Nc1ccc(OCC(F)(F)F)nc1)c1ccccc1Br 32931164 NBSGMZWDSUZSPW-UHFFFAOYSA-N 375.144 4.038 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(Cl)cc1 7759250 YDGOZOKYSWYMFT-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB O=C(c1cncn1-c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1 7990872 YSPGMUBLRFYCMF-UHFFFAOYSA-N 390.418 4.172 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)c1 10372066 GQBGNIUEOXLVNV-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB C[C@H](C(=O)c1ccc(Br)cc1)n1nc(-c2cccnc2)oc1=S 8534829 CIGTVNGFARQSEX-SNVBAGLBSA-N 390.262 4.474 0 40 GIAB C[C@H]1CC(=O)c2c(-c3ccc(Br)cc3)cn(CCC(=O)O)c2C1 16740056 MAVQTANPVVJKGF-LLVKDONJSA-N 376.250 4.157 0 40 GIAB Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)C[C@@]2(O)c2ccccc2)cc1 687884 BDWAGYLOXGWRGX-HSZRJFAPSA-N 388.492 4.088 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(C(C)(C)C)no3)c(Cl)cc12 23104775 DKNVVOLPZOLSFD-UHFFFAOYSA-N 390.823 4.058 0 40 GIAB COc1ccccc1CN(C)C(=O)c1ccc(OCc2csc(C)n2)cc1 23594984 QZWCALHRZOPSAP-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(Cl)c1O 50547875 DVRXDTWHSCSZSF-ZSOIEALJSA-N 376.821 4.148 0 40 GIAB CCCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C 23805400 LPMIOQGIIUWNJA-UHFFFAOYSA-N 397.466 4.385 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1)Nc1nccs1 61719412 QFYCNMOSGOSYGN-IBGZPJMESA-N 392.484 4.129 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccccc3I)cc2s1 3163512 RGXWNSQTMIGECY-UHFFFAOYSA-N 394.237 4.462 0 40 GIAB Cc1cc(Cl)cc(C)c1OCC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 12550606 QXTHDMANYRZHOT-MRXNPFEDSA-N 383.879 4.399 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@@H](C)c1cc2ccccc2o1 22357071 AUBRTCKBYOZWLP-HNNXBMFYSA-N 390.487 4.450 0 40 GIAB Cn1c(C[C@H](NC(=O)COc2ccccc2)c2ccccc2)nc2ccccc21 12628978 HMEJTBHMZUMVAC-NRFANRHFSA-N 385.467 4.052 0 40 GIAB COc1ccccc1CCNC(=O)CSCc1csc(-c2ccco2)n1 27193788 NVCBAALVMWCDMY-UHFFFAOYSA-N 388.514 4.004 0 40 GIAB c1ccc(-n2ncc3c2ncn2nc(Cc4cccc5ccccc45)nc32)cc1 2420031 WZGCATLRXSAEOB-UHFFFAOYSA-N 376.423 4.207 0 40 GIAB C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)N(Cc1nccn1C)C1CC1 48374389 OQVVWXJXRFBCTO-NSHDSACASA-N 384.332 4.399 0 40 GIAB CC(C)NC(=O)Nc1ccccc1C(=O)OCc1cc(-c2ccccc2)no1 12847016 UDBDRECEVHGPAB-UHFFFAOYSA-N 379.416 4.229 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)c1 12810437 LUBDZEWDLNTQDW-UHFFFAOYSA-N 396.487 4.169 0 40 GIAB COc1ccccc1OCCNC(=O)c1ccccc1Nc1ccc(F)cc1 3411040 YSZGBMPFBVZKFE-UHFFFAOYSA-N 380.419 4.387 0 40 GIAB Nc1nc(COC(=O)c2c[nH]cc2-c2ccc(Cl)s2)nc2ccccc12 62514338 ODWBIGQMFOBMRG-UHFFFAOYSA-N 384.848 4.279 0 40 GIAB CCCCNC(=O)Oc1cccc([C@H]2SCC(=O)N2Cc2ccccc2)c1 4110166 KLQDYTKBFSGLBQ-HXUWFJFHSA-N 384.501 4.349 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1ccccc1Cl)c1ccco1 4386805 NDXUDKQJCUWCHO-UHFFFAOYSA-N 379.847 4.304 0 40 GIAB CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1CC 6247130 IQDLMBXYMCCRBO-UHFFFAOYSA-N 386.517 4.187 0 40 GIAB COc1ccc(C(=O)CCNc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)cc1 4594040 MHYJPXMKGLGLDM-KRWDZBQOSA-N 380.488 4.395 0 40 GIAB CCCN(CC1CC1)C(=O)C1CCC2(CC1)Nc1ccc(C)nc1-n1cncc12 306132333 LFICGTKSTVSIBX-UHFFFAOYSA-N 393.535 4.035 0 40 GIAB O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)c1cnc2ccccc2n1 65871795 GHJBTMOVTGQNJE-UHFFFAOYSA-N 375.378 4.427 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)c2ncnn21 4732835 ZXWFFEYSMIBHCP-PMACEKPBSA-N 388.471 4.073 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)cc1 8734447 DHDZZTSITDKXSQ-UHFFFAOYSA-N 385.370 4.150 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2nccs2)cc1 8718721 YZQDCQQWOHGRKZ-UHFFFAOYSA-N 390.468 4.316 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 4816659 MTCXPUQPANTJAX-OALUTQOASA-N 378.863 4.409 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(C)=O)cc1 4816689 YKXPRXYPVDEJIE-MOPGFXCFSA-N 382.851 4.027 0 40 GIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2cccc(Cl)c2)c1=O 67258071 WCUVXLUTDYEEIB-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)n(C2CCCC2)c1C 7140231 CWHQWGGTBATVGH-HNNXBMFYSA-N 392.569 4.254 0 40 GIAB O=C(/C=C/c1cc(Cl)ccc1Cl)NCc1ccnc(N2CCCC2)c1 15544237 CDKMSXYUKDAELN-ZZXKWVIFSA-N 376.287 4.318 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccccc1Br 7686962 SWZVKKBUGYWYRE-OAHLLOKOSA-N 379.323 4.078 0 40 GIAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NC(C)C)cc1 71328051 KIIFQAPJEZWZMU-UHFFFAOYSA-N 375.538 4.061 0 40 GIAB Fc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 9884381 UUHHCNJNSYTUGE-SFHVURJKSA-N 395.434 4.374 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3cccc(C)c3)nnc2c1-c1ccc(F)cc1 20672729 VCDUZABSMUSUOZ-UHFFFAOYSA-N 389.434 4.362 0 40 GIAB CC(C)(C)OC(=O)NC[C@H](C(=O)Nc1cnc2ccccc2c1)c1ccccc1 84240509 RKVYORQWEIRZHZ-IBGZPJMESA-N 391.471 4.482 0 40 GIAB C[C@]1(c2ccccc2F)C[C@@H]1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 97162389 XTLDGBCQDRMMJH-RBBKRZOGSA-N 386.898 4.404 0 40 GIAB O=C(c1ccc(-c2nc(C3CC3)n[nH]2)cc1)N(Cc1ccc(F)cc1)C1CC1 79000313 XBOVZJWAIUHZJU-UHFFFAOYSA-N 376.435 4.293 0 40 GIAB O=C(COc1coc(CN2CCCCC2)cc1=O)c1ccc2ccccc2c1 72400914 XHAWVWAPDGYOSJ-UHFFFAOYSA-N 377.440 4.041 0 40 GIAB CC(C)c1sc(Cl)nc1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 95475551 QRYBCOCVQZFMAN-UHFFFAOYSA-N 387.933 4.049 0 40 GIAB CCc1sc(C(=O)N2CC[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1C 95943385 MBOKXEJYPKNOAL-HXUWFJFHSA-N 378.538 4.092 0 40 GIAB CN(C)c1ccccc1NCc1cc(Br)c2c(c1)OCCCO2 89326832 XMLJUTMYNZKBSJ-UHFFFAOYSA-N 377.282 4.289 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)c(C)c1 9925983 XLISUFCHKWNULP-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB Cc1cccc(N2C[C@H](c3nc(-c4cnc5ccccc5c4)no3)CC2=O)c1C 546415350 OFGYDVHBTIHODV-GOSISDBHSA-N 384.439 4.422 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1 408626470 HLUPORVYMDWWSB-UHFFFAOYSA-N 383.473 4.430 0 40 GIAB O=C(Nc1ccc(-c2ccc(NC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F 1227736 BKJSAMVEDJNOBA-UHFFFAOYSA-N 376.256 4.355 0 40 GIAB biogenic COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3nc2N)c1Cl 514264180 ISLLQWJXOVDCJW-UHFFFAOYSA-N 397.287 4.320 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3C)no2)cc1 32611991 XIAOKHSVBTWKLB-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2nccnc2-c2ccccc2F)C1 72358668 ZPKBZPUGHAUFSK-QGZVFWFLSA-N 391.446 4.068 0 40 GIAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl 32609997 HILJTULJKXFGME-OLZOCXBDSA-N 396.274 4.068 0 40 GIAB O=c1c(-c2nc(-c3ccncc3)no2)cccn1Cc1ccccc1C(F)(F)F 77200492 ZXRYOOHLYWIDMZ-UHFFFAOYSA-N 398.344 4.027 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3cccc4[nH]ccc34)cs2)cc1OC 72403994 SRQHJONGCDABMF-UHFFFAOYSA-N 393.468 4.490 0 40 GIAB CC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccc(C)c(C)c1 219284451 GZNBMJRCFPCIOM-SFHVURJKSA-N 394.924 4.209 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224884534 PRFDKXBRTYUCEB-MOPGFXCFSA-N 398.919 4.439 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 224994692 BFXLOOLDHLCGQI-VQTJNVASSA-N 380.532 4.260 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1O 224610490 ARTLUASRLDTTKK-VQTJNVASSA-N 378.501 4.347 0 40 GIAB Fc1ccc(CNC(=S)Nc2ccc(N3Cc4ccccc4C3)nc2)cc1 223948252 CWCRYEOGMVUIHP-UHFFFAOYSA-N 378.476 4.228 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 224075214 RZWMHPFCUBQSHX-JOCHJYFZSA-N 398.522 4.134 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224438195 UTZAWJGPKRIOOG-UGSOOPFHSA-N 377.868 4.392 0 40 GIAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCCC5)cc34)co2)cc1 96154281 WKWCHAMEWSFMPV-UHFFFAOYSA-N 389.411 4.394 0 40 GIAB O=C(c1ccc(OCc2cccc(F)c2)c(Cl)c1)N1CC2(CCCOC2)C1 655080826 YDIWDNSKJFFQKY-UHFFFAOYSA-N 389.854 4.311 0 40 GIAB O=C1CCCc2cc(C(=O)N3CCC[C@@]4(CCCc5ccccc54)C3)ccc2N1 674669147 IGEHVSPPGLEAHQ-VWLOTQADSA-N 388.511 4.472 0 40 GIAB O=C(Nc1ccc(SC(F)(F)F)cc1)[C@H]1CCN(C(=O)c2ccccc2)C1 1118808848 WNFVNWMHQHZVRO-AWEZNQCLSA-N 394.418 4.399 0 40 GIAB COc1ccc2cc(C(=O)NCc3ccc(C(=O)c4ccsc4)s3)[nH]c2c1 96119910 NTHXOSSDTRVAKE-UHFFFAOYSA-N 396.493 4.461 0 40 GIAB O=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(Cl)s2)s1 96119880 QFAYLEBCZODILO-UHFFFAOYSA-N 397.930 4.173 0 40 GIAB Cc1cnc(Nc2cccc([C@H]3CCCN(Cc4cnn(C)c4C)C3)n2)s1 585262707 VHGXAARSUVMMSL-INIZCTEOSA-N 382.537 4.012 0 40 GIAB O=C(c1noc2c1CCCC2)N1CCCN(c2ccc(Cl)c(Cl)c2)CC1 95453070 HISHFLYCNMYFIN-UHFFFAOYSA-N 394.302 4.213 0 40 GIAB COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 5200069 UVCKRDFJJDELRK-LBPRGKRZSA-N 387.819 4.417 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(-n2cccc2)cc1 5260437 LVYANRZNXGHQKW-UHFFFAOYSA-N 398.846 4.243 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2csc(C)n2)o1 5833210 NGFXZYNXFHAGSQ-UHFFFAOYSA-N 388.518 4.027 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCc2sccc2C1 11290148 LDCBSASPGQBDPR-UHFFFAOYSA-N 392.509 4.256 0 40 GIAB C[C@@H](NC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1nc(-c2ccncc2)n[nH]1 12114843 PZLUBPRYMLQALV-CQSZACIVSA-N 395.894 4.209 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 12408162 BYPZFFWTYDTPIH-FUHWJXTLSA-N 375.513 4.008 0 40 GIAB Clc1cc(Cl)cc(-c2nnc3c4cnn(-c5ccccc5)c4ncn23)c1 12779137 UZSBNURJQFNMEX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 15197281 GKJMQWHZRRGKIP-QGZVFWFLSA-N 393.508 4.099 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19558166 ZGUIPJOYDOVTOV-IBGZPJMESA-N 396.466 4.127 0 40 GIAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)C(C)(C)C)C3)c(=O)c2c1C 19561139 MHWZKWVVKNKVHR-HNNXBMFYSA-N 389.565 4.408 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(C)o2)C(=O)O)[nH]1 7342187 IGCKLJWBUTWPRJ-ZSOIEALJSA-N 391.836 4.253 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)Cc3ccc(F)cc3)CC2)C1 19019853 HRYDUOYXTKPQPV-UHFFFAOYSA-N 396.506 4.380 0 40 GIAB COc1ccc2c(CC(=O)OCC(=O)Nc3cc(Cl)ccc3C)coc2c1 3419548 CIJRNNXYBPBGLP-UHFFFAOYSA-N 387.819 4.128 0 40 GIAB CN(C)CCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 7542934 YYDXKQITSRYSKA-INIZCTEOSA-N 396.922 4.162 0 40 GIAB CCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1 21352195 XEJUMIHGAHIFRL-UHFFFAOYSA-N 395.528 4.387 0 40 GIAB COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc(OC)c1 22504420 ZIARWLVNGCYZEY-UHFFFAOYSA-N 397.475 4.283 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 40017192 OZDVLYORPRPPJT-UHFFFAOYSA-N 379.508 4.140 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)s1 40080900 FFZVHSUHSISLHO-OQQMDRTMSA-N 388.577 4.263 0 40 GIAB O=c1c2ccccc2nc2n1[C@@H](CSc1ccc(Cl)cc1Cl)CN2 100914287 HITDFGXWQILASY-LLVKDONJSA-N 378.284 4.462 0 40 GIAB COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC=CN32)cc1 721326 JKPKMQPOXRCMHF-UHFFFAOYSA-N 375.272 4.060 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 1370545 TXXDTDXKRJPRCF-VXKWHMMOSA-N 393.531 4.080 0 40 GIAB COc1ccc([C@H]2CC(=O)c3ccc4ccccc4c3O2)c(C(=O)O)c1OC 2116186 AAEDGPXJZYVEBI-GOSISDBHSA-N 378.380 4.262 0 40 GIAB biogenic Cc1ccc(-n2ncc3c2ncn2c(COc4ccc(Cl)cc4)nnc32)cc1 2324655 SNODNMJBXAJMLJ-UHFFFAOYSA-N 390.834 4.004 0 40 GIAB CCCSc1nc(NCCCOC)c2c3c(sc2n1)COC(C)(C)C3 2395756 ABRAVPLWACATCS-UHFFFAOYSA-N 381.567 4.493 0 40 GIAB O=C(c1cc(F)cc(Cl)c1)c1cccc(CN2CCC3(CC2)OCCO3)c1 2515249 PXRDSSAJVKHQDG-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB CCOc1ccc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)cc1 2723169 MTCYSWQTCYLCQU-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB C[C@H](Oc1cccc(C(F)(F)F)c1)c1ccnn1S(=O)(=O)c1ccccc1 3016393 BQYYQCIFCNOMKC-ZDUSSCGKSA-N 396.390 4.279 0 40 GIAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(F)cc1)S2 3273064 WCEXSUOTMRJLQO-DOTOQJQBSA-N 388.855 4.021 0 40 GIAB Fc1ccccc1Nc1nnc(SC[C@H]2COc3ccccc3O2)s1 3430079 ZDLFFBJNNCRABL-LLVKDONJSA-N 375.450 4.353 0 40 GIAB Cc1sc2ncnc(SCC(=O)N[C@H](C)c3ccc(F)cc3)c2c1C 3495407 DOCAUTODLHDMTN-LLVKDONJSA-N 375.494 4.417 0 40 GIAB CCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 4060610 VTMKLQFMANTWQA-UHFFFAOYSA-N 382.485 4.189 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCN(C)C2 4223479 IRTYBVJTUIALRA-UHFFFAOYSA-N 386.517 4.072 0 40 GIAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)nc2n1 4309291 KZZRGUYWGDAJSD-SNVBAGLBSA-N 396.303 4.167 0 40 GIAB CCCCNc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cn1 4400386 UJJQBUYHEJPDQP-CYBMUJFWSA-N 375.856 4.131 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 4573400 XDBUJJZDYLSKDH-GFCCVEGCSA-N 380.227 4.010 0 40 GIAB Fc1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc1 4664993 WCBHSVWIRBVISY-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(C)cc1 4973312 NVXFNFZDVDTMRO-UHFFFAOYSA-N 389.411 4.224 0 40 GIAB Cc1ccc(OCCn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 5183061 VBBQXDYIWOBXBB-HNNXBMFYSA-N 397.544 4.391 0 40 GIAB CCSc1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1 5240770 WTHRMUWIOPZVTN-UHFFFAOYSA-N 383.542 4.371 0 40 GIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1CCOc1ccc(F)cc1 5318368 OJPRIPMSJGZJGQ-UHFFFAOYSA-N 384.407 4.482 0 40 GIAB COc1ccccc1NC(=O)c1sc2ncn(CCC(C)C)c(=O)c2c1C 5414413 SQRRROYRWROBDC-UHFFFAOYSA-N 385.489 4.073 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1 5516261 WAOMRJBTLIBDNQ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)c(OC)c1 5526756 LJOIRCNFJPXJIC-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 5887629 BOPMLQRXVJNUMG-SFHVURJKSA-N 397.490 4.318 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)cc2)n(-c2nc3ccccc3[nH]2)n1 6315012 ATRZBQFERFNBLD-UHFFFAOYSA-N 396.248 4.072 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)cc2)cc1 6623415 UVXQFQALXMUMQO-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1c(Cl)cccc1Cl 6659269 BTOXAERPVTZDLR-QGZVFWFLSA-N 387.270 4.378 0 40 GIAB CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccn3)c(Cl)cc12 6669509 TVVMQJHRZAMBTD-UHFFFAOYSA-N 386.835 4.202 0 40 GIAB O=C(Cc1cccs1)N1C[C@@H]2COc3ccccc3[C@@H]2N1c1ccccc1 6674765 UJVHGYXTJSSICR-OPAMFIHVSA-N 376.481 4.304 0 40 GIAB COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1 6721523 FXKUPAGEXVLVEV-UHFFFAOYSA-N 386.477 4.008 0 40 GIAB CC(C)[C@@H](NC(=O)c1cnc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 6789652 MXMZSONKYNOVFY-MRXNPFEDSA-N 381.259 4.287 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccc(F)cc1 7334231 KFSTZFDOGXFTHF-UHFFFAOYSA-N 384.451 4.328 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(F)cc1 7671545 AKUHZDYZCDZYPV-BJMVGYQFSA-N 399.853 4.168 0 40 GIAB COc1cccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1 7939863 FTDHJFSCCRFNHV-UHFFFAOYSA-N 375.424 4.009 0 40 GIAB O=C(NC[C@@H](c1ccsc1)N1CCCCCC1)c1cc2ccccc2oc1=O 8863103 HXCJTVCNXGHPGK-IBGZPJMESA-N 396.512 4.202 0 40 GIAB O=C(Nc1cccc2ncccc12)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9314992 XJLZVMWYNXBTBA-QGZVFWFLSA-N 381.435 4.380 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 10344868 KRXNMURRGPTMSF-OAHLLOKOSA-N 394.541 4.173 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)c(C)c1 10638371 KWOKUKFOVXHLGK-OAHLLOKOSA-N 387.430 4.347 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)NCC1CCCCC1 11835239 RVGKTPSHYRVIGY-UHFFFAOYSA-N 377.535 4.086 0 40 GIAB Cc1cc(NS(=O)(=O)c2cccs2)n(-c2cc(C)c3cccc(C)c3n2)n1 12251420 PPTNLQCDSUOTDF-UHFFFAOYSA-N 398.513 4.208 0 40 GIAB COc1ccccc1C1(O)CCN(Cc2ccccc2N2CCCCC2)CC1 12328582 FACAHJDPDZHIOH-UHFFFAOYSA-N 380.532 4.169 0 40 GIAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3)c3ccccn23)c1 12341989 XRTGHAIYJWUKHT-UHFFFAOYSA-N 385.423 4.013 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C 12781370 WZIMIJRLUCIDKN-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB C[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(Cl)cc1Cl 12910652 KHENIAUBNQKVPA-LLVKDONJSA-N 393.270 4.134 0 40 GIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC(c1ccccc1)c1ccccc1 13005540 WURAYMFRXMHLPF-UHFFFAOYSA-N 397.478 4.104 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716091 ILSPXFROSYIMEG-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB COc1ccc2c(CC(=O)NCc3c(C)nn(-c4ccccc4)c3C)coc2c1 14113667 KYBLHICOVZTGSQ-UHFFFAOYSA-N 389.455 4.103 0 40 GIAB CCCCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1ccccc1 14187002 LPOIOCFBWUEFKH-UHFFFAOYSA-N 379.435 4.127 0 40 GIAB FC(F)(F)c1nnc2ccc(NCc3ccccc3COc3ccccc3)nn12 14302079 DFZUDVZBRALYOT-UHFFFAOYSA-N 399.376 4.334 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19462786 DICOWUPBXIEKSO-SYAUCNOPSA-N 394.510 4.066 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N(Cc1ccccn1)C[C@H]1CCCO1 19666104 TVGSWNPWZURNBS-LJQANCHMSA-N 395.890 4.413 0 40 GIAB O=C(NCC1(c2cccc(F)c2)CCOCC1)c1cc(-c2cccc(F)c2)no1 19718159 LGNZVGASGLEFAU-UHFFFAOYSA-N 398.409 4.098 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 20834754 RXDGAMTWPTWFIF-UHFFFAOYSA-N 398.411 4.027 0 40 GIAB CCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22236822 BXYGDFYYOUGDEQ-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB O=C(Nc1ncccc1O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 22261868 HVKZLEXDZNIUDU-UHFFFAOYSA-N 376.441 4.208 0 40 GIAB Cc1nc(C2(NC(=O)CCc3ncc(-c4ccccc4F)o3)CCCCC2)no1 23508670 YCBRCSGFGIKJSI-UHFFFAOYSA-N 398.438 4.081 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)s1)NCc1ccccc1CN1CCCC1 24190294 HPJKTKCJGGPHDY-UHFFFAOYSA-N 390.936 4.277 0 40 GIAB O=C(OCc1ccc(-n2cccn2)cc1)c1ccc(NC(=O)c2ccco2)cc1 24423050 DAJLKPRZVMXIHG-UHFFFAOYSA-N 387.395 4.075 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nccn2Cc2ccccc2)c(OC)c1 26908120 ZRKFGQCTXKXTOP-NRFANRHFSA-N 377.488 4.286 0 40 GIAB COc1ccc(N(Cc2ccco2)C(=O)c2ccc(Br)o2)cc1 27795716 HXANLIXOPUCPNA-UHFFFAOYSA-N 376.206 4.491 0 40 GIAB O=S(=O)(Nc1ccccc1Cn1cccn1)c1ccccc1-c1ccccc1 32833790 ZIIDMYXWEFRVMS-UHFFFAOYSA-N 389.480 4.399 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1 32862971 NHBMUXITUAYFTN-HOTGVXAUSA-N 394.475 4.011 0 40 GIAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@H](C(=O)Nc2ccccc2)C1 36446955 OJVAHXPXYVPUPS-SJORKVTESA-N 375.472 4.090 0 40 GIAB COc1cc(COC(=O)Cc2coc(-c3ccccc3)n2)ccc1OC(F)F 36795016 NSPZVCCBBMMWCH-UHFFFAOYSA-N 389.354 4.238 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cccc(O)c2)CC(O)=N3)cc1 40309637 YENRCUIMUOWTLB-MRXNPFEDSA-N 378.384 4.013 0 40 GIAB biogenic C[C@H](CCc1ccco1)NC(=O)Cn1ccc2cc(Br)ccc21 41128022 PITXFPJNNJELDU-CYBMUJFWSA-N 375.266 4.134 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCc3ccccc3F)n2)C1 45754623 JXQXDEKYESZDFE-GASCZTMLSA-N 375.513 4.331 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCCC2)OCN(Cc1cccnc1)C3 57110938 HJKUMUGNIYRIDN-UHFFFAOYSA-N 382.847 4.072 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)N[C@H]2CCSc3ccc(F)cc32)c1C 57610030 ZAGYWLJACLGPIT-INIZCTEOSA-N 389.496 4.225 0 40 GIAB Cc1cccc(C(C)(C)C)c1OCCOCCn1cnc2ccccc2c1=O 58159017 LVJMQNZKTBEAFX-UHFFFAOYSA-N 380.488 4.098 0 40 GIAB C[C@@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O 60374810 CYWWRAHNRFSURE-HNNXBMFYSA-N 388.798 4.388 0 40 GIAB C[C@@](O)(CCc1ccccc1)CNC(=O)c1cc(Br)ccc1Cl 61975825 MQFLLXAVQFFZFB-GOSISDBHSA-N 396.712 4.216 0 40 GIAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1Cc1cccs1 67259526 RCXSSALRRRUSOA-UHFFFAOYSA-N 383.498 4.403 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N2CCCCC2)cc1 72216141 PWTOKCXLPRACPJ-NRFANRHFSA-N 399.560 4.296 0 40 GIAB CC[C@H]1Oc2ccc([C@@H](O)c3ccco3)cc2N(Cc2cccc(OC)c2)C1=O 72343093 SXSFKXBRNPBPNR-DENIHFKCSA-N 393.439 4.074 0 40 GIAB COc1c(C)cccc1C(=O)NCc1cccc(-c2n[nH]cc2-c2ccncc2)c1 72345003 UXDFKKGWOTUGKA-UHFFFAOYSA-N 398.466 4.386 0 40 GIAB Cn1ccc(C(=O)N2CCC(c3cccc(Cc4ccccc4Cl)n3)CC2)n1 72349923 QMZJHAXBQYXHOA-UHFFFAOYSA-N 394.906 4.079 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 72357934 LSSATDCCBLXTCM-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB CN(C)c1ccccc1NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1 84200507 DOLQGCWIMXVDQP-SFHVURJKSA-N 383.492 4.347 0 40 GIAB O=C(N[C@H]1CCSc2c(F)cccc21)N1CCO[C@H](c2ccc(F)cc2)C1 89800202 PBPBFGXEAKWNNP-ROUUACIJSA-N 390.455 4.285 0 40 GIAB Cc1cc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)c(C)o1 90594106 LPUQNDQPNCWYAJ-UHFFFAOYSA-N 396.390 4.428 0 40 GIAB O=C(CSC1CCCC1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607509 FGOLPPYPUFQDGY-UHFFFAOYSA-N 388.455 4.146 0 40 GIAB CCOC(=O)[C@@H]1CC[C@H](NC[C@@H]2CCN(C)[C@@H]2c2cccc(Cl)c2)C[C@@H]1C 95451014 XTGAMMLNBCQPQQ-QBRMMOJRSA-N 392.971 4.290 0 40 GIAB O=c1[nH]n(C2CCCCC2)c2c1[C@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 95480509 UVJGLAKFWARUDX-INIZCTEOSA-N 393.896 4.465 0 40 GIAB CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 95959440 GBCAGGHKGHTDRE-UHFFFAOYSA-N 378.807 4.009 0 40 GIAB CCN1CCN(c2nc(-c3cccs3)nc3nc(-c4ccccc4)oc23)CC1 96346073 OTAKHHRLQJHUAS-UHFFFAOYSA-N 391.500 4.155 0 40 GIAB COc1cc(C)c(CN2[C@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OC 100765647 SCPIFXXNLRNOGF-ROUUACIJSA-N 385.479 4.166 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100806678 GFUQQOVSQZRWCR-XAPDGSRCSA-N 397.519 4.182 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)o2)c(C)c1Cl 102618237 YDBJRQMQCZUWJL-ZUFFMMDNSA-N 375.900 4.349 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCCc1ccccc1 102854162 VBJADCLQCKFRJO-NXMBOHNASA-N 376.338 4.469 0 40 GIAB CN(Cn1nc(-c2ccccn2)n(C)c1=S)c1cc(Cl)cc(Cl)c1 164624389 HNOJKZIGZMMJES-UHFFFAOYSA-N 380.304 4.414 0 40 GIAB CC(C)C(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 223348873 VMCKXPHKAPHEKS-JOCHJYFZSA-N 390.483 4.322 0 40 GIAB COC(=O)c1c(NC(=O)COc2cccc3c2CCCC3)sc2c1CCCC2 224340053 UKVRMDZRTOXJIR-UHFFFAOYSA-N 399.512 4.310 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225132303 CXENIQVTQUCCHO-PMACEKPBSA-N 380.532 4.178 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccccc4)CC3)s2)cc1 225234862 QTYUZXWSIQMTLD-UHFFFAOYSA-N 392.528 4.364 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225281153 RBSWGRDKGWDKDO-QFIPXVFZSA-N 398.522 4.319 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225651020 ZJFANPGGGBFSNM-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)COc1cccc(C(F)(F)F)c1 225811528 RNPZYFBJCPDETR-UHFFFAOYSA-N 394.393 4.253 0 40 GIAB COc1ccc2oc(C(=O)N[C@@H](c3ccccn3)[C@H]3CC[C@H](CN)CC3)cc2c1 257216222 CTPLEIBUVGDGCS-XCGNWRKASA-N 393.487 4.073 0 40 GIAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4Br)OCC[C@@]31C2 257218145 DCAHQLFVFRZURX-XLMHVBTMSA-N 392.337 4.468 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 299856361 BOWCRFQTJJGHST-QGZVFWFLSA-N 393.516 4.313 0 40 GIAB Clc1cccc(CN2CC[C@]3(C2)CN(Cc2ccccn2)c2cccnc23)c1 306133862 MXZNGKODTJSBEM-QHCPKHFHSA-N 390.918 4.294 0 40 GIAB Cc1csc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)nc(O)c12 408597849 KVBGNUSGMFKLFD-UHFFFAOYSA-N 399.419 4.455 0 40 GIAB O=C(NC(=S)Nc1ccccc1O)c1ccc(OCc2ccccc2)cc1 408619088 FZJHTWZTOHBMRG-UHFFFAOYSA-N 378.453 4.098 0 40 GIAB COc1ccccc1NC(=O)CSc1nc(C)cc(-c2ccc(C)cc2)n1 409387076 ZHMYWLACJADWDU-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB O=C(NCC1(c2ccc(F)cc2Cl)CC1)N1CC[C@H](n2cc(Cl)cn2)C1 555151541 COPFYADMFUYNNW-AWEZNQCLSA-N 397.281 4.017 0 40 GIAB O=C(N[C@@H](c1ccc(F)c(Cl)c1)C1CC1)N1CCC(c2ccncn2)CC1 556861847 AALUBDCYHPLUHB-LJQANCHMSA-N 388.874 4.309 0 40 GIAB CCCCN1Cc2ccc(NS(=O)(=O)c3cccc4cnccc34)cc2C1 585085216 SBBYUVPBKXHKNB-UHFFFAOYSA-N 381.501 4.151 0 40 GIAB Cc1ccncc1CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C 585107723 AEZRLUAWSOKOMR-UHFFFAOYSA-N 384.867 4.073 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)Cc1cscn1 622781215 LCVPAEWCQYJKMD-CHWSQXEVSA-N 391.924 4.381 0 40 GIAB Cc1nnc(CN(C)C(=O)N[C@H]2CCC[C@H]2c2cccc(C(F)(F)F)c2)s1 664879334 LKHYSQSOQIYDJT-GJZGRUSLSA-N 398.454 4.343 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1)c1c[nH]c3cccc(c13)N2 1547138285 FRBNCXYXILUEMW-GOSISDBHSA-N 377.831 4.022 0 40 GIAB biogenic Cc1ccc(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cc1C 1615120376 KIFKSIANQSWOGP-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB O=C1CCC[C@]2(CN(Cc3ccnc4ccccc34)C[C@H]2c2cccc(F)c2)N1 1848352613 ZTBFOTUZRXWZLT-XUZZJYLKSA-N 389.474 4.012 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1C 17078135 KQFZELDKRBAFBD-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 857568 XCPCMWJRCDRZHF-UHFFFAOYSA-N 375.266 4.087 0 40 GIAB COCc1ccccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(C)cc2)c1C 29734892 KZFCDXWBHNDGLO-KRWDZBQOSA-N 392.503 4.196 0 40 GIAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)O)n1-c1cccc(Cl)c1 882821 MEAZKZWSXOLCEG-LLVKDONJSA-N 389.864 4.162 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)cc2NC1=O 32772858 VBNAFPYSVQBKQG-LLVKDONJSA-N 392.436 4.279 0 40 GIAB O=C(N[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2)OCC1c2ccccc2-c2ccccc21 2583292 RAQPAPMBITVVOX-GDMOEJLQSA-N 377.440 4.024 0 40 GIAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)c3ccccc3)c2C1 3318907 MSNOODYAPGSIEF-MRXNPFEDSA-N 388.467 4.179 0 40 GIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1cccc2ccccc12 2640656 RSYNBQKIQZOUPN-UHFFFAOYSA-N 397.360 4.151 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1F)c1cccc(F)c1 100426456 NLTVDPJNCVOXFG-QZTJIDSGSA-N 399.441 4.312 0 40 GIAB Cc1nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2n1-c1ccccc1 8280914 LUDFRQVNPRWDPQ-UHFFFAOYSA-N 396.494 4.296 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3ccccc3Br)cc2NC1=O 8959895 CSXBMMXZRIBHST-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)cc1C 46418185 IPCXYMBITOMDCH-SFHVURJKSA-N 386.879 4.209 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1 100426551 UBXGQICGPOXIGT-PMACEKPBSA-N 395.478 4.482 0 40 GIAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cccnc4)c3)no2)cc1 28221870 WWXOUNSMWJWJBR-UHFFFAOYSA-N 386.411 4.450 0 40 GIAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)OC1CCCC1 682523 HVQABLNKCOUKJE-VIFPVBQESA-N 392.087 4.465 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 9886171 JUKBBSAROGYTIU-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2ccncc2)cc1C 24641810 ZZQMHYAANHRBMW-UHFFFAOYSA-N 389.484 4.249 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)cc1 24830449 UIDSPRNSKWYMBQ-HXUWFJFHSA-N 398.507 4.320 0 40 GIAB C[C@@H](CNC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccccc1 43455975 QPDYRIQTWSUTJF-LBPRGKRZSA-N 391.265 4.146 0 40 GIAB C[C@H](c1cccc(Cl)c1)N(C)C(=O)Nc1ccccc1SCC(N)=O 47516706 QMQXEPFKJSVETF-GFCCVEGCSA-N 377.897 4.142 0 40 GIAB COc1ccc(N[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c(OC)c1 12513590 JUFOMAUPSGXEAA-CYBMUJFWSA-N 383.473 4.266 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)oc2c1 27580383 XDMFVXRQPGRDRR-KRWDZBQOSA-N 398.528 4.223 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 58058940 BLRVXTFQLLNPLT-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CCOc1ccc(CCCNC(=O)CSCc2ccc(F)cc2)cc1OC 20047703 SISGAPRDFBOCOQ-UHFFFAOYSA-N 391.508 4.215 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)c3ccc(Br)o3)n2)cc1 28287430 VBYMZKIWCWMRIF-UHFFFAOYSA-N 394.250 4.212 0 40 GIAB CC(C)OC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2348787 SMTOBIKOBNITDJ-UHFFFAOYSA-N 380.835 4.375 0 40 GIAB Cc1csc(=O)n1CC(=O)N[C@@H](CCCc1ccccc1)c1ccccc1 11078239 VUJYEKBILJMHOZ-FQEVSTJZSA-N 380.513 4.099 0 40 GIAB CSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2497376 PKIFXSGNSDKJKQ-KRWDZBQOSA-N 384.486 4.075 0 40 GIAB COc1ccccc1CNC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 3341200 UXMDVPDDDOPVEG-NRFANRHFSA-N 396.531 4.064 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 12772716 PVOQTVWXIYIDAB-UHFFFAOYSA-N 391.446 4.173 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1ccc(F)c(F)c1 27921009 RRPMMXYGNAXFCO-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB Cn1c([C@H]2CCCCN2S(=O)(=O)c2cccc(Cl)c2)nc2ccccc21 48314037 AZKKMQLBMKJWSW-GOSISDBHSA-N 389.908 4.143 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2OC(F)(F)F)N1C[C@@H]1CCCO1 12810012 IRWWXDIGDBHUHS-UGSOOPFHSA-N 392.377 4.331 0 40 GIAB FC(F)(F)c1nnc2ccc(N[C@@H](c3ccccc3)c3cccs3)nn12 12886176 AIAVNXDWKLARIA-HNNXBMFYSA-N 375.379 4.406 0 40 GIAB O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12944092 XECCGUQDVHWWCK-JRUMVTRASA-N 388.458 4.111 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 8565931 KWQGICLBYGQHGR-UHFFFAOYSA-N 378.428 4.251 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CCc1ccccc1 6064477 FLURFPLKHYBYOW-UHFFFAOYSA-N 396.874 4.436 0 40 GIAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(OC)cc1 5100972 ISDLNOIJFYBISX-RXFWQSSRSA-N 377.421 4.172 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1 13944386 DDUHEFWFGHYABM-AWEZNQCLSA-N 386.521 4.050 0 40 GIAB O=C(NCC(F)(F)F)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 14077734 USWDUQSQYNSSEZ-UHFFFAOYSA-N 390.283 4.250 0 40 GIAB Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccccc1C)C(=O)N2 4574988 XMAUCSNCFINXPK-RGEXLXHISA-N 393.446 4.495 0 40 GIAB O=C1N[C@@H](/C=C/c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525923 GKBSEDVGSXVRTP-CSHXORCISA-N 391.496 4.094 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2Br)c1 14736102 JFONAKGKQBWSPN-CYBMUJFWSA-N 376.250 4.366 0 40 GIAB O=c1[nH]c(CSc2nn(-c3ccccc3)c(=S)s2)nc2ccccc12 18240678 FCSGJFSDDGJIBO-UHFFFAOYSA-N 384.511 4.192 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 5782886 XCZMZTIBEYMZAJ-SFHVURJKSA-N 386.835 4.323 0 40 GIAB O=C(OCC(=O)N1CCCc2ccccc21)C1c2ccccc2Oc2ccccc21 4985210 MEEHRCJEJUPTEX-UHFFFAOYSA-N 399.446 4.447 0 40 GIAB CCc1ccc(-c2nc(CSc3nc(=O)[nH]c(C)c3C(C)=O)cs2)cc1 9051040 ZJZLFOPOVOKNND-UHFFFAOYSA-N 385.514 4.259 0 40 GIAB CC1CCN(C[C@H]2C(O)=C(Cl)C=C3C(c4ccccc4)=CC(=O)O[C@@H]32)CC1 28120465 VJMZWBASTBWGOE-AVRDEDQJSA-N 385.891 4.292 0 40 GIAB C[C@@H](Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1nnc2n1CCC2 95465985 PRNCMOUHZNZJAZ-LLVKDONJSA-N 380.452 4.208 0 40 GIAB COCCn1cc(C(=O)NCc2nc3ccccc3n2C(C)C)c2ccccc21 79491497 ATQAGDPMVQICKY-UHFFFAOYSA-N 390.487 4.148 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3ccccc3F)no2)cc1OC(F)F 95948185 VIZCXFONDBNTIS-UHFFFAOYSA-N 378.306 4.343 0 40 GIAB O=C1c2cccn2[C@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2N1Cc1cccs1 306130389 JETNDUFLAOUMLD-PMACEKPBSA-N 397.931 4.285 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 408702361 DYTXQWOVFOJSAK-NRFANRHFSA-N 396.487 4.117 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CNC(=O)c1ccc(COc2ccccc2)o1 408564067 XKDOYEPFBWFIEU-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)Cc3ccccc3)cc2)cc1 409175970 GJSDYYTWHQETAN-UHFFFAOYSA-N 388.419 4.183 0 40 GIAB CCOc1cccc(CNC(=O)CCCN2C(=O)c3cccc4cccc2c34)c1 219469462 NHDVNTNOFHEHGB-UHFFFAOYSA-N 388.467 4.295 0 40 GIAB CCc1ccc([C@H]2CCCN(C(=O)[C@@]3(C)Cc4ccc(C)cc4C(=O)O3)C2)cc1 1525459612 FFGWMTWTDHPTJF-SQJMNOBHSA-N 391.511 4.435 0 40 GIAB O=S(=O)(Nc1ccccc1-c1nc(-c2ccccc2)no1)c1ccccc1 32593982 BWPXVWDVYRZDMV-UHFFFAOYSA-N 377.425 4.204 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(-c4ccco4)[nH]n3)n2)c1 30564897 AKUMNUUKIGPFTG-UHFFFAOYSA-N 396.428 4.063 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 36067897 CVJOIVRFZKWWKH-NZQKXSOJSA-N 385.596 4.303 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccc(Cc2ccc(Cl)cc2)n1)N1CCCC1 72357654 XFRWSXZMDFTCLD-OAQYLSRUSA-N 383.923 4.085 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Cl 47219429 MKKLPVMYBRQKBM-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223996519 RAOGKNKEYVIYLY-UHFFFAOYSA-N 392.546 4.129 0 40 GIAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NCc3ccco3)n2)cc1 225200351 CMYXUQFDNBQUMI-UHFFFAOYSA-N 383.477 4.007 0 40 GIAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)NOCc1ccccc1 60965843 ZLPJQRYVFMVJPJ-UHFFFAOYSA-N 393.823 4.099 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1ccccn1 223522116 PFGQQNYHHPUMCR-SJORKVTESA-N 386.933 4.364 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225556427 SKGFGDLBTDUENT-KRWDZBQOSA-N 386.923 4.215 0 40 GIAB Cc1ccccc1-c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n[nH]1 223251149 YPFJFXRQBBFRDR-UHFFFAOYSA-N 382.272 4.493 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1OC 223734605 OSEPMCCXQGARQS-KRWDZBQOSA-N 397.515 4.099 0 40 GIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 222932433 GSKOHPTUSOMOBP-SFTDATJTSA-N 392.528 4.206 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 225421328 SWAOMPRINYKXOJ-RBUKOAKNSA-N 398.572 4.153 0 40 GIAB COc1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225575108 ICCRIPGMOPVPNG-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB Cc1cc2nc(CSc3ccc(NC(=O)C4CCCCC4)cc3)cc(=O)n2o1 41089748 UOLUMTFYFDJTSQ-UHFFFAOYSA-N 397.500 4.407 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)ccc1C 225426636 VJMAMOCZDMDPER-OAHLLOKOSA-N 389.517 4.119 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225800071 SCAROHYGCKTFTN-NRFANRHFSA-N 379.497 4.432 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1C 225151018 BHUYQVLTJJTCGZ-UHFFFAOYSA-N 395.436 4.482 0 40 GIAB O=C(NCc1cccnc1)c1cc(-c2ccn(-c3ccccc3)n2)n2ccccc12 96154754 PYPDEIKLKNNMQZ-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB O=C1C[C@H](c2ccc(-c3cccc(C(=O)O)c3)o2)c2c(ccc3nsnc23)O1 96231372 UPWSVGKEHSTVNM-GFCCVEGCSA-N 392.392 4.091 0 40 GIAB O=C(NCCOc1ccccc1)N1CCO[C@@H](c2cc(Cl)cc(Cl)c2)C1 90613873 QUKVYXIIZZWXJG-GOSISDBHSA-N 395.286 4.155 0 40 GIAB Cc1cccc(Nc2cc([C@@H]3CCCN(C(=O)/C=C/c4cccnc4)C3)ccn2)n1 585292360 HYYWQRHFEJYUOH-LCCNJJIFSA-N 399.498 4.343 0 40 GIAB Cn1cc(NC(=O)NCc2cccc(OC3CC3)c2F)c(C2CCCCC2)n1 667163276 PNZXKDJAKBQUDC-UHFFFAOYSA-N 386.471 4.470 0 40 GIAB CCCn1cc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c(C)n1 1615160714 SPUGFJLCJUNMLW-UTKZUKDTSA-N 398.526 4.260 0 40 GIAB C[C@@H]1c2cc(F)cc(F)c2CCN1C(=O)Nc1ccc2c(c1)OC(F)(F)O2 1657882724 AGGLBCGLXBYMDN-SECBINFHSA-N 382.313 4.438 0 40 GIAB CCOc1ccccc1NC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)n[nH]1 5001891 VXCMCBATYLROQK-LBPRGKRZSA-N 385.855 4.407 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(C)c(C)c2)S(C)(=O)=O)c1 14398923 UUDQFNYEGWWCDS-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB C[C@H]1Cc2cc(CC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1 19498080 INJNXKHWKBLGOA-WMZOPIPTSA-N 383.463 4.009 0 40 GIAB Cc1ncsc1-c1nnc([C@H]2CCCN(Cc3ccc4ncccc4c3)C2)o1 19562780 VHYWWSZHEMKWPG-KRWDZBQOSA-N 391.500 4.429 0 40 GIAB CC(C)CC(=O)NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F 19944520 KAJLDBGTHRYVQD-UHFFFAOYSA-N 377.716 4.130 0 40 GIAB O=C(Nc1ccccc1Cl)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1 1888913088 GCYRGHXLIGCTSC-UHFFFAOYSA-N 396.882 4.067 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](c2noc(-c3ccccc3)n2)C1 238825367 DPRNBGYBTNHJHW-OAHLLOKOSA-N 387.361 4.385 0 40 GIAB COc1ccc(-c2cn3c(C)c(C(=O)NCc4ccccc4)sc3n2)cc1 6309203 ZTYNXZAZDKHJBZ-UHFFFAOYSA-N 377.469 4.310 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1 16842260 NUJURERLAJQKGN-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(CC3CCCC3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242694 IOEMWIPHGKEVPR-LRSLUSHPSA-N 380.536 4.107 0 40 GIAB COc1cc(C(=O)N(C)CCOc2ccc(Cl)cc2)ccc1OC(F)F 40159666 XCKCNJXAXGGMJM-UHFFFAOYSA-N 385.794 4.101 0 40 GIAB CC(C)c1c(C(=O)N[C@H](C)Cc2ccccc2Cl)cnn1-c1ccccn1 40112077 SLTGZMIFIAVUMI-OAHLLOKOSA-N 382.895 4.405 0 40 GIAB O=S(=O)(Nc1ccc(Oc2ncccn2)cc1)c1cc(Cl)cc(Cl)c1 40152633 GTVFQYPNFJFIAN-UHFFFAOYSA-N 396.255 4.377 0 40 GIAB CCOc1ncccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C 40133873 CBWASEQJMGNGPH-UHFFFAOYSA-N 393.491 4.418 0 40 GIAB Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3-c1ccccc1Cl)C(=O)N2 20744419 SODTWBXIAZVLLU-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2ccccc2Br)cc1 16779850 GUTQRWJYZHFBED-UHFFFAOYSA-N 375.310 4.221 0 40 GIAB COc1cc(OC)c([C@H]2SC(C)=Nc3c2c(O)nn3C(C)C)c(OC)c1 71285865 GFKZYCZVDMGUBV-MRXNPFEDSA-N 377.466 4.082 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1 2646793 JAEYWVFZUPQBQS-UHFFFAOYSA-N 389.499 4.018 0 40 GIAB COc1cc([C@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc(OC)c1OC 818061 LNDXIPANYGNGQS-QFIPXVFZSA-N 379.460 4.474 0 40 GIAB Cc1ccc2c(c1)cc(CN(C(=O)c1ccccc1)C1CCCC1)c1nnnn12 1376873 KQBQFRJIHVAYRQ-UHFFFAOYSA-N 385.471 4.171 0 40 GIAB COCCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2ccccc21 2642210 JESXQYRGRKUEJD-UHFFFAOYSA-N 379.485 4.447 0 40 GIAB O=C(CSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1 2965064 SSNOVBWYQARBSX-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 6452466 WFBQQAZDBPAOGN-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1cc(Cl)ccc1N1CCOCC1 6790698 BKOFLONXCDDTEI-UHFFFAOYSA-N 383.879 4.229 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 7193601 BFLLJVJYARDXFM-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB COc1cc2nc(C)n(Cc3ccc(Cl)cc3Cl)c(=O)c2cc1OC 32932313 OGWNHVVZVRYYRL-UHFFFAOYSA-N 379.243 4.077 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)NC1CCCCCC1 32902142 XKLKGTHZIAWJTB-UHFFFAOYSA-N 387.505 4.179 0 40 GIAB CCC[C@@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2ON1c1ccccc1 102731068 CGVSMVAPPLMWHE-YPAWHYETSA-N 386.451 4.318 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3F)cc2C)cc1 10333637 HBNLTKSXVYHLQG-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1ccc(NC(=O)CNc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 10844076 RKIGMEVHOKJGLW-UHFFFAOYSA-N 393.409 4.365 0 40 GIAB O=C(NCc1cc(-c2ccccc2)no1)N1CC=C(c2ccc(O)cc2)CC1 47083874 ZLUJIGRRZWNVJW-UHFFFAOYSA-N 375.428 4.046 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)N(C)[C@H](C)c2cccc(Cl)c2)cc1 47488603 SYWRIFQLOTZRGK-CYBMUJFWSA-N 375.856 4.150 0 40 GIAB CC(C)[C@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1ccc(F)cc1 24776390 KZIYGWNUYLXKPB-UXHICEINSA-N 384.451 4.070 0 40 GIAB COc1cccc(CN2C(=O)O[C@@H](c3ccccc3)[C@]2(O)c2ccccc2)c1 1422462 HVCUUBRJODAZEE-JTHBVZDNSA-N 375.424 4.234 0 40 GIAB C[C@H](Sc1nnc(COc2ccc(F)cc2)o1)c1nc(C(C)(C)C)no1 43522050 ZHKNMYNCAZSEHK-JTQLQIEISA-N 378.429 4.322 0 40 GIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccncc2)cc1 3249967 MOYUDDIWDFWAIL-UHFFFAOYSA-N 389.455 4.424 0 40 GIAB COc1ccc(OC)c(NC(=O)CN[C@H](c2ccccc2)c2ccc(C)cc2)c1 57363010 WMNMAGHMUSMBES-XMMPIXPASA-N 390.483 4.330 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3c(F)cccc3F)n2)cc1 57486828 KDGFNVXLCJYHQF-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1c(F)cccc1F 3219602 KXNOZEGUAORQKP-UHFFFAOYSA-N 381.378 4.351 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nn2c(O)cc([C@@H](C)Cn3nccc3C)nc12 100775519 LPQHGSRVHJZOEL-LBPRGKRZSA-N 381.867 4.372 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)Cn2c(C3CC3)nc3ccccc32)cc1 58222940 BSTQMYFUQYTEQG-UHFFFAOYSA-N 376.460 4.147 0 40 GIAB COc1ccc2nc(NC(=O)c3cccc(OC[C@@H]4CCCO4)c3)sc2c1 12737087 VNUDFANTPJRSMU-INIZCTEOSA-N 384.457 4.115 0 40 GIAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1cc2ccccc2o1 2362367 OJAPKPHSXSNYPP-UHFFFAOYSA-N 388.861 4.218 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(c1nnc(C)s1)C3=O 2402072 FBTMWKVHHDCBSL-QGZVFWFLSA-N 389.436 4.011 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 3417843 BPMZCBXVLNNYNV-CQSZACIVSA-N 386.546 4.249 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12920502 UMNVIABZGSHLMK-UHFFFAOYSA-N 383.854 4.426 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc1)c1ccccc1 13012843 ZZHAEHCAYDVVEX-JOCHJYFZSA-N 386.451 4.153 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146974 CTHATCRXGOSIHA-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CCCC(=O)Nc1ccc(OCC(=O)N(c2ccccc2)C(C)C)c(C(C)=O)c1 21333981 QTWFRPHDBYGTDE-UHFFFAOYSA-N 396.487 4.448 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)N(C)Cc4ccccc4)cc3c2C1 14017323 OVQBKMCPULRGRN-MRXNPFEDSA-N 390.483 4.108 0 40 GIAB O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccccc1Cl 4544785 VIURNITYSJMYPU-UHFFFAOYSA-N 377.799 4.014 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccs3)c3ccccc32)c(C)c1 6660118 PDRSGZGTJXWWAB-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB O=S(=O)(Nc1ccccc1)c1cc(Br)ccc1Br 6623389 MVTUYKAYHAMGDU-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@]21C 21986313 ONKUMRGIYFNPJW-VHGUBHOGSA-N 384.516 4.426 0 40 GIAB C[C@@H]1CCCN(C(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 5627419 HAPSHYBJGUPTPB-CYBMUJFWSA-N 395.377 4.381 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)cc3)c3ccccc32)cc1 6732363 YXFXZHPDXNBWBS-VWLOTQADSA-N 385.463 4.311 0 40 GIAB aggregator O=C1CCCN1c1ccc(C2=NN=C(Nc3ccc(F)cc3F)SC2)cc1 8745533 PQIQZMMBEJYBLU-UHFFFAOYSA-N 386.427 4.011 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCCC1 4979908 PCGYFZHVAQTNJA-INIZCTEOSA-N 390.512 4.309 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2c(F)cccc2F)c2ccccc2S1 7180122 XZUUWYKCDSNCLR-LBPRGKRZSA-N 377.412 4.039 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1OCC 15586589 MURRABFBIYIXCS-UHFFFAOYSA-N 388.895 4.100 0 40 GIAB CCC(=O)c1ccc(OCCCCC(=O)N2c3ccnn3[C@@H](C)C[C@@H]2C)cc1 67816374 HXPGPZYATITHKS-IRXDYDNUSA-N 383.492 4.411 0 40 GIAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1F 21577151 FSLYQNGQVGXTDB-UHFFFAOYSA-N 375.444 4.082 0 40 GIAB Cc1nnc(SCc2nc(-c3cccc(Br)c3)no2)n1C1CC1 7533723 KUWUENVWPVXCGT-UHFFFAOYSA-N 392.282 4.026 0 40 GIAB COc1cc(CCNC2CCN(Cc3ccccc3)CC2)ccc1OC(F)F 7736202 QCHVLWGKTANFAE-UHFFFAOYSA-N 390.474 4.093 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)NCc1ccc(Cl)cc1 7909425 JQKOFVLXEPIJGU-QGZVFWFLSA-N 385.920 4.403 0 40 GIAB COc1ccc(C)cc1NC(=O)c1nccnc1-c1nc2ccccc2s1 7920228 JTPOXHWVTJSFMY-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@@H]3c3cccc(F)c3)cc2F)n1 84105051 RRYWQPJYQCYHKV-IEBWSBKVSA-N 382.414 4.445 0 40 GIAB Cc1nc2ccccc2n1C[C@H](O)COc1ccc(OCc2ccccc2)cc1 26770396 URFOIRPDEFEUBO-FQEVSTJZSA-N 388.467 4.364 0 40 GIAB CCCCCC[C@H](C)NC(=O)CN(C)[C@@H](c1cccc(F)c1)c1cnn(C)c1 72291967 DWVRLAVPELXJOQ-JTSKRJEESA-N 388.531 4.056 0 40 GIAB CN1CCC(N(Cc2ccccc2)C(=O)Cc2ccc(C(F)(F)F)cc2)CC1 72314243 DJORWGAQGWAMBN-UHFFFAOYSA-N 390.449 4.371 0 40 GIAB CCN(CCCNC(=O)Cc1c(C)nc2ccccc2c1C)c1ccccc1 9920004 ZYJVULFWZLBTIG-UHFFFAOYSA-N 375.516 4.427 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(Cl)ccc1OC 20141213 IIQNFKIEXFSZHZ-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB CCCc1sc(NC(=O)c2ccccn2)nc1-c1ccc(OC)c(OC)c1 20085926 VCHCWPXSINMDJO-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB Fc1ccc(-c2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1 67897860 BHXVFMOQKOYWPC-UHFFFAOYSA-N 389.430 4.130 0 40 GIAB biogenic,in-vitro O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NCc1cccc(F)c1 1548349444 JWMDGMIKMJDVLD-UHFFFAOYSA-N 394.490 4.439 0 40 GIAB O=C(CNC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)c(C(F)(F)F)c1 32901760 SAZUQYVTKJMPQE-UHFFFAOYSA-N 392.711 4.006 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@H](c3cccc(Cc4ccccc4Cl)n3)C2)n1 72349924 KIYIKDYHRYNTCX-KRWDZBQOSA-N 394.906 4.079 0 40 GIAB O=C(N[C@@H](Cc1ccc(Cl)cc1)c1ccccn1)N1CCOC2(CCCC2)C1 535777387 DSFBGZQATXOFKT-FQEVSTJZSA-N 399.922 4.373 0 40 GIAB COc1ccc([C@H](N[C@@H](C)C(=O)Nc2ccccc2OC)c2ccccc2)cc1 32718927 UQOVJZDWPCKXKZ-GAJHUEQPSA-N 390.483 4.410 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N3CCCCC3)nc2)cc1 72216080 WIVYQGYUJFLBOO-OAQYLSRUSA-N 399.560 4.296 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224615795 DGAGAYNJTOTXCY-QGZVFWFLSA-N 386.923 4.215 0 40 GIAB COc1ccc(C(=O)NCc2ccccc2)cc1COc1ccccc1OC 224238507 FJJIFKBPSWPVKN-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCc3ccc(C)cc3)n2)o1 44375443 INLZQXNXNDDASO-UHFFFAOYSA-N 397.500 4.309 0 40 GIAB CC[C@@H](NC(=O)COc1ccc(Br)cc1)c1ccc(OC)c(C)c1 222658480 MIVAWTHWFHSZMS-QGZVFWFLSA-N 392.293 4.412 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1cc(F)cc(F)c1 44836515 JBLXQTHLSADIGI-UHFFFAOYSA-N 395.159 4.134 0 40 GIAB CCOc1ccc(S(=O)(=O)N(CC)c2ccccc2Br)cc1 224588155 NNTMIOHVUVKWGJ-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223142567 YEUJXEVOERKIHH-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB COc1ccc(-c2nc3cc(NC(=O)C(F)(F)F)cc(C)c3o2)cc1OC 226272223 FWEONBCRFIJDHF-UHFFFAOYSA-N 380.322 4.321 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223916006 LPMFYEVODXWKJV-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1ccc(Sc2ccc(NC(=O)CCCN3C(=O)CCC3=O)cc2)c(C)c1 40114789 OTGIFWPLBWWYSZ-UHFFFAOYSA-N 396.512 4.322 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(Cl)c1)c1ccc(OC)c(C)c1 224324608 REGLRRSGTSIQBB-INIZCTEOSA-N 383.897 4.095 0 40 GIAB O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)cc1 96305771 VPAWDUXLOZWSBW-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(O)Cc1cccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c1 532876265 QESURBOIFXYJCA-UHFFFAOYSA-N 379.387 4.284 0 40 GIAB COCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c1c1ccccc1n2C 96037235 IOKIQANATYIOEN-UHFFFAOYSA-N 379.435 4.479 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(O)cc1 96114978 KQBKRDOXTBYKAS-DENIHFKCSA-N 399.402 4.030 0 40 GIAB biogenic COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cl)cc4)OCC[C@@]31C2 257294949 QWJRSRBVUMKTQE-XUKPVSMISA-N 391.939 4.375 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](c2nc3cc(Br)ccc3[nH]2)C1 256053630 SEHKMNCDVJDHQS-NSHDSACASA-N 380.286 4.440 0 40 GIAB C[C@@H](OC(=O)CCCCCOC(=O)c1ccccc1)C(=O)OCc1ccccc1 263583702 UKTLMHLQSCRTEC-GOSISDBHSA-N 398.455 4.079 0 40 GIAB COc1cccc(C(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1127989816 KGFSZRHDNFXLNT-FQEVSTJZSA-N 388.458 4.319 0 40 GIAB Cc1cccc(S(=O)(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1 5137224 NYGNHYRKLJMSCR-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB O=C(COc1ccccc1)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 5265233 SPXFWOYEUIORBT-UHFFFAOYSA-N 393.443 4.443 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1C 5448492 FZNSSPFMSYXQNK-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB O=C(CCC1CCCC1)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1 12184000 UBHASIULWXDMHX-UHFFFAOYSA-N 399.560 4.181 0 40 GIAB CC(C)(C)c1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccccc2O3)cc1 12293562 LPIHUACXSTZTJA-FCHUYYIVSA-N 395.543 4.368 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2coc(-c3ccccc3)n2)C1=O 12734144 OHOCCXLISGGHBN-XMMPIXPASA-N 397.434 4.462 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2cc(OC)ccc2OC)ccc1OC(F)F 12783962 JQHWPWRYHIVGBQ-UXBLZVDNSA-N 393.386 4.356 0 40 GIAB Cc1ccnn1CCNCc1cc(-c2ccc(F)cc2)cnc1-c1ccncc1 13227763 LRIHBDUGYOWSSE-UHFFFAOYSA-N 387.462 4.244 0 40 GIAB O=C(Cc1ccccc1)N1CC[C@@H](c2cc(COc3ccc(Cl)cc3)[nH]n2)C1 19696185 BBBGRGOZMNKSEL-QGZVFWFLSA-N 395.890 4.201 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccn1 706022 MQWAMUNDXRXHJG-JSRAGOMMSA-N 386.838 4.132 0 40 GIAB O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc2c1CCCC2 2972110 TYASYPAKBNPRCI-UHFFFAOYSA-N 393.512 4.357 0 40 GIAB FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2-c2cc(C3CC3)[nH]n2)c1 18128923 XUZQEWJSWSTMIY-UHFFFAOYSA-N 385.802 4.496 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2cccs2)cc1)c1ccccc1Cl 1775978497 SLBQZZZWRNEGIC-INIZCTEOSA-N 393.917 4.080 0 40 GIAB CC[C@H](C(=O)NCCCC(=O)Nc1cccc2cccnc12)c1ccccc1 49030697 FENDJCFFXLBRPQ-IBGZPJMESA-N 375.472 4.264 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)N1CCC(F)(F)CC1 2298215320 WUAONQSNIUNHFK-OAHLLOKOSA-N 390.396 4.175 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@](Cc2ccc(Br)cc2)(C(=O)O)C1 35571481 UZAOGJFKELZIGV-GOSISDBHSA-N 398.297 4.094 0 40 GIAB O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)N(Cc1ccccc1)Cc1ccccc1 5122940 JYERABZBMCRXRP-QFIPXVFZSA-N 399.494 4.204 0 40 GIAB CSc1ccccc1NC(=O)CCN1CCO[C@H](c2ccc(Cl)cc2)C1 40154721 NZTQMOGBWDTYKB-SFHVURJKSA-N 390.936 4.464 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2cc(C(C)C)n(C(C)(C)C)n2)CC1 40140171 MFHWRPCKJCNDOI-UHFFFAOYSA-N 398.551 4.123 0 40 GIAB O=C(Cc1csc(Cc2ccccc2)n1)NCc1nc2ccccc2s1 31604319 YDQRLEFYXNKBEC-UHFFFAOYSA-N 379.510 4.203 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c(OC)c1Cl)NCC2 20506993 PJEZGMVCSXTLHC-HXUWFJFHSA-N 391.895 4.390 0 40 GIAB CCCCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C(=O)OC)cc1)C3 2160176 HAPBUTFCYJLPPI-UHFFFAOYSA-N 393.439 4.279 0 40 GIAB biogenic Cc1cc(NC(=O)COC(=O)c2cccc(Cl)c2)ccc1Br 3385805 VFKYVIZLNYEXGN-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3481602 PNOCRLZOFXHCKK-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=c1[nH]c2ccccc2nc(C(F)(F)F)/c1=N\Nc1ccc2ccccc2c1 3849334 TXZSMWXKCKNVNB-UHFFFAOYSA-N 382.345 4.023 0 40 GIAB CCCCOc1ccc(OCCCCCN2CCN(C(=O)OCC)CC2)cc1 4429339 NXYDDCBVMAOAGA-UHFFFAOYSA-N 392.540 4.189 0 40 GIAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3cccc(C)c3)cc2)cc1 6479891 ACZPVRIBMBOHED-UHFFFAOYSA-N 380.465 4.497 0 40 GIAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccccc2)o1 7605312 UFVYJQUFBHNVID-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@H]3C2=O)c1 102757345 ZBLYLOUOOPRVGQ-XPWALMASSA-N 398.462 4.355 0 40 GIAB Cc1cc(C(=O)NC2CCCCCC2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272026 JBAPZTAGZBLILZ-UHFFFAOYSA-N 398.528 4.253 0 40 GIAB Cc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccco4)n3)c2)cc1 33327422 STHCGSCHBNVWFQ-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2cccc(C)c2)CC1 9062588 VAJFYGXYUMTLDO-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB Cc1nc(N2CCN(c3ccccc3F)CC2)c2c3c(sc2n1)CCCC3 710286 SPJAGMWVLNDQPZ-UHFFFAOYSA-N 382.508 4.344 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 9637861 VQQLYQHFDNUZSO-QHCPKHFHSA-N 381.479 4.458 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 835319 FKSKUOJJASYTFZ-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(F)cc2)s1 23039492 BTZMVYRGIDJGFZ-UHFFFAOYSA-N 386.423 4.404 0 40 GIAB Cc1noc([C@@H]2CCCN(C(=O)C3c4ccccc4Oc4ccccc43)C2)n1 54661474 BKNRVBUSDLQKEN-OAHLLOKOSA-N 375.428 4.022 0 40 GIAB C[C@H]1CCCC[C@H]1N/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21 25227688 PTSJWDACVCTRIA-NYDVKKBQSA-N 395.890 4.431 0 40 GIAB CCOC(=O)c1c(NC(=O)CN2c3ccccc3C[C@@H]2C)sc2c1CCCC2 3288027 AXZQVZBATBIPAU-AWEZNQCLSA-N 398.528 4.193 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2OC)cc1Cl 3235716 JKPXANBRIRYSLG-UHFFFAOYSA-N 399.830 4.306 0 40 GIAB COc1ccc(CCNC(=O)c2cccc(OCc3csc(C)n3)c2)cc1 27446942 LVAWPZSSUJAWHQ-UHFFFAOYSA-N 382.485 4.012 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](c2ccc(C)cc2)N2CCCCC2)cc1 27581670 QPJBXVPDAXPJGY-HSZRJFAPSA-N 380.532 4.280 0 40 GIAB CC(C)(C)OC(=O)N1[C@H]2C=CC=C[C@H]1[C@H]1C=C[C@H]2C=CN1C(=O)OC(C)(C)C 104277636 FRIGDPSCLKFRAD-FJIDUMEYSA-N 386.492 4.406 0 40 GIAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc2c(c1)OCCO2 20140761 ZMYRNMWJTLWTDU-UHFFFAOYSA-N 385.803 4.116 0 40 GIAB Cc1nn2c(COc3ccc(NC(=O)c4ccco4)cc3)nnc2c2ccccc12 2202365 QWNXSLYURXCCQC-UHFFFAOYSA-N 399.410 4.010 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)c(C)c1 10638375 KWOKUKFOVXHLGK-HNNXBMFYSA-N 387.430 4.347 0 40 GIAB CCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@@H]1C[C@@H]1C)c1ccccc1 36391134 DWDALLUMPVYJHC-QFBILLFUSA-N 397.494 4.067 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(F)cc(F)c1 11039012 NJWYZJZJFRQKNX-UHFFFAOYSA-N 380.398 4.349 0 40 GIAB O=C(Nc1nc2ccccc2nc1N1CCCC1)C12CC3CC(CC(C3)C1)C2 12879756 FNTLFKNLEBAFNR-UHFFFAOYSA-N 376.504 4.385 0 40 GIAB C[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1 12861876 QHVANZSZZKYUCE-INIZCTEOSA-N 379.481 4.248 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](Cc1ccccc1)n1cnnn1 12820378 PCWGZSVFZWPOBB-FQEVSTJZSA-N 377.492 4.342 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 13770266 BQFDYFYCLFRASN-MQSCRBSSSA-N 383.463 4.343 0 40 GIAB O=C(COc1ccccc1)NC(=S)Nc1ccc2c(c1)oc1ccccc12 6276932 BGWSHMMCEBCGFR-UHFFFAOYSA-N 376.437 4.478 0 40 GIAB O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 4571970 CEZHKGMCOSMLSG-FWLHOHQNSA-N 383.831 4.268 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(C)cc3)=NN12 5477580 AWBLSBZBJMZZPF-OAQYLSRUSA-N 391.515 4.359 0 40 GIAB CCOc1ccc(CCNC(=O)c2cc(F)c(F)cc2Cl)cc1OCC 14511130 BPZBBEKQQLPJTC-UHFFFAOYSA-N 383.822 4.388 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 6657715 LSBVDJMWUBXIEJ-QGZVFWFLSA-N 384.483 4.457 0 40 GIAB COC(=O)c1cc(NCc2ccc(Cl)c(Cl)c2)ccc1N1CCOCC1 4705410 VFWVNSOXIXNLLO-UHFFFAOYSA-N 395.286 4.229 0 40 GIAB CCOc1ccccc1NC(=O)c1nccnc1-c1nc2ccccc2s1 6758419 UJBIQNSXNGMBNU-UHFFFAOYSA-N 376.441 4.404 0 40 GIAB CN(Cc1cccc(F)c1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 6847598 FNURSYUAXGGBFE-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(NCc3ccccc3)s2)[C@@H]1C 4997441 SJBRMGKXIGJYOD-IIAWOOMASA-N 390.578 4.183 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(Cl)ccc1O 6993520 ZQUIAWMOQOFQAQ-UHFFFAOYSA-N 384.657 4.089 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1N1CCc2ccccc2C1)N1CCCC1 67287952 MVXOEJLCNRDOLU-UHFFFAOYSA-N 375.447 4.173 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(F)ccc3F)o2)c(OC)c1 8940156 ZNJKRAKIMYVPMZ-UHFFFAOYSA-N 392.383 4.007 0 40 GIAB COc1cccc(OC)c1OC(=O)COc1ccc2oc3c(c2c1)CCCC3 7309492 CAPCIDPPJUYQKI-UHFFFAOYSA-N 382.412 4.313 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@H](c1ccccc1)N1CCCC1 7686542 OEHROYVOCBBVSB-SFHVURJKSA-N 393.314 4.326 0 40 GIAB Cc1cc2nc(N(C)CC(=O)Nc3cccc4ccccc34)c3ccccc3n2n1 7777108 BAFLMGKPLVAHNG-UHFFFAOYSA-N 395.466 4.419 0 40 GIAB CSc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 7814087 FYYIOGAJCREROP-UHFFFAOYSA-N 384.530 4.243 0 40 GIAB COc1cccc([C@H](CNC(=O)C2CCC2)c2c[nH]c3ccccc23)c1OC 7986215 GSNAEKPSYWVIJA-IBGZPJMESA-N 378.472 4.233 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12 8319111 ZBKSCMKJQJZIFA-NRFANRHFSA-N 388.467 4.387 0 40 GIAB CCn1nnc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)ccc21 9867878 CONVAFNESCPRCK-KRWDZBQOSA-N 377.473 4.038 0 40 GIAB COc1ccccc1OCC(=O)Nc1c(-c2ccc(F)cc2)nc2sccn12 9865408 HVWPCPPYSQINAY-UHFFFAOYSA-N 397.431 4.228 0 40 GIAB COc1ccc(CCNC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc1 9547464 SZHZGNIXLNWAFY-UHFFFAOYSA-N 377.469 4.068 0 40 GIAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(C2CC2)nn1-c1ccccc1 9534890 DFMPKGURCDYSOY-UHFFFAOYSA-N 386.455 4.129 0 40 GIAB Cc1cc(C)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)cc1C 9641319 KGDCGTNSJXVGCF-XMMPIXPASA-N 392.499 4.385 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cn1)c1ccc(N2CCOCC2)c(F)c1 97001558 LMMJMOILWZXLAH-UHFFFAOYSA-N 393.418 4.102 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@@H]1CCCO1 95975694 BPRJHZSGPITZSU-PELKAZGASA-N 397.191 4.037 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)NC2CCCCCCC2)ccc1OCC 408587271 SSKKIYRKCCUEPF-UHFFFAOYSA-N 398.525 4.045 0 40 GIAB Cc1cccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1C 30955168 OGKWIGIKFMBDKN-UHFFFAOYSA-N 390.487 4.204 0 40 GIAB O=C(NCCc1ccc2c[nH]nc2c1)N1CCC([C@@H](F)c2ccccc2F)CC1 504957498 NVNFRRXRSJPIGK-OAQYLSRUSA-N 398.457 4.377 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 219297251 NGBKLJVBKQWPDI-CQSZACIVSA-N 399.878 4.378 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccccc4)n3)ccc2[nH]1 72354374 UELLDZLPGWKZOC-OAQYLSRUSA-N 383.455 4.306 0 40 GIAB Cc1cc2nc([C@H]3CCCCN3C(=O)CCc3c(C)n[nH]c3C)[nH]c2cc1C 72389461 WCJQEAQCHQRFFB-HXUWFJFHSA-N 379.508 4.206 0 40 GIAB Cc1ccc(-c2nc(-c3cccc(OCC(=O)NCc4ccccc4)c3)no2)cc1 33327255 CPUIQKVSNDUVEL-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1cc(C)cc(C)c1 224530410 CAGRYXRLWHGJLS-HXUWFJFHSA-N 383.488 4.190 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 225439075 SGBVFYGPWRTYTD-KRWDZBQOSA-N 392.474 4.075 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 222410795 PBJMTJNRWDPTBN-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1C 223532009 KHYKNTUAADAXCD-LEWJYISDSA-N 391.544 4.088 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)c1C 136533471 JDFHSKAKCLSVOV-KDURUIRLSA-N 376.456 4.235 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44933131 RHSZMCNAFRXVCS-LPHOPBHVSA-N 386.923 4.438 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)CCNC(=O)c1cccs1 40114518 QCVCZBAIGSDCGU-UHFFFAOYSA-N 379.485 4.275 0 40 GIAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@H](C)COC)o2)cc1 224923769 JKEICPDPVBBOIS-OAHLLOKOSA-N 380.444 4.172 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccccc1Cl 225442871 QSZOHRUKSRXXCJ-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1 191449956 WBQVSNJXWUCFDB-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Br)c(F)c2)cc1Cl 95067969 GEMRNIUMVWHCEU-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB O=C(NCc1cccc(CO)n1)c1ccccc1-c1ccc(C(F)(F)F)cc1 577752445 WGRNPMZOGVHHCU-UHFFFAOYSA-N 386.373 4.190 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482328 HJOAARCPGSVABU-INIZCTEOSA-N 379.460 4.286 0 40 GIAB O=C(c1cccnc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257239863 HRCUQYWWBNFYBM-AZUAARDMSA-N 398.890 4.270 0 40 GIAB COc1ccc2nc(C(F)(F)F)nc(N3CCCC[C@H]3c3ncc[nH]3)c2c1 585083233 DHWSNACMANXHKV-AWEZNQCLSA-N 377.370 4.112 0 40 GIAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)C4CCC4)CC3)cc2)c1 257335129 YIUKZSVGDTZLTP-UHFFFAOYSA-N 390.527 4.099 0 40 GIAB Cc1cc(C)c2oc(N3CCC[C@@H]4[C@@H](NC(=O)C(C)(F)F)C(C)(C)[C@@H]43)nc2c1 1615058126 FTURZIZKONXYMH-KBRIMQKVSA-N 391.462 4.209 0 40 GIAB CSc1ccc([C@H](O)CNC(=O)C2c3ccccc3Oc3ccccc32)cc1 96103140 BOLYVMJCEGZVEM-LJQANCHMSA-N 391.492 4.496 0 40 GIAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@@H](c1ccsc1)c1cccs1 390832492 ZSAMCJJDVNCRQB-INIZCTEOSA-N 395.575 4.272 0 40 GIAB CCc1noc(C)c1C(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615152601 BJLKPRQPJWODQX-JOCHJYFZSA-N 385.483 4.348 0 40 GIAB Cc1nccn1CCCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615153449 CYKUBMWKXCHAQU-NQIIRXRSSA-N 398.526 4.017 0 40 GIAB Cc1oc2ncn3nc([C@H](NC(=O)[C@@H](C)c4ccccc4)C(C)C)nc3c2c1C 12236119 VEZJQMNNPSBMEP-KBXCAEBGSA-N 391.475 4.104 0 40 GIAB O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1cccc(Cl)c1 12758722 GCGDAWNPEULXOW-UHFFFAOYSA-N 395.772 4.041 0 40 GIAB COc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC 13669003 JQEAPTSLXMEFNT-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)OCc3ccc(Cl)c(Cl)c3)CC2=O)cc1 16292901 RDCUPISVWAKYJK-CQSZACIVSA-N 378.255 4.398 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OC)c(Cl)c3)CCOCC2)cc1 16985479 HCYQRORUKQTDGT-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H](C)Cn2cnc3ccccc32)c(OC)c1 19457717 XEQFWPBBDUAFEL-OXJNMPFZSA-N 393.487 4.053 0 40 GIAB COc1cccc([C@@H]2CN(C(=O)C3CC3)[C@H]3CCN(C4CCCCC4)C[C@H]32)c1 19566141 HLJKVWGMRXOSDR-VABKMULXSA-N 382.548 4.054 0 40 GIAB COc1cc(C)c(CN2CCC(c3noc(-c4ccncc4)n3)CC2)cc1C 19567283 SXUNRAHJSZQING-UHFFFAOYSA-N 378.476 4.137 0 40 GIAB COc1cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)ccc1OC(C)=O 3584426 FOUVNMDPSIAQCZ-UNOMPAQXSA-N 387.391 4.118 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(Br)cc1I 690369 HAIBNZMFPDFVFH-UHFFFAOYSA-N 398.038 4.401 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 263588945 AJQRAPNIKHYNJX-HJXAIOATSA-N 390.564 4.398 0 40 GIAB O=C(CSc1nccn1-c1ccccc1)Nc1ccc(Br)cc1 2468148 PIFWPXCHGFLBEL-UHFFFAOYSA-N 388.290 4.366 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)CCCc1ccccc1 4033164 YWHILHAVQDMLNW-UHFFFAOYSA-N 386.455 4.366 0 40 GIAB NC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc2c1CCCCC2 4176868 TURSSZSHBHCCAT-UHFFFAOYSA-N 378.497 4.450 0 40 GIAB COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)sc2c1 5115080 JFFPVPKJIZVJDJ-UHFFFAOYSA-N 395.937 4.228 0 40 GIAB Cc1ccc(Cn2cc(C(=O)Nc3cccc(Br)c3)ccc2=O)cc1 15883126 RRISJCIMWIZGJC-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN(C(=O)Nc2cccs2)C1 49028388 DQZDIHKEAACJJL-GFCCVEGCSA-N 386.502 4.240 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)c1ccc2ncsc2c1 238865434 LQWXTYQQMHDGPH-GOSISDBHSA-N 386.523 4.085 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1F 23649016 MWAMFPSRTRFNNG-UHFFFAOYSA-N 380.385 4.111 0 40 GIAB CCOc1ccc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1OCC 31032761 NBFCQRNSTBYLIS-IBGZPJMESA-N 385.460 4.294 0 40 GIAB Cc1[nH]c2nc(NCc3ccc(C(C)C)cc3)nn2c(=O)c1Cc1ccccc1 101277215 OGWVIEMEUFMVQO-UHFFFAOYSA-N 387.487 4.052 0 40 GIAB Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1 917321 FUGNXOZPHAZONE-UHFFFAOYSA-N 394.928 4.049 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)NCCc4ccccc4)c23)C1 928897 ROIALISWHLXPKM-AWEZNQCLSA-N 397.569 4.267 0 40 GIAB Cc1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C 1221532 ZKHNJUGIYDMDAT-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 1326720 TYYKTMHCPGFURZ-UHFFFAOYSA-N 384.277 4.345 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)c1 1342987 IBZLHMVZGXCXEA-UHFFFAOYSA-N 394.500 4.442 0 40 GIAB O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1 1635926 KONACICBGKAJAG-UHFFFAOYSA-N 375.815 4.101 0 40 GIAB CCCOC(=O)Cn1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 1781933 JXBYOGWDZDKLCA-UHFFFAOYSA-N 376.865 4.040 0 40 GIAB COc1ccccc1NC(=O)Nc1nnc(COc2cc(C)cc(C)c2)s1 2324328 HHYAPPSTFSYKBA-UHFFFAOYSA-N 384.461 4.387 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 2336727 AQRKQVFQWXZAHR-LLVKDONJSA-N 398.557 4.438 0 40 GIAB CC(C)Sc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 2398139 HDZJLFIEXUVQFV-UHFFFAOYSA-N 394.610 4.407 0 40 GIAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1cc(Cl)nc(Cl)c1 2570650 XEBFYBVTEFRKHU-UHFFFAOYSA-N 379.272 4.159 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Nc2nccc(-c3ccco3)n2)o1 2791018 UDJKEPIPHKXKEM-UHFFFAOYSA-N 391.383 4.170 0 40 GIAB O=C(CCC(=O)N1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)s1 3331591 PENRRLCMRUSIKQ-UHFFFAOYSA-N 397.327 4.367 0 40 GIAB CC(C)n1c(S[C@H](C)C(=O)NC2CCCC2)nc2cc(Cl)ccc2c1=O 4948656 RVOUIAFJRFZLQR-GFCCVEGCSA-N 393.940 4.170 0 40 GIAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccccc1 5341839 FHFBPLPSTLMVAQ-AKIFATBCSA-N 382.479 4.133 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@@H]1CC(c3ccc(OC)cc3)=NN12 5501062 PRDYZADNQOQMSZ-QFIPXVFZSA-N 391.515 4.359 0 40 GIAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@H](c1cccs1)O2 5516552 NPKPSTXPHUZRKY-SFTDATJTSA-N 399.479 4.256 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(Br)cc2)cc(OC)c1OC 5576372 BBWKGBAEFOHJDO-RUDMXATFSA-N 393.233 4.094 0 40 GIAB Cc1ccccc1OCc1nnc(SC[C@H]2CCOCO2)n1-c1ccccc1 5882913 IGAQEBSAGMMUBA-GOSISDBHSA-N 397.500 4.010 0 40 GIAB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 6295842 NETALKVNPNHHTN-XDHOZWIPSA-N 376.437 4.360 0 40 GIAB COc1ccc(-c2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1OC 6780245 NFNYPIHGMBYHKB-UHFFFAOYSA-N 399.516 4.377 0 40 GIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)cc1 6919744 SDBMEVXIESBMJD-UHFFFAOYSA-N 395.480 4.095 0 40 GIAB O=C(CNC(=O)c1cccs1)Nc1nc(-c2ccc3ccccc3c2)cs1 6967501 UHFPTQUSHBPIPH-UHFFFAOYSA-N 393.493 4.393 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)o2)c1 7160365 GGTFPKWKTPQORN-UHFFFAOYSA-N 397.504 4.396 0 40 GIAB CCc1ccc2c(COC(=O)c3cccnc3SC(F)F)cc(=O)oc2c1 7284157 BXCYIORMWQJVGX-UHFFFAOYSA-N 391.395 4.422 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCC(=O)c1ccccc1 7427881 DSFRODVLXVXRAH-UHFFFAOYSA-N 380.396 4.316 0 40 GIAB COc1ccc(C)cc1-n1nnc(-c2nc(-c3ccccc3Cl)no2)c1C 7615902 TUTRDMBGZSFFMC-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cccc2ncccc12 7990865 VLGZCUPXIGPZDL-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB CCOCc1c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)oc2ccccc12 8231371 AMAKHVZHEVYIOP-SFHVURJKSA-N 382.460 4.129 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccccn1 8290023 BXIKBUWFZFNRBI-CCEZHUSRSA-N 380.451 4.264 0 40 GIAB O=C(Nc1cccc(Oc2ccccc2)c1)c1ccc2c(=O)n3c(nc2c1)CCC3 8402007 JZTMIOWBVKPSAN-UHFFFAOYSA-N 397.434 4.387 0 40 GIAB Cc1ccc(C)c(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCS2)c1 8410761 MTRMLAVVJCGVFR-UHFFFAOYSA-N 396.512 4.257 0 40 GIAB Cc1c(NC(=O)COC(=O)c2ccccc2)ccc(Br)c1Cl 8433626 IHQVMKOXIBTXSZ-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 8993233 YFLWABMKDLQYLU-OAQYLSRUSA-N 376.387 4.321 0 40 GIAB CC(=O)Oc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)oc12 9431174 KTDTYYWLMFNDMF-UHFFFAOYSA-N 382.759 4.089 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 10009681 NZJBCFBSFGGSOR-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccc([C@@H](NS(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)cc1 10515040 YYCURCQNULKMFJ-GOSISDBHSA-N 379.453 4.403 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1nc(Cl)ccc1Cl 11140393 UUQHTSNIIQCVFR-UHFFFAOYSA-N 384.650 4.421 0 40 GIAB O=C(c1cc2c(s1)CCC2)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1 12183089 PRIXJTXFJVBFFV-KSSFIOAISA-N 384.526 4.185 0 40 GIAB C/C=C/C(=O)N1CCC(c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)CC1 12219351 URRIDNWIIJZLCX-AATRIKPKSA-N 394.441 4.328 0 40 GIAB Cc1cccc(OCC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1C 12769774 LYQLMXQQXRRTPK-DEOSSOPVSA-N 385.467 4.464 0 40 GIAB COc1ccccc1CN(C)CC(=O)N[C@@H](c1ccc(C)cc1)c1cccs1 12802845 GCEYDXBFQQMARW-QHCPKHFHSA-N 394.540 4.403 0 40 GIAB CSc1cccc(N2C[C@@H](C(=O)N(C)c3nc4ccccc4s3)CC2=O)c1 12821108 VEUMSFGLFQWISI-ZDUSSCGKSA-N 397.525 4.034 0 40 GIAB CCCc1noc(CCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)n1 12873322 RNUCYQVXEGFKNW-UHFFFAOYSA-N 386.477 4.034 0 40 GIAB O=C(NC1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1)c1ccccc1 12894153 AQCAAIDZEITSMB-UHFFFAOYSA-N 395.890 4.389 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccc(COCC(F)(F)F)cc3)cnc21 12999348 KMTIIEHAJDMMDZ-UHFFFAOYSA-N 392.381 4.343 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)COc1cccc2ccccc12 13684182 GFECXWRWUCMFSR-UHFFFAOYSA-N 376.456 4.387 0 40 GIAB CCCCn1c2ccccc2c2nnc(SCn3nnc4ccccc43)nc21 13942901 CVTAWDKFWVPZBM-UHFFFAOYSA-N 389.488 4.274 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)NCc1ccccc1 13991506 ILWKLFXVDJYFKZ-FOCLMDBBSA-N 386.451 4.277 0 40 GIAB NC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCCC2 14139301 JNRYMDOVWLYJSH-UHFFFAOYSA-N 383.300 4.214 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)Cn1nc(-c2ccccc2)oc1=S 14187235 ORNTWGNEZJOENQ-UHFFFAOYSA-N 391.500 4.207 0 40 GIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1O[C@H](C)CC 15008991 PWMOCXABKJIPKX-KELUXRKGSA-N 394.496 4.033 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)Cc1coc2cc(OC)ccc12 15608880 YOPIBLQGSZXMAQ-CQSZACIVSA-N 380.444 4.151 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCC2)o1 15860439 QCEXUZCFQFCMTM-LJQANCHMSA-N 379.460 4.200 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 15883225 RFFOZRSJKZSXCN-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2cnc3c(cnn3C(C)C)c2)c(OC)c1 16106616 MWLDZFXDNHTJBQ-AATRIKPKSA-N 380.448 4.071 0 40 GIAB C[C@H](Sc1nnc(-c2ccncc2)o1)C(=O)c1ccc(OC(F)F)cc1 16739419 JUDJWJHFKYGBEW-JTQLQIEISA-N 377.372 4.097 0 40 GIAB COc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1Br 17064649 NEZDXBBSTDZXMC-UHFFFAOYSA-N 388.183 4.407 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1C 18241397 NKVXOFHTVOFMGL-BGYRXZFFSA-N 376.456 4.235 0 40 GIAB NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2)C1 19371925 XTRMLNVUZKHIMN-VWLOTQADSA-N 385.511 4.059 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CC(C)C)C1 19528874 ZZORSZGHRSUFNW-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB COc1ccccc1CNc1cc([C@@H](C)Cn2nc(C)c(C)c2C)nc(C)n1 19717885 NJXJPNKSVVHYAB-AWEZNQCLSA-N 379.508 4.331 0 40 GIAB CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(Cl)cc2)n1 19910762 YYQBQONBQVYRMR-UHFFFAOYSA-N 376.847 4.346 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 20105751 DABDLYCJZJZAKX-SFHVURJKSA-N 380.488 4.254 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1Br 20142330 DCVLXJGDHGWWHP-UHFFFAOYSA-N 398.640 4.452 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CCN(Cc2cccc(F)c2)CC1 20494850 SCLKNZHHHBZJPD-UHFFFAOYSA-N 381.373 4.194 0 40 GIAB COc1ccc(OCc2noc(CN(C)Cc3ccc(Cl)s3)n2)cc1 22189804 BZILRDSMWAYGNZ-UHFFFAOYSA-N 379.869 4.004 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccccc4C)CC3)o2)cc1 22888084 FTKZXDJKPXIZNE-UHFFFAOYSA-N 389.499 4.240 0 40 GIAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@@H](c1cccs1)N1CCOCC1 23180964 JYYTXZFHEFCUAB-UZLBHIALSA-N 386.561 4.237 0 40 GIAB CC(C)(CNC(=O)Cc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1 25461291 XQSYFSNZRWPTLN-UHFFFAOYSA-N 390.449 4.201 0 40 GIAB CC(=O)NCc1ccc(-c2nc(NC(=O)c3ccc(C)s3)sc2C)s1 30157398 KIHWUOGKNHJHCT-UHFFFAOYSA-N 391.543 4.438 0 40 GIAB Cc1noc2ncc(C(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc12 30300308 FVGLXHLUQJZHFL-UHFFFAOYSA-N 375.350 4.355 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCCC2)cc1 30939566 GPYQSPOWKXFJIV-UHFFFAOYSA-N 393.531 4.455 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccccc3)n2)cc1OC 36630835 ZEAKEIQIWFNNQF-ZDUSSCGKSA-N 384.457 4.233 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cc4ccccc4c(=O)[nH]3)ccc2s1 40082898 IEOUROPEQOQEAQ-UHFFFAOYSA-N 392.436 4.172 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 40105938 WQMVYLCCNFMMAH-LBPRGKRZSA-N 386.300 4.244 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 44852668 JNUPAPYDKZPHKK-ICSRJNTNSA-N 380.532 4.424 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)N(C)[C@@H](C)c2ccccc2Cl)cc1 47488604 IQJRUEXSIUHXFX-ZDUSSCGKSA-N 375.856 4.150 0 40 GIAB Cc1cc(C)c2cc(C(=O)OCc3ccc(C(=O)N4CCCC4)cc3)[nH]c2c1 48262728 FCYJQXDGPCVABG-UHFFFAOYSA-N 376.456 4.378 0 40 GIAB Oc1ccc(-c2n[nH]cc2CN(Cc2cccc(F)c2)C[C@H]2CCCO2)cc1 57811159 LGHPRDJYWANGFT-OAQYLSRUSA-N 381.451 4.103 0 40 GIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc32)cc1OCCC 58005564 BBKDMGNAWDVTQY-QGZVFWFLSA-N 382.460 4.329 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCCC[C@H]1Cc1ccccc1)c1ccc(C)cc1 72280398 XTQKJRXFTYFYSF-GOTSBHOMSA-N 378.516 4.186 0 40 GIAB Cn1cc(CN2CCC[C@H](c3cccc(Cc4ccccc4Cl)n3)C2)cn1 72349986 XBCOKMUKRJQMRP-IBGZPJMESA-N 380.923 4.439 0 40 GIAB COCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357865 RUMBONBREDJAAO-SFHVURJKSA-N 378.394 4.001 0 40 GIAB O=S(=O)(c1ccccc1Cl)N(CCc1cccs1)Cc1ccoc1 90612387 KQDGLQSCNVXDGS-UHFFFAOYSA-N 381.906 4.428 0 40 GIAB CC(C)C[C@@H](Nc1ncnc2cc(Cl)ccc12)C(=O)Nc1nccs1 95455663 JTSGKKGQGKBYMM-CQSZACIVSA-N 375.885 4.205 0 40 GIAB COCCn1ccc2c(NC(=O)c3cc4ccccc4n3CCOC)cccc21 95474340 MYQQKRQERZULAE-UHFFFAOYSA-N 391.471 4.141 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)c2ccc([S@@](=O)C(C)C)cc2)cc1 95962878 JEZQSUMXNZLHKD-HHHXNRCGSA-N 381.501 4.257 0 40 GIAB CCOC(=O)CCC(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 96124424 XPTHZCOISPJGBY-UHFFFAOYSA-N 396.472 4.231 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(F)c(F)c2)S1 96231134 AAALQLSEUCKZOJ-WBMJQRKESA-N 393.459 4.471 0 40 GIAB CCc1ccc(-c2noc(Cn3nc(-c4ccc(C)c(C)c4)ccc3=O)n2)cc1 96322863 CYKRPVZOFYXQSF-UHFFFAOYSA-N 386.455 4.188 0 40 GIAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cc1 97002642 FKTLIKQILXSYGC-SJKOYZFVSA-N 393.468 4.363 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916083 AWVQXSVXAYIKEY-OICSPEQSSA-N 398.591 4.486 0 40 GIAB COc1ccc(CCCNC(=O)c2cc3ccccc3cc2OC)cc1OC 219392776 DHGPONHGLMEZHQ-UHFFFAOYSA-N 379.456 4.228 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(C)n(CCOC)c3C)N21 222694112 RFEGYSZMCYBGIJ-PWIZWCRZSA-N 384.549 4.126 0 40 GIAB CC[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223019259 HEMWXAQKFFPUHF-DEOSSOPVSA-N 392.543 4.279 0 40 GIAB COc1ccc(CCCNS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 223195379 CTBLQYRKISFYCE-UHFFFAOYSA-N 391.533 4.047 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC(C)C 223196224 BHMYZNLEURIWJJ-QFIPXVFZSA-N 398.522 4.338 0 40 GIAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 223838426 BSTLXNVLHYVECV-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB Cc1cccc(OCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)c1C 223950735 NGAZZBXERXFQGP-HNNXBMFYSA-N 392.293 4.028 0 40 GIAB O=C(NCCOc1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 224328635 GCMGPWWAJLZTEV-UHFFFAOYSA-N 386.495 4.448 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCc2ccc(OC)cc2)c(C)c1 225557259 BPJVPEGKATVHQX-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225570269 GCQHSONCWGXLNH-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCC3)cc2)CCC[C@@H](C)C1 225662646 JVPXZYWMGZMCGG-XXBNENTESA-N 388.552 4.475 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c2cc(Br)ccc21 225727370 NBLQHIOTVJGVLQ-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB O=C(c1ccc(F)cc1Cl)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225731748 FMBAOAXZRSRRCL-LBPRGKRZSA-N 388.748 4.186 0 40 GIAB CCOC(=O)c1cccc(NC(=O)COc2cccc(C(F)(F)F)c2)c1C 225811858 QBXGLIJYFMKCQD-UHFFFAOYSA-N 381.350 4.208 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)ccc1OCC 225831757 OURVWLJIQVOXNN-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccccc21 257198542 BZWKNVPOTFOSOP-LNGMVNIQSA-N 389.543 4.214 0 40 GIAB Cc1cnc(C(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cn1 257217573 CZOBWDVHJYMQGI-INIZCTEOSA-N 391.450 4.001 0 40 GIAB CCN(Cc1ccc(OC)c(Cn2ccnc2C)c1)[C@@H]1CNC2(CCCCC2)C1 257243791 IIOBHAVQSSOHIW-QFIPXVFZSA-N 396.579 4.135 0 40 GIAB COc1cc(/C=C\[N+](=O)[O-])ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543123 PERCFFYKEROYFZ-KAMYIIQDSA-N 396.443 4.148 0 40 GIAB Cc1c(F)cccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408999284 QOBIRFNQHUEUOO-NRFANRHFSA-N 392.430 4.473 0 40 GIAB O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1ccc(Cl)cc1 409156146 SEAKZNWQPNKMBU-UHFFFAOYSA-N 375.837 4.077 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O 409246295 AMXOGAWJGRMWTI-LDADJPATSA-N 398.434 4.106 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)c3scnc3C3CCCC3)cn2)C[C@@H](C)O1 526031613 ZFWJPBDOAVNHHV-OKILXGFUSA-N 386.521 4.062 0 40 GIAB CCC[C@@H](C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C)c1ccccn1 585080811 OBSKKELEJQLJSV-OAHLLOKOSA-N 393.409 4.205 0 40 GIAB O=C(Nc1cccc(OCCF)c1)N1CC[C@]2(c3ccccc3)[C@@H](C1)C2(F)F 585100456 XCAPVTKYEGSLBS-QUCCMNQESA-N 390.405 4.476 0 40 GIAB Cn1cc([C@H](NC(=O)N[C@@H]2CCCc3ccc(Cl)cc32)C(F)(F)F)cn1 626539600 WUIYGAYFUMFKTH-CABCVRRESA-N 386.805 4.054 0 40 GIAB O[C@@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2 2407370 QYCGHCGVHINPBT-YFXJRYMSSA-N 383.463 4.423 0 40 GIAB CCn1ncc(CN(C)C(=O)c2ccccc2COc2ccc(F)cc2F)c1C 2788360 APDZVKPRYAUXOH-UHFFFAOYSA-N 399.441 4.341 0 40 GIAB CC[C@H](C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O 3507339 BMEUXWYOZKHVRX-AWEZNQCLSA-N 382.485 4.446 0 40 GIAB CC(C)[C@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 32744931 VYRBLICUCPDWBB-IBGZPJMESA-N 379.909 4.017 0 40 GIAB COc1ccc([C@@H](NC(=O)c2nc(SC)ncc2Cl)c2ccccc2)cc1 32753545 AMRGKGLFAJWLNQ-KRWDZBQOSA-N 399.903 4.380 0 40 GIAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc[nH]3)c3ccccc3n2)cc1 6170557 XJWJTADPFFSLGR-UHFFFAOYSA-N 386.407 4.278 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1 7881993 NYKCKROAMVAHEF-CYBMUJFWSA-N 391.254 4.188 0 40 GIAB COc1ccccc1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 12023769 XGFOSGPQFGUZRU-UHFFFAOYSA-N 383.451 4.478 0 40 GIAB Clc1ccc(OCCCSc2nnc(NC[C@H]3CCCO3)s2)cc1 21737936 WVNOMWKWMDVIOK-CQSZACIVSA-N 385.942 4.344 0 40 GIAB CCOc1cc(CNn2cn[nH]c2=S)ccc1OCc1ccc(Cl)cc1 8254556 MZTYTSVBRZZVGN-UHFFFAOYSA-N 390.896 4.315 0 40 GIAB Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1 8637975 ZPXQDWLBSHVOEI-NRFANRHFSA-N 377.509 4.432 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c1 12297010 OZMCBFGZCOGUIV-SFHVURJKSA-N 394.423 4.442 0 40 GIAB biogenic Cc1ccccc1CN1CCC(NC(=O)CCc2ccc(Cl)s2)CC1 53968554 DYUIMROJOJEIHV-UHFFFAOYSA-N 376.953 4.423 0 40 GIAB COc1ccc(-c2cc(=O)c3c4c(ccc3o2)OCN(Cc2ccco2)C4)cc1 54268742 HJIWCHGAXLDTQV-UHFFFAOYSA-N 389.407 4.414 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)Cc1ccc(Cl)cc1 1106388 UTDTZESKYASSSV-UHFFFAOYSA-N 397.891 4.304 0 40 GIAB O=C(CCCc1ccccc1)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F 1101551 RDPSJNQLKMOYGU-IBGZPJMESA-N 382.426 4.429 0 40 GIAB Cc1sc2nc(-c3cccnc3)nc(NCCNc3ccccn3)c2c1C 24752313 SOIPIPNUVDOHRQ-UHFFFAOYSA-N 376.489 4.289 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)N3CCC(C(=O)Nc4ccccc4)CC3)o2)c1 24856355 XKBZSFLOURXELL-KRWDZBQOSA-N 390.487 4.457 0 40 GIAB COc1ccc(CCC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1 24986686 JFDQOWFABXUHIC-DEOSSOPVSA-N 385.467 4.410 0 40 GIAB COc1ccc(C[C@H](C)N(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)cc1 57265293 PJYWIEGOQMHLCO-ZDUSSCGKSA-N 379.460 4.120 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)N2CCO[C@H]3CCCC[C@@H]32)cc1 78733287 HEFSINZBTMLIMF-PMACEKPBSA-N 381.476 4.008 0 40 GIAB CC(=O)Nc1sc(NC(=O)COc2ccccc2F)nc1-c1ccc(C)cc1 35671528 SVTMJEXWNOHQHF-UHFFFAOYSA-N 399.447 4.234 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c1C 3312503 CYJYXGKPOQSWQN-MRXNPFEDSA-N 376.456 4.140 0 40 GIAB CCOc1ncccc1NC(=O)NCc1cccnc1Oc1cccc(F)c1 58105048 DWAKLXBAYWUJJE-UHFFFAOYSA-N 382.395 4.128 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)N(Cc3ccccn3)C3CC3)cc2F)C[C@H](C)O1 48235242 ZSFCJMUGYOODAZ-HOTGVXAUSA-N 398.482 4.031 0 40 GIAB COc1ccc2nc(C)c(C(=O)NCc3ccc(OC4CCCC4)nc3)cc2c1 48289478 WSOHVWQRLLKTNY-UHFFFAOYSA-N 391.471 4.198 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 27747100 VWEMGBSMRUKBEL-HSZRJFAPSA-N 396.531 4.441 0 40 GIAB biogenic CC(C)(C)OC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2250246 USJNQDUMQBVKNK-UHFFFAOYSA-N 378.407 4.250 0 40 GIAB Cc1ccc2[nH]c3c(N4CCN(C/C=C/c5ccccc5)CC4)ncnc3c2c1 2298388 DYEBQLXAXWCNAY-VMPITWQZSA-N 383.499 4.255 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2356492 ASRCQGRHXLPHCD-GFCCVEGCSA-N 393.878 4.338 0 40 GIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)nc(N)c23)C1 2357441 YISFPFOHSGYFNO-LLVKDONJSA-N 384.530 4.129 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC 12771829 HGECZCIHILMNRO-UHFFFAOYSA-N 388.855 4.325 0 40 GIAB Cc1cc(S(=O)(=O)N[C@@H]2CCSc3ccccc32)ccc1Br 12894973 PYGGJTFHSNYCJF-OAHLLOKOSA-N 398.347 4.273 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)Nc1cccc(N2CCCC2=O)c1 12944937 YTOLVNCVYLLFPV-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB Cc1nc(C2(NC(=O)Cc3csc(-c4cccs4)n3)CCCCC2)no1 12921889 BMVHSENIEXKCKV-UHFFFAOYSA-N 388.518 4.081 0 40 GIAB CC(C)[C@H](N[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc2c(c1)OCCO2 12913277 FLIYCJZBJXVOGC-XZOQPEGZSA-N 394.515 4.108 0 40 GIAB COC(=O)/C=C/c1ccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c(OC)c1 13014573 JTVXIDAVOZFJOW-SICOMBFOSA-N 397.471 4.411 0 40 GIAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCC(C)CC2)s1 13137588 KVLCMNFJEWGAPG-CYBMUJFWSA-N 392.550 4.029 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCc1c[nH]c3ccccc13)CC2 4090449 CJDSGLREDKJTNZ-HNNXBMFYSA-N 378.472 4.264 0 40 GIAB biogenic O=C(CSc1nccn1-c1cccc(F)c1)NC12CC3CC(CC(C3)C1)C2 5263365 ZIIRDHJCVHBKRP-UHFFFAOYSA-N 385.508 4.189 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(COc3cccc(C)c3)o2)c1C 5293698 WUJZOGVMHSRYHD-UHFFFAOYSA-N 399.472 4.080 0 40 GIAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1c1ccc(O)cc1 5214755 JNVIJRJKGTXYDS-ZROIWOOFSA-N 376.231 4.396 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCC2 5308390 MVXLIJSVZUOEGC-JTQLQIEISA-N 379.865 4.083 0 40 GIAB CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1ccccc1 5311441 VAAMEPNASUGPHU-UHFFFAOYSA-N 396.520 4.007 0 40 GIAB O=C(COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)N1CCCC1 14253406 GNYGGLUDNNVUOK-UHFFFAOYSA-N 399.830 4.240 0 40 GIAB C=C/C(=C/C=C/C)S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccccc1 6613313 PFWOTMCWQOORHP-FHYORIDWSA-N 396.512 4.416 0 40 GIAB COC(=O)c1cc(NCc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 4705554 NRTNEJNXEGFVAA-UHFFFAOYSA-N 395.286 4.229 0 40 GIAB Nc1nc(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCC3 4785798 WGGATUJIZNXHQL-UHFFFAOYSA-N 375.906 4.391 0 40 GIAB Cc1ccc(OCCCn2c(CCNC(=O)C(C)C)nc3ccccc32)cc1 6752630 HFRFPXPSKLYDAY-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB Cc1nc(Nc2nc(C)c3ccccc3n2)[nH]c(=O)c1Cc1cccc(Cl)c1 17879154 NEOIFCNJDHUYDP-UHFFFAOYSA-N 391.862 4.318 0 40 GIAB O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(-c2nnc3n2CCCCC3)cc1 7399115 SVYNIHJTDSBZKB-UHFFFAOYSA-N 386.499 4.341 0 40 GIAB Fc1cccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2cc(Cl)ccc23)c1 7615889 KAGGJNHCEYLPRT-HNNXBMFYSA-N 397.841 4.328 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2 71281800 KNKFKXVAMBQVFP-YOEHRIQHSA-N 398.532 4.218 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C(=O)Nc2ccccc2)c1C 7896136 ZTRFVPPEVYGSGG-UHFFFAOYSA-N 390.439 4.348 0 40 GIAB O=c1[nH]cnc2c1N=C(c1ccccc1)C[C@H](c1ccc(Br)cc1)N2 9380346 UXRLQBRVDGKKTQ-MRXNPFEDSA-N 395.260 4.210 0 40 GIAB O=C(Nc1cc(-c2ccccc2)n[nH]1)c1ccn(COc2ccccc2Cl)n1 28242633 GDKWEOCWBJFMSX-UHFFFAOYSA-N 393.834 4.215 0 40 GIAB FC(F)(F)c1cccc(C2(c3nnc(-c4ccncc4)o3)CCOCC2)c1 71889745 OVDDKGMXJKRTHP-UHFFFAOYSA-N 375.350 4.247 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCCC[C@@H]1Cc1ccccc1)c1ccc(C)cc1 72280395 XTQKJRXFTYFYSF-DHIUTWEWSA-N 378.516 4.186 0 40 GIAB CN(C)C(=O)c1ccc(CSc2nnc(NC3CCCCC3)s2)cc1 97569240 HXEXTZIQNNWMAD-UHFFFAOYSA-N 376.551 4.277 0 40 GIAB CC[C@@H]1CN2CCC[C@@H]2CN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1 95416227 WQYVKMTWYWANPX-IAGOWNOFSA-N 375.488 4.238 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)N1CCC(CCc2ccc(OC)cc2)CC1 89274723 BZXQCNRARQXBOY-MUUNZHRXSA-N 399.556 4.308 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)c1 409302105 HLIFWHFSKGMNBP-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3cc(F)ccc3C)c(=S)o2)c1 409158724 YQFHBASVSWKGRJ-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB CCOc1ccccc1NC(=O)COc1ccc(-c2nc(C(C)C)no2)cc1 32578687 DRUZREFHTBCUBA-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc4ccccc34)C2=O)CC1 409317654 RAALJYAJRYNUTA-CPNJWEJPSA-N 394.496 4.135 0 40 GIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC[C@H](C)C2)cc1 36066074 NPJXTFGFFGMBLT-SUMWQHHRSA-N 386.521 4.025 0 40 GIAB COc1ccc(CN(C)C(=O)COc2cc(C)c(Br)c(C)c2)cc1 218831471 KZHZGDVIEKIAAW-UHFFFAOYSA-N 392.293 4.112 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(C)cc3C)n2)c1 219537909 FFWGATKTKSDOFL-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl 32609996 HILJTULJKXFGME-CHWSQXEVSA-N 396.274 4.068 0 40 GIAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)NCc1ccccc1F 71326360 XEUJUJSLMDZNQJ-UHFFFAOYSA-N 376.844 4.313 0 40 GIAB Cc1cc(-c2ccc(N)nc2)cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72353611 ZVPITEGSDOGIEG-LJQANCHMSA-N 378.520 4.321 0 40 GIAB C[C@@H](NC(=O)c1ccccc1I)c1ccc2c(c1)CCC2 223158290 PAMJFCVHJOQTDY-GFCCVEGCSA-N 391.252 4.271 0 40 GIAB OC[C@H](N[C@H]1CCN(Cc2ccccc2)C2(CC2)C1)c1cccc(Cl)c1F 570514909 XTWWEIIPHVXUKF-PXNSSMCTSA-N 388.914 4.299 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC(C)C)cc2)cc1OC 44880135 SWMXIEONXSJEBT-HNNXBMFYSA-N 389.517 4.288 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2C)cc1 224593089 ZINYOPRKGICUHN-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1ccc(=O)c2ccc(Br)cc21 225738822 FXPSEEDSOFEKFA-UHFFFAOYSA-N 399.288 4.274 0 40 GIAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCC3)n2)C1 226009509 RXNXYJIYXCWVHG-BETUJISGSA-N 381.977 4.231 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 223925610 DAIUSQFWVZPWKZ-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@H](C)Oc3cccc4c3CCCC4)CC2)c1C 224629230 CDISZJDNIGKTKH-FQEVSTJZSA-N 392.543 4.298 0 40 GIAB O=C(c1ccoc1)N1CCC(c2nc3ccc(Nc4ccccc4)cn3n2)CC1 96038325 RVHOPARRNVSKEV-UHFFFAOYSA-N 387.443 4.086 0 40 GIAB COc1ccc(-n2cnc3c2[C@@H](c2ccc(OC)c(O)c2)SCC(O)=N3)cc1 95479655 HBFMHHMMHGAWDG-LJQANCHMSA-N 397.456 4.019 0 40 GIAB C[C@@H](c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 583156157 KAORPPIDZHPYDA-LBPRGKRZSA-N 381.856 4.141 0 40 GIAB CCc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC(C)(O)CC2)cc1 678267509 KPHCGIBXNAGVKA-UHFFFAOYSA-N 375.516 4.449 0 40 GIAB CC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc2c(=N)[nH]oc2c1 627802354 QPFPYNQEUFYCIY-AWEZNQCLSA-N 391.393 4.144 0 40 GIAB C[C@@H]1CCc2ccccc2N1CCNC(=O)c1ccnc(Oc2ccccc2)c1 1654220020 BRCPIAWCGLFQQT-GOSISDBHSA-N 387.483 4.445 0 40 GIAB O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(F)c(F)c1 5259299 POCVPZDZOUCUNU-UHFFFAOYSA-N 380.398 4.274 0 40 GIAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 5769755 NVPSIOBTQXEALR-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB O=C(CCc1cccnc1)N1C[C@@H](c2cc(C(F)F)[nH]n2)[C@H](c2ccccc2)C1 12129262 XZTABJVKDQNWHZ-ZWKOTPCHSA-N 396.441 4.085 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1 14628067 ASNRODHLYINMOO-UHFFFAOYSA-N 383.835 4.320 0 40 GIAB Cc1ccccc1OCCC(=O)N1CCC[C@@H]1c1nnc(-c2ccsc2)o1 19237382 ZMBSKLVVNSQZDY-MRXNPFEDSA-N 383.473 4.239 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)c2snnc2C)n1 19691315 XWAOIJUHFKIKNC-SFHVURJKSA-N 382.464 4.333 0 40 GIAB O=C(CCc1ccccc1F)N1CCCC[C@H]2NCC[C@H](c3ccccc3)[C@H]21 19373905 CCQXLGJDAZDTAN-KIFXHHALSA-N 380.507 4.285 0 40 GIAB CC(C)OCc1ccc(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)o1 1888903789 CEFAFUDGUZCSFD-UHFFFAOYSA-N 379.460 4.168 0 40 GIAB COc1cccc(-c2ccc(-c3noc(-c4ccccc4OC)n3)c(OC)n2)c1 2421498 MMWKKDBQJNIXBR-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3C)ns2)cc1 4167476 LTNLEMZZZRWKBJ-UHFFFAOYSA-N 383.498 4.447 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 8840835 KKJPVLPPOPEJMO-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)Nc1ccccc1Cl 43983942 YOOSECSGRDWTFA-UHFFFAOYSA-N 387.867 4.373 0 40 GIAB CC[C@@H](C)N(C(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1)[C@H](C)CC 40152155 FDPBEALZDFWNBF-HUUCEWRRSA-N 394.562 4.009 0 40 GIAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)c1cc(F)ccc1F 51288135 OJLIGWCOSWYEDO-FQEVSTJZSA-N 378.378 4.075 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c1 956590 WWWQEYFOQPRMPC-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C1CCCCC1 1003948 GTKMJHUTOHYOFJ-UHFFFAOYSA-N 387.549 4.142 0 40 GIAB Fc1ccccc1N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1 1370717 MGJWYPNBILKVAZ-UHFFFAOYSA-N 391.475 4.219 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(C(=O)O)cc1 2488768 QQCSNHMVZLWUQE-UHFFFAOYSA-N 378.862 4.379 0 40 GIAB S=C(NCCc1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2781705 PWZLLRLYPZUDEW-UHFFFAOYSA-N 394.371 4.233 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)c1 3219597 LNGXNXDHOPKVDK-CQSZACIVSA-N 391.920 4.356 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)NC1=S 3662907 QDLUPZUBGUHNCM-PDGQHHTCSA-N 386.904 4.387 0 40 GIAB COc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)SCC3)cc1 4106538 DXVYAUWQGQLKSC-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)oc3ccccc34)n2)cc1 4568719 HVSOENBOESKOCN-UHFFFAOYSA-N 383.411 4.187 0 40 GIAB COc1ccc(C(=O)CCNc2ccc(C(=O)N3CCCC[C@H]3C)cc2)cc1 4594037 MHYJPXMKGLGLDM-QGZVFWFLSA-N 380.488 4.395 0 40 GIAB Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)c1 4682176 OGDVXPSWMHLWCP-UHFFFAOYSA-N 394.496 4.067 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCn2cccc2[C@H]1c1ccccc1F 4853813 MIRBHFANSQQFDD-LJQANCHMSA-N 390.867 4.075 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1Br 5679687 LYNNDJVTAPRGSF-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1ccccc1F 6202586 PPLUKEIQRCPGIX-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)c1 6596389 ANLXEZWCOCKWLZ-UHCBGPFTSA-N 386.561 4.293 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCCC1 6615684 MZVCSPCAIBNNCN-FMIVXFBMSA-N 385.920 4.467 0 40 GIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)c2ccccc12 6642989 LZDFIMUBKGSALE-FQEVSTJZSA-N 381.859 4.189 0 40 GIAB CCOC(=O)c1ccc(COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)cc1 6956269 KPOGBWASJJEDGQ-UHFFFAOYSA-N 378.380 4.293 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccc(SC(F)(F)F)cc1 7117870 PYVSFSNPCZBYDL-UHFFFAOYSA-N 379.407 4.468 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 7306323 VYRDLHLBHWSZPI-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)n2)c1 7780974 QMHQCVNPLLTMDI-CQSZACIVSA-N 385.851 4.091 0 40 GIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N(C)c1ccccc1 7843814 ILHWYPSLVYSIHD-CQSZACIVSA-N 398.557 4.409 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)COc3cccc(F)c3)n2)cc1 7973756 JDSYBPJJXSRGNX-UHFFFAOYSA-N 386.448 4.156 0 40 GIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCCCCC1 8181503 IGYOTHQYMIAWNF-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB COc1ccccc1CN(C(=O)Nc1ccccc1)c1nnc2n1CCCCC2 8495993 CTJSOWXKDLAREU-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1C 11257469 SCKPJPLZWBAIKE-UHFFFAOYSA-N 389.499 4.240 0 40 GIAB NC(=O)c1ccccc1OCc1csc(-c2cccc(Br)c2)n1 11646482 RDRDRCVZXRCSBO-UHFFFAOYSA-N 389.274 4.251 0 40 GIAB COc1ccccc1NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1 12227082 FWWCNSXTYCEKCT-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccsc3)cc2)cc1C 12525947 VGOIWURPJPXDAM-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB CCc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 12917438 CXAUWVQQKJSKPW-UHFFFAOYSA-N 375.472 4.328 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)O)c2c(-c3cccc(OC)c3)[nH]nc2n1 13363572 LMCZJLDOPZGWNX-UHFFFAOYSA-N 389.411 4.397 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 13542962 DIJBBUIOWGGQOP-WMKCGOMXSA-N 396.549 4.342 0 40 GIAB biogenic O=C(O)c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1 13814562 MQKVRVAKULRPGP-UHFFFAOYSA-N 387.439 4.426 0 40 GIAB COc1cccc(CN(C)C(=O)c2cccc(NC(=O)c3cccs3)c2)c1 14085166 BZFGAGNNSRMJEY-UHFFFAOYSA-N 380.469 4.281 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N(C)[C@@H](C)c2ccccc2)c(OC)c1 15367104 WRZGNUPICYVYHW-LAUBAEHRSA-N 382.504 4.060 0 40 GIAB COc1cc(CN[C@@H](c2ccc(C)cc2)c2cccnc2)cc2c1OCCO2 19136778 GAYKTLAZRUCFPO-QFIPXVFZSA-N 376.456 4.049 0 40 GIAB N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 19330742 HIZKGMWQBGFEAP-AWEZNQCLSA-N 385.393 4.117 0 40 GIAB COc1cc(C)c(CN2CCCC[C@@H]2c2ncc3c(n2)CCN(C)C3)c(C)c1C 19566941 OCPJBNNQDBDBKP-JOCHJYFZSA-N 394.563 4.126 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1 20151562 YJKZCWWZBVCCEP-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB COc1ccc(SCC(=O)NCCSCc2cccc(Cl)c2)cc1 20491333 AYQFEKMXJLNYHD-UHFFFAOYSA-N 381.950 4.490 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OC3CCCC3)c1)CC(O)=N2 20744526 BKLSUMXBCQBNIA-SFHVURJKSA-N 389.459 4.416 0 40 GIAB CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c(=O)[nH]c2C1 20801005 COIONBPTULPQHX-UHFFFAOYSA-N 379.243 4.089 0 40 GIAB Cc1ccc(C(=O)C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1 22321895 ILOHXJYBHOGOHJ-UHFFFAOYSA-N 390.361 4.184 0 40 GIAB CC(C)OCc1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 22702445 FXTHLVTYQNWPCK-UHFFFAOYSA-N 381.394 4.483 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3CCCCC3)c2)cc1 23155419 NANKRDZWCHMMOB-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB COc1ccc([C@@H](CNC(=O)COc2ccc(C)cc2)N2CCCCCC2)cc1 27582979 GNMSACMIOGULDP-HSZRJFAPSA-N 396.531 4.116 0 40 GIAB O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)-c1ccccc1C2 27759574 NANIVZYXHSGKPJ-UHFFFAOYSA-N 384.435 4.160 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)COc3cccc(C)c3C)cs2)cc1 27990165 SQZUBRVQEQRDOM-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1cc(-c2ccccc2)n[nH]1 28244303 IBBBJLWBAMTBQU-JTQLQIEISA-N 397.788 4.454 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1 28292246 DOQFCTHJZHQMHN-FQEVSTJZSA-N 392.499 4.223 0 40 GIAB COc1ccc(N[C@H](C)c2nc(-c3cccs3)no2)cc1N1CCCC1=O 30502270 LGEKLFCPOSUNFW-GFCCVEGCSA-N 384.461 4.107 0 40 GIAB CCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)c(Cl)c2)CC1 30757844 MTFUSZGPNZLKFE-UHFFFAOYSA-N 390.332 4.028 0 40 GIAB CCCn1c(=O)c2cc(F)ccc2n2c(SCc3ccccc3C)nnc12 33256530 ZUXXVSWFTRYINM-UHFFFAOYSA-N 382.464 4.194 0 40 GIAB COc1ccccc1NC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4 35311058 AJZKQMZGTZOJFO-UHFFFAOYSA-N 393.424 4.021 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 35311665 ALZURDLNRXEGPN-PKOBYXMFSA-N 385.467 4.167 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1 36617437 AIXAFBMWDSZJMT-LBPRGKRZSA-N 377.400 4.291 0 40 GIAB CSc1nnc(SCCC(=O)Nc2ccc(Br)cc2)s1 40127492 QXWWJIDTIVPEJO-UHFFFAOYSA-N 390.353 4.143 0 40 GIAB Cc1ccccc1C(=O)Nc1nnc(SCc2nc3ccccc3[nH]2)s1 40311978 QXISWUXSMBCWRJ-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB O=C(COc1cccc(-c2noc(-c3ccc(Cl)cc3)n2)c1)N1CCCC1 40488327 UKXLYERONVKXRB-UHFFFAOYSA-N 383.835 4.058 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)Nc3nnc(CC(C)C)s3)s2)c1 44919013 UVNIUCWCPLBSHY-UHFFFAOYSA-N 388.518 4.429 0 40 GIAB COc1ccc(CN2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1F 47324102 DFGOVYLWIBHOGK-UHFFFAOYSA-N 391.874 4.274 0 40 GIAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 52410988 WWPOWPUNFXQFRQ-UHFFFAOYSA-N 382.485 4.123 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccnn3C3CCCCC3)C2)cc1 58062977 ZERGIFCFXRLUMP-LJQANCHMSA-N 394.519 4.188 0 40 GIAB CCC(=O)c1ccc(OCCCCC(=O)N2c3ccnn3[C@H](C)C[C@H]2C)cc1 67816375 HXPGPZYATITHKS-IAGOWNOFSA-N 383.492 4.411 0 40 GIAB CN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)[C@@H](Cc1ccccn1)C(C)(C)C 72306474 SQOBPLRPLSDOCB-YADHBBJMSA-N 396.531 4.369 0 40 GIAB Cc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)COc3ccccc3)C2)c1 72358663 STDYWJCBZCDOKM-HXUWFJFHSA-N 387.483 4.237 0 40 GIAB COc1ccc2cc(/C=C3\SC(=O)N=C3Nc3ccccc3)c(=O)[nH]c2c1 72400994 GLUYXGIHDGUUGF-YVLHZVERSA-N 377.425 4.255 0 40 GIAB Cn1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc2cc(F)ccc21 72402916 UCHYUDGEWJGCQB-UHFFFAOYSA-N 386.854 4.095 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC(COCc2ccc(Cl)cc2)CC1 77191568 CTWDFBZTMWSBHY-UHFFFAOYSA-N 390.911 4.333 0 40 GIAB Cc1cc(OC(F)F)c(C(=O)Nc2cccc(CN3CCSCC3)c2)s1 79309507 XDJAVPHSJWEEIS-UHFFFAOYSA-N 398.500 4.459 0 40 GIAB Cc1ccc2nc(COc3ccccc3C(=O)OCc3scnc3C)cn2c1 84210099 JDOLZYZXJIWLHT-UHFFFAOYSA-N 393.468 4.344 0 40 GIAB CCOP(=O)(OCC)[C@](C)(NC(=O)OCc1ccccc1)C(F)(F)F 91252831 KZMPWVOLTGZYDZ-AWEZNQCLSA-N 383.303 4.457 0 40 GIAB COCCn1ccc2cc(C(=O)Nc3nc(-c4cccnc4)cs3)ccc21 95473490 CQINHRGLPYLSSB-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3C(=O)c3ccco3)n2)cc1 95954171 RRAZAORDVKCDMX-KRWDZBQOSA-N 395.484 4.345 0 40 GIAB O=C(NCc1cccnc1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96154781 VHFBGXHIWVHNFF-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB O=S(=O)(Nc1cccc(C2OCC3(CO2)C[C@H]2C=C[C@H]3C2)c1)c1ccccc1 100222586 XUNUMEKTXQORBN-HDDMWFRZSA-N 397.496 4.115 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2cccc(OC)c2)c1[C@H]1C(=O)Nc2ccc(C)cc21 101647840 DFWHBVVLHINIBA-IBGZPJMESA-N 390.439 4.178 0 40 GIAB Cn1c(=O)n(C)c2cc(NC(=O)CC34CC5C[C@](C)(C3)C[C@](C)(C5)C4)ccc21 103520406 AVWHWZZKMNAVPQ-XCAKMYDFSA-N 381.520 4.202 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1CCN(c2ccccc2)C1 106670453 FRFUOSKJBLIGOX-HNNXBMFYSA-N 381.863 4.312 0 40 GIAB Cc1cc2ncc(CCCNC(=O)C3c4ccccc4Oc4ccccc43)cn2n1 206820620 CKKPVPZVUFETLB-UHFFFAOYSA-N 398.466 4.024 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc4c(c3)CCCC4)n2)cc1 223643318 HKTCOGYGHBEQPY-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1 223837350 QZIRKGTYIMEJLQ-UHFFFAOYSA-N 381.453 4.249 0 40 GIAB C[C@@H](O)c1ccc(C2(CNC(=O)c3cc(-c4ccco4)on3)CCCC2)s1 225681405 OTSWLPVJZIKSDU-CYBMUJFWSA-N 386.473 4.291 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1 225690150 UJPBBDVMZZEPRX-IBGZPJMESA-N 398.522 4.175 0 40 GIAB Cc1ccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)cc1 225817838 YGLUKFQBFDVHCS-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB O=C(CN1CCCCCC1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257202188 AKUQNYQOCFMUQU-OAQYLSRUSA-N 381.520 4.195 0 40 GIAB Cc1nn(C)cc1CN1CCC(c2cccc(Nc3nc(C)c(C)s3)n2)CC1 257322314 WFLHUBWHZZIDNG-UHFFFAOYSA-N 396.564 4.320 0 40 GIAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1 408625580 DXWNEFVQJMIBJH-UHFFFAOYSA-N 387.464 4.299 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408670607 YBWJAZLBKOSYLT-MOXQZVSFSA-N 391.467 4.022 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=C(CC)N2[C@@H]1c1ccc(OC)cc1OC 408990862 OPFSPNJMGDEXKA-GOSISDBHSA-N 388.489 4.252 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409007759 REKBZNBENHQGLD-RGEXLXHISA-N 383.469 4.373 0 40 GIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)c1 409380459 DVGMRURKMBGWRF-QGZVFWFLSA-N 396.512 4.250 0 40 GIAB CC[C@@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3ccnc(OC)c3)ccc21 585105875 WALAHAWVNIKWGJ-MRXNPFEDSA-N 380.488 4.198 0 40 GIAB CN1c2ccccc2C(=O)N[C@@H]1c1ccc(Br)cc1C(F)(F)F 639403537 AFLKTIYWRTVUDS-AWEZNQCLSA-N 385.183 4.346 0 40 GIAB O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(Br)c1 713249 SRANKUYDKCJLEF-UHFFFAOYSA-N 388.290 4.338 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 806976 SHOBNWWZJUMWHC-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)c(C)c1 886852 QXHPGSSAYPIZDW-UHFFFAOYSA-N 395.463 4.301 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 951814 WLIWHSOGMVQNCX-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB COc1cccc2cc(C(=O)N(Cc3cccs3)C3CCCC3)c(=O)oc12 1342133 ZNXDPLBMSXZESL-UHFFFAOYSA-N 383.469 4.448 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Cl)cc1Cl 3314738 VYBRWEPSXHVTAQ-UHFFFAOYSA-N 386.256 4.200 0 40 GIAB COc1ccc(Br)c(C(=O)OCC(=O)c2cc(C)ccc2C)c1 3405496 DBASBDXHUTVQMP-UHFFFAOYSA-N 377.234 4.114 0 40 GIAB CCN(CC)c1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)c(C)c1 4062669 CYPISGHCYGIBPR-UHFFFAOYSA-N 377.488 4.463 0 40 GIAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)C[C@@H](C)CC3)cc1 4071931 PTMBBNXCVHDXQX-ZDUSSCGKSA-N 386.517 4.403 0 40 GIAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1 4302351 FATJHSCHOFPPQA-OAHLLOKOSA-N 394.475 4.008 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCCOc1ccccc1OC 4735878 PGDAZZBZEMIJDR-UHFFFAOYSA-N 399.516 4.365 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(C)cc1 4814799 GTISFFNJXGWCFM-CYBMUJFWSA-N 387.534 4.158 0 40 GIAB CCc1ccccc1NC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1 4857551 NEZUXUPHJMCBHI-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 5557147 KFEKOIBANOIEOS-FQEVSTJZSA-N 377.440 4.108 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2sc(C)c(C)c2c1=O 5571638 OZOZJPAVBVQEKA-CYBMUJFWSA-N 387.530 4.214 0 40 GIAB COc1ccc(CN2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)cc1 5625623 WFZPPZBKFVRACI-UHFFFAOYSA-N 377.488 4.474 0 40 GIAB CC(C)OC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 5727317 KIPYCZUTTXDSGT-UHFFFAOYSA-N 392.249 4.032 0 40 GIAB Cc1cc(C(=O)CCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c(C)s1 5768329 XCYPSFMHZBOLBH-LJQANCHMSA-N 399.512 4.065 0 40 GIAB CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 5869754 QRXMWNUTDBNFDT-UHFFFAOYSA-N 376.787 4.471 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccccc1Br 5880259 PBRABJZUMRPBEH-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(C(F)(F)F)c1 6048673 RNNCMWOWEHXUDT-UHFFFAOYSA-N 381.394 4.404 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)c(C)c1 6368704 ZUOHNRUBLYOBDK-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 6549248 FHOLPCZBAYULIM-VOIUYBSRSA-N 390.483 4.166 0 40 GIAB CCCCOc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1 6592582 JAYVKXAITUXUQU-UHFFFAOYSA-N 386.561 4.295 0 40 GIAB CCn1nnc2cc(C(=O)Nc3ccccc3Nc3ccc(OC)cc3)ccc21 6610970 MGLGXUYCMKTCGB-UHFFFAOYSA-N 387.443 4.456 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2nnc(Cc3ccccc3)s2)cc1 6790110 JOQPIPMIFNKMKE-UHFFFAOYSA-N 395.484 4.129 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c1Cl 6887147 QFFQZDVEXUJXGO-AATRIKPKSA-N 383.206 4.031 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 6966775 UIPVKHOQPZOXHO-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB O=C(COc1cccc(Br)c1)Nc1nc2ccc(F)cc2s1 7643711 WKAAQLUEOPHHHN-UHFFFAOYSA-N 381.226 4.215 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2cc(Cl)ccc2F)c1 7718653 LORCXXQDGUVWTL-GOSISDBHSA-N 392.858 4.272 0 40 GIAB O=C(CSc1nc2ccccc2o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 7737133 MCSRAUGEQTYSHV-MRXNPFEDSA-N 396.468 4.055 0 40 GIAB CCOc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)o1 7781738 CXBTVBXJAQZPSC-KRWDZBQOSA-N 383.473 4.057 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(C(C)(C)C)cc2)CC1=O 7929363 HEJROHKBRFZRRI-MRXNPFEDSA-N 381.472 4.341 0 40 GIAB C[C@H](Sc1nnc(-c2cccs2)[nH]1)C(=O)N[C@H](C)CCc1ccccc1 8133194 KXPOUDFCGJJGOX-KGLIPLIRSA-N 386.546 4.151 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 8230737 BDCJAMYYXIIKHV-UHFFFAOYSA-N 395.459 4.402 0 40 GIAB CC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 8291288 IZAQNIIPFFRYNB-UHFFFAOYSA-N 398.484 4.134 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCSc1ccc(F)cc1 8292789 GVNFPRVESZABDV-UHFFFAOYSA-N 380.872 4.058 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 8335685 JGYATOKVOZSIPD-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1 9281508 YNNMHFGMIAMIOG-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB COc1ccc2cc(CNC(=O)Cc3c(C)nn(CC(C)C)c3C)ccc2c1 9941822 PNNFJIZGZNUYMZ-UHFFFAOYSA-N 379.504 4.177 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NS(C)(=O)=O 10315189 FDNUPKHSDSAJAT-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)CNc2ccccc2C(C)(C)C)c(C)c1 11042064 QTBDZHMZZJGPOU-UHFFFAOYSA-N 381.520 4.076 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)CSCc2nc3ccccc3s2)c1 11103105 MXCJNTBLKCALFT-UHFFFAOYSA-N 386.498 4.263 0 40 GIAB O=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl 11392356 PGOLJHYYLORZON-UHFFFAOYSA-N 393.759 4.155 0 40 GIAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccnn3C)sc2c1 11695096 STLHIJDQGFQCAX-UHFFFAOYSA-N 392.484 4.276 0 40 GIAB CCOc1cc(C(=O)OCc2cn3cc(Cl)ccc3n2)ccc1OC(F)F 11824992 UDHRHBLXLWTYPW-UHFFFAOYSA-N 396.777 4.345 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)[nH]n2)c1 12147236 NNSLFCDOTCICFN-AWEZNQCLSA-N 391.471 4.074 0 40 GIAB Cc1nc2oc3c(=O)n(Cc4ccc(Cl)cc4)cnc3c2c2c1CCCC2 12324306 OCNRTWRBLWWEOJ-UHFFFAOYSA-N 379.847 4.427 0 40 GIAB CCOc1ccc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)cc1 12482826 QTKGJFZYIUYPLG-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB c1ccc(Cn2ccnc2CSc2nnc(-c3cccnc3)n2C2CC2)cc1 12535833 PIYDVFZVXPJLRN-UHFFFAOYSA-N 388.500 4.212 0 40 GIAB CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)c2nc3ccccc3nc21 12647968 NKDFNPAETUBFHX-UHFFFAOYSA-N 394.478 4.245 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 12869006 SBHWGJLCSVPVDX-MRXNPFEDSA-N 392.455 4.258 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NCc1ccco1 13685601 VZCMYZXHMBASAF-AWEZNQCLSA-N 398.846 4.269 0 40 GIAB COC[C@@H](C)NC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C 14229539 WQHQYYNZYPUDBJ-GFCCVEGCSA-N 386.521 4.122 0 40 GIAB COc1cc(C(=O)Nc2ccc(OC(=O)C3CCCC3)cc2)cc(OC)c1OC 14631802 OVEQKRXJCKBSFQ-UHFFFAOYSA-N 399.443 4.060 0 40 GIAB COc1ccccc1C(=O)NCCSc1ncc(C(F)(F)F)cc1Cl 15093835 HJEHQULFZQNNDG-UHFFFAOYSA-N 390.814 4.285 0 40 GIAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1 18209856 BDBQDRWVUVQCIA-HUUCEWRRSA-N 396.413 4.080 0 40 GIAB CC(C)c1nc2ccc(NC(=O)c3ccc(CN4CCOCC4)o3)cc2s1 19453855 WMWLXIIKCFVVOD-UHFFFAOYSA-N 385.489 4.097 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1 19500057 CQQSNDYEZKQJQE-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccncc2)C1 19529178 MNSXZKGIMHTENX-AREMUKBSSA-N 399.538 4.320 0 40 GIAB C[C@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)CCc1ccccc1 19575448 HBMMUYDBFPOTSH-CQSZACIVSA-N 375.394 4.193 0 40 GIAB O=C(CCc1ccc(Cl)cc1)Nc1cccc([C@@H]2CCc3nncn3C2)c1 19699102 FDWUFGSMJCGLJP-QGZVFWFLSA-N 380.879 4.233 0 40 GIAB CCN(CC)C[C@@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 19800667 ZVERHAHETQFXJU-PZJWPPBQSA-N 393.483 4.178 0 40 GIAB COc1ccc(CCN2COc3c(cc(Cl)c4cccnc34)C2)cc1OC 19863911 FWPWJKIMYCTOOI-UHFFFAOYSA-N 384.863 4.300 0 40 GIAB CCCCc1ccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1 20767690 LYTNJQWMZSTFKP-UHFFFAOYSA-N 381.501 4.230 0 40 GIAB Cc1cccc([C@@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)c1 20796150 WCRHRNOPEXSDKS-INIZCTEOSA-N 380.517 4.484 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCC[C@@H]1c1cccc(F)c1 21791486 RQVKPCVXUVQCDT-MRXNPFEDSA-N 395.400 4.284 0 40 GIAB CN(C)[C@H](CNCC(=O)N1c2ccccc2Sc2ccccc21)c1ccco1 22039554 MQWWIEMTPUNDMJ-GOSISDBHSA-N 393.512 4.301 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCC1CCN(Cc2cccs2)CC1 23016797 YCPZBOYTYHVNBC-UHFFFAOYSA-N 394.540 4.309 0 40 GIAB COc1ccc(-c2nc(CSc3nnc(-c4ccoc4C)n3C)co2)cc1 25065997 SEKUMUPCBLXOQN-UHFFFAOYSA-N 382.445 4.339 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3F)c2)o1 31970818 XBWVUNDMZFFMNS-UHFFFAOYSA-N 388.420 4.089 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NCc1cccc(N2CCCC2=O)c1 32312439 YFWLSVVIDRVVNP-UHFFFAOYSA-N 391.298 4.369 0 40 GIAB COc1ccc2nc(C)c(C(=O)Nc3cc4c(cc3Cl)OCCO4)cc2c1 32582620 PHOXVKBPANTMIP-UHFFFAOYSA-N 384.819 4.229 0 40 GIAB CN1/C(=C\[P@@](=O)(c2ccccc2)N2CCOCC2)C(C)(C)c2ccccc21 32693815 KYLWRSFDQMVDMO-LXOAICFUSA-N 382.444 4.191 0 40 GIAB COc1cc(Cl)c(NC(=O)c2sc(-c3ccccn3)nc2C)cc1OC 32883046 VFLFIVQMHNNEBO-UHFFFAOYSA-N 389.864 4.436 0 40 GIAB O=C(Nc1cccc2nsnc12)c1cc(-c2ccc3c(c2)CCCC3)on1 35672767 XOKAZEVQNHRTSL-UHFFFAOYSA-N 376.441 4.477 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 38489876 HWMAOUOWOLVYAD-UHFFFAOYSA-N 399.878 4.287 0 40 GIAB O=c1[nH]c(CN2CCn3cccc3[C@H]2c2ccccc2)nc2c1oc1ccccc12 40086096 YDUFQSPTEHMUFB-JOCHJYFZSA-N 396.450 4.076 0 40 GIAB CC(C)(C)c1cnc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)o1 42147407 LDEKTMFJKYXODV-UHFFFAOYSA-N 396.318 4.237 0 40 GIAB Cc1csc(CNC(=O)c2ccccc2SCc2csc(C)n2)n1 45897105 SEDKURPMYZNSHZ-UHFFFAOYSA-N 375.544 4.439 0 40 GIAB O=C(c1cc(Cl)ccc1O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 48248006 LODBJUPUWOTPDL-UHFFFAOYSA-N 398.812 4.022 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCSc2ccc(Cl)cc21)c1cccs1 48368488 WAPLCIZIBXWVHR-CYBMUJFWSA-N 380.922 4.108 0 40 GIAB CN(C)C(=O)c1cc(NC(=O)c2cc(Cl)cc3cccnc23)ccc1Cl 55328603 HANNLBQIFPEZQQ-UHFFFAOYSA-N 388.254 4.496 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 61240576 IESQNHYLNFYINS-VAWYXSNFSA-N 391.858 4.317 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccs1)c1ccccc1 67321209 NHXCXNYJMCIXOD-UHFFFAOYSA-N 378.478 4.422 0 40 GIAB CCn1cc(CN2CCC[C@H]2c2cccc(Nc3ncc(C)s3)n2)c(C)n1 72375416 WTSWGZZFODQMRZ-SFHVURJKSA-N 382.537 4.452 0 40 GIAB Cc1nccn1-c1ccc(NC(=O)CSc2ccc(F)cc2F)cc1F 84291064 AOOWFLYXHBOMEQ-UHFFFAOYSA-N 377.391 4.329 0 40 GIAB Cc1c(C(=O)N[C@H]2CCN(CC(F)(F)F)C2)oc2c1ccc1ccccc12 95392560 IAAIVJCYSJJLHA-AWEZNQCLSA-N 376.378 4.261 0 40 GIAB O=S(=O)(Nc1nc2cc(C(F)(F)F)ccc2[nH]1)c1cccc(Cl)c1 95453635 GLOHGLHCGSFBED-UHFFFAOYSA-N 375.759 4.036 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 95482431 JJRYKHOFHGNALM-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CC(=O)Nc1cc(Cl)ccc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 95950623 OLKKMDGUPPJYPJ-UHFFFAOYSA-N 382.851 4.353 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)cc1F 98073047 HOFPKHKMPVVKPT-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100986852 WAGZRJUINRGTPW-YPSOJVFJSA-N 380.532 4.019 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N(CC(F)(F)F)c1ccccn1 154724365 KAHPUZUMFRKIFM-UHFFFAOYSA-N 378.379 4.118 0 40 GIAB CSc1ncccc1C(=O)N1CCS[C@H](c2cc(F)ccc2F)CC1 219330219 UMOJESGERQVKDL-INIZCTEOSA-N 380.485 4.402 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 222625344 USKPCIBNNHDMKF-IWMITWMQSA-N 390.512 4.470 0 40 GIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469065 HXPQUBRPQSEEIO-PMACEKPBSA-N 377.517 4.032 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2ccccc2OC)ccc1Cl 225550722 QXSILIXJAWAYDV-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1 225626471 MNIKNSBEMUQSEQ-UHFFFAOYSA-N 399.560 4.096 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)cc1C 408617452 CXKURMHOVYHKOH-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C(=O)NC1CCC(C(C)(C)C)CC1 408709223 QBIYVOXCGODEMD-UHFFFAOYSA-N 395.341 4.417 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 409103482 HFIPHELGJVTLNL-CALCHBBNSA-N 386.565 4.161 0 40 GIAB Cc1nnc([C@@H]2Cc3ccccc3CN2Cc2ccccc2-c2ccnn2C)o1 574829479 BMQCIKVNDIQYHW-QFIPXVFZSA-N 385.471 4.078 0 40 GIAB CCn1ccnc1[C@@H]1OCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)nc1 585101681 UFDNOIQNOWEVNK-UYAOXDASSA-N 391.475 4.148 0 40 GIAB C[C@@]12COC[C@H]1CN(C(=O)c1oc3ccccc3c1COc1ccccc1)C2 618723335 LFSASCDSTMMBQI-WAIKUNEKSA-N 377.440 4.120 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 2061001025 RUDATBOHQWOJDD-BOBGKRGUSA-N 392.580 4.478 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12 976227 HZULKSRVICSPEM-UHFFFAOYSA-N 388.496 4.290 0 40 GIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)c4ccccc4)nc(N)c23)C1 2347918 SBQRUNZONRDNLH-GFCCVEGCSA-N 398.557 4.153 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 2463412 DJHNHVYSDRPWIT-FUHWJXTLSA-N 386.517 4.412 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n1Cc1ccccc1 2642386 MNUOBZAZPBMFID-INIZCTEOSA-N 384.549 4.122 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1ccc2c(c1)OCO2 3380324 XBXAFDLPVDCSQI-UHFFFAOYSA-N 391.379 4.003 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccco4)c(C)c3cc12 4085465 KUBZQJIIAYDSKE-UHFFFAOYSA-N 379.412 4.306 0 40 GIAB biogenic O=C(Nc1ccccc1)c1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1 4287868 MZRIUZSAVRVLGG-UHFFFAOYSA-N 391.471 4.084 0 40 GIAB O=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1 4351175 HYMGDPNCKOVFHE-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccc(OC)c3OC)n2)cc1C 5169356 DVDWMAGRFKYSRF-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 5194539 CDMXSVAUTJGUHU-OAHLLOKOSA-N 380.400 4.268 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc1 5348135 IGPKQJSRJGKBRV-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB Cc1ccc(C(=O)[C@H](OC(=O)CN2CCCCCC2=O)c2ccc(C)cc2)cc1 5539159 RHWQAZCXIJSTBC-XMMPIXPASA-N 393.483 4.173 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(-c2nnc3n2CCCCC3)cc1 5854858 KBJLKKSWAXVICK-UHFFFAOYSA-N 385.471 4.334 0 40 GIAB COc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3C)cs2)cc1 5865034 SHBBWBVTTBGQBX-UHFFFAOYSA-N 384.486 4.500 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 6233157 BLFRLIKKJBTFCB-UHFFFAOYSA-N 399.299 4.208 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OC)cc1 6743274 JFLXMACYPKCEOK-JOCHJYFZSA-N 391.471 4.363 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1ccccc1Br 7052616 NCEMLYOJGOTERY-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB C[C@@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N1CCCCCC1 7632257 CMGFMLNJZVBTPO-MRXNPFEDSA-N 379.456 4.463 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 7763932 ISTRZOOTUKZBFG-UHFFFAOYSA-N 386.407 4.022 0 40 GIAB Cc1ccc(Cn2ccs/c2=N\C(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 7814493 SFHBHRRSGZOTBA-BQHWHHKNSA-N 386.904 4.455 0 40 GIAB COc1cccc(-c2nnc(SCc3cc(C)on3)n2Cc2ccco2)c1 7831666 FUCOUALQSCLTDQ-UHFFFAOYSA-N 382.445 4.184 0 40 GIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCc4ccccc4C3)ccc21 8313011 IGRBLXAWKUZYBE-HSZRJFAPSA-N 383.447 4.339 0 40 GIAB O=C(C1CC1)N1CCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1 8339488 JQDABWTWDMJKKZ-UHFFFAOYSA-N 398.919 4.070 0 40 GIAB Cc1cc2ccccc2n1CC(=O)N1CCCc2c(C(=O)NC(C)C)cccc21 8724813 QZJRYSYQPPQBET-UHFFFAOYSA-N 389.499 4.067 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(C)cc2)csc1=O 8728745 CBEYXLXOVGBMKW-UHFFFAOYSA-N 388.876 4.186 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc21 8840548 CQJTVUWFPOHZEZ-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB CCOC(=O)NCCc1nc2ccccc2n1Cc1c(F)cccc1Cl 10381650 VJRYXCJVMGUOBF-UHFFFAOYSA-N 375.831 4.166 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)Cc3c(F)c(F)c(F)c(F)c3F)sc2C1 10448916 WQFHZBKKUOWFMX-ZCFIWIBFSA-N 376.350 4.145 0 40 GIAB COc1cccc(-n2ccnc2S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1 11198988 VDIUIMNSJXXYJD-JKSUJKDBSA-N 393.512 4.339 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 12556184 UVFNDFSAHWPHEB-UHFFFAOYSA-N 384.501 4.282 0 40 GIAB CCCn1nc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)c2ccccc2c1=O 12622678 KJXUISJVMWROJY-LJQANCHMSA-N 381.451 4.073 0 40 GIAB CCCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1 12762789 JAQWPNXZYJVHKB-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB CCCc1ccc(NC(=O)[C@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)cc1 12879126 SAMLQIXNRRCZLM-DENIHFKCSA-N 380.513 4.168 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc3cc(OC)ccc3c2)cc1 12921300 JOXKEYMFUDVADS-MRXNPFEDSA-N 378.472 4.316 0 40 GIAB CCOc1cccc2c1O[C@H](c1cccnc1)N1N=C(c3cccc(O)c3)C[C@@H]21 13036472 JLRWIODOBNRSRI-NZQKXSOJSA-N 387.439 4.428 0 40 GIAB O[C@@H](C/N=c1\sc2ccccc2n1-c1ccccc1)COc1ccccc1 13162061 CGZISQNRRBRZLU-KYAFNBKBSA-N 376.481 4.033 0 40 GIAB CC(C)CCNC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 13955622 ODFFNZVSWXAHQQ-QHCPKHFHSA-N 389.499 4.266 0 40 GIAB CC(/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O)=C\c1ccco1 14009029 BVVVUSMTURSVTG-RLGXRJJKSA-N 382.441 4.209 0 40 GIAB Cc1cccc(NC(=O)C[C@](O)(c2nc3ccccc3s2)C(F)(F)F)c1 14241857 DQBCNOXBACUHGZ-KRWDZBQOSA-N 380.391 4.383 0 40 GIAB CC(C)n1ncc2cc(NC(=O)COc3ccc(Cl)cc3Cl)cnc21 16106393 LZPKSTZWNGIVBA-UHFFFAOYSA-N 379.247 4.337 0 40 GIAB CN(Cc1ccc(Cl)cc1)Cn1nc(Cc2cccs2)n(C)c1=S 16352907 FNALUDVVZLIMFE-UHFFFAOYSA-N 378.954 4.346 0 40 GIAB O=C(C1CCCC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccnc3)CC[C@@H]21 19339248 ZXPXHQSZSKHUND-FKBYEOEOSA-N 395.572 4.150 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2)C1 19580377 UNXXZVSGTSLCJP-SANMLTNESA-N 399.538 4.272 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C 19580714 KWFQCOFYTWRTPL-CQOQZXRMSA-N 395.547 4.093 0 40 GIAB COCCn1c(C)c(C(=O)N(C)Cc2ccc3c(c2)C[C@@H](C)O3)c2ccccc21 19719119 QECWCCYFSAUXNU-MRXNPFEDSA-N 392.499 4.192 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(-n2ccnc2C)cc1 20456219 WIFWEXWGOSIGAF-IBGZPJMESA-N 383.879 4.308 0 40 GIAB CC(C)[C@@H](NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1 23080870 JLPSBBBRCYXVIO-LJQANCHMSA-N 377.488 4.348 0 40 GIAB NC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)c1 25576737 NMAOZIHLHNQITM-CVEARBPZSA-N 379.485 4.308 0 40 GIAB COc1ccc(NC(=O)[C@H](C)SCc2ccc(C(=O)N3CCCC3)cc2)cc1 25689651 UHFNYMSYNTWALI-INIZCTEOSA-N 398.528 4.192 0 40 GIAB C[C@@H](NC(=O)NCCc1cn2ccccc2n1)c1ccc(Cl)cc1Cl 26288261 TVTUXQITEBOGJR-GFCCVEGCSA-N 377.275 4.244 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(CC)cc2)cc1C 27746493 NUWQIBGAEQILTM-HNNXBMFYSA-N 395.459 4.412 0 40 GIAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1cccs1 28233967 SSKOFXNOFGXTQI-UHFFFAOYSA-N 381.910 4.064 0 40 GIAB Cc1cc(C)n2ncc(C(=O)Nc3ccccc3CN(C)C3CCCCC3)c2n1 29880262 JFPSUTCQTZOSPP-UHFFFAOYSA-N 391.519 4.363 0 40 GIAB CC(C)c1c(C(=O)Nc2ccc(N3CCCC3)nc2)cnn1Cc1ccccc1 32057918 MBBZEUXOROMWBC-UHFFFAOYSA-N 389.503 4.302 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)CCCNC(=O)c3cccs3)ccc2o1 32818748 MJYVPHCBMDIUFP-UHFFFAOYSA-N 385.489 4.336 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccccc1NC(=O)c1ccccc1)c1cccs1 32970894 XNROKUMTBAUSQO-IBGZPJMESA-N 393.512 4.033 0 40 GIAB COc1ccccc1NC(=O)CSc1ncnc2c1[nH]c1ccc(C)cc12 33172470 WZSAEXDTHUGGFO-UHFFFAOYSA-N 378.457 4.159 0 40 GIAB O=C(Cc1noc(COc2ccc(Cl)cc2)n1)Nc1ccccc1Cl 34791730 MNCXBHWJZLMADE-UHFFFAOYSA-N 378.215 4.137 0 40 GIAB O=C(CCCc1ccccc1)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1 35597371 FSZKODYYQIQQOR-UHFFFAOYSA-N 398.470 4.367 0 40 GIAB O=C(Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1)Nc1cccs1 35598049 IXHGEPKHMRZNHG-UHFFFAOYSA-N 393.516 4.109 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(Cc2ccc(F)cc2)CC1 39742250 GRCOKDLQNWNXJB-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB Cc1ccc(COc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1 40007170 WFKZJXPEVACZRV-HMAPJEAMSA-N 398.487 4.344 0 40 GIAB CCSc1ccccc1NC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1 40151902 ACOBFDCRVIHQTQ-SFHVURJKSA-N 383.517 4.284 0 40 GIAB Brc1ccc2c(Br)c(OC[C@@H]3CCNC3)ccc2c1 42770347 XBZLVIFBFPIOTD-SNVBAGLBSA-N 385.099 4.353 0 40 GIAB Cc1csc(C(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)c1 43989850 BCAWVAKDJMWEHX-UHFFFAOYSA-N 382.485 4.085 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)Nc1cccc(OC[C@H]2CCCO2)c1 44847870 VZHABAVGMBLBQD-MRXNPFEDSA-N 379.815 4.054 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(C(F)(F)F)c2)c(Cl)c1 57769631 IYHZLMICEBLRJS-UHFFFAOYSA-N 393.770 4.166 0 40 GIAB COc1cccc(NC(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)c1OC 62017444 KXCVXVWIYQGNSK-UHFFFAOYSA-N 394.431 4.277 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)N[C@H]3C[C@H]3c3cccc(F)c3)cc2F)n1 65413644 RRYWQPJYQCYHKV-HKUYNNGSSA-N 382.414 4.445 0 40 GIAB CC(C)(C)[C@H](NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc(F)cc1 65605413 CQDISGUCASMQFW-CZUORRHYSA-N 389.437 4.096 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccccc2o/c1=N\c1ccc2c(c1)OCCO2 67296263 ORTDMFYKYPWQDH-BZZOAKBMSA-N 399.406 4.084 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1c(F)cccc1Cl 70932160 KHTHUYFVNLEIQC-UHFFFAOYSA-N 387.842 4.267 0 40 GIAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)Cc3ccccn3)C2)n1 72349466 GKYJLBJRDDNQLU-GOSISDBHSA-N 387.483 4.101 0 40 GIAB Cc1ccc(CNC(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc1 77197439 VDTLZPIQXFZOFV-UHFFFAOYSA-N 391.475 4.099 0 40 GIAB COc1ccccc1NC(=O)NC1(c2nc(-c3cccnc3)no2)CCCCC1 77197464 MDKFDFXEVWRJJA-UHFFFAOYSA-N 393.447 4.121 0 40 GIAB COc1cc(OC)c(Cc2cc(-c3ccc(Cl)cc3)nnc2O)c(OC)c1 79478735 YKPSXWHGDSLSRI-UHFFFAOYSA-N 386.835 4.119 0 40 GIAB O=C(CS(=O)(=O)c1ncccc1Cl)N(C1CCCCC1)C1CCCCC1 84358132 SDHFKHUURCMMKP-UHFFFAOYSA-N 398.956 4.003 0 40 GIAB Cc1ccc(-c2csc(N3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)n2)cc1 95964990 KIRMXNHZJZFYIZ-UHFFFAOYSA-N 386.908 4.062 0 40 GIAB O=C(NC1CCCCC1)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12 96155273 LVAQYUSDSKACTR-UHFFFAOYSA-N 385.471 4.250 0 40 GIAB Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)CCc1ccccc1)CC2 96254745 OOPHWHHRXLUBCP-UHFFFAOYSA-N 389.474 4.151 0 40 GIAB CCOc1cc2c(cc1NC(=O)/C=C\c1c(C)nc3sc(C)cn13)O[C@H](C)C2 96926679 SIOKSUSDQVVDNP-ZHRWSRJISA-N 397.500 4.387 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)[C@@H]1CC=CCC1 100738797 QTQJGVISNMRANV-YZGWKJHDSA-N 376.504 4.285 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 102070965 RLDUFYDUJCVINX-VMDGZTHMSA-N 397.858 4.485 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222735690 VBUCYKHIJXVZLR-KBXCAEBGSA-N 389.879 4.454 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCc3ccc(OC(C)C)cc3)ccc2c1 222887274 GLXIKMUJGAZGHS-UHFFFAOYSA-N 385.485 4.114 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1 223304518 ONXTVWDYMVAGTD-GOSISDBHSA-N 381.516 4.480 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCCc1cccc(OC(C)C)c1 223440819 HWGPNUAAIRPKLX-UHFFFAOYSA-N 397.924 4.047 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223448295 JYKKMQLOKVWFKL-NRFANRHFSA-N 398.522 4.399 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469009 HXPQUBRPQSEEIO-VQTJNVASSA-N 377.517 4.032 0 40 GIAB Cc1cc(C(=O)NCC2CCCCC2)ccc1NS(=O)(=O)c1ccccc1 224090335 WNFDOARYYZMLGA-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB CCCCOCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC 224729036 UEEAPURJESRQMV-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1snnc1-c1ccc(F)cc1 225778354 LAFAYYGBQDSENN-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)c(C)n1 225868294 DTIRICMEKZHLCO-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CCCCc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257219046 DFKWBAZTXBBGHU-SFHVURJKSA-N 392.503 4.351 0 40 GIAB Cc1ccc(N2CCC(N(CC(=O)O)Cc3ccc(OC(C)C)cc3)CC2)cc1 257236612 HCZBAMSMRBVQBY-UHFFFAOYSA-N 396.531 4.338 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1)c1cccc(F)c1 257251036 JPCZTDNYDPGAQP-JCNLHEQBSA-N 378.451 4.315 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(OC)cc3C)N21 260766344 JRSDBXNZBZJNKR-XMCHAPAWSA-N 383.517 4.387 0 40 GIAB O=C(NC1CCCCC1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 408736926 JUXRWAMMXUEKDL-QFIPXVFZSA-N 392.499 4.199 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1c[nH]nc1-c1ccccn1 512536321 IBVZGNUAXPVLFQ-UHFFFAOYSA-N 390.369 4.201 0 40 GIAB C[C@H](NC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cncc(F)c1 556764568 GIMCVMAKQINBRH-LBPRGKRZSA-N 386.402 4.151 0 40 GIAB CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)N[C@@H]1CCC[C@@H]2CN(C(C)=O)C[C@@H]21 582085862 YVHNCMJJNUFWPC-BHLHNBFWSA-N 388.596 4.382 0 40 GIAB O=C(Cc1ccc(Br)c(F)c1)NC[C@H]1CCCc2ccccc21 1526060781 KXJNEPLPWOMCFV-OAHLLOKOSA-N 376.269 4.367 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@@]12CN(Cc1cccc(Cl)c1)CCO2 2037983756 DTGGVFFKYAVGEZ-JOCHJYFZSA-N 384.907 4.128 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCCc2ccc(-c3ccco3)s2)cc1Cl 2086896851 NZWAXBRRFPNLFU-UHFFFAOYSA-N 388.876 4.267 0 40 GIAB Cn1c(CNc2nc3ccccc3n2CCN2CCCCC2)nc2ccccc21 814088 PZYSBTMCYYXBLI-UHFFFAOYSA-N 388.519 4.021 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1/C=C1/N=C(c2ccccc2Cl)OC1=O 1413610 MAVSJSCVNVDGNM-XDHOZWIPSA-N 377.831 4.487 0 40 GIAB O=C(Nc1ccc(I)cc1Cl)c1cccnc1Cl 1418816 NCZPUPSQNNELSF-UHFFFAOYSA-N 393.011 4.245 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccco4)c(C)c3cc2c1C 2095288 CWGNYWUOMRFHIE-UHFFFAOYSA-N 379.412 4.306 0 40 GIAB biogenic CC(C)Cc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1CCC2 2232014 IFDXZKZLRUEIMY-UHFFFAOYSA-N 383.565 4.290 0 40 GIAB Cc1cc(C)n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2n1 2625276 WOOBIMHBLLCAFA-SNVBAGLBSA-N 396.303 4.167 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc21)C1c2ccccc2Oc2ccccc21 3232727 YUNKCLKVLWNYLM-UHFFFAOYSA-N 385.419 4.057 0 40 GIAB CCOC(=O)c1sc2nc(NC(=O)c3ccc(N(C)C)cc3)sc2c1C 4059522 SOBHKDGFJWJEEJ-UHFFFAOYSA-N 389.502 4.161 0 40 GIAB CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc21 4400651 GDCNNXWGUBQKPN-UHFFFAOYSA-N 397.500 4.194 0 40 GIAB CCCCCOc1ccc(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)cc1 4524895 HOGJWAYVDQHLFL-NRFANRHFSA-N 382.485 4.141 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3ccccc3Cl)cs2)cc1 4570900 IAGFWOOHYSISEB-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB O=C(Cn1nnc2ccccc21)N1c2ccccc2SC[C@H]1c1ccccc1 5298505 MVIZOSQFRGCLJW-FQEVSTJZSA-N 386.480 4.312 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)c1 5632325 MONOMXDMFGIITF-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB CC(C)NC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 5901373 BHZSKZJUKYLACY-UHFFFAOYSA-N 394.500 4.070 0 40 GIAB O=C(/C=C/c1cccs1)Nc1ccccc1C(=O)NCCc1ccccc1 7642168 WULXNDJPHACQDA-OUKQBFOZSA-N 376.481 4.373 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc2ccccc2n1)c1ccc(Cl)cc1 8118035 JJCCCRINIKVKDB-IBGZPJMESA-N 376.847 4.141 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)OCc3nnc(-c4ccco4)o3)cc12 8327416 ZXUHAPMZBURTOI-UHFFFAOYSA-N 386.433 4.062 0 40 GIAB CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1Cl 8339969 RHWCCGPVRSQFPQ-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 8840549 IFWHAMWAGSJDFR-UHFFFAOYSA-N 394.496 4.330 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c1 8840933 BMOBEVYLLOSYOM-UHFFFAOYSA-N 386.517 4.121 0 40 GIAB O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12)c1csnn1 9250851 AFGMSWSVAUAHIA-UHFFFAOYSA-N 398.831 4.442 0 40 GIAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccnc2)cc1 9428019 SIHSUAWFNXYHAH-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)c2)cs1 9643677 YQYPHEDXYLDLOA-QGZVFWFLSA-N 397.525 4.423 0 40 GIAB C[C@@H](Sc1nnnn1C1CCCC1)c1nnc(-c2cccc(Cl)c2)o1 9864160 JDUCQDQJOIWKQF-SNVBAGLBSA-N 376.873 4.345 0 40 GIAB CCCCNC(=O)C(=O)c1c(-c2ccc(OC)c(Cl)c2)cc2ccccn12 10119173 KMRQEMOFXZURKE-UHFFFAOYSA-N 384.863 4.367 0 40 GIAB Cc1nc(CC(=O)N2CCC(c3ccncc3)CC2)c(-c2ccccc2)s1 12117377 UHNQSJMCXQMARS-UHFFFAOYSA-N 377.513 4.462 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1nccs1)C1CCN(CCc2ccccc2)CC1 12365675 JUXYVBJNOMLWLP-LJQANCHMSA-N 385.577 4.301 0 40 GIAB O=C(CCCC(=O)c1cccs1)Nc1cc(Cl)ccc1N1CCOCC1 12540021 DVVDAHDUTSMYRS-UHFFFAOYSA-N 392.908 4.230 0 40 GIAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)CC(C)C)cc1 13778838 PTAOFZLNBHUSIH-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)n1cccc/c1=N\C1CCCCC1 14729016 CENSZLGMXHUHKP-FCDQGJHFSA-N 386.879 4.029 0 40 GIAB CCOc1ccc([C@H]2CCCN2Cc2nc(-c3ccccc3OC)no2)cc1 15372260 XDSRUARLSINDAU-LJQANCHMSA-N 379.460 4.481 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1OC 15577341 DSEJANZKJARSDD-UHFFFAOYSA-N 395.459 4.250 0 40 GIAB CCCC[C@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)O 16756511 ZUJWQMYUDFAJIH-INIZCTEOSA-N 397.880 4.054 0 40 GIAB Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)c3ccc(F)cc3)nc2-c2ccco2)on1 19121116 XNKVXKOIWVRXFL-ZDUSSCGKSA-N 393.374 4.050 0 40 GIAB COc1cc(C)ccc1CN1CCCC[C@@H]1c1cc(O)nc(-c2ccncc2)n1 19134039 DPQSMUWHDBKORN-HXUWFJFHSA-N 390.487 4.288 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(C)ncc2-c2onc(C)c2C)cc1 19209540 FXMZKAZLZYHYEK-FQEVSTJZSA-N 390.487 4.271 0 40 GIAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccccc1OC)n1nc(C)cc1C 19499475 JBQIXLKOOSDESP-IFMALSPDSA-N 377.488 4.365 0 40 GIAB O=C(Cn1cnc2ccccc21)Nc1ccc2c(c1)CN(Cc1ccccc1)C2 19657571 CYGVWYHJOLJXMA-UHFFFAOYSA-N 382.467 4.191 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1 19933288 HHFBZNQFCWSMTF-LJQANCHMSA-N 395.522 4.020 0 40 GIAB CCCCCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 20064234 TYLIFPHHZDRTNX-DEOSSOPVSA-N 389.499 4.103 0 40 GIAB biogenic CCN(C(=O)[C@H](C)Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 21281160 QPKQGGYTERHFQX-INIZCTEOSA-N 380.517 4.169 0 40 GIAB COCCCNC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C 22464880 QKKDFSKLFKPHJN-UHFFFAOYSA-N 386.521 4.124 0 40 GIAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCCCC2)cc1 22853125 YWALJLPCQSRUQN-KRWDZBQOSA-N 386.521 4.033 0 40 GIAB O=C(NCC1CCN(Cc2cccs2)CC1)c1cccc(C(F)(F)F)c1 23128053 ZQGPKHIKYATXDY-UHFFFAOYSA-N 382.451 4.409 0 40 GIAB Cc1cccc(NC(=O)C[C@@H]2C(=O)N(C3CCCC3)c3nc4ccccc4n32)c1 23382335 LBLMSEIHOAKFOK-HXUWFJFHSA-N 388.471 4.204 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cc(Cl)ccc3C)c2C)n1 24551816 UWDSFZSBPXVBDO-UHFFFAOYSA-N 383.883 4.039 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(-n3cccc3)c2)cc1OC 25615415 QZPKZXYJQMVYPV-HXUWFJFHSA-N 376.456 4.472 0 40 GIAB O=C(CN1CCN(C2CCCC2)CC1)Nc1ccccc1Sc1ccccc1 27118088 LLPQZMYKNQOGNS-UHFFFAOYSA-N 395.572 4.337 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1 29765267 IXIOWKDOKBMJCQ-AWEZNQCLSA-N 375.852 4.327 0 40 GIAB O=S(=O)(c1ccccc1F)N1CCc2sccc2[C@H]1c1cccs1 30505492 AYUFLBATKSZJJT-KRWDZBQOSA-N 379.503 4.285 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)c3cc(C)sc3C)CC2)c(OC)c1 32859740 IPVXYFSIRULWGO-UHFFFAOYSA-N 387.501 4.320 0 40 GIAB CC12CC3(C)CC(C)(C1)CC(C(=O)NCC(=O)Nc1ccc(F)cc1F)(C2)C3 33727008 IBUGCXFWWZYTDP-UHFFFAOYSA-N 390.474 4.406 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1 35183159 GRNZPDVXMDBGHG-SJORKVTESA-N 375.255 4.251 0 40 GIAB biogenic CCc1cccc(C)c1-n1nnnc1[C@](C)(CC)Nc1ccc(OC)c(OC)c1 35622253 CUSNWAOPSMGYBW-QFIPXVFZSA-N 395.507 4.288 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](NC[C@@H](O)c1ccccc1)c1ccccc1 36379472 SPRHKIJSYCZQDV-FYYLOGMGSA-N 390.483 4.007 0 40 GIAB O=C(NCc1ccc(-n2cccn2)cc1)c1cccc(OCc2ccccc2)c1 36394855 MCVGHDURFBFAEF-UHFFFAOYSA-N 383.451 4.381 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cn(-c2ccccc2)nn1 40073955 GZQNFAUBQISDFA-UHFFFAOYSA-N 381.395 4.328 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c(C)s1 40074284 VOHWCTXLIFDJCR-UGSOOPFHSA-N 376.497 4.136 0 40 GIAB COc1cc(C(C)=O)ccc1OCCCC(=O)N(C)[C@H]1CCc2ccccc21 40120452 BSEXOXCFHUZEPO-FQEVSTJZSA-N 381.472 4.203 0 40 GIAB Cc1nn(C)c(C)c1CN(C(=O)COc1ccccc1Cl)c1ccccc1 41157851 PSXMGPWBZBHBMO-UHFFFAOYSA-N 383.879 4.303 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1 57449815 HXABZFJLLYFSRL-UHFFFAOYSA-N 379.435 4.006 0 40 GIAB C[C@](O)(CCc1ccccc1)CNC(=O)c1cc(Br)ccc1Cl 61975826 MQFLLXAVQFFZFB-SFHVURJKSA-N 396.712 4.216 0 40 GIAB CCc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c1 67299170 FGXVBNSXFFBMEL-BZZOAKBMSA-N 388.423 4.456 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)NC1CCN(CC2CCCC2)CC1 69973541 SFLMYAJRIOQFQH-UHFFFAOYSA-N 395.547 4.435 0 40 GIAB CCc1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)cs1 70038240 KTYBBVWXQMUVMS-FQEVSTJZSA-N 395.484 4.494 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N3CCCC3)nc2C)cc1 72218959 YWEQSIXWPXZSLO-NRFANRHFSA-N 399.560 4.215 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CC(C)C)CC1 72345271 IFKDJFIQLFEKDL-UHFFFAOYSA-N 398.572 4.359 0 40 GIAB O=C(Nc1ccc(I)cc1F)c1cccc(Cl)c1 80053743 KXAIWCAPUTYCCK-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB O=C(Nc1ccccc1CN1CCC(O)CC1)c1ccc(F)c(C(F)(F)F)c1 89813925 XCQSJMSPZLJVIY-UHFFFAOYSA-N 396.384 4.054 0 40 GIAB COc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccsc2)CC3)cc1 96047274 REZHBHJJLOAFBG-UHFFFAOYSA-N 384.545 4.275 0 40 GIAB COc1ccc(CN2CCC[C@@]3(CCC(=O)N3Cc3cccc(F)c3)CC2)cc1 96047554 AQZMXTOWEQYTGF-XMMPIXPASA-N 396.506 4.382 0 40 GIAB CC(C)Cc1nc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n[nH]1 96224043 SBANXRMPOIRXGM-INIZCTEOSA-N 385.899 4.271 0 40 GIAB O=C(NCCc1ccccc1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccccc1 100433734 SFGKRTWADRWEHM-WALHGOOASA-N 396.490 4.373 0 40 GIAB Cc1ccc(CS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 223015124 XATPUQICEWYFKI-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB O=C(NCCC1=CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223919675 OOJNNYPHJCZSCS-UHFFFAOYSA-N 384.501 4.108 0 40 GIAB Cc1cccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 224020003 SJOBHKMTRFRSAC-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224379167 IAIUCPMWCNHXOR-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB COc1ccc(C(=O)NCCc2ccccc2)cc1COCc1ccccc1 224458188 OXEJEVUTLGSCPB-UHFFFAOYSA-N 375.468 4.385 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1 224836319 JQMUOSGSIPVRRB-IBGZPJMESA-N 380.532 4.319 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3cccc(C(F)(F)F)c3)ccc21 225128844 WAYKXNWIQMFFPF-UHFFFAOYSA-N 396.390 4.119 0 40 GIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)Cc1ccccc1F 225452066 MDUHVJFTHICFQX-UHFFFAOYSA-N 381.451 4.374 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225475333 UEESGFIPFNBROS-LJQANCHMSA-N 396.531 4.131 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c1 225727332 UVZTVBXJMYAJFO-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CCOC(=O)c1ccc2[nH]c(-c3ccc(I)cc3)nc2c1 226235652 YUJDUQWUWRGQHV-UHFFFAOYSA-N 392.196 4.011 0 40 GIAB COc1cc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OC(F)F 257295916 RALISIXGLNYYCA-DCAOPYJOSA-N 397.462 4.458 0 40 GIAB Cn1c(=O)n(C)c2cc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)ccc21 408563063 IGHZPKXPAAPSIF-HMMYKYKNSA-N 383.451 4.056 0 40 GIAB COc1ccc(O[C@H](C)C(=O)NCCSCc2ccccc2Cl)cc1 408705617 KBDUMYGYQOSQOH-CQSZACIVSA-N 379.909 4.166 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 409099889 MPRNCQLGOHNONV-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21 552960687 ZORFIEQPKUJYFX-FBBABVLZSA-N 376.431 4.488 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@]3(CCN3c3ncnc4ccccc34)C2)c(C)c1 585102362 YKWZDHNYMSONHI-DEOSSOPVSA-N 386.499 4.132 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCc2cc(Cl)ccc21 585114413 XIKCVCRTIRVOQD-UHFFFAOYSA-N 377.893 4.035 0 40 GIAB C[C@H](C(=O)N1CCC(=Cc2cccc(F)c2)CC1)n1ccc(C(F)(F)F)n1 1136285913 WBKAOBKONZFFHI-CYBMUJFWSA-N 381.373 4.308 0 40 GIAB Cc1cc(C(=O)N2CCC(COc3ncccc3C(F)(F)F)CC2)c(C)o1 1775996142 XEHZWCTUNXDFLA-UHFFFAOYSA-N 382.382 4.241 0 40 GIAB O=C(Nc1ccccc1)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 2567729 UCKHICKHGAOGAP-KGLIPLIRSA-N 380.231 4.125 0 40 GIAB in-vitro CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc2c(c1)OCO2 16139033 YHSRRZJFGNQJBT-MRXNPFEDSA-N 377.227 4.420 0 40 GIAB CC[C@@H]1CCCCN1c1cc(C)nc2cc(-c3cc(OC)cc(OC)c3)nn12 1340784 LFCFLHWHPJEYEZ-QGZVFWFLSA-N 380.492 4.491 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2c(C)cc(C)cc2n2nnnc12 1367419 LJXSZLRKNRZQJQ-UHFFFAOYSA-N 393.878 4.096 0 40 GIAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 2605658 CUSJSTIJNJZPBX-UHFFFAOYSA-N 390.896 4.296 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3[C@H]3C[C@H]43)cc2)c1 102093736 IOLGEVHIDZXRKX-OGDHSWOFSA-N 389.451 4.495 0 40 GIAB CCc1ccc([C@H](NC(=O)CCN2CCSC2=O)c2cccc(F)c2)cc1 32787614 JLTCGWGWNZUJRS-FQEVSTJZSA-N 386.492 4.153 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccnc1 4161411 FXLRCBLWQSZIGI-UHFFFAOYSA-N 385.468 4.010 0 40 GIAB Cc1nc(C(=O)Nc2nc(-c3cccs3)cs2)nn1-c1ccc(F)cc1 32808628 MVNMOLNNJRQILK-UHFFFAOYSA-N 385.449 4.152 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 6021204 HWEZHQAHGHRTDV-HNNXBMFYSA-N 389.879 4.381 0 40 GIAB CC[C@@H]1CCc2sc(C(=O)O[C@H](C)C(=O)Nc3ccccc3OC)cc2C1 4801174 NTHQJSNNBWLOTD-ZIAGYGMSSA-N 387.501 4.456 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2ccc(OC)cc2)cc1OC 7652140 JMDMAHRAUSDONH-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Nc1ccccc1-c1nn(CC(=O)c2ccc(Br)cc2)c(=S)o1 8435874 OVMCOFXJGVCBOL-UHFFFAOYSA-N 390.262 4.100 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1 32929735 YGSHZVZMYQRQQK-KRWDZBQOSA-N 387.545 4.119 0 40 GIAB C[C@H](Sc1nnc2ccc(C(F)(F)F)cn12)c1nc(-c2cccnc2)no1 32901683 SDIVJXGRCYBGKI-VIFPVBQESA-N 392.366 4.046 0 40 GIAB C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc(-n2ccnc2)cc1 7986425 GIFCRZYZRIQLRY-INIZCTEOSA-N 388.496 4.416 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1C1CCC1 102876650 JRTQYXVTAXWENR-NRFANRHFSA-N 383.513 4.065 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccsc2)CC1 22912819 VLMBGZJWMFVJBT-CYBMUJFWSA-N 398.359 4.200 0 40 GIAB CN(Cc1nc(=O)c2oc3ccccc3c2[nH]1)Cc1ccccc1Br 23706099 WMOWPARMKLMURX-UHFFFAOYSA-N 398.260 4.064 0 40 GIAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nc3ccccc32)cc1 12546312 ZFVBJDXJUVWXEL-HNNXBMFYSA-N 383.517 4.287 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@H](C)c1ccc(-n2cccc2)cc1 28236879 FETCXMHVRIVACL-CABCVRRESA-N 390.409 4.439 0 40 GIAB CSc1ncc(C(=O)NCc2cccc(Cl)c2)n1-c1ccc(F)cc1 12520178 JCEDLCFQNMWMRD-UHFFFAOYSA-N 375.856 4.317 0 40 GIAB O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)c(Cl)c2)n1O 1401807 PMFFCVWKEJWRJR-UHFFFAOYSA-N 386.032 4.370 0 40 GIAB Cc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10334447 JSKKIOBQWBSYPF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ncc(Cl)cc1Cl 3261218 JCHLITFXXMADSF-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2(c3ccccc3F)CCCC2)c1 3253006 MXUOBPJWFDEOQH-INIZCTEOSA-N 397.446 4.411 0 40 GIAB Cc1nc(-c2cccs2)ccc1C(=O)Nc1ccccc1N1CCCC1=O 57924415 SILMZPBKMPTOKJ-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CC(C)C[C@@H](CNC(=S)Nc1ccc(Cl)cc1Cl)N1CCOCC1 58053888 CAMYNEBSYPQXHS-AWEZNQCLSA-N 390.380 4.027 0 40 GIAB CCN(CC)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1 3316612 GSUTYKPUYLWBJN-UHFFFAOYSA-N 396.274 4.030 0 40 GIAB Cc1nc(CN(C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cs1 58419169 GFOWJSLLTLEJBG-UHFFFAOYSA-N 382.514 4.433 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(F)c1)N(c1nccs1)C3=O 2418516 MIUKWMWRNMXULK-QGZVFWFLSA-N 392.411 4.447 0 40 GIAB COc1cc(CCC(=O)Nc2nnc(C3CCCCC3)s2)cc(OC)c1 16723180 NPSNFXQHJKEATD-UHFFFAOYSA-N 375.494 4.174 0 40 GIAB CCOc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)o1 12822082 QVZLWPWFFXXOBX-ZDUSSCGKSA-N 399.472 4.263 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)N[C@H]3CCOc4ccccc43)n2)cc1 12892547 SDAXSRICHUCTLS-IBGZPJMESA-N 391.471 4.433 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)s1 8215514 WQNSAGHXYKFOKQ-QFIPXVFZSA-N 395.455 4.203 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2)c1C 3474715 NJAYZTWSEIJNJZ-HNNXBMFYSA-N 394.446 4.279 0 40 GIAB COCCn1c(C)cc(C(=O)COC(=O)c2cc(SC)ccc2Cl)c1C 3449004 GVMQXVVUVCTGJS-UHFFFAOYSA-N 395.908 4.166 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(OC)cc2OC)cc1 12980751 GOXYNRMEGDEYEI-NRFANRHFSA-N 398.503 4.268 0 40 GIAB C[C@@H](NC(=O)CSc1nnc2ccccn12)c1ccc(-c2ccccc2)cc1 13150033 IQEQERASCOMBJG-MRXNPFEDSA-N 388.496 4.366 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1 8394853 WBFMGFYRNMCIQC-UHFFFAOYSA-N 380.425 4.039 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(-c3ccccc3F)n2CCc2ccccc2)C(=O)O1 8323880 ZUQJKFLZLOEEMW-KDOFPFPSSA-N 397.475 4.123 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3nnc(C)s3)c3ccccc3n2)c1 6223781 KMFFQVLMUZPILV-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB CCn1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1cccc(F)c1 13956506 SJSRFXRDPRRZLW-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 6376805 UGEQTFOHZBTLRB-CRAIPNDOSA-N 378.472 4.394 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(O)c(OC)c2)C2CC2)cc1 65551356 YKVYUEUGEGTWMV-UHFFFAOYSA-N 398.459 4.164 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](c3cccc(Br)c3)C3=C2COC3=O)cc1 5305142 HJOIXCAZPNNQIM-INIZCTEOSA-N 398.256 4.089 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 14117425 SYJPJGYXSLTCBW-MRXNPFEDSA-N 399.498 4.218 0 40 GIAB Cc1cc(O)c2c(C)c(CC(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)oc2c1 6660832 ISICBPHFGWZNII-UHFFFAOYSA-N 391.345 4.315 0 40 GIAB CC(C)NC(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408980110 VAIFGCZLFTTZNU-UHFFFAOYSA-N 384.443 4.284 0 40 GIAB CCN(CC(=O)NC(C)(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 14865655 NRLHRMAIXQKAOT-UHFFFAOYSA-N 398.347 4.101 0 40 GIAB Cc1cc(C(=O)COc2ccc(N3CCCC3=O)cc2)c(C)n1Cc1ccco1 8724352 ZENGJXZOIRQVMO-UHFFFAOYSA-N 392.455 4.135 0 40 GIAB CCOCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)ccc1OC 7522169 GXOXBQQXZGUBJT-CYBMUJFWSA-N 391.851 4.069 0 40 GIAB Cc1c(/C=C2\SC(=O)N=C2Nc2cccc(Br)c2)cnn1C 71288741 JJEOVIBAQQIZTC-MLPAPPSSSA-N 377.267 4.209 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 71285839 UJTRLZADDMBHFV-WFXMLNOXSA-N 398.547 4.023 0 40 GIAB CN1CCC(N(C)c2ccc(NC(=O)c3ccc(OC(F)F)cc3)cc2)CC1 72272717 MHSVTMRQWLHHMS-UHFFFAOYSA-N 389.446 4.071 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](C)CCN(C)C)cc1 72281869 OWAJWRQPIHJRCL-KRWDZBQOSA-N 393.531 4.233 0 40 GIAB OC1=Nc2c(cnn2Cc2ccco2)[C@H](c2ccc(Br)s2)C1 72403884 HKAHRGVICLCBRJ-SNVBAGLBSA-N 378.251 4.472 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cccc(Cl)c1 222773032 IICJVGCXNDUOQA-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1Cl 225705759 GQBPIMGCBPVHHR-UHFFFAOYSA-N 396.921 4.407 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 222456238 IEGDXSJEDDXMHL-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB Cc1ccc(-c2nc(C)cc(OCC(=O)NCc3ccc(Cl)cc3)n2)cc1 49007014 WVOXCHFYLWLMQH-UHFFFAOYSA-N 381.863 4.109 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C 222864242 DNDHOXDIPPNZAJ-LEWJYISDSA-N 391.544 4.267 0 40 GIAB O=C(Nc1cccc(OCCN2CCCCC2)c1)c1n[nH]c2c1CCCCCC2 257279634 OHMKZUCKZJEZPM-UHFFFAOYSA-N 396.535 4.186 0 40 GIAB CC(C)c1ccc(O)c(C(=O)N(C)[C@@H]2CCCC[C@@H](Oc3ccccc3)[C@@H]2O)c1 257246417 IUAPMJIKYLEQGI-YMPZKCBVSA-N 397.515 4.339 0 40 GIAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)C)CC1 257256484 KLRMNFWJQUUJLP-UHFFFAOYSA-N 392.543 4.297 0 40 GIAB Cc1ccccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257235151 GWRAWGTZKYPHPJ-HXUWFJFHSA-N 390.483 4.359 0 40 GIAB CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21 524734495 KSIGBCWYHIANGC-UHFFFAOYSA-N 377.469 4.007 0 40 GIAB Cc1cccc([C@H]2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CCO2)n1 257262519 LLSWPUCHJDSALO-HSZRJFAPSA-N 388.467 4.329 0 40 GIAB Cc1cccc(N(C)C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)c1 589058351 QJRXSHYPNQDTFA-UHFFFAOYSA-N 378.329 4.010 0 40 GIAB CCn1nc([C@H]2N(Cc3ccco3)C(=O)c3ccccc3N2C)c2ccccc21 639408492 LMPLDHFPBDOPBF-JOCHJYFZSA-N 386.455 4.440 0 40 GIAB C[C@H](c1ccncc1)N1CCC(NC(=O)c2c[nH]c3cc(Cl)ccc23)CC1 676677571 KPKCPBGGZFTKKS-CQSZACIVSA-N 382.895 4.172 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@@H]43)cc21 681611527 DTXZPWIRHXIICS-NNWRFLSQSA-N 389.499 4.163 0 40 GIAB COc1ccc(-c2nc(-c3cc4ccccc4nc3O)n(O)c2C)cc1OC 604405217 NJQDVCUBUGPFFR-UHFFFAOYSA-N 377.400 4.034 0 40 GIAB biogenic Cc1ccc2nc([C@@H]3CCCN3C(=O)N[C@H](C)CCc3ccc(O)cc3)[nH]c2c1 61858495 JYSKAMREUXUMNU-IERDGZPVSA-N 392.503 4.445 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 85493120 KXGVEGMKQFWNSR-MNQBXOBQSA-N 392.580 4.478 0 40 GIAB COc1ccc(CNC(=O)NN(Cc2ccccc2)c2ccccc2)cc1OC 89464525 QMGGDIIBZWHXCD-UHFFFAOYSA-N 391.471 4.125 0 40 GIAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2)ccc1OC(F)F 3447869 MKXZIIRYMKPVAF-YCRREMRBSA-N 396.773 4.389 0 40 GIAB CC(C)C[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1nc2cccnc2n1C 12114071 HMELAZWFBHLCJS-SWGHUGEVSA-N 380.536 4.244 0 40 GIAB Cc1cc(C)c2[nH]c(C(=O)N[C@@H](C)c3nc(-c4cccnc4)no3)c(C)c2c1 12202370 CTSPQWGYONAHHU-AWEZNQCLSA-N 375.432 4.029 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1)c1ccco1 13266379 QMDFSZYAHCHWOB-UHFFFAOYSA-N 393.468 4.345 0 40 GIAB N[C@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 19332583 CUEYYAQRSAXCEX-AWEZNQCLSA-N 385.393 4.117 0 40 GIAB CC(C)CC(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19446198 LPRPZEHSMBKWCT-HSZRJFAPSA-N 398.572 4.311 0 40 GIAB CC(C)CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2cccc(F)c2)CC1 19446688 VZRBLQNPOUBTCJ-QHCPKHFHSA-N 383.511 4.336 0 40 GIAB CCC(=O)N1CC[C@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)NC(C)C)C1 19498431 JBORSHNJXXNICL-RUZDIDTESA-N 392.543 4.358 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3cscn3)cc2N1 19520772 BYJUCLCKSFGQKI-LERXQTSPSA-N 399.442 4.015 0 40 GIAB Cn1cc(CN2CCC(c3ccc(Cc4cccc(Cl)c4)cn3)CC2)cn1 19690488 OIWBKNUJGLVQMO-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1ccccc1C(F)(F)F 1889096855 WHDONTKZZCBSHE-UHFFFAOYSA-N 387.336 4.369 0 40 GIAB Cn1nccc1-c1ccc(CCNC(=O)c2csc(-c3ccccc3)n2)cc1 1889302857 QRAKOFJMTRKIAI-UHFFFAOYSA-N 388.496 4.183 0 40 GIAB Cc1cc(C)c(OCC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)c(C)c1 27299150 KAJLMBYYSQEHAD-QGZVFWFLSA-N 380.488 4.217 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1C 4032943 XIICCPOLTOJHJH-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)c1 4120463 RZESRDWVQWIWNC-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB CSc1ccc(Cl)c(C(=O)NCCNc2ccc(C(F)(F)F)cn2)c1 40080722 UVLOOJULBSAVPK-UHFFFAOYSA-N 389.830 4.318 0 40 GIAB Cc1nnc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)s1 40129281 WBWCUBNORPKUKI-UHFFFAOYSA-N 396.303 4.137 0 40 GIAB Cc1nc(CCNC(=O)c2c(-n3cccc3)sc3c2CCSC3)cs1 30992180 CWHDDZFIXCBXMF-UHFFFAOYSA-N 389.571 4.066 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@H](c1cccc(Cl)c1Cl)CC(O)=N2 31819674 HJAHJTSBCHBCIO-JTQLQIEISA-N 390.230 4.107 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(O)=N3)cc1 20719098 YDQMFSXPEBRQCQ-QGZVFWFLSA-N 398.369 4.008 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1 20745315 KLAVGPPRLLVOLK-INIZCTEOSA-N 381.457 4.452 0 40 GIAB COc1ccc([C@H]2Oc3ccc(Br)cc3C=C2[N+](=O)[O-])cc1OC 718152 GJKMNKFTBQPVQP-QGZVFWFLSA-N 392.205 4.218 0 40 GIAB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4ccccc4C)nnc3c2c1 976208 ZUYNXJMNYJXPKS-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB O=C1S/C(=C\c2ccc(Br)o2)C(=O)N1CCOc1ccccc1 1005849 VENUDQCCQYPEJP-RAXLEYEMSA-N 394.246 4.157 0 40 GIAB Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(Cl)cc1 1363166 VOGLSLWFOWLQAH-UHFFFAOYSA-N 383.879 4.391 0 40 GIAB COc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnn2-c2ccccc2)cc1 1396970 XDBWKMIEQBYKDT-UHFFFAOYSA-N 390.464 4.381 0 40 GIAB O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nc3ccccc3n12 2055799 RZPLOHHMGBACIJ-KGENOOAVSA-N 384.460 4.036 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)CSc1ccc(Cl)cc1 2628834 YOBIMDSFYAPGIR-UHFFFAOYSA-N 379.865 4.013 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1Cl)NCc1nc2ccccc2[nH]1 2886619 NDFMJLQGYKZFHI-UHFFFAOYSA-N 378.259 4.345 0 40 GIAB CC(C)OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 3343211 AMBLJDFZNZZKCS-LJQANCHMSA-N 384.863 4.114 0 40 GIAB O=C(CCC1CCCCC1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 3555341 RCHQKCPBRMHJRZ-OBGWFSINSA-N 386.517 4.200 0 40 GIAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1cccs1)Oc1ccccc1 4553706 WPRCWSZRSYKJEG-OAHLLOKOSA-N 393.511 4.113 0 40 GIAB C[C@@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC(=O)[C@@H]2O 4962068 PGGRKBVFTNNQNV-GLXLXVTFSA-N 390.479 4.302 0 40 GIAB Cc1nc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(CC(C)C)c1C 5262879 PTMWDWKEFVZVDA-CQSZACIVSA-N 375.494 4.004 0 40 GIAB CC(C)CC(=O)NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12 5321454 ORGGALOSXARFEJ-UHFFFAOYSA-N 393.878 4.260 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5333468 WYCDUWPQXPLHNU-CQSZACIVSA-N 388.512 4.302 0 40 GIAB COCc1c(C(=O)Nc2cc(OC)cc(OC)c2)sc2cccc(F)c12 5404493 BJWDHEYBVHGLAS-UHFFFAOYSA-N 375.421 4.456 0 40 GIAB Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1O 5986894 OHCXVQLDQHCVCZ-CYBMUJFWSA-N 382.441 4.008 0 40 GIAB CCCCCCn1nc(C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O 6152220 PYETYYLVHQJDOT-UHFFFAOYSA-N 379.460 4.238 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@H]3COc4ccccc4O3)n2c1 6971095 JTMWLNMZVUXLGE-LJQANCHMSA-N 385.423 4.088 0 40 GIAB COc1ccc(CSCc2nc(N)nc(Nc3ccccc3C)n2)cc1F 7058059 GKXYXXJMPNOUJL-UHFFFAOYSA-N 385.468 4.087 0 40 GIAB CCN(c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1)C(C)C 7158299 AMKHQMZYUHQEAD-UHFFFAOYSA-N 386.517 4.423 0 40 GIAB C[C@@H]1CCc2c(sc3ncn(CC(=O)C45CC6CC(CC(C6)C4)C5)c(=O)c23)C1 7377999 LXLVTNIWZJORBN-TWLOVUBOSA-N 396.556 4.368 0 40 GIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cc(Cl)ccc2C)CC1=O 7406799 XOEPHONOAZJYAO-LBPRGKRZSA-N 393.270 4.302 0 40 GIAB CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4cccnc4)cc3)c2O1 7451061 KIIBEWJOLCPRDD-UHFFFAOYSA-N 388.467 4.304 0 40 GIAB CC(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccccc1 7545452 HWRXVFVCKJTKPM-UHFFFAOYSA-N 379.504 4.210 0 40 GIAB CCc1cc2c(SCC(=O)Nc3cc(C(C)(C)C)no3)ncnc2s1 8127970 YLGUSJDNXFLVIV-UHFFFAOYSA-N 376.507 4.270 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1 8762756 IXCINVHJYGJTMJ-UHFFFAOYSA-N 380.444 4.105 0 40 GIAB O=C1S/C(=C/c2coc3ccccc3c2=O)C(=O)N1CCc1ccccc1 9233888 KETOOVHYWFGIQG-LDADJPATSA-N 377.421 4.072 0 40 GIAB COC(=O)c1ccc(CSCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 9377996 UGUHGWWIIKQSJU-UHFFFAOYSA-N 397.540 4.188 0 40 GIAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)C[C@@H](c1cc(F)cc(F)c1)C2 9938877 NCVVVSDKFQFHMJ-ZDUSSCGKSA-N 378.382 4.248 0 40 GIAB COc1cccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCCC3)n2)c1 10213524 XOHXWGVXEFCUFZ-UHFFFAOYSA-N 376.464 4.276 0 40 GIAB CC(C)[C@@H](N[C@@H](C)C(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2 11093916 LDZSSGMLTLMTFJ-ORAYPTAESA-N 390.430 4.050 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c2ccccc12 11613981 KQJUERGYUJTEDM-UHFFFAOYSA-N 385.441 4.128 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1csc2nc(-c3ccc(F)cc3)cn12 11902160 KRKDWXQGPOWREX-UHFFFAOYSA-N 395.415 4.225 0 40 GIAB CNc1ncccc1CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 12326634 STMHFWZUDNLKOC-QHCPKHFHSA-N 389.499 4.288 0 40 GIAB C[C@H]1Cc2ccccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12556117 YLKJHFYTPYCILR-HNAYVOBHSA-N 391.496 4.470 0 40 GIAB Cc1ccc(Oc2ccc(OCC(=O)NC[C@H](c3ccco3)N(C)C)cc2)cc1 12784191 PHVOCQUUZVQQSR-OAQYLSRUSA-N 394.471 4.178 0 40 GIAB O=C(NCc1nnc2ccccn12)c1ccccc1-c1ccc(C(F)(F)F)cc1 13006606 CWXVIFDFGCURFK-UHFFFAOYSA-N 396.372 4.345 0 40 GIAB C[C@H]1CCCN(C(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)C1 13579606 MQUUUYZIKZGRKR-CPEHUTGBSA-N 387.483 4.197 0 40 GIAB CCONC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1 14171055 CJBWSGPKKLAPBR-UHFFFAOYSA-N 384.288 4.443 0 40 GIAB O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 15008467 OBCOBYJOCFJFAQ-OVCLIPMQSA-N 391.807 4.414 0 40 GIAB CC(C)(C)[C@@H]1CCc2nc(NC(=O)c3ccccc3Cn3cncn3)sc2C1 19082511 LURPFMWFLZQXHE-OAHLLOKOSA-N 395.532 4.186 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3cc(F)cc(F)c3)C2)n1 19286824 BEXVRRHGHAKZRN-MRXNPFEDSA-N 394.425 4.145 0 40 GIAB O=C(c1cccs1)N1CCC[C@H](c2nnc(-c3nccc4ccccc34)o2)C1 19376419 YQMQXXRNBSXAIS-HNNXBMFYSA-N 390.468 4.366 0 40 GIAB COc1ccccc1CN(Cc1cccnc1)C(=O)c1cccc(-n2cccn2)c1 19569976 DEGIKAKWLQWOSU-UHFFFAOYSA-N 398.466 4.119 0 40 GIAB COc1ccc(C(=O)Nc2ccc(CSc3nc(C)n[nH]3)cc2)cc1Cl 20293607 NTSDKYBDTPWGIV-UHFFFAOYSA-N 388.880 4.320 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OC(C)C)cc1)SCC(O)=N2 20737860 CTRPIEZCOBJEQJ-GOSISDBHSA-N 395.488 4.182 0 40 GIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC[C@@H](C)C2)cc1 22626091 NPJXTFGFFGMBLT-DYVFJYSZSA-N 386.521 4.025 0 40 GIAB O=C1O[C@H](C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)Cc2ccccc21 26147041 YPQDPZBNOABPKV-FQEVSTJZSA-N 384.391 4.215 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)c1 31266404 CNTNZPOJOAMVMC-FQEVSTJZSA-N 381.472 4.463 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)c1ccc2c(c1)OCCCO2 31797508 XZTWCYXCIMXNGV-UHFFFAOYSA-N 387.505 4.064 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 31980841 LSIIXFOVLFUTGK-UHFFFAOYSA-N 394.496 4.219 0 40 GIAB CC(C)C(=O)N1N=C(C2CC2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 32608397 ZJTIVAGEZSVKEP-MRXNPFEDSA-N 385.851 4.312 0 40 GIAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1ccc(C)cc1 32611853 FKSUICZPSOWYIY-UHFFFAOYSA-N 382.489 4.225 0 40 GIAB CCC[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 32719119 UEFQOINNQTVVFQ-QFBILLFUSA-N 397.471 4.051 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cn(C)c3ccccc23)N2CCCCC2)cc1 32747938 KYYGOCWUHSPWQM-HSZRJFAPSA-N 391.515 4.144 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cccc2c1O[C@H](C)[C@H]2C)c1ccc(Cl)cc1 32820351 WAXCHUHXHBMDLD-VFVRVIDISA-N 387.863 4.259 0 40 GIAB Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1ccccc1SCc1ccsc1 32903816 MCVJVDBAZJXKMR-UHFFFAOYSA-N 397.481 4.431 0 40 GIAB COc1ccc(OC)c(NC(=O)CSCCOc2c(C)cccc2C)c1 33047573 BKFXJNVTRYNEHM-UHFFFAOYSA-N 375.490 4.071 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@H]2C)c1ccc(Cl)cc1 40009603 WAXCHUHXHBMDLD-VBHSOAQHSA-N 387.863 4.259 0 40 GIAB COc1cc(CCC(=O)N(C)[C@H](c2ccccc2)c2ccccn2)cc(OC)c1 40134799 OSLRWIYEKBSKGV-XMMPIXPASA-N 390.483 4.279 0 40 GIAB O=C(Nc1nccs1)c1ccc(COc2cccc(Br)c2)o1 40140110 AHQZCTIJEQXASI-UHFFFAOYSA-N 379.235 4.330 0 40 GIAB O=C(Cn1ccc2c(Br)cccc21)NCCc1c[nH]c2ccccc12 40310273 INRFSGWICHOBSJ-UHFFFAOYSA-N 396.288 4.244 0 40 GIAB biogenic Cc1cc(Cc2cnc(NC(=O)c3ccncc3)s2)ccc1Br 44632270 FGBJIFVAWWKTML-UHFFFAOYSA-N 388.290 4.452 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cccs2)CC(O)=N3)c(OC)c1 44889810 OWSNNSWAWQNTEA-LBPRGKRZSA-N 398.440 4.378 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(Oc2ccccc2)cc1 46878217 JGNFGRDJIVRBDY-UHFFFAOYSA-N 386.411 4.495 0 40 GIAB CSc1cccc(NC(=O)CSc2cc(-c3nc(C4CC4)no3)ccn2)c1 49405438 RNRBSSFATSKQNG-UHFFFAOYSA-N 398.513 4.462 0 40 GIAB CC(C)COC1CCN(C(=O)Nc2ccccc2OC[C@H]2CCCCO2)CC1 56785275 BUUSSJVYYMMZPS-LJQANCHMSA-N 390.524 4.303 0 40 GIAB CCN(CC)Cc1ccc(C(=O)N[C@H]2CCc3cc(Br)ccc32)o1 56996828 UNIQTGXTKLAILY-KRWDZBQOSA-N 391.309 4.301 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(CC)c2)nc2ccsc2c1=O 57425207 GHYJXGPFCSQYBM-UHFFFAOYSA-N 387.530 4.161 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NCc1ccnc(-n2ccnc2)c1 58144598 ZMUGDXOEXCQYFJ-UHFFFAOYSA-N 382.467 4.106 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)O[C@H](Cc2ccccc2)C(C)(C)C)cs1 69700946 IPXSVRYKBLECRS-QGZVFWFLSA-N 388.533 4.481 0 40 GIAB COc1cc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)ccc1O 72337360 HEXFTBPHDHZVAR-DOTOQJQBSA-N 392.503 4.003 0 40 GIAB COc1c(S(=O)(=O)Nc2cnc3ccccc3c2)ccc(Cl)c1Cl 72414253 HIPLQWHHYZUHLX-UHFFFAOYSA-N 383.256 4.351 0 40 GIAB O=C1CCCc2cc(C(=O)N3CCn4cccc4[C@@H]3c3ccccc3)ccc2N1 84525630 AXRJDRPMXHOCCH-QHCPKHFHSA-N 385.467 4.008 0 40 GIAB COc1ccc(Cn2c(N)c(C(=O)N(C)Cc3ccccc3)sc2=S)cc1 94992825 GEFBTVRABIBZQW-UHFFFAOYSA-N 399.541 4.190 0 40 GIAB Cc1cc(CN2CCN(c3ccc4c(Cl)ccc(Cl)c4n3)CC2)on1 95460595 PFTWTGRUEUXAHZ-UHFFFAOYSA-N 377.275 4.160 0 40 GIAB CC(C)(C)C(=O)NCc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1 95961175 VHHCLLOAIKPIIF-UHFFFAOYSA-N 394.500 4.120 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccccc2F)c1 100426444 RHCXHHGPZSAVTB-OALUTQOASA-N 395.478 4.482 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)CCSCc3ccccc3)n2)c1 219000456 KLVQSDQMPJSITI-UHFFFAOYSA-N 381.501 4.327 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 222443842 DSMRVMDWGJPSDB-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222627909 FYRHSNDKVKJNAQ-GOSISDBHSA-N 398.572 4.419 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222775947 ZIASLWPHXCLYLS-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223094273 IYBDRSASIDSQDQ-IBGZPJMESA-N 398.572 4.421 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223141677 SHXMGCGFMJSAGF-GOSISDBHSA-N 384.495 4.010 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1 223748229 VMXLOZHXJITYKR-UXHICEINSA-N 378.501 4.212 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2cccc3c2CCCC3)CC1 224659332 PLPKOSWUPPPKMJ-UHFFFAOYSA-N 398.934 4.255 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)c3cccc(N4CCCC4=O)c3)ccc21 225159809 XRZRWXAKHDYATG-UHFFFAOYSA-N 395.484 4.023 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225163605 RKIQJUCFWODPFI-NRFANRHFSA-N 396.531 4.016 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCSCc2cccc(C)c2)c1 225338373 BRCFZOCRGJCROG-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCCCCC2)ccc1OC(C)C 225806326 QAMKIDGWFBMEOA-UHFFFAOYSA-N 377.481 4.328 0 40 GIAB Cc1cccc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n1 257252406 JURMRJMGCARUNB-WHGMEAMLSA-N 389.543 4.089 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257320786 VYQHZWLNARXZGY-PYVGFJMSSA-N 395.547 4.059 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1cc2ccccc2o1 408628939 YKQHDNCWBBRVRM-UHFFFAOYSA-N 393.237 4.461 0 40 GIAB O=C(O)COc1cccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)c1 408998776 OISYPGWNCVPCNU-UHFFFAOYSA-N 384.457 4.186 0 40 GIAB CCOc1cccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O 409123432 BTNYVWBOKAOSDX-NBVRZTHBSA-N 383.469 4.460 0 40 GIAB Cc1ccc(-c2cnc(NC(=O)N3CC4CC3(c3nc(C)no3)C4)s2)c(C)c1 529099913 JEPWXRDLCJYGDN-UHFFFAOYSA-N 395.488 4.271 0 40 GIAB O=C(O)c1cc2cc(CN3C[C@H](c4ccccc4)[C@@H]4COCC[C@@H]43)ccc2o1 565601476 XXAKINGYFNFWNC-AABGKKOBSA-N 377.440 4.136 0 40 GIAB COc1ccc(Cl)c(CN2CCCC[C@@H]2c2nnc(C3CCOCC3)o2)c1 572787286 INBTZEUECGMFIJ-GOSISDBHSA-N 391.899 4.353 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@@H](c1ccsc1)n1cccn1 575612640 BQIIDGXVBRHTKT-FQEVSTJZSA-N 376.485 4.187 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](Oc2ccncc2Cl)C1 575613561 RWMQRDADHNSZMH-CYBMUJFWSA-N 396.274 4.472 0 40 GIAB Cc1ccc2oc(C(=O)N(C)[C@@H]3CCC[C@@H](Oc4cccc(F)c4)[C@@H]3O)cc2c1 585271020 DDUBVLVMJPMAQS-SYYKKAFVSA-N 397.446 4.313 0 40 GIAB Cn1ccc2c(C(=O)N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@@H]43)cccc21 656419001 OCESMASUNHSZLI-SRPRTCBCSA-N 399.538 4.161 0 40 GIAB COCC[C@H](Cc1ccco1)NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1611474370 ZUMNMBIHILXUEZ-LJQANCHMSA-N 389.455 4.201 0 40 GIAB Cc1cc(C)c(-c2cc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)n[nH]2)cc1C 1644686495 CZZNQMOVDIEVES-QHCPKHFHSA-N 389.455 4.112 0 40 GIAB CCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 822867 ZVSRDIZXXLEFAZ-GDNBJRDFSA-N 385.803 4.009 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 915471 UYAUYQWQSGNZAJ-OAHLLOKOSA-N 381.501 4.153 0 40 GIAB O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(Br)c1 1701899 OPBOPENKLWUVNB-UHFFFAOYSA-N 399.038 4.162 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1c(C)cc(C)cc1C)C1CCCCC1 1710840 KHRQGYWZVQGCPO-QHCPKHFHSA-N 375.553 4.265 0 40 GIAB CCCCCC(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1C 2052151 QXAWQRZLJOGWJU-UHFFFAOYSA-N 381.505 4.122 0 40 GIAB Cc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)CC2)c1C 2261958 AOZYKYHENYGBOK-UHFFFAOYSA-N 375.451 4.194 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2F)cc1 2419191 PZJAICDTVUSXJY-LSWJPFSZSA-N 383.463 4.343 0 40 GIAB CSc1ccc(CN(C)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 3429346 ANVPXZGCTDJZDN-UHFFFAOYSA-N 375.437 4.248 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(Cl)ccc1OC 3435861 NABTXWFOCLLNSB-UHFFFAOYSA-N 375.852 4.269 0 40 GIAB COc1ccc2cc(CN(C(=O)c3ccccc3)C3CCCC3)c(=O)[nH]c2c1 4231072 JFTDKYOJEKPMFX-UHFFFAOYSA-N 376.456 4.122 0 40 GIAB O=C(Nc1cccc(Cl)c1)OCCNC(=O)C12CC3CC(CC(C3)C1)C2 4693836 KKFWJDLCWSPJKZ-UHFFFAOYSA-N 376.884 4.221 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]1C 4779052 CNIVVOBIMPWAMH-YYEDVBBQSA-N 383.410 4.203 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1 4816488 UWLUMNNCHCFLMJ-VQTJNVASSA-N 390.487 4.400 0 40 GIAB Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 5001995 ZBSNWYHZOXCUJB-UHFFFAOYSA-N 375.428 4.138 0 40 GIAB CCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1 5115268 RNDYEBFWHNXVAY-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB Cc1ccc([S@@](=O)N(OCc2ccccc2)[S@](=O)c2ccc(C)cc2)cc1 5191007 QKWWCEWGWIDZJS-SVBPBHIXSA-N 399.537 4.483 0 40 GIAB COc1cccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c1OC 5536144 ICKUHQISMHYJSR-UHFFFAOYSA-N 391.423 4.313 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(F)cc(F)c3)n2)c1 6145689 IMGSPFKFCZTERE-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 6509253 XZTONVBGQXMSKG-UHFFFAOYSA-N 390.886 4.165 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3cccc(OC)c3)cc2)cc1 6646522 FSQQKHTYVQSJSL-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB CC(C)n1nc(C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O 6790101 SRLWSLPSNCGEDJ-UHFFFAOYSA-N 397.478 4.497 0 40 GIAB CCn1nc(C(=O)Nc2cccc(Oc3ccccc3)c2)c2ccccc2c1=O 6945588 MLHMVPFRZSXTIZ-UHFFFAOYSA-N 385.423 4.461 0 40 GIAB COc1ccc(OC)c(CSc2nnc(-c3ccccc3Cl)n2C)c1 7022001 BBUAJYDVJAFOCZ-UHFFFAOYSA-N 375.881 4.445 0 40 GIAB O=C(CSc1ccc(Br)cc1)N[C@H]1CCOc2ccccc21 7216708 NPSPHFNYBGFXKT-HNNXBMFYSA-N 378.291 4.181 0 40 GIAB O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 7942951 PHLIBANCTDVSKC-UHFFFAOYSA-N 399.450 4.368 0 40 GIAB COc1ccc(NC(=O)c2ccco2)c(NC(=O)Cc2ccc(Cl)cc2)c1 8190009 AMMJAHQOBPNZMR-UHFFFAOYSA-N 384.819 4.375 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 8246446 SPWLTWAPWRQPDC-UHFFFAOYSA-N 388.467 4.038 0 40 GIAB Cc1ccc(CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1 8272094 NSMABPWLIKJOCF-UHFFFAOYSA-N 394.544 4.149 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)N[C@H]1CCCc2ccccc21 8394573 GDIKUOXBZAENFX-FQEVSTJZSA-N 390.439 4.105 0 40 GIAB O=C(Nc1nc2ccccc2[nH]1)c1cn(Cc2ccccc2)nc1-c1cccnc1 8402915 BPYSDQDUZKNJQU-UHFFFAOYSA-N 394.438 4.122 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc3ccccc3o2)cc1 8572451 AQZPTVNMACUXFT-AWEZNQCLSA-N 379.412 4.456 0 40 GIAB CCCCOc1ccc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1 8742964 PVMIHICTGMZXBU-SFHVURJKSA-N 389.455 4.090 0 40 GIAB Cc1cccc(NC(=O)Nc2nc(C(=O)N3CCc4ccccc43)cs2)c1 9318589 QKOLSEFPJGEZBI-UHFFFAOYSA-N 378.457 4.298 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1 9665579 TYBGSNQTYMGWKR-UHFFFAOYSA-N 380.517 4.318 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 10469432 YNWXDMGHEGVEKV-AUUYWEPGSA-N 375.852 4.304 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3O)o2)c1 10494688 PQMDQQLOYPPZBJ-UHFFFAOYSA-N 375.837 4.135 0 40 GIAB O[C@H](CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 11423285 NOXNEUBEZYSUDD-GOSISDBHSA-N 377.469 4.412 0 40 GIAB C[C@H](Sc1nc(Cc2cccs2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 11601269 APQZGRUEQIQRJZ-VIFPVBQESA-N 396.900 4.369 0 40 GIAB O=C(NCCCN1CCCCC1)c1cn(-c2ccccc2)nc1-c1cccs1 11713395 WADWKYCIOAVUTM-UHFFFAOYSA-N 394.544 4.207 0 40 GIAB O=c1[nH]cc(-c2ccccc2)cc1CNc1ccc(OC[C@H]2CCCO2)cc1 12144093 VVORRWDQTKDVGO-JOCHJYFZSA-N 376.456 4.212 0 40 GIAB O=C(CS[C@@H]1CCc2ccccc2N=C1O)NCCc1c[nH]c2ccccc12 12322551 IEXBFVFGCJCRQV-HXUWFJFHSA-N 393.512 4.163 0 40 GIAB CC(C)c1ccc(NC(=S)N(C)Cc2cc3ccccc3n(C)c2=O)cc1 12324629 KBBONCIEBFYASW-UHFFFAOYSA-N 379.529 4.491 0 40 GIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 12535990 HPDCIHNMQDMZDE-UHFFFAOYSA-N 392.786 4.118 0 40 GIAB COc1cccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12627362 XGCWHZRIRPGNOH-OAQYLSRUSA-N 385.467 4.296 0 40 GIAB COC(=O)C[C@@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)c1ccccc1 12879108 LPSBYOJQZIUMFC-CXAGYDPISA-N 377.893 4.241 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12971347 AHYDXROKPGLEQU-WWKNUYBVSA-N 396.531 4.231 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccncc1 13207057 FKNOPXGMPZQTQQ-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)C(c1ccccc1)c1ccccc1 14185736 XSKADUADMHIPDW-UHFFFAOYSA-N 381.479 4.380 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(CN2CCCC2=O)cc1 14229865 JPVWOCKTMUFFMX-UHFFFAOYSA-N 392.455 4.103 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2 15982736 AVSAABHAJKCVMO-UHFFFAOYSA-N 377.465 4.060 0 40 GIAB CCOC(=O)CCn1nc(-c2ccccc2OC)cc1-c1ccccc1OC 17077749 RNNUNOILKAHCOG-UHFFFAOYSA-N 380.444 4.188 0 40 GIAB CCCCSc1nnc(SCC(=O)Nc2cccc3nsnc23)s1 19079802 ALSHAHOFFQPJQV-UHFFFAOYSA-N 397.576 4.166 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccncc2)C1 19591348 YQBFNCYMPSWXPZ-AREMUKBSSA-N 399.538 4.320 0 40 GIAB Cc1nc([C@@H]2CCCN(C(=O)C(C)C)C2)nc2c1CCCN2Cc1ccccc1 19706564 MCVRWZNDJKGRAL-HXUWFJFHSA-N 392.547 4.100 0 40 GIAB COc1cccc(-c2nnc(CSc3nnc(Cc4ccccc4)o3)o2)c1 19929038 NTVNRKYYAKXVAH-UHFFFAOYSA-N 380.429 4.011 0 40 GIAB COc1ccc(CCN2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1 20610138 KFEFLOFXAICVLP-UHFFFAOYSA-N 379.456 4.121 0 40 GIAB biogenic Cc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1C 22540300 IVNJZMLPQOGNAL-AWEZNQCLSA-N 382.323 4.414 0 40 GIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cccc(NC(=O)c2cccs2)c1 24033701 ZNBRLXSNSYSEDK-BFUOFWGJSA-N 394.452 4.167 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCc1cnn(-c3ccccc3)c1)O[C@H](C)C2 24836740 AJLCJPMBJGRSCD-MRXNPFEDSA-N 391.471 4.166 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)c2occc2COc2ccccc2)cc1 24981691 XFBUKEHKJWOWLA-UHFFFAOYSA-N 392.455 4.383 0 40 GIAB COc1ccc(CC(=O)NC[C@H](c2ccccc2Cl)N2CCCCC2)cc1 27663749 XWADPZFEXLOYSN-OAQYLSRUSA-N 386.923 4.235 0 40 GIAB COC(=O)C1=C(C)Nc2nc(=S)[nH]c(O)c2[C@@H]1c1ccc(Cl)cc1Cl 28465909 XCVMKOOGGNGTMV-LLVKDONJSA-N 398.271 4.156 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cccc(Cl)c2)s1 32079572 YFTQCMJUSILWTC-HNNXBMFYSA-N 378.906 4.034 0 40 GIAB CCc1ccc([C@@H](CNC(=O)/C=C/c2c(C)nc3sc(C)cn23)N(C)C)cc1 32734088 PZDFPVAOOBDYHN-YVNCXZRQSA-N 396.560 4.007 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Oc1ccc2ccccc2c1 35682712 HYANUVOBMPLFHE-FQEVSTJZSA-N 376.456 4.261 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CN2CCCC[C@H]2C)[nH]c2c1C(=O)CCC2 40112370 RBPHLVXRYAQJSI-MRXNPFEDSA-N 393.531 4.147 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 40140193 DLJJDJYBYDCCGL-UHFFFAOYSA-N 375.325 4.170 0 40 GIAB O=C(Cn1ccc2c(Cl)cccc21)Nc1nnc(Cc2ccccc2)s1 40286566 ITHOXFWTZYKMSC-UHFFFAOYSA-N 382.876 4.376 0 40 GIAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 44803710 AYHWNIAUNLCFBV-HNNXBMFYSA-N 394.450 4.023 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)C1 44907699 VMTVBAIHIXKTBC-NJYVYQBISA-N 385.596 4.016 0 40 GIAB O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)[C@@H]1C[C@H]1c1ccc(F)cc1 46369428 DRBQWIHTXMDTTC-RBUKOAKNSA-N 396.849 4.431 0 40 GIAB O=C(Nc1nc(-c2ccccc2)ns1)C1CCN(c2ccc(Cl)cn2)CC1 55410554 WSFTWZZIHQDBDE-UHFFFAOYSA-N 399.907 4.109 0 40 GIAB O=C1NC2(CCCCCCC2)C(=O)N1Cc1csc(-c2ccc(F)cc2)n1 58171937 TVKNRYBGNUYIKB-UHFFFAOYSA-N 387.480 4.484 0 40 GIAB COc1ccc(NC(=O)c2ccc3[nH]c(C(F)F)nc3c2)cc1OC(F)F 58323886 LLXSXGICFSXNOR-UHFFFAOYSA-N 383.301 4.363 0 40 GIAB O=c1c(Cl)c(N2CCC(COc3ccccc3)CC2)cnn1-c1ccccc1 58434349 VLUZLPPWQLGEPP-UHFFFAOYSA-N 395.890 4.181 0 40 GIAB O=C(NC1CC1)c1ccsc1NC(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 58701570 NJBDBWJAIIAHAA-KGLIPLIRSA-N 394.418 4.401 0 40 GIAB Cc1nccn1-c1cc(CNC(=O)c2cc3c(s2)CCCCCC3)ccn1 60576208 AASRWNJTQZGKIX-UHFFFAOYSA-N 380.517 4.226 0 40 GIAB COCc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)oc2ccccc12 69161317 QTRFPVIYPWDMNT-UHFFFAOYSA-N 398.484 4.261 0 40 GIAB CC(=O)Nc1c(C)ccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1C 71818406 MQZHFMMUVDRHHR-UHFFFAOYSA-N 378.432 4.236 0 40 GIAB CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Br 71973964 WMJHNKQBVYXUDQ-UHFFFAOYSA-N 398.278 4.072 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72349767 JSWCOHHASISORB-UHFFFAOYSA-N 394.906 4.377 0 40 GIAB COCCCN(Cc1ccncc1)Cc1c(-c2ccco2)[nH]c2ncccc12 72397128 XBAPYYAWZCLJNT-UHFFFAOYSA-N 376.460 4.257 0 40 GIAB CCSc1ccccc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101153 VDHYYSVBSXSEOA-UHFFFAOYSA-N 395.450 4.457 0 40 GIAB O=C([C@H]1CC(c2ccc(Cl)cc2Cl)=NO1)N(Cc1ccccn1)C1CC1 84609975 KJOCKWLRIGPVMB-GOSISDBHSA-N 390.270 4.073 0 40 GIAB CCN(C)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 84760905 BINIOKHGTRAFGH-UHFFFAOYSA-N 389.503 4.380 0 40 GIAB Cc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2 89568169 KCJJFBDFHTVCJY-UHFFFAOYSA-N 386.517 4.051 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@@H]3CCCC[C@@H]3OCCC(C)C)o2)cc1 89642609 ZVLWFISHMFBSLL-UXHICEINSA-N 399.535 4.468 0 40 GIAB Cc1nn(C)c(C)c1[C@H]1SCC(O)=Nc2c1c(C)nn2Cc1ccccc1 95476654 JZSIGVBSFSIEAX-LJQANCHMSA-N 381.505 4.014 0 40 GIAB CC1(C)CCC(Br)=C(CN2CCN(C(=O)OC(C)(C)C)CC2)C1 95726802 RTIZUSLYTHVTQK-UHFFFAOYSA-N 387.362 4.398 0 40 GIAB COc1ccc(CC(=O)N2[C@@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)cc1OC 100166263 ACGHQFBPHMDGCT-WOJBJXKFSA-N 383.463 4.323 0 40 GIAB CCn1c(=O)n(CCC(=O)N[C@@H](C)c2ccc3ccccc3c2)c2ccccc21 105282465 WSRFVVMUGBXFHZ-KRWDZBQOSA-N 387.483 4.244 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1ccc2c(c1)OCCO2 222645178 YDSUCTWMVYOIAB-SFHVURJKSA-N 381.472 4.117 0 40 GIAB CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 224740620 MYOBMAMSJVBIPI-UHFFFAOYSA-N 398.322 4.452 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225092351 JXWOAPPWYJMMGY-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225092605 FAHICYPFDWUHHR-UXHICEINSA-N 380.532 4.178 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 225435991 QFCAARZIJOYQDV-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCC2)n1 226007100 VGBKXONDXICQQE-UHFFFAOYSA-N 387.475 4.105 0 40 GIAB CN(C)c1nc([C@H]2CCCCN2C(=O)c2cc(F)cc(F)c2)cn2cccc12 257225800 FHWJGCUUSIRHAS-GOSISDBHSA-N 384.430 4.046 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3c[nH]nc3C)C2)n1 257279757 OIBCWLGFMYEVOQ-KRWDZBQOSA-N 378.451 4.247 0 40 GIAB Cc1cccc(CN2CCC[C@H](c3nc4ccc(N5CCCC5)cn4n3)C2)c1 306134198 NFOUMMKKZDPRMK-FQEVSTJZSA-N 375.520 4.018 0 40 GIAB Cc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 408704397 MXLNWZFDTICGMU-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408708775 SNJBHBPGTOMDKX-OAHLLOKOSA-N 391.298 4.225 0 40 GIAB O=C(c1csc(-c2cccs2)n1)N1CCC2(CC1)C(F)(F)C2(F)F 650351200 WPDLQOQLYDPYSZ-UHFFFAOYSA-N 376.400 4.378 0 40 GIAB COC(=O)c1nc(=NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)cc[nH]1 1164015692 LPLDEHPGDQPOPY-UHFFFAOYSA-N 397.862 4.360 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)cc1 1615117451 BSUDVZHZXKAHFE-HSZRJFAPSA-N 382.479 4.498 0 40 GIAB CN(CC1CCN(c2nc(C3CC3)ns2)CC1)c1cc(C(F)(F)F)ccn1 1888854170 CQMFZNLMZNSFAQ-UHFFFAOYSA-N 397.470 4.182 0 40 GIAB C[C@H](NC(=O)CSc1ccc2c(c1)CCC2)c1ccc(-n2ccnc2)cc1 8013627 UFBDTKSQTFZJQE-INIZCTEOSA-N 377.513 4.331 0 40 GIAB COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Cc1ccccc1 1324383 MWFQAWHBNCZMRA-UHFFFAOYSA-N 396.468 4.199 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccco1 1364381 FUCMLPCYNJTDJP-UHFFFAOYSA-N 376.869 4.332 0 40 GIAB COc1ccc(C2=NN3[C@H](c4cccnc4)Oc4ccc(OC)cc4[C@H]3C2)cc1 1424256 GFIVKVYPDCTGDY-GGAORHGYSA-N 387.439 4.341 0 40 GIAB CCc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1 102047774 CSBMUKQAARJLML-KRWDZBQOSA-N 382.265 4.054 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1ccc2[nH]c3c(c2c1)CCCC3 32860003 BEGGQIPNVLEINS-UHFFFAOYSA-N 384.483 4.222 0 40 GIAB CCOc1ccc(-c2nnc(N(CCOC)C(=O)c3ccccc3C)s2)cc1 4982641 FRXZQLYONLFCLH-UHFFFAOYSA-N 397.500 4.205 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6153275 GHXJVXABSOGKPB-UHFFFAOYSA-N 390.826 4.317 0 40 GIAB Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)s2)c(C)c1 6679699 LMRQJSLJSOYLLI-UHFFFAOYSA-N 392.546 4.019 0 40 GIAB COc1cc(CNC2CCCCCCC2)ccc1OCC(=O)NC(C)(C)C 6882431 OZHWDEBLDKFKNB-UHFFFAOYSA-N 376.541 4.191 0 40 GIAB O=S(=O)(NC[C@H](NC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1 59121218 QUHNGUBOKUKNFI-FQEVSTJZSA-N 392.952 4.282 0 40 GIAB CN(C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)[C@H]1CCc2ccccc21 32908504 OQVLWWHWSBIJIR-FUHWJXTLSA-N 386.904 4.289 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)cc1 8287578 KBPHUQIXFNXDEH-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1 8959327 GWBDHRQQMSJLKY-UHFFFAOYSA-N 382.460 4.108 0 40 GIAB COc1ccc(C(=O)N[C@H](Nc2ccccc2Cl)C(=O)c2ccccc2)cc1 631805 YHWCYLZWSPIGCK-NRFANRHFSA-N 394.858 4.400 0 40 GIAB O=C1C[C@@H](C(=O)Nc2cccc(/C=C/c3ccccn3)c2)c2ccc(F)cc2N1 12109090 ZUZRMPZGTHSDTR-FHVRUZERSA-N 387.414 4.456 0 40 GIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2OC)c1 100425865 AJBGLZVZKVIXCU-SFTDATJTSA-N 394.515 4.019 0 40 GIAB O=C(c1cnc2ccccc2n1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 42730368 KQLCVEQMLULLIQ-UHFFFAOYSA-N 392.846 4.444 0 40 GIAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2cccc(OC(C)C)c2)cc1 100763716 KCTBQQXIRGFLJW-NHCUHLMSSA-N 381.516 4.497 0 40 GIAB NC(=O)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)c1 25576742 NMAOZIHLHNQITM-HOTGVXAUSA-N 379.485 4.308 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccncc3)CC2)oc2ccc(Cl)cc12 57166780 APLISXBFMXMZAL-UHFFFAOYSA-N 383.879 4.184 0 40 GIAB COC(=O)c1cc2cc(NC(=O)COc3ccccc3Cl)ccc2s1 20022773 GQSDEDOVHNFDNE-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB CCOC(=O)C(C(=O)OCC)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 2049123 FDXKWONVLLHXRJ-SFHVURJKSA-N 375.852 4.236 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC(C)C)c(OC)c1 20111701 OIBVXSMRTDOFLQ-SFHVURJKSA-N 375.440 4.095 0 40 GIAB Cc1ccc(F)cc1NCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O 2120283 WPDPDIWAZZZHLG-ZDLGFXPLSA-N 385.464 4.306 0 40 GIAB CC(C)(C)c1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)N2CCCC2)cc1 28288697 JFGKSBFSAAPUIZ-JOCHJYFZSA-N 398.522 4.455 0 40 GIAB O=C(O)[C@H]1CC(F)(F)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 2383867 KCCWEROYFWUHQL-GOSISDBHSA-N 387.382 4.120 0 40 GIAB O=C(N[C@@H](C(=O)O)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 2379450 UUEGPRZUDVECNF-OAQYLSRUSA-N 391.398 4.490 0 40 GIAB C[C@@H](NC(=O)CCCNC(=O)c1ccsc1)c1ccc(Cl)cc1Cl 45396128 UAGJCHICVVVYAV-LLVKDONJSA-N 385.316 4.442 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)NC(C)C)nc2-c2ccc(C)cc2)cc1 3312485 FPTBDJOEMHDSOA-UHFFFAOYSA-N 392.528 4.439 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(Cl)cc(Cl)c1 3347335 GTJHCQFTOCKPOA-UHFFFAOYSA-N 391.176 4.121 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)Cc3c(C)nn(C)c3C)n2)cc1 11204482 YKCMAJURGKBPRM-UHFFFAOYSA-N 384.505 4.130 0 40 GIAB O=C(Cc1ccc(F)c(Br)c1)OCC(=O)c1ccc2c(c1)CCC2 62471563 JSQZUUOZQIWNKG-UHFFFAOYSA-N 391.236 4.046 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)Cc1ccc(Cl)c(Cl)c1 3415345 GQSJUDJZKJYEQJ-UHFFFAOYSA-N 397.327 4.355 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)NCc3ccccc3CN(C)C)cc12 12925643 KOJWJUFQYZYGLC-UHFFFAOYSA-N 384.549 4.054 0 40 GIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cccs1 4337817 LVFQDQKLQYIAEG-LJQANCHMSA-N 396.512 4.050 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)cc1OC 6282476 VJCDAIZLSMBKAD-CQSZACIVSA-N 383.835 4.221 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2sc(-c3ccsc3)nc2C)no1 65575160 HLONKYWMZIHXSV-UHFFFAOYSA-N 376.507 4.181 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1N1CCOCC1 14125703 BQFRTLQSBWEJCY-UHFFFAOYSA-N 398.812 4.377 0 40 GIAB CC(C)Cc1ccc([C@H](C)NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc1 14244954 OFAHQYFLRKTXGO-KRWDZBQOSA-N 392.499 4.025 0 40 GIAB C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(-n2cncn2)cc1 6540964 XDBIQMWEBYOOHR-MRXNPFEDSA-N 396.450 4.382 0 40 GIAB C[C@H](NC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O)c1cccs1 8734180 SLGWSIWCPBPPAR-ZDUSSCGKSA-N 395.509 4.064 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)CC(C)C)c2ncnn21 4816907 CTMBZWXJWFAMPX-PMACEKPBSA-N 390.487 4.400 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)o1 5856891 KTRVEXRJQDINPH-UHFFFAOYSA-N 385.489 4.452 0 40 GIAB Cc1sc2nc(CS[C@@H](C)C(=O)NC3CCCCCC3)[nH]c(=O)c2c1C 4938814 VEAJNEBUXXNDEO-ZDUSSCGKSA-N 393.578 4.062 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccccc1Cl 7207458 LEPZRTCJJXCGQK-LBPRGKRZSA-N 388.880 4.049 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc3c(c2)OCCO3)on1 8830953 FMHZHXFCAVEORU-UHFFFAOYSA-N 390.317 4.384 0 40 GIAB CN1CCN(C(=S)c2ccccc2OCc2ccc(Cl)c(Cl)c2)CC1 408577869 VCNZJYRVJANLII-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1cccc(F)c1 71327906 OZVXOMVLCJGAQH-UHFFFAOYSA-N 393.462 4.002 0 40 GIAB O=C(Nc1cc(-n2cccc2)ccc1F)[C@H](c1ccccc1)N1CCCCC1=O 78908669 DKHVWUWFPNGDTE-QFIPXVFZSA-N 391.446 4.309 0 40 GIAB Cc1sc(NC(=O)c2ccccc2F)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796617 KIBBVMPWXKYSTI-JTQLQIEISA-N 397.431 4.229 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)Nc1cccnc1S2 96232090 OCXWCLDRZSTIGU-UHFFFAOYSA-N 377.425 4.059 0 40 GIAB CCN(Cc1nonc1C)C(=O)c1ccc(COc2ccc(F)cc2Cl)o1 28234763 GMKSBQLMNJHYRV-UHFFFAOYSA-N 393.802 4.005 0 40 GIAB CN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(C(N)=O)cc1 83868045 XOWXXNLYYKBYHS-UHFFFAOYSA-N 387.464 4.339 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)cc1C 9646303 JUJCNFLVRHWAQY-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB CC[C@@H](C[C@H](C)CO)NC(=O)c1ccccc1OCc1ccccc1Cl 95426721 RLUQYCMHJDJKRU-RDJZCZTQSA-N 375.896 4.446 0 40 GIAB COCC[C@@H](NC(=O)c1cc(Br)cn1C(C)C)c1ccc(C)o1 95465863 UFUHHTQAXNBUNV-CQSZACIVSA-N 383.286 4.241 0 40 GIAB C[C@H](SCc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408565574 LLRFCOAAHOFQLL-BNCSFYMNSA-N 380.557 4.166 0 40 GIAB Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1 35310697 GQPCIENSCXZBRC-UHFFFAOYSA-N 393.512 4.111 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)/C=C/c2ccccc2OC(F)(F)F)c1 36394612 FXABMOMWTZGJDL-NHAQELONSA-N 392.377 4.434 0 40 GIAB CCOC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)c2ccccc2[nH]c1=O 72325784 CHIBUXRLZZSEMG-INIZCTEOSA-N 383.469 4.041 0 40 GIAB biogenic Oc1nc(-c2ccncc2)nc2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2 72339807 KUNXAWOEXSVAAK-UHFFFAOYSA-N 387.270 4.109 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219333244 PLLWCOHOLKTEBA-IBGZPJMESA-N 379.460 4.136 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1ccccc1Cl)CC(C)(C)O2 218850604 WSSUCVOZDAKGAA-INIZCTEOSA-N 375.852 4.146 0 40 GIAB Cc1cccc(-c2nc3c4ccccc4n(Cc4cccc(F)c4)c(=O)n3n2)c1 64977839 LDMAHDUJIPDLGX-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCCN1CCCc2ccccc21 219374159 DODWENUQNSEZJG-JOCHJYFZSA-N 380.532 4.420 0 40 GIAB Cc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cs1 40161902 BHDSPIIOYWOZJU-MRXNPFEDSA-N 390.509 4.320 0 40 GIAB O=C(NCc1ccccc1-n1ccnc1)c1cccc(OCc2ccccc2)c1 44904039 XISGSWAAGYKHLE-UHFFFAOYSA-N 383.451 4.381 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1 223835374 QVVSKHFWJVGOLR-UHFFFAOYSA-N 377.488 4.172 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 222413245 ZNDRYUGUYADUIX-NRFANRHFSA-N 398.572 4.419 0 40 GIAB CS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 196714531 LPHPSWIQDSUSQW-JOCHJYFZSA-N 376.481 4.446 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 224702962 TYKVGYFHWYTHAT-GOSISDBHSA-N 396.506 4.153 0 40 GIAB CCOc1c(C)cc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C 225585120 QGRGMFBWHUTJMV-UHFFFAOYSA-N 383.488 4.398 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1 225265570 CWDFYASVUKQZSU-GFCCVEGCSA-N 380.897 4.111 0 40 GIAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1 222768091 NUNPUANWYGWFJS-FQEVSTJZSA-N 380.532 4.199 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 222655368 SQBPNARTOHBGMH-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223141651 ODXSLMQYHVFYFB-ROUUACIJSA-N 384.495 4.009 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225057029 UZRRIQUOWZGWBA-PMACEKPBSA-N 380.532 4.260 0 40 GIAB Cc1occc1C(=O)N1CCC2(CC1)C[C@@H](CC(=O)NC(C)C)c1ccccc12 96052638 KDMDSVHWGXGVBY-GOSISDBHSA-N 394.515 4.164 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@@H]3C2=O)cc1 97954476 NTWYOLBMNRGCRN-VABKMULXSA-N 398.462 4.355 0 40 GIAB CC(=O)OCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 257349075 LGXCVDCRXUSHST-ZGWCHSHBSA-N 390.520 4.073 0 40 GIAB CC(=O)c1cc2c(cc1C)[C@H](C)CC(C)(C)N2C(=O)CSc1ncccn1 584906175 FBIBEVBLNMXCJI-CQSZACIVSA-N 383.517 4.399 0 40 GIAB CC(=O)N(C)c1cccc(NC(=O)N2CCC[C@H](c3ccc(F)c(F)c3)C2)c1 626417619 ANCZFQLXUZECTB-INIZCTEOSA-N 387.430 4.359 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1c(-c2ccccc2)nc(C)c(Cl)c1=O 90610153 LUARSFQKZNNGOT-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB CCn1c(CN2C[C@@H](c3ccccc3C)C[C@@H]2C)nc2cc(C(=O)O)ccc21 652422187 RNPPGMVNVCTEFO-WMZOPIPTSA-N 377.488 4.441 0 40 GIAB CN1CCC[C@@H](COC(=O)C2=COCCC2)[C@@H]1c1ccc(C(F)(F)F)cc1 78989030 PHDMIIJYZMKZBC-YJBOKZPZSA-N 383.410 4.326 0 40 GIAB CC(C)(C)c1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccccc2O3)cc1 12293558 LPIHUACXSTZTJA-FGZHOGPDSA-N 395.543 4.368 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)CC1 12912549 LVPJXAGTNAWZMV-INIZCTEOSA-N 394.968 4.278 0 40 GIAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c1 16043232 PCHQBDVPZMJVCC-ODGPQVTHSA-N 395.499 4.212 0 40 GIAB biogenic CC(C)CC(=O)N1CCC[C@](Cc2ccc(-c3ccccc3)cc2)(C(N)=O)C1 19446293 WIOBVGLEIQBIFW-XMMPIXPASA-N 378.516 4.036 0 40 GIAB Cc1nc(-c2ccc(CC(=O)Nc3ccc4c(c3)OCCCO4)cc2)cs1 32816111 KZMMQYTVPKRPQF-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB O=C(CCc1ccc(F)c(Cl)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1 238813877 AZBCHNMYJHULBR-LJQANCHMSA-N 386.898 4.071 0 40 GIAB CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1 2723129 CVGLCBPFQTWLGU-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2ccccc2Cl)c(OC)c1 4120263 BELKBYJFQNAZLQ-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccc(F)c(F)c3F)c2=O)c1 5270124 ZHWJFQNTJIYDPX-UHFFFAOYSA-N 386.373 4.183 0 40 GIAB O=C(NCCOc1ccc(-c2cccs2)nn1)c1cccc2ccccc12 9853325 GAHQDSYYGLVTET-UHFFFAOYSA-N 375.453 4.167 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc(F)cc1 11834952 QISUDFJTKCRODS-UHFFFAOYSA-N 375.450 4.167 0 40 GIAB O=C(Cc1csc(SCC(=O)c2cccs2)n1)NCc1ccccc1 12444125 OBZRUWUYZLEDTQ-UHFFFAOYSA-N 388.539 4.039 0 40 GIAB COCCn1c(SC/C=C/c2ccccc2)nc2c([nH]c3ccccc32)c1=O 16942749 JOSFFHPQVVMIPX-JXMROGBWSA-N 391.496 4.330 0 40 GIAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCC(C)CC3)c(O)n2n1 22626176 OORBXZYZRSVUMW-OAHLLOKOSA-N 376.913 4.280 0 40 GIAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)NCc1cccnc1 23136560 XGMGMFTZNOIYPT-UHFFFAOYSA-N 392.406 4.159 0 40 GIAB Cc1ccc2c([C@@H](O)CN3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1 20057330 UUHTWGVGWOAKIR-QHCPKHFHSA-N 377.532 4.257 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNCc2cc(Br)ccc2F)cc1 40086362 LGSPTYYXJFWAKT-UHFFFAOYSA-N 393.300 4.358 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)c(C)s1 40074282 VOHWCTXLIFDJCR-SCLBCKFNSA-N 376.497 4.136 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)c1 32094701 MVFRUOMODLTKIO-KRWDZBQOSA-N 394.406 4.178 0 40 GIAB COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC)ccc3c2=O)cc1 721033 YNEGMTPLQOBORN-UHFFFAOYSA-N 394.301 4.399 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCC[C@@H]4C)c23)C1 933059 OFDXPUOUARLYMU-STQMWFEESA-N 375.563 4.309 0 40 GIAB CCN(CC)CCn1c2ccccc2n2cc(-c3ccc4c(c3)OCO4)nc12 1260931 UVSGQLOFTIDYKD-UHFFFAOYSA-N 376.460 4.027 0 40 GIAB Cc1ccc2cc(CN(C(=O)C3CCC3)C3CCCCC3)c3nnnn3c2c1C 1367387 SEZXTOZTEQOLGB-UHFFFAOYSA-N 391.519 4.356 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)Cc3ccc(Br)cc3)nc2C1 2735014 CAQIFKCAYOVAJX-UHFFFAOYSA-N 393.306 4.242 0 40 GIAB CCCCNC(=O)CSc1nc(NCc2ccccc2)c2ccccc2n1 2932995 SPWJTKZJUASKFF-UHFFFAOYSA-N 380.517 4.250 0 40 GIAB CCCN(CC1CC1)C(=S)NC(=O)c1cc(Br)ccc1Cl 3257047 RGYPXMAZPKXGST-UHFFFAOYSA-N 389.746 4.239 0 40 GIAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 3334640 UUSSBLZGUBPATE-UHFFFAOYSA-N 375.424 4.066 0 40 GIAB CCOc1ccc(C(C)=O)cc1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3605343 PSTMXCQINIJATI-UHFFFAOYSA-N 392.238 4.391 0 40 GIAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4)ccc(=O)n2C3)cc1 4258815 MVMYLJBOPMRACS-PZJWPPBQSA-N 386.495 4.143 0 40 GIAB biogenic,in-vitro CC(C)Oc1ccc(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1 4505500 BNENRNLXXOPKFA-UHFFFAOYSA-N 379.456 4.114 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1 4549362 QUXPIZXQGIWLBP-UHFFFAOYSA-N 393.439 4.264 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)Nc2nccs2)cc1 4599401 IMAMPJSISBDSEE-UHFFFAOYSA-N 387.848 4.066 0 40 GIAB CC1CCC(C(=O)N[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2)C(C)C)CC1 4619333 ZLXWFTGVWPGXEX-GSQSYGFSSA-N 393.911 4.033 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816731 JWPGWZMHLYBKIN-PMACEKPBSA-N 376.460 4.010 0 40 GIAB COc1cc(NC(=O)COc2cccc(C)c2C)ccc1NC(=O)c1ccco1 5008320 PWGBJHBJIZFZJK-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB CCc1ccc(-c2csc(NC(=O)CCn3c(=O)oc4ccccc43)n2)cc1 5243820 OVYIBNKIPATALR-UHFFFAOYSA-N 393.468 4.309 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)c1 5294504 NDBOTWCRQSHVSG-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 6342863 MWHWYNMUKBNVHP-UHFFFAOYSA-N 376.384 4.185 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc2ccccc2n1 6984481 LLAQYNWEPQFFSH-AWEZNQCLSA-N 377.469 4.091 0 40 GIAB O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 7007518 FYTBEYHZCBIRIG-CQSZACIVSA-N 399.903 4.441 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)o1 7610217 BTNDVRNHOJNBON-UHFFFAOYSA-N 393.827 4.269 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)NCc2ccccc2CN(CC)CC)c1 7946847 SWIUZWKATGVCQH-UHFFFAOYSA-N 383.492 4.027 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCc2cscn2)cc1 8133225 QFUOIVYLFRCEFF-UHFFFAOYSA-N 377.469 4.176 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)NC2CCCCCC2)cc1 8186230 SSBSGXQZCDXGAP-UHFFFAOYSA-N 396.487 4.165 0 40 GIAB CCc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1 8338621 NSUBVBBSRFIKEW-NRFANRHFSA-N 391.467 4.246 0 40 GIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 8413467 OWRZTLQCYFTGEC-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 8434371 ZAOWNMUBCBAZFY-RTBURBONSA-N 376.456 4.181 0 40 GIAB COc1ccc([C@@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1 8613320 VMKINPWEXWCFBE-HSZRJFAPSA-N 396.531 4.034 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1 8901289 BCTSPPGTARUYIQ-SFHVURJKSA-N 398.981 4.297 0 40 GIAB Cc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4c(ccc5ccccc45)N(C)C3)C2=O)cc1 9087846 YYVWHDIPDIVTJK-DEOSSOPVSA-N 399.450 4.250 0 40 GIAB Cc1ccnc(SCC(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)n1 9929530 GTZQLOPOUWOJPW-UHFFFAOYSA-N 376.913 4.160 0 40 GIAB Cc1nc(SCC(=O)N2c3ccccc3CC[C@@H]2C)n(C[C@@H]2CCCO2)c1C 10380755 ODHGOMPTRCHSJR-KXBFYZLASA-N 399.560 4.139 0 40 GIAB Cc1ccc(OCCCn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1 11667230 ZLMVHEIDGHEOKN-UHFFFAOYSA-N 389.455 4.337 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)C1 12220016 KIKKWPHQUKBFOH-CYBMUJFWSA-N 396.457 4.408 0 40 GIAB CC(C)(C)c1ccc(C(=O)COC(=O)Cc2csc(-c3ccccn3)n2)cc1 12854940 FTGBETYBJZOXCV-UHFFFAOYSA-N 394.496 4.471 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 12928227 SBPYGDNZKVRQQG-QGZVFWFLSA-N 386.498 4.025 0 40 GIAB O=C([C@@H](N[C@@H](c1ccccc1)c1cccs1)c1ccccc1)N1CCOCC1 14141756 UFQPPOOHNTXODH-VXKWHMMOSA-N 392.524 4.027 0 40 GIAB CCCCc1ccc(-c2csc(NC(=O)c3nc4nccc(C)n4n3)n2)cc1 14576423 KIZJQYSINQYWEK-UHFFFAOYSA-N 392.488 4.151 0 40 GIAB CCc1ccc(OCC(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1 14673414 MVMNIDMGUXOMKT-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1 14849616 YQRODGZQIRFIAZ-UHFFFAOYSA-N 377.409 4.150 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccccc2Cl)c1 15827791 QUFZPBRDAAIDQU-QGZVFWFLSA-N 375.852 4.100 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)c1ccccc1 19017512 MSXIKKZXFXNFOF-ZRBLBEILSA-N 394.490 4.225 0 40 GIAB O=C(NCCCC(=O)N(Cc1ccccc1F)C1CC1)c1ccc(Cl)cc1 19296128 AQXZNLHVIOAQOG-UHFFFAOYSA-N 388.870 4.180 0 40 GIAB COc1ccccc1-c1ccc(CN2CCC(N3C[C@H](C)O[C@@H](C)C3)CC2)cc1 19497386 VCPMNXIKEUVYHL-PMACEKPBSA-N 394.559 4.436 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC)C1 19501191 VAQJVLQUDJSWEC-XMMPIXPASA-N 378.516 4.051 0 40 GIAB COc1ccccc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1C 19817106 MJKVSQJRDGYXTE-UHFFFAOYSA-N 393.834 4.014 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)OCC(=O)c1cccc2ccccc12 22016174 KDFUDMFQIBNZAM-UHFFFAOYSA-N 392.436 4.310 0 40 GIAB Cc1ccc(N2C[C@@](O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCCC3)cc1 22408152 ZYGWCQFJNOEFPQ-JOCHJYFZSA-N 387.450 4.247 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1cc(C2CC2)nc2ccccc12 28794416 WTLNOQBBWXKEIA-UHFFFAOYSA-N 382.467 4.287 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1 29475915 SGXFWGOTPHKTNO-PKTZIBPZSA-N 390.483 4.323 0 40 GIAB COc1ccc(OCCCC(=O)NCc2ccccc2CN2CCCCC2)cc1 30552244 OAIJZLCRDKHZBY-UHFFFAOYSA-N 396.531 4.157 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(N4CCOCC4)cc3)s2)o1 31213214 HCHYXILDGPQRDP-UHFFFAOYSA-N 383.473 4.109 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(F)ccc1Br)c1ccsc1 31985977 DQYOGPPJDIBODC-MRXNPFEDSA-N 399.329 4.463 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)n1 32578803 VYMYICFURCJXCJ-CQSZACIVSA-N 383.423 4.255 0 40 GIAB Cc1n[nH]c(-c2ccccc2NC(=O)Cc2sc(C)nc2-c2cccs2)n1 32932461 PYPSMBXACLPPEE-UHFFFAOYSA-N 395.513 4.455 0 40 GIAB O=C([C@@H](Sc1nc(Cc2cccs2)n[nH]1)c1ccccc1)N1CCCCC1 39547610 KAZRUPBWAKOFOM-SFHVURJKSA-N 398.557 4.303 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N1c2ccccc2C[C@H]1C 39572156 BFXPODVGSGIXCC-CHWSQXEVSA-N 382.464 4.069 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1)Nc1cc(C2CC2)nn1-c1ccccc1 40057220 CXEMFQWOHPOKSZ-UHFFFAOYSA-N 395.846 4.199 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N[C@H]1CCOc2ccccc21 40119772 DZJZWSFTUAZMOF-FQEVSTJZSA-N 395.890 4.325 0 40 GIAB Fc1ccc(CN(CCCn2ccnc2)Cc2ccc(-n3cccn3)cc2)cc1 43277689 GDWSFMSZSSNJHU-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB COc1ccc([C@@H](C)NC(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1F 43995010 HGQOMPHMMAVWLG-SNVBAGLBSA-N 384.354 4.327 0 40 GIAB COc1ccc(OC)c(CNC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)c1 44839215 CZYDRGSMKBHYCQ-UHFFFAOYSA-N 387.439 4.177 0 40 GIAB CCN(CC)C(=O)COc1ccccc1-c1nc(-c2ccccc2Cl)no1 46012334 CCKNQWFEACOHHL-UHFFFAOYSA-N 385.851 4.304 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 47156144 NXLVSKDAMCHXAD-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C1CCCN1c1cc(C(=O)N2CCCc3c(F)cc(F)cc32)ccc1Cl 48276226 ZWRQVXFRJDKGCD-UHFFFAOYSA-N 390.817 4.338 0 40 GIAB COc1ccc2sc(OC3CCN(C(=O)/C=C/c4ccccc4)CC3)nc2c1 49433055 BVFATJYBSMAUHY-JXMROGBWSA-N 394.496 4.388 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@@H]2CCCC[C@H]21 58158840 UUVWLXQQNDRRTH-IFMALSPDSA-N 380.488 4.483 0 40 GIAB CCOC(=O)N[C@H]1CCCN(C(=O)c2cc3sc4ccccc4c3s2)C1 58406669 GQNOKQBPQXJIDO-LBPRGKRZSA-N 388.514 4.467 0 40 GIAB Cc1ccccc1-c1cc(C(=O)NCC(F)(F)F)c2cnn(C(C)C)c2n1 58511008 LLFVZFVNNHNDQI-UHFFFAOYSA-N 376.382 4.280 0 40 GIAB FC(F)(Cl)c1nnc2sc(-c3cc(-c4cccc(Cl)c4)n[nH]3)nn12 61719986 MUBJAXVSRJBJOO-UHFFFAOYSA-N 387.202 4.184 0 40 GIAB Cc1cccnc1NC(=O)[C@H]1CCCN(Cc2sccc2Br)C1 72308202 TZIHFAKMBLWSMZ-ZDUSSCGKSA-N 394.338 4.065 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72358823 BLLKKAYVCXBCIP-GOSISDBHSA-N 392.890 4.141 0 40 GIAB CN(C(=O)c1ccc(NC(=O)c2ccccn2)cc1)c1nc2ccccc2s1 83869840 YVAPVGYCYMXOKF-UHFFFAOYSA-N 388.452 4.220 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(CCC(=O)NC[C@@H]2CCCN(Cc3cccs3)C2)o1 84688916 VDWLYYQKNNUWEP-UWVAXJGDSA-N 386.561 4.426 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1O 102579331 XJBQSKMAQBQZIW-VFNWGFHPSA-N 388.427 4.058 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C 222712169 VZNDUBXLMJZRCD-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224310057 XHVXTUKYZOCISK-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)c(I)c1 225029811 ZHYVINSCCKXFBG-ZDUSSCGKSA-N 379.241 4.133 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)C(C)C)c2)cc1 225215560 HDZQSKXIZZRGJP-CQSZACIVSA-N 394.924 4.224 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cncc(-c3cccs3)c2)cc1OC 225665767 XASTYETVAWBXSE-SOFGYWHQSA-N 380.469 4.157 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3cccc(Cl)c3)n2)cc1 225829814 AQYIQKLQFIPWDN-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1 226323039 AAPSAJPTSPUWFG-VAWYXSNFSA-N 376.437 4.064 0 40 GIAB CN(C)c1cccc(CC[C@@H]2CCCCN2C(=O)c2nccc3ccccc23)n1 257200193 ACJAUOVDBWOSRM-FQEVSTJZSA-N 388.515 4.323 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1ccc(C)cc1 408556685 JBZAGUDDQFXEBB-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 408624886 DEHFRXVSTSZUKN-UHFFFAOYSA-N 389.908 4.451 0 40 GIAB O=C(N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)c1cncnc1C1CC1 568720067 MHKWGOYKMQMSJO-PBHICJAKSA-N 375.394 4.439 0 40 GIAB O=C(N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)c1cncnc1C1CC1 568720069 MHKWGOYKMQMSJO-WMLDXEAASA-N 375.394 4.439 0 40 GIAB COc1c(C)cc(CN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)cc1C 583621767 KXJLAXCFKCCBJS-IBGZPJMESA-N 385.508 4.316 0 40 GIAB O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CO)C2 663853162 BFTIMARIVVZFIS-MQYXYMALSA-N 398.934 4.426 0 40 GIAB CCCc1cc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)n(C)n1 1615161149 VUZOEMFZBBBCIF-UZLBHIALSA-N 398.526 4.031 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)cc1)c1ccc(C(F)(F)F)nc1 1888975884 VTECKGGCBYXNSY-HNNXBMFYSA-N 392.402 4.292 0 40 GIAB O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 1889139453 WJNAGAJVWLGZSK-UHFFFAOYSA-N 399.672 4.022 0 40 GIAB CCCc1cc(-c2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)n(C)n1 632697 QZAFCTULOVBIPZ-UHFFFAOYSA-N 392.410 4.225 0 40 GIAB O=C(O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865749 KTHZXXAWCVRFKJ-FSPLSTOPSA-N 396.188 4.066 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1 1364405 GJGPEZBMBCFTMG-UHFFFAOYSA-N 376.869 4.332 0 40 GIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1 1366022 FWQLVYACSVEWAJ-QGZVFWFLSA-N 394.393 4.365 0 40 GIAB CCCCOc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 1837535 PBFAJJYQIYBLKI-UHFFFAOYSA-N 395.528 4.438 0 40 GIAB COc1c2c(cc3c1[C@@H](C[C@H](O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 2087335 OVAVSXLWDUCRCT-UXHICEINSA-N 397.515 4.275 0 40 GIAB biogenic CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3)C(=S)N21 2140131 MVQQRGBWMFATAM-UYAOXDASSA-N 375.497 4.423 0 40 GIAB biogenic Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc3c(c2)OCCO3)cc1 2619573 AXVMQAZHPAUTPO-UHFFFAOYSA-N 380.469 4.379 0 40 GIAB COc1cccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1OC 2726722 YAJCBXDGCULFIO-CWSBKQHBSA-N 392.499 4.039 0 40 GIAB biogenic CNc1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 3442463 MVWCWHFYQVOBFV-UHFFFAOYSA-N 393.516 4.057 0 40 GIAB COc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3444867 AIEXTYAQOIGBEB-UHFFFAOYSA-N 379.387 4.083 0 40 GIAB O=C(COC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCCO2 3448787 DMFPMKOPRYJQPH-UHFFFAOYSA-N 388.828 4.366 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C 3482231 AXCCSYUEMSUIOP-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCCC[C@@H]1c1cccnc1 3999741 WAGAWUSGBJADSG-VEGGFIAOSA-N 385.920 4.377 0 40 GIAB biogenic COc1ccc(Cl)cc1C(=O)N1CCN=C1SCc1cccc(F)c1 4119883 GUNYGNHYUBAAHK-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(C(F)(F)F)c1 4348434 WVIBNWYLVGFPFE-UHFFFAOYSA-N 380.347 4.339 0 40 GIAB COc1ccc2[nH]cc(CCNS(=O)(=O)c3cc(Cl)ccc3Cl)c2c1 4487673 XAQDXWVNBLTSMO-UHFFFAOYSA-N 399.299 4.004 0 40 GIAB O=C1N/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)N1Cc1ccc(F)cc1 4702369 OMHSLXYIIRMVDU-WOJGMQOQSA-N 380.350 4.318 0 40 GIAB CCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C)cc3)cc12 4735828 ATRPJDYGSWHLBP-UHFFFAOYSA-N 387.457 4.336 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 5001803 JNGXYMBQIPGSMZ-IBGZPJMESA-N 375.472 4.252 0 40 GIAB O=C(O)[C@H](Cc1ccccc1)n1c[n+]([O-])c(-c2ccccc2)c1-c1ccccc1 5031230 VEZWFULGMGFIKX-NRFANRHFSA-N 384.435 4.324 0 40 GIAB O=c1c2cccnc2nc(SCc2ccccc2F)n1Cc1ccccc1 5054968 MVYNGYQXNAFQKJ-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1 5072146 IQHFWWIJGPSTKU-QFIPXVFZSA-N 396.450 4.494 0 40 GIAB O=C(NC1CCCCC1)N(Cc1nnc2n1CCCCC2)c1cccc(F)c1 5223402 WNYYBMPMLGSKQV-UHFFFAOYSA-N 385.487 4.193 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccnn1Cc1ccccc1 5256250 MEXAODOGCCIOTD-UHFFFAOYSA-N 376.243 4.256 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccccc3)s2)c1C 5897261 PYOULLCKUPMUBT-UHFFFAOYSA-N 386.502 4.404 0 40 GIAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1n[nH]c2ccccc12 6370705 RRICMTIMWAZIPO-FQEVSTJZSA-N 389.386 4.239 0 40 GIAB Cc1cc(I)cnc1NC(=O)c1cccc2ccccc12 6572498 HQROVKZDNCHGMQ-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB Cc1cccc(-n2c(C)nnc2S[C@H](C(=O)N2CCCC2)c2ccccc2)c1 6980391 OEFBQFQGRQCFGI-FQEVSTJZSA-N 392.528 4.340 0 40 GIAB COc1ccc(CN(C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)C2CC2)cc1 7116242 KBLRUTRVJOJQCR-QHCPKHFHSA-N 390.483 4.150 0 40 GIAB Cc1ccc(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C 7759631 LMUMNDNMMPNRTH-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB Cc1cc(C)cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 7928828 CXRXUZUGJCHLLQ-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB CN(CC(=O)NC1CCCC1)Cc1ccc(-c2ccc(Br)cc2)o1 7988792 LRESVAJFWPQCKZ-UHFFFAOYSA-N 391.309 4.200 0 40 GIAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8369098 AUWMVPWRNXSVRG-LAUBAEHRSA-N 399.874 4.169 0 40 GIAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1 8471248 TYAMYGGNGTVDHW-VJOPYQGCSA-N 397.883 4.337 0 40 GIAB Cc1ccccc1-n1nc(C(=O)NC2CCCCC2)nc1-c1ccc(F)cc1 8476550 VHGWJPUUEAPNRA-UHFFFAOYSA-N 378.451 4.444 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2cccs2)n2ncnc2N1 8610078 QKKMMSNGSKMOEA-MRXNPFEDSA-N 385.880 4.229 0 40 GIAB C[C@H](Sc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1 8727739 SXRQLINHFLFNKF-NSHDSACASA-N 398.879 4.434 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 8917200 BYBSHTDPFKPFAM-GFCCVEGCSA-N 387.823 4.195 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccccc1F 9037022 ZAJYEALUGHACRU-UHFFFAOYSA-N 380.444 4.338 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C(=O)N3CCc4ccccc43)cs2)cc1 9317839 TZUNVNUHSNYQEQ-UHFFFAOYSA-N 378.457 4.298 0 40 GIAB CCc1oc2ccccc2c1CN(C)C(=O)c1cccc(N2CCCC2=O)c1 10022796 WUVURHNHJARZED-UHFFFAOYSA-N 376.456 4.394 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3c(F)cccc3Cl)c2)cc1 10187870 MGQDZMUOILZJNP-UHFFFAOYSA-N 398.821 4.144 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)ccc1OC 12329001 VPPNDIONRXIOFZ-RIKCKFAHSA-N 399.506 4.385 0 40 GIAB CC[C@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1C 12362790 VFGUTDBZVZHMLM-GOSISDBHSA-N 385.577 4.268 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccccc2N2CCCCC2)cc1 12555754 WHABEZOVMBYKFQ-SFHVURJKSA-N 393.531 4.339 0 40 GIAB CCN(CC)c1ccc(-c2nnc(SCc3ncc(Cl)n3C)n2C)cc1 12555998 HFWKIEPAFUACJL-UHFFFAOYSA-N 390.944 4.008 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 12623626 UYGIYADRGGJXPR-CYBMUJFWSA-N 396.796 4.028 0 40 GIAB CC[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1Br 12988084 DHAZLMALKHPRIW-CYBMUJFWSA-N 386.336 4.209 0 40 GIAB CN(CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)C(c1ccccc1)c1ccccc1 13008204 CGKOTLDFWZGEAJ-VWLOTQADSA-N 399.494 4.133 0 40 GIAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(C)cc1)S(C)(=O)=O 13713097 BMCBFUBKJUYFDA-NRFANRHFSA-N 396.512 4.332 0 40 GIAB CCCCNC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 13955530 CISRNISECQHDFL-QHCPKHFHSA-N 389.499 4.328 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C)c1 14153688 LBFQROPUZWQWHV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1cc(C(=O)c2cc3cc(Br)ccc3o2)cc(OC)c1OC 14197684 FFPWEIBQNVSLHR-UHFFFAOYSA-N 391.217 4.452 0 40 GIAB O=C1C[C@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082778 PBEKWFKVOTZLCW-CQSZACIVSA-N 383.400 4.432 0 40 GIAB COC(=O)c1cc(OCc2csc(-c3cccs3)n2)cc(C(=O)OC)c1 16657400 VUHNWJWQMBANHA-UHFFFAOYSA-N 389.454 4.024 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 17970422 QRULHYKRLXJDMG-CHWSQXEVSA-N 378.266 4.102 0 40 GIAB Cc1cc(-c2nccs2)nc(C2CCN(C(=O)c3sc(C)nc3C)CC2)n1 19118540 PAFCCBHRPKGFHH-UHFFFAOYSA-N 399.545 4.002 0 40 GIAB Cc1cccc(O[C@@H](C)c2nnc(NC(=O)CC[C@@H]3CCCO3)s2)c1C 19235684 VSJUAUVEJKLKRA-GJZGRUSLSA-N 375.494 4.193 0 40 GIAB COc1ccc2c(c1)cc(C(=O)N1CCC[C@H](c3cc4ncccc4[nH]3)C1)n2C 19289745 ZOMQBYPKVDYYFL-HNNXBMFYSA-N 388.471 4.083 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cc(COc3ccc(F)cc3)on2)cc1 19714667 FXZRXKCWMYEFMJ-OAQYLSRUSA-N 396.418 4.379 0 40 GIAB Cc1cccc(-c2nnc(CSc3nnc(COc4ccccc4)o3)o2)c1 19929081 OWZOORGIINNKEL-UHFFFAOYSA-N 380.429 4.299 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2N2CCCC2=O)c(C)n1Cc1ccco1 22008448 JTKDBLBMXFEPGJ-UHFFFAOYSA-N 377.444 4.125 0 40 GIAB COCCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2cccs2)c1 23039066 UPQOTLCLIUPHAM-UHFFFAOYSA-N 394.496 4.289 0 40 GIAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 23817547 TVPRAHKBVSFVHP-MRXNPFEDSA-N 398.532 4.036 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N1CCN(Cc2ccsc2)CC1 23865041 BVHLIUZHFNLVPD-UHFFFAOYSA-N 392.524 4.138 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1OC 27925051 AHEQATIYSXGRBS-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB CC(C)(C)c1ccc(OCCC(=O)Nc2ccnn2Cc2ccncc2)cc1 32676341 GCGYJQNKLPWKHQ-UHFFFAOYSA-N 378.476 4.032 0 40 GIAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccc(F)cc1F 32740506 FIAJZACASDTJDR-KRWDZBQOSA-N 383.416 4.233 0 40 GIAB COc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1 35311816 SOHBNCFTBILAKK-IHWFROFDSA-N 379.504 4.402 0 40 GIAB Cn1c(C(=O)O[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc2occc21 35315784 MHWAOJSUKVKXID-HXUWFJFHSA-N 380.444 4.118 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)c[nH]c12)Nc1cccc(F)c1 35527775 OOQRTKCXFVFCPU-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2occc2n1Cc1ccccc1F 36364999 LNDUZDUZCGPYEE-UHFFFAOYSA-N 378.359 4.403 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3nc(N)sc32)ccc1OCCc1ccccc1 36367112 ISZWUSUQXCSQHM-HNNXBMFYSA-N 395.484 4.479 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC 39772814 LLAOPGXEZCICLB-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB O=C1NC2(CCCCCCC2)C(=O)N1Cc1csc(Cc2ccccc2)n1 40116391 DALSQEBVOGVCSX-UHFFFAOYSA-N 383.517 4.269 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]2CCCC[C@H]21 40141232 UCGBKONXNKUVEN-SIKLNZKXSA-N 397.540 4.455 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc2ccccc2[nH]1 40146165 SJKDNRGRUKLXLO-ZBEGNZNMSA-N 387.281 4.238 0 40 GIAB COc1ccc(C(=O)N(Cc2ccsc2)Cc2ccco2)c(OC)c1OC 44225639 ANHVDIQFBYEFRI-UHFFFAOYSA-N 387.457 4.210 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@@H](C)Nc1cccc(CN2CCCC2=O)c1 45820999 XITRKNMMUFZLPI-QGZVFWFLSA-N 379.504 4.372 0 40 GIAB O=C(N[C@H](CN1CCCC1=O)c1ccccc1)c1ccc(SC(F)F)cc1 48288065 AFWDPTSHLBVIBS-QGZVFWFLSA-N 390.455 4.095 0 40 GIAB Cc1ccc(CNC(=O)c2snc(-c3ccccn3)c2NC(=O)C(C)C)cc1 49007759 JCDKFLRXANNENU-UHFFFAOYSA-N 394.500 4.038 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1nnn(-c2ccc(Br)cc2)c1C 51317445 QNVLFGVTOSDJAJ-UHFFFAOYSA-N 399.292 4.001 0 40 GIAB COc1ccc2ccccc2c1[C@H]1N(c2ccc(F)cc2)C(=O)[C@H]2CCCN21 57011179 CKCYUEFZCAIOJU-DENIHFKCSA-N 376.431 4.497 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2c(C)cccc2C)c(-c2cccc(Cl)c2)n1 57526826 PZEYBJYCANWJHW-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)C[C@@H](C)O1 58364659 MNAPDEKACQWNNM-OKILXGFUSA-N 376.403 4.281 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)N3CCC(C(=O)c4ccc(O)cc4)CC3)o2)cc1 72242349 XAPYWKAICHTQEN-INIZCTEOSA-N 391.471 4.407 0 40 GIAB Cc1ccc(Cc2cccc([C@H]3CCCN3CC(=O)Nc3nccs3)n2)cc1 72357698 OBFBGBXPXRTMOM-HXUWFJFHSA-N 392.528 4.213 0 40 GIAB C[C@@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@@H](COc2ccccc2F)C1 72390423 HFOBRZXSJFVXOR-ZWKOTPCHSA-N 395.478 4.129 0 40 GIAB CCOc1ccc(-c2nc(-c3ccc(Br)o3)n[nH]2)cc1OCC 85385250 MCRPVVVEVMXFSQ-UHFFFAOYSA-N 378.226 4.292 0 40 GIAB Clc1cnc(NCCNCc2c(C3CC3)nc3sccn23)c(Cl)c1 95428454 FJWXKHLTMRHKPQ-UHFFFAOYSA-N 382.320 4.177 0 40 GIAB Cc1cccc(OC2CCN(C(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)n1 95465432 APPAVRXUVZAAPQ-JXMROGBWSA-N 388.414 4.075 0 40 GIAB COc1ccccc1SCC(=O)Nc1c2c(nn1-c1ccccc1)CCC2 95978607 DNRDCMDUWBFCHM-UHFFFAOYSA-N 379.485 4.100 0 40 GIAB c1csc(CN2Cc3ccccc3C3(CCN(CCN4CCCC4)CC3)C2)c1 96242487 ORHMNXXQWVLLNS-UHFFFAOYSA-N 395.616 4.193 0 40 GIAB C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)O)cs1 97673745 WZRZALGUGRHPEX-GFCCVEGCSA-N 394.452 4.441 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2ccc(C(C)C)cc2)C(=O)N1 101085221 PPVFMBGQBWCNIT-PGRDOPGGSA-N 380.444 4.366 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 108897339 NCOWYKHETBVKAR-YLAKUSLOSA-N 392.565 4.164 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 121257007 BWYPUXVIENIVNZ-AWEZNQCLSA-N 394.924 4.077 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219372325 MFPGDRLHADPFAG-SFHVURJKSA-N 379.460 4.169 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)CSCc1ccccc1F)CC(C)(C)O2 222711759 XIOQOQZEUBWAAN-SFHVURJKSA-N 389.492 4.486 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 222840769 VTDNVYYKXONWTG-UXHICEINSA-N 380.492 4.392 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCC1(c2ccccc2)CCOCC1 223280283 KQTQYSAZCGOCQP-IBGZPJMESA-N 393.527 4.197 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)cc1 223335612 VIGJDRJLTVEACD-LJQANCHMSA-N 389.517 4.446 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)NCCOc2cccc(C)c2C)CC1 223948201 QCXVRYBQIYUWLL-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225092098 XZFKVEKQLLCTMF-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1C 225835464 ROZJGGMQQKOIRQ-UHFFFAOYSA-N 388.467 4.115 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@@H](C)C2)n1 225885968 FRLRGZCSUFFBSI-OAHLLOKOSA-N 385.537 4.202 0 40 GIAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC)c(Cl)c3)CO2)cc1 225916909 SBHMGSNDESBKFY-UHFFFAOYSA-N 391.851 4.048 0 40 GIAB CC(C)Oc1ccc(NC(=O)C2(C)COC(C)(C)OC2)cc1C(F)(F)F 225953622 DIJJVOIWEQHHCS-UHFFFAOYSA-N 375.387 4.220 0 40 GIAB CC(C)c1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)on1 257238604 HLUFOCFIKZLZEQ-RLEHGOAJSA-N 393.531 4.154 0 40 GIAB CC(C)C(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(=O)N(C)C)CC1 257242715 IDURZKADVNZRDA-UHFFFAOYSA-N 392.543 4.249 0 40 GIAB O=C(c1cc(Cl)cc(F)c1Cl)[C@H](Br)CBr 379806033 VREMQZPPXTWETM-ZCFIWIBFSA-N 378.850 4.474 0 40 GIAB O=[N+]([O-])/C=C/c1ccc(OCc2ccc(I)cc2)cc1 409002219 ZFFQCTYAKRZHFW-MDZDMXLPSA-N 381.169 4.118 0 40 GIAB O=S(=O)(Cc1nc(C2(c3ccccc3)CCC2)no1)c1ccc(Cl)cc1 545887365 NECXHOHWEQSTGE-UHFFFAOYSA-N 388.876 4.167 0 40 GIAB CC(C)CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)CC(C)C)C2 585107291 SMJRNQDEWFIFFU-HSZRJFAPSA-N 380.536 4.212 0 40 GIAB COC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)c1ccc(Cl)cc1 597514680 QVWBZWVNYFPNLE-KGLIPLIRSA-N 379.806 4.080 0 40 GIAB C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)c1ccc(CO)cc1 618237860 LRUOJBATFFEBDA-FQEVSTJZSA-N 393.405 4.315 0 40 GIAB CCn1ccc(C(=O)N2CCC[C@]2(C)Cc2ccc(OC(F)(F)F)cc2)n1 618239020 PHXFBAVTANAYEI-GOSISDBHSA-N 381.398 4.039 0 40 GIAB C[C@@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)c1ccc2c(c1)OCO2 663544653 OODJHJIAJZIBLJ-MRXNPFEDSA-N 392.455 4.126 0 40 GIAB O=C(NOCCOc1ccccc1)c1cc(-c2ccccc2)cc(Cl)c1O 1654855663 WGNRHLVVFAWOEM-UHFFFAOYSA-N 383.831 4.453 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)o1)c1cc(-c2ccccc2)on1 1775967062 CXQWIAXRSGSWOU-HNNXBMFYSA-N 380.425 4.127 0 40 GIAB FC(F)(F)c1cccnc1N1C[C@H]2CN(Cc3csc(C4CC4)n3)C[C@@H]2C1 1888876410 DHYYFXQAOZKVIU-ZIAGYGMSSA-N 394.466 4.003 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 917638 NUKYSFMRDBKZFN-UHFFFAOYSA-N 395.532 4.083 0 40 GIAB O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1Br 1169158 GSSXXWHTJORGCR-UHFFFAOYSA-N 392.303 4.186 0 40 GIAB Cc1ccc2cc3c(N)c(C(=O)Nc4ccc5c(c4)OCO5)sc3nc2c1 1342837 NMRFADWKXVGMRS-UHFFFAOYSA-N 377.425 4.321 0 40 GIAB CCCCOc1ccc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)cc1 2082501 ILRAZZIOCLREEF-UHFFFAOYSA-N 375.277 4.368 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)N2C(=O)[C@H](C)SC2=N1 2463304 HOAZQRJUMCYBQN-LRDDRELGSA-N 392.908 4.188 0 40 GIAB Cc1ccc(-n2nnnc2SCC(=O)c2c(C)[nH]c3ccccc23)c(C)c1 3266246 IPPBAHHZFBJXPZ-UHFFFAOYSA-N 377.473 4.044 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc2c(s1)CCC2 3346511 ULMOCUSNSQGYGX-UHFFFAOYSA-N 378.501 4.474 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCOC3=O)n2[C@H]2CCCC[C@@H]2C)cc1 3533891 ZOBNSPKFYNWIGU-RRQGHBQHSA-N 387.505 4.113 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1OC 3540705 WMBBWAADQCYULC-UHFFFAOYSA-N 390.483 4.441 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccoc1C 4560634 YDTCPXGBIXULDS-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB COc1cc(Br)cc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1ccccc1 4852909 FZUBZHRGWQPSQP-KSSFIOAISA-N 389.249 4.227 0 40 GIAB COc1ccc2sc(N(Cc3ccccn3)C(=O)Cc3ccccc3)nc2c1 5265001 GULIYNLNXGIHJW-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc(I)c1 5443521 PKNMTVPPGWNIKB-UHFFFAOYSA-N 390.224 4.344 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)cc1 5478529 KDCZDAWACQNQEC-UHFFFAOYSA-N 396.516 4.170 0 40 GIAB CCOc1cc(C(=O)N2CCc3ccccc3C2)cc(Br)c1OC 5937226 WVIMKGSMJAKUNE-UHFFFAOYSA-N 390.277 4.055 0 40 GIAB O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)OCC(F)(F)F 5943761 GNJGBXBCKMYWTD-UHFFFAOYSA-N 395.164 4.314 0 40 GIAB O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1 6225205 SJBCLNLADPWOSF-VIZOYTHASA-N 391.807 4.414 0 40 GIAB c1ccc2cc(OCc3ccc(-c4nc5c6cn[nH]c6ncn5n4)cc3)ccc2c1 6449058 QRBHLRSLLYNOIN-UHFFFAOYSA-N 392.422 4.400 0 40 GIAB CCCCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1 6810491 MKNWPHDWZINBAA-UHFFFAOYSA-N 389.959 4.238 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2c(=O)n3ccccc3nc2s1 6865103 ZKQMEJUURHTNAA-UHFFFAOYSA-N 390.251 4.468 0 40 GIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC1CC1 6972757 GMTBANMLPASORD-OAHLLOKOSA-N 395.503 4.497 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)o3)cs2)cc1 7289670 ZLQRRMINDWKKBA-UHFFFAOYSA-N 386.502 4.185 0 40 GIAB CCOCc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)ccc1OC 7521588 UOSRZBFUPTZDTK-CYBMUJFWSA-N 391.851 4.069 0 40 GIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 7778717 WXLSQRLRAZOYHO-UKRRQHHQSA-N 392.377 4.133 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Sc1nnc(NC2CC2)s1 7853781 GOQHNLBEEYMPGH-SECBINFHSA-N 398.941 4.202 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)s2)cc1 7989101 PEGLYWBYMWYBCL-QGZVFWFLSA-N 393.468 4.049 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 8217942 UJKAKKBYQDLVMQ-HZPDHXFCSA-N 396.487 4.209 0 40 GIAB CCn1nnnc1NCc1c(OCc2ccccc2F)ccc2ccccc12 8339868 HOPJQXSIIBTUBX-UHFFFAOYSA-N 377.423 4.176 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)OCc3nc4ccccc4s3)o2)cc1 8547965 RNCNGOFNTRBCAO-UHFFFAOYSA-N 379.441 4.331 0 40 GIAB CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccc1Br 9158149 LTKXHGUJFOKYQE-UHFFFAOYSA-N 399.288 4.261 0 40 GIAB O=C(CSc1ccc2ccccc2n1)Nc1ccccc1N1CCCC1=O 9659039 XRCMRRFBSATJAH-UHFFFAOYSA-N 377.469 4.092 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)CCc3c[nH]c4ccccc34)c2C(N)=O)C1 10027655 KFEKPIMJCNYYOM-GFCCVEGCSA-N 381.501 4.024 0 40 GIAB C[C@H](OC(=O)c1cc2sc3ccccc3c2s1)C(=O)Nc1ncccn1 11749436 KBDNZXDQYXLGAV-JTQLQIEISA-N 383.454 4.090 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1 12731601 KADMXQQZFHFJMT-JLHYYAGUSA-N 391.496 4.095 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O 12777031 UAFNHTIFEZLAAP-HNNXBMFYSA-N 381.501 4.153 0 40 GIAB Cc1ccc(-c2nc(Cn3cnc4sc5c(c4c3=O)CCC5)co2)c(C)c1 12850823 IWTSTTYKIUXOSL-UHFFFAOYSA-N 377.469 4.267 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)c3cnc4c(c3)c(C)nn4C)n2)c1 12861300 NVVPTOKYUFKLTN-UHFFFAOYSA-N 377.473 4.269 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1 12995575 NNEJANLMDWEQCN-UHFFFAOYSA-N 377.444 4.118 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCCc3ccco3)[C@H]2c2cccs2)cc1 14050088 GMZDUQVIJAPZAF-RXVVDRJESA-N 394.496 4.103 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCCc3ccco3)[C@@H]2c2cccs2)cc1 14050089 GMZDUQVIJAPZAF-WIYYLYMNSA-N 394.496 4.103 0 40 GIAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(C1=CCCCC1)C1CC1 14123698 CUYFHGMZCSLNNA-UHFFFAOYSA-N 392.286 4.152 0 40 GIAB Cc1nc2sc3c(c2c(-c2ccco2)c1C(=O)N1CCOCC1)CC[C@@H](C)C3 14182865 WKLWJYKQSNSPMN-CYBMUJFWSA-N 396.512 4.462 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1coc2cc3c(cc12)CCC3 14390264 CADWDOHCMLYRQV-UHFFFAOYSA-N 391.467 4.284 0 40 GIAB O=C(OCc1cc(Cl)ccc1OC(F)F)c1cc(=O)[nH]c2ccccc12 15587776 KMRJUCQABRNLCA-UHFFFAOYSA-N 379.746 4.140 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 16840694 YLHAVKLFHXIKFU-UHFFFAOYSA-N 392.361 4.227 0 40 GIAB COc1nc2cc(C)ccc2cc1CN(Cc1ccccn1)C[C@H]1CCCO1 19234262 ZOVWSZGHYUTRPT-OAQYLSRUSA-N 377.488 4.128 0 40 GIAB O=C(COc1ccc(F)cc1Br)N1CCSc2ccccc21 21331665 XGKBJVBXWLMVEB-UHFFFAOYSA-N 382.254 4.106 0 40 GIAB CCCn1c(NC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)nc2ccccc21 22284885 ZUNPIGLCAHQXKF-IBGZPJMESA-N 384.524 4.106 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccc(SC)cc2)cc(C(=O)OCC)c1 23123215 WWTGQUBWNKWRKT-UHFFFAOYSA-N 387.457 4.014 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1ccccc1C(=O)c1ccccc1 23200108 JAPBFRTZFKIMJY-UHFFFAOYSA-N 395.462 4.092 0 40 GIAB CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C1CCCCC1 25251056 WCZGMOFQGSLODG-UHFFFAOYSA-N 381.520 4.308 0 40 GIAB COc1ccccc1NC(=O)CSCC(=O)Nc1ccc(Cl)c(Cl)c1 28184028 VVUHVOULUKGFHW-UHFFFAOYSA-N 399.299 4.312 0 40 GIAB Cc1ccc(-c2nnc(CN(C)S(=O)(=O)c3ccc4ccccc4c3)o2)cc1 31606920 BTKOCRLIRCSJDN-UHFFFAOYSA-N 393.468 4.019 0 40 GIAB COc1ccc(CC(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1 32610045 WFHLLGLDFOTUOP-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(C(=O)N(C)C)cc3)ccc2c1 32718950 YOOIMPFOFHVJRR-OAHLLOKOSA-N 376.456 4.292 0 40 GIAB CCOc1ccc(-c2nc(CSCC(=O)N3CCCCC3)cs2)cc1 32779057 ZQUYMQGQMMTFEJ-UHFFFAOYSA-N 376.547 4.455 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1 32910711 WOMZOTRGEHHBPN-UZLBHIALSA-N 381.472 4.396 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35271109 RLODBYXRKBOUDU-CVEARBPZSA-N 385.895 4.018 0 40 GIAB COc1ccc(NC(=S)N2CCC(n3cnc4ccccc43)CC2)c(OC)c1 35291825 LFMURVBFSLGVGN-UHFFFAOYSA-N 396.516 4.087 0 40 GIAB COc1cccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)c1 36616851 LNWIBJLSJIORPO-UHFFFAOYSA-N 390.418 4.437 0 40 GIAB CCOc1ccc(-c2csc(-c3nnn(-c4cccc(F)c4)c3N)n2)cc1 38486789 MUOMYBCRYZQDMN-UHFFFAOYSA-N 381.436 4.178 0 40 GIAB COCCn1c(-c2nc(C(=O)Nc3nccs3)cs2)cc2ccccc21 38911572 JNPYSIPPAPDMSD-UHFFFAOYSA-N 384.486 4.120 0 40 GIAB COc1cc([C@H](C)NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC 40111846 ADJNXGNBGVBORG-ZDUSSCGKSA-N 396.443 4.167 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1 40156949 BTWWQBPLAUCRQF-QZTJIDSGSA-N 397.475 4.303 0 40 GIAB O=C(c1cc(-c2cccc3ccccc23)[nH]n1)N1CCN(Cc2ccccc2)CC1 44838751 MJJASWWFDDXIQC-UHFFFAOYSA-N 396.494 4.188 0 40 GIAB O=C(NCc1cccnc1OCC(F)(F)F)N1CCC[C@H]1c1ccccc1 45941357 SAZVKVBBAKIYAM-INIZCTEOSA-N 379.382 4.069 0 40 GIAB O=C([C@@H](c1ccccc1)N1CCO[C@H](c2ccc(Cl)cc2)C1)N1CCCC1 48249620 KVKFVCBFVPEJGQ-LEWJYISDSA-N 384.907 4.077 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c([C@@H]4CCCO4)nc3c2)c(C)c1 48302562 GCASQOIGTQKYCB-SFHVURJKSA-N 385.489 4.140 0 40 GIAB CCC[C@H](c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1 57669670 RGYKUZCFPXITLU-QGZVFWFLSA-N 390.963 4.053 0 40 GIAB C[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 58701025 STKXDUXSOCSJJS-CYBMUJFWSA-N 388.393 4.202 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)NC3CCCC3)n2)cc1 64579654 JDISEYAXGQQUQP-UHFFFAOYSA-N 377.444 4.150 0 40 GIAB CCOCCCC(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1 67347454 DSAQWIUDNXRSOD-UHFFFAOYSA-N 399.466 4.171 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@@H](c3c(C)nn(C)c3C)C(F)(F)F)cs2)o1 78968516 JZYAEVYYRGDLIT-AWEZNQCLSA-N 398.410 4.095 0 40 GIAB Cc1nn(C)c(C)c1CCN[C@@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C 89505827 ZTLMRNFGONXOHT-LPHOPBHVSA-N 392.588 4.127 0 40 GIAB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCC[C@H](C(F)(F)F)C1 89793824 RLFVSSWRASJLIF-LBPRGKRZSA-N 387.402 4.109 0 40 GIAB Cn1cc(-c2ccco2)nc1CCNC(=O)C(c1ccccc1)c1ccccc1 90606986 ZUWISRUVMBABBM-UHFFFAOYSA-N 385.467 4.171 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(Br)c(F)c1 95067947 PTHCLEUYYQQVQQ-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB Cc1ccc(CN(C)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)c(C)c1 95947837 DPPZBCJQKVEQGJ-UHFFFAOYSA-N 384.480 4.178 0 40 GIAB COc1ccccc1[C@@H](NC(=O)N1CCCC[C@H](SC)C1)c1ccccn1 95976600 IZTRFBWPMJBVAM-OXJNMPFZSA-N 385.533 4.107 0 40 GIAB Cc1nc(CN2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)sc1C 101909413 CLTMUWGARYCIQT-IRXDYDNUSA-N 378.488 4.139 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118912420 AJQRAPNIKHYNJX-FVPYJHSXSA-N 390.564 4.398 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1C 136689756 GWPJBPSXRNCCBQ-DLVCFXQMSA-N 388.467 4.257 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(C)c(C)c3)n2)cc1 219522489 GVILDUDRKFCTHK-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 223049200 VKYASIMXSPCVRD-VQTJNVASSA-N 386.565 4.090 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223591136 JFRRKBFBKZKKQW-IBGZPJMESA-N 396.531 4.051 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 223932022 DDGHUIIJUFUVBE-KRWDZBQOSA-N 388.533 4.434 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224053784 FIAALKYFLQQXJT-IBGZPJMESA-N 396.597 4.182 0 40 GIAB Cc1ccc(SCCNC(=O)c2cccc(I)c2)cc1 224960804 VAEOQWWLVXXACB-UHFFFAOYSA-N 397.281 4.122 0 40 GIAB Cc1cccc(CCCNC(=O)c2ccc(C)cc2I)c1 225026154 OKZWHTKFUBWKOD-UHFFFAOYSA-N 393.268 4.271 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)c1 257203622 AQXCCOOWTKDWIR-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257288891 PWCBBYSGJYOMAQ-QGZVFWFLSA-N 384.867 4.020 0 40 GIAB c1cncc(-c2ccc3nc([C@@H]4CCCN(Cc5ccsc5)C4)nn3c2)c1 306135096 OHQLMGUUACGELY-LJQANCHMSA-N 375.501 4.232 0 40 GIAB CCn1nc(C)c(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)c1C 408539323 VKJWYINIXJEMEN-UHFFFAOYSA-N 388.471 4.074 0 40 GIAB CC(C)CO[C@@H]1CCN(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)C1 541449188 WWCGYUVLHWQDQH-HXUWFJFHSA-N 378.476 4.304 0 40 GIAB COc1cc(=NC(=O)c2ccccc2Oc2ccc(Cl)cc2Cl)[nH]n1C 547815803 JCWZOWSEICHJEH-UHFFFAOYSA-N 392.242 4.202 0 40 GIAB C[C@H]1c2nnc(C3CCCC3)n2CCN1C(=O)c1cccn1Cc1ccccc1 673311766 PWQCJCBSYLNPKK-KRWDZBQOSA-N 389.503 4.003 0 40 GIAB CN(Cc1ccccc1)C(=O)CC1(N2Cc3ccccc3C2=O)CCCCC1 1565524311 FQZNACKMAAHKSQ-UHFFFAOYSA-N 376.500 4.394 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCC(COc2ccc(C3CC3)nn2)CC1 1775965660 IQLUAYIJVMJXQU-UHFFFAOYSA-N 377.897 4.000 0 40 GIAB CCOc1cc(CNc2ccc(N(C)C)cc2)ccc1OCC(=O)NC(C)(C)C 679381 FCTFVFQRSVRHEA-UHFFFAOYSA-N 399.535 4.057 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1OC 787078 IDYCZINZHLNYHQ-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB COCC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl 1367690 MPKKHSNULQENNB-UHFFFAOYSA-N 382.891 4.414 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2)N1C[C@@H](O)c1ccccc1 2343900 YQUICVCDQRSOQI-KNQAVFIVSA-N 397.430 4.072 0 40 GIAB COc1ccc(-c2cs/c(=N\S(=O)(=O)c3ccc4ccccc4c3)[nH]2)cc1 3285111 PORJTTPCXBWCQB-UHFFFAOYSA-N 396.493 4.195 0 40 GIAB c1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc3c(c2)OCO3)cc1 3500947 NJOOROUTBKCLDZ-QGZVFWFLSA-N 395.484 4.324 0 40 GIAB Oc1c(Br)cc(C(=S)N2CCCCC2)cc1Br 3664215 GTKDXYPETVOKPE-UHFFFAOYSA-N 379.117 4.079 0 40 GIAB CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 4084079 AQZWZQUKNKTRBK-AOELYRIKSA-N 390.564 4.479 0 40 GIAB biogenic CCOc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 4315603 MWLHAGDEGFLIFG-UHFFFAOYSA-N 390.365 4.246 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 4341415 WLWUFNSJPILAPR-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1 4353866 YRTXBBLZCSUTPD-UHFFFAOYSA-N 380.400 4.051 0 40 GIAB O=C(NCc1ccccc1Cl)/C(=C/c1ccco1)NC(=O)c1ccccc1 5003474 WSCMMJDKBWCVDZ-UYRXBGFRSA-N 380.831 4.020 0 40 GIAB COc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 5128732 IWFXXNVHSYBBNJ-UHFFFAOYSA-N 396.516 4.166 0 40 GIAB COc1cccc(NC(=O)[C@@H](SC(=S)N2CCCC2)c2ccccc2)c1 5247117 LCQHYXSBMXEEGE-SFHVURJKSA-N 386.542 4.489 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2)c(OC)c1 5255992 IYNZEWAOKSDKMG-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB COc1cccc2c1O[C@@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@H]21 5547596 MDWXDCLCEPLVHX-KNQAVFIVSA-N 375.403 4.472 0 40 GIAB CCCCCn1c(O)c(C(=O)Nc2ccc(OC)cc2)c(=O)c2ccccc21 5736255 MTGONTGHWJGXAD-UHFFFAOYSA-N 380.444 4.158 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 5788778 ZXRSACAYDRTKPM-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 6233146 CNTURGINTDSMRU-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c1 6623620 BJXMSJVFSVGBEG-UHFFFAOYSA-N 382.514 4.272 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 6646741 XPIMRLYLQKZKIJ-JRFVFWCSSA-N 394.515 4.002 0 40 GIAB biogenic CC(C)COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1 6827298 MUFCVDYKFOWRQE-UHFFFAOYSA-N 386.517 4.403 0 40 GIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O 7084078 ABTXNNNUYLBGKM-LJQANCHMSA-N 392.883 4.429 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C 7238102 BDWAYVKYEKFOSJ-ZDUSSCGKSA-N 395.956 4.103 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1ccccc1OCc1cn2ccccc2n1 7319041 GWIKUYRVNCHPSV-FQEVSTJZSA-N 399.450 4.167 0 40 GIAB CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1C1CC1 7618663 OPNJSKZNFMMCQV-UHFFFAOYSA-N 396.310 4.001 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccs1)Nc1ccccc1C(=O)NC1CCCC1 8036534 HHGYCHXJYRFNSS-LJQANCHMSA-N 397.544 4.196 0 40 GIAB CN(Cc1cccs1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8130182 SFKPHGAOXRSBDQ-HXUWFJFHSA-N 377.465 4.475 0 40 GIAB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccccc2Cl)NC(=S)N1 8369915 PEGGETOEZVQNMD-SFHVURJKSA-N 385.920 4.388 0 40 GIAB CC1CCN(C(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)CC1 9071258 IUDIJDIIUWKPBI-UHFFFAOYSA-N 389.499 4.383 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)NCc2ccc3cc(OC)ccc3c2)c1 10495570 WOSONSONOOQCBF-OAHLLOKOSA-N 394.471 4.426 0 40 GIAB COc1ccccc1CNC(=O)c1cc(-c2ccc(C)cc2)nc2onc(C)c12 10642370 VFXFIJSWVWWGQA-UHFFFAOYSA-N 387.439 4.445 0 40 GIAB CN(C)c1ccc(CCCNC(=O)COc2ccc(Cl)cc2Cl)cc1 11693660 ISWCWVARZFYOTH-UHFFFAOYSA-N 381.303 4.187 0 40 GIAB Cc1sc2nc([C@@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)nc(O)c2c1C 12129177 BSDFWEHXZXXINR-OAHLLOKOSA-N 399.491 4.102 0 40 GIAB Cc1ccccc1-c1cc(C[C@]2(C(=O)O)CCCN(C(=O)CC(C)(C)C)C2)on1 12366504 JAHJJHQPVMVYLO-HSZRJFAPSA-N 398.503 4.322 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3cncn3-c3ccccc3)cc2)cs1 12621115 QMYKUPUOHYERKL-UHFFFAOYSA-N 388.496 4.277 0 40 GIAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccccc2F)CC1 12912177 BBYWHIIFPONTME-UHFFFAOYSA-N 382.410 4.183 0 40 GIAB CC(C)[C@H](CCNC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(Cl)cc1 13629434 VMLPKJNWPLCGPL-KRWDZBQOSA-N 397.906 4.065 0 40 GIAB COC(=O)CSc1nc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)n2n1 13637419 CUTPRNLWFLRWEQ-UHFFFAOYSA-N 390.468 4.032 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)ccc2C)cc1Br 13670065 OTNMEOCYSNVDBB-ZDUSSCGKSA-N 398.322 4.114 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1[C@@H](C)CCC[C@H]1C 17719980 MVOAZGAUMKHBFQ-IYBDPMFKSA-N 381.900 4.140 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)on2)c1 19718175 RRFDGFMFFLJATJ-UHFFFAOYSA-N 388.427 4.405 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1OC 20484659 FYSGIRUAAYWXMA-ZDUSSCGKSA-N 379.909 4.496 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H]([C@H]2CC=CCC2)n2c1nc1ccccc12 20675269 IXIAVJMBTOLWCN-PWIZWCRZSA-N 395.503 4.260 0 40 GIAB COc1cc(NC(=O)[C@H](C)Sc2ccc(C(F)(F)F)cn2)cc(OC)c1 21637550 SEECDLBMTXIPDQ-JTQLQIEISA-N 386.395 4.237 0 40 GIAB CSc1ccc([C@@H](C)NC(=O)c2cn3c4c(cccc4c2=O)CCC3)cc1 22235588 FMCPMTOYZIZROS-CQSZACIVSA-N 378.497 4.161 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22765983 TUYLSTHMSAKFBB-QFIPXVFZSA-N 392.524 4.286 0 40 GIAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)Cc4cccs4)cc3c2=O)cc1 23143780 RWUFJFMJHMPDJW-UHFFFAOYSA-N 389.480 4.245 0 40 GIAB CC(=O)N1C[C@H](C(=O)Oc2cc(C)c(Cl)cc2C(C)C)Oc2ccccc21 25014091 DUIFGLPYCJBKPJ-HXUWFJFHSA-N 387.863 4.491 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)OC(=O)CCn1ccc2ccccc21 26591896 IFIIRWNXHGOILX-INIZCTEOSA-N 380.444 4.001 0 40 GIAB CCc1ccc([C@@H](NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)C(C)C)cc1 32741325 USZBRLJBCBXMBP-QFIPXVFZSA-N 378.472 4.030 0 40 GIAB Nc1c(C(=O)Nc2cccc(F)c2)sc2nc3cc4c(cc3cc12)OCO4 35313281 XBROFRWEOLGGHJ-UHFFFAOYSA-N 381.388 4.152 0 40 GIAB Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 35314034 RCKCRFYAYVMSQL-SEJPIABJSA-N 395.478 4.482 0 40 GIAB Cc1ccccc1SCC(=O)Nc1nc(CN2CCC(C)CC2)cs1 36652199 AOZQOEKOHPOCCD-UHFFFAOYSA-N 375.563 4.414 0 40 GIAB CC(C)n1ncc2c(C(=O)N3CCC[C@@H]3c3ccncc3)cc(C3CC3)nc21 40050699 JSGDGJZAEBNWHG-HXUWFJFHSA-N 375.476 4.262 0 40 GIAB CCOc1cc(CN[C@@H](C)c2nnc3n2CCC3)ccc1OCc1ccccc1 40088634 VWNSRSBNOLTVMI-KRWDZBQOSA-N 392.503 4.053 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCN(C(=O)c2cccnc2)CC1)c1ccc(Cl)cc1 40091021 MKUNMAWGQYFFBS-HXUWFJFHSA-N 399.922 4.101 0 40 GIAB CCCCC(=O)O[C@@H](c1ccccc1)[C@H](C)N(C)S(=O)(=O)c1cccs1 40159918 ZRCGFVRLHYGROK-HNAYVOBHSA-N 395.546 4.232 0 40 GIAB CC(C)Oc1ccccc1CNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 42645923 GOXPVCOAEAFWRR-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1cccc(OCc2ccccc2)c1 44846874 DMKMKFCGAHILGU-UHFFFAOYSA-N 383.451 4.381 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCCCCC1 44847922 QLWILSFOVYCKCO-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB Cc1nc(C2(NC(=O)COc3cccc(C(F)(F)F)c3)CCCCCC2)no1 46405678 QHZPEWCOQQOXOO-UHFFFAOYSA-N 397.397 4.142 0 40 GIAB CCCn1ccc2cc(NC(=O)COc3cccc(NC(=O)C4CC4)c3)ccc21 51421079 PFUGLUGCCYUSKN-UHFFFAOYSA-N 391.471 4.417 0 40 GIAB CCc1ccccc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)cc1=O 57526751 KVUNWWWPPSBQIY-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2cccc(COC[C@@H]3CCCCO3)c2)s1 58295423 XVYAXKMVQYUDLG-SFHVURJKSA-N 389.521 4.201 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)N(Cc3ccco3)Cc3cccs3)cc12 58305450 CQRLBTUNOWCTEI-UHFFFAOYSA-N 381.461 4.166 0 40 GIAB Cc1[nH]ncc1CCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C 60343963 JLUOPXMZDIPVBI-UHFFFAOYSA-N 385.899 4.043 0 40 GIAB COc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2)cc1OC 65087089 VPQADFTYPKGROB-UHFFFAOYSA-N 393.936 4.339 0 40 GIAB COc1ccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)cc1 72349430 SLTODWHIUFXQLK-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB CC(C)CN1CCCCC[C@H]1Cc1c(C(=O)NCCO)sc2ccccc12 72370628 MXYCVQJJKIINEH-KRWDZBQOSA-N 388.577 4.067 0 40 GIAB Cc1cc(N(C[C@H]2CCCO2)C2CCC(C)CC2)n2nc(C(F)(F)F)nc2n1 84109857 IFZIRSIJSOUSNA-PESDSKBTSA-N 397.445 4.016 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)c1 100626360 LDVDUVVKRUVWQU-AABGKKOBSA-N 390.464 4.108 0 40 GIAB COc1cccc(-c2nsc(NC(=O)c3cc(F)c(F)cc3Cl)n2)c1 102911009 AUKPITGMANZQJG-UHFFFAOYSA-N 381.791 4.398 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2cccs2)no1 219051092 XULFKCBTPVPTGT-CQSZACIVSA-N 393.468 4.377 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccccc1 223095107 XVBNKSIQGLGNDM-SFHVURJKSA-N 398.572 4.153 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 223604736 KAXMDHUWZARRAK-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 223629865 TZMXWJNZIURJFF-IBGZPJMESA-N 380.532 4.043 0 40 GIAB Cc1ccccc1Nc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cn1 224047167 NSKYMSQPVPMFJC-UHFFFAOYSA-N 392.484 4.349 0 40 GIAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)c1 224520992 ADLJUFXOIMSTDP-UXHICEINSA-N 378.501 4.212 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1C 224864769 SEXVUBVAZMLDKD-RBUKOAKNSA-N 398.919 4.265 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225163123 FXSMMLDSENEVHI-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H](c2noc(-c3ccccc3)n2)C1 238825366 DPRNBGYBTNHJHW-HNNXBMFYSA-N 387.361 4.385 0 40 GIAB Cc1nccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)n1 257276220 NSWBGZVRWDIOBN-INIZCTEOSA-N 396.878 4.037 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)N1CCCCCC1 408574869 MBSLLTUIDCFFHA-ZRDIBKRKSA-N 392.455 4.083 0 40 GIAB CC(C)Sc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408751352 ZEYJLACCZYWDMZ-KUDNYVPYSA-N 388.514 4.258 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C(C)C)c(OC)cc2C)C1=O 409018454 WVJBTVZCHWMTSX-VZWMTCDZSA-N 391.489 4.115 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1Cc2c[nH]nc2CC(C)(C)C1 585098471 WJLPQEUFAVAUBY-UHFFFAOYSA-N 389.503 4.320 0 40 GIAB CC(C)c1ccc(CN2CCC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CO3)cc1 1615121582 NIBFVMZPTSAXLM-XMMPIXPASA-N 396.506 4.347 0 40 GIAB C[C@H](NS(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1)[C@@H](C)c1ccccc1 1661932069 JBMYTDRJARTDNP-OLZOCXBDSA-N 395.883 4.324 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)cc1)C1(c2ccc(F)cc2)CC1 1775977043 FRQUQXMJLBDBLJ-IBGZPJMESA-N 381.472 4.436 0 40 GIAB Cc1nc(CN2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)cs1 1888853794 RUIWREKLNDTTDL-UHFFFAOYSA-N 384.471 4.214 0 40 GIAB O=C(CSc1nncn1C1CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 11718551 FNZWRYQZBMOGSU-UHFFFAOYSA-N 376.791 4.016 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)NC1c2ccccc2-c2ccccc21 11725533 JNVSHJWVJLQCTO-UHFFFAOYSA-N 389.476 4.436 0 40 GIAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2cc(C)nc(C(C)C)n2)c(C)c1 29614227 CHWDTOUKFZDJES-OAHLLOKOSA-N 386.521 4.354 0 40 GIAB CCN(C(=O)COc1ccccc1)c1nc(-c2cc(OC)ccc2OC)cs1 881007 LKUBETHSHIUTNK-UHFFFAOYSA-N 398.484 4.259 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3cccs3)[nH]2)C1 101997074 KSWDERAFICTUPE-KPZWWZAWSA-N 376.551 4.053 0 40 GIAB CCOc1ccc([C@@H](OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1 1328624 KHJNJEBHRCPLRY-OAQYLSRUSA-N 393.439 4.201 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1636277 DGABKXLVXPYZII-GWRLGSOSSA-N 392.580 4.478 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccccc3Cl)oc2C)n1 3655999 IKYWNLFFDWTXKX-UHFFFAOYSA-N 375.837 4.144 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N(C)Cc3ccc(C)cc3C)n2)cc1 7833647 HNSUNPJCDHSPNP-UHFFFAOYSA-N 394.544 4.402 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1)c1cccs1 21805501 LHPZADYCXQRQAQ-IBGZPJMESA-N 395.528 4.315 0 40 GIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1-c1cccs1 10512360 VXIHFPPEOMJMQR-UHFFFAOYSA-N 379.484 4.064 0 40 GIAB Cc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(Br)c1)C(C)C 8007206 IWNUBRCXEVPOLT-KRWDZBQOSA-N 389.293 4.151 0 40 GIAB Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)C2CCCCC2)C1 8297934 SYJAPOMCZAHEMG-AZUAARDMSA-N 390.527 4.350 0 40 GIAB biogenic,in-vitro Cc1cc(Br)c(NC(=O)COC(=O)c2ccccc2F)cc1C 8333832 VEGMMGXOLPEKBP-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB CC[C@H](CO)NCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 8337051 QFFWVALKZGDQNY-OAHLLOKOSA-N 384.303 4.442 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)ccc1F 8493308 CYOVVUOTBJOIDD-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB COc1ccccc1N(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 53266429 WKAWQLREPYCEQA-UHFFFAOYSA-N 377.469 4.297 0 40 GIAB O[C@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104105673 WFNWBCXXSCROFS-HFEZQARESA-N 382.929 4.465 0 40 GIAB Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1 872711 SZIJMLGVAZNNEP-UHFFFAOYSA-N 380.517 4.118 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1C 54297669 ZLTMFEZFXRRQRI-QGZVFWFLSA-N 394.515 4.309 0 40 GIAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)c1ccc(C3CCCCC3)cc1)C2=O 58173576 YCDIDHSWEXEFMF-HJPURHCSSA-N 382.504 4.418 0 40 GIAB O=C([C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)N1Cc2ccccc2C1 105977467 QVWBBFBZIPSGNF-INIZCTEOSA-N 395.812 4.265 0 40 GIAB O=C(CCCOc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 105339029 IOEJHZGDKHIZRS-UHFFFAOYSA-N 378.428 4.007 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)[nH]c1N1CCN(c2ccccc2)CC1 3108070 QXCAJAOEVBWLMC-UHFFFAOYSA-N 375.472 4.185 0 40 GIAB CCCn1nnnc1CSc1nc2ccc(C(F)(F)F)cc2n1CCC 24756417 ZWXWVHWIKFUAJC-UHFFFAOYSA-N 384.431 4.154 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 22534255 RRUNIJHZKSBPBY-IBGZPJMESA-N 396.531 4.124 0 40 GIAB CCCN(C(=O)CSc1nncn1-c1ccccc1OC)C1=CCCCC1 12552912 AGNVKCGJRFQFRA-UHFFFAOYSA-N 386.521 4.065 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 103032062 NCOWYKHETBVKAR-VIPLHTEESA-N 392.565 4.164 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1)O[C@@H](C)C2 12563378 FDBSNAFNTYBLFY-UONOGXRCSA-N 382.460 4.050 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N1CCC[C@H]1Cc1ccccc1 44142182 QBUVQIQNEVHINS-FQEVSTJZSA-N 391.515 4.470 0 40 GIAB Cc1ccc(NC(=O)COc2cc(C)nc(N3CCC[C@H](C)C3)n2)c(Cl)c1 44168810 QTXLEHNOBWJIRB-AWEZNQCLSA-N 388.899 4.001 0 40 GIAB COCCn1cc(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c2ccccc21 57430979 YHPAPQIYRNGQCU-NRFANRHFSA-N 390.487 4.291 0 40 GIAB C[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1 57486733 MSJMKYRJOJXQBR-CQSZACIVSA-N 384.867 4.260 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1C2CC3CC(C2)CC1C3 57660102 XFXBUSNKMUFRJI-UHFFFAOYSA-N 395.330 4.463 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1OCc1ccc(F)cc1 3366932 OJSIKFPXFUWEBC-UHFFFAOYSA-N 379.387 4.063 0 40 GIAB CN(CC(=O)Nc1ccc(Br)cc1F)Cc1cccc(Cl)c1 3331439 DBULFEIGCKWKKG-UHFFFAOYSA-N 385.664 4.312 0 40 GIAB O=C(COC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccccc12 12790417 XZHXPELJORFGCN-UHFFFAOYSA-N 397.228 4.451 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1 12821896 DQPAVPALNRWXAI-UHFFFAOYSA-N 383.494 4.494 0 40 GIAB CCOc1ccc(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1OC 3584294 JIWVUGNWZOGIIY-UHFFFAOYSA-N 397.302 4.471 0 40 GIAB CCOC(=O)C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(OC)cc1 3622603 WBNRCPOGXHRNNQ-HXUWFJFHSA-N 383.488 4.417 0 40 GIAB OC1=N[C@H](c2cccnc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4125172 RDWVNXOKTVKTKF-IBGZPJMESA-N 376.485 4.130 0 40 GIAB CN(C)c1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1 408533069 OAFDLEPAMHUYCK-UHFFFAOYSA-N 385.467 4.307 0 40 GIAB CC(C)CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O 79481048 XDDDZKIYTNRBDE-UHFFFAOYSA-N 392.455 4.071 0 40 GIAB O[C@]1(C(F)(F)F)[C@H]2CCc3ccccc3C2=NN1c1nc2ccccc2s1 5275046 IFDISTPZLASXOQ-UGSOOPFHSA-N 389.402 4.334 0 40 GIAB COc1cc(CN(C(=O)c2cnc3ccccc3n2)C2CC2)ccc1OC(F)F 14016640 BVFCJCCMZQXVHH-UHFFFAOYSA-N 399.397 4.045 0 40 GIAB Cc1csc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)n1 8726606 FHTVTXQJNRUFMJ-UHFFFAOYSA-N 382.367 4.092 0 40 GIAB COC(=O)c1ccc(NC(=O)CSCc2cccc(C(F)(F)F)c2)cc1 24065457 JDPPKZNJAHCCBH-UHFFFAOYSA-N 383.391 4.364 0 40 GIAB CN(C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)o1 14199120 QCRUPTXZKRHMFU-GFCCVEGCSA-N 379.551 4.129 0 40 GIAB COc1ccc(/C=C/c2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1 4511730 JPOKVJREFDKGBP-IZZDOVSWSA-N 394.456 4.049 0 40 GIAB CCC(CC)NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 4989278 OLIHNAJVCNZLQX-UHFFFAOYSA-N 380.444 4.265 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)NCc1ccc(CN2CCCC2)cc1 15140096 XLYFECGMMHSTKN-UHFFFAOYSA-N 388.511 4.376 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)N(C)C 7671210 JEPZVYVMXSFWIS-JOCHJYFZSA-N 388.511 4.246 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C2CC2)cc1F 7841083 LIFKPNSEVFSPJX-CYBMUJFWSA-N 397.479 4.242 0 40 GIAB Fc1ccc(N2CC[C@H](CNCc3csc(-c4ccco4)n3)C2)cc1F 69068724 GPWBAWBDXKNLEM-CYBMUJFWSA-N 375.444 4.297 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 9834620 BRFCDUZRPWUGSZ-UHFFFAOYSA-N 387.524 4.263 0 40 GIAB CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)cc1)C3 19890925 IOGXBCIBSFNOLO-UHFFFAOYSA-N 393.483 4.375 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(-c2ccccn2)[nH]c1=O)C1CC1 71844165 VDPOEQMVFUIRLW-AWEZNQCLSA-N 393.874 4.456 0 40 GIAB Cc1cc(C(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c(C)o1 84081516 HKLJTUKOICHYCS-HXUWFJFHSA-N 375.428 4.192 0 40 GIAB COc1ccc(Cc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 72333558 GBLDMNOALLKMHG-UHFFFAOYSA-N 380.517 4.253 0 40 GIAB CN(Cc1ccccc1OCC(F)(F)F)[C@@H]1CCN(c2ccccc2F)C1=O 72304891 BMWVWNUYZYWTRU-QGZVFWFLSA-N 396.384 4.004 0 40 GIAB Cc1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Br)s2)cn1 95426714 HPHBUIXAXNVVFL-UHFFFAOYSA-N 388.290 4.457 0 40 GIAB CN(C)[C@H](CNCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1 22865217 BVPJINTYGINITG-HSZRJFAPSA-N 385.596 4.373 0 40 GIAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409160733 ZDDPFCNWBNAMPF-LDADJPATSA-N 396.468 4.069 0 40 GIAB COc1cccc(CO[C@@H](C)C(=O)Nc2ccc(OCC(F)(F)F)cc2)c1 31714540 NYOMBNVODNWLOB-ZDUSSCGKSA-N 383.366 4.180 0 40 GIAB C[C@H]1[C@@H](c2ccc3c(c2)OCO3)c2cc3c(cc2O[C@@H]1N1CCCCC1)OCO3 31860807 BZKPASBEIZXLFA-CVRXJBIPSA-N 395.455 4.116 0 40 GIAB CS[C@@H]1CCC[C@@H](NC(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 512735298 NPSDKRDKVNLVBI-HUUCEWRRSA-N 386.330 4.410 0 40 GIAB Cc1nc(CNC(=O)CC2CCC(C(=O)O)CC2)oc1-c1ccc(Cl)cc1 516870228 VOAIMLZDCAAOFC-UHFFFAOYSA-N 390.867 4.201 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359515 WHUSCJBTBQMOMR-KRWDZBQOSA-N 378.863 4.212 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219583047 SCRLVLFDXFLQGG-SJORKVTESA-N 375.440 4.268 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 38756021 AAEXVUITIDESHR-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB Cc1cc(-c2cncnc2)cc([C@H]2CCN(C(=O)c3cccc4cccnc34)C2)n1 72374664 ZXSBGGNVMCMOFD-SFHVURJKSA-N 395.466 4.025 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n1Cc1ccccc1 222736497 HYWCCZGDPOFQJR-RTWAWAEBSA-N 376.529 4.151 0 40 GIAB Cc1cc(Cl)ccc1N(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 225054660 AQJDEPDHWWKPPC-UHFFFAOYSA-N 389.860 4.082 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 222505606 XLFQMWKHSHFMJE-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223144171 RVJWNVSDRMZLKK-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB O=C(NC[C@H](O)c1csc2ccccc12)c1csc(-c2ccccc2)n1 225693570 PTTGBXIRKLFFFC-KRWDZBQOSA-N 380.494 4.488 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)c1 225743886 ZFVPGMWWGKFLIO-GOSISDBHSA-N 377.488 4.388 0 40 GIAB Cc1ccc(-c2nnc3sc(NC(=O)c4cccc(Cl)c4)nn23)cc1F 41076588 ZLKAICZIYYUGDG-UHFFFAOYSA-N 387.827 4.206 0 40 GIAB CCc1ccc([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1 223308858 YLKZIWARPLCAKI-GFCCVEGCSA-N 398.322 4.060 0 40 GIAB O=C(CSCc1ccccc1Cl)NCC1(c2ccccc2)CCOCC1 225869057 GVOVZIYUFACGBG-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 223807395 RDZSLJJNWGUUFW-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CCc1ccc(-n2nnc(C(=O)NC3CCCCCC3)c2-c2ccncc2)cc1 49003492 OAMXUBPLDXHHSB-UHFFFAOYSA-N 389.503 4.344 0 40 GIAB CC[C@@H](NS(=O)(=O)c1c(C)cc(OC)cc1C)c1ccc(OC)c(C)c1 223902500 GTCJEYXTALOZPC-GOSISDBHSA-N 377.506 4.059 0 40 GIAB CCOc1ccc(-c2nc(COc3ccc(F)cc3F)n[nH]2)cc1OCC 85385228 NVJKNBCORQIGOV-UHFFFAOYSA-N 375.375 4.126 0 40 GIAB O=C(CC1(n2cccc2)CCCCC1)NC1CCN(Cc2ccccc2)CC1 95475392 KVONRVKRHILFCA-UHFFFAOYSA-N 379.548 4.318 0 40 GIAB O=C1C[C@H](c2ccncc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96114011 YPOVZTPEMVQMGL-OAHLLOKOSA-N 385.375 4.002 0 40 GIAB biogenic O=C(O)c1oc2ccc(Br)cc2c1CN1CCO[C@H]2CCCC[C@@H]21 652397020 LRGRPCQOJHPUEJ-HOCLYGCPSA-N 394.265 4.037 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC[C@@H](Cc2cc(Nc3ccccn3)ncn2)C1 585291403 CEQJXCKPLQPZPV-SGWGQVFISA-N 399.498 4.110 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)CC1 585285968 GAXRBSGJPHZOKG-BPXKWBHBSA-N 397.506 4.012 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2cc(-c3nnco3)ccc2C)cc1OC 47329979 CQRRBOCIVDTVAS-UHFFFAOYSA-N 387.823 4.358 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)C[C@H]1CCCC(F)(F)C1 685292831 YLSKNKAAPSMHNF-LBPRGKRZSA-N 385.398 4.293 0 40 GIAB CC(=O)Nc1ccc(Cl)c(NC(=O)c2cnc3c(Cl)cccc3c2O)c1 12408648 AIIICUVMLMZXTB-UHFFFAOYSA-N 390.226 4.458 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NCC1(N2CCCCC2)CCCCC1 12974414 UXXHYUCFYBBUMB-UHFFFAOYSA-N 398.469 4.389 0 40 GIAB COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1Br 13426046 PWPZHXARSXKMCE-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB c1ccc(-c2nc3c4ccccc4nc(NCc4ccc5c(c4)OCO5)n3n2)cc1 13640177 DBWMWFVKZJVBNY-UHFFFAOYSA-N 395.422 4.285 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14002900 ZOXQXVIZXQUHTA-SFHVURJKSA-N 380.488 4.417 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1 14663508 HKKVOTNWSHVSGB-UHFFFAOYSA-N 383.375 4.345 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)C1CC1 15513107 LFKRCHLYYFYJNV-UHFFFAOYSA-N 398.456 4.151 0 40 GIAB CCOc1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)ccc1OCC(C)C 16411677 AOGHQOAHQHFTJS-KGENOOAVSA-N 392.499 4.386 0 40 GIAB CC[C@@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1ccc(OC)cc1 18131618 KOWYXVWSPCZZNY-FZKQIMNGSA-N 392.293 4.493 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)N1CCCC[C@@H]1CCc1ccccc1 19371017 CLWJFSCPKSXSDN-HXUWFJFHSA-N 390.487 4.078 0 40 GIAB Cc1ccc(-c2csnn2)cc1NC(=O)Cc1nc2cc(Cl)ccc2[nH]1 19718990 WFPVOVOLGGARKN-UHFFFAOYSA-N 383.864 4.224 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 1889179217 FVRJXMBNJIZOCM-JWTNVVGKSA-N 387.911 4.397 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC(COc2ccncc2Cl)CC1 1889186664 ZBHCMAYTXPLBKW-UHFFFAOYSA-N 395.286 4.328 0 40 GIAB CCc1ccc(NC(=O)CN2CCC[C@@H](c3nc(-c4cccs4)no3)C2)cc1 1889273386 RBQHUNFSTDXYAP-MRXNPFEDSA-N 396.516 4.179 0 40 GIAB O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1cccc(Cl)c1Cl 30175706 AJPAFLJALIUIKM-OAHLLOKOSA-N 379.243 4.363 0 40 GIAB COc1ccc(-n2nnc3c(SCc4cccc(Cl)c4)ncnc32)cc1 4166782 XEYYVWZMTMODKE-UHFFFAOYSA-N 383.864 4.165 0 40 GIAB O=C(CSc1nccn1-c1cccc(C(F)(F)F)c1)Nc1nccs1 7391486 ZEFQFUOVJAZDAE-UHFFFAOYSA-N 384.408 4.078 0 40 GIAB COc1ccc(-c2c[n+](-c3ccc(Br)cc3)c3n2CCS3)cc1 15973958 FRNSVUYIRKUTPF-UHFFFAOYSA-N 388.310 4.309 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2cccc(OC)c2)nc1-c1ccccc1 4031737 GVYUULDGFAZWIX-UHFFFAOYSA-N 382.441 4.248 0 40 GIAB COc1ccc(OC)c(NC(=O)N(C)Cc2ccc(Br)cc2)c1 40097998 ULGNGXPZLPFRBJ-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB C[C@H](C(=O)Nc1ccc(F)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095464 BROWJMRRCWKEKA-OAHLLOKOSA-N 391.446 4.128 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1cccc(C(=O)O)c1 40285899 ASRFDFZIKFAIGC-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB O=C(COC(=O)c1cc2c(ccc3ccccc32)[nH]1)Nc1cccnc1Cl 31405707 DTHMSBVEZOMTKV-UHFFFAOYSA-N 379.803 4.165 0 40 GIAB CCOCCOCc1cccc(CNC(=O)c2cccc(Cl)c2Cl)c1 32375520 LOGSWKRVUMTACO-UHFFFAOYSA-N 382.287 4.477 0 40 GIAB COc1ccccc1C(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 1359179 MTRZFOVOAMGFRL-UHFFFAOYSA-N 390.483 4.430 0 40 GIAB CC(C)C[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1 1381316 IQHVCHXRXFYVSX-NSHDSACASA-N 393.336 4.470 0 40 GIAB Cn1c(COc2cccc3cccnc23)nnc1SCc1ccc(F)cc1 1480434 SBKHIQDMBNJKAE-UHFFFAOYSA-N 380.448 4.374 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3cccc4ccccc34)nc(=O)n1CC2 2210922 NVRLQZKRVZANTH-UHFFFAOYSA-N 399.450 4.380 0 40 GIAB COC(=O)CNC(=O)/C(=C/c1cccs1)c1ccc(-c2ccccc2)cc1 3218330 PEPYIFFPYWNWLD-XSFVSMFZSA-N 377.465 4.245 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1 3236168 OKJSWIBYUUFAFM-UHFFFAOYSA-N 378.457 4.360 0 40 GIAB Cc1nnc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)s1 3358118 NVDYZJKQZMRJBK-UHFFFAOYSA-N 383.542 4.277 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C)c1ccc(F)cc1 3448638 ZHIQOYZYYNCZOT-VXGBXAGGSA-N 398.261 4.484 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 3559319 VNUXOXJJTYLINS-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12 4004981 ZYBGAETWDZWPMW-UHFFFAOYSA-N 377.425 4.352 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)no2)cc1OC 4035350 QHIPQNVMPVSFGX-IVZQSRNASA-N 384.476 4.400 0 40 GIAB COc1cc2c(cc1OC)-c1cc(-c3cc(OC)c(OC)c(OC)c3)cn1CC2 4084630 BUQGJFZDBYYZEB-UHFFFAOYSA-N 395.455 4.421 0 40 GIAB biogenic CCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 4132107 GXUYDRAJVFLFDT-UHFFFAOYSA-N 383.517 4.106 0 40 GIAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SC/C=C/c1ccccc1 4148102 XSCLWCJSSRRXEQ-JXMROGBWSA-N 394.525 4.045 0 40 GIAB CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc21 4556180 KAPLTBJAIARZEP-QHCPKHFHSA-N 391.854 4.444 0 40 GIAB CCOc1ccc(NCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1 4750055 VQGNBEUOKCGFBK-UHFFFAOYSA-N 385.464 4.322 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(OC)cc1 5100970 ISDLNOIJFYBISX-FNZWTVRRSA-N 377.421 4.172 0 40 GIAB CCOC(=O)C(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 5598083 UKNFBEXJGDBYOY-UHFFFAOYSA-N 377.771 4.152 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)ccc1Br 5756244 SLSHAVVFWJHPAN-CQSZACIVSA-N 387.277 4.058 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)C)ccc2Cl)cc1C 6024030 ZNTYMOJHPINKKL-UHFFFAOYSA-N 394.924 4.286 0 40 GIAB O=C(COc1ccccc1C(=O)Nc1ccccc1)NCCC1=CCCCC1 6460946 JAHOOBNMHVZSRI-UHFFFAOYSA-N 378.472 4.324 0 40 GIAB Cc1cc(C)c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)c(C)c1 6876385 BJMIHKGVSXSLNJ-UHFFFAOYSA-N 394.427 4.151 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(Cl)cc1Cl 7955232 STQBCFZFZCXYPD-UHFFFAOYSA-N 382.272 4.354 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1=Cc2ccccc2OC1 8192442 OONLAKNZVKXLHA-UHFFFAOYSA-N 386.455 4.086 0 40 GIAB C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12 8195472 YCZPGZPKWYPDRH-NSHDSACASA-N 383.864 4.161 0 40 GIAB Clc1ccccc1-n1c(SCc2cscn2)nnc1N1CCCC1 8718677 AQTPCBCELMGNIE-UHFFFAOYSA-N 377.926 4.270 0 40 GIAB CN1C(=O)c2cc(NC(=O)COc3ccc(F)cc3)ccc2Oc2ccccc21 9134511 RKFYMCKKGJJXIU-UHFFFAOYSA-N 392.386 4.226 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)c1ccccc1 9154604 ZZKSDEHBZCLBOQ-SCLBCKFNSA-N 378.394 4.150 0 40 GIAB Cc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)on1 9469144 PMCWJCULRJKEKE-LJQANCHMSA-N 388.471 4.092 0 40 GIAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C)CC2)cc1 10213834 PFIBBOMZMPRQOC-OAQYLSRUSA-N 377.488 4.051 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)c1 10332148 ZCFNQWGVNNDZCG-KRWDZBQOSA-N 396.512 4.250 0 40 GIAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccccc2F)cc1 11116507 RHLPGRBMYLZJCC-WOJBJXKFSA-N 397.475 4.342 0 40 GIAB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 11181101 JLUIKZYHPZYMRF-HNNXBMFYSA-N 392.411 4.141 0 40 GIAB COc1ccc(-c2cc(C(=O)O)c3nc(-c4ccccc4)[nH]c3n2)cc1OC 11694696 OTZXTAHUHXPFMM-UHFFFAOYSA-N 375.384 4.007 0 40 GIAB COc1ccc(-c2cn3c(C(=O)N4CCc5ccccc54)csc3n2)cc1 11902744 REFPSQFPEGSYNI-UHFFFAOYSA-N 375.453 4.274 0 40 GIAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2cccc(OC(C)C)c2)CC1 12292911 QSFLRZUAXGPVNO-UHFFFAOYSA-N 384.495 4.240 0 40 GIAB O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12767245 JRWBSPKPOVQZKX-UHFFFAOYSA-N 384.785 4.046 0 40 GIAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N[C@@H]1CCCC[C@@H]1C(F)(F)F 12775886 IPLBPPXGIYGMNF-GYPZGHTGSA-N 380.410 4.064 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1 12915202 JQHIUQGUKCKDQN-INIZCTEOSA-N 393.512 4.106 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 13117126 MNKYLEXLJHOLFM-CALCHBBNSA-N 396.487 4.116 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 13787313 HCYCUAOHHQFOOQ-FKBYEOEOSA-N 384.435 4.046 0 40 GIAB NC(=O)c1cc2cc(Cl)ccc2o/c1=N\c1cccc(Br)c1 13896127 QKTPHEAPCPLLRK-SILNSSARSA-N 377.625 4.180 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1cccs1 14242465 OIMFAXJYXZCEQG-OAHLLOKOSA-N 380.469 4.148 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc3c(s2)CC[C@H](C)C3)N2CCCC2)cc1 14701032 WKPNCKXXQVJSLT-JXFKEZNVSA-N 398.572 4.448 0 40 GIAB CCCN(Cc1cc(-c2ccco2)on1)S(=O)(=O)c1ccc(Cl)cc1 15552232 YNILMJLQQBPAIZ-UHFFFAOYSA-N 380.853 4.189 0 40 GIAB CCCC(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19501138 FLAUJJOLMSXMPF-LSDHHAIUSA-N 382.499 4.210 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)Cc1ccccc1OCc1ccccn1 19586539 BLBPKCPTMBEIBE-UHFFFAOYSA-N 386.455 4.343 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)[C@H](C)O3)c(C)s1 19796595 AZKLQKWRKYVQSA-LBPRGKRZSA-N 393.468 4.399 0 40 GIAB O=C(O)COc1ccc(NC(=O)c2cccs2)cc1-c1nc2ccccc2o1 20158048 QXQWRWWOFBAIBR-UHFFFAOYSA-N 394.408 4.272 0 40 GIAB O=C(Oc1ccccc1Br)C1=C(c2ccccc2)SCCO1 20731750 VPDABIIOXKSXIG-UHFFFAOYSA-N 377.259 4.487 0 40 GIAB CN(Cc1ccc2ccccc2c1)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 21926858 CWALAKIJTPTKSD-IBGZPJMESA-N 378.497 4.165 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@H](C)c1ccc(Cl)cc1)cn2C 22237418 LZZUEKOJRRFBJZ-CYBMUJFWSA-N 384.863 4.082 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Oc2ccc(F)cc2)cc1 24060702 SIPRCEYJXNYSBM-UHFFFAOYSA-N 393.418 4.102 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 27793487 OUGZNIRRPPIZFH-QUCCMNQESA-N 384.520 4.432 0 40 GIAB CCc1ccc2oc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)cc(=O)c2c1 27989440 WKZWPHVNLXJURW-MRXNPFEDSA-N 397.496 4.238 0 40 GIAB Ic1ccccc1OCc1csc(-c2ccccn2)n1 31657543 FITYSXWUMGBPSY-UHFFFAOYSA-N 394.237 4.389 0 40 GIAB CCC[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 32719118 UEFQOINNQTVVFQ-APWZRJJASA-N 397.471 4.051 0 40 GIAB Cc1nc2ccccc2nc1CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 32751493 GXPBDTCAEQKKED-NRFANRHFSA-N 375.472 4.437 0 40 GIAB C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1cccc(Br)c1 32796356 FSKOMWGOHSJMEN-LBPRGKRZSA-N 378.241 4.429 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)c3ccc4c(c3)CCC(=O)N4)cs2)cc1 32841130 YHTNHSVBOMBXMY-UHFFFAOYSA-N 393.468 4.437 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)Nc1cccc2ccccc12 35289562 CQPCUVYDLYFGBB-HXUWFJFHSA-N 389.455 4.483 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@@H]3CCC[C@@H](C(F)(F)F)C3)o2)cc1 40050793 IKUULQUIYZPYRX-HUUCEWRRSA-N 381.398 4.215 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c(OC)c1 40267448 QKXHSEDZXOESCU-INIZCTEOSA-N 385.370 4.291 0 40 GIAB COc1ccc(CCNC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 42927294 CLQYTCNQMZTYTM-GOSISDBHSA-N 381.501 4.394 0 40 GIAB C[C@H](N[C@H](C)COc1ccccc1)[C@H](O)c1ccc(OC(=O)C(C)(C)C)cc1 44709955 QAYOFBVPJIPEAO-WWMYMODYSA-N 385.504 4.117 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OCC 44905664 SGXZDNLRONUBDB-QGZVFWFLSA-N 393.487 4.220 0 40 GIAB Cc1cc(C(=O)NCC2(c3ccccc3)CC2)c2c(C)nn(C(C)(C)C)c2n1 48302135 WRUGTZODIQDYBD-UHFFFAOYSA-N 376.504 4.265 0 40 GIAB Cc1ccc(CC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)s1 57266799 RVQQLWGJMQUEPI-UHFFFAOYSA-N 389.318 4.428 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)Nc2ccccc2N2CCCCCC2)cc1 57872972 NLUJUTJWFZBIHV-UHFFFAOYSA-N 394.519 4.091 0 40 GIAB CCN1CCC[C@H]1CN(CCN(C)C)C(=O)c1sc2ccccc2c1Cl 58248644 KZBJLMLJCSCULO-HNNXBMFYSA-N 393.984 4.043 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)s1 58282528 GHFZHUVKIOMXKH-UHFFFAOYSA-N 380.473 4.368 0 40 GIAB COCCn1cc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc21 66043231 USTVSNYJJGTVJG-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccccc2C)nc2cc(C)[nH]c2c1=O 67238841 AUGGFGCACLNSFB-CQSZACIVSA-N 384.505 4.043 0 40 GIAB COc1ccc(-c2nnc(Cc3nc(-c4ccc(C)c(C)c4)no3)o2)cc1OC 67246254 APAXDAZBSKSIEL-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2Br)cc1 72211647 XQBMOJZQMQZODW-MRXNPFEDSA-N 395.322 4.068 0 40 GIAB Cc1cc(N2CCC(N(C)Cc3ncc(-c4ccccc4C)o3)CC2)nc(C)n1 72308286 POVMMZMSJSDWHU-UHFFFAOYSA-N 391.519 4.158 0 40 GIAB CCOc1cc(CNC[C@@H](c2ccco2)N2CCCC2)cc(Cl)c1OC 79114566 LCSKPJGEJUSCKF-KRWDZBQOSA-N 378.900 4.267 0 40 GIAB CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cnc2ccccc2c1)c1ccccc1 84240512 RKVYORQWEIRZHZ-LJQANCHMSA-N 391.471 4.482 0 40 GIAB O=S(=O)(c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1cccc(F)c1 89847722 MKFVVRNVKOJXNI-GOSISDBHSA-N 386.473 4.427 0 40 GIAB CN(Cc1ccc(C(=O)O)cc1)C(=O)CCc1ncc(-c2ccccc2Cl)o1 95349945 NUWIRAKFMYVJJJ-UHFFFAOYSA-N 398.846 4.284 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 95482489 QJPINAHRLIHLLE-SFHVURJKSA-N 399.878 4.426 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2c(Cl)cccc21 100485815 LADHPSWTQCFJPC-FQEVSTJZSA-N 394.858 4.096 0 40 GIAB COc1ccc(Br)c(C(=O)NC[C@@H](OC)c2ccccc2Cl)c1 121881320 QSLLUIMYFBXMKY-MRXNPFEDSA-N 398.684 4.229 0 40 GIAB O=C(NCCCc1ccccc1)NCc1ccc(C(=O)c2ccsc2)s1 211085265 SSQKEHKJFUOXNU-UHFFFAOYSA-N 384.526 4.473 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1)CC(C)(C)O2 219550169 DOMNMCNNCSZOKD-UZLBHIALSA-N 383.488 4.498 0 40 GIAB Cc1cccc(CCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 219682955 YQZZTZQKLSDLGY-HNNXBMFYSA-N 376.294 4.274 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3ccncc3)N21 222686103 UIXMXUABUPZMET-IOMROCGXSA-N 389.528 4.306 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Br)s1 222814400 VCEGRQBPLDHFSP-UONOGXRCSA-N 382.352 4.287 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2ccc(-n3ccnc3C)cc2)c1 223319368 HMORMQWTIMJFKS-UHFFFAOYSA-N 377.488 4.308 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223816287 VQQCMGTXNXUQJS-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB S=C(NCCSCc1ccccc1Cl)Nc1ccc2c(c1)OCO2 225296048 RHGZEPUTSOKWDS-UHFFFAOYSA-N 380.922 4.289 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 225436536 SAFLFVKMYDBYAK-KRWDZBQOSA-N 384.495 4.045 0 40 GIAB O=C(CCc1nc(-c2cccc3ccccc23)no1)N1CCc2ccccc2C1 225829717 GQPMRXSODNXBOB-UHFFFAOYSA-N 383.451 4.407 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCCCC3)n2)cc1 225946692 DEYAULVGQVPKCC-UHFFFAOYSA-N 389.956 4.305 0 40 GIAB COc1cc(NC(=O)c2ccc(Cl)cc2Cl)cc2sc(NN)nc12 226310583 FDKDHKRXFVYZLY-UHFFFAOYSA-N 383.260 4.150 0 40 GIAB CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@H](C)CC(=O)O)[C@]2(C)CCCC(C)(C)[C@@H]12 230083764 XFCLFWWTDWKJAH-KLAHHNQMSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro Cc1nc(-c2c(C)noc2C)cc(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1 257329097 XIKFORAIVWWPKT-UHFFFAOYSA-N 394.450 4.216 0 40 GIAB Cc1ccccc1COc1c(Cl)cc(/C=C\C(N)=O)cc1Br 409416132 CTYUOQPCGVRGAG-SREVYHEPSA-N 380.669 4.488 0 40 GIAB COc1ccc2oc([C@H](C)NC(=O)c3cc4ccccc4c(=O)n3C)c(C)c2c1 510349973 DVEBTOWKLITTRZ-AWEZNQCLSA-N 390.439 4.093 0 40 GIAB CC1(CS(=O)(=O)NC[C@H](NCc2ccccc2)c2ccco2)CCCCC1 510399598 ZIHUUFLKSZMMBP-IBGZPJMESA-N 390.549 4.000 0 40 GIAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cnn2ccccc12 518346356 FYATWISYCIEZEB-IBGZPJMESA-N 380.451 4.378 0 40 GIAB C[C@@H](NCc1cccc(C(=O)N(C)C)c1)c1ccc(Oc2cccnc2)cc1 583209572 QZRZNCINALSWDI-QGZVFWFLSA-N 375.472 4.427 0 40 GIAB CN(C)C(=O)c1ccnc(NC(=O)NCC(C)(C)c2ccc3ccccc3c2)c1 626494475 FTDRSSGUBMDFKQ-UHFFFAOYSA-N 390.487 4.036 0 40 GIAB CC(C)CCN1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)NC2)CC1 643563608 FVWGEXCYPXDTRL-HXUWFJFHSA-N 386.580 4.425 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@H]43)cc21 681611521 DTXZPWIRHXIICS-CEMLEFRQSA-N 389.499 4.163 0 40 GIAB O=C(NC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cc2ccc(Cl)cc2[nH]1 1119282794 KYUHEOXSRQIWIS-MRXNPFEDSA-N 382.769 4.304 0 40 GIAB CC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 675520 MPEPBHDRZXXDKA-UHFFFAOYSA-N 383.517 4.094 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(C)cc1 684282 QJYUMVMESRQQQI-HXUWFJFHSA-N 392.484 4.403 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 849771 LFXHITPWXXFXHG-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB Cc1cccc(NCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 910490 LYQNCTWKVIHXMI-SNDHGLFQSA-N 394.474 4.257 0 40 GIAB CC(=O)Oc1cccc(N2C(=O)c3ccc(-c4nc5ccccc5o4)cc3C2=O)c1 1022651 RZMDTYDUEABRHZ-UHFFFAOYSA-N 398.374 4.221 0 40 GIAB Fc1ccc(Nc2nc3nonc3nc2Nc2ccc(F)cc2F)c(F)c1 1097758 HZEKCJKVAIEXDJ-UHFFFAOYSA-N 376.273 4.056 0 40 GIAB Clc1cccc(Cl)c1Cn1cnc2c(OCc3ccco3)ncnc21 1274181 OWOXXBACIYKOBF-UHFFFAOYSA-N 375.215 4.353 0 40 GIAB Cc1ccccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 1772517 UNLLCLRAMIAPEP-ZDUSSCGKSA-N 386.517 4.078 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1ccccc1 2762968 SHEUXWKMDCLXBJ-UHFFFAOYSA-N 375.881 4.002 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1cccc(Br)c1 3245506 OFKPMMOQQACKNI-UHFFFAOYSA-N 386.245 4.289 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(OCC(=O)Nc4cccc(Cl)c4)c23)C1 3294819 FDNXBUCJLXJTCD-LLVKDONJSA-N 387.892 4.487 0 40 GIAB CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nn1-c1ccc(Cl)cc1 3335067 WIMNXLRRFBTQCS-UHFFFAOYSA-N 384.819 4.141 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3548080 GMAGZEUYYHIFGL-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC3CCCCCC3)c2)c1 3569891 DFHCQGWAAKJSFY-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB Cc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N3CCOCC3)n2)cc1 4329746 YEFXUXQPRAHWGL-UHFFFAOYSA-N 390.491 4.121 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(Br)cc2)N3)C1 4555593 ITKJKOWYUPKITN-HNNXBMFYSA-N 392.322 4.318 0 40 GIAB Cc1ccc(N[C@H]2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 4748399 GNMLUNWVPPPMBE-HNNXBMFYSA-N 391.290 4.391 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1 4816863 LWDMKOLRWFDCCU-OALUTQOASA-N 396.878 4.418 0 40 GIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N[C@@H](C)c3ccncc3)cc2)cc1 5120452 DFOUROJKOSHKGO-INIZCTEOSA-N 398.484 4.312 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 5392729 RQEQWGBVHYVOPI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2ccc(F)cc2F)cc1OC 5676238 KPVHTNZCLNVHES-UHFFFAOYSA-N 386.192 4.387 0 40 GIAB CCOC(=O)[C@](NC(=O)Nc1ccc(C)cc1)(c1ccccc1)C(F)(F)F 5717710 CQWSFUJIQVUREB-GOSISDBHSA-N 380.366 4.137 0 40 GIAB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1cc(Cl)cc(Cl)c1 6078946 DSLROWXSVLJYLM-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB CCOc1ccc(-n2c(S)nnc2COc2ccc(Cl)cc2C)cc1 6176744 AOIPVFTVXPSFMG-UHFFFAOYSA-N 375.881 4.496 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1C 6553519 WLPKAXGAROEKFI-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3)ccc2n1-c1ccccc1 6579791 YPEIVVBCYBWXGT-UHFFFAOYSA-N 385.423 4.129 0 40 GIAB Cc1ccc(N2C(=O)/C(=C\Nc3nc(C)cc(C)n3)c3ccccc3C2=O)c(C)c1 6706732 UBNIWORYPOCEAO-MOSHPQCFSA-N 398.466 4.350 0 40 GIAB CCOC(=O)c1cnn(Cc2ccccc2)c1NC(=O)c1ccccc1Cl 7141073 XZWWBWOKZXNSTN-UHFFFAOYSA-N 383.835 4.014 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Nc2ccc(N3CCCCCC3)cc2)cc1 7286163 VHFUOKQNEQFORZ-SFHVURJKSA-N 381.520 4.192 0 40 GIAB COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccccc1Br 7428450 POSWVLAZVOXIOD-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 8022204 OQAXGTRXSAPYIW-OAQYLSRUSA-N 393.483 4.388 0 40 GIAB C[C@@H]1CCN(C(=O)CNc2ccccc2N2CCCC2=O)c2ccccc2S1 8163078 ZQXINLSMELKBEW-MRXNPFEDSA-N 395.528 4.143 0 40 GIAB CC(C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O 8477357 CRXDIXQRNSTFFS-CPNJWEJPSA-N 392.455 4.031 0 40 GIAB O=C(NC1=NCCS1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 9450978 TUTMHXGIPFZRNQ-UHFFFAOYSA-N 396.903 4.084 0 40 GIAB CCNC(=O)CSCc1ccc(C(=O)Nc2ccc(Cl)c(C)c2)cc1 9516617 WRPVSSIAOBBXLV-UHFFFAOYSA-N 376.909 4.270 0 40 GIAB C[C@H](OC(=O)c1c(Cl)cccc1Cl)C(=O)N1CCc2ccccc2C1 11030224 VAXVNMJVVPDGSB-LBPRGKRZSA-N 378.255 4.124 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4S3)n2)cc1 11478724 XWVCBIZZAUGYIN-SFHVURJKSA-N 395.509 4.424 0 40 GIAB COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC 11527879 OWIRYZYUBGOMDD-HNNXBMFYSA-N 399.487 4.114 0 40 GIAB COc1ccc(CN(Cc2cccnc2)Cc2ccco2)cc1Cn1ccnc1 12116536 MEFPGNQLJVEEME-UHFFFAOYSA-N 388.471 4.130 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(F)c1 12507697 RNFUTKIINOMFRQ-SFHVURJKSA-N 392.261 4.314 0 40 GIAB COc1ccccc1CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 12782523 YNVXKLCZPZSCJE-UHFFFAOYSA-N 388.467 4.197 0 40 GIAB COCCn1c(SCc2nc(C(C)C)no2)nnc1-c1ccc(Cl)cc1 12800951 NQEUSROTIDKTSR-UHFFFAOYSA-N 393.900 4.044 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12805913 RLTSELQLVOGZBG-DLBZAZTESA-N 399.922 4.326 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(C(F)(F)F)cc1 12871298 NCNPQSUSAPKXHI-CQSZACIVSA-N 388.393 4.048 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)NCc2coc(-c3cccs3)n2)cc1 12941102 LHUJCRIKLYCAEK-UHFFFAOYSA-N 384.457 4.081 0 40 GIAB Cc1cccc(COc2cccc(/C=c3/sc4nc5ccccc5n4c3=O)c2)c1 12952730 YHVZBESKLJNAEW-HYARGMPZSA-N 398.487 4.344 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)CCc2ccc(-c3ccccc3F)o2)cc1 12986070 IJYGNLWIYJXINL-UHFFFAOYSA-N 394.446 4.037 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12 14136311 RCSWXPLDWMWWEJ-UHFFFAOYSA-N 386.499 4.262 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)no2)cc1 15859708 PBZIQCPSTQJYEG-IBGZPJMESA-N 379.460 4.200 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)Nc2ncc(Cc3ccccc3F)s2)c(C)c1C 19557024 NXRLWBREPGIVDT-GFCCVEGCSA-N 386.496 4.270 0 40 GIAB CN(C)C1CCC2(CC1)CN(C(=O)Cc1cccc(F)c1)Cc1ccccc1O2 19583919 RWXFFZGFWVFZAH-UHFFFAOYSA-N 396.506 4.032 0 40 GIAB CCN1CCN(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)CC1 21548869 WAFBECUNQMXLFM-UHFFFAOYSA-N 383.561 4.017 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 21841013 LQQLKBMIJMVDBM-SFHVURJKSA-N 393.796 4.461 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccccc1OC(F)F 22421835 CDRQSYDYJDFBAI-VAWYXSNFSA-N 397.425 4.205 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 22524288 SGUJDXDPQISTQX-JOCHJYFZSA-N 381.497 4.462 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCO[C@H](c4ccccc4)C3)s2)cc1 23897482 ZZXUSDUBEMSTFD-IBGZPJMESA-N 394.496 4.341 0 40 GIAB Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)Nc1ccc(Br)cc1 28236423 DEVSZRQJVNFHBT-VIFPVBQESA-N 390.203 4.248 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1 29475903 ZICPTNWGKYFBTA-NRFANRHFSA-N 394.471 4.387 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)NCc1ccc(Cn2ccnc2)cc1 30220009 LKRFVHYNFREYNO-UHFFFAOYSA-N 385.467 4.025 0 40 GIAB Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc12 30819586 ZBMNUTDZDYJUFE-UHFFFAOYSA-N 399.196 4.343 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1nc2ccccc2n1C(F)F 31680606 TZBQYRJFWGKTCA-UHFFFAOYSA-N 385.395 4.294 0 40 GIAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2cccc(Cl)c2)cc1 32611872 RGNZCVHPXMAGHV-UHFFFAOYSA-N 388.880 4.180 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cccc2c1O[C@H](C)[C@@H]2C)c1ccc(Cl)cc1 32820347 WAXCHUHXHBMDLD-JCGVRSQUSA-N 387.863 4.259 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1Cl 32929701 NPZWKCKNBCGLJD-SNVBAGLBSA-N 390.263 4.075 0 40 GIAB CCOC(=O)C1=C(C)NC(SCC#N)=N[C@@H]1c1cccc(Cl)c1Cl 33771959 YKFRYEROJFWKHH-CQSZACIVSA-N 384.288 4.088 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)CCc1nc2ccccc2[nH]1 36394397 KCJFDLJMVNKCQM-GOSISDBHSA-N 390.531 4.186 0 40 GIAB Cc1cc(C)c(N2C(=O)C[C@@H](Nc3ccccc3Br)C2=O)c(C)c1 36635536 PNCUVKMYDPSMMS-MRXNPFEDSA-N 387.277 4.118 0 40 GIAB Cc1c(C(=O)NCc2cccnc2Oc2cccc(F)c2)[nH]c2c1C(=O)CCC2 40094216 WOQFTPFGEYFWRF-UHFFFAOYSA-N 393.418 4.099 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCCSC(F)(F)F 40118581 QMMOGMVBZDWODI-UHFFFAOYSA-N 380.844 4.375 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)c1 40119751 LTRRBFBLDFGMBT-UHFFFAOYSA-N 396.878 4.282 0 40 GIAB CCCc1nnc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)s1 40130648 HXSKWHGXILZNQL-UHFFFAOYSA-N 398.536 4.428 0 40 GIAB Cc1ccc(Cl)cc1N1CCN([C@H](CC(C)C)c2nnnn2C(C)C)CC1 57670215 YAWXAANGTKDJAO-LJQANCHMSA-N 390.963 4.125 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2F)CC1 58391495 ZZDBXWVKFAXYHV-HNNXBMFYSA-N 390.886 4.027 0 40 GIAB NC(=O)c1ccc(Cl)cc1OCc1nnc(-c2ccccc2C(F)(F)F)o1 63283563 FTYIBZJEAMOQPU-UHFFFAOYSA-N 397.740 4.087 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)[C@H](C)c1c(C)noc1C 65476370 FQWLKERBXRKQAT-LSDHHAIUSA-N 383.492 4.357 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2cc(C)ccc2C)nc2cc(C)[nH]c2c1=O 67238977 OZXIZXQQBMTYJE-HNNXBMFYSA-N 398.532 4.352 0 40 GIAB CC[C@@H](NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1)c1ccc(Cl)cc1 72294620 QDFSDHYMJJGLIN-VQIMIIECSA-N 393.959 4.375 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1 72306426 QIYIPJHVXMRCRG-XNTDXEJSSA-N 388.423 4.238 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(CC2CCCCC2)C1 72391088 VIWIUXFZIWCZKO-RUZDIDTESA-N 391.559 4.310 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)N[C@H]1CCSc2ccccc21 84579039 BQZUIINSPWGXNS-HOTGVXAUSA-N 396.434 4.275 0 40 GIAB Cc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)nc2)nn1-c1ccccc1 95961463 WGPFBOCZKSFBPH-UHFFFAOYSA-N 397.438 4.080 0 40 GIAB COc1ccc(CCC(=O)NCc2cccc(Oc3ccccn3)c2)c(OC)c1 96104541 GXZXONKXPDIVJW-UHFFFAOYSA-N 392.455 4.140 0 40 GIAB COc1cc2cc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)[nH]c2cc1OC 96118545 FYIOGBIKBAISOG-UHFFFAOYSA-N 397.862 4.292 0 40 GIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3O[C@H](c3ccncc3)N12 96306158 IWMAOMORTPVOPT-WWPVKYPJSA-N 397.434 4.055 0 40 GIAB O=C(COc1ccc2cc(Br)ccc2c1)NCc1ccsc1 97159029 VMUKUWSZJAFMIY-UHFFFAOYSA-N 376.275 4.359 0 40 GIAB COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O 106687169 QKSVOPJXGOAGSU-DHDCSXOGSA-N 375.833 4.291 0 40 GIAB Cc1nn2c(C(F)(F)F)ccnc2c1/C=C/C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 107480436 OVTOPZYBGDGXTR-CAHBJUQCSA-N 392.425 4.011 0 40 GIAB O=C(c1ccn(-c2cccc(C(F)(F)F)c2)n1)N1CCSc2ccncc21 176102061 OKOVEPFSVWIULY-UHFFFAOYSA-N 390.390 4.039 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2cccs2)no1 194167778 NLBRINZLJSCOPT-ZDUSSCGKSA-N 379.441 4.035 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3cccc4ccccc34)n2)cc1 219048573 DWICFBUESSEYPE-MRXNPFEDSA-N 387.439 4.282 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 219687483 ZRPDHZQKXWIZCG-LSDHHAIUSA-N 392.293 4.109 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1 220262922 ASNIANUBHAQIIG-MRXNPFEDSA-N 396.512 4.195 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCc1ccccc1Cl 222825806 JRRYJYVMPKBOCE-CQSZACIVSA-N 393.314 4.437 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223009831 KJRSDSRHSQQGMW-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223034975 XLOQJUKUKOEYFL-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223141595 ODXSLMQYHVFYFB-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223814343 WHJWVABBEBTKMV-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 224178450 NCLBCNXBASMCBS-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224648422 PJEHQKHFKQJJDK-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB CCc1ccccc1N(CC)S(=O)(=O)c1ccc(OC)c(Br)c1 224875461 RJAYQVNATNRYTP-UHFFFAOYSA-N 398.322 4.235 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225193889 KHEMROMKJILOBT-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB COC(=O)c1c(NC(=O)CCc2ccc(OC)c(C)c2)sc2c1CCCC2 225290314 JQSYTJUZYXBPGP-UHFFFAOYSA-N 387.501 4.302 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=S)Nc1ccc(F)cc1 225460938 VQGVFXJQGFVSAA-UHFFFAOYSA-N 376.844 4.358 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Br)cc2)C1 225726969 STZXYVIICJINEN-OKILXGFUSA-N 384.387 4.104 0 40 GIAB Fc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1Cl 225743110 JMCOFBNPHQZZFI-UHFFFAOYSA-N 377.916 4.214 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)c1c(F)cccc1Cl 244955841 GBYYXDLNVHAMCG-KRWDZBQOSA-N 381.881 4.268 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@H](c2cc3cccc(Br)n3c2)C1 261507787 MHIGDKKZERZGKZ-AWEZNQCLSA-N 381.270 4.010 0 40 GIAB COc1ccc(OCCn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1 409132324 ZKJXZILZKAGGAN-UNOMPAQXSA-N 394.452 4.053 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@@H](CC2CC2)C1 516675839 TUKUJWDJLHFJGD-HNNXBMFYSA-N 396.491 4.397 0 40 GIAB CC(C)C[C@H](C(=O)NCc1nc(-c2c(F)cccc2Cl)no1)n1cccc1 524732467 GIBCVVHSFIOFHY-OAHLLOKOSA-N 390.846 4.234 0 40 GIAB Cc1c(OCC(=O)Nc2cccc3ccccc23)c(=O)ccn1CCC(C)C 524733497 OFIZYXHWUWMRJH-UHFFFAOYSA-N 378.472 4.374 0 40 GIAB CCOc1cc(CN2CC[C@@H](c3ccccc3)[C@@H](CO)C2)ccc1OC(F)F 585084481 CRYBGRRQALAZHO-MOPGFXCFSA-N 391.458 4.285 0 40 GIAB O=C(Cc1cscn1)N[C@H](CC1CC1)c1cc(F)cc(Br)c1 585107780 RCTZWBZYQCSIJA-OAHLLOKOSA-N 383.286 4.245 0 40 GIAB Cc1ccncc1CC(=O)N[C@@H](CC1CC1)c1cc(F)cc(Br)c1 613710060 GUFGXMQIMKFSLX-SFHVURJKSA-N 391.284 4.492 0 40 GIAB O=C(NCc1cccc(Oc2ccc3ccccc3c2)c1)[C@@]1(O)CCSC1 672060622 DJTUQHSIJSAHAE-JOCHJYFZSA-N 379.481 4.116 0 40 GIAB COc1ccc(NC(=O)c2cccc(NC(=O)[C@H](C)Oc3ccccc3)c2)cc1 713044 OJPCEQFUHMLGAE-INIZCTEOSA-N 390.439 4.354 0 40 GIAB O=C(Nc1ccc(Cl)cc1)Nc1snnc1C(=O)Nc1ccccc1F 1416977 BYQXYFJKCGRWPH-UHFFFAOYSA-N 391.815 4.227 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccccc1 2410171 JKXGAWLSLXITLF-HXUWFJFHSA-N 377.440 4.153 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2417734 PXSFUGXMVWQBOP-HNNXBMFYSA-N 388.471 4.365 0 40 GIAB CCc1nc(SCC(=O)Nc2cccc(O)c2)c2oc3ccccc3c2n1 2450498 FVWLOSOTZRNROW-UHFFFAOYSA-N 379.441 4.375 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(F)ccc1C 2616454 UOGVQJBLVAZGAP-UHFFFAOYSA-N 388.258 4.096 0 40 GIAB CCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccc(C)cc1 2693629 CTPBRRWHOKYBEL-UHFFFAOYSA-N 391.540 4.080 0 40 GIAB Cc1c(NC(=O)c2cc(Cl)cc(Cl)c2)c(=O)n(-c2ccccc2)n1C 3203605 AHLSSYDQSLAUIP-UHFFFAOYSA-N 376.243 4.044 0 40 GIAB CC(=O)c1ccc(NC(=S)NNC(=S)Nc2cccc(Cl)c2C)cc1 3329561 JIHROHIEFJVCRP-UHFFFAOYSA-N 392.937 4.039 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N(C)C3CCCCC3)s2)cc1 3471618 DSNRMIYFHMBJEY-UHFFFAOYSA-N 376.551 4.473 0 40 GIAB CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 3766593 VCZFTDWSIZHGHH-MWLCHTKSSA-N 390.793 4.320 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@]31C 4065008 IDYWMJYLFADUEG-NRFANRHFSA-N 395.846 4.070 0 40 GIAB biogenic Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@](=O)C3)c(C)c1 4106039 HSSSRTNZLNMMOJ-HHHXNRCGSA-N 399.903 4.157 0 40 GIAB O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12 4207360 DJHPOUAVHNJDOJ-UHFFFAOYSA-N 381.276 4.298 0 40 GIAB CC(C)ON1C(=O)CN(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 4357081 MJJUMMNPLHIWMZ-SFHVURJKSA-N 393.270 4.317 0 40 GIAB CN(C)CCCN(C(=O)c1cccc(F)c1)c1nc2c(F)cccc2s1 4359756 FPFRAZIQRRFRHQ-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1 4571326 MIZTUAPMVLLWBI-JOCHJYFZSA-N 399.560 4.403 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1 4816756 ISEWPZZTKZBPAM-VQTJNVASSA-N 376.460 4.073 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1 4835884 GQWAXSQMRFJSBD-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)NC(=O)N1 6046329 LJWUOVXXMFTGHL-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB Brc1ccccc1-c1n[nH]c(SCCOc2ccccc2)n1 6139380 BEPULVKPMYXULA-UHFFFAOYSA-N 376.279 4.405 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1COc2ccccc2O1 6508604 ZIHJQOVQRRXZQG-GOSISDBHSA-N 377.425 4.070 0 40 GIAB Cc1cccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c1 6867521 RPPZLQHQXKLIHT-UHFFFAOYSA-N 397.430 4.475 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)cc1)OCc1nc(-c2cccs2)no1 7126215 KTWZYPIKXRCIND-UHFFFAOYSA-N 376.821 4.158 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1OCC 7360658 GVJQFVCTRZZUEK-UHFFFAOYSA-N 379.478 4.072 0 40 GIAB Cc1sc2ncn(Cc3nc(-c4ccc(C(C)C)cc4)no3)c(=O)c2c1C 7383780 KYOUOMAJGQBTHD-UHFFFAOYSA-N 380.473 4.297 0 40 GIAB O=c1cc(C(F)(F)F)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)[nH]1 8020238 GVXQYWSTAIWYFW-UHFFFAOYSA-N 383.333 4.143 0 40 GIAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccccc1 9328083 JERVGINVNSHXFR-UHFFFAOYSA-N 393.512 4.248 0 40 GIAB COc1cc(Cl)c(NCC(=O)N2CCC[C@H]2c2cccs2)cc1OC 11101282 KGIUNRUCSJCHDJ-AWEZNQCLSA-N 380.897 4.194 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)c1 11856700 DCCRXNVNTUMNKQ-UHFFFAOYSA-N 397.814 4.327 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)COc2ccc(F)cc2)cc1 11914155 GBHIKRCCWOSKSP-UHFFFAOYSA-N 385.395 4.072 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1 12062997 GYMWWFDQKIBUML-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB Cc1sc2ncn(CC(=O)N[C@H](C)c3ccc4ccccc4c3)c(=O)c2c1C 14181317 WBZXLWRQHCQIFS-CQSZACIVSA-N 391.496 4.105 0 40 GIAB C[C@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)N3CCOCC3)c2C1 14209925 GHKOVJSFZCQBFX-SCDSTIRESA-N 388.467 4.423 0 40 GIAB Cc1ccc(NC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c(Cl)c1 16202153 QAMKMUQWCNUMSF-UHFFFAOYSA-N 387.842 4.146 0 40 GIAB CCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OCC)cc2)cc1 16852016 PZCTYFVVWFJKID-DEOSSOPVSA-N 395.523 4.134 0 40 GIAB CNc1nnc(SCc2csc(N(C(C)=O)c3ccccc3)n2)s1 17980190 HIAMFSFSAWQATJ-UHFFFAOYSA-N 377.520 4.013 0 40 GIAB O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2sccc2[C@@H]1c1cccs1 19343110 OAEWDCXMKGBKGZ-CQSZACIVSA-N 383.420 4.339 0 40 GIAB NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(CCCc2ccccc2)C1 19371045 ICRUMBMBIPXEIK-AREMUKBSSA-N 399.538 4.101 0 40 GIAB CCN1CCC[C@](O)(c2nc(C)c(CCOc3ccc(F)c(F)c3)s2)CC1 19705433 OOGNFECQGFEIPU-HXUWFJFHSA-N 396.503 4.045 0 40 GIAB CN1CCN(CCO[C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 19802428 BJZHTQLHPCJNND-IBGZPJMESA-N 388.964 4.352 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)C1 20044754 YZQXOQXIRVXFGD-SFHVURJKSA-N 391.515 4.298 0 40 GIAB Cc1ccc(-c2nn([C@@H](C)C(=O)Nc3ccccc3)c(=O)c3c2CCCC3)cc1 20095735 CTUFSWAAJVMSRG-KRWDZBQOSA-N 387.483 4.297 0 40 GIAB Cc1ccccc1-n1c2c(c(=O)[nH]c1=S)CN([C@H](C)c1ccccc1)CN2 20567681 CDFRPFVHEBHCFL-OAHLLOKOSA-N 378.501 4.150 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 23101727 CGCZMYFFJACGAF-SFHVURJKSA-N 377.362 4.036 0 40 GIAB COc1ccccc1CN(C)C(=O)c1cccc(OCc2csc(C)n2)c1 23595147 OCSKUVPPVBSDDX-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OC[C@@H](O)COc3ccccc3F)cc2)c1 27214323 RMXRAFLEUIORKM-LJQANCHMSA-N 395.430 4.205 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1oc2cc(C)cc(C)c2c1C)N(C)C 28232085 WQOJZMCRMAZWMQ-GOSISDBHSA-N 380.488 4.399 0 40 GIAB O=C(CCN1CCCC1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841720 VHJRIUZUBOUWSO-FQEVSTJZSA-N 391.467 4.076 0 40 GIAB C[C@H]1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)C1=O 32865863 JGPSOOOXTJJZNI-OAHLLOKOSA-N 384.435 4.010 0 40 GIAB CC(C)[C@H](NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 32869470 XDSWKBFGYYXMMU-QHCPKHFHSA-N 394.515 4.181 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1 32888241 KXRGXQGSSSPEEJ-NWDGAFQWSA-N 378.350 4.052 0 40 GIAB CCOc1ccc(NC(=O)CSCc2cc(=O)c3cccc(C)c3[nH]2)cc1 33063960 DPATYVNXMJEGCL-UHFFFAOYSA-N 382.485 4.107 0 40 GIAB O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S 35648725 UREWGGZALVYKNF-YVGNARHYSA-N 389.885 4.367 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)c3c(C)nn(C)c3n2)cc1 36613266 IUEFMZJAXIZJEC-UHFFFAOYSA-N 390.418 4.344 0 40 GIAB CCOC(=O)c1cc(NC(=O)CCc2ccc(OC)c(OC)c2)ccc1Cl 38755163 OPVLYNWRFWRCPW-UHFFFAOYSA-N 391.851 4.105 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(F)cc2)CC1 39750321 QJZZUCRHOSZOSR-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB O=C(CN1C(=O)CSc2ccccc21)N(Cc1ccccc1)c1ccccc1 39978241 JTSDLNPYJQIZSW-UHFFFAOYSA-N 388.492 4.359 0 40 GIAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1cccs1 40040786 ZXKSISQLLFKCQD-HNNXBMFYSA-N 397.525 4.469 0 40 GIAB Cc1ccccc1/C=C/c1ccnc2nc(N3CCc4ccccc4C3)[nH]c(=O)c12 40388520 VFYOPEZDFXBFFH-ZHACJKMWSA-N 394.478 4.360 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CCC(=O)c1ccccc1)C(=O)OCc1ccccc1 40488276 XPCBRAUCIUZVLI-LJQANCHMSA-N 397.471 4.286 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)C1 45887269 NQSUINFFIOTADC-AWEZNQCLSA-N 398.846 4.373 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1c(C)cc2nc(NN)sc2c1C 45890266 PUARWAZOMIZKAJ-UHFFFAOYSA-N 390.896 4.178 0 40 GIAB C[C@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)c1ccc2c(c1)CC(=O)N2 46207186 NCZXDBFHPADVGZ-ZDUSSCGKSA-N 388.492 4.499 0 40 GIAB O=C(COC(=O)c1ccc(F)c(Cl)c1)Nc1ccc(Br)cc1 51354035 LYYBPMKLSWEJLW-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB Cc1ccc(NC(=O)NCCCCn2ccnc2)c(OCc2ccccc2)c1 56638401 DEOGEQNPNWSVQJ-UHFFFAOYSA-N 378.476 4.372 0 40 GIAB CC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 57291854 MXQGVMKETWXGAE-UHFFFAOYSA-N 391.500 4.130 0 40 GIAB O=c1[nH]c2ccccc2n1C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 58109682 DIFNCZVJQQASDI-UHFFFAOYSA-N 396.800 4.238 0 40 GIAB CCOC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2cc(F)ccc2F)c1C 58196631 KKLCUHLLHNBABD-LBPRGKRZSA-N 377.391 4.281 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1 58423532 OEEBBNCYWSPAPE-OAHLLOKOSA-N 390.886 4.027 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)cc1 59176064 SQIMQSUSUCZUGE-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)c1C 59176174 KWOURQKZPVSMJU-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3ccc(Cl)cc3)c2=O)c1 67258152 LSZSNRHOIJZFLZ-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB Cc1cccc(Nc2ccc([C@@H]3CCCN(C(=O)c4oc(C)nc4C)C3)nc2)n1 72353344 JVKQCGFJTXXUTF-QGZVFWFLSA-N 391.475 4.153 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)Cc2coc3cc(C)c(C)cc23)cc1C 72427611 SHSNSDSIPJWQGR-UHFFFAOYSA-N 378.472 4.354 0 40 GIAB C[C@@H]1COc2ccccc2N1Cc1nnc(-c2ccccc2Br)o1 78950497 OXGOXDUBFYLUGE-GFCCVEGCSA-N 386.249 4.287 0 40 GIAB CCC[C@H]1CCc2nc(NC(=O)c3cccc(C[S@@](C)=O)c3)sc2C1 84740819 YNRISUSPIVHBCO-CANCMXDXSA-N 376.547 4.179 0 40 GIAB COc1cc(C(=O)NCCc2ccc(Cl)cc2)nc2c(F)cc(F)cc12 95471759 RDDYWQPARSOHAI-UHFFFAOYSA-N 376.790 4.148 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100451014 ALZURDLNRXEGPN-HKUYNNGSSA-N 385.467 4.167 0 40 GIAB C[C@H]1CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C2=C(O)C1 102602480 DOOBKNCXYQNIFX-WJWGPLDTSA-N 384.308 4.493 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 222502249 CAAQWOADXXTCTH-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223149698 WMYJXNIAWOAQRM-GOSISDBHSA-N 393.314 4.089 0 40 GIAB COc1ccc(OCc2cc(C(=O)NCCc3ccccc3)ccc2OC)cc1 224262952 DARVVGCDYLQLEX-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)/C(=C/c3ccco3)c3ccccc3)ccc21 225022292 DOKPRYXUFWRYCL-GHRIWEEISA-N 376.437 4.372 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444674 JKJFWTBKHVRQOD-SFTDATJTSA-N 394.559 4.220 0 40 GIAB C[C@@H]1CCCN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)C1 225737674 BHWPNGNSPBUVIR-QGZVFWFLSA-N 375.582 4.416 0 40 GIAB Cc1nnc([C@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)o1 257288295 PTQPPZXEGZQMCQ-HSZRJFAPSA-N 391.471 4.297 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257320070 VVFPCORDRGMLEY-GOSISDBHSA-N 382.851 4.076 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)cccc3C)C(=O)[C@@H]2C1 408682916 LROCWPOEHKKSKV-PKOBYXMFSA-N 388.467 4.401 0 40 GIAB CC(C)n1cc([C@H](C)NC(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cn1 602315917 ITIUWXRACPTHKB-AWEZNQCLSA-N 392.450 4.056 0 40 GIAB COc1ccc2ccccc2c1-c1cc(CNC(=O)N2CC(CC3CC3)C2)on1 621499277 WASKIYCYWVZRRF-UHFFFAOYSA-N 391.471 4.445 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)NC1CCN(c2ccccn2)CC1 660439031 WOBDGFWTLYJQOW-HXUWFJFHSA-N 378.520 4.214 0 40 GIAB O=C(NC[C@H](O)CCc1ccccc1)N[C@@H]1CC[C@H](c2ccc(Cl)cc2)C1 1682006602 NKLVGWWDRNQIAH-CEWLAPEOSA-N 386.923 4.269 0 40 GIAB Cc1ccc(OC[C@@]2(O)CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)cc1C 2037913014 KNTKLIFPRGEEOZ-OAQYLSRUSA-N 391.870 4.142 0 40 GIAB Cc1nc(N2CCC[C@H](COc3ncccc3Cl)C2)cc(C(F)(F)F)n1 2087131804 VRKIEFADXZGKSJ-LBPRGKRZSA-N 386.805 4.148 0 40 GIAB CNC(=O)c1ccc(Cl)c(NC(=O)c2csc(-c3cccs3)n2)c1 46023656 GAYIZHFMGLPODF-UHFFFAOYSA-N 377.878 4.137 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C 2631731 YNYRGZUEKCEZRD-CQSZACIVSA-N 383.444 4.407 0 40 GIAB CC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1 1381297 PMPFVFAVUHMQAY-GFCCVEGCSA-N 379.309 4.080 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@H](CC)Oc3ccccc3F)no2)cc1 32623966 CCABTLOSWDTHPK-INIZCTEOSA-N 385.395 4.071 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102412887 BOQNATXPGVVNDC-KDURUIRLSA-N 382.504 4.213 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2c(OC)cccc2OC)c1 6592831 RGWCUAGCIJAJQG-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)S[C@@H](C)C(=O)N2 6678956 LXPIXSJTXFEMAY-UGSOOPFHSA-N 393.468 4.042 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)c1C 7612606 QXCGVHMGMAYMQQ-UHFFFAOYSA-N 386.517 4.156 0 40 GIAB CCc1cc2oc(=O)cc(COC(=O)Cc3ccc(OC)cc3)c2cc1Cl 7986889 NEHHNZTWLZZWFP-UHFFFAOYSA-N 386.831 4.303 0 40 GIAB Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 10365047 MTSKWAHQRACWQT-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(O)COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(F)cc2)cc1 8703684 OSSBGMXDXANBAZ-NRFANRHFSA-N 392.386 4.060 0 40 GIAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C)ccc1OCC(C)C 9536480 XLVGLSNDWUOVKI-INIZCTEOSA-N 385.460 4.222 0 40 GIAB Cc1ccc(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)c(F)c1 22915899 VBIIOYCLGJVVLE-UHFFFAOYSA-N 397.519 4.105 0 40 GIAB CCN(CC)CCOC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@@H]1CCCO1 33985950 IEBDTIUHMNLDTC-PKTZIBPZSA-N 383.532 4.453 0 40 GIAB in-vitro O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1ccc(F)cc1 1013098 GZJACVOTKXKEJW-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB Nc1nc(CN2CCc3sccc3[C@@H]2c2cccs2)nc2ccccc12 12550964 CXUJLLYGQXCJME-LJQANCHMSA-N 378.526 4.483 0 40 GIAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2c[nH]c(=O)c(Cl)c2)s1 55040606 NQUJIBQLQANELB-UHFFFAOYSA-N 386.904 4.283 0 40 GIAB Cc1cc(CNCCCn2cnc3ccccc32)c(C)n1-c1ccnn1C(C)C 12536496 IXURIEXNWLKMRS-UHFFFAOYSA-N 390.535 4.401 0 40 GIAB O=c1cc(CSc2ncnc3ccsc23)nc2sc3ccccc3n12 24759287 DRBCYUJOCPARIQ-UHFFFAOYSA-N 382.495 4.206 0 40 GIAB COc1ccc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(C)nc2c1 12556275 RPLMDWDJYNWESX-UHFFFAOYSA-N 395.890 4.168 0 40 GIAB O=C(c1cccs1)N(C(=O)c1cccs1)c1ccc(Br)cn1 12588827 ISKSGDCLBSPDLH-UHFFFAOYSA-N 393.287 4.454 0 40 GIAB Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)c1 25196732 DKURIAAAEGMTMA-QFIPXVFZSA-N 396.575 4.297 0 40 GIAB CC(C)n1c(=O)[nH]c2ccccc2/c1=N\C(=O)Nc1ccc(Cl)c(Cl)c1 101113596 HGBJHYCZCAHZBJ-XQNSMLJCSA-N 391.258 4.350 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@@H]1c1ccncc1 25247603 MHRFRCRMAMNUBN-QGZVFWFLSA-N 382.851 4.081 0 40 GIAB CCCCn1nc(C)c(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1Cl 25250153 RIALGSDXJXJGPY-UHFFFAOYSA-N 397.910 4.451 0 40 GIAB O=C1/C(=C\Nc2ccncc2)c2ccccc2C(=O)N1c1ccccc1Cl 102305372 KZDXKJYRIKOWOX-LGMDPLHJSA-N 375.815 4.375 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C1(c2ccccc2)CCC1 25829608 PPJVXFGCTPLHQI-UHFFFAOYSA-N 397.828 4.404 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2cc(C)ccc2C)cc1 26047568 GWHCYVXKSOVTEI-UHFFFAOYSA-N 393.512 4.100 0 40 GIAB CCc1cccc2c(C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)c[nH]c12 57312648 DHAKZBGZTUICME-UHFFFAOYSA-N 395.547 4.028 0 40 GIAB C[C@H](NC(=O)c1ccccc1Br)[C@@H](c1cccs1)N1CCCC1 3211562 ASTNGCCWOFJSOJ-GUYCJALGSA-N 393.350 4.466 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1 12607090 PSGFVTMNDCDANC-UHFFFAOYSA-N 381.457 4.124 0 40 GIAB CC(C)c1ccc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1 27021925 FZCPJGOAEPWONS-LWINHUFBSA-N 379.510 4.054 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1C 27161224 FUSHZGVVCJLSDS-GOSISDBHSA-N 384.476 4.184 0 40 GIAB Cc1cccc(COc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)c1 59316159 ZEKXIDGNPJXTDH-HMAPJEAMSA-N 398.487 4.344 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)c1cccs1 10137913 XJFSCPWHRDQGGX-MEBBXXQBSA-N 385.316 4.500 0 40 GIAB COc1ccc(N(C(=O)c2ccc(OCC(F)(F)F)nc2)[C@H](C)C2CC2)cc1 58159866 MIZVFXVBDDNCRD-CYBMUJFWSA-N 394.393 4.477 0 40 GIAB COc1ccc(CCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 20460984 DYSGSASCCMALQY-UHFFFAOYSA-N 383.469 4.009 0 40 GIAB COc1ccc(-c2c(C)oc3cc(OC(=O)C(C)C)ccc3c2=O)cc1OC 2101626 BMIDRXHNNPILJW-UHFFFAOYSA-N 382.412 4.347 0 40 GIAB biogenic CCOC(=O)N(C)Cc1nc2ccccc2n1Cc1c(F)cccc1Cl 10381645 QNKHXMMOSATJLT-UHFFFAOYSA-N 375.831 4.465 0 40 GIAB Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc(=O)c2cc1C 28288417 ZUZNQDUYMRGGKJ-GOSISDBHSA-N 398.890 4.096 0 40 GIAB CCCCOc1ccc(NC(=O)COc2ccccc2OC)c2cccnc12 28293287 XBYJNOHGWILYMK-UHFFFAOYSA-N 380.444 4.440 0 40 GIAB O=C(c1ccco1)N1CCC[C@@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306137155 QMXJXHNVLQXPHC-OAHLLOKOSA-N 378.457 4.071 0 40 GIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC(C)(C)C 12799803 OUDCECKTDIMNOD-UHFFFAOYSA-N 396.553 4.023 0 40 GIAB C[C@@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2320759 WLEXYIQYYIXZDB-QGZVFWFLSA-N 378.472 4.111 0 40 GIAB O=C(OCc1cc(F)cc2c1OCOC2)c1ccccc1NCc1ccco1 11330299 IBRXYAXAABCFGP-UHFFFAOYSA-N 383.375 4.254 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(OC(F)F)c(OC)c3)sc2c1 3479194 LEPBRCBRMVNHIZ-UHFFFAOYSA-N 380.372 4.167 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)s2)cc1 3461460 IIUUHPSLMRPJIL-KBPBESRZSA-N 390.578 4.441 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12971351 LTJQMDQWZWXCNM-MHZGPWMTSA-N 394.515 4.035 0 40 GIAB CCc1c(C)sc(NC(=S)Nc2c(C)nn(CC)c2C)c1C(=O)OC 17077842 KEOQIMDUWYTHBO-UHFFFAOYSA-N 380.539 4.048 0 40 GIAB O=C(NC1CCCCC1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 4085350 HXVRWQIBTABCIW-GMAHTHKFSA-N 399.494 4.087 0 40 GIAB biogenic O=C(c1cc(F)c(F)c(F)c1F)N(Cc1cccc(F)c1)C[C@@H]1CCCO1 64963313 WAIWRATXBIAPMD-ZDUSSCGKSA-N 385.332 4.204 0 40 GIAB COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1 13897132 CHUNVOIGNAQTFA-SXGWCWSVSA-N 375.833 4.252 0 40 GIAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2F)cc1 6220157 SMKJVSQNXFFVDJ-UHFFFAOYSA-N 389.448 4.209 0 40 GIAB Oc1cc2ccccc2cc1-c1nnc2c3cnn(-c4ccc(F)cc4)c3ncn12 5340875 NCQKUORFWATFQG-UHFFFAOYSA-N 396.385 4.128 0 40 GIAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21 4525624 KARNKDHEYKIMBZ-QFIPXVFZSA-N 377.465 4.064 0 40 GIAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 4554889 GHZNZLLQZZUDAB-DEOSSOPVSA-N 377.484 4.173 0 40 GIAB CCc1ccc2c(c1)[C@@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C 5454880 ZNKDMIBRUMIABU-DEOSSOPVSA-N 380.451 4.369 0 40 GIAB CCCCN1CN(CCc2cc(C)ccc2OC)Cn2c1nc1ccccc12 6585830 NARCFXNWRSTPIO-UHFFFAOYSA-N 378.520 4.433 0 40 GIAB CC(C)CCNC(=O)[C@H](C)Oc1ccc(Br)cc1Br 4659267 HMYMWMRMAPAQEK-JTQLQIEISA-N 393.119 4.141 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2cc(OC)c(OC)cc2C)c1 14712157 DMLGAPLPBPHBIJ-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 408619186 GNGIZTVXRQNSEU-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1 4918472 CSNIVJKAKGFRPC-VOTSOKGWSA-N 380.227 4.197 0 40 GIAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1sc2ccccc2c1Cl 15187038 BSGFUVFDEIPTTM-UHFFFAOYSA-N 386.860 4.445 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1)c1cccs1 15183228 QRWNHIMWGVMKHO-AWEZNQCLSA-N 375.465 4.120 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccccc1 7434684 DFYCCNQJOKEAGT-GOSISDBHSA-N 398.459 4.020 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(C)s2)cc1 8848887 ZVNLHIZCEIUDRA-UHFFFAOYSA-N 391.543 4.242 0 40 GIAB O=C1CN(C(=O)CSC(c2ccccc2)c2ccccc2)c2ccccc2N1 15911676 LFPGDFYEESQNEB-UHFFFAOYSA-N 388.492 4.495 0 40 GIAB C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 68664108 RHDQVTOCBMYRSN-LBPRGKRZSA-N 383.835 4.269 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccccc2CC(=O)OCC)cc1OC 71051254 QTEYQPNBYZFXQQ-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCc1ccc(C)cc1 25147004 KEILRFSTVPQOTM-UHFFFAOYSA-N 389.377 4.138 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1 27916677 CLUKLYNTJYOBRI-UHFFFAOYSA-N 387.480 4.169 0 40 GIAB O=C(N[C@@H]1CCCc2occc21)c1nc(C2CC2)n(-c2ccccc2Cl)n1 84514956 ROSXRYXDFPSPFQ-OAHLLOKOSA-N 382.851 4.199 0 40 GIAB CN1c2ccccc2C(=O)N[C@H]1c1cc(Cl)ccc1OCc1cccnc1 95349907 HOZMXUTXJKUNPA-HXUWFJFHSA-N 379.847 4.192 0 40 GIAB COc1cccc(Cc2nnc(NC(=O)C3(Cc4ccccc4)CC3)s2)c1 79053371 GMFGSBLSGVDCMP-UHFFFAOYSA-N 379.485 4.099 0 40 GIAB FC(F)(F)Oc1ccc(CCSc2nnc(N3CCCC3)n2C2CC2)cc1 95459938 AFFGMSZUCAACKY-UHFFFAOYSA-N 398.454 4.447 0 40 GIAB COc1ccc(-n2cnc3c2[C@@H](c2ccc(O)c(OC)c2)SCC(O)=N3)cc1 95477622 TUHUGAGILFIVKX-LJQANCHMSA-N 397.456 4.019 0 40 GIAB CC[C@H](C[C@@H](C)CO)NC(=O)c1ccccc1OCc1ccccc1Cl 95426720 RLUQYCMHJDJKRU-NVXWUHKLSA-N 375.896 4.446 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(C)cc3C)CC2)cc1 9985531 BIHHWBQYVFSQOU-DHZHZOJOSA-N 377.484 4.447 0 40 GIAB COc1ccc(-c2cnc3cc(-c4ccc(Cl)cc4)nn3c2N)cc1OC 21728679 GDQVJDNNJRFPCY-UHFFFAOYSA-N 380.835 4.316 0 40 GIAB c1cncc(-c2ccc3c([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)ncn3c2)c1 306128531 HCYUPPBNCDHWTR-FQEVSTJZSA-N 398.466 4.462 0 40 GIAB COc1cccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1 35325513 LGKOGYXEYLPWMQ-MRXNPFEDSA-N 396.830 4.312 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306131604 KJSZVKYDUOSNIS-OAQYLSRUSA-N 397.482 4.120 0 40 GIAB O=c1cc(C(F)(F)F)nc2scc(-c3ccc(Br)cc3)n12 3849194 DCGDWXACXCHXIQ-UHFFFAOYSA-N 375.169 4.204 0 40 GIAB biogenic CC(C)(C)OC(=O)n1ccc2c(Br)c(Br)ncc21 2362803801 MTEXSBIAXNOOLZ-UHFFFAOYSA-N 376.048 4.345 0 40 GIAB CCOc1ccccc1CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 216314906 ZFNVMORPDQTINB-UHFFFAOYSA-N 383.469 4.356 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Cc2ccccc2-c2ccncc2)(C(=O)O)CC1 77010603 LDJIIHWXHNJGNK-UHFFFAOYSA-N 396.487 4.393 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225165639 RIZSXOBMNBJPHS-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCCOCC)c1ccccc1 223345256 FMMDCCSYRDZQQT-HSZRJFAPSA-N 396.531 4.099 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2ccc(C)cc2)ccc1Cl 225388515 JVHBUDRNEUVLID-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224302569 DCNKNQBBQIXNRI-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 225199980 FDRCMTLPFHKAPA-GOSISDBHSA-N 384.495 4.010 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCC1(c2ccccc2)CCOCC1 224467382 DPTKUBRDMOFINV-IBGZPJMESA-N 387.907 4.362 0 40 GIAB CCOc1ccc(C(=O)NCc2ccco2)cc1COc1cccc(OC)c1 224585772 UWHXCLLQBPLQTB-UHFFFAOYSA-N 381.428 4.196 0 40 GIAB Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(NC[C@H]2CCCO2)n1 40556439 XQDSGYVVXFYFJN-LLVKDONJSA-N 380.539 4.151 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1cc(C)c(Br)c(C)c1 225037887 VZACNEUHRGGONM-AWEZNQCLSA-N 392.293 4.331 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224313676 AJMIJFYCYAYQIJ-AWEZNQCLSA-N 394.924 4.002 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224260576 LARDXIBSNYOOIT-HSZRJFAPSA-N 394.559 4.434 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223270153 IURJPHFIJRDICS-IBGZPJMESA-N 398.522 4.319 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225132115 FJJUPMYHKXZMFY-NRFANRHFSA-N 384.495 4.010 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OC 44849335 ZTTXCEGYAQEFMA-OAHLLOKOSA-N 391.895 4.264 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 225461210 AVYIGGLKZIEGBR-UGKGYDQZSA-N 380.532 4.341 0 40 GIAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225516690 KYUMHFMDJRBXIP-IBGZPJMESA-N 398.572 4.170 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)NCc1ccc(Cl)cc1Cl 225722213 RNEOIJKADLLKJB-UHFFFAOYSA-N 395.673 4.278 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(Cn4ccnc4)cc3)ccc21 225180433 LXGJQVXMEQHEOT-UHFFFAOYSA-N 392.484 4.141 0 40 GIAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 223794146 KFUMAHBVLOPMCR-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)C1 225002828 WWJQMEFHLXSRKE-LJQANCHMSA-N 393.531 4.007 0 40 GIAB Cc1ccc(NC(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3)C2)cc1C(=O)N(C)C 583061648 AFNPLZUJSYIBPS-SJLPKXTDSA-N 383.467 4.294 0 40 GIAB O=C(c1ccc(F)c(Cl)c1)N1CCCN(c2cc(-c3ccccc3)n[nH]2)CC1 98211529 IWRCMRAMROCOME-UHFFFAOYSA-N 398.869 4.222 0 40 GIAB CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 244160200 UXLVSMZSEXRPNX-UHFFFAOYSA-N 384.863 4.034 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@H]2CCCN2C(=O)Cc2ccccc2F)n1 257256983 KNPXLPWXQHEYTM-HXUWFJFHSA-N 394.450 4.102 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)cc1 257201479 AHVUPQJBSAHOHL-NRFANRHFSA-N 394.446 4.455 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1 5204151 ANCQELJFINCYTH-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(Cl)cc4)nnc3c2c1 5519341 IVWWURGCBMFSRT-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB COc1ccccc1NCCC(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5658856 XOLJPGFGXGQYGW-SQGPQFPESA-N 391.508 4.044 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1ccc(F)cc1Br 13021877 FOLHBAPDLNHVKB-QHHAFSJGSA-N 393.208 4.116 0 40 GIAB Cc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)C[C@H](C)O3)c2ccncc2)cc1C 19213558 CQXPBJNPMFMKOY-BVZFJXPGSA-N 386.495 4.470 0 40 GIAB Cc1ccc([C@H]2CCCN2C(=O)c2cc(C(C)(C)C)n3ncnc3n2)cc1C 19213834 ZEYSQKAQPDKPKT-GOSISDBHSA-N 377.492 4.016 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccccc2-c2cccc(C)c2)(C(=O)NCC)C1 19501053 PNJMUVMNWLISMO-RUZDIDTESA-N 392.543 4.359 0 40 GIAB Cc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1 19700268 DNCGCMXMBVRDPF-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB COc1ccc2c(c1)c(C[C@H](C)NC(=O)Cc1cccc3cccnc13)cn2C 19716231 KTHJYGRYNKIVQB-INIZCTEOSA-N 387.483 4.025 0 40 GIAB COc1cc(Cl)c(NC(=O)CCc2nc(-c3cccs3)no2)cc1OC 23054266 OAUWAALZVLNCOF-UHFFFAOYSA-N 393.852 4.040 0 40 GIAB CCOc1ccc(-c2nnc(SCC(=O)N3CCCC[C@@H]3CC)o2)cc1 2720330 NJBSCWSITLJIBS-HNNXBMFYSA-N 375.494 4.019 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)c1 4164088 HORGXKCSXBGOAX-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB COC(=O)c1ccc(Cn2c(-c3nnc(CC(C)C)o3)cc3ccccc32)o1 7453382 WRBXSHDHAXFNAF-UHFFFAOYSA-N 379.416 4.318 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 9134774 NHLYVRKWBIMECO-UHFFFAOYSA-N 390.395 4.314 0 40 GIAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)ccc(Cl)c3s2)on1 11693202 WDKJGBIMCDKCDT-LBPRGKRZSA-N 391.880 4.380 0 40 GIAB Cc1ccc2nc3sc(Nc4ccc(Br)cc4)nn3c(=O)c2c1 17121818 JGDZWEUWRQZXFC-UHFFFAOYSA-N 387.262 4.119 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1cccnc1 6831702 HUAPPQPAINLAPW-UHFFFAOYSA-N 397.481 4.243 0 40 GIAB CCOc1cc(S(=O)(=O)N(CC)C2CCCCC2)ccc1Br 9061953 GWLFHTSJZKXFDE-UHFFFAOYSA-N 390.343 4.191 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)N(C)C)cc3)n2)c(C)c1 102848753 GKNBUDLCSJJNTG-UHFFFAOYSA-N 379.485 4.381 0 40 GIAB CCCn1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c2ccccc21 10477552 CJMAPQQYRUJJLX-UHFFFAOYSA-N 391.500 4.217 0 40 GIAB Cc1cnc2c(S(=O)(=O)N(C3CC3)[C@@H]3CCc4ccccc43)cccc2c1 40155802 ZIUHIGKFDXDSDE-HXUWFJFHSA-N 378.497 4.384 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1 40140046 VJTGRPPAENHUQR-UHFFFAOYSA-N 388.471 4.352 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1OC 30699933 HRSGLXXXMPLBIU-GOSISDBHSA-N 392.455 4.040 0 40 GIAB COc1ccc(Oc2ncc(CN3CCN(c4ccccc4)CC3)s2)cc1 20218616 LRSXOQZHZBWFGI-UHFFFAOYSA-N 381.501 4.266 0 40 GIAB CCn1c(=O)n(CC)c2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21 32099540 JFXVNTYSVQSWIX-UHFFFAOYSA-N 381.520 4.388 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccco2)c1 45987683 GOUUIZXJRDKHKS-CRAIPNDOSA-N 385.464 4.249 0 40 GIAB CN(Cc1ccc(Br)s1)C(=O)c1ccccc1OC(F)F 45906164 RIXIFHCXPYJMTI-UHFFFAOYSA-N 376.222 4.384 0 40 GIAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)CCc2ccccc2)cc1 666569 BMTMFCADXODTKK-FQEVSTJZSA-N 390.405 4.178 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(OC)ccc2OC)c2ccccc2)cc1 7989332 SYIBKYWIXGVQPD-QFIPXVFZSA-N 377.440 4.232 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(C)c4)C3)n2)cc1 1362696 BBGVOQGSYYDXPE-SFHVURJKSA-N 377.444 4.073 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)NC1CCCC1 1381398 USHYSWVUFLAFKY-UHFFFAOYSA-N 383.492 4.375 0 40 GIAB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 4083898 VUVNLXFEGKNTAK-LHZXLZLDSA-N 375.509 4.157 0 40 GIAB biogenic O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1 4092909 BTKXGVWUFXEHKQ-UHFFFAOYSA-N 387.483 4.031 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)[C@@H]1COc2ccc(Cl)cc2C1 32848173 HUVOFLKBMLUFNW-ZDUSSCGKSA-N 385.769 4.106 0 40 GIAB COc1ccc([C@@H](NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)c2ccccc2)cc1 4523734 KCRUOQLEMKBFBG-VSKRKVRLSA-N 393.483 4.348 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccccc2OC)cc1 6630420 NLTLORBUIPKFSO-UHFFFAOYSA-N 390.439 4.114 0 40 GIAB COc1cccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1 6679171 PYDDQNXLVTYWPI-ORAYPTAESA-N 397.475 4.492 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3 8339551 YGQLPXAUAXPFCQ-UHFFFAOYSA-N 399.541 4.088 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1 102865084 IWLFKASYNPUWSE-SNTCSEMISA-N 384.520 4.331 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1ccc(Br)cc1 8388197 YQPFUMMGVVSYQD-UHFFFAOYSA-N 398.304 4.111 0 40 GIAB O=C(NCCSCc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 9063574 CXQWGSAUFUFVKU-UHFFFAOYSA-N 386.536 4.087 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)N[C@@H](C)CCc2ccccc2)no1 22828309 TWFDVMZUYDDEKC-HNNXBMFYSA-N 381.501 4.421 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1 845389 RVAHHWBKHOEJEP-UHFFFAOYSA-N 375.215 4.221 0 40 GIAB C=C/C=C(\C=C/C)C1(CNC(=O)c2ccc(OCC)c(OC)c2)CCOCC1 26808189 CGKFCVYQCUFYEF-RYSCCRRDSA-N 385.504 4.309 0 40 GIAB CC(C)N(C(=O)CSCc1nnc(S)n1-c1ccccc1)c1ccccc1 26475773 FKEMRBFYBKQUIN-UHFFFAOYSA-N 398.557 4.231 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1ccccc1 18135797 YHPZNDORXJAAFE-NRFANRHFSA-N 397.496 4.381 0 40 GIAB O=C(c1ccccc1)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 1457800 SWQGVKXNOSTTME-QHCPKHFHSA-N 390.527 4.020 0 40 GIAB Cn1nc(C(F)(F)F)c(CNC(=O)c2cccs2)c1Oc1ccccc1 1402142 PSIMQTCCDVBJDG-UHFFFAOYSA-N 381.379 4.223 0 40 GIAB O=C(NCCCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)c1ccco1 25898740 ZSTULUMLGOMKME-NRFANRHFSA-N 394.496 4.025 0 40 GIAB Cc1ccc(Nc2n[nH]nc2C(=O)Nc2ccccc2Br)cc1C 57510674 MBRDSMVWUCOBAG-UHFFFAOYSA-N 386.253 4.180 0 40 GIAB COc1ccccc1NC(=O)c1sc2ncn(C3CCCC3)c(=O)c2c1C 35672961 CGBCAGJMIYIPSO-UHFFFAOYSA-N 383.473 4.142 0 40 GIAB Cc1cc(C)c(NC(=O)CNC2(c3noc(C)n3)CCCCC2)c(Cl)c1 57997433 VDFAANTWYGNTEG-UHFFFAOYSA-N 376.888 4.036 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(/C=C/c3ccccc3)c(O)n2)cc1 27300448 IFEVYNMVTFKYSP-JLHYYAGUSA-N 392.484 4.041 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1cc(Br)ccc1Cl 3257064 JGGFHXWFBITVJK-ZANVPECISA-N 389.746 4.286 0 40 GIAB O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCO[C@@H](c2ccccc2)C1 58381375 ZNFGRBXGPXQFSK-GOSISDBHSA-N 390.361 4.280 0 40 GIAB COC(=O)c1cc(OC)ccc1NC(=O)c1cccc(OCc2cccs2)c1 58310067 ORDALKKRPUPWQF-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB O=C1O[C@@H](Nc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccccc21 2205993 FMWADKRWESZYGC-QGZVFWFLSA-N 376.393 4.198 0 40 GIAB CC(C)OC(=O)C[C@H](NC(=O)c1ccc2[nH]cnc2c1)c1ccccc1Cl 10737646 NJRXMTFTDWCORV-KRWDZBQOSA-N 385.851 4.029 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Nc2ccc(NC(=O)C3CC3)cc2)cc1Cl 10842401 KPLHRFJPIWDPTN-GFCCVEGCSA-N 387.867 4.136 0 40 GIAB CCCCSc1nc(NCCOC)c2c3c(sc2n1)COC(C)(C)C3 2418815 FMTHLFDTXFGGBH-UHFFFAOYSA-N 381.567 4.493 0 40 GIAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SC)nc2s1 11307643 JSZZWPZJIAUWLZ-UHFFFAOYSA-N 390.530 4.002 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccccc3O)c2)cc1C 12769306 RRRDXSTYLDSHDU-UHFFFAOYSA-N 396.468 4.062 0 40 GIAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNC(C)(C)C 12808557 MVTWQIKTTSGZRX-UHFFFAOYSA-N 380.897 4.182 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2C)c1 12819063 JQGWFVKXTCPKDQ-SFHVURJKSA-N 389.879 4.408 0 40 GIAB O=C(Cc1ccccc1F)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 3420962 SKMYKNAIAPGILL-UHFFFAOYSA-N 376.844 4.071 0 40 GIAB Fc1ccccc1CN1CCC[C@@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 306138848 SJCSFGHTUCZTIO-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB COc1cc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)cc(OC)c1 12937503 ISPQMHSOIGOXQZ-UHFFFAOYSA-N 376.412 4.356 0 40 GIAB O=C1CN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2N1 12945271 WSPMMPYKPIWVHS-SOFGYWHQSA-N 380.753 4.357 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccsc2c1=O 12903206 SAXZGEICNCSGIQ-CYBMUJFWSA-N 387.530 4.214 0 40 GIAB CC[C@@H](CNC(=O)COc1ccc(F)cc1Br)c1ccccc1 12932040 CHWDQMRMVNWDMH-ZDUSSCGKSA-N 380.257 4.277 0 40 GIAB Cc1ccc(NC(=O)[C@H](Sc2nnnn2C2CC2)c2ccccc2)cc1Cl 8342680 ZJLADFFXCFEDHJ-QGZVFWFLSA-N 399.907 4.442 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1F 8310430 ILWKGFXXUBXKCC-LJQANCHMSA-N 384.451 4.071 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)c1C 6147913 BJVBKMLKODQZBP-UHFFFAOYSA-N 398.532 4.294 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nc(-c3ccccc3)n[nH]2)c2ccccc2S1 6178412 VFXREBNSMQSRGF-CQSZACIVSA-N 396.541 4.481 0 40 GIAB Cc1csc([C@@H]2CCCCN2C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)n1 65553710 OBZRVCMGVGGFKO-UXHICEINSA-N 383.561 4.417 0 40 GIAB CCCCCc1c(C)nc(Nc2nc(C)c3cc(OCC)ccc3n2)[nH]c1=O 4643440 LYUIJQOYVJGCQL-UHFFFAOYSA-N 381.480 4.205 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 5603433 HESGFZQXBUIDLV-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB Cc1cccnc1NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1 67183400 PELHOUYOOMXWQJ-UHFFFAOYSA-N 397.544 4.431 0 40 GIAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 8724735 RFPARGKFIFLQHS-HXUWFJFHSA-N 395.890 4.030 0 40 GIAB O=C(OCc1cccc(F)c1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 7557693 FTGQBLQLQOYIQK-UHFFFAOYSA-N 392.382 4.185 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1nc2c(s1)CCCC2 9378287 YZLCIKGUHOHFTI-UHFFFAOYSA-N 395.513 4.134 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1cc(=O)[nH]c2ccccc12 9376855 SFPKJIWBHLUGHQ-UHFFFAOYSA-N 386.436 4.385 0 40 GIAB Nc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1N1CCOCC1 20154084 FCOLAQMXNKIULA-UHFFFAOYSA-N 387.892 4.226 0 40 GIAB COc1cccc([C@@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 72276971 UWGUKMUYBURXGS-CQSZACIVSA-N 391.309 4.398 0 40 GIAB Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 9586453 GAGZCEPFMZBLRF-GOSISDBHSA-N 393.512 4.088 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cn(-c2ccccc2Cl)nn1 83862503 NTLJOPROBFWKIO-UHFFFAOYSA-N 394.784 4.212 0 40 GIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(F)c1 9645777 XBJLNKABZNJILD-UHFFFAOYSA-N 391.445 4.142 0 40 GIAB COc1ccc(-c2nnc(SC[C@H]3CCN(C)C3)n2-c2ccc(C)cc2)cc1 97165090 YAFZTMVKJAAAGW-KRWDZBQOSA-N 394.544 4.295 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCCc1c[nH]c2ccc(F)cc12 79483109 KRWYIDGMUMTSNG-UHFFFAOYSA-N 385.489 4.393 0 40 GIAB CSc1ncc(/C=C/C(=O)Nc2nc3cc(Cl)c(C)cc3s2)cn1 408535403 YORYGKJJLHFANG-ONEGZZNKSA-N 376.894 4.422 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cccs1 20152362 VGMOUHQPDBCBBG-UHFFFAOYSA-N 392.889 4.281 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3Br)o2)C1 27971701 XUMUWKOULOAWIY-ZDUSSCGKSA-N 378.266 4.493 0 40 GIAB COc1ccc(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)cc1 408719497 FIJFZTRHSRXFNI-HDJSHQJTSA-N 399.446 4.242 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(Br)c(C)c1)[C@H]2C(=O)O 35898250 FXSOVLRGNVFBOP-RMHZUWNSSA-N 392.293 4.389 0 40 GIAB Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)c(Cl)c1 408563881 RPJOOTYIXQBMBP-KRWDZBQOSA-N 382.769 4.150 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nccn(-c3cccc(Cl)c3)c2=O)c1 6915391 VMUPXINBZBIJDP-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB O=C(Cc1csc(-n2cccc2)n1)N1CCC(c2nc3ccccc3o2)CC1 35598487 PEUJYXNYYZOGOG-UHFFFAOYSA-N 392.484 4.024 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)C(=O)C[C@@H]32)C1 123368747 FXIBWMJBQIDNKR-DCEKRDNASA-N 390.520 4.072 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349446 ZLIVYKZURBTJOH-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB CC(C)(c1noc([C@@]23[C@@H]4[C@H]5C(=O)[C@H]2[C@@H]2[C@@H]5C[C@@H]4[C@@H]23)n1)c1cccc2ccccc12 556353123 KRBQMUPSQLZSOA-GXUHFGBYSA-N 382.463 4.127 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 136529580 NMMZBARUXDGJMU-ROUUACIJSA-N 394.858 4.356 0 40 GIAB C[C@H]1CCCN(CCCCNC(=O)c2cc(Br)ccc2Cl)C1 46991176 LPBGCROVXAKVCP-ZDUSSCGKSA-N 387.749 4.344 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cc(C)ccc2C)cc1 225720450 AYOVIYIAFMVXND-STZFKDTASA-N 390.439 4.315 0 40 GIAB O=C(O)c1sccc1CN1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 568060681 KKDBMANJIQKPRL-AWEZNQCLSA-N 387.436 4.015 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 222610754 JCIDOOAQQSHHTO-NZQKXSOJSA-N 394.559 4.302 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCCCN2c3ccccc3C[C@@H]2C)c1 224107809 BWWRJJWCUBRJLD-IBGZPJMESA-N 380.532 4.455 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C)cc2)cc1 223980490 SQDJNMGAUWOFTD-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOc1ccc(C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1OCC 225063278 JAOUJGNJQBHUNF-UHFFFAOYSA-N 387.476 4.210 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)ccc1N1CCCC1=O 224000164 GXRFFKLAVOCOFS-KRWDZBQOSA-N 392.499 4.407 0 40 GIAB CNc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCCCC2)ccn1 141577794 UPQHILVMHLHNQT-LJQANCHMSA-N 386.927 4.124 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 96053049 YLRBLRAGNNWXIT-OAQYLSRUSA-N 391.559 4.361 0 40 GIAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CC[C@H]4CCCC[C@@H]4C3)ccc21 248182970 ZVLDYBPIXGANQJ-JMUQELJHSA-N 384.564 4.167 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 253609833 RUDATBOHQWOJDD-NWUFMNAQSA-N 392.580 4.478 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3Cc3ccncc3)N21 260783841 UIXMXUABUPZMET-UIFIKXQLSA-N 389.528 4.306 0 40 GIAB O=C(N[C@@H]1CCc2cc(O)ccc2C1)N1CCC(c2ccc(F)c(F)c2)CC1 683710420 CIIBZLLKSOQIBT-GOSISDBHSA-N 386.442 4.117 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 36876168 KMHZWAOZJYJENV-NRFANRHFSA-N 396.462 4.147 0 40 GIAB O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@@H](C3CCC3)C2)cc1 668454250 WSYUZUIQSJVWIL-OAQYLSRUSA-N 391.515 4.313 0 40 GIAB COC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1 2297627 ZHLXMOCANFFGJO-HKWRFOASSA-N 384.435 4.275 0 40 GIAB aggregator Cc1ccc(-c2csc(NC(=O)Cn3c(=O)sc4ccccc43)n2)cc1 5001153 IYPAQPVFVWMNFX-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O 13713589 NZXCXDJWILPYAT-IBGZPJMESA-N 388.533 4.049 0 40 GIAB C[C@@H](NC(=O)c1nn(C(C)(C)C)cc1Br)c1cccc(F)c1F 613169120 NLQWYYWMUFSRAK-SECBINFHSA-N 386.240 4.170 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccccc1-c1ccc(C(=O)O)o1 226354957 VZWQXVHLSUUYEB-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)Cc2ccc(F)cc2)cs1 25059748 WLRUNZWQJJUORW-UHFFFAOYSA-N 388.489 4.150 0 40 GIAB CC(=O)N1CCCCN(Cc2ccccc2Cl)CCOc2ccccc2C1 2037985335 GNUJOTARBNPLNR-UHFFFAOYSA-N 386.923 4.363 0 40 GIAB CCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1 4087403 FOAZHIJDBRELEN-UHFFFAOYSA-N 388.537 4.224 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccccc1 5375147 REHVWAOXNMXHON-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1 9035751 NJEPZGLCOLDZCC-UHFFFAOYSA-N 380.488 4.267 0 40 GIAB CC(C)c1nnc(-c2cc3ccccc3n2CC(=O)N2CCc3ccccc32)o1 15881489 URMJCLPNTIMVLT-UHFFFAOYSA-N 386.455 4.404 0 40 GIAB O=C(NC[C@H](c1ccco1)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1 585146672 AYKPWPKTQSXIKV-GFCCVEGCSA-N 392.839 4.020 0 40 GIAB Cc1ccc(C)c(NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCOCC2)c1 23182182 BYQUCLIJNMMBOX-VQIMIIECSA-N 389.590 4.113 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OC[C@H](O)COc3ccccc3F)cc2)c1 27214327 RMXRAFLEUIORKM-IBGZPJMESA-N 395.430 4.205 0 40 GIAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCC4)c23)C1 1377278 CFRVEWLTOFDTTG-LBPRGKRZSA-N 387.574 4.408 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)c1C 1379190 MPEGCPLYXRDHJY-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 3167083 GAIJNYNZFINWMA-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CCOc1c(Br)cc(/C=C2/C(=O)N(C)c3ccccc32)cc1OC 3517175 NMHZKBMKFQRFIV-NTEUORMPSA-N 388.261 4.373 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C)cc2-c2nc3ccccc3[nH]c2=O)cc1 4320263 QHSJHVZXBDFXGJ-UHFFFAOYSA-N 385.423 4.159 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc2cc3c(cc2s1)OCO3 4348497 SILMLKQMQBVLBE-UHFFFAOYSA-N 397.239 4.349 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1 4348515 BBSBKNZZWZTMBF-UHFFFAOYSA-N 391.246 4.098 0 40 GIAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCC3)c1 4554478 ACHNFYCAWNCDDB-UHFFFAOYSA-N 397.544 4.222 0 40 GIAB CN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc21 4556179 KAPLTBJAIARZEP-HSZRJFAPSA-N 391.854 4.444 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C(C)C)cc1 4736113 NKUDRUUOEOMYQN-ZDUSSCGKSA-N 386.477 4.247 0 40 GIAB CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1cccs1 4997976 HXMDGFMZBFBBDC-UHFFFAOYSA-N 392.546 4.026 0 40 GIAB O=C(c1ccco1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@]12C(=O)Nc1ccccc12 5452260 ZMHFMDZVYSRDNU-UTKZUKDTSA-N 392.798 4.014 0 40 GIAB O=C1CCSc2ccc(C(=O)OCCOc3ccccc3Cl)cc2N1 6000790 RQNWGEWYWCHONA-UHFFFAOYSA-N 377.849 4.010 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc(Br)c2)cc1 6475965 PDIADENIUTWFHR-UHFFFAOYSA-N 389.245 4.147 0 40 GIAB O=C1CSC2=NC(c3ccc(Br)cc3)=C[C@@H](c3ccccc3)N12 6618292 WOMOZYUCPWVJOA-INIZCTEOSA-N 385.286 4.476 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21 6623541 GPIODIITNJAYFA-AWEZNQCLSA-N 375.394 4.193 0 40 GIAB COc1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c(OC)c1 6786764 OBSOVUVGNNPZDM-KRWDZBQOSA-N 397.500 4.089 0 40 GIAB C[C@H](CNC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 7031742 PJVXFQMAPKZFCE-GFCCVEGCSA-N 382.685 4.401 0 40 GIAB CSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(F)cc3)nc12 7599574 JTILRVFORRPDSK-UHFFFAOYSA-N 389.521 4.366 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC[C@@H]2CCCC[C@@H]21 8279672 ZPLYFHFYWQYLGQ-YJBOKZPZSA-N 380.517 4.341 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]1Sc2ccccc2NC1=O 8312101 DYEVQXKEHFILFC-INIZCTEOSA-N 394.418 4.167 0 40 GIAB CCC(=O)c1cc(Br)ccc1OCC(=O)Nc1cccc(C)c1 8326450 MEJCPRZALBQGPM-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(Cl)cc1Cl 8349329 OWJJTQHEOWRCGU-CYBMUJFWSA-N 389.286 4.336 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C(=O)NCc3ccc(F)cc3)cs2)cc1 9317763 DRJZDQPREKUNFY-UHFFFAOYSA-N 384.436 4.165 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1)c1cccc(N2CCCS2(=O)=O)c1 11459409 WGXDEMPZWMEZLR-UHFFFAOYSA-N 392.480 4.146 0 40 GIAB O=C(Nc1ccccc1F)N1CCC(c2ncncc2-c2ccncc2)CC1 12088659 YLWUWCLLACIBEZ-UHFFFAOYSA-N 377.423 4.089 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 12581927 KKLVKWXBOWOORQ-INIZCTEOSA-N 378.234 4.385 0 40 GIAB COc1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1OC 12609277 KKCVGKQBVYKDFD-UHFFFAOYSA-N 391.471 4.495 0 40 GIAB CCOc1ccc(OC(C)(C)C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 12782501 FBRQBELHIMLSOE-UHFFFAOYSA-N 396.487 4.317 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2OC(F)(F)F)N1C[C@H]1CCCO1 12810021 IRWWXDIGDBHUHS-FZKQIMNGSA-N 392.377 4.331 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@@H]3COc4ccccc4C3)n2)cc1F 12901389 UNXIAHBEFWASKF-AWEZNQCLSA-N 384.432 4.148 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3ccccc3Br)cc12 12974118 CWTMGXPZNZYJGZ-VIFPVBQESA-N 378.295 4.197 0 40 GIAB CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1 13132944 JLYMYQNURQIFEQ-UHFFFAOYSA-N 397.906 4.277 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1cnc(SC)n1-c1ccc(F)cc1 15317194 OXFCALUFZWNMCS-CYBMUJFWSA-N 385.464 4.233 0 40 GIAB CC(C)c1ccc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1 15509432 BXBFVYIWQUWYBB-UHFFFAOYSA-N 387.288 4.017 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccccc1 16599681 ZNWLTGACLVMGOR-LJQANCHMSA-N 383.492 4.066 0 40 GIAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1 16752772 NTLZZUHTSKLJPJ-UHFFFAOYSA-N 384.892 4.484 0 40 GIAB CCCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21 17027533 AMWAEYCQOVPXLQ-UHFFFAOYSA-N 380.473 4.185 0 40 GIAB CCc1cc(-c2nnc(SCC(=O)Nc3ccccc3F)n2CC)cs1 17079704 DLRHGRNSFWBAGN-UHFFFAOYSA-N 390.509 4.459 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CCNC(=O)c1cccs1 18124436 QXIWPEOXBPUCHE-UHFFFAOYSA-N 386.561 4.141 0 40 GIAB COc1ccc(CN2CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc1 19081881 PLQGSVHFEFTNAQ-SIKLNZKXSA-N 395.547 4.206 0 40 GIAB CC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1)c1c(C)nn(CC)c1C 19660508 WMHIYRGATLCTEH-KRWDZBQOSA-N 399.926 4.455 0 40 GIAB COc1ccc(NC(=O)COc2cccc(C)c2C)cc1-c1ccc(CO)o1 20144018 QELVAIZDYYCWBB-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(C)c1 20610430 CUHSZTQZVSCYME-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB O[C@@](c1ccccc1)(c1ccc(F)cc1)[C@H](CN1CCOCC1)c1ccccc1 20792786 NAOLDPFPKNQJJY-RPBOFIJWSA-N 391.486 4.178 0 40 GIAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cc(Cl)ccc1Cl 21124787 CAGAEWKQKBLVOS-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(Cc1ccco1)c1ccc(C)cc1)c1cccs1 22279681 QBTRRQWPJFBIME-IBGZPJMESA-N 382.485 4.450 0 40 GIAB Cc1cc(-c2cc(C(=O)Nc3ccc(N(C)C)nc3)c3c(C)noc3n2)c(C)o1 22421297 XDTXIEZXZUEUJF-UHFFFAOYSA-N 391.431 4.121 0 40 GIAB O=C(NCCSc1ccc(Cl)cc1)c1ccccc1OC[C@H]1CCCO1 22459648 CPEQRXPBJFTNPB-MRXNPFEDSA-N 391.920 4.420 0 40 GIAB CC(C)(C)OC(=O)NC1(CNC(=O)Cc2c[nH]c3ccccc23)CCCCCC1 24493433 JYPZMSQBLHPMHS-UHFFFAOYSA-N 399.535 4.444 0 40 GIAB Cc1cc(C)c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1 25407734 CTVDBBSMFKZIBP-UHFFFAOYSA-N 385.939 4.022 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1C 27993861 HNFPOHJEMVQWAA-QGZVFWFLSA-N 399.422 4.379 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccccc2)c1)c1cccc(F)c1 32441986 GOZJEBRBFNNNQE-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB O=C(NCc1ccccc1F)c1cc(Cl)ccc1I 32487840 ZLBRQHRNYHJULO-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB S=c1n(CN2CCC[C@@H]2c2cccnc2)nc(C2CC2)n1-c1ccccc1 32855722 ZMPJMKFXAAJMCG-LJQANCHMSA-N 377.517 4.470 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1 33770524 WFLPBGXGMWSWFU-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2cccc(OC(F)(F)F)c2)cc1 40104647 FBXOEPXEYRCUCM-UHFFFAOYSA-N 384.354 4.137 0 40 GIAB Cc1nc(C(=O)N(C)Cc2ccccc2C(F)(F)F)nn1-c1ccc(F)cc1 43117630 QMZIKUOKBGUIQF-UHFFFAOYSA-N 392.356 4.006 0 40 GIAB COc1ccc(NC(=O)NCc2nc3ccccc3s2)cc1OC(F)F 43994231 NUEUBCZLTWLEAO-UHFFFAOYSA-N 379.388 4.228 0 40 GIAB Cc1cccc(CN2CCC(C(=O)N[C@H](C)COc3ccccc3C)CC2)c1 44852550 XJASJBMDSZIXFG-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB Cc1nn(-c2ccc(C(=O)N[C@@H](C)c3ccncc3)cc2)c(C)c1Br 46145305 YYUHUPAQMNHJBK-LBPRGKRZSA-N 399.292 4.138 0 40 GIAB COc1ccc(-c2noc(-c3cc(-c4ccc(C)c(C)c4)n[nH]3)n2)cc1OC 46914231 VJCWMNFCMVQRSJ-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB Cc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1C 48304277 PHXAZZGOWYMJIV-UHFFFAOYSA-N 384.476 4.229 0 40 GIAB CCCCn1c(SCC(=O)N(C)C2CCCCC2)nc2ccsc2c1=O 57478647 LITITYJEYWSMBU-UHFFFAOYSA-N 393.578 4.141 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)NC[C@@H](O)c3cccc(Cl)c3)o2)cc1 58218473 HHDMLIPHPOAARY-GOSISDBHSA-N 384.863 4.086 0 40 GIAB COc1ccccc1C[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 58508089 AJFQNHVYQHNSCQ-OAHLLOKOSA-N 399.434 4.110 0 40 GIAB Cc1oc(-c2ccccc2)nc1Cn1ccn2nc(-c3cccs3)cc2c1=O 64775009 KCCFZTBTVMFJPT-UHFFFAOYSA-N 388.452 4.236 0 40 GIAB O=C(/C=C/c1cc2cc(Br)ccc2o1)NCC(=O)c1cccs1 67340055 XXEIGMDPDFRDPF-GQCTYLIASA-N 390.258 4.269 0 40 GIAB CCOc1ccc(C(=O)NCCc2nc3ccccc3n2C(C)C)cc1OCC 72288861 WSFHLYBLISEMQM-UHFFFAOYSA-N 395.503 4.387 0 40 GIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)COc2ccccc2)n1 72379023 GRRCRAIRCPUTBA-HXUWFJFHSA-N 390.487 4.133 0 40 GIAB CC(C)(C)OC(=O)C1CCC(N2CCCC[C@@H]2c2nnc3n2CCCC3)CC1 95457084 JMSFUKUTWUYMPM-DAWZGUTISA-N 388.556 4.042 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)n1)N1CCC(OCc2ccccc2)CC1 96013106 USSVBKOGZOTHAE-UHFFFAOYSA-N 379.382 4.314 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)cc1 96114980 KQBKRDOXTBYKAS-SIKLNZKXSA-N 399.402 4.030 0 40 GIAB biogenic CC(C)n1cnnc1-c1ccccc1NC(=O)Nc1cc(CC(C)(C)C)[nH]n1 97117445 ZTOFOXBHEVMXER-UHFFFAOYSA-N 381.484 4.482 0 40 GIAB C[C@H](CCCOc1ccccc1C(N)=O)N[C@@H](c1cc(F)ccc1F)C1CC1 97162376 GUCHTVJBFCKGEI-SPLOXXLWSA-N 388.458 4.352 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)cc1 100251704 NRDVZAZQEPQUAK-QVKFZJNVSA-N 398.532 4.176 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 104125884 VCKSKXSLPZVRNE-SOUVJXGZSA-N 387.911 4.141 0 40 GIAB COC(=O)c1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)c1 219465264 YVGJQHKKIYLZDI-UHFFFAOYSA-N 388.423 4.006 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 222623387 RGPPKKKANGDWGS-GCJKJVERSA-N 398.522 4.133 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223062831 ZPBLPXXDJQYFGK-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB Cc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)cc1 224288186 SWIUZZKWYMANJO-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccccc2)OC1 225914854 QQKUTYDHUXHWLJ-UHFFFAOYSA-N 381.350 4.276 0 40 GIAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)c3cnc(C)nc3C)C2)n1 257218620 DDUXFBPHXPMXRZ-FQEVSTJZSA-N 386.499 4.484 0 40 GIAB CNc1cncc([C@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257245561 IQCGBWSJXUNHAL-OAQYLSRUSA-N 388.471 4.221 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)cn1 257292447 QLNCXLHOELQPKK-GOSISDBHSA-N 379.435 4.128 0 40 GIAB Cn1nc(-c2ccccc2)c2c1[C@@H](c1ccccc1)CN(C(=O)c1ccco1)C2 306125638 CWPKOMWQPABIHO-LJQANCHMSA-N 383.451 4.468 0 40 GIAB O=C(NC[C@@](O)(c1ccoc1)c1ccco1)c1ccc(-c2ccsc2)cc1 390826053 AMHIBCIQSIKVKD-OAQYLSRUSA-N 379.437 4.267 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 409093881 BIJAAYJIDRAWRB-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O)N1CCCCCC1 409200703 IQCCYNSGJFGNLW-RGEXLXHISA-N 394.496 4.279 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@H](c1cccs1)n1cccn1 575614589 XUTGWKOGAMNGGG-LJQANCHMSA-N 376.485 4.187 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@H](Cc2cccc(Nc3ccccn3)n2)C1 585293448 XDAYZGFZBOXMEM-YVNCXZRQSA-N 399.498 4.110 0 40 GIAB COCCc1ccc(Oc2ccc(NC(=O)N3C[C@@H](C)C(=O)[C@H](C)C3)cc2)cc1 666034661 LFBXZRNIAGPXEN-IAGOWNOFSA-N 396.487 4.357 0 40 GIAB Cc1ccc(-n2ccc(NC(=O)Cc3cccc(OCC(F)(F)F)c3)n2)cc1 1537791459 GSUFTHJPFDOYLK-UHFFFAOYSA-N 389.377 4.303 0 40 GIAB CC(C)[C@H](NC(=O)c1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)F)c1ccccc1 1587810865 SBGJTVMNUQNBEO-SQNIBIBYSA-N 388.462 4.411 0 40 GIAB COc1ccc([C@H]2C[C@@H]2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 1614664307 IKPOTTXZMAUTPN-RHSMWYFYSA-N 382.851 4.062 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(c3ncnc4ccsc34)CC2)nn1 1775969400 OTTNQILLPOZWFN-UHFFFAOYSA-N 383.521 4.074 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 1903846642 QEEBRPGZBVVINN-NFFSADEVSA-N 386.532 4.242 0 40 GIAB C[C@H](NC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1)c1ccccn1 2037845464 DWBHKSDHUVLVSU-HNNXBMFYSA-N 380.467 4.254 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(O)cc1 886696 ZEEGWBLBMBPJPE-UHFFFAOYSA-N 388.880 4.055 0 40 GIAB Cc1ccc(C)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 2623145 BZXXWBJHSDQCCF-XMMPIXPASA-N 392.499 4.251 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)c1ccccc1C(F)(F)F 60522805 RXLGZRFOAFKFNR-INIZCTEOSA-N 393.386 4.101 0 40 GIAB CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1 4861140 LYRBNUDAMBTOLP-UHFFFAOYSA-N 399.472 4.084 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1Cl 6205896 XVXXAUPMXZVOOK-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB Cc1cc2sc(NC(=S)NC(=O)Cc3ccccc3)nc2cc1Cl 6826395 YTLXNADPENOJCH-UHFFFAOYSA-N 375.906 4.314 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc1 6826402 SKBQSMYPJVKPHT-UHFFFAOYSA-N 391.905 4.394 0 40 GIAB Cc1ccc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c(C)c1 6916846 FIVTVMNHMBRDPP-QGZVFWFLSA-N 391.558 4.056 0 40 GIAB COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1OC 7368146 SVFJMJWCTPCWGT-UHFFFAOYSA-N 382.938 4.436 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=S)Nc1ccc(F)cc1 7677169 HZOKDLYHJPLFPZ-UHFFFAOYSA-N 383.286 4.426 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccc(Br)cc2)CC1=O 7928330 NWTYCUNAKSTKRJ-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB FC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)c1 2790852 OKZSUJJMKGJDMY-LLVKDONJSA-N 377.363 4.023 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2C)c1[C@@H]1C(=O)Nc2ccc(F)cc21 101642546 WAXMBJUBIVQSOB-GOSISDBHSA-N 378.403 4.308 0 40 GIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 8570749 PLSNGRNQULHADX-CXUHLZMHSA-N 386.860 4.323 0 40 GIAB COc1ccc(-c2noc(CCC(=O)OCc3nc4ccccc4s3)n2)cc1 12262067 WLGGLSPNQLYWGL-UHFFFAOYSA-N 395.440 4.031 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCc2ccccc2)n1C 687295 RGHZSGVUZBZWRU-UHFFFAOYSA-N 394.544 4.202 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCCC1 947259 WRMXDAXXXGNWKF-UHFFFAOYSA-N 392.864 4.411 0 40 GIAB COc1ccccc1NC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1 52927211 AZMRCGMXBKKULH-UHFFFAOYSA-N 379.378 4.401 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(OC(F)(F)F)c1 25707496 MOOJLVRKKPRZSC-MRXNPFEDSA-N 395.381 4.370 0 40 GIAB COc1ccc(C2(C(=O)N3CCC(c4ccccc4)CC3)CCOCC2)cc1 61721370 FYHMLTVKXUPOCF-UHFFFAOYSA-N 379.500 4.150 0 40 GIAB Cc1ccn2cc(C(=O)N[C@@H](c3ccccc3)c3ccc4nc[nH]c4c3)nc2c1 25035331 ODKXREOIXCKWPN-QFIPXVFZSA-N 381.439 4.038 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cc1 28229712 XLYIHTBRFTYPBP-NSHDSACASA-N 379.382 4.257 0 40 GIAB Cc1ccc(-c2cc(C(=O)NOCc3ccccc3)c3c(C)noc3n2)s1 25285753 VIVUHWBNKOXQIK-UHFFFAOYSA-N 379.441 4.430 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3c(-c4ccccc4)nsc32)cc2c1OCO2 35324554 PJNTUUPTGQGMFB-CYBMUJFWSA-N 380.425 4.022 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)s2)cs1 54362811 MCHMCAHISDEIMX-NSHDSACASA-N 376.528 4.320 0 40 GIAB Cn1cccc1[C@@H]1CCCN1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 57331692 RCMFKXHXZRIEPQ-SFHVURJKSA-N 390.512 4.327 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(Br)o1 3227545 BEEZZSVEOLDRHB-DYEKYZERSA-N 387.270 4.203 0 40 GIAB O=C(COC(=O)c1cccnc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 3239536 LHQWGHNZFARHAP-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1OCC 10544000 QWKRYAMTDGLHKT-CQSZACIVSA-N 397.924 4.318 0 40 GIAB Cc1ccc2oc(C(=O)Nc3nc(C)c(-c4ccccn4)s3)cc(=O)c2c1 12638165 BKBANSPEDBKJDZ-UHFFFAOYSA-N 377.425 4.181 0 40 GIAB COc1cccc2cc(-c3csc(-c4cccc(C(=O)O)c4)n3)c(=O)oc12 58366578 OMZJUIDABNAPGT-UHFFFAOYSA-N 379.393 4.290 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c1 58315853 PRXKHITWCCDNCB-UHFFFAOYSA-N 394.402 4.348 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 3380074 JTFUVXMWLFYZBX-UHFFFAOYSA-N 388.748 4.209 0 40 GIAB c1ccc2c(c1)OC[C@H](c1nnc3sc(-c4cc5ccccc5o4)nn13)O2 2362283 TWKBKVCJMYBZGY-MRXNPFEDSA-N 376.397 4.112 0 40 GIAB CCCc1n[nH]c(SCC(=O)N2c3ccccc3CCc3ccccc32)n1 48248555 WMSNMNNYKIJZHE-UHFFFAOYSA-N 378.501 4.313 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2oc3c(Cl)cccc3c2C)cc1 11124281 AACDQAHMDZMOFJ-UHFFFAOYSA-N 385.803 4.393 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2466963 VDIVXQZBKSIHSM-UHFFFAOYSA-N 399.859 4.132 0 40 GIAB O=C(c1ccncc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255195 DDSPOXUQIFLTSJ-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)COc1ccc(Br)cc1 12862915 ZJIVALAGFUFTME-HNNXBMFYSA-N 380.307 4.425 0 40 GIAB COc1ccc(C(C)=O)cc1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3533336 KJVVFWXKINGKJP-UHFFFAOYSA-N 378.211 4.001 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nc2ccccc2c(=O)n1CC)c1ccccc1 12994056 HMMPUKNYPSBMHH-LJQANCHMSA-N 395.528 4.118 0 40 GIAB CCOc1ccc2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c2c1 13068597 HRGSNVJSCWGORV-QGZVFWFLSA-N 381.501 4.248 0 40 GIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCc5ccccc5C4)nc23)c1 48990016 WQZOSCFITSWEKH-UHFFFAOYSA-N 389.480 4.223 0 40 GIAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccccc2)cs1 6097582 YOKSHSKKKKVOBE-CYBMUJFWSA-N 399.545 4.247 0 40 GIAB Cc1ccc([C@]2(O)CN(c3ccc(OC(F)F)cc3)C3=[N+]2CCCCC3)cc1 27299345 CDQPFMIOGGMCIP-JOCHJYFZSA-N 387.450 4.247 0 40 GIAB O=C(Cn1nnc2ccccc21)N1c2ccccc2SC[C@@H]1c1ccccc1 5298506 MVIZOSQFRGCLJW-HXUWFJFHSA-N 386.480 4.312 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccccc1Cl 65610531 CXCJNJVZZHFPIZ-GHMZBOCLSA-N 392.937 4.387 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 7053866 NZEAKLGLNLVFGV-CYBMUJFWSA-N 379.478 4.027 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1C 7050186 JIRQUMJYSPDACY-GOSISDBHSA-N 383.517 4.145 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)cc1 8916004 MPSWBJCUDYFBGI-CQSZACIVSA-N 381.432 4.275 0 40 GIAB Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)n1 15974430 INVJQALBOFMPJQ-UHFFFAOYSA-N 389.290 4.140 0 40 GIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H](C)Oc1ccccc1 7759387 HZUXPNZWFUUEEJ-AWEZNQCLSA-N 385.851 4.206 0 40 GIAB O=S(=O)(c1ccc(-c2csc(-c3ccccn3)n2)cc1)N1CCCCCC1 7845362 DPHHVMCGQYWVKG-UHFFFAOYSA-N 399.541 4.437 0 40 GIAB CCOC(=O)[C@@H]1C(O)=Nc2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 9262191 MFNQPKHTZVDQTI-DLBZAZTESA-N 381.457 4.129 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)CNc1ccc(Br)cc1 9368798 NDUWLCITWJPWPY-UHFFFAOYSA-N 387.233 4.449 0 40 GIAB O=c1c2sccc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1F 67258233 UXIZHJIQHSXMCU-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)NCCc1cccs1 9531005 XQGCXJXIQLGSHU-UHFFFAOYSA-N 399.512 4.154 0 40 GIAB C[C@H](NC(=O)Nc1cnc(Cl)c(Br)c1)c1ccc2c(c1)OCO2 97455770 UXPYSVRTMRCVNI-QMMMGPOBSA-N 398.644 4.109 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1)Nc1nccs1 61719411 QFYCNMOSGOSYGN-LJQANCHMSA-N 392.484 4.129 0 40 GIAB COCc1nc(NC[C@@](C)(O)c2ccco2)c2c(-c3ccccc3)csc2n1 95962004 XDTJODUMAYFUPL-OAQYLSRUSA-N 395.484 4.417 0 40 GIAB CC(C)c1ccc([C@H](CC(=O)O)NC(=O)c2c(Cl)nc3ccccn23)cc1 95989693 UGFUHTGRKNCTIO-HNNXBMFYSA-N 385.851 4.057 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(CSC)cc2)N2CCCC2)cc1 21911894 VGBZIUFMGGZDAL-NRFANRHFSA-N 384.545 4.125 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1Cl 408598262 YNPPTGJXUBIOLE-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 409106815 PJOQVKWFNQOTNX-KXUVPBGPSA-N 391.832 4.198 0 40 GIAB CC[C@H](NC(=O)[C@H](C)Oc1ccccc1Cl)c1ccc(OC)c(OC)c1 219061347 USXCLVQBVIMFEJ-BBRMVZONSA-N 377.868 4.392 0 40 GIAB Cc1cccc(-c2cncc([C@H]3CCCN(C(=O)c4scnc4C)C3)n2)c1 72359707 FNZGBVCQWUYHOG-KRWDZBQOSA-N 378.501 4.237 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)C1 70461371 COXUZKCKNCUNHA-VIFPVBQESA-N 391.210 4.239 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N(CC)Cc1nc(-c2cccs2)no1 219297420 VNVAZFUXOFKXNW-AWEZNQCLSA-N 385.489 4.177 0 40 GIAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(NC(=O)c2cccs2)c1 48356515 GINCMFUJNVDCEI-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB COc1cccc(OCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 80346189 OBABWHAWJKLXAS-UHFFFAOYSA-N 396.516 4.241 0 40 GIAB Cc1cc(C(=O)Nc2cc(C)c(I)cc2C)ccc1N 226269084 OAIZNVRYNFTNMZ-UHFFFAOYSA-N 380.229 4.051 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2C)c1 225200281 HOWWGJOOJMTXGN-QGZVFWFLSA-N 388.533 4.187 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H](c1cccnc1)C1CCOCC1 225619681 BDBCFVKFEAZUNX-FQEVSTJZSA-N 392.421 4.317 0 40 GIAB O=C(NCCc1cnc(-c2ccccc2)nc1)C1(c2cccs2)CCCC1 225592634 UBGDBLDQVZHSKJ-UHFFFAOYSA-N 377.513 4.376 0 40 GIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 223036723 NOTBMZDYILCOMI-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB CN(C)c1nc(N2CCCCC2)ncc1NC(=O)c1ccc(Cl)cc1Cl 224355812 YZQWHZTXTGSNTR-UHFFFAOYSA-N 394.306 4.092 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccccc1C(=O)N1CCCCCC1 222766814 RRNKXBXDLZOQKY-UHFFFAOYSA-N 386.879 4.374 0 40 GIAB O=C(CCc1ccccc1Cl)NCc1nc(-c2ccc(Cl)cc2)no1 220020767 PSQLKGQCXZSAGU-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB Cc1ccc2c(-c3nn4c(-c5c(C)nc6ccccn56)nnc4s3)cccc2n1 227143859 IBDLSMPPXWASJT-UHFFFAOYSA-N 397.467 4.333 0 40 GIAB COc1cccc(CN2CCC[C@]3(CCN(C(=O)NC4CCCCC4)C3)C2)c1 96215702 PHPWCYZUMYYRTL-QHCPKHFHSA-N 385.552 4.025 0 40 GIAB COCc1c(Cl)cccc1NC(=O)N1CCC(c2noc(C(C)C)n2)CC1 585085707 INEJHCKJHCYLSO-UHFFFAOYSA-N 392.887 4.404 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257242262 IBSCVJQNFXIPID-HXUWFJFHSA-N 398.409 4.286 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H](O)c2ccc(-c3ccsc3)cc2)c1 575610097 KEDMZFIWVDWOOS-LJQANCHMSA-N 387.526 4.044 0 40 GIAB CCOC(=O)C1=C(C)NC(c2ncc(C)s2)=N[C@H]1c1ccc(F)cc1Cl 168479263 HBBUYMJIMLHGAE-HNNXBMFYSA-N 393.871 4.172 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@H]2CCO[C@@H](c3nccn3C)C2)cc1Cl 574609911 QWGVNWXTXVKGNZ-XHDPSFHLSA-N 383.279 4.077 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1C 1005990 HUPMWENVBWDPPC-WOJGMQOQSA-N 398.484 4.082 0 40 GIAB O=C(N[C@H]1CCC[C@@H]2[C@H](NC(=O)c3ccccc3)CCC[C@@H]12)c1ccccc1 5053189 DXAWPSINMCXEFR-ZDNVTZCJSA-N 376.500 4.184 0 40 GIAB CCOC(=O)N[C@H](C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C 5952859 VRLPTANBHYYTBN-VIFPVBQESA-N 384.624 4.472 0 40 GIAB Cc1oc(-c2ccc(F)cc2)nc1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1 12193102 ONSUYCCONABIDB-UHFFFAOYSA-N 394.381 4.425 0 40 GIAB CC[C@@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1C 12362787 VFGUTDBZVZHMLM-SFHVURJKSA-N 385.577 4.268 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 13993811 YGUHSYCEDWIFRH-SFHVURJKSA-N 388.467 4.331 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)C[C@@H]1C=CCC1 19017485 VGAKSZCBHTUNFV-SPHCQZIESA-N 380.532 4.128 0 40 GIAB O=C(CCc1ccccc1)N1CCC[C@@H](n2c(=O)oc3ccc(Cl)cc32)C1 19370744 XHCGLVPSUGXCLR-QGZVFWFLSA-N 384.863 4.044 0 40 GIAB CC(C)CC(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 19446662 WXOUJDFYQJEDSB-WMZHIEFXSA-N 383.511 4.336 0 40 GIAB Cc1oc2c(c1C(=O)N1C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]1CCCN3C)CCCC2 19581310 VEJIIGJVTXVHNU-TXTKFYIRSA-N 396.506 4.308 0 40 GIAB CCn1cc(CN2CCO[C@H](c3ccc(Cc4ccccc4Cl)cn3)C2)cn1 19686958 VXIDIVFNGLGRDX-QFIPXVFZSA-N 396.922 4.116 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2)CC1 19700150 MGRBMVURILFHSV-UHFFFAOYSA-N 399.538 4.320 0 40 GIAB Cc1nc([C@H]2CCCCN2Cc2cccnc2)ncc1C(=O)Nc1ccccc1 19766275 ZZFOIBNOCPOQBM-OAQYLSRUSA-N 387.487 4.160 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 6462849 ASTHTXLNUGDKPU-NTEUORMPSA-N 392.908 4.022 0 40 GIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4ccccc4Cl)[C@H]23)cc1 19019369 BEZIIHPTPXWIDU-YMPZKCBVSA-N 398.934 4.328 0 40 GIAB CCOC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 4354131 CFXMBNRLFOTKMP-UHFFFAOYSA-N 382.372 4.025 0 40 GIAB COc1ccc2[nH]/c(=N/C(=O)CSc3nc4ccccc4s3)sc2c1 6887102 SPKXVDBSXKNHFV-UHFFFAOYSA-N 387.511 4.067 0 40 GIAB O=C(Nc1ccccc1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 1775968061 MJZPRUDRKMCYJK-UHFFFAOYSA-N 379.382 4.423 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207013496 AHLJEYQFEGRBMD-OAHLLOKOSA-N 397.500 4.292 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 38678012 QIESHOUZAYFVLG-UHFFFAOYSA-N 396.443 4.352 0 40 GIAB O=C(CSc1ccc(F)cc1)OCc1cc(-c2ccc3c(c2)OCO3)on1 38768226 QFTSWWKWYLLTPD-UHFFFAOYSA-N 387.388 4.045 0 40 GIAB COc1ccc(CCS(=O)(=O)N[C@H](C)Cc2csc3ccccc23)cc1 575622233 YBKSWBGGCXPDQZ-OAHLLOKOSA-N 389.542 4.003 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)OC 15969419 BCURWLYMRHBTNQ-FZKQIMNGSA-N 381.432 4.204 0 40 GIAB biogenic O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1Cc2ccccc2S1 10422281 PVZSABGFKSRUQS-LJQANCHMSA-N 390.512 4.327 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1 40156947 BTWWQBPLAUCRQF-ZWKOTPCHSA-N 397.475 4.303 0 40 GIAB COc1cc(NC(=O)c2cc(C)n(-c3cccnc3)c2C)c(OC)cc1Cl 30586069 KNFBGMMIQGSTMI-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB COc1cc(OC)c(NC(=O)Cc2ccc(Br)cc2)cc1Cl 11601603 SPPLTKLQVIPBII-UHFFFAOYSA-N 384.657 4.301 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3n2CC(C)C)cc1 2619323 YFZQSRGNKXVJHT-UHFFFAOYSA-N 396.516 4.382 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C)cc4)no3)C2)c1 1363490 KEXVZHNHGLLMJT-SFHVURJKSA-N 377.444 4.073 0 40 GIAB O=C([C@@H](Sc1ccccc1)c1ccc(Br)cc1)N1CCOCC1 3215119 RCCVGJCFBMKPBB-KRWDZBQOSA-N 392.318 4.141 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 4130174 XYAWKAXZXMZRJW-ORAYPTAESA-N 388.924 4.431 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 102466033 BUOLYRKSJWPCKR-VFNWGFHPSA-N 396.487 4.071 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)COC(=O)CSc2ccc3ccccc3c2)[C@@H]1C 6824480 FJCSVQZUHSWFGM-YRNRMSPPSA-N 385.529 4.416 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/C=C/c1ccco1 6947854 LBDWNYLIOQJRKR-VHTFBHRDSA-N 386.249 4.252 0 40 GIAB COc1ccc(Nc2cc(N3CCN(c4cc(C)ccc4C)CC3)ncn2)cc1 6793451 MMKQIUMISQDTGL-UHFFFAOYSA-N 389.503 4.172 0 40 GIAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(-c3ccccc3)cc2)CC1=O 7929015 QECSJGGLEAHNMU-LJQANCHMSA-N 387.435 4.321 0 40 GIAB O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104105679 WFNWBCXXSCROFS-RBSKTQHPSA-N 382.929 4.465 0 40 GIAB Cc1ccc(OC2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1C 53016263 SRFFVVYUVXFJLB-QGZVFWFLSA-N 377.488 4.144 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3)C(=O)[C@H]2C1 8472831 JVZRRHYUVAIPJM-AEFFLSMTSA-N 394.858 4.438 0 40 GIAB Cc1cccc(-c2nc(C(=O)NC3CCCCC3)nn2-c2ccc(F)cc2)c1 8476848 WNSQCYDGRQKPTI-UHFFFAOYSA-N 378.451 4.444 0 40 GIAB COc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)c1 712763 BRFBDFGBLNJJRD-VUUXHMSQSA-N 395.458 4.266 0 40 GIAB Cc1cc2sc(NC(=O)CCc3nc(-c4ccsc4)no3)nc2s1 84129179 MBFWTHHEOIKQHC-UHFFFAOYSA-N 376.488 4.349 0 40 GIAB CCOc1cc(/C=C/C(=O)N(C)Cc2cccc(OC)c2)ccc1OC(F)F 23042868 QRJWANRYLGJPHR-PKNBQFBNSA-N 391.414 4.367 0 40 GIAB O=C(NCCCSc1ccc(F)cc1)c1ccc(N2CCCCC2=O)cc1 24857733 DEGJCXCYYJJRPX-UHFFFAOYSA-N 386.492 4.255 0 40 GIAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 108858418 UWLGWJGVHCNACG-HRCADAONSA-N 385.460 4.036 0 40 GIAB Cc1ccccc1-n1ccnc1S[C@@H](C)C(=O)N[C@H]1CCOc2ccccc21 25400302 IWLNHMVHZHDDRO-WMZOPIPTSA-N 393.512 4.301 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(s1)CC[C@H](C)C2 43765058 BRNLHQXZGUCNRY-LBPRGKRZSA-N 392.471 4.252 0 40 GIAB O=C(COC(=O)Cc1coc2ccc3ccccc3c12)NCc1ccc(F)cc1 3279325 FDFVGUJJCOFVRB-UHFFFAOYSA-N 391.398 4.127 0 40 GIAB COc1ccc(N(C)C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)cn1 58270235 ACFGULUJGROUAY-UHFFFAOYSA-N 381.379 4.304 0 40 GIAB COc1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1 2210989 HGAHSFOPBPTYPK-UHFFFAOYSA-N 378.906 4.367 0 40 GIAB CCCc1cc(O)nc(SCC(=O)NC2c3ccccc3-c3ccccc32)n1 11438246 XFJUAMSRDGDKLN-UHFFFAOYSA-N 391.496 4.113 0 40 GIAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCC1=CCCCC1 3426879 CSMAZNJXRSQIAH-UHFFFAOYSA-N 391.682 4.205 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 12918055 AGAGMHMHDQICRI-QZTJIDSGSA-N 382.529 4.353 0 40 GIAB COc1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3n2C(F)F)cc1 8746651 NTXDOPUIJICGIA-CYBMUJFWSA-N 388.418 4.072 0 40 GIAB Cc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1C 4314972 BWZAZJHCLMANQE-UHFFFAOYSA-N 385.265 4.207 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(Br)c1 6315971 IXDPKPXMCXYYDS-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)Cc1ccccc1F 14020293 LQPQPLFNYFWUTL-UHFFFAOYSA-N 390.871 4.215 0 40 GIAB CCCCC[C@H](C)NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 19293069 CVWACUCZURRWQD-JTQLQIEISA-N 375.325 4.213 0 40 GIAB C[C@H](c1nnc(SCCOc2ccccc2)n1-c1ccc(F)cc1)N(C)C 4500391 HDIBKXMEPJEBJI-OAHLLOKOSA-N 386.496 4.200 0 40 GIAB Cc1ccc(C)c(NC(=O)C[C@@H](Cc2ccc(Br)cc2)C(=O)O)c1 5682056 CLKXAEDIRGKHKE-OAHLLOKOSA-N 390.277 4.338 0 40 GIAB CCn1cc(C2N3CC4(C(C)C)CN2CC(C(C)C)(C3)C4=O)c2ccccc21 19322837 WPCZCTZDFANMQP-UHFFFAOYSA-N 379.548 4.159 0 40 GIAB biogenic O=C1S/C(=C/c2cccc(O)c2)C(=O)N1Cc1cccc(Br)c1 15008715 MVTVLKABRWAAAN-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)s1 15365001 FFGVSKFRAGDRKB-UHFFFAOYSA-N 384.954 4.213 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7217081 YPGUEQGOZRQIKG-GFCCVEGCSA-N 386.521 4.041 0 40 GIAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1F 7427838 FJLKWXOXHLQVEK-UHFFFAOYSA-N 397.475 4.327 0 40 GIAB C[C@@H](NC(=O)Nc1cccc2cccnc12)c1cccc(N2CCOC2=O)c1 68653340 RKCHMSZESLKSMI-CQSZACIVSA-N 376.416 4.074 0 40 GIAB Nn1c(SCCOc2c(Cl)cccc2Cl)nnc1-c1cccs1 7985040 RQBXIBRHPWNLFL-UHFFFAOYSA-N 387.317 4.198 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1 8071839 RFXIJXNJUGSHSX-RTBURBONSA-N 393.512 4.227 0 40 GIAB Cc1ccc2nc(CN(Cc3ccc(F)cc3)C3CCCCC3)cc(=O)n2c1 8166005 JAASQRRPPGUDJQ-UHFFFAOYSA-N 379.479 4.477 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1O[C@H](C(=O)NC1CC1)c1ccccc1 8292201 NDDOBMZTDHNGCM-QFIPXVFZSA-N 386.451 4.338 0 40 GIAB CC[C@@H](NC(=O)NCc1ccc(OC)cc1)c1ccc(Br)cc1 8395018 OHRVOICIYDKVJG-QGZVFWFLSA-N 377.282 4.408 0 40 GIAB Cc1ccc(-c2cc3c(SCC(=O)NC4CCCCC4)nccn3n2)cc1 17051504 BUTXSMNEOYIOJN-UHFFFAOYSA-N 380.517 4.246 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(Br)cc3F)no2)cc1 72427598 RNSWPAGSBQWBMD-UHFFFAOYSA-N 389.224 4.482 0 40 GIAB O=S(=O)(NCc1ncc(-c2ccccc2)o1)c1ccc(-c2ccccc2)cc1 84562600 PGGCOBUDBMTTSK-UHFFFAOYSA-N 390.464 4.487 0 40 GIAB CCc1cnccc1C(=O)OCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 95466522 ZGVAOHLPWQOKOO-UHFFFAOYSA-N 398.846 4.031 0 40 GIAB CCOc1cc(CNC(=O)[C@H]2CC=CC[C@@H]2c2nc3ccccc3s2)ccn1 84805128 DKOFILQIZVWJMZ-IRXDYDNUSA-N 393.512 4.456 0 40 GIAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1 79479815 YDUWYTGKFZDNQH-UHFFFAOYSA-N 389.499 4.134 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)[C@@H]1C[C@H]1c1ccccc1 27921168 VGFZEQNYLLLASX-RBUKOAKNSA-N 396.288 4.436 0 40 GIAB Cc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)c1 409251566 PQULJLZWBLKSDC-VCHYOVAHSA-N 398.459 4.426 0 40 GIAB CC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1NCc1ccccn1 67889990 OJLIMRRTLOISQA-VGSWGCGISA-N 377.488 4.396 0 40 GIAB biogenic,in-vitro Cc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\c1ccc(C(N)=O)cc1 67296939 FACAINXBAKQHDS-LCUIJRPUSA-N 397.434 4.325 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 32754164 MBIYYOUPASTVLO-LEWJYISDSA-N 378.472 4.090 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC 30755215 LBFACEONHWYYJR-AWEZNQCLSA-N 377.868 4.230 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N1CC[C@@H](c2ccc3c(c2)OCO3)C1 62189480 LOFGFPUOJBNRMO-CYBMUJFWSA-N 394.254 4.117 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccc(F)cc4)cnn32)cc1 32097030 HJNRPGSCTSNDQL-SFHVURJKSA-N 394.406 4.259 0 40 GIAB Cn1cc(-c2noc([C@@H]3CCN(c4ccccc4Cl)C3)n2)c(C(F)(F)F)n1 565516983 QJYZUJGZAYGNGL-SNVBAGLBSA-N 397.788 4.136 0 40 GIAB O=c1cc(-c2cccnc2)nc2n(Cc3ccccc3Cl)c3ccccc3n12 40484701 PYPQAADPNHAAQG-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCC(C)CC1 225668930 RUYXXRBBICEUDK-UHFFFAOYSA-N 376.541 4.331 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1cccc(Cl)c1 224486675 ZGFYMNZMKUGOMY-IBGZPJMESA-N 389.879 4.227 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c1 225727482 TXVIPXWNEPHXAV-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224676269 GITMLCNDARBEQB-GOSISDBHSA-N 396.506 4.234 0 40 GIAB CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 224813316 CIOAGUAJBGBKGP-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCOc1cc(CNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)ccc1OC 224935435 GHHOFITZFWUCEH-INIZCTEOSA-N 383.488 4.056 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223001473 ZNEDBXPRPOQXHL-JOCHJYFZSA-N 396.531 4.051 0 40 GIAB CN(C)[C@@H](CNC(=O)Nc1ccc(OC(F)F)c(Cl)c1)c1cccs1 43362763 MMBDRGWADNWPSI-LBPRGKRZSA-N 389.855 4.427 0 40 GIAB CN(CC(=O)NCCc1cccs1)c1nc2c(C(F)(F)F)cccc2s1 77196838 AOXUWARLFOWGLO-UHFFFAOYSA-N 399.463 4.172 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223530899 ORJKKMVFMLMTJC-WOJBJXKFSA-N 391.544 4.206 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 95482567 AWVNGOSRUQDKNH-JOCHJYFZSA-N 382.504 4.264 0 40 GIAB O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3nn(-c4ccccc4)nc23)N1 96116864 XYNNWUUWDKPMFK-CQSZACIVSA-N 390.830 4.254 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC(Oc2ccc(Cl)cn2)CC1 96024911 SUMHZAAOCDTJNG-UHFFFAOYSA-N 384.785 4.437 0 40 GIAB COC[C@H]1CN(Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 247822157 DJJMFNATTPEOFW-GOSISDBHSA-N 376.591 4.170 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)ccc2O)O[C@@H]2C[C@H](C)CC[C@H]21 257299526 RQKQAOWTUFPVSJ-UFXVLNHOSA-N 395.927 4.223 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NC1(CO)CCCC1 679314029 LXWBFFJBXSPICR-UHFFFAOYSA-N 398.453 4.467 0 40 GIAB Cc1cc(CN(Cc2ccncc2)[C@@H]2CCCN(Cc3ccccc3)C2)ccn1 621297482 PKMOWTIKSXJDLK-RUZDIDTESA-N 386.543 4.452 0 40 GIAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(OC2CCCC2)c(Cl)c1 55506456 XVXYPGORVDYFQD-UHFFFAOYSA-N 397.862 4.079 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 5542489 SGECWIKTGFSSKQ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cn1 12345487 ZDRURIFMOASTAJ-PMSBKCLSSA-N 387.524 4.132 0 40 GIAB O=C(CCSCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 13688178 RCEMDQPJDXBJBM-KPKJPENVSA-N 380.557 4.168 0 40 GIAB C[C@@H](NC(=O)CCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 15197664 MSEBOEAFMNSXNM-CYBMUJFWSA-N 397.949 4.103 0 40 GIAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2cccc(Cl)c2Cl)CC1 19020583 QREANQFYNSXUFT-FQEVSTJZSA-N 392.330 4.478 0 40 GIAB CC(C)CC(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19446301 MKASUSOUKXRQCF-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB O=C1CCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)C2CCCC2)N1 19713456 RYFGKSQDIKRIIZ-SQNIBIBYSA-N 394.437 4.206 0 40 GIAB Fc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)o3)o2)cc1 19929074 DTHMLVVGKLJFIA-UHFFFAOYSA-N 384.392 4.130 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccc3CN3CCCC3)c(C)nc12 19714385 JAYOHPLBENDTSB-UHFFFAOYSA-N 375.472 4.400 0 40 GIAB CC(C)COC(=O)N1CCC([C@@H]2CCCCN2C(=O)Cc2ccsc2)CC1 2056226505 SKWGCCJQBYTOLU-IBGZPJMESA-N 392.565 4.176 0 40 GIAB CCOc1ccc2cc(-c3nnc(Nc4ccc(OC)cc4)s3)c(=O)oc2c1 856290 BDONYVQGVWPAMN-UHFFFAOYSA-N 395.440 4.462 0 40 GIAB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccco3)nc12 4359475 JIDDOGGKVRBNLJ-UHFFFAOYSA-N 387.505 4.277 0 40 GIAB Cc1nc2cccc(C)n2c(=O)c1NC(=O)CC(c1ccccc1)c1ccccc1 9617139 SVBFNBMZOUNAKN-UHFFFAOYSA-N 397.478 4.472 0 40 GIAB CCOc1ccc(NC(=O)CSc2nccn2Cc2ccccc2OC)cc1 15825611 GDILKUGLMJKSMO-UHFFFAOYSA-N 397.500 4.070 0 40 GIAB Fc1ccc(CN2CCc3c(COCc4cccnc4)cncc3C2)cc1F 2055772829 KJEMKAZPKUXHCB-UHFFFAOYSA-N 381.426 4.030 0 40 GIAB COc1ccccc1OCC(=O)OCc1cc(-c2cc3ccccc3o2)on1 22769019 PFTVMFSSHRVYOS-UHFFFAOYSA-N 379.368 4.219 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccco1)n1cccn1 575614648 ZRXXBMNDOIHTMP-MRXNPFEDSA-N 396.834 4.112 0 40 GIAB COc1ccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1OC(F)F 40120191 APQDPTKSAANTJE-UHFFFAOYSA-N 387.329 4.170 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 40104753 VAPKVZDBKAECLI-MSOLQXFVSA-N 399.516 4.407 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1ccc2c(c1)OCO2 40127988 CNVLUUYSYAPHBL-UHFFFAOYSA-N 383.835 4.052 0 40 GIAB CCc1ccc(-c2[nH]nc3nc(-c4ccc(C(=O)O)cc4)cc(C(=O)O)c23)cc1 20492357 AJRMTRZJIPBKHX-UHFFFAOYSA-N 387.395 4.251 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21CC(O)=Nc2c1cnn2-c1cccc(Cl)c1 20733180 RXNXMAOPHJVJMZ-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB Cc1cc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)no1 2662008 ANPVYOAIHRZIRC-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 16142127 MCWPFTLRRHKWIS-AZUAARDMSA-N 396.512 4.252 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)CCc1ncc(-c2c(F)cccc2F)o1 21381281 OMSDIMUUHXOVCM-ZDUSSCGKSA-N 386.398 4.438 0 40 GIAB CCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)OCC 3243465 BNPLZBQIUBCEHF-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc(Oc2ccccc2)cc1 3363456 JLOCHDPHSSXMFD-OAHLLOKOSA-N 377.396 4.369 0 40 GIAB C[C@H](NC(=O)CCCCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@H]1C2 102624459 MRLNRUXQOYGTBZ-KGIOUCCPSA-N 388.596 4.429 0 40 GIAB CCCCNC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1 4932182 PYGBISQRBFRQCK-UHFFFAOYSA-N 399.466 4.053 0 40 GIAB O=C(Nc1ccc(I)cc1)c1ccc(N2CCCC2)cc1 7382908 CGRLCFVSMPQLDW-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB COc1ccc2oc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c(C)c2c1 7645734 JIDPQJPNMHAOGH-UHFFFAOYSA-N 394.471 4.386 0 40 GIAB O=C(Nc1nccs1)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2787073 OZGKWFYHPXDJQA-UHFFFAOYSA-N 389.362 4.182 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(OC[C@@H]2CCCO2)cc1 33028418 KMDRHNOYUWFBEN-NRFANRHFSA-N 378.472 4.019 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(COCC(F)(F)F)cc1 22192705 RZSNNVSAEDCLGU-UHFFFAOYSA-N 392.377 4.145 0 40 GIAB CCOc1cc(CNC2CCCCCC2)ccc1OCC(=O)NC(C)(C)C 8254403 XOXZVEPVEQHNQQ-UHFFFAOYSA-N 376.541 4.191 0 40 GIAB O=c1[nH]c(CN2CCC[C@@H]2c2cccc(Br)c2)nc2ccccc12 53280240 GLOYYISUEMIISF-QGZVFWFLSA-N 384.277 4.023 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCCCC2)cc1 3109760 GSDREAKFCFHKIX-UHFFFAOYSA-N 382.485 4.473 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1 20453896 USTVAMULQRKVEV-HXUWFJFHSA-N 383.879 4.308 0 40 GIAB Cc1ccccc1[C@H](CC(=O)Nc1ccccc1N1CCCCCC1)NC(N)=O 24473877 DPMLTJGTZQLSOM-FQEVSTJZSA-N 394.519 4.114 0 40 GIAB COC(=O)c1ccc(NC(=O)Cc2csc(-c3cccc(F)c3)n2)c(C)c1 24983717 ODUDEPLFAYKJJA-UHFFFAOYSA-N 384.432 4.225 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1 24924728 YQLHXKUMKHXCDY-UHFFFAOYSA-N 377.416 4.188 0 40 GIAB COc1ccc2nc(C(=O)N3CCC[C@@H]3c3ccc(OC)c(OC)c3)ccc2c1 25617806 XFYPBTPMBSLPCA-HXUWFJFHSA-N 392.455 4.238 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccccc2)CC1 57406064 XALOSUHQJWIQEX-CQSZACIVSA-N 378.303 4.143 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1 3224898 ZHBNJJHKNSNSJT-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 7927157 BUMOQGKOEXGFNM-INIZCTEOSA-N 398.450 4.387 0 40 GIAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1cccnc1 35655255 URUFNVSAVAFDDF-UHFFFAOYSA-N 398.879 4.356 0 40 GIAB COc1ccc(OC)c(CN(CCC(=O)Nc2ccccc2Cl)C2CC2)c1 27605254 ZBLCEPORGTVGBF-UHFFFAOYSA-N 388.895 4.350 0 40 GIAB Cc1cc(C(=O)N2CCc3ccccc3C2)c2c(C)nn(-c3ccccc3)c2n1 27934357 RFYCOMKEASYLCE-UHFFFAOYSA-N 382.467 4.236 0 40 GIAB CC(=O)Nc1cccc(C(=O)/N=c2\[nH]c3ccccc3n2C2CCCCC2)c1 58370971 UVCQXXMTYSCEGH-UHFFFAOYSA-N 376.460 4.174 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1 36479394 HNEKEEDOSDHTSH-GCJKJVERSA-N 396.531 4.335 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)C1(c2ccc(Br)cc2)CC1 28986608 WXSZQBMTUPUWLX-UHFFFAOYSA-N 384.277 4.016 0 40 GIAB CC(C)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 12794580 VTDABHPZDPLJCS-UHFFFAOYSA-N 398.528 4.048 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(Br)cc2)cc1 12737935 KWONTMDMEZKCAN-SFHVURJKSA-N 390.277 4.200 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)COc1cccnc1Br 48312335 GDRYJWOVLWEJKO-UHFFFAOYSA-N 377.282 4.050 0 40 GIAB COC(=O)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)s1 12923566 ZQWWHJLQKXBQEU-MRXNPFEDSA-N 375.446 4.255 0 40 GIAB Cn1/c(=N/C(=O)CSCc2ccc(Cl)s2)[nH]c2cc(Cl)ccc21 63981926 HVIQPROICBMQRH-UHFFFAOYSA-N 386.329 4.235 0 40 GIAB CN(Cc1ccccc1F)C(=O)CNC(=O)c1sc2ccccc2c1Cl 8284672 GQMWAOOURXUYJO-UHFFFAOYSA-N 390.867 4.082 0 40 GIAB Cc1cccc2nc(C(=O)Nc3ccc(OC(F)F)cc3OC(F)F)cn12 49768640 LNXKVFVGCLDGLL-UHFFFAOYSA-N 383.301 4.098 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2C[C@H]1C 20449077 WIGLQVJYKBBCPO-CYBMUJFWSA-N 392.908 4.001 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1 5477588 NWCNSHKBOXIGMN-AWEZNQCLSA-N 381.505 4.121 0 40 GIAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccc[nH]1 6581619 QUGNQBQZWAFHDO-UHFFFAOYSA-N 388.880 4.149 0 40 GIAB CCO[P@@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C 6844574 SZOIYXMDQNPDON-MHZLTWQESA-N 380.388 4.059 0 40 GIAB O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1Cc1cccc(Br)c1 15008718 LILJAPRLITXDDY-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB COc1ccc(-c2csc(NC(=O)C[C@H](NC(C)=O)c3ccccc3)n2)cc1 6999639 YJEBYNBJDRRYPB-SFHVURJKSA-N 395.484 4.025 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)c1ccccc1 5990078 YVFUNTYSNQBQBD-OAQYLSRUSA-N 393.870 4.425 0 40 GIAB CCOc1cccc2cc([C@H](C)NC(=O)NCc3c(C)nn(CC)c3C)oc12 67385348 VYRHNNDNGOFELS-AWEZNQCLSA-N 384.480 4.225 0 40 GIAB CS(=O)(=O)N1CCc2cc(-c3csc(-c4cccc(Cl)c4)n3)ccc21 15525317 GIPIJZSFRQDDCB-UHFFFAOYSA-N 390.917 4.453 0 40 GIAB COc1ccccc1NC(=O)CSc1ncnc2c1oc1nc(C)c(C)cc12 71279071 AEMZBTALKZSTHQ-UHFFFAOYSA-N 394.456 4.127 0 40 GIAB Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NCCc3ccccc3)nc21 9273191 ATBIMPMAOYKGFI-UHFFFAOYSA-N 378.867 4.415 0 40 GIAB Cc1cccc2cc(CN(Cc3cccnc3)C(=O)c3cccs3)c(=O)[nH]c12 9233572 FDUYPEUNSDCMNE-UHFFFAOYSA-N 389.480 4.136 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 9288592 WJSVHCYLFFRCDN-UHFFFAOYSA-N 387.480 4.163 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cn1 72281792 ARWIHIKNWMJHBL-HXUWFJFHSA-N 378.451 4.216 0 40 GIAB C[C@@H](CC(=O)N1CCC[C@@H](CCC(=O)O)C1)c1ccccc1Br 95992039 SLPKPKACCHVCMK-KBPBESRZSA-N 382.298 4.046 0 40 GIAB C[C@H](N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc([S@](C)=O)cc1 95968495 UMXGKTPFBJNJAC-KBUMFOBPSA-N 376.953 4.397 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 409407801 ABKKINHBPBOBJH-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1c(F)cccc1F 408615870 UAYKNYAMSPKWOP-UHFFFAOYSA-N 396.393 4.156 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1cc(C)ccc1C)CC(C)(C)O2 219072685 LEKPDOARWQTMSK-APWZRJJASA-N 383.488 4.498 0 40 GIAB N=c1[nH]c(CSCc2cccc(OCC(F)(F)F)c2)nc2ccccc12 518482727 YEDFOWYNOKQRSK-UHFFFAOYSA-N 379.407 4.417 0 40 GIAB Fc1ccc(-c2noc(CN[C@]3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 548856683 BJWAUNQXLHHNTQ-FQEVSTJZSA-N 387.842 4.021 0 40 GIAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 72345898 ZUTFRVAYTUMVFG-GOSISDBHSA-N 392.478 4.253 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)CC(O)=N2 31819777 IBTUGIPIUVEUHF-SNVBAGLBSA-N 390.230 4.107 0 40 GIAB Cc1nc(CN(C(=O)[C@H]2CCC(=O)c3cccn32)c2ccc(F)cc2)cs1 556103864 NSRZZVQJRBPZNB-GOSISDBHSA-N 383.448 4.143 0 40 GIAB C[C@H](NC(=O)CCc1ncc(-c2ccccc2)o1)c1ccc2c(c1)OCCCO2 31773819 QWEMAMIORPBBTB-INIZCTEOSA-N 392.455 4.313 0 40 GIAB Cc1c(NC(=O)N[C@H]2CCCO[C@@H]2c2ccncc2)cccc1-c1ncco1 565465119 VFSZNALMCQSAHI-RBUKOAKNSA-N 378.432 4.087 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1 33068114 AJLLETYNVGYBPA-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB CCOc1ccc(-c2noc(-c3cn(CC)c4ccccc4c3=O)n2)cc1OC 64960895 GEPQDIQHOZLPLE-UHFFFAOYSA-N 391.427 4.146 0 40 GIAB COCCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@H]1C(C)C 30882797 VKTJFSUJROMQIP-ACRUOGEOSA-N 383.536 4.370 0 40 GIAB biogenic,in-vitro c1ccc(OCCn2nc(C3CCN(C4CCCC4)CC3)c3nccnc32)cc1 72395852 CXNNULQMIYCVNK-UHFFFAOYSA-N 391.519 4.027 0 40 GIAB CN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2C(=O)c2ccccc2)cn1 72214446 FOILFWRDDLXQAT-GOSISDBHSA-N 381.476 4.430 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219371869 ANDWJEHNVVWTIA-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 44851427 YVKSSQIRGCJWLH-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(OC)c2ncccc12 225788535 QNZBHVYVTJXOKE-CQSZACIVSA-N 397.500 4.006 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC 222787377 NDWCMBMVRPLWDD-SFHVURJKSA-N 393.314 4.089 0 40 GIAB Cc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Cl)cc3)s2)cc1 222862711 VUTLTKRWLJYIAA-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224168009 RTXHIYJRTHIKCX-NRFANRHFSA-N 394.559 4.344 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCSC2CCCCC2)c1 225359131 MZCGUUKANODXTK-UHFFFAOYSA-N 377.579 4.166 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224266828 FBUOTYFOUZOFCT-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCCc3ccc(Cl)cc3)ccc2c1 224897033 HRMZXDYMZMWAPJ-UHFFFAOYSA-N 389.904 4.413 0 40 GIAB O=C(NC1CCCC1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96147727 ZQGKGNXPCONZFQ-UHFFFAOYSA-N 387.487 4.090 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4F)o3)C2)n1 257297307 RGSMLMQMKDQHMX-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB CCN(Cc1ccc(OC)c(Cn2ccnc2C)c1)[C@H]1CNC2(CCCCC2)C1 257243790 IIOBHAVQSSOHIW-JOCHJYFZSA-N 396.579 4.135 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3cccc(-c4c(C)noc4C)n3)CC2)cn1 257241023 HWIINMKYADGIKD-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CC2)CC1 257326721 WYINLOQEKXSRJM-UHFFFAOYSA-N 390.527 4.051 0 40 GIAB CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCCN(C(=O)c2cccs2)C1 257237634 HHJWDAZOCXPCAW-ZDUSSCGKSA-N 399.541 4.079 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253609831 RUDATBOHQWOJDD-IEJMSAFSSA-N 392.580 4.478 0 40 GIAB CC(C)(C)C(=O)N[C@@H]1c2ccccc2[C@@H]2CN(Cc3ccc(F)cc3F)C[C@H]12 585109587 XVCKKNSDRGKCBV-IRFCIJBXSA-N 384.470 4.397 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)OCc1nc(N)c2ccccc2n1 61779772 KFKRXUWPZZWZIQ-UHFFFAOYSA-N 391.452 4.306 0 40 GIAB Cc1ccccc1N1C(=O)/C(=C\c2ccc(C(=O)O)cc2)c2ccccc2C1=O 7167985 GIWHQCPCQIUQEI-ZHZULCJRSA-N 383.403 4.421 0 40 GIAB O=C1CCCCC[C@@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 12375497 ZKZMTUVJGSWYTM-JTSKRJEESA-N 383.875 4.224 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14006585 DJZUTEJPTRVOGS-QGZVFWFLSA-N 396.487 4.117 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1CC 14085450 SRINXSAWAQMYMF-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB CCC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1 15798607 DKLPEKCHRBDUOR-LBPRGKRZSA-N 376.250 4.448 0 40 GIAB CN(C)C1CCC2(CC1)CN(C(=O)c1cccc(F)c1)Cc1ccccc1O2 19583932 RGYHAURNOWXZKA-UHFFFAOYSA-N 382.479 4.104 0 40 GIAB COc1ccc(-n2nc(C)cc2NC(=O)c2cc(-c3cccc(F)c3)no2)cc1 19666774 KREPGSWZNRCLSH-UHFFFAOYSA-N 392.390 4.236 0 40 GIAB O=S(=O)(NCc1cccc2ccccc12)c1ccc(Br)cc1 200049229 KMYUOTINQWPPAD-UHFFFAOYSA-N 376.275 4.081 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OC1(CCCC1)O2 9218061 FJEWIQXVGNTQCX-UHFFFAOYSA-N 399.468 4.230 0 40 GIAB COc1ccc(F)cc1COC(=O)c1ccc(OCc2c(C)noc2C)cc1 5312651 VMJCBKWVPPKMBD-UHFFFAOYSA-N 385.391 4.375 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 4853113 XRGCHTNTMUUQEE-UHFFFAOYSA-N 397.475 4.028 0 40 GIAB O=C(c1cccc(Br)c1)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1775975786 NYMHFLZAFAQKAI-GJZGRUSLSA-N 394.700 4.307 0 40 GIAB O=C(c1cc(-c2ccco2)[nH]n1)N1CCS[C@H](c2cc(F)ccc2F)CC1 219309916 HBWYFONVXNQWOY-SFHVURJKSA-N 389.427 4.268 0 40 GIAB O=C(CCSc1ccccc1)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 38712977 RDIKAPCDKXTKFM-UHFFFAOYSA-N 380.513 4.102 0 40 GIAB CCc1nc2sc([C@H](c3ccccc3F)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104814 IWODIQLULLNPOR-DCGLDWPTSA-N 388.512 4.265 0 40 GIAB O=C(Nc1cccc(OCc2ccc(F)cc2)c1)c1cc2ccccc2c(=O)[nH]1 30391802 GECKGBSOBFULMO-UHFFFAOYSA-N 388.398 4.499 0 40 GIAB CCCCn1nc(C(=O)N2CCCCc3ccccc32)c2ccccc2c1=O 40133942 KZOXGAQQPPSPLV-UHFFFAOYSA-N 375.472 4.180 0 40 GIAB Cc1[nH]c2nc(SCc3ccccc3)nn2c(=O)c1Cc1ccccc1Cl 100133733 XUFAELIECXODRZ-UHFFFAOYSA-N 396.903 4.263 0 40 GIAB CCOc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100892717 CRFJWMNCADQGKQ-SFHVURJKSA-N 397.276 4.495 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c1 876041 CLQGFSJBUDTJTI-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CN(C)C(=O)Oc1c(Cl)c(Cl)c(OC(=O)N(C)C)c(Cl)c1Cl 1732682 ZCYZLIFAKYFXQR-UHFFFAOYSA-N 390.050 4.421 0 40 GIAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)cc1Cl 3514482 UUNYJLXEVZTTPJ-GOSISDBHSA-N 385.803 4.478 0 40 GIAB O=C(COC(=O)CCCOc1ccccc1)Nc1ccc(N2CCCCC2)cc1 4297165 GDOXPOORJSULNE-UHFFFAOYSA-N 396.487 4.018 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc(OC)cc1OC 4909709 IAHLPZRLJOZZCU-OAQYLSRUSA-N 395.434 4.188 0 40 GIAB CCc1ccc(O[C@H](C)C(=O)NCc2csc(-c3ccc(OC)cc3)n2)cc1 21785897 SMRCIYSUWJGJOX-OAHLLOKOSA-N 396.512 4.465 0 40 GIAB CCC(=O)c1ccc(OCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1 8391012 GACHCCHDUHMZMQ-AWEZNQCLSA-N 382.485 4.487 0 40 GIAB O=C(COCc1cc(-c2cccs2)on1)Nc1ccc(OC(F)(F)F)cc1 8674047 VFHUUZWJISMVET-UHFFFAOYSA-N 398.362 4.457 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101017665 PCNQEOOTUOHJID-FKBYEOEOSA-N 384.435 4.046 0 40 GIAB Cc1nc(NC(=O)c2cc(-c3cccs3)on2)sc1C(=O)OCC(C)C 21786030 HCEXGTCYSMFOPP-UHFFFAOYSA-N 391.474 4.233 0 40 GIAB COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1 646795 NOCFDFQYZHBTNN-UHFFFAOYSA-N 387.482 4.101 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 22534249 RRUNIJHZKSBPBY-LJQANCHMSA-N 396.531 4.124 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@@H](C)c1ccc(Cl)cc1)cn2C 22237416 LZZUEKOJRRFBJZ-ZDUSSCGKSA-N 384.863 4.082 0 40 GIAB CCN1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1 55008981 PQTBQNRRSGTZNJ-UHFFFAOYSA-N 385.920 4.394 0 40 GIAB CCc1cc(=O)n(CC(=O)N(CC)c2ccccc2)c(-c2cccc(Cl)c2)n1 57527491 KTVWVBWHMJNMQA-UHFFFAOYSA-N 395.890 4.179 0 40 GIAB CN(C)c1ccc(C(=O)NC2(N3C(=O)C[C@@H]3c3ccccc3)CCCCC2)cc1 1410250 BAZIMKFPRIGARS-OAQYLSRUSA-N 391.515 4.116 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)NC[C@@H](c3cccc(F)c3)N(C)C)o2)cc1 25382827 SRLYHQHLKINZIB-FQEVSTJZSA-N 395.478 4.141 0 40 GIAB COc1ccc(C)cc1[C@@H](C)NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1 56441853 AWADIXLCOOLHKY-QGZVFWFLSA-N 399.510 4.168 0 40 GIAB CCN1C[C@@H](CN(C)Cc2nc(-c3ccccc3Cl)no2)Oc2ccccc21 12558002 UXFRELPTIFPTFC-OAHLLOKOSA-N 398.894 4.109 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1 3220476 NGBYGSOKLIXQQX-DHZHZOJOSA-N 382.416 4.144 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1cc(C(=O)O)ccc1Cl 20141231 VMHGDTNUDHVYOU-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB Cn1cc(C(=O)CSc2nnc(COc3ccccc3)o2)c2ccccc21 10007917 FYMGGKPRHZNBSY-UHFFFAOYSA-N 379.441 4.115 0 40 GIAB O=C(NCc1ccc(CN2CCc3ccccc32)cc1)[C@H]1C[C@@H]1c1cccnc1 58144899 FQVSEGUDJKZCPP-PKTZIBPZSA-N 383.495 4.064 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)cc1 27693416 MLKQHMLLAOMUCQ-KRWDZBQOSA-N 377.488 4.037 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)CSc1ccc(C(F)(F)F)cn1 10348429 MZPYPDQUEZTTJQ-UHFFFAOYSA-N 382.407 4.181 0 40 GIAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)N1CCC[C@@H]1c1cccs1 28079011 SIKPLSQBLGQMAW-TZMCWYRMSA-N 375.515 4.207 0 40 GIAB C[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 36476311 SAURDOVVGVPZAG-UZLBHIALSA-N 398.478 4.001 0 40 GIAB C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 48364549 FWUTXIYQFRIMDU-ZDUSSCGKSA-N 384.819 4.482 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1C(F)(F)F 116336122 IZPXZXRPQOSZJY-UHFFFAOYSA-N 379.791 4.075 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)NC1CC1 12819740 JHJCJWIKOLPYJS-UHFFFAOYSA-N 394.418 4.328 0 40 GIAB COc1cc(C(=O)N(c2ccccc2)c2nc(C)cs2)cc(OC)c1OC 3429059 NLFUXUVHKWSCLK-UHFFFAOYSA-N 384.457 4.456 0 40 GIAB Cc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccccc1 13535679 QZYYVWFXRAQCGM-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB COc1cccc(N2CCn3c(nc4cc(NC(=O)CC(C)C)ccc43)C2)c1 13689808 STPJXTJUKJHICN-UHFFFAOYSA-N 378.476 4.050 0 40 GIAB CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1 13844507 PMDIUZWIBOTCCD-UHFFFAOYSA-N 376.431 4.279 0 40 GIAB O=C(NCCCc1nc2ccccc2n1CCOc1ccccc1)c1ccco1 4386841 GUIZHRWIRMVAMW-UHFFFAOYSA-N 389.455 4.071 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)Nc4cccnc4)c(C)c32)c1C 8764849 FNRVJZCANLNRBK-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB biogenic COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(Br)c2)c1 8728004 WPXVSLCSVIUGSU-KRWDZBQOSA-N 390.277 4.444 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)N[C@H]1CCCc2ccccc21 5263496 STHGCTAQYKEQLZ-IBGZPJMESA-N 381.476 4.297 0 40 GIAB Cc1ccc(Cn2c(=O)n3nc(-c4ccc(C)cc4)nc3c3ccccc32)cc1 65534805 RLAGCEIIEWUWEA-UHFFFAOYSA-N 380.451 4.376 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1cc2ccccc2o1 8784754 KAUYHMQEZJXTKC-UHFFFAOYSA-N 394.456 4.148 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1C 27793255 XUZLFGPJAUAVPR-INIZCTEOSA-N 395.459 4.467 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1ccccc1Oc1ccccc1)c1ccccc1 6841475 GOCUIMDSTNXYCE-OAQYLSRUSA-N 375.424 4.465 0 40 GIAB Cc1ccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)cc1 19211017 JCFJWUGNEBPRTP-UHFFFAOYSA-N 379.504 4.036 0 40 GIAB Cc1ccc(O)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1 28165323 OYFGEXNYGIOZPJ-UHFFFAOYSA-N 385.514 4.233 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2CCCc3cc(Cl)cc(F)c32)C1 68145498 HUMRYMJDGRKLDG-AWEZNQCLSA-N 380.891 4.043 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24931298 GZDYJLNONIYZEV-FQEVSTJZSA-N 397.881 4.460 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 8246049 CBCXNYVKOUFCOS-ZDUSSCGKSA-N 395.261 4.162 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)c1 8394039 GDUHYVQLTHSWAE-UHFFFAOYSA-N 379.287 4.250 0 40 GIAB Fc1ccccc1N1CCN([C@H]2CCCN(Cc3c[nH]c4ccccc34)C2)CC1 19740922 UKEAKKWVVWWOMX-FQEVSTJZSA-N 392.522 4.094 0 40 GIAB CC(C)Oc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 9356070 HEGKJMWQUVEBKD-UHFFFAOYSA-N 376.297 4.099 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)C[C@H](NC(C)=O)c2ccccc2)cc1 9762494 AFCMDWJOHDAIIW-XZOQPEGZSA-N 394.515 4.406 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC[C@H](N(C)Cc3ccccc3)CC2)cc1 89991151 JXTFJOMOSJDTRC-QFIPXVFZSA-N 395.547 4.010 0 40 GIAB CN(C(=O)c1ccc(I)cc1)c1nc2ccccc2s1 24770566 LTYPEQUCKKYKEE-UHFFFAOYSA-N 394.237 4.178 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O 409013498 AFSWWGGXEGNNML-ONNFQVAWSA-N 376.659 4.253 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 409222189 CGOYHNYOOOCVCW-UHFFFAOYSA-N 385.407 4.125 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1F 71980554 QPVOGDPPBFZPBD-DBCMNUGHSA-N 397.874 4.337 0 40 GIAB O=C(CCc1nnc(-c2ccccc2)o1)Nc1nc(-c2cccs2)cs1 39984274 CTCDDGWNPNOYPF-UHFFFAOYSA-N 382.470 4.493 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1 33697950 BUKHEGPMOBUVRE-UHFFFAOYSA-N 384.295 4.272 0 40 GIAB CSc1cccc(NC(=O)c2ccc(Cn3cnc4ccccc4c3=O)o2)c1 36353802 MHFAPAIKXMWZEK-UHFFFAOYSA-N 391.452 4.012 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2Br)cc1 72211648 XQBMOJZQMQZODW-INIZCTEOSA-N 395.322 4.068 0 40 GIAB Cc1ccc2nc(SCC(=O)Nc3c(C)cccc3C(C)C)n(C)c(=O)c2c1 48344558 PNHMCFFEKGLCFC-UHFFFAOYSA-N 395.528 4.405 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NCc3cc(-c4ccccc4)no3)no2)cc1 40324285 HXOUXVNSYWXMKP-UHFFFAOYSA-N 389.411 4.325 0 40 GIAB O=C(Nc1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cccs2)C1 40058949 RLFZXPDNJWODIV-KRWDZBQOSA-N 390.508 4.491 0 40 GIAB COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cccc2)sc1C(C)C 575443340 MUAFBRUAIKBUFT-INIZCTEOSA-N 383.473 4.083 0 40 GIAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCOC)nc1C 225895986 AIKOVBGFTCFKKH-UHFFFAOYSA-N 380.529 4.221 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1C 225642322 QZLYEDVZIVPHCX-OAHLLOKOSA-N 386.517 4.234 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCCc2ccccc2Cl)c1 225540517 NTZOQAJEHYGFFG-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@@H](c2cccc(Nc3ccccn3)n2)C1 257294119 QSOUVFCZLKDFCI-OAQYLSRUSA-N 390.487 4.111 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)c1ccccc1F 257277229 NWYUOMJKCJLYSU-SAABIXHNSA-N 390.462 4.382 0 40 GIAB C[C@@H]1O[C@@H]2c3cccc(O)c3O[C@](C)(CCc3ccccc3)[C@H]2C[C@@H]1C(=O)O 257255954 KJNMACSRRYCGGR-KXWQAFHRSA-N 382.456 4.343 0 40 GIAB CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 253611523 XVOWKWVSFLHRFU-OALUTQOASA-N 388.305 4.228 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@](Cc2cccc(-c3cccnc3)c2)(C(=O)O)C1 257240816 HVHONELBOKDOHO-QFIPXVFZSA-N 382.460 4.003 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3C[C@@]3(C)c3ccccc3)c12 607596635 SDVFAOZFFYAHOD-BWKNWUBXSA-N 396.494 4.404 0 40 GIAB O=C(NCc1cccc2occc12)NC[C@@H]1CCCN(Cc2cccs2)C1 1616044927 QXXOHWOWFNQQNP-INIZCTEOSA-N 383.517 4.206 0 40 GIAB CN(Cc1ccsc1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 644509648 SQJQUFYGAIGUDO-UHFFFAOYSA-N 398.488 4.469 0 40 GIAB CCOc1cccc([C@@H]2C[C@H]2NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1 606422267 JCMSPBSJNYJFMC-RBUKOAKNSA-N 378.428 4.035 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccsc2)c2cccs2)c(C)c1 390827199 UWMWJZNEEIXNDB-QGZVFWFLSA-N 379.528 4.195 0 40 GIAB Cc1ccccc1NC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 5626146 LGMFCSSBJIIDJV-UHFFFAOYSA-N 398.466 4.466 0 40 GIAB Cc1cc(C)cc(OCCn2cc(/C=C3\SC(=N)NC3=O)c3ccccc32)c1 5894549 KPURGHIADHFZTM-NDENLUEZSA-N 391.496 4.476 0 40 GIAB COc1ccccc1Nc1nnc(SC[C@H]2COc3ccccc3O2)s1 5940005 FHWLGESBVAGIJU-GFCCVEGCSA-N 387.486 4.222 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)[C@@H]3CCCN(c4ncccn4)C3)n2)c1 12919289 HCRTZMBEKUIDIE-MRXNPFEDSA-N 393.516 4.072 0 40 GIAB CCn1c(CN2CC[C@H](c3ccccc3)[C@@H](C)C2)nc2cc(C(=O)O)ccc21 652427932 YMCQWRRIXXOUPR-LPHOPBHVSA-N 377.488 4.380 0 40 GIAB N[C@@H](Cc1ccccc1)c1nnc(SCc2cccc(Br)c2)o1 11904025 RIVHBLRJKAEGBG-HNNXBMFYSA-N 390.306 4.367 0 40 GIAB Cc1cc(-c2cnc(NCCN3CCCCCC3)nc2-c2ccoc2C)on1 12251500 KPLBOMWGHRVWKY-UHFFFAOYSA-N 381.480 4.296 0 40 GIAB CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3cccc(F)c3F)CC[C@@H]21 19235221 SKTHCSGKHNEWLQ-ONTIZHBOSA-N 384.470 4.110 0 40 GIAB COc1cc2c(cc1CN[C@@H](Cc1cccs1)c1nccs1)OCCO2 19550632 GPTYYCBYUBKNEE-HNNXBMFYSA-N 388.514 4.058 0 40 GIAB CC[C@@H]1c2ccsc2CCN1Cc1ccc(OC)c(CN2CCOCC2)c1 36741526 ZIRMQLDECMYVEB-HXUWFJFHSA-N 386.561 4.098 0 40 GIAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCCC2)Nc1ccc(F)cc1 2698730 IZTAOQAOPDYWGI-UHFFFAOYSA-N 393.462 4.146 0 40 GIAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3)nc12 4359731 WXHFCJUWXSUKNZ-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(C)cc3)ccc21 8958975 YYBGSAOVVQHGPT-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB Cc1ccc(CNC(=O)Cc2csc(NC(=O)Nc3cccc(C)c3)n2)cc1 9625486 VCUFNKOCHPHICH-UHFFFAOYSA-N 394.500 4.263 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(NC(C)=O)cc1 11694419 DYJCXFRDHDNTRP-UHFFFAOYSA-N 396.422 4.011 0 40 GIAB COC(=O)c1ccc(NC(=O)c2csc3nc(-c4ccccc4)cn23)cc1 11902394 NGELSRWQNPPRAF-UHFFFAOYSA-N 377.425 4.102 0 40 GIAB CCc1ccccc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O 12441119 QEZCCUSUACYAHO-UHFFFAOYSA-N 375.472 4.200 0 40 GIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(F)cc3s2)cc1 21684997 LMJGMBWYMCVDCL-UHFFFAOYSA-N 382.420 4.190 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2)Nc1ccccc1F 49030428 YFKZXKNTCNIVAE-HNNXBMFYSA-N 383.423 4.247 0 40 GIAB COc1ccccc1[C@H](c1sc2nc(C)nn2c1O)N(C)Cc1ccccc1 36066069 MBJLUUSOPLWCBO-GOSISDBHSA-N 394.500 4.035 0 40 GIAB NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)(F)F)cc1 44087904 REEKICZVFMOVFK-UHFFFAOYSA-N 393.390 4.015 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CC2 32863134 WYNIHEBOVVGBIL-INIZCTEOSA-N 394.515 4.412 0 40 GIAB O=C(COC(=O)c1ccccc1Cl)Nc1cc(C2CC2)nn1-c1ccccc1 40057213 HMBSVFPPILRPKL-UHFFFAOYSA-N 395.846 4.199 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)Cc1ccc(C(F)(F)F)cc1 40013768 NQYCAXUJFNTZHX-UHFFFAOYSA-N 396.434 4.067 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cc(C2CC2)nn1C(C)(C)C 40131780 NJNAPNYIWUFMMO-AWEZNQCLSA-N 382.508 4.296 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(O)=N3)cc1 20718023 VUGVGGXHONIFEY-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB CN1C(=O)CC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 20738852 DOKXIYTUYXMXGB-AEFFLSMTSA-N 376.378 4.254 0 40 GIAB CC(=O)Nc1ccc(OC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)cc1 60095015 NRYWIVOQEDTKSP-UHFFFAOYSA-N 381.428 4.181 0 40 GIAB CCc1ccc(NC(=O)c2nnc(CN(C)[C@@H]3CCc4ccccc43)s2)cc1 29713890 ZAFDMFIVQGPEBF-LJQANCHMSA-N 392.528 4.472 0 40 GIAB Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2ccc(Br)cc12 2663485 WIMDIJVHDALRGA-UHFFFAOYSA-N 378.251 4.485 0 40 GIAB Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccc(Br)cc12 2617990 GPQCIAWYEVJIAG-UHFFFAOYSA-N 399.288 4.466 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC(C)C)cc2c1 933929 CNGLHIWHAMYHQW-UHFFFAOYSA-N 393.556 4.369 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1nc2ccc(F)cc2s1 1265740 XXIOTCLQZQFXOZ-UHFFFAOYSA-N 379.869 4.145 0 40 GIAB c1csc(-c2noc(CCCSc3nnc4[nH]c5ccccc5n34)n2)c1 32745190 MPVGPIWMRCRQBA-UHFFFAOYSA-N 382.474 4.047 0 40 GIAB CSc1cccc(NC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 102371600 FMQOJGTYBNWQKB-RCRDTURJSA-N 392.952 4.041 0 40 GIAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1=NN(c2ccccc2)C(=O)CC1 32837294 LCKPFPXYBWYFSZ-INIZCTEOSA-N 399.903 4.176 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccccc1 4302145 FUOOFZYISRPLNL-HUVFLSCGSA-N 394.515 4.002 0 40 GIAB O=C(Nc1ccccc1I)c1ccc(N2CCCC2)cc1 7382884 ZTPGOBRYHCQPLA-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB Cc1ccc(-c2ccc(OCC(=O)Nc3nnc([C@@H]4CCCO4)s3)cc2)cc1 4749948 PNCZAHAIABKDJX-SFHVURJKSA-N 395.484 4.383 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2[C@H]1c1cc(OC)ccc1OC 4909687 VXNWHIBPLFNOKD-JOCHJYFZSA-N 391.471 4.358 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1 6186630 JCCHVGVPANIANZ-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB CSc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 7109652 UZDSFMITEUJQGW-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 7380367 LOFWSLWLKMRXFP-LJQANCHMSA-N 393.314 4.500 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C(C)(C)C)cc2)CC1=O 7929364 HEJROHKBRFZRRI-INIZCTEOSA-N 381.472 4.341 0 40 GIAB Cc1ccc(-n2cc3c(n2)NCCc2cnc(N4C[C@@H](C)C[C@H](C)C4)nc2-3)cc1 32918700 AIDKXPABMTWMAF-IRXDYDNUSA-N 388.519 4.088 0 40 GIAB CC(=O)Oc1cccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)c1 682698 IPKUAHLPRSZUNG-LZYBPNLTSA-N 376.195 4.263 0 40 GIAB Cn1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1=O 42089873 FYPPAZJUHRJEAW-UHFFFAOYSA-N 386.480 4.197 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccc(-c2ccccc2F)o1 22897366 JHFJYMFTSRCKJI-UHFFFAOYSA-N 381.403 4.406 0 40 GIAB O=C(O)c1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1 860517 IMCAFBSIFOPXSS-UHFFFAOYSA-N 378.167 4.050 0 40 GIAB Cn1c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)nc2ccccc21 2806776 CZEZGSAGJCCKPG-UHFFFAOYSA-N 396.907 4.280 0 40 GIAB CCOc1c(Br)cc(CN[C@@H]2CCOc3ccccc32)cc1OC 25357062 FKPBHTUKRNCOBC-MRXNPFEDSA-N 392.293 4.470 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 12406174 SGRODDPNECYVEE-SFHVURJKSA-N 396.487 4.025 0 40 GIAB COc1ccc([C@H]2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1OC 1475590 OOBXPDGAOLUGEQ-QGZVFWFLSA-N 381.457 4.148 0 40 GIAB CCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=S)N1Cc1ccc(OC)cc1 101184800 VMQQSURIROHROF-LAUBAEHRSA-N 384.501 4.024 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 12521614 OHTZUIRWFTYKSF-UHFFFAOYSA-N 383.854 4.298 0 40 GIAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2CCCO2)cc1 61997250 ZZSKLHGNTSJQLI-GOSISDBHSA-N 379.412 4.180 0 40 GIAB COc1cc2cc(C(=O)Nc3ccc4nc(C)sc4c3)[nH]c2c(OC)c1OC 58166033 GLZPHTXGDZDPFK-UHFFFAOYSA-N 397.456 4.364 0 40 GIAB CCCn1c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n(CCC)c1=O 3279680 OAFHIWZPHALJFN-UHFFFAOYSA-N 397.422 4.126 0 40 GIAB COc1ccccc1Cc1noc2cc(OS(=O)(=O)c3ccccc3)ccc12 20720204 CTYRDFCHACJAPA-UHFFFAOYSA-N 395.436 4.195 0 40 GIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 45824070 XDHNMCCKJYKKAY-VLIAUNLRSA-N 381.428 4.285 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 36876167 KMHZWAOZJYJENV-OAQYLSRUSA-N 396.462 4.147 0 40 GIAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1c(F)cccc1Cl 12760352 PWRWQYZWDCMDII-SFHVURJKSA-N 375.827 4.390 0 40 GIAB C[C@@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1 12855401 QHUZBSWHRYNUTB-CQSZACIVSA-N 399.457 4.295 0 40 GIAB CN(CC(=O)NCCc1ccc(F)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 12987704 AFPGAUVBOWGXNO-DEOSSOPVSA-N 394.465 4.345 0 40 GIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)[C@H]1CC=CCC1 12972086 SKAZXZYVCIOTNT-NRFANRHFSA-N 388.511 4.449 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)[C@@H](C)Oc3ccccc3Cl)sc2c1 12989551 YRIDGUKHRHEXJZ-SNVBAGLBSA-N 389.864 4.314 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1nc2c(F)cc(F)cc2s1 12922427 UIYGYHVBFOXZEH-UHFFFAOYSA-N 392.412 4.257 0 40 GIAB CCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 39563648 GEDTZEVRUYQBNT-IBGZPJMESA-N 394.475 4.060 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)NC3Cc4ccccc4C3)s2)cc1OC 13723805 UZWNKJTUORMAPB-UHFFFAOYSA-N 394.496 4.033 0 40 GIAB C[C@H]1c2ccsc2CCN1C(=O)Cn1c(-c2cscn2)nc2ccccc21 8745457 AVSGPXADIGJMKX-ZDUSSCGKSA-N 394.525 4.367 0 40 GIAB CCn1c(SCC(=O)c2cccc(OC)c2)nnc1[C@@H](C)Oc1ccccc1 13945005 NIAJCTDTVPWMDJ-OAHLLOKOSA-N 397.500 4.422 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)NCCc1ccc(F)cc1 6350732 JJSAZDBJVSFJLB-UHFFFAOYSA-N 393.414 4.134 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3ccccc3s2)c1 14239541 OFIATKJUXWKEGF-UHFFFAOYSA-N 381.486 4.165 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCc3ccc(OC)c(F)c3)o2)c1 5435416 RSLMRHDBAYDTGW-UHFFFAOYSA-N 376.409 4.194 0 40 GIAB Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(-n3nc[nH]c3=S)n2)c1 5751786 VLVFBOWBJOMWSZ-UHFFFAOYSA-N 390.476 4.219 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)s1 4835543 XBCXCZOIAGZKMQ-KBPBESRZSA-N 376.551 4.472 0 40 GIAB COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(C)cc34)C[C@H]2C)c1 4817121 AHDBVHOXRFKCIX-MRXNPFEDSA-N 387.487 4.143 0 40 GIAB COc1ccc(-c2csc(NC(=O)CSC3CCCC3)n2)c(OC)c1 4871364 QXKIJLHIBAVHJK-UHFFFAOYSA-N 378.519 4.442 0 40 GIAB CC(C)CNc1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=S)s1 15544977 FBPJKDZXHSYCGY-UHFFFAOYSA-N 398.001 4.175 0 40 GIAB O=C(OCc1ccccc1)N1CCC([C@H]2CN(c3ccccc3)C(=O)O2)CC1 71289233 HNSFOUYINJBKGE-HXUWFJFHSA-N 380.444 4.061 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1C 16031272 UUKBHEFZYVRMRF-SFHVURJKSA-N 390.936 4.447 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)NC1=S 409008190 WDPPZOBSQBOBCD-YBEGLDIGSA-N 390.867 4.136 0 40 GIAB CCOc1ccccc1-n1c(SCc2cc(C)on2)nc2ccccc2c1=O 7820247 QRWXHJSLMUSTJN-UHFFFAOYSA-N 393.468 4.373 0 40 GIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc[nH]1 9469278 CITXMQAJQAITGO-UHFFFAOYSA-N 380.498 4.223 0 40 GIAB CCOC(=O)c1cnc2cc(Cl)ccc2c1OCC(=O)c1cccs1 19897587 YLNBBSMMMDNVCB-UHFFFAOYSA-N 375.833 4.388 0 40 GIAB C[C@@H](OC(=O)c1cnn(Cc2ccccc2Cl)c1)c1nc2ccccc2n1C 72307930 PGYYKBKXTWNQLJ-CQSZACIVSA-N 394.862 4.390 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCS2)c2ccccc2C)cc1OC 27027378 SYLHMMUSLCDMBP-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB CC(=O)c1ccc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)cc1 28235603 NAPQWUXCMNSZIA-UHFFFAOYSA-N 379.368 4.042 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Cl)c2)NC1=S 409006829 MBDWTYJECRMRIN-YBEGLDIGSA-N 390.867 4.136 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)N(C)Cc3nc4ccccc4[nH]3)o2)cc1 30659146 GCLIMJGRWSYOEE-UHFFFAOYSA-N 389.455 4.423 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)C1 38753807 HCAUKQUHKVFOQZ-LJQANCHMSA-N 388.515 4.034 0 40 GIAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[C@H](OC)C1)c1nc2cccnc2n1C(C)C 72342226 WTPIMVBSPBFFDA-ZMMAXQRCSA-N 386.540 4.421 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)CC2CCN(Cc3ccccn3)CC2)c1 72392084 NOPVBAXHCJWNRK-HSZRJFAPSA-N 393.531 4.056 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](CCc2ccnc(Nc3ccccn3)c2)C1 72378196 FIIJEJWCEZHOEH-LJQANCHMSA-N 387.487 4.100 0 40 GIAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC(C)C)cc3)CO2)cc1 225916553 RPIIDZCTMDSNCO-UHFFFAOYSA-N 385.460 4.173 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccccc2OC)c(OC)c1 40287784 KFVIPJRRYAKFEV-HNNXBMFYSA-N 379.416 4.022 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224179856 DPJAUEVQVKFYKE-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCOc1ccc(CCC(=O)NCCOc2ccc(C)c(C)c2)cc1OCC 224395022 AJKGXVRXQKDUQS-UHFFFAOYSA-N 385.504 4.229 0 40 GIAB CNc1nc(-c2ccc(OC)c(NC(=O)c3cc(F)ccc3F)c2)cs1 226096858 MNFPFMLYMYCNDO-UHFFFAOYSA-N 375.400 4.391 0 40 GIAB Cc1cc(-c2csc(S(=O)(=O)N3CCSc4ccccc43)c2)on1 49548298 KAJJTGRWRGLIDJ-UHFFFAOYSA-N 378.500 4.013 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225611657 KFEQPNZZPGPXTK-JBYIUTFZSA-N 376.541 4.187 0 40 GIAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccccc2)CC1 222910472 HMUAKNQUZQCXRA-JOCHJYFZSA-N 380.532 4.490 0 40 GIAB Cc1ccc(C(=O)NCCSC2CCCC2)c(I)c1 225034375 NOHPUMCRPGYQAM-UHFFFAOYSA-N 389.302 4.005 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 224702913 TYKVGYFHWYTHAT-SFHVURJKSA-N 396.506 4.153 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2ccccc2CN2CCCC2)cc1 224800483 IUKHOAPKQQQAPY-HSZRJFAPSA-N 380.532 4.319 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)NCc1ccccc1CN1CCCC1 224787188 AIQPPODSNVCAHK-LJQANCHMSA-N 380.532 4.490 0 40 GIAB CCOc1ccc(NC(=O)C2(NC(=O)c3cccs3)CC2)c2ccccc12 225929933 UMPJKWSNZBQXMZ-UHFFFAOYSA-N 380.469 4.201 0 40 GIAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 223999692 BKEJRYDMMORIEA-MSOLQXFVSA-N 395.509 4.357 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(N2CCCC2=O)c1 223582418 CYERBEKOLAAZOX-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB Cn1cc(CCNC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)c2ccccc21 604404169 KMBMTDXYAUGWPE-UHFFFAOYSA-N 376.500 4.183 0 40 GIAB biogenic Cc1c(C(=O)N2CCC[C@H]2Cc2cc(F)ccc2F)nc(O)c2ccccc12 655150175 XDWUOGDAIWMCIG-INIZCTEOSA-N 382.410 4.374 0 40 GIAB C[C@@H](CCO)n1c(C(F)(F)F)nc2cc(N[C@@H]3CCCn4ccnc43)ccc21 655772093 ANIMNPBYEXXNMP-GXTWGEPZSA-N 393.413 4.142 0 40 GIAB CCC(C)(C)N1CCN(C(=O)Nc2cc(Cc3ccccn3)ccc2C)CC1 654066256 PZEPSMKMAVEXGQ-UHFFFAOYSA-N 380.536 4.319 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)cc1 585183355 IRWXZCBNTBVKTH-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB O=C(c1cccc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1)N1CCCCC1 48366696 LUACSRBWVSJTMJ-UHFFFAOYSA-N 398.812 4.195 0 40 GIAB COc1ccccc1OCC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 12625258 CMDMRXAABKGWAJ-UHFFFAOYSA-N 381.403 4.322 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1 12982684 SWPXVCDCIBEVTP-ATUCBATLSA-N 383.410 4.345 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Cl)sc2c1CCCC2 13709905 SNTXIBRRDWQQHL-NSHDSACASA-N 393.892 4.473 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713554 OKFMQJSSXJJXSR-LJQANCHMSA-N 388.533 4.104 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4=CCCCC4)C3)cc2n1 19522355 FCWSDDXOBFXHJN-CQSZACIVSA-N 392.425 4.127 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2CCC2)C1 19528844 QRMRTDHXPNEUGB-HSZRJFAPSA-N 396.556 4.113 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)Nc3ccc4nc(C)c(C)nc4c3)n2)c1 19656235 JCQCPRPPVDIOAC-UHFFFAOYSA-N 387.443 4.176 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1 19658945 HZDPLUYKUYFFOK-UHFFFAOYSA-N 378.516 4.028 0 40 GIAB O=C(Cc1cccc2cccnc12)NCc1cccc(CN2CCCCCC2)c1 19662684 DOPLWNHIWBKLCX-UHFFFAOYSA-N 387.527 4.470 0 40 GIAB O=C(NCCC1CCCC1)c1ccc([C@@H]2CCCN(Cc3ccccn3)C2)nc1 19752748 WDHFUOBKQUVOGC-OAQYLSRUSA-N 392.547 4.166 0 40 GIAB O=C(C1CCCC1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570720 PQVSSOYOYLRPMZ-UHFFFAOYSA-N 399.531 4.134 0 40 GIAB COc1cccc(CN2CC[C@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)c1OC 19212121 JMBUWJLTNAQTGM-SFHVURJKSA-N 377.488 4.392 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(C(C)=O)cc2)nc1-c1ccccc1 1509301 POKQTXGIBWWNDS-UHFFFAOYSA-N 394.452 4.442 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)c1cccc2ccccc12 2725166 XDWYSNRNFIJKKA-NDEPHWFRSA-N 387.464 4.040 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 4077782 MEYQKIDMYNNGGQ-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CC(C)Sc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2 4358876 NRWUORSRSGPRTH-UHFFFAOYSA-N 388.436 4.280 0 40 GIAB COc1ccc(-c2noc(-c3nnn(-c4cc(Cl)ccc4C)c3C)n2)cc1 7615753 VLWJIIIZGOUFAM-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c1 16043234 PCHQBDVPZMJVCC-JCTONOIOSA-N 395.499 4.212 0 40 GIAB biogenic CCN(CC)CCOc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1 40146511 NADODHVYEKMONE-UHFFFAOYSA-N 378.419 4.261 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 40104431 JFQJAKOZSNLKEZ-UHFFFAOYSA-N 393.443 4.383 0 40 GIAB CN(CCOc1ccc(Cl)cc1)Cc1ccc(OCc2nccn2C)cc1 40135430 UIXCPQMVVBQZNP-UHFFFAOYSA-N 385.895 4.163 0 40 GIAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4c(c1)CCCC4)N(C)CC3)OCO2 20113154 XPUVAWICZUCCOT-LJQANCHMSA-N 393.483 4.105 0 40 GIAB biogenic COc1ccc(N[C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 100639136 PZUDUYKROFMHFO-HNNXBMFYSA-N 398.768 4.111 0 40 GIAB Fc1cc(F)cc(Cc2nnc3sc(-c4ccc5ccccc5n4)nn23)c1 20725263 RFLQQOYWAMTNOD-UHFFFAOYSA-N 379.395 4.270 0 40 GIAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1cc2ccccc2oc1=O 936148 YFCQOEROKCBOID-UHFFFAOYSA-N 387.420 4.422 0 40 GIAB Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3c(F)cccc3Cl)ccc12 2092720 CCYWZEOTRJPJOZ-UHFFFAOYSA-N 390.794 4.490 0 40 GIAB biogenic Cc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1 2638799 MBIQBYWBAYEXEO-UHFFFAOYSA-N 378.457 4.148 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(Br)cc2Br)cc1 2729674 QRYXLXXKNPNRFT-UHFFFAOYSA-N 399.082 4.401 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1 2767863 DCWJHSYAUKDKNN-UHFFFAOYSA-N 396.299 4.347 0 40 GIAB Cc1ccc(Cn2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)cc1 3416753 UFKXDQFIBWBHQK-UHFFFAOYSA-N 380.513 4.461 0 40 GIAB COc1ccc(NC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 3428824 CKWNEPUFHLCRPC-ZDUSSCGKSA-N 388.895 4.403 0 40 GIAB Cc1cc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1Cl 3440095 NVANQSZOCNCETH-UHFFFAOYSA-N 397.258 4.038 0 40 GIAB CCOc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 4628880 LYFRFFZFZPMPOU-UHFFFAOYSA-N 390.936 4.245 0 40 GIAB CCCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C 4795169 RAIVHZFMGXXBPA-SFHVURJKSA-N 382.464 4.367 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C)c(C)c1 5121374 NSQWQZWMGVOGKZ-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1C 5137686 YDFYAEMGORVKGQ-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB Cc1ccc(OCCn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 5183057 VBBQXDYIWOBXBB-OAHLLOKOSA-N 397.544 4.391 0 40 GIAB O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 5457957 BLYJYRPFMQFRKG-UHFFFAOYSA-N 376.441 4.481 0 40 GIAB COc1ccc(N2C(=O)C[C@]2(C(=O)Nc2ccccc2C)c2ccsc2)cc1 5483656 JLUDRJYZQUSIGK-JOCHJYFZSA-N 392.480 4.336 0 40 GIAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccccc2)cs1 6097579 YOKSHSKKKKVOBE-ZDUSSCGKSA-N 399.545 4.247 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 6386269 RTFMLBVKBDCQBT-LFYBBSHMSA-N 387.892 4.215 0 40 GIAB CCOC(=O)[C@H]1CCCN(Cc2cn[nH]c2-c2ccc(Cl)cc2Cl)C1 6419959 SYJMEGKHXWYAPG-LBPRGKRZSA-N 382.291 4.159 0 40 GIAB CCN(CC)[C@@H](CNc1cnn(-c2ccccc2)c(=O)c1Cl)c1ccccc1 6652135 KYRMQSAUVZPSGV-FQEVSTJZSA-N 396.922 4.381 0 40 GIAB Cc1ccc(-c2nc(S[C@H](C)C(=O)NC(N)=O)[nH]c2-c2ccc(C)cc2)cc1 6653015 GDFSDRPSBSNVLI-CQSZACIVSA-N 394.500 4.036 0 40 GIAB C[C@@]1(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)CC1(Cl)Cl 6668475 LNAOROXHNVOTNZ-ZDUSSCGKSA-N 392.308 4.492 0 40 GIAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(C)c1 6960856 YFVHQRXOBMARIP-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB Cc1cc2ccccc2n1CC(=O)Nc1cccc(I)c1 6964442 CKWNXNMCSFMSMK-UHFFFAOYSA-N 390.224 4.193 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)c1 6967248 UYNSQDMEKFMVEC-PXLXIMEGSA-N 389.499 4.387 0 40 GIAB COc1ccccc1C(=O)O[C@H](C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7166384 PKYZACCDFGPDPS-CQSZACIVSA-N 383.444 4.108 0 40 GIAB O=S(=O)(c1cccc(Cl)c1)N1CCC[C@H]1c1nc2ccccc2s1 7217413 FEYQQXSKAQOUCW-HNNXBMFYSA-N 378.906 4.476 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccc(O)c3)=NN12 7596779 YNPDOKYMNNBUGZ-FQEVSTJZSA-N 397.906 4.401 0 40 GIAB CCN(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)S(C)(=O)=O 8042177 FMRDQHKDPLIOPZ-UHFFFAOYSA-N 391.493 4.479 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1 8086965 AADQRKLYASCYPL-UHFFFAOYSA-N 377.488 4.208 0 40 GIAB Clc1snnc1CSc1nnc(-c2ccco2)n1-c1ccccc1 8157126 XTJLSHDEJRRSHY-UHFFFAOYSA-N 375.866 4.325 0 40 GIAB C[C@@H](NCCS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1 8247470 XPGOGJVZJDRDFC-SNVBAGLBSA-N 394.270 4.396 0 40 GIAB COc1cc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC 8361473 RLLJUSBLCFWETM-UHFFFAOYSA-N 377.440 4.309 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCCCCC1)c1cccc(Cl)c1 8901177 HBXFFLUJVOYGJN-SFHVURJKSA-N 398.981 4.297 0 40 GIAB Cc1nc2sccn2c(=O)c1NC(=O)CC(c1ccccc1)c1ccccc1 8931620 DMTHZUZMRFSONZ-UHFFFAOYSA-N 389.480 4.225 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)cc1 9137496 ZERKDAIMFWHEFG-UHFFFAOYSA-N 380.488 4.202 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21 9717918 AKSUVCGXSUZUKW-INIZCTEOSA-N 390.439 4.175 0 40 GIAB C[C@H]1Oc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc2NC1=O 11904350 GHDFPLPUMIAEEG-SNVBAGLBSA-N 399.859 4.435 0 40 GIAB CCc1c(C)noc1-c1cnc(N2CCC[C@H](C)C2)nc1-c1cnc(C)cn1 12156400 VCNCSMFXYWJIJR-ZDUSSCGKSA-N 378.480 4.004 0 40 GIAB COc1ccc(-c2nc(NCc3ccc(F)cc3)ncc2-c2ncc[nH]2)cc1 12221399 LKGTTZQKJKGWRE-UHFFFAOYSA-N 375.407 4.294 0 40 GIAB Cc1sc2nc(C3CC3)n(C3CCN(Cc4ccncc4)CC3)c(=O)c2c1C 12222929 QBMYGDAVYOIEFF-UHFFFAOYSA-N 394.544 4.184 0 40 GIAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2[nH]c3ccc(F)cc3c2C)CC1 12328848 YXQOIRCRNDUCMV-UHFFFAOYSA-N 397.469 4.382 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1 12366630 CTZQISWRVNXGSI-WMIMKTLMSA-N 395.547 4.296 0 40 GIAB COc1cccc(CC(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)c1 12589805 DJJWSYBAUJHQGP-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2coc(-c3ccccc3)n2)C1=O 12734142 OHOCCXLISGGHBN-DEOSSOPVSA-N 397.434 4.462 0 40 GIAB CSc1ncccc1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12777904 GOLSOBVFXLMECX-UHFFFAOYSA-N 397.479 4.180 0 40 GIAB CC(=O)c1c(C)cc(C)c(CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)c1C 12901741 YANYJBURHPCDBF-OAHLLOKOSA-N 382.435 4.311 0 40 GIAB CC(C)CCN1C(=O)c2ccc(C(=O)N(C)[C@@H](C)c3ccccc3)cc2C1=O 12976785 NTGVWEHSPXZFKV-INIZCTEOSA-N 378.472 4.162 0 40 GIAB COC(=O)c1ccc(NC(=O)CN2CCCCC[C@H]2c2ccc(OC)cc2)cc1 12995011 MMROFVRZPUSNOQ-NRFANRHFSA-N 396.487 4.038 0 40 GIAB COc1cc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cc(OC)c1 13992626 XWEZMNKIVNPSNH-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14002853 BKJSKGNNVMPQPE-NTCAYCPXSA-N 378.472 4.363 0 40 GIAB O=C(CSc1c(Cl)cccc1Cl)NCCc1ccc2c(c1)OCO2 14182454 LFXGBUCOEKSWGC-UHFFFAOYSA-N 384.284 4.173 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccs1 14196608 JHKQZCGKVOCKSF-INIZCTEOSA-N 389.521 4.128 0 40 GIAB COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2 14688817 OGJPBGDUYKEQLA-NWDGAFQWSA-N 386.444 4.185 0 40 GIAB biogenic,in-vitro COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@H](c2ccsc2)C1=O 15412243 VIYPDYXDDKYKBT-OAQYLSRUSA-N 392.480 4.186 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(Cl)c1 17306258 DVUSDWLUZKFSNI-MRXNPFEDSA-N 397.910 4.169 0 40 GIAB Cc1occc1-c1nc(NCCc2cccc(F)c2)ncc1-c1cnccn1 19583094 PXAQSMNIUMCHDC-UHFFFAOYSA-N 375.407 4.296 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)on2)cc1 19660520 KHTYYRUBFNYGOH-UHFFFAOYSA-N 392.455 4.342 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Sc2ccc(OC)cc2)c1 20044601 GNMHSTYFFOAHGP-NSHDSACASA-N 379.865 4.255 0 40 GIAB Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)CCc2c(C)n[nH]c2C)CC1 20166185 OKJWJOGWSSTZLD-UHFFFAOYSA-N 391.519 4.064 0 40 GIAB Cc1cccc(NC(=O)CSc2nc(COc3ccc(Cl)cc3)n[nH]2)c1 21112389 MJMNNOWKYYBJKF-UHFFFAOYSA-N 388.880 4.076 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 21840377 CNSUWTMDCNSZOV-UHFFFAOYSA-N 386.249 4.409 0 40 GIAB CN(Cc1ccc(Br)s1)C(=O)c1ccc(Br)o1 21925472 SGRHWXGQSQKDEV-UHFFFAOYSA-N 379.073 4.138 0 40 GIAB CC(C)c1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1 22475597 TXIRUXMSVGKBDA-UHFFFAOYSA-N 381.501 4.164 0 40 GIAB CC(=O)Nc1ccc(F)c(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 23003576 FCXSXHNRWLSNCW-UHFFFAOYSA-N 384.329 4.115 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Cc2cc(-c3cc4ccccc4o3)on2)cc1 23127289 VTRMFPJDQYLODZ-UHFFFAOYSA-N 390.395 4.446 0 40 GIAB C/C=C/c1cc(C(=O)NC2(c3noc(C)n3)CCCCC2)cc(OC)c1OC 23508526 UBARJFMQTUQZSV-WEVVVXLNSA-N 385.464 4.018 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc(-c2cccnc2)nc2ccccc12 28985666 XPNQZSHGVOVVRA-UHFFFAOYSA-N 393.450 4.445 0 40 GIAB O=C(/C=C/c1cccc(Cl)c1)OCc1cc(=O)n2c(n1)sc1ccccc12 32859668 BTVMYGOTSVCXOO-CMDGGOBGSA-N 396.855 4.319 0 40 GIAB CCCc1nc(SCC(=O)Nc2ccc(OC)cc2OC)c2ccccc2n1 35291559 FMFBZXGRTQPPHQ-UHFFFAOYSA-N 397.500 4.330 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 35311837 DJUFSDDGKGROCH-UHFFFAOYSA-N 399.510 4.155 0 40 GIAB Cc1nc(NC(=O)c2c(C)noc2-c2ccccc2)sc1C(=O)OCC(C)C 35671354 ZYVMSGUMUOSOQA-UHFFFAOYSA-N 399.472 4.480 0 40 GIAB O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1 36357634 WNZTUWLUFXNECY-UHFFFAOYSA-N 394.477 4.332 0 40 GIAB O=C(C[C@@H]1C(=O)N(C2CC2)c2nc3ccccc3n21)Nc1cccc2ccccc12 39964156 UCMSSBSHHPXORU-OAQYLSRUSA-N 396.450 4.268 0 40 GIAB Cc1cc(C)c(NC(=O)CS(=O)(=O)Cc2ccc(C(C)(C)C)cc2)c(C)c1 40070041 OFEAGJBILQZGHT-UHFFFAOYSA-N 387.545 4.463 0 40 GIAB Cc1csc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)n1 45040357 JHNZJKAVISBYGC-UHFFFAOYSA-N 383.521 4.067 0 40 GIAB CC1CCN(CCCCNC(=O)N[C@@H]2CCSc3ccc(F)cc32)CC1 45234082 MJAHOLZGTXVRAP-GOSISDBHSA-N 379.545 4.174 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4ccccc4s3)ccc2C)C1 45886763 XGIQLEUJSBBFOE-HNNXBMFYSA-N 380.469 4.188 0 40 GIAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ccc(Br)cc1 58130604 SVCLLHWRSYLULM-DOMZBBRYSA-N 397.313 4.026 0 40 GIAB CCCCN(C)c1ccc(C(=O)N[C@H](CN2CCCC2=O)c2ccccc2)cc1 58440977 AWNWBNRXXQGVOQ-JOCHJYFZSA-N 393.531 4.016 0 40 GIAB CCCn1c(=O)n(C[C@H](O)CO[C@@H](C)c2ccc(Cl)cc2)c2ccccc21 58647815 HCTFAYKQIPRNLM-YJBOKZPZSA-N 388.895 4.005 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(-c2ccccn2)[nH]c1=O)C1CC1 58813165 VDPOEQMVFUIRLW-CQSZACIVSA-N 393.874 4.456 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H]1CC(C)(C)Cc3oc(C)cc31)CC2 59321098 YUVGSXUGRVINLP-GOSISDBHSA-N 398.503 4.387 0 40 GIAB COC(=O)c1ccc(OCC2CCC(C(=O)OC(C)(C)C)CC2)c(OC)c1 66323305 NTHAOHWPIWMJFO-UHFFFAOYSA-N 378.465 4.009 0 40 GIAB Cc1cc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)ccc1F 67299323 SHFYXTDZFPMJLT-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCC(C)CC2 71327870 WEVBFQCESKDQDU-UHFFFAOYSA-N 389.499 4.171 0 40 GIAB CC(C)n1nc(C(=O)Nc2ccc(Nc3ccccc3)nc2)c2ccccc2c1=O 89893828 FFWPSVHUHUABBR-UHFFFAOYSA-N 399.454 4.368 0 40 GIAB O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1I 95457239 CCRLYLWUXVEXHH-UHFFFAOYSA-N 393.011 4.245 0 40 GIAB Cc1ccc(CNC(=O)[C@H](OC2CCCC2)c2ccccc2)c(N2CCCC2)n1 95469061 ZAYYREYQTBOGEB-JOCHJYFZSA-N 393.531 4.307 0 40 GIAB CCCOc1c(Cl)cc(/C=C/C(=O)NC[C@@H]2CCO[C@@H](C)C2)cc1OC 95983317 MVWKLGVFKWEFPX-HMRWBYCRSA-N 381.900 4.082 0 40 GIAB C[C@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(N2CCCCCCC2)c(F)c1 96008201 YVRAKJAHKFPBKM-INIZCTEOSA-N 389.515 4.230 0 40 GIAB CCc1noc(-c2ccc(NC(=O)c3cc(-c4ccc(F)c(F)c4)on3)cc2)n1 96346410 VEOQFNIFCJSFAS-UHFFFAOYSA-N 396.353 4.485 0 40 GIAB CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O 96475541 IAAIIDZPOXXJID-DEDYPNTBSA-N 390.414 4.471 0 40 GIAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1 216026832 GSFHJECYTJJLSK-UHFFFAOYSA-N 384.457 4.249 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cccc(C)c1)S(C)(=O)=O 220503081 NQKHLHCPKLLBSD-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1cccc(CSCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 222747151 OCBWPLBDOACBBG-UHFFFAOYSA-N 387.892 4.248 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(Cn2ccnc2)cc1 223737718 KPVLGBPZJQQRDG-UHFFFAOYSA-N 377.488 4.038 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCCC2 224843569 WZJHJPBUVFLBBG-MRXNPFEDSA-N 380.488 4.111 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224994467 NBUYNQBYCQVAKI-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1 225357717 GOJLBOGRZUCRSA-RTWAWAEBSA-N 392.528 4.384 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225584880 AIFWCVUYYAFFIS-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225738090 RIWNUIJAQHDPSG-JOCHJYFZSA-N 390.524 4.002 0 40 GIAB CC(C)COc1ccc(NC(=O)C2(C3(C(=O)N(C)C)CC3)CC2)c2ccccc12 225925751 QFOOAYNKTDTXTN-UHFFFAOYSA-N 394.515 4.462 0 40 GIAB COCCN(Cc1cccn1C(C)C)C(=O)c1ccc2nc(Cl)oc2c1 225984856 MLVWOAYGMNTKFX-UHFFFAOYSA-N 375.856 4.152 0 40 GIAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NC2CCCCCC2)n1 226010995 ZKKZFBZBOAMXHW-UHFFFAOYSA-N 381.549 4.314 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)/C=C\c3cc(F)ccc3F)C[C@H]2c2ccccc2)n1 253473065 RFDMRRISMJDAEQ-AXVPCFCXSA-N 395.409 4.079 0 40 GIAB FC(F)(F)c1ccccc1Cc1cccc([C@@H]2CN(CC3CC3)CCO2)n1 257235031 GWDKMKLHMZYKIQ-FQEVSTJZSA-N 376.422 4.475 0 40 GIAB Cc1nc([C@@]2(C)CCCN(C(=O)c3cc(F)cc(F)c3)C2)c2sccn12 257304515 SMAKZRICDQUNJW-IBGZPJMESA-N 375.444 4.176 0 40 GIAB COc1cccc(CN2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306136317 PPYQHLZITCCUKM-OAQYLSRUSA-N 399.498 4.180 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(Br)c1 408556620 ITXLSDOFTVHFGD-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC1 408706884 GWRKHMOPEMEKKX-UHFFFAOYSA-N 395.341 4.499 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 409103485 HFIPHELGJVTLNL-IAGOWNOFSA-N 386.565 4.161 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1nccnc1-c1ccsc1 575617954 BQEQUUIKLUUKPH-UHFFFAOYSA-N 394.283 4.207 0 40 GIAB Cc1ccc2c(CCNC(=O)N3CCC[C@@H]([C@@H]4CCCCO4)C3)cn(C)c2c1 661048909 QGIIMTLSULDURR-KNQAVFIVSA-N 383.536 4.020 0 40 GIAB CCOc1ccc(C(F)(F)F)cc1NC(=O)CCCNC(=O)OC(C)(C)C 60045458 QIYPKRPAJJXXTI-UHFFFAOYSA-N 390.402 4.348 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 2622259 ZRGMCTPECHIJNZ-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1 892202 AIZWMEZQJPIOCK-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB COc1ccc(CNc2cc(C)nc3cc(-c4cccc(F)c4)nn23)cc1OC 1340767 CCJASARAXBROBB-UHFFFAOYSA-N 392.434 4.473 0 40 GIAB CC(=O)Nc1c(Br)cc2c(c1Br)Cc1cc(N)ccc1-2 1580934 PMOCVMHXHFQZCC-UHFFFAOYSA-N 396.082 4.323 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@@H](O)c1ccc(Cl)cc1 32760834 HLAOQWOXYGBWFO-CYBMUJFWSA-N 378.906 4.297 0 40 GIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]2(O)[C@@H](C(=O)c1ccccc1)c1ccccc1 3589589 JMXWDYGKEGMKQH-XXBNENTESA-N 391.854 4.455 0 40 GIAB O=C(CCc1nc2ccccc2s1)Nc1nnc(Cc2ccccc2)s1 21564353 ISNWBRJHVSAFED-UHFFFAOYSA-N 380.498 4.310 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1OC 6897615 SQDDCTKQWKMQGK-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(C(=O)OC)=C2C)cc1 6941123 NNQHTQBWCCOLAW-QNGOZBTKSA-N 390.483 4.192 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccn(COc2ccccc2F)n1 2786438 AYKIDNOAQJDQBL-UHFFFAOYSA-N 390.212 4.074 0 40 GIAB CC(C)(C)c1ccc(-c2nnc(Nc3ccc(N4CCOCC4)cc3)[nH]2)cc1 8904538 IRVATPOUZCTMPP-UHFFFAOYSA-N 377.492 4.349 0 40 GIAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCc2ccccc2C1 12407036 LCUOVVQKYGUMMP-SFHVURJKSA-N 385.261 4.114 0 40 GIAB Cc1nc(SCC(=O)NCCOc2ccccc2)n(C2CCCCC2)c1C 9911988 ZUBUUOBIZGOGGI-UHFFFAOYSA-N 387.549 4.292 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1cc(F)ccc1F 28304580 CSKYQWSAFCAVOI-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)CC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)c2cc1C 104176307 WYOYWPBNRRMEDF-WADIDORASA-N 396.483 4.174 0 40 GIAB Cc1noc([C@@H](C)Sc2nnc(Cc3ccccc3)n2Cc2ccco2)n1 22989297 JXVWDNXGHNRHRQ-CYBMUJFWSA-N 381.461 4.055 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3cc(F)ccc3F)cs2)c1OC 23074458 RWNVPOHJEDLQRU-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(C)cc1 904407 YSCQYUGKCPPIMK-UHFFFAOYSA-N 387.534 4.078 0 40 GIAB Cc1nc(NCCc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3 934420 TWUFDEVQCLBLIS-UHFFFAOYSA-N 381.501 4.304 0 40 GIAB CN1C2=C(C(=O)CCC2)C(c2ccc3c(c2)CC(C)(C)O3)C2=C1CCCC2=O 10299092 AACIQNBCDAHFMD-UHFFFAOYSA-N 377.484 4.443 0 40 GIAB O=C(Nc1ccc(C(=O)NCc2nccc3ccccc23)s1)c1ccco1 12548828 VSKHNZXOXCQROG-UHFFFAOYSA-N 377.425 4.072 0 40 GIAB Cc1nn(C)c(Oc2cccnc2)c1CN1CCCCC[C@H]1c1ccncc1 97032514 ZRHMGGJMFWXXMV-NRFANRHFSA-N 377.492 4.428 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)s2)cc1 24906193 RHXFJTOVNCBUGZ-QGZVFWFLSA-N 377.469 4.107 0 40 GIAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1ccc(O)nn1 43702458 UOGHVBYBAFFAKV-UHFFFAOYSA-N 386.483 4.348 0 40 GIAB NC1=C(c2nc3ccccc3s2)CC(=O)N1c1ccccc1Br 3268438 BNCARFYKRNZGIN-UHFFFAOYSA-N 386.274 4.123 0 40 GIAB COC(=O)c1cc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl 26882243 IABSDWIBJFPZJS-LJQANCHMSA-N 398.846 4.029 0 40 GIAB O=C(Cc1ccccc1)NCCCc1nc2ccccc2n1Cc1ccccc1 12637457 JIPNBFSKDCZBOY-UHFFFAOYSA-N 383.495 4.376 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10325759 VZYUJLIBOBJGTL-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC(F)F 29326183 PVZGKAOFWAGZTI-UHFFFAOYSA-N 397.321 4.116 0 40 GIAB O=C(NCCCOCc1ccccc1)c1cc(Br)ccc1Cl 10103062 PTJGZDGVQNQVDH-UHFFFAOYSA-N 382.685 4.439 0 40 GIAB CCCN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2C)CC1 58156849 RJIAWBFANISNRC-UHFFFAOYSA-N 388.515 4.016 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N1CCc2sccc2[C@@H]1c1ccccc1 8325007 HROKFQIPCISQEM-FPOVZHCZSA-N 377.465 4.062 0 40 GIAB O=C(c1cccc(F)c1)N1CCN(Cc2csc(C3CCCCC3)n2)CC1 36394751 PEIFUUXZLXATMF-UHFFFAOYSA-N 387.524 4.288 0 40 GIAB O=C1N/C(=C\c2ccc(-c3cccc(F)c3)o2)C(=O)N1Cc1ccc(F)cc1 2394365 OMHSLXYIIRMVDU-WQRHYEAKSA-N 380.350 4.318 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3337034 GDODRXJPMFLYSG-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB CCCCc1ccc(-c2csc(NC(=O)Cn3c(C)csc3=O)n2)cc1 11432527 QCJRDSJLEFSTCJ-UHFFFAOYSA-N 387.530 4.323 0 40 GIAB COc1cc(NC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)ccc1N1CCCC1=O 11447325 CMVDESGLTAMTQJ-CVEARBPZSA-N 384.863 4.218 0 40 GIAB COc1cccc(CNC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 12767288 WIOHQKIIAWXDCD-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB CCOc1cc2c(cc1CSc1nnc(-c3ccoc3C)n1C)O[C@@H](C)C2 12784610 HUJFGJPMPWPGFM-LBPRGKRZSA-N 385.489 4.398 0 40 GIAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8369097 AUWMVPWRNXSVRG-UTKZUKDTSA-N 399.874 4.169 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)NCc1ccccc1OC(F)F 12827410 CAWBURZNDKLRJZ-UHFFFAOYSA-N 376.186 4.290 0 40 GIAB O=C(CSc1nnc2sc3ccccc3n12)N1CCCc2ccccc21 3562750 ROHGFZLTJYVCGK-UHFFFAOYSA-N 380.498 4.016 0 40 GIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCO[C@@H](c2ccccc2)C1 12910330 LEKXCEIWARBXCK-HSZRJFAPSA-N 399.450 4.346 0 40 GIAB O=C(c1ccncc1)c1ccc(NC(=O)c2ccccc2Br)cc1 3625370 LFRLMRVSNCFVIL-UHFFFAOYSA-N 381.229 4.327 0 40 GIAB COc1ccc(NC(=O)CSc2ccc(Br)cc2)c(OC)c1 3606731 ORNRKBGGYLUECH-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1 13062831 VMKSUENTPJWJJY-UHFFFAOYSA-N 390.270 4.282 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)NCc1cccc(Cl)c1 17117315 KZXGCXFVZNICLB-UHFFFAOYSA-N 382.876 4.130 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)c1 13732648 PYPQLCPQIOCTTH-UHFFFAOYSA-N 379.441 4.357 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)[C@@H](C)c1c(C)noc1C 65476372 FQWLKERBXRKQAT-CABCVRRESA-N 383.492 4.357 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1CC2 5303939 FECUAMTUDDGPBB-UHFFFAOYSA-N 393.464 4.318 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 8657467 LEDBJVRQCPABLF-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB C[C@@H](NC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O)c1cccs1 8734181 SLGWSIWCPBPPAR-CYBMUJFWSA-N 395.509 4.064 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)no1 4835670 SUVSUYCSRCAYNV-UHFFFAOYSA-N 389.506 4.432 0 40 GIAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1 4872831 UZLWXPVYEILBLD-FQVRHNBASA-N 394.515 4.188 0 40 GIAB CC1CCN(CCc2nc3cc(NC(=O)c4ccc(F)cc4)ccc3n2C)CC1 5824515 KGXAXDCTTRIRTC-UHFFFAOYSA-N 394.494 4.239 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncccn1 6913467 ZATRDEIUCMUTCW-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB Cc1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)sc2c1 9206265 KFOPSCYYYMUEPF-UHFFFAOYSA-N 396.859 4.056 0 40 GIAB COc1cc(OC)c([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OC 7112609 UOCFFFFKILIOPZ-NRFANRHFSA-N 394.427 4.072 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O 7872131 NFEGPKFFUUOMDL-CQSZACIVSA-N 394.924 4.004 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccccc2Br)cc1 16548942 RTSJQOWFRUEVCS-GFCCVEGCSA-N 380.307 4.255 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(Br)o2)c1 8191088 HIVAFCNEHPFJQH-UHFFFAOYSA-N 389.205 4.448 0 40 GIAB CCOc1ccc(CNC(=O)c2sc(NCCc3ccccc3)nc2C)cc1 71326478 QIHQPXWQAJHZLU-UHFFFAOYSA-N 395.528 4.435 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c1 408702866 ITVGSFSLAUNUJK-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccc(N2CCCC2=O)c(NC(=O)CCCc2c[nH]c3ccccc23)c1 72325153 IAUGPZVOYFKENL-UHFFFAOYSA-N 391.471 4.265 0 40 GIAB biogenic O=C(CN1CC[C@H]1c1ccc(Cl)cc1)NCCc1ccc(OC(F)F)cc1 78970721 XXIOHKBFUBRULE-SFHVURJKSA-N 394.849 4.047 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 9819129 MVCXORWBLUVEGN-INIZCTEOSA-N 393.512 4.075 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1 408617367 ALGGNPCOXQOINB-UHFFFAOYSA-N 378.501 4.053 0 40 GIAB CNC(=O)c1cc(Oc2cccc(Oc3ncnc4ccsc34)c2C)ccn1 531195045 BXQGFJFQVQHVDG-UHFFFAOYSA-N 392.440 4.339 0 40 GIAB COc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1OC 32610083 AVHRCBHKAXQJDJ-UHFFFAOYSA-N 379.460 4.126 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1ccc(C(F)(F)F)nc1 675008145 DTBGFEHUQYPIMK-LBPRGKRZSA-N 398.431 4.354 0 40 GIAB Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 79497552 SOAPVXKVBFMBFG-KRWDZBQOSA-N 386.864 4.359 0 40 GIAB Cc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C 224188981 BGFXSQKMPQMFTD-UHFFFAOYSA-N 376.456 4.398 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224223667 LXJMLQYRCWPSAQ-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCN3CCCC3)cc2)CCC(C)CC1 225668493 SSXGVMNCUUSHFB-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NCC(C)C)c1 224168071 RTXHIYJRTHIKCX-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)c1 44932213 WCWRGHDSVPMQLE-UHFFFAOYSA-N 380.532 4.311 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 44313796 BCQMOWVJBHCWPE-SFHVURJKSA-N 393.508 4.460 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222903932 MMGJDJDWNNWBHP-GOSISDBHSA-N 398.522 4.317 0 40 GIAB O=C(O)/C=C/c1ccc(OCc2cccc(F)c2)c(I)c1 226333394 KAQCYLMDEMVGAT-FNORWQNLSA-N 398.171 4.107 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)cc1 40287983 SQAMDCVRHIAHPR-UHFFFAOYSA-N 397.814 4.327 0 40 GIAB C[C@@H]1CCC[C@@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@@H]12 195529560 BDPKJFSLBSZPBD-LBTNJELSSA-N 379.426 4.482 0 40 GIAB O=C(NCCCN1CCCCC1)c1ccc(CN2CCCc3ccccc32)cc1 44885705 GUMJAFDELHGRBX-UHFFFAOYSA-N 391.559 4.245 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC[C@@H](C)C1 225715829 HHVKBPWPJPNAFZ-AUSIDOKSSA-N 388.552 4.475 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2cc(Cl)ccc2Cl)no1 89262982 ASPIPJJXXUGEDW-UHFFFAOYSA-N 379.199 4.444 0 40 GIAB CO[C@@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1 253472097 JADNSQOLIAMZOC-KRWDZBQOSA-N 379.334 4.449 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(C(=O)c3ccccn3)[C@H](c3ccccc3)C[C@@]21C 257209169 BPGRTKXMCCMWCJ-FIXSFTCYSA-N 391.515 4.219 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257221174 DNUSTLFLRRDDBB-LJQANCHMSA-N 397.862 4.056 0 40 GIAB C[C@H](NC(=O)N[C@H]1CCCCc2cc(Br)ccc21)c1ccn(C)n1 661315888 UCGOAUCQDQCEKZ-SJCJKPOMSA-N 391.313 4.011 0 40 GIAB O=C(NCCn1ccc(-c2ccncc2)n1)NC(c1ccccc1)c1ccccc1 96098836 OPUIDPQBCOBARZ-UHFFFAOYSA-N 397.482 4.034 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc(C(C)=O)cc1OC 5509519 CCODXHGOAJLVMJ-UHFFFAOYSA-N 385.460 4.221 0 40 GIAB COCc1ccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1 11504282 AZTWAHPADKYCAS-UHFFFAOYSA-N 375.424 4.442 0 40 GIAB CC(C)c1nc(C2CCN(C(=O)c3cccnc3)CC2)ncc1-c1ccncc1 19451550 FQWXSPBPHBBHIX-UHFFFAOYSA-N 387.487 4.077 0 40 GIAB COc1ccc([C@H](NC(=O)C2(c3cccc(F)c3)CCOCC2)C2CC2)cc1 19662028 BMVJOSCVRKNPPK-OAQYLSRUSA-N 383.463 4.150 0 40 GIAB COc1ccc2[nH]c(C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)c(C)c2c1 19714855 MPSDKHSUOYRWBG-UHFFFAOYSA-N 391.471 4.282 0 40 GIAB CC(C)Cn1c(=N)n(CCOc2ccc(Br)cc2)c2ccccc21 19907336 ZRHFUKQPTUUHFE-UHFFFAOYSA-N 388.309 4.420 0 40 GIAB COc1cc(Cl)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 8106838 FGCBIZRZFKVMNE-VGOFMYFVSA-N 393.226 4.108 0 40 GIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)O 13073733 HSUKSFFBPZMVCZ-UHFFFAOYSA-N 395.480 4.084 0 40 GIAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)O 12860933 XFNYGKWBCJHCQE-ZWYWZRMZSA-N 390.520 4.375 0 40 GIAB biogenic Cc1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3Cc2cccc(C(F)(F)F)c2)cc1 1565552965 FGAQZERHMHFPEG-PMACEKPBSA-N 388.433 4.389 0 40 GIAB Cc1ccc(C(=O)N2CCc3sc(COCc4csc(C)n4)cc3C2)o1 1565551403 DVCPTGRKPJCQIA-UHFFFAOYSA-N 388.514 4.330 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)c1 4479411 ANVXXPDEMPSMQJ-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB O=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)c1ccc2c(c1)OCO2 4754204 DYVAPDGEQUPESB-UHFFFAOYSA-N 390.226 4.219 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)cc1OC 4854197 YAKRNGSGGYKRCF-NRFANRHFSA-N 377.444 4.142 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(F)c(F)c2)cc1 5256138 VRZHYJYZSGRRBR-HXUWFJFHSA-N 383.398 4.412 0 40 GIAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccccc1 7615988 GXCPXVNJGPURBB-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB Cn1nccc1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 11695057 PKTADVUQVLQCER-UHFFFAOYSA-N 388.452 4.027 0 40 GIAB Cn1cc([C@H]2CCCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)cn1 1775966986 ZVGURROKIDUSJZ-SFHVURJKSA-N 386.455 4.248 0 40 GIAB CCCn1cc(-c2nc(-c3ccc(OC)cc3)no2)c(=O)c2cc(F)ccc21 44169425 DYONHCXZBSREFZ-UHFFFAOYSA-N 379.391 4.276 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)C2(c3ccc(F)cc3)CC2)c2ccsc2)n1 575613949 MPBHKOMVLNNNPX-IBGZPJMESA-N 383.492 4.138 0 40 GIAB Cc1cc(Br)ccc1NC(=O)Cn1c(C)c(C=O)c2ccccc21 6714543 ZDQVEQOHYOFBKG-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1cc2ccccc2[nH]1 51315164 NPKKAGNHJHRKQJ-UHFFFAOYSA-N 398.216 4.337 0 40 GIAB O=C(O)CCCn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 628968 SQEPKWOCORROJG-UHFFFAOYSA-O 380.427 4.440 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)Nc4ccccc4)c(=O)c23)C1 646218 PIJWZIVQXVTLCZ-AWEZNQCLSA-N 395.528 4.248 0 40 GIAB CCCCCCn1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 2256194 CDYYWXMYCASOGE-UHFFFAOYSA-N 379.508 4.419 0 40 GIAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 2396762 ZWSBTWNCXIMKEJ-GAJHUEQPSA-N 398.237 4.146 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)c1 2685017 UPQSOURIMPOXSW-UHFFFAOYSA-N 384.409 4.371 0 40 GIAB C[C@H]1C[C@H](NC(=O)[C@]2(C)CC2(Br)Br)CC(C)(C)C1 2770686 WSBIMAVZWQQWPS-KWBADKCTSA-N 381.152 4.214 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SC(C)C)nc2c1 3220931 NERFMAHVMVRHGE-UHFFFAOYSA-N 378.475 4.138 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)COc1ccc(Cl)cc1Cl 3314019 DDTCUAUNBKUJIO-UHFFFAOYSA-N 383.227 4.327 0 40 GIAB CCc1cccc(C)c1NC(=O)COC(=O)COc1c(Cl)cccc1Cl 3350870 WTFDODQLEOFAOE-UHFFFAOYSA-N 396.270 4.425 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)nc3)n2)cc1OC 3361565 UCLHULMTPVONCN-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)nc1 3450028 CKFSLRRQJMYELH-UHFFFAOYSA-N 380.857 4.270 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CCC(=O)O 3634539 RHUQNXRMEPZGPL-UHFFFAOYSA-N 375.446 4.012 0 40 GIAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccccc3F)co2)n1 4518825 NJPHCZCOZFWMHE-UHFFFAOYSA-N 377.418 4.055 0 40 GIAB Cc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 4525919 VCYRCRKJMSHGIB-OAQYLSRUSA-N 389.524 4.469 0 40 GIAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC2=CCCCC2)o1 4649007 BLDHFIIDUDMQKL-PGMHBOJBSA-N 378.472 4.366 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)N1CCc2ccccc21)OCO3 4849523 OHPVYYQCZIYUAL-UHFFFAOYSA-N 392.480 4.207 0 40 GIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)c2ccco2)cc1OC 5055055 GHSNRIDSNNBBFP-OAHLLOKOSA-N 382.441 4.350 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)cc1 5222924 RNESMYOGWQGNQE-UHFFFAOYSA-N 386.498 4.028 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc3n2)cc1 5452056 KHUPRAVKZLKZGU-HOTGVXAUSA-N 376.456 4.160 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCc1c[nH]c2ccccc12 5578555 STYVZFYWQRLYER-UHFFFAOYSA-N 378.863 4.288 0 40 GIAB COC(=O)[C@H](C)Sc1nnc(COc2c(C)cccc2C)n1-c1ccccc1 5890240 MDUQITMMAUEWCK-INIZCTEOSA-N 397.500 4.117 0 40 GIAB CCOc1cccc2c1Oc1nc(-c3cccc(OC)c3O)nc(S)c1C2 6000621 SCTOYQDEEXAJTI-UHFFFAOYSA-N 382.441 4.242 0 40 GIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccc(Cl)cc1 6356676 WYDNOGDERUACDW-UHFFFAOYSA-N 386.908 4.425 0 40 GIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 6634934 TZJFZJQTNPTJCA-HNNXBMFYSA-N 381.263 4.217 0 40 GIAB CCCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c1ccc(F)cc1 6636143 LCHARESSPTXQBR-UHFFFAOYSA-N 395.459 4.414 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)COc2ccc(Cl)c3ccccc23)cc1 6642984 OXNQMWPPTJBPOA-UHFFFAOYSA-N 382.847 4.213 0 40 GIAB COc1cccc([C@H](CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)N2CCCC2)c1 6670207 ZYPHUSHKGQSNFC-QHCPKHFHSA-N 391.515 4.360 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C 7278115 UVRKDDNDRJTDCH-SFHVURJKSA-N 388.533 4.447 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nc(-c2ccc(OC)cc2)n[nH]1)c1ccccc1 7501105 AYKTVSIAQHOZAK-GOSISDBHSA-N 396.516 4.182 0 40 GIAB COc1ccc(C2=N/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1OC 7973560 NJUAFABGDYEBBL-ZSOIEALJSA-N 378.211 4.355 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N2CCC[C@H]2c2cccs2)cc1 8013032 IKXUATWDVCXNAQ-KRWDZBQOSA-N 399.541 4.398 0 40 GIAB O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)N(c1ccccc1)c1ccccc1 8016918 VWCSYCMHVNZLPL-UHFFFAOYSA-N 391.496 4.106 0 40 GIAB COc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1 8738434 LGBCNLBNHIYVEA-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2cc(C)ccc2C(C)C)cc1 8916050 JKOXOLJOHYJISR-UHFFFAOYSA-N 381.432 4.195 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9054162 YVITXEJYGCJHMF-MRXNPFEDSA-N 381.863 4.312 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCCN1C(=O)c1cccs1 9154365 JWZCQWVVAMKNPL-MRXNPFEDSA-N 386.517 4.298 0 40 GIAB Cc1sc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)nc1-c1ccccc1 9350707 BNPAPUKKBOGGGO-HNNXBMFYSA-N 397.525 4.423 0 40 GIAB COc1cc(OC)cc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c1 9668728 LAGXDYPJPLSYRG-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1 10510197 IYSCJBUIWAHJOV-OALUTQOASA-N 390.405 4.284 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 10821236 QZVXXMHOSUSAHC-HNNXBMFYSA-N 385.920 4.365 0 40 GIAB O=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc(N2CCCCC2)cc1 12537570 SPQDDJUILRRNIG-UHFFFAOYSA-N 396.438 4.217 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@H]1COc2ccccc2C1 12634381 OUXCHCBVNZZMNZ-OAHLLOKOSA-N 390.405 4.495 0 40 GIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCc2sccc2C1 12729277 TYIXITODCLHYQI-UHFFFAOYSA-N 378.482 4.013 0 40 GIAB CCc1ccc2c(CC(=O)N[C@H](c3cccc(F)c3)c3nccn3C)coc2c1 12741849 DFPUTTYJSQDAEV-JOCHJYFZSA-N 391.446 4.316 0 40 GIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)cc1Cl 12793920 HYJCXGVZFLZGGU-UHFFFAOYSA-N 390.270 4.349 0 40 GIAB O=C(NCc1ccccn1)c1cccc(COc2ccc(Br)cc2)c1 12969564 LGLBEVUDQSFLPE-UHFFFAOYSA-N 397.272 4.353 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1 12995230 BVLKDHPIOQMSMY-ZDUSSCGKSA-N 386.908 4.073 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)cc1C 13022419 DKEMSPABLSXKQF-GOSISDBHSA-N 393.487 4.068 0 40 GIAB COC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(Cl)cc3)nc2c1 13140932 OJOMCWFEUWGZEP-ZSOIEALJSA-N 375.211 4.100 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1 14225551 FZHWOQAIVOVEHP-UHFFFAOYSA-N 387.480 4.169 0 40 GIAB CCN1C(=O)[C@H](Cc2cc(OC)ccc2OC)c2cc(Br)ccc21 15018209 RSDMDJZDUAANFD-MRXNPFEDSA-N 390.277 4.159 0 40 GIAB O=C(Nc1ccc(Br)cc1Cl)c1cc(=O)[nH]c2ccccc12 16046514 RXGNQALKBXAXAZ-UHFFFAOYSA-N 377.625 4.196 0 40 GIAB COc1cc(OC)c(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1Cl 16231663 KTNMPZPJHWQUFA-UHFFFAOYSA-N 395.711 4.234 0 40 GIAB COc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1Cc1ccccc1 16274175 WNCMMKVKCFEOHX-UHFFFAOYSA-N 389.451 4.238 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(OCc2c(F)cccc2Cl)cc1 16383752 SGKXORNSFXXMSD-RNWGTBAESA-N 397.833 4.370 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)N[C@H](c1ccc(Cl)cc1)N3 19897361 PIRKJSFYBXNFKD-GOSISDBHSA-N 389.846 4.236 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1)c1cnc(-c2ccccc2)[nH]c1=O 19937313 FZBOTADSNXTOBC-UHFFFAOYSA-N 383.407 4.482 0 40 GIAB COc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)c1 20289268 CJWJDZWKLAYCPS-QGZVFWFLSA-N 393.270 4.245 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)sc2Cl)c1 21631494 RWVDYPDRVROWQU-SECBINFHSA-N 386.256 4.442 0 40 GIAB CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCCO)cc1 22855952 QHSVEDMHESGRSW-DQRAZIAOSA-N 384.501 4.239 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cnccn1 23723422 MDRFHGSUEMWAJI-INIZCTEOSA-N 376.847 4.173 0 40 GIAB Cc1ccc2nc3c(c(C(=O)Nc4cnc5c(c4)c(C)nn5C)c2c1)CCCC3 24032830 WIDXNSRGXPIIBU-UHFFFAOYSA-N 385.471 4.264 0 40 GIAB CCCOc1ccccc1C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCC1 27747118 BSCGCKMZSYWEGQ-NRFANRHFSA-N 382.504 4.051 0 40 GIAB biogenic O=C(COc1ccccc1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 28226279 OCNQDXUNEMHCPL-UHFFFAOYSA-N 376.243 4.256 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3ccccc3Cl)n2)cc1 28287575 MTAFLJWRHCOCBC-UHFFFAOYSA-N 389.864 4.275 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)o2)c(C)c1Br 28575740 SQNLQEUVWZMKEX-VXGBXAGGSA-N 394.313 4.022 0 40 GIAB CCOc1ccc(NC(=O)c2ccccc2OCc2ccncc2)cc1OC 32084464 UQMCJCPUJJSBJQ-UHFFFAOYSA-N 378.428 4.320 0 40 GIAB C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)N1CCc2ccccc2C1 32752759 UYWNBWLDBCLHIB-ZDUSSCGKSA-N 387.455 4.497 0 40 GIAB CSc1ncc(Cl)c(C(=O)Nc2cc(NC(=O)C(C)C)ccc2C)n1 32931431 MVDJLZKQIJENOK-UHFFFAOYSA-N 378.885 4.007 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCCCCC3)cc2)c1C 38858231 BIQWBLUVNCLWIU-UHFFFAOYSA-N 380.488 4.410 0 40 GIAB COc1cccc(CN(C)C(=O)c2sc(-c3cccs3)nc2C)c1OC 39517157 CXGJJZGWIOAKKL-UHFFFAOYSA-N 388.514 4.469 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@H](C)c2ccccc2)ccc1Br 41095183 NXSYSIKZZDYYMC-CYBMUJFWSA-N 398.322 4.277 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1C 44911661 DOVUUBRCNQXQEE-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cnc(-c2ccccc2)s1 46904405 WPMCFCXEQPMJKT-KRWDZBQOSA-N 381.501 4.360 0 40 GIAB O=C(NCCCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 48284936 IIQNCWKPRDMULN-UHFFFAOYSA-N 387.332 4.050 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 57024324 FCWHDHFMJVKLET-CYBMUJFWSA-N 396.293 4.282 0 40 GIAB CC[C@H](C(=O)NC1CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57291867 VEQGNGFCKIMJQN-LJQANCHMSA-N 397.485 4.055 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(Cl)ccc3C)n2)cc1C 57427480 LJJOPSXDIGMSAG-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB Cc1cc(Sc2nnc3sc4ccccc4n23)nc(-c2ccccn2)n1 68662286 RFLSOPQJQGHFRO-UHFFFAOYSA-N 376.470 4.256 0 40 GIAB C[C@H](NC(=O)c1occc1-c1ccccc1)c1cccc(N2CCOC2=O)c1 68664208 UYXJIWONHGPZNH-HNNXBMFYSA-N 376.412 4.394 0 40 GIAB Cc1cc(C)c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c(N)c1 70462892 KAIQZBLSTHOZOL-UHFFFAOYSA-N 377.282 4.444 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(NC3CCC3)nc2)cc1 72213877 LTQCEYGBCADHQF-FQEVSTJZSA-N 385.533 4.270 0 40 GIAB COc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)cc1 72349431 SLTODWHIUFXQLK-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB O=C(Nc1ccc(Sc2nncs2)cc1)C1(c2ccccc2)CCOCC1 84525221 YTUBNENXZAJCBB-UHFFFAOYSA-N 397.525 4.376 0 40 GIAB CC(=O)N1CCc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2C1 96120183 AAONREKMALQBAB-UHFFFAOYSA-N 390.405 4.181 0 40 GIAB Clc1ccc2oc(-c3ccccc3)c/c(=N\CCCN3CCOCC3)c2c1 100267094 ZLEGKVYSTRWXKB-HIXSDJFHSA-N 382.891 4.376 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 205670735 IOMAYCUJEXTJAU-OQLLNIDSSA-N 391.832 4.199 0 40 GIAB CCOc1ccc(CNC(=O)COc2cccc3ccccc23)cc1OCC 218911015 AYVSSOJGHWNBLK-UHFFFAOYSA-N 379.456 4.332 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OC)cc1 222887658 IERFRDPRLQZNCN-NHCUHLMSSA-N 392.528 4.263 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223710519 LOXUZRUHWRFMNC-CQSZACIVSA-N 393.314 4.089 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223720045 SBDTUEKPQSZVAA-GOSISDBHSA-N 396.556 4.255 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)cc1 223955365 ZUFJCHKRZIGBID-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB CC(C)CNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@@H](C)C2)n1 225892060 OXHWSSWLVXBEHS-MRXNPFEDSA-N 399.564 4.448 0 40 GIAB CCOC(=O)COc1ccc(NC(=O)C(C)(C)Cc2ccc(Cl)cc2)cc1 225943202 KWMLLKMWIAQRIG-UHFFFAOYSA-N 389.879 4.489 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 243558051 OKHWXLVJRFBNPP-UHFFFAOYSA-N 380.488 4.310 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 245227292 KMDUQRXCELLAMU-DYWXZXKOSA-N 399.922 4.262 0 40 GIAB O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)cc1 247517008 WAGZRJUINRGTPW-VWCSCAALSA-N 380.532 4.019 0 40 GIAB Cc1cccc(Nc2cc(C)nc(C3CCN(Cc4cn(C)nc4C)CC3)c2)n1 257292017 QJPVGXXYMAHMKA-UHFFFAOYSA-N 390.535 4.259 0 40 GIAB C[C@H](CCc1ccccc1)Nc1cc(-c2cc(C(C)(C)C)nn2C)nc(N)n1 257335614 YLBNPZVZYYUYNW-OAHLLOKOSA-N 378.524 4.190 0 40 GIAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408677969 CHXSSEXVRJCHLO-KDURUIRLSA-N 396.874 4.073 0 40 GIAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1ccc2c(c1)OCO2 408714415 QDILKOZEGGERPM-UHFFFAOYSA-N 393.443 4.035 0 40 GIAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(C)C2=O)cc1Br 408819448 SEUGVWFHRGZWCS-POHAHGRESA-N 376.659 4.167 0 40 GIAB CC(C)C1=NN(C(=O)c2ccc(-c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 409061696 ZZDHHPXVBSONPX-LJQANCHMSA-N 376.378 4.462 0 40 GIAB CO[C@@H](C)c1nc(CNC(=O)NC2(c3ccc(F)cc3F)CCCC2)cs1 535520229 RIYMOWOZKFGQIF-LBPRGKRZSA-N 395.475 4.397 0 40 GIAB COc1ccc(-c2csc3nc([C@@H]4CCO[C@H](C)C4)nc(O)c23)cc1OC 539772866 OCUZMDJMYBBRJA-DGCLKSJQSA-N 386.473 4.364 0 40 GIAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccn(C2CCOCC2)n1 625395811 RTEJRUWSBYHWOW-UHFFFAOYSA-N 394.456 4.357 0 40 GIAB C[C@@H]1[C@@H](O)C[C@@H]2C[C@H]1[C@H](c1ccccc1OCCN1CCCCC1)OC2(C)C 2037844221 PIALEQHQLPTNBK-WNOJEFIBSA-N 387.564 4.424 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@H](c2cccc(-c3cnc4ccc(F)cn34)n2)C1 2037845935 IAAOERVYWUBECT-OAHLLOKOSA-N 380.467 4.288 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2C[C@@H]1C)OCO3 930028 XQAPDTFZWAMSEY-AWEZNQCLSA-N 392.480 4.342 0 40 GIAB aggregator C[C@H](NC(=O)CCCCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@H]1C2 102624466 MRLNRUXQOYGTBZ-ZBJWQKIUSA-N 388.596 4.429 0 40 GIAB CC(C)c1ccc(CCNC(=O)c2cccc(I)c2)cc1 6218687 VTNHRXNONNTBKA-UHFFFAOYSA-N 393.268 4.387 0 40 GIAB CC(C)c1ccc(OCC(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 6365135 BBGCCBLPTOLVJP-UHFFFAOYSA-N 386.561 4.148 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccccc2)cc1 6679261 FTXOXDNKTQEHJO-LIRRHRJNSA-N 379.485 4.353 0 40 GIAB CC[C@]1(c2ccc(-[n+]3c(C)cc(-c4ccccc4)cc3C)cc2)CCC(=O)NC1=O 6791334 NSOWFYZXROQOAP-AREMUKBSSA-O 399.514 4.332 0 40 GIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1c(C)cccc1C)S(C)(=O)=O 10433895 IITRNIUPGMCKOA-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB COc1ccc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1F 8185430 QCXBMDDSVAIZBV-UHFFFAOYSA-N 383.375 4.345 0 40 GIAB CN1C(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C(=O)C12CCCCC2 8745936 DSHLTWHEBNCPBY-UHFFFAOYSA-N 391.471 4.036 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1 100426521 KWQTZZDHHSSZHQ-PMACEKPBSA-N 381.451 4.173 0 40 GIAB COc1ccc2oc(=O)c(-c3nnc(-c4cccc(Br)c4)o3)cc2c1 652027 HUQGYDNQGNKYCX-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1 634104 AYVAXKMJWDENIR-UHFFFAOYSA-N 389.455 4.408 0 40 GIAB CCCN1CCN([C@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)CC1 22777225 DKKDLBZUAWQACB-GOSISDBHSA-N 392.547 4.169 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890874 NUIMIDYIHUSTSV-SNVBAGLBSA-N 387.402 4.308 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(OC(F)(F)F)cc1 1089627 YBBKWEWNYQODKT-UHFFFAOYSA-N 386.329 4.337 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1NC1CCCCC1)c1ccccc1 3169536 UUYBKAGYSYXLMP-UHFFFAOYSA-N 382.489 4.175 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nn2c(O)cc([C@H](C)Cn3nccc3C)nc12 100775517 LPQHGSRVHJZOEL-GFCCVEGCSA-N 381.867 4.372 0 40 GIAB Cc1nc2ccccn2c1CN1CCN(c2ccnc3cc(Cl)ccc23)CC1 12576485 PVFCBIRLTQDHKT-UHFFFAOYSA-N 391.906 4.167 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)c1occc1CS(=O)(=O)c1ccccc1 22020396 LSYPNJGYRRJDLI-UHFFFAOYSA-N 393.823 4.298 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1sc2ccccc2c1Cl 3234650 LJWOKQWELDZYRP-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB O=C(c1cnn(C(=O)CSc2ccc(Cl)cc2)c1)c1cc(F)ccc1O 3299664 BUAILZCZZBVXSM-UHFFFAOYSA-N 390.823 4.045 0 40 GIAB Cc1ccc(-c2cnc(NC(=O)CC[C@H]3C(=O)Nc4ccccc43)n2C)cc1C 100783471 ODVYEWCMBLCKSK-GOSISDBHSA-N 388.471 4.159 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 3217170 NHYBGGRYIFUECB-MRXNPFEDSA-N 376.250 4.125 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1cccc2ccccc12 3353094 IVRAWRDLQPPDJA-CQSZACIVSA-N 377.444 4.246 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(Cl)cc3Cl)N2C1=O 2247969 IRZNQEOPNGBRNC-JSGCOSHPSA-N 399.299 4.205 0 40 GIAB CCc1ccc2oc(C(=O)Nc3ccnn3Cc3ccc(C)cc3)cc(=O)c2c1 28292718 AHFLQLTZWRDCNC-UHFFFAOYSA-N 387.439 4.161 0 40 GIAB Cc1nc2ccc(NS(=O)(=O)c3ccc(Br)c(C)c3)cc2o1 12775254 CGODXPNMXLHQOG-UHFFFAOYSA-N 381.251 4.008 0 40 GIAB CONC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 12808122 TZCIUPHWNUPKAO-UHFFFAOYSA-N 392.846 4.091 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCCC[C@@H]1c1nc2ccccc2s1 12809606 NBKOAXCJCWMTPS-MRXNPFEDSA-N 376.478 4.351 0 40 GIAB COc1cc(CC(=O)N2CC[C@H](C)Sc3ccccc32)cc(OC)c1OC 3428202 KZXDQLJOMVMYSY-AWEZNQCLSA-N 387.501 4.172 0 40 GIAB CCOc1ccccc1/C=C/C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12943573 VHYXWNZNRPJODB-RDELFYGPSA-N 379.456 4.233 0 40 GIAB OC1(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)CCCCC1 49998825 CZSQRGBZBCYIFH-UHFFFAOYSA-N 380.517 4.176 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)n[nH]2)c1 5210800 XRGLAPRVBCNDKF-AWEZNQCLSA-N 380.473 4.102 0 40 GIAB COc1cccc(NC2=NN=C(c3cc(C)n(C[C@H]4CCCO4)c3C)CS2)c1 6367538 YSZVLAGTIXGDCQ-GOSISDBHSA-N 398.532 4.212 0 40 GIAB C[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 6353674 TYLLVCMVYJJKGJ-LBPRGKRZSA-N 386.835 4.038 0 40 GIAB Cc1sc(CNC(=O)N2C[C@H](C)OC(C)(C)C2)nc1-c1ccc(Cl)cc1 65696610 VSJWTEQTROWGGZ-LBPRGKRZSA-N 393.940 4.481 0 40 GIAB C[C@@H](Oc1cccc(Br)c1)C(=O)NCc1ccc(-n2cccc2)cc1 4628802 ZLBZQIUEGBOBIX-OAHLLOKOSA-N 399.288 4.324 0 40 GIAB Cc1csc(SCc2c(C(=O)N3CCO[C@H](C)C3)oc3ccccc23)n1 22131316 CJZFABAQCYTWCU-CYBMUJFWSA-N 388.514 4.351 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ccccc1Cl 5637993 XKYCIIPWROKEHU-UHFFFAOYSA-N 383.300 4.183 0 40 GIAB O=C(CSc1nnc(NC2CCCCC2)s1)N1CCCc2ccccc21 6829769 XLGUACRBCMILNU-UHFFFAOYSA-N 388.562 4.354 0 40 GIAB Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1F 67293355 FRMUACIQBUASGP-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB Cc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)o1 96114006 DCWGFJGUWJPTBT-GHTZIAJQSA-N 387.391 4.226 0 40 GIAB biogenic COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@@H](c2ccccc2)C1=O 15413579 KLJFZXPSMKRCJT-QHCPKHFHSA-N 386.451 4.125 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1cc(=O)c2ccccc2o1 7414246 HUQCRYSEDPYBNM-UHFFFAOYSA-N 392.363 4.073 0 40 GIAB Cc1ccc(C(=O)[C@@H]2C(c3ccc(C)cc3)=NO[C@@]23C(=O)Nc2ccccc23)cc1 15972827 IHPSCQSJANIJAV-SQJMNOBHSA-N 396.446 4.384 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1 8174731 LIBJSUBWDFMVIR-UHFFFAOYSA-N 394.475 4.203 0 40 GIAB O=C1CCc2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3C(F)(F)F)c(F)cc2N1 97165448 MGZVDJMICPIBPO-OLZOCXBDSA-N 392.352 4.471 0 40 GIAB CCN([C@@H](c1ccc(C)cc1)c1cccnc1)S(=O)(=O)c1ccccc1OC 72313061 WEBVTNPMRDGDQG-QFIPXVFZSA-N 396.512 4.199 0 40 GIAB COc1ccc(CN2C(=O)CS[C@@H]2c2ccc(Br)cc2)cc1 19927134 PVYDZUDMYGIZBK-QGZVFWFLSA-N 378.291 4.232 0 40 GIAB CCCC[C@@H](NC(=O)c1ccc(OC)c(-c2ccccn2)c1)C(=O)OC(C)(C)C 95943176 MSJKJLBDJOCTHH-LJQANCHMSA-N 398.503 4.388 0 40 GIAB CC(=O)OCCc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 95996803 QEWSMMPAWMJMJX-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB COCc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)no1 95962071 FTKRRIJHDOXZDA-UHFFFAOYSA-N 395.387 4.107 0 40 GIAB Cc1ncsc1CN1CCC[C@@H]1c1ncn2cc(-c3cccnc3)ccc12 306144517 ZHOKLVPVILVAAV-GOSISDBHSA-N 375.501 4.498 0 40 GIAB O=C(Nc1cccc(-c2ccccc2)c1)N1CCC2(CC1)CCS(=O)(=O)CC2 519804273 WHNCKDOSYUCSTR-UHFFFAOYSA-N 398.528 4.176 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nc4cnccc4o3)cc2)cc1OC 32096078 USYYFEKXYDNBSN-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB O=S(=O)(Oc1ccc2c(-c3ccc(F)cc3)noc2c1)c1cccs1 32094181 GZAQUWRRCUTWAJ-UHFFFAOYSA-N 375.402 4.463 0 40 GIAB O[C@H](c1cccnc1)c1ccccc1N1CCN(Cc2cccc(Cl)c2)CC1 72340655 IZQYGHWCGGMLHZ-HSZRJFAPSA-N 393.918 4.139 0 40 GIAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCc3ccccc32)N2CCCCC2)cc1 32759020 PAVHRJCDVRXTBY-DNQXCXABSA-N 392.543 4.459 0 40 GIAB CCCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)c2ccccc2n1 35291561 UEFQXDWAISUSMX-UHFFFAOYSA-N 397.500 4.330 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 47156170 UAAHPSJPAFCZMA-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2)c1ccc(Cl)s1 49030275 NXTHDLRPOWGJEM-CYBMUJFWSA-N 390.892 4.431 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225515194 HLWCHIYULHVNDM-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCC 225514665 PKMGGWHZUDBTMS-QFIPXVFZSA-N 398.522 4.482 0 40 GIAB Cc1cc(Nc2ccc(NC(=O)/C=C/c3ccco3)cc2)nc(N2CCCC2)n1 49028139 YSOTXLHLUZWFLO-ZHACJKMWSA-N 389.459 4.374 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)o1 40080765 SAFANHMHZUUXOU-FCPJTSCMSA-N 379.382 4.058 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2ccc(Cl)cc2F)cc1OC 223859099 WFXHTSZYMRDXBQ-UHFFFAOYSA-N 397.899 4.388 0 40 GIAB CCc1ccccc1N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O 224660230 BPMHGEMUAQWOKI-UHFFFAOYSA-N 396.597 4.126 0 40 GIAB CCn1c(CN(CCCn2ccnc2)Cc2ccc(F)cc2)nc2ccccc21 43277676 SBXLXGLYRQIWRM-UHFFFAOYSA-N 391.494 4.484 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225727193 ADUSDHAAIINLTF-HDICACEKSA-N 376.541 4.187 0 40 GIAB COc1ccc([C@@H](C)Nc2ncncc2-c2nc(-c3cccs3)no2)cc1 225579199 NMQSWELPMRRHNE-GFCCVEGCSA-N 379.445 4.437 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]2CC[C@@]2(C)[C@H](OC(C)=O)CC[C@H]32)C1 257348718 ICLVBZVECAGRBZ-ZCNZEQCVSA-N 390.520 4.072 0 40 GIAB O=C(CCC1CCCC1)N1CCO[C@H](c2ccc(Nc3ccc(F)cn3)cn2)C1 257269065 MOKRRRAWTNXHKT-FQEVSTJZSA-N 398.482 4.230 0 40 GIAB CC(=O)N[C@]12CCO[C@@H](c3c(C)cccc3C)[C@@H]1C[C@H]1C[C@H]2[C@@H](C)NC1(C)C 257274027 NJFYRENHIGVRQI-WNESWISSSA-N 384.564 4.052 0 40 GIAB Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NS(=O)(=O)c1cccc(F)c1 592990692 BITAVTBTWWHVGN-UHFFFAOYSA-N 387.480 4.418 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2c(ncn2-c2ccc(F)cc2)C1 679703566 FSHXMEPNUWKTAI-UHFFFAOYSA-N 394.837 4.345 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc2ccccc2s1 1212463375 PSINMUORPUCQHB-SFHVURJKSA-N 383.494 4.066 0 40 GIAB COc1ccccc1CN1CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c2ccccn2)C1 72398570 SJEDRJWHEXZCCO-KNQAVFIVSA-N 395.547 4.206 0 40 GIAB CC[C@@H](C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1 77101198 MTZBKESHQICWRO-OAHLLOKOSA-N 391.437 4.227 0 40 GIAB O=C(NCc1cccc2ccccc12)NCC1(c2ccsc2)CCOCC1 952989570 JHGVEYSHCYIRCP-UHFFFAOYSA-N 380.513 4.449 0 40 GIAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(Cc3ccccn3)C[C@@H]1CCO2 1534646537 MVYOCXHGDXYFPQ-PMACEKPBSA-N 393.531 4.454 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1 5284109 XYMBABHJTJODGM-LJQANCHMSA-N 385.508 4.053 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1N1CCCCS1(=O)=O 5439700 APFYONWJERBVPW-UHFFFAOYSA-N 386.517 4.301 0 40 GIAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)S2)cc1 16440261 XVXLWSNRUPBZAU-OQLLNIDSSA-N 389.820 4.339 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@H](Cc1ccsc1)c1ccccn1 19119073 VJGJCCOWPDLXGT-CZUORRHYSA-N 390.459 4.247 0 40 GIAB O=C(c1cc(C2CCN(Cc3ccc(Cl)cc3)CC2)no1)N1CCCCC1 19333836 CDXVVZYUCZHJSF-UHFFFAOYSA-N 387.911 4.334 0 40 GIAB Cc1nn([C@H](C)C(=O)Nc2ccc(OC3CCCC3)cc2)c(=O)c2ccccc12 19656637 QDPXLXTZZNKZKD-MRXNPFEDSA-N 391.471 4.226 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703664 HHSGGCIQZXYFFY-FQEVSTJZSA-N 397.425 4.287 0 40 GIAB COc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C)nc3onc(C)c23)c1 19715890 OJKMDEXLCABKMK-SFHVURJKSA-N 393.487 4.476 0 40 GIAB O=C1NC(=O)/C(=C\c2c(OCc3ccccc3Cl)ccc3ccccc23)N1 4526110 PPNGCVJCKNLWLI-WOJGMQOQSA-N 378.815 4.253 0 40 GIAB Cc1ccc(C)c(Cn2cc(C(=O)O)c(=O)c3ccc(C(F)(F)F)cc32)c1 1889298583 OJWLRGMXKLFBMB-UHFFFAOYSA-N 375.346 4.384 0 40 GIAB CC(=O)NCCc1ccc(C(=O)NCc2cccc(Oc3ccccc3)c2)cc1 32362460 JEVSZHRZQVVWQX-UHFFFAOYSA-N 388.467 4.088 0 40 GIAB COc1ccc(N2C[C@H](C(=O)N[C@@H](c3cccs3)C3CCCC3)CC2=O)cc1 32397756 ZSYAACGEWJKWHL-IIBYNOLFSA-N 398.528 4.157 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2060993444 RUDATBOHQWOJDD-PTHVQULESA-N 392.580 4.478 0 40 GIAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 712652 KTKROEZNXTXIOY-NHCUHLMSSA-N 394.467 4.030 0 40 GIAB O=C(O)c1cc(-n2c(S)nnc2Cc2ccc(Cl)cc2)ccc1Cl 6659247 HKUNICWHOQJZLQ-UHFFFAOYSA-N 380.256 4.152 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1Br 41096641 MEGDQGHZXCTQHE-ZDUSSCGKSA-N 380.307 4.206 0 40 GIAB C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 40088888 UKSHUWCVCUJTDR-BLLLJJGKSA-N 378.457 4.052 0 40 GIAB COc1ccc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c1 40268909 UTIAUVJIJKRYST-MRXNPFEDSA-N 385.370 4.291 0 40 GIAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 6953517 HMKUBOBXOWEIPN-UHFFFAOYSA-N 392.455 4.333 0 40 GIAB CCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccccc1Cl 7602487 BBOMHKNRMFDPTO-UHFFFAOYSA-N 393.274 4.306 0 40 GIAB CCN(C(=O)NC1CCN(Cc2ccccc2)CC1)[C@H](C)c1cccc(OC)c1 32927859 FVKVIIWERYFTRL-LJQANCHMSA-N 395.547 4.452 0 40 GIAB CCOC(=O)[C@H]1[C@@H]2CC[C@H](C2=C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)O 104057176 GBHURFLRLGCTSB-UBBRYJJRSA-N 376.452 4.408 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)c2)n1 33125188 AZAJIFXGQCEUPG-MRXNPFEDSA-N 379.847 4.295 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 10127812 MXUYAQYWLFHHRW-CVAIRZPRSA-N 399.535 4.299 0 40 GIAB COC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc2c1CCCC2 2743485 MOVMCVJFJVWQKP-UHFFFAOYSA-N 381.400 4.267 0 40 GIAB Ic1ccc(CSc2nnc(-c3cccnc3)o2)cc1 10475539 POPIHSHGXCPPAA-UHFFFAOYSA-N 395.225 4.029 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(N3CCCCC3)n2C2CC2)cc1 8726469 QFXJOIKLYTVYBM-HNNXBMFYSA-N 399.564 4.285 0 40 GIAB O=C(CSCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(F)cc1 646353 JDZQXYQIULXSNH-UHFFFAOYSA-N 387.263 4.443 0 40 GIAB NC(=O)COc1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 22527842 XGWXYEGXPLCOAC-UHFFFAOYSA-N 397.434 4.018 0 40 GIAB O=C(COc1ccc(Br)cc1F)NC1CCC(C(F)(F)F)CC1 22743619 CKSNIPHUHITDFZ-UHFFFAOYSA-N 398.194 4.204 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)NC[C@@H](c1ccco1)N1CCCCC1 22917033 RPAQNJHCNHIHAG-SFHVURJKSA-N 379.460 4.200 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 9062812 JDMUWRDRLNNOFD-SFHVURJKSA-N 393.531 4.066 0 40 GIAB COc1cc(/C=C2/N=C3CCCCCN3C2=O)ccc1OCc1csc(C)n1 104700903 LIRYRZCNKURKGU-LICLKQGHSA-N 397.500 4.195 0 40 GIAB CC(=O)Nc1ccc(CNCc2ccc(CN3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 47721621 VIVBXINZMNMIBM-KDURUIRLSA-N 379.548 4.413 0 40 GIAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1c(Cl)ccc2cccnc12 84409564 BNSNTCRFPJCTOZ-INIZCTEOSA-N 392.883 4.481 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(Cc1ccc(Br)cc1)C=C2 1399806 GTYSBFSOKXKCGP-UHFFFAOYSA-N 388.261 4.022 0 40 GIAB CCOC(=O)c1csc(-n2nc(-c3ccc(C)cc3)cc2C(F)(F)F)n1 1413635 YBTJLJMWANPEEQ-UHFFFAOYSA-N 381.379 4.500 0 40 GIAB O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cccc(Cn2cccn2)c1 28240858 ZUBIEXGNYZIZEF-UHFFFAOYSA-N 377.835 4.023 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)[C@H]1CCCN(C(=O)c2cccs2)C1 12527910 JCJKKKFHPCHECP-ZDUSSCGKSA-N 399.903 4.441 0 40 GIAB Cc1cc(C)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)cc1C 9641323 KGDCGTNSJXVGCF-DEOSSOPVSA-N 392.499 4.385 0 40 GIAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 3288438 ATUVXZFPMYBZEN-IAGOWNOFSA-N 394.515 4.308 0 40 GIAB Cc1c(NC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 58823202 YQLMVUNQVMYFKO-ZDUSSCGKSA-N 384.867 4.021 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nccn1C 12601393 INNPMMKBYZKNDU-HXUWFJFHSA-N 377.488 4.246 0 40 GIAB Cc1nc(N2CCC(N(C)CC(F)F)CC2)c2c(CC(C)C)csc2n1 72313956 COEBMNIWZQTJCI-UHFFFAOYSA-N 382.524 4.364 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)c1 28218524 ZSXJZSLJBARSIR-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1NCc1ccc(F)cc1)N1CCSCC1 72328499 CHHKTIALDIGNSY-UHFFFAOYSA-N 399.466 4.314 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 48255069 BJNNEJNMKJNPJS-IAGOWNOFSA-N 388.556 4.079 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1 113961803 KYUABBCGAHEPFU-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccccc1C(=O)c1ccccc1 12896302 GZGQQCBCPFKEMV-OAQYLSRUSA-N 388.467 4.078 0 40 GIAB O=C(Nc1cc(Cl)cc2cccnc12)c1cccc(NC(=O)[C@H]2CCCO2)c1 12824041 JTYOVCZLLAIKKK-GOSISDBHSA-N 395.846 4.258 0 40 GIAB CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1 409098703 OUHHKHWLKZAKAJ-UHFFFAOYSA-N 384.480 4.471 0 40 GIAB CCOc1ccc2ccccc2c1[C@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1 5274698 OSMCXWYVGORVMU-FQEVSTJZSA-N 393.512 4.142 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)OCc1csc(-c2ccsc2)n1 19357626 HAXSHIQREVRWIN-XMMPIXPASA-N 377.512 4.356 0 40 GIAB COC(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cc1 14139099 JELRUTKVBXDLDY-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB CNS(=O)(=O)c1ccc(Nc2cc(C)nc3cc(C(F)(F)F)ccc23)cc1 5520805 CPOWTETUASAIOI-UHFFFAOYSA-N 395.406 4.214 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc3nc(C)c(C)nc3c2)c(C)c1 5518721 ZSRRFDQRFFOVLP-QGZVFWFLSA-N 391.471 4.356 0 40 GIAB CCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)s1 6881127 UJYDQZXGVMXPDQ-UHFFFAOYSA-N 392.488 4.345 0 40 GIAB CCNC(=O)COC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1 6839758 JUPZTAOCUGCEGR-UHFFFAOYSA-N 394.496 4.007 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2Cc2ccccc2)cc1 5937421 NFSALCPBHAUJES-UHFFFAOYSA-N 393.508 4.388 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1ccn(CC(F)(F)F)n1)c1ccccc1 96003879 CQUMINXTLSDZMU-KRWDZBQOSA-N 392.356 4.376 0 40 GIAB CC(C)n1cnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 7289418 MDUZBZSPKHKYMW-KRWDZBQOSA-N 390.509 4.058 0 40 GIAB Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(Cl)cc2F)n1 7342011 UIAVQLKRGIZDRF-UHFFFAOYSA-N 376.844 4.303 0 40 GIAB COc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1 16284441 ZPHQTNWQDNJRIN-UHFFFAOYSA-N 376.391 4.129 0 40 GIAB CC(=O)NCc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1 8042083 OAWFQZUSEUGEDQ-UHFFFAOYSA-N 391.496 4.462 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1 8490140 PGGSHBHQLCARHG-RYUDHWBXSA-N 394.928 4.015 0 40 GIAB CN1CCN(CCO[C@H]2c3ccccc3CSc3ccc(Cl)cc32)CC1 19802424 HTQNTTWSGOYWOJ-NRFANRHFSA-N 388.964 4.299 0 40 GIAB aggregator COC(=O)c1sc(NC(=O)c2noc3c2CCCCC3)nc1C1CCCC1 97166036 OFFSMQZKZJIERD-UHFFFAOYSA-N 389.477 4.097 0 40 GIAB C[C@H](OC(=O)c1cc[nH]n1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 84667830 OFXLTONJRDGLMF-ZDUSSCGKSA-N 380.835 4.379 0 40 GIAB FC(F)(F)c1ccccc1[C@@H]1CCCCC[C@@H]1Nc1ccc2nnnn2n1 95458757 UHXZPXVBRSVJJH-ZFWWWQNUSA-N 376.386 4.067 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2C[C@@H]1C 20449074 WIGLQVJYKBBCPO-ZDUSSCGKSA-N 392.908 4.001 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N3CCC[C@@H]3c3ccncc3)c2C)cs1 25512321 UOMYGCAOLKVKJI-HXUWFJFHSA-N 380.517 4.296 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)c(C)c1 408584537 QZLRDDYIUCCZDV-UHFFFAOYSA-N 388.533 4.107 0 40 GIAB O=C(NCCSCc1ccco1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38852043 BAIUXPXKCISWLK-QGZVFWFLSA-N 392.952 4.195 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1C 219521662 JSKNXPPVMJWVIJ-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)cn1 72376072 KIKGCPHUMPFHHP-LJQANCHMSA-N 376.508 4.125 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225606839 KGBOAEKYMOGINX-YYDVJCTNSA-N 390.568 4.433 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225715861 RFOAWQLQPUJHBG-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CCOc1cccc(NC(=O)c2ccc(C)cc2I)c1 225026646 ZLCWOZPNYPGBIR-UHFFFAOYSA-N 381.213 4.251 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1C 222528927 IJKKYAVLUJAHIW-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCOc1ccccc1CNC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 44919948 CTYMRIQNGDGGKM-LJQANCHMSA-N 386.923 4.267 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)cc1C 224685318 GXNZRWFUDQKENZ-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 222397287 ZSECIUFWMDVDAQ-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c(C)c1 224840454 NOJPXPRYQRRYFV-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1 44938415 MLRZJGBPCYQLMV-UHFFFAOYSA-N 391.515 4.298 0 40 GIAB CC[C@H](C)C(=O)O[C@H]1CCC[C@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 136883316 VXDSGTRNDFHIJB-UHVQSNBXSA-N 392.536 4.029 0 40 GIAB biogenic,in-vitro COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc(OC)c1OC 40266934 ULVRHQBEZSPOCF-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCSCc2ccco2)ccc1Cl 225348612 RHXDZDZIZPDTGR-UHFFFAOYSA-N 398.937 4.330 0 40 GIAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1cccc(Cl)c1 225239152 ZRXPISOHUUECNN-NTEUORMPSA-N 393.921 4.048 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 224690864 GILTVILCWANLOK-VPRMIVPMSA-N 380.513 4.132 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 224629376 OSDMHBPBVQVSHF-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225730859 OMQCSKDHNDBDHX-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)n[nH]3)CC2)c(C)c1 98212829 UPNZNUDASRGYNS-UHFFFAOYSA-N 380.517 4.154 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2cc(F)c(F)c(F)c2)S1 95474063 FFDSXHQQMQHPEG-OAHLLOKOSA-N 383.395 4.244 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260816894 RRLNRSHAVANTEW-GCJKJVERSA-N 376.541 4.330 0 40 GIAB O=S(=O)(Nc1ccccc1)[C@@H]1CCCN(Cc2ccc(C(F)F)cc2)C1 680866301 ZWGXGRPKRODTTB-GOSISDBHSA-N 380.460 4.031 0 40 GIAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1 96099410 SMSIZTSMGYEAOL-UHFFFAOYSA-N 398.311 4.072 0 40 GIAB COc1ccccc1NCCC(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 5658865 XOLJPGFGXGQYGW-ABSDTBQOSA-N 391.508 4.044 0 40 GIAB CCS(=O)(=O)N1CCc2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc21 13610330 PYECRBDHARMEAK-UHFFFAOYSA-N 386.517 4.083 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1 17081740 MRDRAYTYELRHFU-AWEZNQCLSA-N 399.516 4.051 0 40 GIAB CCc1cc(C(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)no1 19522595 JEQALTLGTJMXIN-UHFFFAOYSA-N 392.381 4.152 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19557870 MTMCXAXEIOPKBM-GOSISDBHSA-N 382.439 4.117 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)/C(Cl)=C1\Sc2ccccc2NC1=O 1624634 VSRUGCAIVWHLGG-FBMGVBCBSA-N 388.920 4.122 0 40 GIAB O=C(O)c1cc(OCc2c(F)cccc2Cl)cc(Br)c1O 226346539 YZPMDRMYZFCYRP-UHFFFAOYSA-N 375.577 4.224 0 40 GIAB C[C@H](NC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21)c1ccc2c(c1)OCO2 650603022 WZXZRBRTJACCGX-QTWZMDIBSA-N 394.471 4.181 0 40 GIAB O=C(NC1CCN(C[C@@H](c2ccccc2)C2CCCCC2)CC1)C1CCOCC1 12188817 HOUFDWKPNZLKQX-DEOSSOPVSA-N 398.591 4.358 0 40 GIAB CC1(C)C[C@H]([C@@H](CCNc2nc[nH]c3ncnc2-3)c2ccc(F)cc2)CCO1 2037844719 ZRWJQVUWKZMOGJ-WBVHZDCISA-N 383.471 4.235 0 40 GIAB CCOC(=O)[C@@H](C)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 639266 PVQCBDIFLQKSJQ-GFCCVEGCSA-N 395.436 4.400 0 40 GIAB Cc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2)c1 2917542 TVGFIEQHNLHHHG-UHFFFAOYSA-N 399.497 4.016 0 40 GIAB C[C@H]1Cc2nc(SCC(=O)c3ccccc3)n(-c3ccccc3)c(=O)c2S1 4265352 XEQDDPMCFBXIKF-AWEZNQCLSA-N 394.521 4.244 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cccn(Cc2c(F)cccc2Cl)c1=O 5269528 ZHMZTURMKYAXDG-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB COc1ccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)nn1 9715018 HXGYXUFRFOWPML-UHFFFAOYSA-N 391.452 4.106 0 40 GIAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccccc3)C[C@H]21 10214287 ACUAHBVSYVAZND-OAQYLSRUSA-N 391.515 4.439 0 40 GIAB O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1 35598433 MDUJKXJEZVAAAQ-UHFFFAOYSA-N 388.496 4.254 0 40 GIAB O=C(Cc1ccc2c(c1)OCO2)Nc1nnc(-c2cc(Cl)sc2Cl)o1 35586443 YLWQIMVKCUEUBT-UHFFFAOYSA-N 398.227 4.015 0 40 GIAB CCC1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 40156055 QYWLNXJCIYQYMU-UHFFFAOYSA-N 386.517 4.058 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1cccs1 40103287 QEOUTOWSHDZTIK-OAHLLOKOSA-N 386.926 4.324 0 40 GIAB COc1cccc(CNC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1OCc1ccccc1 101211192 YXVBZMIRKOUTQV-JSZXIJHASA-N 393.527 4.448 0 40 GIAB COc1ccc(C(=O)Cn2c3ccccc3n3nc(-c4ccccc4)nc23)cc1 729060 CQGLRMCFVUIMOO-UHFFFAOYSA-N 382.423 4.243 0 40 GIAB CSc1nc(Cl)cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 984065 VLBISTCVRSCVLH-UHFFFAOYSA-N 388.846 4.197 0 40 GIAB CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccccc1 988656 ZWQAHZJJPFKWEK-UHFFFAOYSA-N 395.430 4.324 0 40 GIAB COc1ccc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 1143463 WVKIILNQYMGPDN-ZROIWOOFSA-N 392.636 4.456 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)SC2=NCCN21 1409344 HWEBSMRGMZCOPA-HNNXBMFYSA-N 384.423 4.391 0 40 GIAB O=C(O)[C@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1 2073021 JKORGSCWKYPVOR-GDBMZVCRSA-N 382.268 4.334 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3ccccc3C(C)C)nc(=O)n1CC2 2109663 VDKFBHROLSCQGP-UHFFFAOYSA-N 391.471 4.351 0 40 GIAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 2292650 PTGSEDOEHBLQNB-UHFFFAOYSA-N 376.256 4.301 0 40 GIAB COc1ccc(-c2nc(-c3ccc(-c4ccccc4)nc3OC)no2)cc1OC 2424484 QQMYFMJXMNUXQP-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Cl 2730764 YZCIXHDEUKQRRK-ZDUSSCGKSA-N 399.911 4.294 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(CO)cc2)c2ccccc2)c1 3418603 XGCXGVFYGPJMNT-JOCHJYFZSA-N 389.451 4.333 0 40 GIAB COc1ccc2ccc(OC)c(/C=C3\NC(=S)N(C4CCCCC4)C3=O)c2c1 3662931 IZHMKLYUDSLGKV-UYRXBGFRSA-N 396.512 4.247 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2C)cc1 4816454 MWXPQPFZSHPAMN-UHFFFAOYSA-N 383.455 4.258 0 40 GIAB Cc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 4854069 ZXVQVWOTFMSMTM-FQEVSTJZSA-N 386.904 4.244 0 40 GIAB CC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 5007337 KUQIVMXIOQUIOW-KPKJPENVSA-N 388.272 4.371 0 40 GIAB COc1ccc(-c2n[nH]cc2/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)cc1 5236040 OHFKDXRFPMWAOE-MFOYZWKCSA-N 393.424 4.032 0 40 GIAB COc1cc(NC(=S)NCCc2c[nH]c3ccc(C)cc23)cc(OC)c1OC 5354094 CQKIDGQIGKARII-UHFFFAOYSA-N 399.516 4.031 0 40 GIAB COc1ccc2c(c1)CCc1c(-c3n[nH]c4c3CCc3cc(OC)ccc3-4)n[nH]c1-2 5479254 SYDAHIUDHIKUAF-UHFFFAOYSA-N 398.466 4.348 0 40 GIAB O=C1C(Cl)=C(NCc2ccccc2Cl)C(=O)N1Cc1ccc(Cl)cc1 5483258 ZMFNIUMVAJEGJB-UHFFFAOYSA-N 395.673 4.102 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3ccccc3F)c(=O)c12 6115217 BUIJHYDIVYQTLS-UHFFFAOYSA-N 378.428 4.455 0 40 GIAB COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)/C1=C\c1cccc(Cl)c1 6348273 QWIQLPSKTJVBTE-ODLFYWEKSA-N 395.842 4.420 0 40 GIAB CCN1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Cl)c2Cl)N3)C1 6843189 HCUXDHFLLAEOKA-OAHLLOKOSA-N 382.316 4.287 0 40 GIAB CCNC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 6891485 MINSHUXOQPDWDD-UHFFFAOYSA-N 375.490 4.292 0 40 GIAB Cc1ccc(C)c(C2=Nn3c(COc4ccccc4F)nnc3S[C@H]2C)c1 7238969 GNBFTUCTXUPYFZ-AWEZNQCLSA-N 382.464 4.360 0 40 GIAB COCCn1c([C@@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2)nc2ccccc21 7545185 HOPBMKQECASBKK-GOSISDBHSA-N 377.488 4.128 0 40 GIAB CCCc1nnc(CSc2nnc(-c3cc(Cl)ccc3OC)n2CC)o1 7604701 LLPXXEAKLYAOLX-UHFFFAOYSA-N 393.900 4.255 0 40 GIAB COc1ccc2oc(C(=O)NC[C@H](c3cccs3)N3CCCC3)c(C)c2c1 7686877 NPIBMGJNTGBDOB-QGZVFWFLSA-N 384.501 4.378 0 40 GIAB COc1cccc(-c2nnn(CCSc3cc(Cl)ccc3Cl)n2)c1 7784123 WSSDVUJZRIWCLP-UHFFFAOYSA-N 381.288 4.448 0 40 GIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(C(C)(C)C)cc1 7810994 JRQCTFWPMGMTSX-UHFFFAOYSA-N 391.515 4.202 0 40 GIAB CCc1ccc([C@H](NS(=O)(=O)c2ccc(OC)cc2)c2cccs2)cc1 8057978 GVURPHSKRBLCSC-FQEVSTJZSA-N 387.526 4.387 0 40 GIAB COc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)c(OC)c1 8115196 XQVHBXRCSAMREQ-MRXNPFEDSA-N 377.849 4.168 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(OCc2ccccc2)c1 8314241 CJYOXALVFTWQEC-UHFFFAOYSA-N 392.430 4.115 0 40 GIAB COC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 8314337 GFLHCGDHUYGTIW-ZDUSSCGKSA-N 387.892 4.300 0 40 GIAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(Br)cc1 8496584 XDOOWNJKNWXLKD-UHFFFAOYSA-N 391.294 4.122 0 40 GIAB COCCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21 8725450 HIPSKZJWSBRJDF-HNNXBMFYSA-N 399.516 4.194 0 40 GIAB Cc1ccc(CN(C[C@H]2CCCO2)C(=O)COc2cc(C)c(Cl)c(C)c2)o1 8915780 SSMRNDQIPHGPTG-QGZVFWFLSA-N 391.895 4.445 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)NC1CCCCCC1 9861643 KMYLPXYDKHFGHV-MRXNPFEDSA-N 386.565 4.208 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(Cl)ccc1Cl 10188216 RNCCESMZTGIRGY-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB Cc1ccc(-c2csc(=O)n2CC(=O)Nc2ccccc2N2CCCC2)cc1 10292014 NANBTTHONNKJLZ-UHFFFAOYSA-N 393.512 4.124 0 40 GIAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10331901 ZOWFFFIWFWIYOZ-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1ncc(Cl)c(Cl)c1Cl 11708450 RVXHVYMGNHLNLM-UHFFFAOYSA-N 378.595 4.169 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3nc4c(s3)CCCC4)c12 11986979 XECQAZZPGROQCH-UHFFFAOYSA-N 380.429 4.379 0 40 GIAB CCN(CC)C(=O)Cn1c(SCCOc2ccc(C)cc2)nc2ccccc21 12062331 NYSIQEKBYWWASK-UHFFFAOYSA-N 397.544 4.384 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)Nc2[nH]nc(-c3cccs3)c2C)[nH]n1 12147448 MCKIPOXPTULCGC-UHFFFAOYSA-N 393.472 4.488 0 40 GIAB CCn1cc(CC(=O)N2CCC(O)(c3cccc(C)c3)CC2)c2ccccc21 12148707 IRVGVLYKEHISAF-UHFFFAOYSA-N 376.500 4.022 0 40 GIAB Cc1cc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccoc2C)on1 12251485 CYPLERFUHCAXEE-UHFFFAOYSA-N 390.399 4.349 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 12361422 ZDDSKXIPDQTCCT-IBGZPJMESA-N 390.867 4.075 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N[C@@H]1CCc2ccccc21 12580220 ONNJQRSBEFHCNX-OAQYLSRUSA-N 397.478 4.419 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2nc3c(cc12)CN(Cc1cccs1)C(=O)O3 12755110 PRDYSHPSXOWHLL-UHFFFAOYSA-N 394.431 4.444 0 40 GIAB O=S(=O)(Nc1cccc(Cl)c1)c1c(F)cc(F)cc1Br 12890467 KCJRPMISPPUHBZ-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB CCCCCn1c([C@H](Cc2ccccc2)NC(=O)COC)nc2ccccc21 13031008 ADEADMAFGPSFNM-FQEVSTJZSA-N 379.504 4.273 0 40 GIAB COC(=O)Cc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1 13598614 ODBBRHZJOQHNCX-UHFFFAOYSA-N 394.949 4.134 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C 14236808 ABRDKGINWXEMGJ-CQSZACIVSA-N 397.500 4.048 0 40 GIAB NC(=O)CN(C(=O)CSC(c1ccccc1)c1ccccc1)c1ccccc1 14247696 OAZHOIASFUUOIO-UHFFFAOYSA-N 390.508 4.028 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 19081952 JPPYRTFLYWLVLC-WIYYLYMNSA-N 383.511 4.336 0 40 GIAB O=C(NCCn1ncc(-c2cccs2)c1-c1ccncc1)[C@H]1CC=CCC1 19344625 QOICNWZKROAUGH-KRWDZBQOSA-N 378.501 4.146 0 40 GIAB COc1ccccc1CNc1n[nH]c2nc([C@@H]3CCCN3)cc(C(F)(F)F)c12 19703377 GPJYBEBUIOJJAZ-ZDUSSCGKSA-N 391.397 4.022 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)CN1CCCCC1 19718254 XHLXFCJEMJLIAU-UHFFFAOYSA-N 375.900 4.298 0 40 GIAB CCCCCCn1c(=N)n(C[C@@H](O)COc2ccccc2C)c2ccccc21 20059811 XLQFVCZPNMDCBX-LJQANCHMSA-N 381.520 4.251 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1Cl 20105115 IEOGXUNSMITNFK-LLVKDONJSA-N 381.881 4.485 0 40 GIAB CC[C@@H](C(=O)Nc1nn2c(-c3ccc(C)cc3)nnc2s1)c1ccccc1 20486456 MBCCEJVORRAADU-MRXNPFEDSA-N 377.473 4.294 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1 21837837 DEHFURYXLFXAMV-UHFFFAOYSA-N 397.452 4.143 0 40 GIAB Cc1nc2c3ccccc3nc(SCCCC(=O)c3ccc(F)cc3)n2n1 22284958 OFURVEPGTUBANY-UHFFFAOYSA-N 380.448 4.480 0 40 GIAB COc1ccc2c(C)cc3nnc(SCCC(=O)NC4CCCCC4)n3c2c1 32870902 IAMLVQVAOHWXLS-UHFFFAOYSA-N 398.532 4.131 0 40 GIAB C[C@H]1C[C@H](OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)CC(C)(C)C1 35083523 AQXFPFUNXBPFNS-WMQCIHAUSA-N 394.987 4.054 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3cc4c(cc3cc12)OCO4 35310929 AIWAIAKAAGCHSG-UHFFFAOYSA-N 381.388 4.152 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(=O)oc2ccccc21)c1ccc(Cl)cc1Cl 36394461 HZKIAFOGDMANOU-GHMZBOCLSA-N 379.243 4.340 0 40 GIAB FC(F)(F)c1cccc(-c2noc(CNc3ccc4c(c3)OCCO4)n2)c1 40032391 DPUQHTMIADQJKB-UHFFFAOYSA-N 377.322 4.139 0 40 GIAB Cc1ccc(C)n1-c1nc(CC(=O)N(C)Cc2nc3ccccc3s2)cs1 40144271 COKJTDQTFQBRBM-UHFFFAOYSA-N 396.541 4.361 0 40 GIAB COc1ccc2c(c1)CCc1c-2nc2c(c(C)c(C)n2Cc2ccncc2)c1N 40266770 QDLSXNGPTBITCC-UHFFFAOYSA-N 384.483 4.453 0 40 GIAB CC(C)Oc1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1 42645950 WUFDNIPWTQQKAK-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccsc2)Cc2ccccn2)c(C)c1 44446124 SNTKQEVQLSMMLD-UHFFFAOYSA-N 386.542 4.459 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44904169 NZLMRDJOELDMIZ-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCN(CC(F)(F)F)CC1 46916329 MMCJZRAIRUBFKM-UHFFFAOYSA-N 398.425 4.331 0 40 GIAB CC(=O)N(c1ccc(F)cc1)c1nc(CSc2nnc(C)s2)cs1 54913756 UPUYAYGNQHIVMY-UHFFFAOYSA-N 380.495 4.419 0 40 GIAB CC(C)Oc1ccc(CC[C@@H](C)NC(=O)c2csc(-c3ncccn3)n2)cc1 55701479 ICCOXYGKIAZBGJ-OAHLLOKOSA-N 396.516 4.138 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1 57315918 PCPPPJXEVPRYTJ-UHFFFAOYSA-N 393.468 4.276 0 40 GIAB CCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1cccc(N2CCCC2)c1 58310051 FNGHMJPZNQPXTA-NRFANRHFSA-N 379.504 4.132 0 40 GIAB CN(C)c1c(F)cc(NC(=O)NCc2sccc2Br)cc1F 58634462 SRXWNSSUNYCJDG-UHFFFAOYSA-N 390.253 4.177 0 40 GIAB Cn1ccc2c(NC(=O)CCCCCn3cnc4ccccc4c3=O)cccc21 62001611 ODJSBFRKKBZMCB-UHFFFAOYSA-N 388.471 4.087 0 40 GIAB biogenic Cn1ccnc1C(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 65565149 KZXAIMVQRHRDJA-UHFFFAOYSA-N 399.903 4.176 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1)[S@@](=O)Cc1csc(-c2ccc(F)cc2)n1 71801131 AEPFNAONXGWAOP-WHDAMIPWSA-N 388.489 4.225 0 40 GIAB O=C(c1cccc2ncccc12)N1CCC[C@@H]1c1ccc(Nc2cnccn2)cn1 72353076 QHBQAFAIEYQNKZ-OAQYLSRUSA-N 396.454 4.141 0 40 GIAB CC(C)c1cc(NC(=O)C(=O)N[C@H](CCc2ccccc2)c2ccccc2)no1 84622477 QDGDMCTUJTYECL-LJQANCHMSA-N 391.471 4.227 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N[C@@H](C)[C@@H]1CCN(Cc2ccccc2)C1 95466143 WUAHZZAYHJMNGF-QFBILLFUSA-N 385.577 4.290 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccs3)C2)c(OC)c1 96024241 QSGYCDDEZZRVBM-INIZCTEOSA-N 382.441 4.350 0 40 GIAB CCN(C(C)=O)c1nc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cs1 96931046 YUVORURLDADVII-GZTJUZNOSA-N 397.500 4.158 0 40 GIAB CC[C@@H](C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 97592565 DHQWCJILSSWJSQ-CQSZACIVSA-N 392.484 4.385 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccc(Cl)cc2)cc1 100390854 APHRIKPQAZBISP-HZVDNRATSA-N 379.843 4.231 0 40 GIAB Cc1ccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)cc1 100426241 XKLNWLRAQBOFDJ-NHCUHLMSSA-N 377.488 4.342 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1cccc(F)c1 100426571 LZWLQFFYIMNBQX-WOJBJXKFSA-N 399.441 4.312 0 40 GIAB CCc1ccccc1Nc1noc2c1CN(C(=O)[C@H]1CC[C@H](OC)CC1)CC2 100744972 XTITWWFCFCKTSN-CALCHBBNSA-N 383.492 4.071 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207013539 AHLJEYQFEGRBMD-HNNXBMFYSA-N 397.500 4.292 0 40 GIAB Nc1nnc(-c2ccc(OCc3ccccc3Cl)c(Br)c2)o1 216816859 CFOZSZAGAZALQP-UHFFFAOYSA-N 380.629 4.314 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2cccs2)no1 219034336 YFVMRSKVYJNYMR-ZDUSSCGKSA-N 379.441 4.035 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cnc(-c3ccc(F)cc3)nc2C)cc1 222583885 LVCWKVMFUNKGHV-UHFFFAOYSA-N 379.391 4.020 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 222626456 BYRZPWACVNTCKU-AVRDEDQJSA-N 398.522 4.133 0 40 GIAB CCOC(=O)C1(c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1 222975059 NBMGQOJLXNTJAD-UHFFFAOYSA-N 387.501 4.007 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3)CC2)c1C 224059078 ZWPJKQOKFWLFGU-UHFFFAOYSA-N 394.906 4.105 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCSc3ccc(C)cc3)ccc2c1 224474851 OGCYXDIKKFTJPA-UHFFFAOYSA-N 387.526 4.227 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224730074 SFVAQDZUKNFVOF-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CCc1ccc(OCCNS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 225165896 VLUNMGYAZIUTGM-UHFFFAOYSA-N 391.533 4.047 0 40 GIAB O=C(CSCc1ccc(Cl)cc1Cl)NC[C@H]1COc2ccccc2O1 225278961 UZUJCMWRONCGSX-AWEZNQCLSA-N 398.311 4.183 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1F 225397523 UBJDVXXGRXXHHY-UHFFFAOYSA-N 397.450 4.454 0 40 GIAB O=C(Nc1cccc(F)c1)c1snnc1-c1ccc(Br)cc1 225783358 HNTQXCPCHJDSTO-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225950722 KLAGQLYPEURCCS-GOSISDBHSA-N 394.924 4.083 0 40 GIAB CCOc1cc(NC(=O)c2cccc(Br)c2)cc2sc(N)nc12 226309952 UMKURIDLDXLHFE-UHFFFAOYSA-N 392.278 4.292 0 40 GIAB CC(C)Oc1ccc(C(=O)NC[C@](O)(c2ccsc2)c2cccs2)cc1 253403540 QBZDZJAHDSGHDA-FQEVSTJZSA-N 387.526 4.263 0 40 GIAB Cc1cc(-c2cnc(C3CC3)nc2[C@H]2CC[C@H](CNC(=O)C(C)C)CC2)on1 257217911 DBBYYVIUIBWGIR-WKILWMFISA-N 382.508 4.363 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H]1c1ccnc(N2CC3(CCCCC3)OC2=O)c1 257260806 LELLNLVKAJHBSP-KRWDZBQOSA-N 385.508 4.451 0 40 GIAB O=C(c1nccc2ccccc12)N1C[C@H]2[C@@H](Oc3ccccc3F)CC[C@H]2C1 257327079 WZVXOXIAEBUDNJ-HQRMLTQVSA-N 376.431 4.304 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3Cc3ccccn3)N21 260778217 RJUSZUDLJUIPMG-QMMLZNLJSA-N 389.528 4.306 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 408629239 RNUZNRWWIMXUTA-RUDMXATFSA-N 390.314 4.397 0 40 GIAB COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(C)C3=O)o2)c1 408811211 KVGFVIGPRQKOPI-ZSOIEALJSA-N 377.805 4.053 0 40 GIAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1C 408812364 SJKAAONMFHBPSR-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn([C@@H](C)CC)c3ccccc23)C1=O 409047119 MTHWCVVLGYZPQV-VZWMTCDZSA-N 386.473 4.212 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccc(C)cc1 409158209 KOMNUSAWWZQSKQ-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB CC(C)N(C)Cc1ccccc1CNC(=O)c1csc(Nc2ccccn2)n1 522938030 ICFIGFMTRBPCQR-UHFFFAOYSA-N 395.532 4.052 0 40 GIAB O=C(COc1cc(Cl)cn2c(C(=O)c3ccccc3)cnc12)c1ccccc1 575332140 CFXGZHRRKUXRFE-UHFFFAOYSA-N 390.826 4.480 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@H](c1ccsc1)n1cccn1 575612643 BQIIDGXVBRHTKT-HXUWFJFHSA-N 376.485 4.187 0 40 GIAB CC(C)(C)c1ccc(N2CCC(NC(=O)N3CC[C@]4(CCCOC4)C3)CC2)cc1 585082982 HSDYFGBBCOYPGB-XMMPIXPASA-N 399.579 4.165 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccsc1)c1ccco1 670095866 GDDPOLSFBCBRKW-INIZCTEOSA-N 391.514 4.077 0 40 GIAB Cc1ccc(O)c(NC(=O)c2cc(Br)ccc2Br)c1 642777 KWKABTWIOIKZLE-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1133580 ZTUWGIKRMXGGCM-JLHYYAGUSA-N 396.288 4.403 0 40 GIAB COc1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(OC)c3)c2)c1 1507647 NQUOLUKACCKITE-UHFFFAOYSA-N 378.380 4.142 0 40 GIAB COc1ccccc1[C@H](O)[P@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2193825 FKVLVEHBZUCXMZ-FQRUVTKNSA-N 377.421 4.028 0 40 GIAB COC(=O)c1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 2290808 MQWCPSBZNBTJNZ-KRWDZBQOSA-N 375.424 4.021 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@@H]3C)s2)cc1C 2616669 HDVDAGUZGQSQBD-AWEZNQCLSA-N 376.551 4.392 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)NC(=O)N1Cc1ccccc1 3102022 NNOZJJMIIPFCDK-HXUWFJFHSA-N 382.435 4.318 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)COc1ccccc1C 3470564 GKMWHNILWQXBIA-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4cccnc4)c(C)c3cc12 4000433 BCRMCGBUJNEXGH-UHFFFAOYSA-N 390.439 4.108 0 40 GIAB biogenic O=C(c1cccc(Br)c1)N1CCN=C1SCc1ccccc1 4119813 FMQZVNGPHDDDBO-UHFFFAOYSA-N 375.291 4.194 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(Cl)nc1C(F)(F)F 4280930 XESQINSIUAOMJR-UHFFFAOYSA-N 385.651 4.300 0 40 GIAB CC(C)(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccccc1 4385659 DXBFBGDFHWSYAP-UHFFFAOYSA-N 379.504 4.210 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 4484258 OISQWUNJEUZBNH-UHFFFAOYSA-N 399.450 4.438 0 40 GIAB COc1cccc(-c2cs/c(=N\c3cccc(C)c3C)n2N2CCOCC2)c1 4585536 NEQKOZDVDPKBLV-FCQUAONHSA-N 395.528 4.043 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(Cl)cc3)N2C(=S)N1c1ccc(F)cc1 4704060 IGOLDBMZKJNFJV-GOEBONIOSA-N 378.881 4.227 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816625 YXRMEELMJKOFOZ-UXHICEINSA-N 394.450 4.149 0 40 GIAB Cc1ccc(-n2ccnc(SCC(=O)Nc3ccccc3C)c2=O)cc1Cl 4853064 FUWDARSJIWFHCZ-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB COCCN(C(=O)c1cccc(Cl)c1)c1nnc(-c2ccc(F)cc2)s1 4880355 FAWISSWMCSQWNB-UHFFFAOYSA-N 391.855 4.291 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 4898434 ZPCURTDYBVYTOC-SFHVURJKSA-N 380.488 4.336 0 40 GIAB CCOC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1C2=C(c1ccccc1)c1ccccc1 4900335 GBHURFLRLGCTSB-KSCDAYEDSA-N 376.452 4.408 0 40 GIAB C[C@@]12CCCc3c(-c4nc[nH]n4)c(-c4ccccc4)c(=O)n(c31)-c1ccccc12 5127101 QVFGZVKYFHVHRS-DEOSSOPVSA-N 380.451 4.245 0 40 GIAB O[C@@]1(C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2ccccc2)cs1 5274494 ODBOFZBPPFZMHI-MRXNPFEDSA-N 379.363 4.268 0 40 GIAB CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1 5312081 IWFXWMOIELYYQK-UHFFFAOYSA-N 396.560 4.142 0 40 GIAB O=C(N/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1)c1ccccc1 5316932 HVXKWYMQSIPYSG-UNOMPAQXSA-N 383.407 4.220 0 40 GIAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1c1cccc(O)c1 5376211 XVUYDQJJUAJGKG-ZSOIEALJSA-N 376.231 4.396 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 5625711 UTQAWKRUTNWPHS-RHSMWYFYSA-N 388.943 4.091 0 40 GIAB CCOc1ccc2nc(SCc3nc(-c4cccc(OC)c4)no3)[nH]c2c1 5667513 WBZPKFNMHGUICB-UHFFFAOYSA-N 382.445 4.313 0 40 GIAB Cc1cc(C)c2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1 6510014 NISPEAZIWPWZIU-ZDUSSCGKSA-N 385.514 4.218 0 40 GIAB Cc1cccc(OCCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c1 6510821 GRXKWFWPTVRRLA-UHFFFAOYSA-N 382.533 4.436 0 40 GIAB CCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1OCC 6601890 YAVGTFNJCBKPPW-UHFFFAOYSA-N 386.455 4.313 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c1Cl 6886335 RKALDLMUUXKEMS-QPJJXVBHSA-N 383.206 4.031 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cccc(N2CCCC2=O)c1 6988357 BGSKLPIFOCRNFD-UHFFFAOYSA-N 390.483 4.294 0 40 GIAB CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OC 7112567 MFCUVKIWENFVDB-OAQYLSRUSA-N 378.428 4.454 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)C[C@@H]1COc2ccccc2O1 7267149 BNTDGJHKBSDKFS-GXTWGEPZSA-N 395.286 4.092 0 40 GIAB COc1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC)cc1 7423334 HMVXUKAGPAOEON-UHFFFAOYSA-N 387.432 4.311 0 40 GIAB C[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 7525331 AUOSJWLHGJOFJZ-OAHLLOKOSA-N 385.895 4.405 0 40 GIAB O=S(=O)(NCCSCc1ccccc1)c1c(Cl)cccc1Cl 7689499 GYPBCRWJAXRQJB-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1Cl 8076903 IEJNZQWIFUTJPA-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CCn1nnc2cc(C(=O)N3CCCCC[C@H]3c3ccc(OC)cc3)ccc21 8389207 UTUKYHTVIRFKPP-FQEVSTJZSA-N 378.476 4.217 0 40 GIAB COCCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(C)c1 8524192 RBQMQNVOZFMJKD-UHFFFAOYSA-N 396.472 4.440 0 40 GIAB CC(=O)O[C@@H]1C=C2O[C@@](C)(CC1)[C@H]1CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]1[C@H]2C 8618937 WUKVLOYVYZNWAP-DASNBJDUSA-N 390.520 4.395 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 8762504 KJSHXCCDRWNFAA-KRWDZBQOSA-N 398.466 4.434 0 40 GIAB O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2cccs2)cc1 8857290 JIFASMPLQXMIHO-UHFFFAOYSA-N 381.456 4.101 0 40 GIAB COc1ccccc1Nc1nc(-n2nc(C)cc2C)nc(C)c1Br 9060960 VHRZHQHOFNYDML-UHFFFAOYSA-N 388.269 4.102 0 40 GIAB O=C([C@@H]1COc2ccccc2C1)N1CCC[C@H](c2nc3ccccc3s2)C1 10025364 XIMGYOSXCMUFSW-IRXDYDNUSA-N 378.497 4.254 0 40 GIAB COc1ccc2cc(CNC(=O)N3CCN(c4ccccc4F)CC3)ccc2c1 10262931 KRWATZXMLIKRJR-UHFFFAOYSA-N 393.462 4.019 0 40 GIAB C[C@H](NC(=O)CSc1nncn1C1CC1)c1ccc(-c2ccccc2)cc1 10648994 BGUABLJEFZLCOF-HNNXBMFYSA-N 378.501 4.250 0 40 GIAB CCOc1ccc(OCCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1 11715077 UZTIZYQDNCPMEK-UHFFFAOYSA-N 384.476 4.478 0 40 GIAB COc1ccc(C2(NC(=O)c3cc(-c4ccccn4)n[nH]3)CCCCC2)cc1 12116865 GRBKQTSWURIDHP-UHFFFAOYSA-N 376.460 4.070 0 40 GIAB CCCNS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1 12293777 RHUDLVZWMDKTSQ-XNTDXEJSSA-N 394.496 4.180 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 12545914 AVJKPOJQZGGRNB-HZPDHXFCSA-N 399.457 4.038 0 40 GIAB O=C1COc2ccc(NC(=O)c3ccccc3SCc3cscn3)cc2N1 12915405 NBZRCTDBFFPPCH-UHFFFAOYSA-N 397.481 4.019 0 40 GIAB O=S(=O)(N[C@H]1CCSc2ccc(F)cc21)c1ccc(Cl)cc1F 15360005 JVWWFNFVXDEKDP-ZDUSSCGKSA-N 375.849 4.134 0 40 GIAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(Cl)nc2)cc1 15365105 RJUUWHRRFVSEOF-KRWDZBQOSA-N 380.897 4.050 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2ccccc2F)s1 15379237 YEDWSBWFMDRBGJ-TXEJJXNPSA-N 380.514 4.302 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Oc3ccc(Cl)cc3)o2)c1 15670934 RYJGVYIBOSNUCT-UHFFFAOYSA-N 376.821 4.096 0 40 GIAB c1ccc(CCCN2Cc3nc[nH]c3C[C@H]2c2nc(Cc3ccccc3)no2)cc1 15675676 DHSWIGJQGZMJRI-QFIPXVFZSA-N 399.498 4.116 0 40 GIAB biogenic,in-vitro CNC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 16016100 JGSXKNMBFGRMJK-UHFFFAOYSA-N 390.283 4.336 0 40 GIAB CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16750443 JMEQEOZVMUDIQM-UWJYYQICSA-N 389.451 4.080 0 40 GIAB CC[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1ccc(OC)cc1 18131619 KOWYXVWSPCZZNY-ACJLOTCBSA-N 392.293 4.493 0 40 GIAB COc1cc2c(cc1CN1C[C@@H]3[C@@H](CC[C@@]3(O)c3ncccc3C)C1)CCCC2 19237851 LUBPKVYMVIJJJJ-HOKHCIIBSA-N 392.543 4.007 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@@H]1CCCCN1C(=O)Cc1ccc(F)cc1 19239578 YYBQCGHNTJLADM-FQEVSTJZSA-N 378.451 4.216 0 40 GIAB CCc1ccc(C(=O)N[C@H](C)Cn2c(C(F)(F)F)cc3cccnc32)cc1 19522869 GLQKNCWFKXAYLL-CYBMUJFWSA-N 375.394 4.436 0 40 GIAB Cc1nc(C)c(C(=O)NC2CCN(CC3(c4ccccc4)CCCCC3)CC2)o1 19559398 NUVRCHJSIFAVAQ-UHFFFAOYSA-N 395.547 4.388 0 40 GIAB COc1ccc(Cc2ccc([C@@H]3CN(CCc4ccccc4)CCO3)nc2)cc1 19692860 ZKIMMJVAFRFEAJ-VWLOTQADSA-N 388.511 4.297 0 40 GIAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)C(C)(C)C)CC3)cc2)c1 19700526 PUBWINYSVLXSSG-UHFFFAOYSA-N 392.543 4.345 0 40 GIAB CCN1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3cc2C1 20289955 VUGJJNTUOZDCCL-UHFFFAOYSA-N 386.908 4.162 0 40 GIAB Cc1ccc([C@@](O)(CCNC(=O)N[C@@H](c2ccccc2)C2CC2)C(F)(F)F)o1 23143527 AVKQCEXAMMNHGC-HKUYNNGSSA-N 396.409 4.179 0 40 GIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 23150301 JEOMLHODRMZGHH-WBMJQRKESA-N 398.450 4.399 0 40 GIAB Cc1ccc(CNC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1F 23174495 WZBRHYMPRNWSQE-LJQANCHMSA-N 384.451 4.342 0 40 GIAB CCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H](C)c2ccccc2)cc1OCC 23532621 YRYORVUHNHZWEW-QGZVFWFLSA-N 398.503 4.075 0 40 GIAB CC(=O)Nc1nc(COC(=O)c2cc3c(s2)-c2ccccc2OC3)cs1 24158836 MWZKPSYXYDTBOJ-UHFFFAOYSA-N 386.454 4.079 0 40 GIAB COC(=O)c1cc2ccccc2cc1OC(=O)CCc1ccc(N(C)C)cc1 24698086 KCXUWZLCMLWSTE-UHFFFAOYSA-N 377.440 4.231 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-n2cnc3ccccc3c2=O)cc1 24750861 JXHPSLGNOVIJFQ-UHFFFAOYSA-N 393.805 4.431 0 40 GIAB O=C(NC1=NCCCN1c1ccc(Br)cc1)c1ccccc1Cl 28527645 GHTFNKDICSVGHF-UHFFFAOYSA-N 392.684 4.099 0 40 GIAB C[C@@H](NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)c1nnc2ccccn12 29732893 LJHLVBIDZUOSTP-XLIONFOSSA-N 385.471 4.074 0 40 GIAB O=C(Nc1nn(Cc2ccccc2F)cc1Br)NC1CCCCC1 32610468 QFSLBMNYHICXCK-UHFFFAOYSA-N 395.276 4.287 0 40 GIAB C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 32863169 KQNSUOYOXIWNPH-HNNXBMFYSA-N 377.410 4.298 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](O)[C@@]21C 33820819 XAGTZUQUSSNQAI-TYQXEKSRSA-N 390.564 4.398 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)[C@@H](c1ccccc1)N1CCCCC1 35322716 GOUUADSCJYVZOV-JOCHJYFZSA-N 392.478 4.236 0 40 GIAB O=C(O)c1ccc(CN2CC[C@H](c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 35446671 FLTUKLWFAMDSTP-AWEZNQCLSA-N 389.377 4.269 0 40 GIAB biogenic,in-vitro O=C(CCCOc1ccc(Cl)cc1)NCc1ccc(CN2CCCC2)cc1 44872185 NMKSBNVUEUBKEY-UHFFFAOYSA-N 386.923 4.411 0 40 GIAB CN(C)C1(CNC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CCCCC1 49574076 ZDVPDODQTUHVGX-UHFFFAOYSA-N 393.531 4.183 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H](C)NC(c2ccccc2)c2ccccc2)c1 57449349 LZEZOGLVKMNPGG-KRWDZBQOSA-N 390.483 4.410 0 40 GIAB COc1cccc(-c2cnc(NCc3ccccc3C)nc2-c2nccn2C)c1 57775500 UYHHXXYJBIQBBB-UHFFFAOYSA-N 385.471 4.473 0 40 GIAB c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1 58176681 AFWMRBTUEAGEMB-UHFFFAOYSA-N 387.512 4.076 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1F)n1c(S)nnc1-c1cccs1 64334764 JGZYHWIKTIWDSW-ZJUUUORDSA-N 394.472 4.012 0 40 GIAB Cc1cccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)c1 65113385 YEPUTIOLNZIOAD-UHFFFAOYSA-N 398.466 4.147 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2cc(C)[nH]c2c1=O 67238403 WMSGWVPMVLETPP-UHFFFAOYSA-N 398.532 4.181 0 40 GIAB COc1cccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2C)c1 67341662 RYKUSCPJXNJCID-UHFFFAOYSA-N 392.440 4.104 0 40 GIAB Cc1ccc(N2CCC(CNC(=O)Nc3ccc(C(C)(C)C)cc3)CC2)nn1 70930139 GLPDRXYBZOVZDX-UHFFFAOYSA-N 381.524 4.121 0 40 GIAB Clc1ccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)cc1 71889796 NXELFVRQBZUHOT-UHFFFAOYSA-N 398.846 4.258 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(Cl)c2c1 72329810 NRZHFFXBYKGBPO-UHFFFAOYSA-N 398.267 4.392 0 40 GIAB CC(C)(NC(=O)Nc1ccccc1C(F)(F)F)c1cn(-c2ccccc2)nn1 79072122 DASPVIKKAUSLAJ-UHFFFAOYSA-N 389.381 4.343 0 40 GIAB O=C(COCc1ccccc1Cl)Nc1cc2c(cc1Cl)OCCCO2 84505930 LWGRJGCXNNDAFO-UHFFFAOYSA-N 382.243 4.310 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nc2ccc(C)cc2s1 96118592 IPKAXBPXNIUHPM-UHFFFAOYSA-N 378.457 4.157 0 40 GIAB COCCCOc1cccc(CNC(=O)c2ccc(Oc3ccccc3)o2)c1 97020887 RUMDILFUNBCLEM-UHFFFAOYSA-N 381.428 4.417 0 40 GIAB COc1ccc(CCn2cnc3sc4c(c3c2=N)CCCCC4)cc1OC 101070566 CYUDUEIPGLGJIC-UHFFFAOYSA-N 383.517 4.106 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C 222864293 DNDHOXDIPPNZAJ-NHCUHLMSSA-N 391.544 4.267 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 222948607 LNHULNPJNFUZNU-LJQANCHMSA-N 398.572 4.253 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 223651963 NODFGJULBNTRQP-UHFFFAOYSA-N 382.485 4.169 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225157464 XRKCUFHDCUQBQE-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(CC2CCCCC2)C1 257231225 GFVQGBYOYBJJDG-OAQYLSRUSA-N 394.563 4.442 0 40 GIAB Cc1noc(C)c1-c1ccc([C@@H]2CCCN(C(=O)Nc3cccnc3)C2)nc1 257248359 JDICAECAHFIFJX-QGZVFWFLSA-N 377.448 4.160 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)o1)c1ccc(OC(F)(F)F)cc1 390830872 NZHYHXTWEOWEER-AWEZNQCLSA-N 397.374 4.370 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1C 408669426 GWPJBPSXRNCCBQ-NYSBEXSLSA-N 388.467 4.257 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2ccc(-c3ccoc3)o2)c1 585147865 DUWGKSJKKFPLSZ-UHFFFAOYSA-N 376.206 4.241 0 40 GIAB Cc1nn(C)c(C)c1[C@@H](NC(=O)N[C@@H]1[C@@H](c2ccccc2)C1(C)C)C(F)(F)F 626476383 SPHWPYAODZHPNW-BRWVUGGUSA-N 394.441 4.132 0 40 GIAB CC[C@H](CNC(=O)N1CCC[C@H](OC)CC1)Cc1cccc(Br)c1 679971856 VCENKMJSIWQLRD-YJBOKZPZSA-N 397.357 4.228 0 40 GIAB Cc1nc(C)c(F)c(OCC2CCN(c3nc(C(F)(F)F)cs3)CC2)n1 1888869640 BDDBWVUMMTVJTM-UHFFFAOYSA-N 390.406 4.003 0 40 GIAB COc1ccc(CCNC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 2633678 VKGCUYARLLHAFF-UHFFFAOYSA-N 391.467 4.012 0 40 GIAB O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N(CCO)Cc1ccccc1 11922210 ZRWSGSUBTIUINN-UHFFFAOYSA-N 397.478 4.174 0 40 GIAB C[C@@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102317111 MONUCLPQMQDMMH-IGGJEDBVSA-N 386.499 4.489 0 40 GIAB O=c1nc2n(nc1-c1ccc(F)cc1)[C@@H](c1ccc(F)cc1)Nc1ccccc1-2 102347262 IUVXYKCIHOBVTF-FQEVSTJZSA-N 388.377 4.223 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)s1 4249138 XQZAXGYDFHWPKX-UHFFFAOYSA-N 391.543 4.081 0 40 GIAB CCc1cc2cc(OC)ccc2nc1SCC(=O)NCc1ccc(OC)cc1 4849371 PNMYUPHDXXTRKN-UHFFFAOYSA-N 396.512 4.223 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1 4920786 VXEHUAWVMHUUSG-UHFFFAOYSA-N 389.499 4.459 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1ccc(F)cc1 6796629 FRVZGPUKEWDZQX-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB CCOc1ccc(N(CC(=O)c2ccc(OC)cc2)C2=NCCCS2)cc1 6870367 SZCQGKIBQTUZNY-UHFFFAOYSA-N 384.501 4.276 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 10372129 BTBIGZYXXIOTQL-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1 10500132 BZLNLRUVBZMKPW-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB COc1ccc2nc(S[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)[nH]c2c1 8134683 JYMYSEAAQNTGDS-SNVBAGLBSA-N 391.880 4.353 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)ccc1Cl 8336223 ASYGYMBYXNDSFN-UHFFFAOYSA-N 386.908 4.099 0 40 GIAB C[C@@]1(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1(Cl)Cl 22190267 ULBJGESLYJKROK-ZBEGNZNMSA-N 385.316 4.392 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C)c1C 652879 MJHIOHNQPVICRI-UHFFFAOYSA-N 385.388 4.014 0 40 GIAB COc1ccc(CCC(=O)NCCSCc2ccccc2Cl)cc1OC 20047627 NVLRFGYWCISUSZ-UHFFFAOYSA-N 393.936 4.339 0 40 GIAB O=C(CN(C1=NCCS1)c1ccc(Br)cc1)c1cccs1 26442151 JFYGREUEBUYWPE-UHFFFAOYSA-N 381.320 4.303 0 40 GIAB C[C@]1(c2ccccc2Cl)NC(=O)N(Cc2ccc(Br)cc2)C1=O 9052051 FYQCYGYQZQQEIG-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB COCCN(C(=O)Cc1c(F)cccc1Cl)c1nc2ccccc2s1 23042390 BVXUATMVRGWYTQ-UHFFFAOYSA-N 378.856 4.311 0 40 GIAB Cc1nc(S[C@H](C)C(=O)NCCC2=CCCCC2)n(C[C@H]2CCCO2)c1C 12544699 CAARSUBNGWNXPM-IEBWSBKVSA-N 391.581 4.166 0 40 GIAB O=Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccc(Br)cc12 59109399 DHRPEKVGKMRLFZ-UHFFFAOYSA-N 397.272 4.196 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)NCc1ccccc1 1393711 RMFQWNZSVGWPLR-UHFFFAOYSA-N 375.350 4.004 0 40 GIAB O=C(Nc1cccc(N2CCOC2=O)c1)c1ccccc1C(=O)c1cccs1 24985346 SGACONMSHFDMIE-UHFFFAOYSA-N 392.436 4.188 0 40 GIAB COc1ccc(CCNC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cc1 21331174 MAEOUYDBJAOTRY-UHFFFAOYSA-N 384.863 4.295 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1c(F)cccc1F 57486597 ICVWSEUVXJPEKK-UHFFFAOYSA-N 398.344 4.261 0 40 GIAB Cc1ccc(O)c(C(=O)c2cn/c(=N\c3ccccc3)n(-c3ccccc3)c2)c1 12612114 BALVOUZEZNXOIL-SHHOIMCASA-N 381.435 4.350 0 40 GIAB Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 27918351 OGTGUOGFWDQEIS-UHFFFAOYSA-N 382.529 4.493 0 40 GIAB COc1ccc2c(c1)CCN2C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 58716578 ZLPHYYVXZBMIFZ-UHFFFAOYSA-N 384.382 4.150 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1 3490775 UMRPWSIANLRIQU-UHFFFAOYSA-N 378.457 4.309 0 40 GIAB Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1C 3566187 FXJVICDFSPDJOH-UHFFFAOYSA-N 395.480 4.348 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1 12940134 ATNKYEOWBCKBGV-HNNXBMFYSA-N 390.483 4.352 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(NC(=O)C2CC2)c1 12922162 JPNGTOOJMDWVPM-UHFFFAOYSA-N 377.271 4.201 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)cc1 8709090 NTALDONEDQBQEY-UHFFFAOYSA-N 385.370 4.150 0 40 GIAB Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccc(F)c(F)c3)cs2)c(C)c1 64033342 JGCFWLLXNRIRLR-SFHVURJKSA-N 388.439 4.169 0 40 GIAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 13687176 WGHLVFGYFCDMQV-CRAIPNDOSA-N 390.867 4.466 0 40 GIAB CCCCC(=O)Nc1c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc2n1C 5206465 WVPPSLCAONEKFO-UHFFFAOYSA-N 378.428 4.063 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCC2=O)c1 5440552 MDQQJXYDJGRUOC-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)OCCN1C(=O)c2ccccc2C1=O 6559929 XLNDASXUCCSYLH-UHFFFAOYSA-N 399.446 4.048 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)c1 409411216 UWNQEGDJIHJGSQ-ZWOKBUDYSA-N 398.528 4.023 0 40 GIAB Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1cccnc1)N1N=CNC1=N2 5516238 ZMMSQOPCDJDHAT-FGZHOGPDSA-N 397.413 4.025 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)cc3)c3ccccc32)cc1 6732362 YXFXZHPDXNBWBS-RUZDIDTESA-N 385.463 4.311 0 40 GIAB aggregator CCCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@H]1c1ccc(OC)cc1 4816564 BKEYSSJEDPNGOO-LEWJYISDSA-N 390.487 4.463 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)[C@@H]1C[C@H]1C 6859979 FAEDMFOZOMROBO-MLGOLLRUSA-N 378.881 4.044 0 40 GIAB COC(=O)[C@@H](C)Sc1nnc(COc2c(C)cccc2C)n1-c1ccccc1 5890242 MDUQITMMAUEWCK-MRXNPFEDSA-N 397.500 4.117 0 40 GIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc(Cl)cc1Cl 7136710 WDLOPBMWOPCKLD-HNNXBMFYSA-N 385.316 4.126 0 40 GIAB Cc1ccc(C)c(C2=Nn3c(COc4ccccc4F)nnc3S[C@@H]2C)c1 7238968 GNBFTUCTXUPYFZ-CQSZACIVSA-N 382.464 4.360 0 40 GIAB O=S(=O)(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1cccs1 7217733 ZYDIPCJKQXBCOZ-HNNXBMFYSA-N 388.539 4.401 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 7306969 GUNNIDPYUNYTKF-ZDUSSCGKSA-N 376.478 4.004 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 7344764 QVEOLRSUIXBFIT-UHFFFAOYSA-N 379.481 4.074 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCc2ccccc2C1 15721648 PAYQOYXYFQUFDW-UHFFFAOYSA-N 382.261 4.038 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 7717719 XKVLESRCUUYUKN-QGZVFWFLSA-N 391.452 4.122 0 40 GIAB COC(=O)c1sccc1NC(=O)c1cccc(OCc2csc(C)n2)c1 16707443 SXVMGTGRJWBEMQ-UHFFFAOYSA-N 388.470 4.131 0 40 GIAB Cc1cc(C(=O)[C@@H](C)Sc2nnnn2C2CCCC2)c(C)n1Cc1ccco1 9454410 HALGKJHRZSKLSQ-OAHLLOKOSA-N 399.520 4.211 0 40 GIAB Cc1csc([C@](O)(CC(=O)N2CCC[C@@H]2c2ccsc2)C(F)(F)F)n1 70026434 YMVGLEUXUBTZTN-IUODEOHRSA-N 390.452 4.017 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 8428861 PPYKATKOYWCMCC-UHFFFAOYSA-N 385.508 4.127 0 40 GIAB Cn1cccc1[C@H]1CCCCN1C(=O)c1cnn(Cc2ccccc2Cl)c1 78971522 DXDYICLUODPFED-HXUWFJFHSA-N 382.895 4.291 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1C 72310087 UVTHMFQPZDVBQV-UHFFFAOYSA-N 387.288 4.316 0 40 GIAB Cc1nnc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)s1 72404316 YKRMAUDBCQHZBR-LBPRGKRZSA-N 386.304 4.304 0 40 GIAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 408604498 UXCPUTBIMPCRNB-QGOAFFKASA-N 396.468 4.150 0 40 GIAB COC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 408618008 BSFRKKIUTCKNNF-UHFFFAOYSA-N 398.871 4.407 0 40 GIAB CC[C@@H](C)c1ccccc1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 36714500 YJCACPSYGCFJDY-GOSISDBHSA-N 377.488 4.423 0 40 GIAB O=C(/C=C/c1cccc(Oc2ccccc2)c1)N[C@H](Cc1ccccc1)C(=O)O 62715471 LWRHDZQWGXJXOI-JXVRESAISA-N 387.435 4.304 0 40 GIAB O[C@]1(c2ccc(F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 27525082 ZWRMZSPSNKUCRY-FQEVSTJZSA-N 393.404 4.495 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)N[C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 408680363 HQPZKVTWXIPYIH-XKGZKEIXSA-N 388.467 4.023 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219304219 LJUURBJHNPWSAM-HNNXBMFYSA-N 399.878 4.399 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2ccc(NC(=O)c3ccccc3)cc2)cc1 32910858 WTKQQNZGXRWIDV-UHFFFAOYSA-N 388.423 4.159 0 40 GIAB O=C(Cc1ccc2[nH]cnc2c1)Nc1ccc(OCc2ccccc2F)cc1 35316940 UFHVZFCKTYVQEW-UHFFFAOYSA-N 375.403 4.462 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219334525 DTZMFINBHXNTDZ-HXUWFJFHSA-N 393.487 4.478 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72350042 XUBMIKJKESYGIS-MRXNPFEDSA-N 380.879 4.155 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(=O)oc2ccccc21)c1ccc(Cl)cc1Cl 36394460 HZKIAFOGDMANOU-WDEREUQCSA-N 379.243 4.340 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)c2C)n1 49729917 LICVCQOIPWBBHB-UQIDSAAFSA-N 397.567 4.015 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224753248 NWNQCUMQPPLRCB-ACJLOTCBSA-N 377.868 4.392 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1 225492257 WVJTWSBKZSNADJ-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl 224931792 BWTVNZYYKSMXNJ-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224633275 SQYUXUPCFQNUBL-SFHVURJKSA-N 384.545 4.112 0 40 GIAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1)NC1CCCC1 226005330 JBNMVWTYXLSUQL-UHFFFAOYSA-N 383.521 4.098 0 40 GIAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225699583 QRABNTMUUDEWQJ-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224302514 DCNKNQBBQIXNRI-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)on2)CC1 224068088 SXINYXXYQNKITJ-UHFFFAOYSA-N 399.853 4.405 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccccc1)[C@@H]2NC(=O)c1ccccc1 226336780 RVXBNSBZNVTNRD-VKDGWMQASA-N 376.500 4.040 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)C(C)C)c2)cc1 225215520 HDZQSKXIZZRGJP-AWEZNQCLSA-N 394.924 4.224 0 40 GIAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 225967634 RNSUYSAEVWVSBN-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc3cc(OC)ccc3c2)c1 223181927 PPABCBZQLUFROI-UHFFFAOYSA-N 383.513 4.452 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 197852726 WFGDQUWSWREEBL-QGZVFWFLSA-N 383.473 4.318 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C3CC3)nn2)CC1 575621166 VOKQLXXIWIASDL-UHFFFAOYSA-N 392.290 4.015 0 40 GIAB COc1ccc(C(=O)Nc2ccc(O[C@@H]3CCCC[C@H]3O)cc2)cc1Cl 512618412 ROTPCTAVUNUERB-IEBWSBKVSA-N 375.852 4.283 0 40 GIAB CC(=O)Oc1ccccc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 1102274 NIFYITVGNBAKAU-NVNXTCNLSA-N 376.195 4.263 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)NCc1nc(-c2ccccc2Cl)no1 12201253 SBXVZLBLAKOYRA-UHFFFAOYSA-N 383.791 4.080 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCC(C(C)=O)(c2ccccc2)CC1 12205662 PTFWKILRZJSNTB-HXUWFJFHSA-N 383.463 4.133 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 16022760 LNKGQLQEUXZPOM-MRXNPFEDSA-N 398.462 4.194 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)c1)[C@@H]2C(=O)O 17077331 MPFXIFDKUUEHKA-SJXGUFTOSA-N 378.266 4.081 0 40 GIAB O=C1NCCN(C(=O)CC2CCCC2)C[C@H]1Cc1ccccc1-c1ccccc1 19374306 NOGSZWGWNGENGA-JOCHJYFZSA-N 390.527 4.051 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(Cc4cccnc4)C3)noc2n1 19568923 GCPGQYKPYDDFJR-AWEZNQCLSA-N 376.382 4.325 0 40 GIAB Cc1nc(C)c(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(=O)[nH]1 19937501 XBLMNUVFFQQCJN-UHFFFAOYSA-N 383.835 4.014 0 40 GIAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(F)cc21 6738918 GGBUXSGGMJVMNF-UHFFFAOYSA-N 391.439 4.139 0 40 GIAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1ccc(Cl)o1 26790727 ICUTZADBMQZAJZ-UHFFFAOYSA-N 380.629 4.193 0 40 GIAB CC(=O)N(c1nnc(SCc2csc(-c3ccc(C)o3)n2)s1)C1CC1 32331639 AWPQBGQGBGBBIX-UHFFFAOYSA-N 392.531 4.371 0 40 GIAB Oc1ccc(CN2CCC(Cc3cccc(Nc4nccs4)n3)CC2)cc1 2037834745 JRGJZDLFSDCNMC-UHFFFAOYSA-N 380.517 4.442 0 40 GIAB COc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1 4273172 XXPZUTGXFUCUPQ-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB Cc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc1 4854549 YLFKNHWTDGCPHC-OAQYLSRUSA-N 375.428 4.162 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)cc1C 5223076 UCQIJPGNEOVDOT-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCc4ccccc4C3)c(O)n2n1 23157562 AIJSXSYGAXGSEL-SFHVURJKSA-N 394.475 4.092 0 40 GIAB O=S(=O)(NCc1ccc([C@@H](O)c2ccccc2)s1)c1ccc(Cl)s1 207971214 LWGKGWAYMAZFSO-INIZCTEOSA-N 399.946 4.023 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)Cc3cn4ccsc4n3)s2)cc1F 40074341 CPQTWRLNRJOODT-UHFFFAOYSA-N 386.477 4.072 0 40 GIAB COCc1cc(NC(=O)c2ccc3c4c(cccc24)CC3)cc2c1OCOC2 40151059 ORYXGNFLOKBJMA-UHFFFAOYSA-N 375.424 4.204 0 40 GIAB COc1ccc(CNc2nc(C)cc(C)c2S(=O)(=O)c2ccccc2)cc1 20404965 FKRTXNGKJQUJPI-UHFFFAOYSA-N 382.485 4.152 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1 20734481 QYADYANMUPCQOV-GOSISDBHSA-N 376.416 4.039 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cc(Cl)ccc1Cl 869807 PMBUDOLMKZYZDI-UHFFFAOYSA-N 378.181 4.336 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccc(C)c1 917257 OPEHMHIXPXJFDA-UHFFFAOYSA-N 394.500 4.207 0 40 GIAB COc1ccccc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 2624500 OTLPOQQYQSVTOB-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)Cc1cccc(Cl)c1 32796761 WFZCLSWTCHVKRP-UHFFFAOYSA-N 379.909 4.325 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)CCc3ccsc3)CC2)c(OC)c1 11918720 SJCCZSBJQUTDAZ-UHFFFAOYSA-N 387.501 4.022 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1 2652436 UGCNVUGFAFEQIE-UHFFFAOYSA-N 376.843 4.336 0 40 GIAB C[C@H]1CCc2sc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)cc2C1 3382242 GIULCIMAKPHSCE-KSSFIOAISA-N 383.513 4.224 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccnc1 4161406 YYNKGRATAUTZGR-UHFFFAOYSA-N 395.532 4.433 0 40 GIAB Cc1nc(Nc2ccccc2Br)c2nnn(Cc3ccccc3)c2n1 4922275 MDJIDWCNGPFLGT-UHFFFAOYSA-N 395.264 4.084 0 40 GIAB Cc1ccc(C(=O)C2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1 4966663 PMCLWDYUWKQCIW-UHFFFAOYSA-N 378.516 4.454 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccco1 6356596 WCNNKUDAAJIVJY-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2ccco2)cc1 6630380 IWUVNESUWNDAKH-VAWYXSNFSA-N 376.412 4.098 0 40 GIAB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O 6971814 PMPZJPVNTAZOHM-DEDYPNTBSA-N 389.480 4.395 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCc1cccs1 7538362 DYGSHVKEGDZCPM-CYBMUJFWSA-N 384.530 4.003 0 40 GIAB Cc1csc(SCc2c(C(=O)NC3=NCCS3)oc3ccccc23)n1 8271868 RBRHRPKTAGAVPH-UHFFFAOYSA-N 389.527 4.323 0 40 GIAB Cc1nnc(NC(=O)CCCC(=O)OCc2ccc(Cl)cc2Cl)s1 8474114 CRTOFHMXFDVZSY-UHFFFAOYSA-N 388.276 4.006 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)OC(C)(C)C)c1C 679935 SUSFYTHWUXWOSS-UHFFFAOYSA-N 379.434 4.034 0 40 GIAB O=C(NC1CCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 780536 CBWKPQCDPQJMCY-HSZRJFAPSA-N 394.540 4.176 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCCC1 866478 KHWNHQHXXRCZIM-OCCSQVGLSA-N 384.427 4.231 0 40 GIAB COc1ccccc1N[C@@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl 824906 QBSQTYZGAAVCMU-ZDUSSCGKSA-N 379.696 4.295 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1 943174 USIPQEZYBILYBN-UHFFFAOYSA-N 385.514 4.310 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O 991725 IHKRZVCDKAUULH-UHFFFAOYSA-N 377.783 4.360 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C1CCN(C(=O)C2CC2)CC1 24019048 YREXZPNFQOOSSK-UHFFFAOYSA-N 395.937 4.112 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1nnc(SCc2ccccc2)s1 21955203 STZDBUUBFMZVOA-UHFFFAOYSA-N 399.497 4.130 0 40 GIAB O=c1/c(=C\c2cccc(OCc3ccccc3)c2)sc2nc3ccccc3n12 1209206 CULJDEGTRSJMQA-KGENOOAVSA-N 384.460 4.036 0 40 GIAB CC(C)c1nnc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)s1 24763469 UVFZKMXSNAISIK-UHFFFAOYSA-N 383.502 4.219 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1ncsc1=S)CC2 24988709 WBWQMUHDPNIERB-IBGZPJMESA-N 399.541 4.296 0 40 GIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1 3228364 RKRSBAKSUADWFT-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1 25622959 SVRUWBZWWHFUPD-JOCHJYFZSA-N 398.462 4.054 0 40 GIAB Cc1cc2ncc(C(=O)N(CCc3cccs3)Cc3cccs3)c(C)n2n1 25847915 ASNPGORMAFIFSG-UHFFFAOYSA-N 396.541 4.354 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)NC(c1ccccc1)c1ccccc1 3224843 UCSYWXUUIGIBEL-UHFFFAOYSA-N 396.446 4.297 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)[C@H](C)Oc1cccc(C(C)(C)C)c1 44341512 DJIHHCFCOWEZHC-HNNXBMFYSA-N 389.517 4.102 0 40 GIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccccc1Br 10281375 FGQNAJYELJBZBS-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB Cn1c(SCc2ccc(F)cc2Br)nnc1-c1cccnc1 10280101 ZTXQXZJTDSJKBS-UHFFFAOYSA-N 379.258 4.071 0 40 GIAB O=C(COC(=O)c1ccc(COc2ccccc2)o1)NCCC1=CCCCC1 10562095 UAJSBAKRIDNMDG-UHFFFAOYSA-N 383.444 4.022 0 40 GIAB Cc1ccc(C(=O)NC(Nc2cc(C)ccn2)(C(F)(F)F)C(F)(F)F)cc1 2271368 FCFATSMBARPWCU-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 8393069 ZUAKUKXYHQTMOW-NSHDSACASA-N 376.869 4.331 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCCO)c23)CO1 2412465 HGFSVLGSSUIGGD-SFHVURJKSA-N 381.567 4.228 0 40 GIAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1cc(F)c(F)cc1Cl 28803169 RIDYKYKXXISCJQ-UHFFFAOYSA-N 392.711 4.163 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N(Cc1ccco1)C1CC1 29270086 DPMJPTBJSYXQTK-UHFFFAOYSA-N 386.249 4.237 0 40 GIAB Cc1ccccc1-n1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1 3487612 LHWPQKFSHKCISN-UHFFFAOYSA-N 398.919 4.267 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@@H]3CCOc4ccccc43)c12 12999680 CERIZETXTJBYFS-OAHLLOKOSA-N 375.384 4.045 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2ccco2)CC1)c1ccc2ccccc2c1 12913449 ZTNLCBDBTDQKOB-INIZCTEOSA-N 376.456 4.162 0 40 GIAB COc1ccc(-c2cc(NC(=O)c3cnc(C)cn3)ccc2OC(F)F)cc1 21797342 YQFCAQKLMLLASF-UHFFFAOYSA-N 385.370 4.314 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4175440 DGABKXLVXPYZII-OXXLXKLNSA-N 392.580 4.478 0 40 GIAB in-vitro CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ncc(-c3ccccc3)n2C)cc1 5175006 LGTABTLBVBGJAQ-CQSZACIVSA-N 394.500 4.165 0 40 GIAB O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 4301585 NHBIUSXQFCMSRS-OIBXWCBGSA-N 383.463 4.423 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1ccccn1 13945804 PEDZVIGJLZAASW-HSZRJFAPSA-N 396.450 4.137 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@@H]2COc3ccccc3O2)cc1 14184306 AMUUYSXYBJRCPN-FQEVSTJZSA-N 381.453 4.130 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14116789 XKNFFMKHUXDQKN-INIZCTEOSA-N 388.261 4.198 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nncn1C1CC1)c1ccccc1 8735489 RDGOUEOWAZQFIZ-LJQANCHMSA-N 394.500 4.402 0 40 GIAB CCn1c(-c2ccco2)nn(CN(Cc2ccc(OC)cc2)C2CC2)c1=S 14229370 FCLVUFPOFMXVNA-UHFFFAOYSA-N 384.505 4.325 0 40 GIAB COCCN(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)C1=CCCCC1 6586303 FTNKGNZQUHJITK-UHFFFAOYSA-N 379.913 4.241 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)c1Cl 6589974 WNMZUGFYGRDNNO-UHFFFAOYSA-N 393.270 4.371 0 40 GIAB Cc1cccc(C)c1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 18211384 SXJJUMWWIKOYAN-UHFFFAOYSA-N 396.291 4.114 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)NC(C)(C)C=C3C)cc1 5791640 PQZWNOSRZGYZEB-UHFFFAOYSA-N 386.473 4.020 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)c3cccc(Br)c3)o2)cc1 408714030 GXEWCHKPDVGDRO-UHFFFAOYSA-N 386.249 4.080 0 40 GIAB CCC(=O)Nc1cccc(C(=O)Nc2nnc(CSc3ccccc3)s2)c1 9196971 DLEUYUXHXKSXGC-UHFFFAOYSA-N 398.513 4.431 0 40 GIAB COCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2ccccc12 7848355 QKWHVMCOUNRWLN-UHFFFAOYSA-N 384.863 4.195 0 40 GIAB CCCOc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OCCC 7980956 ALXZMTQXDYBHLF-OAHLLOKOSA-N 385.460 4.484 0 40 GIAB O=C(CCCc1nnc2ccccn12)NCCC(c1ccccc1)c1ccccc1 72403318 JEZKRNKBXBEQBG-UHFFFAOYSA-N 398.510 4.390 0 40 GIAB CN1c2ccccc2C(=O)N[C@@H]1c1cc(Cl)ccc1OCc1cccnc1 95349906 HOZMXUTXJKUNPA-FQEVSTJZSA-N 379.847 4.192 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O 89270094 BCULLTICYWSIOC-UHFFFAOYSA-N 385.423 4.241 0 40 GIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1 409169890 SRNWKHJVWGNDBT-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC1(C)C[C@H](NC(=O)CN2CCC(c3ccccc3)CC2)c2ccccc2O1 35316873 HAANKIUDSCFIPL-NRFANRHFSA-N 378.516 4.285 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1)N1CCCCC1 72348706 HEMPGLHWRWEBPJ-FQEVSTJZSA-N 395.522 4.003 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349168 MPSNKIZVZJHLND-LJQANCHMSA-N 375.447 4.226 0 40 GIAB CNc1ncccc1CN1CCC(c2cncc(-c3cccc(F)c3)n2)CC1 72359809 PWQXJFUIAMVZFP-UHFFFAOYSA-N 377.467 4.099 0 40 GIAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCCCCC1 38772998 ISOGMQGJPCMVSB-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219600252 CHUUROXMFOJNPY-IBGZPJMESA-N 379.460 4.169 0 40 GIAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(NC(=O)N2CCOCC2)c1 45221952 JVWBUEIKLFPWPZ-UHFFFAOYSA-N 397.519 4.096 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1)Nc1nccs1 72357700 CBWQDMGMOPQBSB-LJQANCHMSA-N 396.491 4.044 0 40 GIAB CC(C)(C)NC(=O)COc1ccccc1-c1nc(-c2ccccc2Cl)no1 49734286 BDFWXNJSNXUBPD-UHFFFAOYSA-N 385.851 4.351 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCC 224368548 QKWNDNWCDIRZEG-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 225526919 LCSJDNRUGROYFH-SIKLNZKXSA-N 396.531 4.096 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 224844667 NVIPBBLBFYOYRD-SFHVURJKSA-N 381.516 4.480 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 222840885 VTDNVYYKXONWTG-WOJBJXKFSA-N 380.492 4.392 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)Cc2cccc(Cl)c2)ccc1Cl 44883819 BUSRPUJTOQSEMC-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1C 224505119 UFSPYAUJQNINSG-OAQYLSRUSA-N 394.559 4.078 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225800046 SCAROHYGCKTFTN-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224130049 UBOVKMSVTAIFRG-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB COc1cc2ccccc2cc1C(=O)NCC1(c2ccccc2)CCOCC1 224911782 AVVDTCXAHKMDGE-UHFFFAOYSA-N 375.468 4.327 0 40 GIAB CSc1nnc(NC(=O)CSCc2c(Cl)cccc2Cl)s1 225411559 DHMJNJVJTDFCTE-UHFFFAOYSA-N 380.347 4.439 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1C 44911655 NJZZYCBDLLBAFS-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB S=C(Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1)NC1CCCCC1 226009549 UADXZHVAKJYOEU-UHFFFAOYSA-N 387.940 4.269 0 40 GIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1 44903737 LGUDGCKOOGKPRZ-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1 48908935 LNOGKDOCYSWBSZ-GFCCVEGCSA-N 379.287 4.452 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 44204213 RRXDZMDQWPZADK-ZDUSSCGKSA-N 396.497 4.428 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C)c2C)S(C)(=O)=O)cc1Cl 220355980 HGGXDTOJNLLOQO-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224210346 HOSIVSCZUCBBJF-KRWDZBQOSA-N 388.533 4.047 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1)C1CC1 225858115 VQFJAAGXFSVQCK-JOCHJYFZSA-N 391.508 4.432 0 40 GIAB Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)Cc1ccc(Cl)cn1 585080923 UXYVNOKSDGQFEZ-IBGZPJMESA-N 380.879 4.347 0 40 GIAB CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccnc(C(C)(C)C)n2)[C@H](c2cccc(F)c2)N1 257209656 BRIQHIBHJHUXBS-NEWSRXKRSA-N 398.526 4.015 0 40 GIAB COc1cccc(CN2CCC3(CC2)Oc2c(O)cccc2[C@H]2OCCC[C@@H]23)c1 257306263 STMYVEGOUMTPRX-RBBKRZOGSA-N 395.499 4.296 0 40 GIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(CCCC(=O)O)C[C@@H]3C[C@@H]21 257300488 RUMVUWFHZFBUJQ-VZYKRBATSA-N 393.911 4.144 0 40 GIAB CCOc1ccc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)cc1C 90612212 MDAGQPROQJLGIE-UHFFFAOYSA-N 391.514 4.439 0 40 GIAB CC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1 96374497 ZLEYOFZMVRLJRG-UHFFFAOYSA-N 391.558 4.091 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCn4c(C(=O)c5ccccc5)ccc43)n2)cc1 1247234628 QOJVAUWGXXSRAM-GOSISDBHSA-N 385.423 4.313 0 40 GIAB CC(C)n1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)n1 1615155147 ICJKEWBMBMXNID-UZLBHIALSA-N 384.499 4.123 0 40 GIAB CC[C@@H](OC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1 5599392 ORJZPHWPLMUBHL-QGZVFWFLSA-N 392.477 4.154 0 40 GIAB Cc1ccc(C)c(NC(=O)C[C@@H]2SC(Nc3ccccc3Cl)=NC2=O)c1 5721893 FZIWAIYGXCODCO-INIZCTEOSA-N 387.892 4.396 0 40 GIAB Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1 5792520 WLZBORNRLWNINM-DHMWGJHJSA-N 388.876 4.233 0 40 GIAB COc1ccc(-c2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)cc1 11597239 AHAVYJWCPZMDCG-INIZCTEOSA-N 385.464 4.353 0 40 GIAB CCn1cc(CC(=O)NCc2nc(-c3ccccc3Cl)no2)c2ccccc21 12148618 WKGAYPDEGSAMOK-UHFFFAOYSA-N 394.862 4.224 0 40 GIAB CCCCCCc1c(C)nc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c1=O 14608484 BCAKNRZKLPLAGD-UHFFFAOYSA-N 388.943 4.181 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)c1ccccc1 19453117 MMYXCIIZOMWZLF-NRFANRHFSA-N 376.456 4.026 0 40 GIAB CN1CCCc2ccc(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)cc21 19715346 QVFAYUQAPQHYLY-UHFFFAOYSA-N 397.429 4.179 0 40 GIAB COc1cc(/C=C/C(=O)O)c(Br)cc1OCc1ccccc1C#N 6229630 SQFAVEVNTQCCNO-VOTSOKGWSA-N 388.217 4.006 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(C)s1 6325058 AYDXIXAFUMDDCI-VXLYETTFSA-N 390.306 4.364 0 40 GIAB Fc1ccccc1CN1CCOCCOc2ccccc2Oc2ncccc2C1 643563622 GUKWWSIWHBLSLJ-UHFFFAOYSA-N 394.446 4.424 0 40 GIAB CC[C@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2ccc(OC)cc2)C1=O 12242003 FSMNRBCVPUKKIS-LJQANCHMSA-N 391.423 4.223 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)o1 3376689 QPLWJDVVSMTEJC-UHFFFAOYSA-N 393.100 4.447 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)no1 5627291 GLPOTGFFHFREHB-UHFFFAOYSA-N 394.305 4.057 0 40 GIAB COc1cccc(-c2cc3c(=O)n(Cc4ccccc4C(F)(F)F)ccn3n2)c1 1889098113 QINVKRBDJNRIQL-UHFFFAOYSA-N 399.372 4.239 0 40 GIAB Cc1csc(C(=O)NC2CCC3(CCC(=O)N3Cc3ccccc3)CC2)c1 1565554370 PODCKKSVZBCRAZ-UHFFFAOYSA-N 382.529 4.290 0 40 GIAB O=C(CSc1ncccn1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 4263087 JQPCBIQNSMHIJH-MRXNPFEDSA-N 398.488 4.147 0 40 GIAB O=C(COc1ccccc1)N(Cc1ccccn1)c1nc2ccccc2s1 4304767 QIBVBYDNQMWNJY-UHFFFAOYSA-N 375.453 4.304 0 40 GIAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccccc1F 4539675 IXXRQWWPKFLGNJ-UHFFFAOYSA-N 384.432 4.151 0 40 GIAB Cc1ccc(-c2cn3c(CC(=O)NCCc4ccccc4)csc3n2)cc1 5147170 MNQOKTSGBYPAKK-UHFFFAOYSA-N 375.497 4.273 0 40 GIAB Cc1ccc(Nc2nc(Nc3cccc(C)c3C)nc(N3CCOCC3)n2)cc1 12234993 XVSXSIJDWFJICU-UHFFFAOYSA-N 390.491 4.121 0 40 GIAB CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(C)cc1 16842287 UIYBTJNYHDXTBB-UHFFFAOYSA-N 395.459 4.260 0 40 GIAB Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)n1 17052630 ADTCQWQLUNDIDQ-UHFFFAOYSA-N 375.476 4.464 0 40 GIAB Cc1ccc(C(=O)c2cn(Cc3ccccc3F)c3nc(C)ccc3c2=O)cc1 20132585 AKMGCBMCJKGILV-UHFFFAOYSA-N 386.426 4.432 0 40 GIAB O=C(c1ccccc1OC(F)(F)F)N1CC[C@H](n2cnc3ccccc32)C1 575616924 LLDRLURCEBTMNX-ZDUSSCGKSA-N 375.350 4.022 0 40 GIAB Cc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N 4313505 PIFDAQABUJCKEH-UHFFFAOYSA-N 387.230 4.182 0 40 GIAB CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@H](C(=O)OCC)[C@H]1c1ccco1 2271223 ZASLJIOHGXEDGO-PZJWPPBQSA-N 395.455 4.432 0 40 GIAB CCn1nnc2cc(C(=O)Nc3ncc(Cc4ccc(F)c(F)c4)s3)ccc21 40050535 VKOLYJPTSAAKCB-UHFFFAOYSA-N 399.426 4.029 0 40 GIAB Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)sc1C 40073691 DHUKKSHBOPHAIV-AWEZNQCLSA-N 398.315 4.310 0 40 GIAB O=C(N[C@@H](CN1CCCC1=O)c1ccccc1)c1cc2cc(Cl)ccc2o1 40122145 NGFCKDKHSNYACX-KRWDZBQOSA-N 382.847 4.180 0 40 GIAB CC1(C)Cc2c(sc3nc(NC4CCCCC4)n4c(S)nnc4c23)CO1 20100174 FVNJZKULPLMZGD-UHFFFAOYSA-N 389.550 4.224 0 40 GIAB Cc1ccc2c(c1)OCC(=O)N2CC(=O)Nc1ccc(Oc2ccccc2)cc1 51316396 GJMLCYLXMYSTCR-UHFFFAOYSA-N 388.423 4.151 0 40 GIAB Cc1ccc([C@@H]2SCC(=O)N2c2ccc(I)cc2)cc1 712386 BCTQYOYTSOECRR-INIZCTEOSA-N 395.265 4.378 0 40 GIAB COc1cc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc(OC)c1OC 887346 IRCYZKAGYVLCIE-UHFFFAOYSA-N 384.457 4.012 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C3CCCCC3)n2C)cc1 906765 ZMFDPWAIHOEMCO-AWEZNQCLSA-N 386.521 4.185 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)n(NC(=O)COc2ccccc2C)c1C 984820 CRPGUJNLTZKVFY-UHFFFAOYSA-N 392.455 4.098 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@@H]1CCCO1 2426734 HQVRHKMAEOFWBN-HNAYVOBHSA-N 395.842 4.171 0 40 GIAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)cc1F 3251907 GKIQJRPMQSSYGP-UHFFFAOYSA-N 392.839 4.203 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1C 3269213 ZPOXIVCGRJZZHA-UHFFFAOYSA-N 386.757 4.166 0 40 GIAB COc1cc2ccccc2cc1C(=O)N(C)CC(=O)Nc1c(C)cccc1C 3347345 GFZBAVXXIGUPMD-UHFFFAOYSA-N 376.456 4.176 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CCCn1c(=O)oc2ccccc21 3459420 YJBZSUDJYBZAIN-UHFFFAOYSA-N 382.460 4.320 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2C)cc1 3522572 ROLSKFHQNNNIPH-UHFFFAOYSA-N 396.516 4.024 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC 4064438 KFOIFDCIFXLEGK-GOSISDBHSA-N 376.522 4.002 0 40 GIAB COC(=O)[C@@H](C)Oc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C 4586195 FUWCNCNVMLNKIY-CYBMUJFWSA-N 378.380 4.455 0 40 GIAB biogenic COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4732735 FJXBOBRDWBNCCW-RTWAWAEBSA-N 388.471 4.073 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 4776324 XWABFTATHYPKSJ-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nncn2-c2ccccc2OC)cc1 4895160 FZZZGGJKBCQRAU-UHFFFAOYSA-N 396.516 4.349 0 40 GIAB CCOC(=O)c1c(NC(=O)C2=Cc3ccccc3OC2)sc2c1CCCC2 5034318 VLZVJGKKAFDXGK-UHFFFAOYSA-N 383.469 4.218 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1 5187183 FCVJRMAZHSGPJA-NWSQWKLXSA-N 383.463 4.343 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2c(F)cccc2F)cc1 5256188 DSRUYWAGIGJYSF-FQEVSTJZSA-N 383.398 4.412 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1nn(-c2cccc(Cl)c2)ccc1=O 5483645 CKECOEPHJWCABM-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc2ccccn12 5485341 FLWCBRQEXFGNSK-AWEZNQCLSA-N 395.315 4.260 0 40 GIAB Cc1ccc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc(C)o3)CC(C)(C)C2)o1 6278934 UCNPRAMHIOBYTH-ZHRRBRCNSA-N 386.492 4.234 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Cl 6311199 XQLAZRSHRGRDNN-UHFFFAOYSA-N 381.259 4.151 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cs2)c1 6680686 AQASOAHQIKIAIU-UHFFFAOYSA-N 392.546 4.038 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COc2ccc(F)cc2Br)cc1 7032611 BBCOHXAWYJHXNC-UHFFFAOYSA-N 380.213 4.198 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2cc(=O)oc3c(C)c(O)ccc23)c(OC)c1 7741038 DFXHDPPGJATJPZ-LJQANCHMSA-N 395.455 4.161 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@H]2CCCC[C@H]21 7896202 ATWFOOUGFKUPNE-WIYYLYMNSA-N 392.499 4.499 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(Br)cc1F 8041444 XDBKPJIGQPTLHD-CQSZACIVSA-N 382.229 4.393 0 40 GIAB CCOc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1OCC 8053329 LGQYPRFNPBYZRR-HNNXBMFYSA-N 375.490 4.014 0 40 GIAB C[C@H](NC(=O)c1ccc(COc2ccccc2)o1)c1ccc2c(c1)OCCO2 8072628 JAWLDIDLKCJJSL-HNNXBMFYSA-N 379.412 4.121 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1 8314774 BUOBZAOXHMPIOH-UHFFFAOYSA-N 392.912 4.192 0 40 GIAB CCOc1cc(Cl)c(Cl)c2cc(C(=O)NCc3ccccc3)c(=O)oc12 8411910 HPCPDBRDFBBXSL-UHFFFAOYSA-N 392.238 4.429 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)sc2c1CCCC2 8494114 HSCCIAGHYXAZGG-AWEZNQCLSA-N 387.501 4.436 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)NCc1coc(-c2cccs2)n1 8745274 HRIBUASAFWVACD-UHFFFAOYSA-N 393.415 4.346 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 8840737 MBCZCECAFUJWLY-UHFFFAOYSA-N 392.908 4.220 0 40 GIAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCCC)s2)CC1 9136355 YWYXJSLTCMOZRM-UHFFFAOYSA-N 387.571 4.047 0 40 GIAB O=C(Nc1ccccc1)C1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1 9377398 VQQDDDFKSGRJJX-UHFFFAOYSA-N 380.532 4.123 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CC[C@@H](C)C2)C(=O)Nc1ccc(N(C)C)cc1 10437170 JACZWMZDRRXRTA-KGLIPLIRSA-N 386.517 4.123 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1OCC 10544001 QWKRYAMTDGLHKT-AWEZNQCLSA-N 397.924 4.318 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)Nc1nnc(Cc2cccs2)o1 11694666 MUMWBFNMQDGNHT-UHFFFAOYSA-N 379.894 4.496 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC[C@@H]3CCCO3)o2)cc1 12419155 QHCSRUFPZNSOTB-KRWDZBQOSA-N 398.484 4.074 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)cc2N1 12551916 ISVGFNQSFNTDHH-UHFFFAOYSA-N 381.501 4.364 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)ccc1OC 12602329 FBOKZTMJTQGSNM-BPOBUFBUSA-N 391.471 4.347 0 40 GIAB CC(=O)Nc1cccc(C(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)c1 12769247 OCGOCZZHZUPFRL-UHFFFAOYSA-N 387.411 4.223 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2)c1ccccc1 12812673 DYHDPLKCWAKMTA-OAHLLOKOSA-N 388.423 4.159 0 40 GIAB CN(Cc1ccc(OC(F)(F)F)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1 12980586 LPEBTKBBTSHNHO-UHFFFAOYSA-N 397.784 4.107 0 40 GIAB O=C(CCCc1nc(-c2ccco2)no1)NCCc1c[nH]c2ccc(Cl)cc12 13653826 VODDLQCWJXCDSJ-UHFFFAOYSA-N 398.850 4.146 0 40 GIAB CC1(C)CC(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC(C)(C)N1 13682036 LMHDTEYYSFGOCA-UHFFFAOYSA-N 382.533 4.126 0 40 GIAB O=C(Nc1ccccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1 14127653 KXOHXFGJQMNPDS-UHFFFAOYSA-N 378.350 4.007 0 40 GIAB O=C([C@H](N[C@H](c1ccccc1)c1cccs1)c1ccccc1)N1CCOCC1 14141759 UFQPPOOHNTXODH-FGZHOGPDSA-N 392.524 4.027 0 40 GIAB CCOc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1OC 14815368 PAKAZKFUQZGNLK-UHFFFAOYSA-N 376.359 4.196 0 40 GIAB C[C@H](NCc1ccccc1OCC(=O)N1CCCC1)c1ccc2c(c1)CCCC2 17317351 GUQBEDFIXGKDFC-IBGZPJMESA-N 392.543 4.417 0 40 GIAB Cc1csc(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)n1 18975515 XFKHLYHKTIFAKC-UHFFFAOYSA-N 397.569 4.041 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2)C1 19580380 XCZCTJHEUAZFDT-AREMUKBSSA-N 399.538 4.272 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CCC[C@@H]1c1ccc(-c2cncnc2)cn1 19688973 XQQFFBTVFSGRQB-OAQYLSRUSA-N 392.890 4.488 0 40 GIAB O=C(C1CCCC1)N1CCO[C@@H](c2ccc(Cc3ccccc3Cl)cn2)C1 19692843 GPTRMHPVCKNUAE-OAQYLSRUSA-N 384.907 4.416 0 40 GIAB Cc1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796615 KFNZVNYCNLRBSP-JTQLQIEISA-N 397.431 4.229 0 40 GIAB COc1ccc(SCC(=O)NCCSCc2ccc(Cl)cc2)cc1 20047996 ZVJPIBFEVFDARB-UHFFFAOYSA-N 381.950 4.490 0 40 GIAB CC(C)N(CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12)C(C)C 20112124 NBJXGSCHUJBUEZ-ZPAXSXBNSA-N 376.585 4.009 0 40 GIAB biogenic CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1 20479071 NVOSJOANUOFMIW-UHFFFAOYSA-N 376.500 4.234 0 40 GIAB biogenic CC1=C(C(=O)NCCc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)NO1 20568899 UCKYLYGDSAYGMG-GOSISDBHSA-N 377.271 4.202 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1 20609959 IBUXUDLACAXCTQ-VGOFMYFVSA-N 384.439 4.389 0 40 GIAB CCN(C(=O)c1cc(OC)c(Br)c(OC)c1)c1ccc(F)cc1 21599130 WHHPRVBMRANNDK-UHFFFAOYSA-N 382.229 4.272 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(C)cc2)on1)c1ccccc1 21807575 FEPXEFYJSNCPOW-OAQYLSRUSA-N 377.488 4.463 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)NCc1ccccc1OC(F)F 22435999 WTKGWLBMEZZZEU-UHFFFAOYSA-N 377.416 4.239 0 40 GIAB O=C(O)c1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccccc3)s2)cc1 22535577 OSUMZPDBLHMSPN-UVTDQMKNSA-N 385.832 4.226 0 40 GIAB COC(=O)C1=C(C)N(CCc2cccs2)C(=O)N[C@H]1c1ccc(Cl)s1 22831943 YVWABISBNGTTJP-HNNXBMFYSA-N 396.921 4.219 0 40 GIAB O=C(Nc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 23145122 GPDAHPBTNTXQCX-UHFFFAOYSA-N 378.501 4.160 0 40 GIAB Cc1ccc2cc(CN3CCN(C(=O)c4ccccc4)CC3)c(Cl)nc2c1 24071683 CYWBWDHIEABXQZ-UHFFFAOYSA-N 379.891 4.155 0 40 GIAB CC(C)N1CCC(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1 24353026 WHFSHROWEDFZEZ-UHFFFAOYSA-N 375.516 4.292 0 40 GIAB O[C@H](COc1ccc(Cl)cc1)CSc1nncn1-c1cccc(Cl)c1 24828521 VIZUNFLHCMNYCF-OAHLLOKOSA-N 396.299 4.106 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 25547561 GRLKBPPYPIEWDD-YJOBIULKSA-N 384.516 4.431 0 40 GIAB COc1cccc([C@@H](CNC(=O)CCSC)c2c[nH]c3ccccc23)c1OC 27762453 NVIZVIOYKBFDQO-GOSISDBHSA-N 398.528 4.186 0 40 GIAB Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c2ccccc12 29527543 ZIYOYYOOWUWRRB-UHFFFAOYSA-N 382.467 4.054 0 40 GIAB CCN(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl 32862319 SMRIMHYHEHSTHA-QGZVFWFLSA-N 389.883 4.273 0 40 GIAB Cc1nn(-c2ccccc2)nc1C(=O)N(Cc1c(F)cccc1Cl)C1CC1 32880014 AVOLYVPJNFPCBV-UHFFFAOYSA-N 384.842 4.173 0 40 GIAB CCOc1ccc([C@H](NC(=O)c2cc3ccccc3[nH]c2=O)c2ccccc2)cc1 32914799 UHLUIWVBQHUADZ-HSZRJFAPSA-N 398.462 4.446 0 40 GIAB C[C@H]1C[C@@H](OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)CC(C)(C)C1 33314402 AQXFPFUNXBPFNS-IOMROCGXSA-N 394.987 4.054 0 40 GIAB Cc1ccc(Cc2nnc(NC(=O)c3ccc(Br)s3)o2)cc1 35588322 LKOIMDSJZFFWEX-UHFFFAOYSA-N 378.251 4.045 0 40 GIAB O=C(O)c1ccc(COc2ccc(Br)cc2Br)o1 37375442 YAYFZNWGMVAFHY-UHFFFAOYSA-N 376.000 4.082 0 40 GIAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc2c(c1)OCO2 38318860 HRHSRZQPUDFDNF-HXUWFJFHSA-N 381.815 4.403 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38518843 OGFKLZZUHXXPHU-UHFFFAOYSA-N 390.418 4.377 0 40 GIAB O=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1cnc2ccccc2n1 40074396 IYYTVUVIIUPICM-UHFFFAOYSA-N 383.333 4.087 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N(C)Cc2ccc(SC)cc2)CC1 40103963 HVOCECCQKBOBQK-UHFFFAOYSA-N 398.576 4.214 0 40 GIAB COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1N1CCCC1=O 40106605 FEOKHJDULLDSPQ-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB O=c1[nH]c(N2CCc3ccccc3C2)nc2nccc(/C=C/c3ccccc3)c12 40388514 PRBFCSKURSIVRB-ZHACJKMWSA-N 380.451 4.051 0 40 GIAB O=C(NCCSC1CCCC1)Nc1cc(N2CCCC2=O)ccc1Cl 44242986 CTHXUXGPLQCSFV-UHFFFAOYSA-N 381.929 4.264 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 58159783 SFNZEDQIMYRTGU-AWEZNQCLSA-N 384.386 4.426 0 40 GIAB Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)/C=C/c2ccccc2)c1 59502333 RUMGVUMJHKJPRR-CCEZHUSRSA-N 396.446 4.295 0 40 GIAB CC(=O)Nc1cc(C(=O)NCc2ccc(CN3CCCCCC3)cc2)ccc1F 60206424 MNAHEKJHRKJPBU-UHFFFAOYSA-N 397.494 4.090 0 40 GIAB O=C(Nc1nnc(SCc2ccccn2)s1)c1nc2ccccc2s1 70635068 YGBRPQLRLSZYKK-UHFFFAOYSA-N 385.499 4.087 0 40 GIAB O=C(COc1ccc2ccccc2c1)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 70640010 JYJAAEUQUYOTIY-LJQANCHMSA-N 389.373 4.087 0 40 GIAB Fc1cccc(OCCc2cc([C@@H]3CCN(CCc4ccccc4)C3)n[nH]2)c1 72371234 RMQMPKDALSDACQ-LJQANCHMSA-N 379.479 4.202 0 40 GIAB CCc1nccn1-c1cccc([C@@H]2CCCN(CCOc3ccc(F)cc3)C2)n1 72379227 SWWYWEPPNYBDDV-GOSISDBHSA-N 394.494 4.227 0 40 GIAB O=C(CCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccsc1)c1ccccc1 79094203 HHASWMNSDQRCQH-QFIPXVFZSA-N 393.508 4.473 0 40 GIAB Cc1oc2nc(CSc3nnc(-c4ccc(Cl)cc4)o3)nc(N)c2c1C 84061859 AMRWOEAKGHWUFW-UHFFFAOYSA-N 387.852 4.418 0 40 GIAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2c2nc3ccccc3o2)cnc1Cl 95416380 LWPGBFXTZVDAJY-OAHLLOKOSA-N 391.880 4.101 0 40 GIAB Cc1cn(C2CCCCC2)nc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 96009812 OXJPABLEZNDSAJ-UHFFFAOYSA-N 389.883 4.303 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1ccco1)n2C(=O)N(C)C 96146431 LLNPQAVCRNGQHH-UHFFFAOYSA-N 392.459 4.230 0 40 GIAB O=C(Nc1nc(-c2ccco2)cs1)[C@H](c1ccccc1)N1CCSCC1 97529272 LGPRZOWMZRXQJW-KRWDZBQOSA-N 385.514 4.132 0 40 GIAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 102695207 HQCAZEOSSBVLQO-RJGXRXQPSA-N 398.462 4.300 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219076132 PXPFBJKVPFGRLV-CQSZACIVSA-N 385.851 4.091 0 40 GIAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222748425 SFUGINQYQSLZPA-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223134377 ALWAGOMVHQNDOU-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1C 223341231 RESWMCREVSDNMH-PMACEKPBSA-N 380.517 4.286 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1 224702811 ZPLUPDCWBVUPBQ-SFHVURJKSA-N 396.506 4.153 0 40 GIAB CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(SC)cc1 224992131 YUFSJLFXCMWNBZ-UHFFFAOYSA-N 399.921 4.064 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225117103 LYWIDDFIDRIVJX-LEWJYISDSA-N 394.559 4.486 0 40 GIAB O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccc(-c2ccsc2)cc1 225622237 XZQSYKPQUZEGBN-UHFFFAOYSA-N 394.496 4.290 0 40 GIAB COC(=O)c1cc(NC(=S)NC2(c3ccccn3)CCCC2)ccc1Cl 225861458 DPPMZBVYAWLLGS-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)c(C)n1 225862272 ALMMJOYFDGWFHX-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CCOC(=O)c1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1 226317625 LJGKLYOEFPJOFG-UHFFFAOYSA-N 376.206 4.443 0 40 GIAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3Cc1ccccc1C(=O)O 257207524 BIDIFTAYEYNGJA-ACUMWEPGSA-N 390.527 4.101 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 260743698 PUUWKCXYTDHJIO-PMUQWRBBSA-N 380.513 4.132 0 40 GIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1 408629232 QXWFWIVLZOXYRK-UHFFFAOYSA-N 387.483 4.151 0 40 GIAB FC(F)(F)c1ccc(C[C@]2(NCc3ccc4c[nH]nc4c3)CCOC2)cc1 513017945 UMSNXLSHQFANLE-LJQANCHMSA-N 375.394 4.073 0 40 GIAB COc1ccc2nc(C[C@H]3CN(CC4CCCCC4)CC[C@H]3CC(=O)O)[nH]c2c1 514288686 KPOZWSVWGXFOMS-ROUUACIJSA-N 399.535 4.107 0 40 GIAB biogenic,in-vitro CC(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccs1)C2 585106544 AJVLBPRJPSRYQF-QFIPXVFZSA-N 392.528 4.151 0 40 GIAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CCOC[C@H]2c2ccco2)cc1 604858179 VRYYMWWKMAFXOA-KRWDZBQOSA-N 382.485 4.163 0 40 GIAB CO[C@@H](C(=O)Nc1ccc(Cl)cc1Nc1ccc(F)cc1)[C@@H]1CCOC1 614952728 JYVIWYPDOTXFMN-KZULUSFZSA-N 378.831 4.213 0 40 GIAB FC(F)(F)C[C@H](NCCCn1ccnc1)c1ccc(Br)cc1 680433206 QNFYPDHHSWDTIJ-AWEZNQCLSA-N 376.220 4.319 0 40 GIAB Cc1sc([C@@H](C)NC(=O)C2=CCCNCC2)nc1-c1ccc(Cl)cc1 1263090346 IQBPJDSMOUNMGI-GFCCVEGCSA-N 375.925 4.259 0 40 GIAB CCCn1ncc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615126121 HWNBJIKLGWKZHJ-QHCPKHFHSA-N 398.526 4.404 0 40 GIAB COc1ccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4cccs4)s3)[nH]c2c1 1775966766 XZYHDYGJXKUKHU-MRXNPFEDSA-N 398.509 4.430 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(Cl)s2)nn1 1888849883 GCLMQAIQVJFVJS-FUNVUKJBSA-N 378.929 4.299 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1Br 29470355 LRNPGUVWCPEMIK-GOSISDBHSA-N 385.261 4.352 0 40 GIAB O=C(C1=Cc2ccccc2OC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 8367454 NHHCCIFDAWCLON-MRXNPFEDSA-N 376.481 4.478 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCCC[C@@H]3C)n12 902995 BUZIJMPISLAXFT-INIZCTEOSA-N 382.533 4.301 0 40 GIAB Cc1cccc2cc(CN(C(=S)NCc3ccco3)C3CCCC3)c(=O)[nH]c12 907820 HATDYIPYDZAGOA-UHFFFAOYSA-N 395.528 4.249 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@@H]3C(=O)O)cc2)cc1 102093742 TWFORZRXUZKVDX-ILHTXMRTSA-N 389.451 4.495 0 40 GIAB CCN(CC)CCOC(=O)C(OCC(C)C)(c1ccccc1)c1ccccc1 1608963 OQUMNEUMHAFKEK-UHFFFAOYSA-N 383.532 4.488 0 40 GIAB Cc1sc2ncnc(SCC(=O)Nc3ccc(F)c(F)c3F)c2c1C 2624201 JPHPLHCSJUQFFW-UHFFFAOYSA-N 383.420 4.456 0 40 GIAB O=C(Nc1ccccc1F)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 4888470 HJVZFBJDDKBHCX-UHFFFAOYSA-N 399.510 4.155 0 40 GIAB Cc1ccc(-c2c(C)sc3nc(CC(=O)c4cccn4C)[nH]c(=O)c23)cc1 53844669 CPYMMVOQUIRJOW-UHFFFAOYSA-N 377.469 4.032 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2c(C)cc(C)cc2C)S(C)(=O)=O)c1 8478722 TWFQFQBOUBBFND-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CC1(C)COc2cc(NC(=O)c3ccccc3Br)ccc2NC1=O 8959209 DFNJBTJKMKBGPO-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB O=C(CNC(=O)c1cccc(F)c1)OCc1sc2ccccc2c1Cl 21977039 GBBKSYSYKHFSDB-UHFFFAOYSA-N 377.824 4.167 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[C@H](C)CC4)c(OC)c1 691684 TWOYGTCMLDLQMP-LLVKDONJSA-N 397.500 4.273 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(C)(C)[C@H]1C(=O)N(c2ccccc2)N=C1C 100726166 YDMZXGPBPJQQPH-WOJBJXKFSA-N 388.471 4.090 0 40 GIAB CC1=C(C(=O)O[C@H]2CC[C@H](C)[C@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 101112995 SHEGXKQQQJYNOU-CUKSUCCVSA-N 376.884 4.336 0 40 GIAB Cc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@@H]42)cc1 846760 YSCHXGSAQHEOEQ-FQEVSTJZSA-N 389.524 4.318 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCCSCc1ccccc1 23743757 YUYJTRIFFXQWEM-UHFFFAOYSA-N 391.920 4.093 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1 105663242 DIKFUFUVAVKQAA-GFEQUFNTSA-N 398.576 4.306 0 40 GIAB c1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1 54959774 AAYSHLJKTASVMS-UHFFFAOYSA-N 378.545 4.282 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3cccs3)cc12 3218286 UGSMATYFJXQVLN-UHFFFAOYSA-N 382.466 4.497 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1 26643793 ZXNYQTIDRNERJQ-CQSZACIVSA-N 387.277 4.058 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1 1468045 VLDYKRMMVVHTEG-IZZDOVSWSA-N 399.472 4.304 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCSc2ccccc21 28192515 QPJAPHRNPAKVTP-UHFFFAOYSA-N 377.391 4.194 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2=O)cc1 3344294 YTEQYAFRSMHYJA-HNNXBMFYSA-N 395.459 4.249 0 40 GIAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cccc(Cl)c2Cl)C1=O 12773291 JLEBGCZJPRFTOP-NSHDSACASA-N 379.243 4.136 0 40 GIAB COc1ccc(OCC(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27741375 SZXOWBWZCCREHA-HSZRJFAPSA-N 396.531 4.116 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1 58354770 WBLGXHPVLVQMPX-QGZVFWFLSA-N 395.356 4.042 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)cc1 45020078 KCESLKUHGHWUBR-IRXDYDNUSA-N 384.442 4.152 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc(N(C)c3ccccc3)nc2C)cc1 22245358 VYLVAAGCJWOFLQ-UHFFFAOYSA-N 381.457 4.258 0 40 GIAB CCCc1ccc([C@H](NCC(=O)Nc2cccc(C(=O)NCC)c2)C(C)C)cc1 9314519 MDSWVJXOJRRTGQ-HSZRJFAPSA-N 395.547 4.314 0 40 GIAB COc1ccc(C(=O)NCCNc2ncc(Cl)cc2Cl)c2ccccc12 36394506 HCLCFTISZFPFKS-UHFFFAOYSA-N 390.270 4.392 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(-c2cc(C)cc(C)c2)c2nc3ccccc3nc12 2384412 FNVQPMJXBWTPLA-OAHLLOKOSA-N 387.487 4.301 0 40 GIAB O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)N1CCCc2ccccc21 2488090 DKAVXXDNYVEXOV-UHFFFAOYSA-N 386.373 4.366 0 40 GIAB O[C@@H](COc1ccc(F)cc1)CN(Cc1ccccc1C(F)(F)F)C1CC1 59387300 KYHFRBXYYCJPJM-QGZVFWFLSA-N 383.385 4.249 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(Br)ccc1Cl)c1ccccc1 3422575 QWNRXRGBTYLNIS-MRXNPFEDSA-N 381.701 4.135 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCN(C(C)C)C(C)C 12908737 UJSHMDQRBNRMHZ-UHFFFAOYSA-N 381.879 4.291 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2ccccc2nc1N1CCCC1 12922370 SQBWUCFLGQHBTD-UHFFFAOYSA-N 399.454 4.446 0 40 GIAB CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(F)cc1 4179899 DEFXRVBTLGOOHC-UHFFFAOYSA-N 393.436 4.233 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Cl)n1C)c1ccccc1 5448567 CEUCKIJWJPWVRL-CYBMUJFWSA-N 386.908 4.105 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816581 OGGXJYSGQYJRFH-VQTJNVASSA-N 378.451 4.449 0 40 GIAB C/C=C/c1ccc(OCCCCn2c(CNC=O)nc3ccccc32)c(OC)c1 7545331 NYKSHAAWGDXUPZ-FPYGCLRLSA-N 393.487 4.183 0 40 GIAB Cc1nnc(SCC(=O)c2cccc(N3CCCC3=O)c2)n1C1CCCCC1 7775306 IZYZWVJIZDAVGA-UHFFFAOYSA-N 398.532 4.194 0 40 GIAB Cc1c(C)n(-c2nccs2)c2ncn3nc(-c4ccc(Cl)cc4)nc3c12 9134186 LMSWGLZGRNBMFQ-UHFFFAOYSA-N 380.864 4.462 0 40 GIAB COc1cc(NC(=O)CCc2nc(-c3cccs3)no2)c(OC)cc1Cl 7965301 KLGODRXMCOGQMM-UHFFFAOYSA-N 393.852 4.040 0 40 GIAB C[C@@H]1CN(C(=O)CSc2nc3ccccc3nc2-c2ccccc2)C[C@@H](C)O1 16609421 YFIDFBSAOVEHNW-HZPDHXFCSA-N 393.512 4.025 0 40 GIAB Cc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc1 16695090 QQDFCBNDWCGCKW-UHFFFAOYSA-N 377.488 4.182 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)COc3ccc(Cl)cc3Cl)[nH]2)cc1 8116979 SDBDMNFKMWBSJF-UHFFFAOYSA-N 377.231 4.104 0 40 GIAB O=C1Nc2cccnc2Sc2ccc(NC(=O)c3cccnc3Cl)cc21 96232309 CETPMPCKHXAIFA-UHFFFAOYSA-N 382.832 4.099 0 40 GIAB CN(C)S(=O)(=O)c1cccc(CSCc2cc(-c3ccccc3)on2)c1 71795969 XEBMUMYYJUXWNP-UHFFFAOYSA-N 388.514 4.025 0 40 GIAB Clc1ccc(-c2nnc3sc(-c4cncc(Br)c4)nn23)cc1 9547702 FCUXYSWEILCMOO-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB C[C@@H](NC(=O)C(=O)Nc1cnc2ccccc2c1)c1ccc(C(C)(C)C)cc1 71820755 ZYQRZVJHUZFOMS-OAHLLOKOSA-N 375.472 4.348 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1nc(-c2ccccc2)no1 95482248 CQOJRSHQNIMFKG-HNNXBMFYSA-N 379.460 4.118 0 40 GIAB COc1cc(C(=O)Nc2sc(C)cc2C(N)=O)cc(Cl)c1OCC(C)C 95959819 ZHJPLNBJROKEPE-UHFFFAOYSA-N 396.896 4.105 0 40 GIAB CC(C)c1nnc(NC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)s1 21524819 MWOXMQWGRITTFN-UHFFFAOYSA-N 391.884 4.326 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)c(C)c1 408805241 FHEPSHFJAUSFNB-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cccc(Cl)c1Cl 20609568 IOCUICZYFFOOLX-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219380649 IQYKHEUPRARMFB-SFHVURJKSA-N 379.460 4.136 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1C 219311518 XRSWGDFSAAGBHB-CQSZACIVSA-N 385.851 4.091 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccccc1Br 37385747 IIVQYDRLYFOGMX-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(SC(C)C)nc2)cc1 72217490 JGMSBSOPTDLYER-GOSISDBHSA-N 376.547 4.416 0 40 GIAB COCCN1C(=O)c2[nH]nc(-c3ccco3)c2[C@H]1c1ccc(Cl)cc1Cl 35170125 XTROJNGRBBSKFJ-QGZVFWFLSA-N 392.242 4.168 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3cccc4ccccc34)n2)c1 219048387 WIWVJJCJTIXKFA-MRXNPFEDSA-N 387.439 4.282 0 40 GIAB O=C(Nc1nc(CN2CCCC2)cs1)c1cc(C2CC2)nn1-c1ccccc1 32674625 YDWYBADKLHYKKD-UHFFFAOYSA-N 393.516 4.054 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)ccc1Cl 222845449 PTKNAIPXSGPRGE-LLVKDONJSA-N 382.243 4.494 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1 225335506 PCQXZUBZIOPRKK-UXHICEINSA-N 378.501 4.374 0 40 GIAB CCOC(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O 199805559 PVZKYYWBPZRAAM-UHFFFAOYSA-N 377.774 4.158 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222895392 UDRGXKZUUXTRJS-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC[C@@H](C)C1 225635791 DFDOHNHZJXGLHW-AUSIDOKSSA-N 388.552 4.475 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 223002047 IPGUMMWIYASIPX-LJQANCHMSA-N 379.460 4.136 0 40 GIAB CCOc1cc(CNC(=O)[C@@H](CC)Oc2ccc3c(c2)CCCC3)ccc1OC 224890984 ASTYRJZKTAMFDM-OAQYLSRUSA-N 397.515 4.447 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC2(c3ccncc3)CCCC2)c(C)c1 225864832 XWCXYQWGYWCIDK-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 224237139 BGKAKWRUSCBVNM-CQSZACIVSA-N 394.924 4.002 0 40 GIAB COc1ccc(-c2nc(C)c([C@H](C)N[C@@H]3CCc4nc(C)ncc4C3)s2)cc1 531691005 TWJIEEMYTKKARS-SCLBCKFNSA-N 394.544 4.434 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1ccc(OC)c(OC)c1 96221055 BGUONHBNXZIVOC-GOSISDBHSA-N 380.444 4.001 0 40 GIAB biogenic Cc1ccc(NC(=O)c2csc(C3CCCCC3)c2)cc1S(N)(=O)=O 1587255075 JLPGNMHTLUWTCL-UHFFFAOYSA-N 378.519 4.004 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCCC1=O)c1ccc(Br)o1 95474297 STPOBKOEWUBGLY-UHFFFAOYSA-N 383.629 4.075 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257320071 VVFPCORDRGMLEY-SFHVURJKSA-N 382.851 4.076 0 40 GIAB O=C(c1ccccn1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257214247 CLFJCTFHIDMKQE-MRXNPFEDSA-N 381.863 4.334 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)cn1 257209626 BRESKWZAGSZFLG-INIZCTEOSA-N 396.878 4.037 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3C[C@@H]3CCCO3)N21 260788401 ZTTHKDXAEIIQQI-GJJHYRHESA-N 382.533 4.042 0 40 GIAB O=S(=O)(CCC1Cc2ccccc2C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1661619540 RTBBDXKTQLEUFH-XUTJKUGGSA-N 389.948 4.311 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)n(C)n1 1615159334 UJKOSPBDEPHWKW-HSZRJFAPSA-N 398.526 4.346 0 40 GIAB CN1[C@H]2CC[C@@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1ccccc1)C2 5452550 YWHWEOAUGFWULG-CBQGHPETSA-N 387.527 4.478 0 40 GIAB C[C@H]1S[C@]2(C(=O)Nc3ccc(Cl)cc32)N(c2ccc(Cl)cc2)C1=O 5760074 LFRJZJZRKNOYKS-VVVCHXIZSA-N 379.268 4.267 0 40 GIAB O=C(c1ccccc1F)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)n[nH]2)C1 12116526 WMHDJDLWGQSTFL-ZDUSSCGKSA-N 383.448 4.012 0 40 GIAB CC(C)c1ccc([C@@H](C)NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1 13021857 LRZYUSWOTWZYCG-IERDGZPVSA-N 380.488 4.419 0 40 GIAB COc1ccc(C)cc1CC(=O)Nc1ccc(NC(C)=O)cc1C(F)(F)F 14120330 MAJKFPZLWSDSBE-UHFFFAOYSA-N 380.366 4.162 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)c1 14386841 RSNWCWARAOVTMP-UHFFFAOYSA-N 390.867 4.092 0 40 GIAB CC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 16153580 MJOOMGFFFBIORD-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)c1nnc2n1CCCCC2 16769664 ACSYRYDFEATZJH-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](c2cc3ncccc3cn2)C1 19499382 PHMACDUSMQPJLY-DYESRHJHSA-N 393.462 4.333 0 40 GIAB Clc1ccc(-n2cc(CN(Cc3ccccn3)C[C@H]3CCCO3)cn2)cc1 19662913 IQPGAMMPEVVWBA-OAQYLSRUSA-N 382.895 4.102 0 40 GIAB Cc1nc2c(C)cccn2c1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 19716778 AGUPFNKTUOLNNB-GOSISDBHSA-N 391.471 4.090 0 40 GIAB O=C(O)c1ccc(-n2c(/C=C/c3cccc(F)c3)nc3ccccc3c2=O)cc1 8446607 IKUJFTMDBZHPTM-MDWZMJQESA-N 386.382 4.393 0 40 GIAB COc1ccc(CCNCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)cc1OC 12329168 CAOXGROSUNTFDN-UHFFFAOYSA-N 398.890 4.045 0 40 GIAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)o1 32836977 OMAKWHDHHPRNJV-OVFFWXCSSA-N 375.472 4.320 0 40 GIAB COc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccccn23)cc1OC 4790850 LXTXEEQKYKDJFG-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=O)Nc2cccs2)c1 5256343 ADWRAJFVYBTRRO-IBGZPJMESA-N 383.473 4.204 0 40 GIAB CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2Oc2ccccc21 8961026 PMAWQEJQRBDRKV-UHFFFAOYSA-N 398.415 4.009 0 40 GIAB Cc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1F 16842447 ZBIYDSYTQMECRJ-UHFFFAOYSA-N 393.340 4.399 0 40 GIAB O=C(CCc1csc2nc(-c3ccccc3)cn12)NCCc1ccc(F)cc1 16848730 HHHJEMNDPCDMLQ-UHFFFAOYSA-N 393.487 4.493 0 40 GIAB Cn1cccc1CN(Cc1cccs1)C(=O)c1ccc(Br)o1 49409947 QZFKFXJNDANIAT-UHFFFAOYSA-N 379.279 4.285 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC[C@H]3CCCO3)o2)cc1 12419156 QHCSRUFPZNSOTB-QGZVFWFLSA-N 398.484 4.074 0 40 GIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C(C)C)C[C@H]2C[C@@H]1Oc1ccccn1 2332242664 GWEPYTZYABQPCR-YDLSIGKMSA-N 390.531 4.479 0 40 GIAB CCC(CC)N(CCOC)Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S 40139222 HRKPXTMTMOSJCX-UHFFFAOYSA-N 382.961 4.366 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1ccc(Cl)cc1F 31959749 LFGAXZZOMNPZJQ-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 2629665 XKWLAPODXIBEQA-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCC(C)C)c(=O)[nH]c12 902430 YEGTWQSKQQOSTD-UHFFFAOYSA-N 393.556 4.369 0 40 GIAB O=C1O[C@@H](c2cc(Br)c(O)c(Br)c2)c2ccccc21 2046343 LLLCIRGUKCTSAR-ZDUSSCGKSA-N 384.023 4.177 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(Br)c(C)c1)[C@H]2C(=O)O 102323524 FXSOVLRGNVFBOP-OMNBBPDLSA-N 392.293 4.389 0 40 GIAB O=C(Nc1ccc(N2CCCC2)nc1)c1cccnc1Sc1ccccc1 32873922 HYZWQJATRZLCEQ-UHFFFAOYSA-N 376.485 4.480 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(-n4ccnc4)cc3)c12 29912012 VGLUKMQEFIUDCM-UHFFFAOYSA-N 385.383 4.229 0 40 GIAB O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccc(Br)o1 4950368 FXKUSPXLNPVGMA-UHFFFAOYSA-N 383.205 4.004 0 40 GIAB O=C(CSc1ccc([N+](=O)[O-])cn1)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21 6045724 KWBTVALNOJZJRZ-HOCLYGCPSA-N 397.481 4.084 0 40 GIAB Cc1ccccc1OCCSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 6066463 WAVWTZZTCALUNU-QGZVFWFLSA-N 396.512 4.055 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)c(C)c1 6613365 YASZQECOCFHIEZ-UHFFFAOYSA-N 397.544 4.186 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cccnc2Cl)cc1 6630422 SGAWXVSJYVUMHR-UHFFFAOYSA-N 395.846 4.154 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(Cl)c1 7652714 LIKAFBMLTKJXRK-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2c[nH]cc2-c2ccccc2)cc1 32928604 KUGQXUMBTWQQSN-UHFFFAOYSA-N 376.412 4.070 0 40 GIAB O=C(Nc1cnc(C2CC2)nc1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 103238657 RIDFPNYVCOTAGF-INIZCTEOSA-N 393.274 4.266 0 40 GIAB CCOc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC2CCCC2)cc1 876891 YQEANYSTGAHLGY-BZZOAKBMSA-N 392.455 4.442 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2cc(OC)c(OC)cc2C)cc1 100765640 NLTCMKPUGAGDDB-PMACEKPBSA-N 397.515 4.035 0 40 GIAB O=S(=O)(Nc1cccc(OC(F)(F)F)c1)c1ccc(Br)cc1 24429417 IFUCNEOFQJSURZ-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 102546467 BUPLRYGXYMDIFZ-KBPBESRZSA-N 384.428 4.048 0 40 GIAB COc1ccc(-c2cc(NC=O)n(-c3nc(-c4ccc(F)cc4)cs3)n2)cc1 1405049 OJWPPVMPHNDQLB-UHFFFAOYSA-N 394.431 4.379 0 40 GIAB COc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1403799 HKXNJCSACGNOQT-UHFFFAOYSA-N 391.920 4.108 0 40 GIAB COc1ccc(C(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1 101095052 SKJQREFVGIDHFP-UHFFFAOYSA-N 378.428 4.408 0 40 GIAB C[C@@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)c1nc2ccccc2n1C(F)F 57462001 FTIQWVJRDUJACZ-LLVKDONJSA-N 383.354 4.191 0 40 GIAB Cc1cc(F)ccc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(C)c1=O 57528248 LPHLYZRESQGGKY-UHFFFAOYSA-N 399.853 4.267 0 40 GIAB CCn1cc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c2ccccc21 12537291 NKOUFPQCKBRRSH-UHFFFAOYSA-N 387.439 4.437 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)cc1 10139817 HLUOIKPWQKBIGZ-UHFFFAOYSA-N 377.488 4.385 0 40 GIAB Cn1cc(-c2nc(C(=O)Oc3ccc(C4SCCS4)cc3)cs2)cn1 44887706 GOMSIPZECSFEOL-UHFFFAOYSA-N 389.527 4.241 0 40 GIAB O=C1N(c2ccsc2)c2ccccc2C12CCN(Cc1ccccn1)CC2 109770386 XAVMHANPFKVBNQ-UHFFFAOYSA-N 375.497 4.355 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nc(C2CC2)no1 58357857 GJWGEHUHUWISGZ-NSHDSACASA-N 384.509 4.070 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1 2231366 PDQCYHGEPDJKRL-DHZHZOJOSA-N 387.892 4.215 0 40 GIAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)c1ccc(Cl)cc1 24990385 AGEYNHMUHOIDKR-HXUWFJFHSA-N 376.843 4.451 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(F)c(F)c1F)CC(O)=N2 36360401 VRCBBFATGWVPTJ-SECBINFHSA-N 393.756 4.165 0 40 GIAB O=C(COc1ncnc2ccccc12)N(Cc1ccccc1)Cc1ccccc1 3260056 XSOFRIVGNMYHSU-UHFFFAOYSA-N 383.451 4.238 0 40 GIAB COc1cc(CNc2ncnc3c2[nH]c2ccc(C)cc23)cc(OC)c1OC 2393234 GOWSJAXUMKIMLI-UHFFFAOYSA-N 378.432 4.057 0 40 GIAB CCCSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCC4 2364399 VASLKZYYDLFKSQ-UHFFFAOYSA-N 396.541 4.394 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2nc(-c4cccc(Cl)c4)nc32)cc1 2413926 XGKDLIOWUCRZPO-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB C[C@H](NC(=O)CSc1nncn1Cc1ccco1)c1ccc2ccccc2c1 45679721 NQCUWRNJLINOPC-HNNXBMFYSA-N 392.484 4.042 0 40 GIAB O=S(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(F)c(F)c1F 3326312 PPXACJJSLGGCBX-UHFFFAOYSA-N 377.387 4.496 0 40 GIAB COC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C 3484216 XTIDEDNXWPITJF-UHFFFAOYSA-N 397.500 4.331 0 40 GIAB CCc1ccccc1NC(=O)CN1C(=O)NC2(CCC(C(C)(C)CC)CC2)C1=O 12987851 PQBXKRHSROFUMU-UHFFFAOYSA-N 399.535 4.105 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1csc(-c2ccc(C)cc2)n1 13001701 MKRDUZOQNZEICP-UHFFFAOYSA-N 393.512 4.392 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 48800818 AKJOETSUJNBSIX-HNNXBMFYSA-N 389.455 4.004 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N1CCc2sccc2[C@H]1c1ccccc1 8325009 HROKFQIPCISQEM-TZIWHRDSSA-N 377.465 4.062 0 40 GIAB Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCCC1 3885475 GODMAVWAPALKBA-UHFFFAOYSA-N 379.913 4.103 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccncc1 13207058 FKNOPXGMPZQTQQ-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccnc2)cc1C 17168824 YVGOWOFTUMOHTR-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3c[nH]c4ccccc34)c2)cs1 17118691 DSPCYGSKSFARSL-UHFFFAOYSA-N 391.452 4.395 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 6082113 GRCUPWSUSIDMMI-UHFFFAOYSA-N 396.516 4.304 0 40 GIAB NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1 13942409 ABBCGNRTCRQWMR-SILNSSARSA-N 377.625 4.180 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(OC)c1 14115474 KDNLWGDLQMCYBS-SNAWJCMRSA-N 379.412 4.161 0 40 GIAB Cc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)o1 4543407 KYOQVBGCLLPWPT-IBGZPJMESA-N 379.485 4.062 0 40 GIAB COc1cc(Br)cc(-c2nc(O)c3c(C)c(C)sc3n2)c1O 408808347 FPZGVNUEBQCBHK-UHFFFAOYSA-N 381.251 4.157 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccccn4)c(C)c3cc2c1C 6624333 WFELIEGPBIAEOZ-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB biogenic Cc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1C 6886491 DYBKWNDSYWWQJU-UHFFFAOYSA-N 383.451 4.314 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N1CCC(c2ccccc2)=N1 7031834 JOVGQJSVRZYLPB-UHFFFAOYSA-N 393.668 4.118 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)c(C)c1 409094780 GAKFHWMNSLTDBF-UHFFFAOYSA-N 384.480 4.371 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC 7799993 RUAVDVUKNJVYJT-UHFFFAOYSA-N 396.468 4.211 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nc3cc(Cl)ccc3s2)o1 7781217 UXTVBPCIEVAJSQ-UHFFFAOYSA-N 380.878 4.154 0 40 GIAB CCn1nnc2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)ccc21 7987115 GCMDWGJGZKXEDO-OAHLLOKOSA-N 391.500 4.081 0 40 GIAB COc1ccc(Nc2nnc(SCc3nnc(-c4ccco4)o3)s2)cc1 8091196 VXIQTORUBANORE-UHFFFAOYSA-N 387.446 4.226 0 40 GIAB CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1 84284337 OTTOPGGXUOTMSY-IBGZPJMESA-N 375.472 4.198 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)NC(=O)CS4)c2)cs1 9514826 NEPZJXNGJHHZRT-UHFFFAOYSA-N 381.482 4.415 0 40 GIAB O=C1S/C(=C\c2cc(Cl)ccc2O)C(=O)N1CCOc1ccc(F)cc1 409050864 BOGFGLZVQDMCKU-YBEGLDIGSA-N 393.823 4.300 0 40 GIAB CC[C@H](Cc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1)c1ccc(OC)cc1 545711555 LRGKYECIYLRZQO-AEFFLSMTSA-N 391.471 4.335 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccc(F)cc4)C2)OC3)cc1 306130781 JPFNYXZCDJTZJU-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1F 33788211 CQBNREPVJFMGBH-UHFFFAOYSA-N 395.883 4.074 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 32869232 XDCNUQQAVZQJAY-UHFFFAOYSA-N 393.668 4.247 0 40 GIAB COc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1COc1ccc(Cl)cc1C 36612356 OGILWIAZYGSDBB-CRAIPNDOSA-N 393.892 4.024 0 40 GIAB Cc1cc(C)c(N2C(=O)C[C@@H](Nc3ccc(Br)cc3)C2=O)c(C)c1 36635535 GNQOVVCSSXMMKC-MRXNPFEDSA-N 387.277 4.118 0 40 GIAB COc1ccc(/C=C2\c3ccccc3Cn3c2nc(=O)c2ccccc23)cc1OC 31850100 ZHNSTOCKMHWZPL-DEDYPNTBSA-N 396.446 4.364 0 40 GIAB COc1cccc(CO[C@H](C)C(=O)Nc2ccc(OCC(F)(F)F)cc2)c1 31714541 NYOMBNVODNWLOB-CYBMUJFWSA-N 383.366 4.180 0 40 GIAB CC(=O)Nc1sc(NC(=O)COc2ccccc2C)nc1-c1cccs1 72238482 WHAOAWUZVYRHKO-UHFFFAOYSA-N 387.486 4.156 0 40 GIAB Cc1nc2cc(NC(=O)[C@H](C)n3nc(-c4ccccc4)ccc3=O)ccc2s1 44213842 RKUXOKPKGMHIDP-ZDUSSCGKSA-N 390.468 4.028 0 40 GIAB c1ccc2c(c1)OC[C@H](c1nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s1)O2 80346303 IBDLQMZHYMWVBQ-KLXDDXCJSA-N 394.500 4.166 0 40 GIAB CC(=O)c1ccc(NC(=O)N2CCC[C@H](CN(C)C(=O)OC(C)(C)C)C2)cc1 40158435 CNUFJBKXFQEJIY-MRXNPFEDSA-N 389.496 4.000 0 40 GIAB O=C(NCCOc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 223414542 WLFGTMQKIKECLT-UHFFFAOYSA-N 386.495 4.054 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCc2cc(-c3ccncc3)ccc21 225639083 AAEFYGJTTFEFMZ-UHFFFAOYSA-N 380.451 4.352 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1nnc(C2CC2)s1 40128858 QWMSXFFBMAPELB-UHFFFAOYSA-N 387.896 4.053 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1COc1cc(C)cc(C)c1C 224616307 LMKCIJVRNRTHSX-QGZVFWFLSA-N 385.504 4.354 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2)c(C)c1 223203839 VYBAAEKJVZPFHJ-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 223170182 RFXCPFBDGMQHMH-NRFANRHFSA-N 380.532 4.260 0 40 GIAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935562 FRSXXBAQYCHKRG-UHFFFAOYSA-N 389.956 4.305 0 40 GIAB COc1cc(CO)cc(CSC)c1OC(=O)c1ccc(Br)cc1 226288912 AVYPDKDMDOVZRQ-UHFFFAOYSA-N 397.290 4.032 0 40 GIAB CC(C)C[C@@H]1N[C@H](C(=O)NC2CCC2)Cc2cn(CC3CC3)c3cccc1c23 49171531 YWDCFXSGFPFFPS-SFTDATJTSA-N 379.548 4.322 0 40 GIAB biogenic,in-vitro Cc1ccc(O[C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c(C)c1 224685439 VIAOIXVDPVKQGA-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB Cc1ccc(N(C)C(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1C 225919514 CIPJVBXNIKJAET-UHFFFAOYSA-N 399.288 4.044 0 40 GIAB CCc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 225772314 PXRIGNOHBVFFQZ-UHFFFAOYSA-N 383.561 4.209 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)CCc2ccccc2)c1 225514575 KTVIFYDRUAHWBM-CYBMUJFWSA-N 376.909 4.434 0 40 GIAB O=C(c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1)N1CCOCC1 96154474 WHMKDTGDAAAJSG-UHFFFAOYSA-N 391.452 4.091 0 40 GIAB Cc1n[nH]cc1C1CCN(C(=O)Cc2ccc(NC(=O)CC(C)(C)C)cc2)CC1 585082132 MEZKZHFNQPNBHI-UHFFFAOYSA-N 396.535 4.042 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)[C@H]3CC=CCC3)CC2)on1 257276598 NUKTZUAMEBTGKI-BZSNNMDCSA-N 382.508 4.130 0 40 GIAB CN(C(=O)C[C@@H](n1cccn1)C(F)(F)F)c1nc2c(Cl)cccc2s1 585114319 LSSFOWXTOMRSPQ-LLVKDONJSA-N 388.802 4.303 0 40 GIAB CCc1nccn1CCC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615152703 BXHQUBGBAGMRDB-QHCPKHFHSA-N 398.526 4.025 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 5708190 ONUNSFUJQDFBJJ-AWEZNQCLSA-N 395.484 4.077 0 40 GIAB COc1ccc(NC(=S)N2CCC[C@@H](c3nc4ccc(C)cc4[nH]3)C2)cc1 5988492 SRASRZNSYKICLD-OAHLLOKOSA-N 380.517 4.456 0 40 GIAB CCC[C@@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccccc1 12913151 APNZOUMWHPGPCZ-HXUWFJFHSA-N 375.472 4.329 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(I)cc1 14013281 XCWOOQFOUDWMDS-MRXNPFEDSA-N 395.240 4.396 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 14429988 GUBXLXMABMYEKP-UHFFFAOYSA-N 391.798 4.161 0 40 GIAB CCc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=S)n1-n1cccc1 16777756 SKEODWOSOVIJSA-UHFFFAOYSA-N 396.303 4.035 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2nc3c(cc12)CN(CCc1ccco1)C(=O)O3 19565692 KIZQLCJHJOBMRC-UHFFFAOYSA-N 392.390 4.018 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N[C@H](C)CCc2ccccc2)o1 5435080 SPTGOEXXRXCUQE-MRXNPFEDSA-N 381.501 4.275 0 40 GIAB CC[C@H]1c2ccsc2CCN1Cc1ccc(OC)c(CN2CCOCC2)c1 36741527 ZIRMQLDECMYVEB-FQEVSTJZSA-N 386.561 4.098 0 40 GIAB COC(=O)c1sc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 2483584 PDZZYPLQHFGMKD-UHFFFAOYSA-N 379.393 4.047 0 40 GIAB CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2cccc(Cl)c2)NC(=S)N1 8335653 KFXFLYPZORPUEE-GOSISDBHSA-N 385.920 4.388 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(COc2ccccc2)o1 12376797 XXZHPHLVGCLOJW-UHFFFAOYSA-N 376.412 4.003 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 13694996 LJTYSVNLPVCBEY-UHFFFAOYSA-N 396.443 4.108 0 40 GIAB COc1ccc(CNC(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)cc1 1775967105 FTFVUXMAAWZGFA-INIZCTEOSA-N 388.514 4.018 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)s1 628317 HLKLGPDMNNNDKH-UHFFFAOYSA-N 397.113 4.074 0 40 GIAB Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(F)cc1 3104858 MJQYVTGOTVWGDU-VAWYXSNFSA-N 382.464 4.304 0 40 GIAB Cc1ccc(-c2nn(CCC(=O)Nc3ccccc3)c(=O)c3ccccc23)cc1 3633253 RZXZPZMGCDIGKA-UHFFFAOYSA-N 383.451 4.401 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(Cl)c2Cl)N1 3678977 OUVIPANXKDIJQW-WBVHZDCISA-N 375.255 4.251 0 40 GIAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4104875 BIFACLOIZIKJPO-XLYFVYOPSA-N 384.516 4.433 0 40 GIAB biogenic,in-vitro O=C(NCc1c(Cl)cccc1-n1cncn1)Nc1cccc(C(F)(F)F)c1 4110220 DRWYYPDXQFDVIW-UHFFFAOYSA-N 395.772 4.261 0 40 GIAB CCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1 4315678 SVYCLDLBPQAWBA-UHFFFAOYSA-N 385.464 4.137 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4544930 DHHMBCPLWSTIPU-QXUMQBBKSA-N 395.842 4.095 0 40 GIAB CCCSc1nc(N2CCOCC2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 5047163 UGFDEJTXLQVXGY-IBGZPJMESA-N 393.578 4.271 0 40 GIAB CCOC(=O)c1c(NC(=O)CCOc2ccccc2)sc2c1CC[C@H](C)C2 5710289 HAVZRLAJGARWHR-AWEZNQCLSA-N 387.501 4.457 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 6056817 SUVBZTLIBRYKHZ-LBPRGKRZSA-N 382.243 4.251 0 40 GIAB COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c(OC)c1OC 6490602 ZSSOPRADXMSWPW-JLHYYAGUSA-N 385.441 4.337 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1sccc1C 6541843 UPJYQHSVTAREIZ-CQSZACIVSA-N 386.502 4.229 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 6707098 QXAHVLRPVQMENO-JOCHJYFZSA-N 388.467 4.413 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1Cl 7189148 ABHRADMKBNYKFZ-AWEZNQCLSA-N 380.945 4.355 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1c[nH]c2ccccc12 7735700 LRIDWCHULJRAGD-UHFFFAOYSA-N 385.452 4.272 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 7903637 GWSHCKNLDSPGMZ-CSNVJCEJSA-N 386.565 4.056 0 40 GIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1 8304106 UXRRFGPYBMRZSL-UHFFFAOYSA-N 376.447 4.016 0 40 GIAB CN1CCC(NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)CC1 8721120 MTWJSELOAGQOPV-QFIPXVFZSA-N 376.548 4.050 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3cccc(C)c3nc21 8968753 OTBRLNJTHSGJEP-UHFFFAOYSA-N 398.463 4.243 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)cs1 9048162 BOQQGWNTSJJTHO-KRWDZBQOSA-N 397.525 4.423 0 40 GIAB O=S(=O)(C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1)c1ccccc1 9142774 FOQRSQYMLORDSI-FQEVSTJZSA-N 376.481 4.144 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(Cn1cccn1)n2CC(C)C 9355208 AHGRWVPLZBLRET-UHFFFAOYSA-N 387.487 4.498 0 40 GIAB C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCCCCC1 9862268 UFLHAGDDBSIJJP-CYBMUJFWSA-N 394.541 4.173 0 40 GIAB COc1cc(OC)cc(C(=O)N(C(=O)N2CCCCC2)c2ccc(C)cc2)c1 10254513 KLNNGSQGVUJCHJ-UHFFFAOYSA-N 382.460 4.265 0 40 GIAB COc1cc(CC(=O)Nc2ccc3c4c(cccc24)CC3)cc(OC)c1OC 11002549 HQRXBMLCDPMTOA-UHFFFAOYSA-N 377.440 4.145 0 40 GIAB CCn1c2cc(C)oc2c2cnn(Cc3ccccc3C(F)(F)F)c(=O)c21 12183671 QLNJCOGBKDLGME-UHFFFAOYSA-N 375.350 4.340 0 40 GIAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@H](O)c3ccccc3)CC1)O2 12293349 GKHFHKBFACPTQC-UXHICEINSA-N 387.907 4.033 0 40 GIAB Cc1ccc2nc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)[nH]c2c1 12630149 XKEDKQFOOBTVPD-SFHVURJKSA-N 397.475 4.324 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3cccc4ccccc34)no2)cc1OC 12638740 KGIQOWKBVVPMOP-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB COc1ccc(-n2cnnc2SCc2cccc(Br)c2)cc1 12642174 PBTUTQGRAVQWRB-UHFFFAOYSA-N 376.279 4.331 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)NCc3ccc(C(F)(F)F)cc3)c12 12757026 OYISEMBEQKBKCY-UHFFFAOYSA-N 375.350 4.357 0 40 GIAB CSc1ncccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 12807433 ATGPNURRPSCEOO-UHFFFAOYSA-N 391.496 4.028 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)n(-c2ccccc2C)n1 12865960 ZPDKQYHJNIDZBQ-INIZCTEOSA-N 382.895 4.432 0 40 GIAB c1ccc(SCCOCCN2CCN(c3nsc4ccccc34)CC2)cc1 13726620 RCGVSCSHHHXHJC-UHFFFAOYSA-N 399.585 4.227 0 40 GIAB Cc1cccc(C(=O)OCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1 15734237 MGFVUGOVXILWHD-UHFFFAOYSA-N 376.437 4.088 0 40 GIAB O=C(c1ccc(=O)n(Cc2cccc(Cl)c2)c1)N1CCCc2ccccc21 15883252 NVNZLNYHCMLTCL-UHFFFAOYSA-N 378.859 4.143 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2cccc(C)c2)(C(=O)NC(C)C)C1 19498455 RVWGSGHBXCMTNY-RUZDIDTESA-N 392.543 4.358 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@@H](c2ccnc(-c3ccncc3)n2)C1)c1ccccc1 19500541 LIVMGLMNEMNWOL-NHCUHLMSSA-N 386.499 4.438 0 40 GIAB COc1ccc(CCN(C)Cc2c([C@@H]3CCCO3)[nH]c3ncccc23)cc1OC 19586195 XFFVVRJBVCKTRI-FQEVSTJZSA-N 395.503 4.106 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20730618 WDQHVCCPJDAGLL-LJQANCHMSA-N 399.237 4.409 0 40 GIAB CCN1CCc2nc(NC(=O)c3oc4ccccc4c3CSC)sc2C1 21294294 MGEKEHCPYJVVBQ-UHFFFAOYSA-N 387.530 4.383 0 40 GIAB O=C(c1ccccc1I)N1CCC[C@H]1c1ccccc1 22550714 VBHWBDMRWIGQMX-INIZCTEOSA-N 377.225 4.269 0 40 GIAB Cc1csc(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)n1 23936531 POZIYNCNVBYAAK-UHFFFAOYSA-N 392.575 4.056 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)n1cc(Br)cn1 28224649 ZILOAKYGAPVRLE-ZDUSSCGKSA-N 398.260 4.076 0 40 GIAB COc1cccc(NC(=O)c2c(N)n(C(=O)c3ccccc3)c3ccccc23)c1 28535376 JIUOUKOJEDUHGX-UHFFFAOYSA-N 385.423 4.173 0 40 GIAB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 29345618 LNQFXEKUXJUUMN-LSXNRQBNSA-N 376.537 4.138 0 40 GIAB in-vitro CCc1cccc(NC(=O)CSc2nc(Cc3ccc(Cl)cc3)n[nH]2)c1 32957358 HSFIZHJWSKOEST-UHFFFAOYSA-N 386.908 4.342 0 40 GIAB Cc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)c1 33067976 ZDOCWPDCXFDFGI-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB COc1ccccc1NC(=O)N1CCC(C(=O)Nc2ccc(C)cc2C)CC1 35311691 MMUAIMPNDMBNSY-UHFFFAOYSA-N 381.476 4.195 0 40 GIAB CC[C@@H](CNC(=O)COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1 40079770 JBOMCIQVQLPVKY-KRWDZBQOSA-N 392.455 4.221 0 40 GIAB C[C@@H](Sc1nnc(Nc2ccccc2)s1)c1nnnn1-c1ccccc1 40089662 YLOIDCBUCSEIFB-GFCCVEGCSA-N 381.490 4.111 0 40 GIAB O=C(Nc1cccnc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cn2)cc1 40091049 LDINXIGUFKVPLF-UHFFFAOYSA-N 386.333 4.000 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(Cc3ccccc3)no2)c1 40118760 NCHJMXSJHLEAFA-IBGZPJMESA-N 379.460 4.015 0 40 GIAB COC(=O)c1cccc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1 40131996 PSUZSCDINDDUPQ-UHFFFAOYSA-N 378.453 4.108 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1C 43008537 KCAKXWQATITVPF-ROUUACIJSA-N 377.488 4.353 0 40 GIAB CCn1cc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1=O 47181283 WSBVKBGBVQSSMU-UHFFFAOYSA-N 378.394 4.338 0 40 GIAB Cc1noc([C@H]2CCCN(C(=O)CC(c3ccccc3)c3ccccc3)C2)n1 54661457 PTYWYIPUZVOWQF-FQEVSTJZSA-N 375.472 4.306 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@H]1c1ccc(Br)cc1 55860744 RMWBYPGQWZSVBK-QGZVFWFLSA-N 377.282 4.350 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cc(F)c(OC)c(F)c3)cs2)cc1 55948043 XOYFSQUCJBBPKN-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB COc1cccc(CN(Cc2ccco2)[C@@H](c2nnnn2C(C)(C)C)C(C)C)c1 57614199 UXNXJUGKJHEUCT-HXUWFJFHSA-N 397.523 4.429 0 40 GIAB CCNC(=O)[C@@H]1CCCN(Cc2ccc3ccccc3c2Br)CC1 61928226 WBFUAQYTXZSRJY-MRXNPFEDSA-N 389.337 4.341 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CN2CCOCC2)n3C(C)C)c1 65322410 VFRNSYYSLOCXNO-UHFFFAOYSA-N 392.503 4.010 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)C12CCCC2 71279403 CRMLXOWIGMCOBZ-HXUWFJFHSA-N 377.488 4.229 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cc(C)no1)N(C(=O)CCC1CCCC1)CC2 72342731 JWXWFXOPHIIKNY-HSZRJFAPSA-N 398.503 4.445 0 40 GIAB CCn1ccnc1CN1CCC(c2cccc(Cc3ccccc3F)n2)CC1 72350289 BJOBWYHSHMUDLB-UHFFFAOYSA-N 378.495 4.408 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72350291 BQMWTLCDQUGFEF-LJQANCHMSA-N 378.495 4.408 0 40 GIAB COc1ccc(/C=C/C(=O)NCC[C@@H](O)c2cccc3ccccc23)cc1OC 77117178 SPXJAYRMPOIZCY-ZOXUKVPXSA-N 391.467 4.110 0 40 GIAB O=S(=O)(NCc1cc(-c2ccccc2)on1)c1ccccc1-c1ccccc1 89851221 KFQARWQOYAVRCP-UHFFFAOYSA-N 390.464 4.487 0 40 GIAB C[C@H](Oc1cccc(-c2nc(N(C)C)cc(C(F)(F)F)c2Cl)c1)C(=O)O 91695317 OSHVQZSXLFIKFG-VIFPVBQESA-N 388.773 4.339 0 40 GIAB Cc1ccsc1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F 95950172 LUWZBGMZWSQIBP-AWEZNQCLSA-N 398.406 4.445 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2cccs2)c1 100423748 HHJWKCAQFZAZEO-RTBURBONSA-N 383.517 4.268 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(C)cc2)cc1 100425208 YHIRNVRDJPVQOX-VXKWHMMOSA-N 378.516 4.319 0 40 GIAB COc1ccc(-c2c(NC(=O)C(C)C)oc3c(C)cccc3c2=O)cc1OC 100676487 GKXQXLGAVQVEQJ-UHFFFAOYSA-N 381.428 4.380 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@H]1C2 102282966 IFEOFLSKTFQSHK-MPPDQPJWSA-N 381.847 4.462 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 113956094 ADHANABMWUVQGU-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB O=C(NC1CCN(c2nc(-c3cccnc3)cs2)CC1)c1cccc(Cl)c1 206986086 NXIYPBLJEOGEKO-UHFFFAOYSA-N 398.919 4.257 0 40 GIAB CCOc1ccc(CNC(=O)COc2cc(C)c(Br)c(C)c2)cc1 218842038 QPPFJGJCCJSLFR-UHFFFAOYSA-N 392.293 4.160 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 223224975 DPHHNDDBZQBAJN-NRFANRHFSA-N 380.532 4.260 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223328868 FVYICWBQYYZLEE-SFHVURJKSA-N 393.314 4.089 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3=CCCCC3)cc2)cc1 223844501 CUWUIWWOXNLOFW-UHFFFAOYSA-N 398.528 4.050 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 224774310 ZTIWDYHKYASLGO-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1 225175095 QSJVXAZZGLJQOH-UHFFFAOYSA-N 388.876 4.135 0 40 GIAB COc1ccc(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)cc1 225261707 JANFVSHEHVCXLZ-WOJGMQOQSA-N 395.509 4.401 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccc(F)cc2)cc1OC 225614764 RIDKOMTUGKTUPT-UHFFFAOYSA-N 394.537 4.453 0 40 GIAB CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1 225919083 SOLOFQZMSUUDDA-UHFFFAOYSA-N 375.852 4.429 0 40 GIAB O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccccc1 409028762 RUMUWHMQNYPXCP-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB O=C1NCCc2c(NC(=O)[C@H]3C[C@@H]3c3cc(Cl)cc(Cl)c3)cccc21 562716510 OTYVFWGZSMMXFB-CVEARBPZSA-N 375.255 4.022 0 40 GIAB Cc1nc([C@@H]2CCN(C(=O)Nc3ccccc3-c3c(F)cccc3F)C2)n[nH]1 562790057 LOUZTFVWYQDBND-CYBMUJFWSA-N 383.402 4.080 0 40 GIAB O=C(c1ccc(Cl)c(F)c1)N1CCC[C@]2(CCCN2C[C@H]2CCCO2)CC1 585100544 NBHTZBSYGPQDMD-UTKZUKDTSA-N 394.918 4.119 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@]2(COCCN([C@H](C)c3ccccc3)C2)CC1=O 585103577 DMRCQCJPAVDZMB-NMMYMHLASA-N 378.516 4.060 0 40 GIAB COCc1ccnc(NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)c1 654113590 OKSWCBXHLGMSHI-UHFFFAOYSA-N 389.446 4.383 0 40 GIAB C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1snnc1C1CC1 661065812 GQGBRBCRJSWNEH-YGRLFVJLSA-N 397.422 4.037 0 40 GIAB CC(C)[C@H](CNC(=O)CN1CCN(CC2CC2)c2ccccc21)c1ccccc1 1191976773 KJDLUFDMIPXSKI-QFIPXVFZSA-N 391.559 4.279 0 40 GIAB CCn1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C)n1 1615152649 BOYBXVIKXKTMRI-JOCHJYFZSA-N 384.499 4.014 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C)c1 2037841144 XZQXERGOUIETAE-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB COc1cccc(CNC2CCC3(CCC(=O)N3Cc3ccccc3)CC2)c1 2055814205 OWTZUGKJDGEUQV-UHFFFAOYSA-N 378.516 4.289 0 40 GIAB O=S(=O)(Cc1cccc(Cl)c1)NCCc1ccc(-c2ccco2)s1 2087183001 VBNAYPKNDIQALY-UHFFFAOYSA-N 381.906 4.324 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C(C)C)cc2)n2nnnc2N1 646458 ZHTISYTYXSSTHG-FQEVSTJZSA-N 388.475 4.033 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N4CCc5ccccc54)c23)C1 928900 QFSKZTYNNLBCBM-CYBMUJFWSA-N 395.553 4.498 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)CC4CCCCC4)C3)n2)c1 1362466 XIGYBARYJAZUKF-GOSISDBHSA-N 383.492 4.422 0 40 GIAB COC(=O)c1c(NC(=O)CCCOc2ccccc2)sc2c1CC[C@H](C)C2 1748077 VSRHSJGGPVQTGJ-AWEZNQCLSA-N 387.501 4.457 0 40 GIAB CCc1ccc(-n2nnc(C(=O)Nc3ccc(Br)cc3)c2C)cc1 2713346 DVSIKPJLMPOVPD-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1 3217614 FXCPMVHITQFPLJ-UHFFFAOYSA-N 387.435 4.203 0 40 GIAB C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3222870 SPNJMUOVZYPDBE-QMMMGPOBSA-N 377.680 4.400 0 40 GIAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1cccc(Cl)c1Cl 3386342 YBHSIMBJLDMUEW-ZCFIWIBFSA-N 399.225 4.260 0 40 GIAB COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC 3440423 ZBLKPNYMTKPSHR-UHFFFAOYSA-N 399.472 4.064 0 40 GIAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccccc1Cl 4122654 XVHOUGZMQOEKLJ-UHFFFAOYSA-N 387.936 4.453 0 40 GIAB CN(C)CCCN(C(=O)Cc1ccccc1)c1nc2c(F)cc(F)cc2s1 4359819 VJFBHUKRYNEEID-UHFFFAOYSA-N 389.471 4.102 0 40 GIAB O=C(COC(=O)c1cccs1)Nc1cccc(-c2cnc3ccccc3n2)c1 4384738 MXKVLXHFGRXUNK-UHFFFAOYSA-N 389.436 4.154 0 40 GIAB COc1cc(OC)cc(-c2nnc(NC(=O)CCSc3ccc(C)cc3)o2)c1 4496548 OGEVJSYHCWYHLZ-UHFFFAOYSA-N 399.472 4.183 0 40 GIAB O=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2 4554272 SNWQJPXDPSZCCB-UHFFFAOYSA-N 397.544 4.304 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCN(c2nc3ccc(F)cc3s2)CC1 4583462 PYVWTQOGCOLXKZ-UHFFFAOYSA-N 398.488 4.008 0 40 GIAB COc1cccc(N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)c1 4688334 GFFAMABLBJGUKR-UHFFFAOYSA-N 380.419 4.057 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O 5092373 SYBDVGVMJKJPBQ-WWNPGLIZSA-N 398.462 4.355 0 40 GIAB O=C(OCc1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 5237440 YOYWWRHEAKKYAK-UHFFFAOYSA-N 382.419 4.461 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 5511895 PNQGVQLUPICYLR-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(Cl)cn1 5752524 JUJGUJZHROQXBK-UHFFFAOYSA-N 385.272 4.053 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2oc1=O 5938133 HRTZJCWOZINDBY-UHFFFAOYSA-N 379.412 4.020 0 40 GIAB CCN(C(=O)COC(=O)/C=C/c1ccccc1OC)c1cccc2ccccc12 5979364 ZBMDWHFXPCITFU-FOCLMDBBSA-N 389.451 4.458 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)ccc1Br 6316505 MCFZIIRCUHYLKX-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=S(=O)(Nc1nc2c(ccc3ccccc32)s1)c1ccc2c(c1)OCCO2 6509957 BKQMSYOMFAGRQL-UHFFFAOYSA-N 398.465 4.022 0 40 GIAB CCc1cc2c(=O)n(Cc3ccco3)c(SC[C@H]3CCCCO3)nc2s1 6510868 DDNKKYRYAMGGRS-CQSZACIVSA-N 390.530 4.323 0 40 GIAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(=O)OC)=C1C 6654674 WVYPWGLPCXGPOZ-QNGOZBTKSA-N 391.467 4.348 0 40 GIAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OC)c1 6752985 NETWYDNNCNCETK-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1OCC 7361061 IRIPIECUAGTRQZ-UHFFFAOYSA-N 389.395 4.304 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@H]21 7692150 SNRZSZVXLQIWQC-VQIMIIECSA-N 396.560 4.418 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(-c3ccccc3F)n[nH]2)c1C 7768291 IGNUXAHOIWGEHT-LBPRGKRZSA-N 386.452 4.122 0 40 GIAB COc1ccc(OCC(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 7947316 LFUHYGFOEKQJPM-FQEVSTJZSA-N 385.510 4.371 0 40 GIAB Cc1ccc2nc(CN3CCCC[C@H]3c3nc4ccccc4s3)cc(=O)n2c1 8004967 KGZZRLYLGWBGKW-SFHVURJKSA-N 390.512 4.340 0 40 GIAB Cc1ccc2oc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc(=O)c2c1 8128979 YPMVVHOHHFINMK-UHFFFAOYSA-N 377.396 4.395 0 40 GIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(C(=O)c2ccccc2)cc1 8232357 LPPKIQFQUQIICY-UHFFFAOYSA-N 384.435 4.062 0 40 GIAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2CCC(C)C 9164911 YYHWFFQRXFFPKJ-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB CCOc1ccc(OC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 10213175 IYLYHRWTPHOFSZ-INIZCTEOSA-N 387.863 4.197 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)c1 10262492 KVXRFMNAUWPHGU-UHFFFAOYSA-N 393.462 4.071 0 40 GIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2Br)CC1=O 11354467 BUNFFLNZVCVIKW-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccco2)n1)Nc1ccc(F)c(Cl)c1 11835299 FMERWKOMWDRVMW-UHFFFAOYSA-N 393.827 4.352 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 12603247 FFDXKGLLWBDHII-FQEVSTJZSA-N 399.853 4.081 0 40 GIAB COc1ccc([C@H](NC(=O)COc2ccc3c(c2)CCC3)c2ccccc2)cc1 12771420 FTDJCBHZUFSCHZ-RUZDIDTESA-N 387.479 4.469 0 40 GIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(C(F)(F)F)nc1)CC2 12777895 ZRRASNMOJPABLU-UHFFFAOYSA-N 394.393 4.096 0 40 GIAB CCN(CC(=O)Nc1ccccc1OC)Cc1coc(-c2ccc(C)cc2C)n1 12787719 QLXJDJPDQNJZEP-UHFFFAOYSA-N 393.487 4.428 0 40 GIAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N[C@H]3CCOc4ccccc43)c2C)no1 12901647 XDJYGJKCRDXUCL-SGQUHAKNSA-N 377.444 4.044 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)ccc21 12901960 NVFISBGHFJKBFA-HNNXBMFYSA-N 380.488 4.299 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)C1 13672486 YSPPMNMYRIVHOW-SBUREZEXSA-N 394.540 4.333 0 40 GIAB O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(c1ccc(CCO)cc1)C3 13727429 YBSSXJHFJXNTGW-UHFFFAOYSA-N 399.446 4.351 0 40 GIAB biogenic CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1Cl 14068112 YKWUODLQXVBXAT-UHFFFAOYSA-N 378.929 4.159 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)N[C@@H](c1ccc(C)cc1)c1cccs1 14253301 QMWUYLYTEZZTTA-QFIPXVFZSA-N 394.496 4.300 0 40 GIAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccccc1 15008783 GVGMLQLDJYHBRK-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB CCCc1ccc([C@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 15335090 BDXAZMSIXUBEBB-OAQYLSRUSA-N 388.533 4.273 0 40 GIAB CON(C)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1 17793012 GHVOVJSNEAXOPW-UHFFFAOYSA-N 384.288 4.395 0 40 GIAB COc1cc(C)ccc1CN(C)C1CCC2(CC1)CNCc1ccccc1O2 19133818 RNYNDQRRKPMRTB-UHFFFAOYSA-N 380.532 4.299 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4n3C)C2)nc2ccccc12 19716849 RENNBZDYWKPOBX-KRWDZBQOSA-N 384.483 4.450 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4F)c3)[nH]n2)cc1 19718241 QODSOXDNHBVHCA-UHFFFAOYSA-N 375.407 4.021 0 40 GIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 19929217 UPOGWVBCMLSRTE-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1OC 20143236 WQONGTBGQLOAIW-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB COc1ccc(NC(=O)COc2ccc(C)cc2C)cc1-c1ccc(CO)o1 20144054 HKYSBHLTPMQHQX-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cccc(F)c4)c3)nn12 20609625 ALXQBXPNWFGAEZ-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(Br)cc1F 21122348 WFQWQWYMBBVARJ-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCOCC1 23182247 RQRIRWUJWZDVMS-SUMWQHHRSA-N 395.981 4.150 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1CCCc1nc(-c2cccs2)no1 24137677 KBHFBLVDQDXWAY-UHFFFAOYSA-N 389.786 4.265 0 40 GIAB O=C(Nc1ccccc1O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 24760414 UOOXZPQEHANCRO-UHFFFAOYSA-N 380.469 4.210 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(F)cc1F 27465369 MIYGJRYLRVRWGH-UHFFFAOYSA-N 376.584 4.398 0 40 GIAB COc1ccc(NC(=O)CSCC(=O)Nc2cc(C)cc(C)c2)cc1Cl 27825156 IYPADMLTKLWGQE-UHFFFAOYSA-N 392.908 4.276 0 40 GIAB CC1(C)CC(NC(=O)c2ccc(COc3ccc(F)cc3F)o2)CC(C)(C)N1 27983615 QWXQTLHQHOESKE-UHFFFAOYSA-N 392.446 4.176 0 40 GIAB O=C(Nc1ccc(Br)cn1)c1ccc(COc2ccc(F)cc2)o1 28225026 WNQLQRMDGNCRBD-UHFFFAOYSA-N 391.196 4.408 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)N(C)Cc1ccc(Br)s1 29157972 RDRNGFLHIAOCKX-LBPRGKRZSA-N 397.338 4.368 0 40 GIAB COc1ccc(-c2nc3cnccc3o2)cc1NC(=O)c1ccccc1OC 32069790 UHQWQHQQPGJUKR-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB CCc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2C)N(C)C)cc1 32733612 ODXOXNRQXPAZBY-QFIPXVFZSA-N 390.531 4.084 0 40 GIAB Cc1c(C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)sc2cccc(F)c12 32841779 JSKIYCSLHNTDBO-UHFFFAOYSA-N 397.475 4.339 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=S)N1CCN(Cc2ccccc2)CC1 34687987 MNSUUBWODDRVFE-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(F)cc1)CCCC3 35079602 RDDFBAPIHCKOCC-SFHVURJKSA-N 381.451 4.076 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@@H]1c1cccc(F)c1 36619688 WDOUNSZYMQYBCF-GFCCVEGCSA-N 390.299 4.176 0 40 GIAB C[C@@H]1CCc2[nH]c3c(C(=O)N(C)Cc4ccc5c(c4)OCO5)cccc3c2C1 40088831 PMARSJDDFNPYSD-CQSZACIVSA-N 376.456 4.294 0 40 GIAB CSc1ccc(CN(C)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1 40104796 QFBZXEQFNRPVAT-UHFFFAOYSA-N 383.517 4.308 0 40 GIAB O=C(NC[C@@H]1Cc2ccccc2O1)Nc1ccc(Oc2ccc(F)cc2)nc1 48265647 CNHYOVPZYOSHPR-SFHVURJKSA-N 379.391 4.138 0 40 GIAB COc1ccc(CCC(=O)Nc2c(C)cc(C)nc2C)cc1Br 48354700 OGJCQPJRJISPDE-UHFFFAOYSA-N 377.282 4.349 0 40 GIAB CCCn1cc(C(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2ccc(C)nc21 49002258 QSBCRDCRFLZLNO-UHFFFAOYSA-N 385.851 4.029 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)ccc1O 49545593 SXPAENZALFEYTG-CQSZACIVSA-N 383.835 4.423 0 40 GIAB O=C(COc1ccc(Cl)c2cccnc12)Nc1ccccc1N1CCCC1=O 53853311 BZVPBOILSUMKQR-UHFFFAOYSA-N 395.846 4.033 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCCC2)OCN(CCCc1ccccc1)C3 57327411 JVXNYLRJIPSUFV-UHFFFAOYSA-N 375.468 4.457 0 40 GIAB Clc1cccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c12 61947415 KWAVCDPGRQDGPN-UHFFFAOYSA-N 377.879 4.087 0 40 GIAB CC(=O)Nc1cccc(NCc2cc(Br)c3c(c2)OCCCO3)c1 71891466 NNKZZHCGIAIJLW-UHFFFAOYSA-N 391.265 4.181 0 40 GIAB Cc1cc(C(=O)N(Cc2nc(-c3ccc4c(c3)OCO4)c[nH]2)C(C)C)c(C)o1 79310735 VYKSTJVUTHDLMB-UHFFFAOYSA-N 381.432 4.066 0 40 GIAB O=C(OCCNc1ccc(C(F)(F)F)cn1)[C@@H]1SCCc2ccccc21 84582062 HWDUTUPQAVEPJA-MRXNPFEDSA-N 382.407 4.086 0 40 GIAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2C)sc2cc(C(C)C)ccc21 101035362 LZJJBLORGWMCRP-FCQUAONHSA-N 396.512 4.439 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(C)c(Cl)c2)C(=O)N1 101085155 ZUKJCLYUUKGMCW-UZLBHIALSA-N 386.835 4.205 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104000200 FDAJFIWDCNIMPW-BZSNNMDCSA-N 390.549 4.016 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 108924816 CPLCIEQZFQUVJY-ABHRYQDASA-N 390.936 4.225 0 40 GIAB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N/Nc1cccc(Br)c1 111912459 QKRISUWOJCTLJN-HMMYKYKNSA-N 391.656 4.293 0 40 GIAB CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 222728438 MHKBTBMRZFYGPB-QZTJIDSGSA-N 391.525 4.084 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C 223562199 BPNMFZCDXLZCMX-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)NCCOc1ccc2ccccc2c1 223611263 BWEGECZDBGQQPT-UHFFFAOYSA-N 393.867 4.131 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(COc2ccccc2C(C)(C)C)c1 224176488 WAJDNCICOYDXKA-MRXNPFEDSA-N 385.504 4.336 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)c1cccc(I)c1 224964183 HPVIGOHJERVYFO-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB O=C(Nc1ccc(F)cc1Br)c1ccnc(O[C@H]2CCSC2)c1 225724488 RORQJOXQYHHZTM-LBPRGKRZSA-N 397.269 4.120 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1 225785833 AOEOCVHZFFWTHO-LBPRGKRZSA-N 384.423 4.468 0 40 GIAB CCCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)c(C(=O)OC)c2)CCCC1 225849539 QZCPXBXJMGFPPY-HNNXBMFYSA-N 377.481 4.328 0 40 GIAB Clc1ccccc1Cc1cccc([C@@H]2CN(Cc3ccccn3)CCO2)n1 257202684 AMWHSMHXWTYGBS-QFIPXVFZSA-N 379.891 4.294 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257330093 XMTMLXPZKJFOOM-HXUWFJFHSA-N 394.446 4.319 0 40 GIAB CC[C@@H](C)n1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c2ccccc21 409104259 GXUNLNPUWHRMRM-HSFOFRNISA-N 386.473 4.210 0 40 GIAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Cl 409233184 RPVKCGWDQPKXCM-UKTHLTGXSA-N 390.288 4.465 0 40 GIAB CN(C)[C@H](CNC(=O)C1(c2ccc(F)cc2)CC1)c1csc2ccccc12 575621780 UHHZQJQTEFHTMI-LJQANCHMSA-N 382.504 4.491 0 40 GIAB Cc1cccnc1CN1CCC[C@@H]1c1csc(NC(=O)c2ccccc2)n1 585268806 XLIXNLSUKWMQOT-LJQANCHMSA-N 378.501 4.436 0 40 GIAB Cc1nc(/C=C/C(=O)N2CCC[C@H]2c2csc(Nc3ccccn3)n2)cs1 585292009 WRALUNCBCQRVLG-WAVCKPEOSA-N 397.529 4.424 0 40 GIAB Cn1ccc2c(C(=O)N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@H]43)cccc21 656418999 OCESMASUNHSZLI-BRXVMWLGSA-N 399.538 4.161 0 40 GIAB COc1cccc(C(NC(=O)N2CC[C@@H](C)O[C@@H](C)C2)c2cccc(OC)c2)c1 664310667 NQFBVSYTHDQKIA-SJORKVTESA-N 398.503 4.002 0 40 GIAB COc1cccc([C@H](C)c2noc(-c3ccc(OCC(F)(F)F)cn3)n2)c1 685274419 LPRNPRLDHOUNMR-NSHDSACASA-N 379.338 4.233 0 40 GIAB CSc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4[nH]cc2c34)cc1 1547139327 NITZYEDOXPORLU-LJQANCHMSA-N 389.480 4.090 0 40 GIAB biogenic O=S(=O)(N[C@@H](c1cccs1)C1CCOCC1)c1ccc2c(c1)CCCC2 1565523378 MLNUKWRJLLTBBZ-HXUWFJFHSA-N 391.558 4.073 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1Cl 917278 WPAUWWBBWFNWKK-UHFFFAOYSA-N 386.908 4.364 0 40 GIAB CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)ccc1OC(C)=O 1408350 XNJNCGKHLWMKSO-UNOMPAQXSA-N 378.428 4.125 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 1936146 DIZIIPWQLLFNHH-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccco1 2271225 ZASLJIOHGXEDGO-FPOVZHCZSA-N 395.455 4.432 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1c(Cl)cccc1Cl 3263474 OQVAKXLUJDEUEM-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1C 3399673 GTTCURWLDZQXBW-UHFFFAOYSA-N 375.400 4.488 0 40 GIAB Cc1ccc2nc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)sc2c1 3432355 AWZHNADHCQICOL-KRWDZBQOSA-N 385.464 4.137 0 40 GIAB CSc1ccc(CN(C)CC(=O)Nc2ccccc2Br)cc1 3588034 KBLHNGJCEZHAPS-UHFFFAOYSA-N 379.323 4.242 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nnc(-c3cccc(C)c3)s2)cc1OC 4087694 HQYMQMDFRKSKNH-CSKARUKUSA-N 381.457 4.183 0 40 GIAB O=C(CSc1nc(-c2ccccc2)ns1)NCc1ccccc1Cl 4167292 HTWCEGOBRFBNTN-UHFFFAOYSA-N 375.906 4.267 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1 4816864 LWDMKOLRWFDCCU-RBUKOAKNSA-N 396.878 4.418 0 40 GIAB COc1ccccc1[C@H](OC(=O)c1cccs1)C(=O)NCCc1ccccc1 4901392 HAMMKFPHCOADRP-FQEVSTJZSA-N 395.480 4.014 0 40 GIAB O=c1c2c(nc3n1CCS3)c1cc(F)ccc1n2Cc1ccc(Cl)cc1 5451771 AHZBPDIJFOHKDK-UHFFFAOYSA-N 385.851 4.298 0 40 GIAB COc1ccc(C(=O)CCCCC(=O)c2ccc(OC)c(OC)c2)cc1OC 5514171 JIJITAAGEBVRIP-UHFFFAOYSA-N 386.444 4.347 0 40 GIAB C[C@@H](Nc1ccc(N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 5827487 SBMACMRXQXFPPT-CYBMUJFWSA-N 394.302 4.269 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(F)cc1 6325038 AQUGGMSPJBMMKW-SRZZPIQSSA-N 388.240 4.133 0 40 GIAB Cc1cc(O)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6425132 FLQQQNFSBCXGSH-BBITVKMKSA-N 381.431 4.097 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)NC2CCC(C)CC2)s1 6784820 PMBJRHVQYKNOOY-UHFFFAOYSA-N 392.550 4.077 0 40 GIAB COc1ccc(C(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)c(F)c1 7648939 XKICPZDQOYDBTJ-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB O=C(Nc1cc(Cl)ccc1C(=O)Nc1nccs1)c1ccc(F)cc1 7655125 VHXNHVPJBGCLQB-UHFFFAOYSA-N 375.812 4.440 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2nc3ccccc3s2)o1 7753612 NDLHPIPLZIVLGN-UHFFFAOYSA-N 378.409 4.215 0 40 GIAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccccc3Cl)n2)cc1 7866362 TVERYUSSBDHLSS-LLVKDONJSA-N 388.880 4.253 0 40 GIAB CCOc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1OCC 8053334 LGQYPRFNPBYZRR-OAHLLOKOSA-N 375.490 4.014 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@H](C)Sc2ccc(Cl)cc2)CC1 8199357 ZQVMLEJRBRSJKV-HNNXBMFYSA-N 390.936 4.178 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(C)Cc1ccc2c(c1)OCCO2 8225933 UVJIAVYKPFYQSG-LBPRGKRZSA-N 395.286 4.224 0 40 GIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccccc1SC(F)F 8744674 NFTSRHLWJKSFSQ-UHFFFAOYSA-N 395.818 4.003 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 9062811 JDMUWRDRLNNOFD-GOSISDBHSA-N 393.531 4.066 0 40 GIAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)cc1 10213830 PFIBBOMZMPRQOC-NRFANRHFSA-N 377.488 4.051 0 40 GIAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@H](c2nc3ccccc3cc2N)C1 12088074 WPNPZRGQMRUCBS-INIZCTEOSA-N 378.476 4.257 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)ccc21 12596846 VXFPBNDFZJWFCW-LLVKDONJSA-N 392.286 4.342 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1 12976422 JQMDHLRYHNIMMW-ZNKOEICNSA-N 380.532 4.449 0 40 GIAB CCOc1ccc2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c2c1 13068599 HRGSNVJSCWGORV-KRWDZBQOSA-N 381.501 4.248 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CCN1CCOCC1 13730499 JQDSRGGCWJALMG-HNNXBMFYSA-N 386.323 4.102 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3ccc4[nH]ccc4c3)cs2)cc1OC 13731351 WSXFAWCSKQWQTO-UHFFFAOYSA-N 393.468 4.490 0 40 GIAB Cc1cccc(Cc2c(C)nc3nc(SCc4ccccc4)nn3c2O)c1 18029779 IMDCBGHNINZXHF-UHFFFAOYSA-N 376.485 4.330 0 40 GIAB CNc1cc(C2CCN(C(=O)CC(C)(C)C)CC2)nc(-c2cnc(C)s2)n1 19287371 MAADSTUXGBMADH-UHFFFAOYSA-N 387.553 4.092 0 40 GIAB Clc1ccc(-n2cc(CN(Cc3ccccn3)C[C@@H]3CCCO3)cn2)cc1 19662910 IQPGAMMPEVVWBA-NRFANRHFSA-N 382.895 4.102 0 40 GIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCCCOC(C)C 21779588 AMYOVWONJBGYLY-UHFFFAOYSA-N 393.487 4.093 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1c(Cl)cccc1Cl)cn2C 22237211 RFGRGZBQBFJGGL-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB O=C(Nc1ccncc1)C1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)CC1 24702128 RWGYKCYTBDLGQE-UHFFFAOYSA-N 396.249 4.018 0 40 GIAB O=C(Nc1cccc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1)c1ccco1 24830078 PRKFCUOZWNIIOW-UHFFFAOYSA-N 394.452 4.261 0 40 GIAB CCOc1ccc2nc(NC(=O)c3ccc(-c4nc(C)no4)cc3)sc2c1 29873251 JGLTUNZZGCTREF-UHFFFAOYSA-N 380.429 4.306 0 40 GIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(C)C)cc3)nn1C)C2 32124499 VQBDGQCZEFRHLR-UHFFFAOYSA-N 391.471 4.384 0 40 GIAB biogenic O=C(CSc1nc(-c2cc(Cl)ccc2Cl)n[nH]1)NCc1ccccc1 32957647 AOWICPRLENDVMI-UHFFFAOYSA-N 393.299 4.187 0 40 GIAB COc1ccc(CN2[C@H](c3cccc(C)c3)Nc3ccccc3S2(=O)=O)cc1 32986932 JKVABDLODKPKTQ-JOCHJYFZSA-N 394.496 4.319 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1-c1nc(-c2ccccc2)no1 33252375 IMMLGEMHGDGBQT-UHFFFAOYSA-N 399.406 4.427 0 40 GIAB COc1ccc(CCC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1 40023347 SYLIELCOQBNGFK-YRNVUSSQSA-N 393.483 4.309 0 40 GIAB O=C(NCc1ccco1)c1ccc(COc2cccc(Br)c2)o1 40140055 XGKARKGMIXBKHZ-UHFFFAOYSA-N 376.206 4.144 0 40 GIAB C[C@@H](C(=O)Nc1cccc2ncccc12)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154735 VFMJOSVFKFZTPH-BTYIYWSLSA-N 395.890 4.289 0 40 GIAB O=c1cc(-c2ccncc2)nc2n(Cc3ccc(Cl)cc3)c3ccccc3n12 40484713 XSMQPUAJAQLHEW-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 42349524 NEGNHCMPGZWEID-ZDUSSCGKSA-N 383.473 4.025 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2I)c(C)c1 42354214 KAZSMTIJFBPCQQ-CYBMUJFWSA-N 379.241 4.399 0 40 GIAB O=C(/C=C/c1cccs1)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43989963 LVRPKCOZAGBEBU-BQYQJAHWSA-N 394.496 4.176 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(COCc2ccco2)c1 47602459 GOROLENQAAUWEA-UHFFFAOYSA-N 380.400 4.047 0 40 GIAB Cc1nccn1-c1cc(CNC(=O)CCc2cccc(Cl)c2Cl)ccn1 48238912 PTTHNRTWMHLNAM-UHFFFAOYSA-N 389.286 4.132 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)Nc2ccccc2-n2nc(C)cc2C)c1 48354461 TTZPDTAKRWVDST-MRXNPFEDSA-N 394.475 4.389 0 40 GIAB CC(=O)Nc1cccc2c1CCN(Cc1csc(Nc3ccccc3)n1)C2 54392766 ARSXJPWFZNOLQJ-UHFFFAOYSA-N 378.501 4.403 0 40 GIAB C[C@@H](NC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)c1ccccc1 57486646 ZNVFXEOJPLPCHE-OAHLLOKOSA-N 390.418 4.222 0 40 GIAB CCOc1ccccc1[C@H](CC(C)C)NC(=O)CN(C)C(=O)OC(C)(C)C 72307271 JMVOTDATXDBYIL-KRWDZBQOSA-N 378.513 4.156 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2cccc(Cc3ccccc3)n2)C1 72349843 YPBYYXBWHYLFJA-SFHVURJKSA-N 377.513 4.457 0 40 GIAB CN(CC(=O)NCc1cccs1)c1nc2c(C(F)(F)F)cccc2s1 77196809 ZZJKXSXQQFXFGG-UHFFFAOYSA-N 385.436 4.129 0 40 GIAB C[C@@H]1CC[C@H]2[C@H](CCCN2C(=O)CCNC(=O)c2ccc3ccccc3c2)C1 95373478 ZNGPVDXZPJVOJZ-ZNLUXHQJSA-N 378.516 4.387 0 40 GIAB O=C(OCc1csc(-c2ccco2)n1)c1ccc(Br)c(O)c1 95432687 XJJXAORSEBJWOT-UHFFFAOYSA-N 380.219 4.228 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 95482447 NVEQFVDHZSQTSE-QGZVFWFLSA-N 383.423 4.000 0 40 GIAB C[C@H]1CN(C(=O)c2ccc3ccc(N(C)c4ccc(F)cc4)n3c2)C[C@@H](C)O1 96091367 QNURYWLWSHZCQU-IYBDPMFKSA-N 381.451 4.096 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3nn(-c4ccccc4)cc3C)c2C2CC2)cc1 106715603 SVLZRFAWGQOWDZ-UHFFFAOYSA-N 398.470 4.200 0 40 GIAB CC1(C)[C@H](NCc2cccc(NC(=O)[C@H]3CCCO3)c2)C[C@@H]1c1ccccc1 108390251 NQTRESXYLUTSBX-YPAWHYETSA-N 378.516 4.476 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 118916026 RIGYQZYGTOVKFZ-BOBLHAAGSA-N 384.564 4.178 0 40 GIAB COC(=O)c1ccccc1C(=O)N1CCS[C@H](c2cc(F)ccc2F)CC1 219318915 ZZFSBBJZERZFDO-SFHVURJKSA-N 391.439 4.072 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529362 YWMYIXKFCDFJSQ-SFHVURJKSA-N 388.533 4.104 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 222481603 JUEDBUNZHNEDDZ-IBGZPJMESA-N 380.532 4.214 0 40 GIAB COC(=O)c1cn(C(=O)C2CCN(Cc3cccc(C)c3)CC2)c2ccccc12 222624804 DIQLBPGOJWSHCM-UHFFFAOYSA-N 390.483 4.289 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222656585 HHXMUTCIDMIIPY-LJQANCHMSA-N 380.532 4.260 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223120443 LFBNUYQLQXNIRX-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1 223755584 YEXDAJDECYSEQZ-NHCUHLMSSA-N 392.528 4.223 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223769615 ORRGTUQFCNFAPE-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)c(C)c1 223904576 LHXISOKSBAEKHB-GOSISDBHSA-N 395.908 4.173 0 40 GIAB CCC1(CC)C[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)c2ccccc2O1 224079802 WYHNOKIUHPZKOA-NRFANRHFSA-N 394.515 4.336 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225123696 HSMJHVSRCREWRC-SFTDATJTSA-N 394.559 4.486 0 40 GIAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225508144 XBQOGEUVLKFKQF-HXUWFJFHSA-N 396.531 4.096 0 40 GIAB CCc1ccccc1NC(=O)CCNC(=O)c1ccc2nc(Cl)sc2c1 225979136 MFHJLMPXOOGPQG-UHFFFAOYSA-N 387.892 4.271 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2)c1 226355021 PXDRCNPJAFCDPH-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB CC(C)C(=O)N1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 257221743 DQIMCNWEJCCMPL-ZWOKBUDYSA-N 396.453 4.452 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)c(Cl)c1Cl 408619082 LULYYBPTJDPSCM-LBPRGKRZSA-N 388.316 4.302 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 408706336 CIJVCEIHBGPVOD-LJQANCHMSA-N 380.532 4.096 0 40 GIAB O=C(NCCC1CCCCC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408708989 NYDWORRKHNKGNK-UHFFFAOYSA-N 376.806 4.384 0 40 GIAB CCC(C)(C)OCc1cccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[S@]3=O)c1C 529009424 OCXKICNWWDONPD-UHMYUZELSA-N 392.565 4.218 0 40 GIAB O=C(NCc1cccc(OCC(F)(F)F)c1)c1cnnc(-c2ccccc2)c1 558483737 DANMRZZMWUFZNM-UHFFFAOYSA-N 387.361 4.015 0 40 GIAB O=c1oc2ccccc2cc1C1=C[C@@H]2N=C(Cc3ccc(F)cc3)SC2=N1 601014198 BHDTYCVBTCOKBL-KRWDZBQOSA-N 376.412 4.442 0 40 GIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NC3CC3)ccc21 643575702 MISQUFYNFSAIAD-UHFFFAOYSA-N 385.552 4.106 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CNc1ccc(Cl)c(NC(C)=O)c1 657330609 VYBZBYQMURITMZ-IFXJQAMLSA-N 376.888 4.095 0 40 GIAB CC(C)COc1ccc([C@H](C)NC(=O)Nc2cn(Cc3ccccc3)nn2)cc1 669996637 FBGOJBKLIVGRLV-KRWDZBQOSA-N 393.491 4.244 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1cc(-c2ccco2)on1 675008292 PATJIZIKFOKLHK-ZDUSSCGKSA-N 386.454 4.188 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC[C@]2(c3ccccc3)[C@@H](C1)C2(F)F 685938944 ZSNSVWOJEYAMTR-IRLDBZIGSA-N 395.453 4.329 0 40 GIAB CN(C)c1ccc(-c2nn3c(CSCc4ccccc4)nnc3s2)cc1 1501039975 RBZXIWGDSCXDPK-UHFFFAOYSA-N 381.530 4.352 0 40 GIAB CCN1CCc2ccccc2NC2(CCN(Cc3ccccc3F)CC2)CC1=O 2037985582 OPIOXICSRVOZDL-UHFFFAOYSA-N 395.522 4.067 0 40 GIAB Cc1cccc(CN2CCC[C@]3(CCCN(C(=O)c4sccc4F)C3)C2)n1 2056224150 FGNXLPLPHSPKCQ-NRFANRHFSA-N 387.524 4.109 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)CC 817999 PGPTVORTDLDLSF-WJDWOHSUSA-N 399.830 4.399 0 40 GIAB O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccc(O)cc2)[C@@H]1c1ccccc1 897638 JRSMJBYYPOHFGI-FDRBHKFBSA-N 388.419 4.196 0 40 GIAB O=C(CSc1ncccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1079303 VTOWNQZWRACJRP-UHFFFAOYSA-N 381.301 4.245 0 40 GIAB COc1ccc(N[C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 1248969 PZUDUYKROFMHFO-OAHLLOKOSA-N 398.768 4.111 0 40 GIAB O=C(Nc1ccc(F)cc1F)Nc1cccn(Cc2ccccc2Cl)c1=O 1354088 NHZITFMKNLKDGW-UHFFFAOYSA-N 389.789 4.472 0 40 GIAB CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1 1364333 NRADWCGVGGDBMR-UHFFFAOYSA-N 382.489 4.020 0 40 GIAB COc1cc(-c2cc(-c3ccc(C)cc3)nc(C)c2C(N)=O)cc(OC)c1OC 1390461 SUKQAWSTIRPCSN-UHFFFAOYSA-N 392.455 4.157 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 2399986 YCWUOLGXBUJOAX-ZDUSSCGKSA-N 390.443 4.120 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(C)cc3)N2C1=O 2487225 MOPUBABFXKNSHI-SJLPKXTDSA-N 386.517 4.233 0 40 GIAB Cc1cc(C)cc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 2662619 DIWOKOXXCQHFQE-UHFFFAOYSA-N 383.451 4.314 0 40 GIAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccco1 4072572 HTETUNGYLVCKGA-UHFFFAOYSA-N 396.209 4.260 0 40 GIAB COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 4073725 YEQVRBJRNFLOQJ-PABCKOPISA-N 388.504 4.470 0 40 GIAB biogenic COc1cc(NC(=O)[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c(OC)cc1Cl 4504988 ITEUZZNHLOTABL-KRWDZBQOSA-N 395.242 4.142 0 40 GIAB Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCc2ccccc2)cc1 5032019 RZPPZEDHHUSBEX-MOHJPFBDSA-N 398.506 4.433 0 40 GIAB CCCCN(CCCC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 5328409 GVTRJLOTMIDJSS-XMSQKQJNSA-N 379.548 4.466 0 40 GIAB O=C(COc1ccccc1F)Nc1nnc(SCc2ccccc2F)s1 5615236 LZQRIANDAMJAOI-UHFFFAOYSA-N 393.440 4.126 0 40 GIAB CSc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1 5918522 FAJUABOJRSCJKG-UHFFFAOYSA-N 382.441 4.165 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccccc2)cc1 6679255 FTXOXDNKTQEHJO-IFXJQAMLSA-N 379.485 4.353 0 40 GIAB COC(=O)c1sccc1NC(=O)CCCOc1ccc(Br)cc1 6947239 KAHGAYRCDBPQRC-UHFFFAOYSA-N 398.278 4.095 0 40 GIAB O=C(OCc1cccc(F)c1)c1cccc(C(=O)OCc2cccc(F)c2)n1 7034661 WYIOZYAIKSTKOX-UHFFFAOYSA-N 383.350 4.074 0 40 GIAB CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 7191847 SKXQWULUZXDDDP-UHFFFAOYSA-N 376.456 4.037 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccnc1Sc1ccccc1)Cc1ccccc1 7990904 VGDCCKCXHKWXEV-LJQANCHMSA-N 391.540 4.136 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NC[C@@H](c1cccs1)N1CCCC1 8025783 IRRUNVBRNPYYES-NRFANRHFSA-N 393.556 4.409 0 40 GIAB CCCN(CC(=O)Nc1ccc(C)c(C)c1)Cc1nnc(-c2cccs2)o1 8243978 XWDQVSHYQNXFEU-UHFFFAOYSA-N 384.505 4.266 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(C(C)C)cc1 8262373 KJRDIKRIJPDFGK-UNMCSNQZSA-N 384.545 4.115 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1C 8328064 BOPYQWUAHMXEQH-UHFFFAOYSA-N 391.475 4.071 0 40 GIAB Cc1nc2scc(-c3cccc(NC(=O)NC4CCCCC4)c3)n2c(=O)c1C 11773675 JMIYJUYFXDXWLW-UHFFFAOYSA-N 396.516 4.494 0 40 GIAB COc1cc(C(=O)N2[C@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)cc(OC)c1OC 12180953 LBNULVKGQGJNOZ-QNBRMCRTSA-N 399.462 4.402 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1SCc1ccsc1 12569305 IPUZGTWUEZZOHH-UHFFFAOYSA-N 381.482 4.462 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)Nc2ccc(SCc3cccnc3)cc2)c1 12649403 NUXGGSQSAWDXPA-UHFFFAOYSA-N 398.509 4.377 0 40 GIAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(Br)c1 12814288 CNJHWPNARQWWFX-UHFFFAOYSA-N 395.307 4.070 0 40 GIAB CCCCNc1nnc(SCC(=O)N[C@H](C)c2ccc(CC)cc2)s1 12848279 RFRBCVNVJPBLID-CYBMUJFWSA-N 378.567 4.282 0 40 GIAB CCC(=O)c1ccc(OCC(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)cc1 12888695 PYIJFOWTTMYUKH-HXUWFJFHSA-N 397.471 4.039 0 40 GIAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N[C@@H]3CCOc4ccccc43)c2C)no1 12901639 XDJYGJKCRDXUCL-CSHXORCISA-N 377.444 4.044 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CCCN(c4ncccn4)C3)n2)c1 12919294 HCRTZMBEKUIDIE-INIZCTEOSA-N 393.516 4.072 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)N1CC=C(c2c[nH]c3ccccc23)CC1 13004819 HIYIWDNSHNGWHH-INIZCTEOSA-N 375.472 4.293 0 40 GIAB Fc1ccc(F)c(-c2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c1 13723330 TWDDMGFINAKRAP-UHFFFAOYSA-N 381.367 4.453 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NCc1ccco1 13945768 MDDALBDFXJJUHI-HSZRJFAPSA-N 399.450 4.013 0 40 GIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc(C)c1Cl 13995770 YUUSQPBKKNAJIZ-UHFFFAOYSA-N 386.879 4.210 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 14737855 NVMUCTCXMFGBIX-LSDHHAIUSA-N 376.294 4.354 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NCc4ccc(CN(C)C)cc4)cc3c2C1 15140534 AQNWSKIYNIHNHF-INIZCTEOSA-N 375.516 4.284 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@H]2CCCO2)cc1C 15525271 LPNVUVSQBAXNRS-HXUWFJFHSA-N 375.472 4.065 0 40 GIAB COc1ccc(OCCCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 15614265 ZMCGTVAUCXNHNV-UHFFFAOYSA-N 396.531 4.157 0 40 GIAB Cc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C)c(C)o1 17136088 AQRUAHQVXVUGJR-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1Br 17574107 LQQSIJQAIFDZHM-UHFFFAOYSA-N 389.253 4.036 0 40 GIAB CC(C)C[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 18038196 BIBIMNXLUWFCTR-QRVBRYPASA-N 384.863 4.065 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)on1 19122124 CRUVCEZHHHIGGZ-INIZCTEOSA-N 396.878 4.422 0 40 GIAB COc1cccc(CN2CCC[C@@H]2c2nnc(-c3ccc(C)s3)o2)c1OC 19217747 VWCHDQGANANCKL-OAHLLOKOSA-N 385.489 4.461 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)o1 19297681 GHFPJHIFHSNRRT-GOSISDBHSA-N 395.484 4.201 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)CC(C)C)C1 19446303 FTLMFDCLQBXSSX-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB COc1cccc([C@@H](NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)c2ccccc2)c1 19556907 RFJKVONVOHQSOL-MWTRTKDXSA-N 391.515 4.359 0 40 GIAB Cc1ccn2c(CN3CCC[C@@H]3c3ccc(-c4cnn(C)c4)cn3)c(C)nc2c1 19688920 ZVZDIPNKUHQWBV-OAQYLSRUSA-N 386.503 4.084 0 40 GIAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2C[C@@H](C)O[C@H](C)C2)cc1 19922293 SDQQOTHGDARHHY-ZIAGYGMSSA-N 388.533 4.235 0 40 GIAB O=C1C[C@@H](c2cc(F)cc(F)c2)Cc2nc(N3CCc4ccccc43)ncc21 20102059 GSONKVCJTBVUNJ-HNNXBMFYSA-N 377.394 4.362 0 40 GIAB CC[C@@H](NC(=O)COc1ccc(Br)c(C)c1)c1ccc(OC)cc1 20111675 KYLLYWFPCYMJHF-GOSISDBHSA-N 392.293 4.412 0 40 GIAB COCCNc1ncnc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3 20291492 DOPMWPNUXRXNLO-UHFFFAOYSA-N 397.548 4.167 0 40 GIAB FC(F)(F)c1cnc(N2CCN(c3cccc(Cl)n3)CC2)c(Cl)c1 20405554 CKKPCLXESWBLEO-UHFFFAOYSA-N 377.197 4.129 0 40 GIAB CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)nn12 20609713 VFCWVKRLKDNZDY-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB CC(=O)Nc1ccccc1OS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 20821694 NKWVFHGGWGLALD-UHFFFAOYSA-N 388.272 4.336 0 40 GIAB CCCOc1ccc(OCC(=O)Nc2cc3c(cc2OCC)C[C@@H](C)O3)cc1 22134527 GUECSFCEUDCYSM-OAHLLOKOSA-N 385.460 4.215 0 40 GIAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2ccccc2)o1 22357345 DCYJYMWUCYWUSL-UHFFFAOYSA-N 393.921 4.126 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Cc2nc(-c3ccccc3Cl)no2)cc1C 23125811 ZHRMKRYXALDBHP-UHFFFAOYSA-N 376.865 4.289 0 40 GIAB C[C@@H]1Oc2c(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cccc2[C@@H]1C 23990272 JFZMUERXJQQGAO-KGLIPLIRSA-N 390.936 4.244 0 40 GIAB Cc1ccc(CNC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1F 24841290 HRUNOKNGTWJFOA-UHFFFAOYSA-N 379.435 4.067 0 40 GIAB CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1Cc1ccco1 29804210 IFLFBZXXAWNTPA-UHFFFAOYSA-N 388.537 4.142 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 30943489 PYLHRUMKXGJDGR-KRWDZBQOSA-N 385.895 4.149 0 40 GIAB CNC(=O)Nc1ccc(NC(=O)c2cccc(OCc3cccs3)c2)cc1 32914430 FLNKNSCJJMZKHB-UHFFFAOYSA-N 381.457 4.331 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)c1 35291875 ZXRNHXGXXZXSCE-UHFFFAOYSA-N 376.460 4.485 0 40 GIAB Cc1nnc(NC(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)s1 35598360 WBNJVPQQDVQRFL-UHFFFAOYSA-N 376.441 4.226 0 40 GIAB COc1ccc(CCC(=O)N2CCc3nc(-c4cccc(F)c4)sc3C2)cc1 36752098 IWKLLQFRUCRDCC-UHFFFAOYSA-N 396.487 4.475 0 40 GIAB O=C(CCS(=O)(=O)Cc1csc(C2CCCCC2)n1)Nc1ccccc1 40106429 GTXFCYFNHJRPCV-UHFFFAOYSA-N 392.546 4.134 0 40 GIAB Cc1noc(-c2ccccc2NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n1 40119452 FGFMZKUEOVHOTE-UHFFFAOYSA-N 385.489 4.388 0 40 GIAB COc1ccc(NC(=O)Cn2ccc3c(Br)cccc32)cc1OC 40267354 RWHLHZWGUMGAOX-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)N1CC=C(c2ccc(O)cc2)CC1 43362913 WIHBJWBVWVCLMI-UHFFFAOYSA-N 392.484 4.156 0 40 GIAB Cc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)CC1 46455254 SOVRQAMNBIUVPC-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1ccc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1C 67259323 BRENUCYRFLUCNS-GOSISDBHSA-N 380.513 4.485 0 40 GIAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccn2)cc1 68322397 BOGATZYYLLKFJC-VGSWGCGISA-N 387.483 4.028 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)[C@@H]1C[C@@H]1c1ccccc1Cl 70830958 RVPGRAHAHGSJDQ-CPUCHLNUSA-N 383.797 4.312 0 40 GIAB Fc1cc(F)cc(NC(=S)Nc2ccc(I)cc2)c1 71761052 VKAYDULTOYDFQE-UHFFFAOYSA-N 390.196 4.378 0 40 GIAB CC(C)(C)OC(=O)NC[C@H](C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1 84240499 FAXZHQJAWMHTNR-LEWJYISDSA-N 394.515 4.489 0 40 GIAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@@H]2C(=O)Nc2nc3ccccc3s2)C1(C)C 84670951 VOKZOBFYXPNJPL-QGPMSJSTSA-N 397.544 4.464 0 40 GIAB C[C@H](C(=O)Nc1ccc2c(c1)ncn2C)c1ccc(C[C@@H]2CCCC2=O)cc1 95478171 FDIRUUNEIZHDEJ-YJBOKZPZSA-N 375.472 4.227 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NC2CC2)c2ccccc2O3)o1 96053425 KDHAMUXLAJCJEK-GOSISDBHSA-N 394.515 4.158 0 40 GIAB CSCC[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1 96231510 XRENCFOVQWFZIX-IBGZPJMESA-N 395.528 4.041 0 40 GIAB C[C@H](CC(=O)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 100166810 HLUZQYMCHWQOSW-CDHQVMDDSA-N 392.478 4.459 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 165721000 NCMOOJNJVJOOQH-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3ccccn3)N21 222711006 RJUSZUDLJUIPMG-IOMROCGXSA-N 389.528 4.306 0 40 GIAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1Cl 222944421 RTHNFBFKWPTIPH-UHFFFAOYSA-N 393.299 4.301 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCC2)c1C 223004534 AWXKHRQBDYWURA-SFTDATJTSA-N 398.576 4.234 0 40 GIAB CCCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 223420887 BXONGYVKFDMTLW-UHFFFAOYSA-N 390.505 4.183 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224788693 LVSNBHGJMOZLHZ-QFIPXVFZSA-N 378.516 4.095 0 40 GIAB CCC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224901254 GTRDLLNTLRBKSC-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccccc2F)cc1OC 225611902 PPOPHYJWDLALPU-UHFFFAOYSA-N 394.537 4.453 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225669549 QSCVEIHEVOATCW-HNNXBMFYSA-N 399.472 4.018 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2cccc(OC)c2)cc1Cl 225834795 HGSUPYCETAUHFE-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C(=O)OC 225857776 LMTHKAKBVXXHPC-NRFANRHFSA-N 377.481 4.186 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(C(=O)O)o3)ccc2C)cc1 226355719 WTHRKMMKZKHKMA-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CN1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccnc(Cc2ccccc2)c1 257243843 IIULCTPDGDLRLY-ONTNHIFESA-N 389.543 4.150 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2ccc(C)cc2OC)O[C@@H]2C[C@H](C)CC[C@H]21 257307824 TUHLEWPWTJIYSE-DDRMBWNKSA-N 389.536 4.181 0 40 GIAB O=C(O)[C@H](Cc1cccs1)NCOCC1c2ccccc2-c2ccccc21 390823119 SWEJUURMMYYCEP-NRFANRHFSA-N 379.481 4.120 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCCC1 408593810 NNRIORSARQVSSM-UHFFFAOYSA-N 394.496 4.185 0 40 GIAB CCS(=O)(=O)c1ccc([C@H](C)NC(=O)C2(c3cc(C)cc(C)c3)CC2)cc1 501899448 OONUJOFSURUIFP-KRWDZBQOSA-N 385.529 4.006 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC[C@H](Oc2ccncc2Cl)C1 575612569 LIBRDJXTCNNPFN-HNNXBMFYSA-N 383.835 4.074 0 40 GIAB Cc1cnc(Nc2cccc(C3CCN(Cc4cn(C)nc4C)CC3)n2)s1 585262624 JWOCJDLNWZLMPR-UHFFFAOYSA-N 382.537 4.012 0 40 GIAB Cc1nn(C(C)(C)C)c(C)c1C(=O)NC[C@H](c1ccccc1)N1CCC(C)CC1 617401556 GCUDPNBPLPPMTQ-OAQYLSRUSA-N 396.579 4.458 0 40 GIAB CS(=O)(=O)Cc1c(C(=O)N[C@@H]2CCCCC23CCCC3)oc2ccccc12 643311926 GEUAIVYPHSLUCW-GOSISDBHSA-N 389.517 4.210 0 40 GIAB COc1ccc(C(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)cc1F 670319252 PVXZMGBOFKFTEJ-CQSZACIVSA-N 377.462 4.088 0 40 GIAB CC(=O)N[C@@H]1[C@@H]2CCCN(c3nc4cc(Cl)cc(Cl)c4o3)[C@@H]2C1(C)C 1615058057 BWIOYKOVGGDQLW-XZJROXQQSA-N 382.291 4.264 0 40 GIAB CO[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 2037916141 RAQJNXREOCHUOL-FQEVSTJZSA-N 393.405 4.406 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 1093814 YVVJGXSIZUDFMH-IUODEOHRSA-N 395.912 4.089 0 40 GIAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@]1(COC(=O)C1)O2 4083921 MFCIMOFKLLMGJA-GVLIRJLHSA-N 392.536 4.225 0 40 GIAB biogenic C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 4125030 UEMLGOPOELWBOG-ZOWXZIJZSA-N 382.386 4.151 0 40 GIAB CCCc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1-n1cccc1 4518546 JWWSCNAZHUMFNU-UHFFFAOYSA-N 389.912 4.036 0 40 GIAB O=C(c1ccccc1)c1oc2ccccc2c1NC(=O)[C@@H]1COc2ccccc2O1 2704826 XUIHKPTXLFBSGZ-FQEVSTJZSA-N 399.402 4.442 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1 6084019 QXSKTEUMNPNSBH-ZEQRLZLVSA-N 398.506 4.222 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 6241914 MLACCWMAUODDJB-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2)c1 6263893 QATFVKCVBBUYFP-UHFFFAOYSA-N 375.881 4.205 0 40 GIAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccccc1 6348774 UQNHFSRUBZNIPV-UHFFFAOYSA-N 398.528 4.120 0 40 GIAB COc1cc(C(=O)Nc2ccc(Br)cc2F)ccc1OC(F)F 6377184 HMJGSRTXGAQKGF-UHFFFAOYSA-N 390.155 4.451 0 40 GIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1 6681395 WDFQOFDTPSSESE-CQSZACIVSA-N 398.509 4.140 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 102669078 QVAUKCUMVMASPE-BFUOFWGJSA-N 378.457 4.413 0 40 GIAB O=C(O)/C(=C/c1ccc(F)cc1)Sc1nnc(-c2ccc(Cl)cc2)[nH]1 7603293 DRLIUEXXZXCZAY-ZROIWOOFSA-N 375.812 4.482 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1cccc(CN2CCCC2=O)c1 8029030 RYWKJLHMDBAEIN-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 8082756 VGZVNOGLDCJZGI-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB Cc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)cc1 102898427 HFBMUNLKXRJFSV-PGRDOPGGSA-N 388.448 4.138 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 687653 GIKXVWOIENAGHU-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCN(CC)CCn1c(NCc2ccc(OC)c(OC)c2)nc2ccccc21 809685 GOMWPUGRZWXOAW-UHFFFAOYSA-N 382.508 4.007 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)n1 9857546 HBVXVLSQNUDVAT-GFCCVEGCSA-N 397.500 4.107 0 40 GIAB CC(=O)Nc1ccc(CNCc2ccc(CN3C[C@H](C)C[C@@H](C)C3)cc2)cc1 47721625 VIVBXINZMNMIBM-RTBURBONSA-N 379.548 4.413 0 40 GIAB O=C(CNC(=O)Nc1ccccc1)Nc1cc(Cl)ccc1N1CCCCC1 12543319 UZHXYEXPPKHNIQ-UHFFFAOYSA-N 386.883 4.091 0 40 GIAB CCCC(=O)N1CCC[C@H](C(=O)N[C@H](CC)c2ccc(Br)cc2)C1 54798776 HQJDFHNTICOFAU-DOTOQJQBSA-N 395.341 4.055 0 40 GIAB COc1ccc(-n2ccc(C(=O)Nc3cc(Cl)c(N)c(Cl)c3)n2)cc1 55128620 JDNVVNISZOJRJS-UHFFFAOYSA-N 377.231 4.022 0 40 GIAB Cc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)cc1F 57528122 FZQUCISLNIYNHQ-UHFFFAOYSA-N 399.853 4.267 0 40 GIAB COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)ccc1OC(C)C 3281946 LIOJXXDYLOZNEB-UHFFFAOYSA-N 385.460 4.203 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC(=O)N(C2CCCC2)C1 25963948 GBBDZSFUTFFUIX-OAQYLSRUSA-N 390.527 4.116 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1 57744079 JVHXHIJCBLWNHV-UHFFFAOYSA-N 380.425 4.308 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 29710071 MOCRDGTWEQNNKC-OAHLLOKOSA-N 394.562 4.495 0 40 GIAB O=C(/C=C/c1ccccc1)OCc1nc(-c2ccc(Br)cc2)no1 44836487 MKCYGVWZTNADBW-IZZDOVSWSA-N 385.217 4.256 0 40 GIAB C[C@@H]1c2ccsc2CCN1S(=O)(=O)Cc1cccc(C(F)(F)F)c1 58228244 VVOHTCPKYMJYIG-LLVKDONJSA-N 375.437 4.216 0 40 GIAB CCc1ccc(O[C@@H](C)C(=O)Nc2nonc2-c2ccc(OC)c(C)c2)cc1 27793802 PSWXZJGPAUOMPF-AWEZNQCLSA-N 381.432 4.022 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)s1 58378107 RAPGIPGNNDEGHX-IFXJQAMLSA-N 380.469 4.209 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccnc3ccccc13)CC(O)=N2 36353179 BQWXMWNFAWQFHF-CQSZACIVSA-N 390.834 4.296 0 40 GIAB O=C1O[C@H](C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)Cc2ccccc21 36395789 WXWIQOCPGISDTM-XZOQPEGZSA-N 397.430 4.420 0 40 GIAB CCCNC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 2387586 OLFWJKHCQCEDFE-UHFFFAOYSA-N 393.878 4.008 0 40 GIAB O=C(NCc1cccnc1N1CCCCC1)c1ccc(Nc2ccncc2)cc1 72289380 IQJHVHIRBQZLBO-UHFFFAOYSA-N 387.487 4.141 0 40 GIAB CCN1CC[C@H](CNC(=O)c2oc3ccccc3c2COc2ccccc2)C1 58926244 JMFFHKKZDFIHMR-QGZVFWFLSA-N 378.472 4.083 0 40 GIAB O=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)Nc1nccs1 11255586 BEKJXJLSTDGGQP-UHFFFAOYSA-N 392.937 4.224 0 40 GIAB Cc1cc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)c2c(C)noc2n1 48343876 NXWWWHJORQNOLH-UHFFFAOYSA-N 375.350 4.451 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccco1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 59363421 VSVDIIIRQWCMOU-HRAATJIYSA-N 394.858 4.192 0 40 GIAB O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12811006 VNOXKUSBZVBMFV-UHFFFAOYSA-N 399.332 4.398 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3F)s2)c1 3439743 DUOYNKOAKRAJCE-UHFFFAOYSA-N 390.465 4.160 0 40 GIAB C=C/C(=C\C=C\C)S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccccc1 3765160 KKQRYJRSDQSIKK-AQDVDUAGSA-N 396.512 4.416 0 40 GIAB Cc1cc(N2CCN(c3nc(Cl)nc4ccccc34)CC2)c2ccccc2n1 18265190 MDRKHHVIWWNMPI-UHFFFAOYSA-N 389.890 4.466 0 40 GIAB COc1ccc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1 27921850 CMMLXNGWZXARPT-UHFFFAOYSA-N 398.438 4.349 0 40 GIAB Cc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2cccnc2)cc1 6040091 DLQUISUIUPEVTR-HSZRJFAPSA-N 396.450 4.231 0 40 GIAB CCNC(=S)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1ccc(C)cc1 13961099 BXKAVOOZSNMUMG-OAQYLSRUSA-N 379.529 4.327 0 40 GIAB COc1cccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)c1 409108614 XFDJDAHFVRUBCT-OHNRDTAOSA-N 398.425 4.220 0 40 GIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCc1ccncc1 71283081 ACFLVORJKNITIX-MRXNPFEDSA-N 379.287 4.217 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccn2)C12CCCC2 71283284 UCPWPZLYWYCHDR-FQEVSTJZSA-N 377.488 4.229 0 40 GIAB C[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2S1 14248153 OIJHULGWNXWSEQ-GFCCVEGCSA-N 397.468 4.214 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 4666390 FAPZDOAAJSPRPM-OAHLLOKOSA-N 397.471 4.201 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)c1 408573361 CPOVTZGRCVHURW-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1nn(Cn2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)n2)c(C)c1Cl 28238216 UBTWQWRJVSFWBK-UHFFFAOYSA-N 397.788 4.127 0 40 GIAB Cc1cccc(OCC(=O)Nc2cc(C)c(I)c(C)c2)c1 21596051 COQTZFBTADYOTP-UHFFFAOYSA-N 395.240 4.234 0 40 GIAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCCC)s2)n1 6810531 YBFQHHPBVIDQIN-UHFFFAOYSA-N 389.959 4.238 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(Cl)ccc2F)c1 7718651 LORCXXQDGUVWTL-SFHVURJKSA-N 392.858 4.272 0 40 GIAB CC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccccc2Br)CC1 408708258 WORCCIUHDOJLFG-UHFFFAOYSA-N 381.314 4.109 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1 409145033 PSSUZMVYZHXVHW-OAHLLOKOSA-N 386.517 4.095 0 40 GIAB O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)C1CCCCC1 27916978 MKSDRLWSUKAYGX-UHFFFAOYSA-N 380.261 4.352 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 33268604 QLHNMUSCMWOBRN-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)c1ccccc1Cl 17976186 PBIMIQRCQKEEBU-HZPDHXFCSA-N 383.831 4.239 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)Cc1csc(NC(=O)C(C)C)n1 71844240 SHCRRSADPOFQAM-MOPGFXCFSA-N 399.560 4.465 0 40 GIAB CC[C@]1(C(=O)NCCc2cccc3cccnc23)CCCN1C(=O)OC(C)(C)C 95458715 FZFXVVKEOYEBMZ-HSZRJFAPSA-N 397.519 4.073 0 40 GIAB CC(C)(C)OC(=O)NCC1(NC(=O)Nc2cccc3cnccc23)CCCC1 79108912 XKXCKDQYWYNVQU-UHFFFAOYSA-N 384.480 4.194 0 40 GIAB Cc1[nH]c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2c1C 9950152 UBGJGWTXTNLUHM-UHFFFAOYSA-N 381.520 4.040 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 408835147 MPDOFTSYRGVMAV-UHFFFAOYSA-N 381.350 4.324 0 40 GIAB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(c3ccccc3)C2=O)c1 409121234 XKDYCZAQCCYOQR-AQTBWJFISA-N 390.420 4.416 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2)cc1 408604819 FIJFCFIYMSXYRR-UHFFFAOYSA-N 398.572 4.062 0 40 GIAB CC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408671225 TVCSTADDAJMPLH-ZDUSSCGKSA-N 392.238 4.155 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 509418600 RNYYPRRDRIBDPJ-FMWKFLBASA-N 384.483 4.052 0 40 GIAB Cn1nc2c(c1NC(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)CSC2 524734777 MDRCEEZCENVNQQ-QGZVFWFLSA-N 386.908 4.240 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)NCCCO[C@H](C)c3ccccc3)n2)cc1 32907573 RTHUBILWSLQERB-GOSISDBHSA-N 393.487 4.262 0 40 GIAB O=C(c1cscn1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72384078 GYBKYBNASCDQAD-INIZCTEOSA-N 386.864 4.356 0 40 GIAB Cc1ccc(C)c(CSc2nc(Cc3nc(-c4ncccn4)no3)cs2)c1 70637177 FYKNYXDSQAULLS-UHFFFAOYSA-N 395.513 4.483 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349766 GJBCKQWIXCDOGS-QGZVFWFLSA-N 394.906 4.377 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1ccc(Cl)cc1Cl)n1c(=O)oc2ccccc21 36394463 HZKIAFOGDMANOU-MNOVXSKESA-N 379.243 4.340 0 40 GIAB Cc1ccc(CSCCNC(=O)c2ccc(Cn3ccnc3C)cc2)cc1 38837303 JWHLDOKHBNWGPG-UHFFFAOYSA-N 379.529 4.211 0 40 GIAB COc1ccc(NC(=O)c2sc(N(CC(C)C)C(C)=O)nc2C)cc1Cl 40267281 KTZLTCCDTFGFJJ-UHFFFAOYSA-N 395.912 4.375 0 40 GIAB Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)CC4CCCC4)C3)n2)nc1 72377970 WRHXMLNJADKICZ-GOSISDBHSA-N 379.508 4.210 0 40 GIAB COc1cccc(-n2c(SCc3cccnc3)nc3ccsc3c2=O)c1 71327585 VNXOOZZVICXPGM-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB CC1CCN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 225589873 ANTGCBKRFLYFCQ-UHFFFAOYSA-N 379.715 4.106 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 223033833 LLGHZBXMCHBTTI-GOSISDBHSA-N 399.878 4.481 0 40 GIAB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC 225807763 KQBYZCMOFAZYDH-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB O=C(CCc1nc(Cc2ccccc2)no1)Nc1nc2cc(Cl)ccc2s1 40132724 LKCLXIKPZAKWFK-UHFFFAOYSA-N 398.875 4.495 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 224633549 JXKXLGQYNYUFAA-LJQANCHMSA-N 398.572 4.421 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccc(CN2C[C@H](C)C[C@@H](C)C2)cc1 48310488 CPFJBOPMCDSISM-IAGOWNOFSA-N 383.536 4.018 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c(C)c1 224180020 GDVJQPCBGIMGBG-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807701 KQBYZCMOFAZYDH-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223745636 LJOGOQFVNIDJCY-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB CCCCN(C)C(=O)c1cc(-c2cn(-c3nccs3)c(C)n2)n2ccccc12 96037939 YZZRUUFLZHIDTI-UHFFFAOYSA-N 393.516 4.429 0 40 GIAB Cc1cc(Cl)ccc1Cc1cnc(NC(=O)N2CC[C@@H]3CC[C@@H](O)[C@@H]32)s1 626565312 OBJKFVBZZWSGLA-JCURWCKSSA-N 391.924 4.073 0 40 GIAB O=S(=O)(c1ccc(Cl)c(F)c1)N1CCCSC[C@H]1c1ccccc1 1663899995 ATBUYIZLIMQPJB-KRWDZBQOSA-N 385.913 4.348 0 40 GIAB Brc1cnc(I)c(OCc2ccccc2)c1 575422444 GARBVRYLQMWMPC-UHFFFAOYSA-N 390.018 4.028 0 40 GIAB CCc1c(C(=O)N2CCC(COc3ccccn3)CC2)[nH]c2ccc(F)cc12 12290650 YWJBUEGWIQWKLA-UHFFFAOYSA-N 381.451 4.196 0 40 GIAB Cc1occc1-c1nc(NCCc2ccc(F)cc2)ncc1-c1cnccn1 12739443 AFSOPMGXKQDROU-UHFFFAOYSA-N 375.407 4.296 0 40 GIAB Cc1cc(-c2csc(NC(=O)CCNC(=O)c3ccsc3)n2)c(C)s1 12870440 FAJSZFHRNOBTGO-UHFFFAOYSA-N 391.543 4.309 0 40 GIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@@H](O)C4)cc3)cc2c1 13563053 QYVUXAQGFPACHF-JOCHJYFZSA-N 391.515 4.225 0 40 GIAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(I)cn1 16430022 ATAQNARZOIMGST-UHFFFAOYSA-N 396.272 4.231 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc2c(c1)CCCC2 18212616 IALHKMBOBXFBLN-INIZCTEOSA-N 396.556 4.357 0 40 GIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)C3CCN(C)CC3)[nH]n2)cc1 19718240 CDIWHPSNDHTDQO-UHFFFAOYSA-N 388.515 4.122 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccncc2Cl)CC1 1889229273 FPKOBRFZYDNEHK-UHFFFAOYSA-N 397.862 4.321 0 40 GIAB O=C(Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1)C1=COCCO1 4275449 APZIVRBBRNSYIZ-UHFFFAOYSA-N 378.453 4.228 0 40 GIAB COc1ccc(-n2nnnc2[C@]2(Nc3ccc(C)cc3)CCCC[C@@H]2C)cc1 4543429 PMGGZIBBZPYPJA-JTSKRJEESA-N 377.492 4.497 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)cc1 5252332 JIZXEYYMKNXDLM-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1F)c1ccccc1 7650799 DBPZEKVOUJXRLM-AWEZNQCLSA-N 394.240 4.264 0 40 GIAB COc1ccc(-n2ncc(C(=O)NCCC3=CCCCC3)c2-n2cccc2)cc1 22574560 MBQZEKQOCKJXEN-UHFFFAOYSA-N 390.487 4.292 0 40 GIAB O=C(NC[C@H](c1cccs1)n1cccn1)Nc1cccc(C(F)(F)F)c1 575613919 LYMGJODFPLRKRI-CQSZACIVSA-N 380.395 4.375 0 40 GIAB CC(=O)Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl 822113 BMLJKKNHHWMGTG-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB COc1ccccc1CC(=O)Nc1ccc(Oc2ccc(C)cc2OC)nc1 40090808 RVGTUXNBOAUOOL-UHFFFAOYSA-N 378.428 4.381 0 40 GIAB Cc1csc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)n1 40073426 VFNJQTONUYLYES-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB Cc1ccc(-c2nc(CS(=O)(=O)c3ccc4ccccc4n3)co2)c(C)c1 40152108 BQDKKELJWZWANC-UHFFFAOYSA-N 378.453 4.481 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)Nc1c(C)cccc1C(=O)N1CCCC1 40104811 FSIBIMVMAWGUDB-UHFFFAOYSA-N 383.467 4.424 0 40 GIAB Cc1c(CCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(=O)oc2cc(O)ccc12 100786662 IXFFTBVAEBITSL-CMJOXMDJSA-N 383.488 4.167 0 40 GIAB biogenic COc1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1 20403982 IYEXOHYCYGYVJV-KRWDZBQOSA-N 393.270 4.245 0 40 GIAB O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCCCC3)c2c1)c1ccccc1 32100372 CXCIYXZYWYLXMN-HXUWFJFHSA-N 377.444 4.032 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2nc(C)nc2N1 20804593 NQXQKMPVEOTWJA-SFHVURJKSA-N 379.851 4.168 0 40 GIAB O=C(NCc1ccco1)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 866495 HHXUGBROHTWTSO-TZMCWYRMSA-N 396.394 4.128 0 40 GIAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12 929702 RJICMSGNLLRVHM-INIZCTEOSA-N 382.533 4.301 0 40 GIAB CCC(=O)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1366502 DJGYNSQBQQRNFH-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Cl)cc1 1465232 SNKIKQRMTWLHSA-IBGZPJMESA-N 384.863 4.444 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)Nc1ccc(F)cc1 2194254 UXVKONFUCBXPAO-UHFFFAOYSA-N 387.436 4.301 0 40 GIAB COCCCNc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 2363313 FNGRWCFZCYKRAZ-UHFFFAOYSA-N 398.507 4.269 0 40 GIAB Cc1c(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1 3018425 NENSKALIAOWSRE-UHFFFAOYSA-N 388.349 4.161 0 40 GIAB CC(C)CNC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3271084 BBIPDUPJRCPLMU-UHFFFAOYSA-N 396.874 4.484 0 40 GIAB O=C(COc1ncnc2sccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 3319271 DNVWVTGTIWPGEV-UHFFFAOYSA-N 387.770 4.381 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 3566035 UFXHWEPGYNXHCP-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)o2)c1 4188357 HQMQQMWGDXTLGF-UHFFFAOYSA-N 379.485 4.030 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1 4305427 XROIIHLDOSYGNX-HXUWFJFHSA-N 378.497 4.291 0 40 GIAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OC(=O)N3CCOCC3)ccc12 4340224 BCVHYNNRWZWNTH-UHFFFAOYSA-N 399.830 4.253 0 40 GIAB biogenic Cc1ccccc1[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 4525918 VCYRCRKJMSHGIB-NRFANRHFSA-N 389.524 4.469 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1[C@@H](C)c1ccccc1 4860774 ZXCXRRKHGAYQDH-CABCVRRESA-N 398.532 4.463 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 5543422 IPAIMWDGJONHSK-UHFFFAOYSA-N 387.435 4.216 0 40 GIAB CCc1cc2oc(=O)cc(CSc3nnnn3-c3ccccc3)c2cc1Cl 5959985 XKKPYFAPAPRGNO-UHFFFAOYSA-N 398.875 4.277 0 40 GIAB CCOc1ncccc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 6083684 XAWITHCHFKQTRG-UHFFFAOYSA-N 390.465 4.016 0 40 GIAB CC(C)COc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1 6357986 CYLRGXUIYNOKDA-UHFFFAOYSA-N 386.561 4.150 0 40 GIAB CC(C)N(C(=O)[C@@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)C(C)C 7204125 RVIVHVQBGFBJLQ-GFCCVEGCSA-N 392.594 4.278 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)s2)c(C)c1 7786961 ZQLVYEQKHVPWHS-UHFFFAOYSA-N 386.517 4.042 0 40 GIAB Cc1cc(C)c(OCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)c(C)c1 7824129 KBDXOFKCFAJRSF-UHFFFAOYSA-N 391.515 4.169 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 8640486 SLLIYMFMUXKVAU-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB CCC(=O)c1ccc(OCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 8747853 DWKIVKLPCPJCTC-UHFFFAOYSA-N 379.378 4.036 0 40 GIAB CC(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccs3)C2)c1 8774995 COHFPOYKNBEDQZ-KRWDZBQOSA-N 379.441 4.291 0 40 GIAB CCc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)s1 9125810 BIIDXROOEVOSRP-UHFFFAOYSA-N 379.445 4.107 0 40 GIAB CCc1sc(-c2nnc(CSc3nnc(C4CC4)n3CC)o2)cc1C 9531107 AMWRNRIPLFZGRD-UHFFFAOYSA-N 375.523 4.450 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)NCc2ccc(OC(F)F)cc2)cc1 9537045 LSDYFRPARCZGDQ-UHFFFAOYSA-N 391.462 4.129 0 40 GIAB CCn1cc(C(=O)Nc2ccc(Cl)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661441 PXAFOBOUMPEOJS-UHFFFAOYSA-N 392.846 4.064 0 40 GIAB CC(C)[C@@H](NC(=O)N[C@@H](C)c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 10281519 OHZUNHNKCMQIMP-RNODOKPDSA-N 390.430 4.494 0 40 GIAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)c(Cl)c1 10490522 ZZIVGZHZUPGZGK-JIEKGTPASA-N 378.875 4.139 0 40 GIAB COc1ccc2nc(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)ccc2c1 11418937 HLNSBTTZPRCRQJ-UHFFFAOYSA-N 395.846 4.276 0 40 GIAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1occc1COc1ccccc1 12189411 CFIOUXJNDFJBOM-UHFFFAOYSA-N 375.380 4.380 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1cccc(F)c1 12560304 FLXIYECSFOUNNK-SFHVURJKSA-N 392.261 4.314 0 40 GIAB O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCc1ccco1 12735697 IXODODBTDCDQBA-UHFFFAOYSA-N 383.292 4.086 0 40 GIAB CCc1ccc2c(CC(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)coc2c1 12741846 DFPUTTYJSQDAEV-QFIPXVFZSA-N 391.446 4.316 0 40 GIAB FC(F)(F)c1nnc2ccc(N3CCC(c4c[nH]c5ccccc45)CC3)nn12 12764628 KQHBVSNVGSPJAH-UHFFFAOYSA-N 386.381 4.008 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)NCc1cccc(C(F)(F)F)c1 12868563 LUABOHHDLBTERF-UHFFFAOYSA-N 391.393 4.053 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc1Cl 13076792 QRMCFOGECIJENI-UHFFFAOYSA-N 381.620 4.113 0 40 GIAB CC(C)CN1CCn2c(nc3cc(NC(=O)CCc4ccccc4)ccc32)C1 13690723 MOHVDIBJJBBHAJ-UHFFFAOYSA-N 376.504 4.079 0 40 GIAB COc1ccc(CN(Cc2ccnc3ccccc23)C[C@H]2CCCO2)cc1OC 13994193 TTXUMTSSJQMSKE-HXUWFJFHSA-N 392.499 4.433 0 40 GIAB O=C(NC1CCCCC1)c1ccccc1SCc1nnnn1-c1ccccc1 14076448 DCDNPGBPUWWKHO-UHFFFAOYSA-N 393.516 4.017 0 40 GIAB COc1cc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc(OC)c1 15124136 UTDVRDMTGIUHOK-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB O=[N+]([O-])c1cc(Cl)ccc1N1CCN(CCOc2ccc(Cl)cc2)CC1 15514041 ODXZGXXMYYZJEG-UHFFFAOYSA-N 396.274 4.103 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16741856 NOOPSSXSXNSZOI-UTKZUKDTSA-N 389.451 4.134 0 40 GIAB COC(=O)c1sc2cc(NC(=S)N[C@@H](C)[C@H]3CCCO3)ccc2c1Cl 17081632 ZRBLJKVNYNTZSF-JOYOIKCWSA-N 398.937 4.195 0 40 GIAB Cc1ccccc1-n1c(/C=C2\C(=O)N(C)c3ccccc32)nc2ccccc2c1=O 17836404 AAUIEOLEXUOBRY-CYVLTUHYSA-N 393.446 4.211 0 40 GIAB COc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1OC 18115975 WDNNKCSQLASGDS-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)[C@H]1CC12CCC2 19017441 BAASDGQDPSTOQO-CBPXPLCBSA-N 398.522 4.101 0 40 GIAB COCCc1nnc(NC(=O)c2ccc3c(c2)nc(C)n3C2CCCCC2)s1 19286552 SAJDTTIOKQNACU-UHFFFAOYSA-N 399.520 4.143 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@H](C)O3)cc1OC 19498117 LTIKYALRQOYAEH-JXFKEZNVSA-N 395.499 4.324 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19501058 HTSIBRRKAUVJFZ-VWLOTQADSA-N 392.543 4.440 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C)c1C 19556898 JXTGEXMWNFQFGE-QRQCRPRQSA-N 399.535 4.119 0 40 GIAB CC(C)c1nnc(NC(=O)CC2CCN(C(=O)CC3CCCCC3)CC2)s1 19748747 ADHUOOJPXOXVPL-UHFFFAOYSA-N 392.569 4.199 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccccc2F)cc1 20048880 NUONKIVBOUQTIE-CQSZACIVSA-N 379.522 4.365 0 40 GIAB COc1ccc(SCC(=O)Nc2cccc(Br)c2)cc1OC 20490983 CVASFZMCJOABES-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB Cc1nc(Nc2nc(C)c3ccccc3n2)nc2c1C(=O)C[C@@H](c1ccco1)C2 20634906 OWAFVPBCRUKSEI-AWEZNQCLSA-N 385.427 4.286 0 40 GIAB CCc1nc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2s1 22255060 OXSOTZUUHMJVED-UHFFFAOYSA-N 382.894 4.322 0 40 GIAB CCN(C(C)=O)c1nc(COC(=O)c2cc3c(s2)CCCCC3)cs1 23564867 GFSYGCDDQQAUOU-UHFFFAOYSA-N 378.519 4.203 0 40 GIAB Cc1sc2nc([C@H](C)N[C@H](C)c3ccc(-n4ccnc4)cc3)[nH]c(=O)c2c1C 23873325 OPNKHZPGILHODS-KGLIPLIRSA-N 393.516 4.199 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 24986854 WWGACCIMJJHDJN-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 25716524 UBNPBPAKFDEVKB-PKOBYXMFSA-N 388.508 4.006 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccccc2O)CC1 26527169 DQXOAWOGYOQTGH-UHFFFAOYSA-N 382.847 4.268 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)N[C@H](c1ccccc1)c1nccn1C 26869600 JPQLDFKVNYHIHF-JOCHJYFZSA-N 382.467 4.310 0 40 GIAB CCOc1ccc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)cc1 27795122 BKWLWEAHQFYXBP-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB CC(C)OCCCNC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 28662970 KSYPBQJFSHMSRU-UHFFFAOYSA-N 387.867 4.331 0 40 GIAB CC(C)COc1ccc(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)cc1Cl 30187637 RTZVBSPTAXKDFP-OAHLLOKOSA-N 388.899 4.020 0 40 GIAB O=S(=O)(Nc1cccc(Cn2cccn2)c1)c1ccc(Cl)c(Cl)c1 31722542 STZPKNXVOBGUKZ-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB CCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3cc(C)ccc3C)c(C)c2)CC1 32772060 XZANAPCPGVCVLG-FQEVSTJZSA-N 394.563 4.193 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 32905464 MPPWTCOCMZCYJZ-UHFFFAOYSA-N 386.451 4.180 0 40 GIAB O=C(NC1CCCCCC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33169572 BUPXCOQTFUZOES-INIZCTEOSA-N 392.503 4.431 0 40 GIAB CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1ccc(Cl)cc1 33758408 KBXLCCDQNGJWOK-UHFFFAOYSA-N 388.836 4.490 0 40 GIAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073495 QUBMWZYSGYXINM-QGZVFWFLSA-N 395.261 4.054 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2sc(C(C)C)nc2C)N2CCCC2)c1 40093799 BRQMIMOMTFLMTB-GOSISDBHSA-N 387.549 4.150 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CN2CCCC[C@H]2C)c1C 40112337 CKTRRDJIEJNBFF-OAHLLOKOSA-N 381.520 4.139 0 40 GIAB COc1cc(CNC(=O)CCc2cccc(F)c2)ccc1OCc1ccncc1 40121668 OSJHZRLGUTVUTO-UHFFFAOYSA-N 394.446 4.057 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCCc3cnn(C)c3)c3ccccc3n2)c(C)c1 40135650 KANQINXLPVWQDZ-UHFFFAOYSA-N 384.483 4.225 0 40 GIAB C[C@H](SCC(=O)Nc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 40159928 APFNPDBNCQJYDB-ZDUSSCGKSA-N 383.473 4.157 0 40 GIAB CN(C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)C1CCCCC1 44844832 FYUDQVPMBSBVEA-JOCHJYFZSA-N 398.528 4.459 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-n4cc(C)cn4)cc3)sc2c1 45077182 WQIFPQVPONXESH-UHFFFAOYSA-N 391.456 4.001 0 40 GIAB C[C@H]1CN(Cc2ccc(C(=O)N3CCC[C@@H]3c3ccsc3)cc2)C[C@@H](C)O1 48251674 CXLRGMFDVFXTRE-LLGFUMIMSA-N 384.545 4.335 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1C(=O)CCc1ccccc1 58111720 JJLWHUKSJWLBPI-UXHICEINSA-N 386.536 4.400 0 40 GIAB CC[C@@H](NC(=O)c1cc(S(C)(=O)=O)ccc1C)C12CC3CC(CC(C3)C1)C2 58412908 SELNROODBNBMQJ-ILYDUKKLSA-N 389.561 4.123 0 40 GIAB CN(CC(=O)OC(C)(C)C)C(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl 60344474 LZJSMBWFSBAFBO-VMPITWQZSA-N 377.790 4.172 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2n2c(C)nnc12 64949013 LDJGOBXDPWJKGI-UHFFFAOYSA-N 397.891 4.279 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1Cc1ccco1 67259610 BMIRGHQAWDRDKI-UHFFFAOYSA-N 392.436 4.059 0 40 GIAB COCc1nnc(NC(=O)c2sc(-c3ccccc3Cl)nc2C)s1 71281032 ZTZXSSZLTWOLOK-UHFFFAOYSA-N 380.882 4.022 0 40 GIAB COc1ccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)cc1 72349381 BWJAHJJQFANOMU-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(CCOc2ccc(F)cc2)C1 72352442 JRBNLKYNXXOWFS-OAHLLOKOSA-N 398.503 4.268 0 40 GIAB C[C@@H](C(=O)NCC1(c2cccc(Br)c2)CCCCC1)n1cccn1 78899525 YOIVCBLEODSGLQ-HNNXBMFYSA-N 390.325 4.225 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1C(=O)c1ccncc1 84343517 QLIPGSYXWWHBNF-INIZCTEOSA-N 378.259 4.022 0 40 GIAB c1ccc(-c2cc(NCc3ccnc(N4CCCCCC4)c3)n3ncnc3n2)cc1 95393114 BRNHRPTXIHSKIH-UHFFFAOYSA-N 399.502 4.179 0 40 GIAB CSc1ccc([C@@H](O)CNC(=O)C2c3ccccc3Oc3ccccc32)cc1 96103141 BOLYVMJCEGZVEM-IBGZPJMESA-N 391.492 4.496 0 40 GIAB CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(Cl)cc1 100426661 REVQXAUCVNNTAJ-IAGOWNOFSA-N 377.916 4.420 0 40 GIAB CCn1c(SCc2ccc(C(=O)NC)cc2)nnc1-c1cccc(Cl)c1 108953463 HAXHITKYSYLFSG-UHFFFAOYSA-N 386.908 4.270 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O 210807169 MSHKZXQIUHHKKJ-ZFOVROJDSA-N 378.453 4.226 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 216260075 NRKFIXAXYDIXDG-FQEVSTJZSA-N 396.418 4.145 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCCc1ccc(OC(C)C)cc1 216327857 RVXXKWJGTWSASR-QFIPXVFZSA-N 385.504 4.389 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220917254 JTPLBIAMLQVTTG-CQSZACIVSA-N 392.484 4.374 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224113412 OEIGGDJPUCIIBK-QFIPXVFZSA-N 378.516 4.095 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccccc1 224154163 LGXCBCHJBVMOOO-YADHBBJMSA-N 397.507 4.444 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224259938 KRUQTPUBBZEWPF-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 224630197 CAWUPMRWJKCMFG-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225104824 XMIKPDRAMSZFGJ-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 225457756 PAHCFRVJYQAQSV-TZIWHRDSSA-N 396.531 4.096 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 225556193 OOCCYUDVECCUFI-SIKLNZKXSA-N 396.531 4.096 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@@H]2CCCc3cc(OC)ccc32)c1 225704391 OWWMCZUFRRQMNW-LJQANCHMSA-N 384.501 4.236 0 40 GIAB O=C(NCCNc1ccnc2cc(Cl)ccc12)c1conc1-c1ccccc1 225870191 YCQHCMOFFJJAMT-UHFFFAOYSA-N 392.846 4.385 0 40 GIAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NC(C)C)n2)CC1 225888749 XFWYSEKXIHZBBJ-UHFFFAOYSA-N 385.537 4.200 0 40 GIAB CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)CC2 226861081 XVDXGGCUSHCMCC-UHFFFAOYSA-N 395.480 4.242 0 40 GIAB CCC(CC)C(=O)N1CC[C@@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257232219 GJWGFLWRWBEXNP-QGZVFWFLSA-N 380.467 4.288 0 40 GIAB CC(C)C[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1Nc1cccc(F)c1 257238789 HMNPBQGCQKJYQB-LAUBAEHRSA-N 390.524 4.363 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257310982 UHKRTERBNIBJCC-IBGZPJMESA-N 398.409 4.286 0 40 GIAB O=C(c1ccsc1)N1C[C@]2(CCN(Cc3ccc(F)cc3)C2)c2ncccc21 306125597 CVEOBUFRUCTLIX-JOCHJYFZSA-N 393.487 4.086 0 40 GIAB COc1ccc(N[C@@H]2CCCn3c2cnc3C(=O)Nc2cccc(F)c2)cc1 306129690 IKFFZBYCOVAFNF-GOSISDBHSA-N 380.423 4.230 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)c1 408708824 UCGSAMROYFYFEM-JOCHJYFZSA-N 398.506 4.296 0 40 GIAB CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)ccc1OC 408805491 KRRDIWWNJQGEGP-UHFFFAOYSA-N 399.492 4.174 0 40 GIAB O=C1N/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1c1cccc(Cl)c1 409101635 WVODGZHSRZQTOP-WLRTZDKTSA-N 383.618 4.450 0 40 GIAB C[C@H]1C[C@H](NC(=O)Nc2ccccc2C(F)F)c2ccsc2S1(=O)=O 582059022 JDTAODQDAPKOSB-ZANVPECISA-N 386.445 4.114 0 40 GIAB CCc1nc(C)c([C@@H](C)N(C)C(=O)c2ccnc(-c3ccccc3)c2N)s1 585080843 XOWSCXDRPLYQGO-CQSZACIVSA-N 380.517 4.491 0 40 GIAB O=C(Cc1cscn1)N1CCCCC[C@@H]1c1noc(-c2ccc(F)cc2)n1 585107792 SUPMOYFEMVUCOF-MRXNPFEDSA-N 386.452 4.019 0 40 GIAB O[C@@H]1[C@@H](NCc2cccc(C(F)(F)F)c2)CCC[C@H]1Oc1cccc(F)c1 585289180 NIZOCPBKUXEDON-IPMKNSEASA-N 383.385 4.295 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3C[C@]3(C)c3ccccc3)c12 607596637 SDVFAOZFFYAHOD-PXDATVDWSA-N 396.494 4.404 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1Br 1772714773 TYPRYOUVEWNNNP-LLVKDONJSA-N 392.677 4.013 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(Cl)cccc2Cl)c1 2635637 VJEMZHGLUFOZNO-UHFFFAOYSA-N 392.691 4.232 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1ncnc2sc3c(c12)CCCC3 886409 NWBLDMSIYMSGCA-STQMWFEESA-N 375.563 4.452 0 40 GIAB O=C(CSc1nncn1-c1cccnc1)N(c1ccccc1)c1ccccc1 916928 YWFWPMZKMVGUDV-UHFFFAOYSA-N 387.468 4.119 0 40 GIAB Cc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)no1 933094 DEUYWBIHOOQREW-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB O=C(O[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)c1cccs1 1381251 RWXJRGUBJHXMHO-GOSISDBHSA-N 387.407 4.241 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624091 AWYFSOGIPVWKCX-ZBFHGGJFSA-N 384.549 4.476 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccccc2)c1 1750156 KGCHYKPEJLDFQA-UHFFFAOYSA-O 388.274 4.347 0 40 GIAB CCOP(=O)(OCC)[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 3199524 SPDIPRSAQGCGFL-IBGZPJMESA-N 377.377 4.390 0 40 GIAB CCOC(=O)c1cnn(-c2ccc(C(=O)N(CC)c3ccccc3C)cc2)c1C 32818908 AEPAFDAJAPRUTR-UHFFFAOYSA-N 391.471 4.333 0 40 GIAB CCOc1ccc2oc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)c(C)c2c1 32966836 JCPPZYNHNIHURW-MRXNPFEDSA-N 381.428 4.052 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccc(F)cc1 4888231 UHTNPLQGVXFULK-IHWFROFDSA-N 399.441 4.312 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCSc1ccc(Cl)cc1 8478376 XJVHXDBAIAKQSD-INIZCTEOSA-N 379.909 4.415 0 40 GIAB O=C(COc1ccc(Br)cc1Br)NC1CCCCC1 670569 RLHQLGZMEIMPIP-UHFFFAOYSA-N 391.103 4.039 0 40 GIAB COc1ccc([C@H](C)NC(=O)Nc2cc(C)nn2Cc2ccccc2)cc1OC 47485746 MKILMZGMINLGOR-INIZCTEOSA-N 394.475 4.140 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)[C@H]1COc2ccccc2O1 818344 MNABKBRCURVKCN-QGZVFWFLSA-N 386.860 4.166 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2C)cc1 10363122 LQOFNAMQQSBOGE-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)[C@@H]1C[C@H]2CC[C@H]1C2 104671153 PEVCUZJWJGUCFW-FVMPEHLCSA-N 388.939 4.133 0 40 GIAB COc1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)c1 24865325 PGVKCUMEPROPAS-UHFFFAOYSA-N 375.350 4.460 0 40 GIAB COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@H]2C)c1 35369256 AKIXXEFPUBBNNB-QGZVFWFLSA-N 391.515 4.187 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC)cc1 57522056 QGJKOXVEECUKQF-UHFFFAOYSA-N 398.532 4.126 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21 22236042 HYADJRFVFHHRFU-ZDUSSCGKSA-N 384.863 4.174 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(Br)cc1 1934386 NCUCFQAEHMCQDK-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CCOc1ccccc1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 27667749 NRVYPBCJWRKHGU-OAQYLSRUSA-N 382.504 4.051 0 40 GIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)cc(C)c1 3341893 BAFLHRFWJBNYDZ-UHFFFAOYSA-N 398.503 4.190 0 40 GIAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)c1cc(Cl)nc(N)n1 58404423 GEMLCOWIDXJSEO-CYBMUJFWSA-N 378.867 4.249 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Oc3c(C)cc(C)cc3C)nc(=O)n1CC2 2205622 CTJMDVTWBPEMGU-UHFFFAOYSA-N 392.455 4.201 0 40 GIAB biogenic Cc1noc(C)c1COc1ccc(CC(=O)N2CCc3sccc3C2)cc1 10923063 UOGAVWCYYODRQB-UHFFFAOYSA-N 382.485 4.059 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1c1ncnc2ccccc12)c1cc2ccccc2o1 12794312 AISCQIGIXOPOCZ-HNAYVOBHSA-N 386.455 4.222 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)N(C)Cc2ccccc2N2CCCCC2)c1 29154696 XZDGDJLYLDVUPH-GOSISDBHSA-N 393.531 4.339 0 40 GIAB O=C(CCc1nc2ccccc2s1)Nc1ccc(C(=O)N2CCCC2)cc1 12788296 PIBJMZPGAKAULM-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB O=C(c1cccc(CN2CCSCC2)c1)c1ccc(Br)c(F)c1 2515294 KXOQRZSUEICTTF-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3ccc(O)cc3)cccc2c1=O 12896067 KFGAOZYLHOSQRL-UHFFFAOYSA-N 399.446 4.447 0 40 GIAB biogenic COc1cc(Cl)c(C)cc1NC(=O)COc1cccc2c1OC(C)(C)C2 3402842 BFTAYFZDUBHDHC-UHFFFAOYSA-N 375.852 4.388 0 40 GIAB CCN1CCC[C@H]1CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3 3413040 GBXWRYISCNUCOW-HNNXBMFYSA-N 379.533 4.138 0 40 GIAB Cc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1 4319854 UNICQSXNNUWXND-MDWZMJQESA-N 379.456 4.419 0 40 GIAB C[C@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)c1ccc(-n2cncn2)cc1 65553892 JFMYWXFLNWYKLB-LBPRGKRZSA-N 397.891 4.468 0 40 GIAB Oc1ccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)cc1 5325395 PTLHCKYRZBAKEG-UHFFFAOYSA-N 397.225 4.143 0 40 GIAB CC(C)CCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 4723965 YIBCCOWKTFRYNN-HSZRJFAPSA-N 396.556 4.279 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)C)cc1 4815112 CEYBIJHEYIQOEC-VQTJNVASSA-N 376.460 4.010 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)C(C)C)c1 5841853 KQMNVCYAPCNNLS-UHFFFAOYSA-N 391.265 4.305 0 40 GIAB COc1ccc(-c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)cnn23)cc1 15108180 QKWDUWYOUOOJRZ-UHFFFAOYSA-N 375.428 4.398 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 20152081 XCJDVWGMXDSRRL-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2cc(C)c3c(C)nn(-c4ccccc4)c3n2)cc1 7996526 IDDYUAWENFHTGE-UHFFFAOYSA-N 393.468 4.113 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4C)c3)nn12 20609613 AINFNDWLGIMKKR-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB O=C(NCc1cccc(Cn2cnc3ccccc32)c1)NCC1CCSCC1 95959345 YSRGWZJQMZWZLK-UHFFFAOYSA-N 394.544 4.027 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2ccccc2-n2ccnc2C)c1 20495846 IABMHGBDAFBYQO-GOSISDBHSA-N 377.488 4.190 0 40 GIAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@@H]1CCCN(CC(F)(F)F)C1 89562810 FZAPAOHKIBZZQL-OAHLLOKOSA-N 397.466 4.009 0 40 GIAB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(Br)cc1Cl 28226209 YKKBVQLDZVSIML-UHFFFAOYSA-N 396.594 4.265 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1 69297569 KZXXCGKFAXIZNI-UHFFFAOYSA-N 376.456 4.243 0 40 GIAB CCCCN(C)C(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306140218 UNCOOFLPGWKQFM-UHFFFAOYSA-N 387.487 4.118 0 40 GIAB CCCc1nc(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)n[nH]1 213386449 GVLOPGLAPPXRMM-BOPFTXTBSA-N 397.456 4.438 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Sc1cccc2cccnc12 32604011 PQYYKOOUXCJSRX-SFHVURJKSA-N 393.512 4.370 0 40 GIAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 220545839 WKBLKFVACLIJMU-LJQANCHMSA-N 394.581 4.077 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224217491 ODXSDOWRRSMHDC-QHCPKHFHSA-N 394.559 4.434 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Cl)N21 222673667 JWGPBXLWGXVPOW-CNOZUTPLSA-N 389.908 4.429 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCCCCC2)ccc1OCC 225830565 PKOHQQYULMMCIE-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB Cc1cc(C)c(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)c(C)c1 44170019 TUZSNQCCCOSOJA-UHFFFAOYSA-N 382.508 4.108 0 40 GIAB CCCO[C@]1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCC[C@@H](C)C1 225911715 HGWRMTNBXIGUBQ-IIBYNOLFSA-N 378.513 4.119 0 40 GIAB CN(Cc1nnc2n1CCCCC2)c1nc(-c2cccs2)nc2ccccc12 45802466 SNVIIHAAQTUXKA-UHFFFAOYSA-N 390.516 4.313 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1Br 44718495 LMOLNOVGMJUYFR-UHFFFAOYSA-N 375.266 4.183 0 40 GIAB Cc1cccc(N(CCCC(=O)NC2CCCCCCC2)S(C)(=O)=O)c1C 222634094 JVYZFTBEAUKJCR-UHFFFAOYSA-N 394.581 4.079 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812817 WKGYWUSXJMENBU-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 222505375 OYCJZEPTFYUCFT-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccco2)C12CCCC2 96344625 AVJGTXMSPSQVBP-NRFANRHFSA-N 394.515 4.291 0 40 GIAB C[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@@]1(CCNC1)O2 242548476 LMNXZAAGTRVLOB-VLBJDTNOSA-N 377.569 4.272 0 40 GIAB CO[C@H]1CCCN(c2ccc(NC(=O)c3ccccc3Br)cc2)C1 96122487 ZRZVMYGQLIBKCX-INIZCTEOSA-N 389.293 4.317 0 40 GIAB O=C(NCCn1nc(-c2cccs2)cc1C1CC1)NCc1ccc(F)cc1 96121624 RDKKUIMPTARCPP-UHFFFAOYSA-N 384.480 4.128 0 40 GIAB COc1ccc(CCS(=O)(=O)N[C@H](c2ccsc2)c2cccs2)cc1 390826973 RRAUYXPJJPWVFH-GOSISDBHSA-N 393.555 4.070 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@@]2(COCCN([C@H](C)c3ccccc3)C2)CC1=O 585103565 DMRCQCJPAVDZMB-JXALWOEJSA-N 378.516 4.060 0 40 GIAB O=C(CCOc1ccccc1)N1CCC[C@H](c2n[nH]cc2-c2ccccc2)C1 72380406 LPVBBCFOJSAQLO-IBGZPJMESA-N 375.472 4.252 0 40 GIAB CCN(CC)CCCC1CCN(C(=O)c2cccc(Br)c2)CC1 96008160 KPMZPQFPTVRFQW-UHFFFAOYSA-N 381.358 4.423 0 40 GIAB CCCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 5018159 UNPHHHHSWKPZBS-UHFFFAOYSA-N 387.402 4.310 0 40 GIAB Cc1cc(C(=O)N[C@H](c2ccccc2)c2ccnn2C)c2cccc(Cl)c2n1 12194180 RUQHTBRWRHLRAJ-HXUWFJFHSA-N 390.874 4.450 0 40 GIAB CC1CCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)CC1 12291551 ADWMWGGIFXIUCY-HSZRJFAPSA-N 396.506 4.184 0 40 GIAB O=C(CCc1ccccc1)Nc1ccnn1Cc1ccccc1Br 18235009 LAMZBLVCPNLKNU-UHFFFAOYSA-N 384.277 4.265 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 19081873 KRKFTHKVXUPRMG-WIYYLYMNSA-N 383.511 4.336 0 40 GIAB Cn1ccnc1-c1nc(NCCc2ccccn2)ncc1-c1cccc(Cl)c1 19291687 OKSLVURAXSGQNA-UHFFFAOYSA-N 390.878 4.247 0 40 GIAB O=C1CCCC[C@]2(CN(Cc3ccc(F)c(F)c3)C[C@H]2c2ccccc2F)N1 19368217 KLXGNLFFYUELQH-HTAPYJJXSA-N 388.433 4.132 0 40 GIAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CC[C@@H](c2ccccc2)C1 19656480 MTBLEKZQZBPPES-GOSISDBHSA-N 379.435 4.215 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCCSc1ccc(Cl)cc1 14180172 LOOBNKGTSZNDBD-MRXNPFEDSA-N 392.933 4.051 0 40 GIAB Cn1c(C2CCC(CNC(=O)c3cc(C4CC4)on3)CC2)nc2ccccc21 38671722 UBBJDXKPUHTDFM-UHFFFAOYSA-N 378.476 4.143 0 40 GIAB CCOC(=O)CSc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1 2949080 UHKPNUWICFYLEZ-UHFFFAOYSA-N 399.472 4.046 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)c1OC 4079152 GCYOAMWQDJZTJR-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc3c(F)cccc3s2)n1 21685442 NFWVGIBREMRUMT-UHFFFAOYSA-N 384.411 4.250 0 40 GIAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)COc4ccc5ccccc5c4)cc1c32 101078613 NTCLRVKBICNOPY-OAHLLOKOSA-N 386.451 4.254 0 40 GIAB CCCn1c(=O)[nH]c2ccccc2/c1=N\C(=O)Nc1ccc(Cl)c(Cl)c1 101113568 NLIXBSINLUUBGG-XQNSMLJCSA-N 391.258 4.179 0 40 GIAB O=C(c1cc(-c2cccs2)n[nH]1)N1CCC(Cn2cnc3ccccc32)CC1 36708709 VCFNCKWFFBYCHL-UHFFFAOYSA-N 391.500 4.040 0 40 GIAB O=C1NCCN1c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1 40108567 IVESNSQXAPZQQL-UHFFFAOYSA-N 383.879 4.320 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1C 31114918 UUVLHPBBIXRMGZ-OAQYLSRUSA-N 391.471 4.246 0 40 GIAB O=C(N[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21 101197031 FDSJQWJNLQURMJ-XAPDGSRCSA-N 377.440 4.169 0 40 GIAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1nc2ccccc2s1 2636182 QHPFKILHOZRCPQ-UHFFFAOYSA-N 398.459 4.429 0 40 GIAB CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 2634798 LCOQELNEMKVZJM-FQEVSTJZSA-N 397.906 4.079 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1366411 HVGBWIQTVQXOAM-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB COc1ccc([C@@H](C)N(C)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1 32753581 RYMDPZXSSLQXHK-MRXNPFEDSA-N 392.503 4.308 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(Cc4cccc(C(=O)N(C)C)c4)CC3)c2c1 60478000 LFXGHBBLJAMIDA-UHFFFAOYSA-N 389.499 4.168 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1 6123659 WFOBUQIISPGDKW-UHFFFAOYSA-N 380.532 4.463 0 40 GIAB O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2cccs2)CC1 6539692 LFHUVJSJWJPLML-UHFFFAOYSA-N 393.306 4.002 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 6650388 ISALOLUORSEZMJ-NTUHNPAUSA-N 388.272 4.373 0 40 GIAB Cc1ccc(C(=O)NCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1C 7898943 ADKLJCHLPJZQNA-UHFFFAOYSA-N 396.874 4.263 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 7928178 PMXATHOEXNGMSO-SFHVURJKSA-N 380.488 4.202 0 40 GIAB O=c1c2ccccc2cnn1-c1nc(-c2ccc(Cl)cc2)cc(C(F)F)n1 2741156 ZNBWZRBWEIRULO-UHFFFAOYSA-N 384.773 4.434 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3)n2)cc1 12111352 JGOBITGOKGPATO-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2-c2cc3ccccc3c(=O)o2)cc1 12297082 HOWLMMSJLDHOAL-UHFFFAOYSA-N 399.446 4.441 0 40 GIAB biogenic C[C@H](NC1(CNCc2cnc(C(C)(C)C)s2)CCOCC1)c1ccccc1 97002589 CXXTXCQEHUBZAK-KRWDZBQOSA-N 387.593 4.430 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(OCc3csc(C)n3)cc2)cc1 23603705 WIIGKOBHVQOBEN-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB O[C@@H](COc1ccc(Cl)cc1)CSc1nnc2sc3ccccc3n12 24094462 XVQFFGVGQDXQBA-LBPRGKRZSA-N 391.905 4.129 0 40 GIAB COc1ccc(Nc2ccc(NC(=O)Cc3cn4ccsc4n3)cc2)cc1 12547365 DFJCPTJOKBFSJJ-UHFFFAOYSA-N 378.457 4.329 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 108924812 CPLCIEQZFQUVJY-OSFYFWSMSA-N 390.936 4.225 0 40 GIAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C3CC3)CC2)n1 100738876 RCOAELAFBINILL-MAEOIBBWSA-N 378.520 4.462 0 40 GIAB Cc1ccccc1NC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 10846525 SHVVSOBAJSLJOF-UHFFFAOYSA-N 396.512 4.058 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1 26497877 SDBWRHMNNMULBU-UHFFFAOYSA-N 387.338 4.176 0 40 GIAB Cc1cc(OCC(=O)NC[C@H](c2cccs2)N2CCCC2)cc(C)c1Cl 27582099 QPKRLABKIUFVHQ-QGZVFWFLSA-N 392.952 4.350 0 40 GIAB CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 27639851 RQOFITYRYPQNLL-PKTXCGEASA-N 382.541 4.111 0 40 GIAB CN(C)S(=O)(=O)c1ccc(COc2ccc(-c3ccccc3)cc2Cl)o1 48236641 FKSNPPXOGLZHPJ-UHFFFAOYSA-N 391.876 4.429 0 40 GIAB C[C@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(F)c1 12769109 QBBWIDWFQGTUQD-HNNXBMFYSA-N 394.450 4.217 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1cccc2ccccc12 11138280 SNCHNRPVRBZVOV-UHFFFAOYSA-N 376.408 4.317 0 40 GIAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1 2474722 WWXVAYXDVMAHPU-SJORKVTESA-N 392.425 4.478 0 40 GIAB O=C(N[C@H](c1ccccc1)C1CC1)c1cccc(I)c1 11203554 UVAVVYZVXWBWDN-MRXNPFEDSA-N 377.225 4.172 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1C 3463325 DRJKDRAFEGMURR-UHFFFAOYSA-N 390.559 4.369 0 40 GIAB Cc1c(NC(=O)CC(c2ccccc2)c2ccccc2)cccc1-n1cnnn1 3451147 QRMPGBJUZLXCKJ-UHFFFAOYSA-N 383.455 4.131 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(Cl)c2Cl)c1C 3437197 ZKKVDBOTIGSLGM-SNVBAGLBSA-N 398.242 4.153 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1csc2c1CCCC2 13019297 ODGRAXUIWHRAIK-UHFFFAOYSA-N 378.444 4.006 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1)c1ccc(Cl)cc1Cl 13022544 TZJRCRARHCXAQX-STQMWFEESA-N 395.286 4.316 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)n1 8664940 GZBUDGXKCWFNPW-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)n1 8664936 GZBUDGXKCWFNPW-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)[C@@H]1C 6046721 DTBNOFGAHBPFEY-GPMSIDNRSA-N 375.484 4.122 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc2[nH]c3ccccc3n12 4268472 LOMMMMMIZPLNCN-GFCCVEGCSA-N 375.457 4.364 0 40 GIAB CC(C)(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1 4385665 KRGCJMHWPCGFHB-UHFFFAOYSA-N 399.922 4.474 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCCC(C)C)cc2)NC(=S)N1 6307961 BNTGKVDGFOLTQU-IBGZPJMESA-N 390.549 4.104 0 40 GIAB CCCNC(=O)Nc1cccc(OC(=O)c2cccn2Cc2ccccc2)c1 65537944 PVDJRGRRBCKUAK-UHFFFAOYSA-N 377.444 4.287 0 40 GIAB COCCOc1cc(-n2nnnc2-c2ccccc2Cl)c(Cl)cc1Cl 5355892 HCOXWFXMWIAERW-UHFFFAOYSA-N 399.665 4.315 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1 4680015 GRUDIEHWRPNFCK-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC(C)Oc1ccc(C(=O)COC(=O)CSc2nc3ccccc3o2)cc1 4625304 WLIMRTVRVITAMF-UHFFFAOYSA-N 385.441 4.133 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC 5501404 WVEFTMFWYUXHTO-UHFFFAOYSA-N 396.516 4.267 0 40 GIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N[C@H](C)c3cccs3)cc2C1=O 14602668 FPMIWCNIRRVRLB-CQSZACIVSA-N 390.464 4.348 0 40 GIAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(Cc3ccccc3)nc21 6719102 NGNQEEOGLVTQCI-UHFFFAOYSA-N 383.455 4.284 0 40 GIAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccccc1 4823491 GVXKRCUFBQIJCR-HNNXBMFYSA-N 385.423 4.414 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1ccc(Br)cc1 6930356 TVIGPQPQKHWKMT-UHFFFAOYSA-N 386.245 4.289 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1 7050217 RTMXHPPOTPKCPR-INIZCTEOSA-N 383.517 4.209 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1 7109422 HIUVCAHRSIVMHX-UHFFFAOYSA-N 385.470 4.369 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccco2)o1 7328466 HGAAIYMRNCZCEX-UHFFFAOYSA-N 383.882 4.185 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@@H](c2nc3ccccc3s2)C1 8105581 PTUQZEVNCXNBCY-XAVKZTDYSA-N 392.480 4.444 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCC[C@H]2c2ccccc2)s1 96996608 UKIGBMBWJSNQOO-KRWDZBQOSA-N 382.464 4.267 0 40 GIAB Cc1ccc(CN2CCO[C@H](c3nnn4cc(-c5ccccc5)ccc34)C2)s1 306140379 URNQEMXSKYNLIC-NRFANRHFSA-N 390.512 4.340 0 40 GIAB O=C(Nc1nnc(Cc2cccc(Br)c2)s1)c1ccccc1F 98086577 IWEMUAJHZNYRGE-UHFFFAOYSA-N 392.253 4.283 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)cc1F 98073310 KYGQCLUDPLWRFZ-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB O=S(=O)(c1cccc(Br)c1)N1CCC[C@@H]1c1ccc(F)cc1 25372744 IOBSIHUOQQQZFE-MRXNPFEDSA-N 384.270 4.114 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2cc(C)[nH]c2c1=O 67239194 TUIWMJWQTFLJJT-OAHLLOKOSA-N 398.532 4.352 0 40 GIAB CCOc1ccc(N2C(=O)C[C@H](Nc3ccc(Cl)cc3Cl)C2=O)cc1 36635698 VUCSVXWBUURLRM-INIZCTEOSA-N 379.243 4.136 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(Cc3ccccn3)CC1)Oc1ccccc1-2 306144529 ZHWNWOMZWGWVEI-UHFFFAOYSA-N 388.515 4.485 0 40 GIAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccc(Br)cc1 408799739 IDZNPFRSOGRBQS-UHFFFAOYSA-N 378.246 4.351 0 40 GIAB O=C(Nc1cccc(Br)c1)C1CCN(Cc2ccccc2F)CC1 39763198 XRMCILYDORIUMQ-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl 32609995 HILJTULJKXFGME-STQMWFEESA-N 396.274 4.068 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)cc1 33397239 NNYLCKMSFYVXFY-UHFFFAOYSA-N 381.423 4.413 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CCNC(=O)c1ccc(Br)o1 72265346 GJVCHVAJXUAKCX-UHFFFAOYSA-N 375.266 4.421 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccccc1 48340380 ALXNVSBRIXZJBB-LJQANCHMSA-N 380.831 4.116 0 40 GIAB CC(=O)N1CCC(N2CCC[C@H](c3cccc(Cc4cccc(C)c4)n3)C2)CC1 72350203 XNTLBEVPFQKWTK-QFIPXVFZSA-N 391.559 4.171 0 40 GIAB O=C(Nc1ccccc1-n1cccn1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 48152268 QAXGKXIYARZWGC-INIZCTEOSA-N 386.459 4.160 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224631156 VJIIJJXFAUVRFE-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB Cc1ccccc1-c1noc(CNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)n1 225638036 AYKHDAKPDYJXFW-INIZCTEOSA-N 391.471 4.008 0 40 GIAB C[C@H]1CCC[C@@H](n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)[C@@H]1C 40398307 AFQMUSZSSYRGRH-PMUMKWKESA-N 391.450 4.243 0 40 GIAB O=C1CC2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)Oc2cc(O)ccc21 225819499 XNZFFXHAGCUEPD-UHFFFAOYSA-N 386.835 4.078 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@H]2C1 136534779 LINYSQGWXMWDCB-QUCCMNQESA-N 388.467 4.401 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(O)cc2)CC(O)=N3)cc1 40310171 RPALEDHIXHHUIN-MRXNPFEDSA-N 378.384 4.013 0 40 GIAB biogenic CCOc1cc2c(cc1[C@H]1[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N31)OCO2 222650723 IURPESXPDIBJPM-GBLZOACLSA-N 397.500 4.188 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)NCc2cccc(CN3CCCCC3)c2)c1 224675814 JIZRHESUSMWMNR-UHFFFAOYSA-N 380.532 4.293 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1Cl 44939937 YQKITKYYEKKZGZ-UHFFFAOYSA-N 397.862 4.322 0 40 GIAB CCOc1ccccc1Oc1ccc(CNC(=O)NCc2ccccc2)cn1 48356074 GHHMGPPIWRVLRX-UHFFFAOYSA-N 377.444 4.272 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223882392 CDWNWOLZYGXWRM-VQTJNVASSA-N 378.501 4.226 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccccc2)c(OC)c1 225596974 HLUDNJVDSWSBKT-UHFFFAOYSA-N 376.547 4.314 0 40 GIAB CCN1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)CC1 224964552 DUFAUGKPMFLHTL-UHFFFAOYSA-N 395.890 4.440 0 40 GIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223486007 QCIUNLFFZFWDSK-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222711819 UQFBCVJXSGUKAM-IBGZPJMESA-N 380.532 4.178 0 40 GIAB Cc1ccccc1CN1CCC[C@@]12CCN(C(=O)Cc1ccc(Cl)cc1)C2 96071060 JQOUSPMWDPSMLC-QHCPKHFHSA-N 382.935 4.458 0 40 GIAB Cc1ccsc1C(=O)N1CCc2nc(-c3ccc(F)cc3)nc(C)c2CC1 96254741 BDYBEBSKNCWEJJ-UHFFFAOYSA-N 381.476 4.202 0 40 GIAB Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cnn1C 253508348 FDNKFHFLLFZZSM-SZCSGOEKSA-N 398.591 4.486 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Cl)cc1O 260759347 GFEYHABLQHPKEU-FDOKIQAASA-N 375.881 4.039 0 40 GIAB C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)c1ccc(CO)cc1 618237861 LRUOJBATFFEBDA-HXUWFJFHSA-N 393.405 4.315 0 40 GIAB C[C@@H](CCO)n1c(C(F)(F)F)nc2cc(N[C@H]3CCCn4ccnc43)ccc21 655772098 ANIMNPBYEXXNMP-JSGCOSHPSA-N 393.413 4.142 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3ccoc3)s2)c(OC)c1OC 390829719 GCHYOWGNVFOBNV-UHFFFAOYSA-N 387.457 4.006 0 40 GIAB Cc1cc(C)cc(-n2nc3cc(Br)c(N)c(Br)c3n2)c1 575415030 KSPOARZDRGIJJA-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB Cc1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(-c2ccccc2)s1 62637497 CJJXKZBATFIEGJ-UHFFFAOYSA-N 392.528 4.123 0 40 GIAB COC(=O)/C(=C\c1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1 1772714624 XSNDWSHMEFLOGL-RCCKNPSSSA-N 388.423 4.189 0 40 GIAB Cc1ccc(-c2csc(=O)n2CC(=O)N[C@@H](c2ccccc2)C2CC2)cc1 11112111 RATFQRLRGBBSNG-NRFANRHFSA-N 378.497 4.153 0 40 GIAB Cn1ccnc1-c1cnc(NCc2ccncc2)nc1-c1ccc(Cl)cc1 12221777 RQXWLMJUGUBFPE-UHFFFAOYSA-N 376.851 4.205 0 40 GIAB Cc1csc(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)n1 18028391 WZRXCNJGSUWNAI-UHFFFAOYSA-N 393.424 4.055 0 40 GIAB O=C(N[C@H](c1ccc(Cl)cc1)c1cccnc1)c1ccc(Cn2ccnc2)o1 19338194 FNJHWJIQQWJRMX-HXUWFJFHSA-N 392.846 4.092 0 40 GIAB C[C@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1 19457701 NGXDXKYEFKNTOA-QZTJIDSGSA-N 395.478 4.129 0 40 GIAB CCC[C@H](NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1ccc2c(c1)OCCO2 19501839 VMQZTZCQNTUUKB-SFHVURJKSA-N 391.471 4.428 0 40 GIAB CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1 3235260 NDTDOTABDCEEIO-UHFFFAOYSA-N 380.488 4.054 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H](C)c2cccs2)cc1 13985931 XSCSBRCACUAADB-AWEZNQCLSA-N 389.480 4.247 0 40 GIAB O=C(CSc1ncc2ccccn12)Nc1ccc(N2CCCCCC2)cc1 19122467 LXYBFFARPKGASX-UHFFFAOYSA-N 380.517 4.446 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 39060633 CWTYRVDJNWXVCS-MFSJNOQSSA-N 381.516 4.024 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)COc1ccccc1F 5137023 ISGPWEKVBRJRJP-UHFFFAOYSA-N 388.439 4.134 0 40 GIAB CSc1cccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c1 16975404 TZQWSCDNMBKRII-UHFFFAOYSA-N 399.472 4.111 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](O)c2ccc(-c3cccs3)cc2)CC1 1775977225 GXNOJUWKKKSHEV-IBGZPJMESA-N 393.508 4.305 0 40 GIAB CCCc1oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)OCC 4660855 UTHZEMUBYGJYNW-UHFFFAOYSA-N 387.457 4.363 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@H](C)CCc1ccc(O)cc1 40104808 HYNUQFLFBGDBOB-QGZVFWFLSA-N 395.503 4.079 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1Cl 100744150 DOJHICOSMFRWIN-BIPCEHGGSA-N 395.842 4.095 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1noc(-c2ccsc2)n1 31699821 BPYVKJQQGBEOEN-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB C[C@@H](NC(=O)CCc1ncc(-c2ccccc2)o1)c1ccc2c(c1)OCCCO2 31773816 QWEMAMIORPBBTB-MRXNPFEDSA-N 392.455 4.313 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1 905202 VRLKSKNVLGQGBB-UHFFFAOYSA-N 399.564 4.386 0 40 GIAB O=C1OCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1429541 FCJOWKLBVZQZIH-CYBMUJFWSA-N 379.359 4.098 0 40 GIAB Cc1ccc2c(=O)c(O)c(-c3cc(Br)cc4c3OCOC4)oc2c1 2124438 FTQYVFFJBVGEDC-UHFFFAOYSA-N 389.201 4.103 0 40 GIAB biogenic COc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 2439582 GOHOGFRDCZJAGV-UHFFFAOYSA-N 375.457 4.025 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C 2628875 UNOMGHILUOMUOH-UHFFFAOYSA-N 382.847 4.109 0 40 GIAB CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 3248098 JROQADPGZIDTRK-UHFFFAOYSA-N 388.439 4.371 0 40 GIAB Cc1cc(NC(=S)NC(=O)[C@@]2(C)CC2(Cl)Cl)ccc1Br 3258878 KKEXNLLVQWDNRK-GFCCVEGCSA-N 396.137 4.154 0 40 GIAB COC(=O)c1ccc(Cl)cc1NC(=O)c1cc(OC)ccc1Br 3284697 SNPRCMPOZDKLET-UHFFFAOYSA-N 398.640 4.150 0 40 GIAB C[C@H]1CCc2sc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)cc2C1 3382247 GIULCIMAKPHSCE-KBXCAEBGSA-N 383.513 4.224 0 40 GIAB O=C(COc1ccc(Br)cc1F)N[C@@H]1CCCc2ccccc21 3404177 LOCUKMMGFFGIJW-MRXNPFEDSA-N 378.241 4.161 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)NC2CCCC2)nnc1-c1ccccc1F 3516626 QMCRTAFKRFOQCU-CQSZACIVSA-N 390.528 4.280 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCC[C@@H]3[C@]2(O)C(F)(F)F)cc1 4199249 WWBFDDVQJRNWNF-KXBFYZLASA-N 398.425 4.002 0 40 GIAB CC1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2CCc2ccccc2)CC1 4847723 WMCLCQJXJFUKEU-NRFANRHFSA-N 395.938 4.391 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1Cl 4888255 HXKVHXVJGAYTNB-GOOCMWNKSA-N 377.916 4.420 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)N(Cc1ccccc1)Cc1ccccc1 5209340 MLFGOOKRNUZJNO-UHFFFAOYSA-N 399.450 4.344 0 40 GIAB Cc1cccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)c1 5293810 LCSLPNTUIBGTAB-UHFFFAOYSA-N 380.429 4.299 0 40 GIAB COc1ccccc1OCc1nc2c3c4c(sc3ncn2n1)C[C@H](C)CC4 5350215 BAIGFEOINFIXLR-GFCCVEGCSA-N 380.473 4.051 0 40 GIAB C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N1CCc2ccccc21 5359208 ZBWDKTHPUGRUEB-SECBINFHSA-N 399.661 4.176 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3ccc4nccnc4c3)c2cc1Cl 5420575 GTPYZKKCUMYEJB-UHFFFAOYSA-N 380.787 4.055 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc2cc(Br)cnc2[nH]1 5453579 IMUDBCFBJOYJEW-UHFFFAOYSA-N 391.294 4.014 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2ccccc2)nc1 5689268 NSUBMXIIQHHEMY-UHFFFAOYSA-N 376.547 4.327 0 40 GIAB Cc1cc(I)cnc1NC(=O)c1ccc(C(C)C)cc1 6572480 JZTSHKSMSMEUCM-UHFFFAOYSA-N 380.229 4.370 0 40 GIAB O=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)c(F)c1 7573210 JFZBEBIWDGXYBY-UHFFFAOYSA-N 380.398 4.274 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1F 7736573 HUOSKZIQSONQEL-UHFFFAOYSA-N 396.349 4.198 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc2ccccc2s1 7767320 GPBRKQSCNKFBHJ-JTQLQIEISA-N 377.263 4.465 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccccc1CN1CCCC1 8011558 VAGSWSUZGLFMFY-UHFFFAOYSA-N 393.314 4.284 0 40 GIAB COc1ccc(-c2noc(COc3ccccc3Br)n2)c(OC)c1 8327396 FWWAVNCQWIXGDD-UHFFFAOYSA-N 391.221 4.095 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 8394048 ZGYPCNHIDHSNDG-QGZVFWFLSA-N 395.503 4.277 0 40 GIAB CC(C)Nc1nnc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)s1 8394470 GPKRUYNTCQYEGY-OAHLLOKOSA-N 376.551 4.204 0 40 GIAB CCCNC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(OCC)cc2)n1 8476407 XGRROLOENYOYQF-UHFFFAOYSA-N 384.867 4.126 0 40 GIAB CCOc1ccc(OCC)c(Nc2cc(C)nc3nc(-c4ccco4)nn23)c1 8608636 OYAXKZDFOWGOQN-UHFFFAOYSA-N 379.420 4.234 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3)ccc21 8959001 KTOZIWBZRHXZBM-UHFFFAOYSA-N 396.487 4.112 0 40 GIAB CCCn1c(Cn2cccn2)nc2cc(N(Cc3ccccc3)C(C)=O)ccc21 9356279 KHNDPZXKRGKVEY-UHFFFAOYSA-N 387.487 4.244 0 40 GIAB COc1cc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc(OC)c1 9420577 URMLNGYYSRJSIY-UHFFFAOYSA-N 379.441 4.357 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)[nH]1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 11474658 OSUOENSQISMVMV-MRVPVSSYSA-N 385.474 4.093 0 40 GIAB COc1cccc(-c2cc(CNC(=O)c3ccccc3C(F)(F)F)no2)c1 11613493 XJPZAHZJQIZUFL-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(CC)ccc3o2)sc(C)c1C 12062515 LROBPRIBJOEUES-UHFFFAOYSA-N 399.468 4.463 0 40 GIAB CCc1cc(C(=O)N2CCC(c3cc4cc(OC)c(C)cc4cn3)CC2)on1 12144151 KMEZBTOWJFGULJ-UHFFFAOYSA-N 379.460 4.122 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)[C@@H]4C[C@@H]4C)CC3)cc2N1 12182618 GXOFLLAXKXJUKC-PWXKEOIMSA-N 398.473 4.189 0 40 GIAB Cc1cc(C)c(OCC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c(C)c1 12507676 UBNGNQPGTINRGM-FQEVSTJZSA-N 397.906 4.283 0 40 GIAB O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc2[nH]cnc2c1 12627713 UOAWEVRVIBDQCP-UHFFFAOYSA-N 378.335 4.324 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CCN3CCSC3=O)s2)cc1Cl 12771373 ODPWJFYCQDNGCG-UHFFFAOYSA-N 395.937 4.193 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccccc1C(F)(F)F)O[C@@H](C)C2 12994987 MFLQGNFRQYFYLM-LBPRGKRZSA-N 379.378 4.358 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1 15027024 NMQUTFPDXFYUCJ-HSZRJFAPSA-N 381.472 4.243 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2C[C@H](O)COc2ccccc2)cc1 15860787 UYIDDXCKLIHCPL-IBGZPJMESA-N 388.467 4.076 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)cc1 17248872 PJFKNNBWLYWXBC-UHFFFAOYSA-N 384.505 4.197 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)C2CCC2)C1 19591029 YVIQAWVKQKDNKE-VWLOTQADSA-N 390.527 4.051 0 40 GIAB COCCn1c(C)c(C(=O)N(C)Cc2ccc3c(c2)C[C@H](C)O3)c2ccccc21 19719118 QECWCCYFSAUXNU-INIZCTEOSA-N 392.499 4.192 0 40 GIAB CCCOc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20328789 UOVSNPAKCYCWQS-UHFFFAOYSA-N 398.532 4.480 0 40 GIAB COc1cccc(CCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 20491389 HHJDYYWDQRBELC-UHFFFAOYSA-N 380.532 4.290 0 40 GIAB O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2cccs2)cs1 20816562 PEKJHDPUSNXIND-UHFFFAOYSA-N 391.905 4.284 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(C(F)(F)F)c1 21709915 LRDNPOJZGUAUAA-UHFFFAOYSA-N 390.405 4.262 0 40 GIAB CCc1nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1 22255097 NYFJJVRCZWKQPG-UHFFFAOYSA-N 397.319 4.422 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2ccncc2)no1)c1cccnc1Cl 22462571 LIDIBABYZUITSK-UHFFFAOYSA-N 377.791 4.099 0 40 GIAB COc1ccc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1OC 22504457 ACOKCAYXWGCHGC-UHFFFAOYSA-N 397.475 4.283 0 40 GIAB Cc1ccc(Oc2ccc(OCC(=O)NC3CCN(C(C)C)CC3)cc2)cc1 23079760 BWTNRHANFVAXFW-UHFFFAOYSA-N 382.504 4.155 0 40 GIAB O=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2ccc(Cl)s2)CC1 23640503 PNTDHAFGNCKKCW-UHFFFAOYSA-N 385.920 4.150 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Nc2ccc(OC(F)(F)F)cc2)cc1OC 25214122 BDGQPLLQHWDBAU-NSHDSACASA-N 384.354 4.042 0 40 GIAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccccc4)c23)C1 25394116 BQFJRKLYCJODEV-OAHLLOKOSA-N 395.528 4.441 0 40 GIAB CCCCN(C)C(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 26504596 KKLGMRPRWUVFEZ-UHFFFAOYSA-N 394.515 4.246 0 40 GIAB CC(C)(C(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 27578748 NSFSNHYYCOGMCG-UHFFFAOYSA-N 387.321 4.076 0 40 GIAB COc1ccc([C@@H](CNC(=O)COc2ccc(C(C)C)cc2)N2CCCC2)cc1 27747387 WZBVEJGRSPJELP-HSZRJFAPSA-N 396.531 4.151 0 40 GIAB CC(C)c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1Cc1ccco1 29804293 BALNOSMMWKTWEP-OAHLLOKOSA-N 396.516 4.113 0 40 GIAB CCCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2ccccc21 32105283 ICEFQIXFZBOSTP-HSZRJFAPSA-N 386.455 4.215 0 40 GIAB CN(C)[C@@H](CNS(=O)(=O)c1ccccc1-c1ccccc1)c1cccc(F)c1 32759004 ZJJAWPOAZRTYHU-NRFANRHFSA-N 398.503 4.074 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cc(Cl)ccc1F 32817114 DQBDJNMTJHQDSM-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(C[C@@H](C)c3ccccc3)o2)cc1 32957354 UNGZYIQTZBAZGI-CQSZACIVSA-N 383.473 4.155 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccccc2Cl)cc1 35685111 SEANOSRRYICIBJ-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB Cc1nn(C)cc1-c1nn(Cc2ccc(F)cc2)c(-c2cn(C)nc2C)c1Cl 36611578 GTIKRYGHQBOKAR-UHFFFAOYSA-N 398.873 4.142 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38903607 BWFHXDSSGQHIKR-OAHLLOKOSA-N 395.434 4.049 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)NC[C@H](O)c1ccccc1OC 40103320 UATUSVOEUOIFNJ-KRWDZBQOSA-N 376.884 4.329 0 40 GIAB COc1ccc(C)cc1[C@H](C)NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C 40131548 NHDQSWJWPGCWCF-HNNXBMFYSA-N 395.478 4.365 0 40 GIAB O=C(CCCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 40140883 HOQNITWBXVZSNV-UHFFFAOYSA-N 387.835 4.298 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)NCCc1ccc(Cl)cc1Cl 40143498 AXNDEOWXBDLYKP-UHFFFAOYSA-N 391.298 4.339 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cc1Cl 44847265 ZYLCWUAHZFRXRE-UHFFFAOYSA-N 391.851 4.105 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3[nH]c([C@H]4CCCO4)nc3c2)cc1OC 44901638 LLEVJPYTHUORBQ-LJQANCHMSA-N 395.459 4.003 0 40 GIAB O=C(CCOc1cc(Cl)ccc1Cl)NCc1cnn(-c2ccccc2)c1 48341898 CIARAUMNJYKQEM-UHFFFAOYSA-N 390.270 4.264 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCc1ncc(-c2ccccc2)[nH]1 51411873 WLTXOHIIEKHVHU-UHFFFAOYSA-N 380.498 4.121 0 40 GIAB C[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl 57614081 AWPCEWWPJOKOCD-HNNXBMFYSA-N 384.915 4.240 0 40 GIAB CC(C)(C)[C@H](Cn1ccnc1)NC(=O)Nc1ccccc1N1CCCCCC1 57932313 YTTBGVYCKRKWHF-FQEVSTJZSA-N 383.540 4.500 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1COc1cc(Cl)ccc1C(N)=O 58391911 HZXFNJFUVHGKEK-UHFFFAOYSA-N 376.243 4.165 0 40 GIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(Cl)c2ccccc21 59418672 CDUFUDYNTJFZSK-ISQHLFTMSA-N 385.850 4.434 0 40 GIAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccc(F)cc4)ccn3n2)cc1Cl 64774985 HEGCJRDZCPXMQB-UHFFFAOYSA-N 397.837 4.403 0 40 GIAB COc1cc(OC)cc(-c2nnc(Cc3nc(-c4ccccc4Cl)no3)o2)c1 65185405 KEZPVQNWSZGTIW-UHFFFAOYSA-N 398.806 4.048 0 40 GIAB COc1ccc2oc(C(=O)N3CCC(N(C)c4ccccc4)CC3)c(C)c2c1 70040655 GACGJOXRTBVVSZ-UHFFFAOYSA-N 378.472 4.491 0 40 GIAB CCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1cccc(Br)c1 72228973 KRCQJPCQCGPMEL-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB COc1ccccc1CN1CCC[C@H]([C@H](NC(=O)CC(C)C)c2ccccn2)C1 72330382 OWBSAKCTQZGDKT-RDPSFJRHSA-N 395.547 4.206 0 40 GIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCC1CCOCC1 72402575 ANIORLFFKYCLLS-INIZCTEOSA-N 386.319 4.048 0 40 GIAB Cc1cc(C)n(-c2cccc(C(=O)Nc3nc(-c4ccncc4)cs3)c2)n1 72406422 IKJCVJZRUGSBID-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB COc1ccc(-c2cc(Cl)nc(-c3ccc(OC)c(OC)c3)n2)cc1OC 78401311 BZSNCQYYHNOPMA-UHFFFAOYSA-N 386.835 4.498 0 40 GIAB Cc1cc(C(=O)N(C)[C@H]2CCCC[C@H]2N(C)C(=O)c2cc(C)oc2C)c(C)o1 95436610 BXWVZXHUZRBLDQ-BGYRXZFFSA-N 386.492 4.262 0 40 GIAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc([S@@](C)=O)cc2)c1 95947552 NXQOULYOWYBRDW-NDEPHWFRSA-N 395.528 4.468 0 40 GIAB CN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccsc1)CC2 96036979 SKJCGQGJUXARHU-UHFFFAOYSA-N 378.545 4.048 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1ccc2c(c1)OCCCO2 96230835 ISVXGFQEYZQSEO-IBGZPJMESA-N 392.455 4.145 0 40 GIAB COc1ccc2[nH]c(C(=O)NCCc3nc(-c4ccccc4)cs3)cc2c1 96232346 RXKUGLMBSPSIQW-UHFFFAOYSA-N 377.469 4.273 0 40 GIAB CCOc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccccc3)no2)cc1 98211298 VIZOXZIDOPZXEZ-UHFFFAOYSA-N 388.427 4.243 0 40 GIAB CCOc1cc(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC 101332996 WCECWPCLDCUPKK-KONPQCLYSA-N 375.509 4.437 0 40 GIAB COc1ccc(Cl)cc1C1=N/C(=C\c2cccc(Br)c2)C(=O)O1 103345234 PNCGMZQNWBRVEU-ZSOIEALJSA-N 392.636 4.456 0 40 GIAB O=C(CCc1ccccc1Br)NC[C@@H](O)c1cccc2ccccc12 206701677 SRFZQEFBAOLSFP-HXUWFJFHSA-N 398.300 4.385 0 40 GIAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1 222768040 NUNPUANWYGWFJS-HXUWFJFHSA-N 380.532 4.199 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1 223901735 SIGYTMWZKXNVFD-SFHVURJKSA-N 396.506 4.153 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1OC 223976662 GTJPEXODSQBVQH-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1C 224178604 UJIYFOBWDBMSRZ-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(C)cc1I 225034478 IKYSRYSESBZIKS-LBPRGKRZSA-N 395.240 4.099 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3ccc4ccccc4c3)ccc21 225121486 IEPQCOMIFFGOTO-UHFFFAOYSA-N 378.453 4.254 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1F 225231983 KMJZEUMKGZJHCN-UHFFFAOYSA-N 394.899 4.491 0 40 GIAB COC(=O)c1cc(NC(=S)NCc2cccc(OC(C)C)c2)ccc1Cl 225524060 RHLMATLHOBXUOJ-UHFFFAOYSA-N 392.908 4.400 0 40 GIAB Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1N1CCCC1=O 225813942 SNBPDUBBCOXIMG-UHFFFAOYSA-N 392.377 4.158 0 40 GIAB O=C(Nc1ccccc1OC(F)(F)F)c1cccnc1O[C@H]1CCSC1 252538261 MUDNHNMQBAROOP-NSHDSACASA-N 384.379 4.117 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)c1 257214335 CLPZXGVPSGQGFH-LJQANCHMSA-N 398.894 4.178 0 40 GIAB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)NC1=S 409077721 GOCRYJDNIGBIRX-ATVHPVEESA-N 386.904 4.387 0 40 GIAB Cc1nc2c(cc1C(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1)c(C)nn2C 576449161 LIVXGDKMHXOXHA-HXUWFJFHSA-N 380.467 4.386 0 40 GIAB O=C(CCC1CCCCC1)NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21 585111303 NPXYYTORPKEERA-NRFANRHFSA-N 381.520 4.022 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(C3CCC(F)(F)CC3)C[C@H]2C[C@@H]1OCC1CC1 2332242719 LGJUDLHSFJCBPP-YHELAOLJSA-N 393.522 4.448 0 40 GIAB CCC1=Nc2ccc(Br)cc2[C@H](c2ccccc2)N1CC(=O)OC 975194 HPGFBGDSTCAFDU-IBGZPJMESA-N 387.277 4.467 0 40 GIAB COC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 1058635 SDZJGLYVMUMZRN-UHFFFAOYSA-N 395.480 4.177 0 40 GIAB COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc(C)c1C 1102460 PBRZJTXLYULGCA-UHFFFAOYSA-N 381.881 4.439 0 40 GIAB COc1ccc(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)cc1OC 1237918 RSKUNMIEOPAQLU-UHFFFAOYSA-N 392.363 4.289 0 40 GIAB biogenic CC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCc2ccccc21 1337582 QDGCBSHGCXKSCP-NRFANRHFSA-N 384.487 4.128 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1 1364200 GBRSCSUKEJOUPE-LLVKDONJSA-N 375.400 4.096 0 40 GIAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1cccnc1Cl 2633467 ANOVICXKTFTTEU-UHFFFAOYSA-N 394.858 4.439 0 40 GIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(O)cc1 3303062 ASTRUHWYHGYZMI-UHFFFAOYSA-N 377.421 4.379 0 40 GIAB O=C(COC(=O)[C@H]1COc2ccccc2O1)c1ccc(C2CCCCC2)cc1 3308963 IDYBLBIVSCLOPO-JOCHJYFZSA-N 380.440 4.300 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NC1CCCCC1 3534521 ZXQIFLQSNGLWTD-UHFFFAOYSA-N 396.516 4.127 0 40 GIAB CCN(CCCNC(=O)C(=O)c1c(C)n(C)c2ccccc12)c1cccc(C)c1 4062698 RYTNASTWZONLLM-UHFFFAOYSA-N 391.515 4.011 0 40 GIAB CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1 4304934 JUIRUCLZVWIGRW-UHFFFAOYSA-N 382.407 4.287 0 40 GIAB CCCCN(C(=O)CCc1ccc(OC)cc1)c1nnc(-c2cccnc2)s1 4881798 MYQNGBYAMWZKKN-UHFFFAOYSA-N 396.516 4.375 0 40 GIAB O=C(NCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1 4934682 KQMNHEJQHXLCPU-UHFFFAOYSA-N 384.476 4.400 0 40 GIAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(C(C)C)cc1 5001254 GUWHHAVUNOPCJR-UHFFFAOYSA-N 381.476 4.307 0 40 GIAB COc1ccc(C2=NO[C@H](COc3ccc(Cl)c4cccnc34)C2)cc1OC 5390578 HHPNFRYYBDRYME-AWEZNQCLSA-N 398.846 4.477 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC 5430240 ZFHDTNXAMOOBFZ-HNNXBMFYSA-N 396.516 4.017 0 40 GIAB CCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(Cl)ccc2c1=O 5568392 MYBFQCWODQUDAF-UHFFFAOYSA-N 392.864 4.132 0 40 GIAB CCCCn1c(O)c(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccccc21 5737697 WCDYLSXKEPTWME-UHFFFAOYSA-N 384.863 4.091 0 40 GIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(Cl)cc1 6152907 ZGUMBTKNMAOPIB-UHFFFAOYSA-N 387.892 4.088 0 40 GIAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 6326818 TYDNILGMOIIZHO-YVLHZVERSA-N 385.441 4.182 0 40 GIAB Cc1sc(NC(=O)Cc2ccc3c(c2)OCCO3)nc1-c1ccc(F)cc1 6509440 ZGUBRXIRCXSBSH-UHFFFAOYSA-N 384.432 4.210 0 40 GIAB CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 6595722 WIDXBTCOBBHDRU-HKWRFOASSA-N 376.412 4.088 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1OC 7307186 VWVGEKJIIFKQRP-QFIPXVFZSA-N 397.496 4.080 0 40 GIAB Cc1sc2nc([C@@H](C)Sc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c2c1C 7674230 XYPIXRMJQWBDJL-SNVBAGLBSA-N 387.534 4.259 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 8041652 OYSHAMJBCWZJLF-SFHVURJKSA-N 380.488 4.336 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)COc1cccc2c1OC(C)(C)C2 8244363 RZIYGFACMGOOOQ-UHFFFAOYSA-N 382.485 4.047 0 40 GIAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2nc3ccccc3o2)CC1 8660571 LLJYTPWSTZHLBZ-UHFFFAOYSA-N 376.243 4.097 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1 8901292 BCTSPPGTARUYIQ-GOSISDBHSA-N 398.981 4.297 0 40 GIAB COc1cccc(-c2nn([C@@H](C)c3ccccc3)c(=O)c3nc(C)sc23)c1 8955920 IKNAXTDMBWVKEX-ZDUSSCGKSA-N 377.469 4.446 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1NS(C)(=O)=O 10361592 QPGSEYTXNCZRNB-UHFFFAOYSA-N 380.469 4.286 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)c1ccc(F)cc1Br 10880037 WQAPNWDYHIZZHR-UHFFFAOYSA-N 381.226 4.235 0 40 GIAB COc1cc(OC)c(C2=CCN(Cc3nc4ccccc4o3)CC2)c(OC)c1 11063130 FXGLXQUPWGRQMM-UHFFFAOYSA-N 380.444 4.143 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccc(Cl)cc2)n1)NC1CCCCC1 11835434 KCUXFPZLYDEWGT-UHFFFAOYSA-N 391.924 4.430 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)c1 12178912 MYJOXMFZJQNMTL-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc2ccccc2n1 12558143 FIOMHBGTNLCPJY-UHFFFAOYSA-N 393.446 4.230 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 12748826 ORGZPSGZHYEFTR-MRXNPFEDSA-N 377.444 4.401 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N(C)Cc1cccc(Cl)c1 12776611 KNACYFONHGVAGG-UHFFFAOYSA-N 384.911 4.138 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)c(C)c1 12820893 WIDKPJWJHITPMN-UHFFFAOYSA-N 383.473 4.087 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12873487 YYGBFUNTSKNURR-QGZVFWFLSA-N 389.499 4.312 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)C(=O)O1 12940257 MHOPRHRSRSOBNY-IAQYHMDHSA-N 389.864 4.036 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c(OC)c1 12944346 WIVQEHNDTBWSEK-BQYQJAHWSA-N 397.446 4.181 0 40 GIAB C[C@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)NC[C@H]1CCCO1 14246982 MVHZSXRMKXVASY-WMLDXEAASA-N 382.485 4.026 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC 15589832 GATMUNDZPBUNJZ-SFHVURJKSA-N 397.471 4.233 0 40 GIAB COc1ccccc1CNC(=O)c1sc(=S)n(-c2ccccc2C)c1N 17143719 VAWLYNOBSCQOKR-UHFFFAOYSA-N 385.514 4.098 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 19531436 LINIVIFYIFYCQL-ZDUSSCGKSA-N 382.382 4.053 0 40 GIAB CNc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)ccn1 19662505 GIICSWUDDTZFLM-KRWDZBQOSA-N 377.492 4.074 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)c2n[nH]nc2Nc2cccc(Cl)c2)cc1 21658310 RLXDNRGZRNKMLL-UHFFFAOYSA-N 390.896 4.332 0 40 GIAB Cc1cc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c(C)s1 24574099 NKNQTUFPEUVHKL-UHFFFAOYSA-N 377.819 4.274 0 40 GIAB CC(=O)N(c1nnc(SCc2nc(-c3cccs3)oc2C)s1)C1CC1 25049658 JHFSQTVZPUGFDK-UHFFFAOYSA-N 392.531 4.371 0 40 GIAB C[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(COc2cccc(F)c2)c1 26010770 NRJAHBPHJQJFAI-CQSZACIVSA-N 398.459 4.223 0 40 GIAB CCc1ccc2oc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)cc(=O)c2c1 27748156 CBQQRVKPAZFZDF-UHFFFAOYSA-N 378.359 4.402 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2oc3cc(C)ccc3c2C)N2CCOCC2)cc1 28287814 RHRYGIGTWUDZDC-NRFANRHFSA-N 392.499 4.161 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cccc(OC(F)(F)F)c1 31034664 YASYREPTRVHCOX-UHFFFAOYSA-N 387.741 4.191 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NS(=O)(=O)/C=C/c2ccccc2)C1 32632059 ILPSRNORGCYSTH-CONOYDDESA-N 398.528 4.217 0 40 GIAB Cc1cc(C(=O)OCc2csc(Nc3ccccc3)n2)c2c(C)noc2n1 32869376 XJPHVRCTPAKBRX-UHFFFAOYSA-N 380.429 4.397 0 40 GIAB C[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1nncn1C 32933479 VGODJUOPDMYFOM-ZDUSSCGKSA-N 386.908 4.252 0 40 GIAB O=C(NC1CCCCC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290480 LXTRKHLDHMYVEA-HNNXBMFYSA-N 378.476 4.041 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 35311664 ALZURDLNRXEGPN-MJGOQNOKSA-N 385.467 4.167 0 40 GIAB C[C@H]1CCc2nc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)sc2C1 36634499 HLDWTBHJEUCNTM-JTQLQIEISA-N 378.881 4.335 0 40 GIAB COC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1 40060270 PGVBFULPNXURBA-UHFFFAOYSA-N 385.420 4.304 0 40 GIAB COC(=O)C[C@H](NC(=O)Nc1ccccc1)c1ccc(OC(F)(F)F)cc1 40150512 SRJASKORZZDVNK-HNNXBMFYSA-N 382.338 4.011 0 40 GIAB CN(Cc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Br)cc1 44904687 KQNAXVFEZMBCRV-UHFFFAOYSA-N 388.714 4.064 0 40 GIAB CC(C)c1noc(CCCC(=O)NCc2ccc(CN3CCCC[C@H]3C)cc2)n1 46934923 OKJYYGWJQIPLPX-GOSISDBHSA-N 398.551 4.207 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](c1ccccc1)N1CCC(O)CC1 48279079 IIJPBOCPOFHASI-GOSISDBHSA-N 379.287 4.130 0 40 GIAB Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCOc2ccccc21 48279800 HNSWEKLPLXYADW-UHFFFAOYSA-N 385.261 4.207 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nn1 56908123 HTXQCRBGCFPVQI-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB COc1ccccc1[C@H](C)NCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 57290219 CVKKOXOCWWEAFX-INIZCTEOSA-N 396.487 4.416 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[C@@H](C)c2ccc(F)c(F)c2)c1C 57392023 QDAGJCGCGPQLKF-WCQYABFASA-N 378.419 4.008 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)C[C@@H]2C)cc1 57413242 ZTGUYPLHDXFMBN-INIZCTEOSA-N 394.906 4.389 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc[nH]1)N(CC(F)(F)F)c1ccc(Cl)cc1 57985811 WLGOPYLLKOWKHQ-MRXNPFEDSA-N 385.817 4.401 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccc(-n3cc(Br)cn3)c2)c1 58152834 CTHIOLBJNMDTEW-UHFFFAOYSA-N 384.233 4.090 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 59418674 CDUFUDYNTJFZSK-ZRDDSIGQSA-N 385.850 4.434 0 40 GIAB O=c1c2sccc2nc(SCc2ccccn2)n1Cc1ccc(F)cc1 71768731 AXVSXWKXAHRSID-UHFFFAOYSA-N 383.473 4.333 0 40 GIAB Clc1ccccc1-c1ccc(CN2CCN(C[C@H]3CCCO3)CC2)s1 72252891 VDUOFETVKIBJEW-MRXNPFEDSA-N 376.953 4.365 0 40 GIAB COc1cccc(CN2CCC[C@@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)c1 72330383 ZKHZGQPOXIOMLL-YKSBVNFPSA-N 395.547 4.206 0 40 GIAB CCc1ccc(CNC(=O)c2nn(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 72332539 GBQFEOFHHFTYJV-UHFFFAOYSA-N 397.478 4.187 0 40 GIAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)c1 72349482 BTVVCMGMXLHOSP-NRFANRHFSA-N 385.511 4.325 0 40 GIAB O=c1[nH]n(C2CCCCC2)c2c1[C@@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 95480508 UVJGLAKFWARUDX-MRXNPFEDSA-N 393.896 4.465 0 40 GIAB Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N)n1 95567045 LNGDQKGREFSTHB-UHFFFAOYSA-N 389.246 4.065 0 40 GIAB C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)CCc1ccc(Cl)s1 95972215 MABZMJVWXZKNJB-QWHCGFSZSA-N 386.945 4.238 0 40 GIAB c1ccc2c(c1)OC[C@H](c1nn3c(-c4cc5ccccc5o4)nnc3s1)O2 96193995 APPNNBCFKNMEQK-MRXNPFEDSA-N 376.397 4.112 0 40 GIAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(C)C 102893052 IRCVOKADMOJFFN-LJQANCHMSA-N 382.464 4.382 0 40 GIAB CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@]21C 118925682 KKWSHZSKHGWKNI-NXMKUDOLSA-N 376.537 4.137 0 40 GIAB O=C(c1cc(-c2ccc3c(c2)CCO3)no1)N1CCCSc2ccccc21 137189733 FNAPNCNXHSJHNA-UHFFFAOYSA-N 378.453 4.419 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H]([C@@H]2CC=CCC2)n2c1nc1ccccc12 216106683 IXIAVJMBTOLWCN-NSISKUIASA-N 395.503 4.260 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCCc1ccc(F)cc1 219681641 IWYUTWCAPMZAKY-ZDUSSCGKSA-N 380.257 4.105 0 40 GIAB CC(C)c1ccccc1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl 222496216 BNAAMWSDIISGJZ-UHFFFAOYSA-N 380.897 4.112 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccccc2)no1 223033758 OMTQGRSOXWFAOQ-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NCCOc1ccc2ccccc2c1 223647157 VNQHJMIEHQRPRA-UHFFFAOYSA-N 389.373 4.433 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1CCc2ccccc21 223855212 WSLAEVDFQWBPLH-DEOSSOPVSA-N 392.543 4.292 0 40 GIAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224230528 PBWBTKBUPXCHGH-RTWAWAEBSA-N 392.528 4.015 0 40 GIAB CC(C)c1ccc(OCC(=O)NCCc2ccc(F)cc2)c(Br)c1 224249620 CUQWGSPBWYWWNT-UHFFFAOYSA-N 394.284 4.449 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1 224685558 ZHZUYCNHJNNNTI-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 225101958 FJFQEGJBRBGKJW-UHFFFAOYSA-N 376.865 4.062 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225488110 QRDWVSDNWRJRLZ-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225687686 WFIUUSJWSFSMBE-LJQANCHMSA-N 389.421 4.370 0 40 GIAB CCCOc1ccc(NC(=O)[C@](C)(OCCC)C2CC2)cc1C(=O)OCC 225857930 HQFQVGFWZZWVKE-OAQYLSRUSA-N 377.481 4.186 0 40 GIAB S=C(NCCCc1ccccc1)Nc1ccc(I)cc1 243962675 SBAWVWBYXMWMNJ-UHFFFAOYSA-N 396.297 4.210 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)N[C@H]1C[C@H]2CC[C@H]1C2 250773733 XAPJBNBAXMBOHF-BHDSKKPTSA-N 397.331 4.175 0 40 GIAB O=C(CN1CCCCCC1)N1CCCC[C@H]1c1ncc(Cc2ccccc2F)o1 257213419 CHMWIPOCDUXMRW-NRFANRHFSA-N 399.510 4.334 0 40 GIAB Cc1ccc(C(=O)N2CCO[C@]3(CO[C@@H](c4ccccc4)[C@H](C(C)C)C3)C2)cn1 257236350 HBTJZDOSZDJHKF-FIXSFTCYSA-N 394.515 4.035 0 40 GIAB Cc1nccc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257258477 KUDMTEMNGPMHEM-INIZCTEOSA-N 377.444 4.123 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C 257259283 KXQLNWKFKGJCFI-AVRDEDQJSA-N 383.561 4.131 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260814756 NDYPPFRVIJOHAF-XMSQKQJNSA-N 376.541 4.474 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccoc5)C4)nn3c2)c1 306133484 MMZCVNMIPRQYMZ-HXUWFJFHSA-N 388.471 4.378 0 40 GIAB O=C(NCc1ccc(F)cc1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390831800 VAONDZZNCZDRAA-UHFFFAOYSA-N 398.404 4.195 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(-c2ccoc2)cc1 390832354 YWOVFRWABONTOR-UHFFFAOYSA-N 377.849 4.087 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(I)cc1F 408623437 UFNVUHRYBZGSLC-UHFFFAOYSA-N 389.595 4.265 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408703795 HFOLZKOOGJECBC-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB CCCCCOc1ccc(NC(=O)C(=O)NCc2ccccc2OC(C)C)cc1 408708511 JFTAOJBDXHVBCP-UHFFFAOYSA-N 398.503 4.298 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(C)c(C)c3)c(=S)o2)c1 409171078 XYPDHXUSDMZURY-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1ccc(-n2c(SC[C@H](C)O)nc3sc4c(c3c2=O)CCC4)c(C)c1 1188309423 IUVFIUCSCZZASV-ZDUSSCGKSA-N 386.542 4.026 0 40 GIAB CC(C)NC(=O)OC[C@H]1CCCCN1C[C@H](O)c1ccc(Cl)c(Cl)c1 1559816427 UEYUQVQYJATCAY-PBHICJAKSA-N 389.323 4.016 0 40 GIAB O=C(OCCF)N1CCC([C@H]2CCCCN2Cc2cc(F)ccc2F)CC1 2056225961 GHRKVQITMFYNDC-LJQANCHMSA-N 384.442 4.137 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 866619 KCUOVSVFHCHFRE-ZOVQAKDCSA-N 393.486 4.295 0 40 GIAB Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 877925 HXABJLHWUYAKEN-UHFFFAOYSA-N 384.526 4.157 0 40 GIAB COc1cccc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)c1OC 1018229 ASAYPVSTJQYMRG-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB CC(C)Sc1nnc2n(C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1239474 NGCNTDAOPFUYAH-UHFFFAOYSA-N 394.544 4.354 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)cc1 1362719 ZLYRWYISMYRYFG-HNNXBMFYSA-N 397.862 4.418 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3C)cc2oc1=O 2148807 RSXVOTUUCWMNMR-UHFFFAOYSA-N 380.440 4.485 0 40 GIAB biogenic Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)c1 2244929 VOWUPYRDZNHPGK-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 3399781 CQTIZUAMVJTCNI-UHFFFAOYSA-N 386.908 4.206 0 40 GIAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1 3483235 POZOZIKPXQDYJV-UHFFFAOYSA-N 377.396 4.188 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(Br)s1 4348423 FCDWUGURXDGWPB-UHFFFAOYSA-N 397.275 4.144 0 40 GIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(Br)s3)o2)c1 4479491 LCLKMTQLFFBLKA-UHFFFAOYSA-N 378.251 4.430 0 40 GIAB COc1ccccc1[C@@H](OC(=O)c1cccs1)C(=O)NCCc1ccccc1 4901399 HAMMKFPHCOADRP-HXUWFJFHSA-N 395.480 4.014 0 40 GIAB O[C@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccccn2)cs1 4914638 ATYYXAQYTSSQMS-ZBEGNZNMSA-N 382.411 4.212 0 40 GIAB COc1ccc(C(=O)[C@H](C)Sc2nnc(COc3cccc(C)c3)o2)cc1 5294334 UGVTWYSXOGWAKF-AWEZNQCLSA-N 384.457 4.329 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCSc1ccc(Cl)cc1 5469503 JILVZUGUSLXCTQ-HXUWFJFHSA-N 386.904 4.216 0 40 GIAB O=C(Cn1nnc(-c2ccccc2Cl)n1)N(Cc1ccco1)C1=CCCCC1 5470298 WAKYGZMVXWQZTQ-UHFFFAOYSA-N 397.866 4.073 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(F)cc1 6048306 LHIKHFRKCGBXIE-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)c1ccc2c(c1)OCO2 6612011 VTBGZBBIMDGNJR-UHFFFAOYSA-N 388.375 4.079 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)NCCCc3ccccc3)c(C)c2c1 7780013 CDOJMKOSUZVHCK-UHFFFAOYSA-N 395.455 4.046 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1Br 7807437 GXEBPAJGQWYVIO-AWEZNQCLSA-N 383.286 4.096 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)/C=C/c1ccccc1 7939903 RBBVIFKXCFVOKL-DHZHZOJOSA-N 388.261 4.207 0 40 GIAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1 7990667 QDIYVRVGVIPTIF-UHFFFAOYSA-N 384.461 4.406 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@@H]1c1cccs1 8320252 WQTFSXTXGPVTFB-GOSISDBHSA-N 380.517 4.326 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1F 8477709 KXEMHDNRBVYVGG-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NCCc1ccccc1 8770587 ITCQVSGNUPGYEJ-UHFFFAOYSA-N 380.473 4.068 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2ncnc2N1 8843530 UIOWAPCGSNKMMC-OAQYLSRUSA-N 388.471 4.434 0 40 GIAB CC(C)CCNC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9071412 MZUQKUCWJQTBCM-UHFFFAOYSA-N 377.488 4.286 0 40 GIAB O=c1cc(CN2CCCSc3ccccc32)nc2sc3c(n12)CCCC3 9417133 RBNTUPHVBOEXFG-UHFFFAOYSA-N 383.542 4.137 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1 9758357 ZFDDQVQEDZUEDU-FQEVSTJZSA-N 385.895 4.291 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NCc1ccc(F)cc1Br 10169211 GTFHSWATZQXHRP-UHFFFAOYSA-N 398.228 4.004 0 40 GIAB CC(C)n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1ccco1 10226618 HJFFLIWIPQYRFD-UHFFFAOYSA-N 378.404 4.128 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1 10863259 LVHLEUNQLZPXCE-KRWDZBQOSA-N 387.435 4.410 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccccc2F)C1 12183317 FCNURHAGHGRJLO-SJLPKXTDSA-N 375.513 4.008 0 40 GIAB COc1cccc(C(=O)Oc2ccc3cc(-c4csc(C)n4)c(=O)oc3c2)c1 12407120 HKGDDWADUYRSDT-UHFFFAOYSA-N 393.420 4.453 0 40 GIAB CN(Cc1nc(-c2ccc(F)cc2)no1)Cc1ccccc1N1CCCCC1 12557874 XJDOHPPEFWYXMW-UHFFFAOYSA-N 380.467 4.498 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CSc2cc(C)c3ccccc3n2)c1 12632291 BGRZEOQANKNNJE-UHFFFAOYSA-N 379.485 4.024 0 40 GIAB C[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1ccc2ccccc2c1 12870196 PGUSMZPCXQAFPV-KRWDZBQOSA-N 381.520 4.429 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@@H](C)c1cc2ccccc2o1 12916318 QYVPUDFZSICDGI-AWEZNQCLSA-N 387.439 4.295 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2sc(-c3ccccc3)nc2C)c1C 12941479 HCVDBYKHLMTTDC-UHFFFAOYSA-N 393.512 4.446 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(Cc2ccccc2)CC1 12983095 PSFIPVDGBIKICC-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(C(C)=O)s1)c1ccccc1Cl 13022125 JXMYRKPUVQQNBU-MRXNPFEDSA-N 378.925 4.417 0 40 GIAB COc1cccc(CN(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC 14076744 QSBWMPOVQKPSRL-FMIVXFBMSA-N 379.378 4.394 0 40 GIAB C[C@H](NC(=O)CCc1nc(-c2ccsc2)no1)C12CC3CC(CC(C3)C1)C2 14189369 FAEUGHBGARURTA-JHMRYYBSSA-N 385.533 4.452 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673210 PQKAHWRWGZUMFC-UHFFFAOYSA-N 393.274 4.414 0 40 GIAB COc1ccc(CCNC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1 14734119 YVEKLSAALBERRM-UHFFFAOYSA-N 379.456 4.058 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(C)Cc2ccc(C)cc2C)c1 15312841 UQPHBKMYSUFICB-JOCHJYFZSA-N 396.531 4.116 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c(OC)c1 16944793 NMJXVGLGCWJZMQ-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 17992277 OJVSCPAUXSSXCX-YSGRDPCXSA-N 377.440 4.140 0 40 GIAB Cc1nc([C@H]2CCCCN2C2CCCC2)ncc1C(=O)NCc1ccc(F)cc1 19764684 ZSDNLFULSWTEFC-OAQYLSRUSA-N 396.510 4.324 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)ccc1OC(C)C 20112243 JDUYRGZUQGHOSX-SFHVURJKSA-N 385.504 4.491 0 40 GIAB CC[C@H](NC(=O)CSc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20485763 RUPZGDPHUKYOLV-KRWDZBQOSA-N 375.490 4.072 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1 23126348 OTDKZGIMYKFYCG-UHFFFAOYSA-N 375.453 4.072 0 40 GIAB CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)[C@H]1CCCc2ccccc21 23262172 LGCXJSDLCJGUHH-INIZCTEOSA-N 398.812 4.057 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(O)c3oc4ccccc4c3n2)cc1 24821559 KGUPIFFAZYXCED-KRWDZBQOSA-N 375.428 4.427 0 40 GIAB CCCN1CCN(CC(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)CC1 25539834 OCEXHADHNOWMBG-UHFFFAOYSA-N 397.588 4.421 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccnc1Sc1ccccc1 27336316 QEGRWFZEPFQKJX-IBGZPJMESA-N 393.512 4.393 0 40 GIAB CCCn1c(NC(=O)c2cc(C)nc3c2c(C)nn3CC)nc2ccccc21 28243349 YPPLSIUGKYVQOW-UHFFFAOYSA-N 376.464 4.080 0 40 GIAB CCOc1cccc(C(=O)Nc2c(C)nn(Cc3cccc(OC)c3)c2C)c1 32610111 JRSNDYKMZQDXRZ-UHFFFAOYSA-N 379.460 4.208 0 40 GIAB COc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCCCC2)cc1 36345093 SSHDGSVLXLZUPS-QHCPKHFHSA-N 391.515 4.167 0 40 GIAB CC(C)c1csc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)n1 40086826 IQWNVTZIZZJVJY-UHFFFAOYSA-N 385.533 4.076 0 40 GIAB C[C@H](NC(=O)Nc1ccc(Br)cc1Br)c1ccccn1 40098238 ZAXCPECSYXAYBW-VIFPVBQESA-N 399.086 4.489 0 40 GIAB Cc1nc2nc(N3CCCC3)nc(O)c2c(=S)n1-c1ccc2ccccc2c1 40386965 KSNMKMCIPGJSQW-UHFFFAOYSA-N 389.484 4.312 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](C)c2ccc(OCc3cccnc3)cc2)cc1 45744539 QHNVUVGKRRPIMQ-QGZVFWFLSA-N 382.485 4.009 0 40 GIAB O=c1c(Cl)c(N2CCc3sccc3C2)cnn1-c1ccc(Cl)cc1 51621444 VWNVSSQZKDUDHM-UHFFFAOYSA-N 378.284 4.164 0 40 GIAB Cc1nc2cc(F)cc(C(=O)NCCOc3ccc4ccccc4c3)c2nc1C 58413118 PZAXZOOYOZTSGS-UHFFFAOYSA-N 389.430 4.348 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)c2cc(C3CC3)nc3ccccc23)c1C 58427106 ZIZZCTUKOOROKT-UHFFFAOYSA-N 375.472 4.405 0 40 GIAB Cc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2C)c1 59502334 MXHCBOMYMIUPOM-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB COC(=O)c1cc(OCc2ccc(F)cc2Cl)c2cc(OC)ccc2n1 65033244 OPAUWCKDISMXLG-UHFFFAOYSA-N 375.783 4.402 0 40 GIAB Cc1ccc(Cn2c(=O)n3nc(-c4cccc(F)c4)nc3c3ccccc32)cc1 65502082 PINYWMKTIPNRNU-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)c1ccc(Cl)c(Cl)c1 70636415 JVDFOALGRNTPRB-HNNXBMFYSA-N 378.177 4.173 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCCc2cccs2)cc1Cl 71116177 IEOONGOEFMQIAP-UHFFFAOYSA-N 375.881 4.163 0 40 GIAB Cc1cc(-c2nn3c(CN4CCCCCC4)nnc3s2)c2ccccc2n1 71260619 AYSINSNTDDYVMK-UHFFFAOYSA-N 378.505 4.085 0 40 GIAB O=C(NCCc1cccc(F)c1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 71793237 CTSWOXPBKBVUCG-UHFFFAOYSA-N 381.426 4.002 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 71980428 XDTSIYGGWVEKFR-CZDRUDQFSA-N 379.884 4.198 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N3CCCCC3)nc2)cc1 72216081 WIVYQGYUJFLBOO-NRFANRHFSA-N 399.560 4.296 0 40 GIAB COc1ccc(NC(=O)Nc2ccccc2-c2nc(-c3ccoc3)n[nH]2)cc1 72312837 AWEYVNDPRJTGIG-UHFFFAOYSA-N 375.388 4.384 0 40 GIAB COc1ccc(C2=NN(C(=O)C(C)(C)C)[C@H](c3cccc4nccnc34)C2)cc1 72314694 WPFDQNOQDWBLGE-FQEVSTJZSA-N 388.471 4.362 0 40 GIAB O=C(c1cccc2ncccc12)N1CCC(c2ncncc2-c2ccncc2)CC1 72334738 JNOIOFUISZQBGU-UHFFFAOYSA-N 395.466 4.107 0 40 GIAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)n1 72356178 DSMLMKMNAQBQOQ-SFHVURJKSA-N 394.906 4.377 0 40 GIAB COc1ccc(CN2CCC[C@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc1 72398575 PLQGSVHFEFTNAQ-UGKGYDQZSA-N 395.547 4.206 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(N2CCCC2)nn1 77099881 FANGXEVRWIZSQX-UHFFFAOYSA-N 386.499 4.029 0 40 GIAB COc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c1F 95976760 AFBRBIYJPZBOPD-UHFFFAOYSA-N 399.809 4.387 0 40 GIAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12C[C@H]2c1ccccc1 103685557 PYWFUMYQCCIDME-OUUBHVDSSA-N 375.855 4.435 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 216390422 VCEFWDUQWPSURD-FQEVSTJZSA-N 384.451 4.248 0 40 GIAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)[C@H]3C[C@H]4C=C[C@H]3C4)C2)n1 220814246 GFNNQHQKCPKIRA-DMUMMCEESA-N 377.488 4.038 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(OC)c3)N21 222656919 YQLIDUXUGISXPR-OAUYIBNBSA-N 389.908 4.429 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1cccc2ccccc12 223552334 NHLMTXRKAXSIKC-OAQYLSRUSA-N 379.456 4.201 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223761148 NCFSROXRQHZLFS-DYESRHJHSA-N 384.495 4.090 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)cc1 223779066 PKDZZOCILVWOSB-WOJBJXKFSA-N 378.501 4.089 0 40 GIAB COc1ccc(CCCNC(=S)Nc2cccc(OC(C)C)c2)cc1OC 225628313 AXJSQWQMNKMABN-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB Nc1nnc(-c2cc(Cl)c(OCc3ccccc3)c(Br)c2)o1 226341888 OMPROUVJHBQENN-UHFFFAOYSA-N 380.629 4.314 0 40 GIAB C[C@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 245224847 GMWCFWKGMYONFA-PQOLQOBRSA-N 395.568 4.466 0 40 GIAB Cc1noc(C)c1-c1ccc([C@H]2CCCN(C(=O)Cc3ccccc3F)C2)nc1 257225958 FIPCFAYCDJKRTQ-IBGZPJMESA-N 393.462 4.441 0 40 GIAB Cc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@@H]3Cc2ccccc2)s1 257231834 GIISHVIDXNMSHO-MRXSCTINSA-N 395.572 4.116 0 40 GIAB Cc1cc(C)cc(OCCNc2ncc(C(=O)O)c(CCc3ccccc3)n2)c1 257342197 ZNNCDULFVPYBPN-UHFFFAOYSA-N 391.471 4.068 0 40 GIAB CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 408617365 AKVLJLAMKMRYIC-UHFFFAOYSA-N 375.881 4.061 0 40 GIAB CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)c2ccccc21 409198377 FCFBDFIEQKGTJI-XNTDXEJSSA-N 388.261 4.373 0 40 GIAB CN(C[C@H]1C[C@@H](O)C1)C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 626365437 LBMTUPCYEZOPNW-JNSHFYNHSA-N 395.381 4.127 0 40 GIAB O=C(c1cnc[nH]1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643569953 WCJGGRRNDAXZTA-UHFFFAOYSA-N 394.519 4.149 0 40 GIAB Cc1ccc2c(c1)SCCCN2Cc1ccc(OCCN2CCOCC2)cc1 1659932679 CRPFJASSUSFUTJ-UHFFFAOYSA-N 398.572 4.208 0 40 GIAB O=c1nc2n(nc1-c1ccccc1)[C@H](C(Cl)(Cl)Cl)Nc1ccccc1-2 101892628 HPLZZOISYGDLLC-MRXNPFEDSA-N 393.661 4.267 0 40 GIAB O=C(CCc1nc(-c2ccco2)no1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 29704501 FLEAKZCTLDJKRN-HXUWFJFHSA-N 399.450 4.437 0 40 GIAB CCCC(=O)Nc1sc(C(=O)Nc2ccc(C)cc2C)c(C)c1C(=O)OC 871505 YWCFKSLWSKMISR-UHFFFAOYSA-N 388.489 4.451 0 40 GIAB Cc1cc(OCc2ccc(C(=O)NC3C[C@@H]4CC[C@H](C3)N4C)o2)ccc1Cl 2794243 RHJNYOSLLOZYHL-MQVJKMGUSA-N 388.895 4.175 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccc(C)cc4)C3)n2)c1 1362515 MFHCXWXOROLDDF-QGZVFWFLSA-N 392.459 4.465 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)OC1CCCCC1 1703552 JAOSJNXZQWDHAH-UHFFFAOYSA-N 380.510 4.179 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@@H]([C@H](O)C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2O 4804010 HTYHKJJOVXZDHV-VHVVVROESA-N 388.470 4.108 0 40 GIAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)c1 4847710 BFKKHFBFDIEKIX-OAQYLSRUSA-N 399.539 4.017 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 6323627 UNBLKDJXEQTQJP-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 8434705 PQHPQZFNEMCYEU-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccc(Br)cc1 629686 FJAHURBJWXAHQK-UHFFFAOYSA-N 393.244 4.411 0 40 GIAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2)cc1 28527167 MYUODZSJKSLCBT-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CC1 12585133 HACAQXZSLOUHGD-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)ccc21 12596849 VXFPBNDFZJWFCW-NSHDSACASA-N 392.286 4.342 0 40 GIAB COc1ccc(CN(C)C(=O)c2cnc(SC)n2-c2ccccc2)cc1F 24582408 MLNUWHIPJAOHHD-UHFFFAOYSA-N 385.464 4.014 0 40 GIAB CCOC(=O)c1c(NC(=O)CN2c3ccccc3C[C@H]2C)sc2c1CCCC2 3288025 AXZQVZBATBIPAU-CQSZACIVSA-N 398.528 4.193 0 40 GIAB CCOc1ccc(OC[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 24843933 VBBRGCIEXJORDO-HXUWFJFHSA-N 392.451 4.135 0 40 GIAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 20112792 JWBATPMNYOQAST-SNVBAGLBSA-N 390.288 4.050 0 40 GIAB Cc1cccc(-c2cc3ncc4c(n3n2)C[C@@H]2CC[C@@H]4N2Cc2cnc(C)n2C)c1 100141203 WKMGNORSHHVILW-AVRDEDQJSA-N 398.514 4.008 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)cc1 57477251 XHPMBHQKTPSREO-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)cc1 27662003 RUAQXHWKJZWHAP-UHFFFAOYSA-N 392.455 4.345 0 40 GIAB O=C(Cc1csc(Cc2ccccc2)n1)Nc1cccc(Cn2ccnc2)c1 25180694 RAMUVTMKUCBSKZ-UHFFFAOYSA-N 388.496 4.160 0 40 GIAB COc1ccc(Br)c(NC(=O)c2ccc(Br)o2)c1 58217689 AQLQBJOFXVBTKO-UHFFFAOYSA-N 375.016 4.066 0 40 GIAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CCCSc1ccccc1Cl 58356718 KYCOXOIAUZISGZ-CQSZACIVSA-N 398.981 4.163 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NO[C@H]1CCCCO1 58419287 JAHKFDTUJFMTJL-FQEVSTJZSA-N 377.444 4.036 0 40 GIAB O=S(=O)(Nc1ccccc1-c1cccs1)c1ccc2c(c1)OCCCO2 10512314 RMPWGUWGSRMENU-UHFFFAOYSA-N 387.482 4.377 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3c(C)noc3n2)cc1 10641709 HCRYQGNFRDKWAC-UHFFFAOYSA-N 387.395 4.488 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1F 2329916 NJQCAGWYNWREQQ-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 2414266 BHKWJVFKKIJCES-ZDUSSCGKSA-N 390.443 4.120 0 40 GIAB FC(F)(F)CCOCc1nn(C2CCCC2)cc1I 408717266 XTEBKLGIWCXCLU-UHFFFAOYSA-N 388.171 4.072 0 40 GIAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC1CCCCC1 12806889 GQJAOEKDIGNANH-UHFFFAOYSA-N 399.491 4.103 0 40 GIAB Nc1nc(N)nc(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1 3424041 XCLYAYOVJZKQGU-UHFFFAOYSA-N 391.498 4.454 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Br)cc1 12988339 AXOLZMAGZMAYNK-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB c1coc(Cn2c(SCc3cc(-c4ccco4)on3)nnc2N2CCCC2)c1 12988625 HBHWMJHVJIJCLR-UHFFFAOYSA-N 397.460 4.060 0 40 GIAB Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c2ccccc2n1 12907107 RGLINOZMCRCMGN-LLVKDONJSA-N 379.485 4.081 0 40 GIAB COc1cc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc(OC)c1OC 20015969 MPJURCSDKKGYFX-HNNXBMFYSA-N 383.488 4.011 0 40 GIAB O=C(CCCC(=O)OCC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 4179151 XVSVDJNAUHNNRX-UHFFFAOYSA-N 393.361 4.240 0 40 GIAB CN1/C(=C\C(=S)NC(=O)[C@]2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21 13879034 PWUVMNOALDAPDY-GQPJMJRUSA-N 383.344 4.325 0 40 GIAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC(Nc2ccc(F)cc2)CC1 65565668 IRMCEUCPYAXTQC-UHFFFAOYSA-N 383.398 4.337 0 40 GIAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1c(=O)oc2ccccc21 14181898 HVYXCAKHRAVUGK-MRXNPFEDSA-N 388.423 4.373 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)/C=C/c1ccccc1F 6603060 WVIDLXUJJUFDTE-FMIVXFBMSA-N 385.435 4.327 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C(F)(F)F)cc1 6779091 APNVAMZMNNDVJF-INIZCTEOSA-N 382.357 4.238 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nnc1-c1ccco1 14861261 NNEAYNSUALAPPG-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB CCOc1cccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)c1 6811493 YXSJCYPYVLCOID-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB CCCCn1c(O)c(C(=O)NCc2ccccc2Cl)c(=O)c2ccccc21 5898092 XZPFOEOGBLPODO-UHFFFAOYSA-N 384.863 4.091 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccccc1-n1ccnc1 22533690 VXIFNOQJMAWBBP-QHCPKHFHSA-N 385.467 4.499 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C/c3cc(OC)ccc3OC)C2=O)cc1 5967546 IVYBVOOPDLWJMW-LDADJPATSA-N 385.441 4.343 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)cc1 18249517 UCAPDGIKEBOYJR-UHFFFAOYSA-N 375.457 4.206 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1c(F)cccc1F 7007515 DQZNJYZMADCLKS-UHFFFAOYSA-N 385.341 4.352 0 40 GIAB CN(C)CCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 7542921 YYDXKQITSRYSKA-MRXNPFEDSA-N 396.922 4.162 0 40 GIAB Cc1nc(-c2cc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)n(C)c2)cs1 16170890 KLBDNFVKDZPNCX-GFCCVEGCSA-N 393.468 4.367 0 40 GIAB Cc1nc(SCC(=O)c2ccc3c(c2)CC(=O)N3C)c2c(C)c(C)sc2n1 7833055 MWRWJQWSYGOEAB-UHFFFAOYSA-N 397.525 4.110 0 40 GIAB COc1ccc(C(=O)N2CN(Cc3ccccn3)Cc3c2sc(C)c3C)cc1 19880827 FRLXNNUXMUJLGJ-UHFFFAOYSA-N 393.512 4.389 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3)C2)cc1 95456652 SLFHYWTZUDFWKR-UHFFFAOYSA-N 379.847 4.074 0 40 GIAB CSc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 79067585 YXUVHWQZPXXGIJ-ZIAGYGMSSA-N 379.526 4.366 0 40 GIAB NC(=O)CCN(C(=O)c1cc2c(s1)-c1ccccc1CC2)c1ccccc1 95946743 NJUPKUIIVDPSCX-UHFFFAOYSA-N 376.481 4.036 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1nc(-c2cccs2)cs1 24691502 AJFOEDQBSIJABU-UHFFFAOYSA-N 396.497 4.000 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nnc(NC3CC3)s2)c2ccccc2S1 9954728 OJEJQCWCALIFDR-LLVKDONJSA-N 392.575 4.122 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 409103242 GBUZASLMESDAHZ-UHFFFAOYSA-N 381.505 4.035 0 40 GIAB Cc1nc(C(C)(C)C)sc1C(=O)Nc1cccc(C(=O)N=c2cc[nH]cc2)c1 505724423 CERITXGWUQLFLS-UHFFFAOYSA-N 394.500 4.071 0 40 GIAB Cc1ccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)c(C)c1 408622033 AFAPMZJTMAJBAG-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB CCCOc1ccccc1CCCNC(=O)[C@@H](CC)Oc1ccccc1OC 219563783 AYVBVIOKRXQMLB-LJQANCHMSA-N 385.504 4.390 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)/C=C/c3ccco3)sc2c1 32118806 XAOFKOPFAAHKKB-CSKARUKUSA-N 385.514 4.180 0 40 GIAB CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc3ccccc3c2)cc1 225048486 LBZRHVHBCLKACY-UHFFFAOYSA-N 383.469 4.232 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 136529368 DPVPNSZPDJJPTG-IRXDYDNUSA-N 394.858 4.356 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222802752 SFNNOKHNJPFXIZ-UHFFFAOYSA-N 399.878 4.383 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2ccc(F)cc2)CC1 223012977 ICGSZJFGFZZMOP-FQEVSTJZSA-N 390.886 4.294 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCSCc2ccco2)ccc1Cl 225594277 GZRGQDFRDGPRHA-UHFFFAOYSA-N 398.937 4.330 0 40 GIAB CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc2ccccc2c1 225060592 UUOJDYQCGHTWAH-UHFFFAOYSA-N 383.469 4.150 0 40 GIAB CCn1cc(C2CCN(Cc3csc(-c4cccc(C(=O)O)c4)n3)CC2)cn1 574163894 DCNRVMYVOIBJFO-UHFFFAOYSA-N 396.516 4.104 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)NCc1cccc(C(F)(F)F)c1 223441447 LPFGEJBGQQVWFZ-UHFFFAOYSA-N 381.778 4.118 0 40 GIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 225649035 DBFYVWRHVIHFCV-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccsc3)C2)cc1OC 95116102 ZICUMLJFJWKSKM-MRXNPFEDSA-N 382.441 4.350 0 40 GIAB O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)c1c(F)cccc1Cl 96121547 ISLQHRRBSOFENO-UHFFFAOYSA-N 389.780 4.003 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)COc3ccccc3C(C)(C)C)n2)c1 95482481 JRPNXBCDCBDDRT-UHFFFAOYSA-N 379.460 4.038 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257310983 UHKRTERBNIBJCC-LJQANCHMSA-N 398.409 4.286 0 40 GIAB CCc1n[nH]c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)c1C 257235913 HABNUSIMPAWXBL-LJQANCHMSA-N 396.466 4.366 0 40 GIAB CO[C@@H](CNC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1cc2ccccc2o1 253473614 WSSAHNAQZQNYLV-NRFANRHFSA-N 393.418 4.090 0 40 GIAB CC(C)CC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(N)=O)CC1 585166506 VIPKBTGTGCFYHX-UHFFFAOYSA-N 378.516 4.036 0 40 GIAB Cc1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1-n1cnnn1 58894654 MPHUMGJJFATTEW-NSHDSACASA-N 391.262 4.160 0 40 GIAB CCN(Cc1csc(C)n1)[C@@H]1CCOC2(CCN(c3ccccc3)CC2)C1 1615190273 FTDIUFOYCWLHPK-OAQYLSRUSA-N 385.577 4.492 0 40 GIAB Cc1cccc2[nH]c3c(N4CCN(C/C=C/c5ccccc5)CC4)ncnc3c12 2234611 RNIBYUMOXHANHX-UXBLZVDNSA-N 383.499 4.255 0 40 GIAB CC[C@]1(c2ccccc2)NC(=O)N(Cc2csc(-c3ccc(C)cc3)n2)C1=O 5226407 CYPNGKQUMALKOP-JOCHJYFZSA-N 391.496 4.476 0 40 GIAB Cc1nc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(Cl)cc1Cl 5845107 RTCGEEYNQAPOEJ-UHFFFAOYSA-N 390.226 4.041 0 40 GIAB COc1cccc(CCC(=O)N2CC[C@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)c1 12088218 IKIXZYAZMXJZMR-FQEVSTJZSA-N 389.499 4.342 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(F)c3C)o2)c1 13897215 QMHMBQSRDBQWMK-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Br)cc1 14254791 OSXQWIHMYNAPJS-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(Cl)c2C)CC1=O 14495072 BIVYHURYGXCVNS-GFCCVEGCSA-N 393.270 4.302 0 40 GIAB Cn1c(-c2ccc(F)cc2)cnc1NC(=O)c1ccc2c(c1)ncn2C1CC1 19714344 AHDNRIINGUAWIO-UHFFFAOYSA-N 375.407 4.163 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccc3nc(NN)sc3c2)cc1Cl 226311457 GJYZMOBAJZCNJA-UHFFFAOYSA-N 383.260 4.150 0 40 GIAB Cc1ccc(COc2c(Cl)cc(CCC(N)=O)cc2Br)cc1 226342095 RMMONCKMTWPOED-UHFFFAOYSA-N 382.685 4.408 0 40 GIAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 6597746 UGQJKJADJLSDPO-UHFFFAOYSA-N 396.516 4.304 0 40 GIAB Cc1ccc(N2CCC([C@@H]3CCCCN3Cc3cc(F)ccc3F)CC2)nn1 2056225264 HEVIKONYKPRJHM-NRFANRHFSA-N 386.490 4.334 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1OC 2603016 KCICWBIXEGUUKB-UHFFFAOYSA-N 383.473 4.027 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@@](=O)C3)c(C)c1 2724961 HSSSRTNZLNMMOJ-MHZLTWQESA-N 399.903 4.157 0 40 GIAB COc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12 4100401 RPIKGMMXQXBQBM-UHFFFAOYSA-N 382.514 4.241 0 40 GIAB aggregator CNC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C)c1C 5144956 IQJSLIOXNYMVBB-UHFFFAOYSA-N 378.497 4.495 0 40 GIAB Cc1csc(NC(=O)[C@@H]2CCCc3sc(NC(=O)c4ccccc4)nc32)n1 9072290 MPPOAAAYGFLFFQ-CYBMUJFWSA-N 398.513 4.219 0 40 GIAB O=C1C[C@@H](c2ccc3c(c2)OCO3)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15082140 YJZUJSRKAXGJEV-ZDUSSCGKSA-N 393.420 4.316 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1cnc2c(sc3cccc(F)c32)c1=O 17135787 ZFUNAIZCPHTZJF-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3cc(C)cc(C)c3)cc21 17286551 VROILWNKVIYHDF-UHFFFAOYSA-N 386.517 4.048 0 40 GIAB O=C(NCc1cc(-c2ccoc2)cs1)C(=O)Nc1ccc(F)c(Cl)c1 1775969677 GDMGSLITCGJSAH-UHFFFAOYSA-N 378.812 4.056 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 207996898 DJCLFRQDZSTCJE-OAGJVSPASA-N 395.846 4.028 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 30011795 ZRUXUTOBFXENMY-CQSZACIVSA-N 398.509 4.140 0 40 GIAB CCc1c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cnn1C(C)(C)C 40151976 ZNZSIIVNOJAMAP-UHFFFAOYSA-N 380.448 4.298 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 40127986 NMURSALOISCBLE-UHFFFAOYSA-N 392.459 4.353 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1cncc(Br)c1)c1nc2ccccc2[nH]1 40146167 SJKDNRGRUKLXLO-MEDUHNTESA-N 387.281 4.238 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cn1 40142428 KQTFZLJVOYLUEG-UHFFFAOYSA-N 375.476 4.243 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Nc2cc(C(=O)N(C)C)ccc2C)cc1 40121227 KXLHKLYPIOUTAW-HXUWFJFHSA-N 381.476 4.074 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)Nc2cccc(Cl)c21 20727441 JWHVTUREXKYIHZ-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB COc1ccccc1NC(=O)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 646264 NKXSAAAEKLRIMO-MRXNPFEDSA-N 388.729 4.158 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1 870339 AAUQSFNQRGPDSV-CYBMUJFWSA-N 378.501 4.246 0 40 GIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)C2CC2)s1 1365925 DKNJJTLHTWTBIJ-OAHLLOKOSA-N 388.455 4.100 0 40 GIAB COc1cccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 1972571 GIKMWFTWWSIDSJ-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB Cc1ccc2c(c1)c1ncnc(N3CCN(C/C=C/c4ccccc4)CC3)c1n2C 2201937 BKTVEQMNMYWKIW-RMKNXTFCSA-N 397.526 4.265 0 40 GIAB Nn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 2335772 MWENIVYSXXPDDT-UHFFFAOYSA-N 395.713 4.367 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3221176 MCOWTXGWPQQRPN-UHFFFAOYSA-N 379.165 4.121 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1Cl 3376602 MORQRZXNVYFBLN-UHFFFAOYSA-N 393.870 4.409 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CCCCCC1 3464529 USDKJJWXGQHOTB-UHFFFAOYSA-N 380.514 4.352 0 40 GIAB CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1 4090937 XJKCXJPCQGVDKV-DHZHZOJOSA-N 387.892 4.215 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1c[nH]c2ccccc12 4138524 SCQRNGOOBIFFJF-UHFFFAOYSA-N 391.500 4.486 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1 4166049 YXQQNUVEWLIZBK-QHCPKHFHSA-N 391.854 4.347 0 40 GIAB CCCCc1ccc(NC(=O)c2cccn(OCc3ccccc3F)c2=O)cc1 4326065 LYRPWLYTJPTUNH-UHFFFAOYSA-N 394.446 4.211 0 40 GIAB Cc1ccc2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2n1 4745047 HRDRYLKPZXOVMB-UHFFFAOYSA-N 378.247 4.073 0 40 GIAB Cc1cccc(C(=O)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCC2)c1 4878408 ALTYTSOSRRHBID-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccccc1C(=O)c1ccccc1 5090569 FRFASKHTRNRMMG-UHFFFAOYSA-N 398.418 4.194 0 40 GIAB O=C(/C=C/c1cccs1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 5200067 DZPXFEZTZPMJOK-GQCTYLIASA-N 382.407 4.255 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(c1cc(C)on1)C3=O 5322106 MJTDVNCWYWXULQ-LJQANCHMSA-N 390.370 4.287 0 40 GIAB Cc1ccc(NC(=O)CN2CCC(c3nc4cc(C)ccc4[nH]3)CC2)c(C)c1 5625950 GESJCCYMXCXDBY-UHFFFAOYSA-N 376.504 4.306 0 40 GIAB COc1ccc(NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1 5939200 HOCVZTQOCSFRGK-UHFFFAOYSA-N 381.457 4.027 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2cccc(O)c2)cc1 6679052 ZWNJSFAIHDFWSJ-LIRRHRJNSA-N 379.485 4.358 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cs2)c1 6680776 GYMAPSNQSXWCSW-UHFFFAOYSA-N 392.546 4.182 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 7382527 PLFRLMGDYAOJPV-LJQANCHMSA-N 390.886 4.294 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1c[nH]c2c(c(C)nn2-c2ccccc2)c1=O 7424073 SSEAFDQXXJGJAG-UHFFFAOYSA-N 392.846 4.236 0 40 GIAB C[C@H](NC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2 7735826 GUSIAVFTJDHDJS-INIZCTEOSA-N 387.435 4.180 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc2c(s1)CCCCC2 8014683 LIUUXTOLDKMFFM-UHFFFAOYSA-N 376.909 4.381 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(Cc3cccs3)n2C2CCCCC2)C(=O)O1 8338438 YROJZZCLROJYDS-SWLSCSKDSA-N 377.535 4.232 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)CSc2nnc(C3CC3)n2C)C(C)C)cc1 8474273 ADICBOOOPZKAGX-IBGZPJMESA-N 386.565 4.422 0 40 GIAB COc1ccc(-c2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc2OC)cc1 8754005 KOKMYMIGSXRYMK-QFIPXVFZSA-N 391.423 4.149 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc2noc(-c3ccccc3)c2c1 9306697 DVMIFAAVROEXSJ-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB O=C(NC1CCCCCC1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 9577032 YIKRVFMVIARREH-IBGZPJMESA-N 395.547 4.178 0 40 GIAB Cc1[nH]c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc1Cc1ccccc1 9946643 KGANARLBGUJBCY-QGZVFWFLSA-N 391.540 4.374 0 40 GIAB CCc1cccc(C)c1NC(=O)CN1CCCc2c(C(=O)NC(C)C)cccc21 10132519 VKYCQVBSYWGWCW-UHFFFAOYSA-N 393.531 4.087 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NOCc3ccccc3)cc12 10318957 PAXSFKVTLXQHHW-UHFFFAOYSA-N 381.432 4.396 0 40 GIAB COc1ccc(-c2cc(NC(=O)c3cnn(C)c3C)ccc2OC(F)F)cc1 10321389 ZMXNRIKKTGIFNB-UHFFFAOYSA-N 387.386 4.258 0 40 GIAB CCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)sc2cccc(Cl)c21 12180921 YMDDDRLTPYVTBW-CZIZESTLSA-N 376.865 4.134 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OC)c(C)c1 12444042 KBIPBAFALKJHIZ-UHFFFAOYSA-N 396.466 4.427 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1ccc(-c2ccccc2)cc1 12484418 LUVDNTQKLZLQDA-UHFFFAOYSA-N 384.435 4.266 0 40 GIAB aggregator Cc1nc(C(=O)N(C)Cc2ccc(C(C)(C)C)cc2)nn1-c1ccc(F)cc1 12771343 ALQLSZUSXRKKMD-UHFFFAOYSA-N 380.467 4.285 0 40 GIAB COc1cc(NC(=O)c2csc(-c3cccs3)n2)cc(OC)c1OC 12792690 DPKHQLXWKMTAOX-UHFFFAOYSA-N 376.459 4.150 0 40 GIAB CCC[C@H](NC(=O)Cn1c(S)nnc1-c1cccc(C)c1)c1ccccc1 12976071 ZFYQTRHEADOZDG-SFHVURJKSA-N 380.517 4.200 0 40 GIAB CC(C)c1ccc([C@H](C)NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1 13021859 LRZYUSWOTWZYCG-KKSFZXQISA-N 380.488 4.419 0 40 GIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)CCC4CCCC4)CC3)n2)cc1 13023201 HDYIAYQOSNYLLY-GOSISDBHSA-N 396.535 4.221 0 40 GIAB CC[C@@H](C)C(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 13023500 SFYMROXXJWBCMN-CQSZACIVSA-N 386.517 4.181 0 40 GIAB CCOc1ccc(NC(=O)c2cnc(Nc3nc(C)c(C)s3)nc2C)cc1 13610733 ISLBSCHBDCWOCB-UHFFFAOYSA-N 383.477 4.253 0 40 GIAB CN(C)c1ccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1 13956983 PTQINRWHAHUUPE-UHFFFAOYSA-N 385.880 4.151 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)cc1 14215676 WSDVSWVFVSEKEV-UHFFFAOYSA-N 382.391 4.229 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 14398820 VHFNUNDZKOMGBM-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(Br)s2)cc1F 15109205 BEGUFDUIYGLWIT-NSHDSACASA-N 385.302 4.417 0 40 GIAB CCC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(Br)c2)cc1 15798608 DKLPEKCHRBDUOR-GFCCVEGCSA-N 376.250 4.448 0 40 GIAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1ccc(C(C)(C)C)cc1 16200245 GKMDLAKGPBRUHV-UHFFFAOYSA-N 395.478 4.482 0 40 GIAB COC(=O)c1ccc(C)c(-n2c(N)c(C(=O)Nc3ccccc3)sc2=S)c1 17121498 CWHYKLKVNVUUTH-UHFFFAOYSA-N 399.497 4.198 0 40 GIAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CC[C@@H]3[C@H]2CCCCN3C)c(C)c1 19712585 BWVXEWGSZUEGKP-WOJBJXKFSA-N 397.588 4.363 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)c1 20151556 PNVJSFDSMXADGW-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2C[C@@H]1C 20449002 ZQGWYQVOFUTCRV-HNNXBMFYSA-N 386.517 4.163 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(SC)cc2)cc1 20453781 UXHNTZMRVVCYIM-LJQANCHMSA-N 379.547 4.483 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 21361073 YCEDEZMLUSMDGA-UHFFFAOYSA-N 392.886 4.494 0 40 GIAB C[C@H]1Sc2ccc(C(=O)OCc3cc(-c4ccccc4)no3)cc2NC1=O 22132469 KNABXQBYEUFJKA-GFCCVEGCSA-N 380.425 4.131 0 40 GIAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC[C@H](C)C3)c(O)n2n1 23157702 SNDQUBUYHDZSSG-NHYWBVRUSA-N 376.913 4.280 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 24588468 GVLUCPYBPVDZSC-QGZVFWFLSA-N 376.403 4.039 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccsc1 25329768 COZLTUMMJWQJIH-FQEVSTJZSA-N 378.497 4.012 0 40 GIAB COC(=O)c1cc(COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)oc1C 26704286 CDNYSRYKEGJCSB-UHFFFAOYSA-N 389.404 4.079 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1cnn(Cc2ccc(Br)cc2)c1 27921204 BZMQTMFUKSLBRV-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB O=C(Cc1noc2ccccc12)N(C[C@H]1CCCO1)c1nc2ccccc2s1 28243912 SKQZRPASSMZMQM-CQSZACIVSA-N 393.468 4.192 0 40 GIAB COc1ccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccccc2)cc1 28527929 XQMVYRYAPKVBHD-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)[C@@H]3Cc4ccccc4S3)cc2)CC1 29358628 DQWABGPYCCFBNA-QFIPXVFZSA-N 380.557 4.252 0 40 GIAB COC(=O)CCCCCCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C 29437449 KQYYIJYIRUMLEM-UHFFFAOYSA-N 396.846 4.296 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nc4c(s3)CCC4)c12 30692092 FMZXDYZQXZZIJK-UHFFFAOYSA-N 389.484 4.141 0 40 GIAB Cc1ccc(-n2c(/C=C3/C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)cc1 31829100 LNMWEJJPGBUAJG-XSFVSMFZSA-N 393.446 4.495 0 40 GIAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 36661084 BXKXZCMHHKTHPL-GOSISDBHSA-N 382.504 4.088 0 40 GIAB C[C@@H](NC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 39538909 GXAZZZWKDGCRMW-CYBMUJFWSA-N 389.411 4.085 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 40129266 NNRIXZUAEAMTTJ-UHFFFAOYSA-N 377.425 4.330 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(CN2CCCCCC2)cc1 44938411 FNQLFUYACOEOSW-UHFFFAOYSA-N 391.515 4.442 0 40 GIAB CC(C)(C)C[C@H](NC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccccc1 46898224 WTGOHEMUFYWYRO-FQEVSTJZSA-N 385.552 4.208 0 40 GIAB c1nc(N2CCC[C@H]2c2nnc3n2CCCCC3)c2c3c(sc2n1)CCCC3 48355317 VJQSABVIZXAZHZ-HNNXBMFYSA-N 394.548 4.230 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2ccsc2c1=O 57478503 ONBGYOQIMJHGNC-UHFFFAOYSA-N 387.530 4.161 0 40 GIAB CCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(CC)ccc23)CC1 58159126 ZXILRAJTQDUSBM-UHFFFAOYSA-N 392.499 4.076 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C[C@@H]2CCCC[C@@H]21 58788505 PFEAOGPSDOLYCY-WJRACZLCSA-N 398.547 4.163 0 40 GIAB Cc1nc(-c2cccs2)sc1CNS(=O)(=O)c1ccccc1Cl 90592859 OTYXFWPZDNHTLK-UHFFFAOYSA-N 384.935 4.312 0 40 GIAB O=C(Nc1ccccc1Cl)N1CC(Oc2nc3c(F)cccc3s2)C1 90594291 QEYGSDSAVRLGGV-UHFFFAOYSA-N 377.828 4.384 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N1CCC(c2nc(-c3ccncc3)cs2)CC1 95957427 YRHRVSUBEAHATK-INIZCTEOSA-N 393.512 4.379 0 40 GIAB Cc1cc(NC(=O)N2CC[C@H](C(C)(C)C)[C@H](O)C2)ccc1OCC(F)(F)F 95996548 FZQLQSKJAHGION-LSDHHAIUSA-N 388.430 4.197 0 40 GIAB Cc1ccc(CNC(=O)c2cc(-c3cnc(-c4cccc(F)c4)nc3)cn2C)o1 96147659 XXNWQDXNQUKEPX-UHFFFAOYSA-N 390.418 4.120 0 40 GIAB O=C(NCc1ccc(Cl)cc1)NCC1(Sc2ccccc2)CCOCC1 96331368 REEHEWVNKOWFSC-UHFFFAOYSA-N 390.936 4.481 0 40 GIAB CCN(CC(=O)NCCc1nc2ccccc2s1)Cc1ccc(Cl)s1 96955168 UPIPYVNPQMKOJO-UHFFFAOYSA-N 393.965 4.192 0 40 GIAB CCCSc1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(OC)cc2)C3)cn1 100765666 GAZNCIMWVNQRIV-RTBURBONSA-N 399.560 4.002 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)[C@@H]([C@H](O)C(F)(F)F)C[C@]34C)[C@@H]1CC[C@@H]2O 118917779 HTYHKJJOVXZDHV-HMQROSQSSA-N 388.470 4.108 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222917886 CWCTZLPKNBHONO-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1 223791605 AQZMXSNNUBRCMG-GOSISDBHSA-N 396.506 4.153 0 40 GIAB O=C(NCc1cccnc1)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 224773622 BHBWYKOAGFVGOQ-UHFFFAOYSA-N 399.494 4.462 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc(NC(C)=O)cc3)o2)cc1 224860087 PMJGUWUDODAWPB-UHFFFAOYSA-N 393.443 4.270 0 40 GIAB CCOc1cc(CNC(=O)[C@H](CC)Oc2ccc3c(c2)CCCC3)ccc1OC 224891021 ASTYRJZKTAMFDM-NRFANRHFSA-N 397.515 4.447 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NC[C@H](C)c1ccccc1 225139117 BXZXGZJQOQXCRR-CEZZIEKDSA-N 388.467 4.279 0 40 GIAB CCCSc1nnc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)s1 225295617 MZRSKVXVXYHEIR-UHFFFAOYSA-N 387.534 4.154 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)CC1 225325253 FZRIRLWOBHTWGD-UHFFFAOYSA-N 377.315 4.270 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1cccc(OC)c1 225495087 AQTLUQOWEGFSDV-HSZRJFAPSA-N 381.516 4.480 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1cccc3c1CCCC3)CC(C)(C)O2 225547717 HJDLXWYYASZGRY-FQEVSTJZSA-N 395.499 4.371 0 40 GIAB Cn1cc([C@H](O)CNC(=O)c2ccc(-c3ccsc3)cc2)c2ccccc21 225621253 NOOLDWCUIVXURU-OAQYLSRUSA-N 376.481 4.370 0 40 GIAB COc1cc(C)c(C(=O)NCc2ccccc2CN2CCCC2=O)cc1C(C)C 225666972 KMOAOXUUEXUSOL-UHFFFAOYSA-N 394.515 4.179 0 40 GIAB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2cccs2)OC1 225921618 GGRPDDLJEODAEQ-UHFFFAOYSA-N 387.379 4.337 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)CC(C)C)CC1 257212482 CDQNDRSICVBNOB-UHFFFAOYSA-N 392.543 4.297 0 40 GIAB COc1cccc(C(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)c1 257261328 LGTWILYYOSNINI-SAABIXHNSA-N 390.487 4.184 0 40 GIAB Cc1cc(-c2ccc(C(=O)O)cc2)nc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 257278937 OEHDQGRHHZAJPI-SFHVURJKSA-N 381.476 4.250 0 40 GIAB O=C(CCc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3cccnc3)o2)CC1 257334416 YFUHEOOIGJDURP-WGSAOQKQSA-N 390.487 4.154 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1C 408672539 NPUJAQZAKYNPAP-LXGCGDOSSA-N 390.483 4.481 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC2CCCCC2)cc1 408678641 UFGPUXBXFKOPIV-UHFFFAOYSA-N 376.456 4.247 0 40 GIAB Oc1nc(-c2ccc(I)o2)nc2sc3c(c12)CCCC3 408735768 XHAMWGLCUHOBRY-UHFFFAOYSA-N 398.225 4.140 0 40 GIAB CN(C)[C@@H](CNC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1cccs1 514439015 RQVHEMWESDMQKS-FQEVSTJZSA-N 396.560 4.421 0 40 GIAB Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)n(-c2ccccc2)n1 534789527 LTOMLFMOTVBOHG-UHFFFAOYSA-N 394.862 4.213 0 40 GIAB NC(=O)N1CCCc2ccc(NC(=O)[C@H]3C[C@@H]3c3ccc4ccccc4c3)cc21 576891617 XQQBAENEUXZBNC-RTWAWAEBSA-N 385.467 4.413 0 40 GIAB O=C(NCc1cnc(C2CC2)o1)N1CCC(c2c[nH]c3ccc(F)cc23)CC1 577344429 QUMYGHHYTQKMFJ-UHFFFAOYSA-N 382.439 4.262 0 40 GIAB C[C@@H]1CCCCN1CCOc1ccccc1-c1nc(-c2ccc(F)cn2)no1 585084221 NENFZQIECCSCPP-OAHLLOKOSA-N 382.439 4.191 0 40 GIAB Cn1ncc(C2CCC2)c1C(=O)Nc1ccc2cccc(Br)c2n1 612279156 JSNHZIUMKFPWSM-UHFFFAOYSA-N 385.265 4.251 0 40 GIAB CCn1nc([C@@H]2N(Cc3ccco3)C(=O)c3ccccc3N2C)c2ccccc21 639408494 LMPLDHFPBDOPBF-QFIPXVFZSA-N 386.455 4.440 0 40 GIAB CCn1c(CN2CC[C@H](c3ccccc3)[C@H](C)C2)nc2cc(C(=O)O)ccc21 652427931 YMCQWRRIXXOUPR-APWZRJJASA-N 377.488 4.380 0 40 GIAB O=C(NC[C@@H](c1ccsc1)c1ccco1)c1cncc(Br)c1 667411169 FRWZUWVPFXYJOX-AWEZNQCLSA-N 377.263 4.061 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCC[C@H](C(=O)Nc3ccc(OC)cc3)C2)cc1 813329 MQWGMAHJILVDLK-HOTGVXAUSA-N 382.460 4.087 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)cc1 818851 HHERPCPAUOAQJG-UHFFFAOYSA-N 384.530 4.180 0 40 GIAB CC1(C)C[C@]2(C[C@@H](c3ccc(Cl)cc3)c3ccc(O)cc3O2)NC(=S)N1 908125 RLMGQYYFQOXBIS-OXJNMPFZSA-N 388.920 4.303 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 1792264 TWMYIENHIDNREO-XNTDXEJSSA-N 380.488 4.146 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C3=O 2414296 VEWBZBPPYLXPAF-UWJYYQICSA-N 389.451 4.134 0 40 GIAB CCNc1nc(SCC(=O)c2ccccc2)nc2c1cnn2-c1ccccc1 2506057 CEYKWBXJEDEOTL-UHFFFAOYSA-N 389.484 4.222 0 40 GIAB CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccccc1OC 2629766 YVBFVVGAGLANNN-UHFFFAOYSA-N 392.484 4.430 0 40 GIAB CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(-c3csnn3)s2)cc1 3104657 VKHLZPLQAHWTQE-UHFFFAOYSA-N 380.516 4.332 0 40 GIAB CCOc1ccc(CCNC(=O)CSc2ccc(F)cc2)cc1OCC 3371217 IPDJQWOKMDVEFE-UHFFFAOYSA-N 377.481 4.074 0 40 GIAB Cc1ccc(C)c(-c2nnc(OCC(=O)NCc3ccco3)c3ccccc23)c1 3371796 ZXWNEZFRBMBKNJ-UHFFFAOYSA-N 387.439 4.202 0 40 GIAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3ccc(C)cc3)n2n1 4050887 YTCBBTPSFLLLJD-UHFFFAOYSA-N 394.500 4.458 0 40 GIAB COC(=O)c1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1 5025741 ONLDMBWAFKYMRV-UHFFFAOYSA-N 385.426 4.165 0 40 GIAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(Cl)cc1Cl 5139373 MAFKOUJIUNLLGM-UHFFFAOYSA-N 389.217 4.076 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3)c2)cc1 5184743 JHGYFLLROASCPY-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCc2ccccc2)cc1OC 5220177 CAWRAYGTTOZSES-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB COc1ccc2nc(N(Cc3ccccn3)C(=O)Cc3ccccc3)sc2c1 5265132 SVDAFUIEGRDJNT-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB O=C(Cn1cnc2ccccc2c1=O)c1c(-c2ccccc2)[nH]c2ccccc12 5316240 PNCGUJBQNRQLNC-UHFFFAOYSA-N 379.419 4.428 0 40 GIAB COc1ccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)c(OC)c1 5498239 VEONFXHXLRPWJU-UHFFFAOYSA-N 376.412 4.356 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 5980336 GALYELRIAJFPMT-UHFFFAOYSA-N 385.272 4.225 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)C)c1OC 5994033 UABCJEVINSUZED-OUKQBFOZSA-N 383.444 4.022 0 40 GIAB Cc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 6549266 QQKPXUCVNDFPOU-UHFFFAOYSA-N 387.483 4.318 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc(C)cc3C)n2C)cc1 8186993 MEGSOKJVMXMDKA-UHFFFAOYSA-N 394.544 4.158 0 40 GIAB O=C(c1ccccc1)[C@H](Sc1nnnn1Cc1cccs1)c1ccccc1 8232481 WUDWNOVDTTWWDR-LJQANCHMSA-N 392.509 4.499 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(C)c3)ccc21 8840794 MUSQFVLTNBYNJR-UHFFFAOYSA-N 386.517 4.016 0 40 GIAB O=C(Nc1cccc(-c2nnn[nH]2)c1)[C@H](Sc1ccccc1)c1ccccc1 9447957 SZNOUNMCGQMICA-LJQANCHMSA-N 387.468 4.339 0 40 GIAB Cc1ccnc(SCc2cc(O)n3nc(C)c(-c4ccc(Cl)cc4)c3n2)n1 10338962 JGVGMPJSJAGGHG-UHFFFAOYSA-N 397.891 4.454 0 40 GIAB COc1cccc2cc(/C=C/C(=O)Nc3cnc4c(cnn4C(C)C)c3)oc12 10366403 RQXLUZAMRVKLRA-BQYQJAHWSA-N 376.416 4.419 0 40 GIAB Cc1cc2oc(C(=O)Nc3cccc(-c4csnn4)c3)cc(=O)c2cc1C 12202071 LCQICNYKQOYDHO-UHFFFAOYSA-N 377.425 4.181 0 40 GIAB CCCC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c1 12406168 FSYMDRKEWSOEMS-HXUWFJFHSA-N 382.460 4.235 0 40 GIAB C[C@@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 12763858 CUFNUHNUSHMGCN-OAHLLOKOSA-N 385.895 4.005 0 40 GIAB Cc1nc(NC(=O)CCOc2ccccc2)sc1Cc1ccc2c(c1)OCO2 12767004 GGQSCXWWFDJJEH-UHFFFAOYSA-N 396.468 4.179 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cc(Br)ccc1Cl 12787810 JMPMBHHVCGJAKF-HNNXBMFYSA-N 393.712 4.107 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1Cl 12816922 JXKIOXSAUYJTQZ-UHFFFAOYSA-N 384.823 4.273 0 40 GIAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccccc1-c1ccccc1 12980493 IVLJFMOXNNLXPZ-UHFFFAOYSA-N 391.452 4.261 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1 13009625 QNDNAFQKMMZFSC-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1 13946212 UZZVQNAZPVXXHX-UHFFFAOYSA-N 379.485 4.459 0 40 GIAB Cc1nn(CN2CCc3sccc3[C@H]2c2ccccc2)c(=O)c2ccccc12 14250422 DMQIRQGNHXZASP-JOCHJYFZSA-N 387.508 4.372 0 40 GIAB CN(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1 15108688 XDZLIKRLYNCMRV-UHFFFAOYSA-N 379.504 4.330 0 40 GIAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1ccccc1F 16807210 FMLWBZJCRFTPHC-UHFFFAOYSA-N 399.495 4.352 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)/N=c2\[nH]c3cc(Cl)c(C)cc3s2)c1 17079576 CZXSEYFBFRUWMZ-UHFFFAOYSA-N 389.933 4.424 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3Br)cc21 17247865 YKYNOJJZSNUXNN-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)CCc3ccccc3)cc2)on1 19124295 KVTOQRFVJBTKBY-UHFFFAOYSA-N 398.466 4.356 0 40 GIAB COc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)c1 19446664 ZKHZGQPOXIOMLL-HYBUGGRVSA-N 395.547 4.206 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(C)C)cc1)CC(O)=N2 20735114 BXHTYZZSTBNXNM-QGZVFWFLSA-N 377.448 4.129 0 40 GIAB C[C@H](O)CNCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12 22075225 FHEROJKPWBCFSN-KRWDZBQOSA-N 398.934 4.132 0 40 GIAB O=C(Cc1cc(-c2cc3ccccc3o2)on1)Nc1ccc2c(c1)OCCO2 23127292 DTTAKISIIGXDKI-UHFFFAOYSA-N 376.368 4.040 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NCC3(N4CCOCC4)CCCCC3)oc2c1 27580370 UWCSUKIUGRGHAW-UHFFFAOYSA-N 384.520 4.123 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)no2)cc1 27662599 NAOBMWBONPOWCA-UHFFFAOYSA-N 399.472 4.480 0 40 GIAB O=C(c1ccc(Cl)nc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1 30819279 GFKJRIWYXJMELO-UHFFFAOYSA-N 375.259 4.285 0 40 GIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCC1CCCCC1 32579057 FGGGZUMYKIWSQV-UHFFFAOYSA-N 391.471 4.479 0 40 GIAB O=C(Nc1ccnn1Cc1ccco1)c1ccc(NC(=O)c2cccs2)cc1 32722417 DTDGFXKLUQLYOX-UHFFFAOYSA-N 392.440 4.091 0 40 GIAB CCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3ccc(F)cc3)c12 39556340 HWHAIFTYLOCZEE-ODLFYWEKSA-N 393.487 4.079 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nnc2ccccn12 40002662 XKIVPLIYZKROIF-CQSZACIVSA-N 376.247 4.405 0 40 GIAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NCc1ccccc1 40142870 PKEBCBMHLLCOEB-UHFFFAOYSA-N 384.277 4.182 0 40 GIAB c1ccc2[nH]c(-c3cn4c(COc5ccc6c(c5)OCO6)nnc4s3)cc2c1 45221690 WIPVHEVBEDPSQQ-UHFFFAOYSA-N 390.424 4.247 0 40 GIAB COc1ccc(CS(=O)(=O)Cc2csc(-c3cccs3)n2)cc1F 45320884 NDKKDJWXCBBNMD-UHFFFAOYSA-N 383.491 4.134 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3ccc(OCc4nccn4C)cc3)sc2c1 47516790 HFCLAVIAELWDSR-UHFFFAOYSA-N 392.484 4.478 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1ccc(Oc2ncccn2)cc1 48202656 UMVZGMCJYLQTKO-UHFFFAOYSA-N 384.233 4.213 0 40 GIAB C[C@@H]1CN(Cc2ccc(C(=O)N3CCC[C@@H]3c3ccsc3)cc2)C[C@@H](C)O1 48251678 CXLRGMFDVFXTRE-CBGDNZLLSA-N 384.545 4.335 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc1O 49545020 GXTBJMJFWFVPKG-HNNXBMFYSA-N 383.835 4.423 0 40 GIAB Cc1csc(COc2ccc(C(=O)Nc3cccc4nsnc34)cc2)n1 56907654 CRUMAIKHFPLRKJ-UHFFFAOYSA-N 382.470 4.288 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1 68375246 ZYDBAYMXTBZSAS-IBGZPJMESA-N 386.860 4.110 0 40 GIAB COc1ccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)cc1Cc1ccccc1 71850084 BNTIYPFTHURAFE-GOSISDBHSA-N 380.488 4.319 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349769 YXCHVFDHHRBGCD-QGZVFWFLSA-N 394.906 4.377 0 40 GIAB Oc1nnc(-c2ccc(Cl)cc2)cc1Cc1cc(Cl)c2c(c1)OCO2 95480242 PNYWMPFWNRJKNV-UHFFFAOYSA-N 375.211 4.476 0 40 GIAB Cc1cccc(OC2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)n1 96119558 VVTYIZWBDSRUEW-UHFFFAOYSA-N 379.382 4.484 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)no2)cc1OC 100553923 QHIPQNVMPVSFGX-OYHNWAKOSA-N 384.476 4.400 0 40 GIAB CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 108047509 YUIBRDOBFJODHZ-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 136533383 ZUKMLNBYDFUJCV-HDICACEKSA-N 376.456 4.235 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)NCc1cccc2ccccc12 223003306 JXJOQAPENXHFCA-UHFFFAOYSA-N 375.877 4.370 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCc2cc(-c3ccncc3)ccc21 225640148 BAMJGRWNSQOXTM-UHFFFAOYSA-N 388.851 4.293 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1C 225687970 IZQPZKNJBSDBOU-LJQANCHMSA-N 398.522 4.175 0 40 GIAB O=C(Nc1ccc(F)cc1)c1snnc1-c1ccc(Br)cc1 225783379 UTRDMVRRPMAWNZ-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1 225896441 PGEIESZWKJBQBZ-GHMZBOCLSA-N 389.491 4.063 0 40 GIAB O=C(C1CCCC1)N1CCO[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 257305854 SRVUQYGDCSOPTL-NRFANRHFSA-N 384.907 4.416 0 40 GIAB O=C1c2cccn2[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]2N1Cc1cccs1 306133849 MXUJVUKRPRTQBC-VQTJNVASSA-N 397.931 4.285 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1ccccc1 408559753 YNQKTAFWIVDFIU-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)ccc1OCC 408585581 GLNXOWDKRDRTEM-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1 408628779 XLKUCZSRCFGEAI-UHFFFAOYSA-N 395.509 4.056 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)c1 408708825 UCGSAMROYFYFEM-QFIPXVFZSA-N 398.506 4.296 0 40 GIAB CCOc1ccc(-c2nc(C)c(C(=O)NC[C@@H](O)C3CCCCC3)s2)cc1 524358994 YEZUBACAOHEDCR-GOSISDBHSA-N 388.533 4.188 0 40 GIAB C[C@H](c1nc(CC(=O)Nc2ccccc2)no1)c1ccccc1C(F)(F)F 608345539 FHYVLEOHFZVJTN-LBPRGKRZSA-N 375.350 4.421 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H]1CCN(Cc2ccsc2)C1 618256498 JERMZPNLZKPGQY-QGZVFWFLSA-N 382.451 4.090 0 40 GIAB C[C@H]1[C@H](C(=O)O)CC[C@@H](C)N1Cc1coc(-c2ccccc2C(F)(F)F)n1 1616041190 WSUHWUQQFBGSPV-MBNYWOFBSA-N 382.382 4.434 0 40 GIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)C)cc3N2)cc1 866100 YYUDCEFWKZGONV-DZGCQCFKSA-N 396.413 4.080 0 40 GIAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)c1ccccc1 925304 ZAQDTCLXPUXTAZ-UHFFFAOYSA-N 380.498 4.193 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1ccc(Br)cc1 1732138 XGEXIZLWJOILDB-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)N(CC)c4ccccc4)ccc1c23 2494779 LKYVOERUVSUMMV-UHFFFAOYSA-N 380.469 4.035 0 40 GIAB CCOc1ccccc1[C@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 2502543 DOVNHCUKEDLHJS-QFIPXVFZSA-N 394.496 4.401 0 40 GIAB CCOc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1 2720336 DEKIJNVYEHYUQE-UHFFFAOYSA-N 395.484 4.207 0 40 GIAB CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccncc1 3501703 XKGMBGKBMDZSDD-UHFFFAOYSA-N 392.484 4.376 0 40 GIAB CC(=C\c1ccco1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 4526073 BVVVUSMTURSVTG-JMRZXEDWSA-N 382.441 4.209 0 40 GIAB O=C(CSc1nnc(-c2ccccc2Br)o1)c1ccccc1 4668803 ZJKHRRLQLIJJBF-UHFFFAOYSA-N 375.247 4.474 0 40 GIAB CCOc1ccc(CN2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)cc1OC 4700477 QDOHAPSPBNXXPF-GOSISDBHSA-N 396.531 4.183 0 40 GIAB CCOC(=O)c1cc(NCc2cccc3ccccc23)ccc1N1CCOCC1 4705467 IXXALBHFINKLPV-UHFFFAOYSA-N 390.483 4.465 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1 4835626 GLHVETRLMJFQGN-UHFFFAOYSA-N 376.551 4.331 0 40 GIAB COc1ccccc1C(=O)Nc1cc(C)cn(Cc2ccc(Cl)cc2)c1=O 5000890 DDEJDLJBNWWRCJ-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1cccs1 5059588 PMNRYRBIOMAMJS-UHFFFAOYSA-N 391.481 4.032 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1 5121387 MVBZXBRROXSQPF-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB CC[C@@H]1C[C@@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C 5468292 UIAJZRNLRIXGIP-NEPJUHHUSA-N 386.277 4.485 0 40 GIAB CCOC(=O)c1c([C@H](CC(=O)c2ccc3ccccc3c2)C(=O)O)c[nH]c1C 5473557 CRGXMOHZNXQVTP-KRWDZBQOSA-N 379.412 4.094 0 40 GIAB C[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1cccc2ccccc12 5787576 PAIKKGIMXNNCSV-CQSZACIVSA-N 381.453 4.435 0 40 GIAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)NCc3ccco3)s2)c(C)c1 5889150 DWCKJIZRENSQHR-CYBMUJFWSA-N 388.518 4.289 0 40 GIAB CCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1cccc2ccccc12 6144851 LZGNWLOMVRKGLC-CCEZHUSRSA-N 389.451 4.458 0 40 GIAB O=C(Nc1ccc(F)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1 6147120 RPBCOQJJOOLJPM-UHFFFAOYSA-N 391.449 4.332 0 40 GIAB O=C(NCc1ccc(Cl)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 6280255 UNIYYUCWSLSHIQ-UYRXBGFRSA-N 380.831 4.020 0 40 GIAB CCCNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1 6629617 XUXVVRPMRRYBIH-UHFFFAOYSA-N 394.544 4.093 0 40 GIAB CCc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4)no3)sc2c1 7003851 BCJQWADVXRFVSK-UHFFFAOYSA-N 378.457 4.480 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 7060945 ZTCLUBYSLSEUJN-UHFFFAOYSA-N 390.896 4.019 0 40 GIAB CCc1cccc(CC)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 7191892 LSMOBGRIPCYUEE-UHFFFAOYSA-N 395.528 4.100 0 40 GIAB COc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1OC 7344832 IDAJPHGQEVJKDV-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cnc3ccccc3n2)cc1 7363758 XQGLSLCILBDZNC-QFIPXVFZSA-N 382.423 4.410 0 40 GIAB CC[C@@H](NCc1cc(=O)n2cc(C)ccc2n1)c1ccc(Br)cc1 7375310 ZMSISWPLWQLXAV-QGZVFWFLSA-N 386.293 4.006 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)o2)c(OC)c1 8271830 CSKDDFQUYKVDMH-UHFFFAOYSA-N 396.877 4.444 0 40 GIAB COc1ccc(-c2noc(COc3ccc(C(F)(F)F)cc3)n2)c(OC)c1 8327397 CEPQJDQXZUZNMN-UHFFFAOYSA-N 380.322 4.352 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cccc2ccccc12 8415686 PEMUMGNTSMKMMC-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846037 DTAKZAHZSRUIRQ-JOCHJYFZSA-N 396.446 4.496 0 40 GIAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 8869530 PSRKKGWFIKWMNB-OAQYLSRUSA-N 391.467 4.416 0 40 GIAB COc1cccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 8902677 XKTUNGTXGYEIFO-UHFFFAOYSA-N 393.424 4.403 0 40 GIAB Cc1ccc(N2C[C@@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)CC2=O)cc1 9040488 IYUAXYAAPBDNNA-QGZVFWFLSA-N 379.504 4.467 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccc(Br)c1 9192255 KVDHTQQTJPCGRL-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCC(Cc2ccccc2)CC1 9579304 BTLVZJNEVQHDKJ-NRFANRHFSA-N 381.520 4.081 0 40 GIAB CCc1ccc2nc(Nc3nc(C)c(Cc4ccccc4)c(=O)[nH]3)nc(C)c2c1 10325348 CZAOOQFKGBTCDD-UHFFFAOYSA-N 385.471 4.227 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1 10623820 NAIHWHVKGFTTQO-UHFFFAOYSA-N 394.496 4.309 0 40 GIAB Cc1ccc(-c2cc(NC(=O)COc3c(F)c(F)c(F)c(F)c3F)on2)cc1 11913873 ZWRUEPSWRZMXHA-UHFFFAOYSA-N 398.287 4.363 0 40 GIAB CC(=O)NC1(c2ccccc2F)CCN(Cc2ccccc2N2CCCC2)CC1 12292968 QWEGYEGAPPAVBU-UHFFFAOYSA-N 395.522 4.053 0 40 GIAB COC(=O)c1c(CN2C[C@H](C)O[C@H](C)C2)nc2ccccc2c1-c1ccccc1 12765756 ZLZUQFBSDSVAFR-CALCHBBNSA-N 390.483 4.298 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1ccc(F)cc1Cl)c1nccs1 12768594 ZKMXJENANQKVHD-UHFFFAOYSA-N 382.869 4.331 0 40 GIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N(C)c3ccccc3)o2)cc1 12803022 LVCROLRFDSHISM-AWEZNQCLSA-N 383.473 4.279 0 40 GIAB Cc1cccc(Oc2ccccc2NC(=O)CNC(=O)c2ccc(F)cc2)c1 12849818 BUAAJLYGKZBVGT-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB Cc1nc(SCCN2CCOC2=O)c2c(-c3cccs3)csc2n1 12913066 LHDFVIQEGHNKRF-UHFFFAOYSA-N 377.516 4.273 0 40 GIAB CCOc1cc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)ccc1O 13992661 WFYZCJMJERXGGJ-UHFFFAOYSA-N 397.563 4.497 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c(C)c1 16285023 QDXXSUGUSRGFSM-UHFFFAOYSA-N 378.428 4.475 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c(Cl)c1 16285088 TYBFKCVYVOONFR-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12 18152062 XZUNTPSMGIESMC-UHFFFAOYSA-N 382.445 4.118 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)C1CCCCC1 19017463 OFKZOAOFZFGBPQ-ZRBLBEILSA-N 382.548 4.352 0 40 GIAB O=C(C1CC1)N1CCCc2cc(-c3csc(NC[C@H]4CCCO4)n3)ccc21 19346404 NLQVDEBATLGGNV-QGZVFWFLSA-N 383.517 4.090 0 40 GIAB CCN(CC)C(=O)[C@H]1CCCN(C(=S)Nc2ccc(Cl)c(Cl)c2)C1 19691454 LXXOXCLXYJHVIM-LBPRGKRZSA-N 388.364 4.271 0 40 GIAB Cc1ccc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20047938 OCIWXRMLDTZIIX-UHFFFAOYSA-N 384.523 4.471 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610442 GMIBEBWIQRLHNW-UHFFFAOYSA-N 396.809 4.231 0 40 GIAB O=S(=O)(c1cc(Cl)cc(Cl)c1)N(Cc1cccnc1)Cc1ccco1 22844734 OMRIRZAARJOKLB-UHFFFAOYSA-N 397.283 4.373 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21NC[C@@H](c2cccs2)c2c1[nH]c1ccccc21 23486653 WZQNJUZWBFAWPF-WNSKOXEYSA-N 385.492 4.469 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)N3CCCSc4ccccc43)c(C)n2n1 25915585 IEIHHKBRVJPIOG-UHFFFAOYSA-N 380.517 4.116 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1 26795413 YJNFTFOYSIFARX-JOCHJYFZSA-N 391.515 4.277 0 40 GIAB CN(Cc1nc(C2CC2)no1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 29427492 YBTOCMWAXCRTMG-UHFFFAOYSA-N 385.471 4.432 0 40 GIAB Cc1sc2nc(S[C@@H](C(=O)NC(C)C)c3ccccc3)nc(N)c2c1C 31655831 HMEZNUDBRXFULE-OAHLLOKOSA-N 386.546 4.248 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN1Cc1nnsc1Cl 32825484 GSBTZSSLZLVBFB-GFCCVEGCSA-N 391.711 4.101 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@H]1CCCN2CCCC[C@H]12 36576109 MSFYWHVMDIVJMY-SJLPKXTDSA-N 387.524 4.252 0 40 GIAB biogenic Cc1ccc(OCC(=O)N(C)Cc2ccc(Cl)s2)c2c1[C@H](C)CC2=O 40023468 QBWMHBXYROHWCW-GFCCVEGCSA-N 377.893 4.437 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(CN3CCCC3)c2)cc1 40157984 LBILCNFABOOSAO-JLHYYAGUSA-N 378.472 4.111 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccnc2)c1OC(C)C 40267872 RHWFQPXDHRSUNT-INIZCTEOSA-N 378.432 4.187 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1c2ccccc2CC[C@H]1C 45632918 HJYQXSKNYMVIAC-OAHLLOKOSA-N 390.439 4.175 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 55053284 POAZUQUOHLLTBG-HNNXBMFYSA-N 384.501 4.051 0 40 GIAB Cc1ccnc(-n2c(S[C@H]3CCCCCC3=O)nc3ccccc3c2=O)c1 57710243 HFKCTMYSJMEFSX-SFHVURJKSA-N 379.485 4.083 0 40 GIAB CN(C)c1cc(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1 58760374 JTOSJNFPPRNBJJ-UHFFFAOYSA-N 391.315 4.115 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)NC3CCC(C)CC3)n2)cc1 67257788 PBJRVMYUDUVARY-UHFFFAOYSA-N 385.533 4.248 0 40 GIAB O=C1CN(C(=O)CSCc2c(Cl)cccc2Cl)c2ccccc2N1 69064384 PNEBRCYKOMUFCS-UHFFFAOYSA-N 381.284 4.212 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)cc1 71328110 DWDDQTFEVUBOPQ-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349487 FWDYAKVFMOFGOG-LJQANCHMSA-N 389.474 4.155 0 40 GIAB Cc1cc(Oc2ccccc2)nc([C@H]2CCCCN2C(=O)c2coc(C)n2)n1 72384492 NSJKNDCCFOIBEN-GOSISDBHSA-N 378.432 4.241 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1F 79025100 UIOBYPMLUTWRRV-VIFPVBQESA-N 381.238 4.446 0 40 GIAB CCCCNC(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCCC1)c1ccccc12 96242131 XAVAQABJZQUFIK-IBGZPJMESA-N 397.563 4.030 0 40 GIAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc2oc3ccccc3c2c1 102329265 BPKIWQGPUDIFKC-CALCHBBNSA-N 390.439 4.090 0 40 GIAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Oc1ccc2oc3ccccc3c2c1 102392105 AODZJAWIRNEHON-IRXDYDNUSA-N 391.423 4.057 0 40 GIAB Clc1ncn(C23C[C@H]4C[C@@H](CC(c5nnc(-c6cccs6)o5)(C4)C2)C3)n1 102444591 MLYQBYCPTXLHSO-VCKYCXPWSA-N 387.896 4.290 0 40 GIAB CC(=O)OCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118934746 LGXCVDCRXUSHST-VFTPEDAPSA-N 390.520 4.073 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCS[C@H](c2ccco2)CC1 219449480 RIPXVDVFPKGNJN-IBGZPJMESA-N 377.531 4.027 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 222504788 JOOFAHSHVQRDPG-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223149648 WMYJXNIAWOAQRM-SFHVURJKSA-N 393.314 4.089 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)s2)cc1 223327574 DPMWQFWEGFXISB-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)cc1 223646555 WAYSYVNXOMZUIQ-UHFFFAOYSA-N 383.469 4.118 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc2c(cc1OC)CCCC2)c1ccc(OC)cc1 223700216 NCQRLEOWSFBWNZ-IBGZPJMESA-N 389.517 4.012 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223818055 GAYAXCSNCIHNGX-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccs2)N1c1ccc2c(c1)OCO2 223999517 KCVIXYHFSFRCBJ-QZTJIDSGSA-N 381.482 4.049 0 40 GIAB CCc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 224334405 WDMUWRYKLDTTPE-LJQANCHMSA-N 380.532 4.290 0 40 GIAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)NCc1ccccn1 225831124 OOHGPAKBWJZKJH-UHFFFAOYSA-N 384.439 4.048 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NC2(c3cccnc3)CCCC2)c1C 225863800 JEIVLXAQABEXIW-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257200538 ADSSPKGRSLMIHZ-OAHLLOKOSA-N 376.884 4.050 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCN3C(=O)c3cccc(F)c3)o2)c1 257229399 FXYNKJCSRBZNST-FQEVSTJZSA-N 380.419 4.390 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(Cc2ccccc2)CC32CN(C)C2)o1 306127073 FOAUYCFPLGNUPU-DEOSSOPVSA-N 393.575 4.008 0 40 GIAB Cc1ccsc1CN1CC[C@]2(C1)CN(C(=O)c1ccsc1)c1cccnc12 306144669 ZLSNUVBBXYFKPW-NRFANRHFSA-N 395.553 4.317 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl 408593267 MEAFHZVFLPUNSH-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB CC(C)n1ncnc1CNc1ccc(C(=O)N2CCCC[C@H]2C)c(Cl)c1 518630822 BKRJUASBOCICDQ-CQSZACIVSA-N 375.904 4.139 0 40 GIAB COc1ccc(OC2CCN(c3ccnc(Cc4ccccc4)n3)CC2)cc1 546619640 VEVSUVHQMHBPFF-UHFFFAOYSA-N 375.472 4.124 0 40 GIAB C[C@@H](c1ccncc1)N1CCC(NC(=O)NCc2ccc(C3CCC3)cc2)CC1 580428316 UIQCWAMTDFCDBF-SFHVURJKSA-N 392.547 4.374 0 40 GIAB CN(C(=O)c1nccc2ccsc12)c1ccc(OCCN2CCCC2)cc1 585123534 IWDDAEPGWCAJLQ-UHFFFAOYSA-N 381.501 4.048 0 40 GIAB O=C(NCc1nccnc1-c1ccncc1)C1c2ccccc2Oc2ccccc21 585150667 VMESUFWMENIGFY-UHFFFAOYSA-N 394.434 4.093 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@H](O)c1ccc(-c2cccs2)s1 606440621 HZGDWQAWCRDSLF-AWEZNQCLSA-N 393.917 4.359 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc2NC1=O 642164736 VBVKMOCBBFUAEN-CYBMUJFWSA-N 389.455 4.409 0 40 GIAB Cc1cccc(-n2ncc(NC(=O)N[C@H](C[C@H]3CCCO3)C(F)(F)F)c2C)c1 654110249 GTQYBRXMBXDCHN-NVXWUHKLSA-N 396.413 4.111 0 40 GIAB O=C(NCc1ncccc1F)N1CCC(CCc2ccc(F)cc2F)CC1 654503037 ZWRLRPADEBXZJB-UHFFFAOYSA-N 377.410 4.053 0 40 GIAB Cc1cnc([C@@H](NC(=O)N2CCC(c3ccccc3C(=O)O)CC2)C2CC2)s1 666530943 JMAYRDPNACRIQY-SFHVURJKSA-N 399.516 4.190 0 40 GIAB CC(=O)N1c2ccccc2C[C@H]1c1nc(Cc2ccccc2Br)no1 680678400 NCQDYFZQLSCRJR-KRWDZBQOSA-N 398.260 4.073 0 40 GIAB O=C(NCC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1 781046863 HJTGKEMGRRGKNC-UHFFFAOYSA-N 376.422 4.358 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)[C@H]1Cc2ccccc2S1 1566355191 SWFZDRNJQOMELK-OAQYLSRUSA-N 382.529 4.207 0 40 GIAB CCOC(=O)CSc1sc(C(=O)OCC)c(N)c1-c1ccc(Cl)cc1 701961 CLPOXPQMKYGGTG-UHFFFAOYSA-N 399.921 4.483 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1 721443 UWTMCXQOQDAXTA-UHFFFAOYSA-N 388.378 4.175 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)c1 779305 XCCLUQPAWOUSRL-UHFFFAOYSA-N 394.456 4.219 0 40 GIAB Cc1ccc(-n2c(SCCN3CCCCC3)nnc2-c2cccnc2)cc1 898405 SKPKBKVNCZMXSV-UHFFFAOYSA-N 379.533 4.216 0 40 GIAB Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C 1340356 WAHPJBAGIMUMAI-UHFFFAOYSA-N 375.519 4.433 0 40 GIAB Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)NCc1ccccc1 1379069 CULAFBACLOBTJC-OUKQBFOZSA-N 377.469 4.033 0 40 GIAB CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 2227474 FUMVLQWZCVSHHE-UHFFFAOYSA-N 395.528 4.126 0 40 GIAB CCCCNC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12 2291182 FTYGXQIADOHSFO-UHFFFAOYSA-N 387.487 4.303 0 40 GIAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(C)cc2)cc1 2359268 PGTQYZIIXFZOMG-UHFFFAOYSA-N 386.451 4.460 0 40 GIAB O=C(Nc1cc(Br)ccc1O)c1noc2c1CCc1ccccc1-2 2465963 JUGGSIZXLSKMRB-UHFFFAOYSA-N 385.217 4.161 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)c1c(C)c(C)nc2ccccc12 3216563 BOIXSFBYZWZSHJ-UHFFFAOYSA-N 378.428 4.046 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCc1nc2ccccc2s1 3240303 ZYXCPFGTEYJTMV-UHFFFAOYSA-N 388.876 4.373 0 40 GIAB CC[C@@H](C)NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3341960 MKHGDESKURDYEI-OAHLLOKOSA-N 381.428 4.083 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2F)c2ccccc2)c1 3392997 NCXBCQCGJXJXNF-FQEVSTJZSA-N 379.387 4.371 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1C 4548509 ILOLUEZMQYETDF-UHFFFAOYSA-N 397.258 4.245 0 40 GIAB O=C(O)c1cc(NCc2ccc(Cl)c(Cl)c2)ccc1N1CCOCC1 4705133 QAIUPRWIUZENKT-UHFFFAOYSA-N 381.259 4.140 0 40 GIAB COCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(C)c1 4861250 SLAIALFSOWUNNJ-UHFFFAOYSA-N 393.487 4.134 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1c(F)cccc1F 5136165 KACDJOMJFYLTKY-UHFFFAOYSA-N 382.366 4.403 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1ccccn1)c1ccccc1 5225517 MLQXSTXSMQIPSR-INIZCTEOSA-N 391.496 4.303 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2cc(Cl)ccc2O)[nH]n1 5343583 WUEPQVXPXSPFCL-UHFFFAOYSA-N 378.215 4.350 0 40 GIAB O=C(O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(Cl)cc1 5631620 QWACVRUGYWWEQZ-CQSZACIVSA-N 382.641 4.048 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)o2)cc1 5788797 RGPNQEVYOUHEAK-UHFFFAOYSA-N 397.500 4.397 0 40 GIAB Cc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 5814308 HAXHFKQRZGNYSZ-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB CCOc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5928491 QTKJEJNFODFULZ-UHFFFAOYSA-N 378.394 4.067 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC 6787227 XPSKEQFFVTWDJS-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB CC(=O)Nc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1 6788888 QDMDWATVGVTCBJ-FPYGCLRLSA-N 386.835 4.112 0 40 GIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3C)cc21 6794808 YVOJOOZMTAHUKX-UHFFFAOYSA-N 392.503 4.004 0 40 GIAB CCOc1cc(/C=N/Nc2ccccc2)cc(I)c1OC 6959208 QNMUOGSDULKGFC-WOJGMQOQSA-N 396.228 4.145 0 40 GIAB CC(=O)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 7505223 ZWGWEMGWSYFPAG-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nnc1C1CC1 7533982 QTLBGGWPBRIBLK-SFHVURJKSA-N 398.557 4.235 0 40 GIAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccc(OCc2ccccc2)cc1 7853517 FFHPHGQWNSOGDZ-HSZRJFAPSA-N 389.499 4.380 0 40 GIAB Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c(Cl)cc1Cl 7902848 MKKOIKAGAKBTMZ-UHFFFAOYSA-N 398.319 4.231 0 40 GIAB O=C1COc2ccc(-c3csc(-c4cccc(NC(=O)C5CC5)c4)n3)cc2N1 8042047 GKMGHFFSDNIBFO-UHFFFAOYSA-N 391.452 4.157 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)s1 8215551 TUKBOULYTQAQCN-QFIPXVFZSA-N 395.455 4.203 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2 8231336 DCTWBJAGSOVUPL-IBGZPJMESA-N 385.423 4.005 0 40 GIAB CCn1nnc2cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)ccc21 8232627 QZGXESWPDFIVAM-SFHVURJKSA-N 391.500 4.428 0 40 GIAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c(OC)c1 8312095 KTIPBDYGZKZURC-YRNVUSSQSA-N 379.378 4.394 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1 9377974 IZTSKBCXWBWZJW-KRWDZBQOSA-N 389.927 4.172 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nc2ccccc2s1 9585402 WRGLXLSMXMNPLZ-VMSUTVGLSA-N 392.480 4.444 0 40 GIAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 10515546 ITKPOUNLUYOTDV-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nccn1-c1ccc(OC)cc1)c1ccccc1 10873578 JDWRPTUUIXUOQK-INIZCTEOSA-N 381.501 4.415 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1c1ncnc2ccccc12 11246817 OKSQQPGLPUXHOY-QGZVFWFLSA-N 386.377 4.256 0 40 GIAB O=C(CNC(=O)c1cccc(Cl)c1)Nc1cccc(/C=C/c2ccccn2)c1 11487150 HRLRLMOYJWIVCO-ZHACJKMWSA-N 391.858 4.274 0 40 GIAB COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccccc3)n3ccccc23)c1 12342037 YSVLBVURYNQAIJ-UHFFFAOYSA-N 385.423 4.013 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H](C(=O)Nc3cccc(C)c3C)C2)cc1 12471721 PBQQNLXRDFRXTK-KRWDZBQOSA-N 381.476 4.195 0 40 GIAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cnccn1 12745597 LJHAWAVDYMJCMW-UHFFFAOYSA-N 398.300 4.180 0 40 GIAB O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2ccc(Cl)cc2C1 12795831 MKQDUHIQJUWEQO-ZDUSSCGKSA-N 385.769 4.106 0 40 GIAB CCOc1c(Cl)cc(C(=O)NCc2ccccc2OC(F)F)cc1OC 12824888 LIWNGWWWICJWPL-UHFFFAOYSA-N 385.794 4.279 0 40 GIAB COc1cc(NCc2cc3cc(C(C)(C)C)ccc3[nH]c2=O)cc(OC)c1OC 13086673 ZMVLMAIGPSDPSQ-UHFFFAOYSA-N 396.487 4.464 0 40 GIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1Cl 14001082 ITTLYUBJOKIZOF-UHFFFAOYSA-N 386.879 4.292 0 40 GIAB CN(C)c1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2ccncc2)n1 19584586 SRODBANAAFVVCH-IBGZPJMESA-N 391.494 4.123 0 40 GIAB COC(=O)c1c(C)nc2ccn(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1 19819230 LAPNHQVORVMIAP-UHFFFAOYSA-N 388.398 4.287 0 40 GIAB CCc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1 20610189 CULGMTSINBTLLD-UHFFFAOYSA-N 386.455 4.309 0 40 GIAB Cc1cn2c(=O)cc(CSCC(=O)Nc3cccc4ccccc34)nc2s1 21042255 SZMJBEWMCFKREG-UHFFFAOYSA-N 395.509 4.090 0 40 GIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OC[C@H]4CCCO4)cc3)ccc12 21729559 MCNNYJZWMJBSMM-LJQANCHMSA-N 394.423 4.016 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1sc(Nc2ccc(F)cc2)nc1C 22245916 CCRHFRVWLXPVHB-UHFFFAOYSA-N 385.420 4.373 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2nc3c(C)cccc3s2)no1 23074904 NUHSVLKNTJIHPY-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 24029892 SVFIFIKSBVFCFN-UHFFFAOYSA-N 390.480 4.247 0 40 GIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(-c3nnco3)c2)s1 24740550 XGTNUYFJRQRJKR-UHFFFAOYSA-N 394.431 4.489 0 40 GIAB Cc1ccc([C@@H](NC(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2)cc1 24898125 PXOHISMUJQNGJV-QFIPXVFZSA-N 378.516 4.095 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2csc(-c3ccco3)n2)cc1OC 25957517 KWJAOPWKPPTSSW-INIZCTEOSA-N 398.484 4.327 0 40 GIAB O=C(Nc1ccc(O)cc1)C1=CC[C@@H](OC(F)(F)[C@@H](F)C(F)(F)F)C=C1 26787324 CKDGHWXCDBMQOS-JSGCOSHPSA-N 381.272 4.095 0 40 GIAB Cc1nn(Cc2cccc(C(=O)N3CCCC[C@@H]3C)c2)c(C)c1Br 27970653 AOOALVGFHMPZTB-ZDUSSCGKSA-N 390.325 4.325 0 40 GIAB COc1ccc(CN(C(=O)COc2c(C)cccc2C)c2ccccn2)cc1 27990120 RVQBMZKURUVNSN-UHFFFAOYSA-N 376.456 4.319 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc(C(C)(C)C)cc1 28188774 UQJSLHWFCBGHIV-UHFFFAOYSA-N 385.489 4.133 0 40 GIAB CN(C)C(=O)COc1ccccc1C(=O)Nc1ccc(SC2CCCC2)cc1 30182286 FACVLXCFCHLNTE-UHFFFAOYSA-N 398.528 4.441 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624168 FIONVVSODIFNED-ZDUSSCGKSA-N 394.500 4.332 0 40 GIAB O=C(c1cc(-n2cccc2)ccc1F)N1CCC(O)(c2ccc(Cl)cc2)CC1 32646426 HKENCBYBTZGGDW-UHFFFAOYSA-N 398.865 4.394 0 40 GIAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1 32765385 HIXHPVLQTWGQPJ-HNSSHINMSA-N 389.451 4.282 0 40 GIAB Cc1ccc(CSCCNC(=O)N[C@H](c2ccccc2)c2nccn2C)cc1 32809238 XOAXFNFSVVZNDU-HXUWFJFHSA-N 394.544 4.051 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843227 IZFXQPBYTSUOOM-SFHVURJKSA-N 380.463 4.195 0 40 GIAB O=C(NCc1ccnc(N2CCCC2)c1)c1ccccc1OCc1ccccc1 32905546 UKDKSUGTDKDFJA-UHFFFAOYSA-N 387.483 4.191 0 40 GIAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1nnc(-c2ccccc2)n1 32911272 GAWKZTKHZBTXGO-QGZVFWFLSA-N 399.454 4.119 0 40 GIAB COc1ccc(/C=C2/N=C(SCC(C)=O)N(c3cc(C)cc(C)c3)C2=O)cc1 33481876 CVRWTCNJXCBJQV-UDWIEESQSA-N 394.496 4.378 0 40 GIAB Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2F)no1 35289680 ZHLMUMIDBZLMOR-UHFFFAOYSA-N 396.447 4.251 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1 38752791 XQSFNHXAPZHTEW-HXUWFJFHSA-N 393.483 4.373 0 40 GIAB O=C(NCCSc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1 39766185 DQWOXEJBQLGPRR-UHFFFAOYSA-N 388.964 4.461 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1ccsc1 39981822 ZQVCQYZLEGCTTA-LJQANCHMSA-N 386.561 4.459 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(Cc2ccncc2)CC1 40096486 SJTGWJDWVYZFEV-UHFFFAOYSA-N 388.471 4.224 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 40104777 QJUZQWAQSHDNHU-FQEVSTJZSA-N 381.476 4.248 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)N[C@H](C)c1ccccc1F 40130365 MSMJUUORRMBGQR-GFCCVEGCSA-N 387.405 4.326 0 40 GIAB CCCCCCn1ccc2nc3nc(C)nn3c(-c3ccccc3OC)c2c1=O 40398442 AVBWAMMEDFLIPN-UHFFFAOYSA-N 391.475 4.004 0 40 GIAB C[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccnc1 44830430 PHIQFNKUBKGCNW-OAHLLOKOSA-N 388.423 4.310 0 40 GIAB C[C@H](Sc1nncn1[C@@H](C)c1ccccc1)C(=O)Nc1cc(F)ccc1F 48368287 KNGKKMGYBDVHKB-STQMWFEESA-N 388.443 4.285 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)Nc1ccccc1 57486677 WVBSNQVZLVLRQX-UHFFFAOYSA-N 378.819 4.497 0 40 GIAB Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 59227250 BXSMMQUJNGRBGI-CQSZACIVSA-N 376.378 4.314 0 40 GIAB CCCOc1ncccc1CNC(=O)c1ccccc1-c1nc(C(C)(C)C)no1 60376101 ORBXJCVHHQTAMJ-UHFFFAOYSA-N 394.475 4.148 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OCCN(C)C)cc3)CCCCC2)cc1 65735278 FAOHDDDMVHQXCB-UHFFFAOYSA-N 396.531 4.476 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2cccnc12 69696863 BGBDAPMZCJTNTK-QGZVFWFLSA-N 388.471 4.426 0 40 GIAB CC(=O)N1CCC(N2CCC(c3cccc(Cc4ccccc4C)n3)CC2)CC1 72350201 FSVDXMJJWUZNTK-UHFFFAOYSA-N 391.559 4.171 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72358727 WWMDMLAQUAGRER-QGZVFWFLSA-N 378.863 4.212 0 40 GIAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)NCC(F)F)sc2ccccc12 72370782 HZCOZFWHJONKOV-AWEZNQCLSA-N 394.487 4.230 0 40 GIAB CCN1CCC2(CC1)CN(Cc1c(C)nn(CC)c1C)Cc1cc(C)ccc1O2 72394200 PUYUYYKUGDVKSP-UHFFFAOYSA-N 396.579 4.077 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccco2)ccc1OC(C)C 72405759 FIDBBHPRUQNCHP-INIZCTEOSA-N 381.432 4.444 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 84240470 YSHVXDATROKBCP-UHFFFAOYSA-N 396.413 4.142 0 40 GIAB Cn1cc(-c2ccccc2CNC(=O)c2csc(-c3cccs3)n2)cn1 89756592 LFPPAXQVLHPRFE-UHFFFAOYSA-N 380.498 4.202 0 40 GIAB O=C(CN(Cc1cccc(-c2cccnc2)c1)C1CC1)Nc1ccccc1F 89814123 FZOGHFRXDQEBOD-UHFFFAOYSA-N 375.447 4.491 0 40 GIAB COc1ccccc1[C@@H]1SCC(O)=Nc2c1cnn2-c1ccc(C(=O)O)cc1 95480085 PTDGDXOQKNERJR-SFHVURJKSA-N 395.440 4.003 0 40 GIAB Cc1coc(-c2ccc(C)c(NC(=O)N3CCc4c(ncn4C4CC4)C3)c2)n1 95942691 WFAXSWMDDOPTKI-UHFFFAOYSA-N 377.448 4.080 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)c(Cl)cn2)c1 95962661 KNYWGYDIOIIGSR-UHFFFAOYSA-N 393.679 4.088 0 40 GIAB CC(C)Cn1cc(C(=O)OCc2nc(-c3c(F)cccc3F)cs2)cn1 96011105 WUHOKZABPVJPFJ-UHFFFAOYSA-N 377.416 4.298 0 40 GIAB CCOc1ccccc1NC(=O)NCCn1nc(-c2ccncc2)cc1C1CC1 96121689 DAVKTVGVTFNTBG-UHFFFAOYSA-N 391.475 4.043 0 40 GIAB COCCN(C)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96154330 REIVYKNFDZEKJQ-UHFFFAOYSA-N 395.390 4.007 0 40 GIAB CO[C@](C)(CNC(=O)c1cc(Br)cs1)c1cccc(Cl)c1 96392732 YWDNCEJSOZXVIZ-OAHLLOKOSA-N 388.714 4.456 0 40 GIAB CCOc1ccc(C2=N/C(=C/C3=Cc4ccccc4OC3)C(=O)O2)cc1OCC 98002331 KFPFAXPCOFACJE-LDADJPATSA-N 391.423 4.147 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@H]1CC(O)(c1cccnc1)C2 100463836 UKZSOETWJXMJFB-IRXDYDNUSA-N 391.393 4.147 0 40 GIAB COc1ccc(-c2nn3c(O)cc(CSc4ccccn4)nc3c2C)cc1 100776358 HORYCPAHPFRKHF-UHFFFAOYSA-N 378.457 4.106 0 40 GIAB CCOc1ccc2cc(C(=O)N3CCC[C@H](CN4CCCCCC4)C3)[nH]c2c1 103093255 UVOXEOXUGNMCJN-GOSISDBHSA-N 383.536 4.295 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1O 106697739 XCFPGKFFVSOKLZ-NVNXTCNLSA-N 393.823 4.430 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222472250 GTZYTMYKXFLRKY-LJQANCHMSA-N 394.559 4.388 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3ccccn3)N21 222710957 RJUSZUDLJUIPMG-DUXKGJEZSA-N 389.528 4.306 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223090509 AEIKWDNXFNABDU-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223455804 BSQHOSNKHBMXKZ-WOJBJXKFSA-N 391.544 4.206 0 40 GIAB CC(C)(C)c1ccccc1OCCNS(=O)(=O)Cc1c(F)cccc1Cl 223701418 VYIFDULEIUAVKW-UHFFFAOYSA-N 399.915 4.275 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2c(C)cccc2C(C)C)ccc1Cl 223830492 CBQFHUHTJGRGDR-UHFFFAOYSA-N 381.881 4.359 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 223975814 MQIUVCLWDVPTBH-HNNXBMFYSA-N 395.908 4.238 0 40 GIAB COc1ccc(OCCCC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 224444962 HQUITUJIDSVPPK-UHFFFAOYSA-N 399.472 4.020 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 224666217 KQJRRXKWZTXHTK-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224812352 UWSPWHZHTJSFCS-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225053057 NPRWEVCKOHXPBZ-CQSZACIVSA-N 376.865 4.050 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225193031 DTVQJVLVOOOAAR-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB Cc1ccc(CCCNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225389616 FYTAQKNOFFBZLU-UHFFFAOYSA-N 381.545 4.349 0 40 GIAB CC[C@H](CNC(=S)Nc1ccc(N2CCCC2=O)cc1)Cc1ccccc1 225632679 XKHVCNBYZZXJMJ-KRWDZBQOSA-N 381.545 4.369 0 40 GIAB COc1ccc2oc(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cc2c1 226038029 WCWJSHUQDRPESJ-UHFFFAOYSA-N 378.211 4.038 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1 226245924 QLJRTZVFXJPZBJ-UHFFFAOYSA-N 395.890 4.102 0 40 GIAB Cc1ccsc1CN1CCC[C@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306141336 VSMHMZXSNJPWPD-KRWDZBQOSA-N 381.549 4.079 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)c1 408672205 MIWRZCLKZYEYBD-LVXYXVKQSA-N 390.483 4.481 0 40 GIAB CN(C)c1ccc(-c2cncc(C(=O)Nc3ccccc3-c3cn[nH]c3)c2)cc1 517623863 IYQXRFQEZDHFEL-UHFFFAOYSA-N 383.455 4.457 0 40 GIAB Cc1cc(C(F)(F)F)nc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)n1 542520856 NCHDLTVEEGWWDC-UHFFFAOYSA-N 394.374 4.429 0 40 GIAB O=C(NCc1ccccc1)c1cccc(NC(=O)[C@@H]2CCC(=O)c3ccccc32)c1 559568037 MVPJGFXLLPULSL-JOCHJYFZSA-N 398.462 4.315 0 40 GIAB CCOc1ccc(N=c2cc(Nc3ccc(OCC)cc3)n(C(=O)OC)[nH]2)cc1 575443048 NWFMQYBCFFNQFO-UHFFFAOYSA-N 396.447 4.204 0 40 GIAB CC(C)(C)OC(=O)N1CCC(c2cn3cccc3c(=Nc3nccs3)[nH]2)CC1 585263513 PGVVYUSQZAFZFL-UHFFFAOYSA-N 399.520 4.071 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)Cc1csc(-c3ccccc3)n1)CC2 604418842 KABTYRRVFQYKIX-SFHVURJKSA-N 394.496 4.174 0 40 GIAB CCn1nc(C)c(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615122922 BKMZKCKANQNFOD-HSZRJFAPSA-N 398.526 4.323 0 40 GIAB O=C(NCCn1cc(-c2ccccc2)nn1)c1cccc(Oc2ccccc2)c1 1637693895 WJHUPWWNIVQLKO-UHFFFAOYSA-N 384.439 4.167 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)C3(C(F)(F)F)CC3)CC[C@@H]2N1c1ccc(F)cc1 2037988558 VDHJKADPVRAWOH-CJNGLKHVSA-N 384.417 4.374 0 40 GIAB Cc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Cl)c2)cc1 714594 POSSECWWUGJXOJ-QGZVFWFLSA-N 382.769 4.258 0 40 GIAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 894541 JTNKBADCKDMOCB-BWWMBTDCSA-N 381.431 4.092 0 40 GIAB biogenic Cc1nc(SCC(=O)NC2CCCC2)c2c3c(sc2n1)C[C@H](C)CC3 1326221 PIDKXBRVJVNNST-LLVKDONJSA-N 375.563 4.275 0 40 GIAB O=C(Nc1ccc2oc3ccccc3c2c1)c1ccc(=O)n(Cc2ccccc2)n1 2632933 NMCAKCJDGXJFDD-UHFFFAOYSA-N 395.418 4.443 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)CCSCC(=O)Nc2ccc(C)c(C)c2)c1 2655157 KZGOUYRBCSZMNE-UHFFFAOYSA-N 391.558 4.066 0 40 GIAB COc1cccc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)c1 2798083 KZGJPDODQXFKTK-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB COc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc(OC)c1OC 3583538 WXKKGICKOSCNHB-UHFFFAOYSA-N 380.322 4.448 0 40 GIAB O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)[C@@H]1COc2ccccc2O1 4325407 VNUOLPQMFVBIFW-LBPRGKRZSA-N 381.240 4.382 0 40 GIAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 4734778 AFZVLTUJWMYUQF-IBGZPJMESA-N 397.862 4.168 0 40 GIAB COc1ccc(-c2onc3ccc(I)cc23)cc1OC 4785036 JWTJRUVZQUOMOM-UHFFFAOYSA-N 381.169 4.117 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)cc1 4816779 GWPWLRDRGBFBNY-OALUTQOASA-N 396.878 4.418 0 40 GIAB Cc1nc2ccc(NC(=O)C3CCCCC3)cc2c(=O)n1Cc1ccccc1 4847946 VNHZLZWICVLLOQ-UHFFFAOYSA-N 375.472 4.272 0 40 GIAB COc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCCc2ccccc2)cc1 4889920 UUSYXKLWQXSUKS-FQEVSTJZSA-N 395.480 4.014 0 40 GIAB Cc1ccc(OCC(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc1 5137152 WZFMLUBCIRRZGE-UHFFFAOYSA-N 384.476 4.304 0 40 GIAB CCc1ccc2c(c1)C(c1ccc(OC)c(OC)c1)=NNC(c1cccnc1)=N2 5444939 KEAVWWHXGKBECP-UHFFFAOYSA-N 386.455 4.095 0 40 GIAB CCc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 6570435 RHSGLORKLXJTIP-UHFFFAOYSA-N 397.544 4.131 0 40 GIAB CCOc1cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)ccc1OC 7699812 CPBPFGOFUGVUKB-XNTDXEJSSA-N 382.485 4.426 0 40 GIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H](C)Oc1ccccc1 7759386 HZUXPNZWFUUEEJ-CQSZACIVSA-N 385.851 4.206 0 40 GIAB CNC(=O)c1cccc(NC(=O)CN[C@H](c2ccc(C(C)C)cc2)C(C)C)c1 7804668 SZOSKUYISGQFFV-QFIPXVFZSA-N 381.520 4.095 0 40 GIAB COc1ccccc1CN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21 8046729 OIJRMBAMTCBLLT-UHFFFAOYSA-N 394.254 4.139 0 40 GIAB CC(C)(C)c1nnc(SCc2csc(-c3ccccc3Cl)n2)n1N 8709771 MIDVSVJEVKZRBX-UHFFFAOYSA-N 379.942 4.359 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3ncc(NC(=O)c4ccc(F)cc4)c(=O)n23)C1 9029107 FPGYQKVBOLPMHN-ZDUSSCGKSA-N 399.491 4.298 0 40 GIAB Cc1ccc(CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 9273360 DJFATAIWBUHGKQ-UHFFFAOYSA-N 393.516 4.053 0 40 GIAB CCOC(=O)c1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1 9561441 CSMKXYKIJKGEMG-UHFFFAOYSA-N 387.443 4.353 0 40 GIAB CCn1cc(C(=O)Nc2ccc(C)cc2C)c2nn(-c3ccccc3)c(=O)c-2c1 9661459 FZULYVLXXMSAJH-UHFFFAOYSA-N 386.455 4.028 0 40 GIAB COc1ccccc1CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9791760 JFOQFBOFAMSQOZ-OAQYLSRUSA-N 384.476 4.005 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C(C)C)C(C)C)c2)cc1 10314201 JSNCPNDUKLFMHO-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB COc1ccccc1OCCN(C)Cc1c(-c2ccco2)[nH]c2ncccc12 12222421 VUFZXVBIBUVMCZ-UHFFFAOYSA-N 377.444 4.342 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCCCCOc1ccc(F)cc1 12392920 HPYBZHTUDNSROY-UHFFFAOYSA-N 385.464 4.242 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C(C)C)cc1Cl 12775955 QELAVAAMQUSMCG-UHFFFAOYSA-N 395.908 4.193 0 40 GIAB COc1ccc(O)c(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12883579 HEAQZBGLPXAYTG-UHFFFAOYSA-N 392.459 4.028 0 40 GIAB Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2ccccc2)nn1-c1ccc(Cl)cc1 12930518 ILCNROZVKUWMHL-IBGZPJMESA-N 393.874 4.172 0 40 GIAB O=C(c1ccccc1)N(Cc1cccs1)c1ccc(CN2CCOCC2)cc1 12972073 UBYWIMLZYBCANY-UHFFFAOYSA-N 392.524 4.427 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12977912 BOELZLLRPCWHHR-HZPDHXFCSA-N 385.895 4.018 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12989884 YPUNLRDMIBNBBQ-OAHLLOKOSA-N 380.488 4.282 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1 15619610 FWGPQRLGGMWSTM-HNNXBMFYSA-N 385.895 4.461 0 40 GIAB C[C@@H](NCc1ccccc1OCC(=O)N1CCCC1)c1ccc2c(c1)CCCC2 17317350 GUQBEDFIXGKDFC-LJQANCHMSA-N 392.543 4.417 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCCO3)cs1)c1ccc2oc(O)nc2c1 19346396 HVTKFUVPGSSRHL-UHFFFAOYSA-N 393.424 4.234 0 40 GIAB CCn1c(C(C)C)nc2cc(NC(=O)c3ccc(Cn4ccnc4)o3)ccc21 19524259 CYHOIBJHMRBZGU-UHFFFAOYSA-N 377.448 4.270 0 40 GIAB CCn1cc(CN2C[C@H]3CC[C@](O)(c4ccc(C)cn4)[C@H]3C2)c2ccc(F)cc21 19524738 FWNWRNIBBSAMPB-QATBIIFWSA-N 393.506 4.233 0 40 GIAB Cc1nnc2n1C[C@H](c1cccc(NC(=O)C(C)(C)c3cccc(F)c3)c1)CC2 19698179 UCZPXUZMPCYJHH-QGZVFWFLSA-N 392.478 4.372 0 40 GIAB O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)c1cccc(Cl)c1 19819290 LXEHDXZLCVEVFT-UHFFFAOYSA-N 377.831 4.190 0 40 GIAB Cc1ccc(C)c(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 20461863 BVLQTNOENIFUFK-UHFFFAOYSA-N 376.422 4.214 0 40 GIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2ccccc2F)c2ccccc2N1 22240510 KWVCPQAILCUFFL-HNNXBMFYSA-N 398.381 4.224 0 40 GIAB COc1ccccc1CN(C)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C 22990842 LECYNDAUSXJLBS-UHFFFAOYSA-N 381.501 4.466 0 40 GIAB O=C(c1ccc(O)c(Cl)c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 23648897 FQOAEQAKLCNOMQ-UHFFFAOYSA-N 398.812 4.022 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc[n+]([O-])c1 23723442 BWPMTCAPRFKTGV-SFHVURJKSA-N 391.858 4.017 0 40 GIAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)N1CCC[C@H]1c1cccs1 28079023 SIKPLSQBLGQMAW-OCCSQVGLSA-N 375.515 4.207 0 40 GIAB COc1cccc(-c2cc(C(=O)NCc3csc(-c4ccccc4)n3)n[nH]2)c1 28244900 CJNQZPCYLJUJRF-UHFFFAOYSA-N 390.468 4.139 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31961221 VVDPXBVFAMTYFP-UHFFFAOYSA-N 382.485 4.065 0 40 GIAB O=C(Nc1ccc2ccccc2n1)c1cn(-c2ccccc2C(F)(F)F)nn1 32816986 MAUIQWNCNSGYBZ-UHFFFAOYSA-N 383.333 4.087 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)[C@H]1COc2ccc(Cl)cc2C1 32848175 HUVOFLKBMLUFNW-CYBMUJFWSA-N 385.769 4.106 0 40 GIAB Cc1nc(Sc2nnc(-c3ccccc3)c3ccccc23)sc1CC(N)=O 32871915 KUQVZAFAXZJQOA-UHFFFAOYSA-N 392.509 4.241 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35271107 RLODBYXRKBOUDU-HOTGVXAUSA-N 385.895 4.018 0 40 GIAB COCCN1CCCc2ccc(NC(=O)c3ccc(Br)cc3)cc21 35588049 WZJTVOMKIQHCMP-UHFFFAOYSA-N 389.293 4.100 0 40 GIAB COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2cc(-c3ccccc3)nn12 36615692 AKRCXDPTQVHHPR-UHFFFAOYSA-N 395.365 4.451 0 40 GIAB COCCN(C(=O)c1oc(Br)cc1C)c1nc2ccccc2s1 44469241 GCLKEMXWSOGDGJ-UHFFFAOYSA-N 395.278 4.253 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)c1C 44911658 BKFBJTCDAARDLJ-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n1 48265643 BDWRNXJYTZUWRL-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB COc1cc(C(=O)Nc2ccccc2-n2cccn2)ccc1OC1CCCC1 48275702 CYFMHQGYLHSLDW-UHFFFAOYSA-N 377.444 4.455 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1nnc2ccccn12 52759175 LPCDOKPEGMTMNU-GFCCVEGCSA-N 389.440 4.090 0 40 GIAB O=C(NC1CCN(CC2CCCC2)CC1)N[C@H]1CCOc2c(Cl)cccc21 58412927 GZXKEFDHHZSARO-IBGZPJMESA-N 391.943 4.117 0 40 GIAB CCN(CC)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1 58687871 DFCADDOOPUXXIC-UHFFFAOYSA-N 376.382 4.164 0 40 GIAB O=C1NCCCC[C@H]1Oc1ccc(OCc2ccc(F)c3cccnc23)cc1 65562939 ANOLISXIYDGBHO-HXUWFJFHSA-N 380.419 4.000 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@H]1C[C@H]1c1cccc(F)c1 67107591 DVBGPCKKXNLPMI-GJZGRUSLSA-N 383.448 4.192 0 40 GIAB Cc1c(F)cccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCc1ccco1 67299361 LSZOGOYTSLNNSI-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB CC(C)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1 71328468 WGSURWQBKDREFF-UHFFFAOYSA-N 399.288 4.344 0 40 GIAB CC(C)n1c(SCC(=O)Nc2cccnc2)nnc1-c1ccc(Cl)cc1 72191585 TWGGNISYUAKEFF-UHFFFAOYSA-N 387.896 4.305 0 40 GIAB Cc1cccc(NC(=O)[C@@H]2CSCN2C(=O)c2nccc3ccccc23)c1C 84218665 YOLSDPPPTXMQLU-IBGZPJMESA-N 391.496 4.005 0 40 GIAB O=C([C@@H]1C[C@@H]1c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 95469941 QVUNJUAAHQAZOE-RTBURBONSA-N 388.433 4.153 0 40 GIAB CC1CCC(N(C)C(=O)c2cncc(C(=O)N(C)C3CCC(C)CC3)c2)CC1 95949577 KAHSXKZNJDQPGY-UHFFFAOYSA-N 385.552 4.383 0 40 GIAB Cc1cc2oc(=O)cc(COc3cccc4c3NC(=O)CO4)c2cc1C(C)C 97230612 SEIHKRGZMVIXNH-UHFFFAOYSA-N 379.412 4.135 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)c(F)c1 98072797 XLDXQKXJOJRMJF-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103819017 MXPYPOGAFAAQBA-JZFKGDSASA-N 381.438 4.385 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 136694473 WCLXZTZWKMSKDC-DLPLYFIVSA-N 390.483 4.481 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)N1CCCCC1 205797332 RWBHYMBPORCZPT-NTEUORMPSA-N 399.299 4.042 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c(C)c1 222526380 BXRGJSKOOWTINK-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 222886282 REYTXUKZKUSYPZ-WOJBJXKFSA-N 380.492 4.394 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222986277 HZCKGXBNFWETOX-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)Cc1ccc(Cl)cc1F)CC(C)(C)O2 223225988 PSGNDQRFWFUJOS-QGZVFWFLSA-N 377.843 4.449 0 40 GIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223524659 PWZJIAHZGVNVJS-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223544759 AKCGOSDTNXYOCN-UXHICEINSA-N 377.517 4.032 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(C)C 223558273 VVLSCAIODUZWNR-UHFFFAOYSA-N 399.512 4.329 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223640427 CHUOJJFNNLMGQV-IBGZPJMESA-N 398.572 4.339 0 40 GIAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1ccc(N2CCCC2)nc1 223910632 SNQHDSOFMUIREK-UHFFFAOYSA-N 378.501 4.428 0 40 GIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1F 224894429 VEAMFGBDNNMAQV-VQTJNVASSA-N 380.492 4.353 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Br 224919136 WROVKDWMAZWFBP-UHFFFAOYSA-N 389.293 4.375 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1OCC(C)C 225805347 CIMYFGOLUQRRSF-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)COc2cccc(C(F)(F)F)c2)cc1C 225814855 HOYNDYOFTRHNHS-OAHLLOKOSA-N 381.394 4.285 0 40 GIAB COc1ccc(-n2cccc2CNC(=O)c2ccc3nc(Cl)oc3c2)cc1 225985175 PBQOUQYPTNDDIW-UHFFFAOYSA-N 381.819 4.211 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1-c1ccc(C(=O)O)o1 226353305 SCVLBWUACYHEOX-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)no1 257235231 GWZHHQNHDMKECN-JCNLHEQBSA-N 393.491 4.116 0 40 GIAB O=C(N1CCC[C@H]1CCc1ccncc1)C1(Cc2ccccc2F)CCOCC1 257290830 QEMQRPJOSFGOCF-NRFANRHFSA-N 396.506 4.184 0 40 GIAB Cc1noc(C)c1CC(=O)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](CC(C)C)C1 257297523 RHQPBZPNCOEJCX-LAUBAEHRSA-N 387.499 4.348 0 40 GIAB Cc1noc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257328307 XFCBLZQMSQVELU-FQEVSTJZSA-N 377.444 4.470 0 40 GIAB Fc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5cccnc5)C4)nn3c2)c1 306140815 VEOZHIPCRSTAJE-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 408624867 CUZGNOMPDIRHAI-UHFFFAOYSA-N 383.473 4.430 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 408628012 PKSQTYBQVIIEQE-UHFFFAOYSA-N 381.457 4.298 0 40 GIAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C)c1ccccc1 408998238 KZYOERYVFMNDNC-MOPGFXCFSA-N 386.495 4.201 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1 524700929 JLMBEBMCALUZSA-CQSZACIVSA-N 376.859 4.007 0 40 GIAB CC[S@](=O)[C@@H]1CCC[C@H](NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 531171938 HOOMISFTRBKMBA-PGXXRXHMSA-N 399.482 4.061 0 40 GIAB CC(=O)Nc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1 585270115 FRDJSOSDSNHGAV-DEOSSOPVSA-N 396.531 4.058 0 40 GIAB CC(C)CC(=O)N1CCCCCCCN(C(=O)[C@H]2CCCN2)Cc2ccccc21 643587456 DMWVOQLNKQGCJK-OAQYLSRUSA-N 399.579 4.110 0 40 GIAB COCc1csc(NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)n1 654009626 DKPHLAUKRDBTFX-UHFFFAOYSA-N 395.475 4.444 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615121170 MZVMJSALXVPTGH-HSZRJFAPSA-N 399.510 4.413 0 40 GIAB O=C(CC1[C@H]2CCC[C@H]1CN(Cc1ccc(F)c(F)c1)C2)NCc1ccco1 2055745988 XNJADPDQNPLMJX-IRXDYDNUSA-N 388.458 4.112 0 40 GIAB COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 780467 IECUKMMNEOYYSL-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB COc1cc(NC(=O)COc2c(C)cccc2C)c(OC)cc1Br 943331 HDRHYCQXGAWTQK-UHFFFAOYSA-N 394.265 4.101 0 40 GIAB Cc1ccccc1-n1c(C)nc2cc(NCC(=O)c3ccccc3)ccc2c1=O 1718146 LJRASRSYADHMBM-UHFFFAOYSA-N 383.451 4.297 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1nc2ccccc2[nH]1 1886752 JTJRFESBMGHWPT-UHFFFAOYSA-N 392.286 4.388 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1 2423381 CKLQWBPJRNEMAV-MSOLQXFVSA-N 397.866 4.045 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2cccc(Br)c2)cc1 2619410 ISCZXQRQANXRDF-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB CCCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)ccc2C)c2ccccc21 2722224 KTBADDNNMNGZJA-UHFFFAOYSA-N 384.501 4.081 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1OCC 2746066 KUKMUXJYWFZNTN-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB C[C@@H](Nc1ccccc1C(N)=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3315976 MWMJIMXUOMVNFX-MRVPVSSYSA-N 386.666 4.185 0 40 GIAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CC(C)C)CC2=O)c1 4033556 NYJFVPOZRFQBJW-INIZCTEOSA-N 393.487 4.230 0 40 GIAB Fc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1 4149016 YQUPGUIINQQQEN-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB O=S(=O)(CCc1nc2ccccc2s1)c1ccc(Br)cc1 4546893 ACJWKYKKPBVNPQ-UHFFFAOYSA-N 382.304 4.075 0 40 GIAB Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC(C)C)cc4)c3)nn12 4555435 VSRJGJIAEFODIW-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 5142525 NCXWDHOWTGZEKM-UHFFFAOYSA-N 377.231 4.362 0 40 GIAB CCOc1ccccc1NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 5269330 BIQRTMIWCSQEGF-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB O=C(c1cccn(Cc2ccccc2Cl)c1=O)N1CCCc2ccccc21 5269965 BXPZTNAQNSJYIU-UHFFFAOYSA-N 378.859 4.143 0 40 GIAB CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 5985388 HMBNPSDQCXWADM-OAHLLOKOSA-N 382.504 4.069 0 40 GIAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O 6034790 ATJRCFGIMPVMCX-AWEZNQCLSA-N 399.491 4.455 0 40 GIAB COc1cccc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)c1OC 6283019 FUQIPXRVWXKZAI-AWEZNQCLSA-N 383.835 4.221 0 40 GIAB CC(C)Cn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O 6364629 DDZLTJKDAKXAEU-UHFFFAOYSA-N 399.560 4.151 0 40 GIAB Cc1c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cccc1C(=O)O 6571302 AKZLDLDIQXPMDW-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN(CC)CC)cc2)cc1 6629889 SXULNTFGDNRJCV-UHFFFAOYSA-N 385.533 4.054 0 40 GIAB C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)C(c1ccccc1)c1ccccc1 6646022 VBVJWHXKLWDPRB-NCELDCMTSA-N 393.531 4.346 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2nonc2-c2ccc(F)cc2)cc1Cl 6670027 DXINALIRZBGSTJ-UHFFFAOYSA-N 382.178 4.443 0 40 GIAB CCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1cccc(Cl)c1 6757819 FDJSGCVLFXFXRC-UHFFFAOYSA-N 383.860 4.229 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1C 6847651 QSUYSRVGJRBPSN-UHFFFAOYSA-N 394.456 4.340 0 40 GIAB O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)C1CC1 6865219 COIPUFVVADJDJY-QHCPKHFHSA-N 398.462 4.471 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc2ccccc2n1 6993812 DWILCKLTYSEOQD-UHFFFAOYSA-N 375.409 4.339 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(Br)cc2C(=O)O)cc1Cl 7604154 NXSYXTGKYNVTJX-UHFFFAOYSA-N 398.640 4.127 0 40 GIAB COc1cccc([C@H](CNC(=O)C(c2ccccc2)c2ccccc2)N(C)C)c1 7684555 KHQUKZBDLIQFNW-QHCPKHFHSA-N 388.511 4.246 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 7795663 JGRUKSPZFJFRCZ-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB C[C@H](NC(=O)CSc1nc(O)c2ccccc2n1)c1ccc2ccccc2c1 7943094 JLMXWQBIMURFCE-AWEZNQCLSA-N 389.480 4.458 0 40 GIAB CSc1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 8310547 KRRCRBUSZTXSMS-SFHVURJKSA-N 398.528 4.345 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1SC[C@H]1CCCO1 8328052 VYMYTCYHGWKORK-GOSISDBHSA-N 396.512 4.337 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCCSCc1ccccc1Cl 8497009 VKHDJPJNKWWCAD-CQSZACIVSA-N 379.909 4.166 0 40 GIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 8718466 VFKRQJKSDWZPBT-QFIPXVFZSA-N 392.842 4.143 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c1C 9117226 JDMWOYBCHTYFRS-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CC[C@@H](C)NC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12 9340249 UAGVTACHEBJZRY-LLVKDONJSA-N 398.488 4.373 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9579301 HESZFYPOBZZCIU-LJQANCHMSA-N 397.478 4.033 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10329446 LDUZSFDRNIGKAK-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB CC(C)n1ncc2c(C(=O)O[C@@H]3CCCCC3=O)cc(-c3cccs3)nc21 11048457 KKGVGTNCBHLHLW-QGZVFWFLSA-N 383.473 4.409 0 40 GIAB Cc1cc(OS(=O)(=O)c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1 11851948 VRRIGXUJIBUUAD-UHFFFAOYSA-N 383.256 4.255 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@H](C)CCc3ccco3)CC2)nc2ccccc21 12116404 JATYBCJQLDKUKP-QGZVFWFLSA-N 394.519 4.003 0 40 GIAB O=C(Cc1cnc(-c2ccccc2F)s1)NCCc1c[nH]c2ccccc12 12322588 NGDFSXIXGJWWHN-UHFFFAOYSA-N 379.460 4.332 0 40 GIAB CCOc1ncccc1C(=O)Nc1nnc(SCc2ccc(C)cc2)s1 12770097 GUCJGGSMMDXIPO-UHFFFAOYSA-N 386.502 4.185 0 40 GIAB COc1ccc(-c2nc(-c3ccc(CCNC(C)=O)cc3)cs2)cc1OC 12794296 LQEJGNMGXLHODT-UHFFFAOYSA-N 382.485 4.173 0 40 GIAB CCC(C)(C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 12864923 HXVRLBIJGDLZGH-NSHDSACASA-N 379.551 4.320 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1cc(Cl)c(OC)c(OC)c1)O[C@@H](C)C2 12978472 JHQRQPVKJDFFAN-NSHDSACASA-N 391.851 4.332 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)c1C 13007227 OKTUEAKCTQAVHY-SFHVURJKSA-N 393.487 4.068 0 40 GIAB Cc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1C 15396840 BIFFBJPUIAMMQB-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O 15578143 HOORKRCLHPXXDF-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccc(Br)c1 16493464 DSKRWLOJFLIQNE-UHFFFAOYSA-N 386.249 4.461 0 40 GIAB Cc1cccc(O[C@@H](C)c2nnc(NC(=O)CCc3ccncc3)s2)c1C 19235689 UGCFROUBXZRFKG-HNNXBMFYSA-N 382.489 4.261 0 40 GIAB COc1cc(C)c(CN2CCCC[C@H]2c2ncc3c(n2)CCN(C)C3)c(C)c1C 19566944 OCPJBNNQDBDBKP-QFIPXVFZSA-N 394.563 4.126 0 40 GIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)c1 19929248 SYZHOBJQJQRPOD-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1Cl 20105030 YRXKZWQSBZRKJY-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB O[C@@H](CSc1ccc(Cl)c(Cl)c1)CN1CCN(c2ccccc2)CC1 20387488 BHTNAJHZNPSVAI-MRXNPFEDSA-N 397.371 4.269 0 40 GIAB Cc1cc(CN[C@H]2CCN(Cc3ccccc3)C2)c(C)n1-c1ccnn1C(C)C 22912516 BWGCPTIZXZGWLY-QHCPKHFHSA-N 391.563 4.236 0 40 GIAB CCN(C(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1)c1ccccc1 23143344 UIKBPIHCKNSNKN-UHFFFAOYSA-N 392.528 4.475 0 40 GIAB Cc1ccccc1CN1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 24260178 SYRBPCOGZKTFIE-UHFFFAOYSA-N 378.447 4.352 0 40 GIAB CCc1nnc(NC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)s1 24924505 HMYATPPVMVBSNX-UHFFFAOYSA-N 391.456 4.378 0 40 GIAB Cc1cc(OCC(=O)Nc2nccs2)c(Br)c(C)c1Cl 28232607 QNTCCPVDELLXJP-UHFFFAOYSA-N 375.675 4.193 0 40 GIAB CC(=O)c1ccc(OCc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)o2)cc1 28234904 XTRSNVGYJIZQJA-UHFFFAOYSA-N 398.503 4.100 0 40 GIAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)c1 32094703 MVFRUOMODLTKIO-QGZVFWFLSA-N 394.406 4.178 0 40 GIAB CCCn1c(SCc2noc(-c3cccc(C)c3)n2)nc2ccccc2c1=O 32323598 JKVXLASPIQNCJW-UHFFFAOYSA-N 392.484 4.457 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)COc1cccc(Br)c1 32781324 CKODSYSVKWDBDD-OAHLLOKOSA-N 380.307 4.425 0 40 GIAB CSc1ccc(-c2noc(-c3nn(-c4ccc(C)c(C)c4)ccc3=O)n2)cc1 33300393 CXUZCAGIPKDYAN-UHFFFAOYSA-N 390.468 4.288 0 40 GIAB COc1ccc(-n2nnc(-c3nsc(Nc4ccc(Cl)cc4)n3)c2C)cc1 33302075 OUSLBGDZQUXTAQ-UHFFFAOYSA-N 398.879 4.500 0 40 GIAB COc1cccc(C(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1 35315041 DRGBWELKIZCDKY-UHFFFAOYSA-N 378.409 4.000 0 40 GIAB Cc1oc2ncn(Cc3ccccc3)c(=O)c2c1C(=O)Nc1ccc(Cl)cc1 35672422 MXYDEGSDLWTNQZ-UHFFFAOYSA-N 393.830 4.252 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)CCc3ccccc3)n2)cc1 35730394 SDVDMCJNYDCSBA-LJQANCHMSA-N 377.444 4.042 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)s1 40074289 KPOHETWGJASKCJ-FZKQIMNGSA-N 376.497 4.136 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@@H](c1ccc(F)cc1)C(C)C 40103804 KJKOQBMZWPWJGO-JOCHJYFZSA-N 398.526 4.405 0 40 GIAB CC(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)cc1 40130401 BMGVYZHSGWDZPU-ZDUSSCGKSA-N 399.434 4.379 0 40 GIAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)cc1 40287310 XWEJZVMHJDVTBC-AWEZNQCLSA-N 383.354 4.061 0 40 GIAB CSc1nnc(SCC[S@@](=O)c2cc(Cl)ccc2Cl)s1 42570958 NCMMHXMAODVFIA-FQEVSTJZSA-N 385.388 4.467 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 45830704 VNXRADMRXKCRPA-UHFFFAOYSA-N 398.459 4.441 0 40 GIAB O=C(NCc1noc(-c2ccsc2)n1)c1cc2c(s1)-c1ccccc1OC2 58228409 JUEZTBYXIZXSCR-UHFFFAOYSA-N 395.465 4.349 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 59435056 IBARFTDMGIZZGS-BUHFOSPRSA-N 386.407 4.289 0 40 GIAB CCc1cccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 68835028 MEAMKDDHIRFMGX-UHFFFAOYSA-N 391.437 4.029 0 40 GIAB C[C@H](SCC(=O)N[C@H](C)c1ccc2c(c1)CC(=O)N2)c1c(F)cccc1F 78702775 UMNNQCQRSNSGLB-NEPJUHHUSA-N 390.455 4.131 0 40 GIAB FC(F)Oc1ccc(N2CCO[C@H](c3ccc(Br)cc3)C2)nc1 89783435 MUPBSQIXZCFINU-AWEZNQCLSA-N 385.208 4.023 0 40 GIAB CCCC[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 95483660 MMPNJVSWEOJWGD-FHWLQOOXSA-N 384.863 4.209 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)c2ccccc21)NCC1CC1 96052663 MEWRKBKXKOMOJC-HXUWFJFHSA-N 378.516 4.217 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1 102549130 XVNKCNDJJDNSNE-USNOLKROSA-N 389.451 4.058 0 40 GIAB CC1(C)OC[C@@H]([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1 123282431 POPWCUOLVRXTBA-ARWHUYQPSA-N 390.564 4.337 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N[C@H]3COc4ccccc43)cc12 195738759 MHYGTDUWXRNSFL-SFHVURJKSA-N 389.480 4.318 0 40 GIAB O=C(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)C1CCOCC1 206891890 MEJMDWJYJXAHKS-UHFFFAOYSA-N 380.473 4.314 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 216382176 LDEPMZIGJFMYPI-UHFFFAOYSA-N 380.897 4.396 0 40 GIAB CCC[C@@H](C)Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O 217613172 IXRVZHLXQYEOJE-CABCVRRESA-N 390.505 4.025 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C 224142736 BQORBKKVTNJGAG-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccccc1 224156622 MEBBFNUFVFVTDQ-FGZHOGPDSA-N 397.507 4.444 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224775821 PELYZRWIXUIFKC-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCC 225288180 KMDHEBAZDMNAAQ-JOCHJYFZSA-N 380.532 4.343 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1 225582608 HQYKXWLNKLQAKX-HNNXBMFYSA-N 397.972 4.068 0 40 GIAB COc1ccccc1-c1cc(C(=O)NCc2cccnc2-c2cccs2)[nH]n1 225761340 FGEWVGFRTVBPSG-UHFFFAOYSA-N 390.468 4.139 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OC 225810588 NQROJEYTADKSLG-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB Cc1cccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 225980405 TYDKXZJTSUSSBD-UHFFFAOYSA-N 394.496 4.001 0 40 GIAB Cc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1N 226269119 VXKWSRXEHLABOQ-UHFFFAOYSA-N 380.229 4.051 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257273544 NHBNICDJEIJULX-HXUWFJFHSA-N 380.419 4.147 0 40 GIAB Cc1ccc(Cc2cc(C)nc([C@H]3CN(C(=O)C4CCCC4)CCO3)c2)cc1 257289447 PYQNMIVFFHZSOJ-HSZRJFAPSA-N 378.516 4.379 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)C1 260522599 VMTVBAIHIXKTBC-HKBOAZHASA-N 385.596 4.016 0 40 GIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1 408767837 PQLKQDOXLVUMOB-OVHOFWQVSA-N 379.279 4.204 0 40 GIAB O=C1N/C(=C/c2ccc(Br)s2)C(=O)N1c1ccc(Cl)cc1 409175038 YKKVFZHSZMKCMR-YRNVUSSQSA-N 383.654 4.261 0 40 GIAB CCc1csc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)n1 552182417 UXGUFJSLVYPBQB-UHFFFAOYSA-N 398.488 4.099 0 40 GIAB CC(=O)Nc1ccc(OS(=O)(=O)c2cccc3cccnc23)c2ccccc12 11851911 DAOKXEUCCUTIEA-UHFFFAOYSA-N 392.436 4.114 0 40 GIAB O[C@@H]1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1 8149482 BZRUOXNXYLCSGN-QGZVFWFLSA-N 388.496 4.381 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)o1 29885113 CMIJOOWDOKAJDN-CZVHJPAMSA-N 398.547 4.084 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccnc1 1361244 AQQPSQCPJKUJBM-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB O=C(NCc1ccccc1)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccc(F)cc1 1369025 QPGICWBLGNPWNH-VXKWHMMOSA-N 381.495 4.211 0 40 GIAB COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3 1740637 AECCJUJXNOJGBB-UHFFFAOYSA-N 395.455 4.153 0 40 GIAB in-vivo Cc1nn(C)c2ncc(C(=O)N(CCc3ccccc3)Cc3cccs3)cc12 32899721 PEXKKYBFDJEELQ-UHFFFAOYSA-N 390.512 4.223 0 40 GIAB C[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1 32843276 DFGYCUYRUIJTIM-SFHVURJKSA-N 397.478 4.331 0 40 GIAB O=C(COc1ccc2c(c1)OCO2)N[C@H](c1ccccc1)c1ccc(Cl)cc1 8183863 PQMLCOHZNTUVEF-JOCHJYFZSA-N 395.842 4.353 0 40 GIAB CC(C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 4953126 QVXIGXNZMHIXLF-TZMCWYRMSA-N 386.805 4.335 0 40 GIAB O=C(CSCC(=O)c1ccc(Cl)cc1)N[C@H]1CCCC[C@@H]1C(F)(F)F 97010980 PAGJQVQFCXONDR-KBPBESRZSA-N 393.858 4.493 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6382400 URRUXTNZXNEGEE-HUUCEWRRSA-N 390.480 4.030 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc(C)cc(N)n3)ccc21 7048016 SAMZUOWGZFEAKP-UHFFFAOYSA-N 391.500 4.226 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1 795348 ZGRZZBUDTOYURL-RXMQYKEDSA-N 386.182 4.270 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@H]1Cc2ccccc2O1 24219164 ZMVYZOBQGVRCGS-OAQYLSRUSA-N 379.481 4.289 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3ccc(Br)cc3)n(C)c12 100878920 SIMHUKGBRPSYLR-HTXNQAPBSA-N 391.290 4.142 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1 12549866 ZHZYNNKGSLCBOS-IRXDYDNUSA-N 383.517 4.425 0 40 GIAB COCCn1c(C)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1C 106693746 UHKPPOLLBOLVRN-WQRHYEAKSA-N 388.464 4.127 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1cc(F)ccc1F 57486595 WVVZIXSHWXCXMN-UHFFFAOYSA-N 398.344 4.261 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl 3269154 CQZBRCYLAAYRAE-BXKDBHETSA-N 378.683 4.499 0 40 GIAB Clc1ccc(-c2noc(CN3CCN(c4cccc(Cl)c4)CC3)n2)cc1 58019916 BOECSYCOXFMRCY-UHFFFAOYSA-N 389.286 4.366 0 40 GIAB CC(=O)N(c1nc(COC(=O)Cc2ccsc2)cs1)c1ccccc1F 24851916 LAWFMXBQYLIHER-UHFFFAOYSA-N 390.461 4.314 0 40 GIAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 20112795 JWBATPMNYOQAST-JTQLQIEISA-N 390.288 4.050 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1cc(Cl)nc2ccccc12 10235065 MPGCAELBLLRTOV-UHFFFAOYSA-N 376.847 4.063 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)CCCOc1ccc(Cl)cc1 20489443 MTBURCRSLQKYFX-UHFFFAOYSA-N 383.879 4.310 0 40 GIAB O=C(c1ccsc1)N1C[C@@]2(CCN(Cc3cccc(F)c3)C2)c2ncccc21 306143840 YNZUMIJYNPFWPT-QFIPXVFZSA-N 393.487 4.086 0 40 GIAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 24959030 JUHMKROJXPKZBG-QRWLVFNGSA-N 388.458 4.213 0 40 GIAB Cc1ccc(-n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1C 2290361 SCEKBUFVSYTADH-UHFFFAOYSA-N 387.487 4.159 0 40 GIAB CCc1cc(C(=O)N[C@@H](C)CC)c2c(C3CC3)nn(Cc3ccccc3)c2n1 36621717 YKVWMUXZJRBSBS-HNNXBMFYSA-N 376.504 4.448 0 40 GIAB Cc1ccc(-c2noc(CSCC(=O)Nc3ccc(F)c(F)c3)n2)cc1 28907871 UELXGOOAJFNBNT-UHFFFAOYSA-N 375.400 4.195 0 40 GIAB O=S(=O)(c1cccc(-c2cn3cc(Cl)ccc3n2)c1)N1CCCCCC1 2436601 AAAZEBVIKVOIPE-UHFFFAOYSA-N 389.908 4.219 0 40 GIAB Cc1ccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)CC2)c(C)c1 2406030 RYGWKZFIRWXOJU-UHFFFAOYSA-N 375.451 4.194 0 40 GIAB CCN(Cc1ccccc1C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 59421185 KKESKIGMABFUMA-UHFFFAOYSA-N 375.398 4.012 0 40 GIAB CN(C)Cc1ccccc1CNC(=O)Nc1cccnc1Oc1ccccc1 48356641 MPFPYCMMAHDJHL-UHFFFAOYSA-N 376.460 4.257 0 40 GIAB CC(C)c1ccc2c(c1)[C@@]1(Nc3ccccc3C(=O)N1Cc1ccco1)C(=O)N2 48310848 MASRDBKWJLPKSN-QHCPKHFHSA-N 387.439 4.276 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CC3)c2)cc1 3445562 UUZZRJAKYXEVCF-UHFFFAOYSA-N 386.517 4.031 0 40 GIAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCC(C)CC2)s1 13137587 KVLCMNFJEWGAPG-ZDUSSCGKSA-N 392.550 4.029 0 40 GIAB Cc1cc(C)cc(CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c1 8327719 RIHYXYQVLWKUBC-IBGZPJMESA-N 387.277 4.033 0 40 GIAB CCCCn1c([C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21 4033557 LYRDHOIKKCUAHC-MRXNPFEDSA-N 393.487 4.374 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2N)cc1 6060305 XMIOQOSECATFPY-SNVBAGLBSA-N 381.259 4.322 0 40 GIAB Clc1cccc(-c2nc3c4cnn(-c5cccc(Cl)c5)c4ncn3n2)c1 5195088 YEZXQWSFLMEQCC-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1 4418075 QSQCDOVULPPOKR-UHFFFAOYSA-N 393.418 4.195 0 40 GIAB O=C(O)c1ccc(CSCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 8718236 QKBOASJZKJICFJ-UHFFFAOYSA-N 383.513 4.099 0 40 GIAB COc1ccc(-n2nnnc2SCCOc2c(Cl)cccc2Cl)cc1 6786808 XJUIRVQPHSBHJF-UHFFFAOYSA-N 397.287 4.149 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1ccc2c(c1)CCC2 5958274 YZJGLSAZAIRBJP-LJQANCHMSA-N 376.485 4.281 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCc2ccccc21)c1ccccc1 7600741 INVXYDDFZYTUMS-SFHVURJKSA-N 399.494 4.179 0 40 GIAB Cc1cc2occ(CC(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)c2cc1C 7814585 JXUGXWRRKDLPGY-UHFFFAOYSA-N 393.411 4.227 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 7848555 WCCKVWNRVOOJTQ-ZDUSSCGKSA-N 391.393 4.271 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1ccc2c(c1)CCC2 8073131 SHAFQBDLECMSFV-UHFFFAOYSA-N 388.515 4.048 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)c2ccc(COC(C)C)cc2)CC1 8026723 LXDVEDVQYWZKGV-UHFFFAOYSA-N 381.520 4.006 0 40 GIAB CCCCN(C)C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 9485782 KTPRMYWQBFHOSV-UHFFFAOYSA-N 379.456 4.406 0 40 GIAB biogenic O=C1CCCc2cc(C(=O)Nc3nnc(-c4ccccc4Cl)s3)ccc2N1 84514919 OGEBONLRKYYSCA-UHFFFAOYSA-N 398.875 4.386 0 40 GIAB CCc1cccc(C)c1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 409138147 YHZNBWHJRHXWBX-UHFFFAOYSA-N 396.512 4.115 0 40 GIAB COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc1OC(C)C 85412514 TZKHOTKETVOOSO-KRWDZBQOSA-N 375.494 4.439 0 40 GIAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc2c(s1)CCCCCC2 95948625 OISYHOGYTZHLGD-RHSMWYFYSA-N 382.529 4.415 0 40 GIAB O=c1[nH]c(CSc2nnc(C3CC3)n2Cc2ccccc2)cc2ccccc12 95945758 VJQUMKCYHRRPNJ-UHFFFAOYSA-N 388.496 4.338 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(=O)N1CCCCC1 408627455 ZUOZIEZCOKHCGU-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COCc1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1 26032052 ZLWTYWLGRXBAPA-UHFFFAOYSA-N 384.657 4.266 0 40 GIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3)CC2)cc1 20529032 SCQHLXKDJIJLOM-UHFFFAOYSA-N 393.531 4.196 0 40 GIAB NC(=O)/C=C\c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1 409416213 HOFRVTHHLUWEQP-KXFIGUGUSA-N 384.632 4.319 0 40 GIAB Cc1cc(C(=O)Nc2cccnc2Cl)c2c(C)nn(-c3ccc(F)cc3)c2n1 36616903 HPZSYRDGWHGHJI-UHFFFAOYSA-N 395.825 4.477 0 40 GIAB CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OC(C)C)cc12 1463671 QFCMAHMQLPMWDK-UHFFFAOYSA-N 399.237 4.011 0 40 GIAB biogenic O=C1S[C@H](Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 409162524 WJVSRIUMTMJSHX-OAHLLOKOSA-N 376.275 4.256 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=C(C)C[C@H]2C1=O 408683642 NCWPXIRSSJBXCK-PKOBYXMFSA-N 388.467 4.347 0 40 GIAB Cc1ccccc1NCCC(=O)Nc1cccc(I)c1 32958640 KDRJTCWBOKNVLO-UHFFFAOYSA-N 380.229 4.040 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCSCc1ccccc1F 219558638 PJFVPICTTCHSSZ-QGZVFWFLSA-N 377.481 4.041 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N2CCC[C@H](C(F)(F)F)C2)c(Br)c1 36007381 NLMQNQHYHVMRCH-RYUDHWBXSA-N 393.247 4.359 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCCc1cccc(OC(C)C)c1 219356285 GLFLJWJFPYXKEU-QFIPXVFZSA-N 385.504 4.389 0 40 GIAB COc1cc(Br)c2oc(-c3cccc(-n4cnnc4)c3C)nc2c1 45920667 WWXFFFJFNVDAPC-UHFFFAOYSA-N 385.221 4.155 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 224021422 NCDKOQNCGVHWRS-SFHVURJKSA-N 394.581 4.116 0 40 GIAB CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 225202680 FHEXJSAFSYQFQQ-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB Cc1cc(I)ccc1NC(=O)c1ccc(N)cc1Cl 226269052 BVNIEGJVYYKDCJ-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(F)cc3F)o2)c(OC)c1 224868209 KUFXIFOMJXSRON-UHFFFAOYSA-N 388.370 4.208 0 40 GIAB NC(=O)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 225553286 GQNNZAGTVFWVHU-UHFFFAOYSA-N 386.879 4.045 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224593840 ZHZSZXFFGXZYMU-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 44937373 FEOGDBKKRDVDRM-QFIPXVFZSA-N 377.488 4.457 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224668263 UOXLZHPAUQQPGL-LJQANCHMSA-N 398.572 4.339 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)c(C)c1C 224763765 DOXQXCKSMISYPQ-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N(Cc1ccsc1)C1CC1 77200831 FXURFKRNIPSZJP-UHFFFAOYSA-N 375.437 4.261 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](C2=Cc3ccccc3OC2)S1 95474804 CTOGAYVJBMHQNW-GOSISDBHSA-N 383.473 4.254 0 40 GIAB CCOc1cc([C@@H](N)c2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)ccc1OC 95534455 ZAYJQFARNGZEGU-LJQANCHMSA-N 380.492 4.225 0 40 GIAB Cc1ncsc1CN1CC[C@@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257298942 RNZSKHAYSMSUFK-MRXNPFEDSA-N 393.491 4.290 0 40 GIAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 257259279 KXPSZQUCNLJTLK-GOSISDBHSA-N 381.476 4.250 0 40 GIAB O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)N1C[C@H]2CC[C@H]1[C@H](CO)C2 663853166 BFTIMARIVVZFIS-PWZKMPOXSA-N 398.934 4.426 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2 390830007 ICFBZKQKRXHYMQ-IRXDYDNUSA-N 390.405 4.244 0 40 GIAB CN([C@H](CCc1ccccc1)C(F)F)S(=O)(=O)c1cccc2cnccc12 585123475 HFZYBHWDXXVVLX-GOSISDBHSA-N 390.455 4.122 0 40 GIAB COc1ccc(Br)cc1/C=C1\N=C(c2cccc(Cl)c2)OC1=O 3149884 JNUYGDIREJUCRW-ZROIWOOFSA-N 392.636 4.456 0 40 GIAB O=C(N1CCC(n2cnc3cccnc32)CC1)C1(c2ccc(Cl)cc2)CCC1 12114691 NBWCXLYJPZNSON-UHFFFAOYSA-N 394.906 4.370 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)c1cnn(-c2ccc(F)cc2)c1)c1ccncc1 12148510 IEGXGXANOYSAKG-QFIPXVFZSA-N 386.430 4.234 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 13409307 RUDATBOHQWOJDD-NQADXOBWSA-N 392.580 4.478 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@@H](c2sccc2C)N2CCC31CC2 19238561 LJTOIYKODCVLMF-NRFANRHFSA-N 379.529 4.408 0 40 GIAB CCc1cc(C(=O)N2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)no1 19522620 CZHGWRRWPAALIH-NSHDSACASA-N 390.390 4.039 0 40 GIAB CCN(C(C)=O)[C@H]1CN(C(=O)c2ccc3nc(C)sc3c2)C2(CCCCC2)C1 19703881 UMWGRCDINWTJCC-GOSISDBHSA-N 399.560 4.391 0 40 GIAB CCCc1nnc(S/C(=C\c2ccc(C)c(Br)c2)C(=O)O)[nH]1 7342236 HYYMQRUTSPGZGC-WQLSENKSSA-N 382.283 4.046 0 40 GIAB Cc1ccccc1CC(=O)N1Cc2cccc(C)c2NCC[C@H]2CC[C@@H](C1)N2C 643574067 AHJZBDFUKIPRCR-PKTZIBPZSA-N 391.559 4.153 0 40 GIAB CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@@H]21 19235215 RYKDJNQSEZLFSL-VABKMULXSA-N 382.935 4.485 0 40 GIAB Nc1nc(Cl)cc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1 24056609 IAAGTKFHZBTQAD-UHFFFAOYSA-N 376.851 4.177 0 40 GIAB CN(Cc1ccc(Cl)cc1)C(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2 30845665 AZHCIXHLNRHQNO-UHFFFAOYSA-N 388.939 4.021 0 40 GIAB O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1 2073022 JKORGSCWKYPVOR-HOCLYGCPSA-N 382.268 4.334 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 3007382 ARDFDIOMSLRLPB-UHFFFAOYSA-N 399.497 4.147 0 40 GIAB COc1cccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1OC 4079074 CJNJYGVJEXAHIJ-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CSc1cccc(-c2nnc(NC(=O)c3cc(-c4ccccc4)on3)o2)c1 38488586 XADDTGIOPOIFJF-UHFFFAOYSA-N 378.413 4.366 0 40 GIAB C[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1-c1cn2c(n1)CCCC2 575619725 KTGHONYLQNSZHT-HNNXBMFYSA-N 379.435 4.432 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccccn3)[C@@H]2c2cccs2)cc1 10431041 RLXKSJAKBIBNKL-OXJNMPFZSA-N 377.469 4.184 0 40 GIAB CCOc1ccccc1-c1noc(CSCC(=O)N[C@H]2CCCC[C@@H]2C)n1 40067471 UVDHEXVYCSCJFX-HOCLYGCPSA-N 389.521 4.063 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCc3ccc(N4CCCC4)nc3)ccc2c1 30298390 UNNOPRZASGZFTL-KRWDZBQOSA-N 389.499 4.264 0 40 GIAB Cc1cc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c(C)o1 30439790 VBKIBCQCRPEPGR-UHFFFAOYSA-N 378.384 4.130 0 40 GIAB Cc1nccn1-c1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cn1 40118535 MQAAEFOSMLAMSC-UHFFFAOYSA-N 393.447 4.175 0 40 GIAB CN(CCCc1cc(-c2ccc(F)cc2)n(C)n1)C(=O)NCc1ccccc1 40155870 NBNPWGIIPNVJOS-UHFFFAOYSA-N 380.467 4.000 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31960579 ULFFRVYMLBBIHS-UHFFFAOYSA-N 377.893 4.238 0 40 GIAB O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1cccc2[nH]ccc12 32095363 KYWYUCOTSCOHHC-UHFFFAOYSA-N 394.438 4.122 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccccc4C)C3)n2)c1 1362501 YFFYRIIMOQPOLK-KRWDZBQOSA-N 392.459 4.465 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)[C@@H](C)Oc2ccccc2)CSC3)cc1 3008290 ZUEQBSFCILMJOA-CQSZACIVSA-N 395.484 4.034 0 40 GIAB CCn1c(-c2ccco2)nn(CN(C)CCOc2ccc(Cl)cc2)c1=S 3546957 ICRJSDOTOIYJMR-UHFFFAOYSA-N 392.912 4.316 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccc(C(F)(F)F)c3)cc12 4032908 ZGTKGDHKAYCXMU-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB CC1=C(C(=O)O[C@H]2CCC[C@@H](C)C2)[C@@H](c2ccccc2Cl)NC(=O)N1C 4109005 AHRWKYDRIZUOFZ-UVBSCNOISA-N 376.884 4.432 0 40 GIAB COCCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1 4161266 NYTNWBYYBCHNPM-UHFFFAOYSA-N 396.516 4.021 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cccnc1 4161405 HVBKATCPJGXKAD-UHFFFAOYSA-N 381.505 4.179 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O 4341313 DMEKVEVGSCDASQ-XIKOKIGWSA-N 384.863 4.298 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)c2C)C1 4354589 LMAQDESVPXCBAL-QGZVFWFLSA-N 381.476 4.195 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cs1)NC1=NN(c2ccccc2)CC1 4727335 BVOARJIJWSMFQZ-UHFFFAOYSA-N 394.525 4.242 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl 4928568 OEYDBSPHWSTZGV-UHFFFAOYSA-N 382.869 4.124 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 5149546 WBGXEVVNYOMSCL-KRWDZBQOSA-N 389.436 4.011 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1 5168865 AEWDUIQTMFXKSU-UHFFFAOYSA-N 393.834 4.014 0 40 GIAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1ccccc1)O2 5489910 FHTKUBZKAMKGAN-XZOQPEGZSA-N 393.450 4.194 0 40 GIAB O=C(CCCCC(=O)NCc1ccccc1Cl)NCc1ccccc1Cl 6227049 GOZGUYHKBYVJQM-UHFFFAOYSA-N 393.314 4.486 0 40 GIAB Cn1cc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 6525823 CSBUEGHWYWGGEI-NJDBRYIKSA-N 380.532 4.306 0 40 GIAB CC1=Cc2nc3ccccc3n2[C@]2(C(F)(F)F)OC(c3cccs3)=NN12 6564454 MOBSFAWHUSLNLJ-KRWDZBQOSA-N 376.363 4.339 0 40 GIAB Cc1ccc(CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1 6647324 VJCDSKHYDHNIFF-UHFFFAOYSA-N 375.497 4.363 0 40 GIAB CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(C(C)C)C2 6656004 RIHHTFRNZLQMNS-UHFFFAOYSA-N 378.538 4.210 0 40 GIAB C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc(Cl)c1 6929205 PXRFQDCEQSMEFX-JTQLQIEISA-N 383.864 4.279 0 40 GIAB Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 7061344 IEOYDXUHSPBUTL-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB Cc1cc(C)cc(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 7720660 UYNWACYFCDAWBS-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(CCc1nc2ccccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2 7987681 CCFLANOPQIRKTN-UHFFFAOYSA-N 399.450 4.003 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCCOc2cccc3ccccc23)c2c(C)cccc21 8047613 GSMWFLPZDVXRKR-QFIPXVFZSA-N 388.467 4.141 0 40 GIAB CC(C)CC(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 8053584 MYJBDBXUJGFNGM-UHFFFAOYSA-N 395.322 4.246 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 8208674 JBODSSAKVUIFDE-UHFFFAOYSA-N 377.469 4.184 0 40 GIAB O=S(=O)(c1cc(F)ccc1F)N1CCC[C@@H]1c1nc2ccccc2s1 8497233 ZRTSVGMAQXEYTP-CQSZACIVSA-N 380.441 4.100 0 40 GIAB CCCOc1ccc(/C=C2/N=C(c3ccccc3OCC)OC2=O)cc1OC 9453442 OLCPWTYQTCQTGL-GHRIWEEISA-N 381.428 4.227 0 40 GIAB Cn1nc(C(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1=O 9884598 DDIZANOTLLCXEO-UHFFFAOYSA-N 394.500 4.204 0 40 GIAB Cc1ccccc1Cc1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)[nH]c1=O 9936688 KBIAESNKJZAFBP-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB Cc1cc(C(=O)CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)s1 10447062 HLDQJVNZEUFKDY-UHFFFAOYSA-N 398.528 4.205 0 40 GIAB CCN(C(=O)CSc1nnc(-c2cc3ccccc3o2)n1C)c1ccccc1 10675113 MHKCEVVITBTEDW-UHFFFAOYSA-N 392.484 4.374 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)N(Cc1ccccc1)c1ccccn1 10814382 KZNZZNBRTADKAX-UHFFFAOYSA-N 394.858 4.282 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(N2CCCC2=O)cc1 10948278 UPUBPFQSBDRAJO-UHFFFAOYSA-N 392.883 4.478 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc2ncsc2c1 11483468 LAJDNTSSGUIRJP-UHFFFAOYSA-N 380.391 4.305 0 40 GIAB CC(C)c1cc2c(cc1S(=O)(=O)O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2 11616685 IWCWQNVIUXZOMJ-IHPCNDPISA-N 380.506 4.152 0 40 GIAB Cc1nn(C)c(C)c1NC(=O)CCn1c(-c2ccc(F)cc2)cc2cccnc21 12222740 YCAAUMLNNNVRAA-UHFFFAOYSA-N 391.450 4.222 0 40 GIAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C 12336908 FCEWOESXEZYBLE-UHFFFAOYSA-N 397.500 4.023 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)Cn1cc(CN2CCCC2)c2ccccc21 12361733 JFDKNRBPUBSPQK-GOSISDBHSA-N 391.515 4.123 0 40 GIAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccccc2N(C)C)cs1 12545188 FDEAGLBODQOSCU-UHFFFAOYSA-N 381.501 4.456 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1F 12733947 JJOODKVYRQIJQC-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB CCc1ccccc1N(C(C)=O)c1nc(COc2ccccc2C(N)=O)cs1 12981340 NSHNANYAZBHAJB-UHFFFAOYSA-N 395.484 4.068 0 40 GIAB C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Oc2ccccc2)cc1 13552597 KOUUTODCYWCAPY-CYBMUJFWSA-N 391.456 4.265 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715193 WDLGBFQRIZFHOK-LJQANCHMSA-N 392.496 4.132 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cc(-c3cccs3)on2)c2ccco2)CC1 15860077 QFCYCMNUJJBHDZ-INIZCTEOSA-N 385.489 4.199 0 40 GIAB O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)Nc1cccnc1 16850141 IUZVWXVRVADWTL-UHFFFAOYSA-N 394.378 4.362 0 40 GIAB CC(C)c1ccc(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1 17305759 UOMUOBKPKIMFJS-QGZVFWFLSA-N 377.492 4.022 0 40 GIAB O=C1NCCN(C(=O)C2CCCCC2)C[C@H]1Cc1ccccc1-c1cccs1 19348555 HFJBDYRLUFDFOQ-LJQANCHMSA-N 396.556 4.113 0 40 GIAB CCC(=O)Nc1ccc([C@@H](O)CN2CCC3(C=Cc4ccccc4O3)CC2)cc1 19499313 AMIOXJPHBAEOCX-NRFANRHFSA-N 392.499 4.009 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19579950 UMHDFWJCKWCVJS-LBPRGKRZSA-N 392.381 4.206 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2)C1 19580371 YWORVBNPLWZNOB-SANMLTNESA-N 399.538 4.272 0 40 GIAB CCCCCCn1c(=N)n(C[C@H](O)COc2cccc(C)c2)c2ccccc21 20059820 WJZWXNNJEAGCKQ-IBGZPJMESA-N 381.520 4.251 0 40 GIAB COc1cc(NC(=O)COc2ccccc2Cl)ccc1-c1ccc(CO)o1 20144589 PKLIOINYZHVWAA-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB C[C@H]1CCc2c(sc3nc(CCC(=O)NCCC4=CCCCC4)[nH]c(=O)c23)C1 21882416 YACMPKNRSMUTEF-AWEZNQCLSA-N 399.560 4.049 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)c2Cl)cc1 22403425 PFDNJXRPIGFPLA-UHFFFAOYSA-N 387.896 4.183 0 40 GIAB COc1ccc(CCNC(=O)N(C)Cc2ccccc2N2CCCCC2)cc1 22875626 YKZGZVATLKEACI-UHFFFAOYSA-N 381.520 4.070 0 40 GIAB CCOC(=O)c1ccsc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 23074607 CSRRVLKAJJTGHR-UHFFFAOYSA-N 395.893 4.185 0 40 GIAB CCc1ccc(OCc2nnc(SCc3nnc(C)o3)n2CC(C)C)cc1 24841483 YEIIPPYJNILZEX-UHFFFAOYSA-N 387.509 4.059 0 40 GIAB CC(C)=C[C@H]1[C@@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)C1(C)C 25921125 LZEFDKPKQUCAEF-RXVVDRJESA-N 397.515 4.118 0 40 GIAB CC(C)c1ccc(OCCCC(=O)Nc2nncs2)c(Br)c1 28232729 OFLPBHGFFRPPCD-UHFFFAOYSA-N 384.299 4.222 0 40 GIAB C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Br)c2ccccc12 31903866 ZOWSVXDFVPHNMU-LRDDRELGSA-N 382.323 4.459 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)N1CCO[C@H](c2ccc(F)cc2)C1 32637324 PHZIHKZKFKCHFD-NRFANRHFSA-N 394.446 4.404 0 40 GIAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(O)c(O)c1 35644423 XIMDWVKACHMLIE-MKMNVTDBSA-N 381.240 4.296 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(N3CCC(C)=N3)cc2)c1 40105292 NNOHLJQQEWWENR-OAQYLSRUSA-N 393.487 4.267 0 40 GIAB Cc1cccc(N(C)C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)c1C 55897199 SVJWVECQVBVXBZ-UHFFFAOYSA-N 378.516 4.138 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1 57426201 BBKQMODQPFGBBR-UHFFFAOYSA-N 387.530 4.153 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N(C)[C@@H]2c2nc(C)n3ccccc23)cc1 57932397 VZLRWLNGAPSOIE-QHCPKHFHSA-N 398.466 4.447 0 40 GIAB CN(C(=O)c1ccc(C(C)(C)C)cc1)C1CCN(CCc2ccccn2)CC1 58192728 FRJVTJQCVHOWCI-UHFFFAOYSA-N 379.548 4.158 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccnc(Sc2ccccn2)c1 58227620 WQJDTSCFAIFHRN-UHFFFAOYSA-N 388.452 4.239 0 40 GIAB CCCCc1ccc(N2C[C@H](C(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 59488488 IGUUCCBHRFJFDE-GOSISDBHSA-N 380.488 4.420 0 40 GIAB O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NCCc1cc(F)cc(F)c1 60317652 PVRVDFCUOIODTQ-VMPITWQZSA-N 394.421 4.311 0 40 GIAB O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NCc1ccc(F)c(Cl)c1 60355590 WFNFVLRQYZHUQD-HNNXBMFYSA-N 399.274 4.252 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 67335113 PDRGRFGWOFLKND-LLVKDONJSA-N 391.493 4.299 0 40 GIAB C[C@H](NC(=O)Nc1cccc(-n2cccc2)c1)c1cccc(N2CCOC2=O)c1 67575152 UZYLBCJLLOYKJQ-INIZCTEOSA-N 390.443 4.317 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(Oc4ncccn4)cc3)c2)cs1 69738208 LXTOHYGYFWSRDW-UHFFFAOYSA-N 377.429 4.281 0 40 GIAB Cc1ccc([C@H]2CCCC[C@H]2OC(=O)CCS(=O)(=O)C2CCCC2)cc1 72285101 QJZKBSKERWIBHV-WOJBJXKFSA-N 378.534 4.312 0 40 GIAB Cc1cc(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)ccc1N1CCNC1=O 84090391 RVUBQVKKGAYUFU-UHFFFAOYSA-N 399.494 4.464 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482329 HJOAARCPGSVABU-MRXNPFEDSA-N 379.460 4.286 0 40 GIAB c1ccc(Cn2ccnc2CNC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 95959500 USXQZUVPWJZILN-UHFFFAOYSA-N 389.499 4.262 0 40 GIAB CCC(CC)n1ncc(C(=O)NCCCCC(=O)OCc2ccccc2)c1C 96006553 RODFPBSCPBTDPG-UHFFFAOYSA-N 385.508 4.196 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccoc3)CC2)c2ccccc21)NC1CCC1 96052744 JLNQAFUTWRKYSQ-IBGZPJMESA-N 378.516 4.360 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(/C=C2/N=C(c3ccccc3)OC2=O)cs1 96634896 NMDYUQBTARLWGW-LDADJPATSA-N 389.436 4.172 0 40 GIAB Cc1cc(C)cc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C[C@H]5OC(=O)[C@H]3[C@H]5C4)cc2)c1 101632698 NZTANZPKFFNERT-CARQKBIPSA-N 377.440 4.232 0 40 GIAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc2oc3ccccc3c2c1 102329269 BPKIWQGPUDIFKC-IRXDYDNUSA-N 390.439 4.090 0 40 GIAB Cc1c(CNC(=O)c2cc(N3CCCC3=O)ccc2F)oc2ccc(F)cc12 152401051 FQUNQGSLAGNVSS-UHFFFAOYSA-N 384.382 4.076 0 40 GIAB O=S(=O)(Nc1c(F)cccc1C(F)(F)F)c1ccccc1Br 199752992 AZNODESAEMZQDD-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)CCc2ccc3c(c2)OCCO3)cc1 222643779 HFTUOMIYIWWQLP-FQEVSTJZSA-N 383.488 4.303 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3OC)N21 222647024 HSLHXOZSUAVIEN-CJMONDIMSA-N 399.516 4.087 0 40 GIAB CCOc1ccc(CCC(=O)NCCOc2ccc(Cl)cc2)cc1OCC 224393792 UBBGCGUIMHXTTA-UHFFFAOYSA-N 391.895 4.265 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1C 224429460 RRVMOGHZRXKNAJ-UXHICEINSA-N 380.492 4.353 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224776525 ZRCGFKQFFPRURL-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225132775 UEPDPEMYQJLUPN-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB O=C(O)c1ccc(CN(C(=O)c2ccc3nc(Cl)oc3c2)C2CCCC2)o1 225980693 KCLSRDWDVOHRFI-UHFFFAOYSA-N 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JEBBFHCSKJNXAO-UHFFFAOYSA-N 399.579 4.354 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)N2CCC([C@@H]3CCCCO3)CC2)cc1OC 1616044033 GBFLGNHWOCMOFA-APWZRJJASA-N 390.524 4.146 0 40 GIAB Cc1nc2cc(NC(=O)COc3ccc(Br)cc3F)ccc2o1 29796005 ZDHKGHUGQCZVQS-UHFFFAOYSA-N 379.185 4.055 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4cccc(F)c4)C3)n2)cc1 1362888 LHAYUVGROSEIGY-OAHLLOKOSA-N 396.422 4.296 0 40 GIAB CSc1ncc(C(=O)OCc2nnc(-c3cccs3)o2)n1-c1ccccc1 21433014 RQZKOZKJZYUARJ-UHFFFAOYSA-N 398.469 4.063 0 40 GIAB CN(Cc1ccnn1C)C(=O)c1sc2cc(OC(F)F)ccc2c1Cl 2793666 LIRBKIVQXMAROO-UHFFFAOYSA-N 385.823 4.162 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2c(C)cccc2C)cc1 12062993 JIMONPGBLVMLND-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)CCc2nc3ccccc3[nH]2)C1 32930729 FFWUIOZOUNSTMV-SFHVURJKSA-N 390.531 4.044 0 40 GIAB COc1ccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2ccc(C)cn2)c(C)c1C 100149355 NOXULBYTQYEMCM-NHCUHLMSSA-N 380.532 4.135 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2cccnc2)nc2ccccc12 21935192 KUHDIVDMAPIHSC-UHFFFAOYSA-N 383.407 4.320 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)cc3C)C(=O)[C@@H]2C1 8472665 PZNBXIXKWIBDMB-IEBWSBKVSA-N 388.467 4.401 0 40 GIAB Cc1ccc(-c2cnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1 22226048 VLFWVFKXCUJNRU-AWEZNQCLSA-N 395.484 4.244 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@H]1c1cccs1 7990355 JHSOFHHSROPWQA-AWEZNQCLSA-N 389.477 4.393 0 40 GIAB O=C(COc1ccc(F)cc1F)N1N=C(c2cccs2)C[C@@H]1c1ccco1 23043310 DJLHDHMNHPYUBO-OAHLLOKOSA-N 388.395 4.376 0 40 GIAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cc(F)c(Cl)cc1Cl 23054639 SPOQOBRFFBELCV-UHFFFAOYSA-N 395.217 4.034 0 40 GIAB Cc1c(C(=O)N2CCCN(C)c3nc4ccccc4nc32)oc2c(F)cccc12 23200311 NSBFXCPDCJVQTM-UHFFFAOYSA-N 390.418 4.310 0 40 GIAB Cc1cc(C)c(N[C@@H]2CC(=O)N(c3ccccc3Br)C2=O)c(C)c1 101276894 OQDGAXAOWSNJIP-OAHLLOKOSA-N 387.277 4.118 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)c(C)c2)c(C)c1 8055486 ZVPAEUVMDNLOOA-UHFFFAOYSA-N 394.515 4.289 0 40 GIAB COc1cccc(-c2noc(COc3ccc(F)cc3Br)n2)c1 68944218 ARFSQBCUCLZRDJ-UHFFFAOYSA-N 379.185 4.226 0 40 GIAB CCN(Cc1cccs1)C(=O)Cn1c(-c2cscn2)nc2ccccc21 12548087 OOKWSOBNDAMEKV-UHFFFAOYSA-N 382.514 4.270 0 40 GIAB O=C1CCCN1c1ccc(Cl)c(NC(=O)N(Cc2ccccn2)C2CC2)c1 58035583 GBPHDUBJYYGVHR-UHFFFAOYSA-N 384.867 4.058 0 40 GIAB CCN1CCc2nc(NC(=O)CCCOc3ccc(Cl)cc3C)sc2C1 23043489 BKKYNNFLVLXOCD-UHFFFAOYSA-N 393.940 4.281 0 40 GIAB CN(C)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 28629360 OQKLBOWJMGKIDQ-UHFFFAOYSA-N 380.828 4.033 0 40 GIAB CC(C)(C)c1ccc([C@H](CNC(=O)COc2ccc(F)cc2)N2CCCC2)cc1 28288699 JFGKSBFSAAPUIZ-QFIPXVFZSA-N 398.522 4.455 0 40 GIAB CCN1CCN(C2(CNC(=O)c3ccc(C(C)(C)C)cc3)CCCCC2)CC1 28293524 NCEJJKDVSVGFRC-UHFFFAOYSA-N 385.596 4.054 0 40 GIAB C[C@@H]1CCc2ccccc2N1C(=O)CS(=O)(=O)Cc1cccc2ccccc12 45354632 MCBQLIWLFZGPRR-QGZVFWFLSA-N 393.508 4.123 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12768233 OEAWRBBVJPWUTI-UHFFFAOYSA-N 383.398 4.044 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2c(C)cc(C)cc2C)c1 12791738 KYKNXUVWJJECPD-FQEVSTJZSA-N 383.488 4.372 0 40 GIAB CC(C)(C)c1ccc(O)c(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c1 12898095 ZXRZFXDXWFWJEV-UHFFFAOYSA-N 388.518 4.311 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)n2)cc1 12899225 ZIVFEZNLPRJANF-HNNXBMFYSA-N 381.432 4.322 0 40 GIAB Cc1cccc(C(=O)NC(NC(=O)c2cccc(C)c2)c2ccccc2F)c1 3408037 UNTPACNUASHMDG-UHFFFAOYSA-N 376.431 4.301 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1C(F)(F)F 3453053 MOTGVDXCNYVNDI-UHFFFAOYSA-N 378.379 4.017 0 40 GIAB CCCCOc1ccc(C(=O)NCC(=O)Nc2ccc3ccccc3c2)cc1 3503939 GSEXHFSJJUDWDU-UHFFFAOYSA-N 376.456 4.387 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1 8230308 CDBMFMQRVIALQK-UHFFFAOYSA-N 395.528 4.400 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3c2c(C)nn3C)ccc1OC1CCCC1 49544931 STNLYKALLNZMLM-LJQANCHMSA-N 387.505 4.483 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc(-c2nnco2)cc1 6082802 UYCFWIBMXJLWJQ-UHFFFAOYSA-N 381.432 4.060 0 40 GIAB O=C(Nc1ccccc1)c1cc(Cl)ccc1OCC(=O)N1CCCCCC1 6126924 UIDKIFLEUKJYHP-UHFFFAOYSA-N 386.879 4.374 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 14075574 RIJLTVKEUDBXNM-UHFFFAOYSA-N 380.753 4.424 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(F)cc2)n1 6464189 DWCHJLILRUPPAC-UHFFFAOYSA-N 392.843 4.004 0 40 GIAB Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(C3CCCC3)C2=O)cc1 4738795 ODWHAFVTMBJMOV-FQEVSTJZSA-N 391.471 4.104 0 40 GIAB Cc1cc(C)cc(OCC(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 5753679 BHOZJKQXJJTXFK-CDHQVMDDSA-N 376.493 4.229 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(F)cc2)cc1 4816451 FOQQCNMUVKNCRG-UHFFFAOYSA-N 387.418 4.088 0 40 GIAB CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)COc3ccc(C)cc3)cc12 4817105 GICBROVJNZLGMV-UHFFFAOYSA-N 395.455 4.439 0 40 GIAB COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1 4971924 XKZQTWXTWIWWFK-UHFFFAOYSA-N 398.422 4.148 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Sc2ccc(Cl)cc2)c(OC)c1 17920283 PBRQSUIFEIFBIC-ZDUSSCGKSA-N 379.909 4.496 0 40 GIAB COc1cccc([C@H]2C[C@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1 8684298 LASHFXHNECDROM-DYESRHJHSA-N 384.501 4.069 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc2c1OCO2 7363697 PFDXSPWSGHAFME-NRFANRHFSA-N 392.386 4.334 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccc1O 9234716 CKNRTFKMEXNLKR-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB CC(C)c1ccc(N2C[C@@H](c3nc(-c4ccc(N(C)C)cc4)no3)CC2=O)cc1 9320964 PXKSQXIDWANOOV-SFHVURJKSA-N 390.487 4.447 0 40 GIAB CC(=O)Nc1sc2c(c1[C@@H](c1ccc(F)cc1)N1CCOCC1)CCCC2 19879450 DGMQUDXLVBFQRT-HXUWFJFHSA-N 388.508 4.146 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1NCc1cccs1)N1CCSCC1 72328512 HOBDIAUYXUVDAS-UHFFFAOYSA-N 387.505 4.237 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9579302 HESZFYPOBZZCIU-IBGZPJMESA-N 397.478 4.033 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)NCCc1c(C)cc(C(C)(C)C)cc1C 9579217 DIMFXIBXVWKTOR-UHFFFAOYSA-N 390.527 4.386 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1 84016887 BMPIKUZLVMGCDU-AEFFLSMTSA-N 385.389 4.192 0 40 GIAB COc1cc(CNC[C@@H](C)c2cccc(Br)c2)cc(OC)c1OC 84640047 NBWGKSJLTOWREJ-CYBMUJFWSA-N 394.309 4.368 0 40 GIAB O=C(NCc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1)OCc1ccccc1 95947001 ZDYICNBPXKSKEH-UHFFFAOYSA-N 395.846 4.414 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)c3cccnc3-n3cccn3)n2)cc1 95950652 LSLVHOYWKWMMCZ-UHFFFAOYSA-N 391.456 4.042 0 40 GIAB Cc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(O)c1 32911051 PGUHYPOZNQKYTO-HXUWFJFHSA-N 379.387 4.377 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 219024594 VDXBEKQSUKSQJB-IRXDYDNUSA-N 379.456 4.199 0 40 GIAB COc1cccc2c(=O)cc(CSCC(=O)Nc3cccc(Cl)c3)[nH]c12 33064251 GOPXLUFMDYGVBB-UHFFFAOYSA-N 388.876 4.062 0 40 GIAB CCCCn1nc(C)c2c(C(=O)N[C@@H](C)c3ccnn3CC)cc(C3CC3)nc21 36615852 VPYOCRFUJDKXGZ-AWEZNQCLSA-N 394.523 4.125 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219567737 UCRWTUIDKLBPGO-SJORKVTESA-N 387.476 4.137 0 40 GIAB CC(C)(C)CN1CCCC[C@@H]1Cc1c(C(=O)NCCO)sc2ccccc12 72370601 LWXFZLQCUYHYNB-MRXNPFEDSA-N 388.577 4.067 0 40 GIAB CCCC(=O)N1CCC(Cc2ccc(-c3ccccc3F)cc2)(C(=O)NC)CC1 72345197 QYCIPPZPKMYKQE-UHFFFAOYSA-N 396.506 4.190 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccccc2)S(=O)(=O)c2ccccc2)cc1 33784089 DMVKHVUNBZBQER-LTGZKZEYSA-N 377.465 4.197 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1cccc(C)c1C 219310551 DAEKQYWVEMMLDP-VQIMIIECSA-N 383.488 4.498 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N3CCCCCC3)nc2)cc1 72216651 RWGIUUWKZFWEQC-OAQYLSRUSA-N 399.560 4.296 0 40 GIAB O=C1NCCC[C@@H]1Cc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1 72356255 YCSVDCSTRAGVCB-OAQYLSRUSA-N 376.500 4.048 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(Cl)cc1 139068132 JZHMEXNXZLUENU-UHFFFAOYSA-N 396.668 4.460 0 40 GIAB COc1cccc([C@@H]2c3oc4ccccc4c(=O)c3C(=O)N2Cc2ccco2)c1 41104994 PQSNMTSRDVVYMQ-HXUWFJFHSA-N 387.391 4.140 0 40 GIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225447636 KVCUKCRICDKFDE-QHCPKHFHSA-N 394.559 4.222 0 40 GIAB CC1(C)C[C@@H](NC(=S)Nc2cccc(N3CCCC3=O)c2)c2ccccc2O1 225578985 DAICPGWKFVOXFC-GOSISDBHSA-N 395.528 4.402 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1Cl 225482153 DYHZFWWVHRLMPF-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)s2)cc1 225432307 RMKVKSWIWBWZND-CQSZACIVSA-N 383.473 4.237 0 40 GIAB CCCOc1cccc(CCNC(=O)N2[C@H]3CC[C@H]2CC2(C3)CC2(F)F)c1 527820042 DZKIVBMSEPJVDO-IRXDYDNUSA-N 378.463 4.380 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc(C)cc2I)c1 225019252 CCWIBYBDULGYKI-UHFFFAOYSA-N 379.197 4.055 0 40 GIAB CC[C@@H](CNC(=S)Nc1cccc(N2CCCC2=O)c1)Cc1ccccc1 225633477 HLYDYJBJBKOQTM-QGZVFWFLSA-N 381.545 4.369 0 40 GIAB CN1CCN(C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H](c2ccccc2)C1 40104641 YYEJDDFDVOEDCU-KRWDZBQOSA-N 379.382 4.106 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@@H](C)c2ccccc2)cc1 225139273 XYOMWLZSVWUURN-OSVNEOKWSA-N 388.467 4.279 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCc3c(Cl)cccc3Cl)cc2)CC1 225362416 DTVJTNNUUFSVDB-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB Cc1ccc(NC(=S)NCCSc2ccccc2)cc1N1CCCC1=O 225285492 WPQOCTZFSSEOQC-UHFFFAOYSA-N 385.558 4.201 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(F)cc1 225803474 RLTKQLOTBKSLKH-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)c(Br)c1 224249262 WPAOEKGNAWZXEV-UHFFFAOYSA-N 392.293 4.147 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224734222 DYTUGCMZYCQAJD-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)N[C@H](C)c2ccc(OC)c(F)c2)cc1 48065832 RUTNZYPDWOJZSK-WEKMIXOTSA-N 386.423 4.293 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1cccnc1O[C@@H]1CCSC1 225726807 WRIUHLYTDBAZLG-LLVKDONJSA-N 397.269 4.120 0 40 GIAB CCCCN(C)C(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96037782 NICLCUAWSCIVID-UHFFFAOYSA-N 389.503 4.289 0 40 GIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C)c(C)cc1Br 231424302 AVQOBQXFLCGEON-UHFFFAOYSA-N 382.323 4.277 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 260838992 GILTVILCWANLOK-ZSFSRSCVSA-N 380.513 4.132 0 40 GIAB COc1ccc2ccccc2c1CNC(=O)N1CCC([C@H]2CCCCO2)CC1 660272154 IQEOWUQGCFHSQE-OAQYLSRUSA-N 382.504 4.339 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(F)c2)C1 585262231 NDEODXIFZMGBJR-VWPQPMDRSA-N 389.442 4.469 0 40 GIAB C[C@H](COc1ccccc1)N[C@H](C)[C@H](O)c1ccc(OC(=O)C(C)(C)C)cc1 44709956 QAYOFBVPJIPEAO-LZJOCLMNSA-N 385.504 4.117 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2N1c1cccc(F)c1 1615159436 UOOKFVJEFJSODL-UTKZUKDTSA-N 382.479 4.111 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 5710682 IPLIBOCWCCYHBR-QGZVFWFLSA-N 376.456 4.082 0 40 GIAB Cc1oc(-c2ccccc2)nc1COC(=O)/C=C/c1ccc2c(c1)OCCO2 11201853 DSXDBRTURXGCTD-CSKARUKUSA-N 377.396 4.178 0 40 GIAB CCC[C@@H]1c2cccn2CCN1C(=O)c1cc(-c2ccccc2OCC)n[nH]1 12147482 WHPOWCOFCUPORF-HXUWFJFHSA-N 378.476 4.274 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc(-c2nnn[nH]2)c1 12794390 KKFVHLJAWFEUIP-FNORWQNLSA-N 393.756 4.191 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccccc4C)CC3)cs2)cc1 12914629 RAPVICZCSIVHTJ-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB Cc1ccccc1N1C[C@H](C(=O)NCC(c2ccccc2)c2ccccc2)CC1=O 13999522 RLUBXLQNEDLIMC-JOCHJYFZSA-N 398.506 4.296 0 40 GIAB CC1CCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)CC1 14527106 STAJZWQBKXPOSX-CQSZACIVSA-N 393.940 4.434 0 40 GIAB CCOC(=O)[C@H]1[C@H](c2ccccc2)N(C)O[C@@]1(c1ccccc1)C(F)(F)F 16958971 GBGLXQDOGHCYJD-ZIFCJYIRSA-N 379.378 4.242 0 40 GIAB COc1ccc(CN2CCC([C@H](NC(=O)C(C)(C)C)c3ccccn3)CC2)cc1 19082034 HEBUSWSKGZAUEF-QFIPXVFZSA-N 395.547 4.206 0 40 GIAB Cc1ccc2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(C)C)nn3C)[nH]c2c1 19221488 CYIZABNXELQICD-KRWDZBQOSA-N 379.508 4.270 0 40 GIAB C[C@@H]1Cc2cc(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1 19498115 MAASJQQDZZNDRB-MJGOQNOKSA-N 397.490 4.399 0 40 GIAB CC[C@H](C(=O)N1CCC[C@@H](c2noc(-c3ccccn3)n2)C1)c1ccccc1 19500546 KRRRJNGUOUMXQT-MSOLQXFVSA-N 376.460 4.031 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3cnn(C)c3-c3ccccc3)cs2)c1 19697045 URFJNCMSNREZJF-UHFFFAOYSA-N 390.468 4.472 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C(C)(C)C)C3)cc2n1 12220413 LEKNZXYZBGRVEN-LBPRGKRZSA-N 382.430 4.234 0 40 GIAB COc1ccc(Cc2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1 4772683 BHMOYLVRDGFKPV-UHFFFAOYSA-N 380.517 4.253 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(oc3ccccc32)c1=O 9752126 PKLIVYDLHVGRAU-UHFFFAOYSA-N 393.468 4.202 0 40 GIAB CC(C)c1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc(F)cc2)o1 15881524 YSORBGVIOBLFPF-UHFFFAOYSA-N 392.434 4.270 0 40 GIAB O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)c1ccc2c(c1)OCO2 35586441 JCGZKVRHNFURPK-UHFFFAOYSA-N 384.200 4.086 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2)c1nc2ccccc2s1 38709229 KQNBSKPTIZEKLM-UHFFFAOYSA-N 389.436 4.345 0 40 GIAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1 40059988 MROWKXRNYALGBN-ZHRRBRCNSA-N 378.472 4.104 0 40 GIAB CCCN(Cc1nnc(-c2ccccc2)o1)Cc1nnc(-c2cccs2)o1 32665038 GXGSMTHKTUJXQG-UHFFFAOYSA-N 381.461 4.260 0 40 GIAB Cc1cc(C)n(CCCNC(=O)Cn2c(-c3ccccc3)cc3ccccc32)n1 32675717 HEYOIYURJZAAJV-UHFFFAOYSA-N 386.499 4.328 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2nncs2)cc1 21215164 AXAFIJHSUVKWOG-UHFFFAOYSA-N 378.457 4.266 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)NCc1cccs1 781894 SQJODCHFFWGUIF-UHFFFAOYSA-N 375.544 4.040 0 40 GIAB CCN1CCN(c2ccc(N[C@H](C)C(=O)c3c[nH]c4ccccc34)c(C)c2)CC1 32772047 GEKINJVQOYACLX-GOSISDBHSA-N 390.531 4.302 0 40 GIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1 880341 VFYIRIGOXMHAET-HXUWFJFHSA-N 391.471 4.050 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)OC(C)C)n1-c1ccccc1 899000 MMEOJAHGJQGUQZ-UHFFFAOYSA-N 397.500 4.198 0 40 GIAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n12 928493 LVWLMARHOBDLCB-HUUCEWRRSA-N 398.532 4.081 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 1363882 KRXRKLMLEPOKDL-INIZCTEOSA-N 397.862 4.418 0 40 GIAB CCc1ccc(Oc2coc3cc(OC(=O)[C@@H]4CCCO4)ccc3c2=O)cc1 4043287 DNUMITHENNZRKH-SFHVURJKSA-N 380.396 4.232 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccc(F)c2)C[C@@H](c2ccccc2O)C1 102594110 SXYPOPWLDMQMRN-XCLFUZPHSA-N 376.391 4.188 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)cc1 4433454 MIPMMOYOGMLFGL-UHFFFAOYSA-N 398.850 4.310 0 40 GIAB CCCCOc1ccc(NC(=O)[C@H]2CCCN(c3nc(C)cc(C)n3)C2)cc1 4967851 AZFKDXGSEDDKRB-SFHVURJKSA-N 382.508 4.127 0 40 GIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2occc2-c2ccccc2)cc1 32905058 CXHBKKPIZMXYRX-QFIPXVFZSA-N 390.483 4.058 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC(F)(F)F)c1 32932347 RZSWQDJOLDQVDZ-UHFFFAOYSA-N 393.408 4.117 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCC2)cc1 21805582 HDWFQLXVCHEMQA-NRFANRHFSA-N 375.472 4.217 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C)c(C)c2)cc1 12062627 SJIRDQULKGHSBI-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB Fc1cc(CN2CCC[C@@H](c3nnc4ccccn34)C2)cc(C(F)(F)F)c1 97032574 GTWNQXNBJVXEPZ-CQSZACIVSA-N 378.373 4.267 0 40 GIAB CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3cc(C)cc1c32 8559993 NJFWECQKFYTUJR-HSZRJFAPSA-N 390.508 4.470 0 40 GIAB Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1 650648 AGQFUEOEINTQLC-IAGOWNOFSA-N 386.402 4.078 0 40 GIAB CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC 624045 GCBNHXWNEWVMBQ-UHFFFAOYSA-N 394.265 4.240 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 857415 MLBIRHOSTPVUCM-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)cc1OC 12296378 ABINWXZLTCRQLL-MRXNPFEDSA-N 380.396 4.134 0 40 GIAB biogenic CCOC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O 1147363 ZFLCAVZROCVSGQ-ATVHPVEESA-N 383.425 4.078 0 40 GIAB COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1cccc(F)c1 107619248 UGCULBQDECFQSM-UHFFFAOYSA-N 395.883 4.074 0 40 GIAB CCOC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(Cl)cc1 113883041 FOIQTDXKLZNNGS-UHFFFAOYSA-N 395.908 4.024 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1F 24929093 MDUFYKOFWFTKNT-ZDUSSCGKSA-N 389.858 4.353 0 40 GIAB CC(=O)N(c1nnc(SCCCOc2cc(C)cc(C)c2)s1)C1CC1 55544787 SODFSTMSTCQHOR-UHFFFAOYSA-N 377.535 4.231 0 40 GIAB COc1ccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1OC 12520579 POMTUGJXVOGRTF-UHFFFAOYSA-N 397.431 4.471 0 40 GIAB Cc1cc(Br)ccc1-c1oc(/C=C/C(N)=O)cc1Br 57353793 XNFIYZJVHKQGTC-HWKANZROSA-N 385.055 4.279 0 40 GIAB O=C(Nc1ccccc1F)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 20543328 TYGNMQWGVQVAPP-UHFFFAOYSA-N 381.373 4.194 0 40 GIAB CC(CNC(=O)c1ccc(-n2cncn2)cc1)(c1ccccc1)c1ccccc1 10222627 IUQSLZHSAMVFKC-UHFFFAOYSA-N 382.467 4.003 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccccc2)CC1 20459494 GTRPKRXKRXCYAL-XMMPIXPASA-N 388.511 4.342 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc(=O)c2c1 28289479 QXEFHCPMZZMYPH-GOSISDBHSA-N 398.890 4.042 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 2399771 GKHKYZZZPNMHKW-UHFFFAOYSA-N 385.217 4.060 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C)cc3)n2)cc1OC 2330102 BBVGGRVKULPAQA-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1-c1ccccc1 3357731 XLKMGMWVDTVXEX-YWZLYKJASA-N 392.528 4.250 0 40 GIAB Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C 3354017 BGRFMRJXIIJSEM-UHFFFAOYSA-N 398.459 4.290 0 40 GIAB C[C@H](NC(=O)c1cccc(OCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 12943816 CUTZKWDEKANNQI-SFHVURJKSA-N 398.466 4.337 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCc1noc(-c2ccc(Cl)cc2)n1 12916259 WYVUOTZCBFJBCG-UHFFFAOYSA-N 397.891 4.402 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)COc1ccc(Cl)cc1 12979745 LEFVCWXJXKADAM-GOSISDBHSA-N 397.858 4.411 0 40 GIAB O=C(NCCc1cccs1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 12915455 YUOGCEDJOOAAJK-UHFFFAOYSA-N 398.553 4.286 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cccc(C(C)=O)c2)cc1 12990043 MCUZWQOWASXQEC-JOCHJYFZSA-N 380.488 4.454 0 40 GIAB COc1ccc2oc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c(C)c2c1 13006078 BDNCMYWUXWSCBD-UHFFFAOYSA-N 389.455 4.267 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)[C@H]3Cc4ccc(C)cc4C(=O)O3)s2)c1 4292103 BONQZZXTUJMRRG-LJQANCHMSA-N 392.480 4.071 0 40 GIAB CS(=O)(=O)N(CCCC(=O)Nc1cccc2ccccc12)c1ccccc1 13847101 YJNMFVVXVBYPHW-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c1 6315306 KVLWEGNKQUPLDS-UHFFFAOYSA-N 399.450 4.438 0 40 GIAB COc1ccc(CC(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 5473695 HISJMDOXPOMLGG-QFIPXVFZSA-N 393.414 4.300 0 40 GIAB Cc1cc2oc(=O)cc(CSCC(=O)N(C)Cc3ccc(F)cc3)c2cc1C 6654569 JQYQRDYVVHHLNA-UHFFFAOYSA-N 399.487 4.441 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c(C)c1 409374492 RAHBYNNBFGNLPT-LICLKQGHSA-N 398.459 4.426 0 40 GIAB CCOC(=O)[C@H]1C(O)=Nc2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 9262182 MFNQPKHTZVDQTI-SJORKVTESA-N 381.457 4.129 0 40 GIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 9365325 USEVNNBNBXOHOR-UHFFFAOYSA-N 379.287 4.413 0 40 GIAB c1ccc2c(c1)OC[C@@H](c1nnc3sc(C45CC6CC(CC(C6)C4)C5)nn13)O2 80346496 OPXANWCCVGCNDG-CQMMPMSNSA-N 394.500 4.166 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 7780903 OMWZVAPPCQZJHA-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)C(C)(C)C)cc1 9463002 VPQQLYZQIICRJE-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(C)c1 8310355 RXXIAJNSMKOGQL-FQEVSTJZSA-N 380.488 4.240 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 9576146 QCEYOVGNGLPUBN-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2 9690314 JHRPDJCROJTATR-UKTHLTGXSA-N 387.435 4.324 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@H](C)NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1 84770980 SDKFTNCPMPAXGM-AWEZNQCLSA-N 385.512 4.072 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@H](C)[C@@H](O)c1ccc(F)cc1 95429982 QFPJXGMHJWBVII-MEBBXXQBSA-N 376.478 4.171 0 40 GIAB COc1ccc(Br)cc1SCc1cn2c(C)cc(C)nc2n1 95961167 DKLIDZJAOWDJFP-UHFFFAOYSA-N 378.295 4.410 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)cc1 408627127 KLSXXKYGIVBEJV-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB Fc1ccccc1-c1ccc2nnc(C3CCN(Cc4ccsc4)CC3)n2n1 306136345 PQODHRDSMVHNQF-UHFFFAOYSA-N 393.491 4.372 0 40 GIAB Cc1ccc(OCCCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 21637678 OHYLQJPILLIJCT-UHFFFAOYSA-N 380.532 4.456 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 408558450 RGHTUTLQYOWSKD-UHFFFAOYSA-N 394.496 4.185 0 40 GIAB COc1cccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)c1 1501039914 KYKUCJRVJHQIRQ-UHFFFAOYSA-N 382.514 4.337 0 40 GIAB Cc1nn(C)cc1-c1nn(-c2ccc(Cl)cc2)c(-c2cn(C)nc2C)c1C 36611536 ALZJKLAPEWQYGY-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB c1ccc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)nc1 306125650 CWXDENOLLBGTJG-UHFFFAOYSA-N 386.499 4.239 0 40 GIAB CCc1ccccc1NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O 408627938 RSIUZEBBNRCROJ-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB COc1ccccc1[C@@H](NC(=O)CCc1ccccc1C(=O)O)c1ccccc1 540774717 ZBCCJJXHJNUPJZ-QHCPKHFHSA-N 389.451 4.232 0 40 GIAB Cc1ccc(-n2nc(-c3cnn(C)c3C)c(Cl)c2-c2cnn(C)c2C)cc1 36611552 RLDARBBUTQYQIA-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCCN(C(=O)C2CCC2)C1 72391257 YKDKTXLRCIIJQT-VWLOTQADSA-N 390.527 4.051 0 40 GIAB Cc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1 33773179 NNJHADSRLMFBTI-IBGZPJMESA-N 384.476 4.044 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72350235 KJNMSDLPSQPTQU-MRXNPFEDSA-N 380.879 4.155 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72350296 HGCSSPHZUPQISG-LJQANCHMSA-N 378.495 4.408 0 40 GIAB CCNC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C2CCCC2)C1 72395918 RHJVZYPXSYYEAC-DEOSSOPVSA-N 395.547 4.353 0 40 GIAB CC1CCN(c2ccc(NC(=S)NCCCc3ccc(F)cc3)cn2)CC1 223968666 MGLPZZOZUHWKSX-UHFFFAOYSA-N 386.540 4.376 0 40 GIAB O=C(Nc1ccc(F)cc1)O[C@H]1CCC[C@H](NC(=O)c2c(F)cccc2F)C1 77200292 VPCNURFDVXAZQQ-GJZGRUSLSA-N 392.377 4.394 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@H]2CCO[C@@H](c3ccnn3C)C2)cc1Cl 572695442 IYIQGRNZOMKDDZ-MEDUHNTESA-N 383.279 4.077 0 40 GIAB CCOc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 44912620 HPPMZQZILXFBLE-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1 224840555 WJEHUJYBRQVNFR-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21 225154325 SBPMSDLJKXBZQL-UHFFFAOYSA-N 396.921 4.239 0 40 GIAB O=C(NCCNc1ccnc2cc(Cl)ccc12)c1cc(-c2ccccc2)on1 225898373 MYOQGPCJDJQUMI-UHFFFAOYSA-N 392.846 4.385 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(Cc4cccnc4)CC3)cc21 96155582 ZQMPNKBHCUXWPY-UHFFFAOYSA-N 383.499 4.410 0 40 GIAB O=C(N[C@@H](c1ccc(Cl)cc1)C(F)(F)F)N1CCC(c2ccncn2)CC1 579691035 SFYFRTUAQGVWGY-INIZCTEOSA-N 398.816 4.323 0 40 GIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 96589850 VCSWXMQWOIHKHH-UKRRQHHQSA-N 376.378 4.254 0 40 GIAB COc1ccccc1/C=C/C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 95482222 PREPOFSDVPBNRE-VAWYXSNFSA-N 383.835 4.070 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CC[C@@H](c2noc(-c3cccs3)n2)C1 253400035 KJVPUHJJKZHREJ-LLVKDONJSA-N 391.855 4.149 0 40 GIAB Cc1c[nH]c(-c2cc([C@@H]3CCCN(Cc4cc(F)cc(F)c4)C3)nc(C)n2)n1 257244367 IKZLYSOIJWVTHY-MRXNPFEDSA-N 383.446 4.141 0 40 GIAB O=C(NCc1ccc([C@H](O)c2cccs2)s1)c1cc(-c2ccccc2)on1 90613611 MCVQFZIXPASWBB-LJQANCHMSA-N 396.493 4.476 0 40 GIAB Cc1cc(Br)c2ccccc2c1NC(=O)N(C)C[C@H]1C[C@@H](O)C1 626442824 XTFWINBGVBVPSE-BETUJISGSA-N 377.282 4.145 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)NCc1ccc(Cl)s1 50326272 MVIFHMMCWHBLSM-UHFFFAOYSA-N 390.892 4.065 0 40 GIAB COc1ccc(N(C)C(=O)c2ccc(SCc3csc(C)n3)cc2)cn1 58112267 VHZBQYMXEQIDBW-UHFFFAOYSA-N 385.514 4.424 0 40 GIAB COc1cc(/C=C/C(=O)O)c(Br)cc1OCc1ccc(C)cc1 2140866 QQDJOWAEGDDUKJ-BQYQJAHWSA-N 377.234 4.443 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2F)cc1 5186752 PZJAICDTVUSXJY-NWSQWKLXSA-N 383.463 4.343 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccccc2)cc1 5735430 SRJYUWABARPJLK-UHFFFAOYSA-N 380.517 4.107 0 40 GIAB Cc1cc(-c2cnc(NCCc3c(C)noc3C)nc2-c2ccc(C)o2)on1 12186333 ITPSUGRPSMUTBI-UHFFFAOYSA-N 379.420 4.268 0 40 GIAB O=C1/C(=C\c2csc(Br)c2)NC(=S)N1c1ccccc1Cl 12985151 BXSXGMYZDRMTJR-BJMVGYQFSA-N 399.722 4.426 0 40 GIAB Cc1ccc(OCCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 14397107 LIVONJYXDJOSJE-WEVVVXLNSA-N 378.516 4.012 0 40 GIAB C[C@H]1C[C@@H](NC(=O)[C@@]2(C)CC2(Br)Br)CC(C)(C)C1 17077895 WSBIMAVZWQQWPS-OPQQBVKSSA-N 381.152 4.214 0 40 GIAB C[C@@H](CC(=O)N1CCC(c2onc3c2C[C@@H](C(C)(C)C)CC3)CC1)n1ccnc1 19455120 CDHIAGYAFZYRON-WMZOPIPTSA-N 398.551 4.379 0 40 GIAB COc1ccc(CN(Cc2ccc(N3CCCC3=O)cc2)C[C@H]2CCCO2)cc1 19554755 UUFCLNRMRYTSHF-HSZRJFAPSA-N 394.515 4.003 0 40 GIAB COc1cc(C)c(-c2csc(NC(=O)[C@@H](C)n3nc(C)cc3C)n2)cc1C 19660618 UVMCOZHZNGWVQB-OAHLLOKOSA-N 384.505 4.449 0 40 GIAB O=C1[C@H](C2CCN(Cc3ccncc3)CC2)CCCCN1Cc1ccccc1 19703724 DVGQSGFASROHEF-QHCPKHFHSA-N 377.532 4.123 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)nnc1-c1ccccc1Cl 19928258 KRHPBQUWQLJKPX-WOSRLPQWSA-N 390.940 4.015 0 40 GIAB Cc1c(Cl)cccc1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937616 KTWLLNGUEAFHPD-UHFFFAOYSA-N 388.254 4.233 0 40 GIAB CCc1cccc2c(C(=O)CN(C3=NC(=O)CS3)c3cccc(C)c3)c[nH]c12 6247263 YGTOWGCZIDBNSC-UHFFFAOYSA-N 391.496 4.357 0 40 GIAB Cc1ccsc1CNC(=O)c1ccc(Cl)cc1I 36398500 XPDMORGYSCXEHR-UHFFFAOYSA-N 391.661 4.245 0 40 GIAB CCn1c([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 4033369 KWFXHIAEYMHWJM-CYBMUJFWSA-N 384.277 4.339 0 40 GIAB CCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 4077957 UGCNKEJVQVMXPW-UHFFFAOYSA-N 378.523 4.014 0 40 GIAB COc1ccccc1/N=c1\scc(-c2ccc(C)c(C)c2)n1N1CCOCC1 9707459 TVRWUGYLZUUCJZ-FCQUAONHSA-N 395.528 4.043 0 40 GIAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCCCCC2)cs1 16047482 PAXWUGFDKSJYEJ-UHFFFAOYSA-N 392.912 4.386 0 40 GIAB Cn1cc([C@@H]2CN(C(=O)NCc3cccc4ccccc34)Cc3ccccc32)cn1 575618426 HTBGMBZVQUDENC-DEOSSOPVSA-N 396.494 4.431 0 40 GIAB O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128454 BEYZJKCBNVIIJF-LLVKDONJSA-N 385.336 4.234 0 40 GIAB CCOC(=O)C1=C(C)NC(c2nc(C)cs2)=N[C@@H]1c1ccc(F)cc1Cl 1857793340 VNQKKRRPDNVDCN-OAHLLOKOSA-N 393.871 4.172 0 40 GIAB Cc1ccc(OCc2n[nH]c(SCC(=O)c3ccc(Cl)s3)n2)cc1 2631171 XWJAYUDCSDJJGV-UHFFFAOYSA-N 379.894 4.382 0 40 GIAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)CCc2ccccc2)cc1 4309846 BMTMFCADXODTKK-HXUWFJFHSA-N 390.405 4.178 0 40 GIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)[C@@H]21 102536960 MILHJPVJLGNWJU-ACWOFJMJSA-N 379.843 4.273 0 40 GIAB CC1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 6348740 KSJGXJRLFIUOHT-QHCPKHFHSA-N 394.540 4.333 0 40 GIAB CC[C@H](Sc1ccccc1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 6809487 JBEIRJXWIUHHHT-SFHVURJKSA-N 383.542 4.489 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1C 32971023 JTBGCJCSXGAIHE-MRXNPFEDSA-N 389.473 4.043 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1csc(-c2ccc(C)o2)n1 32992302 CHSIOUVFGOBFNV-UHFFFAOYSA-N 398.444 4.407 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2ccc(Cl)cc2)n1 21800673 YMXNYFATGTYSJI-OAHLLOKOSA-N 375.787 4.325 0 40 GIAB CN(Cc1ccccc1)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 8202058 GRSGSFMVRDTUAP-UHFFFAOYSA-N 379.529 4.134 0 40 GIAB CC[C@@H](CO)NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 8326282 ADXNCEHJDBXEAX-INIZCTEOSA-N 384.303 4.442 0 40 GIAB C[C@H](C(=O)NCC1(c2cccc(Br)c2)CCCCC1)n1cccn1 78899531 YOIVCBLEODSGLQ-OAHLLOKOSA-N 390.325 4.225 0 40 GIAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCc2ccccc2C1 9549558 JYRLRNCVUBAIPQ-UHFFFAOYSA-N 380.451 4.133 0 40 GIAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)C[C@H](c1cc(F)cc(F)c1)C2 9938882 NCVVVSDKFQFHMJ-CYBMUJFWSA-N 378.382 4.248 0 40 GIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@H]2C(=O)O 102251370 FQPWVODMBQFTIY-MPJJRAAHSA-N 390.483 4.304 0 40 GIAB O=C1c2ccccc2C(=O)N1CCCCN(Cc1ccco1)Cc1cccs1 24540606 LSKQHZSJKVBNHJ-UHFFFAOYSA-N 394.496 4.420 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c2C)cs1 12556763 LGKQMJIVNWFHCE-ZDUSSCGKSA-N 393.516 4.291 0 40 GIAB C[C@H](NC(=O)N1CC[C@H](c2ccccc2)C1)c1ccc(N2CCCC2=O)cc1 97000020 VFVCOIGBTSOBIT-PXNSSMCTSA-N 377.488 4.074 0 40 GIAB Cc1cc(OCC(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)ccc1Cl 24747530 CMCCIHZLCCWPFU-CYBMUJFWSA-N 393.940 4.354 0 40 GIAB Cc1cc(NC(=O)[C@H](Sc2ncnc3sc4c(c23)CCC4)C(C)C)no1 24967863 LZOSPYDUZKXZAO-OAHLLOKOSA-N 388.518 4.232 0 40 GIAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1cnc2ccccc2c1)C(C)C 25052581 OGCDZEUNKSWWPC-OAQYLSRUSA-N 391.471 4.027 0 40 GIAB O=C(COc1cccc(Cl)c1Cl)NCc1ccc(-n2cccc2)cc1 1426625 UWYKEGNDBDIQHB-UHFFFAOYSA-N 375.255 4.479 0 40 GIAB COc1ccc(CN2COc3ccc4c5c(c(=O)oc4c3C2)CCCCC5)cc1 55393773 UDDAYTWZDAQAJE-UHFFFAOYSA-N 391.467 4.423 0 40 GIAB biogenic C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 102070968 RLDUFYDUJCVINX-ZNOIYHFQSA-N 397.858 4.485 0 40 GIAB COc1ccc(SCC(=O)Nc2ccc(Br)cc2)cc1OC 20458801 DEGTVTMWPAALJR-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB CCOc1ccccc1CNC(=O)COc1cc(C)c(Br)c(C)c1 22509006 FYTWKSPPWDSEHU-UHFFFAOYSA-N 392.293 4.160 0 40 GIAB Cc1ccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10372222 FBSBQZLDPQCDCQ-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4F)cc3)nn12 20609724 PYCBJZFRRULBHH-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB COc1ccc(OCC(=O)NC[C@@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27741386 SZXOWBWZCCREHA-QHCPKHFHSA-N 396.531 4.116 0 40 GIAB COc1ccccc1-c1cc(CN2c3cccc4cccc(c34)S2(=O)=O)on1 22990214 RQQUDJBGVRIZSK-UHFFFAOYSA-N 392.436 4.212 0 40 GIAB COc1ccc(OCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 12774403 XUKHELDBZHBCPS-SFHVURJKSA-N 382.485 4.438 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nccn1-c1ccc(OC)cc1)c1ccccc1 10873575 JDWRPTUUIXUOQK-MRXNPFEDSA-N 381.501 4.415 0 40 GIAB COc1ccc2c(CCNC(=O)COc3ccc(Cl)cc3Cl)c[nH]c2c1 2358330 XPBUMNWYMKEUIF-UHFFFAOYSA-N 393.270 4.221 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)cc1OC 2446538 RYANZLPVBDQKPJ-UHFFFAOYSA-N 383.473 4.015 0 40 GIAB CC[C@H](Sc1nnc(Nc2ccc(F)cc2)s1)C(=O)Nc1cc(C)on1 12878912 RGWDZFHNBSITAT-LBPRGKRZSA-N 393.469 4.227 0 40 GIAB CCOCc1c(C(=O)OCC(=O)NCCC2=CCCCC2)oc2ccccc12 3544041 KNOORFHRHPVPMI-UHFFFAOYSA-N 385.460 4.133 0 40 GIAB O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)c(C(F)(F)F)c1 12938790 USBFBEMAHBPMAU-UHFFFAOYSA-N 376.787 4.179 0 40 GIAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 4277945 LPTPPWYFCNPCTN-CYBMUJFWSA-N 377.473 4.055 0 40 GIAB Cc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1Cc1ccccc1 6133719 MOQUCHJYOQSASI-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB C[S@@](=O)c1ccc(NC(=O)c2csc(-c3ccccc3F)n2)cc1F 173205932 AGRFQHBWFZMEGU-RUZDIDTESA-N 378.425 4.078 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c2c(C)nn(C)c2n1 14167190 FPGROGJRDXXSNK-JTQLQIEISA-N 377.275 4.383 0 40 GIAB O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccc(-c2ccccc2)cc1 9047418 FMQVMSAUICZLOP-UHFFFAOYSA-N 384.435 4.260 0 40 GIAB COc1cccc(NC(=O)[C@H](NC(=O)Cc2cccc3ccccc23)C(C)C)c1 6553639 MQKXZUGQCBUCRX-HSZRJFAPSA-N 390.483 4.170 0 40 GIAB Cc1ccc(C(C)C)c(OCCn2c(CN3CCOCC3)nc3ccccc32)c1 19939699 OSCLCYIMEWOTHC-UHFFFAOYSA-N 393.531 4.379 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 4648584 SXMRMPLZVQHKBB-VZWMTCDZSA-N 386.473 4.210 0 40 GIAB Cc1ccc(OCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1C 5512629 SLPFRMXJUUVAHQ-UHFFFAOYSA-N 395.286 4.086 0 40 GIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccccn2)cs1 5692767 YODZPDYACQBPLR-UHFFFAOYSA-N 387.848 4.233 0 40 GIAB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N[C@@H]1CCCc2ccccc21 4934799 XYARGWHFLAYCHD-DNVCBOLYSA-N 393.512 4.335 0 40 GIAB Fc1ccccc1-n1cnnc1SCc1nc(-c2cccc(Cl)c2)no1 6981128 AYUNOXITAQYYQA-UHFFFAOYSA-N 387.827 4.402 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSCCOc1ccccc1C(C)=O 5936640 YQIFHLPFBLNZOU-UHFFFAOYSA-N 393.892 4.302 0 40 GIAB O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 5937839 OZJKWFWJGLETMV-UHFFFAOYSA-N 375.877 4.103 0 40 GIAB O=C(C(=O)N1CCCC1)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 408572663 RQUMZJLHUNFRTR-UHFFFAOYSA-N 396.874 4.179 0 40 GIAB Cc1ccc(CNc2nc(-c3cccs3)nn2C(=O)COc2ccccc2)o1 9667681 ZRCCFLNXUFLCNY-UHFFFAOYSA-N 394.456 4.239 0 40 GIAB Clc1cc2c(c(CSc3nnc4c(n3)[nH]c3ccccc34)c1)OCOC2 7798569 ZQJLXHAVQJSFMS-UHFFFAOYSA-N 384.848 4.318 0 40 GIAB CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1nc2c(C)cccc2s1 7778495 QCFGNOBHUDMYMX-AWEZNQCLSA-N 397.475 4.150 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2NC1=O 7813980 VJFRVBFVSFTZBO-URNNUDQISA-N 399.512 4.062 0 40 GIAB Cc1cccc(OCCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 8009586 RHKAWJPFXLRYLL-UHFFFAOYSA-N 377.488 4.225 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1 8133200 CJXSZFXQPNNVNS-UHFFFAOYSA-N 377.491 4.009 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(=O)NC2CC2)c1 8230836 QPGDUPQKARADSZ-UHFFFAOYSA-N 395.846 4.448 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H]2C[C@H](C)OC2=O)n1C1CCCCC1 8393333 SJUGSJLOGQRGJU-SUMWQHHRSA-N 387.505 4.255 0 40 GIAB Cc1ccc(CN(CCc2ccccc2)S(=O)(=O)c2c(C)noc2C)s1 17334017 JJAZQLGOCMLTPN-UHFFFAOYSA-N 390.530 4.095 0 40 GIAB CC(C)n1cnnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8567178 RFSNBJKPXLAKLD-UHFFFAOYSA-N 383.502 4.116 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1 9748647 IHFIIADCPSUMCR-VMPCVLLUSA-N 388.924 4.228 0 40 GIAB CCCCOCCCNC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O 95966812 AZPJCMUFGVFBET-UHFFFAOYSA-N 394.874 4.066 0 40 GIAB CCn1c(CN2CCCCCC2=O)nnc1SCc1ccccc1Cl 39575826 KIEYNSNZLNHXSF-UHFFFAOYSA-N 378.929 4.146 0 40 GIAB O=S(=O)(NC1CCC(C(F)(F)F)CC1)c1cccc(Cl)c1Cl 22760164 OOJBWDYEMICBSI-UHFFFAOYSA-N 376.227 4.393 0 40 GIAB CC(C)CCn1nccc1NC(=O)N1CCO[C@@H](c2ccccc2Cl)C1 548651062 SOPVMZDMYUBDAA-QGZVFWFLSA-N 376.888 4.188 0 40 GIAB CC[C@H](C(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32816787 QNMTZEPDFYDNOW-RXVVDRJESA-N 386.923 4.023 0 40 GIAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1 409339332 UFUJHDDKFKGITO-PDGQHHTCSA-N 380.469 4.232 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc(N2CCCCC2)cc1 35316683 WYIRVRFABFSUFQ-UHFFFAOYSA-N 378.451 4.313 0 40 GIAB CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@H](c3cc(F)c(F)c(F)c3)C2=C1O 1547204226 WOUZLHJGRCKDDP-KRWDZBQOSA-N 397.356 4.435 0 40 GIAB CC1CCN(CCCNC(=O)c2ccc(CN3CCc4ccccc43)cc2)CC1 216308293 TVIJUJGQYXMKHR-UHFFFAOYSA-N 391.559 4.101 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219600000 XNOXWLWXTFSSCR-LJQANCHMSA-N 379.460 4.169 0 40 GIAB Cc1ccc(-c2cnc(SCC(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1 44087770 SBJHTFPOIZODIG-UHFFFAOYSA-N 391.418 4.444 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(CN2CCCC2)cc1 44855701 DGXZLKMSUGFJIR-NRFANRHFSA-N 394.515 4.323 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccs2)N1c1ccc2c(c1)OCO2 223999464 KCVIXYHFSFRCBJ-ZWKOTPCHSA-N 381.482 4.049 0 40 GIAB CCOC(=O)c1ccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 42625352 UFLZAGMQYWSORB-SFHVURJKSA-N 378.432 4.109 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224310188 YUAHEYODVLTUTL-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 222625417 USKPCIBNNHDMKF-RVHYNSKXSA-N 390.512 4.470 0 40 GIAB O=C(Cc1ccc(Cl)cc1F)NCc1nc(-c2ccccc2Cl)no1 225425947 JETRNFHHPSPPSF-UHFFFAOYSA-N 380.206 4.041 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1c1ccc(Br)cc1 224484679 GLYZPBRJFYXIBL-IAGOWNOFSA-N 399.317 4.349 0 40 GIAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c1 222841949 CSBGCFBGNLZXEW-SFTDATJTSA-N 392.528 4.262 0 40 GIAB O=c1[nH]c(N2CCc3ccccc3C2)nc2nccc(/C=C/c3cccs3)c12 40388534 PUCGVPOHHRSIBK-BQYQJAHWSA-N 386.480 4.113 0 40 GIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NC2CCCCCC2)n1 226010950 RYBMYHGLMXHLTF-HUUCEWRRSA-N 375.586 4.277 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OC(C)C)cc2)c1 225447236 NTPKUQUEQLLBKK-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB CCn1c(SCc2cnn(-c3ccccc3)n2)nnc1-c1ccccc1C 40127756 LAQLWISDTZNLPZ-UHFFFAOYSA-N 376.489 4.146 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224554388 IWAPXQZZCVQQNI-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(Cl)cc1 222970288 AXFLSTKDZIHJRF-NSHDSACASA-N 380.669 4.459 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)N1CCO[C@@H](c2ccccc2)C1 48276714 UKHQCRMNCQWIQB-OAQYLSRUSA-N 376.456 4.264 0 40 GIAB CCCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1 222767961 SHPNVMMUMYVYRZ-FQEVSTJZSA-N 380.532 4.343 0 40 GIAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCCc2ccccc2)n1 225204159 UWXPPARICPXQBC-UHFFFAOYSA-N 381.480 4.197 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1 225785812 AOEOCVHZFFWTHO-GFCCVEGCSA-N 384.423 4.468 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C)c1C)c1ccc(OC)c(C)c1 223191725 RIHPPLLNOFXQBZ-QGZVFWFLSA-N 377.506 4.059 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 222503763 NPYFNRPJUDOGKM-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB O=S(=O)(Nc1ccccc1F)c1ccc(Br)c(C(F)(F)F)c1 98072861 ZVLXYNRNERSNKM-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CS(=O)(=O)Cc1cccc(NC(=O)N2C[C@@H](c3ccccc3)C3(CCC3)C2)c1 578488090 ITGCFGVMGPHMPG-FQEVSTJZSA-N 398.528 4.033 0 40 GIAB O=C(CC1CCCC1)N1CCO[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257220623 DLMPBCXPHFSTEZ-IBGZPJMESA-N 388.895 4.399 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(OC)c(C)c3OC)N21 260769223 KNQAIXIYGHGFLO-CCKFTAQKSA-N 383.517 4.387 0 40 GIAB CCCC[C@@H](CC)CNC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260841699 BROKJXCUUYGIJY-QUCCMNQESA-N 396.597 4.181 0 40 GIAB Cc1cc(C)n(CC2CCN(C(=O)NCc3cccc4ccccc34)CC2)n1 85436409 OHKYMHVJDDXPTD-UHFFFAOYSA-N 376.504 4.275 0 40 GIAB Cc1nn(C)c(C)c1[C@H](NC(=O)N1CCC[C@@H]1CC1CCCC1)C(F)(F)F 654027975 RWRPYLBADCTVMJ-WBVHZDCISA-N 386.462 4.395 0 40 GIAB Cc1nc2cc(C(=O)N[C@H](C)[C@@H]3CCCCO3)ccc2n1Cc1ccsc1 682674527 IZCVLTBRAGGYAB-VLIAUNLRSA-N 383.517 4.142 0 40 GIAB Cc1nc(-c2ccc(OC(=O)c3cc(C)n(CC(F)(F)F)c3C)cc2)no1 53760121 OWYUDMUMRSTEJK-UHFFFAOYSA-N 379.338 4.245 0 40 GIAB O=C(CCc1ccco1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 58003128 ZSMNHYNCANJMOU-UHFFFAOYSA-N 380.410 4.012 0 40 GIAB CC(=O)C1(c2ccccc2)CCN(C(=O)c2ncoc2-c2ccc(F)cc2)CC1 12145535 PJWRKWJTQPYKMZ-UHFFFAOYSA-N 392.430 4.244 0 40 GIAB O=C(Nc1ccccc1)N(Cc1ccccc1F)c1nnc2n1CCCCC2 16769831 YUHPZGOACBVKKQ-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB CC(=O)N1CCc2nc([C@H]3CCCCN3Cc3ccc(C(C)C)cc3)ncc2C1 19453266 FSHCJJLJJOMQCF-HSZRJFAPSA-N 392.547 4.232 0 40 GIAB C[C@@H]1Cc2cc(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)ccc2O1 19714223 IEXDOBGRPGWZCV-CQSZACIVSA-N 397.906 4.141 0 40 GIAB O=C(c1c[nH]nc1-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 19714646 CXIJQXCHKPVJKP-IBGZPJMESA-N 389.455 4.215 0 40 GIAB O=C(O)c1cccnc1CN1CCCC[C@@H]1Cc1cccc(Br)c1 652436960 OWHWIWUCEBTRBR-MRXNPFEDSA-N 389.293 4.140 0 40 GIAB CCOc1ccc([C@@H]2N[C@H](c3cccnc3)Cc3cc(OC)ccc32)cc1OC 19519859 FBBMDRQOGRFRCY-URXFXBBRSA-N 390.483 4.474 0 40 GIAB CCn1ncc2c(C(=O)N[C@@H](C)c3ccncc3)cc(-c3cccs3)nc21 25379958 HVEJKOAUKKHTGM-ZDUSSCGKSA-N 377.473 4.066 0 40 GIAB Cc1nc(CN2CCC[C@@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)cs1 2037840383 LNMFSGSSBXUMST-LJQANCHMSA-N 391.924 4.486 0 40 GIAB CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1 718684 AGWQKXRHGLSDEX-MAUKXSAKSA-N 393.892 4.106 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1 4305425 XROIIHLDOSYGNX-FQEVSTJZSA-N 378.497 4.291 0 40 GIAB O=S(=O)(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 5137598 IKQGAMZCCAZATR-UHFFFAOYSA-N 396.896 4.124 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCCC1=O 5329867 KSPRKTNQQVPUOP-UHFFFAOYSA-N 394.496 4.466 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccc(C)c(C)c4)c3)cn2n1 11693517 BKUSAIREHCNGFW-UHFFFAOYSA-N 390.418 4.413 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 13694992 PKKDLUOXSRNZOY-UHFFFAOYSA-N 392.480 4.277 0 40 GIAB O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)Nc1cccc(F)c1 16978552 ROHXKIQZUDCKOT-UHFFFAOYSA-N 390.484 4.308 0 40 GIAB O=C(Cn1cccn1)Nc1ccccc1-c1csc(-c2ccccc2F)n1 208011965 PSVDAOUYDNKKFB-UHFFFAOYSA-N 378.432 4.451 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@H](c1cccs1)n1nc(C)cc1C 585368798 INJYMNXWQRANTI-QGZVFWFLSA-N 384.505 4.371 0 40 GIAB COc1cc(CNC(=O)Nc2cccc(Cl)c2)ccc1OC[C@@H]1CCCO1 40105483 WYFXXPZADMLQOD-KRWDZBQOSA-N 390.867 4.228 0 40 GIAB COc1ccccc1CNC(=O)CCSc1ncnc2sc(C)c(C)c12 40267522 BTZCBEHXFKGEBK-UHFFFAOYSA-N 387.530 4.115 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)O[C@H](C)C(=O)c1c[nH]c2ccccc12 31177763 MCGQUHJCDQORJU-LLVKDONJSA-N 376.334 4.318 0 40 GIAB Cc1nc(S[C@@H]2CCc3ccccc3NC2=O)nc(O)c1Cc1ccccc1 20719586 LBBXXWMEILCNJT-LJQANCHMSA-N 391.496 4.127 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCCc2nc(-c3ccccc3)no2)cc(C)c1Cl 32593643 NRFHBNNEURNFEE-HNNXBMFYSA-N 399.878 4.133 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3OCC)coc2c1 1982122 HLJOELADIYTZND-AWEZNQCLSA-N 398.411 4.314 0 40 GIAB biogenic CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4 2275197 PGXMLERLWCMHHD-UHFFFAOYSA-N 396.541 4.476 0 40 GIAB COc1cccc([C@@H]2NC(=O)c3ccccc3O2)c1OCc1ccccc1F 2442382 PYIKNJPNEBINSG-JOCHJYFZSA-N 379.387 4.234 0 40 GIAB Cc1cccc(-n2nnnc2SCCCC(=O)Nc2c(C)cccc2C)c1 2625396 BTENDQFYOAIDQF-UHFFFAOYSA-N 381.505 4.099 0 40 GIAB O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1 3202584 DGBUIVDAWBSYNN-UHFFFAOYSA-N 377.352 4.128 0 40 GIAB Cc1cc2nnc(SCC(=O)NCc3ccccc3Cl)n2c2ccccc12 3378934 LOABURKRNLLNLX-UHFFFAOYSA-N 396.903 4.253 0 40 GIAB CCCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1 4066336 BVXXNFYLFRFMQZ-HXUWFJFHSA-N 396.512 4.012 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CSC3)cc1 4077296 CBRFFQBKRDHKRJ-UHFFFAOYSA-N 387.411 4.158 0 40 GIAB COCCN(C(=O)c1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1 4169355 IDGFSVJHGKTXJK-UHFFFAOYSA-N 382.485 4.420 0 40 GIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1 4374641 ZFIWPGVHOAPNHC-UHFFFAOYSA-N 382.876 4.084 0 40 GIAB COC(=O)/C=C1\Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1C(C)=O 4629403 NJXNFMQIYNJDFK-HAVVHWLPSA-N 398.462 4.267 0 40 GIAB CCOc1ccccc1NC(=O)Nc1cc(C)cn(Cc2ccccc2F)c1=O 5000856 OGKASOYUFSFCGD-UHFFFAOYSA-N 395.434 4.387 0 40 GIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2)C(N)=O 5013232 VTZDQVCEBFFCPK-JEFCNZTNSA-N 386.451 4.142 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(F)cc1F 5358207 LSZHQKHLUBQIAV-UHFFFAOYSA-N 392.456 4.351 0 40 GIAB COc1ccccc1OCCNC(=O)c1ccccc1OCc1ccc(F)cc1 6602309 PXVFTFIAOIGSEA-UHFFFAOYSA-N 395.430 4.222 0 40 GIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(CO)cc1 6845476 ZDRLSDYCILLPKV-UHFFFAOYSA-N 388.416 4.066 0 40 GIAB CCOC(=O)c1sc(NC(=O)Cc2coc3cc4c(cc23)CCC4)nc1C 6943745 UNNAOBQRJUEBJN-UHFFFAOYSA-N 384.457 4.044 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1C 7409017 SNRJCKXBXLLUMD-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccccc1OCc1ccccc1 7601796 IBMWQFORQWNBID-UHFFFAOYSA-N 389.484 4.325 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CC[C@@H]2CCCC[C@H]2C1 7692154 MLTADFUZSBUPON-WMZOPIPTSA-N 396.560 4.276 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCSc2ccccc21 7738163 HNASMIITTJULDK-UHFFFAOYSA-N 385.489 4.242 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2cc(=O)oc3cc(OC)ccc23)c(OC)c1 7740030 UZQJEWVRCUNUGM-FQEVSTJZSA-N 395.455 4.156 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)c1c(C)nn(-c2ccccc2)c1C 7946200 BCNUQPZUAJZJOR-UHFFFAOYSA-N 390.531 4.261 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1 8086193 YTTRXUVULDRETF-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB CCOc1ccc(OCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1 8134020 JIGJSULQOKTUOB-UHFFFAOYSA-N 393.439 4.357 0 40 GIAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(N2CCN(CC)CC2)cc1 8705138 GQFVIEJCCPCVCW-LJQANCHMSA-N 395.547 4.360 0 40 GIAB CCN(CC)c1ncc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)s1 9453269 LGZOQMUUTZNMKN-HNNXBMFYSA-N 387.452 4.397 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(CCc1cccs1)Cc1cccs1 9547313 ZINZFMDYQNCBHO-IBGZPJMESA-N 385.510 4.221 0 40 GIAB CN(Cc1ccsc1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 9954311 AUQDOMRERBQBLG-UHFFFAOYSA-N 388.496 4.327 0 40 GIAB COc1cc(NC(=O)Cc2coc3cc(C)c(C)cc23)ccc1N1CCCC1=O 12073302 XFUXQQOYDMSPBZ-UHFFFAOYSA-N 392.455 4.366 0 40 GIAB CCCc1ccc(C(=O)N2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)o1 12242158 KQRUPVITVGDPSO-ZDUSSCGKSA-N 386.477 4.067 0 40 GIAB COCc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)o1 12252999 UVJFCYMUQBFPIC-LJQANCHMSA-N 393.487 4.114 0 40 GIAB O=c1c2ccsc2nc(SCc2nccn2C(F)F)n1-c1ccccc1 12531080 YWBTWRYIXWKHTK-UHFFFAOYSA-N 390.440 4.331 0 40 GIAB COc1cc(NC(=O)CCCc2nc3ccccc3s2)cc(OC)c1OC 12820843 SPEPTBBFVBKFQU-UHFFFAOYSA-N 386.473 4.284 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)NCc3ccc(CN(C)C)cc3)cc12 12948328 CDOZTBWHGRHUPH-UHFFFAOYSA-N 384.549 4.054 0 40 GIAB Cc1ccccc1[C@@H]1C[C@H](c2ccc(Br)cc2)Nc2nc(N)nn21 13132111 VUCDJDCQYKWNHE-CVEARBPZSA-N 384.281 4.078 0 40 GIAB CCOc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)cc1 13695414 QAAWQZIFKJCRQE-UHFFFAOYSA-N 390.439 4.062 0 40 GIAB COc1ccc2nc(-c3cccc(NC(=O)Nc4ccccc4OC)c3)cn2n1 13709860 ITNITZPCDCSEKN-UHFFFAOYSA-N 389.415 4.058 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCCCC1 14002796 HCGWGCGYDMNLCK-UHFFFAOYSA-N 386.879 4.374 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 14397654 KWCWILIWKZMHSJ-LJQANCHMSA-N 384.476 4.020 0 40 GIAB Cc1cc(C)c2c(C3CCN(C(=O)c4ccncc4)CC3)nn(CC(C)C)c2n1 19118906 UFOBMSWGLGHOFZ-UHFFFAOYSA-N 391.519 4.119 0 40 GIAB COc1ccc(-c2cc([C@@H]3CCCCCN3C(=O)c3cc(C)no3)on2)cc1 19119919 YOJXCQUIWAYMER-SFHVURJKSA-N 381.432 4.404 0 40 GIAB O=C(c1cc2cc(F)ccc2[nH]1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 19346089 QEUWBPIIPOAKFP-LBPRGKRZSA-N 396.447 4.438 0 40 GIAB Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCCN2Cc2c(C)nc3ccccn23)n1 19691003 OEOFTIFPVLGYOQ-NRFANRHFSA-N 386.503 4.084 0 40 GIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1 19694039 WJKQDCHDGGSWEA-GOSISDBHSA-N 396.510 4.245 0 40 GIAB Cc1nc([C@H]2CCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccc(F)cc1 19755053 RVAADEZWVKJSJP-LJQANCHMSA-N 396.466 4.030 0 40 GIAB COc1cccc(O[C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)c1 20491003 UIPBDKXYKBPGHD-CYBMUJFWSA-N 397.899 4.305 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 22512385 XVHDZRXZEWQSCI-SFHVURJKSA-N 393.314 4.500 0 40 GIAB Cc1c(C(=O)NCCc2cccs2)cnn1-c1cccc(C(F)(F)F)c1 29504578 VHCMYKMMWXNIOE-UHFFFAOYSA-N 379.407 4.234 0 40 GIAB COc1ccc(NC(=O)CC(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 29796617 TYGLVBDIHHJMCP-UHFFFAOYSA-N 394.468 4.010 0 40 GIAB COc1ccc(C(=O)N[C@H](C(=O)N[C@@H](C)c2cc(C)sc2C)C(C)C)cc1 31951645 FMTYSWRGCSWYJT-LIRRHRJNSA-N 388.533 4.005 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1F 32716533 IWCUBDGLNCIJFU-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccccc1NC(=O)c1ccccc1)c1cccs1 32970895 XNROKUMTBAUSQO-LJQANCHMSA-N 393.512 4.033 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1cc(C)ccc1C 33317678 HVHGHXIYOXPZFD-OAQYLSRUSA-N 377.488 4.416 0 40 GIAB Cc1cc(C)c2nc(Cl)c(CN(CCN(C)C)C(=O)c3ccco3)cc2c1 35314222 YNMXESDSVXPFNA-UHFFFAOYSA-N 385.895 4.302 0 40 GIAB O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1O 35648287 KUKLJTZKJNTJGO-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB CC[C@@H](C)n1nc(C)c(-c2cc(-c3nn4c(C(C)C)nnc4s3)n[nH]2)c1C 36358175 KUQBPKXFXUKMPA-SNVBAGLBSA-N 384.513 4.151 0 40 GIAB O=C(NCc1cccnc1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 36365202 MDCKZLYAJSZGCI-UHFFFAOYSA-N 392.333 4.082 0 40 GIAB O=C(Nc1ccccc1)N1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1 36393185 QHNCEFAZICZFAA-UHFFFAOYSA-N 397.544 4.397 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)CC1 36395495 IAJCFFMQMGUYSW-UHFFFAOYSA-N 391.270 4.262 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)c3nc4ccccc4s3)cs2)cc1 38626193 TUWRCRKEVHEABC-UHFFFAOYSA-N 395.509 4.401 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(NC2CCCCC2)s1 39636219 OCNZESWNTPAIIY-GFCCVEGCSA-N 394.570 4.179 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 40022009 OQGKIEMOWIFMEK-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(N3CCC(C)=N3)cc2)c1 40105293 NNOHLJQQEWWENR-NRFANRHFSA-N 393.487 4.267 0 40 GIAB CN([C@H](c1ccccc1)c1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC2 40135514 GVFCZUKUMIUGAE-HSZRJFAPSA-N 392.524 4.371 0 40 GIAB CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 43767861 XHSCCPZRPRUGBO-KPKJPENVSA-N 392.455 4.130 0 40 GIAB Cc1cccc(CCNC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)c1 57477226 QHZCLIXTHRGVHL-UHFFFAOYSA-N 384.277 4.120 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C 60195314 ZBNBANUJOGWVBT-GDBMZVCRSA-N 396.915 4.013 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO[C@H]2CCC[C@@H](C)C2)c1 62930756 UUKNBUJAFKUQJD-ACJLOTCBSA-N 378.494 4.188 0 40 GIAB O=C(NCC1(c2cccc(Br)c2)CCC1)c1ccc[nH]c1=S 65487781 UBHCDOHODFOMOG-UHFFFAOYSA-N 377.307 4.358 0 40 GIAB O=S(=O)(NCc1ccc([C@H](O)c2cccs2)s1)c1cccc(Cl)c1 90613686 AEVIJZWLAQLJIS-MRXNPFEDSA-N 399.946 4.023 0 40 GIAB COc1cccc(C2=NN(C(=O)CCN3CCCCC3)[C@H](c3ccccc3)C2)c1 95116604 NVGFGRYZPMTDLT-QHCPKHFHSA-N 391.515 4.249 0 40 GIAB CC1CCN(CCc2cccc(NC(=O)[C@@H](C)Sc3ccccn3)c2)CC1 95455898 RZOCAKVOMOODGU-GOSISDBHSA-N 383.561 4.475 0 40 GIAB C[C@H](c1nc2ccccc2o1)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 95465895 ONHMSFRFXUPGSX-OAHLLOKOSA-N 381.451 4.056 0 40 GIAB CC[C@](C)(COc1ncccc1Cl)NC(=O)Nc1ccc(OC)cc1C 95467112 MEASIJUGSCVPJB-LJQANCHMSA-N 377.872 4.421 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3Cc2cccs2)cc1 95480833 CEAVNOXTKCOCSY-MRXNPFEDSA-N 385.470 4.115 0 40 GIAB Cc1cc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cnc1Br 96009002 OXVZSFFPZBCWPL-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB COCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96037822 ZIXJZWNSDKDJOJ-UHFFFAOYSA-N 395.390 4.055 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 96625613 UJXDDBOJXNNPPR-UHFFFAOYSA-N 381.495 4.277 0 40 GIAB CCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 100733193 VDMWZWLDQSOSFI-UHFFFAOYSA-N 377.227 4.286 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)c1 136533128 UGAXGONTTGIAQW-BGYRXZFFSA-N 376.456 4.235 0 40 GIAB O=C(N[C@@H]1CCN(c2nccs2)C1)C1(c2ccc(Cl)cc2)CCCC1 206810097 HBLAHZHHANSBGA-MRXNPFEDSA-N 375.925 4.003 0 40 GIAB CCCc1nc(S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)O)n[nH]1 213387701 PHJUWQLSSLJEAC-MHWRWJLKSA-N 375.494 4.415 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1 217657474 AGZIWZXEMPESAH-OAHLLOKOSA-N 394.537 4.154 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220530155 ZOWPSZROMPTKSH-KRWDZBQOSA-N 394.924 4.140 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223700638 SMFFAOZLQHXOKO-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224207083 DRRJETFVQWFPPI-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CCOC(=O)c1cccc(N(CC)S(=O)(=O)c2ccc3ccccc3c2)c1 225065421 PEROSSBXTQYIFW-UHFFFAOYSA-N 383.469 4.232 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108713 GAAYBRUUQPFYBL-QGZVFWFLSA-N 384.501 4.496 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225194619 NLGGBKSOEKNIPN-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 225465252 LNTIOXGGAYPOJN-HNNXBMFYSA-N 389.908 4.058 0 40 GIAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225474753 BWOIQFGMBVUSFQ-LJQANCHMSA-N 398.572 4.170 0 40 GIAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225497759 IJLXEJSRPAKOGY-IBGZPJMESA-N 398.572 4.419 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2cc3nc(-c4ccccc4)oc3nc2C)cc1 225625518 YQEKIRVCKRJLQH-UHFFFAOYSA-N 387.395 4.237 0 40 GIAB CCc1ccc(CC)c(CNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1 225651749 NVJLQXXPSGLCME-UHFFFAOYSA-N 382.523 4.479 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(C)(C)Br)ccc1O[C@H](C)CC 225786513 XITJGQXCYJJRFS-LLVKDONJSA-N 386.286 4.153 0 40 GIAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccccc3)n2)C1 225929679 UGTSGQKMVUZKLA-ZIAGYGMSSA-N 389.956 4.099 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)cc1 408628213 QXHVBBGPEWLPAR-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)NCc3ccc(C(C)C)cc3)CC2=O)cc1 408707840 MCZQKKWUQWVPOG-HXUWFJFHSA-N 394.515 4.268 0 40 GIAB O=C(Nc1cccc(OCCF)c1)N1CC[C@]2(c3ccccc3)[C@H](C1)C2(F)F 585100455 XCAPVTKYEGSLBS-ICSRJNTNSA-N 390.405 4.476 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@@H](c2csc(Nc3ccccn3)n2)C1 585291577 AIIIYSCNMJBZOM-KBOKABMXSA-N 391.500 4.096 0 40 GIAB Cc1nc(-c2ccccc2)sc1NC(=O)Nc1cnn(C2CCN(C)CC2)c1 639965391 QXBSOPNYNRRYKA-UHFFFAOYSA-N 396.520 4.226 0 40 GIAB CCn1c(CN2CC[C@@H](c3cc(C)cc(C)c3)C2)nc2cc(C(=O)O)ccc21 652443695 SEVYAUOOUAMOEU-GOSISDBHSA-N 377.488 4.361 0 40 GIAB O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)N1CC[C@H](O)C(F)(F)C1 663853516 FEKSIBRUIMCTBZ-MSOLQXFVSA-N 394.849 4.035 0 40 GIAB C[C@H](NCc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1Br 16685050 YDHNJOBJYAHHJV-JTQLQIEISA-N 392.684 4.190 0 40 GIAB COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1 899668 LQHGGFQNRNEFIG-UHFFFAOYSA-N 378.424 4.218 0 40 GIAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)cc1 903028 MNIQKOCJARPORT-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)c1 1360525 GFPNUNCXLZAOLL-INIZCTEOSA-N 397.862 4.418 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccccc2F)cs1 32876715 YAAQCJFCCUNZHB-UHFFFAOYSA-N 398.459 4.058 0 40 GIAB Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2 4093031 KZJUVEPDMFXBJC-UHFFFAOYSA-N 388.880 4.189 0 40 GIAB aggregator COc1ccc2cc(/C=C/C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2c1 29983710 GBDSXORTVYZLJP-HSRJRILOSA-N 389.451 4.160 0 40 GIAB O=C(c1ccccc1F)N1CCC(Nc2ccc(Br)cc2)CC1 4749391 YOMXSVUGWLBFEJ-UHFFFAOYSA-N 377.257 4.305 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)cc1 4860871 LGJOVXWXDTUGLG-UHFFFAOYSA-N 385.489 4.486 0 40 GIAB CCC(=O)N(Cc1ccccc1Cl)Cc1cc2cccc(C)c2n2nnnc12 4878266 IKBTVBVSKDSLSQ-UHFFFAOYSA-N 393.878 4.178 0 40 GIAB CC1CCC(N(C)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CC1 8314730 XEHUJXLSQCAKFX-UHFFFAOYSA-N 384.549 4.274 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(F)c(F)c1F 8230827 KQXRRZHOLQNURI-SSDOTTSWSA-N 384.408 4.070 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)Cc3ccc(Cl)cc3)n2)C1 22293990 RGJVVOGUBMYIDI-ZIAGYGMSSA-N 377.941 4.456 0 40 GIAB O=C(Nc1ccccc1)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 22327393 NNBKNAFFCQYRCX-UHFFFAOYSA-N 384.530 4.221 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(C(F)(F)F)c1 9053555 XXHRBCGJPKFREQ-SOFGYWHQSA-N 377.362 4.148 0 40 GIAB CCc1nc(COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cs1 22740547 BQMBRKOUPQQUBT-UHFFFAOYSA-N 386.473 4.175 0 40 GIAB CCOc1cc2c(cc1CNC[C@@H](c1ccco1)N1CCCCC1)O[C@H](C)C2 22932603 DOBNGPXUILNKJW-XLIONFOSSA-N 384.520 4.319 0 40 GIAB CCc1cc2oc(=O)cc(CN3CCN(c4ccc(O)cc4)CC3)c2cc1Cl 57406141 MZAUNIBPGQZAKA-UHFFFAOYSA-N 398.890 4.037 0 40 GIAB Cc1sc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)nc1-c1ccc(F)cc1 97022127 PLBGQBGUCBCODF-UHFFFAOYSA-N 395.459 4.419 0 40 GIAB CC(=O)Nc1cc(NC(=O)c2ccc(OCc3ccncc3)cc2)ccc1F 24459453 VENQYVLHGXFESJ-UHFFFAOYSA-N 379.391 4.010 0 40 GIAB CC1CCN(C[C@@H]2C(O)=C(Cl)C=C3C(c4ccccc4)=CC(=O)O[C@H]32)CC1 28120458 VJMZWBASTBWGOE-XMSQKQJNSA-N 385.891 4.292 0 40 GIAB CC(=O)c1c(C)cc(C)c(COC(=O)Cc2ccc(N3CCCC3=O)cc2)c1C 25116017 SVJVUIUTMLWOHQ-UHFFFAOYSA-N 393.483 4.227 0 40 GIAB CC(=C/c1ccccc1)/C=C1/SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O 1454497 ZDMKGQGMXPHXMO-RTNVFWHRSA-N 398.484 4.318 0 40 GIAB O=C(COCc1cc(-c2ccco2)on1)Nc1cc(-c2ccccc2Cl)no1 20508323 ZFNAWFNPKYSGES-UHFFFAOYSA-N 399.790 4.398 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cn2cnc3ccccc32)cc1)c1ccc2c(c1)OCO2 12515985 RGGNXOQZSZIUST-MRXNPFEDSA-N 399.450 4.304 0 40 GIAB Cc1ccc(SCCC(=O)O[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 10210687 VPHFARZQUCPJIX-INIZCTEOSA-N 386.517 4.114 0 40 GIAB CC(C)CC[C@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 24463345 JGGKYEZIIWQRRM-HNNXBMFYSA-N 394.562 4.032 0 40 GIAB CSc1nccn1-c1cccc(C(=O)Nc2cccc(-c3nccn3C)c2)c1 58434110 VQTNBPQOWDGBGN-UHFFFAOYSA-N 389.484 4.247 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1F 2209820 AQEDXCHVZZTMIO-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB CN(Cc1ccco1)C(=O)/C=C/c1ccc(OCc2cn3ccccc3n2)cc1 12601702 UKTNQIDQIINIPG-FMIVXFBMSA-N 387.439 4.178 0 40 GIAB CCOc1ccccc1OCc1nn2c(CSc3ccccc3)nnc2s1 8393244 ZORLAJCUWLDRBR-UHFFFAOYSA-N 398.513 4.456 0 40 GIAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C 2478161 QNILTZHUMRJACP-CHWSQXEVSA-N 380.410 4.484 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)Nc1ccc(Cl)c(C(F)(F)F)c1 11461715 RQDYWUVGZNTGSB-UHFFFAOYSA-N 396.756 4.375 0 40 GIAB COc1cc(C(=O)N2CCC(CCc3ccccc3)CC2)cc(OC)c1OC 11452545 VKPKNOZOCWIAGP-UHFFFAOYSA-N 383.488 4.197 0 40 GIAB Cc1csc(SCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)n1 11578461 QTIQKCUDZXGTQI-UHFFFAOYSA-N 378.910 4.081 0 40 GIAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)C[C@@H](C)O1 12783917 ACLMNKVQTOTCDZ-HUUCEWRRSA-N 387.549 4.302 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)cc1OC 12873635 ACHNNSGDLHAKGS-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1-c1ccccc1 3409732 MUOUSGPTWKXNMS-UHFFFAOYSA-N 394.544 4.495 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1ccc2ccccc2c1 3506991 PXOZXDQYCDEFSA-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB C[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1 12923697 SORLJRDXJHXTJG-OAHLLOKOSA-N 391.500 4.077 0 40 GIAB CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccco1 8750899 CDGUUJXFXDUWFN-GOSISDBHSA-N 396.516 4.404 0 40 GIAB CCCc1nc(-n2cccc2)sc1C(=O)Nc1nnc(CC(C)C)s1 49548504 VEFVVBGNHXPMEY-UHFFFAOYSA-N 375.523 4.189 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(C)cc1 5478179 MMCKLJACEUDUJY-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCc2ccccc21)c1cccs1 6590482 JZENGXSWEZLBSX-LJQANCHMSA-N 390.508 4.069 0 40 GIAB Cc1nnc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)o1 6532469 UDOWRUHDBXVPHS-UHFFFAOYSA-N 387.852 4.224 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1C 4947925 DGKQPMKKBZZTGK-LLVKDONJSA-N 376.869 4.156 0 40 GIAB CC[C@@H](C)Cc1c(C)sc2nc(CNc3ccc4c(c3)OCO4)[nH]c(=O)c12 7002004 HBMLAGDWEQGTAY-LLVKDONJSA-N 385.489 4.222 0 40 GIAB CCN(Cc1cccs1)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 15545033 FAWRTFZZDPNJGF-UHFFFAOYSA-N 390.464 4.211 0 40 GIAB Cc1cccc(OCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1 7670580 ZBPWKXIZKGSRNT-QGZVFWFLSA-N 382.485 4.196 0 40 GIAB COc1ccc([C@@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2ccccc2)cc1 7780554 JZRRFWLMMFPADA-QFIPXVFZSA-N 376.456 4.362 0 40 GIAB CCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1=CCCCC1 7736897 LQTUGWLBPFBSOK-UHFFFAOYSA-N 392.499 4.302 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cccnc1Oc1ccccc1 16102186 RGBUIVFLEDLVDQ-UHFFFAOYSA-N 387.483 4.400 0 40 GIAB Cc1ccc(OCc2nc(C(=O)NCc3ccc(CN(C)C)cc3)cs2)cc1 16235323 DVFKSZBTJKCLIZ-UHFFFAOYSA-N 395.528 4.022 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1NCC(=O)N1CCCc2ccccc21 7977877 VWWLKDJTOBWLMK-UHFFFAOYSA-N 399.494 4.008 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C3CCCCC3)cc2c1 9462293 ZRHOKYGHZTWMFA-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)N4CCCc5ccccc54)ncnc3c2c1 72331941 QDSZRJLKKFINPX-UHFFFAOYSA-N 388.496 4.491 0 40 GIAB CCn1c(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)cc2ccccc21 95466190 IABJLGXDTLBQHJ-UHFFFAOYSA-N 390.409 4.354 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2cnn3-c2ccc(C(=O)O)cc2)cc1 95480087 FVXGRYWQRIBFDU-GOSISDBHSA-N 395.440 4.003 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NCCC[C@H]3CCCC[C@@H]3O)o2)cc1 89455281 VJORCMUICWLFQT-UTKZUKDTSA-N 385.504 4.335 0 40 GIAB Cn1cc(C(=O)C[C@@H]2CCCN2C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1 89755143 DBVIMXCSIIYPRX-KRWDZBQOSA-N 397.475 4.165 0 40 GIAB Cc1cccc(CN2CCC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306135817 PBWYXVGEWYJISM-JOCHJYFZSA-N 383.499 4.479 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Cl)cc1Cl)cn2C 22237205 JMEGLFLUQWBAET-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB Cc1cccc(CN2C[C@@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@H]3C2)c1 306136216 PNATYWRVLOVYEE-KNQAVFIVSA-N 379.481 4.010 0 40 GIAB COc1ccc(Cl)cc1CN(C)C(=O)CCc1c(C)nc(SC)nc1C 8052397 ZGTXUGGYYVDSCL-UHFFFAOYSA-N 393.940 4.069 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Br 408558367 QXYRXVKETULIRP-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1OC)C2 35289824 WLXFMNYEOGPPBF-IHWFROFDSA-N 394.515 4.019 0 40 GIAB CC(C)c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1 38229608 DBERTKKSGGZEJO-UHFFFAOYSA-N 383.561 4.129 0 40 GIAB CN1CCC(Oc2ccc(CNC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 78578676 DJHHKBVTPHPIEM-UHFFFAOYSA-N 380.532 4.387 0 40 GIAB C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 5350962 OVUOVMIMOCJILI-KFZANIOBSA-N 384.516 4.162 0 40 GIAB biogenic,in-vitro CC(C)c1nccn1-c1nccnc1[C@H]1CCCN(CCc2ccccc2)C1 72350547 BBCSDRMLUBUTCC-FQEVSTJZSA-N 375.520 4.208 0 40 GIAB Cc1csc(C(=O)Nc2nnc(SCc3cn4ccccc4n3)s2)c1 70635016 LPAQEZZNGQTSRQ-UHFFFAOYSA-N 387.515 4.100 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(CN2CCCC2=O)cc1 219231686 WLHIXNRWBIYUGO-FQEVSTJZSA-N 392.499 4.150 0 40 GIAB O=C(NCc1nc(-c2cccs2)no1)c1ccc(CN2CCCCCC2)cc1 219964525 WJVCFLOBGPBLEF-UHFFFAOYSA-N 396.516 4.104 0 40 GIAB CCOc1c(Cl)cc(C(=O)NCCOc2ccc(OC)cc2)cc1Cl 46085653 FGVKOOLEPOTFHD-UHFFFAOYSA-N 384.259 4.210 0 40 GIAB COc1ccc(C(=O)N[C@@H](CCSC)c2nc(-c3ccc(C)cc3)no2)cc1 41155388 RETWQAIMYPALMO-SFHVURJKSA-N 397.500 4.278 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 224527834 FAFCEQWDWMYKBF-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1 220275379 GVCDNEZHOCZGQP-MRXNPFEDSA-N 388.533 4.166 0 40 GIAB CC(C)Oc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1 223666374 YLZIWZMRMYDFAI-UHFFFAOYSA-N 375.490 4.378 0 40 GIAB CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OCC 225808047 WLSKODHMQZUMEE-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)ccc2c1 223703819 DBRNYOJYQDCYAR-HXUWFJFHSA-N 397.496 4.429 0 40 GIAB O=C(N[C@H]1CCN(CC(F)(F)F)C1)c1sc2cc(F)ccc2c1Cl 61583013 DSKZYWGXIKLLIB-VIFPVBQESA-N 380.794 4.060 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225642742 OIIRJBPXSHQZSF-LAUBAEHRSA-N 384.495 4.090 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224690763 BFTGKPQMLOKJIW-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 223579040 XQILWWHENWIPRI-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2ccc(F)c(F)c2F)S1 95474560 WNOMTBNBKOCSGF-OAHLLOKOSA-N 383.395 4.244 0 40 GIAB CC(C)Oc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](N2CCCC2=O)CC1 581120534 SUJICQDACBXMET-MRXNPFEDSA-N 393.915 4.136 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257291198 QGBROFVRFNHRHY-GOSISDBHSA-N 382.851 4.076 0 40 GIAB Cc1cnc(Nc2cccc(CC3CCN(Cc4ccncc4)CC3)n2)s1 585262475 AKBIBXSNWCMPTQ-UHFFFAOYSA-N 379.533 4.440 0 40 GIAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 5530469 AQAIYHYUZZKDID-UHFFFAOYSA-N 388.496 4.290 0 40 GIAB O=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1c1ccc(F)cc1 12112979 OQNXDTCVKKGPLM-ZDUSSCGKSA-N 381.226 4.226 0 40 GIAB COCc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)o1 12253008 UVJFCYMUQBFPIC-IBGZPJMESA-N 393.487 4.114 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711950 NMEGIODRSXYUCQ-KRWDZBQOSA-N 394.924 4.140 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](c1ccncc1)c1cccs1 19561036 CNUYZUNRKPMGBA-QGZVFWFLSA-N 392.509 4.489 0 40 GIAB COc1cccc(CCNc2cc([C@H](C)Cn3nc(C)c(C)c3C)nc(C)n2)c1 19717906 SFSJHAMIKOMDQZ-OAHLLOKOSA-N 393.535 4.374 0 40 GIAB Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cc(C)n(C[C@@H]3CCCO3)c2C)c1 8335608 IVNCLAKNJFCZKE-PZDOZLBDSA-N 377.488 4.446 0 40 GIAB O=C(O)[C@H]1CCCN1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 944705 NPZMMQFKSWIHEH-MRXNPFEDSA-N 392.427 4.434 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c1 4921957 PIPQWZHSRFDQJT-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB O=C(Nc1nc(C(=O)NCCc2ccc(Cl)cc2)cs1)c1ccccc1 8873177 NGRHYFZUSVJVJX-UHFFFAOYSA-N 385.876 4.021 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 9131584 YUMOJSIZCCNDDV-OAHLLOKOSA-N 399.422 4.342 0 40 GIAB Cc1ccc(-c2nc3n(c2CNC(=O)c2ccc(F)cc2F)CCS3)cc1 17051266 QKGHPPUFCPOESH-UHFFFAOYSA-N 385.439 4.172 0 40 GIAB CCOc1ccc([C@@H]2c3cccn3CCN2C(=S)NCc2ccccc2)cc1 4088175 WPBBXTORJSSLPK-JOCHJYFZSA-N 391.540 4.367 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1sc(C(C)C)nc1C)N1CCCC1 40093812 VWTBPTRGXPOQBS-KRWDZBQOSA-N 387.549 4.150 0 40 GIAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl 40069806 FKXWVXPYWNPQME-GXSJLCMTSA-N 381.234 4.140 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)N(C)Cc3ccc(Cl)s3)CC2=O)c1C 40162195 XCUYZWMYOKJOBI-CQSZACIVSA-N 376.909 4.030 0 40 GIAB COc1ccc(Cl)c(NC(=O)[C@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)c1 20717104 DVKBEQLBQBIKLA-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1 671851 MZUBHTDHBVKIAK-GHMZBOCLSA-N 392.908 4.031 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccncc1 796391 WTKOHFBEOZHFFO-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3ccccc3Cc3ccccc3)nc2N1 900701 OZRWDVDELKMXEB-DYVFJYSZSA-N 397.429 4.132 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2OC)n1C 976269 GQIDKPUYUHWWGI-UHFFFAOYSA-N 396.516 4.092 0 40 GIAB Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCc3ccccc32)cc1 1337711 MBYPTYYTTACAID-HSZRJFAPSA-N 399.473 4.403 0 40 GIAB CCOC(=O)CSc1ncc(OC)c(Oc2ccc(Cl)c(Cl)c2)n1 1388532 PAQJHENQLZRJMN-UHFFFAOYSA-N 389.260 4.240 0 40 GIAB CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCOc1ccccc1 1805682 MUQZNPWVIRZSRZ-UHFFFAOYSA-N 379.504 4.210 0 40 GIAB CCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccc(C)c(C)c1 2466879 UCZNZFBNKBTEAA-UHFFFAOYSA-N 377.469 4.193 0 40 GIAB C[C@@H](NC(=O)c1ccccc1Br)[C@H](c1cccs1)N1CCCC1 3211567 ASTNGCCWOFJSOJ-CXAGYDPISA-N 393.350 4.466 0 40 GIAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccc(OC(F)F)cc1 3269876 MSWRGHDAIICRGU-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 3656848 UHJSLCCWHNXEGO-UHFFFAOYSA-N 391.539 4.048 0 40 GIAB CCCCNC(=O)Oc1cccc([C@@H]2SCC(=O)N2Cc2ccccc2)c1 4110167 KLQDYTKBFSGLBQ-FQEVSTJZSA-N 384.501 4.349 0 40 GIAB CCCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccncc1 4161379 SLEKEFMOSPJOSV-HZPDHXFCSA-N 387.553 4.022 0 40 GIAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3ccccc32)cc1 4316044 FGJAEGSXCLLNLR-UHFFFAOYSA-N 396.446 4.180 0 40 GIAB Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2Oc2ccccc2)cc1 4496148 PCANVBMNHMOUDV-UHFFFAOYSA-N 381.453 4.200 0 40 GIAB Brc1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)cc1 4664908 APNUMONRSGLBFX-UHFFFAOYSA-N 387.262 4.194 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(Nc3ccccc3C)s2)c1 4835535 MFVURCONZMVXIC-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2 4846766 WNTMSZFXPVBJMX-UHFFFAOYSA-N 392.382 4.090 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)c1 4857708 YZOWATNCYWXMNE-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(Cl)cc3)n2)cc1 4918043 LUISXTGNXSAKKH-QGZVFWFLSA-N 383.835 4.376 0 40 GIAB C[C@@H](OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)NCc1ccco1 5521426 DPWBFLIKZMAZIJ-IDVQTMNDSA-N 389.860 4.409 0 40 GIAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)OC)C1 5950858 IAUAGMCWMUGRKK-GFCCVEGCSA-N 395.521 4.269 0 40 GIAB O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1cccnc1Cl 6064432 AVDFFXDEVBLKNH-QGZVFWFLSA-N 384.794 4.411 0 40 GIAB O=c1cc(CSc2ccc(F)cc2F)nc2ccc(Br)cn12 6651464 QMUXDRZALQZBKD-UHFFFAOYSA-N 383.217 4.028 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2cccc(N3CCCC3=O)c2)cc1 8280156 LWIFVUMHIJZNQU-OAQYLSRUSA-N 378.472 4.189 0 40 GIAB CC[C@H](CO)NCc1cc(Br)ccc1OCc1ccccc1F 8337040 CCGNRIHWAYNSSU-MRXNPFEDSA-N 382.273 4.028 0 40 GIAB COc1ccc([C@H](CNC(=O)CCc2ccccc2F)N2CCCCC2)cc1 8343431 PGRMXZVDWRCAMD-QFIPXVFZSA-N 384.495 4.110 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(F)cc3)cc21 8959767 GHWRVBPWQYJVLQ-UHFFFAOYSA-N 398.478 4.415 0 40 GIAB Cc1cc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2n1 9050138 LTAYYBNZQSVQJV-UHFFFAOYSA-N 378.819 4.177 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(O[C@H](C)C(=O)N2CCCCCC2)c1 9366040 KSWOFFCEKATBDG-QGZVFWFLSA-N 381.472 4.096 0 40 GIAB Cc1ccccc1CN(C)C(=O)NCc1ccc(COCC(F)(F)F)cc1 9756696 IJMVPCINEMEOMA-UHFFFAOYSA-N 380.410 4.416 0 40 GIAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(CC)CC2)cc1 10213835 USDMCMGBVUVQNF-QFIPXVFZSA-N 391.515 4.441 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)NCc4cccs4)cc(C)nc32)cc1 10218049 SLBMNDMPYNWSMK-UHFFFAOYSA-N 376.485 4.088 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N(C(=O)N1CCCCC1)c1ccccc1 10254501 ODYWSOCGLKUPPL-UHFFFAOYSA-N 376.412 4.046 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1NS(C)(=O)=O 10315172 OHFWUVKYSBQWOI-UHFFFAOYSA-N 380.469 4.286 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 10344869 KRXNMURRGPTMSF-HNNXBMFYSA-N 394.541 4.173 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)cc1 10971797 FDVWFWJCUNRCBU-UHFFFAOYSA-N 382.460 4.108 0 40 GIAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 11116950 ONIOOIFYQOKSMF-VQTJNVASSA-N 397.475 4.342 0 40 GIAB O=C(N[C@@H](c1ccccc1)C1CC1)c1cccc(I)c1 11203529 UVAVVYZVXWBWDN-INIZCTEOSA-N 377.225 4.172 0 40 GIAB C[C@H](Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1cc(F)ccc1F 12104983 WYEMUNLUIUDEQD-NSHDSACASA-N 380.464 4.325 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)o1 12177188 SCISDNGWLUMKPW-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1nccs1)C1CCN(CCc2ccccc2)CC1 12365674 JUXYVBJNOMLWLP-IBGZPJMESA-N 385.577 4.301 0 40 GIAB COc1cc(C(=O)NCCN(C)c2ccccc2)cc(Cl)c1OC(C)C 12611534 WZSBNIQTELBICJ-UHFFFAOYSA-N 376.884 4.002 0 40 GIAB O=C(Nc1cc(Cl)cc2cccnc12)c1cccc(NC(=O)[C@@H]2CCCO2)c1 12824039 JTYOVCZLLAIKKK-SFHVURJKSA-N 395.846 4.258 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc2c(c1)OCO2 12856755 NNSFKEYHHOCZJN-UHFFFAOYSA-N 384.775 4.166 0 40 GIAB CN1N=C(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)CCC1=O 12928693 MLDQOJFLZNKEBJ-UHFFFAOYSA-N 390.468 4.024 0 40 GIAB CCc1cccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1 12994329 TXYZWOHXGXEUHK-HKWRFOASSA-N 385.427 4.132 0 40 GIAB CSc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 13278888 WXGSOVZPMAIDLV-UHFFFAOYSA-N 379.503 4.205 0 40 GIAB Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1ccc2c(c1)OCCO2 13331364 VUZVOEPEIQFAAS-UHFFFAOYSA-N 396.422 4.103 0 40 GIAB CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 13659125 UFCNJVMDCIGMAL-CAPFRKAQSA-N 380.513 4.192 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(C)cc2C)ccc1C 14426296 BNJKNOLYPHUUOT-UHFFFAOYSA-N 388.533 4.203 0 40 GIAB CCC(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19498783 KQHQBOLAINMRJG-LJQANCHMSA-N 391.450 4.495 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19501219 RNVUHJUFHQJBQX-HSZRJFAPSA-N 398.572 4.455 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N[C@H](C)c2ccc(Br)cc2)c(C)c1 20029790 KVSCWZCKNUGLFN-CQSZACIVSA-N 382.323 4.414 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2cccc(Cl)c2)cc1Cl 20459594 YZRAAVVQSXHNCE-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1SC(F)F 22008247 MCCOYJHAZAOCSO-UHFFFAOYSA-N 389.427 4.199 0 40 GIAB O=c1[nH]c(CN2CCc3ccccc3C2)nc2scc(-c3ccc(F)cc3)c12 22090104 JNCAAELLCPBHNB-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22257117 VEEVCIKFISPJMM-UHFFFAOYSA-N 391.518 4.132 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N(C)Cc2ccc(Cl)cc2)cc1OC 22515976 ZYTVUWBWNUFKSZ-ZDUSSCGKSA-N 379.909 4.496 0 40 GIAB CCOc1cc2c(cc1CNC[C@H](c1cccs1)N1CCCC1)O[C@@H](C)C2 23257843 YDXKPWSNXKLSLD-QFBILLFUSA-N 386.561 4.397 0 40 GIAB Cc1nc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)sc1C 24883973 VWYXKPXYTCBKBN-UHFFFAOYSA-N 392.484 4.327 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(NCCCN3CCOCC3)c2c1C 25572212 DHEYYWCMKOFLHL-UHFFFAOYSA-N 388.562 4.171 0 40 GIAB Cc1ccc(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl 27025875 BNDXIDCUDDXJGX-UHFFFAOYSA-N 383.879 4.018 0 40 GIAB C[C@@](Cc1nc2ccccc2s1)(C(=O)NCC(F)(F)F)c1ccccc1 30916069 SXZVODFECKQZPJ-SFHVURJKSA-N 378.419 4.475 0 40 GIAB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 32787395 XUEYLAZQXNDDPO-UHFFFAOYSA-N 380.444 4.021 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 36066089 NVFLBRRDKKIXGB-OHUAYANFSA-N 392.475 4.150 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)cc1 36391418 YONXVIHBMCPMDZ-UHFFFAOYSA-N 389.455 4.379 0 40 GIAB COc1ccc(/C=C2/C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cc1O 36748123 OIYLVMMOPSPSQZ-CPNJWEJPSA-N 385.419 4.437 0 40 GIAB CC(C)Sc1ncccc1C(=O)N1CCN(c2ccccc2Cl)CC1 40121031 NBPRGMHKNLKOJX-UHFFFAOYSA-N 375.925 4.198 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(CN3C[C@H](C)C[C@@H](C)C3)cc2)cc1F 40121403 IDVGUURFJOPUNV-QZTJIDSGSA-N 398.522 4.171 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(OC)ccc2OC)cc1 40287953 BWLUQWPJOKDJJI-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c1OC 40312646 WYYIYCUDGOKNBM-OAHLLOKOSA-N 392.411 4.316 0 40 GIAB biogenic COC(=O)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1C 44625027 ZBHRCZHNURYBQH-UHFFFAOYSA-N 382.641 4.450 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)CCC(=O)N4)sc2C)cc1 53177597 CFQDVZNZJXHVNL-UHFFFAOYSA-N 393.468 4.264 0 40 GIAB CCCN(C(=O)c1sc(-c2ncccn2)nc1C)[C@@H]1CCc2ccccc2C1 56352319 MRSGWHKXDMKVET-GOSISDBHSA-N 392.528 4.318 0 40 GIAB CC[C@@H](NC(=O)N1CCC(C(=O)N(CC)CC)CC1)c1cccc(Cl)c1 58415235 NENCWRPOBRRMAR-GOSISDBHSA-N 379.932 4.081 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H](c1ccccc1)c1ccccn1 65521369 GSVWWWLMBCAKHM-SFHVURJKSA-N 383.354 4.314 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(-n2cccc2)c1)c1cccc(N2CCOC2=O)c1 67575153 UZYLBCJLLOYKJQ-MRXNPFEDSA-N 390.443 4.317 0 40 GIAB Cc1nc(-c2ccncc2)sc1C(=O)Nc1nnc(Cc2ccccc2)s1 71281847 LYAVXZDNZZLXGG-UHFFFAOYSA-N 393.497 4.208 0 40 GIAB O=S(=O)(c1ccccc1N1CCC(c2ccc(O)cc2)CC1)C(F)(F)F 72073019 UBCMQAUNRHMJLR-UHFFFAOYSA-N 385.407 4.070 0 40 GIAB COc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)c1 72358633 OIICGVUVVCKARK-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB CN1CC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)c(F)c1 89375112 KOLRKWMEMGXTJV-SJORKVTESA-N 385.241 4.447 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1 89552990 NJNFIBZFNDCLOE-MRXNPFEDSA-N 390.439 4.433 0 40 GIAB COc1cccc(C(=O)NCc2sc(-c3ccccc3F)nc2C)c1OC 90592890 GQBHSASFFFHTTJ-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB Cc1nc(-c2ccco2)sc1CNC(=O)Cc1ccc(Br)cc1 90593376 PEWNGEZRWDCEEA-UHFFFAOYSA-N 391.290 4.333 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@@H](C[S@](C)=O)c2ccccc2)s1 95963840 YZINYRVVMHQZOH-CBZJRKILSA-N 399.541 4.360 0 40 GIAB Cc1cccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)c1 100426173 UZWOCPDQWAGFEU-NHCUHLMSSA-N 377.488 4.342 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 222458860 KWXXXIDAXWSGQP-OAQYLSRUSA-N 398.572 4.419 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 222950362 YQCXSCICXNAUNM-VQTJNVASSA-N 377.517 4.040 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3)cc2C)cc1 224204847 KUISWJQBTPUGNE-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccc2ccccc2c1 224310835 XREIYGKJEYVESJ-JOCHJYFZSA-N 391.467 4.336 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225050899 VOCVJPBTKRGROA-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc21 225154440 SKSKPTOQTCIOKY-UHFFFAOYSA-N 396.921 4.239 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2cccc(C)c2)cc1C(C)C 225222788 RBZHKTOPFZBSHF-UHFFFAOYSA-N 375.534 4.347 0 40 GIAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225508108 XBQOGEUVLKFKQF-FQEVSTJZSA-N 396.531 4.096 0 40 GIAB CCCCOc1ccc(NC(=O)NCC2CCN([C@H]3CCSC3)CC2)cc1 225577171 SEQQGAUZAXMIHB-IBGZPJMESA-N 391.581 4.205 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)cc1 225916727 NSUMSIHEGOTJQG-INIZCTEOSA-N 376.460 4.337 0 40 GIAB O=C(CCNC(=O)c1ccc2[nH]c(Cl)nc2c1)Nc1cccc2ccccc12 225980329 PZCXJGKKBVGHIR-UHFFFAOYSA-N 392.846 4.128 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC[C@](O)(c1ccsc1)c1cccs1 245131245 VKMYOBAIGRDRDD-SFHVURJKSA-N 393.917 4.138 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)o1)c1ccccc1Br 390829853 HBNNHCLOELOLIJ-CQSZACIVSA-N 392.274 4.234 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c(C)c1 408561947 LXEUMBRAQGDFPB-UHFFFAOYSA-N 387.505 4.122 0 40 GIAB Cc1cc(C)c2nc(NC(=S)NC(=O)COc3ccccc3C)sc2c1 408628234 RFVPXRUCXXDGHQ-UHFFFAOYSA-N 385.514 4.114 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)CC1 408707312 JBCWMSXRHKGSDA-QQFBHYJXSA-N 376.928 4.414 0 40 GIAB CCN(C(=O)c1ccnc2ccnn12)[C@@H](c1ccc(C(C)C)cc1)c1cccnc1 585123452 PAPPRPNEZDFTCB-QHCPKHFHSA-N 399.498 4.499 0 40 GIAB COC(=O)c1cc(F)ccc1NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl 610172146 XPFRAGVUVGZAPH-UHFFFAOYSA-N 392.814 4.113 0 40 GIAB CC1(C)CN(C(=O)c2noc3c2CCCC3)c2ccc(Br)cc2O1 622986672 GWRFZSHEXFKLCO-UHFFFAOYSA-N 391.265 4.134 0 40 GIAB CCc1ccc2c(c1)[C@@H](CCNC(=O)c1cscc1C(F)(F)F)C(=O)N2 623018682 RXICDRFULSLMJQ-LLVKDONJSA-N 382.407 4.185 0 40 GIAB Cc1nccn1CCCC(=O)N1CCC[C@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615119408 IGFDKBLVFYWMJK-QHCPKHFHSA-N 398.526 4.161 0 40 GIAB Cc1ccc(Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1 2623580 OPLGWSFBSFMSAC-UHFFFAOYSA-N 395.513 4.199 0 40 GIAB Cc1cc(OCc2nnc(SCC(=O)N3CCCC[C@H]3C)o2)ccc1Cl 905459 SRCAWTJGRXKITO-CYBMUJFWSA-N 395.912 4.104 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 4125031 UEMLGOPOELWBOG-LALPHHSUSA-N 382.386 4.151 0 40 GIAB CC[C@H](C)c1ccc([C@H](NC(=O)N2CCN(c3cnccn3)CC2)C(C)C)cc1 32891570 NWHNCEJYCKUBGO-PGRDOPGGSA-N 395.551 4.219 0 40 GIAB CC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C12CC3CC(CC(C3)C1)C2 4573338 OULYRSXGOXFOSG-PBVNKPPYSA-N 387.520 4.437 0 40 GIAB O=C(NCCc1ccccc1F)[C@H]1CCCN(c2nc3ccccc3s2)C1 4967893 YKAJALSQYDFSQG-INIZCTEOSA-N 383.492 4.011 0 40 GIAB CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N[C@@H](C)c1ccccc1 2745850 BHDQMHLGBMKUSG-GUYCJALGSA-N 391.500 4.254 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1 6417962 MWFBQLFGLBUOQV-UHFFFAOYSA-N 397.953 4.179 0 40 GIAB Cc1cnn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c1 2731559 DOJPUXARTUYGOR-CYBMUJFWSA-N 399.911 4.294 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C)c(C)c1 7235942 VLUDNIXCAYDSMH-UHFFFAOYSA-N 384.480 4.277 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 8041653 OYSHAMJBCWZJLF-GOSISDBHSA-N 380.488 4.336 0 40 GIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(COc2ccccc2C)o1 8571635 XBVGCPIJNLIBLU-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 32902822 OWBKRVDSZQUHTB-CZAAIQMYSA-N 386.536 4.129 0 40 GIAB O=C(Nc1cc(Cl)ccc1O)C1CCN(Cc2cccc(F)c2F)CC1 53019862 VDQCGNCHERUSOV-UHFFFAOYSA-N 380.822 4.175 0 40 GIAB O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cn2cc(Cl)ccc2n1 12324036 CMPJMEVTVRLYBB-UHFFFAOYSA-N 396.922 4.020 0 40 GIAB O=C(COc1cccc(-c2noc(-c3ccco3)n2)c1)Nc1ccc(F)cc1 33327427 IZSILHVDWGNYIQ-UHFFFAOYSA-N 379.347 4.153 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(F)ccc3F)n2)s1 22586538 XYVTYYSPFDRNNY-UHFFFAOYSA-N 393.440 4.038 0 40 GIAB CCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N 704290 WBHAVSVGRMCIOI-UHFFFAOYSA-N 379.894 4.493 0 40 GIAB COc1ccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)cc1 819719 RBDBNCBOGWWXAI-UHFFFAOYSA-N 384.501 4.343 0 40 GIAB CCO[C@@H]1C[C@H](NC(=O)c2cccc(NC(=O)c3ccco3)c2)C12CCCCC2 78878942 CWKIADYNLCCUJG-VQTJNVASSA-N 396.487 4.390 0 40 GIAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4C)n3)c2)n1 28229647 CYOGQFPEZXTKCJ-UHFFFAOYSA-N 399.498 4.354 0 40 GIAB CN(CC(=O)Nc1cccc2ncccc12)Cc1ccccc1N1CCCCC1 12522342 GZAHKEBWMSBMLT-UHFFFAOYSA-N 388.515 4.296 0 40 GIAB CN(CCOc1ccccc1)C(=O)c1ccc(Cn2cnc3ccccc32)cc1 12516896 YWUSQIMPUOHSMU-UHFFFAOYSA-N 385.467 4.236 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc4c(c3)OCO4)cc12 3247274 DSTXICDEAMELEK-UHFFFAOYSA-N 377.425 4.376 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1ccc2c(c1)OCCO2)c1ccccc1 3298818 XEAWLSIKFDROAS-NRFANRHFSA-N 378.403 4.389 0 40 GIAB COc1cccc2c1OCC(C(=O)O[C@@H](c1nc(C)cs1)C(F)(F)F)=C2 79022955 SDCKHENOHLUXJD-AWEZNQCLSA-N 385.363 4.083 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1 12627485 YXDHOTUVESFMTC-MDZDMXLPSA-N 383.810 4.096 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1 57486756 XULAKSGBKAUQMM-UHFFFAOYSA-N 392.846 4.175 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cc(C)ccc2C)c(-c2cccc(Cl)c2)n1 57527690 VPWLOWIGTPTIOR-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102731135 HMGLOWXPANVKNZ-XPWALMASSA-N 398.462 4.042 0 40 GIAB CCN(C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 48279693 KOABNNYPRVIKFG-UHFFFAOYSA-N 377.410 4.370 0 40 GIAB CSCC[C@H](NC(=O)Nc1cccc2ccccc12)c1nnc2ccccn12 105367807 UYBHNYZXTJMNPI-SFHVURJKSA-N 391.500 4.498 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10337918 YHPJACJKPJOGCZ-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)OC(C)C 2125640 YONWQHLMHQQTEV-UHFFFAOYSA-N 387.457 4.118 0 40 GIAB biogenic O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Br 2288445 YBCOUKWMKUEXQZ-UHFFFAOYSA-N 380.263 4.340 0 40 GIAB Cc1c(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)sc2cccc(F)c12 10782061 RQSMBGRGPCGJLP-UHFFFAOYSA-N 396.487 4.383 0 40 GIAB COc1ccc(C)cc1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12793407 LYKWKZOUHCBVLI-QPGLYAHGSA-N 379.456 4.152 0 40 GIAB CCCCc1nnc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)s1 2351558 KGSKWVRBRZOBQI-UHFFFAOYSA-N 393.509 4.329 0 40 GIAB CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1cc(Cl)cc(Cl)c1 2368732 HMILPGLGRCLZJO-UHFFFAOYSA-N 392.246 4.198 0 40 GIAB CCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2SC)cc1 11030364 BJNBQJNOZMQUNW-OAHLLOKOSA-N 386.517 4.439 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc12 2427552 DFTGDIAWWJVFNY-HNNXBMFYSA-N 388.471 4.479 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1 3433509 FWYRZPRFQWUCOD-UHFFFAOYSA-N 376.434 4.115 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1 13042455 VHYCPBIIHBEGFM-UHFFFAOYSA-N 378.803 4.226 0 40 GIAB COc1ccc(C(=O)N2CCOCC2)cc1NCc1c(Cl)cccc1Cl 63284314 KGHOATJKNGRUKL-UHFFFAOYSA-N 395.286 4.087 0 40 GIAB O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccc(Br)cc12 4163244 NFXGNGAPYVIFHA-UHFFFAOYSA-N 386.201 4.134 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccc(F)c1 13956268 BLQQRFYFVOMJSQ-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O)c1ccc(Cl)cc1Cl 65562995 AOOOVFQYRVJXIG-UHFFFAOYSA-N 389.238 4.252 0 40 GIAB CCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc(C(C)(C)C)cc1 4526209 KZAZJRXZRDOETK-HKWRFOASSA-N 381.472 4.327 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(CC)cc2)N3)C1 4554870 XZEYCAKYVCJVLV-KRWDZBQOSA-N 385.489 4.254 0 40 GIAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1ccc(F)cc1 4986568 MJQKVRRTJNKBOJ-UHFFFAOYSA-N 387.414 4.322 0 40 GIAB Cn1c(Cc2nc(-c3cccc(N4CCCC4=O)c3)cs2)nc2ccccc21 7119382 RJHHDJTYKRGYDK-UHFFFAOYSA-N 388.496 4.414 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1c[nH]c2ccccc12 8723661 SHFAIKMVFPNRFC-FQEVSTJZSA-N 376.456 4.349 0 40 GIAB CN(C)C(=O)COc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 8708804 LZZSBRVEAMHBHV-UHFFFAOYSA-N 390.439 4.198 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 7616948 SDHWAVDFWVCEMP-UHFFFAOYSA-N 389.484 4.440 0 40 GIAB Cc1cc(=O)c(C(=O)NC2CCCCCC2)nn1-c1cccc(C(F)(F)F)c1 7920874 AAWRUNQOCSUASZ-UHFFFAOYSA-N 393.409 4.012 0 40 GIAB CCOC(=O)c1c(NC(=O)c2sc(C)nc2C)sc2c1CC[C@H](C)C2 7995430 MLBUFVUICFHIDE-VIFPVBQESA-N 378.519 4.375 0 40 GIAB C[C@H]1CCc2sc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2C1 8014697 FINBTAHZSVIPOJ-LBPRGKRZSA-N 376.909 4.237 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccccc1C 20151502 MWWCHTQRIUWEJV-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 8914926 GKYSHEQWUCXAHJ-UHFFFAOYSA-N 383.517 4.196 0 40 GIAB O=S(=O)(c1ccccc1)N(CCOc1ccccc1Cl)Cc1ccco1 9683102 OFPFTYVKSJMRFD-UHFFFAOYSA-N 391.876 4.203 0 40 GIAB O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCN(Cc2ccsc2)CC1 84475285 FIVLURDBTBRDDV-UHFFFAOYSA-N 399.438 4.039 0 40 GIAB CSc1nccn1-c1cccc(C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c1 95350837 VSWBCCIDNROGBO-CABCVRRESA-N 383.439 4.445 0 40 GIAB Cc1[nH]ncc1CCCN[C@@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C 89544529 YYHRZSGPILKHLO-LPHOPBHVSA-N 378.561 4.199 0 40 GIAB CCCn1cc(CN2CCCN(C(=O)Nc3ccccc3C(C)(C)C)CC2)cn1 89960717 UVQGOTDIJCAKMH-UHFFFAOYSA-N 397.567 4.330 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(F)c4)o3)C2=O)cc1 409020100 LWPJACBSJAEPOH-UNOMPAQXSA-N 376.387 4.487 0 40 GIAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1 408584113 LRMBGZXBPGKIDX-UHFFFAOYSA-N 389.521 4.388 0 40 GIAB Cc1cccc(CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)c1 409319588 IVZLGNPBDOZRAD-WOJGMQOQSA-N 377.421 4.338 0 40 GIAB O=C(Nc1ccccc1)N1CCC[C@]2(CC1)CN(Cc1cccs1)CCO2 306128903 HNZJGVAZABDGQR-NRFANRHFSA-N 385.533 4.037 0 40 GIAB Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 35655259 JHJRBLIUBUGAKX-UHFFFAOYSA-N 399.495 4.174 0 40 GIAB CC(C)NC(=O)OC[C@@H]1CCCCN1C[C@H](O)c1ccc(Cl)c(Cl)c1 1559816428 UEYUQVQYJATCAY-YOEHRIQHSA-N 389.323 4.016 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(N2CCCC2=O)cc1 219204517 UTODKIVOTNPUBT-IBGZPJMESA-N 378.472 4.154 0 40 GIAB O=C(NC1CCCCC1)C1CCN(c2ncnc3c2oc2ccccc23)CC1 33169553 FCUIDHXRXGRXDJ-UHFFFAOYSA-N 378.476 4.041 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)CN(C)Cc2ccc(Cl)cc2)c1 31005947 YYFISBHZSHQVPT-UHFFFAOYSA-N 376.884 4.208 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC(Oc2ccccc2Cl)CC1 152496724 FROVMRGWVRWICO-UHFFFAOYSA-N 388.851 4.202 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Sc1cccc2cccnc12 32604012 PQYYKOOUXCJSRX-GOSISDBHSA-N 393.512 4.370 0 40 GIAB Cc1cccc(N(C)C(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)c1 72331973 SGBIZBRPZLCVMK-UHFFFAOYSA-N 376.485 4.483 0 40 GIAB O=C(CCOc1ccccc1)N1CCC[C@H]1c1n[nH]cc1-c1ccc(F)cc1 72380400 HGAIKLNMGCYRQW-FQEVSTJZSA-N 379.435 4.348 0 40 GIAB CC(C)N(Cc1ccc(C(=O)O)o1)C(=O)c1ccc2nc(Cl)sc2c1 225980365 VHKIYWXLJTZJHP-UHFFFAOYSA-N 378.837 4.292 0 40 GIAB Cc1cc(C(=O)Nc2nnc(COc3ccccc3)s2)c2ccccc2n1 49551066 QGFUSKNGFUCFNM-UHFFFAOYSA-N 376.441 4.226 0 40 GIAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225622363 IKOLOXWHSWSTNX-JOCHJYFZSA-N 390.524 4.002 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1 40287012 OIGFLIVHJPJJHY-OAHLLOKOSA-N 386.860 4.328 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(OC)cc1 224460780 AIZLIZDUJAGPLE-JOCHJYFZSA-N 379.456 4.201 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(C)C 225096197 LRMMVZCXYQXKPS-UHFFFAOYSA-N 381.925 4.301 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 222441906 JYJGQAFGECVVOG-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COc1ccc2nc(C)c(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)cc2c1 45386514 QTCBXIVVJVKSND-ZDUSSCGKSA-N 380.444 4.060 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1 223179793 WEWUHOCMFZMXFE-NRFANRHFSA-N 380.532 4.260 0 40 GIAB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807729 KQBYZCMOFAZYDH-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224874261 QFXADFIDGHXMCC-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB COC(=O)c1cc(NC(=S)NC2(c3ccncc3)CCCC2)ccc1Cl 225861496 KEULMNOWOAUOPB-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223812831 WKGYWUSXJMENBU-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Cl 223981428 SAYRKQLGDDCJRN-UHFFFAOYSA-N 388.876 4.135 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222956305 BXNKEABPDODKJU-HXUWFJFHSA-N 386.923 4.463 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222701121 ALZWFWWFZLKUQQ-HOTGVXAUSA-N 377.440 4.256 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1OCC 225067445 ZABPJIHHTYTDSP-UHFFFAOYSA-N 381.523 4.336 0 40 GIAB CC(C)(C)SCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 225099784 ICHXUMWDIVCAFZ-VKAVYKQESA-N 388.558 4.167 0 40 GIAB COc1ccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1OC 96193813 YAZAMYIQAIWIAI-UHFFFAOYSA-N 378.413 4.283 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 96182938 UJZAFUGZBANRHT-UHFFFAOYSA-N 378.428 4.043 0 40 GIAB COc1ccc(N(C)c2ccc3ccc(C(=O)NCc4ccccn4)cn23)cc1 96146211 KRMOPNUYCXILLU-UHFFFAOYSA-N 386.455 4.041 0 40 GIAB Cc1noc([C@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 257202091 AKKBJMCFYPXUBF-HSZRJFAPSA-N 391.471 4.297 0 40 GIAB COc1c(Br)cccc1CNC(=O)c1cc(-c2ccccc2)on1 585152342 RBPGPYNZOQNVHQ-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB CC(C)COc1ccc(NC(=O)N2CCC[C@H](CN3CCC(C)CC3)C2)cn1 604908872 LZDQJLHSNBVDAK-LJQANCHMSA-N 388.556 4.092 0 40 GIAB O=S(=O)(NCc1ccc(-c2ccoc2)cc1)c1ccc(Br)s1 390831956 WFQURGRRHOSIJM-UHFFFAOYSA-N 398.303 4.249 0 40 GIAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1ccccc1 585265625 POHMRWOPMIFVOA-UHFFFAOYSA-N 387.483 4.225 0 40 GIAB Cc1ccc(CN2CCC3(CC2)OCC[C@H]3CCOCc2ccncc2)s1 585103424 BFWVUTTWHDNUOE-HXUWFJFHSA-N 386.561 4.430 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc(Cl)nc(Cl)c1)CC2 5452275 YRDFVUOSRIHCRA-SNVBAGLBSA-N 381.259 4.165 0 40 GIAB C[C@@H]1[C@@H](NNc2ccccc2)Oc2cc3c(cc2[C@H]1c1ccccc1O)OCO3 5956721 BBXMIJIOSXULBG-SBQFXOPASA-N 390.439 4.224 0 40 GIAB O=C(Cn1ccc2ccc(F)cc21)Nc1cccc(C(=O)N2CCCCC2)c1 12148401 FYDFELVVCMKPIE-UHFFFAOYSA-N 379.435 4.045 0 40 GIAB COc1cccc(CNc2ncc(-c3cc(C)no3)c(-c3ccc(C)nc3)n2)c1 12154383 BJMMOSHBHWHIQQ-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB O=C(O)c1cccc(CSc2nc(COc3ccc(Cl)cc3)n[nH]2)c1 13062076 QWXGHSRUNLBURC-UHFFFAOYSA-N 375.837 4.028 0 40 GIAB O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CNCc1ccccc1 13529290 LKPMNSBIUSAYFC-QFIPXVFZSA-N 389.495 4.032 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 13632405 SMXUOIZBTVRCEY-INIZCTEOSA-N 392.480 4.079 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)c1 15641705 GCIICSQILXELSD-UHFFFAOYSA-N 398.850 4.406 0 40 GIAB CCN(CC)C1CCN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1 19718297 GUTKULXVHRTGQW-UHFFFAOYSA-N 388.515 4.243 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 3234747 OQGXUDYRFVEBLY-UHFFFAOYSA-N 375.803 4.496 0 40 GIAB Cc1ncc(CN2CCC[C@]3(CCC(=O)N3Cc3ccc(F)cc3)CC2)s1 1614940251 JXRJLFYVANQMCG-NRFANRHFSA-N 387.524 4.138 0 40 GIAB COc1ccc(-n2nnnc2[C@@]2(Nc3ccc(C)cc3)CCCC[C@@H]2C)cc1 4543427 PMGGZIBBZPYPJA-HTAPYJJXSA-N 377.492 4.497 0 40 GIAB COc1ccc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1OC 8991868 NNNLOHLFXHWLLU-UHFFFAOYSA-N 389.440 4.085 0 40 GIAB Cc1cc(C)c(NC(=O)CCCn2nc(-c3ccc(F)cc3)ccc2=O)c(C)c1 12440959 QLOMYJVUPRFSIW-UHFFFAOYSA-N 393.462 4.394 0 40 GIAB Cc1ccc(CSc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1 35529133 SKDHDIUQCKPSAY-UHFFFAOYSA-N 384.530 4.362 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)c2ccc(OC(C)C)cc2)c2cccs2)n1 575610102 KEMQLZJHIWTUQT-IBGZPJMESA-N 383.517 4.368 0 40 GIAB O=C(NCc1nccnc1-c1cccs1)Nc1nc(-c2ccccn2)cs1 575620134 KONZWNCSDIAQIA-UHFFFAOYSA-N 394.485 4.045 0 40 GIAB Cc1nn(CCNC(=O)/C=C/c2cc(F)ccc2F)c(C)c1-c1ccsc1 575614799 IIPVPZBGFIVXRQ-ZZXKWVIFSA-N 387.455 4.336 0 40 GIAB O=C(O)COc1cc(NC(=O)c2ccco2)ccc1-c1nc2ccccc2s1 20158331 RGCQUFNLRJQMFK-UHFFFAOYSA-N 394.408 4.272 0 40 GIAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)NCC1CCC(C(=O)O)CC1 20725652 WJHGFAHVPKYJNQ-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB COc1c(C)cnc(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1C 50449241 JYWNHYYKJJPCGP-UHFFFAOYSA-N 398.466 4.247 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1nc(-c2ccc(C)cc2)cs1 11808568 DRCBROHOLRVDDF-UHFFFAOYSA-N 375.453 4.184 0 40 GIAB Cc1nc(C)c(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)s1 32676217 HNTVLQQRPNRMGJ-UHFFFAOYSA-N 386.498 4.440 0 40 GIAB CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ncn(Cc4ccccn4)n3)cc2C1 60308894 XWWVTMXDHXENRB-OAHLLOKOSA-N 395.532 4.186 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 46544057 BDIZVXZUOPRPRF-UHFFFAOYSA-N 383.879 4.182 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 6204846 NZEPKGNHVLSKGA-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB CCCCc1ccc(CC(=O)Nc2cc(NS(C)(=O)=O)ccc2Cl)cc1 32912895 XMVKOIUWOLSLAK-UHFFFAOYSA-N 394.924 4.235 0 40 GIAB CCOc1cc2nc(-c3ccccc3OC(F)F)oc(=O)c2cc1OCC 6649975 JPLRECSAFHEVEE-UHFFFAOYSA-N 377.343 4.254 0 40 GIAB Cc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1C(=O)O 6962317 YAFMIUWDANGETP-FSJBWODESA-N 395.846 4.210 0 40 GIAB C[C@H](NC(=O)CSc1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2 7265196 PDEAJAKPEVXZLR-HIGJEIRPSA-N 387.545 4.271 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)c3ccccc3)c(=O)c12 17480460 DENBLEBXMSZRIK-UHFFFAOYSA-N 389.480 4.096 0 40 GIAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(N2CCCCCC2)cc1 8231378 NSOHOLKIVSLWDT-UHFFFAOYSA-N 375.476 4.208 0 40 GIAB Cc1nonc1N(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 666664 PLGMMFVKFUAUII-UHFFFAOYSA-N 398.271 4.080 0 40 GIAB Cc1cccc2sc(NC(=O)c3ccccc3I)nc12 682410 YHSKBXOQOZKCAL-UHFFFAOYSA-N 394.237 4.462 0 40 GIAB Cc1ccc(OC(=O)COc2ccc(C)c(C)c2)c(-n2nc3ccccc3n2)c1 837290 AQDUGNYLUNBNGP-UHFFFAOYSA-N 387.439 4.330 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 105771509 COAASFIYMMVKKQ-CZUORRHYSA-N 396.299 4.195 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cnccn1 12532300 WBFNQOQGFUSJCV-QINHECLXSA-N 381.476 4.347 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2c1 12529737 QBPYOYFXGLPAGM-UHFFFAOYSA-N 393.415 4.294 0 40 GIAB CCOC(=O)c1s/c(=N\C(=O)c2sc3cc(C)ccc3c2Cl)[nH]c1C 1242950 QYLUARZEHRKXJB-UHFFFAOYSA-N 394.905 4.479 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ncc(Cc2cc(F)cc(F)c2)s1 24839673 JTBJZPUGERMIKK-UHFFFAOYSA-N 377.416 4.188 0 40 GIAB C[C@@H](NCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc2c(c1)OCCO2 24980690 PUEVZJWYZTVUFY-GOSISDBHSA-N 394.515 4.474 0 40 GIAB Cc1ccc2cc(C(=O)NCCNc3ccc(C(F)(F)F)cn3)c(C)nc2c1 25007413 DNZYKROVBURXJY-UHFFFAOYSA-N 388.393 4.107 0 40 GIAB O=S(=O)(c1ccc(N[C@H](c2ccc(Cl)cc2)C2CC2)nc1)N1CCCC1 25572058 WQEGORYDVCXCFP-IBGZPJMESA-N 391.924 4.083 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1 26682939 XEKJAQFGPGQSNB-UHFFFAOYSA-N 393.374 4.032 0 40 GIAB CCCOc1ccc(NC(=O)c2ccnc(-n3ccnc3)c2)cc1OCCC 48222488 IQZACMBURBNQPT-UHFFFAOYSA-N 380.448 4.097 0 40 GIAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(-c2nnco2)c1 27110940 YHBYQAUMGVZNLU-UHFFFAOYSA-N 380.404 4.180 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 57994547 LUCAQNIQFIWJIW-XMSQKQJNSA-N 390.483 4.278 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3cc(C)ccc3C)n2N2CCOCC2)cc1 22761482 FUSJTWXVXBEKBH-FCQUAONHSA-N 379.529 4.342 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3OC)cc2oc1=O 2140760 XNBWCPMIWPWOAS-UHFFFAOYSA-N 396.439 4.185 0 40 GIAB biogenic CNC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCCC2 27995181 VMWFHJRZJXEABY-UHFFFAOYSA-N 386.448 4.433 0 40 GIAB Cc1[nH]c2ccccc2c1CCNC(=O)c1cc2sc(N(C)C)nc2s1 58401709 XBKMIZSETFYIIH-UHFFFAOYSA-N 384.530 4.186 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 2255136 SRTGBHFUBROXEO-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCc2sccc2C1 10924741 SPZADNHBAGISEQ-UHFFFAOYSA-N 375.453 4.392 0 40 GIAB COc1ccc2c(c1)[nH]c1c(N3CCN(c4cccc(Cl)c4)CC3)ncnc12 2445440 CZQAFAGDZSLWEK-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502965 HRXGDPMGRJFSSD-OAQYLSRUSA-N 380.469 4.010 0 40 GIAB COc1ccccc1CNc1nc(-c2ccc(CCCNC(C)=O)cc2)cs1 12805460 WCXNLDRBSFIJIE-UHFFFAOYSA-N 395.528 4.500 0 40 GIAB COc1ccc([C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1F 12852640 KWHSVVMUXLVUCL-VIFPVBQESA-N 378.252 4.181 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)c1 12993047 BGTWVXBISDGOJS-UHFFFAOYSA-N 393.424 4.299 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)cc2)n1 12942457 REVJEVKSLUKCDK-HXUWFJFHSA-N 395.528 4.372 0 40 GIAB Cc1cccc(Cn2ccc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)n2)c1 28239065 LSBSSENWVFCSOB-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB COc1cccc(Cn2nccc2NC(=O)c2ccc3ccccc3c2)c1OC 13011711 LJHNRYBOIHIDCI-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1coc2ccc3ccccc3c12 13140880 JXXYUBAZICAWFV-FQEVSTJZSA-N 387.435 4.029 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 5186425 ZONRYVGNATXGAK-YCIYHOANSA-N 383.422 4.396 0 40 GIAB CC[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc(OC)cc1 20049069 UUCFZTDNQVXURV-QGZVFWFLSA-N 398.322 4.028 0 40 GIAB Cc1ccc2c(COC(=O)CCC(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 6302176 CSABCCCHXWZJTB-UHFFFAOYSA-N 384.815 4.461 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 6553685 RJMGQKKFLXIVMM-LJQANCHMSA-N 386.451 4.466 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1 4678080 OVZKKLBJHAKAFT-UHFFFAOYSA-N 381.520 4.260 0 40 GIAB COc1ccc(OCCSc2nnc3cc(C)c4ccc(OC)cc4n23)cc1 6623570 XSDWUMZWWJNJKU-UHFFFAOYSA-N 395.484 4.379 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccc(OC)c2)sc2c1CC(C)(C)OC2 4785710 NDZXUJJYQOVAAE-UHFFFAOYSA-N 389.473 4.037 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 5610898 HYPFQOAXCIOFNZ-UHFFFAOYSA-N 397.740 4.045 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)CC(C)C)c2ncnn21 4816908 CTMBZWXJWFAMPX-VQTJNVASSA-N 390.487 4.400 0 40 GIAB O=C(CCc1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 6881135 GGKZBCQNEHUJNP-UHFFFAOYSA-N 394.452 4.300 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1 67299231 QNCZMYSCVJBBMZ-FLFQWRMESA-N 378.359 4.033 0 40 GIAB Cn1c(/C=c2\sc3nc4ccccc4n3c2=O)ccc1-c1ccc(Cl)cc1 67300011 XXIFOFBMKYJGLP-UNOMPAQXSA-N 391.883 4.116 0 40 GIAB O=C(COc1ccc(Br)cc1)N(Cc1ccco1)c1ccccn1 15669841 ODJVZWMYTKYUKP-UHFFFAOYSA-N 387.233 4.049 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CSc3cccc[n+]3[O-])n2)cc1C 7507375 FHRMIEYMYAEJJK-UHFFFAOYSA-N 385.514 4.100 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Sc2nc(N)cc(N)n2)c2ccccc2)cc1Cl 7692685 CSJQMRVTUJNKPC-KRWDZBQOSA-N 399.907 4.075 0 40 GIAB O=c1ccc2ccc(OCc3nc(-c4cccc(Br)c4)no3)cc2o1 7767458 GANGJTDTDHDIQE-UHFFFAOYSA-N 399.200 4.185 0 40 GIAB Cc1cccc2sc(NC(=O)CCn3c(=O)oc4cc(Cl)ccc43)nc12 7808218 JBGZZZBURRJSGQ-UHFFFAOYSA-N 387.848 4.195 0 40 GIAB COc1ccc(CN(C)CC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1F 7984455 RCOYXTTWNSBEKX-INIZCTEOSA-N 380.463 4.297 0 40 GIAB COc1ccc([C@H]2CCCCCN2Cc2cc(=O)n3c(C)csc3n2)cc1 8157250 WFMUNHWTCOWRRC-LJQANCHMSA-N 383.517 4.190 0 40 GIAB COc1ccccc1Cc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1 9355817 JOUPIJBFJAPLQX-UHFFFAOYSA-N 391.855 4.111 0 40 GIAB c1ccc(-c2ccc3nnc(C4CCN(Cc5ccsc5)CC4)n3n2)cc1 306124308 BMLDZCKRUTUHRU-UHFFFAOYSA-N 375.501 4.232 0 40 GIAB COc1ccc(COCCCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 95444777 CMSZWVRMMIUQFO-NRFANRHFSA-N 393.487 4.232 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nnc(NC3CC3)s2)c2ccccc2S1 9954730 OJEJQCWCALIFDR-NSHDSACASA-N 392.575 4.122 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c1C 409091029 SHJFASZPOGBBJG-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C)c3)C2=O)cc1 409104268 GYOHFALSOXHLLP-LDADJPATSA-N 396.468 4.069 0 40 GIAB O=C(NCc1cccc(-c2nc(CC(F)(F)F)no2)c1)[C@H]1CC12CCCC2 555068956 MLWMIKBDIMXKJH-CQSZACIVSA-N 379.382 4.038 0 40 GIAB O=C(O)[C@@H](c1cccc(Cl)c1)N1CCC(n2ccc(C(F)(F)F)n2)CC1 565102796 BBESVTFHTOQWEY-OAHLLOKOSA-N 387.789 4.018 0 40 GIAB CCn1ccnc1[C@@H]1CCCCN1C(=O)NCCc1c[nH]c2cc(C)ccc12 562390124 MEOZGQGXVBOOMC-FQEVSTJZSA-N 379.508 4.172 0 40 GIAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(OC)c2)cc1 71115821 OLDSEFSKQRAJRS-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CC(=O)N1CC(F)(c2ccccc2F)C1)C(C)(C)C 1569793310 FYVWUWARQBUHRF-MRXNPFEDSA-N 396.478 4.162 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OC 225810543 CWOOGSILPQOCIX-DBWCEAHUSA-N 377.481 4.184 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1C 224682312 CZNHUGKYDWLNDX-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CCCCOCc1cc(C(=O)NCCc2ccc(OC)cc2)ccc1OCC 224724706 HIOSASDJHKBQCW-UHFFFAOYSA-N 385.504 4.383 0 40 GIAB Cc1ccc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)c(Cl)c1 225210249 TYTBBRMRPRQVBI-UHFFFAOYSA-N 385.964 4.130 0 40 GIAB CCOc1ccc([C@H](C)N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 49581351 HZQZXLBGHNRKRP-GJZGRUSLSA-N 381.476 4.132 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCCOc1cccc(Cl)c1 40113641 SCCKVPBSSQAKSL-UHFFFAOYSA-N 378.906 4.263 0 40 GIAB FC(F)(F)c1ccc(NC(=S)NCc2nc(-c3ccccc3)no2)cc1 225813463 JVDNXZHSVBQGBS-UHFFFAOYSA-N 378.379 4.242 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 225728588 XPSROZWLYVBHJZ-MRXNPFEDSA-N 378.472 4.098 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2cccc3ccccc23)c(C)c1 225710949 UGWODKVMZPFOJB-UHFFFAOYSA-N 383.513 4.376 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 222803661 ZUUOSTODZIFVEP-MOPGFXCFSA-N 393.468 4.032 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3cc(C)cc(C)c3)n2)cc1 225829737 FLWHRUIUVXQUEQ-UHFFFAOYSA-N 382.489 4.239 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225712468 FNLVQFQDJSYYCA-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1ccc(O)cc1 95477283 OCWMKGPXXYPHPC-LJQANCHMSA-N 382.891 4.380 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccsc3)C2)cc1OC 95116101 ZICUMLJFJWKSKM-INIZCTEOSA-N 382.441 4.350 0 40 GIAB CN(C)C(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CC2)CC1 257223072 DVUAVMHORARIEO-UHFFFAOYSA-N 396.556 4.065 0 40 GIAB O=C(c1ccccc1Cl)N1CCC[C@@H]2[C@H]1CCCCN2CC1CCOCC1 257302692 SDWVYEFJUBDUHH-NHCUHLMSSA-N 390.955 4.226 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257203898 ASDCOHPYUGKRDT-QGZVFWFLSA-N 381.863 4.334 0 40 GIAB O=C1CCCCc2ccc(NC(=O)N3CCO[C@]4(CCc5ccccc54)C3)cc21 643268607 POWUNRWKQYKBBA-XMMPIXPASA-N 390.483 4.302 0 40 GIAB CC(=O)Nc1cc(C(=O)Oc2ccccc2OCc2cscn2)ccc1F 97164815 INOHOAOPWSYTOY-UHFFFAOYSA-N 386.404 4.039 0 40 GIAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 5705211 BXZZXHUEFBWOJE-JFRXWTBNSA-N 390.464 4.425 0 40 GIAB COc1cc(C)c(NCc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1C(C)C 13561337 PBRXFHPVRKLEKR-UHFFFAOYSA-N 394.471 4.352 0 40 GIAB CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1OC(=O)c1ccc(Cl)cc1 13611055 GOMPOEPCBKVZQN-UHFFFAOYSA-N 380.835 4.492 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)N1CCCCCC1 14002860 ICKDKGBNHCTVOU-UHFFFAOYSA-N 386.879 4.374 0 40 GIAB O=C(NCc1ccccc1Cl)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 15936018 SQWNERIUIDWTCG-HNNXBMFYSA-N 389.858 4.039 0 40 GIAB COc1cc(C)ccc1CN1CCCC[C@H]1c1cc(O)nc(-c2ccncc2)n1 19134042 DPQSMUWHDBKORN-FQEVSTJZSA-N 390.487 4.288 0 40 GIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCCN1C(=O)C1CCCC1 19239680 YZWGVYAHMAKROH-HXUWFJFHSA-N 393.535 4.157 0 40 GIAB COc1cccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3cnn(C)c3C)c2)c1 19690647 SILRPUCYKAJHAF-JOCHJYFZSA-N 390.487 4.085 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3cn(C)nc3-c3ccccc3)cs2)c1 19696748 VJPGGGSFQTUBHS-UHFFFAOYSA-N 390.468 4.472 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)o1)C(=O)N[C@H]1CCCc2ccccc21 3405765 LFUPVPANIFSGRA-KDOFPFPSSA-N 379.485 4.411 0 40 GIAB COC(=O)c1oc2ccc(OC)cc2c1NC(=O)c1ccc(C(F)(F)F)cc1 4578057 YOMNSIAZKZOLAD-UHFFFAOYSA-N 393.317 4.499 0 40 GIAB Cc1nc2c(SCC(=O)N3CCCCC3)nnc(-c3ccccc3)c2s1 12232774 ASMLFQIAOPRQKG-UHFFFAOYSA-N 384.530 4.166 0 40 GIAB CCc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)cc1 16841601 GUVYBZURNUDLFU-UHFFFAOYSA-N 377.469 4.121 0 40 GIAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(CC1=CC[C@H](F)C=C1)Cc1ccco1 27989462 RPTBFOOQXOEHFD-OAHLLOKOSA-N 397.377 4.392 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 2711563 RKTJDXVKVPUHKP-UHFFFAOYSA-N 398.912 4.081 0 40 GIAB Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(Cl)cc1 38486901 YXCALGSQNAPOFE-UHFFFAOYSA-N 397.847 4.022 0 40 GIAB COc1ccc(-c2nc(N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 7003805 ZIBPFPDJVNOBOW-UHFFFAOYSA-N 395.528 4.246 0 40 GIAB CCC(=O)N1CCCC[C@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 40150829 HOQPQTPNLWHVMN-IBGZPJMESA-N 394.475 4.060 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 40104619 JDAHUKIDZJQGKP-UHFFFAOYSA-N 376.464 4.119 0 40 GIAB Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3-c1cccc(Cl)c1)C(=O)N2 20719733 QQWVZMPQARSZCF-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccncc1 907603 RLRWUMDEVXFXLO-UHFFFAOYSA-N 387.896 4.053 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cccnc1 1361239 KHYCSGNYDPXRTR-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2)cc1 1438902 IRAVPTZXTIXEMW-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@H]1C(=O)OCC(F)(F)C(F)F 1446289 PCVZXIILIGIBNH-QWHCGFSZSA-N 393.764 4.305 0 40 GIAB CCCCOC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1 1912047 XQPPRFNGENZGPW-UHFFFAOYSA-N 382.412 4.191 0 40 GIAB biogenic COc1ccc(-c2cc(=O)oc3cc(C)cc(OCC(=O)OC(C)C)c23)cc1 2232973 YXNQWGOSEWBAMP-UHFFFAOYSA-N 382.412 4.107 0 40 GIAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C(C)C)cc1 2633946 RGXGWIJALBACLT-UHFFFAOYSA-N 388.489 4.242 0 40 GIAB CCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 2706299 HALWQCJRDUWWJD-UHFFFAOYSA-N 387.534 4.087 0 40 GIAB Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1 3542446 IWEAGWUTNAFDSV-UHFFFAOYSA-N 388.290 4.220 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)c1cccc2ccccc12 4106313 XDWYSNRNFIJKKA-MUUNZHRXSA-N 387.464 4.040 0 40 GIAB Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(C)c4)nn23)cc1 4164669 AMBDMWAUIIILIF-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB CC(C)C(=O)Oc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1 4339960 CNVYUABUWCRREY-UHFFFAOYSA-N 376.364 4.128 0 40 GIAB biogenic COc1cccc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1 4966404 NXVCFCCPJFPJEK-UHFFFAOYSA-N 381.501 4.123 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc12 5240041 UOSYUKCOTKSJSS-UHFFFAOYSA-N 389.883 4.360 0 40 GIAB O=C(Nc1ccc(F)cc1F)C1CCC(Cn2cnc3ccccc3c2=O)CC1 5270031 SVNGVOJIOYCPAW-UHFFFAOYSA-N 397.425 4.120 0 40 GIAB O=c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(Br)cn12 5338062 LGEVZNKGPYTELZ-UHFFFAOYSA-N 384.155 4.219 0 40 GIAB COc1ccccc1C1=NO[C@@H](Cn2c(C(F)(F)F)nc3ccccc32)C1 5339875 VDRUSFVZFDFBHW-GFCCVEGCSA-N 375.350 4.257 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc12 6330607 ZJYTWNRPUKYUGU-UHFFFAOYSA-N 393.512 4.111 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1c2ccccc2Oc2ccccc21 6335634 MDGZKGWAXOLVSQ-IBGZPJMESA-N 388.467 4.471 0 40 GIAB Fc1ccc(N2CCN(C(=S)c3ccc(Br)cc3)CC2)cc1 6422985 REAJBXPQEKLBKQ-UHFFFAOYSA-N 379.298 4.086 0 40 GIAB COc1ccc(C(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)cc1OC 6582678 XOARVBKKBHUKJH-GFCCVEGCSA-N 390.892 4.495 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2F)cc1 7338141 QYCDGVAARZTHHX-MRXNPFEDSA-N 395.434 4.034 0 40 GIAB CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)cc1 7496923 BLIUXYNYFFANHZ-UHFFFAOYSA-N 393.531 4.340 0 40 GIAB COc1ccc([C@H](CNC(=S)Nc2cc(C)cc(C)c2)N2CCCC2)cc1 7583786 YVVUUONKQWUEBY-NRFANRHFSA-N 383.561 4.436 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3[nH]c(C)c(C(=O)OC)c3C)cs2)cc1 7845784 ZRWXEOXQOVDTFK-UHFFFAOYSA-N 397.500 4.285 0 40 GIAB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OC 7893694 SXOSETIHCBLKBO-GIJQJNRQSA-N 394.771 4.010 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)Cc1ccc(Br)cc1 7945815 XAVTYQCUBSDGCD-UHFFFAOYSA-N 389.337 4.150 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NC[C@@H]3CCCO3)cc12 8132183 YATWOMUWGDQYLH-HNNXBMFYSA-N 389.908 4.017 0 40 GIAB O[C@H]1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1 8149481 BZRUOXNXYLCSGN-KRWDZBQOSA-N 388.496 4.381 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1N1CCCC1 8844628 XQPPCOSGYBNKSP-UHFFFAOYSA-N 394.905 4.490 0 40 GIAB COc1ccc2cc(CN(C)[C@@H](C)C(=O)NCc3ccc(F)cc3)ccc2c1 10131009 WWSFZYNFNQHASU-INIZCTEOSA-N 380.463 4.124 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc12 11613994 QXBDGKFPZRCAJV-UHFFFAOYSA-N 385.441 4.128 0 40 GIAB Cc1ccnc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c1 12635088 ULHZCBVWZJLHNW-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB COc1cc(C(=O)N2CCCc3ccccc32)cc(OC)c1Br 12776256 JFLBDLKODUKIHM-UHFFFAOYSA-N 376.250 4.059 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)NCc1ccnc(N2CCCC2)c1 12819515 NLBQSMSAUIIJTA-CSKARUKUSA-N 391.446 4.411 0 40 GIAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C=C12 12866939 JUVOJPIKDRDACF-SSEXOZHUSA-N 397.559 4.355 0 40 GIAB biogenic Cc1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)c(C)c1 12886421 RUGUBCGHAVHMCO-IYBDPMFKSA-N 387.549 4.255 0 40 GIAB COc1cccc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)no2)c1 12981080 FJVJQEBZLSKRCA-UHFFFAOYSA-N 389.864 4.271 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccccc1OCC(F)(F)F 12996712 IPOBVPPRCSIHNL-CQSZACIVSA-N 392.377 4.157 0 40 GIAB CCOc1ccc(OCC)c2nc3c(cc12)CN(Cc1ccccc1)CCO3 13563740 PKLGRWWVIRRTFE-UHFFFAOYSA-N 378.472 4.427 0 40 GIAB CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 13679335 PUJOQLGKKBMQQC-UHFFFAOYSA-N 386.498 4.364 0 40 GIAB CC(=O)c1c[nH]c(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 14505147 LFSSZNBFWSYGSQ-UHFFFAOYSA-N 398.466 4.059 0 40 GIAB COc1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)ccc1OC(C)C 15140017 HYRAYVHJZQYFQR-UHFFFAOYSA-N 382.504 4.008 0 40 GIAB O=C(Oc1ccc(-c2nc3ccccc3s2)cc1)c1n[nH]c(=O)c2ccccc12 15574239 SPQURERHFRGGMY-UHFFFAOYSA-N 399.431 4.419 0 40 GIAB COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1OC 15934634 KONIGWRNJHHCIQ-UHFFFAOYSA-N 382.416 4.140 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(-n3cnnc3)cc2)cc1 19659324 FRSZCKZBPXCQHO-OAQYLSRUSA-N 376.460 4.033 0 40 GIAB COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21 20605240 FMTSXTRSHLGWNH-UHFFFAOYSA-N 377.416 4.095 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccc(C)cc1 22074776 AZCMGAFENCOUPW-QFIPXVFZSA-N 377.484 4.406 0 40 GIAB Cn1nnnc1NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 22112030 OXFKKLPMXAAXDI-UHFFFAOYSA-N 379.851 4.208 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)C3CCCCC3)c2)cc1 26955644 LRSRPRKXXUCBCN-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB Cc1cccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)c1 27789147 NIVRGINHFFEGRH-UHFFFAOYSA-N 379.504 4.036 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)NC[C@H](O)c1ccc(F)c(F)c1 31301452 GCSGYYIDJPSGIZ-IBGZPJMESA-N 381.378 4.257 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)cc1F 32736353 WCIFVRKCWZUOBV-QGZVFWFLSA-N 376.497 4.099 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)c3c[nH]c4ccccc34)n2n1 32871539 IYCNNHLCEYXXSM-LBPRGKRZSA-N 387.468 4.431 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)n2)cc1 32907743 RHYIAFLLEJZLHI-GJZGRUSLSA-N 381.398 4.215 0 40 GIAB COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Cc2ccccc2)c1 32909991 YSACNVIKGUQDJI-QGZVFWFLSA-N 389.451 4.470 0 40 GIAB COc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccco4)n3)c2)cc1 33327428 SZXMFEGJEYELIR-UHFFFAOYSA-N 391.383 4.023 0 40 GIAB O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1CNc1ccccn1 33612295 ICJKHJHLWHIDIG-QPEQYQDCSA-N 380.256 4.494 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCCOc1ccccc1 39481703 DISPODDTQAIPEG-JOCHJYFZSA-N 389.451 4.170 0 40 GIAB O=C(NCC1(c2ccccc2)CCCCC1)c1cccc(CN2CCCC2=O)c1 40082664 GOLMLNICQITYPJ-UHFFFAOYSA-N 390.527 4.441 0 40 GIAB CCN(CC)[C@@H](CNC(=O)Nc1ccc2c(c1)OCCCO2)c1ccsc1 40103834 RYMYSDDLZZAADV-KRWDZBQOSA-N 389.521 4.114 0 40 GIAB COc1cccc(C(=O)NCc2ccc(CN3C[C@@H](C)C[C@H](C)C3)cc2)c1OC 40121396 ZFXIYRVOKXWVAI-ROUUACIJSA-N 396.531 4.112 0 40 GIAB O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1CCN(c2ncccn2)CC1 40134036 RUBVXJVGKQFWDS-UHFFFAOYSA-N 399.907 4.109 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(Cl)c2[nH]1)Nc1ccccc1F 41108679 QBWZNSKQPPNKBV-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB Cc1ccc(NC(=O)COc2cc(C)nc(N3CCC[C@@H](C)C3)n2)c(Cl)c1 44168815 QTXLEHNOBWJIRB-CQSZACIVSA-N 388.899 4.001 0 40 GIAB c1ccc(CCCc2cn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1 45221633 NSRAKFNDUCKZQA-UHFFFAOYSA-N 393.468 4.274 0 40 GIAB Cc1ccc(OCCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1C 48286380 WJXHNERCMCQSAL-UHFFFAOYSA-N 377.488 4.191 0 40 GIAB CC(=O)Nc1ccc(F)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 52959178 YZCCBYRUNBKJLQ-UHFFFAOYSA-N 397.475 4.414 0 40 GIAB Cc1ccc(-n2c(SCc3nccn3C)nnc2-c2ccccc2F)cc1 58016754 GSDYCAFGXQHIAM-UHFFFAOYSA-N 379.464 4.408 0 40 GIAB CN(Cc1ccccc1NC(=O)c1cccc(N(C)C)c1)C(=O)OC(C)(C)C 58158139 COZROPALCZYQQL-UHFFFAOYSA-N 383.492 4.372 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 59132882 QQZDFKBOZCYFSF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC(C)(C)c1ccc(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 59498031 SRFYPJRGZHUZAP-UHFFFAOYSA-N 378.394 4.258 0 40 GIAB NC(=O)[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1 64333803 AAAPNOSWWDCMKF-RDELFYGPSA-N 392.455 4.011 0 40 GIAB NC(=O)c1csc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)n1 72288281 MSXMKSZVEQUYLJ-UHFFFAOYSA-N 391.374 4.180 0 40 GIAB O=C(NCc1ccc(Br)cc1)c1cn[nH]c1-c1cccc(Cl)c1 72328858 GXCXEYBGSHPCBG-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB O=C(c1ccc(F)cc1Cl)c1ccccc1CN1CCC2(CC1)OCCO2 85651598 DMNWIIKKZPUCKP-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB Cc1n[nH]c(C)c1[C@H](C)CC(=O)NCc1ccccc1CN(C)Cc1ccco1 95441984 RUIGTJXJECRYOH-MRXNPFEDSA-N 394.519 4.062 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482322 JSIBZUYOVMXCDF-ZDUSSCGKSA-N 385.851 4.036 0 40 GIAB Cc1occc1C(=O)NCC(=O)Nc1ccc(N[C@H](C)c2ccccc2)cc1 95955621 KFNBCPXXOPXEQV-OAHLLOKOSA-N 377.444 4.130 0 40 GIAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 100133347 CSWWIDWEBMRUSS-AWEZNQCLSA-N 389.842 4.280 0 40 GIAB COc1ccc2oc(C(=O)N[C@H](c3ccccn3)[C@H]3CC[C@H](CN)CC3)cc2c1 100750255 CTPLEIBUVGDGCS-DMPWYTOCSA-N 393.487 4.073 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(O)C(C)=O)C1 118935744 TVQDBRRFOFGWDS-LLQANNADSA-N 376.537 4.281 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc([C@@H](O)c2ccccc2)s1 207970142 JEVXUDREWNPVSF-FQEVSTJZSA-N 387.888 4.178 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)NCCSCc1ccccc1Cl 222648598 YBLXJIITRWBWKX-UHFFFAOYSA-N 377.893 4.051 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224267751 NSAPXPHREXACSO-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 224690993 GILTVILCWANLOK-SRHFCSSBSA-N 380.513 4.132 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1ccc3c(c1)CCCC3)CC(C)(C)O2 225383474 DJMHESRMWVNGGA-OAQYLSRUSA-N 395.499 4.371 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225515158 HLWCHIYULHVNDM-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(C)C)ccc21 225690558 YAWSFWQIPBYSIC-UHFFFAOYSA-N 376.503 4.007 0 40 GIAB C[C@@H](COc1ccccc1)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225784293 PEOPJHMSTDQTJC-KRWDZBQOSA-N 397.544 4.067 0 40 GIAB O=C(O)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)o1 226353323 GQWAHZYYBAATDF-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)C1(c2ccc(F)cc2)CC1 253399542 JQVKVDHRNNAKJR-HXUWFJFHSA-N 387.501 4.033 0 40 GIAB O=C(c1ccccn1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257335593 YKYSHDUDLYTLAP-INIZCTEOSA-N 381.863 4.334 0 40 GIAB Cc1ccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)cc1C 408623172 DQVFBCNEHVPXNS-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1C 408673471 SIRNFNFTWMFNDT-IPHXSNPTSA-N 388.467 4.257 0 40 GIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)NCc2ccc(C(C)C)cc2)CC1=O 408707138 HCYQMKBWVFIWTH-SFHVURJKSA-N 384.907 4.441 0 40 GIAB COc1ccc(CCCC(=O)N[C@@H]2NC(c3ccccc3)=C(C)S2)cc1C 408915915 RTZQRIDFONJEPS-JOCHJYFZSA-N 382.529 4.451 0 40 GIAB Cc1cc(-c2ccc(/C=C3/C(=O)N(C)C(=S)N3C)o2)ccc1Br 409126105 ATQCPINGSHPOOW-ZROIWOOFSA-N 391.290 4.047 0 40 GIAB Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12 504733331 WVRVOKSSZJLKRL-UHFFFAOYSA-N 379.807 4.359 0 40 GIAB COc1ccc(Cl)c(CN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)c1 572787287 INBTZEUECGMFIJ-SFHVURJKSA-N 391.899 4.353 0 40 GIAB Cc1nc2ccccc2n1[C@H]1CCN(C(=O)c2ccccc2Br)C1 575616878 KUBGSRNGVZORBN-AWEZNQCLSA-N 384.277 4.194 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)CCCC2)c1cccc(-n2cccn2)c1 575621101 VIFAEEAZPMFYKW-UHFFFAOYSA-N 383.455 4.324 0 40 GIAB Cc1c(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)oc2ccc(F)cc12 585272299 KDRNMVGYWUGXOY-HMXCVIKNSA-N 397.446 4.313 0 40 GIAB CC[C@](NC(=O)c1ccc(C(F)F)cc1)(C(=O)OC)c1ccc(Cl)cc1 587997741 BGFABMSVJANWFP-LJQANCHMSA-N 381.806 4.486 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@@]2(C)Cc2ccc(OC(F)(F)F)cc2)c(C)n1 618237588 FBUMSDXPMPDPSG-IBGZPJMESA-N 393.409 4.229 0 40 GIAB CCO[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)c(C)s1)C(C)C 626857456 JLEVNYISQLBIPT-GOSISDBHSA-N 387.505 4.003 0 40 GIAB CC(C)(O)[C@H](Oc1ccccc1)C(=O)N[C@H]1CCSc2ccc(Cl)cc21 665628646 PVQNXIDIIURROM-FUHWJXTLSA-N 391.920 4.212 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)NCc1cccc(Oc2ccccc2F)c1 1130716399 IYDWLMCWISULKU-UHFFFAOYSA-N 393.340 4.150 0 40 GIAB C[C@@H](NC(=O)N[C@@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)CCCC2 1679921592 PQDZCJMKHJXTCM-YJYMSZOUSA-N 386.442 4.208 0 40 GIAB Cc1nc(N2CCC(COc3ccncc3Cl)CC2)cc(C(F)(F)F)n1 1889111356 VXVSZNAVFUOMAX-UHFFFAOYSA-N 386.805 4.148 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@]12CN(Cc1ccccc1Cl)CCO2 2037984202 UCFAZHYXTCEMTN-QFIPXVFZSA-N 384.907 4.128 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 869071 OCRXKGNNHSRIBG-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB COc1ccccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1325634 YHGIMLPOHVFCLL-UHFFFAOYSA-N 395.450 4.233 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 2406307 IMHHKYSKNFNIMB-UHFFFAOYSA-N 399.402 4.499 0 40 GIAB COc1cccc(CN(C)C(=O)COc2ccc(OCc3ccccc3)cc2)c1 2649638 FYCMHNNJGLMBAY-UHFFFAOYSA-N 391.467 4.312 0 40 GIAB CCOc1ccc(Cc2nc3c4c(C)c(C)sc4ncn3n2)cc1OCC 2790981 VCHWHLUWPMMFQM-UHFFFAOYSA-N 382.489 4.344 0 40 GIAB Cc1cc2ccccn2c1C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 3210373 CIOHVTAKMQEICX-UHFFFAOYSA-N 390.464 4.280 0 40 GIAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl 3413211 GXWKPMCTHMECSD-QMMMGPOBSA-N 396.255 4.182 0 40 GIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)NCc1ccco1 3447148 ZEYDSUBXOQGKIB-UHFFFAOYSA-N 381.482 4.360 0 40 GIAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CC1 3463524 JJUWODNKSZCNJP-UHFFFAOYSA-N 396.446 4.490 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(Cl)c2Cl)N1 3678975 OUVIPANXKDIJQW-NVXWUHKLSA-N 375.255 4.251 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)N1[C@H](C)CCC[C@H]1C)OCCO3 4170933 GUXXHKDTEQIVJF-HUUCEWRRSA-N 386.517 4.196 0 40 GIAB CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OCC)oc2ccccc12 4341997 IRVSDNYVWKCWNR-UHFFFAOYSA-N 382.416 4.059 0 40 GIAB O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(C(F)(F)F)cc1 4357763 AIIRUWMUSKRIIY-UHFFFAOYSA-N 379.363 4.486 0 40 GIAB Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)s1 4392262 SONZQZOIEGBYHW-UHFFFAOYSA-N 392.456 4.226 0 40 GIAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(C)=O)n2)cc1 4703241 VSXPEFZAKZMHDO-UHFFFAOYSA-N 377.492 4.287 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4816599 KUOADCQGHDAPKE-PMACEKPBSA-N 376.435 4.203 0 40 GIAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1ccc(C)cc1)CCCC2 4847595 STMKFMYDAOMJEJ-UHFFFAOYSA-N 384.545 4.447 0 40 GIAB Cc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc1 4854550 YLFKNHWTDGCPHC-NRFANRHFSA-N 375.428 4.162 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)n3ccccc3nc2s1 4882649 KETLUQBLMKVBJV-UHFFFAOYSA-N 389.358 4.180 0 40 GIAB Cc1ccc2nc(-c3ccc(SCC(=O)NC4CCCCC4)nc3)[nH]c2c1 4903403 QHAIBOWVAMJJOY-UHFFFAOYSA-N 380.517 4.474 0 40 GIAB COc1ccccc1N1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1 5611846 AFGSSRHEXLDLMH-UHFFFAOYSA-N 390.936 4.180 0 40 GIAB C[C@H]1S[C@@]2(C(=O)Nc3ccc(Cl)cc32)N(c2ccc(Cl)cc2)C1=O 5760076 LFRJZJZRKNOYKS-XLFHBGCDSA-N 379.268 4.267 0 40 GIAB C[C@@H]1CCCCN1C(=O)Cn1cc(C(=O)COc2ccccc2)c2ccccc21 6043792 DGGUKAZLCHCVLT-GOSISDBHSA-N 390.483 4.304 0 40 GIAB CC(C)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c(O)c(C(C)C)c1 7204847 CLUHHJZYKXXPKL-UHFFFAOYSA-N 390.867 4.483 0 40 GIAB CCNc1nnc(SCc2csc(-c3cccc(OC)c3OC)n2)s1 7248063 HXAWZCDSXNNYCE-UHFFFAOYSA-N 394.547 4.403 0 40 GIAB COc1cc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)ccc1O 7699924 BKMWZIUUZAEOTB-XYOKQWHBSA-N 388.345 4.074 0 40 GIAB O=C(CCSc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1 7754653 BQOZSJKJMUVSTP-UHFFFAOYSA-N 383.542 4.127 0 40 GIAB C[C@H](NC(=O)CSc1nnc(NC2CC2)s1)c1ccc2ccccc2c1 8076492 DJYUTLSRGUKDFB-LBPRGKRZSA-N 384.530 4.235 0 40 GIAB C[C@H](NCCS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1 8247467 XPGOGJVZJDRDFC-JTQLQIEISA-N 394.270 4.396 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 8494994 YHMCHSJOFSBCAA-FMIVXFBMSA-N 392.543 4.221 0 40 GIAB COCCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccc(Cl)cc1 8744339 VAFWGZOBYGEYPF-IBGZPJMESA-N 397.862 4.146 0 40 GIAB O=C(CCn1c(=O)sc2ccccc21)Nc1nc(-c2ccccc2)cs1 9169634 YCZLBDJKJCHJAA-UHFFFAOYSA-N 381.482 4.215 0 40 GIAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)c3ccco3)ccc21 9421763 NPNCOVHHAZTKQN-UHFFFAOYSA-N 393.472 4.292 0 40 GIAB O=C(Nc1ccccc1C(=O)NCCCn1cnc2ccccc21)c1ccccc1 9639870 SHPYJOVAVNANMS-UHFFFAOYSA-N 398.466 4.109 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cccc3cccnc23)C1=O 10536738 LAJSCZRDUDWPKM-XMMPIXPASA-N 381.435 4.355 0 40 GIAB C[C@H](CC(=O)N1[C@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 12181196 HLUZQYMCHWQOSW-XIHRNRATSA-N 392.478 4.459 0 40 GIAB COc1ccc(C2=NN(C(=O)C(C)(C)C)[C@@H](c3ccc4nccnc4c3)C2)cc1 12390205 QSIPVYYQXWRGPF-OAQYLSRUSA-N 388.471 4.362 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc2)n1 12578924 WVGYIQDFXPKWGI-NRFANRHFSA-N 385.471 4.343 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cc2c(C)cc(C)cc2[nH]1)N1CCCC1 12743001 HHZFZJAQJUEJTD-JOCHJYFZSA-N 391.515 4.360 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1N1CCCC1=O 12812367 RLHHUWPOPPNTOH-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(Cc2coc(-c3ccccc3)n2)C1=O 12914897 GINCCPUYFAIHQO-QHCPKHFHSA-N 389.455 4.335 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)cc(-c2nc3ccccc3o2)c1O 13551364 QROBFQPGHRHIFA-UHFFFAOYSA-N 388.379 4.490 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1cccc2ccccc12 15741472 TYOBEBLOGMPYQG-CYBMUJFWSA-N 387.888 4.388 0 40 GIAB COc1ccc(OCCN(C)CC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 16046977 SHUOSFORKLXSDK-GOSISDBHSA-N 392.499 4.036 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1sc(-c2cccs2)nc1C 17831109 WOSCXZVYPFPAQR-UHFFFAOYSA-N 377.443 4.307 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2onc(C)c2C)cc1 19209630 SXGVJSSJUBYWPQ-IBGZPJMESA-N 378.476 4.286 0 40 GIAB Cc1nc2ccccc2n1C[C@@H](C)C(=O)N[C@H](C)c1nc2ccccc2s1 19286729 KUDGKZGCUXQTDI-ZIAGYGMSSA-N 378.501 4.468 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccccc2-c2cccc(C)c2)(C(=O)NCC)C1 19501052 PNJMUVMNWLISMO-VWLOTQADSA-N 392.543 4.359 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3cccc(Cn4ccnc4C)c3)on2)c1 19718579 OTNBDRACIJFCHQ-UHFFFAOYSA-N 388.427 4.156 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)c1 20495198 LTZHNJBVZJYODX-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB Cc1ccc(-c2nnc(SCc3cc(=O)c4cccc(F)c4[nH]3)n2C)cc1 21099119 AUMDQWJNKMKRQV-UHFFFAOYSA-N 380.448 4.063 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 21704147 LZRSOPZYHCQYMW-INIZCTEOSA-N 388.261 4.198 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)s1 23119162 NFCWRFVAIMBZQE-UHFFFAOYSA-N 384.509 4.192 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(C)(C)C)cc1 23538853 ROLWNGHGHOHAOQ-MFMIUCCHSA-N 395.455 4.296 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)N1CCC(c2nc3ccccc3s2)CC1 23828788 RSRUCDQHADDXMP-OAHLLOKOSA-N 397.548 4.280 0 40 GIAB CCOC(=O)N1CCC[C@@H](C(=O)N(CC)c2nc3cc(Cl)ccc3s2)C1 24748581 NAAAGSWHPPLGIL-GFCCVEGCSA-N 395.912 4.171 0 40 GIAB CC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1 26919673 VPGLUJAULYAWTC-UHFFFAOYSA-N 389.377 4.388 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ccc(Br)cc1 28291990 ORGPMHDPFMSEEA-LJQANCHMSA-N 387.321 4.406 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1-c1ccncc1 32579410 MUIWRAOCFKESAO-OAHLLOKOSA-N 381.505 4.115 0 40 GIAB CC(C)CCn1c(SCc2nnsc2Cl)nc2ccccc2c1=O 32776103 CYYQOKSMPYQFAR-UHFFFAOYSA-N 380.926 4.240 0 40 GIAB CCOc1ccc2nc(C(=O)OC)cc(Nc3cc(OC)cc(OC)c3)c2c1 38487344 AULHKEBDDYOWSO-UHFFFAOYSA-N 382.416 4.181 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccccc2CN2CCCC[C@@H]2C)oc1C 40107137 NQCLJMUVEAGCBS-KRWDZBQOSA-N 396.531 4.414 0 40 GIAB COc1ccc2ccc(OC(=O)CCc3nc(Cc4ccccc4)no3)cc2c1 40131192 FURIPLFVJDDKPH-UHFFFAOYSA-N 388.423 4.360 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1 40146157 MGOCEPHUTSQQDD-DJJJIMSYSA-N 397.475 4.106 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2Cc2csc(-c3ccc(C)o3)n2)cc1 40154106 LDQPWUSMKVXUBA-SFHVURJKSA-N 397.500 4.323 0 40 GIAB Cc1ccc(Sc2oc(-c3ccccc3)nc2C(=O)N2CCOCC2)cc1 41154820 LXWHTEAIEKZKJS-UHFFFAOYSA-N 380.469 4.274 0 40 GIAB COc1ccc(N[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)cn1 44790910 KHMSFWLEEATMFA-NRFANRHFSA-N 377.444 4.199 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2 45977412 DJKOADPGKNWBIT-NSHDSACASA-N 381.457 4.087 0 40 GIAB O=C(Nc1ccc2oc(=O)ccc2c1)c1csc(NCc2ccccc2)n1 49550968 ZNIJSFRAVMCJCD-UHFFFAOYSA-N 377.425 4.114 0 40 GIAB COc1ccc(CNC(=O)Nc2ccc(Sc3ncccn3)cc2C)cc1 58324912 IFHJZSICJPZFDS-UHFFFAOYSA-N 380.473 4.267 0 40 GIAB Cc1cc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c(C)n1-c1ccccc1 61460884 YZGAYKRGYUYJRM-UHFFFAOYSA-N 384.439 4.097 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)cc1O 79486840 AWPBCMYPMQNQFY-GOSISDBHSA-N 385.420 4.150 0 40 GIAB COc1cc(C(=O)Nc2cc(Cl)c(Cl)cn2)cc(OC)c1OC(F)F 97010715 QWFAMSDENKUPCV-UHFFFAOYSA-N 393.173 4.259 0 40 GIAB COc1cccc(-c2nc(COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)cs2)c1 103137810 DLDONGHYRIYIGR-KBPBESRZSA-N 385.485 4.257 0 40 GIAB O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215263730 RQGOFQOXZKTQGX-FZSIALSZSA-N 389.816 4.011 0 40 GIAB Cc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 219682728 KXFZURNKTWFQLO-OAHLLOKOSA-N 376.294 4.274 0 40 GIAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CCc3ccccc3F)n2)cc1 222645286 FTKYORCWMNTTKF-UHFFFAOYSA-N 381.451 4.422 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)COc2cccc3c2CCCC3)cc1 223312829 UBSSDWHBUPJUGS-UHFFFAOYSA-N 381.516 4.480 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1 223791547 AQZMXSNNUBRCMG-SFHVURJKSA-N 396.506 4.153 0 40 GIAB Cc1cc(C(=O)N2CCCCC2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224001831 GFMDLLJSKQOLKF-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 224075266 RZWMHPFCUBQSHX-QFIPXVFZSA-N 398.522 4.134 0 40 GIAB Cc1cccc(CN2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)c1 224390590 QPHIQVIEPLBMBI-UHFFFAOYSA-N 390.578 4.198 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1Cl 224817844 PNXZFKLOAFMTTO-UHFFFAOYSA-N 387.863 4.204 0 40 GIAB Cc1ccc(NC(=S)NCCSCc2ccccc2)cc1N1CCCC1=O 225291472 KNSFKCHSOMDRJG-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NCC1(c2ccccc2)CCOCC1 225444419 LURCNCGBOAVGPC-IBGZPJMESA-N 389.495 4.472 0 40 GIAB COc1ccc([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225466541 LOIYIZQQBXFDNF-HNNXBMFYSA-N 383.517 4.178 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)ccc1F 225603440 UWOWOYBSUNADBH-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 225702513 MLPDUGUYJOSABO-JOCHJYFZSA-N 390.524 4.002 0 40 GIAB CCOc1ccc(CCC(=O)Nc2nnc(SC(C)C)s2)cc1OCC 225757430 AJGFEEXZJRCQBZ-UHFFFAOYSA-N 395.550 4.407 0 40 GIAB CCCCOc1ccc(NC(=O)[C@](C)(OCCC)C2CC2)cc1C(=O)OC 225857793 LMTHKAKBVXXHPC-OAQYLSRUSA-N 377.481 4.186 0 40 GIAB O=C(CCc1cccc(OCc2ccccc2)c1)NCCSC1CCOCC1 238832960 GIULRUHORNFAGV-UHFFFAOYSA-N 399.556 4.227 0 40 GIAB O=C(c1ccnnc1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257266461 MDDNYXKIMWDOLF-SFHVURJKSA-N 382.851 4.076 0 40 GIAB c1ccc(CNc2ccc3nc([C@@H]4CCCN(Cc5ccncc5)C4)nn3c2)cc1 306124133 BHAAEKGEOTTWKA-OAQYLSRUSA-N 398.514 4.116 0 40 GIAB O=C(O)c1ccccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 408621727 NNWZTAMBVPFUAW-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB COc1cc(CNc2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409116933 VSTGLTYVKRLQCE-UHFFFAOYSA-N 383.469 4.383 0 40 GIAB C[C@@H]1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c2ccccc21 532856877 SGQGFVWVLOTFLK-CYBMUJFWSA-N 378.453 4.108 0 40 GIAB FC(F)(F)c1cccc(OCC2CCN(c3ccnc(C4CC4)n3)CC2)n1 585534046 PITYCHGFRLMINY-UHFFFAOYSA-N 378.398 4.063 0 40 GIAB Cn1nccc1C(=O)Nc1nc2cc(Cl)ccc2n1CCCc1ccccc1 589423216 AXGUGMKAZJTJNE-UHFFFAOYSA-N 393.878 4.308 0 40 GIAB Cc1ccccc1[C@@H]1CC(=O)c2c(nc3c(cnn3-c3ccccc3F)c2N)C1 618257286 UDYXCCBKOYXJKZ-AWEZNQCLSA-N 386.430 4.363 0 40 GIAB COc1ccc([C@H](NC(=O)N(C)Cc2nnc(C)s2)c2ccc(C)cc2)cc1 663806374 HNOIOVSXAVMAOR-HXUWFJFHSA-N 396.516 4.095 0 40 GIAB CCc1cc(C(=O)Oc2ccc3c(c2)OCO3)c2c(CC(C)(C)C)noc2n1 1124313494 ZYTIGUUYYZKNGR-UHFFFAOYSA-N 382.416 4.322 0 40 GIAB CN1C(=O)CN(C(=O)C[C@H]2CCc3ccccc32)c2ccc(C(F)(F)F)cc21 1539463729 XQKPQXFICPCWHE-CQSZACIVSA-N 388.389 4.135 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)CCc2cccnc2)CN1c1cccc(F)c1 1615152539 ACVHTYXOCCJFOF-HSZRJFAPSA-N 381.495 4.203 0 40 GIAB Cc1ccc(NS(C)(=O)=O)c(C(=O)Nc2ccc3c(ccn3CC(C)C)c2)c1 60319096 RXKQEZOKKSNRQI-UHFFFAOYSA-N 399.516 4.230 0 40 GIAB COc1cc2nc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)sc2cc1OC 21558843 NSRNKZITBRYQLT-SNVBAGLBSA-N 392.864 4.373 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1O 102579336 XJBQSKMAQBQZIW-BTYIYWSLSA-N 388.427 4.058 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1 4857729 QJJXMAANROVODA-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 6036237 KXGVEGMKQFWNSR-OFYXWCICSA-N 392.580 4.478 0 40 GIAB endogenous,in-man CCOc1ccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)cc1 6963066 DOLSYBIGQICERU-UHFFFAOYSA-N 398.528 4.264 0 40 GIAB CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CNC2CCC(O)CC2)cc1 7777627 OQIYBARLMWRFTL-MHJFOBGBSA-N 377.569 4.033 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1C1CC1 7799327 YVRASNDFSXARHI-UHFFFAOYSA-N 393.516 4.403 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1C 7882413 LETBVSIDDQNIDE-CQSZACIVSA-N 376.378 4.314 0 40 GIAB C[C@]12CC3CC(C(=O)Nc4ncn(Cc5ccc(F)cc5)n4)(C1)C[C@](C)(C3)C2 102572630 ICDUIAMKPANJCY-YMFKYVHRSA-N 382.483 4.401 0 40 GIAB COC(=O)CCOc1ccccc1NC(=O)CCSc1ccc(C)c(C)c1 72298143 HYXURLOXGMGLME-UHFFFAOYSA-N 387.501 4.366 0 40 GIAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1ncn(-c2ccccc2)n1 12268569 GCGYSSRINPBMCT-KRWDZBQOSA-N 392.528 4.187 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)sc2C)cc1 47197138 UVJIFBZEGCMUEO-UHFFFAOYSA-N 396.394 4.132 0 40 GIAB CCCCN(C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1)c1ccccc1 23245046 LHLDUVLLLYHDLV-UHFFFAOYSA-N 388.533 4.001 0 40 GIAB Cc1noc(C)c1S(=O)(=O)N(C1CC1)[C@@H](C)c1cccc(C(F)(F)F)c1 54420401 QUEVXNFYRMTLJC-NSHDSACASA-N 388.411 4.225 0 40 GIAB CCc1ccccc1-n1cnnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 24251059 GPLWBXVBXYAOPS-UHFFFAOYSA-N 396.560 4.007 0 40 GIAB CCC[C@@H](C(=O)N1CCC(NC(=O)CCc2ccccc2)CC1)c1ccccc1 43066258 XANIZZICWMMLIJ-HSZRJFAPSA-N 392.543 4.310 0 40 GIAB CCC[C@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2ON1c1ccccc1 101056378 CGVSMVAPPLMWHE-FKBYEOEOSA-N 386.451 4.318 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1oc2ccccc2c1C)c1nccn1C 12578062 ZHAHZZCVVHQVDD-IBGZPJMESA-N 375.428 4.003 0 40 GIAB CN(C)[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1ccsc1 25330003 LYSVNMMZUGMAAH-SFHVURJKSA-N 378.497 4.405 0 40 GIAB Cc1cccc(C)c1N1C(=O)C[C@H](Nc2ccc(NC(=O)CC(C)C)cc2)C1=O 12538535 OTLXVAFUWQFQDN-IBGZPJMESA-N 393.487 4.032 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)OCc2ccc(Cl)nc2)cc1 22408683 XUTXPDFNQOYYBO-UHFFFAOYSA-N 386.835 4.205 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)NC[C@@H]1COc2ccccc2C1 45129243 JFXASZZNBGILIG-HUUCEWRRSA-N 381.501 4.250 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2c(C)[nH]c3ccccc23)c(OC)c1 45312474 KDZLUYSSDQRDAP-NRFANRHFSA-N 378.472 4.400 0 40 GIAB CSCC[C@@H](NC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 36710195 SMIQXYDLNZOSMO-GOSISDBHSA-N 378.501 4.279 0 40 GIAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccccc1 3372205 LWRVPLVNFMWCJA-OAHLLOKOSA-N 390.464 4.401 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 29319924 LANYCHHSTHNTHR-OXJNMPFZSA-N 396.922 4.483 0 40 GIAB O=S(=O)(N[C@H]1CCSc2c(F)cccc21)c1ccc2c(c1)CCCC2 12757267 QWVAVCQKDQRYRA-SFHVURJKSA-N 377.506 4.220 0 40 GIAB CCCOc1ccc2ccccc2c1CN(C)c1nn2c(=O)cc(C)nc2s1 12812023 NUWPFYPNQCNZPA-UHFFFAOYSA-N 394.500 4.038 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccccc3C(=O)c3ccccc3)cnc21 12977724 LYLFHQGXAIBFKZ-UHFFFAOYSA-N 384.439 4.496 0 40 GIAB COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(c3ccco3)O2)c1 49550003 GTXPQGVTZGNAKN-UHFFFAOYSA-N 392.255 4.333 0 40 GIAB COC(=O)c1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1 4154562 NZFCNPQWKRWEQJ-UHFFFAOYSA-N 379.412 4.116 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1Cl 6104065 BDVCTJWUOJEUSZ-LBPRGKRZSA-N 397.891 4.319 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)c(C)c1 4488146 DNCNZGBJVMIYTF-UHFFFAOYSA-N 378.428 4.475 0 40 GIAB Cc1cc(O)ccc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O 5379203 ZLRMLLKKFBTCGY-UHFFFAOYSA-N 382.213 4.417 0 40 GIAB CC[C@@H](NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccc(OC)cc1 14249034 IWYFCZHSOUZJTP-GOSISDBHSA-N 396.516 4.192 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4816598 KUOADCQGHDAPKE-WOJBJXKFSA-N 376.435 4.203 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C)c1 7428325 CVYHKGJNBIZYIA-UHFFFAOYSA-N 375.471 4.187 0 40 GIAB COc1ccc(CN(C)Cc2c(C)nn(-c3ccccc3)c2Cl)cc1OC 7729791 XWYAKWQHUJEBHX-UHFFFAOYSA-N 385.895 4.483 0 40 GIAB COc1cccc2c(=O)c(I)c(-c3ccc(C)cc3)oc12 21997159 UWMNXJCMIRPBKX-UHFFFAOYSA-N 392.192 4.382 0 40 GIAB C[C@@]1(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)CC1(Cl)Cl 95956480 CBVMSVKDXLSCBV-KRWDZBQOSA-N 396.343 4.495 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1C 409409607 ITBCABYANYGAGW-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nc(O)c2c(C)csc2n1 408595624 KOWNHEGNNOCZJT-UHFFFAOYSA-N 379.894 4.398 0 40 GIAB COc1ccc(CN2CCC[C@H]2c2nccnc2-n2ccnc2C(C)C)cc1 72359239 AOYVCHGJRFAGLH-IBGZPJMESA-N 377.492 4.131 0 40 GIAB Cc1cccc(C2=N/C(=C/c3ccccc3OC(=O)Cc3ccccc3)C(=O)O2)c1 408841907 IPCRLHZZBIYEOR-LTGZKZEYSA-N 397.430 4.488 0 40 GIAB CC1(c2cccc(Cl)c2)CCN(C(=O)C[C@H]2Oc3ccccc3NC2=O)CC1 530316528 WQIMIPQTAYYJEU-LJQANCHMSA-N 398.890 4.010 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 32837381 QIYUXQUVSLCMDB-SFHVURJKSA-N 379.378 4.193 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1 32862974 NHBMUXITUAYFTN-CVEARBPZSA-N 394.475 4.011 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)N3CCCSc4ccccc43)CC2=O)c1C 32675997 ACDZVHGYOPELIS-QGZVFWFLSA-N 380.513 4.185 0 40 GIAB COc1ccc(-c2oc3ccc(OC)cc3c2C(=O)NC[C@@H]2CCCO2)cc1 15880449 OQRJCGQHQMMPGV-KRWDZBQOSA-N 381.428 4.026 0 40 GIAB biogenic O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)c1csc(-c2ccccc2)n1 32752821 GHQSNTMSIOHNNT-UHFFFAOYSA-N 388.456 4.051 0 40 GIAB Cc1ccc(Cc2cccc([C@H]3CCCN3CC(=O)N3CCCCC3)n2)cc1 72357624 IHBDUYYFPNONLL-HSZRJFAPSA-N 377.532 4.130 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)Nc1cccc(C(F)(F)F)c1 225734560 ZGWXXWIDHBWALZ-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1cc(C)cc(C)c1C 224607673 URVWHFULKZBZJK-OAQYLSRUSA-N 397.515 4.498 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@H]2C1 136534895 JZWQBMZRXTYFCU-UXHICEINSA-N 388.467 4.401 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCC(C)C)c1ccccc1 223479870 FCWAAJGYIJZAEY-JOCHJYFZSA-N 384.495 4.468 0 40 GIAB COc1ccc(NC(=O)C(C)(C)Oc2nn(-c3ccccc3)cc2Cl)cc1 227153758 UZNOTBXDDWXWED-UHFFFAOYSA-N 385.851 4.330 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 40097042 HTCDYMFEOINPGN-NSHDSACASA-N 381.354 4.426 0 40 GIAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224615962 OXVZTTMNPYPOJR-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223640375 CHUOJJFNNLMGQV-LJQANCHMSA-N 398.572 4.339 0 40 GIAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CCCc1ccc(Cl)cc1 44472653 MTRSKFOOLNSALW-UHFFFAOYSA-N 384.907 4.214 0 40 GIAB COc1ccc(NC(=S)NCCCc2ccc(OC)c(OC)c2)cc1Cl 225627239 NGLRXNSXRQMJSM-UHFFFAOYSA-N 394.924 4.285 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223869708 CHRKPHSFKMXLCU-GOSISDBHSA-N 396.506 4.234 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(OC(F)(F)F)cc1 48354994 GOZKBKLBZLSIBT-UHFFFAOYSA-N 375.350 4.009 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)CC(C)(C)c1ccccc1 225677238 COBOKZKUIDTVQD-CQSZACIVSA-N 381.925 4.383 0 40 GIAB Cc1ccc(NC(=O)CCc2nc(-c3ccc(Br)cc3)no2)cc1 225818390 PEPRGHXTMMINHG-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)N(CC)Cc1nc(-c2cccs2)no1 95482360 YDUNTOPGBDAYLM-HNNXBMFYSA-N 385.489 4.313 0 40 GIAB CC(C)n1ncc2cc(NC(=O)[C@@H]3CCCCN3Cc3ccccc3)cnc21 531291256 AWABGSFDMVAFOQ-FQEVSTJZSA-N 377.492 4.005 0 40 GIAB CC[C@@](Br)(C(=O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96518666 VYENWXMIPBGARU-KRWDZBQOSA-N 381.291 4.082 0 40 GIAB O=C([C@@H]1C[C@H]1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 533198128 PWLLRGAKRXTUDX-LEWJYISDSA-N 386.499 4.235 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccccc1Cl 98212568 LLFGTCUCHJKEEL-UHFFFAOYSA-N 380.879 4.129 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccoc3)CC2)c2ccccc21 96242326 LTXYAFCMTMVIFA-IBGZPJMESA-N 394.515 4.199 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccsc3)CC2)c2ccccc21)NC1CC1 96052973 XFXHJHKDGXEZGZ-GOSISDBHSA-N 380.557 4.438 0 40 GIAB Cc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@H]3Cc2ccccc2)s1 257231833 GIISHVIDXNMSHO-BPDSMXLESA-N 395.572 4.116 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3ncccc3C)o2)c1 257224113 FAJVWKJJJNRMJU-FQEVSTJZSA-N 391.471 4.345 0 40 GIAB O=C(NCc1ccccc1)c1cccc(-c2ccc(C[C@H]3CCCNC3=O)cc2)c1 257244667 IMHXSUUMELVHEW-HSZRJFAPSA-N 398.506 4.352 0 40 GIAB Cc1c(Cl)cc(F)c(NC(=O)N[C@H]2CCO[C@H](c3cccnc3)C2)c1F 652784247 CWRSKPMPDRKWJF-WFASDCNBSA-N 381.810 4.363 0 40 GIAB COc1ccc2c(c1)OCC[C@H]2NC(=O)c1occc1COc1ccccc1 607847125 ZVTPUGLBQUVKNX-LJQANCHMSA-N 379.412 4.121 0 40 GIAB O=C(COc1ccccc1F)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119672 XKFCVOMZXYUDCR-UHFFFAOYSA-N 393.374 4.077 0 40 GIAB Cc1noc(C)c1CN1CC[C@@]12CCCN(C(=O)c1ccc3ccccc3c1)C2 585102280 WASCXWRRCZLYOJ-XMMPIXPASA-N 389.499 4.325 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1 57991384 VOZDHJJFYDHBIJ-UHFFFAOYSA-N 384.910 4.076 0 40 GIAB COC(=O)[C@@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccccc1 58310892 MYOVMJGTKUWDCW-NRFANRHFSA-N 381.403 4.049 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 5439328 SRVYIWIPLQEJOV-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 5504943 SBWFFTZRJWXHEZ-FQEVSTJZSA-N 393.487 4.259 0 40 GIAB CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@@]1=O 5721983 KVDDCNDTBYRYTC-OZAOTIOVSA-N 398.528 4.220 0 40 GIAB CCOC(=O)c1c(NC(=O)CSCc2ccccc2)sc2c1CCC2 5736291 NLLORCUHZZZQPG-UHFFFAOYSA-N 375.515 4.285 0 40 GIAB Fc1ccc(-n2ncc3c(SCc4cc(-c5ccco5)on4)ncnc32)cc1 12823397 ZHAITZIMZIRQRT-UHFFFAOYSA-N 393.403 4.495 0 40 GIAB C[C@@H](NC(=O)CC[C@H]1Cc2ccccc2NC1=O)c1cccc(C(F)(F)F)c1 12850367 GKQCDNXHPGLZOJ-CJNGLKHVSA-N 390.405 4.474 0 40 GIAB Cc1c(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 12947045 FUPLTJWFUSMWQE-QFIPXVFZSA-N 394.515 4.064 0 40 GIAB O=C1C[C@H](c2cccs2)Cc2c1cnc1[nH]n(-c3cccc(Cl)c3)c(=O)c21 13639600 KOGOYNITIKPMMV-LLVKDONJSA-N 395.871 4.341 0 40 GIAB Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3ccc(C)cc3)C2)cc1 16291993 CVOMZMRLIXSBKE-WOJBJXKFSA-N 378.516 4.270 0 40 GIAB Cc1cccc(-c2cc(CNCc3ccc(C(F)(F)F)cc3)c3nnnn3c2)c1 19235302 FCAYJTGBCXLGBJ-UHFFFAOYSA-N 397.404 4.408 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Br)cc2N)c1 226358834 KVVBMWGWLPPGNW-UHFFFAOYSA-N 377.282 4.481 0 40 GIAB COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3cc4ccccc4cn3)C2)c1 12188094 XRSKGWXWXNFQHS-LJQANCHMSA-N 390.483 4.201 0 40 GIAB Cc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]2C=CS(=O)(=O)C2)cc1C 4165427 GYZJUDVLBQKZFK-RXXSEBCPSA-N 399.556 4.164 0 40 GIAB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3)nc12 5256890 WPHBRMZTVKFLFF-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@H](c2cccc(Cl)c2)NC(=S)N1 8335660 KFXFLYPZORPUEE-SFHVURJKSA-N 385.920 4.388 0 40 GIAB O=C(NCC1CCCCC1)[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 48990638 QXGYBDJMQFSYIZ-HXUWFJFHSA-N 378.520 4.057 0 40 GIAB CCOC(=O)N1CCC(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)CC1 40117412 WABKWCBEGRHHKF-LJQANCHMSA-N 376.472 4.042 0 40 GIAB c1ccc(Cn2c(CN3CCCC3)nnc2Sc2nc3ccccc3o2)cc1 51562624 ICTIDFNOZNGAPE-UHFFFAOYSA-N 391.500 4.215 0 40 GIAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2c(F)cccc2Cl)NC(=O)N1C 720735 BNXAOSXAKQFWLB-KRWDZBQOSA-N 380.847 4.325 0 40 GIAB CCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC)cc1OC 1744742 ZFCMGWQQPCDWMC-ACCUITESSA-N 383.444 4.313 0 40 GIAB biogenic COc1ccc(C(=O)COc2ccc(Br)cc2Cl)c(OC)c1 3445042 ZTKUTYWGCPDZGC-UHFFFAOYSA-N 385.641 4.381 0 40 GIAB CCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)c1C 3544756 JOXBQXWEFUQDFT-INIZCTEOSA-N 388.467 4.240 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)NC1=S 3662683 NPKXEUXNUPMIEQ-PDGQHHTCSA-N 396.512 4.050 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NCc2ccco2)c1 4247268 HXUZAVYSBYPLNO-MRXNPFEDSA-N 378.428 4.384 0 40 GIAB COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1 4341920 DJELWQSAWRLHPV-UHFFFAOYSA-N 379.485 4.199 0 40 GIAB COc1ccccc1-c1nnc2sc(-c3cccc(Br)c3)nn12 4664947 ZGBSTNBLJIOXNP-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(C)c(C)n2CC(C)C)cc1 5151964 ALPFOAAPDDWVMG-HNNXBMFYSA-N 388.537 4.234 0 40 GIAB C[C@@]1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc2C(=O)O1 5152052 HODGANLPLULLDT-KRWDZBQOSA-N 383.753 4.469 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc2cc(C)c3ccccc3n12 5885601 ANMDKGNDZQTDOX-CQSZACIVSA-N 392.484 4.319 0 40 GIAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 6417827 FIOWOJSXZPGJJL-UHFFFAOYSA-N 395.459 4.481 0 40 GIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 6578621 ZVRQGVJBJYFJJA-UHFFFAOYSA-N 397.452 4.297 0 40 GIAB COc1ccccc1CN[C@@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 7004680 RNKRXDIAEGSYBF-HSZRJFAPSA-N 390.483 4.482 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3C)c2)cc1 7109188 NVKKTJSRSNIQRP-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)o1 7195210 PEXMDMLDLXLTJN-SUMWQHHRSA-N 383.473 4.312 0 40 GIAB COc1ccc(CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1F 7236249 ZBZIZQDBBXLRPT-UHFFFAOYSA-N 393.871 4.488 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCCc2ccccc21 7778907 WEDLYDXVASIIRF-UHFFFAOYSA-N 396.541 4.222 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COc1ccc2c(c1)CCC2 8009662 QMBQNLQBMRNBHG-UHFFFAOYSA-N 389.499 4.015 0 40 GIAB CCc1ccc([C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2cccs2)cc1 8062300 XHHWFPXUCOAJQW-PZJWPPBQSA-N 379.481 4.356 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)NC3CCCCC3)C3CCCC3)cc2c1 8681757 QMXKKFNOGXOGGA-UHFFFAOYSA-N 397.519 4.324 0 40 GIAB CCOc1ccc2nc(SCC(=O)N(C)Cc3ccc(Cl)s3)[nH]c2c1 9966862 GVCUNWQZVDKAHY-UHFFFAOYSA-N 395.937 4.427 0 40 GIAB COc1cccc([C@@H]2CCCN2CC(=O)Nc2ccccc2Br)c1 10226242 YLLCZYOPNOJQDN-SFHVURJKSA-N 389.293 4.233 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429417 YIVVHYMQHKLKLA-UWJYYQICSA-N 379.504 4.070 0 40 GIAB CC(C)Oc1cccc(CNC(=O)c2ccc(I)cc2)c1 10542725 NLOLOHVAZSLQOJ-UHFFFAOYSA-N 395.240 4.008 0 40 GIAB Cc1ccc2nc(COC(=O)c3ccccc3NC(=O)c3ccsc3)cn2c1 10729170 LQTTYGHJLKFCGG-UHFFFAOYSA-N 391.452 4.314 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)CCn1nc(C)cc1C)c1nc2cccnc2n1C(C)C 12114126 FNDVGPLGLLFKBA-FOIQADDNSA-N 396.539 4.119 0 40 GIAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)C4CCCC4)CC3)c(=O)c2c1C 12184967 BSTOGHIGVYJTAK-UHFFFAOYSA-N 399.560 4.306 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(Cl)ccc1F)c1cccc(OC)c1 12751297 GWQJLLXGNJIXQX-LJQANCHMSA-N 378.875 4.301 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)NCC1(c2ccccc2)CCCC1 12905425 AGTIUTRZSKXXAY-UHFFFAOYSA-N 375.472 4.297 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)CN3CCSC3=O)sc2C)cc1 12978046 NEWWQLNJIDNZKJ-UHFFFAOYSA-N 375.519 4.178 0 40 GIAB CC[C@@H](CO)Nc1ncnc2scc(-c3ccc(Br)cc3)c12 12985233 HEJANVKVJHOEJZ-LBPRGKRZSA-N 378.295 4.304 0 40 GIAB Cc1cc(OC(=O)c2ccc(Br)cc2)n(-c2nc3ccccc3[nH]2)n1 13639544 GXLQPOXYBLCZBC-UHFFFAOYSA-N 397.232 4.039 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)N(CC)c2ccccc2)o1 14162085 JTXYQQRONSKJHJ-UHFFFAOYSA-N 383.473 4.281 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c2c(C)nn(C)c2n1 14167188 FPGROGJRDXXSNK-SNVBAGLBSA-N 377.275 4.383 0 40 GIAB Cc1sc2nc(SC[C@@H]3CCOCO3)n(C3CCCC3)c(=O)c2c1C 14186646 DLTKZZVAKKJDJC-AWEZNQCLSA-N 380.535 4.045 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3o2)CC1)N1CCC[C@@H]1c1cccs1 14197840 QACWSWISTNGOPW-GOSISDBHSA-N 395.528 4.432 0 40 GIAB Cc1ccc(-c2csc3ncn(C[C@@H]4COc5ccccc5O4)c(=O)c23)cc1 14242152 LUQOYIZAIKMGAH-MRXNPFEDSA-N 390.464 4.273 0 40 GIAB Cc1ccc([C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1C 14596863 TUZJGHMVKLEOFG-QFIPXVFZSA-N 393.508 4.226 0 40 GIAB O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15107434 IGKFMXSOHHPWOA-AWEZNQCLSA-N 393.420 4.286 0 40 GIAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(F)c(F)c2)cc1 15365114 BVUAHDSQEAJQIP-LJQANCHMSA-N 381.444 4.279 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2cc3ccccc3oc2=O)cs1 16276640 RWHUXSNEBLRSIQ-UHFFFAOYSA-N 388.448 4.428 0 40 GIAB Oc1nc(Nc2ccc(OC(F)F)cc2)nnc1Cc1ccc(Cl)cc1 16777480 FOJHOIBABHHONT-UHFFFAOYSA-N 378.766 4.166 0 40 GIAB COc1cccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccc(Cl)cc4)C[C@H]32)c1 19019497 ALWJNGBBBRBEJG-VABKMULXSA-N 398.934 4.185 0 40 GIAB C[C@@H](CN1CCNC(=O)[C@@H](Cc2cccc(-c3cccnc3)c2)C1)c1ccccc1 19456199 FKLPLGKKHSPEQE-CPJSRVTESA-N 399.538 4.143 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(Cl)cc1 19570954 MAFFYYHJBYRVSF-LJQANCHMSA-N 395.890 4.401 0 40 GIAB Cc1cc(C)n(CCCC(=O)N2CCC(c3nc(C)n4c(C)csc34)CC2)n1 19573992 VNUNUJIUUHZQBP-UHFFFAOYSA-N 399.564 4.012 0 40 GIAB COc1ccc([C@@H](NC(=O)C2(c3cccc(C)c3)CCOCC2)C2CC2)cc1 19662523 PNRUADLSUOLXRN-QFIPXVFZSA-N 379.500 4.319 0 40 GIAB O=C(Nc1ccc(CN2CCCC2)cc1)c1cc(-n2cccn2)ccc1Cl 19715124 NAZUDFCZEJCQEZ-UHFFFAOYSA-N 380.879 4.374 0 40 GIAB CCCOc1ccc(CNC(=O)COCc2cc(-c3cccs3)on2)cc1 20595512 IEQVHNWDSDXZRF-UHFFFAOYSA-N 386.473 4.025 0 40 GIAB O=C(Nc1cccc2c1CCCC2)C1(S(=O)(=O)c2ccccc2)CCCC1 22240277 YEMOYMZQEJHSCS-UHFFFAOYSA-N 383.513 4.291 0 40 GIAB Cc1cc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)c2c(C)noc2n1 22296673 NDNRNEMWJGEAPW-TXEJJXNPSA-N 399.520 4.026 0 40 GIAB COc1ccc(-c2nn3c(N4CCCCCC4)cc(C)nc3c2C)cc1OC 23118834 RDXZUWPWVNXFAF-UHFFFAOYSA-N 380.492 4.411 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 24252917 SGSCUPMCFJDPLE-INIZCTEOSA-N 379.243 4.363 0 40 GIAB C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(C(=O)c2cccs2)CC1 24677994 VWOPKAVQSWYFHV-CYBMUJFWSA-N 390.459 4.012 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2nn(-c3ccccc3)nc2c1 26124013 MMFCZHDYGHEGKQ-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 28226972 CWGAEJCTTPNVNL-SNVBAGLBSA-N 387.431 4.309 0 40 GIAB Cc1nc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n(C2CCCC2)c1C 29619465 UHHKSLWDZNXIQG-FQEVSTJZSA-N 399.560 4.307 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)C(=O)NCCCc1nc2ccccc2[nH]1 32795294 FYCIVZSQPYPQCK-UHFFFAOYSA-N 390.409 4.356 0 40 GIAB C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1cccc(Br)c1 32796156 TUWUERAGWHZXHO-SECBINFHSA-N 382.641 4.322 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 32900789 MHFGFXYHTIZIMU-CYBMUJFWSA-N 399.878 4.109 0 40 GIAB O=C(Cn1cc(CNCc2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1 34925439 ZNAMNCXGRLZJJE-UHFFFAOYSA-N 396.494 4.479 0 40 GIAB Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3cccs3)cc12 36709090 UTICXEMSFADCDY-UHFFFAOYSA-N 381.505 4.001 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)c1cc(C)nc2c1nc1n2CCCCC1 39553819 MIJAWSDVQOYTJN-UHFFFAOYSA-N 380.467 4.268 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C1CCCCC1)c1cccc(C(F)(F)F)c1 40116295 CKNYZNCOKSAOTH-RDTXWAMCSA-N 396.453 4.454 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)cc1Cl 40155192 NQTGDAANKSBOFP-UHFFFAOYSA-N 392.864 4.421 0 40 GIAB Cc1nc(NCc2ccc(C(N)=O)cc2)c2c(-c3cccs3)csc2n1 40160634 JARRVXCDUJYLCW-UHFFFAOYSA-N 380.498 4.439 0 40 GIAB COc1ccc(C(=O)NCCn2ccnc2)cc1-c1ccc(C(C)(C)C)cc1 41775298 YIJCHCUFRWCADH-UHFFFAOYSA-N 377.488 4.286 0 40 GIAB CC(C)[C@@H](NC(=O)N1CCC[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 43882901 IHDXKXTTXCSXLG-GHTZIAJQSA-N 381.476 4.097 0 40 GIAB COc1ccc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)cn1 44775449 GDQPWOOQJWVTGT-HZPDHXFCSA-N 379.485 4.066 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCc1cccnc1OC1CCCC1 46769874 DJDSUJVURXFHTB-UHFFFAOYSA-N 376.456 4.251 0 40 GIAB COc1ccc(NC(=O)CSc2cc(C)nc(-c3ccccc3)n2)cc1OC 57519783 PTNGCSHGNNOLGA-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)Nc2cccc(-c3noc(C)n3)c2)c1 58391165 XVINACCIAJWTES-IBGZPJMESA-N 378.432 4.423 0 40 GIAB CC(C)(C)c1ccc(-c2nc3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3o2)cc1 70461297 VUABHOTXXDRVJS-AWEZNQCLSA-N 378.428 4.230 0 40 GIAB CCn1ccnc1CN1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 72350292 LHZIYJIBZCECKQ-UHFFFAOYSA-N 378.495 4.408 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccc(Cc2ccccc2)n1)NC1CCCCC1 72357692 MBHVNFKSCKRBST-HSZRJFAPSA-N 377.532 4.258 0 40 GIAB O=C(Cc1ccccc1)N1CCC(c2cncc(-c3cccc(F)c3)n2)CC1 72359444 CDXKIHCHBIPQNX-UHFFFAOYSA-N 375.447 4.231 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Nc2ccc(F)cn2)n1 72375286 QPNXWLANRLELSD-LJQANCHMSA-N 394.425 4.405 0 40 GIAB COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl 85413190 JGDUAZNHTAAOSZ-WMLDXEAASA-N 391.206 4.166 0 40 GIAB Cc1cc(C)c2nc(NC(=O)[C@@H](c3ccccc3F)N3CCOCC3)sc2c1 89582721 LBZYUINPLTZYIR-LJQANCHMSA-N 399.491 4.064 0 40 GIAB CCSc1ccc(Cl)cc1C(=O)N[C@H](C)[C@@H](O)c1ccc(OC)cc1 95444121 NPUMBTZRXJZHAO-KZULUSFZSA-N 379.909 4.313 0 40 GIAB Cc1nc(CN2CCCN(Cc3cc(F)cc(C(F)(F)F)c3)CC2)cs1 95453840 VUVYVDRWDJKPFH-UHFFFAOYSA-N 387.446 4.317 0 40 GIAB O=C(Cc1ccsc1)NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011875 RNJMPUNTYMTDIC-HXUWFJFHSA-N 376.481 4.267 0 40 GIAB CCn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1cccnc1 155551227 YIHLYGPBOFZLHB-UHFFFAOYSA-N 388.880 4.172 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219614882 PSXHAHYAUFUQGC-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 222946835 XKKNWWXGSJHGEA-QHCPKHFHSA-N 394.559 4.220 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 223431704 DHXAPPYPSNHKMJ-KRWDZBQOSA-N 389.499 4.143 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224172729 KMSFDWOHXQHNDP-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCc1ccc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 224214448 HXXKFUSDJHHLMG-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 224330535 JCSIJAXBTGFCNL-LEWJYISDSA-N 376.529 4.468 0 40 GIAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COC(C)C 224432167 YPEDGXIPWXGZJX-UHFFFAOYSA-N 396.531 4.199 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224841912 PEPHGBZENUBWMD-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225089424 OBDPSPIINPVLAP-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1 225727022 JNWRIHCYUUOHAJ-DFQHGPNGSA-N 380.513 4.132 0 40 GIAB O=C(CCc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3ccccn3)o2)CC1 257217692 DAEBCZMGFWZROH-WGSAOQKQSA-N 390.487 4.154 0 40 GIAB O=C(CSc1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408563128 JHSDJVSBFYJFLO-QPJJXVBHSA-N 386.948 4.290 0 40 GIAB Cc1cc2nc3s/c(=C\c4cc(C)n(C(C)(C)C)c4C)c(=O)n3c2cc1C 409388974 ABGMKJHQKBEGPA-ODLFYWEKSA-N 379.529 4.247 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 524730911 BRVCFIHUCOPTOF-JKBGKOONSA-N 389.543 4.063 0 40 GIAB biogenic CSC[C@H]1CCCN1C(=O)c1cc(Br)cc(N2CCCC2)c1 597403898 ORARMLYRYBDHKQ-OAHLLOKOSA-N 383.355 4.017 0 40 GIAB CCOc1cncc(CNC2(c3ccc(Br)cc3)CCOCC2)c1 621338101 UHACNUYBHXKVFH-UHFFFAOYSA-N 391.309 4.038 0 40 GIAB COc1ccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)cc1 1501039896 KESHEFAAEFNZGF-UHFFFAOYSA-N 382.514 4.337 0 40 GIAB CCOc1ncccc1C(=O)N1CCC[C@@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615125200 ZRNSIXOICCKSGX-HSZRJFAPSA-N 397.494 4.283 0 40 GIAB C[C@]1(Cc2ccc(F)c(F)c2)CCCN1C(=O)c1cc(O)nc2ccccc12 1624607515 YGKAZHYHZREOCB-JOCHJYFZSA-N 382.410 4.456 0 40 GIAB CC(C)N(C)CC(=O)N1CCC2(CC1)CN(c1ccccc1)c1ccccc12 2055812490 XNPFMOAKWWCPLC-UHFFFAOYSA-N 377.532 4.039 0 40 GIAB O=c1c2c(-c3ccccc3)nn(Cc3ccccc3)c2cnn1Cc1ccccc1 641786 SVDYTGZDWTZTPS-UHFFFAOYSA-N 392.462 4.357 0 40 GIAB CCOC(=O)[C@H](C)n1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 812688 DBSULFIHGBEGDA-JTQLQIEISA-N 376.865 4.211 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)ccc12 895397 BAECATJKRQPHIQ-UHFFFAOYSA-N 377.318 4.138 0 40 GIAB biogenic O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccccc1 955267 QLIQLLIVSLYOCN-UHFFFAOYSA-N 394.780 4.179 0 40 GIAB CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1OCC(=O)O 1296566 OBTLGMHEQZMZPW-UHFFFAOYSA-N 395.436 4.404 0 40 GIAB biogenic O[C@@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1 1341252 YRZOQVYIFBDUAJ-LJQANCHMSA-N 388.446 4.164 0 40 GIAB COc1ccccc1NC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CC1 1364872 ARMKMMMVHRTWMB-UHFFFAOYSA-N 377.444 4.042 0 40 GIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1Cl)c1ccccc1 1512954 OKUDDWZDFRRPSA-UHFFFAOYSA-N 390.826 4.241 0 40 GIAB CC1(C)CC(=O)c2cnc(NC(=O)CSc3ccc(Cl)cc3)nc2C1 2411943 FHPNEQOTEYAJQI-UHFFFAOYSA-N 375.881 4.016 0 40 GIAB COc1ccccc1-n1c(SCc2ccccc2C)nc2c(c1=O)SCC2 2719839 KRYKEGPIOGIWAN-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)c1 2724847 APUQTGNCFAKYNE-MHZLTWQESA-N 399.903 4.157 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@H]1COc2ccccc2O1 3441540 ZFGBZVPVESCGAI-GFCCVEGCSA-N 378.862 4.304 0 40 GIAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C 3482594 DBPJUKBEPBBKHN-UHFFFAOYSA-N 395.528 4.126 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2)cc1 3548095 SXVKPSHSMOPSNG-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCC(=O)O[C@H](C)CC[C@@H]1CCCO1 4684156 WTKXGQXWHJXYJA-YRPNKDGESA-N 398.540 4.329 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(F)c1)OCO3 4849547 IPMFXAZOMBYRDM-UHFFFAOYSA-N 384.432 4.396 0 40 GIAB O=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1ccc(F)cc1 4852577 LXBHETKAPSOSSM-UHFFFAOYSA-N 392.459 4.350 0 40 GIAB CCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)N=C3S)sc2c1 4923060 NFXVSRUNUUUPQI-GDNBJRDFSA-N 381.482 4.369 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@H]2c2ccccc2Cl)cc1 4928802 CAOHBWQFZQCIDD-LJQANCHMSA-N 395.846 4.298 0 40 GIAB C[C@]12CCCc3c(-c4nc[nH]n4)c(-c4ccccc4)c(=O)n(c31)-c1ccccc12 5127103 QVFGZVKYFHVHRS-XMMPIXPASA-N 380.451 4.245 0 40 GIAB CCc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)s1 5509269 FQBIPBDIRNZKQT-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB COc1ccc2nc(-c3cccs3)cc([C@H](O)CN3CCSCC3)c2c1 5550296 OKNKEAGLYVCUDV-LJQANCHMSA-N 386.542 4.054 0 40 GIAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)c1nc2ccccc2c(=O)[nH]1 5892856 ZEJBWXRWYAVEFS-NSHDSACASA-N 383.864 4.011 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)c3cc4ccccc4oc3=O)s2)cc1 6212127 DRXPNVQEARMXOP-UHFFFAOYSA-N 376.437 4.401 0 40 GIAB COc1ccc(/C=C2\N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)c(OC)c1OC 6400815 DTHGYAGSPMSMHG-MFOYZWKCSA-N 397.471 4.225 0 40 GIAB CCCc1cc(=O)oc2c3c(ccc12)OCN(C1CC(C)(C)NC(C)(C)C1)C3 6755244 WFYCGJNPDYFINV-UHFFFAOYSA-N 384.520 4.207 0 40 GIAB Cc1cc(C(=O)OCc2nc(-c3cccs3)no2)c(C)n1Cc1ccco1 7626382 TXKLJLPOPKWGEK-UHFFFAOYSA-N 383.429 4.215 0 40 GIAB Cc1sc2nc([C@H](C)Sc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c2c1C 7674231 XYPIXRMJQWBDJL-JTQLQIEISA-N 387.534 4.259 0 40 GIAB Cc1ccc(-c2nc(COC(=O)CSc3nc(C)cc(C)n3)cs2)cc1 7737764 ASRJTQOORYGIFA-UHFFFAOYSA-N 385.514 4.361 0 40 GIAB COc1ccc(-c2nc(C(=O)NC[C@H](C)c3ccccc3)cs2)cc1OC 7963150 HWTDIFHDHNAPTI-AWEZNQCLSA-N 382.485 4.361 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2ccc(F)cc2)cc1 7971120 QJAKOQZERDCDGW-UHFFFAOYSA-N 399.443 4.008 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2nc(-c3ccccc3)oc2C)cc1 7985978 JMRPUNHOOPEIDQ-HNNXBMFYSA-N 392.411 4.037 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)nn12 8071436 VREAPVCDUCVQRW-VAWYXSNFSA-N 375.457 4.067 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(Cc3cccs3)n2C2CCCCC2)C(=O)O1 8338433 YROJZZCLROJYDS-DOMZBBRYSA-N 377.535 4.232 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C)c(C)c3)ccc21 8840743 DMAUKHUQOSVSNY-UHFFFAOYSA-N 386.517 4.184 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 9107345 GXCDYBGPZFMWAA-UHFFFAOYSA-N 386.451 4.427 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9579286 YFLPUNMEILSCJQ-HXUWFJFHSA-N 395.524 4.402 0 40 GIAB O=C(c1ccc(-c2nnco2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9596170 UMYGFWZNMGDVLD-INIZCTEOSA-N 376.441 4.324 0 40 GIAB Cc1ccc(N2CCn3c(SCC(=O)Nc4cc(C)cc(C)c4)nnc32)cc1 9651579 LBVBWFPCVKHICS-UHFFFAOYSA-N 393.516 4.086 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3ccc(C)c(C)c3)n2N2CCOCC2)cc1 9707457 ZRLNLWNRMMMNAM-FCQUAONHSA-N 379.529 4.342 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3F)c2C)cc1 10330043 RGEMPRMMYKLXPK-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC1(C)Cc2nc(-c3cccnc3)ncc2[C@H](NC(=O)CCc2ccccc2)C1 12221089 DHXIUHKQKLBYKL-HXUWFJFHSA-N 386.499 4.301 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c1 12293754 COTOMVJOWQZVOM-UHFFFAOYSA-N 380.488 4.372 0 40 GIAB COCCn1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1ccccc1 12352853 DXCPHRIOYLREJG-UHFFFAOYSA-N 399.907 4.185 0 40 GIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCc1ccncc1 12515746 NRCVZDHDFUYOKO-VAWYXSNFSA-N 394.478 4.323 0 40 GIAB C[C@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649475 MEKIPVHGUGHMCC-DIFFPNOSSA-N 393.361 4.177 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Br)cc1F 12765844 BWCNGKCQNOIBAS-UHFFFAOYSA-N 395.619 4.075 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)NC1CC1 12766305 DABYBCVTKAWNLV-LLVKDONJSA-N 393.270 4.292 0 40 GIAB C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(Cl)cc(Cl)c1 12789380 FBCKIRTVPJYAEV-SECBINFHSA-N 386.308 4.214 0 40 GIAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c(OC)c1 12947027 BUROGUQVPXFCHD-MRXNPFEDSA-N 399.871 4.022 0 40 GIAB CC[C@H](c1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1 13566794 CPYBROOTXIGWEB-OAHLLOKOSA-N 380.473 4.412 0 40 GIAB NC(=O)c1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1 15498063 ZTGXOAWTPCXGML-UHFFFAOYSA-N 376.481 4.247 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)/N=c1\ccccn1C(=O)/C=C/c1ccc(F)cc1 17079598 FTYMEWMQTSJAAG-WYNPSAJUSA-N 390.389 4.261 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2c(-c3onc(C)c3C)cnn2C)c1 19234747 CDSYNNOWDRJULA-FQEVSTJZSA-N 392.503 4.297 0 40 GIAB Cc1noc(-c2c[nH]nc2[C@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19557865 BKJZQPBADQPESH-GOSISDBHSA-N 382.439 4.117 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(Oc4cccc(C)c4)CC3)on2)cc1 19660518 VYQLCSVSEKGPKG-UHFFFAOYSA-N 392.455 4.342 0 40 GIAB CCCn1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)ccc21 23487972 RXDSICHEPAHGQR-UHFFFAOYSA-N 391.515 4.331 0 40 GIAB O=C(Cn1cnc2ccsc2c1=O)c1c(-c2ccccc2)[nH]c2ccccc12 26019176 BWSQFIXHIMFWCQ-UHFFFAOYSA-N 385.448 4.489 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cc4c(C)nn(C)c4s3)n2)cc1 28970937 OUUOBVWKDYLJJN-UHFFFAOYSA-N 384.486 4.328 0 40 GIAB O=C(CCc1ccco1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181209 DWESQTKBLAFBMY-UHFFFAOYSA-N 398.503 4.424 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1 30938608 YNFMJIPFBGLFGX-UHFFFAOYSA-N 388.240 4.394 0 40 GIAB COc1cc(C(=O)NCCSCc2ccc(Cl)cc2)cc(OC)c1OC 32341480 GGLVNIBXKPEUIO-UHFFFAOYSA-N 395.908 4.029 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)c3cc4c(C)nn(CC(C)C)c4s3)ccc21 32722104 YBZOSFNQRFXITO-UHFFFAOYSA-N 396.516 4.224 0 40 GIAB COc1cccc(NC(=O)CSCc2cc(=O)c3c(C)ccc(C)c3[nH]2)c1 33063758 PSXBHADDMQEWDO-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2ncnc3ccccc23)C1=O 36416391 MJKSHSMPSFHZMV-GOSISDBHSA-N 395.459 4.083 0 40 GIAB C[C@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)C1 36741213 NIUACUXDOIOPDD-SBUREZEXSA-N 396.506 4.184 0 40 GIAB Cn1c(C2CCC(CNC(=O)COc3ccc(F)cc3)CC2)nc2ccccc21 38671773 KWAQPJHUOOOXLS-UHFFFAOYSA-N 395.478 4.181 0 40 GIAB CCc1ccc([C@H](C)NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1 40130309 LXESLCNCWOMZTO-ZDUSSCGKSA-N 397.500 4.279 0 40 GIAB CC(C)Oc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2Cl)cc1 42645900 DRFHNEQLAXOVOJ-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 44901079 AZHGRZUHHLSHGX-CQSZACIVSA-N 394.924 4.368 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 45561267 BEWNBOPJDITQCN-AWEZNQCLSA-N 376.859 4.209 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)NCC3(c4ccc(F)cc4)CC3)c12 48300378 JGNDCUMHXUSJTO-UHFFFAOYSA-N 391.402 4.392 0 40 GIAB CCCc1cc(=O)oc2cc(OCc3csc(-c4cnn(C)c4)n3)ccc12 48304060 IIWFGWTYEQOVTD-UHFFFAOYSA-N 381.457 4.182 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)NCCCNc3ccccn3)cn2)cc1 48341506 VBHCGNHVWRTFJC-UHFFFAOYSA-N 377.448 4.201 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C 54105999 UVTCGANASJFLBC-UHFFFAOYSA-N 382.891 4.385 0 40 GIAB biogenic CCOc1ccc(S(=O)(=O)NCc2ccccc2COc2ccccc2)cc1 61997277 QIAFHFOOCFSASH-UHFFFAOYSA-N 397.496 4.143 0 40 GIAB Cc1noc(C)c1CNc1ccc(NC(=O)[C@H]2CCCO2)cc1C(F)(F)F 63468373 CJUVRRNLALTIMR-MRXNPFEDSA-N 383.370 4.040 0 40 GIAB CC(C)Cn1ccc2c(NC(=O)[C@H](C)N3Cc4ccccc4C3=O)cccc21 70666513 WNOFHLHAWGUVBN-INIZCTEOSA-N 375.472 4.280 0 40 GIAB biogenic COc1cc(C)ccc1CN1CCC[C@H]1c1cccc(Nc2cnccn2)n1 72375728 TUWGNKZONCILCD-IBGZPJMESA-N 375.476 4.269 0 40 GIAB CCn1ncc(CN2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)c1C 72376056 OVBWOZOZSGZAGS-LJQANCHMSA-N 390.535 4.433 0 40 GIAB c1ccc(CNCCOc2ccccc2OCCNCc2ccccc2)cc1 77272237 APTRCPMLVQGFQG-UHFFFAOYSA-N 376.500 4.024 0 40 GIAB in-vitro CCc1cc(=O)n2nc(N3CCc4c(Cl)cc(Cl)cc4[C@@H]3C)sc2n1 79096265 HZOBCMLDYROYNM-VIFPVBQESA-N 395.315 4.144 0 40 GIAB Cc1cc(C)nc(NNC(=O)C2(c3cccc(C(F)(F)F)c3)CCCC2)n1 84114509 NIOPMIDGXYEMPV-UHFFFAOYSA-N 378.398 4.067 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccc(Sc4nccn4C)cc3)[nH]c2c1 84331719 XWBLXGAYEPGWQV-UHFFFAOYSA-N 378.457 4.314 0 40 GIAB O=C1/C(=C/c2ccccc2)N=C(SC[C@@H]2CCCO2)N1c1ccc(F)cc1 84517636 NKSOFJKEXNNUME-UZNZLNSGSA-N 382.460 4.482 0 40 GIAB CC(C)c1nc(C2(NC(=O)c3ccn(-c4ccccc4Cl)n3)CCCC2)no1 89893585 WQIFMGSPVZYJSL-UHFFFAOYSA-N 399.882 4.231 0 40 GIAB O=C(/C=C/c1ccncn1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 95468151 LZYOBIIBVQFDED-SNAWJCMRSA-N 391.283 4.483 0 40 GIAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(Cc3cscn3)CC2)cc1 95989749 LPTWOUUDXJTPEN-UHFFFAOYSA-N 385.483 4.329 0 40 GIAB Fc1ccc(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 100757396 QDUXNYYNRFYEGY-DEPWHIHDSA-N 385.552 4.418 0 40 GIAB biogenic C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@@H]1CCCC[C@@H]1C 108318670 HWBFZRFLNVYRDS-ATZCPNFKSA-N 393.698 4.282 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1cc(C)ccc1C 219073168 UECWTGIRYVPSPW-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB COc1ccc([C@H](C)NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 223272355 SFQOMLLMZQORMO-HNNXBMFYSA-N 377.506 4.175 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223755300 RTFZZUVREVINLF-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225005085 VRQHGUXOYKVZCO-QHCPKHFHSA-N 390.483 4.473 0 40 GIAB Cc1cc(OCC(=O)NCC2(c3ccccc3)CCOCC2)cc(C)c1Cl 225281495 PGRAUBVGLNHTIX-UHFFFAOYSA-N 387.907 4.200 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 225488150 QRDWVSDNWRJRLZ-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@H](C)COc1ccccc1OC 225714692 XKNFDRWHKDTTLM-UTKZUKDTSA-N 397.515 4.315 0 40 GIAB COC(=O)c1cc(NC(=O)C2(OC)CCC(C)CC2)ccc1OCC(C)C 225810564 DOUCQOSVERMKTQ-UHFFFAOYSA-N 377.481 4.042 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 253617529 TVQDBRRFOFGWDS-XWRKIHDJSA-N 376.537 4.281 0 40 GIAB Cc1nc(C)c(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)s1 257340943 ZIFOWPAWKMCPOO-UFWNDYSESA-N 395.572 4.116 0 40 GIAB O=C(c1ccccc1Br)N1CCC[C@H](N2CCc3ccccc3C2)C1 408605831 GVSLXJQFBCTSEP-SFHVURJKSA-N 399.332 4.112 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)c1C 408666906 AFTSZSZKAYBZAM-QFIXIFRTSA-N 388.467 4.257 0 40 GIAB Cc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)sc2c1 408736741 GSKKKQBUCRWZNC-KRWDZBQOSA-N 395.484 4.344 0 40 GIAB CSc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409109628 IISLZHHJMNJEBS-SFHVURJKSA-N 395.480 4.474 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@@H]2CCO[C@@H](c3nccn3C)C2)cc1Cl 574609908 QWGVNWXTXVKGNZ-IAQYHMDHSA-N 383.279 4.077 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(NC(=O)N2Cc3ccc(OC)cc3C2)c(C)c1 585090825 PGDSMLOHHNMVBJ-OAHLLOKOSA-N 381.476 4.080 0 40 GIAB CC(C)(C)C(=O)NC[C@H]1CCCN(C(=O)c2cc(C3CC3)nc3ccccc23)C1 602813578 GUEFQNOXHIVOKB-MRXNPFEDSA-N 393.531 4.127 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](c3ccsc3)c3ccco3)c(=O)oc12 670473347 NHDBZRAJVXJPPN-INIZCTEOSA-N 395.436 4.018 0 40 GIAB O=S(=O)(c1ccccc1)N1CCC(c2ccc(Br)cc2)CC1 1251119387 ZJVAIWYYZJHENE-UHFFFAOYSA-N 380.307 4.017 0 40 GIAB Cc1ccccc1OC[C@@H](O)CN1CCC(c2nc3ccccc3s2)CC1 2631335 GLWSPULZWIRYTR-SFHVURJKSA-N 382.529 4.224 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c1C 907386 QNWKMDHFKUGZAL-LHSJRXKWSA-N 382.533 4.394 0 40 GIAB COc1ccc(CN(C)C(=O)c2csc(-c3ccc(F)cc3)n2)cc1OC 32744525 CKPSQQZNOMXLLS-UHFFFAOYSA-N 386.448 4.239 0 40 GIAB O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1ccc(-n2cccc2)cc1 46619786 QNWGVFQFWDVYBR-UHFFFAOYSA-N 385.423 4.253 0 40 GIAB CC1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 4847721 FMNPOIVANULNOZ-FQEVSTJZSA-N 399.901 4.335 0 40 GIAB COCCN(C(=O)/C=C/c1ccccc1)c1nnc(-c2ccc(C)cc2)s1 4880558 QXJUIXAXELCRPY-JLHYYAGUSA-N 379.485 4.206 0 40 GIAB Cc1n[nH]c2c1[C@H](c1ccc(OCc3ccccc3)cc1)S[C@H](C)C(=O)N2 6678676 KPGHTTADVZYSAZ-KUHUBIRLSA-N 379.485 4.460 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 6888893 BQLZRVFRCSIGMP-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB Cc1ccccc1CNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10314682 WMAJQJPTJUEXSI-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33578720 PFSOCEAHSVYFHK-CABCVRRESA-N 394.858 4.021 0 40 GIAB biogenic CCSCc1ccnc(NC(=O)c2cc(S(=O)(=O)CC)ccc2Cl)c1 97022450 ZFYBEQMDOQQYQG-UHFFFAOYSA-N 398.937 4.034 0 40 GIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(OC2CCCC2)c1 23057248 CEFDLEFHRVGNSZ-IBGZPJMESA-N 386.517 4.463 0 40 GIAB CSc1ncc(C(=O)OCc2nc3ccccc3o2)n1-c1ccc(F)cc1 23263376 IMMLLVCXDLOGQM-UHFFFAOYSA-N 383.404 4.232 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104745750 IQLOGDPAOUVLFL-JIYIMXKPSA-N 398.528 4.042 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)c(C)c1 101027541 XHLBOAOLNLRFDC-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB c1ccc(-c2nc(N3CCN(Cc4cccnc4)CC3)nc3ccccc23)cc1 12558032 VVYIJWNPTVPVJA-UHFFFAOYSA-N 381.483 4.014 0 40 GIAB C[C@@H](NC(=O)CC1CCCCC1)c1cc(O)n2nc(-c3cccs3)cc2n1 100730003 NWYZKJNWQGDSJS-CYBMUJFWSA-N 384.505 4.311 0 40 GIAB CC(C)(C)c1nc(CSc2nnc(COc3ccccc3Cl)o2)no1 24843617 AMCGBZRIIUFKJJ-UHFFFAOYSA-N 380.857 4.275 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl 1389854 UWKCCGLCUNPGSC-INIZCTEOSA-N 396.796 4.489 0 40 GIAB COc1cc(C)c(NC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1OC 25061419 FCYIOBLGKZCRAP-UHFFFAOYSA-N 399.472 4.345 0 40 GIAB COc1cccc(N2C(=O)c3cc(C)nc(SCc4ccccc4)c3C2=O)c1 1405640 RDAIKOYTOYJTFS-UHFFFAOYSA-N 390.464 4.492 0 40 GIAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)c1ccc(Br)cc1 1439918 ATRSKYSBLQZBOX-JTQLQIEISA-N 390.262 4.258 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccnc1Sc1ccccc1)c1cccs1 25664387 WWUADCDVPDYYNV-QGZVFWFLSA-N 383.542 4.327 0 40 GIAB CC(C)CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25720930 JNVOBNGGSSLKGU-UHFFFAOYSA-N 382.533 4.258 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[C@H](C)c2ccc(F)c(F)c2)c1C 57392026 QDAGJCGCGPQLKF-DGCLKSJQSA-N 378.419 4.008 0 40 GIAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@H]1CCCc2ccccc21 12687914 PSVLNHKMMKURIP-INIZCTEOSA-N 397.525 4.193 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)NCCC(c1ccccc1)c1ccccc1 26685446 LPFNRMKJGSYZPK-UHFFFAOYSA-N 387.405 4.240 0 40 GIAB COc1ccc(CNC(=O)[C@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cn1 44775446 GDQPWOOQJWVTGT-HOTGVXAUSA-N 379.485 4.066 0 40 GIAB Cc1cc(C)c(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1 3324800 ABHCFTKKJIDCDL-UHFFFAOYSA-N 395.528 4.360 0 40 GIAB Cc1ccccc1[C@@H]1CC(=O)N(CN2CCC[C@H](c3nc4ccccc4o3)C2)C1 58175412 OBOFGLUVINSUBG-RBUKOAKNSA-N 389.499 4.289 0 40 GIAB CC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1 58203448 DGOKTJHLTXBVRZ-UHFFFAOYSA-N 385.407 4.164 0 40 GIAB CCC(=O)N(c1nnc(SCc2cn3cc(Cl)ccc3n2)s1)C1CC1 23329255 CUFBCZYPUHUUOA-UHFFFAOYSA-N 393.925 4.037 0 40 GIAB CCCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 12776170 UBGLWARLINTFSK-MRXNPFEDSA-N 395.528 4.009 0 40 GIAB Cc1cc2oc(C(=O)Nc3ccnn3Cc3cccs3)cc(=O)c2cc1Cl 28404881 SFCXNOUSDPQMRZ-UHFFFAOYSA-N 399.859 4.313 0 40 GIAB CSc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1 12764108 RAHFLDLSVMKYGT-UHFFFAOYSA-N 395.503 4.494 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)c(C)c2)c(OC)c1 12765584 DFTJBUXUENIPCG-IBGZPJMESA-N 389.879 4.408 0 40 GIAB CC(=O)Nc1ccc(O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1 12740213 SORGKJYMBJJZDE-LLVKDONJSA-N 380.416 4.366 0 40 GIAB CCCc1nc2sc3c(NCCCO)nc(SC)nc3c2c2c1CCC2 2428068 PSTKCLPLXVZIFW-UHFFFAOYSA-N 388.562 4.197 0 40 GIAB O=S(=O)(c1ccc(F)cc1F)N1CCC[C@@H]1c1nc2ccccc2s1 12971308 XVCYDDGUBRNMHX-CQSZACIVSA-N 380.441 4.100 0 40 GIAB COc1ccc([C@@H](NCC(=O)N(Cc2ccco2)CC(F)(F)F)C(C)C)cc1 49586927 RPXJCUZBEYFRIX-IBGZPJMESA-N 398.425 4.166 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3CCSC)cc1OC 5163210 QZEZNFGDZGNBOB-LAUBAEHRSA-N 384.501 4.327 0 40 GIAB CN1C(=O)[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 4311434 ZZDDZLUSSSJRHQ-URXFXBBRSA-N 381.435 4.060 0 40 GIAB COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1 4354839 SEGLVJFLHQLQFN-UHFFFAOYSA-N 393.878 4.441 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 8767794 AIQLOUADTMAXFU-LBPRGKRZSA-N 386.238 4.218 0 40 GIAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1cccc(Br)c1 5248915 GIDTUUXFBGRCAB-UHFFFAOYSA-N 397.685 4.105 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(C(F)(F)F)cc1 8721214 OPQXOOFAXSXQRW-GFCCVEGCSA-N 380.366 4.306 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NC2CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 5352422 OEOFVDWIHQRXPN-MRXNPFEDSA-N 391.467 4.047 0 40 GIAB Cc1ccc(CNC(=O)CCN2C(=O)S/C(=C/c3cccc(C)c3)C2=O)cc1 6404526 DFJCTLXXIMRYKB-CPNJWEJPSA-N 394.496 4.046 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1 14233698 DOGFHZGLOYIOMR-UHFFFAOYSA-N 379.416 4.228 0 40 GIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1 6706700 GSIUZBDRHJIEKA-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB CCN1CCN(Cc2c(-c3ccccc3)nc3ccc(Cl)cc3c2O)CC1 19793408 DQBPXUQAWQEZEQ-UHFFFAOYSA-N 381.907 4.398 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)c2c[nH]c3c(CC)cccc23)cc1OC 5837642 ZJFITHHXRXTIMX-UHFFFAOYSA-N 381.428 4.177 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@H]1c1nc2ccccc2s1 5949209 RQCOSVHWBUMRCJ-HNNXBMFYSA-N 378.906 4.476 0 40 GIAB CCc1nn(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=S)n1-n1cccc1 16806963 JHYPPRYVFZDNJN-UHFFFAOYSA-N 396.303 4.035 0 40 GIAB C[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc2c(c1)CCCC2 8267901 TZJAYOXJPGJZEL-VLIAUNLRSA-N 380.513 4.246 0 40 GIAB O=C1C[C@H](c2cc(Br)ccc2F)c2c(-c3ccccc3)n[nH]c2N1 9421297 MDMFHCZDEBCATQ-CYBMUJFWSA-N 386.224 4.452 0 40 GIAB COc1ccccc1CN(C)C[C@H](O)COC(c1ccccc1)c1ccccc1 9579362 BGCUUEBDJLPSOI-QHCPKHFHSA-N 391.511 4.294 0 40 GIAB CCc1sc(C(=O)N2CCC[C@@H](c3n[nH]c(-c4ccccc4)n3)C2)cc1C 95993294 XSMWBQRXHZGKPN-MRXNPFEDSA-N 380.517 4.424 0 40 GIAB Cc1ccc(NC(=O)Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1 95955903 ADOAADHWJGAXLO-UHFFFAOYSA-N 376.243 4.457 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(CC(=O)N2CCOc3cc(F)ccc32)c1 95983603 MQXMZDCVAHJDGG-UHFFFAOYSA-N 386.423 4.141 0 40 GIAB COc1cc(C)ccc1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95951189 WCAKEZOEGHADFC-UHFFFAOYSA-N 377.322 4.325 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCc2[nH]c3ccccc3c2C1 9956290 DLNCLWUYTQQWDK-UHFFFAOYSA-N 379.485 4.085 0 40 GIAB O=C(C[C@@H]1OCCc2ccsc21)Nc1c2c(nn1-c1ccccc1)CCC2 89853246 FNKVVHACFKVJIF-SFHVURJKSA-N 379.485 4.065 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306126676 FBTCYLCNTZBDIT-KRWDZBQOSA-N 390.418 4.148 0 40 GIAB COCCn1cnc2c1C1(CCN(Cc3ccsc3)CC1)Oc1ccccc1-2 306133455 MLYKKONBFOUYJG-UHFFFAOYSA-N 395.528 4.142 0 40 GIAB c1cc([C@@H]2CCCN2Cc2ccc3[nH]ccc3c2)nc(Nc2nccs2)n1 72378112 HFOQQJLOXARVLI-SFHVURJKSA-N 376.489 4.495 0 40 GIAB O=C(c1ccc(=O)[nH]c1)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349906 MSSLYMMIFMMRMU-QGZVFWFLSA-N 393.874 4.110 0 40 GIAB CN1c2ccc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccccc2S1(=O)=O 33088645 UNLJFBMFXADNGG-UHFFFAOYSA-N 398.871 4.398 0 40 GIAB C=Cc1ccc(Cn2c(=O)n3nc(-c4ccccc4)nc3c3ccccc32)cc1 64977834 UROBUXSAUSTENZ-UHFFFAOYSA-N 378.435 4.403 0 40 GIAB CC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 40139382 PCYABQLVYSPLMP-NRFANRHFSA-N 387.439 4.391 0 40 GIAB C[C@@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)c1ccc(F)cc1 48324156 DTHDSPSZAOKBKT-PBHICJAKSA-N 376.501 4.050 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 222380963 GJMCNBKZALUNNX-IBGZPJMESA-N 394.559 4.388 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c2cccnc12 225875880 WPVUTFJCAIQOQR-UHFFFAOYSA-N 380.419 4.069 0 40 GIAB Cc1cccc(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)c1C 225738681 ZQTTWUGIFCZNIH-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 224047252 QRXXITUKMMBMQE-HKWRFOASSA-N 376.412 4.088 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)c1 225693631 MUIHWSYTPBFIBP-LJQANCHMSA-N 398.522 4.175 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1 225153774 IIOQNFMCCNWQIO-ZDUSSCGKSA-N 386.473 4.059 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)C1 225050370 OQJZRGGPFNLVOM-OAHLLOKOSA-N 395.528 4.084 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@H](C)COc1ccc(OC)cc1 223026235 GHJZNFZSJPTLIQ-QRWLVFNGSA-N 391.895 4.398 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 225200117 DUAVFUYOPMXLFH-SFHVURJKSA-N 384.495 4.010 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224146968 LBLFNZMMELAIKW-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB O=C(NCCc1ccccc1)c1cc2c(s1)CCN2C(=O)c1ccc(F)cc1 96146801 XMBPLYFURWTXKS-UHFFFAOYSA-N 394.471 4.063 0 40 GIAB Cc1nc(-c2ccccn2)nc(N2CCC3(CC2)OCCc2ccsc23)c1C 538706801 SHXZMQMOHDICAM-UHFFFAOYSA-N 392.528 4.285 0 40 GIAB O=C(c1ccccn1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257257139 KOFLAYVWEBWCFM-INIZCTEOSA-N 381.863 4.334 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 72341380 TZDUSANRGDOADB-OLMNGRFOSA-N 394.510 4.066 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2cccc(C)c2)sc2c1CC[C@@H](C)C2 643630 INCGUBCQRQTOTG-CQSZACIVSA-N 387.501 4.376 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2ccc3cccnc3n2)CC1 655265888 OQQGCMWIHRNGTF-UHFFFAOYSA-N 386.377 4.063 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCC(=O)Nc1cccc(Cl)c1C 12769220 KVTQVDIHTDADJB-UHFFFAOYSA-N 385.826 4.013 0 40 GIAB Cc1nn(-c2nc3ccccc3o2)c(O)c1Cc1ccc(Br)cc1 14607871 GNSAKBVLILRNHO-UHFFFAOYSA-N 384.233 4.381 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1c1n[nH]cc1-c1cc(C)no1 19121056 STWMZMQJIVCKCR-HNNXBMFYSA-N 386.839 4.012 0 40 GIAB Cc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)c1 19235062 OBPCUZHNKXYEJF-FKBYEOEOSA-N 380.557 4.283 0 40 GIAB COc1cccc2ccc(CN3CC[C@@H](c4nc(-c5cccs5)no4)C3)nc12 19568407 VXFQPCJUECEKSY-OAHLLOKOSA-N 392.484 4.344 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCCn2nc(C)cc2C)cc1 19574210 CGECFXGJBPSPQG-DVKRWUGUSA-N 395.547 4.377 0 40 GIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)ccc21 153351847 RJMIAIYLSCKULX-UHFFFAOYSA-N 386.517 4.218 0 40 GIAB O=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1cccc(C(F)(F)F)c1 2559313 JSFDDBHYBAIRAX-UHFFFAOYSA-N 378.137 4.369 0 40 GIAB COC[C@@H]1CN(Cc2ccsc2)CC12CCN(Cc1cccs1)CC2 247820584 CVZUWZKLKBAFLE-SFHVURJKSA-N 376.591 4.170 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)c1 4077837 LOMQMXJCOLJQBM-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB COCCCNC(=O)CSc1[nH]c(-c2ccccc2)nc1-c1ccc(C)cc1 4927850 RNKUKHMQXDRIQS-UHFFFAOYSA-N 395.528 4.297 0 40 GIAB CCc1ccc2nc(N(CCCN(C)C)C(=O)Cc3ccccc3)sc2c1 5122329 LWVDQUYVNZKIDV-UHFFFAOYSA-N 381.545 4.386 0 40 GIAB O=C(Nc1ccccc1)Nc1nc(C(=O)NCCCc2ccccc2)cs1 9317203 GSTMPIQHNJCGQO-UHFFFAOYSA-N 380.473 4.150 0 40 GIAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(Cl)cccc3s2)on1 12422320 AFYZIJQMXUCNIQ-LLVKDONJSA-N 377.853 4.072 0 40 GIAB CNC(=O)c1ccccc1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 12416950 ULJVRJPVVBTJIB-UHFFFAOYSA-N 397.434 4.016 0 40 GIAB COCCN1C(=O)c2c(c(C)nn2-c2ccccc2)[C@@H]1c1ccc(Cl)cc1 15106029 ISYSEULXYUGALK-IBGZPJMESA-N 381.863 4.026 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 206635981 DSOKKTVCROGYDQ-AWEZNQCLSA-N 386.452 4.026 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCS[C@H](c3ccccc3F)CC2)c(C)c1 219149826 BOUSGIPSTRUUJB-SFHVURJKSA-N 379.522 4.311 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(SC3CCCC3)cc2)cc1 40072096 OLKUIBLOCPCUON-UHFFFAOYSA-N 375.515 4.377 0 40 GIAB C[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NCc1ccco1 40159301 ZMGIRYNYJUYAGF-HNNXBMFYSA-N 381.501 4.141 0 40 GIAB c1ccc2c(Nc3cnn(C[C@H]4CCCO4)c3)nc(-c3ccsc3)nc2c1 40139268 IMSMYZSYAIRMFS-MRXNPFEDSA-N 377.473 4.477 0 40 GIAB O[C@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 20218831 PXRQAJQMGGXGBO-GOSISDBHSA-N 384.829 4.214 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 873460 LSTMQIWNKPAGES-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC[C@@H](O)C4)n3n2)cc1 1341207 XHOXYKWKOQYXBK-HXUWFJFHSA-N 384.483 4.333 0 40 GIAB COc1cccc(CN2C(=O)[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 1381837 REHRJNWSWYCNIP-KRWDZBQOSA-N 386.451 4.277 0 40 GIAB CCOC(=O)c1c(COc2ccc(NC(C)=O)cc2)oc2ccc(OC)cc12 1442607 DPWRAWRSENOEBI-UHFFFAOYSA-N 383.400 4.156 0 40 GIAB Clc1ccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c(Cl)c1 2394949 PGIYBUKCUDNGJJ-UHFFFAOYSA-N 395.253 4.496 0 40 GIAB O=C(CCC1CCCC1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2 2456754 LIXPXFNUOMLNRU-SANMLTNESA-N 391.924 4.197 0 40 GIAB CCCn1nc(C(=O)Nc2ccc(SC(F)F)cc2)c2ccccc2c1=O 3361055 ZWQJIZCMSYYYCP-UHFFFAOYSA-N 389.427 4.374 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1 3582160 GIHCYUNNNHPTRH-QGZVFWFLSA-N 384.439 4.340 0 40 GIAB C[C@@H]1Oc2ccccc2C=C1/C=C/[C@]12NC(=O)CCN1c1ccccc1C2(C)C 3999953 AVPZXSGAQAKXEK-WULNPPCFSA-N 386.495 4.421 0 40 GIAB biogenic CCOc1ccccc1C(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC 4033136 WBKSVDODKDMWOM-UHFFFAOYSA-N 388.427 4.056 0 40 GIAB COc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(F)cc32)cc1OC 4129888 CVALJEOQRIBRQS-UHFFFAOYSA-N 393.393 4.416 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1 4248643 IEOSMJIAZJKOHE-UHFFFAOYSA-N 394.500 4.178 0 40 GIAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)Cc2ccccc2)cc1 4816447 LGBBZGKRTLVRNR-UHFFFAOYSA-N 383.455 4.144 0 40 GIAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccc(Cl)cc1Cl 5241688 IVHBSOBHNSMZSN-UHFFFAOYSA-N 394.254 4.043 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)cc1 5270569 DWUROYZOGURWDY-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 5453005 LJANCVWHUPCOEB-OXHGWOFKSA-N 381.472 4.383 0 40 GIAB COc1ccc(OC)c(NC(=O)COc2ccc(C3SCCS3)cc2)c1 5584272 UHNWIYWBMKNSQI-UHFFFAOYSA-N 391.514 4.200 0 40 GIAB C[C@@H]1CC(C)(C)N(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c2ccccc21 5625707 JSQRDUGIOLUOMG-CQSZACIVSA-N 393.512 4.334 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)cc1 6672558 RTBYARJDJNRPNW-UHFFFAOYSA-N 385.427 4.066 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)O)ccc1Cl 6882878 WYMMAUDEIJJAIS-FPYGCLRLSA-N 395.267 4.218 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1ccc(OC)cc1 7294609 HWSNGKCIRUYTHB-UHFFFAOYSA-N 379.503 4.227 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccc(OC)cc1 7299231 XPWPSSMGVXPVLN-OAHLLOKOSA-N 396.516 4.017 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cccc(Cl)c3)n2)c1 7759797 BVFKDDIDGTXDGY-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cccc(Cl)c1 7797806 SFMFAOBCNOOTRV-UHFFFAOYSA-N 385.880 4.059 0 40 GIAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 8273438 HEPPVCRPZSYTAJ-UHFFFAOYSA-N 383.879 4.299 0 40 GIAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8475179 LOJOKRLBVWCTLN-UHFFFAOYSA-N 390.826 4.194 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1 8961285 SGIPWHOOJNEEQE-UHFFFAOYSA-N 394.452 4.462 0 40 GIAB CC(C)Cc1cc(-c2nn3c(COc4ccc(Cl)cc4)nnc3s2)[nH]n1 8992721 LMUGZFQUTOCNTK-UHFFFAOYSA-N 388.884 4.007 0 40 GIAB COc1cc(C(=O)NCCOc2ccc3ccccc3c2)cc(Cl)c1OC 10993233 FETSHLYRDYXXHC-UHFFFAOYSA-N 385.847 4.319 0 40 GIAB CCc1ccc(-c2n[nH]c(SCCCc3nc(-c4cccnc4)no3)n2)cc1 11008698 ZVSUDAFCMQIONE-UHFFFAOYSA-N 392.488 4.204 0 40 GIAB COc1ccc(C2(O)CCN(C[C@@H](O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12292278 XHDIMGDNDJKRIS-JOCHJYFZSA-N 383.532 4.010 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCCC3)c2c1 12437952 OUXYDUUTJNYIFY-UHFFFAOYSA-N 396.512 4.293 0 40 GIAB CCCCCn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 12538681 VSOHWGMYOQORIL-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(C)c1 12758263 IGKSQIPXIVZBDU-UHFFFAOYSA-N 392.908 4.193 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cccc(Br)c3)o2)cs1 12776495 QDUOZZMLZRREKT-UHFFFAOYSA-N 377.263 4.404 0 40 GIAB CCCCN(C)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 12802770 PZGIEKGIAYSKII-UHFFFAOYSA-N 386.926 4.074 0 40 GIAB COc1cc(CN(C)C(=O)c2ccc3c(c2)CCCC3)ccc1OC(F)F 12814215 FFRYTDDCYHPPFI-UHFFFAOYSA-N 375.415 4.448 0 40 GIAB COc1ccc([C@@H](CNC(=O)N2CCCc3cc(C)ccc32)N2CCCC2)cc1 12909609 ZTFXKLQPRMHHMJ-HSZRJFAPSA-N 393.531 4.303 0 40 GIAB CSc1cccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 12989278 MTGLYDRIBCNLRQ-LJQANCHMSA-N 398.528 4.345 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 14739544 FCZZXYPUFJQHDX-UHFFFAOYSA-N 394.924 4.031 0 40 GIAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)NC1CCCC1 16724969 AHPOEZRGXBGAFT-QMMMGPOBSA-N 395.834 4.003 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3cccc(-c4cccc(F)c4)c3)no2)cnn1C 19554159 MLURKRHMERQFNZ-UHFFFAOYSA-N 376.391 4.442 0 40 GIAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OC 19922756 QBTJMUWELQKVON-UHFFFAOYSA-N 382.273 4.328 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(C)C)c(Cl)c2)cc1 20040248 QWEBQBINFMLEAR-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 20152189 ASWQXCCZODFOBN-UHFFFAOYSA-N 390.464 4.487 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(C)c2C)CC1 20462134 HGDKSQSPRWHPMX-FQEVSTJZSA-N 386.923 4.463 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)o1 21545423 MRZKCXOZGCCCRP-UHFFFAOYSA-N 395.484 4.207 0 40 GIAB CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCCCC3)c(O)n2n1 22853029 NZFFBJHGUJMTMI-OAHLLOKOSA-N 376.913 4.288 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)NCc3ccc(Br)s3)c2)cs1 25474091 SXGCGPZMAHHOEU-UHFFFAOYSA-N 382.308 4.201 0 40 GIAB Cc1ccc([C@@H](NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c2ccccc2)cc1 25904081 CKIIEBBZXKRXLH-REWPJTCUSA-N 388.442 4.466 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ncccc3C)ccc2C)c1 27651650 FWYAVWZPTUNVRE-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB CCCn1c(NC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C)nc2ccccc21 28235139 XRHSALOBWCHXGR-GFCCVEGCSA-N 393.413 4.245 0 40 GIAB C[C@@H](N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(Cl)cc1Cl 30282941 PRXSLNLPJIDJFU-AUUYWEPGSA-N 393.314 4.244 0 40 GIAB O=C([C@H]1CCCCN1C(=O)c1cccs1)N1CC=C(c2ccccc2)CC1 31111335 GEFBPQIPDCIDOL-LJQANCHMSA-N 380.513 4.059 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)Nc3cccc(N4CCOC4=O)c3)s2)o1 31368151 PUYLMZBCWHAHTI-UHFFFAOYSA-N 383.429 4.229 0 40 GIAB CCN(CC)[C@@H](CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl 32862317 SMRIMHYHEHSTHA-KRWDZBQOSA-N 389.883 4.273 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCSc1ccc(C)c(C)c1 36874553 XQOSOIBSFBIYES-JOCHJYFZSA-N 394.540 4.476 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1Cc1ccco1)c1ccc2ccccc2c1 45679723 NQCUWRNJLINOPC-OAHLLOKOSA-N 392.484 4.042 0 40 GIAB CC1=NN(c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)cc2)CC1 45765131 UJMPDHKRVXDUSV-UHFFFAOYSA-N 390.487 4.151 0 40 GIAB COc1ccccc1NC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 48362553 YZUGZZULVCHBEZ-UHFFFAOYSA-N 393.418 4.408 0 40 GIAB Cc1cc(C)c(NC(=O)CNCc2cc(Cl)c3c(c2)OCCCO3)c(C)c1 57281230 OXWVWAWXZZBHEJ-UHFFFAOYSA-N 388.895 4.155 0 40 GIAB COc1ccc(CN(Cc2ccccc2Cl)Cc2nnnn2C(C)(C)C)cc1 57614085 RYXLCVFVEBPDQY-UHFFFAOYSA-N 399.926 4.293 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)Nc1ccccc1N1CCCCC1 57854234 QOIHKTJGPDKZDZ-UHFFFAOYSA-N 392.503 4.347 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1 70461379 FSIUDARHXZIORG-JTQLQIEISA-N 391.210 4.239 0 40 GIAB COc1ccc([C@H]2SC(C)=Nc3c2c(O)nn3C(C)C)c(OC)c1OC 71285006 LMBLUCTXPXQIBO-MRXNPFEDSA-N 377.466 4.082 0 40 GIAB C[C@H](C(=O)Nc1nc2ccccc2s1)N1CCC(Sc2ccccn2)CC1 72308941 GARFVTABUZVQJM-CQSZACIVSA-N 398.557 4.275 0 40 GIAB O=C(c1cnccn1)N1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349227 GAUKXOIMPDUKRL-KRWDZBQOSA-N 392.890 4.136 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cccc(-c3cccc(OC)c3)n2)C1 72350280 KYIAYFCABUXDPE-LJQANCHMSA-N 376.504 4.353 0 40 GIAB CCc1nnc(Nc2cncc([C@H]3CCCN3Cc3cccc(C)c3)n2)s1 72376318 QJBIRERNUMAXPL-QGZVFWFLSA-N 380.521 4.280 0 40 GIAB O=C(c1ccccc1Br)N1CCC(CSC2=NCCS2)CC1 77101457 CILWMRVTLQDPTG-UHFFFAOYSA-N 399.379 4.137 0 40 GIAB COc1ccc(CNC(=O)NC[C@](C)(O)c2ccc(-c3ccccc3)cc2)cc1 77184433 ZIRFNTDTUARCTN-DEOSSOPVSA-N 390.483 4.069 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3cccs3)c2[C@@H]1c1ccc(F)cc1 85408590 QQBVCQFTILETBG-IBGZPJMESA-N 385.464 4.249 0 40 GIAB Cc1nn(C)c(C)c1CCN[C@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C 89505828 ZTLMRNFGONXOHT-APWZRJJASA-N 392.588 4.127 0 40 GIAB CN(CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)cn1 95954611 NQFUVGQVUFVSSU-UHFFFAOYSA-N 391.862 4.149 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3ncoc3C(C)C)n2)cc1 95956646 NYJUYWRKPLJRGS-LBPRGKRZSA-N 398.488 4.371 0 40 GIAB Cc1ccc(CN2CCC(c3nc4ccc(N5CCCC5)cn4n3)CC2)s1 96038271 SCGQMILWHXACAO-UHFFFAOYSA-N 381.549 4.079 0 40 GIAB Fc1cccc(-c2ccc3nc(C4CCN(Cc5ccccn5)CC4)nn3c2)c1 96155765 DIDMTTBQXIPWPC-UHFFFAOYSA-N 387.462 4.310 0 40 GIAB COCCn1ccc2ccc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)cc21 96232078 URZMNHVNBFJJGV-NRFANRHFSA-N 390.487 4.291 0 40 GIAB CCCc1ccc(C(=O)N2CCc3c(CN4CCCC4)nn(C(C)C)c3C2)cc1 96255944 QVLZGTIDGSUXRF-UHFFFAOYSA-N 394.563 4.211 0 40 GIAB CCCS(=O)(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2CC)cc1 102751250 JXRDAIFYECHCJQ-QGZVFWFLSA-N 392.546 4.049 0 40 GIAB Cc1ccc(SCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 219674586 MYDVNVOATZXKRB-AWEZNQCLSA-N 394.334 4.433 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 222461330 NPMNOGJCOZNEPN-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223186774 ACKAPQXSCQDKPC-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223741043 QQXIDZDAOGUWJS-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB CSc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 223746374 ANGVUQSWUZGYOC-UHFFFAOYSA-N 391.558 4.333 0 40 GIAB O=C(NCCSC1CCCC1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 224795501 TWYORCRDVPGBOL-QGZVFWFLSA-N 380.985 4.344 0 40 GIAB Cc1cc(NC(=S)NCCCc2ccc(F)cc2)ccc1N1CCCC1=O 225548528 YLXLFJDFKQFRHB-UHFFFAOYSA-N 385.508 4.180 0 40 GIAB Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)C1(c2cccs2)CCCC1 225582572 FCQMLXBVZLXAPS-UHFFFAOYSA-N 394.544 4.116 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225612240 FPZXERFFMVDAOV-PGRDOPGGSA-N 376.541 4.474 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1C 225791178 XPQLFAMPQJWRLF-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCC(C)CC2)ccc1OC(C)C 225810684 RWMRFQKFIFEOHD-UHFFFAOYSA-N 377.481 4.184 0 40 GIAB C[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@]1(CCNC1)O2 242548473 LMNXZAAGTRVLOB-ABOAMBILSA-N 377.569 4.272 0 40 GIAB O=C(c1ccsc1)N1C[C@@]2(CCN(Cc3ccsc3)C2)c2ncccc21 306138133 RPZRQRJTAJJQKA-FQEVSTJZSA-N 381.526 4.009 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)c1 408628764 XFTDIOSGJOHJLL-HNNXBMFYSA-N 383.517 4.201 0 40 GIAB CCn1c(SC(=O)c2cc(Br)ccc2O)nc2ccccc21 408692696 SHZPOXUYWOHDDN-UHFFFAOYSA-N 377.263 4.457 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C)c(C)c2)C1=O 409014745 YISRAEUMTVTQJH-BRFSQIRFSA-N 398.484 4.082 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)CCN(Cc2cccc(F)c2)C3=O)c1 585099771 OQTYAOZISLHLAT-UHFFFAOYSA-N 394.490 4.097 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1)[C@H]1CCCO1 46004629 XNAUHNATSAOUIH-ZWKOTPCHSA-N 385.489 4.235 0 40 GIAB COC(=O)[C@@H](C)CN(Cc1ccccc1)Cc1ncc(-c2ccc(OC)cc2)o1 60333811 QPKHIXMQBTWFRN-KRWDZBQOSA-N 394.471 4.162 0 40 GIAB CC1(C)[C@]2(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC[C@@]1(C)C(=O)O2 630646 SWKMHOXMQSEHBX-BJKOFHAPSA-N 377.484 4.337 0 40 GIAB Cn1nnnc1SCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 29990516 CHMMVZPCQIHWKG-UHFFFAOYSA-N 382.880 4.009 0 40 GIAB O=C(Nc1ccc(Br)cc1Br)c1ccc2c(c1)OCO2 1002784 RDXAOWACVAAJFO-UHFFFAOYSA-N 399.038 4.193 0 40 GIAB C[C@H](OC(=O)c1cc2ccc(F)cc2s1)C(=O)Nc1ccc(N(C)C)cc1 32739677 RMZWAHDPDATBBW-LBPRGKRZSA-N 386.448 4.290 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 1593227 PMVNUZPSIBFSHZ-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB CC(=O)c1cc(CCC(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)oc1C 32824232 KJUAVNSNLGDURX-LRYXAPPNSA-N 386.488 4.440 0 40 GIAB O=C(NC1CC1)[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1ccccc1 17892551 ADBDEZDJUVUUDW-CQSZACIVSA-N 393.299 4.148 0 40 GIAB COc1cc(C)c(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 6258889 VUBMRUKBIWNXEK-UHFFFAOYSA-N 398.503 4.068 0 40 GIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1 7929131 YADPIFYCJFONFJ-CQSZACIVSA-N 388.261 4.024 0 40 GIAB Cc1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2n1 12390761 RQGOYIZWNZMJEV-UHFFFAOYSA-N 392.846 4.219 0 40 GIAB O=C(NC1=NCCS1)c1cccnc1Sc1cccc(C(F)(F)F)c1 23028156 CIELFLOWJVLHRD-UHFFFAOYSA-N 383.420 4.084 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)c2)cs1 12585571 UQLYRGVAQXLHAA-UHFFFAOYSA-N 391.496 4.493 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1cc(SC)ccc1Cl)c1ccc(C)cc1 24980520 ZTOYSNKNHFFSEK-QGZVFWFLSA-N 377.893 4.405 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCc1cccc(Cl)c1 24987462 CEVNVENDPAFMON-UHFFFAOYSA-N 382.895 4.201 0 40 GIAB CCOCCCNc1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)s1 25831897 ULLHXMPKLWNRMO-LBPRGKRZSA-N 390.534 4.221 0 40 GIAB Nc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)ccc1Cl 3244877 OFIUSHAUXYODPY-UHFFFAOYSA-N 386.807 4.032 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3291442 XDMFHDFNPJXSFL-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB O=C1CN(C(=O)c2ccc(CN3CCCc4ccccc43)cc2)c2ccccc2N1 22513138 YXNDTAWEYGTDEG-UHFFFAOYSA-N 397.478 4.238 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 1941468 VXWNJXPDFCCOSE-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB CSc1ncc(C(=O)N2CC=C(c3ccc(O)cc3)CC2)n1-c1ccccc1 57940555 DZACXPXQFKRIBA-UHFFFAOYSA-N 391.496 4.229 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 25132109 XQJHSYLBMMRJSP-UHFFFAOYSA-N 381.350 4.324 0 40 GIAB CSc1cc2c(cc1NCC(=O)Nc1ccc(C)cc1Cl)OCCO2 58179833 WIVCBXGESBURPK-UHFFFAOYSA-N 378.881 4.192 0 40 GIAB O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1-c1ccccc1 22574819 TVUNZKVSFCPHNE-UHFFFAOYSA-N 377.532 4.242 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3nonc3-c3ccccc3)no2)cc1 27794021 BLNXGKPQMDHJSR-UHFFFAOYSA-N 376.372 4.043 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)c1cccc(OCc2ccccc2)c1 20144952 QYAVANWNNVHDKL-UHFFFAOYSA-N 377.396 4.225 0 40 GIAB Cc1ccc(-c2csc(=O)n2CC(=O)NCC2(c3ccccc3)CCC2)cc1 10373233 WQBPQWODODPMGK-UHFFFAOYSA-N 392.524 4.123 0 40 GIAB Clc1cccc(CNC2(Cc3cc(COc4ccccc4)on3)COC2)c1 67898145 WGCIGYOFQMIEJP-UHFFFAOYSA-N 384.863 4.008 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1F 10675221 UNPINCGNSGVHJS-UHFFFAOYSA-N 396.447 4.407 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 3370095 OXQLRWHGBGNNIH-UHFFFAOYSA-N 376.456 4.459 0 40 GIAB COc1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(OC)c1OC 12796001 ZQYNDQXXJCCVDH-UHFFFAOYSA-N 392.455 4.123 0 40 GIAB CCc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472193 OGHOXMGOEBCLBI-IAGOWNOFSA-N 398.308 4.332 0 40 GIAB O=C(OCC(=O)c1csc(N2CCCCC2)n1)c1cc(Cl)cc(Cl)c1 3426680 AGUFTHNBQDFVSA-UHFFFAOYSA-N 399.299 4.480 0 40 GIAB CCC(=O)Nc1ccc(CNC(=O)N2CCC(Cc3ccccc3)CC2)cc1 12984888 ZGAWRLIZQLNWSZ-UHFFFAOYSA-N 379.504 4.199 0 40 GIAB COC(=O)c1sccc1Oc1ccc(NS(=O)(=O)c2cccs2)cc1 3997569 KOMYESIKVCRIFI-UHFFFAOYSA-N 395.483 4.189 0 40 GIAB O=S(=O)(Nc1ccc(OCc2ccccc2F)cc1)c1ccc2c(c1)CCO2 64478402 NPBSBTHPSPUTDK-UHFFFAOYSA-N 399.443 4.140 0 40 GIAB COc1ccc(-c2nnc(SCCC(C)=O)n2CCc2ccccc2)cc1 5109226 VNMFBHAIDUTFJL-UHFFFAOYSA-N 381.501 4.268 0 40 GIAB O=C(Cc1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 408840986 FAGGPRITJSCQAI-CAPFRKAQSA-N 383.403 4.179 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2ccccc2o1 6356617 LHMORWPWEDIQSI-UHFFFAOYSA-N 378.457 4.442 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Sc2nc(-c3ccco3)nc3ccccc23)on1 14146329 NEVFTPPDVRQJPW-GFCCVEGCSA-N 380.429 4.306 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1 20486102 BFLIBIBCGFHCGA-HSZRJFAPSA-N 392.474 4.485 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cccc(F)c4)cc3)nn12 20609726 SUPSVWNILYBHOG-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB CCCCCOc1ccc([C@@H](O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 19314204 TXAXLUUOZDHBRR-BJKOFHAPSA-N 383.532 4.405 0 40 GIAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21 4734692 XTUHUHBELCEMSZ-XMMPIXPASA-N 396.446 4.475 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cc(F)cc(F)c2)n1)c1cc(F)cc(F)c1 5688667 XAFMIZJOUKOGGZ-UHFFFAOYSA-N 389.308 4.143 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc3c(s2)CC[C@H](C)C3)N2CCCC2)cc1 14701031 WKPNCKXXQVJSLT-OXJNMPFZSA-N 398.572 4.448 0 40 GIAB C[C@@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 6864625 YOWKNPWURDUDTH-LJQCHSNASA-N 395.499 4.144 0 40 GIAB c1ccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2N2CCCCC2)cc1 9112018 IOGBWRIWEGNWNZ-UHFFFAOYSA-N 394.500 4.279 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)[C@@H](C)Oc1cccc(C)c1 7304894 UPFPNCAHGLAJND-CQSZACIVSA-N 392.293 4.192 0 40 GIAB FC(F)Oc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nnnn21 15866381 UFSAEWCSLGUODU-KBPBESRZSA-N 377.782 4.074 0 40 GIAB O=C(CSc1nnnn1Cc1ccccc1)c1cc2cc(Cl)ccc2o1 9446223 PHVSEUIVRKXCKH-UHFFFAOYSA-N 384.848 4.096 0 40 GIAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCc2ccccc2C1 71326426 NGBOIQMMJYHUBB-UHFFFAOYSA-N 384.892 4.442 0 40 GIAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cc(OC)c1OC 7794136 IQNXHNLRYKCHMO-UHFFFAOYSA-N 398.381 4.050 0 40 GIAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(-c2ccc(F)cc2)s1 8340762 HEDSYXIAADHWEO-UHFFFAOYSA-N 383.444 4.298 0 40 GIAB Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1 19900167 CNENETYRNFEUAE-UHFFFAOYSA-N 379.729 4.420 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)c2c(c1)OCCCO2 9657860 AKAWSSUJGZNXLM-UHFFFAOYSA-N 387.848 4.272 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(C)c1 9646301 QCPGIAAUOLBNMP-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB Cc1c([C@@H](C)NC(=O)/C=C/c2c(F)cccc2F)cnn1-c1ccc(F)cc1 84044839 AHPJQLWSPDVILL-OCHBPSSRSA-N 385.389 4.489 0 40 GIAB CCCOc1ccc(C(=O)NCC2([C@@H](C)CCO)CCC2)cc1OCCC 95463259 BQVAWCDEEAOTQH-KRWDZBQOSA-N 377.525 4.183 0 40 GIAB CCc1ccc(-c2cc3c(=O)n(C[C@@H](O)c4ccc(Cl)cc4)ccn3n2)cc1 98212939 BOVWJRNQBMGDSS-OAQYLSRUSA-N 393.874 4.112 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O 36612946 YTAQORRMQHRTNQ-MEDZEMRRSA-N 378.516 4.345 0 40 GIAB Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2)no1 32759157 IKWRQOACKUKLLS-UHFFFAOYSA-N 392.436 4.480 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N3CCCCCC3)nc2)cc1 72216652 RWGIUUWKZFWEQC-NRFANRHFSA-N 399.560 4.296 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)cc1 36748786 MNZWUDYXPXBHOB-JOCHJYFZSA-N 375.472 4.307 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccc(F)cc2)n1 72357937 FVJFOHNACRCFBG-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72358708 JQPCWTLDYAWQAW-KRWDZBQOSA-N 378.863 4.212 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)c(C)c2)sc2c1CCCC2 72414569 XERPUKAZXHVMPQ-UHFFFAOYSA-N 393.530 4.221 0 40 GIAB O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1cccc(Nc2ncccn2)c1 48375146 CYEOYIGIIWUPLO-FQEVSTJZSA-N 390.443 4.030 0 40 GIAB COc1cccc(Cc2cccc(C3CCN(C(=O)c4cccnc4)CC3)n2)c1 72349119 JLERRNKZSWIIPG-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB COc1ccc(OCc2cc(C(=O)NCc3ccc(F)cc3)ccc2OC)cc1 224272904 ODWUPJNCAJALSV-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3cc(C)cc(C)c3)CC2)cc1 224094528 RTOUYCZAYDUFEM-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1nc(-c2ccccc2Cl)no1 222802645 LTKFSACHZNJFKY-UHFFFAOYSA-N 399.878 4.383 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 222568211 BRPIHHOYRJMWBM-NZQKXSOJSA-N 394.559 4.384 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)cc1 225477399 UKFCMGVDUDEFRM-LJQANCHMSA-N 398.572 4.337 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224697400 LPTOLHJBDAWVBP-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cn1 225919317 WZTGHOZPNQURKV-UHFFFAOYSA-N 390.867 4.213 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224149979 SQIQONGHXWEZLX-IBGZPJMESA-N 396.597 4.182 0 40 GIAB COc1ccc(NC(=S)NCc2ccc(-n3ccnc3C)cc2)cc1Cl 225457032 TZOZXPHOHMSXBH-UHFFFAOYSA-N 386.908 4.329 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccccc2F)c(OC)c1 225611833 FKFJJJUCKNYPRA-UHFFFAOYSA-N 394.537 4.453 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2cccs2)CC1 77099782 FEOBNRKOIJCXIE-UHFFFAOYSA-N 375.437 4.335 0 40 GIAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c1 222719183 NZTWNPLNPVEJDU-UHFFFAOYSA-N 399.468 4.134 0 40 GIAB Cc1ccc(NC(=O)c2ccnn2-c2ccc3ccc(-c4cccnc4)cn23)cn1 96037986 PPISTQLWXJRPLK-UHFFFAOYSA-N 394.438 4.143 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1cc(F)ccc1Cl 98212623 NCBMDYSLMLNZJW-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)s1 257269904 MRXJNAVCEFHUEA-QGZVFWFLSA-N 381.501 4.359 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)CC1 257201379 AHLVVJIOGJCVHJ-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1ncoc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257233464 GPJIXRJZPODPFP-OAHLLOKOSA-N 385.851 4.235 0 40 GIAB NC(=O)/C=C\c1cc(Br)c(-c2ccc(Br)cc2F)o1 352066470 BDDKWCQWGFJOGL-RQOWECAXSA-N 389.018 4.109 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@@H]2N1c1ccc(F)cc1 1615154634 GHLYUOOYFVFFLQ-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c1 936354 IHLMIXUITOOLBC-ACCUITESSA-N 383.444 4.313 0 40 GIAB Cc1cc2c(o1)CCc1sc(N(C)C(=O)CCn3ncc4ccccc43)nc1-2 12145102 MXTFUQMQOTXOIF-UHFFFAOYSA-N 392.484 4.213 0 40 GIAB Cc1cc(CNC(=O)c2nn3c(C)cc(C)nc3c2Cl)c2[nH]c(C)c(C)c2c1 12203572 OOQJHGKRHDYIMN-UHFFFAOYSA-N 395.894 4.336 0 40 GIAB Cc1ccc(C(=O)NCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 12775137 KVXZYGWRKILSLV-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nc(/C=C/c3cccs3)n[nH]2)on1 14334945 LENKNVGAISBIHZ-VOTSOKGWSA-N 389.506 4.053 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1 14896013 MDCURHDPXGYKLI-UHFFFAOYSA-N 382.847 4.251 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 15002595 UCZMJGSKGLKUSI-ZDUSSCGKSA-N 384.357 4.249 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)CC1CCCC1 19017486 RDJLBXHCSRVCHI-ZDXQCDESSA-N 382.548 4.352 0 40 GIAB COc1ccc([C@@H](O)CN2CCC[C@@H]2c2ccc(C)c(C)c2)cc1NC(C)=O 19213881 GIHPYDWTDXJDAB-YADHBBJMSA-N 382.504 4.141 0 40 GIAB Cc1nn(C)cc1-c1cc(C(=O)Nc2ccc3nc(C(C)C)sc3c2)on1 19584112 HQQBPCUKYZHESP-UHFFFAOYSA-N 381.461 4.369 0 40 GIAB CC(C)Oc1ccc(C(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cn1 1888901101 ITYBEXAXJWUIGX-UHFFFAOYSA-N 378.476 4.039 0 40 GIAB CCCn1ncc(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 2037977984 DKFAIPMMNNNTBR-QHCPKHFHSA-N 398.526 4.404 0 40 GIAB Cc1nc(C)c(CN2CC[C@@H](COc3ccc4nc(C(C)(C)C)cn4n3)C2)s1 2087044529 CVLJFWLMLHLHCC-MRXNPFEDSA-N 399.564 4.001 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc(F)cc2)o1 4275967 WJRQMIAQZLMETP-UHFFFAOYSA-N 382.178 4.200 0 40 GIAB CC(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1 4583531 RMIKKTZMGKGQMM-UHFFFAOYSA-N 393.512 4.078 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(F)cc3)ccc21 8958896 ADIJNCYRNONZNK-UHFFFAOYSA-N 384.451 4.169 0 40 GIAB O=C(NCC1(c2ccsc2)CCOCC1)c1cc(Br)cs1 952986450 MXCATUPVHIURBN-UHFFFAOYSA-N 386.336 4.050 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cc2N1 40018313 LJRUEDUPHJAINL-UHFFFAOYSA-N 396.468 4.415 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1ccc(Oc2cnccn2)cc1 40107174 ZDJVYASXBPZPIL-UHFFFAOYSA-N 378.413 4.167 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1 20738323 RFUHPBDGYZRQMI-QGZVFWFLSA-N 398.369 4.008 0 40 GIAB CC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1 2319363 CCEYCFHUDXNHDC-UHFFFAOYSA-N 389.367 4.174 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1F 2339918 PEMRECYQDOXLMT-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC1CCCC1 2664881 HPUGTDCITJSMBG-UHFFFAOYSA-N 388.467 4.426 0 40 GIAB CCOC(=O)Nc1ccc2c(CN3c4ccccc4C[C@H]3C)cc(=O)oc2c1 3393494 ASMLNCYGKUIMJR-CQSZACIVSA-N 378.428 4.313 0 40 GIAB Cc1ccccc1OCc1nn(CN2CCCC2)c(=S)n1-c1ccccc1 4628747 GEDKJSBFCHOUSH-UHFFFAOYSA-N 380.517 4.344 0 40 GIAB CC(C)[C@@H]1Cc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)CO1 4903781 RSWYAHGXUGTFCL-HNNXBMFYSA-N 386.542 4.461 0 40 GIAB COc1ccc([C@H](C)NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1 4965344 MMRGLXMTJGQDSA-HNNXBMFYSA-N 395.528 4.399 0 40 GIAB COc1cc2c(cc1OC)[C@@H](CC1=CCN3CCC4=C(C=CCC4)[C@@H]3C1)NCC2 4972682 VNXARYBCEIRABX-PKTZIBPZSA-N 392.543 4.332 0 40 GIAB COc1ccc(-c2nc(CSc3nnnn3-c3ccccc3)cs2)cc1 5042745 KLFNYICYSDZYJB-UHFFFAOYSA-N 381.486 4.087 0 40 GIAB CCOC(=O)c1c(NC(=S)NC(C)=O)sc2c1CC[C@@H](C(C)(C)CC)C2 5614595 KUZAJNCMBIQONS-GFCCVEGCSA-N 396.578 4.299 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccsc2)NC(=S)N1 5861868 YQFJXIASXVQAJG-AWEZNQCLSA-N 397.447 4.198 0 40 GIAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CCC1CCCC1 5980945 OVLMDYKJXYOYQG-UHFFFAOYSA-N 387.432 4.062 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c1 6812333 LXVXKTJCJGBBKU-QGZVFWFLSA-N 379.460 4.250 0 40 GIAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](/C(Br)=C/c2ccccc2)N1 6829387 UHPNTMYGICEKTN-QDYVCHOCSA-N 397.272 4.244 0 40 GIAB COCCNc1nc(-c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cs1 7843522 MGGJAAKDLWHYCW-INIZCTEOSA-N 399.516 4.127 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(CN2CCCC2)cc1 7923721 QTCLXKMOWBIWMA-UHFFFAOYSA-N 376.422 4.160 0 40 GIAB CC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 7928818 YZBATRSKNLFZSU-ZDUSSCGKSA-N 392.238 4.155 0 40 GIAB C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1Br 8305831 MCMKHQKWKPRETP-VIFPVBQESA-N 382.641 4.322 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)[C@H](C)Oc1ccc(C)cc1 8323823 RPZMWYIWUWXISO-AWEZNQCLSA-N 392.293 4.192 0 40 GIAB CC[C@@H](Oc1ccccc1)c1nn2c(Cc3ccc(OC)cc3)nnc2s1 8392985 PIPXBUONONYENU-QGZVFWFLSA-N 380.473 4.315 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 8489800 XAOISFWXNNZDDV-CQSZACIVSA-N 394.500 4.273 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C)s2)c1 8504961 QUMQZVRRNUTJOO-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB Cc1ccc(C(C)C)c(OCCn2c(SCC(N)=O)nc3ccccc32)c1 8715505 AALVHBVMWRIISA-UHFFFAOYSA-N 383.517 4.125 0 40 GIAB CCCCOc1cccc(-c2nnc(Nc3ccc(N4CCOCC4)cc3)[nH]2)c1 8928348 UWQQMVHKIFVTJQ-UHFFFAOYSA-N 393.491 4.231 0 40 GIAB COc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc(Cl)c1OC 9901335 JJOFESXMXXKXCU-BQYQJAHWSA-N 396.874 4.437 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 10510208 IYSCJBUIWAHJOV-RTBURBONSA-N 390.405 4.284 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1cccc2c1CCCC2 11654232 BQHZBXFRDCSOAU-UHFFFAOYSA-N 376.504 4.344 0 40 GIAB CC(C)(C)Nc1c([C@H]2CCCN(C(=O)c3cscn3)C2)nc2ccccn12 12088129 KDCMZQLWFYKBHH-AWEZNQCLSA-N 383.521 4.021 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCC(C)CC3)cc2)cc1OC 12551779 RTWCVRRZMRGBOT-QGZVFWFLSA-N 397.519 4.379 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc3c(C)cc(C)c(C)c3[nH]2)c(C)c1 12893077 ORTIZJMADCJSLG-UHFFFAOYSA-N 377.488 4.387 0 40 GIAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cnccn1 12912712 VOMKQLXYEFYFIO-UHFFFAOYSA-N 386.436 4.083 0 40 GIAB CCc1ccc([C@@H](CNc2cnn(-c3ccccc3)c(=O)c2Cl)N(C)C)cc1 13097256 ZEASCBDEVAUHII-HXUWFJFHSA-N 396.922 4.163 0 40 GIAB Cc1cc(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c(C)n1C1CC1 14168355 IVSAGGOFETVADC-UHFFFAOYSA-N 385.939 4.488 0 40 GIAB C[C@@H]1CCc2ccccc2N1C(=O)c1ccc(Cn2nnc3ccccc32)cc1 14170643 OLGBRAUCAVWNIX-QGZVFWFLSA-N 382.467 4.461 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC(F)F)c(OC)c2)cc1 15567454 JQDNWOQCHYONOW-MRXNPFEDSA-N 377.387 4.283 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cccc(Cl)c3)ccc21 17286873 PTQWFABIWWTVEF-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB CC(=O)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 19017013 HNNOTFXNESEPLQ-QGZVFWFLSA-N 391.450 4.147 0 40 GIAB C[C@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1ccc(F)cc1F 19575475 DOZQBADYTKEQBV-SNVBAGLBSA-N 383.320 4.152 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20495242 CHZOZBGHFMPZPF-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc2sc3ccccc3n12 20882517 BSAJHZYQLJKMBH-QWHCGFSZSA-N 394.525 4.402 0 40 GIAB Oc1c([C@@H](c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12 22610051 YMELEISHTHTXSF-GOSISDBHSA-N 394.500 4.134 0 40 GIAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 22626555 NVFLBRRDKKIXGB-MMPTUQATSA-N 392.475 4.150 0 40 GIAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 22802642 HGYLIOFBWRZKMI-AWEZNQCLSA-N 388.924 4.330 0 40 GIAB O=S(=O)(c1cc(Cl)ccc1Cl)N(Cc1cccnc1)Cc1ccco1 22844680 XEBDKKPBQRPINN-UHFFFAOYSA-N 397.283 4.373 0 40 GIAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCOCC1 23182252 RQRIRWUJWZDVMS-DYVFJYSZSA-N 395.981 4.150 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C 24875497 BPKPEARWBMSZFO-CYBMUJFWSA-N 387.530 4.040 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3nnc(CC(C)C)s3)s2)cc1 25445414 CWPFISSYAZRHPI-UHFFFAOYSA-N 388.518 4.429 0 40 GIAB Cc1ccc(C(=O)N[C@@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cn1 29319913 AGLPSEQGLYSTGQ-ZDUSSCGKSA-N 388.393 4.394 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1CCn2cccc2[C@@H]1c1ccccc1 30588860 XAQOPVFEOOEHSR-QFIPXVFZSA-N 379.891 4.494 0 40 GIAB O=C(CCCc1cccs1)Nc1cccc(S(=O)(=O)C2CCCC2)c1 31983995 HQHYICPKCLOMJR-UHFFFAOYSA-N 377.531 4.426 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccc(C(F)(F)F)cn1 32903181 BZHLUJCWNLMQHE-UHFFFAOYSA-N 383.757 4.133 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)c2sccc2-c2ccccc2)c1 32964246 JJJKQSNZZUVNHH-UHFFFAOYSA-N 380.469 4.134 0 40 GIAB CC(C)c1nnc(NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)s1 35291424 RGBLKUGDQANJSG-LBPRGKRZSA-N 387.534 4.126 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CN2CCCC2)cc1 38831613 PJZCIGPVYLSWEO-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB CC(C)[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)NC1CCCC1 42975928 UEUXMJYXYWKTIR-ZDUSSCGKSA-N 387.336 4.212 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)c3cc(-c4ccco4)[nH]n3)cn2)c1 48301989 KMJVEZNRUHVERD-UHFFFAOYSA-N 388.427 4.404 0 40 GIAB C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N(Cc1nccn1C)C1CC1 48374390 OQVVWXJXRFBCTO-LLVKDONJSA-N 384.332 4.399 0 40 GIAB CC(C)(C)C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(F)cc1 49388194 ZSWMXBIWFCTTQG-IBGZPJMESA-N 391.508 4.278 0 40 GIAB O=C(COC(=O)c1ccc(F)c(Cl)c1)Nc1ccc(C(F)(F)F)cc1 51354076 XIHSUXKIEIBGNB-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(c2ccc(F)cc2)CC1 58160704 SEMIPNLCWJIVAF-KRWDZBQOSA-N 377.463 4.128 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)c(Cl)c1 59294607 GZYXZVKXIZWZOT-UHFFFAOYSA-N 376.894 4.088 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN(C)Cc3cnccn3)cc2)c1 72308267 ZYCYUMOUURQOQM-UHFFFAOYSA-N 392.528 4.315 0 40 GIAB COc1ccc(C2(CNC(=O)c3nc(C)sc3C(C)C)CCOCC2)cc1 72325438 OYJKGBWAARAMAI-UHFFFAOYSA-N 388.533 4.062 0 40 GIAB biogenic O=C(COC(=O)c1cc(F)ccc1Cl)Nc1ccccc1C(F)(F)F 72330093 GGCICLCWYPKDOF-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CNc1ncccc1CN1CCC[C@@H]1c1cccc(Cc2cccc(OC)c2)n1 72358224 BGAWZMNNCKVFKY-HSZRJFAPSA-N 388.515 4.455 0 40 GIAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1 82086468 NFMPWVUHRXHINK-UHFFFAOYSA-N 395.362 4.192 0 40 GIAB Cc1nc(CNC(=O)C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cs1 84274773 KBSWWZBMGSZIAK-HXUWFJFHSA-N 376.485 4.075 0 40 GIAB O=C(NC[C@@H](O)c1ccccc1C(F)(F)F)N[C@H]1CCSc2ccccc21 84579042 BQZUIINSPWGXNS-JKSUJKDBSA-N 396.434 4.275 0 40 GIAB CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1 84653988 OGEBRHQLRGFBNV-UHFFFAOYSA-N 396.514 4.362 0 40 GIAB in-vitro O=C(NC1CCCCC1)c1cc2cc(Br)cc(Cl)c2oc1=O 95471149 FKLWEWPRPPBKOT-UHFFFAOYSA-N 384.657 4.271 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2C[C@@H](N(C)C)Cc3ccccc32)cc1 96003685 SEFQHWMYVNLZLZ-NRFANRHFSA-N 391.515 4.363 0 40 GIAB C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(Sc2ccc(Cl)cc2)o1 96012407 XPAAYKNJEAYROX-UKRRQHHQSA-N 376.909 4.393 0 40 GIAB O=C(N1CC(c2nc(-c3ccco3)no2)C1)C1(c2ccc(Cl)cc2)CCCC1 96024266 CVKGNHRBMXYYRV-UHFFFAOYSA-N 397.862 4.421 0 40 GIAB COCCNC(=O)c1cc2ccc(-c3cccc(Cl)c3)cn2c1-c1cocn1 96155479 PEQLLFKJLLCJFM-UHFFFAOYSA-N 395.846 4.291 0 40 GIAB COc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(C)cc1 100425279 OVEGSTOOOHBNLL-NHCUHLMSSA-N 378.516 4.319 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3C)C2=O)cc1 102749220 NTWYOLBMNRGCRN-RJGXRXQPSA-N 398.462 4.355 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]1C1CCC1 102876647 JRTQYXVTAXWENR-OAQYLSRUSA-N 383.513 4.065 0 40 GIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(Cl)cc1 105093606 LODZCJJDQZZJFP-HNNXBMFYSA-N 393.295 4.097 0 40 GIAB COCCn1nc(C)c(NC(=O)c2ccc(-c3ccc(OC)cc3)cc2F)c1C 175175461 KIYCQLWKZZHBPB-UHFFFAOYSA-N 397.450 4.213 0 40 GIAB Cc1cc(OCC(=O)N[C@@H](C)CCc2ccccc2)ccc1Br 218824433 XUWWSVZIAUJKIO-HNNXBMFYSA-N 376.294 4.274 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCS[C@H](c2ccccc2F)CC1 219150830 DSFXNQOLTGOFBN-ZDUSSCGKSA-N 391.942 4.410 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 222454695 QJARJGMNIYGYNW-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 222996477 HKBHAKSRBZQDJP-IBGZPJMESA-N 398.572 4.421 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 223062871 ICLNQRQKWCUBHP-NHCUHLMSSA-N 398.576 4.397 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223141543 ODXSLMQYHVFYFB-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c(C)c1 224685479 VIAOIXVDPVKQGA-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225092645 FAHICYPFDWUHHR-PMACEKPBSA-N 380.532 4.178 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2Cl)c1 225200519 VVCHWHKJZWSRBT-AWEZNQCLSA-N 394.924 4.224 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C 225383284 GHRGSJJTXTXZFV-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1cc(OC)c2nc(NN)sc2c1 226314159 GJORNFDSVGQMIF-UHFFFAOYSA-N 394.456 4.005 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@@](O)(c2ccoc2)c2cccs2)cc1 253471936 GRERKGYBDGRVRP-OAQYLSRUSA-N 385.485 4.186 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)c1 408628765 XFTDIOSGJOHJLL-OAHLLOKOSA-N 383.517 4.201 0 40 GIAB O=C(O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1 408988709 IZAFFUVVPGCDNB-UHFFFAOYSA-N 384.457 4.186 0 40 GIAB Cc1c(NC(=O)N[C@@H](C)[C@H](C)c2ccccc2)nnn1Cc1ccccc1F 516196209 RAPIEECEOZQINQ-GJZGRUSLSA-N 381.455 4.088 0 40 GIAB C[C@@H](c1cccc2ccccc12)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 518582792 WMPNNZKJSJMWHP-KRWDZBQOSA-N 388.467 4.088 0 40 GIAB CN(C(=O)NCc1cc(C(N)=O)co1)[C@@H](c1ccc(Cl)cc1)C1CCCC1 541764022 KBHAMEDRZHGYBB-GOSISDBHSA-N 389.883 4.105 0 40 GIAB CCN(C(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)[C@H]1CCOC(C)(C)C1 585085380 ZTMKEHPFSWLOFW-INIZCTEOSA-N 386.517 4.165 0 40 GIAB Cc1cc(OC[C@]2(O)CCCN(Cc3nccs3)CC2)cc(C)c1Cl 2037911987 ARLSSVGAHSNYDY-IBGZPJMESA-N 380.941 4.209 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@H]2C[C@@H]1OCC1CC1 2332242773 PGXRZADOQUHVMB-MXNKGDRCSA-N 394.519 4.102 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1CC 907605 HDFCHXLLVCXIHY-UHFFFAOYSA-N 395.532 4.216 0 40 GIAB O=C(NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918483 RDUJPXFLUNCDIC-BBRMVZONSA-N 390.365 4.066 0 40 GIAB Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1 1018186 XUOXGUGEXKXLSA-UHFFFAOYSA-N 376.420 4.153 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O 1144124 YCOIDVQPCWCPIP-YVLHZVERSA-N 391.489 4.117 0 40 GIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccccc2)cc1 2313816 UNYCMZIYIDXCQK-JTHBVZDNSA-N 386.451 4.428 0 40 GIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1)c1ccccc1 2449585 PMBBXIBQBPEYBI-HNNXBMFYSA-N 383.473 4.355 0 40 GIAB S=C(Nc1ccccc1)NC(Cl)(Cl)NC(=S)Nc1ccccc1 3214591 YPUKXDSLOALGAF-UHFFFAOYSA-N 385.345 4.049 0 40 GIAB CCOc1ccc(CC(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1 4120333 GZOFDEVMEZVRPO-UHFFFAOYSA-N 382.529 4.376 0 40 GIAB CCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 4134137 JGUMGPHGLJNBRO-UHFFFAOYSA-N 385.558 4.103 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccncc1 4161394 OGXLYMVAVRORDT-UHFFFAOYSA-N 385.468 4.010 0 40 GIAB CCCCCCOc1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1OC 4185777 WXVDDHAWMPBXPL-UHFFFAOYSA-N 396.484 4.145 0 40 GIAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(C(C)(C)C)cc2)co1 4251325 KMIMCERESCFDLX-UHFFFAOYSA-N 398.484 4.182 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1 4816762 BQAKIIOXZALYQH-NHCUHLMSSA-N 390.487 4.463 0 40 GIAB O=C(O[C@@H](C(=O)NCCc1ccccc1)c1ccc(F)cc1)c1cccs1 4901771 XEOFXLYZEPUCMH-LJQANCHMSA-N 383.444 4.144 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)COc2ccccc2C(N)=O)c2ccccc21 5427776 MWVAGCIVKUWPEO-UHFFFAOYSA-N 384.435 4.206 0 40 GIAB Cc1cc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2c(C)cccc12 5582973 HEJXPEMWNDVRSY-UHFFFAOYSA-N 378.453 4.158 0 40 GIAB COc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 5615129 ANYDTCBIIKGSFK-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB O=C(CSc1nnnn1-c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 5795687 HAKCFYZHMJTLJE-UHFFFAOYSA-N 390.443 4.443 0 40 GIAB COc1ccc2[nH]c(SCC(=O)Nc3nc4c(C)cccc4s3)nc2c1 5907004 CBXOUPPGUPEDLR-UHFFFAOYSA-N 384.486 4.220 0 40 GIAB COCCCNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 6126478 RLTJDNDWPTZNDE-UHFFFAOYSA-N 399.288 4.431 0 40 GIAB Clc1cccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)c1 6738863 CDDXPQNDTNPVDS-HNNXBMFYSA-N 379.851 4.189 0 40 GIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1ccc(N2CCCC2)cc1 7219807 BJASZCKKGNJJEM-UHFFFAOYSA-N 384.501 4.179 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(OC(F)F)cc1 7987825 FZFWQRADFPAVJJ-VIFPVBQESA-N 381.360 4.050 0 40 GIAB COc1cc(C(=O)NCCC2=CCCCC2)ccc1OCc1c(C)noc1C 7990597 TWIKIROTTWOZER-UHFFFAOYSA-N 384.476 4.499 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)sc2c1CCCC2 8041645 RZAKOQUJDDJVME-CQSZACIVSA-N 387.501 4.436 0 40 GIAB CCCn1c(SCc2nc(-c3ccccc3)no2)nc2ccccc2c1=O 8195427 IHHHHIZQUPDYMS-UHFFFAOYSA-N 378.457 4.149 0 40 GIAB Cc1c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)oc2ccccc12 8272468 GOXDLFNPACRWKQ-UHFFFAOYSA-N 393.468 4.440 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cc(C)ccc1C 8369977 GZKOZOCVJAHMPN-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(F)cc1 8410256 RMHJDUDOTZVGCZ-UHFFFAOYSA-N 387.480 4.407 0 40 GIAB COc1ccc(C(=O)CCNc2ccc(C(=O)NC3CCCCC3)cc2)cc1 8783565 UHDXRQXSQLAIKA-UHFFFAOYSA-N 380.488 4.443 0 40 GIAB CCOc1ccc2oc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c(C)c2c1 9377452 FAPUOBFZUXICTM-GOSISDBHSA-N 382.460 4.300 0 40 GIAB CN(C)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3)n2)cc1 9573636 WYFMTZMDINSUTF-UHFFFAOYSA-N 395.488 4.034 0 40 GIAB COc1ccc2cc(CNC(=O)/C=C/c3ccc(-n4ccnc4)cc3)ccc2c1 9760684 FQWSYXZTLJVCFT-VZUCSPMQSA-N 383.451 4.364 0 40 GIAB O=C(NCc1ccccc1Cl)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9835117 VROBMCNQBZUPNU-INIZCTEOSA-N 391.298 4.162 0 40 GIAB CC(C)[C@H](NC(=O)NCC1(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 10496796 BYTUMFUWFPCGQY-NRFANRHFSA-N 380.488 4.186 0 40 GIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1 12799157 GCIZHKNHNRKXCA-KRWDZBQOSA-N 388.514 4.221 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3OCc3ccc(F)cc3)cc12 12859515 ZEFKWMZLJWUULQ-UHFFFAOYSA-N 390.418 4.247 0 40 GIAB CCc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12977702 YHZLDKXEYKPKKR-IOFSEFHDSA-N 380.532 4.395 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1 13849618 WKYMPHRHRWSUKE-OAHLLOKOSA-N 396.516 4.248 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCC2)o1 15860440 QCEXUZCFQFCMTM-IBGZPJMESA-N 379.460 4.200 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(COc2ccccc2)cc1 16010869 DUNNMZMYWJJXBH-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB CC(C)c1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)cc1 16705172 CWQYLIKYQANAMV-UHFFFAOYSA-N 381.545 4.401 0 40 GIAB Fc1ccccc1CCNCc1cn(Cc2ccccc2)nc1-c1cccnc1 17317857 LQMMBZICVFBMAV-UHFFFAOYSA-N 386.474 4.465 0 40 GIAB CCCCOC(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)cc1 17450232 AWKSPKDLDJAIAC-UHFFFAOYSA-N 386.473 4.224 0 40 GIAB Cc1csc(=O)n1CCSc1nnc(-c2ccccc2)n1-c1ccccc1 18032705 BTEGAOFKRZKFST-UHFFFAOYSA-N 394.525 4.258 0 40 GIAB COc1cc(C2SCCS2)ccc1OC(=O)c1ccc(NC(C)=O)cc1 18698960 XEZHWJISBAKXIL-UHFFFAOYSA-N 389.498 4.351 0 40 GIAB O=C(C[C@@H]1CCCCO1)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19341742 DITFZAMMVBQQON-AWEZNQCLSA-N 395.425 4.247 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccccc2-c2ccc(C)cc2)(C(=O)NC)C1 19501236 MABTUXPAGNCBFY-VWLOTQADSA-N 392.543 4.359 0 40 GIAB CCc1ccc(-c2[nH]nc3nc(-c4ccc(O)c(OC)c4)cc(C(=O)O)c23)cc1 20492355 CCQASZSXFIKMKM-UHFFFAOYSA-N 389.411 4.267 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(Cl)cc1 21600946 VXPBHYCALIEPIZ-INIZCTEOSA-N 378.234 4.385 0 40 GIAB Cc1cc(C(=O)CCC(=O)NCc2ccccc2CN2CCCC2)c(C)s1 21962592 WUSDFYALXUOHBC-UHFFFAOYSA-N 384.545 4.240 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](C)n2cc(C)nc2C)sc2c1CC[C@H](C)C2 24762312 FSXMNEHSJGMBFW-WCQYABFASA-N 389.521 4.063 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3ccccc3o2)N2CCCCC2)cc1 28288901 AUNZDMBGQJYUOA-FQEVSTJZSA-N 390.483 4.058 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cc(F)ccc1F)CC(O)=N2 32097251 CVXZAGNTAPFLFL-LLVKDONJSA-N 375.766 4.026 0 40 GIAB FC(F)(F)c1cccc(N2CCN(Cc3nc(-c4cccs4)no3)CC2)c1 32679074 OPJZGIAWAZLRGZ-UHFFFAOYSA-N 394.422 4.139 0 40 GIAB CCc1ccccc1NC(=O)CN1CCC(Cn2c(C)nc3ccccc32)CC1 38488537 GLVTZEPLHNCTHQ-UHFFFAOYSA-N 390.531 4.258 0 40 GIAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1ccc(SC(F)(F)F)cc1 40069810 VNLRHYWTTGBDCZ-XHDPSFHLSA-N 394.418 4.306 0 40 GIAB Cc1nc2nc(S[C@H](C)C(=O)Nc3ccccc3C(C)C)nn2c(C)c1C 40119202 JUBSSZGKDSKLFS-OAHLLOKOSA-N 383.521 4.292 0 40 GIAB O=C(NCc1ccc(Br)cc1)c1cc(-c2ccc(Cl)cc2)[nH]n1 40478417 WOXZELZMBPMRCO-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB Cc1csc(C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c1 42379282 YQHCXRFZZLNBGX-UHFFFAOYSA-N 375.500 4.135 0 40 GIAB CC1(C)C[C@@H](NC(=O)C2CCN(Cc3ccccc3)CC2)c2ccccc2O1 44918324 OADQGKMRWGZJFF-OAQYLSRUSA-N 378.516 4.317 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nccnc2N2CCC[C@H](C)C2)c(C)c1 49005877 IRKBUARXJJDRJH-AWEZNQCLSA-N 384.549 4.369 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCN(c3cccc(Cl)c3)CC2)n1 57381139 YNTUZLZLGVHSKC-UHFFFAOYSA-N 398.894 4.111 0 40 GIAB Cc1cccc(NC(=O)N2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)c1 58307363 GOKSNUYTMJDQSO-CMDGGOBGSA-N 383.879 4.038 0 40 GIAB CCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(CC)cc3)cc2s1 59294039 GZMSOLFPZYXQAG-UHFFFAOYSA-N 383.473 4.225 0 40 GIAB Cc1ccc(-n2nc(-c3nc(-c4ccccc4)no3)c3ccccc3c2=O)cc1 64949580 BAYGKIRNLUNZIO-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2cccc(C(F)(F)F)c2)cc1 67197914 KUPIQJFBZFZWSR-UHFFFAOYSA-N 379.378 4.302 0 40 GIAB CC(C)Cc1nnc(NC(=O)Cn2ccc3cc(Br)ccc32)s1 71281202 OPAOXZWLZJJYGT-UHFFFAOYSA-N 393.310 4.093 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(Cc3ccccn3)C2)n1 72345977 IWVPEOKCDLJTRC-MRXNPFEDSA-N 379.895 4.154 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@]21C(=O)N(C)c2cc(Cl)cc(Cl)c21 79474228 ZGIUKUSZALFDQX-KRWDZBQOSA-N 379.247 4.025 0 40 GIAB COc1cccc(-c2nc(C(=O)N3CCC[C@H]3c3ccc[nH]3)cs2)c1OC 89471499 WTYIUCAOTOPSIZ-INIZCTEOSA-N 383.473 4.133 0 40 GIAB O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCO[C@@]2(CCc3ccccc32)C1 89858060 JKRPJWWBWGZDBP-IBGZPJMESA-N 379.353 4.159 0 40 GIAB O=C(NC1CCCCC1)NC1CCN(Cc2cnc(C3CCCC3)s2)CC1 92481051 ZRFFMKGEMTYPEP-UHFFFAOYSA-N 390.597 4.397 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)C(C)(C)[C@@H](O)c2cccc(O)c2)cc1 95443954 JKRHBRRNPGBZLG-BTYIYWSLSA-N 399.487 4.147 0 40 GIAB C[C@H](OC(=O)[C@H](c1ccccc1F)N1CCOCC1)c1cnc2ccccc2c1 95468944 BOODONZNEBRUFR-AOMKIAJQSA-N 394.446 4.052 0 40 GIAB CN(C)c1ncc(-c2cc(C(=O)Nc3cccc(Cl)c3)n(CC3CC3)c2)cn1 96037634 BDCVEIQNNMPXLN-UHFFFAOYSA-N 395.894 4.327 0 40 GIAB C[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1 100391304 SVVQWTYCSSDGFR-XPGWFJOJSA-N 377.440 4.284 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2ccccc2F)C[C@@H](c2ccccc2O)C1 102599434 UUWAJXAXECHIRE-ODXCJYRJSA-N 376.391 4.188 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(O)CCCC1=N2 102665363 IJJUOINZXBGTSG-KRWDZBQOSA-N 386.477 4.079 0 40 GIAB O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CCC(n2ccnn2)CC1 206938507 GDQSXEVKKWAUGO-UHFFFAOYSA-N 394.450 4.006 0 40 GIAB COC(=O)c1cn(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc12 222607530 BSGZGXJFQKARDG-UHFFFAOYSA-N 398.267 4.113 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 222859252 KKQYJAAQSKFJKI-KGLIPLIRSA-N 382.352 4.288 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 222995095 NJNPHVWOYWZXFC-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(C)=O 223543750 RIOLPNLMXOOWFH-QFIPXVFZSA-N 382.504 4.091 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224154571 MOIRJEJTIICSKD-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 225264904 BCQNXQZBRVDCCD-GFCCVEGCSA-N 384.423 4.468 0 40 GIAB COc1ccc2cc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)ccc2c1 225516437 MINYRGGBVGJHIA-UHFFFAOYSA-N 375.877 4.323 0 40 GIAB C[C@@H](O)c1ccc(CCNC(=O)c2cc(Br)ccc2Cl)s1 225687795 VPDQSPYXHVDFLR-SECBINFHSA-N 388.714 4.190 0 40 GIAB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225702900 BLTPWVBGNXBOGL-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc3c(c2)OCO3)cc1OCC 225749796 FMXBQMWRYQOSAL-CYBMUJFWSA-N 388.489 4.260 0 40 GIAB Cn1cncc1C1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CC1 257302321 SCMCXWPNCIQDCC-UHFFFAOYSA-N 375.472 4.165 0 40 GIAB CCC1CCC(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)CC1 408706919 FDLNZAULYBJSRR-ROKHWSDSSA-N 383.319 4.431 0 40 GIAB Cc1nc(-c2noc([C@@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)n2)co1 564280767 NEBJUHOQFDCIQT-MRXNPFEDSA-N 398.422 4.125 0 40 GIAB Cc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 635442382 VDRUPYKJGXKTKU-INIZCTEOSA-N 390.365 4.389 0 40 GIAB O=C(C[C@@H]1C=CCC1)N1CC[C@]2(C1)CN(C(=O)C[C@@H]1C=CCC1)c1ccccc12 653913708 YFBNBAOHZYAICH-FHAGJXEFSA-N 390.527 4.216 0 40 GIAB CN(CC1=CCCOC1)C(=O)N[C@H]1CCC[C@H]1c1cccc(C(F)(F)F)c1 664879233 ZJHDXFKCYLCFSN-ROUUACIJSA-N 382.426 4.330 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)Nc1ccc(F)c(-n2nnnc2C)c1 665960565 BXHSVCNWFKIRMK-GOSISDBHSA-N 394.454 4.096 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)cc1)c1ccc2ncsc2c1 1775966606 OUCGFFHYBNJWFB-GOSISDBHSA-N 380.494 4.488 0 40 GIAB COc1ncc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cn1 2037931552 IERONBNLEYCMNU-UHFFFAOYSA-N 396.535 4.195 0 40 GIAB CCOC(=O)COc1cc(NC(=O)c2ccc(OC)cc2)c(Cl)cc1Cl 1392319 KKMJLIQCPQTYRO-UHFFFAOYSA-N 398.242 4.196 0 40 GIAB Cc1cccc2cc3c(NC(=O)c4ccccc4Br)nn(C)c3nc12 2404098 FVOZJHILCTXQMF-UHFFFAOYSA-N 395.260 4.445 0 40 GIAB OCCOCCn1c(-c2ccccc2)nc(=S)c2c3c(sc21)CCCC3 2446807 JURFWWNQRGSSAF-UHFFFAOYSA-N 386.542 4.382 0 40 GIAB Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1 2930862 CIGGFRPDPSLZAT-UHFFFAOYSA-N 375.384 4.469 0 40 GIAB CC(=O)Nc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 3259433 BBHCWYOKSINRFA-LZYBPNLTSA-N 375.211 4.296 0 40 GIAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 3376957 FUMKZEWJWQXNDI-UHFFFAOYSA-N 384.432 4.362 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)N(C)C)cc1 3504415 AJKPLWBCFKHPAD-XMMPIXPASA-N 388.511 4.324 0 40 GIAB CN(C(=O)COc1ncnc2scc(-c3ccccc3)c12)c1ccccc1 3604616 HOYXVSDHKKWSLB-UHFFFAOYSA-N 375.453 4.400 0 40 GIAB COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2)cc1 3955982 YKJAJPZVMSZNKN-UHFFFAOYSA-N 378.516 4.214 0 40 GIAB COc1ccc(-c2nnc(Nc3nc4ccc(OC)cc4s3)o2)c(OC)c1 4137756 HJRRZPOYAGNPQZ-UHFFFAOYSA-N 384.417 4.116 0 40 GIAB CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccco3)sc2c1 4359442 JIFGHBJEYNHLHS-UHFFFAOYSA-N 387.505 4.277 0 40 GIAB CCOC(=O)COc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C 4586232 GXVOBOQDMLBGJS-UHFFFAOYSA-N 378.380 4.457 0 40 GIAB biogenic C[C@@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 5237953 UZQUGZDLEZHDGE-GFCCVEGCSA-N 385.876 4.210 0 40 GIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C/C=C/c1ccccc1 5334768 SGMSHFPIRPDBQO-ZFBAEGHFSA-N 382.463 4.390 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)CCc2ccccc2)o1 5435079 SPTGOEXXRXCUQE-INIZCTEOSA-N 381.501 4.275 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 5953223 AZSDBKRZOYQQAR-LSDHHAIUSA-N 399.468 4.197 0 40 GIAB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC 6655587 PYVRZPVJLQUPSK-NBVRZTHBSA-N 385.485 4.272 0 40 GIAB Cc1ccc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)nc1 6788851 IWCZBIIXLZZPBL-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB COc1ccc(NC(=O)c2ccccc2Br)cc1Br 6846968 JSOLXRRYWUGQCC-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(I)c(C)n2)c(Cl)c1 6965032 XITIYFIQXJAKGG-UHFFFAOYSA-N 386.620 4.209 0 40 GIAB CCc1nnc(NC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)s1 7149791 RYTNYIYNSABDDW-UHFFFAOYSA-N 383.502 4.370 0 40 GIAB Cc1ccc(-n2ccnc(SCC(=O)Nc3ccc(Cl)cc3)c2=O)cc1C 7615799 ZOOHKQONKAPOQK-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1COc2ccccc2C1 8134399 BOROOQHPIAZUTE-INIZCTEOSA-N 375.453 4.253 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@H](c1ccsc1)N1CCCC1 8862629 LAVGWPRLJUIHCM-INIZCTEOSA-N 399.343 4.387 0 40 GIAB O=C(NCc1ccccc1OC(F)F)c1cc(Cl)c2c(c1)OCCCO2 10114796 FQGLCYYJUTUYAC-UHFFFAOYSA-N 383.778 4.033 0 40 GIAB CCN(CC)C(=S)SCC(=O)Nc1ncc(Cc2ccccc2)s1 10153713 SJQPSOSRFQPQLE-UHFFFAOYSA-N 379.576 4.032 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCc1ccc(F)cc1Br 11330693 IGFGPZSNYAJARV-UHFFFAOYSA-N 388.620 4.189 0 40 GIAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccc(O)nc1 11520968 VYGSQDSBDNSQHJ-UHFFFAOYSA-N 380.256 4.394 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1COc2ccccc2C1 11689958 SBEHZPGVSYIKBM-OAHLLOKOSA-N 383.498 4.020 0 40 GIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(F)c1F 12568397 WGAJYVWBVFYLNL-QHCPKHFHSA-N 392.405 4.155 0 40 GIAB Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2Oc2ccccc2)no1 13020547 LLRUJCUQYSSXFK-UHFFFAOYSA-N 397.456 4.086 0 40 GIAB CC(C)Oc1ccc(CCCNS(=O)(=O)Cc2ccccc2Cl)cc1 13648158 IHOWFQMDHNXSHF-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB CCc1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 13714265 CZUVPKDFBXSMJM-GOSISDBHSA-N 394.924 4.086 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CCCC4)cc1 14291532 BMWOKESWMWIPSE-UHFFFAOYSA-N 381.501 4.185 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)Cc2coc3cc(OC)ccc23)c1 14386960 MIJPESWPLAUOGJ-UHFFFAOYSA-N 380.444 4.105 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)NCCCOc1ccccc1F 15713014 WHVGSTDDRIJNHG-UHFFFAOYSA-N 379.431 4.457 0 40 GIAB Cc1cccc(Cn2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2=O)c1 15883078 ICOQNKABFSWGDX-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB O=C(/C=C/c1ccccc1Br)Nc1ccccc1N1CCCC1=O 16105900 AORMQHFRRGRREE-VAWYXSNFSA-N 385.261 4.228 0 40 GIAB Cc1ccc(NC(=O)OCc2ccccn2)cc1NC(=O)OCc1ccccn1 16347559 NKJGMBBBOJVGGC-UHFFFAOYSA-N 392.415 4.282 0 40 GIAB CC(C)(C)c1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc(C(C)(C)C)c1O 16437584 QAXGXSQRBHFIKI-KGZWWPETSA-N 384.520 4.189 0 40 GIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1ccc(O)cc1 18338154 GFPNSVAXVUWNSD-UHFFFAOYSA-N 379.363 4.085 0 40 GIAB CC1CCN(C(=O)c2cc([C@H]3CCCN(Cc4cccc(F)c4)C3)no2)CC1 19496751 YUHHXZSXUGMDOU-SFHVURJKSA-N 385.483 4.065 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)C4CCCC4)C3)cc2N1 19520657 DKTXMWJFWBILHC-BFYDXBDKSA-N 398.473 4.477 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)Nc2c(Cl)cccc21 20745745 HTBQWDPTNKRDBC-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB O=C(NCc1cc(-c2cc3ccccc3o2)on1)c1cc(=O)c2ccccc2o1 22768812 WJMYZJWSKDNTFC-UHFFFAOYSA-N 386.363 4.124 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(CN2CCOCC2)cc1 23873237 VEYJFVQTCRNUIJ-UHFFFAOYSA-N 387.892 4.034 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)o1 23919668 YNHBPQOEBFIWNZ-ZNFPLGDCSA-N 381.501 4.116 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc2c(Cl)cc(Cl)cn12 23972444 JTGOVIIPIUMCHY-JTQLQIEISA-N 381.288 4.464 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N(C)c1ccccc1 27176555 ICKUXRAECQZWPN-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3cccc(OC)c3)n2)cc1OC 28287272 GFQXYCJZKWZZJP-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB COC(=O)c1ccc([C@H](C)Sc2ncnc3c2cnn3-c2ccccc2)o1 31839037 PQNJOEYHTPUHCL-LBPRGKRZSA-N 380.429 4.048 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1 32087608 YNMQFFJEMKWORD-QGZVFWFLSA-N 394.406 4.178 0 40 GIAB Cc1sc2nc(NC[C@@H]3CCCO3)n3nc(-c4ccccc4)nc3c2c1C 32090633 FRDJOCNEJXHJKZ-HNNXBMFYSA-N 379.489 4.214 0 40 GIAB O=C(COc1ccc(F)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32479983 SKXHEUWCBNRJKW-UHFFFAOYSA-N 399.443 4.271 0 40 GIAB CCN(C(=O)CN1CCC[C@H]1c1ccc(OC)c(OC)c1)c1ccccc1C 36395409 QYQZLULFVJZARR-FQEVSTJZSA-N 382.504 4.202 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3c(-c4cccc(F)c4)nsc32)cc2c1OCO2 36559072 RECZBZPJHHFAJT-CYBMUJFWSA-N 398.415 4.161 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c(Br)c1 40159448 ALZPQIGJYLKKKN-CQSZACIVSA-N 383.286 4.096 0 40 GIAB CCCOc1ccccc1CCCNC(=O)c1ccc(Cn2ccnc2)cc1 44851647 TVRLYDODCXTFIG-UHFFFAOYSA-N 377.488 4.083 0 40 GIAB O=C(CNC(=O)Nc1ccc(SC(F)F)cc1)Nc1ccc(F)c(F)c1 48301906 BQJPQIZSNHGKAR-UHFFFAOYSA-N 387.358 4.040 0 40 GIAB O=C(Nc1ccc(Cn2cnc3ccccc32)cc1)c1cc(=O)c2ccccc2[nH]1 58299246 YVUKGORICVDRRX-UHFFFAOYSA-N 394.434 4.178 0 40 GIAB Cc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2C)cc1 59502210 SHIZBNXOWPPWQF-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3c(-c4ccc(F)cc4)noc3C)c2)no1 64330975 OIEHWBQLYFPMAQ-UHFFFAOYSA-N 378.363 4.400 0 40 GIAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1ccccc1Cl 71327946 PXSNZNVDVPLHOP-UHFFFAOYSA-N 395.890 4.270 0 40 GIAB Cn1c(CCNC(=O)Cc2c(Cl)cccc2Cl)nc2cc(Cl)ccc21 72275329 LEWWPFMIIQFJGP-UHFFFAOYSA-N 396.705 4.435 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCN(Cc4ccnc5ccccc45)C3)n2)c1 72369905 MBCSQTJNLDYDEB-GOSISDBHSA-N 386.455 4.283 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)cc1Br 72414269 RYKXMWQBIHHXIW-UHFFFAOYSA-N 391.290 4.415 0 40 GIAB CCN(C[C@@H](C)C(=O)OC)c1nc(COC)nc2scc(-c3ccccc3)c12 79109195 IRTJEZQXLBBLPB-CQSZACIVSA-N 399.516 4.140 0 40 GIAB Clc1ccccc1Cn1cc(CN2CCC(Cc3cccnc3)CC2)cn1 95468641 SZBMZZJNGBXNDR-UHFFFAOYSA-N 380.923 4.435 0 40 GIAB O=C(Nc1ccc(-c2ccccn2)cn1)c1nn(-c2ccccc2F)c2c1CCC2 95977627 ZQUWRVCQCQDTNW-UHFFFAOYSA-N 399.429 4.209 0 40 GIAB CCOCCOc1ccccc1C(=O)Nc1c(SC)cnn1-c1ccccc1 97019762 JPEOLFGSXIAZNS-UHFFFAOYSA-N 397.500 4.262 0 40 GIAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccn1 101115281 VFVLWHDKTBYUNI-MTRWAHQCSA-N 380.447 4.325 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCS[C@H](c3ccccc3)CC2)[nH]n1 208041615 FXWZJWBNPMAFMI-NRFANRHFSA-N 393.512 4.406 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2ccco2)CC1 219425545 TZKLJHIQICFBAR-INIZCTEOSA-N 385.407 4.384 0 40 GIAB COCCN(Cc1ccc(-c2cc3nccc(Cl)c3s2)nc1)C(C)=O 219697122 BPKPKFQTKKFRLP-UHFFFAOYSA-N 375.881 4.007 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 222412508 GZZVNNLEEKJRMQ-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222666168 MZIYWIDHGDGZBX-IBGZPJMESA-N 380.532 4.178 0 40 GIAB COc1ccc(-c2noc(CNC(=O)CCc3cccc4ccccc34)n2)cc1 222679319 UVGWQNNRVWNOBZ-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 223722687 PGELNXMIBNLUNT-QGZVFWFLSA-N 394.515 4.357 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1 223739433 RGUJJJYPABEHKU-UHFFFAOYSA-N 391.515 4.346 0 40 GIAB O=C(OCc1ccc(Br)cc1)c1snnc1-c1ccccc1 223833993 JBBXQCOSBAAYQQ-UHFFFAOYSA-N 375.247 4.325 0 40 GIAB CCCc1ccc(OCCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 223980622 FMYGOPNWUQMFGF-UHFFFAOYSA-N 388.316 4.303 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCCCCC2)cc1)C1CC1 225672380 VHNCMBOQDDANDC-QHCPKHFHSA-N 388.552 4.475 0 40 GIAB Cc1ccc2oc(=O)c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1 226037385 CLHWFQXQIDQEMD-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4ccc(O)cc4OC(C)(C)[C@H]3C[C@H]2C1 257251295 JQDFLDIGEQHELA-LZLXCTOHSA-N 389.492 4.266 0 40 GIAB Cc1csc2nc(SCC(=O)c3ccc(Br)cc3)nc(O)c12 408594111 FQNPAUPMMBFGRF-UHFFFAOYSA-N 395.303 4.443 0 40 GIAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OC 408612615 SYHHKMIUCLZYBU-UHFFFAOYSA-N 380.238 4.167 0 40 GIAB COc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 408627918 RMFFRPIWFUFHJF-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@H]2C1 408679086 GDKCSEVZNLMGDG-PMACEKPBSA-N 388.467 4.401 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Nc3ccccc3F)cc1)C2=O 408721878 MHUGFCXTYSHWRR-QMHKHESXSA-N 394.446 4.394 0 40 GIAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccc(C(=O)O)cc3)c2)o1 409182731 OTIOAXIWCOALSD-UHFFFAOYSA-N 384.771 4.468 0 40 GIAB O=C([C@@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CCC[C@H]1c1ccco1 523810208 ZZISRHGEWKZKAI-ZBFHGGJFSA-N 393.409 4.274 0 40 GIAB c1ccc(COc2cccc(-c3noc(-c4nc5cccnc5s4)n3)n2)cc1 560014272 WMGFYZSHYDCJIK-UHFFFAOYSA-N 387.424 4.382 0 40 GIAB COc1ccc([C@H](NC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)C(C)C)cc1 604404888 IKAJZSOJQKSGBW-KSEOMHKRSA-N 387.568 4.298 0 40 GIAB biogenic O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1ccn(C2CCOCC2)n1 606445077 UFQJCGHTEVLCAR-UHFFFAOYSA-N 388.880 4.264 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2C)C3)cc1 1370580 ZKSIBSCGCGHHDP-SEJPIABJSA-N 378.516 4.319 0 40 GIAB Cc1ccc2c(c1)cc(CN(C(=O)c1ccccc1C)C1CCCC1)c1nnnn12 1376884 GPMOGCWZSHKEKL-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB CN(C(=O)c1ccc(Cl)s1)C(=S)N(C)C(=O)c1ccc(Cl)s1 1639092 LFXCHRWMTNVSEV-UHFFFAOYSA-N 393.342 4.246 0 40 GIAB CCCCCn1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21 2292874 ZZMMIZGACGPNLW-UHFFFAOYSA-N 387.487 4.287 0 40 GIAB CCOC(=O)c1sc(NC(=O)CCC2CCCC2)c(C(=O)OCC)c1C 3135910 MDNQJTNHMGQSQL-UHFFFAOYSA-N 381.494 4.319 0 40 GIAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CC2)sc2c1CCCC2 3193240 DFNNRUGVKNJBRY-UHFFFAOYSA-N 394.500 4.310 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COc2ccc(Br)cc2F)cc1 3534134 ILNRASVAUJUUPZ-UHFFFAOYSA-N 380.213 4.198 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2 3571365 GBNDEMAHUVQFBQ-UHFFFAOYSA-N 383.444 4.458 0 40 GIAB C[C@@H](SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 4174498 SSHQYHOKVZEZFA-MRVPVSSYSA-N 384.939 4.022 0 40 GIAB O=C(Nc1ccccc1)N(Cc1nnc2n1CCCCC2)c1ccccc1F 4518106 SXGXFJGUZJGLPQ-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB CC(C)(C)c1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 4696262 UJZBMCPZGHPYRV-UHFFFAOYSA-N 380.473 4.340 0 40 GIAB Cc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc2c1 4777114 UYIDEMXOMBUFSO-AWEZNQCLSA-N 385.427 4.286 0 40 GIAB CCc1ccccc1NC(=S)N1[C@H]2CCC[C@@H]1CC(NC(=O)C(C)(C)C)C2 4857385 ICNGHSWSEXFDOE-AYHJJNSGSA-N 387.593 4.494 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)NC1CCN(c2nc3ccccc3s2)CC1 5016398 ARJOMRDOEUZVEB-OAHLLOKOSA-N 398.532 4.179 0 40 GIAB C[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C[C@@H](C)O1 5523438 ZFWJYFSQAUNUIP-HZPDHXFCSA-N 395.890 4.442 0 40 GIAB Cc1cc2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)n2c2ccccc12 6039427 ARHGJDHCHTYPFI-INIZCTEOSA-N 390.512 4.330 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Nc3nc4c(F)cc(F)cc4s3)c2O1 6378231 NJYZDDXTRDSBTH-UHFFFAOYSA-N 390.411 4.306 0 40 GIAB CCc1c(C)sc2ncn3nc(-c4cc(-c5cccc(OC)c5)[nH]n4)nc3c12 6412692 HJKXWHLFMYHMMS-UHFFFAOYSA-N 390.472 4.276 0 40 GIAB Cc1ccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1Cl 6421519 FCFORIZVFGEQFL-UHFFFAOYSA-N 387.892 4.347 0 40 GIAB CCCOc1cccc(C(=O)Nc2ncc(I)cc2C)c1 6517424 HNHWBCONPHUIIE-UHFFFAOYSA-N 396.228 4.036 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCCC1 6570948 SSBVAOMGISXMSF-UHFFFAOYSA-N 389.908 4.076 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1 6953244 NCZDQTLNBBXDJS-UHFFFAOYSA-N 376.412 4.234 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 7389559 BTWZNYSTSXLSQS-UHFFFAOYSA-N 393.830 4.482 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 7495472 HXDJKNXICQKRPH-NRFANRHFSA-N 386.923 4.463 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 7882246 OVIZJJZMCHXBGX-NSHDSACASA-N 382.769 4.350 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 8092581 OJEDEYKEGAKICG-QGZVFWFLSA-N 377.488 4.235 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)N[C@H](c1ccc(Cl)cc1)C1CC1 8155985 PGGQWBZEEWTTLB-FQEVSTJZSA-N 384.863 4.296 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H](C)C2CC2)cc1 8278358 DHEZOKVDRVJSAW-MRXNPFEDSA-N 375.472 4.135 0 40 GIAB Cc1cccc2nc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)cn12 8279520 BASUWFYPQVSQNE-HNNXBMFYSA-N 376.485 4.272 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(c2nc3ccccc3o2)CC1 8342308 SNXBGAAXTMNJHF-UHFFFAOYSA-N 384.819 4.230 0 40 GIAB Clc1ccc(-n2nnnc2SCc2cc(Cl)c3c(c2)OCCO3)cc1 8427912 LRRICTCKZRPLLQ-UHFFFAOYSA-N 395.271 4.033 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nncn2-c2ccccc2)cc1 8457578 QLPAKUNGBDORDM-HNNXBMFYSA-N 394.500 4.225 0 40 GIAB Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)o1 8772962 BAQNIYGMLPFZGI-UHFFFAOYSA-N 379.441 4.091 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)N(C)C1CCCCC1 9937570 DORSQRUKUUZSKQ-UHFFFAOYSA-N 379.464 4.383 0 40 GIAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cccs2)OCCO3)cc1 10490663 HJLHXFGCJMKUMY-UHFFFAOYSA-N 379.437 4.311 0 40 GIAB O=S(=O)(NCc1ccccc1COc1ccccc1)c1ccc(F)c(F)c1 10680889 QUNXPTVKOWKGRN-UHFFFAOYSA-N 389.423 4.022 0 40 GIAB Cc1cc(C)c(NCC(=O)Nc2cc3c(cc2Cl)OCCO3)c(Cl)c1 10945480 MZPZWLGDVRQXRO-UHFFFAOYSA-N 381.259 4.432 0 40 GIAB COc1ccc(Cn2nnnc2SCc2cccc(C(F)(F)F)c2)cc1 11622175 CJBQJBLXBYIAEY-UHFFFAOYSA-N 380.395 4.041 0 40 GIAB Cc1ccc(NC(=O)CCCCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1 11667625 MAUOQMDMMOFXGG-UHFFFAOYSA-N 388.533 4.123 0 40 GIAB Cc1nccc(-c2sc(C3CCN(C(=O)c4scnc4C)CC3)nc2C)n1 12186195 ZCBANYQNHJXDQF-UHFFFAOYSA-N 399.545 4.002 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCn1nc(-c2ccc(F)cc2)ccc1=O 12440945 IQTXEWBELOXIBS-UHFFFAOYSA-N 379.435 4.085 0 40 GIAB O=C(c1ccccc1OCc1cn2ccccc2n1)N1CCc2ccccc2C1 12535813 LXGHUTWCCPLQTR-UHFFFAOYSA-N 383.451 4.112 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2)cc1 12728071 XWIWNZDMTMFWCW-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 12877221 KFFMEGMUMQDYLW-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB COc1cc(CN(C)[C@H](C)C(=O)Nc2ccc(C)c(F)c2)ccc1OC(F)F 12905505 ILFTVWFWRXZNDY-CYBMUJFWSA-N 396.409 4.203 0 40 GIAB O=C(CSc1ccccc1C(=O)O)N[C@H](c1ccccc1)c1cccs1 12937365 XAGKDLSQTFANFG-LJQANCHMSA-N 383.494 4.444 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 12993462 QAOKNKKNVGRYDZ-AWEZNQCLSA-N 384.480 4.323 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 14265686 IIGMJZITAPLWLE-UHFFFAOYSA-N 387.317 4.387 0 40 GIAB C[C@@H](NC(=O)CSc1nnc([C@@H]2C[C@@H]2c2ccccc2)n1C)c1ccccc1 17080237 DFDROKBUAHEOAA-ATZDWAIDSA-N 392.528 4.056 0 40 GIAB O=C(Nc1nnc(C2CCCCC2)s1)C1(c2ccccc2F)CCOCC1 19662202 YDQCQVXKZJWFCV-UHFFFAOYSA-N 389.496 4.412 0 40 GIAB CCN(CC)C[C@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 19800668 ZVERHAHETQFXJU-CTNGQTDRSA-N 393.483 4.178 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)cc2)CC1 20458090 JWIKFEIUDQZYGS-OYRHEFFESA-N 385.596 4.016 0 40 GIAB COc1cc(CN[C@@H]2CN3CCC2CC3)cc(Cl)c1OCc1ccccc1 20477151 SJSVHBIGZBAXFI-HXUWFJFHSA-N 386.923 4.111 0 40 GIAB Cc1sc2ncn(CCC(=O)N[C@@H](CC(C)C)c3ccccc3)c(=O)c2c1C 23100141 RCHUWYSHCYXGLX-SFHVURJKSA-N 397.544 4.369 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 23995438 UPIIXTMZLWSMFQ-UHFFFAOYSA-N 384.863 4.371 0 40 GIAB Cc1noc([C@H](C)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n1 26207548 CONZCHPMQJVOHR-AWEZNQCLSA-N 386.496 4.124 0 40 GIAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1c1cccc(O)c1 26895185 XVUYDQJJUAJGKG-RIYZIHGNSA-N 376.231 4.396 0 40 GIAB COc1ccc(CC(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27741638 KPQNSBOPTYOMTR-HSZRJFAPSA-N 380.532 4.280 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 30546277 FSXYMNYUNIQGAE-NRFANRHFSA-N 379.504 4.070 0 40 GIAB CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(Cl)c2ccccc12 32602169 OVQXWXLGLWVQLB-UHFFFAOYSA-N 375.833 4.219 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)[C@@H]1CCCN1C(=O)c1ccco1 32721424 IYEBPPRCHMCQOG-FQEVSTJZSA-N 396.531 4.157 0 40 GIAB C[C@H](CNC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1 32752915 KPKSRENTHGCZLY-CYBMUJFWSA-N 394.475 4.262 0 40 GIAB O=C(Cc1cccc2ccccc12)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 32760533 DJPWSBPNAZFCGM-HXUWFJFHSA-N 388.515 4.106 0 40 GIAB Cc1cccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)c1 33089180 ACTHHOUOCWXPHA-GFCCVEGCSA-N 397.272 4.442 0 40 GIAB O=C1CCC[C@@H]2Nc3nc(-c4cccc(Cl)c4)nn3[C@H](c3cccc(O)c3)[C@@H]12 34868639 UXADPLBNDJYPQG-QXAKKESOSA-N 394.862 4.057 0 40 GIAB C[C@@H]1Cc2cc(-c3cc(COC(=O)Cc4noc5ccccc45)no3)ccc2O1 36662548 VCJROMIVMRRNBT-CYBMUJFWSA-N 390.395 4.092 0 40 GIAB O=C1CC2(CCN(C(=O)Cc3ccccc3)CC2)Oc2ccc3ccccc3c21 39226614 AUGBAPDBSPFBOJ-UHFFFAOYSA-N 385.463 4.409 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)Nc3cc4c(cc3Cl)OCCO4)o2)cc1 40017398 AXDIEDGATPHKLR-UHFFFAOYSA-N 399.834 4.041 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)N[C@@H](C)c1ccccc1F 40130364 MSMJUUORRMBGQR-LBPRGKRZSA-N 387.405 4.326 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccnc(N(C)C)c3)n2)cc1Cl 40131242 HOXKZMDEDNMMEF-UHFFFAOYSA-N 388.880 4.185 0 40 GIAB Cc1sc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2c1-c1ccccc1 46727897 YFOHOVSYQFSKCU-UHFFFAOYSA-N 396.493 4.031 0 40 GIAB C[C@@H](c1ccccn1)N(C1CC1)S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 48309379 OVZQZUTYVGWKAA-NSHDSACASA-N 388.386 4.154 0 40 GIAB CCc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1CCN1CCC(C)CC1 57776056 UWFOIQSTRPNWLQ-HXUWFJFHSA-N 396.579 4.102 0 40 GIAB CC(C)c1ccc(C[S@](=O)CC(=O)Nc2ccccc2Br)cc1 66296638 HDYDQOORYPZADO-HSZRJFAPSA-N 394.334 4.460 0 40 GIAB CC(=O)Nc1cc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)c(F)cc1F 66981596 DRBPEJOXLKFPPJ-LJQANCHMSA-N 388.418 4.467 0 40 GIAB O=C(Nc1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)c1ccco1 71761466 BYSPZYHWXZZDKW-UHFFFAOYSA-N 381.413 4.070 0 40 GIAB COc1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(C)cc(F)cc12 72329517 BWPJCKNXMZCYTR-UHFFFAOYSA-N 376.790 4.413 0 40 GIAB Cc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)c(-c3cccnc3)n2)o1 72339480 GLHLFWUCWITEMP-UHFFFAOYSA-N 386.411 4.448 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1CC1CC1 72370438 JNWVBGHGNXEPSK-QGZVFWFLSA-N 386.561 4.085 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)N3CCN(CCc4cccs4)CC3)o2)cc1C 79102188 KAIIQOLXTFDCEQ-SFHVURJKSA-N 396.560 4.336 0 40 GIAB COc1ccc(OC)c([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1 79495663 AOPDMKNIQSRROG-LJQANCHMSA-N 396.472 4.017 0 40 GIAB O=C(OCCNc1ccc(C(F)(F)F)cn1)[C@H]1SCCc2ccccc21 84582061 HWDUTUPQAVEPJA-INIZCTEOSA-N 382.407 4.086 0 40 GIAB CC(C)(C)OC(=O)NC1CCC(Nc2ccccc2O[C@@H]2CCOC2)CC1 95457150 VLIWRYJGHNHIJK-OFLPRAFFSA-N 376.497 4.102 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 95482516 DBPNVHQRQXKOBX-GOSISDBHSA-N 399.878 4.481 0 40 GIAB COc1cccc(CN2CCC3(CC2)CCN(C(=O)Cc2ccc(C)cc2)C3)c1 96046648 RKKOAOCFAMKTNZ-UHFFFAOYSA-N 392.543 4.061 0 40 GIAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2ccc(Cl)s2)CC1 96124638 QFPANTBGYGKXLL-LBPRGKRZSA-N 394.953 4.392 0 40 GIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3C2CCCCC2)CCO1 96223396 PLCXRNVPOAPKRP-BBRMVZONSA-N 379.526 4.026 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102083355 DHHMBCPLWSTIPU-MBZVMHRFSA-N 395.842 4.095 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 105575457 JFFREGRYHRWTIA-AEFFLSMTSA-N 390.270 4.134 0 40 GIAB COc1ccc(-c2nc(Nc3ccc(F)cc3)sc2CC(=O)O)cc1OC 197865021 CUEIDYCPQXPEOM-UHFFFAOYSA-N 388.420 4.337 0 40 GIAB Cc1ccccc1[C@@H]1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1 219282795 CJRDDWFJSOBNSH-NRFANRHFSA-N 379.481 4.422 0 40 GIAB O=C(c1cc2ccccn2c1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220921781 YNVXUNYCUONHMJ-OAHLLOKOSA-N 392.484 4.146 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)s2)cc1 222613258 XWVGIGMDNHAGNL-CQSZACIVSA-N 383.473 4.237 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccnc2)c1C 222864111 DNDHOXDIPPNZAJ-SFTDATJTSA-N 391.544 4.267 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223053338 NNVWFMCBVCJFPG-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(C)=O 223192294 BJDXOBGAXJQOOZ-QFIPXVFZSA-N 384.495 4.092 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccccc1C 224221407 PRKDNJJUELIBQU-HNNXBMFYSA-N 398.322 4.196 0 40 GIAB CCc1ccc(OCC(=O)Nc2cccc(COC)c2)c(Br)c1 224248750 CSKPSDXZPMBCRF-UHFFFAOYSA-N 378.266 4.175 0 40 GIAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@@H](C)C(=O)NC(C)C 225477525 LZAKIRHIHGSKNT-IBGZPJMESA-N 398.572 4.170 0 40 GIAB COCCNC(=O)c1cc(N)ccc1Nc1ccc(Oc2ccccc2)cc1 225480519 PGSYPZQABAQASZ-UHFFFAOYSA-N 377.444 4.181 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC(C)CC1 225720574 JVTSMVOSHCXRPO-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB O=C(NCc1cccnc1-c1cccs1)C1(c2ccccc2)CCOCC1 225759882 CZTLDJBTSRUPAJ-UHFFFAOYSA-N 378.497 4.175 0 40 GIAB O=C(O)c1cc(Br)c2[nH]c(-c3ccc(Br)cc3)nc2c1 226344519 XJWCFYBKJDVGOL-UHFFFAOYSA-N 396.038 4.453 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cc(Cl)ccc1-c1ccc(C(=O)O)o1 226350486 WYPWTVCGSJSYNQ-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@]2(C)NCCCC[C@H]12 257301142 RXDNRBDUAWOXNY-AVRDEDQJSA-N 383.561 4.179 0 40 GIAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1cccc(Cl)c1 408625968 JWSMNJXXZNSCSC-UHFFFAOYSA-N 398.871 4.154 0 40 GIAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1C 409100394 NACUWDZJHJQNAP-WOJGMQOQSA-N 398.484 4.082 0 40 GIAB C[C@@H](CCc1ccc(O)cc1)NC(=O)NCCc1ccc(Br)s1 516830551 IQVOFUNYFYQDCW-LBPRGKRZSA-N 397.338 4.079 0 40 GIAB Cc1nc(Nc2nccs2)cc([C@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 585291663 DWVJDXQMZXFUAS-OZSKJFCKSA-N 391.500 4.014 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1C[C@H]2C[C@@H]2C1 628503121 YTYTUHNVDLYMRY-HUUCEWRRSA-N 398.388 4.045 0 40 GIAB O=C(NC[C@H](O)c1cccc(C(F)(F)F)c1)c1cc2ccc(Cl)cc2[nH]1 1119282788 KYUHEOXSRQIWIS-INIZCTEOSA-N 382.769 4.304 0 40 GIAB O=C(N1CCC(COc2ccncc2Cl)CC1)C1(c2ccc(F)cc2)CC1 1889186330 OTAGNVXFTLKMIB-UHFFFAOYSA-N 388.870 4.223 0 40 GIAB C[C@@H](NC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1)c1ccccn1 2037845467 DWBHKSDHUVLVSU-OAHLLOKOSA-N 380.467 4.254 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 777860 YMZFIVUOLLUHHE-NFJKTXFASA-N 383.422 4.396 0 40 GIAB C[C@H]1CC[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)C1 918716 ATXXWKBLLHUZCR-JFILPPLUSA-N 396.413 4.397 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 32721695 QYFGYIZWNDSFQC-UHFFFAOYSA-N 395.462 4.499 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)s1 32817304 JLAZXWHGLOIGKY-VAWYXSNFSA-N 375.515 4.425 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COc1cccc(Br)c1 3350012 RGXMGOISYNVHKM-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB COc1cccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)c1 102529187 POKNZUNRWBGQQU-UHFFFAOYSA-N 399.450 4.191 0 40 GIAB Cc1cccc2nc(-c3cccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)c3)cn12 4745006 SQOGXOOWDRSJJV-ROUUACIJSA-N 377.444 4.139 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccoc1C 4860814 UTPZZPLUBBMHQR-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 6111351 OBSAVGRVXUVNNO-ZDUSSCGKSA-N 381.501 4.099 0 40 GIAB COc1cccc(C(=O)O[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 6486785 KXQLSOVPPHTARO-QGZVFWFLSA-N 389.451 4.146 0 40 GIAB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)cc1 6962451 CUSUZJYEZIHZSK-YDZHTSKRSA-N 376.412 4.330 0 40 GIAB Cc1ccc(NC(=O)c2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)c(C)c1 2797634 INSVPJNBGOSYSU-LBPRGKRZSA-N 391.500 4.333 0 40 GIAB Cc1c(C(=O)NCc2cccc(Br)c2)cnn1-c1ccccc1F 105845366 NONMENJCYXEIIU-UHFFFAOYSA-N 388.240 4.012 0 40 GIAB Brc1cccc(-c2nnc(SCc3noc(C4CC4)n3)o2)c1 52889914 GLJVFQXDDQKOSE-UHFFFAOYSA-N 379.239 4.052 0 40 GIAB C[S@](=O)c1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1 22387632 XBBDPQVAZATYHO-MRDQGFSESA-N 384.526 4.401 0 40 GIAB C[C@H](Sc1nc2ncccn2n1)c1cccc(NC(=O)c2ccccc2)c1 53660930 FDOMLXQXGUQGJG-AWEZNQCLSA-N 375.457 4.230 0 40 GIAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 9835146 UONJTXJDVDYIMV-UHFFFAOYSA-N 379.382 4.165 0 40 GIAB O=C1O[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)Cc2ccccc21 23224220 XNAKCWSLQMWXHM-QHCPKHFHSA-N 385.463 4.107 0 40 GIAB COc1cc(OC)cc(C(=O)c2c(C)c(C(=O)C(F)(F)F)c3ccccn23)c1 3198254 VOOQKIMNPZPGCS-UHFFFAOYSA-N 391.345 4.241 0 40 GIAB C[C@@H](NC(=O)COc1ccc(Nc2ccccc2)cc1)c1ccc2c(c1)OCO2 12553963 LMEJGYMICQUJSV-MRXNPFEDSA-N 390.439 4.415 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccccc1-n1ccnc1C 20041690 KCCBDJRWUYMYPY-JOCHJYFZSA-N 377.488 4.271 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(SC(C)C)cc3)C2)nc1 55448105 UZNRVVCFMBMMPI-SFHVURJKSA-N 397.544 4.381 0 40 GIAB CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2cc(Cl)ccc2s1 25045163 YPTIGMDOPCRYSX-UHFFFAOYSA-N 394.905 4.020 0 40 GIAB CCc1noc([C@@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)n1 71819338 ZMHDDXYGDPPHRM-MRVPVSSYSA-N 380.271 4.033 0 40 GIAB CCOC(=O)C[C@H](OC(=O)c1ccoc1C)c1cccc(Br)c1 72289698 YHFPPPQDEFAGGX-HNNXBMFYSA-N 381.222 4.202 0 40 GIAB CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 2088203 OLSUCIIIVGBASI-UHFFFAOYSA-N 379.482 4.001 0 40 GIAB C[C@H](CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)NC(=O)c1ccccc1 10080397 KRCFEJGMMMBCSJ-VFNWGFHPSA-N 396.487 4.301 0 40 GIAB CN(CC(=O)Nc1cccc(N2CCCC2=O)c1)Cc1ccc2ccccc2c1 10128572 PRGVTYKEOMZBFT-UHFFFAOYSA-N 387.483 4.037 0 40 GIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)ccc1O 2108372 OBZFUZZSKOCONQ-BPUDTRNYSA-N 395.499 4.299 0 40 GIAB COc1ccc(NC(=O)c2ccc(COC(=O)c3ccc(C)c(O)c3)cc2)cc1 10981901 XMXSOKBAPBTVSA-UHFFFAOYSA-N 391.423 4.319 0 40 GIAB CCSc1nc(NC[C@H](O)CC)c2c3c(sc2n1)CO[C@](C)(CC)C3 2410108 RDCCQTPQMGBGIK-ADLMAVQZSA-N 381.567 4.228 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)c2)cn1 12765427 JJFDUPXYWIWXNK-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COCCn1c(SCc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 3493671 JIPTXARXKMIOMJ-UHFFFAOYSA-N 394.418 4.354 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12971348 OGLANFOBLIKPNE-NAVXVDNBSA-N 386.923 4.486 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)c1 12947468 ODZQZOOIGAQBLD-BUHFOSPRSA-N 388.471 4.006 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)cc1OC 69096683 VEPLDEBDCDRQQD-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CC(C)[C@@H](CCNC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(Cl)cc1 13629431 VMLPKJNWPLCGPL-QGZVFWFLSA-N 397.906 4.065 0 40 GIAB O=C(Cc1ccccc1)Nc1sc(NC(=O)C2CC2)nc1-c1ccccc1 8990246 QCYYPCQNHPKNEF-UHFFFAOYSA-N 377.469 4.340 0 40 GIAB CSc1ccccc1NC(=O)CN(C)[C@H](C)c1nnc(-c2ccccc2)o1 8938229 ZEFPXOGJRDUOMR-CQSZACIVSA-N 382.489 4.090 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 6560827 YBNAHEPYPHPBQW-SFHVURJKSA-N 385.463 4.417 0 40 GIAB CCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 6649171 DYSJVAYLNZPMRH-UHFFFAOYSA-N 381.885 4.062 0 40 GIAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1Cl 14785284 YCJOTYYGXHJXOZ-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB O=C(COc1ccc(Br)cc1)N(Cc1ccco1)Cc1ccco1 6747343 CXOYJLMDJOTZON-UHFFFAOYSA-N 390.233 4.243 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H]1CCOc2ccccc21 14857362 BRRKCEZEUHAGOX-QGZVFWFLSA-N 398.459 4.423 0 40 GIAB COc1ccc(CNC(=O)c2cccnc2Sc2ccccc2)cc1OC 6881814 VNFNAJSRLIXWLV-UHFFFAOYSA-N 380.469 4.180 0 40 GIAB CCOc1ccc(-c2cc3c(SCC(=O)NCCC(C)C)nccn3n2)cc1 67290321 OJDBYRRBHUSXOB-UHFFFAOYSA-N 398.532 4.049 0 40 GIAB COc1cccc(C(=O)N2N=C(c3ccsc3)C[C@@H]2c2cccc(O)c2)c1 96012510 ZJMJYJHHMGPKIQ-HXUWFJFHSA-N 378.453 4.454 0 40 GIAB Cc1nc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2nc1C 7557674 UKQDMLOSYBFSKH-UHFFFAOYSA-N 399.244 4.049 0 40 GIAB COC[C@H](C)Nc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1 7763369 OMIPVVUMUIIQOE-ZDUSSCGKSA-N 399.516 4.452 0 40 GIAB NC(=O)c1ccsc1NC(=O)COc1ccc(-c2ccccc2)cc1Cl 16664954 GLXRAYYMZABBGY-UHFFFAOYSA-N 386.860 4.185 0 40 GIAB Cc1ccc(-c2cn(CC(=O)Nc3cccc4ccccc34)c3[n+]2CCC3)cc1 16955652 HNQHQRUIOZZHID-UHFFFAOYSA-O 382.487 4.489 0 40 GIAB Sc1nnc(CSCc2ccccc2Br)n1Cc1ccco1 17080955 FXFKGBAGOLGZKG-UHFFFAOYSA-N 396.335 4.404 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1 9909090 REZPTVCRCRMRMX-UHFFFAOYSA-N 396.472 4.082 0 40 GIAB O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1cccc(Cl)c1 409215450 YZXHSXMSCHJRRD-RVDMUPIBSA-N 390.848 4.011 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1F 408621775 NUUODMHWROJCLN-UHFFFAOYSA-N 397.269 4.032 0 40 GIAB COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408922189 DWPXWIUZKMDNGD-NVNXTCNLSA-N 392.839 4.205 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4ccc(Cl)c(Cl)c4)oc3c2)C1 70461380 DENHVSGJKUTLHD-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB COc1ccccc1-c1nc(SCC(=O)Nc2cc(Cl)ccc2C)n[nH]1 408711577 BHZRQCBNLPWURS-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1 32593692 STMFKDWVXCTXMB-UHFFFAOYSA-N 379.796 4.157 0 40 GIAB Ic1ccc2c(I)cccc2c1 71256741 VVNYQGLSJNCRMM-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB Cn1ccnc1CN1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 72350020 VZAPARXRANANIE-GOSISDBHSA-N 380.923 4.439 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3C)o2)c1 216033558 OUBLYIWVUWCRSW-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 222979287 BQGXIDDKFOBQGC-FQEVSTJZSA-N 396.531 4.179 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 222881552 FWFQRPVYACVYKT-OAQYLSRUSA-N 382.504 4.431 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 136695272 WBTLACXNUORAJH-BEVDRBHNSA-N 390.483 4.427 0 40 GIAB CCOCCOc1ncc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)cc1C 225864883 PDHXIVZEEHAUQP-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224873956 ZAVUYTJGIGHPCJ-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C 40103817 LIFZUXCROPXSQK-UHFFFAOYSA-N 380.536 4.191 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223655007 JRXBECNAZKJEFJ-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CCN(CC)c1ccc(N)cc1NC(=O)c1ccc(OC)c(Br)c1 226261745 LHXUWYXSOOQWAX-UHFFFAOYSA-N 392.297 4.138 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21 44841453 QSCIZLHYGCQYNE-UHFFFAOYSA-N 386.879 4.310 0 40 GIAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCCCc3ccccc3)cn2)C1 223963663 FNQHMPUUVNSJGV-HDICACEKSA-N 382.577 4.483 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1 222886132 PFFIGHQVHMUYMP-GOSISDBHSA-N 375.852 4.485 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1cccc(F)c1 98212634 NDDFDABUBLEZEG-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB O=C(NC1CCCC1)N1CCC2(CC1)CCn1c(-c3cccc(F)c3)cnc12 96243538 KLJZNBTVFNGPJZ-UHFFFAOYSA-N 382.483 4.079 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1N1CCN(Cc2cccs2)CC1 585138732 NTADXVNUUBCRIU-UHFFFAOYSA-N 391.540 4.000 0 40 GIAB Cn1ccnc1SCC1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 90608225 CVFBCTXJNPBFFQ-UHFFFAOYSA-N 398.454 4.475 0 40 GIAB Cc1csc(SCC2CCN(C(=O)c3ccc4nsnc4c3)CC2)n1 90608134 KGCFDRFIOGXAOG-UHFFFAOYSA-N 390.559 4.101 0 40 GIAB O=C(CCC(=O)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1)c1ccccc1 96119022 UDQDUPQKVCAKHJ-INIZCTEOSA-N 395.484 4.167 0 40 GIAB O=C(O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NCc1ccccc1 725327939 ZKXZPYDGTCNYJT-JOCHJYFZSA-N 375.468 4.441 0 40 GIAB COc1ccccc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)c1cc[nH]c1 585105868 VRAMGBYQBPEXBA-UHFFFAOYSA-N 388.467 4.399 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)cc1 585183357 IRWXZCBNTBVKTH-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB Cc1cn2nc(C(=O)Nc3ccc(F)cc3)cc2c(N(C)Cc2ccccc2)n1 169776975 RLQBVSNFCJWHJV-UHFFFAOYSA-N 389.434 4.066 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ccc3c(c2)OCO3)CN1c1cccc(F)c1 1615157917 ORHQXSMAZSYBBN-HSZRJFAPSA-N 396.462 4.218 0 40 GIAB COc1cc(C)cc(OC)c1OCC(=O)N[C@H](C)c1ccc2ccccc2c1 5455297 HYQBRNDETWLWMK-MRXNPFEDSA-N 379.456 4.422 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@@H](C)c3cccs3)CC2)nc2ccccc21 12116401 FVLXGMISIRXHDM-HNNXBMFYSA-N 382.533 4.212 0 40 GIAB CC(=O)N1c2ccc(NC(=O)CSc3nccc4ccccc34)cc2C[C@@H]1C 12148666 GEWCRSQEFVSQCH-AWEZNQCLSA-N 391.496 4.263 0 40 GIAB CC[C@@H](C)N(Cc1ccccc1)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 13010700 OFIUVCSHYJUADT-MRXNPFEDSA-N 393.462 4.121 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716120 HORCVMBFIRBDML-SFHVURJKSA-N 394.924 4.140 0 40 GIAB COc1ccc(OC)c(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)c1 13992624 PGWPFKOVQLSDOE-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccccc2)Cc2ccc(F)cc2)on1 19120631 VFEVDVMMYLJFFT-NFBKMPQASA-N 380.463 4.382 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@H](C)Cn2cnc3ccccc32)c1 19457713 FUTNVMGBVUQSFZ-OXQOHEQNSA-N 393.487 4.053 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19500064 FZABDOBNGYBUKY-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2)CC1 19700479 HJDGPNZOQKVKBU-UHFFFAOYSA-N 399.538 4.320 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)c1C 6479086 ZMUUUWRNFRCLPJ-LICLKQGHSA-N 384.432 4.118 0 40 GIAB O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1 4326913 GSJCUJROUCJGEH-UHFFFAOYSA-N 380.347 4.111 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1 5256049 PCPDFCUUFHUWLX-SFHVURJKSA-N 378.453 4.093 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1ccccc1F)N(c1ccc(Br)cc1)C2=O 4625139 OJPWXNABSDLERE-QGZVFWFLSA-N 386.224 4.370 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@@H](CC(C)C)NC(=O)C2CCC(C)CC2)cc1 4619339 BFVPQMCVHBQFPS-LYBXBRPPSA-N 387.520 4.078 0 40 GIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690108 ICAMTYSXWVYUSH-AHIWAGSCSA-N 388.512 4.265 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)[C@@H](C)c3ccc(F)cc3)C2)cc1 40082204 NHDKGBUHEABLMC-FXAWDEMLSA-N 382.479 4.206 0 40 GIAB Cc1ccc(NC(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)cc1 40088354 OGXIWGTYMOKKRW-UHFFFAOYSA-N 380.536 4.027 0 40 GIAB CCOc1ccc([C@@H](NC(=O)c2cccc(NC(N)=O)c2)c2ccccc2)cc1 40091088 AQBJPZZQOCPEIB-NRFANRHFSA-N 389.455 4.095 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(Cc3nc(-c4c(C)ncc5c4CCNC5)no3)c2c1 20918184 FEKXKIACAOICEI-UHFFFAOYSA-N 387.487 4.083 0 40 GIAB COc1ccc(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(OC)c1 2649737 JLPUOPRAMDHEKH-UHFFFAOYSA-N 386.419 4.081 0 40 GIAB COc1ccc(-c2nc(C(=O)Oc3cccc(NC(C)=O)c3)cs2)cc1OC 32777961 PPQNQHLTKGGHQL-UHFFFAOYSA-N 398.440 4.005 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)N3CCOCC3)c(Cl)nc12 1367606 WDGIQDOQGDVMAG-UHFFFAOYSA-N 399.878 4.244 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cn(CC)c4ccccc34)cc2)CC1 32784631 LKYVBCAZOQCVID-UHFFFAOYSA-N 376.504 4.055 0 40 GIAB CC(C)N(C)C(=O)C1CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1 41167528 DNSDGDHBNIZDPY-UHFFFAOYSA-N 385.335 4.031 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1 32888240 KXRGXQGSSSPEEJ-VXGBXAGGSA-N 378.350 4.052 0 40 GIAB CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(C3CCCCC3)cc1)C2=O 4287724 BUJFLRNILUHRAX-UHFFFAOYSA-N 382.504 4.418 0 40 GIAB COCCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1 4861161 JVDPROLPASICFR-UHFFFAOYSA-N 391.880 4.203 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1C 6602784 FHMYVUGKWVIRMB-KDOFPFPSSA-N 396.516 4.058 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1 7506889 NJCGYDNEMITIBD-CMDGGOBGSA-N 380.227 4.197 0 40 GIAB Cc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1C 7688091 RHFNSGXMINVSPX-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB Cc1cc(C)cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 7928827 CXRXUZUGJCHLLQ-CQSZACIVSA-N 388.261 4.024 0 40 GIAB CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2csc(-c3ccco3)n2)c1 33174162 FLJSLCMBGZQQLR-UHFFFAOYSA-N 375.837 4.011 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NCCc1cccc2ccccc12 41421447 XIYSOMSZINEFAX-FQEVSTJZSA-N 376.481 4.002 0 40 GIAB CSc1ccccc1NC(=O)COC(=O)CSc1ccc(Cl)cc1 9722390 SLAVMHTWANFHED-UHFFFAOYSA-N 381.906 4.336 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903502 SBBFAWZNLQDKKJ-OVCLIPMQSA-N 396.443 4.278 0 40 GIAB CCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1nc2ccccc2s1 23042151 KURLDPZPWGGOKN-UHFFFAOYSA-N 399.541 4.330 0 40 GIAB C[C@@H](C(=O)NCc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1 8533035 HHEYMNJAQMLGBR-HNNXBMFYSA-N 397.519 4.320 0 40 GIAB O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 23142932 SRIPTXDJZAVEOF-AWEZNQCLSA-N 382.464 4.199 0 40 GIAB COc1ccc(O)c(C(=O)c2cc(-c3nc4ccccc4n3C(F)F)n(C)c2)c1 12541352 QAGZABPHWJRFOD-UHFFFAOYSA-N 397.381 4.382 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CCOc4ccccc4)c(=O)c23)C1 1321130 RVOUAUACYJQMBH-AWEZNQCLSA-N 383.517 4.083 0 40 GIAB COc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ccccn1)CCCC2 100149020 SREICTNIAPMCJA-VXKWHMMOSA-N 392.543 4.089 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)Cc1csc(NC(=O)C(C)C)n1 71844241 SHCRRSADPOFQAM-RBUKOAKNSA-N 399.560 4.465 0 40 GIAB CN1CC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)c(F)c1 107544200 KOLRKWMEMGXTJV-DLBZAZTESA-N 385.241 4.447 0 40 GIAB CC[C@H](CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1 27390330 IRFQUEDECWFRKC-GOSISDBHSA-N 396.556 4.325 0 40 GIAB CN(C(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccccc1-c1ccccc1 58378765 IBCOYUMLKPZODC-UHFFFAOYSA-N 386.451 4.280 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cc1 45020080 KCESLKUHGHWUBR-IAGOWNOFSA-N 384.442 4.152 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c(C)c1 2459162 GFHURFMAAURQRT-AREMUKBSSA-N 399.490 4.353 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1 29102987 ZHPUQFQNHIEEFK-UHFFFAOYSA-N 380.448 4.056 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(N2CCC(C)=N2)cc1)c1ccsc1 48326774 QJXPGJHILIROAE-FQEVSTJZSA-N 384.549 4.147 0 40 GIAB O=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC1CCCC1 3544459 BQJVBQZQIBUMHT-UHFFFAOYSA-N 381.350 4.181 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccoc4)C3)cc2)cs1 12983452 CUZACKDKOJTQSL-MRXNPFEDSA-N 395.484 4.202 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccccc3Br)n2)cc1 8613993 NAGQHWMPXDDCNA-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB Cc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)ccc1Br 8710612 IFHDLJUZLANRMO-UHFFFAOYSA-N 379.279 4.338 0 40 GIAB C[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc(Cl)cn1 5174787 XPDYERMUKPVIGR-NSHDSACASA-N 376.844 4.179 0 40 GIAB O=C(c1[nH]nc(C2CC2)c1Br)N1CCCCC[C@@H]1c1ccncc1 65107272 QERNVJABBJIVPO-CQSZACIVSA-N 389.297 4.202 0 40 GIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cccc(Oc2ccccc2)c1 14014236 NPNNAFLXRKMGFL-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB O=C(CSc1ncnc2sccc12)Nc1ccc(CN2CCCC2)cc1 14067778 KSDFUONIHFYHFX-UHFFFAOYSA-N 384.530 4.018 0 40 GIAB C/C=C/c1cc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc(OC)c1OC 14016991 CPCPJAHJXQTKSL-VQHVLOKHSA-N 396.487 4.064 0 40 GIAB CN(C)CCC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 65553186 VGTQJKPXNFYWLX-UHFFFAOYSA-N 387.483 4.496 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C)c1 4548548 IAUMYGDVNXOIHK-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)NCCC1=CCCCC1 20895050 TYWIDZAFJZEOGC-CYBMUJFWSA-N 386.546 4.431 0 40 GIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 6625736 JUPZALRQBYSRHG-KRWDZBQOSA-N 382.769 4.326 0 40 GIAB COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21 4740017 NHSISVXHJFEKJC-HEHNFIMWSA-N 398.462 4.055 0 40 GIAB CCOc1cc2ccccc2cc1C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 14711422 CVDRETYKOMQUBQ-INIZCTEOSA-N 386.455 4.310 0 40 GIAB Cn1cc(-c2nc(C(=O)Nc3cc(Br)ccc3Cl)cs2)cn1 66428497 GEJGARNWTPQHML-UHFFFAOYSA-N 397.685 4.212 0 40 GIAB O=C1COc2ccc(-c3csc(Cc4nc5ccccc5s4)n3)cc2N1 7275017 YYRVEWXBLGABPJ-UHFFFAOYSA-N 379.466 4.342 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1cc2ccccc2o1 7551342 ZXQSZAKZHIKPEW-GFCCVEGCSA-N 382.489 4.206 0 40 GIAB Cc1ccc([C@@H](NC(=O)CN(C)CCOc2ccccc2)c2cccs2)cc1 16694956 COVNKMIEXZIRGF-HSZRJFAPSA-N 394.540 4.273 0 40 GIAB CN(CC(=O)N(Cc1ccco1)CC(F)(F)F)[C@@H]1CCCc2ccccc21 16699248 UOGDRVAVQZEZCF-GOSISDBHSA-N 380.410 4.180 0 40 GIAB CCOc1ccc(OCC)c(-c2csc(NC(=O)c3cc(C(C)=O)c[nH]3)n2)c1 9861684 IWUOFLDVAKTUIJ-UHFFFAOYSA-N 399.472 4.391 0 40 GIAB CC(C)(C)OC(=O)NC[C@@H](C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1 84240508 FAXZHQJAWMHTNR-RTWAWAEBSA-N 394.515 4.489 0 40 GIAB O=C(OC[C@H]1CCN(c2ccccc2)C1)c1cnn(-c2ccccc2Cl)c1 84549505 YEEGKQHVSWJCHY-INIZCTEOSA-N 381.863 4.209 0 40 GIAB CCOC(=O)c1c(C)[nH]c2ccc(OC(=O)c3c(Cl)nc4ccccn34)cc12 84794456 DSGPVBQUCHPRJM-UHFFFAOYSA-N 397.818 4.173 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)O[C@H]1c2cc(Cl)ccc2CC1(C)C 95452196 ZCIFZQJQKZTXBF-IBGZPJMESA-N 398.894 4.194 0 40 GIAB Cc1ccc(-c2noc(CCCN(CC(C)C)C3CCN(C)CC3)n2)cc1F 95446708 GCCPKOREGNJLST-UHFFFAOYSA-N 388.531 4.169 0 40 GIAB O=C(CC1CCCCC1)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211726 FEGMDCWOZPMWQY-UHFFFAOYSA-N 386.927 4.349 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@H]1CCCO1 95975696 BPRJHZSGPITZSU-PRHODGIISA-N 397.191 4.037 0 40 GIAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)c(Cl)c1 32118648 NMYLHWCINOXUKF-UHFFFAOYSA-N 383.344 4.422 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccncc1 31966373 STBXSLVUKKGPHG-UHFFFAOYSA-N 396.244 4.349 0 40 GIAB CN(c1cccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1)S(C)(=O)=O 408616944 DFUUUNQDUIYFPY-UHFFFAOYSA-N 394.452 4.234 0 40 GIAB COc1ccc(-c2nccnc2NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)cc1 1530291324 ANEFZPUVYXDYTM-OAHLLOKOSA-N 389.455 4.047 0 40 GIAB Cc1nc2cc(Cl)ccc2cc1C(=O)NC[C@H](c1cccc(F)c1)N(C)C 32732115 HWZOEQIHSSGNDG-HXUWFJFHSA-N 385.870 4.368 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1 72333758 MCLFVTBZCLUNSV-UHFFFAOYSA-N 390.277 4.046 0 40 GIAB c1cc([C@H]2CCCN2Cc2ccc3[nH]ccc3c2)nc(Nc2nccs2)n1 72378111 HFOQQJLOXARVLI-GOSISDBHSA-N 376.489 4.495 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383771 PFRORRYPYZVNDP-GOSISDBHSA-N 380.835 4.295 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2cnn(-c3ccccc3)c2)o1 43277769 FYJGSCBPGGSZED-UHFFFAOYSA-N 375.476 4.063 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 224247647 AQPASOXSSFKAMM-ZDUSSCGKSA-N 387.863 4.411 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222674996 IDPFQOYQSMYBQJ-LJQANCHMSA-N 380.532 4.178 0 40 GIAB COc1ccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c2cccnc12 225644014 HAQHYGVRLMEUKL-OAHLLOKOSA-N 381.501 4.306 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1C 225703394 FANMXPVPCWYAGM-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2cccnc2)ccc1OCC(C)C 40287979 WQLCZBVANKMLIS-KRWDZBQOSA-N 392.459 4.434 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225457516 XMEITLIVSMROEG-LEWJYISDSA-N 394.559 4.220 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccccc1 224153902 GEMMCZOCYCTSJE-VXKWHMMOSA-N 397.507 4.444 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)Cc1cccc(Br)c1 225616526 OYUWOVMCRGYBNN-UHFFFAOYSA-N 389.293 4.160 0 40 GIAB C[C@H](NC(=O)Cn1ccc(=O)c2cc(Cl)ccc21)c1ccc(Cl)cc1 225725714 SVICHFGACQBRFD-LBPRGKRZSA-N 375.255 4.186 0 40 GIAB CCOc1ccc(CCCNC(=S)Nc2cccc(C(=O)OC)c2C)cc1 225622408 KUBJDFYYQJLRMO-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1Cl 222552812 CCNINHIWTZGHAE-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COC(=O)C[C@@H](c1oc(CSc2ccc(F)cc2F)cc(=O)c1O)C(C)C 95478505 WGQBBGVUEIIGBY-CYBMUJFWSA-N 398.427 4.219 0 40 GIAB CC1(C)CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cc1cscn1 585110270 AXOAOWTUAWIVIY-HNNXBMFYSA-N 384.423 4.083 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257290282 QCGWQHUPKFLASB-IBGZPJMESA-N 397.862 4.056 0 40 GIAB O=C(N1CCC[C@H](Cc2ccccn2)C1)C1(Cc2ccccc2F)CCOCC1 257276978 NVYHHRSIDSPLEB-LJQANCHMSA-N 396.506 4.041 0 40 GIAB Cc1cc(NC(=O)N2CCc3ccc(O)cc3CC2)nn1-c1cccc(Cl)c1 679157477 GWBKAROINBVDAV-UHFFFAOYSA-N 396.878 4.172 0 40 GIAB COc1ccc(SCC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 90608250 XPWDNKKMBVERDV-UHFFFAOYSA-N 385.485 4.068 0 40 GIAB CCCc1ccc(N2C[C@H](C(=O)Nc3ccc(O)c(C(C)C)c3)CC2=O)cc1 1636603762 CDUXWFNJYPPGLH-QGZVFWFLSA-N 380.488 4.460 0 40 GIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(Cc4ccccc4F)CC3)n2)cc1 58754355 SWXZTFSPISNEPC-QGZVFWFLSA-N 380.467 4.063 0 40 GIAB C[C@@]12C(=O)N(c3ccccc3O)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 5677112 XTKSKFBQGXFLTL-SGDKSWKTSA-N 381.431 4.179 0 40 GIAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)CC(C)C)CC3)c(=O)c2c1C 12336907 BOFDNXGOKNKWBP-UHFFFAOYSA-N 387.549 4.162 0 40 GIAB Cc1cc(Br)ccc1SCC(=O)Nc1nnc(C2CC2)s1 12853617 PZIKVYSGQMHIQH-UHFFFAOYSA-N 384.324 4.217 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)cc1 15344734 UCBRPGFVQXVIIX-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 15389502 OYDPBNSBIQUBJZ-OAHLLOKOSA-N 391.290 4.199 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 19081950 JPPYRTFLYWLVLC-NQIIRXRSSA-N 383.511 4.336 0 40 GIAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3cnn(C)c3)cc2)O[C@@H](C(C)C)C1 19711857 HGFBGCQAKMWHPX-VSKRKVRLSA-N 398.551 4.259 0 40 GIAB CC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1 6327938 AVVDOAFSNHAWMY-WJDWOHSUSA-N 398.846 4.216 0 40 GIAB COC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(Br)c1 226341731 FTHXQDHPGNORND-SNAWJCMRSA-N 382.641 4.263 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2N)c(Br)c1 226359453 YVTCNHQFYMJJCB-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB CCc1ccc(C2=CCN(S(=O)(=O)c3cccnc3C(F)(F)F)CC2)cc1 561539660 KYIRHOJIOVDKHJ-UHFFFAOYSA-N 396.434 4.141 0 40 GIAB Cc1cccc(N2CCN([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 27382741 SZPUKBCCSNNFJZ-OAHLLOKOSA-N 392.330 4.451 0 40 GIAB COc1ccc(CN2[C@@H](c3ccc(F)cc3)Nc3ccccc3S2(=O)=O)cc1 32986921 NUJVHCYJEMWKHN-NRFANRHFSA-N 398.459 4.150 0 40 GIAB CC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3ncc(C=O)s3)c2)CC1 2037846748 WYZOPJIXKDKFON-UHFFFAOYSA-N 388.493 4.209 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)Cc2ccc(Cl)cc2)CSC3)cc1 5077519 SRUUYVBHDPLKEW-UHFFFAOYSA-N 399.903 4.462 0 40 GIAB O=C(CSCc1ccccc1)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1775975987 SLKZBKLYTUWAEE-IRXDYDNUSA-N 375.925 4.164 0 40 GIAB Cc1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)c(Cl)cc1Cl 225662934 MEANRGYOMXZIHH-UHFFFAOYSA-N 397.283 4.435 0 40 GIAB O=C(CSc1ccc(-c2nc(-c3ccccc3)no2)cn1)NC1CCCCC1 49405620 XCMRBGNEJVWNOK-UHFFFAOYSA-N 394.500 4.340 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CC[C@@H](c2ccc3c(c2)CCO3)C1 585148720 AAWYLQXZNHXFMK-MRXNPFEDSA-N 377.362 4.150 0 40 GIAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc5ccccc45)ccc1c23 8715847 YPHXPGJEVIKBLQ-UHFFFAOYSA-N 388.448 4.384 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccncc1 40130209 LZCZYWOAAXRILR-OAHLLOKOSA-N 394.858 4.222 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)cc1 31031317 LSRXQGSBJLVSRO-AWEZNQCLSA-N 389.446 4.462 0 40 GIAB Cc1c(Cl)cccc1-n1ncc2c1N=C(O)C[C@]21C(=O)Nc2ccccc21 20720173 WRBZNZRUKZPEOW-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 693044 CRIQXPRTECDTTL-UHFFFAOYSA-N 389.293 4.016 0 40 GIAB O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)[C@H]1COc2ccccc2O1 818341 MVDRWUUMQXKJPL-QGZVFWFLSA-N 386.860 4.166 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(Cl)cc1Cl 841366 JIVJEJVYMKEPGD-UHFFFAOYSA-N 394.239 4.493 0 40 GIAB Cc1ccc(O)c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C)n3n2)c1 1001189 BFNDYWWVJOEIMU-UHFFFAOYSA-N 376.391 4.110 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl 1015288 FVWBLEHCKHZQQY-UHFFFAOYSA-N 377.849 4.311 0 40 GIAB CCOc1ncc(-c2nnnn2-c2ccc(C)cc2)c(-c2cccc(Cl)c2)n1 1034747 NNPDESJVISCEKF-UHFFFAOYSA-N 392.850 4.147 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 1364549 XUPBXRORUOKENK-UHFFFAOYSA-N 392.528 4.497 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc3sc4ccccc4n23)c1 2636382 IWDSDTXBZZZBKV-GFCCVEGCSA-N 396.497 4.266 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccccc2)nc2ccccc12 3247598 KWVBJFJEGVTGBA-UHFFFAOYSA-N 388.467 4.461 0 40 GIAB O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2ccccc2c1 4166866 AHSMKLRISKJBCK-UHFFFAOYSA-N 394.521 4.484 0 40 GIAB O=S(=O)(c1ccccc1)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 4176762 UTXXPKSBLJXUFX-NRFANRHFSA-N 381.522 4.375 0 40 GIAB CCOc1ccc2cc(C(N)=O)/c(=N/c3ccc(C(F)(F)F)cc3)oc2c1 4177535 DKTVLEKNXXTNLU-MOHJPFBDSA-N 376.334 4.182 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccc(F)c1 4679440 RUVZALKUZNSEIE-UHFFFAOYSA-N 390.443 4.267 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)c1ccccc1Br 5099284 JTAREGKLSSPKOU-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)c4cc(C)n(C)c4C)c(=O)c23)s1 5352125 GEPCETUSWOXPFA-UHFFFAOYSA-N 397.525 4.333 0 40 GIAB COc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc(OC)c1OC 6229743 BFKQGRYKHTYNDC-MDWZMJQESA-N 398.846 4.020 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccccc3)s2)c1 6280961 XDSQFQGRTPKDRQ-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1 6475731 JPSYXGOYDZSKDD-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)ccc1NC(=O)C(C)C 6546724 WJZSQXSYQMHRCJ-UHFFFAOYSA-N 399.516 4.033 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccccc2Cl)cc1OCC 6811482 IUERSVAXPUBMSU-UHFFFAOYSA-N 387.823 4.440 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2)cc1 7845844 YETNUWWIGWILEJ-UHFFFAOYSA-N 386.495 4.227 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1C 7971334 ZBYMWECIOJAVKI-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB CSc1ccc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 7978729 RWGJIXOLZFUBIO-UHFFFAOYSA-N 380.922 4.353 0 40 GIAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H](Sc1ccccc1)c1ccccc1 7986855 FCSMZPIAQLVNDG-AVRDEDQJSA-N 391.492 4.476 0 40 GIAB O=C(NCCc1ccccc1F)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8390714 UVRXDXANMDXOCJ-QFIPXVFZSA-N 389.426 4.252 0 40 GIAB CC(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n(C)c1 8414626 DXXSJHVIFWOFDI-INIZCTEOSA-N 390.439 4.079 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(F)cc3)ccc21 8959047 IOUMPWDURHVQNC-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CC(C)C 8959072 WNZXSDNGHOULMC-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB CC[C@@H](C(=O)Nc1nnc(CCc2ccc(OC)cc2)s1)c1ccccc1 9095433 CCLDHTLKIZMMBG-GOSISDBHSA-N 381.501 4.464 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3)c2C)cc1 10335257 WDLNJSSLWDZKDH-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 10985646 WVSBTOUDCOPXIK-UHFFFAOYSA-N 394.500 4.036 0 40 GIAB COc1ccc(OCCCC(=O)NCCOc2ccc3ccccc3c2)cc1 10995013 ISKQXUCKOGVZNH-UHFFFAOYSA-N 379.456 4.203 0 40 GIAB COc1cc2c(cc1CN1C[C@@H]3CCC[C@H](C1)C3(O)c1ccc(C)cn1)CCC2 12135297 NKCPQIUQJIUOOQ-OFFJZUQKSA-N 392.543 4.007 0 40 GIAB Cc1ccc(-c2cc(COC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)no2)cc1 12725604 SCHXSUQHCOBRQL-SFHVURJKSA-N 390.439 4.055 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12747344 JYOAMTAKPRGCQP-MRXNPFEDSA-N 377.362 4.454 0 40 GIAB CN1C(=O)c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2C1=O 12857219 ANVYTZOVZHCHAP-UHFFFAOYSA-N 382.847 4.016 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)SCc2nc(-c3ccccc3)no2)cc1 12986949 KCHFMOMVGKTYSZ-AWEZNQCLSA-N 381.457 4.200 0 40 GIAB O=S(=O)(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(F)cc1 13669123 IZUXBPMXPPAXFT-UHFFFAOYSA-N 389.423 4.022 0 40 GIAB CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1 13691242 RIVKSSMOSZMXKI-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB COc1ccc([C@@H](NC(=O)CN[C@@H](C)c2cccs2)c2ccccc2)cc1 14124192 NJRKIGIZDVTOMY-AOMKIAJQSA-N 380.513 4.313 0 40 GIAB Cc1cc(C)cc(C(=O)NCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 15625292 NDHGJUMXSSHQHX-GOSISDBHSA-N 393.512 4.007 0 40 GIAB Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)c1 17134326 QUGSJOMXQAHSRJ-MRXNPFEDSA-N 399.512 4.032 0 40 GIAB COc1ccccc1-c1noc(CCC(=O)Nc2cccc3ccc(C)nc23)n1 19656168 ZKCYGQRVOKDHBR-UHFFFAOYSA-N 388.427 4.173 0 40 GIAB Nc1ccc(-c2ccc([C@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)nc2)cn1 19691765 DOHSHJARQULHDZ-JOCHJYFZSA-N 397.482 4.113 0 40 GIAB Cc1nc([C@H]2CCCCN2CC(C)(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764419 ANWGWOLWMCFTPM-HXUWFJFHSA-N 398.526 4.427 0 40 GIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCc3ccccc3C2)cc1 20120927 RFHJPWJXTJBWQI-HSZRJFAPSA-N 399.473 4.008 0 40 GIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)C3CCC(C)CC3)cc21 20853352 RYPGRXNZWPJWJW-UHFFFAOYSA-N 398.551 4.208 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)Nc1nc(CN2CCc3ccccc3C2)cs1 21681439 KEUANLFAZHUFQK-MRXNPFEDSA-N 393.512 4.107 0 40 GIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccccn1 25542317 VJXCGEJLJWTLIZ-UHFFFAOYSA-N 382.485 4.393 0 40 GIAB O=C(Cc1noc2ccccc12)NCc1ccc(CN2CCc3ccccc32)cc1 27588835 QEZHWURECYHDMX-UHFFFAOYSA-N 397.478 4.249 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccn(Cc2ccc(F)cc2)n1 28225318 VVKGULKLFJFWSE-AWEZNQCLSA-N 387.842 4.438 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCC[C@H]3CCCO3)c3cnn(C(C)C)c3n2)cc1 29787406 YNRIYSJNXHJCMJ-GOSISDBHSA-N 392.503 4.287 0 40 GIAB COCCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc2ccccc21 32741593 NLNPOODKGIBGAZ-HXUWFJFHSA-N 395.528 4.139 0 40 GIAB CCn1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 32787486 FZQIOCZLCSYDDL-UHFFFAOYSA-N 381.907 4.273 0 40 GIAB CC(=O)O[C@@H]1C=C2O[C@@](C)(CC1)[C@H]1CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1[C@H]2C 33769502 WUKVLOYVYZNWAP-AXYNBTRTSA-N 390.520 4.395 0 40 GIAB O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 33872730 JMXOUAKMLYLYLE-MDZDMXLPSA-N 389.908 4.450 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1cccc(F)c1 35312804 LZWLQFFYIMNBQX-IHWFROFDSA-N 399.441 4.312 0 40 GIAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C/c1ccc2c(c1)OCO2 35648022 DRXFANPDAXSXCB-GIDUJCDVSA-N 376.796 4.099 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(C)nn1-c1cc(C)cc(C)c1 40023503 ZXBSQBRSWJCDHI-UHFFFAOYSA-N 391.471 4.190 0 40 GIAB CCOc1c(Br)cc(Cl)cc1NC(=O)c1ccc2c(c1)OCO2 40034673 QAFSLCCHTVVYJG-UHFFFAOYSA-N 398.640 4.482 0 40 GIAB CC(=O)N[C@@H](C)CCc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1 40063406 JQANVLBJEGLYMD-HNNXBMFYSA-N 395.528 4.304 0 40 GIAB O=C(c1cccs1)N1CCN(Cc2csc(C3CCCCC3)n2)CC1 40105754 QERMSKQTQUTXMK-UHFFFAOYSA-N 375.563 4.210 0 40 GIAB C[C@H](NC(=O)N(C)[C@H]1CCc2ccccc21)c1nc(-c2ccc(F)cc2)no1 50137968 IVAGLFFHFPSETD-UGSOOPFHSA-N 380.423 4.266 0 40 GIAB COc1ccccc1C1(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)CCOCC1 56459286 COFCOYDOQXRNGC-UHFFFAOYSA-N 392.499 4.272 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)C1(c2cccc(F)c2)CCOCC1 57196785 PREDMQGZRZAQDT-UHFFFAOYSA-N 383.341 4.411 0 40 GIAB O=C1CSc2ccc(C(=O)OCc3csc(Nc4ccccc4)n3)cc2N1 58101083 MIHSARXTQTVCDO-UHFFFAOYSA-N 397.481 4.288 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(N(C)C)cn3)cccc2c1=O 58419095 VIMYPGOWVAPTCV-UHFFFAOYSA-N 399.450 4.482 0 40 GIAB NC(=O)c1ccccc1NC(=O)CCN1c2ccccc2Sc2ccccc21 58432306 FFLCNVRBQHMSKT-UHFFFAOYSA-N 389.480 4.417 0 40 GIAB O=C(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1cc(Cl)ccn1 60867451 ZVERTGGYORCVMO-IBGZPJMESA-N 394.837 4.395 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)N(C)[C@@H](C)c3ccccc3F)c2=O)c1 63725088 AZGHZOWEAMNKCE-KRWDZBQOSA-N 378.447 4.177 0 40 GIAB O=C(NC[C@@H]1CCCOC1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 65593580 CVEUASMXOKIPOD-HNNXBMFYSA-N 380.419 4.304 0 40 GIAB Cc1noc(C)c1CN1CCC2(CC1)C[C@H]2c1nnc(-c2cccc(F)c2)o1 71890585 QOSLJOPJEUQTFH-SFHVURJKSA-N 382.439 4.250 0 40 GIAB COCc1nc(N[C@@H](C)CC[S@@](C)=O)c2c(-c3ccccc3)csc2n1 78967853 CXUFWYVKLGEYEE-NRRJATNASA-N 389.546 4.074 0 40 GIAB CC(=O)Nc1ccc(NC(=O)N(C[C@@H](O)c2ccccc2)C2CC2)c(Cl)c1 79015230 GAQMQYPASHWBGB-LJQANCHMSA-N 387.867 4.028 0 40 GIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCCCC1)c1cnc2ccccc2n1 84603904 OHQCJZDQSJPMDS-UHFFFAOYSA-N 394.862 4.162 0 40 GIAB CC1(C)C[C@@H](NC(=O)NCC2CCN(c3ccncc3)CC2)c2ccccc21 90142385 LCSZEYBIVMKJDM-OAQYLSRUSA-N 378.520 4.020 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC[C@@H]3Cn3ccnc3)cn2)cc1C 95409094 RTWLUXBEXGETSS-LJQANCHMSA-N 391.475 4.384 0 40 GIAB FC(F)(F)c1ccccc1[C@H]1CCCCC[C@@H]1Nc1ccc2nnnn2n1 95458758 UHXZPXVBRSVJJH-HIFRSBDPSA-N 376.386 4.067 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)c1 95956547 JCJZNIAMFQWJHU-UHFFFAOYSA-N 377.444 4.328 0 40 GIAB COc1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(Cl)s3)c[nH]2)cc1 96296169 KCGLLPPVCNTDRH-INIZCTEOSA-N 389.908 4.374 0 40 GIAB biogenic,in-vitro CC(=O)c1cccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 100419831 KYWGZPGANSWBTI-FGZHOGPDSA-N 395.478 4.345 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1Cl 100744153 DOJHICOSMFRWIN-OYUDYFSCSA-N 395.842 4.095 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)[C@H]2C1 102553790 CWPKCHXUYDTENL-PMACEKPBSA-N 375.424 4.060 0 40 GIAB C[C@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102810275 GMWCFWKGMYONFA-AUTFKDSJSA-N 395.568 4.466 0 40 GIAB CCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 113895708 VFDATVSCBGWAMV-UHFFFAOYSA-N 395.908 4.222 0 40 GIAB CC[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccc(C)c(C)c1 219286839 WLDRJIGAWWYZQP-SFHVURJKSA-N 394.924 4.209 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223312058 HCYWEECQXHSCFY-DENIHFKCSA-N 380.532 4.341 0 40 GIAB C[C@H](NC(=O)c1cc2c(ccc3ccccc32)o1)c1ccc(S(C)(=O)=O)cc1 223849790 KUTMDXOXGCFULU-AWEZNQCLSA-N 393.464 4.481 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccccc1 224156652 MEBBFNUFVFVTDQ-VXKWHMMOSA-N 397.507 4.444 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=O)CSCc1ccc(Cl)cc1F 224844098 PZMFMUYPRINMEL-QGZVFWFLSA-N 386.964 4.483 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225132363 XXYYBVSCOSHECX-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225233013 OPHWKEFMNDDXAC-OALUTQOASA-N 398.522 4.317 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1 225576918 VQBHVWUFIRZSLC-KRWDZBQOSA-N 384.501 4.370 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(CC(C)C)OC)ccc1OCC(C)C 225793117 SDTBCJHIKOBCCP-OAQYLSRUSA-N 379.497 4.288 0 40 GIAB CCOc1ccccc1CCCNC(=O)COc1cccc(C(F)(F)F)c1 225811626 YLDZOLBNMNRCFL-UHFFFAOYSA-N 381.394 4.232 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1)C1CC1 225857751 ADZABURSWWWRMJ-NRFANRHFSA-N 377.481 4.042 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@H](c4noc(-c5ccsc5)n4)C3)oc12 238906785 RXAQWYMTMMWVPH-ZDUSSCGKSA-N 395.440 4.183 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1O 260762919 HVFUZUNPSXRJAS-HPEXNQPKSA-N 375.881 4.039 0 40 GIAB Cc1occc1C(=O)N1CCC[C@@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306128194 GTRFDKVEBPGRMV-MRXNPFEDSA-N 392.484 4.379 0 40 GIAB Cc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2CC(=O)O)cc1C 408878384 BABCJIOSHYKNSS-UHFFFAOYSA-N 382.441 4.496 0 40 GIAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@@H]2CCc3ccccc3OC2)n1 511685740 HVCQNQHVESCNSR-MRXNPFEDSA-N 391.471 4.158 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC[C@H](Oc2ccncc2Cl)C1 575413857 GNQHRZJXISAJSJ-AWEZNQCLSA-N 385.876 4.152 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@H](c2ccn(C)n2)C1 575616973 URTYIRDQUZMBJV-AWEZNQCLSA-N 384.867 4.057 0 40 GIAB CCc1cccc2c1OCC[C@H]2NC(=O)c1cccc(Oc2cnccn2)c1 605625082 DWLGTHUCXSSGGP-LJQANCHMSA-N 375.428 4.085 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)N1CCC[C@H]([C@@H]2CCCCO2)C1)CC3 664609628 JMGFIDNTLZRBEM-IXFSTUDKSA-N 395.547 4.324 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2N1c1ccc(F)cc1 1615161470 YNPULBRDLGGZAO-NQIIRXRSSA-N 381.495 4.059 0 40 GIAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCO1 2091099 RZFJEVAFDTYBME-OAHLLOKOSA-N 377.437 4.239 0 40 GIAB c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1 2506053 FJTJSQTVHIUWGE-UHFFFAOYSA-N 378.442 4.054 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc21 3311095 TXCWMXVUXORRCR-UHFFFAOYSA-N 396.450 4.314 0 40 GIAB C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1 3436902 MVWQWSSWPCCNGU-OAHLLOKOSA-N 389.407 4.266 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(I)cc1 3608315 WBGKZYTTYFGJRK-UHFFFAOYSA-N 390.224 4.344 0 40 GIAB CCN1C(=O)N/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 4516847 UWMJSNVTUZHNBG-WOJGMQOQSA-N 379.847 4.256 0 40 GIAB O=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1cccc(F)c1 4852640 SJCYLHOVBKEWCQ-UHFFFAOYSA-N 392.459 4.350 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C1CCCCC1 4925473 JHKAWVKRTRFPLN-UHFFFAOYSA-N 384.427 4.240 0 40 GIAB Cc1cc(C)cc(-n2c(SCC(=O)c3ccc[nH]3)nc3ccccc3c2=O)c1 4978496 MYCAMXOIVYDDQW-UHFFFAOYSA-N 389.480 4.306 0 40 GIAB CC(C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1ccccc1 4979602 FZMRIQUOSXQARK-UHFFFAOYSA-N 388.467 4.322 0 40 GIAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccco3)C[C@H]21 5092951 HVXZSAMESAFWIJ-GOSISDBHSA-N 381.476 4.032 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(C)o1 5139975 NQQZPZNIXZGRAA-UHFFFAOYSA-N 385.416 4.124 0 40 GIAB CCCCCC(=O)Nc1ccc(C(=O)CSc2nnc3ccccn23)cc1 5212897 BBBXDCCXLKORLZ-UHFFFAOYSA-N 382.489 4.223 0 40 GIAB CNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F 5248249 BXYYLVXQABEBQQ-UHFFFAOYSA-N 386.786 4.028 0 40 GIAB CCOC(=O)c1c(NC(=O)CCOc2ccccc2)sc2c1CC[C@@H](C)C2 5710285 HAVZRLAJGARWHR-CQSZACIVSA-N 387.501 4.457 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccccc3F)C2=O)c1 6967286 CHPHKIKXBBNCPA-CPNJWEJPSA-N 375.403 4.018 0 40 GIAB O=S(=O)(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)OCCCO2 7057551 LCPBDSZAJWFPNH-UHFFFAOYSA-N 395.480 4.240 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2)c(C)c1 8333579 USTJIIMRZJSTLV-UHFFFAOYSA-N 383.966 4.477 0 40 GIAB CCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 8340058 CTMWLJIDVKIEBS-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nnnn1C1CCCC1)c1cccc2ccccc12 8389114 YFPZJWOWRGZYAX-OAHLLOKOSA-N 395.532 4.475 0 40 GIAB CCn1ncc2c(C(=O)Nc3ccccc3OC)cc(-c3cccs3)nc21 8734243 WDDLJWKKKGJAQN-UHFFFAOYSA-N 378.457 4.441 0 40 GIAB CC(C)n1nnnc1SCc1csc(COc2ccc(Cl)cc2)n1 8735365 HYOWHHCWQPQMJO-UHFFFAOYSA-N 381.914 4.235 0 40 GIAB COc1ccc(-c2nn(Cc3cccc(C)c3)c(=O)c3nc(C)sc23)cc1 8955414 YLHUESWNADPULB-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc2c(s1)CCCCC2 9469860 KJJYWKOWFCSMAV-UHFFFAOYSA-N 384.545 4.126 0 40 GIAB Nc1nc(CSCCCOc2ccc(F)cc2)nc(Nc2ccccc2)n1 10037735 HLIFREXPAAGVIH-UHFFFAOYSA-N 385.468 4.039 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429160 IAICITVFJKIQEY-CQSZACIVSA-N 389.293 4.455 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(I)cc2)cc1 10977879 ONYGXJFNYJHYTG-LBPRGKRZSA-N 395.240 4.181 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4S3)n2)cc1 11478740 XWVCBIZZAUGYIN-GOSISDBHSA-N 395.509 4.424 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1snnc1C 11914116 KGKUWLHUCBPCRO-UHFFFAOYSA-N 387.486 4.312 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1 12148516 NNROMTHHIAQROV-QHCPKHFHSA-N 385.467 4.036 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN[C@H](C)CCc4ccco4)n3)cc2)n1 12337074 KMMPJZCBIGEONZ-OAHLLOKOSA-N 389.459 4.206 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1)O[C@H](C)C2 12587821 JOYORJCXNAPNGU-KGLIPLIRSA-N 382.460 4.050 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(-n4cccn4)cc3)cc2)cs1 12621145 JJMXLHCMVGQLEJ-UHFFFAOYSA-N 388.496 4.277 0 40 GIAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 12905664 NHKPGOBXPJPPBA-GOSISDBHSA-N 389.517 4.155 0 40 GIAB COc1ccccc1[C@@H]1N=C(Nc2cccc(C)c2C)N=C2N=C(C)C=C(O)N21 13592097 DZAKCSVFUMPWKK-HXUWFJFHSA-N 389.459 4.324 0 40 GIAB CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 13673155 MEVOFZTURZPAGU-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714117 JQIITRADHDTKRD-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13944385 GZMIRCMULSSQIN-CQSZACIVSA-N 386.521 4.050 0 40 GIAB CCOc1ccc(OCC)c(C(=O)Nc2cccc(C(=O)N(CC)CC)c2)c1 14119448 UYVBUABKLNHWRZ-UHFFFAOYSA-N 384.476 4.218 0 40 GIAB CC(=O)N1CCC[C@H](c2cc(Oc3cccc(F)c3)nc(-c3ccncc3)n2)C1 19017019 YJSKPOZYRSVAMC-KRWDZBQOSA-N 392.434 4.196 0 40 GIAB COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2cc3cc(C)ccc3o2)cc1 19221351 UNRJPFXADKDFNZ-QFIPXVFZSA-N 387.439 4.261 0 40 GIAB Cc1ncc(CN2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cn1 19564387 CJBRPYGVUIGVHB-CQSZACIVSA-N 391.397 4.028 0 40 GIAB O=C(N[C@H](NCc1ccco1)C(Cl)(Cl)Cl)c1ccccc1Cl 19790478 ORCCSZHTNVXTAP-ZDUSSCGKSA-N 382.074 4.149 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)OCc3cc(-c4ccccc4)no3)cc2NC1=O 22132468 KNABXQBYEUFJKA-LBPRGKRZSA-N 380.425 4.131 0 40 GIAB COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(Cl)c1OC 22739201 KZDDKPXOHHTHJA-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)Nc1ccc(C(F)(F)F)cc1 23127322 JADCSKVKWZNBCS-UHFFFAOYSA-N 390.317 4.270 0 40 GIAB COc1cccc([C@H](NC(=O)/C=C/c2ccc(F)c(Cl)c2)c2nccn2C)c1 24018810 VWVRYWIOQKZCBC-JCOOBLOPSA-N 399.853 4.140 0 40 GIAB COc1cc(CN[C@H](C)c2cccc(Br)c2)cc(OC)c1OC 28925677 IIOCEPNVTQOIGG-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@H]4CCCO4)c(C)c3cc2c1C 30819188 IGOMEAMRKDZFNR-MRXNPFEDSA-N 397.471 4.001 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccccc2)cc1OC 30855548 VPERIZOHHVBIFS-OAHLLOKOSA-N 391.558 4.234 0 40 GIAB Cc1ccc(/C=C/c2nc(SCc3nc(Cc4ccccc4)no3)n[nH]2)o1 31655390 NUZJCVLTHMEFPJ-MDZDMXLPSA-N 379.445 4.143 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1sc(NC(=O)C2CC2)cc1C 32805831 WBQSWYSHBKQCNO-UHFFFAOYSA-N 390.480 4.215 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1 33899646 OPHBHRODNWJTFZ-KPKJPENVSA-N 378.453 4.080 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1 34827616 NHQZWDCNEJJOGT-VXKWHMMOSA-N 394.540 4.331 0 40 GIAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4cccnc4)n3)ccc21 35313292 DWBVNMIPBKZSMC-UHFFFAOYSA-N 392.484 4.003 0 40 GIAB CCOC(=O)N1CCC[C@@H](C(=O)Oc2ccc(OCc3ccccc3)cc2)C1 40059802 KRXXLPAWQXRYLJ-GOSISDBHSA-N 383.444 4.040 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 40103424 QNHMMKPFJDSYNG-UHFFFAOYSA-N 391.874 4.370 0 40 GIAB CC1CCN(c2ccc(CNC(=O)CCc3c[nH]c4ccccc34)cn2)CC1 40122059 AZRXXKSLKIRXEL-UHFFFAOYSA-N 376.504 4.048 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2ccsc2)CC(O)=N3)c(OC)c1 44901143 KCAFLEZRSXSWSE-ZDUSSCGKSA-N 398.440 4.378 0 40 GIAB COc1ccc(CCNC(=O)Nc2ccc(SC(F)F)cc2)cc1OC 48325049 BAWNGUPPPZAETF-UHFFFAOYSA-N 382.432 4.383 0 40 GIAB CN(C)[C@H](CNC(=O)Nc1cccc(OCc2cccnc2)c1)C1CCCCC1 58341915 UBPZOEIFBIVEGI-JOCHJYFZSA-N 396.535 4.293 0 40 GIAB COc1c(Cl)cc(C(=O)NCc2ccccc2-n2ccnc2C)cc1Cl 58365643 DOKFFJQCCFTMCW-UHFFFAOYSA-N 390.270 4.426 0 40 GIAB CC(C)CCOc1cccc(NC(=O)CCCn2cnc3ccccc3c2=O)c1 58440081 CRYFGOVBGJBBHL-UHFFFAOYSA-N 393.487 4.240 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 59351929 OVDWQTLNIRPHOI-OLZOCXBDSA-N 378.266 4.102 0 40 GIAB CN(C(=O)c1ccc2c(c1)COC2)[C@]1(c2ccccc2Cl)CCCCC1=O 64388462 NEPWCHXSBIUDHA-QFIPXVFZSA-N 383.875 4.481 0 40 GIAB CCn1cc(-c2nc(-c3cc(OC)cc(OC)c3)no2)c(=O)c2cc(C)ccc21 64960968 ICYMMMLJAWWGJE-UHFFFAOYSA-N 391.427 4.064 0 40 GIAB O=C(Cc1ccccc1)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl 68732623 FIUOUOINZNMPLZ-UHFFFAOYSA-N 392.886 4.494 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)NC[C@H](C3CCCCC3)N(C)C)c2)n1 69585952 YUGDIDFDHVNBEH-OAQYLSRUSA-N 381.524 4.084 0 40 GIAB CCCC(=O)N1CCC(C(=O)N2CCC[C@H]2Cc2cccc3ccccc23)CC1 69977630 MJZCSRRTOIVYSL-QFIPXVFZSA-N 392.543 4.412 0 40 GIAB CC(=O)c1cn(CCC(=O)Nc2nc(-c3cccnc3)cs2)c2ccccc12 71284260 CHVZWGCDYOPRHC-UHFFFAOYSA-N 390.468 4.391 0 40 GIAB C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Br)c1 71869584 FSSKJVRQZZZSKQ-OAHLLOKOSA-N 388.309 4.042 0 40 GIAB C[C@H](OC(=O)c1cnn(Cc2ccccc2Cl)c1)c1nc2ccccc2n1C 72307929 PGYYKBKXTWNQLJ-AWEZNQCLSA-N 394.862 4.390 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3cccc(F)c3)n2)C1)Nc1nccs1 72348883 ICUWFWLBVYXULY-MRXNPFEDSA-N 396.491 4.162 0 40 GIAB O=C(c1cccnc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 72349112 JYQICRPISVDTKB-UHFFFAOYSA-N 375.447 4.226 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3ccc(Nc4cccc(C)n4)cn3)C2)c(C)n1 72353359 PWTSGNCPPWRWIJ-LJQANCHMSA-N 390.535 4.433 0 40 GIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 72378918 DHMVTMUGYAJJGK-FQEVSTJZSA-N 392.478 4.436 0 40 GIAB COc1cc(CN[C@H](C)[C@@H](OC)c2ccccc2F)cc(OC)c1OC(F)F 95463789 VNAKQHFGCLTCFN-KZULUSFZSA-N 399.409 4.310 0 40 GIAB COCCn1ccc2cc(C(=O)Nc3nc(-c4ccccn4)cs3)ccc21 95474417 GDBVBQCJMNQJFR-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB Cc1cccc(NC(=O)CN2CCC(c3nnc(-c4ccsc4)o3)CC2)c1C 96024365 NMJQMQPRAGSKLZ-UHFFFAOYSA-N 396.516 4.233 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN1c1nc2ccccc2o1 96122601 GHSJMHRWGZCAML-MRXNPFEDSA-N 389.377 4.132 0 40 GIAB COC(=O)c1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)c(Br)c1 98210748 MTJXMWYQYZAIFP-SECBINFHSA-N 397.065 4.039 0 40 GIAB CN(C)Cc1nc(N[C@@H]2C[C@H]3CC[C@H]2O3)c2c(-c3ccccc3)csc2n1 108356075 BKJPBQGZMPKFEK-DJIMGWMZSA-N 380.517 4.152 0 40 GIAB O=C(NCc1ccc([C@H](O)c2ccco2)s1)c1cc(-c2ccccc2)on1 206684537 NRJTYAOHBORRGD-LJQANCHMSA-N 380.425 4.008 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)ccc3C)n2)c1 219076847 SNOZRLISFYXSAS-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 222454844 CDPJNHVHSAGNMW-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 222884036 FEPOODFMFUBCDY-NRFANRHFSA-N 386.923 4.409 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(Cc2ccncc2)cc1 224464620 BTLVIAHTWXSMSN-JOCHJYFZSA-N 376.456 4.477 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(C)cc1C)S(C)(=O)=O 224646581 FHCMKNOALDLQNN-IBGZPJMESA-N 396.597 4.182 0 40 GIAB Cc1cc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)ccc1Cl 224675477 DDLLJLSQCNTZJL-UHFFFAOYSA-N 386.923 4.330 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225013740 CEHAJNSEIKTKOP-MOPGFXCFSA-N 398.572 4.419 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225052362 GJFIDOVKOYRUTH-UXHICEINSA-N 380.532 4.178 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2C)cc1C 225200098 YQRQVNXYUGCGIE-QGZVFWFLSA-N 388.533 4.187 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225443674 IBFPUIMYMADFJE-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB O=C(NCc1cccnc1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 225465199 PUNLSDHRVOPDJN-UHFFFAOYSA-N 396.903 4.474 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(OC)c(Cl)c1 225497978 RLEROYUERKOEEC-INIZCTEOSA-N 375.852 4.389 0 40 GIAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NC2CCCC2)n1 226006976 NJYTYKGNCFSYLD-LLVKDONJSA-N 387.475 4.103 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 253498965 QEEBRPGZBVVINN-IULRZNNESA-N 386.532 4.242 0 40 GIAB CCOc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@H](c2ccccn2)N(C)C)CC1 257218860 DEPWMDAOCPZFAD-DNVFCKCGSA-N 395.547 4.319 0 40 GIAB Cc1noc(C)c1-c1cccc([C@@H]2CN(Cc3ccc4cc[nH]c4c3)CCO2)n1 257233032 GNLHFIPVOBASHE-QFIPXVFZSA-N 388.471 4.408 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NC[C@@H](O)c1ccc(-c2ccsc2)o1 390831226 QNTAMZZTXADMGZ-OAHLLOKOSA-N 379.840 4.193 0 40 GIAB COCCn1c(SCCOc2ccccc2)nnc1-c1ccc(Cl)cc1 409105643 NRXCWGRBNXOHTR-UHFFFAOYSA-N 389.908 4.416 0 40 GIAB O=C(NCCCCn1ccnc1)Nc1cc(Cl)ccc1OCC1CCC1 525972282 JLYDNVUDORFYCU-UHFFFAOYSA-N 376.888 4.317 0 40 GIAB CCCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cc(C)c(C)o1)C2 585107507 YMAHJROLILUPJZ-HSZRJFAPSA-N 390.487 4.054 0 40 GIAB Fc1cccc(COc2ccc(Nc3ncnc4c3CNCC4)cc2Cl)c1 585263987 VAWBSWWDJNVMAA-UHFFFAOYSA-N 384.842 4.237 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(COc2ccc(Cl)cc2)n1 585265466 MLWTVJNYNKXVRI-UHFFFAOYSA-N 397.862 4.086 0 40 GIAB Cn1ccnc1[C@@H]1N(C(=O)c2cc(OCc3ccccc3)cs2)CC1(C)C 627581798 VFBZURWXDLBZIU-SFHVURJKSA-N 381.501 4.284 0 40 GIAB Cc1cc(Cl)cc(Br)c1OCc1nnc([C@H]2CCCOC2)o1 643651847 WXUXAGHDZCECGX-JTQLQIEISA-N 387.661 4.267 0 40 GIAB COc1ccc([C@@H]2O[C](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1 1560411601 IMCIMIOFXWYEJK-HKUYNNGSSA-N 398.435 4.319 0 40 GIAB COc1cccc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c1 1615156043 JSYSSFPUYZHIGB-QHCPKHFHSA-N 382.479 4.498 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2cccs2)cc1 1775977137 GJJIHZHWVCRXGT-SFHVURJKSA-N 387.501 4.496 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 835317 STJIVKMVCRUPOQ-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C)c2C)c1 1343584 ROKOHWWCELWJJC-HXUWFJFHSA-N 379.460 4.141 0 40 GIAB COc1ccc(CCC(=O)N(CC(C)C)c2nnc(-c3cccnc3)s2)cc1 1356926 CLHBXPSHGODSNE-UHFFFAOYSA-N 396.516 4.231 0 40 GIAB CCOC(=O)Cn1nc(-c2cccc(OC)c2)c(CC)c1-c1cccc(OC)c1 2733535 OLUQBGORLLASJL-UHFFFAOYSA-N 394.471 4.360 0 40 GIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2 3635572 AVTHDMOEZCJUIG-UHFFFAOYSA-N 385.466 4.204 0 40 GIAB O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1ccccc1Oc1ccccc1 4492967 APWNOBDOOVWQHZ-UHFFFAOYSA-N 386.407 4.001 0 40 GIAB COc1ccc(C[C@@H](NC(=O)c2ccnc(Cl)c2)c2ccc(OC)cc2)cc1 21710959 UOIPYTCCIPXSJQ-HXUWFJFHSA-N 396.874 4.466 0 40 GIAB CCc1cc2cccc(C)c2nc1SCC(=O)NCc1ccc2c(c1)OCO2 4849283 FTVNNUZEXZVAAC-UHFFFAOYSA-N 394.496 4.243 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(C)cc3C)C2=O)c1 6967274 YHQNFLPJSIVCHQ-KGENOOAVSA-N 385.467 4.495 0 40 GIAB O=C(Nc1cccnc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 7094494 HXYFDBRJLACWKJ-QFIPXVFZSA-N 389.480 4.108 0 40 GIAB CC(=O)Nc1ccc(C(=O)COc2ccc(Br)cc2Cl)cc1 7645997 VYECCADSLDOPAQ-UHFFFAOYSA-N 382.641 4.323 0 40 GIAB OCCn1ncc2c1CCC[C@@H]2Nc1ncnc2sc(-c3ccccc3)cc12 32932675 TXDUWPNMROGDQT-KRWDZBQOSA-N 391.500 4.037 0 40 GIAB CC[C@@H](CO)NCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl 8326392 JGCKATPDPCYDGM-INIZCTEOSA-N 384.303 4.442 0 40 GIAB Cc1ccc(-n2nc(C(=O)O)nc2-c2ccc(Br)cc2)cc1Cl 8730860 MSEDZCLGAJXFAF-UHFFFAOYSA-N 392.640 4.357 0 40 GIAB CCC(=O)c1ccc(OC[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 23043491 ZWKOBKFRDNYJOH-AWEZNQCLSA-N 392.377 4.088 0 40 GIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 9859217 WHHBFURWKBCJAO-CQSZACIVSA-N 386.498 4.040 0 40 GIAB CN(C)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1 58402430 VHMLFYQSQJFEDK-UHFFFAOYSA-N 377.288 4.438 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cn2ncn(-c3ccccc3)c2=S)c1 12544046 DSJLSQCRCMZSCI-LJQANCHMSA-N 396.516 4.215 0 40 GIAB COc1cc(CNC(=O)NCCC(c2ccccc2)c2ccccc2)ccn1 24666442 LCXFUMPHTZLEII-UHFFFAOYSA-N 375.472 4.112 0 40 GIAB COC(=O)c1cc(NC(=O)COc2cccc(C(C)(C)C)c2)c(F)cc1F 24831331 XQWNUSSCGDGKGV-UHFFFAOYSA-N 377.387 4.066 0 40 GIAB CCc1cccc(C)c1Nc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1 3274292 LSDBSGZEGWFLPN-UHFFFAOYSA-N 387.505 4.473 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1 55945917 GTXWVXYRQNRZSO-DOTOQJQBSA-N 382.357 4.198 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc(-n3cccc3)cc2)C2CC2)c1 25807999 RVUXSSFWZYEMFR-UHFFFAOYSA-N 376.456 4.299 0 40 GIAB CCn1ccc2cc(NC(=O)CCC(=O)N3CCC(c4ccccc4)=N3)ccc21 57985359 QDRIXUPLDPSOBN-UHFFFAOYSA-N 388.471 4.017 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1 20048609 KUBWYEUKTZVWDL-HNNXBMFYSA-N 399.203 4.226 0 40 GIAB COc1ccc2cc(CN(C)[C@H](C)C(=O)NCc3ccc(F)cc3)ccc2c1 10131011 WWSFZYNFNQHASU-MRXNPFEDSA-N 380.463 4.124 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)c1cccs1 10137906 XJFSCPWHRDQGGX-BMIGLBTASA-N 385.316 4.500 0 40 GIAB CCCC(=O)Nc1nc2cc(Br)c(N)c(Br)c2s1 20134497 SYDDSGBHBULADL-UHFFFAOYSA-N 393.104 4.142 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8987981 MSKDHYQFCQJTDO-KRWDZBQOSA-N 393.874 4.379 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21 22508239 SPWHBANTZLSVLA-UHFFFAOYSA-N 387.867 4.043 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccccc2OC)N2CCCCCC2)cc1 27793755 KUNMZHQKPFZLDA-NRFANRHFSA-N 382.504 4.051 0 40 GIAB biogenic CCOc1ccccc1NC(=O)[C@H](C)Sc1ccc(Br)cn1 45025913 IKHLYYOBRALYAH-NSHDSACASA-N 381.295 4.362 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N(Cc1c(F)cccc1Cl)C1CC1 10517222 OPOKDBMCDXICBQ-UHFFFAOYSA-N 375.799 4.111 0 40 GIAB Cc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2cnccn2)cc1 2232642 CTWZOCFSVAFJER-UHFFFAOYSA-N 377.448 4.464 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 12755730 GGSKRZABZBPEMX-CQSZACIVSA-N 386.858 4.263 0 40 GIAB CCn1nc(C)c(-c2nn3c(-c4cc(Cl)ccc4F)nnc3s2)c1C 36354113 IUROHHJJZPZSSL-UHFFFAOYSA-N 376.848 4.146 0 40 GIAB Cc1ccc(-c2nnc(SCc3cccc(Br)c3)n2N)cc1 2387869 OYXUVQDRNMGSJV-UHFFFAOYSA-N 375.295 4.022 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccccc3C)n2)c(F)c1 10993931 REMUUHNPTAIUPZ-UHFFFAOYSA-N 383.448 4.397 0 40 GIAB Oc1ccccc1-c1nc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn2n1 2436298 OCGPYYDPPCUUEK-UHFFFAOYSA-N 397.225 4.143 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)NC[C@@H](c2cccc(F)c2)N(C)C)n1 48364851 CLQLFUGZNFEOBI-NRFANRHFSA-N 395.482 4.053 0 40 GIAB COc1ccc(NC(=O)c2ccc(CN3CCn4cccc4[C@H]3C)cc2)cc1 12866670 SNFSMIUQHWMWGO-QGZVFWFLSA-N 375.472 4.326 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2c2ccccc12 3496084 CNCFUHNOOKZWIM-OAHLLOKOSA-N 376.485 4.160 0 40 GIAB COc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2N)cc1 3417207 YSONPRPUWNQBRQ-UHFFFAOYSA-N 395.513 4.083 0 40 GIAB CC(C)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)c(O)c(C(C)C)c1 3533813 PZUAJOMHSYUFHI-UHFFFAOYSA-N 386.473 4.065 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2ncsc2c1 4275394 CBCRNBSXMCAQAC-UHFFFAOYSA-N 395.465 4.443 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1 5180310 KWNNJXUIQWVJSB-UHFFFAOYSA-N 396.560 4.211 0 40 GIAB C[C@@H](Sc1nnc(Nc2ccccc2)s1)c1nc2ccccc2c(=O)[nH]1 6465853 HNDVWLGHQKIWGO-LLVKDONJSA-N 381.486 4.372 0 40 GIAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc2ccccc2n1 14201686 AYZIMEWWUGZRDX-UHFFFAOYSA-N 398.447 4.057 0 40 GIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 6589620 CCRJACGMEWIZPS-UHFFFAOYSA-N 384.501 4.098 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2sccc2-c2ccccc2)CC1 6607625 TWENIWAFLJFUSA-UHFFFAOYSA-N 378.497 4.386 0 40 GIAB COc1cccc(-c2nc(-c3cc(C)n(-c4ncn[nH]4)c3C)cs2)c1OC 21474224 LUQUKCNXNHYPGC-UHFFFAOYSA-N 381.461 4.020 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1 4816695 SKTXAJRVPBMXDP-OALUTQOASA-N 396.878 4.418 0 40 GIAB Cc1ccc(SCCNC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1C 26244458 QRJKYWNEBLMXFO-FQEVSTJZSA-N 385.529 4.383 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1c(C)noc1C 7061154 OERSLKXAXALRFB-CMDGGOBGSA-N 389.814 4.335 0 40 GIAB Cc1cccc(NC2=N[C@@H](c3ccc(C(C)C)cc3)n3c(nc(C)cc3=O)N2)c1 7495822 SGKVYGVAJMQMPK-OAQYLSRUSA-N 387.487 4.424 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1noc2ccccc12 19201527 PUAZAMUVXXLGAR-UHFFFAOYSA-N 394.349 4.053 0 40 GIAB COc1ccc(C2=NN(C(=O)CN3CCCCC3)[C@@H](c3cccc(C)c3)C2)cc1 97165279 XELZGNQSNWUVNT-HSZRJFAPSA-N 391.515 4.167 0 40 GIAB CCc1ccc(-c2[nH]ncc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 72329196 HRUQVPJYWKQHIO-UHFFFAOYSA-N 388.515 4.034 0 40 GIAB Cc1ccccc1N(CCCC(=O)Nc1ccc(C(C)C)cc1)S(C)(=O)=O 113968276 GOBNVIXYPNIZCE-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OC 9901358 ONHVIWROBDGINP-PKNBQFBNSA-N 376.456 4.173 0 40 GIAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1 20611410 WXIJJOXXEXBAQM-UHFFFAOYSA-N 380.791 4.199 0 40 GIAB Cc1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408703776 GYSCHPWYAHTEHT-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)OCc1ccccc1 408737046 LFPYZMHKCHCCAX-QFIPXVFZSA-N 394.515 4.363 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2C)cc1OCc1cc(=O)n2ccccc2n1 33268539 YGNRAIHXHPDVBS-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB COc1cccc(Oc2ccc(C(=O)N[C@H]3CCCO[C@@H]3CC(C)C)nc2)c1 1529917950 QPFWTXJVINTYRX-PZJWPPBQSA-N 384.476 4.206 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1OC 30851518 QZISCHJQDOUGSF-IBGZPJMESA-N 389.467 4.139 0 40 GIAB Cn1nccc1C(=O)N1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72350045 AVGVHTAELDJEJJ-UHFFFAOYSA-N 394.906 4.079 0 40 GIAB Cc1ccc(SCCNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 38836681 CVSVFNUGISZTJQ-IBGZPJMESA-N 386.536 4.255 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccccc2)cc1OC 30855543 VPERIZOHHVBIFS-HNNXBMFYSA-N 391.558 4.234 0 40 GIAB CC[C@@H](NC(=O)[C@@H](C)Oc1cccc(Cl)c1)c1ccc(OC)c(OC)c1 219292899 LRTZBNWXKCHSPK-CXAGYDPISA-N 377.868 4.392 0 40 GIAB O=C(c1cc[nH]n1)N1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349819 BNWQCJVCLKYYNA-MRXNPFEDSA-N 380.879 4.069 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NC2CCCCCC2)n1 226010961 RYBMYHGLMXHLTF-GJZGRUSLSA-N 375.586 4.277 0 40 GIAB CCOC(=O)[C@H]1CCCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)C1 195560972 LSLFUYBBYJAPSU-SBUREZEXSA-N 399.462 4.209 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222789755 PTDFAQXPZYETHY-QFIPXVFZSA-N 398.522 4.338 0 40 GIAB C[C@@H]1CCC[C@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@H]21 195529562 BDPKJFSLBSZPBD-GLJUWKHASA-N 379.426 4.482 0 40 GIAB COc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)cc(C)c3o2)cc1OC 226272216 XSCDEBJDLNWZKR-UHFFFAOYSA-N 394.349 4.346 0 40 GIAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C 222675401 BRHWTGSYYNJXNW-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1SC 223440313 DCUZUXGBOLAIDH-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1 223407830 IQZASWOQDRWMBD-PMACEKPBSA-N 379.485 4.164 0 40 GIAB CC(=O)N1CCC2(C=C(C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc32)CC1 96157045 SEVWOKGGOCLVEF-UHFFFAOYSA-N 385.467 4.084 0 40 GIAB Cc1ccc(NC(=O)N[C@H]2CC[C@H](c3cccc(F)c3)C2)cc1C(=O)N(C)C 583061649 AFNPLZUJSYIBPS-WMZOPIPTSA-N 383.467 4.294 0 40 GIAB c1ccc(Cn2cc(CN[C@H]3CCCn4ccnc43)c(-c3ccccc3)n2)cc1 655685425 CKJDPDAEGZRUOZ-QFIPXVFZSA-N 383.499 4.420 0 40 GIAB O=C(Nc1ccc(-c2cccc(O)c2)cc1)c1ccc(Br)c(O)n1 1193152713 FMPSUEMYJBMSFE-UHFFFAOYSA-N 385.217 4.175 0 40 GIAB O=C1C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCOc2ccccc2N1 1534646466 MBTMHYBHQSEUAH-HOTGVXAUSA-N 378.463 4.314 0 40 GIAB O=C(CSCc1ccccc1)Nc1cccc(I)c1 6507277 YAIBPXTYBBYGGW-UHFFFAOYSA-N 383.254 4.163 0 40 GIAB Clc1ccc(-c2nc(N3CCSCC3)ncc2-c2ncc[nH]2)c(Cl)c1 12221795 KEADLCQSQOSRKD-UHFFFAOYSA-N 392.315 4.394 0 40 GIAB Cc1cccn2c(=O)cc(CNc3cc(Cl)ccc3OCC(F)(F)F)nc12 12825247 GQJDNCSFTKGEMF-UHFFFAOYSA-N 397.784 4.210 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 12902026 GHTQYTBITGMRMJ-HNNXBMFYSA-N 386.879 4.372 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 14795953 NPFLWBUFYSIOLU-UHFFFAOYSA-N 381.259 4.012 0 40 GIAB Cc1ccc(C)c([C@H](NC(=O)[C@@H](c2ccc(F)cc2)N(C)C)c2ccncc2)c1 19132172 GDXZUXWTONVCDX-DHIUTWEWSA-N 391.490 4.346 0 40 GIAB COc1ncc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cn1 19572068 DTELNQKRLLLLEO-UHFFFAOYSA-N 395.271 4.092 0 40 GIAB CC(C)(C)c1csc(CCNC(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)n1 19662332 LCXFLPUBLHDZOE-UHFFFAOYSA-N 396.438 4.308 0 40 GIAB C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(-n2cccn2)c1 19714006 JJYLWSHWISYCKS-CYBMUJFWSA-N 375.350 4.297 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(N2CCOCC2)cc1 5701555 OTWASRNVETURNV-UHFFFAOYSA-N 388.467 4.208 0 40 GIAB Cc1nc2c(SCC(=O)Nc3nccs3)nnc(-c3ccccc3)c2s1 11027726 BWBYOYYWXHQJMY-UHFFFAOYSA-N 399.526 4.249 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 217658860 ALOUHCKPAJHSRB-LJQANCHMSA-N 380.879 4.005 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)Cc2ccc(F)cc2)CC1 43991144 KOJUUBOOLYEFJM-UHFFFAOYSA-N 386.536 4.119 0 40 GIAB O=C(c1cc2c(s1)CCCCCC2)N1CCC[C@@H](c2nnc3ccccn23)C1 32830509 DWUTXUJFPAYVNT-QGZVFWFLSA-N 394.544 4.470 0 40 GIAB CCCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc21 32910726 FTZYEYUXNDQLPG-UHFFFAOYSA-N 396.516 4.056 0 40 GIAB Oc1ccc(F)cc1C1=C[C@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 101078832 UHWFNCZAZRCOHL-OAHLLOKOSA-N 377.206 4.486 0 40 GIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(OC(F)(F)F)cc1 30004827 NOJOENVUKCDENC-ZDUSSCGKSA-N 387.423 4.182 0 40 GIAB COc1ccc(NC(=O)N(C)Cc2ccc(Br)cc2)cc1OC 40097645 FLDXBNYPLIKJIH-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB Cc1cnc2c(S(=O)(=O)N(C3CC3)[C@H]3CCc4ccccc43)cccc2c1 40155803 ZIUHIGKFDXDSDE-FQEVSTJZSA-N 378.497 4.384 0 40 GIAB COc1ccc([C@@H](NC(=O)c2sc(-c3ccccn3)nc2C)C2CC2)cc1 31258730 GNSXMIQAXJQAJS-SFHVURJKSA-N 379.485 4.403 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(Cl)cc1 20727860 KAQSFZQOJGCXFV-IBGZPJMESA-N 399.237 4.409 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1 11767330 ALESWNOVVIAPLT-UHFFFAOYSA-N 387.395 4.171 0 40 GIAB COc1ccc(-c2cc(C(=O)NO[C@H]3CCCCO3)c3ccccc3n2)cc1 60333116 PVCMTZHGTHEDPV-NRFANRHFSA-N 378.428 4.098 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)COc2ccc(Br)cc2)o1 29885399 MMOWSYOLMMPWKR-MLGOLLRUSA-N 378.266 4.203 0 40 GIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)C1CCCC1 800200 LWWRELYZKPPRFS-HNNXBMFYSA-N 388.455 4.182 0 40 GIAB O=C(NCc1ccco1)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 866494 HHXUGBROHTWTSO-OCCSQVGLSA-N 396.394 4.128 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1 21396890 UAUBOUGZRSKDST-CQSZACIVSA-N 398.434 4.308 0 40 GIAB O=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1Cn1ccnc1 32860012 SRVXYHZVWFCVME-JXMROGBWSA-N 396.288 4.024 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2)c(OC)c1 4887931 PGJFJYAXQUAMHQ-IHWFROFDSA-N 394.515 4.019 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c1 6043633 IISDEBDTDAZNSL-UHFFFAOYSA-N 376.412 4.234 0 40 GIAB CC(C)COC(=O)NCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 6616140 BGCSTUBBRXORQE-UHFFFAOYSA-N 384.520 4.475 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(OC)c2)cc1 6630464 JCDFGICHNDORGL-UHFFFAOYSA-N 390.439 4.114 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C)CCc1ccccc1 21894868 WVOKFGDXGUUHLN-JXFKEZNVSA-N 386.923 4.232 0 40 GIAB CCN(c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(C)(=O)=O 10008552 NCSSIEOTACJMIE-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 8429279 XKJMPZRVYXTOAW-OAQYLSRUSA-N 389.879 4.394 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 22131195 FDTPJLIJIWXLQQ-GLJUWKHASA-N 385.533 4.051 0 40 GIAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)CC 649835 HXEJGPMIGIZRCL-MHWRWJLKSA-N 399.830 4.399 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc(C)c1C 12274391 KZAXAJLXWWEJFW-UHFFFAOYSA-N 387.482 4.369 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 683220 SDHSIHRSGRNCPE-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COc1cccc(-n2ccc3c(cnc4c(-c5ccccc5)c(C)nn43)c2=O)c1 12322609 DLSFFCVJMFNPPL-UHFFFAOYSA-N 382.423 4.017 0 40 GIAB COc1ccc([C@H](NCc2nc(-c3ccco3)no2)c2ccc(F)cc2)cc1 58168270 IEZZGTXKYHIESQ-HXUWFJFHSA-N 379.391 4.357 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)[C@@H]1CCCc2ccccc21)N1CCCC1 24841685 CJHQDMMMFIPYNE-IFMALSPDSA-N 378.516 4.068 0 40 GIAB Cc1noc(C)c1CC(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 21493645 JVQWADVGLUGPPD-QFIPXVFZSA-N 397.402 4.324 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1 12549868 ZHZYNNKGSLCBOS-IAGOWNOFSA-N 383.517 4.425 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 26873259 UDIXZTYTLCPYEI-RORWEDLISA-N 394.490 4.297 0 40 GIAB O=c1oc2ccccc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C1CC1 27107376 KORFPPIOTNHOCM-UHFFFAOYSA-N 376.378 4.278 0 40 GIAB CC1(C)C[C@@H]2C[C@](C)(CN2Cc2c(O)occ(CN3CCCCCC3)c2=O)C1 100796934 PCYFMWKQBFRPDZ-JPYJTQIMSA-N 388.552 4.122 0 40 GIAB COc1ccc(F)c(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](C)C4)nc2C3)c1 100487470 JJFATWFYUMAARE-YHEJKZAPSA-N 396.510 4.122 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1 48235660 FBRWJNBMOSOOBR-KRWDZBQOSA-N 380.473 4.082 0 40 GIAB O=C(CSc1nnc(Cc2c[nH]c3ccccc23)o1)Nc1ccccc1F 21682091 QUTUGGQNEJPDKK-UHFFFAOYSA-N 382.420 4.012 0 40 GIAB Cc1cc(C)nc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)n1 27972120 VOKCJIOLKOUHKI-UHFFFAOYSA-N 399.454 4.246 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2ccc(C(F)(F)F)cc2)C1 36366483 GVMLFWIENXXKJV-GFCCVEGCSA-N 383.395 4.122 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(NC(=O)C2CC2)cc1 10900893 LNFLUAHKLBYTAW-UHFFFAOYSA-N 386.879 4.162 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(OC)c1 2443325 XPKQYKSFUNADFA-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12733426 BOQNATXPGVVNDC-OALUTQOASA-N 382.504 4.213 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)co2)cc1 12752803 UJIRGYVRNFYQOE-INIZCTEOSA-N 375.428 4.316 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(N3CCC[C@@H]3C(=O)N(C)C)c2c1C 12817404 XZAWONKTSWXIIW-CYBMUJFWSA-N 386.546 4.094 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 12802041 ROWGCJGXJFWYIK-FQEVSTJZSA-N 387.468 4.134 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H](NCc2cn3ccccc3n2)c2ccccc2)c1 8724078 XZTFSSPLOMOFNK-QHCPKHFHSA-N 384.483 4.421 0 40 GIAB Brc1cc2c(cc1CSc1nnc(-c3ccco3)o1)OCO2 5215892 AGFMJQUGGUGIHX-UHFFFAOYSA-N 381.207 4.113 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14199910 FBXRDWCFYFKGSH-KDOFPFPSSA-N 396.453 4.253 0 40 GIAB COc1ccccc1NC(=O)CSCCOc1ccc(Br)cc1 6784406 KVSJLMHLYCLQCL-UHFFFAOYSA-N 396.306 4.208 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3cccc(F)c3)c2)cc1 28220476 FNCIPRZRIQUITR-UHFFFAOYSA-N 387.480 4.169 0 40 GIAB Fc1ccc(OCc2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1 8393432 FJTJEKUTXLOPCO-UHFFFAOYSA-N 390.827 4.136 0 40 GIAB Cc1nc(CNC(=O)C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cs1 84274771 KBSWWZBMGSZIAK-FQEVSTJZSA-N 376.485 4.075 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@H](NCc2ccccc2)C1 84053116 CSPPASXWTOFSSS-SFHVURJKSA-N 395.528 4.035 0 40 GIAB Cc1csc(CN(C)S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)n1 95961860 NGARQMVCRQCGLU-UHFFFAOYSA-N 395.575 4.179 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2ccccc2OCc2ccccc2)cc1 218986451 LUZKVVAWIHFWMU-SFHVURJKSA-N 391.467 4.472 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 38753472 RYCXHLKTWCSSRV-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc(-c2ccccc2)cc1 71979875 RRADEPWBEZROEZ-VRVFXRSRSA-N 379.456 4.186 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@@H]2c1c(Cl)cccc1Cl 71282620 ZMTWTNJJGPKZAK-JTQLQIEISA-N 382.247 4.185 0 40 GIAB O=C(NC[C@](O)(c1ccccc1)C1CC1)c1cc(Br)ccc1Cl 70967252 FHEKSXDHGRRQMS-SFHVURJKSA-N 394.696 4.130 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2F)c2cccc(F)c2)cc1 36247601 WMHCPVAXQDPDEK-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB CC[C@H](NC(=O)CN1C(=O)c2cccc3cccc1c23)c1ccc(OC)c(C)c1 225312787 NNRZGOROSBPRKH-IBGZPJMESA-N 388.467 4.385 0 40 GIAB COc1ccc(NC(=S)NC2(c3ccncc3)CCCC2)c2cccnc12 225877403 HQSCCQFUJSMYSA-UHFFFAOYSA-N 378.501 4.394 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225642714 OIIRJBPXSHQZSF-DYESRHJHSA-N 384.495 4.090 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@@H]2CCCc3cc(OC)ccc32)c1C 225703778 YTOFOKQWRXUCKV-LJQANCHMSA-N 384.501 4.154 0 40 GIAB CC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1 44841510 IZUKEMSXCQFTSB-UHFFFAOYSA-N 390.842 4.141 0 40 GIAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225698504 JZJXFCYTXRCDEG-JOCHJYFZSA-N 390.524 4.002 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2ccc(NC(C)=O)cc2)ccc1OCC(C)C 40087561 CQCJUTKXRBMCSF-OAHLLOKOSA-N 384.476 4.179 0 40 GIAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225738452 HZEDPYWWLXQQDQ-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccn2)CC1 96024720 HJYVXMYUYRCURX-UHFFFAOYSA-N 387.483 4.424 0 40 GIAB COc1cc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)cc(OC)c1OC 955330 TUIGHNIMZZUSJJ-SOFGYWHQSA-N 384.457 4.282 0 40 GIAB CCN(CC)C(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1 5649710 PVQIFGIKZVJZTB-UHFFFAOYSA-N 385.464 4.194 0 40 GIAB C[C@@H](NC(=O)[C@H](c1ccccc1)C1CCCCC1)c1nc(-c2cccnc2)n[nH]1 12114738 RKSZLFSJGIKTHJ-OXQOHEQNSA-N 389.503 4.408 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C13C[C@@H]4C[C@@H](CC(Cl)(C4)C1)C3)CC2 13541303 XCBCTXCAAFBXLH-BXBLUCELSA-N 389.923 4.166 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 13685715 WWHIEMBNNSRAAM-QGZVFWFLSA-N 392.455 4.232 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 13709140 TYDWRGDAJWJRBH-QGZVFWFLSA-N 378.447 4.095 0 40 GIAB COc1cc2c(cc1-c1cncn1C[C@H](C)n1nc(C)c(C)c1C)OCCCO2 19719953 GKPACFNEPULZRR-AWEZNQCLSA-N 396.491 4.103 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2cccnc2S)cc1 31079256 ATPRBDAAEGAWJX-UHFFFAOYSA-N 377.513 4.029 0 40 GIAB CCn1cc(CN2CCC[C@H](c3cccc(Nc4nccs4)n3)C2)c(C)n1 2037834684 CIHJZQREQUGFJL-INIZCTEOSA-N 382.537 4.186 0 40 GIAB CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 4585495 MKGYYMGWIRUURC-UHFFFAOYSA-N 399.450 4.345 0 40 GIAB CNC(=O)C[C@H]1CC2(CCN(CCc3ccccc3)CC2)c2cc(F)ccc21 2055806664 PLIGQBJQTDKZLX-IBGZPJMESA-N 380.507 4.025 0 40 GIAB O=C(Cc1cccc2ccccc12)NC[C@H]1CCCN1c1nc2ccccc2o1 206775191 BVMXUQYTTMHIDH-LJQANCHMSA-N 385.467 4.309 0 40 GIAB Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4cccc(C)c4)CC3)n2)cc1 49403251 KVXBKELQEUJUKB-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB CC(C)(Br)C(=O)Nc1nc2ccc(N3CCCCC3)cc2s1 20133259 QUMXMGOYCFNZBG-UHFFFAOYSA-N 382.327 4.399 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)CCC(=O)c2ccc(C)c(C)c2)CC1 40049380 FBRJQVMMPMOCPT-UHFFFAOYSA-N 393.531 4.047 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccc(OCc4nccn4C)cc3)sc2c1 40119385 WBALDSOIIOWORE-UHFFFAOYSA-N 378.457 4.170 0 40 GIAB Cc1nc(CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)no1 30502549 VINLPMIAGNINID-UHFFFAOYSA-N 392.484 4.013 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31960408 GQCZVOKZTSWZLM-UHFFFAOYSA-N 393.505 4.273 0 40 GIAB Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1 20503361 XWDDRFBFMPHBAZ-RMKNXTFCSA-N 388.511 4.241 0 40 GIAB aggregator Cn1c(=O)c2ccccc2n2c(SCc3c(Cl)cccc3Cl)nnc12 32329888 WIKRIEACEFDRFT-UHFFFAOYSA-N 391.283 4.180 0 40 GIAB CN(CCOc1ccc(Cl)cc1)C(=O)NCc1nc2ccccc2s1 29677191 HEGBWRRLAMYGDZ-UHFFFAOYSA-N 375.881 4.170 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Cl)c1cc(Cl)c2c(c1)OCO2 32722498 FXTBREHLTGNZTL-UHFFFAOYSA-N 390.226 4.219 0 40 GIAB CC(=O)Nc1ccc(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)s1 32885769 GRJGRUWRGLUZEA-UHFFFAOYSA-N 376.821 4.372 0 40 GIAB O=C(NC1CCCCCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3566950 IVQKPZDBTPVZRN-UHFFFAOYSA-N 392.565 4.094 0 40 GIAB O=C(CCC(=O)c1cccs1)NCc1cccc(OCc2ccccn2)c1 32930589 SJCUTYZUAZNZDE-UHFFFAOYSA-N 380.469 4.001 0 40 GIAB COc1ccc(-c2nc(Cn3cnc4sc5c(c4c3=O)CCC5)cs2)cc1 8547404 FMEZLPUIYPOCJN-UHFFFAOYSA-N 395.509 4.127 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1OC 8753500 WIBDRHUTYYSCPF-UHFFFAOYSA-N 383.444 4.317 0 40 GIAB O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1 924353 DNFPSGLJSATSFM-UHFFFAOYSA-N 391.464 4.048 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 102788094 PXNNOTNHODLLFS-QSQYQIFASA-N 381.495 4.112 0 40 GIAB O=C(Nc1ccc(O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1 12436657 BKVJMUCXCXAGNK-QNUVFLEMSA-N 384.435 4.358 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc2c1CCC2 1301794 OJOIWJBFAZOMII-UHFFFAOYSA-N 381.453 4.438 0 40 GIAB O=C(Nc1nccs1)c1cc(O)c(OCc2ccc(Cl)cc2Cl)cn1 61717546 KSSOSBUWUWHATM-UHFFFAOYSA-N 396.255 4.382 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)NC(=O)OCc1ccccc1 25470672 AHKIRJFNHHFLRH-ZDUSSCGKSA-N 380.897 4.065 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1)O[C@@H](C)C2 12563376 FDBSNAFNTYBLFY-KBPBESRZSA-N 382.460 4.050 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1 12549870 ZHZYNNKGSLCBOS-DLBZAZTESA-N 383.517 4.425 0 40 GIAB CC[C@H](NC(=O)c1cccc(C[S@@](C)=O)c1)c1ccccc1OC(F)F 27355758 AUJLJVYEHNBNPX-QMTYFTJSSA-N 381.444 4.048 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 100423278 TYPDLZQYXQLSKQ-PMACEKPBSA-N 381.545 4.177 0 40 GIAB CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236691 FUUBNHWVURTHHX-UHFFFAOYSA-N 388.389 4.013 0 40 GIAB O=C(NCc1cccc2ccccc12)Nc1cc(N2CCOC2=O)ccc1F 58431766 URPXWSKAZYIKOL-UHFFFAOYSA-N 379.391 4.257 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2ccc(C)cc2)cs1 2202033 ALSHNNSGPZKGTL-SFHVURJKSA-N 382.441 4.417 0 40 GIAB Cc1ccc(C(C)C)c(OCc2nnc3c4cnn(-c5ccccc5)c4ncn23)c1 2338090 MSFIZXXVZMQSEY-UHFFFAOYSA-N 398.470 4.474 0 40 GIAB COc1cccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)c1 11279433 SUWDPZGNRXKVQQ-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB Cc1nc(C2(NC(=O)c3ncc(Cl)c(Cl)c3Cl)CCCCC2)no1 29058131 ZCLQXRRJRUETFR-UHFFFAOYSA-N 389.670 4.323 0 40 GIAB COc1ccc(OCCN(C)Cc2nnc(-c3cc4c(s3)CCCC4)o2)cc1 12799729 RPSCKLXQHWGVJW-UHFFFAOYSA-N 399.516 4.196 0 40 GIAB CCCCn1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O 3477518 QMABWIBIQWUVAY-UHFFFAOYSA-N 382.485 4.276 0 40 GIAB O=C(COc1ccccc1C(=O)Nc1ccccc1)NCc1cccc(Cl)c1 3445603 SAUODNTZKHUWOZ-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(OCc2ccccc2)cc1 12920637 LEVVNOKTWWECPK-UHFFFAOYSA-N 384.435 4.331 0 40 GIAB COc1ccc(CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C2CC2)cc1 23961681 DSXWXEFMOLNQCT-UHFFFAOYSA-N 377.484 4.338 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1c(Cl)cccc1Cl 4173850 VJBHQPYTQVBXLM-UHFFFAOYSA-N 399.233 4.381 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2cccc3ccccc23)N2CCCC2)cc1 17911476 GNBVJYRVVGSSLV-XMMPIXPASA-N 388.511 4.344 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 5062639 DCEINOZMAOTJMM-UHFFFAOYSA-N 394.515 4.014 0 40 GIAB O=C(Cc1csc(NC(=O)c2cccs2)n1)Nc1ccc(F)c(Cl)c1 8707944 WGZXCTWGCVAQBX-UHFFFAOYSA-N 395.868 4.431 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc(CC4CCCC4)n[nH]3)c2C)no1 8752546 PGMWRWZHYNNOIO-UHFFFAOYSA-N 399.520 4.216 0 40 GIAB Cc1ccc(C)c2c(=O)cc(CSc3nnc(-c4ccccc4)n3C)[nH]c12 21098920 PUJVQRLJFZJMHI-UHFFFAOYSA-N 376.485 4.233 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c12 14179639 XSUQRAKMQYDVHM-UHFFFAOYSA-N 377.444 4.490 0 40 GIAB C[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccco1 14246165 PQWRMEJJICNUGH-LURJTMIESA-N 379.073 4.357 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccccc2O)[C@@H]1c1ccccc1OC 22699109 NQHSDLWJSQFQJT-VGSWGCGISA-N 396.487 4.119 0 40 GIAB COc1cc(C(=O)CSc2ncnc3ccccc23)ccc1OC(F)F 6549149 ULHFBZYUEHFEBJ-UHFFFAOYSA-N 376.384 4.215 0 40 GIAB O=C1C[C@@H](c2cccc(Cl)c2)c2c(c(C(=O)O)cn2-c2ccc(F)cc2)N1 66087870 LFLLSSUKONWPJF-HNNXBMFYSA-N 384.794 4.442 0 40 GIAB CCN(CC)CCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 5573465 NAHAMSZDJSUXQT-UHFFFAOYSA-N 391.515 4.372 0 40 GIAB COc1ccccc1CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 6628275 AKOMATDDYJPAJL-UHFFFAOYSA-N 383.451 4.478 0 40 GIAB Cc1ccccc1-n1c(SCC(=O)N(C)C)nnc1-c1ccc(Cl)cc1 5688817 RWTNYDREMSKQKS-UHFFFAOYSA-N 386.908 4.076 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)COc1ccc(Cl)cc1Cl 5655806 GPOBAEQOELXLMF-UHFFFAOYSA-N 382.243 4.117 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)cc1 5617420 OYNYVTDANBYPNH-HNNXBMFYSA-N 385.485 4.160 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(C1CC(C)(C)NC(C)(C)C1)CO2 6755648 NOKCDWHLVDKRFV-UHFFFAOYSA-N 396.531 4.051 0 40 GIAB Cc1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1C 4866723 UUCGQIUCMZPQFZ-IBGZPJMESA-N 398.425 4.102 0 40 GIAB Cc1ccccc1Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 67258306 JYSJUIWPLJAGJV-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nc(C)cc(N)n2)c1 7049221 HPTZWVIALYHUPO-UHFFFAOYSA-N 378.501 4.001 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 15632284 UBAUIFTYHIVWBF-NSHDSACASA-N 398.768 4.230 0 40 GIAB COc1ccc(-c2nc(CNC(=O)COc3ccccc3Cl)cs2)cc1 15832682 VUNXXRCDRWYJGZ-UHFFFAOYSA-N 388.876 4.167 0 40 GIAB Cc1cccc(Cc2c(C)nc(Nc3nc(C)c4cccc(C)c4n3)[nH]c2=O)c1 8992405 RRKPBZMJCSCAFJ-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB CC(=O)c1ccc(NC(=S)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 16244512 IBQJQJGRSSYODV-GOSISDBHSA-N 382.485 4.194 0 40 GIAB Fc1cccc(-c2nc(C3CC3)ncc2-c2nnnn2-c2ccc(Cl)cc2)c1 16399177 GZJHNJXODFYRDC-UHFFFAOYSA-N 392.825 4.456 0 40 GIAB Cc1ccn2c(NC(=O)Cc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2c1 7987420 SANKFNBZGNIQBU-UHFFFAOYSA-N 399.450 4.262 0 40 GIAB O=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1cc(Cl)ccc1Cl 408711581 WQVCNVCJIZVPNA-UHFFFAOYSA-N 393.299 4.433 0 40 GIAB O=C(CCSc1nnnn1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 8378093 VMZJICARJXGDPY-UHFFFAOYSA-N 394.287 4.090 0 40 GIAB O=c1[nH]c(=O)n(CCc2ccccc2)c2nccc(-c3cccc4ccccc34)c12 9486529 GPNKQVRVYQVTBG-UHFFFAOYSA-N 393.446 4.148 0 40 GIAB Cc1nc(-c2cccs2)c(CCC(=O)N2CCN(c3ccccc3)CC2)s1 19819657 PZGLYSHXUUIIGH-UHFFFAOYSA-N 397.569 4.461 0 40 GIAB Cn1nccc1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 71785052 IMHWUDTYEQIITA-OZOBHTIRSA-N 380.532 4.306 0 40 GIAB CCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(S(N)(=O)=O)ccc21 71793858 ZDKOKEMQTLNYDX-UHFFFAOYSA-N 397.422 4.170 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1Cl 9504292 GECSUATZNZVBES-UHFFFAOYSA-N 395.286 4.481 0 40 GIAB COC(=O)C[C@H](c1ccccc1)c1oc(CSc2ccccc2)cc(=O)c1O 95473548 VBAFFRNBPOXUHT-GOSISDBHSA-N 396.464 4.333 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@]21C(=O)N(C)c2c(Cl)ccc(Cl)c21 79483755 XOSATQUCBSTJMQ-KRWDZBQOSA-N 379.247 4.025 0 40 GIAB C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@@H](O)c1c(F)cccc1Cl 89598467 JXHGHHHTGHSWFI-PDSMFRHLSA-N 379.884 4.048 0 40 GIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)NCc2ccco2)n1 21524682 XHQYDYJUUOFJHA-UHFFFAOYSA-N 389.411 4.000 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38834006 FZOOLTRGULNIDV-HNNXBMFYSA-N 391.284 4.439 0 40 GIAB CCOc1ccccc1N1C(=O)C[C@@H](Nc2ccc(Cl)cc2Cl)C1=O 36635683 QJIRJKOQMBGQHD-CQSZACIVSA-N 379.243 4.136 0 40 GIAB CCOc1ccccc1C(=O)Nc1c(C)nn(COc2cccc(F)c2)c1C 32609837 VXPFTJGDOGWLBE-UHFFFAOYSA-N 383.423 4.327 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Oc2ccccc2Cl)ccc1OC(C)C 219052949 KGZMHWHPDVDARM-AWEZNQCLSA-N 377.868 4.220 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c1C 136695114 LNKRJFXKOCAHGM-XMCHAPAWSA-N 390.483 4.481 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2cccc(Cc3ccccc3)n2)C1 72349064 HIJNUIVPTYPECM-OAQYLSRUSA-N 386.495 4.457 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCSCc2ccco2)c1 225594456 WKTVZIUHZKVBCX-UHFFFAOYSA-N 378.519 4.066 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)cc1C(=O)OCC 225836008 MCUSJJCEOGVXBC-NRFANRHFSA-N 377.481 4.186 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2cccc3ccccc23)cc1OC 44880332 BCORJLJEJCOHFX-INIZCTEOSA-N 379.456 4.283 0 40 GIAB O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ncc(Cl)cc1Cl 46084905 REHSFJBOUVGDSL-UHFFFAOYSA-N 398.253 4.439 0 40 GIAB CCC(C(=O)Nc1ccc(OCCOC)nc1)(c1ccccc1)c1ccccc1 225935190 IYZYNMGXPYTJTM-UHFFFAOYSA-N 390.483 4.442 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3c(C)c(C)n(CCOC)c3C)N21 222719389 KGEJMYFIXYTJBE-JRGCBEDISA-N 398.576 4.434 0 40 GIAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)o1 40080771 SAFANHMHZUUXOU-NEORSZAFSA-N 379.382 4.058 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c(C)c1 44875431 UJKAXBIQMCQVAT-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223761026 NCFSROXRQHZLFS-LAUBAEHRSA-N 384.495 4.090 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc3cccc(C)c3oc2=O)cc1 226035722 LZWJKPNPKQHNHB-UHFFFAOYSA-N 379.412 4.311 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 223025927 ZNVSHRBJUYNNOQ-PMACEKPBSA-N 397.475 4.100 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC(C)C)c1 225511511 GVSIGEICIVBMLN-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@H]1CCCC[C@H]1C 245228163 HWBFZRFLNVYRDS-YWVKMMECSA-N 393.698 4.282 0 40 GIAB Cc1c(Cl)cc(F)c(NC(=O)N[C@H]2CCO[C@@H](c3cccnc3)C2)c1F 652784246 CWRSKPMPDRKWJF-SWLSCSKDSA-N 381.810 4.363 0 40 GIAB C[C@@H]1CN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC2(CCCCC2)O1 656192305 OEWBMJOQCYDZAW-OAHLLOKOSA-N 386.517 4.432 0 40 GIAB CC(=O)N1CC[C@@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262785 FZZFCOWRZROGTM-INIZCTEOSA-N 396.491 4.499 0 40 GIAB Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1 66259818 CNBLGGYQBCKUKJ-ZZXKWVIFSA-N 375.424 4.204 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(F)cc2)s1 12849207 LGBPDRFKCQCXCB-DHDCSXOGSA-N 391.830 4.483 0 40 GIAB O=C(c1ccccc1OCc1ccccc1)N1CCN(Cc2ccccc2)CC1 13687099 SOXSBAJSPLNZSJ-UHFFFAOYSA-N 386.495 4.224 0 40 GIAB CCOc1ccccc1NC(=O)c1nnc2c(-c3ccccc3)c(C)nn2c1C 14164034 PEPCUMCMRKZHEY-UHFFFAOYSA-N 387.443 4.059 0 40 GIAB CCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccs1)C3 14607801 XHHQZXCUAMGRJK-CYBMUJFWSA-N 392.459 4.467 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Cl)c1C 16756998 BRUQGLUADIYAJK-UHFFFAOYSA-N 375.881 4.318 0 40 GIAB Cc1nc2ccc(C(=O)N3CCC[C@H]3c3nnc(-c4ccccn4)o3)cc2s1 19286568 HAANLMNQOOVZNN-INIZCTEOSA-N 391.456 4.027 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1COc1ccc(Cl)cc1C(N)=O 19317648 YXORSNITEZXQOC-UHFFFAOYSA-N 376.243 4.165 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)CCC(C)C)CC2)C1 19446929 JWLZKZUXUJMBDI-UHFFFAOYSA-N 386.536 4.004 0 40 GIAB CN(C)c1cc([C@H]2CCCN(Cc3ccc(F)cc3)C2)nc(-c2cccnc2)n1 19584435 PHXRCPBQTGIDRY-IBGZPJMESA-N 391.494 4.123 0 40 GIAB Cc1cccc(CN(Cc2ccccc2)C(=O)c2cc(C)nc3onc(C)c23)n1 19662728 LJNLGDGBZFDWBU-UHFFFAOYSA-N 386.455 4.386 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NC[C@@H]1CCCN(c2nccs2)C1 206832464 COKJKEVCNMUIOS-ZDUSSCGKSA-N 398.359 4.415 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1 1266108 LXSIRPBRCQBLMC-UHFFFAOYSA-N 389.477 4.349 0 40 GIAB COc1ccc(Nc2nn3c(c2NC(=O)c2ccccc2)N=C(C)CC3=O)cc1 35671250 MNDHZNRRBLQKBZ-UHFFFAOYSA-N 389.415 4.024 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(OC(F)F)cc1 3282698 CLGNZTHUEOMRPR-RUDMXATFSA-N 381.762 4.137 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O 7071173 YUZZZDFWUPWRHN-SEEODLKFSA-N 387.379 4.083 0 40 GIAB COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)/C1=C\c1ccccc1Cl 6348346 QIKADPUCSZOMTE-PDGQHHTCSA-N 395.842 4.420 0 40 GIAB CCC(=O)NC(=S)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 6348853 QXCRRLNWQOUTRI-UHFFFAOYSA-N 389.484 4.105 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1nccs1)C1CCN(Cc2ccc(F)cc2)CC1 12365677 CFXZGUIVNWFEQX-GOSISDBHSA-N 389.540 4.398 0 40 GIAB COc1ccc(CCC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1 1429201 DUZHKOUHSIAADQ-UHFFFAOYSA-N 377.488 4.437 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4c(OC)cccc4OC)ccc1c23 4278861 DMZKFPGCOAMQCA-UHFFFAOYSA-N 376.412 4.089 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(F)cc2Cl)cc(-c2ccccn2)n1 49007135 VUZFBSUHVQWLMH-UHFFFAOYSA-N 388.855 4.370 0 40 GIAB COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccsc4)CC3)s2)cc1 49422496 VZYFFMIKLHBXIM-UHFFFAOYSA-N 399.541 4.219 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)s1 585531853 IUCQMBUNTJLTKF-UHFFFAOYSA-N 399.438 4.105 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2occc2COc2ccccc2)c1 21396793 VVAFJIQLDCOWCX-OAHLLOKOSA-N 381.428 4.367 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901496 SWMOBUHHGCQSJK-SECBINFHSA-N 375.441 4.231 0 40 GIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCCC(C)C)nnc23)cc1 32724079 FXNFCCDXEDOYRG-UHFFFAOYSA-N 378.501 4.480 0 40 GIAB C[C@H](NC(=O)COc1ncc(C(F)(F)F)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2 102228692 DKZRXMDCEVSPQQ-MRBYEJRBSA-N 376.806 4.074 0 40 GIAB COc1c(C(=O)NCc2nc3ccccc3s2)sc(C)c1Br 78932221 KDMCGOJFVCNDEE-UHFFFAOYSA-N 397.319 4.367 0 40 GIAB CC(=O)Nc1cccc(Nc2nnc(SCCN(C)c3ccccc3)s2)c1 79063435 HKNJKGHWNQAWRE-UHFFFAOYSA-N 399.545 4.469 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1C 3420443 GWNPKCDGCQNTQK-UHFFFAOYSA-N 375.639 4.037 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)Nc4nc(C)c(C)s4)sc3nc2c1 4848806 OWNXNBBXHVHGOQ-UHFFFAOYSA-N 384.486 4.366 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N(C)c2ccccc2)cc1Cl 6103989 HOYLUHLUGHCOGG-AWEZNQCLSA-N 386.908 4.373 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 103471999 IBDNXGLAJIODLW-QCEMKRCNSA-N 378.476 4.091 0 40 GIAB Nc1nc(CN[C@H](c2ccccc2)c2cccs2)nc(Nc2ccccc2)n1 12512808 WBNJIKGFRBZHBO-LJQANCHMSA-N 388.500 4.138 0 40 GIAB CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 9936499 GHIHWWFDLQKJAN-OAHLLOKOSA-N 395.894 4.277 0 40 GIAB COc1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 959104 CVCQSHBKMYUIOI-UHFFFAOYSA-N 395.381 4.195 0 40 GIAB Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)nc(N)c2c1C 24834008 KIPLUVZMTSECAM-UHFFFAOYSA-N 384.530 4.110 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20038918 BASQBJYDCCTWLR-HXUWFJFHSA-N 386.923 4.463 0 40 GIAB O=C(NCc1ccccc1)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O 1391108 KWPQKLTZJCJHOP-UHFFFAOYSA-N 387.266 4.133 0 40 GIAB CC(=O)Nc1nc(CSc2nn(-c3ccccc3)c(=S)s2)cs1 25210253 IPMSBRDLDYUECX-UHFFFAOYSA-N 380.545 4.370 0 40 GIAB NC(=O)Nc1ccc(C(=O)OCCOC(c2ccccc2)c2ccccc2)cc1 21437312 VSLALXWOFWXFHD-UHFFFAOYSA-N 390.439 4.140 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2cccc(Cl)c2)cc1OC 35324469 RABZRVKVOGPSGJ-HNNXBMFYSA-N 383.835 4.017 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)ccc12 1927680 OIBOZLCWGYHODC-UHFFFAOYSA-N 378.211 4.426 0 40 GIAB COc1cccc(-c2nnc3sc(/C=C/c4ccc(OC)c(OC)c4)nn23)c1 10311722 XVDSUPMFEDQSAV-CSKARUKUSA-N 394.456 4.049 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1ncnc2ccsc12 58377113 IOLQJUYLBBLXHH-UHFFFAOYSA-N 395.456 4.043 0 40 GIAB Cc1cccc(C(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)c1 2213644 YNLOOYCLEUBVGB-UHFFFAOYSA-N 393.450 4.183 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2csc(-c3ccc(C)cc3)n2)cc1 12778240 PSOAHTYYFKBRBK-UHFFFAOYSA-N 379.485 4.138 0 40 GIAB COc1cc(C)c(NC(=O)c2cccc(OCc3cscn3)c2)cc1OC 12773352 ARDJFJFWBOCFGO-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB CN(Cc1cc(Br)cs1)C(=O)c1cc(-c2ccccc2)[nH]n1 48327563 YFILXBDFLDTISZ-UHFFFAOYSA-N 376.279 4.173 0 40 GIAB CCOc1ccc(OC[C@@H](O)CN2CCC[C@@H]2c2ccccc2Cl)cc1 59376185 GSUYREPKHWSBSP-HRAATJIYSA-N 375.896 4.316 0 40 GIAB COc1ccc2nc(NC(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)sc2c1 12997237 SMFDJLJEWHMAEZ-GOSISDBHSA-N 393.468 4.208 0 40 GIAB FC(F)(F)c1cc(Cl)c2nnc(CNc3ncnc4sccc34)n2c1 12909823 UWJZCIWERAERIH-UHFFFAOYSA-N 384.774 4.018 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(Br)c2)c1 8728006 WPXVSLCSVIUGSU-QGZVFWFLSA-N 390.277 4.444 0 40 GIAB CCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12 4146858 MMKCGDUDWSOQEI-UHFFFAOYSA-N 381.457 4.000 0 40 GIAB COc1cccc(Cl)c1CN1CCC(C(=O)N2CCc3ccccc32)CC1 92533599 OLSHAHMUTRCFRX-UHFFFAOYSA-N 384.907 4.150 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 5246317 FQBHISLOYWKYMD-IBGZPJMESA-N 390.370 4.287 0 40 GIAB COc1ccc(C2=NO[C@H](COC(=O)c3ccc(Cl)cc3Cl)C2)cc1 5278028 DBQMAEBRAMYHHX-AWEZNQCLSA-N 380.227 4.352 0 40 GIAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NC[C@H]2CCCO2)cc1 14168509 MMHAMGQNGKKNAQ-GOSISDBHSA-N 396.462 4.210 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14429909 HECRNEILYHCUOX-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB C[C@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 9420301 WKMWJZXGTSFOOY-ZDUSSCGKSA-N 381.407 4.161 0 40 GIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCc3ccccc32)o1 4938146 AKSKRDZOYKUNMO-ZDUSSCGKSA-N 399.447 4.030 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccn3)/c(=N/c3ccccc3F)oc12 67293523 QSMMPGMTPQVMBY-LVWGJNHUSA-N 389.386 4.460 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2c(F)cccc2F)c2ccccc2S1 7180120 XZUUWYKCDSNCLR-GFCCVEGCSA-N 377.412 4.039 0 40 GIAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N4CCCC4)o3)cc2C1 7130404 BSYFAMJEUZPYNV-RYUDHWBXSA-N 377.535 4.026 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)[C@H](C)Oc1cccc(C)c1 7304889 UPFPNCAHGLAJND-AWEZNQCLSA-N 392.293 4.192 0 40 GIAB O=C(COc1cccc(F)c1)Nc1nnc(SCc2ccccc2F)s1 7723267 YNLSQARYMUYZPE-UHFFFAOYSA-N 393.440 4.126 0 40 GIAB Cc1nccn1Cc1cccc(CNC2CCC(O)(c3ccccc3)CC2)c1 96006899 OIWFELPLHZGDAJ-UHFFFAOYSA-N 375.516 4.160 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)CC 408698245 ODZICFQPKCYBAB-UHFFFAOYSA-N 396.896 4.196 0 40 GIAB CN(C)c1c(F)cc(NC(=O)c2cnc3c(cnn3C3CCCC3)c2)cc1F 83852360 CUPLBKUAMXXMRE-UHFFFAOYSA-N 385.418 4.143 0 40 GIAB Cn1c(Cl)cnc1CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21 72002150 ZJFRFXIVFIGKPU-UHFFFAOYSA-N 398.869 4.418 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc(Cl)cc3)CC2)c(C)c1 72328645 BAZCOBKPFSDLLD-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)Nc1cccc(Cl)c1 409158351 XEWZNMDSJNNPEE-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 170569311 VGPGCQZHKPKAFS-MRXNPFEDSA-N 376.460 4.337 0 40 GIAB COc1ccccc1[C@H](NC(=O)N1CCCC[C@H](SC)C1)c1ccccn1 95976599 IZTRFBWPMJBVAM-JXFKEZNVSA-N 385.533 4.107 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1C 408668804 FHRPMHMANGMZQJ-LVXYXVKQSA-N 390.483 4.481 0 40 GIAB CCOc1cc(C(=S)NC[C@@H]2CCCO2)ccc1OCc1ccc(F)cc1 408578843 ZQHQAMMWDHNLFT-SFHVURJKSA-N 389.492 4.248 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1 408703454 RXFWAGQKYBEIOW-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1cc2c(cc1O)[C@H](Cc1ccc(OCc3ccccc3)cc1)NCC2 3847529 AKAVYGZMOWPRHS-QFIPXVFZSA-N 375.468 4.409 0 40 GIAB biogenic c1ccc2c(c1)N[C@H]([C@H]1[C@H]([C@@H]3Nc4ccccc4S3)O[C@H]3CCCN31)S2 73351362 SKSITQFSDMBHNB-MFKWGIFDSA-N 383.542 4.264 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 524730909 BRVCFIHUCOPTOF-FZZWXMEGSA-N 389.543 4.063 0 40 GIAB biogenic Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NC3CCCCCC3)c12 36618396 BJJKFKFCEOVXGP-UHFFFAOYSA-N 393.443 4.380 0 40 GIAB O[C@H](COc1ccc(-c2ccccc2)cc1)COc1ccc(-n2ccnc2)cc1 562248717 XHDWMQIHVYDNEV-JOCHJYFZSA-N 386.451 4.358 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219372433 VDLQEYOYCHHPIG-LJQANCHMSA-N 393.487 4.478 0 40 GIAB CCSc1ccccc1C(=O)NC[C@@H](c1cn(C)c2ccccc12)N(C)C 77171657 DXLJIRHJNPNJEO-FQEVSTJZSA-N 381.545 4.323 0 40 GIAB CCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OCC 225810664 HPNGMLBJYUOLFJ-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1cccc(Cl)c1 222771206 QGJLBKPGOPNPBV-KRWDZBQOSA-N 375.852 4.146 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=S)Nc1ccc(Cl)cc1Cl 40059545 BUFDFDQRQQOQCW-UHFFFAOYSA-N 398.315 4.236 0 40 GIAB Cc1cc(SCc2ccccc2)n2ncc(S(=O)(=O)c3ccccc3)c2n1 80346017 XKGFTFODBREJBU-UHFFFAOYSA-N 395.509 4.163 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CC[C@@]2(CC(=O)N(c3ccsc3)C2)C1 96077551 SWNYKBYQNVDTOC-GOSISDBHSA-N 394.418 4.036 0 40 GIAB Cc1cc(OC[C@]2(O)COCCN([C@H]3CC[C@H](C(C)(C)C)CC3)C2)ccc1F 585287544 OEPPLCYXPUVWAI-DNVFCKCGSA-N 393.543 4.181 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)N[C@H]1CCOc2c(Cl)cccc21 56805008 KZHMNFVRECKVHZ-FQEVSTJZSA-N 399.922 4.259 0 40 GIAB O=C(Nc1ccccc1F)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1 64999220 NFRDEVQKHIZEJU-UHFFFAOYSA-N 395.825 4.162 0 40 GIAB C[C@@H](CN1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1)c1ccccc1 72341394 YOYHAPGVXPXPND-LEUOFYLZSA-N 393.457 4.081 0 40 GIAB CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccccc1OCC 5643067 XIYXXNNFGDFKAH-PXAZEXFGSA-N 375.494 4.123 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1 5788765 YNJHNQTUEBDWCP-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB Cc1ccc(CSCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 12916368 VSNMLEZOYXINIM-UHFFFAOYSA-N 395.528 4.055 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2ccc(C)cc2)c(Cl)c1Cl 13675008 ZYFJHRUZSBAXEU-UHFFFAOYSA-N 388.316 4.222 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13991603 DNHZIPGITQBCTL-SFHVURJKSA-N 388.467 4.331 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1Cl 14730636 CEPIYGFYTKXPJK-UHFFFAOYSA-N 395.238 4.471 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)c2cc(C(C)C)no2)n1 19239843 BAHNEPJHMDUYTP-IBGZPJMESA-N 391.475 4.244 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(COc2ccc(F)cc2)on1 19663137 KGOJZFVDFDFZJN-UHFFFAOYSA-N 396.403 4.164 0 40 GIAB Cc1nc(CC(=O)N2[C@H](c3ccccc3)C[C@]3(C)NCCCCC[C@H]23)cs1 19713511 FLNHNACKHHEOPU-ONTIZHBOSA-N 383.561 4.259 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(F)c(Cl)c1 3283719 UJIKUDVLHHEMQZ-FPYGCLRLSA-N 399.752 4.276 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 7071482 FTSIHWGKJCBVAM-PUMYGXPMSA-N 394.471 4.274 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 205622380 OTHYHWOQQDAQOI-RGEXLXHISA-N 392.480 4.475 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)c(OC)c1 4248692 JAKRPPRRAOYEHH-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB COc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1N1CCCC1=O 5440912 ITKNVZOOZQYILB-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc2scc(C)n2c1=O 8931824 KNGWKGKTQXPBCQ-UHFFFAOYSA-N 396.497 4.057 0 40 GIAB COCc1nn2c(N)c(-c3ccc(Cl)cc3)cnc2c1-c1ccc(OC)cc1 9261107 VANCLJBGNUQGIS-UHFFFAOYSA-N 394.862 4.454 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206788187 OFTMBLLHDRQDGK-PXTSUWAFSA-N 395.812 4.162 0 40 GIAB O=C(NCc1nc(C2CCC(F)(F)CC2)no1)c1cc(-c2cccs2)on1 575616204 IXSXPBGZQXOTKH-UHFFFAOYSA-N 394.403 4.009 0 40 GIAB COc1ccc(C(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)cc1F 585148332 ZMZGFUJDMGEONU-ZDUSSCGKSA-N 377.462 4.088 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCCC2)OCN(CCc1ccc(F)cc1)C3 20403831 LKGCXOQRBYWYAE-UHFFFAOYSA-N 379.431 4.206 0 40 GIAB CC(=O)NCCc1ccc(C(=O)N[C@@H](c2ccccc2)C2CCCCC2)cc1 31798523 KZHONMNJIAOEKJ-QHCPKHFHSA-N 378.516 4.417 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc4[nH]ccc4c3)c(=O)oc2c1C 32123775 ZPHXRWLYHJXFJG-UHFFFAOYSA-N 390.439 4.471 0 40 GIAB biogenic COc1ccc([C@@H]2CCCN2C(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1 32452585 GYROASLSCOJYSF-NRFANRHFSA-N 379.435 4.306 0 40 GIAB CCCN(C(=O)CSc1nnnn1-c1ccc(C)cc1C)C1=CCCCC1 21259856 NLFHNXGVLXCQOB-UHFFFAOYSA-N 385.537 4.068 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)c1 674206 OJEMLHZJPLCHJX-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nccs4)c23)C1 928918 YJPIKSUHGYQUIN-SECBINFHSA-N 376.532 4.003 0 40 GIAB Cc1cccc2cc(-c3nc4c(C)cccn4c3NC[C@H]3CCCO3)c(=O)[nH]c12 1330097 ZUMDLDQUOMIPSR-QGZVFWFLSA-N 388.471 4.051 0 40 GIAB FC(F)(F)c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccncc1)N2 2626405 ZMOIBRLLVISYDJ-CQSZACIVSA-N 377.757 4.401 0 40 GIAB Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)cc1C 3235445 KEZKMBCEHNLOMI-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB CCCCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)Nc3ncnn32)cc1 4071193 CDOHYNFNPRGNFS-LJQANCHMSA-N 384.480 4.089 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)c(OC)c1 4120304 NKILRPIGFZPQNS-UHFFFAOYSA-N 384.501 4.066 0 40 GIAB CCOC(=O)c1c(C)c(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1CC 4162892 QEUOHHYYNHOAGD-UHFFFAOYSA-N 396.531 4.396 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2s1 4385364 MFOVWTUZSZUISF-UHFFFAOYSA-N 399.472 4.304 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(C)ccc1OC)C12CC3CC(CC(C3)C1)C2 4577917 CVOWOQXWMQJYLE-FFWRVTDESA-N 377.550 4.277 0 40 GIAB COc1ccc(-n2ncc3c(NCCc4ccc(Cl)cc4)ncnc32)cc1 4659360 NLTGXCIJIJNYON-UHFFFAOYSA-N 379.851 4.132 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2CC(NC(=S)Nc2ccccc2)C3)cc1 4856826 KRELVSDFEMXNCM-IHWFROFDSA-N 381.545 4.177 0 40 GIAB Cc1nc(N2CCN(c3cccc(C)c3C)CC2)c2c3c(sc2n1)CCC3 4883232 QPWVPBITECJNIZ-UHFFFAOYSA-N 378.545 4.432 0 40 GIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccco1 5080257 RXFURNYJZCZWOD-MRXNPFEDSA-N 398.802 4.061 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)cc1 5446798 LFAXXHBSTAKRQR-HKUYNNGSSA-N 385.305 4.206 0 40 GIAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1cccnc1Cl 6064429 AVDFFXDEVBLKNH-KRWDZBQOSA-N 384.794 4.411 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(Cl)c1Cl 6100418 LAYVCMJXERVBEV-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc1 6225198 QMFDKVMFPCWADF-UHFFFAOYSA-N 380.469 4.128 0 40 GIAB O=C(NCc1ccccc1)c1cc(Br)c(Br)s1 6337338 GUYVDMYEBDVJQZ-UHFFFAOYSA-N 375.085 4.203 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1 6517929 UYHHAINAPAPQMG-UHFFFAOYSA-N 397.544 4.448 0 40 GIAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccccc1Cc1ccccc1 6552663 XEEVVPLFVNYVKV-UHFFFAOYSA-N 386.451 4.032 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)[C@@H]1C 6587848 ANJPOAVGPAPQDL-NJNPRVFISA-N 379.500 4.380 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc(O)c(OCC)c1 6747856 SBXFYQBYIXESGR-OAQYLSRUSA-N 395.434 4.275 0 40 GIAB COc1ccc2oc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)c(C)c2c1 7265785 GVFFXPXRTCUOJW-UHFFFAOYSA-N 386.835 4.114 0 40 GIAB CNC(=O)c1cccc(NC(=O)CN[C@@H](c2ccc(C(C)C)cc2)C(C)C)c1 7804665 SZOSKUYISGQFFV-JOCHJYFZSA-N 381.520 4.095 0 40 GIAB O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 7911478 UFYWNHGACIIIOQ-SSDVNMTOSA-N 375.310 4.245 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 8217950 UJKAKKBYQDLVMQ-CVEARBPZSA-N 396.487 4.209 0 40 GIAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 8475332 DTZJFDOERXQMKP-QFIPXVFZSA-N 392.476 4.293 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc4ncccc34)c(=O)oc2c1 8764808 ZDEIPJSOOGTXDL-UHFFFAOYSA-N 388.423 4.230 0 40 GIAB biogenic O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 9184057 CTIOAEATJXXMCZ-HOCLYGCPSA-N 390.365 4.066 0 40 GIAB O=C1C[C@@H](c2cc(Br)ccc2F)c2c(-c3ccccc3)n[nH]c2N1 9421298 MDMFHCZDEBCATQ-ZDUSSCGKSA-N 386.224 4.452 0 40 GIAB Cc1sc2ncnc(SCC(=O)N3CCC[C@@H](C(F)(F)F)C3)c2c1C 10286733 LNSQNMLPUFNDGV-LLVKDONJSA-N 389.468 4.201 0 40 GIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10629856 KNWWIHKQSXAHMX-MRXNPFEDSA-N 395.406 4.108 0 40 GIAB CCN(Cc1cccs1)C(=O)CSc1nccn1-c1ccc(OC)cc1 10872134 KUTGUGYJFCOSBN-UHFFFAOYSA-N 387.530 4.083 0 40 GIAB CCOc1cc(Nc2ccc(NC(=O)c3cccc(OC)c3)cc2)nc(C)n1 12225370 NMKSUTAQSLXFRN-UHFFFAOYSA-N 378.432 4.188 0 40 GIAB CC(C)(C)C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc3nccnc3c2)C1 12408620 XLCDLRWAODUEOV-LJQANCHMSA-N 394.500 4.168 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N3CCC3)n2-c2ccc(Cl)cc2)cc1 12539053 PPTCLQSKGBOHAK-UHFFFAOYSA-N 398.919 4.221 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1F 12562238 NDKKOKKSDXRMLC-GFCCVEGCSA-N 375.831 4.045 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)OC(C)(C)C)cc12 12799446 BLXWUSAMTGAMCD-UHFFFAOYSA-N 390.436 4.033 0 40 GIAB CCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1 12804175 MEKKHOLDMISGLI-FQEVSTJZSA-N 380.488 4.038 0 40 GIAB Fc1cc(COc2nnc3ccccn23)c2c(c1)CO[C@H](c1ccccc1)O2 12886820 JSYIPOSEPFBDNS-FQEVSTJZSA-N 377.375 4.055 0 40 GIAB Cc1cc(S(=O)(=O)N(Cc2cccs2)C2CC2)ccc1Br 12894050 OKRTUBLKJOLMEC-UHFFFAOYSA-N 386.336 4.172 0 40 GIAB Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)n1 12986765 PZVSFHXOZNDONR-UHFFFAOYSA-N 391.496 4.195 0 40 GIAB COc1ccc(-c2nn3c(=O)cc(COc4cc(C)cc(C)c4)nc3s2)cc1 13367597 AUFSRWLNJJSQNY-UHFFFAOYSA-N 393.468 4.022 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14024295 ZIPNQYIKZLTHAH-FQEVSTJZSA-N 378.428 4.006 0 40 GIAB O=C(c1ccc(Br)o1)N1CCC(c2nc3ccccc3o2)CC1 15832118 GNMSTQRQVSXVFC-UHFFFAOYSA-N 375.222 4.203 0 40 GIAB Cc1nc(C(=O)N2CC[C@@H](C)Sc3ccccc32)nn1-c1ccc(F)cc1 17525779 DMTUBFCVRYAGKN-CYBMUJFWSA-N 382.464 4.246 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccc(C)c(C)c1)c1ccc(F)cc1 19213692 YPBIFXMXVJCQFW-FCHUYYIVSA-N 382.479 4.374 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cc(C2CCN(Cc3ccsc3)CC2)no1 19334627 JBGQJARCLVRKHP-UHFFFAOYSA-N 399.491 4.185 0 40 GIAB CCc1ccccc1Nc1noc2c1CN(C(=O)CCc1c(C)noc1C)CC2 19523056 YOBYKRDJKXAACB-UHFFFAOYSA-N 394.475 4.103 0 40 GIAB COCc1nc2ccccc2n1CC(=O)Nc1ccc(OC2CCCC2)cc1 19656410 CBTBPVBGJAVXHL-UHFFFAOYSA-N 379.460 4.143 0 40 GIAB Cc1cccc(CN2CCN([C@@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)c1 22925461 KSTBRSRHSBFJSQ-KRWDZBQOSA-N 380.467 4.063 0 40 GIAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 23817552 TVPRAHKBVSFVHP-INIZCTEOSA-N 398.532 4.036 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccccc2Br)N2CCCC2)cc1 27794341 WQRWBQQKKCJDDG-LJQANCHMSA-N 387.321 4.324 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N(C)CCOc1ccccc1F 32787976 RVONOIFEUGOLFS-UHFFFAOYSA-N 376.478 4.470 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)c1 35311120 USJAZOUPZHQXJE-SEJPIABJSA-N 395.478 4.482 0 40 GIAB C[C@H](NC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 39538908 GXAZZZWKDGCRMW-ZDUSSCGKSA-N 389.411 4.085 0 40 GIAB CC(=O)Nc1cc(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)ccc1F 40052529 LSVZIAHAYLVKGB-UHFFFAOYSA-N 394.377 4.407 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCC[C@@H](C(F)(F)F)C1 40079911 MOWZUDOHNJQNTM-VGMNTSGFSA-N 390.405 4.475 0 40 GIAB Brc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)o2)cc1 45749084 HHZOKVUKTSNJDG-UHFFFAOYSA-N 378.266 4.048 0 40 GIAB CN(Cc1ccccc1)Cc1cccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)c1 48134933 JUOSFYHCXNKCNA-UHFFFAOYSA-N 382.467 4.131 0 40 GIAB C[C@@H](NC(=O)NC1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1 49787874 UHPQWFXFJUPALJ-CYBMUJFWSA-N 393.318 4.418 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)Cc2c(F)cccc2F)c2nc3n(c2n1)CCCCC3 58406715 WQJVZVMBBJVSRH-AWEZNQCLSA-N 398.457 4.105 0 40 GIAB O=C(c1cc(Cl)c(I)c(Cl)c1)N1CCCCC1 59842953 OSJALDXKLUVPBZ-UHFFFAOYSA-N 384.044 4.224 0 40 GIAB CCOc1cc(CNCc2ccc(C)cc2)ccc1OCC(=O)N1CCCCC1 60816905 GTFVWGIMCUPOOY-UHFFFAOYSA-N 396.531 4.075 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1 64772584 ZYDBAYMXTBZSAS-LJQANCHMSA-N 386.860 4.110 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)N[C@@H](C)c1ccccc1NS(C)(=O)=O 65585973 XBPYPIFIJOVSOP-HNNXBMFYSA-N 389.521 4.373 0 40 GIAB CC(=O)NCc1cnc([C@H]2CCCN2Cc2ccc(F)cc2)cc1C(F)(F)F 72355978 PBCYRVRCGIXVQB-LJQANCHMSA-N 395.400 4.213 0 40 GIAB Cc1cc(-c2cncnc2)cc([C@@H]2CCN(C(=O)c3cccc4cccnc34)C2)n1 72374663 ZXSBGGNVMCMOFD-GOSISDBHSA-N 395.466 4.025 0 40 GIAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)C[C@H]21 72392521 WUCUNUIXRBYQCY-YRNRMSPPSA-N 377.315 4.426 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC(c3cccs3)CC2)cc(OC)c1OC 77099778 SRKIQVBAFJNLJO-VOTSOKGWSA-N 387.501 4.193 0 40 GIAB COc1ccc(C[C@](C)(O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 77184740 ZTUOXGUGBUUDSE-DEOSSOPVSA-N 375.468 4.086 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(NCCc3ccccc3)cc2)s1 78497317 MMVIJLYLCOUQPL-UHFFFAOYSA-N 380.469 4.442 0 40 GIAB CN(C)c1ccccc1NC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 84200511 DOLQGCWIMXVDQP-GOSISDBHSA-N 383.492 4.347 0 40 GIAB CN(Cc1ccccc1)[C@](C)(CNS(=O)(=O)c1ccccc1)c1ccccc1 89901353 HCXJNSDPMSJPMP-HSZRJFAPSA-N 394.540 4.012 0 40 GIAB Cc1csc(SCC2CCN(C(=O)COc3ccccc3F)CC2)n1 90608099 KGUBPJMHJXJRSI-UHFFFAOYSA-N 380.510 4.000 0 40 GIAB Cn1ccnc1SCC1CCN(C(=O)C2(c3cccs3)CCCC2)CC1 90608216 DTILRLSNHRPNME-UHFFFAOYSA-N 389.590 4.324 0 40 GIAB O=C(NCC(O)(c1cccs1)c1cccs1)C12CC3CC(CC(C3)C1)C2 90617097 LAUCYFUOKAVQOX-UHFFFAOYSA-N 387.570 4.378 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1c1c(C)n[nH]c1C 95451165 LBGHZCGSRDBVEE-IJDCCNJMSA-N 389.931 4.218 0 40 GIAB CCOc1cc(/C=C/c2nc(=O)c3c(C)csc3[nH]2)ccc1OC(F)F 95941579 CSBKRTJEHOGWTM-FNORWQNLSA-N 378.400 4.464 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 96098408 KHMTUMGBDOUESV-UHFFFAOYSA-N 395.484 4.127 0 40 GIAB O=C(c1cc(-c2csc(-c3cnccn3)n2)n2ccccc12)N1CCCCC1 96154855 LXTVBRXWJKCJEV-UHFFFAOYSA-N 389.484 4.146 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)NC[C@@H](O)c2ccc(F)cc2)c(C)c1 97259491 PWWSLLWQOZERFE-LJQANCHMSA-N 396.487 4.452 0 40 GIAB COc1cccc(C(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)c1 100744854 LGTWILYYOSNINI-MAEOIBBWSA-N 390.487 4.184 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccnc2)C[C@H](c2cccc(Cl)c2)C1 102676597 NMMIKHNNVREMII-LIRRHRJNSA-N 377.835 4.392 0 40 GIAB Cc1ccc(CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)cc1 106706973 LVUFDUSKHCNPCR-ZDLGFXPLSA-N 377.421 4.338 0 40 GIAB Cc1cc(OC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc(=O)o1 206974876 ZOBHJSILVGNPRS-UHFFFAOYSA-N 397.258 4.330 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)o1 211523392 QHVIZZXMHJDNOO-YBEGLDIGSA-N 384.413 4.312 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCS[C@@H](c2ccccc2F)CC1 219075818 RPRTYOXSNFDSOU-OAQYLSRUSA-N 395.503 4.391 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCS[C@H](c2ccccc2F)CC1 219153250 RMZKQIVFPYTJJD-LSSBLYJVSA-N 377.506 4.306 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 222637833 SYWBXZBRLSKRSU-CQSZACIVSA-N 393.314 4.089 0 40 GIAB COc1cc2c(cc1S(=O)(=O)NCc1ccc3ccccc3c1)CCCC2 222820772 RSXRRWCVQLJGLM-UHFFFAOYSA-N 381.497 4.206 0 40 GIAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223484413 AIPUHZLFAZHRCE-OAQYLSRUSA-N 384.495 4.324 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224956484 ILIIRJCHRKKFRE-NRFANRHFSA-N 384.495 4.090 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1C1CCCC1 225006343 JXBHSEQEDBMVTN-RTWAWAEBSA-N 389.528 4.182 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225135167 SJNLXZFCBHKMKE-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225744799 HUBJBAJQSRWVJF-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 225762410 AIGNKGXKOLSNRY-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(Br)c1 225785495 PPMHLLITOXHZDV-LBPRGKRZSA-N 395.322 4.212 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@H](c2ccccc2)[C@@H](c2ncon2)C1 238828614 FJBIVAZOWQEKBL-IRXDYDNUSA-N 392.846 4.228 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2ccc(F)cc2)cc1 408839983 CBVGRHYMLYXAPX-RCCKNPSSSA-N 387.414 4.454 0 40 GIAB O=C(OCc1ccc(Cl)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409224369 JMJNCXLBNWWBCI-UHFFFAOYSA-N 391.810 4.498 0 40 GIAB Cc1nc2cc(NC(=O)NCc3nccnc3-c3cccs3)ccc2s1 575621536 YNKQSMSVXBYBKZ-UHFFFAOYSA-N 381.486 4.445 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C[C@H](c2ccccc2)c2ccccc21 683516599 GYXGVIFFRTVJGK-ILBGXUMGSA-N 396.490 4.139 0 40 GIAB CCOC(=O)[C@H]1CCCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)C1 1340721 BFBLOMZCCUOYSR-INIZCTEOSA-N 398.894 4.138 0 40 GIAB CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 4358339 RJGFQNDYIDIANG-UHFFFAOYSA-N 394.544 4.127 0 40 GIAB CCCOc1c(Br)cc(C(=O)Nc2ccc(O)cc2)cc1OC 6398363 RRAOORQJKQGSIT-UHFFFAOYSA-N 380.238 4.204 0 40 GIAB COc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1 6484227 QAINHNNAIDVCEZ-OAQYLSRUSA-N 393.508 4.132 0 40 GIAB CCc1cccc(C)c1NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 8048910 DRIQCVDJZCVMEL-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)c1 8291888 MOAMGONUASKDKG-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCCCCC4)cc3C2=O)cc1C 8471549 SLXVOUSPKYNIRP-UHFFFAOYSA-N 376.456 4.120 0 40 GIAB Nc1nc(SCC(=O)Nc2nccs2)nc2scc(-c3ccccc3)c12 12324829 XCNCBNFAPORFAM-UHFFFAOYSA-N 399.526 4.128 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 1057730 YEQRKGRCLYLHRI-UHFFFAOYSA-N 377.440 4.464 0 40 GIAB biogenic CCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(OC)cc1)C3 55393848 JSZSBDVKVRNDHG-UHFFFAOYSA-N 379.456 4.496 0 40 GIAB biogenic CC(C)CC(=O)N[C@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 100223402 CCAMIKQEOJMPQN-JZXOWHBKSA-N 393.597 4.315 0 40 GIAB COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)c1cccs1 17080173 CUBFCDXQEVKMBQ-UHFFFAOYSA-N 392.483 4.162 0 40 GIAB C[C@H](NC(=O)CCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 69419489 ZCWPVRUNPHWBQO-AWEZNQCLSA-N 375.852 4.148 0 40 GIAB Cc1ccc2nc(CNc3ccccc3CN(C)C3CCCCC3)cc(=O)n2c1 12554915 FQHMRKLXKLHPBI-UHFFFAOYSA-N 390.531 4.380 0 40 GIAB COc1cc2nc(CSc3cc(C)c4ccccc4n3)[nH]c(=O)c2cc1OC 12543608 OURHUAQZTCICQH-UHFFFAOYSA-N 393.468 4.089 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)ccc21 12561951 AEIUUAWZGVVCTR-LLVKDONJSA-N 392.286 4.342 0 40 GIAB CCOc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 58172526 MHLRSJOEQDNSKM-UHFFFAOYSA-N 398.894 4.111 0 40 GIAB COc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)CC(C)(C)C4)cc1OC 10156990 LYZOSJMMDHXNJC-UHFFFAOYSA-N 394.475 4.087 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)N1CC(=O)N(C)c2ccccc21 175839399 FBNOMMZDVAVPLS-UHFFFAOYSA-N 378.453 4.047 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)C1c2ccccc2Oc2ccccc21 10737220 POSQPTIYXVBFGU-UHFFFAOYSA-N 383.451 4.399 0 40 GIAB COc1cccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)c1 28231442 MUVMHZVTEUUIPV-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1 3323219 WKRUJHZPVVKXDA-UHFFFAOYSA-N 379.481 4.280 0 40 GIAB O=C(NCc1ccncc1)c1cc(-c2cccs2)n(-c2ccc(F)cc2F)n1 12749232 SVPUVXKJPROGQB-UHFFFAOYSA-N 396.422 4.204 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 12759364 YOISYRBEYQIRSM-BEBFYNPSSA-N 397.471 4.098 0 40 GIAB COC(=O)c1sccc1NC(=O)c1cc(Cl)c(OCC(C)C)c(OC)c1 12801931 FVAIMRFLYJASKE-UHFFFAOYSA-N 397.880 4.484 0 40 GIAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)N1CCc2ccccc21 3417793 OYTAWFNWNDKNLO-UHFFFAOYSA-N 387.464 4.326 0 40 GIAB O=c1c2ccccc2nc(CN2CC=C(c3ccccc3)CC2)n1Cc1ccco1 12973277 ZJMGPYBKBOITDF-UHFFFAOYSA-N 397.478 4.327 0 40 GIAB NC(=O)/C=C\c1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1 409416131 CEHZCQGFIXIAHC-PLNGDYQASA-N 384.632 4.319 0 40 GIAB O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 64211164 QLSVYEFWHXDSCG-MRXNPFEDSA-N 381.325 4.021 0 40 GIAB C[C@H](NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc(Cl)c(Cl)c1 49787877 CKNIVEUHYAYMTF-WDEREUQCSA-N 398.256 4.238 0 40 GIAB CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(c1cc(C)on1)C3=O 5306189 HNPNAXMOHGGCSK-HXUWFJFHSA-N 386.407 4.402 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1C 5401929 VHVLKKUWAFXQIJ-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1 4685933 IXEJGFVAOBTSOY-UHFFFAOYSA-N 399.443 4.258 0 40 GIAB Cc1ccccc1-n1c(/C=C2\C(=O)Nc3ccccc32)nc2ccccc2c1=O 4764860 NKLMESPJGIAEAD-JXAWBTAJSA-N 379.419 4.187 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccccc2)N2CCC(c3ccccc3)=N2)cc1 4770890 NHDHVMJHLWUPKI-DEOSSOPVSA-N 399.494 4.276 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 6811244 NCMWAIBMUTYNEE-UHFFFAOYSA-N 379.412 4.311 0 40 GIAB O=C(/C=C/c1ccc(OC(F)F)cc1)NCCc1ccc(OC(F)F)cc1 6881540 UJPIVLGEXMJVKE-BJMVGYQFSA-N 383.341 4.262 0 40 GIAB COc1ccccc1-c1nnc(SC[C@@H]2CCCO2)n1CCc1ccccc1 6938896 XAACMXOVZGECDB-SFHVURJKSA-N 395.528 4.468 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1)c1cccc(Br)c1 7052575 XTEZEJRYUIMDGE-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)ccc1OC 7113396 WLLYQLXQZZYWQX-KRWDZBQOSA-N 380.366 4.223 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nnc(Cc3ccccc3)n2C)c1 7299415 SODXPEJBPCKKCC-INIZCTEOSA-N 380.517 4.142 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)c1 7965097 NYOAEKZNGCLREI-UHFFFAOYSA-N 398.846 4.319 0 40 GIAB Cc1ccc(C(=O)[C@@H](Sc2n[nH]c(=O)n2C2CC2)c2ccc(C)cc2)cc1 8212690 AJFJMUDQZGLRJH-IBGZPJMESA-N 379.485 4.239 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnnn1C1CCCC1)c1ccccc1 8230399 MROCKWIBUYOXNK-GOSISDBHSA-N 397.479 4.399 0 40 GIAB CC(C)(C)OC(=O)NC[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1 84240501 FAXZHQJAWMHTNR-NHCUHLMSSA-N 394.515 4.489 0 40 GIAB CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1C1CC1 9862994 KLJQZJIWJVDGOA-AWEZNQCLSA-N 384.549 4.024 0 40 GIAB CC[C@H](C)c1csc(N(C)S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)n1 84726916 RUJPDDSTGFBDKZ-LBPRGKRZSA-N 391.518 4.445 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)c(Cl)c1 20492415 IALLBUWNQCANPA-UHFFFAOYSA-N 391.851 4.105 0 40 GIAB Brc1ccccc1-c1nnc(CN2CCc3sccc3C2)o1 21419400 GPGISHVSUZILSV-UHFFFAOYSA-N 376.279 4.119 0 40 GIAB COc1ccc(-c2nc(Nc3ccc(F)cc3)sc2CC(=O)O)c(OC)c1 408898872 YBOSOEGLNYZPGM-UHFFFAOYSA-N 388.420 4.337 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(C)C 38755958 DMBBCHHOKJXVQX-CQSZACIVSA-N 377.868 4.220 0 40 GIAB CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 408548742 UIAVFHGKRKJACI-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1NC(=O)C(F)(F)F)C(F)(F)F 3082466 BWNOFDISIHLYFD-UHFFFAOYSA-N 376.256 4.355 0 40 GIAB biogenic CCc1ccc(N2C(=O)/C(=C/C=C/c3ccc(OC)cc3)C(O)=NC2=S)cc1 33647404 HMPUYSZOHVHIFQ-QZRSKMOPSA-N 392.480 4.485 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)cc1 33172681 QEUQHTMLOGLWMY-UHFFFAOYSA-N 394.431 4.184 0 40 GIAB CC(C)N1CCCC[C@@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216482 MLJWHPLJPZLZBJ-LJQANCHMSA-N 388.556 4.074 0 40 GIAB S=C(c1ccccc1OCc1ccc(Br)cc1)N1CCOCC1 33431966 OXGLAUXCDPNLEO-UHFFFAOYSA-N 392.318 4.036 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c(C)c1 44912101 ZWDMHFQPTFCGSD-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)COc1ccccc1F 225625390 LHYVSOWDVJCASP-UHFFFAOYSA-N 377.375 4.355 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1C1CCCC1 225008418 UNDOXZXZNXCDMJ-LEWJYISDSA-N 389.528 4.182 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)cc1 225349589 POJQAWDORWZEQK-RTWAWAEBSA-N 392.528 4.384 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1 222886069 PFFIGHQVHMUYMP-SFHVURJKSA-N 375.852 4.485 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1C 223743836 CENQPDTURAZIIB-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB O=C(CCCc1ccccc1)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1 98212927 SUDGGKSYVSOGEP-UHFFFAOYSA-N 388.515 4.185 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2nc(Br)sc2C(C)C)cc1 95474632 LJXUKTOCHRSNIV-UHFFFAOYSA-N 382.283 4.240 0 40 GIAB Cc1ccc(OCCCC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 95482282 FEKZDLXOSXAYRX-UHFFFAOYSA-N 385.851 4.174 0 40 GIAB O=C(NCc1ccc2c(n1)CCCC2)N1CC2(CCOCC2)[C@H]1c1ccccc1 580294535 CNYMMXCVBBEFQI-JOCHJYFZSA-N 391.515 4.024 0 40 GIAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(C(=O)OC)cc4)OCC[C@@]31C2 257278309 OBSNOFDFCALWPK-QYHHQVRGSA-N 399.531 4.272 0 40 GIAB CCN(CC1CCN(c2ccccn2)CC1)C(=O)[C@H]1CC[C@@H](c2ccccc2)O1 585083660 XOMMKAALSKABRQ-FCHUYYIVSA-N 393.531 4.067 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1)C1CC1 260816927 SCOHBCRROGAADD-MBSDFSHPSA-N 388.552 4.331 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)cc1Cl 1615548703 ZNIWQWLCHVFMJX-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCOC3)C1 622845758 ONTHCQDZIONXAU-JKSUJKDBSA-N 399.512 4.114 0 40 GIAB CC1(C)[C@H]2CCC[C@H]2[C@H]1NCc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1 658006742 VHPKMJLPSXNAPT-OWCLPIDISA-N 375.456 4.023 0 40 GIAB O=C(N[C@@H]1CCc2ccc(O)cc21)N1CCC2(C=Cc3ccccc3O2)CC1 666737741 PARPKRYEUCFLQD-HXUWFJFHSA-N 376.456 4.030 0 40 GIAB Cc1csc(SCC2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1 90608140 MFPDDGUZXIRLAS-UHFFFAOYSA-N 391.518 4.216 0 40 GIAB O=C(CSCc1ccccc1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 96119059 ZFFMZTAMPDCDQH-MRXNPFEDSA-N 399.541 4.438 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](Oc2ccncc2Cl)C1 575413858 GNQHRZJXISAJSJ-CQSZACIVSA-N 385.876 4.152 0 40 GIAB CN1CCCN(c2ccc(-c3noc([C@H]4Cc5ccccc54)n3)cc2Cl)CC1 680772768 DWQMIPJQKVAJCU-SFHVURJKSA-N 394.906 4.220 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 866621 KCUOVSVFHCHFRE-PGAZUGQPSA-N 393.486 4.295 0 40 GIAB COc1ccc(OCc2nnc(SCc3ccccc3Cl)n2C)cc1 5712881 GEOFUJDWLVVPSX-UHFFFAOYSA-N 375.881 4.348 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCC(=O)N1CCC[C@H](C)[C@@H]1C 12222790 PMBVCMHNEJEQGD-WMZOPIPTSA-N 376.504 4.444 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)c2ccc3c(c2)CCC3)C1 12238702 CIFAIBAZGBSBST-QFIPXVFZSA-N 398.510 4.471 0 40 GIAB COc1ccc(C[C@@H](C(=O)OC2C[C@H](C)N(C)[C@H](C)C2)c2ccccc2)cc1 13510177 GNHPJGJHBNDLTI-PEKDZNBDSA-N 381.516 4.436 0 40 GIAB COc1cc(CN2CCCC[C@@H]2c2n[nH]cc2-c2cc(C)no2)cc(OC)c1 19120890 LJVHYQDSDOYAAZ-LJQANCHMSA-N 382.464 4.118 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C 165720746 XDKGJVXZTACSSA-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC1CCCCC1)C2 643574817 SKBBTWNODXNJCR-UHFFFAOYSA-N 388.552 4.147 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)CCCc2cn[nH]c2)Cc2ccccc21 643589629 VQVBIONZKBJBNX-UHFFFAOYSA-N 396.535 4.078 0 40 GIAB O=C1C(=O)N(Cc2cc3ccccc3nc2Cl)C(=O)N1CCC1=CCCCC1 6646414 JKWACYUIIRUIQP-UHFFFAOYSA-N 397.862 4.070 0 40 GIAB O=C(c1cccnc1)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1889036517 NNLNIHJXFJZPMZ-UHFFFAOYSA-N 395.466 4.107 0 40 GIAB Cc1noc([C@H]2CN(C(=O)CCSc3ccccc3)C[C@H]2c2ccccc2)n1 238927832 UUHOHBFKASVVHS-PMACEKPBSA-N 393.512 4.270 0 40 GIAB Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CCc1ccccc1)CC(=O)N2 2724119 YLSJDXZHYPYEIC-RUZDIDTESA-N 384.479 4.498 0 40 GIAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4)oc3C)c2C)cc1 12415672 ZJNMAEZVPFHJBN-UHFFFAOYSA-N 388.427 4.205 0 40 GIAB Cc1nc2c(C)cccn2c(=O)c1NC(=O)Nc1cc(Cl)cc(Cl)c1 13707417 NQWWXAYMCYLMOF-UHFFFAOYSA-N 377.231 4.262 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)cc1)c1ccc2ncsc2c1 1775979089 ZJWIBWYFKCWODL-QGZVFWFLSA-N 380.494 4.488 0 40 GIAB N=C(N)Sc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12 3866103 FARCKCUFZTXTLW-UHFFFAOYSA-N 388.496 4.210 0 40 GIAB CCOc1cc(CN[C@H](c2ccccc2)c2nccn2C)cc(Cl)c1OC 30643259 OPOIVZYEZLSKPT-LJQANCHMSA-N 385.895 4.360 0 40 GIAB C[C@H]1c2cccn2CCN1C(=O)COc1ccc2ccccc2c1Br 29792944 JHIBDIPAAGVBTA-AWEZNQCLSA-N 399.288 4.386 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccc2c3c([nH]c12)CCC3)c1ccccc1Cl 32779795 DLJQFRORRKWFJP-FQEVSTJZSA-N 381.907 4.343 0 40 GIAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 32760895 BSNFJDBRTOTBTQ-PXNSSMCTSA-N 396.556 4.428 0 40 GIAB Cc1cc(OCc2nnc(SCC(=O)N(C(C)C)C(C)C)o2)ccc1Cl 1328708 IXVTYLPKWDINST-UHFFFAOYSA-N 397.928 4.348 0 40 GIAB Cc1cc(C(=O)CSc2nncn2C)c(C)n1CCc1ccc(Cl)cc1 2618674 VPKMMBUKRKEATK-UHFFFAOYSA-N 388.924 4.105 0 40 GIAB Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1[C@H]3c1ccc(F)cc1 102632145 VHRRSQKICPZTLT-OAHLLOKOSA-N 393.422 4.128 0 40 GIAB Cc1cc(I)cnc1NC(=O)c1ccc2ccccc2c1 6572490 AFUAMKJANURIBD-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1 6914174 PAZWSSFNQBCEOE-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB CC[C@@H](OC(=O)c1ccc(Cn2nnc3ccccc32)cc1)C(=O)c1ccccc1 7076575 XDKZYRBXSJKVMV-JOCHJYFZSA-N 399.450 4.298 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 7780582 GJUVEYSTDIDBGR-CYBMUJFWSA-N 379.909 4.433 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21913888 SIPDGPLUFKIBKT-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CCN(C(=O)CSc1nnc(Cc2ccccc2)n1CC)c1ccccc1 8090011 VPWLADYWPSQAGM-UHFFFAOYSA-N 380.517 4.034 0 40 GIAB CCCc1nc(-c2ccccc2OCC(=O)Nc2ccc(OCC)cc2)no1 33325212 MRIKHRLMSDKZMW-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCC[C@@H](C)C2)cc1C 689475 WJEYCVSUAAWAGI-CTFRJJSNSA-N 382.529 4.394 0 40 GIAB CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O 797314 KSTZNZRFAMVWCY-UHFFFAOYSA-N 378.211 4.359 0 40 GIAB Cc1ccc([C@H]2N(c3ccccc3)C(=O)C[C@H]3C(=O)Oc4ccccc4N32)cc1 9264832 BDFTVPOSNKHBRD-REWPJTCUSA-N 384.435 4.225 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N[C@H]1CCN(Cc2ccccc2)C1 9496262 PQESSJIZBKZKJH-QFIPXVFZSA-N 386.495 4.123 0 40 GIAB CC(C)[C@@H](NC(=O)[C@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2 23054338 UBQRFMPKWYXAJT-YCRPNKLZSA-N 387.451 4.268 0 40 GIAB COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)o2)n1 23222749 USCBLGOJPMEAIP-UHFFFAOYSA-N 380.429 4.011 0 40 GIAB CC[C@H](C)OC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 951367 LZGFAUQZGZRPJW-NSHDSACASA-N 376.865 4.120 0 40 GIAB CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 23538841 MDHYHEZHSLOZMP-IWOOQVRJSA-N 381.428 4.122 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(CN2CCOCC2)cc1 23731156 SNRGBRUCSCTAQB-UHFFFAOYSA-N 379.287 4.007 0 40 GIAB Cc1cc(C(=O)N2CCN(c3nccs3)CC2)c(C)n1[C@H](C)c1ccccc1 24803246 NTQUJCPWAKTVPT-QGZVFWFLSA-N 394.544 4.133 0 40 GIAB CS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 12536180 OAVUHRIXYCJCDR-RUDMXATFSA-N 385.272 4.017 0 40 GIAB O=C(NC1CC1)[C@@H](Nc1ccc(OCC(F)(F)F)cc1)c1ccc(F)cc1 10179579 VACMPKKILTZLIY-KRWDZBQOSA-N 382.357 4.199 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1ccc(Br)cc1 27741201 ULSIMFIOEDHACD-MRXNPFEDSA-N 393.350 4.468 0 40 GIAB COC(=O)C[C@@H](NC(=O)Nc1cccnc1Oc1ccccc1)c1cccs1 48276206 BLBRRBQAAYGQIJ-MRXNPFEDSA-N 397.456 4.361 0 40 GIAB O=C(CSCc1cccc(Cl)c1)NCc1ccc(CN2CCCC2)cc1 24115066 KEYPMSPUESKGJV-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)cc12 58434293 DOBKTAXYPVURKU-MRXNPFEDSA-N 395.488 4.120 0 40 GIAB O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10629281 MRZWCRYZSMUCOY-MRXNPFEDSA-N 396.299 4.396 0 40 GIAB CC(C)OCCCNC(=O)c1c(Cl)c2cc(Br)ccc2n1C 36396059 SVTHLRDNYFYKIB-UHFFFAOYSA-N 387.705 4.139 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2ccccc2C(F)(F)F)C1 36356995 MAZRVKBMUTUOFM-LLVKDONJSA-N 383.395 4.122 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c2ccccc12 12763627 AIRVSVSILBONQY-KRWDZBQOSA-N 388.467 4.339 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(Cc1ccco1)Cc1ccco1 36747812 JMGPMFYITIXBMQ-QFIPXVFZSA-N 390.439 4.366 0 40 GIAB O=C(c1ccc(OC(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12776556 QYBKFDNROHPDIC-INIZCTEOSA-N 375.371 4.037 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)SCc2ccc(Br)cc2)cc1 3423531 MEOZURPHNSGXCB-ZDUSSCGKSA-N 394.334 4.396 0 40 GIAB O=C(CSc1nnc2ccccn12)Nc1ccc(Oc2ccccc2)cc1 3505782 ZOMUVOJYQWDKQM-UHFFFAOYSA-N 376.441 4.252 0 40 GIAB O=S(=O)(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc(F)c(F)c1 12910183 HZVBGOCQIPFHSX-AWEZNQCLSA-N 375.849 4.134 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCn3cccc3[C@H]2C)cc1 12983431 YAEWUBHTKJZNAF-QGZVFWFLSA-N 395.528 4.168 0 40 GIAB c1c(-c2nnc(CSc3nnc4n3CCCCC4)o2)sc2c1CCCC2 13057563 WHKYGHBXJSHPCF-UHFFFAOYSA-N 387.534 4.287 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 13552553 NXHZDZJKUZVJQW-KRWDZBQOSA-N 393.462 4.117 0 40 GIAB CCCCn1nc(C(=O)Nc2nc3c(C)cccc3s2)c2ccccc2c1=O 6259897 MUGUJZARUKZZTR-UHFFFAOYSA-N 392.484 4.367 0 40 GIAB C[C@H](NC(=O)C[C@@H](NC(N)=O)c1cccs1)c1ccc(Cl)cc1Cl 14387287 BXMUYXBSGKFMBL-TVQRCGJNSA-N 386.304 4.032 0 40 GIAB CCOc1cc2c(cc1NC(=O)Cc1csc(-c3ccccn3)n1)O[C@@H](C)C2 14681432 GDRSISRLMYJVBT-ZDUSSCGKSA-N 395.484 4.108 0 40 GIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8547172 VUBHLQANFLSOIB-FQEVSTJZSA-N 377.425 4.010 0 40 GIAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)OCC1(C)COC1 66532165 PKLWREPPDJGSQX-UHFFFAOYSA-N 379.865 4.156 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2ccc(C(C)C)cc2)C(=O)N1 4852903 PPVFMBGQBWCNIT-XMSQKQJNSA-N 380.444 4.366 0 40 GIAB COc1ccccc1Nc1nnc(SC[C@@H]2COc3ccccc3O2)s1 5940003 FHWLGESBVAGIJU-LBPRGKRZSA-N 387.486 4.222 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(-c3ccc(C)cc3)no2)c(OC)c1 15367096 VGTQEEKLRNZMDR-LJQANCHMSA-N 379.460 4.399 0 40 GIAB Cc1noc(C)c1CNC(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 67760805 NWKJZDNAMIVYAV-UHFFFAOYSA-N 396.834 4.321 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 409178942 KWRHEKNICGIPDH-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnnn2C2CC2)c2ccccc2)c1 8075923 AAXZVYZQVGKYRO-GOSISDBHSA-N 379.489 4.097 0 40 GIAB CCOCCn1c([C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 8845054 RHPNNJSIUYAOSL-GOSISDBHSA-N 377.488 4.156 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(F)c(F)c1 28791176 RZFMRKKTRYGTLE-UHFFFAOYSA-N 381.400 4.197 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 9281461 WXAVVLNBTUAWSM-UHFFFAOYSA-N 378.472 4.106 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2cnn(-c3ccccc3)c2C(F)(F)F)c1 96005695 CRWKPGINRKKIKE-UHFFFAOYSA-N 395.406 4.309 0 40 GIAB COc1cc(CN(C)Cn2ncsc2=S)ccc1OCc1ccccc1 97601697 NRXQZRYWOZGKNP-UHFFFAOYSA-N 387.530 4.351 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482300 FYYCUKCUMSDXEL-NSHDSACASA-N 392.242 4.127 0 40 GIAB CCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@H]3c3nnc(C)o3)s2)cc1 84809398 YQTUXRSCELVCIZ-INIZCTEOSA-N 398.488 4.186 0 40 GIAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCc2[nH]c3ccccc3c2C1 9902598 DCCYCISZCGWRFO-UHFFFAOYSA-N 382.467 4.430 0 40 GIAB CN(CCCc1cc(-c2ccccc2)n(C)n1)C(=O)c1ccc2c(n1)CCCC2 89741075 LWZYZBIQFVJVKU-UHFFFAOYSA-N 388.515 4.066 0 40 GIAB CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)c2ccccc21 409113386 AOEUOSZUYYPSBG-ZROIWOOFSA-N 388.261 4.373 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)NCCCCOc2ccc(Cl)cc2)c1 32797093 KPIDQDAHJRXXNR-LFYBBSHMSA-N 389.879 4.346 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c1C 408671845 LNKRJFXKOCAHGM-VHKYSDTDSA-N 390.483 4.481 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 32794285 YGECUZGTROTTAB-UHFFFAOYSA-N 394.290 4.108 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@@H]2CCCN(C(=O)c3ccnn3C)C2)n1 72354082 QHZRJGAFCLTNIX-OAQYLSRUSA-N 388.515 4.043 0 40 GIAB Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N[C@@H]3CCCC[C@H]3C)c12 36618350 RSGJQYWYBOTDGA-MLGOLLRUSA-N 393.443 4.235 0 40 GIAB CC1(C)O[C@](C)(C(O)(Cc2ccccc2)Cc2ccccc2)CC[C@@H]1C(=O)O 3845836 GBHMCKICCNQKAV-OFNKIYASSA-N 382.500 4.251 0 40 GIAB biogenic Cc1ccc2[nH]c(=O)c(-c3nc4c(C)cccn4c3NC[C@@H]3CCCO3)cc2c1 35290694 MZFPUNKSALDYTL-KRWDZBQOSA-N 388.471 4.051 0 40 GIAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@H]21 72392538 PFSSVHJGKRQVHG-ZWSUVBHBSA-N 392.543 4.441 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1Cl 222936326 GNWAKQHXPAYWCL-CYBMUJFWSA-N 379.909 4.267 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225092927 SUJUDQPMFJRRRR-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCC[C@H](C)C1 225635437 CBQJPURPEFSDTG-WMZHIEFXSA-N 388.552 4.331 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225000300 LHFRRUBZHPPMBB-PMACEKPBSA-N 396.531 4.014 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccs2)N1c1ccc2c(c1)OCO2 223999569 KCVIXYHFSFRCBJ-ROUUACIJSA-N 381.482 4.049 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)C(C)C 225854064 JIJZWHAAPFZMIW-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCSCc2cccc(C)c2)c1 225337605 UKMRTPSVHRJXIV-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1 223178943 LLUCFYWNIQBKHF-NRFANRHFSA-N 396.531 4.096 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)CC(C)(C)O2 224022333 NDHWUPZKWZMLIC-INIZCTEOSA-N 375.852 4.389 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 96627690 AKNDRVPOKBLPFB-KRWDZBQOSA-N 394.412 4.373 0 40 GIAB c1ccc(CNc2ccc3c([C@H]4CCCN4Cc4nccs4)nnn3c2)cc1 96267943 NZEFLKZRYBZWRI-GOSISDBHSA-N 390.516 4.135 0 40 GIAB Fc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(F)c(F)c5)no4)cc3CO2)cc1 97077291 DTHXGFXMODSAGM-GOSISDBHSA-N 398.344 4.289 0 40 GIAB CCOC(=O)c1c(COC(=O)c2ccnc(Cl)c2)nc2ccccc2c1C 43765066 ZFYFCHJGBIPJGY-UHFFFAOYSA-N 384.819 4.125 0 40 GIAB O=C(Nc1cc(N2CCCC2=O)ccc1Cl)[C@H]1CC[C@@H](c2ccccc2)O1 585083463 KJZFMMAGLGMRFU-RBUKOAKNSA-N 384.863 4.326 0 40 GIAB CC(F)(F)C(=O)N[C@@H]1CCN(c2nc(C3CCCCC3)ns2)C12CCCC2 585137711 QIBDNEXLVSTHPE-CQSZACIVSA-N 398.523 4.249 0 40 GIAB Cn1ncc(-c2nc3ccccc3[nH]2)c1NC(=O)C[C@]12CCCC[C@@H]1C2(F)F 622875538 BJSXAOUDNDYOOX-HNAYVOBHSA-N 385.418 4.118 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC(c2nnc(-c3ccsc3)o2)CC1 96096591 HZYMBXUIDUBZCJ-UHFFFAOYSA-N 396.497 4.428 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)n1 1615118599 GDFXJZUJCJKMMK-QHCPKHFHSA-N 398.526 4.079 0 40 GIAB Cc1cc(C)c2[nH]c(C(=O)N[C@H](C)c3nc(-c4cccnc4)no3)c(C)c2c1 12202365 CTSPQWGYONAHHU-CQSZACIVSA-N 375.432 4.029 0 40 GIAB COc1ccccc1[C@]1(O)CCCN(C(=O)c2ccnc3ccc(Cl)cc23)C1 12290455 NSJPFWBTVXUENW-QFIPXVFZSA-N 396.874 4.021 0 40 GIAB CCCc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(=S)n1-n1cccc1 16777243 JPPNYYLNYHFKJK-UHFFFAOYSA-N 383.521 4.043 0 40 GIAB COc1cc(C)ccc1CN1CCCC[C@@H]1c1cc(O)nc(-c2cccnc2)n1 19134031 HGNSLEBTHSBBSA-HXUWFJFHSA-N 390.487 4.288 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc1Br 1791176 UEULFSOSDJRFME-VQHVLOKHSA-N 393.306 4.445 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 7230262 WUTTZBKODNGWMG-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3cccnc3C)cc2)n1 12222777 ATYPWZGQVDAWQF-UHFFFAOYSA-N 395.466 4.147 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2c1CCCC2 1102465 WREPGVLYZKYTFX-UHFFFAOYSA-N 379.865 4.328 0 40 GIAB Cc1ccccc1Cn1cccc(C(=O)Nc2cccc(Br)c2)c1=O 5269124 DXOLDMIZCRBLEJ-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB CC(=O)Oc1ccc(C(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)cc1 219325641 JTBDITCPLQXJFS-LJQANCHMSA-N 391.439 4.211 0 40 GIAB COc1ccc(-c2c(C(F)(F)F)noc2-c2ccc(O)cc2O)cc1OC 6755168 XSAKNFUIROKUDP-UHFFFAOYSA-N 381.306 4.456 0 40 GIAB biogenic O=c1c(NCCC(c2ccccc2)c2ccccc2)c(NCc2ccco2)c1=O 101694138 BSBKBQFDTFCQCX-UHFFFAOYSA-N 386.451 4.122 0 40 GIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCc1cccs1 32578745 BWEIIULKZHVKAV-UHFFFAOYSA-N 391.452 4.160 0 40 GIAB Cc1cc(C)nc(SCc2nnc(SC/C=C/c3ccccc3)n2C)n1 2668809 MNAKNISSTBHGQU-JXMROGBWSA-N 383.546 4.320 0 40 GIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)c(=O)[nH]c12 1367041 VXDMNAKPBMZAME-UHFFFAOYSA-N 393.462 4.194 0 40 GIAB CC[C@@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1ccc(F)cc1 32848749 FIRMLTFVAJPVSH-CYBMUJFWSA-N 384.379 4.110 0 40 GIAB O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccc(OC(F)F)cc1 2680244 YALSVZLDEVHWIM-UHFFFAOYSA-N 375.400 4.424 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1 2761790 OAKDPKPSYJFLDE-UHFFFAOYSA-N 391.423 4.386 0 40 GIAB COc1ccc(CCNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 3238162 IDVAKELQAXXYOB-UHFFFAOYSA-N 391.496 4.377 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12 2725823 QAWKQIRDIYPRET-UHFFFAOYSA-N 394.471 4.198 0 40 GIAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2c1[C@H](c1ccc(O)cc1)CC(=O)N2 12276231 KZWVOYUKNNYCSD-AWEZNQCLSA-N 398.871 4.394 0 40 GIAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)no1 100744857 GWZHHQNHDMKECN-WOVMCDHWSA-N 393.491 4.116 0 40 GIAB O=C(CSc1cccc2cccnc12)Nc1cccc(N2CCCC2=O)c1 53854049 JHFJRPZLLSJCNN-UHFFFAOYSA-N 377.469 4.092 0 40 GIAB O=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1Cc1ccccc1 2910600 XNOOQEPUSMEMRP-AWEZNQCLSA-N 377.263 4.083 0 40 GIAB CC(=O)N(c1nc(COc2ccccc2C(N)=O)cs1)c1ccc(C)cc1C 12552124 SUSRPJBGGCYEFC-UHFFFAOYSA-N 395.484 4.122 0 40 GIAB Cc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCCO3)c2cccs2)cc1 25058632 AVVTWXJIFUGRPH-QFIPXVFZSA-N 394.496 4.145 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1nn(C)c(=O)c2ccccc12 3285790 QBHNCXNHQBREQZ-UHFFFAOYSA-N 378.472 4.205 0 40 GIAB COc1cccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)c1 57413809 IQALBNWZWBARIA-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB Cn1c(C2CC2)nn(CN(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1=S 26618439 XDJDYVZEIMZWCR-UHFFFAOYSA-N 382.455 4.469 0 40 GIAB CCOc1ccc(CCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OCC 20491503 DXEMXRZFGYWDDJ-UHFFFAOYSA-N 396.487 4.182 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)c2ccc(Br)cc2F)c1 25281221 DYLFASAKAAGRLU-UHFFFAOYSA-N 389.228 4.119 0 40 GIAB CC[C@]1(c2ccccc2)CCC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 10233276 OFJZONIWWKLDHX-XMMPIXPASA-N 392.499 4.047 0 40 GIAB COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C 3356493 IJRPHBHKYVCFHO-KRWDZBQOSA-N 394.393 4.107 0 40 GIAB O=C(NCc1ccncc1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 36365056 QUCICEMTPGRVDS-UHFFFAOYSA-N 392.333 4.082 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3cccc(F)c3)N2C1=O 2487232 YNSPCVUYPPGNMV-NVXWUHKLSA-N 390.480 4.064 0 40 GIAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC(CCc2ccccc2)CC1 12866077 CZGMQAQFBUCNEE-NRFANRHFSA-N 394.540 4.361 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Nc2ccc(OCC(F)(F)F)cc2)cc1 11712065 DCAKPZKZABAQSP-LBPRGKRZSA-N 380.366 4.269 0 40 GIAB COc1ccc(NC(=O)[C@@H](NCc2ccccn2)c2ccccc2)cc1Cl 3476785 WIFVCNRAELTFJE-FQEVSTJZSA-N 381.863 4.213 0 40 GIAB Cc1nc(C)c(-c2nnc(SCc3nc(-c4cccs4)no3)o2)s1 12924778 HLQWJUXUAIATPV-UHFFFAOYSA-N 377.476 4.214 0 40 GIAB O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2cccc(Cl)c2)o1 8402893 IGZZSKHWOBWUKG-UHFFFAOYSA-N 388.876 4.211 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1nc(CN2CCCCCC2)cs1 13012303 CNWRKMSDQPFGPJ-UHFFFAOYSA-N 379.913 4.433 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2cccc(Cl)c2)c2ccccc2S1 5111857 WEYOMDMHLNERMC-ZDUSSCGKSA-N 375.877 4.414 0 40 GIAB O=C(Cn1nnc2sc(-c3ccccc3)cc2c1=O)c1ccc(Cl)cc1 5182215 WFSIVTFZYVGFEF-UHFFFAOYSA-N 381.844 4.056 0 40 GIAB CCOc1ccc(-c2noc(Cc3nnc(-c4ccc(C)c(C)c4)o3)n2)cc1 65185586 CAURYAIKJOSNSV-UHFFFAOYSA-N 376.416 4.393 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1c1ccccn1 5271896 UCJPOTMQPUAJCX-LJQANCHMSA-N 390.345 4.216 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)no2)nnc1-c1ccc(Cl)cc1 8719598 YCTRRLUESGVTJC-UHFFFAOYSA-N 391.884 4.036 0 40 GIAB O=S(=O)(N[C@@H]1CCSc2c(F)cccc21)c1ccccc1C(F)(F)F 14190768 IMLPPNVCUQRLDN-CYBMUJFWSA-N 391.411 4.360 0 40 GIAB CCN(Cc1cccc(F)c1)CN1C(=O)N[C@](CC(C)C)(c2ccccc2)C1=O 14229358 RYSGYOWCEHBUEH-HSZRJFAPSA-N 397.494 4.099 0 40 GIAB CCc1ccc(-n2nc(-c3nc4ccccc4s3)c(N)c2C(=O)OC)cc1 6543790 AYMBADKIACIMFK-UHFFFAOYSA-N 378.457 4.080 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C)CC1 4749152 VNQLQJUVLSVMGX-UHFFFAOYSA-N 394.302 4.006 0 40 GIAB COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3)c2=O)cc1OC 5703526 NOSVLFQYPFIEIB-UHFFFAOYSA-N 399.874 4.058 0 40 GIAB O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1 6829785 QGFZWIJGDSWWST-AVRDEDQJSA-N 379.529 4.084 0 40 GIAB COc1cccc(-c2nnc(SC[C@H]3CCCCO3)n2Cc2ccco2)c1 5877856 UVGSKXOBHQGKOH-GOSISDBHSA-N 385.489 4.256 0 40 GIAB COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccs2)cc1F 5937680 VKIQPZTXIUUIFJ-UHFFFAOYSA-N 391.489 4.287 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1 8917209 LXYWCRXVGAEHBW-HNNXBMFYSA-N 381.432 4.158 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)NC(c3ccccc3)c3ccccc3)c(C)n2n1 7667522 RLGCTDWPPYZTRE-UHFFFAOYSA-N 398.510 4.493 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 7807465 UZKYFHVFZZKWLR-UHFFFAOYSA-N 391.471 4.164 0 40 GIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 7988701 PWFVFLFDOMAGAM-JOCHJYFZSA-N 375.428 4.007 0 40 GIAB Cc1csc2nc(CN(C)C(c3ccccc3)c3ccccc3)cc(=O)n12 7977396 JOGCAFKYXUAZPJ-UHFFFAOYSA-N 375.497 4.286 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)Nc3cccc(C(=O)NC4CC4)c3)ccc2c1 8230931 IRBJFBJMFFJURT-HNNXBMFYSA-N 388.467 4.483 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)cc1 8209483 OXMWDEGNRVIWRQ-UHFFFAOYSA-N 377.469 4.048 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)N[C@@H](c1ccc(Cl)cc1)N3 19897362 PIRKJSFYBXNFKD-SFHVURJKSA-N 389.846 4.236 0 40 GIAB Clc1ccc(CN(CCN2CCCC2)Cc2nnc(C3CC3)o2)cc1Cl 72308254 BVCBPZJHJUZACF-UHFFFAOYSA-N 395.334 4.352 0 40 GIAB O=C(c1ccccc1)c1ccc(OS(=O)(=O)c2cccc3cccnc23)cc1 84519320 CRYFFYANJFNBGO-UHFFFAOYSA-N 389.432 4.234 0 40 GIAB Cc1ccc(-n2c(N(C)C)nc(/C=C3\C(=O)Nc4ccccc43)c2Cl)cc1 98054551 CGEISAWBGAMWNU-VBKFSLOCSA-N 378.863 4.393 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409229310 MZNQLHZCQQRSDC-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB Cc1ccc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cc1C(F)(F)F 89643170 IXPFDRSQOMIOGG-UXBLZVDNSA-N 398.406 4.037 0 40 GIAB CC(C)c1noc(-c2ccccc2C(=O)Nc2ccc3oc(=O)ccc3c2)n1 89893690 FJSFQPNDIOVZOF-UHFFFAOYSA-N 375.384 4.219 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CCC[C@H]1C 110492257 CNIVVOBIMPWAMH-SOSNAWBYSA-N 383.410 4.203 0 40 GIAB CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408784280 QBRPDRZXARUEDS-CNSVBDKNSA-N 384.501 4.256 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 408563202 AAURNLHNWSTRCQ-FMIVXFBMSA-N 397.471 4.440 0 40 GIAB CC(C)[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCCCO2 32741418 ZUNYVBNKSRHZKP-NRFANRHFSA-N 393.439 4.081 0 40 GIAB Cc1cccc(/C=C(/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)c1 32906815 PTJIGDIONQIKGJ-LFIBNONCSA-N 375.453 4.405 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Br)ccc2F)cc1 32986307 ZQHWENBPLUUEFT-NSHDSACASA-N 380.213 4.081 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1C 136689514 SIRNFNFTWMFNDT-RVHYNSKXSA-N 388.467 4.257 0 40 GIAB C[C@H](CNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 42646683 FFNKHHONVUKGBR-LLVKDONJSA-N 384.785 4.217 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1 225577946 QKXGCJYUZFDCRL-KRWDZBQOSA-N 384.501 4.452 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224682875 UNYGXQPJOGIDHK-JOCHJYFZSA-N 384.495 4.285 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)NCc1ccccc1CN1CCCCC1 224850943 JQBJPCLLLHDSFY-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB Cc1ccc(CNC(=O)c2snnc2-c2ccc(Br)cc2)cc1 225782360 RWIJXCURZYBEFY-UHFFFAOYSA-N 388.290 4.206 0 40 GIAB CCOc1cccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)c1 225821007 MGCJOUWCTWPZGL-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 222840983 VLSZSVXGLNQSBP-PMACEKPBSA-N 380.492 4.392 0 40 GIAB Cc1cc(OCC(=O)NC[C@@H](C)c2ccccc2)cc(C)c1Br 224243875 XDCQBZJVFCWZKB-OAHLLOKOSA-N 376.294 4.365 0 40 GIAB CN(c1cc(C(F)(F)F)cc(Cl)n1)S(=O)(=O)c1ccc(Cl)cc1 91695007 NPHRCAYBIQJIEG-UHFFFAOYSA-N 385.194 4.232 0 40 GIAB Cc1nc(C)c(-c2nn3c(-c4ccc(Br)s4)nnc3s2)s1 95477518 DLVXJAZBCBGJJG-UHFFFAOYSA-N 398.336 4.417 0 40 GIAB CC(C)C[C@H](NC(=O)Cn1ccc2c(Cl)cccc21)c1nnc2ccccn12 96117060 PAMOIQCHALWZTC-KRWDZBQOSA-N 395.894 4.241 0 40 GIAB COCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4Cl)OCC[C@@]31C2 257259185 KXFMAEFBJJTKOH-LBZIOLLISA-N 391.939 4.375 0 40 GIAB Cc1cc(C(=O)N[C@@H](c2ccccc2)c2ccco2)nn1-c1cccc(F)c1 540888684 KCCYIDHQCFEMEP-NRFANRHFSA-N 375.403 4.432 0 40 GIAB Cc1cc(C)cc(-n2nc(NC(=O)N3CCOc4cccc(F)c4C3)cc2C)c1 669960642 DDWFMDVJXNQPNU-UHFFFAOYSA-N 394.450 4.363 0 40 GIAB O=C(NCC1(c2ccc(Cl)cc2)CCCC1)N1CCC[C@H](c2cc[nH]n2)C1 604181556 LONXWBUMQAPKCU-INIZCTEOSA-N 386.927 4.464 0 40 GIAB Cc1cccc2c(CC(=O)N3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)c[nH]c12 616047937 CXLQUTNPYUURME-UHFFFAOYSA-N 399.498 4.210 0 40 GIAB Cc1c(C(=O)NC2CCN(c3ccc(C(C)(C)C)cc3)CC2)ccc2cncn12 1116528324 XDUPATXAZZGZED-UHFFFAOYSA-N 390.531 4.339 0 40 GIAB C[C@@H]1CCCc2ncc(C(=O)N[C@@H]3CCC[C@@H](c4nc5ccccc5[nH]4)C3)n21 650123616 PWMZNTOZZTYVHJ-BZUAXINKSA-N 377.492 4.113 0 40 GIAB O=C(c1nc(-c2cccs2)cs1)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2 390830539 LQMZSOZUMMUXCH-KBPBESRZSA-N 397.525 4.481 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NCc1nccnc1-c1cccnc1 575618611 DJCBZLRAPIIMHD-UHFFFAOYSA-N 387.270 4.094 0 40 GIAB Cc1nnc(C2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)s1 77099427 IHVYQZWTLYTWTN-UHFFFAOYSA-N 379.913 4.064 0 40 GIAB COc1cccc2sc(NC(=O)N(C[C@@H]3CCOC3)c3ccccc3)nc12 1615610147 DKZYLCGZFRXDTI-AWEZNQCLSA-N 383.473 4.380 0 40 GIAB Cc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C1CCCC1 5959691 IOVIAORPQKWXMF-YBFXNURJSA-N 391.471 4.172 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CNc1ccccc1Br 11621100 LAZPIZBPEPVVGQ-UHFFFAOYSA-N 383.673 4.470 0 40 GIAB CC(C)(C)C1CCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)C2CC2)CC1 12326665 AXUPRLXFRROECP-JOCHJYFZSA-N 384.564 4.167 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)sc2c1CCCC2 13710642 TVILXSDOWGRKEE-CQSZACIVSA-N 387.501 4.436 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)c1 14831695 UAOFYPUDZDNHTQ-UHFFFAOYSA-N 399.516 4.195 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CC(C)C)C1 19528875 ZZORSZGHRSUFNW-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c1C 6479081 CKAVVJIHYUDSHT-LICLKQGHSA-N 384.432 4.118 0 40 GIAB COc1cccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c1 35289087 UXMLGMAISQONSR-IHWFROFDSA-N 381.545 4.177 0 40 GIAB NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccncc2)C1 19374274 CFEWPZLQVUPDQR-VWLOTQADSA-N 385.511 4.059 0 40 GIAB COc1ccc2nc(C)c(C(=O)Nc3nc(-c4ccccn4)cs3)cc2c1 25802032 ILHLDSVFSVFVHJ-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccccc1F 4036340 JICUURALAJFCDA-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB CCOc1ccc(-c2ccc3nnc(SCC(=O)c4cccs4)n3n2)cc1 5167793 WHPOCCWLJNZAJC-UHFFFAOYSA-N 396.497 4.227 0 40 GIAB COc1cccc(C(=O)Nc2nc3c(OC)ccc(Cl)c3s2)c1OC 5256624 ZBBALGDCNCYSLY-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB CCCCN1C(SCc2cccc(OC)c2)=NS(=O)(=O)c2ccccc21 9530351 SCFWREPDPZSDIY-UHFFFAOYSA-N 390.530 4.293 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccco2)n1)Nc1ccc(Cl)cc1 11835286 CCFHSESBNYVMBB-UHFFFAOYSA-N 375.837 4.213 0 40 GIAB CCn1/c(=N\C(=O)c2ccccc2OC)sc2cc(Br)ccc21 12180855 JKUVJCFHLURTFL-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB Cn1cc([C@@H]2CCCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)cn1 1775966985 ZVGURROKIDUSJZ-GOSISDBHSA-N 386.455 4.248 0 40 GIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccccc1Br 30004506 RKDZUGWZHMDYBM-ZDUSSCGKSA-N 382.323 4.046 0 40 GIAB CCOC(=O)c1nc(CN2CCC(C(=O)c3ccc(C)cc3C)CC2)cs1 40154016 OHMXIDGONXVCOD-UHFFFAOYSA-N 386.517 4.032 0 40 GIAB Cc1oncc1C(=O)Nc1ccc(NC(=O)C2(c3ccccc3)CCC2)cc1 40155130 OMWVQHZWZACXRM-UHFFFAOYSA-N 375.428 4.296 0 40 GIAB Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c2nc3n(c2n1)CCCCC3 30801947 ULFCYBIBHMTWHI-KGLIPLIRSA-N 394.441 4.317 0 40 GIAB C[C@]1(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)CC1(Cl)Cl 31894694 SHFLRDUDFIPFDP-XJKSGUPXSA-N 393.717 4.316 0 40 GIAB CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 51353965 DORMAFXLBUEVLS-UHFFFAOYSA-N 395.484 4.344 0 40 GIAB N=c1c2c(ncn1CCCO)Oc1ccc3ccccc3c1[C@H]2c1ccccc1 101137678 HHUMRIVZTINECY-HXUWFJFHSA-N 383.451 4.184 0 40 GIAB CN(Cc1ccccc1NCC(=O)Nc1ccc2c(c1)OCO2)C1CCCCC1 21133910 NXHKAKCUCRKILH-UHFFFAOYSA-N 395.503 4.230 0 40 GIAB COc1cccc(CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1 32691314 SHQTYIUNSIMYCT-CQSZACIVSA-N 386.496 4.330 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccccc2Cl)cs1 21273163 MHXSJZSYQCNVLD-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 876278 ZQNPDXFLLAACBF-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)c1 944463 ORCPEPPSTLZIDV-UHFFFAOYSA-N 385.466 4.425 0 40 GIAB COc1ccc(-c2csc(-n3nc(-c4ccc(F)cc4)cc3NC=O)n2)cc1 1405132 DYWALKLQLURYBX-UHFFFAOYSA-N 394.431 4.379 0 40 GIAB Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1CCc1ccccc1 1465281 LAPVWSMJSVJVHJ-UHFFFAOYSA-N 390.512 4.365 0 40 GIAB Cc1ccc(CSc2nnc(-c3cccc(Br)c3)n2N)c(C)c1 1825426 AGZFPYKSBAFESK-UHFFFAOYSA-N 389.322 4.331 0 40 GIAB Cc1ccn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2730813 RVLRIGCUPRTBDZ-CYBMUJFWSA-N 399.911 4.294 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1 2755313 LONLVRSCZJHAMY-ZHACJKMWSA-N 388.870 4.240 0 40 GIAB C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@]12CC[C@@]1(COC(=O)C1)O2 2944542 MFCIMOFKLLMGJA-MHCKWQCASA-N 392.536 4.225 0 40 GIAB FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1 3236053 YPZOJRDIUZHPRT-UHFFFAOYSA-N 376.432 4.320 0 40 GIAB CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1OCC 3297401 GMFNNGDZNOXGHL-CYBMUJFWSA-N 391.851 4.321 0 40 GIAB CCN(C(=O)COC(=O)c1cccc(N(C)C)c1)c1cccc2ccccc12 3310461 AFRDRJZNGOLFCP-UHFFFAOYSA-N 376.456 4.116 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)N(C)Cc3cccc(Cl)c3Cl)CC2=O)cc1 3406950 FEKZKCQDOYNGAE-OAHLLOKOSA-N 391.298 4.313 0 40 GIAB COc1cc(CCC(=O)Nc2ccc3nc(C)sc3c2)cc(OC)c1OC 3436342 DBYNXLRSOYXTOX-UHFFFAOYSA-N 386.473 4.202 0 40 GIAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1cccc(Cl)c1Cl 3599276 MXDSBBAHCBGGRA-UHFFFAOYSA-N 392.271 4.248 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4ccccn4)c(C)c32)c1C 4000488 OEKDDPIVPKQOTD-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccc(Cl)c1 4033147 FDSFOSXEOJLFQG-UHFFFAOYSA-N 378.819 4.311 0 40 GIAB C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)cc2)N3)C1 4571285 BPXLAZPFJMWGIC-BJOHPYRUSA-N 377.307 4.490 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 4585496 BCKSAVDHDYHWAH-UHFFFAOYSA-N 399.450 4.345 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)ccc21 4649517 VRMKDCATTDCWQO-LLVKDONJSA-N 393.270 4.308 0 40 GIAB COc1ccc(NC(=O)COc2ccc(C(=S)N3CCC(C)CC3)cc2)cc1 4680905 JOAPVQPXIQLRQT-UHFFFAOYSA-N 398.528 4.120 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)C(C)C)c2ncnn21 4816894 QVURJCCWWFNMPC-RTBURBONSA-N 376.460 4.010 0 40 GIAB COc1ccccc1CNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl 4924201 LUBAPLBZLPUZTA-UHFFFAOYSA-N 399.922 4.443 0 40 GIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(OC)c1OC 5169410 RRNRLGYAGIMUAL-UHFFFAOYSA-N 397.452 4.471 0 40 GIAB C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@@H]1CC(=O)[C@@H]2[C@H](C)OC(C)=O 5459001 CFUPNMDNSQIWBB-WFMYMCNHSA-N 390.520 4.260 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 5677247 DWPGNNAAEDLJIB-QLFDAEIZSA-N 398.366 4.332 0 40 GIAB COc1ccc2c(COC(=O)C3(c4ccc(F)cc4)CCCC3)cc(=O)oc2c1 6062865 HFEBEFSNCYNKHP-UHFFFAOYSA-N 396.414 4.496 0 40 GIAB Cc1nc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cs1 6531537 MYTJMQJODLYBTC-UHFFFAOYSA-N 379.514 4.446 0 40 GIAB CCC(CC)c1nnc(NC(=O)COc2ccc(Br)cc2)s1 6543291 BNZFHJIKDJNZMA-UHFFFAOYSA-N 384.299 4.222 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(F)cc3F)cc2)cc1 6628073 NKZIIPWHXMIXDF-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1 6709360 PWFONHNUXKGMOZ-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCc1cccs1 7538356 DYGSHVKEGDZCPM-ZDUSSCGKSA-N 384.530 4.003 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1 7923902 UJOBPTDQRATVOO-UHFFFAOYSA-N 386.451 4.498 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 7928371 CNDGCSAZZXLKLG-CYBMUJFWSA-N 391.254 4.188 0 40 GIAB COc1cc(OC)cc(C(=O)NCCSCc2c(F)cccc2Cl)c1 8108148 XEXUNCWDNYRICA-UHFFFAOYSA-N 383.872 4.160 0 40 GIAB O=C(Nc1ccnn1Cc1cccs1)c1ccc(COc2ccccc2)o1 8404324 FIYUTRIHRJLXJA-UHFFFAOYSA-N 379.441 4.417 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21 9191336 MHTXLLSEEWVSSW-MRXNPFEDSA-N 384.435 4.443 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1 9226178 DRSAZMAWLUHPPX-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CCN(CC)C(=O)C(=O)c1c(-c2ccc(OC)c(Cl)c2)cc2ccccn12 10119239 JAPBIBPVVOXWRY-UHFFFAOYSA-N 384.863 4.319 0 40 GIAB C[C@@H](CNC(=O)c1cc(-c2ccccc2)[nH]n1)c1nc2ccccc2n1C(F)F 10640588 MBMMVLCJVHQWOO-ZDUSSCGKSA-N 395.413 4.355 0 40 GIAB CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)c1cccc(C(F)(F)F)c1 11811295 VUUAMHITFWJWHQ-UHFFFAOYSA-N 379.334 4.012 0 40 GIAB CCC(=O)N1CCCc2cc([C@H](O)CN3CC=C(c4ccccc4)CC3)ccc21 12291597 OOEKHCDGDSZTSQ-XMMPIXPASA-N 390.527 4.199 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2)cc1 12361371 ZWLXRIDKLZKBAL-HXUWFJFHSA-N 386.904 4.244 0 40 GIAB CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2F)n1CC 12422711 ZSWWRILSSWLPTD-UHFFFAOYSA-N 375.473 4.012 0 40 GIAB COc1ccc(OC)c(NC(=O)CNc2ccccc2N2CCCCCC2)c1 12521842 RKBZCRVLBLVDBA-UHFFFAOYSA-N 383.492 4.135 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3ccccc3C(F)(F)F)no2)cc1 12637936 HKFSONIUDGFLMP-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB CCCOc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 12847737 MEGVWSLCJQLBNS-UHFFFAOYSA-N 395.484 4.365 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccccc4Cl)CC3=O)c2c1 12866484 RYQJWQMNPQIOHJ-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)c1 12903404 WNVGDNZFTQFWHS-UHFFFAOYSA-N 378.472 4.306 0 40 GIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccco1 13126987 ZFHOAABWSJRMCN-OAQYLSRUSA-N 389.386 4.260 0 40 GIAB Cc1ccccc1[C@H]1C[C@H](c2ccc(Br)cc2)Nc2nc(N)nn21 13132113 VUCDJDCQYKWNHE-HZPDHXFCSA-N 384.281 4.078 0 40 GIAB O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc2ccccc2c1 14241121 MSYHRHVUGNYKEP-UHFFFAOYSA-N 375.833 4.065 0 40 GIAB CCOc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4C)cs2)cc1OC 14245151 BAUYFXBRZTVOFU-UHFFFAOYSA-N 380.469 4.403 0 40 GIAB COC(=O)c1c(CSc2nnnn2C2CCCCC2)nc2ccccc2c1C 16295520 HWLHNPLOIHRPSC-UHFFFAOYSA-N 397.504 4.114 0 40 GIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)OCCO2 16429681 FOURPHQCBAAIJZ-UHFFFAOYSA-N 399.834 4.123 0 40 GIAB O=C(C1CC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373271 HPOGZVNJXSMKFQ-SFHVURJKSA-N 385.471 4.008 0 40 GIAB O=C1[C@H](C2CCN(Cc3cccnc3)CC2)CCCCN1Cc1ccccc1 19703731 UOLNSNZEVZMPIZ-QHCPKHFHSA-N 377.532 4.123 0 40 GIAB COc1ccc(CCNC(=O)CCc2sc(C)nc2-c2cccs2)cc1 19819647 VVZQAPODJCCCQJ-UHFFFAOYSA-N 386.542 4.480 0 40 GIAB COc1ccc(NC(=O)CSCc2ccccc2Br)cc1OC 20238199 DWTJMKJCMKDRLB-UHFFFAOYSA-N 396.306 4.338 0 40 GIAB O=C(c1ccc2nc(C(F)(F)F)sc2c1)N1CCN(c2ccccc2)CC1 20427160 AMQCLXJNYYMGGA-UHFFFAOYSA-N 391.418 4.278 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 20459546 ANNXCWSEYGQAMD-QGZVFWFLSA-N 389.908 4.040 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3cc(F)ccc3OC)cc2s1 22255254 CADDSXKWUVMFQX-UHFFFAOYSA-N 380.466 4.197 0 40 GIAB CC(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 22980004 KOEIVWPHDIAWNS-UHFFFAOYSA-N 390.468 4.460 0 40 GIAB COc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccccc3)s2)cc1O 23200038 YORPQVBBBZFPOI-LCYFTJDESA-N 387.848 4.242 0 40 GIAB COc1cc(NC(=O)c2ccc(CN3CCCCC3)o2)c(OC)cc1Cl 27979719 HIXUXLCGWPWHAM-UHFFFAOYSA-N 378.856 4.188 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3cccc(C(F)(F)F)c3)cn2)c1 28220805 MGOHJMLGIHQSAW-UHFFFAOYSA-N 375.350 4.211 0 40 GIAB O=C(Cn1ccc2ccc(F)cc21)NCCC1CCN(Cc2ccccc2)CC1 32073438 JFYHMQDHYGHLRE-UHFFFAOYSA-N 393.506 4.199 0 40 GIAB COc1ccccc1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 32691318 ARMSKVFOKHXKPR-CQSZACIVSA-N 386.496 4.330 0 40 GIAB Cn1cccc1[C@H]1CCCCCN1C(=O)COc1ccc(Br)cc1 32841739 BTRGWMFAEYMPBX-GOSISDBHSA-N 391.309 4.310 0 40 GIAB Cc1c(-c2nn(-c3cccc(F)c3)c(-c3cnn(C)c3C)c2Cl)cnn1C 36611531 PCUZYUVRXLRRBK-UHFFFAOYSA-N 384.846 4.083 0 40 GIAB O=C(c1c[nH]c2ccccc12)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 36687505 ULBVPACENFUSSP-UHFFFAOYSA-N 396.903 4.393 0 40 GIAB C[C@@H]1Cc2ccccc2N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 37218988 YLKJHFYTPYCILR-BEFAXECRSA-N 391.496 4.470 0 40 GIAB COc1ccc(C)cc1[C@@H](C)NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C 40131546 NHDQSWJWPGCWCF-OAHLLOKOSA-N 395.478 4.365 0 40 GIAB Cc1nc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cs1 40161900 IFNQOIIRQZCAOW-UHFFFAOYSA-N 389.546 4.269 0 40 GIAB Clc1ccc(Br)cc1-c1nc2cc(-n3cnnc3)ccc2o1 45920397 IAWYKWSMXAUMHV-UHFFFAOYSA-N 375.613 4.491 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccncc3)CC2)oc2c(Cl)cccc12 57166619 OXTKVEBYJZKZEH-UHFFFAOYSA-N 383.879 4.184 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1Cl 58363698 VJXLCYDGBHYMBB-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB COc1ccc(CNc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc1 67288211 AQVLAAUFVMZTCN-UHFFFAOYSA-N 379.435 4.231 0 40 GIAB Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c(F)c1 67299304 LNAYKTFJFOECAT-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB Cc1nnc(NC(=O)CCn2ccc3ccc(OCc4ccccc4)cc32)s1 71288272 VQSYHMZRQIUSFX-UHFFFAOYSA-N 392.484 4.409 0 40 GIAB Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)C4CCCCC4)C3)n2)nc1 72377671 BMYNEWXXOVXBKE-SFHVURJKSA-N 379.508 4.210 0 40 GIAB O=C(NCCc1nc2cc(F)ccc2s1)Nc1nc(-c2cccnc2)cs1 84425230 UGHVOZQPVJCREB-UHFFFAOYSA-N 399.476 4.318 0 40 GIAB Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C[C@H]1CCCO1 89575735 AEBFWAGRVBJKGY-MRXNPFEDSA-N 387.501 4.030 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95912293 DGABKXLVXPYZII-KJDMZEPHSA-N 392.580 4.478 0 40 GIAB in-vitro CC(C)(C)c1noc(CCC(=O)OCc2nc3cc(C(F)(F)F)ccc3o2)n1 95970845 GXDNGGCWUHTBQX-UHFFFAOYSA-N 397.353 4.203 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2C1 96096294 XBZMAGDGAYONBT-UHFFFAOYSA-N 393.365 4.474 0 40 GIAB F[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1OCc1nc2ccccc2[nH]1 96112175 OJPBNURMHYOEIF-QAPCUYQASA-N 393.384 4.321 0 40 GIAB biogenic,in-vitro COc1ccc(-c2n[nH]cc2C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)cc1 96231934 BZQNMZARUGVAOR-HXUWFJFHSA-N 386.455 4.374 0 40 GIAB CC(=O)N(c1nc(/C=C2/SC(=S)N=C2O)cs1)c1ccccc1F 96662803 VTHUBWGHJNBWLD-WUXMJOGZSA-N 379.463 4.296 0 40 GIAB O=C(CCc1ccccc1)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211753 KELKERNYBVSTBS-UHFFFAOYSA-N 394.906 4.012 0 40 GIAB C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@@H]1C 105426569 BQAWIDAQBDWCGH-IKUROLBKSA-N 388.504 4.100 0 40 GIAB biogenic,in-vitro Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 151457932 JTNRFBHTCQAANC-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223267100 PEBJLRRUMAYLFO-IBGZPJMESA-N 398.522 4.400 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223582926 RYEJOTDKHLSTNH-LJQANCHMSA-N 398.572 4.172 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(N3C[C@H](C)C[C@@H](C)C3)nc2)cc1 223926925 KEIAPTMPMPXHAE-HZPDHXFCSA-N 384.549 4.059 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c1 224307353 UATGNWYSKVKVDX-LJQANCHMSA-N 398.522 4.175 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=O)c1cc(Br)ccc1Cl 225073029 BGUAZFRSRXDFJE-CQSZACIVSA-N 387.749 4.487 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(OC)c3ncccc23)cc1 225269315 QNTNXRIQYUWDMR-CQSZACIVSA-N 397.500 4.006 0 40 GIAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225454043 IRZRSUMSMPEWQS-IBGZPJMESA-N 398.572 4.170 0 40 GIAB COc1ccc(NC(=S)NCCOc2ccccc2Cl)c2cccnc12 225781070 YWYGZENNWXESFK-UHFFFAOYSA-N 387.892 4.262 0 40 GIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cccc(F)c1 225818731 PHTWIGQNWXCLCG-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NC[C@](O)(c1ccsc1)c1cccs1 253405144 RVTUZHMIWFEWHZ-SFHVURJKSA-N 395.908 4.197 0 40 GIAB CCCCC(=O)N1CCC(Cc2cc(Nc3cc(C)n[nH]3)nc(C3CC3)n2)CC1 257269231 MPDAJISKJCBURY-UHFFFAOYSA-N 396.539 4.100 0 40 GIAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3cccs3)o2)CC1 257283266 OXODCIXVGUVTPY-QAQDUYKDSA-N 381.501 4.431 0 40 GIAB Cc1ccccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 408561310 HPCWPJHWNSCAPB-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(I)cc2F)c(C)c1 408620565 HITUZAWQHAHSKD-UHFFFAOYSA-N 399.203 4.065 0 40 GIAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)n2c(C)ccc2C)cc1 408685116 ORSBBXBETPFKFL-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB CCc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 409204381 GGKXBOITUUSJHC-WOJBJXKFSA-N 377.440 4.148 0 40 GIAB C[C@@]1(O)CCN(CC2CCCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 514289694 BIHQFZKXWIDZRC-QNWVGRARSA-N 398.572 4.235 0 40 GIAB biogenic,in-vitro Cc1ccc(Oc2ccc(OCC(=O)NCCc3ccncc3C)cc2)cc1 535863262 UTLLMWDFTXIPEE-UHFFFAOYSA-N 376.456 4.228 0 40 GIAB CC(C)NC(=O)Nc1cccc(-c2nc(-c3ccccc3-n3cccn3)no2)c1 545664093 XINRXZUDZOJKCL-UHFFFAOYSA-N 388.431 4.119 0 40 GIAB CC1(C)CN(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)[C@H]1c1cccnc1 572259382 MPFFYBGEAQFJIH-INIZCTEOSA-N 378.398 4.174 0 40 GIAB O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1 575614850 KQLMEKNKMVMEHX-UHFFFAOYSA-N 383.879 4.425 0 40 GIAB Cc1cccc(CN2CCC(Cc3cccc(-c4cccnc4)c3)(C(N)=O)CC2)c1 585166483 FMIXKLAZNDFSJT-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615157373 MSCKURGONHCTEP-QHCPKHFHSA-N 399.510 4.413 0 40 GIAB O=C(Nc1ccccc1C(=O)NCCCn1ccc2ccccc21)c1ccco1 8189373 IBZNQXSUXHIIRK-UHFFFAOYSA-N 387.439 4.307 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1c(Cl)cccc1Cl 2622026 QREQVGLPEPZADI-IBGZPJMESA-N 375.255 4.277 0 40 GIAB CCOC(=O)[C@@H](CC)Sc1nnc(COc2ccc(Cl)c(C)c2)n1CC 916105 SSYURZWPMKDDES-OAHLLOKOSA-N 397.928 4.273 0 40 GIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCc1ccc(Cl)cc1Cl)(C3)C2 18176537 DSFBXRXJCNWBGF-LWYUSKRHSA-N 395.330 4.085 0 40 GIAB Cc1ccc2nc3sc(C(=O)Nc4ccc5c(c4)OCCO5)c(N)c3cc2c1 1342757 BHHZXDJROQZGEH-UHFFFAOYSA-N 391.452 4.364 0 40 GIAB CCC[C@@H](CNC(=O)CSCCC(=O)OC)c1ccc(Cl)cc1Cl 32910033 ICXCDDQKVZFQTH-LBPRGKRZSA-N 392.348 4.290 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Br)s2)c(Cl)c1 8757631 YPFWPKSNPZINRN-UHFFFAOYSA-N 388.670 4.268 0 40 GIAB COc1cccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c1OC 12296372 JWBYAOQDZLEFDK-KRWDZBQOSA-N 394.423 4.442 0 40 GIAB biogenic C[C@H](NC(=O)N(C)Cc1csc2ccccc12)c1ccc2c(c1)NC(=O)CO2 46975547 ZWIQEMMJRNMOSW-ZDUSSCGKSA-N 395.484 4.135 0 40 GIAB C[C@H](C(=O)N1CCc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 8261372 KEEXJOUTWAAFLF-AEFFLSMTSA-N 391.540 4.454 0 40 GIAB Cc1c([C@H](C)NC(=O)CCNC(=O)N(C)Cc2ccccc2)oc2ccccc12 104045443 CSOGTBWKTBEXAX-KRWDZBQOSA-N 393.487 4.150 0 40 GIAB CC1CCN(C(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)CC1 825038 SPGQINBGWLZSLN-HKWRFOASSA-N 382.891 4.369 0 40 GIAB O=C(NC(=S)Nc1cccnc1Cl)c1cccc(OCc2ccccc2)c1 57315573 ZSMWFELZFVWIKH-UHFFFAOYSA-N 397.887 4.441 0 40 GIAB O=C1CN2C(SCc3ccc(C(F)(F)F)cc3)=Nc3ccccc3C2=N1 1389947 ASAMOLNTVQBGDC-UHFFFAOYSA-N 375.375 4.229 0 40 GIAB CCOC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)cc1Cl 1440082 FLBFXIOCGXPPAD-HNNXBMFYSA-N 380.231 4.221 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Cc1coc2c(C)c(C)ccc12)N(C)C 12600486 GKUSXDGGHDOYFC-FQEVSTJZSA-N 380.488 4.020 0 40 GIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1ncccc1OC(F)F 57696522 FQXOMWHSAXXYMG-UHFFFAOYSA-N 393.371 4.151 0 40 GIAB CC[C@H]1c2ccsc2CCN1Cc1nc2ccc(Cl)cc2n1CCO 12627548 SMGDDFRCXXIYCI-INIZCTEOSA-N 375.925 4.253 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48263854 HXLVJBJVHHZPAD-SFHVURJKSA-N 392.503 4.297 0 40 GIAB O=C(NC1CCN(Cc2ccccc2F)CC1)C1(c2cccc(Cl)c2)CC1 58055429 CWGJORFGPUKQQV-UHFFFAOYSA-N 386.898 4.292 0 40 GIAB O=C1C[C@H](C(=O)Nc2ccccc2N2CCc3ccccc32)c2ccccc2N1 36397913 RZKAAMORDMERKH-SFHVURJKSA-N 383.451 4.445 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cccc(Cl)c1 408624841 CMJHQDSWMCOHHL-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB CN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cccc(F)c1 12818399 ZGMJFKBVAFMGOY-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1 3425444 QDWOAUOCFAVLMN-UHFFFAOYSA-N 396.878 4.412 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C)c1 3482581 RWLFGIFZRCKPHZ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)cc1 12919019 AMGUREVLEMPEQD-HXUWFJFHSA-N 395.890 4.123 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1 12977753 KCTCYBSVULPUOQ-UHFFFAOYSA-N 386.536 4.122 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4ccccc4c3)n2)C[C@H](C)O1 12994090 ASGJRANGHBBHDC-GJZGRUSLSA-N 381.501 4.158 0 40 GIAB O=C(CCCc1cccs1)Nn1cnc2scc(-c3ccccc3)c2c1=O 17171820 AIADSHAYQUSUDV-UHFFFAOYSA-N 395.509 4.280 0 40 GIAB Cn1nc(C(F)(F)F)c2cc(-c3nnc(S)n3-c3ccccc3)sc21 4051973 VTLRZVZVKSGHKR-UHFFFAOYSA-N 381.408 4.190 0 40 GIAB Cc1cc(SCC(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccccc12 4297417 AEGKZEHVNVHNKT-INIZCTEOSA-N 394.496 4.230 0 40 GIAB Cc1ccc(CNC(=O)[C@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 8533041 GWLXNRXPWBGACN-KRWDZBQOSA-N 393.556 4.489 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Cl)c(Cl)c1)cn2C 22237213 ZFUJOOYIGUJBJG-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CNC(=O)c1cc(F)c(F)cc1Cl 65565164 FTHGIYRQCQRERG-UHFFFAOYSA-N 393.773 4.471 0 40 GIAB CSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)o1 4519855 IXHOSLGXWSJSKW-UHFFFAOYSA-N 387.486 4.101 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C(=O)OC(C)C)cc1 14244548 SFXQKAVCUBAEEK-OAQYLSRUSA-N 392.455 4.155 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCSc1ccccc1 6601550 FMYZWBFNQACZEN-UHFFFAOYSA-N 396.434 4.073 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2c(=O)[nH]1 5903837 KZIWZQYAZHFKTA-JTQLQIEISA-N 384.848 4.480 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1ccccc1Cl 7929642 BTSWBIWEVHZRSG-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB CCOc1ccccc1CNC(=O)c1sc(NCCc2ccccc2)nc1C 71326476 PAXIPSVKFWQTHA-UHFFFAOYSA-N 395.528 4.435 0 40 GIAB CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 16554034 QYIWQGDTALRQTR-AWEZNQCLSA-N 395.484 4.344 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cc2ccccc2oc1=O 96220856 JKUCTQVQJDOZIS-IBGZPJMESA-N 388.423 4.090 0 40 GIAB biogenic Cc1oc2cc(OCC(=O)Nc3cccnc3)ccc2c(=O)c1-c1ccccc1 9423205 WESRUMLBFHOVIW-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB biogenic C[C@H]1CN([C@@H](C)CNC(=O)Nc2ccccc2SC2CCCC2)C[C@@H](C)O1 71850110 BQLLHBUCJAXUPG-YESZJQIVSA-N 391.581 4.341 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)CC(C)(C)CC(=O)NCCc2ccc(Cl)cc2)C1 9601159 ZHAWQCCYFGUJMO-CALCHBBNSA-N 392.971 4.310 0 40 GIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSC2CCCCC2)c2ccccc2N1 84582968 NSUQHBZDAJGPGI-OAHLLOKOSA-N 386.439 4.359 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NC1CCSCC1 84014212 TVNVUGBKZYGHED-UHFFFAOYSA-N 384.332 4.172 0 40 GIAB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(c2nc(C)nc3sc4c(c23)CCC4)C1 84744516 VTCDOZYUWYISSU-UKRRQHHQSA-N 386.565 4.010 0 40 GIAB Cc1ccccc1[C@@H](O)CN[C@@H](C)c1ccc(CNC(=O)OC(C)(C)C)nc1C 95451006 KPCYZVOGXOQZAQ-KKSFZXQISA-N 399.535 4.107 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)N[C@H](C)c1cccc(Br)c1 95948618 OBEGAEUUDGTEFT-IPQOISQHSA-N 380.307 4.068 0 40 GIAB CCc1cccc(NC(=O)N(C)[C@@H](CO)c2cccc(Br)c2)c1 95980509 DLPMPKHYMXXGIR-KRWDZBQOSA-N 377.282 4.209 0 40 GIAB NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)sc2c1CCC2 20807934 VJBAMGMEKYTLQF-ZRDIBKRKSA-N 378.453 4.248 0 40 GIAB Nc1c(Br)cc(NC(=O)c2ccco2)c(Cl)c1Br 20134722 JFGYZGQYDCPDJW-UHFFFAOYSA-N 394.450 4.293 0 40 GIAB O=C(Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1)c1ccc2ccccc2c1O 4719109 ZBNHTDJBFVUUHC-UHFFFAOYSA-N 394.814 4.105 0 40 GIAB Cc1cc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)n(C(C)C)n1 38933846 IJNDHSXVPWIFTD-UHFFFAOYSA-N 379.342 4.094 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)CCc2nc(-c3ccsc3)no2)c1 32906473 LNPGZICSWDQXQL-UHFFFAOYSA-N 398.488 4.354 0 40 GIAB O=C(O)c1cc(C(=O)O)c2nc(-c3ccc(Br)cc3)sc2c1 73635658 PCUGYXGCMATMEC-UHFFFAOYSA-N 378.203 4.122 0 40 GIAB Cc1c(NC(=O)c2sccc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 32973854 NHXFBBGJUJPXPN-UHFFFAOYSA-N 389.480 4.465 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)cc1 32340888 IGBKECKNXQLNJJ-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB N[C@H]1C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1Cl 72227328 ZHVYVMWKQMDEFG-ZIAGYGMSSA-N 386.076 4.171 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCC(C)C 44946012 XKXQUEFGCIVTAT-OAQYLSRUSA-N 382.504 4.485 0 40 GIAB COc1c(Br)cc(Cl)cc1NC(=O)CSC(F)(F)F 40091025 RTJQXTZVYGGBOP-UHFFFAOYSA-N 378.597 4.303 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1C 223178425 MNPOTVILYAOILI-NRFANRHFSA-N 380.532 4.260 0 40 GIAB Cc1ccccc1-n1nc(C(=O)Nc2ccccc2Cn2cccn2)c2c1CCC2 48355970 RHUGZAJSNUQURA-UHFFFAOYSA-N 397.482 4.167 0 40 GIAB COCc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 225189196 CIUROIIKGQYDOO-STZFKDTASA-N 390.439 4.144 0 40 GIAB CCc1ccc(OCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 224481479 GPUFOYURPBIYNU-UHFFFAOYSA-N 397.496 4.399 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(-c3nc4ccccc4s3)cc2C)C1 45886965 GARFYKSKUAHFGA-OAHLLOKOSA-N 380.469 4.188 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2=CCCCC2)cc1 225102674 AYYDZSXHEPJOKN-ZHZULCJRSA-N 380.513 4.444 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3=CCCCC3)cc2)cc1 223929834 DCNRSPFDRFJKTJ-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Oc2cccc3ccccc23)cc1OC 44880335 BCORJLJEJCOHFX-MRXNPFEDSA-N 379.456 4.283 0 40 GIAB Cc1ccccc1C(=O)N1CCN(c2ccc(-n3cccc3)cc2Cl)CC1 226245471 HYQVEQNQMHPDBW-UHFFFAOYSA-N 379.891 4.402 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222735880 VBUCYKHIJXVZLR-KDOFPFPSSA-N 389.879 4.454 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223626529 PRIBRCVKOUTWGW-LJQANCHMSA-N 396.531 4.051 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)NCc1ccc(CN2CCCCC2)cc1 224536400 VWROCIFFBTVCDI-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB C[C@H]1CC2(CCC2)CN1C(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 579790976 KSUTYMBQSZZGCK-KRWDZBQOSA-N 398.528 4.457 0 40 GIAB Cc1cc(N2CCC[C@H](NC(=O)Nc3cccc(C(F)F)c3Cl)C2)n(C)n1 580033438 OXIAAMSWHLPTEX-LBPRGKRZSA-N 397.857 4.110 0 40 GIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 96589852 VCSWXMQWOIHKHH-HIFRSBDPSA-N 376.378 4.254 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 95346075 QAVZKQOYKJVIKK-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)ncn1 257242490 ICTNMLBAVFNKJU-SFHVURJKSA-N 399.498 4.361 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)[C@H]1CC=CCC1 257294328 QTQJGVISNMRANV-IHPCNDPISA-N 376.504 4.285 0 40 GIAB O=C(NC1CCC(NC(=O)OC[C@@H]2CC=CCC2)CC1)OC[C@@H]1CC=CCC1 255187053 BAKATBMUFWLOAO-UVHRUJRTSA-N 390.524 4.463 0 40 GIAB C[C@](O)(C(=O)Nc1cccc(Cc2nc3ccccc3[nH]2)c1)c1ccc(F)cc1 1638629801 FCMOQYRZKGXGGP-HSZRJFAPSA-N 389.430 4.139 0 40 GIAB COc1ccc(-c2ccc([C@@H]3OC(C)(C)[C@@H]4C[C@H](O)[C@@](C)(O)[C@@H]3C4)cc2)cc1 585261205 IHOGMZKBXUXRRV-SODJYPQISA-N 382.500 4.350 0 40 GIAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(F)cc2)CC1 12554728 GEILWZVMUJWFCA-UHFFFAOYSA-N 385.439 4.051 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2cc(OC)ccc2OC)cc1OC 12783958 RFFZUJBXMWTJTF-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB COC(=O)c1ccc(OC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)cc1 13141554 HPHGUIHSHCPHID-UHFFFAOYSA-N 378.808 4.142 0 40 GIAB CCOc1ccc(NC(=O)COc2c(C)cc(C)cc2Br)c(N)c1 226359468 KPUPJGTUHURPBL-UHFFFAOYSA-N 393.281 4.064 0 40 GIAB CCN1CCCCCCN(C(C)=O)[C@@H](CC(C)C)COc2ccccc2C1=O 643582909 OXBZGEPQOKKTEU-FQEVSTJZSA-N 388.552 4.365 0 40 GIAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)C1=O 16205279 KJFVSORWNSVLGS-MRXNPFEDSA-N 398.462 4.401 0 40 GIAB CSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccc(F)cc1 4059338 APPPEWQZUVTFOX-UHFFFAOYSA-N 398.507 4.356 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1C 5223220 FTIOPCUFERXGEG-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cccc(O)c3)=NN12 10214138 MOVIVHCQBGNMER-NRFANRHFSA-N 377.488 4.138 0 40 GIAB O=C(Cc1cccc2ccccc12)NC[C@@H]1CCCN1c1nc2ccccc2o1 206775145 BVMXUQYTTMHIDH-IBGZPJMESA-N 385.467 4.309 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 1326730 ZAHVVXPPIJJBOB-UHFFFAOYSA-N 382.485 4.333 0 40 GIAB Cc1c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cccc1C(=O)O 6571304 RVLJAGFQKJOMGB-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1 20734177 YEHAFYYFTZYMHC-OAHLLOKOSA-N 386.860 4.328 0 40 GIAB O=C(N1CCO[C@H](c2cccc(O)c2)C1)C1(c2ccc(F)cc2F)CCCC1 152448690 RWPUDTURLHIMEU-FQEVSTJZSA-N 387.426 4.082 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)Cc1nc(-c2ccc(Cl)cc2)no1 40012080 CUSOUJNJXCAXNM-UHFFFAOYSA-N 385.851 4.183 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)NCc2ccc3c(c2)OCO3)cc1 30994330 ADHLTFNJJPSGGS-IBGZPJMESA-N 382.460 4.251 0 40 GIAB O=c1c2cc(-c3ccccc3)sc2ncn1C[C@@H](O)c1cc(F)ccc1F 51265267 WRLNHCHUNIDUKD-QGZVFWFLSA-N 384.407 4.137 0 40 GIAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccccc1F 32103581 CTOCSEHOAQWGTH-MRXNPFEDSA-N 382.370 4.308 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21CC(O)=Nc2c1cnn2-c1ccccc1Cl 20745835 PFRNIRMYNHEINT-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB COc1ccc(C)cc1-n1ccc(C(=O)Nc2cccc(OC(F)F)c2C)n1 60365293 VCEJURFUOQIWJX-UHFFFAOYSA-N 387.386 4.351 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1 629304 JXDSCLBAJBELEW-UHFFFAOYSA-N 399.497 4.262 0 40 GIAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc[nH]2)cs1 32747598 ZFBZSCPGYXIAEU-KRWDZBQOSA-N 398.488 4.028 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1 888386 MFWGFNKICXQTCD-UHFFFAOYSA-N 395.532 4.083 0 40 GIAB COc1cc2ccc3c(c2cc1OC)N(C)[C@@H](OC)c1cc2c(cc1-3)OCO2 1697601 ZEZWWHMLCLUVDS-QFIPXVFZSA-N 379.412 4.348 0 40 GIAB COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)ccc1OC(F)F 2661164 CFEWUEWEBJAOJB-UHFFFAOYSA-N 399.777 4.054 0 40 GIAB CCn1cc(CN(C)C(=O)c2ccccc2COc2ccc(F)cc2F)cn1 2788075 YBKRJGVGWVVTKP-UHFFFAOYSA-N 385.414 4.032 0 40 GIAB CCn1nccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 32982005 HWYCEEDEFXPNHW-UHFFFAOYSA-N 395.513 4.306 0 40 GIAB Cc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 6302913 CNOFWERMTUAIPU-IBGZPJMESA-N 384.476 4.044 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1ccccc1N1CCOCC1 61160738 MGBKPTLNNZWKPJ-UHFFFAOYSA-N 393.418 4.102 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)c1 7318868 WRLDYEZOWWRKJG-UHFFFAOYSA-N 385.423 4.368 0 40 GIAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCC(Cc2ccccc2)CC1 7385839 LTKQAXHNDMGVTQ-AWEZNQCLSA-N 376.422 4.386 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1ccc2ccccc2n1 7718812 HVFJZNZFKVQUDM-VAWYXSNFSA-N 388.427 4.330 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(C)s1 684546 ZJABNEKLXLUSIJ-GOSISDBHSA-N 398.513 4.465 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1 869891 SJARQRSETMGYMJ-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CCN1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 22933172 YROBLCGYSOGHTF-UHFFFAOYSA-N 389.952 4.067 0 40 GIAB O=C(CN1CCCc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 12516685 NYTJPRQAYSNAIJ-SFHVURJKSA-N 391.540 4.455 0 40 GIAB O=C(c1ccc(F)cc1F)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 8515896 UAXMFYQBTZBGRU-UHFFFAOYSA-N 389.789 4.473 0 40 GIAB CCN1CCN(c2ccc(NC(=O)C3(c4cccc(Cl)c4)CC3)cc2C)CC1 12528155 PQQCNCJWKUQHNZ-UHFFFAOYSA-N 397.950 4.461 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccccc1 20151476 XJIMKGIXBHNEJA-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ncc(Cl)cc1Cl 3264623 FUKUFPUDNPOIHH-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(-c2ccccc2)nc1C 106925862 JJOMMCFBLRFWTL-QMMLZNLJSA-N 378.472 4.003 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2=O)c1 27319084 OQIREXJXFHHVJA-OXQOHEQNSA-N 388.467 4.079 0 40 GIAB COc1ccc(CN2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1OC 58088668 IAQFGSRUWNQTAN-UHFFFAOYSA-N 395.455 4.088 0 40 GIAB biogenic CCCOC(=O)c1ccc(N2COc3ccc4c(C)c(C)c(=O)oc4c3C2)cc1 2115908 PMSFSIAZBYBRMK-UHFFFAOYSA-N 393.439 4.333 0 40 GIAB biogenic COc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 20459079 YURYRBPOAWEKGR-MRXNPFEDSA-N 396.487 4.164 0 40 GIAB CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc2c(c1)CCC2 58322893 HDNHPGVSHAGUJY-JOCHJYFZSA-N 376.500 4.113 0 40 GIAB O=C(CN1CCCN(CC2CCCCC2)CC1)Nc1ccc(F)c(Cl)c1 58368497 YCAFABFVCZSEKV-UHFFFAOYSA-N 381.923 4.006 0 40 GIAB Cc1sc2nc(-c3ccc(C(=O)Nc4nccs4)cc3)nc(N)c2c1C 11258120 UPGADZLQVKMODJ-UHFFFAOYSA-N 381.486 4.266 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(C)cn2)[C@@H]1c1ccc(OC)cc1 12742515 XEOFHLZJAJTFOE-UGKGYDQZSA-N 395.503 4.117 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N2CCc3ccccc3C2)s1 3465577 FZXSTMJXMPIPEA-UHFFFAOYSA-N 396.541 4.267 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 13018256 CFHQMPXYDFSHDT-UHFFFAOYSA-N 398.890 4.366 0 40 GIAB O=C(/C=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1)N1CCOCC1 4105232 XNIHQTQMUHTDQQ-RMKNXTFCSA-N 391.389 4.156 0 40 GIAB C[C@@]1(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)CC1(Cl)Cl 5031434 BYPNGJPZTOULIQ-IBGZPJMESA-N 392.282 4.019 0 40 GIAB Fc1ccccc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2 5101107 WHWUZCWNKFMUOE-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB Cc1cccc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)n1 6276307 LEYNAIFFDQAFKM-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCC(F)(F)F 6230043 QMXFGVOPCQWGOZ-UHFFFAOYSA-N 395.381 4.207 0 40 GIAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 4498623 RCMUYUNYGNACJI-ZROIWOOFSA-N 385.316 4.432 0 40 GIAB O=C(OCc1csc(-c2ccccc2)n1)C1=NN(c2ccccc2)C(=O)CC1 4563149 KYBCTNHXFWCCJH-UHFFFAOYSA-N 391.452 4.036 0 40 GIAB CCCN(C[C@H]1COc2ccccc2O1)C(=O)/C=C/c1ccc2ccccc2n1 6589739 ZKMJHQONOMANSZ-AIGDTVQASA-N 388.467 4.327 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 14401335 BHWRKLCQKXVQRU-MRXNPFEDSA-N 392.430 4.162 0 40 GIAB O=C([C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1)N1CCCCC1 5572649 FFTGAEPLTHFOSG-SFHVURJKSA-N 382.533 4.336 0 40 GIAB CCOc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1 6650192 DZYBZGYJXAPPSR-UHFFFAOYSA-N 386.473 4.284 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc5c(c4)CCC5)cs3)ccc21 6879815 DAYZNTUOGUAHLG-UHFFFAOYSA-N 389.484 4.316 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1C1CC1 6993335 VTHJEHBFDIKUKO-AWEZNQCLSA-N 385.537 4.031 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@H]1C[C@@H]1c1cccc(F)c1 67107589 DVBGPCKKXNLPMI-CABCVRRESA-N 383.448 4.192 0 40 GIAB COc1ccc(CNC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1 67257439 XTTGDOWKNBZLPM-UHFFFAOYSA-N 397.475 4.008 0 40 GIAB CCCOc1c(Br)cc(C(=O)N2CCc3ccccc32)cc1OC 7007340 HQOXUOBTWXTZIP-UHFFFAOYSA-N 390.277 4.449 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1OC 15589831 GATMUNDZPBUNJZ-GOSISDBHSA-N 397.471 4.233 0 40 GIAB CCCc1ccc([C@@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1 7495650 DFVWLCCDXOSQEM-HSZRJFAPSA-N 389.455 4.261 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccccc1 7548529 XAJNKRICRCYDFY-GOSISDBHSA-N 398.459 4.020 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)cc1 9256843 JURJCIBJAGHFSY-CYBMUJFWSA-N 385.468 4.046 0 40 GIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(C)c3)cc2)c1 16504027 BVONHCPAYCCDBX-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(C)n2CC(C)C)ccc1Br 9328461 ZBGWXWOXSZVHKX-UHFFFAOYSA-N 397.342 4.044 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(F)cc1 17058948 ZIOWBMPNZANVTQ-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC[C@H]2CCCO2)cc1Cl 71808652 PRYPUVRSXLWLSG-GDBMZVCRSA-N 393.915 4.045 0 40 GIAB O=C1CCc2cc(OCCCC(=O)N3CCC4(CCCCC4)CC3)ccc2N1 72081112 GSDOMEZIMWYNIP-UHFFFAOYSA-N 384.520 4.303 0 40 GIAB Cc1ccc(OCCNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1 9888644 QIEAKYCLJNCZSM-UHFFFAOYSA-N 385.464 4.100 0 40 GIAB Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Br)cc1 409196988 ZBNQHTLSZJMGOT-VLGSPTGOSA-N 377.263 4.159 0 40 GIAB C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 84651790 PBDXRWZUWYIUIN-NILFDRSVSA-N 377.362 4.415 0 40 GIAB Cc1ccc(C[C@H]2CCCN2C(=O)Nc2cc(N3CCOC3=O)ccc2F)cc1 95959316 LDXWACGRYZBZGP-QGZVFWFLSA-N 397.450 4.330 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1ccc(Br)s1 20450316 ZIDCDQZZACSAOV-UHFFFAOYSA-N 378.338 4.423 0 40 GIAB COC(=O)c1ccccc1NC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1 35313147 QOBYZBLYLIOUKJ-UHFFFAOYSA-N 396.512 4.073 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2C)ccc1OC 408587966 VHBADGYUIYHZQJ-UHFFFAOYSA-N 398.868 4.026 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@H]3c3ccccn3)CCCC2)c1 520839324 YSCLRHYZMHGMPT-NRFANRHFSA-N 379.504 4.449 0 40 GIAB Cc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 36620872 ZVRMCKCRTFISDE-ZDUSSCGKSA-N 386.336 4.345 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCc2cccc(COCc3ccccc3)c2)c1 32925146 BZSBXBOGSGLVAH-UHFFFAOYSA-N 388.467 4.292 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(=O)c3ccc(C)c(C)c3[nH]2)cc1 33063670 DTMHEDYLHGFEPG-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCCN2CCc3ccccc3C2)c1 222669085 HITIBPBPAIVLAT-HXUWFJFHSA-N 394.559 4.450 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225193788 AABMIGNDZWURFC-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1 77171599 PZSYBTJTAWZOOR-QGZVFWFLSA-N 382.357 4.128 0 40 GIAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935379 HDRTWGRQXJMZOS-UHFFFAOYSA-N 389.956 4.161 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 224540873 DUMBXNLYESIFMM-JLHYYAGUSA-N 392.543 4.146 0 40 GIAB CC(C)(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 225924997 JMWOALHZZLAACZ-UHFFFAOYSA-N 396.365 4.229 0 40 GIAB Clc1cccc(CN2CC[C@@]3(COCc4cnc(-c5ccccc5)nc43)C2)c1 96244345 CCFWFNUMAXDMNM-QHCPKHFHSA-N 391.902 4.471 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc(C4CCCCCC4)no3)cc12 579231886 YBTKZSQEMIVWNL-GFCCVEGCSA-N 387.509 4.255 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cc(F)c(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257207507 BIBPGWMKBICRAV-QRWGEDBWSA-N 399.453 4.282 0 40 GIAB O=C(C[C@@H](n1cccn1)C(F)(F)F)N[C@H]1CCCOc2c(Cl)cccc21 613270729 CWTAPJRFBHGKHN-UONOGXRCSA-N 387.789 4.060 0 40 GIAB CC(C)C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)c1cncc(F)c1 622615284 MMNZPPOSFACMHG-HXUWFJFHSA-N 389.902 4.247 0 40 GIAB CCc1c(-c2ccccc2)[nH]c2c(I)cccc2c1=O 685938202 GEGDDQZCHPUZMX-UHFFFAOYSA-N 375.209 4.362 0 40 GIAB Cc1ccc2c(c1)C(=O)NCC1(CCC(N(C)Cc3ccc(F)cc3)CC1)O2 72391109 GRJHNYLLYXHQSU-UHFFFAOYSA-N 382.479 4.070 0 40 GIAB CCCCN(CCCC)C[C@@H](O)c1ccccc1I 5973451 ZRVAQOINPZJDQN-MRXNPFEDSA-N 375.294 4.227 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3cccs3)s2)cc1 5259761 SCSWGVYKJNKHIK-UHFFFAOYSA-N 390.559 4.103 0 40 GIAB CCOc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1 5002329 YTFFAJIBMLYUBA-WYMLVPIESA-O 389.475 4.098 0 40 GIAB CCOc1ccc(NCc2cc3cc(OCC)ccc3[nH]c2=O)c(OCC)c1 12144342 QPRWMTNWRIMCAB-UHFFFAOYSA-N 382.460 4.336 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)CC1 12293152 POTVOMVIGMPPLG-RIKCKFAHSA-N 388.571 4.398 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cn(Cc2ccccc2)nn1 12543095 MEMJIGHXLVVLAA-UHFFFAOYSA-N 395.894 4.222 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(F)cc1Br 12554954 QTRGJVMSLYECKC-UHFFFAOYSA-N 375.241 4.363 0 40 GIAB CC(=O)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19017268 KOCKBHOZBOBDJE-HXUWFJFHSA-N 391.450 4.495 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)Cc2ccccc2F)on1 19121882 SWBYWKWGNDQGIX-LJQANCHMSA-N 394.450 4.184 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nn(C)cc2-c2onc(C)c2C)c1 19234734 FVQZFWFNULDWJB-HXUWFJFHSA-N 392.503 4.297 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(=O)N(C)C)C1 19501244 SYNRXNYDHSQHMZ-QHCPKHFHSA-N 398.572 4.455 0 40 GIAB O=C(c1cc(-c2ccccc2Cl)no1)N(Cc1ccccn1)C[C@@H]1CCCO1 19660871 RMQXMSTWTOJYGV-INIZCTEOSA-N 397.862 4.211 0 40 GIAB CCN(C(C)=O)[C@@H]1CCO[C@H](c2ccc(CN(C)CCc3ccccc3)cc2)C1 19711935 ZPIQNQMSWLFSFS-RPBOFIJWSA-N 394.559 4.450 0 40 GIAB Cc1nc([C@H]2CCCN(Cc3ccccc3)C2)ncc1C(=O)Nc1ccccc1 19765269 XEEBKBHXGKRTBX-FQEVSTJZSA-N 386.499 4.417 0 40 GIAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1Oc1ccccc1 408624194 FZJPJCSVBNWGEU-UHFFFAOYSA-N 382.441 4.103 0 40 GIAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CC3CC3)CC2)C1 643570811 SIXYYZQTOFLIGS-UHFFFAOYSA-N 384.564 4.133 0 40 GIAB O=C(N1CC[C@H](n2cc(C3CC3)nn2)C1)C1(c2ccc(Cl)cc2)CCCC1 244998676 KPEGDOZHTXWLIS-SFHVURJKSA-N 384.911 4.094 0 40 GIAB Cc1ccc(-n2c(C)nnc2SC[C@H](O)COc2c(C)ccc(C)c2C)cc1 7033203 KLXHHKQNKDTHHU-HXUWFJFHSA-N 397.544 4.341 0 40 GIAB CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N(C)C)c2ccccc12 13550022 SMDXLCLUSKFDED-PGMHBOJBSA-N 388.467 4.098 0 40 GIAB CC(C)n1ncc2cc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cnc21 32097979 PBRMLJFDRGUNSA-UHFFFAOYSA-N 385.276 4.120 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cc(Cl)ccc1I 32481115 LAUMHEUTEMVHTG-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(OC)c(OC)c(OC)c1 40096218 UUNTVSGUFLETCP-UHFFFAOYSA-N 384.885 4.481 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCC(CCc2ccc(O)cc2)CC1 40050461 STWPZUOBLOGZBR-MOPGFXCFSA-N 380.532 4.303 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]2CCCC[C@@H]21 40141228 UCGBKONXNKUVEN-UGKGYDQZSA-N 397.540 4.455 0 40 GIAB O=C(CCS(=O)(=O)C1CCCC1)Nc1ccc(OCc2cccs2)cc1 40142218 HMUVQEGOUMOFOP-UHFFFAOYSA-N 393.530 4.013 0 40 GIAB CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CC(C)(C)OC2 20100234 ZEYUBQSOHOLVQW-UHFFFAOYSA-N 380.510 4.230 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2c(F)cccc2F)c1 40287545 VGMSEHJJTQLIJH-GFCCVEGCSA-N 385.370 4.291 0 40 GIAB Cc1c(CCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(=O)oc2c(C)c(O)ccc12 100787708 OKXZSMGKPOCNGM-GYCJOSAFSA-N 397.515 4.475 0 40 GIAB biogenic Cc1nn(-c2ccc(O)nn2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)CC(O)=N2 31819772 IBTUGIPIUVEUHF-JTQLQIEISA-N 390.230 4.107 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)cc1 684281 QJYUMVMESRQQQI-FQEVSTJZSA-N 392.484 4.403 0 40 GIAB Cc1c(NC(=S)NC(=O)c2ccccc2)cccc1-c1nc2ncccc2o1 723270 JAVVQAUEWWTACI-UHFFFAOYSA-N 388.452 4.325 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N4CCCC[C@@H]4C)n3c2c1 877190 NFUPOKPLFRGCAH-INIZCTEOSA-N 382.533 4.301 0 40 GIAB O=C(C1CCCCC1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380546 UYPMISZBXITJRL-UHFFFAOYSA-N 380.414 4.194 0 40 GIAB COc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2F)cc1 1381271 VRXBJOJGDYATLX-IBGZPJMESA-N 399.443 4.110 0 40 GIAB O=C(O)[C@H]1[C@H](c2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2562455 SQMOPSBYDIMJRP-JTHBVZDNSA-N 399.446 4.488 0 40 GIAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(F)c(F)c3)n2)ccc1Cl 2796482 IDXRGOHOHWTGKS-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)C1CCCCC1 3233265 OCRKZVBNDIGCQT-UHFFFAOYSA-N 380.488 4.062 0 40 GIAB Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1 3330462 MQCABGQIXONEED-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1 3393307 RMFZDQDBDQJSJW-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)[C@H]1CCCO1 4353811 KVIJAWWPMUXEAI-MRXNPFEDSA-N 386.354 4.081 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 4495114 NDSLBJZBIFMVOG-UHFFFAOYSA-N 395.436 4.112 0 40 GIAB CC(C)c1ccc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1 4712036 GLYMFFCAMPQYSF-UHFFFAOYSA-N 397.494 4.017 0 40 GIAB O=C([C@H]1CCCN(Cc2cccc(Br)c2)C1)N1CCCCCC1 4744869 BAKKADZPEIAHBZ-KRWDZBQOSA-N 379.342 4.064 0 40 GIAB COc1cc([C@@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccc(F)cc1 4997907 LFTCWBOJTWCYTL-JOCHJYFZSA-N 379.387 4.234 0 40 GIAB CCN(CC)CCCNc1nc(SC)nc2sc3c(c12)CC(C)(C)OC3 5149572 GKJWAIFRIQQIFE-UHFFFAOYSA-N 394.610 4.408 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(N(C)C)c3)n2)cc1 5200252 WHOSWNLPOWYONP-UHFFFAOYSA-N 380.473 4.087 0 40 GIAB Cc1ccccc1Cn1cccc(C(=O)Nc2ccc(Br)cc2)c1=O 5269126 OFFAJUQZPYNSNV-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc(C)c2)c1=O 5269741 PQEJZMQKUXZWKL-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB CC(=O)NCCCc1ccc(C(=O)COc2cc(Cl)ccc2Cl)cc1 5320168 RLGNMWGUBIDZGO-UHFFFAOYSA-N 380.271 4.324 0 40 GIAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1C(=O)Nc1ccccc1 6234750 ZPPXRBZWDKGTHU-GOSISDBHSA-N 393.516 4.476 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1C 7306995 GRWUIDAPIGJDEE-INIZCTEOSA-N 386.542 4.481 0 40 GIAB COc1ccc(OC)c(-c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)c1 7596023 VPUJNLVKZYGLIL-UHFFFAOYSA-N 391.254 4.283 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 7738702 PNXSPFMDXQLMRD-QGZVFWFLSA-N 399.498 4.225 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2cccs2)cn1 7849083 SHDGEBJZOWUVHD-UHFFFAOYSA-N 387.848 4.310 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1CCCN1C(=O)c1cccs1 7985915 ZBKLUTVFUQBCJZ-OAHLLOKOSA-N 383.498 4.115 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)COCc1nc2ccccc2s1 7989748 FHLCEPPTXCSVLE-UHFFFAOYSA-N 378.856 4.264 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC 8027255 WYNXDKAZTLMDLO-UHFFFAOYSA-N 396.487 4.296 0 40 GIAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccco1 8090378 WOOBSNZZESATAN-UHFFFAOYSA-N 378.457 4.442 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(Cc3cccs3)n2C2CCCCC2)C(=O)O1 8338436 YROJZZCLROJYDS-IUODEOHRSA-N 377.535 4.232 0 40 GIAB O=C(CN(C1=NCCCC1)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 8418844 OZUSGIDGJYJIFZ-UHFFFAOYSA-N 384.863 4.383 0 40 GIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nc3ccccc32)cc1 8442483 BHCPBJDWBFBSHX-UHFFFAOYSA-N 381.501 4.139 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 8470076 BLUMNLQFQKLKMU-OUKQBFOZSA-N 386.407 4.289 0 40 GIAB CC(=O)N1[C@@H](C(=O)OCc2ccc(C(C)(C)C)cc2)CS[C@H]1c1ccco1 8477663 VIMMJWOMMJYZNN-MJGOQNOKSA-N 387.501 4.283 0 40 GIAB Cc1[nH]c2[nH]n(-c3ccccc3)c(=O)c2c(=O)c1Cc1cccc2ccccc12 8743134 MRJAIXJOFXUCRW-UHFFFAOYSA-N 381.435 4.060 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9047538 BTTQHENCVXNIMU-MRXNPFEDSA-N 381.863 4.312 0 40 GIAB Cc1nn2c(nc(Sc3nnc(-c4cccnc4)o3)c3ccccc32)c1Cl 9691623 DMVLTTMBDBDPMG-UHFFFAOYSA-N 394.847 4.441 0 40 GIAB COc1cc(CNC(=O)c2sc3cccc(F)c3c2C)cc(OC)c1OC 9888109 VGRLJYLMXYMPLA-UHFFFAOYSA-N 389.448 4.305 0 40 GIAB COc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10314500 SLOFNUVMULKNGV-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(CCCc1nc2ccccc2s1)NCCc1cnn(-c2ccccc2)c1 11531929 HETWZIMMXGYMKY-UHFFFAOYSA-N 390.512 4.164 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)cc1OCc1ccc(F)cc1)N1CCCCC1 11694445 KFZBKTSHNYGZRU-UHFFFAOYSA-N 397.425 4.356 0 40 GIAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2ccccc2s1 12232622 KXMUOMSEKVZPJX-UHFFFAOYSA-N 379.466 4.376 0 40 GIAB COc1ccc2c(C)c(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(=O)oc2c1 12893832 BMYAQJQMDBJSDK-IQMFZBJNSA-N 383.488 4.080 0 40 GIAB CCOc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@@H]21 13036470 SPWLJJVRGBVSOT-NZQKXSOJSA-N 387.439 4.428 0 40 GIAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NCc1ccc(Cl)cc1 13038729 NYMLIKAKOFRCKU-INIZCTEOSA-N 399.947 4.446 0 40 GIAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(-c4ccccn4)nc3c12 13624941 KAOYRMJLJDNIJT-UHFFFAOYSA-N 397.467 4.357 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 13947200 RHLVNXNJLSNWIM-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB CCCC[C@H](Sc1nnc(-c2ccco2)n1CC)C(=O)Nc1cc(C)on1 14084817 WLOCKHWRMANGCH-AWEZNQCLSA-N 389.481 4.144 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 14202352 FNNCLFQYGVXACB-STQMWFEESA-N 394.541 4.171 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccc(Br)cc1 14784323 FPJDSDUBABFVMQ-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1 16653984 ABOPPKVCDOKLBB-IBGZPJMESA-N 393.405 4.132 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1sc(-c2ccc(F)cc2)nc1C 18018062 AKFAVJAZASCUHE-UHFFFAOYSA-N 389.404 4.384 0 40 GIAB O=C(c1cc2ccccc2cc1O)N1CCN(Cc2ccc(Cl)s2)CC1 18111091 MYALCDSJRDLTGZ-UHFFFAOYSA-N 386.904 4.218 0 40 GIAB CC(C)(C)c1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccnc2)c(=O)[nH]1 19084392 LZQSMMCWVLSKGH-IBGZPJMESA-N 395.890 4.240 0 40 GIAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 19331822 SXCKMNGSTPYTGS-ZDUSSCGKSA-N 396.447 4.438 0 40 GIAB CCn1nc(C)c(CN2[C@H](Cc3ccccc3)C[C@@H]3NCCCCC[C@H]32)c1C 19713049 ZKMLCHIYVYGSQC-YFNKSVMNSA-N 380.580 4.238 0 40 GIAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3cccc(F)c3)N2CCc2ccccc2)N1 19713909 PVJXQQZRPALWHW-XPWALMASSA-N 380.507 4.113 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(OC)c1)C3 19882384 DNCVKGUDULBZBL-UHFFFAOYSA-N 385.847 4.370 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@H]3c3ccccc3OC)sc2c1 19927499 VTYMZRMMSIMNHP-SFHVURJKSA-N 386.498 4.482 0 40 GIAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCC 22076026 FCMGNSJCMFHCMU-KRWDZBQOSA-N 394.309 4.070 0 40 GIAB Cc1nn(Cc2cccc(C(=O)N3CCCC[C@H]3C)c2)c(C)c1Br 27970650 AOOALVGFHMPZTB-CYBMUJFWSA-N 390.325 4.325 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccn(COc4ccccc4C)n3)sc2c1 28306205 VHYGTTWULTXMMF-UHFFFAOYSA-N 378.457 4.398 0 40 GIAB O=C(O)/C=C\C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1[C@@H]2O 31719596 NSEQOOYWMFLASW-YYZONTRBSA-N 398.629 4.288 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)c3cccc(OCc4cccs4)c3)cc12 32914445 WAKIBWUKIGLFHT-UHFFFAOYSA-N 378.457 4.170 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1c(F)cccc1Cl 32969307 DFQACDWQVQLMSC-UHFFFAOYSA-N 388.748 4.209 0 40 GIAB COc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccco3)n2)cc1OC 33544755 VWWPSMHHGVYPPR-UHFFFAOYSA-N 391.383 4.266 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)Cc1c(F)cccc1Cl 36396407 NWJYVJGBHAEDRH-JTQLQIEISA-N 390.263 4.075 0 40 GIAB COc1ccc(F)cc1[C@@H](C)NC(=O)/C=C/c1c(Cl)nc2sccn12 46400213 JGQRPLPBMRZGFC-DFVUYQKZSA-N 379.844 4.088 0 40 GIAB CCOC(=O)c1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1 49960885 KSWDAFFQZDOODO-UHFFFAOYSA-N 386.454 4.193 0 40 GIAB CN(C)[C@@H](CNC(=O)Nc1cccc(NC(=O)c2ccco2)c1)C1CCCCC1 58156351 NKQCFRBJDKGDQA-IBGZPJMESA-N 398.507 4.164 0 40 GIAB Cc1nc(C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cs1 58433607 BLNZYVZQNRCVLC-QGZVFWFLSA-N 380.448 4.112 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccc2c(O)[nH]c(=S)nc2c1 63809269 KAIRJEMSVCSSEH-UHFFFAOYSA-N 376.235 4.013 0 40 GIAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N[C@@H](c1ccccc1)C1CCCC1 66402331 GWSKHNAQRHXPLV-INIZCTEOSA-N 379.382 4.447 0 40 GIAB CCN(c1ccccc1)c1ccc(CNCc2nc(-c3cccnc3)n[nH]2)cc1 72310915 MSXSKBHOCREGRS-UHFFFAOYSA-N 384.487 4.315 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cccc(-c3cccc(OC)c3)n2)C1 72350279 KYIAYFCABUXDPE-IBGZPJMESA-N 376.504 4.353 0 40 GIAB Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(F)c(F)c1F)SCC(O)=N2 79493326 HJSTUUQMFQTSLK-QGZVFWFLSA-N 390.390 4.417 0 40 GIAB COC(=O)c1cc(F)cc(Br)c1NC(=O)/C=C/c1cccc(F)c1 83895635 UIAGPKYRCJUABD-AATRIKPKSA-N 396.187 4.166 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)ccc1NC(C)=O 89265530 ZWZRGNIBHMCJLI-UHFFFAOYSA-N 396.468 4.121 0 40 GIAB Cc1n[nH]c(C)c1[C@H](C)CC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 89522639 MQCIWSCCLMXELI-SKDRFNHKSA-N 398.290 4.397 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc1C 89570288 AJZLNUXVITWOGT-OAHLLOKOSA-N 393.516 4.105 0 40 GIAB O=C(O)Cc1sc(N2CCCCC2)nc1-c1ccc(Br)cc1 95097152 UHNPDCOFQASGOL-UHFFFAOYSA-N 381.295 4.190 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3Cc2ccccc2)cc1O 95480071 NLUOQGPYCUDYOE-HXUWFJFHSA-N 395.484 4.378 0 40 GIAB CCCCCN(CCCOC)C(=O)C1CCN(c2nc3ccccc3o2)CC1 96002260 RZBYDJJCTPUULB-UHFFFAOYSA-N 387.524 4.100 0 40 GIAB Cc1nc(N2CCCC2)nc(C)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 96098562 HBWNISJYTPHCLG-UHFFFAOYSA-N 388.899 4.143 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2F)S1 96117185 ZRPUKCOFTWGUIW-BLLLJJGKSA-N 375.469 4.332 0 40 GIAB COc1ccc(C2=N/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1OC 97987494 NRWXGQMSQMOLOV-NTEUORMPSA-N 377.318 4.067 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)cc1 100251805 ZXFFBBRSFHKUMQ-CGSMKXTHSA-N 382.533 4.474 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2)c1[C@H]1C(=O)Nc2ccc(C)cc21 101629690 DFYPDHLVOUNVJC-IBGZPJMESA-N 390.439 4.178 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 102286219 UOPPUFJKTZFCCB-XSLAGTTESA-N 387.495 4.122 0 40 GIAB CCCCOCCCNC(=O)C[C@H](C)CC(=O)Nc1ccc(C(C)C)cc1 199421560 QMRXHPPAOYYKGZ-SFHVURJKSA-N 376.541 4.488 0 40 GIAB COc1ccc([C@H](C)NC(=O)CSCc2ccccc2Cl)cc1OC 216336625 ZDUQLKBZTGDQCU-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cccc(C)c1)S(C)(=O)=O 220503013 NQKHLHCPKLLBSD-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 222721623 DUHZKXXWGROLPT-CQSZACIVSA-N 393.314 4.008 0 40 GIAB COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)c(Cl)c3)c(C)n2)cc1 223143585 FPPDQTMKHNGOPW-UHFFFAOYSA-N 383.835 4.375 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223505121 GAUMZPSPGLRVCB-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224266647 XADZRVAWVZLRPB-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224555495 QXNPNURNCGHSDF-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444569 JKJFWTBKHVRQOD-NHCUHLMSSA-N 394.559 4.220 0 40 GIAB COc1ccc(NC(=O)c2snnc2-c2ccc(Cl)cc2)c(OC)c1 225770370 COZKKYVVGXKPFE-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)CC)CC1 257238023 HJGGYAKUNJNCQD-UHFFFAOYSA-N 378.516 4.051 0 40 GIAB COc1cccc2cc(C(=O)N[C@H](c3ccsc3)c3cccs3)c(=O)oc12 390826682 ONEINZPLFLINKD-QGZVFWFLSA-N 397.477 4.444 0 40 GIAB S=C(NCCCc1ccccc1)Nc1ccccc1I 408585677 IAINTRPLYDINJG-UHFFFAOYSA-N 396.297 4.210 0 40 GIAB Cc1cccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)c1 408623223 DWJPMRTVSJKJQP-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 509409801 DQWMWTULWGREEG-CWLKWCNXSA-N 390.512 4.114 0 40 GIAB C[C@H]1CC(C(=O)O)C[C@H](C)N1Cc1cc(Br)cc2cccnc12 530173068 BTNLHTMJAVOEFV-RYUDHWBXSA-N 377.282 4.071 0 40 GIAB CC(C)N(C(=O)c1cc(N2CCOC2=O)ccc1F)[C@H]1CCCc2cccnc21 585079976 DLUVOWOGLMKKEM-IBGZPJMESA-N 397.450 4.106 0 40 GIAB O=C(C[C@H](n1cccn1)C(F)(F)F)N[C@H]1CCCOc2c(Cl)cccc21 613270727 CWTAPJRFBHGKHN-KBPBESRZSA-N 387.789 4.060 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)N2CCC[C@H]([C@H]3CCCCO3)C2)cc1 664373899 ROUSLNSTDDKVJK-RBDMOPTHSA-N 396.535 4.232 0 40 GIAB Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1 1505840573 CMBOAQVHUUBNEK-INXVGGANSA-N 378.516 4.487 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615157478 OKCYEMKNWPIVSY-PMACEKPBSA-N 382.479 4.496 0 40 GIAB O=C(NCCC1=CCCCC1)C(=O)NCCc1ccc(-c2cccs2)s1 1889258108 VZUPQQXCPHHTKB-UHFFFAOYSA-N 388.558 4.142 0 40 GIAB Brc1ccc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)cc1 2171432766 BDVYRUBAVRNNAS-UHFFFAOYSA-N 390.244 4.425 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1ccc2cc(C)ccc21)CC3 79188643 HXNZEVLHQZOZPC-UHFFFAOYSA-N 387.483 4.415 0 40 GIAB biogenic O=C(Nc1ccc(F)c(Cl)c1)c1cccc(I)c1 3565842 XKJNRJQXOPHKDN-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB COc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccccc32)cc1OC 4129871 HAVKZXNXCAAPBQ-UHFFFAOYSA-N 375.403 4.277 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c1 32903239 XDCAUVFZKBNBCD-UHFFFAOYSA-N 392.452 4.219 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 7495475 HXDJKNXICQKRPH-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O 7996826 RBOBRTIZLCZSMH-JTQLQIEISA-N 399.859 4.435 0 40 GIAB COc1ccc(OC)c(C[C@@H]2SC(=O)N(c3ccccc3Cl)C2=O)c1 8114549 XPHGRDLKILNIOR-INIZCTEOSA-N 377.849 4.168 0 40 GIAB COc1cccc(C(=O)Nc2cc(C)c(I)cc2C)c1 8333955 GYXGSFQCPGFCOF-UHFFFAOYSA-N 381.213 4.169 0 40 GIAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3cc(Cl)ccc3Cl)oc(C)c12 22725458 KMFZMAILCUKQIH-UHFFFAOYSA-N 398.271 4.171 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2sccc2-n2cccc2)c1C 22888445 GLLONPOLJOOXQW-CQSZACIVSA-N 384.457 4.115 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1 25468566 HHRZSPJKFPIUBY-UHFFFAOYSA-N 377.419 4.171 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(F)cc1 23717928 LYPSFNWJQOSOBF-UHFFFAOYSA-N 376.741 4.127 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)Nc3nc(-c4ccc(C)s4)ns3)oc2c1 21659733 NBYXSXNHXUYQJU-UHFFFAOYSA-N 383.454 4.242 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccsc1 23957514 YFBYCIOHPLTRQE-INIZCTEOSA-N 399.343 4.468 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 25176218 VHIPWCTZJQWYSC-MAUKXSAKSA-N 387.911 4.163 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 57994544 LUCAQNIQFIWJIW-PGRDOPGGSA-N 390.483 4.278 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1ccc(F)cc1 24776383 KZIYGWNUYLXKPB-WOJBJXKFSA-N 384.451 4.070 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2F)N1c1nccs1 2249574 DJKFQPCNEJPWFO-MRXNPFEDSA-N 378.384 4.138 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc(=O)c2c1 28289481 QXEFHCPMZZMYPH-SFHVURJKSA-N 398.890 4.042 0 40 GIAB CCCCCn1c(O)c(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccccc21 2323015 FTMWESTXFGTZHS-UHFFFAOYSA-N 398.890 4.481 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11074234 BPOUSKRVGLGKQO-IENJSVCTSA-N 399.494 4.002 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ncccc2Cl)C1=O 11033772 ZCVGIBPHJCJIPC-HNNXBMFYSA-N 378.856 4.188 0 40 GIAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2nccs2)CC1 12766959 QGLWYFGPTVARDB-IBGZPJMESA-N 395.553 4.325 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 12781152 LDIANVUTRFEQGX-UHFFFAOYSA-N 397.866 4.125 0 40 GIAB COc1cccc(CCC(=O)N(Cc2ccccc2)c2ccccn2)c1OC 12737782 SAXYNVAIBACFAY-UHFFFAOYSA-N 376.456 4.265 0 40 GIAB CCn1ncc2c(C(=O)Oc3ccc4c(c3)OCO4)cc(-c3cccs3)nc21 11327233 KGZZGKWCQAFNCU-UHFFFAOYSA-N 393.424 4.128 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)N(CCC(N)=O)c2ccccc2)cc1 12796660 RVVUCCDOPVELOW-UHFFFAOYSA-N 382.504 4.052 0 40 GIAB CC(C)C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 20482053 CXFUNOPRXRSFDQ-SFHVURJKSA-N 394.924 4.229 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H]1CC(=O)N(c2ccccc2F)C1 12824193 NVASDFOVEJSNIX-ZDUSSCGKSA-N 399.422 4.080 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1cccc(Cl)c1 64334735 ISDHBKORNFDDJM-GHMZBOCLSA-N 392.937 4.387 0 40 GIAB O=C(CS[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)Nc1nccs1 4108962 SSTZCBXYYSDHOF-LJQANCHMSA-N 395.509 4.170 0 40 GIAB O=C(c1cccc(F)c1)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2 13759044 VNFACUMJHRYIQV-QTGUNEKASA-N 397.446 4.063 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(F)c2)NC(=O)N1C1CC1 14108525 PHXMMRMFLOLDBV-HXUWFJFHSA-N 379.435 4.276 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)c(C)c2c1 4524731 DOLCUVBTEOTYNL-UHFFFAOYSA-N 379.412 4.034 0 40 GIAB O=c1[nH]c(/C=C/c2cccc(C(F)(F)F)c2)nc2c1cnn2-c1ccccc1 6566879 YIWIZZGSNPUZPG-MDZDMXLPSA-N 382.345 4.298 0 40 GIAB Cc1ccnc(NC(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)c1 6719046 ZGYBXIWPURFGLF-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2c(C)noc2C)c2ccccc2)c1 5937663 IINPIJINAJRJOZ-FQEVSTJZSA-N 378.428 4.445 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)sc2c1 7000043 MWCOUELMRHNSSZ-UHFFFAOYSA-N 387.892 4.325 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cc(F)ccc2F)c(C)c1 7189203 XBDOCHJKQGSANZ-CYBMUJFWSA-N 388.443 4.282 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1cnn(Cc2ccccc2)c1 7116762 JUMMNMJYCXOBLH-VAWYXSNFSA-N 388.496 4.213 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1F 7689174 TWMPXBIGJJGYGK-UHFFFAOYSA-N 375.293 4.261 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1 7989975 NUDFYPCFVOVLLV-INIZCTEOSA-N 398.528 4.081 0 40 GIAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc2c(c1)OCO2 8000788 NBDHLXADVRSZML-FQEVSTJZSA-N 398.509 4.125 0 40 GIAB O=C(N[C@H]1CCCc2c1[nH]c1ccc(F)cc21)c1ccc(Br)o1 96117148 VSJLFOLFJAVPPS-ZDUSSCGKSA-N 377.213 4.470 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1 9377975 IZTSKBCXWBWZJW-QGZVFWFLSA-N 389.927 4.172 0 40 GIAB CCOc1ccc(CCNC(=O)[C@]2(C)CCc3ccccc3C2)cc1OCC 72302655 QFMMFEKIXQSFAK-XMMPIXPASA-N 381.516 4.338 0 40 GIAB O=C(CCSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9614776 ZIVRGLJVUQUINK-UHFFFAOYSA-N 394.287 4.090 0 40 GIAB CC(C)C[C@@H]1COCCN1C(=O)Nc1cc(F)c(Br)cc1F 95973460 MJLZZBQQFFMGJN-SNVBAGLBSA-N 377.229 4.006 0 40 GIAB O=C(NCc1ccccn1)c1ccc(COc2ccc(Cl)cc2Cl)o1 27983432 FZQHDPKLBACQQK-UHFFFAOYSA-N 377.227 4.490 0 40 GIAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1ccoc1C 27921424 UDBORDYWQVRKOH-UHFFFAOYSA-N 388.265 4.464 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)c1 20143313 GAEJNGRQLPYSKG-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccccc1Cl 409351134 ZRBLPCASNZHXQW-UHFFFAOYSA-N 386.908 4.425 0 40 GIAB CCc1cc(C(=O)NCC2CC2)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1 36621640 GYGRZXNGWIULFP-UHFFFAOYSA-N 378.451 4.139 0 40 GIAB C[C@@H]1CCC[C@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@]2(O)C(F)(F)F 409178486 KDCYZFYPHVPDRC-YFROIQMUSA-N 382.426 4.483 0 40 GIAB CCC[C@H](C)NC(=O)C(=O)c1c(-c2ccc(OCC)cc2)cc2ccccn12 408676982 PGFUFFUPIHARMP-INIZCTEOSA-N 378.472 4.493 0 40 GIAB CN1CCC[C@H]1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 517643874 UJVRXEGQBNEPGI-UTKZUKDTSA-N 381.907 4.164 0 40 GIAB Cc1cccc(NC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)n1 33318098 WKONVLSYIAHXGK-UHFFFAOYSA-N 386.411 4.125 0 40 GIAB COc1ccc(NC(=O)c2sc3nc(C)nc(C)c3c2C)cc1OC(F)F 32754679 AWODWRVWHKLQIA-UHFFFAOYSA-N 393.415 4.479 0 40 GIAB CC[C@@H](C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32816782 QNMTZEPDFYDNOW-WIYYLYMNSA-N 386.923 4.023 0 40 GIAB O=C(c1ccccn1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383861 UQGPKMNGMBHEFA-GOSISDBHSA-N 380.835 4.295 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 223339915 OMMNJICYXUKGHB-QFIPXVFZSA-N 376.456 4.076 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1 222638957 JPTPYXCQINXXPZ-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB CCOC(=O)c1ccc2oc(-c3ccc(I)cc3)nc2c1 226317464 PUTNNDUWSYAFOG-UHFFFAOYSA-N 393.180 4.276 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2c1 224662304 DPQANKCGEXABQY-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c1 222841820 CSBGCFBGNLZXEW-RTWAWAEBSA-N 392.528 4.262 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(C(=O)OC)ccc1C 223702356 MDYXQTNORUKVJZ-NRFANRHFSA-N 381.472 4.457 0 40 GIAB Cc1cccc(-c2nnc3sc(C4=CCN(Cc5ccccc5)CC4)nn23)c1 226250596 NEBBMWRMSKGIHB-UHFFFAOYSA-N 387.512 4.451 0 40 GIAB COc1cc(Cl)c([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222603527 OEGBNFGSZGMKFW-FJNPEDAXSA-N 389.908 4.342 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1C 222660820 ZWVIZWVXDJWTMH-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CC[C@](Br)(C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)CC 96518729 UPSRNLRVOYOLQO-GFCCVEGCSA-N 388.110 4.112 0 40 GIAB COc1ccc(Cn2c(N)c(C(=O)N[C@H](C)c3ccccc3)sc2=S)cc1 94992832 SQUVIKWBIAMODZ-CYBMUJFWSA-N 399.541 4.409 0 40 GIAB Cc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)o1 96114004 DCWGFJGUWJPTBT-RXVVDRJESA-N 387.391 4.226 0 40 GIAB biogenic Cc1cc(-c2csc(NC(=O)c3cnnc(O)c3)n2)c(C)n1CCC(C)C 585138549 ZWWIXQDPSBZCIM-UHFFFAOYSA-N 385.493 4.022 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccccc1Cl 260483352 KRHPBQUWQLJKPX-HEHGZKQESA-N 390.940 4.015 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1 260781578 TWIDZZDPIISSGL-GQWLDOHISA-N 390.512 4.470 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1ncco1)N[C@H]1CCCOc2c(F)cccc21 654521361 QULFMOBOLLHBMP-OALUTQOASA-N 395.434 4.311 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)N1CCO[C@H](Cc2ccccc2)C1 678959655 CJMPDBXXYNACKY-MRXNPFEDSA-N 381.863 4.364 0 40 GIAB CC(C)(O)[C@H](Oc1ccccc1)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 665628647 PVQNXIDIIURROM-SJLPKXTDSA-N 391.920 4.212 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@H]1c1csc(Nc2ccccn2)n1 585292266 GLNDDZIOBJTROY-IJDCCNJMSA-N 377.473 4.054 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC[C@]2(c3ccccc3)[C@H](C1)C2(F)F 685938946 ZSNSVWOJEYAMTR-UNMCSNQZSA-N 395.453 4.329 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)CO3)c1 1615118224 BEJFRXQECYSUKR-XMMPIXPASA-N 378.516 4.092 0 40 GIAB C[C@H](Cc1csc2ccccc12)NC(=O)c1cncc(Br)c1 203089723 ZXSHCSWROUKAPD-LLVKDONJSA-N 375.291 4.420 0 40 GIAB O=C1C[C@](/C=C/c2ccccc2)(C(=O)NC2CCCCC2)N1c1ccc(F)cc1 800287 MMDSUORJXPFWKN-RFAWQRTRSA-N 392.474 4.464 0 40 GIAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 5478277 IJTCPPUISHYVGE-WNSKOXEYSA-N 397.519 4.102 0 40 GIAB O=C1C[C@H]([C@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)Oc2ccccc21 12237027 OYSMCDZFGNTWMJ-YCRPNKLZSA-N 392.430 4.193 0 40 GIAB O=C(CCC(=O)c1ccc(Br)cc1)NCc1ccccc1Cl 13015176 CJJRHAGQCBTYFA-UHFFFAOYSA-N 380.669 4.382 0 40 GIAB Cc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1cccs1)C3 14607732 YDWLNAMUSSRKIT-ZDUSSCGKSA-N 378.432 4.213 0 40 GIAB Cc1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 14822571 XNBNGJQCOBPRHV-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(F)cc1 16789296 NPXIUOOIQVWQNN-UHFFFAOYSA-N 385.464 4.300 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1 19286833 XWYWLWSLTDDYOC-MRXNPFEDSA-N 394.425 4.145 0 40 GIAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CC2)C1 19449023 LWMXGTXSJNAMEX-RUZDIDTESA-N 390.527 4.049 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(CCc1cccs1)C(=O)O3 19565712 FQQZVXICDVQEEA-UHFFFAOYSA-N 390.468 4.348 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccc3ncccc3c2)cc1OC 19658077 UMZAMUYRQCXNJT-HXUWFJFHSA-N 391.471 4.028 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)c2cnn3c(-c4ccccc4)ccnc23)c1 19717286 OSQSTUAQAIFZQW-OAQYLSRUSA-N 398.466 4.382 0 40 GIAB O=C(C1CCCC1)N1CCC([C@H]2CCCCN(CCc3ccccc3)C2=O)CC1 19744890 DJUDCSMSDDWMSI-HSZRJFAPSA-N 396.575 4.287 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(-c3ccccc3)n2)CC1 1350678 WFJXDLYYEDRZLL-UHFFFAOYSA-N 386.499 4.084 0 40 GIAB O=C(NCC1CCN([C@H]2CCSC2)CC1)Nc1ccc(C(F)(F)F)cc1 225577101 ANUCICPZXSRYDC-INIZCTEOSA-N 387.471 4.044 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2ccc(I)cc2)c(C)c1 70140653 UFOIKIKURAPJEX-ZDUSSCGKSA-N 379.241 4.399 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccco1)N1CCc2ccccc21 4305028 BUUTVHSVAZYGDT-FQEVSTJZSA-N 396.874 4.232 0 40 GIAB O=C(CSc1nnc2ccc(-c3cccs3)nn12)c1ccc(Cl)cc1 4376888 OKQLFXBHXHCUQY-UHFFFAOYSA-N 386.889 4.481 0 40 GIAB CCCC(CCC)C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)cc(=O)[nH]1 11854343 NJMGSOBGQQKFOF-UHFFFAOYSA-N 399.520 4.147 0 40 GIAB Cc1ccc(C(=O)NC(Nc2ccccn2)(C(F)(F)F)C(F)(F)F)cc1 19939262 BJLPKPVXWRLXRN-UHFFFAOYSA-N 377.288 4.053 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N3CCc4sc(Cl)cc4C3)c2O1 618255560 FJMLZFHETOEXLB-UHFFFAOYSA-N 377.893 4.079 0 40 GIAB COc1ccc2[nH]c(=O)c(/C=C3\SC(=O)N=C3Nc3ccc(F)cc3)cc2c1 72400470 UVZURWMQQNJLLW-YVLHZVERSA-N 395.415 4.394 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 30011796 ZRUXUTOBFXENMY-AWEZNQCLSA-N 398.509 4.140 0 40 GIAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)CCc1ccc(Cl)cc1Cl 40069828 ZGTZVOYLLSDHCT-LRDDRELGSA-N 391.298 4.320 0 40 GIAB Cc1c(NC(=O)N[C@@H](C)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C 40094909 UGRRYGQGOYLSMV-AWEZNQCLSA-N 390.443 4.113 0 40 GIAB Cc1ccc(-n2c3c(c(=O)[nH]c2=S)CN([C@H](C)c2ccccc2)CN3)cc1 20394310 IDWXDDSLJWNWAT-OAHLLOKOSA-N 378.501 4.150 0 40 GIAB C[C@H](C(=O)N(C)Cc1ccc(Br)s1)n1cnc2ccccc21 31815029 UXPHDJXTAKXKLS-LLVKDONJSA-N 378.295 4.080 0 40 GIAB Cc1ccc(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3ccc(Cl)cc32)c(C)c1 20738772 GJTWUZBKKDIRQO-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB O=C(/C=C/c1cccs1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 32524457 YLWLKXQQLBDFJG-VOTSOKGWSA-N 380.435 4.125 0 40 GIAB C[C@H](Sc1nnc(-c2ccncc2)o1)C(=O)c1ccc(Br)cc1 1439936 LWZJRVJJZMCJHZ-JTQLQIEISA-N 390.262 4.258 0 40 GIAB Cc1cc(Br)ccc1S(=O)(=O)Oc1cccc2cccnc12 2181459 YATPXJQBRJTMHD-UHFFFAOYSA-N 378.247 4.073 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)[C@@H](C)CCC3 2201271 ZXXHFLDGSOXBHV-JTQLQIEISA-N 378.457 4.452 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1 2663800 XPDAVXLVGXYYMR-UHFFFAOYSA-N 382.441 4.130 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1Cl 3272186 MHLLAKYRYMAXHA-CMDGGOBGSA-N 397.780 4.232 0 40 GIAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc(N2CCCC2=O)cc1 3301277 AUHYJHZCSCVAOG-UHFFFAOYSA-N 378.453 4.294 0 40 GIAB COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1cccc(Cl)c1 3634526 YVUWKEAHVSFLKE-UHFFFAOYSA-N 395.864 4.357 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc1 4176219 JJEUZMKPUGHVKX-UHFFFAOYSA-N 393.512 4.426 0 40 GIAB COC(=O)[C@@H](OP(=O)(OCCC(C)C)OCCC(C)C)C(F)(F)F 4277123 IIRNAJFYLMYZSO-GFCCVEGCSA-N 378.324 4.340 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@H]2CCCN(c3nc(C)cc(C)n3)C2)cc1 4967850 AZFKDXGSEDDKRB-GOSISDBHSA-N 382.508 4.127 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@H](C)SC(=S)N(C)C)n2)cc1 5205783 UQZBLMAYQITOPU-NSHDSACASA-N 379.576 4.279 0 40 GIAB Cc1csc(NC(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1 5270871 AUROISBSCYUFIH-UHFFFAOYSA-N 394.283 4.221 0 40 GIAB Cc1cc(O)c(C(=O)[C@H](C)SC(=S)N2CCCC2)cc1Br 5538711 UQSQTPXUXWANHR-JTQLQIEISA-N 388.352 4.148 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccccc1 5627892 QLKOLRULOQZJHK-VAWYXSNFSA-N 398.821 4.413 0 40 GIAB O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(OC(F)F)cc1 5752450 KIJVEOKWWDIWOW-UHFFFAOYSA-N 389.276 4.102 0 40 GIAB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCc3ccco3)s2)c(C)c1 5889140 DWCKJIZRENSQHR-ZDUSSCGKSA-N 388.518 4.289 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2ccccc2F)CC1 5935159 STZBXNACJYUFJY-UHFFFAOYSA-N 390.886 4.295 0 40 GIAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)C12CC3CC(CC(C3)C1)C2 6087216 XUEUUZXAQLZISI-UHFFFAOYSA-N 391.298 4.489 0 40 GIAB COc1ccc(OCc2nnc(SCCSC)n2-c2ccccc2)cc1 6128959 MMAZWQRYXUCLRT-UHFFFAOYSA-N 387.530 4.310 0 40 GIAB O=C(NCCOc1ccc(-c2ccccc2)cc1)c1cncc(Br)c1 6598213 WPPIPUPCSPEMTG-UHFFFAOYSA-N 397.272 4.320 0 40 GIAB O=C(Nc1ccc(Oc2ccc3c(c2)OCO3)cc1)[C@H]1CCCC[C@H]1C(=O)O 6668309 PTZGWQRPRYQGKN-DLBZAZTESA-N 383.400 4.037 0 40 GIAB CCOc1ccc(-c2nc(COC(=O)c3ccc(C=O)cc3)cs2)cc1OC 6790307 YIUPOEGYCKEMGL-UHFFFAOYSA-N 397.452 4.387 0 40 GIAB C[C@@H](Nc1ccccc1Oc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 7031867 UEXHWMUQHNZALG-MRXNPFEDSA-N 387.439 4.265 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1 7158646 HQQUMEMBVOTBKA-UHFFFAOYSA-N 397.862 4.392 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2nc(-c3ccccc3)oc2C)cc1 7985979 JMRPUNHOOPEIDQ-OAHLLOKOSA-N 392.411 4.037 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3nccs3)[C@@H]2c2cccs2)cc1 7988094 RZIHPIJKJGCUCT-RHSMWYFYSA-N 383.498 4.246 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2ccc(F)cc2)o1 8429315 CWSBRMVHDXXGKM-UHFFFAOYSA-N 379.347 4.196 0 40 GIAB O=c1[nH]ncc(NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1Cl 8937446 QQSSXNMDKWTSFB-UHFFFAOYSA-N 395.825 4.027 0 40 GIAB Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)N(c2cc(Cl)ccc2C)C(=O)N=C1O 9015650 ZQPNKYQRUWSJIZ-OAQYLSRUSA-N 397.862 4.059 0 40 GIAB O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 9422242 MCMPZFDDFUZRJB-UHFFFAOYSA-N 385.467 4.240 0 40 GIAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccco2)cc1 9462923 DSVWJASQNXYTFH-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB Cc1ccc(NC(=O)CN(C)Cc2ccc(C(=O)Nc3ccccc3)cc2)cc1 9608817 NBIOBAXIRZUBIP-UHFFFAOYSA-N 387.483 4.318 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 9717919 AKSUVCGXSUZUKW-MRXNPFEDSA-N 390.439 4.175 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10325749 VZYUJLIBOBJGTL-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB COc1cc(NC(=O)COc2cccc(C(F)(F)F)c2)c(OC)cc1Cl 11231844 VLNRDJJCAAEWFO-UHFFFAOYSA-N 389.757 4.394 0 40 GIAB O=C(CSc1nc(CC2CCCC2)n[nH]1)Nc1ccccc1C(F)(F)F 11499387 YTGNVTIKMWAVJH-UHFFFAOYSA-N 384.427 4.287 0 40 GIAB Cc1nc(S[C@H](C)C(=O)NCCC2=CCCCC2)n(C[C@@H]2CCCO2)c1C 12544697 CAARSUBNGWNXPM-MJGOQNOKSA-N 391.581 4.166 0 40 GIAB COc1ccc2cc(CNC(=O)NC[C@@H](c3ccco3)N3CCCC3)ccc2c1 12758085 ZQRWLDYGVNKQHN-NRFANRHFSA-N 393.487 4.078 0 40 GIAB Cc1nc(C(=O)N(C)Cc2ccc(Cl)cc2Cl)nn1-c1ccc(F)cc1 12772120 TWQPYJOEKZSHAY-UHFFFAOYSA-N 393.249 4.294 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 12869013 SBHWGJLCSVPVDX-INIZCTEOSA-N 392.455 4.258 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)N(C)CCOc3ccccc3F)c12 12923179 WNZUBLDSENNEGZ-UHFFFAOYSA-N 395.390 4.081 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1 12947989 DUXIJUVWBVZBML-UHFFFAOYSA-N 381.856 4.035 0 40 GIAB CN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(C)(=O)=O 13609751 ZFTPERXDYJCJOT-UHFFFAOYSA-N 394.905 4.203 0 40 GIAB COc1ccc(Cc2nnc3c4ccccc4c(Cc4ccccc4)nn23)cc1 13626382 PXDHHVSBWMXXFH-UHFFFAOYSA-N 380.451 4.468 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14007097 AJLJOLRUOYYEIU-CQSZACIVSA-N 398.846 4.269 0 40 GIAB COc1cccc(/C=C/C(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1 14673388 ZFSIWADXMZCSLB-DHZHZOJOSA-N 378.497 4.499 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1 15437521 NWSAIMTZDHBAJV-UHFFFAOYSA-N 388.489 4.015 0 40 GIAB FC(F)Oc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nnnn21 15866382 UFSAEWCSLGUODU-UONOGXRCSA-N 377.782 4.074 0 40 GIAB O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1 16130150 CSBLRMYTBXMQNE-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB COc1cc(C(=O)N(C)CCOc2ccc(F)cc2)cc(Cl)c1OC(C)C 16173716 XWSMOBKGHHOWBI-UHFFFAOYSA-N 395.858 4.426 0 40 GIAB N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)NC[C@@H]1CCCO1 16437542 DUHAVQBZCVQWCG-TZIYXEQSSA-N 391.254 4.456 0 40 GIAB CC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2Cc1ccccc1Cl 19017769 ARSDMNVIGQKISV-CEMLEFRQSA-N 386.898 4.458 0 40 GIAB CC(C)c1nc2ccc(NC(=O)CCc3nc(-c4cccnc4)no3)cc2s1 19453843 VRLZMTALBPHXRN-UHFFFAOYSA-N 393.472 4.436 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCc3cccnc3)[C@@H]3CCCC[C@H]32)cc1OC 19561370 NXIMRGNMTGBKIG-VSQYNUGQSA-N 394.515 4.120 0 40 GIAB O[C@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12 19947508 TXFLYGDCORIQFX-HXUWFJFHSA-N 389.421 4.042 0 40 GIAB Cc1nc(COc2ccccc2C(=O)N[C@H](C)c2cc3ccccc3o2)no1 21449022 FLLFKZGZLPKIOY-CYBMUJFWSA-N 377.400 4.194 0 40 GIAB CCOc1cc2c(cc1CNC[C@@H](c1cccs1)N1CCCC1)O[C@@H](C)C2 23257849 YDXKPWSNXKLSLD-LPHOPBHVSA-N 386.561 4.397 0 40 GIAB Cc1c(C(=O)NCCOc2ccc(Cl)cc2)cnn1-c1cccc(Cl)c1 24570186 UGYZYSJIGLQBAG-UHFFFAOYSA-N 390.270 4.296 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 24959020 JUHMKROJXPKZBG-YWZLYKJASA-N 388.458 4.213 0 40 GIAB Oc1ccc(CCC2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1 26114446 ONKHCXNZNFTECG-UHFFFAOYSA-N 381.451 4.426 0 40 GIAB COc1ccc(CCNC(=O)CCc2ccc(Cl)cc2Cl)cc1OC 28276313 FRSSQMCPCMKZNL-UHFFFAOYSA-N 382.287 4.302 0 40 GIAB CCCCc1ccc(Nc2nnc(SCc3cccc(C)c3)n(N)c2=O)cc1 28535247 JVEHRNPAYILFBT-UHFFFAOYSA-N 395.532 4.039 0 40 GIAB CC[C@@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@H]1N1CCCC1)OCO3 31860824 UWMPNVWZHCIJMI-ZGFCVWDJSA-N 397.471 4.102 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31960708 NVTBCBCFIHPTAT-UHFFFAOYSA-N 393.892 4.317 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O 33693693 WLYPXGJJPXLUDC-APSNUPSMSA-N 393.823 4.430 0 40 GIAB COCCN1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21 35588046 IQWLROAVMQUCCT-UHFFFAOYSA-N 389.293 4.100 0 40 GIAB O=C1O[C@@H](C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)Cc2ccccc21 36395790 WXWIQOCPGISDTM-PKTZIBPZSA-N 397.430 4.420 0 40 GIAB Cc1nc(NC(=O)c2nc(N3CCCC3)ncc2Cl)sc1-c1ccccc1 40141955 MNKWODWFAHDCQQ-UHFFFAOYSA-N 399.907 4.414 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875298 SKFJYYNQHSRORX-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3[nH]c([C@@H]4CCCO4)nc3c2)cc1OC 44901636 LLEVJPYTHUORBQ-IBGZPJMESA-N 395.459 4.003 0 40 GIAB COCCOc1cc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)ccc1OC 46446940 GLBSBXVWUUIGAE-CYBMUJFWSA-N 375.490 4.159 0 40 GIAB CSc1nccn1-c1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)cc1 57984914 FSZPZPFRHRDEJL-UHFFFAOYSA-N 393.516 4.232 0 40 GIAB COCCn1c(SCc2nc(C)c(C)o2)nnc1-c1ccc(Cl)cc1 58166034 SQTQYGKAXFOAFO-UHFFFAOYSA-N 378.885 4.142 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1)[S@](=O)Cc1csc(-c2ccc(F)cc2)n1 71801133 AEPFNAONXGWAOP-NRRJATNASA-N 388.489 4.225 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N[C@H]1CCN(C2CCCCCC2)C1 72230578 NSELMXPFACHQGY-IBGZPJMESA-N 399.510 4.327 0 40 GIAB COc1ccc2nc(NC(=O)N3CCC([C@H](O)c4ccccc4)CC3)sc2c1 72280553 OBLJKIXOXJALSU-LJQANCHMSA-N 397.500 4.282 0 40 GIAB O=C(C[C@H]1OCCc2ccsc21)N1CCn2cccc2[C@H]1c1ccccc1 89828152 QUZJBOIBOPMWSS-TZIWHRDSSA-N 378.497 4.185 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)c1cc(OCc2ccccc2)no1 90610032 SQTRSDBAUVCPOM-UHFFFAOYSA-N 392.333 4.082 0 40 GIAB COc1ccccc1OCCc1nnc(NC(=O)c2ccccc2Cl)s1 95116457 LLFMHPXUSGGFPY-UHFFFAOYSA-N 389.864 4.074 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 95349420 GPJGWSJOGNLUKG-HOTGVXAUSA-N 375.394 4.443 0 40 GIAB Cc1occc1C(=O)N1CCC2(CC1)C[C@H](CC(=O)NC(C)C)c1ccccc12 96052637 KDMDSVHWGXGVBY-SFHVURJKSA-N 394.515 4.164 0 40 GIAB CO[C@](C)(CNC(=O)c1cccc(Br)c1)c1cccc(Cl)c1 96392594 JRQRVZCYRUPTCD-QGZVFWFLSA-N 382.685 4.394 0 40 GIAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@@H](c2ccccc2)N1c1ccccc1 100405547 OKFIQTKGUZVZIM-XMMPIXPASA-N 379.463 4.121 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1C 136695221 NKLBZJSIFCGONX-BJZITVGISA-N 390.483 4.481 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)COc1ccc(OC)cc1 219604776 JXZGDJSMRZCGEU-KUHUBIRLSA-N 377.868 4.090 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(OC)c3)N21 222657129 YQLIDUXUGISXPR-JCURWCKSSA-N 389.908 4.429 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223756182 SWUOHWGQDQXDJC-IBGZPJMESA-N 378.516 4.014 0 40 GIAB O=C(OCc1ccc(Br)cc1)c1snnc1-c1cccs1 223847521 UKBYFQKZQGIOTN-UHFFFAOYSA-N 381.276 4.386 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCOc1ccccc1Cl 224177419 MGJPZPBNRSNUCJ-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c(C)c1 224334491 VJILAFUNZRSPPA-LJQANCHMSA-N 380.532 4.344 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1C 224396263 DLBYVZXKAHWPOX-PMACEKPBSA-N 380.492 4.353 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1O 224610394 ARTLUASRLDTTKK-WOJBJXKFSA-N 378.501 4.347 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cc(Cl)ccc2Cl)cc1Cl 224957020 XSWMIFZUGJAJIN-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225089468 OBDPSPIINPVLAP-VQTJNVASSA-N 396.531 4.014 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(F)(F)F)c2)cc1F 225108972 NIWVTSUQIHQLBC-UHFFFAOYSA-N 397.777 4.332 0 40 GIAB CCOc1cccc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c1 225440845 ZHBCVJFXJVXGJE-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB Cc1nccn1-c1ccc(CNC(=S)Nc2ccc(OC(C)C)cc2)cc1 225458354 BBMAMBUZEOZLSW-UHFFFAOYSA-N 380.517 4.455 0 40 GIAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225468379 LMSNMFGEHUBDRZ-FQEVSTJZSA-N 396.531 4.096 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225492554 MQKCOHDVDBAQLW-DYESRHJHSA-N 384.495 4.090 0 40 GIAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225497204 HGSOYGFJSGYLNR-LJQANCHMSA-N 398.572 4.170 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225667535 CKFMKXKPHDUFPX-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1 253448571 OPHAECNYGJBEAY-UHFFFAOYSA-N 380.488 4.310 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3cccc(Nc4ncccc4C)n3)CC2)o1 257345097 ZZYXMTFPAXRUSV-UHFFFAOYSA-N 391.475 4.153 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c1 408648024 CBSFLLXNMZGXNS-YHDSQAASSA-N 391.467 4.022 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 409113223 HDHWDORPPVJKKZ-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB Nc1c2c(nc3c1cnn3-c1ccccc1)C[C@@H](c1cc(F)cc(F)c1)CC2=O 584906170 DAPUHFRMMMWOLM-CYBMUJFWSA-N 390.393 4.194 0 40 GIAB O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)N[C@]12CCC[C@H]1C2 663986236 BDUVOFLINDLMQJ-URXFXBBRSA-N 386.499 4.340 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)c1 670695496 IKRQOIHSFFVBFN-HNNXBMFYSA-N 393.555 4.105 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cncc(-c2cccnc2)c1 675008151 FAOOCYZMTSBBEB-UHFFFAOYSA-N 388.254 4.146 0 40 GIAB COc1cccc(CC(=O)N2CCC(c3ccc4cc(Cl)cnc4n3)CC2)c1 1888914305 PNYZPONNDCWHOO-UHFFFAOYSA-N 395.890 4.241 0 40 GIAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1OC 925473 UXOUSUIPJYOKFZ-UHFFFAOYSA-N 396.428 4.096 0 40 GIAB Cn1c(SC[C@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 928765 AWFZBMFNNRTFLJ-CYBMUJFWSA-N 376.478 4.072 0 40 GIAB COc1cc([C@H](C)S(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 2044672 YXOJHGOHMFBDPY-INIZCTEOSA-N 396.464 4.449 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)n2n1 32871537 IYCNNHLCEYXXSM-GFCCVEGCSA-N 387.468 4.431 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Oc1ccc(Cl)cc1C 32911097 XFJMNLWHXNGFLJ-AWEZNQCLSA-N 376.836 4.370 0 40 GIAB COc1cc(CNc2nc(CN3CCCCC3)nc3sc(C)c(C)c23)ccn1 32906781 STVWQFQWDPUDHN-UHFFFAOYSA-N 397.548 4.310 0 40 GIAB CCc1ccc(-c2noc(CN(C)CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 7919079 AAICCKLPAJMNHD-UHFFFAOYSA-N 392.503 4.295 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 7929412 CFBYTIQNMVGNNI-NSHDSACASA-N 394.652 4.061 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(C)cc1C 7939839 JVSUZINLCRZSKL-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB CCCCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1 33028701 NSRZNAKEHGRTLM-UHFFFAOYSA-N 392.496 4.197 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccccc1C(=O)c1ccccc1 8133307 YGLDTAVKKMKDSL-UHFFFAOYSA-N 398.506 4.443 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccccc2)n1)NCc1ccccc1 33325138 KVRCQJOJYIXMAY-UHFFFAOYSA-N 385.423 4.099 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(I)cc1 683026 OBFABMKTTRUDMI-LBPRGKRZSA-N 381.213 4.006 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@H]1c1ccncc1 22960280 GTIUJGKZMSZXCQ-AWEZNQCLSA-N 390.814 4.280 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 23050733 KHDCXNVDVJCIEN-UHFFFAOYSA-N 397.544 4.058 0 40 GIAB COC(=O)c1ccc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 956563 ADFFDTNTZQCNEG-UHFFFAOYSA-N 394.427 4.099 0 40 GIAB C[C@@H](C(=O)NCc1ccccc1CN1CCC[C@@H](C)C1)n1cnc2ccccc21 105681493 BKSKKYZKRVDZJK-MOPGFXCFSA-N 390.531 4.146 0 40 GIAB CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccc(F)cc4)sc3nc2C1 1244221 JAPLRDOJYMOJHP-UHFFFAOYSA-N 383.448 4.425 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)c1 12525255 IYWOTEXIVXEFJN-UHFFFAOYSA-N 397.431 4.471 0 40 GIAB CNC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)on2)sc2c1CCCC2 61997272 WFKLGNXXDJKIAR-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB COc1cc(CC(=O)OCc2ccc(Cl)cc2Cl)cc(OC)c1OC 3278572 IZHBNUOPBDLYBS-UHFFFAOYSA-N 385.243 4.305 0 40 GIAB CCc1nnsc1C(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1 26041293 BHGCEXYKHHZZNM-UHFFFAOYSA-N 378.910 4.362 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)N[C@@H]1CCOc2c(Cl)cccc21 56805007 KZHMNFVRECKVHZ-HXUWFJFHSA-N 399.922 4.259 0 40 GIAB C[S@@](=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 57659371 DKNDTNSCLDXJCR-MHZLTWQESA-N 377.509 4.309 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10330768 GVHHDYQPPCSQQD-UHFFFAOYSA-N 393.531 4.455 0 40 GIAB COc1ccc2c(c1)OC[C@@H](C(=O)Oc1ccc(-c3nc(C)cs3)cc1)C2 84271408 BLNVTQLFZFIJAE-INIZCTEOSA-N 381.453 4.284 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)on2)sc2c1CCC2 27794951 MFFSZRNZYKFTDV-UHFFFAOYSA-N 382.441 4.239 0 40 GIAB C[C@@H]1CN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)C[C@@H](C)O1 58364664 MNAPDEKACQWNNM-ZIAGYGMSSA-N 376.403 4.281 0 40 GIAB COc1cccc(CNC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 12756660 ORDVWYFVRJRJRA-OAQYLSRUSA-N 384.476 4.053 0 40 GIAB Cc1nc(COc2ccc(C(=O)N[C@@H]3CCC(C)(C)c4ccccc43)cc2)no1 58424912 LSCYXGSQUQOFON-HXUWFJFHSA-N 391.471 4.500 0 40 GIAB Cc1c(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)oc2ccc(F)cc12 12738776 ZNOCPAUVYCDKTM-SFHVURJKSA-N 381.382 4.272 0 40 GIAB COC(=O)C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1Cl 12857448 RBTXDSQTLZLWMD-FQEVSTJZSA-N 381.859 4.456 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1 3452480 GIEABRABMMLPPK-CYBMUJFWSA-N 385.485 4.261 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1cccc(Cl)c1 12909523 NXMCHSLYKQTXOG-ZFWWWQNUSA-N 376.909 4.131 0 40 GIAB COc1cccc(-c2noc(CN3CCC[C@@H]3c3cc(OC)ccc3OC)n2)c1 12998769 NBKHCTMBXNMUTC-LJQANCHMSA-N 395.459 4.100 0 40 GIAB COc1ccccc1N1CCN(C(=O)CSc2ccc3ccccc3c2)CC1 3620923 FSHCHDQDKXTJIH-UHFFFAOYSA-N 392.524 4.289 0 40 GIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(C)c3ccccc23)S1 408814658 GGPVOXCKJYDERA-UHFFFAOYSA-N 378.477 4.258 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(C(F)(F)F)cc1 8395000 QUHPAOJLBLNGMK-UHFFFAOYSA-N 380.391 4.173 0 40 GIAB Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2[nH]ncc12 63714748 CVLMXWFIXRPBJI-UHFFFAOYSA-N 394.438 4.371 0 40 GIAB COC(=O)[C@@H](Cc1ccccc1Cl)c1cc(=O)oc2c(C)c(OC)ccc12 13691372 CSRWZQQTNWBUCN-INIZCTEOSA-N 386.831 4.263 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(C)n(C2CC2)c1C 14168351 XXFYMWCKSLZZBE-UHFFFAOYSA-N 376.504 4.231 0 40 GIAB COc1ccc(C(=O)COC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1 14245642 RVKIZTZCYXBMSH-NYYWCZLTSA-N 380.318 4.033 0 40 GIAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc(Sc2nc3ccccc3[nH]2)cc1 8705457 RCNOOFYDFBCQAR-UHFFFAOYSA-N 391.500 4.246 0 40 GIAB CN(Cc1ccccc1)CC1CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1 66676131 OLJJNCFJANKNKF-UHFFFAOYSA-N 379.479 4.291 0 40 GIAB O=C(NC1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 4888496 VOLVZCYYGGEKQD-UHFFFAOYSA-N 391.393 4.132 0 40 GIAB C[C@H](Nc1ccc(N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 5827486 SBMACMRXQXFPPT-ZDUSSCGKSA-N 394.302 4.269 0 40 GIAB C[C@H]1Sc2ccc(C(=O)OCc3cc(-c4ccccc4)on3)cc2NC1=O 18492058 LBKBCQHILDZPDU-GFCCVEGCSA-N 380.425 4.131 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 7136283 AELYCRDLOMMMFS-OHZJNBGDSA-N 395.480 4.151 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17862498 HMGLOWXPANVKNZ-ZLNRFVROSA-N 398.462 4.042 0 40 GIAB C[C@H]1C[C@@H](OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C(=O)O1 7394108 HSAJXEHMNJSTSE-BLLLJJGKSA-N 399.493 4.449 0 40 GIAB CSCc1cccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)c1 7824839 QQPIKPKKFAUUET-UHFFFAOYSA-N 379.529 4.341 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)c1 408702349 DLEROEVCPXDCJI-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccc(I)cc3)oc12 408567989 HLPBOURRNILTGI-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1C(F)(F)F 20258484 LEBGXNOBBZNZBV-UHFFFAOYSA-N 388.392 4.125 0 40 GIAB CC1CCN(CCc2cccc(NC(=O)[C@H](C)Sc3ccccn3)c2)CC1 95455899 RZOCAKVOMOODGU-SFHVURJKSA-N 383.561 4.475 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc1O 95479288 ZDABSBYHTUIAII-GOSISDBHSA-N 385.420 4.150 0 40 GIAB O=C(Nc1cc(Cl)ccc1-c1nc2ccccc2[nH]c1=O)c1ccccc1 95945963 PEYMRWFDEWGREU-UHFFFAOYSA-N 375.815 4.496 0 40 GIAB O=C(NN(Cc1ccccc1)c1ccccc1)c1c(Cl)nc2ccccn12 89832656 XFROIPXHJHSTIJ-UHFFFAOYSA-N 376.847 4.339 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)c1 409410893 RYTBYMAZEMIUNS-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 409410988 BWQBTLDBXXTHCT-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB CC[C@@H](C)N1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409015780 BEEYHCZNVYYOFG-PGSWQMMVSA-N 384.251 4.013 0 40 GIAB COc1cc(CN(C)C(=O)c2ccc3ccccc3c2O)ccc1OC(F)F 32727277 UIPGNARJQBPMLO-UHFFFAOYSA-N 387.382 4.428 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)c2n[nH]cc2c1 517764368 NREZOPXTBPEVTA-SFHVURJKSA-N 387.443 4.289 0 40 GIAB COc1ccc(CNCC(OCc2ccccc2)OCc2ccccc2)cc1O 3847464 DVJCKPSEAUCXFE-UHFFFAOYSA-N 393.483 4.250 0 40 GIAB biogenic CCCOc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 218983504 LHNBDTIAJVUGFH-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB CC(C)CC(=O)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1 32902637 VMBLSWFYHGVQQI-UHFFFAOYSA-N 375.896 4.286 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 72357922 KYALPOKNVIAVQP-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CC 224242679 UHNJTWFSEGGZMK-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529267 VTSQGNSGIPIVLS-LJQANCHMSA-N 388.533 4.104 0 40 GIAB O=C(O)[C@H](Cc1ccc(I)cc1)Sc1ccccc1 225069224 NHKGQWPQFWSMGX-AWEZNQCLSA-N 384.238 4.079 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224681928 GBZANKJXHAYQCL-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(C(=O)N(C)C)cc1 225680146 JWUXVUXABISPGQ-GOSISDBHSA-N 397.544 4.286 0 40 GIAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N(C)c2ccccc2)c1 224122549 PVDMYWNUKWKFQL-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1ccccc1CN1CCCC1 224800811 QUMQICLPEGVOFQ-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB CCCOC(=O)c1ccc(Nc2ccc(I)cc2)c(N)c1 225424833 HSPOPMAWEUAYIK-UHFFFAOYSA-N 396.228 4.184 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(Br)cs1 222814725 ZOUZUSYYECQKTL-ZIAGYGMSSA-N 382.352 4.287 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224692019 UAARBIVAJSZHEG-FQEVSTJZSA-N 396.531 4.098 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCC1(c2ccccc2)CCOCC1 225614314 PLTDVZWJKTUIGF-JOCHJYFZSA-N 381.516 4.325 0 40 GIAB CCOc1ccc(C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1Cl 224855069 JPIULYSFMHRHBN-UHFFFAOYSA-N 377.868 4.465 0 40 GIAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 225590009 MIPXHDQNLKYFCA-LBPRGKRZSA-N 379.715 4.249 0 40 GIAB O=C(CCc1cccnc1)N1CCC[C@@]2(CCCN2Cc2cccc(Cl)c2)C1 96214584 IHCMLMJMMFJIGW-HSZRJFAPSA-N 397.950 4.325 0 40 GIAB Cn1cc(CCNC(=O)c2ccc(N3CCCCC3)cc2)c2cc(F)ccc21 141556232 XSQYNKGOYCMMJU-UHFFFAOYSA-N 379.479 4.280 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2c(CC)cccc2CC)C1 244539323 ZXRNYLNAYOFRJZ-GOSISDBHSA-N 380.488 4.202 0 40 GIAB CCOc1cc(C(=O)N2CCCc3occc3C2)ccc1OCc1cccnc1 585083991 MVXDBEPEEMKHRY-UHFFFAOYSA-N 392.455 4.241 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257273354 NGESNLPQHABCHX-FQEVSTJZSA-N 380.419 4.147 0 40 GIAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccccc2Cl)c(=O)c1Cl 90610148 SGEVVSRHCHNNQJ-UHFFFAOYSA-N 388.254 4.164 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@](O)(c1ccsc1)c1ccco1 390826814 CAOYGMASHWWACQ-SFHVURJKSA-N 392.864 4.061 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2ccccc2Br)CC1 100809400 MJVMWLICSMXTGU-GASCZTMLSA-N 383.330 4.375 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cccn(Cc2cccc(Cl)c2)c1=O 5270644 AJIKATMTNAQCMM-UHFFFAOYSA-N 395.871 4.412 0 40 GIAB O=C(O)[C@H]1CCCN1C(=O)c1ccc(COc2ccc(-c3ccccc3)cc2)o1 5604532 VTRDTDHQGGTYQU-HXUWFJFHSA-N 391.423 4.215 0 40 GIAB C[C@H](Sc1ccccc1Br)C(=O)NC(=O)Nc1ccccc1 11578017 HMKHSHCIJRBBQT-NSHDSACASA-N 379.279 4.278 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 12113081 PLOGIXXEKDDNIT-UHFFFAOYSA-N 396.512 4.166 0 40 GIAB COc1ccc(CCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)cc1 12184729 VQDGRLONZVVCHO-UHFFFAOYSA-N 389.484 4.325 0 40 GIAB Cc1ccc(CN2CCC(O)(Cn3ccc4nc(Cl)ccc43)CC2)s1 12337938 SBCPTDDOGUKMAT-UHFFFAOYSA-N 375.925 4.087 0 40 GIAB CCN(CC)c1ccc(NCc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 13086678 PYQNMNWAVHPGRD-UHFFFAOYSA-N 379.460 4.024 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 19081877 KRKFTHKVXUPRMG-GHTZIAJQSA-N 383.511 4.336 0 40 GIAB CC(C)C(=O)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19085159 WQTWUASREKQTFJ-SFHVURJKSA-N 387.487 4.254 0 40 GIAB Cc1c(-c2cc(C(=O)N3CCC(CCc4ccccc4F)CC3)no2)cnn1C 19554034 IVENAXPQEACMAP-UHFFFAOYSA-N 396.466 4.008 0 40 GIAB CCN1CCC[C@@](O)(c2nc(C)c(CCOc3ccc(F)c(F)c3)s2)CC1 19705432 OOGNFECQGFEIPU-FQEVSTJZSA-N 396.503 4.045 0 40 GIAB CCc1nc2ccccc2n1[C@H](C)C(=O)NCc1ccccc1N1CCCC1 19718460 MULVJPIAZLZJLF-QGZVFWFLSA-N 376.504 4.076 0 40 GIAB CC[C@H](C)[C@@H]([C@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1 38896943 PCUHBNWYHLQSBO-QRFRQXIXSA-N 393.524 4.417 0 40 GIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC(C)C)Cc3ccccc31)N2C 643577534 RQWGFYXAUNCOFW-RTWAWAEBSA-N 399.579 4.061 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC(c2cccs2)CC1 77099784 OMWBGYCJRYRBOI-UHFFFAOYSA-N 392.365 4.140 0 40 GIAB Cc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)cc1 16843579 CZWUNFVUMZLHQJ-UHFFFAOYSA-N 396.497 4.444 0 40 GIAB C[C@@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1 19939123 CYZNNRXMWOTKEW-ZDUSSCGKSA-N 398.919 4.495 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NC[C@H](O)c1ccc(SC)cc1 96103138 DAFFHYAZJHAIKC-IBGZPJMESA-N 381.497 4.424 0 40 GIAB COCCN(Cc1cccs1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 40007774 LXZFWRDLVXWSIW-UHFFFAOYSA-N 379.481 4.268 0 40 GIAB CCc1nn2c(=O)cc(CNc3ccccc3Oc3ccccc3)nc2s1 30290792 LONIEHOXXVANGT-UHFFFAOYSA-N 378.457 4.118 0 40 GIAB Cc1n[nH]cc1CNC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12 51383244 FMNOWQNFTOKJDF-UHFFFAOYSA-N 376.435 4.255 0 40 GIAB Cc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc(Cl)c2Cl)c(C)c1 52491610 HGOYXZKGITXRDZ-ZDUSSCGKSA-N 379.287 4.045 0 40 GIAB CCOC(=O)C1(c2ccccc2)SC(C(=O)OCC)(c2ccccc2)S1 1559396 DPAGRMHCUQHTMH-UHFFFAOYSA-N 388.510 4.299 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 1646592 ZAODIUKZHIERKY-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2cc(OC)ccc2n1 32868696 QBUZHCBWFQPVNT-UHFFFAOYSA-N 379.412 4.202 0 40 GIAB CC[C@H](Cc1ccccc1)N(CC)C(=O)Nc1ccccc1CN1CCOCC1 79105013 WLBVTWQVEXVERL-JOCHJYFZSA-N 395.547 4.394 0 40 GIAB O=C(COC(=O)c1ccccc1OC(F)F)Nc1cc(Cl)ccc1Cl 21751259 RRBCDBSGSCLZNT-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)C1=C(O)CCCC1=N2 102673110 WEZREOVBPDNAJD-KRWDZBQOSA-N 386.477 4.079 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)c1C 4252348 RVWVOCUIJFPJAW-CYBMUJFWSA-N 387.505 4.172 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N1 7155521 GKOLJLKREDKXTM-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@H](C)c3ccccc3)o2)c1 7540560 CHSGEMMPMGLJLM-OAHLLOKOSA-N 393.439 4.371 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3cc(C)c(Cl)c(C)c3)n2)c1 7759294 RPJITLYSNZGYKS-UHFFFAOYSA-N 399.878 4.353 0 40 GIAB Cc1ccc(-c2noc(COC(=O)CCC(=O)c3ccc(Cl)s3)n2)cc1 7973998 KWZGTUKFYQGRLC-UHFFFAOYSA-N 390.848 4.466 0 40 GIAB CN(CCOc1ccccc1)Cn1nc(C2CC2)n(-c2ccccc2)c1=S 33033939 JTLIXAZFDUTGQV-UHFFFAOYSA-N 380.517 4.249 0 40 GIAB COc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10328502 YEVJDXNEAUBBQL-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10330034 WKDUDKRQNJFTJO-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1c(Br)cnn1[C@H](C)C(=O)Nc1nc2c(Cl)cccc2s1 2803034 JYXMUPWHYWMAQP-MRVPVSSYSA-N 399.701 4.417 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccc(F)cc2F)cs1 17524502 KSVLAZXORFBUBG-UHFFFAOYSA-N 385.439 4.398 0 40 GIAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC2CCCC2)cc1 876887 JGTVNFPLLZCEHD-GYHWCHFESA-N 378.428 4.052 0 40 GIAB O=C1C[C@@H](c2nc(-c3cccs3)no2)CN1Cc1ccc(C(F)(F)F)cc1 23114833 GVHVULMKPLBQFQ-GFCCVEGCSA-N 393.390 4.333 0 40 GIAB O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100950254 RMJCSAXLYAXDGY-YMDUPTGGSA-N 380.532 4.019 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 12556200 QSMOIYLPQGZOJP-YJBOKZPZSA-N 387.277 4.195 0 40 GIAB Cc1nc(SCc2nc(N)nc(Nc3ccccc3)n2)n(C2CCCC2)c1C 12530880 WPPLDCVQJDPTKX-UHFFFAOYSA-N 395.536 4.418 0 40 GIAB CC[C@@H](C)CCCNc1nnc(SCC(=O)N2CCc3ccccc32)s1 3222297 MJMHTRXJRPAJKR-CQSZACIVSA-N 390.578 4.458 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NC(c1ccccc1)c1ccccc1 107195806 ABQKMLIRAZOWCY-UHFFFAOYSA-N 387.888 4.417 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2ccc(C)cc2C)s1 26035434 UVUHDYRNMHPTKZ-UHFFFAOYSA-N 399.541 4.162 0 40 GIAB O=C(CN(C1=NCCCS1)c1ccccc1)c1ccc(OC(F)F)cc1 28527212 YPKGCPVDVKIWDB-UHFFFAOYSA-N 376.428 4.470 0 40 GIAB O=C(NC1CC1)[C@H](Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1 10185471 CKPUHWRGZQXYGW-HXUWFJFHSA-N 392.528 4.328 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccc(F)cc1 44893517 TWXMSVFVQNMXEA-KRWDZBQOSA-N 394.406 4.007 0 40 GIAB Sc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccc(Cl)cc3)nn12 20799499 QTTZOHGFHWNPMD-UHFFFAOYSA-N 378.848 4.072 0 40 GIAB CCOC(=O)c1cc2c(nc1NC(=S)Nc1ccccc1)C[C@](C)(CC)OC2 8691043 FOJSFYSVCCQUQP-NRFANRHFSA-N 399.516 4.309 0 40 GIAB Cn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccco1 11152081 LMJRRASXWYDGQZ-UHFFFAOYSA-N 398.488 4.247 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1 12861080 SLOAUOFJVWXPLG-UHFFFAOYSA-N 381.863 4.216 0 40 GIAB Cc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1NC(=O)c1ccco1 3488155 KVTCPLSIJPQQSD-UHFFFAOYSA-N 381.359 4.019 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 3552201 YTCQGAVTDKLDJH-ZDUSSCGKSA-N 394.924 4.356 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccc(F)cc1 12911318 ZXZXLEWBHYJIRO-OAHLLOKOSA-N 393.462 4.143 0 40 GIAB CC(=O)NCCc1ccc(C(=O)c2cc3cc(Br)ccc3o2)s1 12918888 RZYMYNHZZJLNEG-UHFFFAOYSA-N 392.274 4.166 0 40 GIAB Cc1nccn1-c1cc(CNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)ccn1 64026253 GWVVHJPJNDAJCR-UHFFFAOYSA-N 397.891 4.216 0 40 GIAB C[C@H](NC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O)c1ccccc1 14136569 SLJPQYPJDZSQFZ-HNNXBMFYSA-N 389.480 4.002 0 40 GIAB COc1cc(OC)c(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1Cl 14202391 YTYAQNUCTOUDFX-UHFFFAOYSA-N 379.840 4.405 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 6570949 GNKMTNKSWSJXQP-UHFFFAOYSA-N 381.259 4.091 0 40 GIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1C 4688090 ZXVUPPOAXLMBNQ-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C 5601912 GGNLCXDKSGGRDA-UHFFFAOYSA-N 394.301 4.341 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](Sc1cccc[n+]1[O-])c1ccccc1 5779923 SMXPYIIHZWFKOU-HXUWFJFHSA-N 380.469 4.191 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1 113961278 VFOADQNWWCLZDL-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1nc(-c2cccs2)no1 7293671 VULAEGXAWJMOGQ-UHFFFAOYSA-N 394.456 4.017 0 40 GIAB CCOCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)ccc1OC 7522167 GXOXBQQXZGUBJT-ZDUSSCGKSA-N 391.851 4.069 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1F 68741071 DXOLNHXEWBBRJH-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CN(CC(=O)N(Cc1ccco1)CC(F)(F)F)[C@H]1CCCc2ccccc21 16699250 UOGDRVAVQZEZCF-SFHVURJKSA-N 380.410 4.180 0 40 GIAB Cc1cccc(-c2nc(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)cs2)c1 8230381 BKICMPIQDHDXJH-UHFFFAOYSA-N 391.496 4.192 0 40 GIAB COc1ccc([C@H](C)NC(=O)N2CCC(Nc3ccc(C)cc3)CC2)c(OC)c1 84155311 INVSKZRYLRAKRY-KRWDZBQOSA-N 397.519 4.359 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccsc3)C2)cc1 89980237 WCUMHLMFTCWATG-GOSISDBHSA-N 379.441 4.291 0 40 GIAB CCCCCNC(=O)C(=O)c1c(-c2ccc(OCC)cc2)cc2ccccn12 408680435 YXTMFWGMWCXGRY-UHFFFAOYSA-N 378.472 4.494 0 40 GIAB CC(C)C[C@H](C(=O)O)N1CC[C@@H](c2ccc(OCc3ccccc3)cc2)C1=O 38826943 CPTFTBBZWMBOCQ-LEWJYISDSA-N 381.472 4.081 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1 217523780 AMIKALMFJUIBHL-HNNXBMFYSA-N 394.537 4.154 0 40 GIAB Cc1nc2cc(NC(=O)c3coc(NC(=O)c4ccccc4)n3)ccc2s1 62023017 QZHXYSPRUHODFA-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB O=C1S/C(=C/c2cccc(F)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215180104 RAQYAZMTEYYXTH-FZSIALSZSA-N 391.807 4.444 0 40 GIAB O=c1cc(-c2ccncc2)nc2n(Cc3cccc(Cl)c3)c3ccccc3n12 40484727 QOFKJWOUTDLBIN-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 222784039 VIDTZKATKXVFPA-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224132933 SFJGCOXRPXRWDE-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 44911452 WYMRQCIIQWMMTF-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)NCc1cccc(CN2CCCCC2)c1 224698992 NNUGBGNJFHGDGG-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224828161 IVUASWVJHRYUBF-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB Cc1cc(S(=O)(=O)Nc2c(Cl)cccc2Cl)ccc1N1CCCC1=O 44884730 BHBBAUOJPJGPLH-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(F)c2)cc1N(C)S(=O)(=O)c1ccccc1 224293025 RMWFZIAENFSCMH-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2ccccc2)c1 225290686 AUXDTRRFZNUOPE-UHFFFAOYSA-N 394.949 4.346 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 222458801 KWXXXIDAXWSGQP-NRFANRHFSA-N 398.572 4.419 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225048029 QHELBFSAWDZOTL-ZDUSSCGKSA-N 378.453 4.159 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 224539263 VMIGWJHPXSRSSW-JXMROGBWSA-N 392.543 4.355 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)c2C)n1 49729920 LICVCQOIPWBBHB-ZKYUUJBMSA-N 397.567 4.015 0 40 GIAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCCCC4)CC3)ncn2)cc1 49401752 WGKJFPACLXDLRB-UHFFFAOYSA-N 394.519 4.060 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872843 QNWDHWBLVCKVAX-IBGZPJMESA-N 380.532 4.490 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224632217 XDWUDOJUVURMHC-SFHVURJKSA-N 384.545 4.031 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21)NC1CCC1 96052768 PZOYXRAWJLFDHG-FQEVSTJZSA-N 389.543 4.162 0 40 GIAB COCCC(=O)N[C@@H]1C[C@H](c2cccc(C(F)(F)F)c2)O[C@@H]2CCCC[C@@H]12 257293428 QPKDXTVXURCJAE-BSDSXHPESA-N 385.426 4.247 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)c1 257255123 KGELGDSSAXLCJJ-IBGZPJMESA-N 398.894 4.178 0 40 GIAB COc1ccc(SCC2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)cc1 90608260 ZFFYKSHPHLDYHJ-QGZVFWFLSA-N 385.529 4.493 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)o1)c1ccccc1Br 390829852 HBNNHCLOELOLIJ-AWEZNQCLSA-N 392.274 4.234 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c1 5949449 NTZLEMTWAXSERE-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB Cc1cc(-c2cncnc2C2CCN(C(=O)c3ccc4ncccc4c3)CC2)on1 12117152 OLPAUJVRVCMAGP-UHFFFAOYSA-N 399.454 4.008 0 40 GIAB CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1cccc(OC)c1 13479928 KSNIRHMMJZZXDL-UHFFFAOYSA-N 380.444 4.010 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)c1 15344750 SRKOJUVAEVDNJD-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)c1ccccc1 18209763 HSNNGRZIBLGUMY-XJKSGUPXSA-N 390.365 4.413 0 40 GIAB NC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)C2CCCC2)C1 19331540 XEEIKQVCMSPPRQ-QHCPKHFHSA-N 396.556 4.242 0 40 GIAB O=C(CCCc1ccc(F)cc1)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21 19333607 NYSGPXFVEPFELU-MQSCRBSSSA-N 384.470 4.034 0 40 GIAB Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccncc3)n[nH]2)cc1F 19703673 ZFCWYATZGDQQGN-NRFANRHFSA-N 384.430 4.042 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 19934399 OIOUIQHJYAJSCV-QFIPXVFZSA-N 394.515 4.335 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 6479077 XFUIAJNBSFNIFL-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3C[C@@H](C)C[C@H](C)C3)c(C)cc2N)cc1OC 226331398 CQOMSENLQRVHLA-GJZGRUSLSA-N 397.519 4.329 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2)C1 19580383 XCZCTJHEUAZFDT-SANMLTNESA-N 399.538 4.272 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 3229941 FFUHTVZIINWCDM-HOTGVXAUSA-N 377.912 4.485 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3cccc(C)c3C)n2N2CCOCC2)cc1 7572745 ZTKMPEGRCZLFID-FCQUAONHSA-N 379.529 4.342 0 40 GIAB COCCn1c([C@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2)nc2ccccc21 7545197 HOPBMKQECASBKK-SFHVURJKSA-N 377.488 4.128 0 40 GIAB CCCN1C(=O)CCc2cc(NC(=O)c3ccc(OCC)c(OCC)c3)ccc21 9107167 AFLCPBCRRBPHIM-UHFFFAOYSA-N 396.487 4.426 0 40 GIAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1 10509502 MTDOKYPCLXSVAQ-UHFFFAOYSA-N 387.414 4.245 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCC([C@H](O)c2ccccc2)CC1 31267824 XBECVCDOFQGFLK-OAQYLSRUSA-N 376.456 4.236 0 40 GIAB O=C1CCc2cc(OCC[S@@](=O)Cc3cccc4ccccc34)ccc2N1 101720434 VLZLLNDVCSCZMA-MHZLTWQESA-N 379.481 4.052 0 40 GIAB COc1ccc2cc(C)c3nnc(SCC(=O)N4[C@@H](C)CCC[C@@H]4C)n3c2c1 928423 RWLLJJUGIQNWIN-GJZGRUSLSA-N 398.532 4.081 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2)c(C)c1 1507159 YNENNUXJTOQPCS-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB O=C(c1cc(F)ccc1Br)N(C[C@@H]1CCOC1)c1ccccc1 32827488 WLYPINQOJMNHGD-ZDUSSCGKSA-N 378.241 4.272 0 40 GIAB CC(C)c1cc(-c2nnc3sc(-c4ccc(Cl)cc4F)nn23)n(C)n1 79486370 RXCSUFOZWZQGCF-UHFFFAOYSA-N 376.848 4.169 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1 21669664 DWCNAFMIOYKRFK-UHFFFAOYSA-N 386.477 4.027 0 40 GIAB COc1cc(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1 21636203 CICBORVQPFVJIR-UHFFFAOYSA-N 394.471 4.184 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1ccc(O)cc1 4130137 QHNGUWIHTAKWLD-CQSZACIVSA-N 382.489 4.098 0 40 GIAB O=C(c1ccc(SCc2nc3ccccc3n2C(F)F)nc1)N1CCCC1 32907215 TVSOAJVWCVTHKE-UHFFFAOYSA-N 388.443 4.355 0 40 GIAB CCOC(=O)c1ccc(Nc2ccc(-c3ccc(OC)c(OC)c3)nn2)cc1 4859062 OVBQZDNXDQONNT-UHFFFAOYSA-N 379.416 4.081 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1SCCOC 18173151 BEYWLKLOLIFYHY-UHFFFAOYSA-N 386.517 4.207 0 40 GIAB Cc1ccccc1OCCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 6066461 WAVWTZZTCALUNU-KRWDZBQOSA-N 396.512 4.055 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 6316345 FHYKOROARZCLFR-CALCHBBNSA-N 386.517 4.199 0 40 GIAB CCN(CC)CCn1c(C)c(C)c2c1ncn1nc(-c3cccc(C)c3)nc21 21801844 SVFGMJDDWOAVPA-UHFFFAOYSA-N 376.508 4.013 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1C 6602782 FHMYVUGKWVIRMB-RDTXWAMCSA-N 396.516 4.058 0 40 GIAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 6925057 JEKYBNHMSILYQO-UCFCWBNQSA-N 395.499 4.218 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 7605376 SJINQEWSERUKFF-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CC(=O)N[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cc(C)cc21 8047793 MVXYNTHDGNGONO-QGZVFWFLSA-N 377.271 4.334 0 40 GIAB Cc1ccc(N2C(=O)N(CC(=O)Nc3c(C)cc(C)cc3Cl)C(=O)[C@H]2C)cc1 8637978 PFJFXNMABVZRQT-OAHLLOKOSA-N 399.878 4.061 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1 22876743 MRKOFUKGTKWGET-FGZHOGPDSA-N 381.472 4.230 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1)c1ccccc1 22882605 BHAXLEQDFLNDDQ-UHFFFAOYSA-N 399.450 4.083 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 868784 UKAUPWVVVABNBV-JOCHJYFZSA-N 380.465 4.483 0 40 GIAB COc1ccc2cc(CNc3cc(S(C)(=O)=O)ccc3C)c(Cl)nc2c1 23627065 CODIGDNDYFZDHL-UHFFFAOYSA-N 390.892 4.221 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28237761 VDNBZKWKHQWXDY-JTQLQIEISA-N 375.778 4.462 0 40 GIAB O=C(NCc1nn(-c2ccccc2)c2c1CCC2)C1(c2cccc(Cl)c2)CC1 69978697 AMHXUVDNASKYPP-UHFFFAOYSA-N 391.902 4.362 0 40 GIAB Cc1c(NC(=O)/C=C/c2ccco2)cccc1C(=O)N1CCc2sccc2C1 26046063 IYUHBGKYQACBJT-BQYQJAHWSA-N 392.480 4.500 0 40 GIAB Cc1ccc(N(C(=O)c2cnn(-c3ccccn3)c2C)C2CCCCC2)nc1 108203693 KZUCMJFYLLAFCK-UHFFFAOYSA-N 375.476 4.259 0 40 GIAB CCOC(=O)c1c(CN(C)Cc2cccc(OC)c2)nc2ccccc2c1C 57688807 LYIUZSKRMHCGOU-UHFFFAOYSA-N 378.472 4.361 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cccc(C)c4)c3)nn12 20609614 MJJBEQFWVHDZDR-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB O=C(Cc1csc(NC(=O)C2CC2)n1)Oc1ccc(-c2ccccc2)cc1 58129536 QULPCMSBOAPMLA-UHFFFAOYSA-N 378.453 4.307 0 40 GIAB CCN(CC)C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 58167406 SAWDZLKTJUJXMF-UHFFFAOYSA-N 396.418 4.173 0 40 GIAB O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100986849 WAGZRJUINRGTPW-PWNYLBOHSA-N 380.532 4.019 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@@H](c2ccccc2)C(C)C)cc1 58392328 SSPONUREBFWYDE-LJQANCHMSA-N 380.517 4.056 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)c1cn2c3c(cccc3c1=O)CCC2 22235145 IZPLRJOHMFUJMG-UHFFFAOYSA-N 387.266 4.185 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 45293334 UBZZJUQPMKLBBS-UHFFFAOYSA-N 375.516 4.271 0 40 GIAB CC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1 2368222 HUUGNZZBQUURIV-INIZCTEOSA-N 375.428 4.358 0 40 GIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N(Cc3cccnc3)C3CC3)ccc21 28517522 VJVBOCUMXZFJSN-HSZRJFAPSA-N 398.462 4.341 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3onc(C)c23)cc1 36618377 ABUHMPKPYKQHNO-UHFFFAOYSA-N 387.395 4.488 0 40 GIAB COCCNC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3F)c12 36618445 VHEZQVUEAZFVFW-UHFFFAOYSA-N 397.431 4.134 0 40 GIAB O=C(c1c[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 12786278 WPVDRQBZVXNFNQ-UHFFFAOYSA-N 387.405 4.145 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(C)cn3)c2)cc1 12793390 AYPXNSQDOCZXAP-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB Cc1nn(Cn2ccc(C(=O)Nc3c(Cl)cccc3Cl)n2)c(C)c1Cl 28236240 UKINSWIUNAHLRA-UHFFFAOYSA-N 398.681 4.415 0 40 GIAB C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1)C1CC1 9379270 PAVDAVJKSARDTE-MRXNPFEDSA-N 397.482 4.070 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 12936032 VXYBVAQJVSOUNF-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccco1 12983349 YWVYRQFFZOCSTJ-CQSZACIVSA-N 383.831 4.420 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(F)cc1 49388197 ZSWMXBIWFCTTQG-LJQANCHMSA-N 391.508 4.278 0 40 GIAB CC(C)CCC[C@H](C)NC(=O)CCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 4042942 OBCWVGWBNHQUML-PCCBWWKXSA-N 394.600 4.295 0 40 GIAB biogenic COc1c(C)cccc1C(=O)NC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 408619677 GYGIVLFREOPBHJ-HIGJEIRPSA-N 386.561 4.213 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 6112657 AXSGJZFDQFXCKM-INIZCTEOSA-N 389.430 4.431 0 40 GIAB biogenic Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3ccccc3C)no2)c(C)c1 26860094 ZNCJSLQFSTYYDJ-UHFFFAOYSA-N 378.476 4.041 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)n2-c2cccc(C)c2)c1C 5357322 LBNQZIDHYAPOCR-UHFFFAOYSA-N 382.489 4.007 0 40 GIAB O=C1CC2(CCCCC2)C(=O)N1CN1CCC(c2nc3ccccc3s2)CC1 14189377 QRGWODBKDMDFHX-UHFFFAOYSA-N 397.544 4.143 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 14401338 BHWRKLCQKXVQRU-INIZCTEOSA-N 392.430 4.162 0 40 GIAB COc1ccc(CCN2C(=O)CC[C@H]2c2cn(C)c3ccccc23)cc1OC 4748749 YWFGNGZKIQAMNI-FQEVSTJZSA-N 378.472 4.102 0 40 GIAB Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)no1 4735854 OCABMRQOXXXPNO-UHFFFAOYSA-N 378.457 4.112 0 40 GIAB CCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)cc1 6811486 KGSVSECJVFLWGU-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CNCc2cccc(Cl)c2)cc1 6936213 WLYLYKAISWXRNZ-OAQYLSRUSA-N 395.886 4.101 0 40 GIAB O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC([C@H](O)c2ccccc2)CC1 67571912 DDQQCFJXWCKWHA-GOSISDBHSA-N 381.369 4.430 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cccc(Cl)c3)n2)cc1 7759800 LUXFRJPWQQVZPR-CQSZACIVSA-N 385.851 4.124 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Cl)cc1F 7927269 MQPSKTAAZLUUDU-AWEZNQCLSA-N 382.888 4.160 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NCC2(N3CCCCC3)CCCCC2)s1 7983918 WVQORQXMJKRBEK-UHFFFAOYSA-N 376.566 4.324 0 40 GIAB Cc1cc(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nc(C(C)C)n1 16454391 DHCOGGJQRQZTLY-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)c1 20495848 IABMHGBDAFBYQO-SFHVURJKSA-N 377.488 4.190 0 40 GIAB Cc1csc([C@@H](C)NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 69325925 BMAHHZAREYHHLG-CYBMUJFWSA-N 398.454 4.063 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)c1sc(-c2ccc(F)cc2)nc1C 8366752 RTSXPIOBCKGSNF-UHFFFAOYSA-N 397.475 4.189 0 40 GIAB COC(=O)c1sc2cc(NC(=S)N[C@H](C)[C@H]3CCCO3)ccc2c1Cl 17081633 ZRBLJKVNYNTZSF-BXKDBHETSA-N 398.937 4.195 0 40 GIAB O[C@]1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2 22407974 MEWBZCGDJPBOMN-FQEVSTJZSA-N 386.313 4.099 0 40 GIAB O=C(N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl)c1cccs1 19805924 XITKJZPSERMPDZ-CQSZACIVSA-N 377.724 4.007 0 40 GIAB c1cc(-c2ccncc2)n2cc([C@H]3CN(Cc4ccsc4)CCO3)nc2c1 306144425 ZERZCBNKNLUPLN-HXUWFJFHSA-N 376.485 4.031 0 40 GIAB CC[C@H]1NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O 72311027 ICAOTIUSIURRQD-GOSISDBHSA-N 394.862 4.023 0 40 GIAB Cn1c(=O)oc2cc(NC(=O)C(C)(C)c3cccc(C(F)(F)F)c3)ccc21 84370375 XJPRSAZUORPRGG-UHFFFAOYSA-N 378.350 4.067 0 40 GIAB COc1ccc(C(=O)N[C@@]2(CO)C[C@@H](C)CC(C)(C)C2)cc1-c1ccccn1 95940630 KMMLWRPMIRIXNV-HJPURHCSSA-N 382.504 4.064 0 40 GIAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2CC)cc1 408648175 VPISWCCHBAPTOF-UHFFFAOYSA-N 396.487 4.102 0 40 GIAB CCc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409122563 ZPSBDLRYWUFLPE-IBGZPJMESA-N 377.440 4.315 0 40 GIAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccccc3C)o2)cc1C 408564491 YTRQVYBYSWCESF-UHFFFAOYSA-N 392.455 4.152 0 40 GIAB O=C(NCCOc1ccc2ccccc2c1)C1(c2ccccc2)CCOCC1 33021421 YQIWDXTUOHYMGV-UHFFFAOYSA-N 375.468 4.083 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccccc2F)CC1 30861076 OAEKQGWFFOGGOP-HSZRJFAPSA-N 392.474 4.485 0 40 GIAB CC[C@@H]1CCCc2sc(NC(=O)c3cn(Cc4cccc(F)c4)nn3)nc21 1537212745 CCHVFLPQYAERNN-CYBMUJFWSA-N 385.468 4.004 0 40 GIAB O=C(CSC1=NC2(CCCC2)N=C1c1ccccc1)N1CCc2ccccc21 71769094 VXEWMZPSKZBEHV-UHFFFAOYSA-N 389.524 4.481 0 40 GIAB C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C 35636526 VJVSRTMPQCZFKD-RXVVDRJESA-N 397.515 4.051 0 40 GIAB in-vitro CC[C@H](NC(=O)COc1ccc(Cl)c(C)c1)c1ccc(OC)c(OC)c1 218941672 JWUUMHABZXPREN-KRWDZBQOSA-N 377.868 4.312 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 30316545 CGTXRSWOJZVAQA-JTQLQIEISA-N 391.254 4.052 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 219550545 CAELSZYEMUUJFG-OXQOHEQNSA-N 383.488 4.498 0 40 GIAB COc1cc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(N)c2cc1OC 78874065 GJBLYTPSTBMCSE-SNVBAGLBSA-N 392.381 4.421 0 40 GIAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1OC 222933252 NJXOCUPFSIWYQS-LLVKDONJSA-N 376.250 4.058 0 40 GIAB CC[C@H](NC(=O)CCc1cccc2ccccc12)c1ccc(S(C)(=O)=O)cc1 222678876 AEZJGPQLZMNFFS-QFIPXVFZSA-N 395.524 4.443 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224164261 HQSOSLBVTMDDKP-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)C1 45887175 NXDIJSGQJMKCRN-AWEZNQCLSA-N 398.846 4.373 0 40 GIAB O=C(c1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)N1CCOCC1 41127550 IFCNQCSWGFXXTB-UHFFFAOYSA-N 377.227 4.274 0 40 GIAB CCc1ccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 225833987 UBJMHKFOVGLULR-UHFFFAOYSA-N 392.546 4.366 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223027647 QMRGKEXHELYISL-DLBZAZTESA-N 386.923 4.215 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225650564 NNCSGOJPVSIHBG-HMFYCAOWSA-N 376.541 4.187 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222709179 LIWOWGULMWJXAY-LJQANCHMSA-N 396.531 4.014 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)cc1 224188531 AWAIJKBYAPUUOZ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1ccc(NC(=S)Nc2ccccc2C(=O)NCc2cccnc2)cc1 225454984 NQPWJCYBOSHHTC-UHFFFAOYSA-N 376.485 4.129 0 40 GIAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222781007 CDVPHOPHOJKPOX-LJQANCHMSA-N 396.531 4.014 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(N2CCCCC2)ncn1 77200523 MUXXEVKZUNWFRU-UHFFFAOYSA-N 381.358 4.010 0 40 GIAB O=C(NCCc1ccccc1)N[C@@H]1CCC[C@H](OC(=O)Nc2ccc(F)cc2)C1 77200395 IDTUFSLILBNHCT-UXHICEINSA-N 399.466 4.227 0 40 GIAB CCC(CC)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224275030 LDKSBGDPZDCKLG-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB CCCC[C@@H](CC)CNC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224312330 BROKJXCUUYGIJY-UYAOXDASSA-N 396.597 4.181 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)ccc1OC(C)C 223192648 NFUKXSXULYBOBB-QGZVFWFLSA-N 397.515 4.445 0 40 GIAB COC(=O)c1cc(NC(=O)C2(OC)CCCCCC2)ccc1OCC(C)C 225806228 NVHRQRVWXSYSTE-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB COc1cc(NC(=O)NCC[C@@H](O)c2cccc3ccccc23)cc(OC)c1 77119099 OACHTGNGFUNIIE-OAQYLSRUSA-N 380.444 4.102 0 40 GIAB CCc1ccc([C@H](C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1 223308913 YLKZIWARPLCAKI-LBPRGKRZSA-N 398.322 4.060 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Br)c(F)c2)cc1Cl 95067934 AYWPFVHPUGYLRT-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB Cc1nc(Nc2ccc(OC(F)(F)F)cc2)cc(C(=O)N2CCCCC2)n1 96182797 RQPHBGZHPFSXNH-UHFFFAOYSA-N 380.370 4.053 0 40 GIAB CCCCN(CC)C(=O)c1ccnn1-c1ccc2ccc(-c3cccnc3)cn12 96037998 COBHQVMZVHPMLD-UHFFFAOYSA-N 387.487 4.449 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260817050 VPZJWYBMVHSAOQ-GCJKJVERSA-N 376.541 4.474 0 40 GIAB CCCN(C(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)[C@@H]1CCCc2cccnc21 613625488 CQLDRPCCPNQTKH-HXUWFJFHSA-N 391.515 4.265 0 40 GIAB Cc1cccc(C)c1[C@H]1CCCN1C(=O)NCCc1cnc2c(Cl)cnn2c1 661250692 CQFNPBKVJZPYRO-GOSISDBHSA-N 397.910 4.089 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1C 605033921 LAAOEUTUKYQNBN-WIBUTAKZSA-N 393.553 4.093 0 40 GIAB C[C@H]1CN(C(=O)NCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)CCO1 1246803375 RIBIHFUOBGTXEV-LBPRGKRZSA-N 396.821 4.341 0 40 GIAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)c1cc(F)ccc1F 51288137 OJLIGWCOSWYEDO-HXUWFJFHSA-N 378.378 4.075 0 40 GIAB Cc1ccccc1C[C@@H](NCc1ccc(CN2CCC(O)CC2)cc1)C1CC1 585081412 BFABDYLEKDUVMK-RUZDIDTESA-N 378.560 4.063 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1 6120382 CUQJPWLFGZLXOU-FIFPYPGSSA-N 388.423 4.021 0 40 GIAB CCOc1cc(C(=O)Nc2cccc(OC)c2)cc(Br)c1OC 5980202 HSVWQEPLCMLQNC-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Cn1c(CNc2ncc(-c3ccccn3)c(-c3ccco3)n2)nc2ccccc21 12088356 SOMQUHHLZJUZNE-UHFFFAOYSA-N 382.427 4.297 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2cccc(F)c2)C1 12238706 OSWYWOMVZHXGRN-LJQANCHMSA-N 376.435 4.121 0 40 GIAB Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(Cc2cccc(Cl)c2)n1 17077885 ZCURDBYGFHNPSM-UHFFFAOYSA-N 380.883 4.003 0 40 GIAB Cc1ccccc1CC(=O)N1CCCC[C@@H]1c1nn(C)cc1-c1onc(C)c1C 19237078 DIWQEJIMQZIWJB-HXUWFJFHSA-N 392.503 4.297 0 40 GIAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3nc(-c4cccc(C)c4)no3)[nH]n2)cc1 19666504 YJMSRMPJRSEWLM-HNNXBMFYSA-N 387.443 4.235 0 40 GIAB COC(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1 19894516 SRHMEXSXPFXKSV-UHFFFAOYSA-N 386.404 4.107 0 40 GIAB Cc1cc2ccncc2n1CC1(O)C[C@@H]2CC[C@H](C1)N2Cc1cccc(F)c1F 19127154 ZLUACUYDIJZAEL-LIMIJEPZSA-N 397.469 4.181 0 40 GIAB CCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 5372373 CEALPCFIOLNOJT-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc3ccc4ccccc4c3s2)cc1 10252551 WSLZNYOIBBZODY-UHFFFAOYSA-N 396.493 4.034 0 40 GIAB Cc1ccccc1-c1ccc(N2CCN(Cc3csc(C4CC4)n3)CC2)nn1 1775974771 PMBFROIQZSWCAR-UHFFFAOYSA-N 391.544 4.108 0 40 GIAB O=C(Cc1ccc2c(c1)OCO2)N1CCS[C@H](c2ccccc2Cl)CC1 206997122 XFABLPLGDZRVPU-IBGZPJMESA-N 389.904 4.318 0 40 GIAB CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccc(Br)cc1 4304928 XQEGAAHGXUJEMR-UHFFFAOYSA-N 393.306 4.031 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 6882880 IKLFFLOGLKYOJN-FPYGCLRLSA-N 395.267 4.218 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2OC)cc1 6845952 DQOKXAPRQQEBJF-SFLYRZDNSA-N 395.499 4.212 0 40 GIAB biogenic COc1cccc(NC(=O)CN(C(=O)/C=C/c2cccs2)c2ccccc2)c1 40146261 UHKHYNHWMLTACM-OUKQBFOZSA-N 392.480 4.442 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2cnc3c(cnn3C(C)C)c2)C2CC2)cc1 40120837 UFHFSFCEULMNDH-IBGZPJMESA-N 379.464 4.294 0 40 GIAB COC(=O)C[C@H](NC(=O)CSCc1cccc(C)c1)c1ccccc1Cl 31375858 LBVQKLZVJAKZOH-SFHVURJKSA-N 391.920 4.302 0 40 GIAB COc1cc(OC)cc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1 96193816 AWSVHJSTIUPYTE-UHFFFAOYSA-N 378.413 4.283 0 40 GIAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1cccc[n+]1[O-])oc1ccccc12 2635253 HSJAJOVZAHBATM-ZDUSSCGKSA-N 394.452 4.347 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c(C)c1 2639310 WQSVVAANHRYQIT-UHFFFAOYSA-N 395.528 4.400 0 40 GIAB Cc1ccccc1OCCC(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 46445762 WGCNXQQQXPHYKO-OAQYLSRUSA-N 389.499 4.203 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CCCCC2)s1 1381613 RJXWCWZWQUUEDU-UHFFFAOYSA-N 390.534 4.096 0 40 GIAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C)CC4)ncnc32)c1 1447565 HTKNYZFSOLFHKB-UHFFFAOYSA-N 383.499 4.148 0 40 GIAB CCn1ccnc1[C@H](CCc1ccccc1)OC(=O)c1csc(COC)n1 79017983 XIPAOZKVQNTGDH-KRWDZBQOSA-N 385.489 4.037 0 40 GIAB Cn1ncc(Cl)c1-c1nnc2sc(-c3cc(Cl)cc(Cl)c3)nn12 79501514 BVLUPISQKUSTQU-UHFFFAOYSA-N 385.667 4.214 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(OC)cc3cc2C)c1 4127550 HUJYUFVMHSKTRP-UHFFFAOYSA-N 398.484 4.300 0 40 GIAB COc1cc2cc3c(N)c(C(=O)NC4CCCCC4)sc3nc2cc1OC 4848864 HNGSOWSMQNQNFB-UHFFFAOYSA-N 385.489 4.111 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 21896308 NNQKIIORRZRTGS-UHFFFAOYSA-N 394.452 4.348 0 40 GIAB Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1 4968015 BAFSIDUJJBIFGA-ZDUSSCGKSA-N 379.291 4.255 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 7381950 WRLIZBBGYQWJPA-SFHVURJKSA-N 386.923 4.381 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]1C 10129709 NZVKUUVONPVFIW-PBEJRMEISA-N 399.535 4.156 0 40 GIAB Cc1nc(NC(=N)Nc2cccc3ccccc23)[nH]c(=O)c1Cc1ccccc1 10156510 SIDFCPAKGJLDJP-UHFFFAOYSA-N 383.455 4.281 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 641319 DKGXXXHKIYGEER-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nn12 8071405 QNZWDVKXSMGBPQ-UHFFFAOYSA-N 383.864 4.321 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)c2C)cc1 8727069 HLVCWSNCYFXWRB-UHFFFAOYSA-N 391.471 4.270 0 40 GIAB CCOC(=O)C1CCN([C@H](c2ccccn2)c2c(C)[nH]c3ccccc23)CC1 54114279 OUWJOVWLFBHTDR-JOCHJYFZSA-N 377.488 4.236 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1CNC[C@H](c1cccs1)N1CCCC1 23257828 JSKJSVDGSRABIH-QGZVFWFLSA-N 380.989 4.489 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3n2C)cc1 44049316 CDTVALOVLOPSJJ-LBPRGKRZSA-N 389.908 4.032 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4ccc(C)cc4[nH]3)cc2C)CC1 12526835 DXPKUQLOOLVVSE-UHFFFAOYSA-N 376.504 4.179 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl 3231662 FGHHMNKDZYVZCX-UHFFFAOYSA-N 390.169 4.076 0 40 GIAB C[C@@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@H]1C[C@@H]2CC[C@@H]1C2 101911932 GRWVUSUUZHVVQP-HKUMRIAESA-N 394.302 4.256 0 40 GIAB Cc1ccc(NC(=O)N(C)C)c(C(=O)N(C)Cc2c(F)cccc2Cl)c1 72284241 WBEDGNLCZYPQKA-UHFFFAOYSA-N 377.847 4.153 0 40 GIAB CN(Cc1ccccc1)C(=O)COC(=O)CCSc1ccccc1Cl 3264728 ZOQUMTPCKLJCNP-UHFFFAOYSA-N 377.893 4.024 0 40 GIAB COc1c2c(cc3c1[C@@H](Nc1cccc(C(F)(F)F)c1)N(C)CC3)OCO2 2136376 CPDQQSCDNOWCPQ-SFHVURJKSA-N 380.366 4.041 0 40 GIAB biogenic O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](c1ccccc1)N1CCC(O)CC1 48279076 IIJPBOCPOFHASI-SFHVURJKSA-N 379.287 4.130 0 40 GIAB CC[C@]1(C)Cc2nc3nc(SC)n(-c4ccccc4C)c(=O)c3cc2CO1 2302302 BMXLSYCNRQTDAP-OAQYLSRUSA-N 381.501 4.052 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1cc(Cl)c(N)c(Cl)c1 58822946 DMNJNTOBWAWWPC-UHFFFAOYSA-N 378.259 4.201 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 28791181 YDJYGDWSIHCEBK-UHFFFAOYSA-N 387.457 4.122 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)C)c2)cc1OC 29272555 GLAHYUGYYPNCLX-PKNBQFBNSA-N 383.444 4.022 0 40 GIAB NC(=O)c1ccsc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12812459 SABTYPXXNWTWQU-UHFFFAOYSA-N 394.481 4.014 0 40 GIAB CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc21 3405376 SSTARYFFIFXWBW-UHFFFAOYSA-N 391.504 4.168 0 40 GIAB O=C(CSc1nnc(-c2cccs2)o1)N1CCC(Cc2ccccc2)CC1 3475091 SZWYAGVXPJYDSO-UHFFFAOYSA-N 399.541 4.372 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)c1 12997968 DILKMQHDQDQZNY-UHFFFAOYSA-N 392.440 4.470 0 40 GIAB Cc1[nH]c2c(C)c(Cl)ccc2c(=O)c1CN1CCN(Cc2ccccc2)CC1 19793265 GYFRMIPQYQYCDP-UHFFFAOYSA-N 395.934 4.116 0 40 GIAB COC(=O)[C@H](Cc1ccc(Cl)cc1)c1cc(=O)oc2c(C)c(OC)ccc12 13691733 XZWIFBHZWVVYLZ-QGZVFWFLSA-N 386.831 4.263 0 40 GIAB CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccc(Cl)cc1Cl 5068799 PHRPFTBBSPIKHK-UHFFFAOYSA-N 392.246 4.198 0 40 GIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 118935745 TVQDBRRFOFGWDS-QIRQPCKNSA-N 376.537 4.281 0 40 GIAB COc1cccc(-c2c(NC(=O)Cc3ccccc3)n(C)c3ccccc3c2=O)c1 5325170 PDVSGXRGHMMZDT-UHFFFAOYSA-N 398.462 4.395 0 40 GIAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)o3)c3ccccc32)c1 4556278 YALDNFFLDAMAIA-XMMPIXPASA-N 389.451 4.212 0 40 GIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1cccc(Cl)c1)CCS3 5451603 FIIMVMCLWPUKJC-UHFFFAOYSA-N 397.887 4.167 0 40 GIAB Cc1ccccc1CN(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 6552018 IBUGIAXTJOBSBS-UHFFFAOYSA-N 387.483 4.318 0 40 GIAB COC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1cc(C)ccc1C 6552627 KJUVQEDWHVAFKR-UHFFFAOYSA-N 387.892 4.470 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=N[C@@H]2c1ccc(Cl)cc1 4737007 HAKXKLVCRRMVTD-IBGZPJMESA-N 393.878 4.262 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 4732818 BJTPECLTWYDSDL-RTBURBONSA-N 378.863 4.409 0 40 GIAB CCCCCCn1c(O)c(C(=O)Nc2ncccc2C)c(=O)c2ccccc21 5694834 DILVJBUVIKYQCE-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB CC[C@@H](NC(=O)CNc1ccc(F)c(NC(C)=O)c1)c1ccc(Cl)cc1 24368267 JIGAICIOPINFCF-QGZVFWFLSA-N 377.847 4.117 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc2ccccc12 5795953 LFAVMAUSOBQYLW-NRFANRHFSA-N 388.492 4.333 0 40 GIAB Cc1ccccc1CNC(=O)CN1CCC(c2nc3ccccc3s2)CC1 6978712 MNKAKTGSWNADIZ-UHFFFAOYSA-N 379.529 4.101 0 40 GIAB CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 409103266 VQVRPENILDLOTA-RIYZIHGNSA-N 377.805 4.354 0 40 GIAB Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N=C3Nc3ccc(Cl)cc3)ccc21 71284542 PTIFNMMIUCEMGY-YBEGLDIGSA-N 398.875 4.249 0 40 GIAB COc1ccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)cc1 15840447 GQCCZUDXRIDAFO-UHFFFAOYSA-N 382.460 4.161 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)nn12 8071468 PLNDXQREMMZRHL-UHFFFAOYSA-N 397.891 4.250 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1nc(-c2ccsc2)no1 8223364 AYLFNJUYPWFBNV-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)s1 8215553 TUKBOULYTQAQCN-JOCHJYFZSA-N 395.455 4.203 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9512196 LBIHDQFDKIXYBV-QGZVFWFLSA-N 394.496 4.364 0 40 GIAB Cc1nc2cc(F)cc(C(=O)N[C@@H]3CCCOc4ccc(F)cc43)c2nc1C 84057194 NICYOSHXGORYAS-QGZVFWFLSA-N 383.398 4.169 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 22516804 XVAJXDVLESGFOT-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408784282 QBRPDRZXARUEDS-FNGUVFISSA-N 384.501 4.256 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)c1 408672206 MIWRZCLKZYEYBD-XMDBHEJHSA-N 390.483 4.481 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408666908 AGRHIGKAISJCAN-QFIXIFRTSA-N 388.467 4.203 0 40 GIAB Cc1cc(C)c(NC(=O)COc2c(C)cc(C)cc2Br)c(N)c1 70462919 BCQPIKBVGPJOQK-UHFFFAOYSA-N 377.282 4.282 0 40 GIAB NC(=O)c1cc(Br)c(-c2ccc(Cl)cc2Br)o1 73638379 RNQBPZUWKKGXOG-UHFFFAOYSA-N 379.435 4.224 0 40 GIAB Cc1ccc(SCCNC(=O)COc2ccc(Br)cc2)cc1 218813050 ZZGCMNIHUWIVSL-UHFFFAOYSA-N 380.307 4.045 0 40 GIAB Cn1ncc2c(C(=O)Nc3ccc(N4CCCCCC4)cc3)cc(C3CC3)nc21 36615907 QZEFLKOSAKVPPA-UHFFFAOYSA-N 389.503 4.478 0 40 GIAB Nc1cc(-c2c[nH]nc2[C@@H]2CCCCN2CCCOc2ccccc2)ccn1 72357474 WGLLKSRQVLCWNG-FQEVSTJZSA-N 377.492 4.050 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)CSCc2ccc(Cl)cc2)cc1 38753732 ZCTDCHZOSHFNDG-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)CCC(=O)c1ccccc1 40107143 IFGXXQCSQUSYHR-LJQANCHMSA-N 378.516 4.340 0 40 GIAB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C(=O)OCC)c1 225840587 ORTXUAZCDRPVPE-NRFANRHFSA-N 379.497 4.432 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224073309 LGHAIHXESFFVIF-GOSISDBHSA-N 398.522 4.399 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1O[C@@H](C)CC 225805303 CGGLZOCSAFJGML-HNNXBMFYSA-N 377.481 4.328 0 40 GIAB COc1ccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 224936659 UBCOKXVLHPUADD-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224690606 WITFXYJQDAQXGW-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NCCCN1CCc2ccccc21 225359261 MAIYIIGTBKSYOU-UHFFFAOYSA-N 377.315 4.495 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 224080175 LQRUJAKSFRHDGN-GOSISDBHSA-N 398.522 4.317 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1 40146156 MGOCEPHUTSQQDD-YJYMSZOUSA-N 397.475 4.106 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CC2(CCOCC2)[C@H]1C1CC1 573558847 FELBFWBBNIWWTD-HXUWFJFHSA-N 397.450 4.436 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225650589 NNCSGOJPVSIHBG-JBYIUTFZSA-N 376.541 4.187 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1C 224429492 RRVMOGHZRXKNAJ-VQTJNVASSA-N 380.492 4.353 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223093450 KJFNQAUVKOOZIP-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1 223631790 AWEMHONRXWPSNH-QNGOZBTKSA-N 390.439 4.260 0 40 GIAB CC(C)c1nc(-c2cc(C(=O)N3CCC(N(C)C)CC3)c3ccccn23)cs1 96154832 PVQNPOVUCCMGGH-UHFFFAOYSA-N 396.560 4.352 0 40 GIAB O=C(CCCn1cc(-c2cccc(Br)c2)cn1)NC1CCCC1 252498278 QXGPXKNLHSZCDV-UHFFFAOYSA-N 376.298 4.152 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCC[C@H](C)C1 260816735 PBHMGWBUHIJJRX-YCRNBWNJSA-N 388.552 4.331 0 40 GIAB O=C(c1cc(-c2ccccc2C(F)(F)F)on1)N1CCC[C@@H](c2cc[nH]n2)C1 643175674 GYSLNACKCGCAJT-GFCCVEGCSA-N 390.365 4.103 0 40 GIAB Cc1ncc(CN2CCC[C@]3(CCC(=O)N3CC3CCCCC3)CC2)s1 585100628 QRKHYNVNUOVAJS-NRFANRHFSA-N 375.582 4.379 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1cc(N2C[C@@H](C)C[C@H](C)C2)ncn1 49006733 OQDFWWVNXKAXTQ-GJZGRUSLSA-N 384.549 4.307 0 40 GIAB COC(=O)c1c(C)nsc1NC(=O)N1CCC[C@@H]1c1ccccc1Cl 56342215 AVAFBYUKZAFQIY-CYBMUJFWSA-N 379.869 4.261 0 40 GIAB COc1ccc(-c2nccnc2NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)cc1 1530291322 ANEFZPUVYXDYTM-HNNXBMFYSA-N 389.455 4.047 0 40 GIAB CCOC(=O)C1=C(C)NC(c2ncc(C)s2)=N[C@@H]1c1ccc(F)cc1Cl 168479154 HBBUYMJIMLHGAE-OAHLLOKOSA-N 393.871 4.172 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 5324591 LSELYNHNNZHEKN-BRXULGCHSA-N 377.485 4.297 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 15614116 JYQHFCVKIFAIFX-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc2c(c1)CCCC2 18212614 IALHKMBOBXFBLN-MRXNPFEDSA-N 396.556 4.357 0 40 GIAB Cc1csc2ncc(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)c(=O)n12 19240374 OTVGNVHEMANUMM-UHFFFAOYSA-N 379.416 4.123 0 40 GIAB COc1cc2c(cc1CN[C@@H](Cc1ccsc1)c1nc(C)cs1)OCO2 19240219 ZYUQDNTYKZTYFN-HNNXBMFYSA-N 388.514 4.324 0 40 GIAB COc1ccc2cc(CN(Cc3cccnc3)Cc3ccco3)c(OC)nc2c1 19563962 FTEVUWZOMGUIEM-UHFFFAOYSA-N 389.455 4.442 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)[nH]n2)cc1 19718248 LFHIXPKAZNTMJU-UHFFFAOYSA-N 393.462 4.002 0 40 GIAB COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(C)C)C3)ccc12 19742735 MJANREYDKZXCGW-SFHVURJKSA-N 393.535 4.414 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(/C=C3/N=C(c4ccccc4)OC3=O)o2)cc1 5474433 QWFSZJDULQAEPU-XMHGGMMESA-N 387.391 4.468 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCC4)CC3)cc2N1 19520814 ILQHFAPANYBDFK-NVXWUHKLSA-N 398.473 4.477 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCC2 5308392 MVXLIJSVZUOEGC-SNVBAGLBSA-N 379.865 4.083 0 40 GIAB O=C1O[C@@]2(CCCN(CCOc3ccc(F)cc3)CC2)CN1c1ccccc1 1848352578 JNNPOMGIXYWUMT-JOCHJYFZSA-N 384.451 4.086 0 40 GIAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)CC)cc1 8768747 QENHIDAKGCYRFW-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@@H](c3ccccc3C)CC2)cc1 219297634 FGPMLRQMOUHMKK-OAQYLSRUSA-N 384.545 4.436 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc2cccc3ccccc23)c(C)s1 40074229 BVYFXODUWKQZGJ-HZPDHXFCSA-N 394.540 4.443 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)o1 40059585 ZYJXCWWYVKQAEU-ZBDXPQDQSA-N 394.519 4.140 0 40 GIAB CCOc1ccc(-c2nc(CC(=O)N3CCn4cccc4[C@@H]3C)cs2)cc1 30799972 PUYSBRQSSPFIKZ-HNNXBMFYSA-N 381.501 4.156 0 40 GIAB COc1cccc(-c2nnc(-c3cc4cc(Br)ccc4oc3=O)o2)c1 856258 VCGURDXWFPBVGI-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB Cc1nn2c(nc(Sc3nnc(-c4ccco4)n3C)c3ccccc32)c1Cl 32857537 KMZNRUXWSWAGIY-UHFFFAOYSA-N 396.863 4.384 0 40 GIAB CCCC1=NN(C(=O)CSCc2ccccc2Cl)[C@@](O)(C(F)(F)F)C1 4200074 IPSBURKJMYWMAP-HNNXBMFYSA-N 394.846 4.213 0 40 GIAB CCOC(=O)c1sc(NC(=O)CCSc2ccc(Cl)cc2)nc1C 4731578 UGFNGSPQQIEIDG-UHFFFAOYSA-N 384.910 4.403 0 40 GIAB C[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1nncn1C 32933478 VGODJUOPDMYFOM-CYBMUJFWSA-N 386.908 4.252 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@H](c2ccc(C)cc2)NC(=S)N1 4953346 BATUCIUOXOYVGZ-SFHVURJKSA-N 385.920 4.388 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(OC)cc2)cc1 6630402 QGYYJLOVQOOKCH-UHFFFAOYSA-N 390.439 4.114 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 6657217 FXFPQVLBVSEXKB-LDADJPATSA-N 397.452 4.410 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N(C)Cc3ccco3)s2)cc1C 7755029 ZVRCAKMQHREBLE-UHFFFAOYSA-N 388.518 4.242 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 8137693 GSMLZNJQAGBIHL-UHFFFAOYSA-N 378.516 4.232 0 40 GIAB O=C(Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1 8392936 XEZBHCIXAVZHCV-UHFFFAOYSA-N 383.451 4.393 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 8500021 RKZUQQGXLDCOOU-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1nc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)nn1-c1ccc(Cl)cc1 22024020 IHQWKOTVWGMQDL-UHFFFAOYSA-N 396.665 4.370 0 40 GIAB O=C(Nc1nccs1)C1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 47233797 ZXVVPCWBMDIFOT-UHFFFAOYSA-N 399.447 4.033 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(N(C)c2ccccc2)CC1 47278781 AHQKEEIFODPCPF-UHFFFAOYSA-N 396.579 4.216 0 40 GIAB CCNC(=O)[C@@]12CC[C@@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 703812 JLNZOZGQZBVCEI-RBUKOAKNSA-N 378.303 4.402 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(OC)c2)cc1 872105 NNJJPSNZCWKPEW-NRFANRHFSA-N 376.412 4.181 0 40 GIAB biogenic CC(C)Nc1nnc(SCC(=O)c2ccc(Br)s2)s1 9922141 CQLAWTIMJFZMFC-UHFFFAOYSA-N 378.342 4.157 0 40 GIAB Cc1cccc2nc(CSc3nc(COc4ccc(Cl)cc4)n[nH]3)cn12 12535714 ZSIXAFRQYYQHGB-UHFFFAOYSA-N 385.880 4.286 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1 43159249 IFHTTYQAAWUTQE-INIZCTEOSA-N 392.356 4.489 0 40 GIAB COCCn1c(S[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)nc(C)c1C 55250772 UHLIFIJSZYHKTR-SIHNGCNOSA-N 376.566 4.412 0 40 GIAB C[C@@H](NC(=O)Nc1cccc2ccccc12)c1cccc(NS(C)(=O)=O)c1 48051111 LYGVTCVTTLNYMU-CQSZACIVSA-N 383.473 4.094 0 40 GIAB Cc1cn2c(CC(=O)N[C@@H]3CCSc4ccc(Cl)cc43)csc2n1 12627328 YPVSKUWDPZAEBY-CQSZACIVSA-N 377.922 4.253 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 108897347 NCOWYKHETBVKAR-OGNFBWPZSA-N 392.565 4.164 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1F)c1ccc(Br)cc1 107368005 HAZRCPVGOGZMDS-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccccc1C(C)=O)O[C@H](C)C2 12766228 PFBABSFEVZZDGN-KGLIPLIRSA-N 382.460 4.050 0 40 GIAB CCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cn2)c(O)c2ccccc21 2271609 YZZLYEMGPXHALO-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(OC)cc2OC)cc1 36358186 XVYILDXFDUEKHR-KRWDZBQOSA-N 379.416 4.022 0 40 GIAB CC(C)c1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)cc1 2493423 GRYDPGNACXYSCQ-UHFFFAOYSA-N 383.878 4.432 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2C)c(C)c1 408546056 PWLWCABCUUYFGM-UHFFFAOYSA-N 388.533 4.189 0 40 GIAB COc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(F)cc2)c1 408614315 ATWHKXISYDUUSA-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB COc1ccc(C(C)=O)cc1CSc1nnc(C2CC2)n1Cc1ccco1 36802288 SZVRURBHGWDKIP-UHFFFAOYSA-N 383.473 4.300 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 3411512 GUWGJNUBKOGMPY-XIKOKIGWSA-N 379.287 4.438 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)N(C)c3ccccc3)s2)c1 3439601 ZVGPJQPWGFETKQ-UHFFFAOYSA-N 386.502 4.045 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 20452242 AIQQEKKEJKLENT-KRWDZBQOSA-N 380.488 4.348 0 40 GIAB COc1cc(C)c(NC(=O)/C=C/c2ccc(Br)s2)cc1OC 6259014 SQKIHSZIZDBUMP-FNORWQNLSA-N 382.279 4.488 0 40 GIAB Cc1ccc([C@@H](C)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13942997 HSNIPJTVEKKERL-HRAATJIYSA-N 378.472 4.172 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CC[C@@H](Nc4ccccc4)C3)c2c1C 65567738 RXPPYYFRNYEOBV-MRXNPFEDSA-N 396.516 4.176 0 40 GIAB O=c1c2ccccc2n2c(-c3ccc(F)cc3)nnc2n1Cc1ccc(F)cc1 6781196 IHMCEBNDAJZPIM-UHFFFAOYSA-N 388.377 4.038 0 40 GIAB COc1ccc(CNC(=O)CCCOc2ccc(Cl)cc2C)cc1OC 6903884 DCGVPNPHWKALAT-UHFFFAOYSA-N 377.868 4.141 0 40 GIAB Cc1ccccc1Cn1nc2c3cc(-c4ccc(C(C)C)cc4)nn3ccn2c1=O 67260554 FNFZREAAGSVQGW-UHFFFAOYSA-N 397.482 4.291 0 40 GIAB CN(c1ccccc1)c1ccccc1C(=O)NCCCCNC(=O)OC(C)(C)C 96004678 FWDRMOUOZBUTDP-UHFFFAOYSA-N 397.519 4.489 0 40 GIAB CCNC(=O)c1ccc(C)c(NC(=O)c2cnc(-c3ccccc3F)s2)c1 67548949 QTQLZMBQIWYVKV-UHFFFAOYSA-N 383.448 4.260 0 40 GIAB O=C(Cc1ccc2c(c1)CCC2)Nc1cccc(-c2nnc3n2CCCCC3)c1 7476131 IRTWGXIPLYEASI-UHFFFAOYSA-N 386.499 4.341 0 40 GIAB COc1ccc(CNC(=O)Cc2sc(C)nc2-c2cccs2)cc1OC 15840104 DCEFXWKJARMPCL-UHFFFAOYSA-N 388.514 4.056 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)c(C)c1 7988505 VMHCHSKUAQEGRG-UHFFFAOYSA-N 391.496 4.493 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)o2)cc1 7990773 LTYPKFPUKUZGGG-OAQYLSRUSA-N 388.467 4.154 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1 16506469 DGUGALDRGRPHAV-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3ccncc3)c3ccccc3C)c(=O)[nH]c2c1 9463167 JILXKLBFZYLWGW-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB CCC[C@H](NC(=O)[C@H](C)Sc1nnnn1-c1ccc(C)cc1)c1ccccc1 21242722 XFYKBQTWRADJJP-LPHOPBHVSA-N 395.532 4.109 0 40 GIAB CCOC(=O)[C@H](NC(=O)CCc1ncc(-c2ccccc2Cl)o1)[C@@H](C)CC 72303267 RUIFUNBQQSLTJB-ORAYPTAESA-N 392.883 4.022 0 40 GIAB CCCCN1CCc2ccc(NC(=O)CCCNC(=O)c3ccsc3)cc21 84744475 VZZVGKQVSNVIOO-UHFFFAOYSA-N 385.533 4.059 0 40 GIAB CCN1C[C@@H](CN(C)C(=O)Nc2nc3ccccc3s2)Oc2ccccc21 9978926 RKMVLTFAZMKXQG-CQSZACIVSA-N 382.489 4.048 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3c(F)cccc3Cl)C2)c(OC)c1 89930399 YXHBVGSGCYXKSI-QGZVFWFLSA-N 376.815 4.194 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2cc(-c3cnn(C)c3)nc3onc(C)c23)c(C)c1 36619509 HTMBUGMOXJTVEC-CQSZACIVSA-N 389.459 4.040 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 409410936 ASWWWCHVBDHPHI-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB CNC(=O)c1ccc(/C=C/C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)cc1 36393766 WODZMLZWCFQLHR-KYIYGJGQSA-N 392.499 4.212 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1F 36391194 COJJVSFQBDEAFQ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cccc(C)c4C)CC3=O)c2c1 35558643 ZIRZPYVPGJCGQO-IBGZPJMESA-N 389.499 4.123 0 40 GIAB COc1cccc(C(=O)N2CCC(Cn3ccnc3-c3ccccc3)CC2)c1 62129240 QWXXYDZHXWYANU-UHFFFAOYSA-N 375.472 4.111 0 40 GIAB Cc1ccc(C)c(CSc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)c1 64593895 WMWUMUNUZGOQQU-UHFFFAOYSA-N 398.438 4.068 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4F)n3)C2)cn1 72362690 YHYWODOAOZEZDM-QGZVFWFLSA-N 392.434 4.131 0 40 GIAB CSc1nccn1-c1ccc(C(=O)NCc2ccccc2OC(F)F)cc1 36396475 GBTUEBOIWOYRBQ-UHFFFAOYSA-N 389.427 4.126 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 30860393 RJKRJCCYEZXSMZ-JQVVWYNYSA-N 382.548 4.481 0 40 GIAB O=C(O)c1csc(CN2CCCC[C@H]2Cc2cccc(Br)c2)n1 568065797 GWYYFELLVAAZRS-AWEZNQCLSA-N 395.322 4.201 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)cc1 224668915 DFABSRPBCJUEJH-SFHVURJKSA-N 398.522 4.263 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1C 225577202 UTIIDNBIGPPHOX-QGZVFWFLSA-N 384.501 4.370 0 40 GIAB CN(C)CCCNC(=O)c1cc2sccc2n1Cc1ccc(Cl)cc1 49549226 HZBIOZUETCKCCV-UHFFFAOYSA-N 375.925 4.086 0 40 GIAB CCn1c(CN2CCC(c3cccc(F)c3F)CC2)nc2cc(C(=O)O)ccc21 571336003 FFMJFOTYAWEJQM-UHFFFAOYSA-N 399.441 4.412 0 40 GIAB CCn1c(CN2CCC[C@H](Cc3ccccc3)C2)nc2cc(C(=O)O)ccc21 571452480 IGQMKPGLJDTHFU-GOSISDBHSA-N 377.488 4.209 0 40 GIAB CCOc1ccccc1CCCNC(=S)Nc1cccc(N2CCCC2=O)c1 225398112 ZMJYDNKTUSUQOH-UHFFFAOYSA-N 397.544 4.131 0 40 GIAB CN(Cc1ccccc1)Cc1nn2c(-c3cc4ccccc4o3)nnc2s1 96194077 RUQABSKVKOKJOT-UHFFFAOYSA-N 375.457 4.231 0 40 GIAB O=C(NCCCc1ccccc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 244313221 XEPTWKSTFKFCMK-OAHLLOKOSA-N 391.298 4.095 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1O[C@H]1CCOC1 253399654 JSYWXOUUZXKODH-NSHDSACASA-N 386.757 4.174 0 40 GIAB CCN1CCN(c2nccc(-c3cc4c(cc3C)NC(C)(C)C[C@H]4C)n2)CC1 618255798 ACUNMLDZIWTURV-QGZVFWFLSA-N 379.552 4.292 0 40 GIAB Cc1cc(C)cc(C(=O)N2C[C@H]3[C@@H](N(C)Cc4cccnc4)CCC[C@H]3C2)c1 585107848 RZRPNXJECOPAAP-WWNPGLIZSA-N 377.532 4.071 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2cccc(F)c2)OC1=O 2312771 SXZPDTXJRRTSGV-BOPFTXTBSA-N 381.794 4.318 0 40 GIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C(/C#N)C(=O)NC2CCCC2)cc1OC 7071303 NQADZOYYKZFBHG-MLJKTZRHSA-N 376.884 4.492 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4scnc4C)C3)cc2c1C 12187931 IHWNSCACSUTILO-MRXNPFEDSA-N 381.501 4.337 0 40 GIAB Cc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)cc1C 12293516 ZHVDRMZGFHRTSL-DHIUTWEWSA-N 395.543 4.304 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3C/C=C/c2ccccc2OC)cc1 12328931 TXVDEIUSQLRHMO-MZDXCHPPSA-N 379.500 4.232 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2nnc(C3CCCCC3)s2)no1 12751569 SQAVYDQFBCKBIZ-UHFFFAOYSA-N 399.476 4.109 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Cl)cc1 14291300 LTOANQAULGBIHA-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB CC[C@@H](C(=O)Nc1nn2c(-c3cccc(C)c3)nnc2s1)c1ccccc1 15674564 OBPAJFVXOYHHKX-MRXNPFEDSA-N 377.473 4.294 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1 17077789 ZEBWBZOKXXVGOL-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB CCn1nc2c(c1C(=O)Nc1nc(-c3ccc4c(c3)CCO4)cs1)CCCC2 19524116 BFKSKXWKYASBBI-UHFFFAOYSA-N 394.500 4.093 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3cnn(C)c3C)cs2)cc1N1CCCC1 19663996 IOYVUBRGCVSXRK-UHFFFAOYSA-N 381.505 4.013 0 40 GIAB O=C(O)c1cc(Br)c(OCc2c(F)cccc2Cl)cc1O 226346645 OBCOSDJWWMTSJE-UHFFFAOYSA-N 375.577 4.224 0 40 GIAB COc1cccc([C@H](O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)c1 12188033 YSYHRHLDWNSUKY-JOCHJYFZSA-N 379.500 4.286 0 40 GIAB O=C(NC[C@H](O)c1ccc(-n2cccn2)cc1)c1ccc(-c2ccsc2)cc1 1889096056 RESFZDYJAUVTIK-NRFANRHFSA-N 389.480 4.064 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)C1(c2cccc(Cl)c2)CCC1 32906922 DHSSJHMMYCFAQZ-UHFFFAOYSA-N 379.891 4.323 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@]12CN(c1ccc(F)cc1)C(C)(C)C2 2037978028 KRCQRVPDRIISEG-HSZRJFAPSA-N 382.479 4.498 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1[C@H]2CC[C@H]1CC(n1nccn1)C2 253473577 WNJREEFHAMQOEK-SFTDATJTSA-N 386.499 4.195 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)cc1 1320544 UOVWHHITBYOMND-DEOSSOPVSA-N 389.426 4.142 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(OC)c(OC)c4)ccc1c23 4070137 PYJYXORZRXBBBQ-UHFFFAOYSA-N 376.412 4.089 0 40 GIAB CN(C)CCCN(C(=O)c1ccc(F)cc1)c1nc2ccc(F)cc2s1 4359570 YFYLQWDWWCBONL-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB Cc1cc(C)c2nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)sc2c1 4583532 GIHIEBQOAQHBCG-AATRIKPKSA-N 383.542 4.337 0 40 GIAB O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 9037998 MKRBTTSMCQYLPS-UHFFFAOYSA-N 384.479 4.316 0 40 GIAB Oc1cc(-c2ccccn2)nc(SCc2nc(-c3ccccc3Cl)no2)n1 17178001 UIJWRBQXLSBMIS-UHFFFAOYSA-N 397.847 4.240 0 40 GIAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)c2ccc(Cl)cc2)s1)C1CC1 24105922 OZVGTDANOYKKJU-SNVBAGLBSA-N 395.937 4.460 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(C)C[C@H]3c3ccccc3)o2)cc1 30030562 WGNYTJHYPUFCCQ-NRFANRHFSA-N 389.499 4.098 0 40 GIAB O=C(CN1CCC[C@H](c2cc3ccccc3[nH]2)C1)NCCCc1ccccc1 40135393 UGOFCYAQTNCDBG-NRFANRHFSA-N 375.516 4.096 0 40 GIAB COc1cc([C@H](C)NC(=O)c2oc3c(c2C)C(=O)CCC3)ccc1OC(C)C 40133722 YXSKGDBYFGQSQE-AWEZNQCLSA-N 385.460 4.394 0 40 GIAB O=S(=O)(NC1(c2ccc(Br)cc2)CCCC1)c1cccs1 40149736 FWQAMPSNALTZMT-UHFFFAOYSA-N 386.336 4.258 0 40 GIAB CCCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2ccccc21 32105280 ICEFQIXFZBOSTP-QHCPKHFHSA-N 386.455 4.215 0 40 GIAB COc1ccc(C(=O)N[C@@H](Nc2ccccc2Cl)C(=O)c2ccccc2)cc1 631807 YHWCYLZWSPIGCK-OAQYLSRUSA-N 394.858 4.400 0 40 GIAB Cc1cccc(NC(=O)c2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)c1 1400223 WGTNFXZSOMMZNO-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 2003679 FPTOUQZVCUIPHY-UHFFFAOYSA-N 383.532 4.488 0 40 GIAB in-man Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1 2382828 PJPSGJIOEDMINC-UHFFFAOYSA-N 398.422 4.165 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1ccco1 2619184 NYKLKPSRQJSRCV-IBGZPJMESA-N 382.847 4.111 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@H]1CCCO1 2628217 SREDNEJYSXXYJI-GOSISDBHSA-N 394.496 4.396 0 40 GIAB CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCc1ccccc1 4083943 HHZBEFMPOCTCBR-NRFANRHFSA-N 394.471 4.237 0 40 GIAB O=C(Cc1ccccc1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 4120479 DIWXNGITWZVNQU-UHFFFAOYSA-N 378.419 4.380 0 40 GIAB Cc1cccc(OCCn2c(CCNC(=O)C(C)(C)C)nc3ccccc32)c1 4385663 YKSPBPFTGKIBJB-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB CCOc1ccc(C(=O)NCCc2sc(-c3ccc(OC)cc3)nc2C)cc1 4392474 WYRGNYNKIFRZEU-UHFFFAOYSA-N 396.512 4.498 0 40 GIAB O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(SC(F)F)cc1 4462443 PLCWUUPUKASFQV-UHFFFAOYSA-N 383.441 4.347 0 40 GIAB O=C(O)[C@H]1CS[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1 4558092 BPHGDLZTRUYOOJ-HZPDHXFCSA-N 384.284 4.361 0 40 GIAB C[C@H](NC(=O)COCC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 4738915 BRHXLRGBNYBZGJ-IBGZPJMESA-N 388.467 4.245 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2F)c1OC 4854331 VEYWKRDTJMOQLS-FQEVSTJZSA-N 395.434 4.282 0 40 GIAB CCOc1ccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccco2)cc1 4856887 VNNQEZICHGWQNR-AYHJJNSGSA-N 385.533 4.160 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(C(F)(F)F)cc1 6054786 DYIYMYZXIXHKIF-UHFFFAOYSA-N 379.363 4.486 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6352262 LXIBXUMEUPVDSP-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(CN(CC)CC)cc2)c1 6629899 IDAMNYMHBWAMBP-UHFFFAOYSA-N 385.533 4.054 0 40 GIAB Cc1ccc(OCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1C 6654518 WMODWCFVOQCQDZ-HSZRJFAPSA-N 383.488 4.357 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1oc2cc(C)c(C)cc2c1C)N(C)C 6747980 QHFUGKPXHHDJRO-IBGZPJMESA-N 380.488 4.399 0 40 GIAB O=C1Nc2ccccc2N2[C@H]1CC(=O)N(c1ccccc1)[C@H]2c1ccc(F)cc1 6832095 SOPMHGITVROBIP-NZQKXSOJSA-N 387.414 4.089 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)c(Cl)c1 6844356 WZOAMLVARLCFHH-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccccc1Cl 6896505 WQHXBYIQRNUXCK-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB O=C([C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1)N1CCCCC1 7111267 OAVJOYGZOKLAOV-INIZCTEOSA-N 384.530 4.379 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)CCSc1nc2ccccc2s1 7117815 IHRCVTLQQIQPBB-UHFFFAOYSA-N 396.541 4.253 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)c1ncnc2sc(C)c(C)c12 8063409 MPCRXDCWFAKGEV-UHFFFAOYSA-N 390.896 4.045 0 40 GIAB Cc1cccc(CN2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c1 8120286 RSXARJQASAEAGG-UHFFFAOYSA-N 395.510 4.322 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1C(C)C 8231234 HGCZDBQPZWQVAI-UHFFFAOYSA-N 399.472 4.440 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810292 FRPFIRARVVVYFH-UHFFFAOYSA-N 398.887 4.200 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3cccs3)ccc1O2 8961266 AZNYKABJIDXHME-UHFFFAOYSA-N 386.454 4.215 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCn1cnc2ccccc21 9471170 DWOZTALLNBDRGT-UHFFFAOYSA-N 394.862 4.473 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccccc1 9583012 GWKGMLMNMRNGSA-QFIPXVFZSA-N 376.456 4.076 0 40 GIAB O=C(c1ccc2c(c1)OCO2)N(C(=O)N1CCCCC1)c1ccc(Cl)cc1 10254551 LOXRUIGWLGUCAM-UHFFFAOYSA-N 386.835 4.321 0 40 GIAB CN(Cc1cccs1)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21 10799461 GNPBVHYCJWFBMQ-UHFFFAOYSA-N 393.464 4.188 0 40 GIAB CCOc1ccc(OCCSc2nc3ccccc3c(=O)n2C2CC2)cc1 10955365 LMLDPPHQCYJPNC-UHFFFAOYSA-N 382.485 4.301 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(F)cc1Cl)O[C@H](C)C2 11231951 IBHPWVGINJGVBC-LLVKDONJSA-N 379.815 4.219 0 40 GIAB CCc1[nH]c2ccc(C(=O)N3CCC(CCn4ccnc4C)CC3)cc2c1C 12116949 DKLGGFZJWREGRS-UHFFFAOYSA-N 378.520 4.486 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1cccc(F)c1 12627351 TUROHKKXYQXNSP-RWENRRORSA-N 381.495 4.371 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cc(F)c(F)cc1Cl 12687875 OLVNSKALKRALIG-UHFFFAOYSA-N 390.773 4.394 0 40 GIAB C[C@H](NCc1ccccc1CN1CCCC1)c1nnc(-c2ccc(F)cc2)o1 12932572 WRJHMUUWCFGJJL-INIZCTEOSA-N 380.467 4.322 0 40 GIAB CC[C@@H](CNC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O)c1ccccc1 12980614 NTDOLKVMJTYVNZ-INIZCTEOSA-N 395.890 4.118 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1 14081544 PMQHDWJCCGFGJK-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB C[C@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 15092362 MIBPAFKNQNITMI-HNNXBMFYSA-N 384.907 4.216 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC(C(=O)N2CCc3ccccc32)CC1 16047110 SHWIHVLXCCNSHP-UHFFFAOYSA-N 384.479 4.281 0 40 GIAB Cc1cc(Br)c2nc(NC(=O)CN3CCCCCC3)sc2c1 16740506 ZVYXRZAXLDWKGL-UHFFFAOYSA-N 382.327 4.182 0 40 GIAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2ON1c1ccccc1 18164701 KQRUZMIDWXROHC-VJBWXMMDSA-N 398.462 4.042 0 40 GIAB O=C(C[C@H](NCc1ccccn1)c1ccccc1)c1cc2ccccc2oc1=O 19203795 AZTWHFOLVJLUQS-NRFANRHFSA-N 384.435 4.292 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2C)C1 19237155 NACAUHSHAYVIHU-AREMUKBSSA-N 399.538 4.238 0 40 GIAB Cn1ccnc1-c1nc(NCC[C@H]2CCCCO2)ncc1-c1cccc(F)c1 19291645 IIIQVHSRSLWBPR-QGZVFWFLSA-N 381.455 4.054 0 40 GIAB Cc1ccccc1-c1ccccc1CC1(C(N)=O)CCN(C(=O)C(C)(C)C)CC1 19700061 VEYMZKUFXLJDLS-UHFFFAOYSA-N 392.543 4.345 0 40 GIAB Oc1cccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19842694 JLDSSGKXBBDQNG-UHFFFAOYSA-N 388.536 4.475 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(c2cccc(C)c2C)CC1 20048473 KQXPRHQJTPBCKS-JOCHJYFZSA-N 380.532 4.426 0 40 GIAB O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 20218828 LHYOMQJJVQWXBT-SFHVURJKSA-N 384.829 4.214 0 40 GIAB Cc1ccc(NC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)nc1 20723287 WKTHPWNWYIETJN-UHFFFAOYSA-N 380.444 4.076 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)o3)n2)C1 22293944 PTRKPFOZBJQFFK-PHIMTYICSA-N 398.326 4.229 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)Nc2ccc(F)c(F)c2F)n1 22522658 SOHBWCPUGMGBNK-UHFFFAOYSA-N 379.363 4.340 0 40 GIAB COC(=O)c1cc(NC(=O)c2sc(-c3cccs3)nc2C)c(F)cc1F 22889856 MMKBFDRUZGFGPZ-UHFFFAOYSA-N 394.424 4.497 0 40 GIAB O=C1CCCN1Cc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 24460147 LIJTZQFAKNLVRA-UHFFFAOYSA-N 394.496 4.306 0 40 GIAB CC[C@H](CNC(=O)c1ccc(SCc2csc(C)n2)cc1)N1CCCC1 24797422 OQZNGASRXLQLMA-GOSISDBHSA-N 389.590 4.348 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCOCC1 25171386 CHTUDRQLRDZJRO-SFHVURJKSA-N 382.891 4.496 0 40 GIAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)Cc1ccccc1 25766052 FRCFGCHLVZIDAL-UHFFFAOYSA-N 387.526 4.289 0 40 GIAB NC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1 25902598 XHZKIZYIKFPBEO-LJQANCHMSA-N 377.469 4.027 0 40 GIAB CCN(CC)P(=O)(/C(=C/F)NC(=O)C(Cl)(Cl)Cl)N(CC)CC 26840944 FLPXRJUIENAHQV-MDZDMXLPSA-N 396.658 4.118 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)cc1OC 27740018 JJYHVTHLZYAWCA-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1cccnc1Sc1ccccc1 27837104 FKARQOJMTPUXBB-SFHVURJKSA-N 389.524 4.489 0 40 GIAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cc1ccccc1 27974298 MIQTZNJOZGZIEW-INIZCTEOSA-N 375.424 4.412 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1occc1COc1ccccc1 31235625 JXBZTIHIFVUXBL-SFHVURJKSA-N 376.456 4.115 0 40 GIAB C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1)c1cccc(Br)c1 31939105 BPIKOXNIWOMJHI-NSHDSACASA-N 388.240 4.469 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 32721405 FDTPJLIJIWXLQQ-QWQRMKEZSA-N 385.533 4.051 0 40 GIAB CCn1c(SCc2noc(-c3ccc(OC)cc3)n2)nnc1-c1ccoc1C 32908875 OGTZRVCCTGWGGK-UHFFFAOYSA-N 397.460 4.217 0 40 GIAB O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CNc1ccccc1Cl 33735345 ASLRWTOJYKHNPD-PXNMLYILSA-N 388.832 4.175 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1OC 38834942 FZJJVYJUEYRFGJ-INIZCTEOSA-N 388.895 4.208 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCOc2cccc(C)c2C)cc1OC 40070169 AQYTXGFKPGKKPA-IBGZPJMESA-N 383.488 4.453 0 40 GIAB O=[S@](CCSc1nnc(-c2ccc[nH]2)o1)c1cc(Cl)ccc1Cl 40134586 WVJCQTJHIARBON-QHCPKHFHSA-N 388.301 4.271 0 40 GIAB CCOC(=O)c1cnc2c(cnn2C)c1NCc1ccc(Cl)cc1Cl 43804384 OSMAEPGTUIWFQN-UHFFFAOYSA-N 379.247 4.064 0 40 GIAB CC(C)(C)O[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 55161751 MZZNYUHZVGTNTG-HNNXBMFYSA-N 397.471 4.184 0 40 GIAB O=C1COc2ccc(Br)cc2CN1CCc1ccc(Cl)cc1 65184447 SDYLJYWJFBRBIF-UHFFFAOYSA-N 380.669 4.066 0 40 GIAB O=C(Nc1ccccn1)c1cccc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72357440 FMYATIVHNNDBBQ-SFHVURJKSA-N 392.503 4.015 0 40 GIAB Cc1ccc([C@H]2CSCCN2C(=O)Cc2c(C)nn(C(F)F)c2C)cc1 78814138 GGTCJGCBKFWVBA-QGZVFWFLSA-N 379.476 4.063 0 40 GIAB Cc1cc(C)nc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)c1 95972416 UHYNLVQSXIMDQE-UHFFFAOYSA-N 395.772 4.204 0 40 GIAB Cc1ccc(CN2CCC3(CC2)c2ncc(-c4cccc(F)c4)n2CCN3C)o1 96036964 YINOSZOGRIZCJJ-UHFFFAOYSA-N 394.494 4.027 0 40 GIAB O=C(Nc1ccccc1F)N1CCC(Oc2ncccc2Br)CC1 96097005 SOZAWOWWPWWKRG-UHFFFAOYSA-N 394.244 4.059 0 40 GIAB O=C(Nc1cnn(C2CCOCC2)c1)c1ccc2noc(-c3ccccc3)c2c1 96123370 BTWWAYDDDXARLL-UHFFFAOYSA-N 388.427 4.295 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 102592983 NZLYGEXPIQJXGN-RTBURBONSA-N 376.456 4.181 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102731132 HMGLOWXPANVKNZ-DNVJHFABSA-N 398.462 4.042 0 40 GIAB CCOc1ccc(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1 215695475 CUVGTSOQSOHYSL-UHFFFAOYSA-N 399.512 4.157 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 216400595 DXQRALZOAAMVIW-CYBMUJFWSA-N 378.266 4.022 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)n2)cc1 219303879 XNFVTHMSADKFTM-QGZVFWFLSA-N 379.460 4.054 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222692921 IBWYLIMAPMSDDE-HZPDHXFCSA-N 383.488 4.400 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223283248 FSBIAXVVTLRFTH-SFHVURJKSA-N 384.495 4.010 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)NCc1cccc(CN2CCCC2)c1 224591299 BXELZSYAHGMMQJ-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1C 224599573 WGCPWVZFXLPDAM-LEWJYISDSA-N 392.528 4.403 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3ccc4c(c3)CCCC4)s2)cc1 224658232 GUGPTMWGPDIMRD-UHFFFAOYSA-N 395.484 4.110 0 40 GIAB CCOC(=O)c1cc(N(C)S(=O)(=O)c2ccc(SC)cc2)ccc1Cl 224994169 CJSVULYPFXFTKO-UHFFFAOYSA-N 399.921 4.064 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224995787 JCHBDLHRFHQDDA-UXHICEINSA-N 396.531 4.014 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225164137 RUVMXTWUZFCSLF-NRFANRHFSA-N 398.572 4.421 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225644928 CCSLPHGYWRQOPE-GCJKJVERSA-N 398.522 4.480 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2cccc(-c3c(F)cccc3F)n2)C1 257215624 CQXRLWRPDXLYQG-HXUWFJFHSA-N 380.394 4.241 0 40 GIAB CCc1n[nH]c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)c1C 257235912 HABNUSIMPAWXBL-IBGZPJMESA-N 396.466 4.366 0 40 GIAB CC(C)C(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 408617700 BGBTYUHKFYKGIP-UHFFFAOYSA-N 384.324 4.042 0 40 GIAB O=C(Nc1cc(Cl)ccc1OCC1CCC1)N1CC[C@H]2CC[C@@H](C1)[S@@]2=O 529081752 XRJARUAWOPGDKU-YQHYCNIYSA-N 396.940 4.036 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NC[C@H](c3ccco3)c3cccs3)c2O1 585146695 DAWYZCAIWSEIAP-MRXNPFEDSA-N 397.496 4.382 0 40 GIAB Cc1ncc(CN2CCN(c3cccc(OCc4ccc(F)cc4)c3)CC2)o1 628169399 BMZTUAGEIIPGHK-UHFFFAOYSA-N 381.451 4.023 0 40 GIAB Cc1cc(Cl)cc(Br)c1OCc1nnc([C@@H]2CCCOC2)o1 643651848 WXUXAGHDZCECGX-SNVBAGLBSA-N 387.661 4.267 0 40 GIAB O=C(O)c1csc(CN2CCC[C@@H](Oc3ccc(Cl)c(Cl)c3)C2)n1 652440501 YTZKNCSHKNDMSX-LLVKDONJSA-N 387.288 4.192 0 40 GIAB O=C(NC[C@H](c1ccsc1)c1ccco1)c1cncc(Br)c1 667411170 FRWZUWVPFXYJOX-CQSZACIVSA-N 377.263 4.061 0 40 GIAB CCN(Cc1csc(C)n1)[C@H]1CCOC2(CCN(c3ccccc3)CC2)C1 1615190272 FTDIUFOYCWLHPK-NRFANRHFSA-N 385.577 4.492 0 40 GIAB C[C@H]1CN(C(C)(C)CNc2nc(C(F)(F)F)nc3ccsc23)C[C@@H](C)O1 1615565976 SBIJTMWRALWGKN-PHIMTYICSA-N 388.459 4.010 0 40 GIAB CCC(CC)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Br 828451 UXAKHQIRYFHHFR-MRXNPFEDSA-N 395.297 4.056 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C 2726223 QNGSHNRMUQQBSQ-GFCCVEGCSA-N 391.518 4.399 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccn1 1362594 MDGIVGYAWWQBKJ-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB COc1cccc(NC(=O)N(CCN2CCCC2)Cc2ccc(Cl)cc2)c1 79107180 QQLXVIXTYUVVME-UHFFFAOYSA-N 387.911 4.479 0 40 GIAB COc1ccc(C(=O)COc2ccc(Br)cc2Cl)cc1OC 3444993 XOZDGUUTHKBUSH-UHFFFAOYSA-N 385.641 4.381 0 40 GIAB Nc1c(C(=O)Nc2ccccc2)sc2nc3cc4c(cc3cc12)OCCO4 4848844 HUWYZVIBSQOCDC-UHFFFAOYSA-N 377.425 4.055 0 40 GIAB CC(C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 4953129 QVXIGXNZMHIXLF-GXTWGEPZSA-N 386.805 4.335 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3cscn3)cc2)cc1C 6586199 YDWYDAURXXAMAB-UHFFFAOYSA-N 396.468 4.134 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccc(O)c(OCC)c1 6747857 SBXFYQBYIXESGR-NRFANRHFSA-N 395.434 4.275 0 40 GIAB CSc1ccc([C@@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1 12276220 INAJTGBKOSGLJX-LBPRGKRZSA-N 384.482 4.350 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NCc2ccccc2CN2CCCC2)cc1C 8013112 XAFFNIVLLPPKCL-UHFFFAOYSA-N 378.516 4.179 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1 8478992 RAWTWDZQTOIBMX-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 8673889 LRZGMNQESWBWFA-UHFFFAOYSA-N 390.461 4.343 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1sccc1C 684419 CFYXRCUEZUTKPG-GOSISDBHSA-N 398.513 4.465 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cnc4c(cnn4C(C)C)c3)n2)cc1 24992894 AVJCOWSIZKOKAM-UHFFFAOYSA-N 393.472 4.397 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2c2cccc3ccccc23)cn1 56649505 WRBSZFYYQQVNBP-IBGZPJMESA-N 395.484 4.007 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2c(C)c(-c3ccc(C)cc3)nn21 35684379 RGWYWJCBHDIOBF-QGZVFWFLSA-N 390.443 4.347 0 40 GIAB CCN1CCN(c2ccc(NC(=O)N[C@@H](C)CCc3ccccc3)cc2C)CC1 57866400 MUNUBRCTTZCTRL-FQEVSTJZSA-N 394.563 4.280 0 40 GIAB Cc1ccccc1CNC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 24777457 DGEFQLBNXPHNLP-UHFFFAOYSA-N 379.460 4.369 0 40 GIAB COc1ccc(OC)c(NC(=O)Nc2nc(-c3nc4ccccc4[nH]3)cs2)c1 20897211 XIFHWPYZHNBQMA-UHFFFAOYSA-N 395.444 4.348 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(-n2cnc3ccccc3c2=O)cc1 12740833 SDPDIZTZBXAUAJ-QHCPKHFHSA-N 395.462 4.193 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1ccccc1CN1CCCC1 12751523 VWVABXJMGPLPMD-UHFFFAOYSA-N 397.569 4.301 0 40 GIAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(F)c(F)c1 12782437 VZWFNBCEJYDLEF-LJQANCHMSA-N 376.403 4.483 0 40 GIAB c1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)cc1 2439893 OMLKBKCMJKFGHH-UHFFFAOYSA-N 376.423 4.207 0 40 GIAB Cc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1 2441730 FXQHDALZUNSVMB-KRWDZBQOSA-N 386.411 4.274 0 40 GIAB COc1ccccc1NC(=O)CNc1ccccc1C(=O)Nc1ccc(F)cc1 3446225 PELMKPZPSWQAOB-UHFFFAOYSA-N 393.418 4.137 0 40 GIAB COc1ccc(Nc2ccccc2NC(=O)COc2ccccc2OC)cc1 8710465 FJBXXJYXKIJBAH-UHFFFAOYSA-N 378.428 4.465 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CSc1ncc2ccccn12 8762512 HYMVJKIGJRBQBC-UHFFFAOYSA-N 376.279 4.136 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CCC)c2)cc1 4089526 OATOVKOFGDGNTC-UHFFFAOYSA-N 399.516 4.341 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 6112511 DUZWFVAPQVSMLJ-UHFFFAOYSA-N 395.484 4.137 0 40 GIAB COc1ccccc1N1C(=O)/C(=C/NCc2ccccc2)c2ccccc2C1=O 6166224 DPLLBGMFQZCUJY-CAPFRKAQSA-N 384.435 4.013 0 40 GIAB COc1ccc2nc(S[C@H](C(=O)NC3CCCC3)c3ccccc3)[nH]c2c1 13945434 USBOUDWHFVRERX-IBGZPJMESA-N 381.501 4.464 0 40 GIAB O=c1ccc2ccc(OCc3nc(-c4cccc(C(F)(F)F)c4)no3)cc2o1 14092668 DZKXWUHGNNUCBR-UHFFFAOYSA-N 388.301 4.441 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)cc1Cl 14125237 LXSLLBZLGUWIGZ-HNNXBMFYSA-N 388.851 4.109 0 40 GIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@H]1COc2ccccc2O1 14157372 IMBRYHIDFFUYRR-HNNXBMFYSA-N 394.427 4.104 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccn2)C12CCCC2 71280029 SEIXVDLTNGNKKD-FQEVSTJZSA-N 377.488 4.373 0 40 GIAB CC1CCN([C@@H](CNC(=O)[C@@H]2Cc3ccccc3S2)c2cccs2)CC1 22681484 WUVUZYDPPBWKDP-PXNSSMCTSA-N 386.586 4.354 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N(C(C)=O)c3ncnn32)cc1 4816774 UDBGAAAQQMQSNW-RTBURBONSA-N 382.851 4.027 0 40 GIAB Cn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCCC3 6942317 NYNCRWTXSIGBOJ-UHFFFAOYSA-N 390.505 4.184 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc(Nc3ccc(F)cc3)nc2C)cc1 22245919 INYCLJVXACTXFU-UHFFFAOYSA-N 385.420 4.373 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c1 67238051 UCTNLGJUYSKDPY-UHFFFAOYSA-N 398.532 4.118 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)CN(C)[C@@H]1CCCc2ccccc21 9502806 RIDUKKAPOUWHRG-LJQANCHMSA-N 379.529 4.264 0 40 GIAB CCOc1ccc(C(=O)N2CCC(NC(=O)c3ccc(C(C)C)cc3)CC2)cc1 15480141 AEVNSHNMKQALBF-UHFFFAOYSA-N 394.515 4.243 0 40 GIAB COc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(C)c2c1 7485893 UJXCEZZFMMIDOD-UHFFFAOYSA-N 384.457 4.041 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N2CCC(C)CC2)o1 15860284 XEPPSJFQYLXVPK-LJQANCHMSA-N 390.911 4.210 0 40 GIAB COc1ccc(CN(Cn2nc(-c3ccccc3)n(C)c2=S)C2CC2)cc1 8148400 ALHUEJQVYVYWDD-UHFFFAOYSA-N 380.517 4.249 0 40 GIAB COP(=O)(OC)c1nc(Cc2ccccc2)oc1NCc1ccc(C)cc1 16751758 HTJNEPYATOXTNR-UHFFFAOYSA-N 386.388 4.297 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CCn3c(=O)oc4ccccc43)c2)cs1 8325037 NWFLAPPMABQJPP-UHFFFAOYSA-N 379.441 4.055 0 40 GIAB COc1ccccc1C(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 8548579 FPDFENAYLUXPQT-UHFFFAOYSA-N 380.469 4.007 0 40 GIAB COc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 20411004 GGHWKGXJARZFSN-UHFFFAOYSA-N 393.424 4.403 0 40 GIAB CC[C@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 95350281 PKTTXFCJMXVMFF-AWEZNQCLSA-N 385.430 4.196 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)o1 409350447 XUEVKIFIAWDSLL-LICLKQGHSA-N 384.457 4.386 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1 408554498 SLMSQJCMHMWVDI-INIZCTEOSA-N 396.512 4.016 0 40 GIAB CCCCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 409340937 BLWSQBSXZPYPHN-UHFFFAOYSA-N 388.533 4.035 0 40 GIAB CC1=C[C@@H](CN2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 30883559 WOJQKANMTTXFGZ-BJLQDIEVSA-N 389.584 4.221 0 40 GIAB biogenic,in-vitro COc1cccc(CN2CCC[C@@H](c3cc(C(=O)Nc4ccccc4)on3)C2)c1 72352769 BCVGBYLMBUQLPS-GOSISDBHSA-N 391.471 4.315 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCN1CC(C)(C)C 72370379 XKLNECJHNGUJPQ-MRXNPFEDSA-N 388.577 4.331 0 40 GIAB CCOc1ccccc1C(=O)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1 41108769 XFBPHGNKZBTQPN-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB O=C(Nc1ccc2c(c1)CN(CC(F)(F)F)C2)N1CCCC[C@H]1c1cc[nH]n1 567079935 RIVYAPJSDHSKEQ-KRWDZBQOSA-N 393.413 4.047 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1C 225489569 VXOLMTHCQNUKAS-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1cccnc1 223448299 QEMSPYDLTPPXRB-IAGOWNOFSA-N 386.933 4.364 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)SCc3ccccc3)s2)cc1 224893730 BINIOWCLWYORMT-ZDUSSCGKSA-N 385.514 4.474 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225213752 UZVINFQYSTTZOF-ROUUACIJSA-N 384.495 4.090 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)ccc2C)cc1NC(C)=O 224870564 HKKUSHNUARYUBK-CQSZACIVSA-N 392.546 4.023 0 40 GIAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H]1COc2ccccc2O1 225279501 FRALHJPPHRFHIZ-MOPGFXCFSA-N 383.488 4.098 0 40 GIAB CO[C@@H](C(=O)N[C@H](C)c1ccc(Oc2cccnc2)cc1)c1ccc(O)cc1 576139961 VQRPXZMZLKAPFZ-QVKFZJNVSA-N 378.428 4.144 0 40 GIAB Cc1cccc(CN2CCO[C@@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 257308004 TVBPBKBBRCOORI-LJQANCHMSA-N 380.517 4.472 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4F)o3)C2)n1 257297306 RGSMLMQMKDQHMX-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccccc2)CC1 257339102 ZAFGATPWQIWOFB-UHFFFAOYSA-N 392.421 4.261 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607562 RCTSLJHZPDKWMV-UHFFFAOYSA-N 398.812 4.366 0 40 GIAB CN1CCC(N(C[C@@H](O)CC(C)(C)C)C(=O)CC/C=C/c2ccccc2)CC1 670395878 LQFUMEQQIOAKMM-UBQCRTFRSA-N 386.580 4.200 0 40 GIAB O=C(c1ccc(Cl)c(F)c1)N1CCC[C@@]2(CCCN2C[C@H]2CCCO2)CC1 585100542 NBHTZBSYGPQDMD-DYESRHJHSA-N 394.918 4.119 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1 58419257 ZRGWUOGNJLFRMF-UHFFFAOYSA-N 389.455 4.319 0 40 GIAB CCCSc1nc2sc3c(c2c2nnc(S)n12)C[C@](C)(CC)OC3 5738677 RRIYIBIHBPZNEG-INIZCTEOSA-N 380.564 4.371 0 40 GIAB C[C@@H](Cc1ccc2c(c1)OCO2)c1nc2cnccn2c1NCc1ccccc1 12113897 TVTFYXUUTNIIOJ-INIZCTEOSA-N 386.455 4.416 0 40 GIAB Cc1cccc(C2(O)CCN(C(=O)Cc3coc4cc(C)c(C)cc34)CC2)c1 12325331 ZVQOSROXYCWGLR-UHFFFAOYSA-N 377.484 4.411 0 40 GIAB CCOc1ccc2[nH]c(C(=O)N3CCC(COc4ccccn4)CC3)c(C)c2c1 12325812 ORKHYXOIXXAJIA-UHFFFAOYSA-N 393.487 4.201 0 40 GIAB COc1ccc(-c2ocnc2C(=O)Nc2ccc(CN3CCCC3)cc2)cc1 12328888 DAKKHYFOPYLCRU-UHFFFAOYSA-N 377.444 4.198 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCC1CCCCC1 14068988 XKAMSTTZRGGRAJ-HNNXBMFYSA-N 384.549 4.322 0 40 GIAB CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc2c1CCCC2 14217232 JVEMKJMNPZBKGS-UHFFFAOYSA-N 398.528 4.195 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3cc(F)cc(F)c3)C2)n1 19286825 BEXVRRHGHAKZRN-INIZCTEOSA-N 394.425 4.145 0 40 GIAB Cc1cccnc1CN1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 643913081 VCNJKZHXXHSVPZ-NRFANRHFSA-N 385.895 4.425 0 40 GIAB C[C@@H](NC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21)c1ccc2c(c1)OCO2 650603021 WZXZRBRTJACCGX-CCMRYFRJSA-N 394.471 4.181 0 40 GIAB O=C(Cc1cccc2ccccc12)N1CCN(c2nc3ccccc3s2)CC1 4088273 QVUJUHMNPOCIJT-UHFFFAOYSA-N 387.508 4.341 0 40 GIAB CCOc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1 4356145 WWWUIRSQGGENCT-UHFFFAOYSA-N 395.484 4.282 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)cs2)cc1 4570866 RGOCJNDSXVCEIB-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(F)cc4)o3)oc12 9168812 RWYIEMIZKRVBJU-UHFFFAOYSA-N 381.363 4.202 0 40 GIAB COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)c3ccco3)nc12 10254337 RRKARLDVWXMGON-UHFFFAOYSA-N 395.440 4.149 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCN(C)CC2)cc1 22778434 AGFNSSWXMFKWPJ-QHCPKHFHSA-N 393.575 4.011 0 40 GIAB C[C@@](O)(CNC(=O)CSc1ccc(F)cc1)c1cc2ccccc2s1 217503750 RNWNIYFCXCPCRP-LJQANCHMSA-N 375.490 4.156 0 40 GIAB CCOc1ccc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 18941254 WUYFNPOHSKVRCR-UHFFFAOYSA-N 389.502 4.324 0 40 GIAB CC(C)CCn1c(O)c(C(=O)Nc2ccc(F)c(F)c2)c(=O)c2ccccc21 138009270 XDTFLNZWMZIWIU-UHFFFAOYSA-N 386.398 4.284 0 40 GIAB CN1CCN(CC[C@@]2(c3cccc(C(F)(F)F)c3)CCOC(C)(C)C2)CC1 20588828 ITHWYVODEWLLHV-HXUWFJFHSA-N 384.486 4.170 0 40 GIAB CCCCn1nc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c1Cl 32282024 OEKHURHCQZSTBT-CYBMUJFWSA-N 391.899 4.297 0 40 GIAB COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1OC 849040 KOFVOWWCBHVBTH-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)cc1 1096502 ZWHVYVNXBFAATF-HXUWFJFHSA-N 387.439 4.049 0 40 GIAB Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1C1CC1 1364658 JLBSHYIITJYNFQ-UHFFFAOYSA-N 376.570 4.279 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 2244370 XNPHQZYNUCJMSJ-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)NCc1cccs1 2534658 ZSWZBPCORGCCSN-UHFFFAOYSA-N 392.524 4.374 0 40 GIAB COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc21 2624537 XQNJOLVLPBLWIZ-UHFFFAOYSA-N 375.881 4.067 0 40 GIAB O=C(Oc1csc(=S)n1C(=O)c1ccccc1F)c1ccccc1F 3115085 YZWZCPGSFFJTEM-UHFFFAOYSA-N 377.393 4.465 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)Cn1cnc2ccccc21 3306474 VLQPNARNQIXCBP-UHFFFAOYSA-N 393.487 4.465 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)c2ccc(OC(F)F)cc2)n1C 3309008 ZMLJYXHGDCOVQA-UHFFFAOYSA-N 389.427 4.367 0 40 GIAB Cc1nc(NC[C@@H]2COc3ccccc3O2)c2c3c(sc2n1)C[C@H](C)CC3 3342297 FNUUONPKTUYZRT-TZMCWYRMSA-N 381.501 4.376 0 40 GIAB CC(C)NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3376455 ROSNWGBHHHUJLU-UHFFFAOYSA-N 377.893 4.314 0 40 GIAB COc1cc(OC)cc(-c2nnc(NC(=O)Cc3cccc4ccccc34)o2)c1 4276133 HNHROPKLGFBCLK-UHFFFAOYSA-N 389.411 4.088 0 40 GIAB O=C([C@H](SC1=Nc2ccccc2CS1)c1ccccc1)N1CCOCC1 5325730 VASPVNFYKSIIIQ-GOSISDBHSA-N 384.526 4.254 0 40 GIAB O=c1c(Cl)c(Cl)cnn1Cc1cn(-c2ccccc2)nc1-c1ccccc1 5468430 WHTYQOCAPKSENC-UHFFFAOYSA-N 397.265 4.451 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(C)c1 5499773 DPODWYFEXUNUAF-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)Cc2coc3cc(C)c(C)cc23)cc1 5628055 ACVVFRHNESDQLV-UHFFFAOYSA-N 393.439 4.367 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(C2SCCS2)cc1 5704763 BNQPYIDKNVYMJA-QGZVFWFLSA-N 388.558 4.325 0 40 GIAB C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1nc2ccccc2c(=O)[nH]1 6099658 MPZKVNCHMSMVNO-QMMMGPOBSA-N 392.271 4.126 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2OC)cc1 6845118 DQOKXAPRQQEBJF-FJIJXJHWSA-N 395.499 4.212 0 40 GIAB biogenic COc1ccc(Br)c(C(=O)OCc2ncc(-c3ccccc3)o2)c1 7203666 DNZKRRUVIQAYLG-UHFFFAOYSA-N 388.217 4.470 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1OCC 7604996 YOIVMBRTQPETKN-UHFFFAOYSA-N 395.814 4.072 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 7737651 AGEXANWFBXPUCT-LJQANCHMSA-N 399.494 4.432 0 40 GIAB Cc1cc(C(=O)Cn2c(=O)oc3cc(Cl)ccc32)c(C)n1Cc1ccco1 7866627 QAAGPOWQNUZDPU-UHFFFAOYSA-N 384.819 4.190 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2ccc(Br)cc2)CC1=O 7929436 UXQWSNZCZQVWAT-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c(C)c1 9749502 XEUHOTDRCMBJCV-UHFFFAOYSA-N 379.441 4.043 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(N2CCCCCC2)cc1 9882323 CDPMRSITZRHRID-UHFFFAOYSA-N 380.488 4.459 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Nc1ccc(F)cc1F)c1ccc(Cl)cc1 10260886 HUPRELPPYMDDMJ-MRXNPFEDSA-N 376.794 4.263 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10363676 DSZIJOXTMSQLAA-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2)cc1 11914176 DWZUYJDDOSDHNO-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(C[C@H](O)c2ccc3ccccc3c2)CC1 12188350 DCBVODRYLVDAPD-DEOSSOPVSA-N 388.511 4.001 0 40 GIAB O=C(CCc1ccccc1)NC(Nc1cccnc1)(C(F)(F)F)C(F)(F)F 12376260 NAIXLUWXYRLUCH-UHFFFAOYSA-N 391.315 4.063 0 40 GIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1ccc(F)cc1 12610391 MSHJLAHAVYFTOM-HNNXBMFYSA-N 384.480 4.096 0 40 GIAB Cc1ccccc1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 12798814 DZILSIZXVMGSCK-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB CCOc1cccc2cc(-c3nc(-c4ccc(OC)c(F)c4)no3)c(=O)oc12 12878119 YQIOMWYZQVIZGT-UHFFFAOYSA-N 382.347 4.056 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1cnn(-c2ccccc2)c1 12884703 UHVJBWOPYFVCQS-ZDUSSCGKSA-N 390.270 4.263 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)c1 13843254 ZVOGLPUBEAEJJA-UHFFFAOYSA-N 381.457 4.030 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1 14908752 ZEBNQAGFKFOKDL-GFCCVEGCSA-N 392.249 4.032 0 40 GIAB CCOC(=O)Cn1nc(-c2cccc(OC)c2)c(C)c1-c1cccc(OC)c1 17077751 JFXWJQMBPAILGV-UHFFFAOYSA-N 380.444 4.106 0 40 GIAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(SC)nn32)cc1OC 17077797 BRGRHDRTLIZTGY-MRXNPFEDSA-N 380.473 4.073 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@@H]2C(=O)O 17079654 FQPWVODMBQFTIY-YVNJGZBMSA-N 390.483 4.304 0 40 GIAB COc1cccc(CN2CCC([C@H](NC(=O)C(C)(C)C)c3ccccn3)CC2)c1 19082049 LGEAGVZAWGWKMQ-QFIPXVFZSA-N 395.547 4.206 0 40 GIAB CCC(CC)C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1 19500115 MHTHAIBYWATOMT-MLGOLLRUSA-N 386.462 4.333 0 40 GIAB O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccc(-n2cnnc2)cc1 19655984 AGIVEVOFUTTZMX-UHFFFAOYSA-N 386.459 4.375 0 40 GIAB CCn1c(C)nc2cc(NC(=O)C3(c4ccc(C)cc4)CCOCC3)ccc21 19657451 CFSVDEASKNJXCZ-UHFFFAOYSA-N 377.488 4.360 0 40 GIAB O=C1[C@@H](C2CCN(Cc3ccncc3)CC2)CC=CCN1Cc1ccc(F)cc1 19695789 JUSUGLHVVMZKCL-HSZRJFAPSA-N 393.506 4.038 0 40 GIAB Cc1nc([C@@H]2CCN(C3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753196 XPVGGVANSCSHTQ-OAHLLOKOSA-N 384.911 4.423 0 40 GIAB CC(=O)Nc1sc2c(c1[C@@H](c1ccccc1F)N1CCOCC1)CCCC2 19879471 MHLVQBAZJKWGFC-HXUWFJFHSA-N 388.508 4.146 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C1(c2ccccc2)CCCC1 20153541 LMFDZDUKNPBNAR-UHFFFAOYSA-N 382.485 4.018 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 20484383 APWHMPVXVCKXSC-QGZVFWFLSA-N 380.488 4.348 0 40 GIAB C[C@@H](Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1C(F)(F)F 21757068 BKXRJEFMBBQAKL-GFCCVEGCSA-N 392.406 4.405 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cccc(Cl)c1Cl)cn2C 22237202 WARQSUHINAKXSI-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB Cc1ccccc1-n1ccnc1SCc1cc(=O)n2cc(Cl)ccc2n1 25803099 AFWWDJZDXZPHEN-UHFFFAOYSA-N 382.876 4.134 0 40 GIAB C[S@](=O)Cc1cccc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)c1 29843005 UMXURMBEBDBJPP-QDPGVEIFSA-N 389.520 4.353 0 40 GIAB CCCCCN(Cc1ccc(F)cc1)C(=O)c1cccc(NS(C)(=O)=O)c1 30475842 AWHXIWLQJRLFIG-UHFFFAOYSA-N 392.496 4.030 0 40 GIAB O=C(CCSc1ccccc1F)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 32808707 RKVRZHSTACACSC-QGZVFWFLSA-N 387.476 4.443 0 40 GIAB CCCOc1ccc(CNC(=O)c2ccccc2I)cc1 46179877 DSOPVGBLBGMQDQ-UHFFFAOYSA-N 395.240 4.010 0 40 GIAB CCCCc1c(C)nc2nc(SCc3noc(-c4ccco4)n3)nn2c1C 48375202 JCRFIGHHRUAETN-UHFFFAOYSA-N 384.465 4.019 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 55648302 DCQYHXWOTUDETE-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(c2ccccc2)CC1 58159052 HHYSLLXWZXQARI-QHCPKHFHSA-N 389.474 4.328 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC[C@H](N2[C@@H](C)CC[C@H]2C)C1 58217903 HAIRCOFRSFMERV-NTDBWNAOSA-N 378.944 4.280 0 40 GIAB CCCN(C(=O)Nc1nnc(C2CC2)s1)[C@H]1CCCN(Cc2ccccc2)C1 58326171 IYSNBFIKPZUCDA-SFHVURJKSA-N 399.564 4.324 0 40 GIAB O=S1(=O)N(Cc2cccc(F)c2)c2ccccc2N1Cc1cccc(F)c1 58679970 XEFYKWNMWVQNJA-UHFFFAOYSA-N 386.423 4.236 0 40 GIAB COc1ccc([C@H](NCC(=O)NCc2ccc(C)cc2)c2ccc(F)cc2)cc1 60089180 DBSMXVNMZZPBCK-XMMPIXPASA-N 392.474 4.138 0 40 GIAB Cc1cc(C(=O)CN2CCO[C@@H](c3ccccc3)C2)c(C)n1Cc1ccccc1 71811759 OSJSCUWXLVFMOO-RUZDIDTESA-N 388.511 4.409 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCn1cnc2sccc2c1=O 71844304 YYNHFJYCSDWMGO-MJGOQNOKSA-N 395.528 4.033 0 40 GIAB Fc1cccc(CCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)c1 72338756 JLDBJBWIWPUFPI-UHFFFAOYSA-N 377.448 4.456 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101157 GEZWVHXQCBWCJG-UHFFFAOYSA-N 399.800 4.007 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)N1CCO[C@@H](c2ccccc2)C1 83854360 JLWVYMDWHZNULD-GOSISDBHSA-N 393.409 4.377 0 40 GIAB Cc1nc(N(Cc2cccnc2)C[C@@H]2CCCO2)c2c3c(sc2n1)CCC3 84271686 YHDGKTYGFDDWQA-INIZCTEOSA-N 380.517 4.069 0 40 GIAB Cc1ccccc1[C@@H](O)CN[C@H](C)c1ccc(CNC(=O)OC(C)(C)C)nc1C 95451008 KPCYZVOGXOQZAQ-IERDGZPVSA-N 399.535 4.107 0 40 GIAB O=C(N[C@@H]1CCCc2ccc(F)cc21)c1ccc(CSc2ncn[nH]2)cc1 95459332 JNNMMGGJBMZAQA-GOSISDBHSA-N 382.464 4.044 0 40 GIAB O=C(Nc1n[nH]c(Cc2cccc(F)c2)n1)c1cc(-c2ccc(Cl)cc2)on1 95464960 VXTAEIYAMINRAH-UHFFFAOYSA-N 397.797 4.095 0 40 GIAB CCCCN(CCCC)C(=O)C(=O)CC(=O)c1ccc(Br)cc1 102983929 HSZDJUSZDYTLJT-UHFFFAOYSA-N 382.298 4.020 0 40 GIAB CCCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 113627222 SMOLBVRTLRATNC-LJQANCHMSA-N 396.512 4.466 0 40 GIAB O=C(Nc1c(F)cccc1NC1CC1)c1nn(-c2ccccc2F)c2c1CCC2 174501092 ITMBZOHDIDYRHG-UHFFFAOYSA-N 394.425 4.466 0 40 GIAB Cc1ccccc1[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2F)CCS1 219303097 BYJJSBIHJVTJBW-KRWDZBQOSA-N 383.485 4.142 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219373539 JAVSTRNATAEVMP-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 222977530 HUQCGTGADBDEAA-LEWJYISDSA-N 392.528 4.351 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1C 223379826 SLHYTNMPJUOOLP-RTWAWAEBSA-N 376.529 4.210 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccc(C)c(C)c1 224618930 MGWOOJHPAIIQMW-OAQYLSRUSA-N 383.488 4.190 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 224767688 WTLRMQRUDGMNCS-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224994583 NBUYNQBYCQVAKI-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(C)cc2I)cc1 225010322 SCJUSTKEFZEGHD-UHFFFAOYSA-N 381.213 4.251 0 40 GIAB Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(I)c1 225021510 BBRXVYXKCUAXBD-UHFFFAOYSA-N 395.284 4.298 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225043809 YUCYSAIZCJQLJX-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB Cc1cccnc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 257210022 BSUQCFRBPSWPFH-YLYPHGCXSA-N 389.543 4.137 0 40 GIAB Clc1ccccc1CN1CCO[C@@H](c2cccc(Nc3ccccn3)n2)C1 257267613 MIBFLQCPHCXEBD-LJQANCHMSA-N 380.879 4.447 0 40 GIAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2cccc(F)c2)c1 257295134 QXCQPNJLBHOWQU-UHFFFAOYSA-N 393.414 4.228 0 40 GIAB Cc1cc(-c2ccccc2C(=O)O)nc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 257305792 SRNWEAQKXYECIO-SFHVURJKSA-N 381.476 4.250 0 40 GIAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc(OC)cc3)n2C)cc1 409205417 IHFCOYHOADAHPB-DQRAZIAOSA-N 382.485 4.210 0 40 GIAB O=C(c1cnc(-c2ncccn2)s1)N1CC2(CCCC2)[C@@H]1c1ccccc1 584514023 SURMEVBNMCUCAF-KRWDZBQOSA-N 376.485 4.358 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NCCC(C)(C)C(F)(F)F)C2)c1 585080005 OTPRKIBCUZPAEP-INIZCTEOSA-N 398.469 4.250 0 40 GIAB C[C@@H]1CCCc2ncc(C(=O)N[C@H]3CCC[C@H](c4nc5ccccc5[nH]4)C3)n21 650123619 PWMZNTOZZTYVHJ-PMPSAXMXSA-N 377.492 4.113 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1=NO[C@]2(CCCN(CCc3ccccc3)C2)C1 1201598426 OGQIYGJMADOWEW-JOCHJYFZSA-N 397.906 4.132 0 40 GIAB CC(C)c1ccc(CN2CCC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CO3)cc1 1615121579 NIBFVMZPTSAXLM-DEOSSOPVSA-N 396.506 4.347 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c1 1615156037 JSYSSFPUYZHIGB-HSZRJFAPSA-N 382.479 4.498 0 40 GIAB Cc1cc(N2CCC[C@@]2(C)c2ccc(C(F)(F)F)cc2)n2nc(C)nc2n1 1655770069 QETWNBNXGZRVHN-SFHVURJKSA-N 375.398 4.276 0 40 GIAB C[C@@H](NC(=O)COc1ncc(C(F)(F)F)cc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 102228682 DKZRXMDCEVSPQQ-BLFANLJRSA-N 376.806 4.074 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 11917578 KKIYBVPGEAYQLM-UHFFFAOYSA-N 398.484 4.417 0 40 GIAB O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc2ccccc12 892428 KDFGNUYSRVWCKO-UHFFFAOYSA-N 377.425 4.326 0 40 GIAB COc1ccc([C@@H](C)C(=O)NCCCc2cc3c(OC)cc(OC)cc3[nH]2)cc1 79057550 UWCBYRMNDSSSHW-OAHLLOKOSA-N 396.487 4.046 0 40 GIAB CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccs1 4516485 PLXDTDUEYLPSIM-KGLIPLIRSA-N 398.557 4.485 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)COc2ccccc2Cl)cc1 12111502 IPYQYMLMUKPSBG-UHFFFAOYSA-N 387.823 4.195 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCCc4ccccc43)n2)cc1 33145039 YKUYNXPYTYTDPB-UHFFFAOYSA-N 377.444 4.047 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)O)o1 7603694 UYVGBBXQOQDMIX-NVNXTCNLSA-N 387.373 4.072 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)NCCc1cc(F)cc2c1OCOC2 47070097 RDRHEHSRQYQOOZ-KRWDZBQOSA-N 390.480 4.015 0 40 GIAB CC[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2cccc(C)c2C)CC1 57669446 OVHIYDBBXMTWOK-FQEVSTJZSA-N 382.556 4.068 0 40 GIAB CCn1cc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)ccc1=O 47181852 SQRUCLDNKHQPJP-UHFFFAOYSA-N 399.450 4.344 0 40 GIAB COc1cc(NC(=O)NCNc2cccc3ccccc23)cc(OC)c1OC 3169814 UMVKTFYDJLZCFD-UHFFFAOYSA-N 381.432 4.057 0 40 GIAB S=C(c1cc(Br)ccc1OCc1ccccc1)N1CCOCC1 107632250 WXKUIRDQVUKFHS-UHFFFAOYSA-N 392.318 4.036 0 40 GIAB CC(C)c1ccc(NC(=O)CSC2=NN(C)CC(Oc3ccccc3)=N2)cc1 57401714 ZGJXTWHCRIRPQZ-UHFFFAOYSA-N 396.516 4.176 0 40 GIAB O=C(Nc1cccc(CNC(=O)c2cccc3ccccc23)c1)c1ccncc1 55986721 NTYRIDRTJXXCGZ-UHFFFAOYSA-N 381.435 4.417 0 40 GIAB COc1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1 20765298 MZUAIKHJEPMHGR-UHFFFAOYSA-N 392.278 4.065 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(OC)c1 24979872 NZAQIUNJYXZJAJ-UHFFFAOYSA-N 383.366 4.300 0 40 GIAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 103158545 JEKYBNHMSILYQO-CKUXNOBLSA-N 395.499 4.218 0 40 GIAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)c(C)c1 20611071 QWVOGIUNHUPFOH-UHFFFAOYSA-N 379.508 4.478 0 40 GIAB O=S(=O)(NCc1nc(-c2ccccc2Cl)no1)c1ccc2ccccc2c1 12655008 QXLLNWOTZWAYHG-UHFFFAOYSA-N 399.859 4.022 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)N2CCN(C)C[C@H]2c2ccccc2)c1 48236307 CFXMWLVTIRZCBX-FQEVSTJZSA-N 383.492 4.005 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)cc2Cl)no1 22120950 YXQNYWCPLKEVFT-UHFFFAOYSA-N 379.199 4.444 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Nc1nc2ccccc2s1 10279074 GBDGHLBSAFQRBM-UHFFFAOYSA-N 377.473 4.421 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(O)cc1)c1ccccc1 3399835 IACVUGNZOPLPHX-NRFANRHFSA-N 391.423 4.328 0 40 GIAB aggregator Cc1nc2cc(F)cc(C(=O)NCCc3ccc(C(F)(F)F)cc3)c2nc1C 58382260 HVPRRVDEIOMWLK-UHFFFAOYSA-N 391.368 4.377 0 40 GIAB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2c(C)cc(C)c(C(C)=O)c2C)C1=O 28186399 DEBSHZJZMBJZOX-QHCPKHFHSA-N 378.472 4.172 0 40 GIAB C[C@@H]1CN(C(=O)NCc2sccc2Br)C[C@@H](c2ccccc2)O1 58587151 MKJIRJTVSSVWOO-DOMZBBRYSA-N 395.322 4.182 0 40 GIAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 2374439 FAQKENBFIOJUNB-KCQSEKJDSA-N 397.540 4.039 0 40 GIAB Cc1nc(C2(NC(=O)c3ccc(COCC(F)(F)F)cc3)CCCCC2)no1 28617272 HLSOHSFCYUDPPN-UHFFFAOYSA-N 397.397 4.046 0 40 GIAB COC(=O)c1ccc(N2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1 2475107 MROULZWCFGGPLT-INIZCTEOSA-N 392.274 4.014 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccco1 2421183 MMMHVYLCOUXFBC-IBGZPJMESA-N 375.355 4.271 0 40 GIAB Clc1ccc(-c2cnc(CNc3ccccc3CN3CCOCC3)o2)cc1 48363525 XLEHZSAXQNJIAL-UHFFFAOYSA-N 383.879 4.439 0 40 GIAB CC(C)(C)C[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 48344138 IRRQLMSECULTED-SFHVURJKSA-N 377.481 4.137 0 40 GIAB CC[C@@H](NC(=O)COc1ccc(C(C)=O)cc1OC)c1ccc(Cl)cc1 11738059 AWZHPRQISOROSP-QGZVFWFLSA-N 375.852 4.198 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(C2SCCS2)cc1)c1cccc(F)c1 12855756 VTNQAKYPNQGBIH-SFHVURJKSA-N 390.549 4.337 0 40 GIAB Cc1cc2nnc(S[C@@H](C)C(=O)Nc3ccccc3F)n2c2ccccc12 3495970 OBVXJZRLWKQBLK-ZDUSSCGKSA-N 380.448 4.449 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1 12917753 WJCBOLJXNZDUMO-UHFFFAOYSA-N 377.893 4.051 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1N 21122021 NIKLOHCZLJUXKE-TZMCWYRMSA-N 399.520 4.193 0 40 GIAB COc1ccccc1NC(=O)c1sc(=S)n(-c2ccccc2OC)c1N 3632883 GDSJHCBSJKUQLH-UHFFFAOYSA-N 387.486 4.120 0 40 GIAB O=S(=O)(Cc1ccn(-c2ccccc2)n1)Cc1ccccc1C(F)(F)F 63545645 CXWKGXYOHYCTFG-UHFFFAOYSA-N 380.391 4.006 0 40 GIAB COCc1ccccc1NC(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2 64785357 SHFQXFRQOFCWSY-IBGZPJMESA-N 388.876 4.054 0 40 GIAB CC(C)c1c(C(=O)NCCOc2ccccc2)cnn1-c1cccc(Cl)c1 25646432 OWJMZWXRDDLXRS-UHFFFAOYSA-N 383.879 4.458 0 40 GIAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(F)cc21 67340571 WPPFFWDNCBWCCE-UHFFFAOYSA-N 391.439 4.221 0 40 GIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(OC)c(F)c2)C1=O 5305593 LALXEBJSSUHONT-OAQYLSRUSA-N 388.414 4.111 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3ncc(NC(=O)c4ccccc4)c(=O)n23)C1 14291523 HVTVYFBICVFFSJ-CQSZACIVSA-N 381.501 4.159 0 40 GIAB CCCc1cc(=O)oc2cc(OCc3nnc(-c4ccc(OC)cc4)o3)ccc12 14287201 CXOZGGGBWGUTHG-UHFFFAOYSA-N 392.411 4.383 0 40 GIAB CCc1nnc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)s1 6510512 VOGNNJWPFPOHQO-UHFFFAOYSA-N 392.893 4.320 0 40 GIAB COc1ccccc1NC(=O)[C@H](NC(=O)Cc1cccc2ccccc12)C(C)C 6579352 YJDYTFUKHSLLJX-HSZRJFAPSA-N 390.483 4.170 0 40 GIAB Cc1cc(C)cc(-c2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)o2)c1 6582457 TZQYDNJTDOXCEM-CYBMUJFWSA-N 378.457 4.443 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(F)cc1)N1CCC(C(=O)c2ccc(OC)cc2)CC1 14327547 YLYWAKXQUHVNAX-NRFANRHFSA-N 398.478 4.146 0 40 GIAB Cc1ccc(-n2nnnc2Sc2nc(-c3cccnc3)nc3ccccc23)cc1 15130967 SRKWSKGGMXYQCD-UHFFFAOYSA-N 397.467 4.127 0 40 GIAB O[C@H](CNc1ccc2nnc(-c3ccccc3)n2n1)c1ccc2ccccc2c1 67373051 JSXUGWUUCFFMER-HXUWFJFHSA-N 381.439 4.090 0 40 GIAB Cc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccccc1F 67341627 FYZFNIHFUSKIIH-UHFFFAOYSA-N 380.404 4.234 0 40 GIAB CN(CC(=O)N[C@@H]1CCCc2ccccc21)Cc1ccccc1N1CCCCC1 8161904 ARCITDFMNHDZSL-HSZRJFAPSA-N 391.559 4.303 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cc(C2CC2)nn1-c1ccccc1 8156567 OCFSZSJWAXIVDS-UHFFFAOYSA-N 375.428 4.163 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCO)cc1OC 9317466 BLWMRRRNPIBBLL-VZCXRCSSSA-N 390.892 4.112 0 40 GIAB O=C1Cc2cc(-c3csc(COc4ccc(F)cc4)n3)cc3c2N1CCC3 16941388 WTHAZCFKLZFWHQ-UHFFFAOYSA-N 380.444 4.364 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]2CCCC[C@@H]21 8312337 VTDDGLPIRAGEKB-UTKZUKDTSA-N 387.483 4.181 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@H](C[S@](C)=O)c2ccccc2)s1 95963841 YZINYRVVMHQZOH-XGCWNURASA-N 399.541 4.360 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)N[C@@H]1CCCOc2ccc(F)cc21 95954673 XWTQAYHPZSUXAK-MRXNPFEDSA-N 398.463 4.303 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4ccccc4OC)nc3C2)cc1 9939259 LABFGEJEXXHETF-MRXNPFEDSA-N 389.455 4.459 0 40 GIAB CCN(CC)CCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1 22107624 WQTZBRIPMVUCHT-UHFFFAOYSA-N 382.957 4.421 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)c(C)cc1OC 409076884 CNIOQQMNWCGAJV-ATVHPVEESA-N 388.533 4.135 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)CCc1ccc(OC)c(OC)c1)CC(C)(C)O2 219282010 AIMMICCHNPZGGV-GOSISDBHSA-N 399.487 4.064 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1 219039261 WCQJHBQOIPTJEF-IAGOWNOFSA-N 379.456 4.199 0 40 GIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 219993521 DJCSGULIFLPHOM-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB CCOc1ccccc1CCCNC(=O)COc1cc(C)c(Cl)c(C)c1 218923041 NRWFZBQDLNZYAJ-UHFFFAOYSA-N 375.896 4.483 0 40 GIAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 34836936 JRRIEHXWVPMBFK-WQRHYEAKSA-N 396.424 4.076 0 40 GIAB COC(=O)c1cc(OCc2cc(C)ccc2C)c2cc(OC)c(OC)cc2n1 65033511 ROUNWFQWFHERQD-UHFFFAOYSA-N 381.428 4.234 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c(C)c1 219538586 OCUITOAVVWRHOA-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB Cc1cc(N2CC[C@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)nc(C)n1 72371417 CCIHUOWDBZHZTH-INIZCTEOSA-N 397.910 4.085 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCOCC)nc2C)CCC[C@@H](C)C1 225911299 ZUMMCVKIZARTTB-IIBYNOLFSA-N 378.513 4.119 0 40 GIAB O=C(CCCc1ccc2c(c1)OCCO2)Nc1ccc(Cc2ccncc2)cc1 224945868 SQDHVNCXOIDRQX-UHFFFAOYSA-N 388.467 4.405 0 40 GIAB Cc1ccnc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c1 224020780 QMTYARBHKYXXAQ-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB CC(C)Cc1cc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)n[nH]1 80346509 PCTQMIMJCLRHCJ-UHFFFAOYSA-N 382.537 4.242 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 222625878 HOQBTAMKWICMRG-REWPJTCUSA-N 394.559 4.302 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225092704 GRCPLLBFFLKIRV-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224153590 YGSQVUIKNDVPPB-QFIPXVFZSA-N 396.506 4.234 0 40 GIAB CC(C)c1ccc(NC(=O)c2ccc(Cl)c(N(C)S(C)(=O)=O)c2)cc1 225973195 IORLWWTVYNGUEH-UHFFFAOYSA-N 380.897 4.112 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223915350 MEGYHEPHLDJPMG-SFTDATJTSA-N 391.544 4.146 0 40 GIAB Cc1nc(C(=O)N2CCS/C2=C/c2csc(NCc3ccccc3)n2)co1 225256290 PASAUONAYDBKKR-RQZCQDPDSA-N 398.513 4.239 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223814126 LYDFLJNMJWNURW-SFHVURJKSA-N 396.506 4.153 0 40 GIAB COc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1 223934257 ZGPLWRRPOFEFPW-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CC[C@@]2(O)CCCC[C@@H]2C1 80332424 WRSHZXRNROUPBB-QRWLVFNGSA-N 390.936 4.160 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1 225693613 MUIHWSYTPBFIBP-IBGZPJMESA-N 398.522 4.175 0 40 GIAB CC(C)Cc1ccc([C@H](C)C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 179162719 WMRUSKOOYJRNCD-SIKLNZKXSA-N 392.543 4.154 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC[C@H](c2noc(-c3ccco3)n2)C1 245171782 XUYOHXRVFONJRK-AWEZNQCLSA-N 392.390 4.094 0 40 GIAB CC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 257173794 XBVCHMXYCADYIR-VQTJNVASSA-N 384.545 4.457 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3Cc3cccnc3)N21 260772053 MGGQBKSGUYMUQF-QMMLZNLJSA-N 389.528 4.306 0 40 GIAB O=c1oc2ccccc2cc1C1=C[C@H]2N=C(Cc3ccc(F)cc3)SC2=N1 601014199 BHDTYCVBTCOKBL-QGZVFWFLSA-N 376.412 4.442 0 40 GIAB CC(C)c1ccc(-c2nc(CN3CC[C@@H](c4cc(O)nc(O)n4)C3)cs2)cc1 639718112 XYLRIVNPCZBSCO-MRXNPFEDSA-N 396.516 4.124 0 40 GIAB O=C(N[C@H]1CCc2cc(O)ccc2C1)N1CCC(c2ccc(F)c(F)c2)CC1 683710421 CIIBZLLKSOQIBT-SFHVURJKSA-N 386.442 4.117 0 40 GIAB O=C(C[C@H]1CCNC[C@H]1F)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1 685938977 PHAQBQSJYZAIJZ-GDBMZVCRSA-N 391.487 4.027 0 40 GIAB CC[C@@H]1C[C@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C 5468263 UIAJZRNLRIXGIP-VXGBXAGGSA-N 386.277 4.485 0 40 GIAB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 13005840 RGJWOQVVVCFPDY-SECBINFHSA-N 398.822 4.103 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714137 IWKUQYQHRLYAAR-GOSISDBHSA-N 394.924 4.086 0 40 GIAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1 14122390 KQYAJOHYKVGACM-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CSCC[C@@H]1NC(=S)N(c2ccc(-c3cc4ccccc4o3)cc2)C1=O 15252999 BNCVZYOOAFAFOP-INIZCTEOSA-N 382.510 4.443 0 40 GIAB O=C(NCCn1cc(-c2ccncc2)c(-c2cccs2)n1)C1CCCCC1 19343918 JACCLRUCBRZORE-UHFFFAOYSA-N 380.517 4.370 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCCn3nc(C)cc3C)[C@H]3CCCC[C@H]32)cc1 19574201 CGECFXGJBPSPQG-KJBBBAAKSA-N 395.547 4.377 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCC2)C1 19579754 AKXSSEAFUBJDPX-VWLOTQADSA-N 390.527 4.003 0 40 GIAB Cc1nc(C2CCN(CC[C@H](C)c3ccccc3)CC2)nc2c1CCC(=O)N2C 19739497 DUBZHLSHVJOHKI-KRWDZBQOSA-N 392.547 4.067 0 40 GIAB Cc1nc(C2CCN(Cc3ccccc3)CC2)ncc1C(=O)Nc1ccccc1 19764165 WVLCKVOJPXXVKG-UHFFFAOYSA-N 386.499 4.417 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1 1797071 HVSNYQQANCAZFS-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB CCOc1ccc2c(c1)nnn2C(=O)COc1c(C)cc(Cl)cc1Cl 226359864 DTVAOZRVOIBYHZ-UHFFFAOYSA-N 380.231 4.164 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cn2)n1 24588016 IGGAPOMJBMATLS-UHFFFAOYSA-N 389.503 4.122 0 40 GIAB COc1ccc(OC)c([C@H](C)NCc2cc(Cl)c3c(c2)OCCCO3)c1 26316327 ZACRWVSCNZTRDW-ZDUSSCGKSA-N 377.868 4.369 0 40 GIAB Cc1ccc(NC(=O)c2cnc(SCc3ccc(F)cc3)n(C)c2=O)cc1C 4376245 MGNDPWXEQMXAKF-UHFFFAOYSA-N 397.475 4.081 0 40 GIAB CCCCC[C@@]1(C(=O)OCC)C[C@@H](CSc2nc3ccccc3[nH]2)OC1=O 4312236 KQAODIXDPVCETE-XOBRGWDASA-N 390.505 4.100 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(OC)cc2)cc1 5256171 HJLYRPSVBFQBJG-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1C 27824200 OGHYYNAQDNTMMU-CYBMUJFWSA-N 380.307 4.206 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)cc1OC 40067049 XQKJGZQXGRYVBH-KRWDZBQOSA-N 383.423 4.230 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)NCCNc1ncnc2sccc12 40105362 NLCGMSJWUVWENB-UHFFFAOYSA-N 397.891 4.043 0 40 GIAB C[C@H](NCc1ccc(OCc2ccncc2)cc1)c1ccc(-n2cncn2)cc1 30545437 URYXGVMRBSFYJP-SFHVURJKSA-N 385.471 4.092 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCc1nnc(-c2ccccc2C(F)(F)F)o1 31847267 AHSJFZOIJWVRHL-UHFFFAOYSA-N 397.740 4.087 0 40 GIAB CCn1c(=O)n2nc(Cc3ccccc3)nc2c2c(-c3ccccc3)csc21 32105856 PZZZDXLZTDEKPZ-UHFFFAOYSA-N 386.480 4.383 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(O)=N3)cc1 20719094 YDQMFSXPEBRQCQ-KRWDZBQOSA-N 398.369 4.008 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n1 32578915 PWMGHMWGTHYBOV-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1 781472 JMPZMWSOWOZULC-UHFFFAOYSA-N 386.908 4.273 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc2c(c1)CCC2 2663138 RJRSXNPRYJIZPQ-UHFFFAOYSA-N 390.468 4.437 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2OCc2ccc(F)cc2)cc1 3360471 HZOIMNZPXQYEJO-UHFFFAOYSA-N 379.431 4.386 0 40 GIAB O=C(CSc1nc2ccccc2s1)NC1=NN=C(c2ccccc2)CS1 4200221 CRHZANORMGIVAO-UHFFFAOYSA-N 398.538 4.012 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)cc1C 4328906 YPEVJNYGWIRAKI-UHFFFAOYSA-N 388.463 4.274 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1 4816696 SKTXAJRVPBMXDP-RBUKOAKNSA-N 396.878 4.418 0 40 GIAB Cc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1 4968017 BAFSIDUJJBIFGA-CYBMUJFWSA-N 379.291 4.255 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(F)cc1 4997136 ZQZLZZOSSBIHLG-NSHDSACASA-N 382.420 4.476 0 40 GIAB CCc1nc(N2CCN(c3ccccc3OC)CC2)c2oc3ccccc3c2n1 5163912 PMAGEWXCGZCNPS-UHFFFAOYSA-N 388.471 4.274 0 40 GIAB Cc1ccc(N2C[C@H](NC(=O)C3c4ccccc4Oc4ccccc43)CC2=O)cc1 5194042 CZQALCBITSXQNF-QGZVFWFLSA-N 398.462 4.154 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)CC2=O)c1ccccc1Cl 5215643 AHCIQEANNVLNHM-ZDUSSCGKSA-N 395.821 4.434 0 40 GIAB O=C(CSc1nc2cc(Br)cnc2[nH]1)c1ccc(Cl)cc1 5454896 APFZNTLLMQLLQW-UHFFFAOYSA-N 382.670 4.349 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)c1 5553615 OZAXCRTVWYWAFM-UHFFFAOYSA-N 388.448 4.102 0 40 GIAB COc1cc2c(cc1NC(=O)COc1ccc3c(c1)OCO3)oc1ccccc12 6128846 CJJHQFXGDKRUMH-UHFFFAOYSA-N 391.379 4.341 0 40 GIAB O=C(NCCc1ccc2c(c1)OCCO2)C1c2ccccc2Oc2ccccc21 6278024 UBFLHGUDTAHXTN-UHFFFAOYSA-N 387.435 4.054 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1cccc(Br)c1 6315668 DPTHPSSKTABCCH-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB CC(C)CCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 6325854 PHZFDRAPLUJHKZ-JOCHJYFZSA-N 382.529 4.237 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2ccccc2)C1 7881840 BMFNKGLIXJMBCP-NSHDSACASA-N 393.668 4.094 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cncn1-c1ccccc1 8163317 RMNYYDZNJNMZHZ-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB CCC(=O)c1ccc(OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1 8391014 GACHCCHDUHMZMQ-CQSZACIVSA-N 382.485 4.487 0 40 GIAB Cc1ccc(Cl)c(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 8724010 CBTCCBYDMLVBSI-UHFFFAOYSA-N 395.286 4.156 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cc(C)n(C3CC3)c1C)CC2 8943788 ZGFWFMKJEDBXTE-VMPITWQZSA-N 380.488 4.055 0 40 GIAB CCCc1ccc(OCc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)o2)c(OC)c1 8951813 XETBTFKFBWTEHT-HZPDHXFCSA-N 387.476 4.069 0 40 GIAB O=C(CSc1nncn1C1CC1)Nc1nc2c(ccc3ccccc32)s1 8984210 QEEJTKDZGMQBEA-UHFFFAOYSA-N 381.486 4.107 0 40 GIAB CCCCCOc1ccc(/C=C/C(=O)Nc2nnc(CC)s2)cc1OC 9316539 AABOPECLBMPFDA-PKNBQFBNSA-N 375.494 4.330 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2C(F)(F)F)NC(=O)N1 9516984 DEUKJQKUKBCQOC-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCCCCC2)cs1 9625671 CLPZFARIUVCVEC-UHFFFAOYSA-N 392.912 4.386 0 40 GIAB CCSc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(OC)c(OC)c1)N2 10156723 LOXIAZDNPUEPJS-KRWDZBQOSA-N 394.500 4.463 0 40 GIAB Cc1cc(N[C@H](C)C(=O)Nc2ccc(F)cc2Cl)ccc1N1CCCC1=O 10745862 BHYYMHGZLHSVNC-CYBMUJFWSA-N 389.858 4.353 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccc4ccccc34)ccc21 10971990 SWTYIVSACNWACW-UHFFFAOYSA-N 388.467 4.402 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1 11693490 CFCUMFLIOAGTDQ-UHFFFAOYSA-N 388.427 4.056 0 40 GIAB C[C@H](Oc1c(-c2ccco2)oc2ccccc2c1=O)C(=O)NC1CCCCC1 12000435 ZSMZXMPAZBQXBJ-AWEZNQCLSA-N 381.428 4.269 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1c[nH]nc1-c1ccc(Cl)cc1 12520557 GLMZVQDXGSECEE-UHFFFAOYSA-N 394.906 4.256 0 40 GIAB CCN(c1ccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)cc1)C(C)C 12607841 NMPYWNRNAGKKQQ-HSZRJFAPSA-N 395.547 4.243 0 40 GIAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)[C@@H]1Cc2ccccc2O1 12627425 CFNNCIIILIKMJG-INIZCTEOSA-N 379.416 4.144 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 12790336 FTDKTSFQKDDKRR-RTWAWAEBSA-N 380.536 4.330 0 40 GIAB O=C(CSc1nc(-c2ccco2)nc2ccccc12)NCCc1ccccc1 12820895 MDIUZAQRKJHRTO-UHFFFAOYSA-N 389.480 4.341 0 40 GIAB CSCc1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)o1 12918231 SBDWXJLXZFCWIK-UHFFFAOYSA-N 393.559 4.436 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)NCCc2ccc(C(C)C)cc2)cc1 12924076 KJEAAPSPFJPSRX-UHFFFAOYSA-N 394.544 4.025 0 40 GIAB CC(=O)c1ccc(OC[C@@H](O)CN(C)Cc2ccc(Cl)c(Cl)c2)cc1 14238161 XQMOQCBLQQLPBH-INIZCTEOSA-N 382.287 4.068 0 40 GIAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 14495423 PFEBNCSOGSZJJX-AWEZNQCLSA-N 377.271 4.289 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1cccc(CN2CCCC2=O)c1 15583124 WRMSJQJYJBCSPI-UHFFFAOYSA-N 384.479 4.328 0 40 GIAB CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 15865554 IPYRJAZVBBXYNS-UHFFFAOYSA-N 399.878 4.302 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1 16594328 UBJOTTXAKAJINM-MRXNPFEDSA-N 389.499 4.312 0 40 GIAB Cc1cc(C)cc(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)c1 17010697 ZOFQUGDCQQKRRL-UHFFFAOYSA-N 386.521 4.395 0 40 GIAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)c1 17227276 BEXVNFIARFTXPI-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C[C@@H](C)O1 17324624 IVXBLUWYWJEHJM-GASCZTMLSA-N 381.501 4.105 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1OCc1ccc(F)cc1 18059230 OBNOMYSRPUFKBN-MYNGYRLFSA-N 399.421 4.150 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19081138 WNGPSJPIBSHBAG-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB Cc1ccc(CC(=O)N(C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)cc1 19209183 XHZOAMKNXNDIID-UHFFFAOYSA-N 392.543 4.202 0 40 GIAB Cc1cccc(C2(C(=O)NCCc3nc(C(C)(C)C)cs3)CCOCC2)c1 19662198 MGTRIVIHZZTQBR-UHFFFAOYSA-N 386.561 4.156 0 40 GIAB CN1CCCCC[C@@H]2N(C(=O)c3cccnc3)[C@H](Cc3ccccc3)C[C@@]21C 19711725 YHJKCIFXLAUAAZ-GPXNEJASSA-N 377.532 4.172 0 40 GIAB CC(C)(C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(F)cc1 19718407 OIHMWBMCARXPMW-UHFFFAOYSA-N 377.843 4.234 0 40 GIAB COC(=O)COc1ccc2cc(-c3csc(-c4ccccc4)n3)c(=O)oc2c1 20426730 VTQGIGDAROFRPK-UHFFFAOYSA-N 393.420 4.135 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)c1 20460859 ATJQIOYAMXCNQC-UHFFFAOYSA-N 386.451 4.288 0 40 GIAB CC[C@@H](NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20488726 MQKSOGCKCGNULJ-RDTXWAMCSA-N 389.517 4.461 0 40 GIAB Cc1cccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)c1C 20567591 LTAFJLJNRMRXGL-INIZCTEOSA-N 392.528 4.458 0 40 GIAB CCN(CC)CCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 22075784 XNZGCTILLMQLND-UHFFFAOYSA-N 394.918 4.498 0 40 GIAB CCCN(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O 22587472 QNPYSJAYEAPHGA-UHFFFAOYSA-N 392.499 4.118 0 40 GIAB O=C(CCN1CCSC1=O)Nc1nc(-c2cccc3ccccc23)cs1 24990029 CBFOVWOEERFOCS-UHFFFAOYSA-N 383.498 4.461 0 40 GIAB Cc1noc2ncc(C(=O)N3CCc4sccc4[C@H]3c3ccccc3)cc12 25904074 RLLJIHJNMWGXFU-LJQANCHMSA-N 375.453 4.381 0 40 GIAB Brc1ccc(OCc2nnc(NCc3ccccc3)s2)cc1 26504802 CFWIOYWBKACVKB-UHFFFAOYSA-N 376.279 4.492 0 40 GIAB COc1ccc(CN(c2ncnc3sc4c(c23)CCC4)C2CC2)c(OC)c1 26717710 IDNNXRMHFBANCF-UHFFFAOYSA-N 381.501 4.366 0 40 GIAB COc1cccc(Cn2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)cn2)c1 28239162 KLVMFYTTXBUJRO-UHFFFAOYSA-N 393.487 4.255 0 40 GIAB O=C(NCc1csc(-c2ccccc2)n1)[C@H]1CCCN1Cc1ccccc1 28240369 OCASXTQHFLLPAE-HXUWFJFHSA-N 377.513 4.091 0 40 GIAB COc1cc(C(=O)N(Cc2cccc(F)c2)c2ccccn2)cc(OC)c1OC 28291792 OCXZTIALZPRZTJ-UHFFFAOYSA-N 396.418 4.094 0 40 GIAB Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)Nc1nc2ccccc2s1 31095783 RRBZOCBDPVVUJB-UHFFFAOYSA-N 381.436 4.251 0 40 GIAB O=C([C@H]1Cc2ccccc2CN1Cc1cccc(C(F)(F)F)c1)N1CCCC1 32894959 JQAGSHHERORYDF-HXUWFJFHSA-N 388.433 4.255 0 40 GIAB O=C1O[C@@H](C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)Cc2ccccc21 32903655 UHVSGYKEUNWQER-OAHLLOKOSA-N 399.752 4.001 0 40 GIAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)NCc1cccnc1 36182125 NAGYITRYZNFQOD-UHFFFAOYSA-N 386.480 4.126 0 40 GIAB COc1ccc(N[C@H](C)C(=O)N2CCCc3ccccc32)cc1OC(F)F 40049976 XQCCIUBPUPZSNJ-CYBMUJFWSA-N 376.403 4.076 0 40 GIAB CSc1nccn1-c1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1 40135746 VGALHHZYXBIMIY-UHFFFAOYSA-N 394.525 4.476 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2ccccc2I)c(C)c1 42354217 KAZSMTIJFBPCQQ-ZDUSSCGKSA-N 379.241 4.399 0 40 GIAB CCOc1ccccc1CNC(=O)COc1ccc(Cl)cc1Br 44845416 BQCHXKIZGZGJKS-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2F)cc(-c2ccccn2)n1 49007141 PSFAGYWMRJRXRK-UHFFFAOYSA-N 388.855 4.370 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)ccc1O 49547529 UIGCUZDUACLWMO-HNNXBMFYSA-N 383.835 4.423 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1 59133018 YIPXOTIMUGYPAO-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CCCCOc1ccc(-c2cc(C(=O)NCc3cc(F)cc(F)c3)[nH]n2)cc1 72331558 MYHWYGJQORZZNW-UHFFFAOYSA-N 385.414 4.464 0 40 GIAB CCc1cc(N2CCC[C@@H]2c2nc3ccccc3n2C)nc(-c2ccncc2)n1 79061560 ZVGLWZNDTWSFCK-HXUWFJFHSA-N 384.487 4.329 0 40 GIAB CCc1ccc(OCCn2c([C@@H]3CCCN3C(C)=O)nc3ccccc32)cc1 82086482 REIIIIOZGGOJOB-QFIPXVFZSA-N 377.488 4.361 0 40 GIAB CN(C(=O)Cc1csc(NC(=O)c2ccco2)n1)C1CCCCCCC1 89334983 NXMYBSJHUKQEQT-UHFFFAOYSA-N 375.494 4.102 0 40 GIAB CCCCOc1ccc(C2=N/C(=C/c3ccc(NC(C)=O)cc3)C(=O)O2)cc1 97987577 WLWNDBIDGCWMKC-XSFVSMFZSA-N 378.428 4.168 0 40 GIAB Cc1ccccc1NC(=O)N1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cccc(F)c1)C2 100426155 RVTNJXYXCKIDJV-WOJBJXKFSA-N 395.478 4.482 0 40 GIAB COc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 101509470 NPDVDRMYZIFIOY-KRWDZBQOSA-N 383.249 4.105 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1 104766938 BMBQKYHDEIVVSC-OUKQBFOZSA-N 392.908 4.281 0 40 GIAB O=C(Cn1cnc2ccccc21)N1CCS[C@H](c2ccccc2Cl)CC1 206990945 RDIYKRONPWSUDY-IBGZPJMESA-N 385.920 4.397 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222740083 HUPSMXYOWWCGNY-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 222929256 JRRSCZXUNKLSDL-QHCPKHFHSA-N 394.559 4.302 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 222997317 TVULCEKXNBMQLP-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(CSc2ccc(Cl)cc2)c1 224392221 CPDYTKLSCXACPF-ZDUSSCGKSA-N 379.909 4.406 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224884490 PRFDKXBRTYUCEB-RTBURBONSA-N 398.919 4.439 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225056914 UZRRIQUOWZGWBA-WOJBJXKFSA-N 380.532 4.260 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3ccccc3C(C)C)s2)cc1 225465244 PXYLSQYFFFSNGE-UHFFFAOYSA-N 383.473 4.355 0 40 GIAB O=C(Nc1ccccc1OC(F)(F)F)c1ccnc(O[C@@H]2CCSC2)c1 225723252 KTTDBHSBIKDBLB-GFCCVEGCSA-N 384.379 4.117 0 40 GIAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)c1 225822353 RNPOABFNVJJXNF-UHFFFAOYSA-N 392.843 4.024 0 40 GIAB C[C@@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccc(Br)o1 226254068 JVQRXIDHJYIHTP-LLVKDONJSA-N 378.270 4.255 0 40 GIAB NC(=O)c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 226319164 LWQVEXTWMVLRFC-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 245225291 RMCAGPMISDBGBY-ZFHIRANCSA-N 381.495 4.112 0 40 GIAB CN(C(=O)c1ccc(-c2ccc(F)cc2)o1)[C@H]1CCCN(c2ccccc2)C1=O 524548113 RTRPIMDPHNOTIF-IBGZPJMESA-N 392.430 4.353 0 40 GIAB CN(Cc1ccccn1)[C@H]1CCCN(C(=O)Nc2ccc3ccoc3c2)CC1 567184255 QVPUYGZUFDWSJP-FQEVSTJZSA-N 378.476 4.346 0 40 GIAB Cn1cc([C@@H]2CN(C(=O)C3(c4cccs4)CCCC3)Cc3ccccc32)cn1 575619484 MHYHRGPMXGTTAJ-FQEVSTJZSA-N 391.540 4.468 0 40 GIAB CC(C)CNC(=O)c1cc(NC(=O)c2ccnc(C(F)(F)F)c2)ccc1Cl 585083826 YQBHQJYQBFCXHZ-UHFFFAOYSA-N 399.800 4.392 0 40 GIAB Cc1sc(C(C)(C)NC(=O)[C@H]2CCc3nc[nH]c3C2)nc1-c1ccccc1F 615475770 XYFYLMSSXVYUAJ-ZDUSSCGKSA-N 398.507 4.137 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)C1(c2ccc(F)cc2)CC1 670910388 OHXFPBWSIWNXSK-MRXNPFEDSA-N 387.501 4.497 0 40 GIAB O=C(c1ccc2c(c1)nc(O)n2C1CC1)N1CC=C(c2c(F)cccc2F)CC1 952994639 BLRHDYGDNUYVGY-UHFFFAOYSA-N 395.409 4.285 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 990262 FROLNMMGVQMHDE-MOPGFXCFSA-N 380.444 4.077 0 40 GIAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1 1016442 CLBSOALAIVVOQC-SFHVURJKSA-N 385.851 4.005 0 40 GIAB COc1ccccc1[C@H](CCNS(=O)(=O)c1ccc(C)cc1)c1ccco1 1254185 XNXAQQDNYMTRES-IBGZPJMESA-N 385.485 4.097 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(C)c3)c3ccccc32)cc1 1320489 YISFQFZSWSFQNP-RUZDIDTESA-N 385.463 4.311 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1 1332587 CMWLXFPVIKKFJB-UHFFFAOYSA-N 377.469 4.441 0 40 GIAB COC(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 1448013 WRECPARKNCKERT-UHFFFAOYSA-N 378.302 4.031 0 40 GIAB biogenic Cc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c2ccccc2n1 2627474 RETMOLAOPOYEEM-UHFFFAOYSA-N 399.244 4.101 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1 2653785 YCIGMJMJLRXINB-UHFFFAOYSA-N 382.851 4.104 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c([nH]c3ccccc32)c1=O 2720614 ORZYYCUWKJDQSY-UHFFFAOYSA-N 383.860 4.043 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CSc3cccc[n+]3[O-])ccc21 3330702 MGVKLSABXACEDS-UHFFFAOYSA-N 377.469 4.179 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3608164 BTZYHPKNMFXQOJ-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(O)c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1 4174308 GJZSWALQBJAEBT-UHFFFAOYSA-N 396.196 4.101 0 40 GIAB O=C(NC[C@H]1COc2ccccc2O1)c1ncoc1-c1ccc2ccccc2c1 5002093 DMWJGSADYGQWDI-SFHVURJKSA-N 386.407 4.065 0 40 GIAB Cn1c(-c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)nc2ccccc21 5207949 UIXFXHZSFMIHTM-UHFFFAOYSA-N 394.438 4.362 0 40 GIAB COc1ccc2ccccc2c1/C=C/[C@@]12NC(=O)CN1c1ccccc1C2(C)C 5219074 YKEXFMRLKKUMAD-LECGRMGRSA-N 384.479 4.486 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 5438683 SBJUHRMSMXTUHU-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C(C)C)cc2)cc1 5482504 BUULAAATKJOGJJ-HXUWFJFHSA-N 379.460 4.085 0 40 GIAB CCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CC(C)(C)OC4)cc1 5690590 IXSMUMXHWKEXRY-UHFFFAOYSA-N 388.514 4.360 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1Br 6276063 RVRQBJFXVWPTCB-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F 6305104 WGBPISOJWQKTSC-IBGZPJMESA-N 397.450 4.382 0 40 GIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1c(F)cccc1Cl 6366999 UYVAIJYTYOIIAN-QGZVFWFLSA-N 390.867 4.362 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 7255367 IXSOXEMLPHRNFS-NTCAYCPXSA-N 381.472 4.405 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1 7605035 YCJUNCXWDNHGFD-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1 8065633 WMGLRECUDZWNTI-UHFFFAOYSA-N 396.516 4.084 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)Cc1cnn(Cc2ccccc2)c1 8733756 OMZFQBZFQPJGSJ-UHFFFAOYSA-N 384.483 4.155 0 40 GIAB O=C(CSCc1ccccc1Br)NCCCc1ccccc1 10110163 FFSYIUIAEZWVTE-UHFFFAOYSA-N 378.335 4.431 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccccc3)=NN12 10214283 MQKOJGCGMWKZFH-HXUWFJFHSA-N 377.488 4.051 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10628646 PWAVFXFQXFJAHC-MRXNPFEDSA-N 395.406 4.108 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11552050 NYASWXAAYWWUGK-MRXNPFEDSA-N 377.444 4.435 0 40 GIAB O=C(NCc1ccncc1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 12521665 SBJGWBVFYUCIJC-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](C)c2ccncc2)c1 12534574 GGZWAWBZKOPADZ-QGZVFWFLSA-N 398.466 4.434 0 40 GIAB CCn1c(-c2ccccc2OC)nn(CN2CCc3sccc3C2)c1=S 12775293 PPUDZZYRCFVBFW-UHFFFAOYSA-N 386.546 4.187 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12905471 JYFBGGPAAIVSLW-QGZVFWFLSA-N 383.451 4.219 0 40 GIAB COc1ccc2nc(NC(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)sc2c1 12997235 SMFDJLJEWHMAEZ-SFHVURJKSA-N 393.468 4.208 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 13670983 JSEWECKDTNJPJF-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB CC(=O)c1cc(Br)ccc1OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 14197349 WPEAFROGXXCDEA-YOEHRIQHSA-N 394.309 4.212 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@](Cc2ccc(-c3ccccc3)cc2)(C(N)=O)C1 19081132 UGZODCNXKGKKNR-XMMPIXPASA-N 378.516 4.036 0 40 GIAB CCn1ncc(-c2cc(C(=O)Nc3ccc4c(c3)nc(C(C)C)n4C)no2)c1C 19524057 LYLQREKJSQYIOW-UHFFFAOYSA-N 392.463 4.129 0 40 GIAB Cc1ncsc1-c1nnc(C2CCN(Cc3cccc(F)c3F)CC2)o1 19563197 QXPAIXRYCPHFTN-UHFFFAOYSA-N 376.432 4.159 0 40 GIAB Cc1nn(-c2ccccn2)c2nc(C3CCN(C(=O)c4ccccc4)CC3)ccc12 19744690 YIVRMPBUEDAOCL-UHFFFAOYSA-N 397.482 4.144 0 40 GIAB CN1C(=O)CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1 20720623 CFEUXJMMNAUTEI-WMZOPIPTSA-N 376.378 4.254 0 40 GIAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(-c4ccc(C)cc4)nc3nc2C1 20796516 AHENRVNMRSKMBE-MRXNPFEDSA-N 384.439 4.021 0 40 GIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(OC)cc3s2)cc1 21684678 DLUDXKLWWMCQSC-UHFFFAOYSA-N 394.456 4.060 0 40 GIAB C[C@H](Sc1ccc(F)c(Cl)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 21761380 QPIRHESFLLCWCH-JTQLQIEISA-N 387.885 4.214 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccc(F)cc4)nc32)c1 21801276 SLOCPFWPWHPADD-UHFFFAOYSA-N 387.418 4.500 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 21924647 VOXWJANHSFEDFB-UHFFFAOYSA-N 394.327 4.412 0 40 GIAB CCN1C(=O)S/C(=C\c2cccn2-c2cccc(Br)c2)C1=O 23382698 FSOPSNPMRKSHOI-UVTDQMKNSA-N 377.263 4.296 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3coc(-c4ccc(C)cc4C)n3)CC2)cc1 24835630 CTVNUXXWDDIHJU-UHFFFAOYSA-N 389.499 4.483 0 40 GIAB O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1ccc(Cl)cc1Cl 27453039 YQNGIDRTQBJJCA-UHFFFAOYSA-N 393.270 4.247 0 40 GIAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Cl 32125214 WJJDGDWXIYFXQL-UHFFFAOYSA-N 378.881 4.030 0 40 GIAB COc1ccc(CN(C)C(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)c(OC)c1OC 32193818 BFXJFKNYEPXBHR-VLSASAQSSA-N 385.460 4.101 0 40 GIAB O=C(CSc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 32753566 ALNOAHGTPFQGNU-UHFFFAOYSA-N 397.931 4.329 0 40 GIAB CN(CCOc1ccccc1)Cn1nc(-c2cccs2)n(C2CC2)c1=S 32781605 PJWRNUSNKGTLPL-UHFFFAOYSA-N 386.546 4.446 0 40 GIAB CCOc1ccc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 36635859 OZUYADWMRNNVNH-CQSZACIVSA-N 379.243 4.136 0 40 GIAB CCN(CC)Cc1cccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1 36763375 YFLHBZRJFZODPX-HSZRJFAPSA-N 391.515 4.431 0 40 GIAB O=C(OCc1cc(-c2ccc3c(c2)OCO3)on1)c1ncc(-c2ccccc2)o1 38768363 PSOZRYAKNPYRHD-UHFFFAOYSA-N 390.351 4.082 0 40 GIAB O=C(NCCSCc1ccccc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38837053 BCNWZWNUPLSFNS-FQEVSTJZSA-N 386.536 4.087 0 40 GIAB CCOCc1c(C(=O)N[C@H](c2ccccc2)c2nccn2C)oc2ccccc12 40012014 ZCENFVUHCJQISM-HXUWFJFHSA-N 389.455 4.222 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(Cc2noc(-c3ccccc3)n2)CC1 47797718 TTXUWLWGYUWZJG-UHFFFAOYSA-N 383.398 4.110 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 48343850 CNZQDSJYYNXELR-SNVBAGLBSA-N 377.699 4.480 0 40 GIAB Cc1cccc(NC(=O)N2CCC[C@H](CN(C)C(=O)OC(C)(C)C)C2)c1C 58315758 IQDQITZSRDUDEC-QGZVFWFLSA-N 375.513 4.414 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)N3CCN(c4nccs4)CC3)s2)c(C)c1 58419032 OTOMLRFBDOUNOC-UHFFFAOYSA-N 398.557 4.154 0 40 GIAB O=C(Cc1ccc(-n2cccc2)cc1)N(Cc1cccc(F)c1)C[C@H]1CCCO1 58439976 MFYFURMNPLMDQO-HSZRJFAPSA-N 392.474 4.367 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cc(C)c(I)c(C)c1 59294528 XRWUXLGUGFLZIY-UHFFFAOYSA-N 395.240 4.477 0 40 GIAB COc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)c1 67259350 VDEPHJTWMFDWFJ-UHFFFAOYSA-N 389.480 4.141 0 40 GIAB O=C(c1[nH]nc(C2CC2)c1Br)N1CCCCC[C@H]1c1ccncc1 68437210 QERNVJABBJIVPO-AWEZNQCLSA-N 389.297 4.202 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(OC)c2)cc1Cl 71116123 FJOCGIZAJKXJKP-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB Cn1c(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc(Cl)c1Cl 71843915 VBDOFMMUZMYLLE-UHFFFAOYSA-N 375.259 4.259 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccccc1F)C(=O)O3 72396590 UHVMBDYVFSNWAD-UHFFFAOYSA-N 388.402 4.383 0 40 GIAB CC(=O)Nc1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 72414595 SOZHRXJWBZRURW-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB CSc1sc(NC(=O)c2[nH]nc(C(C)C)c2Br)nc1C 95951108 JYIMEUHBRPIYSX-UHFFFAOYSA-N 375.317 4.035 0 40 GIAB COc1ccc(S(=O)(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)cc1C 95958334 UTIXGHFGPBCAFM-UHFFFAOYSA-N 397.500 4.176 0 40 GIAB COc1ccc(S(=O)(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)c(C)c1 95958336 OGCSVTBQFDFVOC-UHFFFAOYSA-N 397.500 4.176 0 40 GIAB O=C(Nc1ccccc1I)c1cccc2c1CCCC2 96171265 AHCSWFHEXSHNAB-UHFFFAOYSA-N 377.225 4.422 0 40 GIAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 102625176 BXZZXHUEFBWOJE-NBMJBFSESA-N 390.464 4.425 0 40 GIAB C[C@@H]1[C@@H](NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CCC[C@H]1C 103930802 GFLJOTNFHSLWQQ-SIFCLUCFSA-N 376.456 4.042 0 40 GIAB CCc1cccc(N(C(=O)c2ccc(S(C)(=O)=O)o2)[C@H]2C[C@H]3CC[C@H]2C3)c1 108353793 FCMNHKMUSHZEIO-BQFCYCMXSA-N 387.501 4.081 0 40 GIAB O=C(c1ccc2c(c1)OCO2)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219314506 SDSMAYVIBZRFPB-GOSISDBHSA-N 377.412 4.014 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCCc1ccc(OC(C)C)cc1 219561129 YJQMNOANSYFJRQ-HXUWFJFHSA-N 385.504 4.389 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H](CC)N(c1cccc(C)c1)S(C)(=O)=O 220508363 VJZSUDRCAPYBAX-LJQANCHMSA-N 388.533 4.049 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 222958182 LRPNARCUZUMNIK-JOCHJYFZSA-N 380.532 4.296 0 40 GIAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223200856 YCFWQXLYGVIGTP-QFIPXVFZSA-N 398.522 4.194 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccccc1C(C)(C)C 223700352 LZAZOLCCYHXRJU-FQEVSTJZSA-N 385.504 4.345 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223809357 XDHKLDOZHYRYFW-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB C[C@H]1Cc2ccccc2N1CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 224992017 QBVMVKOUSCQLNU-INIZCTEOSA-N 386.923 4.455 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1C1CCCC1 225006235 JXBHSEQEDBMVTN-LEWJYISDSA-N 389.528 4.182 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225089373 UNCGOYYSKRKBHJ-PMACEKPBSA-N 396.531 4.014 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2C)c(C)c1 225201134 AOTXOHASLYRZOF-QGZVFWFLSA-N 388.533 4.187 0 40 GIAB Oc1cccc(CN2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)c1 225220036 QUJJTCZAYTXJEF-UHFFFAOYSA-N 396.343 4.214 0 40 GIAB COC1(C(=O)Nc2ccc(OCCCN3CCCCC3)cc2)CCC(C)CC1 225640776 WELYFPBMULDAAE-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCC[C@@H](C)C1 225714561 YWINJQFPQLDMKL-GCJKJVERSA-N 376.541 4.331 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2cc(Cl)c3nc(NN)sc3c2)cc1 226313024 FLZLHRJMLYOLPD-UHFFFAOYSA-N 390.896 4.376 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(C(=O)c3coc(C)n3)[C@H](c3ccccc3)C[C@@]21C 257202989 AOEBOTPOLSNUGY-FUDKSRODSA-N 395.503 4.120 0 40 GIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(O)cc3)CC2)c1 257243619 IHUPMXVRXJJMFJ-NRFANRHFSA-N 375.896 4.150 0 40 GIAB O=C1c2cccn2[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]2N1Cc1cccs1 306133847 MXUJVUKRPRTQBC-PMACEKPBSA-N 397.931 4.285 0 40 GIAB S=C(NCCCc1ccccc1)Nc1cccc(I)c1 408585380 FWLPGSQYITXINA-UHFFFAOYSA-N 396.297 4.210 0 40 GIAB Cc1cccc(NC(=O)COc2ccccc2CNc2cccc(C(=O)O)c2)c1 408614006 XGDWCZQBVCAGAY-UHFFFAOYSA-N 390.439 4.323 0 40 GIAB C[C@H]1CN(C)c2ccccc2CN1C(=O)Nc1csc(-c2ccccn2)n1 543619789 ZUIYSDPOXHNKCV-AWEZNQCLSA-N 379.489 4.078 0 40 GIAB CC[C@H]1C[C@H](NC(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)CCO1 577407818 QEJRMOHLMPOJOL-OLZOCXBDSA-N 391.459 4.009 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)s1)c1ccc(C(F)(F)F)nc1 585148317 YMQXNLRLQRVRPT-LLVKDONJSA-N 398.431 4.354 0 40 GIAB Cc1cc(C(=O)N2CCCCCOc3ccccc3Oc3ncccc3C2)no1 643565701 HXFODKDZVGMRFH-UHFFFAOYSA-N 393.443 4.375 0 40 GIAB COc1cc(NC(=O)N2CCC(c3ccc4cccnc4n3)CC2)cc(OC)c1 653917490 LONQQCAXHFQXEE-UHFFFAOYSA-N 392.459 4.059 0 40 GIAB CNC(=O)[C@H](CCC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2362797555 FALDHGGQMZLBJL-NRFANRHFSA-N 380.488 4.076 0 40 GIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCCCC1 2093268 IFZOMXGMEIWSTH-UHFFFAOYSA-N 377.440 4.288 0 40 GIAB biogenic CC[C@H](C)COC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 2355967 BCFKYIGALMTSCJ-ZDUSSCGKSA-N 394.500 4.479 0 40 GIAB O=C(c1ccc(Br)cc1)c1cccc(I)c1 2392533 TULLZCOQGRZYMV-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccn(Cc2ccc(F)cc2)n1 2767485 OEBYKTKOARUKRB-UHFFFAOYSA-N 394.233 4.395 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)cc1 3008353 IIEXQQLVKDMPSK-UHFFFAOYSA-N 393.512 4.426 0 40 GIAB COc1ccccc1NC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N 3079500 XLMJEVPHHQNZFQ-UHFFFAOYSA-N 381.379 4.467 0 40 GIAB CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1 3249515 BVIHIKWOMZGARE-UHFFFAOYSA-N 392.452 4.382 0 40 GIAB C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3269619 FBXZKLVRBWYGLT-VIFPVBQESA-N 387.741 4.248 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3ccccc3)s2)c(C)c1 3272108 AJRXHDIBCQOAGZ-UHFFFAOYSA-N 398.557 4.350 0 40 GIAB O[C@H](CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12 3360602 YZGTUSIIFSUYJX-LJQANCHMSA-N 389.417 4.431 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3ccccc3C)n2)cc1 3621469 VVQFXQQIHXQOMK-UHFFFAOYSA-N 381.457 4.094 0 40 GIAB CC1(C)O[C@@](C)(C(O)(Cc2ccccc2)Cc2ccccc2)CC[C@H]1C(=O)O 3845837 GBHMCKICCNQKAV-NZQKXSOJSA-N 382.500 4.251 0 40 GIAB biogenic C/C=C/C(=O)Nc1c(C(=O)Nc2cc(OC)ccc2OC)oc2ccccc12 4353885 RKBCRPQCIPFUOK-QPJJXVBHSA-N 380.400 4.217 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)no1 4588278 HMJJKIWMVSXHCJ-UHFFFAOYSA-N 394.431 4.463 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 4815098 XHMWSWOFGDMUOP-RBUKOAKNSA-N 378.863 4.409 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)N(C(C)=O)c3ncnn32)cc1 4816776 UDBGAAAQQMQSNW-RBUKOAKNSA-N 382.851 4.027 0 40 GIAB O=C(NCCc1ccccc1)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1 4854444 VZAQMMABJKYHIH-OAQYLSRUSA-N 381.426 4.124 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1 4857698 VGPRJHIPXXFACT-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 5169309 DETREVDYWMBQNN-HNNXBMFYSA-N 391.500 4.432 0 40 GIAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)c1ccc(Br)cc1 5248839 SFCFCRFOEWPDPC-UHFFFAOYSA-N 382.670 4.349 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1Cl 5558876 LREUGFGZJVAFER-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccc2nc(NC(=O)CSc3ncnc4sccc34)sc2c1 6115674 VKGGMGXGYFOYGV-UHFFFAOYSA-N 388.499 4.040 0 40 GIAB CCCCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 6349894 XOLXCSSMJAOYOU-UHFFFAOYSA-N 383.448 4.115 0 40 GIAB O[C@H](COc1ccccc1F)Cn1c(Cc2ccccc2)nc2ccccc21 6383054 ZHFZAAPQNRULJI-SFHVURJKSA-N 376.431 4.206 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3cccc(C)c3C)C(C)C)n2)cc1 6736964 MQRAMMOBQOMFAP-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB O=C(COC(=O)COc1ccc2ccccc2c1)Nc1ccc(Cl)cc1F 6886364 IGDJGLQXTDIRAQ-UHFFFAOYSA-N 387.794 4.193 0 40 GIAB O=C1CCc2cc(-c3csc(NC(=O)c4cc(F)cc(F)c4)n3)ccc2N1 7036893 LQMDPSHEOXUDRO-UHFFFAOYSA-N 385.395 4.225 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C2CC2)c1 7042165 ZDGNDPBNYZAZKM-OAHLLOKOSA-N 393.512 4.468 0 40 GIAB COc1cccc2sc(N(CCCn3ccnc3)C(=O)c3cccs3)nc12 7424584 YMPZKGRBJTVEHC-UHFFFAOYSA-N 398.513 4.300 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCc1ccc(-c3ccccc3)o1)CC2 7987710 NRDDXQAPVLECKD-UHFFFAOYSA-N 391.467 4.481 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c(Cl)c1Cl 8115709 MCMOIHRHQSZRQA-UHFFFAOYSA-N 380.680 4.134 0 40 GIAB COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCCC3)o2)c(C)c1 8336566 ADWOETZLAZPREC-VBKFSLOCSA-N 378.428 4.007 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C 9665570 QRDYSFBULHCVPW-UHFFFAOYSA-N 380.517 4.318 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(C[C@H]3COc4ccccc4O3)c(=O)c12 9836707 DXWMMNAVAXKEBI-INIZCTEOSA-N 390.464 4.273 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10365113 QWDMZPYCZQMHSZ-UHFFFAOYSA-N 379.504 4.065 0 40 GIAB C[C@@H](OC(=O)c1cncc(Br)c1)C(=O)C12CC3CC(CC(C3)C1)C2 11028035 VTLHRGMRQANFDI-UZNLNLPZSA-N 392.293 4.175 0 40 GIAB CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1 11694848 FEPAYXGJEZOWOQ-CDHQVMDDSA-N 375.476 4.060 0 40 GIAB Cc1nn([C@@H](C)CNCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)c(C)c1C 12187466 WPPBWPCEXYLUNP-ZDUSSCGKSA-N 384.911 4.168 0 40 GIAB Cc1cc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)c(C)[nH]1 12548901 OOJJWKAQHCJXPU-UHFFFAOYSA-N 395.532 4.178 0 40 GIAB Cc1noc2nc(-c3cccs3)cc(C(=O)NCc3nc4ccccc4[nH]3)c12 12576413 LRBJLODRXVGBMJ-UHFFFAOYSA-N 389.440 4.066 0 40 GIAB Cc1cc(N2CCCC2)ccc1NS(=O)(=O)c1cccc(Br)c1 12604625 RTSBFGZMWZAHGD-UHFFFAOYSA-N 395.322 4.159 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)N(C)CC(=O)Nc1cccc2ccccc12 12775637 PATYBQWXNGEBLH-KRWDZBQOSA-N 375.472 4.489 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2csc(-c3ccc(F)cc3)n2)c1C 12821669 GPZPECAFENPVIM-UHFFFAOYSA-N 397.475 4.277 0 40 GIAB COc1ccc(CN(Cn2nc(C(C)(C)C)[nH]c2=S)CC(F)(F)F)cc1 12867749 OYWUDQPMWHRIGK-UHFFFAOYSA-N 388.459 4.269 0 40 GIAB O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2c1cnn2-c1ccccc1 13878675 UKQZOCRWQGSNGE-DHZHZOJOSA-N 393.244 4.042 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)N(C)Cc4ccccc4)cc3c2C1 14017326 OVQBKMCPULRGRN-INIZCTEOSA-N 390.483 4.108 0 40 GIAB CC1CCN(Cc2csc(NC(=O)c3cc(-c4ccccc4)[nH]n3)n2)CC1 14527565 QGFJZYFTYUYOKD-UHFFFAOYSA-N 381.505 4.017 0 40 GIAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)Nc1ccc2c(c1)CCC2 14897807 NWEQOMJPSKDHQP-IZZDOVSWSA-N 394.475 4.334 0 40 GIAB CCSCCn1c(C)c(C(=O)OCCOC)c2cc(O)c3ccccc3c21 15081787 AFHQPERKXCRQPP-UHFFFAOYSA-N 387.501 4.365 0 40 GIAB CSCC[C@H]1NC(=S)N(c2ccc(-c3cc4ccccc4o3)cc2)C1=O 15253002 BNCVZYOOAFAFOP-MRXNPFEDSA-N 382.510 4.443 0 40 GIAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1ccc(F)cc1 16777928 SXXYCCZUCGKDEU-UHFFFAOYSA-N 399.495 4.352 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)CC(=O)N2C 16977035 ATNYPOAIMHMFBK-UHFFFAOYSA-N 381.819 4.075 0 40 GIAB CC(=O)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19017265 MHOYLHHUQKGILJ-HXUWFJFHSA-N 391.450 4.495 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)on1 19122121 CRUVCEZHHHIGGZ-MRXNPFEDSA-N 396.878 4.422 0 40 GIAB Cc1cccc(-c2ccccc2C[C@]2(C(N)=O)CCN(C(=O)c3ccccc3)C2)c1 19235499 LKMKVVSBZUQVJE-AREMUKBSSA-N 398.506 4.222 0 40 GIAB O=C(NC1CCC2(CC1)CC(=O)c1ccccc1O2)c1ccc2ncccc2c1 19374554 JNIGBBPMVSFXIX-UHFFFAOYSA-N 386.451 4.311 0 40 GIAB Cc1noc(-c2cnn(C)c2[C@@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19558710 IZXJQILCIQQSDX-IBGZPJMESA-N 396.466 4.127 0 40 GIAB COc1ccc(CC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccncc2)cc1C 19571155 FEDXMYDHFPECMJ-FQEVSTJZSA-N 390.487 4.085 0 40 GIAB Cc1cc(C)n([C@H](c2cc(O)n3nc(C)c(-c4ccccc4)c3n2)C(C)C)n1 19573258 SRPKBIGRWMCHRR-NRFANRHFSA-N 375.476 4.469 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20745714 RBQDIHBSZNVDNI-IBGZPJMESA-N 399.237 4.409 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CC(=O)N(Cc2ccco2)C1 21006958 MGMAFWOLVZOIIP-MRXNPFEDSA-N 375.428 4.010 0 40 GIAB CCN(Cc1ccccc1)C(=O)C1CCN(c2ccc(-c3ccco3)nn2)CC1 22494810 LQLZXXLSKDSCEV-UHFFFAOYSA-N 390.487 4.002 0 40 GIAB O=C(CCc1ccccc1F)N1CCN(Cc2cccc3ccccc23)CC1 23957190 CHUIRFOLHLGZIJ-UHFFFAOYSA-N 376.475 4.256 0 40 GIAB COc1ccccc1-c1cc(COC(=O)CCC(=O)c2ccc(C)s2)on1 26267186 PGCYFUYMQRJDLS-UHFFFAOYSA-N 385.441 4.426 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cccc(C)c2)N2CCCCCC2)cc1 27584477 YWQFTEVLWWUEFJ-HSZRJFAPSA-N 380.532 4.416 0 40 GIAB CSc1ncc(Br)c(C(=O)Nc2ccccc2C(F)(F)F)n1 27742930 DUVXHJZOTHCNBH-UHFFFAOYSA-N 392.200 4.232 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1cc(-c2ccc(Br)cc2)no1 27747437 ARIAJRAEDOIBJP-UHFFFAOYSA-N 391.196 4.261 0 40 GIAB CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccccc3Cl)c(C)oc2c1 32634056 VLXXXKFSWLQELW-UHFFFAOYSA-N 386.787 4.272 0 40 GIAB biogenic O=C(Nc1cccc(Br)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 32755129 ZAJMJPCIDQWMBX-LBPRGKRZSA-N 393.306 4.002 0 40 GIAB O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 33586303 STUDGXDLOWXFFX-UHFFFAOYSA-N 384.206 4.491 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccccc2F)CC1 39752561 XSVMNCAZAGTXGF-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB COc1ccccc1CNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39772380 ZOLFRDBMZKNHHZ-UHFFFAOYSA-N 390.886 4.016 0 40 GIAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)cc1 49550690 QRMNYEVTJRALNP-MRXNPFEDSA-N 395.846 4.495 0 40 GIAB Cc1c(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)oc2c(C)cccc12 53010207 RQPMLRMDXZHEEA-UHFFFAOYSA-N 376.456 4.084 0 40 GIAB CN(C(=O)NCC1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2ccccc21 56803409 UHZROZVAVBZITL-OAQYLSRUSA-N 382.479 4.203 0 40 GIAB CCOC(=O)N1CCN(C(=O)c2ccc(CSCc3ccccc3)cc2)CC1 59960788 GXCHXFQSVFHZCJ-UHFFFAOYSA-N 398.528 4.034 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cn2ccnc2C)CC1 62017642 VOPDMTHWBSDCFE-UHFFFAOYSA-N 398.894 4.361 0 40 GIAB O=C1COc2ccc(Br)cc2CN1Cc1ccc(F)cc1Cl 65184437 YRRGLWYJDCKUJT-UHFFFAOYSA-N 384.632 4.163 0 40 GIAB Cc1noc(C)c1[C@@H](C)C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 65474867 JODMZIZNTYSIEY-SPLOXXLWSA-N 388.471 4.187 0 40 GIAB Cc1nn2cc(CCCOC(=O)C[C@@H](C)CCc3ccccc3)cnc2c1C 65564986 ITJRPULIWAICTH-KRWDZBQOSA-N 379.504 4.481 0 40 GIAB c1ccc(Nc2nccc([C@@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)n2)nc1 72378105 JFJISTCCKMNLNK-LJQANCHMSA-N 384.487 4.476 0 40 GIAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1ccc(OC(F)F)cc1 84622372 RHCTULOSZMYNKT-WFASDCNBSA-N 386.439 4.015 0 40 GIAB O=C(COc1ccc(Oc2ccccn2)cc1)N1CCCc2ccc(F)cc21 89883930 IDLWPUIPEFKONL-UHFFFAOYSA-N 378.403 4.371 0 40 GIAB CO[C@H](c1ccccc1Cl)[C@@H](C)NC(=O)CCc1cnn(-c2ccccc2)c1 95465845 DXXHRBHOCQQKNC-ZHRRBRCNSA-N 397.906 4.351 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3c2c(C)nn3Cc2ccccc2)ccc1O 95472759 WLALWYNPRVQALI-FQEVSTJZSA-N 395.484 4.378 0 40 GIAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc3c2ccn3CC(C)C)n[nH]1 95475845 GBXVSHOHLNMVTA-UHFFFAOYSA-N 390.491 4.290 0 40 GIAB O=C(CCn1ccc2ccc(F)cc21)N1CCC[C@H]1c1nc2ccccc2[nH]1 96223487 UQNAVQLRZJLWJJ-IBGZPJMESA-N 376.435 4.411 0 40 GIAB Cc1cc(NC(=O)c2cc3c(s2)CCN3C(=O)c2ccc(F)cc2)ccn1 96264557 WNAVHUIGMGXGOO-UHFFFAOYSA-N 381.432 4.046 0 40 GIAB C[C@@]12C[C@H](NC(=O)N1c1cc(F)ccc1F)c1cc(Br)ccc1O2 101084956 FCDQLECNOSUTSA-SUMWQHHRSA-N 395.203 4.497 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104745746 IQLOGDPAOUVLFL-ROWPZFDLSA-N 398.528 4.042 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 136533420 ZUKMLNBYDFUJCV-ROUUACIJSA-N 376.456 4.235 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)o1 195529042 LSELYNHNNZHEKN-OQMKEHIESA-N 377.485 4.297 0 40 GIAB O=C(NC[C@H]1CCCN(c2nccs2)C1)c1cc2cc(F)ccc2s1 206833284 KXQDGVZOXGTZSZ-GFCCVEGCSA-N 375.494 4.143 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223222592 FOWRUMUQGSYRBC-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1 224079900 YLQNHYRXVZPMLE-FQEVSTJZSA-N 392.543 4.138 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225163410 QJBZWDMNTOBBMD-NRFANRHFSA-N 384.495 4.010 0 40 GIAB Cc1cccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1 225294075 FNGFWQMOVWXVKD-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)NCCCN1CCc2ccccc21 225335209 YZPMWWGKBGAROJ-UHFFFAOYSA-N 377.315 4.495 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC 225690440 DVKITAHHDNPNMY-UHFFFAOYSA-N 390.530 4.009 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225719633 RLUCRGNHKCXJBS-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2snnc2-c2cccs2)cc1 225790606 RHUYLIBFNHFPRW-UHFFFAOYSA-N 387.486 4.476 0 40 GIAB CC(C)(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225894523 WVLONPYZDDHHBP-UHFFFAOYSA-N 385.537 4.344 0 40 GIAB Cc1cc(I)ccc1NC(=O)c1cc(N)ccc1Cl 226268910 GPDGVQMSZZZLSU-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB CC(=O)N[C@]1(C)C[C@@H](CC2=C(C)CCCC2(C)C)O[C@@H]2[C@H]1CC=C(C)[C@H]2O 257300368 RUAOLZFUSOIOFL-OPYGSTPGSA-N 375.553 4.283 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)cn1 257331727 XUACVBVIOVJULA-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB COc1ccc(C(=O)N[C@@H](c2ccsc2)c2cccs2)c(OC)c1OC 390826046 ALATVWUVISWJQE-INIZCTEOSA-N 389.498 4.355 0 40 GIAB O=Cc1cc(Br)c(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)o1 408553293 QBJIAAVPSGAHOD-UHFFFAOYSA-N 384.642 4.444 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 408906273 FCQVMGNZGFOWJP-UHFFFAOYSA-N 394.320 4.344 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1 408957734 VPVJAHOGVDOQAZ-XSFVSMFZSA-N 387.366 4.389 0 40 GIAB COc1ccc(C)cc1NC(=O)Cn1nc(COc2cccc(C)c2)oc1=S 409152041 AAISKDOQWGYYOQ-UHFFFAOYSA-N 399.472 4.049 0 40 GIAB CCCn1c(SCc2nc(-c3ccccc3F)no2)nc2ccccc2c1=O 436041823 FFBSDOVLYMSZGO-UHFFFAOYSA-N 396.447 4.288 0 40 GIAB C[C@@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC2(CCOCC2)O1 509503764 FQUAQJVCKJNBSN-GOSISDBHSA-N 389.511 4.115 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccsc1)n1cccc1)CC2 524735711 SUITXXQXKNWAFD-LJQANCHMSA-N 396.512 4.131 0 40 GIAB COCCn1ccc2ccc(NC(=O)N[C@H]3CCCN(c4ccccc4)C3)cc21 537798635 IFVNJPDDCBPGIU-FQEVSTJZSA-N 392.503 4.078 0 40 GIAB O=C(NC[C@@H](c1ccsc1)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1 675007753 NBQLFFBSBORFHF-ZDUSSCGKSA-N 392.839 4.020 0 40 GIAB Cc1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)s1 1615158607 RIMJVKLKPUUOIE-QAPCUYQASA-N 387.524 4.419 0 40 GIAB CCOC(=O)CSc1nnc(Nc2ccc(C)cc2)n1-c1ccc(C)cc1 725817 BNSSEMAKUUALAM-UHFFFAOYSA-N 382.489 4.283 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)c1 828067 QFTYHTNRSAIHCY-UHFFFAOYSA-N 388.427 4.080 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1 905679 PUEXCUHMONZMHG-UHFFFAOYSA-N 394.427 4.152 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 955485 KFEGWVLTCRITCS-QPJJXVBHSA-N 380.227 4.197 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)c(Cl)c1 976158 IBKNLIFWCRFFCU-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)c1ccco1)c1ccc(F)cc1 1382769 KIRNUXKDYXSZJD-FQEVSTJZSA-N 396.418 4.459 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc3ccccc23)cc1OC 1962012 CAUIMWKNFXLKIN-ACCUITESSA-N 391.423 4.052 0 40 GIAB CSc1nsc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1 2330020 RCQOWSPVELNCGA-UHFFFAOYSA-N 398.535 4.253 0 40 GIAB COc1cc(CC(=O)OCc2c(Cl)cccc2Cl)cc(OC)c1OC 3318581 QJIUNVDXQAPFGG-UHFFFAOYSA-N 385.243 4.305 0 40 GIAB Cc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)sc2c1 3387708 JLEOOGFPOMDTAJ-UHFFFAOYSA-N 393.512 4.404 0 40 GIAB CN(C)CCN(C(=O)c1nc2ccccc2s1)c1nc2ccccc2s1 4585275 UONOSQCJVSIXAZ-UHFFFAOYSA-N 382.514 4.114 0 40 GIAB O=C(Cc1ccccc1)NCCc1nc2ccccc2n1Cc1ccc(F)cc1 5235874 WSJFCDYGXNOIIF-UHFFFAOYSA-N 387.458 4.125 0 40 GIAB O=C(CSc1ccc([N+](=O)[O-])cn1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 6045722 KWBTVALNOJZJRZ-ZBFHGGJFSA-N 397.481 4.084 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(F)c2)NC(=O)N1 6053154 WQCKQFFQOIKXAU-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1csc(-c2ccccc2)n1 6590607 LATBYMHFEZCCMX-UHFFFAOYSA-N 391.418 4.298 0 40 GIAB CCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 6629010 WNZJPVNEDKBUAG-UHFFFAOYSA-N 380.517 4.251 0 40 GIAB CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1 6629618 YUMBCEFYSBFRBI-UHFFFAOYSA-N 380.517 4.169 0 40 GIAB Cc1nn(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c(C)c1Cl 6831502 WMMXYCXFKLBMHU-UHFFFAOYSA-N 394.906 4.105 0 40 GIAB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 8022222 OQAXGTRXSAPYIW-NRFANRHFSA-N 393.483 4.388 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NC[C@H](c1cccs1)N1CCCC1 8025791 IRRUNVBRNPYYES-OAQYLSRUSA-N 393.556 4.409 0 40 GIAB O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl 8074319 KEOKUDAIHIQCNS-UHFFFAOYSA-N 384.206 4.491 0 40 GIAB Cc1cccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2cccc(C)c2)c1 8476887 GYPDCYVPGFEDMM-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2ccc(-c3c(Cl)cccc3Cl)o2)n1 9910706 NSAFHCLYRUFNEW-UHFFFAOYSA-N 396.255 4.489 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)CCc3nc4ccccc4[nH]3)s2)cs1 11719903 RRYRRODSZPKCAF-UHFFFAOYSA-N 396.541 4.348 0 40 GIAB CC(C)OCCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 11923302 YBYJUZHJZQGOCZ-UHFFFAOYSA-N 383.517 4.205 0 40 GIAB Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc4ncccc4c3)cc12 12118162 GRCRGHQKRUOOAF-UHFFFAOYSA-N 381.439 4.183 0 40 GIAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3ccc(Cl)cc3)no2)[nH]1 12414988 BHQAMPUDDLRUIU-UHFFFAOYSA-N 396.859 4.433 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3ccc(OC(C)C)cc3)no2)cc1OC 12638519 HKXYRAGMROMJMB-UHFFFAOYSA-N 396.443 4.076 0 40 GIAB COc1ccc([C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1F 12852635 KWHSVVMUXLVUCL-SECBINFHSA-N 378.252 4.181 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@@H](C)c1ccc(F)c(F)c1 12880775 MQFYNGDTWPVDOL-AWEZNQCLSA-N 398.457 4.387 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21 13584037 VUUSNFCHLQOSKO-UHFFFAOYSA-N 392.908 4.003 0 40 GIAB COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(OC(F)F)cc1)CC2 13687066 JFHGPFPDCWCUHT-UHFFFAOYSA-N 394.443 4.060 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC(C)C)c1 13811657 YVMUBHKKWFCWJO-UHFFFAOYSA-N 378.472 4.144 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl 15028301 FMDXWLWAWMRPKO-UHFFFAOYSA-N 390.793 4.016 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)coc2c1 16002703 YNQSZABLXVAXHN-UHFFFAOYSA-N 397.906 4.328 0 40 GIAB CC(C)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 16121521 IEYKVAMRLHBEOD-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccc(C)cc4[nH]3)ccc21 16745735 WIZLEGTZRONBRG-ZDUSSCGKSA-N 379.485 4.144 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ccc(F)cc3)n2)cc1 18117921 SCIJXIYLNLUMQK-UHFFFAOYSA-N 383.448 4.479 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)CCC3CCCC3)C1)N2 19127712 AODQHOVCFQPZNX-FGTMMUONSA-N 394.510 4.391 0 40 GIAB CN1CCN(C(=O)CC2(c3ccc(Cl)cc3)C3CC4CC(C3)CC2C4)CC1 20389017 XDUFXJIZTFOCLG-UHFFFAOYSA-N 386.967 4.198 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc1Cl 22534404 DVPIFEDDYIQICC-UHFFFAOYSA-N 381.881 4.243 0 40 GIAB c1csc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)co2)c1 22799671 HSMBKRUDIFXEGD-UHFFFAOYSA-N 396.541 4.331 0 40 GIAB Cc1ccc2nc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C)sc2c1 22976375 ORQRMZRRDCERLI-UHFFFAOYSA-N 377.473 4.325 0 40 GIAB Cc1ccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)n1C 25352414 GJTKKUVILRYYDT-UHFFFAOYSA-N 396.800 4.121 0 40 GIAB O=C(CCN1CCO[C@@H](c2ccccc2)C1)Nc1c(Cl)cccc1Cl 25948797 LPWMLRPGJNQRGZ-QGZVFWFLSA-N 379.287 4.396 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](c2cccs2)N2CCCCCC2)cc1 27662495 HQRCBYJNJFRCAS-FQEVSTJZSA-N 386.561 4.423 0 40 GIAB COc1ccc([C@H](C)N(C)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1 32753582 RYMDPZXSSLQXHK-INIZCTEOSA-N 392.503 4.308 0 40 GIAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1ccccc1Cc1ccccc1 32845663 SWVUCCICGULXLF-UHFFFAOYSA-N 398.506 4.312 0 40 GIAB O=C1c2ccccc2C(=O)N1CSc1nc(-c2ccco2)nc2ccccc12 32868654 SFBYUHJDLPJPIM-UHFFFAOYSA-N 387.420 4.236 0 40 GIAB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(C)n1C1CC1 33053293 LPTHXJPKHDTFSP-UHFFFAOYSA-N 386.517 4.408 0 40 GIAB CCCN1CCCc2cc(CCNC(=O)c3cc(Cl)ccc3OC)ccc21 35588077 HNNQBCOKWALVFK-UHFFFAOYSA-N 386.923 4.484 0 40 GIAB C[C@H](OC(=O)c1ccc(N2CCCCC2=O)cc1)c1nnc(-c2cccs2)o1 37123840 OUMJHAKWTVYLSK-ZDUSSCGKSA-N 397.456 4.233 0 40 GIAB CN(Cc1ccsc1)C(=O)c1cccc(OCc2cn3ccccc3n2)c1 40017213 HLAFCLKVIMNJDR-UHFFFAOYSA-N 377.469 4.247 0 40 GIAB CN(C[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1)C(=O)OC(C)(C)C 40158433 HZDBPNSYKFRRLR-ZDUSSCGKSA-N 383.439 4.076 0 40 GIAB COc1ccc(C)cc1NC(=O)N(Cc1cc(=O)[nH]c2ccccc12)C(C)C 41077017 PXXIFUSULCXWQE-UHFFFAOYSA-N 379.460 4.288 0 40 GIAB CCc1cccc(C)c1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21 44841530 PFGIOZZKQGCMTO-UHFFFAOYSA-N 380.488 4.219 0 40 GIAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NC1CCCCCC1 49007756 GNEICKQLSAUZCE-UHFFFAOYSA-N 386.521 4.252 0 40 GIAB C[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccc(F)cc1 57477220 VFFVLFGHOFNCAF-NSHDSACASA-N 388.240 4.469 0 40 GIAB O=C(CNCc1ccc(-n2cnc3ccccc32)cc1)Nc1ccc(F)c(F)c1 58161176 MIWHRQSXWCVEQU-UHFFFAOYSA-N 392.409 4.032 0 40 GIAB COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(C(F)(F)F)cc1 59309132 CMPMDVQMISCJOM-UHFFFAOYSA-N 385.769 4.174 0 40 GIAB CN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 59599671 NXYNPPLWTIIWLM-SOPDTMHMSA-N 377.425 4.100 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1C 64795228 IWOXNTPTOLSESD-UHFFFAOYSA-N 379.460 4.186 0 40 GIAB FC(F)(F)c1cccc(NC(=S)NCc2nc(-c3cccs3)no2)c1 65705174 ZMOHYEAUXPXMFE-UHFFFAOYSA-N 384.408 4.304 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3cscn3)cccc2c1=O 69493677 LAICCSDSHYQEHK-UHFFFAOYSA-N 390.464 4.497 0 40 GIAB COc1cccc(CNC(=O)c2ccc(-c3noc(CC(C)(C)C)n3)cc2)c1 72295240 QWOYFRYCTGJCAY-UHFFFAOYSA-N 379.460 4.264 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN(C(=O)c4ccnn4C)C3)c2)c1 72354084 YWQLVKXHWIGSBJ-OAQYLSRUSA-N 388.515 4.043 0 40 GIAB COc1ccccc1Cc1cccc([C@@H]2CCCN2C(=O)c2scnc2C)n1 72358087 FJQPOWSLRCCNAT-IBGZPJMESA-N 393.512 4.423 0 40 GIAB COc1ccc(C(=O)N(C)C)cc1NC(=O)c1sc2nc(C)cc(C)c2c1C 84114797 WIFHFAHDNQXGIT-UHFFFAOYSA-N 397.500 4.184 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2ccccc2C(F)(F)F)no1 89262993 MNXYDJLIYBPJIP-UHFFFAOYSA-N 378.306 4.156 0 40 GIAB O=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccc(Cl)cc1 95471622 FDYPTDSAEYPWTK-UHFFFAOYSA-N 392.640 4.083 0 40 GIAB CC(=O)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 96485274 KTQJUXUETZANHC-BXSDQEKMSA-N 388.467 4.373 0 40 GIAB Cc1cccc(C(=O)NC2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1 98212653 YUTGCFZNTGRPCQ-UHFFFAOYSA-N 394.906 4.437 0 40 GIAB Cc1ccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2cccc(F)c2)C3)cc1 100426303 VHZATIDQFDVRED-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB CCc1ccc(C2=C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1 102047768 CSBMUKQAARJLML-QGZVFWFLSA-N 382.265 4.054 0 40 GIAB C[C@H](C[C@@H](O)c1ccco1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 128475205 YXIXLBWLUCESMK-CXAGYDPISA-N 385.395 4.240 0 40 GIAB CCc1nc(S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n[nH]1 213390623 YQRICGRQRBNYCH-ZROIWOOFSA-N 375.837 4.498 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1ccc(Cl)c(C)c1 218941266 SFGUQLDGYYPYGQ-GOSISDBHSA-N 389.879 4.454 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219034459 JGPWKIKFJDSAPA-MRXNPFEDSA-N 387.439 4.316 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 222884086 FEPOODFMFUBCDY-OAQYLSRUSA-N 386.923 4.409 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223009906 KJRSDSRHSQQGMW-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(F)c1)c1ccc2c(c1)CCCC2 223094544 JTUZHEKUPGLZQM-IBGZPJMESA-N 377.481 4.143 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223543967 DHYSQROSBTXJMQ-LJQANCHMSA-N 388.511 4.326 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223761421 XMCWRFNIQFDZJI-XMSQKQJNSA-N 398.522 4.480 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224172786 KMSFDWOHXQHNDP-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224181962 AXVPPPBSONNHDK-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB CCCCCNC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224271931 ODZNGEIOPIAXQU-UHFFFAOYSA-N 394.924 4.085 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1C 224766143 ZZPSUTROWFXIAE-UHFFFAOYSA-N 388.467 4.228 0 40 GIAB CCOC(=O)c1cc(NC(=O)COc2ccc3c(c2)CCCC3)ccc1Cl 225463595 KHNIXSCHFQAVLQ-UHFFFAOYSA-N 387.863 4.413 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225470423 WIDXURYVUXAUSQ-IBGZPJMESA-N 396.531 4.131 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1 225594603 BQMPVJFUGXWTTB-HUUCEWRRSA-N 397.357 4.155 0 40 GIAB O=C(NCc1cccc2ccccc12)N[C@@H](c1cccnc1)C1CCOCC1 225623831 UCTXZUUBKXHERF-JOCHJYFZSA-N 375.472 4.202 0 40 GIAB C[C@H](NC(=S)Nc1nc(Cl)cc(N2CCC[C@@H](C)C2)n1)c1ccccc1 225963962 OSTXFTOOCYRENS-KGLIPLIRSA-N 389.956 4.414 0 40 GIAB Cc1ccccc1Cc1nnc(SCc2ccc(Cl)cc2Cl)n1N 226299334 WGZMXOZQAAYMIT-UHFFFAOYSA-N 379.316 4.490 0 40 GIAB Cc1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)cc1C(=O)O 226858788 LWEVUKYSSAOJGC-UHFFFAOYSA-N 379.522 4.349 0 40 GIAB Cc1ncoc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C)[C@H]2Cc1ccccc1 257274530 NLLXVQXQISMDPE-NABGWTBKSA-N 393.531 4.072 0 40 GIAB CCCN1C(=O)/C(=C\c2cc(OC)c(O)cc2Br)c2ccccc21 409116440 IZPWSSCUQMPZSF-ZROIWOOFSA-N 388.261 4.461 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCOCC1)c1nc2ccccc2[nH]1 575444054 XTILHJVVSXHTPH-DYESRHJHSA-N 394.519 4.164 0 40 GIAB O=C(NC[C@H](c1ccco1)c1cccs1)C1(c2ccccc2)CCOCC1 585146776 OTMPBLIVVMHUHT-GOSISDBHSA-N 381.497 4.338 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CC[C@H]2CC[C@@H](C1)S2 628653703 DZPIYRNEPJOAGK-CVEARBPZSA-N 396.541 4.106 0 40 GIAB COc1nc(C(=O)N2CCC[C@@H]2c2ccc(Br)cc2Cl)co1 629075851 DQMZHYMBKXCTBF-CYBMUJFWSA-N 385.645 4.076 0 40 GIAB O=C(O)c1cc2cc(CN3CCC4(CCc5ccccc5O4)CC3)ccc2o1 659802384 VAZXCDKMDUQSGI-UHFFFAOYSA-N 377.440 4.491 0 40 GIAB Cc1ccc2oc(C(=O)N(C)[C@@H]3CCC[C@@H](Oc4ccccc4)[C@@H]3O)cc2c1 2037924033 IMECIDALWRCKFD-SYYKKAFVSA-N 379.456 4.174 0 40 GIAB CCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3c(OC)cccc23)cc1 645464 FTEYVRGYGNHHAM-UHFFFAOYSA-N 394.427 4.340 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(C)=O 726049 LJWCBTWEGUCJFU-YBEGLDIGSA-N 385.803 4.009 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OC(C)=O 726053 BIAKHJYNZQGJRA-YVLHZVERSA-N 399.830 4.317 0 40 GIAB O=C(CN(Cc1ccco1)C(=O)c1ccco1)Nc1ccc(Cl)c(Cl)c1 860548 XXPORFPLKISAAS-UHFFFAOYSA-N 393.226 4.461 0 40 GIAB CS(=O)(=O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1 1402550 CSLGRQKYQPMBDJ-UHFFFAOYSA-N 376.890 4.352 0 40 GIAB O[C@@]1(c2cccs2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744549 PAWNFBJWJJTVRK-GOSISDBHSA-N 381.443 4.417 0 40 GIAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4c5ccccc5C[C@H]4C)cc3C2=O)cc1 1926069 JJQIXCVIJIEUIN-MRXNPFEDSA-N 396.446 4.387 0 40 GIAB Cc1ccc(-n2ncc3c2ncn2nc(CCc4ccccc4)nc32)cc1Cl 2202637 FLEJBUJNHUAENV-UHFFFAOYSA-N 388.862 4.210 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)c1 2405546 MBSJIQDTBVYCKJ-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)n1cc(Br)cn1 2764314 PCFCPCBDNMQZOB-UHFFFAOYSA-N 384.592 4.090 0 40 GIAB COCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 3033297 AWFGKDJTQVAMGF-UHFFFAOYSA-N 383.451 4.340 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1 3188784 RYXIMBIMJQPQHD-SDNWHVSQSA-N 392.908 4.022 0 40 GIAB O=S(=O)(Oc1ccc2oc3ccccc3c2c1)c1ccc2c(c1)OCCO2 3251655 FHGKQDTWCDJIAN-UHFFFAOYSA-N 382.393 4.125 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(Br)c(C)c2)c1 3353807 ZAUXAEMPTSRIAR-RUDMXATFSA-N 376.250 4.427 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1c(C)noc1C)c1ccccc1 3395768 NUKVCHZHHCMRRD-FQEVSTJZSA-N 394.427 4.227 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)o2)cc1 3468775 AQONYEIFDMQCSE-UHFFFAOYSA-N 382.485 4.473 0 40 GIAB COc1cc(CCNC(=O)Cc2ccccc2)ccc1OCc1ccccc1 3847349 VADZSMOGXJNCTO-UHFFFAOYSA-N 375.468 4.176 0 40 GIAB biogenic CCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@H]1c1ccc(C)cc1 4816927 FAGGWXOBIZGCLT-OALUTQOASA-N 376.460 4.073 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(F)cc1 4985967 LEGMOLLDCWPCFZ-UHFFFAOYSA-N 394.431 4.096 0 40 GIAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1 5093969 TVUQJVFZXTVRCN-OAHLLOKOSA-N 395.484 4.203 0 40 GIAB COCc1c(C(=O)OCc2cc(Cl)cc3c2OCOC3)oc2ccccc12 5199948 WJXCKTVHLZPRKG-UHFFFAOYSA-N 388.803 4.456 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)c(C)c1 5223075 DUBHWYBNCVKMIB-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB Nc1nc(/C=C\c2ccccc2)cc(-c2cc(/C=C\c3ccccc3)nc(N)n2)n1 5567319 RAZLWQPTMTYSMG-XSYHWHKQSA-N 392.466 4.439 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(C)cc2C)c1 6348870 DBWHMKDFOMDXRU-UHFFFAOYSA-N 389.908 4.432 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1 6589652 FIWACLUKUVMDJE-UHFFFAOYSA-N 393.468 4.073 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(O[C@@H](C)CC)cc2)cc1 6713311 LFDJWRDBWNOVEA-AWEZNQCLSA-N 399.516 4.339 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1cc(-c2ccccc2)on1 7315969 AUTINOVSJGTNAJ-NRFANRHFSA-N 388.423 4.349 0 40 GIAB O=C(CN1CCc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 7348216 SWOOGYRMEXFFRM-KRWDZBQOSA-N 377.513 4.065 0 40 GIAB C/C=C/c1ccc(OCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1 7425394 WDXDDJJJZSMUFH-VMPITWQZSA-N 393.487 4.135 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 7472780 MNNYRKBALSDHHJ-GFCCVEGCSA-N 380.341 4.145 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1 7780275 KZMGALUURGCLLB-UHFFFAOYSA-N 381.453 4.276 0 40 GIAB CCCCN1C(SCc2cccc(F)c2)=NS(=O)(=O)c2ccccc21 8023964 LWRSWMPFCBSARR-UHFFFAOYSA-N 378.494 4.424 0 40 GIAB C[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 8033499 MDWUKWOEEPQVCD-QGZVFWFLSA-N 394.496 4.021 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC[C@H]2CCCO2)cc1 8156944 GPEMFSFYYUSZBI-GOSISDBHSA-N 378.472 4.071 0 40 GIAB COc1ccc(CCNC(=O)c2csc(-c3ccc(C)cc3)n2)cc1OC 8276821 WBFYHROQCVOALD-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1 8471252 TYAMYGGNGTVDHW-RCCQNZRSSA-N 397.883 4.337 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)cc1 8538298 CLTOASKUWOUKOU-ZDUSSCGKSA-N 396.468 4.319 0 40 GIAB COc1ccc(CCc2nnc(NC(=O)C[C@H](C)c3ccccc3)s2)cc1 9095469 NISUTTIMSOOHPJ-HNNXBMFYSA-N 381.501 4.464 0 40 GIAB O=C(Cc1cccs1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 9107443 ILBRODZTNLIRRV-UHFFFAOYSA-N 376.481 4.409 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 11913731 BVRULKOVFOGRHR-CYBMUJFWSA-N 385.395 4.069 0 40 GIAB COc1ccc(CN(C)Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc1 12742646 SXTKGYOZUWHFMU-UHFFFAOYSA-N 391.496 4.292 0 40 GIAB COC(=O)c1cc(NC(=O)c2cccnc2Sc2ccccc2)ccc1F 12815344 XNPVBEJDNCQRQX-UHFFFAOYSA-N 382.416 4.411 0 40 GIAB CCN(Cc1csc(-c2cccs2)n1)Cc1nc2ccccc2c(=O)[nH]1 12878633 GUNRZRGMWYLPNS-UHFFFAOYSA-N 382.514 4.130 0 40 GIAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccc(F)c(F)c1 12878999 GXTQKKJPRZPWKJ-KRWDZBQOSA-N 383.416 4.233 0 40 GIAB CC(C)c1c(C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1ccc(Cl)cc1 12949486 MHKURANZKUUXJP-UHFFFAOYSA-N 382.851 4.000 0 40 GIAB CN(CC(=O)NCCc1cccs1)Cc1ccc(-c2ccc(Cl)cc2)o1 12998609 HTPRELHDPRTAPV-UHFFFAOYSA-N 388.920 4.452 0 40 GIAB Cc1ccccc1N1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1 13072856 AFZKGHKCRUMUQU-UHFFFAOYSA-N 378.303 4.063 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 13684687 PNGSGSKBKNPBCT-UHFFFAOYSA-N 389.455 4.053 0 40 GIAB O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)[nH]n2)c1 13984058 ZEZFDAXYOWUZPP-UHFFFAOYSA-N 383.455 4.014 0 40 GIAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1 14225103 AAVHBLWWAQNLPY-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(Br)cc3)ccc21 15830631 ZOOXWUDZROKIPZ-UHFFFAOYSA-N 377.263 4.098 0 40 GIAB CCSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 15987121 RECAENDZIRULKY-OAHLLOKOSA-N 388.493 4.471 0 40 GIAB CN(C[C@H]1OCCc2ccccc21)C(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 19082393 HOZNFZOBLYWVEC-OXQOHEQNSA-N 382.504 4.212 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)C[C@H]3C=CCC3)CC1)N2 19128573 IRMGYSZTMDUIQB-BHYGNILZSA-N 396.457 4.074 0 40 GIAB CNC1CCC2(CC1)CN(Cc1cccc(C)c1OC)Cc1ccccc1O2 19236019 YMHFYMMMZBMFDY-UHFFFAOYSA-N 380.532 4.299 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N[C@@H](C)CCCC(C)C)cc1 19276118 KAQWKNWUQMEXST-INIZCTEOSA-N 375.538 4.304 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN(Cc1ccccn1)C[C@@H]1CCCO1 19664439 CFMVUUWVQFRTKZ-QFIPXVFZSA-N 394.494 4.204 0 40 GIAB COc1ccc(-c2csc3nc(CNc4ccc(F)cc4)[nH]c(=O)c23)cc1 19926604 DVMOOTBLGHMURK-UHFFFAOYSA-N 381.432 4.411 0 40 GIAB COc1ccc(OCCN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 20799262 PCFDYRVZWHXXGA-UHFFFAOYSA-N 387.863 4.274 0 40 GIAB CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)CC 20819591 HUUQKURJRZIBJD-CQSZACIVSA-N 396.582 4.059 0 40 GIAB O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1ccccc1)C2 21658483 HYRUGZFISXOFHE-UHFFFAOYSA-N 385.389 4.014 0 40 GIAB CCc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCCC2)cc1 22573968 QOFPUUPDSYQUSI-UHFFFAOYSA-N 396.512 4.239 0 40 GIAB O=C(Nc1cccnc1)[C@@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1 23142786 VSTYHJQVTLFFJX-MRXNPFEDSA-N 393.878 4.047 0 40 GIAB COCc1c(C(=O)NCc2ccccc2CN(C)C)sc2cccc(F)c12 24084716 BRGMSCYAKRTOJZ-UHFFFAOYSA-N 386.492 4.178 0 40 GIAB O=C(CCSc1nnc(NCCc2ccccc2)s1)NC1CCCCC1 24973492 ALDMJMZXZGRVMC-UHFFFAOYSA-N 390.578 4.124 0 40 GIAB Cc1cc(OCC(=O)NC[C@@H](c2cccs2)N2CCCCC2)ccc1Cl 27582018 TWWDEIGNCMIJHN-SFHVURJKSA-N 392.952 4.432 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cc(F)ccc1Br 27606423 AZIKDVDPKJSOEU-OAHLLOKOSA-N 397.313 4.217 0 40 GIAB O=C(CSc1noc(Cc2ccccc2)n1)c1ccc(Br)cc1 28527275 BJMDDCARQWOINX-UHFFFAOYSA-N 389.274 4.398 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1C 32579521 XFQIDNMYMFKATC-UHFFFAOYSA-N 384.480 4.067 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 32720183 FPZKAVASIYNFQR-IBGZPJMESA-N 385.467 4.417 0 40 GIAB O=C(CSc1nc2ccc(Cl)cc2o1)c1c[nH]c(C(=O)N2CCCC2)c1 36758749 DMTNESSNZIASAG-UHFFFAOYSA-N 389.864 4.020 0 40 GIAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCc3sccc3C2)c1 37210467 KUEYEZWBDDTODE-NRFANRHFSA-N 378.497 4.495 0 40 GIAB O=c1c2ccccc2c(-c2nc(-c3ccccc3)no2)nn1-c1ccc(F)cc1 38486464 AFRRPBPYLGFIQO-UHFFFAOYSA-N 384.370 4.242 0 40 GIAB Cc1cc2ncn(CC3CCN(C(=O)[C@H](C)Oc4ccccc4)CC3)c2cc1C 38535225 PGSLKEOPCHBALN-IBGZPJMESA-N 391.515 4.359 0 40 GIAB CCN(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 39986791 HZFKULKVHNGCAG-UHFFFAOYSA-N 394.924 4.113 0 40 GIAB Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CNCc1ccc(N(C)C)nc1 40091414 BQAGVZRRAHUUGP-UHFFFAOYSA-N 390.318 4.238 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC 40111848 ADJNXGNBGVBORG-CYBMUJFWSA-N 396.443 4.167 0 40 GIAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(OCc2nccn2C)cc1 40119588 QTIWCPZHJRNMKK-CQSZACIVSA-N 385.414 4.111 0 40 GIAB COc1cc(C(=O)NC(C)C)ccc1OCc1ccc(Br)cc1 40127978 XQRBKGQDAPZJRJ-UHFFFAOYSA-N 378.266 4.175 0 40 GIAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Oc1ccccc1 40134487 PYVUJHUGNZFHPJ-UHFFFAOYSA-N 375.350 4.051 0 40 GIAB Cc1cc2nnc(S[C@@H](C(=O)NC3CCCC3)C(C)C)n2c2ccccc12 42951579 JMKWYILPBVBUHC-LJQANCHMSA-N 382.533 4.366 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)Nc1cccc(OC[C@@H]2CCCO2)c1 44847866 VZHABAVGMBLBQD-INIZCTEOSA-N 379.815 4.054 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1 45020076 KCESLKUHGHWUBR-SJORKVTESA-N 384.442 4.152 0 40 GIAB C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc(F)cc2)CC1 45468761 UKFORJIMLUXHRV-AWEZNQCLSA-N 386.858 4.412 0 40 GIAB CCOc1ccc(-c2nc(CN(C)Cc3c(C)noc3C)cs2)cc1OC 46060377 RZJDCOINFOZBPD-UHFFFAOYSA-N 387.505 4.454 0 40 GIAB O=C([C@H](c1ccccc1)N1CCO[C@H](c2ccc(Cl)cc2)C1)N1CCCC1 48249616 KVKFVCBFVPEJGQ-SFTDATJTSA-N 384.907 4.077 0 40 GIAB O=C(Nc1sccc1C(=O)NC1CC1)c1ccc(COc2ccccc2)o1 48342933 NQQQATPISBWNOD-UHFFFAOYSA-N 382.441 4.065 0 40 GIAB CC(C)(CNC(=O)c1cc2ccccc2cc1NC(=O)C1CC1)N1CCCCC1 49574663 GKGQTMUOXKMHMO-UHFFFAOYSA-N 393.531 4.183 0 40 GIAB COc1cc(NC(=O)Nc2cccc(Br)c2)cc(OC)c1OC 51354329 QOYAIHNODQUZFI-UHFFFAOYSA-N 381.226 4.119 0 40 GIAB CN(C)[C@@H](CNC(=O)Nc1cccc(OCc2cccnc2)c1)C1CCCCC1 58341914 UBPZOEIFBIVEGI-QFIPXVFZSA-N 396.535 4.293 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)NCc2cc(Br)ccc2F)cc1 58700648 PMHSFXROMKOCIT-UHFFFAOYSA-N 388.240 4.012 0 40 GIAB O=S(=O)(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1 58704896 FKLPDEYHKAYDLA-UHFFFAOYSA-N 381.482 4.402 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 71285837 UJTRLZADDMBHFV-BBTUJRGHSA-N 398.547 4.023 0 40 GIAB O=C(Nc1nnc(-c2ccccc2Cl)s1)[C@H]1CSc2ccccc2O1 84514911 BUFMWEUBOMHZDP-CYBMUJFWSA-N 389.889 4.350 0 40 GIAB CCc1nc(COc2ccc(C(=O)Nc3cc(Cl)c(Cl)cn3)cc2)no1 95962667 FZXWWZHWRIPUFL-UHFFFAOYSA-N 393.230 4.165 0 40 GIAB CCc1ccc(NC(=O)c2cc(-c3cnc(N(C)C)nc3)cn2CC2CC2)cc1 96037638 FSEPCEYYENDQSF-UHFFFAOYSA-N 389.503 4.236 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1cccc(Oc2ccccn2)c1 96122535 PFADGCPISSUEIX-UHFFFAOYSA-N 397.272 4.495 0 40 GIAB CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 101113086 KRJPCGDXFZRYNL-JNHRWOMLSA-N 383.275 4.353 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccccn3)N21 222670674 JKOOCAAOTJKZHR-CDHQVMDDSA-N 375.501 4.247 0 40 GIAB CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 224727671 URRLWMYCEZCMOY-UHFFFAOYSA-N 394.212 4.293 0 40 GIAB O=C(CSCc1ccc(Cl)c(Cl)c1)NC[C@H]1COc2ccccc2O1 225279045 ILXDTYSIXCCSFH-ZDUSSCGKSA-N 398.311 4.183 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCC)cc2)cc1Cl 225431768 RIJNKKOQOXRHAT-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB COC(=O)/C=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 226335707 IMAWOQNPYBBECM-VOTSOKGWSA-N 395.224 4.362 0 40 GIAB Cc1c(NC(=S)NC(=O)C2CCCCC2)cccc1-c1ccc(C(=O)O)o1 226351732 SLKHAUOODYOSRZ-UHFFFAOYSA-N 386.473 4.347 0 40 GIAB CCOC(=O)c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 226365134 HCOBEEWOGUQEEG-UHFFFAOYSA-N 383.213 4.353 0 40 GIAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1 226857789 RRSVDSNHWINHBS-UHFFFAOYSA-N 379.522 4.349 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccnc(OCC2CCOCC2)c1 253472015 HUXUKCBBCFWLIA-UHFFFAOYSA-N 380.366 4.158 0 40 GIAB CC(C)CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 257173795 XBVCHMXYCADYIR-WOJBJXKFSA-N 384.545 4.457 0 40 GIAB Cc1cccc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)c1 257234448 GTOJWTWCGXMNLH-UHFFFAOYSA-N 386.923 4.247 0 40 GIAB COc1cccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4ccccn4)C3)c2)c1 257236831 HDZMDAXBGYQNKY-IBGZPJMESA-N 387.483 4.480 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257247106 IXMYZLAHAKFULF-HNNXBMFYSA-N 385.464 4.189 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3F)o2)s1 257293401 QPIHSAVDKMOBCD-KRWDZBQOSA-N 385.464 4.455 0 40 GIAB Cc1ccccc1CNC(=O)c1ccccc1NC(=O)c1c(F)cccc1F 408614272 AKHPCFYHMXFGMW-UHFFFAOYSA-N 380.394 4.456 0 40 GIAB O=C(NC(=O)c1ccccc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 408718189 PDDMFHVLZPWIMN-UHFFFAOYSA-N 384.395 4.366 0 40 GIAB COc1cccc(NC2CCN(C(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)CC2)c1 577250045 JHOIHXROIHCZJL-QZTJIDSGSA-N 384.442 4.467 0 40 GIAB OCCN1CCC(c2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1 585263219 PYGKQBQIIYWLMJ-UHFFFAOYSA-N 380.517 4.120 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)c3ccc(Cl)c(Cl)c3)s2)cn1 1889273845 XNKMUUBHGQQLOG-UHFFFAOYSA-N 380.300 4.428 0 40 GIAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1 851841 FLUYFUBGKLUEJR-UHFFFAOYSA-N 388.442 4.412 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)C(F)(F)Br)sc2c1CCCC2 879596 OYHAFNHEZANPAO-UHFFFAOYSA-N 396.253 4.118 0 40 GIAB CC1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C(Cl)(Cl)Cl)C1 970883 JLAYIRGMPBZRGB-GFCCVEGCSA-N 389.131 4.420 0 40 GIAB O=C(COC(=O)c1cccc(Br)c1)Nc1cccc2ccccc12 1948923 FIHVWXADKFJPKH-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB CCCCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1 2249646 RVIWMTDNARFSMO-HKWRFOASSA-N 376.456 4.293 0 40 GIAB CCNc1nc(NCC)nc(SCCOc2ccc(Cl)cc2Cl)n1 2270209 NJJBVHSGZZNDMI-UHFFFAOYSA-N 388.324 4.213 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 2301872 LAJCZIGXZTWLHO-UHFFFAOYSA-N 376.481 4.139 0 40 GIAB aggregator CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CC)cc1 2326950 LEVQWWDPJABWFS-UHFFFAOYSA-N 384.480 4.397 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cc3ccccc3oc2=O)cc1 2408521 MFUIBVCHAGGFSY-UHFFFAOYSA-N 399.402 4.484 0 40 GIAB O=C(OCC(=O)N1CCCCC1)c1cc(-c2cccs2)nc2ccccc12 3222250 ULHFRGFRGAZHNZ-UHFFFAOYSA-N 380.469 4.133 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c1 3374551 OJXJROMECOEZRW-UHFFFAOYSA-N 395.528 4.333 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1C[C@@H]1CCCO1 4400836 ICPVHCQXJHIDQW-INIZCTEOSA-N 383.473 4.001 0 40 GIAB O=C(c1ccccc1)c1cn(Cc2ccccc2)c2cc3c(cc2c1=O)OCO3 4936803 DDDYPMURWJIZSP-UHFFFAOYSA-N 383.403 4.010 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1 5487949 ZIMVKNSDBANJTQ-LBPRGKRZSA-N 387.823 4.113 0 40 GIAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 5930615 RZCHIOOIJPLQKX-VQHVLOKHSA-N 391.298 4.364 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)OCc1cc(=O)oc2cc(O)ccc12 6605186 RKAJHWVDODZWGR-UHFFFAOYSA-N 386.403 4.452 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2O[C@@H](C)CC)C1=O 7078452 OIHOKDXHPGJETQ-MSUZTGCTSA-N 391.489 4.242 0 40 GIAB O=C(NCc1ccncc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 7365793 JJSNXJVBXSHXEH-UHFFFAOYSA-N 389.842 4.154 0 40 GIAB O=C(Cn1cnc2sc3c(c2c1=O)CCC3)c1ccc(Cl)cc1Cl 7383909 QYASJWNNEVOSMA-UHFFFAOYSA-N 379.268 4.136 0 40 GIAB Cc1ccc(COc2ccc(/C=C(\Sc3nnc(C)o3)C(=O)O)cc2)cc1 7603681 XXBFBPJWDJUVBO-WQRHYEAKSA-N 382.441 4.483 0 40 GIAB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 7781884 HSTTUDJYCOFKES-OAHLLOKOSA-N 381.428 4.337 0 40 GIAB O=C(Oc1cccc2cccnc12)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 7929089 QZTSAXFAZADCEF-GOSISDBHSA-N 382.419 4.347 0 40 GIAB COc1cc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c(OC)cc1Cl 8031949 QMJKZRXPAJIDFN-UHFFFAOYSA-N 399.878 4.341 0 40 GIAB Nn1cc(-c2ccccc2)nc1S[C@H](C(=O)N1CCCCC1)c1ccccc1 8157228 VYYVLDOMRBWCFL-FQEVSTJZSA-N 392.528 4.110 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)Nc1nc(-c2ccccn2)cs1 8194173 FLRNHVOWPZPHDG-UHFFFAOYSA-N 379.363 4.241 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1ccccc1OCc1cn2ccccc2n1 8274357 NBKDPHXTCNVDFV-UHFFFAOYSA-N 391.858 4.497 0 40 GIAB CCCCCC(=O)N1CC[C@@H](CC(=O)NCc2ccc(F)cc2)[C@@H](CC)C1 8300194 ZFRDHDXEZQNWCE-OALUTQOASA-N 376.516 4.287 0 40 GIAB biogenic,in-vitro O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@@H]2CCCC[C@@H]21 8520398 BHKXIFOHVIPEMC-KSSFIOAISA-N 396.516 4.491 0 40 GIAB O=C(Cc1cccs1)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 9037018 XFKKFULPTCCQEB-UHFFFAOYSA-N 382.510 4.189 0 40 GIAB O=C(Nc1cccc(-c2nnn[nH]2)c1)[C@@H](Sc1ccccc1)c1ccccc1 9447952 SZNOUNMCGQMICA-IBGZPJMESA-N 387.468 4.339 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2C)cc1 10112941 UKSUVLLKSWFBMF-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc2N1 12160800 RUUDAUZDDNZMRE-DYVFJYSZSA-N 398.473 4.477 0 40 GIAB Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(F)c(Cl)c3)cc12 12186412 NDWBVMPNWCGWBJ-UHFFFAOYSA-N 382.826 4.427 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3sc(-c4ccccn4)nc3C)o2)cs1 12619728 XNCXLLGYNBBWTI-UHFFFAOYSA-N 396.497 4.468 0 40 GIAB Cc1ccc(-c2noc([C@H](C)Nc3cccc(N4CCCC4=O)c3)n2)cc1F 12734301 WZWASSXNQLJKBR-AWEZNQCLSA-N 380.423 4.484 0 40 GIAB CCOc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1OCC(C)C 12854749 KTZYPMXFBXPSNC-UHFFFAOYSA-N 396.487 4.265 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1)N1CCC(CCc2ccc(O)cc2)CC1 12932450 IFWKXFTVLVNRKQ-UHFFFAOYSA-N 378.394 4.291 0 40 GIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1 12975838 PEJGXCAYNKSWGC-UHFFFAOYSA-N 385.485 4.189 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12976409 SNAMSJURKPNRSM-ZNKOEICNSA-N 380.532 4.449 0 40 GIAB CC(C)c1ccc(NC(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1 13606713 RLSGJRPQKAULAL-UHFFFAOYSA-N 391.475 4.214 0 40 GIAB CCCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccc(OC)cc1 13750718 ONNGTTFIQUUGGN-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)c1C 13849593 DJQDZLFCJYMUGW-MRXNPFEDSA-N 396.516 4.303 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)[nH]2)cc1 13945861 GIGLBLYBCRJANL-UHFFFAOYSA-N 379.485 4.242 0 40 GIAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@H](c2cccs2)C4)cc1 14607733 PKYRHZJPYVPSAI-CQSZACIVSA-N 390.468 4.083 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018994 UPGDGVBIGMFGRS-DZGCQCFKSA-N 384.505 4.015 0 40 GIAB CSc1ncc(C(=O)Nc2ccc(F)c(F)c2F)n1-c1ccc(F)cc1 15327022 FCLKRBMMVZOLDP-UHFFFAOYSA-N 381.354 4.403 0 40 GIAB O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccc(-c3ccccn3)cc2)C1 15674128 TWWCXDDCVKJYNH-IRLDBZIGSA-N 398.466 4.107 0 40 GIAB biogenic,in-vitro CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3C)ccc21 15867622 WWVRODBBZSEINE-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 17251166 ZWWQQNSGBVKJIZ-HNNXBMFYSA-N 383.473 4.350 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccccc1 18958498 AKUZCFHWIMTJSQ-UHFFFAOYSA-N 394.471 4.487 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@@H](Cc1ccsc1)c1nccs1 19119075 YXLBQZAOYCSTHU-FZMZJTMJSA-N 396.488 4.308 0 40 GIAB CC(C)[C@H](NC(=O)CCOc1cccc(F)c1)c1ccc2c(c1)OCCCO2 19445809 FMXHCLXUTWABNM-QFIPXVFZSA-N 387.451 4.269 0 40 GIAB Cc1nc(CN(C)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19696138 CAIITPZYKQTQFN-UHFFFAOYSA-N 378.520 4.029 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 19934397 OIOUIQHJYAJSCV-JOCHJYFZSA-N 394.515 4.335 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc21 22502941 OPFCANHFKAMIOJ-UHFFFAOYSA-N 383.448 4.037 0 40 GIAB O=C1O[C@H](C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)Cc2ccccc21 23112388 QOXUMKDWPUZUGB-NRFANRHFSA-N 391.398 4.125 0 40 GIAB COc1ccc(-n2c(=S)n(CN3C[C@@H](C)O[C@H](C)C3)c3ccccc32)cc1 23805619 AMZCUDRVXDREFM-HZPDHXFCSA-N 383.517 4.237 0 40 GIAB Cc1cc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)c2c(C)nn(C)c2n1 24473063 WCENRJPREYESQB-UHFFFAOYSA-N 388.393 4.197 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)NC1CCCCCC1 25066280 FHIXVKWVOQMUOG-CQSZACIVSA-N 377.916 4.106 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)COC(c2ccccc2)c2ccccc2)c1 25326339 AHFXVWIVORANJQ-UHFFFAOYSA-N 388.467 4.133 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 25613993 OFIMYMJXEWCOPN-MRXNPFEDSA-N 383.469 4.087 0 40 GIAB CN(CCC(=O)Nc1cc(Cl)ccc1Cl)C[C@H]1COc2ccccc2O1 26922363 TZBZWVDSFKYYRC-AWEZNQCLSA-N 395.286 4.094 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1cccc(F)c1F 28229178 YNFLSCRXZLZZJZ-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB COc1ccc([C@@H]2C[C@@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 31430372 CBYNWEMJTGYPFZ-MBSDFSHPSA-N 397.471 4.159 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1c2c(nc3c1cnn3C(C)C)CCC2 35686435 NFWQSCLQOVNAJX-UHFFFAOYSA-N 384.867 4.415 0 40 GIAB CC(C)N(C)Cc1ccccc1CNC(=O)c1ccc(F)cc1Br 36393047 HHSJNAKQIJUPHT-UHFFFAOYSA-N 393.300 4.358 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 38834616 DVNVCUCLXOXBLM-KRWDZBQOSA-N 380.488 4.348 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc(-c2ccccc2F)n[nH]1 39572157 BFXPODVGSGIXCC-QWHCGFSZSA-N 382.464 4.069 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCCO[C@H](C)c1ccccc1 40025757 VUFRYSZRCLLYAC-JPYJTQIMSA-N 392.499 4.235 0 40 GIAB CCOc1ccccc1OCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 40050894 OGDHFBQOGWISBS-UHFFFAOYSA-N 393.487 4.137 0 40 GIAB OC1=Nc2c(ncn2-c2cccc(Br)c2)[C@H](c2cccc(O)c2)C1 40266183 LJARNQSXOKDSLW-HNNXBMFYSA-N 384.233 4.464 0 40 GIAB O=C(Oc1ccc(I)cc1)c1cccc2cccnc12 48675162 IILGHPFYODRXHO-UHFFFAOYSA-N 375.165 4.059 0 40 GIAB CCOc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)cc1 49421764 MQYBYWZNCWYOEX-UHFFFAOYSA-N 395.463 4.486 0 40 GIAB C[C@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1cccs1 53974334 IEGQUWURTLXILQ-VIFPVBQESA-N 383.267 4.165 0 40 GIAB COc1ccc2c(c1)CCN(C(=O)c1ccc(OCc3nc(C)cs3)cc1)C2 56907650 DAQCHXCQONXQNF-UHFFFAOYSA-N 394.496 4.238 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2Cc2nc(-c3cccs3)oc2C)cc1 58023285 QPUYKVSBFRMESY-GOSISDBHSA-N 397.500 4.323 0 40 GIAB CCC(CC)(NCN1C(=O)CN(c2ccccc2)C1=O)c1ccc(Cl)cc1 58305356 ZTPFXPKBDVJJIP-UHFFFAOYSA-N 385.895 4.371 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(Cc2ccc(C)s2)C(C)C)c1 60042101 UOWIQKBHSXGBSN-MRXNPFEDSA-N 390.549 4.162 0 40 GIAB CN(C(=O)Nc1cccc(NC(=O)c2cccs2)c1)C1CCC(CO)CC1 83855515 WYFWCMRKRWTRIO-UHFFFAOYSA-N 387.505 4.015 0 40 GIAB Cc1nc2ccccc2n1C[C@@H]1CCCN1C(=O)CCc1cc(F)ccc1F 89729945 NZWUBWILBODPGW-SFHVURJKSA-N 383.442 4.247 0 40 GIAB Cc1ccc(CNC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 95466964 GHPUKOAIRFIMHZ-UHFFFAOYSA-N 395.484 4.118 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)c2ccccc12 95476076 WTDOVCBZJKDUAG-GOSISDBHSA-N 383.473 4.343 0 40 GIAB Cc1ccccc1NC1CCN(c2ccc(C(=O)N3CCC[C@@H](C)C3)cn2)CC1 95959048 MTCFSFOEZGRYCI-GOSISDBHSA-N 392.547 4.343 0 40 GIAB Cn1nc(Br)c2c(N[C@H](c3cccs3)C(C)(C)C)ncnc21 95964648 OFCRZKZEVLNJJI-LLVKDONJSA-N 380.315 4.387 0 40 GIAB Cc1ccc(-c2ccc(C(=O)N3CCC(S(=O)(=O)CC(C)C)CC3)cc2)cc1 96374405 ATYCONVJVHLUNK-UHFFFAOYSA-N 399.556 4.337 0 40 GIAB O=C(Cc1cccc(Cl)c1)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1 98212628 WAIQQFMPZOTGIO-UHFFFAOYSA-N 394.906 4.058 0 40 GIAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCO 104123696 LURDLSYBSSBOFM-UGUYLWEFSA-N 391.512 4.078 0 40 GIAB CCC[C@@H](C)Nc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)O 217613334 IXRVZHLXQYEOJE-HUUCEWRRSA-N 390.505 4.025 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 218836523 LBKCSBBVWFNPBP-UHFFFAOYSA-N 376.250 4.286 0 40 GIAB CN(CCNC(=O)CSCc1ccc(Cl)cc1Cl)c1ccccc1 222725247 OZEFXVCYAMDBSW-UHFFFAOYSA-N 383.344 4.479 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)n1-c1cccnc1 222957719 XCLRTNOWMQMTID-LEWJYISDSA-N 391.544 4.348 0 40 GIAB C[C@H]1Cc2cccc3c(=O)c(C(=O)N4CCC(Cc5ccccc5)CC4)cn1c23 223096233 RWXVYRMQPJVTLW-KRWDZBQOSA-N 386.495 4.214 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1NC(C)=O 223318787 BPHNPQXLBTURBB-CQSZACIVSA-N 392.546 4.023 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c1 224129487 YISFQUBEAVLMLO-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224209930 FICRJQZIWXQEJR-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224224587 PWAUPYIJWOULRV-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1N1CCCCS1(=O)=O 224396120 RNMKQEWRFGMLSU-UHFFFAOYSA-N 394.496 4.331 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224668206 BJADDTSXISEJNP-SFHVURJKSA-N 384.545 4.031 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224741766 VLZPCTWOTSMMCN-QFIPXVFZSA-N 398.522 4.338 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225049288 NQVHHSYLCLGEEL-UXHICEINSA-N 396.531 4.014 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225151282 LBDRAPNWJLYZCJ-SFHVURJKSA-N 396.506 4.234 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225281041 TTWPELIJLANVPP-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2C)c1 225361969 QRFLKIDBYFEHMK-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB CC(C)(Br)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225594888 JOMVOUJCZCXDNK-UHFFFAOYSA-N 383.330 4.053 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c(F)c1 225833129 ATVGHQNFXMDXNO-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB Cc1ccccc1COc1ccc(/C=C/C(=O)O)cc1I 226333030 JWMYYLAYYOYOGW-VQHVLOKHSA-N 394.208 4.276 0 40 GIAB C[C@@H]1CN(Cc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C(F)(F)F)cc2)C[C@@H](C)O1 245224768 DFCAJLHVSVTMMP-OHDICMOHSA-N 398.469 4.147 0 40 GIAB O=C(c1ccc(O)nc1)N1CCCC[C@@H]1c1ccc(Cc2ccc(F)cc2)nc1 257252079 JTLHGSIJJAQOTQ-OAQYLSRUSA-N 391.446 4.280 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cc(O)ccc4OC(C)(C)[C@H]3C[C@H]21 257274354 NKQQJCJAGHALJU-CIRFHOKZSA-N 375.465 4.019 0 40 GIAB Cc1cc(Nc2cnccn2)cc(C2CCN(Cc3ccc(F)cc3)CC2)n1 257279059 OEVJJIKPSYBGRR-UHFFFAOYSA-N 377.467 4.442 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=S)o2)c1 409161050 SVRXXFQDSFXZEI-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB Oc1nc(=NC[C@@H]2CC3c4ccccc4C2c2ccccc23)[nH]c2ccccc12 521062062 ZPOQJJWXYZIROF-KIHDROPUSA-N 379.463 4.467 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 524730910 BRVCFIHUCOPTOF-ISXFXILCSA-N 389.543 4.063 0 40 GIAB biogenic CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@H]2COc3cc(F)cc(F)c32)n1 680153964 HNZKXHFIQMUGOK-HNNXBMFYSA-N 399.397 4.176 0 40 GIAB O=C1C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCOc2ccc(F)cc2N1 1534646642 NSNXSKXLPAOMMJ-GJZGRUSLSA-N 396.453 4.453 0 40 GIAB Cc1cc(CNC(=O)N2CCNC(=O)[C@H]2c2ccccc2)ccc1-c1ccccc1 1564606819 BTQYGKRNQDNKAK-HSZRJFAPSA-N 399.494 4.045 0 40 GIAB C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3ccc(OCC)cc3)CC2)cc1 1636541099 VFDWLVPXUHDVPZ-UHFFFAOYSA-N 376.456 4.139 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NC[C@H](c3ccco3)N3CCCC3)ccc2c1 8346288 FOQIAOHOCZGUOO-HTAPYJJXSA-N 392.499 4.498 0 40 GIAB c1cc(COc2ccc3c(c2)OCO3)ccc1COc1ccc2c(c1)OCO2 2649663 HYNVOEKZYLOBLB-UHFFFAOYSA-N 378.380 4.302 0 40 GIAB CSc1ncccc1C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1 46528836 DTFBVDXSAZCQSB-UHFFFAOYSA-N 394.452 4.364 0 40 GIAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)OCc3ccccc3)n21 882961 GYXOKHMQAZMCLB-UHFFFAOYSA-N 379.485 4.072 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccncc3)cc2c1 1359600 OBRWZZUVHIPWBN-UHFFFAOYSA-N 397.478 4.383 0 40 GIAB COC(=O)c1sc2cc(NC(=S)N[C@H](C)[C@@H]3CCCO3)ccc2c1Cl 17081631 ZRBLJKVNYNTZSF-SKDRFNHKSA-N 398.937 4.195 0 40 GIAB CCOc1ccccc1[C@H]1C2=C(O)CCCC2=Nc2nc(C(F)(F)F)nn21 102589073 NBCXJOYJEYVIQM-HNNXBMFYSA-N 378.354 4.367 0 40 GIAB CC1(C2CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)CC2)OCCO1 79073732 DKPDOKYSJCOVEK-CABCVRRESA-N 384.303 4.099 0 40 GIAB C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 4288711 FTHOIHLYXZIPNK-IBGZPJMESA-N 377.271 4.437 0 40 GIAB Cc1cccc(N[C@H]2SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1 4739677 XSFONYDUCRAPSY-HNNXBMFYSA-N 391.290 4.391 0 40 GIAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccccc1C 6960938 WVQCNHHFACFMSR-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 7388268 KJCYNSLVELHSSN-UHFFFAOYSA-N 393.531 4.196 0 40 GIAB O=C(CSCc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 7523689 RVHDVGLSOURTIY-UHFFFAOYSA-N 380.469 4.082 0 40 GIAB COc1ccc(NC(=O)c2cc(O)c(OCc3ccccc3)cn2)cc1Cl 12168527 WYNAGSQWZNDOBB-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(C)cc4s3)CC2=O)cc1 8262260 XEMAYCUMSMOKOI-HNNXBMFYSA-N 379.485 4.159 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)cc1 990063 CKFNLEMJDBRLDN-RUZDIDTESA-N 385.463 4.311 0 40 GIAB COc1ccccc1CNc1ncnc2c1cnn2-c1cc(Cl)ccc1C 17121552 YCNFAWIPPOERPW-UHFFFAOYSA-N 379.851 4.398 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(-c2nnc3n2CCCCCC3)cc1 25043465 SRNJWUACOYFAEA-UHFFFAOYSA-N 376.460 4.323 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(C)(C)C)cc1 59932264 OCDDTOSPVGGQIZ-INIZCTEOSA-N 379.504 4.184 0 40 GIAB Cc1cc(S[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1 1470168 PBZGELPWAJAECO-CYBMUJFWSA-N 394.686 4.143 0 40 GIAB Cc1nc(C)n([C@@H](C)Cc2cc(O)n3nc(-c4cccc(Cl)c4)c(C)c3n2)n1 100776247 KIVGLNFVQARRRJ-NSHDSACASA-N 396.882 4.076 0 40 GIAB O=C(CN1CCN(c2ccc(F)cc2)CC1)N(Cc1ccco1)C1=CCCCC1 57286331 DFAMDSMEDOXAHG-UHFFFAOYSA-N 397.494 4.027 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 3324994 PYRJYSJIONIPTR-NSHDSACASA-N 381.259 4.208 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 22512380 XVHDZRXZEWQSCI-GOSISDBHSA-N 393.314 4.500 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2sc3c(c2c1=O)CCCC3 2144664 SWUJHNXLCQHKCP-UHFFFAOYSA-N 377.469 4.050 0 40 GIAB biogenic O=C(Nc1ccccc1O)c1cc(Br)c(Br)s1 12755378 CMAIYKAPHVZJCD-UHFFFAOYSA-N 377.057 4.231 0 40 GIAB COc1ccc(CNC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)cc1OC 48362570 UGEBNKWSCSEQOP-AWEZNQCLSA-N 379.460 4.014 0 40 GIAB Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 48361601 IMJSKBQAYNBWHL-IBGZPJMESA-N 395.547 4.276 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3ccncc3)n2)c(C)n1C[C@H]1CCCO1 10957625 KXNXKSBYOUUUBT-MRXNPFEDSA-N 382.489 4.055 0 40 GIAB CCC(C)(C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 12864930 HXVRLBIJGDLZGH-LLVKDONJSA-N 379.551 4.320 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1 12820869 AQABXDJPRGQDSI-QGZVFWFLSA-N 386.923 4.197 0 40 GIAB COc1ccc(NC(=O)CSCc2nc(-c3ccccc3)no2)cc1Cl 12987324 STNCBKYBFSGULX-UHFFFAOYSA-N 389.864 4.271 0 40 GIAB COc1ccccc1CN(C)C(=O)c1sc(NC(=O)c2ccco2)cc1C 12937309 VPRHBOUDSQXTOT-UHFFFAOYSA-N 384.457 4.183 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(C(=O)c2cccc3ccccc23)CC1 13006289 LIXWELSNNDLXBM-UHFFFAOYSA-N 378.859 4.091 0 40 GIAB C[C@H](OC(=O)c1cc(C2CC2)nc2ccccc12)C(=O)Nc1ccc(Cl)cn1 8540763 VLUVCRKSLLXDOK-LBPRGKRZSA-N 395.846 4.345 0 40 GIAB COc1ccc2cc(C(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)[nH]c2c1 69773256 TUEWXDHKYVCELY-UHFFFAOYSA-N 397.906 4.224 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2ccccc2)CCCC1)c1ccc(F)cc1F 5015302 WZYGAHRVCKEHMQ-HNNXBMFYSA-N 387.426 4.197 0 40 GIAB COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2)c1 13759483 RAGKMOPMUMWFPR-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C(=O)c1ccc2c(c1)CCC2 65521039 BZKYTZWUKJHDLQ-FQEVSTJZSA-N 379.456 4.464 0 40 GIAB Cn1c(NC(=O)c2cc(Br)ccc2OC(F)F)nc2ccccc21 6402136 LWESISVXZKUAGK-UHFFFAOYSA-N 396.191 4.190 0 40 GIAB C[C@H](NC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C12CC3CC(CC(C3)C1)C2 5443898 VFYPIQJODIPSRI-PGBBXINNSA-N 395.952 4.078 0 40 GIAB O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl 5560499 ZMQJCXVNGHUXCI-UHFFFAOYSA-N 397.302 4.477 0 40 GIAB Cc1noc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1Cl 6738149 ZMUZHHCESAFFKE-UHFFFAOYSA-N 379.247 4.404 0 40 GIAB CC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1 5791193 SBJFJHYJKLANMY-YMTOWFKASA-N 396.310 4.097 0 40 GIAB CC(=O)N[C@@H](SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl 4843913 AYFLNMQFEINANE-NSHDSACASA-N 393.833 4.451 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)CC(C)C)c2ncnn21 4816905 CTMBZWXJWFAMPX-UXHICEINSA-N 390.487 4.400 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2ccc3c(c2)OCCO3)cc1 6916415 QJIWOAGSRUANBX-UHFFFAOYSA-N 385.485 4.417 0 40 GIAB O=c1c2sccc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Cl)cc1 67258345 JGFMKFVGUPEMJJ-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB Cc1cc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)no1 7371987 IGVIJXQSPMWWSL-UHFFFAOYSA-N 392.440 4.252 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)c1 7988684 XZNXUUGZIINCIK-VAWYXSNFSA-N 392.480 4.049 0 40 GIAB COc1cccc(CN(C)C(=O)CCC(=O)c2ccc3c(c2)CCCC3)c1OC 8037758 VUWFFXMVQYVJFX-UHFFFAOYSA-N 395.499 4.204 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 8393071 ZUAKUKXYHQTMOW-LLVKDONJSA-N 376.869 4.331 0 40 GIAB COc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCN2C3=O)cc1Cl 97151886 NOZRGYCQCWPQLO-LJQANCHMSA-N 399.878 4.003 0 40 GIAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)c4ccco4)ccc3n2C)n1 9421476 ZBHVHWMXVGPAHS-UHFFFAOYSA-N 393.472 4.118 0 40 GIAB COc1ccccc1Cc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1 9426484 CHIKVTXHZBPYGE-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C)c(Cl)c2)c(C)n1-c1cccnc1 84081438 WLEZRIUCJYGHIE-UHFFFAOYSA-N 396.878 4.097 0 40 GIAB COCc1nc(C(=O)Nc2nc(-c3c(F)cc(F)cc3F)c(C)s2)cs1 95947721 RYSMQMZVMWIFNF-UHFFFAOYSA-N 399.419 4.391 0 40 GIAB O=C(c1ccc(C(=O)N2CC[C@H](Oc3ccccc3Cl)C2)cc1)c1cc[nH]c1 89814436 AWTONGKIVMUXJH-SFHVURJKSA-N 394.858 4.193 0 40 GIAB Cc1ccc2nc(COc3ccccc3NC(=O)C3CCCCC3)cc(=O)n2c1 33068117 QCRKQYZHITZCOU-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 38544870 TVQDBRRFOFGWDS-NZXYYOKSSA-N 376.537 4.281 0 40 GIAB CN(C)C(=O)COc1ccc(-c2noc([C@@H]3CC[C@H]3c3ccc(F)cc3)n2)cc1 528121289 KQBXQKHVMMUXPM-RBUKOAKNSA-N 395.434 4.004 0 40 GIAB Cc1nc(-c2cccc(Oc3ccccc3S(=O)(=O)C(F)(F)F)c2)no1 72073040 QRWNDKRTCOTHQU-UHFFFAOYSA-N 384.335 4.131 0 40 GIAB COc1ccc(NS(=O)(=O)c2cccc(COc3ccccc3)c2)c(C)c1 72265355 YYIATPYGPWDTKX-UHFFFAOYSA-N 383.469 4.383 0 40 GIAB CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026120 OTNMBIIYGSBMDU-UHFFFAOYSA-N 381.501 4.362 0 40 GIAB COc1ccccc1OCc1nnc(SCc2ccc(Cl)cc2)n1C 33729675 MKBIRSINPSJNSJ-UHFFFAOYSA-N 375.881 4.348 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC(C)C)ccc2Cl)c1C 33660182 SQGCFMXQFNBWHI-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCSCc1ccccc1 219000887 GTSZOYMURSLCAR-UHFFFAOYSA-N 387.530 4.470 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2Cl)cc1OC 45442545 NIYBMJNEIKABDR-LLVKDONJSA-N 384.259 4.267 0 40 GIAB Cc1cc(OCC(=O)Nc2c(C)cc3nc(NN)sc3c2C)ccc1Cl 45890271 JXHFGQWWOOMRGQ-UHFFFAOYSA-N 390.896 4.178 0 40 GIAB CC(C)Oc1ccc(NC(=O)C2(C3(C(=O)N(C)C)CC3)CC2)c2ccccc12 225925703 BUMYORXXTNQPRR-UHFFFAOYSA-N 380.488 4.214 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4ccccc4o3)c2)C1 45887388 NCNOQIZUZHPUBH-LBPRGKRZSA-N 384.819 4.064 0 40 GIAB Cc1cccc(CN2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1 223874755 GHEFOHPAGDXDED-UHFFFAOYSA-N 392.528 4.364 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)CC1 40113127 OQNVTJCTKAOARR-KRWDZBQOSA-N 398.934 4.248 0 40 GIAB COc1cc(CNC(=O)CCc2cccc3ccccc23)cc(OC)c1OC 222674390 BOQAOQPXKROYNY-UHFFFAOYSA-N 379.456 4.115 0 40 GIAB CNc1nc(-c2ccc(OC)c(NC(=O)c3cc(OC)cc(OC)c3)c2)cs1 226093209 FSTUPAONAGAAOZ-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB COCCn1c(C)c(C)c([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1C 222637980 SVNXKYFPMAQUBX-MRFFXTKBSA-N 384.549 4.044 0 40 GIAB COc1cccc2cc(C(=O)N3CCC(Oc4nc5ccccc5o4)CC3)oc12 225680238 AMDPXBHHBKZGID-UHFFFAOYSA-N 392.411 4.266 0 40 GIAB COc1cccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)c1 49001847 UKKRTLJYMKMRKM-UHFFFAOYSA-N 381.436 4.096 0 40 GIAB CCOc1ccc(CNC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)cc1 225431161 HYNYZEFKAJRALB-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C 44875425 MNDSUDDRFWJVQP-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(C(=O)Cc2ccccc2)CC1 244373003 XZYKXPVKACGXSQ-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC5(OCCO5)[C@@]4(C)CC[C@H]32)C1 253617375 WVWLZTRPYHOEKB-DVFOPUQSSA-N 376.537 4.092 0 40 GIAB Cn1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc21 253405425 IGUKVIWLZAHKCK-ZPFZUWPUSA-N 389.543 4.214 0 40 GIAB C[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCc2ccccc2C1 253402951 PDANKNOOEWCRBR-ZDUSSCGKSA-N 382.847 4.247 0 40 GIAB biogenic,in-vitro CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1)C1CC1 260814466 ISRBTBSKIKDXRL-FDDCHVKYSA-N 388.552 4.331 0 40 GIAB CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2C)c1 1192804724 CKDHKRHRWPWWKS-UHFFFAOYSA-N 384.295 4.129 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cccc(F)c1)C[C@@H](c1ccccc1F)CC2=O 618257523 YYFSNZPFCUPEHU-GFCCVEGCSA-N 390.393 4.194 0 40 GIAB CC(C)(C)OC(=O)N1CCN(c2ccc3cc(Br)ccc3n2)CC1 1116118547 MBTVBPLEUBMPCO-UHFFFAOYSA-N 392.297 4.054 0 40 GIAB CCc1ccc(C(=O)N2CC[C@@H](OCC3CC3)[C@H](Cc3ccccc3)C2)cn1 585113531 ZNBIQGFTNTZDNB-FYYLOGMGSA-N 378.516 4.144 0 40 GIAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NCc1ccccc1 5176048 YLESAIGDFJNFLB-UHFFFAOYSA-N 391.518 4.211 0 40 GIAB C[C@@H](Nc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2)c1ccccn1 12088786 FDCXYOPMSZJKBT-OAHLLOKOSA-N 377.492 4.070 0 40 GIAB Cc1sc2nc([C@H]3CCCN(C(=O)c4ccccc4F)C3)nc(O)c2c1C 12144832 DAZOTZLKHSRFBK-ZDUSSCGKSA-N 385.464 4.173 0 40 GIAB Cc1cccc(COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12784441 CLTVOMIROXAARA-PJVWNMJMSA-N 381.516 4.246 0 40 GIAB O=C(CCSCCOc1ccc(Br)cc1)NC1CCCCC1 13021298 NNGZUTFJYCPPRN-UHFFFAOYSA-N 386.355 4.400 0 40 GIAB Cc1ccc([C@@]2(C)NC(=O)N(Cc3csc(-c4ccc(F)cc4)n3)C2=O)cc1 14845266 OWQUFBCNXWICFW-OAQYLSRUSA-N 395.459 4.225 0 40 GIAB COc1ccc2c(c1)C=C(C(=O)Nc1ccc(C(=O)OC(C)C)cc1)C=CO2 15838803 VMRSXWBAFQZQSI-UHFFFAOYSA-N 379.412 4.189 0 40 GIAB Cc1c(C(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)oc2ccccc12 19566095 CHKGENLZGBAMAB-UHFFFAOYSA-N 376.412 4.126 0 40 GIAB COc1cc(/C=C2/SC(=S)N=C2O)ccc1OC(=O)c1cccs1 3570215 PGZFXCNTFHSFCZ-MDWZMJQESA-N 377.468 4.305 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 5602144 CREATWPNHZGQHS-JKSUJKDBSA-N 385.847 4.401 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(Br)o1)c1ccc2c(c1)OCCCO2 14636144 ZOORIFHHUFAMNE-QGZVFWFLSA-N 394.265 4.331 0 40 GIAB Cc1nc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cs1 39974797 VBRXOXGSPRBXMO-UHFFFAOYSA-N 399.589 4.370 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1 11694405 QVDQAZXEDWTDMD-UHFFFAOYSA-N 381.407 4.255 0 40 GIAB CN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C(=O)NC1CCCCC1 12249865 DSBYTESFRVCPOV-GOSISDBHSA-N 379.504 4.130 0 40 GIAB CCn1nc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)cc1C 13703454 SURJERUUTLEWFW-UHFFFAOYSA-N 395.463 4.202 0 40 GIAB O=C1C[C@H](c2ccc(C(=O)O)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15107437 IGKFMXSOHHPWOA-CQSZACIVSA-N 393.420 4.286 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cncc(-c2cccs2)c1 225664777 VTULGCCSCDSXJK-UHFFFAOYSA-N 392.459 4.280 0 40 GIAB O=C(NCCn1cc(-c2ccoc2)cn1)C1c2ccccc2Oc2ccccc21 575616066 VKHLFDPIJDTJBR-UHFFFAOYSA-N 385.423 4.197 0 40 GIAB COC(=O)c1cccc(C(=O)NC2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)c1 40133597 RFYJXCAGXBOUFK-RYUDHWBXSA-N 397.315 4.113 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)n1 40129030 LHNHWZHOVIJMNA-UHFFFAOYSA-N 389.436 4.397 0 40 GIAB OC1=Nc2c(ncn2-c2cccnc2)[C@@H](c2cc(Br)ccc2F)C1 40267869 TYNJGWGVRQGUAH-CYBMUJFWSA-N 387.212 4.293 0 40 GIAB Fc1ccccc1NC(=S)N1CCCC2=C[C@@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 100211752 AMMVHVUHCPVNCO-DEPWHIHDSA-N 385.552 4.418 0 40 GIAB biogenic C[C@H]1CC[C@@H](C)N(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)C1 918192 XSNOFYJMPPDSQK-NWDGAFQWSA-N 392.381 4.269 0 40 GIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2oc3ccccc3c2C)c1 32894195 FSZBJRHWJLXTKQ-UHFFFAOYSA-N 378.428 4.380 0 40 GIAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102695210 HQCAZEOSSBVLQO-XPWALMASSA-N 398.462 4.300 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)c1 3364797 OFYFUMCTHIPONW-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)c2sc(Cc3ccccc3)nc2C)c1 32914476 IJEMOTPZGPIUAQ-AWEZNQCLSA-N 393.512 4.492 0 40 GIAB COc1cc(C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)ccc1O 4692031 XMVXWHXQTGZPMH-UHFFFAOYSA-N 382.412 4.009 0 40 GIAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)NCC(F)(F)F)[C@@H]1C 72273985 KNDRNQFIUVVBLP-UMVBOHGHSA-N 386.414 4.314 0 40 GIAB Cc1ccc(OCCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 7781309 ALXFXFLSXQJNNS-QHCPKHFHSA-N 383.488 4.439 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(-c4ccccc4)cc3)CC2=O)cc1 7928980 KPDRVEAKEBVBRG-IBGZPJMESA-N 387.435 4.321 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1F 10314837 AYUPDKMZDPOLCC-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1cc([C@@H]2SC(C)=Nc3c2c(O)nn3C2CCCC2)cc(OC)c1O 71288934 VKCARLVNTDLATB-KRWDZBQOSA-N 389.477 4.313 0 40 GIAB CC(C)(C)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(C(C)(C)C)c1 3195109 CFYWUCYTEHMAOY-UHFFFAOYSA-N 388.533 4.181 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cncn2-c2ccccc2)c1)c1cccs1 24028804 CRLJGMXHTPNXDD-UHFFFAOYSA-N 388.452 4.438 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C 24778748 CPHVVNLBUNWVRX-UHFFFAOYSA-N 398.381 4.130 0 40 GIAB Cc1cccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1 1467912 CAPRPXUTYSTMFN-UHFFFAOYSA-N 387.512 4.388 0 40 GIAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)o2)c1 26492026 RANGQWLTVXOQTE-LJQANCHMSA-N 397.500 4.187 0 40 GIAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)c(F)c1 57486598 WNJWRKIEBVWVSJ-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB COC[C@H](C)NC(=O)C1(Cc2ccccc2-c2ccc(C)cc2C)CCOCC1 60016486 JPMLGQVOOLMXAW-FQEVSTJZSA-N 395.543 4.461 0 40 GIAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccccc3C)n2)cc1 10102119 YNJSMQFIQKODKL-UHFFFAOYSA-N 379.460 4.196 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@@H]1CCC[C@H](C(F)(F)F)C1 27848497 IRXJJVKTZPQLNO-GXTWGEPZSA-N 385.361 4.046 0 40 GIAB c1ccc2c(-c3nn4c(Cn5cnc6ccccc65)nnc4s3)cccc2c1 2434345 FGINLFIQGRNBIC-UHFFFAOYSA-N 382.452 4.404 0 40 GIAB COC(=O)CSc1nc(SC(C)C)nc2sc3c(c12)CC(C)(C)OC3 2424298 XXPYUXPVNLCRCT-UHFFFAOYSA-N 398.575 4.308 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1 11327480 XWBJYFQKMVPCIM-UHFFFAOYSA-N 385.370 4.150 0 40 GIAB COC(=O)c1ccc(C)c(OCC(=O)N[C@H](C)c2ccc3ccccc3c2)c1 12983012 VCTMHRPSQQOVAU-MRXNPFEDSA-N 377.440 4.191 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1 12915198 JQHIUQGUKCKDQN-MRXNPFEDSA-N 393.512 4.106 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1cccs1 8325004 ZMGPJJRMEJBWJR-OAQYLSRUSA-N 397.521 4.298 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 8393825 ZAAURGJEYAZFKE-HNNXBMFYSA-N 382.529 4.493 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c4c(c3c1)CCCC4)CC2 17064789 QVVRBRYNSCFPRM-UHFFFAOYSA-N 390.483 4.262 0 40 GIAB biogenic CCOc1ccccc1OCc1nn2c(-c3cccc(Cl)c3)nnc2s1 4383991 OYWBWCQPNMOBAO-UHFFFAOYSA-N 386.864 4.484 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1 69656711 HCUWKKQWGVIRSB-BTYIYWSLSA-N 394.858 4.497 0 40 GIAB Cc1ccc(C)c(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c1 67258195 IVVWFCCZHWSAGC-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1 7050218 RTMXHPPOTPKCPR-MRXNPFEDSA-N 383.517 4.209 0 40 GIAB Nc1c(C(=O)NCc2ccccc2Cl)sc2nc3c(cc12)N1CCC3CC1 8763216 HLQBWIQWACVUSR-UHFFFAOYSA-N 398.919 4.159 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1 15619609 FWGPQRLGGMWSTM-OAHLLOKOSA-N 385.895 4.461 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408668960 GMNYCIWMTTXAMT-ZCLUNYJNSA-N 388.467 4.037 0 40 GIAB COc1ccc(CNc2nnc(Sc3ncnc4sccc34)s2)cc1 9550172 LDXXNGBXNRNLSU-UHFFFAOYSA-N 387.515 4.315 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CNC[C@@H](c1ccccc1)N(C)C 71839121 QZXGNYVLWIERFO-NRFANRHFSA-N 382.939 4.286 0 40 GIAB CC(C)(C)CN(C(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1)c1ccc(F)cc1 89643034 ZLVRDNKSEFMNOP-MRXNPFEDSA-N 376.516 4.490 0 40 GIAB COc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)nn2)cc1Br 408527539 GACBRTMWBZBUMW-UHFFFAOYSA-N 399.244 4.442 0 40 GIAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)C(C)C 408621212 LUGQTTSYEQMYJZ-UHFFFAOYSA-N 380.469 4.237 0 40 GIAB COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 3190447 AIRPQIWHBMIGBH-FGEXJBCWSA-N 395.458 4.266 0 40 GIAB biogenic CC[C@H](Oc1ccccc1OC)C(=O)NCCCc1cccc(OC(C)C)c1 219561023 CMSJFZDNQYZXNZ-FQEVSTJZSA-N 385.504 4.389 0 40 GIAB CCOc1ccccc1CNC(=O)COc1ccc(Br)cc1Cl 30863283 LVJQXSFRVQBKFY-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc12 32810293 WWUILHGHTDTKSL-UHFFFAOYSA-N 395.411 4.138 0 40 GIAB CC[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc(C)cc1 216256830 SFPSWFVFQXSXLM-QGZVFWFLSA-N 382.323 4.328 0 40 GIAB CCc1ccc(CNC(=O)c2cn[nH]c2-c2cccc(Br)c2)cc1 72329042 PGPXAUHCJQPBNJ-UHFFFAOYSA-N 384.277 4.332 0 40 GIAB CCCCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)cc3)[nH]n2)cc1 72331548 KWGDTKGSLBKXOH-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB NCc1cn([C@H]2CCCN(Cc3c(Cl)cccc3Oc3ccccc3)C2)nn1 560980782 FEAJIQZQNPVYDI-KRWDZBQOSA-N 397.910 4.020 0 40 GIAB CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2OC)[nH]n1 71113066 HIQXWWVHBLYVMI-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCC1(c2ccccc2)CCOCC1 223280227 KQTQYSAZCGOCQP-LJQANCHMSA-N 393.527 4.197 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224846970 CSMBCXKGUGUPQO-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1OC 45386566 STWCLPZINBINEC-GFCCVEGCSA-N 385.851 4.238 0 40 GIAB Cc1noc([C@@H]2CCCN2Cc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)n1 574559513 XYUQTLVHGOOPMZ-HNNXBMFYSA-N 377.370 4.124 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223142510 YEUJXEVOERKIHH-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB CC[C@H](NS(=O)(=O)c1c(C)cc(OC)cc1C)c1ccc(OC)c(C)c1 223902553 GTCJEYXTALOZPC-SFHVURJKSA-N 377.506 4.059 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2cccc(Cl)c2)c1 225300112 PZABWXODDCAUTG-UHFFFAOYSA-N 394.949 4.346 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1C1CCCC1 225006270 JXBHSEQEDBMVTN-NHCUHLMSSA-N 389.528 4.182 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@H]1CNCc1ccccc1Br 89212750 SOGCAFQIADRZAQ-HNNXBMFYSA-N 383.330 4.328 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2COC(=O)N2c2ccccc2C1 225481743 RKKJBOFOVXRLQR-INIZCTEOSA-N 390.361 4.077 0 40 GIAB biogenic,in-vitro COc1cccc(-c2cnc(CCC(=O)N[C@@H](C)CCc3ccccc3)o2)c1 224850955 SFLYZBXBVAVAFP-KRWDZBQOSA-N 378.472 4.420 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 223003298 NXRKODGVTSUYPM-HXUWFJFHSA-N 393.487 4.478 0 40 GIAB COc1ccc(-c2cc(C(=O)O)nc3c4ccc(Br)cc4nn23)cc1 95479511 QTXKPKYLKSVGNT-UHFFFAOYSA-N 398.216 4.019 0 40 GIAB CCc1cccc(NC(=O)N2CCc3c(CN4CCCC4)nn(C(C)C)c3C2)c1 96084240 XOYLUKNKSGNXBC-UHFFFAOYSA-N 395.551 4.212 0 40 GIAB C[C@H](NCc1cccc(C(=O)N(C)C)c1)c1ccc(Oc2cccnc2)cc1 583209571 QZRZNCINALSWDI-KRWDZBQOSA-N 375.472 4.427 0 40 GIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(Cc4ccc(C(=O)O)cc4)[C@@H]3C[C@H]21 257290744 QEDKHBLWNYTBFC-CZAYHTPWSA-N 393.483 4.277 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@H](Cc3cnccn3)C2)cc1 257249432 JIHONCYJASVYRC-LJQANCHMSA-N 387.483 4.297 0 40 GIAB CN(C(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1)C1CC(C)(C)C1 622696228 AUXOPDKBSABAQJ-QGZVFWFLSA-N 385.335 4.014 0 40 GIAB COc1ccc(Nc2cc(C)nc(Nc3ccc(OC)cc3OC)n2)c(OC)c1 5337015 SPWBNIMQXGYKHZ-UHFFFAOYSA-N 396.447 4.307 0 40 GIAB CCOP(=O)(OCC)[C@@H]1CCCN2CCc3cc(OC)c(OC)cc3[C@H]12 5395554 UEELLPKZJAUWGO-RTBURBONSA-N 383.425 4.032 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 13401270 TVQDBRRFOFGWDS-YFRWDYPASA-N 376.537 4.281 0 40 GIAB Cc1nn(C)c2sc(C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)cc12 14349880 ZRJDHAPWXLCRRX-UHFFFAOYSA-N 376.485 4.354 0 40 GIAB COCCN1C(=O)c2c(c(C)nn2-c2ccccc2)[C@H]1c1ccc(Cl)cc1 15106031 ISYSEULXYUGALK-LJQANCHMSA-N 381.863 4.026 0 40 GIAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccccc3)c3ccccc23)cc1 16777524 QIZFAUAWCLGDLT-UHFFFAOYSA-N 385.423 4.173 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)C1 19214354 IGHCJAUUJDLUCZ-FBBABVLZSA-N 381.520 4.188 0 40 GIAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@H]4C[C@@H]4C)C3)noc2n1 19521939 WEHINQOISBBJEH-LOWVWBTDSA-N 381.398 4.166 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1nc(-c2cccs2)cs1 6968513 LDTZQGVEBAIEJU-UHFFFAOYSA-N 390.511 4.374 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@@H](c2noc(-c3ccccc3)n2)C1 238842202 HXAFXFITPJSVHV-QGZVFWFLSA-N 379.485 4.235 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(OC)cc4OC)ccc1c23 1508541 OGXKNAGDHQRVHL-UHFFFAOYSA-N 376.412 4.089 0 40 GIAB COc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccccc3)nc12 4273237 XGMVSMQEZKWJHD-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCN(C)CC2)cc1 22778429 AGFNSSWXMFKWPJ-HSZRJFAPSA-N 393.575 4.011 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 12856612 VGTAAKJVHKXOJP-UHFFFAOYSA-N 378.359 4.357 0 40 GIAB CCCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C)cc4)cc3)nn12 20096453 BMADFNNKMNEPNV-UHFFFAOYSA-N 391.500 4.044 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccs1 40122615 YAIQDYPTSYVZOO-SJCJKPOMSA-N 388.876 4.019 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccc(Oc2ccncc2)cc1 50489101 QBJPLTZPCJOZMH-KRWDZBQOSA-N 387.439 4.404 0 40 GIAB CC(C)(C)c1ccc2cc(C(=O)N3CCC[C@@H](C(=O)N4CCCCC4)C3)[nH]c2c1 50644429 BCHWRLBZXYVSKU-GOSISDBHSA-N 395.547 4.330 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N(C)CCNC(=O)C(C)C)(C4)C2)C3)cc1 101899791 AZGWROQZFLQBSO-JSZXIJHASA-N 396.575 4.064 0 40 GIAB C[C@@H](OC(=O)c1ccccc1SC(F)F)C(=O)N1CCc2ccccc2C1 32672321 ILUSAAQOLHFGQI-CYBMUJFWSA-N 391.439 4.132 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3cc(C)cc(C)c3)no2)cc1 32623651 HOYLTLCPUNVHBX-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C1=Nn2cc(-c3ccccc3)nc2SC1 32751237 YYBLYLZSHWYTHW-UHFFFAOYSA-N 380.473 4.030 0 40 GIAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(Br)c(C)n2)c1 679564 LFGKOUCYVRYSRC-UHFFFAOYSA-N 379.254 4.202 0 40 GIAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@H]1c1ccccc1 855097 BIHSXOPZZYMVEJ-NRFANRHFSA-N 381.522 4.375 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 1346837 UIPCNMQYLZRBOJ-KRWDZBQOSA-N 392.286 4.306 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1[C@H](C)c1ccccc1 1361179 MHPWESYABSUTNU-CQSZACIVSA-N 398.532 4.463 0 40 GIAB c1ccc(C2=NNC3(CCC4(CC3)NN=C(c3ccccc3)S4)S2)cc1 2187814 ILAUYHQKNOETCU-UHFFFAOYSA-N 380.542 4.349 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc3ccccc23)cc1 2711756 QZSMLSBKBYEJJD-UHFFFAOYSA-N 396.537 4.442 0 40 GIAB CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccc(C)s2)NC(=O)N1C 2775525 PUUOTYIECJEBFJ-LJQANCHMSA-N 384.501 4.203 0 40 GIAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Oc1ccccc1 3216468 CQKVVHOLPQNSEP-UHFFFAOYSA-N 391.379 4.003 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1F 3330206 BUGGJZRLUOUYHE-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB COc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 3474145 LYCUFYMUCCBZSR-UHFFFAOYSA-N 376.408 4.411 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3sc4ccccc4n23)c1C 3495522 TVOPBIWYSXGHOP-UHFFFAOYSA-N 384.486 4.067 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)N1CCC(Cc2ccccc2)CC1 3605563 PEELEZQLGYBYSP-UHFFFAOYSA-N 383.513 4.031 0 40 GIAB CC(C)(C)c1ccc(-c2nnc3s/c(=C\c4ccccc4Cl)c(=O)n23)cc1 3671215 FVPNECHWWNHMED-ATVHPVEESA-N 395.915 4.317 0 40 GIAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O 4025720 CJQNBXFUHQZFOE-JAWHIUDQSA-N 388.504 4.295 0 40 GIAB biogenic CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(CC)ccc21 4193281 ZDTCAUJMKIZFAN-UHFFFAOYSA-N 383.513 4.369 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1)c1ccccc1Cl 4207935 SECWRJHZQTWHEA-QXUMQBBKSA-N 395.842 4.095 0 40 GIAB CC[C@@H](c1nnc(SCc2c(C)noc2C)n1Cc1ccccc1)N(C)C 4494485 RTQNKKSWFSUDJF-SFHVURJKSA-N 385.537 4.236 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccccc4C)c3)nn12 4556476 HWGGUZVVRGPIQV-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB O[C@H](CCN1CCCCCC1)c1ccc([C@H](O)CCN2CCCCCC2)cc1 4729693 QHCZNMCBCSOTAT-DNQXCXABSA-N 388.596 4.286 0 40 GIAB CCCOc1ccc([C@H]2NC(=N)Nc3nc4ccccc4n32)c(OCCC)c1 4864298 FCFMEHGPTMQPJT-IBGZPJMESA-N 379.464 4.111 0 40 GIAB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N[C@@H]1CCCc2ccccc21 4934788 XYARGWHFLAYCHD-HNAYVOBHSA-N 393.512 4.335 0 40 GIAB CCOc1ccc2nc(S[C@H](C(=O)N3CCCC3)c3ccccc3)[nH]c2c1 5184848 DIEQHQYDYWMKRK-IBGZPJMESA-N 381.501 4.417 0 40 GIAB CC(=O)O[C@H](C)[C@@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C 5276065 PEPHLKDOCOKBSE-AMAOSBPQSA-N 378.509 4.231 0 40 GIAB CCc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3o2)n1 5628876 HIRHGWMUSYZUOY-UHFFFAOYSA-N 378.461 4.193 0 40 GIAB O=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O 5738635 SESYXFCTPPLDKE-UHFFFAOYSA-N 377.165 4.052 0 40 GIAB CC(C)N(C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O)c1ccccc1 6087110 XNPXWMZALJOXSZ-UHFFFAOYSA-N 390.270 4.145 0 40 GIAB CCc1cccc2c(C(=O)CSc3nc(-c4ccc(OC)cc4)n[nH]3)c[nH]c12 6171235 KSYMUKHOMKZMBV-UHFFFAOYSA-N 392.484 4.499 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)c2ccc[nH]2)n1Cc1ccccc1 6418159 KPTYQAWPMTZPMS-UHFFFAOYSA-N 378.457 4.198 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4cc3OC)sc2c1 6441351 JSDNOZMADPPZBJ-UHFFFAOYSA-N 392.436 4.497 0 40 GIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 6553137 JTPBMKUZSVSAAX-GHTZIAJQSA-N 394.496 4.450 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CSCc2ccc(F)cc2)CC1 6920054 MLMWZJMFBRUTDT-UHFFFAOYSA-N 392.927 4.370 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)c(F)c3)C2=O)c1 6967236 FFMCKQYGLOZDKL-XSFVSMFZSA-N 393.462 4.217 0 40 GIAB CCn1nnc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc21 8076559 LNHHLSICVDFHJO-UHFFFAOYSA-N 391.500 4.081 0 40 GIAB COc1cccc(-c2noc(COC(=O)C3(c4ccccc4F)CCCC3)n2)c1 8323977 UMOSJROCQRUMGU-UHFFFAOYSA-N 396.418 4.440 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)c1 8664947 HWVODSDRCJWDEK-NRFANRHFSA-N 398.418 4.260 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1 8718123 HZIYRBARCDAVND-ISRFRVOZSA-N 380.532 4.120 0 40 GIAB COc1ccc(-c2nc(CC(=O)NCCc3c[nH]c4ccccc34)cs2)cc1 9303221 WWDGJCHEPVSDHW-UHFFFAOYSA-N 391.496 4.201 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1cccc(F)c1 10042947 HUVKMHAWQAXHIR-UHFFFAOYSA-N 390.462 4.230 0 40 GIAB Cc1ccc(N(CCCC(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1C 10371941 MWGLQYIUKPLRSF-UHFFFAOYSA-N 394.581 4.079 0 40 GIAB COc1cc(NC(=O)[C@H](C)Nc2ccc(OCC(F)(F)F)cc2)cc(OC)c1 11713948 DMHXIYHQROWUCC-LBPRGKRZSA-N 398.381 4.084 0 40 GIAB O=C(Nc1nonc1-c1ccc(Br)cc1)c1ccccc1Cl 11917631 VICFTCXPGQUWPC-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1 12235331 BKLSSSMTWXFIEA-UHFFFAOYSA-N 390.487 4.177 0 40 GIAB CC[C@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(Cl)cc1 12362778 OKYBAYHMFJGHKB-QGZVFWFLSA-N 391.968 4.305 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 12408156 BYPZFFWTYDTPIH-AEFFLSMTSA-N 375.513 4.008 0 40 GIAB O=C(CSc1nc(CC(=O)N2CCc3ccccc32)cs1)c1ccccc1 12444145 ZAUNVKHCDVSHJQ-UHFFFAOYSA-N 394.521 4.250 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)ccc21 12747692 HFONHNNRGRFVLK-UHFFFAOYSA-N 383.864 4.480 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4ccccc4)n3)c2c1 13726185 UHTFOPNIFWIPDU-UHFFFAOYSA-N 391.496 4.201 0 40 GIAB CN(CCOc1ccccc1Cl)C(=O)NCc1coc(-c2cccs2)n1 14015219 PTRXIIDWBVOMSJ-UHFFFAOYSA-N 391.880 4.277 0 40 GIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018971 OPTBDXCOQMNEMK-UHFFFAOYSA-N 396.447 4.407 0 40 GIAB Cc1ccc(-c2nc(C(=O)OCC(=O)Nc3cc(C(C)(C)C)no3)cs2)cc1 17940539 JVVPAOGRPDRHCW-UHFFFAOYSA-N 399.472 4.200 0 40 GIAB CC(=O)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19017266 MHOYLHHUQKGILJ-FQEVSTJZSA-N 391.450 4.495 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(CCc2ccccc2)C1 19081807 NMKJASKBDHFFJL-IRLDBZIGSA-N 379.548 4.240 0 40 GIAB COc1cccc([C@H]2N[C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)c1 19216088 CCGYEQVEEXFIDZ-ZJSXRUAMSA-N 390.483 4.392 0 40 GIAB Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(N(C)C)n1 19240899 WCKOZSCGIKJVRJ-OAQYLSRUSA-N 399.498 4.046 0 40 GIAB FC(F)(F)C1(C(F)(F)F)N=C(Cc2ccccc2)NC(c2ccccc2)=N1 19324669 UAHOVJSNVOHXFE-UHFFFAOYSA-N 385.311 4.499 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1ccccc1 19712879 QFZDABGUJFGHEW-SMIHKQSGSA-N 390.527 4.304 0 40 GIAB COc1ccccc1-c1nnc(CSc2nnc(-c3cccc(C)c3)o2)o1 19927467 PPGPEOYNEZGRJF-UHFFFAOYSA-N 380.429 4.396 0 40 GIAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cccs1 20152358 ZRJFRWNDHLHQRT-UHFFFAOYSA-N 392.889 4.281 0 40 GIAB CCCc1cc(=O)oc2c3c(ccc12)OCN(CCc1ccc(OC)cc1)C3 20610045 AIPQYPQGLWFZGK-UHFFFAOYSA-N 379.456 4.149 0 40 GIAB biogenic Cc1nn(-c2ncccn2)c2c1[C@H](C(=O)c1ccc3ccccc3c1)CC(O)=N2 20745465 LKWUUYJEJQSTTM-QGZVFWFLSA-N 383.411 4.082 0 40 GIAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H](c1cccs1)N1CCOCC1 23180956 JYYTXZFHEFCUAB-OXQOHEQNSA-N 386.561 4.237 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCC([C@@H](O)c2ccccc2)CC1 23384563 SMOZNKBSKBNZDA-DEOSSOPVSA-N 375.468 4.191 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3ccc(F)cc3nc2C)c(C)c1 25043509 XAFSNCTXLFPPLU-UHFFFAOYSA-N 393.462 4.318 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CC1 27332859 KKENNPDYQCHHAC-CYBMUJFWSA-N 381.476 4.443 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1ccccc1Br 27584340 MVAIJUGNWVMOJW-INIZCTEOSA-N 393.350 4.468 0 40 GIAB CCCCNC(=O)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C 27921443 KGTHUKXZPBWIGQ-UHFFFAOYSA-N 379.302 4.232 0 40 GIAB CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(F)cc2)C=C1C 30882399 MUBGTXXKFWIAQS-BJLQDIEVSA-N 375.484 4.363 0 40 GIAB biogenic,in-vitro CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 31403223 BTZQZHDUPRQPAN-AWEZNQCLSA-N 389.455 4.248 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@H](C)Oc3cccc(C)c3C)no2)cc1 32624243 NUFOSPKMLMIPAE-HNNXBMFYSA-N 381.432 4.158 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1Cl 32929700 NPZWKCKNBCGLJD-JTQLQIEISA-N 390.263 4.075 0 40 GIAB O=C(CCCc1cccs1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 32930194 OYWDMLRKTHVSBW-UHFFFAOYSA-N 397.466 4.270 0 40 GIAB CCc1ccc2[nH]c(CSCC(=O)Nc3cc(C)ccc3OC)cc(=O)c2c1 33064287 ZYBCSOHJOADHLX-UHFFFAOYSA-N 396.512 4.279 0 40 GIAB CCOC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 38600106 JDOYJDOPEHMRPB-UHFFFAOYSA-N 382.243 4.386 0 40 GIAB in-vitro CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCSc2ccc(Cl)cc21 40073910 UEMBNICLBSRFBP-LSDHHAIUSA-N 380.941 4.030 0 40 GIAB O=C(/C=C/c1ccc(OCc2cccnc2)cc1)N1CCC[C@@H](C(F)(F)F)C1 40074181 RMKYTCLOLHETBT-RUJXFNLJSA-N 390.405 4.475 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)c1cccc(C(F)(F)F)c1 40116289 CKNYZNCOKSAOTH-KSSFIOAISA-N 396.453 4.454 0 40 GIAB C[C@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccccc1 43456123 JEGWPAQKLPWEBV-NSHDSACASA-N 377.238 4.103 0 40 GIAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)C3 46381169 ZUEXBODCAKUVJO-IEBWSBKVSA-N 380.488 4.078 0 40 GIAB C[C@@H](Nc1ccc2oc(C(C)(C)C)nc2c1)C(=O)Nc1ccc2c(c1)OCO2 46833998 SVYXYANDEKBYJW-GFCCVEGCSA-N 381.432 4.293 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)N[C@H]2CCCc3c2cnn3C)cc1 47002652 GIKDYNALDBSLFX-PMACEKPBSA-N 382.508 4.133 0 40 GIAB COc1ccc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1O 54797068 AYYSQCDBNVRFHL-UHFFFAOYSA-N 390.798 4.087 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2cccc(COC[C@H]3CCCCO3)c2)s1 58295425 XVYAXKMVQYUDLG-GOSISDBHSA-N 389.521 4.201 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NO[C@H]1CCCCO1 58416073 GUMNMLLHMMNUSM-ZDUSSCGKSA-N 386.395 4.325 0 40 GIAB O=C(Nc1ccc(N2CCOC2=O)cc1)N1CCC[C@@H](c2ccccc2)CC1 67280374 JIVBMPVPYBXDJI-GOSISDBHSA-N 379.460 4.445 0 40 GIAB O=C(N[C@@H]1CCCc2cc(OC(F)F)ccc21)c1cc(-c2cccnc2)on1 69961195 TXMNRZJTNDCOPZ-MRXNPFEDSA-N 385.370 4.145 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2ccc(I)cc2)c(C)c1 70140652 UFOIKIKURAPJEX-CYBMUJFWSA-N 379.241 4.399 0 40 GIAB COc1ccc(CN2CCC(c3noc(C)n3)CC2)cc1SC(F)(F)F 72304878 VKWYIIWGABHTSV-UHFFFAOYSA-N 387.427 4.378 0 40 GIAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccccc2)c1 72376795 KRZTULHDQQTFOA-FQEVSTJZSA-N 388.471 4.102 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 89688802 QHLZDLMHGIUBJU-GOSISDBHSA-N 385.895 4.020 0 40 GIAB Cn1ccnc1C[C@H]1CCCN(Cc2cc(Br)ccc2Cl)C1 95445090 HWNAMEKSLUCXAG-CYBMUJFWSA-N 382.733 4.291 0 40 GIAB CC(C)(C)OC(=O)NC1CCC(N2CC[C@@H](COCc3ccccc3)C2)CC1 95457124 OUVAOLDTBLTQPQ-QNGMFEMESA-N 388.552 4.361 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@@H]1c1nnc2n1CCCC2 95458407 MGJKPYWDPRYURP-OAHLLOKOSA-N 377.851 4.166 0 40 GIAB Cc1cc(S(C)(=O)=O)ccc1NC(=O)C(C)(C)Cc1cccc(Cl)c1 97013539 SPDJFXKOXQNGJF-UHFFFAOYSA-N 379.909 4.259 0 40 GIAB CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C1=C(O)CCCC1=N2 102665361 IJJUOINZXBGTSG-QGZVFWFLSA-N 386.477 4.079 0 40 GIAB CCOC(=O)/N=c1/sn(Cc2ccccc2)c(=S)n1Cc1ccccc1 103549879 UFWHHDIFFNWELQ-LVZFUZTISA-N 385.514 4.234 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1 222341887 ZABXKTGGHOTGBI-AGILITTLSA-N 386.539 4.175 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1 222849959 GIFWCCMLJPAWTM-HUUCEWRRSA-N 377.868 4.008 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223096982 UFWFCNJOOXDJKL-FQEVSTJZSA-N 380.532 4.261 0 40 GIAB CC(C)Oc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 223338284 INPCQOMOZWHDIS-QNGOZBTKSA-N 390.439 4.476 0 40 GIAB S=C(NCCCc1ccccc1)Nc1ncc(Br)cc1Cl 223960230 SQNZWCGBEMBQSQ-UHFFFAOYSA-N 384.730 4.417 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@@H](C)Oc3cccc4c3CCCC4)CC2)c1C 224629194 CDISZJDNIGKTKH-HXUWFJFHSA-N 392.543 4.298 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C 225509220 JCIFYXNHZPWZRB-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@H](C)CCc2ccccc2)ccc1Cl 225514490 UBKBAURIJYCQTH-CYBMUJFWSA-N 376.909 4.434 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@@H](C)Oc3ccc4c(c3)CCCC4)CC2)c1C 225661761 HHBZAWKEEDKZNN-HXUWFJFHSA-N 392.543 4.298 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2Cl)c1 225871862 JIEWCZYDMZEDHF-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB CC(C)c1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccc(Cl)cc4)CC[C@H]3C2)n(C)n1 257206537 BDXBBXBXKZHBNC-NQYLQCIDSA-N 387.911 4.127 0 40 GIAB O=C1S/C(=C\c2cc(Br)c(O)cc2O)C(=O)N1c1ccccc1 408816740 MDEICTIMYGNOAO-AUWJEWJLSA-N 392.230 4.101 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2)cc1 409094984 ASLWEZJGDBZFMS-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB CCCN(CCC)c1nnc(-c2cnccn2)n1Cc1c(C)cc(C)cc1C 1614747345 CCZKKCXTRDTSMP-UHFFFAOYSA-N 378.524 4.335 0 40 GIAB COc1cccc(-c2cc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)ccn3n2)c1 1889130562 NDSBHGKBSUGWNG-UHFFFAOYSA-N 399.372 4.239 0 40 GIAB CCOC(=O)[C@@]12C(=O)OC(C)(C)[C@@H]1[C@@]2(CC)C(=O)c1ccc(C(C)(C)C)cc1 1321182 PLDYGSKHZGDVNQ-NLSFWIRASA-N 386.488 4.078 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Cl)cc2F)cc1 52818381 MXBPPCMHBWGJMY-UHFFFAOYSA-N 376.844 4.347 0 40 GIAB CC1(C)N=C(c2ccccc2)C(=S)N1C(=O)c1ccc(Br)cc1 4892071 RAZDHUCYTHAKJV-UHFFFAOYSA-N 387.302 4.458 0 40 GIAB O=C(Nc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 6475611 JQPXVEGNVGEDGI-NRFANRHFSA-N 378.453 4.306 0 40 GIAB CCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(F)c(Cl)c1 7404039 RMGSJBZSTYSXCD-UHFFFAOYSA-N 378.831 4.027 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c(C)c1 10339012 UNCWXNJHGNRYHQ-GOSISDBHSA-N 388.533 4.022 0 40 GIAB COc1ccc2c(CC(=O)NCCOc3ccc4ccccc4c3)coc2c1 10993568 RTPOOEWRWPLNQT-UHFFFAOYSA-N 375.424 4.332 0 40 GIAB Cc1cccc(N2CCN(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c1C 8026839 LUEZKXJSYWDOEZ-UHFFFAOYSA-N 391.437 4.354 0 40 GIAB COc1cc(Nc2nc(C(F)(F)F)nc3ccccc23)cc(OC)c1OC 8163886 QNOOYVFEBHWOPQ-UHFFFAOYSA-N 379.338 4.418 0 40 GIAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(Cl)c2c(c1)OCCCO2 8345615 ANYUKSFQDIAQPX-UHFFFAOYSA-N 396.270 4.306 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2cc(-c3nnco3)ccc2C)c(OC)c1 47320716 QELFBAABVCRITF-SNAWJCMRSA-N 379.416 4.104 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1 23043187 VRNMFUJKFICFJI-UHFFFAOYSA-N 387.455 4.496 0 40 GIAB CCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 18062417 OAYRRUGYCHHEQV-UHFFFAOYSA-N 384.526 4.401 0 40 GIAB c1ccc(CN2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1 57061422 WRUWEFGQXGJSBK-UHFFFAOYSA-N 381.483 4.014 0 40 GIAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCCC3)N1CCc2ccccc21 3286408 KFDQNIUXRNGOMP-UHFFFAOYSA-N 389.451 4.030 0 40 GIAB C[C@@H](NC(=S)NC(=O)c1cc(Br)ccc1Cl)c1ccccc1 3258871 RPVMKVOUCOLAOQ-SNVBAGLBSA-N 397.725 4.468 0 40 GIAB CCOc1ccc2nc(NCCCC(=O)OCC(F)(F)C(F)F)sc2c1 35655131 ZSBQTGWBAWVNDO-UHFFFAOYSA-N 394.390 4.331 0 40 GIAB CC(C)CCOc1ccc([C@](C)(O)[C@H](CN2CCOCC2)c2ccccc2)cc1 21146411 NKFRRNHHDDWFNN-RPBOFIJWSA-N 397.559 4.435 0 40 GIAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nc2n1 3322816 LQTVHBIZXJWWCY-JTQLQIEISA-N 396.303 4.167 0 40 GIAB Cc1nc2sc(C(=O)N(Cc3ccco3)Cc3cccs3)c(C)c2c(=O)[nH]1 3333577 TTYJKLOIHQGKMP-UHFFFAOYSA-N 399.497 4.099 0 40 GIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COc1ncnc2ccccc12 3301860 IIFCWCGHDJCTQS-UHFFFAOYSA-N 399.472 4.009 0 40 GIAB O=C([C@H]1CCCN(c2cnccn2)C1)N(Cc1cccs1)Cc1cccs1 45714330 HJZNCXROBLYLSW-INIZCTEOSA-N 398.557 4.045 0 40 GIAB O=C1CCC(=O)N1CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1 12915513 FJYJHTHDCICUBG-UHFFFAOYSA-N 378.453 4.250 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2CSC)CC1 8710379 CMPRBAMLIYPDOS-UHFFFAOYSA-N 396.512 4.267 0 40 GIAB CCCCCCNC(=O)COc1c(Br)cccc1Br 49373467 DPKJKCJHHBUDKT-UHFFFAOYSA-N 393.119 4.287 0 40 GIAB Cc1ccccc1/C=C/c1n[nH]c(S[C@H](C)C(=O)NCc2ccccc2)n1 8734047 OMZFSOWEGBBTSB-CJTWTEFWSA-N 378.501 4.081 0 40 GIAB COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 6392566 ZYLGHPLLYFBYRH-UHFFFAOYSA-N 398.406 4.024 0 40 GIAB CC(C)[C@H](NCC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCCCO2 14165251 HZCDCCYHIBFMHV-DEOSSOPVSA-N 394.515 4.262 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 5438667 IJOJGEPHUWCWKD-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)n2n1 14351434 GGMFMXSXRBMOOR-ZOMKSWQUSA-N 397.548 4.007 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2Br)c1 14736103 JFONAKGKQBWSPN-ZDUSSCGKSA-N 376.250 4.366 0 40 GIAB Cc1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Cl)cc2C)o1 8915778 IHXZNPGGDMLTQR-QGZVFWFLSA-N 377.868 4.136 0 40 GIAB Cc1ccc2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)[nH]c2c1 6908904 OMPMORVCFULDCA-MRXNPFEDSA-N 383.517 4.444 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)NC1CCN(Cc2ccccc2)CC1 22010066 OMBLXNKIHLAUGW-UHFFFAOYSA-N 389.499 4.055 0 40 GIAB Cc1cccc(NC(=O)CCNC(=O)Cc2coc3cc(C)c(Cl)cc23)c1 80343934 FZTCGVAMCJKXBM-UHFFFAOYSA-N 384.863 4.391 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1C1CC1 7364444 GCVZHJPINULICT-NRFANRHFSA-N 376.435 4.357 0 40 GIAB Cc1cc(COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)no1 7834321 YJBQZJWIGHTOLH-UHFFFAOYSA-N 376.416 4.333 0 40 GIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)Cc3c[nH]c4ccccc34)o2)cc1 7895271 LQUBNLRIYWNAIO-CYBMUJFWSA-N 377.400 4.073 0 40 GIAB C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)c1ccccc1Cl 7938955 NVYSWSNWUADPNY-CYBMUJFWSA-N 377.893 4.438 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(F)cc1Cl 7927230 RRTVCTAOTBYLIE-CQSZACIVSA-N 382.888 4.160 0 40 GIAB CCN(CC)c1nc(Nc2cccc(OC)c2)c2cnn(-c3ccccc3)c2n1 17288114 BBCJYLHJBPMVFB-UHFFFAOYSA-N 388.475 4.414 0 40 GIAB COCCCNC(=O)CNc1cc(Cl)ccc1Oc1ccc(Cl)cc1 9363998 MJVOXQFNKXMPEN-UHFFFAOYSA-N 383.275 4.350 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(C)c3)sc2c1 72414474 ZYLWBDAFVKRGSU-UHFFFAOYSA-N 382.894 4.458 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1-c1ccc(CO)o1 20151906 XOSVWUDAGKGOGE-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB C[C@H]1CN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)C[C@H](C)O1 84706356 PVDPEGNRIXQXPA-HOTGVXAUSA-N 376.903 4.378 0 40 GIAB O=C(NC[C@@H](O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1OC1CCCC1 89768300 LKHBZSSVZYVKON-GOSISDBHSA-N 394.393 4.280 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@]32C(=O)Nc3cccc(Cl)c32)cc1 32074707 BIDDRFHTKPBPDH-NRFANRHFSA-N 392.846 4.123 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@H]1COc2ccccc2O1 32593994 IZJALTZNMIFVRM-HXUWFJFHSA-N 399.406 4.182 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)C[C@H]4C=CCC4)CC3)nc2)n1 72374295 ZNHBHQIVVPOBJG-SFHVURJKSA-N 391.519 4.294 0 40 GIAB CC[C@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1ccc(F)cc1 32848751 FIRMLTFVAJPVSH-ZDUSSCGKSA-N 384.379 4.110 0 40 GIAB FC(F)(F)CN1CC[C@@H](NCc2ccc(-c3nc4ccccc4s3)o2)C1 60953231 WWYXBKVDXKJFGZ-GFCCVEGCSA-N 381.423 4.283 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1)Nc1ccc(F)cc1 72353005 YVKHUDVAVOFRPR-HXUWFJFHSA-N 391.450 4.135 0 40 GIAB CC[C@H](Cc1ccc(C)cc1)N(C)S(=O)(=O)c1ccccc1Br 1561311392 YPWRZCUNDPCETM-MRXNPFEDSA-N 396.350 4.399 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 30869000 UXWOZSFMRXLLTR-HXUWFJFHSA-N 380.488 4.336 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c1OC 40312643 WYYIYCUDGOKNBM-HNNXBMFYSA-N 392.411 4.316 0 40 GIAB biogenic CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225009862 GQHYQOSEJKSJDN-UYAOXDASSA-N 396.531 4.014 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NCc1cccc(N2CCCC2=O)c1 225360387 OXRTTYYUVSWTKU-UHFFFAOYSA-N 391.298 4.369 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558205 ZLBBCJZJUVKVGT-LJQANCHMSA-N 388.533 4.104 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1 222821880 PFVQJBIBQHMERI-ZDUSSCGKSA-N 379.287 4.047 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224769955 BCACPJBVTITXMO-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223240908 BOHFIRMDZQOVBA-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225744826 HUBJBAJQSRWVJF-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225103270 WYTKAHXSQMLIBB-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1cccnc1Cl 224016884 MJBWNZHHDJELMO-UHFFFAOYSA-N 396.343 4.423 0 40 GIAB CCOc1ccc(C(=O)NCCSCc2ccccc2F)cc1OCC 225064157 QPKCYADNTWLYEJ-UHFFFAOYSA-N 377.481 4.286 0 40 GIAB CN(CCCNC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1)c1ccccc1 222597539 PTTATSXHYAXWGI-HXUWFJFHSA-N 399.966 4.195 0 40 GIAB Cn1c2ccccc2c2c1cc(C(=O)Nc1ccc(F)cc1)n2-c1ncccn1 96062667 ISYLIJUGQCXLKM-UHFFFAOYSA-N 385.402 4.304 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cn1 253508522 RIGYQZYGTOVKFZ-WNYALMGMSA-N 384.564 4.178 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)N=c3cc(C4CCCCC4)[nH][nH]3)o2)cc1 605441700 PAXHGNDERRJMFB-UHFFFAOYSA-N 378.476 4.414 0 40 GIAB Cc1nc([C@@H]2CCCCN2C(=O)c2cc3c(s2)-c2ccccc2OC3)no1 606225881 QGNDQNJJYIMPHM-HNNXBMFYSA-N 381.457 4.366 0 40 GIAB C[C@](O)(CNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)c1cccc(F)c1 1676522085 IHSGGWMEHIBXDG-UPVQGACJSA-N 392.474 4.316 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@@H](c3nnc(-c4ccsc4)o3)C2)cc1 96119061 ICXQVEYAYXIMDZ-MRXNPFEDSA-N 397.500 4.146 0 40 GIAB CCCN(C(=O)c1cnc2c(cnn2C(C)C)c1)[C@H]1CCc2ccccc2C1 56351719 VVSSZUKRKZGJQV-NRFANRHFSA-N 376.504 4.422 0 40 GIAB O=C(NCc1ccccc1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 5947006 HWMAKJGPYTVKQD-HOCLYGCPSA-N 390.365 4.066 0 40 GIAB O=S(=O)(c1cc(Br)c2cccc3c2c1CCC3)N1CCCCC1 11565940 UUHCKAFMLBFPRG-UHFFFAOYSA-N 394.334 4.266 0 40 GIAB COc1cc(C)c(CNC(=O)c2cccc(N3CCCC3=O)c2)cc1C(C)C 12193878 RUGLQXHUBLEELZ-UHFFFAOYSA-N 380.488 4.184 0 40 GIAB Cc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)cc3)CC1)O2 12329807 PNAIPXYJYHICDW-WOJBJXKFSA-N 387.907 4.033 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 12892686 XYPXBNYTDBGVAD-UHFFFAOYSA-N 379.441 4.211 0 40 GIAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=O)c(OC)c1 13281560 FQKFQKKIOVMQHG-UHFFFAOYSA-N 381.428 4.063 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN2Cc2cnn(C)c2C)n1 19690887 SNDSMDHZEQXKQZ-HSZRJFAPSA-N 378.495 4.499 0 40 GIAB CCC(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)CCC2 19706203 UVMBSSZSEJBVJG-NRFANRHFSA-N 392.547 4.244 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)Nc1cccc(Cn2cncn2)c1 19714479 NMKADGZNLAPWPY-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB Cc1ncsc1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2C(C)C 643578257 KETPMUDVPTYEFO-MOPGFXCFSA-N 398.576 4.151 0 40 GIAB Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2ccccn2)n1 5656241 YEKCOUWKPBPBHL-UHFFFAOYSA-N 382.423 4.452 0 40 GIAB CCc1ccccc1-n1cnnc1SCC(=O)Nc1cccc2ncccc12 25400686 TXNAVMNOSLFBPX-UHFFFAOYSA-N 389.484 4.109 0 40 GIAB Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C(=O)N1CCCCC1 8772077 VOQUYJOJFTYQOJ-UHFFFAOYSA-N 378.885 4.375 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 13714295 YOQBKHHXCHLBKT-UHFFFAOYSA-N 394.515 4.167 0 40 GIAB Cn1cccc(-c2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)c1=O 36705434 RHPQAJDSPODLSU-UHFFFAOYSA-N 383.373 4.469 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@H](c3ccccc3C)CC2)cc1 219297607 FGPMLRQMOUHMKK-NRFANRHFSA-N 384.545 4.436 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccccc2OC(F)F)c1 40047706 QKINFYMJJWXFCR-MRXNPFEDSA-N 377.387 4.283 0 40 GIAB O=C(Nc1ccc(-n2ccnc2)nc1)c1csc(-c2cccc(Cl)c2)n1 40106611 KYFOKXMTJALAJI-UHFFFAOYSA-N 381.848 4.297 0 40 GIAB Cc1ccc(C)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 2623144 BZXXWBJHSDQCCF-DEOSSOPVSA-N 392.499 4.251 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(Cl)cc23)cc1 1221557 WCBUYPBQRNUKML-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1 1362856 UFFMXXQHKBRPRL-MRXNPFEDSA-N 397.862 4.418 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccccc3)cc2c1 1366790 CJUFTZOMAPQPAZ-UHFFFAOYSA-N 398.462 4.379 0 40 GIAB CCOC(=O)c1ccc(-n2c(SCC)nc3sc(C)c(C)c3c2=O)cc1 1633154 KXOYSMWLMKXHSQ-UHFFFAOYSA-N 388.514 4.353 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4ccccc4F)C3=C(O)C2)cc1 102624580 DOBJQVRWNKWVDX-LHSJRXKWSA-N 390.418 4.491 0 40 GIAB O=C(CSc1nnc2c3ccccc3nc(C3CCCCC3)n12)N1CCCC1 4898260 OJLBNFQQVSYLJK-UHFFFAOYSA-N 395.532 4.040 0 40 GIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)C(C)(C)O2 4965843 XPLSQMDFUCJDMS-UHFFFAOYSA-N 398.478 4.448 0 40 GIAB CCN(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc2ccccc2c1 6139103 UHWCFACQYSXRBI-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2 46975025 LETSASHUWCVSLM-KGLIPLIRSA-N 393.443 4.227 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)s1 22570044 WKPFVOBEKPDMIP-UHFFFAOYSA-N 386.525 4.438 0 40 GIAB COC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1 9112173 FNDCGFBFPMFEQA-VMSUTVGLSA-N 378.255 4.427 0 40 GIAB O=C(Cn1c(C(Cl)(Cl)Cl)nc2ccccc2c1=O)c1ccccc1 984134 DBSYBOCUNJYQPM-UHFFFAOYSA-N 381.646 4.106 0 40 GIAB O=c1cc(COc2cccc(C(F)(F)F)c2)nc2sc(-c3ccco3)nn12 20858989 XZFORCQFLOCLAN-UHFFFAOYSA-N 393.346 4.009 0 40 GIAB COCc1c(C(=O)Nc2cccc(-c3nnco3)c2)sc2cccc(F)c12 24737977 KGTVMBAZNLXDFL-UHFFFAOYSA-N 383.404 4.489 0 40 GIAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)Cc1nc2ccccc2s1 12553206 NWKGBTMHSIZMBW-ZDUSSCGKSA-N 391.504 4.000 0 40 GIAB Cc1ccc(NC(=O)c2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)cc1 1400220 ZIVXFGRDAGURDN-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(OCc3cccc(F)c3)c2)cc1 55796104 KJIDJIOTTPIFHF-UHFFFAOYSA-N 399.443 4.061 0 40 GIAB CCN(Cc1csc(-c2ccsc2)n1)Cc1nc2ccccc2c(=O)[nH]1 24682238 WMTYESARHWXTEV-UHFFFAOYSA-N 382.514 4.130 0 40 GIAB CC[C@@H](c1nnnn1C(C)(C)CC)N1CCN(c2cc(Cl)ccc2C)CC1 57669821 NSXHWGWHJDYJAZ-KRWDZBQOSA-N 390.963 4.053 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)c2n[nH]nc2Nc2ccc(C)c(C)c2)c1 57510743 JBXJWBWVZGPAAA-UHFFFAOYSA-N 395.463 4.215 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](c1ccccc1)c1nccn1C 26869592 JPQLDFKVNYHIHF-QFIPXVFZSA-N 382.467 4.310 0 40 GIAB O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cccnc1Sc1ccccc1 48278222 HIHOVIRTNXXMGS-GOSISDBHSA-N 384.888 4.350 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cn4nc(-c5ccc(C)cc5)nc4nc3C2)cc1 20671613 KIQVXFOIBIRJIH-KRWDZBQOSA-N 384.439 4.021 0 40 GIAB O=C(CC(=O)CC(O)(c1ccccc1)c1ccccc1)CC(=O)c1ccccc1 100478314 ANLMSGDJBWPMHC-UHFFFAOYSA-N 386.447 4.114 0 40 GIAB COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 12795696 RSIYIOIZIGTSMM-UHFFFAOYSA-N 399.443 4.008 0 40 GIAB C[C@@H]1CCCN(C(C)(C)CNC(=O)C2(c3ccc(Br)cc3)CC2)C1 58355699 PGGGFYNBGJFQQM-OAHLLOKOSA-N 393.369 4.107 0 40 GIAB O=C(CNc1cccc(Cl)c1F)N1N=C(c2ccco2)C[C@@H]1c1ccco1 58369039 BZJFIUVBTBQTDV-OAHLLOKOSA-N 387.798 4.455 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)CSc2nnnn2C(C)(C)C)C(C)C)cc1 12779661 YWTDJGUZNVYNBN-SFHVURJKSA-N 389.569 4.157 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc3cccnc23)cc1 10779897 ASVALZWGPLRDEH-UHFFFAOYSA-N 375.472 4.291 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)c2ccc(Br)o2)cc1OC 48362730 KTVBUPYCHQQSIF-UHFFFAOYSA-N 388.645 4.033 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2405844 ZCXOEONGUOUNNN-RTBURBONSA-N 391.475 4.028 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccccc1Br 12985993 RKMYZRZMZCZKJB-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB COc1ccc(CCC2CCN(CC(=O)Nc3c(F)cccc3F)CC2)cc1 12999270 UJQUFXCZOKTGMH-UHFFFAOYSA-N 388.458 4.257 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)c3cc(C)n(C4CC4)c3C)n2)cc1 6154739 YXOIAYUIERSBCO-UHFFFAOYSA-N 382.489 4.209 0 40 GIAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2)CC1 408628817 BJLJQWBVUHXTOW-FMIVXFBMSA-N 397.906 4.051 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)c1 6478862 QOBLXAGNDOBFBM-UHFFFAOYSA-N 378.457 4.268 0 40 GIAB CN(CN1C(=O)NC2(CCCCCC2)C1=O)C(c1ccccc1)c1ccccc1 14197741 MNNSAYWKZIXVRG-UHFFFAOYSA-N 391.515 4.310 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC12CC3CC(CC(C3)C1)C2 14171332 YOIIKOPAHVYNMR-UHFFFAOYSA-N 385.895 4.408 0 40 GIAB Cc1cc2nc3s/c(=C\c4cccn4-c4ccc(F)cc4)c(=O)n3c2cc1C 409392087 KTINYGVGIVUVFQ-NDENLUEZSA-N 389.455 4.004 0 40 GIAB COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 5440291 IZXSZRRTUNUPBM-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB Cc1c(C(=O)NC[C@H](c2ccco2)N(C)C)oc2ccc(Br)cc12 5451902 DHCAQXFOJBKFDK-CQSZACIVSA-N 391.265 4.129 0 40 GIAB CN1CCC(N(C)c2nc(-c3cccs3)nc3sc4c(c23)CCC4)CC1 6510423 OGSWIAAVLPYPGN-UHFFFAOYSA-N 384.574 4.439 0 40 GIAB COc1ccc(NC(=O)CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4715624 TUQPKYUWLLCUAF-SCUMNGBJSA-N 384.520 4.135 0 40 GIAB COc1cc(NC(=O)COc2ccccc2C)ccc1C(=O)Nc1cccs1 6719565 LZSLQZDVSBGWNJ-UHFFFAOYSA-N 396.468 4.335 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccccc1 6790057 VCGSOCDVJPGSGY-UHFFFAOYSA-N 391.905 4.068 0 40 GIAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 7262249 UIQKBMZAQIVEBP-UHFFFAOYSA-N 394.924 4.403 0 40 GIAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 20037849 LTKRUFUAGKJXIF-UHFFFAOYSA-N 397.452 4.207 0 40 GIAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1cc(Cl)c2c(c1)OCO2 7510467 SUSOAJUHMJLONT-UHFFFAOYSA-N 393.182 4.129 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OCCOc2ccccc2)cc1 7989463 BQKXVTLUZFFVQJ-UHFFFAOYSA-N 390.439 4.355 0 40 GIAB COc1ccc(OCCN(C)C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)cc1 7990359 CWONKPYXJPEZOL-QGZVFWFLSA-N 393.483 4.498 0 40 GIAB COc1ccc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)c(OC)c1 8073035 UKWBBBSMZRROLL-UHFFFAOYSA-N 391.471 4.039 0 40 GIAB CC(=O)c1c[nH]c(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1 8258469 INQJLSGMNOLFDU-UHFFFAOYSA-N 392.436 4.204 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CSc2ccccc2O1 83854356 QJPBMBJPJVQYBP-OAHLLOKOSA-N 382.407 4.263 0 40 GIAB CC(C)(C)NC(=O)NCCSc1nnc(-c2ccccc2)n1-c1ccccc1 95452322 QKMSVPQTPIKOHY-UHFFFAOYSA-N 395.532 4.124 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1 408628819 BPNSCQJUZBLQMB-UHFFFAOYSA-N 387.911 4.131 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 26124193 ZMBSQGTXLRNYCW-JLHYYAGUSA-N 384.439 4.389 0 40 GIAB O=C(Nc1ccccc1)N1CCC[C@@]2(CC1)CN(Cc1cccs1)CCO2 306128904 HNZJGVAZABDGQR-OAQYLSRUSA-N 385.533 4.037 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C 32586105 JRPFLQLFYAUNKJ-UHFFFAOYSA-N 388.258 4.096 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@@H]1CC[C@@H]1c1ccc(F)cc1 529307733 RHYHLENUJYVGKT-QZTJIDSGSA-N 398.869 4.117 0 40 GIAB CC(=O)c1cn(CCC(=O)Nc2nc(-c3ccncc3)cs2)c2ccccc12 71285238 RSVHSFJSNZSMLZ-UHFFFAOYSA-N 390.468 4.391 0 40 GIAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3[nH]c4ccc(F)cc4c3C)C[C@H]21 72392527 KPXBSUSZQCHKHD-QUZZAMIASA-N 379.479 4.048 0 40 GIAB C[C@@H](Sc1nc(NC2CC2)c2ccccc2n1)c1nc2ccccc2c(=O)[nH]1 31784814 SJPOPOGAMFYXHA-GFCCVEGCSA-N 389.484 4.294 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3nc2Cl)C1 43220432 VMDLTVXAQFLVST-ZDUSSCGKSA-N 377.872 4.309 0 40 GIAB CC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 72320878 QSRROSQHAWINLO-UFYCRDLUSA-N 379.548 4.497 0 40 GIAB biogenic,in-vitro CCc1ccc(CC)c(CNC(=O)c2ccccc2I)c1 225860585 FYBWLTDUIBYTMZ-UHFFFAOYSA-N 393.268 4.346 0 40 GIAB COc1cc(C)c(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1C(C)C 225669785 XEADSTCBUWDNGW-UHFFFAOYSA-N 379.460 4.415 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224997508 PCFUAFZWNLMIKH-PMACEKPBSA-N 380.532 4.178 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224179723 MUKYWKMTNGIJPO-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223143041 PTGMTCKCNQJTIL-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223757061 XKWKVYBMJNSYEE-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224208388 JCBDAFFXLPATLU-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB COc1ccccc1[C@@H]1CC(O)=Nc2c(C(=O)O)cn(-c3ccc(F)cc3)c21 40266458 PGTZVJTWNKQKHF-HNNXBMFYSA-N 380.375 4.447 0 40 GIAB O=C(CCC(=O)c1cccs1)NCc1cccc(C(=O)Nc2ccccc2)c1 40106713 DKVQXMJQPSRYOO-UHFFFAOYSA-N 392.480 4.280 0 40 GIAB COc1ccccc1CCCNC(=O)CSCc1ccc(Cl)cc1F 224945123 NWFIHROHPMBWJX-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB C[C@H](COc1ccccc1)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225784314 PEOPJHMSTDQTJC-QGZVFWFLSA-N 397.544 4.067 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1 225615810 LSEQEWHODCHVJH-UHFFFAOYSA-N 392.521 4.222 0 40 GIAB Cc1cc(C)c2c(=O)ccn(CC(=O)Nc3ccccc3Br)c2c1 225754917 JNBJEANOJMJGJX-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB COc1ccc(-c2nc(C3CCN(CC4CC4)CC3)cc3c2ncn3C)cc1 96155610 WEAOCKGWZYZUBJ-UHFFFAOYSA-N 376.504 4.233 0 40 GIAB c1ccc(Nc2ccc3nc(C4CCN(CC5CCOCC5)CC4)nn3c2)cc1 96038332 NQLXOHJUNDFWHF-UHFFFAOYSA-N 391.519 4.079 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2CCC[C@](O)(C(F)(F)F)CC2)cc1 585084464 CKMOAVZIVRILDH-LJQANCHMSA-N 398.425 4.150 0 40 GIAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)noc2n1 253592466 WEHINQOISBBJEH-NQBHXWOUSA-N 381.398 4.166 0 40 GIAB O=C(c1ocnc1C(F)F)N1CCN(C2c3ccccc3-c3ccccc32)CC1 626243471 VKTBWRFIQNMMMX-UHFFFAOYSA-N 395.409 4.140 0 40 GIAB C[C@H]1CN(Cc2cc(C3CC3)no2)C2(CCCC2)CN1Cc1cc(C2CC2)no1 660672488 PCZPINKOBIETHY-INIZCTEOSA-N 396.535 4.437 0 40 GIAB Cc1nc(Cl)ccc1C(=O)Nc1cccc(CN=S2(=O)CCCC2)c1 1175098959 XFDQICAWBAZIGY-UHFFFAOYSA-N 377.897 4.058 0 40 GIAB O=C(NCCCc1ccccc1)NCC1(Sc2ccccc2)CCOCC1 96331363 RSGVDGLYYIWNJG-UHFFFAOYSA-N 384.545 4.260 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)Cc1nc(-c2ccccc2C)no1 58013877 DWIZEUBCCROENY-UHFFFAOYSA-N 378.476 4.204 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1 5842328 PJXKLONDLHRUJY-UHFFFAOYSA-N 399.516 4.195 0 40 GIAB O[C@H](CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 11023819 UOBCPZNBZLAVFT-LJQANCHMSA-N 392.459 4.294 0 40 GIAB C[C@@](CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1)(C(=O)O)c1ccccc1 12517518 KOTKSGRRODTFGU-DEOSSOPVSA-N 399.450 4.397 0 40 GIAB COc1cc(CC(=O)Nc2cccc(OC3CCCC3)c2)cc(OC)c1OC 12999764 WZDTUPSFZAFPKY-UHFFFAOYSA-N 385.460 4.215 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1c1ccc(C)c(C)c1)c1ccc(F)cc1 19213695 YPBIFXMXVJCQFW-FGZHOGPDSA-N 382.479 4.374 0 40 GIAB CCC(=O)N1CC[C@@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)C)C1 19498436 JPVHCZZHDWDPSL-DEOSSOPVSA-N 396.506 4.189 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@H](c2ccnc(-c3ccncc3)n2)C1)c1ccccc1 19500543 LIVMGLMNEMNWOL-LEWJYISDSA-N 386.499 4.438 0 40 GIAB CC[C@H](c1ccc(F)cc1)N(C)C(=O)CC1CCN(Cc2ccccn2)CC1 19748270 XEWZKJKZCBSDOV-JOCHJYFZSA-N 383.511 4.433 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccc2c(c1)OCO2 7421703 QPTDJUOHVWZYRP-CSKARUKUSA-N 394.379 4.095 0 40 GIAB Cc1csc([C@H](Cc2ccsc2)NC(=O)Cn2nc(C(F)F)cc2C)n1 12227830 BRLOYTZGHWPDTM-AWEZNQCLSA-N 396.488 4.056 0 40 GIAB Cc1ccc(CC2CN(C(=O)NC[C@H](C)c3nc(-c4ccccc4)no3)C2)cc1 664542551 DJMIKGBSYRJVBJ-KRWDZBQOSA-N 390.487 4.033 0 40 GIAB COc1ccccc1CC(=O)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1 1888914287 BBCMZOIEBOVSDV-UHFFFAOYSA-N 395.890 4.241 0 40 GIAB C[C@@H](C(=O)N1CCC(=Cc2cccc(F)c2)CC1)n1ccc(C(F)(F)F)n1 1136285914 WBKAOBKONZFFHI-ZDUSSCGKSA-N 381.373 4.308 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCc2ccc(O)cc2C1 32921806 WYVKSYCLFXYOFG-UHFFFAOYSA-N 398.459 4.074 0 40 GIAB O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1cc(Cl)ccc1Cl 5168590 YEOZGZKYDOOIMO-UHFFFAOYSA-N 384.226 4.350 0 40 GIAB Cc1cc(C)cc(N2C[C@H](c3nc4ccccc4n3CCCN(C)C)CC2=O)c1 7543989 MGYUGYRNIXTIBA-LJQANCHMSA-N 390.531 4.125 0 40 GIAB Brc1cnn(C2C[C@@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1 1775975181 BHGHLSXBJJAVCN-JWTNVVGKSA-N 390.325 4.283 0 40 GIAB O=C(NC(=O)c1nccc(C(F)(F)F)c1Cl)Nc1ccccc1Cl 1075977541 CHDQGAQQIRSIRY-UHFFFAOYSA-N 378.137 4.369 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)N1CCN(c2ccccc2O)CC1 40098931 OQUOYRPPXWATKT-UHFFFAOYSA-N 387.483 4.337 0 40 GIAB C[C@H](NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1cccc(Cl)c1 40103293 SPNVYNZSPOGTFT-JTQLQIEISA-N 387.288 4.280 0 40 GIAB Clc1cccc(-c2cnc(CN(C[C@H]3CCCO3)C[C@H]3CCCO3)o2)c1 40120158 ZTVKKXPFVHZYAN-QZTJIDSGSA-N 376.884 4.155 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3[nH]c4c(c3c2)CCCC4)CC1 31363313 DSSWGKFRDOOCLR-UHFFFAOYSA-N 381.520 4.270 0 40 GIAB NC(=O)[C@@H](OC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccccc1 21389672 GBHDRHSKDDJGBL-KRWDZBQOSA-N 394.477 4.408 0 40 GIAB COc1cc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc(OC)c1OC 633109 ISYWXYMRLZSIID-UHFFFAOYSA-N 380.322 4.448 0 40 GIAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919489 CIKINHUFTACVTF-WFASDCNBSA-N 392.337 4.094 0 40 GIAB COc1ccc(CNC(=O)[C@H](OC(=O)c2ccco2)c2ccc(Cl)cc2)cc1 1381075 CAIYECXGLYYWAO-LJQANCHMSA-N 399.830 4.156 0 40 GIAB COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1469786 ADHDPLULDYOLCZ-UHFFFAOYSA-N 395.480 4.348 0 40 GIAB aggregator COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1 1554284 YCAACZFPADQMAR-UHFFFAOYSA-N 390.439 4.024 0 40 GIAB CCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 2062804 YEKSRVGONLAIAM-UHFFFAOYSA-N 394.471 4.252 0 40 GIAB CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12 2661728 YEWDAPWVIYVWDC-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB O=C1CS[C@@H](c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 3125664 DFYKNWGQRGOOMI-HNNXBMFYSA-N 396.693 4.450 0 40 GIAB COc1ccc(CN[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 3378856 JUHJUKTXCGETDZ-JOCHJYFZSA-N 376.456 4.173 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)c1ccc(Br)s1 3544148 LTZKKJWEKNFYAH-UHFFFAOYSA-N 380.292 4.066 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)cc1 3548486 MTOMBXYOBXLODD-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CC(C)(C)NC[C@H](O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1 3623546 VJJOKWOJJZKXNV-KRWDZBQOSA-N 393.524 4.011 0 40 GIAB in-man CCCCOc1ccc(C(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 4032925 SUIYHBGSBSUZCX-UHFFFAOYSA-N 392.499 4.296 0 40 GIAB CCCCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccncc1 4161377 SLEKEFMOSPJOSV-IYBDPMFKSA-N 387.553 4.022 0 40 GIAB CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1 4359284 SWDBYFPZUIPCGW-CMDGGOBGSA-N 375.494 4.105 0 40 GIAB COCCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2C)c1C 4501150 FLULPEIKXNDYGQ-UHFFFAOYSA-N 398.532 4.006 0 40 GIAB COc1cccc(CNC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1 4700224 QLZQOEFBWMSOIU-UHFFFAOYSA-N 388.467 4.457 0 40 GIAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)C1 4835757 CEMJQPYYHPGTCL-OAHLLOKOSA-N 398.557 4.346 0 40 GIAB O=C(CSCc1ccccc1)Nc1ccccc1I 4836536 BNGSLCUOCXWWMW-UHFFFAOYSA-N 383.254 4.163 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(N4CCOCC4)c23)CO1 5163227 ANRXBPIZCMEQAK-IBGZPJMESA-N 393.578 4.270 0 40 GIAB COc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1N1CCCC1=O 5440409 BEVUSTLOACWRIA-UHFFFAOYSA-N 378.350 4.093 0 40 GIAB O=C(NC(=S)NNc1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 5446031 QFMYKQKXANDFNY-UHFFFAOYSA-N 379.529 4.374 0 40 GIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccs2)cs1 5636032 NYYQQJKKEZOFDR-UHFFFAOYSA-N 388.470 4.255 0 40 GIAB O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1C(F)(F)F 7056721 YVASKBWNAAZMJI-UHFFFAOYSA-N 384.423 4.497 0 40 GIAB Cc1ccc(CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 7069345 KYRMYCWZAHHKQU-UHFFFAOYSA-N 385.769 4.392 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccc(OC)cc1 7737421 HNLADZFRCDVLNE-JLHYYAGUSA-N 380.396 4.375 0 40 GIAB O=C(COc1cccc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 7892278 ZWPIAHJLCHSBMH-UHFFFAOYSA-N 380.875 4.221 0 40 GIAB O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(I)c1 8110091 VDWYYIKQWKROPU-UHFFFAOYSA-N 397.187 4.032 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(-n3nccc3C)cc2)c(OC)c1 8156527 HZIUTJJNFNWLEN-NRFANRHFSA-N 391.471 4.175 0 40 GIAB Cc1c(C(=O)Nc2nc(-c3ccccn3)cs2)[nH]c2c1C(=O)CC(C)(C)C2 8342272 VRADTXKZTHMYPP-UHFFFAOYSA-N 380.473 4.249 0 40 GIAB CC[C@H](NC(=O)CSc1nc(-c2ccc(OC)cc2)n[nH]1)c1ccc(C)cc1 8480612 PKYHVCGEXKMIBA-SFHVURJKSA-N 396.516 4.148 0 40 GIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)c1 8570751 OWVYLILIVQKWJQ-LICLKQGHSA-N 398.509 4.392 0 40 GIAB CCn1c(S[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)nc2ncccc2c1=O 8769850 LVXJTLJWINZBRE-AWEZNQCLSA-N 395.528 4.472 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCCO3)on1 8830954 ANTLPNMMMXKAAJ-UHFFFAOYSA-N 390.317 4.384 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C)cc1 8867742 DPCHZPZAFMFEJT-HXUWFJFHSA-N 377.440 4.073 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(CC)cc2)cc1 8917198 KYDZTNFSAMDGJZ-CQSZACIVSA-N 381.432 4.104 0 40 GIAB CCOc1cc2c(cc1CSc1nnc(-c3ccccc3)n1C)O[C@@H](C)C2 8921398 FATXPYOHXHMRJS-AWEZNQCLSA-N 381.501 4.497 0 40 GIAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 9426133 XAFKLOWBKJUIRT-UHFFFAOYSA-N 375.881 4.205 0 40 GIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC1CCCC1 11120231 UKJMJPZJJJWYLU-UHFFFAOYSA-N 398.528 4.045 0 40 GIAB COc1cc(NC(=O)[C@H]2C[C@H]2c2ccccc2Cl)ccc1N1CCCC1=O 11447327 CMVDESGLTAMTQJ-HOTGVXAUSA-N 384.863 4.218 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CSCc1ccccc1)c1ccc(Cl)cc1 12530029 ATNJMUZNBFSELT-IBGZPJMESA-N 385.920 4.213 0 40 GIAB CCCN(C(=O)CSc1nncn1-c1cccc(OC)c1)C1=CCCCC1 12588929 WDGZPZGKVZQDJR-UHFFFAOYSA-N 386.521 4.065 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCc1coc(-c2ccc(C)cc2)n1 12757083 ZGFMPWHOSYZFNV-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCc3sccc3C2)c1=S 12792695 LRJGQBOTCPEJEH-UHFFFAOYSA-N 376.938 4.349 0 40 GIAB Cc1cccc(NC(=O)c2ccn(C(=O)Nc3ccc(Cl)c(Cl)c3)n2)n1 13004347 HSOXOTMPPOCYHX-UHFFFAOYSA-N 390.230 4.226 0 40 GIAB Fc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 13213760 XBMPPHPSJCEIJU-FGZHOGPDSA-N 397.413 4.025 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3ccccc3)nc1C)CC2 13690148 YSUQCOUHBYZKFW-UHFFFAOYSA-N 394.496 4.334 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(OC(F)(F)F)cc1 14128787 FDEHEONDEQICAD-MRXNPFEDSA-N 382.382 4.135 0 40 GIAB COc1ccccc1CNC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C 16992448 ASPXSBFOSLAWEM-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB CCc1ccc(OCC(=O)N[C@H](C)c2ccc(OC)cc2)c(Br)c1 19934116 BZJNGTVAPBMELK-CYBMUJFWSA-N 392.293 4.276 0 40 GIAB CC(=O)Nc1sc2c(c1[C@@H](c1cccs1)N1CCOCC1)CCCC2 20192318 UADGQAJSVYKONW-GOSISDBHSA-N 376.547 4.068 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)cc1 20723302 GOIIFUULQPIFPU-KRWDZBQOSA-N 376.416 4.039 0 40 GIAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 22802878 JERKUICKJMJVKB-AWEZNQCLSA-N 388.924 4.330 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2sccc2-n2cccc2)c1C 22888451 GLLONPOLJOOXQW-AWEZNQCLSA-N 384.457 4.115 0 40 GIAB O=C(NC[C@H](c1cccc2ccccc12)N1CCOCC1)c1ccc(Cl)cc1 23106476 OFUQYZABVLRTJO-JOCHJYFZSA-N 394.902 4.297 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 23535649 PHZJTPUDHVYYIN-UHFFFAOYSA-N 385.467 4.028 0 40 GIAB O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(N2C(=O)CCC2=O)cc1 23995108 FZKLOYVOGCWFLD-UHFFFAOYSA-N 379.799 4.366 0 40 GIAB Cc1c(C(=O)Nc2ccnn2Cc2cccc(Cl)c2)cnn1-c1ccccc1 24703353 BRVSEDBSRXWQIY-UHFFFAOYSA-N 391.862 4.331 0 40 GIAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc(F)cc1F 24984267 XNJCPMRFHQNOIV-UHFFFAOYSA-N 388.414 4.077 0 40 GIAB CSc1ncc(Cl)c(C(=O)Nc2ccccc2C(=O)c2ccccc2)n1 27742987 OKOWNMQOOIHKON-UHFFFAOYSA-N 383.860 4.335 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)OC(=O)c3cc(C)nc4onc(C)c34)o2)cc1 28478174 RIUJRSNPPSFGMD-ZDUSSCGKSA-N 378.388 4.116 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)C[C@@H](C)O1 29505204 KTSMKEVFAZCVKE-GASCZTMLSA-N 382.485 4.370 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccco2)C1 32397516 NFGTWYDOMBGFQG-QFBILLFUSA-N 386.517 4.241 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)c1nc2ccccc2nc1N1CCCC1 32642796 BJTSENSCPKHYMK-UHFFFAOYSA-N 396.878 4.453 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)[C@H]1CCCc2ccccc21 32836062 DJYZRAQWXXSCKA-NRFANRHFSA-N 387.483 4.208 0 40 GIAB FC(F)(F)c1ccc(CN2CCCN(c3ncnc4sccc34)CC2)cc1 32853559 NCYSQXPJUYUHHW-UHFFFAOYSA-N 392.450 4.422 0 40 GIAB CC(C)[C@@H](NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 32869469 XDSWKBFGYYXMMU-HSZRJFAPSA-N 394.515 4.181 0 40 GIAB O=C(CCSc1ccc(F)c(F)c1)Nc1ccc(C(=O)N2CCCC2)cc1 32906510 XRPZQBFPPRRGND-UHFFFAOYSA-N 390.455 4.322 0 40 GIAB C[C@H](c1nc2ccccc2n1CC(=O)N1CCCCCC1)N1CCCCCC1 32999849 QJFFKGOVJBHDDG-LJQANCHMSA-N 382.552 4.376 0 40 GIAB C=CCOc1ccc(/C=C2/SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1 35040863 AKCMIKIAPLFUMW-XYGUXCPDSA-N 391.514 4.096 0 40 GIAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1 36442664 IGNNDXVFSRUCQJ-GJZGRUSLSA-N 390.512 4.473 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)Nc1ccccc1N1CCCC1=O 40104193 HHXHMMQGFHKASV-UHFFFAOYSA-N 375.831 4.270 0 40 GIAB Cn1c(-c2cccc(NC(=O)COc3ccccc3F)c2)nc2ccccc21 40155056 JNPTWNXZTIHCOW-UHFFFAOYSA-N 375.403 4.397 0 40 GIAB CCc1nc(N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2cc(C)sc2n1 41090728 PKADTORODJQPRY-MRXNPFEDSA-N 380.473 4.151 0 40 GIAB Cc1cc(CN2CCN(C(=O)Nc3ccccc3Oc3ccccc3)CC2)on1 43348681 XPNQLRWBOMAAEZ-UHFFFAOYSA-N 392.459 4.125 0 40 GIAB COC(=O)c1cc(Cl)c(NC(=O)N2CCc3sccc3[C@@H]2C)cc1OC 48112890 MGZWRKMVCXCQEQ-JTQLQIEISA-N 394.880 4.348 0 40 GIAB CC(C)Cn1ccc2cc(NC(=O)NC[C@H](O)c3ccc(F)c(F)c3)ccc21 58326911 ULVPEIWAVBQXTD-FQEVSTJZSA-N 387.430 4.431 0 40 GIAB CN(C(=O)c1cccc(-n2cc(Br)cn2)c1)C1CCCCCC1 58415376 WOAINRSUBUKVAN-UHFFFAOYSA-N 376.298 4.430 0 40 GIAB O=C(NCCOc1ccccc1-c1ccccc1)C(=O)Nc1cccc(Cl)c1 59417418 IOEDEEABCDAUBX-UHFFFAOYSA-N 394.858 4.141 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C 67236019 CFUIKXATOHRVSQ-UHFFFAOYSA-N 398.532 4.216 0 40 GIAB CCn1ccnc1CN1CCCC[C@H]1Cc1c(C(=O)NC)sc2ccccc12 72370496 VGBXSTUSVVVWST-INIZCTEOSA-N 396.560 4.075 0 40 GIAB COc1ccc(-c2nc3cc(-n4cnnc4)cc(C)c3o2)cc1Br 73639502 NOUORUWHILZAER-UHFFFAOYSA-N 385.221 4.155 0 40 GIAB NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 89866552 OWVZBSHAAKLDKX-KAMYIIQDSA-N 392.842 4.017 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 95482316 KHGRXBHPYNNHLE-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB CCCn1cnc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c3ccccn23)c1 96037977 NIWKUDRWAXEZBH-UHFFFAOYSA-N 393.878 4.191 0 40 GIAB O=C(NCCc1ccncc1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154741 DDMYJJHHSDUVSL-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB COC(=O)/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 100025804 CTZAGNGSAWKNRN-AQTBWJFISA-N 391.464 4.023 0 40 GIAB C[C@H](NC(=O)CC1CCCCC1)c1cc(O)n2nc(-c3cccs3)cc2n1 100730001 NWYZKJNWQGDSJS-ZDUSSCGKSA-N 384.505 4.311 0 40 GIAB CCOc1ccc(-c2[nH]c(C)c(C(=O)OC)c2[C@H]2C(=O)Nc3ccccc32)cc1 101641616 PIASJXOGSDZVRE-IBGZPJMESA-N 390.439 4.259 0 40 GIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 106711261 OINZALWIMRJFRL-AQTBWJFISA-N 396.468 4.150 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)c1C 136533518 JDFHSKAKCLSVOV-OALUTQOASA-N 376.456 4.235 0 40 GIAB OC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1 140684438 IEFVBHIMTDOEHO-XZOQPEGZSA-N 375.537 4.435 0 40 GIAB O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1ccccc1SC(F)F 206712928 HCBSMZUTFMHTQZ-ZDUSSCGKSA-N 391.361 4.484 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2cc(C)c(Br)c(C)c2)cc1 216281383 VOTAJCGVLCSPAA-CQSZACIVSA-N 392.293 4.331 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222713376 FGPURKKRSVBQIK-GOSISDBHSA-N 398.572 4.419 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224457118 QXWSKVHLFWPATD-OAQYLSRUSA-N 398.522 4.480 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1cccc2ccccc12 224634440 SDFKZOLKOGAXIP-UHFFFAOYSA-N 391.467 4.290 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc1C 224648932 WAPFXVUWABJWLH-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225033434 CEDLLGMBWGMOLE-LEWJYISDSA-N 392.528 4.458 0 40 GIAB O=C(c1ccc2c(c1)OCC1(CC1)CO2)N1CCC(Cc2ccccc2)CC1 225366702 WHDWPDIXIBHWDA-UHFFFAOYSA-N 377.484 4.333 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NCc3ccnc(-c4cccs4)c3)c2O1 238849185 JBBRFOKHIBYDOO-UHFFFAOYSA-N 394.496 4.219 0 40 GIAB O=C(Nc1nc2c(s1)CCCC2)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2 390832283 YJRBXDJZISUOMW-KBPBESRZSA-N 384.505 4.023 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(C)c2)c1 408627629 MTIGJKQUZBVOMP-UHFFFAOYSA-N 375.881 4.124 0 40 GIAB Cn1nccc1[C@@H]1OCCC[C@H]1c1nc(-c2cc(F)cc(C(F)(F)F)c2)no1 518349309 CFPUVWZFYZZVGW-UKRRQHHQSA-N 396.344 4.263 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N1CCC[C@@H]1Cn1cnc2ccccc21 534458289 QWCKRMJBZDHBCO-MRXNPFEDSA-N 382.533 4.305 0 40 GIAB Cc1nc(CN2C(=O)CC[C@@]23CCCN(CCc2ccccc2)CC3)cs1 585100548 NCECNUWTKVRNAW-JOCHJYFZSA-N 383.561 4.041 0 40 GIAB CCc1sc(NC(=O)c2c(C3CC3)cnn2C)nc1-c1ncccc1Cl 597720204 OIPXBGGBAVHHNA-UHFFFAOYSA-N 387.896 4.284 0 40 GIAB Cc1noc(C)c1[C@H](C)CNC(=O)N1CCO[C@H](c2cccc(Cl)c2)[C@H]1C 660943900 ZOWXYELJPPUSDM-TVZGQMOCSA-N 391.899 4.220 0 40 GIAB CC(C)N(C)c1ccc(NC(=O)N2CC[C@@H](N(C)c3ccccc3)C2)cc1F 1658337852 JWEDFLHPHCJROL-LJQANCHMSA-N 384.499 4.413 0 40 GIAB Cc1cccc(C)c1OC[C@@H](NC(=O)Nc1ccnc(N(C)C)c1)C(C)(C)C 1674024645 ININWEIWTXMWMU-GOSISDBHSA-N 384.524 4.380 0 40 GIAB Oc1ccc(Br)cc1-c1nc2ncccn2c1Nc1ccccn1 2171245646 BGJCPYHNRWIPFC-UHFFFAOYSA-N 382.221 4.003 0 40 GIAB COC(=O)/C=C\c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12 2362803206 NMBXSXYZZUQPIQ-YVMONPNESA-N 380.238 4.373 0 40 GIAB Cc1cc([C@@H]2CCCN2C(=O)c2cc3c(F)cc(Br)cc3[nH]2)no1 46355775 BIIAVYPWAMPYDS-INIZCTEOSA-N 392.228 4.343 0 40 GIAB O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1C(=O)c1cccs1 32904587 XPQSZTSZYXLZLX-UHFFFAOYSA-N 387.464 4.095 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(O)cc1)S[C@@H](C)C(=O)N2 6679193 FGLBQFVSYJRSIR-KPZWWZAWSA-N 383.448 4.189 0 40 GIAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCCc2ccccc21 10112437 RWCABGXHOQMBTG-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB C[C@@H](O)CNCc1cc(Br)ccc1OCc1ccccc1Cl 8535068 GMFDBVJPPKFKDQ-GFCCVEGCSA-N 384.701 4.152 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 8732491 WXJXVKSZCPGDTQ-LBPRGKRZSA-N 380.227 4.010 0 40 GIAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1ccc(O)cc1 12321537 ADNGVBRPPGTQCI-UHFFFAOYSA-N 381.428 4.078 0 40 GIAB O=C1N/C(=C/c2cc(Br)cs2)C(=O)N1Cc1ccc(Cl)cc1 9263292 AGWLCZZOGGNNPH-AWNIVKPZSA-N 397.681 4.257 0 40 GIAB CCOC(=O)c1cc(Cl)cnc1C1CCN(Cc2cccc(OC)c2)CC1 57773316 AJAYOBDTEPUOCA-UHFFFAOYSA-N 388.895 4.300 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)CCCC1=O 8475188 KNOKQQPDOCSNRQ-UHFFFAOYSA-N 391.254 4.090 0 40 GIAB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1C 103715667 BSGXMRDOEXAXPB-CQSZACIVSA-N 387.277 4.058 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccccc2F)CC1 12563023 FFOKTZSJYIPCRF-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB Cc1cccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1 100426191 XHMKIALTBFFVLL-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)oc1ccccc12 3216104 YBGBJQKGVRRENL-UHFFFAOYSA-N 384.391 4.193 0 40 GIAB O=C1/C(=C/Nc2cccc(Cl)c2)c2ccccc2C(=O)N1c1nccs1 3274172 LQTUKUWRHIWSQF-LFIBNONCSA-N 381.844 4.437 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=S)NC(=O)c1cc(Br)ccc1Cl 3257061 JGGFHXWFBITVJK-TVQRCGJNSA-N 389.746 4.286 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1Cl 28288892 JMEACEKAWLAQID-SFHVURJKSA-N 398.890 4.259 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2ccc(OC)c(OC)c2)cc1 28327456 NJNYUNBXCFWEPC-LJQANCHMSA-N 397.471 4.039 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c([C@H]4CCCO4)nc3c2)c(C)c1 48302563 GCASQOIGTQKYCB-GOSISDBHSA-N 385.489 4.140 0 40 GIAB CCOc1ccc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)cc1OC 12807652 FFTCIUXJKCUHNN-GXDHUFHOSA-N 382.847 4.402 0 40 GIAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1ccccc1C 20611154 CUMAGOPNCDXHSF-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)o2)cc1 3458827 JPBMQGDDWKYFCY-SFHVURJKSA-N 395.484 4.031 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccccc4)nc3C2)c(OC)c1 20102220 PFTBRNFUNVVUPQ-AWEZNQCLSA-N 375.428 4.150 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCc2sccc2C1 12935283 HLUWVXYUXBUMHN-UHFFFAOYSA-N 381.828 4.167 0 40 GIAB Cc1cccc(C)c1OCC(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 27664532 JTEOLBAXLISEKO-HXUWFJFHSA-N 386.923 4.289 0 40 GIAB COC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Oc3ccccc3)c2)n1 62715479 KYAPDXUUGULSRQ-ZHACJKMWSA-N 394.452 4.303 0 40 GIAB O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1 13512942 WLLUFYWNQIDVGU-HXUWFJFHSA-N 386.313 4.099 0 40 GIAB O=C(NCc1cccs1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49581033 CURJKZSMUQLEFV-QGZVFWFLSA-N 378.497 4.070 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@@H]3Oc4ccccc4O[C@H]3C)s2)cc1 5008518 OFOZEGGIGVSUTH-IFXJQAMLSA-N 380.469 4.209 0 40 GIAB CCc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 6168696 NZSDUYGHRAOYMX-GZTJUZNOSA-N 385.261 4.104 0 40 GIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc2ccccc2c1C 8729119 KYAHGEXQNMPVQB-GOSISDBHSA-N 392.480 4.205 0 40 GIAB COc1ccc([C@@H]2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC 4327061 YMTLZDIQSYWFLZ-OAQYLSRUSA-N 392.480 4.047 0 40 GIAB O=C(Cn1c(=O)cnc2ccccc21)OCc1sc2ccccc2c1Cl 21837750 GQGGDMIUMPBPCZ-UHFFFAOYSA-N 384.844 4.008 0 40 GIAB COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1 4518093 GMUUSBYMCHNTCI-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)o2)c1C 5435029 DNSHCCRVZTVWBC-CYBMUJFWSA-N 399.472 4.140 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCCC1 20488443 XZJYMIBFIFGGBH-GOSISDBHSA-N 386.879 4.372 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccccc2F)cc1 8917437 NDGURFGGRXLKSE-MRXNPFEDSA-N 385.395 4.071 0 40 GIAB O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1Cc1ncc(-c2ccccc2)o1 7388578 MKVFEKBRAJCMRS-QHCPKHFHSA-N 387.439 4.015 0 40 GIAB C[C@@H]1C[C@@H](OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C(=O)O1 7394107 HSAJXEHMNJSTSE-MLGOLLRUSA-N 399.493 4.449 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccccc3CC)ccc21 15867627 FMYQHPPUMPCOOJ-UHFFFAOYSA-N 399.516 4.229 0 40 GIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cc1coc2cc3c(cc12)CCC3 7986954 ODMVAMZNJABSCA-LJQANCHMSA-N 391.467 4.153 0 40 GIAB COc1ccccc1NC(=O)CSc1nccn2nc(-c3ccccc3)cc12 16973598 BQQZGYQLMMXQJX-UHFFFAOYSA-N 390.468 4.136 0 40 GIAB C[C@@H](C(=O)NCCCN1CCCC1=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9420115 GDKSZCRCXMBOBL-CQSZACIVSA-N 397.906 4.207 0 40 GIAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCc1ccccc1C 9582492 CXEGTKYFBSTZML-UHFFFAOYSA-N 380.517 4.388 0 40 GIAB Cc1cccc(-c2nc3cc(F)ccc3n2C)c1OCC(=O)N1CCCCCC1 95452515 BTXMYAANWDVYIJ-UHFFFAOYSA-N 395.478 4.469 0 40 GIAB CCOc1cc(C=O)ccc1OCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408600047 SCNOWVYVXXBGQR-UHFFFAOYSA-N 396.468 4.347 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCC3)ccc2Cl)cc1 409382350 SIYNKMKRLIFFMY-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(C)c2C)n1 408541343 CJBFMTBNJDTYKQ-UHFFFAOYSA-N 380.311 4.204 0 40 GIAB O=C(NCC(F)(F)F)c1ccc(CN(Cc2cccc(F)c2)C2CC2)cc1 32770127 IKLHJQITGWREFE-UHFFFAOYSA-N 380.385 4.282 0 40 GIAB O=C1CCCN1c1ccc(C(=O)N2CC3(CCCC3)c3c(F)cccc32)cc1 513377062 KGNMREMHELEWNG-UHFFFAOYSA-N 378.447 4.425 0 40 GIAB CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1 217515223 VKHMARPRNALIAX-UHFFFAOYSA-N 394.537 4.156 0 40 GIAB COCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(Cl)cc2)s1 35310905 OHHSTBDWWFGVKC-UHFFFAOYSA-N 391.855 4.291 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 219380398 FELYAXCDGFWDPA-GOSISDBHSA-N 379.460 4.136 0 40 GIAB O=C(Cc1sc(-c2cccc(Cl)c2)nc1-c1ccccc1)NCCCO 72243432 QWFNUQPIVHEEPO-UHFFFAOYSA-N 386.904 4.172 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@@H](C)COc2ccc(C)cc2)c(C)c1 225642432 LQOTXCFLOYZMSS-INIZCTEOSA-N 386.517 4.234 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)Cc1cccc(Br)c1 225619303 UIVGHCKCWJMLAH-UHFFFAOYSA-N 389.293 4.159 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1 223026102 ZNVSHRBJUYNNOQ-WOJBJXKFSA-N 397.475 4.100 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 224515434 BMZDQAAJBIVTET-HSZRJFAPSA-N 380.532 4.319 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 222953695 VJNNCOVPVGRPQM-PMACEKPBSA-N 377.517 4.040 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)Nc3cc(C)ccc3OC)o2)c(OC)c1 224869431 GIVLKGMZVHFJAX-UHFFFAOYSA-N 396.443 4.247 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225043679 PLEDZMNNKFLCDK-VQTJNVASSA-N 380.532 4.178 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C[C@H](c1ccccc1)O2 226761746 WQVQFSGTZRSRDT-IUODEOHRSA-N 389.238 4.026 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3ccc(F)cc3)o2)c(OC)c1 224873619 BBSSZSFZNYLEEP-CQSZACIVSA-N 398.434 4.308 0 40 GIAB Fc1cccc(F)c1NC(=S)NCc1nc(-c2cccc(Cl)c2)no1 225833292 KMSJLJAKOGGRBL-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB CCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C)n1 225877965 KNPVEAKVTPAPKM-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB CC[S@](=O)[C@@H]1CCC[C@@H](NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 531171924 HOOMISFTRBKMBA-ALQUZDBKSA-N 399.482 4.061 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 222488770 PIOPBSWZLUHOPF-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OC)cc1C(=O)OC 225798070 VCECISDZCDILTN-UHFFFAOYSA-N 379.497 4.288 0 40 GIAB COCc1cccc(NC(=O)CSCc2ccc(Br)cc2)c1 223454793 MYFLDJXNAWMHJD-UHFFFAOYSA-N 380.307 4.467 0 40 GIAB Cc1ccc(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c(C)c1 222830932 VRCKXQOTTYCYKA-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1 95471160 SXWMWFRGHDGCNZ-KRWDZBQOSA-N 398.311 4.183 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099886 WENYPTKXUKJFNX-UHFFFAOYSA-N 389.933 4.487 0 40 GIAB COc1cc(C(F)(F)F)ncc1NC(=O)[C@H](C)c1cn(C)c2ccccc12 682988040 RULZASYRVUSXQH-LLVKDONJSA-N 377.366 4.343 0 40 GIAB CCc1nc(C)c(C(=O)N2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)s1 50578446 SCGYFRHIHXGLGR-UHFFFAOYSA-N 381.501 4.433 0 40 GIAB CC(C)(C)OC(=O)Nc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1 96314280 UGTNATDBXQWSHB-UHFFFAOYSA-N 377.485 4.091 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cc1 1615154498 GNUKROTXCWVOGR-VXKWHMMOSA-N 396.506 4.425 0 40 GIAB C[C@@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(F)cc1 11399721 MDQYUJIRZYAOAH-SNVBAGLBSA-N 386.648 4.498 0 40 GIAB Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cs1 12254269 CTFZZCAKDVUVPY-SFHVURJKSA-N 378.501 4.352 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccc3ncccc3c2)cc1OC 19658075 UMZAMUYRQCXNJT-FQEVSTJZSA-N 391.471 4.028 0 40 GIAB COc1cccc(N2C(=O)/C(=C\Nc3ccc(F)cc3)c3ccccc3C2=O)c1 6373246 JRVCSISGPYKXBD-STZFKDTASA-N 388.398 4.474 0 40 GIAB COc1ccc2c(c1)OCC(CN1CCC[C@H](c3nc4ccccc4n3C)C1)=C2 19715770 NPGJZDBXCCZVLR-IBGZPJMESA-N 389.499 4.237 0 40 GIAB Cc1cc(OC2CCN(C(=O)C3(c4cccs4)CCCC3)CC2)nc(C)n1 390827265 VRNIIDXXTULDSI-UHFFFAOYSA-N 385.533 4.037 0 40 GIAB COc1ccc(-c2nc(S)c3c(n2)Oc2ccc(C)cc2C3)c(OC)c1OC 2691570 OEBSSURXNNVJRC-UHFFFAOYSA-N 396.468 4.463 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccc(Cl)cc3Cl)c(=O)[nH]c2c1 4032832 ZZXXLRWQMYOMCY-UHFFFAOYSA-N 375.255 4.116 0 40 GIAB COc1cc(Nc2ccc(NC(=O)Nc3ccccc3OC)cc2)nc(C)n1 12225794 LYUFCJDYDVFKEV-UHFFFAOYSA-N 379.420 4.190 0 40 GIAB Cn1cc(-c2noc(C3CCC3)n2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775967631 YQQNMMYQQLUELR-UHFFFAOYSA-N 396.466 4.376 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(OCC(=O)N(C)C)cc1 40104839 SWVPVBJCASQZMG-AWEZNQCLSA-N 389.883 4.032 0 40 GIAB Cc1nc2cc(C(=O)N3CCn4c3nc3ccccc34)ccc2n1-c1ccccc1 30660701 MKRQVQPHXZPDFS-UHFFFAOYSA-N 393.450 4.344 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2C)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 40485012 HJQCQQWJOCPJOL-GOSISDBHSA-N 397.841 4.307 0 40 GIAB CCCCn1c(=O)c(C(=O)Nc2nc3ccccc3s2)c(O)c2ccccc21 100702698 JRZXLRLSSSDVJZ-UHFFFAOYSA-N 393.468 4.369 0 40 GIAB Cc1nn2c(nc(NCCCN3CCCCCC3=O)c3ccccc32)c1Cl 32837528 NQHRWMNEVSDBEK-UHFFFAOYSA-N 385.899 4.049 0 40 GIAB COc1cc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cc(OC)c1OC 907864 DAHGLUVZHUHCDH-UHFFFAOYSA-N 384.432 4.464 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 12062937 QUFFOXZBRIWKSS-FMIVXFBMSA-N 383.498 4.491 0 40 GIAB COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(Br)cc3)noc1-2 2466046 SCYMNQASDFCSMV-UHFFFAOYSA-N 399.244 4.464 0 40 GIAB Cc1[nH]c(C(=O)NC[C@@H](Nc2ccccc2)C(C)C)c(C)c1C(=O)OC(C)C 32902244 BHTYTCQZFTUQRA-GOSISDBHSA-N 385.508 4.063 0 40 GIAB Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)no1 4881230 CTZAUDWKHNRIHC-UHFFFAOYSA-N 379.247 4.404 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(Br)cc3)n2)cc1 7720456 YDMWSBQNISURIL-UHFFFAOYSA-N 386.249 4.080 0 40 GIAB COc1ccccc1N1C[C@H](C(=O)Oc2ccccc2-c2ccccc2)CC1=O 7929023 ZIWUXBDBAXAHTP-GOSISDBHSA-N 387.435 4.321 0 40 GIAB O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Br)c(Cl)c1 7939905 IZPGEHXSDSBCTF-RMKNXTFCSA-N 394.652 4.298 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101614462 WQBGYEHHLWDJIU-JHEVNIALSA-N 377.838 4.195 0 40 GIAB CC[C@@H](C(=O)NC1CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57291866 VEQGNGFCKIMJQN-IBGZPJMESA-N 397.485 4.055 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 9062878 WDDFMIFUOCRWIB-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB COc1ccccc1NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O 937800 UCPYFXKWPJPVTA-UHFFFAOYSA-N 391.379 4.079 0 40 GIAB CCNc1nc(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)nc2ccccc12 24504276 CLVPBSNVFCUTMC-CRAIPNDOSA-N 384.549 4.335 0 40 GIAB CC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1 59120584 JKNRJVPXXOKYAE-UHFFFAOYSA-N 380.366 4.479 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1OCc1ccc(F)cc1 1383952 OBNOMYSRPUFKBN-BBITVKMKSA-N 399.421 4.150 0 40 GIAB COc1ccc(OCCCSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1 12520000 XQTXUHKUKIDXSV-IBGZPJMESA-N 376.522 4.249 0 40 GIAB COc1ccc(F)cc1[C@@H](C)N[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 56183919 OCDQSHAZTSBSPS-MNOVXSKESA-N 375.469 4.161 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)c1cccc(NC(=O)[C@H]2CCCO2)c1 26096095 VLPCLJUFDQKDTJ-GOSISDBHSA-N 395.846 4.258 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 3270213 FNXMXNNSCMIFAY-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21 12601332 DEJORUNXDLBBIO-CQSZACIVSA-N 392.484 4.046 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1 1924394 ZPTVVDIYJJEKNM-UHFFFAOYSA-N 390.468 4.124 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c1 1961440 PUIUDJFPGXTRTB-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB Cc1c(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)oc2ccc(F)cc12 12604389 BYAYSBCITKQNCS-GOSISDBHSA-N 381.382 4.272 0 40 GIAB CNC(=O)c1cccc(NC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1C 48289246 GSKKSRPBTLMIMT-UHFFFAOYSA-N 383.448 4.178 0 40 GIAB CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C 2332829 KAIBCJOELXAENF-UHFFFAOYSA-N 379.504 4.127 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cn2ccccc2n1 12771184 NSACHWWIOFTLCU-UHFFFAOYSA-N 377.469 4.247 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cccnc1-n1cccn1 25012581 NIKIEGBHYWHNMC-UHFFFAOYSA-N 393.447 4.014 0 40 GIAB CCN(CC)CCNc1nc(SC)nc2sc3c(c12)C[C@@](C)(CC)OC3 2418450 FVUFULVRAYSFFQ-LJQANCHMSA-N 394.610 4.408 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1OC 12763310 MOXUUTOPJFMMDX-UHFFFAOYSA-N 379.372 4.061 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N(c2ccccc2)C(C)C)cc1OC 48324371 HMXGKMUDGQDCRK-FQEVSTJZSA-N 382.504 4.282 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)C2CC2)cc1 12856050 UAGWVLRZQXRQJH-CYBMUJFWSA-N 379.485 4.478 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccs1 12910377 ZWQSJQQYPACBML-ZDUSSCGKSA-N 376.909 4.131 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](NC(=O)Cc1cccs1)c1ccccc1 3614991 KNRNRFNLYBQXRC-OAQYLSRUSA-N 378.497 4.404 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(C(=O)Nc2ccccc2)cc1 13056912 COFORCZGLWIMGP-UHFFFAOYSA-N 391.446 4.149 0 40 GIAB CC(C)CCC[C@@H](C)NC(=O)CCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 4042938 OBCWVGWBNHQUML-QHAWAJNXSA-N 394.600 4.295 0 40 GIAB biogenic CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 4109474 ZNOMCIIDMLNICH-UHFFFAOYSA-N 385.895 4.041 0 40 GIAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21 4122992 UJLKMMVEFCGRNI-DEOSSOPVSA-N 388.467 4.085 0 40 GIAB CCN1c2ccc(C(=O)Nc3cccc(F)c3)cc2-c2ccccc2S1(=O)=O 64762091 CGFBXOMNXHWJMG-UHFFFAOYSA-N 396.443 4.274 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)NCc1ccccc1Cn1ccnc1 69615266 LFCZRUITHAATQW-UHFFFAOYSA-N 384.867 4.224 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CCN1CCOCC1 13730496 JQDSRGGCWJALMG-OAHLLOKOSA-N 386.323 4.102 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)c3ccccc3C)cc2c1 13778907 PRBLJISCBTZIJJ-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O 5234857 KLSPBDXCKQKPTA-UHFFFAOYSA-N 388.261 4.274 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)cc1F 69737555 JGZYHWIKTIWDSW-UWVGGRQHSA-N 394.472 4.012 0 40 GIAB Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(F)cc1 6532532 UYJNAHTUAUITJF-UHFFFAOYSA-N 383.477 4.214 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 6560383 OUCGZVKRUWQOFJ-AWEZNQCLSA-N 380.444 4.265 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(C2SCCS2)cc1 5704764 BNQPYIDKNVYMJA-KRWDZBQOSA-N 388.558 4.325 0 40 GIAB COc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1 4933941 ICZDVUXDSXJQIU-UHFFFAOYSA-N 389.527 4.403 0 40 GIAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 7131225 SWCXMIRRXQRCIR-QGZVFWFLSA-N 385.197 4.239 0 40 GIAB C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc(NC(=O)c2ccncc2)cc1 70872646 VOSVWEOXEUQULV-INIZCTEOSA-N 398.466 4.235 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(C(C)(C)C)cc3)CC2=O)cc1 408656958 HYQHDHTXDBXGNA-MRXNPFEDSA-N 381.472 4.341 0 40 GIAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)N3CCC(C)CC3)s2)cc1 7654186 ABGBZOMVBYGSEU-CQSZACIVSA-N 376.551 4.329 0 40 GIAB CCOc1cc(C(=O)Nc2ccccc2C)ccc1OCC(=O)N1CCCCC1 16028995 GPERGCOKUTZSDT-UHFFFAOYSA-N 396.487 4.037 0 40 GIAB CCCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccc(C)cc3nc21 8968532 ZBWRDUIEXXCCNT-UHFFFAOYSA-N 394.500 4.494 0 40 GIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)Cc1coc2cc3c(cc12)CCC3 7986955 ODMVAMZNJABSCA-IBGZPJMESA-N 391.467 4.153 0 40 GIAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)CC(C)C)cc1 9267168 INOAEFSXGBJKOE-UHFFFAOYSA-N 378.472 4.144 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)NCCc1c[nH]c2ccc(Cl)cc12 9420013 CLIXRPNOMUXBPO-UHFFFAOYSA-N 394.862 4.163 0 40 GIAB O=C(c1cc(F)c(F)c(F)c1F)N1CCC(c2nc3ccccc3[nH]2)CC1 84585190 XYGRUWUNYJIDJJ-UHFFFAOYSA-N 377.341 4.139 0 40 GIAB Cc1cccc(Cn2cc(Br)c(NC(=O)c3ccc(F)cc3)n2)c1 28228882 CADASZLSJAATDH-UHFFFAOYSA-N 388.240 4.394 0 40 GIAB CCN1Cc2c(-c3ccccc3)ncn2[C@@]2(CCCN(Cc3cccs3)C2)C1 306134900 OBBPOBKWEQMRPP-QHCPKHFHSA-N 392.572 4.438 0 40 GIAB COc1cccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1OC 408977105 VCZPGYGNIOSWLJ-MRXNPFEDSA-N 399.497 4.140 0 40 GIAB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccco4)nc3C)n2)cc1 32103139 BDYSRZDHUSJAKK-UHFFFAOYSA-N 382.401 4.022 0 40 GIAB O=C(NC1CC1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 32093124 VPLOKZGJSWIYQQ-JOCHJYFZSA-N 388.511 4.408 0 40 GIAB Cc1cnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)s1 36354540 JKTWWWREYGEOJO-ZWKOTPCHSA-N 377.469 4.001 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)Cc2cccc(Br)c2)c1 72068576 AAUDVFCFNROSPS-UHFFFAOYSA-N 382.641 4.070 0 40 GIAB O=C(Nc1nnc([S@](=O)Cc2ccccc2)s1)c1cccc2ccccc12 72238644 XMCKIMCCSXEJLL-MHZLTWQESA-N 393.493 4.251 0 40 GIAB COc1cccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)c1 72349468 WCUUJIVXQNRXOI-LJQANCHMSA-N 387.483 4.101 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1cccc(Br)c1 39963247 HVRDAXXVZWOKEA-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 30537553 QVXVHNUKQUBMHN-IBGZPJMESA-N 393.314 4.105 0 40 GIAB C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@@H]1CCCC[C@H]1C 36416348 HWBFZRFLNVYRDS-WCABBAIRSA-N 393.698 4.282 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CSCc1ccc(F)cc1 219262717 RKWWFVIFEHEFBX-SFHVURJKSA-N 389.492 4.486 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872964 LWRAKJHFCNVDKD-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB Cc1ccc(CN2CCC(C(=O)N[C@@H](C)COc3ccc(C)cc3)CC2)cc1 44852859 MCTOMHDNJBEIPG-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225010158 YTFLHKQLQQBMFF-PMACEKPBSA-N 396.531 4.014 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(SCC(C)C)s1 222908820 UHWYJZDROMCLPO-AWEZNQCLSA-N 381.523 4.091 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 224247598 AQPASOXSSFKAMM-CYBMUJFWSA-N 387.863 4.411 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCCN3CCCCC3)cc2)CCC[C@H](C)C1 225636397 FMZGUASSJJPGDG-WMZHIEFXSA-N 388.552 4.475 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225056953 UZRRIQUOWZGWBA-VQTJNVASSA-N 380.532 4.260 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 225264936 BCQNXQZBRVDCCD-LBPRGKRZSA-N 384.423 4.468 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCCCN1CCCc2ccccc21 223004818 RUPFVEMNGZSJSL-QHCPKHFHSA-N 380.532 4.420 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](C)C(=O)NCC(C)C 224112201 NEIIQJIOZAODBU-LJQANCHMSA-N 398.572 4.277 0 40 GIAB CC[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(OC)c(C)c1 225016846 WWEKGSCXPZHOEI-JOCHJYFZSA-N 380.532 4.483 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2)c1 225303366 HECHYLWVCBKHAD-UHFFFAOYSA-N 394.949 4.346 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225033484 CEDLLGMBWGMOLE-SFTDATJTSA-N 392.528 4.458 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 222958444 BIJZHWKTKRFMJG-UXHICEINSA-N 380.517 4.297 0 40 GIAB Cc1ccc2nc(C3CN(C(=O)COc4ccc(Cl)cc4Cl)C3)[nH]c2c1 77190833 CSLSVQCNTAYYJX-UHFFFAOYSA-N 390.270 4.183 0 40 GIAB Cc1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1N1CCCC1=O 225462250 KVEXRVFFHWEIBN-IBGZPJMESA-N 379.529 4.486 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)Cc3cccc(Br)c3)ccc21 225128029 LNECNOULNLECEC-UHFFFAOYSA-N 391.290 4.027 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1ccc2c(c1)OCCCO2 96230834 ISVXGFQEYZQSEO-LJQANCHMSA-N 392.455 4.145 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3cnc(NCc4ccccc4)nc3)cn2C)cn1 96266348 QMOVWCVMMZVUCC-UHFFFAOYSA-N 398.470 4.050 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@H]1c1cccc(N2CC3(CCCCC3)OC2=O)n1 257257450 KPOZRFQNHQZKNB-QGZVFWFLSA-N 385.508 4.451 0 40 GIAB COc1ccccc1-n1c(SCc2c(C)noc2C)nc2ccsc2c1=O 90610260 MXTXEVIOADIKNL-UHFFFAOYSA-N 399.497 4.353 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CCCSC[C@@H]1CN1CCCC1 90609024 KTRUCMDWVBWEDM-AWEZNQCLSA-N 387.471 4.141 0 40 GIAB CC1(C)C[C@@H](c2nc(-c3ccc(C(=O)NC4CC4)cc3)no2)c2ccccc2O1 643100428 OHRLYUHSPKPEJX-GOSISDBHSA-N 389.455 4.322 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cscc2C(F)(F)F)C1 585114068 UIOOURWUCAJCKV-LBPRGKRZSA-N 382.407 4.258 0 40 GIAB COc1ccc(Br)c(C(=O)OCc2cc(Cl)c3c(c2)OCO3)c1 5279902 UTDJLPGAYGWJQV-UHFFFAOYSA-N 399.624 4.197 0 40 GIAB COc1cccc(NC(=S)N2CCC[C@@H](c3nc4ccc(C)cc4[nH]3)C2)c1 5988495 NJVKGUACOGWIJZ-OAHLLOKOSA-N 380.517 4.456 0 40 GIAB Cc1cnc(-c2nc(C3CCN(Cc4ccc(Cl)c(F)c4)CC3)no2)cn1 12337380 HQMGANGBRPIKRC-UHFFFAOYSA-N 387.846 4.007 0 40 GIAB O=S(=O)(NCCSCc1ccccc1F)c1cc(Cl)ccc1Cl 13676468 JJNMOYRTJMZTTF-UHFFFAOYSA-N 394.320 4.344 0 40 GIAB CC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713103 CKBGMBYAXCZREJ-NRFANRHFSA-N 396.512 4.332 0 40 GIAB OCCN(CCO)c1cc(/C=C/c2cccc3ccccc23)nc2ccccc12 17110345 GKEOPYUPGSLKFP-OUKQBFOZSA-N 384.479 4.349 0 40 GIAB CC(C)n1cnc(S(=O)(=O)N2CCCC[C@@H](c3ccc(Cl)cc3)C2)c1 225658736 QMRDYAIRANSAAM-MRXNPFEDSA-N 381.929 4.076 0 40 GIAB COc1cccc([C@@H](O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)c1 12188030 YSYHRHLDWNSUKY-QFIPXVFZSA-N 379.500 4.286 0 40 GIAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CC(C)C)C4)cc1OC 13727334 HBBBKTLFPSKYJT-UHFFFAOYSA-N 395.455 4.285 0 40 GIAB biogenic CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccnc1Sc1ccccc1 24663350 FDRNYIRBHJDWKM-INIZCTEOSA-N 392.480 4.145 0 40 GIAB CCC(CC)c1nnc(NC(=O)CCCc2nnc(-c3ccccc3)o2)s1 32626024 MSQLCYHAXRZPCJ-UHFFFAOYSA-N 385.493 4.453 0 40 GIAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cncs3)CC2)cc(C)c1Cl 2037912060 FBUSAPUXONNHPD-LJQANCHMSA-N 380.941 4.209 0 40 GIAB CN(C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(F)cc(F)cc2s1 5121739 MMVDZFJJORRQFU-CMDGGOBGSA-N 387.455 4.183 0 40 GIAB C[C@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)C1 9784838 IAVHLBUNUOHLDX-LBPRGKRZSA-N 392.912 4.242 0 40 GIAB CCCCC(=O)NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F 12419548 RZITYWKRPWBSJN-UHFFFAOYSA-N 377.716 4.274 0 40 GIAB Cc1cccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)c1C 17135629 YMMNTCPGQWXIMT-UHFFFAOYSA-N 375.472 4.469 0 40 GIAB Cc1cc(CN2CCC(CNC(=O)c3ccc(OC(C)C)cc3)CC2)c(C)o1 43972609 DEBZBUCMHPQQKE-UHFFFAOYSA-N 384.520 4.326 0 40 GIAB O=C(c1ccccc1Br)N1CCN=C1SCc1ccccc1 4119812 IYXYIJCYRGZTGS-UHFFFAOYSA-N 375.291 4.194 0 40 GIAB NS(=O)(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 101927805 BWGYSXPZMDEDHQ-UHFFFAOYSA-N 384.404 4.143 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cc(C2CC2)nn1C(C)(C)C 40131778 NJNAPNYIWUFMMO-CQSZACIVSA-N 382.508 4.296 0 40 GIAB O=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2cc(F)ccc2F)s1 40139822 KZIHTVJUKVOKQA-ZROIWOOFSA-N 391.830 4.483 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2cccnc2)ccc1OCC(C)C 40287980 WQLCZBVANKMLIS-QGZVFWFLSA-N 392.459 4.434 0 40 GIAB COc1cc([C@@H]2C=C(c3ccccc3Cl)Nc3ncnn32)cc(OC)c1OC 101033316 XNFNGKDJBFCDLW-INIZCTEOSA-N 398.850 4.013 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)c1C 907385 QNWKMDHFKUGZAL-SZNDQCEHSA-N 382.533 4.394 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCCCC4)o3)cc2c1C 1223312 WPANUQKHXSDZCY-UHFFFAOYSA-N 384.505 4.329 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 1513342 DCTJFCSKTLGNSZ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(=O)OCC)cc2)cc1 1697923 JMDVFPIEPLKQCX-UHFFFAOYSA-N 388.376 4.401 0 40 GIAB C[C@H]1CN(Cc2ccccc2)CCN1C(=O)Nc1cccc(N2CCCCC2)c1 79015172 AGXWPOJOEJOMMK-FQEVSTJZSA-N 392.547 4.415 0 40 GIAB Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](OC(=O)C1CCCCC1)C(=O)N2 3195707 FTLYWHZBTFRLOD-QFIPXVFZSA-N 376.456 4.234 0 40 GIAB C[C@@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC(=O)[C@@H]2O 4962070 PGGRKBVFTNNQNV-LXSVZHCRSA-N 390.479 4.302 0 40 GIAB CCCC(=O)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 6593150 PYWNIYAXSHZTNY-UHFFFAOYSA-N 386.502 4.161 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1 6971177 BFEWIYKNSZSVCN-LDADJPATSA-N 381.794 4.367 0 40 GIAB CCN(CC(=O)Nc1ccc2c(c1)CCC2)CC(=O)Nc1cc(Cl)ccc1C 7669966 LJWPIDYORLCLPW-UHFFFAOYSA-N 399.922 4.036 0 40 GIAB Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)C[C@@H](c1ccccc1O)C2 10157235 OLLSDFAOOSORGI-ZDUSSCGKSA-N 375.453 4.409 0 40 GIAB O=C(c1ccccc1F)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1 713103 UJJOROQKXPSMLZ-INIZCTEOSA-N 386.732 4.089 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2F)cs1 42292066 DNKQEPRRMRRWKF-UHFFFAOYSA-N 393.827 4.271 0 40 GIAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccccc1 824814 WWHKPAKQDBMWDQ-HXUWFJFHSA-N 386.476 4.466 0 40 GIAB O=C(Nc1ccccc1SC(F)F)c1cccc(NC(=O)[C@@H]2CCCO2)c1 22964073 SDYIZXSUFDMLNR-HNNXBMFYSA-N 392.427 4.371 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(F)cc1F 23194567 BMCZVYCNUQWSFC-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB Cc1cccc(OC[C@H](O)CSc2nc(NC3CC3)c3ccccc3n2)c1 23401464 NGWJIPIMQPRXHG-INIZCTEOSA-N 381.501 4.045 0 40 GIAB COC(=O)c1cc(Cl)c(NC(=O)Nc2c(C)nn(C(C)C)c2C)cc1OC 47526087 JJYSHVLFAQZCTO-UHFFFAOYSA-N 394.859 4.173 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CSC(C)C)ccc2C)c1 24566547 FAGDPUYHWSRSBX-UHFFFAOYSA-N 392.546 4.184 0 40 GIAB CC(C)Oc1ccc(-c2nc(C(=O)N[C@H]3CCO[C@@H](C4CC4)C3)cs2)cc1 97142662 WQEILGQDNORANM-QFBILLFUSA-N 386.517 4.285 0 40 GIAB COc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 3230058 BQKVNYXSZXNJSS-VQHVLOKHSA-N 393.361 4.218 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1 3217354 ONXFMUSLMNKDGU-UHFFFAOYSA-N 382.243 4.333 0 40 GIAB Cc1cc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c2c(C)noc2n1 57130208 COICGFNAMOUTHF-UHFFFAOYSA-N 380.835 4.173 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N2CCC[C@H]2c2ccccc2)cc1 12601645 XJOVVLNYIYQFEJ-FQEVSTJZSA-N 393.512 4.337 0 40 GIAB CC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c1 57313182 CUTZJSFFDMVTFR-UHFFFAOYSA-N 376.250 4.448 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)c(OC)c1 12620997 JXMMNZWVRTWUBX-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB CCOc1ccccc1N[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 101277179 ZXBWAPKICPOPHM-OAHLLOKOSA-N 379.243 4.136 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nnc(-c4ccco4)o3)c12 57869737 RVNQPUBJBZJSAS-UHFFFAOYSA-N 387.355 4.094 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2sc(-c3ccccn3)nc2C)cc1 22285383 FHWRPYVTGXJHGU-GOSISDBHSA-N 379.485 4.499 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cnn(-c4ccccc4)c3)n2)C1 22295431 DPSBJBIVVFTDOI-HZPDHXFCSA-N 395.532 4.059 0 40 GIAB CCCOc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c1 27747562 RIRZJJGUDSJJJA-QHCPKHFHSA-N 396.531 4.441 0 40 GIAB biogenic CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O 27819167 WGPNCHSXRFMHEZ-UHFFFAOYSA-N 397.884 4.001 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cncc(Br)c1 12777799 AFSXTDYWAVLSTR-UHFFFAOYSA-N 392.253 4.283 0 40 GIAB COc1ccc(N(Cc2cccc(F)c2)S(=O)(=O)c2cccs2)cc1 12770973 MBCHVBLIEHDVQN-UHFFFAOYSA-N 377.462 4.291 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)OCc3csc(-c4ccccc4)n3)CC2=O)cc1 28808336 ZDNNCBIQAZRLPK-QGZVFWFLSA-N 392.480 4.215 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)N[C@H](C)CCCC(C)C)CC2)c(F)c1 26181965 DVFGHUWMDWJSGC-MRXNPFEDSA-N 377.504 4.075 0 40 GIAB COc1cc(NC(=O)/C=C/c2cc3cccc(OC)c3o2)cc(OC)c1OC 8728933 XSUKFQGZSUQLNQ-CMDGGOBGSA-N 383.400 4.119 0 40 GIAB O=C(COc1ccc(F)cc1F)Nc1ccc2c(c1)OC1(CCCCC1)O2 12985826 ZOIGUFFZWQXWDB-UHFFFAOYSA-N 375.371 4.414 0 40 GIAB O=C(CSc1ccccc1C(=O)O)N[C@@H](c1ccccc1)c1cccs1 12937358 XAGKDLSQTFANFG-IBGZPJMESA-N 383.494 4.444 0 40 GIAB CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc1 4065707 SAEUBIWWOKBJEO-HXUWFJFHSA-N 386.492 4.369 0 40 GIAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(-c2ccccc2)cc1 4070924 HYRJBGYMKQIZRY-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB COc1ccc([C@@H](CNC(=O)COc2cc(C)cc(C)c2)N2CCCCC2)cc1 8613316 WWNKHHINVBSDIR-HSZRJFAPSA-N 396.531 4.034 0 40 GIAB Cc1ccc2c(c1)[C@]1(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2C 13810002 VYRBJVIPSJWHAI-RDGATRHJSA-N 395.462 4.368 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N1CCN(Cc2cccs2)CC1 14067922 FERRVMNCUYSYAC-UHFFFAOYSA-N 392.524 4.138 0 40 GIAB CN(CCOC(=O)COc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4554359 AJFATWSSGIGXOX-UHFFFAOYSA-N 377.912 4.163 0 40 GIAB O=c1c2ccccc2n2c(-c3ccccc3F)nnc2n1Cc1ccc(F)cc1 6781197 NETXLLDNUZKVGX-UHFFFAOYSA-N 388.377 4.038 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC(F)(F)F 4836047 KODUZBYCRWWFMX-UHFFFAOYSA-N 385.367 4.285 0 40 GIAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1ccccc1F 4986588 CJTIYXQEHKRUNN-UHFFFAOYSA-N 387.414 4.322 0 40 GIAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N[C@H](C)c1ccccc1 67350032 BNHPDTGYTWCYDY-CYBMUJFWSA-N 380.473 4.045 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cccc(OCc3csc(C)n3)c2)cc1 16200213 LQPQVEDWURISKC-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)c1ccc2c(c1)-c1ccccc1C2 16277569 VRRFRHBJXJSZKF-UHFFFAOYSA-N 386.382 4.097 0 40 GIAB Cc1c(C)n(-c2nccs2)c2ncn3nc(-c4ccccc4Cl)nc3c12 9305598 RWYHUCZHXFBRGL-UHFFFAOYSA-N 380.864 4.462 0 40 GIAB CCc1ccc2nc(NC(=O)[C@H]3CCCN3C(=O)C3CCCCC3)sc2c1 71851810 XEIVYBPFQZYADG-QGZVFWFLSA-N 385.533 4.369 0 40 GIAB COc1ccc(CN2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1 19927137 PVYDZUDMYGIZBK-KRWDZBQOSA-N 378.291 4.232 0 40 GIAB Cc1ccc(OCCn2c(=N)n(Cc3ccccc3F)c3ccccc32)cc1 19900378 JCMGXLZFAIKXJH-UHFFFAOYSA-N 375.447 4.497 0 40 GIAB CCc1nc([C@H]2CCCN(C(=O)Nc3ncc(-c4ccccc4)s3)C2)no1 83830399 FSYWMSFPEDZLNI-AWEZNQCLSA-N 383.477 4.167 0 40 GIAB Cc1cccc(NC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 26780054 GLUFZFHZAAAGCN-UHFFFAOYSA-N 393.896 4.077 0 40 GIAB COc1ccc(-c2cnc3n2C[C@@H]2CN(Cc4ccc(F)cc4)C[C@@H]2C3)cc1 306136526 PVZCCAZHIHVDPR-OALUTQOASA-N 377.463 4.002 0 40 GIAB O=C(c1ccccc1)[C@H]([C@@H](Nc1ccccc1)c1ccccc1)N1CCOCC1 31962138 MCYZFIBTHIHJGW-ZEQRLZLVSA-N 386.495 4.424 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)c1 216033131 CNEMXUISNJTJFO-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCCCCC(=O)NC(=S)/N=c1/[nH]c2c(Cl)c(Cl)ccc2s1 32126749 XMNMNKCLZKEMHJ-UHFFFAOYSA-N 376.334 4.418 0 40 GIAB O=C(Cc1nsc2ccccc12)N[C@H]1c2ccccc2CC12CCOCC2 563002337 OZOJJDOYJLRHJT-NRFANRHFSA-N 378.497 4.049 0 40 GIAB COc1cc([C@H](C)NC(=O)c2ccc(NC(C)=O)cc2)ccc1OCC(C)C 40087562 CQCJUTKXRBMCSF-HNNXBMFYSA-N 384.476 4.179 0 40 GIAB CCN(c1ccc2sc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(C)cc1 40350790 NYQSFWAYPVUVTO-UHFFFAOYSA-N 375.471 4.123 0 40 GIAB COc1ccc(CCC(=O)NCc2cccc(CN3CCCCC3)c2)cc1C 224699761 RYZBGMPANYAENN-UHFFFAOYSA-N 380.532 4.239 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2ccc(C)cc2)cc1C(C)C 223313141 MEEQJWPYELGSQG-KRWDZBQOSA-N 391.533 4.181 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225638249 DTRQESBZCSHABD-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2cc(C)nc(-c3ccc(Cl)cc3)n2)cc1 49006979 NAMTZZDXRYXRLY-UHFFFAOYSA-N 395.846 4.326 0 40 GIAB COc1ccc(/C=C/C(=O)NCC[C@H](O)c2cccc3ccccc23)cc1OC 77117175 SPXJAYRMPOIZCY-KONDSOJQSA-N 391.467 4.110 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 223604605 WPWRIPGDMHRUTI-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)C1 45887567 PFGWWSZGESVRNI-CYBMUJFWSA-N 398.846 4.291 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)c(C)n1 225864721 MTMRUEGGESLXCG-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB COc1cccc(CN2CCC[C@@]3(CCN(C(=O)NC4CCCCC4)C3)C2)c1 96215706 PHPWCYZUMYYRTL-HSZRJFAPSA-N 385.552 4.025 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)c1 247505863 RMJCSAXLYAXDGY-KIHPVRBWSA-N 380.532 4.019 0 40 GIAB c1ccc(OC[C@@H]2CCCO2)c(CN2[C@H]3CC[C@H]2c2cnc(C4CC4)nc2C3)c1 248012853 JMMHCCGJAGNAMZ-IPJJNNNSSA-N 391.515 4.174 0 40 GIAB CC(C)CC(=O)N1CCC[C@H]1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1 257212895 CFJQZQVLHCVIMV-NRFANRHFSA-N 398.478 4.414 0 40 GIAB C[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)NCc1cc(F)cc(F)c1 253401591 NITLNDBHODHOEE-JTQLQIEISA-N 392.789 4.257 0 40 GIAB biogenic,in-vitro Cc1nc(C)c(CC(=O)N2C[C@H]3[C@@H](Oc4ccc(Cl)cc4)CC[C@H]3C2)s1 257291426 QGXGTYIGGWMDFW-QGTPRVQTSA-N 390.936 4.272 0 40 GIAB Cc1cc(CN(Cc2ccncc2)[C@H]2CCCN(Cc3ccccc3)C2)ccn1 621297483 PKMOWTIKSXJDLK-VWLOTQADSA-N 386.543 4.452 0 40 GIAB Cc1[nH]c2c(C)cccc2c1CC(=O)N(CCN(C)C)Cc1ccc(F)cc1 12238120 RRXAJHMLJOGGRH-UHFFFAOYSA-N 381.495 4.057 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)c2ccccc2)ccc1C 13670499 KXHPJUHREFREGL-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCC(C)C)cc(C)c1Cl 13684216 JRSWIUCHHFVMAZ-UHFFFAOYSA-N 388.895 4.360 0 40 GIAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(C)cc1)S(C)(=O)=O 13713095 BMCBFUBKJUYFDA-OAQYLSRUSA-N 396.512 4.332 0 40 GIAB CCOc1ccccc1OCCCC(=O)Nc1ccc2c(C)cc(=O)oc2c1 14095430 ZJZLFKOKKQAPRO-UHFFFAOYSA-N 381.428 4.298 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)N1CCCCC1 14903959 LPPFBEGNNKRJJV-UKTHLTGXSA-N 399.299 4.042 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc(OC)c1O 15109991 OZFVOBGHRJEKBV-CYBMUJFWSA-N 397.456 4.084 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19498463 QUMAKOVTXJMSSU-XMMPIXPASA-N 378.516 4.049 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)Nc3nc(-c4ccccn4)cs3)n2)c1 19656230 WTEPQCCKVLYKLJ-UHFFFAOYSA-N 391.456 4.135 0 40 GIAB Cn1c([C@@H]2CCCN(C(=O)C(C)(C)c3cccc(F)c3)C2)nc2ccccc21 19718516 WFEXVMNIZBMLFI-MRXNPFEDSA-N 379.479 4.396 0 40 GIAB C[C@@H](NC(=O)CC1CCN(C(=O)C2(c3ccccc3)CCCC2)CC1)C1CC1 19748321 NGNPFWGQPBZVAB-GOSISDBHSA-N 382.548 4.042 0 40 GIAB COc1cc(/C=C/C(=O)OCc2cn3cc(C)ccc3n2)ccc1OC(F)F 8459425 ZQULKSJHUSDFLH-VMPITWQZSA-N 388.370 4.009 0 40 GIAB C[C@@H](SC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2711460 XRJKAOVBPWYOQB-CYBMUJFWSA-N 380.922 4.195 0 40 GIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc2c(c1)OCO2 4088754 NQOUGPSAYSTVEA-UHFFFAOYSA-N 399.859 4.254 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(CC)ccc21 4193419 CJRBTPGHSSOCOF-UHFFFAOYSA-N 399.512 4.205 0 40 GIAB Cc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccccc3Cl)no2)c1N 6868149 ZXJCTNFIVXEMBR-UHFFFAOYSA-N 387.230 4.182 0 40 GIAB CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3ccccc3)C[C@H]21 10214293 JIAGMAYYPAVKPG-OAQYLSRUSA-N 391.515 4.441 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC[C@@H](COc2ncccc2Cl)C1 2298236498 RVSANBDESAUQNK-CYBMUJFWSA-N 387.892 4.276 0 40 GIAB Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1 5798153 RGSGTUIDJXHTTO-UHFFFAOYSA-N 388.389 4.217 0 40 GIAB C[C@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 100580370 ZIZDBJDOPITEJP-FASAQXTFSA-N 397.858 4.485 0 40 GIAB CN(CC(=O)Oc1ccc(C2CCCCC2)cc1)S(=O)(=O)c1cccs1 21767526 FZPPEFRZCOQZJF-UHFFFAOYSA-N 393.530 4.022 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1 4161412 QMAPMJBGYOXRMQ-UHFFFAOYSA-N 385.468 4.010 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 6316346 FHYKOROARZCLFR-IAGOWNOFSA-N 386.517 4.199 0 40 GIAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl 6612625 XMBCPROXYHUFPO-UHFFFAOYSA-N 383.828 4.005 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1 22192200 WXDPTDFJWHVKHZ-CQSZACIVSA-N 380.469 4.459 0 40 GIAB Cc1ccsc1Cn1nccc1NC(=O)CSc1cc(F)ccc1F 61197848 RJNKEZFDXAQIQU-UHFFFAOYSA-N 379.457 4.310 0 40 GIAB COc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cccc(C)c2)cc1 877919 RVBBWBHWYDTPOM-UHFFFAOYSA-N 397.500 4.295 0 40 GIAB CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2 858394 SOSRKNAQNJYRAF-UHFFFAOYSA-N 392.908 4.048 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c1 9062329 DIRFVRCQDQOSAH-UHFFFAOYSA-N 398.444 4.034 0 40 GIAB Cc1ccc(COC(=O)c2ccc(-c3nnn(Cc4ccc(C)cc4)n3)cc2)cc1 1080538 UQLYRGKVKOLUHE-UHFFFAOYSA-N 398.466 4.362 0 40 GIAB Cc1onc(C(=O)N2CCN(c3ccccc3)CC2)c1-c1ccccc1Cl 1101455 LKDBJYFRCOXSBW-UHFFFAOYSA-N 381.863 4.266 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(Cl)cc(Cl)c1 12553866 RZMXVXYPSRHOCE-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB C[C@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@@]1(C)O)OCO3 1390324 KPMDSZXPMPJSNB-UFMUVLMGSA-N 377.234 4.047 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 57519785 JJPCXYVOMNLFEY-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)Nc2cccnc2-n2cccn2)cc1 48197867 QLBYTDMQQUZUPG-FQEVSTJZSA-N 391.475 4.425 0 40 GIAB CCn1c(NC(=O)CCCc2nc(-c3ccccc3)no2)nc2ccccc21 10652108 FUQCFGZJCXUNCC-UHFFFAOYSA-N 375.432 4.068 0 40 GIAB COC(CNc1nc(SC(C)C)nc2sc3c(c12)CC(C)(C)OC3)OC 2425411 COJOSZJRGJCORZ-UHFFFAOYSA-N 397.566 4.074 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3ccccc3-n3ccnc3)cs2)cc1 45860313 UZKJQUYZVMZJNZ-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCC3)cc2)c1C 2503082 PIRHVRNZLHIYMB-UHFFFAOYSA-N 391.493 4.001 0 40 GIAB CCc1ccc(NCC(=O)Nc2ccc(I)cc2C)cc1 12769641 AYQIBXJQSQPIIB-UHFFFAOYSA-N 394.256 4.213 0 40 GIAB O=C(CCC(=O)N1CCC(c2ccc(O)cc2)CC1)c1ccc2c(c1)CCC2 48374977 KWCGJEIBOZJOFW-UHFFFAOYSA-N 377.484 4.250 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccccc2Br)cc1 12846173 VOEJZKSSTSQRAQ-GOSISDBHSA-N 389.293 4.233 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)Nc1ncn(Cc2ccccc2)n1 62582242 WLUJDTVRUDPOBP-UHFFFAOYSA-N 390.274 4.297 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c(OC)c1 12924086 MPCFFTCKZFAXET-UHFFFAOYSA-N 389.411 4.402 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CC=C(c2ccccc2)CC1 14066691 HSURSQLXISAHLC-UHFFFAOYSA-N 377.419 4.124 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCCc1c[nH]c2ccccc12 5381947 PWXZITSXDCSLTD-OAHLLOKOSA-N 380.444 4.070 0 40 GIAB CCc1sc(-c2nnc(CSc3nnnn3C3CCCC3)o2)cc1C 14129229 POIBUEWUHSTTCU-UHFFFAOYSA-N 376.511 4.063 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OC[C@H]2CCCO2)cc1Cl 14125239 LXSLLBZLGUWIGZ-OAHLLOKOSA-N 388.851 4.109 0 40 GIAB C[C@@H]1c2cccn2CCN1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 14241903 GGEVFWZQUMCEOU-GFCCVEGCSA-N 382.514 4.091 0 40 GIAB CCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1 14244290 BIKKLJIIVBOMDY-XMMPIXPASA-N 393.531 4.083 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)c1ncnc2sc3c(c12)CCCC3 6550906 PNPZDMLEKXGHBS-AWEZNQCLSA-N 390.516 4.348 0 40 GIAB O=C(O)CC1(CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CCCC1 6590097 PYPWEEPITQNFKE-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB O=C([C@@H]1CCCN(Cc2cccc(Br)c2)C1)N1CCCCCC1 4744873 BAKKADZPEIAHBZ-QGZVFWFLSA-N 379.342 4.064 0 40 GIAB C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 5629482 GAYFHABJRBEYPW-JTQLQIEISA-N 394.287 4.088 0 40 GIAB C[C@@H](Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)N1CCc2ccccc21 4846798 FQZIOLZMWLGBRT-MRXNPFEDSA-N 389.426 4.413 0 40 GIAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)CC(C)C)cc1 9209812 HQJPGCOIQPZBRL-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB CC(C)(C)c1ccc(Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 67260000 VDDIRTUBNNAMQN-UHFFFAOYSA-N 376.435 4.043 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cc(-c2ccccc2)on1 15859701 AKCPHWPGLKRKSK-GOSISDBHSA-N 381.501 4.360 0 40 GIAB COc1cccc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)c1OC 8313714 JQODJQLZOVKHOD-UHFFFAOYSA-N 391.471 4.039 0 40 GIAB CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)Nc2scnc2-c2ccc(F)cc2)C1 95348985 APLVVZGJIZTGCL-HIFRSBDPSA-N 389.496 4.172 0 40 GIAB O=C(O)c1cc2cc(NC(=O)[C@H]3CCCN3Cc3ccccc3)ccc2s1 95989474 PLQWYGAXCDMYSO-QGZVFWFLSA-N 380.469 4.203 0 40 GIAB CCC(=O)c1cccc(S(=O)(=O)N[C@](C)(c2ccccc2)C(F)(F)F)c1 95944115 QTFVFSQSLPDBRS-QGZVFWFLSA-N 385.407 4.035 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)n1 408544040 RLIBZQZECHVSDW-RDJZCZTQSA-N 381.526 4.188 0 40 GIAB CCn1cc(C(=O)Nc2ccc(Br)cc2F)c(=O)c2ccccc21 22234405 KMOADNWTVYDJIH-UHFFFAOYSA-N 389.224 4.175 0 40 GIAB Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4ccc(Cl)cc43)CC2)c(C)c1 25488153 ATPHYXPPWKXZMG-UHFFFAOYSA-N 398.890 4.417 0 40 GIAB Fc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5nccs5)C4)nn3c2)c1 306125644 CWUKYZAUDKZRIX-KRWDZBQOSA-N 393.491 4.372 0 40 GIAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccccc3C)n2)cc1 409386300 RZWIENYIKXJIQW-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2ccc(Br)cc2F)c(F)c1F 408619498 CLHSNUFSILFVCG-UHFFFAOYSA-N 396.109 4.406 0 40 GIAB CC(C)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc1 408553912 RLZNPFXSXCYLKI-INIZCTEOSA-N 396.512 4.269 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccccc2CC)ccc1Cl 30757725 ZLDFCOJWIVZXGF-CYBMUJFWSA-N 375.852 4.485 0 40 GIAB O=C(Cc1ccc(F)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 48253176 VWMJUVMSBNJYQK-UHFFFAOYSA-N 385.826 4.263 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)Cc4ccccc4)cc32)cc1 222937641 JRKASGPLQIFORW-UHFFFAOYSA-N 386.451 4.079 0 40 GIAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)c1 225150964 CKPQRWYHIRTVAH-UHFFFAOYSA-N 381.409 4.173 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2C)cc1Br 44900237 PYMRDIXVLVHLOO-ZDUSSCGKSA-N 398.322 4.114 0 40 GIAB COc1ccc(CC(=O)N[C@H](C)c2ccc(OCC(C)C)c(OC)c2)cc1F 40087671 NEZIQLXXXWQHMJ-OAHLLOKOSA-N 389.467 4.298 0 40 GIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1O 224610538 ARTLUASRLDTTKK-PMACEKPBSA-N 378.501 4.347 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c1 46058015 CHFOLUVJWJGNIY-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225698532 JZJXFCYTXRCDEG-QFIPXVFZSA-N 390.524 4.002 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225619189 UCDAVFNCUVZIEA-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)C1 224333027 HAGCZBGIJQZVLJ-QGZVFWFLSA-N 386.923 4.381 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 224095757 DKIXEHJTZUOGQQ-NRFANRHFSA-N 398.572 4.421 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21)NC1CC1 96053415 FPGNICUPASDVBC-QGZVFWFLSA-N 396.556 4.318 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245267433 LSELYNHNNZHEKN-NFFDBFGFSA-N 377.485 4.297 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)cc1 247517019 WAGZRJUINRGTPW-VYKRUAQDSA-N 380.532 4.019 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NCCc3ccc(O)cc3)ccc1OC2(C)C 257326834 WYUGAKRDDMMHQA-QPJICYPMSA-N 395.499 4.392 0 40 GIAB O=C(c1n[nH]c2ccccc12)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257240738 HUYHMCFHNDPZNF-KRWDZBQOSA-N 386.455 4.162 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 90592749 FUOCELKMKYESDP-SJKOYZFVSA-N 386.498 4.025 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCc1ccc([C@H](O)c2cccs2)s1 90613607 QKNGPEMVDMAMOH-QGZVFWFLSA-N 393.917 4.483 0 40 GIAB O=C(c1ccc(Cl)c(F)c1)N1CCC[C@@]2(CCCN2C[C@@H]2CCCO2)CC1 585100543 NBHTZBSYGPQDMD-LAUBAEHRSA-N 394.918 4.119 0 40 GIAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(F)cc1 5164559 PQNBYCABHFNLBR-RRPUWOKSSA-N 383.463 4.343 0 40 GIAB Cc1sc2nc([C@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)nc(O)c2c1C 12129185 BSDFWEHXZXXINR-HNNXBMFYSA-N 399.491 4.102 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 12344524 TWRZVBODJPNKAR-UHFFFAOYSA-N 393.506 4.420 0 40 GIAB Cc1nc2ccccc2n1C[C@H](C)C(=O)N[C@@H](C)c1nc2ccccc2s1 19286724 KUDGKZGCUXQTDI-KBPBESRZSA-N 378.501 4.468 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 165719969 OREIVPDMMNMAJN-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB Cc1cc(NC(=S)NC(=O)C2CCCCC2)ccc1-c1ccc(C(=O)O)o1 226351613 XVLICPOYOWKKOR-UHFFFAOYSA-N 386.473 4.347 0 40 GIAB COC(=O)c1cc(Cl)c(OCc2cccc(Br)c2)c(OC)c1 226326229 XVHQEDLUHBYDHA-UHFFFAOYSA-N 385.641 4.477 0 40 GIAB COc1ccc2nc(SCC(=O)N[C@H](C)c3cccc(Cl)c3)[nH]c2c1 4274729 LAZXIESLOUGHRS-LLVKDONJSA-N 375.881 4.194 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3CC4(CC(c5ccccc5)C4)C3)cc2)co1 1889295572 KRKORHJSCMCLNR-UHFFFAOYSA-N 394.496 4.218 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(Cc1cccc(O)c1)CCO2 1848357098 PGOSIUAKBDXZRQ-HJOGWXRNSA-N 381.516 4.397 0 40 GIAB COc1ccc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)cc1 23223440 YJZLIFZYWJYCFE-QGZVFWFLSA-N 382.441 4.351 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 238908268 RZOQNLKKOYZBPA-LBPRGKRZSA-N 389.477 4.045 0 40 GIAB C[C@@H]1CCc2sc(NC(=O)c3ccc(Br)s3)c(C(N)=O)c2C1 4071954 IWPLXSDIRHJFIQ-SSDOTTSWSA-N 399.335 4.048 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3cccc(C)c3)ccc21 8958974 JGEKODWJPSKNAY-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB CCc1ccc(-n2nnc(C(=O)N[C@@H](C)c3ccccc3)c2-c2ccncc2)cc1 49003512 WFZNFFXSHOEWSS-KRWDZBQOSA-N 397.482 4.383 0 40 GIAB CCn1cc(C(=O)OCC(=O)N2CCC[C@H]2c2cccs2)c2ccccc21 40010002 QMFPWYMRLICLTC-SFHVURJKSA-N 382.485 4.243 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cnn(-c4ccccn4)c3CC)sc2c1 31819111 WZZSMHXNGLADDI-UHFFFAOYSA-N 393.472 4.090 0 40 GIAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2)C12CCCCC2 20725506 IBCVZEJVOPADRC-OAQYLSRUSA-N 392.499 4.214 0 40 GIAB Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1CC(C)C 32579508 AAPXYUUSRFDFAS-UHFFFAOYSA-N 399.495 4.174 0 40 GIAB O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCCN(Cc2ccc(F)cc2)CC1 32779953 GKEAEMVSVHQESY-UHFFFAOYSA-N 397.277 4.186 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@H](C)C2 687076 JHVNAGLFIMOUOR-CQSZACIVSA-N 387.501 4.456 0 40 GIAB O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@H](c2cccs2)O1 710009 QKOUIVDGEKTHKD-NQIIRXRSSA-N 381.453 4.299 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2cc(Br)ccc2C)cc1 938552 GGRLACIZKGYEDD-UHFFFAOYSA-N 394.290 4.275 0 40 GIAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c(OC)c1 1332627 WVGCEWSHVCUKKG-UHFFFAOYSA-N 395.484 4.255 0 40 GIAB CC[C@H](C)C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1 1371473 COJQNKSZEKYBFH-VIFPVBQESA-N 398.941 4.215 0 40 GIAB CCOC(=O)c1csc(-n2nc(C(C)(C)C)cc2C(F)(F)C(F)F)n1 1415797 AWMIFVYLONMGQI-UHFFFAOYSA-N 379.379 4.160 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)Cc3c(Cl)cccc3Cl)c2C(N)=O)C1 2654996 GWQYUSHBHRFZFJ-SECBINFHSA-N 397.327 4.460 0 40 GIAB Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1 2931060 FMAVNFQLHPZKAH-UHFFFAOYSA-N 386.411 4.271 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1ccccc1C(F)(F)F 3368325 OKNGWIDRNFIRCA-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccco1 4161489 XSDZZXWYPIPPEK-UHFFFAOYSA-N 398.488 4.272 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)CC)cc2c1 4231118 RYEXOLSQZYLLFA-UHFFFAOYSA-N 382.435 4.005 0 40 GIAB CC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1 4359761 SQUWPGZZFNFKIM-UHFFFAOYSA-N 399.491 4.237 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(C)c3)s2)cc1OC 4392537 JOIGNRYECHNANK-UHFFFAOYSA-N 396.512 4.417 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871071 ORLWVQLWKYVYNX-MAUKXSAKSA-N 392.455 4.347 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)n2)cc1 4918036 LUISXTGNXSAKKH-KRWDZBQOSA-N 383.835 4.376 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3cccs3)=NN12 5093151 DKOOXMZRSVJDEJ-QGZVFWFLSA-N 383.517 4.112 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(-n3cccc3)cc2)c1C 5261155 JPSAXDNGGGSARA-KRWDZBQOSA-N 394.471 4.143 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)o2)c1 5435511 NYLQZWQGMFOCKD-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB O=C([C@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1)N1CCCC1 5473326 FJXARNFKUYFCEB-LJQANCHMSA-N 379.485 4.116 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)O[C@@H](C)C(=O)Nc1ccccc1 6086263 LCLYZFBSQLDXSE-HNNXBMFYSA-N 375.852 4.378 0 40 GIAB CSc1cccc(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1 6121630 JSXKDXAMSHJUBO-VAWYXSNFSA-N 378.453 4.152 0 40 GIAB CC[C@H]1CCCCN1C(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O 6168573 SUMZNFVLJAUYFI-IBGZPJMESA-N 389.499 4.163 0 40 GIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc2ccccc2c1 6945539 KATUNEQZXMDNKP-UHFFFAOYSA-N 397.360 4.151 0 40 GIAB Cc1nc(NC(=O)c2ccc(OC(C)C)cc2)ccc1I 6960203 RUZDTUUPPCPNMU-UHFFFAOYSA-N 396.228 4.034 0 40 GIAB C[C@@H]1CCc2c(sc3nc(COc4ccc(F)cc4Cl)[nH]c(=O)c23)C1 7133851 PHXICMNWHAUAEM-SECBINFHSA-N 378.856 4.481 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1 7738398 PECXQJXKAYMVNJ-UHFFFAOYSA-N 384.505 4.239 0 40 GIAB O=C(CN1CCCCC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 7780758 CSTFEGVZFPCINZ-GOSISDBHSA-N 377.444 4.189 0 40 GIAB C[C@H](OC(=O)CC/C(=C/c1ccco1)c1nc2ccccc2s1)C(=O)N(C)C 7985198 JPWQOGXBKISCAC-RHIYTYFCSA-N 398.484 4.230 0 40 GIAB COc1ccc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1OC 7990921 DRZCDVLEBUEOIH-UHFFFAOYSA-N 391.471 4.039 0 40 GIAB C[C@]1(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)Cc2ccccc2C(=O)O1 8036243 MZMGBBFTLXUMCY-HTAPYJJXSA-N 392.480 4.132 0 40 GIAB O=C(NCc1cccs1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8279886 PDGOVNADOQDUJL-UHFFFAOYSA-N 384.526 4.243 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8310296 YSWXSBAUMQGFBW-LJQANCHMSA-N 380.488 4.240 0 40 GIAB CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)O)o2)s1 8721038 FSASARDZVVKCOF-UHFFFAOYSA-N 377.447 4.264 0 40 GIAB O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(N2CCOCC2)cc1 8993046 SFQOQOHFZGYHQK-UHFFFAOYSA-N 377.488 4.256 0 40 GIAB COc1ccc(OC)c([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1 8997622 ZCADHEMQUCMJDQ-MRXNPFEDSA-N 399.497 4.140 0 40 GIAB CCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3ccccc3nc21 9013856 LDJCCQUVGMBARR-UHFFFAOYSA-N 386.864 4.059 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1 9984457 BOLBFCRFMYKULO-AWNIVKPZSA-N 393.483 4.229 0 40 GIAB Cc1oc(-c2cccs2)nc1COC(=O)Cc1ccc(N2CCCC2=O)cc1 10800261 JCEPJFDLIYXKMR-UHFFFAOYSA-N 396.468 4.124 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CNc1ccc(Br)cc1F 11724769 RHOINTOCHCSINL-UHFFFAOYSA-N 387.636 4.301 0 40 GIAB COc1ccc(Oc2ccc3nnc(-c4ccccc4OC)n3n2)c(Cl)c1 12389679 XQOCTRBCDFJVSE-UHFFFAOYSA-N 382.807 4.254 0 40 GIAB Cc1ccc(SCCC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1C 12520652 JFWUXCXFVKLBKE-UHFFFAOYSA-N 393.512 4.389 0 40 GIAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cc1ccc(N2CCCC2=O)cc1 12787265 IYYZNBBFSGGNED-UHFFFAOYSA-N 378.516 4.312 0 40 GIAB Cc1ccccc1-c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nn1 13661952 PDFWBAHDMZSDBU-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB CC(=O)c1cc(C(=O)c2ccccc2O)cn(-c2ccccc2C(C)C)c1=O 14180723 HQTAWXZNTLWKDH-UHFFFAOYSA-N 375.424 4.100 0 40 GIAB Fc1ccc(/C=C/c2nc(SCc3cc(F)cc4c3OCOC4)n[nH]2)cc1 14898045 NYJAMUIJAXAUEX-ZZXKWVIFSA-N 387.411 4.412 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc2c1OCO2 15110044 ZLMXAJDUXIWRDU-ZDUSSCGKSA-N 395.440 4.098 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(Oc3ccc(NC(C)=O)cc3)c2c1C 15131389 WGDPVDSRLHHTQN-UHFFFAOYSA-N 385.445 4.236 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](C)Sc1nc2cc(Cl)cnc2[nH]1 16989012 FKTMTKVIHGELDH-JTQLQIEISA-N 376.869 4.048 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)C1CCCCC1)Cc1ccccc1O2 19016315 NFAPXGDKDHZBLS-UHFFFAOYSA-N 398.547 4.148 0 40 GIAB O=C(C[C@H]1CCCCO1)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19341746 DITFZAMMVBQQON-CQSZACIVSA-N 395.425 4.247 0 40 GIAB CC[C@H](C(=O)Nc1nn2c(-c3ccc(C)cc3)nnc2s1)c1ccccc1 20486459 MBCCEJVORRAADU-INIZCTEOSA-N 377.473 4.294 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c1C 20610428 VKJTUSKNPPTQGW-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 20613558 FVXZZZBEWIASKQ-INIZCTEOSA-N 388.870 4.269 0 40 GIAB Cc1ccn2cc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)nc2c1 21142584 PVOHHVOSVAZVSR-UHFFFAOYSA-N 376.441 4.209 0 40 GIAB CCc1nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2s1 22255194 XYHSXBKXPMZBOX-UHFFFAOYSA-N 382.894 4.322 0 40 GIAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 22391408 LIWWJHQFRRAHCV-UHFFFAOYSA-N 388.533 4.086 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2Cl)C1 23375083 ZXLTWOLCYFEZNV-GFCCVEGCSA-N 390.332 4.028 0 40 GIAB Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21 24865104 UOZKTOOBMURNAZ-UHFFFAOYSA-N 378.482 4.088 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1 25327588 TVYYPISINFLYHN-CQSZACIVSA-N 375.472 4.181 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 26124104 FWRNEQPTLMIOKY-UHFFFAOYSA-N 376.391 4.211 0 40 GIAB CCc1ccc([C@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)N(C)C)cc1 27597556 BOKIFRIKFONPOA-IBGZPJMESA-N 378.438 4.229 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccccc2)on1)c1ccc(C)cc1 28296093 PLMKJTCJHREUTN-OAQYLSRUSA-N 377.488 4.463 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)CCc1ccccc1Cl 31551597 FVKCSHWKLVTHMG-UHFFFAOYSA-N 376.909 4.092 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)c1 32096643 OORCNQXFRGKTBZ-SFHVURJKSA-N 388.427 4.233 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c1C 32632512 ISGLNBXWHGSCLV-UHFFFAOYSA-N 381.881 4.146 0 40 GIAB Cc1cc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cnn(C(C)C)c3n2)c(C)o1 32876641 WTAAAMDNLMQZLN-HUUCEWRRSA-N 396.491 4.138 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33088638 ZLBVOPCMGLFBOR-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 35942650 LNQFXEKUXJUUMN-OLCLNGENSA-N 376.537 4.138 0 40 GIAB CCOc1ccccc1N[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 36635905 ZXBWAPKICPOPHM-HNNXBMFYSA-N 379.243 4.136 0 40 GIAB CCc1nnc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)s1 40128754 OJIMDQBFTYNOOO-UHFFFAOYSA-N 384.509 4.038 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)Nc2nc3ccc(Cl)cc3s2)cs1 40140359 WSMOXOHLEDJFFB-UHFFFAOYSA-N 394.909 4.182 0 40 GIAB Oc1nc(N2CCCC2)nc2ncn(-c3ccc4ccccc4c3)c(=S)c12 40385842 FLXMONOJXGQWPK-UHFFFAOYSA-N 375.457 4.004 0 40 GIAB CC(C)c1cc(-c2nn3c(-c4ccc(Cl)cc4F)nnc3s2)n(C)n1 44916598 ZHNAUBVGGSQIEC-UHFFFAOYSA-N 376.848 4.169 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(OCc2ccccn2)c1 48309147 KVCYRZRPRBTWTC-DYESRHJHSA-N 383.492 4.377 0 40 GIAB Cc1noc(-c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)n1 49027106 BGTYLWWSPYXRLW-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(OC)cc1)C3 54278211 IPTUNOKRTNVPAF-UHFFFAOYSA-N 379.456 4.333 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2cc(Cl)c(Br)cc2Cl)C1 54363466 GBDIKCXJUKWTTD-QMMMGPOBSA-N 387.126 4.177 0 40 GIAB COc1ccc(NC(=O)c2ccccn2)cc1NC(=O)c1ccc(Cl)cc1F 55781676 FBZUADNDTKFUJP-UHFFFAOYSA-N 399.809 4.387 0 40 GIAB CC(C)[C@@H]1Nc2ccccc2C(=O)N1CCCC(=O)Nc1ccc2cc[nH]c2c1 62001518 HJRNKWURNTVKHO-JOCHJYFZSA-N 390.487 4.437 0 40 GIAB biogenic Cc1cn(CC(=O)OCc2noc(-c3ccc(Cl)cc3)n2)c2ccccc12 65345162 BRBVFOCRQMXVCX-UHFFFAOYSA-N 381.819 4.397 0 40 GIAB C[C@H](c1ccccn1)N(C(=S)Nc1ccc2c(c1)OC(F)(F)O2)C1CC1 69981288 KJMMAOGUMPKBDQ-LLVKDONJSA-N 377.416 4.326 0 40 GIAB Cc1nc2ccccc2nc1NC[C@H](O)COc1cccc(Cl)c1Cl 70036512 QTVPKSJEFOIOCV-LBPRGKRZSA-N 378.259 4.097 0 40 GIAB COc1ccccc1Cc1cc(C)nc([C@H]2CCCN(Cc3ccnn3C)C2)c1 72354105 BJPLGYMPCXGVLB-NRFANRHFSA-N 390.531 4.103 0 40 GIAB C[C@@H](NC(=O)c1cc(S(C)(=O)=O)ccc1F)c1ccc(Cl)cc1Cl 84651668 JABILDUFZZNKLF-SECBINFHSA-N 390.263 4.027 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(Br)cc3)CCOC[C@@H]12 91302702 NSAGYDBVHHRDGG-CRAIPNDOSA-N 382.298 4.117 0 40 GIAB in-vitro Cc1csc(-c2ccc(C(=O)N(CC(=O)O)Cc3ccccc3C)cc2)n1 95424499 HISZVUWPAHUQAA-UHFFFAOYSA-N 380.469 4.154 0 40 GIAB COc1cccc(N2CC[C@@H](CNCc3c(OC)ccc4ccccc34)C2)c1 95961593 DOLKMGZLPMUJLW-SFHVURJKSA-N 376.500 4.473 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nc(-c2cccs2)cs1 96118728 KALJVLSKDAPCPQ-UHFFFAOYSA-N 396.497 4.423 0 40 GIAB CO[C@](C)(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1F 96123514 LPEBEMZGPBTXIU-HXUWFJFHSA-N 379.859 4.315 0 40 GIAB O=C(Nc1ccc2c(c1)oc1ccccc12)C(=O)N1CCC[C@H](C(F)(F)F)C1 96998998 FLGXGMBKUHCJJK-LBPRGKRZSA-N 390.361 4.325 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2cccc(Cl)c2)cc1 100391513 BJSBXPXLDMQKSN-HZVDNRATSA-N 379.843 4.231 0 40 GIAB Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2F)c1 100426453 RHCXHHGPZSAVTB-RTBURBONSA-N 395.478 4.482 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 102734226 QKTVQSXOOWUXFK-HSALFYBXSA-N 390.464 4.108 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c1 170564508 FBZLNXUFSALGLE-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2ccsc2)s1)Nc1c(F)cccc1F 207968075 NNKDOQBZQFTXOD-INIZCTEOSA-N 380.441 4.491 0 40 GIAB CSc1ncccc1C(=O)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219330198 UMOJESGERQVKDL-MRXNPFEDSA-N 380.485 4.402 0 40 GIAB CCc1ccc(NC(=O)[C@@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1 220533491 CZLXSPFJMGLINW-LJQANCHMSA-N 388.533 4.049 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222708987 HEWUHMUVDMLMMA-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C)o2)cc1 222758098 RIEQACAJAHZBOU-WOJBJXKFSA-N 379.485 4.343 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223015151 RMTOZLVRWMCXJT-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB COC(=O)c1ccc(NCCC(C)C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223412924 XRSNQODQQBNUDQ-UHFFFAOYSA-N 390.505 4.040 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224995989 AQQFJYKDYWMTIM-PMACEKPBSA-N 396.531 4.014 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC 225313105 MFFKZEHAPHAHJG-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(Br)cc1 225580728 VIHFVTBVGTZOEW-MRXNPFEDSA-N 384.387 4.390 0 40 GIAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2nc(NN)sc2c1 226312775 LOYKGLUJHQFVKX-UHFFFAOYSA-N 397.287 4.215 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(C(=O)O)o3)c2)cc1 226355456 RMYGVBCHGBQYSQ-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB O=C(c1cccc(Cl)c1Cl)N1C[C@H](c2ccccc2)[C@H](c2ncon2)C1 238871873 NCKMBVJGNHCJLO-HUUCEWRRSA-N 388.254 4.400 0 40 GIAB CC(C)c1ccc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 254515020 SZQZWGYUJBBCCT-UHFFFAOYSA-N 381.888 4.143 0 40 GIAB Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 257221653 DQACZNHDQUZNDL-MRXNPFEDSA-N 391.450 4.083 0 40 GIAB O=C(O)c1cnc(NCCOc2ccc(Cl)cc2)nc1CCc1ccccc1 257279141 OFDXUOHHEBBHAT-UHFFFAOYSA-N 397.862 4.104 0 40 GIAB Fc1ccc(CN2CC[C@]3(C2)Cn2c(-c4ccc(F)cc4)cnc2CO3)cc1 306130644 JMEMXGPPJPAQPT-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB O=C(NC(=S)NCc1ccccc1)c1cccc(OCc2ccccc2)c1 408625492 DPEINCSMDPRIKQ-UHFFFAOYSA-N 376.481 4.070 0 40 GIAB COc1cc(Cl)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409106052 KMPBFWHIVPYRPK-MKMNVTDBSA-N 393.226 4.108 0 40 GIAB COC(=O)[C@@H]1CCN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)o2)C[C@@H]1C 506030335 IJNFDRXDLFTUMW-SWLSCSKDSA-N 395.377 4.237 0 40 GIAB Cc1ccc(-c2c[nH]cc2C(=O)N2CCC([C@](C)(O)C(F)(F)F)CC2)s1 547654885 WZIIXYNVXGMPKW-KRWDZBQOSA-N 386.439 4.217 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@H](OCc4ccncc4)CS3)C2)oc2ccccc12 575404675 UFDVRAXRNNPKEW-KRWDZBQOSA-N 394.496 4.053 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](c3cc4ccccc4o3)N(C)C)oc12 575621686 QZQRJJHIYFEQDO-MRXNPFEDSA-N 378.428 4.220 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC[C@H]1c1n[nH]c(-c3ccccc3)n1)CC2 679603125 FOTPETFCGHUQCD-PMACEKPBSA-N 387.487 4.314 0 40 GIAB O=C(CC[C@@H]1CCCO1)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845802 LFPDLDRBERXMBP-ZDUSSCGKSA-N 399.921 4.132 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1scnc1C)CC2 46761091 ODRDESXQOYEQES-HXUWFJFHSA-N 394.496 4.257 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cccc(Cl)c1Cl 869808 KXGYKXQNHVRVIH-UHFFFAOYSA-N 378.181 4.336 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1cccs1 32882703 YSPBEGHJNOQSCE-HXUWFJFHSA-N 395.528 4.203 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccco3)cc2c1 1359559 JHMQRUNWLKOZLO-UHFFFAOYSA-N 376.412 4.174 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccc(F)c2)C[C@H](c2ccccc2O)C1 102594103 SXYPOPWLDMQMRN-RBZFPXEDSA-N 376.391 4.188 0 40 GIAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccccc3F)cc2)cc1 3582272 NHKKSCKLEHWASV-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB CCNC(=S)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 4161963 XWGKQLAVNUBPNL-UHFFFAOYSA-N 393.556 4.350 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1ccc(Cl)cc1Cl 4285107 CSSSWHTTZARULR-IBGZPJMESA-N 375.255 4.277 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1C[C@H]1CCCO1 4400840 ICPVHCQXJHIDQW-MRXNPFEDSA-N 383.473 4.001 0 40 GIAB CCn1cc(-c2ccnc(SCC(=O)Nc3cccc(C)c3C)n2)c(C)n1 2731450 ZQJLFBRBVVWUBQ-UHFFFAOYSA-N 381.505 4.016 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1S 4832605 SLKVZVWZWZGCHA-UJKMTWAASA-N 383.472 4.372 0 40 GIAB Cc1cccc(NC(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 4965538 PUXGMSJQHXBFGM-JOCHJYFZSA-N 391.515 4.433 0 40 GIAB COc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1 6678929 DZMWITBXMIBFAR-KUHUBIRLSA-N 379.485 4.353 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)Oc1ccc(-c2nnco2)cc1 7780103 HBKRAGXNZYAEOL-SOFGYWHQSA-N 377.219 4.179 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4CCO[C@H](C)C4)cc3)sc2c1 22130721 SHGMNBDTENMAFM-CVEARBPZSA-N 395.528 4.319 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NCC1(c2ccccc2)CC1 22427250 FDEOWHHUVHPNNB-UHFFFAOYSA-N 388.515 4.362 0 40 GIAB Cc1ccc2cccc(OC(=O)c3cccc(I)c3)c2n1 723750 AKXRHGJVBDIUHC-UHFFFAOYSA-N 389.192 4.367 0 40 GIAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCO)ncnc32)cc1Cl 2974732 NXMLZNXPQDODEX-UHFFFAOYSA-N 378.863 4.454 0 40 GIAB O=C(NCCc1ccccn1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 23080915 XDPKEFZMSBLVPR-UHFFFAOYSA-N 392.846 4.153 0 40 GIAB O=C(c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1 991049 BWIVPJFCWRAJNP-UHFFFAOYSA-N 386.451 4.138 0 40 GIAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCc2sccc2[C@@H]1c1cccs1 23936936 SPHDTLAATAMBHR-LJQANCHMSA-N 394.521 4.253 0 40 GIAB CCc1ccc([C@H](C)NC(=O)CSCc2cc(C(=O)OC)c(C)o2)cc1 24068675 DBWBKIBWGUPOMF-ZDUSSCGKSA-N 375.490 4.048 0 40 GIAB C[C@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccc(-n2ccnc2)cc1 12551800 FUULGLXSUNZYPJ-ZDUSSCGKSA-N 390.270 4.435 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21 12525598 SOZHNDPCDUDHEA-OAHLLOKOSA-N 376.485 4.346 0 40 GIAB CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12533679 JBVHMFOBRWWLAG-MRXNPFEDSA-N 380.492 4.074 0 40 GIAB CNC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1C 44175354 STBVUYRMSLMNRP-KRWDZBQOSA-N 394.500 4.333 0 40 GIAB Cc1ccc2c(COC(=O)c3ccc(OC(F)(F)F)cc3)cc(=O)oc2c1 3286563 CKTSSYSPXRLRDK-UHFFFAOYSA-N 378.302 4.357 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC1CCCCCC1 3251250 AENUWHDKLYVGSH-UHFFFAOYSA-N 392.455 4.491 0 40 GIAB Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)O2 12664645 WJJBQRNAMWKGNO-GOSISDBHSA-N 377.440 4.491 0 40 GIAB biogenic O=C(CCCNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCCCC1 12632130 LGFKJYPALZUFHN-UHFFFAOYSA-N 389.883 4.072 0 40 GIAB O=C(Nc1cccc2ccccc12)c1cnc2sc3c(n2c1=O)CCCC3 10327332 GETPKYZASJGPCC-UHFFFAOYSA-N 375.453 4.040 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCC1=CCCCC1 10357712 DJSDBQZHBGTLAF-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)OCc3cc(-c4ccccc4)no3)c2C)no1 22132914 SOVZTXTUARLQOX-UHFFFAOYSA-N 377.400 4.403 0 40 GIAB Cn1c(C(=O)NCCNc2ncc(Cl)cc2Cl)c(Cl)c2ccccc21 58407480 COGSNDNKQKHDSZ-UHFFFAOYSA-N 397.693 4.375 0 40 GIAB CCCCCOc1cc(C)ccc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1 28252094 XORXVCJYJBVZQK-UHFFFAOYSA-N 396.597 4.152 0 40 GIAB Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc(=O)c2c1 28288466 ZHBNPYBDXVOERR-GOSISDBHSA-N 398.890 4.096 0 40 GIAB Cc1noc(-c2ccc(C(=O)Nc3ncc(Cc4ccccc4)s3)cc2)n1 12740983 RDYKPZSIBDOWES-UHFFFAOYSA-N 376.441 4.345 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccccc3F)c3c(C)nn(C)c3n2)c1 36615901 LDIQYWBRDAGXCJ-UHFFFAOYSA-N 390.418 4.344 0 40 GIAB CCOc1ccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1 2404969 KMUUUMIDKGWLTG-UHFFFAOYSA-N 386.864 4.484 0 40 GIAB aggregator CCc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1 11494197 MDAYUDMDHJNFFC-UHFFFAOYSA-N 377.444 4.051 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3cc(F)ccc3OCC(F)(F)F)cnc21 12807257 FGNBUUCAAAXTRN-UHFFFAOYSA-N 396.344 4.345 0 40 GIAB Cc1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1 12850937 OEOMLJVHHZHJAJ-UHFFFAOYSA-N 391.452 4.024 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1C(=O)c1cccs1 8720317 ZMZBPBLNODLIHV-UHFFFAOYSA-N 392.480 4.068 0 40 GIAB Cc1[nH]c2ccc(CNC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2c1C 64901768 UGBBNVPMOYHHBV-UHFFFAOYSA-N 395.528 4.015 0 40 GIAB O=C(OCc1nc2ccccc2s1)c1ccc(I)cc1 5113045 RXXZSXCQMYFQNW-UHFFFAOYSA-N 395.221 4.258 0 40 GIAB Cn1c(CCN2CCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 5207569 XWNLUZOMPIMRJW-UHFFFAOYSA-N 382.895 4.117 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1cccs1 6382761 LBGUBLMLSSVKHW-CQSZACIVSA-N 398.509 4.140 0 40 GIAB Cc1ccc(Nc2nc(C(=O)N3CCN(c4ccccc4)CC3)cs2)cc1C 4675591 GDENDPILEXGZHF-UHFFFAOYSA-N 392.528 4.466 0 40 GIAB Cc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 6781253 ASVMAWGWTDOYHE-UHFFFAOYSA-N 380.451 4.262 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)c2cc3c(nc4sccn43)s2)cc1 26678652 ASBWCGDYMMCQMB-UHFFFAOYSA-N 384.486 4.457 0 40 GIAB CC(C)Sc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408751349 ZEYJLACCZYWDMZ-GREKMHCPSA-N 388.514 4.258 0 40 GIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 6852404 DAMMNYCJIBOPDW-JTQLQIEISA-N 393.814 4.407 0 40 GIAB O=C(O)c1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1 4909672 GZVVPDIUZCJGQH-UHFFFAOYSA-N 399.878 4.264 0 40 GIAB Cc1cc(C(=O)COc2cccc3c2CCC[C@H]3O)c(C)n1Cc1ccco1 8981482 KAGBAWAGVKRJFF-OAQYLSRUSA-N 379.456 4.378 0 40 GIAB C[C@H](NC(=O)C[C@H]1Oc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl 7778501 XCHARSXYIAZNHB-XXFAHNHDSA-N 397.233 4.100 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 16142126 MCWPFTLRRHKWIS-QUCCMNQESA-N 396.512 4.252 0 40 GIAB CSCc1c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)oc2ccccc12 8071745 FNWKRDHUAXSTIW-XJKSGUPXSA-N 375.490 4.148 0 40 GIAB O=c1c(Cl)c(NC[C@@H](c2ccco2)N2CCCCC2)cnn1-c1ccccc1 8063495 AWUHBOPDBUGNHK-SFHVURJKSA-N 398.894 4.118 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1cn(-c2ccccc2)nc1-c1cccnc1 8029156 TYZZFRCAQMYTDS-OAQYLSRUSA-N 396.450 4.188 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H](C)c2ccccc2)ccc1C 8270439 YFEHACYYTUYLJX-KRWDZBQOSA-N 388.533 4.158 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)[nH]1 9288714 ZKDNVFHBNUEBEX-YVLHZVERSA-N 385.420 4.049 0 40 GIAB CCOc1ccc(N2C[C@H](c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1 9318638 QHTJAHPMZQYOAP-CQSZACIVSA-N 383.835 4.309 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(Br)o1 20139781 MUJCXBBFNDSJBP-UHFFFAOYSA-N 376.206 4.355 0 40 GIAB O=C(Nc1ncccc1OCC1CCCCC1)c1ccc(-n2cncn2)c(F)c1 95961524 UDJYCLLYQQKPKJ-UHFFFAOYSA-N 395.438 4.013 0 40 GIAB CC(C)n1ncc(C(=O)N2CCC[C@@H](Oc3ccc(Cl)cn3)C2)c1C1CC1 95980203 QORCTGFOROYXEY-MRXNPFEDSA-N 388.899 4.073 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@H](c3c(F)cccc3Cl)C2)c(OC)c1 89930398 YXHBVGSGCYXKSI-KRWDZBQOSA-N 376.815 4.194 0 40 GIAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)CC(C)C)ccc3O)oc2c1 408628698 WECXRIMJSPHCOR-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1nnc(-c2ccc(OC(F)(F)F)cc2)o1 61973985 WBUZTHXTVJYVGV-UHFFFAOYSA-N 397.740 4.470 0 40 GIAB O=C(O)[C@@H]1CS[C@@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1 33479172 JUETZDQGZUKXFU-HOCLYGCPSA-N 384.284 4.361 0 40 GIAB CCSc1nnc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)s1 222998329 FPTGKKLGCBSCRM-ZDUSSCGKSA-N 396.969 4.154 0 40 GIAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(N3CCOCC3)cc2)cc1C(C)C 223317757 LJZHNMCRQJAVJJ-GOSISDBHSA-N 396.531 4.455 0 40 GIAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC 223548894 KEARGLHGKXLLQG-HSZRJFAPSA-N 396.531 4.482 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223408069 FFXMFWGJIUPBFM-MOPGFXCFSA-N 381.526 4.324 0 40 GIAB CC[C@@H](NC(=O)c1ccc(Cn2ccnc2C)cc1)c1ccc(OC)c(C)c1 225301357 HRIGRKJYUNVGAW-OAQYLSRUSA-N 377.488 4.438 0 40 GIAB C[C@@H](NCCOc1ccccc1F)C(=O)NC(c1ccccc1)c1ccccc1 49581025 MWQVNSHAABSQOF-GOSISDBHSA-N 392.474 4.088 0 40 GIAB CCC[n+]1ccc(Nc2ccc(OC)cc2)c(C(=O)Nc2ccc(OC)cc2)c1 82086846 PDKJZGVBYBYMOU-UHFFFAOYSA-O 392.479 4.397 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223667896 CMLZPABTJXKIIX-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB Cn1cc(CN2CCC[C@H]2c2nc(-c3ccc(F)cn3)no2)c2ccccc21 49155418 HFOUNNJHORKPIB-IBGZPJMESA-N 377.423 4.100 0 40 GIAB biogenic,in-vitro O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1 77101184 HHYKDJWKFXULHV-UHFFFAOYSA-N 384.789 4.390 0 40 GIAB CC(C)Oc1ccc(CNC(=S)Nc2cccc(N3CCCC3=O)c2)cc1 225447879 HTTSOLQIGGACFZ-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1cccc(C)c1)S(C)(=O)=O 220502836 QCGJSHHMIWZUIW-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225273128 KLZOQJYGZVKSGB-JOCHJYFZSA-N 398.522 4.319 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225093009 SUJUDQPMFJRRRR-ROUUACIJSA-N 384.495 4.009 0 40 GIAB Cc1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 225980378 MDTKXIPLZLPWDJ-UHFFFAOYSA-N 394.496 4.001 0 40 GIAB Cc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 225226410 OCBLAVHTKJYNKG-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB C[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1 97985843 OODOMSRNPWIUQW-ORMOWBNMSA-N 394.496 4.033 0 40 GIAB CC1(C)CN(c2ncnc3cc(Br)sc23)[C@H]1c1ccncc1 651353225 ZAYCVZAREVWGRL-AWEZNQCLSA-N 375.295 4.436 0 40 GIAB Cc1sc(NC(=O)c2c(C3CCC3)cnn2C)nc1-c1c[nH]c2ncccc12 585107722 AABMAWVMUFIPGG-UHFFFAOYSA-N 392.488 4.248 0 40 GIAB CN(Cc1ccccc1)C(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 1022778 FSLBXQXOQQQMGD-JWGURIENSA-N 388.442 4.255 0 40 GIAB CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1 3230065 AMTKSQPFEASNBY-CSKARUKUSA-N 392.249 4.361 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)c1 5294670 QPENIUZHUVEPGS-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Br)cc1 5910070 SCLJWNBVZQGNIW-VBNZEHGJSA-N 380.282 4.312 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccccn2)CC1 12408692 MYSCBKNZIAKIME-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB C[C@H](NC(=O)[C@H](c1ccccc1)C1CCCCC1)c1nc(-c2ccncc2)n[nH]1 19458026 WDCBYMXYOZXSBE-OXJNMPFZSA-N 389.503 4.408 0 40 GIAB CC(=O)N(C)Cc1cc([C@H]2CC[C@H](CN(C)Cc3cccc(C)c3)CC2)nn1C 100687637 TYSCUGVXUSBVIP-GRGXKFILSA-N 396.579 4.113 0 40 GIAB CCCn1c(C(=O)N2CCC[C@@](CO)(c3ccccc3)C2)cc2ccccc21 513905474 LLYZJCOVVWVUTD-XMMPIXPASA-N 376.500 4.218 0 40 GIAB CC(C)CC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3=O)cc2)O[C@@H]2CCCC[C@@H]12 1848354306 ZMBBMBMZMSLQQM-DXBBTUNJSA-N 398.547 4.365 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)N[C@H]2CCSc3ccc(F)cc32)c1 26315233 SZIZUZCCDVFYMU-XIKOKIGWSA-N 387.480 4.381 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)OCc1cc(Cl)c2c(c1)OCCO2 32900419 WETKFGCLVIQMDW-UHFFFAOYSA-N 399.830 4.361 0 40 GIAB O=C1[C@@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12 6918709 RQSVUULCCXOFTR-HXUWFJFHSA-N 398.491 4.216 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCCC1 21522561 MFPHYUPFXQMMAR-UHFFFAOYSA-N 390.867 4.460 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)cs1 208009527 RQAAJNZMHMDWPT-AWEZNQCLSA-N 395.459 4.249 0 40 GIAB Cc1nn(CCNC(=O)C2(c3cccs3)CCCC2)c(C)c1-c1ccco1 575615519 PSOQLAUCOGLHGW-UHFFFAOYSA-N 383.517 4.450 0 40 GIAB CC(=O)c1cccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1 5944223 PMWAEAHMHLREDC-UHFFFAOYSA-N 399.244 4.058 0 40 GIAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](COC(C)(C)C)C(=O)O 38138673 PQSAXALAXPNFMG-HXUWFJFHSA-N 397.471 4.136 0 40 GIAB biogenic Cc1nc(COc2ccc(C(=O)Nc3ccccc3N3CCCCC3)cc2)no1 25433111 YYWDLEPFWBLHPD-UHFFFAOYSA-N 392.459 4.200 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1OC 40309799 UYSWECJKELNYII-HNNXBMFYSA-N 392.411 4.316 0 40 GIAB biogenic COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21 20744944 NXSYIZGCEWVBIK-INIZCTEOSA-N 396.834 4.384 0 40 GIAB O=S(=O)(c1cccc(NCc2nc(-c3ccsc3)no2)c1)C1CCCC1 46491956 YSXSTBZMOOKOPJ-UHFFFAOYSA-N 389.502 4.127 0 40 GIAB O=C(CC[C@@H]1CCCO1)Nc1ccc(Br)cc1Br 32815880 LGYAWQSDNBGUQB-JTQLQIEISA-N 377.076 4.109 0 40 GIAB Cc1nn2c(nc(Sc3nnc4n3CCCCC4)c3ccccc32)c1Cl 32855713 LEUGCNGRWCPZEE-UHFFFAOYSA-N 384.896 4.313 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(OCc3ccccc3)CC2)cc1 32848071 YPHNVIKEGAVKRV-UHFFFAOYSA-N 387.545 4.354 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H](C(=O)Nc2cccc(C)c2C)C1 4354591 LMAQDESVPXCBAL-KRWDZBQOSA-N 381.476 4.195 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)c(OC)c3)c2c1C 6930732 CKMVPXUSFQBAIJ-UHFFFAOYSA-N 387.461 4.246 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 21841016 LQQLKBMIJMVDBM-GOSISDBHSA-N 393.796 4.461 0 40 GIAB CSc1ccccc1NC(=O)c1occc1CS(=O)(=O)c1ccccc1 22020134 ONVMHOYETDEXAQ-UHFFFAOYSA-N 387.482 4.228 0 40 GIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1Oc1ccccc1 10334569 XJCANNCDMXQVMI-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB C[C@@]1(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)Cc2ccccc2C(=O)O1 8036242 MZMGBBFTLXUMCY-VGSWGCGISA-N 392.480 4.132 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C)c2)cc1 8206964 FSZPOIUQVBZUIU-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cccc(C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1 626965 LZPRDYFDAWAJBH-UHFFFAOYSA-N 382.485 4.036 0 40 GIAB CCN(CC)C(=O)c1sc(NC(=O)CCC2CCCC2)c(C(=O)OC)c1C 2747013 VKHQMYKZEFABHI-UHFFFAOYSA-N 394.537 4.234 0 40 GIAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 996021 SNLXENBVQWGPRK-LLVKDONJSA-N 377.893 4.494 0 40 GIAB COc1ccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1 2887522 UYQGOCWZPFRKAA-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)c(C)c1 101027544 XHLBOAOLNLRFDC-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB COc1ccc2cc(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)ccc2c1 24777840 BTTNYGDRKLIIDY-UHFFFAOYSA-N 396.439 4.160 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 12550965 WHKKILIXYLBAQP-LBPRGKRZSA-N 396.299 4.219 0 40 GIAB CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3ccc(-n4cncn4)nc3)cc2C1 12537230 CSDCOLUTMPZIMX-AWEZNQCLSA-N 381.505 4.127 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C2SCCS2)cc1)c1nc2ccccc2[nH]1 12538846 WXGXAVSZUZCRNU-CYBMUJFWSA-N 399.541 4.298 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1nc(-c2ccccc2)oc1C 22501585 JENFEPRYGWBPSU-UHFFFAOYSA-N 394.471 4.258 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)CC1 100745740 UFCLHBIXECGMGI-PFDCGNQRSA-N 384.564 4.061 0 40 GIAB COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 3224849 RMSDORZNRMFFFA-SOFGYWHQSA-N 380.227 4.197 0 40 GIAB COc1cc(C(=O)N2[C@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)cc(OC)c1OC 100166276 LBNULVKGQGJNOZ-OALUTQOASA-N 399.462 4.402 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1N1CCCCC1 57848350 AYRMGUQRFGHROI-UHFFFAOYSA-N 381.476 4.460 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CNCc2ccc(Cl)cc2)cc1 3381682 XDUZUURWEQVDOT-NRFANRHFSA-N 395.886 4.101 0 40 GIAB CCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)(C)C 27823550 HZJNOFYUJAIDPS-UHFFFAOYSA-N 387.505 4.145 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(OCCC(C)C)cc1 12794182 BSGAWPQQORXHDJ-UHFFFAOYSA-N 381.472 4.491 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(-n2cccn2)nc1 29195962 NVLGBUUKDQPSNN-UHFFFAOYSA-N 397.797 4.276 0 40 GIAB Cc1ccccc1C(=O)N[C@H](C(=O)N1CC(C)(C)[C@@H]1c1ccccc1)C(C)C 48374649 UIRJXLLHWJHECO-SFTDATJTSA-N 378.516 4.359 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2Cc2ccccc2)c1C 3587819 YGDRIQNPSNBIIP-UHFFFAOYSA-N 389.451 4.465 0 40 GIAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3CCc4sccc4C3)c12 12976086 IAJWWFUJBYDDBB-UHFFFAOYSA-N 394.525 4.265 0 40 GIAB Cc1cc(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)on1 12993583 SVLONVWAVDGMAF-UHFFFAOYSA-N 378.251 4.045 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4cc(C)ccc4OC)cs3)ccc21 12902747 UJXUZAYXRKFSEM-UHFFFAOYSA-N 393.472 4.144 0 40 GIAB COc1cc(Cl)c(NC(=O)CCc2c(C)nc(SC)nc2C)cc1OC 12941339 DDLAVPNFJDYTJO-UHFFFAOYSA-N 395.912 4.057 0 40 GIAB Fc1ccc(CCNCc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 17310570 QCOFVOQEZXVVSD-UHFFFAOYSA-N 386.474 4.465 0 40 GIAB c1ccc(-c2nc3c4c5c(sc4nc(NC[C@H]4CCCO4)n3n2)CCC5)cc1 13685631 WDMDGCWYCVHJRC-CQSZACIVSA-N 391.500 4.086 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1ccc(N2CCCCC2)cc1 5261865 DCZGMYDTQRLYIA-UHFFFAOYSA-N 381.501 4.442 0 40 GIAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1 6316367 SZAQIQRIFIUFNT-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB CCn1c(=S)n(CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc21 14224736 JWEHRZHDCASMDL-UHFFFAOYSA-N 394.544 4.044 0 40 GIAB CSc1nc(C)c(CCC(=O)NCc2ccc(Cl)cc2Cl)c(C)n1 5404894 ZMPHCTYYAQUWGA-UHFFFAOYSA-N 384.332 4.371 0 40 GIAB CN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Br)s1 18940972 KQGIWBABKPMRQU-UHFFFAOYSA-N 386.745 4.046 0 40 GIAB CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1cccc(Cl)c1 5673323 OQCNCTPLWKJUKP-YVLHZVERSA-N 388.876 4.456 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3cccc(C)c3)C(C)C)n2)cc1 4958725 OWFLVOAGWXJTLV-UHFFFAOYSA-N 379.460 4.169 0 40 GIAB c1ccc2c(c1)OC[C@H](c1nnc(SCc3nc4ccccc4s3)o1)O2 7089040 GPESFHXUSRKACJ-CQSZACIVSA-N 383.454 4.484 0 40 GIAB C[C@H](Sc1ncc(-c2ccccc2)o1)C(=O)N[C@@H]1CCOc2ccccc21 68183608 VEIDZWKOXAKQCY-WMLDXEAASA-N 380.469 4.462 0 40 GIAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(c2ccccc2)CC1 20489763 OAILZEQCZDIWOR-UHFFFAOYSA-N 397.522 4.212 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 16729062 DANXYARLJKWGAH-FQEVSTJZSA-N 396.512 4.471 0 40 GIAB COc1ccc(C[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1 70003816 JSECZYZMZPZIFM-OAHLLOKOSA-N 399.434 4.110 0 40 GIAB COc1ccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)cc1 408721442 IDFCMDHQRZQLIC-UHFFFAOYSA-N 384.501 4.343 0 40 GIAB CCc1cccc2c(C(=O)C(=O)Nc3ccc(Br)cc3F)c[nH]c12 9615224 ICZJFZGEXDVQLN-UHFFFAOYSA-N 389.224 4.453 0 40 GIAB Cc1cc(-c2cc(C(=O)N[C@H](C)Cc3ccco3)c3c(C)noc3n2)c(C)o1 84081681 WPAZPOHVFWCNJZ-LLVKDONJSA-N 379.416 4.362 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1 89832366 TXTAPKUTBHITSP-UHFFFAOYSA-N 377.410 4.098 0 40 GIAB COc1ccc(-c2nc(-c3ccc(OC(C)C)cc3C(F)(F)F)no2)nn1 545081704 QTFGQXIBYCGCNR-UHFFFAOYSA-N 380.326 4.008 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1C 20411837 TVFQSLDGQZPCGR-UHFFFAOYSA-N 398.484 4.496 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(Cc2ccccc2Cl)C1=O 409119177 RRWJGLMMMZMJPK-YBEGLDIGSA-N 391.254 4.485 0 40 GIAB O=C(c1ccsc1)N1C[C@@]2(CCN(Cc3ccc(F)cc3)C2)c2ncccc21 306125598 CVEOBUFRUCTLIX-QFIPXVFZSA-N 393.487 4.086 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)c1 32829742 NIGNTXMAIZATPX-UHFFFAOYSA-N 394.544 4.196 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@@H](c1ccc(Br)s1)CC(O)=N2 71282319 OZECQQYZMSWHDU-SECBINFHSA-N 382.283 4.239 0 40 GIAB O=C(Cc1ccc(F)c(Cl)c1)N[C@@H]1C[C@H]1c1ccc(Br)cc1 1538677858 XDTNFHPJLVFAAN-XJKSGUPXSA-N 382.660 4.456 0 40 GIAB COc1ccccc1NC(=O)N(Cc1cc(=O)[nH]c2ccccc12)CC(C)C 41076966 LJSUIEBDPDXRPX-UHFFFAOYSA-N 379.460 4.227 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1 223748262 VMXLOZHXJITYKR-VQTJNVASSA-N 378.501 4.212 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1 222850150 GIFWCCMLJPAWTM-GJZGRUSLSA-N 377.868 4.008 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225515122 QPDVUGMPSJUKFK-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCCCc1ccc(NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)cc1 220134416 KMBBJLSDWPVPJM-QGZVFWFLSA-N 388.533 4.131 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1ccc(C)c(C)c1 225016291 XCZZMCFFYLDKPC-CYBMUJFWSA-N 398.322 4.114 0 40 GIAB COc1cc(NC(=O)Nc2cnc(Oc3ccccc3F)nc2)cc(OC)c1 224290404 MUXJESKDLMIBMC-UHFFFAOYSA-N 384.367 4.069 0 40 GIAB CC[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(OC)c(C)c1 225016889 WWEKGSCXPZHOEI-QFIPXVFZSA-N 380.532 4.483 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1Cl 224973114 PPGQAYSRNGIUHM-MOPGFXCFSA-N 398.919 4.259 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c1 225177840 BOFDFYHEVSZHCB-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCCCc3ccccc3)cn2)C1 223963725 FNQHMPUUVNSJGV-ROUUACIJSA-N 382.577 4.483 0 40 GIAB COc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)c(OC)c1 77196765 JCPJZVOEJARAJK-UHFFFAOYSA-N 391.880 4.042 0 40 GIAB CCSc1ccccc1C(=O)NC[C@H](c1cn(C)c2ccccc12)N(C)C 77171658 DXLJIRHJNPNJEO-HXUWFJFHSA-N 381.545 4.323 0 40 GIAB CC(C)c1nc(Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)no1 222985981 VDGWUPHNVVKTSY-UHFFFAOYSA-N 391.880 4.238 0 40 GIAB C[C@@H](NS(=O)(=O)Cc1cccc(Br)c1)c1ccc2c(c1)CCC2 223247464 PKAKNDXSNKMFPO-CYBMUJFWSA-N 394.334 4.118 0 40 GIAB Cc1nc(-c2noc3ccc(C(=O)NCc4cc(F)cc(F)c4)cc23)cs1 96037859 JODSFCRUIGMFML-UHFFFAOYSA-N 385.395 4.468 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 95482515 DBPNVHQRQXKOBX-SFHVURJKSA-N 399.878 4.481 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H]1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1 257259941 LASQWEICIJDLCR-FQEVSTJZSA-N 398.478 4.414 0 40 GIAB Cc1nc(-c2ccccc2Br)sc1[C@@H](C)N[C@H](C(=O)O)C1CC1 635015976 JGJYRSRUQFQECO-OTYXRUKQSA-N 395.322 4.395 0 40 GIAB C[C@@]12CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)C[C@H]1C2(F)F 646536212 QAWWQYOSZJGAGE-DYESRHJHSA-N 385.458 4.394 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2CC[C@H](C(=O)O)[C@@H](C)C2)cc1 630557207 IJYJIKJXXJROCQ-YOEHRIQHSA-N 384.432 4.062 0 40 GIAB O=C(N[C@@H](CCc1ccccc1)c1ccccc1)N1C[C@H]2CC[C@H]1[C@H](CO)C2 663742886 JILHUMCWCGGXOD-UDIDDNNKSA-N 378.516 4.163 0 40 GIAB CC(C)Oc1ccc(-c2ccc(NC(=O)N(C)Cc3cn(C)nn3)c(F)c2)cc1 667134776 HXCDDBLPXJFBSZ-UHFFFAOYSA-N 397.454 4.072 0 40 GIAB CC1CC(N(C)C(=O)c2nc3c(o2)CCN(Cc2ccc(C(C)C)cc2)C3)C1 585112104 LHCUYTBQBXRWGU-UHFFFAOYSA-N 381.520 4.227 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccccc2)CC1 57406063 XALOSUHQJWIQEX-AWEZNQCLSA-N 378.303 4.143 0 40 GIAB O=C(NCCc1ccccc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1 64783357 GRHPQWSMEXRLOG-UHFFFAOYSA-N 392.299 4.014 0 40 GIAB CCOc1cc(CCC(=O)N[C@H]2[C@H]3CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2)on1 12162439 CVEIZZRFKMCLQU-ZZTDLJEGSA-N 398.503 4.103 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3ccc(C4SCCS4)cc3)CC2)c1 12615863 WXULOEKTDXVYDO-UHFFFAOYSA-N 384.570 4.436 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCCC3)cc2)CC1 13682324 HFVPFUBVZNDCKF-UHFFFAOYSA-N 397.950 4.207 0 40 GIAB CN(C)c1ccc(C[C@H](CO)n2cncc2-c2cnn(C3CCCCC3)c2)cc1 19654422 QDOWNJRIROKZIM-JOCHJYFZSA-N 393.535 4.094 0 40 GIAB Cn1c(CCC(=O)NCC(C)(C)c2ccc(F)cc2)nc2cc(Cl)ccc21 19714209 HAVFCRVLFAPYEH-UHFFFAOYSA-N 387.886 4.392 0 40 GIAB CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1/C=C/N(C)C 19960788 NBGJLWPTZMVFGV-VAWYXSNFSA-N 398.894 4.321 0 40 GIAB O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2ncccc2c1 244986209 JKPCGLIYOBHUIR-UHFFFAOYSA-N 377.425 4.223 0 40 GIAB CCc1cccc(CC)c1N(COC)C(=O)CN1c2ccccc2N[C@@H]1CC 4063896 OJXZOIGIYBACPM-NRFANRHFSA-N 381.520 4.417 0 40 GIAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1F 7616025 BOPMWHUHGKREAR-UHFFFAOYSA-N 387.414 4.150 0 40 GIAB c1cc(-c2cnc3nc(C4CCN(C[C@H]5CCCOC5)CC4)ccc3c2)ccn1 2086893984 AJZFVRPHWJRKQL-GOSISDBHSA-N 388.515 4.298 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207015387 SOCKJCMHHBBYHF-LBPRGKRZSA-N 389.427 4.171 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCS[C@@H](c2ccco2)CC1 219449551 RIPXVDVFPKGNJN-LJQANCHMSA-N 377.531 4.027 0 40 GIAB Cn1cc(-c2cncc(CNC(=O)NC(c3ccccc3)c3ccccc3)c2)cn1 575414776 QVFRHVXUQXHGBF-UHFFFAOYSA-N 397.482 4.071 0 40 GIAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl 40069804 FKXWVXPYWNPQME-ONGXEEELSA-N 381.234 4.140 0 40 GIAB COc1cccc([C@@H]2CCCN2Cc2nc(COc3ccc(F)cc3)no2)c1 40049859 NXXIPBQGBCPBQD-IBGZPJMESA-N 383.423 4.133 0 40 GIAB COc1ccc(N2C(=O)[C@@H](Oc3ccc(C)cc3C)[C@H]2c2cscn2)cc1 40157658 RDIXFYAWKHAZPY-UXHICEINSA-N 380.469 4.304 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@@H]3C2=O)c1 100580480 PIOFVHMFVWYPOQ-CCKFTAQKSA-N 376.456 4.173 0 40 GIAB Cc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)C[C@H](C)CC3 710285 XPFKTYRKSGLRSV-LLVKDONJSA-N 394.529 4.251 0 40 GIAB Cc1ccc(-c2noc(=O)n2CC(=O)Nc2ccccc2-c2ccccc2)cc1 1332583 LQWTXNVWAHKYSQ-UHFFFAOYSA-N 385.423 4.117 0 40 GIAB O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1 1399002 YCFBWXMAKHHVNX-ZZXKWVIFSA-N 394.652 4.161 0 40 GIAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCC1 2352828 AKXRPNVUBKWSBL-UHFFFAOYSA-N 392.484 4.115 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1F 2652299 RPBWHHHYRSTNKB-UHFFFAOYSA-N 388.826 4.465 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1 3231864 LDFIZJVSTWAEIO-UHFFFAOYSA-N 385.435 4.218 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCCCC2)s1 3269006 QWRFJDCDHMDZRJ-UHFFFAOYSA-N 376.551 4.473 0 40 GIAB C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1 3277877 XHPRNNZXAQDAPX-AWEZNQCLSA-N 395.484 4.060 0 40 GIAB CC(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 3279053 IGDASMODWDYKJY-SECBINFHSA-N 384.288 4.466 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1 3296354 DBZWOHKDBMFAAA-LBPRGKRZSA-N 391.265 4.153 0 40 GIAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccccc1 3302087 QSCTWSDVRYKWNF-UHFFFAOYSA-N 388.467 4.324 0 40 GIAB Nc1sn(-c2ccccc2Cl)c(=S)c1C(=O)NCc1ccccc1 3312664 WVGRMKWALKSJFX-UHFFFAOYSA-N 375.906 4.434 0 40 GIAB CC(=O)Nc1ccc(Nc2c3c4c(cccc4[nH]c2=O)C(=O)c2ccccc2-3)cc1 3656753 OGUFCJIYIINGFG-UHFFFAOYSA-N 395.418 4.442 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl 4120168 XBPAIVKAPYGFTD-UHFFFAOYSA-N 380.847 4.292 0 40 GIAB O=C(COc1ccccc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 4120439 BHZATNLLBOVJLP-UHFFFAOYSA-N 394.418 4.216 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1 4505760 CZVQOGWDTDNTFP-UHFFFAOYSA-N 378.831 4.121 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc2C)c1 4651902 IZCRGWVTRRVKRB-WTTBNOFXSA-N 382.485 4.197 0 40 GIAB Cc1c(OCC(=O)N2CCC[C@H](C)C2)ccc2c3c(c(=O)oc12)CCCCC3 4747525 NAUFEQTVWRWZJF-HNNXBMFYSA-N 383.488 4.008 0 40 GIAB Fc1ccc(-c2cc3nc4c(c(NCCCn5ccnc5)n3n2)CCCC4)cc1 4902571 SRGTXNGSDYTZDF-UHFFFAOYSA-N 390.466 4.113 0 40 GIAB Cc1c(/C=C/c2cc[n+](C)cc2)c2ccccc2n1CC(=O)NC1CCCCC1 4932914 CHGSMDPMKAWKBH-UHFFFAOYSA-O 388.535 4.394 0 40 GIAB Cc1ccc(NC(=O)c2cccn(Cc3c(F)cccc3Cl)c2=O)cc1F 5269555 WAVLAGSPVOGBFW-UHFFFAOYSA-N 388.801 4.389 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(F)c2)N1c1ccccn1 5301846 UTIGRYXBTFWSFY-IBGZPJMESA-N 390.345 4.216 0 40 GIAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)N1CCC3CC1 5345788 AUTGGTQZZUDSCH-UHFFFAOYSA-N 384.892 4.482 0 40 GIAB CC(C)CCn1c(SCC(=O)Nc2ccccc2F)nc2ccccc2c1=O 5491976 KUGWVDSKVNXKJT-UHFFFAOYSA-N 399.491 4.313 0 40 GIAB COc1cc(C(=O)OCC(=O)Nc2ccccc2)cc(Cl)c1OCC(C)C 5835557 ITGCCWHZADBJQX-UHFFFAOYSA-N 391.851 4.179 0 40 GIAB CC(C)CC(=O)Nc1ccc(C2=NN=C(NCCc3ccccc3)SC2)cc1 5975342 GWAZNSHXHIBEGR-UHFFFAOYSA-N 394.544 4.310 0 40 GIAB C[C@H](NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)c1ccccc1 6084145 IWSUBQOIHMWWLI-QWHCGFSZSA-N 396.270 4.181 0 40 GIAB COc1ccc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(OC)c1 6099404 ZIHGOZOGJFQGLW-UHFFFAOYSA-N 398.271 4.028 0 40 GIAB Cc1cc(C)n2c(SCC(=O)N(c3ccccc3)C3CCCCC3)nnc2n1 6172092 DCBHQUHPKQNWKM-UHFFFAOYSA-N 395.532 4.199 0 40 GIAB FC(F)(F)c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 6252598 FGDMYNTXDFDLJA-UHFFFAOYSA-N 390.756 4.187 0 40 GIAB COc1cc2sc(NC(=S)NC(=O)c3ccccc3)nc2cc1Cl 6646156 NRQIGIDCWAMLBQ-UHFFFAOYSA-N 377.878 4.085 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1cc(C)cc(C)c1 6662749 NIUQTAZCIYFWGX-UHFFFAOYSA-N 379.460 4.089 0 40 GIAB Brc1ccc(-n2nnnc2COc2ccc3ccccc3c2)cc1 6760230 JGVFFQDNKDRPNP-UHFFFAOYSA-N 381.233 4.157 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1nc(-c2ccccc2)ccc1=O 6767269 SMXRTUUZGZQLPR-IBGZPJMESA-N 381.863 4.462 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)cc1 6787329 GYMFBVVOBBYQMZ-UHFFFAOYSA-N 377.520 4.086 0 40 GIAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(Oc2ccccc2)cc1 7046746 MOHXBNSVTDVIHL-UHFFFAOYSA-N 392.455 4.127 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C(=O)N2CCCCC2)c2ccccc2)o1 7086691 KUZPHHZQCUIZGN-KRWDZBQOSA-N 383.473 4.484 0 40 GIAB Fc1ccc(-n2c(SCCc3ccncc3)nnc2-c2ccncc2)cc1 7112115 CEWFBXIBNXJDIW-UHFFFAOYSA-N 377.448 4.198 0 40 GIAB COc1ccc(-c2nc(COC(=O)c3cccc(NC(C)=O)c3)cs2)cc1 7706982 BNBFKEDLNVNQNH-UHFFFAOYSA-N 382.441 4.134 0 40 GIAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1)C(=O)c1ccccc1 7881463 UHDMWFGYSROWNM-APWZRJJASA-N 399.874 4.206 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)o1 8130968 BVOWBKSSOQUSRM-UHFFFAOYSA-N 386.455 4.167 0 40 GIAB CCNc1nc(SCC(=O)c2ccc3c(c2)OCCCO3)nc2ccccc12 8157160 KARNEXRXLHBHAE-UHFFFAOYSA-N 395.484 4.198 0 40 GIAB COCc1c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)sc2cccc(F)c12 8232356 MJHDYEJLCBZXMU-UHFFFAOYSA-N 398.459 4.331 0 40 GIAB Cc1[nH]c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc1Cc1ccccc1 8719254 WEBZRLXYOOWLOU-MRXNPFEDSA-N 394.544 4.494 0 40 GIAB CC[C@H]1CCc2sc(C(=O)N3CCC(c4nnc5ccccn45)CC3)cc2C1 9614009 VXQURFPNVULJDF-HNNXBMFYSA-N 394.544 4.326 0 40 GIAB O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1cc(F)cc(F)c1 10516396 YDDLITSTYKBOKS-QGZVFWFLSA-N 383.416 4.233 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2cc(-c3ccccc3)ncn2)cc1 11903075 KIZLZOOQOIJOJT-UHFFFAOYSA-N 393.468 4.051 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(Br)cc1 11913870 DJUUIDYAGWXUKX-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@@H](C)O)cc1OC 12185550 XKEAYJFXXONYFP-CQSZACIVSA-N 386.467 4.016 0 40 GIAB Cc1ccc(F)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 12508404 RMCYSBKIBUCXSA-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ncccc1O 12527224 HTGVQTJFGXHYMO-UHFFFAOYSA-N 379.363 4.490 0 40 GIAB COc1ccc(-c2nc(CSc3nnc(C)n3-c3cccc(C)c3)no2)cc1 12538670 NBVDVFYSTHJDNC-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2cccs2)cc1F 12755207 BJZGFGGJKWQIQR-UHFFFAOYSA-N 398.459 4.420 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](C)c1cccc(Cl)c1 12757830 FGSSLXIEDVXXKC-CYBMUJFWSA-N 381.863 4.203 0 40 GIAB COc1cc(OC)c(C(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc1OC 12786256 RVCBWVYOQOTHSF-QGZVFWFLSA-N 397.475 4.106 0 40 GIAB CCc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 12949593 AQHPDAXLMFQYNU-CQSZACIVSA-N 387.277 4.003 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NC3CCCCC3)s2)c1C 14115644 WSCYXIRPPMLHMF-UHFFFAOYSA-N 392.550 4.405 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(C)n1C 14117407 KBXKRXDNDGOUTD-UHFFFAOYSA-N 384.483 4.425 0 40 GIAB CCCC(=O)N1CC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)NCC)C1 19501043 VILYDEKAYZSBSO-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)on2)cnn1C 19554252 VYOYFPUZNROAAQ-UHFFFAOYSA-N 376.391 4.442 0 40 GIAB Cc1nn(C)c(C)c1CN(C(=O)[C@@H](C)Oc1cccc(C(F)(F)F)c1)C1CC1 19577760 CYMACNQWKCMSFV-CQSZACIVSA-N 395.425 4.014 0 40 GIAB O=C(N[C@@H](NCc1ccco1)C(Cl)(Cl)Cl)c1ccccc1Cl 19790477 ORCCSZHTNVXTAP-CYBMUJFWSA-N 382.074 4.149 0 40 GIAB O=C(O)c1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1O 20139065 XNZSUFUWNSKLOH-UHFFFAOYSA-N 386.201 4.258 0 40 GIAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc21 21278590 OWMDBYYLBOGZTN-UHFFFAOYSA-N 393.512 4.209 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 23140472 XLLOBNDVMPUKMQ-CYBMUJFWSA-N 384.461 4.218 0 40 GIAB O=C(CCNC(=O)c1ccsc1)Nc1nc(-c2c[nH]c3ccccc23)cs1 23293377 SCQYOZJYQYBAMF-UHFFFAOYSA-N 396.497 4.112 0 40 GIAB C[C@@H](OC(=O)c1ccc2nc(N)sc2c1)C(=O)Nc1ccc(C(C)(C)C)cc1 23741827 VGMIDVDRPCGUFI-GFCCVEGCSA-N 397.500 4.360 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccccc1OC(F)F 24809393 IGKWYCDQSWZMOJ-UHFFFAOYSA-N 376.359 4.115 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1cnn(Cc2cccc3ccccc23)c1 28230615 VBOSVFNXMNBNNZ-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)cc1 28287023 LOVHCNZYJWJEFC-CYBMUJFWSA-N 392.411 4.094 0 40 GIAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O 32115747 ASIVSIQEVKRGCG-ATVHPVEESA-N 383.425 4.078 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H]2CCc3ccccc32)cc1 32843554 HVJIOJPYPIVGSW-QFIPXVFZSA-N 376.456 4.217 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)N(Cc1ccccc1)c1ccccn1 32873915 ZCNAKQPMBAYCMA-UHFFFAOYSA-N 392.480 4.178 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccc(CN3CCCC[C@H]3C)cc2)oc1C 36397837 BXNRJBDEXZNHQB-QGZVFWFLSA-N 396.531 4.414 0 40 GIAB O=C(CCSc1ccccc1)N1CCC(Cn2cnc3ccccc32)CC1 36708694 QWDUAXNWIASFKC-UHFFFAOYSA-N 379.529 4.457 0 40 GIAB Cc1ccc(-n2nnc(C(=O)N[C@H](C)c3ccccc3)c2-c2cccnc2)cc1 38487481 JTUMTOXLHRQIJT-QGZVFWFLSA-N 383.455 4.129 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3cccc(N4CCNC4=O)c3)n2)cc1 45764536 SGZPKWTUHMPGOT-UHFFFAOYSA-N 392.484 4.154 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3C)ccc1OCCc1ccccc1 49548283 WQYDCBVURWGMGH-KRWDZBQOSA-N 377.444 4.174 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccc(C)cc2C)nc2cc(C)[nH]c2c1=O 67238897 WOEVTAKEUWYHEO-HNNXBMFYSA-N 398.532 4.352 0 40 GIAB COc1ccc2ccccc2c1CNCc1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1 67669053 RCWDAGYDBGKDRM-QZTJIDSGSA-N 391.515 4.147 0 40 GIAB CCCN1CCCC[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216420 IVYZDIOKVSMFRW-LJQANCHMSA-N 388.556 4.076 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@H]2CCCN(C(=O)Cc3ccccn3)C2)n1 72353907 XXVIZNJAIWDEQP-QFIPXVFZSA-N 385.511 4.325 0 40 GIAB Cc1nccn1-c1cccc(C2CCN(C(=O)CCCc3ccccc3)CC2)n1 72378993 FMABEVSVXGFPKP-UHFFFAOYSA-N 388.515 4.305 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2cncc(Oc3ccc(F)cc3)n2)s1 72383999 ZVHBCBYKQKBGTR-KRWDZBQOSA-N 398.463 4.459 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@@H](NC(=O)Cc2ccsc2)C1 72396223 LSDFBCGHNIGBHD-IBGZPJMESA-N 379.529 4.365 0 40 GIAB O=C(CCc1cccc(F)c1)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1 84535993 ZYUSPPWJCOHYAU-GMAHTHKFSA-N 380.507 4.271 0 40 GIAB CC1(C)[C@H](NCc2cccc(NC(=O)[C@@H]3CCCO3)c2)C[C@@H]1c1ccccc1 96009167 NQTRESXYLUTSBX-BHIFYINESA-N 378.516 4.476 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(Br)s2)sc2cccc(OC)c21 97551159 KWICLFSGICWJNG-BMRADRMJSA-N 397.319 4.296 0 40 GIAB Cc1ccc(F)c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c1 102833573 LQGSWQWKBQILKK-NILVNCKXSA-N 388.874 4.313 0 40 GIAB C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 104889639 OVNYPLYLPGHCBJ-DPJNIZKKSA-N 381.472 4.004 0 40 GIAB CN(C)Cc1nc(N[C@H]2C[C@H]3CC[C@H]2O3)c2c(-c3ccccc3)csc2n1 108356079 BKJPBQGZMPKFEK-HYVNUMGLSA-N 380.517 4.152 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219599211 LRWSTAHGXSWPEP-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 222932573 GSKOHPTUSOMOBP-LEWJYISDSA-N 392.528 4.206 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccccc1C(C)(C)C 223714596 IDMJZHAIAUAMIJ-FQEVSTJZSA-N 385.504 4.345 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1C 223853489 MVJURAIEJJPNCB-RTWAWAEBSA-N 392.528 4.403 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)ccc1Cl 224110214 ZPKYRESKNODWLX-QGZVFWFLSA-N 387.907 4.280 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1nnc(SCC(C)C)s1 225172333 YMNVEPCIDOUEEQ-LBPRGKRZSA-N 381.523 4.091 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1nnc(-c2ccccc2)s1 225786590 HKVAIRWJNHMCQL-CQSZACIVSA-N 379.485 4.490 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@H]1CCCN1c1ccccn1 253470900 AEIJCTDAIOHVDD-JOCHJYFZSA-N 385.511 4.389 0 40 GIAB Cc1cc([C@@H]2CCCCN2C(=O)c2ccc(O)cc2)nc(-c2c(C)noc2C)n1 257286781 PNADYXCGMXMUHT-IBGZPJMESA-N 392.459 4.130 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCCN3CCC[C@H](C)C3)cc2)CCCC1 260816890 RREPQCCBYSDEPQ-IBGZPJMESA-N 388.552 4.475 0 40 GIAB CCOc1cc(C=O)ccc1OCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 408599326 GBUTTXHRGCUWHT-UHFFFAOYSA-N 396.468 4.347 0 40 GIAB CC1(C)OC(=O)C([C@@H](c2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409121811 YBDJRGSKYOTUOA-KRWDZBQOSA-N 383.831 4.406 0 40 GIAB CC(C)N(CC(F)(F)F)C(=O)CSCc1ncc(Cl)cc1Cl 579628905 IUSFUQMDPNCOMO-UHFFFAOYSA-N 375.243 4.421 0 40 GIAB CC(C)n1cc([C@@H]2OCC[C@H]2NC(=O)NCc2cccc3ccsc23)cn1 665217066 XCTUIQMXYRFQRZ-MSOLQXFVSA-N 384.505 4.008 0 40 GIAB O=C(Nc1ccc[n+]([O-])c1)c1cc(-c2ccccc2Cl)nc2ccccc12 1133371738 OAKUPRNIAYTBBA-UHFFFAOYSA-N 375.815 4.441 0 40 GIAB Cc1cc(C(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)ccc1-n1cccn1 1524023681 NLBAATVZDLVPAJ-UHFFFAOYSA-N 391.471 4.409 0 40 GIAB Cc1cc(C)c2oc(N3CCC[C@@H]4[C@H](NC(=O)C(C)(F)F)C(C)(C)[C@@H]43)nc2c1 1615058129 FTURZIZKONXYMH-XOKHGSTOSA-N 391.462 4.209 0 40 GIAB Cc1ccc([C@H]2SCC(=O)N2c2ccc(I)cc2)cc1 712387 BCTQYOYTSOECRR-MRXNPFEDSA-N 395.265 4.378 0 40 GIAB Cc1c(CC(=O)O)c2c(n1-c1ccc(Br)cc1)CC(C)(C)CC2=O 753965 IABYYSWYGKJBAK-UHFFFAOYSA-N 390.277 4.330 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCOCC1 991107 GKQSDEXRCFIQQQ-UHFFFAOYSA-N 397.272 4.137 0 40 GIAB CCCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2OCC)cc1OC 1324311 LYCJIZUJCBONDG-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)C1CC1 1333820 KTZNWEXPSJGZBC-NRFANRHFSA-N 382.529 4.082 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2OC)cc1 2105562 DQOKXAPRQQEBJF-BGWNEDDSSA-N 395.499 4.212 0 40 GIAB biogenic CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(Cl)c1 2442310 PANFOOZBPJAONI-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)N2C(=O)[C@H](C)SC2=N1 2463213 ILJLBSMMLXPGSG-KBXCAEBGSA-N 386.517 4.410 0 40 GIAB COc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OC(C)C 3293987 SYWWHNGMBMFQAH-UHFFFAOYSA-N 381.428 4.312 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1 3325656 AEYBWLMSPNXJBG-UHFFFAOYSA-N 380.444 4.229 0 40 GIAB COc1ccc2nc(SCc3cc(=O)n4c(n3)sc3ccccc34)[nH]c2c1 3433109 NSFGFRLTFVBBCJ-UHFFFAOYSA-N 394.481 4.086 0 40 GIAB CC(=O)N1c2ccccc2C(=O)[C@H]1Sc1nc(C)cc(-c2ccccc2)n1 3529841 MUPGCZWMEJWXFL-HXUWFJFHSA-N 375.453 4.120 0 40 GIAB CC(C)N(C(=O)CSc1nnc2sc3ccccc3n12)c1ccccc1 4063931 PFKZEWNHVSOSTJ-UHFFFAOYSA-N 382.514 4.478 0 40 GIAB O=C(CS[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)Nc1nccs1 4108964 SSTZCBXYYSDHOF-IBGZPJMESA-N 395.509 4.170 0 40 GIAB CN(C)CCCN(C(=O)c1cccc(F)c1)c1nc2ccc(F)cc2s1 4359572 SZBLBBHVIZLDOM-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB Cc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c1 4375441 PUIIJKDFLRHMMK-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB O=C(/C=C/c1cccs1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 4583439 YWANYNSWDHNYEM-GQCTYLIASA-N 389.933 4.373 0 40 GIAB O=c1c2sccc2n(Cc2c(F)cccc2Cl)c(=O)n1-c1ccccc1 4882228 SFZFRNUVPJVEEN-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2cccs2)cc1 5002110 QMEMATSZIMHEPN-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB COc1ccc(-c2c(NC(=O)CC(C)C)n(C)c3ccccc3c2=O)cc1OC 5267246 DJRPVUWWJXZIBR-UHFFFAOYSA-N 394.471 4.207 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3cccc(Br)c3)CC2=O)cc1 5477287 XCDNAWJCQAJPSR-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 5550083 FMDPNASTSIXYBT-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB O=C(O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)Sc1ccccc1O2 5582820 HLWZPJOXFABBFJ-UHFFFAOYSA-N 399.449 4.443 0 40 GIAB Cc1noc(C)c1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 6216477 YVEWAKGKIQAWTR-UHFFFAOYSA-N 380.425 4.278 0 40 GIAB COc1ccc(-c2nnc(SCCOc3ccc(C(C)(C)C)cc3)n2N)cc1 6510778 PGFREOPQWJVHSX-UHFFFAOYSA-N 398.532 4.136 0 40 GIAB C=CCOc1cccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1 6614046 YFJGBWHELHBNMX-LDADJPATSA-N 396.424 4.396 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1Cl)NC[C@@H]1COc2ccccc2O1 6837426 MPWMJDWZAPAIDT-CQSZACIVSA-N 396.270 4.109 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 7077894 CRTBTUKDJSUEBH-AAIQCTMTSA-N 387.379 4.083 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)c(Cl)c1 7706244 DPCSPQOHSVIGEF-LBPRGKRZSA-N 375.259 4.407 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(O[C@@H](C)C(=O)Nc2ccccc2)cc1 7982445 XMBLSARNJYYOMS-INIZCTEOSA-N 390.439 4.354 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1nc2ccccc2s1 8349437 BYJWJPYKJIVXPC-OAHLLOKOSA-N 391.500 4.029 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)c(C)c1 8369059 NKFRSDPPGHFBMU-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 8394047 ZGYPCNHIDHSNDG-KRWDZBQOSA-N 395.503 4.277 0 40 GIAB O=C(CSc1ccc(F)c(Cl)c1)Nc1cc(Cl)ccc1-n1cncn1 8404363 AKPHGCIXIBJYFT-UHFFFAOYSA-N 397.262 4.444 0 40 GIAB Cc1ccc([C@@H]2N(c3ccccc3)C(=O)C[C@H]3C(=O)Oc4ccccc4N32)cc1 9264827 BDFTVPOSNKHBRD-NZQKXSOJSA-N 384.435 4.225 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cnc21 9586394 OIFNMNGTAHEFLI-UHFFFAOYSA-N 386.459 4.328 0 40 GIAB COCCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1 9622546 IHMBOVMYYQKXKT-UHFFFAOYSA-N 394.866 4.271 0 40 GIAB CC(=O)N1CCC(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)CC1 11706592 VXLXNCIEDDQUPP-UHFFFAOYSA-N 393.512 4.084 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@H](C)Oc3ccccc3Cl)n2)cc1 12111415 HAACKQSHXJCGQY-NSHDSACASA-N 389.864 4.273 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)c2cc(C(C)C)nn2C)cc1 12162426 OLTCEPRGEMPZBB-UDKICSLYSA-N 381.520 4.254 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ncoc1-c1cccs1 12338287 SUANELMCDWLIHH-UHFFFAOYSA-N 389.864 4.145 0 40 GIAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)cc3)c3ccccn23)cc1 12342001 ILEKKIWSZKVWKO-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cncc(Br)c1 12546114 DWKRQEUUCAWSCQ-UHFFFAOYSA-N 388.187 4.181 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)/C=C/c1cnn(-c2ccccc2)c1 12552712 WNBWTHXAAJYMTB-ZRDIBKRKSA-N 379.435 4.082 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(N5CCOCC5)cc4)cc3c2C1 12639354 IDTDPMWTGJGILF-MRXNPFEDSA-N 389.499 4.382 0 40 GIAB CSc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1 12787858 WHZJYHTXRMTZDX-KRWDZBQOSA-N 396.493 4.252 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 12788165 JTARFXHTCGATKZ-INIZCTEOSA-N 397.327 4.484 0 40 GIAB COC(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 12918486 BTVLLOVGTIOFGP-KPKJPENVSA-N 377.362 4.164 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@@H]2CCCc3ccccc32)c1 12934675 AVITWMLWZHBXSF-YADHBBJMSA-N 394.515 4.035 0 40 GIAB COc1cc(C)c(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1OC 12946692 LVJWGZSBKVVYEI-UHFFFAOYSA-N 393.399 4.369 0 40 GIAB Nc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)ccc1Cl 14808076 DWQQMUVFOMEMDF-UHFFFAOYSA-N 392.839 4.454 0 40 GIAB COCCCNc1nc(Nc2ccc(C)cc2)c2cnn(-c3ccccc3)c2n1 17042483 GKOKFCGIPJAYIN-UHFFFAOYSA-N 388.475 4.316 0 40 GIAB S=C(NCCSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 18138125 NLGHQIMMRYXTGE-UHFFFAOYSA-N 380.922 4.190 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)(C)C)C1 19082556 FRCILEXJPCDEFK-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)C3CCC3)CC2)n1 19084706 PJDAXFFOBXBVNU-UHFFFAOYSA-N 378.520 4.342 0 40 GIAB Cc1ccc([C@H](Cc2ccsc2)NCc2cnn3c(C)cc(C)nc23)nc1 19215652 XIAXWZDTRLMRJY-FQEVSTJZSA-N 377.517 4.185 0 40 GIAB CCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)CCC2 19706206 RKQMHFPBHKIXCQ-HXUWFJFHSA-N 396.510 4.341 0 40 GIAB COC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 19923672 ZLTWMIIWDSCMMT-NAVOZUGXSA-N 399.490 4.464 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(OC)c1Cl)NCC2 20506991 PJEZGMVCSXTLHC-FQEVSTJZSA-N 391.895 4.390 0 40 GIAB COc1cccc(-c2nc(COc3ccc(-c4nnco4)cc3)cs2)c1OC 23105303 BLPBYQLWVMKYEG-UHFFFAOYSA-N 395.440 4.456 0 40 GIAB C[C@H](Sc1nnc(NC2CCCCC2)s1)c1nc2ccccc2c(=O)[nH]1 23631710 DHKGDLDINZVZOQ-NSHDSACASA-N 387.534 4.373 0 40 GIAB Cc1ccc2[nH]c(C)c(CC(=O)Nc3ccc(NC(=O)NC4CC4)cc3)c2c1 24784428 IRJPCGSNWSKAFN-UHFFFAOYSA-N 376.460 4.250 0 40 GIAB O=C(c1csc2c1CCCC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24808673 CTFCFNQKMRIABT-UHFFFAOYSA-N 395.450 4.003 0 40 GIAB C[C@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@H](C)O1 25460626 GEDIGRSEOACYJL-GJZGRUSLSA-N 386.546 4.198 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1 26793931 LCMBJRKOVRYOCK-UHFFFAOYSA-N 380.492 4.405 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1 26805303 RKFHGFMMWIDSMW-STZFKDTASA-N 390.439 4.315 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)/C=C/c2ccc(C)cc2)cc1OCC 27460302 QAVMZXHTNWNRRH-JLHYYAGUSA-N 393.443 4.494 0 40 GIAB Cc1ccc(OCc2nnc(NC(=O)COc3cc(C)cc(C)c3)s2)cc1 28289393 WUYVTKPLSBAKKR-UHFFFAOYSA-N 383.473 4.060 0 40 GIAB Cc1c(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)sc2ncn(C)c(=O)c12 29765871 RGXBUKXWOCQFQM-UHFFFAOYSA-N 395.528 4.232 0 40 GIAB CCOC(=O)c1cc(Cn2c(C(=O)c3ccccc3)nc3ccccc32)c(C)o1 30952785 OVQNFBVMJXCLNN-UHFFFAOYSA-N 388.423 4.394 0 40 GIAB O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)[C@H]1CCCC[C@H]1C(=O)O 32609994 HILJTULJKXFGME-QWHCGFSZSA-N 396.274 4.068 0 40 GIAB CC(=O)c1ccc(OCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 32870984 OXLAOIFNZFXKAF-UHFFFAOYSA-N 377.444 4.099 0 40 GIAB CC(C)(C)n1ncc(I)c1-c1cc(F)c(F)cc1F 36377914 NCDAVFKZJLTDCS-UHFFFAOYSA-N 380.151 4.327 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1Cl 37133236 WLOAUMBSBWRUQD-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB C[C@H](c1nc2ccccc2n1CCCCOc1ccccc1)N1CCOCC1 39917027 OUTKYVIRESPEOQ-LJQANCHMSA-N 379.504 4.289 0 40 GIAB C[C@@H](C1CC1)N(C(=O)CCNC(=O)c1ccco1)c1cccc(C(F)(F)F)c1 40119325 ZRQXITKCLWENLP-ZDUSSCGKSA-N 394.393 4.250 0 40 GIAB Cc1ccc(/C=C/c2ccnc3nc(N4CCc5ccccc54)[nH]c(=O)c23)cc1 40388567 BYHUYVRJXMHPSW-ZHACJKMWSA-N 380.451 4.491 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)cc1Cl 44904840 QJJPWJXLECMYJP-SFHVURJKSA-N 391.851 4.321 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC[C@H]1c1ccc[nH]1 48286909 VGGIPRLTNZQMQY-KRWDZBQOSA-N 385.464 4.475 0 40 GIAB Cc1ccc(CN2C(=O)c3ccccc3N[C@@]23C(=O)Nc2cc(F)ccc23)cc1 48302205 KCUIOJMLZAOZEY-HSZRJFAPSA-N 387.414 4.007 0 40 GIAB Cc1ccsc1-c1nnc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)o1 49409417 CKPWMXMOCIOFEL-UHFFFAOYSA-N 383.351 4.186 0 40 GIAB COc1ccc2c(c1)S[C@@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N2 49551567 WMHDBCZUUKHFLU-HNNXBMFYSA-N 397.283 4.444 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2cc(Cl)ccc2Cl)c1 51355980 TVDAJAURCOVWGN-UHFFFAOYSA-N 397.214 4.211 0 40 GIAB CC[C@H](NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1)c1cccs1 57243537 XELPRMNNUHPHOF-KRWDZBQOSA-N 377.554 4.070 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c(-c2ccc(F)cc2)n1 57508651 NZMUIALWAYXMQY-UHFFFAOYSA-N 393.462 4.176 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OCCN(C)C)cc3)CCCC2)cc1 58811114 PKBSPQUBFLYSBD-UHFFFAOYSA-N 382.504 4.086 0 40 GIAB O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 59195209 YHKCEFGGXYUMIH-MOSHPQCFSA-N 387.366 4.389 0 40 GIAB Cc1nc2c(cc(OCC(=O)NCc3c(C)noc3C)c3ccsc32)s1 67761518 CMMMSKIZFSBBAF-UHFFFAOYSA-N 387.486 4.119 0 40 GIAB O=C1CCCN1Cc1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1 71964436 VOBHHFPTLLFNIP-UHFFFAOYSA-N 383.801 4.488 0 40 GIAB CN1CC[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]1c1ccc(Cl)cc1 89375125 IJHLXQBYWPNKRV-MJGOQNOKSA-N 381.278 4.237 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1)c1ccccc1 96119023 UDQDUPQKVCAKHJ-MRXNPFEDSA-N 395.484 4.167 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)O[C@@H](c1ccccc1)c1cccc(F)c1 102138465 AFLFFHINRPHJMR-DEOSSOPVSA-N 387.410 4.473 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCS[C@H](c2cc(F)ccc2F)CC1 219340403 AXOWJXXVSSYRBA-SFHVURJKSA-N 380.435 4.494 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc(C)c1Cl 222693120 UZOMHCJBXZSZGJ-GJZGRUSLSA-N 389.879 4.373 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)CC1 222803992 UMYGSIDNZAQWDJ-UHFFFAOYSA-N 396.531 4.475 0 40 GIAB CSc1ccc(S(=O)(=O)NC2CCCCCC2)cc1NC(=O)C(C)C 222937842 ZPERQKWICWVGAH-UHFFFAOYSA-N 384.567 4.004 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1cccnc1 222957659 XCLRTNOWMQMTID-RTWAWAEBSA-N 391.544 4.348 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 223026045 GHJZNFZSJPTLIQ-MGPUTAFESA-N 391.895 4.398 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 223047649 MZDTYKZBCXBAHA-VQTJNVASSA-N 384.549 4.007 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc2ccccc2c1 223610257 CUKQLYCNCFZFNZ-QFIPXVFZSA-N 379.456 4.201 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCC1CCCCC1 224079927 YFAQEQMSTIPQRQ-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCOc1ccc(Cl)cc1 224177336 WNWDDRPOYPWBGZ-UHFFFAOYSA-N 394.707 4.145 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224734265 DYTUGCMZYCQAJD-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224866977 JXMOEHQHVLENKR-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225009938 GQHYQOSEJKSJDN-QUCCMNQESA-N 396.531 4.014 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)ccc1Cl 225063470 ROFFCHCRPXACRP-SFHVURJKSA-N 395.908 4.192 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225072312 JGPDWBSCALTHKQ-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB COc1ccc(NC(=S)N[C@@H](C)COc2ccc(C)cc2)c2cccnc12 225643991 HAQHYGVRLMEUKL-HNNXBMFYSA-N 381.501 4.306 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3cc(C)ccc3C)n2)cc1 225829718 ZPGYARQHBUUJDJ-UHFFFAOYSA-N 382.489 4.239 0 40 GIAB CCCCOc1ccc(NC(=O)[C@](C)(OCC)C2CC2)cc1C(=O)OCC 225836029 MCUSJJCEOGVXBC-OAQYLSRUSA-N 377.481 4.186 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1 225836780 LNBQOJIUURWMIC-UHFFFAOYSA-N 392.459 4.390 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)CCSc3ccccc3)C[C@@H]2c2ccccc2)n1 238927835 UUHOHBFKASVVHS-WOJBJXKFSA-N 393.512 4.270 0 40 GIAB COc1ccc(-c2cnc3n2C[C@H]2CN(Cc4cccc(F)c4)C[C@H]2C3)cc1 306125557 CTTOWBRNCXUOFD-RTBURBONSA-N 377.463 4.002 0 40 GIAB O=C(c1cc(-c2cccs2)on1)N1CCC(Oc2ccncc2Cl)CC1 390826366 JFJZUZDONSUTTK-UHFFFAOYSA-N 389.864 4.135 0 40 GIAB COc1cc(C(=O)NCCSCc2cccc(Cl)c2)cc(OC)c1OC 408576477 VWOFJXHTHAQTFL-UHFFFAOYSA-N 395.908 4.029 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3nccc4ccccc34)no2)c1)[C@@H]1CCCO1 507689047 FNAQDBGLERZMJG-SFHVURJKSA-N 386.411 4.069 0 40 GIAB Cc1noc(C2CC2)c1NC(=O)N1[C@H]2CC[C@H]1c1cnc(C(C)(C)C)nc1C2 529060123 PHPIHSPEWNKGFA-BBRMVZONSA-N 381.480 4.242 0 40 GIAB Cc1ccc(Cc2n[nH]c(=NC(=O)N3Cc4cccc(Cl)c4C3)s2)cc1 558336290 ZTWFPVVQZHAMPT-UHFFFAOYSA-N 384.892 4.060 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC[C@@H](Oc2ccncc2Cl)C1 575609927 BXTIXQDEQKXGPM-OAHLLOKOSA-N 395.286 4.226 0 40 GIAB O=C(NCc1nccnc1-c1ccncc1)C1(c2ccc(Cl)cc2)CCCC1 575620999 SMFQOZJXGOEKCR-UHFFFAOYSA-N 392.890 4.320 0 40 GIAB Cc1nn(CCCOc2cccc3ccccc23)c(C)c1[C@@H]1CCCC(=O)N1 664095526 GTSFCUJTYWUFBV-FQEVSTJZSA-N 377.488 4.463 0 40 GIAB CCCn1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c1C 1615153519 BYQJZSCWYNCWNT-UTKZUKDTSA-N 398.526 4.260 0 40 GIAB CCc1ccc(-c2nnc([C@@H](CC)c3ccc(F)cc3)o2)cc1S(C)(=O)=O 1615544958 CMZFKCALDOQECZ-KRWDZBQOSA-N 388.464 4.384 0 40 GIAB Cc1noc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 1848353658 HCMARFXAXKPBED-SFHVURJKSA-N 377.444 4.123 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc1 624304 OFYYXAOPPAOCEU-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12 886845 MVAKSTKOPBLDEH-UHFFFAOYSA-N 395.463 4.247 0 40 GIAB CCOc1ccc([C@H]2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1 1411897 YQINECUFFGKYPK-NRFANRHFSA-N 376.481 4.429 0 40 GIAB CCCCn1cnc2c(SCc3ccc(Br)cc3)nc(N)nc21 1681637 QNBRMPPIKDCBRD-UHFFFAOYSA-N 392.326 4.263 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1OCC 3329413 AOXOBUBRVIHQNK-UHFFFAOYSA-N 394.370 4.125 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 3482760 JTWCGSAVUHQFJD-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB C[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 3505208 UDWVLWIAEUHLJO-MRXNPFEDSA-N 380.488 4.062 0 40 GIAB Cc1ccccc1-n1nc2c(c1NC(=O)[C@H](C)Oc1ccccc1)CSC2 4088690 BMEDKSFDJLEABV-HNNXBMFYSA-N 379.485 4.334 0 40 GIAB Cc1ccc(NC(=O)NCCNc2nc(C)nc3sc4c(c23)CCCC4)cc1 4848583 VBXIDBVHBQHCAM-UHFFFAOYSA-N 395.532 4.421 0 40 GIAB Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1 5792491 WLZBORNRLWNINM-OSRDXIQISA-N 388.876 4.233 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 6629536 CMEYYQAGDPEVEM-GIJQJNRQSA-N 384.457 4.269 0 40 GIAB Clc1cccc(-c2nnn3c2nc(NC[C@H]2CCCO2)c2ccccc23)c1 6738864 CDDXPQNDTNPVDS-OAHLLOKOSA-N 379.851 4.189 0 40 GIAB COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCO3)ccc1O 7498989 BIVQPRXWPBXQFC-UHFFFAOYSA-N 389.411 4.496 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CC=C(c2ccccc2)CC1 7726872 XLQVXIHCHRZOMK-UHFFFAOYSA-N 376.456 4.191 0 40 GIAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1)C(=O)c1ccccc1 7881465 UHDMWFGYSROWNM-LPHOPBHVSA-N 399.874 4.206 0 40 GIAB O=C(COC(=O)c1ccccc1F)Nc1ccc(Br)cc1Cl 7939750 DIZSKFMCGRWGOV-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB COCc1c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)oc2ccccc12 7973400 OMFYXFHFGDDTPH-LLVKDONJSA-N 398.484 4.117 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(NCc2ccccc2)nc2ccccc21 7989860 LZLSMEOHBAVPNZ-ROUUACIJSA-N 376.504 4.438 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cccc(C(=O)NC2CC2)c1 8129585 LETCGSULPIHKTJ-UHFFFAOYSA-N 390.483 4.059 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cccc(N2CCCC2=O)c1 8312834 ZYRWSGPVDUXITD-UHFFFAOYSA-N 395.459 4.252 0 40 GIAB Cc1cccc(-c2nc(CC(=O)Nc3ccc(N4CCOCC4)cc3)cs2)c1 8390975 FNFHLIVAUDBYOA-UHFFFAOYSA-N 393.512 4.136 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCCCOc1ccccc1C(=O)O 8731823 GAUXBYIUCUKVIJ-UHFFFAOYSA-N 397.500 4.148 0 40 GIAB COc1cccc2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)oc12 8960517 CLPDPVYXPQIXPG-UHFFFAOYSA-N 384.457 4.123 0 40 GIAB COCCn1c(SC(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O 9141526 XAHUBZAWUHRCTC-UHFFFAOYSA-N 378.494 4.411 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COc3ncnc4sccc34)c2)cs1 9255751 RIZGPHVIQSNPJQ-UHFFFAOYSA-N 382.470 4.141 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc(OC)c1OC 9888308 IUSGPHLQXOBLDU-LBPRGKRZSA-N 395.908 4.163 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)c1C 11378777 RLRBRFZTMPOWIX-UHFFFAOYSA-N 399.564 4.197 0 40 GIAB COc1cccc(-c2cc(CNC(=O)c3cccc(C(F)(F)F)c3)no2)c1 11613494 NHBFUMMTIHYEMP-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB COc1ccc(CCNC(=O)c2cc(C3CC3)nc3ccccc23)cc1OC 12322518 BJXYEUJECZMRJC-UHFFFAOYSA-N 376.456 4.102 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)c(OC)c1 12396643 AFXDXMMRSOYVKN-UHFFFAOYSA-N 388.514 4.170 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1ccc(N(C)C)cc1 12536351 GJGQKLJAHVVHEW-GFCCVEGCSA-N 386.452 4.061 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)c2O1 12628301 UUPZAOWEPWORQA-GOSISDBHSA-N 391.471 4.019 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(C)s1 12763331 KWGPNRKDAKCPHB-UHFFFAOYSA-N 376.459 4.011 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1C 12772821 BHTZJXKEOAVSNL-OAQYLSRUSA-N 389.517 4.140 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14199912 FBXRDWCFYFKGSH-RDTXWAMCSA-N 396.453 4.253 0 40 GIAB Cc1cnc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cn1 14604162 DEFSAOPFPZHNPS-UHFFFAOYSA-N 379.272 4.391 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(Cl)cc2F)cc1 15292088 HVTYJANQKYSBQK-UHFFFAOYSA-N 377.847 4.012 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 15518865 MIGBXXSJBYHYFG-IBGZPJMESA-N 399.579 4.253 0 40 GIAB COc1ccc([C@@H]2N[C@H](c3cccnc3OC)Cc3cc(OC)ccc32)cc1 19557808 HRWISRKFDMIEQE-VXKWHMMOSA-N 376.456 4.084 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2)C1 19580374 UNXXZVSGTSLCJP-AREMUKBSSA-N 399.538 4.272 0 40 GIAB Fc1ccc(OCCc2cc([C@H]3CCCN3Cc3ccncc3)n[nH]2)cc1F 19703674 ZFCWYATZGDQQGN-OAQYLSRUSA-N 384.430 4.042 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(C)c2C)CC1 20038457 KGZZEOFQCCNMIS-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(CCc1ccccc1F)C3 20412308 MPIZAKSUFRBLGS-UHFFFAOYSA-N 399.849 4.469 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC 20489685 VPPPQXODWKGUPE-CQSZACIVSA-N 377.868 4.058 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 20528509 DKWRNJOHAYISCA-NTEUORMPSA-N 391.515 4.033 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)nn12 20609683 TXGZVYHJAKPYIA-OUKQBFOZSA-N 389.484 4.457 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22517017 WFYVJLBEWMDBEK-NOENIZQJSA-N 392.543 4.318 0 40 GIAB O=C(/C=C\c1ccc2c(c1)OCO2)NCc1cc(-c2cc3ccccc3o2)on1 22768718 RAFHSOAIOZCLGL-VURMDHGXSA-N 388.379 4.146 0 40 GIAB O=C(Cn1c(-c2cccnc2)nc2ccccc21)NCc1ccccc1Cl 23144186 BOHQGHPKCCLUSD-UHFFFAOYSA-N 376.847 4.068 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc(-c4ccccc4)c[nH]3)ccc21 26128725 FSEZUZYVORTTBC-CQSZACIVSA-N 391.496 4.349 0 40 GIAB Cc1ccc([C@@H](NC(=O)CCc2nc(-c3ccco3)no2)c2ccccc2)cc1 29574642 LKTGYGJLNFXUCM-QFIPXVFZSA-N 387.439 4.476 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1nc(C2CC2)no1 29820655 VCMSXXBIPTYGCG-OAHLLOKOSA-N 395.290 4.247 0 40 GIAB Cc1nn(C)c2ncc(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)cc12 30391666 JGYLJCXZLJJCPU-UHFFFAOYSA-N 390.418 4.247 0 40 GIAB CN(Cc1ccc(Br)o1)S(=O)(=O)c1ccc2ccccc2c1 30420228 VKTSDPOSUFQETK-UHFFFAOYSA-N 380.263 4.016 0 40 GIAB CCc1c(C)sc2nc(N[C@@H](CC)CO)n3nc(-c4ccccc4)nc3c12 32103320 MCNYDNRMAACZAP-AWEZNQCLSA-N 381.505 4.060 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCc1ccc(N2CCCC2)nc1 32637784 FRYUWBBMHMYMQS-CYBMUJFWSA-N 394.302 4.072 0 40 GIAB CCCCC(=O)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33268644 HMBXNFFMHOLCMJ-UHFFFAOYSA-N 385.851 4.056 0 40 GIAB COc1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1OC 35314166 WDURVTTYPSRAPZ-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)cc1OC 40067051 XQKJGZQXGRYVBH-QGZVFWFLSA-N 383.423 4.230 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)SCc2nc(-c3cccs3)no2)cc1 40067224 VQBCIGCSVGJHLW-GFCCVEGCSA-N 387.486 4.261 0 40 GIAB CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(Oc2ccccc2)cc1 40478717 FMUODQDLWKCMIN-UHFFFAOYSA-N 399.450 4.390 0 40 GIAB CC[C@@H](C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1)c1ccccc1 43983292 CNXTVYAZCIFLCB-OAQYLSRUSA-N 380.488 4.207 0 40 GIAB COc1ccc(NC(=O)NCCOc2ccc(Cl)cc2)cc1OC(F)F 43995076 DWDZFJDTPOMXSL-UHFFFAOYSA-N 386.782 4.151 0 40 GIAB CCOC(=O)c1c(NCc2ccc(SC)cc2)c2cccc(C)c2[nH]c1=O 49001469 UYLBILUABUJZRK-UHFFFAOYSA-N 382.485 4.347 0 40 GIAB Cc1ccc(NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1F 57704283 VGMPQFWWLSOHSH-LJQANCHMSA-N 384.451 4.071 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(c2ccccn2)CC1 57847018 AUQRFWICOLUXIV-UHFFFAOYSA-N 380.536 4.089 0 40 GIAB O=C(Cn1c(-c2ccccc2)noc1=O)Nc1c(Cl)cc(Cl)cc1Cl 57993066 MXFICTQXTVISIT-UHFFFAOYSA-N 398.633 4.102 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@H](c1ccccc1)c1ccccn1 65521372 GSVWWWLMBCAKHM-GOSISDBHSA-N 383.354 4.314 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Nc2ccncc2)cc1 78821815 MMXWPPOSROWWBS-KRWDZBQOSA-N 390.462 4.221 0 40 GIAB COc1cccc(N2CC[C@H](CNC(=O)NCc3ccc4ccccc4c3)C2)c1 89470164 LDQBNYDJRGZPIX-LJQANCHMSA-N 389.499 4.174 0 40 GIAB CCN(c1ccc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)cc1)C(C)C 95957806 JIIKCDFNSZHNDC-UHFFFAOYSA-N 397.538 4.455 0 40 GIAB C[C@H](CCCN1C(=O)c2ccccc2C1=O)N[C@H]1CCOc2c(Cl)cccc21 97016642 TUSYKBNVQFVSGR-KUHUBIRLSA-N 398.890 4.218 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1cc(F)cc(F)c1 98211364 BWQNEZLJWDYGSY-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB CCOc1ccc(CCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 218924505 RFZLSFSTORCWGL-UHFFFAOYSA-N 375.896 4.483 0 40 GIAB CCn1c(Cl)nc2cc(C(=O)N(Cc3ccc(C(=O)O)o3)C(C)C)ccc21 222552838 XTUOEQDACUUKGO-UHFFFAOYSA-N 389.839 4.052 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 222610894 JCIDOOAQQSHHTO-REWPJTCUSA-N 394.559 4.302 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222704114 ASMFWCBPJGFPAB-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223091807 KTQNLHKLYQNBCU-GOSISDBHSA-N 384.495 4.010 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223814353 WHJWVABBEBTKMV-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1C 224098552 GEWOOQOJNDSAJL-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB Cc1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c1 224288111 VTFGBXBTCWZAGY-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 224484721 ZMBVLTIFIKHNFW-IBGZPJMESA-N 398.572 4.011 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1cccc(Cl)c1 224486725 ZGFYMNZMKUGOMY-LJQANCHMSA-N 389.879 4.227 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)NCc1cccc(CN2CCCCC2)c1 224682428 WEGSDKJHCOWHRH-JOCHJYFZSA-N 380.532 4.455 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 225399145 XANXSIDOBIROSQ-UHFFFAOYSA-N 398.311 4.428 0 40 GIAB S=C(NCCCN1CCCCC1)Nc1ccc(Br)c(Cl)c1 225410276 ULTHLHVMCXNEEX-UHFFFAOYSA-N 390.778 4.265 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225554860 KWWFJPJPFCKWJF-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC)cc2)c1C 225557165 GTSURXUCSPRNEM-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 225567570 HSQRXJKPHUDKBV-IBGZPJMESA-N 392.499 4.046 0 40 GIAB O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1ccc(Cl)s1 225758326 VZXFRADQESQHGK-UHFFFAOYSA-N 392.937 4.252 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(CC(C)C)(CC(C)C)OC)ccc1OC 225798303 UXWDTKVGNZJQPT-UHFFFAOYSA-N 379.497 4.288 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 225860274 VKIJAWZREZSRSC-INIZCTEOSA-N 381.472 4.457 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)cc1NC(=S)NC(=O)C1CCCCC1 226351739 ZJXRTCCQTQOYNJ-UHFFFAOYSA-N 386.473 4.347 0 40 GIAB CCC(=O)N1CCC(Cc2cccc(-c3ccccc3C)c2)(C(=O)N(C)C)CC1 257278850 ODXKDBSBTFMVBG-UHFFFAOYSA-N 392.543 4.312 0 40 GIAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCN(C(=O)c3ccccn3)C2)n1 257301161 RXFVITPOGCNDLF-INIZCTEOSA-N 376.435 4.297 0 40 GIAB CCOC(=O)c1c(NC(=O)CN(CC)c2ccccc2)sc2c1CCCC2 408548418 RGLMIRMOIBUREL-UHFFFAOYSA-N 386.517 4.269 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1C 408674364 ZHXDINJDSYLAIZ-LVNJIZSUSA-N 388.467 4.091 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N[C@@H]3CC[C@@H](c4ccc(F)cc4)C3)cc21 548417067 OUYVXGNYKURRAP-SJLPKXTDSA-N 379.435 4.135 0 40 GIAB CC(C)C[C@@H](NC(=O)CC1(n2cccc2)CCCCC1)c1nnc2ccccn12 575443192 ZPXURZIABOBASL-LJQANCHMSA-N 393.535 4.484 0 40 GIAB CCn1c([C@H]2CCCN2C(=O)c2ccc(OC)c(OC)c2C)nc2ccccc21 585082405 OAGOKWNXAOAGFI-LJQANCHMSA-N 393.487 4.359 0 40 GIAB CC(=O)N(c1nc(CN2CCC[C@H]2c2cn[nH]c2)cs1)c1ccccc1F 639782969 YIZFCKJMHDMWSJ-KRWDZBQOSA-N 385.468 4.027 0 40 GIAB C[C@@]1(C(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)CC=CCC1 1565554814 GCMGQMGLGSRVPZ-ZJSXRUAMSA-N 394.559 4.253 0 40 GIAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1 897278 JGMGWBGIYOQKPL-UHFFFAOYSA-N 389.864 4.319 0 40 GIAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 918411 DUGNMHWHPQAWIA-SWLSCSKDSA-N 382.386 4.009 0 40 GIAB O=C(Cc1cccs1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363658 GCSZXCMDXWSXEK-AWEZNQCLSA-N 387.892 4.400 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1nc(C)n2c1CCCC2 79100819 BVCBKMMNXXBRQQ-LSDHHAIUSA-N 383.492 4.225 0 40 GIAB O=C(CN1CCCC1)N1N=C(c2ccco2)C[C@@H]1c1cc(Cl)ccc1Cl 79112449 LZVUKTOLKOLVED-QGZVFWFLSA-N 392.286 4.360 0 40 GIAB CC(C)n1ncc2c1N=C(O)CS[C@@H]2c1cc(Cl)cc2c1OCOC2 79483624 VOOYRDSIJQPSDS-MRXNPFEDSA-N 379.869 4.408 0 40 GIAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccccc2F)CC1 2772599 DJQUXGCULUGNSM-UHFFFAOYSA-N 388.442 4.412 0 40 GIAB CC(C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 4953128 QVXIGXNZMHIXLF-JSGCOSHPSA-N 386.805 4.335 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)Cc2ccccc2)c1 6263882 NLXQAUMSIGIBMS-UHFFFAOYSA-N 389.908 4.134 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccco1 6362302 GHYBITGSTUKKRK-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB Cc1nnc(S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)O)[nH]1 6959312 VCSMJSMUTVPMJX-ODLFYWEKSA-N 390.468 4.334 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc3nc(C)sc3c2)no1 12261745 BCJVGGHHGROQFB-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB C[C@@H](NC(=O)Cn1nc(C2CC2)cc1C(F)F)c1ccc(-n2cccc2)cc1 2805304 URQHTEIEBBQNFD-CQSZACIVSA-N 384.430 4.366 0 40 GIAB CC[C@H](CO)NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 8327028 ADXNCEHJDBXEAX-MRXNPFEDSA-N 384.303 4.442 0 40 GIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCC1 667118 YGVCBOYMBXXAMH-UHFFFAOYSA-N 398.557 4.071 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1C 8434335 DCFQJGLOAVQFMZ-WOJBJXKFSA-N 376.456 4.235 0 40 GIAB C[C@@H](O)c1ccc(-c2ccc(CNn3c(-c4ccncc4)n[nH]c3=S)o2)cc1 8535231 ZQQALTPOOSZINZ-CYBMUJFWSA-N 393.472 4.060 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCCCC2)n1C1CC1 8709292 ILZPDGPTGFVMPZ-HNNXBMFYSA-N 385.537 4.031 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902746 NNWFEMRCNLZJGZ-UHFFFAOYSA-N 377.425 4.323 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CN(C(=O)C(C)C)CC2 9035870 CVFCEJCXEIRNCY-UHFFFAOYSA-N 386.879 4.142 0 40 GIAB Cc1ccc(C[C@H](C(=O)O)[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 1080304 OYVULLCLSGTBMB-DYVFJYSZSA-N 395.377 4.412 0 40 GIAB Cc1ccc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1 1088046 AJWMJWSCTZYGOQ-UHFFFAOYSA-N 394.496 4.072 0 40 GIAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O[C@H](C)C(=O)OC)cc12 1463683 GEQGHIXOVBRHHB-CYBMUJFWSA-N 398.411 4.225 0 40 GIAB biogenic Cc1cc(C)n(Cc2ccc(C(=O)N[C@H](C)c3ccc(-n4cccc4)cc3)o2)n1 28237313 CZGJPGAFXWAEOZ-GOSISDBHSA-N 388.471 4.423 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)Nc3nnc(C(C)C)s3)c2C)cs1 26601430 IILOYEGYGXQMRM-UHFFFAOYSA-N 375.523 4.150 0 40 GIAB COc1ccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCCCC2)cc1OC 35622609 RSXZHDVPHRKVAD-UHFFFAOYSA-N 393.491 4.259 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)c2cc(C)ccc2C)c1 2078145 XBEPICAIHGZOSP-UHFFFAOYSA-N 381.472 4.455 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Nc2ccccc2-n2cccn2)c1 48151347 VZBGOLURSBHILH-LJQANCHMSA-N 392.459 4.259 0 40 GIAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccs3)o2)cc1OC 58197192 YZXQTBGCRVDXDZ-JTQLQIEISA-N 376.459 4.179 0 40 GIAB CCn1nnc2cc(C(=O)OCC(=O)c3ccc4c(c3)-c3ccccc3C4)ccc21 10854935 PIRBYMKMDSDQKN-UHFFFAOYSA-N 397.434 4.062 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4ccccc4Cl)nn23)cc1OC 10311751 LBJYXDACVZNSBZ-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB C[C@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1 3367289 PNISHJRPBXEFOW-VIFPVBQESA-N 387.650 4.076 0 40 GIAB COC[C@@H](C)n1c(SCCOc2ccc(C)cc2)nc2ccccc2c1=O 3391686 LQVQIKXWJLHCAB-MRXNPFEDSA-N 384.501 4.083 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 2428022 TWNDPCOHSMIJHG-LBPRGKRZSA-N 380.473 4.232 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccccc1 2407952 ZRCNNOWYGGCMMN-FQEVSTJZSA-N 395.430 4.292 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2cc(Cl)c(N)c(Cl)c2)c(C)n1 45622012 SNXUDXALMSKSCO-UHFFFAOYSA-N 385.320 4.276 0 40 GIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(F)cc(F)c1 12807561 VPMRUNBNPJGGJA-UHFFFAOYSA-N 376.447 4.016 0 40 GIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1 3530872 HESFGNBWFPBGAT-NRFANRHFSA-N 389.407 4.261 0 40 GIAB C[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1cc2ccccc2o1 18203703 JCQGDBFXMAIDKO-GFCCVEGCSA-N 395.440 4.155 0 40 GIAB CC1(C)C[C@]2(CCO1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 4029777 HJQCHALHGHGKKJ-MBSDFSHPSA-N 392.455 4.244 0 40 GIAB biogenic CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)cc1 4066638 VEHRTWCKUOCSOF-GOYGXENFSA-N 386.492 4.081 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)o2)cc1 19297591 QRHNPSHAMJUMRX-OAQYLSRUSA-N 391.423 4.136 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 408604912 JDEIBCMAANPFSV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc(-c2nnc3sc(-c4ccccc4Br)nn23)cc1 5350622 QJSFJWMABAEYNP-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB CC(C)Cc1ccc([C@H](C)NCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 14141736 OBWUNQVYARPBSL-KRWDZBQOSA-N 393.531 4.067 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1 4662552 MYJJABYZRHETFB-UHFFFAOYSA-N 382.441 4.045 0 40 GIAB Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1cccnc1)N1N=CNC1=N2 5516243 ZMMSQOPCDJDHAT-FCHUYYIVSA-N 397.413 4.025 0 40 GIAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 214672822 QTGMDVKBNARRPO-WOJGMQOQSA-N 391.452 4.151 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C(=O)N2CCCC2)c2ccccc2)c(C)c1 6980819 OWACRTHFLXNTFH-HXUWFJFHSA-N 392.528 4.340 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccc(C)c(F)c1 7299252 LOJKWZHDCDKLBB-OAHLLOKOSA-N 398.507 4.456 0 40 GIAB CCn1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c2ccccc21 7459087 FTZSYCKAKWUCQH-UHFFFAOYSA-N 390.512 4.356 0 40 GIAB O=C(CCc1ccc2c(c1)CCO2)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21 96116612 OFCZVLHAEXBBIJ-FQEVSTJZSA-N 378.447 4.368 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)N(C)C(=O)[C@@H](C)O3)cs1 19796668 IMUXDGPFBWSOFS-CYBMUJFWSA-N 393.468 4.115 0 40 GIAB Cc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 8226324 CQXXLNNSWUXCJA-UHFFFAOYSA-N 378.476 4.007 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2 22055316 IDFFOPPWSLCCAA-SOGBHIHOSA-N 380.463 4.325 0 40 GIAB in-vitro O=C(N[C@@H]1CCC[C@H]1n1ccnc1)c1cc2ccccc2n1Cc1ccccc1 71800106 FGJACCVOCGVDDD-IFMALSPDSA-N 384.483 4.410 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2nc(-c3ccccc3F)c[nH]2)cc1 72305171 LFUWJISPVODBBQ-HXUWFJFHSA-N 378.451 4.300 0 40 GIAB COc1ccc(CN(C)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1 9791839 QDMAGQUGSPTTRL-NRFANRHFSA-N 384.476 4.005 0 40 GIAB COc1cc(NC2=NC(=O)S/C2=C\c2ccc3nccnc3c2)cc(OC)c1 72401638 BXWIGOZKOCQNII-LSCVHKIXSA-N 392.440 4.365 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)c1 95465043 ABWRVAOAIMZNGH-OLZOCXBDSA-N 395.684 4.026 0 40 GIAB CC(C)c1cccc2c1OCCC[C@H]2NC1CCC(N2C(=O)CCC2=O)CC1 95983729 PMFMJNULFOSWMX-LBXVMSDZSA-N 384.520 4.074 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)NCc1ccc(OCC(F)(F)F)cc1 23392495 QOTFFMKAIQLVEB-UHFFFAOYSA-N 391.393 4.151 0 40 GIAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1 39772278 DSBDKZOINLNVLX-UHFFFAOYSA-N 398.422 4.170 0 40 GIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)N[C@H]3CCC(C)(C)C3)C2)cc1 549122371 HZKMRDVQDOYOCU-MJGOQNOKSA-N 386.540 4.117 0 40 GIAB CCCC[C@H](CC)CNC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 408706881 GVVIRXPSYZUYDW-IBGZPJMESA-N 380.532 4.267 0 40 GIAB CCN(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 39985458 PETLZVZTMWJFOT-UHFFFAOYSA-N 388.533 4.076 0 40 GIAB CN(Cc1ccccc1)C(=O)Cc1noc([C@@H]2CC[C@@H]2c2ccc(F)cc2)n1 528179887 QBYLLDHPFZXSIT-RTBURBONSA-N 379.435 4.071 0 40 GIAB O=C(OCc1ccccc1)N1CCC([C@@H]2CN(c3ccccc3)C(=O)O2)CC1 71289230 HNSFOUYINJBKGE-FQEVSTJZSA-N 380.444 4.061 0 40 GIAB Cc1cc(N2CC[C@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)nc(C)n1 72371419 ASBDJXMAEADYAY-INIZCTEOSA-N 397.910 4.085 0 40 GIAB COc1ccc(-c2n[nH]cc2[C@H]2SCC(O)=Nc3c2cnn3C(C)C)cc1 79480565 MJICSEJRQGLTGM-GOSISDBHSA-N 383.477 4.287 0 40 GIAB COC(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12 2362801697 NMBXSXYZZUQPIQ-VMPITWQZSA-N 380.238 4.373 0 40 GIAB CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 137751313 QGMYMQTYZFIGTJ-UHFFFAOYSA-N 394.496 4.083 0 40 GIAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1 222625698 TWIDZZDPIISSGL-RVHYNSKXSA-N 390.512 4.470 0 40 GIAB Cc1cc(NC(=S)NCCCOC2CCCCC2)ccc1N1CCCC1=O 225618449 IVRIAKFYJYWOKA-UHFFFAOYSA-N 389.565 4.148 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225052317 GJFIDOVKOYRUTH-VQTJNVASSA-N 380.532 4.178 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)c(C)c1 224659930 RWAPSCSTXVYWPZ-UHFFFAOYSA-N 386.561 4.076 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223531081 ORJKKMVFMLMTJC-PMACEKPBSA-N 391.544 4.206 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)cc1 225798220 KOMPBAAHFMDYAP-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1C 223379759 SLHYTNMPJUOOLP-NHCUHLMSSA-N 376.529 4.210 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(C)cc1C)c1ccc(S(C)(=O)=O)cc1 225722021 MJVWHNYLWXVRCI-QGZVFWFLSA-N 376.547 4.145 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224975012 DNGSUGITSKBGQL-RTBURBONSA-N 398.572 4.252 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccc(N2CCCC2=O)cc1 223251182 VVHPXBLSNPSMCY-UHFFFAOYSA-N 392.883 4.478 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224207227 DUHZPLJIAICECV-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)n1-c1cccnc1 222601385 HFRFIJNDMMCRIB-CWFSZBLJSA-N 375.501 4.165 0 40 GIAB COc1cc(CO)cc(CSC)c1OC(=O)c1ccccc1Br 226288955 NYYLCKCBXRHXHI-UHFFFAOYSA-N 397.290 4.032 0 40 GIAB CC[C@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1OC)c1ccc(OC)c(C)c1 223193442 FHNGRXSIRAWXSU-HGZMWJMZSA-N 399.487 4.310 0 40 GIAB COC1(c2nc(-c3ccc(Oc4cccc(N(C)C)c4)cc3)no2)CCOCC1 585084276 WYAZOMOANUJPBR-UHFFFAOYSA-N 395.459 4.247 0 40 GIAB CNc1nnc(SCc2csc(N(C(C)=O)c3ccc(C)cc3)n2)s1 54915246 QPMCRDXVWSTUHK-UHFFFAOYSA-N 391.547 4.322 0 40 GIAB Oc1cc(C2CCN(Cc3ccc(Cl)cc3)CC2)nc(-c2cccnc2)n1 72392753 MQICEBVSBMZZIB-UHFFFAOYSA-N 380.879 4.277 0 40 GIAB CC(C)Oc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 5094340 ATZNSJSEOHHFPY-UHFFFAOYSA-N 392.421 4.455 0 40 GIAB Cc1c(CCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)oc2c(C)c(O)ccc12 12896134 OKXZSMGKPOCNGM-FYSMJZIKSA-N 397.515 4.475 0 40 GIAB O=C(O)c1ccc(CSc2nc(COc3ccc(Cl)cc3)n[nH]2)cc1 13354940 RCKXMLCZAISLAP-UHFFFAOYSA-N 375.837 4.028 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)Cc2ccc(OC)c(CO)c2)cc1 13569095 JRRWRYPEAOMMBE-UHFFFAOYSA-N 376.500 4.347 0 40 GIAB CCOc1cc(CN(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)ccc1OC 13994447 ZGQSLJAJEXXVJO-LJQANCHMSA-N 399.487 4.004 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccc(-c3ccccc3F)cc2)(C(=O)NC)C1 19501195 RWKRQRKZMNYIKJ-XMMPIXPASA-N 396.506 4.190 0 40 GIAB CNc1cc([C@@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2ccncc2)n1 19592276 IIPIEJSCWAXUFM-GOSISDBHSA-N 377.467 4.099 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC(N2CCc3sccc3C2)CC1 225688743 VMMICUYDFGPVPQ-UHFFFAOYSA-N 390.936 4.073 0 40 GIAB Cc1ccc(C(=O)c2cn(C[C@@H]3CCCOC3)c3ccc(F)cc3c2=O)cc1 1889046134 PTTWUULZGAWBQS-INIZCTEOSA-N 379.431 4.107 0 40 GIAB COc1cccc(N2C(=O)N(CC3CCCC3)c3ccccc3S2(=O)=O)c1 1889101141 AEDFZVXGMLIWBQ-UHFFFAOYSA-N 386.473 4.021 0 40 GIAB O=C(Nc1cc(F)ccc1F)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1 1889228959 NOKTVKNAUSTHAK-LLVKDONJSA-N 390.415 4.488 0 40 GIAB Cc1cc(Nc2nccs2)nc(CC2CCN(C(=O)OC(C)(C)C)CC2)n1 2037835115 ZTXXDZJWVGYEGL-UHFFFAOYSA-N 389.525 4.175 0 40 GIAB Cc1cccc(C)c1CN1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)CO2 2037977757 CNEJOMCQMBGMPU-XMMPIXPASA-N 396.506 4.231 0 40 GIAB Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)sc2c1 5180901 RIGADFYMYMCMJO-UHFFFAOYSA-N 377.922 4.282 0 40 GIAB Cc1ccc(C)c(CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1 5264421 BFSLUJRHQBYRQM-UHFFFAOYSA-N 377.513 4.084 0 40 GIAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 6668308 PTZGWQRPRYQGKN-IAGOWNOFSA-N 383.400 4.037 0 40 GIAB O=C(c1cccc(F)c1)N(CCCn1ccnc1)c1nc2ccccc2s1 7424408 MBIDWSAOERAGSR-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)on1 12422289 KQWUWCVVRKISBE-UHFFFAOYSA-N 386.383 4.113 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)c2c1 20380866 KZUIEQBUKPCUSE-UHFFFAOYSA-N 382.485 4.067 0 40 GIAB Cn1cc(-c2cc(CNC(=O)NC(c3ccccc3)c3ccccc3)ccn2)cn1 575619488 UIXXXZVHHFEXAG-UHFFFAOYSA-N 397.482 4.071 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C[C@@H]1OCC1CC1 2332242778 PNXOWYMFNANBTL-MQFRRQCYSA-N 383.511 4.209 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)Cc2ccccc2)cc1 26771792 LFUYJNLFZAVYRI-YFNKSVMNSA-N 379.500 4.133 0 40 GIAB biogenic CCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccc(C)o1)C(C)C 40151008 LWTLJDFJMWKILR-UHFFFAOYSA-N 398.532 4.260 0 40 GIAB COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20604444 UETVDUSIRJQODM-UHFFFAOYSA-N 397.834 4.358 0 40 GIAB Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)o3)nc2n1 680272 JCEMLLJVAMNNOK-UHFFFAOYSA-N 398.517 4.017 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)n1 812145 NTFHZYFLUJHLDT-UHFFFAOYSA-N 396.255 4.489 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)OC1CCCCC1 886538 URYJVZIQSWGFBW-UHFFFAOYSA-N 394.500 4.297 0 40 GIAB Cc1cccc(N2C(=O)S[C@H](Nc3ccccc3Br)C2=O)c1 1189478 DSMLUBVSMARVEI-AWEZNQCLSA-N 377.263 4.396 0 40 GIAB CCCc1nc2sc3c(SCC(=O)OC)ncnc3c2c2c1CCCC2 1245552 AJRGAWIJQSLWPZ-UHFFFAOYSA-N 387.530 4.336 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 1368276 BUCMGPNWVCHLEK-UHFFFAOYSA-N 393.921 4.294 0 40 GIAB CCOC(=O)[C@H](Cc1ccccc1)Nc1c(Cl)c(=O)oc2ccc(C)cc12 1673200 MNELITAPLFMXJB-INIZCTEOSA-N 385.847 4.341 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl 3269152 CQZBRCYLAAYRAE-JOYOIKCWSA-N 378.683 4.499 0 40 GIAB O=C(Nc1ccccc1C(=O)OCc1nnc(-c2cccs2)o1)c1ccco1 3535922 XWZZZNMMASVWRP-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1O 3662682 QKYWMOSFXOPJTH-GDNBJRDFSA-N 394.924 4.177 0 40 GIAB Cc1nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1Br 4122579 SWONGWZJHRHIMX-UHFFFAOYSA-N 392.322 4.403 0 40 GIAB CCc1nc2sc3c(NC[C@@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 4843932 FTVSILPTUJPKDD-LBPRGKRZSA-N 398.532 4.244 0 40 GIAB CCOc1ccc(-c2cn3c(CC(=O)NCc4cccs4)csc3n2)cc1 5146979 JIIXPOYEEJSNHB-UHFFFAOYSA-N 397.525 4.382 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 5887642 BOPMLQRXVJNUMG-GOSISDBHSA-N 397.490 4.318 0 40 GIAB O=C(COC(=O)c1c(-n2cccc2)sc2c1CCCC2)Nc1ccc(F)cc1 6084864 WSVVWGHSAABLFZ-UHFFFAOYSA-N 398.459 4.352 0 40 GIAB CCN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 6177321 TVHXGWXNYXPVJU-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)cc1 6355364 WLRBTHMDLMXDJU-UHFFFAOYSA-N 382.441 4.232 0 40 GIAB CCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCCCC2)cc1 6554347 BLYLYTXULXTEJS-GOSISDBHSA-N 387.505 4.267 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 7305440 SENGZYMDBPAYAW-UHFFFAOYSA-N 386.542 4.481 0 40 GIAB COc1ccc([C@@H](CNC(=S)Nc2cc(C)ccc2C)N2CCCC2)cc1 7583785 RLKDTMRHWCGBFH-OAQYLSRUSA-N 383.561 4.436 0 40 GIAB COc1ccc(CCNC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1 7604318 NNSZDMLHQSRHDA-UHFFFAOYSA-N 398.462 4.157 0 40 GIAB CCOc1ccc(NC(=O)CNc2ccc(Br)cc2)cc1OCC 7953188 LRRYISWPBNFCAU-UHFFFAOYSA-N 393.281 4.297 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 7990882 NGSKTYWXXOQCFM-UHFFFAOYSA-N 394.858 4.198 0 40 GIAB C[C@@H]1Cc2ccccc2N1CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8164655 WGKWSTXPEZYWOE-AEFFLSMTSA-N 391.540 4.454 0 40 GIAB COc1ccccc1OCc1nn2c(CSc3ccccc3)nnc2s1 8393233 VOGDGJSJIRIUIF-UHFFFAOYSA-N 384.486 4.066 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1 8478323 OJVRGGRALYLGBL-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N[C@H](c1ccc(F)cc1)c1cccs1 8777024 UDRKYTQIQIFRIQ-HXUWFJFHSA-N 396.443 4.091 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)Cc3ccc4c(c3)OCO4)sc2C)cc1 9521519 PBKKUZRMWSNILU-UHFFFAOYSA-N 396.468 4.427 0 40 GIAB CCOCCCN1C(=O)c2oc3cc(C)ccc3c(=O)c2[C@@H]1c1ccc(C)cc1 9764302 WVQMOSQEAJCLHV-NRFANRHFSA-N 391.467 4.382 0 40 GIAB O=C(/C=C/c1cccs1)Nc1nc(CN2CCCCC2)nc2ccccc12 11164745 SATJJBCZAQEIIL-ZHACJKMWSA-N 378.501 4.329 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)ccc1N1CCCC1 11324806 HAJCGHUFKJYHKK-UHFFFAOYSA-N 381.501 4.282 0 40 GIAB COc1cccc(CCC(=O)N2CC[C@@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)c1 12088217 IKIXZYAZMXJZMR-HXUWFJFHSA-N 389.499 4.342 0 40 GIAB Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCOc2cccnc2)o1 12193137 PLOMEUXIEWTESM-UHFFFAOYSA-N 392.434 4.143 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)cn1 12345477 JJQMNJMMWXXYQU-PMSBKCLSSA-N 387.524 4.132 0 40 GIAB O=C(CCn1cnc2ccccc21)N1CCC[C@@H]1c1nc2ccccc2s1 12556812 FHNJUMSIRCMNOC-GOSISDBHSA-N 376.485 4.400 0 40 GIAB COc1ccc(C)cc1NC(=O)CN(C)Cc1ccccc1N1CCCCC1 12730368 IQSLCQMSYXITHR-UHFFFAOYSA-N 381.520 4.064 0 40 GIAB COC(=O)c1c(CN2C[C@@H](C)O[C@H](C)C2)nc2ccccc2c1-c1ccccc1 12765751 ZLZUQFBSDSVAFR-IAGOWNOFSA-N 390.483 4.298 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)NC1CC1 12766310 DABYBCVTKAWNLV-NSHDSACASA-N 393.270 4.292 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3c2C1 12909570 HLMUDJRUALZLIG-CQSZACIVSA-N 393.462 4.143 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)CC(C)C)c1 13540632 RONLBOZCSNRTCG-UHFFFAOYSA-N 378.472 4.144 0 40 GIAB CC(=O)NCCc1nc2ccccc2n1CCCOc1ccc2ccccc2c1 13566041 XZTDAOBZFXOSGG-UHFFFAOYSA-N 387.483 4.337 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C 14002892 BRBICEMGTVCONV-UHFFFAOYSA-N 380.488 4.337 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@@H](C)c3ccccc3OC)cs2)cc1 14170191 QDRPLZRDWGSFFT-AWEZNQCLSA-N 382.485 4.247 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2ccc(Cn3cccn3)cc2)c1 14249188 MBXYYENKKGVOOS-UHFFFAOYSA-N 377.488 4.058 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 14413212 NAPZYNKEIKYFKG-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB CC(C)c1ccc(OCC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 16838710 MGXPEDUAHJISHX-UHFFFAOYSA-N 395.411 4.316 0 40 GIAB O=C(Cn1cc(-c2ccc(Cl)c(Cl)c2)[n+]2c1CCC2)NC1CCCCC1 16994904 XHDCSMGUWLABHM-UHFFFAOYSA-O 393.338 4.145 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3Br)n2)cc1 18943269 NVHKJBPQHRATJZ-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc3cc(C)ccc3o2)cc1 19221355 UNRJPFXADKDFNZ-JOCHJYFZSA-N 387.439 4.261 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@@H](C)O3)c(OC)c1 19498123 OTMGMGZQQUDIHG-IERDGZPVSA-N 395.499 4.324 0 40 GIAB Cc1cc(NC(=O)COc2c(C)cc(Cl)cc2Cl)cc(C(=O)O)c1O 20144533 OHUGCLPUFVBKNB-UHFFFAOYSA-N 384.215 4.032 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1 21745403 AHACLIGIOHJLDF-UHFFFAOYSA-N 386.477 4.173 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1OC 24593782 VSWUCNJNTYFLNJ-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)NC[C@H]3CCN(c4ccccc4)C3)s2)o1 27840929 ROBVPJBGCXAEOJ-MRXNPFEDSA-N 381.501 4.276 0 40 GIAB Cc1cc(=O)c(C(=O)N2CCc3sccc3[C@@H]2C)nn1-c1ccccc1Cl 30549757 BFXXXVJUQVSPJU-ZDUSSCGKSA-N 399.903 4.015 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 31852103 YAEGCTCHYOYHJZ-ZGBFETHSSA-N 380.557 4.333 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCCCC4)cc3)n2)cc1 32579152 JXKARYRQYSZXLZ-UHFFFAOYSA-N 377.444 4.103 0 40 GIAB C[C@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1cccs1 32752917 HPERAFSEMJFPLG-JTQLQIEISA-N 386.477 4.281 0 40 GIAB CCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)CCc2ccsc2)c1 32925783 VXSQZMRBBHXIDM-UHFFFAOYSA-N 384.498 4.000 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1OC 36107350 VYWLKICTLZXXAX-ROUUACIJSA-N 396.531 4.427 0 40 GIAB O=C(Nc1ccccn1)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1 36359088 FISVPJOPJPDQPO-UHFFFAOYSA-N 391.210 4.173 0 40 GIAB CN(Cc1ccccc1)C[C@@H](O)c1ccc2c(c1)CCCN2C(=O)C(C)(C)C 36741250 YYKYFVVGULHFSQ-JOCHJYFZSA-N 380.532 4.177 0 40 GIAB COc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 39757939 KXCPGPCXBIZDDK-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1 40104968 XWUSDNAXBODNOG-UHFFFAOYSA-N 397.372 4.172 0 40 GIAB CC(C)[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1 40140529 NNYULQJLGRIMMD-LLVKDONJSA-N 379.254 4.069 0 40 GIAB Cn1cc(-c2nc(C(=O)N3CCC(CCc4ccccc4)CC3)cs2)cn1 40145127 LYUWWWJQLDKBQQ-UHFFFAOYSA-N 380.517 4.029 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)N(C)Cc3ccc(Cl)s3)CC2=O)c1C 40162196 XCUYZWMYOKJOBI-AWEZNQCLSA-N 376.909 4.030 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)s1 41975229 SUDIRRCNRADUHZ-UHFFFAOYSA-N 380.397 4.189 0 40 GIAB Cc1ccc(F)cc1NC(=O)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 51317163 LVHCKSIHSULTQO-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB Cc1nc(C)c([C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2)s1 56487004 IXXDPMZCJSZUPN-WMLDXEAASA-N 389.521 4.203 0 40 GIAB CCC(=O)Nc1ccc2nc(S[C@H](C)C(=O)Nc3nccs3)sc2c1 59489609 LALZDMGMMRRMQP-SECBINFHSA-N 392.531 4.221 0 40 GIAB Cc1noc(C2CCN(C(=O)c3c(-n4c(C)ccc4C)sc(C)c3C)CC2)n1 69453552 VATSVRPSJXVCAK-UHFFFAOYSA-N 398.532 4.484 0 40 GIAB O=C(NCc1ccc2ccccc2c1)c1ccccc1I 71861484 UXZYUSQSCPIZMI-UHFFFAOYSA-N 387.220 4.374 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cnc(N3CCCC3)c(C)c2)cc1 72218839 LKOQTXSKFBPWCJ-NRFANRHFSA-N 399.560 4.215 0 40 GIAB C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-c2ccccc2)n1C 89920292 XQJJABABXITPRJ-IRXDYDNUSA-N 397.519 4.067 0 40 GIAB CCCN(C)C[C@@H]1CCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1 92187822 OZXOGZRFUUBDSN-INIZCTEOSA-N 389.931 4.030 0 40 GIAB Cc1nc(C(C)C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)s1 96223308 OCOBXFGZWSQAFB-UHFFFAOYSA-N 378.925 4.352 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2OC)c1[C@H]1C(=O)Nc2ccc(F)cc21 101619705 IWATUOWUWYTRRC-SFHVURJKSA-N 394.402 4.008 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H]2C(=O)N(C)C)sc1-c1cccc(Cl)c1 102325095 NLLXFTYCHMNWGG-HNNXBMFYSA-N 376.909 4.070 0 40 GIAB Cc1cnn(-c2ccccc2)c1NC(=O)c1ccn(-c2ccccc2Cl)n1 177420986 GJCUBUPPCUJKPL-UHFFFAOYSA-N 377.835 4.272 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)N=C2S[C@@H](C)CN21 222599717 RBQBGYKQJXGKIV-ONGXBYRLSA-N 390.512 4.470 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 222886425 WGQWCPHNKMHPLA-UXHICEINSA-N 380.492 4.394 0 40 GIAB Cc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224048223 AZUWQGCYIQVOKA-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB O=C(NCCSCc1cccc(Cl)c1)C1(c2ccccc2)CCOCC1 224119992 WDRZMAFJSDNWFM-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224554434 IWAPXQZZCVQQNI-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB CCOC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc2ccccc2c1 225044696 ZZHGDUDYNIXRDM-UHFFFAOYSA-N 397.496 4.161 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225052192 UEDRZNRTRQNNOH-UXHICEINSA-N 380.532 4.178 0 40 GIAB CCOc1ccc(CNC(=S)Nc2cc(C(=O)OC)ccc2Cl)cc1 225431219 MFOLZAQYCSQSRD-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB C[C@H](O)c1ccc(C2(CNC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)s1 225683391 GIHSOPVAPQVOMU-LBPRGKRZSA-N 398.450 4.457 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257225198 FFGOHLXYSRMVBA-LJQANCHMSA-N 397.862 4.056 0 40 GIAB O=C(CN1CCCCC1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257247407 IYXJXHBKVWEMDD-IBGZPJMESA-N 387.911 4.068 0 40 GIAB C[C@]1(O)CCN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@@H]1Oc1ccccc1 257326018 WVLGTCAHDHFLRX-FPOVZHCZSA-N 385.847 4.131 0 40 GIAB O=C(NC(=S)NCc1ccccc1)c1ccc(OCc2ccccc2)cc1 408628954 YPLRDDHVLQTJGH-UHFFFAOYSA-N 376.481 4.070 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Oc3ccccc3)c1)C2=O 408721776 LTILBYKXYDLWEI-FDDCHVKYSA-N 377.440 4.222 0 40 GIAB Cc1ncc(CN2CCC[C@@]3(CCC(=O)N3CC3CCCCC3)CC2)s1 585100629 QRKHYNVNUOVAJS-OAQYLSRUSA-N 375.582 4.379 0 40 GIAB O=C(c1cc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(c2cnc[nH]2)CC1 674362795 MVNOZWNWEHTVEU-UHFFFAOYSA-N 397.482 4.282 0 40 GIAB Cc1cccc(N2C[C@@H](c3nc([C@@H]4CCc5ccccc5C4)no3)CC2=O)c1C 680770153 PKMHSBOBVMZVLA-UXHICEINSA-N 387.483 4.479 0 40 GIAB Cc1cc(F)ccc1[C@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C1(C)C 1195123502 PTPQQIKFCVAAME-LJQANCHMSA-N 395.478 4.035 0 40 GIAB COc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(Oc3nccc(C)n3)cc2)cc1 1533314148 RPFIXCNKHNVPQU-VQTJNVASSA-N 375.428 4.328 0 40 GIAB Cc1cc(OC[C@@H]2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)ccn1 1776001033 VRDPHLCGLGYAPK-QGZVFWFLSA-N 392.421 4.269 0 40 GIAB CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 703858 XBICLQVANAWASA-UHFFFAOYSA-N 397.427 4.318 0 40 GIAB biogenic COc1ccccc1NC(=O)c1cc(OC)c(C(=O)c2ccccc2)cc1OC 712638 OAQVVIATRGXHQX-UHFFFAOYSA-N 391.423 4.196 0 40 GIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1 800239 IKPFZKFEZCOHPZ-MRXNPFEDSA-N 396.434 4.444 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c(C)c1 877601 PHBUTPMBBYZKSJ-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB O=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918478 RDUJPXFLUNCDIC-XJKSGUPXSA-N 390.365 4.066 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NC[C@@H](C)O)c23)CO1 2211122 CVECMVAZAPMAOF-ADLMAVQZSA-N 381.567 4.226 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2Cl)CC1 2655653 IUDFPAAIHIWGOO-UHFFFAOYSA-N 385.920 4.231 0 40 GIAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(F)cc3)c2C1 3346967 CWOQQYWPEQDWHZ-CQSZACIVSA-N 392.430 4.294 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1 3399038 RRIRHHZVOJYOTO-UHFFFAOYSA-N 389.455 4.266 0 40 GIAB O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NC[C@H]1CCCO1 4060691 FAPFEZKKWHDQMV-GOSISDBHSA-N 398.503 4.216 0 40 GIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C4CCCCC4)CC3)C2=O)cc1 4776305 CHNCOGBXILVWDT-JOCHJYFZSA-N 398.547 4.400 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccc(F)cc3s2)CC1 5181302 SWGWKHBOVDDAEH-UHFFFAOYSA-N 381.885 4.113 0 40 GIAB CCOC(=O)[C@@H]1CCCN(Cc2cn[nH]c2-c2ccc(Cl)cc2Cl)C1 6419947 SYJMEGKHXWYAPG-GFCCVEGCSA-N 382.291 4.159 0 40 GIAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CCSc1ccc(Cl)cc1 7184590 FNXMYZLWNQJHGC-GOSISDBHSA-N 392.933 4.277 0 40 GIAB O=C(NCc1ccccn1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 7365789 NUAREDZTJBEIDG-UHFFFAOYSA-N 389.842 4.154 0 40 GIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cc(Cl)ccc2C)CC1=O 7406798 XOEPHONOAZJYAO-GFCCVEGCSA-N 393.270 4.302 0 40 GIAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)c1 8415675 NFCRMCMWLMXWHO-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB COc1ccc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)c(OC)c1 8991745 YXEHDNQTMUBOAA-UHFFFAOYSA-N 379.441 4.357 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccco1 9198578 GETGZSVQXACKPR-HNNXBMFYSA-N 396.516 4.264 0 40 GIAB CCn1nnc2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)ccc21 9646110 BUUWCDPMKBLICR-UHFFFAOYSA-N 384.483 4.403 0 40 GIAB COc1ccc(C)cc1CCNC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 10203374 KEDUDNBYLPLSHF-JOCHJYFZSA-N 398.503 4.014 0 40 GIAB COc1ccc2nc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cn2n1 11693480 IQLVZPZYWIFDKP-UHFFFAOYSA-N 378.819 4.311 0 40 GIAB CCCCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1 12527990 YZCDXNXDXFPBLK-UHFFFAOYSA-N 399.491 4.450 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccccc1SC(F)F 12554334 BGNYYCARSQQTLG-UHFFFAOYSA-N 391.443 4.179 0 40 GIAB Cc1cccc2nc(CSc3ncc(-c4ccccc4)n3C3CC3)cc(=O)n12 12602598 LIZKBYKAPBGHKM-UHFFFAOYSA-N 388.496 4.494 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1OCc1noc(C)n1 12774118 CTCSBIMNDONBGO-UHFFFAOYSA-N 387.823 4.180 0 40 GIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccc(-n2cnnn2)c1 12788183 ZMFGMURDRGIPHW-UHFFFAOYSA-N 398.451 4.191 0 40 GIAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1ccc(SC(F)F)cc1 12800793 HLOPWCOIOPVWTM-UHFFFAOYSA-N 392.427 4.146 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 12980495 MYRJLKAYTMFBOH-GFCCVEGCSA-N 398.887 4.198 0 40 GIAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccco1 13804444 IPPUSHFKZQFJGA-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB CC(C)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)on1 14129027 SRTOUQZSTSFCCW-UHFFFAOYSA-N 383.433 4.060 0 40 GIAB COc1ccc(CN(Cc2ccc(C(N)=O)cc2)[C@H](C)Cc2cccs2)cc1 14198627 KWCGRUMEBBMHQG-QGZVFWFLSA-N 394.540 4.489 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 14414804 IPZVWXWVFRTBNE-UHFFFAOYSA-N 393.874 4.465 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)OC(C)(C)C)CC2 15419545 LFXWYKOWHYVOIK-FQEVSTJZSA-N 389.517 4.055 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1nc2ccc(Cl)cc2s1 16004585 YHVKAJQCPMSOGB-UHFFFAOYSA-N 387.848 4.277 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2C)C1 19237156 NACAUHSHAYVIHU-SANMLTNESA-N 399.538 4.238 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(-n3cccn3)ccc2Cl)C2CC2)cc1 19715128 UBVJXRDMWJTFAU-FQEVSTJZSA-N 381.863 4.415 0 40 GIAB O=c1ccc(-c2ccccc2F)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 20503415 JNGKQOAORCQCPA-ZWKOTPCHSA-N 392.449 4.413 0 40 GIAB biogenic,in-vitro CCc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 21705128 SYKWIYPNQWYHER-HXUWFJFHSA-N 393.483 4.347 0 40 GIAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 22797761 SVCLANVTDUFMMN-INIZCTEOSA-N 382.895 4.269 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccccc1Cl 22906904 DMWDQGXHJWRGSC-FQEVSTJZSA-N 380.875 4.462 0 40 GIAB O=C(C[C@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccccc1F 23382354 SUOLUOKUXBZCIK-IBGZPJMESA-N 392.434 4.035 0 40 GIAB CC(=O)N1C[C@@H](C(=O)Oc2cc(C)c(Cl)cc2C(C)C)Oc2ccccc21 25014088 DUIFGLPYCJBKPJ-FQEVSTJZSA-N 387.863 4.491 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2cccc(Cl)c2)cc1 26311089 ZZPZSKRKLLWBOB-HNNXBMFYSA-N 380.941 4.221 0 40 GIAB Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 27382745 SZPUKBCCSNNFJZ-HNNXBMFYSA-N 392.330 4.451 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)[C@H]3CCCO3)c2C(=O)OC)cc1 28284551 ZFEJFPKFWNOSCX-MRXNPFEDSA-N 389.473 4.108 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N1CCO[C@@H](c2ccc(F)cc2)C1 29112313 UPCUWTGWVZSCLT-QGZVFWFLSA-N 384.234 4.111 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)cc1 30865002 UMJOGNQPAOPEMI-CYBMUJFWSA-N 398.322 4.028 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(-n2cnnc2)c1 32646842 ZEFNQGKPJOEDSO-OAHLLOKOSA-N 378.476 4.415 0 40 GIAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)Cc2cn3ccccc3n2)cc1 32903495 NGVQGPDNNNKFBZ-UHFFFAOYSA-N 387.487 4.058 0 40 GIAB COc1ccc(CC(=O)N[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 32925159 SRJPOPFIGITJAR-KRWDZBQOSA-N 388.467 4.367 0 40 GIAB COc1ccc(C)cc1NC(=O)C1CCN(c2nc3ccccc3s2)CC1 35314150 QNVPFYCTCJLFNJ-UHFFFAOYSA-N 381.501 4.468 0 40 GIAB Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCC2CCCCC2)n1 35415865 XOWIMIJGEPYLRI-HBMCJLEFSA-N 394.563 4.393 0 40 GIAB biogenic,in-vitro OC1=Nc2nc(N3CCOCC3)sc2[C@H](c2ccc(C(F)(F)F)cc2)C1 36366481 GVMLFWIENXXKJV-LBPRGKRZSA-N 383.395 4.122 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCCOc1c(Cl)cccc1Cl 36631250 NEZDNUVCCNGWHW-UHFFFAOYSA-N 390.650 4.473 0 40 GIAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1 40057250 HZEOIOQORUGVFG-UHFFFAOYSA-N 389.455 4.162 0 40 GIAB Cc1cnc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)s1 40073547 YKTNGSVTHGDCAA-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB COc1ccc2c(CN3CCn4cccc4[C@H]3c3ccccc3)cc(=O)oc2c1 40086089 QGTBQMOJHSXXNY-XMMPIXPASA-N 386.451 4.208 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 40097079 JXDCBUQMPKEHLW-UHFFFAOYSA-N 382.338 4.368 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)[C@@H](C)n1cnc2ccccc21 40112362 LSACSXOEQFENOL-RBUKOAKNSA-N 390.531 4.288 0 40 GIAB CC(C)NC(=O)N1CCC[C@H](C(=O)Nc2nc3c(ccc4ccccc43)s2)C1 40128969 NEPDTFHGHFZEGH-HNNXBMFYSA-N 396.516 4.218 0 40 GIAB CC1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)CC1 40140259 UCYDICPBYHDSKQ-UHFFFAOYSA-N 378.266 4.493 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48263852 HXLVJBJVHHZPAD-GOSISDBHSA-N 392.503 4.297 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 48364644 NJSGZHKVCRNYRX-UHFFFAOYSA-N 394.496 4.219 0 40 GIAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(I)c2)c1 70134484 FPSYDWOAOUWJOY-CYBMUJFWSA-N 379.241 4.399 0 40 GIAB CNC(=O)[C@H]1CCCN1Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1 72313900 VBBDDTIBBYHHIB-QGZVFWFLSA-N 385.920 4.327 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72349164 SYZFPTZGRKCWDB-IBGZPJMESA-N 375.447 4.226 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 78733300 HEFSINZBTMLIMF-WOJBJXKFSA-N 381.476 4.008 0 40 GIAB Cc1n[nH]c(C)c1[C@H](C)CC(=O)O[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 89522643 MQCIWSCCLMXELI-BXKDBHETSA-N 398.290 4.397 0 40 GIAB CCOC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)CCCCOC 95435022 RHTKKIQXCQEJFE-KRWDZBQOSA-N 390.307 4.263 0 40 GIAB O=C(Nc1cc(-c2cc(Br)ccc2Cl)[nH]n1)c1cccnc1 102186372 SVLGLBVVIDRLER-UHFFFAOYSA-N 377.629 4.140 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1ccccc1Cl 218850847 UDOBFQJJOZJKLD-MRXNPFEDSA-N 375.852 4.146 0 40 GIAB O=C(Nc1cccs1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 220709974 HUBHYHRHLKMLEQ-CYBMUJFWSA-N 386.452 4.424 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)N=C2S[C@@H](C)CN21 222599597 RBQBGYKQJXGKIV-IWMITWMQSA-N 390.512 4.470 0 40 GIAB Cc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)nc1 224020538 CPSCQVVRVMNNET-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(C)cc3C)CC2)c1 224529452 XVJIFKLIHDAUGQ-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccccc2)c1 225290874 AJBVAVCCTSTMLI-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB Cc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1N1CCCC1=O 225462221 KVEXRVFFHWEIBN-LJQANCHMSA-N 379.529 4.486 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1 225501498 XBIJCLFALLVGPH-FQEVSTJZSA-N 399.560 4.471 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)CCc2ccccc2)c1 225514542 KTVIFYDRUAHWBM-ZDUSSCGKSA-N 376.909 4.434 0 40 GIAB CCN(C[C@H](O)COCCOC12CC3CC(CC(C3)C1)C2)C1CCCCC1 226072406 RDMZABSFBLMXRE-BSCKTTFPSA-N 379.585 4.004 0 40 GIAB Cc1cc(O)cc([C@@H]2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 257232572 GLLMTUZIFJJVNX-LJQANCHMSA-N 388.467 4.450 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 408561096 GOFHNHNRWMIXJT-UHFFFAOYSA-N 392.455 4.152 0 40 GIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1 409343602 FBDNROFBVYVNKB-UHFFFAOYSA-N 397.456 4.034 0 40 GIAB FC(F)(F)c1ccc(-c2noc(CN3CCC[C@H]3[C@@H]3CCCOC3)n2)cc1 563066585 VRXYFGFIYSDJGS-ZBFHGGJFSA-N 381.398 4.146 0 40 GIAB Cc1cc2ncc(C(=O)N3CCC([C@H](F)c4ccccc4F)CC3)c(C)n2n1 570471012 VGABEDGWVKCMLN-FQEVSTJZSA-N 384.430 4.048 0 40 GIAB OC[C@H](N[C@@H]1CCN(Cc2ccccc2)C2(CC2)C1)c1cccc(Cl)c1F 570514910 XTWWEIIPHVXUKF-XLIONFOSSA-N 388.914 4.299 0 40 GIAB CN(C(=O)c1cn(C)nc1[C@@H]1CCOC1)c1ccc2c(c1)oc1ccccc12 570596004 JDYAERWLDYGMOJ-CQSZACIVSA-N 375.428 4.100 0 40 GIAB Cc1ccc(CC(=O)N[C@@H]2CCCn3cnc(-c4ccc(N(C)C)cc4)c32)cc1 585110695 VHCNYWPAJLUWDN-OAQYLSRUSA-N 388.515 4.118 0 40 GIAB Cc1ncc(CN2CCC(Cc3ccnc(Nc4ncc(C)s4)c3)CC2)cn1 585263045 XBGPRMSCOONMAC-UHFFFAOYSA-N 394.548 4.143 0 40 GIAB CO[C@@H](c1nc(-c2ccc3scc(Br)c3c2)no1)[C@@H]1CCOC1 664911609 FLVQBGXWMCVSDZ-QMTHXVAHSA-N 395.278 4.438 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1sccc1-n1cccc1 32899034 QWOUKRPAZLLNFZ-UHFFFAOYSA-N 376.485 4.056 0 40 GIAB CCOc1cccc2cc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12 2686648 XGUNTWVGAPCRQN-UHFFFAOYSA-N 386.469 4.322 0 40 GIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)cc1 1324628 GGVQAXNFHLGGTJ-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB CC(=O)N1CCc2cc(-c3csc(NC(=O)CCc4ccccc4)n3)ccc21 1365510 HVLQJWWZCWBVTF-UHFFFAOYSA-N 391.496 4.290 0 40 GIAB CC(=O)Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1 1371491 PTNPQARCYNWKKA-UHFFFAOYSA-N 396.582 4.083 0 40 GIAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1Br 3581265 PDPAIALXXDYRSA-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB CCc1ccc(C(=O)NCc2ccc(OCc3cccnc3)c(OC)c2)s1 32914571 SRIJGGYSDFCTCX-UHFFFAOYSA-N 382.485 4.223 0 40 GIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1 6313741 QZCIQRZZUXUUSD-UHFFFAOYSA-N 395.484 4.246 0 40 GIAB COc1ccc(OC)c(NC(=O)COc2ccc(OCc3ccccc3)cc2)c1 6396056 WTGMZDLTOGHTDN-UHFFFAOYSA-N 393.439 4.300 0 40 GIAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1 6569595 NGATVHOYSANODD-UHFFFAOYSA-N 397.544 4.302 0 40 GIAB O=C(CNC[C@@H](c1ccco1)N1CCCCC1)Nc1cccc(Cl)c1Cl 22038328 WOUORRRYFXIWMF-INIZCTEOSA-N 396.318 4.342 0 40 GIAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(C)(=O)=O)C[C@H]1C 10153305 MMUMPUHFERDLDN-OXQOHEQNSA-N 386.517 4.119 0 40 GIAB O=C(Nc1c(F)cccc1F)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314238 VFYHQZRRDVEODL-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)cc3)ccc2C)cc1 10314866 PNAPQFGWZKZKQY-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 10338864 INEADMUNPDDHOF-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(C)c(C)c4)c3)nn12 8071472 ONFFXMRNSIJTLG-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB Cc1ccc2nc(CN3CCC[C@@H]3c3ccc(Br)cc3)cc(=O)n2c1 53714305 XTDCKIVKYLVZPU-GOSISDBHSA-N 398.304 4.103 0 40 GIAB COc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1 104049487 KCWFPVHEPZVJLF-PBXDDXTRSA-N 394.559 4.049 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)cc1 990064 CKFNLEMJDBRLDN-VWLOTQADSA-N 385.463 4.311 0 40 GIAB COc1cc(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1O 1008682 BKZCGLHVDIAKRY-VIZOYTHASA-N 393.823 4.430 0 40 GIAB CN(Cc1nccn1C(F)F)Cn1nc(-c2cccs2)n(C2CC2)c1=S 12520630 BBSPNKUHBWQHHW-UHFFFAOYSA-N 396.492 4.159 0 40 GIAB CC(=O)c1c(C)nc(C)nc1S[C@H](C)C(=O)Nc1ccccc1C(F)(F)F 24833388 UDEKVSINUKJVCP-LLVKDONJSA-N 397.422 4.434 0 40 GIAB Cc1nc(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc1-c1nccn1C(F)F 12560121 XLBZWHBHXWDSMB-GFCCVEGCSA-N 381.235 4.233 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 101176397 HCYCUAOHHQFOOQ-FSSWDIPSSA-N 384.435 4.046 0 40 GIAB COc1cccc(-c2noc(C(=O)NC(c3ccccc3)c3ccccc3)n2)c1 1428894 PFIIPOXGQMHXJU-UHFFFAOYSA-N 385.423 4.265 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)c1 20152143 CJHBIDQEUOVIKP-UHFFFAOYSA-N 397.283 4.435 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1O)c1ccccc1 3297451 NYKLFPUZVGXCLS-OAQYLSRUSA-N 391.423 4.328 0 40 GIAB C[C@H](NC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccc(C(F)(F)F)cc1 43917434 USIFEIOKVVZEIA-LBPRGKRZSA-N 391.393 4.480 0 40 GIAB COc1cc2c(cc1OC)CN(c1nc(-c3cccnc3)nc3ccccc13)CC2 3323090 QHPSLJAKKCZNLE-UHFFFAOYSA-N 398.466 4.272 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc[nH]1)N(CC(F)(F)F)c1ccc(Cl)cc1 57985805 WLGOPYLLKOWKHQ-INIZCTEOSA-N 385.817 4.401 0 40 GIAB CCOc1ccc(C(=O)Nc2cnn(Cc3cccc(C)c3)c2)cc1OCC 28574445 WLEWJPUSKQMLAD-UHFFFAOYSA-N 379.460 4.290 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)-c1ccccc1C2 12789417 GSAMQARNAQWSMV-UHFFFAOYSA-N 376.485 4.334 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 12938634 LAFWSDIPPPKQMM-AWEZNQCLSA-N 382.485 4.333 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)c2ccc(Br)s2)n1C 8428022 FCEFCININSFFMZ-UHFFFAOYSA-N 398.307 4.183 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c2cccnc12 69696861 BGBDAPMZCJTNTK-KRWDZBQOSA-N 388.471 4.426 0 40 GIAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)c1ccc(Br)cc1 6097793 NYPYXOKMLVKQQE-LLVKDONJSA-N 380.311 4.131 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCc1ccncc1 6045702 ATMLNUYQPRLQTM-DHZHZOJOSA-N 398.441 4.403 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ccccc2)CC1 6124827 HJVVSRZZQQWHRY-UHFFFAOYSA-N 399.853 4.405 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C(\CC(=O)O)c1nc2ccccc2s1 5131016 FVPCYMNIIXFNDX-MDWZMJQESA-N 385.441 4.337 0 40 GIAB COc1ccccc1-n1nnc(C(=O)Nc2ccc(Cl)cc2Cl)c1C 4511608 HUPVSXCDEPCCOA-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2csc(-c3cccs3)n2)cc1C 5451972 ZSLXEWMQGSYXPN-UHFFFAOYSA-N 378.544 4.009 0 40 GIAB COc1ccc(N2C(=O)C[C@@]2(C(=O)Nc2ccccc2C)c2ccsc2)cc1 5483659 JLUDRJYZQUSIGK-QFIPXVFZSA-N 392.480 4.336 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2Cc2ccccc2)C[C@H]1C(=O)O 14632467 IFJUFHTTZYYGPP-OALUTQOASA-N 397.471 4.119 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1 4749294 CLGATKMODTZVIV-UHFFFAOYSA-N 385.870 4.160 0 40 GIAB O=C(N[C@@H]1CCCOc2ccccc21)N1CCC[C@H]1c1cccc2c1OCCO2 67080794 RUXHQQTWDORNCH-MOPGFXCFSA-N 394.471 4.218 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc2ccccc2n1 6984479 LLAQYNWEPQFFSH-CQSZACIVSA-N 377.469 4.091 0 40 GIAB O=c1c(Cl)c(NCCc2c[nH]c3ccccc23)cnn1Cc1ccccc1 15208681 DQBLXSVSDZUTJX-UHFFFAOYSA-N 378.863 4.081 0 40 GIAB COc1ccc(OCCSCC(=O)Nc2ccccc2C(F)(F)F)cc1 5938325 UWUYYPVLQWJJBF-UHFFFAOYSA-N 385.407 4.465 0 40 GIAB Cc1ccc2c(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)coc2c1C 15388598 MTEBWEODZOIMQG-UHFFFAOYSA-N 384.863 4.343 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)Cc1noc2ccccc12 7864067 VSKSNUROHCBZBT-UHFFFAOYSA-N 379.368 4.037 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c3ccccc23)cc1 16780629 ANTQKAGCCSYLHN-UHFFFAOYSA-N 399.468 4.216 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9451632 ULYSVIKPAKIMOX-UHFFFAOYSA-N 394.428 4.080 0 40 GIAB O=C(Nc1cccc(-c2nnco2)c1)N(CCCO)[C@@H]1CCCc2ccccc21 72306173 IMIUMDJGZQNERN-HXUWFJFHSA-N 392.459 4.031 0 40 GIAB CCc1nc2ccccc2c(C(=O)Nc2ccc(CN3CCOC3=O)cc2)c1C 97206470 VTNVSIHEXNIKTI-UHFFFAOYSA-N 389.455 4.310 0 40 GIAB COc1ccc2cc(CN3c4ccccc4[C@H](C(N)=O)C[C@H]3C)c(Cl)nc2c1 71811775 ARGWBQIVQNBSMS-FZKQIMNGSA-N 395.890 4.265 0 40 GIAB COc1ncccc1NC(=O)Nc1ccc(N2CCCCC2)c2ccncc12 83915430 CNIGVWIKLOXFDY-UHFFFAOYSA-N 377.448 4.273 0 40 GIAB O=C(Nc1cccc(I)c1)c1cccc2c1CCCC2 98073073 RGFUZHUHHXKTST-UHFFFAOYSA-N 377.225 4.422 0 40 GIAB CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3ccc(O)c(Cl)c3)cc21 95954098 SKEVTCOEHDRZGL-UHFFFAOYSA-N 388.851 4.069 0 40 GIAB COCc1ccccc1CNC(=O)COc1ccc(Cl)cc1C(F)(F)F 95992751 MCFDTPACMRQGBO-UHFFFAOYSA-N 387.785 4.200 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N2CCCCC2)cc1 27581777 BPKGEFFLJOAYDA-MRXNPFEDSA-N 391.309 4.308 0 40 GIAB CN(c1ccccc1C(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 408602890 DCSCFJMIMOXXSX-UHFFFAOYSA-N 396.468 4.127 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)c1cccc(NC(=O)C2CCCCC2)c1 32763711 NWTCFBXXIHVFSH-UHFFFAOYSA-N 390.487 4.054 0 40 GIAB CCCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 218981294 QGPXZQAJTKVMDM-UHFFFAOYSA-N 392.421 4.457 0 40 GIAB CCOC(=O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1 408988325 HPVJRHJYNXZLFS-UHFFFAOYSA-N 398.484 4.275 0 40 GIAB Cc1cc(C(=O)CCCCNC(=O)OC(C)(C)C)cnc1N1CCCCC1 72219200 UAGLOYCPBLHRPA-UHFFFAOYSA-N 375.513 4.258 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccccc3C(C)C)n2)c1 219300052 JBSRHDCBIWSYQA-INIZCTEOSA-N 379.460 4.252 0 40 GIAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1cnc2ccccn2c1=O 32900044 RLSPUXBPWSJCKY-UHFFFAOYSA-N 398.447 4.224 0 40 GIAB Cc1[nH]c2ccc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)cc2c1C 42669962 RUPDQSLNQFVQPS-UHFFFAOYSA-N 388.471 4.072 0 40 GIAB CCCOc1ccccc1CCCNC(=O)COc1cccc2c1CCCC2 223355704 YYSFMUAIEWOFAN-UHFFFAOYSA-N 381.516 4.482 0 40 GIAB Cn1ncc2c1C[C@H](c1nc(C3(c4cccc(C(F)(F)F)c4)CC3)no1)CC2 564290355 OJUCBYNKOTXXRI-GFCCVEGCSA-N 388.393 4.174 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 225726997 JNWRIHCYUUOHAJ-BHMJEEKUSA-N 380.513 4.132 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224143029 PUAQNOXHTOHMKU-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB CC(C)c1ccc(N2CCN(CC(=O)Nc3cccc4cccnc34)C2=O)cc1 49026394 ONUVEJWMSROCQL-UHFFFAOYSA-N 388.471 4.239 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCC2)cc1 44872893 VKPVGPPEWRURNB-FQEVSTJZSA-N 386.923 4.410 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 40133244 RMCAGPMISDBGBY-VAVQPMOSSA-N 381.495 4.112 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223141341 XPZCDMIMHCOWLP-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 222932504 GSKOHPTUSOMOBP-RTWAWAEBSA-N 392.528 4.206 0 40 GIAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1COc1cc(C)cc(C)c1 224537239 UDHPHCDXBOWEAP-UHFFFAOYSA-N 396.531 4.059 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1 225569559 KGBPSJGEUUFTLO-UHFFFAOYSA-N 383.488 4.097 0 40 GIAB CCOc1ccc(S(=O)(=O)NCc2cccc(Oc3ccccc3)c2)cc1 223716092 XWZIMCMGUSADKM-UHFFFAOYSA-N 383.469 4.356 0 40 GIAB CCN(CC)c1ccc(N)cc1NC(=O)c1cc(Br)ccc1OC 226261436 ZYPLSKJJCMEDED-UHFFFAOYSA-N 392.297 4.138 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccccc2Cl)cc1 239377953 OFYYPUXUJXJWOP-AFHBHXEDSA-N 379.843 4.231 0 40 GIAB C[C@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1cccc(Cl)c1 257270188 MTCMKPPWPOAGCO-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB CCn1c(NC(=O)c2cc(-c3ccc(OC)cc3)[nH]n2)nc2cc(C)ccc21 1637260199 DKGVDRAGKFXCHF-UHFFFAOYSA-N 375.432 4.016 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cccc3cccnc23)cc1Br 1616026767 YWJZKNWVCPDOQA-UHFFFAOYSA-N 391.290 4.415 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCCCn1ccnc1-c1ccccc1 90583545 IYNGLLRDPFSMKD-UHFFFAOYSA-N 384.867 4.424 0 40 GIAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1 57406083 IEUVZJJVCMUPOG-OAQYLSRUSA-N 399.538 4.103 0 40 GIAB O=C(NCc1cc(Br)ccc1OC(F)F)c1ccnc(Cl)c1 60337894 XGVDMNCPCBAFRH-UHFFFAOYSA-N 391.599 4.029 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCc4cc(C(F)(F)F)ccc4C3)n[nH]2)o1 1643122330 ALFFFAQECAPRFV-UHFFFAOYSA-N 375.350 4.195 0 40 GIAB CCCn1ncc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c1C 1615159878 QDNICSQGFKOEEU-SFTDATJTSA-N 398.526 4.403 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)CC 649837 HXEJGPMIGIZRCL-YBEGLDIGSA-N 399.830 4.399 0 40 GIAB COc1ccc(C2(NC(=O)c3cccc(N4CCCC4=O)c3)CCCC2)cc1 12197659 WAULWQREPGEYIC-UHFFFAOYSA-N 378.472 4.021 0 40 GIAB O=C(NCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 13303379 CWECLZCKMKKXJQ-RCCKNPSSSA-N 390.870 4.427 0 40 GIAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713345 MKLAWLVVANBWFF-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=C(Nn1cnc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 14315692 NHIQPRVVSRBQHW-UHFFFAOYSA-N 389.434 4.014 0 40 GIAB CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(Br)cc1 16121400 XIFGWDOALCTIIA-UHFFFAOYSA-N 376.275 4.427 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)c1 17077773 JXDPQCGGMFKDKL-UHFFFAOYSA-N 380.469 4.459 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C[C@@H]3CCOC3)cc2n1 19452356 ZZYHCDATKVHXQA-BBRMVZONSA-N 382.430 4.045 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)C2CCC2)C1 19591028 YVIQAWVKQKDNKE-RUZDIDTESA-N 390.527 4.051 0 40 GIAB Cc1nn2c(ncc3c(=O)n(-c4ccncc4)ccc32)c1-c1cccc(Cl)c1 19962580 KDIDLHIAVVAALP-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB COc1ccc(CN(C(=O)c2cc3cc(C)ccc3o2)C2CCN(C)CC2)cc1 19221251 MVTZMYIXQGBCPQ-UHFFFAOYSA-N 392.499 4.486 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccccc1CN1CCCCC1 19662402 AOMANZDFGLOJIL-UHFFFAOYSA-N 392.478 4.309 0 40 GIAB CC1CCC(NC(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3N2)CC1 257307572 SZGXCJMNAHCWKV-DTRVMNQUSA-N 395.547 4.059 0 40 GIAB O=C(CN(Cc1ccco1)C(=O)Cc1ccccc1Cl)Nc1ccccc1 21711501 XUOSOEPODVAHEU-UHFFFAOYSA-N 382.847 4.143 0 40 GIAB CCCCOC(=O)/C=C/c1cc(OC)c(/C=C/C(=O)OCCCC)cc1OC 953014152 OBEOPCJRASUAMB-WGDLNXRISA-N 390.476 4.417 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c1 1509868 KNRRVXKQGDSSLM-UHFFFAOYSA-N 375.424 4.496 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)cc1 4077349 JFACSFJDCJDCMC-UHFFFAOYSA-N 379.485 4.117 0 40 GIAB CCCCSc1nnc(CNC(=O)c2ccccc2)n1-c1ccccc1OC 4059316 MBBFEKJQFNNALU-UHFFFAOYSA-N 396.516 4.098 0 40 GIAB O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccccc1 5143260 GYKWVILLCVTBKC-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccncc2)nc2ccccc21 23144246 DDLXXTIJNYILSS-UHFFFAOYSA-N 392.846 4.399 0 40 GIAB O=C1OC2(CCN(C(=O)CCc3c(F)cccc3Cl)CC2)c2ccccc21 211109199 MEEFXPSQSVXJJF-UHFFFAOYSA-N 387.838 4.100 0 40 GIAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)Oc1ccccc1 4519446 KXRFIWLZHOXKTI-SFHVURJKSA-N 387.482 4.052 0 40 GIAB Cc1nc(-c2ccc(CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)cc2)cs1 40073699 QMFUKAPLKUJMPZ-NRFANRHFSA-N 391.540 4.052 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)C1 40160571 LRYQNURAOMUJAW-KRWDZBQOSA-N 398.528 4.265 0 40 GIAB CCOc1cccc2c1OCC(C(=O)N[C@@H](c1ccccc1)c1ccccn1)=C2 40130538 VBYZTJGDEFNOKO-QFIPXVFZSA-N 386.451 4.162 0 40 GIAB O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c2c1CN(C1CCCCC1)CN2 20437570 YHMLSVZVPRVONI-UHFFFAOYSA-N 376.913 4.066 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1-c1ccncc1 32579409 MUIWRAOCFKESAO-HNNXBMFYSA-N 381.505 4.115 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccccc2)C1 707137 RSVMNRMUOQMYMB-NSHDSACASA-N 382.769 4.350 0 40 GIAB COc1cccc(NC(=O)c2sc3nc4cc(OC)ccc4cc3c2N)c1 933868 IWYYMPNQIAMKBP-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB O=C(CCN1CCN(c2cccc(Cl)c2)CC1)Nc1cccc(Cl)c1 1299115 QDROKDULFBSJJP-UHFFFAOYSA-N 378.303 4.144 0 40 GIAB c1ccc2c(c1)CCN2c1ncnc2c1nnn2Cc1cccc2ccccc12 1425168 ZKWSSJFBYNQFNG-UHFFFAOYSA-N 378.439 4.117 0 40 GIAB CC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2417621 ALIHPMCDNOEYGO-IRXDYDNUSA-N 385.830 4.175 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(Cc1ccco1)C3=O 2421751 GRTFMCNQFVUYMC-FQEVSTJZSA-N 387.391 4.145 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccc(OC)c1 2449276 XKUNZQARIKBFMP-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(F)cc3F)n2)cc1 3007370 PHOGHXQKRKBBFW-UHFFFAOYSA-N 393.440 4.223 0 40 GIAB O=C(Nc1ccc(Cl)cn1)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1 3092271 ZQVKVWPFBGSPIS-UHFFFAOYSA-N 387.226 4.288 0 40 GIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(C)C)S(C)(=O)=O 3388472 BURFZWKZLICMDV-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2)c(C)n1C1CC1 3508824 CHKYOTBACRTCPX-UHFFFAOYSA-N 376.250 4.242 0 40 GIAB O=C(COc1ccc(F)cc1Br)N[C@H]1CCCc2ccccc21 3606521 QEIGOYACCBGSOI-INIZCTEOSA-N 378.241 4.161 0 40 GIAB CC1=NN(C(=O)c2sc3cc(F)ccc3c2Cl)[C@](O)(C(F)(F)F)C1 4124156 CTDLBGGNBNZJEW-CYBMUJFWSA-N 380.750 4.167 0 40 GIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1 4835885 MHJRDNVDZUZVQO-UHFFFAOYSA-N 394.500 4.208 0 40 GIAB Cc1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@@]2(O)C(F)(F)F)cc1C 4866720 UUCGQIUCMZPQFZ-LJQANCHMSA-N 398.425 4.102 0 40 GIAB CCN(CC)C(=O)CSc1nc(-c2cccc(C)c2)nc2c1COC(C)(C)C2 5324245 RHIJPPGTCPIKSW-UHFFFAOYSA-N 399.560 4.264 0 40 GIAB CCc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)cc1 5655815 OWRGGHGEFPNLHI-UHFFFAOYSA-N 382.243 4.117 0 40 GIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2nnc(N)s2)cc1 5657462 YILCBOWHUHFLHO-UHFFFAOYSA-N 399.545 4.398 0 40 GIAB O=c1[nH]c(CSc2ncnc3sc4c(c23)CCCC4)nc2ccccc12 5932500 IABPLMVUBZFNEV-UHFFFAOYSA-N 380.498 4.099 0 40 GIAB CCCn1nc(C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O 6274411 HZWHWAQZDHZMKL-UHFFFAOYSA-N 397.478 4.326 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Cl)cc1 6478263 LSLPCZPWECOTEN-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)Nc4cccnc4)c(C)c3cc12 6624583 WEINSJSZTACTKO-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB biogenic Cc1cc2occ(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C 6648964 DXRFKOQZYSFBAZ-UHFFFAOYSA-N 385.485 4.449 0 40 GIAB Cc1ccc(C(C)C)c(OCc2nnnn2-c2ccc(Br)cc2)c1 6764194 QXEKGVYODAEGEC-UHFFFAOYSA-N 387.281 4.436 0 40 GIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 6822328 OUQLTQGEWWFGAS-IWGBCORSSA-N 397.478 4.239 0 40 GIAB COc1cc(OC)c2c(-c3ccccc3)cc(S[C@@H]3CCOC3=O)nc2c1 7040262 SVDTWBACGIKQDK-GOSISDBHSA-N 381.453 4.327 0 40 GIAB Cc1nc(SCC(=O)NCCc2ccc(F)cc2)n(C2CCCC2)c1C 7140047 DQUNJPLXEAZIGP-UHFFFAOYSA-N 375.513 4.205 0 40 GIAB COc1cc(C)c(CN(C)[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 7453903 ICBVTSSUPWMFQK-GOSISDBHSA-N 384.520 4.396 0 40 GIAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2)c(OC)c1 7601280 VSSNRBWYOKJSQH-UHFFFAOYSA-N 384.505 4.224 0 40 GIAB Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NCc1ccc(F)cc1 8770547 MFGIHSNXSOBWIU-UHFFFAOYSA-N 384.436 4.165 0 40 GIAB Cc1occc1-c1nnc2sc(-c3ccc(F)c(Br)c3)nn12 9048438 FYZPAEBUDJQSPH-UHFFFAOYSA-N 379.214 4.323 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 10431761 VNWNFTPAWATTMX-QGZVFWFLSA-N 386.455 4.278 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(Cl)cc3)n2)cc1 12441131 URNKTLPLBZNUJI-UHFFFAOYSA-N 381.863 4.291 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)n1 12519939 GPPYACBDYFKIHZ-UHFFFAOYSA-N 375.457 4.166 0 40 GIAB CCCCCn1c(SCC(=O)NCCCOC(C)C)nc2ccccc21 12544710 UHVRCFIUBGGTIU-UHFFFAOYSA-N 377.554 4.250 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1 12551918 QCEFUNWBFNEARH-QGZVFWFLSA-N 377.488 4.426 0 40 GIAB O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)NCCC1=CCCCC1 12820009 OBYZGGYQLNGBJX-UHFFFAOYSA-N 393.512 4.132 0 40 GIAB COc1ccccc1CN(C)[C@H](C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 12855748 JOZDNKLHFDOQJQ-CYBMUJFWSA-N 395.484 4.446 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)c2ccc(F)cc2)cc1 12993461 QAOKNKKNVGRYDZ-CQSZACIVSA-N 384.480 4.323 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 13012650 XIKRCAHVGNHSBR-KRWDZBQOSA-N 390.439 4.368 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@H](Cc1ccsc1)c1nccs1 19119086 YXLBQZAOYCSTHU-BXUZGUMPSA-N 396.488 4.308 0 40 GIAB CC(C)CC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19446299 MKASUSOUKXRQCF-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB CCn1cnc2cc(NC(=O)CCc3nc(-c4ccccc4Cl)no3)ccc21 19578258 USPMNAWILXCERC-UHFFFAOYSA-N 395.850 4.331 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)C2CC2)C1 19578774 MJTYMDXPZGBJPT-QHCPKHFHSA-N 396.556 4.065 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1 20403981 IYEXOHYCYGYVJV-QGZVFWFLSA-N 393.270 4.245 0 40 GIAB Cc1cccc([C@](O)(c2ccccc2)[C@H](CN2CCOCC2)c2ccccc2)c1 20440655 DGRSYBGFFBYEHK-CLJLJLNGSA-N 387.523 4.347 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H]2CCCc3ccccc32)c(Cl)c1Cl 20484995 SPSKDZURXWDJLJ-ZDUSSCGKSA-N 386.300 4.358 0 40 GIAB COc1cc(N[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc(OC)c1OC 21819125 JRABHHDDNPSAOE-JTQLQIEISA-N 399.274 4.458 0 40 GIAB Clc1cc(CSc2nncn2Cc2ccco2)cc2c1OCCCO2 22379556 LLRLONOCGAAXPD-UHFFFAOYSA-N 377.853 4.026 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N[C@@H]1CCCC[C@H]1C(F)(F)F 22763289 DMNSGHXPRWOPSI-GHMZBOCLSA-N 393.331 4.292 0 40 GIAB CC[C@H](NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1ccc(C)cc1 23055185 LYWZVWPFMSIWNP-KRWDZBQOSA-N 383.517 4.041 0 40 GIAB CCOC(=O)c1ccc(COc2ccc(C)cc2-n2nc3ccccc3n2)cc1 24605437 PPPBBVCABBIAIA-UHFFFAOYSA-N 387.439 4.485 0 40 GIAB Cc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)C(F)F)n2)cc1 25184249 UULBLQHJRAYKIO-UHFFFAOYSA-N 385.342 4.359 0 40 GIAB CCOc1ccc(C(=O)Nc2ccn(Cc3ccccc3F)n2)cc1OCC 27916057 JRTMMCANQDRXND-UHFFFAOYSA-N 383.423 4.120 0 40 GIAB Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)Nc2ccc(Cl)cn2)o1 27934897 UIDPUHBJSDCALA-UHFFFAOYSA-N 384.745 4.152 0 40 GIAB O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Br)o1 28220626 CFNPVJUGYBHYIK-UHFFFAOYSA-N 380.629 4.193 0 40 GIAB O=C(CSc1ncnc2ccsc12)N[C@@H]1CCCC[C@@H]1C(F)(F)F 28438161 BDVCCVSMZIPREI-VHSXEESVSA-N 375.441 4.021 0 40 GIAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cccc(C)c3)c3ccccc32)cc1 28535855 FUTHLPCBQOSNPO-UHFFFAOYSA-N 399.450 4.481 0 40 GIAB Cc1cc(C)c(/C=C/C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1C 31712724 PRUNCTWEEXJRJQ-QPJJXVBHSA-N 388.393 4.003 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578920 YZWKYFSQNVANIM-HNNXBMFYSA-N 395.459 4.125 0 40 GIAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 36397811 OJADMSXOHKZUAB-GDBMZVCRSA-N 380.419 4.144 0 40 GIAB C[C@@H](CCc1ccc(O)cc1)NC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40104450 ZMHBZTSHQBXCAD-HNNXBMFYSA-N 393.443 4.380 0 40 GIAB CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40134002 KTDXRGOGVYGFJJ-RXVVDRJESA-N 385.529 4.359 0 40 GIAB OC1=Nc2c(ncn2-c2cccnc2)[C@H](c2ccc(F)c(Br)c2)C1 40268212 ZVBAVCIALGDFLC-LBPRGKRZSA-N 387.212 4.293 0 40 GIAB CC(C)Oc1ccccc1CNC(=O)C(=O)Nc1cccc(Cl)c1Cl 42645907 VIFSCUSLJONENC-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB C[C@H](Sc1nncn1[C@H](C)c1ccccc1)C(=O)Nc1cc(F)ccc1F 48368289 KNGKKMGYBDVHKB-OLZOCXBDSA-N 388.443 4.285 0 40 GIAB Cc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(Cl)c(F)c4)no3)n2)c1 49006342 HHUSGPCZRQFDLT-UHFFFAOYSA-N 382.782 4.050 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@H]2C)C[C@@H]2CCCC[C@@H]21 58788503 PFEAOGPSDOLYCY-RKNHFHLDSA-N 398.547 4.163 0 40 GIAB CN(C(=O)Nc1cccc(N2CCOC2=O)c1)[C@H](Cc1ccccn1)C(C)(C)C 72306234 JPVOMTCWHSQQNR-LJQANCHMSA-N 396.491 4.159 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350242 DMGBGTLRSPDTQH-QGZVFWFLSA-N 394.906 4.079 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2CCOc2ccc(F)cc2)n1 72354860 XVKZLFBTYGTOJK-FQEVSTJZSA-N 396.441 4.220 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN2CCOc2ccc(F)cc2)n1 72354861 XVKZLFBTYGTOJK-HXUWFJFHSA-N 396.441 4.220 0 40 GIAB O=C(COc1ccccc1)N1CCC(c2cncc(-c3cccc(F)c3)n2)CC1 72359474 RMTKIPRXJNRGOI-UHFFFAOYSA-N 391.446 4.068 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(CCc1cccs1)Cc1ccco1 77183948 MCCRFAFDFKFLOR-UHFFFAOYSA-N 379.437 4.333 0 40 GIAB COc1cc(Cc2cc(-c3ccc(Cl)cc3)nnc2O)cc(OC)c1OC 79473822 JRGCALNNOYPEBO-UHFFFAOYSA-N 386.835 4.119 0 40 GIAB CCC[C@@H](CCO)CNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C 81800818 HHLJZOKBFIHLBE-HNNXBMFYSA-N 377.916 4.178 0 40 GIAB Cc1nc(C(=O)NC2CCC(c3ccccc3)CC2)nn1-c1ccc(F)cc1 84280532 XWUOYFBTWUGTPQ-UHFFFAOYSA-N 378.451 4.171 0 40 GIAB O=C(CN[C@@H]1CCCC[C@@H]1C(F)(F)F)N[C@H](c1ccccc1)c1nccs1 95941223 JEPWDFXXBQMFNC-ZMSDIMECSA-N 397.466 4.059 0 40 GIAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c(F)cc1F 97091055 HCFYPJIAJJKYTK-UHFFFAOYSA-N 379.790 4.465 0 40 GIAB C[C@H](NC(=O)Cn1ccnc1-c1ccccn1)c1ccc(Cl)cc1Cl 103919354 NPSSIIYHZVCIMQ-LBPRGKRZSA-N 375.259 4.129 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 105771514 COAASFIYMMVKKQ-CJNGLKHVSA-N 396.299 4.195 0 40 GIAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cccc(Br)c1 107083144 BQCVAXUVOGTYCK-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1ccc(F)cc1 108043898 GFOXKTSHWGGWBN-UHFFFAOYSA-N 377.828 4.184 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118913077 KXGVEGMKQFWNSR-MQQQHGEZSA-N 392.580 4.478 0 40 GIAB in-vitro C[C@@H](C[C@H](O)c1ccco1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 128474531 YXIXLBWLUCESMK-GUYCJALGSA-N 385.395 4.240 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCCc2ccccc21 219383639 JYMHPVVDWABOMV-JOCHJYFZSA-N 380.532 4.420 0 40 GIAB CC[C@@H](NC(=O)C1CCN(c2ccc(C)cc2)CC1)c1ccc(OC)c(OC)c1 219865628 MYAZIKNHMBUPKD-OAQYLSRUSA-N 396.531 4.496 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222701227 ALZWFWWFZLKUQQ-CVEARBPZSA-N 377.440 4.256 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224008304 ULJQXVVYYXBKGA-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB CCCc1ccc(OCCNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 224096265 MUGDSBSCTVLGOR-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225042668 QEMXLZSDGSEZGH-CYBMUJFWSA-N 384.501 4.304 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCCC2)cc1Cl 225400909 CJLABZKEIQXNHG-UHFFFAOYSA-N 397.972 4.069 0 40 GIAB CCSc1nnc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)s1 225697751 DZKYVRHZTDMTTP-UHFFFAOYSA-N 376.551 4.134 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@@H](c2noc(-c3cccs3)n2)C1 245171838 XXKCSEALUBIYSQ-GFCCVEGCSA-N 389.477 4.045 0 40 GIAB Cc1cc(N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)ccn1 253400059 KLBRFXCVQRNLCK-UHFFFAOYSA-N 377.410 4.055 0 40 GIAB Cc1noc([C@H]2CN(C(=O)/C=C\c3cc(F)ccc3F)C[C@@H]2c2ccccc2)n1 253473067 RFDMRRISMJDAEQ-OEKCSINQSA-N 395.409 4.079 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl 253633069 DFBKLUNHFCTMDC-IQKIXQOWSA-N 380.913 4.481 0 40 GIAB aggregator,endogenous,in-man Cc1cnc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cn1 257202121 AKONKGRZEWKLMN-INIZCTEOSA-N 396.878 4.037 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260818155 VPZJWYBMVHSAOQ-XMSQKQJNSA-N 376.541 4.474 0 40 GIAB O=C(CCc1ccccc1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390832065 WZWBRTDMRNORMQ-UHFFFAOYSA-N 379.426 4.306 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(C)cc1 409174079 LCIIVSXZSBFJRV-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB Cc1ccsc1-c1nnc(NC(=O)CSCc2c(F)cccc2F)o1 519035368 SFEKRVXOAYMQNI-UHFFFAOYSA-N 381.429 4.257 0 40 GIAB Cc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3nc4ccccc4s3)o1)CC(=O)O2 524733001 KRWIMLBMYXILNR-GFCCVEGCSA-N 392.436 4.004 0 40 GIAB Cc1nc(/C=C/C(=O)N2CCC[C@@H]2c2csc(Nc3ccccn3)n2)cs1 585292008 WRALUNCBCQRVLG-KXPUMZMLSA-N 397.529 4.424 0 40 GIAB CC(F)(F)c1ccc(CNC(=O)NC[C@H](O)c2cccc3ccccc23)cc1 1251487880 JQCFQDYRFZVAPR-FQEVSTJZSA-N 384.426 4.484 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)[C@@H]1Cc2ccccc2S1 1566355190 SWFZDRNJQOMELK-NRFANRHFSA-N 382.529 4.207 0 40 GIAB O=C1C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 1701219 SFFBIIMMBIRGKT-UHFFFAOYSA-N 398.462 4.037 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1 102529140 YANYWGZXMDEXHC-UHFFFAOYSA-N 383.451 4.491 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 6056773 ULGHAPYIPSUECO-LBPRGKRZSA-N 382.243 4.251 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(C)c(C)c1 7939854 AMTJPMTYPDVBGK-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 104006282 GTDQWORSVBYFSD-DHDCSXOGSA-N 391.279 4.162 0 40 GIAB CCCC[C@H](c1nnnn1C(C)(C)C)N1CCN(c2cccc(C)c2C)CC1 57669739 MCTOHFHZXFENAJ-HXUWFJFHSA-N 384.572 4.098 0 40 GIAB CCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1 812060 SLEOJSCGBSHBAD-UHFFFAOYSA-N 380.400 4.192 0 40 GIAB O=C(O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1Cl 47318109 UAQCTOOWFOSAAM-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB COC(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)s1 24745988 UOHSCXLACVPEDH-UHFFFAOYSA-N 390.461 4.063 0 40 GIAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H]1CCSc2ccc(F)cc21 24958265 BNMZCVPFEJBSGX-HKUYNNGSSA-N 392.540 4.200 0 40 GIAB CC[C@@H](C)n1nccc1NC(=O)c1cnn(-c2cccc(Br)c2)c1 106598475 BBRJMUAMTFLCJD-GFCCVEGCSA-N 388.269 4.055 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccccc1OCC(F)(F)F 26136422 SOKDNWDBBKQCEF-UHFFFAOYSA-N 383.414 4.278 0 40 GIAB Nc1c(Cl)cc(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1Cl 26264638 LSRZPLUPAIOPCU-CQSZACIVSA-N 381.259 4.386 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccccc2CC)c(-c2cccc(Cl)c2)n1 57527546 FQCTZXCKLAOYQU-UHFFFAOYSA-N 395.890 4.327 0 40 GIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)c2ccncc2)c1 12534573 GGZWAWBZKOPADZ-KRWDZBQOSA-N 398.466 4.434 0 40 GIAB C[C@@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccc(Cl)cc1Cl 3250098 QGZYFVMTOXDFBU-MRVPVSSYSA-N 387.650 4.413 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc(-c3ccc(Br)cc3)no2)cc1 27747429 NJZCWRQSXSSIJR-UHFFFAOYSA-N 387.233 4.430 0 40 GIAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C/C=C/c2ccccc2)C1=O 21176249 YIAPFCSHJUWMAM-MEQKGCOVSA-N 375.255 4.474 0 40 GIAB CCn1c(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)nc2ccccc21 10652413 CAWHNCANNNXMMC-UHFFFAOYSA-N 387.399 4.413 0 40 GIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1ccc2c(c1)OCO2 10714978 HHJHZINQUONQLU-NSHDSACASA-N 386.404 4.329 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1ccc(Br)s1 3378991 BMRPKSWBKLETBS-UHFFFAOYSA-N 392.274 4.351 0 40 GIAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc3ccccc23)cc1 2374032 MCBUDWOIQHGWRR-UHFFFAOYSA-N 395.462 4.157 0 40 GIAB O[C@@H](COCCOc1ccc(Cl)cc1)CSc1nc2ccccc2s1 12774778 UOBFQKIDFLOXGR-AWEZNQCLSA-N 395.933 4.498 0 40 GIAB Cc1cc(NC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)ccc1N1CCCC1=O 11486633 GQVHCNSILAJRBG-UHFFFAOYSA-N 394.862 4.418 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1 12752408 MBQIABJOWRHAOK-UHFFFAOYSA-N 396.434 4.002 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCOc1ccccc1Cl 48302850 ZBKOSHNGOBINER-UHFFFAOYSA-N 383.879 4.228 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3F)o2)c1C 12936852 VBKZFEBDHBZPOB-UHFFFAOYSA-N 380.419 4.413 0 40 GIAB CC(C)N1CCC[C@H](CNC(=O)COc2ccc(Oc3ccccc3)cc2)C1 63694059 LBTQCUUWDXPFGP-LJQANCHMSA-N 382.504 4.094 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1 5178284 FKMSFWHJCBCNHG-UHFFFAOYSA-N 383.473 4.026 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(F)cc3)c3ccccc32)cc1 13895876 PEPVZLDYUVQPMI-DEOSSOPVSA-N 389.426 4.142 0 40 GIAB Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C 6234473 WJMNJVMCRNAPJY-NRFANRHFSA-N 399.446 4.116 0 40 GIAB COc1ccc(CN[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 13943146 ANMKPJUBWQMGHR-JOCHJYFZSA-N 376.431 4.279 0 40 GIAB CCn1c(SCC(=O)Nc2cccc3cccnc23)nnc1-c1cccs1 14095749 QCXOIFKPJYCDKF-UHFFFAOYSA-N 395.513 4.306 0 40 GIAB COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C)CC2)c1=S 14242259 VPRPSCQUTIKHQU-UHFFFAOYSA-N 380.945 4.070 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 6561018 FGVLLBMPVJFZAM-AWEZNQCLSA-N 389.499 4.278 0 40 GIAB Cc1ccc2onc(Cc3nn4c(Cc5ccc(Cl)cc5)nnc4s3)c2c1 4667830 AHSCGKDPSSFQBH-UHFFFAOYSA-N 395.875 4.470 0 40 GIAB CCN(CC)CCCNC(=O)C[C@H](C)CC(=O)Nc1ccc(C(C)C)cc1 4699615 LXLCAFFEZAMMSY-SFHVURJKSA-N 375.557 4.013 0 40 GIAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(Oc2ccccc2)cc1 6602461 ZTQTUXOTINPNSG-UHFFFAOYSA-N 375.424 4.223 0 40 GIAB Cc1ccc(C)c(N2N=C(C(=O)Nc3ccccc3N3CCCC3)CCC2=O)c1 6820802 JZDIUEPVEPRJOL-UHFFFAOYSA-N 390.487 4.025 0 40 GIAB Cc1oc2cc(OCC(=O)NC3CCCC3)ccc2c(=O)c1Oc1ccccc1 7025500 ZAJGSNKMOXGDGV-UHFFFAOYSA-N 393.439 4.331 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C1\CCn2c1nc1sc(C)c(C)c1c2=O 7699794 JCGDMUVVRLKDSN-MDWZMJQESA-N 398.484 4.045 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cnc3ccccc3c2=O)cc1 7786584 YMNBBIOEXADQDB-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)n[nH]2)c1C 7729858 QELIWNMGTCHNTR-AWEZNQCLSA-N 382.489 4.291 0 40 GIAB CN(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(N2CCCC2=O)cc1 8026299 OUPMMHXRHBPZOD-UHFFFAOYSA-N 391.298 4.321 0 40 GIAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1 408730587 IHOLXGSYJJFLQI-ZDLGFXPLSA-N 383.831 4.497 0 40 GIAB O=c1[nH]c(/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)nc2ccccc12 8436429 SGSAJDRXCCPZJE-OUKQBFOZSA-N 391.434 4.341 0 40 GIAB CSc1ccc(/C=C/C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 19893415 WEYQRRDSMCBLEQ-HLSRHWEPSA-N 378.541 4.279 0 40 GIAB O=c1c2ccccc2c(-c2ccc(F)c(F)c2)nn1CCOc1ccccc1 71793557 HTRLMVAFZYOFIH-UHFFFAOYSA-N 378.378 4.421 0 40 GIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1 9645869 POVVNWDUDUKMQL-UHFFFAOYSA-N 387.482 4.393 0 40 GIAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)NCC(F)(F)F)[C@@H]1C 72273983 KNDRNQFIUVVBLP-NFAWXSAZSA-N 386.414 4.314 0 40 GIAB O=C(NC[C@@H](O)c1ccccc1C(F)(F)F)N[C@@H]1CCSc2ccccc21 84579040 BQZUIINSPWGXNS-HZPDHXFCSA-N 396.434 4.275 0 40 GIAB COc1cccc(-c2n[nH]c(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)n2)c1 21098857 VCARYOCSBIJUJX-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB Cc1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1 409013255 TVULGMCUSGWUKG-DEDYPNTBSA-N 375.403 4.018 0 40 GIAB CC[C@H](C)n1c(SCCOC(=O)c2ccccc2)nc2ccccc2c1=O 32947009 GHLXZZPXRYJZFS-HNNXBMFYSA-N 382.485 4.317 0 40 GIAB CCOc1c(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cccc1OC 214242232 ZFIJMCSNZYOJQB-GZTJUZNOSA-N 387.432 4.470 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H](C)c3nccs3)c12 543510065 WRDRKXBLJUNAFI-GFCCVEGCSA-N 378.457 4.188 0 40 GIAB COc1ccc(Cc2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)OCCO2 66088570 XMZNKKPPKRHQTD-UHFFFAOYSA-N 393.414 4.449 0 40 GIAB CCOc1ccc(CCC(=O)N[C@@H](C)COc2ccccc2C)cc1OCC 219278996 ULDNQLUNVKBGEG-SFHVURJKSA-N 385.504 4.309 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(CCc1ccccc1)C(=O)O3 72396592 OZCUREGADMUMOC-UHFFFAOYSA-N 384.439 4.286 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2ccc(Oc3ccc(C)cc3)o2)CC1 72260102 SAFAKKDBLBIVRA-UHFFFAOYSA-N 392.455 4.351 0 40 GIAB O=C(CCCOc1ccccc1Br)N(Cc1ccco1)C1CC1 40120589 BBVWKASDRCVMNV-UHFFFAOYSA-N 378.266 4.392 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223224010 PCCCUVLSLQFPDF-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1)C1CC1 225724354 MLFJYHRZVBZOPB-QHCPKHFHSA-N 388.552 4.475 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 223807686 UPBJTNADOMDKTJ-LJQANCHMSA-N 378.516 4.014 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223491600 QJKBLTIMMUQWFU-WOJBJXKFSA-N 391.544 4.206 0 40 GIAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)c1 224527859 SYTNSRVPSKBZMT-LEWJYISDSA-N 392.528 4.223 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224632636 KJQAJUVIBVFMQV-IBGZPJMESA-N 398.572 4.172 0 40 GIAB COc1ccc(C(=O)Nc2ccc(N3Cc4ccccc4C3=O)cc2OC)cc1 226288253 FUUXRBSFLTUOCP-UHFFFAOYSA-N 388.423 4.117 0 40 GIAB Cc1ccc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)cc1C 224053475 OZJJXWNMFHMDEQ-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB CC(C)Oc1ccc(CNC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1 225447333 OAAVFFXENJQZDA-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1Cl 224329664 NQRLEHXAYFQDPQ-UHFFFAOYSA-N 392.242 4.324 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222977439 JNWRZZBDVCPBPG-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccc(S(C)(=O)=O)cc1 225722250 OWXPPLRBPSBGJN-SFHVURJKSA-N 376.547 4.145 0 40 GIAB Cc1ccc(NC(=O)c2ccn(-c3ccc4ccc(-c5ccncc5)cn34)n2)cn1 96038090 BNKWLJVRCRMTOT-UHFFFAOYSA-N 394.438 4.143 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C)c(C)c3)n2)cc1 98212228 VYMDYPFKSRUARC-IBGZPJMESA-N 377.444 4.339 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)on1 257253323 JYLBVZRJJHFUOO-SFHVURJKSA-N 383.423 4.493 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccc(C(F)(F)F)nc1 253472875 QGCQDUSEPVIKFI-UHFFFAOYSA-N 390.390 4.322 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3ncccc3F)CC1)[C@H]1CCCO[C@H]21 257222209 DSJRZWUZJBZXDL-LAUBAEHRSA-N 398.478 4.124 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260814485 JKMRKYSZZNCFFN-XMSQKQJNSA-N 376.541 4.474 0 40 GIAB CO[C@@H](C(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1)[C@@H]1CCOC1 622768977 QVUOYSUGPROHKS-YLJYHZDGSA-N 396.512 4.189 0 40 GIAB O=C(N[C@H]1CCc2nc(-c3ccccc3)ncc2C1)c1cc2ccccc2cc1O 614412702 NDPLSSQMCATABG-FQEVSTJZSA-N 395.462 4.290 0 40 GIAB COc1ccc(CNC(=O)NCCc2ccc(-c3ccoc3)s2)cc1OC 390828114 AAJJZYVCVBJKQY-UHFFFAOYSA-N 386.473 4.067 0 40 GIAB CC1=C(c2ccco2)CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CC1 512776256 KYKYSAWQHWSQIH-UHFFFAOYSA-N 387.426 4.312 0 40 GIAB COc1cccc(CC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c1 1615160702 SOIKTXCMESUBLQ-GCJKJVERSA-N 396.506 4.283 0 40 GIAB CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 5002912 RUCSLFLTORKMGM-NRFANRHFSA-N 394.471 4.237 0 40 GIAB Cc1cccc(-n2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)c1C 5169271 ZKAJVEJTOIFPKQ-UHFFFAOYSA-N 380.451 4.401 0 40 GIAB COc1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc(OC)c1OC 5196069 DFBQYBZHXQRTPX-UHFFFAOYSA-N 391.423 4.196 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N1CCC[C@H](c2noc(-c3ccccn3)n2)C1 12327596 WCLHDSYQYZGZMC-INIZCTEOSA-N 396.878 4.124 0 40 GIAB CCCCc1nnc(NC(=O)c2ccccc2OCc2c(C)noc2C)s1 12986863 GIEJRJQKJXCGTN-UHFFFAOYSA-N 386.477 4.317 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)NCCSCc1c(F)cccc1Cl 14399965 WRLRZXXFEBNQQB-GFCCVEGCSA-N 385.863 4.435 0 40 GIAB COc1cc(/C=C/C(=O)Nc2nc3c(s2)CCCCC3)cc(OC)c1OC 14554184 JSDKVUVWTQWZCV-MDZDMXLPSA-N 388.489 4.090 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(N)=O)c3)c3ccccc3n2)cc1 15541132 QQAVEZWSHCRBMF-UHFFFAOYSA-N 397.434 4.262 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1 15567452 WHODCYRZARMELH-UHFFFAOYSA-N 381.375 4.346 0 40 GIAB Cc1ccccc1OC[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 19237368 BLHSGKGDXYXNIO-OAQYLSRUSA-N 389.499 4.171 0 40 GIAB CC[C@@H](C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1 19500531 YMPOUNHUJWCPNP-QGZVFWFLSA-N 396.516 4.401 0 40 GIAB Cc1ccc(CN2C(=O)CCc3c(C)nc(C4CCN(C(C)C)CC4)nc32)cc1 19703778 VPZMMAPZAHXHLC-UHFFFAOYSA-N 392.547 4.161 0 40 GIAB COc1cccc(CN2CC[C@@H](c3cc(COc4ccc(F)cc4)n[nH]3)C2)c1 19738951 BDTPNOPDWMHOIB-QGZVFWFLSA-N 381.451 4.126 0 40 GIAB CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)CC3CCCCC3)C2)nc2ccccc12 19761626 MJLFLZBKHAHINT-GOSISDBHSA-N 393.531 4.223 0 40 GIAB Cc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)CO2 19796458 QLQYAMSDGJWAEH-UHFFFAOYSA-N 399.859 4.355 0 40 GIAB Cc1ccc(C(=O)c2ccc(NC(=O)c3ccc(-n4cccn4)nc3)cc2)cc1 19910406 MIRPQLVXTFUBGT-UHFFFAOYSA-N 382.423 4.059 0 40 GIAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC)cc3OC)C(=O)O2)cc1 4644532 UNAGERVPZZXUDX-UYRXBGFRSA-N 381.428 4.227 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cc(OC)c3nc(N)sc3c2)cc1Cl 226311431 RLSYMJKDEDRIDX-UHFFFAOYSA-N 398.271 4.455 0 40 GIAB O=C1CCC(C(=O)NC2CCN(C[C@H](c3ccccc3)C3CCCC3)CC2)CC1 12188826 BOADUAHELXUMHO-XMMPIXPASA-N 396.575 4.300 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)CC3CCCC3)C1)N2 19127649 BWOKLFCSQIRTQF-YESZJQIVSA-N 380.483 4.001 0 40 GIAB O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)Nc1ccc(F)cc1 5108162 SCXFTURPICDEMH-UHFFFAOYSA-N 390.370 4.429 0 40 GIAB Cc1cc(OC[C@H]2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)ccn1 1776001032 VRDPHLCGLGYAPK-KRWDZBQOSA-N 392.421 4.269 0 40 GIAB Cc1ccnn1CCNCc1cc(-c2cccc(F)c2)cnc1-c1ccncc1 12337345 TUQUKGCJSCYGMJ-UHFFFAOYSA-N 387.462 4.244 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 1381648 YCZQBKZKUXCVPO-UHFFFAOYSA-N 392.550 4.260 0 40 GIAB CSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 4059335 VDVOSYUIOCNRID-UHFFFAOYSA-N 380.517 4.217 0 40 GIAB COc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1 9827872 JHVSELKPAKUIBC-UHFFFAOYSA-N 390.395 4.071 0 40 GIAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccc(C(F)(F)F)cc1 13714173 QHSIBZGWVILWPP-UHFFFAOYSA-N 376.378 4.123 0 40 GIAB C[C@]1(C(=O)N2CCc3sc(COCc4ccncc4)cc3C2)CC=CCC1 2055772269 PTCHZEXCARSXHC-QFIPXVFZSA-N 382.529 4.491 0 40 GIAB CN1C(=O)c2cc(NC(=O)NCCc3ccccc3)ccc2Oc2ccccc21 36705397 BVQUNMZCTJSRQQ-UHFFFAOYSA-N 387.439 4.433 0 40 GIAB O=C(NCCn1ccnc1-c1cccnc1)C1(c2ccc(Cl)cc2)CCCC1 217867549 YQEVPTRIXBGMKU-UHFFFAOYSA-N 394.906 4.227 0 40 GIAB COc1ccccc1NC(=O)N1CCC(CNC(=O)Nc2ccccc2C)CC1 44005110 GWQXRWQYXKQRLI-UHFFFAOYSA-N 396.491 4.069 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C\c3ccc(OC)cc3OC)C2=O)cc1 2412002 WEOWJZSMUNHXLY-WQRHYEAKSA-N 385.441 4.343 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102619296 WQBGYEHHLWDJIU-IXOXFDKPSA-N 377.838 4.195 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC[C@@H]4C)o3)cc2c1C 1223290 PNIIXPMSIFFCSI-LBPRGKRZSA-N 384.505 4.328 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)no3)C2)cc1 1364358 IKWFKSPKMBMLPK-OAHLLOKOSA-N 383.473 4.217 0 40 GIAB O=C(NCc1ccc(Br)cc1F)c1cc(-c2cccs2)on1 72427597 SJQOMWKJTZDJJS-UHFFFAOYSA-N 381.226 4.235 0 40 GIAB COc1ccc([C@@H](NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c2ccccc2)cc1 4523735 KCRUOQLEMKBFBG-FKBYEOEOSA-N 393.483 4.348 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc(F)c(F)c2)c1 4585431 WCNGDGSDYCXTCH-UHFFFAOYSA-N 391.377 4.225 0 40 GIAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2Cl)cs1 6681696 YEWHJHTUDWZDDO-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(F)cc1F 17191803 INXTVOPGTPQKQZ-UHFFFAOYSA-N 396.422 4.405 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2F)NC(=S)N1 676628 QWYXLORWTUBGSV-KRWDZBQOSA-N 389.883 4.219 0 40 GIAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(I)cc1 712575 VQOZFVVTMCPIJO-UHFFFAOYSA-N 399.187 4.245 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 3107343 WTQHXMUWOAKQHI-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2cccc(F)c2)c1 23191003 JZYAGHMVGQMDMS-UHFFFAOYSA-N 385.420 4.271 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 952119 MHODFKVZWQTCML-RUDMXATFSA-N 380.227 4.197 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cn2)ccc1O 54702753 BHLSUYYIBQBDBX-LJQANCHMSA-N 381.819 4.220 0 40 GIAB COc1cc2ccccc2cc1C(=O)N[C@H](c1cccc(F)c1)c1nccn1C 12547767 FGFTXLLDUHZILV-OAQYLSRUSA-N 389.430 4.240 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc3c(nc4sccn43)s2)cc1Cl 22306291 MBVUBWQDROEAGY-UHFFFAOYSA-N 390.877 4.475 0 40 GIAB O=C1OCCN1c1ccc(NC(=O)N2CCCCC[C@H]2c2ccncc2)cc1 56766942 CWARIWFUDYBRDG-IBGZPJMESA-N 380.448 4.187 0 40 GIAB COc1ccc(-c2nnc(SCc3nccn3C)n2-c2ccc(C)cc2)cc1 58018222 ZQGHNQTYJUUXHA-UHFFFAOYSA-N 391.500 4.277 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)CSc1nncc2ccccc12 44157315 GJRLVFZNDOKYQV-UHFFFAOYSA-N 378.501 4.269 0 40 GIAB CCOc1ccc(C(=O)NCc2ccc(Br)cc2)cc1OCC 72331516 HPYMRTPENMUMDV-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)C[C@H]2C)cc1 57413245 ZTGUYPLHDXFMBN-MRXNPFEDSA-N 394.906 4.389 0 40 GIAB COc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)cc1Br 58182721 FBFPGIJXPQNAFP-UHFFFAOYSA-N 389.274 4.347 0 40 GIAB Cc1cc(C)n(C2=Nc3sc4c(c3[C@H](NCc3ccccc3)N2)CCCC4)n1 28286495 RGNDDPPYFKDRQN-HXUWFJFHSA-N 391.544 4.368 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)N(C)CCCc2cc(-c3ccccc3)no2)cc1 58209192 BNSPGJLGEOJDBZ-KRWDZBQOSA-N 394.471 4.209 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](C)c2cccc(Br)c2)cc1C 20029931 VAXSBISLZHDVQC-CYBMUJFWSA-N 398.322 4.196 0 40 GIAB Cc1nc(COc2ccc(C(=O)N[C@H]3CCC(C)(C)c4ccccc43)cc2)no1 58424914 LSCYXGSQUQOFON-FQEVSTJZSA-N 391.471 4.500 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n1 48289674 YHLUYOFDMXPZCR-KRWDZBQOSA-N 398.507 4.075 0 40 GIAB O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1F 3360502 ZAGGVHRRAZERQG-UHFFFAOYSA-N 375.396 4.345 0 40 GIAB CCOc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(OC)cc2)o1 12822083 QVZLWPWFFXXOBX-CYBMUJFWSA-N 399.472 4.263 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cnn(Cc2cccc(F)c2)c1 28238804 QPWIPQWLXRVDES-UHFFFAOYSA-N 389.434 4.125 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CC=C(c2ccccc2)CC1 12921981 NFWQSBMQETUBCH-MDZDMXLPSA-N 379.456 4.042 0 40 GIAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1O 409062254 QTMQMBJMHSPNSY-DHDCSXOGSA-N 391.832 4.304 0 40 GIAB C[C@H]1CCCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 63273658 KTWGXFBPVTTYCY-XHDPSFHLSA-N 386.439 4.157 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 17986725 PIOFVHMFVWYPOQ-ZMYBRWDISA-N 376.456 4.173 0 40 GIAB Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1Cc1ccccc1 6370864 TVMPNVMMLOUIMY-UHFFFAOYSA-N 387.439 4.069 0 40 GIAB COc1ccc(C2=NN(C(=O)CNc3cccc(F)c3)[C@@H](c3ccco3)C2)cc1 6397489 OISBIOGXBLGNJC-HXUWFJFHSA-N 393.418 4.217 0 40 GIAB CC1(C)Cc2c(sc3nnn(Cc4ccc(Cl)cc4Cl)c(=O)c23)CO1 5562186 NXMWOJGCCIAVOF-UHFFFAOYSA-N 396.299 4.059 0 40 GIAB CC(C)Cn1c(S[C@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1Cl 5535999 NCVWSASPGNUTRD-ZDUSSCGKSA-N 386.304 4.316 0 40 GIAB NC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCC2 6627305 BXPUMRYZKMDWDX-UHFFFAOYSA-N 383.300 4.214 0 40 GIAB COC(=O)c1c(COC(=O)c2ccc3ncsc3c2)nc2ccccc2c1C 6991280 WINLWSDHCGXKJX-UHFFFAOYSA-N 392.436 4.297 0 40 GIAB Cc1ccc(-c2csc3nc(CSc4nncs4)[nH]c(=O)c23)s1 7286866 UWGRVVJTMXYDQE-UHFFFAOYSA-N 378.529 4.165 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)c(OC)c1 15829360 CDLFOHIDVLURIR-GOSISDBHSA-N 375.852 4.100 0 40 GIAB COc1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)n2C)c1 7813605 HLOIJRQLSFZERV-UHFFFAOYSA-N 385.464 4.385 0 40 GIAB NC(=O)N[C@@H](CC(=O)Nc1ccccc1)c1cccc(Oc2ccccc2)c1 8205833 FFXWXVQVTOTCAK-FQEVSTJZSA-N 375.428 4.217 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1cn(CC)c2ccc(OC)cc2c1=O 22235979 RIWMVAGIWGOLHO-UHFFFAOYSA-N 378.472 4.407 0 40 GIAB Clc1cc(Cl)c2nc(CN3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)cn2c1 95980433 UEHBZNZIGJTCNJ-LBPRGKRZSA-N 391.306 4.016 0 40 GIAB CC(=O)Nc1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 25456308 VFKWCFLBOGMMJG-UHFFFAOYSA-N 377.322 4.293 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1 409177542 BTQSHOSZTGMELK-UHFFFAOYSA-N 390.439 4.485 0 40 GIAB Cc1cc([C@@H]2CCCN(C(=O)NCc3ccncc3OCCC(C)(C)C)C2)n[nH]1 513615480 REIOHPDXARGAJB-GOSISDBHSA-N 399.539 4.017 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(C)=O 2147859 RBUVPDKGQPTHGM-GGAORHGYSA-N 390.483 4.327 0 40 GIAB biogenic CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(OC)cc1 408705803 NTLSBYNITZSUSV-FOIQADDNSA-N 384.476 4.020 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3oc(-c4cc(Cl)cc(Cl)c4)nc3c2)C1 70461376 DKNPUOKEEDKGBY-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c(OC)c1 39766766 PVXYVPIZYGVANV-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225161467 LMMMNVRSPBMBPY-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223035183 UZFRKZBUVNGMIP-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224242303 SBOSJARCJXXZAA-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224671694 OTEOAEZUOLPBNM-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40134001 KTDXRGOGVYGFJJ-NQIIRXRSSA-N 385.529 4.359 0 40 GIAB COc1cc(NC(=O)[C@@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)ncn1 1537807055 WXYWSUXCEYADDA-SFHVURJKSA-N 387.798 4.037 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(Cl)cc3)CC2)cc1 224530365 KXWKPPAGHWYSED-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1 222887695 QONKHMWMZSNWBK-UHFFFAOYSA-N 392.528 4.364 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223976088 CXVNUJPHFKWQHW-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@H]1O 90424924 RQOFITYRYPQNLL-JWYREVPASA-N 382.541 4.111 0 40 GIAB Cc1cccc(OC2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)CC2)n1 96119480 YBZGRAGJMSUBLM-UHFFFAOYSA-N 386.879 4.076 0 40 GIAB CC(C)n1cnc2c1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)CC2 96147224 OPLHRTQKVKTDLI-JOCHJYFZSA-N 392.478 4.341 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257304342 SLEFKFCWKRUQAV-SFHVURJKSA-N 382.851 4.076 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CC(CC2CC2)C1 622251691 HIEGJJPAFDIECR-UHFFFAOYSA-N 382.464 4.007 0 40 GIAB C[C@H](NC(=O)C(=O)c1ccc(Cl)s1)c1ccc(Br)cc1F 672355352 LHCOMNBKLHWMGV-ZETCQYMHSA-N 390.661 4.363 0 40 GIAB O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCC(c2ccon2)CC1 665950811 WFSORJHPMIKDMR-UHFFFAOYSA-N 389.362 4.074 0 40 GIAB Cn1ccnc1[C@H]1CCN(C(=O)NCCc2ccc(C3CCCCC3)cc2)C1 661526042 XHJXMHKMISDHMM-NRFANRHFSA-N 380.536 4.209 0 40 GIAB COc1ccc(NCc2cc(C)ccc2OC(F)F)cc1N1CCOC1=O 685939646 RIHSIZXWYXLKAY-UHFFFAOYSA-N 378.375 4.174 0 40 GIAB Cc1nc2sc3c(NCc4ccncc4)ncnc3c2c2c1COC(C)(C)C2 5267663 RLELNZYETYCAOE-UHFFFAOYSA-N 391.500 4.406 0 40 GIAB Cc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)cn2c1 5982334 ABZAWQFFLGTMAH-UHFFFAOYSA-N 375.501 4.452 0 40 GIAB CCCNC(=O)C1(Cc2ccccc2-c2cc(F)ccc2OC)CCOCC1 12231531 AREKNGHFTOTJEL-UHFFFAOYSA-N 385.479 4.367 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4ccc(Cl)nc4Cl)nn23)cc1 13734313 NLXYJTJDHOCKPO-UHFFFAOYSA-N 392.271 4.154 0 40 GIAB C[C@H]1Cc2cc(CN3CCc4onc(Nc5cccc(F)c5)c4C3)ccc2O1 19498206 PKFVHPHVAXQVQQ-AWEZNQCLSA-N 379.435 4.439 0 40 GIAB CC[C@H]1c2ccc(C)n2CCN1C(=O)CCCc1nc(-c2ccccc2)no1 19500983 YHAWLKLDBRZIQT-SFHVURJKSA-N 378.476 4.163 0 40 GIAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(Cc4ccccn4)C3)c(=O)c2c1C 19561163 DWVUJEFPGJTZQF-SFHVURJKSA-N 396.560 4.430 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2cc(C(F)F)c3c(C)noc3n2)CC1 19564842 VNSLEFYPPXUELS-UHFFFAOYSA-N 392.431 4.254 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(Cc1ccccc1)Cc1ccccc1O2 19016362 QBGQTDUMMPUUKP-UHFFFAOYSA-N 378.516 4.241 0 40 GIAB Cc1nc2sccn2c1CN1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21 19555076 VUSQCNWAZPJFTC-SFHLNBCPSA-N 380.561 4.204 0 40 GIAB CCOc1ccccc1C(=O)N1CCCC[C@H]2NCC[C@H](c3ccccc3)[C@H]21 19520113 ZZLGPANMSZDIMV-KJXAQDMKSA-N 378.516 4.226 0 40 GIAB C[S@](=O)Cc1cccc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)c1 29842990 UMXURMBEBDBJPP-NEKDWFFYSA-N 389.520 4.353 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@](O)(COc2ccc(F)cc2)CC1)c1ccccc1 2037912652 TUKZFXVVNFAQLS-FYYLOGMGSA-N 385.479 4.142 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1 2056224207 GOVMKYXDWJHDIK-WGTNNWJLSA-N 399.623 4.499 0 40 GIAB O=C(O)[C@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1 2073020 JKORGSCWKYPVOR-ZBFHGGJFSA-N 382.268 4.334 0 40 GIAB Cc1ccc(N2C[C@@H](NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 5123464 NQZFSJHRTXNDGC-NRFANRHFSA-N 399.494 4.189 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c(C)c1 8840842 SUYLAMQYTPJQCN-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)O)c3nc(-c4ccccc4)[nH]c3n2)c1 11694698 HAOPVZHAMZCASD-UHFFFAOYSA-N 375.384 4.007 0 40 GIAB Cc1ccc(C(=O)NC(Nc2ccc(C)cn2)(C(F)(F)F)C(F)(F)F)cc1 20025648 BZKDTWGCWINLNG-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB O=C(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1cccc(F)c1 22766074 LKSQKPDNXJAKQB-NRFANRHFSA-N 380.488 4.417 0 40 GIAB Cc1nn(CCNC(=O)c2nc3ccccc3s2)c(C)c1-c1cccs1 575612627 IMJWHNDTTIZNGQ-UHFFFAOYSA-N 382.514 4.268 0 40 GIAB COc1cc(C)c(Br)cc1S(=O)(=O)NC(C)(C)CC(C)(C)C 11566473 SHFRFTYMIXCKOQ-UHFFFAOYSA-N 392.359 4.259 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)O)c1 20158122 MPBQANWVDQBHJH-UHFFFAOYSA-N 384.457 4.411 0 40 GIAB O=C(O[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-c2cnco2)cc1 40151884 HICIRGCXIWVCSK-OAQYLSRUSA-N 390.439 4.252 0 40 GIAB C[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)Oc1ccc(Cl)cc1 41155652 FFNZAYJHZWZDEM-NSHDSACASA-N 392.238 4.297 0 40 GIAB O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NCc1cccnc1 11865856 HQEKQCMBXDRSMU-UHFFFAOYSA-N 378.284 4.371 0 40 GIAB C[C@H]1CCc2c(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)csc2C1 2642895 NDOKPRHIYQUVNQ-IFXJQAMLSA-N 383.513 4.224 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3cc(-c4ccccc4)nc(C)n23)cc1 12017064 ZFBKNWIYDPITBE-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCCCCC1 918400 FZXJKKFQWCCUIB-SWLSCSKDSA-N 382.386 4.153 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1 925122 LYQYCWUAAGIELK-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)o2)c1 929475 CQXXEWKBMRUIDB-HNNXBMFYSA-N 379.485 4.423 0 40 GIAB O=C(NC1(C(Cl)(Cl)Cl)OCCO1)Sc1ccc(Cl)cc1 1050506 CUHMTHYLSMQGSQ-UHFFFAOYSA-N 377.076 4.213 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 1363877 KRXRKLMLEPOKDL-MRXNPFEDSA-N 397.862 4.418 0 40 GIAB Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1[C@@H]3c1ccc(F)cc1 102632142 VHRRSQKICPZTLT-HNNXBMFYSA-N 393.422 4.128 0 40 GIAB O=C(N[C@H]1CC(c2ccccc2)(c2ccccc2)OC1=O)OCc1ccccc1 2024341 ZEVQPWWNUFPVMD-NRFANRHFSA-N 387.435 4.172 0 40 GIAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 2105107 JEKYBNHMSILYQO-ZFJSRUIDSA-N 395.499 4.218 0 40 GIAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2408237 YJXWJCJQGVJCGK-WNSKOXEYSA-N 397.519 4.102 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 32945344 BXUGXHVRDOXPPR-ZRGWGRIASA-N 382.504 4.144 0 40 GIAB COc1ccccc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl 3348193 QAYBQKQNALSGMG-UHFFFAOYSA-N 376.787 4.493 0 40 GIAB CCN(CC)CCn1c(C)c(C)c2c1ncn1nc(-c3ccc(C)cc3)nc21 21801866 PMCDASYQAUIUMP-UHFFFAOYSA-N 376.508 4.013 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)c1 7495616 QMAGLOXFTLBCKW-GOSISDBHSA-N 386.923 4.381 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccc(Br)cc2)CC1=O 7928329 NWTYCUNAKSTKRJ-CQSZACIVSA-N 387.277 4.058 0 40 GIAB COc1ccc(NC(=O)COc2ccc(CNC3CCCCC3)cc2OC)cc1 2740969 URULSOGMYXFSAT-UHFFFAOYSA-N 398.503 4.144 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)Oc1ccccc1 8090317 BLAQKDFFIGELNU-INIZCTEOSA-N 396.516 4.477 0 40 GIAB COc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 24613823 LATIIIBVSLJSJH-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB Cc1ccc2nc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2c1 17577419 KYYUSFCVQPCDMP-IBGZPJMESA-N 381.482 4.172 0 40 GIAB O=C(c1ccc(CSc2nccn2Cc2ccccc2)cc1)N1CCCC1 12535037 FCGHOGHTIJCDRL-UHFFFAOYSA-N 377.513 4.460 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1 43493876 SMOGRGLSJVNTKW-KRWDZBQOSA-N 378.432 4.093 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)O[C@@H](Cc2ccccc2)C(C)(C)C)cs1 69700945 IPXSVRYKBLECRS-KRWDZBQOSA-N 388.533 4.481 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 1416419 KVEZTBAZMPPLMS-BOPFTXTBSA-N 384.413 4.230 0 40 GIAB C[C@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@H]1C[C@H]2CC[C@H]1C2 107324377 GRWVUSUUZHVVQP-ZJQBRPOHSA-N 394.302 4.256 0 40 GIAB O=C1C(Cl)=C(Nc2cc(Cl)ccc2O)C(=O)N1Cc1ccc(Cl)cc1 1786194 HYMIQRWIHTZTTH-UHFFFAOYSA-N 397.645 4.130 0 40 GIAB COC(=O)COc1c(-c2ccc(Cl)cc2Cl)oc2ccccc2c1=O 1978855 JSQZUAHIFXLERZ-UHFFFAOYSA-N 379.195 4.319 0 40 GIAB C[C@H](C(=O)N1CCCc2ccccc21)N1CCO[C@H](c2ccc(Cl)cc2)C1 58010644 WZVOXNKCSNVASP-IERDGZPVSA-N 384.907 4.081 0 40 GIAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc3ncccc23)c1 8747172 DEUNACICZMVTBQ-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CCOc1ccc([C@@]2(O)CN(c3cccc(Cl)c3)C3=[N+]2CCCCC3)cc1 27525105 KTYSGZSJCIDUEG-QFIPXVFZSA-N 385.915 4.389 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2F)c(OC)c1 44917107 IVCZVWDZHWLFJD-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB O=C(Oc1c(Cl)cc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1 58378677 SEMROTNVZLTFBP-JTQLQIEISA-N 386.666 4.259 0 40 GIAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCCCC1 2258568 PSBOVZKAYADPMS-UHFFFAOYSA-N 395.890 4.120 0 40 GIAB C/C=C/c1cc(C(=O)NCc2coc(-c3cccs3)n2)cc(OC)c1OC 12795549 XKUKYCAPZPAOII-GQCTYLIASA-N 384.457 4.383 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)c2ccccc2C)cc1 12892195 KXVSXLAAVUEXJT-INIZCTEOSA-N 380.517 4.492 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 12975192 JJZQLDHVLOBEED-UHFFFAOYSA-N 394.515 4.240 0 40 GIAB CCNC(=O)c1ccc(NC(=O)c2csc(-c3ccccc3F)n2)c(C)c1 63695292 YPFHRDCGZFNJEA-UHFFFAOYSA-N 383.448 4.260 0 40 GIAB O=c1oc2c3c(ccc2cc1-c1cccs1)OCN(Cc1ccccn1)C3 13691897 NMJXFNIKRYSERL-UHFFFAOYSA-N 376.437 4.269 0 40 GIAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)ccc1O 4295182 NAGZFNUFYITIPH-TZYHBYERSA-N 385.479 4.408 0 40 GIAB Cc1cccc(CN2C[C@@H]3[C@@H](C2)c2cc(-c4ccco4)ccc2S3(=O)=O)c1 306136217 PNATYWRVLOVYEE-SIKLNZKXSA-N 379.481 4.010 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)no1 5246804 OXLIBRBEDDDLDT-SFHVURJKSA-N 394.333 4.117 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@H]2c1ccccc1 5215903 CHKVPKKPJHOTAT-IBGZPJMESA-N 393.406 4.178 0 40 GIAB CCc1nnsc1C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 22879177 SPWJOFXLDHLZEZ-PDYKDVAVSA-N 375.497 4.128 0 40 GIAB O=C(NC1CC1)c1ccc(CN(Cn2cc(-c3ccccc3)cn2)C2CC2)cc1 65562138 MOWKYPHEDVFVJQ-UHFFFAOYSA-N 386.499 4.064 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCc2ccccc21 5358252 XOLCODPUZRRRNC-UHFFFAOYSA-N 382.514 4.023 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCC(=O)NCc1cccc(Br)c1 4575939 POKOONLMFVTULE-HNNXBMFYSA-N 397.357 4.178 0 40 GIAB Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2cnccn12 4597394 MZJCFGXWKMRTSL-UHFFFAOYSA-N 385.471 4.285 0 40 GIAB O=C(Nc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1cnccn1 67336007 OBONZWVVCXWRAE-UHFFFAOYSA-N 393.255 4.350 0 40 GIAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN(C)C)cc3)CCOCC2)cc1 110306817 GABDEOJLCBDXNA-UHFFFAOYSA-N 396.531 4.012 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1ncc(-c2ccccc2)o1 7315823 CPDJDGFOTWIGBU-FQEVSTJZSA-N 388.423 4.349 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)s1 7391836 IVEOAIFXBUWDIM-UHFFFAOYSA-N 385.441 4.280 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(OC)c1OC 16059433 LTLUHOBWEBMTHX-UHFFFAOYSA-N 389.451 4.465 0 40 GIAB COc1ccccc1[C@@H](CNc1nc(C(F)(F)F)nc2ccccc12)N(C)C 7989385 MAEZHFBYVHNPBQ-MRXNPFEDSA-N 390.409 4.372 0 40 GIAB Cc1cc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc2ccccc12 8026368 SGRQVFCNOBUPHG-OAHLLOKOSA-N 391.496 4.399 0 40 GIAB COc1cc(SC)ccc1C(=O)N(C)CC(=O)Nc1cccc2ccccc12 8229717 MOCSQTSUSHAHPS-UHFFFAOYSA-N 394.496 4.281 0 40 GIAB COCCN(CC(C)C)C(=O)[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 72302767 VIQSVDMPIUQNHI-MJGOQNOKSA-N 392.540 4.020 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2nc3c(s2)C[C@@H](c2ccccc2)CC3)cs1 71836555 XLMSKSPNTBPWEU-ZDUSSCGKSA-N 398.513 4.083 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@@H]2n2ccnc2)c(C(C)C)cc1Cl 32915546 LUWWWJCCUNUKFF-MSOLQXFVSA-N 375.900 4.257 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1C 408673354 RJMNKSFLWUARRN-FQELHTAISA-N 388.467 4.257 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Cl 408629048 JRHKCAPMZLCXOW-UHFFFAOYSA-N 378.303 4.306 0 40 GIAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(C(=O)O)cc1 35647165 XIBBUVCKYAVHMW-VGOFMYFVSA-N 376.796 4.069 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)C3CCCC3)c2C)cc1 38752544 MDCWKAPWSKXSNC-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 223344314 FVXUJIWPMNSVGQ-HSZRJFAPSA-N 390.483 4.466 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 223880475 GYMYSPMNSYAWTJ-SFHVURJKSA-N 398.522 4.264 0 40 GIAB O=C(Nc1c(F)cccc1F)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225735374 LPWUBBBRDUPTPR-LLVKDONJSA-N 387.308 4.064 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1NC(C)=O 223318727 BPHNPQXLBTURBB-AWEZNQCLSA-N 392.546 4.023 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3nc(C(C)C)cs3)C2)c1 48362795 OFBGBSZKTGPFQD-MRXNPFEDSA-N 385.533 4.374 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222711058 JNVQQJJNBXVOJN-CJNGLKHVSA-N 375.852 4.146 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCCSCc2ccco2)c1 225595100 MXYRTRVQHWCZQT-UHFFFAOYSA-N 389.546 4.016 0 40 GIAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 223835395 KOFUQACLBPFAAO-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccccc1Cl 222907255 HXGDLTYAPULSMQ-OAHLLOKOSA-N 390.886 4.313 0 40 GIAB CC(C)CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 257173793 XBVCHMXYCADYIR-UXHICEINSA-N 384.545 4.457 0 40 GIAB O=C(O)CN(Cc1ccccc1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257273522 NGYNPBLOSKJODL-UHFFFAOYSA-N 393.414 4.132 0 40 GIAB CC(C)(C)n1nc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1C1CC1 42765400 IPXIPLNSQYIWCV-NRFANRHFSA-N 380.536 4.082 0 40 GIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccnc(C(F)(F)F)c1)CC2 585083368 XZJYLCDIECQMRQ-UHFFFAOYSA-N 394.393 4.096 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257261830 LIYJKHAMFZCNPI-KRWDZBQOSA-N 396.466 4.202 0 40 GIAB CCC[C@H]1CCN(C(=O)Cc2c(C)nc3ccccn23)C[C@H]1Nc1ccccc1 257209935 BSMDFQFNKISRNT-PZJWPPBQSA-N 390.531 4.315 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@]2(C)Cc2ccc(OC(F)(F)F)cc2)c(C)n1 618237589 FBUMSDXPMPDPSG-LJQANCHMSA-N 393.409 4.229 0 40 GIAB COc1ccc([C@@H](NC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)C(C)C)cc1 604404889 IKAJZSOJQKSGBW-NNWRFLSQSA-N 387.568 4.298 0 40 GIAB biogenic CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1 5102857 YJWPNBAIXUNLEK-URQYRDFSSA-N 392.499 4.478 0 40 GIAB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccco1 8023061 BHXRCMSBJJBYLB-RJRNSMGGSA-N 395.455 4.073 0 40 GIAB COC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1 5614280 MHIQIQHJMYXRAJ-UHFFFAOYSA-N 382.441 4.276 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@@H]1CC(c3cccc(OC)c3)=NN12 5500170 WUYTUXQHKHIYLL-QFIPXVFZSA-N 391.515 4.359 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@H]2CCN(C)C[C@H]2C)cc1 12144914 GXMKKOPDYDOBIS-UZLBHIALSA-N 383.536 4.383 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1c(C)cccc1C 15992687 ISQXXAABKZAQKE-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H](C)n2c(C)nc3ccccc32)c(OC)c1 19286641 PMJUEGVCEFEMJS-FOIQADDNSA-N 393.487 4.287 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@H](c2cc3ncccc3[nH]2)C1 19345297 ARWVJYQNHMNLTM-HNNXBMFYSA-N 390.418 4.377 0 40 GIAB O=C(c1cc2cc(F)ccc2[nH]1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 19346087 QEUWBPIIPOAKFP-GFCCVEGCSA-N 396.447 4.438 0 40 GIAB Cc1ccc2[nH]c(-c3cccc(NC(=O)c4cc(-c5cnn(C)c5)no4)c3)nc2c1 19664674 UMJOSBNKRVSERW-UHFFFAOYSA-N 398.426 4.179 0 40 GIAB Cn1cc(-c2ccc([C@H]3CCCN3C(=O)c3cccc4cccnc34)nc2)cn1 19691749 KUNVTMDPHUTGHW-OAQYLSRUSA-N 383.455 4.008 0 40 GIAB Cc1nc([C@@H]2CCCCN2C2CCCC2)ncc1C(=O)NCc1ccc(F)cc1 19764682 ZSDNLFULSWTEFC-NRFANRHFSA-N 396.510 4.324 0 40 GIAB O=C(CCC(=O)c1cccs1)OCCOc1ccc(Br)cc1 6078622 JWQGVPKOZTVHHB-UHFFFAOYSA-N 383.263 4.096 0 40 GIAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2C)cc1 714616 RUSNTMUHBFAFMG-LJQANCHMSA-N 376.378 4.167 0 40 GIAB O=C(O)C[C@@H](NC(=O)c1cccs1)c1ccc(OCc2ccccc2)cc1 4593528 LPWPCLVUJOVSSU-GOSISDBHSA-N 381.453 4.273 0 40 GIAB CCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)sc2cc(Cl)ccc21 12180823 BTBPSRZMNKLJTG-CZIZESTLSA-N 376.865 4.134 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NCCOc1ccc2c(c1)OCO2 22480623 RLDDXGZUOQUVCK-UHFFFAOYSA-N 389.451 4.133 0 40 GIAB O=C1COc2cc(Cl)ccc2N1Cc1nc(-c2ccc(F)c(Cl)c2)no1 49002858 RAMRKEYMXNXSSX-UHFFFAOYSA-N 394.189 4.108 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Nc1cccc(NS(C)(=O)=O)c1 30026841 BXKMUAYTGIPZBF-GJZGRUSLSA-N 389.521 4.011 0 40 GIAB COC(=O)c1ccc(N(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1 20095177 HHIIAZGMDMGFDF-UHFFFAOYSA-N 387.435 4.045 0 40 GIAB CCc1ccc(OC[C@H](O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 21473994 LQGHLWOCGXHIEZ-LJQANCHMSA-N 396.556 4.478 0 40 GIAB CC(C)C[C@H](C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O 727387 ZRZHVCAQBTVEFC-OAQYLSRUSA-N 386.451 4.489 0 40 GIAB Cc1ccccc1C(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337242 IYTWPKDEZHPBHM-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)CCC(=O)O 2761535 NXWRFAFHZPWAAJ-UHFFFAOYSA-N 383.425 4.158 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1c(F)cccc1Cl 4120163 UXLZXXQXIUCCES-ZDUSSCGKSA-N 392.883 4.378 0 40 GIAB C[C@H]1CC[C@@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)C1 4125040 ATXXWKBLLHUZCR-VLXAULBPSA-N 396.413 4.397 0 40 GIAB Fc1ccccc1Cn1nnc2c(SCc3ccccc3Cl)ncnc21 4166535 XAADLCMPNBLPKS-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 4193424 ITWRCWBIOWJFJM-UHFFFAOYSA-N 375.877 4.288 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@H]1c1ccccc1 4732817 BJTPECLTWYDSDL-RBUKOAKNSA-N 378.863 4.409 0 40 GIAB O=C1Oc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(F)cc3)[C@H]12 4995846 KLWJRRIGFKCMML-RBSFLKMASA-N 385.441 4.090 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC 5568959 FSJCBYZUQPYHSC-UHFFFAOYSA-N 382.504 4.063 0 40 GIAB CC(C)c1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1 5691684 DMRFCPXJJOSDOJ-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB O=C(NC1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 5736765 HTXCWCUGDCHDHB-QFIPXVFZSA-N 380.513 4.133 0 40 GIAB CCOc1ccc2nc(NC(=O)COc3cccc4c3OC(C)(C)C4)sc2c1 6271010 ONDCQGFVBSAMOT-UHFFFAOYSA-N 398.484 4.426 0 40 GIAB Cc1ccc(C(=O)Nc2ncc(I)cc2C)c(Cl)c1 6572870 WJDLYCBWUKWIBN-UHFFFAOYSA-N 386.620 4.209 0 40 GIAB c1csc(-c2cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)no2)c1 7637502 CZGBDWJAVHUNOI-UHFFFAOYSA-N 385.426 4.474 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N(C)CCOc1ccccc1 7974484 KIJJJFGXXZVQDH-UHFFFAOYSA-N 387.842 4.124 0 40 GIAB O=c1cc(CN2CCCC[C@@H]2c2nc3ccccc3s2)nc2sccn12 8004963 TZHKDIPHAAHTDH-OAHLLOKOSA-N 382.514 4.093 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)no1 8297851 WWVDAYCTLLTTKC-UHFFFAOYSA-N 397.504 4.478 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1 8370013 SFTBGZKEILNTQI-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCCCC2)cc1 8654853 VYJRIQCUGIRAFD-NRFANRHFSA-N 386.923 4.371 0 40 GIAB Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C)CC4)cc1Cl 8748326 VKIXGURCLVDNRP-UHFFFAOYSA-N 386.908 4.081 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C 8770752 PTDNPDPRFLMNCK-OAHLLOKOSA-N 399.516 4.261 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 8921915 VQWJKIHTOYXPHC-HXUWFJFHSA-N 398.871 4.205 0 40 GIAB COC(=O)c1ccc(CSc2nnc3cc(C)c4ccc(OC)cc4n23)cc1 9221571 SBMVSVVHKGLAFW-UHFFFAOYSA-N 393.468 4.278 0 40 GIAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1F 9856340 BGADYQSNCJISKT-UHFFFAOYSA-N 383.448 4.038 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)sc2c1 9913496 MPZYSPIBRCLHJJ-MRXNPFEDSA-N 384.457 4.115 0 40 GIAB Cc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1C 10009792 FAFKSXKQLKINQP-UHFFFAOYSA-N 386.495 4.457 0 40 GIAB CCOc1ccc(CC(=O)NC[C@@H](c2cccc3ccccc23)N(C)C)cc1 10330442 RWMIOBQSOHLRBQ-QHCPKHFHSA-N 376.500 4.200 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(-n2cnc3ccccc32)cc1 10427470 RBYSYRBESRHSGX-UHFFFAOYSA-N 385.423 4.326 0 40 GIAB Cc1cc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c2ccccc2n1 11534957 PBRBXISSXWADFQ-UHFFFAOYSA-N 385.423 4.319 0 40 GIAB Cc1cccc(C2(O)CCN(C(=O)c3c(C)c4cc(C)ccc4n3C)CC2)c1 12148708 GKQNUKRPANGSNX-UHFFFAOYSA-N 376.500 4.227 0 40 GIAB CCOc1ccc(CN2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1 12184754 PIGOKKSVXGSQHW-UHFFFAOYSA-N 386.879 4.484 0 40 GIAB COc1ccccc1CC(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226758 WJHDOWUJQHBGBE-UHFFFAOYSA-N 392.377 4.244 0 40 GIAB O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccccc1F 12227740 RSHYDZBQORJJQI-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)ccc21 12562161 VQTPZXCJZXNHNE-HNNXBMFYSA-N 379.504 4.332 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)nc3)n2)C1 12758087 ZNGMQNKEPZIIGW-VXGBXAGGSA-N 398.454 4.287 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)NC4CC4)c(N)c3c(C(F)(F)F)c2C1 12858023 RUJZYBIIHWGHLD-QMMMGPOBSA-N 383.439 4.304 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)ccc21 12901952 NVFISBGHFJKBFA-OAHLLOKOSA-N 380.488 4.299 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCc1cccc(C(F)(F)F)c1 12942094 KYRBHLFBUIASBS-UHFFFAOYSA-N 382.407 4.354 0 40 GIAB COc1ccc(OC)c(CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1 12946852 SMRQWWXXGNVZNV-UHFFFAOYSA-N 391.851 4.090 0 40 GIAB CCCC[C@@H](Sc1nnc(-c2ccco2)n1CC)C(=O)Nc1cc(C)on1 14084815 WLOCKHWRMANGCH-CQSZACIVSA-N 389.481 4.144 0 40 GIAB COc1ccc([C@H]2C(=O)N(c3ccc(C)cc3)CC(=O)N2c2ccccc2)cc1 15413172 INNRMXHGOGPIKK-QHCPKHFHSA-N 386.451 4.125 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@H](C)c2cccc(Cl)c2)cc1 15481954 UPDYBRUAWHZSNJ-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB CCC[C@H](C(=O)Nc1nc(-c2cnn(CC)c2C)cs1)n1nc(C)cc1C 19501831 DOFCZUPPEFYVKI-QGZVFWFLSA-N 386.525 4.128 0 40 GIAB Cc1nn([C@H](C)CC(=O)N[C@@H](c2ccncc2)c2cccs2)c(C)c1Cl 19577554 HUJRZQUXFLGYSG-BLVKFPJESA-N 388.924 4.467 0 40 GIAB Fc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1 20120947 CWZVBGKISLFJKT-QFIPXVFZSA-N 391.494 4.465 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 20144741 IXPVGVOUHGVRID-UHFFFAOYSA-N 398.242 4.496 0 40 GIAB COc1cccc(O[C@H](C)C(=O)NCCSCc2cccc(Cl)c2)c1 20495201 LTZHNJBVZJYODX-CQSZACIVSA-N 379.909 4.166 0 40 GIAB Cc1ccccc1OCC(=O)Nc1nonc1-c1ccc(OCC(C)C)cc1 27663241 VAHPPMKECNBYQD-UHFFFAOYSA-N 381.432 4.097 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2CC(=O)N2CCCCCC2)cc1 27693388 UUKMDUFLHUELNU-UHFFFAOYSA-N 377.488 4.038 0 40 GIAB O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCN(c2ncccn2)CC1 35314875 JIVMPLSZBMFCII-UHFFFAOYSA-N 389.484 4.095 0 40 GIAB CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC[C@H](C)C2)cc1 36104747 DJFLBCRAOWZTBJ-KBXCAEBGSA-N 384.549 4.443 0 40 GIAB O=C([C@@H](NCc1coc(-c2cccs2)n1)c1ccccc1)N1CCCCC1 36394214 ZBWIZDZHWOEMBO-IBGZPJMESA-N 381.501 4.247 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C(C)C)cc1Cl 40160179 LLQUEKJNJIXPDM-UHFFFAOYSA-N 388.851 4.120 0 40 GIAB Clc1ccc(OCc2cccnc2)c(CSc2nc3ncccn3n2)c1 42571599 MVMCXSJMHHLDRR-UHFFFAOYSA-N 383.864 4.044 0 40 GIAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN=C3O 43509655 ZSVLMDBFFSSVAK-QSNYVGRISA-N 385.504 4.117 0 40 GIAB biogenic,in-vitro O=C(O)c1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc1 44920302 OXXDBBKZTABBJK-OAHLLOKOSA-N 394.358 4.136 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1c1ccc[nH]1 48286907 VGGIPRLTNZQMQY-QGZVFWFLSA-N 385.464 4.475 0 40 GIAB CCc1cccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 51317128 AEKSQMMIICWSJX-UHFFFAOYSA-N 390.487 4.150 0 40 GIAB O=C(Cc1cccc(F)c1)Nc1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1 58402330 IHVPNVJQDLHQEW-UHFFFAOYSA-N 388.402 4.136 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(C(=O)Cc3ccccn3)C2)n1 72353906 XXVIZNJAIWDEQP-JOCHJYFZSA-N 385.511 4.325 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1 72359028 PAIJGSMSOOPVOD-OAHLLOKOSA-N 382.464 4.067 0 40 GIAB CC(=O)Nc1cc(Cl)ccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 72414596 WBSJDKAZHALSHE-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 84651792 PBDXRWZUWYIUIN-GLQYFDAESA-N 377.362 4.415 0 40 GIAB CCc1ccc(OCc2nnc(SCc3cnn(C)c3C)n2CC(C)C)cc1 89286375 XVOSFKRNKBGDLO-UHFFFAOYSA-N 399.564 4.410 0 40 GIAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccncc3)CC2)c1 96183785 VJHCZQPAZAMSOE-DEOSSOPVSA-N 385.511 4.246 0 40 GIAB CCC[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2ON1c1ccccc1 101056373 CGVSMVAPPLMWHE-FSSWDIPSSA-N 386.451 4.318 0 40 GIAB CC(C)c1noc(COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1 102822875 JKBIESFUIJYFDH-LGBHXNNWSA-N 397.313 4.360 0 40 GIAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 113942290 ZRUYJPGGIZFHBK-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1cc(OCC(=O)N[C@@H](C)COc2ccccc2C)ccc1Br 218828348 BHUNDMYDXDBZRI-HNNXBMFYSA-N 392.293 4.028 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 222998906 QYSDTYRYYRYYIO-HXUWFJFHSA-N 380.532 4.261 0 40 GIAB Cc1cccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 224094777 DJHWAZDDFHLYHU-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224167934 RQISMNIVTNJSFA-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB COCc1cccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 224244820 WBBKAJZPJMVPDL-UHFFFAOYSA-N 378.266 4.230 0 40 GIAB CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 224894346 LYQOVFXPBKCTEK-UHFFFAOYSA-N 387.288 4.167 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccco2)N1CCCNc1ccccc1 225033241 SWBUZKFUYRLNTK-WOJBJXKFSA-N 378.501 4.149 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(Cc2ccccc2)CC1 225059100 AXDAFTBKABMVMB-DEOSSOPVSA-N 392.543 4.067 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225170232 AIKVWLDPQPAMOK-GOSISDBHSA-N 384.495 4.092 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 225699745 SWBUWXGXBSWZPV-HXUWFJFHSA-N 384.545 4.111 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccccc1 238905830 RVPCXJXBKNWWED-UHFFFAOYSA-N 388.393 4.011 0 40 GIAB O=C(NC1CCC(NC(=O)OC[C@H]2CC=CCC2)CC1)OC[C@@H]1CC=CCC1 255187055 BAKATBMUFWLOAO-VCWRXUFXSA-N 390.524 4.463 0 40 GIAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(OC)ccc4O)OCC[C@@]31C2 257204332 AUAXLFHDQGUANC-SVRPTRLLSA-N 387.520 4.200 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260814483 JKMRKYSZZNCFFN-GCJKJVERSA-N 376.541 4.474 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)N1CCCC1 408560917 FQEHCTSJTTUUON-UHFFFAOYSA-N 395.484 4.268 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1 408628740 WUOCPOFJGYMIKR-UHFFFAOYSA-N 383.473 4.376 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)ccc1Cl 408681501 WWMWLXPRMKCPLF-UHFFFAOYSA-N 397.880 4.059 0 40 GIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408708774 SNJBHBPGTOMDKX-HNNXBMFYSA-N 391.298 4.225 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409071126 DSAKWJYYFXJCNZ-MHWRWJLKSA-N 386.835 4.235 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409411479 XIVYJKPCIFMVIC-KRWDZBQOSA-N 388.533 4.331 0 40 GIAB O=C(N=c1ccn(-c2ccccc2)[nH]1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1 592585916 OAOWDVIFWCMOBN-UHFFFAOYSA-N 398.253 4.039 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@@H]2N1c1cccc(F)c1 1615159502 VMVGGRIUYIPNFK-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB COc1ccc(CNC(=O)NCc2cc(-c3ccsc3)cs2)cc1OC 1775969785 LCXVMFOBJAWDPY-UHFFFAOYSA-N 388.514 4.493 0 40 GIAB Cn1nccc1-c1ccc(CCNC(=O)Nc2ccccc2C(F)(F)F)cc1 1889277229 PLYVSHZIJIMITP-UHFFFAOYSA-N 388.393 4.470 0 40 GIAB CCN1Cc2ccccc2NC2(CCN(Cc3cccc(F)c3)CC2)CC1=O 2037985866 ZBIQINVCBXEAGO-UHFFFAOYSA-N 381.495 4.025 0 40 GIAB CSc1ccccc1NC(=O)N1CCC[C@@]2(CCCN(c3ncccn3)C2)C1 2056224448 QXZRRSAZGKFKGZ-OAQYLSRUSA-N 397.548 4.113 0 40 GIAB COc1cc(NC(=O)c2sc3nc4c(cc3c2N)CCCC4)cc(OC)c1 691536 CJLZDISCYVLCRD-UHFFFAOYSA-N 383.473 4.027 0 40 GIAB COC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc12 1926233 VIENZAJIOZETKV-UHFFFAOYSA-N 393.848 4.290 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(C)C)cc2)N2C(=O)[C@@H](C)SC2=N1 2463211 ILJLBSMMLXPGSG-KDOFPFPSSA-N 386.517 4.410 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)NCCC1=CCCCC1 2551760 YRBURNLFQQDCPE-UHFFFAOYSA-N 387.332 4.253 0 40 GIAB Cc1cc(C)n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2n1 2625275 WOOBIMHBLLCAFA-JTQLQIEISA-N 396.303 4.167 0 40 GIAB O=c1c2c(nc(SCc3ccc(F)cc3)n1-c1ccc(F)cc1)CCS2 2719962 NTIAIXCMDOISFX-UHFFFAOYSA-N 388.464 4.451 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc(F)ccc1F 3241315 VMPYUGLQQBYGHH-UHFFFAOYSA-N 396.393 4.187 0 40 GIAB O=C(CSc1nnc(NC2CCCCC2)s1)NCc1ccc(Cl)cc1 3272085 LITVMPFUCXMQJN-UHFFFAOYSA-N 396.969 4.345 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1O)c1ccccc1 3297453 NYKLFPUZVGXCLS-NRFANRHFSA-N 391.423 4.328 0 40 GIAB COc1ccc(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 3398558 ZVXKDCHLMJKPOM-UHFFFAOYSA-N 388.773 4.427 0 40 GIAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)c1ccc[nH]1 3429326 AWNRVVCZVFGVBI-UHFFFAOYSA-N 378.453 4.434 0 40 GIAB COc1ccc(-c2nnc(SCc3ccccc3Cl)n2C)cc1OC 4130656 RISYSBPUYPKFIP-UHFFFAOYSA-N 375.881 4.445 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1 4188450 WRSUQPGAAXHXCS-UHFFFAOYSA-N 382.441 4.100 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)o1 4545119 CCWDRSPFMJMWLV-DEOSSOPVSA-N 389.451 4.028 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)s1 4554467 DHPWYXUDCWPCRR-QFIPXVFZSA-N 377.465 4.064 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccc(C)c4)c3)nn12 4556477 QGBRLKMKLILVEK-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C(C)C)sc1C 4736110 MGZICWIAFYUOFC-LBPRGKRZSA-N 391.522 4.312 0 40 GIAB C[C@H]1CCN(C(=O)COc2ccc(-c3nnco3)cc2)c2ccccc2S1 5208415 KHFIVEXFVJTXFO-AWEZNQCLSA-N 381.457 4.033 0 40 GIAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccco3)nc12 5256928 XVBXGVJPXFTYMA-UHFFFAOYSA-N 393.896 4.150 0 40 GIAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 5504945 SBWFFTZRJWXHEZ-HXUWFJFHSA-N 393.487 4.259 0 40 GIAB C[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1cccc2ccccc12 5657293 DRSKRIMSBWTCBB-AWEZNQCLSA-N 387.391 4.130 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 5689669 IBVPXWRIJZWVPF-UHFFFAOYSA-N 377.271 4.158 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/Nc3nccs3)c3ccccc3C2=O)cc1C 6199566 HQUNOSDYTIAVOT-LDADJPATSA-N 375.453 4.400 0 40 GIAB Cc1ccccc1OCCCn1c(CCNC(=O)C(C)C)nc2ccccc21 6752631 WTXNSWWFFBHMDZ-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cc(Cl)ccc1Cl 7040212 RAATUQDKRGHPKO-NSHDSACASA-N 379.243 4.136 0 40 GIAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 7306976 SDBWWWYREKTPLK-GFCCVEGCSA-N 394.468 4.143 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 7881990 BQBTYLWKYQBVIO-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCCCOc1ccccc1C=O 8731817 NKIBQYFBWDHHKA-UHFFFAOYSA-N 381.501 4.263 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)cc1C 8840841 JOJDZLIHSVNOHN-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1 8961206 HPOZRTQDQAYBSF-UHFFFAOYSA-N 380.425 4.154 0 40 GIAB Cc1c(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)oc2ccccc12 10028745 YSUYXVNJDHYKBR-UHFFFAOYSA-N 377.444 4.168 0 40 GIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Br)cc1 10281388 NZXMAXPWIBCUTO-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10331340 DJVVYIWCKJFVJE-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB Cc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1 10475588 SHZBDAIDPXVAKE-UHFFFAOYSA-N 380.429 4.299 0 40 GIAB COc1ccc(OC)c2[nH]c(C(=O)N3CCc4[nH]c5ccc(F)cc5c4C3)cc12 12321827 HXLDZHXVGVPRDX-UHFFFAOYSA-N 393.418 4.004 0 40 GIAB CCCCOc1ccc(C(=O)N[C@@H](c2ccc(OC)cc2)c2nccn2C)cc1 12519845 DHDDXNCCGYRQLL-NRFANRHFSA-N 393.487 4.127 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 12569169 NPBVFJCNJHMCIX-DWACAAAGSA-N 393.508 4.342 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)CSc1cc(Cl)ccc1Cl 12591351 LXCMNGPMUCWKQC-TXEJJXNPSA-N 390.332 4.418 0 40 GIAB Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2ccccc2)nn1-c1ccc(Cl)cc1 12930512 ILCNROZVKUWMHL-LJQANCHMSA-N 393.874 4.172 0 40 GIAB COc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)ccc1OCCC(C)C 12992812 PCZSPAJFSWJRJW-IZZDOVSWSA-N 383.444 4.470 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)C1 13672484 YSPPMNMYRIVHOW-HXOBKFHXSA-N 394.540 4.333 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)n1C 14126259 GIBKXRFUHSIZHF-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2Cl)o1 16596100 OFORSXPNHFSPDY-KRWDZBQOSA-N 383.831 4.114 0 40 GIAB Cc1cccc2c(C[C@@H](C)NC(=O)CCc3nc(-c4cccs4)no3)c[nH]c12 19236608 AMWDAZRINNCWIJ-CQSZACIVSA-N 394.500 4.268 0 40 GIAB COc1cccc2cc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c(C)nc12 19714384 GLMHVVOGXOMTTG-UHFFFAOYSA-N 390.418 4.188 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(C(=O)O)ccc1Cl 20143077 HXEDHXXABPWMHX-UHFFFAOYSA-N 398.640 4.370 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)NCCC4=CCCCC4)c(=O)n23)cc1 20394120 SJNGJZOSTVKUTK-UHFFFAOYSA-N 393.512 4.352 0 40 GIAB O=C(NC1CCCCCCC1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767968 YKAKLBFQRQGFNX-UHFFFAOYSA-N 399.491 4.405 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N(C)Cc1cnn(-c2ccccc2)c1 22973252 UMCDEJPBVMFVBC-UHFFFAOYSA-N 392.484 4.098 0 40 GIAB Cc1cccc(OCC(=O)NC[C@@H](c2cccs2)N2CCCCCC2)c1C 27741510 UFJWJDQBGKHAFY-IBGZPJMESA-N 386.561 4.477 0 40 GIAB COc1ccc2nc(NC(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)sc2c1 29852027 WJQTVXLJZDTFDZ-UHFFFAOYSA-N 399.863 4.100 0 40 GIAB COc1cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)cc(OC)c1 31674696 ADQZJRMIPOCOSP-SNVBAGLBSA-N 398.228 4.011 0 40 GIAB O=c1[nH]c(CSc2nc(CCC3CCCC3)n[nH]2)nc2cc(Cl)ccc12 31797144 FFWUYPLEAKMZOX-UHFFFAOYSA-N 389.912 4.110 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)c1cccc(N2C(=O)CCC2=O)c1 31805787 CXNLXQVAIDEVGX-FQEVSTJZSA-N 382.485 4.063 0 40 GIAB COc1ccc([C@H](N[C@H](C)C(=O)Nc2ccccc2OC)c2ccccc2)cc1 32718929 UQOVJZDWPCKXKZ-UZUQRXQVSA-N 390.483 4.410 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(C)cc4)nn32)c1 35684374 OGTSNPUFSMKKLF-SFHVURJKSA-N 390.443 4.347 0 40 GIAB O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)N=C(O)CS2 36360636 XWVPYNNJMXXXHK-UHFFFAOYSA-N 389.285 4.488 0 40 GIAB COc1ccccc1C1(CNC(=O)CCSc2ccccc2)CCOCC1 38680275 WSFZMSZLPZGJKI-UHFFFAOYSA-N 385.529 4.042 0 40 GIAB O=C(NCCSC1CCCCC1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38852823 DOUABADVHFJMNZ-GOSISDBHSA-N 378.557 4.220 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CC1 40012899 UAAYUVYOSSJFHM-UHFFFAOYSA-N 388.295 4.161 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)NCc1ccc(N2CCCC2)nc1 40072291 UEZQRYBMFADYHL-UHFFFAOYSA-N 375.925 4.134 0 40 GIAB OC1=Nc2c(ncn2-c2cccnc2)[C@H](c2cc(Br)ccc2F)C1 40267870 TYNJGWGVRQGUAH-ZDUSSCGKSA-N 387.212 4.293 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(CN3CCCC3)cc2)cc1 44916537 JFGGWOZLQXQQFD-UHFFFAOYSA-N 380.532 4.432 0 40 GIAB O=C(N1CCC[C@@H](c2nnc3ccccn23)C1)C1(c2ccc(F)cc2)CCCC1 46734469 VNIISULPLBVWMY-QGZVFWFLSA-N 392.478 4.086 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(OC)cc1)NC2 55028125 UGUYYNKNGIVOOY-HSZRJFAPSA-N 378.472 4.476 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)C1(c2cccc(Br)c2)CC1 58417556 ZEQMFTAFFLLJQS-MRXNPFEDSA-N 399.332 4.123 0 40 GIAB CCOC(=O)c1c(CN2CC[C@H](Nc3ccccc3)C2)nc2ccccc2c1C 60369974 GSZUWQNNBHFIIU-IBGZPJMESA-N 389.499 4.406 0 40 GIAB Cc1nc(-c2ncccn2)sc1C(=O)O[C@@H](c1ccccc1)c1ccncc1 62678696 YAUFISAXTWWIMP-KRWDZBQOSA-N 388.452 4.250 0 40 GIAB in-vitro O=C(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1 67206096 ZYLDWTVDYMBQEP-UHFFFAOYSA-N 393.712 4.107 0 40 GIAB COc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1 67246057 LIIVELGMALKCFF-UHFFFAOYSA-N 393.424 4.188 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(Br)c(Br)[nH]1 71973769 OMPRRUIFFXCQAQ-ZETCQYMHSA-N 395.095 4.007 0 40 GIAB in-vitro CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccccc1Cl 71980420 YJWXETZZFTYZIN-WGAFOPHPSA-N 379.884 4.198 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cc(OC)c3cc(F)cc(C)c3n2)cc1OC 72329527 VGTYGBRZLRDTIS-ZDUSSCGKSA-N 398.434 4.199 0 40 GIAB CCn1cc(CN2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)c(C)n1 72376057 GUJCIZMTVVSPOG-IBGZPJMESA-N 390.535 4.433 0 40 GIAB CC[C@H](Cc1ccccc1)N(CC)C(=O)Nc1ccc(CC(=O)N(C)C)cc1 79104991 CDNCTQMXLCSGJI-OAQYLSRUSA-N 381.520 4.192 0 40 GIAB O=C1CCCc2cc(NC(=O)c3csc(-c4ccccc4F)n3)ccc2N1 84514762 AKRUBVXMFHLVST-UHFFFAOYSA-N 381.432 4.476 0 40 GIAB Cn1c(=O)c2c(-c3cccc4ccccc34)c(Nc3ccccc3)oc2n(C)c1=O 95116745 VONQVWOWKCXFCW-UHFFFAOYSA-N 397.434 4.394 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1nc(C2CC2)cc1C1CC1 96121770 HQMOXUPVOKJUPD-UHFFFAOYSA-N 387.911 4.265 0 40 GIAB CC(C)(C)OC(=O)[C@H](NCc1ccc(Oc2cnccn2)cc1)c1ccccc1 97377378 AMCPGCAVSSVHGC-OAQYLSRUSA-N 391.471 4.442 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 101719372 NJVUIKWTUIAMBC-LBPRGKRZSA-N 391.345 4.158 0 40 GIAB CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1)c1ccc(C)cc1 113971648 KSIXNLDONJDTQO-FQEVSTJZSA-N 388.533 4.052 0 40 GIAB Fc1ccc(Nc2cc(N3CCOCC3)c(Br)cn2)cc1Cl 143821347 BDNHPPBJQIEPDN-UHFFFAOYSA-N 386.652 4.217 0 40 GIAB Nc1nnc(-c2ccc(OCc3ccc(F)cc3Cl)c(Br)c2)o1 216816916 NHXNUALHFGPLBF-UHFFFAOYSA-N 398.619 4.453 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222666223 MZIYWIDHGDGZBX-LJQANCHMSA-N 380.532 4.178 0 40 GIAB COC(=O)c1cc2cc(NC(=O)COc3cccc4cccnc34)ccc2s1 223137209 AWPHNNMVVCGQKG-UHFFFAOYSA-N 392.436 4.254 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223177420 HAEYIYZQZKOYSY-FQEVSTJZSA-N 384.495 4.090 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223241471 XIWUQYFBTCRAHF-GOSISDBHSA-N 384.495 4.092 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224213955 JQNGSYBAVVGKMY-AWEZNQCLSA-N 394.924 4.002 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225133186 FIGXNWYYVWGYNN-NRFANRHFSA-N 396.531 4.016 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC(C)C)cc2)c(C)c1 225447281 AVDKTXLBFNOGLQ-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)Cc1ccc(Cl)cc1F 225566754 UAPBVJCVSYHFNA-UHFFFAOYSA-N 394.233 4.384 0 40 GIAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccccc2Cl)n1 225938271 AXOUXRFSEIZSII-AWEZNQCLSA-N 389.956 4.304 0 40 GIAB Cc1nccc([C@@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257258478 KUDMTEMNGPMHEM-MRXNPFEDSA-N 377.444 4.123 0 40 GIAB CCCCC[C@]1(O)CCN(C(=O)c2ccccc2)C[C@@H]1Oc1cccc(F)c1 257329246 XJBSTAXQOVAWNN-GMAHTHKFSA-N 385.479 4.431 0 40 GIAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1 408559660 ASMKROPAXPTBHF-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)C(C)C)c2)c(F)c1F 408624032 WSBUDKLBOZIENK-UHFFFAOYSA-N 384.329 4.098 0 40 GIAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N(C)C1=S 409031339 ARKBZTGCLOTHEJ-MOSHPQCFSA-N 375.497 4.109 0 40 GIAB C[C@@H](NC(=O)N1CCC(c2ccncn2)CC1)c1ccc(F)c2ccccc12 572582417 GEPMUUPKEBWEPO-OAHLLOKOSA-N 378.451 4.419 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)c1ccco1)c1ccc(F)c(Cl)c1 670815029 SONXURWYNQLOJD-ZDUSSCGKSA-N 385.869 4.244 0 40 GIAB O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1ccc(C(F)F)nc1 1534214777 LCRPWOMPVXFWEI-UHFFFAOYSA-N 383.383 4.338 0 40 GIAB C[C@@H]1CC[C@H](CC(=O)N2C[C@@H]3CCC[C@]3(c3nc(-c4ccccc4)no3)C2)C1 1615542260 XPDLEVOIPZRMJT-XPDMDZMYSA-N 379.504 4.443 0 40 GIAB O=C(N[C@]1(c2ccc(Br)cc2)C[C@H](O)C1)c1cc2occc2s1 1651442445 VBDLKCTYUHAALS-LAUQKZGBSA-N 392.274 4.037 0 40 GIAB Cc1cccc(CN2CCC3(CC[C@H](CNC(=O)OCC(C)C)OC3)CC2)c1 2056225326 KYBGPIYEOQGXIN-OAQYLSRUSA-N 388.552 4.138 0 40 GIAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(Cl)cc1 855518 JXGZLZFWJPREGP-UHFFFAOYSA-N 375.837 4.033 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)cc1 886789 ZXFFBBRSFHKUMQ-KUUHDYPXSA-N 382.533 4.474 0 40 GIAB CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O 1640539 BKMRLPDOTVKGIM-UHFFFAOYSA-N 391.540 4.172 0 40 GIAB O=C(CN1CC[C@@H]1c1ccc(Cl)cc1)NCCc1ccc(OC(F)F)cc1 78970714 XXIOHKBFUBRULE-GOSISDBHSA-N 394.849 4.047 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)c1 3439686 KGMJGTHNSQZPOD-UHFFFAOYSA-N 390.465 4.160 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(N)=O 3457871 IMWMXTAGYPQJAZ-AWEZNQCLSA-N 380.517 4.198 0 40 GIAB O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Cl)cc1 3850505 FNPRFEDZKNLJGD-UHFFFAOYSA-N 376.652 4.324 0 40 GIAB Cc1ccc(OCCn2c(SCC(N)=O)nc3ccccc32)c(C(C)C)c1 4019921 JVYRKSFFMAAYGX-UHFFFAOYSA-N 383.517 4.125 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 6525409 RCTGSEYEOFBUHS-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB Cc1cc(OC[C@@H](O)CNCCN(C(C)C)C(C)C)c(C(C)C)cc1Cl 22029588 PVNHDIUSSNGKJM-SFHVURJKSA-N 384.992 4.220 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1Br 6922133 ICSQEYVQEDXXKE-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)n1 7988508 MKQYBVSVBTVGTA-UHFFFAOYSA-N 399.498 4.173 0 40 GIAB COc1cc(NC(=O)c2ccc(C)cc2)ccc1N1C(=O)c2ccccc2C1=O 8372178 WGANQEKSXQQKKD-UHFFFAOYSA-N 386.407 4.057 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H]([C@H]2CCCCN2C(=O)c2ccccc2)C1 33431779 GUAVLZRIQOOKMK-RBBKRZOGSA-N 394.490 4.373 0 40 GIAB CCc1ccc([C@H](NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c2cccs2)cc1 23057355 KPWLFEAOUXPYJE-FPOVZHCZSA-N 391.492 4.298 0 40 GIAB CCCCc1ccc2nc(NC(=O)c3ccc(-n4ccnc4)nc3)sc2c1 25645619 DZLMBKHYGSTTLY-UHFFFAOYSA-N 377.473 4.472 0 40 GIAB O=C(COc1ccc(F)cc1Br)Nc1ccccc1N1CCCC1 12521703 BUMKKOUYGCLUGS-UHFFFAOYSA-N 393.256 4.206 0 40 GIAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCCC1 901917 PVYDLEUFCDEKKH-UHFFFAOYSA-N 385.411 4.296 0 40 GIAB O=C(COc1ccc(Br)cc1F)NCC1(c2ccccc2)CCC1 23961465 IGXASZNHPXNJEV-UHFFFAOYSA-N 392.268 4.205 0 40 GIAB O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1 107549270 YDOWYLUMLJMVKV-UHFFFAOYSA-N 395.322 4.240 0 40 GIAB O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F 1386432 UBRVLCFKKSZCSL-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)N1CCCC[C@H]1C 59843523 MNDKIRWNAZEESE-SECBINFHSA-N 391.103 4.235 0 40 GIAB COc1cc(/C=C(\Cl)c2nnc(C(=O)Nc3ccccc3)s2)ccc1O 25048753 BIGJXCVXFSQFQZ-LCYFTJDESA-N 387.848 4.242 0 40 GIAB CCCCSc1nnc(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 107082294 DPCFEEWVISBRGX-XDQVBPFNSA-N 385.624 4.463 0 40 GIAB O=C(c1ccc[nH]c1=S)N1CCc2[nH]c3ccc(Br)cc3c2C1 25550973 BETSJEHCROXIIE-UHFFFAOYSA-N 388.290 4.186 0 40 GIAB COc1cccc(C2=NC(=O)[C@H](CC(=O)Nc3cccc4ccccc34)S2)c1 10031016 RBJHDIOCWLDBKR-IBGZPJMESA-N 390.464 4.266 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1cccs1)N1CCCCC1 27580737 MJIIBLQHNSXJMV-KRWDZBQOSA-N 378.925 4.124 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 100857500 HQCAZEOSSBVLQO-ZRBLBEILSA-N 398.462 4.300 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1nc2ccccc2s1 3332277 QPSKWIWEWRJZCS-UHFFFAOYSA-N 393.468 4.282 0 40 GIAB COc1cc2c(cc1NC(=O)c1ccc(Cn3cncn3)cc1)oc1ccccc12 10816713 WSTXDRVEKIAVHJ-UHFFFAOYSA-N 398.422 4.487 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O)c1ccc(Cl)cc1 2199572 RQDYOXHRZPDSRA-OAHLLOKOSA-N 377.831 4.295 0 40 GIAB O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccccc1 2199038 FHFBPLPSTLMVAQ-MDNUFGMLSA-N 382.479 4.133 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)c1cccnc1Sc1ccccc1 27837117 FKARQOJMTPUXBB-GOSISDBHSA-N 389.524 4.489 0 40 GIAB COc1cc(Cl)c(NC(=O)CCc2nc(-c3ccsc3)no2)cc1OC 11068194 LJTSNQFZXPVINA-UHFFFAOYSA-N 393.852 4.040 0 40 GIAB Cc1nc(Nc2nc(C)c3ccccc3n2)nc2c1C(=O)C[C@H](c1ccco1)C2 20634903 OWAFVPBCRUKSEI-CQSZACIVSA-N 385.427 4.286 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)NCC3(c4ccccc4)CC3)c12 48303992 CCFLUXKPHUTWQC-UHFFFAOYSA-N 396.494 4.405 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1 8344354 KGPCRJQZSYTMCI-IAGOWNOFSA-N 385.533 4.012 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)c1 48513672 KHGIOYBTXNIZPP-ZDUSSCGKSA-N 396.472 4.123 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1 12978229 QNCGJKIQRRGCPE-UHFFFAOYSA-N 379.416 4.081 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1C 12975946 IWYBWWJFEUSNTC-UHFFFAOYSA-N 386.879 4.017 0 40 GIAB CC(=O)c1ccc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)cc1 12975231 HSEAJRZKQZGRRL-UHFFFAOYSA-N 380.469 4.414 0 40 GIAB O[C@@H](CNC[C@H]1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4192517 VWROENVTHCVTHF-JKSUJKDBSA-N 393.314 4.231 0 40 GIAB aggregator C[C@H]1CCN(C(=O)COC(=O)c2ccc(Cl)cc2)c2ccccc2S1 5077268 FNHWCBPIIMHCLI-ZDUSSCGKSA-N 375.877 4.414 0 40 GIAB Cc1cc(N2CCSCC2)ccc1NC(=O)c1cc2c(cc1O)CCCC2 65321779 XEDHJHGCENZBIM-UHFFFAOYSA-N 382.529 4.385 0 40 GIAB CCSc1nnc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)s1 5255915 LPZGHEFOSHYYLC-UHFFFAOYSA-N 388.522 4.105 0 40 GIAB O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)C1CCOCC1 65806592 JJOAVENLTRRNQT-UHFFFAOYSA-N 398.890 4.185 0 40 GIAB COc1cccc([C@@H](CNC(=O)CCc2ccc(-c3ccccc3)o2)N(C)C)c1 22683346 AZJDCRVUEDTOOR-JOCHJYFZSA-N 392.499 4.307 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(c1nccs1)C3=O 6732802 WCGPDWMGBCWKPV-QGZVFWFLSA-N 390.420 4.013 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cc(C2CC2)nc2ccccc12 8777542 UZXRTZQGNINPPV-UHFFFAOYSA-N 393.874 4.476 0 40 GIAB CN(C(=O)CSc1nnc(Cc2ccccc2)o1)[C@@H]1CCCc2ccccc21 7719477 JEVDANNPTOWXDA-LJQANCHMSA-N 393.512 4.289 0 40 GIAB O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(COc2ccccc2)cc1 8146187 QQMUZUVRIBCKKX-UHFFFAOYSA-N 391.427 4.016 0 40 GIAB O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 9184055 CTIOAEATJXXMCZ-GOEBONIOSA-N 390.365 4.066 0 40 GIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c(C)n1C 8230578 NMSUTDQSRVWEMO-UHFFFAOYSA-N 383.488 4.328 0 40 GIAB COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 408618163 CKZBQRBISFRDFI-UHFFFAOYSA-N 398.871 4.407 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N[C@@H](CCOC)c3ccco3)c2c1C 95468380 CJSYKMPOGSMZSG-ZDUSSCGKSA-N 389.477 4.268 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc12 409086196 GJTFFMRMJCMAIK-WOJGMQOQSA-N 399.468 4.226 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN1C(=O)Nc1ccc(C)cc1 35311698 ISJFBCAKJZSSJJ-QGZVFWFLSA-N 387.867 4.292 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)NC(C)C 408590444 GVMLOZVDOSNYCO-UHFFFAOYSA-N 388.533 4.366 0 40 GIAB COc1cccc(-c2cncc([C@@H]3CCCN(C(=O)Cc4ccccc4)C3)n2)c1 72359446 YBPGRNRZTHAFLI-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21 552960688 ZORFIEQPKUJYFX-QFUCXCTJSA-N 376.431 4.488 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCC3)cc2C)cc1OC 30597722 XVWBSFSEBVSBEE-UHFFFAOYSA-N 396.487 4.214 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(Cl)cc2)n1 72358142 JZXJSGYEMPLCGP-LJQANCHMSA-N 380.879 4.037 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccn(C)c1C1CCC1)c1cccc(OC)c1 558932287 YYDHXDGSFSZDQR-NRFANRHFSA-N 383.536 4.114 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 48374735 ZEUPSUNGMGVVIR-UHFFFAOYSA-N 386.757 4.335 0 40 GIAB O=C1OC(c2ccc(F)cc2)=N/C1=C/c1sc(N2CCCCC2)nc1Cl 48354450 RVMIDKHLNSQEIY-JLHYYAGUSA-N 391.855 4.270 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c(C)c1 44912071 QPCOKDIFLWXLTD-LJQANCHMSA-N 398.478 4.162 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 222995156 NJNPHVWOYWZXFC-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224129689 XULVKPHUMKXHIO-OAQYLSRUSA-N 394.559 4.426 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223958934 OJKVGLOOPAUVQO-MOPGFXCFSA-N 394.525 4.279 0 40 GIAB C[C@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 195528599 GMWCFWKGMYONFA-XHMOAAIKSA-N 395.568 4.466 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44933129 RHSZMCNAFRXVCS-VQIMIIECSA-N 386.923 4.438 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1ccc(C(C)(C)C)cc1 224524954 KRSUCNBXHDXVMP-UHFFFAOYSA-N 397.515 4.434 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c(C)c1 47156180 UBIHHVUJRZAABF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H]1COc2ccccc2O1 225268027 KQMRATYCZKNGBG-KDOFPFPSSA-N 377.893 4.167 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1)C1CC1 225724196 SCOHBCRROGAADD-WZONZLPQSA-N 388.552 4.331 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225667387 OWAJRUPLBGOSFC-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB CCCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257219045 DFKWBAZTXBBGHU-GOSISDBHSA-N 392.503 4.351 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 7071142 GMYYDAQSKJPNDT-UWZPUTRXSA-N 388.272 4.371 0 40 GIAB Cc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 5814307 ZNJLQVFHMMCEED-STZFKDTASA-N 390.508 4.452 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(F)cc1Cl 11251988 GCHCXHGKZYIEHN-UHFFFAOYSA-N 375.749 4.488 0 40 GIAB C[C@H]1CCc2nc3ccccc3c(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c2C1 13008758 NCECPPQPPTUDPH-HNNXBMFYSA-N 387.483 4.314 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Br)cc1F 14399683 KMOWJZSCXNNIJR-MRXNPFEDSA-N 382.229 4.393 0 40 GIAB C[C@@H](NC(=O)CCCNC(=O)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 14898501 IPHFVFYKTDTLQU-DNBYOKIBSA-N 389.584 4.120 0 40 GIAB Cc1nc(NC(=O)CSc2ccc(Cl)cc2)nc2c1C(=O)CC(C)(C)C2 16266315 DRMMWUIARUJOHR-UHFFFAOYSA-N 389.908 4.324 0 40 GIAB COc1ccc(CN2CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc1 19081879 PLQGSVHFEFTNAQ-DENIHFKCSA-N 395.547 4.206 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1csc(C)c1 19571949 UBAUPEPXYNKYCR-BDTNDASRSA-N 396.556 4.456 0 40 GIAB Cc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 19946323 ULPIWMZQSRWHPD-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nccn1-c1cccc(OC)c1 2723154 LDPLARDYHNDAKX-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCc2csc(-c3ccccc3)n2)cc1C 4166857 VLBDWPOMMIKPFL-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1 8961246 CWDVZCOQDYLCOH-UHFFFAOYSA-N 394.452 4.295 0 40 GIAB COc1ccc(NC(=O)CCCS(=O)(=O)c2ccc(C)cc2)c2ccccc12 10218577 HOLLAMKLILGRBT-UHFFFAOYSA-N 397.496 4.349 0 40 GIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=O)Nc2ccccc2)c1 12344301 PNFPCUDIVPBOMA-NRFANRHFSA-N 377.444 4.142 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1c(C)nc2c(sc3cccc(F)c32)c1=O 16842266 IMOCYASHDLADCH-UHFFFAOYSA-N 399.422 4.145 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)CCCC2)c1cncc(Br)c1 575620752 SVHMGSXTWPEPTD-UHFFFAOYSA-N 397.276 4.296 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(OCc2ccccc2)cc1 7007207 SWBBQIOVCPPWHX-UHFFFAOYSA-N 375.424 4.218 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)s1 40074292 KPOHETWGJASKCJ-UGSOOPFHSA-N 376.497 4.136 0 40 GIAB CCn1c(Sc2nc3cc(C)nn3c3ccccc23)nnc1-c1ccncc1 40071540 ZQQNKZYUOXQJDA-UHFFFAOYSA-N 387.472 4.016 0 40 GIAB CC(=O)Nc1ccc(CNC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc1 30910911 GSZHOACVFZGKJL-HXUWFJFHSA-N 389.902 4.364 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)cc1 32074776 WGRQFRPPSQAXKB-SFHVURJKSA-N 388.427 4.233 0 40 GIAB Cc1cc(C)cc(OCC(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 102199571 BHOZJKQXJJTXFK-UIAACRFSSA-N 376.493 4.229 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2sc(-c3cccc(Cl)c3)nc2C)C1 32841552 BTVAYNGBHDBDPD-CQSZACIVSA-N 392.908 4.187 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(Br)cc1C2=O 1857794372 RRAMTOSLXCIPSZ-UHFFFAOYSA-N 380.282 4.205 0 40 GIAB COc1ccc(OCCSc2nnc(-c3ccc(Cl)cc3)n2C)cc1 2640635 XMOIDUVZQWXLLS-UHFFFAOYSA-N 375.881 4.315 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 835451 SBKDUZJLSZAPEI-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CN(Cc1nc(-c2cccnc2)no1)C(=O)Nc1cc(Cl)ccc1Cl 79093499 QSUQHNWHCOGDSF-UHFFFAOYSA-N 378.219 4.102 0 40 GIAB CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)cc1)CSC2 4077209 BRNUUPALRKLGQK-UHFFFAOYSA-N 380.311 4.400 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)Cc1ccc(C(C)C)cc1 6876273 VIZVGYLYMOPEBE-LJQANCHMSA-N 395.547 4.002 0 40 GIAB CCc1ccc(-c2noc(CSc3nncn3-c3cccc(OC)c3)n2)cc1 6980083 JZXVXPRDMJTHTO-UHFFFAOYSA-N 393.472 4.181 0 40 GIAB COc1ccc2oc(C(=O)Nc3ccccc3I)cc2c1 8166302 FXRXVPBJTGYLSC-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB CCOc1cc(CNn2c(CC)n[nH]c2=S)ccc1OCc1ccccc1 8339172 UUTRWKVJBPCFHE-UHFFFAOYSA-N 384.505 4.224 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)c1 22915856 PGZKZSATJSCPBD-UHFFFAOYSA-N 393.556 4.274 0 40 GIAB O=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)ccc2oc1=O 3188062 ADMUNQCPDYHCID-UHFFFAOYSA-N 395.212 4.221 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1 1312377 DJDUUEWLUPFIPY-UHFFFAOYSA-N 379.437 4.349 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)c1ccc(Cl)c(N2CCCC2=O)c1 25070074 BQCCMRQOYIVVAA-UHFFFAOYSA-N 382.891 4.319 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cnc2ccccc2c1 25060455 MHEFEBKBGWKTPC-IBGZPJMESA-N 381.863 4.281 0 40 GIAB Cc1cccc(N2C(=O)C[C@@H](c3cccc(Br)c3)C3=C2COC3=O)c1 1427604 LDSFBOMHQOKYLK-INIZCTEOSA-N 398.256 4.089 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)Cc1cc(Cl)c2c(c1)OCCO2 25357730 GXQHKJHQGPYLFM-UHFFFAOYSA-N 377.868 4.151 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 12559868 GXJJFJSWGNXBND-SFHVURJKSA-N 392.261 4.314 0 40 GIAB Cc1cc(OCCCC(=O)Nc2nnc([C@@H]3CCCO3)s2)ccc1Cl 1787198 JVFXBOBDXCWQIF-AWEZNQCLSA-N 381.885 4.149 0 40 GIAB Cn1cccc1[C@@H]1CCCCCN1C(=O)CCc1nc(-c2cccs2)no1 25712062 HGAKURAMPQFZNZ-INIZCTEOSA-N 384.505 4.213 0 40 GIAB C[C@H]1CCc2sc3ncnc(N4CCN(Cc5ccc(F)cc5)CC4)c3c2C1 57469335 ZXAOWKQUPXIAHO-HNNXBMFYSA-N 396.535 4.277 0 40 GIAB Brc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1 3241373 KBQSZIFAZJPCRX-UHFFFAOYSA-N 389.322 4.481 0 40 GIAB COc1ccc(-c2nc(CS[C@@H](C)C(=O)NC(C)(C)C)cs2)cc1OC 45023555 PNHYHOAIIIICIY-LBPRGKRZSA-N 394.562 4.364 0 40 GIAB O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1cccc(Cl)c1 2312959 FXCWTSCDDJRBMD-UHFFFAOYSA-N 392.842 4.130 0 40 GIAB CCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccccc1OC)C3 58979769 NOAJWODIGZAYDA-UHFFFAOYSA-N 379.456 4.496 0 40 GIAB biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2ccccc2F)s1 3301806 YEDWSBWFMDRBGJ-VXGBXAGGSA-N 380.514 4.302 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)N2C(=O)[C@@H](C)SC2=N1 2463214 ILJLBSMMLXPGSG-RDTXWAMCSA-N 386.517 4.410 0 40 GIAB CCCSc1nc(NCCN(C)C)c2c3c(sc2n1)CO[C@](C)(CC)C3 2417138 FOBHOWINECOLRX-LJQANCHMSA-N 394.610 4.408 0 40 GIAB CCc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 2472282 SGLNTNJKRJJAJO-IRXDYDNUSA-N 398.308 4.332 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)c(C)c1 12866500 LMQWLNHPFAHUGA-LJQANCHMSA-N 389.499 4.123 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)c(C)c1 18055285 QCSYEYGNRXVIEF-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(OCc3cscn3)cc2)c1 13001618 LJPHPNRRWQZKPF-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB Cc1c(NC(=O)c2ccccc2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 13006345 BGCKXSRBQJDQEA-UHFFFAOYSA-N 397.478 4.328 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1Cl 4252074 PCHVLMCWQRHYEX-UHFFFAOYSA-N 393.299 4.302 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c1 5205779 SJUWDQKQVDBVBO-UHFFFAOYSA-N 376.504 4.162 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 4496732 HQLJISJSBHSNSQ-UHFFFAOYSA-N 388.445 4.409 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)o1 409324561 UUEXEDBZJZVCLH-OVCLIPMQSA-N 390.848 4.225 0 40 GIAB Cc1ccccc1CN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 4784265 ZNGOOOQCCUEVTL-BVZFJXPGSA-N 385.463 4.248 0 40 GIAB CN(C)c1c(Cl)cccc1NC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1 67262985 IDBKTEMOPSBLFG-KRWDZBQOSA-N 395.837 4.290 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)n1 15805312 KCUVKKCJIUXTER-JTQLQIEISA-N 399.488 4.156 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)n1cc(C)nc1-c1ccccc1 16780533 FAWWNCSQTNYHLK-UHFFFAOYSA-N 376.865 4.148 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@](O)(C(F)(F)F)C2)cc1 409102104 XXXFRUBZRISTPZ-GOSISDBHSA-N 396.796 4.404 0 40 GIAB COc1ccc(Cc2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)cc1 8392938 KQQRNVUVZBDUJR-UHFFFAOYSA-N 390.512 4.255 0 40 GIAB O=C(CCc1ccc(-c2ccccc2)o1)NCCc1ccc2c(c1)OCCO2 8390868 DVZAPJCWRYTIOS-UHFFFAOYSA-N 377.440 4.009 0 40 GIAB O=C(NCCc1cccc(F)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8429224 FMTQGOJBDMDAIB-JOCHJYFZSA-N 389.426 4.252 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3c(Cl)n2)sc2c1CCC2 83891629 NVGMECAMIMWZAP-UHFFFAOYSA-N 386.860 4.477 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc4ccccc34)cc2C[C@H]1C 20449011 MDUYNVNDWRLXOQ-OAHLLOKOSA-N 394.496 4.193 0 40 GIAB O=C(Nc1nc(-c2ccccc2F)cs1)C(=O)NC1CCCCCCC1 89821272 MTUIGSOSJLVOBY-UHFFFAOYSA-N 375.469 4.117 0 40 GIAB CCC(CC)n1nccc1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 89943221 XHSNYMKUSJYKFD-JOCHJYFZSA-N 398.551 4.210 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O 118917729 XFNYGKWBCJHCQE-HPKJNESESA-N 390.520 4.375 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCC)ccc3ccccc23)C1=O 409009370 DWFMXOOUVRKWDW-RNEAKCBISA-N 399.468 4.226 0 40 GIAB CC1(C)C[C@H]([C@H](CCNC(=O)[C@]2(C)CCCO2)c2ccc(F)cc2)CCO1 36719423 IDOIPAWMUBQQKH-JUXOCIIHSA-N 377.500 4.190 0 40 GIAB O=C(CN1CCC(c2cccs2)CC1)Nc1ccc(Br)cc1 34096755 KWBOGJCJGJBKFP-UHFFFAOYSA-N 379.323 4.329 0 40 GIAB O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2cc(Br)ccc2s1 79481127 FVFIMDXFUMTTOZ-UHFFFAOYSA-N 391.172 4.053 0 40 GIAB O=C(c1cc(=O)c2cc(Cl)cc(Cl)c2o1)N1CCOc2ccccc21 32624460 VPPIMSFISHYCPM-UHFFFAOYSA-N 376.195 4.139 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCC[C@@H](CCO)c1ccsc1 1565519443 IAOCQLKDIVURTO-HNNXBMFYSA-N 385.451 4.372 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CC1(N2Cc3ccccc3C2=O)CCOCC1 1565524156 CKIUEJPSIVHJLU-UHFFFAOYSA-N 398.890 4.182 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2ccc(C)cc2[nH]1 33063991 OPEVDEWYQBSRND-UHFFFAOYSA-N 382.485 4.107 0 40 GIAB Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(NC[C@@H]2CCCO2)n1 40556438 XQDSGYVVXFYFJN-NSHDSACASA-N 380.539 4.151 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224192383 VDOHZTNFVNINND-OAQYLSRUSA-N 380.532 4.341 0 40 GIAB COc1cc(NC(=O)C2(c3ccccc3)CCOCC2)c(OC)cc1Cl 41765699 HLNROJRHOHLEQS-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccccc1 224364943 QABOYGPNFGQBFD-UHFFFAOYSA-N 390.439 4.016 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3cccc(C)c3C)CC2)cc1 223948344 UZXVQVXMXJVEJH-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 225596053 RIGYQZYGTOVKFZ-KFFSVUERSA-N 384.564 4.178 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223041118 XLPIILATABQOAD-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2c(C)cccc2C)cc1 224005891 IMDKNVBQKSJPNW-ZHZULCJRSA-N 390.439 4.315 0 40 GIAB CCCOCc1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ccc1OCC 224708012 VFAIMEGJLCXCML-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB COc1ccccc1OCc1nn2c(-c3cc4ccccc4o3)nnc2s1 96193911 GLDALOFIOBGDTI-UHFFFAOYSA-N 378.413 4.187 0 40 GIAB CCCCOc1ccc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1 238855344 JWLZOUQWWBWEQM-QFIPXVFZSA-N 378.516 4.138 0 40 GIAB O=C(c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1)N1CCCCO1 96037801 APKDDOSLENXSFE-UHFFFAOYSA-N 375.384 4.317 0 40 GIAB CNc1cc([C@@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)ccn1 257238956 HNFXFGFRAWQSEZ-NRFANRHFSA-N 378.520 4.087 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H]3CCCN(c4ccccc4)C3=O)n2)cc1 1164600236 XYLNBIRNGKBTBU-GOSISDBHSA-N 378.501 4.322 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@](O)(c1ccsc1)c1ccco1 390826810 CAOYGMASHWWACQ-GOSISDBHSA-N 392.864 4.061 0 40 GIAB Cc1noc(C)c1CN1CC[C@]12CCCN(C(=O)c1ccc3ccccc3c1)C2 585102276 WASCXWRRCZLYOJ-DEOSSOPVSA-N 389.499 4.325 0 40 GIAB CC(C)[C@H](NC(=O)COc1ccccc1Cl)c1ccc2c(c1)OCCCO2 5453039 ATTIFJMPPRPDQS-NRFANRHFSA-N 389.879 4.394 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)Cc2cccs2)c2ccccc2)c1 11297990 NLALMWRUQIVOOA-FQEVSTJZSA-N 381.453 4.222 0 40 GIAB CC(=O)N1c2ccc(NC(=O)c3nc(-c4ccc(F)cc4)oc3C)cc2C[C@H]1C 12204666 ZMWXNFDRMGPQCN-GFCCVEGCSA-N 393.418 4.339 0 40 GIAB C[C@@H]1CCc2nc3ccccc3c(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c2C1 13008756 NCECPPQPPTUDPH-OAHLLOKOSA-N 387.483 4.314 0 40 GIAB COc1cc2c(cc1OC)[C@H](O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2 13744604 UGTUAFCYSWJIHS-GBXCKJPGSA-N 381.516 4.212 0 40 GIAB in-vitro O=C(NCCCc1ccc(F)cc1)c1cc(C2CCOCC2)c2cnccc2n1 19333634 ADXVZLWRTKJTCH-UHFFFAOYSA-N 393.462 4.026 0 40 GIAB NC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2ccccc2)CC1 19700474 MACHFIPYZFNUSF-UHFFFAOYSA-N 385.511 4.059 0 40 GIAB CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S 8325769 VCBXBURSGYHKAN-OTXQMUPVSA-N 376.286 4.058 0 40 GIAB CC(C)(C)c1nc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cs1 29699068 WUBKMTQJDHUSPR-UHFFFAOYSA-N 384.471 4.177 0 40 GIAB CC(C)N(C)Cc1ccccc1CNC(=O)c1cc(F)ccc1Br 32925021 VXBVQURDQVCIHR-UHFFFAOYSA-N 393.300 4.358 0 40 GIAB Cc1cc(OCC2(O)CCN(Cc3ccc(O)cc3)CC2)cc(C)c1Cl 2037926458 MVBUTXRTDGTIBQ-UHFFFAOYSA-N 375.896 4.068 0 40 GIAB Cn1ccnc1Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 847490 CPJIDUAWWYJDFZ-UHFFFAOYSA-N 375.461 4.244 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 4167531 BFWWZERRIGOUHV-UHFFFAOYSA-N 375.450 4.084 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2ccc(Cl)cc2)C(=S)N1 4372257 NEUOQDOJIWUAGZ-DNVCBOLYSA-N 388.876 4.061 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(C)cc2)cc1OC 4854547 AUCOZKUUCLOWHR-QFIPXVFZSA-N 391.471 4.451 0 40 GIAB CCOc1ccc(NC(=S)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 4905534 RQFFKARCLKUEBO-UHFFFAOYSA-N 383.517 4.413 0 40 GIAB Cc1ccc(SCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 5191215 RDTRLDOBVOYNIJ-ZDUSSCGKSA-N 388.558 4.401 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(OC)cc2)cc1 5256172 HJLYRPSVBFQBJG-NRFANRHFSA-N 377.444 4.142 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1 8959729 KQDSROQYVHVALL-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1c(F)cccc1F 9036329 XGBNUUKIZINVEE-UHFFFAOYSA-N 382.366 4.009 0 40 GIAB COc1ccccc1Cn1ccnc1SCC(=O)Nc1cccc(C)c1C 15825587 MUQBYNLDLTWOPK-UHFFFAOYSA-N 381.501 4.288 0 40 GIAB Cc1ccc(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1F 16839920 PMLUMNWANKRFMC-UHFFFAOYSA-N 388.398 4.396 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)c2ccc(OC(F)(F)F)cc2)c2ccco2)n1 575614189 PCHCRZZNGZLDRS-MRXNPFEDSA-N 393.365 4.011 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccc(OC)cc1 103591693 OAVDKGQUXLCHHX-LJQANCHMSA-N 375.424 4.402 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20038278 KPAXPVNZMXUBLJ-DHZHZOJOSA-N 387.483 4.121 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c1OC 40284569 BDZCFRVCWZRDHA-HNNXBMFYSA-N 385.370 4.291 0 40 GIAB CCOc1ccccc1-c1noc(CSCC(=O)N(C)c2ccccc2)n1 31419232 RCXLKUXURYOXTO-UHFFFAOYSA-N 383.473 4.032 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCCN1CCCCC1 101489997 BDNLUVYZRWCVLO-FDCMFXBMSA-N 384.358 4.140 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)c2cccnc12 32760444 JYXSCVPUWCUIID-OAHLLOKOSA-N 379.485 4.096 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](C)[C@H]3CCCO3)cccc2c1=O 32778213 FARKSHHKUKGEQA-HNAYVOBHSA-N 377.440 4.066 0 40 GIAB C[C@@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1Cl 32863018 VNQFDMPOTYLPAY-OAHLLOKOSA-N 385.895 4.005 0 40 GIAB O=C(CN1CCCc2ccccc21)Nc1c(F)cc(F)cc1Br 32855952 YJMLNUJKEFDLAY-UHFFFAOYSA-N 381.220 4.119 0 40 GIAB COC(=O)c1occc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 32854060 HZQBVOTUVLVCKJ-SFHVURJKSA-N 382.803 4.491 0 40 GIAB C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1nc2ccccc2[nH]1 32879646 MIBRSVVJTAJDQW-LBPRGKRZSA-N 396.397 4.306 0 40 GIAB CCc1cc2c(SCC(=O)Nc3ccc(OC)cc3OC)ncnc2s1 2622737 NIKVCGSVPOJTBO-UHFFFAOYSA-N 389.502 4.002 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc2ccccc2c1 2644253 BZACYSQEIFITOX-UHFFFAOYSA-N 390.468 4.160 0 40 GIAB O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 1362838 OVDITOBSSBFBGX-UHFFFAOYSA-N 375.447 4.405 0 40 GIAB aggregator CCN(CC)CCCN[C@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 1708588 JBAYWFJJBDOWFT-MRXNPFEDSA-N 397.774 4.437 0 40 GIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1COc2ccccc2O1 32903939 RUFIQSSUIIWOQL-HJOSBOBLSA-N 397.474 4.240 0 40 GIAB CCc1ccc(OCc2cccc(C(=O)NCc3c(C)nn(C)c3C)c2)cc1 2754204 JFSVVAWYQYNFIM-UHFFFAOYSA-N 377.488 4.108 0 40 GIAB Cc1ccc(-n2cccc2C(=S)N=P(N(C)C)(N(C)C)N(C)C)cc1 4057979 DVVUMRAOPIVJBY-UHFFFAOYSA-N 377.498 4.092 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 4888643 VEFZYBJQQILIAW-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB Cc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1C 6477892 OXHZBSWNPWJZTC-UHFFFAOYSA-N 377.473 4.339 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCc1cccs1 7362277 AGURIJVKYRQRSC-CQSZACIVSA-N 398.557 4.062 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSCc2cccc(Cl)c2)c1 8355873 UABFENDHCOTFCA-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB Cc1cc(/C=N/NCc2ccccc2Cl)c(C)n1-c1ccc(CC(=O)O)cc1 8811721 APXDCALEHLFZEG-AFUMVMLFSA-N 395.890 4.498 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2NC1=O 8959849 UGECNCMFHDRXRM-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1N1CCCCCC1 22829320 AVVJBQAJXYVMFF-UHFFFAOYSA-N 395.528 4.144 0 40 GIAB CCOc1cc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1O 59459453 AINXKAJXWYDLJH-MRXNPFEDSA-N 399.497 4.227 0 40 GIAB Cn1/c(=N\C(=O)c2cc(Br)ccc2Cl)sc2ccccc21 103040127 VJHDFAQJDDXPNY-OBGWFSINSA-N 381.682 4.397 0 40 GIAB O=C(NCCSC1CCCC1)Nc1ccc(C(=O)NC2CC2)c(Cl)c1 47589342 FRMNDDVWVLOFNE-UHFFFAOYSA-N 381.929 4.030 0 40 GIAB O=C1Nc2ccccc2[C@]12CCN[C@@H]2c1ccc(OCc2ccc(F)cc2)cc1 61720465 UPEDLYRJCFFGER-VWNXMTODSA-N 388.442 4.329 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3Cl)C[C@H]21 1300849 GJSIOAPYXAYQNJ-LJQANCHMSA-N 397.906 4.314 0 40 GIAB CCCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)ccc1Cl 12548544 PJFQYRMFEDOASJ-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 12538513 ZMAFOGHSZBPQDQ-UHFFFAOYSA-N 376.441 4.274 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 12561578 CFGRDTMXFPCSRF-NSHDSACASA-N 392.286 4.342 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nc(C)nc2sc3c(c12)CCC3 3254825 KYRHVXNFBXVODW-UHFFFAOYSA-N 375.563 4.229 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 26928006 STBGZTGHPKYCMY-INIZCTEOSA-N 396.446 4.074 0 40 GIAB CN1C(=O)CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1 20720627 CFEUXJMMNAUTEI-FUHWJXTLSA-N 376.378 4.254 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3c[nH]ccc3=O)cc12 58393574 YOVVKNHINHRUHR-UHFFFAOYSA-N 398.875 4.049 0 40 GIAB O=c1[nH]c(Nc2ccc(Cl)cc2Cl)nc2nccc(-c3cccnc3)c12 36357664 WZDQCISMLGFOMB-UHFFFAOYSA-N 384.226 4.431 0 40 GIAB Cc1nc(C2(NC(=O)CCCOc3ccc(Cl)c(C)c3)CCCCC2)no1 29058250 BIDBYUQKGMGIOA-UHFFFAOYSA-N 391.899 4.475 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NCc3cccnc3OC3CCCC3)cc2c1 48312307 JWVIOJALEJVCNZ-UHFFFAOYSA-N 375.472 4.498 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCc1nc(-c2ccncc2)no1 12818561 FUIFHPMPZUCEES-UHFFFAOYSA-N 384.867 4.481 0 40 GIAB COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1OC 12816484 MILARQKVGPNGBV-UHFFFAOYSA-N 391.349 4.161 0 40 GIAB Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1Cc1ccco1 12816992 GQRIPNRFGOAPRY-UHFFFAOYSA-N 391.515 4.141 0 40 GIAB Cc1cccc(-n2c(SCC(=O)NC3CC3)nnc2-c2ccc(Cl)cc2)c1 3483345 HFBHPDUYNAPKDG-UHFFFAOYSA-N 398.919 4.267 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nc(C)cs1 3413684 BXFUEWWVLBTOCU-UHFFFAOYSA-N 382.532 4.298 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccccc1OCC(F)(F)F 12996715 IPOBVPPRCSIHNL-AWEZNQCLSA-N 392.377 4.157 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1OC[C@H]1CCCO1 12941637 XFBYFKRETRQFAW-OAHLLOKOSA-N 381.350 4.395 0 40 GIAB CCNc1c(NC(=O)c2ccccc2Br)c(=O)oc2ccccc12 28048987 NMRXGVZZPZRWBI-UHFFFAOYSA-N 387.233 4.240 0 40 GIAB COc1c2c(cc3c1[C@H](C[C@H](O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 4029516 OVAVSXLWDUCRCT-PMACEKPBSA-N 397.515 4.275 0 40 GIAB biogenic CC1=C2C[C@@H]3[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 4073753 KBTBNOMZBUOFBK-CSRISIOMSA-N 397.559 4.499 0 40 GIAB biogenic S=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CCCC1 408979756 SBDATNCYEMEURF-UHFFFAOYSA-N 388.500 4.413 0 40 GIAB COc1ccc(-c2noc(CSc3nc4ccc(C)cc4[nH]3)n2)c(OC)c1 6408029 MUDLIHNYGZHOKE-UHFFFAOYSA-N 382.445 4.231 0 40 GIAB CCn1nnc2cc(C(=O)N(C3=N[C@H](C)CS3)c3ccc(Cl)cc3)ccc21 6583348 KFWPNCVRFFIWKZ-GFCCVEGCSA-N 399.907 4.243 0 40 GIAB COc1cccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1OC 408977104 VCZPGYGNIOSWLJ-INIZCTEOSA-N 399.497 4.140 0 40 GIAB CC(=O)N(C)Cc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1 4943208 RAJJTKZSCKMWSY-UHFFFAOYSA-N 385.895 4.446 0 40 GIAB CCc1nnsc1C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 4941908 HKUZKMLJANPKLE-UHFFFAOYSA-N 395.415 4.469 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl 7381470 XLKTWAPKGZYXAV-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCCC2)o1 15860450 AXVVXLAIOSPRHW-INIZCTEOSA-N 385.489 4.262 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1 8190897 PHTAWRVUCMDCQM-UHFFFAOYSA-N 380.425 4.259 0 40 GIAB Cc1nc(-c2cccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)c2)cs1 9335686 HIQZQXIWOHUYAX-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9516360 DEABSRSWNQZTCP-UHFFFAOYSA-N 379.382 4.165 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(Cl)c1C 9646320 GXLMJNAFOXZKLR-UHFFFAOYSA-N 395.889 4.451 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)n2)c1 95482251 JBDPVLJOEIMNJC-INIZCTEOSA-N 393.487 4.426 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(NC3CCN(CC4CCCC4)CC3)nc2)C1 95958809 BHSVIPQUSSTWKW-SFHVURJKSA-N 384.568 4.020 0 40 GIAB CC(C)Cn1cc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)c(C(F)F)n1 89856709 MJHLJWNDIHOAPZ-INIZCTEOSA-N 393.434 4.287 0 40 GIAB Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1 20120955 WHKCLFHZCJQUQG-QHCPKHFHSA-N 399.473 4.008 0 40 GIAB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)N(C)C1=S 409038919 PWJQFOXZXAZMGM-YBEGLDIGSA-N 390.867 4.088 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2cc(C)c(Br)c(C)c2)cc1 216281429 VOTAJCGVLCSPAA-AWEZNQCLSA-N 392.293 4.331 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1cccc(C)c1C 219310582 DAEKQYWVEMMLDP-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB CCOCCCNc1ncc(-c2ccc3c(c2)OCO3)c(-c2cccs2)n1 72340387 WOZGCEFRTYKDBF-UHFFFAOYSA-N 383.473 4.439 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 218975211 RPYMQBSZHASGOB-CQSZACIVSA-N 385.851 4.124 0 40 GIAB O=C(NCc1cccs1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 70635543 ICGNMDXVMBOGQB-UHFFFAOYSA-N 386.452 4.026 0 40 GIAB COc1ccc([C@@H](C)NCC(=O)N(Cc2ccccc2)Cc2ccco2)cc1F 49581227 KCTMYLRTAHHTAH-QGZVFWFLSA-N 396.462 4.307 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224837087 VGMGDXNZDJELQV-JOCHJYFZSA-N 384.495 4.285 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSCc3ccc(C)cc3)s2)cc1 223114450 LFJRJTFKVKRASU-UHFFFAOYSA-N 385.514 4.394 0 40 GIAB O[C@H]1[C@@H](Cc2ccc(OC(F)F)cc2)SC(=S)N1Cc1ccccc1 225392976 GIQPGEWJDFGHGH-CVEARBPZSA-N 381.469 4.051 0 40 GIAB CSc1nnc(NC(=O)CSCc2ccc(Cl)cc2Cl)s1 222859462 ZBOOQORQFUQZBP-UHFFFAOYSA-N 380.347 4.439 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N[C@@H]3COc4ccccc43)cc12 195738758 MHYGTDUWXRNSFL-GOSISDBHSA-N 389.480 4.318 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1C 225791158 XPQLFAMPQJWRLF-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223660243 ONIUVFDONWVKQH-UHFFFAOYSA-N 381.881 4.253 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 222967889 QNBMFOGTNVUURO-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1 223645072 RNWQXLQMABALIS-UHFFFAOYSA-N 385.467 4.202 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nn2c(-c3ccc(F)c(Cl)c3)nnc2s1 41076564 LZAFZDWISMASHC-RMKNXTFCSA-N 399.838 4.297 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)c1 40268240 DFGBEETXXHHNCE-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CSCc1ccccc1 96234437 DVJOTFYYTZZDHJ-UHFFFAOYSA-N 387.892 4.282 0 40 GIAB Cc1nc(CO[C@H]2CCOC3(C2)CN(Cc2ccccc2Cl)C3)cs1 247997366 AMZYDTXRZJFKNR-KRWDZBQOSA-N 378.925 4.055 0 40 GIAB Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCCc1c[nH]c2cc(Cl)ccc12 678778505 OAZPRBWTNDJKAX-SFHVURJKSA-N 385.899 4.250 0 40 GIAB Cc1ccncc1CN(C)C(=O)C1(c2cccc(OC(F)(F)F)c2)CCC1 655044893 RQFBBVOEGQKKFA-UHFFFAOYSA-N 378.394 4.369 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)N(C)C 12137206 ZTLSHAQBVFFTEV-NSHDSACASA-N 381.259 4.101 0 40 GIAB O=C(CN1CCC(Cc2ccccc2)CC1)N1CCS[C@@H]1c1ccccc1F 14014749 IPFGMDPNIQTVEK-HSZRJFAPSA-N 398.547 4.354 0 40 GIAB CC(=O)N1N=C(c2ccc(F)cc2)Sc2c1nc(-c1ccccc1)n2C(C)=O 16777590 APGSNWPAESRROZ-UHFFFAOYSA-N 394.431 4.170 0 40 GIAB COc1c(C)cccc1CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1CCCN2C(C)=O 19236009 DGDGGIXMAONOLA-DNVJHFABSA-N 396.506 4.122 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)n2)c1 19659688 DIGOKINLDWDHAI-GOSISDBHSA-N 391.471 4.396 0 40 GIAB CN1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C(=O)Cc1ccccn1 19711719 FVKATICCNQPMHE-FIXSFTCYSA-N 377.532 4.231 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3ccc(-c4ccc(Cl)s4)nc3)C2)n1 571544029 CJRYZMVPDJPTMT-LLVKDONJSA-N 389.868 4.176 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1ccccc1OC(F)F 10114457 UFJJUIZLQNQMCT-UHFFFAOYSA-N 380.441 4.306 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(C(F)(F)F)nc1O 32908660 MONFMLRCDCMVNS-UHFFFAOYSA-N 378.272 4.097 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1 4077303 ZVPJFDOPQOCHMX-UHFFFAOYSA-N 399.903 4.462 0 40 GIAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Cl 4262986 XEWYRHTXKCOQIN-GOSISDBHSA-N 385.851 4.005 0 40 GIAB COc1ccc(-c2cnc(SCCNC(=O)c3ccc(Cl)cc3)[nH]2)cc1 4315468 ZRVZTRIUYAVWNP-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)cc1 5136139 RGCYUQCIJUKKKY-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 5440070 BRHDNBFASGBOLS-UHFFFAOYSA-N 393.270 4.446 0 40 GIAB C[C@@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc2ccccc12 25806089 GBHSVOLKXXLUFJ-ZHRRBRCNSA-N 388.467 4.448 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2ccc(C3SCCS3)cc2)cc1 30210871 ZIDYSUWIGOZTMD-UHFFFAOYSA-N 387.526 4.224 0 40 GIAB CN(CCCNC(=O)CCc1ccc(-c2ccccc2)[nH]1)Cc1ccccc1 40156775 RZMFIMDWBBJWRN-UHFFFAOYSA-N 375.516 4.253 0 40 GIAB O=C(Nc1ccc(-n2cccn2)cc1)c1cccc(OCc2cscn2)c1 31213695 OBGPVTHCEDZWKU-UHFFFAOYSA-N 376.441 4.160 0 40 GIAB Cc1ccsc1C(=O)N(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 31247188 JILYOJAFRZRPIB-UHFFFAOYSA-N 396.434 4.153 0 40 GIAB CCOc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20325895 DEHRRQBLNUAISE-UHFFFAOYSA-N 384.505 4.090 0 40 GIAB C[C@@H](NC(=O)CSc1cc(Cl)ccc1Cl)[C@@H](O)c1ccc(O)cc1 32721095 INGFDSZKLLNVEX-BMLIUANNSA-N 386.300 4.029 0 40 GIAB c1ccc(-c2nnc3n2[C@@H](CSc2ncnc4ccsc24)CS3)cc1 32777253 XCOFDQIVQSQQNE-LBPRGKRZSA-N 383.527 4.389 0 40 GIAB CCN(CC)C(=O)CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12 1358681 AFKUFQKMYQVVPB-UHFFFAOYSA-N 392.937 4.367 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 1362596 JXAGQDBBFSEDPK-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB CCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1 1370491 MDTBONVCLDKIBB-VXKWHMMOSA-N 378.516 4.401 0 40 GIAB CC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1 1381305 GQKVVHOGDUZLQB-LLVKDONJSA-N 393.317 4.009 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1cccnc1 1506727 LEFIFPFCLHWOQJ-UHFFFAOYSA-N 396.244 4.349 0 40 GIAB O=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1c(Cl)cccc1Cl 3027585 OCQUMFCNDQTVEU-UHFFFAOYSA-N 383.258 4.028 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncccn1 3315603 JBXUOOHSEIAEDN-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB Cc1sc(NC(=O)c2ccc3c(c2)NC(=O)CS3)nc1-c1ccccc1 3349274 XCRYYSFDKIEYJM-UHFFFAOYSA-N 381.482 4.415 0 40 GIAB Cn1c(SCCCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3 3448845 BDOZOQFHMOHCKK-UHFFFAOYSA-N 384.526 4.239 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1C 3495865 KNYBSOOZSKVVEF-UHFFFAOYSA-N 392.484 4.313 0 40 GIAB COc1ccc(-c2nnc(SCC(C)=O)n2C2CCCCC2)cc1OC 3506467 LRMLBABGAFXDHR-UHFFFAOYSA-N 375.494 4.149 0 40 GIAB CC(C)(C)CC(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3515556 PZVCSRBAJNVUHH-UHFFFAOYSA-N 387.863 4.489 0 40 GIAB CCOC(=O)c1nn(-c2ccccc2)c(=N)c(-c2nc3ccccc3s2)c1C 3849127 VJHUJEOHFGGZTL-UHFFFAOYSA-N 390.468 4.114 0 40 GIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)cc1 4033027 RWHKSQNYYUOAGZ-UHFFFAOYSA-N 393.244 4.411 0 40 GIAB COc1ccc2nc(N3CCN(c4nc5ccccc5s4)CC3)sc2c1 4137860 GNPKRAHUVSPNFI-UHFFFAOYSA-N 382.514 4.241 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N(c2ccccc2)C(C)C)cc1 5093819 MREUDPZNKHXUNS-UHFFFAOYSA-N 381.501 4.415 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1 5213067 HMVLWJCUNANJIU-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1ccc(Br)cc1 5261060 LDROQJNBQHGHJZ-YVNCXZRQSA-N 383.289 4.086 0 40 GIAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)SC(Nc2ccc(Cl)cc2)=N1 5892247 VFINSYBSTDPCOV-CQSZACIVSA-N 394.283 4.432 0 40 GIAB O=C(CSc1nc(-c2ccncc2)n[nH]1)N(c1ccccc1)C1CCCCC1 6589367 SLCKAEVYRBLDCW-UHFFFAOYSA-N 393.516 4.325 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCC)c1 6752953 HYDOSRQTYVGELA-NRFANRHFSA-N 377.444 4.136 0 40 GIAB Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(F)cc3)n2)cc1 6804371 CLZJXVJSSQBWLL-UHFFFAOYSA-N 381.436 4.366 0 40 GIAB O=C(COC(=O)CSCc1ccc(F)cc1)Nc1ccc2ccccc2c1 6886051 UFLYHEFCIYMUDW-UHFFFAOYSA-N 383.444 4.394 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 6945649 NGKKZNILSXEUHD-HXOBKFHXSA-N 396.556 4.422 0 40 GIAB CCN(CC(=O)Nc1ccccc1OC)Cc1csc(-c2ccsc2)n1 7361171 YRSPAZGOXJBTSP-UHFFFAOYSA-N 387.530 4.341 0 40 GIAB COc1ccccc1CCNC(=O)Cc1sc(C)nc1-c1ccc(F)cc1 7985880 NJFKUDYWBRNTNV-UHFFFAOYSA-N 384.476 4.168 0 40 GIAB Cc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F 8416331 IVHDDISXNSZSME-MFKMUULPSA-N 394.426 4.035 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2F)n2ncnc2N1 8610014 ZHOBJZQPZWTOIU-GOSISDBHSA-N 397.841 4.307 0 40 GIAB CC[C@@H](C(=O)Nc1cccc2cccnc12)n1nnc(-c2ccc(Cl)cc2)n1 8735577 CYCDBRYQACXTAY-KRWDZBQOSA-N 392.850 4.132 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(c2nc3ccccc3o2)CC1 8920696 QUMMUZCRMOGHPH-UHFFFAOYSA-N 379.504 4.129 0 40 GIAB Cc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)sc2c1 9582189 XJPFRAOKMJZXDN-OAHLLOKOSA-N 379.485 4.213 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccco1 9835243 JLXBWDFNOIQCRI-LJQANCHMSA-N 375.428 4.121 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 10306469 RGOIPVGCNANBKQ-UHFFFAOYSA-N 391.862 4.188 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 11246725 HHJWYVQCKUXBGI-UHFFFAOYSA-N 399.406 4.427 0 40 GIAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1 12188204 PUVUHEOLXGCRKC-HXUWFJFHSA-N 390.483 4.337 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(Cc4cccs4)CC3)ccc2c1 12567335 WFIOSUJODOMWGC-QGZVFWFLSA-N 394.540 4.358 0 40 GIAB C[C@@H](NC(=O)N(C)CC(=O)Nc1cccc2ccccc12)c1ccc(F)c(F)c1 12767938 LHXLONARVBOLIW-CQSZACIVSA-N 397.425 4.459 0 40 GIAB Cc1c(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)oc2ccccc12 12854033 JGBBISTXCZXTGI-GFCCVEGCSA-N 389.502 4.159 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1OC 12900963 QLJFDIFWIBKIJJ-KRWDZBQOSA-N 394.423 4.442 0 40 GIAB biogenic COc1ccc(-c2nc(C(=O)N[C@H](C)c3cc(OC)ccc3OC)cs2)cc1 12998907 GOLXLIQCTQGKGT-CYBMUJFWSA-N 398.484 4.327 0 40 GIAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1 13126017 RFQYUDBIZBPLKN-UHFFFAOYSA-N 391.452 4.267 0 40 GIAB Cc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1 13471181 LVJXAASFBSYIIX-UHFFFAOYSA-N 382.514 4.442 0 40 GIAB aggregator COc1ccc(-c2cc3nc4c(c(N5C[C@@H](C)C[C@@H](C)C5)n3n2)CCC4)cc1 13562644 HMRYWIDYNFHTOD-IYBDPMFKSA-N 376.504 4.376 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1 13696928 XQPKFWHVKHDVFY-UHFFFAOYSA-N 398.528 4.084 0 40 GIAB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccs2)cc1 13748052 KTLAQZULAYWUBO-UHFFFAOYSA-N 390.464 4.445 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14002902 ZOXQXVIZXQUHTA-GOSISDBHSA-N 380.488 4.417 0 40 GIAB C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1 16020908 ZCIANBMIIIQQAK-OXQOHEQNSA-N 380.488 4.226 0 40 GIAB COc1ccc2nc(S[C@H](C(=O)Nc3cc(C)on3)c3ccccc3)[nH]c2c1 16804636 GEIBPIXVGBKOKK-SFHVURJKSA-N 394.456 4.340 0 40 GIAB O=C(Cn1cc(-c2ccc(Cl)cc2)[n+]2c1CCC2)Nc1ccccc1Cl 16994205 AOMWDOIVOWVVDD-UHFFFAOYSA-O 387.290 4.334 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)CC(C)(C)C)Cc1ccccc1O2 19016254 FSVBQVUZQSUKLY-UHFFFAOYSA-N 386.536 4.004 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@@H](Cc1cccs1)c1ccccn1 19119052 QZFVTIQCPSISMP-BBRMVZONSA-N 390.459 4.247 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2ccc(N3CCCC3=O)cc2)o1 19216474 XWLHZEWPYKATEO-UHFFFAOYSA-N 392.503 4.004 0 40 GIAB COc1cccc([C@@H]2N[C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)c1 19237839 MIXHSJMJADGQRA-RDPSFJRHSA-N 390.483 4.392 0 40 GIAB CC(C)c1ncc(CN(C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)cn1 19453910 AHGPZNTZGLNDGD-UHFFFAOYSA-N 394.563 4.238 0 40 GIAB COc1ccc(CN2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)cc1 19584032 WDARABSUWMWKDR-UHFFFAOYSA-N 380.532 4.333 0 40 GIAB CCCc1c(-c2ccccc2)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O 19819594 DAKADFNMVVDGGM-UHFFFAOYSA-N 398.488 4.075 0 40 GIAB CCc1ccc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1 20411835 JTDJGGKNDOFQDA-UHFFFAOYSA-N 398.484 4.441 0 40 GIAB Cn1cc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)c2cc(F)ccc21 22236519 YFFIHTMTUXWZKV-UHFFFAOYSA-N 386.426 4.197 0 40 GIAB CCc1nc2sc([C@@H](c3ccccc3)N3CCc4ccccc4C3)c(O)n2n1 22855043 FDSZWOQYRPXRQA-LJQANCHMSA-N 390.512 4.207 0 40 GIAB Cc1cc(C(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)c(C)s1 23055013 WYNSBCYUJNSESG-UHFFFAOYSA-N 381.482 4.187 0 40 GIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 23763739 BOOMCVKVNYQDQI-ZDUSSCGKSA-N 394.849 4.348 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)N[C@@H]2CCSc3ccc(F)cc32)c1 26315229 SZIZUZCCDVFYMU-KPZWWZAWSA-N 387.480 4.381 0 40 GIAB C[C@H](c1nc(-c2cccs2)no1)N1CCC(C(=O)Nc2ccccc2)CC1 26923883 LZKIGDVRTFWXAF-CQSZACIVSA-N 382.489 4.210 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C 27664667 VPNDKLMBQVPYDQ-UHFFFAOYSA-N 387.823 4.033 0 40 GIAB CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 28232599 ZOIBXEXPLPFKLJ-UHFFFAOYSA-N 392.249 4.319 0 40 GIAB COP(=O)(OC)[C@@H](/C=C(\Cl)c1ccc(Br)cc1)N(C)C 34856652 YVEJBTKPGUBQGI-SUIFULHWSA-N 382.622 4.402 0 40 GIAB COCCNC(=O)c1cc(-c2cccs2)nc2onc(-c3ccc(C)cc3)c12 36618500 CJABEFCALBWUGF-UHFFFAOYSA-N 393.468 4.303 0 40 GIAB Cc1cccc(Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1 36676898 QVVBMUZXHPRVBB-UHFFFAOYSA-N 395.513 4.199 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCc1cc(-c2ccc(F)cc2F)on1 38748130 VTYOJKIYPBMAFR-UHFFFAOYSA-N 394.377 4.468 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40105534 POEUPSKUFVLKQP-CRAIPNDOSA-N 385.464 4.249 0 40 GIAB COc1cc(C)c([C@H](C)NC(=O)c2cc(F)ccc2Br)cc1OC 40108838 QTUFCIDSNDQTDM-NSHDSACASA-N 396.256 4.405 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1 40131027 DRRXUPOBVNZDEE-UHFFFAOYSA-N 388.452 4.027 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2ccccc2OC)c1 40286952 JCDIBVSSOVHRFP-HNNXBMFYSA-N 379.416 4.022 0 40 GIAB O=C(CCc1ccccc1)Nc1nn2c(-c3ccc(Cl)cc3)nnc2s1 41076517 OGHZEFOMQXPULA-UHFFFAOYSA-N 383.864 4.078 0 40 GIAB Cc1cc(C(C)(C)C)ccc1O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 42783104 ZDYUHLGPGXKXBH-HOTGVXAUSA-N 377.481 4.134 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCCCc3ccccc32)CC1 48354506 BPEBQFLBADRXGF-UHFFFAOYSA-N 398.453 4.187 0 40 GIAB CCCCC(=O)NC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 48523248 ALSVPUICYZDXPS-UHFFFAOYSA-N 378.516 4.116 0 40 GIAB O=C(CSCc1ccccc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 49363027 QQWVTKPYDOVDQI-UHFFFAOYSA-N 399.541 4.438 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ncnc3sc4c(c23)CCC4)C2CC2)o1 53415092 PPCKWGSYTDRUIC-UHFFFAOYSA-N 399.541 4.365 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)CCCn2cnc3ccccc3c2=O)cc1C 58011358 NWGVSFMALXMZSL-QFIPXVFZSA-N 389.499 4.157 0 40 GIAB O=C(NCCc1cccc2cccnc12)NC1CCN(CC2CCCCC2)CC1 58377713 QFXBEKVWTWUIHZ-UHFFFAOYSA-N 394.563 4.121 0 40 GIAB C[C@H](C(=O)N(C)C1CCCCC1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 58593277 HJAOQLUMEQJXOJ-GFCCVEGCSA-N 392.348 4.088 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C 60195309 ZBNBANUJOGWVBT-GOEBONIOSA-N 396.915 4.013 0 40 GIAB COC(=O)/C=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 62715615 KVTPKDJDYFIDOJ-BQYQJAHWSA-N 395.224 4.362 0 40 GIAB COc1ccc(CCCNC(=O)COc2cc(C)ccc2C(C)C)cc1OC 65086579 NTSIYYVROVGHMH-UHFFFAOYSA-N 385.504 4.263 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)C1 70461374 LSYPJZFEDHMVLR-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB Cc1cccc(NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)c1 71328222 JSORQDXRGWCUMP-UHFFFAOYSA-N 388.471 4.432 0 40 GIAB Cc1nccc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)n1 84290723 WDZYQGLIARUIFN-UHFFFAOYSA-N 383.498 4.270 0 40 GIAB CN(C)c1ncccc1C(=O)N(C)c1nc2c(s1)C[C@H](c1ccccc1)CC2 95958548 VDUDRDWPVBMVOK-MRXNPFEDSA-N 392.528 4.153 0 40 GIAB CCCOc1c(Cl)cc(/C=C/C(=O)NC[C@H]2CCO[C@H](C)C2)cc1OC 95983316 MVWKLGVFKWEFPX-CKAOXQASSA-N 381.900 4.082 0 40 GIAB CCc1cccc(NC(=O)N2CC[C@]3(C[C@H]3C(=O)Nc3cccc(F)c3)C2)c1 96227280 PGDJIFZZRJJXMP-UGKGYDQZSA-N 381.451 4.271 0 40 GIAB Cc1cc(N[C@@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)ncn1 97009751 UWGMWTVHHCXNKK-IBGZPJMESA-N 387.892 4.043 0 40 GIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1C=C[C@H]2C1 100390857 APHRIKPQAZBISP-SLUIBLPYSA-N 379.843 4.231 0 40 GIAB Cc1cc(-c2cnc(C3CC3)nc2[C@H]2CC[C@H](CNC(=O)C(C)C)CC2)on1 100743915 DBBYYVIUIBWGIR-IYBDPMFKSA-N 382.508 4.363 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C2 100946944 QEYUYXDBMGXISD-MGPLVRAMSA-N 376.305 4.131 0 40 GIAB CC(C)Oc1ccc(Br)cc1C(=O)CC(=O)c1ccccc1O 113704318 ZKRVOCKYFIZVQR-UHFFFAOYSA-N 377.234 4.398 0 40 GIAB O=C(NC[C@@H](O)c1cccc2ccccc12)c1cc(Br)cs1 206701362 LMBBZJGOQRCXMX-OAHLLOKOSA-N 376.275 4.127 0 40 GIAB CCCCCNc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)O 217612870 VQIGYUMMKLJCHB-OAHLLOKOSA-N 390.505 4.026 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1ccc(C)cc1C)CC(C)(C)O2 219534485 CJSYLOFEXNJXAA-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 222623257 RGPPKKKANGDWGS-XMSQKQJNSA-N 398.522 4.133 0 40 GIAB CCCSc1nnc(NC(=O)c2ccc(CN3CCCCC3)cc2)s1 223740063 CXKVZPPPNLOYJX-UHFFFAOYSA-N 376.551 4.278 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223795099 HJZKFNDEZVVDJX-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224309942 KZIUFNSBQCNWMB-KRWDZBQOSA-N 388.533 4.047 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225247000 XERHAZZQBAAMTL-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB COc1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cn1 225535717 JEHZIQOWTPNELA-UHFFFAOYSA-N 397.475 4.295 0 40 GIAB C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)CCc1ccc(C(F)(F)F)cc1 225600786 IVSXAUFDEKQHJA-CQSZACIVSA-N 377.406 4.320 0 40 GIAB COc1ccccc1C1(C(=O)NCC2(c3ccc([C@@H](C)O)s3)CCCC2)CC1 225682302 NFRDWIFRZLLACU-MRXNPFEDSA-N 399.556 4.470 0 40 GIAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC)c(C(=O)OC)c1 225823187 BUJPYZXAEVLRIZ-UHFFFAOYSA-N 379.497 4.288 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc(C3CCCCC3)cc2)cc1C(=O)O 226856824 RLIOKAWBMGGOPK-UHFFFAOYSA-N 390.457 4.209 0 40 GIAB CCCCOc1ccc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)C2)cc1 238855343 JWLZOUQWWBWEQM-JOCHJYFZSA-N 378.516 4.138 0 40 GIAB Cc1ncoc1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257212733 CERZJTIFLPMWQH-HNNXBMFYSA-N 385.851 4.235 0 40 GIAB Cc1cccnc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257214066 CKJMHYWQVMHKNU-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2cccc(Cc3c(F)cccc3F)n2)C1 257284334 PCGMUEMPXMGTFP-JOCHJYFZSA-N 394.421 4.164 0 40 GIAB CCc1n[nH]c(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)c1C 257315900 VDESZCQDTAJBCP-SFHVURJKSA-N 398.894 4.490 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)c(C)c1 408713013 GHLNOEBJQKVQQS-UHFFFAOYSA-N 375.881 4.456 0 40 GIAB COc1cccc(C(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 408713979 FKCVQQOTFZMASE-UHFFFAOYSA-N 379.460 4.315 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408812868 XKQQJRCIQNRBAD-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408998569 MFLSJRSBHMUMTP-NYVOZVTQSA-N 394.515 4.219 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O 409209250 IIKXMIFYFUNCKI-FHXOWUIVSA-N 399.468 4.226 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1cccc(F)c1 409228231 WFEYEKLMZZDZGC-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB O=C(c1cncc(F)c1)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890173993 QRUKHXGXILPFBL-UHFFFAOYSA-N 376.435 4.061 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)CO4)c(C)s2)cc1 11904298 FAIQLYXTGYFZTG-UHFFFAOYSA-N 393.468 4.034 0 40 GIAB CCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 102539434 HBHBWRAGHYNPIV-WMQCIHAUSA-N 391.467 4.327 0 40 GIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1 873861 TZSIZLLPYLIISO-UHFFFAOYSA-N 382.869 4.270 0 40 GIAB O=C1N[C@H](c2coc3ccc(Cl)cc3c2=O)Nc2sc3c(c21)CCCC3 976430 FWNNXLCZVUGLHA-KRWDZBQOSA-N 386.860 4.241 0 40 GIAB CCOC(=O)c1ccc(Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 2775216 RQQWOQHTQKUGRX-UHFFFAOYSA-N 385.423 4.115 0 40 GIAB O=C1O[C@H](C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)Cc2ccccc21 32903654 UHVSGYKEUNWQER-HNNXBMFYSA-N 399.752 4.001 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12 32913881 GXOOYSFSZOVKPC-UHFFFAOYSA-N 375.497 4.496 0 40 GIAB CN(C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)[C@@H]1CCc2ccccc21 32908503 OQVLWWHWSBIJIR-SJLPKXTDSA-N 386.904 4.289 0 40 GIAB CCOC(=O)Nc1cccc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 21820906 YLGHWMCNPOOICJ-UHFFFAOYSA-N 389.351 4.042 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1 6570264 DVWAURFDTDQAIF-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)[C@@H]1C 6586396 ANJPOAVGPAPQDL-JBYIUTFZSA-N 379.500 4.380 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccc(F)cc2)cc1 6679289 ZJUBFXCTOUIGQR-BFUOFWGJSA-N 397.475 4.492 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H]1c1cccs1 7310046 WMROWCFOZSYHHR-CYBMUJFWSA-N 377.409 4.173 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 783408 PGQMNHFIULLWFF-UHFFFAOYSA-N 395.528 4.400 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 23017774 QUQQQQMUBMUBCW-UHFFFAOYSA-N 385.445 4.009 0 40 GIAB C[C@H]1CCN(C(=O)CCNC(=O)c2ccccc2Cl)c2ccccc2S1 17525325 RCCJJZYGYRCUBA-AWEZNQCLSA-N 388.920 4.377 0 40 GIAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)c1cccnc1Sc1ccccc1 47502998 MFGBGMAODLMMMS-UHFFFAOYSA-N 391.374 4.192 0 40 GIAB COc1cc(NCc2nc(-c3ccco3)no2)ccc1NC(=O)OC(C)(C)C 55865958 CCRIDZZECNGSHH-UHFFFAOYSA-N 386.408 4.297 0 40 GIAB O=C(Nc1ccc(Oc2cccc(F)c2)cc1)c1ccc(N2CCOCC2)nc1 55949849 CFOMGWNZIQMBMT-UHFFFAOYSA-N 393.418 4.102 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 103032064 NCOWYKHETBVKAR-TVKQPGBESA-N 392.565 4.164 0 40 GIAB CC(=O)Nc1ccc(F)c(NC(=O)N(C)Cc2ccccc2C(F)(F)F)c1 44077295 RARRCISCDHTHRL-UHFFFAOYSA-N 383.345 4.467 0 40 GIAB Cc1nnnn1-c1cccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)c1 57261351 ZKGKVZCDMXRPTQ-UHFFFAOYSA-N 387.230 4.011 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1 27223296 YTRFKQKJEOWYOO-UHFFFAOYSA-N 395.425 4.402 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O)C2 101885598 UOFKHCXOCUOSKA-UCNVEGJOSA-N 397.625 4.471 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3ccc4nc(C)c(C)nc4c3)cc2F)n1 58393516 WYOGADDGGDGZAR-UHFFFAOYSA-N 389.434 4.441 0 40 GIAB Cc1cccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)c1 2253626 JTRIYTMLNBBCAN-UHFFFAOYSA-N 383.451 4.401 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(C(=O)NC2CC2)c1 12647734 ZRWOTTIXPLTPOK-UHFFFAOYSA-N 386.879 4.338 0 40 GIAB CN(Cc1ccc(Br)s1)C(=O)c1c[nH]nc1-c1ccc(F)cc1 11519294 RQAONYHZVZSWMA-UHFFFAOYSA-N 394.269 4.312 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccccc1OC[C@@H]1CCCO1 12748233 BYCUVTVAXUCESF-HNNXBMFYSA-N 376.250 4.259 0 40 GIAB C[C@@H](NC(=O)Nc1ccc2c(c1)OC(C)(C)O2)c1ccc(-n2ccnc2)cc1 48541084 DVEJJJHUEGTHAD-CQSZACIVSA-N 378.432 4.262 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CC(=O)N(c2ccccc2Cl)C1 3618111 XZLAMRFAPXOUAC-NSHDSACASA-N 382.769 4.350 0 40 GIAB O=c1c2ccccc2nc(SC/C=C/c2ccccc2)n1C[C@@H]1CCCO1 6067086 QIYBIIPGCPGDRG-HKMNZKMDSA-N 378.497 4.381 0 40 GIAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc2c(c1)CCC2 5213060 ORDAQCYVZPPMTR-UHFFFAOYSA-N 394.496 4.290 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1nnc(Cc2ccccc2)s1 6344364 FZPRLRYNJBWWPA-UHFFFAOYSA-N 388.290 4.073 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cc(Cl)c2nccn2c1 65563697 FMQAZHHRPOVVCM-UHFFFAOYSA-N 380.835 4.147 0 40 GIAB CC(=O)Nc1ccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1 5348844 ZBNDDFFCGOMRMH-UHFFFAOYSA-N 398.846 4.378 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)Cc1cccc(C(F)(F)F)c1 14188627 GHDLETITEKUNRR-UHFFFAOYSA-N 378.438 4.406 0 40 GIAB Cc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2c2ccsc2)cc1 5452192 XSJJFJQBGRNDRX-HXUWFJFHSA-N 380.444 4.317 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)N2CCCC2)c1 6670208 ZYPHUSHKGQSNFC-HSZRJFAPSA-N 391.515 4.360 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3cccc(F)c3C)c(=S)o2)cc1 409172843 LXWFWGZBLFQSSU-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB COc1ccc([C@H](CNC(=S)Nc2ccc(C(C)=O)cc2)N2CCCC2)cc1 5689791 AOCGNYUDAHXSAW-NRFANRHFSA-N 397.544 4.021 0 40 GIAB COc1ccc(-c2noc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 6816424 MJEJWZMEMPYPBM-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB COc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3ccccc3)n2)cc1 6999645 YJEBYNBJDRRYPB-GOSISDBHSA-N 395.484 4.025 0 40 GIAB Cc1ccnc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c1 5923974 HWPPDAZFCLNVJD-UHFFFAOYSA-N 387.464 4.064 0 40 GIAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2cc(C)n(C3CC3)c2C)n1 7537450 QONMYXKFQBJQFL-UHFFFAOYSA-N 396.516 4.420 0 40 GIAB O=C(c1ccco1)N1CCC(Nc2ccc(Cl)c(Br)c2)CC1 96005463 NWRXFAWCXXTLFU-UHFFFAOYSA-N 383.673 4.412 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)NCc3ccc(Cl)cc3)ccc2c1 7926557 NGIROXNWGSDOOX-UHFFFAOYSA-N 382.891 4.250 0 40 GIAB Cc1ccc(-c2c3c(nc4nc(N5CCCCC5)nc(N)c24)CCCC3=O)cc1 20673560 GTCWAEHCHALEIZ-UHFFFAOYSA-N 387.487 4.092 0 40 GIAB CCOc1ccccc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409121654 VIRISUPVOSFBNE-IBGZPJMESA-N 393.439 4.151 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ncoc2-c2cccs2)cn1)c1ccccc1 95961470 VIAOFFIXBKOLDK-UHFFFAOYSA-N 390.424 4.303 0 40 GIAB COc1ccc(-c2csc3ncnc(NCCn4cnnc4C(C)C)c23)cc1 95962917 UJKVNZZAHSASPT-UHFFFAOYSA-N 394.504 4.194 0 40 GIAB COc1cc2sc(NC(=O)/C=C/c3cnc(SC)nc3)nc2cc1Cl 408534227 UHYVGYOCOZRHBZ-ONEGZZNKSA-N 392.893 4.122 0 40 GIAB CC(C)c1ccc(CCCNC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 116657069 OWMFZDPFQQCERR-UHFFFAOYSA-N 378.516 4.295 0 40 GIAB CCC(CC)C(=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 33068220 VPYHPRNFLUARIK-UHFFFAOYSA-N 399.878 4.302 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)c2ccccc2)CC1 36171693 CAGIMTMKDXOUOL-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB CCOC(=O)c1nc(COC(=O)/C=C/c2ccc(Cl)cc2Cl)cs1 32913751 TXBJXFGCQGSSSD-GQCTYLIASA-N 386.256 4.383 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2Cl)cc(OC)c1O 36366574 BHTQBYRFRFKXFL-GFCCVEGCSA-N 399.834 4.372 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccco1)c1cn(CC(C)C)c3cccc(c13)N2 524729268 LRXMFVZZAAOKQE-NRFANRHFSA-N 389.455 4.091 0 40 GIAB biogenic Cc1ccc(Cl)cc1NC(=O)CSc1cc(N2CCCCC2)ncn1 32951291 QOGJOANYGJPETN-UHFFFAOYSA-N 376.913 4.160 0 40 GIAB O=C(CN1CCC(c2cccc(Cc3ccccc3F)n2)CC1)N1CCCCC1 72348704 PWGASHAEJZFMHV-UHFFFAOYSA-N 395.522 4.003 0 40 GIAB CCc1nc(C)c(C(=O)N2CCC[C@H]2c2cccc(Nc3cccc(C)n3)n2)o1 72375880 RMOVDWSYUQRAIK-KRWDZBQOSA-N 391.475 4.365 0 40 GIAB CN(C(=O)Nc1ccc(-c2csc(C(F)(F)F)n2)cc1)[C@H]1CCCNCC1 561019627 BYRMZCSQPWIDRD-AWEZNQCLSA-N 398.454 4.435 0 40 GIAB O=C(Nc1ccc2c([C@H](C(=O)O)N3CCCCC3)c[nH]c2c1)c1ccccc1 32087584 ABRZBABATQLLDK-HXUWFJFHSA-N 377.444 4.032 0 40 GIAB Cc1ccccc1CN(CCCn1ccnc1)Cc1c(C)nc2sccn12 43277694 CPYQUHHBXXDXBU-UHFFFAOYSA-N 379.533 4.302 0 40 GIAB CCCSc1nnc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)s1 224797141 YDJRVFKHPQXLDQ-LBPRGKRZSA-N 377.535 4.325 0 40 GIAB Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccc2nsnc2c1 225625558 WWQLODWHSKRJLU-UHFFFAOYSA-N 387.424 4.455 0 40 GIAB O=C(N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)c1cncnc1C1CC1 568720068 MHKWGOYKMQMSJO-RHSMWYFYSA-N 375.394 4.439 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccccc3)c2)cc1 224259713 GKEXSZOYALXKTF-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCc4ccccc43)cc2)c1 224336603 JJHPZFMRKDATLT-UHFFFAOYSA-N 386.495 4.367 0 40 GIAB C[C@H](C(=O)Nc1ccccc1F)S(=O)(=O)Cc1ccc(Cl)cc1Cl 40070054 NYJNOQYHUMYIRP-SNVBAGLBSA-N 390.263 4.075 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCCCC1 225829611 AOORHBFXOYICCJ-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224256449 FGIIKOYYHRLSMP-NRFANRHFSA-N 380.532 4.260 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 223118173 FNRCDOOKFXCGQN-NRFANRHFSA-N 386.923 4.072 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223747037 WFZFCCRHBIEMPS-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 41777618 HOPYQEDIVDRKTJ-UHFFFAOYSA-N 393.508 4.074 0 40 GIAB Cc1cc(S(C)(=O)=O)cc(NC(=O)N2CCC=C(c3ccccc3)C2)c1C 500219837 KCTVYWMOMCLCHY-UHFFFAOYSA-N 384.501 4.028 0 40 GIAB O=C(N1CCC[C@@H](Cc2cccnc2)C1)C1(Cc2ccccc2F)CCOCC1 257317933 VLTYQNORJBPRAG-FQEVSTJZSA-N 396.506 4.041 0 40 GIAB O=C(c1ccnc(OC2CCCC2)c1)N1CCN(c2ccc(Cl)cc2)CC1 252496340 PGZUFWHHHJCVRW-UHFFFAOYSA-N 385.895 4.019 0 40 GIAB CCC1(O)CCC(NC(=O)N2CCC([C@@H](F)c3ccccc3F)CC2)CC1 585082787 IGUSQRMEDOBICA-IPFXWSOASA-N 380.479 4.342 0 40 GIAB Cc1nc(O)cc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 257313739 UTXQPQPYTAKEBQ-NRFANRHFSA-N 389.455 4.193 0 40 GIAB CC(C)N(Cc1ccc(-c2cccc(F)c2)s1)C(=O)c1cn2c(n1)COCC2 606444977 WGXKUPILVZNMGR-UHFFFAOYSA-N 399.491 4.332 0 40 GIAB COc1ccc2c(c1)OCC[C@@H]2NC(=O)c1occc1COc1ccccc1 607847124 ZVTPUGLBQUVKNX-IBGZPJMESA-N 379.412 4.121 0 40 GIAB O=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)s1 96119879 QLNXBNPUORYRIT-UHFFFAOYSA-N 391.901 4.111 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nccnc2N2CCC[C@@H](C)C2)c(C)c1 49005879 IRKBUARXJJDRJH-CQSZACIVSA-N 384.549 4.369 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cccc2ccccc12 5675326 FMVAHXUFGAKJBY-UHFFFAOYSA-N 380.400 4.288 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cnc(SC)nc3)sc2C)cc1F 12191878 LIQRSNMEZPOOOO-UHFFFAOYSA-N 390.465 4.030 0 40 GIAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC(=O)C4CCC4)n3)ccc21 12220051 LWBUPWCPMWRKIE-UHFFFAOYSA-N 383.517 4.484 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13685231 GDNGMJMDUUZDSS-INIZCTEOSA-N 376.456 4.384 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3nnc4c(-c5ccccc5)c(C)nn4c3C2)cc1 14164733 SLSJOJCRSCWOPC-KRWDZBQOSA-N 384.439 4.021 0 40 GIAB C[C@H]1Sc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC1=O 15977053 HOZIBOQNHSZYCM-SNVBAGLBSA-N 380.391 4.068 0 40 GIAB CC[C@H](C(=O)N1CCC[C@@H](c2ccnc(-c3ccncc3)n2)C1)c1ccccc1 19500542 LIVMGLMNEMNWOL-RTWAWAEBSA-N 386.499 4.438 0 40 GIAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3)N2C(=O)CC2CCCCC2)N1 19712123 CNLYRKSRUZPIJA-BHIFYINESA-N 382.548 4.228 0 40 GIAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)[C@H]3C[C@H]4C=C[C@H]3C4)C2)n1 220814179 GFNNQHQKCPKIRA-JPLJXNOCSA-N 377.488 4.038 0 40 GIAB COCCc1ccnc(NC(=O)c2occc2CN2c3ccccc3C[C@H]2C)c1 585082345 GTIQSRAMVGZHJD-MRXNPFEDSA-N 391.471 4.067 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2ccccc2n1 22020723 MYQMRGAQLPWXGE-UHFFFAOYSA-N 381.435 4.417 0 40 GIAB Cc1csc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)cn12 4249128 QLUUFYWAYXQVHM-UHFFFAOYSA-N 375.500 4.234 0 40 GIAB O=C(Cc1csc(SCc2ccc(F)cc2)n1)NCCc1ccccc1 8853996 BZAYYIQRYMHHHB-UHFFFAOYSA-N 386.517 4.476 0 40 GIAB CC(C)NC(=O)C1(Nc2ccccc2)CCN(Cc2cccc(Cl)c2)CC1 2055759324 LPIIQZDLNSSEPG-UHFFFAOYSA-N 385.939 4.311 0 40 GIAB COc1ccc(Sc2ccc(NC(=O)NCCCn3ccnc3)cc2)cc1 102955925 VHPCARUUPMUVLB-UHFFFAOYSA-N 382.489 4.255 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)CCOc1cccc(Cl)c1 40001020 ROQRQWFPAIKTJL-NRFANRHFSA-N 398.890 4.141 0 40 GIAB COc1ccc(CCCN(C)C(=O)c2cccc3c2O[C@@H](C)[C@H]3C)cc1OC 40009838 BJTPFIBMGUFKBT-CVEARBPZSA-N 383.488 4.293 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 40090221 HJGXGICCESKODY-LPHOPBHVSA-N 383.492 4.249 0 40 GIAB O=S(=O)(Nc1ccc2oc(C3CC3)nc2c1)c1ccccc1OC(F)(F)F 32097137 SMUUTHNYLXFWKV-UHFFFAOYSA-N 398.362 4.405 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](C)[C@@H]3CCCO3)cccc2c1=O 32778207 FARKSHHKUKGEQA-BEFAXECRSA-N 377.440 4.066 0 40 GIAB Cc1cccc(OCC[S@](=O)Cc2nc(-c3ccccc3Cl)no2)c1 32801121 RLHRSFJMCKAZJC-RUZDIDTESA-N 376.865 4.026 0 40 GIAB CCC[C@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(N)=O)C1 668241 QHZJFIDZZOVZNW-JTQLQIEISA-N 377.897 4.053 0 40 GIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)cc1 710135 NIUWDHSGBWOJQS-QFIPXVFZSA-N 392.480 4.235 0 40 GIAB CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 879061 OVIBKUZWWVHPOB-UHFFFAOYSA-N 397.519 4.181 0 40 GIAB O=C1N(CCCc2ccccc2)c2ccccc2[C@]1(O)c1c[nH]c2ccccc12 2362681 IWNFAZVWBUQJPN-VWLOTQADSA-N 382.463 4.383 0 40 GIAB CCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(Cl)cc1 2767520 SLYGRFGRTDLUOO-UHFFFAOYSA-N 395.864 4.357 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)NCCC1=CCCCC1 3352503 KNODFISJBBZQJA-RZXPCSSPSA-N 393.430 4.240 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc(F)cc1 3428130 ZMZUZDUWRWJSBX-NRFANRHFSA-N 376.431 4.003 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1c(F)cccc1F 4072422 WIWAIPAEAHUMTF-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccncc1 4245531 ZWVPLGLFWZWAMY-NRFANRHFSA-N 388.423 4.136 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1C 4287802 JTDBKCACGGYRPG-ZENOOKHLSA-N 392.956 4.311 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2nc(Cc3ccccc3)c(C)[nH]2)cc1 4492500 HKMVFNOZQIMBBV-INIZCTEOSA-N 395.528 4.115 0 40 GIAB CC1(C)SC(=S)N(Nc2ccccc2)[C@@H]1N(O)C(=O)NC1CCCCC1 4784833 YOVNUYSHISPRLA-OAHLLOKOSA-N 394.566 4.185 0 40 GIAB COc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O 5441484 ZVDDLHCYNCQBNQ-UHFFFAOYSA-N 376.815 4.257 0 40 GIAB C[C@@H](Sc1nc(CNc2ccccc2)n[nH]1)C(=O)Nc1cccc(Cl)c1 5448010 AOUYCMQUZGTBFW-GFCCVEGCSA-N 387.896 4.190 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NC(=O)c1cnccn1 6175671 WBFNQOQGFUSJCV-GQIGUUNPSA-N 381.476 4.347 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@H](C)Sc4ccccc43)ccc12 6421272 RXIZEUPYLSATNL-OAHLLOKOSA-N 395.480 4.398 0 40 GIAB CC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CN(C)Cc1ccc(C)o1 6579075 PNLCLQPGRNOEEO-UHFFFAOYSA-N 385.489 4.088 0 40 GIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCc1ccccn1 6590401 VITCUNBXKUHWJH-UHFFFAOYSA-N 387.439 4.349 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1Cl 6615500 UUMIZGNZFZNXME-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21 6623542 GPIODIITNJAYFA-CQSZACIVSA-N 375.394 4.193 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 6828772 PXXMGGLCFYLWHY-UHFFFAOYSA-N 386.517 4.257 0 40 GIAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(OC)c1OC 7112629 WQABHANQJSIQQL-OAQYLSRUSA-N 394.427 4.072 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 7147498 XXIBAUKXGPOKCL-YZVOILCLSA-N 377.550 4.462 0 40 GIAB Cc1ccc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc2c1C 7424804 APUOQVBABHVVKU-UHFFFAOYSA-N 380.473 4.440 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1cccs1 7845905 FDOPJTTWLNYLNE-UHFFFAOYSA-N 379.485 4.071 0 40 GIAB Cc1ccc2nc(CN3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)n2c1 8004965 KGZZRLYLGWBGKW-GOSISDBHSA-N 390.512 4.340 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 8161075 IDOYLYYTJZOMGK-PBHICJAKSA-N 375.852 4.304 0 40 GIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1C)[C@@H](C)CC 8205502 PBAPLFNIPMAGKZ-GJZGRUSLSA-N 390.553 4.008 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)NCc3ccccc3CN3CCCC3)o2)cc1 8340343 CJDWQYLXLHYLRS-SFHVURJKSA-N 376.504 4.492 0 40 GIAB COc1ccc(CCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1OC 8764993 BJIJSXGNINEQPU-UHFFFAOYSA-N 386.879 4.130 0 40 GIAB biogenic Cc1ccc2c(CC(=O)NC3CCN(C(=O)Nc4ccccc4)CC3)coc2c1 10028028 FKWLRGINVZSBBT-UHFFFAOYSA-N 391.471 4.096 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCSCc1ccccc1F 10282490 MZINXRRIWKPHRV-IBGZPJMESA-N 377.481 4.041 0 40 GIAB Cc1ccc(OCc2nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cs2)cc1 11423085 XIESVPNRUORHCZ-UHFFFAOYSA-N 387.549 4.070 0 40 GIAB COc1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc(OC)c1 11424179 LXXQCCHQNPQXAF-UHFFFAOYSA-N 395.434 4.160 0 40 GIAB Cc1cc(NC(=O)c2cc(C)n(CC(F)(F)F)c2C)ccc1N1CCCC1=O 11760370 XXJWVKXEXDDJGM-UHFFFAOYSA-N 393.409 4.355 0 40 GIAB COc1cccc(CN2Cc3ccccc3OC3(CCC(CO)CC3)C2)c1F 12126507 HUZWSGVPGYQOTC-UHFFFAOYSA-N 385.479 4.150 0 40 GIAB COc1ccc(N(CCc2ccccn2)C(=O)c2cnc(C(C)(C)C)nc2)cc1 12290491 XLGUAXWNWCJGLV-UHFFFAOYSA-N 390.487 4.067 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCCC3)cc2)cc1OC 12550237 DEUXVSKINWKIEX-MRXNPFEDSA-N 383.492 4.133 0 40 GIAB O=C(COc1cccc2c1CCC[C@@H]2O)NC(c1ccccc1)c1ccccc1 12593147 SDFIWSOVTRDXNR-QFIPXVFZSA-N 387.479 4.341 0 40 GIAB Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2o1 12736921 LZXNRMHFYNFMLL-JTQLQIEISA-N 379.338 4.474 0 40 GIAB Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccccc2Br)cc1 12770152 QDRCYZHZFMMHFS-MRXNPFEDSA-N 380.307 4.283 0 40 GIAB O=S(=O)(NCCc1cccc2cccnc12)c1c(Cl)cccc1Cl 12799713 ZWTXMUHONBKFQS-UHFFFAOYSA-N 381.284 4.063 0 40 GIAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(Cl)c2C)cc1 12870164 SGQODQHZDYKYFU-UHFFFAOYSA-N 388.880 4.217 0 40 GIAB Cc1ccccc1CN(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12918659 OQQKGLPHAQGINN-UHFFFAOYSA-N 389.499 4.094 0 40 GIAB O=C(c1cccc(OCc2cscn2)c1)n1cccc/c1=N\C1CCCCC1 12939104 DXSFWJSSXFQBNH-DARPEHSRSA-N 393.512 4.446 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1nc2ccccc2nc1N1CCCC1 12943371 PJNPIDIRHYUPDF-UHFFFAOYSA-N 382.464 4.100 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)/C=C/c1cnn(-c2ccccc2)c1 13020609 UDVIXNYVMGCMRJ-BUHFOSPRSA-N 383.455 4.327 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3ccncc3C)cc2)n1 13227920 ONNVYURICOFIND-UHFFFAOYSA-N 395.466 4.147 0 40 GIAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccncc2)cc1 13689744 IHUGGSVTUNUARP-UHFFFAOYSA-N 399.450 4.169 0 40 GIAB COc1ccc(OC)c(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)c1 13992688 FTRHSCYWPXNJNY-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCC(CCc2ccccc2)CC1 14161233 UURPCIOYHWCCKK-UHFFFAOYSA-N 395.499 4.148 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 14400664 ADEXRMBCPMNVEI-UHFFFAOYSA-N 394.496 4.392 0 40 GIAB COc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 14704997 FKIGWWVHLJTEQK-UHFFFAOYSA-N 378.453 4.339 0 40 GIAB Cc1ccc2nc(-c3ccc(-n4c(NN)nc5ccccc5c4=O)cc3)sc2c1 15424551 XAEXAQLONFBJSS-UHFFFAOYSA-N 399.479 4.256 0 40 GIAB Cc1ccc(S(=O)(=O)N(c2ccccc2-c2ccccc2)[C@H](C)C(=O)O)cc1 17021274 CJTXEFRZDAICEV-QGZVFWFLSA-N 395.480 4.330 0 40 GIAB O=C(CCC1CCCC1)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1 19406686 MVLDHOCQNDYUJT-UHFFFAOYSA-N 385.533 4.175 0 40 GIAB Cc1cc2nc(CCNC(=O)c3cc4cc(F)ccc4nc3C)[nH]c2cc1C 19718124 JZERSLLVENYMKS-UHFFFAOYSA-N 376.435 4.148 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccc(Cl)cc1 20144162 FLOJWMHLUMOCFX-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1-c1ccc(CO)o1 20151711 YFVBMNYFQUKFIY-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)oc1ccccc12 20436688 JWZHEUUMRZRYHT-UHFFFAOYSA-N 384.391 4.211 0 40 GIAB CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22237055 ARZBTVOMHQYBLL-UHFFFAOYSA-N 392.352 4.109 0 40 GIAB O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCC(Cc2ccccc2)CC1 22242472 HWKVSCMHCRSKAO-UHFFFAOYSA-N 392.528 4.192 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccccc1-n1ccnc1 22533684 VXIFNOQJMAWBBP-HSZRJFAPSA-N 385.467 4.499 0 40 GIAB C[C@@H](NC(=O)CSc1nccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2 22614366 IDCYKQQMJZXILL-HDPALTEOSA-N 399.482 4.309 0 40 GIAB CCCCc1nnc(NC(=O)c2nccnc2-c2nc3ccccc3s2)s1 22743101 BQMDRWIBCYSMPK-UHFFFAOYSA-N 396.501 4.200 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)cc1C 23370971 FACHBSRZSWRIPN-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB CCCc1ccc([C@@H](NC(=O)Cn2cccc(C(F)(F)F)c2=O)C(C)C)cc1 25274965 HMIDBYCPVCTZTI-IBGZPJMESA-N 394.437 4.333 0 40 GIAB CCNc1nnc(SC[C@H](O)Cn2c3ccccc3c3ccccc32)s1 26739739 YOMDLIBYTUDDES-CYBMUJFWSA-N 384.530 4.231 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(OCC(C)C)cc2)N2CCCC2)cc1 27746391 CHSNQNDBWOKSKA-QHCPKHFHSA-N 396.531 4.297 0 40 GIAB biogenic C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(N2CCCC2)nc1 30299986 MKAVAIKDYBWQJW-ZDUSSCGKSA-N 394.302 4.072 0 40 GIAB O=C(OCc1sc2ccccc2c1Cl)[C@H]1CCCCN1c1ncccn1 31274245 YMOKIEZJFGHXOI-CQSZACIVSA-N 387.892 4.447 0 40 GIAB CC(C)[C@@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 32744930 VYRBLICUCPDWBB-LJQANCHMSA-N 379.909 4.017 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)N(C)CCOc3ccc(Cl)cc3)c2C)no1 32754211 AUGUWPOOYXVAMD-UHFFFAOYSA-N 387.867 4.195 0 40 GIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1Cc2ccccc2O1 32768665 GRELOTVYZIKEDH-DTJKLZLSSA-N 381.475 4.404 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccccc2O)[C@@H]1c1ccc(OC)cc1 32904347 LEEZSNRKJBHVDS-GCJKJVERSA-N 396.487 4.119 0 40 GIAB O=C(CCc1ccccc1)NC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1 32924953 HNOGKGCSJCOBNB-UHFFFAOYSA-N 398.934 4.013 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(Cl)c2[nH]1)Nc1ccc(F)cc1 33063794 ZHGKEJJNDGGPBU-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB OC1=Nc2c(ncn2-c2ccccc2Br)[C@H](c2cccc(O)c2)C1 36356931 FJYRQDDFYOXIMY-ZDUSSCGKSA-N 384.233 4.464 0 40 GIAB CSc1nc(C)c(CC(=O)N(C)Cc2ccccc2Br)s1 37150729 JTQOWPZFPVFKOM-UHFFFAOYSA-N 385.352 4.137 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)cc1 39964092 WPCPFPHBDKHLHH-HXUWFJFHSA-N 388.471 4.239 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1 40104679 HYMOYVWBCCDHRF-UHFFFAOYSA-N 397.475 4.454 0 40 GIAB CC(C)c1c(C(=O)N[C@H](C)Cc2cccc(Cl)c2)cnn1-c1ccccn1 40113039 WOQUQRSEDBWFBE-OAHLLOKOSA-N 382.895 4.405 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)NC[C@H](c2ccco2)N2CCCC2)n1 44209168 LGXWWLZZLZKCKP-HXUWFJFHSA-N 393.491 4.041 0 40 GIAB Cc1nnc(NC(=O)c2ccc(Oc3ccccc3Br)nc2)s1 44847796 ORKWLNLWNONHJF-UHFFFAOYSA-N 391.250 4.049 0 40 GIAB c1ccc2oc(CCCSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 48363794 XRRVFTWWFVLUNX-UHFFFAOYSA-N 381.413 4.331 0 40 GIAB O=C(NCC1CCCCC1)[C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 48990633 QXGYBDJMQFSYIZ-FQEVSTJZSA-N 378.520 4.057 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)Nc1cccc(-c3nccs3)c1)C2 56776400 IYGIEMNEDLPKLM-UHFFFAOYSA-N 392.484 4.359 0 40 GIAB C[C@@H](OC[C@H](O)CNCc1nc2ccccc2s1)c1ccc(Cl)cc1 58160596 GNEPNPIGKRSFBF-CZUORRHYSA-N 376.909 4.178 0 40 GIAB O=C(O[C@@H](Cc1ccccc1)c1ccccc1)[C@@H]1CCCN(c2ncccn2)C1 58174697 OJAKEAFWSKBWOR-YADHBBJMSA-N 387.483 4.220 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2F)C[C@@H](C)O1 58406744 VSLVCIGXAPNLJQ-CALCHBBNSA-N 382.479 4.500 0 40 GIAB Cc1c(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)oc2c1ccc1ccccc12 61583003 IAAIVJCYSJJLHA-CQSZACIVSA-N 376.378 4.261 0 40 GIAB CCN(CCCc1nc(-c2ccc(C)c(F)c2)no1)C[C@H](O)c1ccc(C)cc1 72305236 RAHCGKLARGBIHS-NRFANRHFSA-N 397.494 4.481 0 40 GIAB Cc1cc(CN(C)C)cc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2C)c1 89689119 TZOXLVMYNIDQGZ-JOCHJYFZSA-N 395.547 4.148 0 40 GIAB COc1ccc(SCC2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)cc1 90608259 ZFFYKSHPHLDYHJ-KRWDZBQOSA-N 385.529 4.493 0 40 GIAB C[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@@H]1CCN(c2ccccc2)C1 95447710 CYRHEAIRXFQTMM-CVEARBPZSA-N 397.569 4.420 0 40 GIAB O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100950256 RMJCSAXLYAXDGY-MEILYROSSA-N 380.532 4.019 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101017663 PCNQEOOTUOHJID-VSKRKVRLSA-N 384.435 4.046 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102718969 PCNQEOOTUOHJID-BHIFYINESA-N 384.435 4.046 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558033 USUMTWSZPOMOHR-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 222859508 VLJNTBUROFNXIP-KGLIPLIRSA-N 382.352 4.288 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1OCC 223140433 BAJZFKNXDYVAES-KRWDZBQOSA-N 397.515 4.447 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224137228 VZGLBLDRFKVJPO-NRFANRHFSA-N 398.572 4.172 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 224630246 CAWUPMRWJKCMFG-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB O=C(NCc1cncc(-c2cccs2)c1)C1(c2ccccc2)CCOCC1 225664441 FPFJAAYKQIATKV-UHFFFAOYSA-N 378.497 4.175 0 40 GIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21 225702597 LZXFEAZTHYUPMP-UHFFFAOYSA-N 382.894 4.098 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl 226354839 BYPQZBKJEMEYGO-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1cc(N)cc(Br)c1NC(=O)COc1ccc(C(C)C)cc1 227145150 QSQXPQXCTFAZQP-UHFFFAOYSA-N 377.282 4.481 0 40 GIAB CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(OC)cc(OC)c4)OCC[C@@]31C2 257205782 BANQJNZCFNUZKK-YXINZFGNSA-N 387.520 4.112 0 40 GIAB Cc1cccnc1C(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C 257319815 VUEIGIFCFZOAMI-HNTODFAGSA-N 389.543 4.089 0 40 GIAB O=C(c1ccsc1)N1C[C@@]2(CCN(Cc3cccs3)C2)c2ncccc21 306128421 GZVQCSLJLJLTOV-FQEVSTJZSA-N 381.526 4.009 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1Cl 409182402 LMZNDDITMICGGO-CXUHLZMHSA-N 386.860 4.323 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)C)ccc2Cl)c1C 409383150 ZQYJZNXKILNEPC-UHFFFAOYSA-N 394.924 4.286 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1O 409411551 IZKHCHKAADLGOU-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB CCOc1ccc(NC(=O)Cc2noc([C@H]3CCc4cc(C)ccc4O3)n2)cc1 585084159 AUZQSFAVXHFXOE-LJQANCHMSA-N 393.443 4.024 0 40 GIAB CO[C@H]1CC[C@@H](C(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCOC3)C1 622845725 ONTHCQDZIONXAU-CVEARBPZSA-N 399.512 4.114 0 40 GIAB Fc1cccc(F)c1C1(c2noc(Cn3ccc(C(F)F)n3)n2)CCCC1 624624411 TWJADQJURBPNLS-UHFFFAOYSA-N 380.345 4.390 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CC[C@H](C(F)(F)F)n4nc(C)cc43)on2)cc1 643902642 HIBPVVPQTWHGJW-MRXNPFEDSA-N 390.365 4.309 0 40 GIAB C[C@@H](NCC(=O)Nc1cccc(Br)c1)c1ccc(C(F)F)nc1 1616043893 JKHBHZXLELOETH-SNVBAGLBSA-N 384.224 4.071 0 40 GIAB NC(=O)c1ccc(CNC(=O)Nc2ccc(Oc3ccccc3F)cc2)cc1 1673011995 KIVWEYFJOBCILY-UHFFFAOYSA-N 379.391 4.039 0 40 GIAB O=C(NC[C@H](O)c1cc(-c2ccco2)cs1)c1ccccc1Br 1775967891 FTOPUDWZSCTNMC-AWEZNQCLSA-N 392.274 4.234 0 40 GIAB O=C(Nc1ccccc1Cl)N1CC[C@@H](Oc2ccncc2Br)C1 1775974244 ZGHHQLWOYQYHQL-LLVKDONJSA-N 396.672 4.183 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1776009742 PDEBYRHAVMDOKH-STQMWFEESA-N 382.266 4.266 0 40 GIAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(C)=O 630532 GWNJPWOECRAHDK-UHFFFAOYSA-N 380.396 4.027 0 40 GIAB biogenic O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 644960 SYDVHEKHGNTYQP-SFHVURJKSA-N 386.860 4.473 0 40 GIAB O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCOCC1 651833 FLEMZWRUFGJMFJ-UHFFFAOYSA-N 397.272 4.137 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1 905220 GGBMYZPLSFXZAL-INIZCTEOSA-N 399.564 4.338 0 40 GIAB O=C(COc1cccc2ccccc12)OCC(=O)c1ccc(Br)cc1 1021499 HJSMIAHWEDBWPV-UHFFFAOYSA-N 399.240 4.407 0 40 GIAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)C(F)(F)F)cc1 1358593 STDMZHINUJYSLE-UHFFFAOYSA-N 388.389 4.236 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccccn1 1362589 HYBUSJQLDWMOIF-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB Cc1ccc(CN(Cc2cc3ccc(C)cc3n3nnnc23)C(=O)C2CCC2)cc1 1367364 JYCBGIUYXORAIK-UHFFFAOYSA-N 399.498 4.223 0 40 GIAB COc1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1960710 RXYADJNSNNIHHK-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1C 2919628 ZCRVTCZWHWAZDP-IRXDYDNUSA-N 384.281 4.199 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 4132587 MEYZVLPATXQDAL-UHFFFAOYSA-N 383.517 4.106 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccccc2)c1 4167403 NWKBWFXBWOIJEK-UHFFFAOYSA-N 381.501 4.346 0 40 GIAB CCc1nc(SCC(=O)NCc2cccs2)c2c(C)c(C)sc2n1 4241078 SJGNMWSRQGKVOE-UHFFFAOYSA-N 377.560 4.341 0 40 GIAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1 4359680 BJDZRRQMGIKSKX-UHFFFAOYSA-N 383.517 4.212 0 40 GIAB COc1ccc2c(COC(=O)c3cc4c(s3)CCCCC4)cc(=O)oc2c1 4767826 ZVRWTNUZGDEBQV-UHFFFAOYSA-N 384.453 4.489 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1 4956552 UUPKRPUQMWFRAL-UHFFFAOYSA-N 383.473 4.285 0 40 GIAB CCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)nc1C 5007768 IEOOKOFVIBQRKI-UHFFFAOYSA-N 382.869 4.078 0 40 GIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cccs1 5136637 DCODLXVOXPEJRF-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB CCc1nc(SCC(=O)Nc2ccc(O)cc2)c2oc3ccccc3c2n1 5500045 QDHNGVJPVKATPV-UHFFFAOYSA-N 379.441 4.375 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C)cc2)NC(=O)N1 6049505 YQYJIPUXVLFECI-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB CCOC(=O)c1sc2nc([C@@H](C)Sc3nc(C)cs3)[nH]c(=O)c2c1C 6465636 JYMKPVFUVKJWIT-SECBINFHSA-N 395.531 4.088 0 40 GIAB CCOc1cc2c(cc1CNC(=O)Cc1coc3cc(OC)ccc13)O[C@@H](C)C2 6789824 FMWBTNDZWKDZMI-AWEZNQCLSA-N 395.455 4.022 0 40 GIAB CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21 7616032 DQDJOBKDWRNOKH-UHFFFAOYSA-N 383.451 4.265 0 40 GIAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C)n2C2CC2)c2ccccc2)c1 7617370 XUXRQABVFJXMTH-IBGZPJMESA-N 394.500 4.402 0 40 GIAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1 7785252 GYIOCSVJSDVJKY-UHFFFAOYSA-N 388.851 4.294 0 40 GIAB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccco1 8023083 BHXRCMSBJJBYLB-VIOKTNGOSA-N 395.455 4.073 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1 8071837 RFXIJXNJUGSHSX-RBUKOAKNSA-N 393.512 4.227 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1c[nH]c2ccccc12 8130653 HZGPHQJDIFUSBU-LLVKDONJSA-N 393.424 4.310 0 40 GIAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c1 8196094 SGAPDJGNHJUDPL-XSXQVXRUSA-N 386.561 4.437 0 40 GIAB CCCN(CC(=O)Nc1cccc2ccccc12)Cc1nnc(-c2ccco2)o1 8242900 AFGMDIAPQLXEMW-UHFFFAOYSA-N 390.443 4.334 0 40 GIAB CCn1c(SCCCOc2cccc(C(=O)O)c2)nnc1-c1ccccc1 8731798 JOYDSRAKNMRQIA-UHFFFAOYSA-N 383.473 4.224 0 40 GIAB O=C(c1cnn(-c2ccccc2)n1)N1CCc2sccc2[C@H]1c1cccs1 8770998 NLEWMMPPUFUOFQ-IBGZPJMESA-N 392.509 4.178 0 40 GIAB O=C(c1cn2ccccc2n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9378082 UGLUXXXYFUCRBW-UHFFFAOYSA-N 391.452 4.014 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(I)cc1 10429499 CXFAPSYGMPXCGM-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nncn2C2CC2)c2ccccc2)c1 10886025 SOHJVYRYSOHCAK-LJQANCHMSA-N 392.484 4.288 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)sc1C 12254733 ORBOIMUCTHHYCN-UHFFFAOYSA-N 393.512 4.032 0 40 GIAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2ccncc2)n1 12338007 ZYDMRKZKDVOHRV-UHFFFAOYSA-N 395.466 4.085 0 40 GIAB O[C@]12CCCC[C@@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1 12391215 CMCSTRPAGBNPKS-WIYYLYMNSA-N 376.541 4.140 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 12556201 QSMOIYLPQGZOJP-CRAIPNDOSA-N 387.277 4.195 0 40 GIAB O=C(CCn1cnc2ccccc21)N1CCC[C@H]1c1nc2ccccc2s1 12556813 FHNJUMSIRCMNOC-SFHVURJKSA-N 376.485 4.400 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(F)cc1Br)c1ccccc1Cl 12755788 NWOHSQPNIXRQID-MRXNPFEDSA-N 399.691 4.274 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)cn2)[C@H]1c1ccccc1OC 12756457 KQVZOQWXPBGKTC-XMSQKQJNSA-N 395.503 4.117 0 40 GIAB COc1ccc(CNC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 12808200 GEKUBFOFMOFFES-OAQYLSRUSA-N 384.476 4.053 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccco1 12983351 YWVYRQFFZOCSTJ-AWEZNQCLSA-N 383.831 4.420 0 40 GIAB CC(C)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 12987401 RJPJWKKLUKHOTG-UHFFFAOYSA-N 381.501 4.168 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1 13694994 OOTBEZQXAFFYOO-UHFFFAOYSA-N 392.480 4.277 0 40 GIAB O=C(Cc1cccs1)N[C@@H]1CCCc2c1cnn2Cc1cccc(Cl)c1 13992468 FTWCEPGVLALBFN-GOSISDBHSA-N 385.920 4.383 0 40 GIAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl 15181415 MWYJDVTYHUMRRF-VIFPVBQESA-N 378.215 4.054 0 40 GIAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2cccc(C(C)=O)c2)cc1 15365100 VGMDUQPCTMCVMP-OAQYLSRUSA-N 387.501 4.204 0 40 GIAB CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(Br)cc1)C2O 19326263 OSSMGNJSMCWQBV-UHFFFAOYSA-N 393.369 4.026 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)C2CC2)C1 19578771 MJTYMDXPZGBJPT-HSZRJFAPSA-N 396.556 4.065 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20450850 OEZJTSIOSBPXQV-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccs2)n2c1nc1ccccc12 20638260 PHISWMAAZANMPA-ROUUACIJSA-N 397.500 4.013 0 40 GIAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 24959024 JUHMKROJXPKZBG-FOIQADDNSA-N 388.458 4.213 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(CN2CCOCC2)cc1 25462664 ZEZPTWKRCPAQPS-UHFFFAOYSA-N 386.495 4.362 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)N[C@H]2CCSc3ccc(F)cc32)c1 26315238 SZIZUZCCDVFYMU-SGTLLEGYSA-N 387.480 4.381 0 40 GIAB COc1ccc(CN2[C@@H](c3cccc(C)c3)Nc3ccccc3S2(=O)=O)cc1 32986931 JKVABDLODKPKTQ-QFIPXVFZSA-N 394.496 4.319 0 40 GIAB COCCN(Cc1cc2cc(OC)ccc2nc1Cl)C(=O)c1cccs1 35290181 FSGCSGNLXGLERE-UHFFFAOYSA-N 390.892 4.247 0 40 GIAB CCOC(=O)c1cc2cc(-n3c(=S)[nH]c4ccccc4c3=O)ccc2s1 40086373 NFXKFGIKEOJKHY-UHFFFAOYSA-N 382.466 4.440 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 44838922 GTIUQAIJBSZBQK-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB COc1ccc(-c2nnc([C@H]3CCN(Cc4cnc5ccccc5c4)C3)o2)cc1 49170088 CLJXOTPNIWPITJ-IBGZPJMESA-N 386.455 4.283 0 40 GIAB biogenic,in-vitro COc1ccc(SCCCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)cc1 56907299 YQEABRVXYXLJAO-UHFFFAOYSA-N 387.461 4.466 0 40 GIAB CC(C)c1ccccc1NC(=O)Cn1cnc2c(sc3ccccc32)c1=O 57508036 KTTWTHUAKRXIFZ-UHFFFAOYSA-N 377.469 4.373 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CN1C[C@H](C)C(=O)Nc2ccccc21 72305670 BERRWSXBWSFDSK-AWEZNQCLSA-N 378.428 4.204 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2cccs2)c(OC)c1OC 72402812 OVFKDARMWPTIPY-CQSZACIVSA-N 399.472 4.142 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1cn(C(C)C)c2ccccc12 72405655 PBBVVWZKVWIUIT-UHFFFAOYSA-N 379.460 4.370 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 89969057 WBPJBQVDVQDVTO-VGOFMYFVSA-N 392.908 4.022 0 40 GIAB O=C1NC(=O)c2ccccc2/C1=C\c1csc(COc2ccc(Cl)cc2)n1 95369263 DOXAEVPRMHNROE-RQZCQDPDSA-N 396.855 4.186 0 40 GIAB Cc1ccccc1[C@H](O)CN[C@H](C)c1ccc(CNC(=O)OC(C)(C)C)nc1C 95451007 KPCYZVOGXOQZAQ-IIBYNOLFSA-N 399.535 4.107 0 40 GIAB CC1(C)CN(C(=O)C2CC2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 95988994 NBWIOHRHUBVWOP-UHFFFAOYSA-N 390.527 4.068 0 40 GIAB CC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)C1 96103424 HDMFGCLMBNXPDJ-HXUWFJFHSA-N 399.556 4.023 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2cccs2)cc1 100423782 MWUPPZLEIZQOLF-IRXDYDNUSA-N 387.574 4.239 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)[nH]1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 101160831 UNYSYSUGGVNKBD-NYYJTOMGSA-N 390.409 4.300 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1cc(C)ccc1C 219078434 SNCIUQWDIDTXTE-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB Cc1ccc(OCCNC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219467097 UHHDRWXETXNRBO-UHFFFAOYSA-N 388.467 4.084 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1 220269820 YNBTZANWXAIJBP-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CC(C)Oc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223669019 SIOQBWLHSOKDSH-UHFFFAOYSA-N 375.490 4.378 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223769547 QILSCLBLTQRGNA-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB S=C(NCc1cccnc1)Nc1ccc(N2CCCc3ccccc32)nc1 223940619 TWUDPUCPOXLEEJ-UHFFFAOYSA-N 375.501 4.048 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225131193 RQNUNQHXDLIQDD-ROUUACIJSA-N 384.495 4.009 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 225430533 NKJJIAOMPWGVLE-QGZVFWFLSA-N 398.522 4.219 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225570237 GCQHSONCWGXLNH-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB COc1cc(N)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 226238631 LAGQFMYKXXKXLM-UHFFFAOYSA-N 377.469 4.071 0 40 GIAB O=C(N[C@@H](Cn1nccn1)c1ccccc1)C1c2ccccc2Oc2ccccc21 253394251 AXXYEENAHBWLAE-FQEVSTJZSA-N 396.450 4.073 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)[C@H]3CC[C@H](C)CC3)CC2)nc2cnccn12 257290986 QFCQEGSFLHVQFX-SAABIXHNSA-N 397.567 4.472 0 40 GIAB COC(=O)c1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1 257292159 QKGIAASJPIYIQG-PVIGCVSNSA-N 387.520 4.270 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257345011 ZZOMTSLDGOYZAZ-QGZVFWFLSA-N 381.863 4.334 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1O 260762923 HVFUZUNPSXRJAS-UHNFBRDESA-N 375.881 4.039 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 260836960 BWKKLAYKTFBJSC-WMZOPIPTSA-N 386.923 4.438 0 40 GIAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408583727 JIYOMOIANHRSKD-UHFFFAOYSA-N 397.500 4.418 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)c1 408623871 QFBWSHNOSZFCBT-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccco1 408627925 OLAIZCTXCIEQPS-UHFFFAOYSA-N 398.831 4.263 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]2C1 408681412 JHEPQGUJVHIYEF-OALUTQOASA-N 394.858 4.438 0 40 GIAB C[C@H](CNC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 408707930 MRIDIMUDIMYUOE-HIFRSBDPSA-N 391.298 4.266 0 40 GIAB Cc1cccc(-n2cccc2/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1 409392126 LHEPLGQLVDEYDV-BKUYFWCQSA-N 385.492 4.173 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1c(Cl)cccc1Cl 409411983 OYOJQZRSABRXKL-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB Cc1nc([C@@H](C)NC(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CCC2)n[nH]1 504995840 HJERIZIRKRIDTA-MEBBXXQBSA-N 381.402 4.034 0 40 GIAB CC1(C)CN(C(=O)c2coc(C3CC3)n2)c2ccc(Br)cc2O1 622986976 OJKBIYKRAUSRNW-UHFFFAOYSA-N 377.238 4.132 0 40 GIAB O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)N1CC[C@@]2(O)C[C@H]2C1 665157196 SDHUBFXXDNMXGR-OYHNWAKOSA-N 396.874 4.420 0 40 GIAB O=S1(=O)c2ccccc2C(c2ccccc2)=NN1Cc1ccccc1Cl 825596800 CUAOFKMEKQZOPA-UHFFFAOYSA-N 382.872 4.297 0 40 GIAB C[C@@]1(C(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)CC=CCC1 1565554813 GCMGQMGLGSRVPZ-XUZZJYLKSA-N 394.559 4.253 0 40 GIAB Cc1cc(OC[C@@H]2CCCN(C(=O)c3ccc(Br)cc3)C2)ccn1 1775971993 RFABJQUEJQOIKD-OAHLLOKOSA-N 389.293 4.084 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccco1 1105437 PGIXIZNPADTPTN-UHFFFAOYSA-N 390.468 4.473 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1 2628321 VRVAOIWMPSJKPN-IBGZPJMESA-N 381.501 4.306 0 40 GIAB CCCCc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1 2651728 LQZQXFCYWQVZJG-UHFFFAOYSA-N 387.911 4.192 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2776681 FRKCDHATRZHUDO-UHFFFAOYSA-N 386.446 4.099 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 3297256 DSAICCPNOXRSEP-OAQYLSRUSA-N 378.403 4.024 0 40 GIAB C[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@H](C)Cc1ccccc1 4697252 GMHMUINNIBNVCL-WOJBJXKFSA-N 380.532 4.042 0 40 GIAB Cc1cc2oc(C)c(C(=O)OC(C)C)c2cc1NS(=O)(=O)c1cccs1 4735744 IALUAJKGZSWFKM-UHFFFAOYSA-N 393.486 4.477 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)[C@@H]1C 4767206 FMFJNFIDEHMIKY-NGZCFLSTSA-N 393.698 4.140 0 40 GIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2)C(N)=O 5013237 VTZDQVCEBFFCPK-PWVLXBNSSA-N 386.451 4.142 0 40 GIAB N=C1S[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 5068536 XEWHFXJHCWVZRN-AWEZNQCLSA-N 394.283 4.405 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2F)cc1 5186744 PZJAICDTVUSXJY-WPYKKVEZSA-N 383.463 4.343 0 40 GIAB Fc1ccccc1-c1nnc(SCc2nnc(-c3ccco3)o2)n1C1CC1 5312927 AGDZCPDCPKKOER-UHFFFAOYSA-N 383.408 4.354 0 40 GIAB CC(=O)O[C@]1(C(C)=O)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 5712918 ADKUELIPIQGUGR-ZNZIZOMTSA-N 398.458 4.499 0 40 GIAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@H](C)CC)cc1 6073300 SNZRELUPWSLKPL-PXAZEXFGSA-N 375.494 4.360 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(C)cc2)n1 6464169 LPDXDDOZLCYAON-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(Cl)c1N1CCCC1 6547964 MKCQGZNDKLGVFI-CMDGGOBGSA-N 375.881 4.060 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)OCCCn1c(=O)[nH]c2ccccc21 6607542 BWBAQYITHDZSQY-UHFFFAOYSA-N 393.468 4.009 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c1 6736998 HTRFCWDFFQJROB-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB Cc1nc2ccc(C(=O)O[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2nc1C 6848482 ALURUGWHYILEED-OAHLLOKOSA-N 387.439 4.465 0 40 GIAB COc1ccc2oc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)c(C)c2c1 7405206 YZGWSXDQGKUCBI-UHFFFAOYSA-N 380.444 4.077 0 40 GIAB Cc1ccc(C2=NN(C(=O)CN(C)Cc3cccs3)[C@@H](c3ccco3)C2)cc1 7846006 FXBXHBZQROIXFG-HXUWFJFHSA-N 393.512 4.459 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cccc2ccccc12 8189752 WNOSSZWSWNETQJ-UHFFFAOYSA-N 381.863 4.002 0 40 GIAB c1ccc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 8310544 FGRBTLKXJLPCDK-GOSISDBHSA-N 377.444 4.235 0 40 GIAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)cccc2Cl)C1=O 8936776 YGMFRTLOLGOMKJ-SFHVURJKSA-N 398.768 4.048 0 40 GIAB Cc1ccc(S(=O)(=O)CC(=O)c2ccc([C@@H]3CC3(Cl)Cl)cc2)cc1 9146243 SRKRBXLOXSBCEG-INIZCTEOSA-N 383.296 4.313 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)c3ccc(C)cc3)cc2c1 9307809 TUQPCBRTGGCCAI-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CN1C(=O)Cc2cc(-c3csc(-c4cccc(NC(=O)C5CC5)c4)n3)ccc21 9386485 OXEZSDPVJSDDFA-UHFFFAOYSA-N 389.480 4.345 0 40 GIAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccccc1 9595510 LLMOTGODNLVBOU-GJZGRUSLSA-N 398.507 4.393 0 40 GIAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccc(N2CCCC2)cc1 9608989 YCTOIINUHLDHHP-UHFFFAOYSA-N 378.520 4.328 0 40 GIAB COc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1 10138207 SBIRUESOVXKOIN-ZDUSSCGKSA-N 382.382 4.053 0 40 GIAB O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1cc(Cl)cc(Cl)c1 10941656 HMZHPQMOBFCOBY-UHFFFAOYSA-N 378.259 4.393 0 40 GIAB CN(CC(=O)NCc1ccccc1OC(F)(F)F)Cc1ccc(Cl)s1 11286969 XISXNHDUOPGOLD-UHFFFAOYSA-N 392.830 4.048 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc(C)s3)n2)cc1 11454388 NXPBZGYICYVRFJ-UHFFFAOYSA-N 385.514 4.111 0 40 GIAB Cc1ccc2c(c1)c(C)c(C(=O)N1CCC(O)(c3ccccc3C)CC1)n2C 12148716 LXAVFIZOSKATDG-UHFFFAOYSA-N 376.500 4.227 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cc(O)c(OCc2ccccc2)cn1 12168168 LDQXDSJHDJVBKG-UHFFFAOYSA-N 377.425 4.228 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)Cc4ccc(F)cc4)c3)cn2n1 12441221 QAYLDEYIAHKVIL-UHFFFAOYSA-N 390.418 4.034 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCn2ccc3ccccc32)c(C)c1 12544011 RFDQBCFQMJXKEY-UHFFFAOYSA-N 377.488 4.054 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2N2CCCCCC2)c(OC)c1OC 12738067 FFDBEYLGDJVDLE-UHFFFAOYSA-N 398.503 4.274 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(-n3nccc3C)cc2)cc1 12874129 NHHLENMLSOGIIR-AWNIVKPZSA-N 375.428 4.009 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12918089 ACVREHHSFIJOBE-GFCCVEGCSA-N 382.407 4.258 0 40 GIAB NC(=O)c1cc2cc(F)ccc2nc1[C@@H]1CCCN(C(=O)CCC2CCCC2)C1 13266627 FAINBQYJTSBNIR-MRXNPFEDSA-N 397.494 4.149 0 40 GIAB COc1cccc(CC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2Cl)c1 14018545 VPANWMSSQHZZBH-IBGZPJMESA-N 389.879 4.090 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2C(N)=O)C1 14093579 FWNFXDHDQCEMPX-SNVBAGLBSA-N 396.434 4.172 0 40 GIAB C[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2S1 14248155 OIJHULGWNXWSEQ-LBPRGKRZSA-N 397.468 4.214 0 40 GIAB O=c1[nH]n(-c2ccccc2)c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c12 16493701 NVYWOHQGEMUCND-UHFFFAOYSA-N 376.026 4.293 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3CC[C@@H](C)C[C@@H]3C2=O)cc1 17824362 BIVKITRJRSZAIZ-NJAFHUGGSA-N 377.440 4.140 0 40 GIAB Cc1ccc2c(CC(=O)N[C@H](c3cccc(F)c3)c3nccn3C)coc2c1C 18236359 UNPGAPFRJMHDSK-OAQYLSRUSA-N 391.446 4.371 0 40 GIAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(CC2CC2)C1 19448929 BMAUVIDVHDFHMH-VWLOTQADSA-N 391.559 4.308 0 40 GIAB CCC(=O)N1CCC[C@@H](c2[nH]c3ncccc3c2CN(C)Cc2ccccc2)C1 19498691 WAYYMRICDSPSIJ-LJQANCHMSA-N 390.531 4.311 0 40 GIAB CCOc1cccc2sc(NC(=O)CC[C@@H]3C(=O)Nc4ccccc43)nc12 19714411 MNKRYSXELLULMX-ZDUSSCGKSA-N 381.457 4.150 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)Cn1cc(C(=O)OC)c2ccccc21 21638106 IUMIQFHYLDGRDW-QGZVFWFLSA-N 382.485 4.025 0 40 GIAB Cc1cc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc(C(C)C)n1 21672495 RRRHQTLNYKPMRZ-UHFFFAOYSA-N 378.442 4.249 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 22229619 WUYJFUTYCUZPRK-UHFFFAOYSA-N 379.847 4.341 0 40 GIAB CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256828 PJJSNINHEFLVSM-UHFFFAOYSA-N 385.489 4.071 0 40 GIAB O=C(Nc1ccccc1SC(F)F)c1cccc(NC(=O)[C@H]2CCCO2)c1 22964076 SDYIZXSUFDMLNR-OAHLLOKOSA-N 392.427 4.371 0 40 GIAB O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 23142929 SRIPTXDJZAVEOF-CQSZACIVSA-N 382.464 4.199 0 40 GIAB O=S(=O)(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc2ccccc2c1 28233292 QLVGXIIWLXDQTI-UHFFFAOYSA-N 381.432 4.025 0 40 GIAB CCCCc1nnc(NC(=O)COc2c(C)cc(Br)cc2C)s1 28284394 SBQGKEMAZMLKHI-UHFFFAOYSA-N 398.326 4.278 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)no2)cc1 32624169 GNBPSHUNMBBGDZ-CYBMUJFWSA-N 385.395 4.071 0 40 GIAB CCc1cc(C)cc(OCCOc2ccc(/C=C3/SC(=N)NC3=O)cc2)c1 33419731 AFWKNTUDQFIOMN-CPNJWEJPSA-N 382.485 4.154 0 40 GIAB CCCCn1c(S[C@H](C)c2nc(C)no2)nc2sc(C)c(C)c2c1=O 36392748 LOTBUCUAWVPXKH-LLVKDONJSA-N 378.523 4.420 0 40 GIAB Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N(C)C3CCCCC3)c12 36618391 BYEZALIAYKWAEH-UHFFFAOYSA-N 393.443 4.332 0 40 GIAB O=C(CSc1ccc(F)cc1)NCC1CCN(Cc2cccs2)CC1 38584552 ZVMJZZNHACSRPD-UHFFFAOYSA-N 378.538 4.008 0 40 GIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 38771557 ZMEFQWUMHPLANW-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CCOc1ccc(CN(C)C(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1 40104818 MBEYIAQBGPBMGW-UHFFFAOYSA-N 395.503 4.294 0 40 GIAB C[C@H](c1ccccc1Cl)N(CC(=O)Nc1ccc2c(c1)OCCO2)C1CC1 40149511 MKIBQWDOTDEVSW-CQSZACIVSA-N 386.879 4.275 0 40 GIAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCc2ccc(O)cc2C1 41663285 UOGRGMSARTYIDC-UHFFFAOYSA-N 381.435 4.201 0 40 GIAB Cc1ccc(F)cc1NC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 42646241 ZHFMQNSZEGQTPG-UHFFFAOYSA-N 376.431 4.021 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)N2CCN(C)C[C@@H]2c2ccccc2)c1 48236305 CFXMWLVTIRZCBX-HXUWFJFHSA-N 383.492 4.005 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc2[nH]ccc2c1 51315158 IVIKWODBEPOTEW-UHFFFAOYSA-N 398.216 4.337 0 40 GIAB CCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1 57387108 NGMSDJOJOPPORU-UHFFFAOYSA-N 394.918 4.498 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2c(F)cccc2Cl)NC(=O)N1C 57458329 IYPOFOPGLHQBNW-QGZVFWFLSA-N 391.805 4.227 0 40 GIAB Cc1cc(NC(=O)CCSc2nn(-c3ccc(F)cc3)c(=S)s2)no1 58012614 YXPRJPFESNBBPQ-UHFFFAOYSA-N 396.494 4.220 0 40 GIAB Cc1ccc(-c2nc(NCCc3cnccn3)ncc2-c2ccc(O)cc2)cc1 65394838 OHYGTICLPDFKIC-UHFFFAOYSA-N 383.455 4.269 0 40 GIAB CC(C)Cn1ccc2cc(NC(=O)c3csc(-c4ncccn4)n3)ccc21 95393362 PDWRVFKVKXQIGV-UHFFFAOYSA-N 377.473 4.463 0 40 GIAB O=C(CN[C@H]1CCC[C@@H]1c1ccc(F)cc1)NCCc1nc2ccccc2s1 95941407 QUHANVLSAYSEBN-MSOLQXFVSA-N 397.519 4.020 0 40 GIAB CCc1cc(=O)n2nc(N3CCCCC[C@H]3/C=C/c3ccccc3)sc2n1 95945023 ZCZGGRHTMDBUJA-HHNLSAEISA-N 380.517 4.176 0 40 GIAB c1ccc2c(c1)OC[C@@H](c1nn3c(-c4cc5ccccc5o4)nnc3s1)O2 96193993 APPNNBCFKNMEQK-INIZCTEOSA-N 376.397 4.112 0 40 GIAB Cc1nn2c(O)cc([C@H](C)Cn3nccc3C)nc2c1-c1ccc(Cl)cc1 100775805 WKDJOQOXMOISKZ-GFCCVEGCSA-N 381.867 4.372 0 40 GIAB Cc1c(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C 101175565 PUPPCBDMRHGFTO-ZKNFIGSISA-N 393.531 4.420 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)sc2C)c1 102208495 YRKRYJBEGUFTCU-DIECFANBSA-N 384.501 4.421 0 40 GIAB Cc1c(C(=O)N(c2ccccn2)C2CCCC2)nnn1-c1ccc(F)c(Cl)c1 154550120 CRLNZPIJYARVTF-UHFFFAOYSA-N 399.857 4.353 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1 206448799 KIIZFRQBKUAESM-YHDSQAASSA-N 391.467 4.022 0 40 GIAB O=C(NCc1nc(-c2cccs2)no1)c1ccccc1OCc1ccccc1 218988473 ZKYFWJOCGBCWCG-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1ccccc1CN1CCCCC1 224840765 FTZBNSCPXSFGRJ-NRFANRHFSA-N 384.495 4.285 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1C1CCCC1 225011673 JAMKMDWLNCUIBI-RTWAWAEBSA-N 392.528 4.440 0 40 GIAB CCOC(=O)c1cccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)c1C 225065661 QAHRMGRCJNIEEA-UHFFFAOYSA-N 383.469 4.150 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225101653 CRSIOCPXYNNNMJ-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCSCc3ccccc3)ccc2c1 225428406 CDJJBYZIBNDYDQ-UHFFFAOYSA-N 387.526 4.060 0 40 GIAB O=S(=O)(NCc1ccc(Oc2nccs2)cc1)c1ccc(F)c(Cl)c1 225647945 WADCDDVYRBNGGP-UHFFFAOYSA-N 398.868 4.206 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1cccc2ccccc12 225798156 IYAYTKRDQCAXHT-UHFFFAOYSA-N 375.403 4.278 0 40 GIAB COc1cc(C(N)=O)cc(Br)c1OCc1cccc2ccccc12 226325371 JUSVRLDLSJPUOJ-UHFFFAOYSA-N 386.245 4.289 0 40 GIAB CCC[C@H]1CCN(C(=O)Cc2ccc(O)c(OC)c2)C[C@H]1Nc1ccccc1 257319208 VRHHZEUZTFKOJI-AZUAARDMSA-N 382.504 4.073 0 40 GIAB COc1cccc(CN2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306136316 PPYQHLZITCCUKM-NRFANRHFSA-N 399.498 4.180 0 40 GIAB Cc1c(F)cccc1NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1 409001401 IDYNCDWHLXDPSC-UHFFFAOYSA-N 376.431 4.021 0 40 GIAB CC(C)(C)OC(=O)c1cc(C(=O)Nc2cc(Cl)ccn2)nn1-c1ccccc1 511175912 UQSXWQSWFSOLSU-UHFFFAOYSA-N 398.850 4.128 0 40 GIAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)c2cccs2)cc1Cl 585146794 QLSWBHSHSOEGQS-AWEZNQCLSA-N 388.876 4.190 0 40 GIAB Cn1cc([C@@H]2CN(C(=O)CCc3ccc(F)c(Cl)c3)Cc3ccccc32)cn1 585409713 RLDYKECGKYKSEQ-IBGZPJMESA-N 397.881 4.320 0 40 GIAB Cc1ccc(OC2CCN(C(=O)c3ccc(-n4ccc(C)n4)cc3)CC2)cc1 604849979 DSQOXEAGNKDMAS-UHFFFAOYSA-N 375.472 4.173 0 40 GIAB CN(C(=O)c1cnn2c(-c3cccnc3)ccnc12)[C@@H]1CCC[C@H]1c1ccccc1 636017635 NWXHYCIOGLUKEN-SIKLNZKXSA-N 397.482 4.200 0 40 GIAB Cn1ncc(C2CC2)c1C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 665842480 MDMJFQVSOTXDQK-LJQANCHMSA-N 384.483 4.341 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1Cl)C[C@@H]1CCCO1 1330137 JAFKCCDQMRLGCJ-KRWDZBQOSA-N 397.858 4.268 0 40 GIAB Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(F)c(F)c3F)nn12 2183295 WGSDMQALYRMUPJ-UHFFFAOYSA-N 378.354 4.308 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c(Cl)c1 2207310 IFMQZPDXEZARDN-UHFFFAOYSA-N 376.869 4.076 0 40 GIAB COc1ccc(-c2nc3c4c5c(sc4nc(C)n3n2)CCCC5)cc1OC 2431940 KWEMJTXATUSSOI-UHFFFAOYSA-N 380.473 4.210 0 40 GIAB CCN(CC)[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccccc1 2500447 NPKQMNSCEOXHMN-FCHUYYIVSA-N 380.513 4.256 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2cccc(C)c2C)c1 2723080 OURDVDCUWFWHBN-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 3065914 OSDWKMRZINESOL-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C1CS[C@H](c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 3125665 DFYKNWGQRGOOMI-OAHLLOKOSA-N 396.693 4.450 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(Cl)cc(Cl)c1 3265605 XMUGHALILFKRMV-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB COc1ccc(NC(=O)[C@H](NCc2ccccn2)c2ccccc2)cc1Cl 3476781 WIFVCNRAELTFJE-HXUWFJFHSA-N 381.863 4.213 0 40 GIAB CC1=C(C(=O)O[C@H]2CC[C@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 4066381 SHEGXKQQQJYNOU-GRCBOLBRSA-N 376.884 4.336 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(F)c(F)c3)o2)cc1 4470291 XLGMIXCKJDITKU-SNVBAGLBSA-N 376.384 4.387 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCn2cccc2[C@@H]1c1ccc(F)cc1 4853897 AVOSSDIYESYOII-IBGZPJMESA-N 390.867 4.075 0 40 GIAB Cc1cc(C)n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2n1 5213368 PABNJHGDCPNAIL-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccc(Cl)cc1C)CC2 5423876 NFQNLWHIRKCMKA-AWEZNQCLSA-N 389.879 4.190 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1OCC 5441648 NEOQIFIXNYWGJV-UHFFFAOYSA-N 382.460 4.253 0 40 GIAB CC[C@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 5444810 VUDPZINYFLDCFP-VZJVUDMVSA-N 384.377 4.211 0 40 GIAB Nc1c(C(=O)NCCc2ccc(F)cc2)sc2nc(-c3ccncc3)ccc12 5660080 VMMFACOTAWNEDS-UHFFFAOYSA-N 392.459 4.052 0 40 GIAB COc1cc(OC)c(N[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1Cl 5959992 WHVXEHIHJCZNEZ-SUMWQHHRSA-N 388.895 4.351 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1OC 6035702 TURYVRSZXXJAQO-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB CCOc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1 6121669 HPXVGQJMYNQJAX-STTHAQSSSA-N 375.424 4.461 0 40 GIAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1cccc2ccccc12 6139178 TVVRSFQXBYXGFF-CQSZACIVSA-N 389.484 4.150 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)c(Cl)c1)CC3 6234858 YXFWIJRCWJHEIU-YRNVUSSQSA-N 387.222 4.346 0 40 GIAB CC(C)n1c(SCc2nc(-c3cccs3)no2)nc2ccccc2c1=O 7217296 LVCNCVPBZXTNMK-UHFFFAOYSA-N 384.486 4.381 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1c(C)cc(C)cc1C 7428366 PSFCOECYXHOJKK-UHFFFAOYSA-N 389.498 4.414 0 40 GIAB CC(C)CNC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7872834 CVJQUKCHDPBXMZ-CYBMUJFWSA-N 383.521 4.014 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc(CN2CCCC2)cc1 7923689 PSDNQTXDONEFQX-UHFFFAOYSA-N 393.314 4.284 0 40 GIAB CC[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(Br)cc1 7990115 FHADRNTXFVENET-HNNXBMFYSA-N 377.282 4.478 0 40 GIAB CCc1ccccc1NC(=O)COc1ccc(C(=S)N2CCCC2)cc1OC 8088378 UYPDMDURDFHSFU-UHFFFAOYSA-N 398.528 4.046 0 40 GIAB Cc1cccc2sc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)nc12 8329149 YXXJHHHPFBTBCA-UHFFFAOYSA-N 387.892 4.407 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)Sc1nnc2ccc3ccccc3n12 8845907 MPYSZBIRWDFHCD-CQSZACIVSA-N 392.484 4.401 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCC[C@@H]1C 10129720 NZVKUUVONPVFIW-SCWSEQNSSA-N 399.535 4.156 0 40 GIAB Cc1ccc(N(C(=O)c2cc(=O)c3ccccc3o2)C(=O)N2CCCCC2)cc1 10254544 UBFDFJKUYUVJBF-UHFFFAOYSA-N 390.439 4.354 0 40 GIAB Cc1sc(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)NCc1ccncc1 11865738 UCSCVBAGDDCJJC-UHFFFAOYSA-N 393.390 4.342 0 40 GIAB CC(C)[C@H]1c2cccn2CCN1C(=O)CCCc1nc(-c2ccccc2)no1 12220112 CODMZGATVDEHDP-NRFANRHFSA-N 378.476 4.100 0 40 GIAB CCc1[nH]c2ccc(C(=O)N3CCC(O)(c4ccccc4C)CC3)cc2c1C 12290304 HCVWFANCJQNWKB-UHFFFAOYSA-N 376.500 4.471 0 40 GIAB Cc1cc2oc(C(=O)N3CCn4c(C)ccc4[C@H]3C(C)C)cc(=O)c2cc1C 12290534 MKBSXOOWAZZGMC-JOCHJYFZSA-N 378.472 4.373 0 40 GIAB Cc1ncc(CN2[C@H](COc3cccc(C(F)(F)F)c3)[C@H]3CC[C@@H]2C3)cn1 12408038 NCTYQIORPXTQPL-KVSKMBFKSA-N 377.410 4.236 0 40 GIAB CCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12759725 QPFHQOQHECHZNK-IOFSEFHDSA-N 380.532 4.395 0 40 GIAB Cc1cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(C)[nH]1 12920743 AZNUTITYJBXCFQ-UHFFFAOYSA-N 381.432 4.092 0 40 GIAB CC(C)c1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cnn1-c1ccc(Cl)cc1 12986446 RUTWLGYDWJYYBH-UHFFFAOYSA-N 395.850 4.071 0 40 GIAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 13687170 WGHLVFGYFCDMQV-QAPCUYQASA-N 390.867 4.466 0 40 GIAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)C2CC2)cc1OC 14608063 PFUTVRWLRPIWFQ-FQEVSTJZSA-N 377.444 4.150 0 40 GIAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)-c1ccccc1C2 15757479 JFUZWJCNXKSERP-UHFFFAOYSA-N 398.462 4.402 0 40 GIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)C2CCCC2)c2cccs2)ccc1F 15780989 WLHKRZBPJUOZJU-GOSISDBHSA-N 395.521 4.017 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccccc1)N(C)C 16599301 YNOHARVRHTXJIW-GUYCJALGSA-N 381.303 4.180 0 40 GIAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)c1ccccc1 18209760 HSNNGRZIBLGUMY-CZUORRHYSA-N 390.365 4.413 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@H]2c2ccnc3cc(C(C)(C)C)nn23)cc1 19209574 PUKIQDICDJYTHL-SFHVURJKSA-N 376.504 4.241 0 40 GIAB COc1cccc(CN2CCC[C@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)c1 19446666 ZKHZGQPOXIOMLL-GBXCKJPGSA-N 395.547 4.206 0 40 GIAB COc1cc(C)c(-c2csc(NC(=O)[C@H](C)n3nc(C)cc3C)n2)cc1C 19660620 UVMCOZHZNGWVQB-HNNXBMFYSA-N 384.505 4.449 0 40 GIAB CCN1CCc2nc(NC(=O)c3cc4c(s3)CCCCCC4)sc2C1 21294265 GLXZMZWKOKYBFH-UHFFFAOYSA-N 375.563 4.494 0 40 GIAB COCCCNC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccc(Cl)cc1 21361664 GRAZFZWESASMHP-UHFFFAOYSA-N 399.878 4.148 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)sc2Cl)c1 21631500 RWVDYPDRVROWQU-VIFPVBQESA-N 386.256 4.442 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)C(=O)Nc2cccc(Br)c2)cc1C 22540683 IASWBAISVINLGV-CQSZACIVSA-N 389.293 4.190 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1 30027999 ASESYIYIAQWKIW-UHFFFAOYSA-N 396.468 4.493 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2o1 32818742 GQDFDJKKHOUQRP-UHFFFAOYSA-N 381.457 4.422 0 40 GIAB Cc1ccc(-n2cc3c(n2)NCCc2cnc(N4C[C@H](C)C[C@@H](C)C4)nc2-3)cc1 32918696 AIDKXPABMTWMAF-IAGOWNOFSA-N 388.519 4.088 0 40 GIAB O=S(=O)(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1 33047768 CWFOZVHHFFFEOR-GOSISDBHSA-N 382.510 4.340 0 40 GIAB Cc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NC[C@H]3CCCO3)cc2c1 35288812 XUBWWHIDPGHVRR-QGZVFWFLSA-N 388.471 4.051 0 40 GIAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 35313913 ZBBNXNXBDVZSAG-UHFFFAOYSA-N 390.892 4.358 0 40 GIAB Cc1ccccc1CN(CCCn1ccnc1)Cc1ccnn1[C@@H]1CCCCO1 36740167 CEBAELXHWLRDTE-QHCPKHFHSA-N 393.535 4.180 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3nnc(C4CC4)s3)c12 40128851 MCTIMHVGRGVLDS-UHFFFAOYSA-N 396.520 4.353 0 40 GIAB O=C(NCCCn1ccnc1)c1cc2sccc2n1Cc1ccccc1Cl 40285583 DWJHKUQQUFGSTM-UHFFFAOYSA-N 398.919 4.421 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3cc(-c4ccc(C)cc4)no3)no2)cc1 40324417 MGDPMOYNGRITTG-UHFFFAOYSA-N 389.411 4.244 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1csc(NC2CCCC2)n1 44919678 YJMZRRUILWNTEY-UHFFFAOYSA-N 385.518 4.192 0 40 GIAB COc1cc(/C=C/C(=O)N2[C@@H](C)CC2(C)C)ccc1OCc1c(C)noc1C 48274854 LOHKXTYXUPOJKH-PLWJUESGSA-N 384.476 4.292 0 40 GIAB COC1CCN(C(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)CC1 48360869 LFPFZYFFFZAJJK-UHFFFAOYSA-N 392.908 4.213 0 40 GIAB O=C(NCc1cccc(Br)c1)c1cc(-c2cccc(Cl)c2)[nH]n1 57413705 WZLZHZVAQBEAPF-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cccc(C)c2)c(-c2cccc(Cl)c2)n1 57527610 BQRXXFUAUYJYQT-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB CCN(c1ccc(C(=O)NCc2cccnc2OCC(F)(F)F)cc1)C(C)C 60300191 CUZAJNONYMFLEL-UHFFFAOYSA-N 395.425 4.187 0 40 GIAB CCOCCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O 67259181 IPMMODIMHWPZED-UHFFFAOYSA-N 390.455 4.394 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cc(OC)c3cc(F)cc(C)c3n2)cc1OC 72329528 VGTYGBRZLRDTIS-CYBMUJFWSA-N 398.434 4.199 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1)N1CCCCC1 72348709 XGBXNPHAZUPCGS-FQEVSTJZSA-N 395.522 4.003 0 40 GIAB Cc1ccc(Cl)cc1S(=O)(=O)NCc1cccc(Oc2ccccn2)c1 96382777 VLFAMJGPHJCYPF-UHFFFAOYSA-N 388.876 4.314 0 40 GIAB CCN1C(=O)[C@@H](Cc2cc(OC)ccc2OC)c2cc(Br)ccc21 101014158 RSDMDJZDUAANFD-INIZCTEOSA-N 390.277 4.159 0 40 GIAB CC(C)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(Cl)cc1)n2C 101022433 WNTUADKEQVDQLJ-ZPHPHTNESA-N 380.922 4.306 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2 102999248 CPLCIEQZFQUVJY-JLNYLFASSA-N 390.936 4.225 0 40 GIAB CN1CC[C@H](NC(=O)Cc2c(F)cccc2Cl)[C@H]1c1ccc(Cl)cc1 107541953 IJHLXQBYWPNKRV-PKOBYXMFSA-N 381.278 4.237 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1sccc1S(=O)(=O)C(F)F 108150223 LVJYPAMYODVASN-UHFFFAOYSA-N 385.335 4.016 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1cc(C)cc(C)c1 219554830 XRDCCPURYAQOAF-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222506544 HEGVUNLLXGRQML-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222711963 MNXFZUPWAGCNKG-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222747621 AEFDRVFNBMPVMM-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(C)=O 222887861 RMUBXPSQBIMPGE-UHFFFAOYSA-N 378.519 4.291 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCCC(C)C)c1ccccc1 223548251 OQSJBZFYAXGHLD-QHCPKHFHSA-N 396.531 4.337 0 40 GIAB CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224008506 KCZZXVSBLIQPFT-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224557888 RDKPFKSWTBQWHA-UHFFFAOYSA-N 398.459 4.116 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225172206 UDBJOLZHKIMAOQ-SJORKVTESA-N 386.923 4.215 0 40 GIAB Cn1cc([C@@H](O)CNC(=O)c2ccc(-c3ccsc3)cc2)c2ccccc21 225621230 NOOLDWCUIVXURU-NRFANRHFSA-N 376.481 4.370 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1 225653191 WVLNQGADHIYYPI-SFHVURJKSA-N 381.516 4.480 0 40 GIAB COc1cc(CO)cc(CSC)c1OC(=O)c1cccc(Br)c1 226288946 VGJKIKDGDLWGRY-UHFFFAOYSA-N 397.290 4.032 0 40 GIAB C[C@@]1(CNC(=O)c2ccc(C(=O)O)cc2)CCC[C@@H](O)C[C@H](c2ccccc2)C1 257228989 FWCLMBNAKVTBAH-YZUZCNPQSA-N 395.499 4.230 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCC(C)CC1 260816736 PCLTUTSTDSKXKE-KPRXVCGWSA-N 388.552 4.331 0 40 GIAB Cc1nc2c(n1C(C)C)CN(Cc1cccnc1)CC21CCN(CC(C)C)CC1 306131360 KCKNRYLJDYRRJT-UHFFFAOYSA-N 395.595 4.173 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)N[C@H](C)c3ccccc3)C(=O)[C@H]2C1 408680355 HQPZKVTWXIPYIH-KPFFTGBYSA-N 388.467 4.023 0 40 GIAB COCCn1c(C)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1C 409129194 FYZJHNBXAKOUTP-RGEXLXHISA-N 384.501 4.030 0 40 GIAB CC(C)C1=NN(C(=O)CSCc2ccccc2Cl)[C@@](O)(C(F)(F)F)C1 409177727 GRIOAEZHKYDTGU-HNNXBMFYSA-N 394.846 4.068 0 40 GIAB CC(C)c1cccc(-c2ccc(C(=O)N3CCC[C@H](c4cc[nH]c(=N)n4)C3)o2)c1 509872124 SKUMHNDEPYNVOL-SFHVURJKSA-N 390.487 4.292 0 40 GIAB CN1C/C(=C\c2scnc2C2CC2)c2nc3ccccc3c(C(=O)O)c2C1 559974854 UIMHOANKUCDLDD-MDWZMJQESA-N 377.469 4.253 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC[C@@H](c1ccco1)c1cccs1 585147720 NVXGMGAYWUGMKE-INIZCTEOSA-N 395.459 4.443 0 40 GIAB C[C@H](c1nc2ccccc2s1)N1CCN(Cc2cccc3[nH]ncc23)CC1 628122712 JJVDSTGFMVMGCM-OAHLLOKOSA-N 377.517 4.051 0 40 GIAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(Cc1cccnc1)C2 643559181 PJBHTWJHDYNBNE-DEOSSOPVSA-N 393.531 4.047 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6c[nH]nc6C5)(C4)C2)C3)cc1C 676791217 SGQJRDMCCYRWNM-WWVRUBFXSA-N 389.543 4.449 0 40 GIAB Cn1cnc2ccc(C(=O)N3CCC[C@@]3(C)c3ccc(C(F)(F)F)cc3)nc21 1151859457 CGQOPZWIZSNXNW-IBGZPJMESA-N 388.393 4.139 0 40 GIAB Cc1ncc(CC(=O)N2CCC(c3ccc4cc(C5CC5)cnc4n3)CC2)s1 1890240355 RKHDLSWJUPEVSF-UHFFFAOYSA-N 392.528 4.221 0 40 GIAB O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 918419 DLEQGZDICWWBNO-DOMZBBRYSA-N 382.386 4.199 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CC[C@@H](C)C2 974690 ZNVTXJCMCCLVLF-LLVKDONJSA-N 387.457 4.000 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 1379859 KPGNHIDQDNYKSC-KRWDZBQOSA-N 392.286 4.306 0 40 GIAB CSc1nnc2c(n1)O[C@@H](c1ccccc1OC(F)F)Nc1ccccc1-2 3187763 FHAQSLYHHKKLPX-HNNXBMFYSA-N 388.399 4.365 0 40 GIAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 4104876 BIFACLOIZIKJPO-HREYXILYSA-N 384.516 4.433 0 40 GIAB biogenic,in-vitro COc1cc(C(=O)Nc2ccccc2N2CCC(C)CC2)cc(OC)c1OC 4704004 NQTGYOIINHDRNG-UHFFFAOYSA-N 384.476 4.201 0 40 GIAB COc1cc(CNC[C@@H]2CCCO2)ccc1OCc1c(F)cccc1Cl 5019809 HAYMRRFMNMTFMJ-HNNXBMFYSA-N 379.859 4.335 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C/c3cccc(OC)c3OC)C2=O)cc1 5967551 TXKBLHBUCZCHAY-SFQUDFHCSA-N 385.441 4.343 0 40 GIAB C[C@@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccccc1F 6220148 PGPKFKSKIBOPKK-MRXNPFEDSA-N 392.430 4.162 0 40 GIAB CCOc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 6242822 IBVZZBQKKXGPEF-UHFFFAOYSA-N 394.393 4.193 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 6307263 RNZSVVBDBPSQLX-UHFFFAOYSA-N 397.500 4.172 0 40 GIAB O=C(COc1ccc(-c2ccc(Br)cc2)cc1)NCc1ccco1 6345910 FHFCLKIRZHLKKK-UHFFFAOYSA-N 386.245 4.404 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1nn(-c2ccc(Cl)cc2)ccc1=O 6661754 LYJFLSVWTXWVCF-UHFFFAOYSA-N 394.645 4.445 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3)c2)C1 6680886 QBILVISKLPEJMC-GFCCVEGCSA-N 398.937 4.074 0 40 GIAB COc1cccc(/C=C/C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1OC 6886716 WIJAUALDSDMSLI-PKNBQFBNSA-N 394.423 4.184 0 40 GIAB Cc1ccc(NC(=O)CSc2nccn(-c3cccc(Cl)c3)c2=O)c(C)c1 6915381 DPTXGSMLDMGADZ-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB CCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1-c1ccc(C(=O)O)cc1 6945399 CPZGXUMFJZFAGO-JXAWBTAJSA-N 385.423 4.284 0 40 GIAB CCOc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 7614704 IFVWPUYUJHEVKH-UHFFFAOYSA-N 382.441 4.119 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Cl)cc1 7615817 PYOQMFGRWKSXBP-UHFFFAOYSA-N 381.862 4.142 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 7996249 QJEWVITUTAJQMG-UHFFFAOYSA-N 392.528 4.123 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)Oc1ccccc1 8090447 GWGIAQDNYVAVSN-HNNXBMFYSA-N 382.489 4.169 0 40 GIAB COc1ccccc1-c1noc(COc2cc3oc(=O)cc(C)c3cc2Cl)n1 8224989 JKZNTJBSNLXIMH-UHFFFAOYSA-N 398.802 4.392 0 40 GIAB CNCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 8376951 JUFUXZBIXVGNHN-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C)ccc2C)c(C)c1 8417591 AOVDIMQKESXQGD-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccccc3F)c(=O)[nH]c12 9237335 HTKBOTIUOPVTEB-UHFFFAOYSA-N 390.414 4.411 0 40 GIAB CCCC1=C(C(=O)OC)[C@@H](c2cccc(C#N)c2)NC(=S)N1c1ccccc1 10351394 PLTRQZHYZXCJMD-HXUWFJFHSA-N 391.496 4.221 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3ccc(C)cc3C)n2)o1 10825669 JLORLGUFTQCVLV-UHFFFAOYSA-N 397.500 4.227 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)Cc2cccs2)c2ccccc2)c1 11297986 NLALMWRUQIVOOA-HXUWFJFHSA-N 381.453 4.222 0 40 GIAB Cc1cc(-c2cnc(NCc3ccccc3-n3ccnc3)nc2-c2ccco2)on1 12087617 BQOIKQBTTOXQFH-UHFFFAOYSA-N 398.426 4.498 0 40 GIAB CC(C)c1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)CCC2CCCCC2)n1 12125948 GUPUTWOKCMHWTR-UHFFFAOYSA-N 397.523 4.255 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)s2)c1 12296360 ZLIOQFUWHUSKEL-PKOBYXMFSA-N 399.560 4.121 0 40 GIAB biogenic Cc1cc(C)c(NC(=O)CNc2nn3cc(-c4ccccc4)nc3s2)c(C)c1 12520729 XKFBKPDPGHZYCO-UHFFFAOYSA-N 391.500 4.434 0 40 GIAB CCOc1ccc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)[nH]c2c1 12529843 VFGQFJYBPGZEQT-OAHLLOKOSA-N 383.517 4.191 0 40 GIAB CCc1ccc(OCC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1 12535901 XMSMPQMSTZHWPR-IBGZPJMESA-N 383.517 4.115 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1sc(-c2ccccc2)nc1C 12811736 RYOWLNDUMXVGQS-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB COc1cc(NC(=O)c2cccc(OCc3csc(C)n3)c2)cc(OC)c1 12935244 GPHSSJKQIXFUMT-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB Cc1ccccc1CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccco1)C3 13634330 YQUMWPUULJCHHZ-OAHLLOKOSA-N 390.468 4.231 0 40 GIAB COc1cccc(N2CCN(C(=O)c3sc(-c4ccccc4)nc3C)CC2)c1 13725417 DOBRXIDFDKWTQW-UHFFFAOYSA-N 393.512 4.090 0 40 GIAB O=C(CSc1ccc(Cl)cc1)NCc1nc(-c2ccccc2Cl)no1 13725704 PMPJXSRQTQCSOZ-UHFFFAOYSA-N 394.283 4.452 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCC(C)(C)N2CCCCC2)cc1 14190450 ASJRDCIZYBWLIU-UHFFFAOYSA-N 375.513 4.028 0 40 GIAB Fc1ccc(-c2nnn(CN3CCc4sccc4[C@H]3c3cccs3)n2)cc1 14248673 BZNVUKBANCKOPQ-SFHVURJKSA-N 397.504 4.207 0 40 GIAB COc1cc(OC)c(C(=O)N(c2ccccc2)c2nc(C)cs2)cc1OC 14586879 SLMGVYOAMBKNQK-UHFFFAOYSA-N 384.457 4.456 0 40 GIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1O[C@@H](C)CC 15008988 PWMOCXABKJIPKX-DABDWFRDSA-N 394.496 4.033 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(C)(C)[C@H]1C(=O)N(c2ccccc2)N=C1C 16607673 YDMZXGPBPJQQPH-BGYRXZFFSA-N 388.471 4.090 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 17325734 PWQABPTZUXLQGV-QZTJIDSGSA-N 375.472 4.097 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 18241150 XYJKQJSCQJQMTK-IRXDYDNUSA-N 397.858 4.281 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)c2cccc(F)c2F)on1 19121404 QDWJOEAHPDVJDB-MRXNPFEDSA-N 386.402 4.029 0 40 GIAB COc1ccccc1CCC(=O)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21 19569877 DIWRQBHGHUWDLW-TZBSWOFLSA-N 392.543 4.155 0 40 GIAB Cc1nn([C@@H](C)CC(=O)N[C@H](c2ccncc2)c2cccs2)c(C)c1Cl 19577556 HUJRZQUXFLGYSG-HXPMCKFVSA-N 388.924 4.467 0 40 GIAB CNc1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2ccncc2)n1 19592277 IIPIEJSCWAXUFM-SFHVURJKSA-N 377.467 4.099 0 40 GIAB Cn1cc(CCNC(=O)c2c[nH]nc2-c2ccccc2)c2cc(Cl)ccc21 19663400 CGUGLGZIKZVMAO-UHFFFAOYSA-N 378.863 4.194 0 40 GIAB COc1cccc(Cc2cc(C)nc([C@H]3CCCN3Cc3ccnn3C)c2)c1 19691990 AQCYHONDNVGZDR-HSZRJFAPSA-N 376.504 4.060 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)Cc4ccccc4)cc3n2)cc1Cl 20610803 OFYWBZWBSJSLSR-UHFFFAOYSA-N 392.846 4.264 0 40 GIAB O=C(CCC(=O)N1CCc2[nH]c3ccccc3c2C1)NC1CCCCCCC1 20761590 RWTMVMAQAKKVIJ-UHFFFAOYSA-N 381.520 4.062 0 40 GIAB biogenic Cc1ccccc1COc1ccc([C@@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1 20898830 PERQHMZPOSVHHD-FQEVSTJZSA-N 379.485 4.380 0 40 GIAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCC[C@@H](C)C3)c(O)n2n1 22626094 SBKVRWLEOAJXDC-ABAIWWIYSA-N 376.913 4.280 0 40 GIAB CCN1CCC[C@H]1CN(Cc1cccnc1)Cc1ccc(OC)c(OC(C)C)c1 22931887 BLGBPAVHTWPNKY-QFIPXVFZSA-N 397.563 4.364 0 40 GIAB CC1(C)Cc2cccc(OCCNC(=O)c3cc(F)c(F)cc3Cl)c2O1 24449119 BYJGAOMCXAMKPO-UHFFFAOYSA-N 381.806 4.141 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)CN3CCCCCC3=O)s2)c1Cl 26039569 NQKDWIINBMNBGU-UHFFFAOYSA-N 391.924 4.037 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(C(=O)N(C)C)cc3)ccc2c1 27224660 YOOIMPFOFHVJRR-HNNXBMFYSA-N 376.456 4.292 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)N[C@H](c3cccs3)C3CCCC3)CC2=O)cc1 32397753 ZSYAACGEWJKWHL-KKSFZXQISA-N 398.528 4.157 0 40 GIAB C[C@H](OC[C@@H](O)CN1CCC(c2ccc(O)cc2)CC1)c1ccc(Cl)cc1 32895621 NWZKWPVUZHVZCA-AOMKIAJQSA-N 389.923 4.364 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 33820743 KXGVEGMKQFWNSR-QVJCARKASA-N 392.580 4.478 0 40 GIAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@@](Cc2ccc(Br)cc2)(C(=O)O)C1 35571479 UZAOGJFKELZIGV-SFHVURJKSA-N 398.297 4.094 0 40 GIAB O=C(NC1CCCCCC1)c1cccc(NS(=O)(=O)c2cccs2)c1 40142964 YUZXMNPAVCAMQS-UHFFFAOYSA-N 378.519 4.002 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1C 44039431 GFFQRYSAFJERPR-UHFFFAOYSA-N 382.851 4.353 0 40 GIAB CCN(C(=O)CSc1nc(C)c(C)n1CCOC)c1cccc2ccccc12 46028958 BPJXQMDMVVBCSA-UHFFFAOYSA-N 397.544 4.445 0 40 GIAB Cc1cccc(-c2noc(C3CCN(CC(=O)Nc4ccccc4C)CC3)n2)c1 49403192 KPVYZKDWSSCIAD-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB CCOC(=O)C1CCN(Cc2c(-c3ccc(C)cc3)nc3sccn23)CC1 57255084 NZUYXAHATZYKDP-UHFFFAOYSA-N 383.517 4.146 0 40 GIAB Cc1ccc(-c2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=S)[nH]2)cc1 57395060 WERNKFYAFXWELC-UHFFFAOYSA-N 399.951 4.349 0 40 GIAB O=C(CCOc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2F)CC1 58553675 HBKXVYOWSRNZOP-UHFFFAOYSA-N 390.886 4.029 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC[C@@H]1CCCc2ccccc21 61853082 LTLSRDKQYSGNNX-FQEVSTJZSA-N 391.515 4.345 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NC[C@@](C)(O)CCc1ccccc1 61975792 CCZYDXQDUDYECV-DEOSSOPVSA-N 377.484 4.352 0 40 GIAB O=C(NC1=NCCS1)c1ccccc1OCc1ccc(Cl)cc1Cl 69483040 MBNTWHDECCUQOF-UHFFFAOYSA-N 381.284 4.405 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(SC(C)C)nc2)cc1 72217491 JGMSBSOPTDLYER-SFHVURJKSA-N 376.547 4.416 0 40 GIAB CCc1ccc2nc(NC(=O)NCc3nc4cc(F)ccc4n3C)sc2c1 72305817 LEOXAIOYZASBOI-UHFFFAOYSA-N 383.452 4.206 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@@H]([C@H](NC(=O)C2CC2)c2ccccn2)C1 72398563 PJTRSEHMOFUPPA-DMJRHOSBSA-N 389.543 4.464 0 40 GIAB C[C@H]1CN(C)c2ccccc2CN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1 79061632 YWBMNIAHQLGFGX-AWEZNQCLSA-N 399.420 4.402 0 40 GIAB CC(C)(CCC(=O)OC(C)(C)C)NC(=O)Nc1ccc2c(c1)OC(C)(C)O2 79104214 YWYFZHIQPHLCEH-UHFFFAOYSA-N 378.469 4.216 0 40 GIAB O=C(N1CCC[C@H]1c1nc(-c2ccccc2)no1)C1(c2ccc(F)cc2)CC1 91649684 UPAMLGYFMHBTQW-SFHVURJKSA-N 377.419 4.271 0 40 GIAB O=S(=O)(Nc1nnc(-c2ccccc2)o1)c1ccccc1-c1ccccc1 95944004 ZHBKLOCPVSOVDD-UHFFFAOYSA-N 377.425 4.204 0 40 GIAB C[C@@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(N2CCCCCCC2)c(F)c1 96008202 YVRAKJAHKFPBKM-MRXNPFEDSA-N 389.515 4.230 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053305 SEGUSSCNIWUZNM-GOSISDBHSA-N 382.504 4.095 0 40 GIAB CCCc1ccc(C(=O)N2[C@H]3CC[C@@H]2CC(S(=O)(=O)c2ccccc2)C3)cc1 96104146 LXUURPJFSCMILP-RLAPIPATSA-N 397.540 4.249 0 40 GIAB COc1cccc(-c2ccc3c([C@H]4CCCN4Cc4nccs4)nnn3c2)c1 96267925 AWJHIEYMCCAAQR-GOSISDBHSA-N 391.500 4.199 0 40 GIAB CN1C(=O)CCc2cc(C(=O)Nc3ncccc3OCC3CCCCC3)ccc21 97022143 RRFIGHSNVMPBEI-UHFFFAOYSA-N 393.487 4.202 0 40 GIAB Cn1ccnc1SCc1ccc(C(=O)Nc2ccc(-c3ncco3)cc2)o1 97032317 GSTWURMIXKJXBH-UHFFFAOYSA-N 380.429 4.213 0 40 GIAB C[C@@]12CC3CC(C(=O)CN4CCN(Cc5ccccc5)CC4)(C1)C[C@@](C)(C3)C2 101024242 VNNWMHZYOKLMHR-LWXYIGGYSA-N 380.576 4.370 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219328955 FCFZENJLXLAFBK-MRXNPFEDSA-N 389.814 4.003 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 222485486 VUPZQHGLKHSKMG-IBGZPJMESA-N 388.511 4.244 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223405376 NQSBVKRFGJCISJ-FQEVSTJZSA-N 384.495 4.090 0 40 GIAB S=C(NCC1(c2ccccc2)CCCC1)Nc1cnc(Br)cn1 223973206 GMTZDBRRLFTOFZ-UHFFFAOYSA-N 391.338 4.038 0 40 GIAB CCOc1ccc(CNC(=O)Cc2cccc(Br)c2)cc1OCC 225620104 GJQCPBKJAMYVHE-UHFFFAOYSA-N 392.293 4.105 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(CC(C)C)OCC)ccc1OC(C)C 225818858 FHYXYKORQUTNJD-NRFANRHFSA-N 379.497 4.430 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)cc1 226243591 FCSNVAMUEPYDKW-UHFFFAOYSA-N 393.306 4.152 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)cc(Br)c1O 226243711 SIYXKDAECCCCLV-UHFFFAOYSA-N 399.697 4.243 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc2oc(-c3cc(OC)cc(OC)c3)nc2c1 226283847 WPMOHTICDFPILR-UHFFFAOYSA-N 394.349 4.427 0 40 GIAB NC(=O)c1cn(C(=O)c2cccc3c(Br)cccc23)c2ccccc12 226366085 GJIDAJVLYNSCGM-UHFFFAOYSA-N 393.240 4.344 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)s1 257231901 GIQMQJMVBUUFLS-MRXNPFEDSA-N 399.491 4.498 0 40 GIAB Fc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4ccccc4F)C2)OC3)cc1 306139216 SSICULXSHNCWRX-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB CC(C)CC(=O)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC(C)C)c12 306143442 YCKYJFSQFJUIMZ-UHFFFAOYSA-N 381.520 4.462 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408547432 JLCYJFQTDMZLLK-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB O=C(Nc1ccccc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408697198 FXYNZLRQGRXYIX-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)N(C)C1=S 409032730 MXMBXUADXFFFBU-ATVHPVEESA-N 386.904 4.339 0 40 GIAB O=C(C[C@@H](c1ccsc1)n1cccc1)NCCn1cnc2cc(Cl)ccc21 524735399 AGBJTRHPOMYZHH-IBGZPJMESA-N 398.919 4.349 0 40 GIAB CC[C@H](c1ccccc1)N(CC)CC(=O)Nc1cc(OC)c(OC)c(OC)c1 532935312 YXWXQTKLFCZDCV-GOSISDBHSA-N 386.492 4.124 0 40 GIAB Cc1cncc(/C=C/c2nc(-c3ccc(I)cc3)no2)c1 547048343 PSVHZPMEXVWWEL-FARCUNLSSA-N 389.196 4.215 0 40 GIAB O=C(Cc1cscn1)N1CCC(COc2ccccc2C(F)(F)F)CC1 585107789 RTQBMLZVPZYJAI-UHFFFAOYSA-N 384.423 4.022 0 40 GIAB O=C1CCc2cc(NC(=O)N3CC(Cc4ccccc4Br)C3)ccc21 626576422 VHZUCYOCVSVNRI-UHFFFAOYSA-N 399.288 4.284 0 40 GIAB CS(=O)(=O)Nc1ccc(-c2csc(Nc3cccc(F)c3F)n2)cc1 677233984 QPFSRKYNRJJSIP-UHFFFAOYSA-N 381.429 4.203 0 40 GIAB O=C(CCc1ccccc1F)N1CCC2(CCN(Cc3cccnc3)CC2)CC1 1565555120 SMTUVJYVAXRNMS-UHFFFAOYSA-N 395.522 4.058 0 40 GIAB CCn1ncc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c1C 1615153303 BXDDCASJBNESPO-PMACEKPBSA-N 384.499 4.013 0 40 GIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nc2ccccc2s1 2647274 YHBAMFJXGBZNAR-UHFFFAOYSA-N 395.267 4.076 0 40 GIAB aggregator CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1C 888214 NEXNZWCCPSSNEQ-UHFFFAOYSA-N 380.517 4.236 0 40 GIAB COc1ccccc1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1 892474 PKEZCKRVGHYFHH-UHFFFAOYSA-N 384.439 4.259 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc2c(c1)OCCCO2 32908313 IFRYEXUUEGTWKD-UHFFFAOYSA-N 397.456 4.181 0 40 GIAB O=C1CC[C@H](C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)N1 2522498 ZKGMBAZWQLUSMW-GSVOUGTGSA-N 377.438 4.138 0 40 GIAB COc1cc(-c2cc(C(=O)NCC(C)C)c3ccccc3n2)cc(OC)c1OC 3217448 AENPCBOUMSLDNQ-UHFFFAOYSA-N 394.471 4.313 0 40 GIAB Cc1[nH]c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc1Cc1ccccc1 4485582 XXDOWEJVCJGDGU-AWEZNQCLSA-N 383.492 4.418 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Oc3ccc(Br)cc3)c2O1 6153247 FUPZWTHWOGDBJL-UHFFFAOYSA-N 377.234 4.147 0 40 GIAB CCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 6597453 YISCGNNTLNPQQE-KRWDZBQOSA-N 396.487 4.256 0 40 GIAB c1ccc(-c2nc3ccccn3c2CN2CCN(Cc3ccsc3)CC2)cc1 22927086 QLOQPBUILLVSBR-UHFFFAOYSA-N 388.540 4.381 0 40 GIAB C[C@]1(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)Cc2ccccc2C(=O)O1 23042319 UZVFRVQWZWCBDA-SIKLNZKXSA-N 395.455 4.265 0 40 GIAB COc1ccc(C(=O)C2CCN(Cn3cnc4cc(C)c(C)cc43)CC2)cc1 12544193 PGAKRZUPGFNEKG-UHFFFAOYSA-N 377.488 4.214 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccccc1OC)CO3 54278248 KNXKKZYHQPPYOO-UHFFFAOYSA-N 379.456 4.415 0 40 GIAB biogenic COc1cccc(NC(=O)[C@@H](C)Sc2nc(Cc3ccccc3)c(C)[nH]2)c1 9946676 CXRDAXFWPSMTEJ-OAHLLOKOSA-N 381.501 4.437 0 40 GIAB CCc1c(C(=O)Nc2cccc(NC(C)=O)c2)cnn1-c1cccc(Cl)c1 24488685 JHKPPRYCOKOQEK-UHFFFAOYSA-N 382.851 4.299 0 40 GIAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(c2ccccc2)CC1 22245416 USCCBPFKPQAJST-UHFFFAOYSA-N 392.528 4.182 0 40 GIAB CC(C)n1nc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c2ccccc2c1=O 57565171 RLBJUKFLTHTIEE-UHFFFAOYSA-N 391.258 4.119 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)cc1=O 57526864 VKWGLAYZGWVBHY-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB CC[C@H](C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccccc1 3350417 JAUUTOMSWSVTGM-INIZCTEOSA-N 378.453 4.146 0 40 GIAB COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1 3441983 DJQGERRJKDXQOC-UHFFFAOYSA-N 378.457 4.282 0 40 GIAB CCOc1ccc(CCNC(=O)c2ccccc2C(F)(F)F)cc1OCC 12787777 NTKCNWYHWHLBED-UHFFFAOYSA-N 381.394 4.475 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)cc2)cc1 12770744 QWGOPEBABWYTDL-UHFFFAOYSA-N 391.496 4.430 0 40 GIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(C(C)C)cc1 10119827 CAIHIDVWOUCKEK-UHFFFAOYSA-N 393.472 4.237 0 40 GIAB COc1ccc2cc(CNC(=O)NCc3ccc(OC(F)F)cc3)ccc2c1 10495833 GYJKTQQEEBJVGP-UHFFFAOYSA-N 386.398 4.449 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1CCCN1C(=O)C1CC1 48375227 YAXKESUWSJISEL-GOSISDBHSA-N 391.496 4.303 0 40 GIAB CC(C)c1nc2sc3c(N4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 2298922 ODBYFPAKOZIHND-UHFFFAOYSA-N 398.532 4.051 0 40 GIAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2ccccc21 2312434 USGCOVRFVHTDOD-DEOSSOPVSA-N 389.426 4.142 0 40 GIAB Fc1cccc(-c2nn3c(-c4ccc(Br)cc4)nnc3s2)c1 11279721 KJAMJGLSGCXZTJ-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(Cl)cc1)C2 2469423 QVZGYOYFUHHLSF-OAHLLOKOSA-N 389.879 4.473 0 40 GIAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc(C)c4)ncnc32)cc1 2449199 PTNULDWTHNFVLK-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@@H](c1ccc(F)cc1)CC2=O)c1cccc(Cl)c1 2416365 YFGWKYSECXMQHX-CQSZACIVSA-N 395.821 4.434 0 40 GIAB O=C(CSc1ccc2ccccc2c1)OCCCn1c(=O)[nH]c2ccccc21 12882075 VISCKPJEVAIEPV-UHFFFAOYSA-N 392.480 4.208 0 40 GIAB CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1nnc2ccccc21 11566021 DPHJXHDVTDJJPC-UHFFFAOYSA-N 387.505 4.279 0 40 GIAB Cc1ccccc1Nc1oc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C 11614580 PMQHQCGMMRCXKX-UHFFFAOYSA-N 395.846 4.203 0 40 GIAB O=C(CSc1nnc(-c2cccs2)o1)Nc1cccc(Br)c1 3475054 CYHPDNORZURLDM-UHFFFAOYSA-N 396.291 4.291 0 40 GIAB CC(=O)c1cc(F)ccc1OCC(=O)Nc1ccc(Br)c(C)c1 3437229 ZHGCGHHXONLESZ-UHFFFAOYSA-N 380.213 4.117 0 40 GIAB Cc1ccc(NC(=O)C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12905364 VKWWAWDBBGJWFQ-UHFFFAOYSA-N 380.897 4.434 0 40 GIAB Cc1nc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cs1 19848890 KLUPAENPOSVZOB-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB C[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ccc(Cl)cn1 4247337 PECPUVGUIFRNOM-CYBMUJFWSA-N 399.834 4.124 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cncc(Br)c1 20143520 SDWRVSFXKYONPC-UHFFFAOYSA-N 387.233 4.157 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)Cn3c(C)nc4ccccc4c3=O)cc2)cc1 14124134 NOJWJEKPYCSQHA-UHFFFAOYSA-N 399.450 4.444 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccs1 4544048 LZGJVDBXCDAUQQ-NRFANRHFSA-N 397.883 4.409 0 40 GIAB Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)Nc2ccc4c(c2)CCC4)CS3)cc1 6625745 JFGFLXINNYAKLZ-NZQKXSOJSA-N 392.524 4.013 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1cc2ccccc2nc1Cl 6608116 XLSVDQNXBIUTQB-JOCHJYFZSA-N 391.858 4.172 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1 6647547 ZSKSYUYRTRRVIP-UHFFFAOYSA-N 395.484 4.374 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccccc2-c2ccccc2)cc1OC 63848754 YUXLBXAUIMBRHE-UHFFFAOYSA-N 383.469 4.196 0 40 GIAB CN(CC(=O)NC(C)(C)C)c1ncnc2scc(-c3ccc(Cl)cc3)c12 7468018 BBTNPAVAHXGERY-UHFFFAOYSA-N 388.924 4.363 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(F)cc3)s2)cc1OC 9306623 IQKRGACXOJKCLD-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccn1 8024617 BHOFQSOGPJGBEO-AWEZNQCLSA-N 379.847 4.478 0 40 GIAB CC(C)COc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 8073786 SWGZEHSLKXWGGH-UHFFFAOYSA-N 392.455 4.497 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C)cc1C 8132610 KRWUQXORHAXSKD-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB Cc1ccc2oc(C(=O)NCC3(N[C@@H](C)c4ccccc4)CCOCC3)cc2c1 95959164 HKYLRVFLPPNXNI-SFHVURJKSA-N 392.499 4.371 0 40 GIAB O=C(c1cccnc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255200 BDLLXBNOUMLJFN-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1 20611242 XFAYRVBVLRNZPQ-UHFFFAOYSA-N 386.455 4.309 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1cccc(F)c1F 28304585 YGCWNSYHGMRDEL-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3cnc4ccccc4c3)no2)c1)[C@@H]1CCCO1 547110870 ZTAXOPFYRVCFTO-IBGZPJMESA-N 386.411 4.069 0 40 GIAB CCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(C)c4)cc3)nn12 30822844 MIFLJNKTVBUQPU-UHFFFAOYSA-N 391.500 4.044 0 40 GIAB Cc1c(C(=O)N2CCC(c3cccc(Oc4cccc(F)c4)n3)CC2)cnn1C 72384062 VJFDLWVDOQDYEF-UHFFFAOYSA-N 394.450 4.075 0 40 GIAB O=C(Nc1ccc(I)cc1Cl)c1cccc(F)c1 48458371 KAVDMEKTVACVCR-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223448486 IEBNVAKPXDYVFR-OAQYLSRUSA-N 398.522 4.399 0 40 GIAB O=C(Nc1ccc2[nH]ccc2c1)c1cc(=O)c(OCc2ccccc2F)co1 40267010 VTTHJHDHERPSAU-UHFFFAOYSA-N 378.359 4.092 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)Nc1ccc(Br)cc1F 224164125 ILDGDKWQFUIVBT-UHFFFAOYSA-N 378.241 4.485 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N(Cc1ccccn1)Cc1ccco1 77200806 QJEPOGIIARMUSH-UHFFFAOYSA-N 376.334 4.416 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224154881 XVPWMZGJXMTKGU-JOCHJYFZSA-N 396.506 4.234 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225720201 VRNBJROHFSFWBX-OAQYLSRUSA-N 398.572 4.419 0 40 GIAB Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)c(I)c1 225022478 HAPBDAWOHFAFNL-AWEZNQCLSA-N 393.268 4.351 0 40 GIAB Cc1cc(C)c2c(=O)ccn(CC(=O)Nc3ccc(Br)cc3)c2c1 225754982 ZHXCKSNKDCFFDD-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB Cc1ccc(CN2CCC(c3cc4c(ncn4C)c(-c4cccnc4)n3)CC2)o1 96099946 JJUIUVOKBSBTQI-UHFFFAOYSA-N 387.487 4.311 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)cc1 243057727 IIORUJSXZUASJQ-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB O=C(NCc1cc(F)cc(F)c1)Nc1ccc2nc(-c3ccccn3)oc2c1 538625210 MEAWTFGDPCRBPC-UHFFFAOYSA-N 380.354 4.490 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)c3c[nH]nc3C)C2)n1 257279758 OIBCWLGFMYEVOQ-QGZVFWFLSA-N 378.451 4.247 0 40 GIAB COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl 624967337 JRKOFMWORMBZKK-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB O=S(=O)(Cc1ccccc1)c1ncc(-c2ccccc2)n1CC(F)(F)F 102826769 YGOWALKECNAADO-UHFFFAOYSA-N 380.391 4.086 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2cc(C)c3ccccc3n2)cc1 5007733 SGBJLWMCSNFVCE-UHFFFAOYSA-N 380.469 4.451 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1ccccc1)c1c(C)c(C)c(C)c(C)c1C 5572722 OYTXCXGMLNKVGP-RUZDIDTESA-N 397.559 4.350 0 40 GIAB CCc1nc(NCCNC(=O)C2CCCCC2)c2c3c(sc2n1)CCCC3 5985358 PDVCRMBKTBOWEB-UHFFFAOYSA-N 386.565 4.241 0 40 GIAB CC(C)OCCCN(Cc1ccncc1)Cc1cc2c(cc1Cl)OCO2 13989549 VHFQIVCEYRNSPG-UHFFFAOYSA-N 376.884 4.281 0 40 GIAB Cc1ccc(C(=O)N2CCCN3C(=O)c4ccccc4[C@@]23c2ccccc2)cc1 15081029 SYZYWVRLLYEUFN-VWLOTQADSA-N 382.463 4.198 0 40 GIAB CCCC[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)O 16756508 ZUJWQMYUDFAJIH-MRXNPFEDSA-N 397.880 4.054 0 40 GIAB Cc1cccc(-c2ccccc2C[C@@]2(C(N)=O)CCN(C(=O)CC(C)(C)C)C2)c1 19235462 YKJUZTTVIQRSKT-VWLOTQADSA-N 392.543 4.345 0 40 GIAB O=C(NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1)c1ccncc1 19332841 RRYWCOQDVKGKIZ-UHFFFAOYSA-N 383.923 4.051 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 205614496 AJMJGCLDEKDGGG-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB Cc1cccc2c1NCC[C@H]1CC[C@@H](CN(C(=O)c3cc(F)cc(F)c3)C2)N1C 643578581 YSIWCPNVJSSFBJ-RTWAWAEBSA-N 399.485 4.194 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@](O)(c2ccc(F)cc2)CC1)n1cnc2ccccc21 19499400 JHWBLXJADVTUNO-NZQKXSOJSA-N 395.478 4.027 0 40 GIAB Cn1cc(CC(=O)N2CCC(COc3ccncc3Cl)CC2)c2ccccc21 1889226144 AORHQDHFFTVBJZ-UHFFFAOYSA-N 397.906 4.087 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(Cc2cccc(Cl)c2)n1 2037873258 WJXCKSWEXFJXEZ-UHFFFAOYSA-N 381.863 4.098 0 40 GIAB CC1(C)C[C@@](CCN2C(=O)c3ccccc3C2=O)(Cc2ccccc2)CCO1 4751396 UWWWBIPWNGYVFL-XMMPIXPASA-N 377.484 4.491 0 40 GIAB Cc1cccc2sc(NC(=O)c3cccn(Cc4cccc(F)c4)c3=O)nc12 5268881 HSNNDHBEDSYTNS-UHFFFAOYSA-N 393.443 4.206 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](O)c3ccc(-c4ccco4)s3)oc12 1775968264 ASKQULPSBQEUSS-ZDUSSCGKSA-N 383.425 4.226 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCS[C@@H](c2ccccc2F)CC1 219094610 CADURKXETGUFQL-CPSHHHPTSA-N 385.460 4.274 0 40 GIAB O=C(N[C@H](c1cccnc1)C1CCOCC1)c1cccc(Oc2ccccn2)c1 225621979 GKLRTNFYRWTDPO-QFIPXVFZSA-N 389.455 4.167 0 40 GIAB FC(F)(F)Oc1ccc(OC2CCN(Cc3cc(C4CC4)on3)CC2)cc1 2298066454 JGLGKGQKDJRIER-UHFFFAOYSA-N 382.382 4.494 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N[C@@H]2CCCc3ccccc32)CC1 40103954 AQZVRFLWVNZTKJ-HXUWFJFHSA-N 378.520 4.028 0 40 GIAB CC1(C)CC(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC(C)(C)N1 41095438 DBLKMQJQCVZZAR-UHFFFAOYSA-N 399.771 4.234 0 40 GIAB COc1ccc(Cc2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)cc1 632746 AHYAOGPJAAEFIU-UHFFFAOYSA-N 390.390 4.471 0 40 GIAB O=C1[C@H](Oc2ccccc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 816244 WQILJZCNZMJOEZ-WOJBJXKFSA-N 379.437 4.008 0 40 GIAB CCCCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2333888 ZFWWWPURHIWZAM-UHFFFAOYSA-N 378.432 4.155 0 40 GIAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCC1 2475882 XECRKJZXEWDTLZ-KOLCDFICSA-N 388.777 4.026 0 40 GIAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(Cl)cn3)n2)ccc1Cl 2795435 IJEIGDJOVNLXAD-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(Cl)cc2)cc1 3258119 UDVQENLXORFJHN-FUHWJXTLSA-N 384.892 4.190 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cccc(C(F)(F)F)c1 3347564 NSLGUFMJBIBMSB-INIZCTEOSA-N 382.357 4.238 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCOC(C)C)c(C)c32)c1C 4090087 GXPLOMQHOLMBDX-UHFFFAOYSA-N 399.487 4.247 0 40 GIAB biogenic COc1cccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)c1 4496577 DMLOHFRIYOBSTD-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccc(F)cc1 4518677 NBLBPZPXGULGDA-UHFFFAOYSA-N 399.495 4.309 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c(C)c1 4784278 DAQQQQXAELQBPZ-RUZDIDTESA-N 385.463 4.311 0 40 GIAB O=C(c1cccc(F)c1)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2 5158536 VNFACUMJHRYIQV-AVCGJXAMSA-N 397.446 4.063 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5193933 OQLZKAZHLYCAGQ-LBPRGKRZSA-N 382.222 4.060 0 40 GIAB CCCCCC(=O)N[C@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@H](C)[C@@H]1O 6309938 YUGXHDQTAIUVTL-VSDWSMLSSA-N 394.515 4.142 0 40 GIAB Cc1nnc(S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)O)[nH]1 6329252 VZHRPZVUFXVDIH-SXGWCWSVSA-N 388.880 4.392 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1CCc1ccccc1 7235306 NCAMEZXHDDINDI-UHFFFAOYSA-N 394.544 4.329 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)[C@@H]1COc2ccc(Cl)cc2C1 7544050 ZYWFZPOPKHJNBS-KRWDZBQOSA-N 388.847 4.236 0 40 GIAB CCOCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)ccc1OC 7965303 YKMNTMWWJPRAQO-UHFFFAOYSA-N 379.840 4.155 0 40 GIAB CCOC(=O)c1c(C)[nH]c(NC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C 8338071 DYBNRCMZQGWLFC-SFQUDFHCSA-N 381.476 4.058 0 40 GIAB CN(C)CCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 8373842 VWQLKPBPRDLWPC-UHFFFAOYSA-N 395.316 4.209 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 8706773 ZNGQXUBMEOIEHH-CMDGGOBGSA-N 398.890 4.341 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCCCOc1cccc(C(=O)O)c1 8731822 GTOBFASBTYUGEI-UHFFFAOYSA-N 397.500 4.148 0 40 GIAB CC1(C)COc2cc(NC(=O)c3cccc(Br)c3)ccc2NC1=O 8959197 AIPBKBSAKPDIQO-UHFFFAOYSA-N 389.249 4.059 0 40 GIAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)CC(C)C 9303178 SMQQTIHQQRQPTL-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Clc1ccccc1-c1nnc2sc(-c3cncc(Br)c3)nn12 9485186 CXOZJGZVCYJPJS-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1-c1ccccc1 10314247 ZSNLGZYOJXVMKI-UHFFFAOYSA-N 380.469 4.286 0 40 GIAB COc1cc(COC(=O)Cn2c(C)cc3ccccc32)ccc1OC(F)F 10622176 FLMKALGQSCNWMZ-UHFFFAOYSA-N 375.371 4.303 0 40 GIAB CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OC(C)C)cc3)ccc21 10972123 YMUXUIPXJQHWQJ-UHFFFAOYSA-N 396.487 4.498 0 40 GIAB CCn1ncc2c(C(=O)NCc3ccccc3OC)cc(-c3ccccc3)nc21 11460501 RTFYYXMVVSBTJB-UHFFFAOYSA-N 386.455 4.057 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)c4ccc(F)cc4)c3)csc2n1 11768150 CBPRMNIJYYEPBS-UHFFFAOYSA-N 379.416 4.123 0 40 GIAB O=C(c1nc2ccccc2s1)C1CCN(C(=O)Cc2cccc(F)c2)CC1 12132147 MGZJXIPLGKEHOO-UHFFFAOYSA-N 382.460 4.099 0 40 GIAB Cc1nc(-c2nc(NCCN3CCCC3)ncc2-c2ccsc2)sc1C 12337227 UZLSUWCDOQZTGO-UHFFFAOYSA-N 385.562 4.453 0 40 GIAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(=O)[nH]cnc32)cc1 12462154 RZFIXPBHLZLWBA-UHFFFAOYSA-N 382.876 4.363 0 40 GIAB biogenic,in-vitro CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1)O[C@@H](C)C2 12562561 PTZNTNIATGHFIK-RYUDHWBXSA-N 376.403 4.126 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12782090 NOWCGPVNMKIRLK-ZDUSSCGKSA-N 378.806 4.109 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12905475 JYFBGGPAAIVSLW-KRWDZBQOSA-N 383.451 4.219 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(OC)cc(OC)c2)cc1 12980747 AVLMNPQVDASEFO-QFIPXVFZSA-N 398.503 4.268 0 40 GIAB CC(C)[C@@H](NCC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCCCO2 14165248 HZCDCCYHIBFMHV-XMMPIXPASA-N 394.515 4.262 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 15042580 RVHVCQLUIFDLFT-UHFFFAOYSA-N 378.394 4.262 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)C1 15615259 JLNDVAJLLKWCLP-OAHLLOKOSA-N 394.496 4.379 0 40 GIAB O=C(Nc1ccc(Br)cc1F)C1(c2ccccc2)CCOCC1 16985288 KEJMNLJGEUSRHT-UHFFFAOYSA-N 378.241 4.275 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCc1nc2ccccc2s1 17960407 OKJKYHDWVMNBHF-UHFFFAOYSA-N 382.485 4.049 0 40 GIAB CNC(=O)[C@H](c1cccc2ccccc12)[C@@H](C(=O)NC)c1cccc2ccccc12 18193475 BPZKPOFTZZUTKQ-PSWAGMNNSA-N 396.490 4.352 0 40 GIAB COc1cc(CN2CCCC[C@H]2c2n[nH]cc2-c2cc(C)no2)cc(OC)c1 19120893 LJVHYQDSDOYAAZ-IBGZPJMESA-N 382.464 4.118 0 40 GIAB Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)c3cccc(F)c3)ccc21 19289721 ZTOXBMLBVNULAQ-UHFFFAOYSA-N 389.386 4.117 0 40 GIAB Cn1cc(-c2cc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)no2)cn1 19290772 YNSSPJQLEVVSQE-UHFFFAOYSA-N 399.863 4.028 0 40 GIAB O=C(CN1CCN(Cc2ccccc2)CC1)N(c1ccccc1)c1ccccc1 19371031 PCCJTHJMGVBLJH-UHFFFAOYSA-N 385.511 4.169 0 40 GIAB CC(C)CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2ccccc2F)CC1 19446700 URTHDCIJVHOKLV-QHCPKHFHSA-N 383.511 4.336 0 40 GIAB COc1ccc2c(c1)OCC(CN1CCC[C@@H](c3nc4ccccc4n3C)C1)=C2 19715769 NPGJZDBXCCZVLR-LJQANCHMSA-N 389.499 4.237 0 40 GIAB Cc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1 20121059 RLSHYNOKTHJYFA-XMMPIXPASA-N 395.510 4.178 0 40 GIAB O=C(C[C@H]1C=CCC1)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 20895626 MKQQKCMMYQJPKY-AWEZNQCLSA-N 390.892 4.436 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(OC)cc2)on1)c1ccccc1 21807485 VIPLAUVPJGGVLK-OAQYLSRUSA-N 393.487 4.163 0 40 GIAB CN(C)[C@H](c1ccc(Cl)cc1Cl)c1nnnn1-c1cccc(Cl)c1 22022883 UJQISAVHTUANQI-OAHLLOKOSA-N 382.682 4.274 0 40 GIAB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc4c(c3)CCC4)c2c1C 22095573 VIOVWIAVXFPZDT-UHFFFAOYSA-N 395.528 4.421 0 40 GIAB COc1cc(CN[C@@H](C)c2ccccc2Br)cc(OC)c1OC 22777496 NNICDQMUHIQTJK-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB CC[C@@H](NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1ccc(C)cc1 23055184 LYWZVWPFMSIWNP-QGZVFWFLSA-N 383.517 4.041 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1cccc(NC(=O)NC(C)C)c1 24547710 NQDSZPZTQABQGO-UHFFFAOYSA-N 378.432 4.432 0 40 GIAB COc1cc(C)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1OC 25182907 WEQSIPKCECWWCX-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB COc1cc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)C2)cc(OC)c1OC 28825557 YCASXFNYWCGUHU-KRWDZBQOSA-N 388.851 4.063 0 40 GIAB CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2c(C)noc2C)cc1 30542989 CEXZPLDSROPYSL-OAQYLSRUSA-N 377.444 4.457 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2O1 32854615 LVDBKOFMNXCVLP-FQEVSTJZSA-N 376.387 4.020 0 40 GIAB Cn1c(-c2ccc(F)cc2)c[nH]/c1=N\C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 35316569 CTXFTQZUJNEWIW-AWEZNQCLSA-N 396.466 4.039 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CN2CCCC[C@@H]2C)[nH]c2c1C(=O)CCC2 40112368 RBPHLVXRYAQJSI-INIZCTEOSA-N 393.531 4.147 0 40 GIAB Cc1sc2ncnc(SCC(=O)Nc3ccc4oc(=O)ccc4c3)c2c1C 40267598 GSICUYQVMMOBAA-UHFFFAOYSA-N 397.481 4.145 0 40 GIAB O=C(COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)NC1CC1 42649817 UMHWQWIZAPNOFT-UHFFFAOYSA-N 378.664 4.297 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)cc2)C1 44907702 VMTVBAIHIXKTBC-PCCBWWKXSA-N 385.596 4.016 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1C 44911664 KROFQMLRFCYHJN-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2ccsc2)cc1 48235658 FBRWJNBMOSOOBR-QGZVFWFLSA-N 380.473 4.082 0 40 GIAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccc(F)cc1Cl 51356101 QGDSCINJZXLGMT-UHFFFAOYSA-N 390.625 4.259 0 40 GIAB C[C@@H](COc1ccc(F)cc1)NC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 52564338 PHRPMFDPUPNXNT-HOTGVXAUSA-N 397.450 4.323 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 57209696 DRJGSTXSPBUFLO-UHFFFAOYSA-N 389.879 4.052 0 40 GIAB C[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cccnc1 57614079 JWONNKIJANQQNA-SFHVURJKSA-N 376.508 4.337 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1noc(-c2ccc(Cl)cc2)n1 57963700 VVIJLPRRMAGCEW-UHFFFAOYSA-N 397.843 4.252 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccc2c(O)[nH]c(=S)nc2c1 63809177 IICDZYKINZAWLF-UHFFFAOYSA-N 376.235 4.013 0 40 GIAB Fc1ccc(-c2nn3c(-c4ccsc4)nnc3s2)cc1Br 66088298 UIIFMWJBPMVWJZ-UHFFFAOYSA-N 381.255 4.483 0 40 GIAB O=C(NC1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)c1cccs1 72346369 KNRFSXUTEYGQHL-UHFFFAOYSA-N 387.505 4.410 0 40 GIAB COc1ccccc1-c1nccnc1[C@@H]1CCCN(CCOc2ccccc2)C1 72358889 RCGMAINBELRYLV-LJQANCHMSA-N 389.499 4.411 0 40 GIAB Cc1cnc(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)s1 77196841 DEKBEJNWGWMPRL-UHFFFAOYSA-N 386.424 4.155 0 40 GIAB Cc1csc(C(=O)N[C@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200380 OTIHNJKBLJOKSL-HOTGVXAUSA-N 376.453 4.485 0 40 GIAB CC(C)C[C@H](Cc1cccc(Br)c1)C(=O)NCc1cccnc1 79017924 CAQZHTHUWLOANP-QGZVFWFLSA-N 375.310 4.365 0 40 GIAB C[C@H](COc1ccc(Cl)cc1)NC(=O)c1cc(Br)ccc1O 82087299 JKWGPIAUMAVNTL-SNVBAGLBSA-N 384.657 4.005 0 40 GIAB CC(C)n1ncc2c(C(=O)NCCC3=CCOCC3)cc(-c3cccs3)nc21 89894010 SJUDXOUBSOEXNN-UHFFFAOYSA-N 396.516 4.207 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)[C@@H](O)c1ccc(F)cc1 95429981 QFPJXGMHJWBVII-ZUZCIYMTSA-N 376.478 4.171 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccco3)CC2)c2ccccc21)NCC1CC1 96052659 PEVPCFFAVHETKY-LJQANCHMSA-N 378.516 4.217 0 40 GIAB O=C(Cc1ccc2c(c1)OCO2)N1CCS[C@@H](c2ccccc2Cl)CC1 206997167 XFABLPLGDZRVPU-LJQANCHMSA-N 389.904 4.318 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 222977653 LOOGRFMRBWBEEX-FQEVSTJZSA-N 380.532 4.261 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223269680 DFIKIBIYCHXSLZ-NRFANRHFSA-N 398.522 4.399 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)Cc2ccccc2F)c2ccccc2O1 223790980 SJEVIRPISWBHCG-SFHVURJKSA-N 377.481 4.328 0 40 GIAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 223924879 GVOLWKKNERTCIK-OAQYLSRUSA-N 394.496 4.369 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)c1 224149673 GHROADGRVXHEGK-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OC3CCCC3)cc2)cc1 224609179 KETJUJKXMVTXNQ-UHFFFAOYSA-N 375.490 4.232 0 40 GIAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2F)sc2c1CCCC2 224936712 DAGVOQKNAUHPSX-UHFFFAOYSA-N 381.856 4.387 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225507479 PTABCSKXUWOUSY-HXUWFJFHSA-N 380.532 4.178 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)Cc2cccc(Br)c2)c1 225617157 VYNCRTXBRCYKCW-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@@](O)(c1ccsc1)c1cccs1 245039106 OFKYILGEHYGZAV-LJQANCHMSA-N 391.945 4.448 0 40 GIAB CC(C)(NC(=O)c1cccc(Cl)c1)c1noc(-c2coc3c2C(=O)CCC3)n1 562779487 BZNNPDYZBPTCCM-UHFFFAOYSA-N 399.834 4.167 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC[C@H](Oc2ccncc2Cl)C1 575609926 BXTIXQDEQKXGPM-HNNXBMFYSA-N 395.286 4.226 0 40 GIAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(Cc1ccncc1)C2 643559055 JYFKCEQDZDJXKQ-DEOSSOPVSA-N 393.531 4.047 0 40 GIAB CCc1c(-c2ccccc2)[nH]c2ccc(I)cc2c1=O 685938793 YGRBQHPHCVDOCN-UHFFFAOYSA-N 375.209 4.362 0 40 GIAB O=C(C[C@@H]1CCNC[C@@H]1F)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1 685938979 PHAQBQSJYZAIJZ-HOCLYGCPSA-N 391.487 4.027 0 40 GIAB O=C1NCCc2ccccc2[C@@H](c2ccccc2)N1C1CCN(CC2CC2)CC1 1615530472 XNZCYGPCQUFETL-XMMPIXPASA-N 389.543 4.218 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@H](O)c1ccc(-c2ccco2)o1 1775965615 GMFREFRXCHURTA-SFHVURJKSA-N 376.412 4.226 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)c2ccco2)CC1 11905248 IMOZIRLIJGKYRH-IBGZPJMESA-N 379.460 4.138 0 40 GIAB COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 888354 MNRCTJYCDAUCCW-UHFFFAOYSA-N 390.848 4.286 0 40 GIAB COc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccc(C)cc2)cc1 1377649 YHIRNVRDJPVQOX-FGZHOGPDSA-N 378.516 4.319 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(C)cc2)NC(=S)N1 4953311 WONCAOODBUDGSR-SFHVURJKSA-N 385.920 4.388 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1 6571484 ONFVDOFZJFCTGS-UHFFFAOYSA-N 397.544 4.186 0 40 GIAB CCOc1cc2c(cc1/C=C/C(=O)Nc1ccc(F)c(F)c1F)O[C@H](C)C2 24006676 DDVYTDURWVGRBL-TZOMUSMUSA-N 377.362 4.478 0 40 GIAB COc1ccc([C@H](C)NC[C@@H](O)COc2ccc(Cl)cc2Cl)cc1F 24102441 UIQJNNWYSSZNKL-SMDDNHRTSA-N 388.266 4.232 0 40 GIAB COc1ccc2cc(COC(=O)c3cncn3-c3ccccc3)c(Cl)nc2c1 24194619 DBKSITPKWMDMCF-UHFFFAOYSA-N 393.830 4.440 0 40 GIAB COc1cccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(O)=C32)c1 102744176 WFXYHABWDDWAFS-SGTLLEGYSA-N 378.388 4.300 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nc(C(C)C)no1 29140448 NTIXOUHKYSHTGI-MDZDMXLPSA-N 386.839 4.097 0 40 GIAB O=C(c1cc2ccccc2c(=O)[nH]1)N(Cc1cccs1)Cc1cccs1 24467297 ZJJUSQLFZRYMNG-UHFFFAOYSA-N 380.494 4.494 0 40 GIAB COc1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 3218224 VFUKFJOOJLPPGZ-UHFFFAOYSA-N 375.424 4.009 0 40 GIAB O=C(CSc1ccc2ccccc2c1)Nc1ccccc1N1CCOCC1 3217041 LMXKMMJBYDXJIL-UHFFFAOYSA-N 378.497 4.407 0 40 GIAB C[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccc(Cl)cc1Cl 3250096 QGZYFVMTOXDFBU-QMMMGPOBSA-N 387.650 4.413 0 40 GIAB Cc1ccc(-c2nnc(NCCCN3CCOCC3)c3ccccc23)cc1C 1746352 YBDYYERGUZLFPC-UHFFFAOYSA-N 376.504 4.048 0 40 GIAB CSc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 12775112 MXBAVNKGJGYJOD-UHFFFAOYSA-N 399.541 4.157 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2nccn2C)c(Cl)c1 58392344 ZHLWHHCWQDIOLJ-UHFFFAOYSA-N 393.921 4.334 0 40 GIAB O=C(CN(Cc1ccco1)C(=O)c1ccc2ccccc2n1)Nc1ccccc1 12793365 PZEZLQZQHPRQJV-UHFFFAOYSA-N 385.423 4.109 0 40 GIAB Cc1nc2cc3c(cc2n1C[C@H](O)c1cc(Cl)ccc1Cl)OCCO3 84290284 LVIUJCIFBOKGEK-INIZCTEOSA-N 379.243 4.156 0 40 GIAB CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O 2258747 NAPZAVKBCSKQGF-UHFFFAOYSA-N 383.879 4.023 0 40 GIAB CCc1ccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2247570 HHWGETMQTJPVKS-UHFFFAOYSA-N 399.498 4.391 0 40 GIAB O=C(c1ccc(Br)cc1)c1ccccc1I 2392531 QMGDAKSOOZSSLX-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB O=C(OCc1nc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11059187 TZKNQGSCCBICQB-OAHLLOKOSA-N 398.459 4.031 0 40 GIAB Cc1ccc2oc(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)cc(=O)c2c1 11252017 ARYSCOMEDXTOFH-UHFFFAOYSA-N 396.830 4.134 0 40 GIAB COc1ccccc1-c1nn2c(-c3cccc(Br)c3)nnc2s1 11279432 NVHSUXHVQYWZQK-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1 3456461 BPKUXGGKCLHVTN-FQEVSTJZSA-N 380.394 4.465 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 3555428 ZWJRBCHNWDLBGV-UHFFFAOYSA-N 388.895 4.211 0 40 GIAB COc1ccccc1CNC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1 13041654 VCRCCKBGFMHABY-MDZDMXLPSA-N 389.879 4.474 0 40 GIAB COC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 8852467 ZKAJKYWMTMOBGE-HXUWFJFHSA-N 381.472 4.020 0 40 GIAB Nc1cc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1 64726685 ZAMPBBARXIFNOL-UHFFFAOYSA-N 381.394 4.230 0 40 GIAB CCc1ccccc1NC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccccc1)CC2=O 64959071 UCACQPLZFAPTBG-KRWDZBQOSA-N 386.451 4.102 0 40 GIAB CCOc1cccc(CNC[C@H](O)c2ccccc2)c1OCc1ccccc1 22076893 CTFXBBBNKHXGGU-QFIPXVFZSA-N 377.484 4.488 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1sc(NC2CC2)nc1-c1ccccc1 14232704 AUFJEQQOHBNOEN-UHFFFAOYSA-N 379.441 4.365 0 40 GIAB COc1ccc2c(-c3ccccc3)c(C(=O)Nc3ccc(C(N)=O)cc3)oc2c1 14241909 IAHUHJHBNFPIKH-UHFFFAOYSA-N 386.407 4.460 0 40 GIAB C[C@H](Oc1c(F)c(F)cc(F)c1F)C(=O)NCc1ccc(-n2cccc2)cc1 4628838 MHXUCICFYLUTNR-LBPRGKRZSA-N 392.352 4.117 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1 4705136 RYPLTLGGAVTGPM-UHFFFAOYSA-N 396.487 4.076 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1c(F)cccc1Cl 6925646 JDWJSIVYDRGCTG-FRKPEAEDSA-N 391.807 4.444 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@@H]3COc4ccccc4O3)n2c1 6971094 JTMWLNMZVUXLGE-IBGZPJMESA-N 385.423 4.088 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2cccc(C)c2C)nc2cc(C)[nH]c2c1=O 67239106 SFCVRMMPLMPZAS-AWEZNQCLSA-N 398.532 4.352 0 40 GIAB CCCOc1ccc(CN2Cc3cc(Br)ccc3OCC2=O)cc1 67323793 KNKBQFZUYCHKMQ-UHFFFAOYSA-N 390.277 4.159 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1cccnc1Cl 7132561 BAFJNAAMHQGRAB-NSHDSACASA-N 378.881 4.249 0 40 GIAB CCOc1ccc(CCC(=O)Nc2cc(C(=O)OC)ccc2C)cc1OCC 20451303 IKCMKUAMHHOWAM-UHFFFAOYSA-N 385.460 4.150 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2 15834971 FVGMUUDUWUGYHP-UHFFFAOYSA-N 385.533 4.236 0 40 GIAB CC[C@@H](C)c1ccc([C@H](NCC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1 7719242 PSLBHARZHXDQPS-UZUQRXQVSA-N 395.547 4.485 0 40 GIAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 7708617 IPXPEBHSBBOIFE-UHFFFAOYSA-N 392.480 4.281 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(Oc3ccc(F)cc3)cc2)cc1 16182457 MEPQIQWWBMPNSW-UHFFFAOYSA-N 385.416 4.274 0 40 GIAB Cn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28538203 BKFYRWLTZDRCHG-UHFFFAOYSA-N 376.844 4.004 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C2=NN=C(Nc3c(C)cccc3C)SC2)cc1 9469631 NNFJEYYUEVYEBO-HNNXBMFYSA-N 380.517 4.420 0 40 GIAB COc1ccc(OCCN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1 8202804 PLOJNEVJBSGTPD-UHFFFAOYSA-N 386.455 4.216 0 40 GIAB Cc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c2ccccc2n1 8278140 ISATWMUVPCIGED-UHFFFAOYSA-N 382.847 4.288 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1 8488941 UJBWHJXYARHIIG-NSHDSACASA-N 391.855 4.499 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCCCC1 408562464 PSSOCFGBWZVRAZ-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB Cc1ccc(C)c(N2CCN(C(=O)c3cn[nH]c3-c3ccc(Cl)cc3)CC2)c1 72328646 BALSXXFRDYIMKH-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCCCCC1 84335383 QUIKOHDSUYBLBX-UHFFFAOYSA-N 396.331 4.455 0 40 GIAB CCc1nnc([C@H](C)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)o1 95957573 GDBNAYJAZWFLIU-HNNXBMFYSA-N 391.475 4.395 0 40 GIAB CCc1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704858 UNEGEZGXNQOBGV-UHFFFAOYSA-N 394.496 4.330 0 40 GIAB CN(C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)C1CCCC1 20104193 VPGZRCOJYBQUCW-OAQYLSRUSA-N 384.501 4.068 0 40 GIAB C[C@@H](Sc1ccc(Br)cc1)C(=O)NC(=O)Nc1ccccc1 24785060 QCCFFHKOKUURFO-LLVKDONJSA-N 379.279 4.278 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc(C)c1Cl 20049590 KMKLSQAHOANTEY-OAHLLOKOSA-N 386.879 4.490 0 40 GIAB CCC[C@@H](NC(=O)[C@H](C)Sc1nnnn1-c1ccc(C)cc1)c1ccccc1 21242718 XFYKBQTWRADJJP-QFBILLFUSA-N 395.532 4.109 0 40 GIAB C[C@]1(CNc2ncnc3cc(Br)sc23)OCCc2sccc21 1559204531 LBSHFSYYOKDCPR-OAHLLOKOSA-N 396.335 4.415 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cnc(N3CCCC3)c(C)c2)cc1 72218838 LKOQTXSKFBPWCJ-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB CCCS(=O)(=O)Nc1ccc2oc(C)c(C(=O)OCc3ccccc3)c2c1 35685367 UABCBAJDEZMSCF-UHFFFAOYSA-N 387.457 4.250 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 38834496 OBSJQLUTOKWMNN-UHFFFAOYSA-N 380.488 4.492 0 40 GIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 35655232 XSZMOTDUAAXVLM-UHFFFAOYSA-N 399.495 4.174 0 40 GIAB O=C(c1cnccn1)N1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349226 GAUKXOIMPDUKRL-QGZVFWFLSA-N 392.890 4.136 0 40 GIAB O=C(O)c1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 85342831 LRZLMHOUUJHSQN-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB CO[C@H](C(=O)N[C@@H](C)c1ccc(Oc2cccnc2)cc1)c1ccc(O)cc1 576139960 VQRPXZMZLKAPFZ-BTYIYWSLSA-N 378.428 4.144 0 40 GIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223450620 UPYCXGLJXZRHCB-PMACEKPBSA-N 377.517 4.032 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222488534 QOPGVBLBDMZPLT-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCC(C)CC1 225640421 PCLTUTSTDSKXKE-FVRICEFQSA-N 388.552 4.331 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224176098 WNSJSXZIMZZGEZ-IBGZPJMESA-N 398.572 4.277 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 223826472 PWDHBUBOOWHEJF-FQEVSTJZSA-N 398.522 4.356 0 40 GIAB COc1ccc(CC(=O)N[C@@H]2CCCc3c2[nH]c2ccc(F)cc32)cc1OC 96117848 ROMFQEQTDKEFCV-GOSISDBHSA-N 382.435 4.061 0 40 GIAB Cc1ccc(CNC(=O)c2nc(-c3cn(-c4ccccc4)cn3)n3ccccc23)o1 96155064 JJTURONEOMWQCX-UHFFFAOYSA-N 397.438 4.018 0 40 GIAB CCn1cc(CN2CC[C@@H](c3cc(Nc4ccc(OC)cc4)cc(C)n3)C2)cn1 257320290 VWBPCZQSGKVHJP-LJQANCHMSA-N 391.519 4.348 0 40 GIAB O=C(NCc1cccs1)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1 257334571 YGMGWKSENPHBAY-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)n1 257333774 YCZBOIZEAPGPDK-FQEVSTJZSA-N 379.435 4.475 0 40 GIAB CC[C@H](Cc1ccccc1)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 590024073 BRMHJWDZKCNWGQ-GOSISDBHSA-N 377.463 4.251 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cc(F)cc(F)c1)C[C@H](c1ccccc1)CC2=O 618257300 UOKWHMRFHJJBQO-ZDUSSCGKSA-N 390.393 4.194 0 40 GIAB O=C1OCCN1c1cccc(CNC(=O)N2CCC[C@H]2c2ccccc2Cl)c1 52598438 VXTLPTAGHSGHLY-IBGZPJMESA-N 399.878 4.343 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1569999048 MENQCIVHHONJLU-YRCLAMMRSA-N 398.565 4.422 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)C1(S(=O)(=O)c2ccccc2)CCCC1 11326595 QHZUUJYYOYBCFB-UHFFFAOYSA-N 397.418 4.431 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)C1CCC1 12337999 PQTAQHBYFSAOBF-OAHLLOKOSA-N 392.421 4.120 0 40 GIAB COC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(CCOc3ccccc3)c2c1 14135817 AHRDOVJFXABFLC-UHFFFAOYSA-N 391.345 4.252 0 40 GIAB Cc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc(O)c1Br 16249500 JRCQWYIQNLQVFM-UHFFFAOYSA-N 392.040 4.204 0 40 GIAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(C)cc3)c3ccccc23)cc1 16778047 IGNGSUZIDFZSKK-UHFFFAOYSA-N 399.450 4.481 0 40 GIAB O=C(NC1CCC2(CC1)CC(=O)c1ccccc1O2)c1ccc2ccccc2n1 19376314 AUSUIZPTDQYIFN-UHFFFAOYSA-N 386.451 4.311 0 40 GIAB Cc1ccc(-n2nc(Br)cc2C(=O)Nc2c(F)cccc2F)cc1 152051426 QVOQORQUSZKVCV-UHFFFAOYSA-N 392.203 4.474 0 40 GIAB CC(C)c1nccc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 4285685 QLJSEOCOMGOYDP-HNNXBMFYSA-N 388.682 4.105 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)cc1 5446799 LFAXXHBSTAKRQR-MJGOQNOKSA-N 385.305 4.206 0 40 GIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(Oc2ccccc2)cc1 27408196 ZNEVYJJIHBAQCK-UHFFFAOYSA-N 390.439 4.107 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)CC2CCCC2)c1 5259098 BFNXZDXQDGXYQN-UHFFFAOYSA-N 379.435 4.352 0 40 GIAB CCOc1ccc(-c2ccc(SCC(=O)N3CCc4ccccc43)nn2)cc1 7445662 MPVHZVQBUJDPMQ-UHFFFAOYSA-N 391.496 4.224 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCC(Oc2nc3ccccc3s2)CC1 49430715 DKYBVSKZWJGVFT-UHFFFAOYSA-N 393.468 4.050 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2cccs2)s1)c1ccccc1Cl 585148281 VZERPNQFDTUSMZ-LBPRGKRZSA-N 399.946 4.142 0 40 GIAB O=c1c(-c2nc(-c3ccc(Br)cc3)no2)c[nH]c2ccc(F)cc12 57354799 LGSGRUQAIJIDEM-UHFFFAOYSA-N 386.180 4.147 0 40 GIAB Cn1cccc1C(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 40072082 IEIWRLDQIIWOIL-UHFFFAOYSA-N 399.947 4.365 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccnc(Oc2ccccc2)c1 40110625 SNTPWDFNWTWXFK-UHFFFAOYSA-N 385.423 4.163 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3ccccc3Br)n[nH]2)cc1 51315468 ZIUNLJBTHPBVDB-UHFFFAOYSA-N 386.249 4.490 0 40 GIAB CCN(CC)C(=O)c1cc(C(=O)N(C2CCCCC2)C2CCCCC2)n(C)n1 101570168 MIVMKHTWLPJIFX-UHFFFAOYSA-N 388.556 4.010 0 40 GIAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 32601606 JTGODPHQDSYQAP-UHFFFAOYSA-N 377.462 4.016 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)no2)cc1 32624242 NUFOSPKMLMIPAE-OAHLLOKOSA-N 381.432 4.158 0 40 GIAB C[C@@H](SCc1nc(-c2cccc(Cl)c2)no1)C(=O)NCc1cccs1 32779110 LDDFOOHGSCUTNJ-LLVKDONJSA-N 393.921 4.390 0 40 GIAB Cc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)sc2cccc(F)c12 32739492 AVJGHUBGOARDQT-UHFFFAOYSA-N 383.492 4.353 0 40 GIAB C[C@@H](NC(=O)COc1ncc(C(F)(F)F)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2 102228690 DKZRXMDCEVSPQQ-MPPDQPJWSA-N 376.806 4.074 0 40 GIAB COc1ccc(NC(=O)COC(c2ccccc2)c2ccccc2)cc1OC 32897936 KHBLWZXHGMSZLP-UHFFFAOYSA-N 377.440 4.449 0 40 GIAB C[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)c1ccc2c(c1)CC(=O)N2 46207187 NCZXDBFHPADVGZ-CYBMUJFWSA-N 388.492 4.499 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32975253 AQLBXLDFESYUKM-CRAIPNDOSA-N 382.891 4.170 0 40 GIAB O=C(c1ccccc1)N1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1 78904354 RTIQZVJRXMUEHR-UHFFFAOYSA-N 391.418 4.278 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)cc1 6056850 YZNMFFRCLWZIKR-JTQLQIEISA-N 386.206 4.082 0 40 GIAB Cc1sc2ncn(CC(=O)c3ccccc3F)c(=O)c2c1-c1ccccc1 7537532 KAOWQUWCCVDJMI-UHFFFAOYSA-N 378.428 4.455 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccccc1CC 7939856 PEIAIGUSOXKQJT-UHFFFAOYSA-N 396.487 4.102 0 40 GIAB COc1ccccc1-n1nnnc1SCc1nc2ccccc2c(C)c1Cl 7989565 XTBWMGVWQACUFW-UHFFFAOYSA-N 397.891 4.473 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c(OC)c1 12296594 OWDQLBMDFIMBEY-GOSISDBHSA-N 394.423 4.442 0 40 GIAB biogenic O=C(c1cc2ccccc2oc1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 8105604 IMCBAKPWCBXQET-OAHLLOKOSA-N 390.464 4.423 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 8434339 ZUKMLNBYDFUJCV-QZTJIDSGSA-N 376.456 4.235 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 8498848 COWSLZXNJKJNBL-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1ccccc1NC(=O)COc1ccc(C(=S)N2CCC(C)CC2)cc1 8571338 WDOAYRRQVXXDHI-UHFFFAOYSA-N 382.529 4.420 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810294 GLCGLKZMHZXHTP-GFCCVEGCSA-N 398.887 4.198 0 40 GIAB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 58603874 LNQFXEKUXJUUMN-PGFPPNSYSA-N 376.537 4.138 0 40 GIAB C[C@H](NC(=O)c1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1Cl 24557518 BTZIFRYNHIJAIA-LBPRGKRZSA-N 388.254 4.030 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CCOc3cccc(C)c3C)c(C)c2)CC1 24681029 WAWGAKZZXFEUSK-UHFFFAOYSA-N 395.547 4.161 0 40 GIAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2csc3ccccc23)c1 24871596 SHPMCFWXSPFJKT-UHFFFAOYSA-N 388.514 4.232 0 40 GIAB Cc1cc(Br)ccc1NCC(=O)N1CCSc2ccccc21 12553380 ROKOMUUWUGLVFC-UHFFFAOYSA-N 377.307 4.308 0 40 GIAB COc1c(Cl)cccc1NC(=O)CCC(=O)CCC(=O)c1cccs1 56287428 WRSCMBAJTGQPFD-UHFFFAOYSA-N 379.865 4.361 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)NCc1ccco1 3292331 ZYGWPMPDMZLJNB-CQSZACIVSA-N 398.484 4.302 0 40 GIAB CC1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 57486735 IOGIAJXHEPIXRX-UHFFFAOYSA-N 384.867 4.117 0 40 GIAB Clc1ccc(-n2nnnc2C2(NCCc3ccccc3)CCCCC2)cc1 35622235 CQBGNNQXSYDEIN-UHFFFAOYSA-N 381.911 4.307 0 40 GIAB Cc1cc(OCC(=O)NC[C@H](c2cccs2)N2CCCCC2)ccc1Cl 27582012 TWWDEIGNCMIJHN-GOSISDBHSA-N 392.952 4.432 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCCCCC1 20492740 BKPSHGXQLNQNIX-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CC(C)c1noc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)n1 58267894 IRCBTAQFDQTNNS-UHFFFAOYSA-N 383.882 4.376 0 40 GIAB O=C(Nc1ccccc1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787985 OLPZSUSDLKVACT-UHFFFAOYSA-N 381.844 4.329 0 40 GIAB CC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccccc1 28085821 SHNQDNPJNTWJFY-VBKZILBWSA-N 384.863 4.221 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1ccccc1F 2261279 PYJIMAOMQJJFBP-UHFFFAOYSA-N 391.196 4.108 0 40 GIAB Cc1cc2c3c(C(=O)C(F)(F)F)cc(C)n3ccn2c1C(=O)C(F)(F)F 2273210 NKEACPXQEAOFTD-UHFFFAOYSA-N 376.256 4.299 0 40 GIAB CCOc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)O[C@@H](C)C2 12757082 BZWAHIYPEUMMCD-QWHCGFSZSA-N 375.852 4.468 0 40 GIAB CC1CCC(NC(=O)[C@H](C)OC(=O)c2c(Cl)c3ccccc3n2C)CC1 58767046 CDVBYJGARRHGTR-MOKVOYLWSA-N 376.884 4.072 0 40 GIAB Cc1ccc(C(=O)NC(Nc2cccc(C)n2)(C(F)(F)F)C(F)(F)F)cc1 2311803 JIHSFTJDIRLSCZ-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB Cc1ccccc1CN1CCC(NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 45438890 UDOJDANEBBAALC-PKOBYXMFSA-N 397.485 4.380 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(C2CC2)nc2onc(C3CC3)c12 36617365 HZOSQYRBCBXLDS-UHFFFAOYSA-N 377.400 4.001 0 40 GIAB CN(Cc1ccccc1)c1nc2ccccc2n1C[C@@H](O)COc1ccccc1 48366192 KSWSIIJHZZTBSB-HXUWFJFHSA-N 387.483 4.113 0 40 GIAB COc1cc(C(=O)Nc2cccnc2N2CCCC2)ccc1OC1CCCC1 45776570 IQMYPBHKKKMIMA-UHFFFAOYSA-N 381.476 4.264 0 40 GIAB Cc1nc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)nn1-c1ccc(F)cc1 12807974 YOELJNYODZDJSB-UHFFFAOYSA-N 393.249 4.294 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C(F)(F)F)c1 12812645 VDEDPHAVAQDZFM-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(Br)ccc1O 12884661 VEQBXXQHLYJYIG-UHFFFAOYSA-N 388.183 4.446 0 40 GIAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3)o2)sc2nc3ccccc3n12 12954914 MTXYBXOBMQHGHI-WQRHYEAKSA-N 378.840 4.370 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1ccccc1SC[C@@H]1CCCO1 9377522 QJXZUPKESAZNMC-KRWDZBQOSA-N 380.513 4.412 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)cc1 5350627 SPKZXMFANYVQIA-UHFFFAOYSA-N 391.210 4.311 0 40 GIAB O=S(=O)(N[C@H]1CCSc2c(F)cccc21)c1ccccc1C(F)(F)F 14190765 IMLPPNVCUQRLDN-ZDUSSCGKSA-N 391.411 4.360 0 40 GIAB CCOc1cc(C(=O)N(C)Cc2ccc(C)o2)cc(Br)c1OC 14231620 XUWRTEZRGWPUIF-UHFFFAOYSA-N 382.254 4.030 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 6559353 CANCLMVRYVIPGE-QGZVFWFLSA-N 389.451 4.182 0 40 GIAB CCOC(=O)c1cc(C)n(CC(=O)Nc2nc3ccc(CC)cc3s2)c1C 6590041 CLMQXEUXLXMFBZ-UHFFFAOYSA-N 385.489 4.092 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 6528304 CVYVDMJWMVOGLN-UHFFFAOYSA-N 384.423 4.415 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5ccsc5)nnc4s3)no2)cc1F 66088289 KACJUMPFCMHGCY-UHFFFAOYSA-N 399.432 4.384 0 40 GIAB CCn1nnc2cc(C(=O)N(CC(C)C)c3nc4ccccc4s3)ccc21 6653898 KMLVDCSYQMDERM-UHFFFAOYSA-N 379.489 4.364 0 40 GIAB CC(C)c1nc2ccc(NCC(=O)Nc3cccc(C(=O)N(C)C)c3)cc2s1 66375236 CVKAYISDEMGQPV-UHFFFAOYSA-N 396.516 4.172 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C)C4)cc(OC)c1OC 15084983 XLQWDCOKSPZSMJ-RISCZKNCSA-N 387.501 4.373 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCCC3)s2)c1 6912903 VZIWNUPHHGUKAD-UHFFFAOYSA-N 376.551 4.379 0 40 GIAB Nc1c(Cl)cc(NS(=O)(=O)c2cccc(Br)c2)cc1Cl 7016354 INYGVYXIFJJHNA-UHFFFAOYSA-N 396.093 4.139 0 40 GIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1)c1ccccc1 408998761 BZGLSKDXLFGOEK-AVRDEDQJSA-N 388.467 4.264 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)C3(c4ccccc4)CC3)n2)c1 7757612 RVTMOCDYRHVHSG-UHFFFAOYSA-N 380.469 4.498 0 40 GIAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 7763720 POVIWDQMQSWAAZ-UHFFFAOYSA-N 390.559 4.154 0 40 GIAB COc1ccc2cc(COC(=O)c3ccc(NC(C)=O)cc3)c(Cl)nc2c1 7981614 NQMVOEOUVNOHJC-UHFFFAOYSA-N 384.819 4.212 0 40 GIAB CCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1 16733881 RGMDYHMBVUYCPC-SFHVURJKSA-N 376.522 4.000 0 40 GIAB O=C(Nc1cc(CSCCO)ccn1)c1cncc(-c2ccc(Cl)cc2)c1 95979244 OPHQDKKTISHKQI-UHFFFAOYSA-N 399.903 4.275 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 35313911 ZUAIBUXHQNKFGI-UHFFFAOYSA-N 390.892 4.358 0 40 GIAB CCCN1C(=O)N/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409239843 FOBQFPIXNUHHHX-XDHOZWIPSA-N 377.419 4.131 0 40 GIAB Cc1c(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)ccn1CCC(C)C 524733955 IFLOFPVTNNOAPB-UHFFFAOYSA-N 396.409 4.239 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OC 214332579 LXJHIVXTPIQPFW-WOJGMQOQSA-N 387.432 4.470 0 40 GIAB O=C1C[C@@H](C(=O)N[C@H]2CC=C(c3ccc(F)cc3)CC2)c2ccc(F)cc2N1 540892278 PBOWKSCIDWUHQK-PKOBYXMFSA-N 382.410 4.143 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3cccc(C(C)C)c3)n2)cc1OC 32768635 PBXSJIIDNYILNW-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB COC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccc(Cl)c12 35685529 JQNMDVNSHHRXAJ-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB Cc1cc(OCC(=O)N[C@H](C)c2ccc(F)cc2)cc(C)c1Br 30853545 MOZINMHBUGJBCM-CYBMUJFWSA-N 380.257 4.461 0 40 GIAB CCOC(=O)c1csc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1 35586199 ICPPMKYFADFUQK-UHFFFAOYSA-N 391.836 4.189 0 40 GIAB CSCc1ccc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1 32911984 BUGMCXNBAUQKGB-UHFFFAOYSA-N 383.439 4.195 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COCC)c2)cc1 224408791 WOQQQUDGBKMJCL-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(OC)cc1 224456761 CKHSYWHCBQGZPH-NRFANRHFSA-N 379.456 4.201 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222488379 YHZDJAPASREUII-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225818642 VDNVCOPKFJFJJW-OAQYLSRUSA-N 379.497 4.288 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 223784366 DOWVVKHHXMKVLU-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccccc2CN2CCCC[C@H]2C)oc1C 40107138 NQCLJMUVEAGCBS-QGZVFWFLSA-N 396.531 4.414 0 40 GIAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CC 223548115 UPQKGWJTHOUKQQ-QHCPKHFHSA-N 396.531 4.482 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558368 VUCNPZZMVJGGRX-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C 224086975 PMDBQJMIUAQKGS-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCCN3CCc4ccccc43)cc2)CC1 44907337 GBPHWUVKNGIDSB-UHFFFAOYSA-N 391.559 4.101 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)NCCCN1c2ccccc2C[C@@H]1C 222580617 FUNOFHVAQFHLII-OALUTQOASA-N 392.543 4.290 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccccc1C(C)C 224227304 LXQRPCPAJYILIM-IBGZPJMESA-N 383.488 4.306 0 40 GIAB CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1cccs1)CC2 96037027 KORGYXBRUXMIPX-UHFFFAOYSA-N 392.572 4.438 0 40 GIAB COc1cccc(-n2cnc3c2[C@H](c2ccc(OC)c(O)c2)SCC(O)=N3)c1 95480620 OYNLHFSJOKIEQI-IBGZPJMESA-N 397.456 4.019 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1 245228086 CNIVVOBIMPWAMH-YOANILIBSA-N 383.410 4.203 0 40 GIAB Cc1c(NCC(C)(C)C)cccc1C(=O)N1CCC[C@@](O)(C(F)(F)F)CC1 585083453 RRGDMIDRFSQAML-IBGZPJMESA-N 386.458 4.373 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(C)cc2OC)O[C@@H]2C[C@H](C)CC[C@H]21 257307825 TUHLEWPWTJIYSE-GPZGYZMESA-N 389.536 4.181 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)NCCCN1c2ccccc2C[C@H]1C 260808127 FUNOFHVAQFHLII-MOPGFXCFSA-N 392.543 4.290 0 40 GIAB Cc1ccccc1-c1noc(Cc2ccccc2I)n1 546967809 ZCUNJAVDVLPGRB-UHFFFAOYSA-N 376.197 4.240 0 40 GIAB Cc1nn(C(C)(C)C)c(C)c1C(=O)NC[C@@H](c1ccccc1)N1CCC(C)CC1 617401555 GCUDPNBPLPPMTQ-NRFANRHFSA-N 396.579 4.458 0 40 GIAB Cc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1cc(Cl)ccc1C 55595386 MOQQFHIBZOOEBV-UHFFFAOYSA-N 378.881 4.106 0 40 GIAB Cn1c([C@H]2CCCN2C(=O)c2ccc(OC3CCCC3)nc2)nc2ccccc21 514235142 XTIMTODGCXPWRD-HXUWFJFHSA-N 390.487 4.267 0 40 GIAB Cc1ccc(OCCC(=O)Nc2ccccc2I)cc1 6153005 LRFAMBGFFRAYBH-UHFFFAOYSA-N 381.213 4.007 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@@H]1c1nc2ccccc2s1 8072246 ACAWTOXVQGBXCW-XAVKZTDYSA-N 378.453 4.402 0 40 GIAB C[C@@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 11884923 UQSZYQJSEFKEPH-SNVBAGLBSA-N 382.892 4.449 0 40 GIAB CNc1ncccc1CN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 12326638 STMHFWZUDNLKOC-HSZRJFAPSA-N 389.499 4.288 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc1 13610766 ACWIQENJSWIKRM-UHFFFAOYSA-N 375.407 4.108 0 40 GIAB CCn1cc(CC(=O)N2CCC(OCc3ccccc3)CC2)c2ccccc21 19524782 HXDMTLOEAIFXKW-UHFFFAOYSA-N 376.500 4.412 0 40 GIAB CCCn1c(C)cc2cc(NC(=O)c3cc(-c4cnn(C)c4C)on3)ccc21 19525992 QKJLAQQEOYVWPR-UHFFFAOYSA-N 377.448 4.309 0 40 GIAB COc1ccc(Cc2ccc([C@@H]3CN(Cc4ccc(F)cc4)CCO3)nc2)cc1 19693014 SITRPAQGEUKAIW-DEOSSOPVSA-N 392.474 4.394 0 40 GIAB COc1ccc(/C=C/C(=O)O)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 226357010 YMHXGSHZNFEQKO-VZUCSPMQSA-N 398.484 4.043 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(C(=O)O)o3)c2C)cc1 226355514 LOUIGMSPFPFPNO-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccncc2)C1 19580505 PYJZNLSCSIEGMG-AREMUKBSSA-N 399.538 4.272 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2)s1 2644314 OKYDWTIPKPANFS-LBPRGKRZSA-N 386.502 4.410 0 40 GIAB O=S(=O)(NC1CCCCC1)c1cc(Cl)c(Cl)cc1Br 1660538003 HAMZYPVSEGZOGE-UHFFFAOYSA-N 387.126 4.367 0 40 GIAB O=C(/C=C/c1cccs1)Nc1nnc(-c2ccc(Br)cc2)o1 5169719 QVRZEFPSXOJMCD-BQYQJAHWSA-N 376.235 4.213 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3ccc4ncsc4c3)n(CC)c12 12378125 WZOPOYOCBNXCBN-XUTLUUPISA-N 383.498 4.472 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)on1 12422288 JFUFWDKRGSBTAE-UHFFFAOYSA-N 384.848 4.488 0 40 GIAB COc1cc(OC)cc(-c2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)c1 15084393 MVLZNJZHTCOJEC-LLVKDONJSA-N 380.473 4.148 0 40 GIAB Cc1cccc(C(=O)NCc2c(-c3ccc(F)cc3)nc3n2CCS3)c1C 17135613 KPHYAHZIPRSZIF-UHFFFAOYSA-N 381.476 4.342 0 40 GIAB O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc(F)cc1 20951134 RVPDCIALRBZELH-OAQYLSRUSA-N 380.488 4.417 0 40 GIAB O=C(NCc1ccc(-c2cccs2)o1)C(=O)Nc1cccc(C(F)(F)F)c1 575607873 DSHKKGXLOMPSLL-UHFFFAOYSA-N 394.374 4.282 0 40 GIAB O=C(Nc1ccc(F)cc1)O[C@@H]1CCC[C@@H](NC(=O)c2c(F)cccc2F)C1 77200293 VPCNURFDVXAZQQ-HUUCEWRRSA-N 392.377 4.394 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)c2cccc3c4c([nH]c23)CCCCC4)cc1 24785503 ZWDVAGFZXZOUHG-UHFFFAOYSA-N 375.472 4.391 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10446206 WUOYABAOAMALFX-UHFFFAOYSA-N 394.515 4.240 0 40 GIAB C[C@H]1CN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)C[C@H](C)O1 40073316 RAQDLOYKEXRZKZ-RYUDHWBXSA-N 394.302 4.306 0 40 GIAB O=S(=O)(NCc1cccnc1Oc1cccc(F)c1)c1ccccc1Cl 32437767 NAOMWEKYUCNKFJ-UHFFFAOYSA-N 392.839 4.145 0 40 GIAB C[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@H]1C[C@H]2CC[C@H]1C2 102317115 MONUCLPQMQDMMH-MEZWHVQBSA-N 386.499 4.489 0 40 GIAB COc1cc2nc(NC(=O)COc3ccc(F)cc3Cl)sc2cc1OC 21559499 NSLIKIKTFPLMDP-UHFFFAOYSA-N 396.827 4.124 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1F 684278 GBGPQQVBLGUOLU-LJQANCHMSA-N 396.447 4.234 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1cc2cc(Cl)ccc2oc1=O 841658 FSIUHXPEVBNUJJ-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 925123 QLOIKTMMVJHGFL-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(N2CCOCC2)cc1 949566 YPWPVYDWMXNGEP-UHFFFAOYSA-N 391.471 4.300 0 40 GIAB O=C(Nc1ccccc1)N1CC(=O)N(OCc2ccccc2)[C@@H]1c1ccccc1 1083114 SKRVEFHHUUXGNQ-JOCHJYFZSA-N 387.439 4.193 0 40 GIAB CCOc1ccc([C@@H]2CC(=O)n3nc(-c4ccc(OC)cc4)nc3S2)cc1 1468043 KUQXSQWTVPCPJP-KRWDZBQOSA-N 381.457 4.230 0 40 GIAB O=C1[C@H](Cc2ccccc2)C(=O)N2c3ccccc3C=C[C@@H]2N1c1ccccc1 1591653 HELUUHQYJVWQKD-JTHBVZDNSA-N 380.447 4.278 0 40 GIAB COc1cc2c(cc1OC)/C(=C/C(=O)Nc1ccc(C)cc1C)NC(C)(C)C2 1783757 WKDPYNJUCZBHBG-UNOMPAQXSA-N 380.488 4.225 0 40 GIAB biogenic COc1ccc(C)cc1NC1=C(Cl)C(=O)N(Cc2ccc(Cl)cc2)C1=O 1786197 HEDWXTIALFUPDE-UHFFFAOYSA-N 391.254 4.088 0 40 GIAB CCCC[C@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 2106852 NCYLRYJFQRVHOD-JXFKEZNVSA-N 395.547 4.215 0 40 GIAB biogenic C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NCCC1=CCCCC1 2624648 IPRZUCJLLOCINW-AWEZNQCLSA-N 388.512 4.109 0 40 GIAB O=C(OCC(=O)N1CCCCC1)c1ccc(-c2nc3ccccc3s2)s1 3269279 ZXJCCWDJALKRDQ-UHFFFAOYSA-N 386.498 4.194 0 40 GIAB COc1cccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1 3346621 MFCRIGWQCCXJKX-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccccc3)cc12 3467774 LGKMYDGVTOLZIA-UHFFFAOYSA-N 376.437 4.435 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 3549130 RIZJICQRJMUORF-UHFFFAOYSA-N 382.485 4.123 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2I)cc1Cl 4689067 LUVZAJMJENYRFW-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@H]2c2ccc(Cl)cc2)cc1 4928814 XAIDYCULVAPELJ-LJQANCHMSA-N 395.846 4.298 0 40 GIAB Cc1ccc(-c2cc3nc4c(c(NCC(C)(C)CN(C)C)n3n2)CCC4)cc1 4980230 SNZRUQQVUANTNS-UHFFFAOYSA-N 377.536 4.193 0 40 GIAB COc1ccc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 5008336 NWQABQXTMZITGP-UHFFFAOYSA-N 389.411 4.224 0 40 GIAB CC(C)(C)c1ccc(-c2nnc3s/c(=C/c4ccc(Cl)cc4)c(=O)n23)cc1 5025295 FJOIUMYVPAKQLX-SFQUDFHCSA-N 395.915 4.317 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1=NN(c2ccccc2)C(=O)CC1 5559059 MQVPLTQWGNNDFN-UHFFFAOYSA-N 394.431 4.071 0 40 GIAB CCCn1c(=O)c2ccccc2n2c(SC/C=C/c3ccccc3)nnc12 5689484 DZVSJGXYZBDLLQ-DHZHZOJOSA-N 376.485 4.260 0 40 GIAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccc(Cl)c1 6045189 LNBPOIBPOUYHRR-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1 6084215 PGVNYBHRFPXXLY-UHFFFAOYSA-N 386.662 4.163 0 40 GIAB COc1cccc(NC(=O)CN(C)Cc2csc(Nc3ccc(C)cc3)n2)c1 6590422 VYUHSNSDPPIRKE-UHFFFAOYSA-N 396.516 4.274 0 40 GIAB O=C(Nc1ccccc1)c1ccc(CN2C(=O)CC3(CCCCC3)C2=O)cc1 7046963 MVMVRWDBNHNTIC-UHFFFAOYSA-N 376.456 4.148 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 7129508 LTQVQVMCXILTMT-NWDGAFQWSA-N 379.551 4.176 0 40 GIAB CCc1ccccc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 7472521 ADDBJAJJJZYTSC-HKWRFOASSA-N 385.427 4.132 0 40 GIAB COc1cccc(-c2nc(CSc3nc4nc(C)cc(C)n4n3)cs2)c1 7653508 HGSLZWNQJGQMIE-UHFFFAOYSA-N 383.502 4.166 0 40 GIAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc2c(c1)OCO2 7654692 DCQDGDQSNAQEMA-UHFFFAOYSA-N 392.791 4.462 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1Cl 8092204 DIDAXWYSYXBSBB-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB O=C(Cc1ccc(-c2csc(Nc3ccccc3)n2)s1)N1CCOCC1 8157224 GAPMNPYTPURCFI-UHFFFAOYSA-N 385.514 4.017 0 40 GIAB Cc1ccc(Nc2nnc(SCc3nnnn3-c3ccccc3)s2)c(C)c1 8721473 YKISOGXIBURPQF-UHFFFAOYSA-N 395.517 4.167 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3cccc(F)c3)ccc1O2 8961298 ARUYYOSCSGGAMG-UHFFFAOYSA-N 398.415 4.293 0 40 GIAB COc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10314333 WHPJLLHHLVKUTD-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1ccc(-c2nc(NC(=O)CCc3ccc4c(c3)OCO4)sc2C)cc1 10440725 BHARFMATVJZEHL-UHFFFAOYSA-N 396.468 4.427 0 40 GIAB CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc21 10972152 WXQJRACQXLEVAQ-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)COc2ccc(Br)cc2)c1 11142586 RDFTYSRJJYWGBM-SFHVURJKSA-N 390.277 4.200 0 40 GIAB Cc1nc2c(c(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)n1)CCC2 12016777 WLFKLTSMPIYNJS-JTQLQIEISA-N 392.322 4.156 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1F 12551389 CATIUDZXVYDDQD-SFHVURJKSA-N 392.261 4.314 0 40 GIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(OC)c1 12801275 GAWFSOXIRDIODF-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1)c1ccc(Cl)cc1Cl 13022538 TZJRCRARHCXAQX-CHWSQXEVSA-N 395.286 4.316 0 40 GIAB Cc1csc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)n1 13553023 MLLJWOYPJHWEPN-UHFFFAOYSA-N 398.484 4.151 0 40 GIAB O=C(Cn1cc(-c2ccccc2)[n+]2c1CCC2)Nc1cccc(C(F)(F)F)c1 13779050 XPJNECSVXLWJQQ-UHFFFAOYSA-O 386.397 4.046 0 40 GIAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 15134123 KTKROEZNXTXIOY-OYRHEFFESA-N 394.467 4.030 0 40 GIAB CCOc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1OC 15517512 BXYHCLYFOWMNEP-UHFFFAOYSA-N 389.498 4.288 0 40 GIAB COc1ccc(Cn2c(SC)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 16841853 JDTXMWUHBQIYAT-UHFFFAOYSA-N 377.469 4.170 0 40 GIAB C[C@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1cc2ccccc2o1 18203705 JCQGDBFXMAIDKO-LBPRGKRZSA-N 395.440 4.155 0 40 GIAB CCC[C@@H](NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1ccc2c(c1)OCCO2 19501838 VMQZTZCQNTUUKB-GOSISDBHSA-N 391.471 4.428 0 40 GIAB CCOc1ccccc1-c1ccccc1NC(=O)c1cnc2c(C)cccn2c1=O 19714696 ZSTPAHULSUJXTR-UHFFFAOYSA-N 399.450 4.321 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(CCc1ccccc1)C3 19882460 QGPKDKOLOGDSDD-UHFFFAOYSA-N 381.859 4.330 0 40 GIAB CC(C)c1ccc(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)cc1 19937604 PKHQDXMPNFGJJL-UHFFFAOYSA-N 381.863 4.395 0 40 GIAB CCCCOc1ccc([C@](C)(O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 21168468 IBGVOFQHCXCDAQ-ZEQRLZLVSA-N 383.532 4.189 0 40 GIAB CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(Cl)ccc21 22234845 AMTIQHFZMCGHLQ-UHFFFAOYSA-N 375.255 4.258 0 40 GIAB CCOC(=O)C1CCN(c2ncnc3sc(-c4ccccc4)c(C)c23)CC1 22809673 CDOBSFZBBYYMOP-UHFFFAOYSA-N 381.501 4.446 0 40 GIAB CCc1noc([C@@H](C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 22931991 XONSJJBZWUNIGL-GOSISDBHSA-N 376.504 4.100 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc(NC(=O)c3cccs3)c2)c(C)s1 24103331 YMPGAQJVKROYKP-UHFFFAOYSA-N 392.527 4.480 0 40 GIAB COc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)c2ccccn2)cc1 27989659 MNPZUONAQZODMA-UHFFFAOYSA-N 376.456 4.319 0 40 GIAB O=C(CSc1ncnc2ccsc12)N[C@@H]1CCCC[C@H]1C(F)(F)F 28438159 BDVCCVSMZIPREI-NXEZZACHSA-N 375.441 4.021 0 40 GIAB CN(CC(=O)Nc1ccc(Br)cc1F)[C@@H]1CCc2ccccc21 29482645 AGXYMFYPXLDCSV-QGZVFWFLSA-N 377.257 4.146 0 40 GIAB Cc1nc(C)c(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)s1 32721469 RJKMALYHPGWZKP-UHFFFAOYSA-N 384.486 4.020 0 40 GIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(F)c2F)C1=O 32829755 BHYBBQBZLWDODK-HXUWFJFHSA-N 376.378 4.241 0 40 GIAB CCOc1ccc2nc(NC(=O)CCCc3nc(C(C)(C)C)no3)sc2c1 33146526 USKUXYBTARVVEU-UHFFFAOYSA-N 388.493 4.337 0 40 GIAB CSc1nnc(C)n1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 33772239 SULUURNHMGMGQN-UHFFFAOYSA-N 383.260 4.259 0 40 GIAB CCc1cc(C(=O)N(CC)CC)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1 36621692 LJGJTJDXJVTBIC-UHFFFAOYSA-N 380.467 4.481 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1cc2c(C)cc(C)cc2[nH]1)c1nccn1C 40049427 WWFGTVQLAHVLMD-NRFANRHFSA-N 388.471 4.046 0 40 GIAB Cc1ccc(-c2nc(CC(=O)Nc3cnc(-c4ccccc4)nc3)cs2)o1 40073929 BMMRTIJZNUTGNF-UHFFFAOYSA-N 376.441 4.350 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H](C)CCc1ccc(O)cc1 40104807 HYNUQFLFBGDBOB-KRWDZBQOSA-N 395.503 4.079 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(CN3C[C@@H](C)C[C@H](C)C3)cc2)cc1F 40121402 IDVGUURFJOPUNV-ROUUACIJSA-N 398.522 4.171 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 44847818 UGFJPCOCEYOTJJ-HXUWFJFHSA-N 380.488 4.336 0 40 GIAB Cc1ccc(CN2CCC(C(=O)N[C@H](C)COc3ccccc3C)CC2)cc1 44852554 VFYGIDVAYRCHKU-HXUWFJFHSA-N 380.532 4.099 0 40 GIAB CC(C)c1sc(NC(=O)c2ccnc(-n3cncn3)c2)nc1-c1ccccc1 53809303 IWYDSCVSBZAVAB-UHFFFAOYSA-N 390.472 4.162 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(-n2cncn2)cc1 55119766 NHWXDDBGYGSUNP-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(Cl)nc(C)n3)cc2)cc1 60342860 NLQNONOOYSKYQU-UHFFFAOYSA-N 389.864 4.340 0 40 GIAB O=C(CCc1csc2nc(C3CC3)cn12)Nc1nc(-c2cccnc2)cs1 70655564 PBRJYOSCYOCBLB-UHFFFAOYSA-N 395.513 4.363 0 40 GIAB O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)c1ccc(-n2cccc2)cc1 71832769 SNJNBNVLDMJFLM-MRXNPFEDSA-N 381.426 4.012 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 71844422 LFUCUSJMOHDMJU-VXKWHMMOSA-N 378.516 4.218 0 40 GIAB CCc1nc(C2(NC(=O)CCc3cccc(OC4CCCC4)c3)CCCC2)no1 89289983 JALPGPCBGXCDFJ-UHFFFAOYSA-N 397.519 4.472 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)c1 95465044 ABWRVAOAIMZNGH-QWHCGFSZSA-N 395.684 4.026 0 40 GIAB CC(C)n1ccc2c(NC(=O)CCCn3cnc4ccccc4c3=O)cccc21 95475496 MNXXUCLDFAOWFQ-UHFFFAOYSA-N 388.471 4.351 0 40 GIAB CCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=c1/cc(C)cc[nH]1 95946087 WPOJUQUGBPBKIR-UHFFFAOYSA-N 390.549 4.479 0 40 GIAB CN(C)c1ncccc1C(=O)N(C)c1nc2c(s1)C[C@@H](c1ccccc1)CC2 95958549 VDUDRDWPVBMVOK-INIZCTEOSA-N 392.528 4.153 0 40 GIAB CN(C)C(=O)C[C@H]1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21 96053144 YJZINCUWBXYKKE-KRWDZBQOSA-N 384.545 4.127 0 40 GIAB CC(C)c1sc(Cl)nc1C(=O)NCCCc1nc2ccccc2n1C 96232754 PHKBNJGNXQIZBC-UHFFFAOYSA-N 376.913 4.169 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccnc2)C[C@@H](c2ccc(Cl)cc2)C1 102570258 MOCBTBLZDRCFST-KUHUBIRLSA-N 377.835 4.392 0 40 GIAB COc1ccc([C@H]2[C@H]3CCC[C@@H](C3=O)[C@H](c3ccc(OC)cc3)N2N=O)cc1 102944385 QWNRHWNQHLYNSX-CGXNFDGLSA-N 380.444 4.469 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N(Cc1cccs1)C1CCOCC1 207962092 DNIVKBMBAOLQLU-UHFFFAOYSA-N 385.407 4.468 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 222409081 QXVVXZYFCFSQMX-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB C[C@@H](NC(=O)CSCc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 222658425 PCXIICVXZSKEHK-GFCCVEGCSA-N 395.883 4.361 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3c(C)c(C)n(CCOC)c3C)N21 222719450 KGEJMYFIXYTJBE-DZFGPLHGSA-N 398.576 4.434 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223142754 LIWDCGBJHDEAFM-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC 223361490 GMIKWOOBAXXNCS-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2F)c1 224117408 UPFZARIXKBCUMY-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Fc1cccc(F)c1NC(=S)NCc1nc(-c2ccccc2Cl)no1 225819296 MCMUVKRUOSRVTF-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)Cc2cc3ccccc3o2)cc1Cl 244998713 KQNLUNQAJHYTJW-LBPRGKRZSA-N 379.865 4.004 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408673416 WVKUKSQJGIUUFI-MRXNPFEDSA-N 381.472 4.341 0 40 GIAB O=C(NCCc1ccccc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408675424 INXNQLHNRGRVNX-UHFFFAOYSA-N 386.426 4.287 0 40 GIAB Cc1sc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)nc1-c1ccccc1 408738664 UJXMLIIKIREARY-CQSZACIVSA-N 395.484 4.372 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3OC)c(C)s2)cc1 408821082 CDUQGKSCDJULGB-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB CCC[C@@H](C)NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 409349789 UTZDGQMSTVJBFZ-QGZVFWFLSA-N 388.533 4.033 0 40 GIAB O=C(CCc1ccccc1C(F)(F)F)Nc1cnc(-c2cccc(O)c2)nc1 1182589583 BEEKEJXGWFNVSI-UHFFFAOYSA-N 387.361 4.439 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2Cl)c1 1545064437 BUOOQESLCVUNNK-NSHDSACASA-N 393.270 4.185 0 40 GIAB O=Cc1nc(Br)c(-c2ccc(OCc3ccccc3)cc2F)[nH]1 1857794912 VDYYIXRYPLXJCK-UHFFFAOYSA-N 375.197 4.370 0 40 GIAB Cc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3c2ccc(O)c3C)c1 881924 SLLNBTHOSAZHHL-HTAPYJJXSA-N 382.529 4.266 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCC[C@H]4C)c23)C1 933058 OFDXPUOUARLYMU-CHWSQXEVSA-N 375.563 4.309 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccnc1 1361240 YZOCWNNTIIFZIK-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@@H]1C(=O)OCC(F)(F)C(F)F 1446291 PCVZXIILIGIBNH-STQMWFEESA-N 393.764 4.305 0 40 GIAB CO[C@@H]1CCCN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)C1 102762638 RRTVVOQNZTWNDE-MRXNPFEDSA-N 376.403 4.283 0 40 GIAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)ccc1Cl 3261896 OTKCYGOQHLCWHR-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB O=C(NCCNc1ncnc2sc3c(c12)CCCC3)c1cccc(Cl)c1 4241420 LHCZRBIKEFOHSR-UHFFFAOYSA-N 386.908 4.065 0 40 GIAB C[C@]1(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1(Cl)Cl 22190274 ULBJGESLYJKROK-BDJLRTHQSA-N 385.316 4.392 0 40 GIAB O=C(O[C@H](C(=O)NCCc1ccccc1)c1ccc(F)cc1)c1cccs1 4901776 XEOFXLYZEPUCMH-IBGZPJMESA-N 383.444 4.144 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@H]32)O1 4946286 WNFQIRIRYYIJSG-PHGHRUFFSA-N 378.509 4.229 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 6234497 QRPANTRXZCQEOZ-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB CC(C)c1ccc(OCC(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1 6359042 GMEBOQSUTFLNGV-UHFFFAOYSA-N 386.561 4.004 0 40 GIAB COC(=O)c1c(COC(=O)COc2cc(C)cc(C)c2)nc2ccccc2c1C 6589870 APEZLXPKGDKPTD-UHFFFAOYSA-N 393.439 4.069 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)cs2)cc1 6681092 BCYMMEGMMNDEEP-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1Br 7246742 WAISEFGDOUOXQH-UHFFFAOYSA-N 392.677 4.062 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(OCC)c(OC)c1 7780043 KSIASAFLCIISDX-UHFFFAOYSA-N 398.411 4.374 0 40 GIAB COC(=O)[C@@H](NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(C)C 100970318 MBXPAINOGTVTGE-ULZWPUQSSA-N 383.532 4.229 0 40 GIAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc2c(c1)OCCO2 10120074 SXNZRUSCDHRCPQ-UHFFFAOYSA-N 386.407 4.442 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1 10369304 TWUDNXFXECFJEH-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB COc1ccc(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 8164827 IYVHQSRSDKNVTL-QGZVFWFLSA-N 391.876 4.164 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc2c(c1)OCCO2 949028 FAJATTYYPNXUCW-UHFFFAOYSA-N 394.427 4.325 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3nc(Br)cs3)cc2F)n1 97102737 JJDAAIXRJOXCSE-UHFFFAOYSA-N 395.257 4.100 0 40 GIAB O=C(Nc1cccc(C2SCCCS2)c1)c1ccnc(-n2ccnc2)c1 58044676 GXYPPQIQFCEBGF-UHFFFAOYSA-N 382.514 4.388 0 40 GIAB O=C(NC1CC1)[C@H](Nc1ccc(OCC(F)(F)F)cc1)c1ccc(F)cc1 10179580 VACMPKKILTZLIY-QGZVFWFLSA-N 382.357 4.199 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)o2)c1 27572782 RJNZOEHTMMEVHE-IEBWSBKVSA-N 390.487 4.457 0 40 GIAB O[C@@](c1ccccc1)(c1ccc(F)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20792782 NAOLDPFPKNQJJY-DQEYMECFSA-N 391.486 4.178 0 40 GIAB O=C1C[C@@H](c2ccco2)Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc21 20672998 PICJUYPMOZEJQH-IBGZPJMESA-N 387.483 4.441 0 40 GIAB COc1ccc(-c2nsc(NC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1OC 27794695 YURCRTXRHGABST-UHFFFAOYSA-N 399.516 4.377 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccccc2N2CCCCC2)c(OC)c1 57984570 UNEBTJCTUQVCGH-UHFFFAOYSA-N 383.492 4.358 0 40 GIAB C[C@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(F)cc1Cl 10769288 KLKZUHNRLWDTRL-NSHDSACASA-N 375.831 4.267 0 40 GIAB CCc1cc(C(=O)N2CCC[C@@H](C)C2)c2c(C)nn(Cc3ccccc3)c2n1 36621589 KPVZLMHZHJLOAO-MRXNPFEDSA-N 376.504 4.223 0 40 GIAB CN(CCCC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccs1 11327443 BCFFEIRRNQFSTM-UHFFFAOYSA-N 394.562 4.085 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NCc1ccc(Cl)cc1 3340534 CIPLNNHLGFMYPY-UHFFFAOYSA-N 396.661 4.285 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccccn5)C4)nn3c2)c1 306135612 OVYAOUSKNKUVGZ-FQEVSTJZSA-N 399.498 4.180 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3c2O[C@H](C)[C@H]3C)N2CCCC2)cc1 12812827 CQSLJXBRRNJIEF-YVHKJVDXSA-N 394.515 4.147 0 40 GIAB CC(=O)c1cccc(NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 3448249 LYBOWSCKBXYYBP-UHFFFAOYSA-N 387.439 4.192 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1 3498697 CDZMIRVNZGJNPK-UHFFFAOYSA-N 394.456 4.186 0 40 GIAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)cc1Cl 3514484 UUNYJLXEVZTTPJ-SFHVURJKSA-N 385.803 4.478 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12971349 OGLANFOBLIKPNE-FRXJQHJJSA-N 386.923 4.486 0 40 GIAB CCc1ccc([C@H](NC(=O)Cc2ccc(N3CCCC3=O)cc2)C(C)C)cc1 12927526 BUBMUFBGRWBPDE-XMMPIXPASA-N 378.516 4.432 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@@H](C(=O)Nc2ccccc2)c2ccccc2)n1 24959196 IQPWMCZBTDJNSK-LJQANCHMSA-N 379.485 4.195 0 40 GIAB Cc1ccc(NC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1Cl 13017657 YHBBFAQTXFBLHT-UHFFFAOYSA-N 387.842 4.146 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)c1 38486534 BSCCBALOJSITJD-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc(Cl)ccc1Cl 70761644 JXGMHNQNAQTMGM-QGZVFWFLSA-N 396.295 4.159 0 40 GIAB Fc1ccc(CN2CCCC[C@@H]2c2nnc3n2CCCC3)cc1C(F)(F)F 92812035 UQZNSERWDMFABH-MRXNPFEDSA-N 382.405 4.500 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 5206151 HFXGVPVDIQDOOO-UHFFFAOYSA-N 395.768 4.098 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1 14095420 HXNVSUPBCLTCLR-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB COc1ccc(OCCC(=O)N[C@@H](C)c2ccccc2Br)cc1 14237772 VKSZUHIWKNPYEY-ZDUSSCGKSA-N 378.266 4.104 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(OC)cc1 4815117 FHFNDUOKKMPZGL-VQTJNVASSA-N 376.460 4.154 0 40 GIAB CCOc1ccc([C@@H]2CCCN2Cc2nc(-c3ccccc3OC)no2)cc1 15372259 XDSRUARLSINDAU-IBGZPJMESA-N 379.460 4.481 0 40 GIAB COC(=O)C[C@@H](NC(=O)/C=C/c1ccc2cc(OC)ccc2c1)c1ccccc1 15480136 LEZIAIHARJQFJL-SNMYMPMCSA-N 389.451 4.282 0 40 GIAB CCc1cccc(NS(=O)(=O)c2c(C(=O)OC)sc3cccc(F)c23)c1 7428272 FPKWSVLOKIAVPV-UHFFFAOYSA-N 393.461 4.190 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CSc3nnc4n3CCCCC4)c2)cs1 7780534 LTMXZPYVQAELDX-UHFFFAOYSA-N 399.545 4.167 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C)n2Cc2ccccc2)c1C 7729401 OOTXHODRYUCEJG-HNNXBMFYSA-N 396.516 4.146 0 40 GIAB COc1ccc(CCCC(=O)N[C@H]2NC(c3ccccc3)=C(C)S2)cc1C 408915916 RTZQRIDFONJEPS-QFIPXVFZSA-N 382.529 4.451 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)c1ccc2c(c1)OCO2 8395421 IZUSMPUBDPRHNZ-UHFFFAOYSA-N 385.470 4.045 0 40 GIAB CCOc1ccc(-c2nc(C(=O)NCC[C@@H](O)c3ccccc3)cs2)cc1 72303063 SPGVYHGOLOXHDQ-LJQANCHMSA-N 382.485 4.062 0 40 GIAB C[C@H](NC1(CNC(=O)c2cc3c(s2)CCCC3)CCOCC1)c1ccccc1 95959170 PDSKWODPWDKXHQ-KRWDZBQOSA-N 398.572 4.257 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 20610422 LWTRNOKGHUVRID-UHFFFAOYSA-N 390.418 4.140 0 40 GIAB Cc1cc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cc2n[nH]cc12 501752037 OQAZGFAFAYNXCT-UHFFFAOYSA-N 393.397 4.076 0 40 GIAB COc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1F 71325896 FRYCTTNJHIKUHF-UHFFFAOYSA-N 385.420 4.489 0 40 GIAB COc1ccc(CCC(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1 70635436 OOXFIXSGLUGNAO-IBGZPJMESA-N 393.405 4.247 0 40 GIAB COc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 36247000 NEBXJDYORGNVND-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccn3)on2)cc1 35325106 IADRDSJUEIGQAJ-QFIPXVFZSA-N 385.423 4.265 0 40 GIAB O=C(CCc1cccc(Cl)c1Cl)Nc1ccc(C(=O)NC2CC2)cc1 31715022 CADPEGMGBARLNS-UHFFFAOYSA-N 377.271 4.457 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)cc1F 44836552 ZHKIFELJLNVBSG-UHFFFAOYSA-N 391.196 4.304 0 40 GIAB O=C(NCCc1ccc(F)cc1)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 40139386 YDPANRRGVZLBGW-NRFANRHFSA-N 391.446 4.047 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 224767648 WTLRMQRUDGMNCS-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2cccn2-c2ccccn2)o1 43277773 RHBVBOAEVDDDEA-UHFFFAOYSA-N 375.476 4.063 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl 222515749 NBTRCDWKPRJMDG-UHFFFAOYSA-N 394.924 4.420 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)cc1 223051572 UIAKGXWEMIFCIB-QFIPXVFZSA-N 380.532 4.043 0 40 GIAB Oc1nc(N2CCCC2)nc2ncn(-c3cc(Cl)cc(Cl)c3)c(=S)c12 40385839 LATQIDLJCGDXLR-UHFFFAOYSA-N 394.287 4.158 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc21 225721999 WAPLRJNSIOWSGZ-UHFFFAOYSA-N 398.509 4.427 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1F 222713870 XFLLLZVQDBVHRG-UHFFFAOYSA-N 391.493 4.219 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2cc(F)ccc2OC)c2ccccc2O1 224330656 VFRGTGXIAZEXEG-MRXNPFEDSA-N 393.480 4.195 0 40 GIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)NCc1ccccc1 224883452 ZPLNBIMYKDXCRE-UHFFFAOYSA-N 385.261 4.353 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CCCN2C(=O)c2cccnc2O)CO[C@H]1c1ccc(F)cc1 257332076 XVQQRBLIOHECJX-JTAQYXEDSA-N 398.478 4.335 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3c(C)c(C)n(CCOC)c3C)N21 260769114 KGEJMYFIXYTJBE-QMMLZNLJSA-N 398.576 4.434 0 40 GIAB COc1cnccc1[C@@H](C)NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1 623918706 ZEYVACNDLDWZJK-UKRRQHHQSA-N 375.419 4.019 0 40 GIAB O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCC2(CCOCC2)CC1 630289880 OOKWLUGXHQDNDD-UHFFFAOYSA-N 379.456 4.085 0 40 GIAB Cc1ccnc(-c2ccc(NC(=O)N[C@H](C[C@@H]3CCCO3)C(F)(F)F)cc2)n1 653985333 CNIUSODRDVTPFM-JKSUJKDBSA-N 394.397 4.074 0 40 GIAB O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CO)C2 663853164 BFTIMARIVVZFIS-NHRGSCSFSA-N 398.934 4.426 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)[C@@H](C)OCC(F)(F)F 58162024 CQMWUGJNDKSJND-CYBMUJFWSA-N 395.377 4.436 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 85911284 MENQCIVHHONJLU-GLRWHWIHSA-N 398.565 4.422 0 40 GIAB in-vitro CCCc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)[nH]c(C)c1C(C)=O 95364810 MDRTXXUTFZKVEX-UHFFFAOYSA-N 387.505 4.342 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1 5439696 ZBGHRYBZUDJEFU-UHFFFAOYSA-N 392.908 4.139 0 40 GIAB COc1ccccc1NCCC(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5658851 XOLJPGFGXGQYGW-MBOZVWFJSA-N 391.508 4.044 0 40 GIAB O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1 13453959 SXQJYOFGDMEBOC-UHFFFAOYSA-N 385.466 4.337 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)Nc1c(C)n[nH]c1C 14404675 HPLSSUNMKZOYJP-UHFFFAOYSA-N 398.850 4.193 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1 19081006 PNDKZVYARDARAN-VWLOTQADSA-N 392.543 4.249 0 40 GIAB COc1cc2c(cc1CN1C[C@@H]3[C@@H](CC[C@@]3(O)c3ccc(C)cn3)C1)CCCC2 19215984 AVKOHJMUXDCELH-HOKHCIIBSA-N 392.543 4.007 0 40 GIAB CC(=O)N1CCc2nc([C@H]3CCCCN3CC[C@@H](C)c3ccccc3)ncc2C1 19455674 NWYWNAWJOVKKDC-WZONZLPQSA-N 392.547 4.102 0 40 GIAB C[C@H]1Cc2cc(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)ccc2O1 19714224 IEXDOBGRPGWZCV-AWEZNQCLSA-N 397.906 4.141 0 40 GIAB Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 6508974 IDZOQMFADYPOEL-UHFFFAOYSA-N 396.468 4.084 0 40 GIAB Cc1cc2cc(CNc3ccc(N4CCC[C@@H](O)C4)cc3C)c(=O)[nH]c2cc1C 12088342 JSFZNAYCVHLMIJ-OAQYLSRUSA-N 391.515 4.027 0 40 GIAB Cc1noc(C)c1[C@@H](C)CNC(=O)N1CCO[C@H](c2cccc(Cl)c2)[C@H]1C 660943899 ZOWXYELJPPUSDM-CFZJUORYSA-N 391.899 4.220 0 40 GIAB C[C@@H](C(=O)Nc1cccnc1Cl)N(C)Cc1ccccc1N1CCCCC1 15103894 GVMCOZZMCRCJLR-INIZCTEOSA-N 386.927 4.184 0 40 GIAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(c2cccc(Cl)c2)CC1 26297329 RCCTUDBXZRIZGD-DZGCQCFKSA-N 389.849 4.293 0 40 GIAB O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc(F)c(F)c1 4356441 FGHHOWLHNXLNLH-UHFFFAOYSA-N 375.375 4.292 0 40 GIAB Cc1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C)sc32)cc1 4882580 VBPDMVSYMDTJCW-UHFFFAOYSA-N 390.508 4.247 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(CC)s3)ccc21 8840753 AATAXPQOWWDLNH-UHFFFAOYSA-N 392.546 4.191 0 40 GIAB Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)Nc3cccc4ccccc34)c(=O)c12 10166779 SZWPPSBZLLFREH-UHFFFAOYSA-N 394.434 4.428 0 40 GIAB O=C(c1cc2ccccc2s1)N1CC[C@@H](Oc2cnc3ccccc3n2)C1 618254987 JPZFHXAEVKHZTK-OAHLLOKOSA-N 375.453 4.138 0 40 GIAB O=C(c1cc2c(F)cccc2s1)N1CCC[C@H]1c1nnc2n1CCCCC2 40080277 PBVOAVRIQZTNFZ-HNNXBMFYSA-N 384.480 4.336 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)c(C)s1 40074281 VOHWCTXLIFDJCR-FZKQIMNGSA-N 376.497 4.136 0 40 GIAB COc1ccc(NCC(=O)N2CCC[C@H]2c2cccs2)cc1OC(F)F 40061297 FSPZBXNCDFVFNC-ZDUSSCGKSA-N 382.432 4.134 0 40 GIAB COc1cccc(N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)c1 31357933 LGHXXCNTONBKGK-UHFFFAOYSA-N 378.497 4.386 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 20401047 IDBXPOVIOKCOEP-MRXNPFEDSA-N 393.270 4.245 0 40 GIAB CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 32719117 UEFQOINNQTVVFQ-VQIMIIECSA-N 397.471 4.051 0 40 GIAB COC(=O)c1cccc(COC(=O)Cc2csc(-c3cccc(F)c3)n2)c1 21487956 WXZZJHMHBXEBBJ-UHFFFAOYSA-N 385.416 4.022 0 40 GIAB O=C(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2F)c1)c1ccco1 32895589 HLCZRHCCNZBEPI-UHFFFAOYSA-N 394.811 4.125 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 934809 COJGFLIDNHPGAT-LJQANCHMSA-N 397.906 4.314 0 40 GIAB CC1(C)[C@]2(C(=O)Nc3ccc(I)cc3)CC[C@@]1(C)C(=O)C2 1462942 WFNHRHRZROAYQH-DLBZAZTESA-N 397.256 4.015 0 40 GIAB CSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)CCC3 2233763 RYCFXLTZMFZHRA-UHFFFAOYSA-N 394.572 4.089 0 40 GIAB COc1ccc([C@H](NC(=O)c2ccc(F)cc2)c2ccc(OC)c(OC)c2)cc1 2285077 RQKDGMWWMLZEJL-QFIPXVFZSA-N 395.430 4.371 0 40 GIAB CCSc1nc(NCCN(CC)CC)c2c3c(sc2n1)COC(C)(C)C3 2400709 XVYUSHGXNRINLW-UHFFFAOYSA-N 394.610 4.408 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@H]3C)s2)c(C)c1 2653653 AKZZZXWFOZQAOE-CQSZACIVSA-N 376.551 4.392 0 40 GIAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1CCCO1 2760298 YVXRLRCETRYQJD-NRFANRHFSA-N 391.471 4.458 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccco2)c2ccccc2)c1 3387900 FMPNUOWMLXAGKI-JNCYCUAHSA-N 377.396 4.225 0 40 GIAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3ccccc3)n2n1 4050928 CFDDKQZRGRRWDT-UHFFFAOYSA-N 380.473 4.149 0 40 GIAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C=C12 4073805 JUVOJPIKDRDACF-AONIYGCRSA-N 397.559 4.355 0 40 GIAB biogenic Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3cc(C)cc(C)c3)cs2)cc1 4570874 ZQSMQDXGVWIMLS-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)c(OC)c1 4619909 QCFVRDMHAVSVQQ-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB COc1ccc(CNC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 4672753 LKCORRDFWDOQEO-UHFFFAOYSA-N 388.467 4.457 0 40 GIAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 4734780 AFZVLTUJWMYUQF-LJQANCHMSA-N 397.862 4.168 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(Br)cc1)CC2 4954552 UCVWYDSCTUOUEN-LBPRGKRZSA-N 390.277 4.226 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSc1cc(C)nc2ccc(OC)cc12 5014968 MCBVIWGARPKSLG-UHFFFAOYSA-N 396.468 4.069 0 40 GIAB CCCC(=O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1 5234557 ITDKJBGGGGSEBP-UHFFFAOYSA-N 375.490 4.341 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1Cl 5438764 PRNWJKFQMHUREI-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)o2)ccc1N1CCCCC1=O 5441371 PMQYWEJHNBRTSW-UHFFFAOYSA-N 377.238 4.120 0 40 GIAB CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 6314808 BWLBWOKPEBSJJG-UHFFFAOYSA-N 393.770 4.085 0 40 GIAB O=C(Nc1ccccc1)c1ccc(Cn2cnc3ccc(Cl)cc3c2=O)cc1 6649014 SXLLMEZLXNDVGE-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB COc1cccc(-c2nc(CSc3nnnn3-c3cccc(F)c3)cs2)c1 7170027 NGHNQRCRPMZDED-UHFFFAOYSA-N 399.476 4.226 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N(C)C(c2ccccc2)c2ccccc2)c1 7211737 BYALOXUDQNLTRO-UHFFFAOYSA-N 379.481 4.299 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O 7237445 KXTHFDLLWJJBSO-CYBMUJFWSA-N 396.468 4.071 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1 7669757 AGMHUKJUUPFXHQ-UHFFFAOYSA-N 379.909 4.440 0 40 GIAB Cc1nc2ccc(Cl)cc2c(-c2ccccc2F)c1C(=O)N1CCOCC1 7847939 ZFJRJHYOZKXKGL-UHFFFAOYSA-N 384.838 4.475 0 40 GIAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)cc1 8073401 RYFNHSJOYOVYGQ-UHFFFAOYSA-N 393.508 4.387 0 40 GIAB Cc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c(C)c1 8209888 TUYCXULGSQPVBT-UHFFFAOYSA-N 384.526 4.416 0 40 GIAB Cc1cc(NC(=O)/C=C/c2ccc(Br)o2)ccc1N1CCCC1=O 8704412 WDWSBSNMGXJRST-RMKNXTFCSA-N 389.249 4.129 0 40 GIAB O=C(NC[C@H]1CC(=O)N(c2ccccc2)C1)NC(c1ccccc1)c1ccccc1 9039058 CAZQDIHDYBMDSB-LJQANCHMSA-N 399.494 4.128 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCN(c4ncccn4)C3)ccc21 9423598 BIPKQEUBSKWKJF-QGZVFWFLSA-N 399.498 4.460 0 40 GIAB Cc1nc2ccc(NC(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)cc2s1 10270815 XAQULYYIOXFKHM-UHFFFAOYSA-N 392.440 4.018 0 40 GIAB C[C@@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1nc2ccccc2n1C(F)F 10319965 NGKGLEJJGMCNEJ-GFCCVEGCSA-N 398.413 4.271 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)ccc1N1CCCC1 11324384 UUPANWLMJSYERD-AWEZNQCLSA-N 381.501 4.280 0 40 GIAB Cc1ccc2nc(C)c(NC(=O)C3c4ccccc4Oc4ccccc43)c(=O)n2c1 12180792 NYXCWSCICCEZEU-UHFFFAOYSA-N 397.434 4.188 0 40 GIAB Cc1cc(-c2cnc(NCCCN3CCC[C@H](C)C3)nc2-c2ccco2)on1 12184357 JDADIFANMDHFMD-HNNXBMFYSA-N 381.480 4.234 0 40 GIAB C[C@@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)C1 12291307 CIHOOYRCGOLJIW-UZUQRXQVSA-N 396.506 4.184 0 40 GIAB COc1ccc(OCCCSc2nc(C)c(C)n2C[C@H]2CCCO2)cc1 12520001 XQTXUHKUKIDXSV-LJQANCHMSA-N 376.522 4.249 0 40 GIAB COCCN(Cc1cccs1)C(=O)CSc1cc(C)c2ccccc2n1 12545365 JZIICMABPRPQOK-UHFFFAOYSA-N 386.542 4.372 0 40 GIAB Cc1ccc2c(CC(=O)Nc3ccc(C(=O)c4nccn4C)cc3)coc2c1C 12548149 QRFYZBDSRXLTNX-UHFFFAOYSA-N 387.439 4.195 0 40 GIAB COc1ccccc1CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21 12659789 OIPXGHPONYZIRJ-TURXUYEKSA-N 383.532 4.142 0 40 GIAB biogenic COC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c1 12756945 SPFORMMRVCXJTE-UHFFFAOYSA-N 387.395 4.171 0 40 GIAB Cc1ccc(-c2csc3ncn(C[C@@H]4COc5ccccc5O4)c(=O)c23)s1 12821092 OSSCLWJAWJGLER-CYBMUJFWSA-N 396.493 4.335 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1)c1ccccc1 12897920 ZBSLAEPMBFTWIP-IBGZPJMESA-N 397.475 4.079 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NC[C@H](c1ccco1)N1CCCC1 14235360 NQFBGKDRVRSVDX-QGZVFWFLSA-N 381.501 4.278 0 40 GIAB CC(C)(C)c1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc(C(C)(C)C)c1O 16437587 QAXGXSQRBHFIKI-BRVCPTFNSA-N 384.520 4.189 0 40 GIAB C[C@@H](Oc1ccc(F)cc1Cl)c1nn2c(=O)c3ccccc3nc2s1 17076863 FCRJMFYWFMLDOT-SECBINFHSA-N 375.812 4.237 0 40 GIAB COc1cc(NC(=O)c2cccc(C)c2)ccc1N1C(=O)c2ccccc2C1=O 17078801 GSZFZEANWBOCEX-UHFFFAOYSA-N 386.407 4.057 0 40 GIAB O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 17877362 VVBYVJMEPGGKEO-CQSZACIVSA-N 396.251 4.116 0 40 GIAB CN(C)CC(C)(C)CNc1ncc(-c2cccc(Cl)c2)c(-c2nccn2C)n1 19085022 GPVSEEHMEDYPRH-UHFFFAOYSA-N 398.942 4.197 0 40 GIAB CCc1cc(C(=O)N2CCO[C@@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)on1 19693610 GDUORFPWWHNKSH-HXUWFJFHSA-N 397.862 4.166 0 40 GIAB CC(C)n1c([C@H]2CCCN(Cc3cccnc3N(C)C)C2)nc2ccccc21 19715729 KIHWBYBKYBMJGD-IBGZPJMESA-N 377.536 4.458 0 40 GIAB Cc1c(Cl)ccc2c(C(=O)N3CCN(C)CC3)cc(-c3ccccc3)nc12 20295470 IEMJVVQLLFNUDS-UHFFFAOYSA-N 379.891 4.251 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(C(F)(F)F)cc1 21527502 ZYRNTPFJFLGNMK-UHFFFAOYSA-N 380.347 4.339 0 40 GIAB Cc1cccc(OCc2nnc(SCc3ccc(-n4cccn4)cc3)o2)c1 21735764 LAPDUEBGFQXPMR-UHFFFAOYSA-N 378.457 4.435 0 40 GIAB CN(Cc1nc2ccccc2s1)Cn1nc(-c2ccc(F)cc2)n(C)c1=S 23850829 PKZWSDYNWXJDPN-UHFFFAOYSA-N 399.520 4.456 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)cc1 25609911 DUYWHNFYTRASIZ-QAPCUYQASA-N 386.517 4.019 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 26964925 QEEBRPGZBVVINN-JIYCZUTCSA-N 386.532 4.242 0 40 GIAB biogenic,in-vitro O=C(OCc1cc(-c2ccccc2)no1)c1ccc(OC[C@H]2CCCO2)cc1 29872839 ADCPWIBMCZIATK-LJQANCHMSA-N 379.412 4.256 0 40 GIAB COc1ccc(/C=C/C(=O)N(Cc2cccc3[nH]ccc23)C2CC2)cc1OC 32123779 QCTMVHQSPIPMNY-YRNVUSSQSA-N 376.456 4.390 0 40 GIAB biogenic COCCn1c(-c2ccc(C)s2)cs/c1=N\c1cccc(NC(C)=O)c1 32772238 XCJQIAQDQZEZDM-VZCXRCSSSA-N 387.530 4.424 0 40 GIAB Cc1nc(C)c(-c2nnc(S[C@@H](C)C(=O)NC3CCCCCC3)o2)s1 32905947 XXMLQXCWQIBNLT-NSHDSACASA-N 380.539 4.130 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2C)c2cccc(OC)c2)cc1 36246006 VMDATEFAESDTDM-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB COc1ccc([C@H](CNC(=O)C2(c3ccc(F)cc3)CCCC2)N(C)C)cc1 36750508 CYIMSVIQLINBGH-NRFANRHFSA-N 384.495 4.065 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 38755509 ROYAVSZYMLYVPA-OXHGWOFKSA-N 392.543 4.318 0 40 GIAB CC[C@H](C)[C@H](C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1 40059989 MROWKXRNYALGBN-AOMKIAJQSA-N 378.472 4.104 0 40 GIAB O=C(Nc1cccnc1)c1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1 40091050 YDSOCDQSSYEVFN-UHFFFAOYSA-N 375.472 4.345 0 40 GIAB CCN(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCCCO2)c1ccsc1 40103835 RYMYSDDLZZAADV-QGZVFWFLSA-N 389.521 4.114 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 44911870 DNJSUICHJUSMNF-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB Cc1nc2ccccc2nc1CN1CCC(C(=O)c2cc(F)ccc2F)CC1 47797064 IIASCOIWFUHAHU-UHFFFAOYSA-N 381.426 4.311 0 40 GIAB Cc1cc2ccccc2n1CC(=O)NCCc1ccc(N2CCCCC2)cc1 48286448 APKXBIZSJSEPDZ-UHFFFAOYSA-N 375.516 4.299 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 57988330 JDQVIPSVXGWWED-CQSZACIVSA-N 394.368 4.335 0 40 GIAB Cc1noc([C@@H](C)NC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)n1 58115324 QZNSTGTVEUFIOU-LLVKDONJSA-N 380.429 4.253 0 40 GIAB COc1cccc2cc(C(=O)N3CCC(Cn4ccnc4C(C)C)CC3)oc12 62017623 GHGYLLZNHZVCOA-UHFFFAOYSA-N 381.476 4.314 0 40 GIAB Cc1cc(Br)c(O)c(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c1 63109878 NYRDKZLNKMWJHV-DYVFJYSZSA-N 390.277 4.065 0 40 GIAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@H]32)nc1 72392560 RVISNTQROXODTJ-NQYLQCIDSA-N 377.315 4.426 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC2(CCC2)C1 79102095 HOJKWRRWKQNJRB-UHFFFAOYSA-N 382.464 4.151 0 40 GIAB C[C@@H]1CN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC(C)(C)O1 84705746 ITORIWFWIJREMP-OAHLLOKOSA-N 395.528 4.495 0 40 GIAB CCCN(Cc1ccsc1)S(=O)(=O)c1ccccc1OC(F)(F)F 96120456 HMVJGEHDIRMLJB-UHFFFAOYSA-N 379.425 4.248 0 40 GIAB O=C(NCc1ccncc1)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1 96147749 NSDDJEIFBDOXKN-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCCOc2ccc3ccccc3c2)c2c(C)cccc21 96300729 SKYSNMZHEILNQA-JOCHJYFZSA-N 388.467 4.141 0 40 GIAB COc1ccc([C@@H]2NC(=S)N(C)C(C)=C2C(=S)Nc2ccccc2)cc1 100857973 QDVIZXBWRULTFU-SFHVURJKSA-N 383.542 4.270 0 40 GIAB CCOc1ccc(N[C@@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 101277124 ULTACHDGPULHLC-OAHLLOKOSA-N 379.243 4.136 0 40 GIAB CSc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1 211264739 FNFIMNKMQUYOCM-UHFFFAOYSA-N 388.514 4.344 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 219554489 RVKZNEMXTKMCJP-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 222958388 BIJZHWKTKRFMJG-PMACEKPBSA-N 380.517 4.297 0 40 GIAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)c1 224520944 ADLJUFXOIMSTDP-PMACEKPBSA-N 378.501 4.212 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N[C@H](C)COc3ccc(C)c(C)c3)cc2)n1 225294217 RBIDNMKZXDIJCD-LJQANCHMSA-N 391.515 4.362 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCc2ccc(OC(C)C)cc2)cc1C(C)C 225490792 CFFXQRZXRMNVIM-UHFFFAOYSA-N 391.533 4.393 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1 225569296 YYTFVNNYXGUNDQ-UHFFFAOYSA-N 386.517 4.180 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCSCc2ccco2)c1 225594323 UPCPWZNPLLZLHE-UHFFFAOYSA-N 398.937 4.330 0 40 GIAB CC(C)Oc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)cc1 225647122 LXTJOFYZNGIOHN-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(C)c(-c2ccc(C(=O)O)o2)c1 226355583 UOBSFORBKJYILR-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB C[C@@](O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 238851287 JITFLMMEUGYEQE-HXUWFJFHSA-N 391.389 4.408 0 40 GIAB Nc1c(C(=O)NC2CCCC2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173417 MKUSBZPNYNEJOI-UHFFFAOYSA-N 383.439 4.449 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]32)C1 257348717 ICLVBZVECAGRBZ-KXHBOHSMSA-N 390.520 4.072 0 40 GIAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1 408595661 QYFVTBOCXXSWIP-UHFFFAOYSA-N 399.875 4.057 0 40 GIAB CCOc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408628164 VDKLJKHMRLBNAR-UHFFFAOYSA-N 397.496 4.489 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC)c3ccccc23)C1=O 409010355 CIAWGARKICYJTM-RNEAKCBISA-N 399.468 4.226 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1cccc(Cl)c1 409170852 XMIOOXLFCHFFTC-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB Cn1cc(Br)c(CN2CCC(c3ccnc4ccccc34)CC2)n1 568175088 RDBFQTVYHIRMNV-UHFFFAOYSA-N 385.309 4.110 0 40 GIAB CC(C)n1ncc2c1[C@@H](NCc1c(Cl)cccc1N1CCOCC1)CCC2 585085932 YIQMPQDTXSZDQH-IBGZPJMESA-N 388.943 4.121 0 40 GIAB CC(=O)[C@@H]1C[C@H](CC(=O)Nc2cnn(-c3ccccc3)c2C(F)F)C1(C)C 655203341 YKPASBYIBSPJSS-HIFRSBDPSA-N 375.419 4.390 0 40 GIAB COc1ccccc1C(C)(C)c1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1 683603678 QVWGVGRURPJEJC-SFHVURJKSA-N 377.444 4.054 0 40 GIAB C[S@@](=O)(=S)OCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 1569986066 GIDVLUOYQJLJKD-QHCPKHFHSA-N 391.341 4.423 0 40 GIAB Cc1c(C(=O)N[C@H](C)c2ccc(N3CCNC3=O)cc2)[nH]c2c(Cl)cccc12 1638741963 AWXXCCNNQGOCPQ-CYBMUJFWSA-N 396.878 4.150 0 40 GIAB COCCCN1CCC[C@]2(CCCN(C(=O)Nc3ccccc3SC)C2)C1 2056223280 CQSBMPNWSYUJTD-NRFANRHFSA-N 391.581 4.155 0 40 GIAB Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 869906 VJYPARNMCPDTDO-UHFFFAOYSA-N 398.919 4.207 0 40 GIAB CC1(C)C[C@@]2(C[C@H](c3ccc(Cl)cc3)c3ccc(O)cc3O2)NC(=S)N1 908128 RLMGQYYFQOXBIS-UZLBHIALSA-N 388.920 4.303 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3)n2C)cc1 917248 HSUSOWWFQXCOGA-HNNXBMFYSA-N 394.500 4.112 0 40 GIAB COC(=O)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)CS2 1386946 CETYKMBFZPXCCT-UHFFFAOYSA-N 381.375 4.131 0 40 GIAB CCOc1cc(C=O)cc(I)c1OCCc1ccccc1 1441046 CHZQYDMIRLXDIA-UHFFFAOYSA-N 396.224 4.124 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCCC2)CC1 1462391 HBQIWOFGAZMSGH-UHFFFAOYSA-N 376.500 4.218 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc2ccccn12)c1ccccc1 2619300 YIWGBCHQZHTLJG-GOSISDBHSA-N 378.432 4.341 0 40 GIAB CCCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 2799856 GIBINFBQYWVTOU-UHFFFAOYSA-N 395.450 4.269 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc(C)ccc2NC(=O)c2ccco2)c(C)c1 2881291 JJOJINVPFICAND-UHFFFAOYSA-N 378.428 4.475 0 40 GIAB COc1ccccc1/C=C(/C(=O)OCC(=O)N(C(C)C)C(C)C)c1ccccc1 3321882 JAACNFQXSGNOHI-RCCKNPSSSA-N 395.499 4.424 0 40 GIAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Br 3590802 GZTYNTJIPQXYEF-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB Cc1ccc(C)c(CSC2=NCCN2C(=O)COc2ccc(Cl)cc2)c1 4120327 JTUUPUCWVOXRPO-UHFFFAOYSA-N 388.920 4.467 0 40 GIAB CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccccc1 4134586 SHCSUAFBLUFXJT-UHFFFAOYSA-N 399.468 4.466 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(Br)s1 4348420 RTCKIVSFIWCQEU-UHFFFAOYSA-N 383.248 4.101 0 40 GIAB COc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc12 4580649 KVNBCOKHFRDHNL-UHFFFAOYSA-N 385.529 4.343 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 4716129 SMEFJEGRUITDOL-IBGZPJMESA-N 393.878 4.476 0 40 GIAB O=C(c1ncoc1-c1ccc2ccccc2c1)N1CCN(c2ccccc2)CC1 4932797 LQQPBGVCIVSYJX-UHFFFAOYSA-N 383.451 4.457 0 40 GIAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(F)cc1 5164562 PQNBYCABHFNLBR-NWSQWKLXSA-N 383.463 4.343 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 5184587 XEAAFNSXKDSVOV-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1C 5655202 FGHFEAZDYLXCRV-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1Cl 5655774 QFUYAIOCVAXKQN-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccccc1C(=O)Nc1ccccc1 6461107 QSESRMQJHJVQJY-KRWDZBQOSA-N 386.451 4.296 0 40 GIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)C(C)(C)C)c2n1 6560393 JOEGCRRXVHJMMH-UHFFFAOYSA-N 384.259 4.387 0 40 GIAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2ccccc2c1=O 6563897 PMLKOTDDBNQJLC-INIZCTEOSA-N 395.528 4.022 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccc(O)cc2)cc1 6679316 MDBLWYKAVCXRSF-ORAYPTAESA-N 395.484 4.058 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(Nc3ccccc3F)s2)[C@@H]1C 6789467 DCGIUIZBOQWUAK-BZPMIXESSA-N 394.541 4.454 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1cccc(Br)c1 6820380 MPFXIFDKUUEHKA-CLWVCHIJSA-N 378.266 4.081 0 40 GIAB CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 6954394 IICGXVKBCOQYNV-HNPUNDFXSA-N 398.484 4.336 0 40 GIAB O=C(CSc1nnc(NC2CC2)s1)NC(c1ccccc1)c1ccccc1 7577322 IRTJJDIPNWJOOE-UHFFFAOYSA-N 396.541 4.110 0 40 GIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCCCC2)cc1 7781762 CYKHXVHSWACONI-UHFFFAOYSA-N 395.503 4.152 0 40 GIAB CCOC(=O)N1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1 7981117 XSCZDONATHLEHY-UHFFFAOYSA-N 388.518 4.007 0 40 GIAB CC(C)[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 8124314 DXNQQGCTPUCQAU-QFIPXVFZSA-N 385.435 4.073 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc2cccnc12 8130478 ZJBJECOJYYDHPU-UHFFFAOYSA-N 383.455 4.472 0 40 GIAB COc1ccc(COC[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1 8314230 GVRFWOZWUKXQQR-XMMPIXPASA-N 391.511 4.275 0 40 GIAB O=S(=O)(c1ccc2c(c1)N=Cc1c(Cl)cccc1O2)N1CCCCC1 8744865 HCIBGQCNUXTHDX-UHFFFAOYSA-N 376.865 4.371 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc3ccccc3o2)c1 8941676 ZPJVSMURBQHTGZ-KRWDZBQOSA-N 398.484 4.301 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccccc1C(F)(F)F 9037780 ONHOQHXVOCWLKZ-UHFFFAOYSA-N 388.389 4.252 0 40 GIAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2csnn2)cc1F 9250850 GRVBGGOIRMKVCW-UHFFFAOYSA-N 381.388 4.215 0 40 GIAB CCOC(=O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21 12062325 RZURCTMRADPBTP-UHFFFAOYSA-N 390.892 4.424 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 12521654 OHOCERLDTFGBNS-CYBMUJFWSA-N 395.286 4.236 0 40 GIAB COc1cc(CNC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccn1 12557963 LIDZAWWYRAWTOO-UHFFFAOYSA-N 382.847 4.253 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc(Br)c2)N1C[C@H]1CCCO1 12595755 RYYNLSFIGLNLHH-CRAIPNDOSA-N 387.277 4.195 0 40 GIAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)[C@@H]1Cc2ccccc2O1 12647934 MTVLLZPQKPKHBO-SFHVURJKSA-N 376.437 4.176 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)Cc2csc(-c3ccsc3)n2)c1 12748419 YOZDUNCIVUDSGE-LBPRGKRZSA-N 388.514 4.309 0 40 GIAB O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 13346099 UXZMHXAFBFWOFY-NTCAYCPXSA-N 395.436 4.378 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1 13989011 NQGUQFOZLFTCHX-LBPRGKRZSA-N 381.213 4.006 0 40 GIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(F)ccc1F 14158848 DCKVJDDKIJBESY-UHFFFAOYSA-N 385.439 4.232 0 40 GIAB O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)NCc1ccco1 16850137 QVABXHZMGOQRON-UHFFFAOYSA-N 397.378 4.237 0 40 GIAB COc1ccc(C2(CN3CCC(NC(=O)[C@H]4C[C@H]4C)CC3)CCCCC2)cc1 19495850 WMHWRTFCOBDXBB-GCJKJVERSA-N 384.564 4.134 0 40 GIAB C[C@@H]1Cc2cc(CCC(=O)NCCc3nc(-c4ccccc4)cs3)ccc2O1 19498135 NBNOPDDSWAAMOK-MRXNPFEDSA-N 392.524 4.425 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)[C@@H](C)O4)cs2)c1 19796670 BKTVWBVFUIYOMG-CYBMUJFWSA-N 393.468 4.115 0 40 GIAB Cc1ccc(CN(C[C@@H]2CCCO2)C(=O)C2=C(c3ccccc3)SCCO2)o1 20730938 HSICBRBWKCHCJI-SFHVURJKSA-N 399.512 4.228 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCC1CCN(Cc2cccs2)CC1 23016868 ULKLPTGJNDMCPA-UHFFFAOYSA-N 378.925 4.052 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(F)c(F)cc1Cl 24394669 UUJBWUOPOOYMFB-UHFFFAOYSA-N 375.806 4.135 0 40 GIAB CC(C)c1nc2cc(NC(=O)c3ccccc3S(=O)(=O)C(C)C)ccc2o1 25302386 WBKUVVKFRZLJHV-UHFFFAOYSA-N 386.473 4.386 0 40 GIAB COc1ccc(C(=O)CSc2nc(NC3CC3)c3ccccc3n2)c(OC)c1 32624073 DXLDDPPZKPFQCG-UHFFFAOYSA-N 395.484 4.196 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(OC(C)C)c(OC)c1 32719702 JCECNKSAZUHGMR-UHFFFAOYSA-N 375.440 4.292 0 40 GIAB C[C@H](OCCCNC(=O)Cc1ccc(Br)cc1)c1ccccc1 32907560 HOGQAXPHKCEYNX-HNNXBMFYSA-N 376.294 4.276 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccccn2)[C@H]2CCSC2)cc1 32935875 VKFBKAILTQXPNW-SFHVURJKSA-N 390.574 4.076 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N(C)C1CCCCC1 36796648 KRDZVPBVMKUCIY-INIZCTEOSA-N 398.576 4.476 0 40 GIAB CCOc1ccc(-c2csc(-c3nnn(-c4ccc(F)cc4)c3N)n2)cc1 38486787 XBSOIFVOPIXSGE-UHFFFAOYSA-N 381.436 4.178 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)NC1CCN(C(=O)c2ccco2)CC1 40095853 FAEPIEMVIKNVER-UHFFFAOYSA-N 382.247 4.013 0 40 GIAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1 40157322 HXWOWHGKXQAEMU-PMACEKPBSA-N 398.572 4.433 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccc(CN4CCCCC4)cc3)oc12 44874624 PVXKBWKNVPFSTP-UHFFFAOYSA-N 378.472 4.357 0 40 GIAB Cc1cc2cc(NC(=O)CSc3nncn3-c3ccc(C)c(C)c3)ccc2[nH]1 48263116 XCJSJUJVRIUVDS-UHFFFAOYSA-N 391.500 4.405 0 40 GIAB Cc1ccnc(Nc2nc(CC(=O)Nc3nc4c(s3)CCCC4)cs2)c1 49029624 AOBRGNVKIGVAAC-UHFFFAOYSA-N 385.518 4.107 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OCC 58183468 ZPGFHIGYFYLWQV-CVEARBPZSA-N 386.492 4.098 0 40 GIAB O=C1NCc2ccc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)cc21 58747380 LCUBKSYMNWLOAT-UHFFFAOYSA-N 391.041 4.191 0 40 GIAB O=C(Nc1ccc(-c2noc(O)n2)cc1)c1ccc(SC(F)(F)F)cc1 60347167 JVCCZHXPLUIJBI-UHFFFAOYSA-N 381.335 4.306 0 40 GIAB COc1ccc(-c2cc(NC(=O)COCC3CC3)ccc2OC(F)F)cc1 60613690 SQKNQYZYLSWTSA-UHFFFAOYSA-N 377.387 4.329 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@H](C)c3nc(C(C)(C)C)no3)cs2)cc1 72303561 OMGNGYXLROYRRC-CYBMUJFWSA-N 384.505 4.219 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@H]2CCCCN2C(=O)c2ccc(F)cc2)n1 72376806 WQXKMLWWRXBFQP-LJQANCHMSA-N 376.435 4.232 0 40 GIAB C[C@@H](NC(=O)[C@H]1CSCN1C(=O)c1ccccc1)c1cccc2ccccc12 84656357 HIJYWKBHRHTSBX-IIBYNOLFSA-N 390.508 4.232 0 40 GIAB CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc(-c2ccccc2Cl)o1 84721968 LYRSXUZKHSLYJM-WFASDCNBSA-N 392.908 4.030 0 40 GIAB C[C@@H](OC(=O)[C@H](c1ccccc1F)N1CCOCC1)c1cnc2ccccc2c1 95468945 BOODONZNEBRUFR-ZHRRBRCNSA-N 394.446 4.052 0 40 GIAB COc1ccc(-c2cncc(C(=O)N(C)[C@H](C)Cc3ccc(O)cc3)c2)cc1 95972222 TZVRXJBNGKZJSY-MRXNPFEDSA-N 376.456 4.166 0 40 GIAB CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)cc1 113561220 PPFDPLFZDWAXJN-LJQANCHMSA-N 384.501 4.262 0 40 GIAB COC(=O)[C@@H](C)c1ccc2cc(OC(=O)COCc3ccccc3)ccc2c1 117564221 ISEKWRXIPUMULW-INIZCTEOSA-N 378.424 4.239 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1 217523700 AMIKALMFJUIBHL-OAHLLOKOSA-N 394.537 4.154 0 40 GIAB CCc1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220352145 PRRLTYGRUJCSQZ-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 222734456 UALYJOGEFUIYGP-KGLIPLIRSA-N 375.852 4.064 0 40 GIAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225474723 BWOIQFGMBVUSFQ-IBGZPJMESA-N 398.572 4.170 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2ccnc(-c3ccco3)c2)c1 225655364 XPVRVAXDTXMTTM-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2ccc(OC)c(Cl)c2)c1 225766815 GILCTUSTAOKYNS-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CC(C)n1nccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257211245 BYBYCTVWUZHCAS-LJQANCHMSA-N 378.476 4.410 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3scnc3C)C2)o1 257323471 WKHRGBLMMGMPCD-MRXNPFEDSA-N 397.500 4.059 0 40 GIAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC(C)(C)C 408560798 PFNHITWLDMKXKK-UHFFFAOYSA-N 382.533 4.049 0 40 GIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)c1 408624825 CGKSRDPYVINXDD-UHFFFAOYSA-N 394.443 4.450 0 40 GIAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccccc1 408698459 PRPZHWRPIWBTJE-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@H]1CC[C@@H]1c1ccc(F)cc1 529307731 RHYHLENUJYVGKT-MSOLQXFVSA-N 398.869 4.117 0 40 GIAB O=C(O)[C@@H](c1cccnc1)N1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1 566361346 IKLLULXURBESBB-WMLDXEAASA-N 381.259 4.058 0 40 GIAB O=C(c1ccsc1)N1CCC2(CC1)C[C@H](C(=O)N1CCCC1)c1ccccc12 585105640 OLFXJDUVFMZGGY-IBGZPJMESA-N 394.540 4.032 0 40 GIAB CC(C)c1nc2ccccc2n1C1CN(C(=O)c2nc3ccccc3s2)C1 1889000628 FWVDXEDMJBTTHI-UHFFFAOYSA-N 376.485 4.467 0 40 GIAB COc1ccccc1N[C@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl 824905 QBSQTYZGAAVCMU-CYBMUJFWSA-N 379.696 4.295 0 40 GIAB O=C(OCc1nc(-c2ccccc2)oc1COC(=O)c1ccco1)c1ccco1 868464 OFGIAMSGQHGDRZ-UHFFFAOYSA-N 393.351 4.242 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)o1 905510 BSRFDNQAFTYQKB-UHFFFAOYSA-N 382.489 4.051 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(=O)OCCN(CC)CC)cc1)c1ccccc1 2069675 PLEZFTVKBZIPBO-OAQYLSRUSA-N 382.504 4.318 0 40 GIAB Cc1ccc2c(CSc3nnc(-c4ccccc4C)n3C)cc(=O)oc2c1 2645381 OHMMEOKFUNFXMR-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCC(CC)NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 3394550 BVVIQZLRNKPVDU-UHFFFAOYSA-N 379.909 4.433 0 40 GIAB O=C(CSc1ccc2ccccc2c1)OCC(=O)c1ccc2c(c1)OCCO2 3433730 IYKYLVILYXSYBN-UHFFFAOYSA-N 394.448 4.129 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1C(=O)c1ccccc1 3504473 SCAXEXJQOBHUGZ-UHFFFAOYSA-N 388.419 4.486 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)C[C@H](C)CC2 4177460 FDPIULXADQSVHV-GFCCVEGCSA-N 394.496 4.386 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccoc1C 4860601 PISRMSVYDKGNCO-UHFFFAOYSA-N 398.488 4.190 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)C1 5175995 CEMCQMGCFGWODY-RYUDHWBXSA-N 397.566 4.399 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1cccnc1 5516502 SVZOSHLYFPVVAZ-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB COCCn1c(SCc2cccc3ccccc23)nc2ccccc2c1=O 6035145 KVQKAFFLDUNXJS-UHFFFAOYSA-N 376.481 4.488 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1 6063924 XDNUJLAGCWEUNQ-UHFFFAOYSA-N 392.293 4.147 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1 6610078 NHSFYCDOXJPBKU-UHFFFAOYSA-N 376.817 4.231 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccccc2OCC)c2ccccc2c1=O 6840011 YXQKGNDSWBCBAN-UHFFFAOYSA-N 379.460 4.238 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc2c1OCCO2 7363904 POPAZWZNWTWBNI-JOCHJYFZSA-N 388.423 4.238 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3cc(S(C)(=O)=O)ccc3C)cc2)cs1 7438162 PHVRWGAJZZJZGQ-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB COCCNc1oc2c(c1-c1cc(OC)ccc1OC)c(=O)oc1ccccc12 7636152 ISEKAPCCZNJSDR-UHFFFAOYSA-N 395.411 4.282 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)c3cc(C)n(C)c3C)s2)c1 7990472 UOEADYFJILDHFO-UHFFFAOYSA-N 388.518 4.221 0 40 GIAB O=c1c(Cl)c(NCc2ccccc2CN2CCCC2)cnn1-c1ccccc1 8395419 FJENGXBTUANFGI-UHFFFAOYSA-N 394.906 4.094 0 40 GIAB CCc1cc2c(CSc3nnc(-c4ccco4)n3CC)cc(=O)oc2cc1O 8620480 VFWOFKNYNCJRMA-UHFFFAOYSA-N 397.456 4.225 0 40 GIAB CCc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccccc1 8705925 DTUOOPXGTARMIM-UHFFFAOYSA-N 387.483 4.230 0 40 GIAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12)c1csnn1 9250852 RTSLIUPYFWXVRA-UHFFFAOYSA-N 398.831 4.442 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cn3ccccc3n1)CC2 9337939 INKMASMUKXARRK-VWLOTQADSA-N 399.494 4.499 0 40 GIAB Cc1n[nH]c(C)c1CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9460094 YPLVLTXGMBTERW-UHFFFAOYSA-N 376.485 4.408 0 40 GIAB COc1ccccc1Nc1nc(N)nc(CSCc2cccc(Cl)c2)n1 9596403 AMPJKUZEHAEQPW-UHFFFAOYSA-N 387.896 4.293 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)Nc1ccccc1F 10157613 IMCOQKZTCYVMOM-UHFFFAOYSA-N 377.379 4.370 0 40 GIAB O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(-n2cnc3ccccc32)cc1 10819402 XXEDGBKFYZMMDT-UHFFFAOYSA-N 393.450 4.141 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1N1CCCC1 11324385 UUPANWLMJSYERD-CQSZACIVSA-N 381.501 4.280 0 40 GIAB CCOC(=O)Cn1c(SCCOc2ccc(C)cc2C)nc2ccccc21 11667463 YEKCIXQJBYOJBX-UHFFFAOYSA-N 384.501 4.387 0 40 GIAB C[C@@H](NC(=O)[C@@H](c1ccccc1)C1CCCC1)c1nc(-c2cccnc2)n[nH]1 12114770 PYRZRIURCQKAIK-BEFAXECRSA-N 375.476 4.018 0 40 GIAB CCOc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)O[C@H](C)C2 12757078 BZWAHIYPEUMMCD-CHWSQXEVSA-N 375.852 4.468 0 40 GIAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(Cc2coc(-c3ccccc3)n2)C1=O 12914901 GINCCPUYFAIHQO-HSZRJFAPSA-N 389.455 4.335 0 40 GIAB O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cc(F)ccc1Br 12972698 JKNLDHTVXIGWNH-UHFFFAOYSA-N 377.213 4.189 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)ccc1Cl 12988402 ZEPLCOLXTYLMJH-UHFFFAOYSA-N 393.270 4.446 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)cc1 13551228 VEHRTWCKUOCSOF-MKKLKVPQSA-N 386.492 4.081 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714262 YLFUTOHUXJWBMU-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1 13944501 ILPQBLZRAVZDTJ-OAHLLOKOSA-N 386.521 4.050 0 40 GIAB CSc1nnc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)s1 14249639 KEWCTWWLIRTSPF-ZDUSSCGKSA-N 393.603 4.222 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2cc(Br)cc(C)c2OC)c1 14291396 YUAXFLOQGRFBQE-UHFFFAOYSA-N 392.249 4.195 0 40 GIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2Cl)o1 14371860 COPCCCXHXLNIQM-UHFFFAOYSA-N 399.859 4.170 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(NCCc2cccs2)s1 14703584 JWRIEZJACSUXOJ-ZDUSSCGKSA-N 396.607 4.137 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c(F)c1 16110881 VLQIBPWPEXOFTQ-RUDMXATFSA-N 386.854 4.044 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@@H]1CCCCN1C(=O)Cc1cccc(F)c1 19239585 JHMFWPWDPXBUAW-FQEVSTJZSA-N 378.451 4.216 0 40 GIAB CCC(CC)C(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(N)=O)C1 19500137 BEXQFVVWJTWTKB-HSZRJFAPSA-N 398.572 4.488 0 40 GIAB O=C1Nc2cccc(Cl)c2[C@@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20744685 GBWFMOXBTNLLOR-IBGZPJMESA-N 399.237 4.409 0 40 GIAB CCOC(=O)c1cnc(SCc2nc3ccccc3c(C)c2Cl)nc1N 21402808 MIKCECASQBAXJR-UHFFFAOYSA-N 388.880 4.038 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1c(Cl)ccc2nsnc12 21595343 HDILYPRMJNBSBE-UHFFFAOYSA-N 398.669 4.368 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2ccccc2OC)c(=O)c2cc(Cl)ccc21 22235028 IFUVFDSUOHGXAD-ZDUSSCGKSA-N 384.863 4.174 0 40 GIAB Clc1cccc(CSc2nc(CN3CCOCC3)nc3ccccc23)c1 22358754 UMKXULYGFJWGJN-UHFFFAOYSA-N 385.920 4.408 0 40 GIAB COc1ccccc1NC(=O)c1cccc(OCc2cn3cc(C)ccc3n2)c1 22374498 AHHSPNIXOLVURJ-UHFFFAOYSA-N 387.439 4.483 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc2nc(C)n(-c3ccccc3)c(=O)c2c1 23143756 HNHRIWVZLNCBDN-UHFFFAOYSA-N 399.450 4.345 0 40 GIAB O=C(Nc1ccc(C(=O)NCc2ccc(OC(F)F)cc2)s1)c1ccco1 23693344 AWCUBXVSBYFTCY-UHFFFAOYSA-N 392.383 4.125 0 40 GIAB Cc1cc(OCC(=O)N2CCC(CCN3CCCCC3)CC2)ccc1Cl 27994787 MBPNNEHFQNCGBT-UHFFFAOYSA-N 378.944 4.142 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc2ccccc2n1 30681490 PVAPEOJNBMVNGX-UHFFFAOYSA-N 394.784 4.377 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)s1)c1cc2cccc(Br)c2o1 32638614 PQLGYGWLBIVSOQ-UHFFFAOYSA-N 392.156 4.318 0 40 GIAB CC[C@H](C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32816784 QNMTZEPDFYDNOW-GHTZIAJQSA-N 386.923 4.023 0 40 GIAB COc1ccc2nc(NC(=O)c3c(C)nn(CC(C)C)c3Cl)sc2c1 32973900 LWUXAYWFOFRYDZ-UHFFFAOYSA-N 378.885 4.372 0 40 GIAB Cc1ccccc1C(=O)NCC(=O)NCCC(c1ccccc1)c1ccccc1 33028554 CNJPTZGAUSDPMT-UHFFFAOYSA-N 386.495 4.063 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cnn(Cc4ccccc4)c3)c12 36617370 REQHRKQIETYDIH-UHFFFAOYSA-N 399.410 4.288 0 40 GIAB COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)c2ccccc2)cc1 36621776 RGFDYLMGMWROPH-UHFFFAOYSA-N 376.481 4.417 0 40 GIAB Cc1cccc(N2CCN(CCCCNC(=O)Nc3ccc(C)cc3C)CC2)c1 40095368 QEKZKVWTODUJRR-UHFFFAOYSA-N 394.563 4.336 0 40 GIAB CCc1ccc2nc(NC(=O)c3ccc(OCc4nccn4C)cc3)sc2c1 40119397 ZMZWPQXVOJMUQN-UHFFFAOYSA-N 392.484 4.424 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1ccc(N2CCCCCC2)nc1 40122092 OCSBEOUFUOCGGA-UHFFFAOYSA-N 376.504 4.192 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1cccc2ccccc12 43544855 AXBUQSLJICURLA-BEFAXECRSA-N 378.497 4.383 0 40 GIAB COCCOc1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2F)cc1OC 48361730 WIATYCLWJHJBRO-LBPRGKRZSA-N 381.831 4.004 0 40 GIAB O=c1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1Cc1ccccc1 57761789 FHLZAHLLUDUIBD-UHFFFAOYSA-N 375.378 4.299 0 40 GIAB Cc1[nH]c2ccccc2c1CCNC(=O)Cc1ccc(F)c(Br)c1 58379610 XFGQSAZHEKKOJJ-UHFFFAOYSA-N 389.268 4.279 0 40 GIAB O=C(NO[C@H]1CCCCO1)c1ccccc1Oc1cccc(Br)c1 58420091 JHMUOBMFCWRCSI-KRWDZBQOSA-N 392.249 4.429 0 40 GIAB COc1ccc(C2(C(=O)Nc3nc4c(s3)[C@H]3CC[C@@H](C4)N3C)CCCC2)cc1 72325648 OJXXLUPSDZQGAT-MAUKXSAKSA-N 397.544 4.294 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)s1 72362520 NPECMZAXSBWWHC-INIZCTEOSA-N 394.500 4.362 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)[C@@H]4CC45CCC5)CC3)nc2)n1 72374316 DGXRACJCJIVGKN-IBGZPJMESA-N 391.519 4.128 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 77197893 HTMXVLUKIJVTBF-ATWMFIQVSA-N 383.448 4.357 0 40 GIAB O=C(NCC1CCN(Cc2ccsc2)CC1)c1ccc(OC(F)(F)F)cc1 77200878 IDZVVPHPYVKMCG-UHFFFAOYSA-N 398.450 4.289 0 40 GIAB COc1cccc(N2CC[C@@H](CNCc3ccc4cc(OC)ccc4c3)C2)c1 89470176 LJKMWWHHLAPFRT-IBGZPJMESA-N 376.500 4.473 0 40 GIAB Cc1noc(C)c1CN1CCC2(CC1)C[C@H](CC(=O)NC(C)C)c1ccccc12 96052621 MFDFVUOBQWDCRF-IBGZPJMESA-N 395.547 4.227 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc4[nH]ccc34)c(=O)oc2c1C 96116183 UVUVWQIUVTVGEO-UHFFFAOYSA-N 390.439 4.471 0 40 GIAB biogenic O=C(c1cc(-c2csc(-c3ccccc3)n2)n2ccccc12)N1CCOCC1 96154879 GYAITXONWMNSMD-UHFFFAOYSA-N 389.480 4.202 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)CC3CC3)CC2)c2ccccc21 96242355 NJOQNSSGDLNJNN-LJQANCHMSA-N 382.548 4.093 0 40 GIAB Clc1ccc(CN2CC[C@]3(COCc4cnc(-c5ccccc5)nc43)C2)cc1 96244346 UJXWYXKGWQMVRU-HSZRJFAPSA-N 391.902 4.471 0 40 GIAB CCOc1ccccc1-c1csc(NC(=O)c2cccnc2N2CCCC2)n1 97159120 LSMPPJIBWMAQHD-UHFFFAOYSA-N 394.500 4.456 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4ccc(O)cc4)C3=C(O)C2)cc1 102576690 RSZXGLLQDYETQM-YCRPNKLZSA-N 388.427 4.058 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223048107 CXGZMPSSUXHOGP-HXUWFJFHSA-N 380.532 4.261 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224053625 DWFLUVWNDDVJOD-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB COc1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)c(OC)cc1Cl 224058769 ACXGNMXMCMJGNL-UHFFFAOYSA-N 392.242 4.449 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1 224677072 QYTGIWJPDOMFBL-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224681876 GBZANKJXHAYQCL-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225157518 BDYAJOCLASSUQA-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB O=C(NC[C@@](O)(c1ccco1)c1cccs1)c1csc(-c2ccccc2)n1 225587071 OKLSCOPLVATDIY-HXUWFJFHSA-N 396.493 4.131 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCC[C@H](C)C1 225714624 YWINJQFPQLDMKL-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1ccc2c(c1)OCO2 225828925 ITGSLEIIHMRSBH-UHFFFAOYSA-N 387.395 4.190 0 40 GIAB COc1cc(Oc2ccccc2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 225957403 VGADXPYTIGDXPX-CQSZACIVSA-N 380.473 4.325 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1ccco1)c1csc(-c2ccccc2)n1 244955865 GCRUBUHLNUJHTC-HXUWFJFHSA-N 396.493 4.131 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccccc1)CCO2 257209372 BQDDLLUSHMXXPW-FIXSFTCYSA-N 397.490 4.471 0 40 GIAB COc1ncccc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257233353 GOXNBYCZSKKVSZ-SFHVURJKSA-N 397.862 4.300 0 40 GIAB Cc1cc2c(cc1/C=C1\S[C](Nc3ccc(Cl)cc3C)NC1=O)OCO2 408800268 LHSGYZXYYMBVPD-UHFFFAOYSA-N 387.868 4.449 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c1 409153993 JIAKEJBWSLPVFD-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCCn2c(cc3ccccc32)C1 554304957 AEKQDUBJQNQXRT-JOCHJYFZSA-N 377.463 4.006 0 40 GIAB CCc1ccc2occ(C(=O)N(C)C3CCN(c4cc(C)nc(C)n4)CC3)c2c1 585081764 YAXGENUJXPOGRE-UHFFFAOYSA-N 392.503 4.143 0 40 GIAB Fc1ccc(CN(Cc2nc(-c3ccccc3F)no2)C2CCOCC2)cc1 585082876 DYMSOBDRXHCVQG-UHFFFAOYSA-N 385.414 4.196 0 40 GIAB C[C@@H]1CCCc2ncc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5[nH]4)C3)n21 650123618 PWMZNTOZZTYVHJ-OWCLPIDISA-N 377.492 4.113 0 40 GIAB Cc1ncsc1-c1ccc(CNc2ccc(N3CCC(CO)CC3)cn2)cc1 656769286 DGXLLHSIBCFQEO-UHFFFAOYSA-N 394.544 4.334 0 40 GIAB CCOc1ccccc1NC(=O)C(=O)NCc1cc(-c2ccsc2)cs1 1775969998 WQORFOMHECARDG-UHFFFAOYSA-N 386.498 4.130 0 40 GIAB COc1ccc(Cc2cnc(NC(=O)COc3ccccc3Cl)s2)cc1 848360 MJNHGYRDRXNEQW-UHFFFAOYSA-N 388.876 4.413 0 40 GIAB CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2278300 STVSNXNIHDBXFW-UHFFFAOYSA-N 396.541 4.394 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(C)cc1Br 2309223 RDUOCCMRKGUUQA-MRXNPFEDSA-N 378.222 4.056 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(OC)cc3)ccc12 2376974 LKKHKZZXDHBNAL-AWEZNQCLSA-N 381.428 4.160 0 40 GIAB CCS(=O)(=O)c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 2554049 VSQYHJREUGMOFI-UHFFFAOYSA-N 385.194 4.263 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c1 2723108 YNUQPZSHQVFTAS-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccccc1 3246934 RQTOJXNNFRBZMP-AORWBKJGSA-N 378.255 4.427 0 40 GIAB CC(=O)NCCC(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 3345967 ZTFQZLHIRVROMX-UHFFFAOYSA-N 377.516 4.065 0 40 GIAB aggregator O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NCc1ccccc1 3366218 ZJAPDPBPTIILDK-UHFFFAOYSA-N 393.443 4.193 0 40 GIAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1C1CC1 3383021 CVBVLDYZNZZKHR-VWLOTQADSA-N 395.462 4.117 0 40 GIAB Cc1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)n2C)c1 3406132 VBYCFUFCLUHULI-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB Cc1c(C(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1C 4062626 BKBBKZVQFWVPNG-UHFFFAOYSA-N 376.334 4.207 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1 4079292 CKLOKOGDUUSWNK-UHFFFAOYSA-N 386.407 4.385 0 40 GIAB O=C(COc1ccccc1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 4120474 LYKGRLRFPVFJGQ-UHFFFAOYSA-N 394.418 4.216 0 40 GIAB Clc1ccc(-c2nnc(CSc3nnc4[nH]c5ccccc5n34)o2)cc1 4266304 FTGISYIPABPDCK-UHFFFAOYSA-N 382.836 4.206 0 40 GIAB CCCCC[C@]1(C(=O)OCC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O 4312233 KQAODIXDPVCETE-JLTOFOAXSA-N 390.505 4.100 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)ccc1C 4809215 UBRCUWCTWKSDST-QKLQHJQFSA-N 398.528 4.023 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2CC)cc1 5477806 ZNTMJJCYLALOEG-UHFFFAOYSA-N 396.516 4.267 0 40 GIAB Cc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 5489912 FHTKUBZKAMKGAN-PKTZIBPZSA-N 393.450 4.194 0 40 GIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2c(C)cccc2C)cc1 5554206 YFFYNSDVEAYLOM-UHFFFAOYSA-N 388.533 4.089 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCC(C(C)(C)C)CC2)cc1 5778804 ULDAVURYXUTUMD-ODIFPOPNSA-N 388.508 4.368 0 40 GIAB COC(=O)[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCCC3)c1ccccc1 6183988 PBXVTFXUHQNMHA-OAQYLSRUSA-N 378.424 4.273 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1 6569864 MHVBZXMFRFQFNH-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB O=C(CSc1nc2ccccc2[nH]1)N1CCC(c2nc3ccccc3o2)CC1 6657717 SDSWQAPLLNTPNP-UHFFFAOYSA-N 392.484 4.202 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)CC1 6789918 FVJFIXQZYPLEIF-UHFFFAOYSA-N 377.525 4.366 0 40 GIAB COc1ccc(C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6790577 RKMPPKSFXXFERB-UHFFFAOYSA-N 399.450 4.014 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 6858619 CJFKPMUZESEEGL-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1cccc(OCC(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1 6860451 RMSFPZJJAQEQDB-UHFFFAOYSA-N 391.905 4.150 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)o1 7086694 KUZPHHZQCUIZGN-QGZVFWFLSA-N 383.473 4.484 0 40 GIAB CC[C@H](CNC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1 7131441 XJJBUFGAGSFLKY-IAGOWNOFSA-N 379.456 4.179 0 40 GIAB COc1ccc(-c2cc(NS(=O)(=O)c3cccs3)ccc2OC)cc1 7423317 MVVLGMOUVUSKEV-UHFFFAOYSA-N 375.471 4.233 0 40 GIAB CC(C)c1ccc(-c2nnn(Cc3nnc(-c4ccc(Cl)cc4)o3)n2)cc1 7544400 LSFNGGLVTGSDTC-UHFFFAOYSA-N 380.839 4.215 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cncn1-c1ccc(F)cc1 7738286 VUBVFKAPRODCSH-UHFFFAOYSA-N 379.391 4.305 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1 7759297 GIVVBLUNTAPLDR-UHFFFAOYSA-N 399.878 4.353 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 8189916 JZEHXKLODBJBOS-UHFFFAOYSA-N 390.826 4.389 0 40 GIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8314310 LOQWHBKEYGINBE-QFIPXVFZSA-N 387.464 4.417 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H]2CCOc3ccccc32)cc1 8343949 DILRHEVEDRQGAG-OAQYLSRUSA-N 392.455 4.053 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSCc2ccccc2Cl)c1 8355931 VREJCAMNJWUHCR-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1cccc(NC(=O)c2cccs2)c1 8470176 BZIGXEMXDOTOBK-UHFFFAOYSA-N 380.425 4.259 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(OC)cc3)ccc21 8958829 DPUJIWOGQJAOPR-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(c2ccccc2)C1)NC(c1ccccc1)c1ccccc1 9039054 CAZQDIHDYBMDSB-IBGZPJMESA-N 399.494 4.128 0 40 GIAB O=C(COC(=O)c1cccnc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 10000315 LODCOZHENYPRHC-UHFFFAOYSA-N 390.483 4.345 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)c1ccc(NC(=O)c2ccco2)cc1 10880012 YRFIWVORJHWQRO-UHFFFAOYSA-N 393.424 4.178 0 40 GIAB C[C@H](Sc1nnnn1C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12525183 SJOMQCUVFIQDKF-LBPRGKRZSA-N 384.896 4.115 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12544837 WGWSXJXDEVNYRU-KRWDZBQOSA-N 394.496 4.321 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)C[C@@H](C)O1 12783924 ACLMNKVQTOTCDZ-GASCZTMLSA-N 387.549 4.302 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccsc1 12786111 SEDUHTZJLPSFQL-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N(C)c3ccccc3)o2)cc1 12803027 LVCROLRFDSHISM-CQSZACIVSA-N 383.473 4.279 0 40 GIAB C[C@@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)NCc1ccc(Cl)cc1 12846889 IKTNINPNOMGVAN-CQSZACIVSA-N 398.846 4.269 0 40 GIAB CCCc1noc([C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C)n1 12978065 DUNJVBBQAOYOBB-LLVKDONJSA-N 393.900 4.236 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)Nc4ccccc4C)c3)cn2n1 13711205 UCRBHCJBYSPTLG-UHFFFAOYSA-N 391.406 4.496 0 40 GIAB COc1ccc(OCCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 14401000 RCVCMFSZEQJUQP-UHFFFAOYSA-N 384.476 4.021 0 40 GIAB COc1ccc(OCCN(C)CC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 16046976 SHUOSFORKLXSDK-SFHVURJKSA-N 392.499 4.036 0 40 GIAB COc1cc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc(OC)c1OC 16643223 VTCXXOKEQZCVAU-UHFFFAOYSA-N 393.443 4.028 0 40 GIAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2Cl)OCO4)N3)C1 17086054 KNODGZDUZBWMBR-VPTHRUTESA-N 376.865 4.109 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3CC[C@H](C)C[C@@H]3C2=O)cc1 17986670 BIVKITRJRSZAIZ-SZMVWBNQSA-N 377.440 4.140 0 40 GIAB FC(F)(F)c1ccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCNC3)n2)cc1 19332594 NYBRMNAMFNUUPF-CQSZACIVSA-N 385.393 4.378 0 40 GIAB CC(C)c1cc(C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CCN3C)on1 19452932 PJMUIHXAVIWOPK-SYYKKAFVSA-N 381.520 4.281 0 40 GIAB O=C(C1CCCC1)N1CCC([C@@H]2CCCCN(CCc3ccccc3)C2=O)CC1 19744888 DJUDCSMSDDWMSI-QHCPKHFHSA-N 396.575 4.287 0 40 GIAB CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 21186952 WEMPIWNTMNDDHO-UHFFFAOYSA-N 388.272 4.336 0 40 GIAB CCCn1c(NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)nc2ccccc21 21597514 WDIOUZBNQMZRBP-FQEVSTJZSA-N 392.503 4.148 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1 21822203 PPFKQUGSHKKUCF-OAHLLOKOSA-N 392.330 4.138 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)C1(S(=O)(=O)c2ccccc2)CCCC1 22240188 ZHKJTDXGSPJJPX-UHFFFAOYSA-N 381.856 4.204 0 40 GIAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NC(C)(C)C)cc21 22510155 UXTFERGIZNWTAQ-UHFFFAOYSA-N 375.513 4.404 0 40 GIAB O=C(OCc1nc2ccccc2s1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 23054902 YDGBCKSCQKUTGB-LBPRGKRZSA-N 386.860 4.046 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1Cl 23198185 XOWZDXKPMWJBFA-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB CC(C)CNc1nnc(SCC(=O)N(C)Cc2ccc(Cl)s2)s1 23227091 IIICOXGCAFPZSR-UHFFFAOYSA-N 390.987 4.072 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCO[C@@H](c4ccccc4)C3)s2)cc1 23897479 ZZXUSDUBEMSTFD-LJQANCHMSA-N 394.496 4.341 0 40 GIAB COc1ccc2c(ccn2CC(=O)N[C@@H](C)CCc2c[nH]c3ccccc23)c1 30819534 HOQJRIVFXWXKDW-INIZCTEOSA-N 375.472 4.269 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(N[C@H](C)c4ccc5[nH]c(=O)[nH]c5c4)c23)C1 32936813 HVQAMEOBABZXNC-GHMZBOCLSA-N 379.489 4.159 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)[C@H](CC(C)C)NC(N)=O)cc2)c1 32997813 JDVGRAWEVKUXJC-SFHVURJKSA-N 385.533 4.476 0 40 GIAB CC(C)(C)OC(=O)N[C@@H]1CCN([C@@H](CN)c2cccc(Oc3ccccc3)c2)C1 35622945 NSQRQRJDMLTDCH-NQIIRXRSSA-N 397.519 4.078 0 40 GIAB Cn1cc(-c2nc(-c3ccccc3Br)no2)c(=O)c2ccccc21 38487450 OWOVOCPZIQYURG-UHFFFAOYSA-N 382.217 4.018 0 40 GIAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1ccc(SC(F)(F)F)cc1 40069809 VNLRHYWTTGBDCZ-IAQYHMDHSA-N 394.418 4.306 0 40 GIAB CC[C@@H](CNC(=O)Cc1csc(NC(=O)c2ccoc2C)n1)c1ccccc1 40131132 IAHQVOVLHRJYNG-HNNXBMFYSA-N 397.500 4.149 0 40 GIAB CN1C(=O)c2ccc(C(=O)N[C@@H](CCc3ccccc3)c3ccccc3)cc2C1=O 40145896 QHMAYUVKKOOEFG-QFIPXVFZSA-N 398.462 4.016 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1 44928615 GNXJLTSYYOFEDP-IBGZPJMESA-N 397.475 4.334 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2C)C1 45887254 XPIAMCAKPFUBEF-CYBMUJFWSA-N 398.846 4.373 0 40 GIAB O=C1c2ccccc2C(=O)N1CCN1CCCC[C@H]1c1nc2ccccc2s1 48333089 BGXYWDOMMYIUFK-SFHVURJKSA-N 391.496 4.120 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)[C@H](C)Sc2nncs2)cc1 55068812 VLWMBPAANVAVAG-XJKSGUPXSA-N 377.535 4.171 0 40 GIAB CCCCOc1ccc2cc(C(=O)N(C)Cc3cc(C(=O)OC)c(C)o3)[nH]c2c1 58010350 CJBJXMAGIKBUQV-UHFFFAOYSA-N 398.459 4.307 0 40 GIAB COc1ccccc1[C@@H](C)NCC(=O)Nc1ccc(C)cc1Br 58163330 DWXQRLADYHGOJL-CYBMUJFWSA-N 377.282 4.055 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c1C 59176153 WAOXRHLWYPVPRF-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCCOc2ccccc2-c2ccccc2)c(C)c1 59417416 BEEKMVVSUIVKDP-UHFFFAOYSA-N 388.467 4.104 0 40 GIAB O=C(c1ccc(N2CCCCCC2)nc1)N1CCC(Nc2ccc(F)cc2)CC1 63584159 MZFNZEDCHCXQEE-UHFFFAOYSA-N 396.510 4.318 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)cc2F)n1C[C@H]1CCCO1 67259336 RZOJNGPSCNIYJZ-OAHLLOKOSA-N 388.439 4.146 0 40 GIAB Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2cnn(C3CCCC3)c2n1 71285455 JUXVRWFHHFWUQZ-UHFFFAOYSA-N 387.487 4.309 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)c[nH]c12)NCc1ccc(F)cc1 71328125 AXFVGHDLXKJTFR-UHFFFAOYSA-N 392.459 4.173 0 40 GIAB Cc1ccccc1-n1c(SCc2cncn2C)nc2cc(Cl)ccc2c1=O 72312942 GXYCUYZXQPYMMD-UHFFFAOYSA-N 396.903 4.373 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2CCc2ccc(F)cc2)n1 72354832 JCFJFWOAQBQJGC-FQEVSTJZSA-N 380.442 4.384 0 40 GIAB Cc1cc(C)nc(Nc2cncc([C@@H]3CCCN3Cc3ccc(F)cc3)n2)n1 72376213 RGKJLEOFXQDFHG-IBGZPJMESA-N 378.455 4.103 0 40 GIAB COc1ccc(C[C@@](C)(O)CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 77184753 AXWNFIOBHBQVBL-RUZDIDTESA-N 389.495 4.015 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cc(C2CC2)on1 77200746 FJVYSOYEKNRLHU-UHFFFAOYSA-N 379.441 4.069 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)c1cccn1Cc1cccs1 84325689 RNEBKRHEJFIYHT-QGZVFWFLSA-N 382.533 4.357 0 40 GIAB COc1ccc(SCC2CCN(C(=O)COc3ccccc3C)CC2)cc1 90608262 IVMORBBVJHHRSZ-UHFFFAOYSA-N 385.529 4.413 0 40 GIAB O=c1ccc2cc(S(=O)(=O)Nc3csc(-c4ccccc4)c3)ccc2o1 95466053 WJXFYXYSBMXNQO-UHFFFAOYSA-N 383.450 4.322 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccccc3C(C)C)n2)cc1 95482484 LBDSUKFDAALZIA-UHFFFAOYSA-N 379.460 4.206 0 40 GIAB CC(C)N1c2sc(-c3ccsc3)nc2C[C@@H]1C(=O)N(C)Cc1ccccn1 96264476 WCPGGBYTTICXKN-QGZVFWFLSA-N 398.557 4.065 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)c1 102692250 MIIQIGDVJVVLPG-FDFHNCONSA-N 384.435 4.046 0 40 GIAB COc1cccc(-c2nc(COC(=O)C3C[C@H]4CCC[C@H](C3)C4=O)cs2)c1 103137813 DLDONGHYRIYIGR-ZIAGYGMSSA-N 385.485 4.257 0 40 GIAB C[C@@](O)(CNC(=O)CCc1ccccc1F)c1ccc(-c2ccccc2)cc1 206703073 SCJMKOIXSYZGKE-XMMPIXPASA-N 377.459 4.449 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 220738131 UAWUJSXITFCNHQ-GFCCVEGCSA-N 379.382 4.061 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223194181 NHUJHDSLWAFXBO-SFHVURJKSA-N 393.314 4.089 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(Br)cc1)CCCC2 223387289 FBYBAIQIKZSDTL-UHFFFAOYSA-N 396.306 4.137 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225104864 XMIKPDRAMSZFGJ-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108299 PRKHTUUIRJWKNI-SFHVURJKSA-N 384.501 4.496 0 40 GIAB COc1cc(CNC(=O)CCc2c(Cl)cccc2Cl)cc(OC)c1OC 225359539 BLURFIQGHDDCIP-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB Cc1ccc(NC(=S)N[C@@H](C)CCc2ccccc2)cc1N1CCCC1=O 225515983 WYBZPROCKNYZCE-KRWDZBQOSA-N 381.545 4.430 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 225556782 OKQORIYTASJWBG-DENIHFKCSA-N 380.532 4.260 0 40 GIAB FC(F)(F)c1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1 225743227 HXLAPOPLBTVECB-UHFFFAOYSA-N 393.478 4.440 0 40 GIAB CCOC(=O)/C=C/c1cc(Br)c(OCc2cccnc2)c(OC)c1 226337548 XAPCRQZXGWEBOT-VOTSOKGWSA-N 392.249 4.008 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCSCC1)Nc1ccc(C(F)(F)F)cc1 253407424 WJGKXGCOESDMRH-HNNXBMFYSA-N 399.438 4.210 0 40 GIAB C[C@H](OC(=O)c1ccccc1)C(=O)OCCCCCC(=O)OCc1ccccc1 263583710 URTKBPOZBABYNW-SFHVURJKSA-N 398.455 4.079 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408706720 CQGQERKFWNLBRN-NSHDSACASA-N 381.234 4.433 0 40 GIAB CC(C)CCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(C(F)(F)F)C1 409366673 UPEXXRFVNBNZEY-KRWDZBQOSA-N 388.455 4.195 0 40 GIAB Cc1ccccc1-c1cc(NC(=O)[C@@H]2CC[C@H]2c2ccc(F)cc2)n(CCO)n1 528371400 DFWBOLKKDREULV-VQTJNVASSA-N 393.462 4.122 0 40 GIAB O=C(Nc1cccc(OCCF)c1)N1CC[C@@]2(c3ccccc3)[C@@H](C1)C2(F)F 585100457 XCAPVTKYEGSLBS-UYAOXDASSA-N 390.405 4.476 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1 1565542727 LCHGEBSMGWGWNZ-JOCHJYFZSA-N 385.458 4.021 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@@]12CN(Cc1ccc(Cl)cc1)CCO2 2037983649 BGYRNIMODJSQPI-JOCHJYFZSA-N 384.907 4.128 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1ccc(F)cc1)N(c1ccc(Br)cc1)C2=O 626630 PRMBXRVMONEHNG-QGZVFWFLSA-N 386.224 4.370 0 40 GIAB CCc1nc(N2CCN(c3ccccc3)CC2)c2c3c(sc2n1)CCCC3 719326 UXEJBAWQBRRSBT-UHFFFAOYSA-N 378.545 4.459 0 40 GIAB Cc1cccc(C(=O)NC(Nc2ncc(C)s2)(C(F)(F)F)C(F)(F)F)c1 721330 NJEPGMWQDQQPHE-UHFFFAOYSA-N 397.344 4.423 0 40 GIAB Cc1cccc([C@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1 881930 AJDISCJAOFSJGQ-VGOFRKELSA-N 382.529 4.266 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)cc1 929874 YVKZGEDTLIRBGW-UHFFFAOYSA-N 394.452 4.205 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)Nc4cccc(C)c4)C3)n2)cc1 1362846 XOIVCUCAFYLWGZ-KRWDZBQOSA-N 392.459 4.465 0 40 GIAB O=C(NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)Oc1ccccc1 1614352 AIHNXGXBDHIWGM-UHFFFAOYSA-N 378.167 4.029 0 40 GIAB COc1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1962559 LHDXEYPQOIDSTE-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1 2210722 SGSPVGDYGZUQSU-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)Nc1ccccc1 2241364 CZPNIABCHFSISA-UHFFFAOYSA-N 394.438 4.266 0 40 GIAB COc1cc(-c2nc3nc4ccccc4nc3n2CC(C)C)cc(OC)c1OC 2414393 SWQYZDLEGHJDIC-UHFFFAOYSA-N 392.459 4.328 0 40 GIAB CCc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472196 OGHOXMGOEBCLBI-SJORKVTESA-N 398.308 4.332 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CSc2ccc(C(F)(F)F)cn2)n1 2626362 BZYAFAFBMFXENR-UHFFFAOYSA-N 392.410 4.212 0 40 GIAB FC(F)Oc1ccc(Br)cc1/C=C1\CCC=C1N1CCOCC1 3199591 ULNYLZHXULEDAM-ZRDIBKRKSA-N 386.236 4.444 0 40 GIAB Nn1c(SCc2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O 3300377 YPJHAPYHOBDHEX-UHFFFAOYSA-N 383.473 4.270 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)Nc4nc(C)cs4)n3c2c1 4215554 OEFMBMXVURZJMU-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB CNC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCCCC2 4326507 JGXDZTXXYXWITM-UHFFFAOYSA-N 385.514 4.239 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 4494988 RFUVYJONDOYMOR-XJKSGUPXSA-N 385.485 4.159 0 40 GIAB Cn1c(-c2ccc(Br)cc2)cn2cc(-c3ccc4c(c3)OCO4)nc12 4678245 YIMMGYNVFVWSCC-UHFFFAOYSA-N 396.244 4.498 0 40 GIAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2ncnc2N1 4705319 ULJBRIJYLPEWLV-OAQYLSRUSA-N 387.487 4.007 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4732738 FJXBOBRDWBNCCW-NHCUHLMSSA-N 388.471 4.073 0 40 GIAB O=C(Nc1ccc(F)cc1F)NC1(C(=O)NCc2cccs2)CCCCC1 4982229 ZJKXJDMJZIIBLD-UHFFFAOYSA-N 393.459 4.167 0 40 GIAB CC(C)n1cnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 5148862 QNWQFWVZHXLUTH-UHFFFAOYSA-N 388.493 4.021 0 40 GIAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)oc2ccccc12 5310758 MIGVUDISOLBFPQ-JTQLQIEISA-N 377.318 4.343 0 40 GIAB COc1ccccc1N1C(=N)S/C(=C\c2c[nH]nc2-c2ccc(F)cc2)C1=O 5559141 HUELZSLEYQGKGN-NFFGIOBBSA-N 394.431 4.280 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1CC(F)(F)F 6100440 NWGDQFGJBPWWLV-UHFFFAOYSA-N 396.394 4.087 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(I)cc1 6241671 PIWBNOFVCGJXFP-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1cccc(C(F)(F)F)c1 6404880 DPQXNEPVRYYLIP-KRWDZBQOSA-N 381.419 4.114 0 40 GIAB O=C(COCc1cc(-c2ccc(F)cc2)on1)N[C@@H]1CCCc2ccccc21 6876455 MBZILKFDDDRLQX-HXUWFJFHSA-N 380.419 4.191 0 40 GIAB Cc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(C)c(F)c2)s1 7820613 HIONYWRGGNIVRE-CYBMUJFWSA-N 377.437 4.037 0 40 GIAB CC(C)Cc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1 7875342 HYEJCFTXTZWQEJ-VGOFRKELSA-N 395.547 4.298 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2OC)cc1OC 8072187 DVPPPNMJOKCCSR-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(OC)c(F)c1 8214188 NBMYPBVTWQSMMK-UHFFFAOYSA-N 384.373 4.314 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8404836 UGNUMPJEZDKZKE-QGZVFWFLSA-N 389.499 4.346 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@@H]2C1 8472164 GDKCSEVZNLMGDG-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)N[C@H]2CCCc3ccccc32)no1 8855943 PTUJKTTXRUQBFJ-IBGZPJMESA-N 379.485 4.478 0 40 GIAB CCCN1C(=O)CCc2cc(NC(=O)c3ccc(Br)cc3)ccc21 9107189 WDTLQQNJKGHSEG-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1ccc(C2SCCS2)cc1 10234868 SNTDQFLJWLGZEK-UHFFFAOYSA-N 395.553 4.340 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccccc1F 11800179 LUWLKPDYTPSRCC-VOTSOKGWSA-N 381.197 4.274 0 40 GIAB Cc1cnc(-c2nc(C3CCN(Cc4ccc(OC(C)C)cc4)CC3)no2)cn1 12337377 RQOVPXHNBSTGAX-UHFFFAOYSA-N 393.491 4.002 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1F 12733945 JJOODKVYRQIJQC-INIZCTEOSA-N 378.234 4.385 0 40 GIAB COC(=O)c1cc(OCc2csc(-c3ccc(C)cc3)n2)cc(C(=O)OC)c1 12907780 BZTSPADMDFHLLY-UHFFFAOYSA-N 397.452 4.271 0 40 GIAB Cc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1NC(=O)c1ccco1 12993099 QDTVSNPMXWESGV-KRWDZBQOSA-N 376.412 4.094 0 40 GIAB Cc1ccc(-c2ccc(N3CCN(C(=O)c4ccccc4Cl)CC3)nn2)cc1 13657360 OTLYERBNBHCBCZ-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB O=C(Nc1c(F)cccc1F)c1ccc(NS(=O)(=O)c2cccs2)cc1 13682777 KNRWJXMRUVZKTL-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1c[nH]c2ccccc12 14070092 SHFAIKMVFPNRFC-HXUWFJFHSA-N 376.456 4.349 0 40 GIAB Cc1ccc(-n2ncc3c(=O)nc(SCc4cccc5cccnc45)[nH]c32)cc1 14196463 GDPFNUDXEIXTFZ-UHFFFAOYSA-N 399.479 4.258 0 40 GIAB O=C1C[C@H](c2ccc3c(c2)OCO3)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15082138 YJZUJSRKAXGJEV-CYBMUJFWSA-N 393.420 4.316 0 40 GIAB Cc1cccc(OCc2nc3ccccc3n2C[C@@H](O)COc2ccccc2)c1 15860768 OLBHGOZMYYXEGE-LJQANCHMSA-N 388.467 4.364 0 40 GIAB Oc1nc(Nc2ccc(Br)cc2)nnc1Cc1ccccc1Cl 16777364 AEXMUTHXAHVVIT-UHFFFAOYSA-N 391.656 4.328 0 40 GIAB O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1cccc(F)c1 16841218 RSGCLULBASHNLV-UHFFFAOYSA-N 396.422 4.405 0 40 GIAB Cc1ccccc1OC[C@H](O)Cn1c(COc2ccccc2)nc2ccccc21 16903151 DQSHTCMKPBIXKO-LJQANCHMSA-N 388.467 4.364 0 40 GIAB COc1ccc(OC)c(-c2cc(-c3nnc(S)n3C)c3ccccc3n2)c1 17077401 LVBPNFAXPUYEJN-UHFFFAOYSA-N 378.457 4.003 0 40 GIAB Cc1cccc(OCCNC(=O)c2cc(-c3cccnc3)c3cnccc3n2)c1C 19235735 MFEIJDDJOJMNOF-UHFFFAOYSA-N 398.466 4.117 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCC1 19400682 IXYRYDKJMXXDGB-PGRDOPGGSA-N 399.485 4.229 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC)C1 19501202 GSLPLUBCJKWSNA-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB COc1ccc2c(c1)c(CN1CC[C@@H]3[C@H]1CCCCN3C(C)=O)cn2C(C)C 19712483 IUBBNAJZRJIJCA-DHIUTWEWSA-N 383.536 4.206 0 40 GIAB Cc1nc([C@@H]2CCCCN2CC(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764913 QNMGCMQJVITXDI-FQEVSTJZSA-N 384.499 4.037 0 40 GIAB O=C1O[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 19842892 AJBUCGHBYQXDPJ-XMMPIXPASA-N 384.479 4.263 0 40 GIAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1 20676550 QGIGJYMDMZDMNF-DEOSSOPVSA-N 399.494 4.265 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc4nsnc4c3)n2)cc1OC 21595529 VTMUWLIGWNZPGW-UHFFFAOYSA-N 398.469 4.084 0 40 GIAB COc1ccc2cc(COC(=O)c3cc(=O)c4ccccc4o3)c(Cl)nc2c1 21902085 KYTKYXCQGZVQPL-UHFFFAOYSA-N 395.798 4.360 0 40 GIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cc(C(C)=O)cn1C 23007551 NYJAROLZJHKFSU-UHFFFAOYSA-N 390.483 4.469 0 40 GIAB C[C@H](NC(=S)Nc1ccccc1Cl)[C@H](c1ccccc1)N1CCOCC1 25326839 QSKSMRTWUDKMPO-HNAYVOBHSA-N 389.952 4.088 0 40 GIAB COc1ccc2nc(NC(=O)c3coc4c(C)cc(C)cc4c3=O)sc2c1 27530287 ZJANLEJQHBBHQR-UHFFFAOYSA-N 380.425 4.280 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 28293160 ZQMIYFRSPAAWKD-JOCHJYFZSA-N 380.532 4.316 0 40 GIAB O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Oc1ccccc1F 28628172 WUCDOHSDYBETMQ-OAHLLOKOSA-N 377.677 4.255 0 40 GIAB Cc1noc(COC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)n1 28961777 AACVQHFAKKSVQA-UHFFFAOYSA-N 383.351 4.186 0 40 GIAB COc1cc(NC(=O)c2ccc(Cn3ccnc3C)cc2)c(OC)cc1Cl 30942777 LIMMJJVQWIOFKJ-UHFFFAOYSA-N 385.851 4.163 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H](c1ccccc1)C1CCCCC1 31799427 HXFQGUYRCSHFOH-QHCPKHFHSA-N 389.499 4.294 0 40 GIAB Cc1ccc(C)c(C(=O)CSc2nnc(-c3nnc(-c4ccccc4)o3)o2)c1 33029966 YHQRHIFELAEYSH-UHFFFAOYSA-N 392.440 4.378 0 40 GIAB Cc1cccc(NC(=O)CN2CCC(n3cnc4cc(F)ccc43)CC2)c1C 35314255 MTJSSXKTBXODPN-UHFFFAOYSA-N 380.467 4.068 0 40 GIAB CC(C)c1nnc(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)o1 44098603 NVLGJCYQQHIYJA-UHFFFAOYSA-N 398.290 4.285 0 40 GIAB O=C1c2ccccc2N[C@@H](c2csc(-c3ccccn3)n2)N1CC(F)(F)F 54681679 PWOWNXPJESOPBE-OAHLLOKOSA-N 390.390 4.334 0 40 GIAB CCOc1ccc([C@H]2N(c3cccc(Cl)c3)C(=O)[C@H]3CCCN32)cc1OC 57011150 MLMWKRDETQORGQ-YLJYHZDGSA-N 386.879 4.257 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1 57406061 PKDGTQYKLKFXSS-AWEZNQCLSA-N 378.303 4.143 0 40 GIAB Cc1c(C(=O)N[C@@H]2CCCc3cc(OC(F)F)ccc32)[nH]c2c1C(=O)CCC2 57555819 OZKBODVLLVHCMA-OAHLLOKOSA-N 388.414 4.251 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1C(=O)CCc1ccccc1 58111713 JJLWHUKSJWLBPI-WOJBJXKFSA-N 386.536 4.400 0 40 GIAB N=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC1CCCC1 58159562 WBLZTMXFQZCYJU-UHFFFAOYSA-N 377.467 4.235 0 40 GIAB CN(Cc1ccco1)C(=O)c1csc(-c2cc(Br)cs2)n1 58424277 ILCXNZLQXUZGJY-UHFFFAOYSA-N 383.292 4.499 0 40 GIAB Cc1nn(CC(=O)N(C)c2ccc(Oc3ccccc3)cc2)c(=O)c2ccccc12 60208526 FNPNINYNNPEUOH-UHFFFAOYSA-N 399.450 4.160 0 40 GIAB CCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccccc1 65329824 SETBQLRHWUQEKC-UHFFFAOYSA-N 398.576 4.475 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)ccc1O 71279301 HXGMHEUGRPBRCI-OAHLLOKOSA-N 385.464 4.300 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1Cl 72227327 ZHVYVMWKQMDEFG-KBPBESRZSA-N 386.076 4.171 0 40 GIAB CCc1cccc2cc([C@H]3N4CCC[C@H](C4)c4nc5ccccc5n43)c(=O)[nH]c12 72389369 SOQNXZHHPATRIV-OSPHWJPCSA-N 384.483 4.180 0 40 GIAB Cc1c(NCC(C)(C)C)cccc1C(=O)NC[C@](C)(O)c1ccc(F)cc1F 78995696 SZYRNPMFQJTSPT-QFIPXVFZSA-N 390.474 4.369 0 40 GIAB CCOc1ccc(NC(=O)N[C@H]2c3ccccc3CC[C@H]2n2ccnc2)cc1F 79110599 QZAOMSCXYYMEKP-CTNGQTDRSA-N 394.450 4.471 0 40 GIAB COCCn1cc(CC(=O)Nc2cnc3cc(OC)ccc3c2)c2ccccc21 79485135 GGBPYLXOZVJGBY-UHFFFAOYSA-N 389.455 4.026 0 40 GIAB CCCc1nc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)sc1CC 84758813 IUYCLZMBNISHBF-IBGZPJMESA-N 387.530 4.226 0 40 GIAB CC1(C)C[C@H](NC(=O)Cn2ccc3cc(OCc4ccccc4)ccc32)CCO1 95472217 PKMJIJFKLZBRQZ-HXUWFJFHSA-N 392.499 4.294 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 95482319 FVKAQMHYSNUCEY-CQSZACIVSA-N 385.851 4.124 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482378 FCNCTFBJWUMALE-KRWDZBQOSA-N 385.851 4.206 0 40 GIAB Cc1c(-c2ccccc2)nc(S[C@@H](C)C(=O)N[C@H](C)c2ccccc2)[nH]c1=O 95941636 RBWSMJWWBWYJGQ-CVEARBPZSA-N 393.512 4.103 0 40 GIAB Cc1ccccc1C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211716 APCGNQMCNLLPQL-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccccc1Cl 103474182 WFKLMZRBIGXOCP-MRXNPFEDSA-N 393.295 4.097 0 40 GIAB C[C@@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(C(C)(C)C)cc1 219135582 GPKXLVQMSKXBLV-MRXNPFEDSA-N 392.499 4.238 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@@H](c3ccccc3F)CC2)cc1 219141906 QRHJWYICWAYKCI-HXUWFJFHSA-N 388.508 4.267 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(I)cc2)cc1C 222631960 SPHJXFYPAWXQMW-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C)ccc1Cl 222755340 MIFZMUJLYSFEBF-RBUKOAKNSA-N 382.920 4.436 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1C[C@@H]1CCCO1 223303832 CENZMXQLBFTGEW-DZFGPLHGSA-N 396.560 4.150 0 40 GIAB COc1cccc(C(=O)NCCSCc2c(F)cccc2Cl)c1OC 225043704 VWKBFVRZYSLDGE-UHFFFAOYSA-N 383.872 4.160 0 40 GIAB CCCC[C@@H](CC)CNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1 225121651 HYEMDCZRZOGDPR-VKZJTJHYSA-N 398.503 4.392 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 225200016 FDRCMTLPFHKAPA-SFHVURJKSA-N 384.495 4.010 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225276274 BFHHYYBRXVENEK-QFIPXVFZSA-N 398.522 4.319 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC(n2cc(-c3ccccc3)nn2)C1 225664064 LMCLHRAHZUCPQY-UHFFFAOYSA-N 387.365 4.053 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257200537 ADSSPKGRSLMIHZ-HNNXBMFYSA-N 376.884 4.050 0 40 GIAB O=C(c1cccs1)N1CCO[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257274436 NLBGITMHYQVATL-INIZCTEOSA-N 388.876 4.194 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1OCC 408588617 XJRFNHFFQRRCKV-UHFFFAOYSA-N 398.868 4.108 0 40 GIAB COc1cccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c1OC 408801537 UQHCXQCCSZPASD-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB O=C(N[C@H](c1cccnc1)C1CC1)c1cc(-c2ccc(Br)cc2)[nH]n1 534002703 PRGLMNSBMBWTCX-SFHVURJKSA-N 397.276 4.115 0 40 GIAB Cc1cccn2cc(COc3ccc(CN4CC[C@H](OC(F)F)C4)cc3)nc12 585080737 BMTQBRAUAQSOHD-IBGZPJMESA-N 387.430 4.035 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCCN2Cc2cccc(F)c2)CC1 585100568 NTNHLORCUDGROV-JOCHJYFZSA-N 385.483 4.091 0 40 GIAB Cc1ccccc1OC[C@@]1(O)COCCN([C@H]2CC[C@H](c3ccccc3)CC2)C1 585286675 HORKSCRRVYRWPX-LSQMVHIFSA-N 395.543 4.164 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)N2CCC[C@@H](N3CCCC3=O)CC2)cs1 669387789 COFFHXFKNZFFLW-MRXNPFEDSA-N 398.532 4.127 0 40 GIAB O=C1O[C@]2(CCCN(CCOc3ccc(F)cc3)CC2)CN1c1ccccc1 1848352579 JNNPOMGIXYWUMT-QFIPXVFZSA-N 384.451 4.086 0 40 GIAB Fc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)nc1)CCOCCCCO2 2037988986 QCTAOVWKACGZSK-UHFFFAOYSA-N 398.400 4.431 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(C)(C)C)ccc2Cl)c1 687816 LZDDNSGQSNAPAU-UHFFFAOYSA-N 394.924 4.286 0 40 GIAB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(F)cc1 707557 GBTZAWCJVRNVCQ-MRXNPFEDSA-N 386.732 4.089 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc2-c2ccco2)cc1 919744 HYQQNQDOFBBJNK-MRXNPFEDSA-N 396.516 4.186 0 40 GIAB CSc1nc(-c2ccccc2)c(C(=O)N[C@@H](C)CN2CCCCC2)s1 1611479 SUIHBZSLWAQZGJ-AWEZNQCLSA-N 375.563 4.136 0 40 GIAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)NC3CCCC3)s2)cc1C 2640814 CMZIUUXJPBQHPL-CYBMUJFWSA-N 376.551 4.438 0 40 GIAB Cc1c(Br)cnn1CC(=O)N(C1CCCCC1)C1CCCCC1 2780532 OLSSJBULUCDVCZ-UHFFFAOYSA-N 382.346 4.448 0 40 GIAB CCn1ncc(-c2ccnc3cc(C(=O)Nc4ccc(C(C)C)cc4)nn23)c1C 2799801 KCZOXDLONICRLE-UHFFFAOYSA-N 388.475 4.297 0 40 GIAB COc1ccccc1NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1 3238471 MJTGQDXFMOPLQS-UHFFFAOYSA-N 389.451 4.399 0 40 GIAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 4091289 OSTOIWLIUMUQJN-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB CC(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 4704913 SMRQZOUAGJKIRL-UHFFFAOYSA-N 390.274 4.469 0 40 GIAB C[C@@H](NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1)c1ccccc1 4839369 RLAWECAZPMPNFS-MURKYSCBSA-N 376.481 4.396 0 40 GIAB CCC[C@@H](C)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4998611 RSWQDMNXMXSTNJ-UKRRQHHQSA-N 386.521 4.050 0 40 GIAB CCOc1cc([C@@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccccc1 5001212 YCVRVNXDMUJHOY-HSZRJFAPSA-N 375.424 4.485 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(CNc3ccccc3)n[nH]2)cc1C 5448305 PBTGIFJESWLLKW-OAHLLOKOSA-N 381.505 4.153 0 40 GIAB CC1(C)Cc2c(sc3ncn4c(SCc5ccccc5)nnc4c23)CO1 5482257 OHBNVFBVLWRYMO-UHFFFAOYSA-N 382.514 4.483 0 40 GIAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)cc(Cl)c1OC 5592963 URUIPXZTUXBGGH-MHWRWJLKSA-N 387.819 4.100 0 40 GIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 6326937 XHOBWLSCOFYDKX-WUXMJOGZSA-N 388.272 4.229 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1 6451418 SPDAYGRKLUIHOA-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB O=C1S/C(=C/c2ccncc2)C(=O)N1Cc1ccccc1Br 6971826 VNJHAWPIHRBVEF-NTEUORMPSA-N 375.247 4.081 0 40 GIAB CC(C)c1ccccc1NC(=O)COc1ccc(I)cc1 7034775 SBEFNHFIFHGZTK-UHFFFAOYSA-N 395.240 4.432 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1ccccc1C 7044000 SJUHJKWBTAROBR-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(=O)oc3cc(OC)ccc23)c1 7718380 LYLLYNMRFLCJSI-HXUWFJFHSA-N 395.455 4.156 0 40 GIAB COc1ccc(F)cc1C(=O)CSc1nnc(-c2cccs2)n1C1CC1 7763784 GMBKGGLFGRASFA-UHFFFAOYSA-N 389.477 4.464 0 40 GIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(C)s1 7827306 HBXNVQBIYYWCHO-QFIPXVFZSA-N 392.480 4.168 0 40 GIAB CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(OC)c1 8195489 BRIJABYIZAOANK-UHFFFAOYSA-N 375.368 4.268 0 40 GIAB CC(C)c1cc2c(cc1S(=O)(=O)O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 8665263 IWCWQNVIUXZOMJ-HOJAQTOUSA-N 380.506 4.152 0 40 GIAB O=C(CN1CCc2ccccc2C1)Nc1ccc2c(c1)OC1(CCCCC1)O2 8936969 LPAOEEHABDXURT-UHFFFAOYSA-N 378.472 4.115 0 40 GIAB O=C(NCCc1ccc(-n2cccn2)cc1)C1c2ccccc2Oc2ccccc21 9112188 VIUZKIRJLTZMFJ-UHFFFAOYSA-N 395.462 4.469 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(-n2cccc2)c1 9216909 FBNYCUCMNHLZQP-UHFFFAOYSA-N 383.451 4.341 0 40 GIAB Clc1ccc(-c2nnc(SC[C@@H]3CCOCO3)n2-c2ccccc2)cc1 9513356 INALTLXLVBYVRQ-KRWDZBQOSA-N 387.892 4.443 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cc(C)ccn3)[C@@H]2c2cccs2)cc1 10430712 GNPIRVZDXCHOJT-LAUBAEHRSA-N 391.496 4.493 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1cncc(Br)c1 10899269 MDXIQJCAMSQSJM-UHFFFAOYSA-N 388.309 4.107 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1 11422071 ZKAYVTNWGYVXBY-UHFFFAOYSA-N 386.835 4.093 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)CCCCCC(=O)Nc2ccccc2C)cc1 11667621 OJEMLPKFZDTVQE-UHFFFAOYSA-N 388.533 4.123 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)C1 12145557 USXJIDWZPYNERT-QKYXUNIQSA-N 399.510 4.346 0 40 GIAB CN(C)c1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12628955 OHLZIGCYXXSALJ-JOCHJYFZSA-N 398.510 4.353 0 40 GIAB CC(C)CN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1 12780052 FWIDMUVPKJCVPY-UHFFFAOYSA-N 388.514 4.003 0 40 GIAB CC(C)CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C 13017030 FMFASPNMOCCIJN-PBHICJAKSA-N 397.357 4.144 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 13098654 BUPLRYGXYMDIFZ-YIONKMFJSA-N 384.428 4.048 0 40 GIAB CC(C)c1ccc(-c2nonc2NC(=O)c2cc3ccccc3oc2=O)cc1 13693429 NHXFNAQNNYCMFY-UHFFFAOYSA-N 375.384 4.219 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cnc2ccccn2c1=O 14900166 HPXUQJTXIAALOC-UHFFFAOYSA-N 391.814 4.393 0 40 GIAB CN1CCC[C@H]1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O 15657729 HNLNXYUSMGCHFW-SFHVURJKSA-N 381.907 4.125 0 40 GIAB in-vitro C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)NC1CCCC1 16724967 AHPOEZRGXBGAFT-MRVPVSSYSA-N 395.834 4.003 0 40 GIAB Cc1ccc(C)c2c1cc(C(=O)N(Cc1ccccn1)C[C@H]1CCCO1)n2C 19663316 KVGNNOGOEDMFTC-LJQANCHMSA-N 377.488 4.012 0 40 GIAB Fc1cccc(-c2nnc3sc(-c4cccc(Br)c4)nn23)c1 19897306 PSKKZPMXTSKUBB-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB Cc1ccc(CSCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 20242095 VSHXXBZXHUULNP-VMPITWQZSA-N 380.557 4.086 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2nc(C)nc2N1 20804590 NQXQKMPVEOTWJA-GOSISDBHSA-N 379.851 4.168 0 40 GIAB Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc3c(cc12)CCCCCC3 22079219 OGGWPUNKQZRCQX-UHFFFAOYSA-N 395.484 4.488 0 40 GIAB CCn1ncc2c(C(=O)N[C@H](C)c3ccccn3)cc(-c3cccs3)nc21 25405893 ZBBRBHGYFNPDJM-CYBMUJFWSA-N 377.473 4.066 0 40 GIAB Cc1cc(OCc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)o2)ccc1Cl 27937686 PEYFFDVVFUBJRM-UHFFFAOYSA-N 399.830 4.449 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)cc1 28289265 SVIVVTHHDYVRRP-JOCHJYFZSA-N 382.548 4.344 0 40 GIAB O=C(CSc1ncnc2ccsc12)N[C@H]1CCCC[C@H]1C(F)(F)F 28438154 BDVCCVSMZIPREI-ZJUUUORDSA-N 375.441 4.021 0 40 GIAB CCOc1ccc(Nc2nnc(SCc3cccs3)n(CC)c2=O)cc1 28538263 ANCLLOCUPPWKMB-UHFFFAOYSA-N 388.518 4.154 0 40 GIAB Cc1cc(C)n2nc(C(=O)Nc3nc(-c4ccccc4)c(C(C)C)s3)nc2n1 31777826 FDRIHRCVVRJBNO-UHFFFAOYSA-N 392.488 4.240 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccccc2)c1)c1ccccc1F 32442021 YCXOVJPKXYQYSF-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)Cc1cc(=O)oc2cc(C)ccc12 32665029 QVLCYCMVOCGMMN-UHFFFAOYSA-N 379.416 4.157 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)CO[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 33092702 LMAITYBWRTXYKQ-QMMLZNLJSA-N 388.552 4.375 0 40 GIAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)NC1CCCCC1 33325962 KGFDZUMVSCVYLR-KRWDZBQOSA-N 385.533 4.189 0 40 GIAB O=C(O)[C@@H]1CS[C@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1 33479178 JUETZDQGZUKXFU-GOEBONIOSA-N 384.284 4.361 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc23)cc1 38651674 OSFUYZBCNHGISI-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB Cc1cccc2sc(NC(=O)[C@]34CCC(=O)N3c3ccccc3S4)nc12 40017162 UALPUMFISKLSRM-LJQANCHMSA-N 381.482 4.172 0 40 GIAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(SC2CCCC2)cc1 40072097 KYPYRXRHHGEDPR-UHFFFAOYSA-N 379.485 4.070 0 40 GIAB Cc1ccc(NC(=O)N(C)Cc2ccsc2)cc1I 40103604 LVVPBVQBJMUOAF-UHFFFAOYSA-N 386.258 4.325 0 40 GIAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)[C@@H](C)n2cnc3ccccc32)C1 40112298 BKSKKYZKRVDZJK-RBUKOAKNSA-N 390.531 4.146 0 40 GIAB Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCCc1cccs1 40143038 DPWOAOHDOUERJI-UHFFFAOYSA-N 388.489 4.482 0 40 GIAB CC(C)n1ncc2cc(C(=O)N(C)Cc3ccccc3C(F)(F)F)cnc21 43117736 GSZBIYTUDSKAQL-UHFFFAOYSA-N 376.382 4.303 0 40 GIAB COc1cccc2cc(C(=O)NCC3CCN(Cc4cc(C)oc4C)CC3)oc12 43972717 OEHKLKQPCSIXNA-UHFFFAOYSA-N 396.487 4.293 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 44029841 KUOWTBRSGSBNQV-UHFFFAOYSA-N 388.508 4.091 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1 44849459 YFWNDZBHFIXJOD-JOCHJYFZSA-N 377.488 4.271 0 40 GIAB Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)c1 57486563 RMLLHUPVZXTMRS-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB Cn1cc(-c2nc(C(=O)NCC3(c4cccc(F)c4)CCCCC3)cs2)cn1 63082585 QVVYKUDPSRMWFN-UHFFFAOYSA-N 398.507 4.315 0 40 GIAB Cc1ccc(-c2nc(C(=O)NC[C@@H](O)c3ccc(F)c(F)c3)cs2)c(C)c1 70014994 JGCFWLLXNRIRLR-GOSISDBHSA-N 388.439 4.169 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CCn1cnc2sccc2c1=O 71844306 YYNHFJYCSDWMGO-IEBWSBKVSA-N 395.528 4.033 0 40 GIAB Cc1cccnc1Nc1ccc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)nc1 72353150 LTDRHEYADWBWLI-FQEVSTJZSA-N 394.519 4.277 0 40 GIAB FC(F)(F)c1ccccc1OCCc1cc([C@H]2CCN(CC3CC3)C2)n[nH]1 72371300 MHSXHWOVWKFKBX-HNNXBMFYSA-N 379.426 4.249 0 40 GIAB CN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)[C@H](c1ccc(F)cc1)C1CC1 78869004 JJEGPDKTPSVGHL-FQEVSTJZSA-N 389.854 4.403 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482442 HFYUFFFUVSFVCD-HNNXBMFYSA-N 389.814 4.003 0 40 GIAB O=[S@@](Cc1ncc(-c2ccccc2Cl)o1)c1ccc2c(c1)OCCCO2 95962082 SFJAUXNNMQSHJF-AREMUKBSSA-N 389.860 4.464 0 40 GIAB Cc1cccc(N2C(=O)/C(=C\Nc3cc(O)ccc3C)c3ccccc3C2=O)n1 101574113 GVDFTYQQFZWBOD-UYRXBGFRSA-N 385.423 4.044 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222608836 HTEWNULOAXAXCJ-OAQYLSRUSA-N 384.495 4.090 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 222775053 CCHGVDUGAHCZSM-PMACEKPBSA-N 380.517 4.134 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 223334250 RDKJDPXJZSEFSD-XMMPIXPASA-N 386.495 4.401 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223894645 HYJXGAZNADYTAN-GOSISDBHSA-N 396.506 4.153 0 40 GIAB COc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2F)cc1 224778760 GZVVDFQDMQUTRZ-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225101690 CRSIOCPXYNNNMJ-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225128738 ZHMNZOOFTNPSGY-VQTJNVASSA-N 396.531 4.014 0 40 GIAB Cc1ccccc1C(=O)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225242995 LWAFGVBFZOZHML-LDADJPATSA-N 381.432 4.372 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc2cc(OC)ccc2c1)c1ccc(OC)cc1 225315066 XXUCPOZDTKUUEU-OAQYLSRUSA-N 385.485 4.287 0 40 GIAB COc1ccc(NC(=S)NCCSCc2c(F)cccc2Cl)cn1 225370111 SCTOIRPDQCOKLF-UHFFFAOYSA-N 385.917 4.103 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 225492729 YROUDXQTOGSBGY-SIKLNZKXSA-N 396.531 4.096 0 40 GIAB Cn1nc(-c2ccccc2)c2c1[C@H](c1ccccc1)CN(C(=O)c1ccco1)C2 306125637 CWPKOMWQPABIHO-IBGZPJMESA-N 383.451 4.468 0 40 GIAB COc1ccc(CN2CC[C@]3(C2)Cn2c(-c4cccc(C)c4)cnc2CO3)cc1 306128930 HOPYPVHPRIRCPL-DEOSSOPVSA-N 389.499 4.042 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1 408575208 STDMZMBYCMWLFC-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408707791 LZHHMRRSMLNUOX-GFCCVEGCSA-N 397.689 4.316 0 40 GIAB Cc1cccc([C@H]2CCCN2C(=O)NCc2cnn(CC(F)(F)F)c2)c1C 531663902 XQRJALLRIHPFJL-QGZVFWFLSA-N 380.414 4.109 0 40 GIAB CC(C)C[C@@H](C(=O)NCCCCCc1nc2ccccc2n1C)n1cccc1 575443226 GNBYYBFFUNHMIB-NRFANRHFSA-N 380.536 4.491 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3cccc(-c4cc[nH]n4)c3)n2)cc1F 617006464 QCBIWIBYBOOITK-UHFFFAOYSA-N 391.406 4.146 0 40 GIAB COc1cccc([C@H](C(=O)O)N2CCC(c3nc4ccccc4s3)CC2)c1 634690294 HXLUCBLVRGNMPS-LJQANCHMSA-N 382.485 4.310 0 40 GIAB Cc1oc(-c2cccc(C(F)(F)F)c2)nc1-c1nc(C2(N)CCCC2)no1 647137979 ZYEBXEMCTNSWKO-UHFFFAOYSA-N 378.354 4.447 0 40 GIAB CCC1=NN(C(=O)c2ccc(C)cc2)[C@](O)(c2ccc(Br)cc2)C1 706306 KURSOCQBAGFECW-LJQANCHMSA-N 387.277 4.215 0 40 GIAB C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 828215 GPLJXHWPKSSUNY-GLSWWRQESA-N 379.459 4.469 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)cc1 875981 FNFLPXZZGUMOLB-UHFFFAOYSA-N 376.478 4.179 0 40 GIAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 884290 ZTKLSLAGFJQKJY-HFBAOOFYSA-N 396.413 4.080 0 40 GIAB CCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1075016 SYMAKYCDSXLEJQ-UHFFFAOYSA-N 399.343 4.067 0 40 GIAB O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1cccs1 2146432 UKKUAMJMGVEJOP-UHFFFAOYSA-N 382.359 4.267 0 40 GIAB O=C(NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 2634353 FJBDSISPUZJOHC-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(F)c2)cc1 2662520 RXZOJKALAKBEPZ-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB C[C@@H]1CC(=O)c2sc(NC(=O)c3cccnc3Oc3ccccc3)nc2C1 3108039 CNKFRXWEFWZLPC-LBPRGKRZSA-N 379.441 4.348 0 40 GIAB O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br 3267264 FNCQPVSOSUVAHX-UHFFFAOYSA-N 394.290 4.113 0 40 GIAB COc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)s2)c1 3557354 KZHSCDMCVNRYHX-LBPRGKRZSA-N 386.502 4.410 0 40 GIAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccc2C)c1 3651380 SWUYRLZJUGMWDO-HXUWFJFHSA-N 398.418 4.255 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1 4072142 HSLLFGRKZFLJKE-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)[C@@H]1COc2ccccc2O1 4088571 NMNDFDLYZPAPJJ-AWEZNQCLSA-N 382.466 4.194 0 40 GIAB Cc1cc(=O)oc2cc(OC(=O)COc3ccc(Cl)cc3Cl)ccc12 4159246 ZXOYPLOHLWOOIG-UHFFFAOYSA-N 379.195 4.393 0 40 GIAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc2c(c1)OCCO2 4479423 KBJPATJEKMOVKA-UHFFFAOYSA-N 392.198 4.067 0 40 GIAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)cc1 4837920 OHEVHZYFGGGHJE-UHFFFAOYSA-N 393.244 4.435 0 40 GIAB COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccc(F)cc1 5241143 KSQVMSBOEWLQHS-UHFFFAOYSA-N 395.430 4.401 0 40 GIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 5598746 YQNQFIDSNMGFFC-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB COc1cccc(OC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1 6479894 VFDBNRRJLAINLS-UHFFFAOYSA-N 396.464 4.197 0 40 GIAB O=C1S/C(=C/c2ccccn2)C(=O)N1Cc1ccc(Br)cc1 6616598 ARYDSZBNCPOIAP-NTEUORMPSA-N 375.247 4.081 0 40 GIAB O=S(=O)(c1ccccc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1Cl 6864397 BOTRSEQASYTNTG-SFHVURJKSA-N 386.860 4.473 0 40 GIAB Brc1cc2c(cc1CSc1nncn1-c1ccccc1)OCO2 6984015 SRSYXWIEDBSYSW-UHFFFAOYSA-N 390.262 4.051 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(C)C)cc2)C1=O 7077905 QELVAZTWSDQVNU-XGHPXPSOSA-N 391.489 4.099 0 40 GIAB CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 7496956 PQLXZJDXEBCJAS-UHFFFAOYSA-N 379.932 4.019 0 40 GIAB Cc1csc(N(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2ccccc2)n1 7735326 HBKHBXLHCSIGSL-HNNXBMFYSA-N 395.459 4.308 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 7881791 ITDNKIQCOIAPGA-LJQANCHMSA-N 386.451 4.466 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(COc2ccccc2)cc1)Cc1ccccc1 7988283 OHWLOKPGVGZFQO-QHCPKHFHSA-N 388.511 4.168 0 40 GIAB O=C(CSc1ncnc2sccc12)N1CCS[C@@H]1c1ccccc1F 8187798 JTRUAKWIZRBYMJ-QGZVFWFLSA-N 391.518 4.197 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)C(=O)O1 8191366 XQERGOYLQIPPOD-CXAGYDPISA-N 399.903 4.308 0 40 GIAB O=C(NC1CCCC1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9071446 RFBKFXRFJIEWDI-UHFFFAOYSA-N 375.472 4.183 0 40 GIAB Cc1nc2c(C)cccn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1 9617447 OKTLZJAJVQMTDG-UHFFFAOYSA-N 383.451 4.082 0 40 GIAB O=C(NCC(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(Cl)c(Cl)c1 9895457 WDSWRIOPDONITN-QGZVFWFLSA-N 377.271 4.087 0 40 GIAB O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccncc1 10998737 HXYUAIZTSUJSKS-UHFFFAOYSA-N 386.333 4.344 0 40 GIAB COc1ccc2nc(SC[C@@H](O)COc3ccc4ccccc4c3)[nH]c2c1 11329418 ZYEZCIFEQZQECH-INIZCTEOSA-N 380.469 4.257 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(OC(F)F)cc1 11515190 LNZAIYUZGYHFCJ-UHFFFAOYSA-N 380.441 4.332 0 40 GIAB O=C(c1ccc2[nH]cnc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12535136 SKZUXHJOCLJKGN-UHFFFAOYSA-N 396.494 4.110 0 40 GIAB Cc1ccccc1CNC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 12552951 ACWKHFGSHCGQDY-UHFFFAOYSA-N 386.495 4.317 0 40 GIAB Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2 12664643 WJJBQRNAMWKGNO-SFHVURJKSA-N 377.440 4.491 0 40 GIAB biogenic NC(=O)Cc1csc(NC(=O)c2ccc(-c3cccc4ccccc34)s2)n1 12748096 QTLULJLSIFNDQP-UHFFFAOYSA-N 393.493 4.305 0 40 GIAB COc1ccc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OC 12873883 MPRJZRHVNXBVDV-UHFFFAOYSA-N 397.906 4.228 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@H](C)c1ccc(F)c(F)c1 12880767 MQFYNGDTWPVDOL-CQSZACIVSA-N 398.457 4.387 0 40 GIAB Brc1ccc2cc(OCc3nnnn3-c3ccccc3)ccc2c1 12903096 OAIZLRVSTNZGTL-UHFFFAOYSA-N 381.233 4.157 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCc2ccccc2C1 14203471 BHCKJFKSESRCMO-UHFFFAOYSA-N 383.854 4.231 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)Cc1ccccc1 14223381 OZTBTFLZPATRLR-UHFFFAOYSA-N 389.908 4.144 0 40 GIAB O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1cc(Cl)cc(Cl)c1 14242528 UAMRVTUGYTWFDX-UHFFFAOYSA-N 394.663 4.219 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)N[C@H](c1ccc(C)cc1)c1cccs1 14253303 QMWUYLYTEZZTTA-JOCHJYFZSA-N 394.496 4.300 0 40 GIAB COc1ccc(OCCCSc2nnc(NCc3ccco3)s2)cc1 14303660 SCJKNEIJXSFOPS-UHFFFAOYSA-N 377.491 4.313 0 40 GIAB O=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1cc(Br)c[nH]1 14807394 IIEGHJPNIRVHJZ-UHFFFAOYSA-N 381.613 4.443 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 15883249 SLUOUIKGRPWYBT-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccccc2C(C)C)CC1 15949787 GPHWXBLMKVAIQB-UHFFFAOYSA-N 386.923 4.499 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21 19293375 RDPLGXZIMFSEBT-KCZVDYSFSA-N 386.898 4.158 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc(Cn4ccnc4C)c3)on2)cc1 19718907 HEDIYLRBKUPNOJ-UHFFFAOYSA-N 388.427 4.156 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)c1 20152172 OBYIUWUVIZHXNB-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)CC1 22522020 AFLHBFPQOKGVJQ-UHFFFAOYSA-N 388.515 4.034 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1F 23126340 KJEUHSDFCLAGOI-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB O=C(c1cncc(Br)c1)N1CCCc2cc(C(F)(F)F)ccc21 24467073 UBCLMEBWHTYGHY-UHFFFAOYSA-N 385.183 4.456 0 40 GIAB O=C(NCc1cnn(-c2ccccc2)c1)c1cccnc1Sc1ccccc1 24834182 WQLCLSASCXCTCA-UHFFFAOYSA-N 386.480 4.349 0 40 GIAB O=C(CCc1ccccc1F)Nc1ccccc1C(=O)NCCc1ccccc1 25987659 OHHYGTTZTHHAJH-UHFFFAOYSA-N 390.458 4.370 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(OCc3ccc(F)cc3)c2)cc1 26544065 PZMBYYGDAYKGHG-UHFFFAOYSA-N 387.432 4.214 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2c[nH]c3ccccc23)n2ncnc2N1 28250583 ILNFEAOIYCZNNE-OAQYLSRUSA-N 398.470 4.304 0 40 GIAB CN(C)[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(F)c1 29836855 CXXIGESEJBDUMX-HXUWFJFHSA-N 390.458 4.482 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1csc(-c2ccco2)n1)c1ccsc1 31984229 VCRBAUMDLNGQMU-HNNXBMFYSA-N 375.519 4.278 0 40 GIAB CC[C@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)o1)N(C)C 32691549 RVWGMPSMDBJMDZ-GOSISDBHSA-N 396.516 4.480 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(N2CCCC2=O)c1 32714965 ARQUKDQORUNSDZ-UHFFFAOYSA-N 391.496 4.421 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)CC1 35571439 MEYITQCVQVXRBY-UHFFFAOYSA-N 387.398 4.350 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)c1 36396784 YEIATECJJWQHCJ-UHFFFAOYSA-N 388.467 4.365 0 40 GIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccccc1COc1ccccc1 36747735 YSPMSOUGAVTWCP-HXOBKFHXSA-N 389.451 4.110 0 40 GIAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc2c(c1)OCO2 38318859 HRHSRZQPUDFDNF-FQEVSTJZSA-N 381.815 4.403 0 40 GIAB Cc1ccc(-n2nc(C)c(CC(=O)N[C@@H](C)c3ccncc3)c2C)cc1Cl 40130226 CLKRWRZLFAUJNZ-AWEZNQCLSA-N 382.895 4.266 0 40 GIAB c1ccc(-c2ncc3c(n2)CCN(c2ncnc4c2oc2ccccc24)C3)cc1 40139290 LXCVVUBGFDBEHT-UHFFFAOYSA-N 379.423 4.396 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nncc2ccccc12 44156853 WLPNDUJCQLNYML-UHFFFAOYSA-N 375.856 4.173 0 40 GIAB Cc1nc(N2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3 56907588 RSYVVKCURWYCQA-UHFFFAOYSA-N 378.545 4.201 0 40 GIAB Cc1ccc(NC(=O)c2nnn(-c3cccc(Cl)c3C)c2N)cc1Cl 57509369 ZCRMSEJFOXZGKH-UHFFFAOYSA-N 376.247 4.025 0 40 GIAB CCCN(C(=O)Nc1nnc(C2CC2)s1)[C@@H]1CCCN(Cc2ccccc2)C1 58326169 IYSNBFIKPZUCDA-GOSISDBHSA-N 399.564 4.324 0 40 GIAB CN(C[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1 59985034 DVXYDCNVDJKJHQ-CYBMUJFWSA-N 382.407 4.191 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2cnc(-c3ccc(C)cc3C)s2)no1 65402284 OCPUFKLWHGFZKS-UHFFFAOYSA-N 384.505 4.428 0 40 GIAB Cc1ccc(-n2cc(-c3nc(-c4ccccn4)no3)c3ccccc3c2=O)cc1 67245263 HBZDSCCDKWIAOY-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1ccc(Cl)c(Cl)c1 71234065 AJNKJOCQAMCLDN-UHFFFAOYSA-N 393.299 4.433 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)O[C@@H](C)Cc2ccncc2)c(Br)c1 72310814 BTUPIPHYUIDUHI-KBPBESRZSA-N 378.266 4.094 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)N[C@H]4CCc5ccccc54)ncnc3c2c1 72331990 UAICABYFYPBTCB-KRWDZBQOSA-N 388.496 4.315 0 40 GIAB CC(C)(O)C(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72358175 TXIJRVYMHHIKJV-SFHVURJKSA-N 392.421 4.126 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72359137 QUWVAQQXKPNLFM-KRWDZBQOSA-N 381.911 4.393 0 40 GIAB Cc1nc(-c2cccc(F)c2)sc1C(=O)Nc1ccc(Cn2cncn2)cc1 72402705 YVSAFBIQFIMATO-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB C[C@@H]1Cc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2N1 78404145 RBLFPEDXPWMQPG-MRXNPFEDSA-N 378.497 4.111 0 40 GIAB CCC(=O)N1CCC[C@@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@H]2C)C1 84718279 AJXPVNYGVQOWGE-CHWSQXEVSA-N 383.319 4.088 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC(CSc2nccn2C)CC1 90608228 NPDPEECXWHSGSP-UHFFFAOYSA-N 394.928 4.118 0 40 GIAB CCc1cccc(NC(=O)N(C)[C@H](CO)c2cccc(Br)c2)c1 95980510 DLPMPKHYMXXGIR-QGZVFWFLSA-N 377.282 4.209 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 100637051 KHBTXMRNMPYDIX-CZAAIQMYSA-N 389.451 4.101 0 40 GIAB O=S(=O)(Nc1cccc(-n2cccc2)c1)c1ccccc1Br 108623812 PJOQQEQLYDYVKS-UHFFFAOYSA-N 377.263 4.041 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccc2ncsc2c1 211071522 IUBJYRNOLBNUQR-UHFFFAOYSA-N 384.526 4.368 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219359789 AIBMBKLWVWPNIG-UXHICEINSA-N 399.487 4.280 0 40 GIAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 222834439 RZQPMCONZJJXMU-QGZVFWFLSA-N 386.923 4.338 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 222994123 OSJIAFKXCGRDPM-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223057557 AOGVVQNAKXVBKO-QFIPXVFZSA-N 380.532 4.199 0 40 GIAB Cc1cc(OCC(=O)NCCSC2CCCC2)cc(C)c1Br 223411900 UYBPMSDVRCUQQU-UHFFFAOYSA-N 386.355 4.237 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223922011 SBLJWGWXWGKYNV-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N(C)Cc1ccc(Cl)cc1)CCCC2 223974662 BZFGEQIYFRRSRZ-UHFFFAOYSA-N 379.909 4.048 0 40 GIAB S=C(NCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1 225826698 CCLCWPTZPYWHLH-UHFFFAOYSA-N 395.307 4.047 0 40 GIAB C[C@H](CC(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 248153843 HLUZQYMCHWQOSW-XPGWFJOJSA-N 392.478 4.459 0 40 GIAB O=C(CCCc1ccncc1)NCc1cccc(-c2n[nH]cc2-c2ccncc2)c1 257207718 BIXXSJUKDCJFPX-UHFFFAOYSA-N 397.482 4.173 0 40 GIAB Cc1ccc(NC(=O)COc2cccc(CNc3cccc(C(=O)O)c3)c2)cc1 408602698 AKZQWSAPVJDASY-UHFFFAOYSA-N 390.439 4.323 0 40 GIAB COCCN(Cc1ccccn1)Cc1c[nH]nc1-c1ccc(C(F)(F)F)cc1 584378484 LMZTXEDMXRAHKT-UHFFFAOYSA-N 390.409 4.139 0 40 GIAB CN(C)CCNC1CCN(c2cccc(-c3cc4cc(F)ccc4[nH]3)c2)CC1 618009293 LYENCIPQERJILD-UHFFFAOYSA-N 380.511 4.094 0 40 GIAB Cc1ccc(-c2cc(C(=O)OCC(=O)NC(C)(C)C)c3ccccc3n2)cc1 2629839 YAACYEBHFUDZBT-UHFFFAOYSA-N 376.456 4.282 0 40 GIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1ccnn1Cc1cccs1 60672708 YATFMBXCVMMHMB-ONEGZZNKSA-N 387.848 4.027 0 40 GIAB O=C(O)C1[C@](Br)(c2ccccc2)[C@]1(Br)c1ccccc1 1721633 OTXLGBBKQMNCTE-VHRNVKJDSA-N 396.078 4.282 0 40 GIAB Clc1cnc(NCCNCc2cccn2CCc2ccncc2)c(Cl)c1 78989927 RGIDOQJUVGLWFD-UHFFFAOYSA-N 390.318 4.029 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N[C@@H](C)c1cc(C)sc1C 79069464 IWUZAGFJVKYSFW-NSHDSACASA-N 385.938 4.303 0 40 GIAB CCCN(C(=O)c1ccc2nnc(C(F)F)n2c1)[C@@H]1CCc2ccccc2C1 79106779 JQGWJTALUINIRM-QGZVFWFLSA-N 384.430 4.077 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1)c1ccccc1 21805531 VCHMNHKKRZBXFO-JOCHJYFZSA-N 389.499 4.253 0 40 GIAB COc1ccc(Cn2c(SCc3cccnc3)nc3ccsc3c2=O)cc1 2908636 AQCVTUZZTLVJHX-UHFFFAOYSA-N 395.509 4.202 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(CSC(F)F)o2)N1C[C@H]1CCCO1 52806772 AAIOYTKKVSKKCC-PXAZEXFGSA-N 394.443 4.481 0 40 GIAB COCCCN1C(=O)[C@@H](C(C)C)N=C1SCc1ccc(Cl)cc1Cl 3269519 XHPSBNCIWNIBOT-OAHLLOKOSA-N 389.348 4.486 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)c1cccc(OCc2c(C)noc2C)c1 21964058 ZFYTYXRIECEYQU-UHFFFAOYSA-N 394.471 4.330 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1ccn(COc2ccccc2F)n1 2798367 KHKRUOUXUSFFNP-UHFFFAOYSA-N 379.313 4.330 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COC(=O)CCc3ccsc3)c2)cs1 22156691 LZLNTXCEMJTFKY-UHFFFAOYSA-N 386.498 4.295 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccoc1C 4860661 DDOOOZOQQUMPJT-UHFFFAOYSA-N 376.869 4.251 0 40 GIAB Cc1ccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c(Cl)c1 6415183 AYGJQQGRFGYYNC-UHFFFAOYSA-N 387.892 4.347 0 40 GIAB CCCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1 6868980 SQNHUDOIZZWXDH-UHFFFAOYSA-N 379.298 4.321 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1 7759427 VDPUQSSQNMQUFW-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB Cc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1C 8007263 FEWPSXMUXRBVMF-UHFFFAOYSA-N 375.472 4.382 0 40 GIAB CC(C)Cc1noc(COC(=O)Cc2csc(-c3cccc(Cl)c3)n2)n1 22526320 GKTPZDXOATXKEM-UHFFFAOYSA-N 391.880 4.331 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C[C@@H](C)c3ccccc3)s2)cc1OC 804749 WAAFGEYWFDZQBC-CQSZACIVSA-N 397.500 4.278 0 40 GIAB CCOc1ccc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)cc1 1397100 WSXKVGCPLQRQHX-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB CN1CCN(C(=O)c2ccc(C3SCCS3)cc2)[C@@H](c2ccccc2)C1 24983515 NIKQPSRTJVOUBK-LJQANCHMSA-N 384.570 4.294 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc(Cl)c(C)c1 28189381 NRMSCKHUMSIQJZ-UHFFFAOYSA-N 391.880 4.187 0 40 GIAB C[C@H]1CN(c2ccc(N[C@H](C)c3nc(C(C)(C)C)no3)cc2F)C[C@@H](C)O1 106571386 VLFVGFXHVBANNJ-HZSPNIEDSA-N 376.476 4.293 0 40 GIAB CCCCn1nc(C(=O)Nc2ccc(C)cc2OCc2ccccc2)ccc1=O 55784779 BIMYWWBCHFDCKL-UHFFFAOYSA-N 391.471 4.183 0 40 GIAB COc1ccccc1CNC(=O)CSCc1cccc(Br)c1 20238295 UTSCAGXPYUQSSB-UHFFFAOYSA-N 380.307 4.007 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(Cl)c1Cl 3237693 ZYWUMDCCEVFGHW-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB COc1ccc(CNC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1 35399812 PWUCVOHBXKBICG-QHCPKHFHSA-N 392.524 4.021 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccsc2c1=O 57426367 OYSSLVKLPDXVMB-UHFFFAOYSA-N 387.530 4.297 0 40 GIAB C[C@H](Nc1ccc2c(c1)CCC(=O)N2)C(=O)Nc1cc(Cl)ccc1Cl 27017886 XLUGJAWGRQRRNE-JTQLQIEISA-N 378.259 4.317 0 40 GIAB Cc1ccc(C(=O)N(C)Cc2cccc(O)c2)cc1NC(=O)c1ccccc1F 58066053 CUYVMAXZILNROS-UHFFFAOYSA-N 392.430 4.364 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C(C)C)C(C)C)cc2)cc1 113936258 QRYCKBMZBAJADN-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB O=C(NCCc1nc2c(s1)CCCC2)c1ccccc1C(=O)c1ccccc1 58342730 PWTNTBDHCZUVID-UHFFFAOYSA-N 390.508 4.225 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1 58328588 QLAPAFYTYVVDLI-MRXNPFEDSA-N 393.365 4.220 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccncc2)c1 58343766 IXRADJCYNGXPJA-JXFKEZNVSA-N 396.491 4.051 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccco3)Cc3ccco3)oc2c1 27994620 CCYXPUBVVMIEJX-UHFFFAOYSA-N 377.396 4.438 0 40 GIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 2255177 RBUKDFCTRIWHNM-LRDDRELGSA-N 390.530 4.009 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)sc2c1 12749383 WMHUPMSVSBNRIU-MRXNPFEDSA-N 395.484 4.283 0 40 GIAB Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1ccccc1F 3408026 PGMZAXGLQYBRES-UHFFFAOYSA-N 376.431 4.301 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 3417847 BPMZCBXVLNNYNV-AWEZNQCLSA-N 386.546 4.249 0 40 GIAB Cc1cc(C)cc(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 12905532 WTBYBJOKOHGXHB-UHFFFAOYSA-N 377.488 4.143 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cn2cc(Br)cn2)cc1 27969828 PKEICDOZLVQOJP-CQSZACIVSA-N 396.288 4.285 0 40 GIAB O=S(=O)(c1ccccc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 4176761 UTXXPKSBLJXUFX-OAQYLSRUSA-N 381.522 4.375 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc4n3CCCCC4)n2)cc1 6097268 PFIHZWLOMVSLIA-UHFFFAOYSA-N 399.545 4.167 0 40 GIAB COc1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2N)c1 5072327 NBZXNHLCPROZMR-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB CSc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409109627 IISLZHHJMNJEBS-GOSISDBHSA-N 395.480 4.474 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c23)c(C)c1 5485936 WZEYXWNOBRANHI-UHFFFAOYSA-N 395.528 4.000 0 40 GIAB Cc1nc2ccc(NC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2s1 6602240 SYGZSBNZWSYUNJ-UHFFFAOYSA-N 394.500 4.487 0 40 GIAB COC(=O)c1ccc2oc(SCC(=O)c3ccc4c(c3)CCCC4)nc2c1 4788936 NLSFVAQLUHGENQ-UHFFFAOYSA-N 381.453 4.468 0 40 GIAB CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1c(C)cc(C)cc1C 6759968 WBJPMMUOVRKKAU-UHFFFAOYSA-N 399.516 4.181 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 4816658 MTCXPUQPANTJAX-RTBURBONSA-N 378.863 4.409 0 40 GIAB CCc1cccc(CC)c1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 4807145 XHRGFAVEAQSQBL-UHFFFAOYSA-N 394.496 4.112 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(OC)c1 6968666 GVVGPROIQWSULC-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB COc1cc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)c(OC)cc1Cl 27976917 BIXDPYFXFQLWDF-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2cnn(-c3ccccc3)n2)c1 7735738 RZFWUJHXVBCVLL-UHFFFAOYSA-N 397.438 4.080 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 7903960 FRMIUIRTHYGWOJ-FZKQIMNGSA-N 382.533 4.165 0 40 GIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1cccc(Cl)c1 7910252 FOWNVCYYABTHPV-KRWDZBQOSA-N 385.920 4.403 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 8161088 IDOYLYYTJZOMGK-RHSMWYFYSA-N 375.852 4.304 0 40 GIAB CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccc(OC)c1 9209835 KOKZBZWWSDOTRF-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB COc1ccc(CCC(=O)NCCCc2ccc(OC(C)C)cc2)cc1OC 22517665 GGRNIPAFKZBUFM-UHFFFAOYSA-N 385.504 4.173 0 40 GIAB Cc1ccccc1CNC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 8367264 PAQLKLMOPPTEHD-UHFFFAOYSA-N 384.435 4.034 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 8395340 ARUMYUWLGIWRSA-PXNSSMCTSA-N 384.520 4.298 0 40 GIAB C[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nccn1-c1ccccc1 84651578 SWZPDECOEZECGY-CYBMUJFWSA-N 396.390 4.306 0 40 GIAB COc1cccc(-c2noc(COC(=O)c3ccc4[nH]c(C)c(C)c4c3)n2)c1 9551750 YHYCDKQQZIMSMB-UHFFFAOYSA-N 377.400 4.200 0 40 GIAB Cn1cc(-c2ncc(C(=O)N[C@@H]3C[C@H]3c3cccc(Cl)c3Cl)s2)cn1 71899824 KDTHCXCIKDCMPB-WCQYABFASA-N 393.299 4.136 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccccc4)c[nH]3)C2)s1 72284600 MKGXGBRSKWXIBC-INIZCTEOSA-N 387.530 4.015 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccc1O 409412118 RSBNXHDCNGDCRQ-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2ccccc2c1)c1ccccc1 408627502 NDYNIESHAAKHIH-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)NCCCCc2ccccc2)CC1=O 408708892 VCDZKUJZJDEDCT-GOSISDBHSA-N 384.907 4.140 0 40 GIAB O=C(c1ccco1)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC3CC3)c12 306136298 PPDNJAJVTUXVGI-UHFFFAOYSA-N 389.455 4.077 0 40 GIAB Cc1ccc(-c2cnc3nnc(C4CCN(Cc5ccccc5)CC4)n3c2)cc1 306143817 YNJDQNPNCNEVIT-UHFFFAOYSA-N 383.499 4.479 0 40 GIAB c1csc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2cnccn2)c1 72338741 IVHVREMGRKZPFF-UHFFFAOYSA-N 389.440 4.003 0 40 GIAB CC(C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 36612457 LIGURJCRXRVHTO-UHFFFAOYSA-N 376.909 4.466 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349460 HVUOOIKRJBCHKA-SFHVURJKSA-N 375.447 4.231 0 40 GIAB Cn1ncc2c1C[C@@H](c1nc(C3(c4cccc(C(F)(F)F)c4)CC3)no1)CC2 564290360 OJUCBYNKOTXXRI-LBPRGKRZSA-N 388.393 4.174 0 40 GIAB CCNC(=O)COc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)cc1 40104821 NVQYNVZSHAEFTP-AWEZNQCLSA-N 389.883 4.080 0 40 GIAB COc1cc(Br)c2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1 45920554 ARYUFECQKMZBGX-UHFFFAOYSA-N 385.221 4.155 0 40 GIAB CCSc1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl 222523115 PPUDGOFALIBFDR-UHFFFAOYSA-N 398.937 4.100 0 40 GIAB O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1Br)c1ccco1 226287607 HQWXVGVDAJXNPB-UHFFFAOYSA-N 397.228 4.455 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CSCc1ccccc1F 222711893 XGMVLIDRTRPNCP-SFHVURJKSA-N 389.492 4.486 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 224678127 DGSBSVMWRCGGKO-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CNC(=O)c2cccs2)cc1 40128022 LENSLJXCERHTGS-UHFFFAOYSA-N 394.540 4.377 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1cccc(C)c1)S(C)(=O)=O 220508210 ZBKZDJCOKWKKIE-FQEVSTJZSA-N 388.533 4.302 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCc1ccccc1CN1CCCCC1 224840656 PWGCSKWPMUKBDC-NRFANRHFSA-N 396.531 4.155 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1onc(-c2ccc(F)cc2)c1C(=O)O 96296969 PILCHRWDODXNJL-SNVBAGLBSA-N 388.782 4.323 0 40 GIAB biogenic,in-vitro CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1O 260784049 URJXNLZKVXVIKL-ZTFRIQLXSA-N 389.908 4.429 0 40 GIAB CC1CCN(C(=S)SCC(=O)N[C@H]2CCSc3c(F)cccc32)CC1 57665919 XUZXTTVJGIMBFK-HNNXBMFYSA-N 398.594 4.229 0 40 GIAB CC(=O)OCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 5226886 LGXCVDCRXUSHST-VWNSJIEDSA-N 390.520 4.073 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C 5558695 DOBBMSCAEYNRPI-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCN(CC)CCOC(=O)[C@@H](C)c1cccc2c(=O)cc(-c3ccccc3)oc12 5807617 GXPADXQOJKKKOW-KRWDZBQOSA-N 393.483 4.449 0 40 GIAB O[C@@H](CN1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1 12292443 XLBULTZRKIGZDU-SFHVURJKSA-N 399.840 4.376 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)c(C)c1 14037441 ZGYQNURCRXDWCL-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=C(CC1CCCC1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccn2)C1 19401603 HSJBNFIRQNEHMC-RDPSFJRHSA-N 392.547 4.126 0 40 GIAB CCOC(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2csc(C)c2)CC1 12186640 TVQCIVPTBCKVNK-UHFFFAOYSA-N 392.908 4.301 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)Cc1c(Cl)cccc1Cl 3239193 MICXXMRFHSJCNP-UHFFFAOYSA-N 382.243 4.117 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1cnc2ccccc2n1 30013274 ZJFMBNBWYLXTNU-UHFFFAOYSA-N 383.455 4.421 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1 31533567 HGFOTSFTHLHYPW-UHFFFAOYSA-N 388.471 4.487 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)c1OC 4120306 RWICOTQOABEXIU-UHFFFAOYSA-N 384.501 4.066 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(C)c(F)c3)c2=O)c1 4484257 YAIBFWNOMKOMFU-UHFFFAOYSA-N 397.475 4.028 0 40 GIAB CCc1nnsc1C(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 4941911 LMCSGWGUQIYAFX-UHFFFAOYSA-N 392.440 4.351 0 40 GIAB CCn1c(-c2ccccc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 6356731 OBCJXLIKIOVLKA-FCQUAONHSA-N 390.512 4.267 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccccc2)cc1 44086030 FWXRHFCDUOVKIX-UHFFFAOYSA-N 381.501 4.165 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c1 4029916 VCNRGLNHTJJNCG-XFNOLROGSA-N 390.483 4.051 0 40 GIAB biogenic Cc1ccc(C)c(NC(=O)[C@@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c1 13578908 JDNRKWXXJRKAAP-SFHVURJKSA-N 389.484 4.442 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 40040460 FDPGDHGJQVODHG-QGZVFWFLSA-N 392.484 4.494 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(Br)cc1F 32029079 MKMZSFZEMXOOBS-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c(OC)c1 20991434 BLZWNJDBBVHJSO-CQSZACIVSA-N 385.460 4.185 0 40 GIAB O=c1[nH]c(CN2CCc3sccc3C2)nc2scc(-c3ccc(F)cc3)c12 32879824 OGKZDFRENILGEC-UHFFFAOYSA-N 397.500 4.411 0 40 GIAB C[C@@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ncc(Cl)cc1Cl 2640835 XSYINJKEWWFTOI-SNVBAGLBSA-N 390.226 4.121 0 40 GIAB CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 797302 ATHGHWNQCMVYNP-UHFFFAOYSA-N 387.391 4.456 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cccc(C(F)(F)F)c1 869816 ROQBCBUYBZYSMX-UHFFFAOYSA-N 377.288 4.048 0 40 GIAB COc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O 1354086 XHZZMNTTZRYNDY-UHFFFAOYSA-N 383.835 4.203 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 1664915 JKIKZSHRKOYNIU-UHFFFAOYSA-N 389.883 4.483 0 40 GIAB COc1ccc2c(COC(=O)c3ccc(-c4cccnc4)s3)cc(=O)oc2c1 79112741 PJTYRXDLEPULAK-UHFFFAOYSA-N 393.420 4.282 0 40 GIAB Cc1nn(C)cc1[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCCC1 79476864 HNUQQSSADDDITK-QGZVFWFLSA-N 389.525 4.340 0 40 GIAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(F)c1 6045182 WODNCQAAXWCRRV-UHFFFAOYSA-N 377.872 4.206 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O 6629562 IYWIPHPSWNJJOI-XNTDXEJSSA-N 385.401 4.228 0 40 GIAB COc1ccccc1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 7279494 BSEKTIHIFQDVDR-UHFFFAOYSA-N 378.394 4.495 0 40 GIAB O=C(COc1cccc(-c2noc(-c3ccccc3)n2)c1)NCc1ccccc1 33327238 PATMJMVTAHPOKC-UHFFFAOYSA-N 385.423 4.099 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1S(=O)(=O)Nc1ccccc1F 23079017 IVINBOHHLMNAKQ-OAHLLOKOSA-N 388.464 4.230 0 40 GIAB O[C@@H](COCc1ccccc1)Cn1c(NCc2ccccc2)nc2ccccc21 12546303 XRXCSYZVXIGYAR-OAQYLSRUSA-N 387.483 4.226 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)CCC(=O)c1ccc2c(c1)CCC2 24183072 KGWNTVDWMAPATE-UHFFFAOYSA-N 392.543 4.296 0 40 GIAB O=C(CCOc1cccc(F)c1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24565635 QVOSATHOFBDFEL-OAQYLSRUSA-N 393.462 4.033 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccc(F)c2)C[C@H](c2ccccc2O)C1 102594116 SXYPOPWLDMQMRN-RNODOKPDSA-N 376.391 4.188 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 3216411 SXCSAJMSVIVFFY-UHFFFAOYSA-N 389.451 4.477 0 40 GIAB O=C(NCC1(c2cccc(F)c2)CCOCC1)c1csc(-c2ccco2)n1 55451959 BNQQKJHZPACSTB-UHFFFAOYSA-N 386.448 4.020 0 40 GIAB O=c1c2c(OCC(F)(F)F)cc([N+](=O)[O-])cc2sn1-c1cccc(F)c1 1442059 LJSBHUJAKNLXKX-UHFFFAOYSA-N 388.298 4.041 0 40 GIAB CC(C)Sc1ccccc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 52754506 KWIBYBWJDVEPEY-AWEZNQCLSA-N 377.531 4.082 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCc2ccccc2Cl)cc1 26310970 UMPQGCMJQFERCG-OAHLLOKOSA-N 380.941 4.221 0 40 GIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1cccc2ccccc12 23015965 XFKRPIJAGBTIAM-OAHLLOKOSA-N 382.485 4.468 0 40 GIAB Cc1ccc2cc(C(=O)NCc3ccc(N4CCC(C)CC4)nc3)c(C)nc2c1 48290383 HAGWHAPDIUMEEZ-UHFFFAOYSA-N 388.515 4.413 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Cl)cc1 3346964 UBIBWORJPWPLEO-UHFFFAOYSA-N 380.831 4.172 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)NC(c1ccccc1)c1ccccc1 3345133 DCFHSQMHMYDLRS-UHFFFAOYSA-N 386.451 4.281 0 40 GIAB Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)cc1 24606465 COQZNLUNBKYJSX-NTEUORMPSA-N 388.208 4.145 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1Cl 10138472 RXWVXPCGKHTTAB-HXUWFJFHSA-N 387.911 4.111 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(F)ccc3Cl)n[nH]2)c(OC)c1 57413010 IRYVTMFPKZFCAX-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB CCN(c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1)C(C)C 3317979 DHBJXHQJJIUZAD-UHFFFAOYSA-N 391.471 4.265 0 40 GIAB CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=S 2146561 OSKBQLCUYSVAAB-ICSRJNTNSA-N 375.497 4.021 0 40 GIAB biogenic CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3)C(=S)N12 2140129 MVQQRGBWMFATAM-QUCCMNQESA-N 375.497 4.423 0 40 GIAB biogenic O=S(=O)(Nc1ccc(-n2cnc3ccccc32)cc1)c1c(F)cccc1F 58343701 CLLDNVPYIHPOAR-UHFFFAOYSA-N 385.395 4.105 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N1CCCc2ccc(F)cc21 58356268 WBGOXEQTAFKMKV-UHFFFAOYSA-N 381.426 4.289 0 40 GIAB CC(C)Oc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 12784203 STSBCXZACXUWFA-QGZVFWFLSA-N 390.483 4.234 0 40 GIAB Cc1ccc(C)c(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1 2253359 AQQIWJJYXUTWFO-UHFFFAOYSA-N 399.498 4.445 0 40 GIAB C[C@@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(F)c(Cl)c1 10842145 CLRHDGKLRPQSGQ-LLVKDONJSA-N 375.831 4.267 0 40 GIAB COc1ccccc1NC(=O)c1cc(C)nc2c1c(C)nn2Cc1ccccc1 36616307 XZYKFLLADCDZRP-UHFFFAOYSA-N 386.455 4.357 0 40 GIAB CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)cc1 2420400 UJKCBGFILQRGNP-NRFANRHFSA-N 390.483 4.023 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)n1 2400173 GQDCQLWYSURZLD-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB CCn1nc(NC(=O)c2ccc(OC)c(OC)c2)c2cc3ccc(C)cc3nc21 2454254 BJCFSLJMULVHJH-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB O=C1COc2cc(NC(=O)N3CCC[C@H]3c3ccsc3)c(Cl)cc2N1 46007617 DTHSGUASOPKFIH-AWEZNQCLSA-N 377.853 4.101 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)Cc2ccccc2)cc1 4062170 LFUYJNLFZAVYRI-XWGVYQGASA-N 379.500 4.133 0 40 GIAB biogenic CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1 8707582 YHYBVEFEVUFLLO-UHFFFAOYSA-N 394.496 4.293 0 40 GIAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(C)cc1OC 409032471 CEGZVOGSJSLHLC-ATVHPVEESA-N 382.485 4.007 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CSc2ncnc3sc4c(c23)CCC4)[C@@H]1C 5212777 UTVGMOZNWCSKQH-BZPMIXESSA-N 375.563 4.213 0 40 GIAB COc1ccc(CN[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 14253319 UYXJVLSXUHWNGJ-NSHDSACASA-N 383.275 4.127 0 40 GIAB CSc1nc2ccc(NC(=O)C[C@@H](NC(C)=O)c3ccccc3)cc2s1 6510399 CWBQTAZIGGOKJK-MRXNPFEDSA-N 385.514 4.224 0 40 GIAB CCOC(=O)C1=C(NC(=O)c2cccc(C)c2C)Nc2ccccc2N=C1C 6570064 YKZGGTPAAPUCOC-UHFFFAOYSA-N 377.444 4.026 0 40 GIAB COc1ccc(CC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1 6661616 UTYZTXIIEJYSRM-UHFFFAOYSA-N 399.878 4.378 0 40 GIAB CN(Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)Nc1ccc(Cl)cc1 9053097 FRQVFAMUSDMJGN-UHFFFAOYSA-N 381.863 4.265 0 40 GIAB CN1C(=O)N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 4710881 XDTUMUPJUDJGRR-FYJGNVAPSA-N 381.435 4.365 0 40 GIAB COc1ccccc1/C=C/c1nn2c(-c3ccc(N(C)C)cc3)nnc2s1 6719378 PYPIGGPDASDSKW-JLHYYAGUSA-N 377.473 4.098 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1[nH]c2c(c1C)C(=O)CCC2 61073672 CJPRYVONEOZUCQ-UHFFFAOYSA-N 397.862 4.347 0 40 GIAB Cc1ccc(Cn2cc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)cn2)cc1 28230353 OCFJGHFELFTBGU-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB CN(Cc1ccccc1F)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 7738742 FTPURVFTINZHMI-UHFFFAOYSA-N 388.240 4.251 0 40 GIAB O=C(O[C@@H]1CCOC1=O)c1ccccc1OCc1ccc(Cl)cc1Cl 7792394 HIMRKPWCMBHPLO-MRXNPFEDSA-N 381.211 4.045 0 40 GIAB CC1(C)[C@H](c2ccccc2)C[C@H]1NCc1cccc(NC(=O)[C@@H]2CCCO2)c1 96009166 NQTRESXYLUTSBX-FDFHNCONSA-N 378.516 4.476 0 40 GIAB COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccs1 23583731 DEGGCYUTKZPGBV-UHFFFAOYSA-N 397.412 4.330 0 40 GIAB CC[C@H](N[C@@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1 16694704 RQIAEPNVPJIDDN-LRDDRELGSA-N 386.293 4.488 0 40 GIAB O=C(Cn1nc(-c2cccnc2)oc1=S)Nc1c(Cl)cccc1Cl 16768769 ZKZVIDGUPCFUED-UHFFFAOYSA-N 381.244 4.213 0 40 GIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1 16750086 JSXONHLTVLAABH-FQEVSTJZSA-N 391.467 4.282 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2ccccc2SC)sc(C)c1C 9368061 QFNWVAIDDUYIRN-UHFFFAOYSA-N 378.519 4.314 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)N1CCC(c2nc3ccccc3o2)CC1 27663409 NFEHQMAOWJBBLT-HNNXBMFYSA-N 380.444 4.010 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)N1CCc2[nH]c3ccccc3c2C1 9956090 ATFLGAYAKUMEPI-UHFFFAOYSA-N 375.255 4.438 0 40 GIAB O=C(Nc1nc(-c2ccccc2)ns1)N1CCC([C@H](O)c2ccccc2)CC1 89851370 GHCAJGPIKXBCRV-GOSISDBHSA-N 394.500 4.183 0 40 GIAB C[C@@H]1CCc2c(sc(NS(=O)(=O)c3ccccc3Cl)c2C(=O)O)C1 36624730 PYFUNXZZYABXFL-SECBINFHSA-N 385.894 4.025 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843226 IZFXQPBYTSUOOM-GOSISDBHSA-N 380.463 4.195 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2cccc(F)c2)C1 72358479 XNKTUIUYFOQGDD-QGZVFWFLSA-N 379.410 4.442 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)COc3cccc4ccccc34)cc2)CC1 218916974 WCGLYPBNBRXWQC-UHFFFAOYSA-N 390.483 4.330 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 138242339 JKLDVYIWPIDKOG-UHFFFAOYSA-N 377.444 4.141 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 225556205 OOCCYUDVECCUFI-KNQAVFIVSA-N 396.531 4.096 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224196125 YFRBNTBAJRWPQB-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225117062 LYWIDDFIDRIVJX-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB O=C(Nc1cccc(Br)c1)c1snnc1-c1ccc(F)cc1 225778330 TYASQKNXDDQCNO-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224685969 YBUAUQXBWPBWJU-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1C 224895858 AXRDOCOSAQAEJG-UHFFFAOYSA-N 375.368 4.011 0 40 GIAB CN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3)cc2c1)S(C)(=O)=O 46058036 DTKZTNCEJDBDFK-UHFFFAOYSA-N 394.905 4.203 0 40 GIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 222913727 VSVXHJGIDWGSOT-WOJBJXKFSA-N 380.517 4.153 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(F)c2)c2ccccc2O1 223548831 MBWPWKRWYGLTAE-KRWDZBQOSA-N 393.480 4.195 0 40 GIAB CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)o2)cc1 49170199 OZPHXRIGGKUSDG-INIZCTEOSA-N 384.430 4.070 0 40 GIAB biogenic,in-vitro CCS(=O)(=O)c1ccc(CC(=O)N2Cc3ccccc3-c3ccccc32)cc1 584906684 OCPODGVWTYISNN-UHFFFAOYSA-N 391.492 4.237 0 40 GIAB CCN(c1ccccc1)c1ccc(CNC(=O)N2C[C@@H](C)[C@@](C)(CO)C2)cc1 664228240 MRGMJRQDEZPAMD-WZONZLPQSA-N 381.520 4.005 0 40 GIAB CCc1ccc(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cc1 1615154628 IBADTQQQBNIWNZ-XMMPIXPASA-N 396.506 4.176 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@H]3C2=O)cc1 5215534 NTWYOLBMNRGCRN-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB CCN(CC)CCn1nc(Cc2ccc(OC(C)C)cc2)c2ccccc2c1=O 5469650 ZZMIIPADNVKBIR-UHFFFAOYSA-N 393.531 4.116 0 40 GIAB COc1cc(OC)c(C2=CCN(c3ncnc4ccsc34)CC2)c(OC)c1 11005927 QQBLRCWQUIHWQF-UHFFFAOYSA-N 383.473 4.011 0 40 GIAB C[C@H](O)CN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCO2 12185649 KVHANYNAKMMDJV-SFHVURJKSA-N 375.468 4.465 0 40 GIAB COc1cc(C)c(CNC(=O)c2c(-c3ccncc3)noc2C)cc1C(C)C 12193780 WELPORZXTLDVAY-UHFFFAOYSA-N 379.460 4.415 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nccs1 16641229 UZAGYPIFAVOXTJ-CYBMUJFWSA-N 386.304 4.233 0 40 GIAB NC(=O)c1ccc(COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 16815641 YAPMAECIBGZXJN-UHFFFAOYSA-N 389.329 4.421 0 40 GIAB CC(C)CC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19446204 BVUKSHZZQHALPI-VWLOTQADSA-N 392.543 4.249 0 40 GIAB O=C(Cc1ccccc1)N1CCC(CC(=O)N2CCC3(CCCCC3)C2)CC1 19748164 IEENKFAIJAJTHV-UHFFFAOYSA-N 382.548 4.041 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2c(N)cccc2Cl)c(Br)c1 226359475 AAQRYANYEKQVRT-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB Cc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)C2CC2)cc1 19210330 VICZVUMBJFIVDQ-WXFUMESZSA-N 392.518 4.361 0 40 GIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)C3CCN(C)CC3)no2)cc1 19715094 WAIPILSVYXFBII-UHFFFAOYSA-N 389.499 4.387 0 40 GIAB COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 29039034 QLRRIESOGZTMDR-UHFFFAOYSA-N 375.428 4.044 0 40 GIAB in-vitro CC(C)Cn1c(SC[C@@H]2CCCO2)nc2ccc(Br)cc2c1=O 11563298 WAYGBROEHVSAQA-ZDUSSCGKSA-N 397.338 4.086 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc(I)c2)cc1 12777527 NUKBJJQPQGNZLG-GFCCVEGCSA-N 381.213 4.006 0 40 GIAB CC[C@H](C(=O)N1CCC[C@@](O)(COc2ccc(F)cc2)CC1)c1ccccc1 2037912654 TUKZFXVVNFAQLS-GMAHTHKFSA-N 385.479 4.142 0 40 GIAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(Cl)c(Cl)c1 5139343 HTZDRUSVERIMHJ-UHFFFAOYSA-N 389.217 4.076 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1 9037606 RUKJMCFHEKAYAC-UHFFFAOYSA-N 378.472 4.021 0 40 GIAB O=C(CCc1ccccc1)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2 9038456 AYPOYFOJZNBQKJ-UHFFFAOYSA-N 384.479 4.456 0 40 GIAB Cc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCCC3)c(O)n2n1 22625964 KVMUUOZITCRBHF-ZDUSSCGKSA-N 383.304 4.297 0 40 GIAB O=C(NC[C@@H](c1ccsc1)n1cccn1)Nc1ccccc1C(F)(F)F 575614177 OYCVYWVNFCKGLP-HNNXBMFYSA-N 380.395 4.375 0 40 GIAB Cc1cc(CN2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)on1 40096477 KJVDWZQOGHYFOH-UHFFFAOYSA-N 392.459 4.125 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 40104253 HNDASSGTZQXNDQ-UHFFFAOYSA-N 377.897 4.348 0 40 GIAB COc1cccc([C@H]2CC(=O)Nc3n[nH]cc32)c1OCc1cccc(Cl)c1 20732080 BHRORKCUKDOAPY-OAHLLOKOSA-N 383.835 4.125 0 40 GIAB Cc1nc(C)c(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)s1 21398717 OGGAIRJSRKRJTN-UHFFFAOYSA-N 396.428 4.130 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)NC[C@@H](c1cccc(F)c1)N(C)C 32729829 BZQOXAKAFWGBQK-QFIPXVFZSA-N 377.463 4.229 0 40 GIAB CCN(CCC(=O)Nc1ccc(Cl)cc1F)Cc1ccc(OC)c(F)c1 32870845 GTURZXWLLDWTQW-UHFFFAOYSA-N 382.838 4.478 0 40 GIAB CCOC(=O)c1cccc(NC(=O)CSc2nc(CC)nc3ccccc23)c1 1332524 AWPNPZRAXJYLLP-UHFFFAOYSA-N 395.484 4.100 0 40 GIAB CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OC1CCCCCCC1 1456969 WMKHBKQDIADBTG-HXUWFJFHSA-N 386.492 4.369 0 40 GIAB CCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O 2079005 YZDSUUBISWQRMQ-UHFFFAOYSA-N 381.428 4.233 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(C)=O)nn21 2416142 CFFGGGXDFXBYLT-SJORKVTESA-N 397.866 4.045 0 40 GIAB COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(Cl)ccc3OC)noc1-2 2466056 PUMWJOZRCBVKDQ-UHFFFAOYSA-N 384.819 4.363 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1 2655845 DRJKWNVFDXDCLZ-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB Cc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)nc1 2785795 AXCSQQPAARRWRX-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N(CC)CC)cc1 3238923 XKEFIKDNAPSVHP-UHFFFAOYSA-N 382.504 4.453 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1C 3306341 MVQFILYXRDXEJC-UHFFFAOYSA-N 390.439 4.297 0 40 GIAB CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1 3341506 MKGRDJPKHVCCPB-UHFFFAOYSA-N 377.473 4.206 0 40 GIAB CCCCn1c(SCC(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O 3352385 DNFVRODSUWMSAA-UHFFFAOYSA-N 388.439 4.450 0 40 GIAB CCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1C 3544757 JOXBQXWEFUQDFT-MRXNPFEDSA-N 388.467 4.240 0 40 GIAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc2c(c1)OCO2 3621940 WBWOYKFDTJIVQH-UHFFFAOYSA-N 389.816 4.079 0 40 GIAB O=C(c1ccccc1Br)N1CCN=C1SCc1ccccc1F 4120532 PZWRBPZQXSIYSY-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB Cc1nc(SCc2nc(N)nc(Nc3ccccc3C)n2)c2ccccc2n1 4297918 IJRVBPIJRXNHFK-UHFFFAOYSA-N 389.488 4.050 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c2ccccc12 4593860 FQHCSADPWDQDRN-UHFFFAOYSA-N 381.457 4.306 0 40 GIAB COc1ccccc1N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1 4599383 QYXWYZJWEFSWLS-UHFFFAOYSA-N 386.495 4.254 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccoc1C 4860831 QTFUJLMEJFVMGK-UHFFFAOYSA-N 394.859 4.390 0 40 GIAB CCOC(=O)c1ccc2c(c1)nc(-c1cccc(Br)c1)c1nccn12 4864563 XDHUZSXADDUSNX-UHFFFAOYSA-N 396.244 4.489 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)c1 4899050 MIIQIGDVJVVLPG-VSKRKVRLSA-N 384.435 4.046 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)OC(C)(C)C)C1=O 5007737 HBUVJZZHJUEIKF-ZROIWOOFSA-N 397.880 4.117 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Oc2ccccc2)cc1 5322547 LYKSXKNTWLRHSE-UHFFFAOYSA-N 385.423 4.218 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc(C)c3OC)cc2Cl)CC1 5644274 PXPABQUQQQAOQQ-UHFFFAOYSA-N 387.911 4.051 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)CCC2 6375995 BFANQLGCGFLRPN-UHFFFAOYSA-N 376.456 4.161 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(C)c1 6858582 GUVNTVGJVFMYGY-UHFFFAOYSA-N 384.457 4.258 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(OC(C)C)cc3)CC2=O)cc1 6880982 PSUMDUVNWYHUOX-KRWDZBQOSA-N 396.487 4.254 0 40 GIAB COc1ccc([C@H]2C[C@H](c3cccc(Br)c3)Nc3ncnn32)cc1 6947642 QZUMUSTZTZNCHW-IAGOWNOFSA-N 385.265 4.196 0 40 GIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(F)cc1 7193627 BZLQWLOJFNUPNE-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccc(O)c3)=NN12 7596774 IYCODWXGLITROJ-IBGZPJMESA-N 383.879 4.011 0 40 GIAB C[C@]1(CCc2ccccc2)NC(=O)N(Cc2csc(-c3ccsc3)n2)C1=O 7645051 BMCIMXGHUVPQAH-HXUWFJFHSA-N 397.525 4.315 0 40 GIAB C[C@H](C(=O)c1ccc(Br)cc1)n1nc(-c2ccncc2)oc1=S 8534830 ZHQAAEFTNUNEGJ-SNVBAGLBSA-N 390.262 4.474 0 40 GIAB Cc1c(C(=O)O)sc2nc(/C(Cl)=C/c3ccc4ncccc4c3)[nH]c(=O)c12 8826473 GZCGHYJGSYKKCB-WQLSENKSSA-N 397.843 4.276 0 40 GIAB Cc1ccc2[nH]/c(=N/C(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)sc2c1 9090149 ZTYCOWNWKIARAC-UHFFFAOYSA-N 384.844 4.347 0 40 GIAB O=C(c1cccc(F)c1)N1CCC(Nc2cccc(Br)c2)CC1 9290966 ASXUNGHOONXJLK-UHFFFAOYSA-N 377.257 4.305 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1cccnc1Sc1ccccc1)c1ccccc1 9534848 SSEJCGMGLFMYNX-LJQANCHMSA-N 392.480 4.219 0 40 GIAB CCOc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OCC 9913324 WVDIUDRQWHLCET-UHFFFAOYSA-N 398.503 4.150 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1 9983293 QVSJHXRDNZSSQS-NYYWCZLTSA-N 383.875 4.483 0 40 GIAB O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10031913 NLCMYXZAMDZNEK-ZDUSSCGKSA-N 378.806 4.109 0 40 GIAB COc1cc(OC)c(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1OC 11071979 PRZKZPWVKJGMQC-UHFFFAOYSA-N 392.455 4.123 0 40 GIAB Cc1nc(-c2ccccc2)c(CC(=O)Nc2cc3c(cc2C)OCCO3)s1 12196333 IPNSDSJYCBZBID-UHFFFAOYSA-N 380.469 4.379 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 12406175 SGRODDPNECYVEE-GOSISDBHSA-N 396.487 4.025 0 40 GIAB O=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)C[C@H]1CN1CCCC1 12651002 RWSANADENYLJKX-GOTSBHOMSA-N 394.515 4.079 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(C(=O)NC4CC4)cc3)ccc2c1 12788907 XXLUCIPHLMOHGN-OAHLLOKOSA-N 388.467 4.483 0 40 GIAB O=C(CCn1nnc(-c2ccc(Cl)cc2)n1)Nc1c(Cl)cccc1Cl 12922876 MHHNIDHSNYGWHQ-UHFFFAOYSA-N 396.665 4.329 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1OCc1ccc(Cl)cc1 15544110 CSUWGFVVVWKNHA-UHFFFAOYSA-N 393.830 4.341 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)NCCc2ccccc2)o1 15881467 QQCPLYHJFSPBNM-UHFFFAOYSA-N 388.471 4.003 0 40 GIAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1 18100448 REJTXKYACPXPSZ-ISVJADKWSA-N 381.516 4.156 0 40 GIAB C[C@H]1CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 18241650 VSUVSGHYAZPWNA-SNHGZMDHSA-N 391.467 4.262 0 40 GIAB CC(C)CC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 19446660 WXOUJDFYQJEDSB-CVDCTZTESA-N 383.511 4.336 0 40 GIAB C[C@H](NC(=O)c1ccc(Oc2ncccn2)cc1)c1nc2ccccc2s1 19459892 UWMNRDNCIJKODH-ZDUSSCGKSA-N 376.441 4.370 0 40 GIAB COc1ccc2c(C)c(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)oc2c1 19565765 KLPCJOMXNBGUMG-LJQANCHMSA-N 393.418 4.142 0 40 GIAB O=C(c1ccccc1)N1CCC[C@@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 19703662 HHPOSLVSTNLABE-OAQYLSRUSA-N 379.435 4.148 0 40 GIAB O=C(O)c1cccc(CSc2nnc(-c3ccc(Br)cc3)o2)c1 19927932 UKQXLBMHUDMTJD-UHFFFAOYSA-N 391.246 4.490 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2 22616650 CIZIQMZISNHJDT-UHFFFAOYSA-N 376.865 4.344 0 40 GIAB O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22830484 SPXKHZJZSOVPHR-UHFFFAOYSA-N 388.433 4.152 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1Sc1ccccc1 22881523 HCOFXDLEXJMBOW-IYBDPMFKSA-N 384.501 4.179 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCn2cccc2[C@@H]1c1ccccc1 24831718 ZETURJUFRBNPAU-IBGZPJMESA-N 390.867 4.075 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccccc1N1CCCCC1 26370076 DJINUDYZVGHZJV-UHFFFAOYSA-N 376.460 4.298 0 40 GIAB Cc1cccc(OCC(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)c1C 28289320 YVSPXMMGFDWJOC-OAQYLSRUSA-N 382.548 4.399 0 40 GIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 32722108 IKQYSDWSNYVSPL-JYBNPQIESA-N 375.774 4.271 0 40 GIAB COc1ccc(CCNC(=O)c2cccc3c4c([nH]c23)CC[C@H](C)C4)cc1OC 32914046 LNMQCNJXAFCJNN-HNNXBMFYSA-N 392.499 4.282 0 40 GIAB COc1ccccc1Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 35288999 AHHTZPBDLJJXIJ-UHFFFAOYSA-N 396.443 4.012 0 40 GIAB CCOC(=O)[C@H]1CCCN(c2c(C(=O)c3ccccc3)cnc3ccccc23)C1 36058109 AEALXMXNXIICRD-SFHVURJKSA-N 388.467 4.245 0 40 GIAB COCc1nn2c(C)c(C(=O)Nc3ccccc3)cnc2c1-c1ccc(F)cc1 36125603 XPOSWSWUKWZVOB-UHFFFAOYSA-N 390.418 4.243 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@H](c3ccccc3)C(=O)N2[C@H]1c1ccccc1 36624800 AKVCMNUBPUVVJS-RBUKOAKNSA-N 392.480 4.251 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(C)nn3)c2)c(C)c1C 38670773 BSKYCTGWDDQSDW-UHFFFAOYSA-N 399.472 4.004 0 40 GIAB CCCn1c(NC(=O)c2ccc(OCc3nccn3C)cc2)nc2ccccc21 40119393 XIOKWGJINXPHLZ-UHFFFAOYSA-N 389.459 4.011 0 40 GIAB CNC(=O)COc1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1OC 40139834 SPAQBYVWTLPBAU-FPYGCLRLSA-N 382.847 4.192 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccccn1)c1ccc(-n2cc[nH]c2=S)cc1 47572643 QRGHZFHOJWKJJS-HXUWFJFHSA-N 386.480 4.449 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)N(C)Cc1cc(Br)cs1 52847901 RILCHGXLZMAIMN-GFCCVEGCSA-N 397.338 4.368 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)[C@@H](C)Sc2nncs2)cc1 55068822 VLWMBPAANVAVAG-CJNGLKHVSA-N 377.535 4.171 0 40 GIAB CCOc1cc(CNC(=O)c2cc(-c3ccccc3Cl)[nH]n2)ccc1OC 57413619 MENGYFMMRLCXMB-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB C[C@@H](C(=O)N1CCCc2ccccc21)N1CCO[C@H](c2ccc(Cl)cc2)C1 58010641 WZVOXNKCSNVASP-KKSFZXQISA-N 384.907 4.081 0 40 GIAB O=C(OCc1csc(-c2cccs2)n1)[C@H]1CSc2ccccc2O1 58154092 BRBLTBGNIGQSJB-CYBMUJFWSA-N 375.496 4.468 0 40 GIAB CCOc1ccc(C(=O)NC2(c3nc(CC)no3)CCCCC2)cc1OCC 65257840 ROMUVMCISXBZCR-UHFFFAOYSA-N 387.480 4.019 0 40 GIAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)Cc3ccccn3)CC2)n1 72349480 JEIJTMWEJGQALA-UHFFFAOYSA-N 385.511 4.325 0 40 GIAB CC(C)(C)OC(=O)[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1 84240864 OCPHSUHJCOIWBM-INIZCTEOSA-N 381.806 4.431 0 40 GIAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 85430311 XHUQXNTWLMMHPN-XMMPIXPASA-N 382.463 4.383 0 40 GIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cnc2n1CCCC2 89851070 CMSIEDVHWTXDLN-UHFFFAOYSA-N 397.482 4.002 0 40 GIAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)cc1 95479761 NVCXOYLJNXDSIQ-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB CC(C)c1ccc2c(c1)[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)C(=O)N2 96011926 VIDIRRRPTLEKFH-IBGZPJMESA-N 394.862 4.277 0 40 GIAB CC[C@](CNC(=O)c1cc(OC)ccc1Br)(OC)c1ccccc1 96123727 SZRYTTHZGPDXJM-LJQANCHMSA-N 392.293 4.139 0 40 GIAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 101124471 YJXWJCJQGVJCGK-NPMXOYFQSA-N 397.519 4.102 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 136695578 CIVSYQVFYIXPIB-SUMDDJOVSA-N 390.483 4.427 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222782593 MVZMWZULZBTPOB-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223062774 ZPBLPXXDJQYFGK-NRFANRHFSA-N 398.572 4.339 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223809362 XDHKLDOZHYRYFW-NRFANRHFSA-N 384.495 4.092 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1 224151335 WKQHYVIXSCQYDC-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB COc1ccc(C(=O)NCc2ccc(F)cc2)cc1COCc1ccccc1 224358235 BXWPULMGUVULBE-UHFFFAOYSA-N 379.431 4.481 0 40 GIAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225497178 HGSOYGFJSGYLNR-IBGZPJMESA-N 398.572 4.170 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3C[C@@H](C)C[C@H](C)C3)cc2)CCCCC1 225628547 QAQKEYIQBOVOMN-OALUTQOASA-N 388.552 4.331 0 40 GIAB O=C(NC[C@H](c1ccoc1)N1CCSCC1)Nc1ccccc1C(F)(F)F 253400014 KJADBCNMEADLEB-MRXNPFEDSA-N 399.438 4.210 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cccc(C)n3)o2)c1 257269060 MOKHFIZKOPXDPP-NRFANRHFSA-N 391.471 4.345 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)c1ccccc1 408551848 MXGOTRHSMSQYNC-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1Cl 408585387 GCNOVKBRSRISMK-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB CCC1CCC(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 408708930 VKVLPHVWJBIZQM-NPCAHTBFSA-N 382.426 4.143 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCc2ccc(C(C)C)cc2)c(Br)c1 408709866 YLNXPWKJJMFORV-UHFFFAOYSA-N 389.293 4.136 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2OC)cc1 408970123 BCEQUJVELKDOIV-UHFFFAOYSA-N 392.455 4.127 0 40 GIAB O=C1S[C@@H](Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 409162523 WJVSRIUMTMJSHX-HNNXBMFYSA-N 376.275 4.256 0 40 GIAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl 409235548 CDTKWEFDBZOEKU-CXUHLZMHSA-N 391.254 4.403 0 40 GIAB CCOC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1 500330455 ORLHREYZHKFAEA-CQSZACIVSA-N 381.350 4.133 0 40 GIAB CC1(CS(=O)(=O)NC[C@@H](NCc2ccccc2)c2ccco2)CCCCC1 510399600 ZIHUUFLKSZMMBP-LJQANCHMSA-N 390.549 4.000 0 40 GIAB O=C(O)COc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 580296923 SMNKHHJAJXMRFB-UHFFFAOYSA-N 375.424 4.188 0 40 GIAB CCN(C(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)[C@@H]1CCOC(C)(C)C1 585085381 ZTMKEHPFSWLOFW-MRXNPFEDSA-N 386.517 4.165 0 40 GIAB C[C@H](c1ccccc1)N1CCOC[C@@]2(CC(=O)N([C@H](C)c3ccccc3)C2)C1 585103579 DMRCQCJPAVDZMB-REHUZNOOSA-N 378.516 4.060 0 40 GIAB Cn1cc(-c2ncccc2CNC(=O)CCc2ccc(Cl)c(Cl)c2)cn1 585406250 GEWXYNDTCWXIIL-UHFFFAOYSA-N 389.286 4.038 0 40 GIAB CCOc1ccc([C@@H](COC)NC(=O)N2[C@H]3CC[C@H]2CC2(C3)CC2(F)F)cc1 606444751 HMTSPAGDJZICMD-XYJFISCASA-N 394.462 4.135 0 40 GIAB CCN1CCN(c2nccc(-c3cc4c(cc3C)[C@@H](C)CC(C)(C)N4)n2)CC1 618256853 MVAGJWMYDLLSQE-KRWDZBQOSA-N 379.552 4.292 0 40 GIAB COc1cccc(Sc2ccc(NC(=O)NCCCCn3ccnc3)nc2)c1 650350990 MZTGAJOCUNEBEZ-UHFFFAOYSA-N 397.504 4.040 0 40 GIAB CCOc1cc(C(=O)N2CCC3(CC2)CC3(F)F)cc(OCC)c1OCC 650599014 AARCFEKEHMMTOR-UHFFFAOYSA-N 383.435 4.144 0 40 GIAB O=C(N[C@H]1COc2c1ccc(Cl)c2Cl)N1CCC(c2ccon2)CC1 660765845 XXPSHMGKDMZBBT-AWEZNQCLSA-N 382.247 4.004 0 40 GIAB O=C(C1=Cc2ccccc2O[C@@H]1C(F)(F)F)N1CC(Cc2ccsc2)C1 1585587163 XCWXBFXZIJCCJP-KRWDZBQOSA-N 379.403 4.156 0 40 GIAB Cc1nccn1CCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615118789 DORIZBBYYZCRLT-SFTDATJTSA-N 398.526 4.159 0 40 GIAB O=C(NCC1(c2cccc(Cl)c2F)CCCC1)N1CCC(O)(C2CC2)CC1 1616044181 TYRRKXGZGQUYMB-UHFFFAOYSA-N 394.918 4.237 0 40 GIAB Cc1cccc(NCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 910488 LYQNCTWKVIHXMI-MXXWWZHRSA-N 394.474 4.257 0 40 GIAB O=C(Nc1ccc(C(=O)c2ccncc2)cc1)c1cccc(Br)c1 1440315 BKYBQACWKUMCNN-UHFFFAOYSA-N 381.229 4.327 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3ccc(Br)cc3)sc2c1 3196437 QPPZUNJKUCSQDQ-UHFFFAOYSA-N 391.246 4.098 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 6550660 LTATXNFLFSCBEX-FMIVXFBMSA-N 375.371 4.046 0 40 GIAB COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@H]23)cc1 6606396 DBNZSTWAWLVZQS-ZACQAIPSSA-N 395.505 4.169 0 40 GIAB O=C(c1cccs1)[C@@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1cccs1 54073051 CSELUCAFPBCIKL-UWJYYQICSA-N 383.538 4.402 0 40 GIAB COc1ccc(OC[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1 864188 CGJKZWCNKHETJC-JOCHJYFZSA-N 377.484 4.137 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@@H]2C1 8434403 WYZOAZDOIDZXAT-NHCUHLMSSA-N 388.467 4.401 0 40 GIAB COc1ccc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)cc1 23223442 YJZLIFZYWJYCFE-KRWDZBQOSA-N 382.441 4.351 0 40 GIAB CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 983819 KRJPCGDXFZRYNL-OYBNVQJLSA-N 383.275 4.353 0 40 GIAB O=C1N/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(Cl)cc1 1095583 QETFAUYWTBQHKG-OQLLNIDSSA-N 380.753 4.452 0 40 GIAB CCOC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 105811504 NYTYXTKKFZHOBW-OWBHPGMISA-N 377.396 4.035 0 40 GIAB COc1cccc(CN2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)c1 55393840 USEJOAHANBKSHG-UHFFFAOYSA-N 377.440 4.033 0 40 GIAB O=C(N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ccc(COc2ccccc2)o1 12551694 ZFNLMJUSVYYPHO-FQEVSTJZSA-N 387.439 4.296 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N(C)[C@@H](C)c3cc4ccccc4o3)CC2=O)c1 26142160 POKKNWQVSYKVIY-RDJZCZTQSA-N 392.455 4.014 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C 3296124 SMXHSAHIAZTKNC-NSHDSACASA-N 399.274 4.054 0 40 GIAB Cc1csc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3)no2)n1 21524661 DFMMGSRNTYZSAP-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB COCCn1cnn(CNC2(c3ccc(Cl)cc3)CCCCC2)c1=S 58161894 LYVZJUBUVBQNNM-UHFFFAOYSA-N 380.945 4.121 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 100426543 ZAFZQHJLNJRFKO-WOJBJXKFSA-N 399.441 4.312 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100806680 GFUQQOVSQZRWCR-HUYGQZFBSA-N 397.519 4.182 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 27848484 IRXJJVKTZPQLNO-TZMCWYRMSA-N 385.361 4.046 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 23389193 LTMBDCPPMXNQGB-UHFFFAOYSA-N 379.416 4.160 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)c1cc2occc2n1Cc1ccccc1F 36357609 PSNWWSNRKXJBPU-UHFFFAOYSA-N 388.402 4.228 0 40 GIAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F 10806657 GWGZSZZODNGGOD-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB CCCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc21 20636567 HDCCNIJEZHBGDA-DEOSSOPVSA-N 383.451 4.369 0 40 GIAB CCCc1n[nH]c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1 21726773 HRAXYJOHTVYDLJ-UHFFFAOYSA-N 383.502 4.015 0 40 GIAB COc1ccccc1CN(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12756822 PMUVYWLYNZOUHV-UHFFFAOYSA-N 391.496 4.292 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(Br)ccc1F)c1ccccc1 29192776 UEMDDXHXESYRAW-SFHVURJKSA-N 393.300 4.401 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(-n2cccn2)cc1 28243249 TXCKLQPFGIPZRK-UHFFFAOYSA-N 385.471 4.246 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc(F)c(F)cc2Cl)N2CCCC2)cc1 3534367 HRKGGEMIEGRECN-LJQANCHMSA-N 394.849 4.194 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)NCCSc2ccc(C)c(C)c2)c1 12985157 BVIDPIZJRGWHHE-MRXNPFEDSA-N 385.533 4.414 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)c(Br)c1 3633317 AJXBNFSHSCYTFE-UHFFFAOYSA-N 377.282 4.095 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(C(C)=O)s1)c1ccccc1Cl 13022123 JXMYRKPUVQQNBU-INIZCTEOSA-N 378.925 4.417 0 40 GIAB Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1 18127329 DIVSEVVHTAMUHI-UHFFFAOYSA-N 380.502 4.408 0 40 GIAB aggregator O=C(N1CCN(Cc2c(F)cccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2 18122606 PIGZAPUOMGPRNP-UHFFFAOYSA-N 390.930 4.340 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2nc3ccccc3s2)C1=O 4477419 RHVJQWMEXXEADN-QFIPXVFZSA-N 387.464 4.417 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3ccco3)[C@H]2c2cccs2)cc1 14057715 VJEPMLMUZHCVFS-RXVVDRJESA-N 394.496 4.402 0 40 GIAB Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccc(N2CCOC2=O)cc1 92645939 OYWIODHUZORNKH-UHFFFAOYSA-N 396.834 4.043 0 40 GIAB c1ccc(-c2nnn(CN3CCc4sccc4[C@H]3c3cccs3)n2)cc1 14245702 KQCVLQADUKTDBS-SFHVURJKSA-N 379.514 4.068 0 40 GIAB COc1cc(C2SCCS2)ccc1OC(=O)COc1ccccc1C 6590361 HGXYQNYXSJOEEO-UHFFFAOYSA-N 376.499 4.467 0 40 GIAB COc1ccc(-c2noc(CCCCc3nc4ccccc4[nH]3)n2)cc1OC 8992543 ZPBLRYLTKNQNDB-UHFFFAOYSA-N 378.432 4.196 0 40 GIAB Cc1ccc(CN(C)C(=O)COc2ccc(Br)cc2Cl)cc1 20108102 LROYKYFANOJJDZ-UHFFFAOYSA-N 382.685 4.448 0 40 GIAB Cc1ccc(C)c(OCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 6832177 XWMFECUXMPCCGA-UHFFFAOYSA-N 388.895 4.201 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCOC3=O)n2[C@@H]2CCCC[C@H]2C)cc1 5950745 ZOBNSPKFYNWIGU-KBRIMQKVSA-N 387.505 4.113 0 40 GIAB CCc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 7123298 XCEXRYMRICTLBV-UHFFFAOYSA-N 396.527 4.481 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1c(Cl)cccc1Cl 7293615 HLUPNEISKPIYSR-LLVKDONJSA-N 379.243 4.136 0 40 GIAB O=C(CNc1ccccc1OC(F)F)Nc1ccc(N2CCCCC2)cc1 29901811 JKPCOTRUNPQLFP-UHFFFAOYSA-N 375.419 4.329 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@@H]1COc2ccccc2O1 7596915 DMVKFGBHHDEACC-NRFANRHFSA-N 395.480 4.126 0 40 GIAB Cc1ccc(-n2nnnc2SCc2cc(Cl)c3c(c2)OCCCO3)cc1 7586028 ANNBRLKDZFXPEY-UHFFFAOYSA-N 388.880 4.078 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(COc2ccccc2)cc1)Cc1ccccc1 7988284 OHWLOKPGVGZFQO-HSZRJFAPSA-N 388.511 4.168 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1cccs1 7947241 PBYPSCNIVSYRIH-LJQANCHMSA-N 383.494 4.369 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)c(C)s2)c1 19796597 QJTOKACOGKXEER-LBPRGKRZSA-N 393.468 4.399 0 40 GIAB Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)NCc1cn2ccsc2n1 93927612 BXDKWQHQRZUADZ-UHFFFAOYSA-N 396.541 4.417 0 40 GIAB C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(Cc2cccs2)CC1 96983481 CZGRUGKJPKNWPS-CQSZACIVSA-N 376.476 4.372 0 40 GIAB Fc1ccc2nc(CN3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)oc2c1 95993128 UILYVZBGUXNWOQ-HNNXBMFYSA-N 377.423 4.132 0 40 GIAB CC(C)Nc1ncccc1C(=O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 95962393 ZBJWEZPBCAAXQD-IBGZPJMESA-N 387.911 4.141 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccccc1N1CCCC1=O 24871663 FQIAMELCNIQFSU-UHFFFAOYSA-N 399.516 4.420 0 40 GIAB O=C(COCC(F)(F)F)N(c1ccccc1)c1ncccc1Br 89845581 VKSRZWVLDFQLDV-UHFFFAOYSA-N 389.171 4.088 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1sc(-c2cccc(F)c2)nc1C 61717990 UXYDMUXETUJAFR-UHFFFAOYSA-N 399.447 4.477 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28238273 LKFYQIQPLFGPJS-SNVBAGLBSA-N 375.778 4.380 0 40 GIAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)NCCC1=CCCCC1 20895053 TYWIDZAFJZEOGC-ZDUSSCGKSA-N 386.546 4.431 0 40 GIAB Cn1cnnc1[C@@H]1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)C1 31653395 IZXDODVCRRVWJS-CQSZACIVSA-N 394.479 4.010 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 30946073 UIXVSMGUANHGQP-LJQANCHMSA-N 386.923 4.219 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1 216033274 NSAKOCMOKVZANS-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3cccc(F)c3)sc2c1 32118863 ALKOPSKHAJCGEX-UHFFFAOYSA-N 387.505 4.327 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)CN2CCC(c3ccccc3)CC2)c1 35316871 IBHBFFHRRHTPCS-HSZRJFAPSA-N 378.516 4.238 0 40 GIAB CCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C)s3)n2)c(C)n1 72375415 WTSWGZZFODQMRZ-GOSISDBHSA-N 382.537 4.452 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)n2)c1 219522216 UEJDHMSJHOPNDQ-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB COc1cc(OC)c(C(=O)NC2(c3cccc(C(F)(F)F)c3)CC2)cc1OC 559670585 PUAPGDKPAACGTF-UHFFFAOYSA-N 395.377 4.150 0 40 GIAB O=C(CCn1ccc2cc(OCc3ccccc3)ccc21)Nc1nncs1 71284477 PQJOPYIQXLYXMC-UHFFFAOYSA-N 378.457 4.101 0 40 GIAB CCOc1ccc([C@@H](C)N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 49581350 HZQZXLBGHNRKRP-CABCVRRESA-N 381.476 4.132 0 40 GIAB O=C(O)c1ccc(CN2CCC(n3ccc(C(F)(F)F)n3)CC2)cc1Cl 566361076 DTUSMEKLVYRSGW-UHFFFAOYSA-N 387.789 4.091 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc4cccc(Cl)c4oc3=O)CC2)c1C 226040915 OATVORNZGPBQSU-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223702009 OJJPKNYTTXSFCJ-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCc2ccc(OC)cc2)ccc1Cl 225315713 PKDXMGOMABALEU-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB COc1ccc(NC(=S)NC2(c3ccccn3)CCCC2)c2cccnc12 225877348 KYROHGYBBCLHMZ-UHFFFAOYSA-N 378.501 4.394 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223842413 BEOVNYGBKNYIID-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223491742 QJKBLTIMMUQWFU-PMACEKPBSA-N 391.544 4.206 0 40 GIAB CN(C)CCOc1ccc(CNC(=O)c2cc(F)c(Cl)cc2Cl)cc1 48356655 ZTSRRCYKZSVJTB-UHFFFAOYSA-N 385.266 4.003 0 40 GIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444557 GACHLUOOZQKUHB-QHCPKHFHSA-N 394.559 4.222 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222746653 QMNJOHJJDLANTR-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224266773 FBUOTYFOUZOFCT-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1 222825882 RVTREKUTJGXSEM-AWEZNQCLSA-N 393.314 4.437 0 40 GIAB COCc1cccc(NC(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Cl)c1 227152979 REZRUEYIPHCSCC-CQSZACIVSA-N 385.851 4.078 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 222568146 BRPIHHOYRJMWBM-NFBKMPQASA-N 394.559 4.384 0 40 GIAB CC(C)Oc1ccc(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1 225569919 MEQALOSNUFQRTB-UHFFFAOYSA-N 399.560 4.095 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224763467 YVRBNQOERFNRDG-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB Cc1ccc(N2CCC3(CC2)C(=O)N(c2ccsc2)c2ccccc23)nn1 96241431 GAXPFURLQWVBGR-UHFFFAOYSA-N 376.485 4.063 0 40 GIAB Cc1cc(NCc2ccc(Cl)c(Cl)c2)n2nc(-c3ccncc3)nc2n1 96319430 BVABFQDHHCCBBU-UHFFFAOYSA-N 385.258 4.414 0 40 GIAB COCCn1c(C(=O)Nc2cccnc2)cc2c1c1ccccc1n2C(C)C 96037308 SQHYBUWBXMMDOI-UHFFFAOYSA-N 376.460 4.471 0 40 GIAB Cn1ccc(CCC(=O)Nc2nc(C3CC3)c(Cc3ccccc3F)s2)n1 585085831 AUQDYSUGSAZBQW-UHFFFAOYSA-N 384.480 4.055 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@H](c2cccc(Nc3ccccn3)n2)C1 257294118 QSOUVFCZLKDFCI-NRFANRHFSA-N 390.487 4.111 0 40 GIAB CC1(c2cc[nH]n2)CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CC1 257332540 XXTUBSNMOITPRK-UHFFFAOYSA-N 375.472 4.329 0 40 GIAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc(F)c(Cl)cc2Cl)n1 589339999 VBNWPJHPWCJAKT-UHFFFAOYSA-N 394.237 4.286 0 40 GIAB C[C@@H](c1nc(CC(=O)Nc2ccccc2)no1)c1ccccc1C(F)(F)F 608345538 FHYVLEOHFZVJTN-GFCCVEGCSA-N 375.350 4.421 0 40 GIAB CCc1ccc([C@H]2COCCN2C(=O)c2cc(C(C)C)nc3onc(C)c23)o1 605495388 ZFTZHFHESXOKKJ-QGZVFWFLSA-N 383.448 4.024 0 40 GIAB C[C@@H](NC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1nccn1C 663466733 BNAPQAIUFIZDSN-KILAXVPQSA-N 386.499 4.078 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(N3CCc4ccccc43)cc2)s1 53452264 FPLXLACQFPENOP-UHFFFAOYSA-N 382.514 4.272 0 40 GIAB O=C(Nc1cc(-c2ccc(Br)s2)n[nH]1)c1ccc2c(c1)COC2 64656989 YLIPWSMDCOUJNC-UHFFFAOYSA-N 390.262 4.183 0 40 GIAB O=S1(=O)CCCN(Cc2ccccc2C(F)(F)F)[C@@H](c2ccccc2)C1 1660368278 XLDDIWBVKRDYHW-GOSISDBHSA-N 383.435 4.067 0 40 GIAB NC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226327005 ZFOIWTMXISDCGO-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1Cc2c(O)cc3c(c2O1)CNC3=O 1772591522 CNUACMUVPKQEDD-LZIIHNADSA-N 385.504 4.163 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1 5598799 VPDPMDNANSJTNG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C1CN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)c2ccccc2N1 5957889 PZJMOVDYGCXMEZ-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB CC[C@@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccccc1 11259401 ZRXXIOSDXUUBJZ-CQSZACIVSA-N 399.541 4.373 0 40 GIAB CC(=O)c1cccc(NC(=O)CCn2c(-c3ccncc3)cc3cccnc32)c1 12219629 JSXOYIPPVZWONJ-UHFFFAOYSA-N 384.439 4.330 0 40 GIAB Cc1n/c(=N\c2c(Cl)cc(Cl)cc2Cl)[nH]c(=O)n1-c1ccccc1 12463240 GEVSTWWHNYTHMD-UHFFFAOYSA-N 381.650 4.062 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NCc1ccco1 13685597 VZCMYZXHMBASAF-CQSZACIVSA-N 398.846 4.269 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(OCc2ccc(Cl)cc2)cc1 16401720 APHRIKPQAZBISP-VZJWBNGJSA-N 379.843 4.231 0 40 GIAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3cnn(C)c3C)c2)c1 19690646 SILRPUCYKAJHAF-QFIPXVFZSA-N 390.487 4.085 0 40 GIAB O=C(NCc1ccccc1N1CCCC1)c1cc(-n2cccn2)ccc1Cl 19715159 LZDONHDXFTZCCG-UHFFFAOYSA-N 380.879 4.056 0 40 GIAB C#CCn1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc21 6295448 IDUYIINZLSLOET-CIAFOILYSA-N 397.459 4.383 0 40 GIAB CCOc1ccc([C@H]2CCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1 15548109 NQVPVGDYOLXXTD-HSZRJFAPSA-N 393.531 4.461 0 40 GIAB C[C@@H]1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)C[C@@H](C)O1 29505203 KTSMKEVFAZCVKE-HUUCEWRRSA-N 382.485 4.370 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 969439 QFZJKGSCJYGIAB-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2ccccc2)O1 1066362 VRDRBKFJOSGCDE-JTHBVZDNSA-N 375.424 4.237 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(F)c3)cc21 8959770 JOGRYAKGNFFTDR-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB O=C(Cc1csc(SCC(=O)c2ccc(F)cc2)n1)Nc1ccccc1 12444180 VDZXRAWGPOXVEN-UHFFFAOYSA-N 386.473 4.438 0 40 GIAB Cc1c(Cl)cccc1NC(=O)Cc1csc(NC(=O)c2ccco2)n1 15422608 LAOYDTZDFLDIJZ-UHFFFAOYSA-N 375.837 4.131 0 40 GIAB FC(F)(F)c1cccnc1N1CCC(COc2ccc(C3CC3)nn2)CC1 1775966239 VNHGXQAADKQSRF-UHFFFAOYSA-N 378.398 4.063 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCS[C@@H](c3ccccc3)CC2)[nH]n1 208041578 FXWZJWBNPMAFMI-OAQYLSRUSA-N 393.512 4.406 0 40 GIAB O=C(NCCc1cnc(-c2ccccc2)nc1)c1ccc(OC(F)(F)F)cc1 225593092 LSTNDWSJYCNXBL-UHFFFAOYSA-N 387.361 4.015 0 40 GIAB COC(=O)CCCCC(=O)c1ccc(Br)cc1OC(F)(F)F 575362591 BTNZYRKNLHDVNW-UHFFFAOYSA-N 383.160 4.264 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3[nH]c(-c4ccco4)nc3c2)cc1OC 40156101 LIFXJGYOENQOND-UHFFFAOYSA-N 391.427 4.411 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccn2)c(Cl)c1 40135525 UDCKGUJDJDFYMD-HXUWFJFHSA-N 386.904 4.454 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccccc1SCc1cscn1 31044577 BQEUDWQLCCQIIA-OAHLLOKOSA-N 398.509 4.005 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 100839579 JOTJAMWLKUURAH-DLPLYFIVSA-N 391.467 4.448 0 40 GIAB O=C(c1cc(F)ccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 32087714 BUFZKXZTEMCGSQ-UHFFFAOYSA-N 398.865 4.394 0 40 GIAB C[C@H](Oc1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1)C(=O)c1ccccc1 101687797 IWLIPODLAROHTE-LVNJIZSUSA-N 389.451 4.038 0 40 GIAB Cc1ccc2c(COC(=O)COc3ccc(F)cc3Cl)cc(=O)oc2c1 21440002 CHDHCLHHDCKOCO-UHFFFAOYSA-N 376.767 4.016 0 40 GIAB O=C(COc1cccc(NC(=O)c2ccco2)c1)Nc1cnc2ccccc2c1 32818035 GGDCDVCRYDKUKZ-UHFFFAOYSA-N 387.395 4.098 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)no2)cc1 11915994 JUQJLWAPLMACLQ-UHFFFAOYSA-N 381.413 4.221 0 40 GIAB Cc1cccc([C@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3c2ccc(O)c3C)c1 881926 SLLNBTHOSAZHHL-VGSWGCGISA-N 382.529 4.266 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccccn1 1362597 IQQXRRZAQRJKTF-UHFFFAOYSA-N 395.532 4.352 0 40 GIAB O=C(CSCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 1961511 RSECUMSPNUWRIZ-UHFFFAOYSA-N 387.263 4.443 0 40 GIAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(-c2ccccc2)cc1 4287935 BRGJAYGHRZEJHF-UHFFFAOYSA-N 376.456 4.181 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)Nc4ccc5c(c4)OCO5)sc3nc2c1 4848803 SHENQOOCNYDKDX-UHFFFAOYSA-N 393.424 4.021 0 40 GIAB O=C(Nc1ccccc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 6343748 OUVPCMJTHBPJBI-OAQYLSRUSA-N 396.443 4.445 0 40 GIAB O=C(COC(=O)c1cnc2ccccc2n1)Nc1ccccc1Cc1ccccc1 22124444 DSRDNDNXQVWUII-UHFFFAOYSA-N 397.434 4.016 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccccc1C 7939759 GDFLEYASVNGYRO-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccc[nH]1 7977322 YZMDTNPORZDUDT-UHFFFAOYSA-N 389.333 4.212 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1 22510367 CZEHXLDKXPSMCJ-UHFFFAOYSA-N 385.876 4.418 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 9198527 ZGUDRSQHVBEAMC-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)NCc2ccccc2)c1 100426088 GXURTKZQJRVAOV-FGZHOGPDSA-N 391.515 4.020 0 40 GIAB CCCn1c(SCC(=O)NCC(F)(F)F)nc2ccc(C(F)(F)F)cc21 12519903 GMAMTKORYJWUNI-UHFFFAOYSA-N 399.360 4.236 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1CCSC1=O 25046410 IQTNKEGAWWNROH-UHFFFAOYSA-N 378.501 4.097 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nncn2-c2ccccc2F)c(Cl)c1 25129908 MNOOTVSDVRWFAH-UHFFFAOYSA-N 390.871 4.407 0 40 GIAB O=C(CCCc1nc(-c2cccs2)no1)N1CCC[C@H]1Cc1ccc(F)cc1 56000106 GGSJXNXCWRJAEA-KRWDZBQOSA-N 399.491 4.494 0 40 GIAB Cc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc([N+](=O)[O-])cc1)CSC2 109199870 SRXXWEMNPSENAC-UHFFFAOYSA-N 394.456 4.017 0 40 GIAB Cc1cc2nnc(SCC(=O)OCCc3ccccc3)n2c2ccccc12 1924378 RLLYFALXQJZIPZ-UHFFFAOYSA-N 377.469 4.069 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccccc2Cl)N2CCCCC2)cc1 27581547 CWACDFNRGZQZEL-HXUWFJFHSA-N 386.923 4.371 0 40 GIAB C[C@H]([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649467 MEKIPVHGUGHMCC-PIGZYNQJSA-N 393.361 4.177 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCCC2)cc1 27990321 RCAPPHDFNSTYES-LJQANCHMSA-N 387.321 4.324 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(F)cc1 10656493 FUZKSYCNVXENSF-HXUWFJFHSA-N 393.393 4.478 0 40 GIAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 2396764 ZWSBTWNCXIMKEJ-UZUQRXQVSA-N 398.237 4.146 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(F)cc2F)cs1 12852281 ZUPFJSPBUQGOGK-UHFFFAOYSA-N 392.452 4.148 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Cl)N2C(=O)CCSC2=N1 2503501 UVTJGCCBXCWBGK-KRWDZBQOSA-N 392.908 4.189 0 40 GIAB C[C@H](Sc1nnc(-c2cccs2)n1C)C(=O)N1CCCc2ccccc21 8705961 HOGQFTFQKPKCGE-ZDUSSCGKSA-N 384.530 4.004 0 40 GIAB CSCc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 12982801 OHKSMEATOQSACJ-UHFFFAOYSA-N 399.541 4.248 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12972144 ZYQCFDWGUKYEQH-HNNXBMFYSA-N 386.517 4.165 0 40 GIAB O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)NCCC1=CCCCC1 49548729 HIOMMEUFFMWVHS-UHFFFAOYSA-N 387.483 4.070 0 40 GIAB COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4[nH]3)n2)cc1 6024923 BHHKVHSMUCRALI-UHFFFAOYSA-N 396.497 4.426 0 40 GIAB Cc1ccc(C2=C[C@H]3c4ccccc4O[C@]4(C(=O)N(C)c5ccccc54)N3N2)cc1 5093535 YRNJBESDMBBVGS-WIOPSUGQSA-N 395.462 4.119 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1Cl 6104069 BDVCTJWUOJEUSZ-GFCCVEGCSA-N 397.891 4.319 0 40 GIAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2cccs2)cc1Cl 13856612 BFJLWRIAANYKOW-UHFFFAOYSA-N 379.865 4.245 0 40 GIAB CN1C(=O)[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 4311433 ZZDDZLUSSSJRHQ-XUZZJYLKSA-N 381.435 4.060 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(F)c1)N(c1cc(C)on1)C3=O 5325277 GFWDJAVUZKUXGF-LJQANCHMSA-N 390.370 4.287 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccc(Cl)nc1 19922771 AHXZIWLPQAPOAT-IBGZPJMESA-N 398.890 4.146 0 40 GIAB Cc1cccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c1 408562164 NPZLXBAEHMVXAK-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1csc(N(C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc2)n1 6606875 UPKWXABZBFCLRP-GOSISDBHSA-N 391.496 4.165 0 40 GIAB C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 5629484 GAYFHABJRBEYPW-SNVBAGLBSA-N 394.287 4.088 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(OC)cc1 6753249 BDRDBBTXWSCTOX-OAQYLSRUSA-N 377.444 4.055 0 40 GIAB COc1ccc(NC2=NN=C(c3cc(C)n(C[C@H]4CCCO4)c3C)CS2)cc1 5859294 LGGCSPQKWQRIDG-GOSISDBHSA-N 398.532 4.212 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cc(Cl)ccc1Cl 7040195 RAATUQDKRGHPKO-LLVKDONJSA-N 379.243 4.136 0 40 GIAB Cc1cc(-c2csc(NC(=O)COc3ccccc3Cl)n2)c(C)n1C 15651796 NQCCIQMEDGWTBG-UHFFFAOYSA-N 375.881 4.436 0 40 GIAB CCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)s1 7389000 NYPCWOKMHMUVAU-QFIPXVFZSA-N 392.480 4.114 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccccc1 7434676 DFYCCNQJOKEAGT-SFHVURJKSA-N 398.459 4.020 0 40 GIAB CCn1nc(C)c(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)c1C 408977226 UYXFPXVBYWYSMA-UHFFFAOYSA-N 398.260 4.236 0 40 GIAB Fc1ccc(-c2cc3ncnc(N4CCN(c5ccccn5)CC4)c3s2)cc1 7975129 AUHRXTFENYEGIB-UHFFFAOYSA-N 391.475 4.219 0 40 GIAB Nc1nc(COC(=O)/C=C/c2cccs2)nc2sc3c(c12)CCCCC3 9465978 HKCNVAVCNGILGF-CMDGGOBGSA-N 385.514 4.361 0 40 GIAB Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21 8215556 VSNUCOVVGJPDFJ-QHCPKHFHSA-N 393.414 4.043 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(CN3CCCC3)cc2)c1C 9416911 QHDWFKBMSKAVKG-QGZVFWFLSA-N 397.519 4.087 0 40 GIAB Cc1c(C(=O)Nc2ccc(Cl)cc2)nnc2c(-c3ccc(F)cc3)cnn12 19817126 CWYQPALEDYQWPV-UHFFFAOYSA-N 381.798 4.145 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)NC[C@@H](Nc3ccccc3)C(C)C)c12 69589133 CQHHIIDJDPGAQM-HXUWFJFHSA-N 391.519 4.021 0 40 GIAB CCCC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96487563 AGLNASCTJISSMZ-REYIQAPTSA-N 396.443 4.339 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1 9709777 XTXGHOLYBJYIOS-UHFFFAOYSA-N 391.475 4.124 0 40 GIAB OCCCN(Cc1cc(Cl)cc2c1OCOC2)[C@@H]1CCCc2ccccc21 72308758 NAYLAMDQFWPJBR-OAQYLSRUSA-N 387.907 4.469 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCC(C)CC1 408626978 JWSOVUFKCSHMIK-UHFFFAOYSA-N 397.544 4.123 0 40 GIAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(O)c3)C2=O)cc1 409329818 GYNOJTOGHIDLGT-WOJGMQOQSA-N 396.468 4.191 0 40 GIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 23552096 PVRNQGPFNSOOMM-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 113940166 HAYYUIMCNDOPFW-AWEZNQCLSA-N 394.924 4.257 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)Nc3ccccc32)c1 25001432 YDNNGNMMOLNVRH-LJQANCHMSA-N 399.450 4.312 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2CC)cc1 409098754 PEGPDYFBOIGIJZ-UHFFFAOYSA-N 396.516 4.268 0 40 GIAB O=C(NCCSC1CCCCC1)C1CCN(Cc2ccc(F)cc2)CC1 39760191 OBPUUMUQBOUSNI-UHFFFAOYSA-N 378.557 4.220 0 40 GIAB C[C@H](NC1(Cc2ccc(F)cc2)CCOCC1)c1nc(-c2ccccc2)no1 550178588 LQXZSVUVISBZJU-INIZCTEOSA-N 381.451 4.318 0 40 GIAB CN1C(=O)c2ccc(NC(=O)c3cccc(-c4c(F)cccc4F)c3)cc2C1=O 1530258696 ZNZSSSYCVQBVQY-UHFFFAOYSA-N 392.361 4.110 0 40 GIAB C[C@H]1CCc2c(sc(NS(=O)(=O)c3ccccc3Cl)c2C(=O)O)C1 36624731 PYFUNXZZYABXFL-VIFPVBQESA-N 385.894 4.025 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Sc1nnc(CSC)o1 32865476 TYKNSAGSKRZWJG-SECBINFHSA-N 387.914 4.022 0 40 GIAB O=C(NCCSCc1ccccc1Cl)c1ccc(Cn2ccnc2)cc1 38837480 QBQCVBJZFRZYAL-UHFFFAOYSA-N 385.920 4.248 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCSCc1ccccc1F 216290264 FLFQCBDTBWEHBZ-IBGZPJMESA-N 377.481 4.041 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3F)C2)c1 44865837 KZXNOPSPCOHPLB-ROUUACIJSA-N 382.479 4.172 0 40 GIAB O=C(Nc1c(F)cccc1F)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225735347 LPWUBBBRDUPTPR-NSHDSACASA-N 387.308 4.064 0 40 GIAB COc1ccccc1CNC(=O)CCc1nc(-c2cccc3ccccc23)no1 225829806 AGNZLFHPWWUDRH-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB CN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1)S(C)(=O)=O 46058039 OWYBEHKHRFEKEM-UHFFFAOYSA-N 394.905 4.203 0 40 GIAB CC[C@](Br)(C(=O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96518667 VYENWXMIPBGARU-QGZVFWFLSA-N 381.291 4.082 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccco3)CC2)c2ccccc21)NCC1CC1 96052660 PEVPCFFAVHETKY-IBGZPJMESA-N 378.516 4.217 0 40 GIAB Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCCN(CCN3CCCC3=O)C2)n1 257208098 BKTIAXAUVAIAEP-GOSISDBHSA-N 396.510 4.075 0 40 GIAB Cc1nccc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1 257303034 SFNAYOVIHKOAER-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CN(C(=O)C3CCCCC3)CCO2)n1 257265111 LXJLSOLCIJAZHT-NRFANRHFSA-N 394.519 4.317 0 40 GIAB C[C@@H](C(=O)N(C)C[C@H]1CC[C@H](c2cc(CN(C)C)n(C)n2)CC1)c1ccccc1 257319622 VTIPMLNRLKSFAN-SFHLNBCPSA-N 396.579 4.018 0 40 GIAB CC(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1 260742547 XIBUWFFALFZCLY-HNNXBMFYSA-N 385.537 4.200 0 40 GIAB CC(C)c1ccc(-n2ccnc2SCC(=O)N2CCc3ccncc32)cc1 544538730 OJAATYMKKANKCV-UHFFFAOYSA-N 378.501 4.072 0 40 GIAB Cc1ccc(-c2c(NC(=O)C[C@@H](n3cccn3)C(F)(F)F)n[nH]c2C)cc1 630021633 HOQXVVFAYGTKEA-CQSZACIVSA-N 377.370 4.022 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)Nc1ccccc1-c1ccc(=O)[nH]n1 90613954 AXFXLUGUUUXTTB-UHFFFAOYSA-N 394.481 4.183 0 40 GIAB Cn1cnc2ccc(C(=O)N3CCC[C@]3(C)c3ccc(C(F)(F)F)cc3)nc21 1151859458 CGQOPZWIZSNXNW-LJQANCHMSA-N 388.393 4.139 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(CC4CC(F)(F)C4)C[C@H]23)o1 585109780 TXMPRPRSPYBAID-CMKODMSKSA-N 386.442 4.133 0 40 GIAB CSc1ccc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cc1 72392835 RUQZICJZRQYSTJ-UHFFFAOYSA-N 392.528 4.346 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccccc1 5630506 JHRPBYHEVWRQAB-SFHVURJKSA-N 397.475 4.238 0 40 GIAB O[C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccccc3)nn21 12336923 CIRSYWYVOKQAAW-IBGZPJMESA-N 376.416 4.150 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(-n2cnc3ccccc32)cc1 12516262 DHNCEZPVPCZAAI-OAQYLSRUSA-N 396.494 4.030 0 40 GIAB C[C@@H]1CC2(CCCCC2)N2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3cccc1c32 14162453 FZDQDTFUJITGAT-MYYSRTQBSA-N 387.483 4.252 0 40 GIAB COCCC(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19452006 HLJHQBVRZIUZEX-LBPRGKRZSA-N 399.413 4.108 0 40 GIAB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)c(F)c2)n2c1nc1ccccc12 19819430 HHHIPXPUIVJRNP-GOSISDBHSA-N 398.413 4.031 0 40 GIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 19932099 AIWWMCGYXOUGNC-UHFFFAOYSA-N 383.469 4.308 0 40 GIAB Cc1csc(C(=O)N2CCC[C@]3(CCCN(Cc4csc(C)n4)C3)C2)c1 2056223761 DUIWXUHOZCXYQY-FQEVSTJZSA-N 389.590 4.340 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OCC)c1C 671299 KJQFOQULKNKPKU-UHFFFAOYSA-N 395.864 4.316 0 40 GIAB Cc1ccccc1NC(=O)Cn1cc(C(=O)c2ccccc2)c(=O)c2ccccc21 4316053 XLMSJLWQJJVGLJ-UHFFFAOYSA-N 396.446 4.180 0 40 GIAB Cc1cc(C)cc(C[C@@H](CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 4698218 WROMCWQFYQVXMT-PQCJFMQRSA-N 383.532 4.269 0 40 GIAB O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccc2c(c1)OCCO2 5146663 XIOPTCFPQIXWST-UHFFFAOYSA-N 391.452 4.015 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)Nc1cccc(F)c1)c1ccccc1 9131269 QOKRSJQGECXKRH-OAHLLOKOSA-N 381.432 4.203 0 40 GIAB C[C@H](C1CC1)N(C(=O)CCNC(=O)c1ccco1)c1cccc(C(F)(F)F)c1 40119326 ZRQXITKCLWENLP-CYBMUJFWSA-N 394.393 4.250 0 40 GIAB CC(C)c1cc(-c2nn3c(-c4cc(Cl)ccc4F)nnc3s2)n(C)n1 40287215 YNUIVJBCBOKNKQ-UHFFFAOYSA-N 376.848 4.169 0 40 GIAB COCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32104091 HSEBAJPLYDPPMR-NRFANRHFSA-N 398.547 4.024 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1 21497469 QBQHICJJBKEZPH-AWEZNQCLSA-N 384.453 4.339 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(Cc3ccccc3)o2)c1C 8723960 KHCIZKJOSMSENO-CQSZACIVSA-N 383.473 4.171 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)NC2CCCC2)n1Cc1ccccc1 1361181 BZEPMTSLLGILAM-UHFFFAOYSA-N 396.516 4.046 0 40 GIAB CC[n+]1c(-c2ccccc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O 1463617 OBCJXLIKIOVLKA-UHFFFAOYSA-O 391.520 4.264 0 40 GIAB O=C(OCC(F)(F)F)c1ccc2cc(C(=O)OCC(F)(F)F)ccc2c1 1713079 RATGPXOVWITCOD-UHFFFAOYSA-N 380.240 4.278 0 40 GIAB Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCc3ccccc32)cc1 1337713 MBYPTYYTTACAID-QHCPKHFHSA-N 399.473 4.403 0 40 GIAB O=C(Nc1cccc(OC[C@H]2CCCO2)c1)N1CC(Cc2ccccc2F)C1 79019629 OIGTYLVALARURE-HXUWFJFHSA-N 384.451 4.090 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 2626779 ZIZHQBTZEVENGY-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB O=C(COc1ccc2ccccc2c1Br)NCCc1ccccc1 3606078 JHNICFUWZHICEZ-UHFFFAOYSA-N 384.273 4.340 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(OC)cc2)cc1 6630455 HASXARSWHTXSEZ-UHFFFAOYSA-N 390.439 4.114 0 40 GIAB CCCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cccc(C)c3nc21 6800797 ZIPGZSJHPBOXES-UHFFFAOYSA-N 394.500 4.494 0 40 GIAB Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CCCC2)c1C(=O)OC(C)C 668546 UUNQBHWFQORTKK-UHFFFAOYSA-N 381.494 4.316 0 40 GIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 102935277 MZLRPXKKFRFKOM-YADHBBJMSA-N 388.419 4.373 0 40 GIAB COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(Cl)c(Cl)c2)C1=O 939206 CSQZINHWFDDHJI-UHFFFAOYSA-N 397.645 4.438 0 40 GIAB Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OCN(C[C@@H]1CCCO1)C3 54313248 MJTIOIRXXGRRDU-KRWDZBQOSA-N 377.440 4.099 0 40 GIAB biogenic CCOc1ccc(CN(C)C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 23392402 KWDYPUSMOJGKQQ-UHFFFAOYSA-N 396.409 4.368 0 40 GIAB O=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1Cc1ccc(F)cc1 1007592 JYQMDXOYBOGMMB-SOFYXZRVSA-N 391.807 4.444 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1 71819393 MFQBYUJOFHICGF-LBPRGKRZSA-N 396.413 4.142 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)CCOc3cccc(C)c3C)CC2)cc1 24980869 WWFZQTUCOYJEBO-UHFFFAOYSA-N 395.499 4.202 0 40 GIAB CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccc(F)cc1F 83861046 OFUPLHWSKYGREJ-UHFFFAOYSA-N 394.270 4.177 0 40 GIAB O=C(Nc1ccn(CCc2ccncc2)n1)c1cc(F)c(Cl)cc1Cl 58190999 AWMBULIGOABDNC-UHFFFAOYSA-N 379.222 4.219 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccccc1 3357734 XLKMGMWVDTVXEX-MGPUTAFESA-N 392.528 4.250 0 40 GIAB O=C(N[C@H](C(=O)O)c1ccc(O)cc1)OCC1c2ccccc2-c2ccccc21 2243980 QBYSEGZHOGZXFO-NRFANRHFSA-N 389.407 4.057 0 40 GIAB O=C(CSc1nnc2ccccn12)Nc1ccc(Cl)cc1C(F)(F)F 3389306 VTUOJRPRXXMVHJ-UHFFFAOYSA-N 386.786 4.132 0 40 GIAB O=C(N[C@H]1CCc2ccccc21)c1cn[nH]c1-c1cccc(Br)c1 72329091 ZLHUKHKYVFVCIZ-KRWDZBQOSA-N 382.261 4.257 0 40 GIAB COc1cc(Cl)c(NCC(=O)N2CCC[C@@H]2c2cccs2)cc1OC 11101277 KGIUNRUCSJCHDJ-CQSZACIVSA-N 380.897 4.194 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)c1cccs1 11239495 XEFGWNHYLMPUMG-BMIGLBTASA-N 385.316 4.500 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1cccs1 11239497 XEFGWNHYLMPUMG-ZUZCIYMTSA-N 385.316 4.500 0 40 GIAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NCC4CC4)c23)cc1 12747702 ZSQSHSJJVRKWGS-UHFFFAOYSA-N 380.517 4.012 0 40 GIAB COc1cc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)ccc1N1CCCC1=O 69917978 LGLLOKNUMWPCDR-GOSISDBHSA-N 397.450 4.330 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[C@H](C)CC4)no2)cc1OC 46086370 GNCYUVFUHMNBAG-LLVKDONJSA-N 399.472 4.192 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2C[C@@H]1C 20449069 AMWORIZZQHTLRD-ZDUSSCGKSA-N 392.908 4.001 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 4120685 LZXSVMFTNDFREU-LFYBBSHMSA-N 397.906 4.051 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1C 409001522 IVYHXCGOAKDAPF-LJQANCHMSA-N 399.878 4.426 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O 71279228 LPLZYIIVIUAJMY-HNNXBMFYSA-N 385.464 4.300 0 40 GIAB COc1cc2c(cc1OC)CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 5347352 FGZGHRIPWRCQFH-UHFFFAOYSA-N 395.286 4.007 0 40 GIAB Cc1ccc(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1 14110789 RCHWOYXPBYTBBV-UHFFFAOYSA-N 381.863 4.432 0 40 GIAB CCC[C@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccccc1 9114210 AIEYQDDWLAMFHR-INIZCTEOSA-N 383.473 4.189 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)F)cc(C3CC3)nc12 6828555 OIVKNLHLXADGHU-UHFFFAOYSA-N 386.446 4.243 0 40 GIAB COc1ccc(-n2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1 4938464 NLYXYNMTSIDYSZ-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(SC(F)F)cc1 15267725 VKRRWPOWYIGUHW-UHFFFAOYSA-N 378.400 4.328 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 7306967 GUNNIDPYUNYTKF-CYBMUJFWSA-N 376.478 4.004 0 40 GIAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3F)o2)cc1 7454878 BLRRQAQNBWXSJD-LLVKDONJSA-N 375.400 4.443 0 40 GIAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@H]1COc2ccccc2O1 7670851 YQFUSILDLFNOPY-MRXNPFEDSA-N 394.408 4.442 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7790447 XZXURGRSIBGOTI-CYBMUJFWSA-N 383.521 4.014 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 7903979 FRMIUIRTHYGWOJ-ACJLOTCBSA-N 382.533 4.165 0 40 GIAB FC(F)(F)[C@@H]1CCC[C@@H](NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1 69676545 MAQOTROJARLKKO-HUUCEWRRSA-N 381.398 4.059 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccco1 9641424 BOIUMJIHIOXSNI-CQSZACIVSA-N 394.456 4.090 0 40 GIAB Cc1cc(C)c(C)c(SCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C 9689297 AHCBFKLYWOGYPU-UHFFFAOYSA-N 377.531 4.055 0 40 GIAB CC(=O)N1CCCCC[C@H]1C1CCN(Cc2ccc(F)c3cccnc23)CC1 84718326 SAAZBRKPVOBQMP-QFIPXVFZSA-N 383.511 4.377 0 40 GIAB O=C(Nc1ccccc1)OCCSc1nnc(C2CC2)n1Cc1ccco1 95468096 ABJZCCRKFYVQPI-UHFFFAOYSA-N 384.461 4.138 0 40 GIAB CN(C(=O)Oc1ccccc1)c1ccc(OCC(=O)N(C)C2CCCCC2)cc1 95429793 JZMJOURGZUJSGU-UHFFFAOYSA-N 396.487 4.492 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)CCc2nc(-c3cccnc3)no2)s1 95963519 YWVMJQZWRUMWJN-UHFFFAOYSA-N 391.456 4.135 0 40 GIAB CN(Cc1ncc(C2CC2)o1)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 89364908 NVJRAFHADRGORY-GJZGRUSLSA-N 375.266 4.077 0 40 GIAB Cc1ccc([C@H](NC(=O)c2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 20454878 AEUKIXXMJJIEAY-XMMPIXPASA-N 386.495 4.351 0 40 GIAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3cccc(OC)c3)coc2c1 703843 HPFCVTBXSOZERV-UHFFFAOYSA-N 383.400 4.435 0 40 GIAB biogenic CCN(CC)Cc1nnc2sc(Cc3ccc(-c4ccccc4)cc3)nn12 71260559 CLXXQIDZBAVBIS-UHFFFAOYSA-N 377.517 4.285 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)n2)c1 219303804 HUCDQEMBWARXMB-QGZVFWFLSA-N 379.460 4.054 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219327894 KHHGJNMYTPGXJN-MOPGFXCFSA-N 387.451 4.410 0 40 GIAB O=C(CSc1nccc(N2CCCCC2)n1)Nc1cccc(C(F)(F)F)c1 49399634 ZKOJWBVNAUWIBH-UHFFFAOYSA-N 396.438 4.217 0 40 GIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1 223692043 UOTGOHOILFJNEZ-UHFFFAOYSA-N 379.547 4.063 0 40 GIAB CC[C@@H](NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1 225490565 PIEVNHWRGWWSCP-LJQANCHMSA-N 383.517 4.260 0 40 GIAB COc1ccc(OC)c(C[C@@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c1 225115198 FDSCGEMSNCDUSB-JOCHJYFZSA-N 378.424 4.446 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)CCc3ccc(Cl)cc3)n2)cc1 225312727 WQEJFRGLNCFPSU-UHFFFAOYSA-N 399.878 4.380 0 40 GIAB CCc1ccc(CN(C)C(=O)Nc2ccccc2N2CCN(CC)CC2)cc1 40103952 MAMXKPXNFUHOEV-UHFFFAOYSA-N 380.536 4.055 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 223826415 PWDHBUBOOWHEJF-HXUWFJFHSA-N 398.522 4.356 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224233638 SZVKGDCLVLMDOW-CQSZACIVSA-N 394.924 4.084 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 222881503 FWFQRPVYACVYKT-NRFANRHFSA-N 382.504 4.431 0 40 GIAB CCOc1cc(CNC(=S)Nc2ccc(OC)c3ncccc23)ccc1OC 225771764 NZPWSLBTZXHVDZ-UHFFFAOYSA-N 397.500 4.137 0 40 GIAB COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)NCC12CC(CO1)C2 528941439 CLZICYCDAMJLMN-UHFFFAOYSA-N 386.423 4.236 0 40 GIAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cncs1 257265780 MAFNSNXMKJMVFT-SLIDZQALSA-N 395.572 4.232 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3Cc4ccccc4-c4ccccc4C3)cc21 605038458 BRLRSSOLFJUHNS-UHFFFAOYSA-N 383.451 4.187 0 40 GIAB COc1cccc(-c2n[nH]cc2CNCc2cc(-c3ccc(F)cc3F)on2)c1 1179502356 OBBMXKRSJOPTRD-UHFFFAOYSA-N 396.397 4.308 0 40 GIAB CN(C)Cc1ccc(CN(C)C(=O)CCCc2ncc(-c3ccccc3)o2)cc1 58191315 ZOKPMYWOVJYODT-UHFFFAOYSA-N 391.515 4.385 0 40 GIAB Brc1cnccc1O[C@@H]1CCN(c2nc3ccccc3s2)C1 1775974566 JVCRQTZDCNSJNG-LLVKDONJSA-N 376.279 4.112 0 40 GIAB COc1cc(/C=C/C(=O)Nc2cc(C)nc3ccccc23)cc(OC)c1OC 12562813 AUCHCNZUXWGRCT-MDZDMXLPSA-N 378.428 4.221 0 40 GIAB CCOC(=O)[C@@H]1CCCN([C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)C1 12599693 YBFSBXNITICVDK-IFMALSPDSA-N 394.515 4.258 0 40 GIAB Cc1cccc(-c2nn3c(=O)cc(COc4ccc(Cl)cc4)nc3s2)c1 13367757 TZDIQIIDGKHWCX-UHFFFAOYSA-N 383.860 4.359 0 40 GIAB COc1cc2[nH]c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2c(OC)c1OC 13574771 GNZOZZBQCMBUKA-MCMMXHMISA-N 386.492 4.235 0 40 GIAB CCN(CC)C(=O)C(=O)c1cn(CCOc2ccccc2Cl)c2ccccc12 14136062 PZRSANAFTXLUEJ-UHFFFAOYSA-N 398.890 4.425 0 40 GIAB CC(C)c1ccccc1NC(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 17305823 JHPWJNSZARCVHS-QGZVFWFLSA-N 377.492 4.022 0 40 GIAB CC[C@@H](c1ccc(F)cc1)N(C)C(=O)c1sc2ncn(CC)c(=O)c2c1C 19717333 WHSXBFZRBCFPSV-HNNXBMFYSA-N 387.480 4.149 0 40 GIAB CCC(=O)Oc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1 5417050 HDLRCPJBNMCYCB-APSNUPSMSA-N 391.757 4.278 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)c(C)c1 208282575 VDABDKWHOXIPRV-OQLLNIDSSA-N 386.498 4.348 0 40 GIAB CC(C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12219987 JJOPTKUYJWTWJK-UHFFFAOYSA-N 383.517 4.118 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCC1 3429684 XCVOOERYPBFUDL-QGZVFWFLSA-N 382.957 4.031 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)c1ccc2c(c1)OCCCO2 32282069 VCOFHZSNZGOGJD-CQSZACIVSA-N 378.428 4.302 0 40 GIAB CCc1ccc(-c2ccc(SCC(=O)NCCc3ccccc3)nn2)cc1 4356263 KYSTUIPWAYKNQW-UHFFFAOYSA-N 377.513 4.157 0 40 GIAB O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc(Nc2ccccc2)cc1 5257983 IGNPHFFGULGFDZ-NRFANRHFSA-N 389.455 4.002 0 40 GIAB COc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1N1CCCCC1=O 5441997 HULCIKMJHRXLMK-UHFFFAOYSA-N 392.377 4.483 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCCO)cc1OC 9317542 NVPWGYIXXQCGMY-DQRAZIAOSA-N 384.501 4.157 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1 9708248 REGDENNKHIXUEJ-FQEVSTJZSA-N 398.553 4.139 0 40 GIAB CCc1ccc(NC(=O)N2CCc3c(c(=O)c4cc(C)cc(C)c4n3C)C2)cc1 49008090 ZMCDXZRDLLCYEL-UHFFFAOYSA-N 389.499 4.308 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 31403219 BTZQZHDUPRQPAN-CQSZACIVSA-N 389.455 4.248 0 40 GIAB CN1CCN(C(=O)CSCc2nc3ccccc3s2)[C@H](c2ccccc2)C1 30029465 WGKHTKAQCYVJNW-SFHVURJKSA-N 397.569 4.045 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc(Oc2cccc(F)c2)nc1)c1cccs1 40142461 LKVZQWBBACSUQY-KRWDZBQOSA-N 399.447 4.281 0 40 GIAB O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccc2ccccc12 40155917 NVTPOVDPJMGRRJ-UHFFFAOYSA-N 387.527 4.172 0 40 GIAB C[S@](=O)Cc1cccc(C(=O)Nc2nc(-c3c(F)cccc3F)cs2)c1 31809332 BFHWWFYXRVOBSE-AREMUKBSSA-N 392.452 4.219 0 40 GIAB Cc1ccc2nc(C)cc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c2c1 32721720 TZCUJSUSLCGFBI-UHFFFAOYSA-N 384.439 4.068 0 40 GIAB O=C(c1cnn(-c2ccccc2)c1)N1CCC(CCc2ccc(O)cc2)CC1 32872029 XEJIPYXAMTWEJU-UHFFFAOYSA-N 375.472 4.063 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 648718 XQTAMJXSBURLQU-UHFFFAOYSA-N 386.908 4.273 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(Cl)c4)cc3n2)cc1 989987 FVSBVGTXYMXKBM-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cccnc1Cl 1069664 WBPBZJALVPENLT-UHFFFAOYSA-N 397.784 4.396 0 40 GIAB biogenic,in-vitro CCN(CC)CCOC(=O)c1cc(Br)cc(-c2ccccc2)c1O 1683566 XBVIOONTPZXTLW-UHFFFAOYSA-N 392.293 4.320 0 40 GIAB O=C(COc1c(Cl)cc(Cl)cc1Cl)NCc1ccc2c(c1)OCO2 6128452 UZQHXGQHFPOOCJ-UHFFFAOYSA-N 388.634 4.071 0 40 GIAB O=C(Cn1cnc2ccccc21)OCONc1ccccc1Oc1ccccc1 6831118 SYNGAMWTNYENIA-UHFFFAOYSA-N 389.411 4.373 0 40 GIAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1 10325851 IEBVUMIDLILUBZ-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)NCCCc1ccc(Cl)cc1 10543418 GHVDXABYFIDQNS-UHFFFAOYSA-N 376.280 4.185 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCc2ccc(Cl)s2)cc1 22817081 KBXCPOPJIWUPLM-CYBMUJFWSA-N 386.970 4.283 0 40 GIAB CNCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl 8377222 JPVHAUXSZCMXHP-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)n1 8476293 CQLSRGSNBLACEY-UHFFFAOYSA-N 399.292 4.145 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)NC(=O)N1Cc1ccccc1 3102023 NNOZJJMIIPFCDK-FQEVSTJZSA-N 382.435 4.318 0 40 GIAB COc1ccccc1COC[C@H](O)Cn1c(-c2cccs2)nc2ccccc21 12535585 AYRJZQSGOXRONP-QGZVFWFLSA-N 394.496 4.351 0 40 GIAB Cc1nn(CC(=O)Nc2ccc(Nc3ccccc3)cc2)c(=O)c2ccccc12 12545086 KSRGIRLMZHFAIT-UHFFFAOYSA-N 384.439 4.087 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccccc2S(C)(=O)=O)c1 9514004 TTYYAKGXLZDEGI-UHFFFAOYSA-N 379.481 4.246 0 40 GIAB CCOC(=O)c1cc(NC(=O)CSCc2ccc(OC)cc2)ccc1Cl 20483775 UNBNLWBMXHBXAD-UHFFFAOYSA-N 393.892 4.397 0 40 GIAB COc1ccc(-c2cc(NC=O)n(-c3nc(-c4ccccc4)cs3)n2)cc1 1405043 VETQTWOWQBIEGU-UHFFFAOYSA-N 376.441 4.240 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ncc(Cl)cc1Cl 3278756 CCZJLHUDRHQPIH-SSDOTTSWSA-N 385.232 4.151 0 40 GIAB CC(C)c1ccccc1NS(=O)(=O)c1cc(C(=O)O)ccc1Br 12605715 PUFSAPVZLKGSOP-UHFFFAOYSA-N 398.278 4.072 0 40 GIAB Cc1cc2ccncc2n1CC1(O)C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)c(F)c1 100146051 MSRBGPRAXRVNAM-OALUTQOASA-N 397.469 4.181 0 40 GIAB Cc1ccc(-c2c(C)sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1 1942823 CKNIZXLQLOFMCJ-UHFFFAOYSA-N 390.464 4.488 0 40 GIAB COc1ccccc1CN1COc2c(cc3c4c(c(=O)oc3c2C)CCCC4)C1 55396259 IYEYISKUNULSTF-UHFFFAOYSA-N 391.467 4.341 0 40 GIAB biogenic O=C(CCn1c(=O)oc2ccccc21)N1Cc2ccccc2[C@H](c2ccccc2)C1 29702521 UPAXVQRVNVXRPK-NRFANRHFSA-N 398.462 4.159 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 27824486 AEEBBLMMEQYHIX-HUUCEWRRSA-N 389.945 4.015 0 40 GIAB C[C@H]1CCCN(C(C)(C)CNC(=O)C2(c3ccc(Br)cc3)CC2)C1 58355701 PGGGFYNBGJFQQM-HNNXBMFYSA-N 393.369 4.107 0 40 GIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1ccccn1 72402429 DWCUTUOOKZRJHY-INIZCTEOSA-N 379.287 4.217 0 40 GIAB CCn1ncc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3C)c1C 36613335 GQWWEVGOUPOHHL-UHFFFAOYSA-N 388.475 4.029 0 40 GIAB Cc1nnc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)s1 11212343 KQTUITHJGKPGCU-UHFFFAOYSA-N 384.490 4.153 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1cccc(C)c1 11801100 VSEPBALQIXRXJX-VOTSOKGWSA-N 377.234 4.443 0 40 GIAB COc1cccc(CN(C)Cn2nc(-c3ccc(C)cc3)[nH]c2=S)c1OC 12810716 IVZHVXNEHOBICS-UHFFFAOYSA-N 384.505 4.023 0 40 GIAB COc1cc(CNc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 38368062 MORNROUKSBTXRY-UHFFFAOYSA-N 376.762 4.392 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)cc1 5156704 YRYSKVVJHWAFAE-HXUWFJFHSA-N 387.391 4.140 0 40 GIAB Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Br)cc1Cl 6316533 YRCCAWMMZULENS-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCc3ccccc3C2)s1 14022125 BBYGWHJTKIUADR-UHFFFAOYSA-N 384.892 4.002 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)oc1C 65565294 XHJSJYMARBNJPD-UHFFFAOYSA-N 391.471 4.043 0 40 GIAB Nc1nc(CSc2nc(C(F)(F)F)nc3ccccc23)nc2ccccc12 18338152 QTKNIMLKJDMLIK-UHFFFAOYSA-N 387.390 4.466 0 40 GIAB CCOc1ccc(SCC(=O)Nc2ccc(NC(C)=O)c(Cl)c2)cc1 14124533 WLROLWLEXUHLGO-UHFFFAOYSA-N 378.881 4.428 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(C)cc2)C[C@@H]1c1ccc(OC)cc1 4732726 SKVYOCIHLUQDIF-UXHICEINSA-N 376.460 4.073 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(C(F)(F)F)cc1 4924328 QLISHWWAFBQOGQ-JTQLQIEISA-N 396.394 4.213 0 40 GIAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1cccc(C)c1 4973335 SNEDYXDTWVBUMA-UHFFFAOYSA-N 389.411 4.224 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1 5936888 GIRVYJHSSHSOPD-UHFFFAOYSA-N 385.471 4.334 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1 7548129 LBMWODNVUMWQBH-UHFFFAOYSA-N 395.415 4.441 0 40 GIAB Cc1ccc(C2=NN(C(=O)CN(C)Cc3cccs3)[C@H](c3ccco3)C2)cc1 7846003 FXBXHBZQROIXFG-FQEVSTJZSA-N 393.512 4.459 0 40 GIAB O=c1c(-c2ccccc2)nnc2sc(-c3ccc(Cl)c(Cl)c3)nn12 8393685 DDQRXTZFFDJNAX-UHFFFAOYSA-N 375.240 4.187 0 40 GIAB CC(=O)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 96485276 KTQJUXUETZANHC-FTNXJTIYSA-N 388.467 4.373 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccc(Cl)nc1 19922768 AHXZIWLPQAPOAT-LJQANCHMSA-N 398.890 4.146 0 40 GIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCC[C@H](c2ncc[nH]2)C1 95405690 YSCQDSZUPPIQJT-MSOLQXFVSA-N 390.487 4.409 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1cc(F)cc(F)c1 98211445 GOLVIIFWBMDUOG-UHFFFAOYSA-N 398.344 4.261 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2ccncc2)cc1 61720928 URYBKKWNHSHVLC-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB COc1ccc(N(Cc2ccccc2C)S(=O)(=O)c2ccc(OC)cc2)cc1 36247350 DQNAQMVDXYHIKM-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 39754052 HCCSZTAMWQZOQS-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224705257 QNYJTVUHEDAFJO-LJQANCHMSA-N 398.572 4.339 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1 223407878 IQZASWOQDRWMBD-UXHICEINSA-N 379.485 4.164 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c1 46058021 PJPNROPZZWCSLM-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB Cc1ccc(-c2nnc3sc(NC(=O)c4ccc(Cl)cc4)nn23)cc1F 41076586 XMQBIABAYPHHQG-UHFFFAOYSA-N 387.827 4.206 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 222934429 OOPDBAOBOLCHSG-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224746925 DQLXTJDBTWJRAW-IBGZPJMESA-N 396.597 4.128 0 40 GIAB C[C@H]1CCC[C@H](n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)[C@@H]1C 40398305 AFQMUSZSSYRGRH-IYOUNJFTSA-N 391.450 4.243 0 40 GIAB O=C(CSCc1ccccc1F)Nc1ccccc1C(=O)NCc1ccco1 222701326 GUYGTYNPCJEZQJ-UHFFFAOYSA-N 398.459 4.221 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)Nc2nnc(-c3ccccc3)s2)CC1 224688932 AIZJCPQNJDRFQC-UHFFFAOYSA-N 392.528 4.364 0 40 GIAB CN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1 224919393 HNONNHBBBNSOSB-UHFFFAOYSA-N 378.650 4.067 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1OCC 222618638 KFFAFBSKVCVVGC-KRWDZBQOSA-N 397.515 4.447 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1C 223127704 AJHHSBBZFIJBQI-KRWDZBQOSA-N 389.517 4.201 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2)c1 222671885 KEZHKRYZDKFMEB-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB COCCn1c(C)cc2cc(NC(=O)c3cc4c(cc3C)OCCCO4)ccc21 46077721 DOOIJRUMXWUXPG-UHFFFAOYSA-N 394.471 4.318 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1 223757491 DMRDRQLXUBBTKF-LJQANCHMSA-N 378.516 4.014 0 40 GIAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4ccccc4Br)cc1c32 95544279 IGQQTSZHBVYWPQ-NSHDSACASA-N 385.261 4.098 0 40 GIAB CCc1onc(C)c1-c1cccc(C2CCN(C(=O)c3ccccn3)CC2)n1 257313109 URBZJKDPCJOJQI-UHFFFAOYSA-N 376.460 4.022 0 40 GIAB CCOc1ccc(C(=O)NCCCN2c3ccccc3C[C@H]2C)cc1OCC 260842702 RQMJCVMSODQCGC-QGZVFWFLSA-N 382.504 4.055 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)C(=O)C[C@H](c1ccc(F)cc1)C3 618257543 ZIJCCVLHTBTMHF-OAHLLOKOSA-N 386.430 4.363 0 40 GIAB O=C(Nc1ccccc1Br)[C@H]1CCCN1c1nc2ccccc2o1 96122575 JTBWUMYMNQIANT-OAHLLOKOSA-N 386.249 4.198 0 40 GIAB O=C(O)CCN(CCc1cccc(Cl)c1)C1CCN(c2ccccc2)CC1 585264628 GDFRHBRKWRKFOG-UHFFFAOYSA-N 386.923 4.328 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1ccc(COCC(F)(F)F)cc1 11483461 VVMYGXDICHYGDV-UHFFFAOYSA-N 390.405 4.496 0 40 GIAB COc1ccc(Oc2ccc3nnc(-c4ccccc4OC)n3n2)c(SC)c1 12323571 ONOUETABIHFOBK-UHFFFAOYSA-N 394.456 4.323 0 40 GIAB Cc1cc(NC(=O)[C@H](SCc2ccc(C(=O)O)cc2)c2ccccc2)no1 12775110 BCILUIZUZQUQQG-GOSISDBHSA-N 382.441 4.294 0 40 GIAB Cc1ccc(C)c(NC(=O)COc2cccc(-c3nnc4n3CCCCC4)c2)c1 12806094 PPHMHGZXRJJWNF-UHFFFAOYSA-N 390.487 4.306 0 40 GIAB C[C@H](NC(=O)CC[C@H]1Cc2ccccc2NC1=O)c1cccc(C(F)(F)F)c1 12850371 GKQCDNXHPGLZOJ-BBRMVZONSA-N 390.405 4.474 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 15505084 KNEPNGHQEURYII-CQSZACIVSA-N 376.909 4.296 0 40 GIAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@H]1c1nnc(-c2ccsc2)o1 19345275 AOTPZPWUSWTHLU-INIZCTEOSA-N 382.420 4.396 0 40 GIAB O=C(NCC1(c2ccccc2Cl)CC1)C1(c2ccccc2F)CCOCC1 19662219 GDFCFOUHXNXPKR-UHFFFAOYSA-N 387.882 4.375 0 40 GIAB COc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(OC)c1 6288919 XUJJNVVVVCREHE-RUDMXATFSA-N 392.249 4.127 0 40 GIAB Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cc(C)n(C[C@H]3CCCO3)c2C)c1 8335609 IVNCLAKNJFCZKE-FNUHDPNESA-N 377.488 4.446 0 40 GIAB Cc1ccc2sc(CN3CCC(C(=O)NCc4ccccc4)CC3)nc2c1 528342476 SOUDWOQSPKXWEQ-UHFFFAOYSA-N 379.529 4.133 0 40 GIAB Cc1ccc([C@H](C)C(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)cc1 19135615 JUUNGJOBKAJHTH-YFLGLAMVSA-N 392.543 4.421 0 40 GIAB OCCN1CCC(c2cc(Nc3ncc(-c4ccccc4)s3)ccn2)CC1 143350664 IBEOBSURKVRZLX-UHFFFAOYSA-N 380.517 4.120 0 40 GIAB COc1ccc(-c2cc(C(=O)OC3CCN(C)CC3)c3ccccc3n2)cc1 4863347 KRVACGJHAYKUQO-UHFFFAOYSA-N 376.456 4.161 0 40 GIAB CCCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O 3631142 KWXNKNJANSYEKP-UHFFFAOYSA-N 395.528 4.222 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cc(Cl)ccc1Cl 4107186 QRAGHEVDWLJOJR-UHFFFAOYSA-N 392.198 4.067 0 40 GIAB OC1=Nc2c(c(O)nn2C2CCCCC2)[C@H](c2ccc3c(c2)OCO3)SC1 5636309 IAOFZYZWNXLHJX-KRWDZBQOSA-N 387.461 4.247 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nccn(-c3ccc(C)c(C)c3)c2=O)c1 7615798 JFSGNKUUCVMLMZ-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 9827870 RONWJRCSVNNZOJ-UHFFFAOYSA-N 378.359 4.201 0 40 GIAB CCc1nc2sc([C@H](c3cccs3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690136 UMRVWMLSNKJSMP-ZOWXZIJZSA-N 376.551 4.188 0 40 GIAB C[C@@H](SCC(=O)NCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 17295231 BRGTWSDJOYCEOE-CQSZACIVSA-N 378.501 4.197 0 40 GIAB NC(=O)c1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1F 31988133 FRDWPTURXZECNI-UHFFFAOYSA-N 385.398 4.392 0 40 GIAB Cc1nc2cc(NC(=O)c3nn(-c4ccc(F)c(F)c4)c4c3CCC4)ccc2o1 40145149 XRPIYFRJABXKLZ-UHFFFAOYSA-N 394.381 4.341 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101063127 AWFRYIXNFIETFH-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB COc1c(C)cccc1C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610361 MOYUEMHVHZZBNP-UHFFFAOYSA-N 376.391 4.129 0 40 GIAB C[C@@H](Sc1nnc2sc3ccccc3n12)c1nc(-c2cccnc2)no1 32876083 RWNIHYVJKHNXQB-SNVBAGLBSA-N 380.458 4.242 0 40 GIAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc3ccccc3n12 727007 RZPLOHHMGBACIJ-STZFKDTASA-N 384.460 4.036 0 40 GIAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1Cn1nc(C)cc1C 1322111 CCLWNSKZOFMNLD-QHCPKHFHSA-N 386.499 4.273 0 40 GIAB biogenic O=[N+]([O-])C(=C\c1ccccc1)/C(=C(/Br)[N+](=O)[O-])c1ccccc1 1721758 AMJSDWFVTLSWMP-ZYZFYNRMSA-N 375.178 4.345 0 40 GIAB CCC[C@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1 2209576 YEIFZTBIZIPGSF-ZDUSSCGKSA-N 399.541 4.490 0 40 GIAB COc1ccccc1-c1nc2c3c4c(sc3nc(C)n2n1)COC(C)(C)C4 2232930 PTOQQKJEXHOTPI-UHFFFAOYSA-N 380.473 4.174 0 40 GIAB CCOc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1 2644366 QADAKWWGPSAPRW-UHFFFAOYSA-N 390.439 4.355 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1 2715874 TTXLUJYACRDOQX-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1 3248393 RJZYHJVKOQWDMV-UHFFFAOYSA-N 384.863 4.004 0 40 GIAB COc1ccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 3359757 ZOVTYCJMRDHEBQ-KRWDZBQOSA-N 382.485 4.060 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc(F)c(F)cc2Cl)N2CCCC2)cc1 3534368 HRKGGEMIEGRECN-IBGZPJMESA-N 394.849 4.194 0 40 GIAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccco1 4555099 WCFSZXMXQRFAPO-UHFFFAOYSA-N 384.189 4.498 0 40 GIAB COc1cccc2cc(C(N)=O)/c(=N/c3cc(C(F)(F)F)ccc3Cl)oc12 4614656 HKRMOZDWMMRYQI-ULJHMMPZSA-N 396.752 4.445 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NCc2ccc3c(c2)OCO3)cc1 4699436 ZKKSWSCBAKGEJE-INIZCTEOSA-N 396.487 4.210 0 40 GIAB CCCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccccc2c1=O 5014323 LVKCOMRXRZDJDQ-MRXNPFEDSA-N 395.528 4.166 0 40 GIAB CCCN1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 5082111 HXVWWPSVYMTSQW-LJQANCHMSA-N 385.504 4.273 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)cc2Cl)cc1 5116491 RJCFXBSRPKEOOQ-LLVKDONJSA-N 380.227 4.380 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n2)cc1 5211057 IOQASIVGODJVTR-DNVCBOLYSA-N 392.528 4.455 0 40 GIAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1 5241880 ALMAPSDBVBQTFU-UHFFFAOYSA-N 388.514 4.466 0 40 GIAB CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl 5383650 SHOKQOMTRKMMAE-GOSISDBHSA-N 385.895 4.214 0 40 GIAB O=C1CC[C@@H](c2nnc(COc3ccc(Cl)cc3)o2)N1Cc1ccccc1 5767906 HNYCKSMRTQHKTA-KRWDZBQOSA-N 383.835 4.166 0 40 GIAB COc1ccc(CC(=O)Nc2nc3ccc(Br)cc3s2)cc1 6128017 ZUFBQDXRNHHXKP-UHFFFAOYSA-N 377.263 4.249 0 40 GIAB CC(C)CC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 6357845 AEUXHQWCJFCZRL-QGZVFWFLSA-N 388.851 4.200 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1CC(=O)N(c2ccccc2F)C1 7399371 IGGIYULEBXTUDN-JTQLQIEISA-N 398.768 4.072 0 40 GIAB c1ccc(CN2CN(Cc3ccc4c(c3)OCO4)Cn3c2nc2ccccc23)cc1 7499246 GOKMBFYUKPCIHM-UHFFFAOYSA-N 398.466 4.202 0 40 GIAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2ccccc2c1C 7983351 MIUCRWKHJAJOBC-UHFFFAOYSA-N 394.471 4.085 0 40 GIAB CCc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1 8338441 NSUBVBBSRFIKEW-OAQYLSRUSA-N 391.467 4.246 0 40 GIAB C[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ccc(F)cc1 8924561 DYFOYBCAFCJDOC-VXGBXAGGSA-N 383.341 4.267 0 40 GIAB Brc1ccc(CSc2nnc3n2CCN3c2ccccc2)cc1 9574077 FJMDCYWCIXJAOM-UHFFFAOYSA-N 387.306 4.485 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1 9903495 IACUFTIPYUVQTF-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1c(O)ccc2c(COC(=O)Cc3ccc(C(F)(F)F)cc3)cc(=O)oc12 11069750 BSMJWQDOKDYOAF-UHFFFAOYSA-N 392.329 4.112 0 40 GIAB CCCN1CCCc2cc(CCNC(=O)CCc3ccc(OC)cc3)ccc21 11612961 QNGHGAZQOYDXTM-UHFFFAOYSA-N 380.532 4.149 0 40 GIAB COc1ccc(C2(NC(=O)c3c(-c4ccncc4)noc3C)CCCC2)cc1 12197583 IRLYCOZCIYXDAP-UHFFFAOYSA-N 377.444 4.253 0 40 GIAB COc1ccc(C2(NC(=O)c3nn4c(C)cc(C)nc4c3Cl)CCCC2)cc1 12197642 PXAZZZHQWMHQOM-UHFFFAOYSA-N 398.894 4.207 0 40 GIAB Cc1nnc(NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)s1 12539783 HJINUEDCFQORDE-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB Cn1c(C[C@H](NC(=O)c2ccc3c(c2)OCO3)c2ccccc2)nc2ccccc21 12627380 LYERWFJMDNPNKU-IBGZPJMESA-N 399.450 4.016 0 40 GIAB COc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccnc2)c1 13758497 IHBWYDNQAWJHDT-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1Br 16101412 ZMGHMIYPJQKHNY-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCn1cnc2ccccc2c1=O 16468025 ARZVYHBPWLLFKF-UHFFFAOYSA-N 383.879 4.204 0 40 GIAB O=C(Nc1ccccc1)N(Cc1cccc(F)c1)c1nnc2n1CCCCC2 16769782 QUDYGDSFJISBKI-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc21 17247915 CNCSHGVFAHFKOO-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB COc1ccccc1-c1ccc(CN2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)cc1 19497385 VCPMNXIKEUVYHL-BGYRXZFFSA-N 394.559 4.436 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCC(c2cc3ncccc3[nH]2)CC1 19499362 ZFSNOCMFPPYCHA-JOCHJYFZSA-N 393.487 4.135 0 40 GIAB Cc1nn(C)cc1CN1CCCCC[C@H]1c1cc(-c2ccc3c(c2)OCO3)on1 19583866 JOSVQNJRNSYOSN-IBGZPJMESA-N 394.475 4.230 0 40 GIAB CCn1ncc(-c2cc(C(=O)Nc3nc4cc(Cl)ccc4s3)on2)c1C 19665090 KMBMIGKFFZVUTC-UHFFFAOYSA-N 387.852 4.382 0 40 GIAB Cc1nc([C@@H]2CCCN2CCc2ccccc2)ncc1C(=O)Nc1ccccc1 19755353 WDZKQUMWPPXCPT-QFIPXVFZSA-N 386.499 4.417 0 40 GIAB COc1ccc(SCC(=O)NCCSc2ccc(Cl)cc2)cc1OC 20107199 BRVXVYIYOKDNGV-UHFFFAOYSA-N 397.949 4.358 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OCC(C)C)cc1)CC(O)=N2 20735110 BXHTYZZSTBNXNM-KRWDZBQOSA-N 377.448 4.129 0 40 GIAB Cc1ccc2oc(-c3cccc(NC(=O)c4cccc(-n5cnnc5)n4)c3)nc2c1 21721112 OYKPSBDQKVWKOU-UHFFFAOYSA-N 396.410 4.031 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c1 21839238 ROTOZWRINVHMEU-CYBMUJFWSA-N 381.388 4.223 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)CCCNC(=O)c2cccs2)cc1 23270933 KLXVTLKYKMKUGY-UHFFFAOYSA-N 382.485 4.393 0 40 GIAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1 24149504 KFMDTEYDFYFWLS-HNNXBMFYSA-N 394.544 4.185 0 40 GIAB O=C(CCc1ccc2ccccc2n1)OCc1ccc(C(=O)N2CCCC2)cc1 24194215 PFEHOXGTGPTUQN-UHFFFAOYSA-N 388.467 4.147 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3cc(C)cc(C)c3)n2)cc1 28287414 UMYQRAPYKJOADF-UHFFFAOYSA-N 383.473 4.238 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(C)nc4onc(C)c34)o2)cc1 28478171 RIUJRSNPPSFGMD-CYBMUJFWSA-N 378.388 4.116 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C3CCCC3)cc2C)cc1 30858097 MUWRSUKCLWVBSH-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCCO2 32284985 ONPRLIQHDSJUMS-GFCCVEGCSA-N 376.250 4.101 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3cccc(NC(C)=O)c3)CC2)cc1 32857556 TYLMCILLGURNQQ-UHFFFAOYSA-N 380.488 4.139 0 40 GIAB Cc1cc(OCC(=O)N[C@H]2CCC[C@H]2n2ccnc2)c(C(C)C)cc1Cl 32915549 LUWWWJCCUNUKFF-ZWKOTPCHSA-N 375.900 4.257 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3nc(N)sc32)c1OCc1ccccc1 36354717 NBVLGZVGAWICJN-AWEZNQCLSA-N 381.457 4.437 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 36420460 KWOYVXFZQXERPH-NQIIRXRSSA-N 394.515 4.171 0 40 GIAB Cc1noc(C)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1 36616406 UPEOZZHNJXJUQK-UHFFFAOYSA-N 387.443 4.463 0 40 GIAB C[C@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccccc2C1 37181219 UCECNUBNNQQYPN-CQSZACIVSA-N 381.476 4.335 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cccc(NC(C)=O)c3)ccc2s1 40082315 XJUYRBSHGKDXGV-UHFFFAOYSA-N 382.441 4.289 0 40 GIAB O=C(NCCSCc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F 40096752 ZIICFNQBHBKQDM-UHFFFAOYSA-N 376.350 4.437 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)NC[C@@H](Nc1ccccc1)C(C)C 43963808 BISSMBJIKDRECG-JOCHJYFZSA-N 384.568 4.341 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1csc(NCc2ccco2)n1 44892570 MYJGTXKZYVWYRR-UHFFFAOYSA-N 397.485 4.043 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)N3CCn4cccc4[C@@H]3c3ccccc3)ccc21 44977458 WAWRVZJINCGQEL-DEOSSOPVSA-N 399.494 4.033 0 40 GIAB Cc1cccc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c1C 46058009 VBDVFHMAZAZCAJ-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2-c2nc(C3CC3)n[nH]2)c1C 47421076 BEWLEYQVFZAPFW-UHFFFAOYSA-N 377.448 4.057 0 40 GIAB CN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(Cl)cc1 49336436 GQWJIGBPYGRMFP-UHFFFAOYSA-N 378.650 4.067 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2cc(-c3nc(C4CC4)no3)ccn2)c1 49405426 VQKKYGCKFNNBFN-UHFFFAOYSA-N 380.473 4.357 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)NCC2(c3ccccc3)CC2)c(OC)c1 59291936 LVFDVLDGGBNXOZ-HXUWFJFHSA-N 380.488 4.282 0 40 GIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1ccc(O)c(Cl)c1 61634130 LBWOQGPVTILEDI-UHFFFAOYSA-N 391.858 4.374 0 40 GIAB COc1ccc(CN2CCC[C@H](c3nc(N)ncc3-c3ccc(F)cc3)C2)cc1 72345902 TZRIAGSSDBEOEM-SFHVURJKSA-N 392.478 4.253 0 40 GIAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)cc1 100155876 IYRXRQYIECFDOU-IZAXUBKRSA-N 390.487 4.452 0 40 GIAB CCCCSc1nnc(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 107082287 DPCFEEWVISBRGX-XUXIUFHCSA-N 385.624 4.463 0 40 GIAB Cc1nn2c(C(F)(F)F)ccnc2c1/C=C/C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 107480444 OVTOPZYBGDGXTR-ABVKQNHZSA-N 392.425 4.011 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 218977925 BGGWVWSJTLEVMM-SFHVURJKSA-N 391.467 4.472 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cccc(C)c3C)n2)c1 219311763 DEEAMVSJFISTAF-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2c1 223254242 BPEUACPZKHWKHW-HNNXBMFYSA-N 381.497 4.377 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 223718744 AYAGRXNCSNKJIW-JOCHJYFZSA-N 394.559 4.302 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223818062 GAYAXCSNCIHNGX-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB O=C(Cc1ccc(Cl)cc1F)NCc1nc(-c2cccc(Cl)c2)no1 224014467 MAJHERDPLFOFHB-UHFFFAOYSA-N 380.206 4.041 0 40 GIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 224073981 NKVATGUMVSIJKK-QFIPXVFZSA-N 398.522 4.134 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccccc3Cl)CC2)cc1 224530429 GNAFIQQXJYOYKQ-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CCCSc1nnc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)s1 224797100 YDJRVFKHPQXLDQ-GFCCVEGCSA-N 377.535 4.325 0 40 GIAB CCOc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 225475375 AFHLOTWELPPZIC-CYVLTUHYSA-N 376.412 4.088 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2cc(C)c3nc(N)sc3c2)c(Cl)c1 226311922 CAGBXPINCJFGMU-UHFFFAOYSA-N 375.881 4.475 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)c2ccc(Cl)cc2Cl)cc1 238901119 LBNYZIAHFFAQQN-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2ncccc2C)o1 257216805 CWDGVJAXRIMPOV-LJQANCHMSA-N 391.471 4.345 0 40 GIAB CN(C)C(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2CC2)CC1 257269684 MQYDBPJTPUFKHW-UHFFFAOYSA-N 396.556 4.065 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)[C@H]3CC=CCC3)CC2)on1 257273511 NGWNPUKQVOBSKU-FHWLQOOXSA-N 394.519 4.495 0 40 GIAB Cc1cccc(CN2CC[C@]3(C2)Cn2c(-c4ccc(F)cc4)cnc2CO3)c1 306128178 GTHFBAYOYFTYEF-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB CCCC1([C@H](O)C/C=C/[C@H]2[C@H](C/C=C/CCCC(=O)O)C(=O)C[C@H]2O)CCC1 504685876 HJVBXPOYFHMZAS-VFIJQSRNSA-N 392.536 4.031 0 40 GIAB CCn1c([C@@H]2CCCN2C(=O)c2cnc(OC)c(Cl)c2)nc2ccccc21 585081100 PMYXIXMVVYUZDM-KRWDZBQOSA-N 384.867 4.091 0 40 GIAB CCOc1ccc(Oc2ccccc2NC(=O)N2CC[C@@H](O)C(F)(F)C2)cc1 665204859 QXDXUCAZKSNFIV-GOSISDBHSA-N 392.402 4.111 0 40 GIAB COc1ccccc1NC(=O)NC[C@@H]1[C@@H](C)C[C@@H]2[C@H]1CC(=O)N2C1CCCCC1 1775964316 FGBFWVSTUAQYTE-WOGUSJMUSA-N 399.535 4.023 0 40 GIAB biogenic,in-vitro CCCc1nnc(NC(=O)/C=C/c2cc(Br)ccc2OCC)s1 941517 LZQLLBQFJJREBX-RMKNXTFCSA-N 396.310 4.304 0 40 GIAB CC(C)c1ccc(OCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 943432 BLZFXNRNMBGBGH-UHFFFAOYSA-N 378.424 4.390 0 40 GIAB biogenic O=C1CS[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccccc1 1387935 MLWXRXLVUXEDNK-QHCPKHFHSA-N 386.476 4.166 0 40 GIAB CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1NCc1ccc(Cl)cc1 1400952 CEMIVXXXJAZRSK-UHFFFAOYSA-N 382.851 4.289 0 40 GIAB CCCCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 2179457 BODAOICTDNTKTH-JOCHJYFZSA-N 382.529 4.033 0 40 GIAB COc1cc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)cc(OC)c1OC 3292222 WDECQOSDCKAWOR-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)C(C)C)c2ncnn21 4816929 AVKKDXVZLDBPJF-VQTJNVASSA-N 390.487 4.319 0 40 GIAB Cc1cccc(NC(=O)CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)c1C 4966650 SHYHQPLEWJDOAC-UHFFFAOYSA-N 384.907 4.490 0 40 GIAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)c3ccc[nH]3)[nH]c(=O)c12 5165848 LQBSOFXPEOODBJ-JTQLQIEISA-N 375.519 4.185 0 40 GIAB COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 5383722 GSNCVKZTSGJSJY-CYBMUJFWSA-N 386.517 4.259 0 40 GIAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)ccc1Br 5756245 SLSHAVVFWJHPAN-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 6376810 UGEQTFOHZBTLRB-QAPCUYQASA-N 378.472 4.394 0 40 GIAB Cc1cc(C)c2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3Cl)sc2c1 6588859 AAAVOBBVQMOJDS-UHFFFAOYSA-N 396.877 4.066 0 40 GIAB Cc1ccc([C@]23CCC(=O)N2[C@@H](C(=O)Nc2ccc4c(c2)CCC4)CS3)cc1 6625754 JFGFLXINNYAKLZ-NFBKMPQASA-N 392.524 4.013 0 40 GIAB Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c(C)c1 6680489 NXDSTLDWTPFLQM-UHFFFAOYSA-N 392.546 4.100 0 40 GIAB C[C@H]1CCCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(F)cc2)C1 6757848 YWYXIRHOUSYMAI-HNNXBMFYSA-N 394.446 4.270 0 40 GIAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(Br)cc2)C1=O 6823842 VDZFQWNIWIULJA-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C(=O)O)o1 7603738 BWJAQCVHZPNNIN-ZDLGFXPLSA-N 393.424 4.047 0 40 GIAB Cc1cccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c1C 7688015 YCGJKBVJNLOJKI-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1 7781458 GTTUGYIBQWHNOI-UHFFFAOYSA-N 375.446 4.210 0 40 GIAB CCOc1ccc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 7843332 UKHZGZJNFVPMLW-UHFFFAOYSA-N 381.501 4.022 0 40 GIAB C[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)c1ccccc1Cl 7938954 NVYSWSNWUADPNY-ZDUSSCGKSA-N 377.893 4.438 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(-c2ccc(F)cc2)o1 7963166 LESFJJYLYMPKNU-UHFFFAOYSA-N 386.810 4.450 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2c(C)cc(C)cc21 8047825 SQVAQLDAZFSKLL-QFIPXVFZSA-N 388.467 4.059 0 40 GIAB C[C@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1 8238000 SWBGXEUSWCVJAN-ZDUSSCGKSA-N 391.876 4.127 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(COc2ccccc2)cc1 8314240 LAWANTFYWYFHKS-UHFFFAOYSA-N 392.430 4.115 0 40 GIAB CCCn1cc(C(=O)Nc2cccc(C)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661517 VBFMQCPJSDWJIF-UHFFFAOYSA-N 386.455 4.110 0 40 GIAB Cc1ccc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)cc1 9884387 VWMSQPCYORUAIU-GOSISDBHSA-N 377.444 4.153 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CCCn3c(=O)oc4ccccc43)sc2c1 9885382 QEOAVWICJIBTDR-UHFFFAOYSA-N 381.457 4.240 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc3cc(Cl)ccc3nc2C)c(C)c1 10133236 TZTDQHNKLDBFEI-UHFFFAOYSA-N 395.890 4.490 0 40 GIAB CC(C)c1ncc(CN2CCC(c3nc4ccc(F)cc4cc3N)CC2)cn1 12087929 SINREIBFFMHVEC-UHFFFAOYSA-N 379.483 4.249 0 40 GIAB CCOc1ccc2[nH]c(C(=O)N3CCC[C@@](O)(c4ccc(F)cc4)CC3)cc2c1 12251693 GFPWXSPYCJEQIT-QHCPKHFHSA-N 396.462 4.220 0 40 GIAB CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CC(C)(C)C)s1 12442908 CCGZSKNQIROUOB-UHFFFAOYSA-N 377.535 4.023 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc(Cl)c1OC 12578785 KZDLZBZEOIDOHM-MRXNPFEDSA-N 385.851 4.211 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)NCc1ccc(COCC(F)(F)F)cc1 12700842 HPXKEUBKWJLIKJ-UHFFFAOYSA-N 376.378 4.106 0 40 GIAB c1ccc2oc(N3CCN(Cc4csc(-c5ccsc5)n4)CC3)nc2c1 12811905 BUFVYGWHNNIWMC-UHFFFAOYSA-N 382.514 4.335 0 40 GIAB COC(=O)c1ccc(NC(=O)CCCc2ccc(Br)s2)cc1 12875268 UPSFHMKSCARIGT-UHFFFAOYSA-N 382.279 4.259 0 40 GIAB CC(=O)N(c1nc(COc2ccccc2C(N)=O)cs1)c1cccc(C)c1C 12971581 LNPWKTLUHCXXLA-UHFFFAOYSA-N 395.484 4.122 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 12982042 DCLNASGPUAAOBC-UHFFFAOYSA-N 397.475 4.162 0 40 GIAB COc1ccc(-c2csc3ncnc(N[C@@H](C(N)=O)c4ccccc4)c23)cc1 12983038 OYUKOISXPGLWQG-GOSISDBHSA-N 390.468 4.005 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12992721 GIPDWGBNOLXYLY-UHFFFAOYSA-N 394.496 4.284 0 40 GIAB CC(=O)c1cc(Br)ccc1OCC(=O)N1CCC[C@H]2CCCC[C@@H]21 14197350 WPEAFROGXXCDEA-PBHICJAKSA-N 394.309 4.212 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 16142128 MCWPFTLRRHKWIS-UYAOXDASSA-N 396.512 4.252 0 40 GIAB CC(C)CC(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19446196 LPRPZEHSMBKWCT-QHCPKHFHSA-N 398.572 4.311 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1C[C@H](C)N1CCCCC1 19719654 APDLFQPYJGCACV-INIZCTEOSA-N 381.499 4.366 0 40 GIAB COc1ccc(CCNC(=O)CSCc2cccc(Br)c2)cc1 20238299 XBSHPSLARATMOC-UHFFFAOYSA-N 394.334 4.050 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)ccc3nsnc23)cc1Cl 21595473 YEWJDCPMICULSA-UHFFFAOYSA-N 397.312 4.433 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccc(NC(=O)c4ccco4)s3)cnc21 23700098 QCSLVPHFTNDLFT-UHFFFAOYSA-N 395.444 4.171 0 40 GIAB O=C(c1cc(-c2ccccc2Cl)[nH]n1)N1CCO[C@H](c2ccc(F)cc2)C1 25109337 VMHYJPDMEPOLIM-IBGZPJMESA-N 385.826 4.083 0 40 GIAB COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(Cl)cc13)CC2 25479929 XINFTAXPWNWGIM-UHFFFAOYSA-N 399.874 4.330 0 40 GIAB aggregator CCN(C(=O)CCc1nnc(-c2ccccc2)o1)c1nc2ccccc2s1 32747558 XCLOMHGOBWIGIY-UHFFFAOYSA-N 378.457 4.332 0 40 GIAB COc1ccc([C@H](CNC(=O)[C@H]2CCCc3ccccc32)N2CCCCC2)cc1 32759024 PAVHRJCDVRXTBY-ZEQRLZLVSA-N 392.543 4.459 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 32896600 DPLJKSZLSKHBJU-SFHVURJKSA-N 395.547 4.142 0 40 GIAB COCCN1C(=O)c2[nH]nc(-c3ccco3)c2[C@@H]1c1ccc(Cl)cc1Cl 35170126 XTROJNGRBBSKFJ-KRWDZBQOSA-N 392.242 4.168 0 40 GIAB C=Cc1ccc(Cn2nc(-c3cnn(C)c3)c(Cl)c2-c2cnn(C)c2)cc1 36611640 IZBZPTMCLVHVEH-UHFFFAOYSA-N 378.867 4.029 0 40 GIAB COc1ccc(C)c2sc(N3CCN(C(=O)Nc4cccs4)CC3)nc12 38934735 KNANHIRQAQYJSB-UHFFFAOYSA-N 388.518 4.029 0 40 GIAB COc1cc(CNC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)ccc1OCCC(C)C 40112712 OWVCTJPVEXGVSQ-DFNIBXOVSA-N 387.520 4.132 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c(C)c1 44912075 QPCOKDIFLWXLTD-IBGZPJMESA-N 398.478 4.162 0 40 GIAB CC1(C)C[C@H](NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc2O1 44918281 BFGXPLDWHHYHQE-NQIIRXRSSA-N 396.506 4.456 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2OC)cc1 48022824 RAFHOIRNIMTBLN-UHFFFAOYSA-N 390.439 4.199 0 40 GIAB Cc1cc(C)nc(SCC(=O)NC2c3ccccc3Oc3ccccc32)n1 58331264 RMGSJQCKRWRIIH-UHFFFAOYSA-N 377.469 4.197 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3cc(C)ccc3C)C2=O)c1 59457335 NBJWAVLIUAYLSJ-YBFXNURJSA-N 398.484 4.427 0 40 GIAB O=C(Nc1nc(-c2ccco2)cs1)C1CN(c2nc3ccccc3s2)C1 62023087 HJNXOJPCCKTSHI-UHFFFAOYSA-N 382.470 4.088 0 40 GIAB COc1cccc(Cn2ccn3nc(-c4cccc5ccccc45)cc3c2=O)c1 67260733 RDEFYAKNPOXYCM-UHFFFAOYSA-N 381.435 4.373 0 40 GIAB COc1ccc(CN[C@@H](c2ccccc2)c2nc(C)n[nH]2)cc1OCCC(C)C 69168763 AWIIYRMEUZYNND-QFIPXVFZSA-N 394.519 4.426 0 40 GIAB O=C(NC[C@@](O)(c1ccccc1)C1CC1)NC(c1ccccc1)c1ccccc1 70969663 AFNWDMABMWOOKW-RUZDIDTESA-N 386.495 4.373 0 40 GIAB COc1ccc(NC(=O)c2cn(CCC(C)C)c(=O)c3ccccc23)c(OC)c1 71286946 IKPXIUSHWZVGBK-UHFFFAOYSA-N 394.471 4.317 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc2c(c1)CCN2C(C)=O 71844288 UZSMLHZPZHVPDI-GGAORHGYSA-N 376.500 4.394 0 40 GIAB O=C1CCc2ccc(NC(=O)c3csc(CCc4ccccc4)n3)cc2N1 72295840 BWEYNSVAAUZDEJ-UHFFFAOYSA-N 377.469 4.065 0 40 GIAB Nc1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)c2cccnc2)n1 72376954 NWBGYLRZFHJYPH-GOSISDBHSA-N 393.878 4.142 0 40 GIAB Cc1ccccc1OCC(=O)N[C@H]1CCC[C@@H](OC(=O)Nc2ccccc2)C1 77200146 WTCRFGMKCXZGLW-RBUKOAKNSA-N 382.460 4.050 0 40 GIAB COc1ccc2c(c1)c(C(=O)N1CCO[C@@H](c3ccccc3)C1)cn2C(C)C 79490833 WMKXPISNPUXXIF-JOCHJYFZSA-N 378.472 4.445 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccnc(C4CC4)n3)sc2C)cc1OC 95958400 QHBFXTNPWOMENW-UHFFFAOYSA-N 396.472 4.055 0 40 GIAB CCOc1ncc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1Cl 95958523 SLGXXGJGWKYICB-UHFFFAOYSA-N 396.834 4.033 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053463 NIRVKHMHXPFQGQ-FQEVSTJZSA-N 396.531 4.439 0 40 GIAB CC1(C)C[C@@H](NC(=O)COc2ccc(Br)cc2)c2ccccc2O1 218817664 LPNPUBOAFIIZEM-MRXNPFEDSA-N 390.277 4.247 0 40 GIAB Cc1ccccc1[C@@H]1CCN(C(=O)c2cc3ccccc3oc2=O)CCS1 219280642 GGYGIUKNPKYGGT-FQEVSTJZSA-N 379.481 4.422 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 222859454 VLJNTBUROFNXIP-KBPBESRZSA-N 382.352 4.288 0 40 GIAB Cc1ccc(CCC(=O)Nc2ccc(I)cc2)cc1C 224173164 ARWFQYJCGPHWKK-UHFFFAOYSA-N 379.241 4.479 0 40 GIAB CCOc1cc(CNC(=O)CSCc2ccc(Cl)cc2F)ccc1OC 224996775 VKBSLYRFUISFQO-UHFFFAOYSA-N 397.899 4.436 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC 225313132 MFFKZEHAPHAHJG-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB COc1ccccc1CCCNC(=S)Nc1cccc(Br)c1 225549288 JGRXMXKNIRCORB-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1 225760854 IJZYLHZWHKWZRZ-UHFFFAOYSA-N 381.457 4.414 0 40 GIAB CC(C)CSc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1 225815583 VGJLHTITDPCRCA-UHFFFAOYSA-N 391.440 4.323 0 40 GIAB Cc1ccsc1CN1C[C@H]2[C@@H](C1)N(Cc1ccc(F)cc1)C(=O)c1cccn12 306138540 SAEPEBHZLZEPOC-VQTJNVASSA-N 395.503 4.079 0 40 GIAB CCCCCOc1ccc(NC(=O)C(=O)NCc2ccc(OC(C)C)cc2)cc1 408708069 GOJAYSUXGBPOHY-UHFFFAOYSA-N 398.503 4.298 0 40 GIAB Cc1cccc(OCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)c1C 585265367 KSZFAKWZCUDXGX-UHFFFAOYSA-N 391.471 4.050 0 40 GIAB O=C1NC(=O)/C(=C/Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)S1 618254947 KPIBKZPJRKEHFH-WDZFZDKYSA-N 386.285 4.277 0 40 GIAB O=C(O)[C@H](c1cccc(Cl)c1)N1CCC(Cc2nc(C3CCC3)no2)CC1 629372117 DQEDATJTPGMIRW-SFHVURJKSA-N 389.883 4.071 0 40 GIAB COc1ccc(C[C@H](C)NC(=O)C2(c3nccc4ccccc34)CC2)cc1OC 630946647 AABAJMPRODKWKV-INIZCTEOSA-N 390.483 4.031 0 40 GIAB O=c1oc2cc(Cl)ccc2n1CCc1nc(-c2cccc3ncccc23)no1 671156753 RBYPNKZHGXDQST-UHFFFAOYSA-N 392.802 4.089 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(CCC2)[C@](F)(C(=O)O)C1 685939374 BGLSQWHSYYINTA-HSZRJFAPSA-N 395.430 4.214 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cc2cc(Br)ccc2oc1=O 2653930 BUVJFTUFBWXRDI-UHFFFAOYSA-N 388.217 4.125 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2nc3c(s2)CCCCC3)cc1 32907951 MSTSRLPHBFPXCP-UHFFFAOYSA-N 399.545 4.032 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccccn1 1362665 GEMYMUGDQBSCGA-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB CC[C@H]1CCCCN1C(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 6087419 RKNHLMNXVGFRQP-KRWDZBQOSA-N 395.528 4.225 0 40 GIAB O=C1/C(=C\c2ccc(O)c(I)c2)Sc2ccccc21 6496334 FWWRCGALPOMNHV-RIYZIHGNSA-N 380.206 4.326 0 40 GIAB Cc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1 7602735 KLHOPHLRADHJNA-UHFFFAOYSA-N 378.860 4.364 0 40 GIAB O=S(=O)(NCCSCc1ccccc1F)c1ccc2ccccc2c1 7688831 KQFYVMOWPDCTOC-UHFFFAOYSA-N 375.490 4.191 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 10275691 WIOQZZGXDVDGCV-CQSZACIVSA-N 377.506 4.041 0 40 GIAB O=C(NC1CCCCC1)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1 23411551 BLWROVSLVGKFCA-UHFFFAOYSA-N 388.515 4.115 0 40 GIAB CCOc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCC3)cc1 1081042 HRKHJDDHFCHNRD-UHFFFAOYSA-N 398.406 4.389 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1csc(-c2cccs2)n1 23740605 BQMZYPSYDCWHCY-QGZVFWFLSA-N 383.542 4.439 0 40 GIAB Cc1ccc2c(C(=O)[C@@H](C)N3CCN(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 34687788 LVACKMZWIONTTN-QGZVFWFLSA-N 379.479 4.317 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3cc(F)ccc3F)[nH]2)cc1 106587553 RNGJNVBCXOCPDR-SNVBAGLBSA-N 375.400 4.122 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 47911339 LSWCMYWBNXNRKN-FUHWJXTLSA-N 390.270 4.134 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)cc1 3209990 GLTNFIJLHUMKNE-FMIVXFBMSA-N 390.468 4.451 0 40 GIAB Cc1cc(-c2cc(C(=O)N[C@@H](C)Cc3ccco3)c3c(C)noc3n2)c(C)o1 84081679 WPAZPOHVFWCNJZ-NSHDSACASA-N 379.416 4.362 0 40 GIAB Cc1ccc(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)c(Cl)c1 44170213 KZSNEOMQMYSBTG-UHFFFAOYSA-N 388.899 4.145 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1ccc(C(F)(F)F)nc1 26435589 PJTPQINHPBVCHS-LLVKDONJSA-N 376.334 4.318 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2cc(-c3cccc(OC)c3)[nH]n2)c(C)c1 57412807 ZLUCQIVXOKJRDY-UHFFFAOYSA-N 378.476 4.492 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)n2)cc1 12648229 BOVKXXUSWOJFNA-UHFFFAOYSA-N 398.532 4.469 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 57994537 LUCAQNIQFIWJIW-AVRDEDQJSA-N 390.483 4.278 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1C 20143101 OQLUXHMYWWLXFO-UHFFFAOYSA-N 378.222 4.025 0 40 GIAB Cc1ccnc(-n2c(SCc3cccnc3Cl)nc3ccccc3c2=O)c1 58185063 SZCKIGXIAIBQMX-UHFFFAOYSA-N 394.887 4.430 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Nc2ccc(I)cc2)c1 3325236 UBBBGACJBDZLKM-LBPRGKRZSA-N 380.229 4.039 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)OCc3cc(F)cc4c3OCOC4)o2)cc1 12751052 KHMDAFADYJQOOY-UHFFFAOYSA-N 397.402 4.332 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(Cl)c1 2363160 GFKKGFQVPXQPRG-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB CC(=O)Nc1ccc(N[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl 10943694 KCCHIRJKEDCCFG-MSZXUFMWSA-N 389.927 4.184 0 40 GIAB CCCSc1nc(NCCCO)c2c3c(sc2n1)CO[C@](C)(CC)C3 2426597 GAJBYDJUFGEKND-GOSISDBHSA-N 381.567 4.229 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccccc1 11434314 JHOJYCSIVHPGLG-CQSZACIVSA-N 391.851 4.033 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Nc2ccccc2)s1 3491155 ARZZVRIRAFQYNX-CYBMUJFWSA-N 382.514 4.352 0 40 GIAB O=C(c1c(F)cccc1Cl)N1CCN(C(=O)c2cccc3ccccc23)CC1 12985111 DHNNXJWEGVHYFV-UHFFFAOYSA-N 396.849 4.231 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccco1 21902917 VSCYSGCQDJADPQ-KRWDZBQOSA-N 397.302 4.390 0 40 GIAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cccc(Br)c1 13135186 MASBKQZRLANPEL-UHFFFAOYSA-N 385.213 4.263 0 40 GIAB CC(C)COc1ccc(-c2noc(CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1 49002852 GPWXHKQPGTYFPY-HNNXBMFYSA-N 393.443 4.086 0 40 GIAB COc1ccc(-c2cnn3c(-c4cccc(N5CC(C)(C)C5=O)c4)ccnc23)cc1 4089225 OFKYFAZYDCCIGS-UHFFFAOYSA-N 398.466 4.445 0 40 GIAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2ccccc2c1=O 5204257 ZIQUXLRRYYBKGE-INIZCTEOSA-N 376.243 4.293 0 40 GIAB O=C(c1ccnc(NC2CC2)c1)N1CCC[C@@H]1c1cccc(Br)c1 65529838 FSEGGIJIJVXWFD-QGZVFWFLSA-N 386.293 4.396 0 40 GIAB O=C1CC2(CCCCC2)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 14189739 QKRORHQLOBIBPV-INIZCTEOSA-N 383.517 4.100 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1C 4610668 PHHSECPEHWEUOT-CQSZACIVSA-N 388.261 4.024 0 40 GIAB O=C(Nc1ccccc1)c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1 5563453 NBRPUOJNKYWPLP-UHFFFAOYSA-N 395.418 4.443 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1Cl 5980774 ZPSWRCIUVXSFHU-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)Cn2cnc3sccc3c2=O)c2ccccc21 7226243 QLNQRDFRTYGEOB-UHFFFAOYSA-N 399.475 4.500 0 40 GIAB CSc1ccc(Cl)c(C(=O)Nc2ccccc2N2CCN(C)CC2)c1 7719050 CGUGJVOZBDPZAX-UHFFFAOYSA-N 375.925 4.066 0 40 GIAB C[C@@H](C(=O)Nc1ccc2oc3ccccc3c2c1)N1C(=O)c2ccccc2C1=O 7783667 PKIGQEKYELZVSK-ZDUSSCGKSA-N 384.391 4.209 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COc3c(F)c(F)cc(F)c3F)c2C)no1 8342925 NLDBVKAPVYCBJD-UHFFFAOYSA-N 382.313 4.209 0 40 GIAB C[C@@H](c1cccc(O)c1)N(C)Cc1nc(-c2ccc(Br)s2)no1 84656222 ZPHBIKSOYFFEPO-JTQLQIEISA-N 394.294 4.459 0 40 GIAB CN(C)Cc1nc(NC[C@H](O)c2ccco2)c2c(-c3ccccc3)csc2n1 95957742 YWJIECTVAVZNEV-INIZCTEOSA-N 394.500 4.158 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1 408628962 YRNWXUDMIIIFPK-UHFFFAOYSA-N 385.514 4.114 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408998328 LKHNSBAMVDKFPA-QMMLZNLJSA-N 380.488 4.081 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccco5)C4)nn3c2)c1 306126697 FCLXPJWTBGDZTN-LJQANCHMSA-N 388.471 4.378 0 40 GIAB Cc1cc(Oc2ccccc2)ccc1NC(=O)Nc1ccc(CO)c(CO)c1 1562334868 IAWZOZOHAHMTCZ-UHFFFAOYSA-N 378.428 4.416 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cccc(Cl)c1Cl 511192598 LAXIFYTWLZMDGP-UHFFFAOYSA-N 395.677 4.404 0 40 GIAB COc1ccc(-c2c(C)c3cc(OCC(=O)OC(C)(C)C)ccc3oc2=O)cc1 4340699 MAABNNVGRYXVDX-UHFFFAOYSA-N 396.439 4.498 0 40 GIAB biogenic CC(C)C[C@@H](C)n1nccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1 529057705 LWTPOGKYSPFAQH-QGZVFWFLSA-N 394.523 4.326 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1cccc(C)c1C)CC(C)(C)O2 219310422 GQDPBTPAQZLZBN-VQIMIIECSA-N 383.488 4.498 0 40 GIAB O=C(C1CCCC1)N1CC[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 72371375 OKTNYKVICAGALH-MRXNPFEDSA-N 387.911 4.191 0 40 GIAB COc1cccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)c1 71328109 XLZNZVUVYMZMEV-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB O[C@@H](COc1ccc(-c2ccccc2)cc1)COc1ccc(-n2ccnc2)cc1 562248718 XHDWMQIHVYDNEV-QFIPXVFZSA-N 386.451 4.358 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc4nc(C(C)C)[nH]c4c3)ccc12 79194124 QGBTVHDUBLAOJJ-UHFFFAOYSA-N 391.427 4.119 0 40 GIAB biogenic CC(=O)Nc1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)c1 44758701 JRCZCTVGCGTACJ-UHFFFAOYSA-N 387.439 4.458 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1nccs1 222817959 JEZNVZWPDAZIPN-ZWKOTPCHSA-N 397.573 4.327 0 40 GIAB Fc1ccccc1CSCCCNC(=S)Nc1ccc2c(c1)OCCO2 225612375 BFJJLSMGEBWUOF-UHFFFAOYSA-N 392.521 4.207 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 222974188 NXJBNHRJNGLYLL-SFHVURJKSA-N 379.460 4.169 0 40 GIAB COc1cc(C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991098 KRCPKIRLOUWYBO-UHFFFAOYSA-N 388.512 4.121 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC(C)C)c1 225508807 WBEWXGLPMZRZOB-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223090455 AEIKWDNXFNABDU-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CC(C)c1ccccc1OCC(=O)NCc1cccc(CN2CCCCC2)c1 224696497 BVXCXRFGFHJXGE-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB O=C(NC1CCCCCC1)c1snnc1-c1ccc(Br)cc1 225782227 MQPWEBHWFNGFRV-UHFFFAOYSA-N 380.311 4.420 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482347 NKKXORPXYVSWJZ-MRXNPFEDSA-N 385.851 4.172 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)N[C@@H](Cc1ccccc1)c1ncco1 653924731 YGZNWAHJCQILQV-IBGZPJMESA-N 376.460 4.380 0 40 GIAB COc1cccc(C2(NC(=O)Nc3ccc(-c4nncs4)cc3)CCC2)c1 585101406 IBKSXSWNWCMXDH-UHFFFAOYSA-N 380.473 4.415 0 40 GIAB COc1ccc2nc(C)nc(NCc3cccc(NC(=O)c4ccco4)c3)c2c1 89729852 IOQZNVWLSNSFME-UHFFFAOYSA-N 388.427 4.404 0 40 GIAB CCOC(=O)c1cc(CC)n2nc(-c3ccc(Br)cc3F)cc2n1 885767755 MIIPEUZCPXJTGS-UHFFFAOYSA-N 392.228 4.037 0 40 GIAB CCOc1ccc(NC(=O)Nc2cc(C)cn(Cc3ccccc3F)c2=O)cc1 5000855 FJHDDDFXGSFOGA-UHFFFAOYSA-N 395.434 4.387 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714114 JEBGZRYLBLDDCN-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc2ncccc12 14310985 CFCQIJHCKDYQHD-UHFFFAOYSA-N 394.784 4.144 0 40 GIAB Cc1ccc2nc(COc3ccc(NC(=O)C4CCCCC4)cc3)cc(=O)n2c1 15865510 DIVPCFMTDHAALC-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB Cc1ccc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3ccc(C)cc3)C2)cc1 16291997 CVOMZMRLIXSBKE-BGYRXZFFSA-N 378.516 4.270 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccncc3)cc2n1 19522350 PZCMSWDTSMWHRE-MRXNPFEDSA-N 375.398 4.043 0 40 GIAB Cc1ccc(Cc2ccc([C@@H]3CN(Cc4cnc(C)s4)CCO3)nc2)cc1 19692270 HEELEBPWEVIEAC-QFIPXVFZSA-N 379.529 4.319 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3O[C@@H]3CCOC3)cc2F)n1 163166391 UYFHWVMLDSGXEZ-QGZVFWFLSA-N 395.434 4.048 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Oc2ccc3oc4ccccc4c3c2)c1 30021725 LSXXTNNPIZLNIG-UHFFFAOYSA-N 381.409 4.177 0 40 GIAB Cc1ccc(SCCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1C 40049186 MNXZYUDAQGWUAV-GOSISDBHSA-N 394.544 4.235 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1O[C@@H]1CCOC1 244998642 KNPOEHJBESUYAH-LJQANCHMSA-N 376.412 4.294 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2C)cc1 3059025 PMSXDXBDTFOHHH-UHFFFAOYSA-N 397.500 4.261 0 40 GIAB COc1cccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)c1 4078309 JWAUVBCIUAWUTD-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB O=c1c2c(nc(SCc3cccc(F)c3)n1Cc1ccccc1)CCS2 4358749 LIWVLXKIPJDFRD-UHFFFAOYSA-N 384.501 4.371 0 40 GIAB O=C(c1ccc(F)cc1)N(CCCn1ccnc1)c1nc2ccccc2s1 7424406 VWMVEFBJSVQVPN-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB CC(C)CC(=O)Nc1sc(SCC(=O)NC2CC2)nc1-c1ccccc1 12442982 XASQPBIPJIQWPP-UHFFFAOYSA-N 389.546 4.165 0 40 GIAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1nccs1 16047477 NIWDGQSHYBETHQ-UHFFFAOYSA-N 393.881 4.078 0 40 GIAB COc1ccccc1C1(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1 1775970148 DIMACFXTSDMQAE-UHFFFAOYSA-N 387.483 4.037 0 40 GIAB O=C(CSc1ccncc1)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1 2086866229 TZBRARGRYMTDIF-UHFFFAOYSA-N 398.919 4.177 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CC(Oc2nc3ccccc3s2)C1 206658543 PCDHMWHQHXTRHN-UHFFFAOYSA-N 389.864 4.253 0 40 GIAB CCOc1ccc(C(=O)c2cnc3ccc(OC)cc3c2N2CCCC2)cc1 101552183 OJDDYFOOHXRHAU-UHFFFAOYSA-N 376.456 4.473 0 40 GIAB O=C(c1cncc(Br)c1)N1CCCC[C@@H](c2ccc(F)cc2)C1 211078103 FALRGJVZLKWONJ-CQSZACIVSA-N 377.257 4.393 0 40 GIAB O=C(c1cc(Nc2ccc(F)c(F)c2)c2ccccc2n1)N1CCSCC1 44169699 OQNDSGXHHOFTNO-UHFFFAOYSA-N 385.439 4.446 0 40 GIAB O=C(N(Cc1ccsc1)Cc1ccccn1)C1(c2ccccc2)CCOCC1 44446049 YQYAUPYJLZZJJE-UHFFFAOYSA-N 392.524 4.420 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 40089878 DFHAEBUCANARHU-GOSISDBHSA-N 393.487 4.345 0 40 GIAB C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCCO2 32284986 ONPRLIQHDSJUMS-LBPRGKRZSA-N 376.250 4.101 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N(Cc1cccnc1)C1CC1 32332632 YYKOXBFOCSJQAF-UHFFFAOYSA-N 397.276 4.039 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3csc(-c4ccccc4)n3)no2)cc1 32624407 PJBQNTKQPXHDII-UHFFFAOYSA-N 391.452 4.404 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccncc1 663908 KKFAICMZOZPKQG-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB Cc1ccc(CN2C(=O)S[C@H](Nc3ccc(Br)cc3)C2=O)cc1 1018887 MPNVKOXMHXWRLH-HNNXBMFYSA-N 391.290 4.391 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)ccc1Br 3304860 CVJDINWJSMLJRX-UHFFFAOYSA-N 394.250 4.131 0 40 GIAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)o2)c1C 3347935 HAPIZTRFLHSLMF-UHFFFAOYSA-N 385.489 4.166 0 40 GIAB CCOc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1OCC 3355095 OHUDRZITSMHTPV-UHFFFAOYSA-N 378.266 4.428 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)no1 3425440 NYHBRQZDVUYQFE-UHFFFAOYSA-N 393.424 4.055 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccccc32)cc1 4263981 SEQMHHWIPXAEDN-XUZZJYLKSA-N 397.434 4.044 0 40 GIAB O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cccc(C(F)(F)F)c1 4391911 XYGDZUXTEOCLGV-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccccc1C(=O)c1ccccc1 4434820 YVLHGXBOQDZOAB-UHFFFAOYSA-N 399.402 4.042 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1 4816925 FAGGWXOBIZGCLT-MOPGFXCFSA-N 376.460 4.073 0 40 GIAB CCCOc1ccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)c(OCCC)c1 4864297 FCFMEHGPTMQPJT-LJQANCHMSA-N 379.464 4.111 0 40 GIAB Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc3ccccc3[nH]2)n1 4865333 PWNYLMVAHKFTPD-UHFFFAOYSA-N 396.248 4.072 0 40 GIAB CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(Cl)cc1 4943039 OFDMGABOTUETMQ-UHFFFAOYSA-N 394.262 4.096 0 40 GIAB O=C(Nc1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 4965444 UEPKIFNEQOUMGP-UHFFFAOYSA-N 375.831 4.362 0 40 GIAB COc1ccc(C2=NN3[C@@H](CCSC)Oc4ccccc4[C@H]3C2)cc1OC 5163213 QZEZNFGDZGNBOB-DYESRHJHSA-N 384.501 4.327 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5193929 OQLZKAZHLYCAGQ-GFCCVEGCSA-N 382.222 4.060 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1cccc(C(F)(F)F)c1 5938617 BHRKRLUOLOJQQD-SECBINFHSA-N 383.351 4.468 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)N[C@H]1CCCc2ccccc21 6375959 LGNNEHMUPABHDF-QFIPXVFZSA-N 390.483 4.228 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 6386307 MAIHGZXQBZHZBO-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB CCCCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 6597307 UFBLZUGLOWGNCD-QFIPXVFZSA-N 382.529 4.381 0 40 GIAB O=C(CSc1cccc[n+]1[O-])N1c2ccccc2SC[C@@H]1c1ccccc1 6648402 VHBQQCLHOGEGIT-GOSISDBHSA-N 394.521 4.292 0 40 GIAB Cc1c(C(=O)Nc2ccccc2F)sc2ncc(C(=O)c3ccccc3)n12 6664934 CMCHTPYINTUUNO-UHFFFAOYSA-N 379.416 4.327 0 40 GIAB N#C/C(=C/c1cccn1-c1ccc(Br)cc1)C(=O)NC1CCCC1 6971142 IBVRCKLPQQJNFD-OWBHPGMISA-N 384.277 4.206 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1ncn[nH]1)c1ccccc1 7603884 ARRUWLMCQDZUPX-AWEZNQCLSA-N 378.379 4.296 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(F)c1 8330219 LJVVONXNVBQUAN-UHFFFAOYSA-N 379.435 4.213 0 40 GIAB COc1ccc(-c2nnc3sc(-c4cnn(-c5ccccc5)c4C)nn23)cc1 8715087 PNLDBZAYEBWPQG-UHFFFAOYSA-N 388.456 4.023 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NC[C@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1 8839349 OIYOZOBQYQAAQN-SFHVURJKSA-N 385.439 4.270 0 40 GIAB COc1ccc(CC(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccccc2)cc1 9209465 COGMSWRFOWWZLS-UHFFFAOYSA-N 398.462 4.313 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)N[C@@H](c2ccccc2)C2CC2)c(C)c1 9876013 QCARXCWJXWKLOE-QFIPXVFZSA-N 379.504 4.343 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10372032 ZZFUWIHQRZEENL-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CSc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1 10543366 VZDNPDWAOYDKDE-UHFFFAOYSA-N 379.547 4.107 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1 10970357 IFDBTKRSIWHHKA-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc2c(c1)OCCCO2 10985576 SPHPPYQLPLQLAE-UHFFFAOYSA-N 395.484 4.310 0 40 GIAB CC(C)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)cc1 12752453 BIQFZNJUZXXRCX-UHFFFAOYSA-N 392.546 4.298 0 40 GIAB COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(-c2ccccc2Cl)s1 12789111 RUHOCCVPOWVQBZ-INIZCTEOSA-N 376.865 4.212 0 40 GIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2cc(F)ccc2[nH]1 12849169 WNSVWDRVDBMDMG-UHFFFAOYSA-N 385.870 4.355 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2c1 12874094 MQQQAQZYZROQPE-UHFFFAOYSA-N 394.349 4.014 0 40 GIAB CC[C@H](NC(=O)CN(C)Cc1ccc(C)o1)c1ccc(Br)cc1 12881679 FCTPHWYOXWUNNY-KRWDZBQOSA-N 379.298 4.050 0 40 GIAB C=C1c2ccccc2C(=O)N1CCC(=O)N1CC[C@@H](C)Sc2ccccc21 12897054 OIQWMXYSSPACAH-OAHLLOKOSA-N 378.497 4.421 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977698 IYKOJINCKOPZQX-BSFBHTCNSA-N 396.531 4.231 0 40 GIAB O=C(O)/C=C/c1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1 12993163 ABEQTBZUOLSPCG-XCVCLJGOSA-N 380.425 4.072 0 40 GIAB COc1ccc2cc(CN(C)C[C@H]3COc4ccccc4O3)c(Cl)nc2c1 14672841 VDKIRGCPFOTMBR-KRWDZBQOSA-N 384.863 4.169 0 40 GIAB C[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1CCCCCC1 16751089 WKYWSQCYVVYKGE-INIZCTEOSA-N 384.476 4.276 0 40 GIAB COc1cc(C2SCCS2)ccc1OC(=O)c1cc(=O)[nH]c2ccccc12 18699015 GDSCLJNERVERJT-UHFFFAOYSA-N 399.493 4.235 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)C[C@H]1C=CCC1 19017479 VXCLCHTYQUNVEK-IVDSKFSHSA-N 398.522 4.268 0 40 GIAB Cc1cc(Cc2ccccc2F)cc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 19691693 HBMOQQDRDUBGGH-QFIPXVFZSA-N 382.479 4.005 0 40 GIAB O=C(c1ccccc1)N1CCC[C@@H]1c1cc(CCOc2ccc(F)cc2)[nH]n1 19703660 UAZTXUASZFQPIR-OAQYLSRUSA-N 379.435 4.148 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20495245 CHZOZBGHFMPZPF-NRFANRHFSA-N 386.923 4.463 0 40 GIAB CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccccc1Cl 21188730 IUXPGRYEBZZJGH-UHFFFAOYSA-N 394.743 4.375 0 40 GIAB CC1CCN([C@H](c2ccco2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852600 BAZQXYLUEDIDGP-OAHLLOKOSA-N 384.461 4.171 0 40 GIAB CC(C)(C)c1csc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)n1 23137143 BGKJJMUVVYLDSW-UHFFFAOYSA-N 377.941 4.052 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1 24030687 KNECWQKIKNUNPG-UHFFFAOYSA-N 392.499 4.259 0 40 GIAB CC1(C)Cc2c(sc3nc(NCc4ccco4)n4c(=S)[nH]nc4c23)CO1 24544782 DLEQEBSUKFXFBB-UHFFFAOYSA-N 387.490 4.058 0 40 GIAB CCN(C(=O)CSc1nnc(C2CC2)n1Cc1ccco1)C1=CCCCC1 24722974 HKUQJWMGCRSRLO-UHFFFAOYSA-N 386.521 4.195 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc2c3c(cccc13)CC2 27158519 ZCZJXCIABPNJIL-UHFFFAOYSA-N 398.506 4.495 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(-c2ccc(Cl)cc2)on1 27336197 AUFLXRAKGNWGON-QGZVFWFLSA-N 385.851 4.155 0 40 GIAB Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc(=O)c2cc1C 28288415 ZUZNQDUYMRGGKJ-SFHVURJKSA-N 398.890 4.096 0 40 GIAB Cc1cc(C)c2c(n1)sc1c(SCC(=O)Nc3nccs3)ncnc12 31816490 GHFOJBZWSHJVNU-UHFFFAOYSA-N 387.515 4.044 0 40 GIAB CCN(CC)C(=O)COc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1Cl 31955384 AEEHDCZTRSVOPD-UHFFFAOYSA-N 396.821 4.118 0 40 GIAB COc1cc(CNCCCc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 38478227 SCRFURNYKRHJEA-UHFFFAOYSA-N 383.410 4.454 0 40 GIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1nccs1 40128185 JUOCRTADMWFQNC-UHFFFAOYSA-N 380.395 4.146 0 40 GIAB O=C(Nc1nn2c(-c3cccc(F)c3)nnc2s1)c1ccc(F)c(Cl)c1 41076540 MYLQUMIXYQIZRF-UHFFFAOYSA-N 391.790 4.037 0 40 GIAB CC(C)C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 43007638 QMPFBSAFGBAYEJ-UHFFFAOYSA-N 385.316 4.149 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)[C@@H](C)Oc1cccc(C(C)(C)C)c1 44341508 DJIHHCFCOWEZHC-OAHLLOKOSA-N 389.517 4.102 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)ccc1O 44889987 MJJRVKSERGATNF-AWEZNQCLSA-N 396.374 4.152 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)NCc2cccnc2-n2ccnc2)cc1 44899480 JBYIJGMOHFZYQC-UHFFFAOYSA-N 392.503 4.040 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1ccc(OC[C@H]2CCCO2)cc1 46507989 IXEXVWPHFZWUME-QGZVFWFLSA-N 384.457 4.142 0 40 GIAB O=C(C1CCCCC1)N1CC[C@H](c2nnc(Cc3c[nH]c4ccccc34)o2)C1 49171030 BKUDFAJTUFABKF-INIZCTEOSA-N 378.476 4.038 0 40 GIAB biogenic,in-vitro C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1 56435931 BTMHKSCDULWCGY-LLVKDONJSA-N 381.259 4.101 0 40 GIAB O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCCc2ccccc21 58151226 NKMWQFSSFYVCSP-UHFFFAOYSA-N 382.419 4.080 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5)CC4)[C@H]3C=C12 59410484 ATTPURVGODAPOY-SWXWDQRWSA-N 392.543 4.043 0 40 GIAB biogenic COc1ccc(NC(=O)NCCc2nc(-c3ccc(OC)cc3)cs2)cc1 72264884 QNVYPLNZGKNPBX-UHFFFAOYSA-N 383.473 4.192 0 40 GIAB CN1CCC[C@@H](c2cccc(CC3(C(=O)NC4CCCCC4)CCOCC3)c2)C1 72372248 ARMOZYVENJUXCO-JOCHJYFZSA-N 398.591 4.284 0 40 GIAB Cc1cc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)c(C)s1 72392788 HDOKWAQPGLBPBA-UHFFFAOYSA-N 380.517 4.302 0 40 GIAB Cn1ccnc1CC1CCN(C(=O)Nc2cccc(-c3nccs3)c2)CC1 95431000 NJATYQGMPBBMOC-UHFFFAOYSA-N 381.505 4.030 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)c3ccc(Cl)cc3Cl)n2)c1 95482189 NBMMPNBSSNDCTP-UHFFFAOYSA-N 392.242 4.324 0 40 GIAB COc1cccc(C(=O)c2coc3ccc(OCC(=O)N4CCCCC4)cc23)c1 96101418 KEWYRNFFLMGISQ-UHFFFAOYSA-N 393.439 4.064 0 40 GIAB Cc1nnsc1C(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 96124440 IFXJZCMOJXQCDI-UHFFFAOYSA-N 394.485 4.361 0 40 GIAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1onc(-c2ccccc2)c1C(=O)O 96296914 MZIRQKLGQHQYEI-TWLOVUBOSA-N 394.471 4.433 0 40 GIAB biogenic,in-vitro O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1Cl)c1ccccc1 100100607 FVUYXMKSDYBOLV-IYBDPMFKSA-N 380.831 4.048 0 40 GIAB COc1cccc(CNC23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)c1OCc1ccccc1 101211186 YXVBZMIRKOUTQV-SCAKWATOSA-N 393.527 4.448 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@H]2C1 102592254 OOTDHARVYWXTCG-SFTDATJTSA-N 388.467 4.401 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1C 219521737 JSKNXPPVMJWVIJ-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 222954261 AOMNPRZFQLRPGB-HXUWFJFHSA-N 382.504 4.485 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223141222 XPZCDMIMHCOWLP-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)[nH]n2)cc1Cl 223253555 WMEWTIXKDXRDOK-UHFFFAOYSA-N 391.880 4.238 0 40 GIAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1 223471925 WEOGDLMCQQQYSX-HSZRJFAPSA-N 390.458 4.232 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1 224097130 FXKOFKFIBIENOM-OAHLLOKOSA-N 392.293 4.028 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc(C)c3)c2)cc1 224259868 ZTIUEHKDUGDQFA-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224627913 RVNBTBGGWALUJM-UHFFFAOYSA-N 396.242 4.495 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225449563 BRSNSUGVINLELR-NHCUHLMSSA-N 394.559 4.220 0 40 GIAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN(C)C)cc1 225695908 LYMIBNKLRQYIPC-UHFFFAOYSA-N 378.557 4.433 0 40 GIAB O=C(N[C@@]1(C(=O)O)CC12CCCC2)OCC1c2ccccc2-c2ccccc21 256050786 GMWZZNJUPJMDKO-HSZRJFAPSA-N 377.440 4.313 0 40 GIAB CN(C)C(=O)c1sc2nc([C@H]3CCCCN3C3CCCCC3)ccc2c1N 257203076 AOOVYXDLTFPWCY-QGZVFWFLSA-N 386.565 4.440 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)C3CCCCC3)CC2)on1 257322826 WHOCIPDMXUKCAF-QAQDUYKDSA-N 384.524 4.354 0 40 GIAB Cc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 408863939 RTHZQVXVGFINPT-UHFFFAOYSA-N 399.538 4.247 0 40 GIAB COc1ccc(C(=O)C2CCN(Cc3ccc(C(=O)O)c(Cl)c3)CC2)cc1 568060639 JBQYRWABJRKRAG-UHFFFAOYSA-N 387.863 4.142 0 40 GIAB OCCn1c(Cn2c(Cc3ccccc3)nc3ccccc32)nc2ccccc21 8715445 ZVCSFUWYPSUNME-UHFFFAOYSA-N 382.467 4.017 0 40 GIAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCC(C)C)c(=O)[nH]c2c1C 931846 VBCFPRGJHYOGRU-UHFFFAOYSA-N 397.544 4.271 0 40 GIAB CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)cc1 932104 XVBWWSCDKIKKSV-UHFFFAOYSA-N 399.454 4.045 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nc3ccccc3c2=O)c(C)c1 33397847 NWPJWQTTZAHTEU-UHFFFAOYSA-N 389.480 4.306 0 40 GIAB C[C@]12C[C@H](NC(=O)N1c1cc(F)ccc1F)c1cc(Br)ccc1O2 4852796 FCDQLECNOSUTSA-GUYCJALGSA-N 395.203 4.497 0 40 GIAB COc1ccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc1OC 4943520 KNLNWBAEFDACIV-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB O=C(CSc1nnc(CNc2ccc(F)cc2)o1)Nc1ccccc1Cl 4996634 YFOAAXMYPDZYGY-UHFFFAOYSA-N 392.843 4.205 0 40 GIAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)C(C)C 6044219 ZNXSNMNEDIXVCO-UHFFFAOYSA-N 399.516 4.033 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3cc(C)cc(C)c3C)n2)cc1 7759676 CJXJVPIXIZXXPW-UHFFFAOYSA-N 379.460 4.008 0 40 GIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCCc3ccccn3)cc2)o1 22319468 GKMRDNRRFPYFAA-UHFFFAOYSA-N 384.439 4.080 0 40 GIAB O=C(OCc1ccc(F)cc1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 7988905 MZGAJQHXAOOHFU-UHFFFAOYSA-N 392.382 4.185 0 40 GIAB CCc1ccc(OCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 8395374 URLCIEHCRYNYLV-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB CCOc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)cc1 8476362 VYLVNIXMIOAJKO-UHFFFAOYSA-N 398.466 4.263 0 40 GIAB O=S(=O)(CCN(Cc1ccco1)Cc1ccco1)c1ccc(Cl)cc1 23200288 JOSNUKLCOJMIGB-UHFFFAOYSA-N 379.865 4.002 0 40 GIAB O=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)Nc1nccs1 12406630 ZCBOLQYAEPHKHK-UHFFFAOYSA-N 385.392 4.346 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(O)c3ccc(Cl)cc3n2)c1 23466517 AQTJVJYNMBXKFU-GOSISDBHSA-N 399.878 4.343 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2nnc(C)s2)cc1 61719685 KGFGOZJEOFDCSX-UHFFFAOYSA-N 397.485 4.022 0 40 GIAB CCOC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 9062349 AOCVFJUNYIZRFU-UHFFFAOYSA-N 398.444 4.034 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 9063417 GPKIJRGYOWKIIF-UHFFFAOYSA-N 385.895 4.149 0 40 GIAB O=C(Nc1ccccc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 27662865 ZIETZEOHJJKRIE-FQEVSTJZSA-N 394.496 4.061 0 40 GIAB CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3)C(=S)N21 2140125 MVQQRGBWMFATAM-ICSRJNTNSA-N 375.497 4.423 0 40 GIAB biogenic CCCCOc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Cl 27823885 TYOHPIAGHGUJRD-UHFFFAOYSA-N 375.277 4.368 0 40 GIAB COc1cccc(-c2n[nH]c(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)n2)c1 21098793 QBEMDWHNJVPKDX-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB Cc1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)n(C2CCCC2)n1 28243290 MLESEZRFIWPYRE-UHFFFAOYSA-N 378.480 4.026 0 40 GIAB CCCSc1nnc2n(CCC)c3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 2385960 GIQJZYRRNNOWRE-UHFFFAOYSA-N 382.533 4.304 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 2313615 NNLCYKRYQXUCMU-UHFFFAOYSA-N 386.451 4.297 0 40 GIAB O=S(=O)(c1ccc(F)c2ncccc12)N(Cc1ccco1)c1ccccc1 48354205 OYKSSQUDVJMJES-UHFFFAOYSA-N 382.416 4.362 0 40 GIAB O=C(Cc1cccc(F)c1)N1CCC[C@H]1Cc1ccc(Br)cc1 48374660 CUHOURVIJZQNOT-SFHVURJKSA-N 376.269 4.364 0 40 GIAB O=C(NC1CCCCCC1)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401787 GVRFQSMMRKCMQU-UHFFFAOYSA-N 394.519 4.324 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21 13548829 VWEIEKSMONCZIE-YOEHRIQHSA-N 379.268 4.202 0 40 GIAB CC(C)c1ccc(NC(=S)N2CCCC[C@H]2CCN2CCOCC2)cc1 13736367 PJBMIHHDYCGGFV-FQEVSTJZSA-N 375.582 4.084 0 40 GIAB O=C(c1cccc(F)c1)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 5158525 VNFACUMJHRYIQV-RZFNWQHOSA-N 397.446 4.063 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 5215411 BQFDYFYCLFRASN-XJUOHMSHSA-N 383.463 4.343 0 40 GIAB C[C@H](Sc1cccc[n+]1[O-])c1nc2scc(-c3cccs3)c2c(=O)[nH]1 6371014 PSPMGDZSOFKUNP-JTQLQIEISA-N 387.511 4.200 0 40 GIAB Cc1occc1-c1nn2c(Cc3ccccc3OC(F)(F)F)nnc2s1 71288180 DPKGYFCJUJQFTR-UHFFFAOYSA-N 380.351 4.244 0 40 GIAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccccc2F)cc1 7977758 BQCNQVWMUXUGHJ-UHFFFAOYSA-N 391.446 4.115 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)CCc1ccc(-c3ccccc3)o1)OCO2 8037016 WDVMJLPCEKNAKG-UHFFFAOYSA-N 377.396 4.449 0 40 GIAB Cc1cccc(NC(=O)Cc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)c1 8209471 FMXWUKYZXOLDTD-UHFFFAOYSA-N 377.469 4.184 0 40 GIAB COc1ccc(/C=C/c2nn3c(COc4ccc(F)cc4)nnc3s2)cc1 8393470 VQFVSHLBQVABHH-NYYWCZLTSA-N 382.420 4.083 0 40 GIAB O[C@H](COc1cccc2ccccc12)CN1CCN(c2ccccc2Cl)CC1 29589829 DYMSKKWHGDKENB-IBGZPJMESA-N 396.918 4.055 0 40 GIAB Cc1ccc(-c2ccsc2C(=O)NC2CCN([C@@H]3CCCC[C@@H]3O)CC2)cc1 95427338 ZDSSODIEHMEESA-RTWAWAEBSA-N 398.572 4.221 0 40 GIAB Cc1c(C(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)cnn1C1CCOCC1 95980890 DSNRBBONOHSCLA-UHFFFAOYSA-N 396.422 4.122 0 40 GIAB O=C1N/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N1c1cccc(Cl)c1 409104142 FBQZPOZVTOMDFO-GHRIWEEISA-N 385.851 4.411 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 29507486 RKZHZFIUUCCZQJ-UHFFFAOYSA-N 396.468 4.493 0 40 GIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2Cl)c(F)c1F 408628404 SOSFXFNEWAEFBC-UHFFFAOYSA-N 392.761 4.032 0 40 GIAB CCOc1ccccc1CNC(=O)COc1ccc(CC)cc1Br 30858590 YHWCGVXAFHWJIN-UHFFFAOYSA-N 392.293 4.105 0 40 GIAB COC(=O)c1cc(NC(=S)Nc2cccc(C(C)C)c2)cc(C(=O)OC)c1 71760711 JNTZGNUYTIMJGM-UHFFFAOYSA-N 386.473 4.192 0 40 GIAB Cc1sc2ncnc(OCC(=O)N[C@H](C)c3ccccc3Cl)c2c1C 39562484 OEASYLMKRPEWEP-LLVKDONJSA-N 375.881 4.218 0 40 GIAB COc1ccccc1SCC(=O)N(C)c1ccc(Br)cc1F 121466443 WZHNGYBREZXDJJ-UHFFFAOYSA-N 384.270 4.352 0 40 GIAB Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1C 35291902 RENGHBXNDQQTSP-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(C)=O 225543196 NNESRWKIKASGMW-UHFFFAOYSA-N 386.498 4.321 0 40 GIAB O=C(N[C@H](c1ccccc1)C1CCCCC1)C1CCN(c2ncccn2)CC1 40134254 KSPVHSFWXJDRDG-OAQYLSRUSA-N 378.520 4.131 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225693332 XNHPELLVBJZXHM-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 225325463 KWRIIKXBQFGDDF-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cccc3ccccc23)c(OC)c1OC 222829945 YNKJHVPXDJJLFP-WYMLVPIESA-N 377.440 4.195 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 225527710 GNVUDGXEYLLUAH-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB O=C(CCc1ccc(Cl)cc1)NCc1nc(-c2cccc(Cl)c2)no1 225312506 RHKVPKQUSDAKCO-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)c1 48110339 SKTGPTQLADKYQB-CQSZACIVSA-N 397.406 4.165 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 40106689 AIYDIKUMPAUVMJ-FPYGCLRLSA-N 393.384 4.038 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224997435 PCFUAFZWNLMIKH-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 222901597 NJBQZYUKHAEINX-GOSISDBHSA-N 399.878 4.426 0 40 GIAB CC1(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc21 96182902 UTYIRISONYBETA-UHFFFAOYSA-N 398.406 4.126 0 40 GIAB CC(C)(C)CC(=O)N1CC[C@@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257250029 JKSITMYUJTVVAZ-MRXNPFEDSA-N 380.467 4.288 0 40 GIAB O=S(=O)(Cc1cccc(F)c1)N(CCc1cccs1)Cc1ccoc1 90612386 BWTOVPDODWVSCD-UHFFFAOYSA-N 379.478 4.055 0 40 GIAB Cc1noc(C)c1CC(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1 96358280 OTLIWNTZTJDDKM-UHFFFAOYSA-N 394.456 4.175 0 40 GIAB CC(C)CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1ccco1)C2 585107460 WPKGQVZCJKFUKE-QHCPKHFHSA-N 390.487 4.073 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H]2Nc3ccccc3C(=O)O2)cc1 5008942 IWNWIXKCLATLEJ-FQEVSTJZSA-N 394.452 4.077 0 40 GIAB Cc1ccc2c([C@H](O)CN3CCC[C@@](O)(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 12251883 IDAUMPJXIODEOO-VWNXMTODSA-N 396.506 4.331 0 40 GIAB COc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1OC(F)F 12760331 CWVFVTDBMQUZFV-UHFFFAOYSA-N 389.398 4.387 0 40 GIAB Cc1nc2ccccc2nc1SCC(=O)Nc1ccccc1OC(F)F 12917037 QFQIFYSPSNQGCG-UHFFFAOYSA-N 375.400 4.270 0 40 GIAB Cc1c(NC(=O)CCS[C@@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12920804 NYTCFOVQYAPNAQ-KRWDZBQOSA-N 395.528 4.307 0 40 GIAB O=C(CN1CCC(Cc2ccccc2)CC1)N1CCS[C@H]1c1ccccc1F 14014746 IPFGMDPNIQTVEK-QHCPKHFHSA-N 398.547 4.354 0 40 GIAB CCNC(=O)NC1=Nc2ccccc2N=C(CC)[C@H]1c1ccc(OC)c(OC)c1 14608120 GKQCKIKVFNYYIQ-HXUWFJFHSA-N 394.475 4.333 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc(C)c(I)cc2C)cc1 17080752 VAZHXEZLAZKGGH-UHFFFAOYSA-N 395.240 4.234 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3ccc([C@@H](C)N4CCOCC4)o3)cc2)cs1 19285630 DCGHIZYBBTXMPU-CQSZACIVSA-N 397.500 4.357 0 40 GIAB COc1cccc(CN2CCCC[C@H]3CN(C(=O)CCc4ccccc4)C[C@H]32)c1 19565252 FWUQRWMFRDWRPV-LADGPHEKSA-N 392.543 4.141 0 40 GIAB O=C(CCc1cccc(Cl)c1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206786905 BEGIVIXXWUQGMH-MRXNPFEDSA-N 397.828 4.082 0 40 GIAB COc1ccc2c(c1)N(C(=O)c1cc(C)nc(-c3ccc(Cl)cc3)n1)CCO2 157747806 XGUVXMBDFFLEJC-UHFFFAOYSA-N 395.846 4.153 0 40 GIAB Cc1cc(-c2cnn(CCNC(=O)c3ccccc3F)c2-c2cccs2)on1 12258623 HYSXPWOWDYDMHO-UHFFFAOYSA-N 396.447 4.144 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccc(OC)cc3)CC[C@H]21 19499195 XRDVFMBXJIAUET-DNVJHFABSA-N 396.506 4.061 0 40 GIAB CCOc1cccc2sc(N(CCN(C)C)C(=O)C3CCCCC3)nc12 4359267 XVRHPKTZSGTMHD-UHFFFAOYSA-N 375.538 4.170 0 40 GIAB CNC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCCCC2 5055848 OVZSOAYEDOWSQJ-UHFFFAOYSA-N 388.558 4.498 0 40 GIAB O=C(c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O)N1CCc2ccccc21 5270314 VVTGKXYGIJVDKO-UHFFFAOYSA-N 398.384 4.118 0 40 GIAB COc1ccc(CCC(=O)NC[C@H](O)c2ccc(-c3cccs3)cc2)cc1 1775977734 LHLCLYKQZQGWIX-FQEVSTJZSA-N 381.497 4.206 0 40 GIAB O=C(c1ccc(Oc2nccs2)cc1)N1CCN(c2ccc(F)cc2)CC1 225637390 SYTLAAVUDMSLDU-UHFFFAOYSA-N 383.448 4.037 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1 11856584 NXTNJJVHTCKWFW-UHFFFAOYSA-N 385.803 4.133 0 40 GIAB c1ccc(-c2nnc3n2[C@@H](CSc2ccc4c(c2)OCCO4)CS3)cc1 40063052 IJHRQNFHKDXVSB-AWEZNQCLSA-N 383.498 4.155 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccsc2)cc1)c1ccccn1 40145418 MSFJNQRNQQQKFN-IBGZPJMESA-N 377.469 4.373 0 40 GIAB C[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NCc1ccco1 40159302 ZMGIRYNYJUYAGF-OAHLLOKOSA-N 381.501 4.141 0 40 GIAB Cc1ccc(C2=C[C@H](c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1 100708111 MXZWBUVVDUZXKL-LJQANCHMSA-N 380.879 4.221 0 40 GIAB CC(C)Cc1nc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)no1 31687885 CRLFCUWDOISPRH-UHFFFAOYSA-N 392.488 4.203 0 40 GIAB CCCCCn1c(=O)c2ccccc2n2c(SCc3csc(C)n3)nnc12 32721673 UFODRIPELNYAJV-UHFFFAOYSA-N 399.545 4.292 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 32740577 SATIKPFETQPUEO-UHFFFAOYSA-N 397.475 4.123 0 40 GIAB C[C@@H](OC(=O)c1cc(Cl)c[nH]1)C(=O)N(Cc1ccccc1)Cc1ccccc1 32777147 PZEDVULQKKCOPH-MRXNPFEDSA-N 396.874 4.442 0 40 GIAB Cc1onc(C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1Cl 1101454 HHZMWKNOCCEMIJ-UHFFFAOYSA-N 399.853 4.405 0 40 GIAB CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21 1370961 AYKWCJNPCPEPLT-UHFFFAOYSA-N 397.910 4.454 0 40 GIAB COc1ccccc1-c1c(NC(=O)c2ccccc2)n(C)c2ccccc2c1=O 2342876 DGHALBFCILMGOK-UHFFFAOYSA-N 384.435 4.466 0 40 GIAB Cc1cccc(OCCN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c1 2616664 UOSAGRWNZKPEKB-IBGZPJMESA-N 393.270 4.148 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1cc(C)ccc1C 3286743 WGIDCUXKEHFOHX-UHFFFAOYSA-N 382.489 4.173 0 40 GIAB Cc1cc(C(=O)CSc2ncnc3sccc23)c(C)n1C[C@H]1CCCO1 3345527 DKRZGKQWQLOHIG-CQSZACIVSA-N 387.530 4.264 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)[C@@]3(C)CC3(Cl)Cl)c2cc1Cl 3347848 KLIQGHSRQIFMRS-OAHLLOKOSA-N 375.635 4.382 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 3362102 KHUDFYQRPVVBNE-UHFFFAOYSA-N 388.493 4.288 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(C)c1 3373099 DPEOGOHQXSZULG-RMKNXTFCSA-N 389.398 4.408 0 40 GIAB COc1ccc(C(C)=O)cc1COc1ccccc1C(=O)NCc1ccccc1 3416026 DNWQVYNRCMQCRI-UHFFFAOYSA-N 389.451 4.407 0 40 GIAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(-c2ccccc2)o1 3476613 SBLSMWVFOZQVEQ-UHFFFAOYSA-N 379.445 4.124 0 40 GIAB Cc1cc2cc(CCNC(=O)Cc3cccc4ccccc34)c(=O)[nH]c2cc1C 4032755 PLZLTUQTGLQHBF-UHFFFAOYSA-N 384.479 4.200 0 40 GIAB Cc1csc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)n1 4167516 NLOAKNHYYDZYMW-UHFFFAOYSA-N 382.923 4.354 0 40 GIAB O=C(Nc1cccc(O)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1 4567456 WWNJQNKFULWNPI-MOSHPQCFSA-N 392.842 4.455 0 40 GIAB Cc1c(-c2nc3ccccc3c(=O)[nH]2)sc2nc(-c3ccccc3)nc(N)c12 5127081 LGCTWFMYYOJLGE-UHFFFAOYSA-N 385.452 4.152 0 40 GIAB O=C(c1cccc(F)c1)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 5158529 VNFACUMJHRYIQV-JZWVFAODSA-N 397.446 4.063 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)c3cccc(OC)c3OC)n2)cc1 5169360 QOEMMDFAMQCTBC-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB O[C@@]1(C(F)(F)F)[C@H]2CCc3ccccc3C2=NN1c1nc2ccccc2s1 5275044 IFDISTPZLASXOQ-SCLBCKFNSA-N 389.402 4.334 0 40 GIAB C/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 5702847 KHOUYPILTXFTHR-KXGOJYIESA-N 378.400 4.091 0 40 GIAB O=C(COc1ccccc1C(=O)Nc1ccccc1)NCc1ccc(Cl)cc1 6231813 MYNXVOJWVAABSQ-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(Cl)cc1 6548161 CUFYNJJSLLLUAT-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 6886321 GLJXVWAUHIJIQI-OWBHPGMISA-N 392.480 4.076 0 40 GIAB Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2)ccc1I 6960147 IBQJYIRSFLMUNN-RUDMXATFSA-N 398.631 4.300 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1 8041013 VEJFHJIWYYJACM-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB O=C(O)CCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 8434588 PMNYBGURBZBUEU-UHFFFAOYSA-N 394.349 4.151 0 40 GIAB NC1=N[C@@H](c2ccccc2)CC(c2cc(Cl)cc(Br)c2O)=N1 8655587 LHDPNKPECLCVAY-CYBMUJFWSA-N 378.657 4.057 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9579285 YFLPUNMEILSCJQ-FQEVSTJZSA-N 395.524 4.402 0 40 GIAB COc1ccc(-c2nnc(NC(=O)Cc3ccc(C(C)C)cc3)o2)c(OC)c1 10096440 FFCSKQZUKYVOPV-UHFFFAOYSA-N 381.432 4.058 0 40 GIAB O=C(NCCSCc1ccccc1F)c1ccc(CN2CCCCC2)cc1 10282094 VFVBVYWAJPJICD-UHFFFAOYSA-N 386.536 4.475 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1cc(Cl)ccc1N1CCCCC1 11238279 LPHABVQKTPOJQS-UHFFFAOYSA-N 395.890 4.396 0 40 GIAB C[C@H](NC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1nc(-c2ccncc2)n[nH]1 12114844 PZLUBPRYMLQALV-AWEZNQCLSA-N 395.894 4.209 0 40 GIAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccccc31)N1N=C(c3ccccc3)C[C@@H]21 12193290 GISGRKBXQSFFOY-RDPSFJRHSA-N 397.434 4.044 0 40 GIAB CC(C)(C)c1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccccc2O3)cc1 12293561 LPIHUACXSTZTJA-VXKWHMMOSA-N 395.543 4.368 0 40 GIAB C[C@H](NC(=O)c1ccc(Cn2cnc3ccccc32)cc1)c1ccc2c(c1)OCO2 12515988 RGGNXOQZSZIUST-INIZCTEOSA-N 399.450 4.304 0 40 GIAB CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1ccc(C)cc1 12627845 OBZKVJNWKFZOFO-OAQYLSRUSA-N 377.488 4.497 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)c1ccc(Cl)s1 12941165 HUIMPZKBGHBQKU-UHFFFAOYSA-N 379.894 4.487 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(NCc2ccccc2)nc2ccccc21 13109206 LZLSMEOHBAVPNZ-HDICACEKSA-N 376.504 4.438 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714135 OFUIMRJKYSIYFA-SFHVURJKSA-N 394.924 4.140 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2ccc3c(c2)OCCO3)s1 14201510 JRPCXLPDJWXPMC-UHFFFAOYSA-N 381.409 4.167 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)CCC2 14231248 UCQFGNLQZFGFRP-UHFFFAOYSA-N 378.453 4.322 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 14234456 RSTWTSLMFGHVFM-UHFFFAOYSA-N 396.299 4.347 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 15081805 IUBKAWFJIXQTGM-MRXNPFEDSA-N 394.471 4.115 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 15614248 KSXGTHTVTWCBSJ-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB O=C(NCc1cccc(F)c1)c1cc([C@@H]2CCCN(Cc3ccccc3)C2)no1 19371974 FUMJIMZNZQWWBU-LJQANCHMSA-N 393.462 4.123 0 40 GIAB O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1ccc(F)c(Cl)c1 20478984 JGUFSNSANOREQG-UHFFFAOYSA-N 378.762 4.429 0 40 GIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(Cc2ccccc2)CC1 20591925 AZRLZMWUJDTLRD-UHFFFAOYSA-N 397.478 4.453 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4c(F)cccc4F)c(=O)n23)cc1 20768106 POFBCGBLBQPGNZ-UHFFFAOYSA-N 397.406 4.262 0 40 GIAB O=C(OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1cccs1 21170731 QWMQCNUVRUDJRZ-QGZVFWFLSA-N 379.437 4.072 0 40 GIAB C[C@@H](Sc1nc2ccccc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 21548939 XNDIVXDHJUXFES-MRXNPFEDSA-N 397.569 4.121 0 40 GIAB Cc1csc(SCc2c(C(=O)N3CCO[C@@H](C)C3)oc3ccccc23)n1 22131317 CJZFABAQCYTWCU-ZDUSSCGKSA-N 388.514 4.351 0 40 GIAB Cc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1F 22528283 RVDJGMILXIFBPR-UHFFFAOYSA-N 391.468 4.136 0 40 GIAB COc1ccccc1CCC(=O)N1CCC(C(=O)c2ccc(C)cc2C)CC1 24452498 MTQLBTRUQLUTMX-UHFFFAOYSA-N 379.500 4.366 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(-n3cccc3)c2)cc1OC 25615410 QZPKZXYJQMVYPV-FQEVSTJZSA-N 376.456 4.472 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)Cc1ccccc1-2 26790967 WWNMGFOCAQUDES-UHFFFAOYSA-N 395.462 4.387 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(COc3ccccc3OC)o2)cc1 28237193 FNGHSQBKJXSSNH-HNNXBMFYSA-N 381.428 4.367 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1 28292552 IOYUMJSDTJQYQI-UHFFFAOYSA-N 387.439 4.215 0 40 GIAB COc1ccc(C(=O)N(C)[C@H]2CCc3ccccc32)cc1OCc1ccncc1 31912993 OMINRLVVRWDCNZ-NRFANRHFSA-N 388.467 4.429 0 40 GIAB Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)C)cc4)cc3)nn12 32579637 LEHWLBMRZVNRGV-UHFFFAOYSA-N 391.500 4.215 0 40 GIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(F)c2F)C1=O 32829751 BHYBBQBZLWDODK-FQEVSTJZSA-N 376.378 4.241 0 40 GIAB O=C(c1ccc(I)cc1)N1CCC[C@H]1c1ccsc1 32931113 XQPKEAHIIFHUGE-AWEZNQCLSA-N 383.254 4.330 0 40 GIAB COc1ccccc1NC(=O)CSCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33063756 YLCYPCKIROUREY-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB O=C(CN1CCN(c2ccccc2F)CC1)N(c1ccccc1)c1ccccc1 35622997 CZKRXORHEURNDP-UHFFFAOYSA-N 389.474 4.313 0 40 GIAB CCCCCOc1cccc(C(=O)Nc2nnc(-c3ccnn3C(C)C)o2)c1 36701457 KNWVGWXAVXQBGZ-UHFFFAOYSA-N 383.452 4.335 0 40 GIAB COc1cc(Cl)c(NC(=O)c2cc(-c3ccccc3OC)on2)cc1OC 40087691 OTTTXBPGQNRIMW-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@@H](c2cccs2)CC(O)=N3)c1 44920026 KXZWBXRQUQHWBZ-GFCCVEGCSA-N 398.440 4.378 0 40 GIAB C[C@@H](NC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1)c1ccc(Cl)c(Cl)c1 49787876 CKNIVEUHYAYMTF-MNOVXSKESA-N 398.256 4.238 0 40 GIAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)Nc1nncs1 51452042 TVCCQIUGCIQYKO-UHFFFAOYSA-N 378.866 4.066 0 40 GIAB Nc1c(C(=O)c2c[nH]c3ccccc23)cnn1-c1ccc(OC(F)(F)F)cc1 57775090 NFFVROJTQABBSL-UHFFFAOYSA-N 386.333 4.065 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)C(=O)c1ccc2c(c1)CCC2 58380627 ZFQFRBZVLRKJNY-UHFFFAOYSA-N 399.372 4.201 0 40 GIAB C[C@@]1(CC(=O)NCc2ccccc2)NN=C(c2cccc3ccccc23)S1 59398923 JCQKYCCBOSKHMX-JOCHJYFZSA-N 375.497 4.261 0 40 GIAB O=C1C[C@@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3ccccc3F)c2N1 61720996 FSQDLPDFSHJXQP-ZDUSSCGKSA-N 383.400 4.432 0 40 GIAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCO3)nc1 67296493 CDRYXRPETOMQCS-BZZOAKBMSA-N 399.406 4.350 0 40 GIAB O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1nc2cc(F)c(F)cc2s1 71844160 KJZFUSRVBVVUIC-VOTSOKGWSA-N 382.395 4.412 0 40 GIAB CC(C)(C)OC(=O)NCCCNCc1cc2ccccc2nc1N1CCCCC1 72274452 UGQRAWSIZZDNDY-UHFFFAOYSA-N 398.551 4.230 0 40 GIAB CCN([C@H](c1ccc(C)cc1)c1cccnc1)S(=O)(=O)c1ccccc1OC 72313062 WEBVTNPMRDGDQG-JOCHJYFZSA-N 396.512 4.199 0 40 GIAB Cc1cc(Oc2ccccc2C)nc(C2CCN(C(=O)C3CCOCC3)CC2)n1 72362915 GHVTZQHCOZZCCP-UHFFFAOYSA-N 395.503 4.018 0 40 GIAB C[C@@H](NC(=O)c1ccc(Br)cc1)[C@@H](O)c1c(F)cccc1Cl 78994910 IZGJUUZUMSOGJW-RFAUZJTJSA-N 386.648 4.094 0 40 GIAB O=C(NC1(c2ccc(Cl)cc2)CCOCC1)c1csc(-c2ccco2)n1 84432920 UIKVPRYDSJNGOS-UHFFFAOYSA-N 388.876 4.492 0 40 GIAB O=C(COc1ccccc1F)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1 90613807 SCERYYBWRUSSKN-KRWDZBQOSA-N 384.234 4.111 0 40 GIAB c1cncc(-c2nnc3n2C[C@H](CSc2ccnc4ccccc24)S3)c1 95465698 MVHNHWIAYCLXRG-CQSZACIVSA-N 377.498 4.155 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1 96155373 NNAXIVXIGPDAJK-QGZVFWFLSA-N 385.471 4.202 0 40 GIAB CCOc1cc2c(cc1NC(=O)/C=C\c1c(C)nc3sc(C)cn13)O[C@@H](C)C2 96926680 SIOKSUSDQVVDNP-DGMVEKRQSA-N 397.500 4.387 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)sc2C)cc1C 102207909 FNQWMDABSHLIMV-OTRWWLKZSA-N 384.501 4.421 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)cc1 220269482 ONRMTAJEXIWOIK-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1cccc2ccccc12 223539597 LLNGQRPBOCAQDF-NRFANRHFSA-N 379.456 4.201 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1OC(C)C)CCCC2 224597195 UKDOCXARLDBBJE-UHFFFAOYSA-N 375.490 4.162 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225132724 FBKSBURVHTYKQK-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 225436497 SAFLFVKMYDBYAK-QGZVFWFLSA-N 384.495 4.045 0 40 GIAB O=C(CSc1nc2ccccc2s1)N[C@H](c1cccnc1)C1CCOCC1 225621053 UBVZXVILAOILBW-IBGZPJMESA-N 399.541 4.068 0 40 GIAB Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1 225744412 BEKJGDVYJOMXEO-UHFFFAOYSA-N 376.422 4.214 0 40 GIAB COc1cccc(NC(=O)c2snnc2-c2ccc(Br)cc2)c1 225784213 NRNVXFJHAWIFQA-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1cc(-c2nc3cc(C)cc(Br)c3[nH]2)cc(OC)c1OC 226343433 MZZQSEFJJDKYMC-UHFFFAOYSA-N 377.238 4.327 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)C[C@H](C)n3ccnc3C)[C@@H]3CCCC[C@H]32)cc1 257367416 OBTLZZMYKIUSHR-USVYMFKHSA-N 381.520 4.240 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 263591135 DGABKXLVXPYZII-SPLRNXNBSA-N 392.580 4.478 0 40 GIAB Cc1s/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n(C)c1-c1ccccc1 409196805 ZBYFKLQFSHGBAZ-ZPHPHTNESA-N 378.906 4.005 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@@](CO)(c2ccccc2)C1 513131001 AXMSVKKVXITDFS-JOCHJYFZSA-N 387.907 4.050 0 40 GIAB O=C1C[C@H](C(=O)N[C@@H]2CC=C(c3ccc(F)cc3)CC2)c2ccc(F)cc2N1 540892275 PBOWKSCIDWUHQK-MJGOQNOKSA-N 382.410 4.143 0 40 GIAB O=C(O)c1cc(CN2CCC[C@H](c3nc(C(F)(F)F)cs3)C2)cs1 566363251 ZDFIKGCMQNZFTJ-JTQLQIEISA-N 376.425 4.301 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](Oc2ccncc2Cl)C1 575613563 RWMQRDADHNSZMH-ZDUSSCGKSA-N 396.274 4.472 0 40 GIAB O=C(Nc1ncc(C2CCOCC2)s1)N[C@H](Cc1ccccc1)c1ncco1 606444601 ZRBRKIGKWZXZRL-MRXNPFEDSA-N 398.488 4.131 0 40 GIAB O=C(CCCn1ccnc1)N1CCCCCCCc2ccccc2OCCC1 643584425 MKGVHVYHDPIUQH-UHFFFAOYSA-N 383.536 4.468 0 40 GIAB C[C@]12CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)C[C@H]1C2(F)F 646536218 QAWWQYOSZJGAGE-UTKZUKDTSA-N 385.458 4.394 0 40 GIAB COc1ccc(NC(=O)c2cc3ccncc3s2)cc1N1CCCCC1=O 648146813 JCPFSJZIPKSQIK-UHFFFAOYSA-N 381.457 4.074 0 40 GIAB Cc1c(NC(=O)CCC(F)F)cccc1C(=O)N1CCc2sccc2C1 684372440 ORFJIFDZBCGNJA-UHFFFAOYSA-N 378.444 4.239 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 982931 RROHFMAMZLIQHL-UHFFFAOYSA-N 379.287 4.029 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)/N=c2\cc[nH]n2[C@H](C)C2CC2)cc1 102870772 OCIKJPNYLFKIML-TZBHCYISSA-N 378.501 4.383 0 40 GIAB CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)c1C 2769590 PPCMMKVJLQWQLG-VAWYXSNFSA-N 377.492 4.033 0 40 GIAB Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 41896953 VBMCJTUHBYVPTQ-OAHLLOKOSA-N 394.393 4.375 0 40 GIAB C=CCOc1ccc(/C=C2/SC(=O)N(CCC)C2=O)cc1Br 6656457 DLAFOTGAXYJLOP-GXDHUFHOSA-N 382.279 4.460 0 40 GIAB O=C(COC(=O)c1ccc2c(c1)CCCC2)Nc1ncc(Cl)cc1Cl 6882343 CQNXWPGCDFGWRK-UHFFFAOYSA-N 379.243 4.063 0 40 GIAB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)cc1 6962242 SQVVBERGOUQITI-SRZZPIQSSA-N 377.824 4.351 0 40 GIAB CC[C@H](C)N(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 22964541 SXZZRIRLGGARLA-LAUBAEHRSA-N 380.488 4.245 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)s2)o1 47047785 VVKGDILZYUUOND-UHFFFAOYSA-N 386.473 4.095 0 40 GIAB CCCn1c(Sc2nn3cc(C(C)(C)C)nc3s2)nnc1-c1ccncc1 54055661 CEZRLVXMVUCTOV-UHFFFAOYSA-N 399.549 4.303 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)o1 8571642 GHRFPLGMHGCGMC-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB C[C@H](NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)[C@@H]1C[C@H]2CC[C@H]1C2 104655807 RIMVMWSETWJLCJ-RIQGKHGASA-N 378.925 4.084 0 40 GIAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)cc2)CC1 959115 KAZXVJVOLHAONX-UHFFFAOYSA-N 397.828 4.363 0 40 GIAB Cc1nc(C2(NC(=O)Cc3csc(-c4ccsc4)n3)CCCCC2)no1 23508350 FSAXJZWVVUQUEQ-UHFFFAOYSA-N 388.518 4.081 0 40 GIAB O=C(Nc1ccc(C(=O)OCCOc2cccc(Cl)c2)s1)c1ccco1 23576112 IKJGDEPQOJWCDO-UHFFFAOYSA-N 391.832 4.483 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccccc1)c1ccc(F)cc1 100426836 LPDJMVFPJDTLRJ-WOJBJXKFSA-N 397.519 4.338 0 40 GIAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC[C@H]1c1cccs1 24371442 AWTUAWHFERQWAV-ZDUSSCGKSA-N 377.409 4.173 0 40 GIAB O=C(NCc1ccccc1)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 3041223 AIWHIMRQRJTUHZ-UHFFFAOYSA-N 387.266 4.133 0 40 GIAB CC(C)(C)OC(=O)N1C=C[C@H]2C=C[C@H]1[C@@H]1C=CC=C[C@@H]2N1C(=O)OC(C)(C)C 101042717 FRIGDPSCLKFRAD-OWSLCNJRSA-N 386.492 4.406 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1 12548416 SDTIPOOALVXOSA-UHFFFAOYSA-N 385.514 4.354 0 40 GIAB Cc1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1 10142899 CXMAICCURYTSNQ-LLVKDONJSA-N 387.486 4.067 0 40 GIAB COc1cc(-c2nc3ccccc3s2)cc2c1OCN(C[C@@H]1CCCO1)C2 54072993 UMDVNMUTRNUPGC-INIZCTEOSA-N 382.485 4.303 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 20196889 VLYONMSGXODYFP-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB Cn1ccc2c(NC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cccc21 101372372 BJQVWGXZTUOIBY-IYBDPMFKSA-N 385.508 4.448 0 40 GIAB COc1ccc(C)cc1NC(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10511960 YUBHDCRTUCSOAU-UHFFFAOYSA-N 388.471 4.388 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1C 3323003 UUMQBUFFNIHLIJ-UHFFFAOYSA-N 378.457 4.463 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1c2ccc(F)cc2CC[C@H]1C)CC3 2376561 NMWYUKDZXSYPCZ-MRXNPFEDSA-N 391.490 4.341 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(Cl)ccc2Cl)c1C 3440816 ODODKCHOWNVTGY-SNVBAGLBSA-N 398.242 4.153 0 40 GIAB C[C@H](NC(=O)Nc1ccc2c(c1)OC(C)(C)O2)c1ccc(-n2ccnc2)cc1 48541081 DVEJJJHUEGTHAD-AWEZNQCLSA-N 378.432 4.262 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1cccc(-c2csc(C)n2)c1)c1cccs1 12923262 WAAYFLOVNQZDBM-MRXNPFEDSA-N 385.514 4.386 0 40 GIAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2sccc2[C@H]1c1ccccc1 12917658 RCUFSLIVIIKLRD-JOCHJYFZSA-N 386.476 4.378 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)O[C@H](C)C(=O)c3ccc(C)c(C)c3)cc2c1 12908186 INCFDTXFTCWPDR-CQSZACIVSA-N 381.428 4.230 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1cc(OC)ccc1OC 6346936 UTUULWJMGMXDPZ-YRNVUSSQSA-N 384.428 4.062 0 40 GIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)Nc3c4c(nn3C)CCC4)c(C)c12 65477269 OYQTWCCVOJFAKL-UHFFFAOYSA-N 383.521 4.080 0 40 GIAB O=C(NCCCOC1CCCCC1)c1ccc(NC(=O)c2cccs2)cc1 6989266 IMGFHHLYFHWPTF-UHFFFAOYSA-N 386.517 4.470 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N1CCc2ccccc21 4935694 LIDPJZXBCZIVAU-OAHLLOKOSA-N 390.512 4.215 0 40 GIAB Cc1cc(F)ccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCc1ccco1 67299307 VVNMOUZSIYJASO-LVWGJNHUSA-N 392.386 4.341 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Nc2nccc3nc(C(F)(F)F)ccc23)CC1 19738641 CFSXTMRLQCTJHD-UHFFFAOYSA-N 396.413 4.460 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)cc2NC1=O 8017065 BVTZEBQUULBMFB-LBPRGKRZSA-N 397.431 4.005 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)c2cc(C)n(C)c2C)cc1 8274441 LPSHTQIRVOUIMP-UHFFFAOYSA-N 392.455 4.165 0 40 GIAB CCN(Cc1csc(CNC(=O)c2ccccc2)n1)Cc1ccccc1C 72309105 PQSCBDVYBXPLHY-UHFFFAOYSA-N 379.529 4.404 0 40 GIAB C[C@H](N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc([S@@](C)=O)cc1 95968497 UMXGKTPFBJNJAC-XMJUDYLUSA-N 376.953 4.397 0 40 GIAB C[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 128474755 YXIXLBWLUCESMK-DYVFJYSZSA-N 385.395 4.240 0 40 GIAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1 72362465 UXYJGMNWXRIMOE-QGZVFWFLSA-N 381.476 4.174 0 40 GIAB COc1ccc2c(ccn2CCC(=O)Nc2nc(-c3cccnc3)cs2)c1 71284747 PZBIOGUCAHFMSH-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB Cc1ccc(N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 219856104 KLGMQBMZCHNESD-UHFFFAOYSA-N 397.950 4.214 0 40 GIAB Cc1ccc(Nc2nccc([C@H]3CCCN3C(=O)c3ccc(F)cc3)n2)nc1 72377518 FXFSQFCVEZHOHF-GOSISDBHSA-N 377.423 4.040 0 40 GIAB CCOc1ccc(N2C(=O)C[C@H](Nc3cccc(Cl)c3Cl)C2=O)cc1 36635697 DVCRRTXDLUMCME-HNNXBMFYSA-N 379.243 4.136 0 40 GIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCc1ccccn1 72402430 DWCUTUOOKZRJHY-MRXNPFEDSA-N 379.287 4.217 0 40 GIAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 210810098 XSQPVEIUJPLTSG-JOEZZVDMSA-N 396.443 4.447 0 40 GIAB C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1cn2ccsc2n1 46800784 GAHBWKYVLHQONJ-INIZCTEOSA-N 375.497 4.353 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 222526837 GFUGLWOUCKGSOW-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)c1 225743864 ZFVPGMWWGKFLIO-SFHVURJKSA-N 377.488 4.388 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225612327 ZRVDVKUEHNTDAX-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 223431649 DHXAPPYPSNHKMJ-QGZVFWFLSA-N 389.499 4.143 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(C(=O)N3CCCCC3)cc2)C1 43220453 IOYYHNVDVUENSX-IBGZPJMESA-N 388.508 4.091 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 223062679 ICLNQRQKWCUBHP-SFTDATJTSA-N 398.576 4.397 0 40 GIAB COc1cccc(C[C@@H]2CCCN2C(=O)Nc2nc(C(F)(F)F)cs2)c1 615486082 FZCXAHBUOJENFI-LBPRGKRZSA-N 385.411 4.410 0 40 GIAB Cc1nn(-c2ccncc2)cc1CN[C@H](C)c1ccc(F)c(Br)c1 645202254 YONXBZPIDUQFHE-GFCCVEGCSA-N 389.272 4.328 0 40 GIAB COc1cccc([C@H]2C[C@H](NC(=O)NCCc3ccnc4ccccc34)C2)c1 661285254 PLFABHYTKJYKKB-WGSAOQKQSA-N 375.472 4.031 0 40 GIAB CO[C@@](C)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccc(Cl)c1 96392621 BMKWXSCGWQRSSI-NRFANRHFSA-N 387.907 4.066 0 40 GIAB CC(C)c1ccc(CN2CCC[C@@]3(CCC(=O)N3C[C@@H]3CCCO3)CC2)cc1 585099838 GJLMEKIAPBEFDX-LADGPHEKSA-N 384.564 4.336 0 40 GIAB CCOc1ccc(OC[C@H](O)CN2CCC[C@@H]2c2ccccc2Cl)cc1 59376183 GSUYREPKHWSBSP-IIBYNOLFSA-N 375.896 4.316 0 40 GIAB CC(C)C(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337818 WAEDMGCVKOZERB-NWANDNLSSA-N 386.462 4.189 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)n[nH]2)c1 5210802 XRGLAPRVBCNDKF-CQSZACIVSA-N 380.473 4.102 0 40 GIAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cc(C2CC2)nc2ccccc12 13023481 IVWWTIRIHWRYPB-UHFFFAOYSA-N 385.467 4.391 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(I)cc1 14013279 XCWOOQFOUDWMDS-INIZCTEOSA-N 395.240 4.396 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C)c1 14121457 SHUMLPVMAOJQBO-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H]1c1ccnc2cc(C(C)(C)C)nn12 19084334 XKHVVXZINSGYSD-MRXNPFEDSA-N 378.476 4.013 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19500063 FZABDOBNGYBUKY-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CCCCCC(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1C(C)C 643566276 GSGSHGVIFFAMKK-HXUWFJFHSA-N 388.552 4.365 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)C[C@@H]3C=CCC3)CC1)N2 19128576 IRMGYSZTMDUIQB-HYVNUMGLSA-N 396.457 4.074 0 40 GIAB Cc1cccc(CN2CCC[C@@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)n1 19236190 MWCYDUFZAYTTMJ-SANMLTNESA-N 399.538 4.367 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 6049930 XTHDYRQOIPBAOV-FRXJQHJJSA-N 388.939 4.179 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1cc(C)c2ccccc2n1 18488843 AKOVTQPMXVBTAK-UHFFFAOYSA-N 395.484 4.241 0 40 GIAB CN(C)S(=O)(=O)c1cccc(CSC2=Nc3ccccc3CS2)c1 22022162 ZLQBECLMBJCTQN-UHFFFAOYSA-N 378.544 4.105 0 40 GIAB O=C(CCn1cnc2sccc2c1=O)OCc1ccc(-c2ccccc2)cc1 22276941 LWCGRUAQNREVCN-UHFFFAOYSA-N 390.464 4.259 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3Cl)s2)c(OC)c1 3227463 DSHYWBCQWBQKRF-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1 4078310 JCPGZOSRHYZGDB-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 10469430 YNWXDMGHEGVEKV-KUHUBIRLSA-N 375.852 4.304 0 40 GIAB Cc1noc2nc(-c3cccs3)cc(C(=O)NC[C@@H]3Cc4ccccc43)c12 40148955 VFPUZBYNNSUINC-AWEZNQCLSA-N 375.453 4.329 0 40 GIAB CN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)[C@H]1CCc2ccccc21 30980930 STFHHQZLJQKMPX-UDFXALJUSA-N 388.511 4.084 0 40 GIAB Cc1ccc(C[C@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]2C)cc1 101382660 OKBJZTOBSSFWEZ-WMLDXEAASA-N 386.289 4.434 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(OCC(=O)O)c1 21023436 VIEFTMQOOXCKDT-UHFFFAOYSA-N 386.791 4.019 0 40 GIAB COc1ccc(NC(=O)[C@H](C)SCc2nc(-c3cccc(OC)c3)no2)cc1 32779086 UXLGLIWTUCORMS-ZDUSSCGKSA-N 399.472 4.014 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)CCC[C@H]1C 102248060 ZBEWIFJBLAYOSZ-XFQAVAEZSA-N 383.463 4.376 0 40 GIAB COC(=O)C(=Cc1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1 1857793053 XSNDWSHMEFLOGL-UHFFFAOYSA-N 388.423 4.189 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccncc1 796412 JQHKXUFJEZYUNW-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1ccccc1 1902983 WYHBURNOHGTLDA-QGOAFFKASA-N 383.904 4.133 0 40 GIAB CCn1ccnc1[C@@H](CCc1ccccc1)OC(=O)c1csc(COC)n1 79017980 XIPAOZKVQNTGDH-QGZVFWFLSA-N 385.489 4.037 0 40 GIAB COc1cc(OC)c(OC)cc1Cc1cc(-c2ccc(Cl)cc2)nnc1O 79496140 YDBHVMLMWHUEIF-UHFFFAOYSA-N 386.835 4.119 0 40 GIAB Cc1nnc2c(N3CCC(C)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 7504054 ZWGAQSNSXTZUJL-UHFFFAOYSA-N 385.471 4.053 0 40 GIAB COc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)[nH]1)C(=O)O 7603259 ZVADHMHCMUMBIX-GDNBJRDFSA-N 387.848 4.352 0 40 GIAB COc1cccc(-c2nnc(SC(=O)c3ccccc3Br)o2)c1 7939602 TYAVHPCITCQDCN-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)NCc1ccc(Cl)cc1Cl 8133867 PZYHKNQJGGLLOI-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(C)C 8478320 YQXBFBSCOCQWHW-UHFFFAOYSA-N 387.545 4.462 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(I)cc1 8495282 UYMKKMWACAVWNH-CQSZACIVSA-N 399.203 4.226 0 40 GIAB c1ccc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccncc3)nc2c1 24040302 HQXYEVAIAFXQAK-UHFFFAOYSA-N 383.455 4.272 0 40 GIAB CN(Cc1nc2ccccc2s1)Cn1ncn(-c2ccccc2F)c1=S 12552940 VADKNNSFSAJJOV-UHFFFAOYSA-N 385.493 4.242 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)CCc2nc3ccccc3s2)c(C)c1 3247311 YTKFQTVSJLFUTB-UHFFFAOYSA-N 382.485 4.336 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1 100426555 UBXGQICGPOXIGT-WOJBJXKFSA-N 395.478 4.482 0 40 GIAB CCc1ccc(-n2cc(C(=O)OCc3ccccn3)c3ccccc3c2=O)cc1 44167269 YBSUTDLMLQNSEK-UHFFFAOYSA-N 384.435 4.305 0 40 GIAB CCN(C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1nc2ccccc2s1 26909085 AJGGXFAUIWKVSB-KRWDZBQOSA-N 395.484 4.081 0 40 GIAB CCn1c(C)cc(C(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)c1C 10045192 PBOLOUHRUASPNQ-UHFFFAOYSA-N 394.471 4.447 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 3364699 VDEZSBFWHHBJNX-JSGCOSHPSA-N 395.912 4.089 0 40 GIAB CCOc1ccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)cc1OCC 10311585 ILZQURGXKNUPFD-UHFFFAOYSA-N 384.436 4.456 0 40 GIAB COC(=O)[C@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccccc1 58310889 MYOVMJGTKUWDCW-OAQYLSRUSA-N 381.403 4.049 0 40 GIAB Cc1cccc(-n2c(S[C@@H]3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1 3347252 QFEKEXZLWVYCLN-GOSISDBHSA-N 390.468 4.132 0 40 GIAB O=C1OCC[C@@H]1Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 3320337 VJYZHOLOAIJUEJ-HNNXBMFYSA-N 385.470 4.482 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1 22527310 UJJUKVYJICDEPS-ZIAGYGMSSA-N 375.490 4.070 0 40 GIAB CCc1ccc(-c2cc(C(F)(F)F)nc(N(C)Cc3ccn(C)n3)n2)cc1 36618630 LGJHKRMXHXGORL-UHFFFAOYSA-N 375.398 4.095 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F 28910736 XTKKWMGFBRQVLX-ZDUSSCGKSA-N 391.393 4.271 0 40 GIAB O=C(CCC(=O)N1CCc2sccc2C1)Nc1ccc(OC2CCCC2)cc1 48364558 INYKHFKAHUHBRC-UHFFFAOYSA-N 398.528 4.373 0 40 GIAB Cc1cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)ccc1N1CCCC1=O 11762381 UCKCUPNHLSJFLB-UHFFFAOYSA-N 390.443 4.096 0 40 GIAB O=C(CSc1n[nH]c(=O)n1C1CC1)c1c(-c2ccccc2)[nH]c2ccccc12 3447472 OIFLECBUKDSDFI-UHFFFAOYSA-N 390.468 4.030 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1 12940127 ATNKYEOWBCKBGV-OAHLLOKOSA-N 390.483 4.352 0 40 GIAB Fc1ccccc1-c1nnc(SC[C@H]2COc3ccccc3O2)n1C1CC1 8709249 BOBJKBMZXMHXIN-CQSZACIVSA-N 383.448 4.351 0 40 GIAB CCCCn1c([C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21 4033558 LYRDHOIKKCUAHC-INIZCTEOSA-N 393.487 4.374 0 40 GIAB C[C@]1(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)CC1(Cl)Cl 5031424 BYPNGJPZTOULIQ-LJQANCHMSA-N 392.282 4.019 0 40 GIAB CC[C@@H]1CCCCN1C(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O 6168338 SUMZNFVLJAUYFI-LJQANCHMSA-N 389.499 4.163 0 40 GIAB Cc1cccc(-c2nc3c(c(SCCN4CCCC4)n2)COC(C)(C)C3)c1 5206311 FODHKVZOMKSYCV-UHFFFAOYSA-N 383.561 4.491 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)CNC(=O)c2ccccc2F)cc1 8922542 MOGUIUJBTHMBFA-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20144625 PVYDVQGICZUKGM-UHFFFAOYSA-N 375.783 4.249 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2c1 4677348 MDBCNGBASGGIHN-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1 6652977 DWZORNHTZTUHMQ-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COCc1ccnc(SCc2nc3cc(OC(F)F)ccc3[nH]2)c1COC 21986055 AGBBFXSZYHUQGM-UHFFFAOYSA-N 395.431 4.144 0 40 GIAB O=C(Nc1ccccc1)c1ccc(CSc2nnnn2-c2ccccc2)cc1 5629523 HPFNWIGJEYPKBO-UHFFFAOYSA-N 387.468 4.207 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccccc2Cl)N3)C1 6732642 SKAYFXZZGMYMKH-OAHLLOKOSA-N 391.880 4.345 0 40 GIAB O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 5987416 HIZMWLSYNVPAQN-UHFFFAOYSA-N 389.904 4.493 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2ccccc2c1 7053615 MTVMBQTXSPVNKM-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccccc1-c1ccccc1 7235352 VZSIWPNDTQWWQY-AWEZNQCLSA-N 378.501 4.479 0 40 GIAB COc1cccc(-c2noc(COc3ccc(Br)c(C)c3)n2)c1 7781226 RLTOSNLWPBVRRL-UHFFFAOYSA-N 375.222 4.395 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(NC(=O)c2cccs2)cc1 8230327 RMAWMQHYJODOKJ-UHFFFAOYSA-N 394.452 4.414 0 40 GIAB COC[C@@H](c1cccc(C(F)(F)F)c1)N(C)Cc1cccc(C(=O)N(C)C)c1 83847543 IYZIOKSHPGJMLL-IBGZPJMESA-N 394.437 4.227 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)CN(C)Cc1csc(Br)c1 72032417 KIZAVHDZFNNZCZ-UHFFFAOYSA-N 399.329 4.130 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2sc(-c3ccccn3)nc2C)cc1 22285382 FHWRPYVTGXJHGU-SFHVURJKSA-N 379.485 4.499 0 40 GIAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1 408623153 DHKGNGYLYJTAIM-UHFFFAOYSA-N 398.871 4.154 0 40 GIAB CC(C)Oc1ccc2ccccc2c1/C=c1\sc2nc3ccccc3n2c1=O 408901705 AOWROPQTHODGDH-BKUYFWCQSA-N 386.476 4.397 0 40 GIAB Cc1cccc(NC(=O)COc2ccc(C(=S)N3CCC(C)CC3)cc2)c1 409238956 XMYYPKBUZJYTNM-UHFFFAOYSA-N 382.529 4.420 0 40 GIAB COc1ccc(C2(CNC(=O)CCc3cccc(Cl)c3)CCOCC2)cc1 56452180 JEZYJCZBODPEHO-UHFFFAOYSA-N 387.907 4.146 0 40 GIAB COc1ccccc1OCC(=O)Nc1nnc(-c2cccc(SC(C)C)c2)o1 36652641 NNWMTOUVJGPDNW-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB COc1cccc2c1ccn2CCC(=O)Nc1nc(-c2ccncc2)cs1 61718456 BVASWVZMTYIUPV-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349753 UIFLOACTPGYONE-MRXNPFEDSA-N 380.879 4.453 0 40 GIAB O=c1[nH]c(-c2ccc3c(c2)OCCO3)nc2cc(-c3ccc(F)cc3)sc12 557811037 SRDMVHCERJIKOT-UHFFFAOYSA-N 380.400 4.229 0 40 GIAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC 223196073 WSQJSXAZFGKWGS-JOCHJYFZSA-N 398.522 4.482 0 40 GIAB COc1cccc(CCCNC(=O)c2ccc(CN3CCCCCC3)cc2)c1 44906916 PYHXSPRZQYFKNK-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225096852 HAYSBOVFARMCJJ-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 224288577 ITQXVYYWBVDUPC-OAHLLOKOSA-N 383.473 4.318 0 40 GIAB CCOc1ccc(CCCNC(=O)Cc2cccc(Br)c2)cc1 225620923 NYGWBDDEYGJFQY-UHFFFAOYSA-N 376.294 4.139 0 40 GIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C 225013525 OFAORFPIBRKHKI-SFTDATJTSA-N 398.576 4.061 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224995744 JCHBDLHRFHQDDA-VQTJNVASSA-N 396.531 4.014 0 40 GIAB COc1cccc(NC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 225760281 ABRMSWRNRQTMOI-UHFFFAOYSA-N 375.428 4.269 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1cc(O)c(OCc2ccccc2Cl)cn1 49550793 HDWLLXAMCQGCQS-UHFFFAOYSA-N 398.802 4.001 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1C 225687941 IZQPZKNJBSDBOU-IBGZPJMESA-N 398.522 4.175 0 40 GIAB O=C(NCCOCc1ccccc1)c1ccc(CN2CCc3ccccc32)cc1 224337075 ZRILODQKYBVCKM-UHFFFAOYSA-N 386.495 4.196 0 40 GIAB O=C(CCc1ccc(Cl)cc1)NCc1nc(-c2ccc(Cl)cc2)no1 225311890 HBBVGWDCUQCNMD-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224593413 AODLFDYTFUIXRH-PMACEKPBSA-N 378.501 4.347 0 40 GIAB CC(C)CC(=O)N[C@@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 257212120 CCAMIKQEOJMPQN-JFIYKMOQSA-N 393.597 4.315 0 40 GIAB O[C@H](CN1CCC([C@@H](O)c2ccccc2)CC1)c1ccccc1C(F)(F)F 60466995 FICNGSBHBDMXFG-UXHICEINSA-N 379.422 4.184 0 40 GIAB C[C@H](Sc1nc(-c2cccnc2)n[nH]1)C(=O)Nc1cccc2ccccc12 5486839 HJWPXPSCOLBOLN-ZDUSSCGKSA-N 375.457 4.139 0 40 GIAB COc1ccc(/C=C2/SC(=O)NC2=O)cc1OCc1ccc(Cl)cc1 5720854 JXJQEYSBHDWSMV-CXUHLZMHSA-N 375.833 4.252 0 40 GIAB COc1ccc(C2(O)CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12292353 MFSFZMCGJIGCCP-LJQANCHMSA-N 396.314 4.019 0 40 GIAB CC(C)Cn1nnnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 12932923 MOBRVXFJBLPIHY-UHFFFAOYSA-N 394.715 4.020 0 40 GIAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2ON1c1ccccc1 13770202 QOYHOFGUUCNIKW-VABKMULXSA-N 398.462 4.355 0 40 GIAB CCCNC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1 16639516 PNRRNTHUKGFWLB-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3F)cc2)CCCN(C(=O)CC)C1 19498605 QSAIWIIRRZHSEM-XMMPIXPASA-N 396.506 4.190 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)c3ccccc3C(F)(F)F)s2)cn1 1889205354 SYQLFCGKRQWZGV-UHFFFAOYSA-N 379.407 4.140 0 40 GIAB O=C(Nc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1 28250846 UVRXQTVBPVZVRC-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB Fc1ccc(Cn2nnc3c(SCc4ccc(Cl)cc4)ncnc32)cc1 4166473 FURPJPUYWXLVME-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB O=C(c1ccc2c(c1)CCCC2)N1CCN(c2nc3ccc(F)cc3s2)CC1 4583454 FDBGOSPFTJQUQR-UHFFFAOYSA-N 395.503 4.277 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)cn1 9909850 FKCYYTCDRRAVQN-UHFFFAOYSA-N 393.874 4.012 0 40 GIAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3C[C@H]4CC=CC[C@H]4C3)C2=O)cc1 15080394 QPMCHOOYPAUDMX-JQVVWYNYSA-N 396.531 4.176 0 40 GIAB O=C(CSc1ccc(F)cc1)NCc1ccc(C(=O)c2ccco2)s1 211081908 YCUSYBLJGKJIBG-UHFFFAOYSA-N 375.446 4.120 0 40 GIAB CCC[C@H](NC(=O)[C@H](C)S(=O)(=O)Cc1cc(C)ccc1C)c1ccccc1 40121864 RDQITBCRPVGNQT-RXVVDRJESA-N 387.545 4.264 0 40 GIAB C[C@H](NCc1cccc(OCc2ccccn2)c1)c1ccc(-n2cncn2)cc1 30545433 XNXAARQMJJSBGH-SFHVURJKSA-N 385.471 4.092 0 40 GIAB O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(Cc2ccc(F)cc2)s1 32070711 GZXMGFBRYFAWQX-INIZCTEOSA-N 385.489 4.314 0 40 GIAB COc1cc(/C=C/C(=O)N(C)[C@@H]2CCCc3ccccc32)cc2c1OCCO2 32722043 FHNNIARSWIXEAT-GNISGLHKSA-N 379.456 4.016 0 40 GIAB CCOc1ccc([C@@H](NC(=O)c2cc3ccccc3[nH]c2=O)c2ccccc2)cc1 32914796 UHLUIWVBQHUADZ-QHCPKHFHSA-N 398.462 4.446 0 40 GIAB Cc1cccc(OCC(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)c1 32912901 SKZYAFRXWLMYFO-UHFFFAOYSA-N 384.476 4.379 0 40 GIAB CC[C@H](C)NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 844952 WZKQCNJHYBHHNG-JTQLQIEISA-N 380.345 4.083 0 40 GIAB CCC(=O)c1cc2c(cc1NC(=O)c1cccc(Br)c1)OCCO2 1443480 FINDAPXVDGNVBH-UHFFFAOYSA-N 390.233 4.065 0 40 GIAB O=C(N[C@H](C(=O)O)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 2379424 UUEGPRZUDVECNF-NRFANRHFSA-N 391.398 4.490 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccccc1 2410170 JKXGAWLSLXITLF-FQEVSTJZSA-N 377.440 4.153 0 40 GIAB O=C(NCc1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2485400 XWHDQAXGVCPZQP-UHFFFAOYSA-N 378.382 4.264 0 40 GIAB COc1ccccc1[C@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 2502540 VIMLWCWIRNCQMV-NRFANRHFSA-N 380.469 4.010 0 40 GIAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)NCc1ccc(Cl)cc1 3302711 WYLBOAJKDAYVGL-UHFFFAOYSA-N 389.854 4.151 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccs1 3354980 SHGRNIMNGUQQIP-INIZCTEOSA-N 398.557 4.312 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCCCC2)cc1 3430229 KKKOWDJTGRAHKC-QHCPKHFHSA-N 391.515 4.062 0 40 GIAB CCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(C)=O)c1)C2=O 4113427 CHISPSBOJKKZQV-UHFFFAOYSA-N 379.412 4.037 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)Nc4ccccc4OC)sc3nc2c1 4125510 KCFUXYNAHCWBPR-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB O=C1CSc2ccc(C(=O)OCCOc3c(Cl)cccc3Cl)cc2N1 4462742 LAOUHOXOMJCKJJ-UHFFFAOYSA-N 398.267 4.273 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N1CCc2ccccc21 4563470 BCCHRSJTFYNLPY-CYBMUJFWSA-N 398.919 4.205 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1 4880926 PHXYPWAAOZQYJJ-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)on2)sc(C)c1C 4881224 PXWJZLXSHLYVPC-UHFFFAOYSA-N 386.429 4.155 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccncc2)N1Cc1ccccc1 5516535 DJDCTYRLRSWJMV-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB C[C@H](O)CNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 5895958 HUGBZBJIBROECG-LBPRGKRZSA-N 376.485 4.188 0 40 GIAB CCOC(=O)[C@@](NC(=O)OCc1ccccc1)(OCc1ccccc1)C(C)C 6403403 WWBOXHNDGMYILS-QFIPXVFZSA-N 385.460 4.045 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 7057098 IVPQVLNWBKXZFO-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc2ccccc2c1 7136292 AELYCRDLOMMMFS-JMGYQRAPSA-N 395.480 4.151 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)n[nH]2)c1C 7729859 QELIWNMGTCHNTR-CQSZACIVSA-N 382.489 4.291 0 40 GIAB COc1ccc(Nc2nc(CSc3nnnn3C3CCCC3)cs2)cc1 8429855 AZMKFNJHMLRLRI-UHFFFAOYSA-N 388.522 4.289 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(F)ccc1Br 8430723 HACIBQAQPANNDQ-UHFFFAOYSA-N 391.284 4.114 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(-c4ccoc4C)o3)on2)cc1 8573274 PEKSAVCUGOEOGP-UHFFFAOYSA-N 396.428 4.332 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(C2CC2)n1C1CC1 9112826 LIBBZPBLHWAHNC-UHFFFAOYSA-N 394.903 4.034 0 40 GIAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)OC(C)C 9250167 ACVWMQATJUOTBK-UHFFFAOYSA-N 388.489 4.003 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)c2Cl)cc1 9576120 KRBFOIBADVMWMV-UHFFFAOYSA-N 383.835 4.183 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(COc2ccccc2)cc1 9834723 PABNMJIUUCCUMY-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1NS(C)(=O)=O 10314264 NAUYLTKQPNWYJR-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB CC(C)[C@@H](N[C@H](C)C(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 11092916 HJLSIHSGLKSFEG-JLTOFOAXSA-N 388.895 4.425 0 40 GIAB COC1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1 12092991 YCHPPZBMASXYHW-UHFFFAOYSA-N 384.863 4.323 0 40 GIAB COc1ccc(N(CCc2ccccn2)C(=O)c2csc(C(C)=O)c2)cc1 12325554 QMZADNLIXUCEKP-UHFFFAOYSA-N 380.469 4.244 0 40 GIAB O=C1CCCCC[C@@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 12375498 ZKZMTUVJGSWYTM-HTAPYJJXSA-N 383.875 4.224 0 40 GIAB COc1cc(/C=C/C(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC 12895014 UKIUELPKHYHQDA-MDZDMXLPSA-N 379.456 4.042 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(-n2cncn2)cc1 12984849 WJYNDUXDECLVMI-CQSZACIVSA-N 376.391 4.157 0 40 GIAB COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cc(C)cc(C)c2)CC1 13324464 OTWYSTTWYMGOFL-UHFFFAOYSA-N 387.911 4.315 0 40 GIAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 13613672 ONCQWUVHKKALEN-OAHLLOKOSA-N 393.380 4.067 0 40 GIAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccc(Cl)cc1Cl 13714211 AKPHMXPILKLPHH-UHFFFAOYSA-N 377.271 4.411 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1)c1ccccc1 14792878 NDVITLCTHKOADZ-MRXNPFEDSA-N 376.431 4.498 0 40 GIAB CCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690115 UGTOHIBDPOHLSZ-RKVPGOIHSA-N 384.549 4.435 0 40 GIAB Cc1ccccc1COC(=O)c1nnn(-c2ccccc2Br)c1C 16845722 FFSRGLCNAVVTMK-UHFFFAOYSA-N 386.249 4.004 0 40 GIAB Cc1cccc(CCNC(=O)CC2CCN(C(=O)CC3CCCCC3)CC2)c1 19748840 ZWBINEKSFSWJCU-UHFFFAOYSA-N 384.564 4.253 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccncc2)N2CCOCC2)c1C 19879518 YAOMJGCWLVWMNH-LJQANCHMSA-N 397.500 4.027 0 40 GIAB COc1cccc(-c2nnc(CSc3nc(-c4cccc(C)c4)n[nH]3)o2)c1 19927573 OHUCVGMLJZRZFQ-UHFFFAOYSA-N 379.445 4.131 0 40 GIAB CCCCCCn1c(=N)n(C[C@@H](O)COc2cccc(C)c2)c2ccccc21 20059817 WJZWXNNJEAGCKQ-LJQANCHMSA-N 381.520 4.251 0 40 GIAB CCCCCC(=O)Nc1ccc(-c2nc3ccccc3o2)c(OCC(=O)O)c1 20158085 XZROPCGTLBRMSK-UHFFFAOYSA-N 382.416 4.477 0 40 GIAB CN1C(=O)CC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 20738855 DOKXIYTUYXMXGB-SJLPKXTDSA-N 376.378 4.254 0 40 GIAB Cc1ccc(C)c(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3c(Cl)cccc32)c1 20745882 IDLGVRJIYUULPF-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB Cc1ccc(NC(=O)[C@H](OC(=O)Cc2c(C)noc2C)c2ccccc2)cc1 21493263 UNBORMFWEXGVGD-OAQYLSRUSA-N 378.428 4.066 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1noc(-c2ccc(Cl)cc2)n1 21800670 VARWTBSUSFXBCE-AWEZNQCLSA-N 375.787 4.325 0 40 GIAB COC(=O)c1occc1CSc1nc2ccccc2c(=O)n1CCC(C)C 24914705 HXOZOMCXOQBWIC-UHFFFAOYSA-N 386.473 4.115 0 40 GIAB CCCCN1C[C@@H](c2nc3ccccc3n2Cc2ccccc2OC)CC1=O 27792480 HOTVOSKPCXVQHM-SFHVURJKSA-N 377.488 4.209 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)NC[C@H](c3ccccc3)N3CCCCC3)oc2c1 28291757 VPIHOXFXGDZXMI-HXUWFJFHSA-N 390.483 4.058 0 40 GIAB COc1ccc(-c2cc(C(=O)N(C)C)c3c(C)nn(-c4ccccc4)c3n2)cc1 28619408 INFNEACMPPINAU-UHFFFAOYSA-N 386.455 4.106 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 32451222 SCSICKLIDQQRCQ-HXUWFJFHSA-N 388.467 4.038 0 40 GIAB CCCc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 32857703 YVSCVUSPNPVAEP-UHFFFAOYSA-N 387.530 4.285 0 40 GIAB C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4cccc(Br)c4)cn1c23 33088861 CWZYTGMMNWPANY-NSHDSACASA-N 383.245 4.133 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccccc1 35291484 VZIQFWDKYSJELS-UHFFFAOYSA-N 396.497 4.379 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(=O)oc2ccccc21)c1ccc(Cl)cc1Cl 36394462 HZKIAFOGDMANOU-QWRGUYRKSA-N 379.243 4.340 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 40105519 VSBJPJXMAVJOQL-KDOFPFPSSA-N 393.915 4.184 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)COc2ccccc2-c2ccccc2)C1 40121341 OKZMUTKVRBNEQE-PMACEKPBSA-N 380.532 4.217 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1 44912089 OTRNPDMJDZHMCC-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB C[C@H](NC(=O)Nc1cccc2ccccc12)c1cccc(NS(C)(=O)=O)c1 48051110 LYGVTCVTTLNYMU-AWEZNQCLSA-N 383.473 4.094 0 40 GIAB Cc1nnc([C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)o1 48186685 IGYPNOJJQJNKAD-QWRGUYRKSA-N 392.916 4.088 0 40 GIAB Cc1nc(N(C)Cc2nnc3n2CCCCC3)c2c(CC(C)C)csc2n1 48286113 CUKUGGVOJZOVKD-UHFFFAOYSA-N 384.553 4.153 0 40 GIAB COc1ccc(CCC(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1 48374567 ZRGBPGFVFPXYMN-UHFFFAOYSA-N 380.488 4.073 0 40 GIAB Brc1ccc(CN2CC(c3nc(-c4cccs4)no3)C2)s1 49484461 COIZVYUNVDLRGW-UHFFFAOYSA-N 382.308 4.222 0 40 GIAB COCc1ccccc1C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 55833833 BUJOSNJHCWLAHQ-UHFFFAOYSA-N 392.430 4.154 0 40 GIAB Cc1cc(=O)oc2cc(NCC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12 57668243 JILZDIQZTNJWSH-UHFFFAOYSA-N 376.334 4.171 0 40 GIAB Cc1ccc(NC(=O)CNC(=O)c2ccc(F)cc2)c(OCc2ccccc2)c1 58060999 ORLHPTYISUBCTM-UHFFFAOYSA-N 392.430 4.082 0 40 GIAB CCCCN(C)c1ccc(C(=O)N[C@@H](CC(=O)OC)c2ccc(F)cc2)cc1 58155400 NNFMWMNCOUOVJT-FQEVSTJZSA-N 386.467 4.096 0 40 GIAB CCC[C@H](NC(=O)CNC(=O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 58216707 XIWRWUMWNWVMGS-SFHVURJKSA-N 392.421 4.022 0 40 GIAB O=S(=O)(Nc1cccc(OCc2cscn2)c1)C1=Cc2ccccc2CC1 58366095 JJNXPVLRSTZGLH-UHFFFAOYSA-N 398.509 4.451 0 40 GIAB C[C@H](C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)n1nc(-c2ccco2)ccc1=O 62012632 YIYZJNSMDHUKER-OAHLLOKOSA-N 397.434 4.274 0 40 GIAB O=C(C[C@H]1C=CCC1)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 65781794 VUZPHAQCTFSGRZ-ZDUSSCGKSA-N 377.271 4.498 0 40 GIAB Cc1cc(Br)ncc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1 79001480 LSOSWFNKNQIFGM-UHFFFAOYSA-N 396.093 4.260 0 40 GIAB O=C(Cc1cn2ccsc2n1)NC(c1ccc(F)cc1)c1ccc(F)cc1 84393077 LOQHJXJEVFCWMP-UHFFFAOYSA-N 383.423 4.122 0 40 GIAB Cc1cccc(CCCOC(=O)Cc2c[nH]c3cccc(Br)c23)n1 89688930 ZHAYLONADQAYJS-UHFFFAOYSA-N 387.277 4.352 0 40 GIAB Cc1ccnc([C@@H](NC(=O)Cc2csc(-c3ccccc3Cl)n2)C2CC2)n1 89701892 RUJIYOLCUJRHQE-SFHVURJKSA-N 398.919 4.372 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CCC(CSc2ccccn2)CC1 90608064 KBUFTRGDPUPOJB-UHFFFAOYSA-N 375.925 4.449 0 40 GIAB c1ccc(-c2ccc3nc(C4CCN(Cc5nccs5)CC4)nn3c2)cc1 96038172 GNWOQJFDEVZYBY-UHFFFAOYSA-N 375.501 4.232 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(F)c1)C2 100426160 RVTNJXYXCKIDJV-PMACEKPBSA-N 395.478 4.482 0 40 GIAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CC(C)C)c(=N)c32)cc1 100512609 YGZSEDXWMNIVHF-IBGZPJMESA-N 377.444 4.019 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nn2c(O)cc([C@@H]3CC(=O)N(CC(C)C)C3)nc12 100732964 WGYILYNLXAXCCJ-OAHLLOKOSA-N 398.894 4.036 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 102674208 BMCBONUGOOPPHO-JLTOFOAXSA-N 376.416 4.253 0 40 GIAB C[C@H](OC(=O)c1cccc(C[S@@](C)=O)c1)[C@H](C)c1ccc2ccccc2n1 108353226 IHNQIDFOKJWYLF-MPEQGZPJSA-N 381.497 4.462 0 40 GIAB Clc1cc(I)cc(Cl)c1I 205360624 WPRZZIVGTHKEFT-UHFFFAOYSA-N 398.796 4.203 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)cc1 210808419 UFITWRFCRWDDOF-YSWHLYNJSA-N 378.453 4.226 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccccc3Cl)n2)cc1 219062921 XTEFBEFWIQKOPZ-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3ccccn3)N21 222710892 RJUSZUDLJUIPMG-DZFGPLHGSA-N 389.528 4.306 0 40 GIAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222918452 YNUVSPCQKSQDOK-GOSISDBHSA-N 384.495 4.092 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc4c(c3)CCCC4)n2)c1 223218534 RMUPTBCUMRNHPD-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223710574 LOXUZRUHWRFMNC-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCOc1ccccc1CN(C)S(=O)(=O)c1ccc(OC)c(C(C)C)c1 223741104 ZYXZUZOLGNCGTG-UHFFFAOYSA-N 377.506 4.038 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(COc2ccc3ccccc3c2)c1 224319786 TVIBQHYWHRZOSU-MRXNPFEDSA-N 379.456 4.192 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225001101 YVPMCJNMYNNTGG-KRWDZBQOSA-N 376.456 4.082 0 40 GIAB O=C(CCc1ccc(Cl)cc1)NCc1nc(-c2ccccc2Cl)no1 225311844 OGKJYNMWCANPLJ-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2cccc(OCC)c2)cc1Cl 225440338 CUHBGOYIMWOYSY-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225618731 NDYPPFRVIJOHAF-PGRDOPGGSA-N 376.541 4.474 0 40 GIAB CCCc1nnsc1C(=O)Nc1cc2nc(-c3ccccc3)oc2nc1C 225625450 OALIQRGYKDFSBK-UHFFFAOYSA-N 379.445 4.255 0 40 GIAB Cc1cccc(CS(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 225633218 PSFCXDLDKXEUKG-UHFFFAOYSA-N 391.543 4.081 0 40 GIAB Cc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1ccc(Br)cc1 256052878 PAGREGLBQLOJCM-FPYGCLRLSA-N 375.218 4.383 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)cn1 257214971 CODBEDCNQKXHFN-LJQANCHMSA-N 377.444 4.036 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3Cl)C(=O)[C@@H]2C1 408687029 TXTKMOPGUIDLFA-GOEBONIOSA-N 394.858 4.438 0 40 GIAB O=C(NCc1ccccn1)c1ccc(NCc2cccc3cn[nH]c23)cc1Cl 559998314 RETGXCPSFSCPPS-UHFFFAOYSA-N 391.862 4.153 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(F)cc2Cl)c(C)c1-c1ccsc1 575612367 CHJPJBUNJUNFPT-UHFFFAOYSA-N 377.872 4.451 0 40 GIAB COCCN(C(=O)c1cccc(C(F)F)c1F)[C@@H]1CCCc2cccnc21 606445060 QEVYEGNKNAXFQV-MRXNPFEDSA-N 378.394 4.325 0 40 GIAB COc1ccc(C(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)cc1F 670319251 PVXZMGBOFKFTEJ-AWEZNQCLSA-N 377.462 4.088 0 40 GIAB COc1cccc(Oc2ccc(C(=O)N[C@@H]3CCCO[C@H]3CC(C)C)nc2)c1 1529917945 QPFWTXJVINTYRX-CTNGQTDRSA-N 384.476 4.206 0 40 GIAB COCc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)cc1 1615153229 BBZCMQKIYHQSDV-KNQAVFIVSA-N 396.506 4.492 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@H](O)c1ccc(-c2ccco2)o1 1775965591 FKQNXRIZGLFUDY-OAHLLOKOSA-N 393.361 4.341 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1nnc2ccccn12 52759173 LPCDOKPEGMTMNU-LBPRGKRZSA-N 389.440 4.090 0 40 GIAB C[C@@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)Nc1ccccc1 9466149 LYKBGYPRQDDBIC-OAHLLOKOSA-N 378.453 4.417 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2C)o1 858836 OQPNVZOGWYZEEF-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)N1CCCCC1 892244 GXTDBDNWNBEZKV-UHFFFAOYSA-N 384.549 4.420 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3cccs3)C3CCCC3)c3nnnn3c2c1 1367285 SPGLPUYQQOXOAO-UHFFFAOYSA-N 391.500 4.232 0 40 GIAB Cc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1N 2233517 GWSURYVMFFRGMU-UHFFFAOYSA-N 375.295 4.022 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c(C)c1 2454326 BJAHDQVQFAOVDF-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N 3272683 RJSUJRBSXCTZCX-OAHLLOKOSA-N 395.532 4.212 0 40 GIAB CCOC(=O)c1cc2occc2n1CC(=O)Nc1ccccc1C(F)(F)F 4968485 OVQOFPVAPFXESW-UHFFFAOYSA-N 380.322 4.069 0 40 GIAB CCn1c(SCCOc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1 4998645 HJPQJSWBZAHLAG-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 724319 BUKCDKKSQNASEV-UHFFFAOYSA-N 383.517 4.459 0 40 GIAB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 103718857 QBVTXTATPANQPF-HNNXBMFYSA-N 386.879 4.429 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)cc1 780139 HXVSGEWPAXVWTR-HSZRJFAPSA-N 391.854 4.347 0 40 GIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCc4ccccc4C3)ccc21 8313010 IGRBLXAWKUZYBE-QHCPKHFHSA-N 383.447 4.339 0 40 GIAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C)ccc2C)cc1 8433441 DRVDSOUARPVBQI-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB O[C@@H](COCc1ccccc1Cl)Cn1c(C(F)(F)F)nc2ccccc21 23043207 DBXHOQYPDOLJCX-CYBMUJFWSA-N 384.785 4.286 0 40 GIAB CCOC(=O)c1c(N)n(-c2ccc3ccccc3c2)c2nc3ccccc3nc12 939292 FIPNEDOLYRLLSL-UHFFFAOYSA-N 382.423 4.486 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1 59843117 WZTDLFRYEPJUQV-UHFFFAOYSA-N 397.283 4.381 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(COc2ccccc2)cc1)c1cccs1 23845955 KAXSOJNNBNLAAM-FQEVSTJZSA-N 380.513 4.360 0 40 GIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2c(C)noc2C)cc1 61717632 IJVQIRSQTHMXRN-CYBMUJFWSA-N 398.440 4.201 0 40 GIAB C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)c1nc2ccccc2c(=O)[nH]1 23969664 RKAPXHKEGSRLIB-JTQLQIEISA-N 383.864 4.215 0 40 GIAB CC[C@H](C)n1nccc1NC(=O)c1cnn(-c2cccc(Br)c2)c1 106598479 BBRJMUAMTFLCJD-LBPRGKRZSA-N 388.269 4.055 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)Nc1ccccc1C(F)(F)F)C2 56531978 JOCCJYRVRFMTCX-UHFFFAOYSA-N 377.366 4.254 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 21632728 SDKPMFUEVIXFFR-UHFFFAOYSA-N 380.488 4.454 0 40 GIAB CN(CCC(=O)Nc1cc(Cl)ccc1Cl)C[C@@H]1COc2ccccc2O1 26922360 TZBZWVDSFKYYRC-CQSZACIVSA-N 395.286 4.094 0 40 GIAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)[C@H]1Cc2ccccc2O1 12647937 MTVLLZPQKPKHBO-GOSISDBHSA-N 376.437 4.176 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 10302002 CPWSYIQFOAKILL-UHFFFAOYSA-N 387.432 4.214 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10332754 RPAGWRLORHJHSX-QGZVFWFLSA-N 379.504 4.063 0 40 GIAB CCc1cccc(CC)c1Nc1nnc(S[C@@H]2CCCCNC2=O)s1 10426920 ZEWYGLIMQOZFHW-CQSZACIVSA-N 376.551 4.167 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccccc1F 2405583 INBKRINVGMIVOG-FQEVSTJZSA-N 395.430 4.292 0 40 GIAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1F 12769674 AZDAIUZFSDOJSA-BETUJISGSA-N 377.485 4.021 0 40 GIAB Cc1cccc(-n2c(C)nnc2S[C@H](C)c2nc(-c3ccncc3)no2)c1 29035401 MHAHNLIITHVIHT-CYBMUJFWSA-N 378.461 4.182 0 40 GIAB Cc1cc(NC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)no1 12879424 IUADOHGSCJUNSU-UHFFFAOYSA-N 387.443 4.500 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc12 12812366 FVCRXPZXMUHLKT-GOSISDBHSA-N 396.560 4.067 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)o2)cc1 3459122 PXOYXXHPQUGDOV-UHFFFAOYSA-N 393.827 4.269 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1nccs1)NCC1CCCCC1 3435566 UMROUXGSUYNUFZ-UHFFFAOYSA-N 389.546 4.184 0 40 GIAB O=c1c2ccccc2nc(CN2CCC[C@@H]2c2cccs2)n1Cc1ccco1 12973285 FVZSENPGSSGZQI-LJQANCHMSA-N 391.496 4.436 0 40 GIAB C[C@H](Sc1nnc(-c2ccc[nH]2)o1)C(=O)N1CCC(Cc2ccccc2)CC1 18454869 WVYXYXMNXNSHLE-HNNXBMFYSA-N 396.516 4.027 0 40 GIAB O=C(NCC(=O)N1CCCc2ccccc21)c1c[nH]cc1-c1ccc(Cl)s1 64027961 CBRISYISZMVUQO-UHFFFAOYSA-N 399.903 4.106 0 40 GIAB CCOC(=O)c1cnc2c(-c3cccc(Cl)c3)c(CC)nn2c1/C=C/N(C)C 22607526 UENVLGMMIBPOED-ZHACJKMWSA-N 398.894 4.321 0 40 GIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2F)s1 28932526 TZDLIAAZLXHASJ-UHFFFAOYSA-N 399.472 4.124 0 40 GIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(F)cc1 67192532 VRLWZDCVQJETOX-UHFFFAOYSA-N 386.810 4.349 0 40 GIAB O=C(Nc1ccccc1I)c1ccc(Cl)cc1F 15577796 RBXITTGSZQBGCZ-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB Cc1ccc2c(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cc(=O)oc2c1 7238814 BYAGFLPCRCIWJP-UHFFFAOYSA-N 388.423 4.261 0 40 GIAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3ccc(Cl)cc3)ccc21 7339202 SJBJJIQMWMBIKB-UHFFFAOYSA-N 395.933 4.027 0 40 GIAB COc1cc(CSc2nnnn2-c2c(C)cccc2C)ccc1OC(F)F 7593930 UUQKOGPFTULFOA-UHFFFAOYSA-N 392.431 4.181 0 40 GIAB COc1ccc(-c2nnc(NCc3ccnc(N(C)C)c3)c3ccccc23)cc1 96006369 VAFMLVWFWCLEPZ-UHFFFAOYSA-N 385.471 4.379 0 40 GIAB Cc1ccc(-c2cc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc(C)n2)cc1 19822012 XHUFVUSOIMVEBI-UHFFFAOYSA-N 385.471 4.302 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1 16263133 LATKHNISIOQWMI-HXUWFJFHSA-N 390.874 4.384 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)s1 7960682 QHJAAKUGMTZXEG-UHFFFAOYSA-N 380.473 4.188 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 7905792 MHWREKSIKKHDMT-UHFFFAOYSA-N 384.505 4.060 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 7924720 DNXJIDIRYWGWDF-UHFFFAOYSA-N 376.378 4.196 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8393416 DIDMVPQZAXGWIJ-UHFFFAOYSA-N 383.492 4.379 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 409244424 CLUXDDGQJOHMSZ-OVCLIPMQSA-N 377.227 4.100 0 40 GIAB COc1cc(-c2ccccc2)sc1C(=O)NCc1cc(Br)c[nH]1 72306805 JHNGGQHBMCVXPJ-UHFFFAOYSA-N 391.290 4.444 0 40 GIAB CN1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](c2ccccc2)C1 96797746 JQCCULMYXWDYBF-KRWDZBQOSA-N 379.382 4.106 0 40 GIAB Cc1ccccc1-n1nc(C)c(CN(C)C(=O)C[C@@H](O)c2cccc(F)c2)c1C 95441947 HODQQFVTGUIWMD-JOCHJYFZSA-N 395.478 4.019 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccn(Cc2ccccc2F)n1 28238673 HSKVGNWCLDZPAQ-UHFFFAOYSA-N 389.434 4.125 0 40 GIAB COc1cc(/C=C\C(N)=O)cc(Cl)c1OCc1cccc(Br)c1 409416195 DNKQUCCIVSTYEO-WAYWQWQTSA-N 396.668 4.189 0 40 GIAB COc1ccc(CN2CCC(c3nnc4ccc(-c5ccccc5)nn34)CC2)cc1 306130800 JPUXIVKENIKUDE-UHFFFAOYSA-N 399.498 4.180 0 40 GIAB COc1ccc([C@H](C)NC(=O)N2CCC(c3ccc(O)cc3)CC2)c(C)c1OC 513417491 ZITGQRYZVWPYIL-INIZCTEOSA-N 398.503 4.368 0 40 GIAB CCn1c(SCC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1ccccc1Cl 216032896 KRHPBQUWQLJKPX-IOASZLSFSA-N 390.940 4.015 0 40 GIAB CCN(CC)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72212874 ATNODAIIDUQHDD-FQEVSTJZSA-N 387.549 4.152 0 40 GIAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 32593688 RAVJIQPVPVRLDL-UHFFFAOYSA-N 391.832 4.027 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc(-c3ccccc3F)s2)n1 36395358 AUWFKUDCLNOSCX-UHFFFAOYSA-N 390.461 4.369 0 40 GIAB O=C(NCc1cc(-c2cccc(Cl)c2)no1)NCc1ccc(F)cc1F 66089180 CEUXIGNPPJVOQS-UHFFFAOYSA-N 377.778 4.273 0 40 GIAB C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccccc1 222526087 NCQVLOBIPAPVNY-KRWDZBQOSA-N 394.496 4.003 0 40 GIAB CCOC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc2ccccc2c1 225052204 WJMPEFFJYMZCQK-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB NC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1 44085367 SIKZIXVLDBSTTC-UHFFFAOYSA-N 378.284 4.424 0 40 GIAB COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c(OC)c1OC 222908590 WYCJCVTXYICTIK-GRNBYLDVSA-N 395.499 4.482 0 40 GIAB Cc1ccc(CSCCNC(=O)Cc2cccc(Br)c2)cc1 225612725 LQGLNYWOHNWPAV-UHFFFAOYSA-N 378.335 4.350 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225713380 WMKULIXZIGUKEW-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CCOc1cc(CNC(=S)Nc2cccc(Br)c2)ccc1OC 225770078 LXGBHXMVTZFBPY-UHFFFAOYSA-N 395.322 4.343 0 40 GIAB CCc1cccc(NC(=O)N2CC[C@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)c1 96227278 PGDJIFZZRJJXMP-KNQAVFIVSA-N 381.451 4.271 0 40 GIAB Cc1cc(N2CCCCC2)nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)n1 96120824 XSCGFJZJFUPACX-UHFFFAOYSA-N 393.413 4.116 0 40 GIAB Cc1ccc(C)c(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c1 97994271 WMKIEVTVDAMRNO-XSFVSMFZSA-N 385.427 4.187 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@H](c3cc(-c4ccc(F)cc4)cc(C)n3)C2)cn1 257328704 XGTUCUABTRLSPY-SFHVURJKSA-N 390.462 4.314 0 40 GIAB COc1ccccc1[C@@H]1C[C@H]1C(=O)NCCc1c[nH]c2cc(F)c(Cl)cc12 629619377 JZLKYYBUIOZXNH-JKSUJKDBSA-N 386.854 4.431 0 40 GIAB C[C@@]12CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)C[C@@H]1C2(F)F 646536216 QAWWQYOSZJGAGE-LAUBAEHRSA-N 385.458 4.394 0 40 GIAB O=S1(=O)CC[C@H](N(Cc2ccccc2)C(c2ccccc2)c2ccccc2)C1 575420076 FHSIOCHJBWKQOJ-QHCPKHFHSA-N 391.536 4.465 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cnccc2C)c2ccc3c(c2)OCCO3)s1 668541390 KIXJZKVXZLYSBO-UHFFFAOYSA-N 394.496 4.307 0 40 GIAB CCN(CC)Cc1ccc(C(=O)N[C@@H]2CCc3cc(Br)ccc32)o1 56996827 UNIQTGXTKLAILY-QGZVFWFLSA-N 391.309 4.301 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cccc(I)c2)c(C)c1 8097388 JPKZIJDOFXIFEM-UHFFFAOYSA-N 379.241 4.180 0 40 GIAB COC(=O)c1cc(-c2c(C(F)(F)F)oc3c(C)c(O)ccc3c2=O)c(C)o1 5532507 TXSVBKPDVMEHPJ-UHFFFAOYSA-N 382.290 4.181 0 40 GIAB CC(=O)N1c2ccc(NC(=O)c3nc(-c4ccc(F)cc4)oc3C)cc2C[C@@H]1C 12204672 ZMWXNFDRMGPQCN-LBPRGKRZSA-N 393.418 4.339 0 40 GIAB Cc1c(-c2ccccc2)c(=O)oc2c3c(ccc12)OCN(C[C@@H]1CCCO1)C3 12442432 BDCJIIHZUSKSBF-KRWDZBQOSA-N 377.440 4.099 0 40 GIAB biogenic Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 12527863 XPALLOQGJSQAOO-UHFFFAOYSA-N 392.406 4.325 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CNC(=O)c3ccccc3)s2)cc1Cl 12910379 OJXDGFVJCLHAOB-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccncc1 17862474 IBXQASRNSVVFOE-MYDTUXCISA-N 380.447 4.325 0 40 GIAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CC2)C1 19449025 LWMXGTXSJNAMEX-VWLOTQADSA-N 390.527 4.049 0 40 GIAB O=c1cc(CSc2ccc3ccccc3n2)nc2ccc(Br)cn12 5626768 CHFFJKZTWYUSCY-UHFFFAOYSA-N 398.285 4.298 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cc2c(s1)CC[C@H](C)C2)N1CCCC1 32688917 RYUDAEZDJXKODK-LPHOPBHVSA-N 398.572 4.448 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)NC3CCCC3)c1)c1ccccc1O2 4969274 AAHQAAWCQRVIKP-AUSIDOKSSA-N 391.471 4.129 0 40 GIAB O=C(CCc1ccccc1)NC[C@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1 9101947 ROWPFHXYOBCIJP-HNNXBMFYSA-N 393.270 4.068 0 40 GIAB COc1ccc(-n2nnc(C(=O)OCc3cc(C)ccc3C)c2C)cc1Cl 12416106 AVIRBFULPPLUKO-UHFFFAOYSA-N 385.851 4.212 0 40 GIAB Cc1ccccc1[C@@H]1CCN(C(=O)c2cc(-c3cccnc3)on2)CCS1 219290765 AMJUMZMLFGBMAX-FQEVSTJZSA-N 379.485 4.365 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)cc1 575619940 NKFSTYCEIDAWGG-UHFFFAOYSA-N 389.455 4.107 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)c2cccs2)cc1C 585146736 JLTASQOAWUJIBV-INIZCTEOSA-N 375.515 4.377 0 40 GIAB O=C(Nc1ccc(F)cc1)O[C@H]1CCC[C@@H](NC(=O)c2c(F)cccc2F)C1 77200291 VPCNURFDVXAZQQ-CABCVRRESA-N 392.377 4.394 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)c2cc(-c3ccco3)on2)C1 40091129 OHKUUEBOOGSCIV-HUUCEWRRSA-N 393.443 4.305 0 40 GIAB C[C@@H](OC[C@H](O)CN1CCC(c2ccc(O)cc2)CC1)c1ccc(Cl)cc1 32895622 NWZKWPVUZHVZCA-OPAMFIHVSA-N 389.923 4.364 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 990784 YOKZDOHGMFSHGE-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C)cc4)no3)C2)cc1 1363281 TWRWQCXYAFPMDS-LJQANCHMSA-N 391.471 4.464 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cccc4ccccc34)sc2c1 1518664 OMHSMUCTUCFKSG-UHFFFAOYSA-N 396.493 4.034 0 40 GIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)O)n1-c1c(C)cccc1C 1573462 LWNXLFXLHYXBNT-UHFFFAOYSA-N 397.500 4.257 0 40 GIAB O=S(=O)(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(Cl)cc1 2779227 FNIDKGJBFLYNAM-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB O=C1OCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3411216 BYKLXFFTUJIFTG-MRXNPFEDSA-N 385.876 4.054 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 4026989 UQHKLJJUIGLUKP-MPQCOTKXSA-N 388.504 4.295 0 40 GIAB biogenic CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1 4679724 KHGCHCZEZNMUMC-UHFFFAOYSA-N 376.865 4.288 0 40 GIAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OC)cc2OC)cc1 4746965 VHDRHKFUMDYSEX-CYBMUJFWSA-N 388.489 4.008 0 40 GIAB COc1cccc2cc(-c3nnc(SCC(=O)c4ccc(F)cc4)n3C)oc12 4814620 RMDQTQCAJNEHLK-UHFFFAOYSA-N 397.431 4.351 0 40 GIAB CCCCCCN[C@@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O 5258015 KIVIEDPDAOKSIQ-FQEVSTJZSA-N 383.492 4.382 0 40 GIAB COCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)Nc1ccccn1)CC2 5396034 CFPWUDQLRPKLQR-FUHWJXTLSA-N 382.504 4.103 0 40 GIAB biogenic,in-vitro CCOc1ccc(C(=O)OCC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1 5617421 OYNYVTDANBYPNH-OAHLLOKOSA-N 385.485 4.160 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(C)n1-c1ccccc1 6110375 NKIJUPRGRWCENB-UHFFFAOYSA-N 380.517 4.431 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)COc2cccc3cccnc23)cc1 6128072 LFYGFNDRSWOWOJ-UHFFFAOYSA-N 378.428 4.209 0 40 GIAB NC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 6651343 NVZNWRZAGAPLHB-UHFFFAOYSA-N 383.300 4.214 0 40 GIAB C[C@]1(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)CC1(Cl)Cl 6668474 LNAOROXHNVOTNZ-CYBMUJFWSA-N 392.308 4.492 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)cs2)c(C)c1 6680906 RQFVPNYGGKNZIM-CQSZACIVSA-N 392.546 4.038 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(C(F)F)cc3)n[nH]2)cc1 6736651 XFVSGHYEYFYWBO-UHFFFAOYSA-N 390.415 4.149 0 40 GIAB O=C(O)C1CCN(Cc2c(-c3cccs3)nc3ccc(Cl)cn23)CC1 6740900 SCJSMWZLHYBZRI-UHFFFAOYSA-N 375.881 4.013 0 40 GIAB O=C(COc1ccccc1F)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 7141409 JDMBARJSYUWNKM-AWEZNQCLSA-N 386.448 4.026 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3)ccc2C)c(C)c1 7777062 ZFRWOFCCZFAEGQ-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc3ccc(=O)oc3c2)ccc1OC(F)F 7802328 WGHDRCYVIRDVBQ-FPYGCLRLSA-N 388.322 4.022 0 40 GIAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC[C@@H]1c1cccn1C 7854562 BXJKCGCJXLNCFG-WMZHIEFXSA-N 387.527 4.456 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1 7940002 FBIKUTOKXDSAGS-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1 8074946 IZBGKOXCXYHRPF-UHFFFAOYSA-N 399.537 4.037 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 8478929 BZUFHMFLEUBJHJ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@@H](C(=O)c1ccc(Br)cc1)n1nc(-c2ccncc2)oc1=S 8497223 ZHQAAEFTNUNEGJ-JTQLQIEISA-N 390.262 4.474 0 40 GIAB O=C(/N=c1/[nH]c2ccc(Cl)cc2s1)c1cc(=O)c2cc(Cl)ccc2o1 8970190 LLVQUXBNGZHIHF-UHFFFAOYSA-N 391.235 4.384 0 40 GIAB Cc1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1Br 9154374 WMFOPQFVLQEKLJ-AWEZNQCLSA-N 393.306 4.062 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2nonc2-c2ccc(F)cc2)ccc1Cl 9184264 FWPSCLNEBDKUMJ-LLVKDONJSA-N 375.787 4.244 0 40 GIAB O=C(C[C@H]1SC(=O)N(Cc2ccccc2)C1=O)Nc1cccc2ccccc12 10152198 GGIOVMKCPWOZLF-LJQANCHMSA-N 390.464 4.433 0 40 GIAB COc1cccc(C)c1NC(=O)CCn1c(C(F)(F)F)cc2cccnc21 12337320 OJWJGMFPVVBZKC-UHFFFAOYSA-N 377.366 4.401 0 40 GIAB CCCOc1cc(S(=O)(=O)Nc2ccccc2C)ccc1Br 12560782 PUMJXYQFJONAJO-UHFFFAOYSA-N 384.295 4.347 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1 12913385 KHGJQKFXMPTWMO-XIQMRYHBSA-N 390.527 4.452 0 40 GIAB Fc1ccccc1N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 13330664 CIXGFQNLXZKQAX-UHFFFAOYSA-N 397.475 4.000 0 40 GIAB CC[C@@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1cccc2ccccc12 14112822 FZOGIMKHLFSPNF-QGZVFWFLSA-N 399.494 4.446 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3ccco3)nc3ccccc3c2=O)cc1F 14180637 OEPUUTBLSTXNJN-UHFFFAOYSA-N 394.427 4.401 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)NCc1ccc(Cn2cccn2)cc1 14185737 AARVTQCBWJVGFI-UHFFFAOYSA-N 397.478 4.294 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 14574425 GYCISYPVXMTBQO-UHFFFAOYSA-N 390.365 4.326 0 40 GIAB CCCCC(=O)Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 15865551 NOSVUKKBZXEAKW-UHFFFAOYSA-N 385.851 4.056 0 40 GIAB CCc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1 15867696 KMGNUQQXUOCCJD-UHFFFAOYSA-N 399.516 4.084 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CSc2nc(C)c(C)n2CC(C)C)n1 16097313 SRKQKZIKDADYGM-UHFFFAOYSA-N 397.552 4.267 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cc(C)c(I)cc1C 17080753 XTKIGSGOBULLJZ-UHFFFAOYSA-N 395.240 4.477 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)o2)ccc1-c1ccc(CO)o1 20139796 AOTUVHMRTJCKDF-UHFFFAOYSA-N 376.206 4.355 0 40 GIAB O=C(CSCc1ccc(F)cc1)NCc1ccccc1CN1CCCCC1 24181852 RNJSGRCVWJLPHW-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1 24468467 BFJFPARKIBQOMA-UHFFFAOYSA-N 377.362 4.266 0 40 GIAB O=C(NCCSCc1ccccc1)NCc1ccc(CN2CCCC2)cc1 24749258 GTRKIIDDMGIWMV-UHFFFAOYSA-N 383.561 4.015 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)[nH]n3)CC2)c1C 25100368 PVYTURPAKMCDTI-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CC(C)n1ncc2c(C(=O)Nc3cccc(-c4nnco4)c3)cc(C3CC3)nc21 32777353 XEFJJGULBNPRFY-UHFFFAOYSA-N 388.431 4.192 0 40 GIAB COc1ccc(C)cc1[C@@H](C)NC(=O)NCc1c(C)nn(-c2ccccc2)c1C 32802125 AWVNQIXHFKXWPN-MRXNPFEDSA-N 392.503 4.367 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)NCc1ccnc(N2CCCC2)c1 32902215 QSJDYDWZHVLLNE-UHFFFAOYSA-N 385.467 4.440 0 40 GIAB COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)ccc1O 33039477 VZUSQUJBDNJTGK-DEDYPNTBSA-N 385.419 4.437 0 40 GIAB COc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1O 33039502 FQNABSOWCKQHBT-DEDYPNTBSA-N 385.419 4.437 0 40 GIAB CCOC(=O)C1=C(C)NC(SCC#N)=N[C@H]1c1cccc(Cl)c1Cl 33771960 YKFRYEROJFWKHH-AWEZNQCLSA-N 384.288 4.088 0 40 GIAB O=C(CN1CCC(c2ccccc2)CC1)NCCc1ccc(C(F)(F)F)cc1 35316862 QUUUTKDYKKQLLX-UHFFFAOYSA-N 390.449 4.244 0 40 GIAB O=C(Cc1csc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCCCO2 36357301 MFPHRSQUUQTCOM-UHFFFAOYSA-N 384.432 4.292 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1 38755250 USXGTHOEHFSLNC-QFIPXVFZSA-N 392.474 4.485 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 38850846 WVWLMGIKXCKQQE-XMMPIXPASA-N 376.544 4.380 0 40 GIAB CC(=O)N[C@H](C)CCc1ccc(C(=O)CSc2nc3ccc(C)cc3[nH]2)cc1 40063404 JQANVLBJEGLYMD-OAHLLOKOSA-N 395.528 4.304 0 40 GIAB O=C(NCCCOC1CCCCC1)c1ccc(COc2ccccc2F)o1 40108651 LQGOYZGGMKUECJ-UHFFFAOYSA-N 375.440 4.467 0 40 GIAB COc1cccc(-c2c3c(=O)n(C4CCCCCC4)ccc3nc3ncnn23)c1 40398242 NXBWWDDDFIYEJY-UHFFFAOYSA-N 389.459 4.010 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 44875049 SEISARQWWIXHJX-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB COc1ccc(NC(=O)c2ccoc2C)cc1OCc1cn2ccccc2n1 48206262 FHISNVWJAGGYTI-UHFFFAOYSA-N 377.400 4.076 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(OCc2ccncc2)c1 48208409 LAUQCDIJZZMFGV-UWJYYQICSA-N 383.492 4.377 0 40 GIAB CCCN(CC(=O)c1c[nH]c2c(CC)cccc12)Cc1nnc(-c2ccco2)o1 57373521 UCDODVCGMURXJX-UHFFFAOYSA-N 392.459 4.468 0 40 GIAB CCC[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1 57669667 RGYKUZCFPXITLU-KRWDZBQOSA-N 390.963 4.053 0 40 GIAB COC(=O)CCCCCNC(=O)N1CCC(c2cccc3ccccc23)CC1 58163313 BFCHFSLNFMMEGQ-UHFFFAOYSA-N 382.504 4.462 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccco1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 59363420 VSVDIIIRQWCMOU-KKSFZXQISA-N 394.858 4.192 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2cnc(-c3ccccc3Cl)s2)no1 65402295 JCORMCMTVINWBO-UHFFFAOYSA-N 390.896 4.464 0 40 GIAB O=S(=O)(c1ccc(NCc2cc(-c3ccccc3)on2)cc1)C(F)(F)F 65522325 JBMLKUKNZNDXQD-UHFFFAOYSA-N 382.363 4.247 0 40 GIAB CCc1ccc(N/C=C(\C(=O)OC)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 67340540 HNKYTRFGAFJMPZ-XSFVSMFZSA-N 387.501 4.273 0 40 GIAB CC[C@H](C(=O)N1[C@@H](C(=O)O)COC12CCC(C(C)(C)C)CC2)c1ccccc1 71980469 HUFQVIKBSPEAND-SGIJDJSVSA-N 387.520 4.425 0 40 GIAB COc1cccc(-c2[nH]ncc2C(=O)NCc2cccc(C(F)(F)F)c2)c1 72329227 FELCWQFUWJFLDK-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB COCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357864 RUMBONBREDJAAO-GOSISDBHSA-N 378.394 4.001 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2ccsc2)CC1 77099797 NSXXUMCVQHVVCE-UHFFFAOYSA-N 389.464 4.476 0 40 GIAB Cc1ccccc1[C@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)C(C)(C)C 79025377 JJTHUWPJUSELOK-NRFANRHFSA-N 393.462 4.197 0 40 GIAB CC1(C)CCc2cc(CC(=O)Nc3nc(-c4ccncc4)cs3)ccc2O1 79488323 PQVITSMOMGUTHB-UHFFFAOYSA-N 379.485 4.490 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC)cc2Cl)cc1 89942369 GCJWXZRBYVWMRF-LBPRGKRZSA-N 380.897 4.014 0 40 GIAB Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)Cc3c(C)cccc32)cn1 95457769 MCHNGZUDXWJMHY-UHFFFAOYSA-N 381.476 4.096 0 40 GIAB COCCOc1ccc(C(=O)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)cc1 95956670 JFEKLFCQPHUXSB-UHFFFAOYSA-N 391.471 4.164 0 40 GIAB CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 101048599 GTMIWKQPUZXDRQ-RGKFVRLKSA-N 391.515 4.101 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccccc3Cl)n2)c1 219062756 PLITYCMTRKJXRO-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219295475 LJPSMDJLBNXBQZ-HNAYVOBHSA-N 383.488 4.444 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCC2(c3ccccc3)CCOCC2)cc1 222568568 BQMWQGUZNGZNRL-JOCHJYFZSA-N 381.516 4.271 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 222734255 KXLGGHHZMOZIPH-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223084417 VFKSORHGDPLXRO-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223448437 IEBNVAKPXDYVFR-NRFANRHFSA-N 398.522 4.399 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(F)c2)c1 223937319 DJDLJCCKLUYDQQ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1CN1CCCC1 224791660 QURBZVSACQHSPW-NRFANRHFSA-N 386.923 4.410 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225123618 HSMJHVSRCREWRC-LEWJYISDSA-N 394.559 4.486 0 40 GIAB S=C(NCCSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 225302840 JRLDYIHYUNJEPJ-UHFFFAOYSA-N 394.949 4.331 0 40 GIAB CCc1[nH]c2c(C(=O)NS(=O)(=O)c3cccc(Cl)c3C)cccc2c1C 257214088 CKLWOVWEWHZPOY-UHFFFAOYSA-N 390.892 4.119 0 40 GIAB Cc1cc(C)c2[nH]c(C(=O)N3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)c(C)c2c1 257239479 HPKXLSMUEVWOFW-RDPSFJRHSA-N 392.499 4.138 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc(C2CCN(Cc3ccncc3C)CC2)n1 257279307 OGAAWQDFASFZDL-UHFFFAOYSA-N 377.492 4.140 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)c1 408673584 TYJRZTUVUXLGDJ-MAODMQOUSA-N 388.467 4.257 0 40 GIAB CC[C@H](C)n1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c2ccccc21 409104260 GXUNLNPUWHRMRM-SUDGVTIPSA-N 386.473 4.210 0 40 GIAB O=C(O)[C@@H](c1cccnc1)N1CCC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1 566361344 IKLLULXURBESBB-RHSMWYFYSA-N 381.259 4.058 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCc1nc(C2CCC(F)(F)CC2)no1 575615702 GGMFYNANXCVSHV-UHFFFAOYSA-N 388.418 4.093 0 40 GIAB CO[C@H]1CC[C@@H](C(=O)Nc2nc(-c3sccc3Br)cs2)C1 621625091 JEERKBMYBHZSBL-BDAKNGLRSA-N 387.324 4.388 0 40 GIAB Cn1nc(C(F)(F)F)cc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1 657405884 MSFPXPJEITYWSZ-UHFFFAOYSA-N 375.398 4.251 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCc1nc(-c2ccc(C(F)F)nc2)no1 664957804 IFFNMTQPRIAHJR-UHFFFAOYSA-N 398.417 4.061 0 40 GIAB C[C@H](NC[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2c(c1)CCC(=O)N2 675786932 LMBDUHGCEXZWSH-AZUAARDMSA-N 377.532 4.134 0 40 GIAB CC(C)Oc1ncccc1CNC(=O)N[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1 684788643 GTLCUVAOGFSUJX-WMLDXEAASA-N 377.847 4.017 0 40 GIAB COc1ccccc1[C@H](CCn1ccc2oc(=O)cc(C)c2c1=O)c1ccco1 1547204074 BNYRCHWRMRJTOB-KRWDZBQOSA-N 391.423 4.087 0 40 GIAB biogenic COc1ccc(CN2C[C@H]3C[C@H](OCC4CC4)[C@@H](n4ccnc4C)C[C@H]3C2)cc1 2332242813 SCAQBOORNTUWJX-DVKRWUGUSA-N 395.547 4.078 0 40 GIAB Cc1cc(C)c(-n2nnnc2SCc2cc3c(cc2Cl)OCO3)c(C)c1 1004443 VNFZSMRXQSYUIS-UHFFFAOYSA-N 388.880 4.262 0 40 GIAB CCCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccco1 1364332 AKIOFHPEBQERHV-AWEZNQCLSA-N 382.489 4.018 0 40 GIAB COc1cccc(CN2C(=O)[C@H]3CSCN3c3ccc(C(F)(F)F)cc32)c1 1384495 ZPBDOHXZQCQTAS-QGZVFWFLSA-N 394.418 4.140 0 40 GIAB CCOC(=O)C1=C(C)C(Cl)=N/C1=C\c1[nH]c(Cl)c(C)c1C(=O)OCC 1595866 WZORZTRCOMWTBQ-XFFZJAGNSA-N 385.247 4.025 0 40 GIAB COC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C 1999451 WABYCCJHARSRBH-ZDUSSCGKSA-N 393.712 4.405 0 40 GIAB in-man Fc1ccc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2c1 2342020 ZRSKTCVSMOULFG-UHFFFAOYSA-N 381.842 4.230 0 40 GIAB O=C(NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1 2344619 YHBWBYISMZLMGX-UHFFFAOYSA-N 397.706 4.398 0 40 GIAB CCCCC(=O)c1ccccc1C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 2366236 ARKZUCBSIYENFU-UHFFFAOYSA-N 379.416 4.345 0 40 GIAB C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ncc(Cl)cc1Cl 2640834 XSYINJKEWWFTOI-JTQLQIEISA-N 390.226 4.121 0 40 GIAB Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccccc1)C(=O)N2 4147066 YLHFRTVCXAGXPU-RGEXLXHISA-N 379.419 4.187 0 40 GIAB CC(C)C(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 4723813 YQLXKHZHURUMCM-UHFFFAOYSA-N 385.418 4.077 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1cccc(Cl)c1 5242231 GYLQXZLEDOMMAM-UHFFFAOYSA-N 399.863 4.035 0 40 GIAB O=c1[nH]c(CSc2ncnc3sccc23)nc2sc3c(c12)CCCC3 5827537 JJRADNGUTRQBFC-UHFFFAOYSA-N 386.527 4.160 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 5861564 QCZRVEYJMFKDPG-SFHVURJKSA-N 398.484 4.085 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc2cc(C)c3ccccc3n12 5885593 ANMDKGNDZQTDOX-AWEZNQCLSA-N 392.484 4.319 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2cccc(F)c2)cc1 6397433 OKKNUKAEGXQZKR-UHFFFAOYSA-N 393.418 4.137 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1COc2ccccc2O1 6549959 VBIKSJZOELQWNJ-SFHVURJKSA-N 392.377 4.084 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Nc1ccc(F)cc1 6587552 FKJCFPLZRSRPLE-UHFFFAOYSA-N 395.409 4.419 0 40 GIAB CC[C@@H](Sc1nc(C)c(CCSC)[nH]1)C(=O)Nc1ccc(Cl)cn1 6606111 MECYCYSITZJIPL-CYBMUJFWSA-N 384.958 4.181 0 40 GIAB Cc1ccc(CSc2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)cc1 6748086 ZYMARAYOEUUWDZ-UHFFFAOYSA-N 391.909 4.143 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3c(C)cccc3CC)CC2=O)cc1 6880977 WEARYXBQSMXTGS-SFHVURJKSA-N 380.488 4.338 0 40 GIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1Cl 6885826 IEKGWTUBSFVLJD-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccccc2Cl)CC1 6897079 CEQRSYQJXSTFPN-UHFFFAOYSA-N 386.904 4.004 0 40 GIAB O=C1N/C(=C/c2ccc(N3CCCC3)cc2F)C(=O)N1c1ccc(Cl)cc1 6970579 BWUCNBBMCLHONK-WOJGMQOQSA-N 385.826 4.177 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 9134865 OFIBNEVIYVLLGG-UHFFFAOYSA-N 378.359 4.201 0 40 GIAB CCCCOc1ccc(NC(=O)CSc2nc(O)cc(CCC)n2)cc1 9500524 SZLMVWHIAKYQJK-UHFFFAOYSA-N 375.494 4.044 0 40 GIAB COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1OC 10127887 PPYRUESHEHVMKC-UXBLZVDNSA-N 377.824 4.026 0 40 GIAB COc1c(F)c(F)c(S(=O)(=O)Nc2cccc3ccccc23)c(F)c1F 12521251 ARYHXGRZHNHENT-UHFFFAOYSA-N 385.338 4.206 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccccn1 12522284 WVNCJYKEGHZNPT-SFHVURJKSA-N 379.847 4.235 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccc(CN(C)C)c1 12742074 KYURIRVXXMAESR-UHFFFAOYSA-N 383.879 4.295 0 40 GIAB COc1ccc(-c2noc(CCC(=O)N[C@@H](C)CCCC(C)C)n2)cc1OC 12764870 VADNGGMFKWKXCJ-HNNXBMFYSA-N 389.496 4.017 0 40 GIAB Cc1ccc(-c2csc3nc(CN4CCn5cccc5[C@@H]4C)[nH]c(=O)c23)s1 12905781 PJEFZNRWWWDHCQ-ZDUSSCGKSA-N 396.541 4.400 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N1CCCC[C@@H]1c1nc2ccccc2s1 12919986 UMIVBSCFJYKLTA-QAPCUYQASA-N 380.469 4.190 0 40 GIAB c1cc(CSc2nc(C3CC3)n[nH]2)ccc1CSc1nc(C2CC2)n[nH]1 12992191 CEKGGBPNLQPAGT-UHFFFAOYSA-N 384.534 4.262 0 40 GIAB CC(C)(C)c1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 13513833 IOPOVKFGKMACSS-BOPFTXTBSA-N 395.915 4.317 0 40 GIAB C[C@H](Cc1ccco1)NC(=O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O 13655831 CTKSLDPNBXVRLB-MRXNPFEDSA-N 397.471 4.074 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018993 UPGDGVBIGMFGRS-UKRRQHHQSA-N 384.505 4.015 0 40 GIAB O=S(=O)(NCc1ccc(CN2CCCCC2)cc1)c1ccc2ccccc2c1 15357099 IQTLWFJKAYLYAP-UHFFFAOYSA-N 394.540 4.304 0 40 GIAB O=C(CN1CCC[C@H](C(F)(F)F)C1)Nc1ccccc1C(=O)c1ccccc1 16591651 ZSFVGQNKKONSEJ-INIZCTEOSA-N 390.405 4.130 0 40 GIAB Cc1ccc([S@@](=O)N(OCc2ccccc2)[S@@](=O)c2ccc(C)cc2)cc1 17005478 QKWWCEWGWIDZJS-MKPDMIMOSA-N 399.537 4.483 0 40 GIAB Cn1nc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1-c1cccc(F)c1 19288854 WUTHQFDRNHJPIJ-UHFFFAOYSA-N 395.453 4.314 0 40 GIAB C[C@@H]1CCc2c(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)csc2C1 19497177 ZDMHXFXOIGXMIJ-CYBMUJFWSA-N 380.517 4.164 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC(C)C)C1 19498428 IFANFRQAMVOFRT-QFIPXVFZSA-N 384.545 4.111 0 40 GIAB CCOc1cc(CNC)ccc1OCCOc1ccc(Br)cc1 19777910 PAMVLOFKZDIOBJ-UHFFFAOYSA-N 380.282 4.025 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1C 20152133 JNEQMMBJRZQSQJ-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305809 ROOSQJTZXPVQBM-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNS(=O)(=O)c2ccccc2F)cc1 24445274 WQRAYYMQUBVLHL-UHFFFAOYSA-N 398.503 4.033 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(C3CC3)cs2)cc1 25561893 IGCYPWFQVIFFBH-UHFFFAOYSA-N 385.518 4.279 0 40 GIAB CN(C)C(=O)c1ccccc1NCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 25743821 UDGJRPVSMSOYQX-UHFFFAOYSA-N 399.800 4.111 0 40 GIAB O=C(CCN1CCO[C@H](c2ccccc2)C1)Nc1c(Cl)cccc1Cl 25948800 LPWMLRPGJNQRGZ-KRWDZBQOSA-N 379.287 4.396 0 40 GIAB Cc1cccc(C(=O)N[C@H](Oc2ccc(C=O)cc2)C(Cl)(Cl)Cl)c1 26967521 AMXMYMWKEIDNNA-MRXNPFEDSA-N 386.662 4.313 0 40 GIAB CCOc1ccc(Cc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)nc2=O)cc1 27300754 YUXGKSNPWNTNGC-UHFFFAOYSA-N 391.258 4.205 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccnc1Sc1ccccc1 27336314 QEGRWFZEPFQKJX-LJQANCHMSA-N 393.512 4.393 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1 30660084 AWTNYACYQMDVQK-UHFFFAOYSA-N 384.439 4.087 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc2oc(=O)[nH]c2c1 31257198 VNEASYQGHRLFEV-UHFFFAOYSA-N 387.754 4.129 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1c(F)cccc1Cl 31984634 WINODMYVXXKMBU-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CC(O)=Nc2c(-c3ccc(F)cc3)cnn21 32101038 FRKDVLIGGPGQMS-MRXNPFEDSA-N 386.333 4.139 0 40 GIAB CCn1cc(-c2nnc(SCc3ccc(Br)cc3)n2CC)cn1 32604034 ULNMKRFBTZTNJN-UHFFFAOYSA-N 392.326 4.236 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 32911840 JFFREGRYHRWTIA-FUHWJXTLSA-N 390.270 4.134 0 40 GIAB Cc1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088634 IQBXUVMTFSYYDH-UHFFFAOYSA-N 378.453 4.053 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H]([C@@H]2CCCCN2C(=O)c2ccccc2)C1 33431776 GUAVLZRIQOOKMK-UNMCSNQZSA-N 394.490 4.373 0 40 GIAB COc1ccc(OC)c(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)c1 35314595 RGXAAUBREDCCLY-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)COc3ccc(Cl)cc3)cc2)n1 35317116 RXONUFFDEKDGFM-HNNXBMFYSA-N 383.879 4.340 0 40 GIAB CC1CCN(CCCCNC(=O)c2cccnc2Sc2ccccc2)CC1 40146742 HXNLVSYFSPPNQQ-UHFFFAOYSA-N 383.561 4.475 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1c(C)cc(NC(N)=S)cc1C 45890572 MKRQCIKPIBCHBT-UHFFFAOYSA-N 379.485 4.373 0 40 GIAB O=C(c1cnc(OCC(F)(F)F)c(Cl)c1)N1CCC[C@H]1c1ccncc1 48196234 XZSICDWAASQMCR-AWEZNQCLSA-N 385.773 4.048 0 40 GIAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1ccc(O)cc1 48308786 KLUJBBCFZNKCAD-UHFFFAOYSA-N 393.490 4.239 0 40 GIAB CCCc1noc(-c2ccc(SCC(=O)Nc3ccc(F)c(C)c3)nc2)n1 49405557 ISQHFYRFMOYYBN-UHFFFAOYSA-N 386.452 4.262 0 40 GIAB C#CCOc1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OCC 50547991 AFUQRVOWSWIIQS-UYRXBGFRSA-N 394.452 4.191 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N3CCC(c4ccc(O)cc4)CC3)o2)cc1 55124830 KWMRQJMNLWBPRT-UHFFFAOYSA-N 391.471 4.089 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCCCC2)s1 58161322 JIMBLVHLJKVCAH-UHFFFAOYSA-N 392.550 4.174 0 40 GIAB CCC[C@@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1cccc(N2CCCC2)c1 58329995 CMJXZGYONZRKSG-OAQYLSRUSA-N 379.504 4.132 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1Oc1cc(C)nc2ncnn12 58381645 APRBMPCRJDSQPW-UHFFFAOYSA-N 380.429 4.130 0 40 GIAB Cc1ccccc1-c1noc(-c2nn(-c3ccccc3)c(=O)c3ccccc23)n1 64949531 SVMCVKMKILZOOL-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB Cn1ccnc1Sc1ccccc1NC(=O)c1ccc(-c2cnco2)cc1 65487686 LRXNUUZHHVZJNM-UHFFFAOYSA-N 376.441 4.479 0 40 GIAB COc1cc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)cc(OC)c1 65492360 CMHMLFBPFSECRJ-XVJNWHFHSA-N 376.456 4.344 0 40 GIAB CC(C)Nc1ccncc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 72210687 HVYPCUMZAYKHMS-UHFFFAOYSA-N 395.528 4.293 0 40 GIAB Fc1ccc(OCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 72333574 MFUPGZHWTCTTND-UHFFFAOYSA-N 384.480 4.372 0 40 GIAB O=C(C[C@@H]1C=CCC1)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 84343959 VUZPHAQCTFSGRZ-CYBMUJFWSA-N 377.271 4.498 0 40 GIAB Cc1c(C(=O)Oc2ccc(N3CCCC3=O)cc2)oc2c1C(=O)CC(C)(C)C2 89568174 MWAGWPWGEHOBNE-UHFFFAOYSA-N 381.428 4.089 0 40 GIAB CCc1ccc(S(=O)(=O)N2CCC(CSCc3ccco3)CC2)s1 90608426 IPGUYGMYLZRBLB-UHFFFAOYSA-N 385.576 4.238 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(CCC(=O)Nc4ccccc4F)CC3)c2c1 95350153 OAMVNADRCFDBDP-UHFFFAOYSA-N 393.462 4.434 0 40 GIAB Ic1ccc(NCc2nccn2Cc2ccccc2)cc1 95972336 SNMJHCBBEDMVRK-UHFFFAOYSA-N 389.240 4.148 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1cc(F)c(F)cc1F 96231447 RJCBMQFDURXPFM-LJQANCHMSA-N 388.389 4.330 0 40 GIAB CC[C@@](Br)([C@H](O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC 96521621 HDRXAEGQRPGRFR-MSOLQXFVSA-N 397.334 4.323 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101658242 JUNGWYAWFCSNBP-BETUJISGSA-N 392.908 4.393 0 40 GIAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 102205660 BXZZXHUEFBWOJE-DKKFBQAASA-N 390.464 4.425 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 104727437 YSMSRRIUFVUFRF-UHFFFAOYSA-N 398.812 4.086 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCS[C@H](c2ccc3c(c2)OCO3)CC1 219174392 HTEDJAXBKKUREK-SFHVURJKSA-N 398.509 4.345 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224181828 VGFGIELRLARLFS-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CC 224285893 HYYFZHJOVMBNBT-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB Cc1ccccc1OCCNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 224534498 PNKRXYSFORGITN-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 224802718 VDTMEYCCOOHQRJ-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCC1CCN(c2cccnc2)CC1 225655732 KFGXBVFYEKFYTL-UHFFFAOYSA-N 391.437 4.066 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCC1(c2ccccc2)CCOCC1 225696476 SMOAXUYEZIDFDO-OAQYLSRUSA-N 381.516 4.325 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2ccccc2Br)c1 225765875 XOQWIFBVZPQNCD-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB C[C@@H](NC(=S)Nc1nc(Cl)cc(N2CCCCC2)n1)c1ccccc1 225963859 ZPHHTNUVEOQPSR-CYBMUJFWSA-N 375.929 4.168 0 40 GIAB COc1cc(OC)cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)c1 226300124 LUBMOWSPXJCXJP-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2Cl)c1 226354857 BYJWSBMVJGFHSU-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1noc([C@H]2CN(C(=O)CCSc3ccccc3)C[C@@H]2c2ccccc2)n1 238927833 UUHOHBFKASVVHS-UXHICEINSA-N 393.512 4.270 0 40 GIAB COc1ccc([C@H](O)CN2CCC[C@H]2c2ccc(C)c(C)c2)cc1NC(C)=O 248126383 GIHPYDWTDXJDAB-FCHUYYIVSA-N 382.504 4.141 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257227162 FNYVNIRUFBSZIA-KRWDZBQOSA-N 376.884 4.397 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1C 260850776 QSEBTIAEKIWTNZ-SFHVURJKSA-N 380.532 4.344 0 40 GIAB C1=[N+]2N=C(SCc3ccccc3)S[B@-]2(c2ccccc2)Oc2ccccc21 263593010 AUVSLGMFPQKYQG-QFIPXVFZSA-N 388.326 4.308 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccc(OC(=S)N2CCOCC2)cc1 408721269 GAJIUJVTFOCZBT-UHFFFAOYSA-N 392.480 4.088 0 40 GIAB COc1cccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)c1 408721772 LTDJWPAQXUEZPB-UHFFFAOYSA-N 384.501 4.343 0 40 GIAB CCOC(=O)COc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409119616 SXZSEKVCQSDTTN-MOSHPQCFSA-N 379.456 4.172 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)C[C@@H](c3ccsc3)n3cccc3)c2c1 524735528 HYTFWVRHYPDGER-NRFANRHFSA-N 393.512 4.378 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)NCCC(C)(C)C(F)(F)F)C2)c1 585080006 OTPRKIBCUZPAEP-MRXNPFEDSA-N 398.469 4.250 0 40 GIAB CC(C)(C)c1nc(CNCc2c(Cl)cccc2N2CCOCC2)cs1 585085920 SETAXXFBWDCHEO-UHFFFAOYSA-N 379.957 4.220 0 40 GIAB COc1ccc(CN2CCC[C@@]3(CCC(=O)N3Cc3ccccc3)CC2)cc1 585100272 JFPXLCRDKZOTKW-XMMPIXPASA-N 378.516 4.243 0 40 GIAB CN(C)c1ccc(-c2ncn3c2[C@H](NC(=O)c2cccc(F)c2)CCC3)cc1 585110691 SDYQULGXOJSVCS-LJQANCHMSA-N 378.451 4.020 0 40 GIAB O=S(=O)(NC[C@H](c1ccco1)c1cccs1)c1ccc(F)c(Cl)c1 585146674 BBJALJQGSMJOEU-GFCCVEGCSA-N 385.869 4.244 0 40 GIAB Cc1cc(-c2cc(C(=O)NC[C@@H](C)c3ccccn3)c3c(C)noc3n2)c(C)o1 617082886 UFBUGIBLOXZCDW-GFCCVEGCSA-N 390.443 4.337 0 40 GIAB CC(C)[C@H]1COc2ccccc2CCCCN(Cc2ccccc2)CC(=O)N1 643583994 RDBZHTOGRNYBJX-JOCHJYFZSA-N 380.532 4.045 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)N[C@H](C)C1(c2ccccc2)CCCC1 1269450177 DBQSIOIIVPWKLQ-GOSISDBHSA-N 399.556 4.499 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 835315 VVNYCGBFMHSWLN-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1cccs1 1329388 FBRQQNSVZBGYHN-UHFFFAOYSA-N 380.498 4.095 0 40 GIAB CCOc1ccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccco2)cc1 1377692 DKEHDHZBWVQWMT-OALUTQOASA-N 383.492 4.386 0 40 GIAB CCc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2)cc1 1911483 QDFIVSMXZGPMHI-UHFFFAOYSA-N 375.852 4.243 0 40 GIAB Cc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 2280530 UPEWNPKHIGEDCR-CYBMUJFWSA-N 382.533 4.192 0 40 GIAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1c(F)cccc1F 2474910 ORKINDVPBZIGTG-UHFFFAOYSA-N 384.363 4.447 0 40 GIAB COc1ccc(-c2cc(C(F)F)n3nc(C)c(Br)c3n2)cc1OC 2787065 ZLHZLXCRONAJQT-UHFFFAOYSA-N 398.207 4.422 0 40 GIAB CCn1cc(-c2cc(C(=O)Nc3c(C)noc3C)c3ccccc3n2)c(C)n1 2805090 IOXQDNPNEMCDRY-UHFFFAOYSA-N 375.432 4.284 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 3323116 SJGYEZSYRYOHPJ-UDYBNVKDSA-N 397.471 4.412 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1C 3432387 HUVWGBHTKWTZJQ-UHFFFAOYSA-N 385.435 4.211 0 40 GIAB C[C@H](NC(=O)[C@@H](C)OC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 3448635 ZHIQOYZYYNCZOT-NWDGAFQWSA-N 398.261 4.484 0 40 GIAB O=C(CSc1ncnc2sccc12)N1CCC(Cc2ccccc2)CC1 3604410 VUFFVRDAFSGEIE-UHFFFAOYSA-N 383.542 4.265 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)c1 4580974 IAVQSMPFNKLXAV-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccco1 4703791 LJARXPYHDNRFRS-UHFFFAOYSA-N 383.787 4.188 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)c1 4888161 UZWOCPDQWAGFEU-SEJPIABJSA-N 377.488 4.342 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c23)s1 5351925 WRQVKPFQOMLCPR-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB c1ccc(-c2ccc(C3=Nn4c(nnc4-c4[nH]nc5c4CCC5)SC3)cc2)cc1 5461403 ONITXSGHAUDNND-UHFFFAOYSA-N 398.495 4.182 0 40 GIAB O=C(NCCCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 5513669 DIDPYNPEZMIMOS-UHFFFAOYSA-N 390.434 4.468 0 40 GIAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccnc4)=NN32)cc1 5547591 CKJPMEBZQAIDGS-NZQKXSOJSA-N 387.439 4.341 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 6128595 JDIXRIIZJIFILO-UHFFFAOYSA-N 392.484 4.078 0 40 GIAB COC(=O)c1ccc(COc2ccc(Br)cc2Br)o1 6128602 ZPVCCEJFKWXHEA-UHFFFAOYSA-N 390.027 4.170 0 40 GIAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O 6654549 QUHPKANMXQLODT-VBKFSLOCSA-N 392.546 4.093 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(OC(F)(F)F)cc1 6745123 HZKAPMJIYMMHGY-INIZCTEOSA-N 398.356 4.117 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 7307139 YNEPRWGNPDJYLC-QFIPXVFZSA-N 394.496 4.021 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1 7368570 HKGFARILGKLNSK-UHFFFAOYSA-N 393.965 4.121 0 40 GIAB COc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c(C)c2c1 7485900 XJBSXSCRLLPGEC-JTQLQIEISA-N 398.484 4.287 0 40 GIAB C[C@@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 8085901 ZUSIAHNSGDIJKN-XSXQVXRUSA-N 388.939 4.240 0 40 GIAB O=C(Nc1ccc(OCC(=O)N2CCCc3ccccc32)cc1)c1ccccc1 8121011 NTVAMGUUAYDLTK-UHFFFAOYSA-N 386.451 4.297 0 40 GIAB O=C(CSc1nnnn1-c1ccccc1)N(c1ccccc1)C1CCCCC1 8130569 FYKDQMKBLSQXLX-UHFFFAOYSA-N 393.516 4.120 0 40 GIAB Cc1cc(CSc2ccccc2C(=O)NCc2nc3ccccc3n2C)no1 8164900 WZXTYRMEDLALEY-UHFFFAOYSA-N 392.484 4.092 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc3ccccc3s2)s1 8881446 RMRZZMLTXLRJSV-UHFFFAOYSA-N 376.528 4.011 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 8903732 CFJOXYGVNJEUSS-UHFFFAOYSA-N 384.457 4.187 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccccc1F 9627865 MZVCZAZHFXMOFS-UHFFFAOYSA-N 389.839 4.369 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)N(C)Cc4ccc(C)o4)cc(C)nc32)cc1 9863311 DYDJWPUSCFVJEV-UHFFFAOYSA-N 388.471 4.270 0 40 GIAB CCOC(=O)Cc1csc(SCc2cc(-c3ccc(OC)cc3)no2)n1 11387798 SPICDGUZPHFCJR-UHFFFAOYSA-N 390.486 4.205 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)c2ccc(OC)c(Cl)c2)cc1 12062623 MKKMHTPRPDOHIK-UHFFFAOYSA-N 387.823 4.440 0 40 GIAB CCCOc1ccc(OCCSCc2cc(=O)n3c(C)csc3n2)cc1 12576094 QWGBAANCMZXDCV-UHFFFAOYSA-N 390.530 4.165 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCC(C)CC1 12594932 XSYWSSRUDBEICN-UHFFFAOYSA-N 386.517 4.262 0 40 GIAB C[C@@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl 12777064 KVFSNYCUZIFZDQ-OAHLLOKOSA-N 385.895 4.461 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(Br)c1 12795525 LVINJAANJHHQGW-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB COc1ccc(OCCn2cnc3cc(-c4ccc(F)cc4)sc3c2=O)cc1 12817648 YHDWCYXCGIMUAW-UHFFFAOYSA-N 396.443 4.352 0 40 GIAB CCCOc1ccc([C@@H](C)NC(=O)CCN2CCSC2=O)cc1OCCC 12825506 LIUPWEIBSIJFRN-OAHLLOKOSA-N 394.537 4.000 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(C)cc1 12887601 VDIKPYGAXSVWKU-UHFFFAOYSA-N 392.471 4.243 0 40 GIAB CC(C)n1ncc2cc(C(=O)N(C)Cc3ccc(C(F)(F)F)cc3)cnc21 12921345 DXKQYNZWPKJDEM-UHFFFAOYSA-N 376.382 4.303 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 12974962 OKLULIJQXXSTDA-UHFFFAOYSA-N 386.810 4.450 0 40 GIAB Clc1ccc(-c2nnc(CN3CCN(c4cccc(Cl)c4)CC3)o2)cc1 13041041 QTHXGRFXLBKNRF-UHFFFAOYSA-N 389.286 4.366 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1cccc(F)c1)NCc1ccco1 13061233 VJFQAKJMOXZJJF-UHFFFAOYSA-N 384.432 4.080 0 40 GIAB COc1cc(C(=O)Nc2nonc2-c2ccc(C(C)C)cc2)cc(OC)c1OC 13690743 KDUTYBXSQSKSGF-UHFFFAOYSA-N 397.431 4.138 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2 13695016 WALBWRGCQLGGSX-UHFFFAOYSA-N 398.890 4.437 0 40 GIAB CC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccccc1)S(C)(=O)=O 13711058 DHWQGZGHMJXBIJ-FQEVSTJZSA-N 382.485 4.023 0 40 GIAB COc1ccccc1Oc1ccc2nnc(-c3ccc(Br)cc3)n2n1 13724982 AEBXYXXGVRJOPR-UHFFFAOYSA-N 397.232 4.355 0 40 GIAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)C(C)(C)C 13770390 XRXBKSPXJAOQTD-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3C)n2C)c1 14121162 RYIDBZDCKPEFRT-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCCOc1ccc(OC)cc1)O[C@@H](C)C2 14232182 BCYSSPMNULWXNJ-HNNXBMFYSA-N 385.460 4.215 0 40 GIAB Cc1noc(C)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14367336 IYCBRKVYAPZHHD-UHFFFAOYSA-N 393.321 4.408 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)Cc2csc(-c3ccccn3)n2)cc1 14635570 NOWMCWOVAKJGAV-UHFFFAOYSA-N 395.528 4.240 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2C[C@@H]1C 20449063 UPRUKSJRCMTTTB-ZDUSSCGKSA-N 392.908 4.001 0 40 GIAB CCc1ccc(N2C[C@](O)(c3ccc(OC)cc3F)[N+]3=C2CCCCC3)cc1 22408587 ITUZFHUTFLQFRC-QHCPKHFHSA-N 383.487 4.047 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)n1ccc(C)c/c1=N\C1CCCCC1 23199380 VZVJCTVSDXYFTD-ZNTNEXAZSA-N 380.488 4.124 0 40 GIAB Cc1ccccc1CN1CCN(C(=O)c2ccc(COc3ccccc3)o2)CC1 23820186 OXWZVKLDIONIRJ-UHFFFAOYSA-N 390.483 4.125 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCC[C@@H]3c3nc4ccccc4s3)nc12 23881071 KHRSHVGHKSUFPG-MRXNPFEDSA-N 376.485 4.178 0 40 GIAB O=S(=O)(c1ccc(N[C@@H](c2ccc(Cl)cc2)C2CC2)nc1)N1CCCC1 25572062 WQEGORYDVCXCFP-LJQANCHMSA-N 391.924 4.083 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)o2)c1 27572785 RJNZOEHTMMEVHE-PKOBYXMFSA-N 390.487 4.457 0 40 GIAB Cc1ccc(Cn2cc(Br)c(NC(=O)Cc3ccccc3)n2)cc1 27917087 CPYCCLFICFIINS-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB COc1cccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2)c1 28527805 ARMJHCMGENBNFI-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cn2ccnc2C)cc1 30939747 BZRCJVYNBNULBB-UHFFFAOYSA-N 390.487 4.022 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)N(C)Cc2ccc(Cl)s2)cc1 30988465 ZEDUXHJRZQUXEP-UHFFFAOYSA-N 379.913 4.338 0 40 GIAB C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)c2cc3c(cc2O[C@@H]1N1CCCCC1)OCO3 31860809 BZKPASBEIZXLFA-ILFDSTAHSA-N 395.455 4.116 0 40 GIAB C[C@@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1Cl 32795627 MIRVOCYEDCIONM-OAHLLOKOSA-N 385.895 4.023 0 40 GIAB O=C(NCc1cccc(OCc2ccccn2)c1)c1ccc(Br)cc1 32930578 YEKWSSYBNCOHAC-UHFFFAOYSA-N 397.272 4.353 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccccc2COc2ccccc2)C1 32936018 YPUQUZSUZOEZHE-PMACEKPBSA-N 380.532 4.363 0 40 GIAB CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 32957509 LITJAXLWRBSMEL-LJQANCHMSA-N 390.892 4.222 0 40 GIAB COc1ccc([C@H]2SCC(=O)N2Nc2ccccc2)cc1Br 39377171 FMTQKOVIBHOSPH-MRXNPFEDSA-N 379.279 4.059 0 40 GIAB Cc1nc(-c2ccc(CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc2)cs1 40073698 QMFUKAPLKUJMPZ-OAQYLSRUSA-N 391.540 4.052 0 40 GIAB Cc1nn(-c2ccccn2)c2ncc(C(=O)N[C@H](c3ccccc3)C(C)C)cc12 40089931 QMSIXQOTWBRJQX-NRFANRHFSA-N 385.471 4.251 0 40 GIAB O=C(Nc1ccccc1SC1CCCC1)N1CCN(Cc2cccnc2)CC1 40104985 TYVNLWBPJSMVDL-UHFFFAOYSA-N 396.560 4.466 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 44872924 XKKWYCWHDNWXBJ-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB COC(=O)c1c(NCc2ccc(SC)cc2)c2cccc(Cl)c2[nH]c1=O 49001607 ZYTWTTXVDRZSOW-UHFFFAOYSA-N 388.876 4.302 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)c(-c2ccc(F)cc2)n1 57508617 DPLWEMRUSKTXNJ-UHFFFAOYSA-N 393.462 4.374 0 40 GIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1ccc(C3CCCCC3)cc1)C2=O 58173579 YCDIDHSWEXEFMF-WAIKUNEKSA-N 382.504 4.418 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)NC[C@@H](O)c1ccccc1C(F)(F)F 60127656 YNVNFDQUWRMCCL-OAHLLOKOSA-N 392.204 4.405 0 40 GIAB COC(=O)/C(=C\Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 67340420 WJZVVTDFUPHAQD-XMHGGMMESA-N 387.501 4.193 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2cccs2)C1 72344789 LJRHYITURAQAQH-GOSISDBHSA-N 394.544 4.123 0 40 GIAB O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(Cl)cc1Cl 72401866 KODJIOATVZTTJE-UHFFFAOYSA-N 377.202 4.239 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(C[C@@H](C)c2ccccc2)o1 79443098 GTMZOMILQLAWDF-CABCVRRESA-N 399.520 4.313 0 40 GIAB O=C(CCc1nc2ncccc2[nH]1)NCCC(c1ccccc1)c1ccccc1 79475773 WHQSOKGRRRYVNX-UHFFFAOYSA-N 384.483 4.229 0 40 GIAB Cn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)Nc1cccc(O)c1 96147612 DKFRGURIFLGQRY-UHFFFAOYSA-N 399.454 4.052 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1 216030177 QQGGDAQVZQNJNT-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222824792 RDOAZAUHCHRXFZ-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 222841090 VLSZSVXGLNQSBP-VQTJNVASSA-N 380.492 4.392 0 40 GIAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223484470 AIPUHZLFAZHRCE-NRFANRHFSA-N 384.495 4.324 0 40 GIAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1 223792971 OTNLJGITZGTPLT-UHFFFAOYSA-N 399.493 4.425 0 40 GIAB Cc1cc(C)c(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)c(C)c1 224287220 HSWZEWCJHQOKRK-UHFFFAOYSA-N 387.436 4.134 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224300368 VTLQPCTUHWBSOI-IBGZPJMESA-N 398.522 4.256 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2cccs2)no1 224772566 SKDMCZPWHPJQPD-AWEZNQCLSA-N 397.500 4.103 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225201479 SBRCWMFUZALGNO-SFHVURJKSA-N 380.532 4.080 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC(N2CCc3sccc3C2)CC1 225688778 KHAUCXYRPZQBHI-UHFFFAOYSA-N 393.512 4.066 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225727536 XLGJQDNVIMJJJR-UHFFFAOYSA-N 376.541 4.331 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2C)cc1 225850060 UTWPZVIIYHOIQD-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2ccnc(-c3c(C)noc3C)c2)CC1 257211898 CAZJKRQAPUYKMS-UHFFFAOYSA-N 382.489 4.138 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)c1 257255124 KGELGDSSAXLCJJ-LJQANCHMSA-N 398.894 4.178 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)c1 257293100 QOCOPMVWBFOZTN-NRFANRHFSA-N 394.446 4.319 0 40 GIAB c1csc(-c2ccc3nnc(C4CCN(Cc5ccsc5)CC4)n3n2)c1 306138261 RTQHUEZHBHPVJS-UHFFFAOYSA-N 381.530 4.294 0 40 GIAB O=S(=O)(c1ccc2nsnc2c1)N(C1CCCCC1)C1CCCCC1 408721929 NAMFMPHMQNEHFX-UHFFFAOYSA-N 379.551 4.347 0 40 GIAB COc1cc(OC)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(OC)c1 409149047 WJDRVTHKGHGSNU-WOJGMQOQSA-N 391.489 4.329 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1 409173442 NFMBBAOZNWKSSJ-AVSIYSEJSA-N 392.480 4.480 0 40 GIAB O=S(=O)(Nc1ccc(Oc2ccncc2)cc1)c1cccc(Cl)c1O 555530317 HSCACOKQUHFHIG-UHFFFAOYSA-N 376.821 4.034 0 40 GIAB Cc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1ccc(-n2ccnc2)nc1 585081095 MNVTWKIJBDUALL-UHFFFAOYSA-N 389.503 4.060 0 40 GIAB Cc1ccsc1-c1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C(C)(C)C)s1 585082734 UASXNASIKSUDQS-SJKOYZFVSA-N 376.547 4.208 0 40 GIAB COC(=O)C1=C(c2cc(C)c(OC)c(C)c2)CCCN1C(=O)OC(C)(C)C 601014540 RRKARPSAGJNFMX-UHFFFAOYSA-N 375.465 4.227 0 40 GIAB Cc1nn(C)c(C)c1[C@H](NC(=O)N[C@@H]1[C@@H](c2ccccc2)C1(C)C)C(F)(F)F 626476384 SPHWPYAODZHPNW-IXDOHACOSA-N 394.441 4.132 0 40 GIAB CCOc1cccc2c1OCCCCCNC(=O)CN(Cc1ccc(C)cc1)C2 643574786 QQUCIZODQBTHBG-UHFFFAOYSA-N 396.531 4.075 0 40 GIAB Cc1cccc2sc(NC(=O)[C@@H]3CCCN(c4ccc(C5CC5)nn4)C3)nc12 827736436 JWUBQUQALTXDGD-OAHLLOKOSA-N 393.516 4.127 0 40 GIAB COc1cccc(Oc2ccc(C(=O)N[C@H]3CCCO[C@H]3CC(C)C)nc2)c1 1529917947 QPFWTXJVINTYRX-FPOVZHCZSA-N 384.476 4.206 0 40 GIAB CCn1c2c(c(=O)c3cc(C)ccc31)CN(C(=O)Nc1ccc(C)cc1)CC2 1775968983 QSQGEOLGJFCIQW-UHFFFAOYSA-N 375.472 4.228 0 40 GIAB Cc1cc(C(=O)N2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)no1 1889022318 LXGLWJAVITTXDH-UHFFFAOYSA-N 399.454 4.008 0 40 GIAB CCN(CC)CCNc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3 779512 YGQXSTJWCTVMRE-UHFFFAOYSA-N 399.564 4.153 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 934810 COJGFLIDNHPGAT-IBGZPJMESA-N 397.906 4.314 0 40 GIAB O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1 1108885 DQDGITNLMCACDI-UHFFFAOYSA-N 378.453 4.375 0 40 GIAB O=C1c2ccccc2C(=O)N1CCc1csc(COc2ccccc2Cl)n1 1385102 UURSKZGRENJTHX-UHFFFAOYSA-N 398.871 4.214 0 40 GIAB Cc1c(NC(=O)Nc2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 1753761 SWXWFSOEDYUFKA-UHFFFAOYSA-N 391.258 4.435 0 40 GIAB in-vitro Cc1cc(OCn2ccc(C(=O)Nc3ccc(Cl)cn3)n2)cc(C)c1Cl 2797843 CQLRASOPPBRGDG-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cc(Cl)cc1Cl 3312950 PPJWJXDGGUUQFS-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3579969 DMQWSHMPRFMZOK-WCQYABFASA-N 380.514 4.208 0 40 GIAB COc1ccccc1-c1ccc(SCC(=O)N2CCCc3ccccc32)nn1 4356189 KYWYFVMEDQFGLE-UHFFFAOYSA-N 391.496 4.224 0 40 GIAB CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3cccc(C)c3nc21 4383816 CTYYFUOWIBMXMU-UHFFFAOYSA-N 380.473 4.022 0 40 GIAB Brc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1 4473192 SHDALYITCDEOJE-UHFFFAOYSA-N 377.292 4.127 0 40 GIAB C[C@@H](c1nnc(SCCOc2ccccc2)n1-c1ccc(F)cc1)N(C)C 4500390 HDIBKXMEPJEBJI-HNNXBMFYSA-N 386.496 4.200 0 40 GIAB CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1 4501844 YWSINDKDXWZJJY-UHFFFAOYSA-N 395.509 4.433 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccco1 4736122 ZZQOHNKCTQBZRA-UHFFFAOYSA-N 378.404 4.128 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 4853122 WBPPCNTVWHTNDV-UHFFFAOYSA-N 397.475 4.028 0 40 GIAB c1ccc(-c2nnc(CSc3nc(C4CC4)n(-c4ccccc4)n3)o2)cc1 4935500 QOJQGBVTHWMOBW-UHFFFAOYSA-N 375.457 4.487 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N1CCc2ccccc21 5147294 JDJLVUDKMQESDY-UHFFFAOYSA-N 377.444 4.334 0 40 GIAB CC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1 5791234 SBJFJHYJKLANMY-LKFCYVNXSA-N 396.310 4.097 0 40 GIAB Cn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1ccccc1 6139873 KTTHPSHPTRTZRY-UHFFFAOYSA-N 383.864 4.478 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)cc1 6362225 JUCSZHAXONPUQP-UHFFFAOYSA-N 394.496 4.367 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)c1 6473035 JIBBUVPPYATHTD-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB COc1cc(/C=C(\Cl)c2nc3c(C)cccc3c(=O)[nH]2)cc(Cl)c1O 7136842 XWBNOFCIKUIBKK-QPEQYQDCSA-N 377.227 4.336 0 40 GIAB CC(=O)Nc1nc(CSc2ncnc3sc4c(c23)CCCC4)cs1 7781249 OQMPINYAAYKLCT-UHFFFAOYSA-N 376.532 4.277 0 40 GIAB O=C(Nc1ccccc1SC(F)F)c1ccc(S(=O)(=O)C(F)F)cc1 7793190 CLNXERVGVNAJEN-UHFFFAOYSA-N 393.383 4.250 0 40 GIAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC[C@@H]1CCCO1 8133158 OYHIRNWZCNVTPH-HIFRSBDPSA-N 399.541 4.134 0 40 GIAB COc1ccc(Br)cc1CSc1nnc(-c2ccco2)n1C 8207928 ULWMCBRBJVIQRT-UHFFFAOYSA-N 380.267 4.139 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NC[C@H](c1ccco1)N1CCCC1 8342075 ZCRVYUQPXWRFHL-OAHLLOKOSA-N 387.530 4.340 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1 8429998 DXOYDMAGNXGVOC-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB Cc1ccccc1OCCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8727074 ICCORADVBKCJJX-LJQANCHMSA-N 381.472 4.289 0 40 GIAB Cc1ccc(N2C[C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 9040552 DKXVYDGZXNAXKL-CQSZACIVSA-N 391.393 4.188 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@@H](O)c3ccccc3)c3ccccc3n2)cc1 9049596 LMENXYPVYMLQTJ-XMMPIXPASA-N 398.462 4.374 0 40 GIAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccccc1 9646461 FWHQLNVGAUHKCL-UHFFFAOYSA-N 379.434 4.018 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3cccc(Br)c3)sc2c1 9668147 OAKHDJINDDPOBF-UHFFFAOYSA-N 390.262 4.270 0 40 GIAB COc1ccccc1CN(C)[C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1 10138213 SBIRUESOVXKOIN-CYBMUJFWSA-N 382.382 4.053 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 12194503 AYKNHAWKESNNSI-UHFFFAOYSA-N 386.517 4.166 0 40 GIAB CC1CCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)CC1 12291552 ADWMWGGIFXIUCY-QHCPKHFHSA-N 396.506 4.184 0 40 GIAB Cc1csc(N(C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c2ccccc2)n1 12787990 IDMATVYFKDCWMU-UHFFFAOYSA-N 393.447 4.458 0 40 GIAB CCCN(CCC)c1nc2ccccc2n([C@H](C)C(=O)Nc2ccccc2)c1=O 12898697 CONHOYGJTKWHEG-QGZVFWFLSA-N 392.503 4.223 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2ccc(F)cc2)c(Cl)c1Cl 13670653 WYTBIGLMEDQBGV-UHFFFAOYSA-N 392.279 4.052 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(C)cc1)S(C)(=O)=O 13713578 DMMSXXMJBRXTOQ-HXUWFJFHSA-N 388.533 4.302 0 40 GIAB COc1ccc(CCc2nnc(NC(=O)CSc3ccccc3)s2)cc1 13856309 WFRJYHKCAYBLCR-UHFFFAOYSA-N 385.514 4.063 0 40 GIAB COc1ccc(CN(CCCn2ccnc2)Cc2cc3c(cc2C)OCO3)cc1 13991148 CDKUUIMEGRHNQP-UHFFFAOYSA-N 393.487 4.021 0 40 GIAB Cc1ccc(Cn2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cn2)cc1 14230271 MDTQQAZIAOBDQF-UHFFFAOYSA-N 396.299 4.347 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 15019524 KUXHSXUZEHZBPL-GDBMZVCRSA-N 398.532 4.498 0 40 GIAB COc1nc2cc(C)ccc2cc1CN(Cc1ccccn1)C[C@@H]1CCCO1 19234261 ZOVWSZGHYUTRPT-NRFANRHFSA-N 377.488 4.128 0 40 GIAB O=C(CCc1ccccc1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21 19370885 GIHVHQFKOJBUSY-ZDXQCDESSA-N 380.507 4.285 0 40 GIAB CCOC(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2ccc(C)s2)CC1 19530749 NIHKQKXXHKJQFP-UHFFFAOYSA-N 392.908 4.301 0 40 GIAB Cc1sc(NC(=O)c2cc(C(C)C)n3ncnc3n2)nc1-c1ccc(F)cc1 19555593 VPWYJZKPJGALKT-UHFFFAOYSA-N 396.451 4.071 0 40 GIAB COC(=O)c1cc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc(C(=O)OC)c1 20096529 TYBIBPJPIAKVBO-UHFFFAOYSA-N 395.455 4.019 0 40 GIAB CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1 21139753 PKLWLZGYAKPCPQ-HNNXBMFYSA-N 379.595 4.364 0 40 GIAB CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1 21139757 PKLWLZGYAKPCPQ-OAHLLOKOSA-N 379.595 4.364 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cccc(C)c1C 21595703 GVBQDTFMXPRNFU-UHFFFAOYSA-N 378.428 4.475 0 40 GIAB CCOc1c(Cl)cc(CNCCc2ccc(OC)c(OC)c2)cc1OC 22074392 KNLPFRGZQZPSLE-UHFFFAOYSA-N 379.884 4.097 0 40 GIAB CCOc1ccccc1C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 22298765 BJCRASVRYJQHLK-MRXNPFEDSA-N 395.528 4.214 0 40 GIAB Cc1ccc(C)c(CSc2nc(CN3CCOCC3)nc3ccccc23)c1 22358307 SZATXMHMEGEJAH-UHFFFAOYSA-N 379.529 4.371 0 40 GIAB COc1cccc(-c2cs/c(=N\c3cc(C)ccc3C)n2N2CCOCC2)c1 22761952 NHIBMPCMEQVICK-FCQUAONHSA-N 395.528 4.043 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1C 24060138 XDCZKZOXZNCUDW-UHFFFAOYSA-N 381.501 4.239 0 40 GIAB S=c1n(CN2CCC(c3nc4ccccc4o3)CC2)nc2n1CCCCC2 24104050 SLQQIHQFXQWBNN-UHFFFAOYSA-N 383.521 4.119 0 40 GIAB COc1ccc2nc(C(=O)OCc3cc(Cl)c4c(c3)OCCO4)ccc2c1 24886107 ZIVOCXOWIVANJC-UHFFFAOYSA-N 385.803 4.025 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCCc3ccc4c(c3)OCCO4)ccc2c1 24990912 SNMDODFQDOVEOY-MRXNPFEDSA-N 391.467 4.082 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 25324331 QVCDZZRRBZMPEM-LLVKDONJSA-N 397.818 4.275 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCc1csc(-c2ccccc2)n1 28288573 UEMSKHRLFMOLOH-LJQANCHMSA-N 384.476 4.466 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3oc(C)nc3c2)cc1 29796221 CLKJJVYXXSAERQ-UHFFFAOYSA-N 379.445 4.004 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)C2(c3ccccc3)CCOCC2)cc1 32710531 BBJHXALGYDZRHG-UHFFFAOYSA-N 381.516 4.228 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)COc2cccc(NC(=O)c3ccco3)c2)c1 32817832 HFWWBQITJZMSAN-KRWDZBQOSA-N 392.455 4.405 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccccc2O)[C@H]1c1ccc(OC)cc1 32904346 LEEZSNRKJBHVDS-PGRDOPGGSA-N 396.487 4.119 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C)c(C)c1 33317685 ZTLYIWLBXFDOIS-QFIPXVFZSA-N 377.488 4.416 0 40 GIAB CCOc1ccc(NC(=S)N2CCC(n3cnc4ccccc43)CC2)cc1 35291821 ILOGHMGAMHUUKO-UHFFFAOYSA-N 380.517 4.469 0 40 GIAB O=C(Nc1ccc2nsnc2c1)c1cc(-c2ccc3c(c2)CCCC3)on1 35671134 LUTKZVPWXIAENB-UHFFFAOYSA-N 376.441 4.477 0 40 GIAB Nc1nn(C(=O)CCc2ccc(F)cc2)c2nc(C(F)(F)F)cc(C3CC3)c12 36614600 YSJBYGGAIAUYRC-UHFFFAOYSA-N 392.356 4.322 0 40 GIAB CCc1cc(C(=O)N2CCCCCC2)c2c(C)nn(Cc3ccccc3)c2n1 36621594 SGQOJLQOFADPFI-UHFFFAOYSA-N 376.504 4.367 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)cc1OC 40287099 UQKUPAUKYAYJII-HNNXBMFYSA-N 385.370 4.291 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c(OC)c1 40287939 MVZSIMXDCZNWPU-CQSZACIVSA-N 385.370 4.291 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1 41076553 NLODVOQYUWKPMZ-MDZDMXLPSA-N 381.848 4.158 0 40 GIAB COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C(F)(F)F)c1 48549818 FFFMLASIYPDZQI-UHFFFAOYSA-N 379.382 4.068 0 40 GIAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)NCc1cccnc1 48738147 CPKBMJUINPLZAD-UHFFFAOYSA-N 375.432 4.356 0 40 GIAB COc1ccc(C[C@@H](C)N(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)cc1 57265297 PJYWIEGOQMHLCO-CYBMUJFWSA-N 379.460 4.120 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)NCc2ccc([C@@H](C)O)cc2)cc1OCC 58183466 ZPGFHIGYFYLWQV-JKSUJKDBSA-N 386.492 4.098 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)N1CCC(C)CC1 59843527 BVDGNBHRDDPEAC-UHFFFAOYSA-N 391.103 4.092 0 40 GIAB Clc1cc2c(c(CN3CCN(c4ccccc4Cl)CC3)c1)OCOC2 69149255 MSNRJHBKGLHHMZ-UHFFFAOYSA-N 379.287 4.182 0 40 GIAB CCCc1nc2c3ccccc3n(Cc3cccc(C(F)(F)F)c3)c(=O)n2n1 69350513 FPGRBWGJYFJCAB-UHFFFAOYSA-N 386.377 4.064 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)NC[C@@H](O)c2cccc3ccccc23)c(C)c1C 70761650 IQVKZKNNHCRHTB-JOCHJYFZSA-N 397.540 4.394 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3cccc4c3ccn4C)cs2)cc1 72401380 DFKUSQIJBSFIIK-UHFFFAOYSA-N 377.469 4.492 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)Cc1cccc(SC(=O)N(C)C)c1 79053299 NTATXKMMNGYLBJ-MRXNPFEDSA-N 395.532 4.234 0 40 GIAB CCOc1cc(CNC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)ccn1 84805125 DKOFILQIZVWJMZ-SJORKVTESA-N 393.512 4.456 0 40 GIAB Cc1nc(-c2ccccc2)sc1CNS(=O)(=O)c1ccccc1Cl 90592610 PXYFMMFQRYVCPJ-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@@H](c2cccc3cccnc23)S1 95473520 BEIAXBJQNSNVKX-GOSISDBHSA-N 380.473 4.375 0 40 GIAB CC[C@@H]1CN(C(=O)c2cccc(-c3noc(C4CC4)n3)c2)c2ccccc2O1 95962136 PTVMIZYTUKGXLG-QGZVFWFLSA-N 375.428 4.432 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(C(=O)c3cccs3)CC2)c2ccccc21 96052650 LUUGGRVYHYWAEN-KRWDZBQOSA-N 396.556 4.324 0 40 GIAB COc1cc(CN2[C@H]3CC[C@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)ccc1O 100142699 HEXFTBPHDHZVAR-RDJZCZTQSA-N 392.503 4.003 0 40 GIAB COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(=O)/C2=C/Nc1ccccc1 100337159 JUSBKNOXIRHGMQ-PXLXIMEGSA-N 384.435 4.331 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 216436571 PEOQALAAGAKXLH-LLVKDONJSA-N 381.881 4.485 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1ccccc1OC 223123136 HSVAUUGXYAMXJU-QFIPXVFZSA-N 381.516 4.480 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223676847 ZKFVPGKDSQBSAD-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccs2)no1 224092903 GPQPEZMQJWITLO-AWEZNQCLSA-N 397.500 4.103 0 40 GIAB COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C(F)(F)F 225769040 GAIUTVREWNBDNF-UHFFFAOYSA-N 379.378 4.401 0 40 GIAB O=C(Nc1cccc(Br)c1)c1cc2cccc(Cl)c2oc1=O 226039485 AQEPPMRBMAPZAA-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB Cn1ccc2cc([C@@H](O)CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 240068142 SJXHFRRAKHMPIO-KRWDZBQOSA-N 378.259 4.340 0 40 GIAB Cc1ncoc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257212734 CERZJTIFLPMWQH-OAHLLOKOSA-N 385.851 4.235 0 40 GIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)OC(C)(C)C)O[C@@H]21 257219225 DGBYZPKISFORIL-HPFXQQBRSA-N 389.492 4.322 0 40 GIAB Cc1nc2c(n1C(C)C)CN(C(=O)c1ccoc1)CC21CCN(CC(C)C)CC1 306128434 HAEJJGRSRHIESR-UHFFFAOYSA-N 398.551 4.011 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c(C)c3)n2)cc1 408542220 HVEHIWZSLTYLOH-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB Cc1ccccc1C(=O)OCC(=O)Nc1cc(C)c(Br)c(C)c1 408644063 DLFZGXMNPYPTSF-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1 408672251 MQHVOSNFZZSTMX-QFIXIFRTSA-N 388.467 4.203 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(OC)cc1 408705806 NTLSBYNITZSUSV-YWZLYKJASA-N 384.476 4.020 0 40 GIAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408736310 ALBXLQZNFYDLTA-FQEVSTJZSA-N 390.439 4.034 0 40 GIAB CCn1c(SCC(=O)Nc2ncccc2C)nnc1-c1ccccc1Cl 409164520 JQVNFZLSXFIZSJ-UHFFFAOYSA-N 387.896 4.053 0 40 GIAB O=C(O)c1cccc(-c2nc(CN3CCO[C@H](c4cccs4)C3)cs2)c1 565105403 YLWWGKISEYFROE-INIZCTEOSA-N 386.498 4.143 0 40 GIAB O=C(C[C@@H]1CCCC(=O)N1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 585083747 FSAQUILMPWKXKF-KRWDZBQOSA-N 391.298 4.258 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3C[C@@]3(C)c3ccccc3)c12 607596636 SDVFAOZFFYAHOD-OFVILXPXSA-N 396.494 4.404 0 40 GIAB O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)N[C@]12CCC[C@@H]1C2 663986235 BDUVOFLINDLMQJ-QPPBQGQZSA-N 386.499 4.340 0 40 GIAB Cc1csc(C(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)c1 1614940391 IRRWTMWAZCOLDP-HXUWFJFHSA-N 396.556 4.190 0 40 GIAB O=C1O[C@]2(CCCN(Cc3cscn3)CC2)CN1c1ccc(Cl)cc1 1615192641 ZSKPQSHRMNXFMF-SFHVURJKSA-N 377.897 4.178 0 40 GIAB C[C@@](O)(CNC(=O)N[C@H](Cc1ccccc1)c1ccccc1)c1cccc(F)c1 1676522082 IHSGGWMEHIBXDG-ISKFKSNPSA-N 392.474 4.316 0 40 GIAB Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1 650645 AGQFUEOEINTQLC-SJORKVTESA-N 386.402 4.078 0 40 GIAB COc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC 798350 VFJUUVRTFYISJB-UHFFFAOYSA-N 378.453 4.440 0 40 GIAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCC(C)C)c(=O)[nH]c2c1 907839 LDHIMYHZSJPJLI-UHFFFAOYSA-N 397.544 4.271 0 40 GIAB CC1CCN(C(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1 917906 MKUUWHJNVUHMBG-UHFFFAOYSA-N 399.438 4.496 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccc(F)cc12 1223969 LQAWQZSWJGJSLH-GFCCVEGCSA-N 395.463 4.381 0 40 GIAB O=C(Nc1cc(Cl)c(I)cc1Cl)C(F)(F)F 1725718 XOZSOJYBWXCNIX-UHFFFAOYSA-N 383.922 4.099 0 40 GIAB CC(C)c1nc2oc3c(NC[C@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2365275 TXHQHIIXPXBACY-CYBMUJFWSA-N 396.491 4.337 0 40 GIAB Cc1ccc2c(c1)[nH]c1c(N3CCN(c4ccc(Cl)cc4)CC3)ncnc12 2406643 QQRZHMUHLLVGRJ-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB Oc1ccccc1N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 2636714 XBWDYIHSASCEMK-UHFFFAOYSA-N 388.496 4.391 0 40 GIAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NC1CC1 3477448 ZREBKHVRPQZNST-UHFFFAOYSA-N 386.860 4.052 0 40 GIAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4cccs4)c(=O)n2C3)cc1 4237297 FZMUZGVGOBWUMN-ZWKOTPCHSA-N 392.524 4.205 0 40 GIAB biogenic,in-vitro CCOc1ccc(CC(=O)NCc2ccc(-n3cccc3)cc2)cc1OCC 4708314 IHLRFVSJDDLASK-UHFFFAOYSA-N 378.472 4.134 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1C 4976909 GFXQDNUIZRNSIM-UHFFFAOYSA-N 380.517 4.236 0 40 GIAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1CC2)Nc1cccnc1Cl 5302936 CUEOXFOYPPVGBJ-UHFFFAOYSA-N 398.871 4.358 0 40 GIAB NC(=O)CSc1ccccc1NC(=O)c1cccc(Oc2ccccc2)c1 5406918 PONKPKHOAPHACZ-UHFFFAOYSA-N 378.453 4.309 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccccc1OC 5430241 ZFHDTNXAMOOBFZ-OAHLLOKOSA-N 396.516 4.017 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1NC(=S)NCc1ccccc1 5689717 LWLSGMRQBOKHNI-UHFFFAOYSA-N 375.497 4.103 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCCCc1ccccc1 6086385 AFAUABZPNUURIY-UHFFFAOYSA-N 399.918 4.444 0 40 GIAB CCCN1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 6602346 KPXXOVVFHHRYOD-UHFFFAOYSA-N 378.472 4.180 0 40 GIAB O=C1Cc2cc(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)ccc2N1 6608118 FESUENMSOILPKM-UHFFFAOYSA-N 386.782 4.223 0 40 GIAB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1C 6623453 JGIKLUCUCAOMLV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1cccc(C)c1-n1nnnc1C1(Nc2cccc(C(=O)O)c2)CCCCC1 6645798 RZKRPIIIIAWMSB-UHFFFAOYSA-N 391.475 4.249 0 40 GIAB CC(C)(C)c1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2[nH]1 6906293 ODSMPDRNXGULNL-UHFFFAOYSA-N 383.395 4.079 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1 9164668 VHUOCMBYBIOJPT-UHFFFAOYSA-N 380.488 4.202 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 9205205 IPPMHUSSMPEWDA-UHFFFAOYSA-N 387.823 4.033 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)oc2c1C 9302867 JIEMFTOGPSGUHV-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC[C@@H]3C)o2)cc1 9499753 ZVCIPRGBJREMLH-AWEZNQCLSA-N 395.484 4.205 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NC[C@H]1CCCO1 9788887 JZUQMBZYSYXIQQ-QGZVFWFLSA-N 384.426 4.341 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cc(C)ccc3OC)CC2)cc1 9984706 IAENLPUPLFHNMX-YRNVUSSQSA-N 393.483 4.147 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc12 10024605 IGXLTYFVZXUSRU-GFCCVEGCSA-N 398.488 4.034 0 40 GIAB CC(C)c1nnc(SCC(=O)Nc2ccc(F)c(F)c2)n1Cc1ccco1 10929334 HOGKVKXVLYFIHH-UHFFFAOYSA-N 392.431 4.052 0 40 GIAB Cc1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2cnn(C(C)C)c2n1 11915653 HFHMMHMAOKOVKG-UHFFFAOYSA-N 376.382 4.269 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@H]2CCN(C)C[C@@H]2C)cc1 12144915 GXMKKOPDYDOBIS-JXFKEZNVSA-N 383.536 4.383 0 40 GIAB Cc1ccccc1-c1ncc(CN2CCC[C@@](O)(c3ccc(F)cc3)CC2)cn1 12188852 ACLWVUIGHDHGKQ-DEOSSOPVSA-N 391.490 4.465 0 40 GIAB C[C@@H](Nc1cccc(CO)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12536850 QMZNUEFEHYOLPG-LLVKDONJSA-N 383.498 4.379 0 40 GIAB COCCn1c(C)cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1C 12537445 FWUKBEHJRVDRAC-UHFFFAOYSA-N 377.897 4.256 0 40 GIAB O=C(NCCc1cn2ccccc2n1)c1ccccc1OCc1ccc(F)cc1 12550604 UHUXICBLAVSGHA-UHFFFAOYSA-N 389.430 4.025 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc4ccccc4o3)CC2)c(F)c1 12561941 MUISTSWSLIONHA-VQHVLOKHSA-N 392.430 4.137 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1 12631511 GQSKBINSGJGCPV-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCCOc1ccc(Cl)cc1C 12772511 CTOLGHCJTZLVGI-UHFFFAOYSA-N 390.867 4.413 0 40 GIAB COc1cccc([C@@H](NC(=O)c2oc3ccccc3c2C)c2nccn2C)c1 12780603 VEZMAKISCCUACB-LJQANCHMSA-N 375.428 4.003 0 40 GIAB CCc1nnc(NC(=O)CSc2ccc(-c3cc(C)c(C)cc3C)nn2)s1 12845504 BVDWKIWUROATQW-UHFFFAOYSA-N 399.545 4.214 0 40 GIAB Cc1ccccc1CCNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 12851808 CGSXWNDRILCNFO-LFCNWEHWSA-N 396.575 4.011 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1C 12903743 JFBSKFGMQOYDBH-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB CC(C)c1c(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)cnn1-c1ccccc1 12926012 SSDXHDOWTZSEJH-UHFFFAOYSA-N 390.422 4.172 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 13012651 XIKRCAHVGNHSBR-QGZVFWFLSA-N 390.439 4.368 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)c3ccccc3)ccc2C)c1 13647214 PHKGDDPVCBIXTF-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C 14236811 ABRDKGINWXEMGJ-AWEZNQCLSA-N 397.500 4.048 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14704054 FMANEWUNDLFNRF-AWEZNQCLSA-N 398.846 4.269 0 40 GIAB CC(=O)c1cccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)c1 15840525 QWDKDMNTUUAFHD-UHFFFAOYSA-N 394.471 4.355 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2c(C)cccc2C)N2CCC(C)CC2)o1 15860305 HJGRKVWVYMYEEG-FQEVSTJZSA-N 384.520 4.173 0 40 GIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccccc1)N1CCCCC1 15860583 OWTJMNKTQPTVQX-UHFFFAOYSA-N 392.528 4.013 0 40 GIAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccco1 17043237 UAEVZWZDGOEBPW-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)c1 20141501 YEDTYZMXYBODAJ-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21913893 SIPDGPLUFKIBKT-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1-n1ccnc1C 22525293 XFQFZICIDPTJCG-LJQANCHMSA-N 383.879 4.308 0 40 GIAB COc1ccc(-n2c(=S)n(CN3C[C@H](C)O[C@@H](C)C3)c3ccccc32)cc1 23805618 AMZCUDRVXDREFM-HOTGVXAUSA-N 383.517 4.237 0 40 GIAB Cc1cc2ncc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c(C)n2n1 25387731 ZZTMJHRDEJNTGZ-UHFFFAOYSA-N 390.418 4.208 0 40 GIAB CCOc1ccc([C@H]2CCCN2S(=O)(=O)c2cccc3cc(C)cnc23)cc1 26112776 JWOHMPJSEOFVEZ-HXUWFJFHSA-N 396.512 4.468 0 40 GIAB O=C(O)/C=C\C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1[C@H]2O 31719595 NSEQOOYWMFLASW-NLVOMGJBSA-N 398.629 4.288 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1 32913981 GKWGFNWFXBAFSV-UHFFFAOYSA-N 395.503 4.144 0 40 GIAB Cc1ccc2[nH]cc(C(=O)CN3CCN(c4cc(Cl)ccc4C)CC3)c2c1 35448440 OPHOQVXIFXYCSL-UHFFFAOYSA-N 381.907 4.443 0 40 GIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2nccs2)n1 35476120 QGQLOPAQPCOITF-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)N3CCC(C)CC3)n2)cc1 35528341 HHHXYPKMNQETRW-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB O=C(O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 36610935 CFWUJWWBDYWOKG-GXSJLCMTSA-N 390.159 4.004 0 40 GIAB Cc1c(NC(=O)N[C@@H](c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C 40094898 UWYBXHBTOCDGHO-LJQANCHMSA-N 378.476 4.003 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1 48341989 NFIKHCYLFJMLHK-XMMPIXPASA-N 399.450 4.189 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2nc(-c3ccccc3)no2)c1 51261008 GXZQRXOQWHAFHH-MRXNPFEDSA-N 379.460 4.252 0 40 GIAB NC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3cc(F)ccc23)c1 52976719 PVMOIEOMYJBHDX-UHFFFAOYSA-N 385.398 4.392 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)o1 54538942 LBLOHWYOZMTOHG-LRSCDCPQSA-N 380.492 4.098 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 66708637 OBRNFGSTYFXEIP-SFHVURJKSA-N 391.254 4.277 0 40 GIAB Cc1cc(SCC(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1 67257202 DDXIPCKLMNKPBP-UHFFFAOYSA-N 385.439 4.139 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1ccc2c(c1)CCN2C(C)=O 71844290 UZSMLHZPZHVPDI-FYYLOGMGSA-N 376.500 4.394 0 40 GIAB Cc1n[nH]c(C(=O)N2CCC[C@@H]2Cc2cccc3ccccc23)c1Br 71845485 AIKADSQIZIPROI-MRXNPFEDSA-N 398.304 4.481 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn[nH]c2-c2cccs2)CC1 72328770 APBIOTYHVKUHCK-UHFFFAOYSA-N 386.908 4.062 0 40 GIAB CCN(CC)C(=O)CN1CCC[C@H](c2cc(Cc3ccccc3)cc(C)n2)C1 72353808 YMVQLPQBKFDUGL-QFIPXVFZSA-N 379.548 4.029 0 40 GIAB CC(=O)c1cccc(OCC(=O)O[C@@H](C)c2nc3cc(Cl)ccc3n2C)c1 79017961 FKNSTUXZKFWQRN-ZDUSSCGKSA-N 386.835 4.113 0 40 GIAB CCc1cc(N2CCC[C@H]2c2nc3ccccc3n2C)nc(-c2ccncc2)n1 79061565 ZVGLWZNDTWSFCK-FQEVSTJZSA-N 384.487 4.329 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)c1ccc(Cn2ccnc2)cc1 90592708 JYYHTKVFHZMUOW-UHFFFAOYSA-N 394.525 4.355 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 95482192 JMMTVVDWDQIGRK-UHFFFAOYSA-N 379.460 4.315 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 102549125 XVNKCNDJJDNSNE-IDPBPBMLSA-N 389.451 4.058 0 40 GIAB O=C(Nc1ccn(-c2ncccc2C(F)(F)F)n1)c1ccc(Cl)cc1F 157023433 NOAPFWZPDWEKAS-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](CC)Oc2ccccc2F)cc1OCC 219572409 ARYKZQGMCWFRDK-KRWDZBQOSA-N 375.440 4.097 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224103695 LTKJWOZNJSKMFG-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)C1 224333089 HAGCZBGIJQZVLJ-KRWDZBQOSA-N 386.923 4.381 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225012741 WKGBIYIKQFJVKB-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225276239 BFHHYYBRXVENEK-JOCHJYFZSA-N 398.522 4.319 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 225526975 LCSJDNRUGROYFH-UGKGYDQZSA-N 396.531 4.096 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225590044 WFCQXAGVPCWBLJ-CHWSQXEVSA-N 393.742 4.352 0 40 GIAB C[C@@H](NC(=O)Cn1ccc(=O)c2cc(Cl)ccc21)c1ccc(Cl)cc1 225725689 SVICHFGACQBRFD-GFCCVEGCSA-N 375.255 4.186 0 40 GIAB Cc1ccc(CNC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 225802577 JQUAVYMVZIRQSP-UHFFFAOYSA-N 389.377 4.313 0 40 GIAB COc1ccc(-c2noc(CNC(=S)Nc3cccc(OC(C)C)c3)n2)cc1 225824444 RSCVSFOKNHRGEQ-UHFFFAOYSA-N 398.488 4.019 0 40 GIAB Cc1cccnc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257214067 CKJMHYWQVMHKNU-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB CC(C)[C@H]1O[C@H]2c3cccc(Br)c3OC(C)(C)[C@@H]2C[C@@H]1C(=O)O 257307857 TUKCMACLYHDUMN-MXYBEHONSA-N 383.282 4.423 0 40 GIAB Cc1c[nH]cc(Cl)c1=NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1 390823131 TXJGIGDUBPHZLX-UHFFFAOYSA-N 382.794 4.108 0 40 GIAB Cc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408670605 YBWJAZLBKOSYLT-HXHBTQRASA-N 391.467 4.022 0 40 GIAB COc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)cc1 409088270 KRDYZVLHEBXHJL-RFUYNDQBSA-N 398.425 4.220 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N(Cc1ccccc1)Cc1cc[nH]n1 518751294 NRUQVHKIZORFIW-COPCDDAFSA-N 383.536 4.416 0 40 GIAB CC(C)Cn1ncc(-c2nc(-c3ccc(F)c(CN(C)C)c3)no2)c1C(F)F 545034810 MQRARGIRXGHOMF-UHFFFAOYSA-N 393.413 4.394 0 40 GIAB CC(C)c1oc([C@@H]2CCCN2S(=O)(=O)c2ccccn2)nc1-c1ccccc1 550857705 OKJNDWRSXHGKRN-KRWDZBQOSA-N 397.500 4.386 0 40 GIAB C[C@@H](NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1)c1nc(C(C)(C)C)no1 623956297 ZPQAKCIDYBKYFO-TZMCWYRMSA-N 392.450 4.296 0 40 GIAB CC1(C)Cc2n[nH]cc2CN(C(=O)N[C@H]2CCCOc3c(Cl)cccc32)C1 663189965 JXZZRMUSQWPDOU-INIZCTEOSA-N 388.899 4.071 0 40 GIAB Cc1csc(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)c1 1776009120 VNIIDDQRYRETCX-STQMWFEESA-N 380.311 4.024 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSCc2ccccc2Br)cc1 628055 PNYZXKBLVCRSJL-UHFFFAOYSA-N 393.306 4.279 0 40 GIAB c1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1 628251 JHWHVZBAIQNGLQ-UHFFFAOYSA-N 388.481 4.485 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 825800 BVYZYRPDELQRDL-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 944704 NPZMMQFKSWIHEH-INIZCTEOSA-N 392.427 4.434 0 40 GIAB CCCOC(=O)c1ccc(Nc2nc(C(=O)OCC)nc3ccccc23)cc1 1913355 WDOPWLODYMQPQU-UHFFFAOYSA-N 379.416 4.117 0 40 GIAB Oc1ccccc1OCCOc1ccccc1OCCOc1ccccc1O 2275132 CINIAUHMMYGXJU-UHFFFAOYSA-N 382.412 4.013 0 40 GIAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 2415316 ZWYDAGKOINYTGP-IDISGSTGSA-N 390.464 4.086 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1Cl 3231637 ZMRHSRDCBFLWKD-UHFFFAOYSA-N 390.169 4.076 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 3427711 KPRBTCCLXUFDQL-UHFFFAOYSA-N 396.440 4.288 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)c1 3477738 WWQOMSZARGYUBM-UHFFFAOYSA-N 397.456 4.121 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3481549 JCWLFWIRSQBFOQ-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCc1cccc2c(C(=O)[C@@H](OC(=O)C3=COCCO3)c3ccccc3)c[nH]c12 3545487 MFRXCWKZLFMVJG-QFIPXVFZSA-N 391.423 4.086 0 40 GIAB CCCCN1C(=O)[C@](O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21 4123019 YIMYZKLKJAXMPP-DEOSSOPVSA-N 388.467 4.085 0 40 GIAB Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Cl)s1 4392336 YULGFZKZKGAQEF-UHFFFAOYSA-N 398.962 4.354 0 40 GIAB CCOCN(C(=O)Cn1c(COC)nc2ccccc21)c1c(C)cccc1CC 4919314 UAJJUVKGYZGRNV-UHFFFAOYSA-N 395.503 4.081 0 40 GIAB COc1ccc([C@@H](C)NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1 4965345 MMRGLXMTJGQDSA-OAHLLOKOSA-N 395.528 4.399 0 40 GIAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O 5296050 GKRZWPGGLFLQQA-BDTNDASRSA-N 384.435 4.046 0 40 GIAB CCc1ccc(NCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 5318463 AZMSXRZKEPORAW-VCHYOVAHSA-N 382.441 4.084 0 40 GIAB CC(=O)Nc1ccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1 5367254 AJMDHPYCNHOLQG-UHFFFAOYSA-N 388.423 4.254 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 5516335 MYPDVIMEPUUSCB-NRFANRHFSA-N 382.419 4.242 0 40 GIAB CC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1OC(C)=O 5535777 HOQUQYNSDHDQAD-UHFFFAOYSA-N 386.787 4.272 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1 5643928 UIXHXGZPLMRPGX-UHFFFAOYSA-N 381.501 4.401 0 40 GIAB O=C(COC(=O)CSc1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 5937838 FGOJNCJNZOQYMY-GOSISDBHSA-N 389.904 4.169 0 40 GIAB C[C@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccccc1F 6220143 PGPKFKSKIBOPKK-INIZCTEOSA-N 392.430 4.162 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)oc2c1 6296101 PCDNERGQHVTKRZ-UHFFFAOYSA-N 375.837 4.170 0 40 GIAB O=C(NCCOc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 6654433 MDXBJXMGEVEQMV-UHFFFAOYSA-N 389.480 4.410 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 6787282 FKQDNYGVUAIDCT-GOSISDBHSA-N 395.890 4.161 0 40 GIAB COc1cc(CNC(C)(C)CC(C)(C)C)ccc1OCC(=O)NC(C)(C)C 6857365 YVQQVSIMLWBRNS-UHFFFAOYSA-N 378.557 4.293 0 40 GIAB CCc1ccc(CN(C)C(=O)CSc2nncn2-c2cc(C)ccc2C)cc1 7020139 RAWXOIKJRMCOPO-UHFFFAOYSA-N 394.544 4.197 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nc(-c2ccc(OC)cc2)n[nH]1)c1ccccc1 7501106 AYKTVSIAQHOZAK-SFHVURJKSA-N 396.516 4.182 0 40 GIAB Clc1ccc(COc2ccc(Br)cc2CNn2cnnc2)cc1 7602454 NRJHVIDNMAVXQH-UHFFFAOYSA-N 393.672 4.017 0 40 GIAB C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 7603912 MCVBTOHOTQWZAS-GFCCVEGCSA-N 395.513 4.125 0 40 GIAB CCCOc1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1OCC 7778972 HQWGDYKHNTYONA-UHFFFAOYSA-N 378.371 4.192 0 40 GIAB Cc1cc2nc(N3CCN(c4ccccc4Cl)CC3)c3ccccc3n2n1 7779322 MDLPOZUOHOIMNJ-UHFFFAOYSA-N 377.879 4.171 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N2CCC[C@@H]2c2cccs2)cc1 8013028 IKXUATWDVCXNAQ-QGZVFWFLSA-N 399.541 4.398 0 40 GIAB CCOc1cc(CN[C@@H](C)c2ccccc2)ccc1OCC(=O)NC(C)(C)C 8254438 XTLPRFGFNHAPNH-KRWDZBQOSA-N 384.520 4.230 0 40 GIAB CCOc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)cc1 8254521 IEVKDGLTVIIBFX-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cnccn1 8707615 XTUWSGGXVZMIGS-UHFFFAOYSA-N 398.797 4.448 0 40 GIAB COc1cccc([C@H]2CCCN2CC(=O)Nc2cccc(Br)c2)c1 10225843 UFYWJSHHFGCHRS-GOSISDBHSA-N 389.293 4.233 0 40 GIAB CC(C)[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 10492880 HCHKZGFLGLEDLS-NRFANRHFSA-N 379.504 4.444 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(C)nc3c2cnn3C(C)C)C(C)C)cc1 10968124 IPXAQDAFZPCZTR-FQEVSTJZSA-N 380.492 4.456 0 40 GIAB C[C@H](Oc1ccccc1-c1ccccc1)C(=O)N(C)Cc1n[nH]c2c1CCCC2 12147480 TWJUHNIKLTZEMH-KRWDZBQOSA-N 389.499 4.381 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3c(c2)CCC3)c1 12211334 WWKPNMBRRSTERW-UHFFFAOYSA-N 378.501 4.434 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccccc2)cc1OC 12344241 ZYDRZHXQSFNNDP-NRFANRHFSA-N 377.444 4.142 0 40 GIAB CC(C)c1nnc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)s1 12421870 MXJQUBYAYYDYOM-UHFFFAOYSA-N 382.367 4.186 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)NCc1ccc(C(F)(F)F)cc1 12740589 QIHYXPXPFBZXCI-UHFFFAOYSA-N 375.350 4.004 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(Br)ccc1Cl)Cc1ccccc1 12798894 MFRAURFGDVVZOH-OAHLLOKOSA-N 395.728 4.005 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 12929573 OABCPPRMDKLAHL-LJQANCHMSA-N 391.515 4.169 0 40 GIAB CC[C@H](C)c1ccc(-c2csc(NC(=O)Cn3c(C)csc3=O)n2)cc1 13001910 MLTGDGZUCXBYKY-LBPRGKRZSA-N 387.530 4.494 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 14081742 TZGZYWZJNHXIBO-UHFFFAOYSA-N 395.513 4.131 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)cc1 17079114 NWTNWZJUMSUDLT-UHFFFAOYSA-N 387.480 4.169 0 40 GIAB CCC[C@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2ON1c1ccccc1 18044978 CGVSMVAPPLMWHE-BDTNDASRSA-N 386.451 4.318 0 40 GIAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccncc2)C1 19374147 NSDPLDCWUPTJPW-RUZDIDTESA-N 385.511 4.059 0 40 GIAB O=C(CSCc1cccc(Br)c1)Nc1ccc2c(c1)OCO2 20238311 AUJBIWNTYWTJFF-UHFFFAOYSA-N 380.263 4.050 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1OCC 22526198 XCNYWQXLZCSOHO-GOSISDBHSA-N 385.504 4.493 0 40 GIAB Cc1cc(C)c(-c2cs/c(=N\c3ccccc3)n2N2CCOCC2)c(C)c1 22762363 HSHYTBONLYLIFB-FCQUAONHSA-N 379.529 4.342 0 40 GIAB COc1cc2c(cc1NS(=O)(=O)c1cccnc1Cl)oc1ccccc12 23371291 QIQWYIFDTNUAFQ-UHFFFAOYSA-N 388.832 4.444 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCN1CCc2ccccc2C1 29838811 WXBKZHXBOPPWEJ-UHFFFAOYSA-N 386.923 4.062 0 40 GIAB O=C(c1ccc(Cl)s1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 30649577 XOEDTFVDENCQTD-UHFFFAOYSA-N 393.921 4.076 0 40 GIAB O=C(NCCc1ccc(C(F)(F)F)cc1)N1CC=C(c2ccc(O)cc2)CC1 31037823 KTHDIJBHCOLLEI-UHFFFAOYSA-N 390.405 4.452 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1OC 32114858 SHMMBKRCHOMPEK-UHFFFAOYSA-N 399.516 4.259 0 40 GIAB Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 33268614 ZJAKBHWRVQLOIU-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(=O)c(OCc2ccccc2)co1 36354407 QVWGEUGTZWTFLA-UHFFFAOYSA-N 389.329 4.490 0 40 GIAB O=C(Cc1csc(Cc2ccccc2)n1)NCCOc1cccc(Cl)c1 40113590 GZUNFMTXYIQVKO-UHFFFAOYSA-N 386.904 4.125 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cc1 40135495 AZBVBHJIHYONIE-UHFFFAOYSA-N 390.892 4.358 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]2CCCC[C@@H]21 40141226 UCGBKONXNKUVEN-KNQAVFIVSA-N 397.540 4.455 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2cccs2)cn1 41616031 KILJDCSTGZDXAZ-UHFFFAOYSA-N 376.459 4.053 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 44880394 JONJOYUCLGNNDL-CQSZACIVSA-N 392.908 4.013 0 40 GIAB NC(=O)CCn1c(SCc2cccc3ccccc23)nnc1-c1cccs1 58180443 ZRIWSUCXQVURCF-UHFFFAOYSA-N 394.525 4.328 0 40 GIAB Cc1ccc(SCC(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 62580574 VELKGNBSGIQSCV-UHFFFAOYSA-N 379.522 4.277 0 40 GIAB COC(=O)COc1c(Br)c(C)c(Cl)c(C)c1Br 72193765 QKPSDIHOVLQBHJ-UHFFFAOYSA-N 386.467 4.034 0 40 GIAB CCc1nccn1-c1cccc(C2CCN(C(=O)CCc3ccccc3)CC2)n1 72378521 ISXFUQGVUYQRCM-UHFFFAOYSA-N 388.515 4.169 0 40 GIAB Cc1ccccc1-n1cnnc1S[C@H](C(=O)N(C)C1CCCCC1)C(C)C 78253944 CZFKOIQBSVFFJV-IBGZPJMESA-N 386.565 4.484 0 40 GIAB Cc1nc(C(C)(C)C)sc1C(=O)N1CCCN(CC2CCCCC2)CC1 78716915 NDZBJFNVCKUCGE-UHFFFAOYSA-N 377.598 4.477 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)s1 78939100 AWANIMWGGVZERK-QWHCGFSZSA-N 382.530 4.074 0 40 GIAB Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccccc1C(F)(F)F 90606956 KAIYRGQPVMFACT-UHFFFAOYSA-N 379.407 4.140 0 40 GIAB Cc1ccc(-c2csc(NC(=O)C(=O)NCCCc3ccccc3)n2)c(C)c1 95948190 QRPJAUWJAQWSTO-UHFFFAOYSA-N 393.512 4.114 0 40 GIAB CSc1ccc([C@H](O)CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 96103137 WKAKLWAZAOUQDH-QGZVFWFLSA-N 379.909 4.069 0 40 GIAB C[C@H](NC(=O)CCCCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 102233545 MRLNRUXQOYGTBZ-TUGIDLRSSA-N 388.596 4.429 0 40 GIAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2cccs2)no1 194167791 NLBRINZLJSCOPT-CYBMUJFWSA-N 379.441 4.035 0 40 GIAB O=C(N1CCS[C@@H](c2ccccc2)CC1)C1(c2ccccc2)CCOCC1 208041528 REEWLTQTOBKNIT-OAQYLSRUSA-N 381.541 4.442 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(F)c2)c2ccccc2O1 223548778 MBWPWKRWYGLTAE-QGZVFWFLSA-N 393.480 4.195 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 224021374 NCDKOQNCGVHWRS-GOSISDBHSA-N 394.581 4.116 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224054968 SPJUMYWKCYQKCU-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224645314 HJJFNDUULNVXDS-FQEVSTJZSA-N 392.543 4.485 0 40 GIAB CC(C)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)cc1 225044991 DRFZXXRVIHZZFS-UHFFFAOYSA-N 383.469 4.243 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225091166 DHYHQRUWHFKYOL-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NCCCn2ncc3ccccc32)s1 257173028 APCJWFFYFGEIDM-UHFFFAOYSA-N 376.485 4.288 0 40 GIAB Cc1noc(C)c1-c1cc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccn1 257217445 CYYWFQZNNIHCGJ-UHFFFAOYSA-N 393.462 4.441 0 40 GIAB CC(=O)N1CC[C@@H]2[C@H]1CCCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1 257285202 PGBSMIVOEXDMFY-DHIUTWEWSA-N 392.499 4.027 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257312983 UQMNTVZRAWCEDH-SFHVURJKSA-N 382.439 4.159 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c1 408648018 CBSFLLXNMZGXNS-GPHNJDIKSA-N 391.467 4.022 0 40 GIAB Cc1cccc([C@@H]2CCCN2C(=O)NCc2cnn(CC(F)(F)F)c2)c1C 531663898 XQRJALLRIHPFJL-KRWDZBQOSA-N 380.414 4.109 0 40 GIAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCCn2c(cc3ccccc32)C1 554304959 AEKQDUBJQNQXRT-QFIPXVFZSA-N 377.463 4.006 0 40 GIAB COc1cccc2c1[C@@H](C(=O)N1CCOc3ccc(C(F)(F)F)cc31)CC2 560297215 SHGXUFZKNMHEIX-AWEZNQCLSA-N 377.362 4.169 0 40 GIAB COc1ccc(Cl)c2c1N(C(=O)C[C@H](n1cccn1)C(F)(F)F)CCC2 622796178 SYOOAOVPGMQAKV-AWEZNQCLSA-N 387.789 4.018 0 40 GIAB CCn1c(CN2C[C@@H](c3ccccc3C)C[C@H]2C)nc2cc(C(=O)O)ccc21 652422184 RNPPGMVNVCTEFO-AEFFLSMTSA-N 377.488 4.441 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H](c2ccc3c(n2)N(C(=O)C2CC=CC2)CCC3)C1 685940524 NLBIOIJDMSLNHN-SFHVURJKSA-N 397.519 4.051 0 40 GIAB O=C(C[C@H]1CCCCO1)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890061936 DHAYAYXYAYFGLK-HXUWFJFHSA-N 379.504 4.172 0 40 GIAB COc1ccc2cc3c(N)c(C(=O)Nc4ccc(C(C)=O)cc4)sc3nc2c1 676486 MHTVHIAIKHCXBL-UHFFFAOYSA-N 391.452 4.495 0 40 GIAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n12 928491 LVWLMARHOBDLCB-GASCZTMLSA-N 398.532 4.081 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2O)o1 976163 BPZQHDUXLUWDQR-UHFFFAOYSA-N 383.473 4.298 0 40 GIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]2(O)[C@H](C(=O)c1ccccc1)c1ccccc1 1624385 WTTVOLUUKVXFHM-CVDCTZTESA-N 391.854 4.455 0 40 GIAB CS(=O)(=O)Oc1c(-c2ccccc2Cl)oc2ccc(Cl)cc2c1=O 1925375 PFVADJZDMWRCMA-UHFFFAOYSA-N 385.224 4.105 0 40 GIAB C[C@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)cc1 1982821 IDTYWCLNQRWDRN-JTQLQIEISA-N 382.641 4.287 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)Nc1ccc(OC)cc1 2353283 POBLPJAWHJAYEH-UHFFFAOYSA-N 383.404 4.006 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)OCC(=O)Nc3ccc(C)cc3)ccc2c1 2731736 ARARTBZVIQJXSN-MRXNPFEDSA-N 377.440 4.442 0 40 GIAB CCN(CC)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3215445 STHIRBARALEQPQ-UHFFFAOYSA-N 382.533 4.063 0 40 GIAB Cc1ccc2nc(NC(=O)COC(=O)c3ccc(F)cc3Cl)sc2c1 3331979 UBKQKEKCFWXRAQ-UHFFFAOYSA-N 378.812 4.193 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)c3nc4nc(C)cc(C)n4n3)n2)c(C)c1 3341154 SWEWKGOFTDKLJV-UHFFFAOYSA-N 392.488 4.042 0 40 GIAB CN(C)CCNc1ncnc2scc(-c3ccc(Br)cc3)c12 3534158 QAQQKQFMKXYZNE-UHFFFAOYSA-N 377.311 4.094 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4ccncc4)c(C)c3cc2c1C 4000425 AOHONTVNALINCR-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic Cc1ccc(N2C(=N)S[C@H](Cc3ccc(Br)cc3)C2=O)cc1 4539865 YNUHLAVXVKSCMS-OAHLLOKOSA-N 375.291 4.383 0 40 GIAB Cc1ccccc1Nc1nc(C(=O)N2CCN(c3ccccc3)CC2)cs1 4687887 WFWHHEAMROAMJU-UHFFFAOYSA-N 378.501 4.158 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816627 YXRMEELMJKOFOZ-PMACEKPBSA-N 394.450 4.149 0 40 GIAB COc1ccc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1OC 4935495 CUHOLTDWVXUDFF-UHFFFAOYSA-N 395.484 4.137 0 40 GIAB CCC[C@@H](C)c1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4998617 RSWQDMNXMXSTNJ-HIFRSBDPSA-N 386.521 4.050 0 40 GIAB C[C@@]1(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)CC1(Cl)Cl 5030613 IAXZBXNFYCGTLA-IBGZPJMESA-N 392.282 4.343 0 40 GIAB Cc1ccc(C2=C[C@@H]3c4ccccc4O[C@]4(C(=O)N(C)c5ccccc54)N3N2)cc1 5093532 YRNJBESDMBBVGS-RCZVLFRGSA-N 395.462 4.119 0 40 GIAB CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)s1 5166117 WQVDYKCIDWSDLD-UHFFFAOYSA-N 396.534 4.094 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Br)c1nc2ccccc2c(=O)[nH]1 5173697 MXEQVDFWBCPCGD-VIFPVBQESA-N 379.641 4.479 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2cccs2)cc1OC 5256510 MRAIOKCWXOFINM-IBGZPJMESA-N 383.473 4.204 0 40 GIAB CC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1 5383666 YDAFYJCBAKSNLW-UHFFFAOYSA-N 384.295 4.318 0 40 GIAB O=c1[nH]c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)cc2[nH]1 5656605 RFGGPUCQBHKHAR-UHFFFAOYSA-N 376.441 4.457 0 40 GIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)n1C 6531277 LQBPVZOKPJIRLJ-UHFFFAOYSA-N 395.528 4.442 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(-c2ccc(F)cc2)n1 6848711 FPLRWDRRQHKPJV-UHFFFAOYSA-N 399.447 4.097 0 40 GIAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)CCC2 6849656 XGEHFYYPGXVGEQ-UHFFFAOYSA-N 389.407 4.060 0 40 GIAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)C1=COCCO1 7758283 TYAPBBPNDNPXNY-UHFFFAOYSA-N 392.274 4.427 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccccc1NCC(=O)N1CCc2ccccc21 7976440 IWLLSCUZCWGMIK-UHFFFAOYSA-N 389.430 4.079 0 40 GIAB O=C(NCC(F)(F)F)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 7986788 XZJLELIYKWBILX-UHFFFAOYSA-N 379.769 4.485 0 40 GIAB COc1cc(NC(=O)CSc2nccn2-c2ccc(C)cc2C)cc(OC)c1 7988947 NFBYXIRKFJYMCW-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 8033358 FBEPLCYFFWYDBN-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)Oc1ccccc1 8090386 AROYGLKZISVXJC-MRXNPFEDSA-N 396.516 4.477 0 40 GIAB O=C1c2ccccc2N[C@H](c2cc(Br)cs2)N1C[C@@H]1CCCO1 8161210 NLGVKENMYSQKPJ-LRDDRELGSA-N 393.306 4.256 0 40 GIAB COc1ccc(-c2nn3c(CSc4ccccc4)nnc3s2)cc1OC 8393151 JBLLXBUPRNFATB-UHFFFAOYSA-N 384.486 4.162 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1SC(C)C 8492700 HKEOCUFKFHYXNO-UHFFFAOYSA-N 389.473 4.243 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 8840754 LUDSFBNNIXRFBR-UHFFFAOYSA-N 398.937 4.282 0 40 GIAB CCCc1cc(C(=O)O[C@H](C(=O)NC2CC2)c2ccc(F)cc2)sc1C 12254877 BHGCTMYWUSAJAB-SFHVURJKSA-N 375.465 4.325 0 40 GIAB CC1CCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1 12291358 CHNVTNYQFGUAAP-QHCPKHFHSA-N 396.506 4.184 0 40 GIAB CCCCc1ccc(NC2=NN=C(c3ccc4c(c3)CC(=O)N4)CS2)cc1 12595843 SZWIVYTXZNIMGR-UHFFFAOYSA-N 378.501 4.443 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nccn1C 12601395 INNPMMKBYZKNDU-FQEVSTJZSA-N 377.488 4.246 0 40 GIAB COc1cc2nc(C)n(CCSc3ccc(Cl)cc3)c(=O)c2cc1OC 12757124 MSZFPRYDLKBNTO-UHFFFAOYSA-N 390.892 4.168 0 40 GIAB C[C@@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@]1(C)O)OCO3 12857418 KPMDSZXPMPJSNB-YZOQQBSESA-N 377.234 4.047 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Cc1c(Cl)cccc1Cl 12984203 CTUVJUZAUWOGGF-UHFFFAOYSA-N 388.298 4.439 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 12995229 BVLKDHPIOQMSMY-CYBMUJFWSA-N 386.908 4.073 0 40 GIAB CCCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(OC)cc1 14000920 CWXZMEQLKGDMDT-SFHVURJKSA-N 377.444 4.144 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)OC(C)(C)C)CC2 15419543 LFXWYKOWHYVOIK-HXUWFJFHSA-N 389.517 4.055 0 40 GIAB Cc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1 16020268 DOZFHKPYWWMICF-RDPSFJRHSA-N 382.419 4.076 0 40 GIAB O=C(O)/C=C/C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1C2=O 16956315 HZSKKIRIDHMDNM-OWOJBTEDSA-N 396.613 4.438 0 40 GIAB Cc1ncsc1-c1nc(NCCCn2ccnc2)ncc1-c1ccc(F)cc1 19562397 FJFRXYUGYMWXFO-UHFFFAOYSA-N 394.479 4.413 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3-c3cc(C)n[nH]3)n[nH]2)cc1 19660065 QSHLYLMIXDDTAJ-UHFFFAOYSA-N 387.443 4.345 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1 20145183 MNQFMEUIWUHQEV-LFYBBSHMSA-N 379.412 4.108 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccs2)n2c1nc1ccccc12 20638264 PHISWMAAZANMPA-MSOLQXFVSA-N 397.500 4.013 0 40 GIAB C[C@@H](NC(=O)CNc1ccccc1OC(F)F)C12CC3CC(CC(C3)C1)C2 21891101 HQSAKCPYAWWHGW-BUBBNXEVSA-N 378.463 4.421 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](CC)Oc2ccccc2C)cc1OC 22531215 OWBSNLKXWSOXHX-IBGZPJMESA-N 385.504 4.309 0 40 GIAB Cc1ccc2nc(CN3CCc4sccc4[C@@H]3c3cccs3)cc(=O)n2c1 23847070 GMKVMRCDDWAUFI-OAQYLSRUSA-N 393.537 4.274 0 40 GIAB NC(=O)CCN(C(=O)/C=C/c1ccc(SC(F)(F)F)cc1)c1ccccc1 24830689 FYTBNOMERJVBQA-DHZHZOJOSA-N 394.418 4.220 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc(-c4ccccc4)c[nH]3)ccc21 26128730 FSEZUZYVORTTBC-AWEZNQCLSA-N 391.496 4.349 0 40 GIAB COc1ccc(C)cc1CN(C)[C@H](C(=O)Nc1cc(C)on1)c1ccccc1 27367630 XHIOPFCSWQUEHS-NRFANRHFSA-N 379.460 4.112 0 40 GIAB COc1cc(CN(C(=O)c2ccccc2F)c2ccccn2)cc(OC)c1OC 27580234 OGGZKKWUFQWWOW-UHFFFAOYSA-N 396.418 4.094 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccn(COc2ccc(F)cc2F)n1 28230374 DZNQQGVGBBIODS-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB CN(CCOc1ccccc1Cl)C(=O)NCc1nc2ccccc2s1 29677406 OJQHRBSQPGDAMM-UHFFFAOYSA-N 375.881 4.170 0 40 GIAB Cc1ccc2c(c1)/C(=C\c1nc3ccccc3c(=O)[nH]1)C(=O)N2Cc1ccccc1 31969692 IMGCXKZWULPMAQ-XSFVSMFZSA-N 393.446 4.319 0 40 GIAB O=C(NC1CCN(C(=O)C2(c3cccc(F)c3)CCCC2)CC1)c1ccccc1 32865724 LFVZUCJNHWXQNY-UHFFFAOYSA-N 394.490 4.059 0 40 GIAB O=C(NCCCN1CCCCC1)c1ccc(SCc2cscn2)cc1 32905540 IZRIUKHCAOSBMS-UHFFFAOYSA-N 375.563 4.041 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 35678381 CSBUEGHWYWGGEI-LXAOLLLASA-N 380.532 4.306 0 40 GIAB Fc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 35780467 AMMVHVUHCPVNCO-XWDORNJCSA-N 385.552 4.418 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NCCOc1ccc(Cl)cc1 39984313 SZQOPJLPSYRBKL-UHFFFAOYSA-N 378.906 4.263 0 40 GIAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)C3 46381178 ZUEXBODCAKUVJO-HKUYNNGSSA-N 380.488 4.078 0 40 GIAB CC(C)n1ncc2cc(NC(=O)N(C)Cc3ccc(OC(F)F)cc3)cnc21 48064334 RTQXIXBVNTZYOJ-UHFFFAOYSA-N 389.406 4.278 0 40 GIAB O=C(O[C@H](Cc1ccccc1)c1ccccc1)[C@H]1CCCN(c2ncccn2)C1 58174701 OJAKEAFWSKBWOR-FCHUYYIVSA-N 387.483 4.220 0 40 GIAB CC(=O)c1csc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)n1 63473986 SGRWSFOJZGVKOO-UHFFFAOYSA-N 377.469 4.161 0 40 GIAB O=C(NCc1ccnc(OCC(F)(F)F)c1)N1CCC[C@@H]1C1CCCCC1 69971840 URKQSAXDWBSJCQ-MRXNPFEDSA-N 385.430 4.277 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1F)[S@@](=O)Cc1csc(-c2ccccc2)n1 71801183 KKLIZPIBDHJBKP-WHDAMIPWSA-N 388.489 4.225 0 40 GIAB O=C(c1cc[nH]n1)N1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72349818 OJCZYCAEHSHHJJ-UHFFFAOYSA-N 380.879 4.069 0 40 GIAB CC(=O)N1CCC(N2CCC[C@@H](c3cccc(-c4cccc(F)c4)n3)C2)CC1 72350190 CWULNVYRYMRTQC-LJQANCHMSA-N 381.495 4.078 0 40 GIAB Cc1nccn1-c1cccc([C@@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1 72379247 KWUXCQAINAGYHQ-LJQANCHMSA-N 392.478 4.054 0 40 GIAB Cc1c(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cnn1-c1ccccc1 78939490 QEOWQQSSTJFDLA-UHFFFAOYSA-N 376.441 4.262 0 40 GIAB COc1cc(C2(C(=O)Nc3ccc(OCC(F)(F)F)nc3)CC2)ccc1C 84187989 AMESAWMDXJHXAV-UHFFFAOYSA-N 380.366 4.010 0 40 GIAB O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1ccccc1Cl 90504282 YHUJVSQXHFSSIN-UHFFFAOYSA-N 381.863 4.095 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1ccc2c(c1)OCO2 90593128 BEZXHDSXTNHQON-UHFFFAOYSA-N 386.860 4.431 0 40 GIAB COc1ccc2cc(CNCc3cc(C)nc(N4CCCCC4)n3)ccc2c1 95450136 MFGCSJVTHNPBLI-UHFFFAOYSA-N 376.504 4.227 0 40 GIAB COc1cccc(C(=O)N2N=C(c3ccco3)C[C@@H]2c2cccc(OC)c2)c1 95946172 LWQJKXGMGMXTMO-HXUWFJFHSA-N 376.412 4.288 0 40 GIAB O=C(CC[C@H]1CCCCO1)N1CCC(c2nc(-c3ccncc3)cs2)CC1 95957424 OKRNYZIBVIPAEX-GOSISDBHSA-N 385.533 4.260 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2ccc(F)cc2)C[C@H](c2ccccc2O)C1 102609791 LNAJKDNDZXPAAL-RBZFPXEDSA-N 376.391 4.188 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 222803445 PYSGYAHPAMCWGX-RBUKOAKNSA-N 393.468 4.032 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1Cl 222843654 UZPRKLGMQXSPQH-OAHLLOKOSA-N 388.895 4.440 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 222865427 PSLDNXMBAVLQRG-RTWAWAEBSA-N 392.528 4.263 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223232255 HMLCPHXIUVZPBI-JOCHJYFZSA-N 398.522 4.435 0 40 GIAB CC(C)Sc1nnc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)s1 223287257 ZCOUOXGWKOULKU-UHFFFAOYSA-N 398.362 4.287 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1C 223379880 SLHYTNMPJUOOLP-LEWJYISDSA-N 376.529 4.210 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223706540 UOWWSPJCGGXUEC-UTKZUKDTSA-N 384.495 4.090 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 224553766 ZLVQQORDYINBPJ-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 224605864 WYMXFVSXIBKOPD-SJORKVTESA-N 394.515 4.500 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCCc1ccccc1 224964361 PBSPKUGRCPMAPO-XLNRJJMWSA-N 388.467 4.108 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225083296 GUHUGXXPRZAVRT-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225133154 FIGXNWYYVWGYNN-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB FC(F)(F)c1ccc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc1 225232557 MGPBPEQYQFVQPO-UHFFFAOYSA-N 394.466 4.051 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225470598 UMKTXDLNJSBBGV-IBGZPJMESA-N 398.572 4.252 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCCC4)cc3)s2)cc1 225576724 YEPZRTCFGIBGMB-UHFFFAOYSA-N 378.501 4.362 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCC[C@@H](C)C1 225635485 PBHMGWBUHIJJRX-PWHSHALESA-N 388.552 4.331 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccc(C(F)(F)F)cc1 225723247 VIMHLWCOEWUASY-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1nnc(-c2ccccc2)s1 225786613 HKVAIRWJNHMCQL-AWEZNQCLSA-N 379.485 4.490 0 40 GIAB COc1cc(CC(=O)N2CC[C@@H](Nc3ccccc3)[C@@H](CC(C)C)C2)ccc1O 257279848 OIKSXENBHPBBIH-PZJWPPBQSA-N 396.531 4.319 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)Nc2ccc(Cl)cc2)n[nH]1 408528215 UKAOOIHTUABKGX-UHFFFAOYSA-N 388.880 4.255 0 40 GIAB CCc1nc(CCNC(=O)N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)sc1C 512145679 DOROHLAFWXSZAF-CQSZACIVSA-N 389.487 4.321 0 40 GIAB O=C(Nc1cn(Cc2ccccc2)nn1)N1CCC[C@H](c2ccc(F)c(F)c2)C1 585123645 UHABXTIZEVSLTQ-KRWDZBQOSA-N 397.429 4.016 0 40 GIAB Cc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1 643578294 NYWPHNDYMRBACJ-YADHBBJMSA-N 392.547 4.089 0 40 GIAB O=C([C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)N1CCC(F)(F)CC1 2298215319 WUAONQSNIUNHFK-HNNXBMFYSA-N 390.396 4.175 0 40 GIAB O=C1C[C@@](/C=C/c2ccccc2)(C(=O)NC2CCCCC2)N1c1ccc(F)cc1 800285 MMDSUORJXPFWKN-QDEBQFNMSA-N 392.474 4.464 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1CC 887455 KJAFSELYUGCHTJ-UHFFFAOYSA-N 381.501 4.018 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2Cl)o1 925069 GXKDNYRKBRVWMV-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCC[C@H]3C)n12 929750 VOKCQZDGBQTDLK-MRXNPFEDSA-N 382.533 4.301 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC(C)CC2)cc1 1017539 PGWCXMFRCSWANN-UHFFFAOYSA-N 386.879 4.473 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccc(F)cc1 1329434 KFDQMJZTCYUKIN-UHFFFAOYSA-N 392.459 4.173 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1 1361156 LUABGSPJYPZQLF-UHFFFAOYSA-N 384.505 4.105 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 1364380 PVADWUOKPXNGCI-UHFFFAOYSA-N 376.869 4.332 0 40 GIAB CC(C)[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1 1381304 GQKVVHOGDUZLQB-NSHDSACASA-N 393.317 4.009 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3ccccc3s2)CC1 1398777 HRCVCWCZRCLCRF-UHFFFAOYSA-N 391.418 4.278 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(C)C)cc2)N1C(C)=O 2147861 RBUVPDKGQPTHGM-FYYLOGMGSA-N 390.483 4.327 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)cc1 2190292 VBYAQBFANYEKNA-UHFFFAOYSA-N 376.437 4.373 0 40 GIAB Cc1cc(=O)n2c(n1)N=C(Nc1cccc(C)c1C)N[C@H]2c1ccc(Cl)cc1 2215857 HAKXKLVCRRMVTD-LJQANCHMSA-N 393.878 4.072 0 40 GIAB Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 2395983 FJTRWJTYCCWKNK-UHFFFAOYSA-N 395.713 4.367 0 40 GIAB Nn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 2399457 AYIWZMATCQCRMK-UHFFFAOYSA-N 395.713 4.367 0 40 GIAB O=C1C[C@@H](c2ccco2)Cc2nc(NC(=O)c3cccc4ccccc34)ncc21 2427593 OXQZKMSUZVIGRK-HNNXBMFYSA-N 383.407 4.388 0 40 GIAB CCOc1cc(-c2nnc(-c3ccc4c(c3)OCO4)o2)ccc1OC(F)F 2803610 DOKGNIJFLXROEP-UHFFFAOYSA-N 376.315 4.132 0 40 GIAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1-c1ccccc1 3193789 JTPDNFWWTNWXAI-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)c3cccc(C(F)(F)F)c3)c2C(N)=O)C1 3200874 AKSIGKCAWLPHAB-VIFPVBQESA-N 382.407 4.243 0 40 GIAB COc1ccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc23)N(C)C)cc1 3411824 LPXXLDUTBILXBZ-JOCHJYFZSA-N 399.498 4.415 0 40 GIAB CCCNC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3506367 FXYDYSJZOZVTFN-UHFFFAOYSA-N 378.567 4.054 0 40 GIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N(C)C(=O)Cc2cccs2)cc1 3615210 LAFHEUGQYREGRN-NRFANRHFSA-N 394.496 4.138 0 40 GIAB CC1(C)C[C@@H]([C@@H](CCNC(=O)c2ccccc2C(=O)O)c2ccccc2)CCO1 4027721 KPPXEWKTJDJEAL-OALUTQOASA-N 395.499 4.494 0 40 GIAB biogenic Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1 4375178 IVGPQFARXWDLRT-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB CCCn1c(NC(=O)c2cc(OC)ccc2Br)nc2ccccc21 4900184 LDYJHIXTECJVJP-UHFFFAOYSA-N 388.265 4.470 0 40 GIAB COc1ccccc1-n1c(CNc2cccc(C)c2C)nnc1SCC(C)=O 4923116 ONDHRUKORMFFGE-UHFFFAOYSA-N 396.516 4.186 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cccs3)=NN12 5093145 DKOOXMZRSVJDEJ-KRWDZBQOSA-N 383.517 4.112 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCc1ccc(F)cc1 5147340 OZZXGSBLOFVORR-UHFFFAOYSA-N 383.423 4.200 0 40 GIAB O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1cccc2ccccc12 5250652 LBBBLPPBYCFHLE-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(C)cc2C)C1=O 5305663 WZNRHUUOMVJOOX-HSZRJFAPSA-N 396.462 4.263 0 40 GIAB COc1ccc(-c2nonc2NC(=O)Cc2cccc3ccccc23)cc1OC 5421269 OBYIIKZOESUIAU-UHFFFAOYSA-N 389.411 4.088 0 40 GIAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)Cc1ccccc1 5891255 HRAYLWHZLIBLLK-CQSZACIVSA-N 386.908 4.060 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)C1 6163805 OVJJQLQBQUGJQL-CQSZACIVSA-N 389.908 4.075 0 40 GIAB NC(=O)c1ccc(NC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 6510796 FRGYFIUTPKANSX-UHFFFAOYSA-N 389.480 4.417 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)[C@@H]1C 6586406 ZBEWIFJBLAYOSZ-WHSLLNHNSA-N 383.463 4.376 0 40 GIAB CCCCn1nnnc1NCc1ccc(OCc2cccs2)c(OCC)c1 7262161 RWOIOPYTCFOZDI-UHFFFAOYSA-N 387.509 4.125 0 40 GIAB CN(C)[C@@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 7598290 NUWOHQGIFKAKRO-QHCPKHFHSA-N 376.475 4.454 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccn1 8024625 BHOFQSOGPJGBEO-CQSZACIVSA-N 379.847 4.478 0 40 GIAB COc1ccc(C)cc1-n1c(SCc2nnc(C)o2)nnc1-c1cccs1 8089449 QLMDCWYJZQUWSH-UHFFFAOYSA-N 399.501 4.297 0 40 GIAB Cc1cccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCC2)c1C 8415105 AVAZNKSRELPNGO-UHFFFAOYSA-N 378.472 4.346 0 40 GIAB COc1cccc(NC(=O)N(Cc2ccccc2)c2nnc3n2CCCCC3)c1 8494718 ATIMPLNKIHYDRL-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCC[C@@H]1c1nnc2ccccn12 8745449 VDSFRBWSVNNFLN-HXUWFJFHSA-N 382.467 4.225 0 40 GIAB CC(C)Nc1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)s1 8852289 VKMBHDZZWSLBFK-ZDUSSCGKSA-N 390.578 4.207 0 40 GIAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 8869532 PSRKKGWFIKWMNB-NRFANRHFSA-N 391.467 4.416 0 40 GIAB CCC[C@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 8946402 UUUFTTMWBVHJMH-LJQANCHMSA-N 376.378 4.453 0 40 GIAB NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)CCCSc1ccccc1 9117740 DTHSHCNKNZWTNA-UHFFFAOYSA-N 397.544 4.287 0 40 GIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 9226162 HGCYGHXKVHLHFK-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CC(C)Sc1cccc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)c1 9817349 JRUHWEKADCGNBS-UHFFFAOYSA-N 397.456 4.147 0 40 GIAB Cc1cc2nc(CCC(=O)N3CCC(OCc4ccccc4)CC3)[nH]c2cc1C 12206080 OMZGKKVRWLIOON-UHFFFAOYSA-N 391.515 4.320 0 40 GIAB COc1cc(C(C)=O)ccc1Oc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 12389054 LRLOURCAQHFAAB-UHFFFAOYSA-N 394.818 4.448 0 40 GIAB Cc1ccc2[nH]c(SCc3cc(=O)[nH]c4sc(C(=O)O)c(C)c34)nc2c1 12550849 YYHDRGBROJPKPX-UHFFFAOYSA-N 385.470 4.073 0 40 GIAB CCc1ccc(-c2nc(CC(=O)Nc3ccccc3C(=O)OC)cs2)cc1 12795328 RLAHOWNAHRLCIT-UHFFFAOYSA-N 380.469 4.340 0 40 GIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4cccs4)cc3)nn2)n1 13009860 BXUJUAJFJYNEBP-UHFFFAOYSA-N 390.472 4.337 0 40 GIAB Cc1cccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1C 14411493 DEKPDBYXUNSILK-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1 14793562 PNXIGYYEEQGMLG-UHFFFAOYSA-N 384.476 4.359 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccc(Br)cc1F 14849249 UUBFYIYWMRDTGG-LBPRGKRZSA-N 391.240 4.118 0 40 GIAB COC(=O)c1ccc(OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1 15565810 ZFZHKLLDXVMQQR-UHFFFAOYSA-N 392.407 4.280 0 40 GIAB COc1cccc(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1 16960500 KECACDMKDIJKPE-UHFFFAOYSA-N 386.459 4.168 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccn2)C1 19591319 OLAIVQSHVPMANF-SANMLTNESA-N 399.538 4.320 0 40 GIAB Cc1nn(C)cc1CN1CCO[C@@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19692586 CZCONXRCYHXJAL-OAQYLSRUSA-N 382.895 4.017 0 40 GIAB COc1ccccc1-c1ccccc1CN1CCC2(CC=CCN(C)C2=O)CC1 19742583 APLGSXOIHPTLOD-UHFFFAOYSA-N 390.527 4.363 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 20236857 LIPVTWOENCUFSI-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB O=C1Nc2cccc(Cl)c2[C@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20744684 GBWFMOXBTNLLOR-LJQANCHMSA-N 399.237 4.409 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)cc1 22907016 YNQBCFSCRJLKMV-FQEVSTJZSA-N 380.875 4.462 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Cl)[C@@H]1Cc2cc(Cl)ccc2O1 23054859 MXPLHBQKZDYNBF-KRWDZBQOSA-N 388.254 4.180 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)N(C)Cc3ccc4c(c3)OCO4)o2)cc1 23751371 MTIVTMSHJFRDCH-UHFFFAOYSA-N 393.439 4.275 0 40 GIAB CN(C)[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1cccs1 23881794 PDNNXZTXODEYBV-QGZVFWFLSA-N 378.497 4.405 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)cc1 24092483 RUDVSDSRBVAKPD-UHFFFAOYSA-N 393.874 4.365 0 40 GIAB COc1ccc(NC(=O)CCCNC(=O)C(C)(C)C)cc1Cc1ccccc1 24973507 OSXIQNSLWIFICF-UHFFFAOYSA-N 382.504 4.167 0 40 GIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)N2Cc3ccccc3C2=N)cc1 26507220 KWBHSTYBIYNUDM-QFIPXVFZSA-N 386.451 4.469 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ncccc3C)cc2)c1 27649800 LJCBVAODPARTOR-UHFFFAOYSA-N 396.468 4.027 0 40 GIAB CCn1cc(Cl)c(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)n1 28237250 VHLAKUZDFHFDTQ-UHFFFAOYSA-N 379.851 4.207 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NC(=O)c2ccco2)cc1 32098220 SLSNCJLONAFXFU-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB Cc1ccccc1CNC(=O)COc1ccc(-c2nc(-c3ccccc3)no2)cc1 32578953 CRIZKJJBIHGTJM-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB CCCCOc1ccc(-c2nc(NC(=O)COc3ccccc3C)no2)cc1 32624181 LMCQBRSKAFOXQK-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)N[C@H]1CCSc2ccccc21 32731449 KFCUFWMZFYOQLB-KRWDZBQOSA-N 399.516 4.457 0 40 GIAB CCc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCCC4)cc3)ccc12 32865493 JHAHUVWURZKFMC-UHFFFAOYSA-N 377.440 4.170 0 40 GIAB O=C(/C=C/c1cccc2ccccc12)NC[C@@H](c1cccs1)N1CCOCC1 32895840 FHSHPUCODZQPRR-ZJVMWOEPSA-N 392.524 4.104 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)CCc3ccccc3)n2)cc1 35730393 SDVDMCJNYDCSBA-IBGZPJMESA-N 377.444 4.042 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2ccc(Br)cc2)cc1 36366047 JRKPTVGNWOGOMM-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1nc(-c2cccc(Cl)c2)cs1 40089236 WYEHWIZQJNJTST-UHFFFAOYSA-N 386.860 4.416 0 40 GIAB COCc1cccc(NC(=O)Cn2c(C)c(Br)c3ccccc32)c1 40150380 JYBZJJLGPWENQQ-UHFFFAOYSA-N 387.277 4.497 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C(C)(C)C)cc2Cl)C[C@H]1C(=O)O 42783134 MBGQAMBJZQCCJQ-ZFWWWQNUSA-N 397.899 4.479 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)ccc1Cl 44846170 PFKDNKKGQBPWLR-LLVKDONJSA-N 379.865 4.255 0 40 GIAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c(C)c1 46058012 UXBWURKDCZUEQS-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB O=C(Nc1ccc2ccccc2n1)c1occc1CS(=O)(=O)c1ccccc1 48251482 RGXDFQJAEAEGMY-UHFFFAOYSA-N 392.436 4.054 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc1O 49545022 GXTBJMJFWFVPKG-OAHLLOKOSA-N 383.835 4.423 0 40 GIAB CN(C)c1nc2sc(C(=O)N[C@@H](c3ccccc3)c3ccccn3)cc2s1 53327144 QLZYNFKFUDJBEM-KRWDZBQOSA-N 394.525 4.338 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@H](c1ccccc1)C(C)C 57473965 GTNSKFBAZNNUQA-QFIPXVFZSA-N 376.504 4.415 0 40 GIAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)C2(c3ccccc3)CCC2)C1 58307646 RGPSNVJBDQZFKI-GOSISDBHSA-N 384.907 4.165 0 40 GIAB CC(C)c1cccc(NC(=O)NCc2cccc(NC(=O)[C@H]3CCCO3)c2)c1 67560166 WIOWRVBLBIVJDW-HXUWFJFHSA-N 381.476 4.249 0 40 GIAB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1 71898646 ABPKSFBJLDOIMQ-UHFFFAOYSA-N 382.489 4.105 0 40 GIAB O=C(CNC(=O)Nc1ccccc1-c1cccs1)Nc1ccc(F)c(F)c1 72280741 LPYISXYDQJTZNW-UHFFFAOYSA-N 387.411 4.454 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc(-c2ccccc2F)c[nH]1)Nc1ccc(Cl)cn1 72305174 MCXWUWINKPTKME-QGZVFWFLSA-N 399.857 4.040 0 40 GIAB Cc1cc(-c2snnc2[C@H]2CCCN(Cc3cc(F)cc(F)c3)C2)on1 72396699 VIWUYVKAHVTTJY-ZDUSSCGKSA-N 376.432 4.159 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)Cc1cc(Br)cc2cccnc12 78724197 VCNZEPQZQTWLAC-UHFFFAOYSA-N 385.261 4.358 0 40 GIAB CC[C@@]1(C)CCCN(C(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)C1 78947298 ZTDZLLHENIKBCT-FQEVSTJZSA-N 388.537 4.045 0 40 GIAB Cn1cc(C(=O)C[C@H]2CCCN2C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1 89755145 DBVIMXCSIIYPRX-QGZVFWFLSA-N 397.475 4.165 0 40 GIAB Cc1cc(OCC(=O)O)ccc1NC(=O)c1sc(-c2ccsc2)nc1C 95425243 VFDHJWMFMYWZRT-UHFFFAOYSA-N 388.470 4.204 0 40 GIAB O=C(CNc1cc(F)c(F)cc1Br)Nc1ccc(F)cc1F 95430544 BLEFQMNSJXXJDJ-UHFFFAOYSA-N 377.135 4.056 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 95482350 VOKULLKQYXZRSN-SFHVURJKSA-N 379.460 4.169 0 40 GIAB CCc1nn(C)cc1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 95983263 CLQMHWLKASPALB-UHFFFAOYSA-N 392.431 4.268 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21 96053035 WEMGSZPFDJBKNG-GOSISDBHSA-N 397.588 4.423 0 40 GIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccccc2F)N1Cc1ccco1 100957254 DMWKCTYPPKGTNM-NRFANRHFSA-N 389.386 4.260 0 40 GIAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Oc1ccc2oc3ccccc3c2c1 102392110 AODZJAWIRNEHON-CALCHBBNSA-N 391.423 4.057 0 40 GIAB CCSc1ccccc1C(=O)NCCn1ccn2nc(-c3cccs3)cc12 206752435 AWXSWXUZJUCFBC-UHFFFAOYSA-N 396.541 4.406 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)Nc3c(F)cccc3F)o2)c(OC)c1 224868265 ZLOOSZYCBGLDRN-UHFFFAOYSA-N 388.370 4.208 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCCCCC2)cc1 225008550 LVINLDZQLKKSQD-UHFFFAOYSA-N 393.531 4.152 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)COc3ccccc3C)cc2)n1 225291932 YZSLWQRUAIYQDN-SFHVURJKSA-N 377.488 4.054 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC 225369619 KMPZYDSFTAWTBE-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)NC1CCCCCC1 225817747 SARQHLSFSCNKTE-UHFFFAOYSA-N 392.297 4.271 0 40 GIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(C)C)S(C)(=O)=O 243721490 POTQMVAGNWYDEP-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cc(Br)ccc1O 408840888 CUZKNHTZZYGLGC-MDWZMJQESA-N 378.609 4.153 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002988 QMYGIQFKMVXKDH-UHFFFAOYSA-N 389.492 4.375 0 40 GIAB COc1cccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)c1 409108617 XFDJDAHFVRUBCT-ZUEVXXBESA-N 398.425 4.220 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CC34CCCC4)n2)s1 530857641 PJNOJNLISBAJSU-ZDUSSCGKSA-N 375.519 4.027 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3C[C@@H]3Cc3ccccc3)c12 607573942 FGUVNYWDXCJNNV-FPOVZHCZSA-N 396.494 4.305 0 40 GIAB C[C@H](NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1)c1nc(C(C)(C)C)no1 623956295 ZPQAKCIDYBKYFO-JSGCOSHPSA-N 392.450 4.296 0 40 GIAB Cc1cc(=NC(=O)N2CCC[C@@H](c3ccc(F)c(F)c3)C2)[nH]n1[C@H](C)C1CC1 626494808 YDKXOGVECRFZGY-RHSMWYFYSA-N 388.462 4.274 0 40 GIAB CO[C@H](c1nc(-c2cc(Br)c3ccccc3c2)no1)[C@H]1CCOC1 664892962 SGNSWORZSGXFHX-LRDDRELGSA-N 389.249 4.376 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 646439 URDAEZOLEWVBBG-GOSISDBHSA-N 379.851 4.168 0 40 GIAB CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1 870532 AHXYHSZRKIFPJS-UHFFFAOYSA-N 378.501 4.037 0 40 GIAB O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)NC1CCCCC1 1354158 YGNAEKDMWGIHFJ-UHFFFAOYSA-N 377.847 4.143 0 40 GIAB COc1ccc2cc(CN(C(=O)c3ccc(C)cc3)C3CCCC3)c(=O)[nH]c2c1 1366618 ALINTEVLJROSTH-UHFFFAOYSA-N 390.483 4.430 0 40 GIAB O=C(c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)N1CCCCC1 2741551 ADWFLGAJIWRAAF-UHFFFAOYSA-N 384.435 4.267 0 40 GIAB O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc2c(c1)OCO2 2961375 RAFYCLYEJZUBJK-UHFFFAOYSA-N 375.409 4.339 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)cc1 3481641 GASOAKCNFSGLRT-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2Br)c(Cl)c1 3506985 HDXRLEGZLDNGEF-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=S)Nc1ccccc1)c1ccc(F)cc1 4857336 LPDJMVFPJDTLRJ-IHWFROFDSA-N 397.519 4.338 0 40 GIAB COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 5002284 HWSZNNZFFMQRBD-VOTSOKGWSA-O 389.475 4.016 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 5259202 YHZZZLPZJJZBIJ-UHFFFAOYSA-N 376.435 4.064 0 40 GIAB Cc1ccc([S@@](=O)c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)cc1 5496804 IGQMMEKBLNTIMZ-VWLOTQADSA-N 382.325 4.474 0 40 GIAB CC(=O)[C@@]1(c2ccccc2)N(C(=O)c2ccccc2)[C@@]1(C)C(=O)c1ccccc1 5712681 VLXVKEBXCMSSFW-NPGWBMRXSA-N 383.447 4.269 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 6108922 WYGHSFDWHJXKOO-UHFFFAOYSA-N 398.557 4.500 0 40 GIAB Cc1cc([C@H]2NN=C(c3ccccc3)S2)c(C)n1-c1cccc(C(=O)O)c1 6275732 VNADTYCVZOJDSP-FQEVSTJZSA-N 377.469 4.489 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC2CCCCC2)s1 6586683 WZJKPMUIXGPIDV-CYBMUJFWSA-N 388.562 4.353 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)c1 8168608 POEYQPXHOGQZJD-UHFFFAOYSA-N 399.537 4.384 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)C1CCCCC1 8230487 DLYGNKGSEGOKFQ-HNNXBMFYSA-N 384.549 4.416 0 40 GIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O 9738721 UZBJIXQSPVVVNW-SFHVURJKSA-N 380.341 4.202 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(F)ccc1Br 10287939 RYOACPOZZLZBTJ-UHFFFAOYSA-N 379.254 4.470 0 40 GIAB O=C(CNc1ccccc1SC(F)F)Nc1ccc(N2CCCC2=O)cc1 11715368 GRBRPKNCYVWGIA-UHFFFAOYSA-N 391.443 4.179 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(CC)cc2)cc1 12062734 DLCBUTPFXHQWHR-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCS[C@@H]2CCc3ccccc3N=C2O)cc1 12321681 CWDDPLZAHGZCRI-LJQANCHMSA-N 397.500 4.310 0 40 GIAB Cc1ccccc1-c1cc(C[C@]2(C(=O)O)CCCN(C(=O)C3CCCC3)C2)on1 12366470 JATLCZTVBWLXNW-HSZRJFAPSA-N 396.487 4.076 0 40 GIAB O=C(CN1CCc2ccccc21)N1N=C(/C=C/c2ccco2)C[C@H]1c1ccco1 12765989 VGVNWGLZSBADFN-GLCJEOIMSA-N 387.439 4.278 0 40 GIAB COC(=O)C[C@H](NC(=O)c1sc(-c2cccs2)nc1C)c1ccccc1 12877785 FMSFMQJSCAQDCK-AWEZNQCLSA-N 386.498 4.214 0 40 GIAB COc1cc(CSc2nnc(-c3ccc[nH]3)o2)c(OC)cc1Br 12904689 VOFRIWKZKOYNMT-UHFFFAOYSA-N 396.266 4.137 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)Nc1ccccc1N1CCCC1=O 12976880 AATMNPSVNXWJIX-UHFFFAOYSA-N 383.498 4.180 0 40 GIAB CCOC(=O)c1ccoc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 14242778 OBVTXCHDNPWMTE-UHFFFAOYSA-N 398.415 4.082 0 40 GIAB O=C(NC1CCCCCCC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 15080948 GBKULDSIRBEWEJ-KRWDZBQOSA-N 376.928 4.421 0 40 GIAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(I)cc2)cc1 15501964 KUNZLLFYTMGNKX-UHFFFAOYSA-N 393.224 4.201 0 40 GIAB c1ccc(Cc2noc([C@@H]3Cc4[nH]cnc4CN3CC3CCCCC3)n2)cc1 15675668 DPVGAFHNBPBJNU-FQEVSTJZSA-N 377.492 4.063 0 40 GIAB biogenic,in-vitro CC(C)c1ncc(-n2nnnc2-c2ccccc2)c(-c2ccc(F)cc2F)n1 16576011 ZCJHABWRBUWFLR-UHFFFAOYSA-N 378.386 4.188 0 40 GIAB C[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1CCCCCC1 16751084 WKYWSQCYVVYKGE-MRXNPFEDSA-N 384.476 4.276 0 40 GIAB CNc1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2cccnc2)n1 19592206 INMPBUZTAKQRAO-SFHVURJKSA-N 377.467 4.099 0 40 GIAB Cn1c(CCC(=O)Nc2nc(-c3ccccn3)cs2)nc2cc(Cl)ccc21 19663188 OCRGDRRKIKNEBQ-UHFFFAOYSA-N 397.891 4.317 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(C)c2C)CC1 20038460 KGZZEOFQCCNMIS-NRFANRHFSA-N 386.923 4.463 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(Br)o1 20139785 VWBWFUHRJBFVEU-UHFFFAOYSA-N 392.205 4.055 0 40 GIAB O[C@H](CSc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 20385191 OJJXVDUENSWNSZ-SFHVURJKSA-N 397.371 4.269 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc2nc(NC(=O)CC)sc2c1 21595846 CUWOYVHLEXNGNA-UHFFFAOYSA-N 378.523 4.038 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccsc1)N1CCCC1 22766956 WTUMZCIYHAPMHF-INIZCTEOSA-N 379.913 4.369 0 40 GIAB O=C(OCc1noc(-c2ccco2)n1)c1ccc(NC(=O)c2cccs2)cc1 24047177 KPFNIZQQLQWMFN-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB Cc1cccc([C@@H](CC(=O)Nc2ccccc2N2CCCCCC2)NC(N)=O)c1 24473883 RGHFZFFHVHJCCO-HXUWFJFHSA-N 394.519 4.114 0 40 GIAB CC[C@H](OC(=O)c1oc2ccccc2c1COC)C(=O)Nc1ccc(F)cc1 24983564 UHEDAPBCUQLMIR-KRWDZBQOSA-N 385.391 4.292 0 40 GIAB CCSc1nnc(NC(=O)c2cc3cccc(Br)c3o2)s1 31675609 JGTFOZDTVPCJIJ-UHFFFAOYSA-N 384.280 4.411 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3cc4c(cc3Cl)OCCO4)c12 32582651 CSTHXUFHJOCTMK-UHFFFAOYSA-N 385.807 4.086 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCc1ccc(F)cc1 32793724 SLNDOUGILDPEOO-UHFFFAOYSA-N 382.298 4.180 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2cccc3c4c([nH]c23)CCCC4)c1C 32795388 FZXSGCGAKMJOAD-UHFFFAOYSA-N 389.499 4.374 0 40 GIAB Cc1cccc(OCC[S@@](=O)Cc2nc(-c3ccccc3Cl)no2)c1 32801118 RLHRSFJMCKAZJC-VWLOTQADSA-N 376.865 4.026 0 40 GIAB O=C(NCc1ccc2c(c1)OCCO2)c1cc(-c2ccco2)nc2ccccc12 32971852 IHFZOJGWDCDLCT-UHFFFAOYSA-N 386.407 4.196 0 40 GIAB c1csc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)c1 33021973 BKWQUGSAITZXKG-UHFFFAOYSA-N 396.453 4.276 0 40 GIAB CC(C)COc1ccc([C@H]2CC(O)=Nc3nc(N4CCOCC4)sc32)cc1 36357928 BURUNLHHKZMDMY-MRXNPFEDSA-N 387.505 4.138 0 40 GIAB COC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)c1 40074813 YYAXCWXXNWALGA-JLHYYAGUSA-N 388.423 4.099 0 40 GIAB CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1OC(F)(F)F 40104281 QEGKJKLOVFCXDK-UHFFFAOYSA-N 381.398 4.181 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(OC)ccc2OC)c1 40288449 MEJAIQCPTRVBNN-INIZCTEOSA-N 379.416 4.022 0 40 GIAB O=C(/C=C\c1ccc(Br)o1)N(Cc1ccco1)Cc1ccco1 48533831 AAOCUYLCUNDBFJ-VURMDHGXSA-N 376.206 4.470 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)c1c[nH]c2ccccc12 49027883 WAKNIRVLLSGLRU-UHFFFAOYSA-N 395.462 4.450 0 40 GIAB CCOc1cccc2cc(C(=O)Nc3nnc(-c4sc(C)nc4C)o3)oc12 49029358 VYEBSRQNSGQGAZ-UHFFFAOYSA-N 384.417 4.207 0 40 GIAB CC[C@H](NC(=O)[C@@H]1CSc2ccccc2O1)c1ccccc1OC(F)F 60272862 JDWPQMYCICLRNU-BBRMVZONSA-N 379.428 4.409 0 40 GIAB O=C1C[C@@H](c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3ccccc3Cl)cc21 64959058 JTXITAVSZZQXQC-AWEZNQCLSA-N 392.842 4.193 0 40 GIAB COc1ccc(-c2nc3c4ccccc4n(Cc4ccc(C)cc4)c(=O)n3n2)cc1 65534301 NOZCSQYZZYUKHG-UHFFFAOYSA-N 396.450 4.077 0 40 GIAB O=C(O)c1ccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1 65543252 SJBHRZQISUTKMK-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB CC(C)CN1CCC(NC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1 65550107 HDWNQEBAZYMWST-UHFFFAOYSA-N 388.943 4.009 0 40 GIAB COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)cc1F 67296401 VJLYDJPFKPIZST-LVWGJNHUSA-N 389.386 4.460 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)NCc2nc3ccccc3n2C(C)C)c1 72288874 OJHYCOJAZMUBAH-UHFFFAOYSA-N 393.491 4.077 0 40 GIAB COc1ccc(-c2cc(CC3(NCc4ccccc4Cl)COC3)no2)cc1 72321949 ISALXQSRPUIZGG-UHFFFAOYSA-N 384.863 4.105 0 40 GIAB biogenic,in-vitro COc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4ccncc4)C3)n2)c1 72349172 JIDKILUIBZZNML-HXUWFJFHSA-N 387.483 4.096 0 40 GIAB CCOc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1Br 73634385 FYBDHCUPEQYJDJ-UHFFFAOYSA-N 393.188 4.033 0 40 GIAB CN(C)c1cccc(C(=O)N[C@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200376 XTFJTKPOVZZQTC-ICSRJNTNSA-N 399.466 4.181 0 40 GIAB O=C(Nc1cc(C2CCOCC2)[nH]n1)c1cccc(OCc2ccccc2)c1 78933769 DFABVKYHWAPDOF-UHFFFAOYSA-N 377.444 4.135 0 40 GIAB FC(F)(F)c1ccccc1[C@@H]1CCCCC[C@H]1Nc1ccc2nnnn2n1 95458759 UHXZPXVBRSVJJH-DZGCQCFKSA-N 376.386 4.067 0 40 GIAB O=C(c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1)N1CCCCO1 96037826 YHXDZXMWJXYGGI-UHFFFAOYSA-N 393.374 4.457 0 40 GIAB O=C(c1cccc(Oc2ccccn2)c1)N1CCN(c2ccccc2Cl)CC1 96382934 HNGYTBLYTHQLKT-UHFFFAOYSA-N 393.874 4.490 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2c(C)nn(C(C)C)c2C)cc1 100727353 PKPJQOKMKHPCAR-PMACEKPBSA-N 383.536 4.104 0 40 GIAB COc1ccc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)cc1 107100932 OXJMALWSDIGCLY-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB C[C@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(Sc2ccc(Cl)cc2)o1 108392358 XPAAYKNJEAYROX-ZFWWWQNUSA-N 376.909 4.393 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@@H]2C1 136534743 LINYSQGWXMWDCB-AZUAARDMSA-N 388.467 4.401 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219600074 XNOXWLWXTFSSCR-IBGZPJMESA-N 379.460 4.169 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 222922589 XULWCXBVVCPVRR-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 223607108 XRRXRDPCEBXPJJ-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)C1 224333170 OFCDHKIKRKQCEY-QGZVFWFLSA-N 386.923 4.381 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c(Cl)c1Cl 224614461 CVXUBYRYYPYYQJ-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB COC(=O)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 247812691 DKVCGRDGJJVTFO-CJBVTVNNSA-N 377.440 4.468 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC[C@H](C)C1 260814472 IWICYXUBRAQMIB-SFYKDHMMSA-N 388.552 4.474 0 40 GIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408702202 LJTXRPYPAKKEGP-UHFFFAOYSA-N 396.468 4.493 0 40 GIAB CC(=O)Nc1cccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)C(C)C)c1 585105721 HGAJLCWQWTZCHD-UHFFFAOYSA-N 392.499 4.363 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCc2[nH]nc(-c3cccc(F)c3)c2CC1 585110395 PDGMDSJPOBXAHW-UHFFFAOYSA-N 399.853 4.119 0 40 GIAB COc1ccc([C@H]2SCC(=O)N2CCOc2ccccc2Cl)cc1OC 783893 ZOYYASKHJFMFCE-LJQANCHMSA-N 393.892 4.010 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 944948 XKMFGEJKZIDKNV-ZDUSSCGKSA-N 386.517 4.113 0 40 GIAB CC[C@@H](C)OC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 957123 GDIBCSBFCHVHJH-CQSZACIVSA-N 398.411 4.314 0 40 GIAB O=C(COc1ccc(F)cc1F)NCc1c2c(nc3ccccc13)CCCC2 1426316 SVVOWMBIRYZGRE-UHFFFAOYSA-N 382.410 4.087 0 40 GIAB CCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4 2254679 PHDMJFNYOHCJEA-UHFFFAOYSA-N 396.541 4.145 0 40 GIAB CCCSc1nc(NCCN(C)C)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2417139 FOBHOWINECOLRX-IBGZPJMESA-N 394.610 4.408 0 40 GIAB CCn1c(S[C@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1ccccc1 2625611 IKFYWONMYMMIBU-MRXNPFEDSA-N 384.549 4.452 0 40 GIAB CSc1nnc2c(n1)O[C@H](c1ccccc1OC(F)F)Nc1ccccc1-2 3187762 FHAQSLYHHKKLPX-OAHLLOKOSA-N 388.399 4.365 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1ccccc1 3332802 OKXBHJAVUAFHAI-UHFFFAOYSA-N 398.812 4.389 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 3571023 RFKGXIIOPNTZPP-LBPRGKRZSA-N 397.302 4.470 0 40 GIAB Cc1sc2c(c1C)C(=O)N[C@@H](c1ccc(OC(=O)/C=C/c3ccco3)cc1)N2 4501934 QWGOGXZRKZEBDC-JBVUFVISSA-N 394.452 4.431 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)c1ccc[nH]1 4547477 DPBOWLYLWUKIAP-UHFFFAOYSA-N 395.871 4.342 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)c2)c1C 4593102 TUISNXSOMPQHHD-GQSCTRQFSA-N 388.467 4.091 0 40 GIAB C[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccc(-n2ccnc2)cc1 4626088 JHLPBFOWDHHRBC-ZDUSSCGKSA-N 393.830 4.123 0 40 GIAB O[C@@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccncc2)cs1 4916246 FUIKLHKXWWGMNL-BLLLJJGKSA-N 382.411 4.212 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)NC(c1ccccc1)c1ccccc1 5243475 QXCMXYIANIMXOE-UHFFFAOYSA-N 383.451 4.400 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)n2)cc1C 5401850 OECADOZMQCNABY-UHFFFAOYSA-N 375.472 4.289 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3C4)sc2C)cc1C 5795202 FNQWMDABSHLIMV-WTTBNOFXSA-N 384.501 4.421 0 40 GIAB COC(=O)[C@@H](Oc1ccc2c3c(c(=O)oc2c1C)CCCC3)c1ccccc1 6183987 PBXVTFXUHQNMHA-NRFANRHFSA-N 378.424 4.273 0 40 GIAB Cc1ccc(C(=O)Nc2ncc(I)cc2C)cc1Cl 6574624 KCUVDTXWROSSMD-UHFFFAOYSA-N 386.620 4.209 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccnn2C2CCCC2)cc1 6609820 FKYDAPJQGVSPTK-UHFFFAOYSA-N 394.475 4.363 0 40 GIAB COc1ccc(-c2nnc(SCCOc3ccccc3F)o2)cc1OC 6647590 BFRIGSJSUPBANF-UHFFFAOYSA-N 376.409 4.064 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2cccs2)cc1 6679336 HRSVYKNZVOISHP-SJKOYZFVSA-N 385.514 4.414 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccccc2Br)cc1 6767578 GAUNSTMRNLFAAT-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1nc2ccc(Cl)cc2s1 6861188 XYJIBVICGAWMGK-UHFFFAOYSA-N 391.905 4.150 0 40 GIAB O=C(CSc1nnc(-c2ccco2)o1)N[C@H](c1ccccc1)c1cccs1 7328601 FYWARWWQTDHXSU-QGZVFWFLSA-N 397.481 4.389 0 40 GIAB O=C(COc1cc(Cl)cc(Cl)c1)Nc1ccc(N2CCCC2=O)cc1 7504518 XOEGOEMBKQNOAE-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB C[C@@H](NC(=O)CSc1ccc2c(c1)CCC2)c1ccc(-n2ccnc2)cc1 8013632 UFBDTKSQTFZJQE-MRXNPFEDSA-N 377.513 4.331 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1 8113860 JBBSGDQXCUYJCM-UHFFFAOYSA-N 390.439 4.355 0 40 GIAB O=C(/C=C/c1cccc(F)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8162965 LKQSPGKZROLGSN-QPJJXVBHSA-N 394.368 4.333 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NC(=O)c2cccs2)c1 8427766 MIBMBQYFSDAIKU-UHFFFAOYSA-N 394.452 4.001 0 40 GIAB Cc1c(N)c(Br)cc(Br)c1-c1nc2ncccc2o1 8702050 JSBVLIFEARAJLX-UHFFFAOYSA-N 383.043 4.305 0 40 GIAB O=C1C[C@@H](c2nc(-c3ccc(Br)cc3)no2)CN1c1ccccc1 9320866 IDHOMBLLZGAAGM-CYBMUJFWSA-N 384.233 4.020 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)c(OC)c1 9549932 UXGMBKBMBGWKFP-XLIONFOSSA-N 387.863 4.024 0 40 GIAB CCOC(=O)c1oc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2c1C 9659862 DMKBTVDVQYRFOA-UHFFFAOYSA-N 383.400 4.187 0 40 GIAB biogenic CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O 9752170 ZOODLGHTEQMSTQ-UHFFFAOYSA-N 397.431 4.033 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1C 9912698 LYCMCSVVZDROMQ-UHFFFAOYSA-N 387.435 4.445 0 40 GIAB Cc1cccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3ccccc32)c1 10338787 KEARTZBNLZKCJJ-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10362378 IZWOFUBWNFFYLS-UHFFFAOYSA-N 379.504 4.063 0 40 GIAB CC(C)C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1nc2ccccc2[nH]1 10960349 SJDMTLHXGFLSSC-FQEVSTJZSA-N 390.487 4.207 0 40 GIAB C[C@@H](NC(=O)[C@@H](c1ccccc1)C1CCCCC1)c1nc(-c2cccnc2)n[nH]1 12114740 RKSZLFSJGIKTHJ-UZLBHIALSA-N 389.503 4.408 0 40 GIAB Cc1csc(NC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)n1 12321103 XAVWOQWFTYLTOZ-UHFFFAOYSA-N 386.473 4.137 0 40 GIAB Cn1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)n1 12444424 RCTNOFNQARHKGP-UHFFFAOYSA-N 384.411 4.155 0 40 GIAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)c2ccc(CC)cc2)s1)C1CC1 12768532 QULHMWBQSTZAKF-GFCCVEGCSA-N 389.546 4.369 0 40 GIAB Cc1cc(OCCCC(=O)OCc2noc(-c3ccco3)n2)ccc1Cl 12775409 AILSOQIDAWAJPH-UHFFFAOYSA-N 376.796 4.194 0 40 GIAB O=C(NCCSc1ccc(Br)cc1)c1cc2ccccc2[nH]1 12791866 YRPCUUKUIFXWJX-UHFFFAOYSA-N 375.291 4.453 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1Cl 12804794 IVHCQOAGOUXNDM-MDZDMXLPSA-N 396.918 4.217 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1sc(-c2cccs2)nc1C)c1ccccc1 12877790 FMSFMQJSCAQDCK-CQSZACIVSA-N 386.498 4.214 0 40 GIAB Cc1ccc([C@H](NC(=O)CNC(=O)Nc2ccccc2)c2ccccc2)cc1C 12908722 GJYWQTMQMHHPAE-HSZRJFAPSA-N 387.483 4.331 0 40 GIAB C[C@@H]1c2ccsc2CCN1C(=O)c1cnc2c(cnn2Cc2ccccc2)c1 12933428 QEPDMRRHFOTXAT-OAHLLOKOSA-N 388.496 4.301 0 40 GIAB CN(C)[C@H](CNC(=O)CCc1ncc(-c2ccccc2)o1)c1ccccc1Cl 13010417 NNQBHJDQYVFCLY-LJQANCHMSA-N 397.906 4.347 0 40 GIAB CSCc1c(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)oc2ccccc12 13017094 MAFHNOACTFJRGA-LLVKDONJSA-N 382.441 4.268 0 40 GIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)COc1ccccc1-c1ccccc1 14067889 OLNYAXFTECDCIT-LJQANCHMSA-N 389.451 4.031 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2ccccc21)c1ccccc1 14737629 XKFQBMXMPHKIFT-QGZVFWFLSA-N 398.466 4.166 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@@H]4CCCC[C@@H]4C)cc3C2=O)c1 15662305 VSNMZAVYYYATJD-MGPUTAFESA-N 390.483 4.413 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cccc(C)c2C)N2CCC(C)CC2)o1 15860316 BXHSGYVZFMSNEB-HXUWFJFHSA-N 384.520 4.173 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1ccc(OCc2cscn2)cc1 16112934 WULGATNVJJDFSX-UHFFFAOYSA-N 386.448 4.012 0 40 GIAB COc1ccc(Nc2c(C(=O)N3CCOCC3)cnc3ccccc23)cc1Cl 16840155 IESGVIDAPLOBDT-UHFFFAOYSA-N 397.862 4.113 0 40 GIAB C[C@@H]1CCCN(c2ccc3cccc(OCC(=O)NCc4ccccc4)c3n2)C1 17245521 MFFFBWHVJWQJNA-GOSISDBHSA-N 389.499 4.166 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@H](C)O2)C(=O)c1ccc2c(c1)C[C@H](C)O2 19498161 SWECQDXMSSQVGG-IRXDYDNUSA-N 395.499 4.012 0 40 GIAB CCc1oc2ccccc2c1CN1CCC([C@H](NC(C)=O)c2ccccn2)CC1 19521355 VMRMIDRFIAAJJH-DEOSSOPVSA-N 391.515 4.480 0 40 GIAB COc1ccc2c(c1)c(C[C@@H](C)NC(=O)Cc1cccc3cccnc13)cn2C 19716230 KTHJYGRYNKIVQB-MRXNPFEDSA-N 387.483 4.025 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)C1=Cc2cc(Cl)ccc2OC=C1 19809844 OTXFPXKJLPXWAU-UHFFFAOYSA-N 382.847 4.105 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)o3)n2)C1 22293945 PTRKPFOZBJQFFK-QWRGUYRKSA-N 398.326 4.229 0 40 GIAB CCc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2-n2cccc2)cc1 22570416 GTOUKSAJQCDYGT-UHFFFAOYSA-N 396.494 4.424 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 33624077 DGUBCJLFSXDPEL-UHFFFAOYSA-N 381.497 4.395 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)c1 35597358 CRHMIKOXUHGLPZ-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB Cc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 36620754 SLEJCIJUDPDYRT-CYBMUJFWSA-N 386.336 4.345 0 40 GIAB CCCn1cc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c(=O)c2ccccc21 38487791 WCNQPPLKUSSFPL-UHFFFAOYSA-N 391.427 4.146 0 40 GIAB C[C@@H](Sc1ccc(C(=O)N2CCCC2)cn1)C(=O)c1c[nH]c2ccccc12 39553272 DXHVVIREJFDZQO-CQSZACIVSA-N 379.485 4.162 0 40 GIAB CN(C)C(=O)COc1cccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1 46432828 AGKZOFUUDAYMPJ-UHFFFAOYSA-N 398.846 4.319 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N(c2ccccc2)C(C)C)cc1OC 48324370 HMXGKMUDGQDCRK-HXUWFJFHSA-N 382.504 4.282 0 40 GIAB COc1ccccc1-c1csc(-c2nnn(-c3ccc(C)c(F)c3)c2N)n1 49001831 OXUXIPDCQBSTMC-UHFFFAOYSA-N 381.436 4.096 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)o2)s1 49029295 LPDTWMOVZBPHKX-UHFFFAOYSA-N 392.868 4.259 0 40 GIAB CC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)Nc1ccc(F)cc1Cl 51316235 XDSKUQUHWNXOJU-UHFFFAOYSA-N 390.842 4.141 0 40 GIAB COc1ccc(NC(=O)CN[C@H](c2ccccc2)c2ccc(C)cc2)c(OC)c1 57363679 KAPCKASUPGZWIU-XMMPIXPASA-N 390.483 4.330 0 40 GIAB Cc1cccc(N(C)C(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)c1 57528206 OTUOAYMJJFHZAF-UHFFFAOYSA-N 395.890 4.152 0 40 GIAB COc1ccc(NC(=O)c2csc3c2CCCC3)cc1N1CCCCC1=O 58065313 YXFGYYOCXLZNTD-UHFFFAOYSA-N 384.501 4.405 0 40 GIAB CCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1cccc(N2CCCC2)c1 58310055 FNGHMJPZNQPXTA-OAQYLSRUSA-N 379.504 4.132 0 40 GIAB Cc1nc(C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cs1 58433605 BLNZYVZQNRCVLC-KRWDZBQOSA-N 380.448 4.112 0 40 GIAB O=C1NC(=O)c2cc(NC(=O)N3CCC[C@H]3c3cccc4ccccc34)ccc21 65826113 MYYHEOKLEMAQHS-FQEVSTJZSA-N 385.423 4.092 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1ccc(Cl)s1 70932100 RZJBEHWCXMSEBW-UHFFFAOYSA-N 375.881 4.189 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)c[nH]c12)Nc1ccc(F)cc1 71769098 PFJRKMWIMMIXQU-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)Nc1ccn(C)n1 79022752 HPYKGFMVTHNMIZ-UHFFFAOYSA-N 385.265 4.169 0 40 GIAB CC(C)c1cccc(NC(=O)NC[C@H]2CC(=O)N(CCc3ccccc3)C2)c1 79101057 DHWQJMNSVBBVRE-LJQANCHMSA-N 379.504 4.023 0 40 GIAB O=C1NCCCN1C1CCN(Cc2cc(Cl)ccc2OC2CCCC2)CC1 93669307 MXFMWYKTXVTXOL-UHFFFAOYSA-N 391.943 4.041 0 40 GIAB Cc1ccc(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)c(O)c1 95418172 XKVOHYXKMWLAQL-UHFFFAOYSA-N 386.810 4.395 0 40 GIAB COc1cc(/C=C/C(=O)Nc2cc(C)cc(CN(C)C)c2)ccc1OC(F)F 95443748 VVCKHJWQSRNLDX-SOFGYWHQSA-N 390.430 4.319 0 40 GIAB CC[C@@H](C)Oc1cc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)ccn1 95942975 DMWKHVSYJZBOGG-HIFRSBDPSA-N 388.468 4.381 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccco3)CC2)c2ccccc21)NC1CCC1 96052739 KSAWVFJFLNCKQG-GOSISDBHSA-N 378.516 4.360 0 40 GIAB Cn1cc([C@H](O)CNC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc21 96096468 CIQJGNIVPWANGH-OAQYLSRUSA-N 398.462 4.266 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1cccc(Br)c1 96118166 JQQXVTABSJLCSQ-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB O=C(NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1Br 100423416 GLMCDAQNMFUABE-ROUUACIJSA-N 399.332 4.375 0 40 GIAB Cc1cccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2cccc(F)c2)C3)c1 100426222 BKYJTPJJZCOJLQ-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB Cc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 100932606 XFERTZLUVAJQIR-OAHLLOKOSA-N 376.275 4.182 0 40 GIAB COc1ccc(N2C(=O)/C(=C\Nc3ccc(O)cc3)c3ccccc3C2=O)cc1 102256278 BBSQNLFICJPGKU-STZFKDTASA-N 386.407 4.041 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1OCC 222833557 KBJIBNJIAMKGSJ-UHFFFAOYSA-N 379.456 4.332 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)C2CCN(Cc3ccccc3C)CC2)c1 224094381 AQQVCNASEJCBEI-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC[C@@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(OC)c(C)c1 225400078 DBUKHYVRYTVXTO-HXUWFJFHSA-N 380.488 4.007 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 225726945 JNWRIHCYUUOHAJ-MBYKIRNVSA-N 380.513 4.132 0 40 GIAB Nc1nc(-c2ccccc2)c2n1N(Cc1ccccc1)CN(Cc1ccccc1)C2 226074301 YTPHFXYAYWSWEK-UHFFFAOYSA-N 395.510 4.244 0 40 GIAB COc1ccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 257329288 XJEXXKQYYQGWBW-IBGZPJMESA-N 387.483 4.480 0 40 GIAB CCSc1nnc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)s1 260816695 ZFXZJVASVYCHLG-ZDUSSCGKSA-N 376.551 4.134 0 40 GIAB COc1ccc(C(=O)Sc2nnc(-c3ccccc3Cl)o2)c(OC)c1 408585123 AMUPBCJCTOZRLT-UHFFFAOYSA-N 376.821 4.340 0 40 GIAB CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 408626455 HJZIADFPLQEUTK-UHFFFAOYSA-N 382.272 4.079 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1 408666958 ARKVRRURWPLUCE-OZOXKJRCSA-N 388.467 4.257 0 40 GIAB O=C(NCc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2cccs2)s1 585147834 AXSYNFNNOODGFR-AWEZNQCLSA-N 376.478 4.149 0 40 GIAB Cc1cnc(Nc2cccc([C@@H]3CCCN(Cc4cn(C)nc4C)C3)n2)s1 585262597 HJNFRZPKPLNCTC-MRXNPFEDSA-N 382.537 4.012 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3ccnn3C)cs2)cc1 585295123 MMWYLJQHZUHHOR-LJQANCHMSA-N 395.532 4.028 0 40 GIAB COCCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576209 RKYLRCZQVYKOEM-UHFFFAOYSA-N 384.476 4.192 0 40 GIAB O=C(N[C@@H](c1ccccc1F)C1CCCC1)c1ccc(Cn2cncn2)cc1 674839023 LOEIOZBVDYVUAA-OAQYLSRUSA-N 378.451 4.127 0 40 GIAB Cc1ccc(-c2nn(CC(=O)N[C@H](C)c3ccccc3)c(=O)c3ccccc23)cc1 794499 ZYFQRLKKAYZJIL-GOSISDBHSA-N 397.478 4.249 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CNc2ccc(Cl)cc2)o1 897300 NEOJGYUOWQSXKY-CHWSQXEVSA-N 394.928 4.217 0 40 GIAB CN(c1ccccc1)[C@@H]1SC(=O)N(c2ccc(Br)cc2)C1=O 969779 AVLDLMAMJBBDJA-OAHLLOKOSA-N 377.263 4.111 0 40 GIAB CC(C)c1nc2oc3c(NC[C@@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2365278 TXHQHIIXPXBACY-ZDUSSCGKSA-N 396.491 4.337 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(CCCOC(C)C)C3=O 2410998 HNEPXEMBZXUVBL-NRFANRHFSA-N 391.467 4.462 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1Cl 2450311 JWVMEYHIWHRIGM-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB Clc1cc(Br)c(I)c(Br)c1 2545236 WFVPWFNVEFAMRM-UHFFFAOYSA-N 396.247 4.470 0 40 GIAB CCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1 2556685 NLKZJPKBXYLOAU-FQEVSTJZSA-N 399.487 4.265 0 40 GIAB CC[C@@H](c1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1)N(C)C 3548026 LLTLQRVUHWQXOZ-IBGZPJMESA-N 394.544 4.314 0 40 GIAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CC(C)C)CC2=O)c1 4033555 NYJFVPOZRFQBJW-MRXNPFEDSA-N 393.487 4.230 0 40 GIAB COc1ccc(CCN(C)CC(=O)c2c(C)[nH]c3cc(C)ccc23)cc1OC 4042841 JGWRJDJPQXJSPB-UHFFFAOYSA-N 380.488 4.159 0 40 GIAB biogenic COc1ccc(-n2nc3c(c2NC(=O)c2ccc(C)c(C)c2)CSC3)cc1 4077286 WWMKDEPNPZBFRN-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB CCc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 4178105 QZUYXMRBAYSLEL-IBGZPJMESA-N 386.517 4.098 0 40 GIAB CCOc1ccc(NC(=S)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 4225425 CGRZWFNHQSFYMT-UHFFFAOYSA-N 395.528 4.073 0 40 GIAB Cc1cccc(CC(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)c1 4585517 KDXFWUJQIOFRTH-UHFFFAOYSA-N 383.451 4.184 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)C(C)(C)C)ccc32)cc1 5375206 PMGHEHDOQLOLTN-UHFFFAOYSA-N 386.517 4.121 0 40 GIAB CCCn1c(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)nc2ccccc21 5827542 DFUBREXZPVPLEO-FQEVSTJZSA-N 392.503 4.148 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1nccn1-c1ccc(C)cc1C 6081083 BEOAFTNRRAZTIM-UHFFFAOYSA-N 379.485 4.423 0 40 GIAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)cc1Cl 6657575 RJLMTMSLRGJWHV-UHFFFAOYSA-N 390.270 4.281 0 40 GIAB Cc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 6781206 PZYMGKXUTZCURU-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1 7780993 PIPCMNAALGMEGP-CQSZACIVSA-N 385.851 4.091 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 7882244 FYILYQUIGFJKKS-NSHDSACASA-N 382.769 4.350 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1 8378281 XGOGNIPULKOKSR-QHCPKHFHSA-N 384.479 4.155 0 40 GIAB COc1ccc(Cc2nn3c(CSc4ccccc4)nnc3s2)cc1OC 8393179 LRUZCXLBIYYNKG-UHFFFAOYSA-N 398.513 4.086 0 40 GIAB Cc1cccn2c(NC(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc12 8394575 ORFSICBGADWHEQ-UHFFFAOYSA-N 385.423 4.333 0 40 GIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl 8515523 MPXGSFQFDQABSN-KRWDZBQOSA-N 385.920 4.403 0 40 GIAB O=C1c2ccccc2N[C@@]2(C(=O)Nc3ccccc32)N1Cc1ccc(Cl)cc1 8704942 KIVFYHBENOGZSJ-JOCHJYFZSA-N 389.842 4.213 0 40 GIAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8726307 GNHGHQQJEIYMIO-MGPUTAFESA-N 376.456 4.347 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCCC1 8844631 MRLNNTWMAXTDRL-UHFFFAOYSA-N 388.876 4.428 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 8876786 LPAACICAVFQMCQ-UHFFFAOYSA-N 386.430 4.346 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCc3cccc(OC(C)C)c3)CC2)cc1 9062596 IZFFDLYPNQXFAU-UHFFFAOYSA-N 380.532 4.311 0 40 GIAB Cc1cc(Br)c2oc(=O)c(C(=O)Nc3ccccc3F)cc2c1 9239369 QRFKYZSPYQOWHT-UHFFFAOYSA-N 376.181 4.255 0 40 GIAB COc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1 9422218 PLRACDPVSCGWMI-JOCHJYFZSA-N 388.423 4.191 0 40 GIAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1cc(F)cc(F)c1 10516401 YDDLITSTYKBOKS-KRWDZBQOSA-N 383.416 4.233 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cc(Cl)cc(Cl)c1 11129043 UKAAHAMKWYTABV-LLVKDONJSA-N 378.259 4.169 0 40 GIAB C[C@H](Nc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2)c1ccccn1 12088787 FDCXYOPMSZJKBT-HNNXBMFYSA-N 377.492 4.070 0 40 GIAB CCOc1cc(Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nc(C)n1 12225375 REJMJSBFYZLMPZ-UHFFFAOYSA-N 378.432 4.188 0 40 GIAB CC1CCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1 12291355 CHNVTNYQFGUAAP-HSZRJFAPSA-N 396.506 4.184 0 40 GIAB O=C(COc1ccc(Nc2ccccc2)cc1)NCc1cnn(-c2ccccc2)c1 12517097 KQQNJCIOKDBUDL-UHFFFAOYSA-N 398.466 4.311 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N(C)Cc2c(F)cccc2Cl)cc1 12620565 YBMIYMASQMDLFA-UHFFFAOYSA-N 380.872 4.188 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2F)o1 12812851 NVXBAEDBWXNQFG-UHFFFAOYSA-N 386.810 4.450 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)NC4CC4)c(N)c3c(C(F)(F)F)c2C1 12858019 RUJZYBIIHWGHLD-MRVPVSSYSA-N 383.439 4.304 0 40 GIAB CC1(C)Cc2nc3oc4c(=O)n(Cc5ccccc5Cl)cnc4c3cc2CO1 13207172 JYFYOUYLEZVDQL-UHFFFAOYSA-N 395.846 4.091 0 40 GIAB COc1ccc(CNC(=O)C(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)cc1 13624603 CKNVRWWSKWXTGI-UHFFFAOYSA-N 399.450 4.098 0 40 GIAB Cc1cc2c(cc1CN(Cc1ccncc1)C1CC(C)(C)NC(C)(C)C1)OCO2 13992730 OPDIOFNMINXHHX-UHFFFAOYSA-N 395.547 4.430 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 14048700 MIENOFXPTHCKJF-PXNSSMCTSA-N 380.469 4.060 0 40 GIAB CCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1cccs1)C3 14607802 XHHQZXCUAMGRJK-ZDUSSCGKSA-N 392.459 4.467 0 40 GIAB O=C(OCC(=O)c1ccc(Cl)s1)c1cccc(OCc2cscn2)c1 17737856 XSVTXQAZFYKSRN-UHFFFAOYSA-N 393.873 4.477 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)c1C 18241280 KLMSBLRMXHJLCE-OALUTQOASA-N 376.456 4.235 0 40 GIAB NC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)C2CCCC2)C1 19331536 XEEIKQVCMSPPRQ-HSZRJFAPSA-N 396.556 4.242 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)c2cccnc2C)cc1OC 19582971 PLDQHPZOMUYTMV-GPHNJDIKSA-N 380.488 4.109 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Br)cc1Cl 21181152 XGIKWFNHHUSIFN-LLVKDONJSA-N 398.684 4.367 0 40 GIAB COc1ccc(-n2cc(C(=O)OCc3ccccc3)c3ccccc3c2=O)cc1 21359915 USKCEIMPKUMODN-UHFFFAOYSA-N 385.419 4.356 0 40 GIAB biogenic Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccccc3O)[C@@H]2c2cccs2)cc1 21444037 DEWSYIJNHZYYCJ-HRAATJIYSA-N 392.480 4.495 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(Cc2ccccc2)CC1 22773287 DTKHTJQCLLDDIE-WOJBJXKFSA-N 379.548 4.345 0 40 GIAB COc1ccc(OC)c(Nc2nc(CC(=O)N3CCc4ccccc43)cs2)c1 23236404 DIYKTPFROHJEDA-UHFFFAOYSA-N 395.484 4.036 0 40 GIAB Cc1cccc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCCC2)c1 27663736 CYERVMCCWLARET-OAQYLSRUSA-N 386.923 4.371 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)C1(c2cccc(F)c2)CCCC1 29563031 GWARKKHBYJYENJ-UHFFFAOYSA-N 380.507 4.418 0 40 GIAB CCC[C@@H](C)N(C)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 30270051 MUZMYGSRQOFRMN-QGZVFWFLSA-N 384.520 4.030 0 40 GIAB Cc1sc2nc(NC[C@@H]3CCCO3)n3nc(Cc4ccccc4)nc3c2c1C 32092170 KSSGIIXADLUTMT-INIZCTEOSA-N 393.516 4.138 0 40 GIAB NC(=O)Nc1ccc(C(=O)Nc2ccccc2OCCc2ccccc2)cc1 40091098 AASDGWIVUXFZGL-UHFFFAOYSA-N 375.428 4.051 0 40 GIAB COc1ccccc1Nc1nc2nccc(-c3ccc(SC)cc3)c2c(=O)[nH]1 40373036 CGBLDFBZBQMPIC-UHFFFAOYSA-N 390.468 4.459 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)Nc2nc(C)c(-c3ccccc3)s2)cc1 43631336 QEIRMQSMBKVAIE-UHFFFAOYSA-N 394.500 4.142 0 40 GIAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(C)cc2)CC1)c1ccc(OC)cc1 44936285 MTGNATQVGDHZHX-HSZRJFAPSA-N 380.532 4.483 0 40 GIAB C[C@H](NC(=O)c1ccc2c(O)[nH]c(=S)nc2c1)c1ccc(OC(F)F)cc1 47078362 DWTPEMULRCYNDC-VIFPVBQESA-N 391.399 4.090 0 40 GIAB Cc1nc(NC(=O)c2cccnc2N2CCCCC2)sc1-c1ccccn1 48341148 ODYNHLHHHNOUPP-UHFFFAOYSA-N 379.489 4.151 0 40 GIAB CCCCc1nc(C)c(C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)s1 48374040 RXEUOGKXMMJSIR-UHFFFAOYSA-N 391.581 4.095 0 40 GIAB O=C(Nc1cnn(C[C@@H]2CCCO2)c1)Nc1ccccc1Cc1ccccc1 54355172 VIPONVXDCBKXTH-FQEVSTJZSA-N 376.460 4.297 0 40 GIAB COc1cc(C(=O)Nc2cc(Cl)ccc2N2CCSCC2)ccc1C 65589593 GAYHYIUXSNFBPZ-UHFFFAOYSA-N 376.909 4.463 0 40 GIAB Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 67258312 UZYPMWWRZWSYEV-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)C1 70461369 FASMMZTXWDLJRC-VIFPVBQESA-N 391.210 4.239 0 40 GIAB CCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1cccc(C)c1 72330842 QNJIXILKMWCOBH-UHFFFAOYSA-N 396.270 4.277 0 40 GIAB Cc1nc([C@@H]2CCCN(c3ccc(Cl)cc3)C2)ncc1C(=O)N1CCCCC1 72346323 YHGIZXGVXGJAKV-QGZVFWFLSA-N 398.938 4.449 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1 72358924 XJVJSTZOYMAFJE-GOSISDBHSA-N 393.437 4.371 0 40 GIAB COC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1 73740441 OCGRDHUAEGFHHF-UHFFFAOYSA-N 395.221 4.355 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(N4CCCCCC4)nc3)sc2c1 89467109 UVPQNOYNFJYUST-UHFFFAOYSA-N 382.489 4.333 0 40 GIAB Cc1nc2ccc(S(=O)(=O)Oc3ccc(Oc4ccccn4)cc3)cc2o1 95945736 QFYDRVHMFQDICO-UHFFFAOYSA-N 382.397 4.091 0 40 GIAB CC(C)NC(=O)c1nn(-c2ccccc2)cc1/C=C/c1nnc(-c2ccccc2)o1 96306015 HMBZTNBTGQNTAV-BUHFOSPRSA-N 399.454 4.231 0 40 GIAB Cc1ccnc(SCc2cc(=O)n3nc(C)c(-c4cccc(Cl)c4)c3[nH]2)n1 100071945 RMHHGCYDPOTVJA-UHFFFAOYSA-N 397.891 4.042 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222426193 VSSRBNYZMZSEIO-IBGZPJMESA-N 394.559 4.388 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 222964963 VABGVHGJCYHPFY-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223267049 PEBJLRRUMAYLFO-LJQANCHMSA-N 398.522 4.400 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224183297 WFLGYWREJCONOH-NRFANRHFSA-N 398.572 4.421 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224422669 DAGJIFJXLGZBOR-HXUWFJFHSA-N 384.495 4.090 0 40 GIAB CCN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224625552 JSCUXVMJHMUVDR-UHFFFAOYSA-N 396.242 4.495 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2 224690907 GILTVILCWANLOK-IETOAOCLSA-N 380.513 4.132 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSC(C)(C)C 224706109 NMTQDHVJDZNJOE-JXAWBTAJSA-N 386.517 4.007 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 225541773 UDLARSXKURGCFB-UHFFFAOYSA-N 379.894 4.276 0 40 GIAB Cc1cccc(-c2noc(CNC(=S)Nc3cccc(OC(C)C)c3)n2)c1 225815311 ICJRVOVTUXSWGV-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB Cc1cc(NC(=S)NC2(c3ccncc3)CCCC2)ccc1N1CCCC1=O 225869646 LJCGHCHJLRLCJW-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB Cc1cc([C@@H]2CCCCN2C(=O)c2ncccc2C)nc(-c2c(C)noc2C)n1 257236315 HBOJSCAXSZUOKX-SFHVURJKSA-N 391.475 4.128 0 40 GIAB CC1CCC(NC(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3N2)CC1 257307573 SZGXCJMNAHCWKV-GHLAOAAPSA-N 395.547 4.059 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 260814523 KGBOAEKYMOGINX-SFYKDHMMSA-N 390.568 4.433 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](c2ccsc2)c2cccs2)cc1F 390827097 TZRMZOKXMXSXGC-KRWDZBQOSA-N 397.518 4.415 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1 408628440 TXDVGADGZAHGCR-UHFFFAOYSA-N 388.798 4.494 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408998332 LKHNSBAMVDKFPA-UIFIKXQLSA-N 380.488 4.081 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)c(C)c3)o2)NC1=S 409129064 QPGGFKPUMPODEQ-ZROIWOOFSA-N 391.290 4.095 0 40 GIAB CSC1=N[C](SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)SN1 409416294 FAPNPCRWFIQXRC-UHFFFAOYSA-N 395.580 4.208 0 40 GIAB O=C(O)COc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1 537371764 SDKCFAACGUGEKL-UHFFFAOYSA-N 389.451 4.035 0 40 GIAB COc1cccc(CCC(=O)N2CCCc3c(NC(C)=O)ccc(C)c32)c1F 585083702 TVJYTXDPKUPERF-UHFFFAOYSA-N 384.451 4.013 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](c2ccsc2)n2nc(C)cc2C)CC1 618256341 RDOBVLBZXSZLGS-IBGZPJMESA-N 395.528 4.007 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O 802650 ZRONGYGNCHSBHS-OAQYLSRUSA-N 376.412 4.181 0 40 GIAB CC[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Cl)cc1 815662 YXAQXQPPYHPYME-HNNXBMFYSA-N 387.896 4.040 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)NC1CCCCC1 1377978 YHMKWKOAPQUDCA-WOJBJXKFSA-N 383.536 4.153 0 40 GIAB Cc1cccc2[nH]c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc3c12 2413687 LGPBMTDCQHBNNB-UHFFFAOYSA-N 377.879 4.400 0 40 GIAB COc1cc(NC(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)cc(OC)c1OC 2465897 XRBJNXCMRTYYAF-GFCCVEGCSA-N 388.464 4.104 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 2668416 HWVMWOPBPDNVCK-UHFFFAOYSA-N 389.473 4.073 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)c1 2786781 JRFBZRVLQFHBJL-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc1 4065708 SAEUBIWWOKBJEO-FQEVSTJZSA-N 386.492 4.369 0 40 GIAB CSc1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 4073735 NSHCNXGVXDQJDQ-NRFANRHFSA-N 377.469 4.130 0 40 GIAB biogenic O=C(c1cccc(Br)c1)N1CCN=C1SCc1cccc(F)c1 4119878 OZYVAJNUGRJSMA-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB CC(C)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1 4325800 GWHKQRKKMTUNMV-UHFFFAOYSA-N 393.468 4.325 0 40 GIAB Cc1cccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c1C 4479223 HVTCDDYVWXVUGV-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 4681504 FGXDCXHBPMVMHE-UHFFFAOYSA-N 379.787 4.477 0 40 GIAB CC(C)c1ccccc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 4932828 HGKIHDDTBGPLMH-UHFFFAOYSA-N 389.381 4.121 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(F)c(Cl)c1 4934901 JQLHTKGEZUASBS-UHFFFAOYSA-N 377.828 4.184 0 40 GIAB CN(C)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 4936753 HISGGYWTAWSFLR-UHFFFAOYSA-N 381.545 4.278 0 40 GIAB COc1ccccc1C1=NN(c2nc3ccccc3s2)[C@](O)(C(F)(F)F)C1 4942648 GKNIHJPLAOSQNY-QGZVFWFLSA-N 393.390 4.170 0 40 GIAB Cc1cc(OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3 4986080 OYGUJLIEXIRPHU-BXWFABGCSA-N 397.515 4.300 0 40 GIAB COc1ccc(-c2nc3nc4ccccc4nc3n2CCCOC(C)C)cc1 5215911 YCIFNYHGIJXFKQ-UHFFFAOYSA-N 376.460 4.470 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cccc(Cl)c2)NC(=S)N1 5753770 CKJOVVFPZCMSDA-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CC(C)(C)C1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 6271309 NHRFHOWONSCJRU-UHFFFAOYSA-N 392.565 4.262 0 40 GIAB O=C1CN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c2ccccc2N1 6346167 SJNGXVDTGKFYRX-UHFFFAOYSA-N 392.842 4.371 0 40 GIAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1O[C@H](C)CC 6420097 PWMOCXABKJIPKX-GNUZOCDUSA-N 394.496 4.033 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cccc(F)c3)sc2n1 7604254 VSERQANPXQXATP-UHFFFAOYSA-N 388.493 4.405 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCc1cc(Cl)c2c(c1)OCCCO2 7923119 YUOGUHAMPFANBE-UHFFFAOYSA-N 397.858 4.350 0 40 GIAB O=C(NCCSCc1ccccc1F)c1ccc(N2CCCCC2=O)cc1 8369037 ISRQBSDMBQMZSB-UHFFFAOYSA-N 386.492 4.006 0 40 GIAB Cc1ccc(CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)cc1 8372386 SYXMFHVLPUKWNV-WOJGMQOQSA-N 377.421 4.338 0 40 GIAB CC(=O)N1[C@@H](C(=O)OCc2ccc(C(C)(C)C)cc2)CS[C@@H]1c1ccco1 8477660 VIMMJWOMMJYZNN-IEBWSBKVSA-N 387.501 4.283 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O 8481159 TVJFTHRMLMHWEN-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB Cc1ccccc1-c1noc(-c2cccnc2N2CCN(c3ccccc3)CC2)n1 8586946 HXWMWMNJWZCPAZ-UHFFFAOYSA-N 397.482 4.434 0 40 GIAB Nc1c(Br)cc(NC(=O)c2cccs2)cc1Br 8702080 ZHHZJXVNSCRNKP-UHFFFAOYSA-N 376.073 4.108 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@H](c2ccccc2)c2ccncc2)cc1 9156183 SURMNPMXDXBWIC-JOCHJYFZSA-N 391.496 4.038 0 40 GIAB Cc1cc(C(=O)Cn2c(=O)oc3ccccc32)c(C)n1CCc1ccc(F)cc1 9452030 SWIUDSGJWQZJSA-UHFFFAOYSA-N 392.430 4.278 0 40 GIAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)cc1 9925977 ICZQMIPFJNDGKR-HSZRJFAPSA-N 391.492 4.318 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1nc2ccccc2s1)c1ccc[nH]1 10610904 KEDUCZZBSBHPJP-UHFFFAOYSA-N 376.437 4.255 0 40 GIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccccc3F)c12 11250086 CKAFJCKFCOOXCC-UHFFFAOYSA-N 379.366 4.406 0 40 GIAB O=C(Nc1nccs1)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1 11694437 XOYRAVITQMHNLC-UHFFFAOYSA-N 394.431 4.299 0 40 GIAB O=C(Nc1ccnn1Cc1cccs1)c1cc(=O)c2cc(Cl)ccc2o1 12322316 GHUSBAFLBQGXCM-UHFFFAOYSA-N 385.832 4.005 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1cccc(F)c1 12507734 QCDNIFIPUZNASI-SFHVURJKSA-N 392.261 4.314 0 40 GIAB O=C(CCC(=O)c1cccs1)NCCC(=O)Nc1ccc(Cl)c(Cl)c1 12735595 ALWYHKHLYHSKFG-UHFFFAOYSA-N 399.299 4.163 0 40 GIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@H](C)c2ccccc2)cc1 12779267 RSVGSKHMHQMBMV-OAHLLOKOSA-N 396.516 4.226 0 40 GIAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCc2sccc2[C@@H]1c1ccccc1 12799077 DDPGIXXDJJXCCK-NRFANRHFSA-N 388.492 4.191 0 40 GIAB O=C(NC1CC1)c1ccc(CN(C(=O)[C@@H]2CCCc3ccccc32)C2CC2)cc1 12922330 CRHDZXGKPRAXAT-HSZRJFAPSA-N 388.511 4.190 0 40 GIAB COc1ccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccccc2)cc1 13564317 ZFHPVCSWPGJOQE-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB COc1cc(CNC2CCN(C(C)C)CC2)ccc1OCc1csc(C)n1 14112006 OLGYCPQKABKRTD-UHFFFAOYSA-N 389.565 4.002 0 40 GIAB Cn1cc(CN2CCC[C@@H](OCc3cccnc3)C2)c(-c2cccc(Cl)c2)n1 15068473 XLGOWSSFDCHHSE-OAQYLSRUSA-N 396.922 4.317 0 40 GIAB Cc1cccc(N2CCN(C(=O)Cc3scnc3-c3cccs3)CC2)c1C 15840281 OAUJACJCLNVMOG-UHFFFAOYSA-N 397.569 4.380 0 40 GIAB O=[N+]([O-])/C(Br)=C(C(=C\c1ccccc1)/[N+](=O)[O-])\c1ccccc1 16952545 AMJSDWFVTLSWMP-LPVXAABHSA-N 375.178 4.345 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)OCc1nc2ccccc2s1 17258593 SSAOPYAIHNNZDO-UHFFFAOYSA-N 389.860 4.397 0 40 GIAB CC(C)OCCCNc1ncc(-c2ccc(Cl)cc2)c(-c2nccn2C)n1 19450419 KHSPMGNDPFLEDG-UHFFFAOYSA-N 385.899 4.425 0 40 GIAB CN1CCN(C(=O)C2CCCC2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19589598 VQMODHUCRKEWPJ-QFIPXVFZSA-N 390.527 4.003 0 40 GIAB Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4c3OCO4)C2)c1 19772145 STJJMRGHVVVTAJ-SFHVURJKSA-N 375.472 4.493 0 40 GIAB Cc1cccc(-n2c3c(c(=O)[nH]c2=S)CN([C@H](C)c2ccccc2)CN3)c1 20417657 SWPBHYHIRYDOPO-OAHLLOKOSA-N 378.501 4.150 0 40 GIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSCc2ccccc2)c2ccccc2N1 21327136 GGTWBYIHERUNMN-MRXNPFEDSA-N 394.418 4.226 0 40 GIAB COc1cc(C(=O)NCC2(c3ccc(F)cc3)CCCC2)cc(OC)c1OC 21693943 MKAWTOFPRANJDZ-UHFFFAOYSA-N 387.451 4.093 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 22510368 QXKGAKMTXYIGPN-KRWDZBQOSA-N 385.467 4.418 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)o1 25701868 QTMSTTONIAAACF-SNAWJCMRSA-N 399.800 4.017 0 40 GIAB C[C@@H](OC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1cccc(Cl)c1Cl 25786616 PXQXSEVKKIMLRJ-SECBINFHSA-N 378.215 4.054 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 30546276 FSXYMNYUNIQGAE-OAQYLSRUSA-N 379.504 4.070 0 40 GIAB CCC(C)(C)NCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1 32513542 ZTTZRMJOMGHNTE-OAQYLSRUSA-N 379.504 4.151 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 35312992 MCHCCGBFTUWPJE-KRWDZBQOSA-N 381.451 4.197 0 40 GIAB O=C(O)[C@@H](Oc1ccc(Br)cc1Br)c1ccccc1 36961420 MNRRQLBRSIPGNL-ZDUSSCGKSA-N 386.039 4.416 0 40 GIAB in-vitro COc1ccc(Br)cc1CN(C)C[C@@H](O)c1ccc(Cl)cc1 40050384 CIGFKSCNCLHAHT-MRXNPFEDSA-N 384.701 4.277 0 40 GIAB Cc1cnc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)s1 40073546 YKTNGSVTHGDCAA-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl 48263891 OPWKEGKUMRPFPF-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB CC(C)c1nccn1Cc1cccc(NC(=O)c2cncc(Br)c2)c1 54011215 RYTRCOJIUGIUKK-UHFFFAOYSA-N 399.292 4.465 0 40 GIAB C[C@@H](CC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)c1ccc(C(F)(F)F)cc1 57396917 ORCUEEHNUFZHSM-LIRRHRJNSA-N 392.421 4.145 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)s1 58378108 RAPGIPGNNDEGHX-KUHUBIRLSA-N 380.469 4.209 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)C1(c2cccc(Br)c2)CC1 58417559 ZEQMFTAFFLLJQS-INIZCTEOSA-N 399.332 4.123 0 40 GIAB C[C@@H](NC(=O)c1cccs1)C(=O)N1CC=C(c2cccc3ccccc23)CC1 69034462 IMEUPVUQSVEWAB-MRXNPFEDSA-N 390.508 4.336 0 40 GIAB CCN(Cc1cccs1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1 72083393 JWTVUDZXGQDCSD-HNNXBMFYSA-N 393.940 4.221 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2CC(C)C)cc1 72191788 NFQSFYIJBFJYBI-UHFFFAOYSA-N 387.534 4.097 0 40 GIAB CC(C)CNC(=O)N1CCC[C@H](CC(=O)N2CCCc3cc(Cl)ccc32)C1 72294626 PUDGESQINCELKT-MRXNPFEDSA-N 391.943 4.087 0 40 GIAB Cc1cc2nc([C@@H]3CCCCN3C(=O)CCc3c(C)n[nH]c3C)[nH]c2cc1C 72389460 WCJQEAQCHQRFFB-FQEVSTJZSA-N 379.508 4.206 0 40 GIAB CCCOc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1OCCC 72414203 SAIIIFGLAGWZTG-MRXNPFEDSA-N 389.517 4.404 0 40 GIAB O=C(Nc1ccccc1F)N1CC(Oc2nc3c(Cl)cccc3s2)C1 77101043 KWVAGXZBTWRKPZ-UHFFFAOYSA-N 377.828 4.384 0 40 GIAB O=C(c1cc(Cl)ccc1Cl)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 77197770 DOBHPCWJDUCGBU-QMMMGPOBSA-N 394.180 4.415 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4C)cc3)cc2)n1 79026639 BLIIYJJHNKGILO-GOSISDBHSA-N 399.498 4.474 0 40 GIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 95474683 JTMNIWXGLVVASZ-INIZCTEOSA-N 379.287 4.217 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCCNc2ncccn2)c2ccccc12 95477108 FTWBSXKDYOOGSI-FQEVSTJZSA-N 390.487 4.194 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)CCSc3ccc(Cl)cc3)n2)cc1 95481674 PBUMOQXAYZPLHO-UHFFFAOYSA-N 387.892 4.497 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1[C@@H](C)CCC[C@H]1C 103323594 MIBIKXUYGWYOPH-XHSDSOJGSA-N 384.549 4.415 0 40 GIAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1O 137849933 DTEURNFLCFXMBC-GSAAVPCESA-N 375.515 4.193 0 40 GIAB Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1N1CCCCS1(=O)=O 222565385 OYCBPPGZOWSCPZ-UHFFFAOYSA-N 394.496 4.331 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1 223791193 ZBZLZIXLSYIBRS-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1 223838730 PNOMUCFMTPCWBK-PMACEKPBSA-N 378.501 4.294 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)C(C)C 224266805 IBTOBWXSZHZROV-UHFFFAOYSA-N 398.937 4.457 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224422793 BRIQYWFBNMUFLI-OAQYLSRUSA-N 398.522 4.480 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224740017 XQIYZCPJEYQVPI-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCOC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccc2ccccc2c1 225052507 XLQHCIVNDACOFA-UHFFFAOYSA-N 397.496 4.161 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 225527735 GNVUDGXEYLLUAH-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB COC(=O)[C@H](C)COc1ccc(Oc2nnc(-c3cccc(F)c3)s2)cc1 255187337 CVCHKKLUSWCAFA-GFCCVEGCSA-N 388.420 4.324 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 257202626 AMRGKPLOYMSXCR-UHFFFAOYSA-N 389.525 4.408 0 40 GIAB COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(Cl)c4)OCC[C@@]31C2 257262467 LLMFPYPALZKGFK-XUKPVSMISA-N 391.939 4.375 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 299856360 BOWCRFQTJJGHST-KRWDZBQOSA-N 393.516 4.313 0 40 GIAB Fc1ccc(CN2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1 306144248 ZAJFGTBDBMNVMO-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)NCC23CC(CO2)C3)c1C 528985655 VKHVSURJTIHAFK-UHFFFAOYSA-N 395.290 4.096 0 40 GIAB COc1ccc(-c2nc(C)c([C@@H](C)N[C@@H]3CCc4nc(C)ncc4C3)s2)cc1 531691004 TWJIEEMYTKKARS-FZKQIMNGSA-N 394.544 4.434 0 40 GIAB O=C(C[C@H]1CCCS(=O)(=O)C1)Nc1ccc(-c2cc3ccccc3o2)cc1 570346618 OHFOFJZVOALUHU-OAHLLOKOSA-N 383.469 4.253 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(NC(=O)N2Cc3ccc(OC)cc3C2)c(C)c1 585090824 PGDSMLOHHNMVBJ-HNNXBMFYSA-N 381.476 4.080 0 40 GIAB CO[C@H](c1nc(-c2cc(Br)c3ccccc3c2)no1)[C@@H]1CCOC1 664892964 SGNSWORZSGXFHX-WBMJQRKESA-N 389.249 4.376 0 40 GIAB COc1cc(C(F)(F)F)ncc1NC(=O)[C@@H](C)c1cn(C)c2ccccc12 682988042 RULZASYRVUSXQH-NSHDSACASA-N 377.366 4.343 0 40 GIAB O=C(NCC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccsc2)cc1 1775966370 AOPDEAQDLUXBQE-UHFFFAOYSA-N 382.451 4.419 0 40 GIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCCCCC1 918398 FZXJKKFQWCCUIB-IUODEOHRSA-N 382.386 4.153 0 40 GIAB CCC[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938073 VUAHWMWRKKFPHQ-BYPYZUCNSA-N 385.030 4.150 0 40 GIAB CCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)n1 1415680 RHEZEHOXBXFGBI-UHFFFAOYSA-N 381.379 4.500 0 40 GIAB CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)c(Cl)c1 1716760 QAXPODLPPYVWCB-UHFFFAOYSA-N 383.927 4.091 0 40 GIAB O=C(COc1c(-c2ccccc2Cl)oc2ccccc2c1=O)N1CCCC1 1792172 LOITXLIIAYZIOE-UHFFFAOYSA-N 383.831 4.115 0 40 GIAB CCCC(=O)Oc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCC 2204367 APPGTEBXYIKWLY-KAMYIIQDSA-N 385.441 4.197 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 2428021 TWNDPCOHSMIJHG-GFCCVEGCSA-N 380.473 4.232 0 40 GIAB CCOc1ccccc1N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1 3251798 ZUFNEYIYCAURMC-UHFFFAOYSA-N 394.544 4.214 0 40 GIAB CC(C)Oc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1 3331721 YZIGNHIGEIMFEX-UHFFFAOYSA-N 392.249 4.032 0 40 GIAB COc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(C)C)cc1OC 4032465 JTHILHFKEJZGCZ-UHFFFAOYSA-N 395.503 4.072 0 40 GIAB COc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21 4580963 UKYFCUVLEJEEQF-FZKQIMNGSA-N 387.863 4.088 0 40 GIAB CC[C@@H](NC(=O)Cn1c(=O)sc2ccccc21)C12CC3CC(CC(C3)C1)C2 4694249 PSOSKBCOUDHUMQ-FRXJQHJJSA-N 384.545 4.174 0 40 GIAB O=C(CSCc1c(Cl)cccc1Cl)NCc1ccc2c(c1)OCO2 4723964 VYBQEUYALPDVGJ-UHFFFAOYSA-N 384.284 4.272 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2ccc(C)c(Cl)c2)C(=O)N1 4852879 ZUKJCLYUUKGMCW-OXQOHEQNSA-N 386.835 4.205 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(C)n1Cc1ccccc1 4985008 JVVBCPHJLLISHV-UHFFFAOYSA-N 380.517 4.236 0 40 GIAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)c2cc(C)c(C)cc2C)C1=O 5262028 TUGKZPHZPOYJGH-JOCHJYFZSA-N 398.890 4.305 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccn(Cc2ccccc2Cl)c1=O 5269961 OCMZMVZIICMZQF-OAHLLOKOSA-N 378.859 4.141 0 40 GIAB Cc1sc2nc([C@H](C)OC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C 5355325 JXGDHQKYQYAHCL-VIFPVBQESA-N 394.399 4.121 0 40 GIAB CCCN1C(=O)c2ccccc2N(CCN(CC)CC)C(=O)c2ccccc21 5468499 RIEPYFNQNCOSFH-UHFFFAOYSA-N 379.504 4.045 0 40 GIAB CCn1c(C)cc(C(=O)COC(=O)c2ccc(COc3ccccc3)o2)c1C 6125251 DXAOASASAKAREO-UHFFFAOYSA-N 381.428 4.337 0 40 GIAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1 6169088 TVRQHZDKAHEPFM-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 6179240 INPYCKYXTOBPAB-UHFFFAOYSA-N 399.921 4.258 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c(C)n1Cc1ccco1 6508245 GNLBMWWBNQVVKU-UHFFFAOYSA-N 383.469 4.336 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)C[C@@H]1Sc2ccccc2NC1=O 6601173 PQRITYFUMRNXSD-HNNXBMFYSA-N 395.311 4.455 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 6789643 WWZHSYFQANSJGH-HXUWFJFHSA-N 377.843 4.306 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nc2ccccc2s1 6790475 WQJGZIZAONSRSE-UHFFFAOYSA-N 399.475 4.292 0 40 GIAB C[C@@H](CNC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 7031741 PJVXFQMAPKZFCE-LBPRGKRZSA-N 382.685 4.401 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)cc1 7615943 FKHVKUORUDYXGJ-UHFFFAOYSA-N 379.434 4.018 0 40 GIAB NC(=O)Nc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1 7947899 LKQNIQIWOFIEIA-QGZVFWFLSA-N 383.498 4.088 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 8039640 YWHAMUCBFMADGU-QGZVFWFLSA-N 394.496 4.284 0 40 GIAB CCc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(C)(=O)=O 8088043 FCIIOFUVWXQILY-UHFFFAOYSA-N 388.533 4.086 0 40 GIAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC[C@H]1CCCO1 8133160 OYHIRNWZCNVTPH-UKRRQHHQSA-N 399.541 4.134 0 40 GIAB O=C1c2ccccc2N[C@H](c2cc(Br)cs2)N1C[C@H]1CCCO1 8161220 NLGVKENMYSQKPJ-WBMJQRKESA-N 393.306 4.256 0 40 GIAB Clc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1 8279519 RGFKEDJVJVZVAZ-KRWDZBQOSA-N 397.862 4.498 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 8310350 PBWIWSGJGPEUQB-HXUWFJFHSA-N 380.488 4.240 0 40 GIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)c1 8371558 IYUWZLUYVSFSSV-LICLKQGHSA-N 398.509 4.392 0 40 GIAB CN(C)C(=O)c1ccccc1NC(=O)c1ccc(OCCc2ccccc2)cc1 8564299 UGRKGYXWXRZDQH-UHFFFAOYSA-N 388.467 4.262 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1F 8751572 CEAQEJLQDIYVJP-UHFFFAOYSA-N 398.459 4.420 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(CC)cc1 8867721 MNZWGGOLAUGIAH-OAQYLSRUSA-N 391.467 4.327 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCC(c2nc3ccccc3o2)CC1 9501780 WPUNCHLYTHJMAT-UHFFFAOYSA-N 398.846 4.272 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)NCCCOC2CCCCC2)c(OC)c1 9513891 JKTAGXSHFBDUPX-FQEVSTJZSA-N 390.524 4.290 0 40 GIAB CCC(=O)N(c1nnc(SCc2cc(-c3cccs3)on2)s1)C1CC1 9579174 HAEYVYRVFAWGDW-UHFFFAOYSA-N 392.531 4.452 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1nc2ccccc2s1 9627772 MWQUCPZODOFACL-UHFFFAOYSA-N 394.481 4.186 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)NCc1ccc(OC(F)F)cc1 11722724 HBAGIYXEIKPAFO-UHFFFAOYSA-N 375.293 4.002 0 40 GIAB CCn1c(N2CCC(C(=O)Nc3ccc(F)cc3F)CC2)nc2ccccc21 12116386 PQLZSRNLZLSMLW-UHFFFAOYSA-N 384.430 4.190 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1F 12507473 BERXABRHOZGECR-SFHVURJKSA-N 392.261 4.314 0 40 GIAB CSc1ccccc1NC(=O)CCN1c2cccc3cccc(c23)S1(=O)=O 12891641 FZTVUDRJPMZHHL-UHFFFAOYSA-N 398.509 4.099 0 40 GIAB C[C@@H](NC(=O)c1cccc(OCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 12943809 CUTZKWDEKANNQI-GOSISDBHSA-N 398.466 4.337 0 40 GIAB C[C@H](OCCCNC(=O)c1cc(F)ccc1Br)c1ccccc1 12974212 MATIVNPXYRSZQE-ZDUSSCGKSA-N 380.257 4.486 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(OC)c(OC)c2)cc1 12995349 ZHPTYQPTENJEKV-HXUWFJFHSA-N 398.503 4.268 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc(OC)c1 13000968 UZNQXPGVYJJEHQ-UHFFFAOYSA-N 389.411 4.402 0 40 GIAB Cc1cnc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)s1 13682216 NGWCAIPULKFAMV-UHFFFAOYSA-N 392.436 4.242 0 40 GIAB biogenic CCCCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1 15356963 PGGRHKYMQZIXAH-UHFFFAOYSA-N 376.258 4.108 0 40 GIAB CC[C@@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1 16694705 RQIAEPNVPJIDDN-MLGOLLRUSA-N 386.293 4.488 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)C(=O)c1c[nH]c2ccccc12 17200795 CRCSKNBPBLOTIK-UHFFFAOYSA-N 382.322 4.027 0 40 GIAB COc1ccccc1CN1CCC([C@H](NC(=O)C(C)(C)C)c2ccccn2)CC1 19082076 WVVUEROKQQGUQV-QFIPXVFZSA-N 395.547 4.206 0 40 GIAB Cc1cc2nccc([C@@H]3CCCCN3C(=O)CCCOc3ccccc3F)n2n1 19130527 NSTKWFBWSJTJOO-SFHVURJKSA-N 396.466 4.090 0 40 GIAB C[C@@H](C(=O)N1Cc2ccccc2OC2(CCC(N(C)C)CC2)C1)c1ccccc1 19459379 ADDMBVWYQDRTBB-FMGIXGHUSA-N 392.543 4.454 0 40 GIAB CCOCc1cc(CN2CCC(c3cc4ncccc4[nH]3)CC2)ccc1OC 19531121 QYXGIHUVFJYAPY-UHFFFAOYSA-N 379.504 4.488 0 40 GIAB O=C(O)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 20143676 UWACVJIHJANJTQ-UHFFFAOYSA-N 385.375 4.411 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)C1(c2ccccc2)CCCC1 20153551 MLIKHYITDJSCSZ-UHFFFAOYSA-N 382.485 4.018 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3n[nH]cc32)cc1OCc1ccccc1 20720611 NHQGQXOVOWORFC-LJQANCHMSA-N 381.457 4.422 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(OC)cc5)c4ncn3n2)cc1 21801335 BNNGEZPNLCXVIF-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB CC(C)[C@H]1C[C@](CCN2CCN(C)CC2)(Cc2ccccc2Cl)CCO1 22935354 KYMXTLSYOMGHST-YADHBBJMSA-N 378.988 4.341 0 40 GIAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC[C@H](C)C3)c(O)n2n1 23156921 SNBSOVGCOHVGRE-NHYWBVRUSA-N 376.913 4.280 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(O)c(Cl)c1 23529616 LXNQGZGGVAMUPN-UHFFFAOYSA-N 387.650 4.063 0 40 GIAB CCOC(=O)c1c(CSCC(=O)OC)nc2ccccc2c1-c1ccccc1 23551486 RFQXHAJCUPZFAS-UHFFFAOYSA-N 395.480 4.485 0 40 GIAB CC1(C)CC(NC[C@@H](O)COC(c2ccccc2)c2ccccc2)CC(C)(C)N1 25329366 BGHWTZLRRYJEDI-JOCHJYFZSA-N 396.575 4.052 0 40 GIAB CC(=O)c1cccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)c1 27020526 NNYKGNGBTLBGLQ-NRFANRHFSA-N 392.480 4.310 0 40 GIAB O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1ccc(Cl)c(Cl)c1 27453036 DWQJBOZPAKQVCD-UHFFFAOYSA-N 393.270 4.247 0 40 GIAB O=C(Nc1nc2ccc(F)cc2s1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 27985749 CZWLJTUHKNESLT-SNVBAGLBSA-N 389.839 4.080 0 40 GIAB Cc1cc(C)n(CCC(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)n1 28230440 VWSFDUZYLREXMX-UHFFFAOYSA-N 392.290 4.080 0 40 GIAB O[C@H](COc1cccc2ccccc12)CN1CCN(c2ccc(Cl)cc2)CC1 29589833 LNTLXTBBTXSOSV-NRFANRHFSA-N 396.918 4.055 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)c1 32115638 QANBPMMUGYLOLA-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccnc2Oc2ccccc2)cc1 32666187 XGYQUDPGCMFISM-OAHLLOKOSA-N 377.396 4.311 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN1Cc1nnsc1Cl 32825482 GSBTZSSLZLVBFB-LBPRGKRZSA-N 391.711 4.101 0 40 GIAB O=C1c2ccccc2N[C@H](c2c[nH]nc2-c2cccs2)N1Cc1ccco1 32869780 NMXJLNFJPKXXLT-IBGZPJMESA-N 376.441 4.498 0 40 GIAB Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)n1 36357785 QQYGQMSYXWNRAB-MSOLQXFVSA-N 377.469 4.001 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)c(Cl)c1 44841464 KHTPOTRRBNYYSN-UHFFFAOYSA-N 386.879 4.310 0 40 GIAB CCOc1ccc(-c2nc(CS(=O)(=O)c3ncccc3Cl)cs2)cc1 45313366 GIAXHUABOOFDFM-UHFFFAOYSA-N 394.905 4.231 0 40 GIAB CN(CCOc1cccc(Cl)c1)CC(=O)N[C@@H](c1ccccc1)c1ccco1 49634655 GGRUOXJGJQLIBP-QFIPXVFZSA-N 398.890 4.149 0 40 GIAB O=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCC(O)CC1 49909112 PWHUCIBEQZWZQQ-LZCJLJQNSA-N 381.316 4.157 0 40 GIAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 51357437 YEQGIIDUHVSVHD-UHFFFAOYSA-N 399.491 4.231 0 40 GIAB CCOC(=O)N(C)c1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 56211630 VGPBWLVMJZKKAF-UHFFFAOYSA-N 386.835 4.347 0 40 GIAB O=C(NCC1(c2ccccc2)CC1)c1cccc(OCc2cn3ccccc3n2)c1 58304530 BTBHJYCVIOGOGI-UHFFFAOYSA-N 397.478 4.375 0 40 GIAB CCCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OCCC 58999649 SMLJQRBMWSVEGV-UHFFFAOYSA-N 376.541 4.303 0 40 GIAB CC(C)[C@@H](NC(=O)CN(C)Cc1csc(Br)c1)c1ccccc1 60040679 VCHDYNZYQSQAFZ-GOSISDBHSA-N 395.366 4.456 0 40 GIAB Cc1cc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)ccc1Oc1cccnc1 65538171 AXPYXHGWWWQCIZ-OAQYLSRUSA-N 391.402 4.453 0 40 GIAB CC(C)c1nnc(NC(=O)Cn2ccc3cc(Br)ccc32)s1 71280153 RMIKLOUGDWNVEI-UHFFFAOYSA-N 379.283 4.017 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1n[nH]c2ccccc12 72051755 YJMRPAJQVBDIBZ-UHFFFAOYSA-N 377.448 4.223 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1oc2ccccc2c1C[S@@](C)=O 72295594 NUHADRSNSNFOBE-MHZLTWQESA-N 398.509 4.193 0 40 GIAB Cc1cc(-c2ccc(N)nc2)cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72353612 ZVPITEGSDOGIEG-IBGZPJMESA-N 378.520 4.321 0 40 GIAB COc1ccc(CCN2CCC[C@@H]2c2cc(Nc3cnccn3)cc(C)n2)cc1 72372523 UAMUIJZBQZUMDU-JOCHJYFZSA-N 389.503 4.312 0 40 GIAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)n1 72374741 YMRVMMSPHUAGFJ-OAQYLSRUSA-N 392.524 4.159 0 40 GIAB CC(=O)c1c(C)cc(C)c(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1C 84076875 XZZVLIJUBPMFQB-UHFFFAOYSA-N 385.407 4.202 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@@H]1C1CCCCC1 84335570 HLJAMMOTKYEJSB-OAHLLOKOSA-N 390.833 4.092 0 40 GIAB CCCOc1c(Cl)cc(CN[C@@H](C)[C@H](O)c2ccc(OC)cc2)cc1OC 95976039 JBVAQTCJCPYNBM-XOBRGWDASA-N 393.911 4.358 0 40 GIAB Cc1oncc1C(=O)Nc1ccc2c(c1)N(CCC(C)C)C(=O)C(C)(C)CO2 96025646 WLDHJHMYIHRWJS-UHFFFAOYSA-N 385.464 4.033 0 40 GIAB Cc1noc(Cc2ccccc2NC(=O)c2csc(-c3ccccc3)n2)n1 96097024 HNVIPNCRGKKHLJ-UHFFFAOYSA-N 376.441 4.345 0 40 GIAB COc1ccc(/C=C2/SC(Nc3ccc(Cl)c(C(=O)O)c3)=NC2=O)cc1 96193963 XJOSIJFFWPOOAB-OVCLIPMQSA-N 388.832 4.129 0 40 GIAB C[C@@H](NC(=O)C1CCCCC1)c1onc(-c2ccc(Cl)cc2)c1C(=O)O 96296941 VRGYTAWDXJMMQH-LLVKDONJSA-N 376.840 4.451 0 40 GIAB biogenic,in-vitro O=C(NC1CCN(c2cc(-c3cccs3)n[nH]2)CC1)c1ccccc1Cl 98212875 JDTQOJDZFXZFTO-UHFFFAOYSA-N 386.908 4.190 0 40 GIAB CC(C)(CNC(=O)[C@]1(C)CC(c2ccccc2Cl)=NO1)c1ccccc1F 141569134 KTXGAZKZEVJHNB-NRFANRHFSA-N 388.870 4.456 0 40 GIAB CCCc1c(C(=O)N2CCSc3ncccc32)nnn1-c1cccc(Cl)c1 173291169 PYIKCTRNMQXQCH-UHFFFAOYSA-N 399.907 4.021 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 205615537 ZRVYOIVDHLNDGS-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 218929813 COAYHLMXRMMUHT-UHFFFAOYSA-N 386.923 4.365 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219333717 BNEHHNYSQWMTBL-GOSISDBHSA-N 399.878 4.481 0 40 GIAB CCc1ccccc1NC(=O)CCNC(=O)c1ccc2c(c1)nc(Cl)n2CC 222548874 JZAMRUDCVAXTOR-UHFFFAOYSA-N 398.894 4.031 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1cccnc1 223448245 QEMSPYDLTPPXRB-DLBZAZTESA-N 386.933 4.364 0 40 GIAB O=S(=O)(NCCOc1ccccc1Cl)c1cc(Cl)ccc1Cl 223979992 BIXMSGRTMPSVJG-UHFFFAOYSA-N 380.680 4.004 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225165678 RIZSXOBMNBJPHS-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB COCCOc1ccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)cn1 225934694 CYACHGBFUHTECU-UHFFFAOYSA-N 376.456 4.052 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1Br 227147952 LRENGENHCJNZFX-UHFFFAOYSA-N 383.673 4.481 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(C(=O)c3ccco3)CC1)Oc1ccccc1-2 306133430 MLCJTRRAGBICSB-UHFFFAOYSA-N 391.471 4.323 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(C)=O 408554546 BVTVJPFVHPVQBC-UHFFFAOYSA-N 390.505 4.276 0 40 GIAB COc1ccccc1/C=C1\S[C](Nc2cc(Cl)ccc2OC)NC1=O 408817644 WCKNCWBRTHOPGI-UHFFFAOYSA-N 375.857 4.120 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(OC)cc2)cc1 408972074 RNDGUFCOIWSGHL-UHFFFAOYSA-N 392.455 4.127 0 40 GIAB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)c2ccccc21 409110397 VQISAYYUJSMLBA-ZROIWOOFSA-N 388.261 4.373 0 40 GIAB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)c2ccccc21 409117604 OEGDSYIKTPAJLW-ZROIWOOFSA-N 388.261 4.373 0 40 GIAB CN(C)CCOc1ccccc1NC(=O)C[C@H](c1ccsc1)n1cccc1 524735634 OTZDCSDYKFYDLQ-LJQANCHMSA-N 383.517 4.108 0 40 GIAB CC(C)([C@H](NC(=O)Cc1cccc(C#N)c1)c1ccc(F)c(F)c1)N1CCCC1 547621879 ASFIQQHOPRAFTM-JOCHJYFZSA-N 397.469 4.111 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@@H]1c1nc(-c2cc(C)cc(C)n2)no1 585084181 FBXJCQKKFUOJBX-GOSISDBHSA-N 392.459 4.124 0 40 GIAB Cc1ccncc1CC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)OC(C)(C)C1 585110289 XUYGDVQBAZAQQV-GOSISDBHSA-N 392.421 4.330 0 40 GIAB C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)NCc1cccc(-n2ccnc2)c1 604300225 NUTXFEWLEPDQDD-QGZVFWFLSA-N 377.488 4.254 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)NCc1cnc(C(F)(F)F)nc1 661469479 IFHDHYJJLUBZSP-HNNXBMFYSA-N 378.398 4.159 0 40 GIAB Cc1ccc2cc(C(=O)N[C@@H](CCO)c3cccc(C(F)(F)F)c3)[nH]c2c1 1569438929 JBWUHRYVXVPMJX-INIZCTEOSA-N 376.378 4.349 0 40 GIAB CCn1cc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)c(C)n1 655727 VBOADHFPTRUZIK-AWEZNQCLSA-N 395.410 4.002 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCCC1 679119 YUJLXUAAAPWEKV-UHFFFAOYSA-N 375.266 4.310 0 40 GIAB COC(=O)c1sc(NC(=O)c2cccc(OCc3ccccc3)c2)nc1C 847527 NNRJLPJVSMVIIJ-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(O)cc1 907354 KYCQEASUSOAGRP-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB Cc1sc2ncn(CC(=O)OC(C)C)c(=O)c2c1-c1ccc(Cl)cc1 959707 XWKUDRJNMSNHSX-UHFFFAOYSA-N 376.865 4.038 0 40 GIAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OC(C)=O 1133024 KKHKHJXNAWKGRP-PDGQHHTCSA-N 383.425 4.252 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1OCc1ccc(F)cc1 1383949 OBNOMYSRPUFKBN-BWWMBTDCSA-N 399.421 4.150 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c1ncn1nc(CCc3ccccc3)nc21 2235789 BIGXSGFOGHNXIX-UHFFFAOYSA-N 388.862 4.210 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2362780 DOUJLWDQILLBDX-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)NC1CCCC1 2622397 IXQOPDHUBXLSKJ-UHFFFAOYSA-N 387.892 4.449 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(F)(F)F 4506212 KYWNEGLHPCMJES-UHFFFAOYSA-N 376.256 4.301 0 40 GIAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)c1 4847709 BFKKHFBFDIEKIX-NRFANRHFSA-N 399.539 4.017 0 40 GIAB O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(Br)o1 5172770 VMMRMWCODLIBTB-XFFZJAGNSA-N 397.022 4.149 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnc(Cc4ccccc4)n3C)c[nH]c12 5499255 GPCQNGYRTNRACU-UHFFFAOYSA-N 390.512 4.425 0 40 GIAB Cc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 6083075 ZXPMTOUOACIXDN-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc2ccc(NC(C)=O)cc2o1 6305017 PFJASSFDUFSOJY-UHFFFAOYSA-N 394.214 4.354 0 40 GIAB CCCCOc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)c1 6710249 ZOIUAZBYOVYKJL-UHFFFAOYSA-N 399.516 4.341 0 40 GIAB NC(=O)c1c(NC(=O)N2CCC(Cc3ccccc3)CC2)sc2c1CCCC2 6759212 KUPNIMQVHNXWST-UHFFFAOYSA-N 397.544 4.212 0 40 GIAB O=c1cc(CSc2ccc(F)c(F)c2)nc2ccc(Br)cn12 6852071 XXWBGYMALDONEA-UHFFFAOYSA-N 383.217 4.028 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1 7270994 QIZDWVXUJQYGSW-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB O=C(CCSCc1ccccc1)NCc1nc(-c2ccc(Cl)cc2)no1 7686056 QZEVXHFLMVIPBH-UHFFFAOYSA-N 387.892 4.330 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2ccc(CN3CCCC3)cc2)c1 7923757 QUNZVHAVIKTEAA-UHFFFAOYSA-N 380.532 4.409 0 40 GIAB Cc1ccn2c(NC(=O)Cc3c(C)noc3C)c(-c3ccc(F)cc3)nc2c1 7987307 RDKZPMIJOXFKNQ-UHFFFAOYSA-N 378.407 4.235 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1ccccc1C(=O)c1ccccc1 8011556 HCBACQTWEHFSHM-UHFFFAOYSA-N 398.506 4.443 0 40 GIAB COc1ccc(C)cc1CCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 8073943 WZZNAEUHEKLELM-UHFFFAOYSA-N 375.472 4.039 0 40 GIAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 8272698 UUGIQDIWDVPWIA-UHFFFAOYSA-N 389.451 4.456 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 8471306 HPUHYPZLJLNFRV-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB CCCCNc1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)s1 8753268 WGUAMFHXBDLJMZ-OAHLLOKOSA-N 376.551 4.036 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccsc1)N1CCCCCC1 8901519 OJWFFAQMIZSJEU-GOSISDBHSA-N 396.553 4.091 0 40 GIAB O=C(NCc1ccccc1)c1nc(SCc2ccccc2F)ncc1Cl 8917606 AHHCVNZNTYPYOB-UHFFFAOYSA-N 387.867 4.491 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 9420521 NRNXNKZQGNBLBD-HNNXBMFYSA-N 395.890 4.241 0 40 GIAB Cc1nc2cccc(C)n2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1 9617146 IYLINEVJGZTTLR-UHFFFAOYSA-N 383.451 4.082 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4cccc(C)c4)nc3C2)cc1OC 9935862 YGCJRBSMWYWEOP-INIZCTEOSA-N 389.455 4.459 0 40 GIAB O=C(CSCc1ccccc1Br)NCCCN1CCCCCC1 10111102 FLXQGLLABVJGOR-UHFFFAOYSA-N 399.398 4.065 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)CSc1nccn1-c1cccc(C)c1C 10347887 DPEYEMOHRHXKIZ-KRWDZBQOSA-N 395.528 4.467 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@H]3CCc4ccccc43)CC2)nc2ccccc21 12116397 YBKOOVWRTBYIKD-FQEVSTJZSA-N 388.515 4.076 0 40 GIAB COc1cc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)c2ccccc2n1 12193394 PQIJEOXSQHZRBL-UHFFFAOYSA-N 394.431 4.077 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3oc(C)nc3C)cc2)n1 12222908 KYYXORUYNKPWIW-UHFFFAOYSA-N 399.454 4.049 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](C)c2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 13494991 WZUHJHPEXKRANC-OAHLLOKOSA-N 399.516 4.382 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4cccs4)nc32)cc1 15842264 LBKXVUCVVTXDKR-UHFFFAOYSA-N 375.457 4.422 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1Cl 16714004 IUAFAQFPZJCNAZ-JTQLQIEISA-N 394.880 4.161 0 40 GIAB CCc1[nH]c(=O)c(C(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)cc1C 19521486 IUPQEKVZYDPKNH-UHFFFAOYSA-N 392.484 4.411 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCc2ccc(-n3ccnc3C)cc2)c1 20484140 SNAPBOIBOFBJRM-UHFFFAOYSA-N 379.529 4.347 0 40 GIAB CCCOc1ccc([C@@](O)(CC)[C@H](CN2CCOCC2)c2ccccc2)cc1 20507095 MBJSJKWIMYOHPL-RPWUZVMVSA-N 383.532 4.189 0 40 GIAB O=C(c1n[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004437 DODQURWKJHRDIS-UHFFFAOYSA-N 396.494 4.110 0 40 GIAB CCN1CCc2nc(NC(=O)CCc3ccc(-c4ccccc4)o3)sc2C1 21294792 KUHZUXDRTGLCGK-UHFFFAOYSA-N 381.501 4.352 0 40 GIAB C[C@@H](OC(=O)CSCc1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C 21604627 NRVQUYWEWQMKGL-SNVBAGLBSA-N 378.321 4.073 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@H](C)c1cc2ccccc2o1 22357069 AUBRTCKBYOZWLP-OAHLLOKOSA-N 390.487 4.450 0 40 GIAB CC(C)[C@@H]1C[C@](CCN2CCN(C)CC2)(Cc2ccccc2Cl)CCO1 22935351 KYMXTLSYOMGHST-VXKWHMMOSA-N 378.988 4.341 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc(I)cc2)c(C)c1 23040592 MNWJGKRAQLNXCH-UHFFFAOYSA-N 379.241 4.180 0 40 GIAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC[C@@H](C)C3)c(O)n2n1 23157699 SNDQUBUYHDZSSG-ABAIWWIYSA-N 376.913 4.280 0 40 GIAB COc1cccc([C@H](NC(=O)/C=C/c2c(F)cccc2Cl)c2nccn2C)c1 24019391 BNIMSYVTOUZXLX-XTXLJPNXSA-N 399.853 4.140 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 26527487 RRNPBACZGIPXQF-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB CC(C)OCc1ccccc1CNS(=O)(=O)c1ccc(C(F)(F)F)cc1 28043676 MQNIUFGBNXWUCN-UHFFFAOYSA-N 387.423 4.109 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1cccs1 31794836 SFBGRCHDUTXFFA-DOMZBBRYSA-N 387.530 4.145 0 40 GIAB Cc1cc(S(=O)(=O)n2cnc3ccccc32)c(C(C)C)cc1Br 32602061 NWRITZNJNIPJQX-UHFFFAOYSA-N 393.306 4.468 0 40 GIAB CCN(Cc1cccs1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1 32722444 DVLAUZIHFXWGKF-UHFFFAOYSA-N 385.514 4.048 0 40 GIAB O=C(NCc1ccccc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1 33249887 ASQJBNOVRJIGKK-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB O=C(O)c1cccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)c1 35648243 ZKWYZMQOKWTQLQ-RIYZIHGNSA-N 375.858 4.444 0 40 GIAB Cc1cc(C)nc(SCC(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)n1 36874978 NFPGSDFREVAEFW-NRFANRHFSA-N 392.480 4.353 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCc1cccc2ccccc12 39653720 JZCSFRSKRGJVKE-OAQYLSRUSA-N 379.431 4.477 0 40 GIAB Cc1ccc(OCc2nc(C(=O)Nc3cccc(-c4nnco4)c3)cs2)cc1 40063116 HDIAGSAWTAFHIK-UHFFFAOYSA-N 392.440 4.333 0 40 GIAB COc1cccc(-c2nc([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)c1 44421985 HWKAKFXXPBYDGP-LBPRGKRZSA-N 387.798 4.058 0 40 GIAB O=C(NC[C@H](O)c1ccccc1)c1cc2sccc2n1Cc1ccccc1F 44901326 XYIFNJOJXVUFIF-FQEVSTJZSA-N 394.471 4.354 0 40 GIAB CC(C)CCO[C@@H](C)C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1 57994338 QGJRJYOAIZIGPC-IBGZPJMESA-N 382.548 4.483 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccnc3)[C@@H]2c2cccs2)cc1 58354682 AFAJSOPJWVTFFM-FXAWDEMLSA-N 377.469 4.184 0 40 GIAB Cc1ccccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C(F)(F)F 58380555 PVPFUEDVBZQNCY-UHFFFAOYSA-N 385.389 4.398 0 40 GIAB CCc1ccc(NC(=O)Cn2ccc3ccn(Cc4ccccc4C)c3c2=O)cc1 62007348 AVISSQWLNAOSMA-UHFFFAOYSA-N 399.494 4.361 0 40 GIAB Cc1noc(C)c1COc1ccc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc1 71282262 SCPQFHZSCIOBLI-MRXNPFEDSA-N 396.447 4.065 0 40 GIAB COc1ccccc1CN1CCC[C@@H]([C@@H](NC(=O)CC(C)C)c2ccccn2)C1 72330379 OWBSAKCTQZGDKT-HYBUGGRVSA-N 395.547 4.206 0 40 GIAB Cc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3oc(C)nc3C)C2)cc1 72362704 VXRVGOXXQXAMQT-QGZVFWFLSA-N 392.459 4.202 0 40 GIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 72378891 BCXOVXGQIUOICC-FQEVSTJZSA-N 388.515 4.339 0 40 GIAB NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccccc2)C1 72391232 PXWSOTBXUWMOQL-RUZDIDTESA-N 385.511 4.059 0 40 GIAB CSc1ccccc1NC(=O)c1nnn(-c2ccccc2)c1-c1ccccn1 77199861 ZQZPTVFLUKPYRA-UHFFFAOYSA-N 387.468 4.304 0 40 GIAB Cn1cccc1[C@@H]1CCCCN1C(=O)c1cnn(Cc2ccccc2Cl)c1 78971514 DXDYICLUODPFED-FQEVSTJZSA-N 382.895 4.291 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 95482407 KVALBHYZBLISAI-LJQANCHMSA-N 393.487 4.478 0 40 GIAB Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1-n1cncn1 95961520 ORVZUBZXKBQEGO-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB COC(=O)Nc1cc(C(=O)N(C)c2cc(F)ccc2F)cc(C(F)(F)F)c1 95967001 QBAIMVLDGCCDRU-UHFFFAOYSA-N 388.292 4.439 0 40 GIAB CN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1cccs1)CC2 96036959 WZLVEEIBZBZOBM-UHFFFAOYSA-N 396.535 4.187 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 96053050 YLRBLRAGNNWXIT-NRFANRHFSA-N 391.559 4.361 0 40 GIAB O=C(CCc1ccc2c(c1)CCO2)N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 96116611 OFCZVLHAEXBBIJ-HXUWFJFHSA-N 378.447 4.368 0 40 GIAB C[C@H]1CCO[C@@H]1C(=O)Nc1c(-c2ccc(Cl)cc2)c(C(F)(F)F)nn1C 97019251 VLEWURBNCXBCRQ-ZANVPECISA-N 387.789 4.123 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@@H]1CC[C@@H](C2)N1C(=O)CC(C)(C)C 100222835 DCWRLJCOLJUYTH-WMZOPIPTSA-N 393.535 4.311 0 40 GIAB COc1ccc2c(c1Oc1ccccc1)[C@]13CCN(C)[C@@H](C2)[C@H]1CCC(=O)C3 100393780 GUMLCSIEVNHVBR-NMMYMHLASA-N 377.484 4.355 0 40 GIAB biogenic,in-vitro COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 100823425 FYOQZXZMHZKLLH-VRTLLEBXSA-N 386.879 4.471 0 40 GIAB CC(=O)N[C@H]1CCCN(C(=O)c2cc(C)c(-c3cccc(Cl)c3)s2)C1 102232916 PKTAUVKHNBIHST-INIZCTEOSA-N 376.909 4.118 0 40 GIAB CCCCc1nnc(NC(=O)N2CCO[C@@H](c3ccccc3Cl)C2)s1 103567269 ODIJGQOEJAFFJG-CQSZACIVSA-N 380.901 4.140 0 40 GIAB Cc1cnc(NC(=S)NCCCc2ccc(F)cc2)c(Br)c1 223966148 WWQUFFKDGHTQKB-UHFFFAOYSA-N 382.302 4.211 0 40 GIAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 223999792 BKEJRYDMMORIEA-ROUUACIJSA-N 395.509 4.357 0 40 GIAB CC[C@@H](CNC(=S)Nc1ccc(N2CCCC2=O)cc1)Cc1ccccc1 225632649 XKHVCNBYZZXJMJ-QGZVFWFLSA-N 381.545 4.369 0 40 GIAB CC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(S(C)(=O)=O)cc1 225722115 LISRTZDEBHLYFF-KRWDZBQOSA-N 376.547 4.145 0 40 GIAB Cc1ccccc1-c1noc(CNC(=S)Nc2cccc(OC(C)C)c2)n1 225829287 HGWZEYBEGRGVTD-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB CCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)c(C(=O)OC)c2)CCCCC1 225829578 KPHXOCFDCDTEAU-HNNXBMFYSA-N 377.481 4.328 0 40 GIAB CCC(=O)N1CCC(Cc2ccccc2-c2cccs2)(C(=O)N(C)C)CC1 257279431 OGORSGJTFLEAMP-UHFFFAOYSA-N 384.545 4.065 0 40 GIAB O=C1C[C@H](c2cccc(NC(=O)N[C@@H]3C[C@H]3c3ccc4ccccc4c3)c2)CN1 572226404 RLVZTOMEWFPPGC-ILWGZMRPSA-N 385.467 4.121 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@H]2CCO[C@H](c3ccnn3C)C2)cc1Cl 572695443 IYIQGRNZOMKDDZ-ZBEGNZNMSA-N 383.279 4.077 0 40 GIAB O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1Cc2cccc(Cl)c2C1 585082840 ULICQEQIGPAQPU-UHFFFAOYSA-N 389.904 4.212 0 40 GIAB C[C@@](O)(CNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)c1cccc(F)c1 1676522084 IHSGGWMEHIBXDG-LADGPHEKSA-N 392.474 4.316 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)o1)c1ccccc1Br 1775967463 SIYJVCNVADWZPA-ZDUSSCGKSA-N 392.274 4.234 0 40 GIAB Cc1cc(OCC2CCN(C(=O)c3cc(Br)cs3)CC2)ccn1 1775995249 KCWZMWKUCUGXQZ-UHFFFAOYSA-N 395.322 4.145 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)cc1 1848353978 LVCLEPPBWVKUHK-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2Cl)cc1 640413 LLKQKCCRFFDUFP-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1CC 650768 RJOLXVSOWCOTDZ-UHFFFAOYSA-N 395.528 4.272 0 40 GIAB COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1 692362 LVTYGXNZTIOZCP-UHFFFAOYSA-N 375.384 4.186 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)s1 704023 NAXZABBFGXMLGM-QFIPXVFZSA-N 392.480 4.153 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(O)cc1 886677 WZWDHERWOBDETH-UHFFFAOYSA-N 388.880 4.055 0 40 GIAB Cc1cccc(C(=O)N2c3ccccc3C(=O)O[C@@H]2c2ccc3c(c2)OCO3)c1 997424 WVFPPHIGFIIWSI-JOCHJYFZSA-N 387.391 4.240 0 40 GIAB aggregator Cc1cccc2cc(CN(C(=O)NCc3ccccc3)C3CCCC3)c(=O)[nH]c12 1378158 DLTUODPAVDCZCX-UHFFFAOYSA-N 389.499 4.491 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 2107222 LWQHKEIAYIBFPQ-BGWNEDDSSA-N 395.499 4.212 0 40 GIAB biogenic,in-vitro CC[C@@H](C)NC(=O)c1c(N)n(-c2ccccc2Cl)c2nc3ccccc3nc12 2220953 RHWXVQRCCXPDEJ-GFCCVEGCSA-N 393.878 4.338 0 40 GIAB O=S(=O)(Oc1cc(Cl)cc(Cl)c1)c1c(Cl)nc2sccn12 2567033 NISVWEWPAXWLCK-UHFFFAOYSA-N 383.665 4.124 0 40 GIAB Cc1cccc(Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1 2623758 GARBQYLIWWHRQC-UHFFFAOYSA-N 395.513 4.199 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C)c(Cl)c2)c1 3023677 RXKFEKXGLRCKBI-UHFFFAOYSA-N 398.887 4.070 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)NCc1ccccc1Cl 3348680 MPBANQJLXQADOM-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 3488322 IKSRGHUUMPZCBZ-QZTJIDSGSA-N 393.483 4.172 0 40 GIAB COc1cc(-c2nc(Cc3c(F)cccc3Cl)no2)cc(OC)c1OC 3583610 OPUFBTAQUJYJJP-UHFFFAOYSA-N 378.787 4.146 0 40 GIAB O=C(NCc1nnc(S)n1-c1ccccc1Cl)c1cccc2ccccc12 4059272 ZRKQUAGVQQCVLY-UHFFFAOYSA-N 394.887 4.293 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21 4193333 HKKIUYZWUZSGDG-UHFFFAOYSA-N 393.867 4.427 0 40 GIAB CCOC(=O)[C@@](NC(=O)Nc1ccc(C)cc1)(c1ccc(F)cc1)C(F)(F)F 4208179 KKJYZXVTSCGSNC-SFHVURJKSA-N 398.356 4.277 0 40 GIAB CC1(C)[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC[C@@]1(C)C(=O)O 4558246 MERRTABSCVMATK-WBMJQRKESA-N 375.799 4.320 0 40 GIAB CCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 4933434 VXUAKSPRKFQJBC-UHFFFAOYSA-N 385.895 4.041 0 40 GIAB COc1cc([C@@H]2NC(=O)c3ccccc3O2)ccc1OCCc1ccccc1 4997925 JSAMHPIBSHRWJV-HSZRJFAPSA-N 375.424 4.138 0 40 GIAB O[C@H](COc1ccccc1)Cn1/c(=N/C2CCCCC2)sc2ccccc21 5180346 PAWJDRDAQUEAHQ-KYAFNBKBSA-N 382.529 4.376 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(-c4ccco4)o3)on2)cc1 5262550 OEKOBJYZFIGWGJ-UHFFFAOYSA-N 382.401 4.024 0 40 GIAB CC(C)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl 5525659 GOBXOVFUEQQFCO-UHFFFAOYSA-N 387.288 4.389 0 40 GIAB COc1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(OC)cc3)c2C)cc1 5881732 ZKLSFWKVTROPOE-UHFFFAOYSA-N 392.407 4.451 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nnc(SCc2ccc(F)cc2)s1 6219350 OACJVVCKXUKJLV-UHFFFAOYSA-N 377.441 4.290 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc23)cs1 6787964 WMJBLSBOLDDEFJ-UHFFFAOYSA-N 391.452 4.244 0 40 GIAB COC(=O)c1cccc2c1N[C@@H](c1cccc(Br)c1)[C@H]1CCO[C@@H]21 6950734 UFWDWDUXAVBOCR-HFTRVMKXSA-N 388.261 4.480 0 40 GIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1cccnc1Cl 7160674 NECAWCXFISZKKR-UHFFFAOYSA-N 398.797 4.428 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccccc1 7548528 XAJNKRICRCYDFY-SFHVURJKSA-N 398.459 4.020 0 40 GIAB CCOc1cc(CNn2cnnc2)ccc1OCc1ccc(Cl)cc1Cl 7602405 FEONRMMZPUWCTM-UHFFFAOYSA-N 393.274 4.306 0 40 GIAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)o1 7603776 HVORBSPLJWNRRD-YVLHZVERSA-N 386.404 4.314 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 7669726 AZVFPKYLTAKVND-UHFFFAOYSA-N 379.909 4.440 0 40 GIAB CCc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 8083453 YNNLXJARWFPWKQ-LICLKQGHSA-N 384.432 4.063 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3cccc(OC)c3)C(C(=O)OC)=C2C)cc1 8085650 KXVSZPLKHLGHCG-ZHZULCJRSA-N 377.440 4.135 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1 8345376 ZSCFMQXDNPPECM-FQEVSTJZSA-N 393.464 4.072 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1 8494498 WGJOLNGBHDPUCJ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)c1 9198479 NRNZHCRRIKEFSW-INIZCTEOSA-N 398.532 4.194 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)Nc3ccc(N4CCCCC4)cc3)c(C)n2n1 9945448 YYNLEXDXAJOOJS-UHFFFAOYSA-N 391.519 4.216 0 40 GIAB C[C@@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)NC(=O)c1ccccc1 10080401 KRCFEJGMMMBCSJ-YCRPNKLZSA-N 396.487 4.301 0 40 GIAB Cc1cnc(NC(=O)c2cccc(OCc3cn4cccc(C)c4n3)c2)s1 10895255 IXLWZMLVZPRCSH-UHFFFAOYSA-N 378.457 4.239 0 40 GIAB CC(C)COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 11915542 OLSSEDAVYHMNDF-AWEZNQCLSA-N 399.422 4.317 0 40 GIAB O=C(c1ccc(CN2CCCCC2)o1)N1CCC[C@H]1c1nc2ccccc2[nH]1 12116074 FSDIDLVMMIDKCT-IBGZPJMESA-N 378.476 4.119 0 40 GIAB O=c1ccc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc2o1 12604631 WXSTZZRHCHZUEP-UHFFFAOYSA-N 393.420 4.386 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)COc3c(C)cccc3C)cc2)cs1 12620817 GYZJIHXHOWIILI-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12782087 NOWCGPVNMKIRLK-CYBMUJFWSA-N 378.806 4.109 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c12 12823110 DOWFUGOJPSSPPN-UHFFFAOYSA-N 390.487 4.235 0 40 GIAB O=C(Nc1ccccc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583465 QOUOMCBFBRBKSW-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB CC(C)N1CCC(NC(=O)CCCSc2nc3ccccc3s2)CC1 14186698 GEZPVZFLPDPLSH-UHFFFAOYSA-N 377.579 4.158 0 40 GIAB COc1c([C@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]2C)cc2c(c1OC)OCO2 15082542 GYFUEUKGYFWELE-KSSFIOAISA-N 383.444 4.264 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)c1 16850242 MJSYXWGKRXAZPX-UHFFFAOYSA-N 384.436 4.165 0 40 GIAB Cc1cccc2sc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)nc12 17135824 WPCANCGADDGNEM-UHFFFAOYSA-N 398.469 4.088 0 40 GIAB Cc1cc(-c2cc(=O)n([C@H](C)C(=O)c3ccc(F)cc3)nc2-c2ccco2)on1 19121119 XNKVXKOIWVRXFL-CYBMUJFWSA-N 393.374 4.050 0 40 GIAB O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N(Cc1cccc(F)c1)Cc1ccc2c(c1)OCO2 19293770 SXHVJAAZLOEOAG-MOXGXCLJSA-N 379.431 4.295 0 40 GIAB COc1ccc(-n2ncc3c2C[C@H]2CC[C@@H]3N2Cc2cccc(OC)c2)cc1 19558909 TUGXIERRCDJQCM-GCJKJVERSA-N 375.472 4.151 0 40 GIAB CCOc1ccccc1-c1ccccc1NC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1 19659748 JEKGCOPNOLCHCR-MRXNPFEDSA-N 380.488 4.338 0 40 GIAB CN(C)c1ncccc1CNc1ccc(CCc2nc3ccccc3n2C)cc1 19715725 YGOYWWVUQFNQEH-UHFFFAOYSA-N 385.515 4.432 0 40 GIAB Cc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)c(C)c1 20038674 KESDXNACFPXJCD-AWEZNQCLSA-N 382.323 4.247 0 40 GIAB C[C@@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccccc2Cl)C1 20567613 LEKCGOTVVFNEJY-ZDUSSCGKSA-N 398.919 4.495 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nn(-c4cccc(C)c4)c3C2)cc1OC 20632908 SXTRCRMLFXEGCK-QGZVFWFLSA-N 376.456 4.419 0 40 GIAB COc1ccc(-c2n[nH]c(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2)cc1 21099031 UUXJCSSMBZEMFM-UHFFFAOYSA-N 398.875 4.268 0 40 GIAB Cn1c(=O)n(CCC(=O)Nc2ccccc2-c2cccs2)c2ccccc21 21493675 FGECVJBKBQGEOV-UHFFFAOYSA-N 377.469 4.097 0 40 GIAB O=C(CCN1CCSC1=O)Oc1ccc(Cl)cc1Cc1ccccc1 21668610 FDOINFOGJMBCOP-UHFFFAOYSA-N 375.877 4.395 0 40 GIAB CC(C)[C@@H](CNc1nc(-c2ccsc2)nc2ccccc12)N1CCN(C)CC1 22916593 OWZXRRKSEMPDCX-HXUWFJFHSA-N 395.576 4.042 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCC2(c3cccs3)CCOCC2)cc1 23238155 FRRKTBXOLDSCGS-UHFFFAOYSA-N 387.545 4.289 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1nc(-c2cccs2)no1 24577393 IUOSLJYDNUPSGK-JTQLQIEISA-N 379.894 4.249 0 40 GIAB Cc1nc(C)c(-c2nnc(SCc3nc(-c4ccc(F)cc4)no3)o2)s1 24828373 UYYGDZOQFUBHDS-UHFFFAOYSA-N 389.437 4.291 0 40 GIAB Cc1ccc(C)c(OCc2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)o2)c1 26492021 RANGQWLTVXOQTE-IBGZPJMESA-N 397.500 4.187 0 40 GIAB O=c1/c(=C\c2cccc3ccccc23)sc2nc(-c3ccc(Cl)cc3)nn12 27024141 TYLQOXMJNFHQCV-LDADJPATSA-N 389.867 4.172 0 40 GIAB Cc1cccc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)c1 27580529 NGECXJWTOCRYDW-UHFFFAOYSA-N 381.432 4.097 0 40 GIAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N(Cc1ccco1)Cc1ccco1 27740679 JDWIIOINICHABL-UHFFFAOYSA-N 383.787 4.475 0 40 GIAB CCCCN1C[C@H](c2nc3ccccc3n2Cc2ccccc2OC)CC1=O 27792482 HOTVOSKPCXVQHM-GOSISDBHSA-N 377.488 4.209 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)Cc3ccc(Cl)cc3)cs2)cc1 27993727 OXVMVQMHFSDQSE-UHFFFAOYSA-N 386.904 4.374 0 40 GIAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1cccc(OC2CCCC2)c1 29021849 JOIQNLOOJXTJQD-UHFFFAOYSA-N 394.471 4.152 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cccc(CN4CCCC4=O)c3)coc2c1C 29289999 BGUAQYKHSCYCGO-UHFFFAOYSA-N 376.456 4.353 0 40 GIAB O=C(NCCNc1nc2ccccc2s1)c1cc(F)ccc1Br 30670211 MXOFIPBLWVNPNI-UHFFFAOYSA-N 394.269 4.040 0 40 GIAB O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1cccc(F)c1)c1ccco1 32098261 CKNBYFHVFCFRRK-UHFFFAOYSA-N 394.811 4.125 0 40 GIAB CCOc1ccc(CN(CC)Cc2cc(=O)oc3c(C)c(O)ccc23)cc1OC 32836245 KCIPVMBPNMDXKE-UHFFFAOYSA-N 397.471 4.236 0 40 GIAB CC1CCC(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)CC1 32945353 DOESDZDYDUCTFR-CKDBGZEDSA-N 382.504 4.144 0 40 GIAB CCOc1ccccc1N1C(=O)C[C@@H](Nc2cccc(Cl)c2Cl)C1=O 36635682 AOPPZIRTBLZZFQ-CYBMUJFWSA-N 379.243 4.136 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 37212983 BOELZLLRPCWHHR-HOTGVXAUSA-N 385.895 4.018 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 40104386 SDFJPGXKXWGIHR-UHFFFAOYSA-N 376.464 4.119 0 40 GIAB CCOC(=O)N1CCC(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)CC1 40117414 WABKWCBEGRHHKF-IBGZPJMESA-N 376.472 4.042 0 40 GIAB O=C(N[C@@H](CN1CCCC1=O)c1ccccc1)c1ccc(OC2CCCC2)cc1 40122161 UUVHHIMKMWHHGM-QFIPXVFZSA-N 392.499 4.102 0 40 GIAB COc1cc(CNC(=O)c2ccc(CN3CCCCC3)cc2)ccc1OC(C)C 44905312 ZTXQMGWZPXWJHE-UHFFFAOYSA-N 396.531 4.398 0 40 GIAB O=C(O)c1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc1 44920299 OXXDBBKZTABBJK-HNNXBMFYSA-N 394.358 4.136 0 40 GIAB C[C@H]1CCCN(CCCCNC(=O)C2(c3ccc(Br)cc3)CC2)C1 46990604 WOUPCGWMJINSDO-INIZCTEOSA-N 393.369 4.109 0 40 GIAB CN(Cc1cc(Br)cs1)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 48365612 KKZFOIFHIWUCMA-AWEZNQCLSA-N 386.698 4.126 0 40 GIAB CCOc1ccccc1NC(=O)CN[C@H](C)c1ccccc1Br 57315235 SHDKETPCJHSDIE-CYBMUJFWSA-N 377.282 4.137 0 40 GIAB O=C(CCc1nc2ccccc2s1)Nc1cnc(-c2cccc(O)c2)nc1 57883325 RWQHLNNZAAZSQW-UHFFFAOYSA-N 376.441 4.030 0 40 GIAB O=C(Nc1ccnn1Cc1cccc(Br)c1)c1ccc(F)c(F)c1 58023035 QWKSOHUORMNJJI-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1 58423531 OEEBBNCYWSPAPE-HNNXBMFYSA-N 390.886 4.027 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3cccc(OC(C)C)c3)cc2)n1 61164190 OPODHGSHJHRXIS-UHFFFAOYSA-N 377.488 4.265 0 40 GIAB COc1ccc(C(=O)N[C@@H](CC(C)C)c2nc(-c3ccc(F)cc3)no2)cc1 61997324 MHEYVUZFWDMLOD-SFHVURJKSA-N 383.423 4.402 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)nn2C)s1 72404049 PPXSTEYSKNSUCM-UHFFFAOYSA-N 375.885 4.043 0 40 GIAB CCC(CC)[C@H]1C[C@H](NC(=O)Cc2csc(-c3ccc(C)o3)n2)CCO1 95465798 AXRLGFQUYAQFGS-CRAIPNDOSA-N 376.522 4.354 0 40 GIAB Fc1cc(F)cc(Oc2ccc(CNc3cccnc3-n3cncn3)cc2)c1 95943644 APFRPYYDYYMFFC-UHFFFAOYSA-N 379.370 4.345 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)n3)no2)c1 95948084 VJTSETMYWVUCBZ-UHFFFAOYSA-N 393.321 4.025 0 40 GIAB COc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc(C)c(C)c2)C3)c1 96046650 QOIJHPBZHMDYLM-UHFFFAOYSA-N 392.543 4.440 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 96098424 MBPALUYBKBJUPY-UHFFFAOYSA-N 398.821 4.456 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCCCC1)n2C(=O)N(C)C 96146432 AIFPDTPLWMFUJH-UHFFFAOYSA-N 380.492 4.333 0 40 GIAB COc1ccc(OCc2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1 96193914 ZCRNSGJHMHHZQM-UHFFFAOYSA-N 378.413 4.187 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(Cl)cc2)C(=S)N1 101170309 NEUOQDOJIWUAGZ-BEFAXECRSA-N 388.876 4.061 0 40 GIAB CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2c1=O 199733506 MIPDODRAFFXTFR-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 217480635 UNNDBXORVSFYOL-HUUCEWRRSA-N 390.505 4.025 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccccn3)N21 222670555 JKOOCAAOTJKZHR-UIAACRFSSA-N 375.501 4.247 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)C1 222704971 OZVUNZKRAHOCCF-QZTJIDSGSA-N 394.515 4.181 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 222975033 FCRIWEYIFKENFN-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)cc1 223335675 VIGJDRJLTVEACD-IBGZPJMESA-N 389.517 4.446 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCOCc1ccccc1 223454120 WRMNVAKGNIZPBL-UHFFFAOYSA-N 394.334 4.015 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223807213 NIIRLWKPGMLXKX-GOSISDBHSA-N 396.506 4.153 0 40 GIAB COc1cc(C)c(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)C 225052950 LIIIBWKRBOFATI-UHFFFAOYSA-N 377.550 4.374 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225092199 VMNYAQIQJUFNDJ-QFIPXVFZSA-N 396.531 4.179 0 40 GIAB COCCNC(=O)c1ccc(Nc2ccccc2Oc2ccccc2)c(N)c1 225448489 WLWQBQBAJHIPGN-UHFFFAOYSA-N 377.444 4.181 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCC[C@H](C)C1 225635407 CBQJPURPEFSDTG-CVDCTZTESA-N 388.552 4.331 0 40 GIAB CC[C@@H](NC(=O)COc1ccc2c(c1)CCCC2)c1ccc(OC)c(OC)c1 225875091 IDFCMXVDQOHZCH-HXUWFJFHSA-N 383.488 4.229 0 40 GIAB COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cc2sc(NN)nc12 226310642 RJSRKXNFGYYQIR-UHFFFAOYSA-N 383.260 4.150 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2Cl)cc1 226354878 PYYJGVMBYYGYGN-UHFFFAOYSA-N 397.283 4.381 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccccc2)o1 409005522 FMQLUGFOWHQXCT-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CCOc1ccc(-n2c(Sc3ccccn3)nnc2-c2ccncc2)cc1 409100444 NIUVIKRYYUBOTH-UHFFFAOYSA-N 375.457 4.274 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 409103488 HFIPHELGJVTLNL-IRXDYDNUSA-N 386.565 4.161 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O 409226358 NCWHUHZORRIFCG-GXDHUFHOSA-N 375.222 4.012 0 40 GIAB Cc1noc([C@H]2CCCN2Cc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)n1 574559518 XYUQTLVHGOOPMZ-OAHLLOKOSA-N 377.370 4.124 0 40 GIAB O=C1CC[C@H](C(=O)Nc2cccc(Cn3cnc4ccccc43)c2)n2cccc21 585140173 XLYNDOIPXHKWBZ-OAQYLSRUSA-N 384.439 4.042 0 40 GIAB CC(=O)N1CCCC[C@H]2N(C[C@]3(O)CC[C@@H](C(C)(C)C)CC3)CCC[C@@]21C 585282803 HYFTYIFHWAHTTC-SCPDWHHUSA-N 378.601 4.209 0 40 GIAB CC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)c2cc(C3CC3)nc3ccccc23)C1 602813575 GUEFQNOXHIVOKB-INIZCTEOSA-N 393.531 4.127 0 40 GIAB O=C(NCCc1cscn1)N1CCC(CCc2ccc(F)cc2F)CC1 654497372 MDNPKILLSZQEJG-UHFFFAOYSA-N 379.476 4.018 0 40 GIAB O=C(Cc1cc(Cl)cc2c1OCC2)N1CCC[C@@H](c2nc3ccccc3o2)C1 680424206 IOQPOFZQTDKJOI-OAHLLOKOSA-N 396.874 4.365 0 40 GIAB CCCc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1 1115938620 ODLCBIBVWTZTRP-UHFFFAOYSA-N 376.456 4.072 0 40 GIAB CSc1ccccc1NC(=O)N1CCC[C@]2(CCCN(c3ncccn3)C2)C1 2056224447 QXZRRSAZGKFKGZ-NRFANRHFSA-N 397.548 4.113 0 40 GIAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCCC1 647052 ZFTPGVLLVDUZQO-HOTGVXAUSA-N 378.398 4.170 0 40 GIAB COc1ccc(N2C(=O)C(Cl)=C(Nc3cccc4ccccc34)C2=O)cc1 955006 KDWZTQXPVNLKCB-UHFFFAOYSA-N 378.815 4.284 0 40 GIAB COc1ccc(NN2C(=O)/C(=C/c3ccccc3OC)N=C2c2ccccc2)cc1 1092244 QGBMKUGFWWRXQW-PGMHBOJBSA-N 399.450 4.361 0 40 GIAB C[C@@H]1CCCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1 1344923 QJHRRMHQVWPHCX-CQSZACIVSA-N 379.451 4.048 0 40 GIAB COC(=O)c1ccc(COc2ccc3oc(-c4ccco4)cc(=O)c3c2)cc1 1978215 OOLGBFGCXWXLEB-UHFFFAOYSA-N 376.364 4.419 0 40 GIAB Cc1cc(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)nn1C(F)F 2731280 BUWUNOVIDBBODH-UHFFFAOYSA-N 387.419 4.094 0 40 GIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 2741734 BXZZXHUEFBWOJE-NEPXVJNWSA-N 390.464 4.425 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCCCCC2)cc1 3320458 ZIFUYWBJDQJRSH-UHFFFAOYSA-N 393.483 4.222 0 40 GIAB CC(C)(C)c1ccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 3338118 XBYMZHDLTOVQGL-UHFFFAOYSA-N 382.504 4.228 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1 3360337 UBWXGBWMCYHMJA-KBPBESRZSA-N 399.491 4.381 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1COc2ccccc2O1 3441536 ZFGBZVPVESCGAI-LBPRGKRZSA-N 378.862 4.304 0 40 GIAB O=C(COc1ccc(Br)cc1F)Nc1nc2ccccc2s1 3559710 BHZFXECAFBSGEC-UHFFFAOYSA-N 381.226 4.215 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 3569730 KQSQEHHNEFHZDL-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc1 4017170 HMHGFNNDQDOWCS-ADLFWFRXSA-N 386.492 4.225 0 40 GIAB C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 4033935 RBFJBTBQRUCXTP-JTQLQIEISA-N 399.476 4.340 0 40 GIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3ccccc3)c(C)c12 4089315 NHUMTKYBPFIZIO-UHFFFAOYSA-N 389.451 4.366 0 40 GIAB biogenic Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCc3ccccc3)c(C)c12 4089949 KYASSUFZHHMOST-UHFFFAOYSA-N 375.424 4.323 0 40 GIAB biogenic Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)COc1ccccc1 4585501 OBKDDKVJCVHZOA-UHFFFAOYSA-N 399.450 4.020 0 40 GIAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1 4703845 QQNRSGRAUTVNMM-GFCCVEGCSA-N 392.908 4.451 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 4732823 BJTPECLTWYDSDL-MOPGFXCFSA-N 378.863 4.409 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1OC 4778452 XKJGPSHVBKQAMJ-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB COc1ccccc1C1=NN2[C@H](C1)c1ccccc1OC21CCN(C(C)C)CC1 4950134 MRMCXCPEGZCYLD-OAQYLSRUSA-N 391.515 4.439 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1 5324843 RCPPFCUTMAFLMK-LLVKDONJSA-N 391.855 4.499 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCCc2ccccc21 5357984 QDGKLQKZLQCDBA-UHFFFAOYSA-N 396.541 4.413 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@H]2C1 5854737 TVMYHEWRFLXKRW-NDXORKPFSA-N 389.451 4.183 0 40 GIAB COc1ccccc1CN(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 6581239 DREQLPDHCXWPQY-UHFFFAOYSA-N 390.483 4.345 0 40 GIAB COc1ccc(N(Cc2cscn2)S(=O)(=O)c2cc(C)ccc2C)cc1 6588586 BGDMUNMOXVKHEB-UHFFFAOYSA-N 388.514 4.164 0 40 GIAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2cccnc2)C4)cc1 6660966 REZMTUHAARZLTA-UHFFFAOYSA-N 386.407 4.220 0 40 GIAB biogenic Cn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccccc1Cl 6944202 DALZHMAIFXQXOP-UHFFFAOYSA-N 390.940 4.234 0 40 GIAB CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2ccccc2c1 7494072 QZBCFFVZDCRMFV-UHFFFAOYSA-N 391.862 4.149 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3cccc(Br)c3)CC2=O)c1C 7609561 KPIURTZBKHVGGN-CQSZACIVSA-N 387.277 4.058 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N[C@H](C)CC 8050442 CKRHZDFAANHEAC-QAPCUYQASA-N 384.476 4.020 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2SC)c(OC)c1 8132349 USCSDOWQYQVQHS-SFHVURJKSA-N 386.517 4.201 0 40 GIAB COc1ccc(NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 8135165 GVGZBEHERARNKI-PXRHCINRSA-N 390.911 4.008 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N(Cc1cc(-c2ccco2)on1)c1ccccc1 8185577 POWRXDXLDIXQAL-UHFFFAOYSA-N 398.415 4.469 0 40 GIAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1 8335673 ACTPRMYVBZUVAQ-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 8339953 IXDUXWLEFIMVIP-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccnc1Sc1ccccc1 8346268 OYSFKLZBGVDENC-UHFFFAOYSA-N 378.453 4.234 0 40 GIAB Fc1ccccc1N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 8394778 UMLBMCGWOUDQQK-UHFFFAOYSA-N 376.357 4.114 0 40 GIAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)Nc1ccccc1 8623581 QQGAJHHBJUQQMT-OALUTQOASA-N 375.472 4.139 0 40 GIAB biogenic,in-vitro Cc1[nH]c(SCC(=O)N(C)Cc2ccc(F)cc2)nc1Cc1ccccc1 8725000 HUSMMHOXNMZIGM-UHFFFAOYSA-N 383.492 4.199 0 40 GIAB CC(C)Cn1c(S[C@@H](C(N)=O)c2ccccc2)nnc1-c1ccccc1F 8983196 HYKCUDWXUAKMFJ-QGZVFWFLSA-N 384.480 4.059 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9792241 AIEXMBRUFJQJMI-JOCHJYFZSA-N 398.503 4.184 0 40 GIAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3cccc(O)c3)cs2)c1 10529691 PCKZWOXSSKJUIT-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)s1 10986365 CPRPMCWCEWPFKH-UHFFFAOYSA-N 386.502 4.169 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)COc1ccc(C(C)(C)C)cc1 11083476 SZIWDWKTMDEQHS-UHFFFAOYSA-N 391.515 4.266 0 40 GIAB O=C1C[C@H](C(=O)Nc2cccc(/C=C/c3ccccn3)c2)c2ccc(F)cc2N1 12109089 ZUZRMPZGTHSDTR-JCOOBLOPSA-N 387.414 4.456 0 40 GIAB COc1cccc(C2=NN(C(=O)C(C)(C)C)[C@H](c3ccc4nccnc4c3)C2)c1 12322846 WWASMHSAUOKKIE-NRFANRHFSA-N 388.471 4.362 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)C(C)(C)C 12338000 JQLNTIZLXFYKNH-CQSZACIVSA-N 394.437 4.366 0 40 GIAB O=C(CN1CCSC1=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1 12816461 BKSLKRWEHXBMSR-UHFFFAOYSA-N 380.391 4.480 0 40 GIAB C[C@H]1CC(=O)c2c(OCC(=O)Nc3ccccc3Br)ccc(F)c21 12859806 AFZKFVMVXDBZHM-JTQLQIEISA-N 392.224 4.296 0 40 GIAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN(C)[C@@H](C)[C@@H](O)c1ccccc1 12866651 KBTBNOMZBUOFBK-NSRGHVJWSA-N 397.559 4.499 0 40 GIAB biogenic CCOc1ccccc1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12943567 VHYXWNZNRPJODB-FMAYLGMYSA-N 379.456 4.233 0 40 GIAB O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 14245487 SUDQFPGEDCZMOI-UHFFFAOYSA-N 395.484 4.041 0 40 GIAB CN(Cc1nc(-c2ccc(F)cc2)no1)Cc1ccccc1Br 16388331 AQEAVQCSUPWMRL-UHFFFAOYSA-N 376.229 4.270 0 40 GIAB O=C(Cc1csc(Nc2ccc(F)cc2)n1)NCCc1c[nH]c2ccccc12 16850208 AYCCYGNGXWPYRQ-UHFFFAOYSA-N 394.475 4.409 0 40 GIAB CCc1c(-c2nnc(SCC(=O)Nc3ccccc3F)n2C)csc1C 17079703 ZOIYYCLZCVHIFX-UHFFFAOYSA-N 390.509 4.284 0 40 GIAB COc1ccc([C@@H]2CN(Cc3cccc(C)c3OC)C[C@H]2c2ccn[nH]2)cc1 19236014 WJLBPFKJNXWBGC-LEWJYISDSA-N 377.488 4.119 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(=O)N(C)C)C1 19501063 DKDUUWNISDUAQO-XMMPIXPASA-N 396.506 4.142 0 40 GIAB Cn1nccc1CN1CCC(c2ccc(Cc3cccc(Cl)c3)cn2)CC1 19690533 HVDYQWHPHXPVNR-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2ccc(Cc3ccccc3F)cn2)C1 19693004 AQPCUXHOHHQFKQ-QFIPXVFZSA-N 376.431 4.025 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1cc(C)cc(C)c1 20144087 RUHFSXOXCLUVBY-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB O=S(=O)(Oc1ccc2c(Cc3ccccc3)noc2c1)c1ccc(F)cc1 20729778 UVRJXPYGNZHIDH-UHFFFAOYSA-N 383.400 4.325 0 40 GIAB COc1cccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1 21676305 PZLMUKMXPNCOTN-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB COC(=O)c1sccc1NC(=O)c1cc(-c2ccccc2)nc2onc(C)c12 22319392 LMWHQRPLMMXNKE-UHFFFAOYSA-N 393.424 4.299 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(-n2cnnn2)c1 24041888 AUQSVBYMRRQXJI-UHFFFAOYSA-N 398.451 4.191 0 40 GIAB CCN(CC(=O)NC(C)(C)C)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C 24633347 XEWLIELSHWZTFJ-UHFFFAOYSA-N 393.940 4.149 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 24716390 SFDKZQFVLOBTQO-INIZCTEOSA-N 375.472 4.293 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 25776803 KAMVALOYVBPRBW-UHFFFAOYSA-N 385.389 4.216 0 40 GIAB CN(CCCNC(=O)c1ccccc1C(=O)c1cccs1)c1ccccc1 29932636 BOGACMYHNFEXQI-UHFFFAOYSA-N 378.497 4.235 0 40 GIAB COC(=O)C[C@H](NC(=O)CSCc1ccc(C)cc1)c1ccc(Cl)cc1 30990589 AARLXVOLJJOJNI-SFHVURJKSA-N 391.920 4.302 0 40 GIAB COc1ccccc1C(=O)Nc1nc(C)c(-c2nc(-c3cccs3)no2)s1 31814578 VIGSMPJZGDSVQQ-UHFFFAOYSA-N 398.469 4.491 0 40 GIAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4ccccc4)cn1c23 33089179 XKMZOEKHJVZUGJ-NSHDSACASA-N 383.245 4.133 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 33745196 MSORVFZYVOJWHY-AWEZNQCLSA-N 394.924 4.286 0 40 GIAB CC[C@H](C)[C@@H](C(=O)O)N1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S 35648957 ZGBJEPYGRLQJMX-KQWQSBQESA-N 387.885 4.180 0 40 GIAB O=C(CSC(F)(F)F)Nc1ccc(Br)cc1Br 36392382 ORXWWRCPXYXXKY-UHFFFAOYSA-N 393.022 4.403 0 40 GIAB CC(=O)c1sc(N(C(=O)c2ccccc2Br)C2CC2)nc1C 36612182 QFQQIEUYABWEFA-UHFFFAOYSA-N 379.279 4.226 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccc(Br)cc1 39963240 YYXQBUQOWRTYMZ-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCC1(CC(=O)O)CCCCC1 40266541 ATTIQRHIWWJTAI-UHFFFAOYSA-N 390.480 4.413 0 40 GIAB O=S(=O)(Cc1cccc(F)c1)NCc1cccc(Oc2ccc(F)cc2)c1 44226361 QIIBLRASJVYHTA-UHFFFAOYSA-N 389.423 4.377 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)c(C)c1 44912138 YONCWSGEKZJIIY-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB O=C(NCc1nc(Cc2ccccc2)no1)Nc1ccccc1C(F)(F)F 58201065 FXNPMZXAUSTLNI-UHFFFAOYSA-N 376.338 4.001 0 40 GIAB Cc1ccc(-c2nc3c4ccccc4n(Cc4cccc(F)c4)c(=O)n3n2)cc1 64977847 UTSWBXRTMPPDIM-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB Cc1cc(OS(=O)(=O)c2c(C)nn(C)c2Cl)c(C(C)C)cc1Cl 65540581 VUYWJOKIGOKZHE-UHFFFAOYSA-N 377.293 4.235 0 40 GIAB COc1cccc(-n2c(SCc3ccccn3)nc3ccsc3c2=O)c1 71327584 DUVVWEVBHGSFQQ-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB CN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2C(=O)c2ccccc2)cn1 72214445 FOILFWRDDLXQAT-SFHVURJKSA-N 381.476 4.430 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccccc4)c[nH]3)C2)s1 72284601 MKGXGBRSKWXIBC-MRXNPFEDSA-N 387.530 4.015 0 40 GIAB COCc1nc(N[C@@H](C)CC[S@](C)=O)c2c(-c3ccccc3)csc2n1 78967840 CXUFWYVKLGEYEE-WHDAMIPWSA-N 389.546 4.074 0 40 GIAB COc1ccc(CCNC(=O)Cc2cn(C(C)C)c3ccccc23)cc1OC 79193494 ULJKQXFJLMASOQ-UHFFFAOYSA-N 380.488 4.141 0 40 GIAB biogenic O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(N2CCCCC2)cc1 81846670 BFKJCKWEPHLVTD-UHFFFAOYSA-N 378.516 4.155 0 40 GIAB CCOP(=O)(OCC)[C@@](C)(NC(=O)OCc1ccccc1)C(F)(F)F 91252832 KZMPWVOLTGZYDZ-CQSZACIVSA-N 383.303 4.457 0 40 GIAB CCOC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)CCCCOC 95435023 RHTKKIQXCQEJFE-QGZVFWFLSA-N 390.307 4.263 0 40 GIAB Cc1csc(CN(C)C(=O)Nc2cnn(-c3ccccc3)c2C(F)(F)F)n1 96013010 LNZYJNFSAUYPCH-UHFFFAOYSA-N 395.410 4.320 0 40 GIAB O=C(/C=C/c1cccs1)Nc1ccccc1Cc1nc(-c2ccncc2)no1 96119629 UXWNXDQDRFPKQW-BQYQJAHWSA-N 388.452 4.436 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cc2ccccc2oc1=O 96220854 JKUCTQVQJDOZIS-LJQANCHMSA-N 388.423 4.090 0 40 GIAB biogenic COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1Cl 100530125 BPJWQGNYCMLEST-UHFFFAOYSA-N 384.288 4.233 0 40 GIAB OCCCc1nc2n(n1)[C@H](c1cccc(Cl)c1)C=C(c1ccc(F)cc1)N2 100706853 IATMMJMTPGOZGR-SFHVURJKSA-N 384.842 4.052 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 170569241 LJUJNZUUBORAAA-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)c1ccccc1 219498031 TWHOUVMNIMJSDV-MRXNPFEDSA-N 375.424 4.332 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505177 ATMNTQKZVKBPQK-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223667967 CMLZPABTJXKIIX-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)[nH]1 224885487 CQOUUDJKBXWCJB-ROUUACIJSA-N 384.892 4.254 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)cc1Cl 224964309 PUIGGAAOWOGWHB-OALUTQOASA-N 398.919 4.259 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1 224998322 ZILSMRFESJDHOY-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1cccc2ccccc12 225801944 QDNOFOUHOKOSQP-UHFFFAOYSA-N 375.403 4.278 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257233434 GPGDLCNXLIFLKD-GOSISDBHSA-N 382.851 4.076 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3F)o2)s1 257293402 QPIHSAVDKMOBCD-QGZVFWFLSA-N 385.464 4.455 0 40 GIAB CCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)ccc1OC 257312104 UMOCKJJNUATKOI-ABZCRWFKSA-N 387.520 4.112 0 40 GIAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[C@H]1C[C@H]2CC[C@H]1C2 257366833 RCPWLCBVWVVWJW-IMZWXVCQSA-N 396.457 4.135 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3c(C)c(C)n(CCOC)c3C)N21 260769121 KGEJMYFIXYTJBE-UIFIKXQLSA-N 398.576 4.434 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1)C1CC1 260812508 DOOYCVOGEWQIFB-JPYJTQIMSA-N 388.552 4.474 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)CC 408697082 HEQDLGPZMKUICO-UHFFFAOYSA-N 396.896 4.196 0 40 GIAB Ic1ccc(CSc2ncn(-c3ccccc3)n2)cc1 409202713 UFYBVPXIMLKMBB-UHFFFAOYSA-N 393.253 4.164 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)c1 409324424 SULZEDAZURNSFR-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N(Cc1ccccc1)Cc1cc[nH]n1 518751296 NRUQVHKIZORFIW-STZQEDGTSA-N 383.536 4.416 0 40 GIAB CC1(C(=O)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CCC(F)(F)CC1 528949741 UQPXTLVCKUYQES-UHFFFAOYSA-N 393.455 4.374 0 40 GIAB Cc1cccc(Nc2cc(C3CCN(C(=O)/C=C/c4cccnc4)CC3)ccn2)n1 585292649 MIAOWKZZVPZNRK-BQYQJAHWSA-N 399.498 4.343 0 40 GIAB O=C(NCCc1nccs1)N1CCC(CCc2ccc(F)cc2F)CC1 654413060 HSHXQVMFZAJBPR-UHFFFAOYSA-N 379.476 4.018 0 40 GIAB Cc1ccc(-n2c(SC[C@@H](C)O)nc3sc4c(c3c2=O)CCC4)c(C)c1 1188309422 IUVFIUCSCZZASV-CYBMUJFWSA-N 386.542 4.026 0 40 GIAB COc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1 1615158012 PJRYNYDENOKJTH-UTKZUKDTSA-N 382.479 4.354 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCCN(C2CCSCC2)CC1 1775967942 HHTDHFSBSSKRHM-UHFFFAOYSA-N 387.471 4.141 0 40 GIAB CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 822366 SWYURFNMJQNPLE-SNDHGLFQSA-N 395.458 4.482 0 40 GIAB biogenic Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)cc1 877606 XOAMKBWYWPOHHS-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CCC4CCCC4)C3)n2)cc1 1362565 VKBPDDWNXMZFGV-GOSISDBHSA-N 383.492 4.422 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(=O)n(Cc2ccccc2)c1 1396445 IVZFNZNHSNKXMQ-UHFFFAOYSA-N 388.345 4.048 0 40 GIAB CCCN1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 1715841 HXVWWPSVYMTSQW-IBGZPJMESA-N 385.504 4.273 0 40 GIAB COCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc21 2623737 UWKMPWSMCSKBRF-UHFFFAOYSA-N 393.871 4.206 0 40 GIAB COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2oc3ccccc3c2c1 2662745 LPOYUBVQFHVSDB-UHFFFAOYSA-N 381.409 4.173 0 40 GIAB Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2731624 ZYCQUKMHUCEVRE-UHFFFAOYSA-N 399.911 4.042 0 40 GIAB COc1ccc(NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCCC2)cc1 3211483 PRNFUCRCPWUKRP-KBXCAEBGSA-N 375.563 4.269 0 40 GIAB COC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CC(C)(C)NC2(C)C 4275272 VCXKUYKOSNOPPQ-VAWYXSNFSA-N 398.528 4.346 0 40 GIAB O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCc1ccc(Cl)cc1 4356452 HLCNKPDSSQTAGL-UHFFFAOYSA-N 387.867 4.345 0 40 GIAB CN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1 4700551 BAFJBAMAPHDMJJ-SFHVURJKSA-N 375.896 4.149 0 40 GIAB CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Br)c(N)c1Br 4822619 NXALXYQPYBYBCH-UHFFFAOYSA-N 396.082 4.323 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc2ccccc12 5777460 QMEXRDHQZGCMGP-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 5784954 XPTCBSCENIUTTO-HXUWFJFHSA-N 393.487 4.259 0 40 GIAB COc1cc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)cc(OC)c1OC 5937735 RXZZYZZXSBYCHM-DHZHZOJOSA-N 387.501 4.106 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1 6141928 VLEZOGXOTWPDQD-UHFFFAOYSA-N 382.489 4.335 0 40 GIAB COc1cccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C 6345629 CAHVMGNFUXWDJX-LFIBNONCSA-N 386.835 4.233 0 40 GIAB C[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 6353676 TYLLVCMVYJJKGJ-GFCCVEGCSA-N 386.835 4.038 0 40 GIAB O=C(OCc1cn2cc(Cl)ccc2n1)c1c2c(nc3ccccc13)CCC2 6607566 PYNSVTZXJNAHAZ-UHFFFAOYSA-N 377.831 4.382 0 40 GIAB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2)ccc1Cl 6650525 SATIIJZLIJMWLP-UHFFFAOYSA-N 389.835 4.092 0 40 GIAB Brc1cc2c(cc1CSc1nc(-c3ccccc3)n[nH]1)OCO2 6879945 LKJSKRXYEPFPLU-UHFFFAOYSA-N 390.262 4.255 0 40 GIAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)cc(C)c1 7428360 WBKVAALYDPTBAD-UHFFFAOYSA-N 393.461 4.245 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)c(C)c1 7471729 CHWPVXXYQFSMRY-GOSISDBHSA-N 392.480 4.456 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 7504802 YCKZACNLUHJDOI-AWEZNQCLSA-N 379.287 4.110 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(OC)c1O 7884724 RESXANDCMGOXEH-NRFANRHFSA-N 394.402 4.320 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1 7968859 ODJKEBOVCMZELS-LJQANCHMSA-N 386.879 4.326 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3)[nH]c2=S)c1 8151161 UANRKVNRBGPNKL-SFHVURJKSA-N 396.516 4.419 0 40 GIAB CCC(=O)N1CCCc2cc(NC(=O)c3ccccc3Br)ccc21 8768649 NGVLVXGSBGAVAV-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB CCC(CC)c1nnc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)s1 9126004 BDXFRPMKVMTRTF-UHFFFAOYSA-N 388.522 4.104 0 40 GIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)c3ccc[nH]3)cc12 10213114 VCNGNSVUMUJTAD-UHFFFAOYSA-N 399.859 4.417 0 40 GIAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)C(C)C)cc3)nc12 10253698 ALWIXNWIYJJIRM-UHFFFAOYSA-N 388.514 4.293 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCCc1ccc(Br)s1 10502871 PXUHBMKTHZTQDH-UHFFFAOYSA-N 393.281 4.479 0 40 GIAB CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 11915074 HQKAGVLKAKNUII-UHFFFAOYSA-N 394.496 4.431 0 40 GIAB CC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1Cc1ccccc1 12322595 IPILUETZKHVAJY-UHFFFAOYSA-N 396.512 4.253 0 40 GIAB CCOc1ccc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[nH]c2c1 12529840 VFGQFJYBPGZEQT-HNNXBMFYSA-N 383.517 4.191 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3cccc(C(F)(F)F)c3)no2)cc1 12637944 VBXIPHSWPPIVJV-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(F)cc1 12850264 QJTJURUJSFIPHK-OAHLLOKOSA-N 386.492 4.031 0 40 GIAB COc1cc(C(=O)N(C)CCOc2ccc(Cl)cc2)ccc1OC(C)C 13112546 VWCXHBUXQMMZTP-UHFFFAOYSA-N 377.868 4.287 0 40 GIAB O=C1C[C@H](c2ccc(O)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082773 QWAVIGQOYGUMPU-CQSZACIVSA-N 383.400 4.432 0 40 GIAB CCOC(=O)NC(NCC[C@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F 18202546 ZETZIXQVQJONKM-JTQLQIEISA-N 397.319 4.033 0 40 GIAB CC(C)[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(F)cc1 19212176 MQRFTNUURHGNTP-IBGZPJMESA-N 390.842 4.291 0 40 GIAB CCCc1cc(C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CCN3C)no1 19525345 CJFUGWYUBFAZOF-CEMLEFRQSA-N 381.520 4.110 0 40 GIAB Cc1sc(NC(=O)c2cccs2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796629 AAJZNSUNKCNCHP-VIFPVBQESA-N 385.470 4.152 0 40 GIAB O=C(O)CC1(CNC(=O)Cc2csc(-c3ccccc3F)n2)CCCCC1 20739036 LVUDOPSPEFHKHZ-UHFFFAOYSA-N 390.480 4.033 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)CC1 23134548 HJGMQFVAFIIWLF-UHFFFAOYSA-N 389.952 4.213 0 40 GIAB O=C(CN1CSCC1=O)Nc1cc(Cl)ccc1Sc1ccc(F)cc1 23996096 FJRMLXXBZWFIBA-UHFFFAOYSA-N 396.896 4.102 0 40 GIAB CCCCOc1ccc(-c2nc(NC(=O)COc3ccc(F)cc3)no2)cc1 32624184 NDHTTYGJJLPOIA-UHFFFAOYSA-N 385.395 4.072 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2Cc3ccccc3O2)cc1 32908714 IUSHWFYLCTXONR-XMMPIXPASA-N 386.495 4.035 0 40 GIAB CCn1cc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c(C)n1 36614059 HOXHNJLFAOXIFG-UHFFFAOYSA-N 379.395 4.114 0 40 GIAB COc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1OC1CCCC1 40069470 GSTAUCFQCLLQQF-UHFFFAOYSA-N 397.475 4.167 0 40 GIAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-c2cnco2)cc1 40151883 HICIRGCXIWVCSK-NRFANRHFSA-N 390.439 4.252 0 40 GIAB CN(C[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1)C(=O)OC(C)(C)C 40158434 HZDBPNSYKFRRLR-CYBMUJFWSA-N 383.439 4.076 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCc2ccc(OC(C)C)cc2)cc1OC 44880132 SWMXIEONXSJEBT-OAHLLOKOSA-N 389.517 4.288 0 40 GIAB CCCc1nc(-n2cccc2)sc1C(=O)/N=c1\[nH]c2ccc(OC)cc2s1 49543837 IPEAALJDSSMGKX-UHFFFAOYSA-N 398.513 4.179 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(CSC(F)F)o2)N1C[C@@H]1CCCO1 52806766 AAIOYTKKVSKKCC-SJCJKPOMSA-N 394.443 4.481 0 40 GIAB NC(=O)c1ccc(-c2nc(CN3CCCSc4ccccc43)cs2)cc1 53603674 VXUBMTGVBMDZMV-UHFFFAOYSA-N 381.526 4.411 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1Cl 54363108 JFDBWCUIGCVGSW-NOZJJQNGSA-N 380.735 4.268 0 40 GIAB O=C(Cc1cc2ccccc2[nH]c1=O)Nc1cc(Cl)ccc1N1CCCCC1 56408731 AGXHUKBQIXPQDD-UHFFFAOYSA-N 395.890 4.353 0 40 GIAB O=C(Nc1ccccc1)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 57403150 MOKKKBLVSGGFJC-UHFFFAOYSA-N 389.474 4.400 0 40 GIAB CN(CCc1ccncc1)C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 58008577 COWFIVKRYHXRLX-UHFFFAOYSA-N 378.859 4.281 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 58023112 DRVHCUHCUMQSLH-VGOFRKELSA-N 385.467 4.246 0 40 GIAB O=C(Oc1ccc(N2CCCC2=O)cc1)c1cc2ccc(Br)cc2[nH]1 58416172 NYALHFIJVKSSAE-UHFFFAOYSA-N 399.244 4.276 0 40 GIAB Cc1ccc(Cl)c2c1NC(=O)/C2=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 60798920 DRGQUJLQEXUJHV-UHFFFAOYSA-N 398.728 4.344 0 40 GIAB Cc1nc(S)sc1CC(=O)NCC1(c2ccc(F)cc2)CCCCC1 65688233 APDRHTVPSFMECY-UHFFFAOYSA-N 378.538 4.440 0 40 GIAB CCN1c2ccccc2-c2nc(SCc3cccc(C)c3)ncc2S1(=O)=O 67260043 JAVJKSORXUDDMG-UHFFFAOYSA-N 397.525 4.273 0 40 GIAB O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)Nc1cccc2c1CCCC2 71832934 RJTXYBBEARAZHI-OAHLLOKOSA-N 385.458 4.492 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)N1CCOC[C@H]1c1ccccc1 78936407 FANKIQQVGZMGFO-SFHVURJKSA-N 380.444 4.334 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)s1 78939086 AWANIMWGGVZERK-STQMWFEESA-N 382.530 4.074 0 40 GIAB CCOCCCn1/c(=N/C(=O)c2cc3ccccc3n2CC)[nH]c2ccccc21 95348984 GIDHITHUXRHHQC-UHFFFAOYSA-N 390.487 4.112 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc1O 95479289 ZDABSBYHTUIAII-SFHVURJKSA-N 385.420 4.150 0 40 GIAB COc1cccc(C(=O)N(Cc2cnc3ccccn23)c2ccccc2)c1OC 96102991 RUVRLPCNDJQNJU-UHFFFAOYSA-N 387.439 4.199 0 40 GIAB COc1ccc(O[C@@H](C)c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1 97377669 FDKDPIBFXLJSBB-BBRMVZONSA-N 389.452 4.290 0 40 GIAB Cc1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1C 97994281 BANIIQJHLPWJNV-XSFVSMFZSA-N 385.427 4.187 0 40 GIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccccc3Cl)cc1)[C@H]1C=C[C@H]2C1 100391016 OFYYPUXUJXJWOP-FEBSWUBLSA-N 379.843 4.231 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(F)c(F)cc2Cl)C1 102162832 OFSTUYGOSZXJHI-JEOXALJRSA-N 385.838 4.202 0 40 GIAB CCCCCC[C@H](CCCCCCCCCC(=O)O)C(=O)OC[C@@H](O)CO 102299679 YWHITOKQSMJXEA-MOPGFXCFSA-N 388.545 4.065 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 102595569 RZIDGYRDGSVCJQ-VFNWGFHPSA-N 390.418 4.491 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@H]2c2cccc(O)c2)C[C@@H](c2cccs2)C1 102752573 VDAFZCSEAJJCCR-DIFFPNOSSA-N 380.429 4.466 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2ccco2)s1)c1ccc(OC(F)(F)F)cc1 206685221 FSXIRACAVGGHNO-INIZCTEOSA-N 397.374 4.251 0 40 GIAB O=C1O[C@]2(CCCN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)c2ccccc21 211111973 VWTFEOWUPYFMMF-QHCPKHFHSA-N 390.414 4.123 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCCc1ccc(OC)c(OC)c1 219610327 DRPQISDJJXNUJC-SFHVURJKSA-N 391.895 4.264 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220530218 ZOWPSZROMPTKSH-QGZVFWFLSA-N 394.924 4.140 0 40 GIAB COCCn1c(C)c(C)c([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1C 222637848 SVNXKYFPMAQUBX-SVIJTADQSA-N 384.549 4.044 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2ccccc2F)CC1 223013130 VHPKWROUAGXZEY-FQEVSTJZSA-N 390.886 4.294 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccccc1 223095167 XVBNKSIQGLGNDM-GOSISDBHSA-N 398.572 4.153 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3nnc(-c4ccccc4)s3)ccc2c1 223264350 UOPMQLLEBNCPAD-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223544819 AKCGOSDTNXYOCN-VQTJNVASSA-N 377.517 4.032 0 40 GIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223544883 AKCGOSDTNXYOCN-PMACEKPBSA-N 377.517 4.032 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223929448 HMOTWYMXUFZNKY-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C(Cl)(Cl)Cl 225590149 HUBKJIIXIGMRMW-UHFFFAOYSA-N 379.715 4.250 0 40 GIAB CC(C)Sc1ccc(CC(=O)N[C@@H](c2cccnc2)C2CCOCC2)cc1 225618637 RAMVVFAYDAFLGB-JOCHJYFZSA-N 384.545 4.409 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225730414 JKMRKYSZZNCFFN-AVRDEDQJSA-N 376.541 4.474 0 40 GIAB CSc1ccccc1C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1 225755599 HAAPUPAGDSJQHH-UHFFFAOYSA-N 398.557 4.259 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@@H]21 257262092 LJZWTICHDDLKLO-UOVPBQLFSA-N 389.492 4.409 0 40 GIAB COc1ncccc1CN1CCC[C@@H]1c1ncn2cc(-c3cccnc3)ccc12 306144026 YTSHXRXJMZZCSC-HXUWFJFHSA-N 385.471 4.137 0 40 GIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Br)cc1F 408626858 IXPCCMJUVJYEPY-RMKNXTFCSA-N 379.254 4.115 0 40 GIAB CC[C@@H](Cc1nc([C@@H]2CC(=O)N(c3ccccc3)C2)no1)c1ccc(OC)cc1 545711557 LRGKYECIYLRZQO-FUHWJXTLSA-N 391.471 4.335 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H](CCSC)n2cccc2)c(OC)c1 575443577 QWVWYDCQWQRBKO-OALUTQOASA-N 388.533 4.163 0 40 GIAB C[C@H](NC(=O)NC[C@H](O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 583413862 BLXCXXRRIGVJBI-KBXCAEBGSA-N 380.410 4.059 0 40 GIAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccccc4C(=O)O)[C@@H]3C[C@@H]21 585262338 NJDHMRQMPLFMKK-YUVXSKOASA-N 393.483 4.277 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cc(F)cc(F)c1)C[C@@H](c1ccccc1)CC2=O 618257299 UOKWHMRFHJJBQO-CYBMUJFWSA-N 390.393 4.194 0 40 GIAB O=C(N[C@H]1CCc2ccc(O)cc21)N1CCC2(C=Cc3ccccc3O2)CC1 666737740 PARPKRYEUCFLQD-FQEVSTJZSA-N 376.456 4.030 0 40 GIAB CN1CCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C[C@@H]1c1ccccc1 1848353697 ASLIAEUAQABXOH-OAQYLSRUSA-N 376.456 4.134 0 40 GIAB CSc1ccccc1NC(=O)N1CC2(C[C@@H](N3CCC(C)CC3)CS2)C1 2056223267 BGVRJKHWCUTYIY-MRXNPFEDSA-N 391.606 4.232 0 40 GIAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1 814264 YLEGLLFMOUMQHS-FQEVSTJZSA-N 378.451 4.333 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] 1131765 SBIAUMKZPWNLHQ-DHDCSXOGSA-N 390.804 4.498 0 40 GIAB COc1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 1960675 OJTCSPGMJHCQMQ-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB CCOC(=O)[C@@H](Cc1ccccc1)Nc1c(Cl)c(=O)oc2ccc(C)cc12 2037086 MNELITAPLFMXJB-MRXNPFEDSA-N 385.847 4.341 0 40 GIAB CCc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 2472285 SGLNTNJKRJJAJO-DLBZAZTESA-N 398.308 4.332 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3cccn3C)ccc21 3437447 LDANTZXLIGZCNP-OAHLLOKOSA-N 389.455 4.337 0 40 GIAB O=C(NC1CCCCC1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 4085351 HXVRWQIBTABCIW-JTHBVZDNSA-N 399.494 4.087 0 40 GIAB biogenic O=C(COc1ccc2ccccc2c1)N1CCN=C1SCc1ccc(F)cc1 4119965 LYKGKDHOTJKLHF-UHFFFAOYSA-N 394.471 4.489 0 40 GIAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCc3ccccc32)o1 4938151 AKSKRDZOYKUNMO-CYBMUJFWSA-N 399.447 4.030 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(C)c3ccccc3C(=O)O)cc12 4949209 OVQBUUQNGLNKDU-UHFFFAOYSA-N 391.452 4.370 0 40 GIAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2 5015815 LYJPIWONFAEOII-UHFFFAOYSA-N 386.407 4.196 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(-c2cc(C)ccc2C)c2nc3ccccc3nc12 5032994 DRWWUOBUAOKVBD-OAHLLOKOSA-N 387.487 4.301 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1OC 5930537 YGQVPVNQVHTNKT-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 6489325 LUCUMZFNYAMHAA-LJQANCHMSA-N 393.483 4.174 0 40 GIAB CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1C 6623503 QCTIWFOCOCFRPJ-UHFFFAOYSA-N 393.408 4.053 0 40 GIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)cs1 6681753 ZJSCURHVMPRMTA-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1 6762161 AFQARYHMEANUCE-UHFFFAOYSA-N 377.878 4.085 0 40 GIAB CCCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n[nH]c1=O 7191753 ZVKWQYSPIKIZLE-LJQANCHMSA-N 392.484 4.179 0 40 GIAB COc1ccc(CCC(=O)O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 7204258 ZTDVRIYTUPRZDI-MRXNPFEDSA-N 399.487 4.330 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(Cl)cc2)c1C 8413960 UNHNAINHXHRYEV-UHFFFAOYSA-N 386.879 4.017 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3sc4nc(C)[nH]c(=O)c4c3C)sc2c1 8704021 OZGJFKIQZDMSQA-UHFFFAOYSA-N 384.486 4.080 0 40 GIAB O=C(Nc1ccccc1F)c1ccc(OC[C@@H]2CCCO2)c(Br)c1 8723144 VBBPCKTZIFOAMU-ZDUSSCGKSA-N 394.240 4.398 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9048368 JDIRFODOGAMJDC-OAHLLOKOSA-N 399.853 4.451 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(C[C@@H](C)c3ccccc3)s2)c1 9095406 HZKUCSUMURVXJV-CYBMUJFWSA-N 383.473 4.154 0 40 GIAB CN(C)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)c1 10557724 JVZPCFUOJLBJQV-UHFFFAOYSA-N 392.484 4.013 0 40 GIAB COc1cccc(CC(=O)N[C@@H](CC(C)C)c2nc3cccnc3n2C(C)C)c1 12114112 UFCCGXBTDUFBDY-FQEVSTJZSA-N 394.519 4.467 0 40 GIAB CCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1ccc(OC)c(O)c1)CC3=O 12296703 RBIITSDTMQKQQN-QGZVFWFLSA-N 380.396 4.085 0 40 GIAB biogenic COc1ccc(C2=NN(C(=O)C(C)(C)C)[C@H](c3ccc4nccnc4c3)C2)cc1 12390206 QSIPVYYQXWRGPF-NRFANRHFSA-N 388.471 4.362 0 40 GIAB O=C(NC1CC1)[C@H](Sc1nccn1Cc1ccccc1)c1ccc(F)cc1 12478781 FFIYFUJKESOOSG-LJQANCHMSA-N 381.476 4.183 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCCCc3nc4ccccc4[nH]3)o2)cc1 12549836 RXKRNBHXAYBKGA-UHFFFAOYSA-N 387.439 4.388 0 40 GIAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1F 12729828 SJPMXBAGLZSQJK-UHFFFAOYSA-N 379.313 4.291 0 40 GIAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc3c2CCCC3)cc1 12871409 OZMPPADUNJEHML-UHFFFAOYSA-N 394.500 4.134 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](c2ccc(F)cc2)C(C)C)n(-c2ccccc2)n1 12874957 IXDIIVGGVQSRJY-JOCHJYFZSA-N 380.467 4.245 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1NC(=O)c1ccco1 12993098 QDTVSNPMXWESGV-QGZVFWFLSA-N 376.412 4.094 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13712309 QAVZKQOYKJVIKK-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1CC 14085452 VEQLSXQKDFTOIQ-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)CC(C)(C)C)c2cccs2)ccc1F 15780967 DZTAQFWXPWZURG-QGZVFWFLSA-N 397.537 4.263 0 40 GIAB COC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1 15838716 TYSBUQZLOXOWDQ-UHFFFAOYSA-N 385.803 4.063 0 40 GIAB COc1cccc(-c2cc(C(=O)N[C@@H](c3ccc(C)cc3)c3cccnc3)[nH]n2)c1 19136739 SIWCBPNUMYGKCI-QHCPKHFHSA-N 398.466 4.308 0 40 GIAB O=C(Nc1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20045673 IVSGOBSDIMZOBD-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 20144513 OJTJXFNKLGRPDC-UHFFFAOYSA-N 384.215 4.026 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22039478 ZKFZFLXBMUIPQN-OJLWIZQOSA-N 387.527 4.379 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1ccccc1SCc1noc(C)n1 22967907 GPJPIGUWOGLCTD-UHFFFAOYSA-N 395.484 4.272 0 40 GIAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C 23039951 JTMNVXTZWDUJDR-BZNIZROVSA-N 380.282 4.397 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 26676966 QSBVUJRDHGQKAP-CQSZACIVSA-N 388.773 4.345 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1C 27824209 OGHYYNAQDNTMMU-ZDUSSCGKSA-N 380.307 4.206 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)c(Br)c1 28232646 CPMIPYNOZGUTQM-UHFFFAOYSA-N 398.326 4.396 0 40 GIAB COc1ccc([C@H](CNCc2ccccc2OCc2cccnc2)N(C)C)cc1 30545131 JHHHPHVRUXNKOZ-QHCPKHFHSA-N 391.515 4.062 0 40 GIAB Fc1cc(CSc2nnc(NC[C@H]3CCCO3)s2)c2ncccc2c1 31620164 QDSODGZKMXPJOY-CQSZACIVSA-N 376.482 4.109 0 40 GIAB Cc1cccc(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3cccc(Cl)c32)c1C 32095675 ZLKFWABARAZJRU-NRFANRHFSA-N 392.846 4.372 0 40 GIAB Cc1cccc(-c2noc(CSc3nncn3CCc3cccs3)n2)c1 32330743 TUTAGTUQIUDLPE-UHFFFAOYSA-N 383.502 4.233 0 40 GIAB CCc1ccc([C@H](NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)C(C)C)cc1 32741326 USZBRLJBCBXMBP-JOCHJYFZSA-N 378.472 4.030 0 40 GIAB Cc1cccc(OCC[S@](=O)Cc2nc(-c3cccc(Cl)c3)no2)c1 32801115 OVERIUXYXHPPAM-RUZDIDTESA-N 376.865 4.026 0 40 GIAB O=C(Nc1ccccc1O)c1nn(-c2cccc(C(F)(F)F)c2)c2c1CCC2 32826721 BILLPMFAKKLOJO-UHFFFAOYSA-N 387.361 4.338 0 40 GIAB O=C(NCc1ccc(Cn2cncn2)cc1)C1(c2ccc(Cl)cc2)CCCC1 32904432 QNKQUEYLLOCLIN-UHFFFAOYSA-N 394.906 4.108 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(CCOC)CCC3)cc1OCC 35588044 FIVLBBQMJBBCTR-UHFFFAOYSA-N 398.503 4.135 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 35597710 ORIPDKULJAUPKA-UHFFFAOYSA-N 384.386 4.426 0 40 GIAB O[C@@H](CN[C@@H]1CCSc2ccc(F)cc21)COCc1ccccc1Cl 36396213 YJZKYLICWBIDMW-MAUKXSAKSA-N 381.900 4.183 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1 43330297 ZPPANFVPSTWNPR-UHFFFAOYSA-N 399.800 4.419 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1N1CCCC1=O 44519713 NGJSCPHCYNURHF-OAHLLOKOSA-N 384.501 4.082 0 40 GIAB CC1(C)C[C@@H](NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc2O1 44918296 BFGXPLDWHHYHQE-GHTZIAJQSA-N 396.506 4.456 0 40 GIAB Cc1[nH]c(S[C@@H](C)c2nnnn2-c2ccccc2)nc1Cc1ccccc1 46875602 GWXSJGRSRUUSOK-HNNXBMFYSA-N 376.489 4.138 0 40 GIAB COc1ccc(Br)cc1NC(=O)c1ccn(-c2ccc(F)cc2)n1 48299242 ZWAYBDNYPSQRSE-UHFFFAOYSA-N 390.212 4.035 0 40 GIAB Cc1c(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)[nH]c2c1C(=O)CCC2 54342747 YVBBBDBEUQWUSY-UHFFFAOYSA-N 379.382 4.179 0 40 GIAB CN(c1ccc(NC(=O)c2c[nH]c(=O)c(Cl)c2)cc1F)C1CCCCC1 55411749 FYXHULSXWSNFGM-UHFFFAOYSA-N 377.847 4.189 0 40 GIAB CC(C)c1noc(CNc2ccc(C(=O)N3CCCC[C@@H]3C)c(Cl)c2)n1 55879525 CYYIUVUTYJEUHH-ZDUSSCGKSA-N 376.888 4.473 0 40 GIAB COc1ccc(NC(=O)CN[C@@H](c2ccccc2)c2ccc(C)cc2)c(OC)c1 57363680 KAPCKASUPGZWIU-DEOSSOPVSA-N 390.483 4.330 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)o1 57465302 JZOQHYNJTGIGTI-XLIONFOSSA-N 376.456 4.327 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](NC[C@@H]1CCCO1)c1ccccc1 58445839 LRRQTUSQZIUAFZ-ROUUACIJSA-N 379.287 4.442 0 40 GIAB CNc1snc(C)c1C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 61603769 QAQGJVVNNWPNRP-UHFFFAOYSA-N 379.485 4.025 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1OC 65091520 UWKAGFJDJALAGY-OAHLLOKOSA-N 391.895 4.182 0 40 GIAB O=C(CC1CCCC1)NC1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 66787639 RZDPLJHWDMEHGH-UHFFFAOYSA-N 397.544 4.111 0 40 GIAB COc1ccc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)cc1Cl 71761810 CVKWFLZTDVQCFZ-UHFFFAOYSA-N 382.869 4.183 0 40 GIAB Cc1cc(N2CCCCC2)ncc1C(=O)CCCCNC(=O)OC(C)(C)C 72219260 XDIKLKOCLOMCRG-UHFFFAOYSA-N 375.513 4.258 0 40 GIAB CC(C)COc1ccccc1[C@@H](CC(C)C)Nc1nn2c(=O)ccnc2s1 72307352 VVWWTXNDHAFQGI-MRXNPFEDSA-N 386.521 4.385 0 40 GIAB COc1ccc(NC(=O)c2sc3ccccc3c2[C@@H]2CCN(C(C)=O)C2)cc1 72352627 DMBQYQIAFYOJEA-OAHLLOKOSA-N 394.496 4.498 0 40 GIAB CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(Cc3ccccc3)C2)c1 72358357 CEOBGZWEAMDOFQ-NRFANRHFSA-N 386.499 4.482 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@@H](c1ccsc1)SCC(O)=N2 79481329 PTSLEZRQZMJDJA-MRXNPFEDSA-N 385.470 4.365 0 40 GIAB CCOC(=O)c1nc2c(s1)N(C(=O)Cc1ccc3c(c1)CCCC3)CCCC2 84800543 ZKZMLJZPLKKZEW-UHFFFAOYSA-N 398.528 4.111 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@H]1CNCc1ccc(Br)cc1 89212763 QBBQETBNQZYULA-INIZCTEOSA-N 383.330 4.328 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc3c4c(cccc24)CC3)CC1 95350300 PUQJWQNMYJKRMK-UHFFFAOYSA-N 381.476 4.023 0 40 GIAB CC(=O)c1c(F)cccc1N1CCC[C@H](CNC(=O)Nc2ccc(C)cc2)C1 95959191 AKNMOYNHWZLEJQ-QGZVFWFLSA-N 383.467 4.375 0 40 GIAB COc1ccc(C)nc1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 95963062 QDMRESHQSIFCLN-UHFFFAOYSA-N 390.365 4.164 0 40 GIAB Cc1ccc(S(=O)(=O)N2CC=C(c3ccnc4[nH]ccc34)CC2)cc1Cl 96008955 DTSYUQHABDPZEA-UHFFFAOYSA-N 387.892 4.003 0 40 GIAB CN(C)c1cccc(C(=O)Nc2ccccc2Cc2nc(-c3ccncc3)no2)c1 96357405 KXZKYEVWXCZMGF-UHFFFAOYSA-N 399.454 4.041 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1 100423509 KRELVSDFEMXNCM-PMACEKPBSA-N 381.545 4.177 0 40 GIAB COCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(Br)ccc21 100872537 GCZTXBQRAURPIO-ZPHPHTNESA-N 397.338 4.119 0 40 GIAB COc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4ccn[nH]4)C3)c(F)c2)c(F)c1 107232037 DGXYWZADMIGIEU-HNNXBMFYSA-N 397.425 4.383 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2C)c(Cl)c1 216413857 HRELGCQJHJBNSE-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc4ccccc4c3)n2)cc1 219033269 YKNOMFCSCBCJCJ-INIZCTEOSA-N 387.439 4.282 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219319169 YFIUTBIBVXUXQW-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccccc3C(C)(C)C)n2)cc1 222803091 BSFRGCVKCJWONI-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 222917971 HHLZOCIEZPRTMJ-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223725274 DZCLPCIAZSCLGQ-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224256491 FGIIKOYYHRLSMP-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB CCC[C@H](C)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224272213 PYHWNBLLZLLKSB-AWEZNQCLSA-N 394.924 4.084 0 40 GIAB COc1ccc(OCCNC(=O)c2ccccc2CCc2ccccc2)cc1 224280131 WKUJZVDKHAAZSA-UHFFFAOYSA-N 375.468 4.289 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 224637783 PZYMGCNFTSLSMI-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225607316 PRVAPHVSBRMOOA-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB Cc1cc(NC(=S)NC2(c3ccco3)CCCC2)ccc1N1CCCC1=O 225869752 LXRVQXALVJYZJL-UHFFFAOYSA-N 383.517 4.471 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253508278 AWVQXSVXAYIKEY-QZNBMULJSA-N 398.591 4.486 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 253617528 TVQDBRRFOFGWDS-MAHCDPGBSA-N 376.537 4.281 0 40 GIAB CC(=O)N[C@@H](c1ccccn1)[C@H]1CC[C@H](CNC(=O)CC2CCCCC2)CC1 257220773 DMBRYQRGCICZOI-TXTKFYIRSA-N 385.552 4.152 0 40 GIAB CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 408574524 RRIJFDXGWUGVKL-WYMLVPIESA-N 387.483 4.350 0 40 GIAB COc1cc(C(=S)NC[C@H]2CCCO2)ccc1OCc1ccc(Cl)cc1 408578210 WUPOVFJTGRZYRR-QGZVFWFLSA-N 391.920 4.372 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@H]2C1 408679089 GDKCSEVZNLMGDG-UXHICEINSA-N 388.467 4.401 0 40 GIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 408768522 GRMLTPOUKZHSIO-UHFFFAOYSA-N 394.581 4.052 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409246946 LNHMWICAXUICTC-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB CCCC1([C@H](O)C/C=C/[C@@H]2[C@@H](O)CC(=O)[C@H]2C/C=C/CCCC(=O)O)CCC1 504685875 HJVBXPOYFHMZAS-KFOUKRQZSA-N 392.536 4.031 0 40 GIAB C[C@H]1[C@@H](C(=O)O)CC[C@@H](C)N1Cc1cc(Br)cc2cccnc12 564739987 MQWRLDWBWJCSGQ-WQGACYEGSA-N 377.282 4.071 0 40 GIAB O=C(Nc1cccc2c1COCC2)N1CCC2(C=Cc3ccccc3O2)CC1 585102513 WJQYUYURHQPDQO-UHFFFAOYSA-N 376.456 4.232 0 40 GIAB CCn1nc(C)cc1C(=O)Nc1nc2c(Cl)cccc2n1CC(F)(F)F 671589110 WLLFVAJVGQUTLK-UHFFFAOYSA-N 385.777 4.029 0 40 GIAB O=C(NC[C@H](c1ccsc1)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1 675007752 NBQLFFBSBORFHF-CYBMUJFWSA-N 392.839 4.020 0 40 GIAB CC(C)c1ncc(S(=O)(=O)NCc2ccccc2Sc2ccccc2)[nH]1 1561238146 MZWKVMCCOTUFRE-UHFFFAOYSA-N 387.530 4.163 0 40 GIAB O=C(N1[C@H]2CC[C@H]1CC(n1ccnn1)C2)C1(c2ccc(Cl)cc2)CCCC1 1565520775 ONPMCQCYJRQGIN-ROUUACIJSA-N 384.911 4.138 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccco2)cc(-c2nc3ccccc3o2)c1O 623829 BNYGGSLBBHWBHP-UHFFFAOYSA-N 393.424 4.229 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(I)cc2)c(C)c1 683082 LBTDYXGYUNBXCD-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB Brc1cnc(Br)c(Br)c1Br 690053 YQDVKKYOINDLOQ-UHFFFAOYSA-N 394.686 4.132 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)CC(C)(C)C)s2)c1C 1381649 SLWTUNROSUFJCQ-UHFFFAOYSA-N 392.550 4.260 0 40 GIAB CCOC(=O)[C@H](C)n1cnc2scc(-c3ccc(OC(C)C)cc3)c2c1=O 1784794 HJOCGDLXGHRESD-ZDUSSCGKSA-N 386.473 4.036 0 40 GIAB COC(=O)c1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 2290807 MQWCPSBZNBTJNZ-QGZVFWFLSA-N 375.424 4.021 0 40 GIAB CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(C)C 2396891 PIWQAFGJGLGDBB-UHFFFAOYSA-N 385.533 4.466 0 40 GIAB Cc1nc(NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)sc1C 2788164 NYSOTAFFZFYNGJ-UHFFFAOYSA-N 380.832 4.038 0 40 GIAB COc1ccc(CCCNC(=O)COc2ccc(Cl)cc2Cl)cc1OC 3200115 HQOIDMRRILYCDD-UHFFFAOYSA-N 398.286 4.138 0 40 GIAB CC(C)N(C(=O)COC(=O)CCc1nc2ccccc2s1)c1ccccc1 3288983 KNVBAVGWFQMATK-UHFFFAOYSA-N 382.485 4.214 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2Cl)ccc1Br 3507311 TZVTZCRYPBZOSW-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1Br 3602735 CDVDFYFLFCFTFO-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN=C1SCc1cccnc1 4061197 QXOJLBLOUPIMRS-UHFFFAOYSA-N 389.908 4.024 0 40 GIAB COc1ccc([C@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccccc2)cc1 4393219 UAUORJPBSRRKLK-LJQANCHMSA-N 398.509 4.297 0 40 GIAB Cc1ccccc1-n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21 4479088 HASSTHJYFSQQHK-UHFFFAOYSA-N 385.254 4.246 0 40 GIAB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 4725800 YTNXBDRGDUEWNI-SILNSSARSA-N 393.446 4.293 0 40 GIAB CCOc1cc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C)ccc1O 4909333 YORLIFXFCBWLPI-LJQANCHMSA-N 383.835 4.009 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2cc3ccccc3[nH]2)c2ccccc2S1 5037027 XNAMAXQFEIGPKI-AWEZNQCLSA-N 380.469 4.242 0 40 GIAB O=C(c1ccccc1)[C@@H](Sc1nnnn1-c1ccc(O)cc1)c1ccccc1 5053358 JDNSRYPXMHMFCP-FQEVSTJZSA-N 388.452 4.084 0 40 GIAB O=S(=O)(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 5137601 XEWWXAGCPUUNQL-UHFFFAOYSA-N 384.935 4.046 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c1 5269645 UCWZJMUYPQQDBG-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB Cc1sc2ncn(Cc3ccc(C(=O)Nc4ccccc4)cc3)c(=O)c2c1C 5319533 ACMIBARZTMAVDK-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2)cc1 6082763 MUFAWNBDZUBAPZ-LBPRGKRZSA-N 377.473 4.124 0 40 GIAB COc1ccc(C(C)=O)cc1Cn1cnc2sc(-c3ccccc3)cc2c1=O 6111803 WUVJGJSHDWTKHW-UHFFFAOYSA-N 390.464 4.385 0 40 GIAB COc1ccc(-c2noc(CSc3nc4ccc(C)cc4[nH]3)n2)cc1OC 6408026 OLAIBAMAKNNPMV-UHFFFAOYSA-N 382.445 4.231 0 40 GIAB COc1ccc(CCC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1 6505783 UXIKWYXMEXSXJL-IBGZPJMESA-N 383.517 4.115 0 40 GIAB O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Sc1ccccc1 6507916 HCBSJYRBTWUVPA-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccccc2Br)oc2cccnc12 6659394 OXVFMEVVVZTAST-UHFFFAOYSA-N 389.205 4.019 0 40 GIAB FC(F)(F)Oc1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1 7368072 YXYVSVUMITWRAW-UHFFFAOYSA-N 397.422 4.231 0 40 GIAB Cn1nnnc1SCCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 7540499 UKGYBCKUKXPBOY-UHFFFAOYSA-N 398.319 4.049 0 40 GIAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccc(OCc2ccccc2)cc1 7601798 QFNYECJAWWLEOW-UHFFFAOYSA-N 389.484 4.325 0 40 GIAB Cc1[nH]c(C(=O)OCc2cc(-c3cccs3)on2)c(C)c1C(=O)OC(C)C 7815251 NJTNQRBHJXVMCR-UHFFFAOYSA-N 388.445 4.270 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc2cccnc12 8038847 WHCUOBXYJJIXQL-UHFFFAOYSA-N 383.455 4.472 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 8328185 OGSALOWWRMMUOF-UHFFFAOYSA-N 394.427 4.284 0 40 GIAB COc1cccc(-c2nn(Cc3ccccc3C)c(=O)c3nc(C)sc23)c1 8955922 PCCAWYIEKIRVKB-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB Nn1c(COc2ccccc2F)nnc1SCc1cccc2ccccc12 9254733 AMRZGNVIDNJNAH-UHFFFAOYSA-N 380.448 4.156 0 40 GIAB CC(=O)SCC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 9320458 SCRYQOCRMSBDCA-UHFFFAOYSA-N 396.493 4.259 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cnc(Nc3nc4ccccc4o3)nc2C)cc1 10157577 BUIZFGVHUGMQHW-UHFFFAOYSA-N 387.399 4.125 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C 10367417 GLRWZXQFKMFNRW-GFCCVEGCSA-N 388.876 4.001 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(F)cc4)c3)cn2n1 11693466 KNTFAFMOYDEYLK-UHFFFAOYSA-N 376.391 4.105 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCC2 11917153 JUBPGACKEJMZSN-UHFFFAOYSA-N 382.441 4.321 0 40 GIAB CSc1cccc(NC(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)c1 12167027 ZGVNMMHLYUYTBT-UHFFFAOYSA-N 398.459 4.078 0 40 GIAB CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3C)cc21 12180588 AHHPHKWDFAXMKJ-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB CN(Cc1ccccc1)Cc1nc(-c2cccnc2OC2CCCCC2)no1 12365418 HYXIMTUWOUZMEV-UHFFFAOYSA-N 378.476 4.475 0 40 GIAB Cc1ccc2cc(CNc3cccc(I)c3)c(=O)[nH]c2c1 12492433 LZQMGWGHJHGYCH-UHFFFAOYSA-N 390.224 4.053 0 40 GIAB COc1ccc(C(=O)NCCCn2ccc3ccccc32)cc1Br 12563396 WVGLZJSNVGBHTQ-UHFFFAOYSA-N 387.277 4.233 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@@H]2CCSc3c(F)cccc32)c(C)n1 12980443 XZFOHQZIGDGVQP-MRXNPFEDSA-N 391.537 4.240 0 40 GIAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 13059960 WTBRUQAPKXLOJI-UHFFFAOYSA-N 382.441 4.238 0 40 GIAB COc1ccccc1-c1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 13690362 OEZPUOXOWSDMJB-UHFFFAOYSA-N 391.496 4.201 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(OC(F)(F)F)cc1 14128788 FDEHEONDEQICAD-INIZCTEOSA-N 382.382 4.135 0 40 GIAB CCCCc1ccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 14197484 QMNXJVWMZGGFKB-UHFFFAOYSA-N 378.394 4.157 0 40 GIAB Cc1cc2ccccc2n1CC(=O)Nc1cc(Cl)ccc1N1CCOCC1 14671113 JJNDESZMAJLMAI-UHFFFAOYSA-N 383.879 4.078 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)CC2)c1 16281456 RXBRHSSUESDJAY-IBGZPJMESA-N 380.532 4.409 0 40 GIAB CCOc1ccc2sc(NC(=O)c3nc(SC)ncc3Cl)nc2c1 16742279 WHTCCLGFGXCFPK-UHFFFAOYSA-N 380.882 4.113 0 40 GIAB O=C1[C@H]2[C@H]3CCCC3=C3CCC[C@H]3[C@H]2C(=O)N1c1ccc(Br)cc1 18122201 AMMVIZFGDOYNHG-USTZCAOPSA-N 386.289 4.465 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2c1 19717694 FNUGEJVMHJOOEI-HNNXBMFYSA-N 378.472 4.284 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20144617 RTEKMLZHZJXHNN-UHFFFAOYSA-N 375.783 4.249 0 40 GIAB Cc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccccc3Cl)s2)cc1 20367900 SGONQNVRKNNZSB-UHFFFAOYSA-N 386.864 4.200 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)ccc1Cl 20485637 NZLFUSNYSKFTIV-KRWDZBQOSA-N 379.815 4.452 0 40 GIAB O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2Cl)o1 21446938 DRNNYEUMHWBXAS-UHFFFAOYSA-N 381.771 4.011 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1 21673127 ZNLOYAGGUZYFGL-HSZRJFAPSA-N 391.515 4.249 0 40 GIAB O=C(NCC1(c2cccs2)CCCCC1)C(=O)Nc1ccc(F)c(Cl)c1 21690517 USQORPWOHIUOGO-UHFFFAOYSA-N 394.899 4.497 0 40 GIAB CCCn1c(SCc2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O 23944874 NQLSBJQMMBABOM-UHFFFAOYSA-N 392.912 4.433 0 40 GIAB Cc1cc(O[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(C(C)C)n1 27795831 DNNMPJQBYWLQJO-ZDUSSCGKSA-N 382.719 4.146 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cnn(Cc2cccc(Cl)c2)c1 28220560 DUPTWNAIWQMDMO-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB O=C(Nc1ccccc1)N(Cc1nc2n(n1)CCCCC2)c1ccc(F)cc1 28527649 RHSDPXVXWSEEAO-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB CC(C)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1 29377192 SLNIBRSMZUXUIL-FQEVSTJZSA-N 376.456 4.383 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 31852100 YAEGCTCHYOYHJZ-AQDCRGGLSA-N 380.557 4.333 0 40 GIAB C[C@@H](CC(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32374170 DOIYPKOLJSACSB-LAUBAEHRSA-N 386.923 4.023 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1ccc(-c2ccccc2)cc1 32674613 XPGMNNJSBYGTDL-DYESRHJHSA-N 376.500 4.322 0 40 GIAB COc1cccc(CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c1 32691316 SHQTYIUNSIMYCT-AWEZNQCLSA-N 386.496 4.330 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2cccc(F)c2)C3)c1 35312801 BKYJTPJJZCOJLQ-SEJPIABJSA-N 395.478 4.482 0 40 GIAB Cc1cc(C)cc(NC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 35314119 KBBASUKAHJBFHX-UHFFFAOYSA-N 394.471 4.201 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@H](O)c1ccccc1)CC2 35399961 FJFFCYJYGDSGJR-CVDCTZTESA-N 395.524 4.446 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1 36717864 OEGDUJFIAAMPKJ-UHFFFAOYSA-N 383.407 4.474 0 40 GIAB Cc1cccc(OCc2nnc(SCc3noc(-c4cccs4)n3)o2)c1 40012308 VSWSFEMODONHMG-UHFFFAOYSA-N 386.458 4.361 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](C(=O)N(Cc2ccco2)Cc2cccs2)C1 40059823 ORXWNZYFDMJXKP-MRXNPFEDSA-N 398.484 4.015 0 40 GIAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1)c1cccc(F)c1 40130419 BUZWWJFNLNVVDX-INIZCTEOSA-N 397.471 4.291 0 40 GIAB COc1ccccc1[C@H]1CC(O)=Nc2c(C(=O)O)cn(-c3cccc(F)c3)c21 44901647 NFIYWDLOYMGDSD-OAHLLOKOSA-N 380.375 4.447 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(OCc2ccncc2)c1 48208406 LAUQCDIJZZMFGV-UTKZUKDTSA-N 383.492 4.377 0 40 GIAB CN(Cc1cccc(OC(F)F)c1)C(=O)c1csc(-c2ccccn2)n1 58227658 JVWASSJNQYTYNB-UHFFFAOYSA-N 375.400 4.079 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)cc1F 69737553 JGZYHWIKTIWDSW-VHSXEESVSA-N 394.472 4.012 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)c2ccc(I)cc2)cc1 70134356 HEIJDZIXCRQMPY-GFCCVEGCSA-N 379.241 4.345 0 40 GIAB Cn1c(CNc2ncc(-c3cnccn3)c(-c3cccs3)n2)nc2ccccc21 72338760 XYKVBBSQOQIKKU-UHFFFAOYSA-N 399.483 4.161 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1 72348772 NMMMRMMXBCZEKB-GOSISDBHSA-N 383.923 4.204 0 40 GIAB Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)c4ccccc4)CCNC3=O)cc2)c1 72391035 TYEOEJCSPZOEPW-XMMPIXPASA-N 398.506 4.093 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2cc(C)ccc2C)sc2c1CCCC2 72414568 MWKXCLHXEKSOLT-UHFFFAOYSA-N 393.530 4.221 0 40 GIAB O=C(NCc1nn(-c2ccccc2)c2c1CCC2)c1ccc(C(F)(F)F)cc1 84572725 OEBFCTZGFKLTPG-UHFFFAOYSA-N 385.389 4.310 0 40 GIAB CCOC(=O)c1sc(NC(=O)[C@@H]2SCCc3sccc32)nc1C(C)C 89984818 AIVMBBOJYQFGOL-CYBMUJFWSA-N 396.559 4.474 0 40 GIAB Cc1ccc(NC(=O)NCC(C)(C)c2ccncc2)c(OC[C@H]2CCCO2)c1 91987926 LHOUILSOOVREOE-GOSISDBHSA-N 383.492 4.047 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482299 AZWWBSOAKYWEFR-LLVKDONJSA-N 392.242 4.127 0 40 GIAB Cc1ccc(CN2CCC3(CC2)NCCn2c(-c4ccccc4)cnc23)s1 96037101 PUPQSGVDZNSLFN-UHFFFAOYSA-N 378.545 4.015 0 40 GIAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(O)cc1 96114977 KQBKRDOXTBYKAS-KNQAVFIVSA-N 399.402 4.030 0 40 GIAB biogenic Cc1ccc(CN2CC[C@]3(COCc4c(C)nc(-c5ccccc5)nc43)C2)cc1 96244648 SYFWBXDTNVZPNY-RUZDIDTESA-N 385.511 4.434 0 40 GIAB O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 100011849 RAQPAPMBITVVOX-FJAKRLOMSA-N 377.440 4.024 0 40 GIAB Cc1ccccc1NC(=O)[C@H]1C(=O)N(C)[C@]23CCCC[C@@H]2[C@@H]1c1ccccc1O3 100632516 MMLUGARTGRZYLY-UHDDLCQXSA-N 390.483 4.084 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1ccc(C)c(C)c1)CC(C)(C)O2 219518918 CCXDGKIEWWLQGF-OXQOHEQNSA-N 383.488 4.498 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1ccc(C)cc1C)CC(C)(C)O2 219534410 CJSYLOFEXNJXAA-VQIMIIECSA-N 383.488 4.498 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219600174 CHUUROXMFOJNPY-LJQANCHMSA-N 379.460 4.169 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 222775182 CCHGVDUGAHCZSM-VQTJNVASSA-N 380.517 4.134 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223894597 HYJXGAZNADYTAN-SFHVURJKSA-N 396.506 4.153 0 40 GIAB O=C(CSCc1ccccc1F)NCc1cccc(CN2CCCCC2)c1 224695794 RAGYGHRGTZDUKA-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1C1CCCC1 225008489 UNDOXZXZNXCDMJ-SFTDATJTSA-N 389.528 4.182 0 40 GIAB Cc1cc(NC(=S)N[C@@H](C)CCc2ccccc2)ccc1N1CCCC1=O 225515909 RSWLFWZYRCOEIK-KRWDZBQOSA-N 381.545 4.430 0 40 GIAB COc1ccc(Nc2ncncc2-c2nc(-c3ccsc3)no2)c(OC)c1 225579492 BVAKDNKUHKYCFC-UHFFFAOYSA-N 381.417 4.016 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccco5)C4)nn3c2)c1 306126696 FCLXPJWTBGDZTN-IBGZPJMESA-N 388.471 4.378 0 40 GIAB CCCCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1CCCC1)C2 585106605 CRMDKJGZEOTPIZ-HSZRJFAPSA-N 378.520 4.110 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)Cc2csc(C)n2)Cc2ccccc21 643553293 JRWZTVFGONDYBU-UHFFFAOYSA-N 399.560 4.340 0 40 GIAB Cc1sc([C@H](C)NC(=O)N2CCO[C@H]3C[C@H]32)nc1-c1ccc(Cl)cc1 644189129 FWSFAANCPZAPTN-VQISRLSMSA-N 377.897 4.016 0 40 GIAB Cc1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)s1 1615154369 FJJSZTYVRNFKFB-QAPCUYQASA-N 387.524 4.419 0 40 GIAB CCOc1ccc(Oc2c(C)oc3cc(O[C@H](C)C(=O)O)ccc3c2=O)cc1 941307 OEHQEASJPCRGBM-CYBMUJFWSA-N 384.384 4.144 0 40 GIAB biogenic CCc1ccccc1NC(=O)Nc1cccn(Cc2cccc(OC)c2)c1=O 1354184 WXCYMEPRCGPIEU-UHFFFAOYSA-N 377.444 4.112 0 40 GIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C(C)=O)[C@@H]3CC[C@@H]2C1 2563197 TVQDBRRFOFGWDS-TZXQKUFUSA-N 376.537 4.281 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2ncnc3sc(C)c(C)c23)cc1 2619332 PDJBREIFXBHQGZ-ZDUSSCGKSA-N 387.530 4.114 0 40 GIAB COc1ccc(CCNC(=O)COc2ccc(Cl)c3ccccc23)cc1OC 3256421 DWIPMSRWDBUKDQ-UHFFFAOYSA-N 399.874 4.248 0 40 GIAB C[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 3409075 LSNWDZXRSJHCDO-MRXNPFEDSA-N 398.478 4.274 0 40 GIAB O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccc2c(c1)OCO2 3412445 GTSWUSWYHYAVQN-UHFFFAOYSA-N 388.445 4.409 0 40 GIAB Cc1c(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)nc2ncccn12 4033240 VXCBINQFDZFYSY-UHFFFAOYSA-N 398.875 4.159 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 4132589 ABBXLOORHQHRNC-UHFFFAOYSA-N 397.544 4.415 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1 4138355 ZCKBJINOSOLPOX-UHFFFAOYSA-N 377.473 4.003 0 40 GIAB CCc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)OCCO4)s2)cc1 4292111 VTJVHUUSXPOKET-UHFFFAOYSA-N 380.469 4.320 0 40 GIAB COc1cc(Br)cc2cc(C(=O)NC3CCCCCC3)c(=O)oc12 4539614 NJRKNDBIIRSOCJ-UHFFFAOYSA-N 394.265 4.017 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 4723960 CHZVLMRFOYNWKP-OPAMFIHVSA-N 382.529 4.379 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cccn(Cc3c(F)cccc3Cl)c2=O)cc1 5269506 QOCLCXOKPFGSEO-UHFFFAOYSA-N 398.821 4.144 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)ccc12 5454412 WCLBASQDDCQTMI-KSKOPSKJSA-N 395.499 4.201 0 40 GIAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(Nc2ccccc2)=N1 5804582 YGYQJACBRLLKIM-AWEZNQCLSA-N 394.283 4.432 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1Cl 6100417 AKRNQKXUWJSNGU-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB O=S(=O)(NCCSCc1ccccc1Cl)c1ccc(Cl)cc1 6222404 QCYQPKMTMYIRRD-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccc2c(c1)NC(=O)CS2 6405614 UEPHKJGSFHBVAE-UHFFFAOYSA-N 381.284 4.310 0 40 GIAB C[C@H](CCCNC(=O)Nc1ccc(F)cc1)CNC(=O)Nc1ccc(F)cc1 6416351 JINHQKMLODGJFL-CQSZACIVSA-N 390.434 4.324 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1 6426297 XIGHWNWEBFSHTH-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)NC(c2ccccc2)c2ccccc2)cc1 6553453 QOWZIOYFGCTHQP-UHFFFAOYSA-N 393.508 4.065 0 40 GIAB CCOc1ccc(NC(=O)Cn2nc(COc3cccc(C)c3)oc2=S)cc1 6963095 FKESRCVQFDUVHR-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB O=C(CNC(=O)c1cccs1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 6967592 AVKQDZVYHOTZEP-UHFFFAOYSA-N 397.525 4.119 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1Cc1ccc(F)cc1 7235237 PWZHYTJVGHBOMB-UHFFFAOYSA-N 398.507 4.273 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1 7492072 WKEHZZVOZJEFQZ-UHFFFAOYSA-N 393.314 4.153 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CN1C(=O)S/C(=C\c2cccs2)C1=O 7786948 BIGPNYFRAVXBQE-ZSOIEALJSA-N 392.889 4.385 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(C)cc2C)sc2c1CCCC2 8041644 RZAKOQUJDDJVME-AWEZNQCLSA-N 387.501 4.436 0 40 GIAB COc1cc(NC(=O)C(F)(F)F)ccc1NC(=O)c1cc2ccccc2o1 8071185 IGMCKINYDPKNHC-UHFFFAOYSA-N 378.306 4.195 0 40 GIAB O=C(CNc1ccc2ccccc2c1)Nc1cc(Cl)ccc1-n1cncn1 8132026 QFIJRKOSZFCCRG-UHFFFAOYSA-N 377.835 4.125 0 40 GIAB COCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 8265790 YURPUKHTDAUQRT-UHFFFAOYSA-N 393.468 4.094 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1 8471347 UGDYIDLNEFVZDJ-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)NCCc1ccccc1 8567426 CUIRQDNATLKYRU-LBPRGKRZSA-N 382.685 4.229 0 40 GIAB Cc1cccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccc(F)cc3)n2C)c1 8734955 MNAUOLSXWCTEOR-SFHVURJKSA-N 396.491 4.042 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 9107376 YVYARALNNFGQJI-UHFFFAOYSA-N 386.451 4.184 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)c1ccc2c(c1)nc(Cn1cccn1)n2C 9356281 RKLHQMVVOCXBCT-UHFFFAOYSA-N 393.878 4.025 0 40 GIAB C[C@H](Cc1ccc2c(c1)OCO2)c1nc2cnccn2c1NCc1ccccc1 12113898 TVTFYXUUTNIIOJ-MRXNPFEDSA-N 386.455 4.416 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Cc1coc2c(C)c(C)ccc12)N(C)C 12600484 GKUSXDGGHDOYFC-HXUWFJFHSA-N 380.488 4.020 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)NCCc1ccc(C(F)(F)F)cc1 12974851 ZACBPRKIUPFEBV-UHFFFAOYSA-N 391.418 4.125 0 40 GIAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O 12975241 PUOTVQNRGQHLHK-LLVKDONJSA-N 379.243 4.136 0 40 GIAB CCN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1cc(Cl)ccc1Cl 13038719 OPVDUPVHDBHZAG-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB CCOC(=O)[C@@H]1CCCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1 13076285 GYOPGVTVUHNRBA-XMSQKQJNSA-N 390.483 4.367 0 40 GIAB CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)[C@@H](c2ccccc2)C1 14075478 FPZGPPIDKJQLDD-HSZRJFAPSA-N 398.572 4.412 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 14795939 NIIUSPHGPQPDFV-UHFFFAOYSA-N 388.467 4.372 0 40 GIAB O=C(NC1CCCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 17917388 XAMNCOMEQUGLGT-UHFFFAOYSA-N 378.519 4.002 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)n1 19286818 MKVFMFQRXAWSPO-INIZCTEOSA-N 394.425 4.145 0 40 GIAB Clc1ccc(CN2CCC(c3nnc(-c4cnccn4)o3)CC2)cc1Cl 19292883 NILRIPZANJRJIC-UHFFFAOYSA-N 390.274 4.213 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(=O)N(C)C)C1 19498671 HLGPAJNSIXUBAH-QFIPXVFZSA-N 384.545 4.065 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)CC2CCCC2)c1C 19558377 FHQBQZZDBDJZTN-GOSISDBHSA-N 397.523 4.058 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCC(Cn2ccnc2C)CC1 19716814 RMCNUDIHNNTUNL-UHFFFAOYSA-N 378.520 4.079 0 40 GIAB Cc1cccc(NC(=O)CCN2CCN(Cc3cccc4ccccc34)CC2)c1 19900010 YJYIHKNDTGPAAU-UHFFFAOYSA-N 387.527 4.295 0 40 GIAB Cc1ccc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCCO4)cs2)cc1 20012003 JUEPUTZCQBIPJD-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB CC(C)CCC(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20151353 SUFGWLKUAXWRKV-UHFFFAOYSA-N 380.897 4.342 0 40 GIAB CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(F)cc1)C3 20671517 LOOSYAXERVSPSB-CQSZACIVSA-N 384.480 4.314 0 40 GIAB COc1ccc2nc(NC(=O)CSc3ncnc4ccsc34)sc2c1 22188188 HUZXZIPKCSFDTK-UHFFFAOYSA-N 388.499 4.040 0 40 GIAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccccc1OC(F)F 22418309 OGXGTHDMVSIYML-UHFFFAOYSA-N 375.293 4.159 0 40 GIAB O=C(NCCc1nnc2ccccn12)c1ccccc1SCc1cccs1 22694839 UCMXEZUKQZIJDL-UHFFFAOYSA-N 394.525 4.056 0 40 GIAB Cc1sc2nc(-c3ccccn3)nc(N(C)CCO)c2c1-c1ccccc1 22796420 CTKWWDAKEDUFHP-UHFFFAOYSA-N 376.485 4.157 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)NC[C@H](c1ccco1)N1CCCCC1 22917029 RPAQNJHCNHIHAG-GOSISDBHSA-N 379.460 4.200 0 40 GIAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)Cc4cccc(C)c4)cc3c2=O)cc1 23143804 YCVAPXCFPSCEEN-UHFFFAOYSA-N 397.478 4.492 0 40 GIAB Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)c1ccccc1 23267200 YPVDKXRIZSTWOL-UHFFFAOYSA-N 382.441 4.018 0 40 GIAB CCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)c1ccccc1 28226450 WYRZIAWFQSYVSG-UHFFFAOYSA-N 398.260 4.149 0 40 GIAB COc1cccc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Cl)c1 28573654 RMSUUKQEUFZCMK-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc2c(c1)OCCCO2 30679272 ZRANGCPBVVEWIV-UHFFFAOYSA-N 394.427 4.284 0 40 GIAB COc1ccc(-c2nc(CS[C@H](C)C(=O)Nc3cc(C)on3)cs2)cc1 31413651 ZMKOPYSTCGTIRW-GFCCVEGCSA-N 389.502 4.376 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3cnccc3o2)c(O)c1 32092580 VKAKMCDOXURYSL-UHFFFAOYSA-N 379.803 4.430 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCCN3CCc4ccccc4C3)ccc2c1 32787381 FYMVHMAEFYJWIE-GOSISDBHSA-N 388.511 4.126 0 40 GIAB O=C1CCc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2N1 32836630 RGYXGYMJRZFZSC-UHFFFAOYSA-N 391.496 4.201 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1OCC 32906506 YKLMFNBQLIEBGD-UHFFFAOYSA-N 396.487 4.362 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1C 32924233 CXPQHIMMEDWDFO-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 38857657 BRLSGAZOWKHKTB-KRWDZBQOSA-N 385.895 4.149 0 40 GIAB CC(C)OCCCNC(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38858615 PEAMTKRYZYRZME-HNNXBMFYSA-N 387.351 4.137 0 40 GIAB C[C@H](CCc1ccc(O)cc1)NC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40104451 ZMHBZTSHQBXCAD-OAHLLOKOSA-N 393.443 4.380 0 40 GIAB Cc1cccc(NC(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 42023769 NTTBTERRNNADBI-UHFFFAOYSA-N 399.454 4.094 0 40 GIAB COc1ccc(CCNC(=O)N(Cc2ccsc2)Cc2ccccn2)cc1 44446212 KPQUYHPCAQXNQW-UHFFFAOYSA-N 381.501 4.106 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1 44884196 NQVMJTYKLFKXSJ-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB CC(C)NC(=O)N1CCC(C(=O)Nc2ccc3c(c2)oc2ccccc23)CC1 47108733 NJMMPRJDENXRFX-UHFFFAOYSA-N 379.460 4.355 0 40 GIAB C[C@@H](NC(=O)COc1cccc(F)c1)c1cccc(OCc2ccccn2)c1 53323998 KPNBROYRJKQMKR-MRXNPFEDSA-N 380.419 4.056 0 40 GIAB Cc1ccc([C@@H](CNC(=O)Nc2ccc(C)cc2Br)N(C)C)cc1 58055162 ZQIYTIGXHDILIX-GOSISDBHSA-N 390.325 4.490 0 40 GIAB CCOc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Br)c1OC 58406546 NPAHTKCPQUMCRT-SNAWJCMRSA-N 384.251 4.182 0 40 GIAB O=C1CC2(CCCCC2)Oc2cc(OS(=O)(=O)c3cccs3)ccc21 65793552 QFMHYWRZQMFQLD-UHFFFAOYSA-N 378.471 4.184 0 40 GIAB C[C@H](OCCCNC(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccccc1 67041777 BSIYEXASUITJHS-UWJYYQICSA-N 386.467 4.077 0 40 GIAB Cc1ccc(Cn2c(=O)n(-c3cccc(F)c3)c(=O)c3sccc32)cc1C 67258254 MDYWTVPIAGNQIZ-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccccc1F)N1CCOCC1 67288358 LATGGOKASCDYHW-UHFFFAOYSA-N 399.853 4.112 0 40 GIAB O=C(Nc1ccnn1C1CCCCC1)c1ccc(I)cc1 69490531 HLZAVCRLGXUCET-UHFFFAOYSA-N 395.244 4.245 0 40 GIAB Cc1noc(C)c1Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1 71283456 BGIOSNUHCUPBOV-UHFFFAOYSA-N 380.260 4.355 0 40 GIAB O=C(CCn1ccc2ccc(OCc3ccccc3)cc21)Nc1nncs1 71285247 HIZDANRYYITBCH-UHFFFAOYSA-N 378.457 4.101 0 40 GIAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)c[nH]c12)NCc1cccs1 71328184 FWDZDAKZTGLZDZ-UHFFFAOYSA-N 398.488 4.234 0 40 GIAB C[C@H](C(=O)Nc1ccccc1)[S@](=O)Cc1csc(-c2ccc(F)cc2)n1 71801134 AEPFNAONXGWAOP-SRGMZFCMSA-N 388.489 4.225 0 40 GIAB CN(C)Cc1c(C(=O)NCCc2nc3cc(F)ccc3s2)oc2ccccc12 79095338 AXOLJAIGZCOSNS-UHFFFAOYSA-N 397.475 4.216 0 40 GIAB CN(Cc1nc2cc(Cl)ccc2s1)[C@H]1CCN(c2ccccc2F)C1=O 79103789 CTAXVPHMAWBJHT-INIZCTEOSA-N 389.883 4.326 0 40 GIAB O=C(NC1CCCCCCC1)[C@H]1CCN(c2ccccc2Br)C1=O 84505967 XUZZEOMYRDCSBU-OAHLLOKOSA-N 393.325 4.031 0 40 GIAB CCC(CC)NC(=O)Nc1c(-c2ccc(Br)cc2)c(C)nn1C 89943179 BSCDKYJVFYJFSP-UHFFFAOYSA-N 379.302 4.468 0 40 GIAB COC(=O)c1ccccc1C(=O)N1CCC(CSc2ccc(OC)cc2)CC1 90608269 SPOFVINIPLPTFK-UHFFFAOYSA-N 399.512 4.126 0 40 GIAB Cc1cc(NC(=O)c2cn(-c3cccc(Cl)c3)nn2)ccc1Br 90610274 GJTPHUVUMLTPMK-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3nc(-c4ccco4)cs3)c2C2CC2)cc1 95957788 OOFIRTCWZYPRMS-UHFFFAOYSA-N 391.456 4.422 0 40 GIAB COc1ccc(CN2CCC(c3nc4ccc(-c5ccncc5)cn4n3)CC2)cc1 96038249 LCOOKPIBMOGXNR-UHFFFAOYSA-N 399.498 4.180 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21 96053051 VNGWBKKZMQIKHU-OAQYLSRUSA-N 391.559 4.361 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@H](C)c2ccc3c(c2)CC(=O)N3)s1 97011599 ZANRMYYAJQJEDC-CYBMUJFWSA-N 392.484 4.496 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c(C)c1 218923533 GCWKCYARFBZHTG-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1OC 219044016 FCHVIEMGKQQRRV-QGZVFWFLSA-N 393.483 4.373 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 219554323 UKLZYDFHROCQAM-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)NCCCOC(C)C)ccc32)c1 223085100 WQIPITLQBCMNMJ-UHFFFAOYSA-N 394.515 4.133 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223582704 RYXQXOCDXBKVLJ-IBGZPJMESA-N 396.531 4.051 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224125324 IMVXCOFYQXRDTE-JOCHJYFZSA-N 396.531 4.132 0 40 GIAB CCOc1ccc(C(=O)N2CCN(C)CC2)cc1COc1ccccc1C(C)C 224569226 LUIDEGHWENYZID-UHFFFAOYSA-N 396.531 4.175 0 40 GIAB CCOC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc2ccccc2c1 225043268 GLSUGVJYEOQCIU-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225643158 PDDQHYYARIVIGJ-KRWDZBQOSA-N 397.544 4.184 0 40 GIAB Cc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 225771834 FJJVMBPOIAQFFY-UHFFFAOYSA-N 383.561 4.263 0 40 GIAB COc1ccc(NC(=S)NCc2nc(-c3ccc(C)cc3)no2)cc1Cl 225816330 IYFAVNWCPGFCNM-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1 253508520 RIGYQZYGTOVKFZ-UYZNIWKOSA-N 384.564 4.178 0 40 GIAB CO[C@H]1CCN(c2ccc(C(=O)N3CCCC[C@H]3CSC(C)(C)C)cc2)C1 390830630 MIHBJMLVMBLUEG-PMACEKPBSA-N 390.593 4.438 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc2ccccc2c1 408554502 SLMSQJCMHMWVDI-MRXNPFEDSA-N 396.512 4.016 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1 408623976 ABXILWCOLQIFTP-HNNXBMFYSA-N 383.517 4.201 0 40 GIAB Cc1ccc(NC(=O)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 409338247 GNAYGSUGHSQQKM-UHFFFAOYSA-N 386.908 4.250 0 40 GIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NCCC3CCCC3)C2)cc1 549082450 RVMZAOGXYNGKRF-IBGZPJMESA-N 386.540 4.118 0 40 GIAB O=C(c1csnn1)N1C[C@@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 572480750 MHGIFRSSVDJYJM-HNNXBMFYSA-N 397.422 4.083 0 40 GIAB Cc1cccnc1-c1noc(-c2ccccc2OCCN2CCCC[C@@H]2C)n1 585084079 UNNBIADWTUBJIG-KRWDZBQOSA-N 378.476 4.360 0 40 GIAB Cc1nc(NC(=O)NCc2c(C3CC3)cnn2C)sc1Cc1ccc(F)cc1 667095772 CJVXXVNKSJVWOO-UHFFFAOYSA-N 399.495 4.114 0 40 GIAB COc1cccc2cc(C(=O)N3CCC[C@H](COc4ccnc(C)c4)C3)oc12 1775970139 CWHOTQZPHLQIGS-INIZCTEOSA-N 380.444 4.076 0 40 GIAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 1078193 QYGXVSICVTYTTE-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB c1cc2c(cc1CSc1nnc3c4c5c(sc4ncn13)CCCC5)OCO2 2294513 VPDCUSGEBUPFHL-UHFFFAOYSA-N 396.497 4.239 0 40 GIAB Cc1nc2ccccc2n1C[C@H](O)COc1ccc(C(=O)c2ccccc2)cc1 2709718 FCEZHFTVDRLEJQ-FQEVSTJZSA-N 386.451 4.016 0 40 GIAB CCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(Cl)ccc4C)nn23)c1C 2797916 GJSVDWRXHQKONX-UHFFFAOYSA-N 394.866 4.135 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N(C)c1ccccc1 3385232 CHHONJSGXMXZTL-OAHLLOKOSA-N 378.501 4.288 0 40 GIAB Cc1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)no1 3407024 QCEFDMJPKBHHDF-UHFFFAOYSA-N 398.922 4.344 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCC3)N1CCCc2ccccc21 3562720 LTSCJZMDXNSUHK-UHFFFAOYSA-N 381.526 4.252 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CNc3ccc(C)cc3)C2=O)c(OC)c1 3658801 DIOJGGPLMNYBQL-ZDLGFXPLSA-N 384.457 4.118 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 4077954 SNKNMEXXBCYMDN-UHFFFAOYSA-N 392.550 4.260 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c(OC)c1 4488148 AQTYYXIKPQISMT-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(Cl)cc1 4675637 HTMRONPUUXEHDL-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3ccc(Br)cc3)c2=O)c1 5269635 VIRKJOLQKOQMOA-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 5425584 XUGKMSDVFOJSSA-WCQYABFASA-N 382.247 4.275 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 5536988 OKHAEUQYKDKELK-LJQANCHMSA-N 390.439 4.001 0 40 GIAB COc1ccc(-c2nc(CSc3nnc4ccccn34)cs2)cc1OC 6170971 IZTVYEWRVNSHII-UHFFFAOYSA-N 384.486 4.162 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)c2nc3ccccc3n21 6662320 FKZYQGLPRHICER-NRFANRHFSA-N 396.450 4.153 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC)c(OC)c3)s2)cc1 6764296 VDGMTKYSOMVWHI-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc(Cl)c1 6931764 PXRFQDCEQSMEFX-SNVBAGLBSA-N 383.864 4.279 0 40 GIAB Cc1cc2nc(CSc3ccccc3NC(=O)c3ccccc3)cc(=O)n2o1 7007220 AMNBYLZQDMPSIF-UHFFFAOYSA-N 391.452 4.141 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(C)C)cc2)C1=O 7070914 QELVAZTWSDQVNU-AYCSXLNKSA-N 391.489 4.099 0 40 GIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccccc1F 7236341 AFAVTYBPLKUZRR-UHFFFAOYSA-N 391.855 4.162 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 7279476 IAQLAQTZCKZSQH-UHFFFAOYSA-N 378.394 4.495 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)cc1 7428321 ZMZOWNJRTMUAAO-UHFFFAOYSA-N 375.471 4.187 0 40 GIAB COc1cccc(NC(=O)[C@H](Sc2nnc(C)n2C2CC2)c2ccccc2)c1 7617371 XUXRQABVFJXMTH-LJQANCHMSA-N 394.500 4.402 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccccc3Cc3ccccc3)cc2)CC1 7988832 SQDWLYBPQSOWEZ-UHFFFAOYSA-N 385.511 4.282 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 8007105 VLOKJLGKJACJOW-UHFFFAOYSA-N 375.472 4.382 0 40 GIAB Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC(C)C)cc1 8586873 MYROIJNJDWLQAP-UHFFFAOYSA-N 383.517 4.040 0 40 GIAB O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 8724422 DRPUNEDDYBSURL-UHFFFAOYSA-N 390.458 4.148 0 40 GIAB COc1ccc(-c2nn(Cc3ccc(C)cc3)c(=O)c3nc(C)sc23)cc1 8955416 QJZOEHRBXKOOIQ-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)CC(C)C)cc1 9237445 TVUYJEQLGVQYMC-UHFFFAOYSA-N 378.472 4.144 0 40 GIAB COc1ccc(Nc2nc(C(=O)N3CCc4ccccc43)cs2)cc1OC 9240259 CCNFGSQBXGETEC-UHFFFAOYSA-N 381.457 4.107 0 40 GIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(Cc1coc(-c3cccs3)n1)C2=O 9336550 WCNYXASIMCUMBJ-UHFFFAOYSA-N 387.505 4.430 0 40 GIAB CCCCCCNC(=O)N1CC=C(c2c(OC)cc(OC)cc2OC)CC1 9579219 KZTVUBHJZSWRAS-UHFFFAOYSA-N 376.497 4.091 0 40 GIAB O=C(c1ccc(-c2nnco2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9596172 UMYGFWZNMGDVLD-MRXNPFEDSA-N 376.441 4.324 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 9709751 XCFMKZTWGWGSIS-UHFFFAOYSA-N 397.866 4.125 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1 9762496 AFCMDWJOHDAIIW-DHIUTWEWSA-N 394.515 4.406 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nc(-c2cccs2)n[nH]1 10217191 FJNWJONTNHAZSE-UHFFFAOYSA-N 398.469 4.213 0 40 GIAB O=C(COC(=O)CCc1ccccc1)Nc1ccc(Br)cc1Cl 10250997 AKIDAQFFGYMHOF-UHFFFAOYSA-N 396.668 4.217 0 40 GIAB COc1cc(NC(=O)c2sc3nc(C)cc(C)c3c2C)cc(OC)c1OC 10509018 YZXGDQYYCFUHJF-UHFFFAOYSA-N 386.473 4.500 0 40 GIAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)N2CCCC2)CCOCC1 12231497 ZFLHYFIGWGZGAL-UHFFFAOYSA-N 397.490 4.463 0 40 GIAB Cc1nn([C@H](C)CC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c(C)c1C 12290179 PHUXYHVDBOOLSV-GFCCVEGCSA-N 384.911 4.479 0 40 GIAB O[C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3cccs3)nn21 12336925 SHZIWDHKVLDJTC-KRWDZBQOSA-N 382.445 4.212 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc1 12409241 TXKFMSFAJFZDNB-UHFFFAOYSA-N 376.441 4.298 0 40 GIAB CCOc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=S)N1Cc1ccc(OC)cc1 12415958 VMQQSURIROHROF-UWJYYQICSA-N 384.501 4.024 0 40 GIAB COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(-c2ccccc2Cl)s1 12789103 RUHOCCVPOWVQBZ-MRXNPFEDSA-N 376.865 4.212 0 40 GIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)cc2c1C 12866754 VDQIARRCSNZGOU-GOSISDBHSA-N 375.472 4.276 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12873535 AWSUOQYEDIVWKA-WWKNUYBVSA-N 394.515 4.035 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)NCCSCc2ccccc2)cc1 12920012 BKTLKGDCRZBBOL-UHFFFAOYSA-N 385.533 4.014 0 40 GIAB COc1cc(CCNC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OC(F)F 12971887 VNXRSZFWILPQIH-UHFFFAOYSA-N 379.447 4.172 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)NCc1cccc(NC(=O)C2CC2)c1 12984205 RQXQYVGRDNWMNM-UHFFFAOYSA-N 377.271 4.201 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1nc2ccccc2nc1N1CCCC1 13003940 CEXZOOKNFFMBRP-UHFFFAOYSA-N 384.842 4.204 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)c1 13696219 YDVNOYXDWVATKO-UHFFFAOYSA-N 398.509 4.060 0 40 GIAB O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)C3CCCCC3)cc21 13696239 ZRDHVFZCJVJEEF-UHFFFAOYSA-N 390.530 4.025 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 13709141 TYDWRGDAJWJRBH-KRWDZBQOSA-N 378.447 4.095 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3CN(C)C)c2c1C 14227429 ALDSQKQULPZFEO-UHFFFAOYSA-N 398.532 4.159 0 40 GIAB COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1 14609731 DWKBCCGQNHDWQV-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB CCOC(=O)c1cc(OCC(=O)Nc2ccccc2)c2cc(Cl)ccc2n1 15829023 GDYGBBMDODBAHQ-UHFFFAOYSA-N 384.819 4.082 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 17325737 PWQABPTZUXLQGV-HDICACEKSA-N 375.472 4.097 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1cc(O)nc(-c2cccnc2)n1)c1ccccc1 19083253 UQUNMUCOCYKOTL-SFHVURJKSA-N 392.459 4.053 0 40 GIAB COc1ccccc1N1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)CC1=O 22459315 SXQOZUXXIYFPIB-WMZOPIPTSA-N 388.467 4.079 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccccc3SCC(=O)NC3CC3)sc2c1 25663991 WGXSZRSWBDGHRM-UHFFFAOYSA-N 397.525 4.228 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3nc2C)sc(C)c1C 25801786 LXTUSCHEPQWLAG-UHFFFAOYSA-N 384.457 4.269 0 40 GIAB C[C@H](Oc1ccccc1F)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32623941 CDTMEPODORBBFK-ZDUSSCGKSA-N 377.375 4.435 0 40 GIAB COc1ccc(NC(=O)c2nc3ccccc3nc2N2CCCC2)cc1Cl 32642787 FHHPKBADUZKNSQ-UHFFFAOYSA-N 382.851 4.144 0 40 GIAB COc1ccc(-c2nc(CC(=O)N3CCC[C@H]3c3ccncc3)cs2)cc1 40050710 DJEOZWVQGIDRRL-IBGZPJMESA-N 379.485 4.120 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2nc3ccccc3s2)cs1 40128309 FFIYGMXAELCZKA-UHFFFAOYSA-N 398.469 4.088 0 40 GIAB COC(=O)c1ccc2c(O)nc(/C(Cl)=C/c3cc(F)ccc3F)nc2c1 40139745 BYKBUKGZUJBQHC-QPEQYQDCSA-N 376.746 4.137 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(OC)c4)c32)c1 44921581 YQALIKBMDAVIHO-KRWDZBQOSA-N 392.411 4.316 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 48272217 KICNWBRRXXGTNL-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(COc2ccc(F)cc2)o1 54253685 XUPRJAZVODRJAW-UHFFFAOYSA-N 379.343 4.356 0 40 GIAB C[C@H](NC(=O)COC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 54909554 YZGUXSXDLHSKFE-KRWDZBQOSA-N 389.451 4.399 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCO[C@@H]1c1ccccc1)c1ccc2c(c1)OCCCO2 55200595 WYNFMJSSSTVBMX-DKZVUGQWSA-N 381.472 4.193 0 40 GIAB COc1c(F)cc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1F 55948425 CPUMKJBZLFQTDL-UHFFFAOYSA-N 385.326 4.330 0 40 GIAB CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 57472485 XGLDPPHWMTZETL-UHFFFAOYSA-N 389.565 4.183 0 40 GIAB Cc1c(C)c(C)c(I)c(I)c1C 66325915 ZACBVOGAUCKCHM-UHFFFAOYSA-N 386.014 4.129 0 40 GIAB CCc1ccccc1NC(=O)Cn1c(Nc2cc(C)cc(C)c2)nc(C)cc1=O 67246358 ZRCUKPIPZSSDOP-UHFFFAOYSA-N 390.487 4.113 0 40 GIAB CC[C@H](NC(=O)c1ccc(I)cc1)c1ccc(C)cc1 70134580 HLKVJEVCGHYSSY-INIZCTEOSA-N 379.241 4.481 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)ccc1O 71279300 HXGMHEUGRPBRCI-HNNXBMFYSA-N 385.464 4.300 0 40 GIAB COCCn1ccc2c(NC(=O)CCn3ccc4cc(OC)ccc43)cccc21 72324555 FXDUQTLYOHJKNP-UHFFFAOYSA-N 391.471 4.280 0 40 GIAB biogenic Cc1ccc2sc(CCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)nc2c1 79053777 KNUVJLBDSXEUBR-UHFFFAOYSA-N 397.887 4.072 0 40 GIAB CCOC(=O)[C@@H]1c2ccc(Br)cc2CCN1c1ccc(F)cc1 95743872 ZAMMVVLIMMMOPC-KRWDZBQOSA-N 378.241 4.255 0 40 GIAB Cc1ccc(CN2CCC[C@H]2c2nnn3cc(NCc4cccnc4)ccc23)cc1 96267951 BUVNMTYRLSRILG-QFIPXVFZSA-N 398.514 4.382 0 40 GIAB COc1cccc(-n2cnc3c2[C@H](c2cccc(C(F)(F)F)c2)CC(=O)N3)c1 96335724 MXOMYHIGOFXINP-INIZCTEOSA-N 387.361 4.374 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1[C@@H](C)CCC[C@@H]1C 103323596 MIBIKXUYGWYOPH-JYJNAYRXSA-N 384.549 4.415 0 40 GIAB Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cnn1C 118916044 FDNKFHFLLFZZSM-OAAFAEGBSA-N 398.591 4.486 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(C)=O 214047577 CKBMFLZEPWAXRV-XDHOZWIPSA-N 397.452 4.247 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222488319 YHZDJAPASREUII-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223137501 LOIJKXKOBDLHTJ-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 223791482 KKBPXYPUZKDYMX-SFTDATJTSA-N 392.528 4.304 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C 224644041 MNSHJQDFKABIFU-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2ccccc2OC)ccc1Cl 225313222 DHVSXVCDDKSZPP-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225457486 XMEITLIVSMROEG-NHCUHLMSSA-N 394.559 4.220 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)cc(Br)c1O 226243675 DZGJHVQRSXYHNK-UHFFFAOYSA-N 399.697 4.243 0 40 GIAB Cc1nc(C)c(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)s1 257249456 JILHQFNCZVYAFA-SFHVURJKSA-N 399.491 4.384 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@@H](N2CCc3ccccc3C2)C1 408613190 XVEVBTMJNFKTRT-HXUWFJFHSA-N 399.332 4.112 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)N(C)C1=S 409037509 NUXGEXHNQJAIFI-PDGQHHTCSA-N 386.904 4.339 0 40 GIAB Cc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)Nc1ccccc1 409410552 NXQTTXOXPNVQDW-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB O=C(O)c1sccc1CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1 568066978 IYKNNTPLKRCCRK-SNVBAGLBSA-N 376.425 4.301 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@@H](OCc4cccnc4)CS3)C2)oc2ccccc12 575402745 GKUUEGASAQGTMA-QGZVFWFLSA-N 394.496 4.053 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)s1)Nc1ccc2c(c1)OCO2 585148134 PSCDOAZVYDHUPM-GFCCVEGCSA-N 388.470 4.060 0 40 GIAB CN(C(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1)C1CC(C)(C)C1 622696227 AUXOPDKBSABAQJ-KRWDZBQOSA-N 385.335 4.014 0 40 GIAB COc1cccc(NC(=O)N2CC(Cc3ccccc3Br)C2)c1C 626755215 SEIXWKKFDRYUOD-UHFFFAOYSA-N 389.293 4.473 0 40 GIAB CC(C)N1CCc2nc(NC(=O)c3ccc(C(F)(F)F)s3)sc2C1 671794310 VWRYTOKXADUPNI-UHFFFAOYSA-N 375.441 4.242 0 40 GIAB Cc1cc(C)c(CCNC(=O)[C@@H]2CC(c3cccc(Cl)c3F)=NO2)c(C)c1 1127432431 ZMDHBXHAEZXOPI-IBGZPJMESA-N 388.870 4.256 0 40 GIAB CON(C)C(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 1772715160 OAWHEQQWVGAVLF-INIZCTEOSA-N 382.685 4.449 0 40 GIAB O=C(NCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 721789 CWECLZCKMKKXJQ-QNGOZBTKSA-N 390.870 4.427 0 40 GIAB CC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 816311 VPMNMODGZPUVEB-UHFFFAOYSA-N 384.229 4.410 0 40 GIAB O=C(Nc1ccc(Br)cn1)c1cccc(-c2ccccc2C(=O)O)c1 1084123 ICODUUOHONPLFG-UHFFFAOYSA-N 397.228 4.462 0 40 GIAB O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc(Cl)c1Cl 1224343 PNYOPVHUVXJLJV-UHFFFAOYSA-N 396.255 4.480 0 40 GIAB N#CC(C#N)=C1C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 1320709 XDZXXDNHXMDTFJ-UHFFFAOYSA-N 398.647 4.450 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C[C@H]2CCCO2)cc1 1364292 KVAIAMNZCWLCRB-MRXNPFEDSA-N 383.473 4.001 0 40 GIAB COc1ccc(Sc2nc3ccccc3n3c(C(F)(F)F)nnc23)cc1 1388170 VBZLMDFWIXKRQK-UHFFFAOYSA-N 376.363 4.456 0 40 GIAB CCN(CC)C(=O)c1cc(Cl)cn(Cc2c(Cl)cccc2Cl)c1=O 1400044 DLOMHLKPLZPJNM-UHFFFAOYSA-N 387.694 4.339 0 40 GIAB CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccnc2ccccc12 1644114 IGDUMRAGICHLRP-UHFFFAOYSA-N 378.428 4.267 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1cc(Br)ccc1Br 2344134 GFVMYVSZSFRTET-UHFFFAOYSA-N 394.066 4.219 0 40 GIAB CCCCc1nc2sc3c(N4CCN(CC)CC4)ncnc3c2c2c1CCC2 2428222 MOWHFKATLHSLGQ-UHFFFAOYSA-N 395.576 4.213 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3C)ns2)cc1 4167478 BZUXRGOSVWLONY-UHFFFAOYSA-N 398.513 4.203 0 40 GIAB O=C(c1cccs1)[C@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1cccs1 4399349 CSELUCAFPBCIKL-UTKZUKDTSA-N 383.538 4.402 0 40 GIAB O=C(O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 4731423 KDDBPCKYRYGKHD-HSZRJFAPSA-N 382.419 4.465 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 4750028 ZCIZDWIRSJJMRG-UHFFFAOYSA-N 396.299 4.362 0 40 GIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)c(OC)c1 4847703 IMFWUPWWNZWCSN-NRFANRHFSA-N 399.539 4.017 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1C 4879027 JATQVAZBPKHVTD-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1cc2sccc2n1Cc1ccccc1 4970916 YMOBKMABJCZCDA-UHFFFAOYSA-N 390.464 4.410 0 40 GIAB CCOc1ccc(-c2cn3c(CC(=O)NC4CCCCC4)csc3n2)cc1 5146913 IBSOQVVAWLMWSZ-UHFFFAOYSA-N 383.517 4.453 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccco4)nc3c1[C@@H]2c1ccccc1 5156415 KTKJUEIVWNIJBL-GOSISDBHSA-N 382.379 4.376 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(C)=O 5172915 GVDDAFIIRRHYHM-YBEGLDIGSA-N 385.803 4.009 0 40 GIAB O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccccc1Cl 5410636 XGOGNJPRQJZWKO-UHFFFAOYSA-N 399.859 4.257 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)ccc12 5454418 WCLBASQDDCQTMI-LJQCHSNASA-N 395.499 4.201 0 40 GIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ccc2c(c1)OCO2 6087592 YDSPFDGJSSKXBG-UHFFFAOYSA-N 380.400 4.041 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1C 6165602 IKRQWQKQBGBXDB-SIFUEBAJSA-N 394.496 4.347 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)S[C@@H](C)C(=O)N2 6678670 KPGHTTADVZYSAZ-IFXJQAMLSA-N 379.485 4.460 0 40 GIAB CC(C)Sc1nc(SCC(=O)O)c2sc3c(c2n1)COC(C)(C)C3 6759287 OCGFYGUXFBNBMP-UHFFFAOYSA-N 384.548 4.220 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccc(C(C)C)cc1 6876276 VIZVGYLYMOPEBE-IBGZPJMESA-N 395.547 4.002 0 40 GIAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(CN2CCCC2=O)cc1 7270698 RKCMQXZLHSEVRX-UHFFFAOYSA-N 391.515 4.442 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccccc2)o1 7605304 UOYLUCNAOSBKPE-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(F)c1 7615938 KRXIGPVFJCTHIA-UHFFFAOYSA-N 393.461 4.326 0 40 GIAB C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2csc(-c3ccsc3)n2)C1=O 7645048 BMCIMXGHUVPQAH-FQEVSTJZSA-N 397.525 4.315 0 40 GIAB CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2nc1CC 7735535 WEORDBZUNILYCQ-UHFFFAOYSA-N 375.881 4.209 0 40 GIAB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccccc3Cl)n2)cc1 7866357 TVERYUSSBDHLSS-NSHDSACASA-N 388.880 4.253 0 40 GIAB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)O 8367817 CYLMKUVQIAUZNH-AWQFTUOYSA-N 392.249 4.289 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2ccc(Cl)cc2)N2CCCCC2)cc1 8654854 VYJRIQCUGIRAFD-OAQYLSRUSA-N 386.923 4.371 0 40 GIAB CCCc1n[nH]c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)n1 8705987 DQOCUPLDLPUFSE-SFHVURJKSA-N 382.489 4.238 0 40 GIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCCc1ccco1 8707815 IRUHZOLWFARKHX-UHFFFAOYSA-N 387.439 4.113 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)cc12 10024600 IGXLTYFVZXUSRU-LBPRGKRZSA-N 398.488 4.034 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC1CCCCCC1 10360835 RDRXINWRGLHOMW-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)c3cnc4sccn4c3=O)n2)cc1C 10445070 ONJZEJWNHKIFIY-UHFFFAOYSA-N 396.497 4.057 0 40 GIAB CCOc1cc(CCC(=O)N[C@H]2[C@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)on1 12162452 CVEIZZRFKMCLQU-FUKQBSRTSA-N 398.503 4.103 0 40 GIAB CCc1[nH]c2ccc(C(=O)N3CCC(O)(c4cccc(C)c4)CC3)cc2c1C 12325287 CQCNMJCYWZATKU-UHFFFAOYSA-N 376.500 4.471 0 40 GIAB C[C@H](NC(=O)COc1ccc(Nc2ccccc2)cc1)c1ccc2c(c1)OCO2 12553966 LMEJGYMICQUJSV-INIZCTEOSA-N 390.439 4.415 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc3c(s2)CCC3)N2CCCCC2)cc1 12594106 VPZWIFKFXUJLOI-IBGZPJMESA-N 384.545 4.202 0 40 GIAB CSc1ncc(Cl)c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1 12867335 UPTQDBRBOLREPO-UHFFFAOYSA-N 394.884 4.291 0 40 GIAB CC(=O)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cc(C)cc21 13568764 FNIGZLHCWDCETN-FQEVSTJZSA-N 392.282 4.324 0 40 GIAB NC(=O)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(Br)cc1 13941787 OHIMHSRACPAOGI-SILNSSARSA-N 377.625 4.180 0 40 GIAB COc1ccc([C@@H]2C(=O)N(c3ccc(C)cc3)CC(=O)N2c2ccccc2)cc1 15413175 INNRMXHGOGPIKK-HSZRJFAPSA-N 386.451 4.125 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(C)c(C)c3)ccc21 17286808 XGBGEMHXTJPIST-UHFFFAOYSA-N 386.517 4.048 0 40 GIAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC(Oc2ccc(F)cc2)CC1 19554903 ZHMQHHJIEDSCJY-UHFFFAOYSA-N 387.842 4.119 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)N[C@H]3CC(C)(C)Oc4ccccc43)n2)c1 19659690 DIGOKINLDWDHAI-SFHVURJKSA-N 391.471 4.396 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2C(=O)c2ccc(N)nc2)n1 19692049 PCDCABWDWKXQEV-OAQYLSRUSA-N 390.462 4.074 0 40 GIAB COC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1 19816262 CFSSOHYLMNIHSO-UHFFFAOYSA-N 399.834 4.138 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc1 20528908 MFHSURTUISEQHG-UHFFFAOYSA-N 393.472 4.284 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCC(c2nc3ccccc3o2)CC1 20728544 FIWBJYYQNOWETF-HXUWFJFHSA-N 393.418 4.454 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 21900623 DMAIADWGNRPLSV-UHFFFAOYSA-N 376.909 4.049 0 40 GIAB CC(C)[C@@H](NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc(Cl)cc1 25672398 UIEFSQRKOGFVEJ-LJQANCHMSA-N 391.876 4.122 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2C)cc1 27755172 SUUFHTJMJDIBKS-IBGZPJMESA-N 399.878 4.314 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(-n4cc(Cl)cn4)cc3)o2)n1 28244005 WUZBXVRYAAWSBT-UHFFFAOYSA-N 395.850 4.233 0 40 GIAB CSCc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)o1 29917415 QCJHDXVRPKVQBP-UHFFFAOYSA-N 399.291 4.094 0 40 GIAB O=C(Nc1ccccc1N1CCCCCC1)c1cccc(N2CCCC2=O)c1 31097489 MHJSFQVAZHDGKX-UHFFFAOYSA-N 377.488 4.446 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc1OC 31819758 IGNLSJVLQWHGJJ-HNNXBMFYSA-N 379.416 4.022 0 40 GIAB O=C(COc1cccc(NC(=O)c2ccco2)c1)Nc1ccc2ccccc2n1 32826563 QRGKKFKLAXQZDK-UHFFFAOYSA-N 387.395 4.098 0 40 GIAB Fc1cc2c(c(Cn3nnc(-c4ccccc4)n3)c1)O[C@@H](c1ccccc1)OC2 32911276 HHFQXXLZNHIVNT-QFIPXVFZSA-N 388.402 4.135 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(C)n2)cc1 35276897 BHDRJARHPVUTGK-UHFFFAOYSA-N 389.499 4.191 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)c1ccccc1OCc1noc(C)n1 36647966 BTHBLRQLJYMAJD-UHFFFAOYSA-N 391.880 4.334 0 40 GIAB COc1ccc(CCC(=O)N2CCc3nc(-c4ccccc4F)sc3C2)cc1 36752095 HQDISPURHFTRLG-UHFFFAOYSA-N 396.487 4.475 0 40 GIAB O=C(O)C/C(=C/c1ccc(-n2cncn2)c(F)c1)c1nc2ccccc2s1 40047109 WNBUEUUGHQHDHH-QPEQYQDCSA-N 380.404 4.031 0 40 GIAB Cc1[nH]c(SCC(=O)NCC2(c3ccccc3)CC2)nc1Cc1ccccc1 40049247 IQKTUWUVSPRLFJ-UHFFFAOYSA-N 391.540 4.249 0 40 GIAB C[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(OC(F)(F)F)cc1 40087288 FEGLLSFPBYNVGT-CYBMUJFWSA-N 375.350 4.262 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)c2cccs2)cc1 40112659 POOGWYOOIQJIKC-KRWDZBQOSA-N 399.560 4.385 0 40 GIAB Cc1csc(CNC(=O)CCc2nc3ccccc3n2-c2ccccc2)n1 42037934 OXMRNCNQCMSKDI-UHFFFAOYSA-N 376.485 4.039 0 40 GIAB O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)Nc1cccc(Cl)c1 44002291 DXDJAGJGMCYTRC-VOTSOKGWSA-N 387.867 4.007 0 40 GIAB O=C(c1csc(COc2ccc(Cl)cc2)n1)N1CCO[C@H]2CCCC[C@H]21 46495486 FRIKDBLVBYFUKE-SJORKVTESA-N 392.908 4.159 0 40 GIAB Cc1cc(NC[C@@H](O)c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)cc2n1 57710134 RSVJOBREQBRMEE-LJQANCHMSA-N 394.862 4.209 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2OCc2cscn2)cc1OC 58163110 CTXXJCKRWHYNCR-UHFFFAOYSA-N 384.457 4.382 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cc2ccccc2)CC1 58246670 LSTGWJJRBRIUBK-UHFFFAOYSA-N 381.501 4.212 0 40 GIAB C[C@@H]1C(=O)N(Cc2csc(COc3ccccc3)n2)C(=O)N1c1ccccc1 58369034 TZTLSXNBQWDWFL-OAHLLOKOSA-N 393.468 4.079 0 40 GIAB O=C(NCCOc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1Cl 59417405 MIQTYNWZPIKGTR-UHFFFAOYSA-N 394.858 4.141 0 40 GIAB CCc1nnc(NC(=O)N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)s1 67252695 LTJJXOZDAUFIHT-LBPRGKRZSA-N 387.292 4.013 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349116 LVPNFIYRJWGAGG-LJQANCHMSA-N 375.447 4.226 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2ccccc2)n1 72354615 TZHRRWDCMJQGPA-SFHVURJKSA-N 378.863 4.357 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3cncc(-c4ccc(CO)cc4)n3)C2)cc1 72359294 KDBCUGBDQPDWBA-OAQYLSRUSA-N 389.499 4.024 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)Nc1ccc2c(c1)oc(=O)n2C 84064734 FEDCLXCXUMELQT-UHFFFAOYSA-N 399.859 4.469 0 40 GIAB O=C(c1cccc(OC(F)F)c1)N1CCCCC[C@H]1C[C@H](O)c1ccco1 84374527 KRYFPNORPILUEL-RDJZCZTQSA-N 379.403 4.390 0 40 GIAB O=S(=O)(/C=C/c1ccc(Cl)cc1)Nc1ccc(OCC(F)(F)F)nc1 84383688 KUFSLGIPOCHESW-BQYQJAHWSA-N 392.786 4.089 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N(Cc1ccccc1)C[C@@H](O)c1ccco1 84535610 LVQIBWXPTCPWQA-HXUWFJFHSA-N 388.423 4.311 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1 89478517 QUVQFJWUIIWRBA-ZDUSSCGKSA-N 377.456 4.302 0 40 GIAB COCc1ccsc1C(=O)NC[C@@H](c1cccc(Cl)c1)N1CCCC1 95466019 LQIVFDHGLNIQNE-KRWDZBQOSA-N 378.925 4.115 0 40 GIAB Cc1n[nH]c(C)c1[C@H]1CCCN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1 95945025 WYNMQZMEKBHEIU-CQSZACIVSA-N 388.397 4.239 0 40 GIAB CC(C)Cc1sc(Cl)nc1C(=O)NCCCc1nc2ccccc2n1C 96224211 TUNHLMYFZAYDST-UHFFFAOYSA-N 390.940 4.244 0 40 GIAB Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(CC(=O)N1CCCCC1)CCC2 97102612 JFBJFMGVBOLWAZ-UHFFFAOYSA-N 387.524 4.107 0 40 GIAB COc1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2Cc2cccc(OC)c2)cc1 100222724 TUGXIERRCDJQCM-XMSQKQJNSA-N 375.472 4.151 0 40 GIAB O=C1S/C(=C/c2cccc(O)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215271351 MVUBXUJBDBFZFZ-FZSIALSZSA-N 389.816 4.011 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc(C)c1Cl 222693188 UZOMHCJBXZSZGJ-LSDHHAIUSA-N 389.879 4.373 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 222954314 AOMNPRZFQLRPGB-FQEVSTJZSA-N 382.504 4.485 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc4c(c3)CCCC4)n2)c1 223218596 RMUPTBCUMRNHPD-INIZCTEOSA-N 391.471 4.008 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224664857 HRBZSRGRVASLIA-IBGZPJMESA-N 398.572 4.172 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3cccc4ccccc34)ccc21 225101801 HGQKDNAJJLGDPV-UHFFFAOYSA-N 378.453 4.254 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(OC)c3ncccc23)cc1 225269343 QNTNXRIQYUWDMR-AWEZNQCLSA-N 397.500 4.006 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCCSCc2ccccc2)cc1 225598547 XVRXAHKTOFOISB-UHFFFAOYSA-N 399.585 4.423 0 40 GIAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1 225896470 PGEIESZWKJBQBZ-QWRGUYRKSA-N 389.491 4.063 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3cc(Cc4ccccc4)cc(C)n3)C2)c(C)n1 257273386 NGIZJQXJSJDGBE-XMMPIXPASA-N 390.531 4.079 0 40 GIAB CC(C)C(=O)NC[C@H]1CC[C@H](c2c(C(=O)N(C)C)sc3ncccc32)CC1 257315594 VCBUGHLMGBBBPL-SHTZXODSSA-N 387.549 4.044 0 40 GIAB CCOC(=O)N[C@@H](CC(=O)Nc1cc(Cl)ccc1OC)c1ccccc1 409000770 FWDFSFRCXRZBMQ-HNNXBMFYSA-N 376.840 4.165 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)cc1C 409411105 CDRAOSISZPMAEX-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COc1ccc(C(=O)C2CCN(Cc3cccc(C(=O)O)c3Cl)CC2)cc1 566359513 XTHZWDCLZADYJE-UHFFFAOYSA-N 387.863 4.142 0 40 GIAB O=C(CCc1nc(O)c2ccccc2n1)N1CCC[C@@H]1C[C@H]1C[C@H]2CC[C@H]1C2 588876925 NMOXQVBHZPJEHV-WNRNVDISSA-N 379.504 4.085 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CC4(C3)CC4(F)F)nn2-c2ccccc2)cc1 655191781 VPIYEQVKFQXXEG-UHFFFAOYSA-N 395.409 4.029 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2nc(O)n(C3CC3)c2c1 1587934842 QLNTZGUVQFQJGT-UHFFFAOYSA-N 375.881 4.454 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2cccs2)cc1)c1ccc(Cl)s1 1775979172 ZUBXIMWAYYDHRP-ZDUSSCGKSA-N 399.946 4.142 0 40 GIAB CC[C@@]1(C)OC(=O)N(CCc2c(C)[nH]c3c(C(F)(F)F)cccc23)[C@]1(C)O 1080556 JFCOJKQEHLAORB-QZTJIDSGSA-N 384.398 4.367 0 40 GIAB CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc(O)c1 2331580 QUQSWHPSYJENDA-GOSISDBHSA-N 383.831 4.416 0 40 GIAB Cc1cc(C)nc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)c1 2788498 ZMHZLUNIINPRBP-UHFFFAOYSA-N 391.258 4.491 0 40 GIAB O=C(CSc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 3326834 JMRSRDJZGPWSBX-UHFFFAOYSA-N 395.933 4.100 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Oc1ccccc1 3380335 VZCUOVGMLVBGPR-UHFFFAOYSA-N 387.435 4.221 0 40 GIAB CCCc1nc(SCC(=O)O)c2sc(=S)n(-c3ccccc3)c2n1 3629019 ZEUVYPBPSDCZSS-UHFFFAOYSA-N 377.516 4.341 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1cc(F)ccc1F)c1cc(Br)ccc1O2 4852798 FCDQLECNOSUTSA-CXAGYDPISA-N 395.203 4.497 0 40 GIAB CNC(=O)NC(=O)[C@@H](Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 5119209 KBXVHYSMOMFYJA-FQEVSTJZSA-N 375.428 4.088 0 40 GIAB CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 5136603 TYZIZMMAYAFNQY-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1cccc(O)c1 5755491 CPPWJBIOCCBGPZ-QFIPXVFZSA-N 380.371 4.496 0 40 GIAB COc1ccccc1-n1cnnc1SCc1nnc(-c2ccc(Cl)cc2)o1 6534646 XEPLFSFTJBHPRH-UHFFFAOYSA-N 399.863 4.272 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccc(O)cc2)cc1 6679041 YKYZPBJYYHWWAN-LIRRHRJNSA-N 379.485 4.358 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1ccco1 6935849 GTPMBTDJWBKUEK-CQSZACIVSA-N 381.457 4.182 0 40 GIAB C[C@@H](NC(=O)COc1cccc(N2CCCC2=O)c1)c1ccc2ccccc2c1 7064638 HLOQQIWUZYQVMM-QGZVFWFLSA-N 388.467 4.223 0 40 GIAB CC[C@H](C)Oc1c(Cl)cc(/C=C(/C#N)C(=O)NC2CCCC2)cc1OC 7078188 NQADZOYYKZFBHG-GRRFOWRYSA-N 376.884 4.492 0 40 GIAB CC(C)n1cnnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 7289422 MDUZBZSPKHKYMW-QGZVFWFLSA-N 390.509 4.058 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccco1)Cc1cccs1 7735520 IQVFCMGVDQTVLI-SOFGYWHQSA-N 381.453 4.355 0 40 GIAB Cc1nc(N2CCN(c3ccccn3)CC2)c2c(-c3ccccc3)csc2n1 8177743 QTOFFKYQRRFQKZ-UHFFFAOYSA-N 387.512 4.388 0 40 GIAB C[C@H](Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1ccc(N(C)C)cc1 8729056 IESSKONWMUFPPB-AWEZNQCLSA-N 387.553 4.113 0 40 GIAB O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2F)oc1N1CCCC1 8844650 IPNNYNBDAYBYAA-UHFFFAOYSA-N 390.411 4.053 0 40 GIAB Cc1ccc([C@H]2c3c(oc4cc(C)ccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 8916565 AQWFLHLZKIQNON-UWJYYQICSA-N 389.451 4.134 0 40 GIAB O=C(Nc1ccc(Cn2cncn2)cc1)c1cc2cc(Br)ccc2o1 9306604 YLHLISHQVDZABH-UHFFFAOYSA-N 397.232 4.087 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2ccccc2)CC1 9956797 UAXYLDNZEPANDX-YAOQVBECSA-N 388.511 4.302 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)c2)CC1 11409123 ZIGMRQXOABTJPQ-UHFFFAOYSA-N 395.890 4.276 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3ccc(Cn4cncn4)cc3)n2)c(C)s1 11606053 DQOMVSIFXAJEJM-UHFFFAOYSA-N 395.513 4.381 0 40 GIAB COc1cc2cc(CNc3ccc(OC(F)(F)F)cc3)c(=O)[nH]c2cc1OC 12144304 XAPHKCQIBMDXQD-UHFFFAOYSA-N 394.349 4.056 0 40 GIAB NC(=O)CSc1nc(-c2ccccc2)c(NC(=O)/C=C\c2ccccc2)s1 12442861 YJGMTJDUXMIADR-QXMHVHEDSA-N 395.509 4.039 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCc1nc2ccccc2[nH]1 12508142 MLQKTJIAESUVMS-UHFFFAOYSA-N 379.489 4.354 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(F)cc1Br)c1ccccc1Cl 12755784 NWOHSQPNIXRQID-INIZCTEOSA-N 399.691 4.274 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)NCc3cccc(C(F)(F)F)c3)c12 12776791 FNSHKCUATNWHHJ-UHFFFAOYSA-N 375.350 4.357 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccccc1OC(F)F 12819102 HTHFBQKCHRORRZ-UHFFFAOYSA-N 375.400 4.045 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cccc(Br)c1 12888623 FTENRSGPJUPCPO-UHFFFAOYSA-N 398.260 4.073 0 40 GIAB Cc1c(CCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(=O)oc2cc(O)ccc12 12891457 IXFFTBVAEBITSL-IQMFZBJNSA-N 383.488 4.167 0 40 GIAB C[C@H]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c2ccccc2S1 12982352 MPJQCVYCLTYSMX-HNAYVOBHSA-N 396.512 4.335 0 40 GIAB COc1ccc(CCN(C)C(=O)c2cc3c(C)cc(C)c(C)c3[nH]2)cc1OC 12986362 ZWNKRXWSINOJKK-UHFFFAOYSA-N 380.488 4.425 0 40 GIAB O=C(CCCn1nc(-c2cccs2)ccc1=O)Nc1ccc(F)c(Cl)c1 13698592 DNSSIQQCKBPMKQ-UHFFFAOYSA-N 391.855 4.183 0 40 GIAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1Nc1ccc2c(c1)OCCO2 15785809 AVXKUUXYWVZQEC-UHFFFAOYSA-N 387.443 4.177 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1 17970429 QRULHYKRLXJDMG-OLZOCXBDSA-N 378.266 4.102 0 40 GIAB COc1ccc(CC(=O)NCc2nnc(-c3ccc(C)s3)o2)c2ccccc12 19217903 OVSFLTPUPKZEAH-UHFFFAOYSA-N 393.468 4.127 0 40 GIAB Cc1ccccc1OCCCCn1c(CN2CCOCC2)nc2ccccc21 19237400 UPAFXZOISYEIGK-UHFFFAOYSA-N 379.504 4.036 0 40 GIAB CCOc1ccc(CN2CCC(c3cc4ncccc4cn3)CC2)cc1OC 19533759 FRKMUTGADMSDMA-UHFFFAOYSA-N 377.488 4.417 0 40 GIAB CCn1ncc(-c2cc(C(=O)Nc3ccc(C)cc3-c3cc(C)n[nH]3)on2)c1C 19719057 IBZZVBNVJUSWEG-UHFFFAOYSA-N 390.447 4.126 0 40 GIAB CCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F 20175725 ITBIBEUJDCCQFJ-UHFFFAOYSA-N 376.819 4.187 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)c1 20462027 JQECTXNOBSLUKX-UHFFFAOYSA-N 385.467 4.460 0 40 GIAB COc1ccc(SCC(=O)NCCSc2ccc(C)cc2)cc1OC 20493725 CZFRMXCPZPUACJ-UHFFFAOYSA-N 377.531 4.013 0 40 GIAB Cc1cccc([C@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)c1 20796145 WCRHRNOPEXSDKS-MRXNPFEDSA-N 380.517 4.484 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 22527318 UJJUKVYJICDEPS-KGLIPLIRSA-N 375.490 4.070 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1)c1ccccc1 23075928 STVXYYKOSJUREH-QFIPXVFZSA-N 378.516 4.257 0 40 GIAB COc1ccc(O[C@H](C)C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1 23222021 CGMUMVWMUDJDQF-CYBMUJFWSA-N 387.432 4.469 0 40 GIAB CCCCc1nnc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)s1 23362819 HOADEQYENMKZJL-UHFFFAOYSA-N 384.509 4.336 0 40 GIAB CCCCN(C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C)c1ccccc1 24640063 IZBHYOLDKUAQCC-UHFFFAOYSA-N 391.519 4.272 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2cccc(C)c2)c1 26780036 ZZHAHHAJMGNFFQ-UHFFFAOYSA-N 395.912 4.323 0 40 GIAB Cc1cc2oc(=O)cc(CSc3nc4sccc4c(=O)n3C)c2cc1C 28853028 SYZMIUZXJSDNRL-UHFFFAOYSA-N 384.482 4.011 0 40 GIAB CC[C@H](C)c1ccccc1OCC(=O)NCc1ccccc1CN1CCCC1 29552151 KLQBJLPEMLBZGC-IBGZPJMESA-N 380.532 4.491 0 40 GIAB O=C(Nc1ccc(SC2CCCC2)cc1)c1cccnc1N1CCOCC1 30510276 MANIDAJDDNYVFG-UHFFFAOYSA-N 383.517 4.205 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)CSCc1ccc(Cl)cc1 30757407 CSQBGSIWOJVVTH-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1 31175753 PSAWXPYAWJKLIM-UHFFFAOYSA-N 397.525 4.084 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2OC)c1[C@@H]1C(=O)Nc2ccc(F)cc21 32088612 IWATUOWUWYTRRC-GOSISDBHSA-N 394.402 4.008 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)on2)cc1 32833438 NGUHKMPSEOPWBQ-SFHVURJKSA-N 389.455 4.141 0 40 GIAB COc1cccc(OC)c1CN(Cc1ccccn1)C1CC(C)(C)NC(C)(C)C1 36740491 DNGJJZYHCMGVBY-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1Cl)Nc1ccccc1F 40070058 MHVQPNWQWOBWTO-UHFFFAOYSA-N 390.263 4.076 0 40 GIAB CC(C)Oc1ccc(C(=O)NCc2cccnc2Oc2cccc(F)c2)cn1 40094403 RCZRXNZUIJUBPR-UHFFFAOYSA-N 381.407 4.125 0 40 GIAB C[C@H](Nc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1 40158456 PHDQTAVFKAGFOA-HNNXBMFYSA-N 377.469 4.421 0 40 GIAB Clc1cccc(-c2nc(CN3CCC[C@@H]3c3nnc4ccccn34)co2)c1 45822834 MSZZSVYVBKABCW-QGZVFWFLSA-N 379.851 4.375 0 40 GIAB O=c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cn1Cc1ccc(F)cc1 49007423 MAKAUFSKPZWTMI-UHFFFAOYSA-N 381.794 4.406 0 40 GIAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(COCc2ccccc2)CC1 49028660 SVIYAYCLGOPXLA-UHFFFAOYSA-N 375.472 4.146 0 40 GIAB CCc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2ccc(C)cc23)cc1 49947075 RIDRONGETIDFLH-XMMPIXPASA-N 383.451 4.435 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(N4CCC(C)CC4)cc3)CC2=O)c1 57351155 WOVWASFNXQLLMN-LJQANCHMSA-N 391.515 4.223 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccc(Cl)cc1 57446783 QMDLHVOPAMKZIB-AWEZNQCLSA-N 382.895 4.432 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(F)cc3F)n2)cc1 57486825 NENGJUIXEWBLPS-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)Nc2nc3c(s2)C(=O)CCC3)c1Cl 60362232 IHRPSMRLCYODOO-CMDGGOBGSA-N 392.912 4.272 0 40 GIAB O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccc(Br)o1 71280373 DMTLTKQIMQFHLX-UHFFFAOYSA-N 383.205 4.233 0 40 GIAB O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H]1CCCc2ccccc21 71800163 IRETWXHMGWCLGX-AWEZNQCLSA-N 379.338 4.177 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1nnc(C(C)(C)C)s1 72272725 AODOXSPDLGCDDQ-UHFFFAOYSA-N 389.506 4.168 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)cc1O 72337382 DESGGRXXSPYQNB-DOTOQJQBSA-N 392.503 4.003 0 40 GIAB COc1ccc(CNc2c(-c3cccc(OC)c3OC)nc3cnccn23)cc1 72341918 ZZNFUMPQBONXHE-UHFFFAOYSA-N 390.443 4.034 0 40 GIAB Cc1cccc(Nc2ccc([C@H]3CCCN(C(=O)c4oc(C)nc4C)C3)nc2)n1 72353345 JVKQCGFJTXXUTF-KRWDZBQOSA-N 391.475 4.153 0 40 GIAB COc1ccccc1CN1CCC[C@H]([C@H](NC(=O)C(C)(C)C)c2ccccn2)C1 72398571 SJEDRJWHEXZCCO-UGKGYDQZSA-N 395.547 4.206 0 40 GIAB Cc1cc(-c2cccc(F)c2)nnc1N1CCC[C@@H](C(=O)Nc2ccccc2)C1 78903649 HQTRAZAAGKZMPR-GOSISDBHSA-N 390.462 4.446 0 40 GIAB Cc1nc(C)c([C@H](C)NC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)s1 84062189 ALMMSUSNWRFMTI-VFZGTOFNSA-N 398.315 4.437 0 40 GIAB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NCC1([C@@H](O)c2ccccc2)CC1 89478514 UJIDJTDUEAAQHV-UGSOOPFHSA-N 394.298 4.391 0 40 GIAB CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2scnc2-c2ccc(F)cc2)C1 95348987 APLVVZGJIZTGCL-UKRRQHHQSA-N 389.496 4.172 0 40 GIAB CN(C(=O)c1cc2cc(Br)ccc2o1)c1nncn1-c1ccccc1 95456464 BRBAUKBKCWXXQP-UHFFFAOYSA-N 397.232 4.053 0 40 GIAB Cc1cc(Br)cc(Cl)c1NS(=O)(=O)c1cccc(F)c1F 97379523 JGQJTNXGHFGCQS-UHFFFAOYSA-N 396.640 4.490 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNCc2ccnn2C)CC1 100657986 BAHQYVSMLWTSFX-IYBDPMFKSA-N 396.560 4.058 0 40 GIAB CC(C)[C@H](NCc1cccc(F)c1)c1cc(O)n2nc(-c3ccccn3)cc2n1 100744460 JDLUILSFDBTEGZ-QFIPXVFZSA-N 391.450 4.123 0 40 GIAB CCSc1nnc(C(F)F)n1NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 102443990 OSBLVZXCPRGEOU-HRTXAKCWSA-N 384.496 4.394 0 40 GIAB CCOC(=O)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118929433 RYKHHNIWOFKOBP-DPJIWMIASA-N 388.548 4.449 0 40 GIAB CCOc1cc(-c2ccccc2)sc1C(=O)Nc1cccc(C(N)=O)c1C 123706709 AMQAJTDKGXGVKF-UHFFFAOYSA-N 380.469 4.473 0 40 GIAB COc1ccc(CCC(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1 211084041 WAQOTZBQBYABRP-UHFFFAOYSA-N 385.510 4.298 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)N1CCS[C@H](c2ccccc2F)CC1 219159036 VRDOCSBBCGAPRW-SFHVURJKSA-N 399.940 4.489 0 40 GIAB CCSc1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1 222402230 GVTDEVILPZNAKB-UHFFFAOYSA-N 392.546 4.227 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 222410739 PBJMTJNRWDPTBN-NRFANRHFSA-N 384.495 4.009 0 40 GIAB C[C@H](NC(=O)CCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222693480 QCNZARAHFPLBLC-AWEZNQCLSA-N 375.852 4.148 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 222890051 HOQIFTHNJVREDQ-MOPGFXCFSA-N 397.935 4.303 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)[C@@H](CC)Oc1ccc2c(c1)CCCC2 223624770 MIFSREUHAPFKMP-JTHBVZDNSA-N 386.580 4.494 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224193901 ZHSRFLFTFNQPNG-NRFANRHFSA-N 394.559 4.426 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224200531 HQVPJRJUQLRRTJ-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224662315 JDONALXODQJVEC-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB O=S(=O)(NCc1cccc(CN2CCCCC2)c1)c1ccc2ccccc2c1 224665079 IFEJDAWXDZQIJV-UHFFFAOYSA-N 394.540 4.304 0 40 GIAB COC(=O)c1cc2cc(NC(=S)NCc3ccccc3OC)ccc2s1 225213397 HTQSDZFDQDFOJF-UHFFFAOYSA-N 386.498 4.183 0 40 GIAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225623339 JPURPJWKPNOXHS-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1)C1CC1 225672104 ISRBTBSKIKDXRL-JPYJTQIMSA-N 388.552 4.331 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760245 KUTYKWPAGHPLII-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5ccnc5C)cc4)OCC[C@@]31C2 257285286 PGLJAJQPVNVTPN-UVFBAWLLSA-N 393.531 4.199 0 40 GIAB CNc1ncccc1CN1CCC(c2ccnc(-c3c(C)noc3C)c2)CC1 257322970 WIGZTLUIUCTOKU-UHFFFAOYSA-N 377.492 4.170 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2Br)cc1 408593616 CALWCNYGFKAZAF-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408681803 JNXYCNQQUYNOTL-PMACEKPBSA-N 388.467 4.347 0 40 GIAB CN(c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1)S(C)(=O)=O 409132191 LRUDLGBKKGSJLP-VQHVLOKHSA-N 399.299 4.041 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1 409145020 PSSUZMVYZHXVHW-HNNXBMFYSA-N 386.517 4.095 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(Cc2ccc(F)cc2Cl)n1 585264904 BBYCGCUYZBAWHM-UHFFFAOYSA-N 399.853 4.237 0 40 GIAB Cc1cc(C)c(NC(=O)NC[C@@H]2CCN(C(C)(C)C)C2)cc1Br 666798671 QOECCWZWUXGNCI-AWEZNQCLSA-N 382.346 4.308 0 40 GIAB Cn1c([C@@H]2Cc3ccccc3O2)nnc1N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 669798743 SFJVSKIYFPTYCO-GCJKJVERSA-N 399.498 4.357 0 40 GIAB CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@H]1Cc2c(O)cc3c(c2O1)CNC3=O 1772591520 CNUACMUVPKQEDD-CJULBQBXSA-N 385.504 4.163 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2cccc(Oc3ccccc3)c2)OC2(CCOCC2)C1 2037818654 FNMPDGLBUKRHBG-DENIHFKCSA-N 381.472 4.384 0 40 GIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 639783 LZGAZXLTKDWTPZ-UHFFFAOYSA-N 376.261 4.120 0 40 GIAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3OC)coc2c1 703842 HKAFBORSUJPBDK-UHFFFAOYSA-N 383.400 4.435 0 40 GIAB biogenic CCN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 785869 LHPHDTNBWBYQOP-UHFFFAOYSA-N 380.532 4.346 0 40 GIAB aggregator Cc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 835230 LKCGPPCDLYOZSU-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccc(F)cc4)C3)n2)c1 1362483 GZSYSXJNSAVMPB-OAHLLOKOSA-N 396.422 4.296 0 40 GIAB CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C(C)N1 1454880 LNACMLHYXSJTPG-UHFFFAOYSA-N 391.895 4.478 0 40 GIAB CCOC(=O)c1c2c(nc3sc(C(=O)c4ccccc4)c(N)c13)CCCC2 2361546 BVUSQSFIXWPPAQ-UHFFFAOYSA-N 380.469 4.165 0 40 GIAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Cl)nc1 2565150 BKCYCNXBBQUYGM-UHFFFAOYSA-N 379.272 4.159 0 40 GIAB Cc1cc(OCc2ccc(C(=O)NC3C[C@H]4CC[C@H](C3)N4C)o2)ccc1Cl 2794245 RHJNYOSLLOZYHL-HZPDHXFCSA-N 388.895 4.175 0 40 GIAB O=[S@@](Cc1cc(N2CCCC2)nc(-c2ccccn2)n1)c1ccc(Cl)cc1 3104498 RZHPGRXZASMZLZ-HHHXNRCGSA-N 398.919 4.100 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCSc1ccccc1 3272952 HXFIBMBUDLZDQH-UHFFFAOYSA-N 379.865 4.013 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1C 3291550 UEJJVKFYKGLUFX-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3550299 ZNANLHVQEJMBNE-UHFFFAOYSA-N 393.892 4.124 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCCCC3)s2)cc1 4077774 KDJGNOPWSXBMDA-UHFFFAOYSA-N 390.534 4.096 0 40 GIAB Cc1nc2sc([C@H](c3cccs3)N3CCc4ccccc4C3)c(O)n2n1 4121070 SSZPEGYJVSNZDJ-INIZCTEOSA-N 382.514 4.014 0 40 GIAB Cc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 4268701 KAKMSGJCWWDODP-MRXNPFEDSA-N 398.347 4.194 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)c(OC)c1 4414528 RWEBPFDIPFZAKG-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1 4555372 HIONJWKKPLCTRZ-XMMPIXPASA-N 389.426 4.142 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1 4709910 QTSMTVDWAMIJBE-UHFFFAOYSA-N 378.379 4.421 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1ccc(F)cc1 4735493 MWVNEMMTJXNARK-HSZRJFAPSA-N 399.425 4.491 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@H]1c1ccccc1 4816899 USRCDZLPFLRYCR-OALUTQOASA-N 376.460 4.154 0 40 GIAB CCOc1ccc(-c2cn3c(CC(=O)N4CCCCCC4)csc3n2)cc1 5146961 WTSXUQPBGOCXIO-UHFFFAOYSA-N 383.517 4.407 0 40 GIAB C[C@]1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc2C(=O)O1 5152051 HODGANLPLULLDT-QGZVFWFLSA-N 383.753 4.469 0 40 GIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCOc2cccc(C)c2)C1=O 5304352 VXCYGHRXOMBXPF-QFIPXVFZSA-N 384.451 4.150 0 40 GIAB Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146788 FKZOFSOVTOJFSR-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)COc3ccc4ccccc4c3)c2C(N)=O)C1 6253638 CBHHAWGSXKTDIK-ZDUSSCGKSA-N 394.496 4.143 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(CN(CC)CC)cc2)c1 6629704 HWVPHWGEERVCOB-UHFFFAOYSA-N 399.560 4.444 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc(OC)cc1 7299230 XPWPSSMGVXPVLN-HNNXBMFYSA-N 396.516 4.017 0 40 GIAB COc1ccccc1N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 7522451 KNSGABZKZTWNQV-UHFFFAOYSA-N 379.888 4.007 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccc(Cl)cc1N1CCCC1=O 7755889 XAHCIPZOOZWWES-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB CC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1 8034357 YGRKQFIRNYYTNW-UHFFFAOYSA-N 386.860 4.126 0 40 GIAB CCOc1cc(C(=O)NCCCOC2CCCCC2)cc(OCC)c1OCC 11355832 IKZLZZYABZJYAO-UHFFFAOYSA-N 393.524 4.352 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1 11715593 FDTUBKVGPLQPQV-UHFFFAOYSA-N 377.238 4.002 0 40 GIAB CCCN1CCC(CNc2c(CC)c(C)nc3cc(C4CCOCC4)nn23)CC1 12155464 DDYQWEJRHALLHC-UHFFFAOYSA-N 399.583 4.028 0 40 GIAB CC[C@H](CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1 12239764 MCWAVATYKZWPLG-GOSISDBHSA-N 389.540 4.181 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)c1 12871424 IOHVVYJJQSROFF-SFHVURJKSA-N 383.423 4.230 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCC[C@@H](C(=O)Nc3ccc(OC)cc3)C2)cc1 13549275 MQWGMAHJILVDLK-IYBDPMFKSA-N 382.460 4.087 0 40 GIAB C[C@@H]1CC(O)=Nc2ccccc2N1C(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 13625125 JLUKEAOBVACAOT-KZULUSFZSA-N 383.835 4.246 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)c3ccccc3)ccc2C)cc1 13673673 ZLIPIMUJHBEMEY-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(Cl)cc4)CC3=O)c2c1 13944638 GGUBODQYSIDPFW-INIZCTEOSA-N 395.890 4.159 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccc(OC(F)F)c(Cl)c1 14898986 CTOBLHSZUPFLDP-GFCCVEGCSA-N 394.805 4.471 0 40 GIAB CC(C)Cn1c(SCc2nc(-c3ccccc3)no2)nc2ccsc2c1=O 16843316 AKGSLKCANVRLJU-UHFFFAOYSA-N 398.513 4.456 0 40 GIAB CC[C@H](c1ccc(F)cc1)N(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 19661525 INFXFNMWXIPZFU-MRXNPFEDSA-N 390.842 4.387 0 40 GIAB CCOC(=O)Cn1c(SCCOc2ccccc2Cl)nc2ccccc21 20897483 FQDZGSXPFAATBD-UHFFFAOYSA-N 390.892 4.424 0 40 GIAB Cc1ccccc1COc1ccc([C@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1 20898832 PERQHMZPOSVHHD-HXUWFJFHSA-N 379.485 4.380 0 40 GIAB CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cn1 22419076 IMXBUQPWBRVJBF-UHFFFAOYSA-N 383.455 4.253 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](CC)Oc2ccccc2C)cc1OC 22531210 OWBSNLKXWSOXHX-LJQANCHMSA-N 385.504 4.309 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4ccccc4)c3C)n2)cc1OC 23125455 UZGQINIBMJXXAU-UHFFFAOYSA-N 378.457 4.383 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 25716517 UBNPBPAKFDEVKB-IEBWSBKVSA-N 388.508 4.006 0 40 GIAB CCOc1ccc(C(=O)Nc2cnn(Cc3ccccc3C)c2)cc1OCC 27920322 XGWIDIWFHGRNJM-UHFFFAOYSA-N 379.460 4.290 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)COc2ccc(Br)cc2)o1 29885397 MMOWSYOLMMPWKR-WBMJQRKESA-N 378.266 4.203 0 40 GIAB CCN(C(=O)CNc1ccc(NC(C)=O)cc1C(F)(F)F)c1ccccc1 29902677 YOGGLBPVKSQJSN-UHFFFAOYSA-N 379.382 4.129 0 40 GIAB Cc1cccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 31108528 NTLNSPZVZFPNIE-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB C[C@@H](C(=O)Nc1cccc(NC(=O)CCCc2cccs2)c1)n1cccn1 31613602 NRIXOPGHCRMRBU-HNNXBMFYSA-N 382.489 4.106 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C2CC2)cc1 32604116 BOQYSIHVQOKTMI-UHFFFAOYSA-N 382.464 4.458 0 40 GIAB CC(C)CCn1c(SCC(=O)NCCCOC(C)C)nc2ccccc21 32745230 HMCDECAAGDCXKF-UHFFFAOYSA-N 377.554 4.106 0 40 GIAB CN(Cc1ccc(Br)cc1)C(=O)CCCc1nc2ccccc2[nH]1 32827566 PEWRXOQFERWQJG-UHFFFAOYSA-N 386.293 4.307 0 40 GIAB COc1ccc(Br)c(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1 32987944 CLCMRUFUWFCDAV-IBGZPJMESA-N 397.272 4.372 0 40 GIAB COc1ccc(NC(=O)c2c3c(nc4c2cnn4C(C)C)CCC3)cc1Cl 35686425 DJIUDFJBBYZAMY-UHFFFAOYSA-N 384.867 4.415 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccccc2Cl)cc1 36092272 OFYYPUXUJXJWOP-YKLJGAPNSA-N 379.843 4.231 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCSc1ccc(C)c(C)c1 36874554 XQOSOIBSFBIYES-QFIPXVFZSA-N 394.540 4.476 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2n1 40051396 IAGPPFMTKOSEFN-LJQANCHMSA-N 391.471 4.309 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(Cc1ccsc1)C1CC1 44446738 SWYKBGMQLNJJJS-UHFFFAOYSA-N 377.409 4.000 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 44851425 ZAZRNRMVHIXUOZ-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1C 57369247 RUUGZOXVQMSLQQ-OAHLLOKOSA-N 397.500 4.048 0 40 GIAB CC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 57455940 XBIANOJYTYWWJD-JOCHJYFZSA-N 399.922 4.392 0 40 GIAB CSc1nc2ccc(NC(=O)NCCCOCc3ccco3)cc2s1 58440182 FLWFLBGAPMOFKR-UHFFFAOYSA-N 377.491 4.340 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1F 67293280 ZQWWAIOUGHHEQL-DAFNUICNSA-N 393.349 4.296 0 40 GIAB CCc1noc([C@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)n1 71819339 ZMHDDXYGDPPHRM-QMMMGPOBSA-N 380.271 4.033 0 40 GIAB CC(C)(C)c1nc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)no1 71889692 CJUPVYNDRXEBJN-INIZCTEOSA-N 393.491 4.187 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1oc2ccccc2c1C[S@](C)=O 72295593 NUHADRSNSNFOBE-HHHXNRCGSA-N 398.509 4.193 0 40 GIAB OCc1ccc(-c2cncc([C@H]3CCCN(CCCc4ccccc4)C3)n2)cc1 72359621 CZEBYURZKZCNHI-QHCPKHFHSA-N 387.527 4.448 0 40 GIAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccccc3)n2)s1 72375135 DFRPTSYKVRXLJL-INIZCTEOSA-N 379.489 4.216 0 40 GIAB COc1ccc(OC)c2c1cc(C(=O)N1CCC(c3ccccc3)CC1)n2C 72401722 VTJPRAXDDADZNU-UHFFFAOYSA-N 378.472 4.215 0 40 GIAB CCCCOc1ccc(C(=O)N2CCC[C@H](c3nnc(C(F)(F)F)o3)C2)cc1 77197764 DOIXGNHNCSJYAT-AWEZNQCLSA-N 397.397 4.287 0 40 GIAB CC(=O)Nc1ccc(Cl)c(NCCCc2nc(-c3cccs3)no2)c1 79074945 NNGWNSQEQJJHTC-UHFFFAOYSA-N 376.869 4.455 0 40 GIAB CCN(CC)c1ncc(Cl)c(C(=O)N[C@@H]2CCSc3c(F)cccc32)n1 89969115 OXQFDMLTZROJFT-CQSZACIVSA-N 394.903 4.082 0 40 GIAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccc(F)cc2)cc1 95477545 RQGRQYVGYMYABB-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB O=C(CC1CCOCC1)N1CCCCC[C@H]1c1noc(-c2ccc(F)cc2)n1 96001361 WDALKDXXRWRYHD-SFHVURJKSA-N 387.455 4.136 0 40 GIAB COCCn1c(C(=O)Nc2ccc(C)cc2F)cc2c1c1ccccc1n2C 96062662 LGEAZILFMQCCIB-UHFFFAOYSA-N 379.435 4.479 0 40 GIAB C[C@H]1CN(C(=O)c2ccc3ccc(N(C)c4ccc(F)cc4)n3c2)C[C@H](C)O1 96091368 QNURYWLWSHZCQU-HOTGVXAUSA-N 381.451 4.096 0 40 GIAB COc1ccc(C(=O)CNC(=O)CCc2cn(C(C)C)c3ccccc23)cc1 96114550 GIDXJYLFEJZLHX-UHFFFAOYSA-N 378.472 4.163 0 40 GIAB biogenic Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3cccnc3)CC2)c1 96183735 XJWVHIPBLGTGCQ-XMMPIXPASA-N 385.511 4.246 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@@H]2C1 102554098 DNGSBIQSIWTNIL-WOJBJXKFSA-N 375.424 4.060 0 40 GIAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)o2)CCC[C@H]1C 195529044 LSELYNHNNZHEKN-IATRGZMQSA-N 377.485 4.297 0 40 GIAB CC(C)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 195766520 JZNCAZAHHIXLAO-UHFFFAOYSA-N 378.591 4.187 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224670453 LIBHUSGWRQYHEP-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1CN1CCCC1 224791616 QURBZVSACQHSPW-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1 224840512 WJEHUJYBRQVNFR-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225132967 UIPNXBGJVLTLLR-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 225193933 XGWYKWGOAXQRDW-SFHVURJKSA-N 384.495 4.010 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 225430574 NKJJIAOMPWGVLE-KRWDZBQOSA-N 398.522 4.219 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225712500 FNLVQFQDJSYYCA-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB COC[C@H](C)NC(=O)C1(Cc2ccc(-c3cc(C)cc(C)c3)cc2)CCOCC1 257308560 TXEVOCUMSTUZIS-FQEVSTJZSA-N 395.543 4.461 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)n1 257314271 UWDLHUOPYJLNLQ-JCNLHEQBSA-N 393.516 4.007 0 40 GIAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)NC3CCOCC3)ccc2O1 257331520 XTFQOUHSWMHQKX-HSZRJFAPSA-N 399.918 4.114 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1CCCC[C@H]1CC 260795865 MIFSREUHAPFKMP-GGAORHGYSA-N 386.580 4.494 0 40 GIAB Cc1ccccc1[C@@H](CO)NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CC1 547712705 XLDJFLWOHVFDGX-GOSISDBHSA-N 392.421 4.078 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)c2ccc(F)cc2Cl)c2ccsc2)n1 575614557 WNIDDQKPNGKDFD-KRWDZBQOSA-N 377.872 4.373 0 40 GIAB O=C(c1cc2ccccc2s1)N1CC[C@H](Oc2cnc3ccccc3n2)C1 618254985 JPZFHXAEVKHZTK-HNNXBMFYSA-N 375.453 4.138 0 40 GIAB COC[C@@H]1CCCCN1C(=O)Cc1cccc(OCc2ccc(Cl)cc2)c1 622670328 SQFVKLAAPFFADH-FQEVSTJZSA-N 387.907 4.489 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(Cl)cc3Cl)N2C1=O 2247970 IRZNQEOPNGBRNC-OCCSQVGLSA-N 399.299 4.205 0 40 GIAB COC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2)sc2c1CCCCC2 2300813 AUBIFUSPDKOVKM-JLHYYAGUSA-N 385.485 4.464 0 40 GIAB Cc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472099 YYHUQMFRUWPOPU-CVEARBPZSA-N 384.281 4.078 0 40 GIAB C[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)NCc1ccccc1 2657622 HXXVPFBRFMLEIM-CYBMUJFWSA-N 376.551 4.080 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1 2761532 YZXDFHAKSYILIR-UHFFFAOYSA-N 389.908 4.311 0 40 GIAB O=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1OC(F)F 3283922 QTIUKCICNUKUBB-UHFFFAOYSA-N 389.276 4.102 0 40 GIAB COc1ccc2c(CC(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)coc2c1 3412978 SMNLPMBLQWIJKI-UHFFFAOYSA-N 392.407 4.451 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCSc1c[nH]c2ccccc12 4163729 FULNBUBZYCHHTJ-UHFFFAOYSA-N 377.469 4.049 0 40 GIAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)c1ccco1 4240760 WELUGPFZBLZTGD-OAQYLSRUSA-N 392.455 4.315 0 40 GIAB CCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 4666433 XBBDLGAIBOMCEJ-UWVGGRQHSA-N 393.119 4.284 0 40 GIAB CC[C@@H](Sc1nnc(N)s1)C(=O)Nc1nc(-c2ccccc2)c(C)s1 5016503 UZUMMWYJCVLANS-LLVKDONJSA-N 391.547 4.062 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 5237952 UZQUGZDLEZHDGE-LBPRGKRZSA-N 385.876 4.210 0 40 GIAB CC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1 5682167 JZNQRWBXHDLXTE-YCRPNKLZSA-N 385.460 4.015 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)NCCc1ccc(Cl)cc1 6634632 NNQFPCVNLVRZGQ-SFHVURJKSA-N 398.919 4.166 0 40 GIAB CCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)cc1 6737122 YJQPWRMGZUUGRI-UHFFFAOYSA-N 394.544 4.460 0 40 GIAB COc1ccc2c(CC(=O)NCCc3ccc(C(F)(F)F)cc3)coc2c1 6948036 ZGAIOZMUSNFONL-UHFFFAOYSA-N 377.362 4.362 0 40 GIAB CCc1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1 7016359 AFEPJJAOZYXODP-UHFFFAOYSA-N 376.456 4.405 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)COc2ccc(Cl)c3ccccc23)cc1 7026067 UALDCDCSGOUZSM-UHFFFAOYSA-N 389.860 4.126 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3cccc(Cl)c3)n2)cc1 7037544 UTCXBUPMFVZEFS-UHFFFAOYSA-N 399.903 4.394 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(NC(=O)c2cccs2)cc1 7268992 KHKOQIWYWPVPFF-KRWDZBQOSA-N 378.453 4.254 0 40 GIAB Cc1nnc2c(Nc3ccccc3O)nc3ccc(C(=O)c4ccccc4)cc3n12 7504030 LEXZJQMCWAMMPL-UHFFFAOYSA-N 395.422 4.266 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)no2)cc1 7616108 LDQVQPXMPBAPII-UHFFFAOYSA-N 376.456 4.445 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)ccc21 7670381 KOGSZQYAVWCPBE-UHFFFAOYSA-N 377.473 4.444 0 40 GIAB CCOC(=O)c1c(NC(=O)CSc2ccccc2Cl)oc(C)c1C(C)=O 7735458 CSVPBMRVFMAMIA-UHFFFAOYSA-N 395.864 4.352 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CCc2c(C)noc2C)c1 7737722 AAWGIWHDXVDBIN-UHFFFAOYSA-N 377.444 4.423 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(Br)s2)N1C[C@@H]1CCCO1 8163151 CTCSDCSIZYTDMQ-ZBEGNZNMSA-N 393.306 4.256 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1C 8291730 DQXSEURXTXJLMY-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc2ccccc2o1 8784755 RLTWCICKHGPTCK-UHFFFAOYSA-N 394.456 4.148 0 40 GIAB CCOc1ccccc1C1=N/C(=C/c2ccc(OC(F)F)c(OC)c2)C(=O)O1 9500796 OCOKKSUDCBAMCD-GXDHUFHOSA-N 389.354 4.040 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)N(Cc1ccccc1)Cc1ccco1 9583064 QQTRTFVFPGDMME-UHFFFAOYSA-N 395.480 4.372 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)o1 9641988 YCPPHEVVYXCKHA-UHFFFAOYSA-N 382.397 4.253 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1F 10326739 WREVEJTWOIVBNB-UHFFFAOYSA-N 376.431 4.103 0 40 GIAB O=C1CCSc2ccc(C(=O)NCCOc3ccc4ccccc4c3)cc2N1 10994533 DIHQGCGKDBVNDA-UHFFFAOYSA-N 392.480 4.083 0 40 GIAB O=C(Cn1c(CO)nc2ccccc21)Nc1ccccc1Sc1ccccc1 12538447 LFCXSKAZPMIQCD-UHFFFAOYSA-N 389.480 4.319 0 40 GIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1nc(-c2ccccc2)cs1 12593633 JKHKMLSEUKJBTD-UHFFFAOYSA-N 397.529 4.345 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCC(C)CC2)cc1 13041391 AEIYXGKQEGZXJU-KRWDZBQOSA-N 395.503 4.006 0 40 GIAB CCc1c(C)nn(-c2nc(C)cc(C)n2)c1OC(=O)Nc1ccc(Cl)cc1 14608437 BNGUMRLRLBWJPI-UHFFFAOYSA-N 385.855 4.414 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(C)cc(=O)oc4c3)n2)cc1 18947434 TVDJFPFSRRQTDA-UHFFFAOYSA-N 389.411 4.031 0 40 GIAB O=C(CCCOc1ccccc1F)N1CCC[C@@H]1c1n[nH]cc1-c1ccncc1 19350270 JJTXMCRLOFKTNR-LJQANCHMSA-N 394.450 4.134 0 40 GIAB CCC(=O)N1CCC(Cc2ccc(-c3ccccc3F)cc2)(C(=O)N(C)C)CC1 19700430 DSUWMNSDBZVXDC-UHFFFAOYSA-N 396.506 4.142 0 40 GIAB O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)c1ccc(Cl)cc1 19819292 IKGZFXBFPFAKLF-UHFFFAOYSA-N 377.831 4.190 0 40 GIAB CCN(CC)CCNCc1cccc(OC)c1OCc1ccc(Cl)cc1 19872202 SJUGVLIHDFPBIG-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB COc1ccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1 19897309 UFOKRUZZFVCWKA-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccc(OCC(C)C)cc1 20142012 GLGZGCGPNULZTH-UHFFFAOYSA-N 377.824 4.334 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1Cl 20142272 TZVVEPMPBWZYHQ-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3n[nH]cc32)ccc1OCc1ccccc1Cl 20720723 JNDNUCRTMNCDPI-AWEZNQCLSA-N 383.835 4.125 0 40 GIAB CN(CCCNC(=O)c1cccnc1Sc1ccccc1)Cc1ccccc1 22507277 GDGJYRBDHHTKAR-UHFFFAOYSA-N 391.540 4.485 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(CN2C(=O)CCC2=O)cc1 22975926 KSRYUIOSWRYPKQ-UHFFFAOYSA-N 396.446 4.159 0 40 GIAB CC(C)(C)c1ccc(O)c(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)c1 23021241 XOEWVXORFXICEI-AWEZNQCLSA-N 386.517 4.242 0 40 GIAB O=C(C[C@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccc(F)cc1 23411263 FJUFHTRTUBJKGV-IBGZPJMESA-N 392.434 4.035 0 40 GIAB O=C(CCc1ccsc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 23875632 PTGCHIOQCCPDHL-UHFFFAOYSA-N 385.920 4.231 0 40 GIAB Cc1noc(C)c1CNc1cccc(C(=O)N2CCc3sccc3C2)c1C 26783104 DIMZORNIZVXNRY-UHFFFAOYSA-N 381.501 4.472 0 40 GIAB CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc3ccccc23)NC(=S)N1 26920059 FFWVCIJTKBVGKV-FQEVSTJZSA-N 391.471 4.410 0 40 GIAB CN1CCN(CC[C@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)CC1 27579242 RBAQEFQJTOICJY-QUCCMNQESA-N 378.988 4.341 0 40 GIAB Cc1nn(-c2ccc(C(=O)N[C@H](C)c3cccnc3)cc2)c(C)c1Br 28894156 DBBKBVBYLIVUTK-GFCCVEGCSA-N 399.292 4.138 0 40 GIAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc(Br)ccc1O 30135955 UKLUIHSVOFIEIU-UHFFFAOYSA-N 378.310 4.443 0 40 GIAB COc1ccc2nc(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1 30608397 ORBUWSLRTWMGCK-UHFFFAOYSA-N 395.890 4.168 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 30869007 UXWOZSFMRXLLTR-FQEVSTJZSA-N 380.488 4.336 0 40 GIAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1cccc(OC(F)(F)F)c1 31035398 FESLAWWMKHRJFF-ZDUSSCGKSA-N 378.350 4.115 0 40 GIAB CCN(CC)CCn1c(NC(=O)Nc2ccc(F)cc2F)nc2ccccc21 32502532 GLFUTJJAYVOISP-UHFFFAOYSA-N 387.434 4.300 0 40 GIAB C[C@@H](NC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2 32678970 KXRVBFQQROBUNX-CQSZACIVSA-N 397.402 4.260 0 40 GIAB Cc1cc(C)n(CC(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)n1 32836742 KBUXPNUTJFSYOH-UHFFFAOYSA-N 392.431 4.172 0 40 GIAB COc1ccc(OCc2noc(CN3CCCSc4ccccc43)n2)cc1 32868792 FBAVMAXORNAVCH-UHFFFAOYSA-N 383.473 4.160 0 40 GIAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)NCc1ccco1 36182119 KDHLNWPRXGKYJT-UHFFFAOYSA-N 375.453 4.324 0 40 GIAB CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1 40143230 PSNDKDOPOJINCF-UHFFFAOYSA-N 377.488 4.302 0 40 GIAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1)N1CCCC1 44086954 ZAPLGMXIYGVWEJ-UHFFFAOYSA-N 381.476 4.393 0 40 GIAB Cc1ccc(CNS(=O)(=O)c2cc(Cl)c(C)cc2Br)cc1 54363187 WTXRWKQZSNTDDP-UHFFFAOYSA-N 388.714 4.198 0 40 GIAB Cc1nc(C)c([C@@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2)s1 56487001 IXXDPMZCJSZUPN-PBHICJAKSA-N 389.521 4.203 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)NC[C@@H](C3CCCCC3)N(C)C)c2)n1 58086356 KHBVVUSXYJOXEB-NRFANRHFSA-N 383.540 4.121 0 40 GIAB O=C(NCc1cccc(Oc2ccccc2)c1)c1ccc(N2CCOCC2)cc1 58441072 KEJAFLUUTGUZKU-UHFFFAOYSA-N 388.467 4.246 0 40 GIAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC(C)C)cc1 79190102 PDAJCOOBOKIHRV-GHTZIAJQSA-N 394.423 4.036 0 40 GIAB biogenic COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCO)c1 85430306 YKDJLBIWADLZGG-DEOSSOPVSA-N 398.462 4.381 0 40 GIAB COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1 89469856 GXWWGGFXLWQLPL-QFIPXVFZSA-N 392.480 4.235 0 40 GIAB COc1ccc(S(=O)(=O)N(CCc2cccs2)Cc2ccoc2)c(C)c1 90612397 PBFCMWSINBAKBH-UHFFFAOYSA-N 391.514 4.092 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)C3=NO[C@@H](c4ccccc4)C3)cc2F)n1 95369432 RFMYSAUXNNMRQE-HXUWFJFHSA-N 378.407 4.084 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CC2(CCN(Cc3ccccc3F)CC2)C1 96203014 ROQQUHICSKTMOI-UHFFFAOYSA-N 386.898 4.146 0 40 GIAB O=C1Nc2cccnc2Sc2ccc(NC(=O)c3c(F)cccc3F)cc21 96230892 ZHEFWEYAGJQCOT-UHFFFAOYSA-N 383.379 4.329 0 40 GIAB CO[C@@H](CNC(=O)CCc1ccccc1Br)c1cccc(F)c1 96388339 AJRYAZFSZQOOGE-KRWDZBQOSA-N 380.257 4.025 0 40 GIAB C[C@@H](NC(=O)N1CC[C@H](c2ccccc2)C1)c1ccc(N2CCCC2=O)cc1 97000022 VFVCOIGBTSOBIT-XLIONFOSSA-N 377.488 4.074 0 40 GIAB COc1ccc(CN2[C@@H]3CC[C@@H]2CC(NC(=S)Nc2ccccc2)C3)cc1 100423503 KRELVSDFEMXNCM-WOJBJXKFSA-N 381.545 4.177 0 40 GIAB C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103119759 KGHPJNWAPITHMI-GARXJVFOSA-N 377.575 4.485 0 40 GIAB Cc1cc(C)c(OCC(=O)n2cc(CO)c3ccccc32)c(Br)c1 216819829 GSLUUTOXFBCRCK-UHFFFAOYSA-N 388.261 4.232 0 40 GIAB CN(c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1)S(C)(=O)=O 222406180 GLGYMDNIKHUQNW-UHFFFAOYSA-N 396.468 4.127 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 222862928 HYIUVRCFBVZZOZ-ZWKOTPCHSA-N 397.573 4.328 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)NCc1ccc(-n2ccnc2)cc1 223235642 LONGLESDXRMOLT-UHFFFAOYSA-N 389.883 4.214 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)ccc1Cl 223831329 LXVUELNGNKVMLF-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2)n1 223835294 ACHCMEDCJJJZKC-UHFFFAOYSA-N 391.515 4.480 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224223546 UTRNIVZSHFRCPS-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224874559 CFHUMWZJOYUCKR-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1 225301068 CCSQWDPSRVKNOV-UHFFFAOYSA-N 387.534 4.092 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(O[C@@H]2CCSC2)nc1 225715237 PRYFUAPKVYBIHZ-GFCCVEGCSA-N 391.905 4.481 0 40 GIAB O=C(CC1(O)CCCCC1)N1CCC[C@@H]1c1cccc(Nc2nccs2)n1 257207009 BFWSMJVBZFMRCQ-MRXNPFEDSA-N 386.521 4.031 0 40 GIAB CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)n(C)n1 257224739 FDCTZOVRPIACIM-HXUWFJFHSA-N 392.503 4.490 0 40 GIAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccccc2)nc1COc1ccc(F)cc1 257251246 JPZQEQRZXLCRGH-HXUWFJFHSA-N 393.418 4.234 0 40 GIAB O=C(c1ccncc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257252003 JTEPYOCIRXPFEP-AZUAARDMSA-N 398.890 4.270 0 40 GIAB Cc1noc(C)c1-c1ccc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)nc1 257337692 YTZJPJTTXQULSC-HXUWFJFHSA-N 379.435 4.399 0 40 GIAB Clc1cccc(CN2CC[C@@]3(C2)CN(Cc2ccccn2)c2cccnc23)c1 306133861 MXZNGKODTJSBEM-HSZRJFAPSA-N 390.918 4.294 0 40 GIAB Cc1ccccc1CC(=O)N1Cc2ccccc2-c2nc(N(C)C)sc2C1 306138186 RSAMKOUMHFZBMF-UHFFFAOYSA-N 377.513 4.269 0 40 GIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1 408628976 YWLZHCUQLHJGSM-UHFFFAOYSA-N 394.443 4.450 0 40 GIAB COc1cc2c(cc1C)-c1nc(NC(=O)c3ccccc3OC)sc1CC2 409050884 CBMZNHVTIQKZSC-UHFFFAOYSA-N 380.469 4.487 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@](O)(C(F)(F)F)C2)cc1 409099280 KSHROXSMARFNJZ-SFHVURJKSA-N 396.796 4.404 0 40 GIAB CCc1ccc(-n2c(SCC(=O)OC)nnc2-c2ccc(Cl)cc2)cc1 409104403 ZCMLUKHFJVFKJD-UHFFFAOYSA-N 387.892 4.415 0 40 GIAB CC1(C)OC(=O)C([C@H](c2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409121813 YBDJRGSKYOTUOA-QGZVFWFLSA-N 383.831 4.406 0 40 GIAB CC(C)CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1CCCC1)C2 585107496 XZUDWJXHJZPPNJ-XMMPIXPASA-N 392.547 4.356 0 40 GIAB CC(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C[C@@H]1c1ccccc1 585261795 LPWIFBURNGQIIB-XMMPIXPASA-N 398.506 4.251 0 40 GIAB Cc1csc2nc(CC(=O)O[C@@H](C)c3nc4cc(Cl)ccc4n3C)cn12 1126630543 IXTLSNHDXZRPRZ-NSHDSACASA-N 388.880 4.091 0 40 GIAB CCc1nccn1CCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615158678 RXRCFQMNVQDRSN-PMACEKPBSA-N 398.526 4.023 0 40 GIAB CC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 759031 DOSRLQSRDHDINT-CYBMUJFWSA-N 384.526 4.396 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1 899806 CPMVDBMDFUQUDS-UHFFFAOYSA-N 386.908 4.327 0 40 GIAB COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(Br)cc2)cc1 1438852 MDHGKPISBINDTR-INIZCTEOSA-N 392.274 4.014 0 40 GIAB CCOc1ccc2nc(SCCN3C(=O)c4ccccc4C3=O)sc2c1 1469867 XUDUNBZYTIZGOL-UHFFFAOYSA-N 384.482 4.083 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1484334 KXGVEGMKQFWNSR-SYSXUHNUSA-N 392.580 4.478 0 40 GIAB biogenic,fda CCN(CC)CCCNc1ncnc2c1oc1nc(C)c3c(c12)CC(C)(C)OC3 2226412 JKBINAIOHIXMRP-UHFFFAOYSA-N 397.523 4.075 0 40 GIAB CCCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 4161389 AXUWWEZTCSUFEL-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O)c1ccccc1 4320288 CQFQUPAQZWOXJS-UHFFFAOYSA-N 375.815 4.496 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(C)cc1C 4943869 IGOKVNQGCYANEK-UHFFFAOYSA-N 395.459 4.033 0 40 GIAB O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc(-c2ccccc2)cc1 5053792 HQPJRDVHZMEKPH-UHFFFAOYSA-N 388.452 4.010 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)C1CCCCC1 5375156 WFNUXPDIVVYDJF-UHFFFAOYSA-N 398.528 4.347 0 40 GIAB O=C(c1ccco1)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 5626493 MGSZTRIDMZTQJX-UHFFFAOYSA-N 393.830 4.012 0 40 GIAB CCN1CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1 5807731 LFQIXZHWOHBULT-AZUAARDMSA-N 378.299 4.406 0 40 GIAB Cc1cc([C@H]2NN=C(c3ccccc3)S2)c(C)n1-c1ccc(C(=O)O)cc1 6275729 SVVSLGIZKMJGQG-FQEVSTJZSA-N 377.469 4.489 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2CCCC2=O)cc1 6362452 UKACDVMFGISJPZ-HNNXBMFYSA-N 390.439 4.031 0 40 GIAB CCCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O 6510038 AHJKVJGTPMVVKL-UHFFFAOYSA-N 392.484 4.367 0 40 GIAB CCOC(=O)Nc1ccc2c(CN[C@@H](C)c3ccccc3OC)cc(=O)oc2c1 6625467 NKGODIXCUZZCTK-AWEZNQCLSA-N 396.443 4.221 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4OC)nc32)cc1 6673666 CJLUUJGWRFDROT-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 6788758 QKZUGALWAKAASH-UHFFFAOYSA-N 393.870 4.332 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1 6886912 VNZIWEDNFWODSI-UHFFFAOYSA-N 384.530 4.498 0 40 GIAB O=C(CSc1cccc2ccccc12)Nc1ccccc1N1CCOCC1 7099412 IEQSZNWLPJDQOF-UHFFFAOYSA-N 378.497 4.407 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)c3ccccc3[S@](C)=O)cs2)cc1 7103834 VEDLWVUEESTGQV-AREMUKBSSA-N 386.498 4.290 0 40 GIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)c1 7605369 DKVVCOWIQASIBY-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB CCOc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1 7918356 FFJIICSFPMVWNS-UHFFFAOYSA-N 376.441 4.404 0 40 GIAB COc1ccc(OCCN(C)C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1 7990358 CWONKPYXJPEZOL-KRWDZBQOSA-N 393.483 4.498 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCCSCc1ccc(Cl)cc1 8041375 DWJUOMIPXDMLAY-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)/C=C/c1ccccc1 9184069 SWRQXWGOEHOWDX-ZHACJKMWSA-N 394.427 4.014 0 40 GIAB O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccccc2F)cc1 9189856 HQSSAHRRVSYGGT-UHFFFAOYSA-N 378.359 4.029 0 40 GIAB O=C(CCNC(=O)c1ccsc1)NCc1ccc(-c2ccc(Cl)cc2)o1 10811086 BFCKHGREBMZGNH-UHFFFAOYSA-N 388.876 4.098 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cn2cncn2)cc1 10817596 GSMVYIFIKRHILM-UHFFFAOYSA-N 395.875 4.356 0 40 GIAB O=C1O[C@H](C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)Cc2ccccc21 10917678 NYQWBFWKILQZHD-NSHDSACASA-N 393.251 4.323 0 40 GIAB Cc1ccc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)cc1C 11915525 AHCWRLQWFJNDOJ-UHFFFAOYSA-N 395.459 4.406 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(CCC3CCCC3)n[nH]2)cc1 12104528 GOWCDXZDSFZPQN-AWEZNQCLSA-N 386.521 4.249 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)/C=C/c1nc2ccccc2o1 12543389 KWFXYQWHDAZPHI-BUHFOSPRSA-N 375.472 4.490 0 40 GIAB Cc1ccc2nc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)[nH]c2c1 12657023 SWWDGFSSAORLGH-UHFFFAOYSA-N 382.514 4.340 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccccc1OC[C@H]1CCCO1 12748240 BYCUVTVAXUCESF-OAHLLOKOSA-N 376.250 4.259 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1 13004440 OIEYVIDJOBFZDJ-QFIPXVFZSA-N 398.934 4.389 0 40 GIAB CC1CCN(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)CC1 13040124 CPAMVPVFMZRXFK-UHFFFAOYSA-N 379.913 4.046 0 40 GIAB COc1ccc(-c2cc(C(=O)O)c3c(-c4cccc(OC)c4)[nH]nc3n2)cc1 13363546 RKFYJMGWKFZOIR-UHFFFAOYSA-N 375.384 4.007 0 40 GIAB Cc1cccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 13670936 XFDOKBITHIGWSZ-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Br 14634868 PEONEYRPRNULPK-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC)c(Br)c2)cc1 15602044 WGWZCTQILCMIJD-QGZVFWFLSA-N 390.277 4.444 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)Cc3ccccc3F)CC2)C1 19019862 SROHERDOJMXILN-UHFFFAOYSA-N 396.506 4.380 0 40 GIAB C[C@@H](CN1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1)c1ccccc1 19456119 YOYHAPGVXPXPND-XOYOTBSWSA-N 393.457 4.081 0 40 GIAB CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1 19500060 ZQUMLALSZJFWQH-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB CN(C)c1cc(C[C@@H](NC(=O)C2CCCC2)c2ccccc2)nc(C2CC2)n1 19584246 DBFHREIWUGQGMN-HXUWFJFHSA-N 378.520 4.010 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@H](c2nccnc2-c2cccc(F)c2)C1 19693261 ICOWUGBTLCVPSD-NRFANRHFSA-N 393.462 4.173 0 40 GIAB Cn1cnc2ccc(NC(=O)CCCc3nc4cc(Cl)ccc4n3C)cc21 19714230 NXLRWPKOQUBBNR-UHFFFAOYSA-N 381.867 4.075 0 40 GIAB C[C@@H](Oc1ccccc1)c1nnc(NC(=O)c2cn3cc(Cl)ccc3n2)s1 19716762 WWYINEJYHQCUEZ-LLVKDONJSA-N 399.863 4.232 0 40 GIAB Cc1nn(C)c(C)c1C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 22133595 YWKUIBZQASRIPB-UHFFFAOYSA-N 387.439 4.225 0 40 GIAB CCc1ccc(O[C@H](C)C(=O)Nc2nonc2-c2ccc(OC)c(C)c2)cc1 27793805 PSWXZJGPAUOMPF-CQSZACIVSA-N 381.432 4.022 0 40 GIAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccccn1 32609861 SFSSGEYGAXHAJJ-UHFFFAOYSA-N 390.365 4.203 0 40 GIAB COc1cc(CNC(=O)CCC2CCCCC2)ccc1OC[C@H]1CCCO1 32930378 NBFBXEBQVLMFSH-LJQANCHMSA-N 375.509 4.230 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccccc2COc2ccccc2)C1 32936016 YPUQUZSUZOEZHE-BGYRXZFFSA-N 380.532 4.363 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2cccs2)n1)Nc1ccccc1 33324948 VDKXQQKIDNABEP-UHFFFAOYSA-N 377.425 4.483 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1cccs1 35313294 WRXDTJUSIKQWJH-UHFFFAOYSA-N 395.509 4.423 0 40 GIAB COc1ccc(N2C(=O)[C@H](Oc3ccc(C)cc3C)[C@@H]2c2cscn2)cc1 40157655 RDIXFYAWKHAZPY-VQTJNVASSA-N 380.469 4.304 0 40 GIAB CCCOc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1Br 41095643 HVQYYWKSJUMHRN-UHFFFAOYSA-N 390.343 4.191 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 42380093 WJUYUTWWUPHADC-AWEZNQCLSA-N 397.475 4.373 0 40 GIAB COc1ccc(NCC(=O)N2c3ccccc3CC[C@@H]2C)cc1OC(F)F 56163973 SZZFUXPOEAVWSF-ZDUSSCGKSA-N 376.403 4.076 0 40 GIAB CCN(CC)C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 59047269 RSAUDUDJFZAHSG-UHFFFAOYSA-N 394.544 4.013 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)s1 61997183 FUVDQKSNPOUZSF-UHFFFAOYSA-N 386.477 4.431 0 40 GIAB COc1ccc(CCCNC(=O)CSc2ccc(Cl)cc2)cc1OC 65086798 OEHJGCRKNGWBNY-UHFFFAOYSA-N 379.909 4.198 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)cc2F)n1C[C@@H]1CCCO1 67259335 RZOJNGPSCNIYJZ-HNNXBMFYSA-N 388.439 4.146 0 40 GIAB Cc1ccccc1NC(=O)CSc1nccn2nc(-c3cccs3)cc12 67290101 ZFGFVXVRGWUPAH-UHFFFAOYSA-N 380.498 4.497 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)o1 68713137 CBEXQQUXLRUJDF-QFIPXVFZSA-N 395.842 4.249 0 40 GIAB C[C@H](CNC(=O)Nc1ccc(N2CCCCC2)cc1)N1CCc2ccccc2C1 71849588 MLKVEWZZBPUEAU-LJQANCHMSA-N 392.547 4.245 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(n2cnc3cccnc32)CC1 72366013 VEAGIWBWFYOTKM-UHFFFAOYSA-N 379.851 4.043 0 40 GIAB CN(C)c1cccc(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 89326786 SYZGPVVYFXZESC-UHFFFAOYSA-N 391.315 4.115 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1 95482493 YORAFCADQNMBFL-FQEVSTJZSA-N 393.487 4.423 0 40 GIAB COc1cc(C(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)ccc1Cl 95976083 HYGBZOINJNLSPW-UHFFFAOYSA-N 391.805 4.432 0 40 GIAB COc1cccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2ccccc2)c1 100423273 UXMLGMAISQONSR-WOJBJXKFSA-N 381.545 4.177 0 40 GIAB CC(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2C)cc1 100908752 ZFJJFJJGCAYNIV-JZJYNLBNSA-N 379.268 4.490 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](CC(C)C)[C@@H]2C1=O 101033536 JUUJKPHJIMKYQY-UFYCRDLUSA-N 398.890 4.373 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1 102734224 QKTVQSXOOWUXFK-SLFFLAALSA-N 390.464 4.108 0 40 GIAB Cc1nn2c(C(F)(F)F)ccnc2c1/C=C/C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 107480438 OVTOPZYBGDGXTR-PLRLYUCXSA-N 392.425 4.011 0 40 GIAB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N/Nc1ccccc1Br 107814917 XSRJQYBLRACPHF-HMMYKYKNSA-N 391.656 4.293 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 219203250 LRMYJKCVRNGRAS-NRFANRHFSA-N 380.488 4.339 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3C[C@@H]3CCCO3)N21 222686380 ZTTHKDXAEIIQQI-XAMWDVODSA-N 382.533 4.042 0 40 GIAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC)cc1 222798263 WZPLLBSSORUPQZ-RTWAWAEBSA-N 392.528 4.263 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 222803106 OUORUKOTYWWAAR-MOPGFXCFSA-N 393.468 4.032 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 222969144 CUMVMGHWDSESLK-OAQYLSRUSA-N 398.572 4.339 0 40 GIAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2cc(F)ccc2OC)cc1C(C)C 223375429 BWSNFKJLNHYWNJ-CQSZACIVSA-N 395.496 4.314 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(OC)cc2C)cc1 224387278 QVGKTOAVUUAPPO-UHFFFAOYSA-N 391.489 4.070 0 40 GIAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)c1 224521078 ADLJUFXOIMSTDP-WOJBJXKFSA-N 378.501 4.212 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C)cc2)cc1 224876282 QVGLZDMJFFVRIV-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CC(C)Sc1ccc(CC(=O)N[C@H](c2cccnc2)C2CCOCC2)cc1 225618660 RAMVVFAYDAFLGB-QFIPXVFZSA-N 384.545 4.409 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225661658 BSFXYOKSQGCSGV-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB COc1ccc(NC(=O)c2sc([C@H]3CCCOC3)nc2C)c2ncccc12 551962780 CZEXSWKLLWXZHK-ZDUSSCGKSA-N 383.473 4.155 0 40 GIAB O=C1CCCc2cc(C(=O)NCC3(c4ccc(F)cc4)CCCC3)ccc2N1 611919639 YHZHLWRUDSYQIZ-UHFFFAOYSA-N 380.463 4.342 0 40 GIAB CC(C)(C)C(=O)NCc1nc(C2(c3ccc(C(F)(F)F)cc3)CCC2)no1 656054227 NQEIBKHOCXZCBZ-UHFFFAOYSA-N 381.398 4.221 0 40 GIAB COc1ccc([C@H]2O[C](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1 1560411602 IMCIMIOFXWYEJK-PKOBYXMFSA-N 398.435 4.319 0 40 GIAB CCCOc1ccc(OCC(=O)Nc2c(O)ccc(Br)c2C)cc1 1637610313 PDCVQAGACQYMHJ-UHFFFAOYSA-N 394.265 4.269 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCC(F)(F)CC1 2298215304 GZIXAUKVFFJFTO-OAHLLOKOSA-N 390.396 4.175 0 40 GIAB Cc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1 902364 VXUUIZPBECBNRC-UHFFFAOYSA-N 382.923 4.354 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Cl 1262265 FTUTYQVRXKBTLG-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccc1F 2323864 CGWKRDXCYLYISN-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2C)cc1 2355272 NWLSKNLMMMVQHL-UHFFFAOYSA-N 386.451 4.460 0 40 GIAB aggregator CCCCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2448039 MSNPWKNJSXRXHH-UHFFFAOYSA-N 394.500 4.190 0 40 GIAB COc1ccc(NCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 2887500 YSAPJGYPWYWZJE-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB Cc1ccc(-c2csc3ncnc(OCC(=O)N4CCC[C@@H](C)C4)c23)cc1 3293260 SDJNOVIPUJCSGE-OAHLLOKOSA-N 381.501 4.304 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)ns2)cc1 4167419 BWKKMZQFKKSORH-UHFFFAOYSA-N 399.497 4.031 0 40 GIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc3ccccc23)cc1 4681240 WTOANLWFNMAKBC-UHFFFAOYSA-N 396.512 4.098 0 40 GIAB O=C(O[C@@H](C(=O)NCCc1ccccc1)c1ccc(Cl)cc1)c1ccco1 4900778 RKQTXAMJFNZKNU-LJQANCHMSA-N 383.831 4.190 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1 4948218 HSXRDQYAZXEWRU-OAHLLOKOSA-N 381.501 4.405 0 40 GIAB C[C@H](NC(=O)CSc1nnc2ccccn12)c1ccc(Cl)cc1Cl 5212967 TXTARQIMGUBHCN-JTQLQIEISA-N 381.288 4.006 0 40 GIAB CN1N=C(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CCC1=O 5950885 AEOJUNAFZNYKCY-UHFFFAOYSA-N 390.468 4.024 0 40 GIAB Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1C(=O)O 6571310 XBZZKMCTFLXOCD-UHFFFAOYSA-N 390.464 4.487 0 40 GIAB NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3F)o2)sc2c1CCCC2 6609503 XOBXMKPQTXCVNL-UHFFFAOYSA-N 384.432 4.377 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cccc(F)c2)cc1 6630410 ZYYBEIWUMKBGOH-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB COc1ccc(-c2noc(CN(C(=O)CSc3ccccc3)C(C)C)n2)cc1 6719491 FCYJZAFQTMZGMM-UHFFFAOYSA-N 397.500 4.275 0 40 GIAB CCc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12 7424563 YLXIHLKTAJYGCP-UHFFFAOYSA-N 380.473 4.385 0 40 GIAB O=C(COc1ccc2ccccc2c1)NCc1nc(-c2ccc(Cl)cc2)no1 7759268 PWWCUYFGOOXASP-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 7881838 NSJRLGNQHKZULB-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB CCOc1ccc(NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1 7942876 MOEWWPPPZSOWLW-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1C 7970724 PRGGCCLMWNSFPR-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB C[C@@H]1Cc2ccccc2N1CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 8189482 DJAGETUYMJTAHN-QGZVFWFLSA-N 385.467 4.329 0 40 GIAB COc1ccc(-c2nn(CCc3ccccc3)c(=O)c3nc(C)sc23)cc1 8955438 ZALGQDAEFPUOGE-UHFFFAOYSA-N 377.469 4.080 0 40 GIAB CC(=O)Cc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)[nH]2)c1 9190183 IGOWEPVGFAJSLT-UHFFFAOYSA-N 393.512 4.171 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(C2CC2)nn1-c1ccccc1 9608155 BUVSLDXQNUWFAK-UHFFFAOYSA-N 397.482 4.208 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)C1 12145555 USXJIDWZPYNERT-XFQXTVEOSA-N 399.510 4.346 0 40 GIAB CCn1cc(CC(=O)N[C@H](C)c2nc(-c3ccccc3C)no2)c2ccccc21 12148617 VCRFQFSQCBCYJG-MRXNPFEDSA-N 388.471 4.440 0 40 GIAB CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C)cc1 12627847 OBZKVJNWKFZOFO-NRFANRHFSA-N 377.488 4.497 0 40 GIAB C[C@@H](Sc1ccccc1C(=O)O)C(=O)N1CCC(Cc2ccccc2)CC1 12779041 QOTPDMFTRFJMKG-MRXNPFEDSA-N 383.513 4.347 0 40 GIAB CCC[C@H](CNC(=O)CSc1nc(C)n[nH]1)c1ccc(Cl)cc1Cl 12808884 ZBLLDBXTFSOXKZ-LLVKDONJSA-N 387.336 4.212 0 40 GIAB C[C@@H](NC(=O)c1cccs1)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 12973488 XRASZODVJCDFGV-CQSZACIVSA-N 398.459 4.114 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2Cl)[C@H](C)CN1C(=O)c1ccccc1Cl 13969283 ONONIYBUAMVCQV-OKILXGFUSA-N 391.298 4.369 0 40 GIAB CSc1ncc(C(=O)OCc2cccc(F)c2F)n1-c1ccc(F)cc1 14677890 IEBCQPIYFOMNOS-UHFFFAOYSA-N 378.375 4.369 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1cc(-c2cccs2)on1 15859698 LVGYGRDIFVLFRG-HNNXBMFYSA-N 387.530 4.422 0 40 GIAB CNc1snc(C)c1C(=O)OCc1cc2ccc(OC)cc2nc1Cl 16552904 HWDRDOQXPSKHGD-UHFFFAOYSA-N 377.853 4.060 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1 16553275 ZLSIZTOVHLPCSJ-UHFFFAOYSA-N 383.517 4.366 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3)cc21 17286591 GQAVMSJPSJAHPR-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 18217507 RXEKYLPABXLSBX-UHFFFAOYSA-N 386.495 4.116 0 40 GIAB NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccncc2)C1 19374273 CFEWPZLQVUPDQR-RUZDIDTESA-N 385.511 4.059 0 40 GIAB CCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)CCC2 19706202 UVMBSSZSEJBVJG-OAQYLSRUSA-N 392.547 4.244 0 40 GIAB COc1ccc2[nH]c(C)c(C(=O)NCCc3cn(C)c4ccc(F)cc34)c2c1 19717749 ZMMVTHUZLHTULN-UHFFFAOYSA-N 379.435 4.088 0 40 GIAB COc1cc(NC(=O)COc2ccc(C)cc2C)ccc1-c1ccc(CO)o1 20144062 KIVJFNNYFJBKIR-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CSc3ncc4ccccn34)c2)cs1 21100225 LIYRJJXPLNFFGF-UHFFFAOYSA-N 380.498 4.497 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1 23126455 KFEUFSAXIWNUKC-UHFFFAOYSA-N 375.453 4.072 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2)cc1 23890055 DARYPGUOJBBGCL-UHFFFAOYSA-N 378.432 4.472 0 40 GIAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(C(C)(C)C)ccc2O)c1 24865897 FLXYMTKJXIIZMD-UHFFFAOYSA-N 390.505 4.094 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccnc1Oc1ccccc1)c1cccc(F)c1 25382880 NYXOFULRVNWMTE-HXUWFJFHSA-N 379.435 4.046 0 40 GIAB CN(C)[C@H](CNC(=O)COc1ccccc1Cl)c1ccc(C(C)(C)C)cc1 28289308 LCERSQHSYDQFNB-LJQANCHMSA-N 388.939 4.435 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 29319928 LANYCHHSTHNTHR-OXQOHEQNSA-N 396.922 4.483 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2c(C)c(-c3ccc(F)cc3)nn21 32094259 NKKNTIFDRBRYDE-INIZCTEOSA-N 394.406 4.178 0 40 GIAB O=C(CCSc1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCO2 32808708 RKVRZHSTACACSC-KRWDZBQOSA-N 387.476 4.443 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)[C@@H]1CCCc2ccccc21 32836060 DJYZRAQWXXSCKA-OAQYLSRUSA-N 387.483 4.208 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](C)c1ccc3c(c1)CCCC3)CC2 32863136 WYNIHEBOVVGBIL-MRXNPFEDSA-N 394.515 4.412 0 40 GIAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccccc1 32876588 FRJBOIKPHPCFCB-QGZVFWFLSA-N 391.496 4.407 0 40 GIAB COc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 33859935 JKQXZKOWCFEAMF-UHFFFAOYSA-N 397.422 4.114 0 40 GIAB COc1ccccc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 37208921 HVPBAGSKPLSZIX-HXUWFJFHSA-N 384.526 4.404 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CCC(c2nnc(-c3ccco3)o2)CC1 44098730 GVWCICKCBKVRQW-UHFFFAOYSA-N 388.427 4.140 0 40 GIAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)c1cccc(Br)c1 45888973 ADYFFEAYAYLELJ-UHFFFAOYSA-N 391.294 4.214 0 40 GIAB COc1ccc(CC(=O)Nc2c(C)cc(Br)cc2C)cc1OC 45999091 VRWXDYMDMKHNDF-UHFFFAOYSA-N 378.266 4.264 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)N1CCc2cc(Br)ccc21 58162630 UICSGZNGTQOGCW-OAHLLOKOSA-N 394.357 4.176 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccnc3)[C@H]2c2cccs2)cc1 58354681 AFAJSOPJWVTFFM-PXNSSMCTSA-N 377.469 4.184 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3c(-c4ccc(F)cc4)nsc32)cc2c1OCO2 66091433 JGMAMFQHXVRRLY-ZDUSSCGKSA-N 398.415 4.161 0 40 GIAB CCCN1Cc2cccc(NC(=O)/C=C/c3c(Cl)nc4sccn34)c2C1 66515239 NNIBEVDLAIWMBP-VOTSOKGWSA-N 386.908 4.427 0 40 GIAB COc1ccc(CNC(=O)c2sc(NC3CCCCC3)nc2C)cc1OC 71326689 ATFBFVOUMJNDRR-UHFFFAOYSA-N 389.521 4.143 0 40 GIAB Cc1nc2cccnc2n1C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 72365999 DOVWSEDHOKFRRB-UHFFFAOYSA-N 393.878 4.352 0 40 GIAB COc1ncccc1NC(=O)N1CCCCC[C@H]1C[C@@H](O)c1cccs1 79046317 KNRYYBLUOAGOFC-GOEBONIOSA-N 375.494 4.052 0 40 GIAB O=C(N[C@H]1CCCc2cc(OC(F)F)ccc21)c1c(Cl)nc2ccccn12 84606546 QVMAUOGIUYPXJT-AWEZNQCLSA-N 391.805 4.397 0 40 GIAB O=C(c1cc(-c2ccco2)on1)N1CCO[C@@H](c2cc(Cl)cc(Cl)c2)C1 90613817 MWIWRACCKVJYNR-QGZVFWFLSA-N 393.226 4.455 0 40 GIAB O=C(NCc1ccc(C(=O)c2ccco2)s1)c1ccc(OC(F)(F)F)cc1 96119807 DCOCUHPPHBQKCF-UHFFFAOYSA-N 395.358 4.401 0 40 GIAB COc1cc(-c2cc(-c3cc4ccccc4o3)nc(N)n2)cc(OC)c1OC 96136982 OQXQYIRTWSAXPH-UHFFFAOYSA-N 377.400 4.165 0 40 GIAB O=C(NCc1ccncc1)c1cc(-c2ccn(-c3ccccc3)n2)n2ccccc12 96154755 KNDTUILMVBQUIF-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB Clc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6cccs6)o5)(C4)C2)C3)n1 102444599 MLYQBYCPTXLHSO-SKLAPFLYSA-N 387.896 4.290 0 40 GIAB CC(C)C[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102732052 BIBIMNXLUWFCTR-GBESFXJTSA-N 384.863 4.065 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 105575454 JFFREGRYHRWTIA-SJLPKXTDSA-N 390.270 4.134 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(-n2ccnc2)cc1 216280561 UIBHZXKRMCGOMQ-KRWDZBQOSA-N 377.488 4.254 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c(C)c1 219536950 YQPGZLOXTYZELI-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3ccccn3)N21 222710838 RJUSZUDLJUIPMG-JRGCBEDISA-N 389.528 4.306 0 40 GIAB CCc1ccc(CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223230234 FROATEFAOXMELH-UHFFFAOYSA-N 377.488 4.455 0 40 GIAB Cc1ccccc1OCCNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 224536394 CAMGRAFKCDSIGZ-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224624396 RRVQFEIARMLURY-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 245227294 KMDUQRXCELLAMU-QEWYBTABSA-N 399.922 4.262 0 40 GIAB O=C(c1cncs1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257270677 MVFRGVDPVVKIRT-CQSZACIVSA-N 387.892 4.395 0 40 GIAB Cc1ncsc1CN1CC[C@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257298941 RNZSKHAYSMSUFK-INIZCTEOSA-N 393.491 4.290 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCC)c2)cc1 408604184 LHXTXJYXDLRCOF-UHFFFAOYSA-N 388.533 4.278 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)COc2cccc(C)c2C)cc1OC 408620550 HGZVCSPWZRTKHV-UHFFFAOYSA-N 384.476 4.458 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccccc1Cl 409152122 DJJHYEDWGKDWGN-CJNGLKHVSA-N 392.956 4.405 0 40 GIAB COc1cccc(NC(=O)NC[C@@H](c2csc3ccccc23)N(C)C)c1OC 575620724 LSRNNRBIWKPULK-KRWDZBQOSA-N 399.516 4.343 0 40 GIAB Cc1cccc(C(=O)N[C@@H]2CC[C@@H]2c2ccccc2)c1I 598305693 YSYVZFUGACPFMI-GDBMZVCRSA-N 391.252 4.276 0 40 GIAB CCn1ccnc1C(=O)N1CCC[C@@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237431 AWWLLQCBAJTMLE-SFHVURJKSA-N 381.398 4.039 0 40 GIAB C[C@@H]1NCCO[C@H]1c1ccc(-c2cc(F)ccc2OC[C@@H]2CCCCO2)cc1 629696563 XCUDXSFUBKFUPE-ITSWEJNFSA-N 385.479 4.490 0 40 GIAB COCCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643581987 HEZZRVZRWRLLEP-NRFANRHFSA-N 396.531 4.471 0 40 GIAB O=C(NC[C@H]1CCCN(Cc2cccs2)C1)NC1CCC2(CC1)CC2(F)F 660515931 ZWCQCUDBJQGESK-MDCZIUGASA-N 397.535 4.227 0 40 GIAB FC(F)(F)c1cccc(C2(c3noc([C@@H]4CCCc5nn[nH]c54)n3)CCC2)c1 663162640 XVGZLZCAWRZROX-CYBMUJFWSA-N 389.381 4.145 0 40 GIAB Cc1cccc(CN2CCC3(CC[C@@H](CNC(=O)OCC(C)C)OC3)CC2)c1 2056225325 KYBGPIYEOQGXIN-NRFANRHFSA-N 388.552 4.138 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)NCc4ccccc4OC)c(N)c3cc2C1 661758 GLBAXLRMXGFSFO-ZDUSSCGKSA-N 395.528 4.332 0 40 GIAB CCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccccc1OC 983959 MMVAGXYYMVIHFD-IBGZPJMESA-N 375.424 4.106 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)NC4CCCCC4)n3c2cc1C 1223234 RMDMMQIHIBDEBG-UHFFFAOYSA-N 382.533 4.349 0 40 GIAB COc1ccc(CNC(=O)CSc2nc(C(C)C)nc3ccccc23)cc1 1342991 OXEBWXYHVLSDDE-UHFFFAOYSA-N 381.501 4.170 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1OCC 3238922 KJFCPYKXKVPGPL-UHFFFAOYSA-N 385.460 4.205 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)c1 3272450 UMCCYBMCLJXKIB-UHFFFAOYSA-N 388.493 4.138 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 3351356 NNKPCRVBCHQYSH-UHFFFAOYSA-N 393.424 4.230 0 40 GIAB c1cncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1 3416779 MNKJRVZXADFXFZ-UHFFFAOYSA-N 383.455 4.272 0 40 GIAB Cc1ccccc1Cn1cc(SCC(=O)NC[C@H]2CCCO2)c2ccccc21 4060740 RPWTXFNFUICYOL-LJQANCHMSA-N 394.540 4.385 0 40 GIAB Cc1csc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)n12 4121163 UKKOTKXGOYAKDD-UHFFFAOYSA-N 377.425 4.109 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 4657236 NQZNPJKLAWDBEH-UHFFFAOYSA-N 386.879 4.420 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1Cl 4703978 IYNFWJDOJDGBBF-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(C)cc1 4814855 NJVIUCNZGITMTF-UHFFFAOYSA-N 397.500 4.266 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 4816660 MTCXPUQPANTJAX-MOPGFXCFSA-N 378.863 4.409 0 40 GIAB COc1cc([C@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccccc1F 4997906 ZQWXNAOGGCXHPT-QFIPXVFZSA-N 379.387 4.234 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3OC)C2=O)cc1 5327586 KDXRDTJOCVYZEK-LDADJPATSA-N 384.457 4.200 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 5478363 MELPJFLPELMAHW-NRFANRHFSA-N 379.479 4.490 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cccc(Cl)c2)NC(=S)N1 5753780 CKJOVVFPZCMSDA-SFHVURJKSA-N 385.920 4.388 0 40 GIAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccs1 6222062 RVSUZPZJHJLLDH-UHFFFAOYSA-N 377.057 4.231 0 40 GIAB Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 6471429 ZPHDDLFMUVVHHN-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB Cc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 6808648 FZFZJKMKADIOIF-UHFFFAOYSA-N 389.499 4.234 0 40 GIAB O=C(CSCCCc1nc(-c2ccccc2)no1)Nc1ccc(F)c(F)c1 6850417 MHBGWVKTIQPGNN-UHFFFAOYSA-N 389.427 4.319 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)cs2)cc1 7278275 JJRYIAQJEIFIGZ-QFIPXVFZSA-N 389.480 4.012 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccs2)cc1 7688969 QDDQUGZZMWKMHB-UHFFFAOYSA-N 379.528 4.209 0 40 GIAB COc1cc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc2c1OCCO2 8146643 RADGEQDIEDSCPU-UHFFFAOYSA-N 382.460 4.099 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCCO3)cc1 8156553 VXPNTNGVDHBLSW-QFIPXVFZSA-N 388.423 4.238 0 40 GIAB NC(=O)N[C@H](CC(=O)Nc1ccccc1)c1cccc(Oc2ccccc2)c1 8205839 FFXWXVQVTOTCAK-HXUWFJFHSA-N 375.428 4.217 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c12 8606939 YRBQBGKDZJVSBA-UHFFFAOYSA-N 378.453 4.334 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(N2CCCCC2)n1C1CC1 8709291 ILZPDGPTGFVMPZ-OAHLLOKOSA-N 385.537 4.031 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCC)cc1 8917096 ZVTPVCLHPZUFLU-FQEVSTJZSA-N 377.440 4.455 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(c4ncccn4)CC3)ccc21 9423607 JXJFUMPKJFDRSB-UHFFFAOYSA-N 399.498 4.460 0 40 GIAB Cc1cccc(Cc2c(C)nc(Nc3nc(C)c4cc(C)ccc4n3)[nH]c2=O)c1 9477140 HIQXSJKTYFHNRH-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB COc1ccc(-c2cc(COC(=O)C(=O)c3c(C)[nH]c4ccccc34)no2)cc1 11613677 QVRKPYHULHEUOA-UHFFFAOYSA-N 390.395 4.066 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(N)=O)c(C(C)(C)C)c1 12137730 NLTZYAGAIGVQSU-UHFFFAOYSA-N 382.504 4.398 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(N2CCCC2)cc1 12554832 ZVOPKUGWTSWENY-JOCHJYFZSA-N 375.472 4.190 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1Cl 12737793 ITOSPQJBFFUNNZ-LBPRGKRZSA-N 379.243 4.142 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)N1CCC[C@H]2CCCC[C@@H]21 12803741 MVBGQBROWGYGPG-SJORKVTESA-N 376.570 4.201 0 40 GIAB Cc1c(C(=O)N2CCN(C)c3nc4ccccc4nc32)oc2c(Cl)cccc12 12882672 QXTSPANUHDJQJK-UHFFFAOYSA-N 392.846 4.434 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2c(s1)C[C@H](C)CC2 12884366 TUBVXJCBBMWEGA-ACJLOTCBSA-N 381.501 4.171 0 40 GIAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O 13095758 ARMQPCCFUCRRCR-XMMPIXPASA-N 392.499 4.276 0 40 GIAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1 13408629 WVWLZTRPYHOEKB-YRCTWBNTSA-N 376.537 4.092 0 40 GIAB O=C(Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1)NCc1cccs1 13716702 FXWMPJLYZUQCNT-UHFFFAOYSA-N 386.423 4.138 0 40 GIAB Cc1cc(NC(=O)C(=O)NCC2(c3cccs3)CCCC2)c2ccccc2n1 13804301 ATVRWVIPJOCXBA-UHFFFAOYSA-N 393.512 4.171 0 40 GIAB Cc1ccc([C@H](C)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13942999 HSNIPJTVEKKERL-IIBYNOLFSA-N 378.472 4.172 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(-c2ccccc2)cc1 14186962 BZKRAFHTYZDFQD-OAQYLSRUSA-N 392.524 4.218 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)cc1 14343859 HQKAWWBLXPLGGM-UHFFFAOYSA-N 387.439 4.040 0 40 GIAB CCOc1ccc(-c2nc(CSc3nncn3C3CC3)cs2)cc1OC 14803177 LRUKMANHNCJANB-UHFFFAOYSA-N 388.518 4.436 0 40 GIAB Cc1ccccc1NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882821 IIYYQXSXWMWTMX-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccccc1)N(C)C 16599299 YNOHARVRHTXJIW-SUMWQHHRSA-N 381.303 4.180 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1 17358320 WCLIGAAJBOTGJA-UHFFFAOYSA-N 381.476 4.220 0 40 GIAB Cc1cccc(CC(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2onc(C)c2C)c1 19234702 QHVXJDBPHFLHQU-HXUWFJFHSA-N 390.487 4.271 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19501034 XKMMIWXOJXEHON-QFIPXVFZSA-N 384.545 4.065 0 40 GIAB Cc1cc(C)cc(C2(C(=O)NCc3ccccc3N3CCCC3)CCOCC2)c1 19662003 AXTJBXDVGIENIY-UHFFFAOYSA-N 392.543 4.268 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(COc2ccccc2F)on1 19663119 LRRVZPAYEKQTJO-UHFFFAOYSA-N 396.403 4.164 0 40 GIAB CN(CCc1ccccc1)C(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCO1 19740135 ZSHNLVDLZICJBY-XMMPIXPASA-N 390.483 4.134 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(CCc1cccc(F)c1)C3 20501974 JBWXEHPBEBNTQT-UHFFFAOYSA-N 399.849 4.469 0 40 GIAB CC1=C(C(=O)NCCc2ccc(Cl)cc2)[C@H](c2ccccc2Cl)NO1 20568900 UCKYLYGDSAYGMG-SFHVURJKSA-N 377.271 4.202 0 40 GIAB C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)N1c2ccccc2C[C@H]1C 20882515 BSAJHZYQLJKMBH-CHWSQXEVSA-N 394.525 4.402 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1 21960304 XDFILNWZMXZAQQ-UHFFFAOYSA-N 394.544 4.307 0 40 GIAB Clc1ccccc1CN1CCO[C@H](CSc2ncnc3sccc23)C1 23989926 DSIHCVZUAQJZBE-AWEZNQCLSA-N 391.949 4.338 0 40 GIAB Cc1nc(C2(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)CCCCCC2)no1 24689152 MTHNBWUQFJDUBV-UHFFFAOYSA-N 391.537 4.140 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)c(OC)cc1Cl 25052911 YVFCIYFPDSMSHY-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB Cc1cnc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)cn1 25058151 YPACKNGFCGOGJD-UHFFFAOYSA-N 379.272 4.391 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(CN(C(=O)c2cnn(Cc3ccccc3)c2)C2CC2)o1 27276710 GJQVIPNUCQVKRZ-IIBYNOLFSA-N 375.472 4.453 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)oc2c1 27995036 PCXKNZHHEXLORY-MRXNPFEDSA-N 397.496 4.293 0 40 GIAB O=S(=O)(CCn1c(C(F)(F)F)nc2ccccc21)c1ccc(Cl)cc1 28192575 NICZXAOOYKOZEE-UHFFFAOYSA-N 388.798 4.182 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2ccc(-n3ccnc3C)cc2)o1 28246499 MFEGSRZTDSGSCQ-UHFFFAOYSA-N 376.416 4.222 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccccc2)on1)c1ccc(C)cc1 28296091 PLMKJTCJHREUTN-NRFANRHFSA-N 377.488 4.463 0 40 GIAB Cc1nc(C(=O)N(C)[C@H](C)c2cc3ccccc3o2)nn1-c1ccc(F)cc1 32753956 KBFCSGYUOUSGRJ-CYBMUJFWSA-N 378.407 4.294 0 40 GIAB CNC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)cc1 32903283 FNUZXTLUHFAFSQ-UHFFFAOYSA-N 391.855 4.139 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)cc1 33172481 LCZJUTZGXWQVLE-UHFFFAOYSA-N 378.457 4.159 0 40 GIAB Cc1ccc2[nH]c(=O)c(-c3nc4c(C)cccn4c3NC[C@H]3CCCO3)cc2c1 35290695 MZFPUNKSALDYTL-QGZVFWFLSA-N 388.471 4.051 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)c1O 35361740 LDJUMRJNYFZQRI-NNIZRDCOSA-N 397.471 4.102 0 40 GIAB Cc1nc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)sc1C 36352923 QIVRYSGICFDRRY-MOPGFXCFSA-N 391.496 4.309 0 40 GIAB COCCNC(=O)c1cc(-c2ccccc2)nc2onc(-c3ccc(F)cc3)c12 36618486 RDPASALGNAEPJK-UHFFFAOYSA-N 391.402 4.072 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC1CCCC1 36832077 JDEDOWZVZYUOFB-KRWDZBQOSA-N 385.335 4.444 0 40 GIAB Cc1ccc2c(c1)c(=O)c(-c1nc(-c3ccc(OC(C)C)cc3)no1)cn2C 38487626 CODVXTJCQAURKD-UHFFFAOYSA-N 375.428 4.351 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 39560639 DKAPSPRNXKJIMY-INIZCTEOSA-N 393.270 4.245 0 40 GIAB CC(C)Oc1cccc(CNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1 39772438 OEDLVPCZAMLSSA-UHFFFAOYSA-N 384.495 4.141 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1cc(C2CC2)nn1-c1ccccc1 39998484 GIALODRUYUZVRL-UHFFFAOYSA-N 379.435 4.040 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](C)N[C@H](C)c1ccc(Br)cc1 40002597 SMRRDNWVGJSIGV-ZIAGYGMSSA-N 391.309 4.444 0 40 GIAB Cc1ccc(-n2cnnn2)cc1NC(=O)Cc1coc2cc(C)c(C(C)C)cc12 40142389 WSRVGAXIZXCBRN-UHFFFAOYSA-N 389.459 4.330 0 40 GIAB O=C(COc1ccccc1-c1noc(Cc2ccccc2)n1)NCc1ccccc1 40488365 HMNYVPJXISZJJH-UHFFFAOYSA-N 399.450 4.023 0 40 GIAB CC[C@@H](NC(=O)C1CCN(Cc2cccc(C)c2)CC1)c1ccc(OC)cc1 44936277 NGMKEGIXCROBPW-HSZRJFAPSA-N 380.532 4.483 0 40 GIAB O=C(Nc1cccc(Cn2cncn2)c1)c1cc2cccc(Br)c2o1 47292868 FJTPKIKVCCITTD-UHFFFAOYSA-N 397.232 4.087 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nncn2[C@@H](C)c2ccccc2)cc1F 48355506 OCMRFXRPPGJHIM-LSDHHAIUSA-N 384.480 4.454 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)c(OC)c1OC 49548521 GVKNLSPMTNMWTR-INIZCTEOSA-N 393.443 4.081 0 40 GIAB O=C(NCc1cscn1)c1ccccc1SCc1cn2ccccc2n1 50684336 GBRVWSFSZJBTTR-UHFFFAOYSA-N 380.498 4.013 0 40 GIAB COCc1c(C(=O)Nc2cccc(N3CCCC3=O)c2C)oc2ccccc12 55689816 ZYYMNDKPKHNGGA-UHFFFAOYSA-N 378.428 4.267 0 40 GIAB CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 58218055 DPZUPJJDDLQLTL-OAHLLOKOSA-N 377.699 4.343 0 40 GIAB Cc1cn2cc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)ccc2n1 58312155 SYZHMYUKSHKGFF-UHFFFAOYSA-N 389.434 4.099 0 40 GIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cccc(Cl)c2)c1 65311030 KXKMJJLLXUPWIQ-UHFFFAOYSA-N 396.878 4.204 0 40 GIAB COc1cccc(-c2nc(CN(C)Cc3cnc(C)s3)cs2)c1OC 65592306 WHMMBNCEGAGZNZ-UHFFFAOYSA-N 375.519 4.224 0 40 GIAB CC(C)CCn1ccc2c(NC(=O)Cn3ncc4ccccc4c3=O)cccc21 71285452 APZCUZAXTUGNDZ-UHFFFAOYSA-N 388.471 4.036 0 40 GIAB COc1cccc(NC2=NC(=O)S/C2=C\c2cc3ccccc3[nH]c2=O)c1 72401190 UJADBWVVFFVREV-YVLHZVERSA-N 377.425 4.255 0 40 GIAB CC1(C)[C@H](CNC(=O)CC[C@@H]2Cc3ccccc3NC2=O)[C@H]1c1ccccc1 89917391 TWTGESNHZIMTMR-WOIUINJBSA-N 376.500 4.134 0 40 GIAB O=C(c1cccc(-n2cccn2)n1)N1CCc2ccccc2[C@H]1Cc1ccccc1 95445766 KTMPRWZLWORRLL-HSZRJFAPSA-N 394.478 4.250 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(CN(C[C@@H]3CCCCO3)C(C)C)cc2)cn1 95461574 REKXJZUENBVLTR-QFIPXVFZSA-N 381.520 4.422 0 40 GIAB Cc1cn(-c2ccccc2)nc1NC(=O)c1ccccc1OCc1cscn1 95951117 NYVDMWHEPFGIFV-UHFFFAOYSA-N 390.468 4.469 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCn2nc(-c3ccncc3)cc2C2CC2)cc1 96121659 QVHDVGQVPPDWAJ-UHFFFAOYSA-N 390.487 4.040 0 40 GIAB COCCn1c(C(=O)NCc2ccccn2)cc2c1c1ccccc1n2C(C)C 96146350 OCFRPJMMIFLPLF-UHFFFAOYSA-N 390.487 4.148 0 40 GIAB CC(C)[C@@H](NC(=O)C(=O)Nc1cccc2cccnc12)c1ccccc1Cl 97002096 FCDJUTVEFXSAPU-GOSISDBHSA-N 381.863 4.340 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c(C)c1 98211748 FLYIJHQQKGLBTC-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(C)cc3)no2)cc1F 98212198 GBUIFXVFCOPRDD-QGZVFWFLSA-N 381.407 4.170 0 40 GIAB CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 100062394 CUIYYSCXUREZKH-MNAPGUCWSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro CCOc1ccccc1N1C(=O)C[C@H](Nc2cccc(Cl)c2Cl)C1=O 101276197 AOPPZIRTBLZZFQ-ZDUSSCGKSA-N 379.243 4.136 0 40 GIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1OC 136691073 SNUBHAJWZFBQHA-GSAAVPCESA-N 375.515 4.106 0 40 GIAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(OC)c1OC 211511055 YGYNITBRKRYOIV-YBEGLDIGSA-N 387.413 4.071 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCCC4)cc3)s2)cc1 223004344 DFMUBVPYYGFEKC-UHFFFAOYSA-N 394.500 4.062 0 40 GIAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 223470198 OGJGAKHLVSGHPJ-RMKNXTFCSA-N 384.907 4.210 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224703211 WBLKLFLOCDHWNQ-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225720171 VRNBJROHFSFWBX-NRFANRHFSA-N 398.572 4.419 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C 225854885 AEKDKYHLKRDPMS-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)nc(CC)n3C)cc1 225897631 NKMJLSBDDIVOCL-UHFFFAOYSA-N 379.460 4.345 0 40 GIAB CCOC(=O)c1ccc2[nH]c(-c3cccc(I)c3)nc2c1 226235687 RFYYFWAGNCNVHA-UHFFFAOYSA-N 392.196 4.011 0 40 GIAB O=C(O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2Cl)o1 226353343 MQSGWJLEZIGJFA-UHFFFAOYSA-N 395.795 4.238 0 40 GIAB O=C(CCCc1ccccn1)NCc1cccc(-c2n[nH]cc2-c2ccncc2)c1 257216905 CWPQJBLXMYMXSZ-UHFFFAOYSA-N 397.482 4.173 0 40 GIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)cc2)c(F)c1F 408626405 HBJLOXWUBZZJTB-UHFFFAOYSA-N 392.761 4.032 0 40 GIAB Cc1cccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408704332 MEVJMRZEVFHFHM-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB O=C(NC1CCCCC1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 408736923 JUXRWAMMXUEKDL-JOCHJYFZSA-N 392.499 4.199 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 585291311 AVBHDKIVQVOVKF-CTDFXDFQSA-N 399.498 4.261 0 40 GIAB C[C@H](NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1)c1nc(C(C)(C)C)no1 623956294 ZPQAKCIDYBKYFO-GXTWGEPZSA-N 392.450 4.296 0 40 GIAB CCc1ncc(CNC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)o1 654584381 OXKNSRAIOXRBSH-UHFFFAOYSA-N 377.435 4.070 0 40 GIAB COc1ccc(CNC(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)cc1 824671169 NYSCIMGRXMYMPF-HNNXBMFYSA-N 388.514 4.018 0 40 GIAB O[C@@H](c1cccs1)c1ccc(CNc2ncc(Br)cn2)s1 1775970065 ZMFICSZOINISRQ-ZDUSSCGKSA-N 382.308 4.056 0 40 GIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccc(Cl)cc1 679743 FTKQBAKDTJPWHG-UHFFFAOYSA-N 384.819 4.375 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)N2C(=O)CCSC2=N1 702273 PWRGPYGQDAQPQL-LJQANCHMSA-N 386.517 4.412 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccccc1C 904833 WCSGDMKNZMSBOA-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(COC(=O)c1cc2sccc2n1Cc1ccccc1)NC1CCCCC1 1361103 ATFKYIDAKDTUEY-UHFFFAOYSA-N 396.512 4.357 0 40 GIAB COc1cc([C@@H](C)S(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 1681969 YXOJHGOHMFBDPY-MRXNPFEDSA-N 396.464 4.449 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C 2629144 KGJSRDBTIIAFMU-UHFFFAOYSA-N 394.500 4.267 0 40 GIAB CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1OC 3453882 FXVFRICEVGZQAJ-CQSZACIVSA-N 376.884 4.206 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 3592099 CSXBOBBLXQHVPY-UHFFFAOYSA-N 388.533 4.401 0 40 GIAB COc1ccc(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)c(OC)c1 4086300 GQPIQZFSWGZWGB-UHFFFAOYSA-N 392.363 4.289 0 40 GIAB biogenic O=C(CCc1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Cl)cc1 4578565 KEIMJJTWSLMEAT-GOSISDBHSA-N 396.796 4.269 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Cl 4682034 FAIUIYUYJPCYKS-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1ccco1 5350148 GBIBKXSUXIVRSM-GOSISDBHSA-N 398.378 4.081 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccccc1-c1ccccc1 5632852 OTJUIPVTEVMWTQ-UHFFFAOYSA-N 390.439 4.338 0 40 GIAB CCOc1cc([C@H]2NN=C(c3ccccc3)S2)cc(Br)c1O 6464410 RLPLGTHIKFHIGS-INIZCTEOSA-N 379.279 4.250 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)cs2)c1 6680953 XQASZXKQBZQIHD-CQSZACIVSA-N 392.546 4.038 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NC3CCC(C)CC3)s2)cc1 6912453 KNHZVYVKUDYJPP-UHFFFAOYSA-N 376.551 4.377 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1ccc(C)c(C)c1 7671527 ZKBYOSPULATRLB-UHFFFAOYSA-N 397.906 4.175 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCC3)N2CCCCC2)cc1 7988426 WXQMFUJYKUOKKQ-QHCPKHFHSA-N 378.516 4.141 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1 8276117 ANZGLCAQPCLNEK-UHFFFAOYSA-N 398.466 4.045 0 40 GIAB COc1cccc(CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1OC 8429535 AOQBPRLLUQHIRR-UHFFFAOYSA-N 383.444 4.317 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S 8571594 BVABMYIONHVBNF-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)c2cccc(N(C)C)c2)cc1 8710577 JAPAMOOSLTVSIH-JLHYYAGUSA-N 377.444 4.480 0 40 GIAB Cc1cc(=O)oc2c(C)c(OCC(=O)Nc3nc4ccccc4s3)ccc12 8995751 AJJZMSFBFASBMS-UHFFFAOYSA-N 380.425 4.037 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1csc(-c2cccs2)n1 9376923 YTHJFMWASKTJBE-UHFFFAOYSA-N 394.525 4.389 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)c3c(C)n(C)c4ccccc34)n2)cc1 9422165 ZHDLLACSZJISPC-UHFFFAOYSA-N 392.484 4.255 0 40 GIAB Cc1ccc(-c2n[nH]c(CNC(=O)C3(c4ccc(Cl)cc4)CCC3)n2)cc1 12114702 VALFROYEFKTHPG-UHFFFAOYSA-N 380.879 4.172 0 40 GIAB CC(=O)NC1(c2ccccc2)CCN(C[C@H](O)c2ccc(C(C)(C)C)cc2)CC1 12188345 RHZNSJYFDJQPEM-QHCPKHFHSA-N 394.559 4.145 0 40 GIAB Cc1cc(CNC(=O)CCn2nc(C)c(C)c2C)c2[nH]c3c(c2c1)CCCC3 12203596 YAKLHBXNITXSSD-UHFFFAOYSA-N 378.520 4.183 0 40 GIAB COc1ccccc1OCCN(C)C(=O)c1cc(C)nc2c(Cl)cccc12 12325786 TXJJAOMGRFSBRU-UHFFFAOYSA-N 384.863 4.356 0 40 GIAB O=C(O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)c1ccccc1SC(F)F 12478929 SZNVWQRUPNMWBW-MRXNPFEDSA-N 395.402 4.317 0 40 GIAB O[C@@](Cc1nc(-c2ccccc2)no1)(c1nc2ccccc2s1)C(F)(F)F 12795602 CJGWGYGVYMFEHA-KRWDZBQOSA-N 391.374 4.339 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCC(=O)Nc3cccc(C)c3C)cs2)cc1 12856974 RVIHKGFJOXEAIZ-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB C[C@@H]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)c2ccccc2S1 12982347 MPJQCVYCLTYSMX-BEFAXECRSA-N 396.512 4.335 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc(S(C)(=O)=O)cc1 12985472 IHRGFVOEQUGMOY-NSHDSACASA-N 386.300 4.230 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N2CCOCC2)cc1 14398174 GQZYBIYHFPBHEQ-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB CCn1c(S)nnc1-c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 17080184 WYRXEKKOWFLBLE-UHFFFAOYSA-N 392.484 4.486 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)c2sc(C)nc2C)n1 19239835 JAJQGJDWKZBRNW-SFHVURJKSA-N 393.516 4.206 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CCC[C@H]1c1ccc(-c2cncnc2)cn1 19688975 XQQFFBTVFSGRQB-NRFANRHFSA-N 392.890 4.488 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(Cl)c1 20045147 KUJVHYLXDQNGRT-UHFFFAOYSA-N 381.881 4.243 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](CC)Oc2cccc(C)c2)cc1OC 20104688 FVDMUMAEMDENDV-FQEVSTJZSA-N 385.504 4.309 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)c1 20151523 GAHKXWAHFGHADE-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB COc1ccc([C@@](O)(CC(C)C)[C@@H](CN2CCOCC2)c2ccccc2)cc1 20440769 CQDLQCAGLLFFQK-ZEQRLZLVSA-N 383.532 4.045 0 40 GIAB Cc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1 22627421 BZGPMVHSPKYGMS-LJQANCHMSA-N 390.512 4.261 0 40 GIAB Cc1c(C(=O)N2CCCCC[C@H]2c2cccn2C)cnn1-c1ccc(F)cc1 24456641 MGVGTOQYIYPCPQ-NRFANRHFSA-N 380.467 4.416 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(C)c3ncccc23)c1 24472206 ZTZWZTRPIYCBDE-UHFFFAOYSA-N 389.484 4.411 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)ccc1F 26494849 JFDHPSOQRWWUII-AWEZNQCLSA-N 389.448 4.136 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3csc(-c4ccccc4)n3)o2)n1 28243804 AHOGWZVEYMJXKB-UHFFFAOYSA-N 392.484 4.195 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2coc3cc(C)cc(C)c3c2=O)cc1 28404574 UDPHMDDVLROWTB-UHFFFAOYSA-N 387.439 4.215 0 40 GIAB Cc1cc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)sc1C 29254558 WKGJJTIZBMWUHC-UHFFFAOYSA-N 378.497 4.116 0 40 GIAB Cc1cc(NC(=O)COc2cccc3c2CCC[C@H]3O)ccc1Br 32691453 OLWKKRLTGKREGC-QGZVFWFLSA-N 390.277 4.145 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 35289376 KXAIMHXSZXIXNL-KRWDZBQOSA-N 375.831 4.423 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2F)c2ccc(F)cc2)cc1 36247595 ANSUGRIINKKCEW-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB COCc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)nnn1-c1ccc(C)cc1 36636042 SFZTYTJLVMFCSP-UHFFFAOYSA-N 391.258 4.281 0 40 GIAB Cc1ccccc1CN(CCCn1ccnc1)Cc1coc2ccccc2c1=O 36740156 PGRNXEUTAGPUTK-UHFFFAOYSA-N 387.483 4.390 0 40 GIAB CC(C)(C)C1CCC(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1 39985522 OVROVRFRQCRYBZ-UHFFFAOYSA-N 376.585 4.480 0 40 GIAB COc1ccc(-n2c(N)c(C(=O)Nc3ccccc3OC)sc2=S)cc1 39994408 MOIRWEDOVFHHAU-UHFFFAOYSA-N 387.486 4.120 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)nc2)cc1 40034428 VJRAUKAHDSKQHS-UHFFFAOYSA-N 381.476 4.072 0 40 GIAB CC(C)C(=O)NCCNC(=O)Nc1ccccc1Oc1ccccc1Cl 40104274 MMRXVMDFXLKASR-UHFFFAOYSA-N 375.856 4.026 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccn1 40135527 QSWDXEKMXYKSKK-HXUWFJFHSA-N 386.904 4.454 0 40 GIAB CC(=O)Nc1cc(Cl)ccc1OS(=O)(=O)c1c(C)c(C)cc(C)c1C 41097117 OSHXGHYCVUGPIK-UHFFFAOYSA-N 381.881 4.300 0 40 GIAB C[C@@H](CNC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 42646684 OBFPPXLQWAEZJM-NSHDSACASA-N 384.785 4.217 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1cccc2ccccc12 43544856 AXBUQSLJICURLA-HNAYVOBHSA-N 378.497 4.383 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 43746958 MSFYWHVMDIVJMY-WMZOPIPTSA-N 387.524 4.252 0 40 GIAB biogenic CN(C)c1ccc(-c2noc([C@@H]3CCCN3Cc3c[nH]c4ccccc34)n2)cn1 49155453 NRCIAVIYEILKFA-IBGZPJMESA-N 388.475 4.016 0 40 GIAB biogenic,in-vitro Clc1ccc([C@H]2CN(Cc3cc(Cl)cc4c3OCOC4)CCO2)cc1 52247643 AYEPNAWCBOWMJC-GOSISDBHSA-N 380.271 4.433 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1 57130379 BTGAXBLMDAFNEI-ZDUSSCGKSA-N 384.863 4.182 0 40 GIAB O=C(NCc1cc(F)cc(F)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 57477209 PQYQIFFHCNDHFK-UHFFFAOYSA-N 392.203 4.047 0 40 GIAB COc1ccc([C@H]2CCCCCN2CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 58160776 KAILTPPEVBVPCD-WEQDKIBNSA-N 399.535 4.071 0 40 GIAB Cc1nnc([C@H](C)Sc2ncc(-c3ccc(Br)cc3)n2C)o1 58172637 NZJUBXCHAMOXIM-VIFPVBQESA-N 379.283 4.394 0 40 GIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCCC[C@@H]1Cc1ccccc1 58364342 XFLQGVGXNIVJRB-MRXNPFEDSA-N 383.435 4.491 0 40 GIAB O=C(CNc1ccc(F)c(Cl)c1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 58369807 PSIPLZOEJZPHSS-MRXNPFEDSA-N 387.798 4.455 0 40 GIAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2Cl)n1 60098322 MVJCKVHTFDNEDL-ZDUSSCGKSA-N 376.888 4.338 0 40 GIAB CCCCn1nccc1NC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1 60337235 UGDQUBBYMLMTJV-UHFFFAOYSA-N 399.413 4.204 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cn4c(C)cccc4n3)ccc2s1 65563789 XBUICGQXVWHFRC-UHFFFAOYSA-N 379.441 4.286 0 40 GIAB FC(F)(F)c1ccc(CNC2(Cc3cc(-c4ccccc4)on3)COC2)cc1 67898031 WLXNZBQFIMFRKU-UHFFFAOYSA-N 388.389 4.462 0 40 GIAB biogenic,in-vitro CCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 72391064 DDNQYKNIMMPTRG-XMMPIXPASA-N 378.516 4.003 0 40 GIAB COc1ccc(C2(CNC(=O)c3ccc4nc(C)sc4c3)CCOCC2)cc1 72402165 YWAIRPWHWULZJP-UHFFFAOYSA-N 396.512 4.092 0 40 GIAB CCCCc1nc(C)sc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 72406157 OXCLPCXZWZVHAB-UHFFFAOYSA-N 382.489 4.011 0 40 GIAB CC[C@@](CNC(=O)c1cc(OC)ccc1Br)(OC)c1ccccc1 96123728 SZRYTTHZGPDXJM-IBGZPJMESA-N 392.293 4.139 0 40 GIAB Cc1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1F 96820743 AFSUZRXOLAIKAS-CPNJWEJPSA-N 389.390 4.017 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@H]3[C@@H]2c2ccccc2O4)c1 105367606 VCNRGLNHTJJNCG-AEHXPESNSA-N 390.483 4.051 0 40 GIAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 113936223 JPGUEYIMAMRZBX-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219076060 PXPFBJKVPFGRLV-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2cccs2)no1 219342965 TWGLHUQYYWPKRL-INIZCTEOSA-N 393.468 4.425 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219360265 YBKNTIADHQUHBX-PMACEKPBSA-N 399.487 4.280 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc2c(c1)OCCO2 222721954 QCQXUHLPVDJQFE-GOSISDBHSA-N 394.515 4.325 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223090303 LYLHRKRIQGSNNG-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(OC)c1 224549286 SYAJBQATUOVEPT-WOJBJXKFSA-N 378.501 4.089 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COCC(C)C 224739842 WGTTWXGCBZJYKZ-UHFFFAOYSA-N 384.476 4.469 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225101779 HXGSKKFMKMNLKM-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Br)c(C)c1 225573739 MLZNWEJHVFKLBZ-CYBMUJFWSA-N 378.266 4.022 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225618620 ZRAHWDNVMPWOAJ-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB C[C@@H]1CCCCN1c1ccc(N(C)C(=O)C(F)(F)F)cc1Br 226275679 PNYFMAGUFOWJQY-SNVBAGLBSA-N 379.220 4.353 0 40 GIAB C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 239274863 ATXXWKBLLHUZCR-OQMKEHIESA-N 396.413 4.397 0 40 GIAB COc1ccccc1CN(C)C(=O)c1ncccc1-c1cccc(CN(C)C)c1 257203797 ARQUFPAWJCMRIX-UHFFFAOYSA-N 389.499 4.091 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257255367 KHEGDUFODOMICB-HNNXBMFYSA-N 376.884 4.050 0 40 GIAB O=C(COc1cccc(F)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257325632 WTTLAUZOCQWNMT-GOSISDBHSA-N 394.446 4.190 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)Nc2cc(C)ccc2C)n[nH]1 408526591 FEGXUAVCOONFEF-UHFFFAOYSA-N 382.489 4.218 0 40 GIAB C[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1 408704557 POLPDLZPQWMLQD-INIZCTEOSA-N 394.496 4.006 0 40 GIAB O=C(NCCCCn1ccnc1)c1ccc(COc2ccc3ccccc3c2)o1 523662848 XSXQQGZXNZDLPN-UHFFFAOYSA-N 389.455 4.419 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)s1 585123993 YTUBVWKSTAUFAU-UHFFFAOYSA-N 389.454 4.348 0 40 GIAB Cc1cc([C@H]2CCCN2C(=O)NCc2cccc(CN3CCC(C)CC3)c2)on1 590306822 HQRHWSYRZPOLEH-OAQYLSRUSA-N 396.535 4.262 0 40 GIAB Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)NCC1(Cc2ccccc2)CCCCC1 597518869 AGHSEZFFJQGVQZ-NHCUHLMSSA-N 395.547 4.197 0 40 GIAB O=C(NCC1(c2ccc(Cl)cc2)CCCC1)N1CCC[C@@H](c2cc[nH]n2)C1 604181557 LONXWBUMQAPKCU-MRXNPFEDSA-N 386.927 4.464 0 40 GIAB CCN1CCCCCCN[C@H](Cc2ccccc2)COc2ccccc2C1=O 643559292 CCPFBLUFFTVKFL-OAQYLSRUSA-N 380.532 4.302 0 40 GIAB CC(C)N(CCN(C)C(=O)OC(C)(C)C)C(=O)c1cc2ccncc2s1 1615610490 JDCFYRIZYNCEJD-UHFFFAOYSA-N 377.510 4.014 0 40 GIAB COC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1 823111 ZHLXMOCANFFGJO-HMMYKYKNSA-N 384.435 4.275 0 40 GIAB aggregator Cc1ccc2cc(C)c3nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)n3c2c1 903067 TVYZPBMGDFTELO-HZPDHXFCSA-N 382.533 4.381 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@H](C)n1nc(C(F)F)c(Br)c1C 2778120 YJSNQDXTPHOWQD-WDEREUQCSA-N 378.261 4.244 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc(NCCc2ccccc2)c2ccccc2n1 2941495 LXIIDMHEEHGPGT-MRXNPFEDSA-N 394.544 4.291 0 40 GIAB CCCCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)[C@@](O)(C(F)(F)F)C1 4163606 NADGBUVLIDTBSP-INIZCTEOSA-N 392.805 4.057 0 40 GIAB COc1ccc(-c2nnc3ccc(SCc4ccc(C)cc4)nn23)cc1OC 4165181 KUSCCESARYDBLP-UHFFFAOYSA-N 392.484 4.409 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)s1 4554468 DHPWYXUDCWPCRR-JOCHJYFZSA-N 377.465 4.064 0 40 GIAB Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccc(F)cc1 4882556 BRXQTJKGAFQINT-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 5241316 PESMXEWJOFZJKG-UHFFFAOYSA-N 386.498 4.164 0 40 GIAB CC(=O)CCc1ccc(OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1 5347906 CJYFZSKUDJBXPO-UHFFFAOYSA-N 394.298 4.253 0 40 GIAB O=C(OCc1nnc(-c2ccccc2)o1)c1csc(NCc2ccccc2)n1 6373393 KFLKPCJRRYZKQX-UHFFFAOYSA-N 392.440 4.162 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(Br)cc2Cl)cc1OC 6790228 CUONILCSOGJMKT-UHFFFAOYSA-N 384.657 4.301 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nc2ccccc2c(=O)n1C(C)C 7236948 UOIBJXHNLHVWPW-UHFFFAOYSA-N 395.528 4.037 0 40 GIAB CC(C)(C)OC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 7313942 UOPBIUMNIDCZEF-UHFFFAOYSA-N 376.865 4.120 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 7683542 MBRHGJSOXIPCFG-UHFFFAOYSA-N 384.867 4.370 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccccc3Cl)n2)o1 7787344 HMYSQRBFNWYHJM-UHFFFAOYSA-N 389.864 4.124 0 40 GIAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 7881458 YKLOYLGPOLJZFE-DOTOQJQBSA-N 399.874 4.124 0 40 GIAB Cc1sc2nc([C@@H](C)Sc3nc(-c4cccs4)n[nH]3)[nH]c(=O)c2c1C 8012222 FHTDAZJTJSDODI-SECBINFHSA-N 389.531 4.301 0 40 GIAB COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 8719055 IAKMAAVNZJUKGZ-UHFFFAOYSA-N 395.434 4.160 0 40 GIAB COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)C(F)(F)F)c1OC 9260774 SKBARHSNCVCFGQ-MRXNPFEDSA-N 392.377 4.252 0 40 GIAB Cc1cc2oc(C(=O)/N=c3/[nH]c4ccc(F)cc4s3)cc(=O)c2cc1Cl 9320506 LTIUQBWTQCDZRU-UHFFFAOYSA-N 388.807 4.178 0 40 GIAB CCOc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1OCC 11656306 UTFCLDPPKIRRIQ-UHFFFAOYSA-N 395.459 4.414 0 40 GIAB Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)c2nc3n(c2n1)CCCCC3 12519829 SHYRIGFCGFCOSY-UHFFFAOYSA-N 381.505 4.054 0 40 GIAB CCCCCc1nc2ccccc2n1CC(=O)NCc1ccc(OC)c(OC)c1 12525091 AKTIHPQADRJCOZ-UHFFFAOYSA-N 395.503 4.103 0 40 GIAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CC(C)(C)CC(=O)O 12848995 FZZKMXPFAVUBTB-UHFFFAOYSA-N 393.436 4.170 0 40 GIAB C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccc(F)cc1 12911323 ZXZXLEWBHYJIRO-HNNXBMFYSA-N 393.462 4.143 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)[C@H](C)Oc3ccccc3Cl)sc2c1 12989555 YRIDGUKHRHEXJZ-JTQLQIEISA-N 389.864 4.314 0 40 GIAB Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@@H](C)Cc1cccs1 12996692 NOWGAXJGOYCQCW-AWEZNQCLSA-N 390.530 4.175 0 40 GIAB Cc1c(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cccc1C(=O)O 13843352 DLQRFDUEUFUWFS-UHFFFAOYSA-N 380.425 4.259 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 14202349 FNNCLFQYGVXACB-CHWSQXEVSA-N 394.541 4.171 0 40 GIAB FC(F)(F)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1 17077556 UIIIKZKRPSXTAM-UHFFFAOYSA-N 379.451 4.220 0 40 GIAB Fc1ccc(-n2ncc3c(Nc4ccc(Br)cc4)ncnc32)cc1 17156299 QNJXHXAQYFTHKA-UHFFFAOYSA-N 384.212 4.461 0 40 GIAB COc1cccc(CNc2ncc(-c3cccc(F)c3)c(-c3nccn3C)n2)c1 19291711 WDHMELHYSGFGPD-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB Cc1sc(NC(=O)c2nn3cccnc3c2Cl)nc1-c1ccc(F)cc1 19555587 IQBZNNJHKQGNSD-UHFFFAOYSA-N 387.827 4.206 0 40 GIAB Cc1c(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)n(C)c2ccc(Cl)cc12 19656266 HIQZBFLIOFRJBS-GOSISDBHSA-N 397.906 4.357 0 40 GIAB CSc1ccc([C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 20029868 VHNKILFRTJNXMX-NSHDSACASA-N 386.336 4.211 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1OC 20151133 RRBFZTDDFXMTOM-WEVVVXLNSA-N 375.808 4.097 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc1Cl 21595980 DGRDLZXTVXMIOM-UHFFFAOYSA-N 385.876 4.332 0 40 GIAB COC(=O)c1sc2nc(C)nc(N(C)Cc3ccc(F)cc3F)c2c1C 24207490 CSIFFIQFAIJVOS-UHFFFAOYSA-N 377.416 4.009 0 40 GIAB COc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cc(C)ccc2C)cc1 25049544 UZSBMVJHUDERIT-OAHLLOKOSA-N 382.489 4.012 0 40 GIAB CCOc1ccc(-c2nnc(SCCC(=O)Nc3ccccc3F)o2)cc1 25063906 WMRNLJHPXHAQTJ-UHFFFAOYSA-N 387.436 4.395 0 40 GIAB Cc1cc(OC[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Cl 28297115 IZNNAAQZYDUJML-GFCCVEGCSA-N 384.785 4.457 0 40 GIAB O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1ccc(-c2ccccc2F)s1 31294404 OVGHVYBYIDDDBI-INIZCTEOSA-N 377.387 4.296 0 40 GIAB CC(=O)Nc1ccc(CC(=O)NC(C)(C)c2ccc(Br)cc2)cc1 32398716 NUFWZYSPMKCAJI-UHFFFAOYSA-N 389.293 4.002 0 40 GIAB O=C(OC1c2ccccc2-c2ccccc21)c1ccc(CN2C(=O)CCC2=O)cc1 32736704 CZDVCTSESFKFIC-UHFFFAOYSA-N 397.430 4.262 0 40 GIAB O=C(Cc1ccc2ccccc2c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 32760565 XHJDWBRKZIALNB-NRFANRHFSA-N 388.515 4.106 0 40 GIAB O=C(OCc1cc(-c2ccccc2)on1)c1cccc(OC[C@H]2CCCO2)c1 32903172 VFLKYFXHGBNXAI-HXUWFJFHSA-N 379.412 4.256 0 40 GIAB CSc1ccc(CSCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 32907799 UOUVJINLYDRNLS-CQSZACIVSA-N 389.542 4.290 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3cc(C)n(Cc4ccccc4)n3)c12 36614014 AVCMCQMHGBCRDJ-UHFFFAOYSA-N 387.443 4.214 0 40 GIAB CSCc1cccc(C(=O)NCCCc2cn(-c3ccccc3)nc2C)c1 40088261 XNSNYYGUHZIHQT-UHFFFAOYSA-N 379.529 4.406 0 40 GIAB O=C(Nc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1 41247044 GDPTWABEIHIUOT-IBGZPJMESA-N 385.895 4.085 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1Cl 44883545 XIHFDXDLEIBSJD-KRWDZBQOSA-N 379.815 4.452 0 40 GIAB O=C(COCc1ccccc1Cl)N1CC=C(c2c[nH]c3ncccc23)CC1 45059194 FQIBIBREVBIONL-UHFFFAOYSA-N 381.863 4.049 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)CN(Cc2ccccc2)C2CCCCC2)cc1 47659363 BHTXAQBLCCEEOQ-UHFFFAOYSA-N 393.531 4.162 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2NCC(F)(F)F)cc1Cl 48311311 AKQAXLLXRCDFEP-UHFFFAOYSA-N 378.803 4.423 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)Nc1ccc(SC(F)F)cc1 48365542 PDBCSRWVUIUNMQ-UHFFFAOYSA-N 398.431 4.349 0 40 GIAB COCc1cc(=O)[nH]c2cc(NC(=O)c3csc(-c4ccccc4)n3)ccc12 49031116 DIFZWSYAWDWUGD-UHFFFAOYSA-N 391.452 4.050 0 40 GIAB CC(C)CC(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(F)c3)c2)cc1 49421940 PQUNTESHHXJUEC-UHFFFAOYSA-N 394.450 4.307 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(-n3ccnc3SC)cc2)cc1F 57996358 BOBLBCUIBZTDPZ-CYBMUJFWSA-N 385.464 4.233 0 40 GIAB COc1ccc2ccccc2c1CNCc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1 67669052 RCWDAGYDBGKDRM-ROUUACIJSA-N 391.515 4.147 0 40 GIAB Fc1cc(CCNc2nc(C(F)(F)F)nc3ccccc23)c2c(c1)COCO2 71810996 DRXNJFXZMYKRFU-UHFFFAOYSA-N 393.340 4.309 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349169 MPSNKIZVZJHLND-IBGZPJMESA-N 375.447 4.226 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4ccc(F)cc4)C3)cc2n1 72397151 LMDOVUYHDLEJNF-CQSZACIVSA-N 378.373 4.185 0 40 GIAB Cc1nc(CSc2ccc(C(=O)NC[C@](C)(O)c3ccccc3)cc2)cs1 78813104 YRURDOVUBASGOA-NRFANRHFSA-N 398.553 4.381 0 40 GIAB Cc1ccc(NCCC(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)cc1Cl 78999881 XMIWAIDOATYYAB-GFCCVEGCSA-N 396.274 4.069 0 40 GIAB CCCc1cc(N2CCC[C@H]2c2nc3ccccc3n2C(C)C)n2ncnc2n1 79048027 XREOLJKCGBZVEX-IBGZPJMESA-N 389.507 4.349 0 40 GIAB Cn1cnc2c(-c3cccnc3)nc(C3CCN(Cc4ccsc4)CC3)cc21 96099943 JSIWFQWQNRJKHM-UHFFFAOYSA-N 389.528 4.471 0 40 GIAB CCc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 98211742 BIVGJOSSEULKPW-UHFFFAOYSA-N 394.906 4.255 0 40 GIAB Cc1[nH]c2nc(SCc3ccccc3Cl)nn2c(=O)c1Cc1ccccc1 100133754 BXDCJSWELVHYON-UHFFFAOYSA-N 396.903 4.263 0 40 GIAB Cc1ccc(S[C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 100932739 LUCPXHJEEBKADF-OAHLLOKOSA-N 381.375 4.318 0 40 GIAB Cc1cc(Cl)c(C(C)C)cc1OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102399018 VOQXGIAYJVFITF-GASCZTMLSA-N 391.895 4.243 0 40 GIAB COc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1OC 102412687 NQWOBLCANDUQAW-RKOMNEFPSA-N 392.879 4.008 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N[C@@H]1CCCC[C@@H]1C 106537812 JTDBKCACGGYRPG-HEHGZKQESA-N 392.956 4.311 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1 136689398 ARKVRRURWPLUCE-SCWSEQNSSA-N 388.467 4.257 0 40 GIAB CCOc1ccc(CCC(=O)NCCCc2ccccc2OC)cc1OCC 216310056 KLUSBCVTFZNHHK-UHFFFAOYSA-N 385.504 4.174 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558140 ZLBBCJZJUVKVGT-IBGZPJMESA-N 388.533 4.104 0 40 GIAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222780957 CDVPHOPHOJKPOX-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCc1ccc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)cc1 224746691 ZPORVTIDUJGBAQ-UHFFFAOYSA-N 396.597 4.126 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1C1CCCC1 225006399 QPNSQEJTUMLRCJ-LEWJYISDSA-N 389.528 4.182 0 40 GIAB COC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc2ccccc2c1 225059731 XQZXWJXDTDJAJC-UHFFFAOYSA-N 397.496 4.133 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225154141 XEPTVNGLRBSEKL-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(OC)cc1OC 225624784 MFKLQMPYKRDTLS-UHFFFAOYSA-N 388.533 4.412 0 40 GIAB CC(C)c1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)cc1 225648062 DPPAOKIVFJUYOZ-UHFFFAOYSA-N 381.545 4.419 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3ccncc3)CCCC2)c1 225861948 PYLALLVVFIONFX-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB CCCOC1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCCCCC1 225910321 QFBNQWXCNMQOEN-UHFFFAOYSA-N 378.513 4.263 0 40 GIAB CCCO[C@@]1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCC[C@@H](C)C1 225911705 HGWRMTNBXIGUBQ-IERDGZPVSA-N 378.513 4.119 0 40 GIAB Cc1cccn2cc(-c3ccccc3NS(=O)(=O)c3ccccc3F)nc12 390826535 AFWWIAFQZXMMGN-UHFFFAOYSA-N 381.432 4.250 0 40 GIAB O=C(Nc1cccc(COCCc2ccccc2)c1)N1CC[C@@]2(CCCOC2)C1 494948404 SYGKYBMZTOFDIT-DEOSSOPVSA-N 394.515 4.480 0 40 GIAB O=C(NCc1cccc(-c2nc(CC(F)(F)F)no2)c1)[C@@H]1CC12CCCC2 555068954 MLWMIKBDIMXKJH-AWEZNQCLSA-N 379.382 4.038 0 40 GIAB CN(C(=O)c1cnn2c(-c3cccnc3)ccnc12)[C@H]1CCC[C@H]1c1ccccc1 636017636 NWXHYCIOGLUKEN-UGKGYDQZSA-N 397.482 4.200 0 40 GIAB CCN1CCOc2ccccc2CCCCC2(CCN(CC3CC3)CC2)C1=O 643563602 FLLYUQCTKYNXNI-UHFFFAOYSA-N 384.564 4.133 0 40 GIAB C[C@@H](NC(=O)N[C@@H]1CCCCc2cc(Br)ccc21)c1ccn(C)n1 661315889 UCGOAUCQDQCEKZ-SJKOYZFVSA-N 391.313 4.011 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)NCCc1nnc(-c2ccccc2)o1 664500234 KNFQVDZIOKARNF-IBGZPJMESA-N 390.487 4.443 0 40 GIAB O=C(N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1)c1cc(-c2cccnc2)on1 684779797 SPLARKUKJLHZJN-KOMQPUFPSA-N 387.361 4.431 0 40 GIAB Cc1cc(C)n(-c2ccc([C@@H](C)NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)cc2)n1 1543917655 NSSPBGFAFRXIFF-MRXNPFEDSA-N 389.459 4.272 0 40 GIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCC(C)CC3)n12 877145 YAGVTIQKEPQWBN-UHFFFAOYSA-N 382.533 4.104 0 40 GIAB Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCC(C)C)c(=O)[nH]c12 884525 GRQITSDHKOYRCM-UHFFFAOYSA-N 399.585 4.431 0 40 GIAB CC(C)CNC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901077 BJJYZANJUJJQCZ-LBPRGKRZSA-N 383.439 4.415 0 40 GIAB CCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC 2112413 OIUWVTUXGAPAAE-JHUUHBRDSA-N 392.499 4.121 0 40 GIAB biogenic CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N2C(=O)[C@H](C)SC2=N1 2487122 CKPAJVZBXTWBPU-HNAYVOBHSA-N 392.480 4.079 0 40 GIAB COc1ccccc1[C@@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 2502541 VIMLWCWIRNCQMV-OAQYLSRUSA-N 380.469 4.010 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1 2619663 SJMRASAWQHHYQG-UHFFFAOYSA-N 383.429 4.364 0 40 GIAB Cc1csc(NC(=O)c2cc(Br)c(Br)s2)n1 3326616 QDSBHXQALKFIFP-UHFFFAOYSA-N 382.102 4.290 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2Cl)n1 3328871 AGAJLGZEMGRCFB-UHFFFAOYSA-N 384.910 4.023 0 40 GIAB CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCCC)c(OC)c1 4185782 IAAHNQVFNZFKKY-UHFFFAOYSA-N 378.513 4.095 0 40 GIAB aggregator CC(=O)Oc1ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc2c1 4340028 FIDIPABIRIWSNO-UHFFFAOYSA-N 382.755 4.145 0 40 GIAB biogenic Cc1ccccc1-n1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc21 4479086 SZZREKPCPGEIPC-UHFFFAOYSA-N 385.254 4.246 0 40 GIAB COc1ccc2nc(SCc3cc(=O)oc4cc5c(cc34)CCC5)[nH]c2c1 4484693 VMGZIANYWTVBBY-UHFFFAOYSA-N 378.453 4.459 0 40 GIAB COc1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3ccccc32)cc1 4535330 RVOBCWJZQFKOSY-UHFFFAOYSA-N 376.334 4.034 0 40 GIAB COc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1 5019741 RFPXCCJECMGPNA-UHFFFAOYSA-N 377.440 4.293 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1 5024745 INNIECFOSYCWQN-UHFFFAOYSA-N 381.910 4.267 0 40 GIAB Cc1nc(C)c(C(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)s1 5240122 RRJQIXNGJYMVJE-UHFFFAOYSA-N 390.468 4.020 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2oc3ccc(C)cc3c2C)cc1OC 5486576 ABBXLSOQIMTWLW-UHFFFAOYSA-N 393.399 4.369 0 40 GIAB CC(=O)c1cc(C)ccc1OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 6281688 BVGHXYCXHYONLI-UHFFFAOYSA-N 399.402 4.217 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1Br 6507209 IJFZHOVVURMLMG-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB Cc1c(O)ccc2c(COC(=O)C3(c4ccccc4)CCCC3)cc(=O)oc12 7511715 VZVMDZFEUBHWFX-UHFFFAOYSA-N 378.424 4.362 0 40 GIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(OC(F)(F)F)cc1 7851288 VMLIIOHBEUNZKK-UHFFFAOYSA-N 398.410 4.120 0 40 GIAB c1ccc(CN2CC[C@H](Nc3nc(-c4cccnc4)nc4ccccc34)C2)cc1 7980988 OKJPMYNMTKATPR-FQEVSTJZSA-N 381.483 4.378 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N[C@@H]3CCSc4ccc(F)cc43)c2O1 8156296 WVCQDAVDLDIEGK-MRXNPFEDSA-N 387.476 4.271 0 40 GIAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NCc3ccco3)n2n1 8216183 ZDPYNRKTBSCHKA-UHFFFAOYSA-N 392.484 4.015 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NC(=O)c2cccs2)cc1 8231523 AEFYWSWIWIASPM-UHFFFAOYSA-N 389.480 4.454 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc2c(c1)CCC2 8264419 KQIUVZGYYAJKAS-UHFFFAOYSA-N 390.512 4.364 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2cc3ccccc3[nH]2)cc1 8404134 JGSNIBKEWBJYGI-UHFFFAOYSA-N 377.488 4.015 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1 8756809 DRIVLCYANCGKAL-QFIPXVFZSA-N 394.496 4.300 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1 8917203 XMUWKWBSLGSNDQ-HNNXBMFYSA-N 381.432 4.158 0 40 GIAB CCOC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc(C)c1C 9970833 JOCJSQUUGVQITO-UHFFFAOYSA-N 389.502 4.294 0 40 GIAB COc1cc(-c2nc3cc(NC(=O)c4ccco4)ccc3o2)cc(OC)c1OC 10120221 ZKJGLMYDMRXEHQ-UHFFFAOYSA-N 394.383 4.366 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)NCCOc1ccc2ccccc2c1 10997370 WGFWOBOHYPPZLU-UHFFFAOYSA-N 393.468 4.079 0 40 GIAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccccc3C(F)(F)F)n2)cc1 12111618 KFBJFXHTHKIEKP-UHFFFAOYSA-N 387.361 4.066 0 40 GIAB CCn1/c(=N\C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21 12180839 ADXQDLGEFLIWFJ-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(C)c3C)n2)cc1 12441125 MGQHQAOPCLAQNY-UHFFFAOYSA-N 375.472 4.254 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NCc2ccccc2)s1 12540690 MJJNFMGVQPVIBU-OKILXGFUSA-N 376.551 4.032 0 40 GIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccccc1 12789400 OLVDCTBWVFZOFG-UHFFFAOYSA-N 387.361 4.329 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)N1CCC[C@@H]2CCCC[C@H]21 12803753 MVBGQBROWGYGPG-DLBZAZTESA-N 376.570 4.201 0 40 GIAB O=C(NCCOc1ccccc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 12806783 QHCIPQRPHSFLMB-UHFFFAOYSA-N 385.423 4.212 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@H](C)c2ccc(Cl)cc2)cc1 12893061 GOWHCEFFGJDSOO-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB CSc1ccccc1NC(=O)[C@@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12906664 AVGQJQYBDHGSSJ-IAGOWNOFSA-N 397.544 4.086 0 40 GIAB c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1 13228216 RLGDZRUGXOJQOD-UHFFFAOYSA-N 388.456 4.150 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)Oc3ccccc3Cc3ccccc3)cnc12 16468162 FZWMHJCKXKDMLI-UHFFFAOYSA-N 398.462 4.291 0 40 GIAB O=C(OCc1csc(-c2cccs2)n1)c1ccc(N2CCCC2=O)cc1 18776961 DQFFDNRIAYLFCT-UHFFFAOYSA-N 384.482 4.355 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@@H](Cc1ccsc1)c1ccccn1 19119064 VJGJCCOWPDLXGT-BBRMVZONSA-N 390.459 4.247 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19286794 OYFMPTDTIVUQPZ-NRFANRHFSA-N 390.462 4.282 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccc(F)cc2)ncc1-c1ccccc1F 19291701 NZZYSEVFKSPUNL-UHFFFAOYSA-N 377.398 4.434 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)c1ccccc1 19453119 MMYXCIIZOMWZLF-OAQYLSRUSA-N 376.456 4.026 0 40 GIAB COc1ccc(-n2nc(C)cc2NC(=O)c2cc(-c3ccc(F)cc3)no2)cc1 19655976 VNHJXJIYGBGVGT-UHFFFAOYSA-N 392.390 4.236 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccc(F)cc3)on2)cc1 19718931 QUZYZTADYLCYQJ-UHFFFAOYSA-N 392.390 4.236 0 40 GIAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(-n2cccn2)cc1 20616464 BHWFCGUNWNSYRW-UHFFFAOYSA-N 388.427 4.308 0 40 GIAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCC 22076024 FCMGNSJCMFHCMU-QGZVFWFLSA-N 394.309 4.070 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)CCc3ccc(C)cc3)CC2)c(OC)c1 22087077 BQBYVTBCMSKCMF-UHFFFAOYSA-N 395.499 4.269 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1F 22509359 SVWAUBVVNMTCCU-NRFANRHFSA-N 385.460 4.211 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cccc(C)n4)cc3C2=O)c1 23078828 VKFQZWHWDPOCIL-UHFFFAOYSA-N 385.423 4.060 0 40 GIAB O=C(Nc1ccc(O)cc1)C1=CC[C@H](OC(F)(F)[C@@H](F)C(F)(F)F)C=C1 26787328 CKDGHWXCDBMQOS-OCCSQVGLSA-N 381.272 4.095 0 40 GIAB CC[C@]1(c2ccccc2)NC(=O)N(Cc2c(C)cc(C)c(C(C)=O)c2C)C1=O 28186400 DEBSHZJZMBJZOX-HSZRJFAPSA-N 378.472 4.172 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)[C@H]1CCc2ccccc21 29484733 CKGUJPRVWLZXFV-QHCPKHFHSA-N 399.494 4.497 0 40 GIAB COc1ccc(CCC(=O)N2CCC[C@@H]2c2ccncc2)cc1Br 30614810 HKCYLRAJVCKHSQ-QGZVFWFLSA-N 389.293 4.149 0 40 GIAB c1cnn(Cc2ccc(CNCc3ccc(OCc4ccncc4)cc3)cc2)c1 30629956 BTKNKIXIJHJWCL-UHFFFAOYSA-N 384.483 4.195 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2ccccc2)n1 32610695 MJYRWIRTSGRHEA-UHFFFAOYSA-N 383.517 4.338 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c(Cl)c1 32671842 PVUWDBLRXKOVIJ-LLVKDONJSA-N 379.243 4.136 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(SC(F)(F)F)cc1 32768497 NJVPLGNXPWALPC-UHFFFAOYSA-N 383.391 4.342 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCCN(C(=O)c2ccco2)C1 32901031 SZKVKKNCCOYIKJ-NSHDSACASA-N 389.864 4.034 0 40 GIAB CC1CCN([C@@H](CNc2ccc(C(=O)N3CCCC3)cn2)c2cccs2)CC1 32908979 PBSXKEWSTDMLTC-IBGZPJMESA-N 398.576 4.264 0 40 GIAB COc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Cc2ccccc2)c1 32909992 YSACNVIKGUQDJI-KRWDZBQOSA-N 389.451 4.470 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccc(NC(=O)[C@H]4CCCO4)cc3)cs2)o1 33167837 ZMYJHDWGANULGN-MRXNPFEDSA-N 397.456 4.081 0 40 GIAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(C(=O)NCc2ccccc2)C1 35313614 CGJYYESRVIPOPL-HXUWFJFHSA-N 387.483 4.400 0 40 GIAB C[C@@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C 35636528 VJVSRTMPQCZFKD-NQIIRXRSSA-N 397.515 4.051 0 40 GIAB in-vitro Cc1cc2ncn(CC3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)c2cc1C 38535224 PGSLKEOPCHBALN-LJQANCHMSA-N 391.515 4.359 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccnc(F)c1)CC2 58065183 PQSMHCRGYHGESA-HXUWFJFHSA-N 398.459 4.087 0 40 GIAB O=C(NCc1ccnc(-n2ccnc2)c1)c1ccc(-c2ccccc2Cl)o1 58144529 QDCURPXEASPDQQ-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB COc1ccc2cc(CNc3ccc(N4CCC[C@@H](C)C4)cc3)c(=O)[nH]c2c1 72396142 XDJLUORGHYUGLT-MRXNPFEDSA-N 377.488 4.385 0 40 GIAB Clc1ccc(CN2CCN(CCn3ccnc3-c3ccccc3)CC2)cc1 77159639 CMSMSBPVMNFPQZ-UHFFFAOYSA-N 380.923 4.021 0 40 GIAB O=C(Cn1c(=O)c(-c2ccccc2)nc2ccccc21)NCCC1=CCCCC1 90610103 VDGZTGNLJMXUJL-UHFFFAOYSA-N 387.483 4.070 0 40 GIAB O=C(O)c1ccc(-n2ncc3c2N=C(O)CS[C@H]3c2ccccc2F)cc1 95474700 BOSNHTSSNDLVKC-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB Cc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1 95481923 VDUSNGPCQSRLGS-UHFFFAOYSA-N 393.472 4.118 0 40 GIAB CCO[C@@H](C)c1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cs1 97592318 HGARGCWGQDYYOP-VIFPVBQESA-N 384.288 4.306 0 40 GIAB COc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 101509468 NPDVDRMYZIFIOY-QGZVFWFLSA-N 383.249 4.105 0 40 GIAB CCN(C(=O)c1cc2ccc(OC)cc2[nH]1)[C@H]1CCN([C@H](C)c2ccccc2)C1 105780114 ZSOIKDLXWXGAML-XLIONFOSSA-N 391.515 4.474 0 40 GIAB CCOc1cccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 218841378 SYWAJVDEOWHHBV-UHFFFAOYSA-N 378.266 4.482 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219333052 VWPJYUAVFXAARP-IBGZPJMESA-N 379.460 4.136 0 40 GIAB COc1ccc(CSCC(=O)NCCOc2ccc3ccccc3c2)cc1 223582787 XQLOPFSCQPVVTP-UHFFFAOYSA-N 381.497 4.277 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223719959 SBDTUEKPQSZVAA-SFHVURJKSA-N 396.556 4.255 0 40 GIAB Cc1ccc(CCCNC(=O)c2ccc(C)cc2I)cc1 225026094 PIXKJUMHWYTEND-UHFFFAOYSA-N 393.268 4.271 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225184808 XMIWRXRRACGNKF-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB CC1(C)COc2ccc(C(=O)Nc3ccc(Br)cc3)cc2OC1 225359680 VAFCRQYDWCTQAU-UHFFFAOYSA-N 376.250 4.499 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccc(C)c2)cc1 225582246 OKQAXYQTXLJZBL-STZFKDTASA-N 390.508 4.452 0 40 GIAB Cc1ccccc1CSCCCNC(=S)Nc1ccc2c(c1)OCCO2 225600947 KRXOLGHYBRYEAD-UHFFFAOYSA-N 388.558 4.376 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)Nc1ccccc1Br 225799426 MKHONQPNNIZRIC-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCCCC2)ccc1OC(C)C 225829733 HPDFBGNMLZYQDC-UHFFFAOYSA-N 377.481 4.328 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2cccc(OC)c2)ccc1Cl 225834773 MOMFWELKBXXUQF-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1)C1CC1 225858127 VQFJAAGXFSVQCK-QFIPXVFZSA-N 391.508 4.432 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cc2ccccc2)CC1 244451471 ZBZKAXJPROBLKH-UHFFFAOYSA-N 390.405 4.125 0 40 GIAB CC(C)CC(=O)N[C@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 257212119 CCAMIKQEOJMPQN-BQFCYCMXSA-N 393.597 4.315 0 40 GIAB Cn1cncc1-c1cc([C@H]2CCCN2C(=O)c2ccc3ccccc3n2)ccn1 257235255 GXBLANVFKCKNBW-OAQYLSRUSA-N 383.455 4.008 0 40 GIAB Cc1nccc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1 257303033 SFNAYOVIHKOAER-INIZCTEOSA-N 396.878 4.037 0 40 GIAB O=C(NCc1ccc(-c2ccoc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 390829999 IAXYLTHQNBYTTD-UHFFFAOYSA-N 388.345 4.220 0 40 GIAB CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 408547852 NXSWJETVFOLPCO-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2Cl)CC1 408627976 OWVPNPHPGRSGRA-UHFFFAOYSA-N 377.897 4.296 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408668066 CIVSYQVFYIXPIB-SZVBFZGTSA-N 390.483 4.427 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)cc1F 408706645 BQEYYIUHIKCYLU-UHFFFAOYSA-N 396.849 4.366 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408804817 BNMSKHQYWUJTSQ-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)cc1 409100083 PSTIXKRHOBWLDW-UHFFFAOYSA-N 395.532 4.289 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2sc(C(C)(C)C)nc2C)N2CCCC2)o1 506407526 USVBGASFLFOYOM-OAHLLOKOSA-N 375.538 4.217 0 40 GIAB O=C(O)c1sccc1CN1CCC[C@H](c2nc(C(F)(F)F)cs2)C1 568066977 IYKNNTPLKRCCRK-JTQLQIEISA-N 376.425 4.301 0 40 GIAB COc1ncc(CN(Cc2ccccc2)[C@@H](CO)c2ccccc2)cc1Cl 1648040789 BCRUOKBWCFARCK-NRFANRHFSA-N 382.891 4.479 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 667089 PCZRSQMTANEXEK-OAHLLOKOSA-N 398.557 4.489 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1 851639 VGFHQHLORRXSTD-UHFFFAOYSA-N 391.467 4.261 0 40 GIAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F 905065 KDCLIECTFCRXQB-UHFFFAOYSA-N 399.495 4.088 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)n2ncnc2N1 959070 PAMJDVQFUZHIIJ-OAHLLOKOSA-N 381.263 4.073 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(F)c1)N(c1ccccn1)C3=O 2244827 KTCCLWIYTKWDDQ-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1 3215879 LVKLCPIRPLVXJN-UHFFFAOYSA-N 375.424 4.082 0 40 GIAB Cc1ccc(Cn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1 4060959 YFMNCNZECNIDMP-LJQANCHMSA-N 394.540 4.385 0 40 GIAB CCOC(=O)Nc1c(C(=O)Nc2cc(OC)ccc2OC)oc2ccccc12 4353931 YBIUNDFZWLWSNN-UHFFFAOYSA-N 384.388 4.271 0 40 GIAB COCCNC(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 4537973 QKQXPSNMZNSRTM-BSXOAJBOSA-N 376.500 4.359 0 40 GIAB O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 4677610 KTJCSBVNDOPREK-UHFFFAOYSA-N 380.469 4.059 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C(C)C 4823513 KGLMHRDMGBSYMR-UHFFFAOYSA-N 376.412 4.458 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(Br)ccc1Cl 5439750 LJIOVRUMKHTQHW-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc1 5698409 WSLQRJJUQBRGAQ-UVTDQMKNSA-N 388.208 4.145 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1ccc(F)c(F)c1F 5938168 WUELLOVSFJWRJF-AWEZNQCLSA-N 390.390 4.210 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2N)cc1 6060310 XMIOQOSECATFPY-JTQLQIEISA-N 381.259 4.322 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3)s2)c1C 6451081 JHDOSRRDSIRWLL-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O 6478712 WAWSFIZQGXITDE-LICLKQGHSA-N 384.413 4.148 0 40 GIAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)ccc1O 6553754 OBZFUZZSKOCONQ-APTRMMRNSA-N 395.499 4.299 0 40 GIAB CC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 6597207 FAPXYAVVLDXGDD-UHFFFAOYSA-N 382.423 4.389 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cccc(Cl)c1 6847530 ZYRVADVWTSYALO-UHFFFAOYSA-N 384.785 4.248 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)o1 7195034 YKSPWVOCSGNTLC-PGBBXINNSA-N 387.505 4.204 0 40 GIAB CCOc1ccccc1OCCC(=O)Nc1ccc(Br)cc1F 7987053 BMJQOGUMOIGGKE-UHFFFAOYSA-N 382.229 4.395 0 40 GIAB COc1cccc([C@H]2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)c1 8024915 MMDUKHUCZCKNKT-SFHVURJKSA-N 398.260 4.239 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccc(Cl)cc1 8202068 SVXSFNSIFMYJHP-UHFFFAOYSA-N 399.947 4.446 0 40 GIAB CC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 8645792 SBXKQWBDRPUXGF-UHFFFAOYSA-N 392.278 4.030 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c(OC)c1 9134849 GYJCOVMAGISGKA-UHFFFAOYSA-N 390.395 4.314 0 40 GIAB CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)cc1 9764314 NMZXEHIVIIYOCD-JOCHJYFZSA-N 382.504 4.051 0 40 GIAB biogenic CN(C)[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 10134057 VPSSYFMTEWWHDP-CEXWTWQISA-N 376.422 4.228 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1Cc2ccccc2S1 10422282 PVZSABGFKSRUQS-IBGZPJMESA-N 390.512 4.327 0 40 GIAB CC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)s1 11109324 IVSHBXXTXDWUKD-UHFFFAOYSA-N 391.832 4.132 0 40 GIAB CCCCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 11613989 VABDALXRSVFMDI-UHFFFAOYSA-N 391.489 4.371 0 40 GIAB COc1ccc(OCCCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 12628669 YSBWXAMSCSKVLR-FQEVSTJZSA-N 379.460 4.094 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Cc1ccc(OC)c(OC)c1OC 12800148 YTJBTYRORZPJOW-UHFFFAOYSA-N 383.897 4.019 0 40 GIAB COc1cccc(-c2cc(CC(=O)N3c4ccc(F)cc4CC[C@H]3C)no2)c1 12865495 CAMKGIFRQMOHRO-CQSZACIVSA-N 380.419 4.400 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12977913 BOELZLLRPCWHHR-JKSUJKDBSA-N 385.895 4.018 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1F 13042489 ZOUBAOYYPFCJDQ-UHFFFAOYSA-N 398.459 4.388 0 40 GIAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncnc(NCCCN(C)C)c12 13550066 CMKWWGMDDQGVKP-UHFFFAOYSA-N 380.521 4.011 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 14085946 JDOXPZHDCWAZBD-HNNXBMFYSA-N 388.533 4.141 0 40 GIAB O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C2CCCCC2)C1 15674244 MFSPGDHTLRCGFM-ZBFHGGJFSA-N 397.397 4.076 0 40 GIAB biogenic,in-vitro CC(C)c1ccccc1NC(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1 17305822 JHPWJNSZARCVHS-KRWDZBQOSA-N 377.492 4.022 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC(C)C)C1 19498417 JXVASKWABJASNP-JOCHJYFZSA-N 384.545 4.111 0 40 GIAB COc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(CC4CCCCC4)C[C@H]23)c1 19566326 ZHLCAIUMERYASO-WXFUMESZSA-N 396.575 4.302 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(CN3CCOCC3)c2)cc1 20104698 GSDKWULOSOXHMG-QHCPKHFHSA-N 396.531 4.045 0 40 GIAB CC[C@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1OC)c1ccc(OC)cc1 20482157 ACULMYQMAKOKGW-MDNBWPLSSA-N 385.460 4.002 0 40 GIAB COc1ccc(-n2nc(C)c3c2C[C@H](c2ccc(OC)cc2OC)CC3=O)cc1 20633127 GQXDVVCVLHKCPA-HNNXBMFYSA-N 392.455 4.119 0 40 GIAB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@@]21C 21986310 ONKUMRGIYFNPJW-NNCNDFJQSA-N 384.516 4.426 0 40 GIAB CC(=O)N(c1nc(CSc2nc(C)cc(N)n2)cs1)c1cccc(C)c1C 22090437 RYVKYFPOFHSUGE-UHFFFAOYSA-N 399.545 4.417 0 40 GIAB NC(=O)CCn1c(SCc2ccccc2Oc2ccccc2)nnc1C1CC1 22749356 MCAXJUNZDLWJLC-UHFFFAOYSA-N 394.500 4.116 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccs3)C2)cc1 23175867 JSPDWMBRAWEXTR-KRWDZBQOSA-N 379.441 4.291 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)CC)cc1OCC 27384004 AUPMDEHZRVSKJC-HNNXBMFYSA-N 384.476 4.265 0 40 GIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1ccccc1C(F)(F)F 28175448 IHZONRBVTQWADX-UHFFFAOYSA-N 399.752 4.400 0 40 GIAB Cc1ccc2nc(CSc3nnc(C[C@@H](C)c4ccccc4)o3)cc(=O)n2c1 28867685 UOGGRSOBTSTFEW-OAHLLOKOSA-N 392.484 4.024 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(OC)c1 29302805 OYVVGBWPCNFGOR-VQHVLOKHSA-N 377.234 4.223 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCC[C@@H](C(F)(F)F)C3)n2)cc1 32907741 RHYIAFLLEJZLHI-CABCVRRESA-N 381.398 4.215 0 40 GIAB Cc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)c1 35291169 SEOFYJSRPKIVGB-UHFFFAOYSA-N 389.480 4.136 0 40 GIAB COc1ccc(NC(=O)CCCn2sc3ccccc3c2=O)cc1Cl 36366032 DAEHUGJOZRJYPP-UHFFFAOYSA-N 376.865 4.144 0 40 GIAB COc1ccccc1OCC(=O)Nc1ccccc1N1CCc2sccc2C1 40134149 VNPPFDLHKYKFPA-UHFFFAOYSA-N 394.496 4.337 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(OCCn3cccn3)c2)cc1 40135042 ZPHFYUZXTVGFNW-KRWDZBQOSA-N 399.516 4.276 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1nc(N2CCCCC2)ncc1Cl 40135727 ZBDBQCRETZMSLK-UHFFFAOYSA-N 398.816 4.069 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cl 44838768 VTLZYQATKXPVMB-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1cccc2c(Nc3cccc(C)c3)cc(C(=O)N3CCSCC3)nc12 49003034 PYKXMMOOEKKZGB-UHFFFAOYSA-N 393.512 4.484 0 40 GIAB O=C(Cc1cccs1)N1CCC(Oc2nc3ccc(F)cc3s2)CC1 49433677 WWDGEHAASRQLBN-UHFFFAOYSA-N 376.478 4.109 0 40 GIAB Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c1 57413241 ODWHUCRYNJVCEP-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 58644891 SIQVVVAENSUCDP-UHFFFAOYSA-N 388.533 4.432 0 40 GIAB CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc2ncccc2c1)c1ccccc1 62203796 GGWCBUPJYXVTCA-FQEVSTJZSA-N 375.472 4.467 0 40 GIAB CCn1cc(-c2nc(-c3ccc(OC)cc3OC)no2)c(=O)c2cc(C)ccc21 64960967 WUKMNDICFLSVPK-UHFFFAOYSA-N 391.427 4.064 0 40 GIAB CNc1snc(C)c1C(=O)Nc1ncc(Cc2ccc(F)cc2F)s1 66942622 KTXIVBSDNGXRNZ-UHFFFAOYSA-N 380.445 4.071 0 40 GIAB O=C(NC1CCN(Cc2ccc(F)c(F)c2)CC1)N1CC[C@@H](c2ccccc2)C1 69562144 XDDPPHRQEGAGKF-LJQANCHMSA-N 399.485 4.128 0 40 GIAB CC[C@@H](C(=O)N1CCC(NC(=O)c2ccc(C)c(C)c2)CC1)c1ccccc1 72056872 HLSBUNNRVDFUFW-JOCHJYFZSA-N 378.516 4.218 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cn1 72353936 YTKREEXKLINGKT-OAQYLSRUSA-N 386.499 4.099 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359501 AZWUGEXAXXAGPX-KRWDZBQOSA-N 378.863 4.212 0 40 GIAB Cc1cc(Sc2ncccn2)ccc1NC(=O)c1cc(=O)[nH]c2ccccc12 78725965 FJYXCOOFQCKPJZ-UHFFFAOYSA-N 388.452 4.030 0 40 GIAB CC(C)N(CC(=O)Nc1ccc(Br)cc1Cl)Cc1cccnc1 89869644 WQOCRXMHUZKDHS-UHFFFAOYSA-N 396.716 4.347 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccc(Cl)cc1 95482182 ZCFRRZSVYFCWMM-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1C 95946166 UPXXDWISOYEOAT-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 102674210 BMCBONUGOOPPHO-VLIAUNLRSA-N 376.416 4.253 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2C(=O)C[C@H]3CC[C@H]2N3C)cc1 103028051 OASNXWZZXKDNBU-XLRKYUMYSA-N 377.484 4.104 0 40 GIAB C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1cccc(-n2ccnc2)c1 173950788 LIHLVXQYECWHDQ-QGZVFWFLSA-N 397.482 4.426 0 40 GIAB CCOC(=O)c1cn(Cc2ccccc2)c2cc(C(F)(F)F)c(F)cc2c1=O 199737804 QGKOAOONFQZQGW-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219333163 PLLWCOHOLKTEBA-LJQANCHMSA-N 379.460 4.136 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2ccccc2)no1 219341459 XASRQRYQPRQAAM-LJQANCHMSA-N 387.439 4.364 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 223002701 JBBREXZSARASCW-SFHVURJKSA-N 399.878 4.481 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223640031 BNRSBFPONMJEAV-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 223931722 HUKACFQYPGJNMQ-UHFFFAOYSA-N 388.533 4.432 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(Cn3ccnc3C)cc2)cc1Cl 224190738 QRLZEZSYTHIGEU-UHFFFAOYSA-N 383.879 4.010 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224642756 XQLBLMIMLYWTHQ-LJQANCHMSA-N 378.516 4.095 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224704202 PGTHWWVTICODDN-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2cc(Br)ccc2Cl)C1 225072924 PCJNNYMEFZMSAV-BETUJISGSA-N 387.749 4.200 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)ccc1Cl 225111419 GZLOPUGZGGTRPT-CYBMUJFWSA-N 387.863 4.411 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3cccnc3)CCCC2)c1 225861928 JZAGOEKLLIKSPU-UHFFFAOYSA-N 389.908 4.278 0 40 GIAB CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12 248046841 XFCLFWWTDWKJAH-ZWJZGKHJSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro COC(=O)[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC12CCCC2 256052699 OICLRYMLVGSWIH-XMMPIXPASA-N 391.467 4.401 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257217300 CYKMKZNXZRLXJO-LJQANCHMSA-N 380.419 4.390 0 40 GIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 260720849 USXOYNVIGKGECE-BFYDXBDKSA-N 383.565 4.315 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260812553 GEKFLSCAGRMPAL-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB CCc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 260853246 WDMUWRYKLDTTPE-IBGZPJMESA-N 380.532 4.290 0 40 GIAB CN1CCN(C(=S)c2ccccc2OCc2ccc(Cl)cc2Cl)CC1 408578307 XITJPMGTVXXUAU-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CCCOC(=O)c1cc(NC(=O)CSc2ccccc2N)ccc1Cl 408599668 IZFUJFOAVBLQJN-UHFFFAOYSA-N 378.881 4.220 0 40 GIAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)c(Cl)c1 408628863 FDXOHATVRWYXDW-UHFFFAOYSA-N 379.932 4.308 0 40 GIAB Cc1nn(CC(=O)N[C@@H]2CCCOc3cc(F)ccc32)cc1-c1ccccc1 571841914 FXBZBQAJLZCWSU-HXUWFJFHSA-N 379.435 4.028 0 40 GIAB OC[C@]1(c2ccccc2)CCCN(Cc2c[nH]nc2-c2cccc(Cl)c2)C1 585080701 NNRHHRNZCKNNEV-QFIPXVFZSA-N 381.907 4.256 0 40 GIAB O=C(NCc1cnn2ccccc12)N1CCC([C@@H](F)c2ccccc2F)CC1 585082864 ATYULZFBPOSHAZ-HXUWFJFHSA-N 384.430 4.106 0 40 GIAB Cc1ccc(NC(=O)c2ccc([S@](=O)(O)=NCc3cccnc3)cc2)cc1C 585177456 PBLRZTJRQMOFAM-UHFFFAOYSA-N 395.484 4.451 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 585183190 JLZCURIQUTZCAH-GOSISDBHSA-N 394.446 4.482 0 40 GIAB O[C@@H]1[C@@H](N2CCC(C(F)(F)F)CC2)CCC[C@H]1Oc1cccc(Cl)c1 585289038 DEJFHACMLJVVBG-GVDBMIGSSA-N 377.834 4.275 0 40 GIAB CCc1nc([C@H]2CCCCN2C(=O)c2cc3c(C(C)C)nn(C)c3s2)no1 608138725 BCBHFYRQOQGLOO-CYBMUJFWSA-N 387.509 4.071 0 40 GIAB CN(CC(=O)NC[C@@H]1CCN(c2ccccc2)C1)Cc1ccc(C(C)(C)C)cc1 613365910 CYBVMKZVAOWARC-NRFANRHFSA-N 393.575 4.059 0 40 GIAB CCCN1CC[C@H]2CC(=O)Nc3cc(-c4cccnc4)ccc3OCC[C@H]2C1 1534646962 YJTSPJWKQXYUKU-ICSRJNTNSA-N 379.504 4.208 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615157371 MSCKURGONHCTEP-HSZRJFAPSA-N 399.510 4.413 0 40 GIAB Cc1cccc([C@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1 881933 AJDISCJAOFSJGQ-VGSWGCGISA-N 382.529 4.266 0 40 GIAB Cc1nc(SCC(=O)Nc2c(F)cccc2F)c2c3c(sc2n1)CCC3 1094885 CSJRLMUYXVHJEW-UHFFFAOYSA-N 391.468 4.497 0 40 GIAB CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccco1 2271222 ZASLJIOHGXEDGO-TZIWHRDSSA-N 395.455 4.432 0 40 GIAB COc1cc(CCC(=O)Nc2cccc(Br)c2)cc(OC)c1OC 2620427 WNVALGPATLEBQA-UHFFFAOYSA-N 394.265 4.046 0 40 GIAB CC[C@H](Sc1nc2ccccc2c2nc(C)nn12)C(=O)Nc1ccccc1F 2969399 GDUDIUDMSMAEQE-KRWDZBQOSA-N 395.463 4.234 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)Cc1cccs1)c1ccccc1 3614994 KNRNRFNLYBQXRC-NRFANRHFSA-N 378.497 4.404 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OC 4087657 XMEUMPDLPWDIRO-VQHVLOKHSA-N 387.505 4.054 0 40 GIAB COc1cccc(-c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)c1 4356563 MZPPEPBODASZED-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB COc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Cl)cc2s1 4359194 VNLWYTJKGXXWRL-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB O=C1C[C@H](N2CCC(CCCc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 4776341 PWKOHYCBKDKFKN-QFIPXVFZSA-N 394.490 4.193 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)c1C 4815926 MHQZHCPRSJYSNO-MRXNPFEDSA-N 398.532 4.194 0 40 GIAB CC(C)(C)c1nc(NCc2ccco2)c2nnn(Cc3ccccc3Cl)c2n1 4966603 WOBRHXWHGODTGY-UHFFFAOYSA-N 396.882 4.426 0 40 GIAB C[C@H](NC(=O)c1ccc2c(c1)[nH]c(=O)n2CCc1ccccc1)c1ccccc1 5001861 NYPGTJZIXVMKMO-KRWDZBQOSA-N 385.467 4.063 0 40 GIAB CC(=O)[C@]1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 5004548 RUIBPUSBMMMVCP-GOSISDBHSA-N 377.227 4.314 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)n1cnc2ccccc2c1=O 5270280 XUEAPVORHFVSGM-INIZCTEOSA-N 375.350 4.005 0 40 GIAB Cc1nnc(CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)o1 5326070 FTZJQRMMQSAJKC-UHFFFAOYSA-N 395.463 4.311 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2 5353099 SMQGTPBACLDUCU-LBPRGKRZSA-N 395.377 4.362 0 40 GIAB O=S(=O)(c1ccc(Oc2ccc3oc4c(c3c2)CCCC4)nc1)N1CCCC1 5689648 SFPPFYOKMQHFCS-UHFFFAOYSA-N 398.484 4.283 0 40 GIAB Cc1ccc(C2=NN[C@@](C)([C@]3(C)NN=C(c4ccc(C)cc4)S3)S2)cc1 5745632 PRRHQQFNORLYJL-WOJBJXKFSA-N 382.558 4.432 0 40 GIAB Cc1cccc(CSCC(=O)Nc2ccc(I)cc2)c1 6277402 IJRFZOSAXIPNAX-UHFFFAOYSA-N 397.281 4.472 0 40 GIAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1c(F)cccc1F 6318948 UHHWFCPMVUBIIW-GOSISDBHSA-N 388.439 4.238 0 40 GIAB COC(=O)[C@@H](NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1)C(C)C 6661166 ULZSEGBFNFIFJL-KRWDZBQOSA-N 383.473 4.282 0 40 GIAB Cc1cccc(CCNc2nc3ccccc3c3nc(-c4ccncc4)nn23)c1 6805484 BSYICSFMMBYAEZ-UHFFFAOYSA-N 380.455 4.303 0 40 GIAB COc1cc2ccccc2cc1C(=O)NC[C@H](c1cccs1)N1CCCC1 6881575 YSPIMGALIUQWRC-LJQANCHMSA-N 380.513 4.477 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1 7220081 PLJGZIMLUARCAA-UHFFFAOYSA-N 398.466 4.045 0 40 GIAB COc1ccccc1NC1=NC(=O)/C(=C/c2ccc(Br)o2)S1 7276521 FCVIAZQEKUTXAT-WQLSENKSSA-N 379.235 4.133 0 40 GIAB CCc1nnc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)s1 7348280 MVBUGNBKBYOUKB-UHFFFAOYSA-N 387.465 4.201 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(OC(F)F)cc1 7851881 YZNHVAFJJWVQIF-JTQLQIEISA-N 379.432 4.455 0 40 GIAB CC[C@H](NC(=O)NCc1ccc(OC)cc1)c1ccc(Br)cc1 8395017 OHRVOICIYDKVJG-KRWDZBQOSA-N 377.282 4.408 0 40 GIAB O=C(NCCc1ccccn1)c1cc2sc(Nc3ccccc3)nc2s1 8747014 HZJJRFKJGICFHJ-UHFFFAOYSA-N 380.498 4.469 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 9467832 TYGHFGXKRBYTRZ-LJQANCHMSA-N 383.517 4.386 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4cccc(C)c4)nc3C2)cc1OC 9935866 YGCJRBSMWYWEOP-MRXNPFEDSA-N 389.455 4.459 0 40 GIAB Cc1cc(O)n2nc([C@@H]3CCN(Cc4cccc(Cl)c4Cl)C3)cc2n1 12255160 DAKBVTGHGJCLDK-GFCCVEGCSA-N 377.275 4.040 0 40 GIAB Cc1ccccc1C1(O)CCN(C(=O)c2ccnc3ccc(Cl)cc23)CC1 12290317 MIICPDHGVKJMDR-UHFFFAOYSA-N 380.875 4.320 0 40 GIAB O[C@H](CN1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1 12292445 XLBULTZRKIGZDU-GOSISDBHSA-N 399.840 4.376 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)c3ccccc3)c2)cc1 12526264 PONPAMLFWRZQRX-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2csc(C)n2)c(OC)c1 12533013 CXJQDQQSRDLXEM-LJQANCHMSA-N 381.457 4.240 0 40 GIAB COc1ccc(C)cc1NC(=O)CN(Cc1c(F)cccc1Cl)C1CC1 12897795 PUTYUBHXDKJWNN-UHFFFAOYSA-N 376.859 4.399 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 12938628 LAFWSDIPPPKQMM-CQSZACIVSA-N 382.485 4.333 0 40 GIAB C[C@@H]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c2ccccc2S1 12982350 MPJQCVYCLTYSMX-DNVCBOLYSA-N 396.512 4.335 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1 12982688 SWPXVCDCIBEVTP-OFYKVWRASA-N 383.410 4.345 0 40 GIAB COc1ccccc1CNC(=O)CCn1ccc2cc(Br)ccc21 13692633 CRCCMBXXCFWWJI-UHFFFAOYSA-N 387.277 4.119 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2 14245044 JXJKHVGGDRWBAU-UHFFFAOYSA-N 380.391 4.022 0 40 GIAB COc1ccc(C(=O)C2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1 14328127 XNCKQWPSMHHYFS-UHFFFAOYSA-N 393.512 4.288 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc3ccccc3c2)c(C)c1 15415668 DULTXVQLGKGYNU-UHFFFAOYSA-N 396.512 4.072 0 40 GIAB Cc1cc(C(F)F)nn1CC(=O)N1CCC[C@H](c2cc3ccccc3cn2)C1 19119176 FXEFIBYJWHKCCV-KRWDZBQOSA-N 384.430 4.084 0 40 GIAB Oc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1 19375352 YNAXAHORLVBKQN-JOCHJYFZSA-N 389.503 4.032 0 40 GIAB O=C(C1CCCC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccncc3)CC[C@@H]21 19405279 SZXGJIWYRCMDPZ-FKBYEOEOSA-N 395.572 4.150 0 40 GIAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(CC2CC2)C1 19448923 HHRFKOILSLMIFS-RUZDIDTESA-N 391.559 4.308 0 40 GIAB Cn1ccnc1-c1nc(NC[C@@]2(C)CCCO2)ncc1-c1cccc(Cl)c1 19461260 LSCMMWCUSWWXFG-HXUWFJFHSA-N 383.883 4.179 0 40 GIAB COc1cccc(-c2ccc([C@H]3CN(Cc4cnc(C)s4)CCO3)nc2)c1 19693481 NVEKNAYTPZWHQM-OAQYLSRUSA-N 381.501 4.096 0 40 GIAB Cc1cc(C)c(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)c(C)c1 23138031 OUUCMFFSCHSZJL-UHFFFAOYSA-N 393.512 4.169 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(Cl)c1 23172623 ZUOSCHRPUKLXJP-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 23408466 JAYJQWZYHQLKBW-UHFFFAOYSA-N 397.478 4.453 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cccnc3N3CCCC3)s2)cs1 23883028 PHVVFVSGKCQSOC-UHFFFAOYSA-N 384.530 4.105 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c1 25525347 JLDNHTZGSITUPL-UHFFFAOYSA-N 380.473 4.396 0 40 GIAB O=C(NCc1ccccc1F)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25981309 WONHEVSPZNYFTM-IBGZPJMESA-N 390.458 4.148 0 40 GIAB COc1ccccc1-c1cc(COC(=O)CCC(=O)c2ccc(F)cc2)on1 26243491 DEDPZBPMRKJJCU-UHFFFAOYSA-N 383.375 4.196 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2nc3ccccc3o2)CC1 30261474 WGBCZZGIGWLOAP-UHFFFAOYSA-N 390.270 4.093 0 40 GIAB Cc1ccc(OCCCC(=O)NCc2ccccc2CN2CCCCC2)cc1 30551652 LQDNYYZKAXGVMD-UHFFFAOYSA-N 380.532 4.456 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NCc2cccc(OCc3ccccn3)c2)c1 30630147 FAZHWXVIGPBPDJ-QGZVFWFLSA-N 375.472 4.470 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc3cc(F)ccc3[nH]2)N2CCCCC2)cc1 32759017 PLTHLILPIJDRSU-JOCHJYFZSA-N 395.478 4.273 0 40 GIAB O=C(Nc1ccc2ccccc2n1)C1CCN(C(=O)CCc2ccccc2)CC1 32827280 RZKPXCUMGNAVHX-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1csc(-c2ccsc2)n1 32860070 VTGGPHXDOZUJNM-UHFFFAOYSA-N 380.498 4.046 0 40 GIAB O=C(CSCc1cccs1)NCc1ccc(OCc2cccnc2)cc1 32931000 BFMDJRNIUOBMMP-UHFFFAOYSA-N 384.526 4.272 0 40 GIAB COc1ccc(NC(=O)CN2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)cc1 35291737 SZYYTQJDELNHQH-UHFFFAOYSA-N 392.503 4.006 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N1c2ccccc2C[C@H]1C 39572158 BFXPODVGSGIXCC-OLZOCXBDSA-N 382.464 4.069 0 40 GIAB CCOc1ccccc1-c1noc(CSCC(=O)N[C@@H]2CCCC[C@@H]2C)n1 40067467 UVDHEXVYCSCJFX-GOEBONIOSA-N 389.521 4.063 0 40 GIAB C[C@H](NC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1cccc(Br)c1 40068931 ACDDVCMVOJYHTM-RYUDHWBXSA-N 391.265 4.299 0 40 GIAB C[C@@H]1CN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)C[C@@H](C)O1 40073317 RAQDLOYKEXRZKZ-VXGBXAGGSA-N 394.302 4.306 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(C)Cc2csc(C3CCCCC3)n2)cc1 48304093 UNTVKAOYICTITL-UHFFFAOYSA-N 392.546 4.214 0 40 GIAB CCc1nc2ccc(C(=O)Nc3cnc(-c4ccccc4)nc3)cc2nc1CC 48368633 FGAFFAUROCATQP-UHFFFAOYSA-N 383.455 4.464 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccccc2Cl)cc1OC 49550599 HKCLBRACXLRQSN-HNNXBMFYSA-N 397.862 4.076 0 40 GIAB Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)[nH]n3)CC2)c1 57413354 DRXHHWRPVPQKMU-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB O=C(Nc1ccccc1O)c1oc2ccccc2c1CSc1ncccn1 58214578 OQVJTMMTBDYJBZ-UHFFFAOYSA-N 377.425 4.473 0 40 GIAB CC(C)[C@H](NC(=O)Nc1cccc(Br)c1)c1nnc2ccccn12 58329960 YSLBIURYEUZQDH-HNNXBMFYSA-N 388.269 4.011 0 40 GIAB CC[C@H](NC(=O)[C@H]1CSc2ccccc2O1)c1ccccc1OC(F)F 60272867 JDWPQMYCICLRNU-XJKSGUPXSA-N 379.428 4.409 0 40 GIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2c(C)cccc2C)c1 67246386 RHZFAGGVHQYANU-UHFFFAOYSA-N 390.487 4.168 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1Cc1ccccn1 67259376 HEOOOZQZWGADCP-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB c1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1 72260262 QTSYLPLIQZIXJX-UHFFFAOYSA-N 379.423 4.432 0 40 GIAB C[S@@](=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 72301101 HWYVBKJYXBRLPL-DEOSSOPVSA-N 377.531 4.273 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1 72349464 YCCJGCUSQBXBJE-SFHVURJKSA-N 375.447 4.231 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)c2cccnc2)n1 72376949 MOOSTBIJYVUBHL-GOSISDBHSA-N 393.878 4.142 0 40 GIAB FC(F)c1nnc2ccc(N3CCC(c4nc5ccccc5s4)CC3)nn12 79109296 OQUJBKCQPDLICB-UHFFFAOYSA-N 386.431 4.056 0 40 GIAB Cc1cc(Cl)ncc1NC(=O)[C@@H](C)Oc1ccc(F)cc1Br 89600795 DNRMWLMLKFPAFJ-SECBINFHSA-N 387.636 4.351 0 40 GIAB Cc1ccc(NC(=O)C(=O)Nc2cnn(CC(C)C)c2C(C)C)cc1Cl 95455046 PVOSXZZPYYELDS-UHFFFAOYSA-N 376.888 4.202 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1-c1ccno1 95467497 BXYMIPPRLMJSDA-UHFFFAOYSA-N 396.390 4.181 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)c2cccnc2O3)sc1C 95472537 SFBXJCDVOGUELB-UHFFFAOYSA-N 379.441 4.395 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N(C)Cc1nc(-c2cccs2)no1 95482374 JKJYWNDDARWNNS-ZDUSSCGKSA-N 391.880 4.268 0 40 GIAB CO[C@](C)(C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1)c1ccccc1 95957439 CPBJMGHKMIGGQM-QFIPXVFZSA-N 393.443 4.026 0 40 GIAB Cc1ccc2nc(S[C@@H](C)C(=O)Nc3ccccc3Cl)n(C)c(=O)c2c1 107752633 CYRIJLDEDQNYHN-LBPRGKRZSA-N 387.892 4.015 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@H]3c3ccncc3)CCCC2)c1 108584394 VSERTLCRTLIAHW-NRFANRHFSA-N 379.504 4.449 0 40 GIAB CC(C)Sc1ccc(CC(=O)NC[C@H]2CCCN(c3nccs3)C2)cc1 206831838 NXGDUHYUOGYNHD-QGZVFWFLSA-N 389.590 4.219 0 40 GIAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220573423 CMUQLSXZVIYWQF-FQEVSTJZSA-N 394.581 4.077 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222744669 WJGDIIIVWIXRIW-ZDUSSCGKSA-N 379.287 4.047 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 222935573 BMCBTBIZQWHMPI-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc(C)c2C)cc1 223328862 FFFPXNCDBJTLIA-STZFKDTASA-N 390.439 4.315 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223480853 QQXVXEBLKQTDNU-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223700688 SMFFAOZLQHXOKO-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223706783 KIZVARQNBDRTEY-GCJKJVERSA-N 398.522 4.480 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 223748585 MOXDYUONJCWKJE-LJQANCHMSA-N 378.516 4.014 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1CCc2ccccc21 223855173 WSLAEVDFQWBPLH-XMMPIXPASA-N 392.543 4.292 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1 223958989 OJKVGLOOPAUVQO-RBUKOAKNSA-N 394.525 4.279 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2cccs2)no1 224772522 SKDMCZPWHPJQPD-CQSZACIVSA-N 397.500 4.103 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccccc1CN1CCCC1 224787880 JYGDJVIMEHGPSP-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225077865 IRTVHRIVESJOHL-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225101750 INGDOZOQTSLBHV-UHFFFAOYSA-N 377.359 4.068 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCC 225288211 KMDHEBAZDMNAAQ-QFIPXVFZSA-N 380.532 4.343 0 40 GIAB CC(C)Sc1ccc(CC(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)cc1 225572165 VNICAUFVNCTXIK-UHFFFAOYSA-N 394.422 4.430 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)CC(C)(C)c1ccccc1 225677217 COBOKZKUIDTVQD-AWEZNQCLSA-N 381.925 4.383 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)Nc1ccc(C(F)(F)F)cc1 225734599 ADICIFHZTLRFSP-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)n(C)n1 257206288 BCSGEJKZIRPVHZ-IBGZPJMESA-N 396.466 4.068 0 40 GIAB Cc1cccnc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257220588 DLHPLBRWVMKKES-LJQANCHMSA-N 379.435 4.475 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3scnc3C)o2)c1 257230931 GENHYXOMFSVLBT-SFHVURJKSA-N 397.500 4.406 0 40 GIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c1 408544668 IJZAZCYLJGDXRO-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB COc1cc2sc(NC(=S)NC(=O)Cc3ccccc3)nc2cc1Cl 408625986 GIHXIKYPSKBJBU-UHFFFAOYSA-N 391.905 4.014 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408998571 MFLSJRSBHMUMTP-QIJUGHKUSA-N 394.515 4.219 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccco1)n1nc(C)cc1C 575612868 CTBDATOJVCXQII-MRXNPFEDSA-N 388.855 4.166 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc(C4CCCCCC4)no3)cc12 579231887 YBTKZSQEMIVWNL-LBPRGKRZSA-N 387.509 4.255 0 40 GIAB CC1(C)[C@H]2CCC[C@H]2[C@@H]1NCc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1 657994864 ZHKLNTNSGFUZSN-WWGRRREGSA-N 375.456 4.023 0 40 GIAB Cc1ccc2c(CCNC(=O)N3CCC[C@H]([C@@H]4CCCCO4)C3)cn(C)c2c1 661048911 QGIIMTLSULDURR-UGKGYDQZSA-N 383.536 4.020 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(O)nc3ccc(F)cc23)c2ccco2)cc1 1129780822 OKYWDPASKFQLHJ-OAQYLSRUSA-N 392.386 4.201 0 40 GIAB FC(F)(F)c1ccccc1-c1nn2c(COc3ccccc3)nnc2s1 632671 FYZNYLCUKOIIPP-UHFFFAOYSA-N 376.363 4.451 0 40 GIAB O=C(CSc1ncccn1)Nc1ncc(Cc2cccc3ccccc23)s1 818860 ZWJQGOXMRXXULJ-UHFFFAOYSA-N 392.509 4.408 0 40 GIAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1 901403 CXGPLYQGDWYKRH-UHFFFAOYSA-N 399.419 4.225 0 40 GIAB CC(C)CN(CC(C)C)c1ncnc2ccc(I)cc12 955130 GZIPJMMRQZOLIA-UHFFFAOYSA-N 383.277 4.353 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccccc4C)C3)n2)c1 1362497 YFFYRIIMOQPOLK-QGZVFWFLSA-N 392.459 4.465 0 40 GIAB CCC[C@@H]1C[C@](C)(c2csc(NC(=O)c3ccc(OCC)cc3)n2)OC1=O 1430212 UCJFHUUHJUCDHK-JLTOFOAXSA-N 388.489 4.373 0 40 GIAB Cc1oc2cc(OC(=O)N(C)C)ccc2c(=O)c1-c1nc2ccccc2s1 1447900 KHEQVSZKWBOSSN-UHFFFAOYSA-N 380.425 4.439 0 40 GIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1ccccc1 2096357 IVXQBVULOKJGPA-UHFFFAOYSA-N 385.419 4.155 0 40 GIAB biogenic CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 2415319 ZWYDAGKOINYTGP-JIPXPUAJSA-N 390.464 4.086 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1Cl 2453512 MSMKKJRDPCASHD-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(SC)cc1 2463440 ZDADDUBXLZTFOB-GOEBONIOSA-N 390.530 4.010 0 40 GIAB Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1C 2622564 WBXAVQRKCZFVPO-UHFFFAOYSA-N 382.441 4.366 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3ccc(C)cc3)ccc2c1 2731735 ARARTBZVIQJXSN-INIZCTEOSA-N 377.440 4.442 0 40 GIAB Cc1nn(Cc2cccc(C(=O)N3CCC[C@H](C)C3)c2)c(C)c1Br 2755689 UBOFMOYMENYEGL-ZDUSSCGKSA-N 390.325 4.183 0 40 GIAB O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 3015050 RHIDAXJRHKFRDN-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3301290 NNGYXBOAJWDLBP-UHFFFAOYSA-N 396.878 4.342 0 40 GIAB CCOc1cc(C(=O)Nc2nccs2)ccc1OCCOc1ccccc1 3355053 NIVVLSXWSYSMGB-UHFFFAOYSA-N 384.457 4.252 0 40 GIAB COc1cc(CC(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC 3533845 XTSBBHAZGJISGI-UHFFFAOYSA-N 390.486 4.079 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccccc1Cl 3588457 WFRGDQNHKPCHHT-UHFFFAOYSA-N 399.947 4.446 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCCC[C@H]1c1cccnc1 3999740 WAGAWUSGBJADSG-MZEUMTGBSA-N 385.920 4.377 0 40 GIAB biogenic Cc1ccc(C)c(Cn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1 4059745 JRBRAHNRKKCZTF-UHFFFAOYSA-N 394.540 4.257 0 40 GIAB COc1ccccc1C(=O)N1CCN=C1SCc1c(F)cccc1Cl 4120146 XUQQWQFXSIQEPN-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB CCC(=O)N(CCCN(CC)CC)c1nc(-c2ccc(OC)cc2)cs1 4169394 DSVAEUVJFBSGOZ-UHFFFAOYSA-N 375.538 4.294 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 4703985 NSKNRPJTZLQKTQ-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB CCC(CC)c1nnc(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1 4815783 MWASDFJOBRBNLQ-UHFFFAOYSA-N 396.900 4.314 0 40 GIAB CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1 4857584 PFEVTWQHQJOGQL-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB CCOC(=O)[C@H]1C[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]12 4908425 BBGIDLLCDPNALF-SXLOBPIMSA-N 381.859 4.376 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(F)cc2)cc1OC 5256271 NQDJSVBDLKQRSP-NRFANRHFSA-N 395.434 4.282 0 40 GIAB COc1ccccc1-n1c(-c2ccccc2)cnc1S[C@H](C)C(=O)NC1CC1 5263660 FABOTWMPXCGDSJ-OAHLLOKOSA-N 393.512 4.307 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccccc1C(C)C 5391479 ATTJVLJAGGLYFV-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB CCOc1ccccc1C=C(C(=O)NC1CCCCC1)C(=O)NC1CCCCC1 5415002 WRTQTNXKKUJOBZ-UHFFFAOYSA-N 398.547 4.367 0 40 GIAB CCc1ccc2c(c1)[C@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C 5454874 ZNKDMIBRUMIABU-XMMPIXPASA-N 380.451 4.369 0 40 GIAB CCOc1cc(C=O)ccc1OCc1ccc(I)cc1 5652029 WXDDGGANUASDOQ-UHFFFAOYSA-N 382.197 4.081 0 40 GIAB O=C1CS[C@@]2(C(=O)Nc3ccccc32)N1c1ccc(Oc2ccccc2)cc1 5665551 JWSCASBLKPZALU-QFIPXVFZSA-N 388.448 4.364 0 40 GIAB O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(Cl)c(Cl)c1 6537001 ACZPLIAMBHZEIN-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)c2c(OC)cccc2OC)cc1OC 6594853 MJBJXLHUNVMURK-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB O=c1c2ccccc2n2c(-c3ccc(Cl)cc3)nnc2n1Cc1ccccc1 6781118 XKQFEWBBRJFMHF-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB O=C1S/C(=C/c2ccncc2)C(=O)N1Cc1cccc(Br)c1 6969898 LAGMXKGRXGUQOM-NTEUORMPSA-N 375.247 4.081 0 40 GIAB Cc1ccc(C)c(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 7928830 MWNNLFSSJBOOPI-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 8033291 VTGKHOWCAMASDO-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 8238331 GCEQUZDQTJDTNG-NSHDSACASA-N 391.254 4.347 0 40 GIAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCc2ccccc21 8261847 CDHUHVHJNKEVBW-KRWDZBQOSA-N 377.513 4.065 0 40 GIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccc(F)cc2s1 8271629 XHEUBPQMSIKSTL-UHFFFAOYSA-N 391.855 4.238 0 40 GIAB O=C(CN(C1=NCCCCC1)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 8418634 IXHGMHPLFIUSND-UHFFFAOYSA-N 382.435 4.259 0 40 GIAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CCCOc2ccccc2)C1=O 8526842 MRNJCHNGWINLQF-LJQANCHMSA-N 393.270 4.230 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)cc1 8707563 VXQIUGIFUBAUOD-UHFFFAOYSA-N 377.444 4.488 0 40 GIAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C)cc2)n2ncnc2N1 9584285 LEPGFLCQTBUSRD-GOSISDBHSA-N 379.851 4.168 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCc4sccc4[C@@H]3c3ccccc3)nc12 9586271 IVKOUENHBYLTBR-QFIPXVFZSA-N 387.508 4.441 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)cc1 10330552 OQTQQEVZXKVGCB-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(-c2csc(=O)n2CC(=O)N[C@H](c2ccccc2)C2CC2)cc1 11112114 RATFQRLRGBBSNG-OAQYLSRUSA-N 378.497 4.153 0 40 GIAB CC(C)(CC(=O)O)CC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 12799192 ZBLHCHZELRKJDC-UHFFFAOYSA-N 388.851 4.422 0 40 GIAB COc1cc(CO)ccc1Oc1nc(CN2CCCC2)nc2sc(C)c(C)c12 12800958 IICGESUVPJODAH-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3ccc(NC(C)=O)cc3)cs2)c1OC 12822246 PXKBBLWAUQPIBM-UHFFFAOYSA-N 397.456 4.038 0 40 GIAB O=C(Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccncc1 12823444 FILFEPDYAHMYOR-UHFFFAOYSA-N 377.572 4.351 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1OC 12860034 NBHZLWPZRRNUGQ-NGYIFUPDSA-N 395.499 4.212 0 40 GIAB biogenic COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1 12899484 OXTPSVHXNPUGMU-SFHVURJKSA-N 376.408 4.305 0 40 GIAB biogenic COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCC(=O)N3)oc1ccccc12 13012166 ZSJDEBWHMKKXKK-UHFFFAOYSA-N 388.379 4.178 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c1 13070680 LRHIXBIDIXNSMT-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)C1 13656305 FKRUYUJUNLFHGS-CALCHBBNSA-N 391.467 4.343 0 40 GIAB biogenic Cc1ccc(C)c([C@@H](C)NC(=O)c2ccccc2I)c1 13668998 TVPYVHRSJHEKFY-CYBMUJFWSA-N 379.241 4.399 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1cccnc1 13957636 GUHMMNXCERYOSZ-HSZRJFAPSA-N 396.450 4.137 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@H](c1ccco1)N1CCCC1 14235367 SEJQOEFYNGEUKX-CQSZACIVSA-N 387.530 4.340 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1 15027026 NMQUTFPDXFYUCJ-QHCPKHFHSA-N 381.472 4.243 0 40 GIAB Cc1cccc(O[C@H](C)c2nnc(NC(=O)CC[C@H]3CCCO3)s2)c1C 19235685 VSJUAUVEJKLKRA-HUUCEWRRSA-N 375.494 4.193 0 40 GIAB O=C(N[C@@H](c1ccccn1)C1CCN(Cc2ccc(F)cc2)CC1)C1CCC1 19400823 DDROFRCJUZCVPF-JOCHJYFZSA-N 381.495 4.090 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)C(C)C)CC1 19700038 XEZWTCPDTYXQBB-UHFFFAOYSA-N 392.543 4.215 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20044197 VCNCXSCXUKELCW-INIZCTEOSA-N 392.421 4.130 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C2Nc3ccccc3N2[C@@H]1c1ccccn1 20726246 XCGHBESQMSAZHG-JOCHJYFZSA-N 396.450 4.399 0 40 GIAB Cc1c(C(=O)N(C)Cc2ccccc2N2CCOCC2)sc2ccccc12 24499504 PRCFGNVHRURRRH-UHFFFAOYSA-N 380.513 4.319 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 26873253 UDIXZTYTLCPYEI-INMULRNOSA-N 394.490 4.297 0 40 GIAB O=C1CCCN1c1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 30847927 WGIGODIQPCHZPA-UHFFFAOYSA-N 399.299 4.062 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 32796866 FISCAEYZAYHKGX-FQEVSTJZSA-N 376.435 4.398 0 40 GIAB CC(C)c1ccccc1OC[C@H](O)CN1CCC(C(=O)c2ccccc2)CC1 32900883 NJBGNLMYLNNDDC-OAQYLSRUSA-N 381.516 4.145 0 40 GIAB Cc1cccn2cc(-c3ccc(NC(=O)Cc4ccc5c(c4)OCCO5)cc3)nc12 32936622 BELKKPAGWFGYFA-UHFFFAOYSA-N 399.450 4.262 0 40 GIAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)N1CCCCC1 35311211 ADGSUWFOCHHWQT-UHFFFAOYSA-N 393.512 4.313 0 40 GIAB COc1ccc(-n2nc(C)c3c(C(=O)NCc4cccs4)cc(C)nc32)cc1 36616606 WOTLWLOFEWSUJD-UHFFFAOYSA-N 392.484 4.037 0 40 GIAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cccc(C)c2)cc1)C(=O)O 37019009 YXNWVIXKTZZUNH-ZSMUJPCHSA-N 398.484 4.084 0 40 GIAB CCOc1ccc(CN(C)C(=O)Cc2csc(-c3ccco3)n2)cc1OC 40051354 OGMNASWJIZLIQF-UHFFFAOYSA-N 386.473 4.012 0 40 GIAB O=C(CCOc1ccc2ccccc2c1)NCc1ccccc1Cn1cccn1 40073935 INUWDKOKZSNCGX-UHFFFAOYSA-N 385.467 4.170 0 40 GIAB C[C@H](NC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(S(C)(=O)=O)cc1 43905234 SEABZWQFAZDNCW-AWEZNQCLSA-N 394.496 4.225 0 40 GIAB Cn1cccc1CN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)OCO2 49521754 ZETQJTNKTWCXJA-VQHVLOKHSA-N 380.469 4.058 0 40 GIAB NC(=O)[C@H](Sc1ncc(-c2ccccc2)n1CC(F)(F)F)c1ccccc1 51971174 SUBJMIHFWDAEKA-MRXNPFEDSA-N 391.418 4.431 0 40 GIAB CC(=O)Nc1cccc2c1CCN(Cc1c(C)nn(-c3ccccc3)c1Cl)C2 54391043 UGGCLVIGHSDSMD-UHFFFAOYSA-N 394.906 4.351 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)CCc2cccc(OC3CCCC3)c2)cc1 58314430 HIGKEWXYWGHLEA-UHFFFAOYSA-N 395.499 4.386 0 40 GIAB O=C(c1ccc(Cl)cc1)C1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1 58414207 MJXFPHNHYNDBBG-NRFANRHFSA-N 396.918 4.255 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 59227318 KKKHTUSLYDVFMY-CQSZACIVSA-N 387.277 4.058 0 40 GIAB CC(=O)N1CCC[C@@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 60637059 IAHOMPMSOJMPDG-HXUWFJFHSA-N 391.496 4.427 0 40 GIAB O=C1Nc2ccccc2[C@@]12CCN[C@@H]2c1ccc(OCc2ccc(F)cc2)cc1 61720464 UPEDLYRJCFFGER-ISKFKSNPSA-N 388.442 4.329 0 40 GIAB Cc1oc(-c2ccccc2)nc1Cn1ccn2nc(-c3ccccc3)cc2c1=O 64977477 LFCQEVAZCJUUOG-UHFFFAOYSA-N 382.423 4.175 0 40 GIAB CCN(C(=O)Nc1nnc(C2CC2)s1)[C@H]1CCN([C@@H](C)c2ccccc2)C1 72314422 LTADSNRBKKRSIL-YOEHRIQHSA-N 385.537 4.105 0 40 GIAB FC(F)(F)c1nnc2sc(-c3cc(Br)ccc3Cl)nn12 73634371 WLLCZMVXCIIOFT-UHFFFAOYSA-N 383.580 4.288 0 40 GIAB CSc1ccc(-c2ccc(=O)n(CN3CC[C@H](c4ccccc4)C3)n2)cc1 79484717 SNFQZWRZBZVBRL-IBGZPJMESA-N 377.513 4.079 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@H]3CCCC[C@H]3OCCC(C)C)o2)cc1 89642615 ZVLWFISHMFBSLL-VQTJNVASSA-N 399.535 4.468 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@H](C)Oc1ccccc1F 90592649 PYDUCFGESSTVCT-LBPRGKRZSA-N 376.478 4.403 0 40 GIAB Cc1csc(SCC2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)n1 90608111 QIYQZPWQGMWRGP-UHFFFAOYSA-N 399.541 4.146 0 40 GIAB O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@H]1c1ccc(Br)cc1 95369216 CKNRKPDQDSUZEC-INIZCTEOSA-N 388.261 4.084 0 40 GIAB Clc1ccc(OCc2cccnc2)c(CN2CCc3c(ncn3C3CC3)C2)c1 95394561 OLYMSFFPFYEQOS-UHFFFAOYSA-N 394.906 4.404 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1 95482492 CUCJAEBQYGGRLY-HXUWFJFHSA-N 393.487 4.423 0 40 GIAB O=C(Nc1ncccc1OCc1ccncc1)c1ccc(Oc2cccnc2)cc1 95947013 RSOYKYITIKMBEL-UHFFFAOYSA-N 398.422 4.495 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cn1)c1ncoc1-c1ccc2c(c1)OCCO2 95962656 NNIGPOWTCXIYTP-UHFFFAOYSA-N 392.198 4.067 0 40 GIAB CO[C@](C)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccc(Cl)c1 96392620 BMKWXSCGWQRSSI-OAQYLSRUSA-N 387.907 4.066 0 40 GIAB C[C@H](CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCOc2c(Cl)cccc21 97016638 TUSYKBNVQFVSGR-AUUYWEPGSA-N 398.890 4.218 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@H]2CC[C@H]1C2 102196797 BTUCOQAOMFLIKK-OBHIHTNZSA-N 388.596 4.432 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 102816740 NPMJLSCRFLUSCY-FNZWZJOASA-N 387.483 4.333 0 40 GIAB COc1ccc(C(=O)Nc2cnn(-c3ccccc3Br)c2)c(F)c1 154960315 XCBORVABKHVQAG-UHFFFAOYSA-N 390.212 4.035 0 40 GIAB Cc1ccc(-c2cncc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 158234593 RTOPYXSPTJVHAI-UHFFFAOYSA-N 398.466 4.107 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 222730188 XWOHOZJFHCUJQG-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224974789 BACUZBFKPVUFHW-OALUTQOASA-N 398.572 4.419 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 225721960 DMBHAFDDSZRFER-UHFFFAOYSA-N 398.509 4.427 0 40 GIAB COc1cc(CNC(=O)COc2cccc(C(F)(F)F)c2)ccc1OC(C)C 225813113 SQUZAMONKOQJGH-UHFFFAOYSA-N 397.393 4.196 0 40 GIAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccncc1 229949470 IBXQASRNSVVFOE-ZCQNZVIGSA-N 380.447 4.325 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@H](c1ccoc1)N1CCSCC1 253404509 RBMZTKYLBBBNCF-OAQYLSRUSA-N 395.528 4.022 0 40 GIAB Nc1c(C(=O)Nc2ccccn2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173117 DAJUFTTUEREBQI-UHFFFAOYSA-N 392.406 4.423 0 40 GIAB CCCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(CC)ccc3o2)c1 408624819 CEKCDCOGAMWGBJ-UHFFFAOYSA-N 383.473 4.376 0 40 GIAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccco4)ccc3O)oc2c1 408629132 ZVECQHJDCORPIC-UHFFFAOYSA-N 393.424 4.229 0 40 GIAB O=C(Cn1ccs/c1=N\C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 409198646 JCHJRBUSKOPUKX-LNVKXUELSA-N 380.513 4.076 0 40 GIAB COc1ccc2c(c1)CN(C(=O)CCc1cc(OC)no1)[C@@H](C1CCCCC1)C2 612203350 AYCQGYGHDBZGEN-OAQYLSRUSA-N 398.503 4.158 0 40 GIAB C[C@H](c1cnccn1)c1noc(C2(c3cccc(OC(F)(F)F)c3)CCC2)n1 624735001 CAJJUBXTUKUWTE-GFCCVEGCSA-N 390.365 4.380 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)c1 1615154678 GZRPMFRYQJZXQT-SFTDATJTSA-N 382.479 4.496 0 40 GIAB CCc1noc(C)c1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1 1615161223 XCCQDJXTLFCJIA-OALUTQOASA-N 385.483 4.347 0 40 GIAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C 687656 JXOBQDCYLLVOLB-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 814840 QQWXMZVXWZBPSI-AWEZNQCLSA-N 397.631 4.373 0 40 GIAB Brc1ccc(-c2n[nH]c(SCCOc3ccccc3)n2)cc1 2644477 VAVJZJXKBXDMER-UHFFFAOYSA-N 376.279 4.405 0 40 GIAB CCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 2682656 VYJCZTBEDTYJDR-ZDUSSCGKSA-N 396.771 4.202 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)N[C@@H]1CCCc2ccccc21 3405768 LFUPVPANIFSGRA-KBXCAEBGSA-N 379.485 4.411 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc3ccccc3c2)c(OC)c1 3417171 YRKVZRATCHOPTG-MRXNPFEDSA-N 378.472 4.316 0 40 GIAB CCCCOc1ccc(C(NC(=O)CCCC)NC(=O)CCCC)cc1OC 4185788 ZHUBJUZYEXXHLQ-UHFFFAOYSA-N 392.540 4.486 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 4525876 VZXCJPRTRKLHAB-UHFFFAOYSA-N 379.869 4.044 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 4583437 IUCLNVGWHXMIMA-RMKNXTFCSA-N 383.904 4.312 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CCCCC3)c1 4767631 VRJGHVBWHSVALM-AWEZNQCLSA-N 385.485 4.404 0 40 GIAB CCOC(=O)c1c(NC(=O)C2=Cc3ccccc3OC2)sc2c1CC[C@H](C)C2 5034338 BQAMAWCGJJKDEE-ZDUSSCGKSA-N 397.496 4.464 0 40 GIAB O=C(c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 5142223 YBIDJNATDIZSHL-UHFFFAOYSA-N 389.436 4.267 0 40 GIAB COC(=O)NC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1C 5145064 UQTWBMHUBNZEHX-UHFFFAOYSA-N 388.489 4.411 0 40 GIAB COc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 5244208 MDVUVXOERDAULP-UHFFFAOYSA-N 394.393 4.332 0 40 GIAB O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(F)cc1F 5259314 HGFCFCHGBMXHEF-UHFFFAOYSA-N 380.398 4.274 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C 6115401 PQWFSQWLINRCMW-LBPRGKRZSA-N 375.519 4.292 0 40 GIAB CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 6242265 MMPSFTZVUMTCKV-UHFFFAOYSA-N 396.466 4.257 0 40 GIAB in-vitro O=C(Nc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 6475609 JQPXVEGNVGEDGI-OAQYLSRUSA-N 378.453 4.306 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccc(CN2CCCC2)cc1 6646942 CVBVMGHDFPCNNX-UHFFFAOYSA-N 389.293 4.306 0 40 GIAB COc1ccccc1-n1cnnc1SCc1nc(-c2ccc(Cl)cc2)no1 7047459 SVKZADFMHYVQNF-UHFFFAOYSA-N 399.863 4.272 0 40 GIAB O=C(CSc1ccc(Br)cc1)NC(=O)Nc1ccccc1F 7604272 PIRRBOFMMDNYLH-UHFFFAOYSA-N 383.242 4.029 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(Cl)s1 7798362 ZOJHZWPDPGXOIW-UHFFFAOYSA-N 376.894 4.365 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3nccs3)[C@H]2c2cccs2)cc1 7988093 RZIHPIJKJGCUCT-PBHICJAKSA-N 383.498 4.246 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CC[C@H]2CCCC[C@H]2C1 8160997 SIBBYQXPWHWXJW-MSOLQXFVSA-N 387.483 4.038 0 40 GIAB O=C(CCCc1cccs1)Nc1ccc2nc(N3CCOCC3)sc2c1 8267444 SQQRWGXOAVMUFN-UHFFFAOYSA-N 387.530 4.156 0 40 GIAB CCOc1ccc(CN(C)Cn2nc(-c3cccs3)[nH]c2=S)cc1OC 8478771 ZXRRTORSXQVXLE-UHFFFAOYSA-N 390.534 4.166 0 40 GIAB CCCCOc1cccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)c1 9190463 AGCKGFBEMLPOMO-UHFFFAOYSA-N 393.472 4.284 0 40 GIAB CCc1n[nH]c(S[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)n1 11711643 MKOWIGUCQKKNHE-SFHVURJKSA-N 382.489 4.156 0 40 GIAB Clc1ccc2oc(-c3ccccc3)c/c(=N/CCCN3CCOCC3)c2c1 12374220 ZLEGKVYSTRWXKB-GFMRDNFCSA-N 382.891 4.376 0 40 GIAB O=C(Cc1cnc(-c2ccccc2F)s1)NCCc1c[nH]c2ccc(F)cc12 12389683 AUDKCUUZIQYDFR-UHFFFAOYSA-N 397.450 4.471 0 40 GIAB O=C1CC[C@@]2(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)SCCN12 12817585 ZCAJBBYZTKHCNS-IBGZPJMESA-N 388.876 4.136 0 40 GIAB Cc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)CC4CCCC4)CC3)cc2n1 13225741 GSSANVBZFGMITN-UHFFFAOYSA-N 394.441 4.343 0 40 GIAB O=C(CCn1ccc2cc(Br)ccc21)Nc1ccc(Cl)cn1 13689403 RLULKTXQWZLQOK-UHFFFAOYSA-N 378.657 4.481 0 40 GIAB Cc1ccc(OCCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 14397272 APECTPSZWTWBJS-UHFFFAOYSA-N 386.923 4.465 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14397762 ZKBXESPTYQOLFY-KRWDZBQOSA-N 379.504 4.458 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1cccs1 15859710 VQEILFIYONUJQW-OAHLLOKOSA-N 375.881 4.089 0 40 GIAB CC(C)c1nc(C2CCN(C(=O)c3ccncc3)CC2)ncc1-c1ccncc1 19451552 OGFCHBRCAJHZHY-UHFFFAOYSA-N 387.487 4.077 0 40 GIAB CCn1cc(CN2CCC(O)(c3ccccc3OC)CC2)c2ccc(F)cc21 19524735 OAAWAYJJSGBIGY-UHFFFAOYSA-N 382.479 4.293 0 40 GIAB CCOc1ccc(CC(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)cc1 19533006 UUWKQVKAPPKZQL-VDKIKQQVSA-N 392.543 4.155 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)c1C 19558163 NJZDACXMGXOPCU-LJQANCHMSA-N 396.466 4.127 0 40 GIAB CN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1cc(C2CC2)on1 19589102 QISIFWXIRCROTG-DWLFOUALSA-N 379.504 4.035 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1OC 22519728 WSWNSAPYJUAPNL-SFHVURJKSA-N 396.531 4.208 0 40 GIAB CCc1ccc([C@H](CNC(=O)c2ccc(Br)cc2F)N(C)C)cc1 22684278 PCQXTWYZGKWQFC-SFHVURJKSA-N 393.300 4.183 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCc1nccn1C(F)F 23029370 PKFKLHCBIVUJPL-UHFFFAOYSA-N 394.809 4.150 0 40 GIAB COc1ccc(CCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1OC 23498241 PYHWEYBOVRNKPH-UHFFFAOYSA-N 383.473 4.102 0 40 GIAB CC(C)Cc1ccc([C@H](NC(=O)CNC(=O)C(C)(C)C)c2cccs2)cc1 24111476 ILCLKQMCMDUSPC-FQEVSTJZSA-N 386.561 4.315 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c1 27664278 JHFKUPIGYPUIBM-OAQYLSRUSA-N 386.923 4.289 0 40 GIAB Cc1ccc([C@@]2(C)NC(=O)N(Cc3coc(-c4ccc(C)cc4C)n3)C2=O)cc1 29361853 YMMQRSCNGGWQJT-HSZRJFAPSA-N 389.455 4.234 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c(F)c1 32579509 HKCPLNVDFBKLDZ-UHFFFAOYSA-N 399.495 4.174 0 40 GIAB O=C(COC(=O)CCc1ccccc1)N[C@@H](Cc1ccccc1)c1ccccc1 32722776 ABYHMWJRPFDFHU-QHCPKHFHSA-N 387.479 4.263 0 40 GIAB CCCC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 39755062 VSSORDVWRHRZDZ-UHFFFAOYSA-N 396.472 4.205 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)c(C)s1 40074271 OTNAHEDVSSZJPS-XIKOKIGWSA-N 394.487 4.275 0 40 GIAB CCc1nc2ccc(C(=O)Nc3cc(CN(C)C)ccc3OC)cc2nc1CC 40086957 XGWFXUQJQYBTQL-UHFFFAOYSA-N 392.503 4.077 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)CCn1cnc2ccccc2c1=O 40114563 BOIWSRNWMGUEQF-UHFFFAOYSA-N 398.466 4.193 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)N(C)Cc2ccc(F)cc2F)o1 40132689 ISLKRGWMQOHVOG-UHFFFAOYSA-N 387.382 4.418 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(OC)cc2OC)c1 40267242 KDSXMWXARZQLQU-INIZCTEOSA-N 379.416 4.022 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)CSCc2ccccc2Cl)cc1 44901882 PJDIAXGXZBUVES-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 44908706 DPSOOWZBGSFJTH-LJQANCHMSA-N 396.531 4.269 0 40 GIAB Cc1ccsc1C(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C 47232750 YVIWPGANQXUBNJ-UHFFFAOYSA-N 389.521 4.009 0 40 GIAB O=C(C1CCN(Cc2ccccc2)CC1)N(Cc1ccco1)Cc1ccco1 48309333 JTZOCMHVFHJOSE-UHFFFAOYSA-N 378.472 4.314 0 40 GIAB O=C(Nc1cc(Cl)ccc1OC[C@H]1CCCO1)c1cnc2ccccc2n1 56274832 MCJIBJJJKHGPHI-CQSZACIVSA-N 383.835 4.093 0 40 GIAB Cc1cc(NC(=O)NCC2(c3ccc(Cl)cc3Cl)CCOCC2)no1 56518017 HZHQADQWSLLVCT-UHFFFAOYSA-N 384.263 4.160 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C[C@H](O)c1ccc2c(c1)OCO2 58200903 OPJVWKAAIYQPRT-IBGZPJMESA-N 397.496 4.221 0 40 GIAB O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1C(=O)c1cccs1 58291628 AEAAWYUXVZVNLK-UHFFFAOYSA-N 375.409 4.281 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)s1 58378106 RAPGIPGNNDEGHX-LIRRHRJNSA-N 380.469 4.209 0 40 GIAB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1 71819392 MFQBYUJOFHICGF-GFCCVEGCSA-N 396.413 4.142 0 40 GIAB COc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4coc(C)n4)C3)n2)c1 72350450 GTSKXWZUKCSKLU-KRWDZBQOSA-N 377.444 4.073 0 40 GIAB O=C(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1ccc2ccccc2n1 77197461 BGFFUPGUCWRKHL-UHFFFAOYSA-N 399.454 4.269 0 40 GIAB CC(C)n1c(CCNC(=O)CCc2cn(C)c3ccccc23)nc2ccccc21 79486166 CHVONSJYCUAEIQ-UHFFFAOYSA-N 388.515 4.400 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCCc2ccccc2Br)C1 89212699 JATAKBOVCWQGEM-HNNXBMFYSA-N 397.357 4.228 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)CSCc3ccc(Cl)cc3)n2)c1 95481655 LTJJHYQDROUHLI-UHFFFAOYSA-N 387.892 4.248 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)c1 95482335 UVKIBEMFIHQQBD-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3cc(C4CC4)on3)n2)cc1 95947028 SOVGEOIGRBUOPB-LLVKDONJSA-N 396.472 4.125 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)Nc2ccn(CC(F)F)n2)c1 97164754 DOJIXJDTNWAMME-UHFFFAOYSA-N 385.802 4.184 0 40 GIAB O=C(NCCc1ccccc1C(F)(F)F)c1ccc(CN2CCCC2)cc1 97334185 UVZQKTAIIQIDBL-UHFFFAOYSA-N 376.422 4.274 0 40 GIAB Cc1ccc(Nc2nccc([C@H]3CC[C@H](CNC(=O)C4CCC4)CC3)n2)nc1 100707545 ZMIGHGMPNKCVME-CALCHBBNSA-N 379.508 4.114 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Br)cc2)C1 101068637 DHNKYGVTYVKFKY-HNAYVOBHSA-N 394.309 4.033 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@@H]2C1 102554029 OUCHPPLUARIAKK-VQTJNVASSA-N 388.467 4.401 0 40 GIAB Cc1ccc(-c2csc(NC(=O)C[C@H]3C(=O)Nc4ccccc43)n2)cc1C 102771490 DNEBGDQBZRFLLG-MRXNPFEDSA-N 377.469 4.491 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCS[C@H](c3cccs3)CC2)cc1OC 219483201 MFGAISGEQVMVQM-FNQPIQQGSA-N 389.542 4.485 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224227061 WOGJHNIGKAFAOD-NRFANRHFSA-N 398.572 4.421 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)CCC[C@H](C)C1 225714904 NOOYQPZFNVJIFF-WMZHIEFXSA-N 388.552 4.475 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3cccc(OCC)c3)n2)cc1 225831766 CJTCJCLREQONRN-UHFFFAOYSA-N 398.488 4.021 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1 225962380 USXOYNVIGKGECE-ZOBUZTSGSA-N 383.565 4.315 0 40 GIAB O=C(O)c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)o1 226353548 ZWONTWUERILMJM-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4F)o3)C2)cn1 257332786 XYPVTFGYWNWUEG-GOSISDBHSA-N 379.435 4.128 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@H](C2)n2cccc2C(=O)N3Cc2cccs2)s1 306124854 CAVLLZBYLZYSOD-OALUTQOASA-N 383.542 4.001 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(C)cc2)c1 408627766 NNTAEPJVBYWWQY-UHFFFAOYSA-N 375.881 4.124 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3cccc(C)c3)[C@@](O)(C(F)(F)F)C2)cc1 409089591 OFGZSERYFAGMAE-IBGZPJMESA-N 376.378 4.059 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccccc1Cl 409152127 DJJHYEDWGKDWGN-XJKSGUPXSA-N 392.956 4.405 0 40 GIAB Cn1ccc(-c2noc(Cn3c(COc4ccccc4)nc4ccccc43)n2)c1 519668335 HSYAZWWZTMNAKP-UHFFFAOYSA-N 385.427 4.052 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)Cc1cccc(C(=O)O)c1 540773943 IFYIHRSQHMBFNY-UHFFFAOYSA-N 395.480 4.226 0 40 GIAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4cccc(C(=O)O)c4)[C@@H]3C[C@@H]21 585262329 CDMVDAGGTPIQKN-YUVXSKOASA-N 393.483 4.277 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](c1cccs1)C1CCOCC1 1565522919 BNXJESYCNGFEGZ-MRXNPFEDSA-N 387.530 4.201 0 40 GIAB O=C(CSc1ccc(F)cc1)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1775975620 LBUYXAKDBJXHSF-GJZGRUSLSA-N 379.888 4.162 0 40 GIAB COC(=O)c1nc(Cl)c(SCc2ccc(Cl)c(Cl)c2)nc1N 2145413 BDYDVEOVCMJMRK-UHFFFAOYSA-N 378.668 4.098 0 40 GIAB Cc1cccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)c1 2383232 RXDQSBPXTJZFBJ-UHFFFAOYSA-N 387.487 4.240 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3c[nH]c4ccccc34)n2)cc1OC 2661085 SRLNIKDVNJZHNQ-UHFFFAOYSA-N 393.468 4.490 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 3218180 BABNCBDFZNWBGW-UHFFFAOYSA-N 375.424 4.082 0 40 GIAB COc1cccc(NC(=O)[C@H](Sc2nnc3ccccn23)c2ccccc2)c1 3496148 RMOUUDGPERUXLO-LJQANCHMSA-N 390.468 4.210 0 40 GIAB Cc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)c2ccc(Cl)cc2)c1 4184054 AOUIWUONZRMVTP-KRWDZBQOSA-N 382.769 4.258 0 40 GIAB COc1ccc(C)cc1-n1ccnc1SCC(=O)Nc1ccc(C(C)=O)cc1 4248678 XEVOAMINVVAABX-UHFFFAOYSA-N 395.484 4.123 0 40 GIAB CC(C)COc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 4332696 CJWYUJZMNJTSTP-UHFFFAOYSA-N 393.386 4.118 0 40 GIAB CCOC(=O)C1(c2ccccc2)CCN(CCOc2cccc(Cl)c2)CC1 4413730 SHLYFCGTPLHQFH-UHFFFAOYSA-N 387.907 4.316 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1cccs1 4890021 XYOXKSKQIYCXFY-CYBMUJFWSA-N 384.530 4.176 0 40 GIAB Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2cccc3ccccc23)CC1 4895379 BRJACRFQURGDJH-UHFFFAOYSA-N 399.498 4.169 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc(C)c1C 5144928 CBTMQLYCCJLPIR-UHFFFAOYSA-N 392.480 4.208 0 40 GIAB O=C(O)c1ccc(NC(=O)c2cccnc2-c2nc3ccccc3s2)cc1 5482931 GSTLLVMLMYRVDP-UHFFFAOYSA-N 375.409 4.309 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2NC1=O 5558252 DVLBTTMHQFFCOT-VIFPVBQESA-N 377.263 4.134 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)c1 6235334 IZSHNZFMKGATSO-UHFFFAOYSA-N 389.908 4.076 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCCC(C)C)cc2)NC(=S)N1 6308041 BNTGKVDGFOLTQU-LJQANCHMSA-N 390.549 4.104 0 40 GIAB CCCSc1nc(NCCCCN)c2sc3c(c2n1)COC(C)(C)C3 6764467 MZUGEWXPAPPOGU-UHFFFAOYSA-N 380.583 4.196 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 7538125 SUSAIYCXQXYJER-AWEZNQCLSA-N 394.500 4.273 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)c1cccs1 7562476 MKGVSGULNUMCHH-CQSZACIVSA-N 375.465 4.120 0 40 GIAB COC(=O)c1cccc(COC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c1 7790827 HFZUQYKNWIREMP-UHFFFAOYSA-N 395.459 4.279 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1 7927260 JEVLVFFJWAUZNL-MRXNPFEDSA-N 398.450 4.387 0 40 GIAB COc1ccc(-c2nn(CN(C)Cc3ccc(F)cc3)c(=S)o2)c(OC)c1 8113763 UTKFHBQZUMHLOE-UHFFFAOYSA-N 389.452 4.118 0 40 GIAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3c(C)cccc3C(C)C)nc2n1 8344833 HDIINGBWPMSCFV-HNNXBMFYSA-N 383.521 4.292 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)c(N)c(Cl)c3)CC2=O)cc1 8346174 MOAXNIITMMROPZ-GFCCVEGCSA-N 392.286 4.130 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1OCC 8959877 ZCKGROBNWDVLEL-UHFFFAOYSA-N 398.459 4.093 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(OCc2ccccc2)c1 9053583 PBOJFBVROUOGOD-UHFFFAOYSA-N 375.424 4.267 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1C 9226402 XKIJBCNSNIPLMG-UHFFFAOYSA-N 377.473 4.339 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)cc1 9424764 FHJLWKSODHCTOL-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCCCCNC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 9784957 BUWFEQHAWVROGT-UHFFFAOYSA-N 380.901 4.289 0 40 GIAB Cc1csc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)n1 11398743 MGFFDGBNVFVBGR-UHFFFAOYSA-N 393.424 4.055 0 40 GIAB Cc1ccc(-c2cc([C@H]3CCN(C(=O)CC[C@H](O)c4ccccc4)C3)[nH]n2)cc1 12088168 XXYJYZJARQAEES-REWPJTCUSA-N 389.499 4.215 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCn3nc(C)c(C)c3C)[C@@H]3CCCC[C@H]32)cc1 12366631 CTZQISWRVNXGSI-HTDNTCHWSA-N 395.547 4.296 0 40 GIAB Cc1ccn2cc(C(=O)NCCc3ccc(-c4csc(C)n4)cc3)nc2c1 12621188 RLVPAQTUIPJYAB-UHFFFAOYSA-N 376.485 4.047 0 40 GIAB CC[C@@H]1c2ccsc2CCN1Cc1nc2ccc(Cl)cc2n1CCO 12627549 SMGDDFRCXXIYCI-MRXNPFEDSA-N 375.925 4.253 0 40 GIAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1 12803506 KZPPSPRHIRIQNW-UHFFFAOYSA-N 392.286 4.420 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCCCO2)c1csc(-c2ccco2)n1 12920887 LTUHUWJFDHUZCG-UHFFFAOYSA-N 376.821 4.470 0 40 GIAB CCC(=O)Oc1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OC 13925091 NPDRUKNEXHBWQA-GDNBJRDFSA-N 385.803 4.009 0 40 GIAB Cc1nnc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)s1 14714817 BWAURIXSQDMUTK-UHFFFAOYSA-N 377.425 4.181 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(C)cc3C)c2C(F)(F)F)cc1 16311667 NTUGSUCIXKUHPS-UHFFFAOYSA-N 398.392 4.459 0 40 GIAB CSc1ccccc1C(=O)O[C@H](C(=O)Nc1cc(C)on1)c1ccccc1 16811510 XARKJWZPOIQABZ-SFHVURJKSA-N 382.441 4.242 0 40 GIAB O=C1S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1CNc1ccccn1 19118599 ICJKHJHLWHIDIG-NTUHNPAUSA-N 380.256 4.494 0 40 GIAB O=C(NCCc1ccc(Cl)cc1)c1cc(-c2cccnc2)c2cnccc2n1 19340435 HLKFABJXABQWAS-UHFFFAOYSA-N 388.858 4.318 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(Cc4ccncc4)C3)noc2n1 19568932 SVNKSIKXPCARBP-CQSZACIVSA-N 376.382 4.325 0 40 GIAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(CC(C)(C)C)C4)ccc23)n1 19742888 WUYLATMZXMORSV-QGZVFWFLSA-N 392.551 4.499 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cccc(OC)c1 20485649 NVXVLVNNZKZJKB-FQEVSTJZSA-N 384.476 4.021 0 40 GIAB CCOC(=O)c1c(NS(=O)(=O)c2c(C)cc(C)cc2C)sc2c1CCC2 20567932 UQFJDYILTLMGCS-UHFFFAOYSA-N 393.530 4.140 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)NCc1ccc(Cl)cc1Cl 22559091 MTURZPPMMSPWDI-UHFFFAOYSA-N 378.284 4.371 0 40 GIAB Cc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1 23156913 FEDUEFXHXQWKBM-IBGZPJMESA-N 390.512 4.261 0 40 GIAB C[C@@H](NC(=O)NCc1cccnc1-n1ccnc1)c1ccc(Cl)cc1Cl 26388945 NHSOIKMRTBGUHZ-GFCCVEGCSA-N 390.274 4.135 0 40 GIAB Cc1ccn(-c2ccc(NC(=O)c3cccc(Cn4nc(C)cc4C)c3)cc2)n1 28243628 MUPADEJOGHELOJ-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB CC(C)c1c(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cnn1-c1ccccn1 30700488 IZINJEFWPGLSFN-UONOGXRCSA-N 380.414 4.242 0 40 GIAB CN(Cc1cccc(NC(=O)c2ccc(Cl)cc2F)c1)C(=O)C(F)(F)F 31372217 CWKBGFKDTXSCBZ-UHFFFAOYSA-N 388.748 4.252 0 40 GIAB N#Cc1ccc(N2CC[C@H](OC(=O)c3cc4c(ccc5ccccc54)[nH]3)C2=O)cc1 31409333 SRLQHLCQQVNPBI-QFIPXVFZSA-N 395.418 4.155 0 40 GIAB CC(=O)c1cn(CC(=O)Nc2ccc(Br)cc2F)c2ccccc12 32073165 VVPSBCWFYZAQKC-UHFFFAOYSA-N 389.224 4.384 0 40 GIAB COc1ccc(C)cc1NC(=O)COc1ccc(-c2nc(C(C)C)no2)cc1 32578620 MHVOWKMGQTYHNM-UHFFFAOYSA-N 381.432 4.195 0 40 GIAB COc1ccc(-c2cc(C(=O)OC[C@H]3CCCO3)c3ccccc3n2)cc1OC 32666411 YBRRYKJYRWSABU-MRXNPFEDSA-N 393.439 4.255 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)o1 32836972 OMAKWHDHHPRNJV-DILVGHEQSA-N 375.472 4.320 0 40 GIAB COc1ccccc1NC(=O)CSCc1cc(=O)c2cc(C)cc(C)c2[nH]1 33063693 DMZVZVAPSGWBNS-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccn(C(C)C)n3)c3c(C)noc3n2)cc1 36617471 MINHGTKXZBWMGB-UHFFFAOYSA-N 391.431 4.237 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccccc1COc1ccccc1 36747736 YSPMSOUGAVTWCP-SBUREZEXSA-N 389.451 4.110 0 40 GIAB C[C@@H](c1nc2ccccc2n1CCCCOc1ccccc1)N1CCOCC1 39917026 OUTKYVIRESPEOQ-IBGZPJMESA-N 379.504 4.289 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2ccccc2cc1OC 40160378 QLZJCILTKGLXDO-UHFFFAOYSA-N 398.409 4.227 0 40 GIAB CCN(CC)c1ccc(CNC(=O)c2cc3ccc(Cl)cc3nc2C)cn1 48300263 DWCJHJZHOMUHSI-UHFFFAOYSA-N 382.895 4.368 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2)Nc1ccccc1F 49030425 YFKZXKNTCNIVAE-OAHLLOKOSA-N 383.423 4.247 0 40 GIAB COc1ccc(CN2COc3c(cc4c5c(c(=O)oc4c3C)CCCC5)C2)cc1 55393761 QTGDHEUBXFTHJO-UHFFFAOYSA-N 391.467 4.341 0 40 GIAB biogenic Cc1ccc(N2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1C 59227374 TWLBMGMPFVNPCI-CQSZACIVSA-N 376.378 4.314 0 40 GIAB COc1ccccc1CNc1c(C(=O)N2CCCC2)cnc2ccc(F)cc12 67288206 BFQBSYBJQOMCGZ-UHFFFAOYSA-N 379.435 4.231 0 40 GIAB COc1ccc(Cn2c(SCc3ccncc3)nc3ccsc3c2=O)cc1 71327634 XIUVGSKRSUGKEC-UHFFFAOYSA-N 395.509 4.202 0 40 GIAB COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)n2)cc1OC 71977717 WGBDHBJDXOEDRV-UHFFFAOYSA-N 386.249 4.173 0 40 GIAB CCOc1ccccc1[C@@H](CC(C)C)NC(=O)CN(C)C(=O)OC(C)(C)C 72307270 JMVOTDATXDBYIL-QGZVFWFLSA-N 378.513 4.156 0 40 GIAB Cc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3oc(C)nc3C)C2)cc1 72362705 VXRVGOXXQXAMQT-KRWDZBQOSA-N 392.459 4.202 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCCN2C(=O)C2CCOCC2)n1 72384277 VDDLEPJLWCRVDE-SFHVURJKSA-N 399.466 4.197 0 40 GIAB COC1CCN(C(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)CC1 84081897 HLAGNKYHOVFZTA-UHFFFAOYSA-N 385.489 4.128 0 40 GIAB CCOC(=O)c1ncc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)s1 89984929 QLGGRFUUQYQWDD-GFCCVEGCSA-N 376.478 4.023 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)O[C@@H]1c2cc(Cl)ccc2CC1(C)C 95452195 ZCIFZQJQKZTXBF-LJQANCHMSA-N 398.894 4.194 0 40 GIAB COc1ccc2cccc(NC(=O)Cc3csc(-c4ccc(C)o4)n3)c2n1 95454156 JBYLSJTVDJBFAS-UHFFFAOYSA-N 379.441 4.450 0 40 GIAB COC(=O)CSc1nc(NC(=O)c2ccc(C)cc2)c(-c2ccccc2)o1 98086554 VLUUWLKIEDEFBL-UHFFFAOYSA-N 382.441 4.167 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2ccc(Cl)cc21 100485759 PRWPSQBGJDJODW-NRFANRHFSA-N 394.858 4.096 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CCS[C@@H](c2ccccc2F)CC1 219100588 NKVOOIRTJQJSLJ-LJQANCHMSA-N 383.444 4.253 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCS[C@H](c2cc(F)ccc2F)CC1 219310208 SCBVIJLCXKRZGB-IBGZPJMESA-N 388.439 4.355 0 40 GIAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222577106 URJXNLZKVXVIKL-JECHBYEQSA-N 389.908 4.429 0 40 GIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccccc1Cl 222911955 OYCOGWONPZOUSA-HNNXBMFYSA-N 390.886 4.169 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(C)=O 223118037 FNYIMMZYUPXTCD-OAQYLSRUSA-N 386.923 4.216 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1 223408017 FFXMFWGJIUPBFM-OALUTQOASA-N 381.526 4.324 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(N3C[C@@H](C)C[C@@H](C)C3)nc2)cc1 223926869 KEIAPTMPMPXHAE-IYBDPMFKSA-N 384.549 4.059 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224146517 ATWSQFMVMBLPQA-HXUWFJFHSA-N 380.532 4.117 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccccc1 224291779 WORNQEJESWAANM-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225131160 OCRBZSUMWUBROU-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccccc1)[C@H]2NC(=O)c1ccccc1 245240713 RVXBNSBZNVTNRD-XHOYROJHSA-N 376.500 4.040 0 40 GIAB CCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 408598220 YCQQACAGOOVYTB-UHFFFAOYSA-N 393.936 4.382 0 40 GIAB CC(=O)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408667873 QMUNQGOADCLKAE-LBPRGKRZSA-N 392.238 4.155 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)ccc3C)C(=O)[C@H]2C1 408680982 ISKMFEZFCGQTTD-HKUYNNGSSA-N 388.467 4.401 0 40 GIAB COc1cc(C)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1C(C)C 409085496 DAXWYEMTEURBQC-RQZCQDPDSA-N 391.489 4.115 0 40 GIAB CCOc1ccc(Br)cc1/C=C1\NC(=O)N(C2CCCCC2)C1=O 409088900 HMXQUNAWGRRWHR-PTNGSMBKSA-N 393.281 4.073 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(C)c1C 409236412 FXZSUFFRHTWJHP-UHFFFAOYSA-N 398.528 4.101 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)c1 409300726 AMUWPCCEHBBECM-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(C(F)(F)F)nc1)c1csc2ccccc12 575619442 FHHMCCPXWQOFAA-HNNXBMFYSA-N 393.434 4.348 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(-n2cccn2)c(Cl)c1 589732788 KFOISIXUMBMZKM-UHFFFAOYSA-N 379.851 4.371 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N2C[C@@H](C)[C@@](C)(CO)C2)c1C 666456281 FLQMVUKPRVNMST-WAIKUNEKSA-N 398.503 4.065 0 40 GIAB CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(C(=O)O)on1 685945011 OCNRUROFSGWIDT-UHFFFAOYSA-N 392.411 4.147 0 40 GIAB CC(C)c1cc(-c2nn3c(CSCCc4ccccc4)nnc3s2)n[nH]1 1501040012 WLPKWHQBKNCKSL-UHFFFAOYSA-N 384.534 4.175 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)NC[C@@H](O)c2cccc3ccccc23)s1 1664980204 HEOILSGSJPWFLZ-QGZVFWFLSA-N 389.542 4.211 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cc(F)cc(Cl)c2)nn1 1775976242 WQEBSDFGRGTUBA-SJPCQFCGSA-N 390.890 4.376 0 40 GIAB COc1ccc(NC(=O)c2cc(Br)ccc2Br)cc1 682368 SBVPBHOOBNVKDE-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(O)cc1 907352 ZUUJAKOHFVPZEJ-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB CCN(C(=O)c1cccc(OC)c1OC)c1nnc(-c2cccc(C)c2)s1 1345404 SFBUKZTUIWVKGT-UHFFFAOYSA-N 383.473 4.197 0 40 GIAB COc1cccc(Cn2cccc(NC(=O)Nc3ccc(SC)cc3)c2=O)c1 1354197 TUSZEXHFLQYTGC-UHFFFAOYSA-N 395.484 4.271 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)n1 1431309 MHSXRXHVBSXHNE-UHFFFAOYSA-N 395.362 4.201 0 40 GIAB Cn1nc(SCC(=O)n2c3c(c4ccccc42)CCCC3)sc1=S 2221386 GNYGJNVCBNFKJF-UHFFFAOYSA-N 375.544 4.477 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@@H](C)C2 2592630 PEWGQHWFXAFJDV-LLVKDONJSA-N 393.892 4.330 0 40 GIAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccccc1 2635882 KDDHIANPFLSMEU-UHFFFAOYSA-N 396.270 4.012 0 40 GIAB Cc1c(Cl)cccc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 2637727 OLLJQWOWTWTCTN-UHFFFAOYSA-N 379.165 4.121 0 40 GIAB C[C@@H](Sc1ncnc2sc3c(c12)CCC3)C(=O)Nc1ccc(Cl)cn1 3436625 CBZQHQLWZFCONV-SECBINFHSA-N 390.921 4.348 0 40 GIAB COc1ccc(CNC(=O)CSc2cccc(C(F)(F)F)c2)cc1OC 3473827 FTWVSEDBVMNNRC-UHFFFAOYSA-N 385.407 4.131 0 40 GIAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccccc1Cl 3586203 XUBIQCZEADDOOG-UHFFFAOYSA-N 397.700 4.182 0 40 GIAB COc1ccc(CNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)cc1OC 4029806 MBXTZFOKNHDGBZ-OCLXHKASSA-N 399.531 4.108 0 40 GIAB biogenic Cc1[nH]c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc1Cc1ccccc1 4485571 DVCKYAZDIOKMSL-CQSZACIVSA-N 395.484 4.157 0 40 GIAB C[C@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)C(N)=O 4801590 FERSHHHJFCGVJG-JTQLQIEISA-N 388.290 4.025 0 40 GIAB COc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 5147305 YRNOZEJXOIZTPL-UHFFFAOYSA-N 381.432 4.392 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5332810 OSJNPCJLDZUNFM-SUMWQHHRSA-N 388.512 4.206 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(C)cc1 5477707 UKDPYNFIWQTFCZ-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 5715001 KBOXUWFMJQJGIK-LJQANCHMSA-N 386.517 4.201 0 40 GIAB CC(C)N(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccccc1 6066275 DQMYALPWDJLPOC-PKNBQFBNSA-N 392.249 4.040 0 40 GIAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@@H](C)CC)cc1 6073299 SNZRELUPWSLKPL-SJCJKPOMSA-N 375.494 4.360 0 40 GIAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1C 6332651 OUJDQXFSKLAPGN-UHFFFAOYSA-N 397.953 4.016 0 40 GIAB CN(C)C(=O)[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 6843998 PUFPQHUHTDNEET-GOSISDBHSA-N 378.501 4.066 0 40 GIAB O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc(Oc2ccccc2)cc1 6889849 WQEQWTIHVDHJSI-OAQYLSRUSA-N 390.439 4.051 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C(=O)N2CCCC2)c2ccccc2)c(C)c1 6980817 OWACRTHFLXNTFH-FQEVSTJZSA-N 392.528 4.340 0 40 GIAB CC(C)COc1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1 7294825 WQHGADYJBKMLEW-UHFFFAOYSA-N 393.386 4.118 0 40 GIAB CCOc1ccccc1CCC(=O)N(C)CC(=O)Nc1c(C)cc(C)cc1C 7313046 VEVZUZXETDTOML-UHFFFAOYSA-N 382.504 4.040 0 40 GIAB CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 7496783 PBXSZEPENZWQEQ-MDWZMJQESA-N 391.515 4.033 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1cc2ccccc2o1 7551332 ZXQSZAKZHIKPEW-LBPRGKRZSA-N 382.489 4.206 0 40 GIAB Cc1ccc(CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cs2)cc1 8936906 UWQBBCFOMUPKBM-UHFFFAOYSA-N 397.525 4.024 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1 9040013 SUKINAWIINPQJM-LBPRGKRZSA-N 395.356 4.019 0 40 GIAB O=C(NC1CCCCCC1)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 9577036 YIKRVFMVIARREH-LJQANCHMSA-N 395.547 4.178 0 40 GIAB CC(C)N(C(=O)COC(=O)c1ccccn1)c1ccc(Nc2ccccc2)cc1 11027093 MZONFPWLIBZHSZ-UHFFFAOYSA-N 389.455 4.424 0 40 GIAB CC(C)c1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1 11869461 LNLRKLUWAZAVMW-UHFFFAOYSA-N 395.528 4.489 0 40 GIAB Cc1cccc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)c1C 11914899 OBJNOSNUARJWPH-UHFFFAOYSA-N 381.432 4.158 0 40 GIAB CCC[C@H](NC(=O)c1c(C)oc2ccc(O)cc12)c1ccc2c(c1)OCCO2 12205378 VXHAENBDACBYFC-KRWDZBQOSA-N 381.428 4.489 0 40 GIAB CCCC(=O)N1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1 12242079 GZGWZNQHLDCONG-UHFFFAOYSA-N 382.430 4.378 0 40 GIAB COc1ccc2nc(NC(=O)C3=C(c4ccccc4)SCCO3)sc2c1 12407562 DFPCCWNIVVIKPI-UHFFFAOYSA-N 384.482 4.376 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1)C1CC1 12733387 YEAJEEOWJNHJHP-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1 12753082 KXZZYPQDOBLUMU-UHFFFAOYSA-N 395.459 4.414 0 40 GIAB CC(C)c1ccc(-c2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)cs2)cc1 12774051 VVVCCQNXQIUZKM-UHFFFAOYSA-N 390.472 4.162 0 40 GIAB CCOc1ccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1OCC 12778163 BJEJOXHVIYBWFG-MRXNPFEDSA-N 382.460 4.014 0 40 GIAB CCc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12977704 YHZLDKXEYKPKKR-ZNKOEICNSA-N 380.532 4.395 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14022868 IRBALOQNDATZSE-OAQYLSRUSA-N 392.455 4.314 0 40 GIAB O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14269690 CCIYCEHJBFEZAZ-UHFFFAOYSA-N 396.453 4.397 0 40 GIAB O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc2c(c1)OCO2 18235228 BMSYFFYIYZDQIN-UHFFFAOYSA-N 382.319 4.176 0 40 GIAB COc1c(C)cccc1CN[C@@H](Cc1cc(=O)[nH]c(C)n1)c1ccc(Cl)cc1 19236020 WUXMCOYAKZZKNT-FQEVSTJZSA-N 397.906 4.122 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1cc(F)ccc1F 19238572 UUALHEOAASEDKX-UHFFFAOYSA-N 380.504 4.059 0 40 GIAB Cc1ccc(NC(=O)COCc2nc3ccc(C)cc3[nH]2)c(-c2cc(C)n[nH]2)c1 19662354 VFLIIKKUESTPBE-UHFFFAOYSA-N 389.459 4.034 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cccc(OC)c1 20456509 GYTNGTRHARALNX-YWZLYKJASA-N 384.476 4.020 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)c(OC)c1 20633035 RSZUQYAGEXEYGK-INIZCTEOSA-N 376.456 4.419 0 40 GIAB Cc1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)c(C)c1 20744537 HCNJEYISTRYHOZ-NRFANRHFSA-N 397.906 4.386 0 40 GIAB O=C(Cn1c(SCCOc2ccccc2)nc2ccccc21)NC1CCCC1 21659926 QSIRKCYMMNKMFQ-UHFFFAOYSA-N 395.528 4.266 0 40 GIAB O=S(=O)(N[C@@H]1CCOc2ccccc21)c1cc(C(F)(F)F)ccc1Cl 24977146 KLWZGRDVNVGRCY-CYBMUJFWSA-N 391.798 4.161 0 40 GIAB CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 28042389 TWJPBVFFCNEPQI-UHFFFAOYSA-N 379.787 4.059 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc(Cl)cc1Cl 28188570 OMDRHYNQRBTEPX-UHFFFAOYSA-N 398.271 4.142 0 40 GIAB O=C(NCc1ccc(-c2nc3cnccc3o2)cc1)c1ccc(Br)o1 32090136 XKYZATTVODBEFQ-UHFFFAOYSA-N 398.216 4.175 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3c(Cl)cccc32)c1 32094247 SZNUSVOYWYAWBJ-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)[C@H]1C[C@@H]1c1ccccc1 32609901 VYCVGVMSJZVOIO-SJORKVTESA-N 385.826 4.454 0 40 GIAB Cc1cc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c2c(C)noc2n1 32869385 UVPOVNKAEOYZOH-ZDUSSCGKSA-N 377.400 4.058 0 40 GIAB Cc1nc(C2(NC(=O)c3ccc(OCc4cscn4)cc3)CCCCC2)no1 32876195 PNALMTRBKZRWIP-UHFFFAOYSA-N 398.488 4.003 0 40 GIAB CSc1cccc(NC(=O)c2cc(=O)c(OCc3ccccc3F)co2)c1 36358583 ZMZFRDRMADBZLX-UHFFFAOYSA-N 385.416 4.332 0 40 GIAB O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)Nc1ccccc1C(F)(F)F 36698039 FHYUKYBFWDWGBH-UHFFFAOYSA-N 390.317 4.270 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1O 38205004 YAIPSZJHPPKLMW-APSNUPSMSA-N 393.823 4.430 0 40 GIAB O=C(CSCc1cccc(Cl)c1)N1CCN(c2ccccc2F)CC1 44817701 QFMNZNQTIZCIMG-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NC4CCCC4)C3)nn2)cc1C 48990652 VIKGKOHEHFZDIK-IBGZPJMESA-N 378.520 4.036 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(OC)c(OC)c1 49005521 VRRDUKOUBQQISB-UHFFFAOYSA-N 394.475 4.181 0 40 GIAB C[C@@H]1CCc2sc(C(=O)N3CCC[C@@H]3c3nnc4n3CCCCC4)cc2C1 54551986 SOYFDBXFZFVBGI-GDBMZVCRSA-N 384.549 4.168 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)NCC3(c4ccccc4C)CCOCC3)c2)cs1 55760825 ZIOSMILGTMKTIJ-UHFFFAOYSA-N 395.528 4.233 0 40 GIAB O=C1OCCN1c1ccc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)cc1 56766941 CWARIWFUDYBRDG-LJQANCHMSA-N 380.448 4.187 0 40 GIAB Cc1[nH]c2ccccc2c1C1CCN(C(=O)NCCc2ccc(O)cc2)CC1 58171815 CVABPKLAGJHMBA-UHFFFAOYSA-N 377.488 4.314 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)NCc1ccc(CN(C)C(C)C)cc1 59987178 SHVQINUWHKOEQQ-UHFFFAOYSA-N 377.488 4.420 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(Oc3cccc4[nH]ccc34)nc2)cc1 72401721 KYTKDWCDXSKQBN-UHFFFAOYSA-N 389.411 4.381 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(Cc3ccccc3)c3ccccc3)nn2)n1 77197126 HISSCXYUMZSCNQ-UHFFFAOYSA-N 383.455 4.126 0 40 GIAB Cc1nnc([C@@H](C)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1 95352104 AIFBWKOFTPKQSS-OAHLLOKOSA-N 398.457 4.124 0 40 GIAB COc1cccc(OC)c1OC[C@@H](O)CN[C@H](c1ccccc1)C1CCCCC1 95376660 KQCFTNQIPPTXNK-NZQKXSOJSA-N 399.531 4.355 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1nccc(C(F)(F)F)n1 95444470 CSESQFYGEFZBMR-UHFFFAOYSA-N 398.797 4.454 0 40 GIAB Cc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)o1 96114005 DCWGFJGUWJPTBT-WIYYLYMNSA-N 387.391 4.226 0 40 GIAB biogenic CCNc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)c(=O)oc2ccccc12 101095455 XGSBQEUKRMPHQQ-UHFFFAOYSA-N 386.473 4.149 0 40 GIAB Cc1cccc(C)c1OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 102625585 LLURHKPHZXDHHP-JSNMRZPZSA-N 391.467 4.448 0 40 GIAB CCCn1nc(C)cc1-c1nn2c(-c3cc(Cl)ccc3F)nnc2s1 103363690 VYFBEIGTIDNTHA-UHFFFAOYSA-N 376.848 4.227 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c1 170583802 ZXBUHVGLHIIOMR-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB O=C1O[C@]2(CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c2ccccc21 206770517 MLIDJIIRYPKNDT-IBGZPJMESA-N 390.361 4.399 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 219237757 JNUPAPYDKZPHKK-QUCCMNQESA-N 380.532 4.424 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219319435 IWIGMXYDMQHVIH-IBGZPJMESA-N 379.460 4.169 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222663342 GGJYCTMNLHCDKA-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCc1ccc(OC)c(OC)c1 223010612 GALMOZDUJHNDFY-SFHVURJKSA-N 391.895 4.182 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCc1ccccc1 223136556 VQKOPZWBXBUFAQ-NRFANRHFSA-N 380.532 4.341 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1cccc(CN2CCCC2)c1 224624110 VMDUHJKJYVYXEY-FQEVSTJZSA-N 386.923 4.410 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2=CCCCC2)cc1 225102736 HCJMTBLRLLHSAB-ZHZULCJRSA-N 396.512 4.144 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCCC1 225849589 KQXWZCDQOMZGPP-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB COCCN(Cc1cc(C)n(C)c1C)C(=O)c1ccc2sc(Cl)nc2c1 225985390 VXGMFPGIXHHXAM-UHFFFAOYSA-N 391.924 4.194 0 40 GIAB O=C(c1cccc(Br)c1)N1CC[C@H](Oc2cccc3cccnc23)C1 238878303 OPQDYYZGASSXSS-KRWDZBQOSA-N 397.272 4.291 0 40 GIAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4c[nH]nc4C)C3)c2)cc1 257230844 GEDWGDSMVXZZBA-GOSISDBHSA-N 390.487 4.117 0 40 GIAB Cc1cc(C)nc(Nc2cncc(C3CCN(CCc4ccccc4)CC3)n2)n1 257298753 RNDVLVUHOHHJST-UHFFFAOYSA-N 388.519 4.049 0 40 GIAB O=C(N1CCC[C@@H](N2CCc3ccccc3C2)C1)C12CC3CC(CC(C3)C1)C2 408604731 DWSJNMYCEHPLMS-HPIWNNMISA-N 378.560 4.252 0 40 GIAB Cc1cccnc1CN1CCC[C@H]1c1csc(NC(=O)c2ccccc2)n1 585268804 XLIXNLSUKWMQOT-IBGZPJMESA-N 378.501 4.436 0 40 GIAB Cc1cccc([C@H]2CC(=O)c3c(nc4c(cnn4-c4cccc(F)c4)c3N)C2)c1 618256172 FLGHXVNGPNRKKE-OAHLLOKOSA-N 386.430 4.363 0 40 GIAB Cc1cccc([C@H](C)Nc2nc(CN(C)C)nc3sc(C(=O)O)c(C)c23)c1 649391297 FFAUKZQIDQBUAO-ZDUSSCGKSA-N 384.505 4.241 0 40 GIAB Cn1ccnc1[C@@H]1CCN(C(=O)NCCc2ccc(C3CCCCC3)cc2)C1 661526045 XHJXMHKMISDHMM-OAQYLSRUSA-N 380.536 4.209 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccccc1 1621628331 HGOGYJDJNYNTAV-DUPRYPCISA-N 385.529 4.465 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)o1)Nc1ccccc1C(F)(F)F 1775965384 CAGZFLVKGWCCOH-CYBMUJFWSA-N 380.322 4.414 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3ncc(F)cc3F)CC[C@@H]2N1c1cccc(F)c1 2037988559 VJQMSFVCKSMJLV-ACJLOTCBSA-N 389.421 4.019 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)c(C)c1 683081 LBTDYXGYUNBXCD-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB Cc1ccc2c(c1)C(C)(C)[C@@]1(/C=C/c3ccc(Br)cc3)NC(=O)CN21 1044423 XEFNYKWEHFAINN-ZJVMWOEPSA-N 397.316 4.395 0 40 GIAB O=C(Nc1nccs1)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085127 FTZBWFSPMTXZTL-DTWKUNHWSA-N 395.695 4.093 0 40 GIAB COc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C(F)(F)F)cc32)c1 1385116 YUGLTJPZKUHVQB-KRWDZBQOSA-N 376.378 4.230 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 1439292 YBVXZXSKYRQSCK-LLVKDONJSA-N 382.769 4.350 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1ccccc1)c1c(C)c(C)c(C)c(C)c1C 1710846 OYTXCXGMLNKVGP-VWLOTQADSA-N 397.559 4.350 0 40 GIAB O=c1cc(-c2cccc(I)c2)nc(-c2cccs2)o1 2301839 RRLYLNMVFBAJDJ-UHFFFAOYSA-N 381.194 4.035 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 2414265 BHKWJVFKKIJCES-CYBMUJFWSA-N 390.443 4.120 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1ccc(Cl)c(Cl)c1 2639982 DDFFQGIZSXCTKX-LJQANCHMSA-N 375.255 4.277 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)c1ccc(F)c(F)c1 2660751 VGZSMPFJWNKJQG-UHFFFAOYSA-N 377.441 4.403 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1ccc(F)cc1 2723644 OUQLTGBLJAPRML-UHFFFAOYSA-N 391.855 4.404 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 3217268 MZWITCDFFDKBCP-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB Cc1ccccc1-n1c(S[C@@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1 3228403 NYFBWKXBQYCWQZ-MRXNPFEDSA-N 385.876 4.304 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(Cl)cn1 3329588 DBBRDJXKFKJSPD-UHFFFAOYSA-N 380.831 4.121 0 40 GIAB C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 3503990 JGAGHTSSOQKGAS-SNVBAGLBSA-N 394.287 4.088 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)cc1C 4517715 SFLXYAPVJVPZGP-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CCCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 4899575 PCOWLSVYNCFHMS-NRFANRHFSA-N 399.487 4.353 0 40 GIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccccc1 5346856 ONVHHAUYTWJESH-QGZVFWFLSA-N 390.420 4.008 0 40 GIAB O=C(CCCOc1cccc(Br)c1)Nc1ccc2c(c1)OCCO2 5556908 KZWIDPHLNUCIEM-UHFFFAOYSA-N 392.249 4.018 0 40 GIAB CCN(CC)c1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3 5557440 KJWSNMASRMHAQM-UHFFFAOYSA-N 385.537 4.191 0 40 GIAB CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@@]1=O 5721984 KVDDCNDTBYRYTC-JDQYAXBFSA-N 398.528 4.220 0 40 GIAB CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C(C)C)cc1 5736992 LAQYYTREVBOBSM-KRWDZBQOSA-N 375.494 4.123 0 40 GIAB C[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 6610098 FTJQFIMQKIYTCJ-MRXNPFEDSA-N 393.483 4.177 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1 6669526 HWFLJWVKEMDBRN-VQHVLOKHSA-N 390.464 4.137 0 40 GIAB C[C@@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)Nc1ccc(Cl)cc1Cl 7637052 BKLOUHZWSDPAKS-LLVKDONJSA-N 392.238 4.340 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2ccccc2c1=O 8195164 SFWXPTLQKRBSFM-UHFFFAOYSA-N 395.528 4.408 0 40 GIAB COc1cc(Br)c(COc2ccccc2NC(C)=O)cc1OC 8240199 KBQYYIRPFXYULK-UHFFFAOYSA-N 380.238 4.004 0 40 GIAB CCC(=O)N1CCCc2cc(NC(=O)c3ccc(Br)cc3)ccc21 8768620 RBDCFIBPXCSBRZ-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB O=C(Nc1nccs1)c1cccc(NC(=O)c2ccc(Br)o2)c1 8909332 CISXTEDSNZFVFC-UHFFFAOYSA-N 392.234 4.003 0 40 GIAB COc1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccc(C)cc2)c(OC)c1 10254507 ARZBKRTZJVYLRN-UHFFFAOYSA-N 382.460 4.265 0 40 GIAB COC(=O)c1cccc(NC(=O)CSCc2ccccc2Br)c1 10295379 GTJJEPISOGIHRK-UHFFFAOYSA-N 394.290 4.108 0 40 GIAB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccccc1I)C2 11326590 XALHTCDIKUGELA-OAHLLOKOSA-N 395.265 4.255 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)c3ccccn3)CC2)nc2ccc(F)cn12 12087479 FYVXDMFVROZMAP-UHFFFAOYSA-N 395.482 4.099 0 40 GIAB COc1ccc(C2(NC(=O)Cn3c(C)nc4ccccc43)CCCCC2)cc1 12115995 LFADQVDHAMJGDD-UHFFFAOYSA-N 377.488 4.329 0 40 GIAB Cc1ccc(-n2c(C)nnc2SC[C@H](O)COc2cc(C)ccc2C)cc1 12511537 BQKLUESRJZKJAH-LJQANCHMSA-N 383.517 4.033 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 12517092 GTCXFXVGRMJUOJ-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB O=c1cc(CSc2nccn2C2CC2)c2ccc(Br)cc2o1 12646876 DGMWOLCTKUOHRL-UHFFFAOYSA-N 377.263 4.379 0 40 GIAB O=C(CCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Cl)c1 12800748 OCYXPBGAIQXCHW-UHFFFAOYSA-N 386.860 4.031 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCCN(C(C)C)C(C)C)c12 12861859 RGBWEHVRXDTUQU-UHFFFAOYSA-N 380.492 4.047 0 40 GIAB Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)cc1 13213791 KUDIKTOHGKACKN-VXKWHMMOSA-N 397.413 4.025 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)c1C 13849595 DJQDZLFCJYMUGW-INIZCTEOSA-N 396.516 4.303 0 40 GIAB Cc1ccc([C@H](O)c2cc3c(cc2NC(=O)Cc2ccccc2)OCCO3)cc1 13946027 OASIVVRXHVQIFW-DEOSSOPVSA-N 389.451 4.029 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 13990911 QEUHFRYEDNVZHP-NTCAYCPXSA-N 388.442 4.450 0 40 GIAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1(C)C 14198743 MYCWWQMJQICQQQ-SJLPKXTDSA-N 396.487 4.082 0 40 GIAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(C)cc3)n2C)cc1OC 17155072 XQKFJIZMEKVSSY-DQRAZIAOSA-N 382.485 4.129 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21 18124729 QSXFJDLHADUXJI-HNNXBMFYSA-N 376.485 4.379 0 40 GIAB C[C@@H]1Cc2cc(CC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1 19498077 INJNXKHWKBLGOA-SJLPKXTDSA-N 383.463 4.009 0 40 GIAB COc1ccc(CN2CCCC[C@H]3CN(C(=O)CCc4ccccc4)C[C@H]32)cc1 19555302 NWLDSYHNQMSGPQ-LADGPHEKSA-N 392.543 4.141 0 40 GIAB CC1CCN(c2ccc(C(=O)N(C)Cc3nnc(-c4ccccc4)o3)cc2)CC1 19664221 PEWCQWXUODQRHL-UHFFFAOYSA-N 390.487 4.245 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(C(=O)O)cc2C)c(Br)c1 20144433 HRYRCHFWGDTOLM-UHFFFAOYSA-N 392.249 4.090 0 40 GIAB COc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1 20197206 FBPRLONMUCVTOT-UHFFFAOYSA-N 396.253 4.468 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccc(C(=O)O)cc1 20725814 HYWSBKJQJJYICG-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB Cc1noc(C)c1CC(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 21493643 JVQWADVGLUGPPD-JOCHJYFZSA-N 397.402 4.324 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 22681579 YQRIBDBCGZMQMW-MRXNPFEDSA-N 375.538 4.371 0 40 GIAB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1 23691195 NEYLWXHSTYICIS-UHFFFAOYSA-N 398.440 4.411 0 40 GIAB C[C@H](NCc1ccc(-c2nc3ccccc3s2)o1)[C@H](O)c1ccc(O)cc1 23935785 QTHMKDAEOJUAAD-RBZFPXEDSA-N 380.469 4.474 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1ccc2ccccc2c1 25199169 UHJGCOGSFDZMHU-UHFFFAOYSA-N 399.878 4.450 0 40 GIAB O=C(Nc1ccccc1Br)c1cc(=O)c2cc(Cl)ccc2o1 27664632 UKPKLFNNIAOKKW-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc2nc(NC(=O)c3cccc(Cn4nc(C)cc4C)c3)sc2c1 27970878 VKIFRIHPDSWYKG-UHFFFAOYSA-N 392.484 4.419 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(-c2ccco2)n[nH]1 28490852 MRCVKNCSUMAZBF-UHFFFAOYSA-N 375.413 4.298 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)N(C)Cc1ccc(Br)s1 29157967 RDRNGFLHIAOCKX-GFCCVEGCSA-N 397.338 4.368 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Oc1ccccc1 32666170 ABYGSMBPGWORHF-UHFFFAOYSA-N 377.396 4.442 0 40 GIAB O[C@@H](CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 32750937 BIGOQJAJPKNPGW-HOTGVXAUSA-N 387.530 4.011 0 40 GIAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 32760892 BSNFJDBRTOTBTQ-YLJYHZDGSA-N 396.556 4.428 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccc(-n4ccnc4)nc3)n2c1 32902085 UAIUQPGOMBBSQF-UHFFFAOYSA-N 394.438 4.143 0 40 GIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c1 32911054 WVXYXUWBSVICFI-ZDUSSCGKSA-N 382.441 4.008 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccc(OC)cc2)C3)cc1 35289835 XOWDABRQDALNQB-SEJPIABJSA-N 394.515 4.019 0 40 GIAB CCc1ccc(NC(=O)C2CCN(c3nc4ccccc4nc3OC)CC2)cc1 35462441 DNZGMYYCDRDQHD-UHFFFAOYSA-N 390.487 4.056 0 40 GIAB O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)N=C(O)CS2 36354201 VIUVDLYLJNGLNY-UHFFFAOYSA-N 389.285 4.488 0 40 GIAB Cc1cnc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)cn1 36829642 NFGAGSASDLXCCK-UHFFFAOYSA-N 376.485 4.208 0 40 GIAB Cc1cc(NC(=O)c2n[nH]nc2Nc2ccc(F)cc2)ccc1Br 38487153 UEDFSUKGYAVWFG-UHFFFAOYSA-N 390.216 4.011 0 40 GIAB O=C(Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1)NCc1cccs1 38678432 WEEAHOSDCCIQRI-UHFFFAOYSA-N 386.423 4.138 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1C 38858234 WPDKWRDFVACFTC-UHFFFAOYSA-N 380.488 4.266 0 40 GIAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1 40059991 MROWKXRNYALGBN-KSFYIVLOSA-N 378.472 4.104 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1Cl 40128169 WAUIDJZIPMVCOI-UHFFFAOYSA-N 389.864 4.440 0 40 GIAB Cc1nc2nc3ccn([C@@H]4CCCC[C@@H]4C)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398547 OMNAQROCNLFTHF-SCLBCKFNSA-N 391.450 4.305 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCC(C)C 44946007 XKXQUEFGCIVTAT-NRFANRHFSA-N 382.504 4.485 0 40 GIAB COc1ccc(NC(=O)NC2CCCCC2)cc1OCc1cn2ccccc2n1 48354613 XNGWHOXVTZJLMD-UHFFFAOYSA-N 394.475 4.376 0 40 GIAB Cc1ccccc1C(=O)N[C@H](C(=O)N1CC(C)(C)[C@H]1c1ccccc1)C(C)C 48374651 UIRJXLLHWJHECO-LEWJYISDSA-N 378.516 4.359 0 40 GIAB Cc1cc2occ(CC(=O)N[C@H](C)c3nnc4ccccn34)c2cc1C(C)C 52769246 NFVOYANNVDQTFV-OAHLLOKOSA-N 376.460 4.327 0 40 GIAB O[C@H](COc1ccccc1)CSc1nc2c(n1-c1ccccc1)CCCC2 57994735 QWDQTERWXMDRMC-GOSISDBHSA-N 380.513 4.283 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccccc1Br 58081233 NWKQELZSAAZFKJ-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB COc1ccc(CC(=O)N(C)c2ccc(Br)cc2Cl)cc1OC 58195699 OLISXXYCVQWGFT-UHFFFAOYSA-N 398.684 4.325 0 40 GIAB Fc1ccc(-c2nn(-c3ccccc3)cc2CNCc2nnc3ccccn23)cc1 58441052 CYABHDIBQIZBJP-UHFFFAOYSA-N 398.445 4.011 0 40 GIAB Cc1sc2nc(SCc3nnc(Cc4ccccc4)o3)nc(N)c2c1C 64313974 RQBWQJXPKXWBFB-UHFFFAOYSA-N 383.502 4.156 0 40 GIAB COc1ccc(CCCNC(=O)COc2ccccc2C(C)(C)C)cc1OC 65090705 DWAJIYWDAHSZTN-UHFFFAOYSA-N 385.504 4.129 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1nnc2ccccn12 72230632 GKSQKEHTMCRSSE-QGZVFWFLSA-N 377.275 4.092 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)N(Cc1ccccc1)C1CCCCC1 72274843 KXOOXXRIALZGTE-UHFFFAOYSA-N 394.519 4.285 0 40 GIAB CCCN1CCC(NC(=O)Nc2cccc(-c3nc4ccccc4n3C)c2)CC1 72309750 KFIFHWLDOIRHJP-UHFFFAOYSA-N 391.519 4.236 0 40 GIAB c1ccc2c(c1)ncn2Cc1nnc2sc(C34CC5CC(CC(C5)C3)C4)nn12 80346511 REYRKEVGOIUYLQ-UHFFFAOYSA-N 390.516 4.052 0 40 GIAB CN1CCC(Nc2ccccc2NC(=O)CCC(=O)c2ccc(Cl)cc2)CC1 83877672 NMTXIMCSDSEHCP-UHFFFAOYSA-N 399.922 4.448 0 40 GIAB O=C(Nc1cccc(-c2nnco2)c1)NC1(c2ccc(Br)cc2)CC1 89780548 BWYPWXYROIFJMS-UHFFFAOYSA-N 399.248 4.310 0 40 GIAB COc1ccc(C(=O)N(C)C)cc1NCc1cnoc1-c1ccc(Cl)s1 95972084 PIZRLNVSQYQWRB-UHFFFAOYSA-N 391.880 4.379 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N(C)C)c2ccccc2O3)s1 96053156 LFFIFESIRNWHAP-GOSISDBHSA-N 398.572 4.436 0 40 GIAB COc1cc(C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)cc(OC)c1OC 96232679 NHZQNJOZKHPRKI-QGZVFWFLSA-N 380.444 4.001 0 40 GIAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(C)C2=O 98087111 OETRUBFFFNEUOT-UHFFFAOYSA-N 376.437 4.175 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100117000 VYQHZWLNARXZGY-YRYNYABESA-N 395.547 4.059 0 40 GIAB Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 102619116 OJVSCPAUXSSXCX-CDHQVMDDSA-N 377.440 4.140 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 103505663 AMAMFJGDDBLJRY-UOVPBQLFSA-N 384.549 4.247 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2ccco2)s1)c1cc(-c2ccccc2)on1 206684578 NRJTYAOHBORRGD-IBGZPJMESA-N 380.425 4.008 0 40 GIAB COC1CCN(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)CC1 206766342 OWPBEJGGCKPCLC-UHFFFAOYSA-N 386.323 4.101 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219380574 IQYKHEUPRARMFB-GOSISDBHSA-N 379.460 4.136 0 40 GIAB CC(C)Oc1cccc(CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1 219680378 BKEXAOUZKKDQMH-CQSZACIVSA-N 392.293 4.320 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 222397026 JWLJIOPKRYLDMT-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223311997 HCYWEECQXHSCFY-KNQAVFIVSA-N 380.532 4.341 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1OC 223734544 OSEPMCCXQGARQS-QGZVFWFLSA-N 397.515 4.099 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccccc2)CC1 223793039 WKOJCKBVJPXXGF-UHFFFAOYSA-N 380.532 4.217 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(C)C 224111455 PBUAUQRZCXELTB-UHFFFAOYSA-N 391.533 4.101 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224161446 AZLSFZGMPSOMRX-NRFANRHFSA-N 394.559 4.426 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224271230 NCHVRYJMNUZYIE-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224300424 VTLQPCTUHWBSOI-LJQANCHMSA-N 398.522 4.256 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224660953 MSZDARIPSIYAOF-LJQANCHMSA-N 380.532 4.125 0 40 GIAB O=S(=O)(NCc1cncc(-c2cccs2)c1)c1ccc2c(c1)CCCC2 225668804 WVRPLOJALGBBJA-UHFFFAOYSA-N 384.526 4.167 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(Cc4c[nH]cn4)CC3)CO[C@H]21 257203602 AQVJQSYAHALEGK-PZJWPPBQSA-N 381.520 4.249 0 40 GIAB Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCCN(CCN3CCCC3=O)C2)n1 257208099 BKTIAXAUVAIAEP-SFHVURJKSA-N 396.510 4.075 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(N)=O)CC1 257233409 GPDUDQWIEMFXAQ-UHFFFAOYSA-N 384.545 4.098 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257274045 NJIRTHCKJYAKJD-LJQANCHMSA-N 396.878 4.385 0 40 GIAB Cc1noc(C)c1-c1cncc([C@H]2CCCN2C(=O)CCc2ccccc2)n1 257294958 QWKLYVVUEGLFFA-HXUWFJFHSA-N 376.460 4.045 0 40 GIAB Cc1noc(C)c1-c1nccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 257318739 VPEKCYHBOQYEJB-IBGZPJMESA-N 376.460 4.045 0 40 GIAB OCc1cc(Br)cc(Br)c1OCc1cccc(F)c1 311792188 CCCNHHRPSKILDN-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB COc1ccc(CCC(=O)NC[C@@H](O)c2ccc(-c3ccsc3)cc2)cc1 575611451 VHZDZJONFDPUHD-OAQYLSRUSA-N 381.497 4.206 0 40 GIAB Cn1cc(-c2ccc(CNC(=O)CCc3c(Cl)cccc3Cl)cn2)cn1 575616270 KOOZPAGUANNUFK-UHFFFAOYSA-N 389.286 4.038 0 40 GIAB O=C(N1CC[C@H](c2ccncc2)C1)C1(c2cccc(OC(F)(F)F)c2)CCC1 655086670 JVSBHKSAHFWNMC-INIZCTEOSA-N 390.405 4.418 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ccc3c(c2)OCO3)CN1c1cccc(F)c1 1615157920 ORHQXSMAZSYBBN-QHCPKHFHSA-N 396.462 4.218 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](COc2ccncc2)C1 1775971577 QPMQXPQQQXJCTE-AWEZNQCLSA-N 375.856 4.067 0 40 GIAB CCC1=NN(C(=O)c2ccccc2C)[C@](O)(c2ccc(Br)cc2)C1 715025 ZKQVPHPIEMTOSX-LJQANCHMSA-N 387.277 4.215 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)OC(C)C)n1Cc1ccccc1 904601 ZCPWDBLBRRKEFS-UHFFFAOYSA-N 397.500 4.046 0 40 GIAB Cc1nn(Cc2cccc(C(=O)Nc3nccs3)c2)c(C)c1Br 998092 NNPODGJRFLGGCF-UHFFFAOYSA-N 391.294 4.020 0 40 GIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cccs1 2363958 FIGYCHMLCVTJGW-UHFFFAOYSA-N 393.262 4.421 0 40 GIAB O=C(COC(=O)CCSc1ccccc1Cl)NCCCc1ccccc1 3248365 FEXQGCKWGXIKDJ-UHFFFAOYSA-N 391.920 4.114 0 40 GIAB O=C(COC(=O)Cc1cccs1)Nc1ccc(Cl)c(C(F)(F)F)c1 3263391 KKHBTUBNZUZUTQ-UHFFFAOYSA-N 377.771 4.145 0 40 GIAB Clc1ccccc1OCCSc1nnc(-c2ccc3c(c2)OCO3)o1 3351307 RXODDTJCXOMQIF-UHFFFAOYSA-N 376.821 4.290 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)o2)cc1 3458830 JPBMQGDDWKYFCY-GOSISDBHSA-N 395.484 4.031 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC1CCCC1 3483938 VMRYTOBEHRMQKO-UHFFFAOYSA-N 378.501 4.085 0 40 GIAB COc1ccc(NC(=O)COc2c(C)cc(Br)cc2Cl)cc1 3606084 VGCVPLXMGKCIBN-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB O=C(CN1C(=O)C[C@@H](c2ccco2)Sc2ccccc21)NC1CCCCC1 4162847 KPUXOYHCGKPDJX-IBGZPJMESA-N 384.501 4.299 0 40 GIAB COCCN(C(=O)c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1 4169367 HDYBOFOZUPOQKM-UHFFFAOYSA-N 382.485 4.420 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)C(C)(C)C)c2ncnn21 4816917 AEOSXRLOISGWFB-MOPGFXCFSA-N 390.487 4.400 0 40 GIAB Cc1cccc(-c2cc3nc4c(c(NCC(C)(C)CN(C)C)n3n2)CCC4)c1 4980258 XRIYJJJJGFHBFG-UHFFFAOYSA-N 377.536 4.193 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2)cc1 5474250 RKWBWOYWNZRBHY-SFHVURJKSA-N 378.501 4.236 0 40 GIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 5866812 GTMQMPIHUCZIAF-UHFFFAOYSA-N 394.905 4.057 0 40 GIAB Cc1sc2nc([C@H](C)OC(=O)c3csc4c3CCCC4)[nH]c(=O)c2c1C 5901230 ABAHUYZQWBDRDI-JTQLQIEISA-N 388.514 4.460 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)COc1ccccc1C(C)C 6653778 LSEMAHOERNYHLJ-UHFFFAOYSA-N 383.488 4.496 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)NC1CCCCCC1 6778575 GNEUGSGFDVLCBV-KRWDZBQOSA-N 395.341 4.043 0 40 GIAB CCOC(=O)c1c(COC(=O)/C=C/c2ccc(C)o2)nc2ccccc2c1C 7006749 TZPIIDWYOSRSJV-VAWYXSNFSA-N 379.412 4.378 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)[C@H]1COc2ccccc2O1 7793038 MMILXUMMYZKCBX-LJQANCHMSA-N 378.453 4.077 0 40 GIAB CCOC(=O)[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1 7976757 MSVBSJSLJAUKHD-SFHVURJKSA-N 390.468 4.212 0 40 GIAB CCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 8014974 UVXLRGKDSOHYSZ-UHFFFAOYSA-N 389.864 4.124 0 40 GIAB COc1cc(C(=O)NCc2ccccc2)cc(OC)c1OCc1ccccc1 8112856 ZXBSBLQTRUDPON-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cncn3-c3ccc(F)cc3)s2)cs1 8135781 YPXYZBGVWZCWIY-UHFFFAOYSA-N 398.488 4.435 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 8480161 BVRAGFCFVRBQHZ-KRWDZBQOSA-N 384.476 4.020 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)no1 8725951 MTGINMWAAAMTRD-UHFFFAOYSA-N 392.459 4.200 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3)cs2)cc1 8852858 HTGCFQZCAZYBEL-UHFFFAOYSA-N 397.525 4.364 0 40 GIAB O=C(NC[C@H](c1ccsc1)N1CCCCCC1)c1cc2ccccc2oc1=O 8863104 HXCJTVCNXGHPGK-LJQANCHMSA-N 396.512 4.202 0 40 GIAB C[C@@H](NC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1ccc(-n2ccnc2)cc1 9596698 OXQWZENEMVGBIJ-QGZVFWFLSA-N 397.482 4.426 0 40 GIAB Cc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N2CCOCC2)cc1 9707462 MGCPSTZIYADROA-XDOYNYLZSA-N 385.920 4.379 0 40 GIAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2nc(C)c(Br)c2C)c1 9970628 VVLWHHVRHWWCCW-OAHLLOKOSA-N 381.314 4.134 0 40 GIAB Cc1ccccc1Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2ccccc21 10156742 OHNPUQDJDQHLIT-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N3CCSc4ccccc43)n2C)cc1 10264485 WJQXUVHEJWEWBP-UHFFFAOYSA-N 396.541 4.022 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)NCCCc1ccccc1 11835186 VVTTVVOLHRSBQM-UHFFFAOYSA-N 399.541 4.139 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3ccccc3F)cc2N1 12181404 GSEURTYBVCFJFY-HFBAOOFYSA-N 396.388 4.307 0 40 GIAB COc1cccc(-c2nc(C(=O)Oc3ccc(C(C)=O)cc3)cs2)c1OC 12777547 WRTRITTZEIILRX-UHFFFAOYSA-N 383.425 4.249 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(Cl)c2)c1 12787817 PSHNUXFLYDIHPA-GOSISDBHSA-N 375.852 4.100 0 40 GIAB C[C@H]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)c2ccccc2S1 12982349 MPJQCVYCLTYSMX-KXBFYZLASA-N 396.512 4.335 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2ccccc12 13685474 IQFNVAVRVOZJCI-MRXNPFEDSA-N 376.456 4.386 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 13779908 SRGBWTBSEORGCM-UHFFFAOYSA-N 376.422 4.029 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@H](C)c1ccc(Br)cc1 14137411 GTHNVBXTJQDQFD-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2nccs2)n1 14152820 FSYGUDSMQDKUFH-UHFFFAOYSA-N 376.894 4.293 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cc1 14188797 QHASIZFLLLUMIX-UHFFFAOYSA-N 386.517 4.122 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3CCOc4ccccc43)c12 14808994 SWUMHNNEVIMGFH-LJQANCHMSA-N 398.466 4.197 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(-c3ccccc3OC)no2)c1 15312617 RYEHGOHELLPSCN-GOSISDBHSA-N 395.459 4.100 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnnn3-c3cccc(C)c3C)c[nH]c12 15514198 WZKWCEIFQODUDK-UHFFFAOYSA-N 391.500 4.298 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)cc1Cl 15859049 IFTAXRPTIJLUAH-LLVKDONJSA-N 379.243 4.136 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCCC2)o1 15860449 AXVVXLAIOSPRHW-MRXNPFEDSA-N 385.489 4.262 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 19400486 RDCZZDSXLRNKBC-NZQKXSOJSA-N 392.547 4.240 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)c(Cl)c1 20043823 IDFGVWDBCGCNTQ-UHFFFAOYSA-N 389.860 4.471 0 40 GIAB COc1ccc(CNC(=O)CSCc2ccccc2Br)cc1 20238181 GGUHKPDXDZMQLA-UHFFFAOYSA-N 380.307 4.007 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OC(C)C)SCC(O)=N2 20745903 QFEVQMGUFGHDCT-GOSISDBHSA-N 395.488 4.182 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCC(C)CC1)n2C 20893157 OEKDXASLIVVSJT-UHFFFAOYSA-N 376.504 4.366 0 40 GIAB C[C@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cc2ccccc2o1 22275825 KNMLTJOVCIUNRX-ZDUSSCGKSA-N 378.457 4.334 0 40 GIAB CCOc1ccc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1 27793933 WQPFTOMQOBXMGQ-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)n1cnnn1)c1ccc(-c2ccccc2)cc1 29098736 FPQSTIHMEPHPJB-JPYJTQIMSA-N 397.482 4.001 0 40 GIAB CCN1CCc2nc(NC(=O)c3sc(-c4ccc(C)o4)nc3C)sc2C1 31273764 CAEYAKFSMASDSG-UHFFFAOYSA-N 388.518 4.107 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cc1 31722407 LXJVAKFBBRSEAU-UHFFFAOYSA-N 381.379 4.000 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@@H]3CCc4ccccc43)CCCC2)c1 32857774 QMKCVYZOMINSIN-HXUWFJFHSA-N 397.540 4.194 0 40 GIAB COc1ccccc1NC(=O)N1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1 35291414 CGGJADADCYWPTL-UHFFFAOYSA-N 381.476 4.195 0 40 GIAB COCCN1CCCc2ccc(NC(=O)c3ccccc3Br)cc21 35588055 QXDOCIJLCBIUPJ-UHFFFAOYSA-N 389.293 4.100 0 40 GIAB O=C(CN1CCc2ccccc2C1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 36437844 HOJDCQRMQZIVGS-LJQANCHMSA-N 391.496 4.077 0 40 GIAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 36661085 BXKXZCMHHKTHPL-SFHVURJKSA-N 382.504 4.088 0 40 GIAB COc1ccc(-n2ccnc(NC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1Cl 38487461 HIEAKAVIRNOTMD-UHFFFAOYSA-N 398.850 4.155 0 40 GIAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1ccc(SC(F)(F)F)cc1 40069807 VNLRHYWTTGBDCZ-ABAIWWIYSA-N 394.418 4.306 0 40 GIAB COc1ccc(OC)c(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c1 40140234 WRGIYXVKROJALV-UHFFFAOYSA-N 391.471 4.411 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cccc(F)c3)C2)c1 40143421 ALMGDSGUHCTFAI-PKOBYXMFSA-N 382.479 4.172 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC[C@H](COCc2ccccc2)C1 49031559 XIJHDYAMTFAJSF-IBGZPJMESA-N 376.456 4.411 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N[C@@H](C)c2ccc(F)c(F)c2)c1C 57392024 QDAGJCGCGPQLKF-AAEUAGOBSA-N 378.419 4.008 0 40 GIAB C[C@H](Sc1nnc(NCC(F)(F)F)s1)C(=O)c1c[nH]c2ccccc12 57813697 DTJSVCPPSKACSF-QMMMGPOBSA-N 386.424 4.357 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2SC(=O)N(C)C)c1C 58406294 DLWFUOYJLVKFAS-UHFFFAOYSA-N 392.546 4.495 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1 64477504 POGWUEZETIOOJI-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB CC(C)c1nccc(C2CCN(C(=O)c3ccc4[nH]c(=S)oc4c3)CC2)n1 89893777 MLPGDYPOPXFVJK-UHFFFAOYSA-N 382.489 4.424 0 40 GIAB CN(Cc1ccc(C(=O)O)cc1)C(=O)CCCc1ncc(-c2ccccc2)o1 95350274 GGDJXQWPGNUXJA-UHFFFAOYSA-N 378.428 4.021 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(C(=O)c3cccs3)CC2)c2ccccc21 96052649 LUUGGRVYHYWAEN-QGZVFWFLSA-N 396.556 4.324 0 40 GIAB CC(C)(C)C1=C(C(C)(C)C)[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 101050342 QWJVBFWPNLITRW-XSLAGTTESA-N 391.515 4.101 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@@H]3c3ccncc3)CCCC2)c1 108584391 VSERTLCRTLIAHW-OAQYLSRUSA-N 379.504 4.449 0 40 GIAB CCCOc1ccccc1CCCNC(=O)CCc1ccc(OC)c(OC)c1 219281557 KMXDDUXIPDITKO-UHFFFAOYSA-N 385.504 4.174 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220892835 RUUSZRQYGNGASY-CQSZACIVSA-N 392.484 4.374 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222552627 OAZBOXNLJBVSEM-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(-n2ccnc2)cc1 223342455 NLICXUHNQHONLA-HSZRJFAPSA-N 389.499 4.225 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1C 223463215 JUCPMZUBEWRJKY-CQSZACIVSA-N 394.924 4.128 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224151252 SNLJASOWVAUMBT-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1c(C)cccc1C)S(C)(=O)=O 224652007 JUDXAGAYSHTYAV-IBGZPJMESA-N 396.597 4.182 0 40 GIAB COc1ccc(CSCC(=O)Nc2nnc(SCC(C)C)s2)cc1 225072805 ZNPHEHBJKDYILJ-UHFFFAOYSA-N 383.564 4.167 0 40 GIAB COc1ccc([C@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225466793 ICLMAECXEFXKMZ-INIZCTEOSA-N 397.544 4.369 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 225828377 JFVNYMRFINRZRG-KRWDZBQOSA-N 383.473 4.318 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC(N2CCc3ccccc3C2)CC1 408612405 VTDVOOCJLUBYLR-UHFFFAOYSA-N 399.332 4.112 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408706682 CDDMEEAFWZDYMO-QFIPXVFZSA-N 398.506 4.296 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2C)cc1 409181705 FDSYDOIJDGCDKF-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(Nc1c[nH]nc1-c1ccccc1F)c1cccc(-c2noc(C3CC3)n2)c1 513792684 KNLZHCKTSFISPH-UHFFFAOYSA-N 389.390 4.396 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2nsnc2c1 575619204 IQCZYIYFRMTDBI-UHFFFAOYSA-N 375.457 4.143 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@]3(CCCN3c3ncnc4ccsc34)CC2)o1 585100650 RTTXRURCUHUYIO-NRFANRHFSA-N 396.516 4.258 0 40 GIAB O=C(Nc1ccc2c(c1)C1(CCOCC1)C(=O)N2c1ccsc1)c1cc[nH]c1 585106368 IEKOBEZGCOSHGQ-UHFFFAOYSA-N 393.468 4.055 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NC[C@@H](c3ccco3)c3cccs3)c2O1 585146694 DAWYZCAIWSEIAP-INIZCTEOSA-N 397.496 4.382 0 40 GIAB Cc1oc2c3c(ccc2c(=O)c1-c1ccc(F)cc1)OCN(CCCCCO)C3 585152507 VDUZWYBMIZJHGC-UHFFFAOYSA-N 397.446 4.222 0 40 GIAB CC(C)[C@H](NCc1coc(-c2cc(Cl)cc(Cl)c2)n1)c1nncn1C 625419482 JCPMGIKTOBTHMP-HNNXBMFYSA-N 380.279 4.264 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C)cc1C 1462698721 DSCKYYJVQDDBMJ-UHFFFAOYSA-N 385.279 4.232 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CN2CC=C(c3ccc(Cl)cc3C)CC2)cc1 1620476584 OJUMIMJIYLAGCF-UHFFFAOYSA-N 397.906 4.335 0 40 GIAB Oc1ccc(Br)c(CNCCc2ccccc2OC(F)(F)F)c1 1661914948 KNCRRNWHWZMSLO-UHFFFAOYSA-N 390.199 4.386 0 40 GIAB CC(=O)Nc1cnn([C@H]2CCN(C(=O)N(c3ccccc3)c3ccccc3)C2)c1 1888987349 CJEUBLBHECFGPS-NRFANRHFSA-N 389.459 4.047 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)NCCc4ccccc4)c23)C1 928898 ROIALISWHLXPKM-CQSZACIVSA-N 397.569 4.267 0 40 GIAB CC1(C)c2ccccc2N2CCC(=O)N[C@]21/C=C/c1cccc(Br)c1 1026679 GXLPEZRILPACRN-XMZCSZCVSA-N 397.316 4.476 0 40 GIAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(NC(C)=O)cc2)cc1 1102503 HEDCFQVDALVJJJ-QFIPXVFZSA-N 387.439 4.425 0 40 GIAB CN1C(=O)[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 1236871 ZZDDZLUSSSJRHQ-ZJSXRUAMSA-N 381.435 4.060 0 40 GIAB CCN(CC)C(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 1396464 PXFMQARSVLOSEH-UHFFFAOYSA-N 387.694 4.339 0 40 GIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc(C)cc3)cc2oc1=O 2233184 JMLLWRLSNJVUFD-UHFFFAOYSA-N 386.831 4.358 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 2242523 CGIGMQZBIVNADD-KXBFYZLASA-N 395.842 4.171 0 40 GIAB O=C(C[C@H]1SC(=O)N(c2ccccc2)C1=O)c1ccc(Br)cc1 2707679 IOVMOISGLFTUTQ-OAHLLOKOSA-N 390.258 4.291 0 40 GIAB Cc1ccc(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)c(C)c1 2786429 LSOMZLJANPEJTE-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccccn1)c1ccccc1 3224220 PWYNMVHXZSEHTK-HXUWFJFHSA-N 376.412 4.017 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccc(Cl)cc1Cl 3270356 OMRIEFCJMZEQQX-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2cc(C)c(C)cc2C)C(C)C)c1 3341995 CNEMXIJVQAGWKA-QFIPXVFZSA-N 395.499 4.101 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N(C)Cc3ccccc3)s2)cc1 3469927 ULDKNIMCHVRVSI-UHFFFAOYSA-N 384.530 4.341 0 40 GIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc3c(s2)CCCC3)CC1 3562793 ZGOWIEIGIILTLU-UHFFFAOYSA-N 389.952 4.284 0 40 GIAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(F)cc1)CCCN4CCC3 3852176 ZPOVOKUDMHZLJT-UHFFFAOYSA-N 377.419 4.002 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)ns2)cc1 4167421 KUTFKUBXRJJZHK-UHFFFAOYSA-N 398.513 4.203 0 40 GIAB CN(C)CCCN(C(=O)COc1ccccc1)c1nc(-c2ccccc2)cs1 4188858 UYQZWBFCUUONHD-UHFFFAOYSA-N 395.528 4.174 0 40 GIAB CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 4285927 CHWRTGZOKUALCY-UHFFFAOYSA-N 399.541 4.157 0 40 GIAB CCSc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)c1 4585791 LUAGOFOUNQLLGQ-UHFFFAOYSA-N 385.445 4.118 0 40 GIAB CCOc1ccc(CNc2ncc(-c3ccc(F)cc3)n2CCOC)cc1OC 4679246 BWBLMEPLRBYRHS-UHFFFAOYSA-N 399.466 4.355 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 5182888 OBNIBOKYQKRMPN-GIWBLDEGSA-N 383.463 4.343 0 40 GIAB Cc1nc2ccc(NC(=O)CCN3C(=O)CSc4ccccc43)cc2s1 5405260 POKRXKTZSLXAMD-UHFFFAOYSA-N 383.498 4.072 0 40 GIAB COc1ccccc1CNC(=O)CSc1nc(C)nc2sc(C)c(C)c12 5429137 BFXDRLRYLBTSLO-UHFFFAOYSA-N 387.530 4.034 0 40 GIAB Cc1cccc(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3C)S2)c1 5553819 PEQYMJRUUIXUPT-INIZCTEOSA-N 387.892 4.396 0 40 GIAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3[nH]2)[C@H](c2ccc(O)cc2)N1 5588732 IOAMFGKUKSNBLI-NRFANRHFSA-N 382.423 4.191 0 40 GIAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 5946135 IILZYANDTHVQPF-UHFFFAOYSA-N 393.531 4.476 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Br)cc1 6495489 OEJFRELQSPDIGJ-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1C 6602781 FHMYVUGKWVIRMB-KBXCAEBGSA-N 396.516 4.058 0 40 GIAB Cc1cc(C(=O)CSc2ccccn2)c(C)n1C[C@H]1COc2ccccc2O1 6650748 JAZKGHULXJUHGR-KRWDZBQOSA-N 394.496 4.315 0 40 GIAB N#C/C(=C\c1cn(CCCOc2ccccc2)c2ccccc12)C(=O)NC1CC1 7095812 PTCVLKWKIPAKSV-OBGWFSINSA-N 385.467 4.296 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc3ccccc3[nH]2)c1 7221114 TZNNSCOGGMJLGD-GOSISDBHSA-N 397.500 4.036 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc1 7302014 QDUGMJVWLFRSSI-INIZCTEOSA-N 395.434 4.034 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)c1 8434327 UGAXGONTTGIAQW-WOJBJXKFSA-N 376.456 4.235 0 40 GIAB CCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc1Cl 8904227 JQFAIULFQMTEPV-UHFFFAOYSA-N 390.848 4.387 0 40 GIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)cc1C 9199690 LOYXOIQVEUZRLM-INIZCTEOSA-N 398.532 4.194 0 40 GIAB Cc1ccc(N2CCn3c(SCC(=O)Nc4cc(C)ccc4C)nnc32)cc1 9651577 KDJOOZXODHRRHF-UHFFFAOYSA-N 393.516 4.086 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(-c2ccccc2)n[nH]1 9722590 LASIWNMUWSMVLQ-UHFFFAOYSA-N 390.871 4.015 0 40 GIAB Cc1ccc(F)c(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)c1 10681654 NRTVKZWOXMOOIW-UHFFFAOYSA-N 396.447 4.407 0 40 GIAB O=S(=O)(N[C@@H]1CCc2ccccc21)c1ccc(Cl)cc1C(F)(F)F 10752675 PSVBOVJEHPMTDY-CQSZACIVSA-N 375.799 4.325 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)Nc1nc(-c2ccccn2)cs1 11811590 QHLWAQGEFKLBRT-UHFFFAOYSA-N 376.441 4.431 0 40 GIAB Cn1c(CN[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc21 12559711 GUBQFIOARYBCHA-JOCHJYFZSA-N 388.446 4.182 0 40 GIAB C[C@@H](N[C@H](C)c1ccccc1Br)C(=O)Nc1c(F)cccc1F 12624065 GTNMZMCVVZNIAC-GHMZBOCLSA-N 383.236 4.405 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)cc1)O[C@@H](C)C2 12774200 UTNKARAZNYNUDS-NSHDSACASA-N 376.250 4.424 0 40 GIAB CC(C)CCC[C@@H](C)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 15006967 FFSXHALWWMHTRY-MRXNPFEDSA-N 377.506 4.198 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 15669631 ZCHDYPVVIIOYDJ-UHFFFAOYSA-N 389.814 4.499 0 40 GIAB FC(F)(F)c1ccc(-c2n[nH]cc2-c2nnnn2-c2ccc(Cl)cc2)cc1 16429336 PPNIVMCFDISNBN-UHFFFAOYSA-N 390.756 4.392 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 16890703 AVJUOIASYRBVTP-UHFFFAOYSA-N 389.455 4.055 0 40 GIAB COc1cc(-c2nc(N3CCCCC3)nc3c2C(=O)c2ccccc2-3)ccc1O 17079081 AKZZNDQUBIWHNI-UHFFFAOYSA-N 387.439 4.060 0 40 GIAB COc1ccccc1CN1CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c2ccccn2)C1 19081961 SJEDRJWHEXZCCO-SIKLNZKXSA-N 395.547 4.206 0 40 GIAB Cc1cnc2[nH]c(C(C)C)c(CN3CCN(C(=O)c4cccc(F)c4)CC3)c2c1 19124942 BYAUDPWGFJUAMO-UHFFFAOYSA-N 394.494 4.092 0 40 GIAB C[C@H](CNC(=O)CCn1c(-c2ccncc2)cc2cccnc21)c1ccccc1 19456451 RVANGNUNNPHIKC-GOSISDBHSA-N 384.483 4.408 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC(C)C)C1 19498429 IFANFRQAMVOFRT-JOCHJYFZSA-N 384.545 4.111 0 40 GIAB CCc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)cnn3c2C)cc1 19817015 QXUQBQLTHRFMTI-UHFFFAOYSA-N 375.407 4.054 0 40 GIAB CC(=O)Nc1sc2c(c1[C@H](c1ccccc1F)N1CCOCC1)CCCC2 19879468 MHLVQBAZJKWGFC-FQEVSTJZSA-N 388.508 4.146 0 40 GIAB COc1ccc(-n2nc(C)c3c2C[C@@H](c2ccc(OC)c(OC)c2)CC3=O)cc1 20633137 HWYALZRYCNMUML-MRXNPFEDSA-N 392.455 4.119 0 40 GIAB C[C@@H]1Oc2c(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cccc2[C@H]1C 23990274 JFZMUERXJQQGAO-KBPBESRZSA-N 390.936 4.244 0 40 GIAB CCn1cc(CNC(=O)c2ccc(COc3cccc4ccccc34)o2)cn1 28237083 PJNJHBNEESZBMF-UHFFFAOYSA-N 375.428 4.158 0 40 GIAB Cc1cnc2c(S(=O)(=O)N[C@H]3CCSc4ccc(F)cc43)cccc2c1 29350837 BBQCXKNOCLHVBK-INIZCTEOSA-N 388.489 4.198 0 40 GIAB CC(C)c1ccc([C@@H](NCC(=O)NC(=O)NC2CCCC2)c2cccs2)cc1 30505707 JGLYHWLQGPNTON-OAQYLSRUSA-N 399.560 4.319 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(F)ccc1Br)c1ccsc1 31985975 DQYOGPPJDIBODC-INIZCTEOSA-N 399.329 4.463 0 40 GIAB CCCc1nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c2ccccc2n1 35291549 QTQWFRWCNGSLFV-UHFFFAOYSA-N 395.484 4.100 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(OCc2c(F)cccc2Cl)cc1 36092270 SGKXORNSFXXMSD-VUIMYGBESA-N 397.833 4.370 0 40 GIAB Cc1ccc(-c2csc(NC(=O)C[C@@H]3C(=O)Nc4ccccc43)n2)cc1C 58014754 DNEBGDQBZRFLLG-INIZCTEOSA-N 377.469 4.491 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)c1C 58158721 XHDQUFWIAYWYIE-UHFFFAOYSA-N 396.487 4.357 0 40 GIAB C[C@@H](CC[C@H]1CCCO1)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 58163639 COQBKVAYMNYJAC-OXJNMPFZSA-N 381.476 4.408 0 40 GIAB Cc1ccccc1CN1CCCN(C(=O)c2ccc3[nH]c(C(F)F)nc3c2)CC1 58393065 QGBASIBYJDQRDW-UHFFFAOYSA-N 398.457 4.157 0 40 GIAB O=C(Nc1ccccc1F)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787994 PCVUYOAQGOMCRU-UHFFFAOYSA-N 399.834 4.468 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccccc3OC)n2)cc1 67257536 VXWJZXHCMMGEDB-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@@H]3CCC[C@H]3O)o2)cc1 72301338 NJTNKCUJMKEYDB-FXAWDEMLSA-N 376.456 4.208 0 40 GIAB CCn1nc(C)c(CCC(=O)N[C@H]2CC3(CCCC3)Oc3ccccc32)c1C 72346643 JMKNSFXQVJZCBH-FQEVSTJZSA-N 381.520 4.405 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4F)n3)C2)cn1 72362689 YHYWODOAOZEZDM-KRWDZBQOSA-N 392.434 4.131 0 40 GIAB Cc1cc(Oc2ccc(F)cc2)nc([C@H]2CCCCN2C(=O)C2CCOCC2)n1 72384276 PYGRQVQTTRKHCA-LJQANCHMSA-N 399.466 4.197 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1C1CC(c2ccc(F)cc2)C1 95457113 MQXDBTZIGDWGHF-XTXLOEGASA-N 382.479 4.492 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NC(C)C)c2ccccc2O3)o1 96053317 HKUYVLPVSQAPID-IBGZPJMESA-N 396.531 4.404 0 40 GIAB O=C(Nc1ccc(F)cc1F)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1F)C2 100457133 NIQIXGXWFMOWGY-KBPBESRZSA-N 376.378 4.150 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C(S)N[C@H]1c1ccccc1OC(C)C 100976569 LCQXLNDZIDMHSS-FQEVSTJZSA-N 396.512 4.378 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1C 113962546 ZGHWSKWBCXCLKG-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COC(=O)/C=C/c1ccc(OC)c(OCc2ccc(Br)cc2)c1 216898305 QKDMMLLFZNTLGI-UXBLZVDNSA-N 377.234 4.223 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 222926745 MIHBQQUUQHSSGM-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB C[C@H](NS(=O)(=O)Cc1cccc(Br)c1)c1ccc2c(c1)CCC2 223247522 PKAKNDXSNKMFPO-ZDUSSCGKSA-N 394.334 4.118 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 223924525 HQJDSFDFJXOWJC-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224464895 YIIKRJUKSWWGOP-NRFANRHFSA-N 385.504 4.345 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1COc2ccccc2O1 225268100 KQMRATYCZKNGBG-KSSFIOAISA-N 377.893 4.167 0 40 GIAB COc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225466620 CSGQHFNXLXATLS-HNNXBMFYSA-N 383.517 4.178 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)cc1 257265429 LYPOKOCFSCIRHT-LJQANCHMSA-N 394.446 4.482 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCCCN2c3ccccc3C[C@H]2C)c1 260790505 BWWRJJWCUBRJLD-LJQANCHMSA-N 380.532 4.455 0 40 GIAB Cc1ncc2c(n1)[C@]1(CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C1)COC2 306135396 OPUBZVXMKSBREC-QFIPXVFZSA-N 395.890 4.372 0 40 GIAB O=C1Nc2ccccc2/C1=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 409322670 KJTGCWQZEZHPEU-PFONDFGASA-N 388.807 4.038 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1O 409411119 CMOPSLBWSNVEKN-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB Cc1cnc(C2CCN(C(=O)N[C@H](c3nccs3)C(F)(F)F)CC2)s1 569924082 HSUXDDQKOSSTML-LLVKDONJSA-N 390.456 4.101 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2cscc2C(F)(F)F)C1 585114067 UIOOURWUCAJCKV-GFCCVEGCSA-N 382.407 4.258 0 40 GIAB C[C@]1(O)CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1cccc(Cl)c1 585262251 YSXYPWMJMAJRNI-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB O=C(CCCn1cccn1)N1CCCCCCCc2ccccc2OCCC1 643585001 XCVGPJBIYJDHTL-UHFFFAOYSA-N 383.536 4.468 0 40 GIAB O=C(C[C@H]1CCNC[C@@H]1F)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1 685938980 PHAQBQSJYZAIJZ-ZBFHGGJFSA-N 391.487 4.027 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C)n1 1615124266 DINVIZRDRQZZBP-QHCPKHFHSA-N 398.526 4.404 0 40 GIAB CN([S@@](=O)C(C)(C)C)[C@]1(c2ccccc2Cl)CCCCC12OCCO2 1772715228 BULJDQAQQLVWJR-BVZFJXPGSA-N 385.957 4.246 0 40 GIAB Cc1cnc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(F)c1 1889274688 GNXPGLXBEAGCMU-UHFFFAOYSA-N 389.474 4.077 0 40 GIAB COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778423 QEUIGNDQEGTONN-UHFFFAOYSA-N 392.864 4.097 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CC[C@@H](C)C2 1102446 SZEDKDOKSFHPTF-GFCCVEGCSA-N 391.464 4.206 0 40 GIAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)C4CCCC4)n3)ccc21 1353793 SDNGZJZTRWMCEJ-UHFFFAOYSA-N 383.517 4.484 0 40 GIAB CCC(=O)N1c2ccc(-c3csc(NC(=O)c4ccncc4)n3)cc2C[C@@H]1C 1366671 GJEPCYIJRGMXKK-ZDUSSCGKSA-N 392.484 4.145 0 40 GIAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccccc1 1387934 MLWXRXLVUXEDNK-HSZRJFAPSA-N 386.476 4.166 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2348966 RFFRJJXDBCJSKU-LBPRGKRZSA-N 393.878 4.338 0 40 GIAB O=C(O)Cc1sc(-c2cccnc2)nc1-c1ccc(Br)cc1 3246448 HAGYFDNSOBXZMZ-UHFFFAOYSA-N 375.247 4.262 0 40 GIAB CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCCCC1 3316801 JTAJMHRCJRAHDF-UHFFFAOYSA-N 376.551 4.033 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1N 3439099 UCGQQWCIZRERGI-CYBMUJFWSA-N 399.495 4.042 0 40 GIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1 3499014 WBOBLFBIXHPJAS-UHFFFAOYSA-N 378.929 4.159 0 40 GIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1 3552998 ZKEDQZTVUGLOFU-UHFFFAOYSA-N 397.828 4.363 0 40 GIAB CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(C)c(C)c3)sc2c1 4520385 ICRSETMXUUPVET-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB O=C(O)c1cc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)nc2ccccc12 4554355 HGDOONBSWJYVJA-UHFFFAOYSA-N 394.386 4.401 0 40 GIAB O=C(N[C@H]1CCC[C@H]2[C@@H]1CCC[C@H]2NC(=O)c1ccccc1)c1ccccc1 5053191 DXAWPSINMCXEFR-MYGLTJDJSA-N 376.500 4.184 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(CC(C)C)c1C 5262878 PTMWDWKEFVZVDA-AWEZNQCLSA-N 375.494 4.004 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1 5266383 ZIHWQXROLDBYND-QGZVFWFLSA-N 391.471 4.111 0 40 GIAB O=C(COc1ncnc2ccccc12)N(CCc1ccccc1)Cc1ccccc1 5560701 FWJTTZHRLZLYIE-UHFFFAOYSA-N 397.478 4.280 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 5612345 PFUBUSAEEFUZOH-UHFFFAOYSA-N 389.451 4.399 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Oc2ccc(NC(C)=O)cc2)cc1 6363437 IFTJNBIAAIZHBF-UHFFFAOYSA-N 391.423 4.452 0 40 GIAB CCOc1cc(C(=O)Nc2ccc(O)cc2)cc(Br)c1OCC 6439493 KLESGTKIOLKJNU-UHFFFAOYSA-N 380.238 4.204 0 40 GIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 6822325 OUQLTQGEWWFGAS-JNCYCUAHSA-N 397.478 4.239 0 40 GIAB Cc1cccc(NC2=N[C@H](c3ccc(C(C)C)cc3)n3c(nc(C)cc3=O)N2)c1 7495819 SGKVYGVAJMQMPK-NRFANRHFSA-N 387.487 4.424 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCc2cccc(C(=O)O)c2)[nH]1 7605193 STMCMSSOEKMFMQ-UHFFFAOYSA-N 375.837 4.124 0 40 GIAB CCOc1ccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 7614798 FVTOEEXKHFKDDZ-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)c1 7780985 MQLVFGGKCDNEOI-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1 8189653 VEPRCOIPGYNRCG-KRWDZBQOSA-N 390.483 4.006 0 40 GIAB C[C@@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccccc1 8202174 DTRNGSJGMNDVQZ-MRXNPFEDSA-N 379.529 4.353 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N1CCc2sccc2[C@H]1c1ccccc1 8325005 HROKFQIPCISQEM-PZJWPPBQSA-N 377.465 4.062 0 40 GIAB Cc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1F 8342247 GLSNFMXRQLTVSA-UHFFFAOYSA-N 380.206 4.402 0 40 GIAB COc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)Nc1ccccc1Cl 8352292 JYZSGLIKLQDYNH-UHFFFAOYSA-N 396.896 4.134 0 40 GIAB CNCCCNCc1cc(Br)ccc1OCc1ccccc1Cl 8377011 RKVOZXNIELAGKD-UHFFFAOYSA-N 397.744 4.381 0 40 GIAB O=C(O)c1cccc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1 8434712 QOFWHRGFTCEVRB-UHFFFAOYSA-N 378.340 4.338 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccc4ccccc34)cc21 8959393 MHKGDJFVWDBEJC-UHFFFAOYSA-N 388.467 4.402 0 40 GIAB Cc1ccc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1 9485735 IDCOZVKCSJGGIA-UHFFFAOYSA-N 389.267 4.495 0 40 GIAB CCOc1ccc(NC(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1 9573818 GMIXSZAIPULGOP-UHFFFAOYSA-N 376.416 4.037 0 40 GIAB Cc1ccc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)c(O)c1 10123574 UFVUJSGYXYHXBJ-UHFFFAOYSA-N 391.349 4.341 0 40 GIAB Cc1cccnc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 11701142 FQKKRNXDSGUEMY-UHFFFAOYSA-N 379.420 4.091 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC2(CC1)Nc1ccccc1-n1cccc12 12113195 FYEHVKGMEAMJPY-UHFFFAOYSA-N 379.410 4.313 0 40 GIAB C[C@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1nc2ccccc2n1C(F)F 12535720 CBVLGDNXITWWDP-ZDUSSCGKSA-N 381.386 4.108 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccccc1C(C)=O)O[C@@H](C)C2 12766231 PFBABSFEVZZDGN-KBPBESRZSA-N 382.460 4.050 0 40 GIAB O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1cccc(F)c1 12772832 ZOSRGCUJESSTRF-UHFFFAOYSA-N 393.443 4.293 0 40 GIAB COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 12980585 RZQBRTXWZVBADT-LVMGUKCRSA-N 392.480 4.460 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)s1 13010708 IHBXBXBCVWINRY-UHFFFAOYSA-N 394.424 4.113 0 40 GIAB CCOc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)cc(OCC)c1OCC 13391064 ROPAWBAJXMNHLU-UHFFFAOYSA-N 387.432 4.142 0 40 GIAB CN(C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 13673023 JIVKYEAMOKIRKZ-QFIPXVFZSA-N 392.480 4.330 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5cccs5)nnc4s3)no2)cc1F 13688058 YATQELDNNDIPCV-UHFFFAOYSA-N 399.432 4.384 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)c1 13723605 FQURNMQODQDPRU-UHFFFAOYSA-N 376.441 4.298 0 40 GIAB Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccc(Br)cc2)o1 14020326 BBWXTTKOIJSBMK-UHFFFAOYSA-N 389.249 4.173 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)[nH]1 14084496 SAMFCVAOPMSJPX-UHFFFAOYSA-N 395.484 4.164 0 40 GIAB O=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 14226183 AXKYBXQKQCPPTN-UHFFFAOYSA-N 389.480 4.018 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2cccc(F)c2)o1 15881441 DVGGBMZIBROAMW-UHFFFAOYSA-N 378.407 4.422 0 40 GIAB C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1 16024009 BZUCRAMEQNPLAL-HNNXBMFYSA-N 376.456 4.106 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1 16263132 LATKHNISIOQWMI-FQEVSTJZSA-N 390.874 4.384 0 40 GIAB CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3cccc(Cn4cccn4)c3)c2C1 19715635 SBUIMKZGUSYJPV-INIZCTEOSA-N 378.476 4.323 0 40 GIAB CCCN1C(=O)[C@](Nc2ccc(Cl)cn2)(C(F)(F)F)N=C1c1ccccc1 20623526 RBXZRWQZYURBCI-QGZVFWFLSA-N 396.800 4.105 0 40 GIAB COc1ccc2cc(C(=O)OCc3nc(-c4cccs4)no3)c(C)nc2c1 22004516 TVDMUZWZRWJYGD-UHFFFAOYSA-N 381.413 4.020 0 40 GIAB CCn1cc(C(=O)Nc2ccccc2F)c(=O)c2cc(C(F)(F)F)ccc21 22236747 VXWRDRZQHRTOGR-UHFFFAOYSA-N 378.325 4.432 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2sc(N(C)c3ccccc3)nc2C)cc1 22245375 FLTOVEMHYYPHLS-UHFFFAOYSA-N 380.473 4.430 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 23125012 MUOUASIIQVDZOO-QGZVFWFLSA-N 382.504 4.227 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc(Br)s2)C2CC2)c1 25805042 OBCZXJSBOQDBFT-UHFFFAOYSA-N 396.306 4.333 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)N[C@@H]2CCSc3ccc(F)cc32)c1 26315225 SZIZUZCCDVFYMU-KZULUSFZSA-N 387.480 4.381 0 40 GIAB CN1CCCN(C(=O)CCc2ccccc2Cl)c2nc3ccccc3nc21 26366331 KWDBIXBPSBOTDD-UHFFFAOYSA-N 380.879 4.089 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cccc(C)c2C)N2CCCCC2)cc1 27581810 FMDNDZPFANJFRS-JOCHJYFZSA-N 380.532 4.334 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(Br)cc1 28189129 KGLGHKWUMUAEKI-UHFFFAOYSA-N 392.278 4.223 0 40 GIAB CN(Cc1cccs1)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 31529081 JXWVXYJVGJVWDN-UHFFFAOYSA-N 380.448 4.136 0 40 GIAB O[C@H](CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 32750939 BIGOQJAJPKNPGW-JKSUJKDBSA-N 387.530 4.011 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 32787537 AOSFRVXFJNFJGC-UHFFFAOYSA-N 385.870 4.227 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2Cl)cc1OC 32901619 GNAISJJZMJEEAN-INIZCTEOSA-N 393.842 4.239 0 40 GIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)cc1 33582159 KTMAJBHGXUMDMQ-UHFFFAOYSA-N 386.908 4.174 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 36396924 SOHMMJRLDYPDFO-UHFFFAOYSA-N 379.437 4.383 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 40090220 HJGXGICCESKODY-APWZRJJASA-N 383.492 4.249 0 40 GIAB CCNC(=O)COc1ccc(NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)cc1 40104822 NVQYNVZSHAEFTP-CQSZACIVSA-N 389.883 4.080 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]2CCCC[C@H]21 40141230 UCGBKONXNKUVEN-DENIHFKCSA-N 397.540 4.455 0 40 GIAB Cc1ccc(-c2cnc(SCC(N)=O)n2-c2ccc(OC(F)F)cc2)cc1 44088160 GTJIHQJKJMWAMN-UHFFFAOYSA-N 389.427 4.027 0 40 GIAB COc1ccc(CNC(=O)N(Cc2ccsc2)CC(F)(F)F)cc1OC 44447792 ZGLKSSVSUVDILQ-UHFFFAOYSA-N 388.411 4.039 0 40 GIAB O=C(CC12CC3CC(C1)CC(CC(=O)NC1CCCC1)(C3)C2)NC1CCCC1 48310417 KAFPBSULWMMUSL-UHFFFAOYSA-N 386.580 4.471 0 40 GIAB COc1ccc2c(c1)OC[C@@H](C(=O)Nc1cccc(C(=O)c3ccccc3)c1)C2 60345923 KXXZKIPGRBOUMS-IBGZPJMESA-N 387.435 4.116 0 40 GIAB CCCc1nc(C(C)(C)NC(=O)c2sc(-c3cccs3)nc2C)no1 65575151 OFURCYXKLQIHOK-UHFFFAOYSA-N 376.507 4.181 0 40 GIAB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N2CCCc3cc(Cl)ccc32)C1 72294627 PUDGESQINCELKT-INIZCTEOSA-N 391.943 4.087 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1nc(SC)n3ccccc13)O[C@H](C)C2 84805268 SVXAVIGZNVEWAP-GFCCVEGCSA-N 383.473 4.031 0 40 GIAB CCOC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(CC)Cc1nc(CC)no1 89295391 WKOPWVIWGWBNRG-MRXNPFEDSA-N 386.279 4.065 0 40 GIAB CCCC(=O)N1CCC[C@H]1C(=O)O[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 95987718 GXTDHRMLOMDASE-LIRRHRJNSA-N 388.895 4.013 0 40 GIAB CN(CCO)c1nc(-c2cccc(Cl)c2)c2cc(Br)ccc2n1 96012503 LUTHYTLCSBLLCR-UHFFFAOYSA-N 392.684 4.141 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccc(C(=O)c4ccco4)s3)oc12 96119796 OQIVGHZRZJNGPF-UHFFFAOYSA-N 381.409 4.257 0 40 GIAB O=C(NCC1(c2ccccc2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 97212371 LCHROBNBSLWTRE-UHFFFAOYSA-N 387.361 4.217 0 40 GIAB Cc1nc(C)n([C@@H](C)Cc2cc(O)n3nc(-c4ccc5ccccc5c4)cc3n2)n1 100776260 FQLSYSBXFSFMMX-AWEZNQCLSA-N 398.470 4.267 0 40 GIAB CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C 118925690 KKWSHZSKHGWKNI-KRNQWQQLSA-N 376.537 4.137 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223045734 UZYFJPGZBQDXJM-IBGZPJMESA-N 398.572 4.421 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223057298 YDCXSIROKMRLHF-OAQYLSRUSA-N 396.531 4.051 0 40 GIAB COc1ccc(C(=O)N2CCOCC2)cc1COc1ccc(C(C)(C)C)cc1 224184972 HSFGNHCICFJWOS-UHFFFAOYSA-N 383.488 4.044 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224223723 LXJMLQYRCWPSAQ-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB O=C(CSCc1ccc(Cl)cc1Cl)NC[C@@H]1COc2ccccc2O1 225278923 UZUJCMWRONCGSX-CQSZACIVSA-N 398.311 4.183 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4oc3=O)CC2)c1C 226042339 PERPRIUFCFCPIP-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB COC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 226336002 TXMBYQUPEKKDHK-VMPITWQZSA-N 395.224 4.362 0 40 GIAB COc1cc(N)cc(Br)c1NC(=O)c1cccc(OC(C)C)c1 227147151 INNQJGGNUVDSDU-UHFFFAOYSA-N 379.254 4.079 0 40 GIAB Cc1nnc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)o1 257219274 DGGABLXJYRVKCI-HXUWFJFHSA-N 377.444 4.470 0 40 GIAB Cc1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CCO2)n1 257262520 LLSWPUCHJDSALO-QHCPKHFHSA-N 388.467 4.329 0 40 GIAB CN1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(-c2ccccc2Cl)no1 257312482 UODOBFOBNJVLLV-COWZOJLOSA-N 399.922 4.472 0 40 GIAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)cc1 408619012 FNRPTOQFFOOYMB-SQOUVECCSA-N 385.463 4.480 0 40 GIAB COc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)cc1 409088272 KRDYZVLHEBXHJL-ZBQZNYHESA-N 398.425 4.220 0 40 GIAB Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 409182732 OUIVUSDFSRUMIM-UHFFFAOYSA-N 381.359 4.002 0 40 GIAB Cc1cccnc1OCC1CCN(C(=O)c2cc(Br)cs2)CC1 585533457 YOZURKRAXHGFCO-UHFFFAOYSA-N 395.322 4.145 0 40 GIAB CN(C)c1cccc([C@@H]2CCCN2C(=O)NCCc2c[nH]c3ccccc23)c1 605213761 AGMKXNNYLMQUGD-QFIPXVFZSA-N 376.504 4.323 0 40 GIAB COC[C@H]1CCCCN1C(=O)Cc1cccc(OCc2ccc(Cl)cc2)c1 622670329 SQFVKLAAPFFADH-HXUWFJFHSA-N 387.907 4.489 0 40 GIAB c1ccc(-c2nccc(N3CCC(Oc4cnc5ccccc5n4)CC3)n2)cc1 1155854054 ZRMPSPHUFLCQMA-UHFFFAOYSA-N 383.455 4.135 0 40 GIAB COC(=O)c1ccc(Br)cc1OC(=O)c1cc(Cl)ccc1OC 1086188 XAWKHHLXELWKFI-UHFFFAOYSA-N 399.624 4.117 0 40 GIAB O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1F 1362829 FZYCRHZWQPIHEB-UHFFFAOYSA-N 375.447 4.405 0 40 GIAB CCCCCC(=O)N[C@@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@H](C)[C@@H]1O 1750994 YUGXHDQTAIUVTL-ZQMYSKGWSA-N 394.515 4.142 0 40 GIAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=S 2087660 FXIRNUYLPZGBQW-UGSOOPFHSA-N 391.496 4.186 0 40 GIAB biogenic O=C(CN1C(=O)c2cccc3cccc1c23)NCCSc1ccc(Cl)cc1 2397387 CIKCGNGXVPOGAE-UHFFFAOYSA-N 396.899 4.362 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(C(=O)O)c(O)c1 2783565 RJWJZMAOCNDJGL-UHFFFAOYSA-N 394.861 4.084 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NC1CCCC1 3515034 LGYJKHAHTHJYBT-MRXNPFEDSA-N 392.528 4.474 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C(c1ccccc1)c1ccccc1)CC2 4023882 NVOWLFKGNKNVHH-UHFFFAOYSA-N 387.479 4.421 0 40 GIAB biogenic CCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc(Cl)c1OCC 4113114 VMYUCDNRDGYDNM-AATRIKPKSA-N 388.773 4.410 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3C)ns2)cc1 4167474 MDOHGCQACNYEKL-UHFFFAOYSA-N 399.497 4.031 0 40 GIAB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1cccs1 4512683 GPZSYRGMHJOVJZ-UHFFFAOYSA-N 375.881 4.431 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccs1 4544046 LZGJVDBXCDAUQQ-OAQYLSRUSA-N 397.883 4.409 0 40 GIAB O=C(NCCc1ccccc1)c1cc(Br)ccc1Br 4659951 FSTPHGCSTZIEJT-UHFFFAOYSA-N 383.083 4.184 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1 4860325 YGBDBOGSRZEGDB-UHFFFAOYSA-N 394.456 4.219 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1 5007660 BSNPAADOUKKORW-XDUBLRSXSA-N 391.489 4.242 0 40 GIAB O=C(NCCc1ccccc1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 5256102 GLHMVPSUFVANBS-NRFANRHFSA-N 379.891 4.499 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NC2CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 5352421 OEOFVDWIHQRXPN-INIZCTEOSA-N 391.467 4.047 0 40 GIAB CC(=O)Oc1cs/c(=N\c2ccc(Cl)c(C(F)(F)F)c2)n1C(C)=O 5375712 XHSCCZDKANCPCC-UYRXBGFRSA-N 378.759 4.040 0 40 GIAB S=c1[nH]c2ccccc2n1CC1(CSc2nc3ccccc3[nH]2)COC1 5491512 NNIHATKMJRAAAP-UHFFFAOYSA-N 382.514 4.384 0 40 GIAB Cc1sc2nc([C@H](C)OC(=O)c3cc4ccccc4cc3O)[nH]c(=O)c2c1C 6039098 FBITYOJKOOHTKU-NSHDSACASA-N 394.452 4.378 0 40 GIAB Cc1cc2nnc(S[C@H](C)C(=O)N(C)Cc3ccccc3)n2c2ccccc12 6039429 ARHGJDHCHTYPFI-MRXNPFEDSA-N 390.512 4.330 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1 6085161 YZXUWDIOKBABAM-UHFFFAOYSA-N 389.517 4.185 0 40 GIAB CCNC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 6380281 JFFZEWLIDJFSOK-UHFFFAOYSA-N 393.434 4.332 0 40 GIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)OCc1cc(=O)oc2cc(O)ccc12 6421059 NMDCNLSSIDVBHE-QPJJXVBHSA-N 390.313 4.274 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2cccc(O)c2)cc1 6679330 RQUICTHKSDNAPA-DJJJIMSYSA-N 395.484 4.058 0 40 GIAB Cc1[nH]c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc1Cc1ccccc1 6931695 WRZKFYXIYZKWAM-FQEVSTJZSA-N 377.513 4.421 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2n1C 7154022 KLLMJMQUIIIAJT-UHFFFAOYSA-N 379.938 4.429 0 40 GIAB O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 7651105 UFLTZIMNMLYGJD-UHFFFAOYSA-N 376.378 4.313 0 40 GIAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1cc2c(s1)CCCC2 7696894 UOPFYQCNMHGYFP-UHFFFAOYSA-N 382.407 4.171 0 40 GIAB CCc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 7758166 NJSWJWBSHLAJDE-UHFFFAOYSA-N 388.423 4.482 0 40 GIAB COc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC 7996817 WRZBCWDVUCDTQG-UHFFFAOYSA-N 382.416 4.140 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2Cc3cc(Cl)ccc3O2)c(OC)c1 9549933 UXGMBKBMBGWKFP-FXAWDEMLSA-N 387.863 4.024 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11075621 BUWFTNANUMCIKW-UHFFFAOYSA-N 398.466 4.292 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)ccc21 11357114 TWONFTQOUDSFHX-UHFFFAOYSA-N 377.473 4.444 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1 12087512 DROSQCJZRIFHBA-USNOLKROSA-N 381.520 4.418 0 40 GIAB COc1cccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)c1 12538145 AJVCBUTUGGSMFD-UHFFFAOYSA-N 375.453 4.082 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1)O[C@H](C)C2 12563375 FDBSNAFNTYBLFY-KGLIPLIRSA-N 382.460 4.050 0 40 GIAB CC(=O)Nc1ccc(O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1 12740215 SORGKJYMBJJZDE-NSHDSACASA-N 380.416 4.366 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@H](c1ccccc1)c1cccs1 12794210 GPXNSRZIYQUWSY-AZUAARDMSA-N 394.521 4.457 0 40 GIAB NC(=O)C1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CC1 12911534 PPKMNWOWAAJIPR-UHFFFAOYSA-N 398.557 4.000 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1 12973622 KCLPDDXGFBIGSB-CQSZACIVSA-N 392.908 4.013 0 40 GIAB CC(=O)NCc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)o1 12979216 MSPQUEFMUPBLGD-UHFFFAOYSA-N 381.457 4.055 0 40 GIAB Cn1c(CCN2CCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21 13115510 WJANBGLASHBYEI-UHFFFAOYSA-N 377.492 4.246 0 40 GIAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccco1 13749993 KSCSFDDZIQKRHO-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Br)o1)c1ccc2c(c1)OCCCO2 14636146 ZOORIFHHUFAMNE-KRWDZBQOSA-N 394.265 4.331 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H]1CCc2ccccc21 14683046 BLIFNTSWCQDPKH-PKTZIBPZSA-N 384.479 4.352 0 40 GIAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(C2CCCCC2)C1 15674148 KWQMXFFGLUCECF-CVEARBPZSA-N 381.398 4.196 0 40 GIAB biogenic,in-vitro Cc1cc2nccc([C@@H]3CCCN3C(=O)COc3ccc(C(C)(C)C)cc3)n2n1 19130715 VMFBPEWLSXMCRL-IBGZPJMESA-N 392.503 4.078 0 40 GIAB Cc1ccc(-n2[nH]c(-c3cnn4c(C(F)F)cc(C5CC5)nc34)cc2=O)c(C)c1 19132931 QYOBIAZWNBCQBM-UHFFFAOYSA-N 395.413 4.307 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)CC(C)C)C1 19446214 VYMPMKNKNQZKFK-DEOSSOPVSA-N 396.506 4.046 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@@H](C)O2)C(=O)c1ccc2c(c1)C[C@@H](C)O2 19498164 SWECQDXMSSQVGG-IAGOWNOFSA-N 395.499 4.012 0 40 GIAB COCc1cc(C)nc2c1C(=O)N[C@@H](C1CCCCC1)N2Cc1ccccc1 19932977 TXZFLQIVEQDSRP-OAQYLSRUSA-N 379.504 4.193 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1-c1ccc(CO)o1 20144166 CWBQFTYYCLXCGK-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB Cc1c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cccc1C(=O)O 20144788 HUHQCZYURHHOBZ-UHFFFAOYSA-N 392.249 4.252 0 40 GIAB O=c1c2oc3ccccc3c2ncn1Cc1ncc(-c2ccc(Cl)cc2)o1 21487299 LNQJBKQBUZJYFX-UHFFFAOYSA-N 377.787 4.499 0 40 GIAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)c1ccc(Cl)cc1 23106479 OFUQYZABVLRTJO-QFIPXVFZSA-N 394.902 4.297 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 26497820 FVXNNQSNBCBRJF-UHFFFAOYSA-N 396.374 4.018 0 40 GIAB CCc1ccc([C@@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)N(C)C)cc1 27597552 BOKIFRIKFONPOA-LJQANCHMSA-N 378.438 4.229 0 40 GIAB CCOc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c1 27794415 FMHKSNDPYPUKBH-QFIPXVFZSA-N 382.504 4.051 0 40 GIAB biogenic C[C@H]1CCCN(Cc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)C1 32932848 KIIMRDIOGUSLAO-HNNXBMFYSA-N 378.925 4.373 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCCCC4)sc23)cc1 35532777 IOELEVCYJYCPQW-UHFFFAOYSA-N 399.545 4.116 0 40 GIAB C[C@H](NC(=O)c1ccccc1SCC(=O)N(C)C)c1cc2ccccc2o1 36866418 SOADXNJWQODASX-AWEZNQCLSA-N 382.485 4.104 0 40 GIAB CC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2C1 38489857 BBLHZVZPYUKOBA-UHFFFAOYSA-N 377.366 4.254 0 40 GIAB Cc1c(NC(=O)N(C)[C@@H]2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C 40094845 KJWYFRRJCZYCKW-HXUWFJFHSA-N 390.487 4.026 0 40 GIAB CCc1sc(C(=O)NCc2ccc(OC[C@H]3CCCO3)c(OC)c2)cc1C 40106779 SAFDHXMJYSIEHQ-MRXNPFEDSA-N 389.517 4.115 0 40 GIAB C[C@@H](NC(=O)c1ccco1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccs1 40122616 YAIQDYPTSYVZOO-PXAZEXFGSA-N 388.876 4.019 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)NCc3ccc(O)cc3)c12 51035315 OAVIWVBOZBIMHW-UHFFFAOYSA-N 378.476 4.008 0 40 GIAB Cc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c(F)c1 51317158 QDXNRCCYRUTZKE-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB C[C@@H](CNC(=O)Nc1cccc(C2SCCCS2)c1)Cn1cccn1 52461462 LTQVJGKPXFMXCS-AWEZNQCLSA-N 376.551 4.210 0 40 GIAB C[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1 57487283 XLQLJOCHPHTFTH-CQSZACIVSA-N 384.867 4.260 0 40 GIAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(F)c(Cl)c1 59200425 AVFSDLHVEYMRAK-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(Cl)cc1 59502178 DOXWRQLJJJCXKG-UHFFFAOYSA-N 390.826 4.241 0 40 GIAB COc1ccc(NC(=O)NCc2sc(-c3ccccc3)nc2C)c(OC)c1 67252364 UHWCBIUMLNWASD-UHFFFAOYSA-N 383.473 4.457 0 40 GIAB O=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CC=C(c2ccccc2)CC1 67284288 ACTQQALVNWMOGZ-UHFFFAOYSA-N 379.851 4.131 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)C1 70461368 FASMMZTXWDLJRC-SECBINFHSA-N 391.210 4.239 0 40 GIAB COc1cc(CCc2cc(NC(=O)c3cc(C)sc3C)[nH]n2)cc(OC)c1 72287996 HAIRQTUXWXUXKF-UHFFFAOYSA-N 385.489 4.143 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 72349374 ABMKTBFIAIPRMW-SFHVURJKSA-N 375.447 4.231 0 40 GIAB O=C(c1cc[nH]n1)N1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349820 BNWQCJVCLKYYNA-INIZCTEOSA-N 380.879 4.069 0 40 GIAB COCc1cccc(OCC2(COc3ccc(NC(=O)C4CC4)cc3)CC2)c1 95455657 RAZGEOGTLLCUPS-UHFFFAOYSA-N 381.472 4.420 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3c2c(C)nn3Cc2ccccc2)ccc1O 95472758 WLALWYNPRVQALI-HXUWFJFHSA-N 395.484 4.378 0 40 GIAB Cc1c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cnn1C(C)C 95983283 PCRWEJLCYXTUPN-UHFFFAOYSA-N 397.866 4.325 0 40 GIAB CCN(CC)C(=O)CCC1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC1 96008091 CEASGWRKKKLFFG-UHFFFAOYSA-N 390.955 4.259 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1 98212630 LBGXLGPFTPTHND-UHFFFAOYSA-N 394.906 4.058 0 40 GIAB CC(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)CC2CCCCC2)c2ccccn2)CC1 100750305 AYOYDJFIOIRELM-MZKRTTBSSA-N 385.552 4.152 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)n1 109475791 IHNPUCYQLHCYOS-UHFFFAOYSA-N 387.405 4.497 0 40 GIAB C[S@@](=O)c1ccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)cc1 131996239 QUCMJZSUKSNXPK-MHZLTWQESA-N 392.452 4.162 0 40 GIAB CCc1ccc(-c2ccc(C(=O)Nc3ccccc3CS(C)(=O)=O)o2)cc1 172915624 LFRQEIATMJEUES-UHFFFAOYSA-N 383.469 4.306 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1ccc(Cl)c(C)c1)CC(C)(C)O2 218941083 GLGBZDNZPBRDFF-SFHVURJKSA-N 389.879 4.454 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1 220275309 GVCDNEZHOCZGQP-INIZCTEOSA-N 388.533 4.166 0 40 GIAB Cc1cccc(CSCC(=O)NCc2nc(-c3ccccc3Cl)no2)c1 222747074 IAADFIFGAYSPBL-UHFFFAOYSA-N 387.892 4.248 0 40 GIAB CCc1ccc(CC)c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2OC)c1 223356610 BVTZUUSIKVRFCV-ACCUITESSA-N 383.488 4.167 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223595924 DXVZCJJBXVYKCX-IBGZPJMESA-N 398.572 4.339 0 40 GIAB Cc1ccc(C(=O)NCCC2CCCCCC2)cc1N1CCCCS1(=O)=O 224398653 FRRYREIWTXLQNX-UHFFFAOYSA-N 392.565 4.015 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225618917 GNTBARDQRCIOOE-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB O=C(c1cncs1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257226572 FLFCROJBGYKTLY-CQSZACIVSA-N 387.892 4.395 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@@H]2CCN(Cc3c[nH]c4ccccc34)C2)ncn1 257230565 GCWRCIVOAYAAMF-KRWDZBQOSA-N 387.487 4.294 0 40 GIAB COc1cc(C)ccc1CN1CCC(c2cccc(Nc3ncccn3)n2)CC1 257284415 PCPUHFZJDXJOIB-UHFFFAOYSA-N 389.503 4.312 0 40 GIAB O=C(Sc1nnc(-c2ccccc2)o1)c1cc(Br)ccc1O 408531901 PBJKFQWYPBSNMR-UHFFFAOYSA-N 377.219 4.137 0 40 GIAB CCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2cc(C)ccc21 408712941 CHRLULMLZMKBOA-UHFFFAOYSA-N 388.511 4.425 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccccc1 408907814 SNMYGBHSTZSWOK-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB O=C(Nc1cc(Cl)ccc1Oc1cccc(F)c1)C1CCS(=O)(=O)CC1 566081699 HUMZRHBXELNNID-UHFFFAOYSA-N 397.855 4.035 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NCc1ccc(-c2cccs2)o1 575609207 RPXPYPWCYBHKMW-UHFFFAOYSA-N 377.487 4.112 0 40 GIAB COc1ccc(-c2ncc(C(=O)N3CCC[C@@H](c4ccncc4)C3)s2)cc1 578933358 KDSUCQZXQVPLPS-QGZVFWFLSA-N 379.485 4.234 0 40 GIAB Cn1cc(NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)c(C2CC2)n1 654088245 LEHZNHCOWYLFJJ-UHFFFAOYSA-N 388.462 4.452 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1C 1615130103 OUJFWOUEQNRTAB-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB Oc1ccc(CN2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 2037926444 JUXJLOYSAITTMG-HXUWFJFHSA-N 396.314 4.495 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 650763 NFUHGYUPBAUMJE-LLVKDONJSA-N 395.450 4.268 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccccc3n2)c(OC)c1 671018 OHPCJMOUFAMYCE-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 716317 ORNMYRAKZORYNR-VLIAUNLRSA-N 380.444 4.449 0 40 GIAB CC1(C)[C@@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccccc3Cl)nnc12 755416 SFRPIMMDMIMGDW-WYRIXSBYSA-N 388.924 4.431 0 40 GIAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccccc3F)n21 882903 SCRAGAIEMWZUDB-UHFFFAOYSA-N 382.464 4.106 0 40 GIAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 918413 DUGNMHWHPQAWIA-IUODEOHRSA-N 382.386 4.009 0 40 GIAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2093225 RCTAGCCHFWLWDA-MRXNPFEDSA-N 389.448 4.009 0 40 GIAB biogenic O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(N2CCCC2=O)cc1 2630768 ZCVDDWYJWFNKPI-UHFFFAOYSA-N 381.432 4.328 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 3405641 NIYRXBGUJUFFFW-MRXNPFEDSA-N 389.455 4.224 0 40 GIAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3c(F)cccc3F)nc2c1 4359405 BNOIOQXAEDMXOI-UHFFFAOYSA-N 389.471 4.400 0 40 GIAB Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c(C)cc(=O)oc2c1 4540385 HCAFYWDSHLTRHQ-UHFFFAOYSA-N 387.229 4.434 0 40 GIAB O=C(Nc1cc2c(cc1CC1CC1)OCCO2)c1ccccc1Br 4680430 BBRDAXOTSJMTST-UHFFFAOYSA-N 388.261 4.425 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)O)[nH]1 4694851 JBLPJJIWANJMJB-YVLHZVERSA-N 385.420 4.049 0 40 GIAB CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)cc1 4731433 YXCCHZQDCLLBKZ-FQEVSTJZSA-N 377.444 4.287 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4816600 KUOADCQGHDAPKE-UXHICEINSA-N 376.435 4.203 0 40 GIAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2 4848725 ABIIQJZEDNUKHY-UHFFFAOYSA-N 376.547 4.200 0 40 GIAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1c(F)cccc1Cl 5301019 MEHDCTHRTXUXDB-KRWDZBQOSA-N 378.831 4.369 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)c(C)c1 5401555 KQLDITUBDQIIGD-UHFFFAOYSA-N 375.472 4.091 0 40 GIAB Cc1sc2ncn(CC(=O)N[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c2c1C 6111147 GZYLVDBPSSCUHB-HNNXBMFYSA-N 397.544 4.151 0 40 GIAB NC(=O)c1c(NC(=O)Cc2coc3cc4c(cc23)CCC4)sc2c1CCCC2 6224222 WCYTYSXELYPHEN-UHFFFAOYSA-N 394.496 4.142 0 40 GIAB O=C1OCC[C@H]1Sc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 6580117 KXDLXWSIDHGNNG-MRXNPFEDSA-N 395.465 4.421 0 40 GIAB Cc1ccc(C(=O)NCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 6788031 KNIUTWANAOPNBX-UHFFFAOYSA-N 386.495 4.063 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccccc1C 7044016 IJLUQBBYPOQWPP-UHFFFAOYSA-N 397.500 4.266 0 40 GIAB CC[C@H](CNC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1 7131459 XJJBUFGAGSFLKY-DLBZAZTESA-N 379.456 4.179 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)NCc1cccs1 7171813 OCXWJSUWBFFMGR-ZDUSSCGKSA-N 384.530 4.003 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(Nc2ccccc2C)s1 7191746 DQJNAFIAYSVTFW-AWEZNQCLSA-N 376.551 4.473 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)o1 7195213 PEXMDMLDLXLTJN-CXAGYDPISA-N 383.473 4.312 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 7388991 KUOSQBBSSQJRFB-DEOSSOPVSA-N 397.434 4.462 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cccc(C(C)=O)c3)cs2)cc1OC 7404564 BJWPTWHCAZIWIP-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB S=c1[nH]nc(-c2ccncc2)n1NCc1cccc(OCc2ccccc2)c1 7601863 MDMRXLWQEZOTJZ-UHFFFAOYSA-N 389.484 4.325 0 40 GIAB CCn1c(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1C1CC1 7841331 OSXDAPVKSGONSB-MRXNPFEDSA-N 398.576 4.137 0 40 GIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl 8168596 SCRPYPHWKJENDT-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(I)cc2C)cc1 8477643 PQRHKJKSNBZAAS-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 8562977 AYOYXHOMRVKOQV-UHFFFAOYSA-N 378.428 4.249 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cc(C)ccn3)[C@@H]2c2cccs2)cc1 10430710 GNPIRVZDXCHOJT-DYESRHJHSA-N 391.496 4.493 0 40 GIAB COC(=O)c1c(NC(=O)CSCc2ccccc2)sc2c1CCCC2 10591405 OJYQNLGGPJWIRD-UHFFFAOYSA-N 375.515 4.285 0 40 GIAB Cc1cccc(C2(O)CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC2)c1 12292347 BIECZTODQHHJKI-LJQANCHMSA-N 380.315 4.319 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 12545916 AVJKPOJQZGGRNB-JKSUJKDBSA-N 399.457 4.038 0 40 GIAB CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1 12552167 RIJKRCXYMXYSJH-RUDMXATFSA-N 377.213 4.199 0 40 GIAB COc1ccc(-c2cc(CN3CCN(c4ccccc4Cl)CC3)on2)cc1 12557703 CPGIOSRAFJFWFN-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB COC(=O)CCSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 12786181 URNQJHDLVBUUCG-CYBMUJFWSA-N 393.578 4.350 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Cc1ccccc1 12852298 URRQTMLHTZWETD-UHFFFAOYSA-N 376.431 4.127 0 40 GIAB Cc1cc(NC(=O)CCCNC(=O)NC2CCCCC2)ccc1Br 12940543 HZOFBQRHHOSYKE-UHFFFAOYSA-N 396.329 4.108 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1 13000661 VHQWDXIGJALHQQ-UHFFFAOYSA-N 381.785 4.227 0 40 GIAB Cc1sc(NC(=O)[C@H]2CCCO2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 13327796 BFSLPUFUDRMYLE-GFCCVEGCSA-N 399.299 4.247 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccccc2I)c1 13668999 TVPYVHRSJHEKFY-ZDUSSCGKSA-N 379.241 4.399 0 40 GIAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1CC(C)C 13730847 ROSZGOASATXGOO-UHFFFAOYSA-N 376.522 4.251 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1Cl 14135176 OPNHCRJYXUAWSU-OAHLLOKOSA-N 399.922 4.302 0 40 GIAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)ccc1Br 18966095 RAWADBRSTNCSBN-UHFFFAOYSA-N 376.181 4.109 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)C(C)(C)C)C1 19081164 LKSAYUJVABDIDR-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H](C)n2c(C)nc3ccccc32)c(OC)c1 19286640 PMJUEGVCEFEMJS-QRWLVFNGSA-N 393.487 4.287 0 40 GIAB CCOc1ccccc1C(=O)N1CCN(Cc2csc3ccccc23)CC1 22426807 VRPCBQOETRXQNS-UHFFFAOYSA-N 380.513 4.258 0 40 GIAB Cc1ccc(CC(=O)Nc2ccnn2Cc2cc(Br)cs2)cc1 24972192 QJOFHHJNZGUGOR-UHFFFAOYSA-N 390.306 4.245 0 40 GIAB O=C(Nc1cccc(-n2cnnc2)c1)c1cccc(OCc2cccs2)c1 25288065 XJEMXJSSQMQLNR-UHFFFAOYSA-N 376.441 4.160 0 40 GIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cnnn1)c1ccc(-c2ccccc2)cc1 29098741 FPQSTIHMEPHPJB-MBSDFSHPSA-N 397.482 4.001 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 29768460 HYFHJNDZILAAKK-SJORKVTESA-N 398.528 4.023 0 40 GIAB CC(C)c1ccc(CN(C(=O)CCn2ncc(=O)c3ccccc32)C2CC2)cc1 32820239 WBQOVQCKBYGTTG-UHFFFAOYSA-N 389.499 4.101 0 40 GIAB COC(=O)c1occc1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 32854059 HZQBVOTUVLVCKJ-GOSISDBHSA-N 382.803 4.491 0 40 GIAB C[C@@]1(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)CC1(Cl)Cl 32869035 ZRINFOYHAWRRCJ-ZDUSSCGKSA-N 378.181 4.414 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N[C@@H]3CCC[C@@H](C(F)(F)F)C3)n2)cc1 32907740 RHYIAFLLEJZLHI-HUUCEWRRSA-N 381.398 4.215 0 40 GIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1C 33731426 NARNUXMNQNYCHC-QGZVFWFLSA-N 396.512 4.250 0 40 GIAB Cc1nc2ccccc2n1CC1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 36708837 IJZITSQBAWUTDV-DTQAZKPQSA-N 395.528 4.057 0 40 GIAB CC[C@H](C)c1ccccc1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 36714501 YJCACPSYGCFJDY-SFHVURJKSA-N 377.488 4.423 0 40 GIAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NC(=O)c1ccccc1F 40150657 DFAKUTXIOOHQLW-UHFFFAOYSA-N 385.420 4.104 0 40 GIAB COc1ccccc1CN(CCCn1ccnc1)Cc1c(C)nc2sccn12 43277816 CSEAFLOUMSFKJB-UHFFFAOYSA-N 395.532 4.002 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 44846149 ULABDHWMTSVOIC-GOSISDBHSA-N 384.545 4.141 0 40 GIAB CC(C)c1nc(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cs1 47347351 CQRHQKVRJRBNMU-OAQYLSRUSA-N 379.485 4.387 0 40 GIAB CCn1ccc2cc(NC(=O)CCc3nc4sc(C)c(C)c4c(=O)[nH]3)ccc21 51385576 COJSILSXVPOHCE-UHFFFAOYSA-N 394.500 4.147 0 40 GIAB Cc1cc(N)nc(SCC(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)n1 53561816 RJMRMFIXYAXKBK-AWEZNQCLSA-N 397.331 4.130 0 40 GIAB COCCOc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(C)c1 55601573 ICDHEVKOLAQUPW-UHFFFAOYSA-N 379.460 4.075 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)N1CCC[C@@H]1c1cccc(Br)c1 55785589 HXZQEWQNRAZFSK-OAHLLOKOSA-N 397.313 4.027 0 40 GIAB Cc1cc(C)n2nc(SCC(=O)N(c3ccccc3)C3CCCCC3)nc2n1 58137284 WRAJLTDZGZAOMD-UHFFFAOYSA-N 395.532 4.199 0 40 GIAB c1ccc(CN2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 58170526 IBCGJOFTHPWKJU-UHFFFAOYSA-N 381.483 4.014 0 40 GIAB FC(F)(F)c1nc(N2CCN(Cc3cccs3)CC2)c2ccccc2n1 58176690 ODRJJZAJBZPNQL-UHFFFAOYSA-N 378.423 4.032 0 40 GIAB O=C(CCCc1nc2ccccc2s1)NC1CCN(CC2CCCC2)CC1 58406557 UZLFBZDKEJFGTB-UHFFFAOYSA-N 385.577 4.390 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccccc2)CC3=O)c1 64959086 CWCHZULHJDPEPD-QGZVFWFLSA-N 386.451 4.157 0 40 GIAB Cc1cc(SCC(=O)NCc2ccc(F)cc2)nc(-c2cccc(F)c2)n1 67257394 GSYLRWVKPMMOCI-UHFFFAOYSA-N 385.439 4.139 0 40 GIAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc(F)cc1)N1CCOCC1 67288360 XOJPCDWTJDSZNP-UHFFFAOYSA-N 399.853 4.112 0 40 GIAB OCCCN(Cc1ccncc1)c1nc(C2CC2)nc2sc3c(c12)CCCC3 72310990 MJMCCERLNDTENK-UHFFFAOYSA-N 394.544 4.232 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3ccc(Nc4ncccc4C)cn3)C2)cn1 72353379 JNBDGUIGMPNOLP-LJQANCHMSA-N 376.508 4.125 0 40 GIAB Cc1ccc(NCCC(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)cc1Cl 78999873 XMIWAIDOATYYAB-LBPRGKRZSA-N 396.274 4.069 0 40 GIAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(Cc2nc3ccccc3s2)C1 95369380 SAHHFZKASYJOHT-ZDUSSCGKSA-N 386.908 4.195 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cn1 95947558 JIYKQXRRHMPNME-UHFFFAOYSA-N 396.468 4.308 0 40 GIAB COc1ccccc1CNC(=O)Nc1c(C)c(C2CC2)nn1-c1ccccc1 95960073 YEONICCLCTZLBG-UHFFFAOYSA-N 376.460 4.388 0 40 GIAB COc1ccc([C@H]2CC(=O)[C@H]3C(C)=Nc4ccccc4N[C@H]3C2)c(OC)c1OC 100855765 FNGFKBLYDOQYFO-IBZMOEQTSA-N 394.471 4.362 0 40 GIAB COc1ccc(-c2csc(C3=C(O)CN(Cc4ccco4)C3=N)n2)cc1OC 102722736 WFDAANAYINIYQI-UHFFFAOYSA-N 397.456 4.182 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219319502 KZGUZVHTDUVXCF-IBGZPJMESA-N 379.460 4.169 0 40 GIAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222577226 URJXNLZKVXVIKL-GOPGUHFVSA-N 389.908 4.429 0 40 GIAB COc1cc(Cl)c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222603381 OEGBNFGSZGMKFW-UZCIPKQKSA-N 389.908 4.342 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C 222711678 JLAXJTFAHSWMTK-IBGZPJMESA-N 380.532 4.178 0 40 GIAB O=S(=O)(Cc1ccc(Br)cc1)NCc1ccc2ccccc2c1 222783630 CLVRLOYDTSNDQM-UHFFFAOYSA-N 390.302 4.222 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1 222850017 GIFWCCMLJPAWTM-LSDHHAIUSA-N 377.868 4.008 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1C[C@@H]1CCCO1 223303887 CENZMXQLBFTGEW-IOMROCGXSA-N 396.560 4.150 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 223561491 FQTSJABHZRMGJT-NRFANRHFSA-N 396.531 4.098 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccccc1 224154117 LGXCBCHJBVMOOO-VXKWHMMOSA-N 397.507 4.444 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225089511 OBDPSPIINPVLAP-UXHICEINSA-N 396.531 4.014 0 40 GIAB O=S1(=O)c2ccc(-c3cccs3)cc2[C@@H]2CN(Cc3ccsc3)C[C@H]21 306143938 YRGKKANZQLVBBM-QFBILLFUSA-N 387.551 4.232 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)c1ccccc1OCc1ccccc1 408573215 JDEQRRKFDWSTTM-UHFFFAOYSA-N 377.465 4.460 0 40 GIAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)C(C)C)ccc3O)nc2c1 408627627 MSDVLZDGWRILEG-UHFFFAOYSA-N 383.473 4.286 0 40 GIAB Cc1cnc(COCc2nc(C3(c4ccc(F)cc4F)CCCC3)no2)o1 515709577 BDXXDTNSZFDZTC-UHFFFAOYSA-N 375.375 4.221 0 40 GIAB O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1 516523345 NJMXMRVMIOEVON-HNNXBMFYSA-N 396.244 4.062 0 40 GIAB O=S1(=O)CC[C@H](N(c2ccccc2)C(c2ccccc2)c2ccccc2)C1 575421882 SKCOAIBQJUZSQK-QFIPXVFZSA-N 377.509 4.470 0 40 GIAB Cc1cnccc1OC1CCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 585084848 XDKBABXRBSVHDZ-AWEZNQCLSA-N 391.874 4.053 0 40 GIAB Cc1noc2ncc(S(=O)(=O)Nc3cccc(Sc4ccccc4)c3)cc12 594575300 CKCZKXOQANEUQD-UHFFFAOYSA-N 397.481 4.483 0 40 GIAB Brc1ccc(-c2cnc(CN3CC[C@H](Cc4ccncc4)C3)[nH]2)cc1 680000702 BVJQVNCCXNNGNK-MRXNPFEDSA-N 397.320 4.299 0 40 GIAB Cc1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3Cc2ccccc2OC(C)C)cc1 1565552477 WDZXJIQQFBCHPU-VXKWHMMOSA-N 378.516 4.158 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC[C@](C)(c3ccccc3)CC2)c1 1568901369 MCUWFVULWUQLDI-QHCPKHFHSA-N 378.472 4.101 0 40 GIAB C=CC(=O)Nc1cc(NC(=O)c2cc(-c3c(F)cccc3F)no2)ccc1F 1629477220 UPUMDQYKKQPANE-UHFFFAOYSA-N 387.317 4.136 0 40 GIAB Cc1cc(CNC(=O)N[C@@H]2COc3c(F)cc(F)cc3C2)c2[nH]c(C)c(C)c2c1 1677704708 WIGFXXVLXPOBQZ-KRWDZBQOSA-N 399.441 4.174 0 40 GIAB Nc1nccc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 1848353647 AFVDOFVZWLNTLJ-NRFANRHFSA-N 388.471 4.151 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 835233 SNHRQMTWXBLLQT-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 908033 LGZZBKYHNQDACC-GOSISDBHSA-N 397.858 4.268 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C1c3ccccc3-c3ccccc31)CC2 2227011 ITFDORLQOJOKPN-UHFFFAOYSA-N 385.463 4.401 0 40 GIAB CC(C)[C@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 2310124 MEHZYXKTWSILRL-QFIPXVFZSA-N 392.499 4.357 0 40 GIAB Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccc1Br)nn3C 2444576 MKMSXOOVHWBYSA-UHFFFAOYSA-N 395.260 4.445 0 40 GIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1cccc(Cl)c1 2619004 UXAHYHLIAROBNU-JTQLQIEISA-N 388.832 4.482 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC(C)=O 3052830 WVWPKRKPHJFORO-PDGQHHTCSA-N 393.439 4.263 0 40 GIAB COc1ccc([C@H]2N(c3cccc(C(F)(F)F)c3)C(=O)C2(F)F)cc1OC 3173885 BQCBEBAZPAWGBX-OAHLLOKOSA-N 387.304 4.446 0 40 GIAB Cc1cccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c1C 3225197 HRDMLLOVYVYVOR-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Nc2ccccc2C)s1 3250818 OSRVDMCKKUXEOZ-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB COc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1 3330200 YAPKWFMQZBYXKB-UHFFFAOYSA-N 390.439 4.485 0 40 GIAB O=C(CCNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCCCCC1 3333528 CULTWCXICNOSID-UHFFFAOYSA-N 389.883 4.072 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)N[C@H]1CCCc2ccccc21 3405762 LFUPVPANIFSGRA-KSSFIOAISA-N 379.485 4.411 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(N4CCN(c5ccccc5F)CC4)c23)C1 3453071 AHBSUOXSZUALRO-AWEZNQCLSA-N 382.508 4.282 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(Cl)cc3Cl)cc12 4032909 GEBCYCGFSKYLME-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4134005 CYFWHUSLYTZUFN-CVEARBPZSA-N 383.831 4.177 0 40 GIAB O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(Br)cc1 4275898 MAJYCHACJHYCOO-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB Cc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F 4356680 IRLGKUIBSKTQKH-UHFFFAOYSA-N 397.431 4.051 0 40 GIAB Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccco1)C2 4912038 MDYGFAXAHDVSDF-HNNXBMFYSA-N 379.412 4.065 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)c1ccccc1 4935662 VZWVZEKEVXSTLB-OAHLLOKOSA-N 378.501 4.288 0 40 GIAB Cc1ccccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 5009104 LTUUDLZQCNQOGW-UHFFFAOYSA-N 399.541 4.044 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 5262927 HTQRUOSNPATGLX-UHFFFAOYSA-N 383.473 4.003 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc2C)cc1C 5795205 ZWSUMOXSZRDKKK-WTTBNOFXSA-N 382.485 4.197 0 40 GIAB Cc1nc(Cc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)o2)cs1 5834192 FPWBZZHTSQLZLW-UHFFFAOYSA-N 388.518 4.280 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1C 6504465 JVXJEEMCIHMFSZ-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O 6629548 KULVBRYHUCKMLU-LDADJPATSA-N 398.484 4.327 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccc(C)cc3)no2)cc1 6811710 NKUCWLKAGBKBHN-UHFFFAOYSA-N 393.443 4.183 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2)C(=O)O)[nH]1 7342176 NYHJBTANTQNPQU-DHDCSXOGSA-N 387.848 4.352 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)O)[nH]1 7342419 HVNLKEJNBABEKW-ATVHPVEESA-N 381.457 4.164 0 40 GIAB Cc1cc(OCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl 7759479 QKGYRDWPQHTBCG-UHFFFAOYSA-N 392.242 4.047 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3ccccc3)[nH]c2=S)c1 8151162 UANRKVNRBGPNKL-GOSISDBHSA-N 396.516 4.419 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC[C@@H]2CCCO2)cc1 8156943 GPEMFSFYYUSZBI-SFHVURJKSA-N 378.472 4.071 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C)c(OC)c1 8285968 VXEPHCVXPLQLDM-WEVVVXLNSA-N 376.250 4.427 0 40 GIAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OC 8917239 DHXUNKPZRZNUQS-FQEVSTJZSA-N 393.439 4.156 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(OCC(C)C)c(OC)c2)cc1F 10026535 DHQAZEUICQNBSI-UHFFFAOYSA-N 375.440 4.150 0 40 GIAB Cc1ccn2c(=O)cc(CSc3nnc(Nc4ccccc4F)s3)nc2c1 10316245 OFAGMAHCWBUVPJ-UHFFFAOYSA-N 399.476 4.029 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cc(Cl)cc(Cl)c1 11129046 UKAAHAMKWYTABV-NSHDSACASA-N 378.259 4.169 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc4[nH]c(C)c(C)c4c3)cc2)CC1 11872716 IHKIELNUDRJZNB-UHFFFAOYSA-N 376.504 4.179 0 40 GIAB Cc1cccnc1C1(O)CCN(C(=O)Cn2c3ccccc3c3ccccc32)CC1 12117332 RLHBWHCQMASVHF-UHFFFAOYSA-N 399.494 4.008 0 40 GIAB C[C@@H](Cc1cccs1)NC(=O)C1CCN(Cc2ccccc2Cl)CC1 12203936 DCFUACLRVQTPHL-HNNXBMFYSA-N 376.953 4.361 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1nccs1)C1CCN(Cc2ccccc2F)CC1 12365679 QVTRDZXYEWCXAI-GOSISDBHSA-N 389.540 4.398 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(CCc2ccccc2)Cc2ccc(F)cc2)on1 12366512 AYDLVYFBARREFZ-ZJSXRUAMSA-N 394.490 4.425 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC([C@H](O)c2ccccc2)CC1 12744616 QMOWYRMYABJRIS-JOCHJYFZSA-N 380.513 4.201 0 40 GIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1C)[C@H](C)CC 12992357 PBAPLFNIPMAGKZ-GASCZTMLSA-N 390.553 4.008 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1ccc(C)cc1C 12993532 BOMRQGJWOSUQID-UHFFFAOYSA-N 397.906 4.175 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1OC 13096123 FBUXOUMCAKBHGX-GFCCVEGCSA-N 397.302 4.470 0 40 GIAB Cc1ccccc1-c1noc([C@@H](C)NC(=O)c2ccccc2Br)n1 13495353 AYDFSJFWUIPQHE-GFCCVEGCSA-N 386.249 4.299 0 40 GIAB COc1cccc([C@@H]2C[C@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1 13555213 LASHFXHNECDROM-LAUBAEHRSA-N 384.501 4.069 0 40 GIAB O=C(CSc1nnc(COc2ccccc2)[nH]1)Nc1cccc2ccccc12 14133597 QNEBTKQAEOQIPU-UHFFFAOYSA-N 390.468 4.268 0 40 GIAB O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1ccc(Cl)cc1Cl 16543440 BQFHPCOOPIXGGI-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccccc2OC(C)C)NC(=S)N1 18093969 OOCHAHXAYRQDMU-FQEVSTJZSA-N 395.528 4.214 0 40 GIAB CC(=O)N1CC[C@@H](c2nc(C)cc(NCC3(c4cccc(F)c4)CCCC3)n2)C1 19118223 LFBIWTQERYPLPX-GOSISDBHSA-N 396.510 4.184 0 40 GIAB CNc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)ccn1 19662503 GIICSWUDDTZFLM-QGZVFWFLSA-N 377.492 4.074 0 40 GIAB COc1ccc(OC)c(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 20447851 RYQBCCDDHGUADY-UHFFFAOYSA-N 377.440 4.464 0 40 GIAB CN(C)C(=O)c1ccc(-c2cccc(-c3ccn(Cc4cscn4)n3)c2)o1 20539400 SUTLTRJPHPATIL-UHFFFAOYSA-N 378.457 4.017 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc(COc2ccc(Cl)cc2)n[nH]1 21112452 YNTLEMAPIDXZNT-UHFFFAOYSA-N 388.880 4.076 0 40 GIAB CSc1ccccc1NC(=O)CN1CCC[C@@H](c2nc3ccccc3o2)C1 24662960 UZJYRSIEUMUKRW-OAHLLOKOSA-N 381.501 4.368 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)c1C 25057991 NXIWSNVYNZZNJA-VXGBXAGGSA-N 388.537 4.021 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(COc2ccc3c(c2)OCO3)o1 28235761 XFZVJJMKFSBYEO-UHFFFAOYSA-N 381.384 4.157 0 40 GIAB CC1CCN([C@@H](CNC(=O)COc2ccc(Cl)cc2)c2cccs2)CC1 28291511 KWDUIQVNZPRQGO-SFHVURJKSA-N 392.952 4.370 0 40 GIAB CC(C)c1cccc(OS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)c1 30322135 FRQGZBOUAHTFPJ-UHFFFAOYSA-N 379.865 4.116 0 40 GIAB COc1ccc([C@@H](CNCc2ccccc2OCc2cccnc2)N(C)C)cc1 30545130 JHHHPHVRUXNKOZ-HSZRJFAPSA-N 391.515 4.062 0 40 GIAB COc1cc(CNC(=O)CCCc2cccs2)ccc1OCc1cccnc1 31712633 JWVYRHMWUMFUQX-UHFFFAOYSA-N 396.512 4.370 0 40 GIAB O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F)c1ccco1 32098250 VFKVVABEPFBGQH-UHFFFAOYSA-N 394.811 4.125 0 40 GIAB COc1ccc2c(CC(=O)Nc3ccc(-n4cnc5ccccc54)nc3)coc2c1 32796659 UBNJHIVWCNOOPK-UHFFFAOYSA-N 398.422 4.357 0 40 GIAB O=C(CCCc1cccs1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 32817129 DELHNVQPECKARY-UHFFFAOYSA-N 377.531 4.426 0 40 GIAB C[C@@H]1Oc2c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cccc2[C@H]1C 32820116 JNLKBNXZHXQAPO-RJHNKFTKSA-N 376.500 4.042 0 40 GIAB O=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)C1CCCC1 32912917 IOHPIOHRMBEMGS-UHFFFAOYSA-N 377.532 4.133 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(-c2ccnc(C)n2)c1 33125091 NNMUWQZBNDRINB-QHCPKHFHSA-N 398.466 4.355 0 40 GIAB Cc1cc(NC(=O)c2nc(N3CCCC3)ncc2Cl)ccc1Br 36392617 VQGBEMKCWDRUBB-UHFFFAOYSA-N 395.688 4.053 0 40 GIAB CC(C)c1nc(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cs1 40105764 ZODVYHJXADAGHR-UHFFFAOYSA-N 386.517 4.133 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)NCCSc2ccccc2)o1 40131291 VCAXMCUQZRUQRL-UHFFFAOYSA-N 383.469 4.389 0 40 GIAB Oc1cc(-c2ccncc2)nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1 44169479 CNNUYTLMHLXZTL-UHFFFAOYSA-N 397.847 4.240 0 40 GIAB CCCOc1ccccc1CCCNC(=O)c1ccc(CN2CCCC2)cc1 44851631 VUDBNKHDVCVTEJ-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB CCOC(=O)c1c(NCc2ccc(SC)cc2)c2cc(F)ccc2[nH]c1=O 49001421 YHPWCDQDNAHNBM-UHFFFAOYSA-N 386.448 4.178 0 40 GIAB Cc1cc(-n2nnc(C(=O)NC3CCCCCC3)c2-c2ccncc2)ccc1F 49003524 RVJPHLJJTWPSCD-UHFFFAOYSA-N 393.466 4.229 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3)no2)c1 51261007 GXZQRXOQWHAFHH-INIZCTEOSA-N 379.460 4.252 0 40 GIAB CSc1ccc(-c2noc(CN3CCN(c4cccc(C)c4C)CC3)n2)cc1 57427645 YTGFUEQNJGQUNC-UHFFFAOYSA-N 394.544 4.398 0 40 GIAB CCCC[C@@H](c1nnnn1C(C)(C)CC)N1CCN(c2ccccc2F)CC1 57669924 CKRACWACEKFQES-IBGZPJMESA-N 388.535 4.011 0 40 GIAB Clc1ccccc1SCCCSc1nnc(N2CCOCC2)s1 57748397 XLKHZADFFLMHPL-UHFFFAOYSA-N 387.983 4.303 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc2ccccc12 58170342 MOIHWUAPRNUSTA-MRXNPFEDSA-N 387.483 4.021 0 40 GIAB Cc1nc2ccccc2nc1NC[C@@H](O)COc1cccc(Cl)c1Cl 63267034 QTVPKSJEFOIOCV-GFCCVEGCSA-N 378.259 4.097 0 40 GIAB O=C(Nc1ccsc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cnccn1 67336023 SYEFTLINVUOJOT-UHFFFAOYSA-N 392.362 4.062 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC[C@H](O)c1cccs1 77114348 NVXFDNZIHNDJDK-AWEZNQCLSA-N 376.865 4.218 0 40 GIAB Cc1nc(CN2C(=O)N[C@](C)(c3ccccc3)C2=O)oc1-c1ccc(Cl)cc1 79058223 NKHLMTWBIKPSFG-OAQYLSRUSA-N 395.846 4.271 0 40 GIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C(C)C)cc1 85877896 BNESEVIGEMRNAN-AWEZNQCLSA-N 380.396 4.223 0 40 GIAB biogenic COc1ccc(CCNC(=O)NCc2sc(-c3cccs3)nc2C)cc1 90592820 NGCSVKYSPBTVIS-UHFFFAOYSA-N 387.530 4.231 0 40 GIAB Cc1ccc(C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C)cc1 100147899 ZZGPXIHGYQSFIV-CXAGYDPISA-N 377.362 4.262 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1[C@@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 100463787 LPNFEPVPRCCPAD-HUUCEWRRSA-N 391.393 4.147 0 40 GIAB O=C1/C(=C\N2CCCC2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 101131083 HEDAYUIZJQEYMI-SSZFMOIBSA-N 386.373 4.329 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2ccccc2)no1 219352115 SBVRZSNSNJDLPS-FQEVSTJZSA-N 387.439 4.364 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 222814291 VCEGRQBPLDHFSP-KBPBESRZSA-N 382.352 4.287 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223178862 ZQPWMSSMUVAEMZ-HXUWFJFHSA-N 384.495 4.090 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224138234 VOTUWADOMRUQHB-NRFANRHFSA-N 398.572 4.421 0 40 GIAB Cc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224502877 RLQDQWDRLJDMRW-NRFANRHFSA-N 394.559 4.160 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 225488867 PBDJVIRAKFSZOB-DENIHFKCSA-N 396.531 4.096 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1snnc1-c1ccc(Br)cc1 225783921 SHQHYOPJRFJJTR-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(/C=C/C(=O)O)c1 226322827 ZJONBADQKCQZPH-BWNDKRECSA-N 380.227 4.497 0 40 GIAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc(C)cc2)c2ccccc21 257268684 MMSSMESUDIRUQL-UHFFFAOYSA-N 392.499 4.406 0 40 GIAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 306131533 KIALBWFRMFDQFR-HXUWFJFHSA-N 397.482 4.120 0 40 GIAB CC(C)N1CCC[C@@H](c2c[nH]c(=Nc3ncc(-c4ccccc4)s3)cn2)C1 585263143 OMIVFWZLQDRMJX-QGZVFWFLSA-N 379.533 4.353 0 40 GIAB O=C(CCc1ccccc1F)NC[C@H](O)c1ccc(-c2cccs2)s1 618255534 DSQGEHBBCLJSFD-HNNXBMFYSA-N 375.490 4.398 0 40 GIAB COc1cccc([C@H]2CC(=O)c3c(nc4c(cnn4-c4ccc(C)cc4)c3N)C2)c1 618256148 FIHZWQOPELWNGN-MRXNPFEDSA-N 398.466 4.232 0 40 GIAB CC(C)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccnc2ccnn12 628529473 VQSWEJSPIGLNQL-UHFFFAOYSA-N 376.382 4.047 0 40 GIAB O=C(O)c1cccnc1CN1CCC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1 652440590 IWTDMLJLUVYVSJ-CYBMUJFWSA-N 381.259 4.130 0 40 GIAB Cc1[nH]nc2ncc(NCc3cc(OC(F)F)ccc3Br)cc12 1179830851 XNUORSXEIKKYFG-UHFFFAOYSA-N 383.196 4.242 0 40 GIAB O=S(=O)(Cc1cc(F)ccc1F)NCCc1ccc(-c2cccs2)s1 1889292223 UHJHUPFLMQBNBN-UHFFFAOYSA-N 399.509 4.417 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)no1 779374 SSHFTVHNHUYWCV-UHFFFAOYSA-N 397.485 4.023 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cc(Cl)cc(Cl)c2)o1 970790 VXXPNBPNRDOBEC-MRXNPFEDSA-N 395.242 4.444 0 40 GIAB Cc1cccc(C(=O)Nc2c(C(=O)N3CCCCC3)cnn2-c2ccccc2)c1 1024969 QQWOHVKTHSWKAQ-UHFFFAOYSA-N 388.471 4.059 0 40 GIAB CCN1C(=O)[C@@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 1201104 ZUKVUVSWTFYITC-FQEVSTJZSA-N 395.462 4.079 0 40 GIAB Cc1cccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccoc2C)c1 1361166 WFYGLKLQITZLJL-UHFFFAOYSA-N 384.505 4.151 0 40 GIAB O=C1OCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1cccc(C(F)(F)F)c1 1427600 LUYROFZGNHSTCM-HNNXBMFYSA-N 391.320 4.176 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 3439953 XDLFKUHRYQKXBS-UHFFFAOYSA-N 377.466 4.426 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1 3610125 QXJPSROZGXJREG-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB COc1ccccc1[C@H]1CC(c2ccccc2)=NN1S(=O)(=O)c1ccccc1 4174071 IIFJDASSSXLMLW-OAQYLSRUSA-N 392.480 4.235 0 40 GIAB CC1(C)Oc2ccc(NC(=O)c3ccccc3I)cc2O1 4619535 QZLRPVXQBXPMPE-UHFFFAOYSA-N 395.196 4.051 0 40 GIAB C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1 5269459 ZCIANBMIIIQQAK-UZLBHIALSA-N 380.488 4.226 0 40 GIAB O=C(CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccccc1 5341842 FHFBPLPSTLMVAQ-PUHATCMVSA-N 382.479 4.133 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@H]2c1ccco1 5346408 RZNODYSWWQUHMU-GOSISDBHSA-N 382.379 4.376 0 40 GIAB O=C(O)c1c(-c2ccccc2)c(-c2ccccc2)nn(Cc2ccccc2)c1=O 5556242 FGIFEHXRLPEJQJ-UHFFFAOYSA-N 382.419 4.324 0 40 GIAB O=C(Nc1ccc(Cl)cc1)OCCNC(=O)c1cccc(Br)c1 5749708 QXDSIEZZEVPUQY-UHFFFAOYSA-N 397.656 4.081 0 40 GIAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nccs3)o2)cc1Cl 6033929 XXGOYECFUMYHTL-UHFFFAOYSA-N 377.878 4.492 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 6270576 HXNICENPZAJADH-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB O=S(=O)(NCCc1ccc(F)cc1)c1ccc(Cl)cc1C(F)(F)F 6315079 NNAHWEAABJOYKW-UHFFFAOYSA-N 381.778 4.019 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)ccc12 6421339 WDQLJYPUBHYHPD-UHFFFAOYSA-N 391.423 4.423 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2ccccc2c1=O 6432226 NIKIRPAABUUOJZ-UHFFFAOYSA-N 387.892 4.191 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2c1=O 6509206 XDTRDSWJOFDDES-UHFFFAOYSA-N 377.444 4.042 0 40 GIAB C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)NCc1ccco1 6543415 RRENDAAYJSDJFW-LLVKDONJSA-N 377.516 4.053 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1 6569873 YMZVZIHEQVUYFF-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB CC(C)(CO)NCc1cc(Br)ccc1OCc1ccc(F)cc1 6883125 VERVMGPIPRFWPM-UHFFFAOYSA-N 382.273 4.028 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OC 6960345 SRILABOEKHOGBE-XDHOZWIPSA-N 397.452 4.013 0 40 GIAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccccc3)C(=O)O2)c1 8167221 WJWBQULCCNTCKG-HKWRFOASSA-N 399.402 4.259 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(N2CCCC2=O)c1 8327819 AIKOMSYEHCACKV-UHFFFAOYSA-N 383.498 4.180 0 40 GIAB CCOc1cccc(CNn2c(CC)n[nH]c2=S)c1OCc1ccccc1 8339386 IGAOTPFRIMYDBB-UHFFFAOYSA-N 384.505 4.224 0 40 GIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc12 9365538 XAEXCJLGFHXOOV-RYUDHWBXSA-N 389.908 4.298 0 40 GIAB CN(C)S(=O)(=O)c1cccc(COc2ccc3c(c2)[nH]c2ccccc23)c1 9739781 ALJKZIINDVMOJX-UHFFFAOYSA-N 380.469 4.150 0 40 GIAB CCn1ncc2c(C(=O)NCc3ccc(OC)cc3)cc(-c3ccccc3)nc21 11423375 BTNXVOZSAWTEDH-UHFFFAOYSA-N 386.455 4.057 0 40 GIAB COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H](C)O)cc1OC 12185553 XKEAYJFXXONYFP-AWEZNQCLSA-N 386.467 4.016 0 40 GIAB Cc1ccc(CNC(=O)Cc2csc(SCC(=O)c3ccccc3)n2)cc1 12444139 SHYKYOCYGQWJEI-UHFFFAOYSA-N 396.537 4.285 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 12905953 WCHQSTICYJSRSZ-UHFFFAOYSA-N 386.810 4.450 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 13685719 WWHIEMBNNSRAAM-KRWDZBQOSA-N 392.455 4.232 0 40 GIAB CCOc1cc(C(=O)Oc2ccccc2OC)cc(Br)c1OC 14471926 UCFAFQRSMBQMMC-UHFFFAOYSA-N 381.222 4.084 0 40 GIAB CCOc1cc(C)c(S(=O)(=O)N2CCc3cc4ccccc4nc32)cc1C 15841826 PYMYOUNQNPRDCK-UHFFFAOYSA-N 382.485 4.002 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)CNC(=O)c1ccc(Cl)cc1Cl 16778380 XPZYJQHIKISMFU-HNNXBMFYSA-N 397.327 4.321 0 40 GIAB CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)c4ccccc4)n3n2)cc1 17043475 LXAUWFMJZQQRQX-UHFFFAOYSA-N 387.443 4.047 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1F 19017576 CSQRTWPCDODSAN-UEVCKROQSA-N 394.490 4.225 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)N1CCCC[C@H]1CCc1ccccc1 19371020 CLWJFSCPKSXSDN-FQEVSTJZSA-N 390.487 4.078 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NCC(C)C)C1 19498465 XEDWHBPHDYQGHW-RUZDIDTESA-N 392.543 4.297 0 40 GIAB Cc1noc2nc(C3CCN(C(=O)C4CCCC4)CC3)cc(C(F)(F)F)c12 19564562 MNQLBCYQWYQNPC-UHFFFAOYSA-N 381.398 4.446 0 40 GIAB Cc1cc(C)n(CCCC(=O)Nc2ccccc2Oc2ccc(F)cc2)c(=O)n1 19572617 MFCXJRJKRQJNDC-UHFFFAOYSA-N 395.434 4.210 0 40 GIAB Cc1cc(Cc2ccccc2)cc(C2CCN(C(=O)c3cn(C)nc3C)CC2)n1 19691578 YYSJDTONTPDDEA-UHFFFAOYSA-N 388.515 4.043 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1C 20456334 OVBVZMZGGJYEEQ-SFHVURJKSA-N 380.488 4.336 0 40 GIAB COc1ccc(CN(C)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC 20460414 GSTYHORMIZEEBS-UHFFFAOYSA-N 377.868 4.011 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611468 RTXZYWCUHVLWLI-UHFFFAOYSA-N 389.293 4.155 0 40 GIAB COc1ccc(OC)c(NC(=O)c2sc(N(C)c3ccccc3)nc2C)c1 22245331 MGNNBZLIYLPNAO-UHFFFAOYSA-N 383.473 4.489 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N(C)C 23979267 NDLSLSNNPFIUSC-QFIPXVFZSA-N 391.515 4.088 0 40 GIAB Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)n(C2CCCC2)n1 28242002 RJDULOVPKANTFJ-UHFFFAOYSA-N 381.402 4.038 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cc(F)ccc2F)c1)c1ccc2c(c1)OCO2 30440293 ZEFYAULYWLOSCG-UHFFFAOYSA-N 396.349 4.198 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1csc(-c2ccco2)n1)c1ccsc1 31984231 VCRBAUMDLNGQMU-OAHLLOKOSA-N 375.519 4.278 0 40 GIAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(C)cc4)nn32)c1 35684375 OGTSNPUFSMKKLF-GOSISDBHSA-N 390.443 4.347 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1 36732580 JWVKIUBWZBFNSA-UHFFFAOYSA-N 386.451 4.077 0 40 GIAB CC(C)Sc1ccc(CC(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1 38678398 OQOFZEKHEZQGRV-UHFFFAOYSA-N 382.529 4.189 0 40 GIAB Cc1cc(N2CCN(C(=O)Nc3cccc4c3CCCC4)CC2)nc(C(C)C)n1 40098173 UEDYHHXGIXKDKL-UHFFFAOYSA-N 393.535 4.141 0 40 GIAB O=C(CCn1ccc2c(Br)cccc21)NC1Cc2ccccc2C1 40286265 RDUPEYVKYYEOJV-UHFFFAOYSA-N 383.289 4.078 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872848 QNWDHWBLVCKVAX-LJQANCHMSA-N 380.532 4.490 0 40 GIAB Cc1nc(NCc2ccco2)sc1C(=O)NCCc1c[nH]c2ccccc12 44922142 BRPVLYALIGJBAS-UHFFFAOYSA-N 380.473 4.110 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 44946318 VJTHIJRHTXAVRQ-QFIPXVFZSA-N 394.496 4.021 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)c1 54011218 GMNFTAQEWJSLFB-UHFFFAOYSA-N 379.460 4.324 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)Nc1cc(N2CCCC2=O)ccc1F 55810848 QLJLHFZSKCHSIC-UHFFFAOYSA-N 390.842 4.404 0 40 GIAB O=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(C[C@H]1CCCO1)CO3 57405839 QHJVNNUEBUOYNU-OAHLLOKOSA-N 397.858 4.444 0 40 GIAB CC1CCN(C(=S)SCC(=O)N2CCCSc3ccccc32)CC1 61056298 UIDMEEYFHDVBEG-UHFFFAOYSA-N 380.604 4.265 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)c(F)c1)n1c(S)nnc1-c1cccs1 65490294 FDUNPQUWCINGRO-ZJUUUORDSA-N 394.472 4.012 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cn1 72281793 ARWIHIKNWMJHBL-FQEVSTJZSA-N 378.451 4.216 0 40 GIAB COc1ccccc1-c1nccnc1[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 72358481 CENZEOXVUVXORD-QGZVFWFLSA-N 391.446 4.311 0 40 GIAB Cc1cc(C)n(-c2cccc(C(=O)Nc3nc(-c4cccnc4)cs3)c2)n1 72403864 VPSFVNWZFVNSNW-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(Br)cc3)[nH]n2)c1 72427491 CJTAZFPNXARUTR-UHFFFAOYSA-N 386.249 4.414 0 40 GIAB Cc1nc(CSc2ccc(C(=O)NC[C@@](C)(O)c3ccccc3)cc2)cs1 78813106 YRURDOVUBASGOA-OAQYLSRUSA-N 398.553 4.381 0 40 GIAB COc1cccc(OC)c1OC[C@@H](O)CN[C@@H](c1ccccc1)C1CCCCC1 95376656 KQCFTNQIPPTXNK-REWPJTCUSA-N 399.531 4.355 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 95482292 WZNJFDNQBZOMJZ-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB Cc1ccc2cccc(OS(=O)(=O)c3ccc(Br)c(C)c3)c2n1 95950185 VRNIQVVYIPPGBY-UHFFFAOYSA-N 392.274 4.382 0 40 GIAB O=C(C[C@@H]1CCCc2ccccc21)N1CCCN(C(=O)Oc2ccccc2)CC1 95953590 REWYLVQDINIROY-FQEVSTJZSA-N 392.499 4.230 0 40 GIAB CCOc1ccc(Br)cc1CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 101748491 ZKPSQFGUWNRJLH-CXTCDGGRSA-N 380.326 4.021 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 136534563 XTFPDXSADIDFAB-SFTDATJTSA-N 388.467 4.401 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1C 136694830 GPDBHWXBAKAXRM-DLPLYFIVSA-N 390.483 4.481 0 40 GIAB CCOc1cc(CO)cc(I)c1OCc1ccccc1C 216826545 GJMBSQYLGKZFTK-UHFFFAOYSA-N 398.240 4.070 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219315929 GYEDFPKRHMEHEX-SFHVURJKSA-N 379.460 4.169 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222867012 ZMVWBNORZDWISJ-KRWDZBQOSA-N 384.495 4.090 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)CCCC2 223157153 MZVRTVCONFVXLS-INIZCTEOSA-N 380.488 4.111 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1C 224098607 GEWOOQOJNDSAJL-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB Cc1cccc(OCCNC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 224532604 AKZJAOBFPLWZQE-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1CN1CCCC1 224787664 BBOCFWQYODEGBO-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1C 225270499 SHDMAMMUXNFZJL-UHFFFAOYSA-N 393.468 4.348 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCc2cccc(OC)c2)c1 225554224 VNSCYLZVKTXOBZ-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccc1 225577006 LDNPFNGEQSZSCB-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cn1 225611093 PVLMNVPLBQJYOR-UHFFFAOYSA-N 381.954 4.354 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1C 225787257 ZYLVOWWEPQNGLY-HNNXBMFYSA-N 375.534 4.347 0 40 GIAB O=C(c1ccccc1Br)N1CC[C@H](c2noc(-c3ccccc3)n2)C1 238821402 CSOIKRGNKDPPAD-AWEZNQCLSA-N 398.260 4.129 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CC[C@@H](n2nccn2)C1 253472994 QWRKMJHQALTFLK-MRXNPFEDSA-N 387.270 4.339 0 40 GIAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)c2)c1 257236832 HDZMDAXBGYQNKY-LJQANCHMSA-N 387.483 4.480 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257305070 SOHVVZBFSLZYTA-KRWDZBQOSA-N 396.466 4.202 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)N1CCCC1 408597930 WPYCJTJSINIFHZ-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 408662162 MRTYFYBJOQYFSC-INIZCTEOSA-N 381.472 4.341 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC)c3ccccc23)C1=O 409010353 CIAWGARKICYJTM-HTMJNSLASA-N 399.468 4.226 0 40 GIAB O=C(c1ccc(O[C@@H]2CC2(F)F)cc1)N1CCC(Nc2ccc(F)cc2)CC1 528366451 GRCFZWFMUMXZNC-LJQANCHMSA-N 390.405 4.329 0 40 GIAB CCOc1c(Cl)cc(NC(=O)N2CC[C@@H](Cc3cnn(C)c3)C2)cc1Cl 545232854 AXLRRKKMAQZMFH-LBPRGKRZSA-N 397.306 4.222 0 40 GIAB COc1ccc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)cc1Cl 550802335 WJNQYDDKQPOOCW-UHFFFAOYSA-N 392.242 4.025 0 40 GIAB Cc1nc(CN(C(=O)[C@@H]2CCC(=O)c3cccn32)c2ccc(F)cc2)cs1 556103865 NSRZZVQJRBPZNB-SFHVURJKSA-N 383.448 4.143 0 40 GIAB COc1ccc(/C=C/C(=O)NC[C@H](c2ccsc2)c2ccco2)cc1OC 618257525 YZHCCYFUTHWWCB-DBWMJRBXSA-N 383.469 4.320 0 40 GIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CC1CC1)CCOCCO2 643572274 DVBXSMRUMALAKK-UHFFFAOYSA-N 379.500 4.124 0 40 GIAB Cn1ccc2c(C(=O)N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@H]43)cccc21 656419004 OCESMASUNHSZLI-VRAWNYFSSA-N 399.538 4.161 0 40 GIAB Cc1noc(C)c1-c1cccc([C@@H]2CN(Cc3c[nH]c4ccccc34)CCO2)n1 1848357417 BVMDSVZBBVPAJO-QFIPXVFZSA-N 388.471 4.408 0 40 GIAB CC(C)C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O 727386 ZRZHVCAQBTVEFC-NRFANRHFSA-N 386.451 4.489 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)c(C)c1 806776 OMAPMQCGONGOMQ-GOSISDBHSA-N 380.488 4.391 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1 815146 IXUQHRTWKAPJCD-UHFFFAOYSA-N 391.210 4.307 0 40 GIAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2OC)sc(C(C)=O)c1C 941465 OQDSUVRNUVQNRI-ZHACJKMWSA-N 387.457 4.096 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCC1 1098760 WGENUMNWTILUBG-UHFFFAOYSA-N 393.270 4.247 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)NC(CC)CC)s1 3308651 OXPMWTUTKOAMKU-UHFFFAOYSA-N 380.539 4.077 0 40 GIAB O=C(COc1nncc2ccccc12)NCCC(c1ccccc1)c1ccccc1 3358007 UBHRPNODDMLIKC-UHFFFAOYSA-N 397.478 4.347 0 40 GIAB CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)[C@H](O)CC(C)(C)C2 4024030 HZGLDYYCHUEJII-QGZVFWFLSA-N 399.487 4.257 0 40 GIAB biogenic CCOc1ccc(CC(=O)N2CCN=C2SCc2ccc(Cl)cc2)cc1 4120080 ZSCGIGUEQGCUQN-UHFFFAOYSA-N 388.920 4.413 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 4134007 CYFWHUSLYTZUFN-HOTGVXAUSA-N 383.831 4.177 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2ccc(Cl)cc2)C(=S)N1 4372256 NEUOQDOJIWUAGZ-KXBFYZLASA-N 388.876 4.061 0 40 GIAB O=c1c2cnn(-c3cccc(Cl)c3)c2ncn1Cc1c(F)cccc1Cl 4479167 XZALZUHFWWTKRV-UHFFFAOYSA-N 389.217 4.076 0 40 GIAB NC(=O)c1oc2ccccc2c1NC(=O)c1cc(Br)ccc1Cl 4851928 JOGUFPYBMYRKOD-UHFFFAOYSA-N 393.624 4.200 0 40 GIAB COc1ccccc1CNC(=O)Cc1csc2nc(-c3ccc(C)cc3)cn12 5147183 XDBONDKPAGQOOL-UHFFFAOYSA-N 391.496 4.239 0 40 GIAB C[C@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc(-n2cncn2)cc1 5245975 RAFNUGJXQLGQHC-SFHVURJKSA-N 398.466 4.191 0 40 GIAB S=C(NCC1CCN(C(=S)Nc2ccccc2)CC1)Nc1ccccc1 5338390 AOPBEGHFQGCOKS-UHFFFAOYSA-N 384.574 4.082 0 40 GIAB CC(C)n1nc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 5443852 FBPXTWFLPMAQIH-KSKOPSKJSA-N 393.531 4.312 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 5788719 DNYANBXDYNDVFA-BIJVOYDHSA-N 382.548 4.162 0 40 GIAB Cc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 6154146 HGXMLGSUGNEINU-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Br)cc1 6221412 XQPXOJVLVKZFIG-UHFFFAOYSA-N 385.213 4.263 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 6642110 LWQHKEIAYIBFPQ-BKULYWANSA-N 395.499 4.212 0 40 GIAB biogenic,in-vitro Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 6673283 IUOJZUHPJDJCLB-UHFFFAOYSA-N 388.423 4.303 0 40 GIAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)C12CC3CC(CC(C3)C1)C2 6865337 XEEUOJOTBRSHPG-UHFFFAOYSA-N 394.496 4.169 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)COc3ccc4ccccc4c3)o2)cc1 6946846 QUCFJJJPSLWCIU-UHFFFAOYSA-N 389.411 4.306 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CC[C@H]2CCCC[C@H]2C1 7692155 MLTADFUZSBUPON-AEFFLSMTSA-N 396.560 4.276 0 40 GIAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)NCc3ccco3)s2)c1C 7742521 FJJUPEKBIDZEIT-CYBMUJFWSA-N 388.518 4.289 0 40 GIAB Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)cc1 8393394 YQYYFPSFPCARID-UHFFFAOYSA-N 394.475 4.374 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC=C(C)C[C@H]2C1=O 8473307 NCWPXIRSSJBXCK-IEBWSBKVSA-N 388.467 4.347 0 40 GIAB COc1cccc(NC(=O)[C@H](Sc2nncn2C2CC2)c2ccccc2)c1 8749286 CQJDRQKZRYSDSX-GOSISDBHSA-N 380.473 4.094 0 40 GIAB CCn1c(S[C@H](C)C(=O)c2ccc(C(C)(C)C)cc2)nc2ncccc2c1=O 8769854 LVXJTLJWINZBRE-CQSZACIVSA-N 395.528 4.472 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1 8959786 DREPKFRBUQNQFL-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB COc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OC(F)F 8986266 CWCGRRMBIYXPHC-UHFFFAOYSA-N 375.293 4.245 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(C)c1 10335241 RQAZKDHFXAWJRC-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CC(C)n1ncc2c(C(=O)O[C@H]3CCCCC3=O)cc(-c3cccs3)nc21 11048468 KKGVGTNCBHLHLW-KRWDZBQOSA-N 383.473 4.409 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccnc3SC)n2)c(OC)c1 12787587 MKMJAGXVFKPDOA-UHFFFAOYSA-N 387.486 4.197 0 40 GIAB C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(F)cc1 12850269 QJTJURUJSFIPHK-HNNXBMFYSA-N 386.492 4.031 0 40 GIAB Cc1nc(-c2ccc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)cc2)cs1 12913080 QMZDTLLLMAHFAA-UHFFFAOYSA-N 398.513 4.105 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12971353 LTJQMDQWZWXCNM-WWKNUYBVSA-N 394.515 4.035 0 40 GIAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1 13879570 MIEARZMSVVWYEB-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)C[C@@H](C)O1 13959653 KQFGZAOGWCNSFF-CALCHBBNSA-N 395.499 4.229 0 40 GIAB CCOc1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC 14009938 XYANKNPYPOOMBD-WJDWOHSUSA-N 386.835 4.235 0 40 GIAB COc1ccc2c(c1)C=C(C(=O)Nc1cccc(C(=O)OC(C)C)c1)C=CO2 15838809 MHLWYBRWMNEYQM-UHFFFAOYSA-N 379.412 4.189 0 40 GIAB CCOc1ncccc1C(=O)Nc1c(-c2ccc(F)cc2)nc2sccn12 18705663 LOGPDTAKDDUBTM-UHFFFAOYSA-N 382.420 4.248 0 40 GIAB CCC(=O)N1CC[C@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)C)C1 19498437 JPVHCZZHDWDPSL-XMMPIXPASA-N 396.506 4.189 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2F)cc1)c1ccc(-n2cnnc2)cc1 19659356 SDORPQSLNCWCPK-UHFFFAOYSA-N 388.402 4.238 0 40 GIAB O=C(C[C@@H]1CCCCO1)N1CCC(c2ccc(Cc3ccccc3F)cn2)CC1 19690519 PTVGEZGDSSLHAK-NRFANRHFSA-N 396.506 4.477 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](c1cc(OC)c(O)cc1Cl)NCC2 19848328 MIOCKRHUPUDHKN-HXUWFJFHSA-N 377.868 4.087 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCc1nnc(-c2ccc(F)cc2)o1 19929055 BPHDYXMVGZYVPY-UHFFFAOYSA-N 395.463 4.370 0 40 GIAB Cc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)c(C)c1 20038671 KESDXNACFPXJCD-CQSZACIVSA-N 382.323 4.247 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1 20453898 USTVAMULQRKVEV-FQEVSTJZSA-N 383.879 4.308 0 40 GIAB COc1ccc(CN(C)C(=O)Cc2csc(-c3cccs3)n2)c(OC)c1 21913032 LSLUKLMWMKCOET-UHFFFAOYSA-N 388.514 4.090 0 40 GIAB Cc1ccc(C)c2sc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)nc12 22476562 XTWMYXDYZLENHF-OAHLLOKOSA-N 379.485 4.443 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2oc3c(C)c(C)ccc3c2C)CC1 27995019 IQQXEENOEYVZIA-UHFFFAOYSA-N 378.472 4.329 0 40 GIAB Cc1cc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)n(Cc2ccccc2)n1 32647785 KTKPLTACIGTDQG-UHFFFAOYSA-N 390.443 4.281 0 40 GIAB CC(=O)c1ccc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2cccs2)s1 32776875 UEFRPNFJKBEWJU-IBGZPJMESA-N 399.493 4.075 0 40 GIAB O=C(c1ccccc1)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 36171589 HGTOIWJTJZSCCB-UHFFFAOYSA-N 390.527 4.020 0 40 GIAB O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCO2 36396932 LEWRKNBLEFGAPA-UHFFFAOYSA-N 386.860 4.297 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 38834762 MJHNNPGKCBPEGG-INIZCTEOSA-N 388.895 4.208 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)o1 40080767 SAFANHMHZUUXOU-RLTYXVBISA-N 379.382 4.058 0 40 GIAB CC(C)COc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1Cl 40133206 ZJCXZRPNZVKRBW-UHFFFAOYSA-N 388.899 4.020 0 40 GIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(F)cc1 44904274 ZKOGHKXBDUFBBG-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB COc1cccc(CCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 44906920 YSOQTXIRCREHMF-LJQANCHMSA-N 380.532 4.290 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)NCCSC2CCCC2)cc1 48102894 LSTLOIGXWSUGGY-MRXNPFEDSA-N 389.565 4.499 0 40 GIAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(Cl)c3cccnc23)c1C 48254123 QQCURAJAFADQAD-UHFFFAOYSA-N 390.848 4.004 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@@H](C)c2ccccc2Cl)cc1 57648011 LTTDISUUVQSMTN-INIZCTEOSA-N 382.895 4.432 0 40 GIAB COc1ccc2oc(C)c(C(=O)NC[C@H]3CCCN(Cc4ccccc4)C3)c2c1 58114998 SKEINOBWAHOWGW-LJQANCHMSA-N 392.499 4.392 0 40 GIAB CCOc1ccc(-c2noc(CCC(=O)Nc3cccc4c3ccn4C)n2)cc1 58232168 NAEOCQQVTUVXDV-UHFFFAOYSA-N 390.443 4.198 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccccc2)CC3=O)c1 64959083 CWCHZULHJDPEPD-KRWDZBQOSA-N 386.451 4.157 0 40 GIAB O=C(CCN1CCCCC1)Nc1cccc(NC(=O)Nc2ccccc2F)c1 66906568 ZCKQYICYOWSRII-UHFFFAOYSA-N 384.455 4.284 0 40 GIAB Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1cc(F)cc(F)c1 71326488 LMCMLNZOEVDBSG-UHFFFAOYSA-N 387.455 4.314 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2cn[nH]c2-c2cccc(Cl)c2)cc1OC 72328871 MIVJGQAUJYJPSF-GFCCVEGCSA-N 385.851 4.238 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1cn[nH]c1-c1cccc(Br)c1 72329060 ZERGUAGHNLCTTR-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB COc1cc(CC(=O)Nc2cc(Br)cc(Cl)c2O)ccc1C 89647077 HMHQCTYLYVIERF-UHFFFAOYSA-N 384.657 4.306 0 40 GIAB O=C(Cc1ccc(OC(F)F)cc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 89866476 IWKHURDJGIRAOI-HNNXBMFYSA-N 385.414 4.113 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)c3ccc(Cn4ccnc4)o3)CC2)cc1 95956494 YSVCESGFGMETIJ-UHFFFAOYSA-N 377.488 4.318 0 40 GIAB Fc1cccc(-c2ccc3nc(C4CCN(Cc5ccncc5)CC4)nn3c2)c1 96038203 BIEDPXYWKHOBSX-UHFFFAOYSA-N 387.462 4.310 0 40 GIAB CSc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc1 96117241 PLJCMMVPJSZKDP-INIZCTEOSA-N 375.519 4.136 0 40 GIAB O=C(c1ccsc1)c1ccc(CNS(=O)(=O)c2ccccc2Cl)s1 96119845 VTFVSEBJNKXCTG-UHFFFAOYSA-N 397.930 4.173 0 40 GIAB CC(C)(C)NC(=O)[C@H]1[C@@H]2C[C@]3(Oc4ccccc42)N1c1ccccc1C3(C)C 100934307 LFAGUTNTSYRCDI-SRDOKRBCSA-N 376.500 4.344 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]2CC[C@@H]1C2 102196782 BTUCOQAOMFLIKK-ILHTXMRTSA-N 388.596 4.432 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102282957 IFEOFLSKTFQSHK-BLFANLJRSA-N 381.847 4.462 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@H]2C1 102554021 OUCHPPLUARIAKK-PMACEKPBSA-N 388.467 4.401 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc(Cl)cc2Br)cc1 218856828 RGJPPKCXPUBQSX-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 222935505 BMCBTBIZQWHMPI-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCC1(c2ccccc2)CCOCC1 223251042 HNLDDEYROLHLPO-HXUWFJFHSA-N 387.907 4.362 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223480971 QQXVXEBLKQTDNU-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 223919759 KDSFGQUPYKBMDX-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC(C)(C)CC(C)(C)C 224098864 IKHXFIUBONTLRN-UHFFFAOYSA-N 394.581 4.114 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 224212040 AWWQCEJGFLLTGZ-AWEZNQCLSA-N 377.868 4.001 0 40 GIAB Cc1ccc(C(=O)NCCCc2ccc(F)cc2)c(I)c1 225025110 BUQFVTKKRJRXNJ-UHFFFAOYSA-N 397.231 4.101 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)s2)cc1 225541413 KBFKZWKWUJRURI-NSHDSACASA-N 389.864 4.273 0 40 GIAB CCCCOc1ccc(NC(=O)NCC2CCN([C@@H]3CCSC3)CC2)cc1 225577197 SEQQGAUZAXMIHB-LJQANCHMSA-N 391.581 4.205 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)cc1 225586405 JHLLPCDRAIUCTC-GOSISDBHSA-N 384.495 4.009 0 40 GIAB C[C@@H](O)c1ccc(C2(CNC(=O)c3cc(=O)c4ccccc4o3)CCCC2)s1 225681860 TZRPXDMENAOSLF-CQSZACIVSA-N 397.496 4.150 0 40 GIAB COc1ccc(NC(=O)C(C)(C)NC(=O)OCc2ccccc2)c2ccccc12 225925021 WWWVPMHQOITFGJ-UHFFFAOYSA-N 392.455 4.492 0 40 GIAB S=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2CCCCC2)n1 225938735 DKOLMXRLYMBMHT-UHFFFAOYSA-N 396.347 4.260 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 251266171 IWQRFWBLOFDUMM-ZWOKBUDYSA-N 398.528 4.023 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CC[C@H](Oc2ccc3ccccc3n2)C1 252501034 UBWPJWKTECEOMO-NRFANRHFSA-N 383.451 4.319 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3cccc(Cc4ccccc4C)n3)C2)c(C)n1 257284275 PBZXWYWGANOVQZ-XMMPIXPASA-N 390.531 4.079 0 40 GIAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccc(O)c(Br)c2)S1 260753109 BIWQGFPRHSJLBX-HPEXNQPKSA-N 390.306 4.139 0 40 GIAB CCC1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 408709548 TXBRBPURKXSMCC-UHFFFAOYSA-N 376.806 4.382 0 40 GIAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)c1 409368384 SRVMVLSDQCNDCD-JFJDKTSWSA-N 399.446 4.007 0 40 GIAB Cc1nc([C@@H](C)NC(=O)N2[C@H]3CC[C@H]2c2cnc(C(C)(C)C)nc2C3)cs1 623586136 MXWSEHVFHNZGHX-ZUCKAHLUSA-N 385.537 4.071 0 40 GIAB O=C(O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865748 KTHZXXAWCVRFKJ-VDTYLAMSSA-N 396.188 4.066 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)N1CCCC1 899846 JYMWDUMPHUZYBT-UHFFFAOYSA-N 398.919 4.302 0 40 GIAB CCc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 1144740 QDPYJHFRTFKYNR-GZTJUZNOSA-N 384.432 4.063 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC[C@H]4C)o3)cc2c1C 1223289 PNIIXPMSIFFCSI-GFCCVEGCSA-N 384.505 4.328 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 1370542 TXXDTDXKRJPRCF-FGZHOGPDSA-N 393.531 4.080 0 40 GIAB Cn1c(C(C)(O)c2cc3c(Cl)nccc3n2C)cc2c(Cl)nccc21 1591563 ITUFESOJSCSFIR-UHFFFAOYSA-N 375.259 4.023 0 40 GIAB Clc1ccc(-c2nnc3c4cnn(-c5cccc(Cl)c5)c4ncn23)cc1 2203800 FLMHCMUHUHOPGD-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@@H]3C)s2)c(C)c1 2653654 AKZZZXWFOZQAOE-AWEZNQCLSA-N 376.551 4.392 0 40 GIAB O=C(Nc1ccccc1C(=O)OCc1nc2ccccc2s1)c1ccco1 3291842 MRDQBRBAUXJLDL-UHFFFAOYSA-N 378.409 4.499 0 40 GIAB O=C(CCSc1ccccc1)OCC(=O)c1ccc(Br)s1 3342121 DUCMHZHKFCJDPO-UHFFFAOYSA-N 385.304 4.419 0 40 GIAB Cc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2c2ccccc12 3496042 OGXMJXOSVSZEJY-LBPRGKRZSA-N 397.891 4.359 0 40 GIAB Cc1ccccc1C(=O)Oc1cc(=O)n(-c2ccccc2)c(-c2ccccc2)n1 4114529 VGWBHZYQVGGMRV-UHFFFAOYSA-N 382.419 4.427 0 40 GIAB Cc1ccc(CSC2=NCCN2C(=O)c2ccc(Br)o2)cc1 4120415 QFFUKJJCAOHOBE-UHFFFAOYSA-N 379.279 4.096 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccccc1OC)NC2 4190748 LBLZBOKXUQSIBQ-QHCPKHFHSA-N 378.472 4.476 0 40 GIAB CCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OC)cc3)C2=O)cc1 4292089 YJBQBRVYMJNFRP-PDGQHHTCSA-N 397.452 4.108 0 40 GIAB CCSc1nnc(NC(=O)c2sc3nc(C(C)C)ccc3c2N)s1 4575500 NVUPYSAKTNBIMY-UHFFFAOYSA-N 379.536 4.218 0 40 GIAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1Cl 4679086 OCKWTBNAHTVWSG-UHFFFAOYSA-N 385.851 4.191 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1 4888640 YPKHWSKCOXSSQU-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB O=C(CSc1nc(-c2ccccc2O)n[nH]1)Nc1cccc(Cl)c1Cl 4907270 OLLYUTVNARCTKS-UHFFFAOYSA-N 395.271 4.215 0 40 GIAB O=C(COc1ccc(Br)cc1)N[C@@H]1CCSc2ccccc21 5425812 UHSUBWDXLUUQLG-OAHLLOKOSA-N 378.291 4.181 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc4ccccc34)n2)cc1 6141945 VPEBDWABJICFFC-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)N[C@H](C)c1ccc(F)cc1 6558688 BTIYCDMAQYFWSO-GHAJFHELSA-N 392.430 4.196 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](/C=C\c2ccccc2)N3)C1 6732652 MIQMUSDYGQBHSD-QWGSZXSUSA-N 383.473 4.032 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)CCC4)n2)c(OC)c1 6881657 ZEJLODSCALEQGA-UHFFFAOYSA-N 394.496 4.497 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N[C@H](c1ccccc1)c1cccs1 7694601 WGMSZBPZQDOTRS-JOCHJYFZSA-N 395.480 4.244 0 40 GIAB COc1cc(Br)c(COc2ccc(NC(C)=O)cc2)cc1OC 7826903 ZNWQVWVONSQAMU-UHFFFAOYSA-N 380.238 4.004 0 40 GIAB CCOC(=O)[C@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1 7976752 MSVBSJSLJAUKHD-GOSISDBHSA-N 390.468 4.212 0 40 GIAB CC(=O)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 8086324 CMAGTVFORKVNBC-UHFFFAOYSA-N 379.485 4.275 0 40 GIAB c1ccc(-n2c(SCc3cscn3)nnc2-c2ccc3c(c2)OCO3)cc1 8156511 BEZBILBUOKYULP-UHFFFAOYSA-N 394.481 4.412 0 40 GIAB COc1ccc2c(C)cc(SCC(=O)c3ccc(NC(C)=O)cc3)nc2c1 8409924 AOMSNYDHNBDFIJ-UHFFFAOYSA-N 380.469 4.485 0 40 GIAB CCCCOc1cccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 8564448 BTPRWWRHPWWTIH-IBGZPJMESA-N 396.487 4.027 0 40 GIAB CC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 8759753 BLUQJHNJHQYPLV-LLVKDONJSA-N 376.840 4.248 0 40 GIAB Cc1nnc(SCc2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)s1 10338922 WDJQUVIPIBXCCT-UHFFFAOYSA-N 387.465 4.002 0 40 GIAB CC(C)[C@H](N[C@@H](C)C(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 11092900 HJLSIHSGLKSFEG-XOBRGWDASA-N 388.895 4.425 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(Cc2cccs2)o1 11694644 YQOQYSLTQDRSFN-UHFFFAOYSA-N 384.244 4.046 0 40 GIAB COc1ccccc1C1(O)CCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)CC1 12147637 WREUFBHKUNUVCU-UHFFFAOYSA-N 397.906 4.222 0 40 GIAB COc1ccc(CCNc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)cc1 12184302 JDVGPLNWQNSFTR-UHFFFAOYSA-N 376.416 4.363 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 12696545 NQYNREYAZKPCOX-OKILXGFUSA-N 388.512 4.016 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1F 12782953 ZTUBHWDEFUQRCW-UHFFFAOYSA-N 394.450 4.462 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(-c2ccccc2)nc1C 12822028 ZTQRGWAAKAJJOF-UHFFFAOYSA-N 392.455 4.013 0 40 GIAB C[C@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1Br 12937275 NCIDFMCVTASNCO-LBPRGKRZSA-N 387.277 4.289 0 40 GIAB CNC(=O)c1ccc(NC(=O)Cc2sc(C)nc2-c2cc(C)sc2C)cc1 12972935 DGZRBESNCWOUOJ-UHFFFAOYSA-N 399.541 4.338 0 40 GIAB COC(=O)C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1 12977062 MGJNXBMCOBIDMF-HXUWFJFHSA-N 381.859 4.456 0 40 GIAB CC(C)CN1CCn2c(nc3cc(NC(=O)c4ccccc4Cl)ccc32)C1 13683653 ACLWWWQHKAQBRB-UHFFFAOYSA-N 382.895 4.414 0 40 GIAB CC(C)(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 13696509 AZROZIQMBJEDJD-UHFFFAOYSA-N 398.937 4.138 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2F)cc1 13769707 PZJAICDTVUSXJY-KJXAQDMKSA-N 383.463 4.343 0 40 GIAB Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 14167596 JUPFWBIJRFCBRB-KRWDZBQOSA-N 386.542 4.179 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1Cl)Nc1ccc(F)cc1 15825468 AREZNVZGZHXENO-UHFFFAOYSA-N 375.856 4.455 0 40 GIAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1 16086178 BYIFPGLUPFZTEP-UHFFFAOYSA-N 391.489 4.287 0 40 GIAB COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccccc3F)sc2c1 16851089 ZYBASPDLICSROU-UHFFFAOYSA-N 382.420 4.190 0 40 GIAB O=C(N[C@H](Cc1ccsc1)c1nccs1)C1(c2ccccc2)CCOCC1 19369802 RWSWLYTXOFDDQA-GOSISDBHSA-N 398.553 4.353 0 40 GIAB C[C@@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1 19457699 NGXDXKYEFKNTOA-ZWKOTPCHSA-N 395.478 4.129 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1cc(-c2cccnc2)c2cnccc2n1 19459524 GVOPBACABNTTFC-HNNXBMFYSA-N 384.439 4.191 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19501239 MWSOANYWIMLTBE-RUZDIDTESA-N 392.543 4.393 0 40 GIAB Cc1nc([C@H](Cc2ccsc2)NC(=O)c2cc(C3CC3)nn2C)sc1C 19559804 VNTSTFQVNJMQRX-INIZCTEOSA-N 386.546 4.146 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc1OC 20151141 NVTOEYQYIUQEGQ-XYOKQWHBSA-N 393.439 4.498 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2CCc3sccc3C2)cs1 21419963 ZTWVLKNKIPKZHL-UHFFFAOYSA-N 395.553 4.127 0 40 GIAB O=C(CCc1ccccc1)Nc1nc(CN2CCc3ccccc3C2)cs1 21681476 FEWVDLSIVWOPKG-UHFFFAOYSA-N 377.513 4.273 0 40 GIAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1 23143777 QTCNXEGTIFKINZ-UHFFFAOYSA-N 375.453 4.316 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)c1cnn(-c2ccccn2)c1C(F)(F)F 24574805 VIKCQHZWTOITQE-UHFFFAOYSA-N 398.291 4.140 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24931257 OMCYYKKLLIZEQD-FQEVSTJZSA-N 379.891 4.321 0 40 GIAB COc1ccc(NC(=O)c2ccccc2SCc2cn3ccccc3n2)cn1 28274556 BGNSYXGSTXMYDY-UHFFFAOYSA-N 390.468 4.283 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)NCCc2nc3ccccc3[nH]2)cc1 29714475 JRXXYKQWRGLUFX-UHFFFAOYSA-N 383.451 4.075 0 40 GIAB Cc1nc2ccccc2nc1COC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 32837712 UNQQHCKJHIZOQT-UHFFFAOYSA-N 398.846 4.039 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)c1cc(C2CC2)on1 33097571 JZHVWFPQWGCZSK-OAHLLOKOSA-N 394.258 4.102 0 40 GIAB O=C(CSc1nc(NC2CCCCC2)c2ccccc2n1)NCc1ccco1 33678036 NSMGCHRKVHKSEH-UHFFFAOYSA-N 396.516 4.376 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(Br)s1 36883666 DUUMNFADBQVOOK-AWEZNQCLSA-N 379.323 4.078 0 40 GIAB O=C(C[C@H]1S/C(=N/c2ccccc2F)NC1=O)Nc1cccc2ccccc12 44808124 RRVWCFUBXYFGTB-GOSISDBHSA-N 393.443 4.227 0 40 GIAB COc1cc(C(=O)NCc2ccc(COC(C)C)cc2)ccc1OC(F)F 48345254 UHJMUGHNCIVMAL-UHFFFAOYSA-N 379.403 4.152 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)cc(OC)c1OC 49544140 QBJKGMUBRRZZTF-MRXNPFEDSA-N 393.443 4.081 0 40 GIAB Cc1cc(C)cc(NC(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1 56541856 DRIBKLRWCUOCGA-UHFFFAOYSA-N 386.883 4.234 0 40 GIAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1 57315590 NIOAGPQUUYFWJH-LBPRGKRZSA-N 388.489 4.050 0 40 GIAB FC(F)(F)c1cccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)c1 57381177 MKPRWEHRUOMYMM-UHFFFAOYSA-N 388.393 4.078 0 40 GIAB COc1cccc(-c2cnc(NCc3ccc(C)cc3)nc2-c2nccn2C)c1 57775498 XEMQGMKCXNESJI-UHFFFAOYSA-N 385.471 4.473 0 40 GIAB Cc1ccccc1CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 58170558 XRSVBYVMILPCTQ-UHFFFAOYSA-N 395.510 4.322 0 40 GIAB C[C@H](NC(=O)CS[C@H](C)c1c(F)cccc1F)c1ccc2c(c1)CC(=O)N2 63430999 UMNNQCQRSNSGLB-NWDGAFQWSA-N 390.455 4.131 0 40 GIAB Cc1ccc(N2CCc3[nH]nc(C(c4ccccc4)c4ccccc4)c3C2)nn1 67435163 IYNSGVDKZYBLQA-UHFFFAOYSA-N 381.483 4.251 0 40 GIAB O=C(Nc1c(F)cccc1F)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1 70637133 CSXAWZRAHZOVPS-UHFFFAOYSA-N 390.777 4.300 0 40 GIAB COc1ccccc1OCCc1cc([C@H]2CCN(Cc3ccccc3)C2)n[nH]1 72371192 ORFSXAAJCIBGBU-IBGZPJMESA-N 377.488 4.029 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)C1CN(c2nc3ccc(F)cc3s2)C1 77101415 AECDHQGFAGXLGH-AWEZNQCLSA-N 383.492 4.009 0 40 GIAB O=C(NC[C@H]1COC2(CCCC2)O1)Nc1c(F)cccc1Oc1ccccc1 95459685 IDYGBQXEIJBBGM-INIZCTEOSA-N 386.423 4.425 0 40 GIAB Cc1c(C(=O)Nc2cc(Cl)c(Cl)cn2)nnn1-c1cccc2cccnc12 95962666 RTKJOTXYOCUNGR-UHFFFAOYSA-N 399.241 4.078 0 40 GIAB CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2[nH]1 96230699 GXQWFXJZHWKMAW-SFHVURJKSA-N 378.501 4.279 0 40 GIAB COCc1nc(CN2CCN(C(=O)OC(C)(C)C)CC23CCCCC3)cs1 97019107 SJMUDQLNCRQUDM-UHFFFAOYSA-N 395.569 4.045 0 40 GIAB O=C(CN(C1=NCCS1)c1ccc(Br)cc1)c1ccc(F)cc1 98027837 WFFMZJFGOZHAMN-UHFFFAOYSA-N 393.281 4.380 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1 100008188 REJTXKYACPXPSZ-RDNZODCXSA-N 381.516 4.156 0 40 GIAB COc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccc(C)cc1 100425285 OVEGSTOOOHBNLL-SFTDATJTSA-N 378.516 4.319 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1 106103900 SQAPZLAFBPKJMK-XKGFGPFHSA-N 389.540 4.017 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)cc1C(C)C 113955850 HEHAIMDFPOGIBJ-UHFFFAOYSA-N 377.506 4.084 0 40 GIAB CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 219736314 QGAGFAFTZDMJAH-UHFFFAOYSA-N 389.455 4.051 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 222625869 USWLQCZRPDZENB-QGZVFWFLSA-N 384.495 4.045 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1 222850084 GIFWCCMLJPAWTM-CABCVRRESA-N 377.868 4.008 0 40 GIAB Cc1ccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C 224704321 PRVGTBAYBJFJNR-UHFFFAOYSA-N 386.249 4.046 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 225492356 VFDMYVTYTDMBJW-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 225711221 NFBVNXWQBZTXDQ-HOTGVXAUSA-N 383.488 4.227 0 40 GIAB NC(=O)CCc1cc(Cl)c(OCc2ccccc2F)c(Br)c1 226342239 ZTGQTQYKRQLZTJ-UHFFFAOYSA-N 386.648 4.239 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc2ccccc2c1 408573827 OPPGQUJPKJXLKJ-UHFFFAOYSA-N 378.482 4.280 0 40 GIAB Cc1c(F)cccc1NC(=O)[C@H](C)NC(=O)C(c1ccccc1)c1ccccc1 409000104 DRDZNNVSHWRNFY-KRWDZBQOSA-N 390.458 4.409 0 40 GIAB O[C@H](CNCc1ccsc1C(F)(F)F)c1cc(Cl)c2c(c1)OCCO2 527663691 BTJHGXVYDRSKGW-GFCCVEGCSA-N 393.814 4.015 0 40 GIAB Cc1cnc(Nc2cccc(C3CCN(C(=O)N4CCCCC4)CC3)n2)s1 585262494 BPGONWMMXCCDSR-UHFFFAOYSA-N 385.537 4.375 0 40 GIAB C[C@@H](c1ccccc1)N1CCC(NC(=O)NCc2cccc3occc23)CC1 952993164 BTRPZQMSLJHSPK-KRWDZBQOSA-N 377.488 4.458 0 40 GIAB O=C(C1=Cc2ccccc2O[C@H]1C(F)(F)F)N1CC(Cc2ccsc2)C1 1585587164 XCWXBFXZIJCCJP-QGZVFWFLSA-N 379.403 4.156 0 40 GIAB Cc1ccc(C2(CNC(=O)C[C@@H](NC(=O)OC(C)(C)C)C3CC3)CC2)c(C)c1 1615610913 QFTXOICVBYZFAQ-LJQANCHMSA-N 386.536 4.145 0 40 GIAB CSc1ccc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)cc1 1775974191 MOHNTYQSOPACHO-UHFFFAOYSA-N 379.529 4.031 0 40 GIAB Fc1ccc(Cc2nnc3sc(Cc4c(F)cccc4Cl)nn23)cc1 632820 DTGHKOWROAFAAQ-UHFFFAOYSA-N 376.819 4.299 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2C)cc1 664250 OBOGSMNTUNNEQV-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB CC1=NN(C(=O)c2ccccc2Br)[C@@](O)(c2ccc(Cl)cc2)C1 705415 KQDVIDZQBFNXHR-KRWDZBQOSA-N 393.668 4.170 0 40 GIAB CC(C)(C)c1ccc(OCc2cccc(-c3nc(-c4nonc4N)no3)c2)cc1 720371 YBYVFMPYXCLXSW-UHFFFAOYSA-N 391.431 4.245 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCC[C@@H](C)C4)n3c2cc1C 1223247 BMVBXLPFDBTTRO-CYBMUJFWSA-N 382.533 4.158 0 40 GIAB COc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1OC(=O)C(C)C 2101129 PDSQNNWZDQSUCI-CXUHLZMHSA-N 399.830 4.255 0 40 GIAB NC(=O)[C@H](c1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl 2555674 KTTWJDOKZLXWIZ-LLVKDONJSA-N 382.691 4.390 0 40 GIAB CC[C@@H](C)OC(=O)c1c(NC(=O)c2cnn(CC)c2)sc2c1CCCC2 2792374 QTYWZVHNUXDIOR-GFCCVEGCSA-N 375.494 4.051 0 40 GIAB O=C(COC(=O)c1cccnc1Cl)Nc1c(Cl)cc(Cl)cc1Cl 3302072 WYXAWHYHHSWBNZ-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB COc1ccc(Cl)cc1NCC(=O)Nc1ccc(Br)cc1F 3342250 KZCYKMBJGCADPL-UHFFFAOYSA-N 387.636 4.301 0 40 GIAB Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccc(Cl)cc1 3506974 GZQNBRHKYZXTRC-UHFFFAOYSA-N 378.929 4.067 0 40 GIAB CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CC[C@H](C)[C@H](C)C2)cc1 4066641 VEHRTWCKUOCSOF-ZSQPIZSOSA-N 386.492 4.081 0 40 GIAB O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)cc1 4540044 LUBSIUMAHKLQEX-FQEVSTJZSA-N 387.391 4.091 0 40 GIAB COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc12 4698896 WPHOIXBXVMGTSL-XDHOZWIPSA-N 376.387 4.080 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)CC(C)C)c2ncnn21 4816906 CTMBZWXJWFAMPX-WOJBJXKFSA-N 390.487 4.400 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3sc(C)cc23)cc1Cl 5017215 GEMLWIJLDBAKGJ-UHFFFAOYSA-N 379.894 4.393 0 40 GIAB Cc1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1N1CCCC1=O 5329299 OWFPUTGEKRAVFI-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB Cc1cc(C(=O)C[S@@](=O)c2ccc(Cl)cc2)cc(C)c1OC(=O)N(C)C 5361942 RELDGQPIDIWDMV-SANMLTNESA-N 393.892 4.008 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 5788720 DNYANBXDYNDVFA-LTCHJCHUSA-N 382.548 4.162 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C)c4C)c3)C(=O)[C@@H]2C1 6035079 RKKNHKGQYSVHOI-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB Cc1ccc([C@]23CCC(=O)N2[C@@H](C(=O)Nc2cccc(C)c2C)CS3)cc1 6509928 NEMDAYCMPOSRRX-DENIHFKCSA-N 380.513 4.141 0 40 GIAB Cc1cc(=O)c(C(=O)OCc2cccc(Cl)c2)nn1-c1ccccc1Cl 6653993 FJLGGEPCMQBWAN-UHFFFAOYSA-N 389.238 4.205 0 40 GIAB COc1ccc2sc(N3C(=O)C[C@@H](Cc4cc(C)cc(C)c4)C3=O)nc2c1 6732606 GTUUZHYQDQDFDJ-OAHLLOKOSA-N 380.469 4.044 0 40 GIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCc2ccccc2C1 6944192 PWBZMFQPQLROFI-UHFFFAOYSA-N 386.826 4.431 0 40 GIAB CCCCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1 7168019 QKDSHQWEGXWCTJ-DTQAZKPQSA-N 390.439 4.218 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 7927183 OJBWWFHFPWXKIX-HNNXBMFYSA-N 378.925 4.330 0 40 GIAB COc1ccccc1OCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12 7988517 YIZBMMJNMWSYOS-UHFFFAOYSA-N 399.450 4.114 0 40 GIAB Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(C)o3)SC2=S)c(Cl)c1 8369832 PRLKDMFZFNNZPC-RIYZIHGNSA-N 392.889 4.096 0 40 GIAB O=C([C@H](Sc1nnc(-c2ccc(F)cc2)o1)c1ccccc1)N1CCCC1 8704054 RPRBDEHAICGULC-QGZVFWFLSA-N 383.448 4.332 0 40 GIAB COc1cccc(C(=O)NC[C@@H](c2ccsc2)N2CCCCCC2)c1OC 8863007 FTMBSGWCWCCWCD-SFHVURJKSA-N 388.533 4.112 0 40 GIAB CCCN1C(=O)CCc2cc(NC(=O)c3ccccc3Br)ccc21 9107222 LWXAKAPEAINXLP-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB Cc1nnc(S[C@@H](C(=O)Nc2ccc(Cl)cn2)c2ccccc2)s1 9194141 CPNCAWJXJXWXHK-CQSZACIVSA-N 376.894 4.367 0 40 GIAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)C(=O)c1ccccc1 9591126 FBBVWYZQQJARPW-LPHOPBHVSA-N 387.435 4.007 0 40 GIAB CC[C@H](C)c1ccc([C@H](NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1 9794137 CQKYFNMPOCOXEC-GHTZIAJQSA-N 395.551 4.219 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCSCc1ccccc1F 10282502 MZINXRRIWKPHRV-LJQANCHMSA-N 377.481 4.041 0 40 GIAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccccc2F)cc1 11116559 RHLPGRBMYLZJCC-UXHICEINSA-N 397.475 4.342 0 40 GIAB Cc1nc2c(SCC(=O)NCc3ccco3)nnc(-c3ccccc3)c2s1 12232796 CHWYMIUJXXRVIV-UHFFFAOYSA-N 396.497 4.063 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)cc1C 12293515 ZHVDRMZGFHRTSL-PKTZIBPZSA-N 395.543 4.304 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cnc3ccccc3c2)c1 12777023 MLARASODBBUFQM-UHFFFAOYSA-N 389.484 4.493 0 40 GIAB CN(Cc1nc2ccccc2s1)Cn1nc(-c2ccccc2F)n(C)c1=S 12990352 YRHPNQOQGPEMCJ-UHFFFAOYSA-N 399.520 4.456 0 40 GIAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 13007967 CJFGBWDFFSDROT-NRFANRHFSA-N 387.501 4.204 0 40 GIAB Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 14167594 JUPFWBIJRFCBRB-QGZVFWFLSA-N 386.542 4.179 0 40 GIAB C[C@H]1Oc2ccccc2N(CC(=O)Nc2ccccc2-c2cccs2)C1=O 14201669 RZUHSTKCBHAQGK-CQSZACIVSA-N 378.453 4.168 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@](Cc2ccc(-c3ccccc3F)cc2)(C(N)=O)C1 19081136 OTIYZNUIELRRKP-XMMPIXPASA-N 396.506 4.175 0 40 GIAB O=C(NCCn1ncc(-c2cccs2)c1-c1ccncc1)[C@@H]1CC=CCC1 19344628 QOICNWZKROAUGH-QGZVFWFLSA-N 378.501 4.146 0 40 GIAB Nc1cc2ccccc2nc1[C@H]1CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1 19376209 NQRBVMRLLFRXAI-KRWDZBQOSA-N 399.498 4.032 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19498462 QUMAKOVTXJMSSU-DEOSSOPVSA-N 378.516 4.049 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc(C2CCN(C(=O)C[C@@H]3CCCO3)CC2)n1 19691869 QUPQTPVFCDRUQG-QFIPXVFZSA-N 396.506 4.395 0 40 GIAB O=C(c1ccccc1)N1CCC[C@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 19703661 HHPOSLVSTNLABE-NRFANRHFSA-N 379.435 4.148 0 40 GIAB Cc1nc2c(C)cccn2c1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 19716779 AGUPFNKTUOLNNB-SFHVURJKSA-N 391.471 4.090 0 40 GIAB Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCc2ccccc2C1 19793726 XFVMFHZRNDWCKB-UHFFFAOYSA-N 383.289 4.157 0 40 GIAB Cc1ccccc1Nc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1 19849851 DDDVZVJBSXFFEB-UHFFFAOYSA-N 392.528 4.153 0 40 GIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 19929229 XKSMFOURAPWAMD-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCC)c(OCC)c2)cc1 20039325 STPRLTGEBDFYPQ-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 20484091 AIQLKDREGHDYMP-IBGZPJMESA-N 384.476 4.020 0 40 GIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@H]2c2ccccc2)cc1 24929627 LIZRCKFUZDKBAC-JTHBVZDNSA-N 392.499 4.192 0 40 GIAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C3CCCCCN3C2=O)cc1 27525560 PPFAFDYNJRJLJB-XDJHFCHBSA-N 390.439 4.070 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccc(Cl)o2)c1)c1ccc2c(c1)OCO2 27598055 JCQUWCZWGRIVNH-UHFFFAOYSA-N 384.775 4.166 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1 29475907 ZICPTNWGKYFBTA-OAQYLSRUSA-N 394.471 4.387 0 40 GIAB O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1cc(F)c(F)cc1Cl 32647673 KHMBYFRCTQJQRS-UHFFFAOYSA-N 383.185 4.164 0 40 GIAB O=C(/C=C/c1ccccc1Cl)OCc1cc(=O)n2c(n1)sc1ccccc12 32859667 YTYUTOADJSBYCS-MDZDMXLPSA-N 396.855 4.319 0 40 GIAB CCOC(=O)c1cc(NC(=O)CSc2ccc(OC)cc2)ccc1Cl 38773247 GXUYQCQUSUPCLK-UHFFFAOYSA-N 379.865 4.256 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Cl)cc2C(C)(C)C)C[C@H]1C(=O)O 42783130 NCISTJOFGQXFNU-ZFWWWQNUSA-N 397.899 4.479 0 40 GIAB O[C@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2cccs2)o1 48339992 KMUHYAHUETVWOQ-CYBMUJFWSA-N 382.894 4.121 0 40 GIAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)CCC(=O)c1ccc(F)cc1 48375177 KOHHIFZILBNKGS-UHFFFAOYSA-N 393.462 4.032 0 40 GIAB CN(C(=O)c1csc(-c2ccsc2)n1)C1CCN(Cc2ccncc2)CC1 58139361 VUTQPTYGFUKPFC-UHFFFAOYSA-N 398.557 4.003 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)N1CCc2cc(Br)ccc21 58162631 UICSGZNGTQOGCW-HNNXBMFYSA-N 394.357 4.176 0 40 GIAB CCOc1cc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1O 59459454 AINXKAJXWYDLJH-INIZCTEOSA-N 399.497 4.227 0 40 GIAB COc1cccc(-c2noc(Cc3nnc(-c4cccc(Cl)c4)o3)n2)c1OC 65185563 TXZONJAOTXYGRI-UHFFFAOYSA-N 398.806 4.048 0 40 GIAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)c[nH]c12)NCc1ccccc1 71328182 IUCZVNYBLKCSSZ-UHFFFAOYSA-N 392.459 4.173 0 40 GIAB CCS[C@@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(Br)cc2C)C1 72305263 HSJTYKXMCBXAAS-HUUCEWRRSA-N 385.371 4.302 0 40 GIAB COc1cc(COCC2CCN(C(=O)Nc3cccs3)CC2)cc(OC)c1 77191471 WGKMICKPOBWWPL-UHFFFAOYSA-N 390.505 4.226 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCc2cccc(Br)c2)C1 89212687 YUSYSDWSIRTGEE-HNNXBMFYSA-N 383.330 4.186 0 40 GIAB O=C(/C=C/c1cccs1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607117 WYHMKTNJSIBBMN-BQYQJAHWSA-N 378.501 4.451 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N[C@H]2CCO[C@H](CC(C)C)C2)c1Cl 95991277 NYXAFAYCJBDPBN-UAEOLWBESA-N 381.948 4.368 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(Cc4ccccn4)CC3)cc21 96099931 RHFAQTDNOWXJKZ-UHFFFAOYSA-N 383.499 4.410 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@H]2CCC(C)(C)C[C@H]2C)cc1C 97011857 WKNULBMHGIEMQR-ZBFHGGJFSA-N 381.542 4.093 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)O)(c2ccc(C(F)(F)F)cc2)CC1 98213979 LWVQAICVMJGOFY-UHFFFAOYSA-N 387.398 4.449 0 40 GIAB Cc1ncc(CN2[C@@H]3CC[C@H](C3)[C@@H]2COc2cccc(C(F)(F)F)c2)cn1 100112720 NCTYQIORPXTQPL-SUMDDJOVSA-N 377.410 4.236 0 40 GIAB CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)Cc2csc(-c3nnc[nH]3)n2)cc1 105647289 MKABJYUTNADWAO-KRWDZBQOSA-N 395.532 4.132 0 40 GIAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 113940164 HAYYUIMCNDOPFW-CQSZACIVSA-N 394.924 4.257 0 40 GIAB CC1(C)OC[C@H]([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O1 123282236 POPWCUOLVRXTBA-ZLGYYUPXSA-N 390.564 4.337 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529257 PXNNOTNHODLLFS-AEEUIGNNSA-N 381.495 4.112 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 222803595 ZUUOSTODZIFVEP-OALUTQOASA-N 393.468 4.032 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)nc1 222908645 QEECSACFGIURKG-LEWJYISDSA-N 391.544 4.204 0 40 GIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCCC1=CCCCC1 222979252 NMHQFWUBZFHHCH-SFHVURJKSA-N 386.536 4.219 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 222984104 UYAHMLRAJOTALK-NRFANRHFSA-N 380.488 4.336 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 223075710 WAWYOFURTKCNFV-SFTDATJTSA-N 398.576 4.397 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223181559 GZYUKBVHOGDUOQ-FQEVSTJZSA-N 386.923 4.053 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 223199297 JQSOSAYKQJKEDC-ZIAGYGMSSA-N 377.868 4.310 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1C 223341175 RESWMCREVSDNMH-VQTJNVASSA-N 380.517 4.286 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2Cl)c(Cl)c1Cl 223717834 HALPEVVMCMIHGU-UHFFFAOYSA-N 394.707 4.476 0 40 GIAB Cc1cccc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)c1C 223934905 HYVGAMXORHQSEH-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)C2(c3ccccc3)CCOCC2)cc1 224595056 FYYRAPZYBUHOEQ-UHFFFAOYSA-N 381.516 4.271 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccc1CN1CCCC1 224788422 MAXKERHAHKVGSX-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CC(C)c1ccccc1N(CCCC(=O)NCC1CCCCC1)S(C)(=O)=O 224840385 DQSQUHSOGUSLTN-UHFFFAOYSA-N 394.581 4.053 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225163180 XAQGYVXHZAQOCZ-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(OC)cc1OC)c1ccc(OC)c(OC)c1 225718354 WDDOVXJQWQIRLX-OAHLLOKOSA-N 390.505 4.159 0 40 GIAB COc1cc(C=O)cc(CSC)c1OC(=O)c1ccc(Br)cc1 226288810 GNDXQZVHGDEIOD-UHFFFAOYSA-N 395.274 4.352 0 40 GIAB Cc1ccc2c(C)c(C(=O)N3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)oc2c1 257303583 SHUZLYYPRHOGJD-REWPJTCUSA-N 379.456 4.094 0 40 GIAB CCCNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 257332370 XWZDIJXTISVZRR-UHFFFAOYSA-N 385.479 4.367 0 40 GIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C(C)C)cc2)CC1 408629269 TYPJVNZUCULTKT-UHFFFAOYSA-N 379.504 4.121 0 40 GIAB CCCCCC1=NN(C(=O)COc2cc(C)cc(C)c2)[C@](O)(C(F)(F)F)C1 408948711 DFJAVURDTOYGKT-GOSISDBHSA-N 386.414 4.102 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3C[C@@]34CCOC4)n2)cc1 554790432 HNCVKHWCXGCMNX-LAUBAEHRSA-N 376.416 4.275 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@H](Cc2ccnc(Nc3ccccn3)c2)C1 585293192 RVSCQVAKPNWRFU-MHNQQFQPSA-N 399.498 4.110 0 40 GIAB C[C@H](C(=O)NCC1(c2cccc(OC(F)(F)F)c2)CCC1)c1ncccc1F 655254654 OGVRZPCZAGXJOZ-ZDUSSCGKSA-N 396.384 4.461 0 40 GIAB Cc1ccccc1CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1ccccc1OC(C)C 1565552593 OEUXWWKEQWSRPQ-VXKWHMMOSA-N 378.516 4.158 0 40 GIAB Cn1nc(-c2ccccn2)cc1CNC(=O)NC(c1ccccc1)c1ccccc1 1775966794 ZONQQANTAHIUTP-UHFFFAOYSA-N 397.482 4.071 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)Nc1ccc2c(c1)OCO2 1775967374 OVSKCYKNZWWWLB-CYBMUJFWSA-N 388.470 4.060 0 40 GIAB Cn1c(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)nc2ccccc21 634528 PSPOHMNFXJRTGG-UHFFFAOYSA-N 386.363 4.159 0 40 GIAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(Br)o1 861584 SGHJZZATRAQWOU-UHFFFAOYSA-N 384.189 4.498 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 890720 SJEKSVJFVXTJLM-LLVKDONJSA-N 399.438 4.178 0 40 GIAB COc1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)c1 929998 FKKVEAVIAPJIJP-UHFFFAOYSA-N 382.441 4.011 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3 930015 GKPKXORCMQARTA-UHFFFAOYSA-N 396.468 4.401 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccco1 2394695 CFZHPKRKUOGHPH-UHFFFAOYSA-N 383.260 4.113 0 40 GIAB O=C(NCc1ccco1)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 2725483 OPEZMYLQAAHQGQ-UHFFFAOYSA-N 397.136 4.073 0 40 GIAB O=C(COc1ncnc2ccccc12)Nc1ccc(OCc2ccccc2)cc1 3266874 SEIJETFQJJCSKN-UHFFFAOYSA-N 385.423 4.226 0 40 GIAB CCC[C@H](CNC(=O)COC(=O)c1cccn1C)c1ccc(Cl)cc1Cl 3337824 KBPWQBPVNXRNCV-CYBMUJFWSA-N 397.302 4.189 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1c(C)noc1C)c1ccccc1 3564121 FGJVGNKMQLHLOE-HXUWFJFHSA-N 394.427 4.145 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 4123053 KNDZNEZBIPHKOL-UHFFFAOYSA-N 397.544 4.367 0 40 GIAB COc1cc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)cc(OC)c1 4356436 SEGGABQYLRREJX-UHFFFAOYSA-N 399.447 4.031 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 4445161 VLZWOSVLNZXDKB-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB CCc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(F)cc3)nc1n2C 4856327 UTFYEDTWPCLMPV-UHFFFAOYSA-N 380.448 4.193 0 40 GIAB CCC(=O)O[C@]1(c2ccccc2)CCN(CCC(=O)c2ccccc2)C[C@@H]1C 5046337 MZORJBGOVRTVQW-YADARESESA-N 379.500 4.450 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 5184550 IPKACNNQUALZRE-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 5206376 APOWKQRGCOAELK-HNNXBMFYSA-N 380.753 4.252 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)c1 5598826 RCHMJKJNMZTRFP-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(Br)ccc2Cl)c1 5610294 VXMOEGKAFLEQBJ-UHFFFAOYSA-N 382.641 4.450 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)c1 6026313 UKPSMNMDUQMNGZ-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1 6067052 MJWMOFWOBZFOPW-GOSISDBHSA-N 380.513 4.485 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1cc(F)ccc1F 6578880 JZDIXQUOFHFBFF-UHFFFAOYSA-N 381.378 4.356 0 40 GIAB Cc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 6670156 HFBMUNLKXRJFSV-XMSQKQJNSA-N 388.448 4.138 0 40 GIAB CCCCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 6778546 ZELLBMXLXUCQTG-UHFFFAOYSA-N 386.561 4.439 0 40 GIAB C[C@@H]1CN(C(=O)CCC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2S1 6857704 VOABWBCRINWCIZ-APWZRJJASA-N 394.540 4.488 0 40 GIAB CN(C)c1ccc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1 7388682 FSDFHYDZMZHDAG-UHFFFAOYSA-N 377.282 4.311 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)o1 7655509 OBANIEXNQOFJDW-UHFFFAOYSA-N 393.827 4.269 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ncc(Cl)cc1Cl 7735833 QRURNDZGEHTOLX-QMMMGPOBSA-N 385.272 4.123 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCc1nc(-c2ccc(Cl)cc2)no1 7798619 KBABXBPUVVUZFP-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 8033664 BTNOTTWCQOLBMJ-UHFFFAOYSA-N 392.480 4.228 0 40 GIAB COc1ccc(OC)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 9063383 ATOOQLPGXWIKND-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccccc1COc1ccccc1 9379184 QHYFVWCGPYWIRM-UHFFFAOYSA-N 385.467 4.435 0 40 GIAB COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10335590 SQPYESFRKOVKBQ-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N[C@@H]1CCCc2nc(-c3ccncc3)ncc21 12254344 ISCZRFBRQXPEDR-LJQANCHMSA-N 392.890 4.318 0 40 GIAB COc1ccccc1C1(O)CCN(C[C@@H](O)c2ccc(Cl)c(Cl)c2)CC1 12292335 PQPWQFOCVPWBHV-GOSISDBHSA-N 396.314 4.019 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)[nH]n2)cc1OC 12535433 YTSJLABDEBKBDI-IBGZPJMESA-N 377.444 4.071 0 40 GIAB CCc1noc(C)c1C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1 12768898 GAFPBCPXNZQIML-UHFFFAOYSA-N 385.445 4.044 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(F)cc1)C1CC1 12771748 WVLSXXVMTGAAGF-UHFFFAOYSA-N 389.370 4.078 0 40 GIAB C[C@H]1CCCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)C1 12773116 KBLRCTJHXCLRNB-UONOGXRCSA-N 393.940 4.434 0 40 GIAB CSc1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1 12776652 KCPVLEKVOABWHC-UHFFFAOYSA-N 399.541 4.088 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 12788161 JTARFXHTCGATKZ-MRXNPFEDSA-N 397.327 4.484 0 40 GIAB Cc1ccc(-c2noc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)n2)cc1 12900717 KIBLTRMXKDBGFT-UHFFFAOYSA-N 387.226 4.110 0 40 GIAB COc1cc(C(=O)NCCc2ccccc2)cc(OC)c1OCc1ccccc1 12901276 OSHODOMMSFADQJ-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)C1CCCCC1 14183239 VJEGCASUXGIXOD-UHFFFAOYSA-N 382.485 4.279 0 40 GIAB O=C1C[C@@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082780 PBEKWFKVOTZLCW-AWEZNQCLSA-N 383.400 4.432 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N[C@@H](C)c2ccccc2C)c(OC)c1 15367079 BEYUVOVOQMVXOX-LAUBAEHRSA-N 382.504 4.027 0 40 GIAB COc1ccc2o/c(=N\c3cccc4ccccc34)c(C(=O)NC(C)=O)cc2c1 16890404 HKSODEZRCCGBAP-BZZOAKBMSA-N 386.407 4.103 0 40 GIAB Cc1noc(C)c1Cc1c(C(=O)Nc2nc3c(s2)CCCCC3)noc1C 19580996 ZJFPVRCWWCHILR-UHFFFAOYSA-N 386.477 4.156 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1 19929061 JXRDMQOGXULYQE-XBXARRHUSA-N 391.298 4.478 0 40 GIAB O=C(O)Cc1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 20143636 SJRYZVSMOUTPNR-UHFFFAOYSA-N 399.402 4.339 0 40 GIAB CC[C@@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1OC)c1ccc(OC)cc1 20482155 ACULMYQMAKOKGW-PMXLPMHFSA-N 385.460 4.002 0 40 GIAB O=C(Cc1cnc(-n2cccc2)s1)NCCc1ccc(Cl)cc1Cl 20745149 CFIHDRSTSPFNRM-UHFFFAOYSA-N 380.300 4.142 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)c3c(-n4cccc4)sc(C)c3C)ccc21 25154062 CJNKGBAIAKCQHI-UHFFFAOYSA-N 379.485 4.317 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)s1 25903560 VGASGULFBGJCKI-SFHVURJKSA-N 383.494 4.384 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cn2cc(Br)cn2)o1 27980885 BZLLHHNMHVTXAF-UHFFFAOYSA-N 386.249 4.028 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(C)C[C@@H]1c1ccccc1 30030514 AYNNPJPETARWKE-QGZVFWFLSA-N 399.560 4.170 0 40 GIAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccccc1F 32103580 CTOCSEHOAQWGTH-INIZCTEOSA-N 382.370 4.308 0 40 GIAB O=c1[nH]c(CSC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c12 32778772 LSDZFSNBYISTGG-ZDUSSCGKSA-N 376.478 4.203 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1sc2nc(C3CC3)nc(C)c2c1N 32929467 WDMXPMRYZSDMHZ-UHFFFAOYSA-N 388.880 4.374 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)[C@@H](CC(C)C)NC(N)=O)cc2)c1 32997811 JDVGRAWEVKUXJC-GOSISDBHSA-N 385.533 4.476 0 40 GIAB Cc1ccccc1NC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4 35311082 NYWACGGFTYOBAZ-UHFFFAOYSA-N 377.425 4.321 0 40 GIAB Cc1ccc(-c2nc(N3CCCCC3)sc2C(=O)NC[C@H]2CCCO2)cc1 36293491 XDJBUQDUZJNVIN-QGZVFWFLSA-N 385.533 4.018 0 40 GIAB CCn1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)cn1 36613573 DFJYOOAYUKTRGY-UHFFFAOYSA-N 388.475 4.204 0 40 GIAB COc1ccc([C@@H]2SCC(=O)N2Nc2ccccc2)cc1Br 39377172 FMTQKOVIBHOSPH-INIZCTEOSA-N 379.279 4.059 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCCOc2ccccc2)cc1 41082762 SYQXMWFEGHQYTL-XLNRJJMWSA-N 385.419 4.489 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 42380096 WJUYUTWWUPHADC-CQSZACIVSA-N 397.475 4.373 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(F)cc2F)c(OC)c1 44917102 IVCZVWDZHWLFJD-CQSZACIVSA-N 385.370 4.291 0 40 GIAB O=C(NCCc1cccc2cccnc12)c1cccnc1Nc1cccc(F)c1 45059576 WFFMSOWPWBJKBR-UHFFFAOYSA-N 386.430 4.485 0 40 GIAB CCN(CC)Cc1cccc(CNC(=O)c2cc(-c3csc(C)n3)c[nH]2)c1 54032352 JXRSBLMJMFQURX-UHFFFAOYSA-N 382.533 4.218 0 40 GIAB Cn1cccc1[C@H]1CCCN1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 57331869 ZYKGIYTVZNLIGU-OAHLLOKOSA-N 396.541 4.389 0 40 GIAB COc1ccc(CCN2CCc3c([nH]c4cc(C)cc(C)c34)C2=O)cc1OC 68605301 UGIJBSWPBBZSNZ-UHFFFAOYSA-N 378.472 4.043 0 40 GIAB Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1ccc(F)cc1F 71326487 MUHKDIXJGMSINL-UHFFFAOYSA-N 387.455 4.314 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cccc2cccnc12)N1CCCCC1 71981172 AKAADEQGDPSWEN-NRFANRHFSA-N 389.499 4.200 0 40 GIAB CCOc1ccc(CCNC(=O)[C@@]2(C)CCc3ccccc3C2)cc1OCC 72302656 QFMMFEKIXQSFAK-DEOSSOPVSA-N 381.516 4.338 0 40 GIAB COc1ccc(CN2CCC[C@H](c3cncc(-c4ccc(CO)cc4)n3)C2)cc1 72359293 KDBCUGBDQPDWBA-NRFANRHFSA-N 389.499 4.024 0 40 GIAB Cc1[nH]c2ccc(Cl)cc2c1C(=O)N1CCCN(C(=O)OCC(C)C)CC1 95433617 YOWKNZSHHXHDTO-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NC2CC2)c2ccccc23)o1 96052980 FINCLUIYFNHMPE-GOSISDBHSA-N 378.516 4.278 0 40 GIAB CC[C@@H](CO)NC(=O)c1cc(-c2csc(-c3ccccc3)n2)n2ccccc12 96266769 SCZQVQFXISQDBV-INIZCTEOSA-N 391.496 4.231 0 40 GIAB CCSc1nc2n(n1)[C@H](c1cccc(OC)c1OC)C1=C(O)CCCC1=N2 102673221 GHUWNBFDSLPIAF-MRXNPFEDSA-N 386.477 4.079 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 136529635 QVXBZUTYKSLXBB-IYBDPMFKSA-N 394.858 4.356 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1C 136695167 NKLBZJSIFCGONX-YJLNNSPDSA-N 390.483 4.481 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529261 RMCAGPMISDBGBY-AUNZGGSSSA-N 381.495 4.112 0 40 GIAB COc1ccc([C@@H]2CCCCN(C(=O)C(=O)c3c[nH]c4ccccc34)C2)cc1 208003536 IVXFNSFKDSQPHM-QGZVFWFLSA-N 376.456 4.156 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1ccc(C)c(C)c1 219519299 HILBJFXSBSRRMI-JXFKEZNVSA-N 383.488 4.498 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1C 222659161 JYDMERPAVDSCLU-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222710855 JNVQQJJNBXVOJN-XJKSGUPXSA-N 375.852 4.146 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 222979228 BQGXIDDKFOBQGC-HXUWFJFHSA-N 396.531 4.179 0 40 GIAB CCc1cc(S(=O)(=O)Nc2ccc(Br)c(C)c2)ccc1OC 223680174 CYMDQJSKVUUFQF-UHFFFAOYSA-N 384.295 4.129 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224252021 DYRSUTSCNJGSTG-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB COc1ccccc1C(=O)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225242237 OUPAVWGGDQIOEP-LDADJPATSA-N 397.431 4.072 0 40 GIAB O=C(COc1cccc2c1CCCC2)Nc1ccccc1C(=O)N1CCCCC1 225491112 VJAUJLFYIRSKAU-UHFFFAOYSA-N 392.499 4.209 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)c1 225492228 WVJTWSBKZSNADJ-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)CC(C)(C)O2 225676210 MRALKHGLXNYGRU-GOSISDBHSA-N 397.544 4.286 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225699780 HMYZSKGNRDIYHK-NRFANRHFSA-N 398.572 4.419 0 40 GIAB S=C(Nc1nc(Cl)cc(Sc2ncccn2)n1)NC1CCCCCC1 226011433 KYSCKMTZLDEDHI-UHFFFAOYSA-N 394.957 4.080 0 40 GIAB CN1CCCC[C@@H]2N(C(=O)c3cncc(Cc4cccc(F)c4)c3)CCC[C@@]21C 257247825 JARWRXQXKYTYCK-UPVQGACJSA-N 395.522 4.291 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cncs3)o2)c1 257322645 WGUSJAXMEHRCQD-QGZVFWFLSA-N 383.473 4.098 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)nc1 260759296 FYBOVJHZYROGGX-UIAACRFSSA-N 375.501 4.165 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(CN2CCOCC2)cc1 408576452 YAIMQESPEHXIBN-ACCUITESSA-N 388.467 4.431 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1C 408656092 HGBZAHBNBFWQOV-NKXUHPISSA-N 377.440 4.232 0 40 GIAB N=C1NC(=O)/C(=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(Cl)c2)S1 408894377 HYROQRXRRIWDGY-JYRVWZFOSA-N 393.251 4.351 0 40 GIAB CC(C)(C)SCCNC(=O)CSCc1cccc(Br)c1 408926026 MYDVYLQEHQTKDZ-UHFFFAOYSA-N 376.385 4.330 0 40 GIAB CCOC(=O)C1=C(C)N=C(SC(C)C)N[C@H]1c1cccc(Br)c1 408988603 IMPMOLXNKAUAKT-HNNXBMFYSA-N 397.338 4.428 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1 409233222 DRGKYZPDLCGKAG-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)c2n[nH]cc2c1 517764367 NREZOPXTBPEVTA-GOSISDBHSA-N 387.443 4.289 0 40 GIAB CN(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1cccc(O)c1Cl 646207260 LSXXQCABZLVDLD-UHFFFAOYSA-N 394.902 4.383 0 40 GIAB Cn1ccc2c(C(=O)N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@@H]43)cccc21 656419003 OCESMASUNHSZLI-SXPAWZJZSA-N 399.538 4.161 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1ccccc1Cl 675008362 ULPCPUVPRHSNPE-CYBMUJFWSA-N 399.946 4.142 0 40 GIAB Fc1ccc2nc(N3CCO[C@@H](c4cccc(OC(F)(F)F)c4)C3)oc2c1 1186633838 XBBDOAFYZTZFQA-MRXNPFEDSA-N 382.313 4.443 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2cccs2)o1 1888978169 UXSULXYMVQVMBH-CQSZACIVSA-N 377.462 4.089 0 40 GIAB CCc1nn2cc(C(=O)c3cc(C)ccc3O)cnc2c1-c1ccc(F)cc1 1350472 LYYLFDLQHLZBGK-UHFFFAOYSA-N 375.403 4.343 0 40 GIAB CC(C)Oc1ccc([C@H](CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1 2452678 SJDOTOZGBIAZHZ-JOCHJYFZSA-N 386.511 4.203 0 40 GIAB COc1cc(C(=O)N2CCc3ccccc32)ccc1OCc1c(C)noc1C 2627832 CCKCMNGQHYAYIH-UHFFFAOYSA-N 378.428 4.082 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1Cl 3334891 UECCNMGNZHRNEQ-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc3ccccc3n2)c(C)n1Cc1ccco1 3537689 UNMXKGZJTKMJSW-UHFFFAOYSA-N 388.423 4.334 0 40 GIAB O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 3886892 UKOJUVASVIYOAQ-AWEZNQCLSA-N 383.757 4.120 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1cccc(F)c1 4518658 VETJNWQDMKDKJI-UHFFFAOYSA-N 399.495 4.309 0 40 GIAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1 5093959 XHCYPRGTGGSQPM-OAHLLOKOSA-N 395.484 4.203 0 40 GIAB COc1cccc(NC(=O)[C@H](SC(=S)N2CCCC2)c2ccccc2)c1 5247114 LCQHYXSBMXEEGE-GOSISDBHSA-N 386.542 4.489 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1 5352502 DHKWCTUHPRXWKA-QGZVFWFLSA-N 380.488 4.023 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)c1ccc2c(c1)CCCC2 5391689 PJKDJIKFYBDCQR-UHFFFAOYSA-N 378.501 4.133 0 40 GIAB Cn1ccnc1SCc1nc2ccccc2c(=O)n1-c1ccccc1Cl 5907496 WRYFMZBXJFDQLN-UHFFFAOYSA-N 382.876 4.065 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(Br)cc1Cl 5936748 GXFXNEFEZCYLTD-NSHDSACASA-N 380.669 4.459 0 40 GIAB CCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccccc1F 6757306 RUNJNMQEPQYUMA-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3ccc(Br)cc3)c2C)cc1C 6815976 PQTLVTKRUWSZMI-UHFFFAOYSA-N 385.265 4.207 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 6887268 TYFPWBXFUTYRDY-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(Br)cc1 7069642 OQALKHFQFSCLKS-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB O=c1c2c(-c3ccccc3)csc2ncn1Cc1nc(-c2ccccc2)no1 7313463 LYLNUINJWZXDAB-UHFFFAOYSA-N 386.436 4.223 0 40 GIAB CCOC(=O)Nc1ccc2c(CN(C)Cc3ccc(F)cc3)cc(=O)oc2c1 7786258 GMSZLWZDMAQCSA-UHFFFAOYSA-N 384.407 4.133 0 40 GIAB Cc1csc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12 8076283 VJGMZJHQEQNBJU-OAHLLOKOSA-N 382.514 4.011 0 40 GIAB COc1ccccc1-c1nn(CN(Cc2ccc(F)cc2)C2CC2)c(=S)n1C 8151436 WBCYCOLQAQWTKC-UHFFFAOYSA-N 398.507 4.388 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)N[C@@H]1CCCc2ccccc21 8394574 GDIKUOXBZAENFX-HXUWFJFHSA-N 390.439 4.105 0 40 GIAB CC1(C)COc2cc(NC(=O)COc3ccc4ccccc4c3)ccc2NC1=O 8959136 UYOYZISSIADCCU-UHFFFAOYSA-N 390.439 4.214 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)(C)C 9190072 VURQAAMVHAWPLQ-MRXNPFEDSA-N 379.460 4.331 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc2cc(Cl)ccc2nc1C 10088182 FYORTJHWHTWBPB-UHFFFAOYSA-N 381.863 4.182 0 40 GIAB CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 10585537 UGVPMLGXWLFCEG-CQSZACIVSA-N 382.460 4.127 0 40 GIAB O=C(COC(=O)c1cccc(F)c1)c1cccc(NC(=O)c2ccccc2)c1 11565745 WSGYZCWMCZDEBG-UHFFFAOYSA-N 377.371 4.118 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccc(F)cc1 11886023 RNBZSTASEGQELG-QPJJXVBHSA-N 381.197 4.274 0 40 GIAB CCc1cc(C(=O)N2CCC[C@H](c3nc4ccccn4c3NC(C)(C)C)C2)no1 12128145 JGCOWVZTNUGQBB-HNNXBMFYSA-N 395.507 4.115 0 40 GIAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2c1[C@@H](c1ccc(O)cc1)CC(=O)N2 12276233 KZWVOYUKNNYCSD-CQSZACIVSA-N 398.871 4.394 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1ccc(N(C)C)cc1 12536352 GJGQKLJAHVVHEW-LBPRGKRZSA-N 386.452 4.061 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(Br)cc1 12575093 LFAXXHBSTAKRQR-PKOBYXMFSA-N 385.305 4.206 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1 12604427 OSLFCTYKISXHPF-UHFFFAOYSA-N 392.217 4.349 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)CNC(=O)c2cccc(F)c2)cc1 12938671 BYGCATMLDQLECX-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)c1 13038751 PAAQFVTXOQFAOQ-UHFFFAOYSA-N 380.469 4.249 0 40 GIAB CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C 14427970 BVDVDLCNSDGSRZ-UHFFFAOYSA-N 388.533 4.195 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCCCCC3)cc2)c1 15272530 CLTWQPSVTDWFEK-UHFFFAOYSA-N 387.501 4.087 0 40 GIAB CCCCc1ccc(NC(=O)COC(=O)/C=C/c2cccc(OC)c2OC)cc1 15911855 NXMHOVRNKMXUOX-NTCAYCPXSA-N 397.471 4.242 0 40 GIAB Cc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)sc2c1 15952188 LDNQEMGHSAEQMI-UHFFFAOYSA-N 397.475 4.235 0 40 GIAB O=C(Nc1ccnn1C1CCCCC1)c1cccc(I)c1 15997564 RCHFFETVWXDIQE-UHFFFAOYSA-N 395.244 4.245 0 40 GIAB COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1cccc(F)c1 16085690 KKAWAOZGWFVVTE-UHFFFAOYSA-N 386.491 4.081 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccc(CN2CCCC2)cc1 16102254 FMVPROHNNLUOGX-UHFFFAOYSA-N 392.528 4.039 0 40 GIAB CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16750449 JMEQEOZVMUDIQM-UTKZUKDTSA-N 389.451 4.080 0 40 GIAB COC(=O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccco2)[C@@H]1c1ccccc1 18099985 ITOVSSYSAXUENV-FDRBHKFBSA-N 390.435 4.309 0 40 GIAB c1ccc(OCCCCN2CCC(c3nnc(-c4cccnc4)o3)CC2)cc1 19373499 RYILWMGBHFIOQN-UHFFFAOYSA-N 378.476 4.170 0 40 GIAB CCOc1ccc(CCC(=O)N2CCC[C@H]2c2n[nH]cc2-c2ccncc2)cc1 19533112 ZHOASEZILKBJDT-NRFANRHFSA-N 390.487 4.167 0 40 GIAB Cc1nnc2sc(-c3ccc(CNC(=O)c4cccc5ccccc45)cc3)nn12 20427368 DRJAUBSGAPFAPP-UHFFFAOYSA-N 399.479 4.244 0 40 GIAB O=C(CCC(=O)N1CCc2[nH]c3ccccc3c2C1)Nc1cccc(Cl)c1 20744777 WKOOVCJVEKCIQO-UHFFFAOYSA-N 381.863 4.125 0 40 GIAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1cccc(F)c1 21577159 ATPHUEXYJWLEDY-UHFFFAOYSA-N 375.444 4.082 0 40 GIAB C[C@@H](NCc1ccc(-c2nc3ccccc3s2)o1)[C@H](O)c1ccc(O)cc1 23935781 QTHMKDAEOJUAAD-XCLFUZPHSA-N 380.469 4.474 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2cccc(C)c2C)s1 26047358 JZSFMVADEKUWES-UHFFFAOYSA-N 399.541 4.162 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2)cc1C 27741140 RZUDPEVFZIDYPP-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB O=c1c(Cl)c(Oc2ccc(F)cc2)cnn1-c1ccc(C(F)(F)F)cn1 29161818 HDKNIYGMWDRZSU-UHFFFAOYSA-N 385.704 4.231 0 40 GIAB CC(=O)O[C@@H]1C=C2O[C@@](C)(CC1)[C@H]1CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1[C@@H]2C 33769503 WUKVLOYVYZNWAP-ODTHGOCZSA-N 390.520 4.395 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccnc1 35289510 QPWXHNSQFDTNOJ-UHFFFAOYSA-N 395.532 4.406 0 40 GIAB CC(C)(C)OC(=O)N1CCC(Cc2ccccc2C(F)(F)F)(C(=O)O)CC1 35571441 CUUTZQLOIISSMJ-UHFFFAOYSA-N 387.398 4.350 0 40 GIAB COc1ccccc1C(=O)Nc1nc(-c2ccc(C)cc2)c(NC(C)=O)s1 35671535 KOHURDABRPABMM-UHFFFAOYSA-N 381.457 4.338 0 40 GIAB CCc1cc(C(=O)N2CCC[C@H](C)C2)c2c(C)nn(-c3ccc(OC)cc3)c2n1 36621679 JWQQNQGDERDVFH-HNNXBMFYSA-N 392.503 4.172 0 40 GIAB COC(=O)c1ccccc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1 36635947 BDJVMHNAQOIIKR-UHFFFAOYSA-N 385.803 4.063 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N(C)CCOc2ccc(F)cc2)n1 40104884 KHSVNAKOMLFAQA-UHFFFAOYSA-N 382.439 4.171 0 40 GIAB CC(C)CN1CCC(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)CC1 45462128 LEBNKOUUJQCFKP-UHFFFAOYSA-N 380.536 4.087 0 40 GIAB O=C(O)c1ccc(CN2CC[C@H](c3nnc(-c4ccc(Cl)cc4)o3)C2)cc1 49169396 MMRCTIORGCIXFO-INIZCTEOSA-N 383.835 4.078 0 40 GIAB biogenic,in-vitro CCn1c(SCc2noc(-c3ccccc3O)n2)nnc1-c1ccccc1 58201235 RYLFVFBLOPCDQG-UHFFFAOYSA-N 379.445 4.013 0 40 GIAB Cc1nc(C(=O)N2CCC(c3cccc(Cc4cccc(F)c4)n3)CC2)co1 72350462 DWMCPMPOUSERNV-UHFFFAOYSA-N 379.435 4.128 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 72357908 DRQGVRMGNYHNQM-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB Cc1nc(CNC(=O)[C@H](C)Cc2c(C)noc2C)oc1-c1ccc(Cl)cc1 79076356 ZIVMEBLRUTWHDT-LLVKDONJSA-N 387.867 4.403 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)CS[C@@H]2c1ccc(C(C)C)cc1 79495525 PODKXSSYWDNOSL-LJQANCHMSA-N 387.505 4.302 0 40 GIAB O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1ccccc1 85395640 WBGCLWQQDKRSMJ-RBBKRZOGSA-N 392.499 4.360 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3ccccc3Br)n(C)c12 100878922 XSZAXHMGFJNYRW-HTXNQAPBSA-N 391.290 4.142 0 40 GIAB CCOC(=O)c1c(SCc2ccc(Cl)cc2)[nH]n(C(=O)C(C)(C)C)c1=N 100983770 IGJDUYWLMVMTCP-UHFFFAOYSA-N 395.912 4.104 0 40 GIAB COc1ccc(CCNC(=O)N2CCS[C@H](c3ccccc3F)CC2)cc1 219141987 QRHJWYICWAYKCI-FQEVSTJZSA-N 388.508 4.267 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219327942 KHHGJNMYTPGXJN-OALUTQOASA-N 387.451 4.410 0 40 GIAB CC(C)c1ccc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)cc1 222488611 SDNIBPUBIZUTEH-UHFFFAOYSA-N 380.897 4.112 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3OC)N21 222646902 HSLHXOZSUAVIEN-QTJFZDIUSA-N 399.516 4.087 0 40 GIAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223484338 PCDRBLUYPGATJH-NRFANRHFSA-N 384.495 4.468 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225077834 IRTVHRIVESJOHL-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1C 225556440 RTXFUKVDGOHINO-QGZVFWFLSA-N 375.534 4.347 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCOC2CCCC2)cc1Cl 225620430 XWCTVFRYXFVLNW-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCOc2ccccc2Cl)c(C)c1 225780413 FMUAGGGTPXQXAT-UHFFFAOYSA-N 392.908 4.191 0 40 GIAB Cc1cccc(Nc2ccc([C@@H]3CCCCN3C(=O)Cc3cccnc3)cn2)n1 257218037 DBPRMDAXWKDLEN-FQEVSTJZSA-N 387.487 4.220 0 40 GIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@H](CCc3ccccc3)[C@H](C(=O)O)C[C@H]21 257316505 VFXANMWJESZNSB-LFGUQSLTSA-N 382.456 4.343 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)NCC(C)C 408584256 NNLFOLCQLUOVAO-UHFFFAOYSA-N 388.533 4.305 0 40 GIAB Cc1cccc(NC(=O)COc2cccc(CNc3cccc(C(=O)O)c3)c2)c1 408608201 KUZLJXCNOOMURY-UHFFFAOYSA-N 390.439 4.323 0 40 GIAB COc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 408619156 GHUSUJUQMRHPGI-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB CCOC(=O)N[C@H](CC(=O)Nc1nc2ccc(C)cc2s1)c1ccccc1 408979583 NAAUBFPERODCRH-MRXNPFEDSA-N 383.473 4.421 0 40 GIAB COc1cccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1OC 409138829 IOXSGRMIGFMEIL-NBVRZTHBSA-N 383.469 4.373 0 40 GIAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OC 409141980 KOALPZMHWIOEBW-GZTJUZNOSA-N 391.489 4.329 0 40 GIAB COc1ccc(Cl)cc1C(=O)/N=c1\sc2c(n1C)-c1ccccc1CC2 409198847 LWSLFVSLXJQOHA-XDOYNYLZSA-N 384.888 4.255 0 40 GIAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 409213608 UNHRTVLJZPWGNV-VCHYOVAHSA-N 399.468 4.084 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3cccc(-c4ccc(F)c(F)c4)c3)C2)n1 514995421 NBKBEWKNLDTFLY-OAHLLOKOSA-N 384.386 4.345 0 40 GIAB Oc1nc(=NC[C@H]2CC3c4ccccc4C2c2ccccc23)[nH]c2ccccc12 521062063 ZPOQJJWXYZIROF-UWFASSMRSA-N 379.463 4.467 0 40 GIAB O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc2c(c1)OCC(=O)N2 524735168 BPBOVDZWCCQJIF-GOSISDBHSA-N 395.846 4.091 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H](Oc2ccncn2)C1 575608248 DVMOAESRFYEMTG-NRFANRHFSA-N 387.483 4.069 0 40 GIAB Cc1ccc(C2(C(=O)N3CCC[C@]4(CCN4Cc4cnc(C)s4)C3)CC2)cc1 585102060 OZWSRGWKJGTAFO-QFIPXVFZSA-N 395.572 4.059 0 40 GIAB C[C@H](Oc1ccnc(NC(=O)c2ccn(C3CCOCC3)n2)c1)c1ccccc1 630019119 SHJDSWABPQFWPE-INIZCTEOSA-N 392.459 4.022 0 40 GIAB FC(F)(F)c1cccc(OC[C@@H]2CCN(c3nc4cnccc4s3)C2)n1 1889166634 PQGJFNOIUYUPEN-LLVKDONJSA-N 380.395 4.010 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2ccc(Cl)cc2)c1C 871514 QGYRTKUKKBGPFL-UHFFFAOYSA-N 394.880 4.343 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nc2cc3c(cc2cc1C)OCCO3 928333 XFFIHZXHLOFYFW-INIZCTEOSA-N 386.517 4.198 0 40 GIAB CCN(C(=O)c1cccc(OC)c1OC)c1nnc(-c2ccc(C)cc2)s1 1356370 MZERCMPLXIIZPP-UHFFFAOYSA-N 383.473 4.197 0 40 GIAB CCSc1nnc2n(CC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2282252 BPRNGJIFROPDES-UHFFFAOYSA-N 394.544 4.448 0 40 GIAB CN(C)c1ccc(NC(=O)CSc2ncnc3c2oc2ccccc23)cc1 2416638 VACCKNHMCGXOKQ-UHFFFAOYSA-N 378.457 4.173 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2449580 LTQUOENIDXRBOJ-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(CCC(C)C)c2C)ccc1O 2654965 CJAFZJHAPZHBEW-VQHVLOKHSA-N 399.487 4.305 0 40 GIAB O=C(CSc1nnc(-c2ccco2)o1)NCCc1ccc(Cl)cc1Cl 3321063 DNEDWNPFCNPZFB-UHFFFAOYSA-N 398.271 4.087 0 40 GIAB CCOc1cc(C(=O)OCC(=O)c2ccc(F)cc2)cc(OCC)c1OCC 3344649 WHHLKAOYJAYCDQ-UHFFFAOYSA-N 390.407 4.062 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 3554154 XVIDSQXJWVGRBM-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CCCCC1=NN(C(=O)COc2c(C)cc(C)cc2C)[C@](O)(C(F)(F)F)C1 4163418 ADXFLZVHCLXZJX-GOSISDBHSA-N 386.414 4.020 0 40 GIAB CCOc1ccc2nc3sc(C(=O)Nc4nc(C)cs4)c(N)c3cc2c1 4848825 BOSSEVKWEYGRHN-UHFFFAOYSA-N 384.486 4.448 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1CCc1ccccc1)c1cc(Br)ccc1O2 4877727 MVDAMVYKBUMGJQ-VQIMIIECSA-N 387.277 4.257 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1Cc1ccco1 4923960 HCORAUPANUMKHB-UHFFFAOYSA-N 396.472 4.110 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(F)cc2)cc1OC 5256270 NQDJSVBDLKQRSP-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccc3ccccc3n2)ccc1Br 5848961 IEMVYYZIDPXVAA-UHFFFAOYSA-N 399.244 4.101 0 40 GIAB CCCOC(=O)c1cc(NC(=O)Cn2cc(C=O)c3ccccc32)ccc1Cl 5946729 DVZWYFYTMZSSHF-UHFFFAOYSA-N 398.846 4.313 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)c2oc3ccc(OCC)cc3c2C)cc1 6084967 SMJOVLRTLXGVIY-UHFFFAOYSA-N 397.427 4.334 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@@H]1CCCCC1=O 6469856 JTCDZMIDXWIVMR-OAHLLOKOSA-N 381.259 4.215 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)NC2CCCCCC2)c1 6681166 XTXXOKUMZMZQLC-UHFFFAOYSA-N 392.546 4.026 0 40 GIAB CCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(C(C)C)CC3 6737126 ONLNURLBNNCUSL-UHFFFAOYSA-N 394.544 4.460 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(F)c2)cc1 6915466 NXNCVVGDHQNZHA-UHFFFAOYSA-N 391.398 4.161 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccccc1-c1ccccc1 7235353 VZSIWPNDTQWWQY-CQSZACIVSA-N 378.501 4.479 0 40 GIAB Cc1ccc(F)c(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 7428505 HTQSXTZMVUENMY-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 7759806 CTSOTCMDYNRSMP-NSHDSACASA-N 392.242 4.127 0 40 GIAB CC(C)Cn1nc(C(=O)N2CCC[C@H]2c2cccs2)c2ccccc2c1=O 8229896 HMCJOZNTJAJNRK-KRWDZBQOSA-N 381.501 4.091 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1 8301072 XCMCQONZMAUJGB-FQEVSTJZSA-N 398.503 4.352 0 40 GIAB CCn1c(SCCCOc2ccc(C=O)cc2)nnc1-c1ccc(OC)cc1 8731800 FQDSGMSGLORIAT-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)NCc1ccccn1 8854341 BPIPPIKRIMOKJP-UHFFFAOYSA-N 389.933 4.343 0 40 GIAB Cc1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Cl)cc2C)o1 8915777 IHXZNPGGDMLTQR-KRWDZBQOSA-N 377.868 4.136 0 40 GIAB COc1ccc(C(=O)/N=c2/sc3ccc4ccccc4c3n2C)cc1OC 11847342 FZFCMCOQUIWPQN-QURGRASLSA-N 378.453 4.151 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCc2sccc2C1 12215422 IDGZSBAGWAXCBA-HXUWFJFHSA-N 398.572 4.385 0 40 GIAB COC(=O)c1c(NC(=O)C2=Cc3ccccc3OC=C2)sc2c1CCCC2 12274545 ZISFCOVDSPGUNT-UHFFFAOYSA-N 381.453 4.342 0 40 GIAB Fc1cccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)c1 12322770 QBAOSJGQJKTFOT-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB CCCOc1ccccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 12344770 VQVFFKXWVUTVKQ-UHFFFAOYSA-N 384.495 4.242 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc(C)c1C 12520576 BWUXCWISPQBPSO-UHFFFAOYSA-N 389.521 4.192 0 40 GIAB Cc1nc2cc(N[C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)ccc2o1 12555613 CBXBCRFOMQFLHL-INIZCTEOSA-N 377.488 4.418 0 40 GIAB CCN1C[C@H](CN(C)Cc2nc(-c3ccccc3Cl)no2)Oc2ccccc21 12558003 UXFRELPTIFPTFC-HNNXBMFYSA-N 398.894 4.109 0 40 GIAB C[C@H](N[C@@H](C)c1ccccc1Br)C(=O)Nc1c(F)cccc1F 12624062 GTNMZMCVVZNIAC-QWRGUYRKSA-N 383.236 4.405 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1C 12772825 BHTZJXKEOAVSNL-NRFANRHFSA-N 389.517 4.140 0 40 GIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cnc3ccccc3c2)cc1 12792449 YXSIGHSNPLKLQV-HNNXBMFYSA-N 379.485 4.242 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F 12795222 SPSRXPMVHUGBQF-XVNBXDOJSA-N 392.224 4.401 0 40 GIAB Cc1cc(-c2cnn(CCNC(=O)[C@@H]3CC=CCC3)c2-c2cccs2)on1 13226731 OERSKMBZXQIYQT-OAHLLOKOSA-N 382.489 4.048 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716103 IJHHTVMYOZKBGE-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccc(C(C)(C)C)cc1 15859882 XWMHUGGOMJOXBC-FQEVSTJZSA-N 392.499 4.123 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC[C@@H](C)C3)c(O)n2n1 16690058 RBVJPJMIIFVZRB-BZNIZROVSA-N 392.475 4.158 0 40 GIAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1Cl 17077081 BWNZUKSIXGJUPR-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB CC(C)Oc1ccc(C(=O)NCC(=O)N(C)Cc2ccc3ccccc3c2)cc1 18123824 MYFXGQLQXRSXDM-UHFFFAOYSA-N 390.483 4.015 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 18215816 WQVWVXKKVLWBAG-UHFFFAOYSA-N 378.181 4.249 0 40 GIAB Cc1ccccc1C1(O)CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1 19236917 PIDBBLILCHSRJS-UHFFFAOYSA-N 389.421 4.374 0 40 GIAB Cc1cccc(C2(C(=O)NCc3cccc(N4CCCCC4)c3)CCOCC2)c1 19662247 LKYBRLLQXXNMSG-UHFFFAOYSA-N 392.543 4.350 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 20451653 SEGWARJBIPNQCT-RTBURBONSA-N 396.531 4.124 0 40 GIAB Cc1nc2nc(-c3ccccc3)nn2c(N)c1-c1ccc(Br)cc1 20638543 MQLMTVWNKOBPGM-UHFFFAOYSA-N 380.249 4.111 0 40 GIAB CN(Cc1ccc(Br)cc1)Cn1nc(-c2ccccc2)[nH]c1=S 21189615 FBABFCIDWPCDDA-UHFFFAOYSA-N 389.322 4.460 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(Br)ccc1F 22865093 CFEFFIHVWHEIAY-UHFFFAOYSA-N 391.240 4.077 0 40 GIAB C[C@@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)cc1Cl 25701222 GPIXZGSRIJWWPF-GFCCVEGCSA-N 375.831 4.045 0 40 GIAB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 27631132 XJJBIDDTIZKCAO-FIJLXMTKSA-N 382.500 4.370 0 40 GIAB biogenic,in-vitro COc1ccc(Cl)cc1C(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1 28220309 XSTMSBYWGHFWOC-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCCc3ccccn3)sc2n1 29077279 UZXAAMVBURFWST-UHFFFAOYSA-N 376.485 4.071 0 40 GIAB NC(=O)c1cccc(C(=O)N[C@@H](c2ccc3c(c2)CCCC3)c2cccs2)c1 30574059 FEBLKOZRGVIUIS-NRFANRHFSA-N 390.508 4.245 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@@H]4CCCO4)c(C)c3cc2c1C 30819186 IGOMEAMRKDZFNR-INIZCTEOSA-N 397.471 4.001 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3cccc(C)c3C)no2)cc1 32624173 QVADXKHFQJBAQR-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1oc2ccccc2c1C)N1CCCC1 32721287 KKYIXNFCQMIOGD-IBGZPJMESA-N 378.472 4.317 0 40 GIAB O=c1c2ccccc2c(-c2cccs2)nn1CN1CCC[C@@H](C(F)(F)F)C1 36748479 XRFQQEHITCEHLJ-CYBMUJFWSA-N 393.434 4.357 0 40 GIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O 36851875 GFWFPUWOLSIIOM-FQEVSTJZSA-N 388.389 4.161 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 40040063 HSAWNTXPRHSRSR-INIZCTEOSA-N 383.513 4.303 0 40 GIAB Clc1cccc(-c2cnc(CN(C[C@@H]3CCCO3)C[C@H]3CCCO3)o2)c1 40120157 ZTVKKXPFVHZYAN-HDICACEKSA-N 376.884 4.155 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 44852857 WTRFPUKJOYYXRH-FQEVSTJZSA-N 380.532 4.099 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 44899893 PFIUKXSEUGFIQY-HXUWFJFHSA-N 382.504 4.485 0 40 GIAB COc1ccc(CN2CCC(NC(=O)Nc3ccccc3Cl)CC2)cc1F 47323132 DMEQKJJEXOMKTG-UHFFFAOYSA-N 391.874 4.274 0 40 GIAB Cc1[nH]c2c(C(=O)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)nc3)cccc2c1C 48237373 ZBUWDHKRFGGVJQ-ZIAGYGMSSA-N 378.476 4.046 0 40 GIAB COc1ccc(CNC(=O)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H](CC(C)C)N2)cc1 49171401 ADXWPMUXXFACME-VXKWHMMOSA-N 391.515 4.094 0 40 GIAB biogenic,in-vitro O=C(CCc1ccccc1)NC1CCN(Cc2nc3ccccc3s2)CC1 52728284 SAOWHDMGKBKBLP-UHFFFAOYSA-N 379.529 4.010 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1 57115524 HAZPTXOWRUGJRZ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C(NCc1ccc(CN2CCc3ccccc32)cc1)[C@@H]1C[C@@H]1c1cccnc1 58144891 FQVSEGUDJKZCPP-DHIUTWEWSA-N 383.495 4.064 0 40 GIAB O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1OC2 58161201 LJFUFQNQNCKISK-MRXNPFEDSA-N 385.872 4.424 0 40 GIAB O=C(N[C@H]1CCc2ccccc21)c1cccc(-n2cc(Br)cn2)c1 58429976 VAXPGHZKQNHRQI-SFHVURJKSA-N 382.261 4.052 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1c(C)ccc2nsnc12 59294176 JRPGOKVFMPSDSX-UHFFFAOYSA-N 392.278 4.332 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5)CC4)[C@H]3C=C12 59410489 ATTPURVGODAPOY-AFFJLAOCSA-N 392.543 4.043 0 40 GIAB biogenic CCOc1ccc2ccccc2c1C(=O)NC[C@](C)(O)CCc1ccccc1 61975791 CCZYDXQDUDYECV-XMMPIXPASA-N 377.484 4.352 0 40 GIAB Cc1sc2ccccc2c1[C@H]1CC(=O)Nc2cc(N3CCNC3=O)ccc21 65375794 CIPXYHUTKOVLQW-INIZCTEOSA-N 377.469 4.213 0 40 GIAB O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)on2)C1 72389604 OCBDLHDSIRKIAM-AWEZNQCLSA-N 384.432 4.277 0 40 GIAB CN(C)c1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)nc1 83854390 DDHYFVVMFDHNKY-UHFFFAOYSA-N 384.530 4.041 0 40 GIAB CCCCN(C)C(=O)c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12 96037945 MDNCZANLIJJVFN-UHFFFAOYSA-N 387.487 4.118 0 40 GIAB CCCCOc1ccc(C(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1 96103748 FDUXXOOFAOYUSG-UHFFFAOYSA-N 395.425 4.388 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 96247363 SBSDUMYZQDQNIS-GOSISDBHSA-N 379.460 4.169 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2F)c(Cl)c1 98071667 IHCRUEIVRBKOFF-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB CCOC(=O)[C@@]12C(=O)OC(C)(C)[C@H]1[C@@]2(CC)C(=O)c1ccc(C(C)(C)C)cc1 101791611 PLDYGSKHZGDVNQ-JJEOQYAHSA-N 386.488 4.078 0 40 GIAB Cc1ccc(SC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 102624764 WCUZDYDYHNLMBT-IQGAEYHTSA-N 389.476 4.239 0 40 GIAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(O)=C32)cc1 102837591 YBJRVOWOMVEQGX-KPZWWZAWSA-N 378.388 4.300 0 40 GIAB Cc1ccc(CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 107564870 BNPMVJRZNJUEKL-INIZCTEOSA-N 380.517 4.215 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)Nc1cccc(Cl)c1 107759138 ZFNASCJEOPISRR-UHFFFAOYSA-N 387.814 4.368 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 118917730 UQHKLJJUIGLUKP-NNJIPXQOSA-N 388.504 4.295 0 40 GIAB CNc1cc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCCCCC2)ccn1 141578184 GPEKTDOYHUYOFF-LJQANCHMSA-N 386.927 4.124 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207015352 SOCKJCMHHBBYHF-GFCCVEGCSA-N 389.427 4.171 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 222965349 INBPHVHVZLQVQI-SFHVURJKSA-N 393.314 4.089 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)NCCOc1ccc2ccccc2c1 223597945 MSDKHWYBXGQDPL-UHFFFAOYSA-N 396.446 4.148 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 223598671 ODVIVLAVQSWXRH-QFIPXVFZSA-N 392.499 4.488 0 40 GIAB COc1ccccc1CCCNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 224023831 CHGAEUOIUFNECQ-UHFFFAOYSA-N 391.533 4.047 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1OC 224897516 XRTSLVFGZFNMJB-MRXNPFEDSA-N 383.488 4.009 0 40 GIAB CC(C)(Br)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225595163 LQOVUHKASUANHE-UHFFFAOYSA-N 397.357 4.444 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225638186 WEVLYVCWWAOMTB-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB COc1ccccc1NC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 225766483 WNXIHOGJTBXLHP-UHFFFAOYSA-N 389.455 4.312 0 40 GIAB CCOc1cccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c1 225833420 DXIYSHPWLBWCSG-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CC(C)CNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225891398 BTNSJWMEROTTGX-UHFFFAOYSA-N 385.537 4.202 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Cl)cc1 227152583 REVSWFLNTGYGDE-CQSZACIVSA-N 385.851 4.330 0 40 GIAB Cc1ncsc1CN1CC[C@@]2(C1)CN(Cc1ccccc1)c1cccnc12 306145130 ZZCQSMHUTMFKFJ-JOCHJYFZSA-N 376.529 4.010 0 40 GIAB CCOc1ccc(-c2ccc(OC(=O)c3cc(Cl)ccc3OC)nn2)cc1 408530934 KRMNKUYFNPFRRO-UHFFFAOYSA-N 384.819 4.424 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Br)cc1F 408602671 AKFUADLTLFAPGW-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc2c(N3CCCCC3)nc(SC)nc2s1 408623368 STDJLMTXXXUCJP-GFCCVEGCSA-N 378.567 4.322 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1C 408672537 NPUJAQZAKYNPAP-BOUXLOLZSA-N 390.483 4.481 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)o2)cc1 408714348 OWAZFISYIPBHQL-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)c3scnc3C3CCCC3)cn2)C[C@H](C)O1 526031612 ZFWJPBDOAVNHHV-KBPBESRZSA-N 386.521 4.062 0 40 GIAB CCSc1ccccc1C(=O)NCc1nc(C2CCC(F)(F)CC2)no1 575606959 NFHVKPRQQKAUKX-UHFFFAOYSA-N 381.448 4.405 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)c2cnc(C)nc2C)Cc2ccccc21 643587398 BVAKNDPZNUZGJF-UHFFFAOYSA-N 394.519 4.053 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 784768 OQGSLEHJFGNUHI-CYBMUJFWSA-N 392.377 4.096 0 40 GIAB Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)c1C 853020 NJGLAWMQEWVVPY-UHFFFAOYSA-N 399.402 4.033 0 40 GIAB Cc1sc2nc(CN(C(=O)C3CCCCC3)C3CCCC3)[nH]c(=O)c2c1C 1358957 XAVWWGYJTQDMAZ-UHFFFAOYSA-N 387.549 4.453 0 40 GIAB CN(C(=O)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1)c1ccccc1 1396441 UELPCWLEINJKHF-UHFFFAOYSA-N 387.266 4.480 0 40 GIAB O=c1oc(-c2ccccc2I)nc2cc(Cl)ccc12 2195261 MQECNERQEZCISM-UHFFFAOYSA-N 383.572 4.113 0 40 GIAB Cc1ccc(NC(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1 2296900 OMCOFHRZXRKPIE-UHFFFAOYSA-N 397.438 4.369 0 40 GIAB Cc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 3076543 JKMGYQLTZLCEJM-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)OCC(=O)N1CCCc2ccccc21 3254542 WDCANVASYPPDFA-UHFFFAOYSA-N 378.255 4.059 0 40 GIAB CC1(C)O[C@](C)(C(O)(Cc2ccccc2)Cc2ccccc2)CC[C@H]1C(=O)O 3845835 GBHMCKICCNQKAV-REWPJTCUSA-N 382.500 4.251 0 40 GIAB biogenic CCc1ccc(OCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1 4488147 WOQOJMJCRQWTME-UHFFFAOYSA-N 378.428 4.420 0 40 GIAB CCOC(=O)Cc1ccc(CCCCc2ccc(CC(=O)OCC)cc2)cc1 4783225 NYBHSEYULYTOMS-UHFFFAOYSA-N 382.500 4.463 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1 4854439 FDTCUTWABRQHCX-HXUWFJFHSA-N 397.381 4.132 0 40 GIAB COc1ccccc1C1=NN(c2nc3ccccc3s2)[C@@](O)(C(F)(F)F)C1 4942649 GKNIHJPLAOSQNY-KRWDZBQOSA-N 393.390 4.170 0 40 GIAB Cc1cc2nc([C@@H]3CCCN(C(=S)NCCc4ccccc4)C3)[nH]c2cc1C 4967251 NIGAYFDHQRUQMB-LJQANCHMSA-N 392.572 4.476 0 40 GIAB O=c1c2c3c(sc2nnn1CCCCOc1ccc(Cl)cc1)CCCC3 5182212 STXRBEDTXBMQLL-UHFFFAOYSA-N 389.908 4.244 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1c1ccccn1 5301841 UTIGRYXBTFWSFY-LJQANCHMSA-N 390.345 4.216 0 40 GIAB Cc1cc(C)c(NC(=O)CCCSc2nnc3nc(C)cc(C)n23)c(C)c1 5956543 CYCRIWZUIFCJBB-UHFFFAOYSA-N 383.521 4.177 0 40 GIAB COC(=O)C1=NC(S)=N[C@@H](c2ccccc2)[C@@H]1c1nc2ccccc2s1 6379196 ZBRZDYNVWPWRBQ-GJZGRUSLSA-N 381.482 4.035 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C1\N=C(C23CC4CC(CC(C4)C2)C3)OC1=O 6400821 LZVYEGLLQKHUPH-IDUWFGFVSA-N 397.471 4.225 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 6580803 XHBZUHFTYSLIAJ-NSHDSACASA-N 399.541 4.149 0 40 GIAB COc1ccc([C@H]2NC(SC)=NC(C)=C2C(=O)Nc2ccccc2C)cc1 6861079 HHOPPGKYQRYTHS-LJQANCHMSA-N 381.501 4.280 0 40 GIAB Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1Cc1ccccc1 6933941 WYXKSWQUBSNPOF-UHFFFAOYSA-N 377.473 4.286 0 40 GIAB Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1Cl 7062504 WVOKNBILOKZNAS-UHFFFAOYSA-N 388.254 4.408 0 40 GIAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1OCC(C)C 7248940 DWOFJQIGBCFSIR-MRXNPFEDSA-N 385.460 4.304 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C[C@@H]1Oc2ccccc2NC1=O 8032178 CUMWXLDXUHXJCN-NRFANRHFSA-N 394.515 4.049 0 40 GIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@H]1C=CCC1 8246155 MXFKBGMPDSROGA-HNNXBMFYSA-N 380.444 4.251 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccc(C)cc2)cc1 8476245 ZFAHRXYIKIMHBK-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(I)cc2)c1 8495959 OXQCZUJUGMCPIE-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1 8961038 GMHVNMJIIXNSOR-UHFFFAOYSA-N 394.452 4.178 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)no1 9206360 KUIBIVYFJHJBJF-UHFFFAOYSA-N 386.383 4.113 0 40 GIAB c1ccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)co2)cc1 9502861 FAZPQSBQACPAHF-UHFFFAOYSA-N 379.397 4.413 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCC[C@@H]2c2ccc(OC)cc2)n1 10036655 MWIPSAXUKTUBFG-LJQANCHMSA-N 379.460 4.481 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 10337348 XCBAZLUZJAHLMU-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 11913732 BVRULKOVFOGRHR-ZDUSSCGKSA-N 385.395 4.069 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cc(N2CCCCS2(=O)=O)ccc1Cl 12195701 HYGLTTZRHDVAST-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ccc(-n4cncn4)nc3)cc2C1 12537229 CSDCOLUTMPZIMX-CQSZACIVSA-N 381.505 4.127 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 12583031 FFUHTVZIINWCDM-IYBDPMFKSA-N 377.912 4.485 0 40 GIAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 12618784 NILIVFJEFWIVCN-UHFFFAOYSA-N 398.418 4.345 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1 12843676 COCYXXUOCZIZRR-XCVCLJGOSA-N 381.848 4.158 0 40 GIAB CC[C@@H](NC(=O)CN(C)Cc1ccc(C)o1)c1ccc(Br)cc1 12881672 FCTPHWYOXWUNNY-QGZVFWFLSA-N 379.298 4.050 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 13132058 QMSKNKMPIMSMMX-HOTGVXAUSA-N 390.274 4.322 0 40 GIAB CC(=O)c1cc(Br)ccc1OCC(=O)N1CCC[C@@H]2CCCC[C@H]21 14197351 WPEAFROGXXCDEA-WMLDXEAASA-N 394.309 4.212 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14704053 FMANEWUNDLFNRF-CQSZACIVSA-N 398.846 4.269 0 40 GIAB COc1cc(C)c(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1OC 15948802 NPSFGDJIWXYOHZ-UHFFFAOYSA-N 381.472 4.493 0 40 GIAB CCOc1ccccc1N[C@H](NC(=O)c1ccco1)C(=O)c1ccc(Cl)cc1 16713516 JGTUXDRIVZHXLK-HXUWFJFHSA-N 398.846 4.383 0 40 GIAB Fc1cccc(CN(Cc2cncn2Cc2ccccc2)C[C@H]2CCCO2)c1 19372916 BTHZDYBOZDINKK-HSZRJFAPSA-N 379.479 4.252 0 40 GIAB CC(=O)Nc1sc2c(c1[C@H](c1ccc(F)cc1)N1CCOCC1)CCCC2 19879447 DGMQUDXLVBFQRT-FQEVSTJZSA-N 388.508 4.146 0 40 GIAB CC(=O)Nc1sc2c(c1[C@H](c1cccs1)N1CCOCC1)CCCC2 20192316 UADGQAJSVYKONW-SFHVURJKSA-N 376.547 4.068 0 40 GIAB Cc1ccc(CN(C[C@H]2CCCO2)C(=O)C2=C(c3ccccc3)SCCO2)o1 20730943 HSICBRBWKCHCJI-GOSISDBHSA-N 399.512 4.228 0 40 GIAB Cc1ccc(C)c2sc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)nc12 22476564 XTWMYXDYZLENHF-HNNXBMFYSA-N 379.485 4.443 0 40 GIAB Cc1c(Cl)cccc1-n1ccc2nc3ncnn3c(-c3ccccc3)c2c1=O 22607898 KOTARULLOVCHFW-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB CCN(Cc1cccs1)C(=O)C1=Cc2cc(Br)ccc2OC1 25760929 ITDNLSSSGGZQPX-UHFFFAOYSA-N 378.291 4.335 0 40 GIAB CCCCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br 27824859 GILPXZHFEAWQSY-UHFFFAOYSA-N 398.322 4.107 0 40 GIAB Cc1ccc2nc(NC(=O)CCn3nc(C)c(Br)c3C)sc2c1 27969301 DFOZHSFIMVCFQT-UHFFFAOYSA-N 393.310 4.209 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 30939572 NCDPLUSLJCGCOM-SFHVURJKSA-N 393.531 4.311 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cc2c(s1)CC[C@@H](C)C2)N1CCCC1 32688923 RYUDAEZDJXKODK-APWZRJJASA-N 398.572 4.448 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)sc2n1 32729986 ZVWULAYJJIRWEZ-QGZVFWFLSA-N 385.508 4.393 0 40 GIAB Cc1ccc(-n2ccc(=O)c(-c3nc(-c4cccc(C(F)(F)F)c4)no3)n2)cc1 33300386 LABOMXNELMRRGJ-UHFFFAOYSA-N 398.344 4.277 0 40 GIAB COc1cc(-c2nc3nc(C)ccn3c2Nc2ccccc2)cc(OC)c1O 35615733 ZDACCXBKCHNULK-UHFFFAOYSA-N 376.416 4.171 0 40 GIAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1nccs1 36585010 BZZKICFFGOVEIX-LJQANCHMSA-N 393.512 4.055 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCc1nc2cc(Cl)ccc2n1C 43243026 ZQDKSRCWJVTFON-UHFFFAOYSA-N 384.896 4.112 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)CCC(=O)c3cccs3)cc2F)C[C@@H](C)O1 46067615 ZWGIXCNYNCENCB-ZIAGYGMSSA-N 390.480 4.102 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)c2cc(S(C)(=O)=O)ccc2C)cc1 48340057 QXSXGUATWHMXGS-UHFFFAOYSA-N 383.469 4.147 0 40 GIAB Cc1ccc2[nH]c(C(=O)NCc3ccco3)c(NC(=O)c3ccc(F)cc3)c2c1 49004268 MDQSOSPRYGVVCU-UHFFFAOYSA-N 391.402 4.391 0 40 GIAB CSc1cccc(-n2ccc(=O)c(-c3nc(-c4cccc(Cl)c4)no3)n2)c1 49006384 TUKGRSDPRWDETF-UHFFFAOYSA-N 396.859 4.325 0 40 GIAB Cc1cc(N2CCSCC2)ccc1NC(=O)C1=NO[C@@H](c2ccccc2)C1 50492894 PTNONAVUSURTGA-HXUWFJFHSA-N 381.501 4.004 0 40 GIAB O=C(NCc1ccc(-n2cccn2)cc1)c1cccnc1Nc1cccc(F)c1 52971644 JNBUGVDEAQQIFT-UHFFFAOYSA-N 387.418 4.080 0 40 GIAB CCOc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)cc1OCC 57413692 IEMVDLUNBNDAIR-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB O=C(NCc1ccc(Br)cc1)c1cc(-c2cccc(Cl)c2)[nH]n1 57413706 HQWAINRIXXOVFW-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1 67107588 DVBGPCKKXNLPMI-HUUCEWRRSA-N 383.448 4.192 0 40 GIAB CC(C)NC(=O)N1CCCCC[C@@H]1C1CCN(c2ncnc3ccccc23)CC1 69818405 ZTWBXFQRQMUSPW-OAQYLSRUSA-N 395.551 4.209 0 40 GIAB FC(F)(F)c1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1 71761892 QBJZQPWGBUEOQQ-UHFFFAOYSA-N 381.423 4.351 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349489 QVQNUNGSYBGQPB-IBGZPJMESA-N 389.474 4.155 0 40 GIAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 83884434 OWDOROUFFQQOQZ-OZNHZTKRSA-N 395.421 4.142 0 40 GIAB O=C(COc1ccccc1F)N1CCO[C@@H](c2cc(Cl)cc(Cl)c2)C1 90613809 SCERYYBWRUSSKN-QGZVFWFLSA-N 384.234 4.111 0 40 GIAB CC(C)c1sc(Cl)nc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 95474236 KEIBYZHFGBKBND-UHFFFAOYSA-N 388.880 4.137 0 40 GIAB COCCn1c(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc2cc(Cl)ccc21 95480691 JXXNPFOIXOQQBD-OAQYLSRUSA-N 398.890 4.155 0 40 GIAB COc1ccc(-c2csc3ncnc(NC[C@@](C)(O)c4ccco4)c23)cc1 95962006 OLSXZHPIRAUOHN-HXUWFJFHSA-N 381.457 4.280 0 40 GIAB CC(C)c1noc2ncc(C(=O)NCC3(c4ccncc4)CCCCC3)cc12 96011848 FAUDRVYXXXNRSE-UHFFFAOYSA-N 378.476 4.373 0 40 GIAB O=C(c1ccsc1)N1CCC(c2nc3ccc(-c4ccccc4)cn3n2)CC1 96038181 YUVDJFJUUOMKMR-UHFFFAOYSA-N 388.496 4.478 0 40 GIAB C[C@@H]1CCCN1C(=O)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 96146552 HRACUQMWSAQCKL-MRXNPFEDSA-N 399.498 4.410 0 40 GIAB CC(C)n1c(CCCNC(=O)c2cc(-c3ccccc3)n[nH]2)nc2ccccc21 96231286 SKJZWCRTHFQTKD-UHFFFAOYSA-N 387.487 4.370 0 40 GIAB CC(C)CC(=O)N1CCC2(CC1)C[C@H](CC(=O)NC1CCC1)c1ccccc1O2 96243153 XQHZSTGISWELCB-SFHVURJKSA-N 398.547 4.019 0 40 GIAB COc1cccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC)c1 96390030 DZZGHAYUAGIZOX-HSZRJFAPSA-N 375.468 4.409 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCCOc2cccc3ccccc23)c2c(C)cccc21 100485624 GSMWFLPZDVXRKR-JOCHJYFZSA-N 388.467 4.141 0 40 GIAB CCCC[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102735862 MMPNJVSWEOJWGD-IPMKNSEASA-N 384.863 4.209 0 40 GIAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccncc5)(C4)C2)C3)cc1 103179020 OXIPLKPIQWBZGR-UOYQGRGCSA-N 376.500 4.245 0 40 GIAB CCN(C(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1CCN([C@H](C)c2ccccc2)C1 107151075 YIFOZCADIQZFJR-YLJYHZDGSA-N 395.503 4.147 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)n1cc(C(N)=O)c2ccccc21 216908519 CALWHAKAKOVWOS-JTQLQIEISA-N 377.227 4.155 0 40 GIAB CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 217480704 UNNDBXORVSFYOL-LSDHHAIUSA-N 390.505 4.025 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219359861 AIBMBKLWVWPNIG-VQTJNVASSA-N 399.487 4.280 0 40 GIAB O=C(NCc1cccs1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220935314 ZRSISMXZZFTIOZ-ZDUSSCGKSA-N 388.518 4.024 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222442035 AMSLBLYNMOOFJJ-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 222637899 SYWBXZBRLSKRSU-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OC)cc1 222887453 IERFRDPRLQZNCN-SFTDATJTSA-N 392.528 4.263 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223128859 IBHSVGIJASRSMF-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB C[C@H](NC(=O)C1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)CCC2 223225437 DSGFSVYRHYPZEN-KRWDZBQOSA-N 380.507 4.404 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223635897 QZZFMHGFSUMPPX-LJQANCHMSA-N 396.531 4.051 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)ccc1Cl 223826293 IRUJUFOBPLWMBD-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224151169 JEPKNGVUVJUPTH-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224741938 HCYLAGXOTIMLLV-IBGZPJMESA-N 398.572 4.339 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 225453518 FBXYCNWYJQATAF-MRXNPFEDSA-N 378.472 4.098 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 225492217 JWDWJISAOGMBCE-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB CCOc1ccc(CCCNC(=S)Nc2cccc(N3CCCC3=O)c2)cc1 225623282 DOHVJQXCBZZFOH-UHFFFAOYSA-N 397.544 4.131 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC(C)C 408678280 IEKZHDLHOKILNF-UHFFFAOYSA-N 386.517 4.206 0 40 GIAB CCCCCCC1=NN(C(=O)c2ccc(N(C)C)cc2)[C@@](O)(C(F)(F)F)C1 408958664 ZUFUTOIBBUDQEX-SFHVURJKSA-N 385.430 4.176 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)cc2)oc1=S 409161514 YKPAGGCTLKENBB-UHFFFAOYSA-N 389.864 4.482 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccc2c(c1)CCCO2 598579148 XEGQEMJDSBLKLC-HNNXBMFYSA-N 395.528 4.102 0 40 GIAB COc1ccc(Nc2nc(C(=O)N3CCc4ccc(OC)cc4C3)cs2)cc1 607055312 DYHMPMWEACFUCT-UHFFFAOYSA-N 395.484 4.102 0 40 GIAB Cc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)no1 1501040191 DNVTXWFIAVIDOE-UHFFFAOYSA-N 387.534 4.351 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(n2nc(C3CC3)ccc2=O)CC1 1775966393 BKPDGFARMUFZSY-UHFFFAOYSA-N 399.494 4.265 0 40 GIAB O=C(NCCc1ccc(-c2cccs2)s1)C(=O)Nc1ccc(F)c(F)c1 1889239960 UBLHZUBSXIOFOX-UHFFFAOYSA-N 392.452 4.052 0 40 GIAB O=C(O)c1ccc2[nH]c(-c3cccc(-c4nc5cc(C(=O)O)ccc5[nH]4)c3)nc2c1 984684 TYWUMOFNWPUZTE-UHFFFAOYSA-N 398.378 4.170 0 40 GIAB Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC[C@H](O)C4)n3n2)cc1 1341212 XHOXYKWKOQYXBK-FQEVSTJZSA-N 384.483 4.333 0 40 GIAB Cc1ccc2c(c1)cc(CN(C(=O)c1cccs1)C1CCCC1)c1nnnn12 1376883 WAAXGVWAGWYVGG-UHFFFAOYSA-N 391.500 4.232 0 40 GIAB Cc1ccc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(C)cc2)cc1 1698231 IERBFMHXMZZBEY-WXUKJITCSA-N 376.500 4.043 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccccc1 2079171 BZAZDZXNADAWHA-NRFANRHFSA-N 395.499 4.165 0 40 GIAB CCOc1ccc(-c2nnc(SCC(=O)N3CCCC[C@H]3CC)o2)cc1 2720331 NJBSCWSITLJIBS-OAHLLOKOSA-N 375.494 4.019 0 40 GIAB O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc(F)cc1 2723708 XXYGQUIGVLFFDJ-UHFFFAOYSA-N 375.856 4.073 0 40 GIAB COc1cccc(COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 3371912 LLQGPKJQLXPPEA-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(N4CCN(c5ccc(F)cc5)CC4)c23)C1 3408680 ANIRLVGEJPGQDQ-AWEZNQCLSA-N 382.508 4.282 0 40 GIAB COc1cccc(NC(=O)[C@@H](Sc2nnc3ccccn23)c2ccccc2)c1 3496151 RMOUUDGPERUXLO-IBGZPJMESA-N 390.468 4.210 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(C)C)cc2)N1C(C)=O 4045330 RBUVPDKGQPTHGM-JTHBVZDNSA-N 390.483 4.327 0 40 GIAB biogenic CC[C@@H](C)[C@H](C(=O)Nc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O 4341317 DMEKVEVGSCDASQ-KZULUSFZSA-N 384.863 4.298 0 40 GIAB O=C(NCc1ccco1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 4952973 HHXUGBROHTWTSO-JSGCOSHPSA-N 396.394 4.128 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc(F)c(F)c1 5136173 ZDRXRKBMQQFBHG-UHFFFAOYSA-N 382.366 4.403 0 40 GIAB Cc1ccccc1OCC(=O)NCCc1sc(-c2cccc(F)c2)nc1C 5137149 IVNHIGIIPJLOIP-UHFFFAOYSA-N 384.476 4.304 0 40 GIAB CCOc1ccc2nc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)[nH]c2c1 5184851 DIEQHQYDYWMKRK-LJQANCHMSA-N 381.501 4.417 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2sc(C)c(C)c2c1=O 5571637 OZOZJPAVBVQEKA-ZDUSSCGKSA-N 387.530 4.214 0 40 GIAB C[C@@H]1[C@@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5677011 KPMDSZXPMPJSNB-KTTLUUMZSA-N 377.234 4.047 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccc(C(=O)O)cc1 5796744 BIZCFOREGSBZCN-UHFFFAOYSA-N 378.413 4.259 0 40 GIAB O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1c(Cl)cccc1Cl 5816402 OQEFPOPHGYWWHZ-XYOKQWHBSA-N 395.629 4.313 0 40 GIAB CCCCCCn1c(O)c(C(=O)Nc2ncc(C)s2)c(=O)c2ccccc21 5826074 FXFJRMAVLMGLON-UHFFFAOYSA-N 385.489 4.305 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cccc(C)c3)n2)cc1 6507782 CGOWMRPXONGLAO-CQSZACIVSA-N 395.484 4.483 0 40 GIAB N=C1S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1cccc(C(F)(F)F)c1 6550539 XAGBFOZEUNYFDJ-PYZVNOAZSA-N 389.358 4.083 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 6652927 SRSKRYLELWFYCP-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1 6679177 PYDDQNXLVTYWPI-YJYMSZOUSA-N 397.475 4.492 0 40 GIAB CCOC(=O)c1sc2nc([C@H](C)Nc3ccc(CC)cc3)[nH]c(=O)c2c1C 7003565 RVFVHOVMNFCPJH-LBPRGKRZSA-N 385.489 4.205 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)N[C@H](c1ccc(F)cc1)c1cccs1 7290259 YRSWWCSLBGAQEO-MRXNPFEDSA-N 389.477 4.146 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(=O)n(Cc2ccccc2)c1 7573764 CSCQBSBAJJDIIS-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB Cc1ccc(C2=NN(C(=O)CN(C)Cc3ccsc3)[C@@H](c3ccco3)C2)cc1 7927109 PAUOOJLJBOZIDI-HXUWFJFHSA-N 393.512 4.459 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3F)o1)CC2 7990103 NBOZROXHJIKYGE-UHFFFAOYSA-N 381.403 4.301 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 8161083 IDOYLYYTJZOMGK-WMLDXEAASA-N 375.852 4.304 0 40 GIAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1 8221933 HPXZKLAWGPWPHV-PWDRBQJJSA-N 386.517 4.247 0 40 GIAB O=C1Cc2cc(-c3csc(NC(=O)c4ccc(F)cc4Cl)n3)ccc2N1 8231999 JZQWPOUSVKLMAY-UHFFFAOYSA-N 387.823 4.350 0 40 GIAB CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 8715565 PPMXRTDASFJQDV-UHFFFAOYSA-N 390.468 4.062 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4cccnc4)c(C)c3cc2c1C 8792478 NPLOBFNEKHWNEX-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB biogenic O=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1cccc(Cl)c1 8901181 HBXFFLUJVOYGJN-GOSISDBHSA-N 398.981 4.297 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(Cl)c2ccccc12 8984507 AZCQKODGFFLSNC-UHFFFAOYSA-N 396.874 4.244 0 40 GIAB COc1ccc(-c2[nH]nc3c2CN(C(=O)c2ccc4ccccc4c2)CC3)cc1 8996763 XMZNFQHJBOJRRE-UHFFFAOYSA-N 383.451 4.437 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)cc2)cs1 9048167 BOQQGWNTSJJTHO-QGZVFWFLSA-N 397.525 4.423 0 40 GIAB Cc1ccc(-c2csc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c23)s1 9254543 BDMNNAGLRRLYGL-UHFFFAOYSA-N 382.466 4.272 0 40 GIAB CCn1cc(C(=O)Nc2cccc(Cl)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661440 RYZVFYNPSADTSX-UHFFFAOYSA-N 392.846 4.064 0 40 GIAB Fc1ccc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 9884379 UUHHCNJNSYTUGE-GOSISDBHSA-N 395.434 4.374 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2cccc(C)c2C)S(C)(=O)=O)cc1C 10326643 PKOCARUUPMFQGG-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccc2cc(CNC(=O)c3ccc4c(c3)NC(=O)CCS4)ccc2c1 11123494 JKAVJZKIUMYNHX-UHFFFAOYSA-N 392.480 4.213 0 40 GIAB COc1cc(NC(=O)CNc2ccccc2Br)c(OC)cc1Cl 11621450 ULXRJNLYGPPMAV-UHFFFAOYSA-N 399.672 4.170 0 40 GIAB CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 12508077 VYHKUHJLSJWRFU-KRWDZBQOSA-N 389.908 4.206 0 40 GIAB aggregator O=C(Nc1ccc(O)c2ccccc12)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 12749138 FIHSVEHEPVZWEH-HNNXBMFYSA-N 394.858 4.186 0 40 GIAB CN(CCC(=O)Nc1ccnn1C1CCCC1)Cc1ccccc1C(F)(F)F 12876495 HPSKPOPVESDGMH-UHFFFAOYSA-N 394.441 4.478 0 40 GIAB Cc1ccc2c(c1)CCCN2C(=O)CCCn1nc(-c2cccs2)ccc1=O 13698661 WPQZUKWKIYQLJS-UHFFFAOYSA-N 393.512 4.040 0 40 GIAB COc1ccc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)cc1 13729023 CUQNTOVEODQHEF-UHFFFAOYSA-N 393.497 4.256 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 14942436 LLCYLLFOSJHQMR-UHFFFAOYSA-N 384.432 4.447 0 40 GIAB O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2ccccc2c1 15422919 KBLPUHUDVGEYOL-UHFFFAOYSA-N 390.458 4.291 0 40 GIAB O=C(NC1CC1)[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1ccccc1 17892553 ADBDEZDJUVUUDW-AWEZNQCLSA-N 393.299 4.148 0 40 GIAB O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19932812 UQVHYKYAVFEEFD-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)ccc1Cl 20048974 SAULUIVOTCMZMU-CQSZACIVSA-N 375.852 4.458 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1C 20394533 SDOYEAYGEOZXAN-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CCCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12 21788971 XVKYQQVLMPTXPY-UHFFFAOYSA-N 393.365 4.381 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)CCNC(=O)c3ccccc3)n2c1 21836053 FRZXPVPMEQOJMG-UHFFFAOYSA-N 398.466 4.068 0 40 GIAB CCCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(Cl)ccc21 22532210 YKMWOFONTAKQJL-LBPRGKRZSA-N 377.897 4.490 0 40 GIAB Cc1cc2oc(=O)cc(Cn3nnc(-c4ccc(Cl)cc4)n3)c2cc1Cl 23550429 JFVUKPVNPWSAEH-UHFFFAOYSA-N 387.226 4.110 0 40 GIAB COc1ccccc1CN(Cc1cc(=O)n2ccsc2n1)Cc1cccs1 23992818 SGXDLXJVEXPFQZ-UHFFFAOYSA-N 397.525 4.029 0 40 GIAB Cc1c(C(=O)N2CCCCC[C@@H]2c2cccn2C)cnn1-c1ccc(F)cc1 24456636 MGVGTOQYIYPCPQ-OAQYLSRUSA-N 380.467 4.416 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(F)cc3)s2)cc1 24648295 FUJHVJAIIFGVAT-UHFFFAOYSA-N 398.459 4.274 0 40 GIAB CCCCc1noc(CSc2nc3sccc3c(=O)n2-c2ccccc2)n1 25058294 XWTIQCLQLQJPOI-UHFFFAOYSA-N 398.513 4.465 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nccn2-c2cccc(C)c2)cc1 26046671 KQGLXYHGVGBHPQ-MRXNPFEDSA-N 393.512 4.353 0 40 GIAB CN(CCOc1ccccc1Cl)C(=O)c1cccc(Nc2ncccn2)c1 28065328 BOCMLGIOLWMXGE-UHFFFAOYSA-N 382.851 4.025 0 40 GIAB CC1CCN(C[C@H]2C(O)=C(Cl)C=C3C(c4ccccc4)=CC(=O)O[C@H]32)CC1 28120453 VJMZWBASTBWGOE-PGRDOPGGSA-N 385.891 4.292 0 40 GIAB CCn1nc(C)c2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc(C)nc21 32609957 OTPRIDIGMYUXDQ-UHFFFAOYSA-N 376.382 4.017 0 40 GIAB O=C(CCSc1nc(NC2CC2)c2ccccc2n1)N1CCc2ccccc21 32871299 CZCULVDRATYUSX-UHFFFAOYSA-N 390.512 4.276 0 40 GIAB CCc1ccc([C@H](NC(=O)CCc2nc(-c3ccccn3)no2)C(C)C)cc1 32927359 FLPSLBDKJQGUFZ-OAQYLSRUSA-N 378.476 4.140 0 40 GIAB Fc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 33424822 REQQVGKWZUDFQF-UHFFFAOYSA-N 398.507 4.285 0 40 GIAB CCCN1CCCc2cc(CCNS(=O)(=O)c3ccccc3Cl)ccc21 35588106 PPIVNWZWEQHMJF-UHFFFAOYSA-N 392.952 4.024 0 40 GIAB CCOc1cc2c(cc1NS(=O)(=O)C1=Cc3ccccc3CC1)O[C@@H](C)C2 36398168 FMOYHMOGZPFQLU-AWEZNQCLSA-N 385.485 4.138 0 40 GIAB Cc1c(CN2CCC[C@H](C(=O)N3CCCCCC3)C2)c(-c2ccccc2)nn1C 36752917 NKHOOLLQQADHQH-NRFANRHFSA-N 394.563 4.010 0 40 GIAB O=c1cc(-c2ccccn2)nc2n(Cc3ccccc3Cl)c3ccccc3n12 40484699 IHBMJGJFAXOTGL-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1nc2ccccc2[nH]1 43493879 SMOGRGLSJVNTKW-QGZVFWFLSA-N 378.432 4.093 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)COc1ccc(C(C)(C)C)cc1 44840641 JDKQHSXXAMGLAZ-UHFFFAOYSA-N 377.488 4.173 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccc(Cn3ccnc3C)cc2)ccc1Cl 44939703 MFXHODGOGLSGCA-UHFFFAOYSA-N 397.862 4.322 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)N3CCn4cccc4[C@H]3c3ccccc3)ccc21 44977461 WAWRVZJINCGQEL-XMMPIXPASA-N 399.494 4.033 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)no2)cc1OC 46086590 UUEFIQQAJDDSSD-UHFFFAOYSA-N 399.403 4.360 0 40 GIAB CCCOc1ccc([C@@H](C)NC(=O)c2cncc(Br)c2)cc1OC 48333215 CJSQMLGKXOYLNS-GFCCVEGCSA-N 393.281 4.133 0 40 GIAB CC[C@@H](C)[C@H](C)NC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 48363413 JUMAJEVJHWYVKK-CJNGLKHVSA-N 397.548 4.198 0 40 GIAB Cc1ccc2nc(CN3CCC[C@H]3c3cccc(Br)c3)cc(=O)n2c1 48366418 LUEHKFOUAQQRSP-SFHVURJKSA-N 398.304 4.103 0 40 GIAB O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)[C@@H]1CCS(=O)(=O)C1 55855239 LHDSKSXQROWZRX-CYBMUJFWSA-N 384.284 4.034 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)Nc1ccncc1 56499538 OUUJVNCULJAPRT-OAHLLOKOSA-N 379.247 4.023 0 40 GIAB Cc1ccc(C(=O)Nc2ncccc2OC(F)F)cc1NC(=O)c1ccccc1 57695622 JSSIXBLZHOJRGM-UHFFFAOYSA-N 397.381 4.496 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)c1 58406882 XQMWHZUUBWQSGZ-UHFFFAOYSA-N 385.423 4.349 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2n2c(C)nnc12 64775139 IHGZWVAOBXMQFG-UHFFFAOYSA-N 397.891 4.279 0 40 GIAB COCCn1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c2ccccc21 65501168 PWGGLJABAQLITL-UHFFFAOYSA-N 378.259 4.429 0 40 GIAB C[C@H]1c2cccn2CCN1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1 67646905 JWRMZPOYWIQTLM-HNNXBMFYSA-N 380.423 4.101 0 40 GIAB C[C@H](C(=O)Nc1ccccc1F)[S@](=O)Cc1csc(-c2ccccc2)n1 71801186 KKLIZPIBDHJBKP-SRGMZFCMSA-N 388.489 4.225 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC 72333088 SRJFJYRSUULEAI-ZWKOTPCHSA-N 394.475 4.067 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(c4ccccc4)CC3)n(C)n2)cc1 72405744 JGIRENWTLKZJDP-UHFFFAOYSA-N 375.472 4.116 0 40 GIAB Cc1nccn1-c1ccc([C@@H](C)NC(=O)c2ccccc2Br)cc1 79026625 LZBWMOIUSJWSRB-CYBMUJFWSA-N 384.277 4.434 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4cccs4)n3)c2c1 79480727 MWLJCOGFFBYXPO-UHFFFAOYSA-N 397.525 4.263 0 40 GIAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N[C@@H](c3ccccc3)C(F)(F)F)c12 84066665 UTLWHTFMCKAGEI-KRWDZBQOSA-N 390.409 4.434 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 89688801 QHLZDLMHGIUBJU-SFHVURJKSA-N 385.895 4.020 0 40 GIAB O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1ccccc1 95481818 FMHONJLWTPBJLI-UHFFFAOYSA-N 380.429 4.074 0 40 GIAB COc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccs2)CC3)cc1 96047299 YPUSBKXUIBAKNU-UHFFFAOYSA-N 384.545 4.275 0 40 GIAB O=C(NCCc1ccccc1)c1nc(-c2cn(C3CCCC3)cn2)n2ccccc12 96266940 FMDQEYUQTJUYAO-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB CCOc1ccccc1N[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1=O 101277120 BRGYJGIHKRUDTD-CQSZACIVSA-N 379.243 4.136 0 40 GIAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NC2CCCCCCC2)CC1 101695578 CNVFGSXRCVHFMQ-KDURUIRLSA-N 395.547 4.432 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102168036 BQPPJPUYRVPNCU-AJHHTPGJSA-N 375.896 4.363 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c(C)c1 220351263 QZUGEBYINWWDBI-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1C 223178464 MNPOTVILYAOILI-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 223807490 QWYBHXPVVDPEER-GOSISDBHSA-N 396.506 4.153 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccccc2)c1 223931978 BDBKAMBDSVCRTB-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225002963 HOFCNSZSGJOKIZ-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225193068 DTVQJVLVOOOAAR-NRFANRHFSA-N 384.495 4.010 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCCN(CC)CC)cc2)CCCCC1 225709395 UPTKTMLVYKOWGX-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCc2ccccc21 225821413 LTOWJCXBHDLMOT-UHFFFAOYSA-N 398.260 4.021 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@]12CO[C@H]1c3cccc(O)c3OC(C)(C)[C@@H]1C2 257239373 HOZCNJJGMJTQTR-ZWWNWMABSA-N 389.492 4.411 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257279155 OFFOLOIVRIXNOX-HNNXBMFYSA-N 376.884 4.050 0 40 GIAB CN1CCN(C(=S)c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)CC1 408577237 SACBZWJBVDCLNQ-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@@H](N2CCc3ccccc3C2)C1 408607347 LDTHLYVYXLFJNL-HXUWFJFHSA-N 399.332 4.112 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)c1 408628023 PNRZLISBGMMADR-UHFFFAOYSA-N 385.272 4.225 0 40 GIAB O=C(C[C@@H](c1ccsc1)n1cccc1)Nc1n[nH]c(CCC2CCCC2)n1 524735619 NYACOKJAPBZFLE-KRWDZBQOSA-N 383.521 4.409 0 40 GIAB CC(C)(C)n1cc([C@H]2N(C(=O)c3ccsc3Cl)CC23CCOCC3)cn1 527536142 OSOFJHZPRQZIOF-OAHLLOKOSA-N 393.940 4.347 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CC(C)(C)[C@H]1c1nccn1C 562898097 AWLYREBKNWJVHI-HXUWFJFHSA-N 389.503 4.329 0 40 GIAB CC(C)[C@@H]1N(C(=O)Nc2cc(F)c(OC(F)F)cc2F)CC12CCOCC2 563692588 SJAJLTLYDARACH-HNNXBMFYSA-N 390.377 4.235 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC2(CCOCC2)[C@H]1c1ccccc1 567706734 KUAGETCJDQAHRA-JOCHJYFZSA-N 389.499 4.274 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)c2ccc3ncsc3c2)c2ccsc2)n1 575612907 CZWCLSGBUKGYNU-QGZVFWFLSA-N 382.514 4.191 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)Nc2nc(-c3sccc3Br)cs2)C1 621625092 JEERKBMYBHZSBL-DTWKUNHWSA-N 387.324 4.388 0 40 GIAB CC[C@@H](Cc1ccc(C)cc1)N(C)S(=O)(=O)c1ccccc1Br 1561311391 YPWRZCUNDPCETM-INIZCTEOSA-N 396.350 4.399 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc4cc(C)ccc4cc3c2N)cc1 915361 WMMKHGHXFYEACO-UHFFFAOYSA-N 377.469 4.279 0 40 GIAB CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 934765 ZPIFOWWWLQBUDQ-LJQANCHMSA-N 385.870 4.445 0 40 GIAB CC(C)c1ccc(CN2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 1087529 AQUOEHPZKBFJSH-QGZVFWFLSA-N 393.512 4.407 0 40 GIAB Cc1cc2nnc(SCC(=O)N3CCCc4ccccc43)n2c2ccccc12 1221470 NSEGCHRPNWPRTF-UHFFFAOYSA-N 388.496 4.262 0 40 GIAB COc1ccc(-c2c(NC(=O)c3ccccc3)n(C)c3ccccc3c2=O)cc1 2213563 PLSWMNIKKWTGSM-UHFFFAOYSA-N 384.435 4.466 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3c(C)cc(C)cc3C)nc(=O)n1CC2 2238565 FJVQNSDTSROABN-UHFFFAOYSA-N 391.471 4.152 0 40 GIAB biogenic CCOc1ccc(CCNC(=O)c2ccccc2Br)cc1OCC 2640465 IUHOXFAQIACVGL-UHFFFAOYSA-N 392.293 4.219 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)c2cc(SC)ccc2Cl)c1 3237743 WZNYBJZQUCEGFQ-UHFFFAOYSA-N 380.849 4.119 0 40 GIAB O=C(COC(=O)c1cnccn1)Nc1ccccc1Sc1ccc(Cl)cc1 3250212 XJLMQMSFWASDQL-UHFFFAOYSA-N 399.859 4.077 0 40 GIAB CN(Cc1cccs1)C(=O)CSc1nnc(Nc2ccccc2F)s1 3345510 JOWLOEZNRSFRGN-UHFFFAOYSA-N 394.522 4.233 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C)c1C 3363228 YZKPYHUTCLIUTD-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2F)c1 3404166 HIJDHBHTZFRHOG-LLVKDONJSA-N 380.213 4.197 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)Cc1n[nH]c(=O)c2ccccc12 3431333 VLFJRDIRDUYNQB-UHFFFAOYSA-N 378.472 4.123 0 40 GIAB CC(C)N(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)C(C)C 3542412 LLOMZLGFWJECCC-UHFFFAOYSA-N 384.505 4.265 0 40 GIAB Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)s1 4338408 YOKKZSFYZDLOHF-UHFFFAOYSA-N 388.514 4.073 0 40 GIAB CCOc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1Nc1cccc(Cl)c1 4460852 DYTHCRCPDDNGOX-UHFFFAOYSA-N 389.755 4.242 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 4543968 JWSFTNOVENDVPJ-UHFFFAOYSA-N 398.217 4.277 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1 4852085 MCPGBAAPSZPZFI-AWEZNQCLSA-N 384.505 4.151 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1[C@H](C)c1ccccc1 4860779 ZXCXRRKHGAYQDH-HUUCEWRRSA-N 398.532 4.463 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1 4948222 HSXRDQYAZXEWRU-HNNXBMFYSA-N 381.501 4.405 0 40 GIAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 5466481 DFXSIBVWPIHHGB-UHFFFAOYSA-N 390.391 4.290 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 6064257 IYCDTJYELMXQCR-UHFFFAOYSA-N 376.412 4.455 0 40 GIAB CCCCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1 6323490 RIJGTMGBGJJVAB-CYBMUJFWSA-N 386.517 4.403 0 40 GIAB CC(C)Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Cl)cc1 6327400 VFSWNLCIBUNFMK-UHFFFAOYSA-N 392.956 4.359 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccccc2F)cc1 6679267 RFGBPHYWYDVIDS-ORAYPTAESA-N 397.475 4.492 0 40 GIAB C[C@@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1cccnc1Cl 7132564 BAFJNAAMHQGRAB-LLVKDONJSA-N 378.881 4.249 0 40 GIAB C[C@H](C(=O)N1CCc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 8073959 SOCVHXZQYBLRNO-MRXNPFEDSA-N 391.540 4.454 0 40 GIAB COc1ccc(Cl)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 8159849 IJMFABOAVRHNFX-RQZCQDPDSA-N 384.844 4.457 0 40 GIAB CC(C)CCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 8567796 SLWYNECKWISTIG-UHFFFAOYSA-N 386.517 4.403 0 40 GIAB O=C(CSc1ccc2c(c1)OCCCO2)N1CC=C(c2ccccc2)CC1 8749072 HXQJZXVISLBXCX-UHFFFAOYSA-N 381.497 4.256 0 40 GIAB COC(=O)[C@H](C)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 11766095 JAAIPYMGLBQPCT-ZDUSSCGKSA-N 386.831 4.286 0 40 GIAB COc1cccc(C2(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)CCCC2)c1 12143105 IYMNDIMGEWLHPA-UHFFFAOYSA-N 399.878 4.386 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)c2C)cs1 12556762 LGKQMJIVNWFHCE-CYBMUJFWSA-N 393.516 4.291 0 40 GIAB Cc1sc2nc(SCC(=O)NC(C)(C)C)n(C3CCCC3)c(=O)c2c1C 12772354 HZKCIFDYNMYTMQ-UHFFFAOYSA-N 393.578 4.197 0 40 GIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)N[C@@H]1CCOc2ccccc21 12819362 DBFKQNZWFKNMNN-CQSZACIVSA-N 397.525 4.489 0 40 GIAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCCCC4)nc23)cc1 16954052 BGRYFLZUKOLIIC-UHFFFAOYSA-N 391.471 4.251 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c(C)c1 17025926 KFFDXLZNOYJRPA-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB CCc1nn2c(O)cc(-c3ncccc3C)nc2c1-c1ccc(OC)c(OC)c1 19521403 CEONGLKNBHYAGV-UHFFFAOYSA-N 390.443 4.052 0 40 GIAB CCn1nc2c(c1C(=O)N[C@H](c1ccncc1)c1ccc(C)c(C)c1)CCCC2 19524106 ZWWPFGJLCIXUSR-JOCHJYFZSA-N 388.515 4.313 0 40 GIAB c1ccc(CN2CC[C@H](NCc3ccc(-n4cnc5ccccc54)cc3)C2)cc1 21841288 ZNRVTZXTKBGQQV-QFIPXVFZSA-N 382.511 4.390 0 40 GIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(C)C 25052575 OGCDZEUNKSWWPC-NRFANRHFSA-N 391.471 4.027 0 40 GIAB COc1ccc(C)cc1Nc1nnc(S[C@H](C)C(=O)NC2CCCC2)s1 28676212 TVWSYFOIGYVWFO-GFCCVEGCSA-N 392.550 4.138 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccs3)no2)cc1 31684740 WYVXRZQJGIWTGH-UHFFFAOYSA-N 399.472 4.326 0 40 GIAB COc1ccc(OCCOC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1 36648313 KEOPGWXQFPTBGQ-UHFFFAOYSA-N 387.432 4.123 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccc(C)cc2c1C 40179624 VGBGPKXRQTUJBA-UHFFFAOYSA-N 383.400 4.106 0 40 GIAB Cc1ccc2c(ccn2CCC(=O)Nc2nnc(Cc3ccccc3)s2)c1 40266832 OKMSFGNTJZQPCV-UHFFFAOYSA-N 376.485 4.421 0 40 GIAB C[C@H](CNC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccccc1 43455978 QPDYRIQTWSUTJF-GFCCVEGCSA-N 391.265 4.146 0 40 GIAB Cc1nc2ccc(C(=O)N(C)Cc3ccccc3OC(F)(F)F)cc2nc1C 45894086 BCNDPNHXBUPQPW-UHFFFAOYSA-N 389.377 4.417 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N1CCc2[nH]c3ccc(Cl)cc3c2C1 48365327 KOZSECWKXUXQLF-UHFFFAOYSA-N 378.815 4.126 0 40 GIAB CC(=O)c1csc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CCOCC2)n1 53460081 MZPYSLKMHDWLJB-UHFFFAOYSA-N 398.406 4.051 0 40 GIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)N1CCC[C@H]1C1CCCCC1 56680997 VBHQLFWLJBFLCR-NRFANRHFSA-N 379.504 4.473 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)N[C@@H](C)c3ccccc3)n2)cc1 57486876 SEAZPFLTAYPAMP-KRWDZBQOSA-N 386.455 4.391 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCCCOC3CCCC3)c12 61256278 CAIFOZGFASOUHA-UHFFFAOYSA-N 379.460 4.277 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccccc2C)nc2ccsc2c1=O 67335138 TVSREXUZWRNRJR-ZDUSSCGKSA-N 387.530 4.468 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)c[nH]c12)Nc1ccccc1F 71328111 PKPQGNFDYWVWJS-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB CCCCC(F)(F)[C@]1(O)CC[C@H]2[C@H](CCCCCCC(=O)O)C(=O)C[C@H]2O1 71757975 WGFOBBZOWHGYQH-COCVIAQXSA-N 390.467 4.310 0 40 GIAB biogenic C[C@@H](Oc1cccc(F)c1)C(=O)Nc1nc(-c2ccccc2Cl)ns1 72275578 LBSYXGWTENQQRT-SNVBAGLBSA-N 377.828 4.404 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349371 VKKWJUVOADPFLQ-LJQANCHMSA-N 375.447 4.231 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@H]([C@H](NC(=O)C2CC2)c2ccccn2)C1 72398562 PJTRSEHMOFUPPA-PPIOEHGWSA-N 389.543 4.464 0 40 GIAB COc1cccc(CCNC(=O)[C@@H](C)Sc2cc(Cl)ccc2Cl)n1 79056971 DBBCSXJNGFLGJV-LLVKDONJSA-N 385.316 4.237 0 40 GIAB CCCCn1nc(C)c(CNc2nnc(-c3ccc(OC)cc3)o2)c1Cl 95943637 LSYDPNXHZKIAIZ-UHFFFAOYSA-N 375.860 4.316 0 40 GIAB Cc1ccc(SC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 102542413 WCUZDYDYHNLMBT-HZVDNRATSA-N 389.476 4.239 0 40 GIAB O=C1CS[C@H]2NC3=C(CCCC3=C3SCCS3)[C@H](c3ccccc3)N12 102827857 RMCAMTCIVAOVLU-HKUYNNGSSA-N 388.583 4.320 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)[C@@H]1C[C@H]2CC[C@H]1C2 104671157 PEVCUZJWJGUCFW-FKWRQYOWSA-N 388.939 4.133 0 40 GIAB CCOc1ccc(NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 157312040 MUTRQRCRQNJCNO-UHFFFAOYSA-N 386.757 4.335 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCCc1ccc(OC(C)C)cc1 216327811 RVXXKWJGTWSASR-JOCHJYFZSA-N 385.504 4.389 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219328394 NJCHRSRSGJWUCV-MSOLQXFVSA-N 375.440 4.268 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220351751 DLVDZKHBNLPQGQ-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 222412204 KBONCJADFRBLFQ-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CC(C)c1ccccc1OCC(=O)NCc1nc(-c2ccccc2Cl)no1 222814225 MZXMHFODUIULFU-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB COc1ccc(CCC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C 223074374 BXIRYUUSHRJXMJ-UHFFFAOYSA-N 399.878 4.298 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1C 223127651 AJHHSBBZFIJBQI-QGZVFWFLSA-N 389.517 4.201 0 40 GIAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1 223553641 MTERNUXATBZKEG-QFIPXVFZSA-N 396.531 4.193 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223653625 QUUSXIODOGMZLM-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1OC 224585342 CFIVPAPXNXJMSC-VQTJNVASSA-N 378.501 4.089 0 40 GIAB CCCOc1ccc(CCC(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1 225685671 WXNIHACIYACVDH-QHCPKHFHSA-N 392.543 4.067 0 40 GIAB CCN(C[C@@H](O)COCCOC12CC3CC(CC(C3)C1)C2)C1CCCCC1 226072390 RDMZABSFBLMXRE-OCKRMRLHSA-N 379.585 4.004 0 40 GIAB O=Cc1cc(Br)c(Sc2nnc(COc3ccccc3F)o2)o1 408553176 OSQLTDUENNTGIZ-UHFFFAOYSA-N 399.197 4.107 0 40 GIAB CCCN1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O 408955048 VOBOIERXERRUEA-YVMONPNESA-N 395.072 4.251 0 40 GIAB Cc1cccc(-n2ncc(NC(=O)N[C@@H](C[C@@H]3CCCO3)C(F)(F)F)c2C)c1 654110250 GTQYBRXMBXDCHN-RDJZCZTQSA-N 396.413 4.111 0 40 GIAB COc1cc(NC(=O)NC[C@@H]2C[C@H](c3ccccc3)CO2)cc(Cl)c1OC 667287546 KVKFRGMKLBFQRT-HOCLYGCPSA-N 390.867 4.051 0 40 GIAB C[C@H](Cc1cccc(O)c1)NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1 1117849853 AEDWMUHLTJLGNF-LLVKDONJSA-N 378.350 4.133 0 40 GIAB COc1ccc(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1452640 PBNQSKHQBFSMBM-INIZCTEOSA-N 387.694 4.162 0 40 GIAB COCCOC(=O)c1c(C)oc2ccc(OC(=O)/C=C/c3ccccc3)cc12 2146985 YHLPWNNABLAPEF-DHZHZOJOSA-N 380.396 4.163 0 40 GIAB biogenic COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 2480693 DYUBSUDYQXJLKO-UHFFFAOYSA-N 395.436 4.482 0 40 GIAB COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2CCc2ccccc2)cc1 2532741 AHXBGWNUNWNYQA-QFIPXVFZSA-N 394.496 4.053 0 40 GIAB Cc1ccccc1OCCN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 2653599 PZWRVMBPBVLQCM-IBGZPJMESA-N 393.270 4.148 0 40 GIAB CCOc1ccccc1-n1c(S[C@H]2CCCCC2=O)nnc1-c1cccnc1 3345460 VOYXOLGZOHFXIQ-IBGZPJMESA-N 394.500 4.332 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1 3398278 DJMQOYGLDOLZGC-UHFFFAOYSA-N 389.455 4.324 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)NC(=O)NC1CCCCC1 3430834 FSFKADLZYWAVPW-ZDUSSCGKSA-N 389.546 4.449 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2ccccc2Cl)cc1OC 4120264 JSSWQAGWMDPAIX-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB NC(=O)c1c(NC(=O)CCSc2ccc(F)cc2)sc2c1CCCCC2 4496846 IWXCKQKVXICLTJ-UHFFFAOYSA-N 392.521 4.376 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(OC)cc1)OCO3 4849540 ZZOCXKCJWXKZEJ-UHFFFAOYSA-N 396.468 4.265 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1 4940377 XVZBQNDSHBMIGJ-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB CN(C)CCCN(C(=O)c1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1 5122675 LMTCLLGVNDHNTE-UHFFFAOYSA-N 393.434 4.312 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1C 5139614 NOTIWXXUGPLYEQ-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Br)c1nc2ccccc2c(=O)[nH]1 5173702 MXEQVDFWBCPCGD-SECBINFHSA-N 379.641 4.479 0 40 GIAB C[C@@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc(Cl)cn1 5174788 XPDYERMUKPVIGR-LLVKDONJSA-N 376.844 4.179 0 40 GIAB Cc1cc(Br)cc2c1N(Cc1ccc(OC(C)C)cc1)C(=O)C2=O 5234860 HLBFSJBODDWWPC-UHFFFAOYSA-N 388.261 4.274 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1cccn(Cc2ccccc2Cl)c1=O 5269962 OCMZMVZIICMZQF-HNNXBMFYSA-N 378.859 4.141 0 40 GIAB O=c1oc2c(Cl)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc2s1 5553254 UBXIPKLVEYPOMO-UHFFFAOYSA-N 391.857 4.462 0 40 GIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 5717273 ODVQXILCIMATBA-UHFFFAOYSA-N 377.278 4.391 0 40 GIAB O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1 5783025 NYPGCPUFBDMIEH-UHFFFAOYSA-N 378.497 4.082 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 6334074 OYXHFNHMPZLYDH-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB CCN(CC)CCOC(=O)[C@](O)(c1ccccc1)c1cc(C)c(C)c(C)c1C 6382275 XTIDJHFRSNESGD-DEOSSOPVSA-N 383.532 4.041 0 40 GIAB CC(C)c1ccc(Cn2c(CCNC(=O)CC[C@H](C)O)nc3ccccc32)cc1 6657748 HPHZGMAZVKAZRA-SFHVURJKSA-N 393.531 4.028 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1ccccc1C(F)(F)F 7052599 VRVDPGZQSMZHAI-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1ccc2cc(COC(=O)CNC(=O)C3CCCCC3)c(Cl)nc2c1C 7135620 YLVABXCTWODDKV-UHFFFAOYSA-N 388.895 4.245 0 40 GIAB COc1ccc(Br)cc1COC(=O)c1ccc2ncsc2c1 7151537 ILJZWVMTMPHTJT-UHFFFAOYSA-N 378.247 4.424 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(C(=O)O)cc2Br)cc1Cl 7604157 JJPBBJWGFHXCJF-UHFFFAOYSA-N 398.640 4.127 0 40 GIAB COc1ccc(-c2nc(CSc3nc4nc(C)cc(C)n4n3)cs2)cc1 7653505 SQPYSNDCDZCBFK-UHFFFAOYSA-N 383.502 4.166 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2c(C)cccc2s1 7808208 CMORZLPCFOLBRI-UGSOOPFHSA-N 381.501 4.388 0 40 GIAB CCN(C(C)=O)c1nc(COC(=O)c2cc(C)nc3ccc(C)cc23)cs1 7985615 LLQZDCMSYLIRID-UHFFFAOYSA-N 383.473 4.038 0 40 GIAB COc1ccc(-c2nnc(SCCCOc3ccccc3C(=O)O)o2)cc1 8731657 UPPBZPYFEUIRBZ-UHFFFAOYSA-N 386.429 4.005 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccccc1OC(F)F 10114989 YTRYCYYPFBNQAG-UHFFFAOYSA-N 380.441 4.332 0 40 GIAB COc1ccc(CN(Cc2c[nH]c3ccccc23)C[C@H]2CCCO2)cc1OC 12187294 XELIEWXHXOQVKU-LJQANCHMSA-N 380.488 4.366 0 40 GIAB CCCOc1ccccc1CN1CCC(NC(C)=O)(c2ccccc2F)CC1 12344764 OSBMAXLGTFFVSQ-UHFFFAOYSA-N 384.495 4.242 0 40 GIAB O=C1S/C(=C/c2cccc(O)c2)C(=O)N1Cc1ccccc1Br 12470082 ZJXNQSOETGTXQM-OQLLNIDSSA-N 390.258 4.391 0 40 GIAB CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)ccc1Cl 12605338 DIZFCBKDPNGCCF-CQSZACIVSA-N 394.924 4.286 0 40 GIAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3SC(F)F)CC2=O)cc1 12905839 AWWMERPXRARMHI-GFCCVEGCSA-N 392.427 4.002 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 12911888 KIZCSEWRAZWKCV-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 13993814 YGUHSYCEDWIFRH-GOSISDBHSA-N 388.467 4.331 0 40 GIAB CCCCN(C(=O)c1ccc(-c2ccccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 14230355 IUBLHSRAMJRPHG-AWEZNQCLSA-N 395.908 4.029 0 40 GIAB CCOC(=O)c1cc(OCC(=O)Nc2ccc(C)cc2)c2cc(Cl)ccc2n1 15829017 TZXVTZJLMNQLFP-UHFFFAOYSA-N 398.846 4.391 0 40 GIAB Cc1ccc2c(C)c(CCC(=O)N(C)CCOc3ccccc3F)c(=O)oc2c1 16263385 VZUFYTFYJCNSJI-UHFFFAOYSA-N 397.446 4.019 0 40 GIAB CC(C)(C)c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1 16323318 SUQJCACHMVAVAW-UHFFFAOYSA-N 382.777 4.089 0 40 GIAB CCOc1ccc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1 17015335 BEJNOTXNHIXWQQ-UHFFFAOYSA-O 396.898 4.080 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1F)N(Cc1cnc(C)nc1)CC2 19287254 VMWSNAHCZIOXOE-QHCPKHFHSA-N 393.462 4.089 0 40 GIAB COC(=O)Cn1cc(CNC2(c3ccc(OC)cc3)CCCC2)c2ccccc21 19553810 HNQSVWZQNLCZHL-UHFFFAOYSA-N 392.499 4.382 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1NC(C)=O 19680624 SHNNYDRXQSCKGE-UHFFFAOYSA-N 397.452 4.088 0 40 GIAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CN3CCOCC3)c3ccccc32)cc1 19708597 WMOIOHFBUXNJFL-RUZDIDTESA-N 392.543 4.149 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)CC(C)(C)CC(=O)NCCc2ccc(Cl)cc2)C1 19840652 ZHAWQCCYFGUJMO-IRXDYDNUSA-N 392.971 4.310 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C)c1 20893154 JKXKYRFCUUOLEK-UHFFFAOYSA-N 376.504 4.366 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1 21307621 XXADPWNMLGPMEE-IBGZPJMESA-N 379.456 4.331 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cn2C 22237232 PNSCVXTUNYRSSX-UHFFFAOYSA-N 390.361 4.208 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(C)sc2c1 22255179 INDWLDVXWLKTEJ-UHFFFAOYSA-N 382.894 4.458 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl 22408764 ZQXMGALCPZEBPX-CQSZACIVSA-N 396.274 4.049 0 40 GIAB Cc1nc2cc(NC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)ccc2o1 24773829 OBBJGEWBZHODKK-INIZCTEOSA-N 387.848 4.231 0 40 GIAB CCc1noc(CSc2nc3cc(Cl)ccc3c(=O)n2CCC(C)C)n1 25067407 MJKCBBQNZBMBCA-UHFFFAOYSA-N 392.912 4.334 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 29882731 QRLYBMHEKGMPPP-UHFFFAOYSA-N 394.559 4.065 0 40 GIAB Cc1nccn1CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 30696941 POJOZAADCIMIMB-UHFFFAOYSA-N 386.249 4.385 0 40 GIAB CCOCCCNC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1 30822332 OSZCUKXQZQXSAV-QFIPXVFZSA-N 382.529 4.340 0 40 GIAB CC(C)(C)c1cc(NC(=O)[C@@H]2Cc3ccccc3O2)n(Cc2ccccc2)n1 32753662 QWIWWMCHKWZZJK-IBGZPJMESA-N 375.472 4.171 0 40 GIAB CC[C@@H](C)c1ccc([C@H](NC(=O)N2CCN(c3cnccn3)CC2)C(C)C)cc1 32891569 NWHNCEJYCKUBGO-XMSQKQJNSA-N 395.551 4.219 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)NCCCCCCC(C)C)c1 32925348 DJTNUDUECLQCBT-UHFFFAOYSA-N 397.585 4.445 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccnc1 35288841 OUSTUJHONZUVBJ-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB O=C(O)c1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1O 35648285 CFMPKQVNTIIUEH-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 36365816 NPIFVKTYBTZWLH-UHFFFAOYSA-N 379.363 4.485 0 40 GIAB COc1ccc(CC(=O)NCC2CCC(c3nc4ccccc4n3C)CC2)cc1 38671777 DAKHWGDEGFKGCJ-UHFFFAOYSA-N 391.515 4.215 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3ccccc3N(C)c3ccccc3)cc2NC1=O 40119800 LHPBBOONLZIWES-OAHLLOKOSA-N 387.439 4.426 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 40128173 PPMOJOIBJNQAOC-UHFFFAOYSA-N 375.837 4.131 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)c1ccc(CN3CCCC3)cc1)CC(C)(C)O2 44855560 PCKYEHDVUWOCHN-OAQYLSRUSA-N 394.515 4.323 0 40 GIAB CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2F)cc1 46575144 ZJAHFFSQRNENKW-UHFFFAOYSA-N 398.459 4.043 0 40 GIAB C[C@@H](Sc1nncs1)C(=O)Nc1ccc(CN2CCCC[C@H]2C)cc1 55459041 ASQOBXXXAFLOOW-ZIAGYGMSSA-N 376.551 4.032 0 40 GIAB Cc1noc(C)c1CCC(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1 55647277 FKDHKBREZGVQPZ-OAHLLOKOSA-N 379.460 4.075 0 40 GIAB COc1ccc(-c2noc(CN(C)Cc3c(F)cccc3Cl)n2)cc1OC 58016084 AWAVGMCRCLVAAE-UHFFFAOYSA-N 391.830 4.178 0 40 GIAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)N1CCc2ccccc21 58160604 YRBUJUPBBLGMCN-LJQANCHMSA-N 377.513 4.413 0 40 GIAB Cc1noc(Cl)c1CCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 58357676 WKYUVSXZMPYKOU-UHFFFAOYSA-N 389.883 4.224 0 40 GIAB CCCCN(C)c1ccc(C(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)cc1 58440974 AWNWBNRXXQGVOQ-QFIPXVFZSA-N 393.531 4.016 0 40 GIAB Cc1cc(C2=N/C(=C/c3cnn(Cc4ccccc4Cl)c3)C(=O)O2)c(C)o1 59741645 OMNAXDPRKUTYCZ-QGMBQPNBSA-N 381.819 4.139 0 40 GIAB Cc1noc(C)c1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1cccc(F)c1 61719028 CTLMDBCQSCTWBI-GFCCVEGCSA-N 386.404 4.331 0 40 GIAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1F 62162392 DTCPODOHMSIVJW-INIZCTEOSA-N 376.431 4.101 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2ccc(F)cc2)C1 72358923 XJVJSTZOYMAFJE-SFHVURJKSA-N 393.437 4.371 0 40 GIAB O=C(Nc1nc(-c2cccnc2)ns1)c1cccnc1Oc1ccccc1 89845812 PIGAEPUPGJUGNL-UHFFFAOYSA-N 375.413 4.040 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CC[C@]2(CC(=O)N(c3ccsc3)C2)C1 96077550 SWNYKBYQNVDTOC-SFHVURJKSA-N 394.418 4.036 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccccc2-c2ccsc2)cc1F 96122960 RPSONRIISKTJSB-UHFFFAOYSA-N 377.462 4.041 0 40 GIAB Cc1ccc(CN2CCC3(CC2)CN(CCN2CCCC2)Cc2ccccc23)o1 96242598 QGLLWWROKYKATL-UHFFFAOYSA-N 393.575 4.033 0 40 GIAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@@H](c2cccc(F)c2)N1c1ccccc1 96834717 VBJIACMVMBJVTM-XMMPIXPASA-N 397.453 4.260 0 40 GIAB Cn1cnnc1-c1ccc(NCc2cccc(OCc3ccccc3F)c2)nc1 97162790 ANKWNONVUMZFPH-UHFFFAOYSA-N 389.434 4.207 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@@H]2c2cccc(O)c2)C[C@@H](c2cccs2)C1 102752569 VDAFZCSEAJJCCR-PIGZYNQJSA-N 380.429 4.466 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118915460 RUDATBOHQWOJDD-JBSVZXSMSA-N 392.580 4.478 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529434 YWMYIXKFCDFJSQ-GOSISDBHSA-N 388.533 4.104 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 222496274 QQICMXSKSGBTMM-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CCn1c(Cl)nc2cc(C(=O)NCCC(=O)Nc3cc(C)ccc3C)ccc21 222550395 RVZNOTQLDYJKML-UHFFFAOYSA-N 398.894 4.085 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 223005358 HMCCPATZXSGAEF-ZDUSSCGKSA-N 379.909 4.267 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223092788 WQGRQJMSNIMPCJ-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB COc1cc(C)c([C@H](C)NS(=O)(=O)Cc2ccccc2F)cc1C(C)C 223323560 ORJXKPVSXYCVKU-HNNXBMFYSA-N 379.497 4.447 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224225648 FDDAWJXDJAXIFG-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225556396 SKGFGDLBTDUENT-QGZVFWFLSA-N 386.923 4.215 0 40 GIAB O=C(CCc1ccc(Cl)c(F)c1)N[C@@H](c1cccnc1)C1CCOCC1 225619788 PQHPGJZGFPFVTE-HXUWFJFHSA-N 376.859 4.091 0 40 GIAB COC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)ccc1OC 225767772 WGUYISARYDLJDG-UHFFFAOYSA-N 397.471 4.331 0 40 GIAB Cc1ccc(NC(=S)NC2(c3cccnc3)CCCC2)cc1N1CCCC1=O 225870099 PLLDVNZBIYCPNV-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB Cc1cc(C)c(OCC(=O)n2nnc3cc(Br)ccc32)c(Cl)c1 226359806 HOZGKPNLXREUNE-UHFFFAOYSA-N 394.656 4.183 0 40 GIAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccnc1Cl 408623199 RYHCAYKLNPAVKD-UHFFFAOYSA-N 381.798 4.169 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1F)Oc1ccccc1 409000010 DLUYIADTJSNKAY-FQEVSTJZSA-N 378.403 4.164 0 40 GIAB CCOc1ccc2ccc(OCC)c(/C=C3/C(=O)N(CC)C(=S)N3C)c2c1 409042692 XLFUPRQMTJDUII-AQTBWJFISA-N 384.501 4.057 0 40 GIAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCC(=O)O 409115069 IGISZLAXQXBESP-WQRHYEAKSA-N 395.455 4.092 0 40 GIAB O=C(c1cnnc(-c2ccccc2)c1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 519638479 FDOFNDAPEVLGGO-UHFFFAOYSA-N 397.482 4.115 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(CCc2ccccc2Cl)n1 585266123 LUEXHBYUQISNBJ-UHFFFAOYSA-N 395.890 4.292 0 40 GIAB CCn1c(CN2CCC(COc3ccccc3)CC2)nc2cc(C(=O)O)ccc21 652401849 FTJXULRCZDTZGA-UHFFFAOYSA-N 393.487 4.045 0 40 GIAB Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)[C@@H]1CC[C@H](C2CC2)N1 653121606 ZXCWNDSPGXIVKR-MSOLQXFVSA-N 392.478 4.157 0 40 GIAB O=C(Cc1coc(-c2ccc(F)cc2)n1)Nc1ccccc1N=c1cc[nH]cc1 684851488 DAJNEKBJXHRCNT-UHFFFAOYSA-N 388.402 4.222 0 40 GIAB COc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1OC 646360 NXODKJJCAJNDTC-UHFFFAOYSA-N 378.453 4.191 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 665828 DLXVXPFIHYDBQL-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB CC1(C)CC(=O)c2cc(-c3ccc(Br)cc3)n(CC(=O)O)c2C1 753939 WMBBPFSZPHOPJR-UHFFFAOYSA-N 376.250 4.157 0 40 GIAB Cc1cccc([C@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3c2ccc(O)c3C)c1 881923 SLLNBTHOSAZHHL-VGOFRKELSA-N 382.529 4.266 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCCO)c23)CO1 2412466 HGFSVLGSSUIGGD-GOSISDBHSA-N 381.567 4.228 0 40 GIAB COC(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccc(Br)cc2)cc1 2475106 MROULZWCFGGPLT-MRXNPFEDSA-N 392.274 4.014 0 40 GIAB CCOc1ccc(-[n+]2cc(-c3ccc4c(c3)OCCO4)n3c2CCCCC3)cc1 2684725 PGXUHFQWIPMRNI-UHFFFAOYSA-N 391.491 4.328 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccccc1F 3356735 COVQNLYZYBDSOM-UHFFFAOYSA-N 391.446 4.149 0 40 GIAB CCC[C@@H](C)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1 3580367 QHGDBWNPPVIRGE-GFCCVEGCSA-N 380.539 4.077 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CC[C@H](C)[C@H](C)C2)cc1 4066642 VEHRTWCKUOCSOF-ZZXMYQEDSA-N 386.492 4.081 0 40 GIAB O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1 4167027 RLVBCYMOZUJPOH-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB CC(C)c1nnc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)s1 4388593 AYRXWFFODPBMEH-UHFFFAOYSA-N 387.534 4.126 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1 4411316 TVQDBRRFOFGWDS-LQHFQCQCSA-N 376.537 4.281 0 40 GIAB biogenic COC(=O)COc1nc(SC)nc2sc3c(c12)CC[C@H](C(C)(C)C)C3 5481486 RAPVTNFPIJMRKE-JTQLQIEISA-N 380.535 4.116 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 5511287 KYGKYFQXCGIKIC-UHFFFAOYSA-N 398.506 4.193 0 40 GIAB Cc1nn2c(SCC(N)=O)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 5562685 LRPDRMBTOQQMJY-UHFFFAOYSA-N 388.924 4.233 0 40 GIAB O=C1Nc2cc(Br)cnc2OC1(c1ccccc1)c1ccccc1 5589574 ANELWYMAVBGVMX-UHFFFAOYSA-N 381.229 4.119 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1 5782884 XCZMZTIBEYMZAJ-GOSISDBHSA-N 386.835 4.323 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(F)cc1 6171566 SMAWRHPNEQESPK-QGZVFWFLSA-N 395.883 4.074 0 40 GIAB CCCNc1c(NS(=O)(=O)c2ccc(C)c(C)c2)c(=O)oc2ccccc12 6914068 IZHHAUJNFUSTBU-UHFFFAOYSA-N 386.473 4.033 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 7640922 BGYHLZUXGLGZOC-JOCHJYFZSA-N 392.430 4.366 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2ccccc2)cc1 7765716 DWBGOBYOKVRFRH-UHFFFAOYSA-N 383.444 4.295 0 40 GIAB COc1cc(NC(=O)c2ccccc2OCc2csc(C)n2)cc(OC)c1 7920003 XZBXLLUCGFCEAE-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB COc1cccc(N2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c1 7962250 WASOUKGKZVOHBE-UHFFFAOYSA-N 399.541 4.151 0 40 GIAB O=C(CSc1ncnc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 7988951 SBMBDAYVGGUOMJ-UHFFFAOYSA-N 398.797 4.428 0 40 GIAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 8186603 OTWDWXHBXDRGNB-UHFFFAOYSA-N 388.423 4.452 0 40 GIAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1F 8472291 UZCOJCMSNWLCMK-UHFFFAOYSA-N 395.430 4.401 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc1 8560888 HYMZXILUUDQSOT-UHFFFAOYSA-N 393.472 4.140 0 40 GIAB Nc1nc(/C=C\c2ccccc2)cc(-c2cc(/C=C/c3ccccc3)nc(N)n2)n1 8655199 RAZLWQPTMTYSMG-HEEUSZRZSA-N 392.466 4.439 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nonc1-c1ccccc1 8869493 BGHRCHXBNSNSMB-SNVBAGLBSA-N 378.215 4.449 0 40 GIAB O=C(NCC1CCC(C(=O)O)CC1)c1ccc2noc(-c3ccccc3)c2c1 9053779 ROSVTHFURAMZMI-UHFFFAOYSA-N 378.428 4.116 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)c(C)c1 9094834 HZGWZDMVTSVYGJ-QGZVFWFLSA-N 396.512 4.071 0 40 GIAB O=C(Nc1cccc(Cl)c1)Nc1nc(C(=O)NCc2cccs2)cs1 9319548 GOQJCUHBLLZQPY-UHFFFAOYSA-N 392.893 4.432 0 40 GIAB COc1cc(/C=C/C(=O)N2CCCSc3ccccc32)cc2c1OCCO2 9377565 BLNMMKTVZWPZEW-BQYQJAHWSA-N 383.469 4.009 0 40 GIAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)C4CC4)ccc3c2C)c1 9419371 XXJUOAPBTHGXNI-UHFFFAOYSA-N 379.412 4.338 0 40 GIAB biogenic Cc1csc(=O)n1CC(=O)N[C@H](CCCc1ccccc1)c1ccccc1 11078241 VUJYEKBILJMHOZ-HXUWFJFHSA-N 380.513 4.099 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccccc1 11434309 JHOJYCSIVHPGLG-AWEZNQCLSA-N 391.851 4.033 0 40 GIAB O[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3cccs3)nn21 12336924 SHZIWDHKVLDJTC-QGZVFWFLSA-N 382.445 4.212 0 40 GIAB CCCOc1ccccc1OCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12577421 XNIGEPYQLQTIJL-GOSISDBHSA-N 379.460 4.094 0 40 GIAB Cn1c(C[C@@H](NC(=O)c2ccc3c(c2)OCO3)c2ccccc2)nc2ccccc21 12627379 LYERWFJMDNPNKU-LJQANCHMSA-N 399.450 4.016 0 40 GIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nnc(C(C)C)s2)s1 12779593 RSPKZRLHDPCCDW-UHFFFAOYSA-N 376.482 4.414 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 12868035 VETGWHBVKJIDBN-UHFFFAOYSA-N 378.859 4.091 0 40 GIAB CCc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 12949589 AQHPDAXLMFQYNU-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 12977743 BTGLJWSVMKTJPE-IOFSEFHDSA-N 380.532 4.449 0 40 GIAB Cc1ccc([C@@H](OC(=O)CCNC(=O)c2ccccc2Cl)C(F)(F)F)o1 12987551 DICCGSCTEVTQSC-OAHLLOKOSA-N 389.757 4.208 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)N1CCC[C@H]1c1nnc2ccccn12 12996003 CVDIZNGSIKXYNE-FQEVSTJZSA-N 398.466 4.139 0 40 GIAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1ccc2oc3ccccc3c2c1 13141766 AODZJAWIRNEHON-IAGOWNOFSA-N 391.423 4.057 0 40 GIAB CC(C)CCNC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 13955620 ODFFNZVSWXAHQQ-HSZRJFAPSA-N 389.499 4.266 0 40 GIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)Nc1nccs1 14112212 FEAAWYWLDBVFRZ-CMDGGOBGSA-N 387.468 4.102 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1C 15529259 JOYNAWXDJOHOER-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC(=O)N[C@@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(C)C 15593539 ZOHKHGRYGCKQFY-LJQANCHMSA-N 381.501 4.371 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)cc1 16176142 DCSXWDVZRLWCIB-LJQANCHMSA-N 396.512 4.497 0 40 GIAB COc1ccc(CC(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c(OC)c1 16299250 XXHDVZHUHLTZAL-MRXNPFEDSA-N 377.893 4.253 0 40 GIAB CCc1onc(C)c1C(=O)N1CCC[C@H](c2nc(C)cc(-c3cccs3)n2)C1 19521115 JSXZQGXESMGQSP-HNNXBMFYSA-N 396.516 4.392 0 40 GIAB COc1ccc(CCC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1 19554605 VZMUTQKYSPRQQS-JOCHJYFZSA-N 389.499 4.066 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccccn2)C1 19591325 LYDZMDLMKFTRTA-SANMLTNESA-N 399.538 4.320 0 40 GIAB c1cc(NCc2ccc(OC[C@H]3CCCO3)cc2)cc(OC[C@@H]2CCCO2)c1 19738619 MHAUTJUGDLGDOF-PKTZIBPZSA-N 383.488 4.414 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2ccc(I)cc2)cc1 20133955 MDMWASZUXCHZMI-IZZDOVSWSA-N 394.208 4.056 0 40 GIAB Cc1cc(S(=O)(=O)Nc2c(C)cccc2C(C)C)ccc1N1CCCC1=O 20494955 RMZJMWPIHHXFNK-UHFFFAOYSA-N 386.517 4.354 0 40 GIAB O=c1c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c[nH]c2ccc(F)cc12 20746010 RWZLTDMVDVIQDI-UHFFFAOYSA-N 375.281 4.403 0 40 GIAB Cc1cccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3)no2)n1 21524654 GGHPBYXRKUWRKX-UHFFFAOYSA-N 386.411 4.125 0 40 GIAB Cc1cc(CN[C@@H]2CCN(Cc3ccccc3)C2)c(C)n1-c1ccnn1C(C)C 22912513 BWGCPTIZXZGWLY-HSZRJFAPSA-N 391.563 4.236 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)c1 23080666 IPIFHLRSJKWYQM-UHFFFAOYSA-N 397.544 4.296 0 40 GIAB Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(Cl)c(Cl)c1 27933078 HTZLXDOHLOWZBK-UHFFFAOYSA-N 380.197 4.337 0 40 GIAB Cc1ccc(CN(Cc2ccco2)C(=O)c2cc(=O)c3cc(F)ccc3o2)o1 27989482 MNIQGNFRGWRAPI-UHFFFAOYSA-N 381.359 4.269 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 27997761 GGTJRRHYIMQUON-UHFFFAOYSA-N 389.377 4.481 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32397513 NFGTWYDOMBGFQG-APWZRJJASA-N 386.517 4.241 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCCC2)cc1 32426200 IJKGTGZIXMMRRF-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3c(-c4cccc(F)c4)nsc32)cc2c1OCO2 36559071 RECZBZPJHHFAJT-ZDUSSCGKSA-N 398.415 4.161 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)cc1 36748785 MNZWUDYXPXBHOB-QFIPXVFZSA-N 375.472 4.307 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1OC(F)(F)F 40104284 YCRAPSBKGANAPJ-UHFFFAOYSA-N 382.338 4.368 0 40 GIAB COc1cccc(CC(=O)Nc2ncc(Cc3ccc(F)c(F)c3F)s2)c1 40110715 LYOQAJCGRGLFFU-UHFFFAOYSA-N 392.402 4.341 0 40 GIAB CC(C)c1cc(Cl)ccc1O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 42783120 UZRBEHPNMMCPJD-ZFWWWQNUSA-N 383.872 4.305 0 40 GIAB COCc1c(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)oc2ccccc12 43944221 JXLHFLCFROUSTI-GOSISDBHSA-N 386.879 4.265 0 40 GIAB CCCc1nc(CN2C(=O)N[C@@](CC)(c3ccc(Cl)cc3)C2=O)cs1 48354475 UICKDEYEIJTRGD-SFHVURJKSA-N 377.897 4.106 0 40 GIAB Cc1cc(NC(=O)N(CCCN(C)C)Cc2ccc(Cl)c(Cl)c2)no1 58008089 GRVWHYDAKMMFLH-UHFFFAOYSA-N 385.295 4.276 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC[C@@H](N2[C@@H](C)CC[C@H]2C)C1 58217905 HAIRCOFRSFMERV-SFNKJDCFSA-N 378.944 4.280 0 40 GIAB CCOC(=O)[C@@H]1CCCCN1C(=O)c1sc(-c2ccc(C)cc2C)nc1C 60354313 LPSYMNLALWJKMN-KRWDZBQOSA-N 386.517 4.293 0 40 GIAB Cc1nnc(Cn2cnc(-c3ccccc3)c2-c2nc3c(s2)CCCC3)o1 65458717 CMQPQYQLHFZOPY-UHFFFAOYSA-N 377.473 4.292 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(C(C)C)nn1-c1ccccc1 71285016 JADJBXLDHZQWMF-UHFFFAOYSA-N 392.459 4.215 0 40 GIAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1 72191970 VGANYNDHLRZOJK-ZDUSSCGKSA-N 387.534 4.177 0 40 GIAB Nc1nc(COC(=O)[C@H]2C[C@H]2c2ccccc2C(F)(F)F)nc2ccccc12 72301276 SNNPMQBOSHUKEZ-KBPBESRZSA-N 387.361 4.078 0 40 GIAB COC1(CNC(=O)c2cccc(Br)c2)C2CC3CC(C2)CC1C3 96123865 BFSMXAYFAGSBKR-UHFFFAOYSA-N 378.310 4.020 0 40 GIAB CC(C)(C)C(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)C2CCC2)c2nccs2)CC1 100223396 SUEPABAYXIJJMJ-HLLBOEOZSA-N 391.581 4.069 0 40 GIAB COc1ccccc1[C@@H]1Nc2ccccc2-c2nc(=O)c(-c3ccc(C)cc3)nn21 101459241 RLEXXRLKFMBCMI-HSZRJFAPSA-N 396.450 4.262 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@H]1C2 102624471 BTUCOQAOMFLIKK-KKFDQILXSA-N 388.596 4.432 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 104804636 UDTUWIWYBMUTPN-RYQLBKOJSA-N 397.544 4.412 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)c1cccc(N3CCCC3=O)c1)CC(C)(C)O2 219214986 LAPHTMRBBHLCEB-IBGZPJMESA-N 378.472 4.154 0 40 GIAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccccc1OC)c1ccc(OC)c(OC)c1 219567665 UCRWTUIDKLBPGO-DLBZAZTESA-N 387.476 4.137 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222719186 DYUZAYLUXKPBRS-SUMWQHHRSA-N 375.852 4.146 0 40 GIAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC 223548958 KEARGLHGKXLLQG-QHCPKHFHSA-N 396.531 4.482 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223606102 GXMXCVGTNBZVNB-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB Cc1cc(C)cc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)c1 224083604 RBAIVMIHNJPVBC-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB Cc1ccc(CSCCNC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1 225293884 ODLIISRUYAEIAF-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@H](C)c2ccc(OC)cc2)ccc1Cl 225464655 WGXABQJGQWPANW-LLVKDONJSA-N 378.881 4.183 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC(C)C)cc1 225531063 OWRNCAAOMZCMEP-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB O=C(c1ccc(O[C@@H]2CCSC2)nc1)N(Cc1ccccc1)c1ccccn1 225713232 FNLWKYVMVSQWTD-LJQANCHMSA-N 391.496 4.208 0 40 GIAB CCc1ccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1 225723159 JEUDGDDUPMQBDW-GOSISDBHSA-N 376.547 4.090 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CC[C@@H](c2noc(-c3cccs3)n2)C1 245180666 ZFOUPJWOIHHMGG-LLVKDONJSA-N 389.864 4.090 0 40 GIAB Cc1cc(Nc2cccc(C3CCN(C(=O)CCc4ccccc4)CC3)n2)[nH]n1 257207890 BJUJNKIASQSCNF-UHFFFAOYSA-N 389.503 4.196 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)n(C)n1 257219034 DFIVZQQZCVKMKR-IBGZPJMESA-N 396.466 4.239 0 40 GIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccc(F)cc4)[C@@H]3C[C@H]21 257235713 GZBLQFCEWBOYIB-UKAVVXHISA-N 381.447 4.358 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@@H](c3cc(-c4ccc(F)cc4)cc(C)n3)C2)cn1 257328703 XGTUCUABTRLSPY-GOSISDBHSA-N 390.462 4.314 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)c1 408627937 ONJYSFMMFIPJNR-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB CCc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2CC(=O)O)cc1 408882180 NUVRXTZFCQSQMW-UHFFFAOYSA-N 382.441 4.441 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2ccc(-c3nccc(C)n3)cc2)C2CC2)cn1 528983330 USZQPYFBWICJME-FQEVSTJZSA-N 389.459 4.128 0 40 GIAB CC(C)(CNC(=O)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1)C(F)(F)F 585080052 UZEOCSDJVMXBGW-GFCCVEGCSA-N 389.487 4.499 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2CCC[C@@](O)(C(F)(F)F)CC2)cc1 585084461 CKMOAVZIVRILDH-IBGZPJMESA-N 398.425 4.150 0 40 GIAB CN([C@@H](CCc1ccccc1)C(F)F)S(=O)(=O)c1cccc2cnccc12 585123476 HFZYBHWDXXVVLX-SFHVURJKSA-N 390.455 4.122 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2C)C1 622794431 ABYXTAPMHJAIEF-JQVVWYNYSA-N 392.499 4.097 0 40 GIAB O=C1N(CC2CCCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 1889040940 SSFVEMYOBILFOS-UHFFFAOYSA-N 388.464 4.147 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)c(C)n1 2037834714 GSPGAUMSIJXWHE-QGZVFWFLSA-N 396.564 4.495 0 40 GIAB CCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3 1357937 SHVQDYUDVRFCFR-UHFFFAOYSA-N 387.530 4.134 0 40 GIAB O=S(=O)(Nc1cccc(COCc2ccc(F)cc2)c1)c1ccc(F)cc1 1405921 IIHAYRCUQIYICK-UHFFFAOYSA-N 389.423 4.482 0 40 GIAB CCN(CC)c1ccc2cc(C(N)=O)/c(=N\c3ccc(F)c(Cl)c3)oc2c1 1514145 WQKFRGPAXWVPRH-HIXSDJFHSA-N 387.842 4.403 0 40 GIAB Cc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1C 2687233 DDEJLHLNCDFDRI-UHFFFAOYSA-N 393.258 4.005 0 40 GIAB CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1cccc2ccccc12 3267876 ZKRYGEBBBKVQTR-UHFFFAOYSA-N 395.480 4.461 0 40 GIAB Cc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1 4316595 QDUXEWBPVBAPGG-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)sc2c1CCCC2 4558268 JVGAHABOPQDNFI-CQSZACIVSA-N 387.501 4.436 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)[C@@H]1C 4563491 YLZJGRAEIOZXIE-XJKCOSOUSA-N 392.956 4.169 0 40 GIAB Cc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccoc2C)c1C 4851707 MWTRPQZNUVEWSI-UHFFFAOYSA-N 396.516 4.167 0 40 GIAB CC(=O)Nc1ccccc1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 4950252 DWOWJLQQPLGEMP-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)c1cccc(Br)c1 5099277 XIUHEXOGKAMCHC-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1Cl 5343737 UJVZBQUNXLPNRU-UHFFFAOYSA-N 378.215 4.350 0 40 GIAB CC(=O)/C(=C\C=C\C=C\c1ccccc1)C(=O)c1c(O)c2ccccc2n(C)c1=O 5631540 IQJUWUIGFPUHIQ-XKDDQYLCSA-N 399.446 4.212 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 5740252 QNZDLCJGCICHCB-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB CC(C)n1c(S[C@@H]2CCOC2=O)nc2scc(-c3cccs3)c2c1=O 5938640 LDIOLGUAOJILLQ-GFCCVEGCSA-N 392.527 4.175 0 40 GIAB C[C@H](NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1cccs1 6460967 XSYZGEQRFNFGBY-HNNXBMFYSA-N 380.469 4.257 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(F)cc1Cl 7848316 IQBMDYOLWSLWMV-GFCCVEGCSA-N 375.831 4.045 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccccc1 7890784 HRUHDLFHJSDFRM-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB O=C1c2ccccc2N[C@H](c2cnn(-c3ccccc3)n2)N1Cc1ccccc1 8162737 DMRGYEUHEMRFSY-QFIPXVFZSA-N 381.439 4.034 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(C2CC2)nn1-c1ccccc1 8312396 UOGATENNICBVNA-UHFFFAOYSA-N 386.455 4.129 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c(OC)c1 8313948 LBWRBFLAAMVFSJ-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB COc1ccc(CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C2CC2)cc1 9586064 NAHPDJPINSBFDK-UHFFFAOYSA-N 378.472 4.017 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCCOCc1ccccc1 10103522 UMOHIFOGQJPAKJ-UHFFFAOYSA-N 399.878 4.046 0 40 GIAB COc1cccc([C@@H]2CCCN2CC(=O)Nc2cccc(Br)c2)c1 10225839 UFYWJSHHFGCHRS-SFHVURJKSA-N 389.293 4.233 0 40 GIAB CCCn1c(NC(=O)c2cc(C3CC3)nc3onc(C)c23)nc2ccccc21 10652953 PRPCIWHGUXPCCI-UHFFFAOYSA-N 375.432 4.421 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H](c2ccnc(-c3cccnc3)n2)C1 12119343 FBPARXLDSAWYOO-GOSISDBHSA-N 392.890 4.141 0 40 GIAB CC(C)Oc1ccc(CN2CCC(c3noc(-c4ccccn4)n3)CC2)cc1 12220285 BQCUDFZQSJIPBG-UHFFFAOYSA-N 378.476 4.298 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2cc(F)cc(F)c2)C1 12238657 BHGALERKHJGASP-LJQANCHMSA-N 394.425 4.260 0 40 GIAB CCc1nnc(S)n1-c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C 12394446 BJVDAFYDCSCXAV-UHFFFAOYSA-N 382.320 4.287 0 40 GIAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)CC 12407109 VFCPHCBWQZJFBO-UHFFFAOYSA-N 376.522 4.395 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)N[C@H](C)c2cccc3ccccc23)c1 12536067 OVBMCUGFFIEOKE-OAHLLOKOSA-N 382.485 4.092 0 40 GIAB CSCC[C@H](NC(=O)COc1ccccc1Cl)c1nc2ccccc2[nH]1 12539088 YVRFRSVNVOJNGG-INIZCTEOSA-N 389.908 4.206 0 40 GIAB O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)c1ccc2c(c1)OCCO2 12601096 UJACBKQYMPKUNH-UHFFFAOYSA-N 381.409 4.137 0 40 GIAB CCc1ccc([C@@H](NC(=O)C2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1 12763875 PHOWAHWVPFKGCH-NRFANRHFSA-N 382.504 4.208 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1 12862224 QSFGBNDFXBYOIZ-UHFFFAOYSA-N 389.830 4.086 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COCC(=O)Nc1cc(Cl)ccc1C 12916373 YYMMAJJOKVGMRX-UHFFFAOYSA-N 381.259 4.204 0 40 GIAB Cc1csc(=O)n1CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 12995056 GODBIEHUEREVPU-UHFFFAOYSA-N 387.530 4.278 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714119 JQIITRADHDTKRD-SFHVURJKSA-N 394.924 4.140 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 14368468 PNFQSSJQHNVWBF-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB C[C@H]1CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32 14671884 ZLJIUTXQPFJWNO-WHEQGISXSA-N 396.487 4.391 0 40 GIAB O=C(N[C@@H](c1ccncc1)c1ccc(Cl)cc1)[C@@H]1OCOc2ccccc21 19375072 ZGLSAJXKYHFSKI-WOJBJXKFSA-N 380.831 4.048 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)N(C)CCOc3ccccc3C)c2C)cc1 21710111 BZXFTACANLIJSK-UHFFFAOYSA-N 391.515 4.316 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)N(C)C 21805459 GLSCMCFYVXHRFO-GOSISDBHSA-N 399.878 4.036 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1OC 22525652 XSMFIOREBFWBKQ-GOSISDBHSA-N 385.504 4.227 0 40 GIAB CCN(CC)CCN1Cc2c(sc3c2CCCC3)N(C(=O)c2ccccc2)C1 22804553 GXRUSKBDYKAYPF-UHFFFAOYSA-N 397.588 4.389 0 40 GIAB CC(C)c1nnc(SCC(=O)NC2CCCC2)c2c1cnn2-c1ccccc1 23137601 DLHCWQSAHZCDNX-UHFFFAOYSA-N 395.532 4.090 0 40 GIAB CCN1CCN(C2(CNC(=O)c3oc4cc(C)ccc4c3C)CCCCC2)CC1 28292633 GHRZTXIKGLZGOP-UHFFFAOYSA-N 397.563 4.120 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)[C@H]3Cc4ccccc4S3)cc2)CC1 29358629 DQWABGPYCCFBNA-JOCHJYFZSA-N 380.557 4.252 0 40 GIAB COc1cccc(-c2ccc(SCc3nc(-c4ccccc4)no3)nn2)c1 33262473 KXVQDFRMIBZFRH-UHFFFAOYSA-N 376.441 4.495 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4cccc(Cl)c4)c3N)n2)cc1 38486905 DHVQXJUIFIWLJY-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB COc1ccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)c(OC)c1 40119746 YJDNPDCFGFWYGL-UHFFFAOYSA-N 399.878 4.341 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)N2CCn3cccc3[C@H]2c2ccccc2)c1 48310507 BGLAQTYETQHXLR-OAQYLSRUSA-N 389.455 4.302 0 40 GIAB O=c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cn1Cc1ccccc1F 49007417 LZZKEWRQIQKLLZ-UHFFFAOYSA-N 381.794 4.406 0 40 GIAB COc1ccc(C(=O)CN2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)cc1 49597434 ULWFBDRQGNBAGA-UHFFFAOYSA-N 399.874 4.031 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(OC)c(O)c1)NC2 55214732 NJPVIOQQGAERBP-HSZRJFAPSA-N 394.471 4.182 0 40 GIAB O=C(O)[C@@H]1CCCN1c1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3 57063798 KCOVEOQYROLWKA-INIZCTEOSA-N 393.512 4.214 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1F 58151764 AYJNSMIVZZPYIN-IRXDYDNUSA-N 396.890 4.483 0 40 GIAB COc1cc(CCC2CCN(C(=O)c3cccc4cn[nH]c34)CC2)cc(OC)c1 58202658 VDXIUGKWCPQQLS-UHFFFAOYSA-N 393.487 4.065 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)O)c1 60360618 IHUIEIGYOOKTDH-UHFFFAOYSA-N 380.274 4.171 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)ccc21 64947122 SEEGUXRQADGDKL-UHFFFAOYSA-N 390.530 4.397 0 40 GIAB FC(F)(F)c1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccccn3)n2)cc1 67898576 RMDRSVDDVCWUIO-SFHVURJKSA-N 388.393 4.064 0 40 GIAB biogenic,in-vitro CCOc1cccc(CNC(=O)c2cn[nH]c2-c2ccc(OCC)c(Cl)c2)c1 72329318 QKOKNIRKYFQBOH-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB Cc1cccnc1Nc1ccc([C@H]2CCCN2C(=O)CC2(O)CCCCC2)nc1 72353151 LTDRHEYADWBWLI-HXUWFJFHSA-N 394.519 4.277 0 40 GIAB CCc1ccc(OCCn2c([C@H]3CCCN3C(C)=O)nc3ccccc32)cc1 82086483 REIIIIOZGGOJOB-JOCHJYFZSA-N 377.488 4.361 0 40 GIAB COc1cc(NCc2cc(Br)cs2)ncc1Br 97022676 XOFCYYAAAFSGCW-UHFFFAOYSA-N 378.089 4.289 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)c1ccccc1)[C@@H]2NC(=O)c1ccccc1 100364924 RVXBNSBZNVTNRD-DBYOASNMSA-N 376.500 4.040 0 40 GIAB CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(Cl)c1 100426643 RREISCSDCSLLDX-IAGOWNOFSA-N 377.916 4.420 0 40 GIAB Cc1ccn(C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)/c(=N/C2CCCCC2)c1 102197339 HAIKEEDWWDZEOH-OZZWHHLJSA-N 395.528 4.151 0 40 GIAB O=C([C@H]1CCCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)C1)N1CCC(Cc2ccccc2)CC1 169704914 IIEMIRGCPDLRGC-NGSHPTGOSA-N 392.587 4.392 0 40 GIAB CN(c1ccc(C(=O)Nc2cccc3ccccc23)c(Cl)c1)S(C)(=O)=O 222508515 AXELQJAQSBMHBL-UHFFFAOYSA-N 388.876 4.141 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222783756 IODSETGSVGUORA-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 224016836 LKOQXFZZJLAADU-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224677410 DLCDGITVWWQCCH-GOSISDBHSA-N 396.506 4.234 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)CC1 225338500 GCUUSJXKBZEZOT-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCc2ccc(OC)cc2)c1 225557213 JHRWVYQZGUBIRH-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB COc1ccc(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)cc1C(=O)O 226856857 LZNZVBUNZCRPOU-UHFFFAOYSA-N 398.392 4.061 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4ccc(O)cc4OC(C)(C)[C@H]3C[C@@H]21 257222949 DVGIRBJIDIHTQW-NBOOPKSLSA-N 375.465 4.019 0 40 GIAB CC(C)[C@H](C)NC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306137068 QKTBNGMIDFHBIP-KRWDZBQOSA-N 387.487 4.020 0 40 GIAB Fc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4cccc(F)c4)C2)OC3)cc1 306140134 ULIQQHOIJMWBPG-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB CCCCOC(=O)c1cc(NC(=O)CSc2nnc(C)s2)ccc1Cl 408599788 KSPBBOPHDVUZNT-UHFFFAOYSA-N 399.925 4.188 0 40 GIAB CCCNC(=O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)ccc1C 408606369 PBLLMDSHEMDZBV-UHFFFAOYSA-N 382.485 4.089 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C 408681780 STJXDUNGEXYZCY-SFHVURJKSA-N 380.488 4.336 0 40 GIAB COC(=O)c1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1 408813435 NYGLJEVSKKTFAJ-UHFFFAOYSA-N 387.868 4.198 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)n2cc(C(C)=O)c3ccccc32)cc1 409200300 RGAHWDVWWXOZSW-AWEZNQCLSA-N 378.428 4.220 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3cn(C)cn3)cs2)cc1 585294891 LFGJFIAJLJCOBL-IBGZPJMESA-N 395.532 4.028 0 40 GIAB CC(=O)N(C)c1ccc(NC(=O)NCC(C)(C)c2ccc3ccccc3c2)cn1 626590297 YXQCQABZABZMFR-UHFFFAOYSA-N 390.487 4.317 0 40 GIAB Cc1cc(C)nc(-n2nc(C(=O)N3Cc4ccccc4-c4ccccc43)cc2C)n1 677885417 BPYXSKLONNXMCG-UHFFFAOYSA-N 395.466 4.415 0 40 GIAB O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1 786265 DGZZBJQKBXUQTE-UHFFFAOYSA-N 381.885 4.303 0 40 GIAB CCCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12 2424754 NSIWYDYBQRUDGH-UHFFFAOYSA-N 390.443 4.121 0 40 GIAB Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1ccco1 2438640 USBCNPCHAFIDRJ-UHFFFAOYSA-N 383.411 4.407 0 40 GIAB COC(=O)c1ccc([C@H]2C(C)=C(c3ccc(Cl)cc3)N=C3N=NNN32)cc1 2647869 CPULZGQOUORIJN-QGZVFWFLSA-N 381.823 4.156 0 40 GIAB CN(C(=O)COc1ncnc2sccc12)C(c1ccccc1)c1ccccc1 2662790 JYFUIFWOQKUDMN-UHFFFAOYSA-N 389.480 4.318 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1 2734273 BVUGQMOQTZHXKR-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2)c1C 3474718 NJAYZTWSEIJNJZ-OAHLLOKOSA-N 394.446 4.279 0 40 GIAB COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccncc2)cc1 4690053 YYMRWTRYEZCNOL-FYYLOGMGSA-N 387.439 4.341 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(OC)c1)OCO3 4849541 YQBHRIARVGBZBD-UHFFFAOYSA-N 396.468 4.265 0 40 GIAB COc1ccc(N[C@H]2SC(=O)N(c3ccc(Br)cc3)C2=O)cc1 4853065 GQOVDHVBXBACKF-AWEZNQCLSA-N 393.262 4.096 0 40 GIAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)OC(C)(C)C)C1=O 5007332 HISCLJFXSLHZSW-BOPFTXTBSA-N 399.468 4.226 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)c1 5149495 UIFBKKNBRCBPGG-FQEVSTJZSA-N 387.391 4.140 0 40 GIAB Cc1sc2nc(CSc3nc4ccc(Cl)cc4[nH]3)[nH]c(=O)c2c1C 5175229 MZEMNLILSFMZRF-UHFFFAOYSA-N 376.894 4.423 0 40 GIAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 5516253 VEMSTSLRXQWXAU-XZOQPEGZSA-N 393.450 4.194 0 40 GIAB Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2C=O)c(C)c1 5871813 QKKKLZPLZXPMMT-UHFFFAOYSA-N 376.250 4.204 0 40 GIAB O=C(Nc1cccnc1)c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 6257369 TZQJDHCPPGPAPL-UHFFFAOYSA-N 380.411 4.267 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)c1 6553316 AWIDKEMHUXFNEH-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(-c3ccccc3O)nc21 6669772 PUNAUYWRNALITR-UHFFFAOYSA-N 385.427 4.066 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1 6913912 CUGTUXDMVIQXCP-UHFFFAOYSA-N 384.480 4.475 0 40 GIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 7388090 VYPHGIJTZCLNEL-UHFFFAOYSA-N 399.922 4.287 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1cc(C(F)(F)F)ccc1-n1cncn1 7671853 RSGVDDTUKVRQEQ-UHFFFAOYSA-N 398.747 4.260 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2cc(=O)oc3c(C)c(O)ccc23)c(OC)c1 7741049 DFXHDPPGJATJPZ-IBGZPJMESA-N 395.455 4.161 0 40 GIAB O=C1CC[C@@]2(C(=O)OCc3ncc(-c4ccccc4)o3)Sc3ccccc3N12 7777946 KQIPCYUEAOHRFT-NRFANRHFSA-N 392.436 4.014 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7928358 LFUMJQIWNDUIHK-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)C1CCC1 8115112 PSOPELJRULPWNE-UHFFFAOYSA-N 384.242 4.153 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H](C)C2CC2)cc1 8278351 DHEZOKVDRVJSAW-INIZCTEOSA-N 375.472 4.135 0 40 GIAB CCCOc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(C)cc3)c(=O)n12 9029140 CRNNVXZIHOQBIE-UHFFFAOYSA-N 393.468 4.259 0 40 GIAB CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccccc1OCC 9357180 XIYXXNNFGDFKAH-SJKOYZFVSA-N 375.494 4.123 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1Cl 10138467 RXWVXPCGKHTTAB-FQEVSTJZSA-N 387.911 4.111 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1 10186661 ZOBRXHXDIRZMQB-UHFFFAOYSA-N 388.471 4.395 0 40 GIAB Cc1cccc(OCCn2c(CN(C)C(=O)c3ccco3)nc3ccccc32)c1 11667133 QIJFODFZSMGVBY-UHFFFAOYSA-N 389.455 4.289 0 40 GIAB COc1cc(OC)c(-c2nc3cnccn3c2NCc2cccs2)cc1OC 12113841 BMNOSOSOOUGVLV-UHFFFAOYSA-N 396.472 4.096 0 40 GIAB CCOC(=O)c1ccsc1NC(=O)CN(C)[C@H](C)c1cc2ccccc2o1 12793860 OXLQSIUPRFWOJS-CYBMUJFWSA-N 386.473 4.303 0 40 GIAB CCOc1cc2c(cc1NC(=O)Cc1coc3cc(OC)ccc13)O[C@@H](C)C2 12806604 FWWSKNJLRRDRMM-ZDUSSCGKSA-N 381.428 4.345 0 40 GIAB O=C1CC[C@]2(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)SCCN12 12817588 ZCAJBBYZTKHCNS-LJQANCHMSA-N 388.876 4.136 0 40 GIAB Fc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c1 13213753 XBMPPHPSJCEIJU-VXKWHMMOSA-N 397.413 4.025 0 40 GIAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@H]12 13542988 XFNYGKWBCJHCQE-XMTZKCFKSA-N 390.520 4.375 0 40 GIAB biogenic O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1cccnc1 13957638 GUHMMNXCERYOSZ-QHCPKHFHSA-N 396.450 4.137 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1ccccc1 14117968 PYNDSWDSQSXWER-MRXNPFEDSA-N 384.819 4.029 0 40 GIAB COc1ccc(CN(C)Cn2nc(-c3ccc(C)cc3)[nH]c2=S)cc1OC 14238667 IMZFXFQJUPURFE-UHFFFAOYSA-N 384.505 4.023 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1 14413668 AQJDFXYRCKSMJS-UHFFFAOYSA-N 391.496 4.270 0 40 GIAB CCN1CCC(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1 14523923 YPNVUFVZXAXJTH-UHFFFAOYSA-N 393.409 4.107 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(Br)c1 14553343 YXFRYKDTWIWGRH-UHFFFAOYSA-N 383.698 4.158 0 40 GIAB Cc1cccc(N2CCN(C(=O)Cc3sc(C)nc3-c3cccs3)CC2)c1 15840111 YWGSDZAIGLNOSV-UHFFFAOYSA-N 397.569 4.380 0 40 GIAB Cc1ccc(-n2ncc(-c3nnnn3-c3ccccc3)c2C(F)(F)F)c(C)c1 16285051 VIPQTSYTIWSHJW-UHFFFAOYSA-N 384.365 4.151 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccccn2)ncc1-c1ccccc1Cl 19291727 GADCEHYRJPZJBJ-UHFFFAOYSA-N 376.851 4.205 0 40 GIAB O=C(Cc1ccccc1F)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21 19348187 ITXIRJFNAWJXFJ-WPYKKVEZSA-N 384.470 4.034 0 40 GIAB COc1ccc2[nH]c(C)c(-c3csc(NC(=O)[C@@H](C)n4ccnc4)n3)c2c1 19581505 NBFNJEWHQUJAGT-GFCCVEGCSA-N 381.461 4.005 0 40 GIAB COc1ccc(Cc2cc(C)nc(C3CCN(Cc4ccnn4C)CC3)c2)cc1 19691851 ATQFDDCHEIYPSN-UHFFFAOYSA-N 390.531 4.103 0 40 GIAB Cn1c(CCC(=O)NCc2ccccc2N2CCCC2)nc2cc(Cl)ccc21 19714200 MADNWFWPYFCUFN-UHFFFAOYSA-N 396.922 4.076 0 40 GIAB c1ccc(CN2CCO[C@@H](CSc3nnc(Nc4ccccc4)s3)C2)cc1 19830001 QCYILIOLHLNPDQ-GOSISDBHSA-N 398.557 4.275 0 40 GIAB CCc1ccc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2c1 20426971 FWDGVBXLSVTNIN-RMKNXTFCSA-N 388.511 4.186 0 40 GIAB O=c1[nH]c(=S)n(Cc2ccccc2Cl)c2c1CN(C1CCCCC1)CN2 20546416 JFDJZZLIOBCDDV-UHFFFAOYSA-N 390.940 4.125 0 40 GIAB CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256876 GMPMKDCRCLGCFX-UHFFFAOYSA-N 399.516 4.379 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)Nc1ccccn1 22465893 RKEUXOOZFMFSSS-UHFFFAOYSA-N 381.819 4.005 0 40 GIAB Cc1c(NC(=O)C2(c3cccc(Cl)c3)CCC2)c(=O)n(-c2ccccc2)n1C 24232271 NDMBNTOKHAVTJG-UHFFFAOYSA-N 395.890 4.198 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24931253 OMCYYKKLLIZEQD-HXUWFJFHSA-N 379.891 4.321 0 40 GIAB CC(C)c1noc(CSc2nc(-c3ccccc3Br)n[nH]2)n1 25450674 DVRUFMGRJWLYFN-UHFFFAOYSA-N 380.271 4.033 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)o2)cc1 30030077 ZNUYOCVCNFIXRN-NRFANRHFSA-N 388.467 4.278 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)NCc2ccc3c(c2)OCO3)cc1 30994333 ADHLTFNJJPSGGS-LJQANCHMSA-N 382.460 4.251 0 40 GIAB COc1ccc2cc(C(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)[nH]c2c1 31271653 UQVBONASXBMPDE-IBGZPJMESA-N 380.444 4.171 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1(c2ccccc2)CCOCC1 32766689 RMMNYGKBURUFHN-UHFFFAOYSA-N 392.543 4.037 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 34868169 YOLOUCRIKPXMFH-CFLQYTFWSA-N 376.497 4.070 0 40 GIAB COc1cc(CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)ccn1 36398326 ZGCWMPCYWIDTFF-UHFFFAOYSA-N 385.876 4.220 0 40 GIAB CCCn1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)n1 36614091 SJYUKFCRKHWIOX-UHFFFAOYSA-N 379.395 4.196 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 40088189 COAASFIYMMVKKQ-BBRMVZONSA-N 396.299 4.195 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccsc2)cc1)c1ccccn1 40145417 MSFJNQRNQQQKFN-LJQANCHMSA-N 377.469 4.373 0 40 GIAB Cc1cccc(OCCCNC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1 43976470 PFSMVOGTRGWJMA-UHFFFAOYSA-N 393.443 4.431 0 40 GIAB Cc1c(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)c2ccccc2n1C 44891418 FSOSMOTYOXGFLL-UHFFFAOYSA-N 391.858 4.247 0 40 GIAB CCC[C@H](c1nnnn1C1CCCC1)N1CCN(c2cc(C)ccc2C)CC1 57669571 IBTLVBIOBGJORW-HXUWFJFHSA-N 382.556 4.068 0 40 GIAB Cc1nn2c(=O)cc(CSc3nccn3-c3ccccc3C(C)C)nc2s1 57996433 RCZOXADMUWYDGA-UHFFFAOYSA-N 397.529 4.061 0 40 GIAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(F)cc21 67340617 MVIMFVHCPHLFMI-UHFFFAOYSA-N 397.830 4.176 0 40 GIAB COc1ccccc1Oc1ccc(C(=O)N2CCN(c3ccccc3)CC2)o1 72265330 MTERMXZPLHXDJP-UHFFFAOYSA-N 378.428 4.043 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)CC(C)(C)C)c1C 72341501 GFPPJFCTIIUHCJ-QGZVFWFLSA-N 399.539 4.304 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2cccc(F)c2)C1 72358927 KZJLRUQCNHNOIC-GOSISDBHSA-N 393.437 4.371 0 40 GIAB Cc1ccc2c(c1)CN(Cc1c(C)nn(C(C)C)c1C)CC1(CCN(C)CC1)O2 72394192 OSGJFDYOSGUJFD-UHFFFAOYSA-N 396.579 4.248 0 40 GIAB O=C(c1ccnc(Oc2ccccc2)c1)N1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 79049383 CEKNKAHLZKWCJE-SZPZYZBQSA-N 399.494 4.078 0 40 GIAB O=C(NC1CCCC1)c1ccccc1OS(=O)(=O)C1=Cc2ccccc2CC1 84581792 DSOYGHJIDDIVPA-UHFFFAOYSA-N 397.496 4.055 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)C3=NO[C@H](c4ccccc4)C3)cc2F)n1 95369431 RFMYSAUXNNMRQE-FQEVSTJZSA-N 378.407 4.084 0 40 GIAB CCCCN(CC)C(=O)c1cc(-c2cnc(Nc3ccccc3)nc2)cn1C 96037605 QGCIPGHKSNFEGS-UHFFFAOYSA-N 377.492 4.488 0 40 GIAB O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc(C(F)(F)F)cc1 96277864 FSZXDUFCOSIIIQ-UHFFFAOYSA-N 395.768 4.381 0 40 GIAB C[C@H](NCc1c(F)cccc1N1CCCC1)c1nc(-c2cccc(F)c2)no1 97009665 FSUQZRDDANEEEN-AWEZNQCLSA-N 384.430 4.466 0 40 GIAB COc1ccccc1[C@@H]1C=C(c2ccc(-c3ccccc3)cc2)Nc2nnnn21 101214307 YUFNNXJQYLRDJY-NRFANRHFSA-N 381.439 4.405 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(C)c2c1 101850306 KSDACPVMWHYUGT-CMJOXMDJSA-N 399.487 4.334 0 40 GIAB CC(C)c1cccc2sc(NC(=O)C(=O)CC(=O)c3ccc(F)cc3)nc12 102970709 VVCAAYKFKODWQD-UHFFFAOYSA-N 384.432 4.339 0 40 GIAB C[S@](=O)Cc1ccc(Cl)c(NCc2cn(-c3ccc(Cl)cc3)nn2)c1 120788625 LOOXZPZNQSDLCO-RUZDIDTESA-N 395.315 4.065 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)ccc1Cl 216356552 INKHVPJKHIDJRJ-GOSISDBHSA-N 391.851 4.321 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1ccc(C)cc1C)CC(C)(C)O2 219534322 CJSYLOFEXNJXAA-APWZRJJASA-N 383.488 4.498 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 222840824 VTDNVYYKXONWTG-VQTJNVASSA-N 380.492 4.392 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1C 223212871 JJXRBDVQWDSJTK-QGZVFWFLSA-N 389.517 4.201 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCc1ccc(OC)c(OC)c1 223268116 CQAMRMYFTRZYKH-OAQYLSRUSA-N 397.515 4.099 0 40 GIAB O=C(NC1CCCCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223926353 HKDLKQIVZYZNRD-UHFFFAOYSA-N 386.517 4.330 0 40 GIAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224198257 RIGUMUCYSIKXIM-LEWJYISDSA-N 392.528 4.015 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)NCc1cccc(CN2CCCC2)c1 224623522 ZYQCHRBJCLVREE-LJQANCHMSA-N 380.532 4.490 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225020968 LLBCSBKSLQAAFE-JTQLQIEISA-N 378.906 4.373 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(C)cc2)c1 225388573 YVCMZHPPBUBVCW-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB O=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2c1cccc2C(F)(F)F 225827342 IIWWKNGNXXCFLG-UHFFFAOYSA-N 389.373 4.346 0 40 GIAB Cc1cc([C@H]2CCCCN2C(=O)c2scnc2C)nc(-c2c(C)noc2C)n1 257270218 MTFPWUXGYOGVGH-MRXNPFEDSA-N 397.504 4.189 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCN2CCCC[C@H]2CC)c1C 260742522 WUSFLGICUHJPKM-QGZVFWFLSA-N 391.581 4.113 0 40 GIAB c1csc(CN2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306134000 NBKZYTRYLIXLLK-SFHVURJKSA-N 375.501 4.232 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c(C)c1 408681765 SJWDJHIKIZFHRA-SFHVURJKSA-N 380.488 4.336 0 40 GIAB CCCCCCC1=NN(C(=O)c2ccc(N(C)C)cc2)[C@](O)(C(F)(F)F)C1 408958663 ZUFUTOIBBUDQEX-GOSISDBHSA-N 385.430 4.176 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2C)cc1 408968937 DEBIUTCKBJGOCI-UHFFFAOYSA-N 376.456 4.427 0 40 GIAB CCCNC(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408978558 MTGXGNJPDBUHDY-UHFFFAOYSA-N 384.443 4.285 0 40 GIAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409255854 ZWOVHRVYDGDSHF-XMHGGMMESA-N 383.469 4.338 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)N1CCC[C@H]1C(=O)NC1CC1)c1ccc(Cl)cc1 549840542 NCNXPAGPDONHFG-MSOLQXFVSA-N 391.943 4.270 0 40 GIAB CCc1c(-c2ccccc2)[nH]c2cccc(I)c2c1=O 685938769 XATCTPYPBAPGCN-UHFFFAOYSA-N 375.209 4.362 0 40 GIAB C[C@@]1(CCC(=O)O)Oc2ccc3ccccc3c2[C@@H]2O[C@H](CCCN)CC[C@H]21 2037853975 ODNRCWYOIXEVRF-ZDZLMVPKSA-N 383.488 4.431 0 40 GIAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 678424 ZOLUQOJVDNFGRV-CBGCIVQGSA-N 395.458 4.482 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCCCCC2)sc2c1CC[C@H](C)C2 710217 VNWVEUVEWSPJLR-HNNXBMFYSA-N 392.565 4.254 0 40 GIAB COc1cc(C2=N/C(=C\c3ccc(C(C)C)cc3)C(=O)O2)cc(OC)c1OC 710402 WZZVXZVXKSRJLK-YVLHZVERSA-N 381.428 4.180 0 40 GIAB CCC(=O)Oc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1OC 817997 CVCFZLHUDQYYFD-DHDCSXOGSA-N 385.803 4.009 0 40 GIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12 929751 VOKCQZDGBQTDLK-INIZCTEOSA-N 382.533 4.301 0 40 GIAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1 2635526 GUOFRHAUOGBFPY-UHFFFAOYSA-N 392.427 4.180 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccccc1 2704020 JBERWKUTTVOJFE-OAQYLSRUSA-N 383.403 4.244 0 40 GIAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)C(C)C)CC2 2980293 UVKJDHDCKSVCDP-NRFANRHFSA-N 397.515 4.481 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 3474250 FTGHRFTUXGLVGX-GOSISDBHSA-N 389.904 4.413 0 40 GIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)cc3)nc12 4330870 DTKUBFNVQRDGHC-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB O=c1c2cnn(-c3cccc(Cl)c3)c2ncn1Cc1cccc2ccccc12 4479146 CSCOGFDUIYLSAS-UHFFFAOYSA-N 386.842 4.437 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc2C)c1 4651903 IZCRGWVTRRVKRB-OHFALNGGSA-N 382.485 4.197 0 40 GIAB O=C(CN1CCC(N2CCCCC2)CC1)N(c1ccccc1)c1ccc(O)cc1 4968953 YAHGONPPVZRULV-UHFFFAOYSA-N 393.531 4.007 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)s2)cc1 5008515 OFOZEGGIGVSUTH-LIRRHRJNSA-N 380.469 4.209 0 40 GIAB CN1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 5047658 ULYURLYHRMPCDJ-UHFFFAOYSA-N 385.511 4.209 0 40 GIAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1C 5188725 IHRCHCHKLWNNMW-QOCHGBHMSA-N 399.244 4.012 0 40 GIAB Cc1ccccc1-n1nnnc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5786841 BMKWXGZUJBKZBO-YXJHDRRASA-N 388.537 4.067 0 40 GIAB Cc1cc(OCCCC(=O)Nc2ccccc2N2CCOCC2)ccc1Cl 6248601 YNLUANSFHXKCQJ-UHFFFAOYSA-N 388.895 4.283 0 40 GIAB CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(OCC)cc1 6265238 MJVWJPGHNOWDOG-SJKOYZFVSA-N 375.494 4.123 0 40 GIAB Sc1nnc(CC23CC4CC(CC(C4)C2)C3)n1-c1ccc2c(c1)OCCO2 6402658 IYRXGWFADNTKKA-UHFFFAOYSA-N 383.517 4.086 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccccc2F)CC1 7505027 VSJKLHUSVQRWPT-QGZVFWFLSA-N 384.495 4.239 0 40 GIAB COc1c(Br)cc(Br)cc1CNCc1ccco1 7523761 KFDXQXCPGXGLJF-UHFFFAOYSA-N 375.060 4.103 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 8371556 PHNJGXOTLSWXAS-CXUHLZMHSA-N 386.860 4.323 0 40 GIAB Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1 8577580 OIVHYHWKCXXORS-UHFFFAOYSA-N 383.683 4.129 0 40 GIAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc(OCC)c1OCC 9827766 XKURHAOXBCCFNO-UHFFFAOYSA-N 398.459 4.020 0 40 GIAB CN(CCCNC(=O)c1cc(Br)ccc1Cl)Cc1ccccc1 9982292 ZLSZTAJJDAGSHR-UHFFFAOYSA-N 395.728 4.354 0 40 GIAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)c1ccc2c(c1)CCC2 11372151 IFEZNOAZZPSGEP-UHFFFAOYSA-N 382.533 4.067 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc(OC(C)C)cc1 11913724 OLKFMZBINDZGCQ-SFHVURJKSA-N 399.422 4.459 0 40 GIAB CCc1cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)sc1C 12051593 GLZRGEVHESYOCI-UHFFFAOYSA-N 389.502 4.224 0 40 GIAB Cc1c(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)oc2ccc(F)cc12 12560042 MZQOAJJCRVCJNV-GOSISDBHSA-N 381.382 4.272 0 40 GIAB C[C@@H](NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(-c2ccccc2)cc1 12853621 MLXXSHDNGLXLON-QGZVFWFLSA-N 398.462 4.498 0 40 GIAB COc1ccc([C@@H](NCC(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1 12858375 OQQQLURBZFZZAK-DEOSSOPVSA-N 390.483 4.330 0 40 GIAB COc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1OC(F)F 12940171 GSBDJPAJXGTTIO-INIZCTEOSA-N 393.386 4.107 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 12945198 OQPJYEABDAMGNG-UHFFFAOYSA-N 377.488 4.474 0 40 GIAB Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(Cl)cc1 12982213 QKNUSHVQBLLINK-UHFFFAOYSA-N 384.863 4.496 0 40 GIAB CC(C)CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1Br)C(C)C 13017039 FMFASPNMOCCIJN-WMLDXEAASA-N 397.357 4.144 0 40 GIAB CCNC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 13624107 HZSFUGPVZMWARR-NSHDSACASA-N 381.259 4.149 0 40 GIAB O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc(Cl)c(Cl)c1 13844343 QHFJJFHFVFKMSC-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB COc1ccc(CN(C)C(=O)COc2ccc(Br)cc2Cl)cc1 14227707 APHIGSXLKJYQGB-UHFFFAOYSA-N 398.684 4.149 0 40 GIAB CC(C)N(Cc1ccccc1)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 14245573 UDNOQCNBCMULLA-UHFFFAOYSA-N 385.552 4.381 0 40 GIAB Cc1c(C)n(C(=O)CSCC(=O)N2CCc3ccccc32)c2ccccc12 14608342 PYWQKFQYOHHKMJ-UHFFFAOYSA-N 378.497 4.221 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2cncc(Br)c2)cc1 16141455 GSRCWZMJJNOPNZ-KRWDZBQOSA-N 375.266 4.220 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCc3ccccc3)c2c1 19792131 NCXSZQDBJSWEHP-UHFFFAOYSA-N 392.455 4.243 0 40 GIAB Cc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)cc(C(=O)O)c1O 20144964 WTRKGRAVIBUEKX-UHFFFAOYSA-N 377.396 4.230 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc21 22507967 OSWFJXHLPKNSBJ-UHFFFAOYSA-N 395.459 4.385 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 23122095 HSLCQZDIWCQUOR-UHFFFAOYSA-N 378.432 4.067 0 40 GIAB COc1cccc(-c2nc(COC(=O)Cc3ccsc3)cs2)c1OC 23629007 XJJSVHJYLPIMSJ-UHFFFAOYSA-N 375.471 4.175 0 40 GIAB O=C(OCc1noc(-c2ccco2)n1)c1cc(-c2ccco2)nc2ccccc12 23950345 VXIUOPSKQJYTMD-UHFFFAOYSA-N 387.351 4.495 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)CCN2CCC(c3nc4ccccc4o3)CC2)c1 24993352 CDAGPJIDJBQOFW-UHFFFAOYSA-N 398.528 4.098 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1 27222003 HMZHITSIJILVGA-UHFFFAOYSA-N 386.879 4.424 0 40 GIAB CN(Cc1ccc(F)cc1F)C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 31049257 SOIFAOQABSHADF-NRFANRHFSA-N 394.421 4.095 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1cccc(Oc2cnccn2)c1 32029369 TUKJHMLEDSWQRH-UHFFFAOYSA-N 384.233 4.213 0 40 GIAB COc1ccc2c(COC(=O)C3(c4cccc(F)c4)CCCC3)cc(=O)oc2c1 32876723 GNXOIDUYTIOLPN-UHFFFAOYSA-N 396.414 4.496 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@H]1CCCC[C@H]1C 32902152 JYZZKEVFRRVXOF-DOMZBBRYSA-N 387.505 4.035 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 32902824 OWBKRVDSZQUHTB-HBGVWJBISA-N 386.536 4.129 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(C(=O)N2CCCC2)cc1 32906500 MCLSHRRQDQTPNY-UHFFFAOYSA-N 377.271 4.411 0 40 GIAB O=C(NCc1csc(Br)c1)c1ccccc1Br 32923005 YZRACIRNZWWYCQ-UHFFFAOYSA-N 375.085 4.203 0 40 GIAB CC[C@@H]1CCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12 36618388 YVNMDHCFIMOMDB-OAHLLOKOSA-N 393.443 4.332 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-n1nc(C)cc1C 40104887 SYWHLPAAMGSICA-UHFFFAOYSA-N 392.459 4.272 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2cc3ccc(C)cc3nc2C)cc(OC)c1OC 40111801 NVGOOAPKGRHEFX-CQSZACIVSA-N 394.471 4.368 0 40 GIAB Cc1ccn2c(NC(=O)c3ccnc(N(C)C)c3)c(-c3ccc(F)cc3)nc2c1 40130981 IRMLQTFUNNRHED-UHFFFAOYSA-N 389.434 4.162 0 40 GIAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccccc2)C1 44803841 RRBMZHDGTCTQRU-KRWDZBQOSA-N 390.487 4.274 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1Cl)NCc1ccc(F)cc1Cl 51356078 QEAMWFZZUNGWFV-UHFFFAOYSA-N 390.625 4.259 0 40 GIAB COc1ccc2c(c1)c(C(=O)CN1CCSCC1)c(C)n2Cc1ccccc1 57063783 MLELZOKNRPRLAF-UHFFFAOYSA-N 394.540 4.238 0 40 GIAB CCN1CCN(c2ccc(N[C@@H](C)c3nnc(-c4ccccc4)o3)c(C)c2)CC1 57833275 WAKZMIYAQWTKIA-SFHVURJKSA-N 391.519 4.360 0 40 GIAB NC(=O)CCCCSc1nnc(Nc2ccc(SC(F)F)cc2)s1 58158719 OLBXGIABBXCBCE-UHFFFAOYSA-N 390.506 4.344 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCCc4cc(F)c(F)cc43)cc2)n1 65522961 UISPFZVOHNFUSE-UHFFFAOYSA-N 381.426 4.419 0 40 GIAB Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)no1 69351135 UFIZHFVTGHLSDZ-UHFFFAOYSA-N 384.335 4.131 0 40 GIAB O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 70639994 VEXKRFQVOKXMEG-AWEZNQCLSA-N 378.177 4.476 0 40 GIAB CCc1c(C(=O)Nc2c(C)cccc2C)nnn1-c1ccc(OC(F)F)cc1 71415980 CKYZLQIPNXCVEQ-UHFFFAOYSA-N 386.402 4.300 0 40 GIAB COC(=O)c1c(NC(=O)C[C@H]2OC(=O)c3ccccc32)sc2c1CCCCC2 71821164 RGYLGRQMLRAWDG-OAHLLOKOSA-N 399.468 4.044 0 40 GIAB CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@H](Cc1ccccn1)C(C)(C)C 72306471 SQOBPLRPLSDOCB-FCHUYYIVSA-N 396.531 4.369 0 40 GIAB COc1ccccc1CN1CCC(NC(=O)Cc2ccc3ccccc3c2)CC1 89473674 RNBSNBRZEKCVNY-UHFFFAOYSA-N 388.511 4.172 0 40 GIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCc1ccc(Cl)cc1 95350826 KZWBBVAHFITUTD-HXUWFJFHSA-N 398.890 4.045 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2nc(Br)sc2C(C)C)c1 95480813 MPURPLISOUENTD-UHFFFAOYSA-N 382.283 4.240 0 40 GIAB CN(C(=O)c1c[nH]c(=O)c(Cl)c1)c1nc2c(s1)C[C@H](c1ccccc1)CC2 95958536 HKJOHMQLIDCEAY-CYBMUJFWSA-N 399.903 4.034 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)[C@@H]3CC=CCC3)CC2)on1 100744057 NUKTZUAMEBTGKI-FGTMMUONSA-N 382.508 4.130 0 40 GIAB COCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(F)ccc21 100872641 LZEHOHVOCBQDOF-UTWNGNFCSA-N 390.867 4.282 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103505658 AMAMFJGDDBLJRY-LAQRGFTBSA-N 384.549 4.247 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cn2ccnc2)cc1 134267286 QCITZJPXJNLINK-UHFFFAOYSA-N 395.875 4.356 0 40 GIAB CCc1nnc(S/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)O)o1 214864194 OCSOCQOAACCKOE-JYRVWZFOSA-N 398.868 4.299 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)cc1 216304153 UTHCUEPWXJIITI-HXUWFJFHSA-N 385.460 4.448 0 40 GIAB COc1cc2ccccc2cc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219395808 HZFPANSXPUHNIU-UHFFFAOYSA-N 393.830 4.482 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 222777395 XXGJDVIYHFNUQF-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223283335 OCRSGOBABVMFKW-GOSISDBHSA-N 384.495 4.010 0 40 GIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccccc1Br 224647780 NVEWGFOULWKOAW-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224683358 BVVGLAGEHVLJJU-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1cccc2c1CCCC2 225114194 YQQBGQLEKPKYBN-FQEVSTJZSA-N 395.499 4.371 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225132398 XXYYBVSCOSHECX-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225164101 RUVMXTWUZFCSLF-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225246835 JBGUTBJWVPOJEA-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)Nc3ccc(Br)cc3)n2)c1 225813571 DKYHQXRTMLOWJA-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB COc1cc(C=O)cc(CSC)c1OC(=O)c1cccc(Br)c1 226288783 HQLKKRVDLWQTOO-UHFFFAOYSA-N 395.274 4.352 0 40 GIAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc2sc(N)nc12 226312494 NFTNVRIKQJCOOF-UHFFFAOYSA-N 391.880 4.337 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc(OC)c(-c2ccc(C(=O)O)o2)c1 226351212 QSZPWWROXOOLDM-UHFFFAOYSA-N 390.461 4.047 0 40 GIAB Cc1nc(C)c(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)s1 257339224 ZAUCLZGSZIUJSM-GOSISDBHSA-N 399.491 4.384 0 40 GIAB COc1cc(CO)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1 408539424 HKRPIUHGFFGCAX-UHFFFAOYSA-N 380.440 4.354 0 40 GIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409123376 GQOCSAUHCPWZQU-HGLKBHAMSA-N 399.896 4.209 0 40 GIAB Cc1cc(-n2nc3cc(N)c(Br)cc3n2)c(C)cc1Br 575415191 YJWKFYVYGGZVCG-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB Clc1cc(I)cc(I)c1Cl 642882498 CZRCTPLAOARYNO-UHFFFAOYSA-N 398.796 4.203 0 40 GIAB Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)c1sc2cccc(C)c2c1Cl 677980349 LRRZPOMEPWWPTH-ZDUSSCGKSA-N 389.908 4.417 0 40 GIAB COc1cc(C(=O)N[C@@H](C)Cc2csc3ccccc23)cc(OC)c1OC 1888960420 HZOSESWFYGNKBW-ZDUSSCGKSA-N 385.485 4.288 0 40 GIAB Cc1cc(Nc2nccs2)nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 2037835865 DNPKCRQRAGRMNY-MRXNPFEDSA-N 379.489 4.005 0 40 GIAB CCOc1ccc(-c2cnc(NCc3ccc(OC)c(OC)c3OC)n2C)cc1 819172 RBEBQIWXWZOCHM-UHFFFAOYSA-N 397.475 4.124 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccccc2Cl)NC(=O)N1 862496 QHEKEHBZIOTIQN-INIZCTEOSA-N 376.243 4.260 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)NC4CCCCC4)n3c2c1C 903148 ADTJHNMHIISCOC-UHFFFAOYSA-N 382.533 4.349 0 40 GIAB NC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCC2 947859 QGBPKAGQAFJPAT-UHFFFAOYSA-N 378.453 4.380 0 40 GIAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccs3)cc2)c1 992959 FPEHSKPYTIDCDV-UHFFFAOYSA-N 396.420 4.016 0 40 GIAB COc1cccc(C(=O)N(C)c2nnc(-c3ccc(Cl)cc3)s2)c1OC 1356437 SLXMNWMWRYZPDC-UHFFFAOYSA-N 389.864 4.152 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCCc4ccccc4)n(N)c(=O)c23)C1 2237342 RSQBPKHAIWRSMK-MRXNPFEDSA-N 395.572 4.498 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(c1nccs1)C3=O 2421938 IJTDGSIDBPPHGM-QGZVFWFLSA-N 392.411 4.447 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(C)cc3)N2C1=O 2487223 MOPUBABFXKNSHI-FUHWJXTLSA-N 386.517 4.233 0 40 GIAB CSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1 2706407 RHTXYGHHXUWMKC-UHFFFAOYSA-N 377.926 4.342 0 40 GIAB COc1ccc([C@]2(C(F)(F)F)N=C3Sc4cc(C)ccc4N3C(=O)N2)cc1 3198199 AQJVFAQSWPRIHX-QGZVFWFLSA-N 393.390 4.410 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccc(Cl)c1C 3231748 DUISGGXXPOFODB-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB Cc1nc(NC[C@@H]2COc3ccccc3O2)c2c3c(sc2n1)C[C@@H](C)CC3 3342294 FNUUONPKTUYZRT-GXTWGEPZSA-N 381.501 4.376 0 40 GIAB CCCCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2ccccc2c1=O 3515507 GWMNUADSSLGNHN-OAHLLOKOSA-N 381.501 4.316 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2OC)cc1 4064552 DQOKXAPRQQEBJF-SSPYTLHUSA-N 395.499 4.212 0 40 GIAB biogenic C[C@@H]1CCN(C(=O)COC(=O)c2cc3ccccc3[nH]2)c2ccccc2S1 5037026 XNAMAXQFEIGPKI-CQSZACIVSA-N 380.469 4.242 0 40 GIAB Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1 5115043 QOTCELFHCJGYFK-UHFFFAOYSA-N 396.541 4.423 0 40 GIAB O=C(COc1ccccc1F)Nc1cc(C(F)(F)F)ccc1N1CCCC1 5244218 USLFBMVTTLRPJN-UHFFFAOYSA-N 382.357 4.462 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1 5519302 IDNNZBPWPWCUEQ-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB O=C(O)c1ccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1O 5800184 AWKYUMFEVULKTC-UHFFFAOYSA-N 384.395 4.353 0 40 GIAB COc1ccc(F)cc1C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 6549484 MCQGHOPTDROMGP-UHFFFAOYSA-N 383.448 4.267 0 40 GIAB O=S(=O)(/C=C/c1ccc(Cl)cc1)Nc1ncnc2sc3c(c12)CCC3 6623256 NZRZQMOZXQENSP-CMDGGOBGSA-N 391.905 4.246 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3ncnn32)cc1 6947656 QZUMUSTZTZNCHW-DLBZAZTESA-N 385.265 4.196 0 40 GIAB CCN1C(=O)S[C@H](Cc2ccc(OCc3ccccc3F)c(OC)c2)C1=O 6952910 BBYJCDAYGHZJKI-GOSISDBHSA-N 389.448 4.040 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc2c1OCO2 7363695 PFDXSPWSGHAFME-OAQYLSRUSA-N 392.386 4.334 0 40 GIAB COc1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c(OC)c1 7738606 GFKIXNIMTCGGCK-UHFFFAOYSA-N 387.436 4.003 0 40 GIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2cccc3cccnc23)CC1=O 7929342 VMQCGUQRJSUMNB-IBGZPJMESA-N 388.467 4.318 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1 7948089 RJALEUDMZVNAAC-UHFFFAOYSA-N 399.472 4.326 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cc1OC 7987607 QTYNNXKOEMOKPH-UHFFFAOYSA-N 398.503 4.158 0 40 GIAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 8136484 KZUIAQUEPYIWOW-UHFFFAOYSA-N 398.768 4.113 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cnn(-c3ccccc3)n2)N1Cc1ccccc1 8162730 DMRGYEUHEMRFSY-JOCHJYFZSA-N 381.439 4.034 0 40 GIAB CCOc1ccc(-c2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)cc1OC 8231051 DFPHNXBNWZAEKH-UHFFFAOYSA-N 397.500 4.449 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 8310331 YIQHOASRZMPPAH-FQEVSTJZSA-N 380.488 4.240 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)o1 8428061 BUGHXVLCCPPNSW-HUUCEWRRSA-N 399.491 4.494 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2ccc(Br)cc2)cc1 8517870 WKKBFRMMRJSKSP-UHFFFAOYSA-N 392.318 4.103 0 40 GIAB CCCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)cc1 8613306 KBMRULHOPKMGBK-HSZRJFAPSA-N 396.531 4.441 0 40 GIAB biogenic Cc1nc(-c2ccc(O[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1 8735752 VWPYLFMCRLUGLG-NSHDSACASA-N 391.349 4.470 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810295 GLCGLKZMHZXHTP-LBPRGKRZSA-N 398.887 4.198 0 40 GIAB CCN(CC)CCCNc1nc2sc(-c3ccccc3)cc2c2ncnn12 9482366 DIZMWSHRJUHCJK-UHFFFAOYSA-N 380.521 4.150 0 40 GIAB C[C@@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(Cl)cc1F 10842154 ZHJLZYPLSAOUTJ-LLVKDONJSA-N 375.831 4.267 0 40 GIAB Cc1ccc(-c2cc([C@H]3CCN(C(=O)CC[C@@H](O)c4ccccc4)C3)[nH]n2)cc1 12088166 XXYJYZJARQAEES-NZQKXSOJSA-N 389.499 4.215 0 40 GIAB OC1(c2ccc(F)cc2)CCN(CC2CCN(Cc3ccccc3)CC2)CC1 12363560 SYRWSAIDXADQAX-UHFFFAOYSA-N 382.523 4.021 0 40 GIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 12551532 XECKIGYSLQQCCD-GFCCVEGCSA-N 394.456 4.269 0 40 GIAB COc1cccc(N2CCN(Cc3csc(-c4ccccc4OC)n3)CC2)c1 12588450 AFXAJLWOHZOYLW-UHFFFAOYSA-N 395.528 4.150 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)sc2c1 12749377 WMHUPMSVSBNRIU-INIZCTEOSA-N 395.484 4.283 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc2c(s1)-c1ccccc1OC2 12761182 PIKSMFLDPDILOF-KRWDZBQOSA-N 394.496 4.467 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)Cn1c(S)nnc1-c1ccc(C)cc1 12797210 LSROETVCMIOEML-INIZCTEOSA-N 398.557 4.140 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2ccccc2Cl)n(-c2ccccc2C)n1 12800418 DZSAFAFCOCVFFG-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB COC(=O)C[C@@H](NC(=O)[C@H](C)Sc1ccc(Cl)cc1)c1ccccc1 12879103 LPSBYOJQZIUMFC-SUMWQHHRSA-N 377.893 4.241 0 40 GIAB COc1ccc(CCN(Cc2ccncc2)Cc2ccc(F)cc2)cc1OC 13989460 LXGKPNSMEBUAMD-UHFFFAOYSA-N 380.463 4.483 0 40 GIAB C[C@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1cccc2ccccc12 15814788 QMHFITWZGNPFTC-HNNXBMFYSA-N 397.434 4.173 0 40 GIAB COc1ccc(-c2nc(CNC(=O)COc3ccc(Cl)cc3)cs2)cc1 15832650 SGUFDZDQEACARE-UHFFFAOYSA-N 388.876 4.167 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(Cl)c3)c2)cc1 15883226 XKAVVJMHRRVAFA-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)N1CCCC[C@@H]1CCc1ccccc1 19371013 AITBXBHIJDQTOB-HXUWFJFHSA-N 390.487 4.078 0 40 GIAB COc1cccc([C@H](NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)c2ccccc2)c1 19556904 RFJKVONVOHQSOL-QMHKHESXSA-N 391.515 4.359 0 40 GIAB O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Cl)c1ccccc1 19862467 KURPXBNVPSRPJU-MRCUWXFGSA-N 390.870 4.340 0 40 GIAB C[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1 19939122 CYZNNRXMWOTKEW-CYBMUJFWSA-N 398.919 4.495 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1cc(C)ccc1C(C)C 20144107 PGMIOXVCAXCLSW-UHFFFAOYSA-N 391.851 4.496 0 40 GIAB Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1cccc(C(F)(F)F)c1 20467847 QVOANGJLSBBOBB-UHFFFAOYSA-N 382.292 4.125 0 40 GIAB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccnn2Cc2ccccc2Cl)cc1 24652745 QYBCGCGDLIVIDB-HNNXBMFYSA-N 397.862 4.193 0 40 GIAB Cc1ccc([C@H](NCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)C2CC2)cc1 24761813 XKYSRLOFELAHHV-QHCPKHFHSA-N 392.478 4.308 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1cccnc1SCc1cc(C)on1 24876136 LAXRHRYASJNUKR-UHFFFAOYSA-N 395.484 4.272 0 40 GIAB CCCc1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1 25054828 AXRXWKUSNJEGLW-UHFFFAOYSA-N 396.451 4.096 0 40 GIAB O=C(CCSc1nccc(C(F)(F)F)n1)Nc1ccc(Cl)cc1F 25063990 YLXYXUPSOUKREH-UHFFFAOYSA-N 379.766 4.409 0 40 GIAB NC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)c1 25576748 NMAOZIHLHNQITM-HZPDHXFCSA-N 379.485 4.308 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nccn2-c2cccc(Cl)c2)cc1 26047786 WFHTTYBIGTUFIV-UHFFFAOYSA-N 385.876 4.459 0 40 GIAB O=C(OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(O)cc1O 32957383 RISXIGZCAZRKCG-UHFFFAOYSA-N 387.391 4.286 0 40 GIAB Cc1ccc2c(C(=O)[C@H](C)N3CCN(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 34687789 LVACKMZWIONTTN-KRWDZBQOSA-N 379.479 4.317 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)c2ccccc2)CC1 36171649 PGZXSSATVWPJCJ-UHFFFAOYSA-N 376.378 4.196 0 40 GIAB CCN(Cc1cccc(NC(=O)CCc2ccc(C)cc2)c1)C(=O)C(F)(F)F 36391471 RXRHPQNIZYXVPC-UHFFFAOYSA-N 392.421 4.477 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cc1cnn(-c2ccccc2)c1 39548397 STEZTWBZBFOZNC-HNNXBMFYSA-N 376.485 4.244 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Nc1cnc2ccccc2c1)N1CCCC1 48309703 HUFYBESVKVUAND-OAQYLSRUSA-N 390.487 4.202 0 40 GIAB O=C(CCc1ccsc1)Nc1ccnn1Cc1cccc(Br)c1 48355481 QDESBQAWWFQVAN-UHFFFAOYSA-N 390.306 4.327 0 40 GIAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCCCCC1 55650931 XYJCEIPWRWEDEZ-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C 57774900 ZXACUXTXHDZBDF-WBVHZDCISA-N 395.507 4.283 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1F 58151762 AYJNSMIVZZPYIN-DLBZAZTESA-N 396.890 4.483 0 40 GIAB Cc1nc2cc(NC(=O)c3cccc(-n4cc(Br)cn4)c3)ccc2o1 65577707 AGNDKZRGFFOAPQ-UHFFFAOYSA-N 397.232 4.337 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2cccc(NC(=O)c3cccs3)c2)s1 69741645 LVWWNJSMVPQSSS-UHFFFAOYSA-N 386.502 4.429 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cc(C)no1)N(C(=O)c1ccc(C)s1)CC2 72342726 DUHRZCDOACBEFF-HXUWFJFHSA-N 398.484 4.158 0 40 GIAB O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 72405322 ZRDVMISLMILALN-LLVKDONJSA-N 387.461 4.002 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc(-c2ccccc2Cl)o1 84721965 LYRSXUZKHSLYJM-DOMZBBRYSA-N 392.908 4.030 0 40 GIAB CSc1nccn1-c1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)c1 95350835 VSWBCCIDNROGBO-GJZGRUSLSA-N 383.439 4.445 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)c2)cs1 95392644 LJHOHARGCZIUAS-ZIAGYGMSSA-N 396.516 4.313 0 40 GIAB Cc1cc(C)n(CCCC(=O)Nc2cccc3c2ccn3CCC(C)C)c(=O)n1 95479589 VVTFIFUQYSLSAI-UHFFFAOYSA-N 394.519 4.280 0 40 GIAB O=C(O)c1cc2cc(NC(=O)[C@@H]3CCCN3Cc3ccccc3)ccc2s1 95989475 PLQWYGAXCDMYSO-KRWDZBQOSA-N 380.469 4.203 0 40 GIAB CCOc1ccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccco2)cc1 100423663 VNNQEZICHGWQNR-ROUUACIJSA-N 385.533 4.160 0 40 GIAB COc1ccc(CN2C(=O)/C(=C\Nc3cc(C)ccn3)c3ccccc3C2=O)cc1 101768039 WSTPWSJWKAYBHM-STZFKDTASA-N 399.450 4.034 0 40 GIAB CC(=O)O[C@]1(C(C)=O)C[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 102939290 ADKUELIPIQGUGR-GSDHBNRESA-N 398.458 4.499 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 104917244 AQEAKEGPMJEJAN-ZDUSSCGKSA-N 377.868 4.392 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 108926263 DOQFKGRGAUALFQ-GQIGUUNPSA-N 392.499 4.157 0 40 GIAB CCc1nc(S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)O)n[nH]1 213391280 APUPEQQWWIWWEY-ZROIWOOFSA-N 375.837 4.498 0 40 GIAB CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1)S(=O)(=O)CC 222393121 DLSRQTXIAZPZDG-UHFFFAOYSA-N 380.897 4.077 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 222393818 AXZXZVGMRXLGOZ-IBGZPJMESA-N 388.511 4.244 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 223791524 KKBPXYPUZKDYMX-RTWAWAEBSA-N 392.528 4.304 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1Cl 224948743 JRKNXNITWHJEIO-ZWKOTPCHSA-N 384.892 4.249 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 225015946 ISAYUBFLPQUUSU-SFHVURJKSA-N 382.504 4.361 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCC 225514628 PKMGGWHZUDBTMS-JOCHJYFZSA-N 398.522 4.482 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccc(S(C)(=O)=O)cc1 225722219 OWXPPLRBPSBGJN-GOSISDBHSA-N 376.547 4.145 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225839039 NMZJJNGYBOYRNL-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 226077334 XGSWUYDZIAKHAF-HLDKGHONSA-N 387.483 4.099 0 40 GIAB O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Oc2ccc(O)cc2)[C@@H]1c1ccccc1 245377329 JRSMJBYYPOHFGI-COPRSSIGSA-N 388.419 4.196 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)C1 248340300 USXJIDWZPYNERT-CVAIRZPRSA-N 399.510 4.346 0 40 GIAB Cc1noc([C@@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 257202092 AKKBJMCFYPXUBF-QHCPKHFHSA-N 391.471 4.297 0 40 GIAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 257308293 TWFJEIJGVWZGMB-QGZVFWFLSA-N 398.434 4.224 0 40 GIAB Cc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)n1 408625749 ZCQGQMYECINESJ-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB COc1ccc(C(=O)Sc2nnc(-c3ccc(Br)cc3)o2)cc1 408691573 FOOCQTJYLKJMPY-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c1 409175635 TZRCKRCFPNRIIQ-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB Cc1ccc(NC(=O)N2CCN(Cc3ncccc3Cl)CC2)cc1Cl 528426001 KEMOYKIBIVBXFT-UHFFFAOYSA-N 379.291 4.047 0 40 GIAB O=C(N[C@H]1CCO[C@@H](c2ccncc2)C1)N[C@H]1C[C@H](c2ccccc2Cl)C1 568954588 RQKFSWKTHHNNAF-OGNFBWPZSA-N 385.895 4.201 0 40 GIAB O=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CCCCC3)C[C@H]12 585109810 WNKOFNCUXDWLPJ-SONWIMMPSA-N 396.575 4.270 0 40 GIAB O=C(Nc1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCCC2(CC1)CC2 626378932 JDOPJKUQFTYNMU-UHFFFAOYSA-N 398.528 4.459 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)c2ccc(Cn3cncn3)cc2)cs1 684504074 QSDDLLRQZAFQRZ-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB CN(C)CCN(Cc1cccc(O)c1)C(=O)c1sc2ccccc2c1Cl 1566373115 YYJMOCCWASQHKO-UHFFFAOYSA-N 388.920 4.464 0 40 GIAB Cc1nc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2n1 1775973799 FWUFQTFBMWZXMI-UHFFFAOYSA-N 375.444 4.103 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)c1 644581 YCXJNCRJBMAJON-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 854174 AOYQZYXYJAAWSI-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(F)c(Cl)c1 869754 BHTGXXWVTULFAG-UHFFFAOYSA-N 375.753 4.212 0 40 GIAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 1364541 YHDROEPANMOYCW-UHFFFAOYSA-N 379.485 4.187 0 40 GIAB CSc1nc(NCCCO)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2408229 RQUOUHLSGOGIPJ-UHFFFAOYSA-N 388.562 4.368 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1csc(-c2ccccc2)n1 2627964 CNLAGSHMBCFWNC-QGZVFWFLSA-N 396.493 4.356 0 40 GIAB CC(C)N(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C(C)C 2629520 MPUXSPWJXFLXKW-UHFFFAOYSA-N 380.444 4.297 0 40 GIAB CS(=O)(=O)Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1 3105298 LANIWPJJEXNKGQ-UHFFFAOYSA-N 390.917 4.493 0 40 GIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NCc1ccco1 3242182 IFFNQFDWIUXQEY-UHFFFAOYSA-N 381.482 4.360 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1nc2ccc(Cl)cc2s1 3314869 SDMFEJIQVZHZRE-UHFFFAOYSA-N 391.905 4.394 0 40 GIAB CC[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CC 4087501 LPAZYOHXXPDVOV-XXWNAHEMSA-N 376.570 4.021 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)[C@@H]1CCCO1 4341978 QBJJVUZAIPFLDR-INIZCTEOSA-N 384.819 4.456 0 40 GIAB CCc1ccccc1NC(=S)N1CCC(NC(=O)c2ccccc2C)CC1 4857562 ANGKSNGMFJCMCV-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 5092828 XHLBOAOLNLRFDC-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 5602125 CREATWPNHZGQHS-CVEARBPZSA-N 385.847 4.401 0 40 GIAB CC(C)(C)c1ccc(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1 6219429 MJAXBPNKPZUYKJ-HXUWFJFHSA-N 375.472 4.129 0 40 GIAB CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(OCC)cc1 6265384 MJVWJPGHNOWDOG-YVEFUNNKSA-N 375.494 4.123 0 40 GIAB COc1cc(NC(=O)c2cc(Cl)ccc2OC)ccc1NC(=O)C(C)C 6357764 DBICMAUZUMBJMA-UHFFFAOYSA-N 376.840 4.204 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3cccnc23)N2CCCCC2)cc1 6647873 FAYSYFSEXBEUOW-QFIPXVFZSA-N 389.499 4.200 0 40 GIAB O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1ccc(Br)cc1 7099742 ARYDSZBNCPOIAP-ZROIWOOFSA-N 375.247 4.081 0 40 GIAB COc1cccc(CNn2c(C)n[nH]c2=S)c1OCc1ccccc1Cl 7602675 BQMMVMBXFYSURM-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB COc1cc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc(OC)c1 7969757 JTMZTTBTSZDBFC-UHFFFAOYSA-N 399.878 4.471 0 40 GIAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(-c3ccccn3)nc2c1 8216968 UXCQXMNSLUHJRT-UHFFFAOYSA-N 384.848 4.079 0 40 GIAB CCn1c(SCC(=O)N2CCC[C@H]2c2cccs2)nnc1-c1ccccc1 8314694 WLYLSGJFFILUGM-INIZCTEOSA-N 398.557 4.482 0 40 GIAB CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2cccnc2)cc1 8718510 DQEXIEBUNVESRR-UHFFFAOYSA-N 396.494 4.486 0 40 GIAB Cc1cc(C)cc(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 8890448 MUOKQWZVLZTFJY-UHFFFAOYSA-N 396.512 4.156 0 40 GIAB CC1(C)COc2ccc(NC(=O)COc3ccc4ccccc4c3)cc2NC1=O 8959828 KKHKBQGRGTXHIH-UHFFFAOYSA-N 390.439 4.214 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(F)c1 9566632 JVWIFTIGADWIAX-UHFFFAOYSA-N 388.468 4.372 0 40 GIAB C[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)C1 9784835 IAVHLBUNUOHLDX-GFCCVEGCSA-N 392.912 4.242 0 40 GIAB Cc1ccc(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1Cl 9958229 QTQDLIWVPJQUPP-UHFFFAOYSA-N 381.867 4.208 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1 10249610 HZOLBICOARJKPY-CQSZACIVSA-N 378.929 4.112 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(F)cc1 10334721 KRWGETXWOLIEER-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)[nH]1 10475516 WGUWEGFLFGCBFO-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(Cc1ccccc1)C(C)C 10930394 BONFMOYEPHXOGE-UHFFFAOYSA-N 376.504 4.338 0 40 GIAB O=C(c1ccc(OC2CSC2)cc1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 12116144 YZBIYEXXXLRAEZ-FQEVSTJZSA-N 393.512 4.425 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)c2cc(C(C)C)nn2C)cc1 12162416 OLTCEPRGEMPZBB-GPHNJDIKSA-N 381.520 4.254 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 12526291 JWRBNMTZQQPYCR-HNNXBMFYSA-N 382.485 4.092 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2c1 12630130 ZSRDGCVYIURFLC-IBGZPJMESA-N 397.434 4.030 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)Nc2cc3c(cc2OCC)C[C@H](C)O3)cc1 12782977 YQEFQPGQZWFSHO-ZDUSSCGKSA-N 384.432 4.229 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2cccc(Cl)c2)c1 12787814 PSHNUXFLYDIHPA-SFHVURJKSA-N 375.852 4.100 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc2c(s1)CCCCC2 12845270 JQRJEMVYOHIYHP-UHFFFAOYSA-N 396.434 4.145 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N(C)Cc2nc3ccccc3s2)cc1Cl 12852987 NQNABAXMDXWJMC-LBPRGKRZSA-N 389.908 4.417 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccc(OC(F)(F)F)cc1 12875877 FRNPMXJPJSCCCM-UHFFFAOYSA-N 393.390 4.342 0 40 GIAB O[C@@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@@H]1c1ccccc1 12921366 UXDGSJYPNOOYCA-GCJKJVERSA-N 383.488 4.275 0 40 GIAB COc1ccccc1OCc1nn2c(-c3ccc(F)c(Cl)c3)nnc2s1 13689790 PQVKFOQXRGNSJM-UHFFFAOYSA-N 390.827 4.233 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1 13709882 FJVCMIOYJBKCSS-HNNXBMFYSA-N 393.314 4.418 0 40 GIAB COc1ccc(Br)cc1CSc1nnc(-c2ccncc2)o1 14094657 GVNKKGGCTQOBBO-UHFFFAOYSA-N 378.251 4.195 0 40 GIAB O=C(c1cccc(I)c1)N1CCC[C@H]1c1ccccc1 14361924 SHMIMAFANOEMHD-INIZCTEOSA-N 377.225 4.269 0 40 GIAB C[C@H](C(=O)Nc1cccnc1Cl)N(C)Cc1ccccc1N1CCCCC1 15103893 GVMCOZZMCRCJLR-MRXNPFEDSA-N 386.927 4.184 0 40 GIAB COc1ccc(/C=C/C(=O)NCCOc2ccc3ccccc3c2)cc1OC 16142142 QOWFMVGJXONBCI-XYOKQWHBSA-N 377.440 4.065 0 40 GIAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2N1 19083396 CNDWBJDWPSSBGL-JKSUJKDBSA-N 398.473 4.333 0 40 GIAB CCn1cc(CC(=O)N2CCC[C@@](O)(c3ccc(F)cc3)CC2)c2ccccc21 19524783 WARCCNCIZDEOJU-DEOSSOPVSA-N 394.490 4.243 0 40 GIAB COCCCN1C(=O)S/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O 19881732 RONWWDSJAUAHCC-VGOFMYFVSA-N 395.278 4.003 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)Cn1ccc2ccc(Br)cc21 20720804 OSWMVMNLBKWDFQ-CYBMUJFWSA-N 375.266 4.134 0 40 GIAB O=C1NC2(CCCCC2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1 21902169 JWJAZGSRZOYXNQ-INIZCTEOSA-N 398.532 4.036 0 40 GIAB COc1ccc(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)cn1 22474912 GVEAKLPICVESIS-UHFFFAOYSA-N 393.390 4.414 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1cnc2c(-c3ccccc3)csc2c1=O 23126341 LBRJALPWJSDCME-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1occc1COc1ccccc1 23151781 MQLKXEZBGCQLMN-UHFFFAOYSA-N 390.439 4.233 0 40 GIAB Cc1noc(C)c1CSc1nnc(CN2CCCCC2)n1-c1ccccc1 23484267 KUZBCGUTFJRYKU-UHFFFAOYSA-N 383.521 4.150 0 40 GIAB COc1cc(C(=O)N(Cc2ccc(C)cc2)c2ccccn2)cc(OC)c1OC 28291079 POJFYXMWXCLXJP-UHFFFAOYSA-N 392.455 4.263 0 40 GIAB CN(C(=O)C1CCN(C(=O)c2cccs2)CC1)[C@H]1CCCc2ccccc21 32738038 SFPXJCQFJVFDNL-IBGZPJMESA-N 382.529 4.136 0 40 GIAB CC(C)N1CCC(NC(=O)NCCC(c2ccccc2)c2ccccc2)CC1 32796805 IEIRFNFGJOXQCW-UHFFFAOYSA-N 379.548 4.381 0 40 GIAB CCCCCOC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 35142512 BTMKPROQXCUJQA-UHFFFAOYSA-N 385.283 4.325 0 40 GIAB COc1cc2cc3c(N)c(C(=O)Nc4ccccc4F)sc3nc2cc1OC 35311086 HBLAZGSUCGZPGH-UHFFFAOYSA-N 397.431 4.440 0 40 GIAB COc1ccc([C@H]2N[C@@H](C(=O)Nc3ccccc3)Cc3c2[nH]c2ccccc32)cc1 36367816 NBQRFAPKEVRLBD-DHIUTWEWSA-N 397.478 4.419 0 40 GIAB biogenic O=C(N[C@@H]1CCc2ccccc21)c1cc(-c2ccc(Br)cc2)[nH]n1 44838978 TZYUTCGBLLDNBT-MRXNPFEDSA-N 382.261 4.257 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 44846257 MXIODMTXMYWAAF-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB O=C1COc2cc(NC(=O)N3CCC[C@@H]3c3ccsc3)c(Cl)cc2N1 46007618 DTHSGUASOPKFIH-CQSZACIVSA-N 377.853 4.101 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)NCCSC3CCCC3)cc2F)C[C@H](C)O1 48311913 JGCBFTRHRAOXOY-GJZGRUSLSA-N 395.544 4.237 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1 49573879 CUQJLKMQOVSFFR-HXUWFJFHSA-N 393.487 4.220 0 40 GIAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1F 57497905 DXRTXTBGOQRFKP-UHFFFAOYSA-N 378.875 4.140 0 40 GIAB CCN(CCC(F)(F)F)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 58166649 WJSHPJIFMWDRDT-UHFFFAOYSA-N 396.438 4.420 0 40 GIAB CS(=O)(=O)CCSc1ncc(-c2ccccc2)n1-c1ccccc1Cl 58381755 NRBJDBRBQQGNLG-UHFFFAOYSA-N 392.933 4.329 0 40 GIAB CC(C)Sc1ccc(CC(=O)Nc2nnc(COc3ccccc3)o2)cc1 61973960 AAABXCDGFDIMRY-UHFFFAOYSA-N 383.473 4.330 0 40 GIAB COc1cc(/C=C/C(=O)N(C)c2cc(-c3ccccc3)[nH]n2)cc(Cl)c1OC 69442837 DVXYURHVRFHIEO-MDZDMXLPSA-N 397.862 4.424 0 40 GIAB Cc1nc(-c2ccncc2)sc1C(=O)Nc1nc(-c2ccncc2)cs1 71280998 GWELYQSHTTYOSF-UHFFFAOYSA-N 379.470 4.284 0 40 GIAB C[C@H](NC(=O)c1cc(S(C)(=O)=O)ccc1F)c1ccc(Cl)cc1Cl 84651667 JABILDUFZZNKLF-VIFPVBQESA-N 390.263 4.027 0 40 GIAB CCOc1ccc(C(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1 90608087 KLUMPMZIXCQNGI-UHFFFAOYSA-N 376.547 4.495 0 40 GIAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 91351568 JQXIXVPVEQBDDW-NSHDSACASA-N 393.837 4.495 0 40 GIAB Cc1ccc([C@H](CC(=O)OC(C)C)NCc2nnc(-c3ccccc3F)o2)cc1 95462539 XTHUGGCLBLJGAF-IBGZPJMESA-N 397.450 4.357 0 40 GIAB O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)C1(c2ccc(F)cc2)CC1 95956488 HJOJMDLRQRONJU-UHFFFAOYSA-N 393.418 4.335 0 40 GIAB C[C@@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc(N2CCCCC2=O)cc1 96191742 FPALEOQAZORQPI-KRWDZBQOSA-N 392.565 4.183 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@]3(CO2)CN(Cc2ccccc2)c2ccccc23)nc1 96262849 WUAVNSYIZCOIHU-RCZVLFRGSA-N 399.494 4.076 0 40 GIAB Cc1ncc(/C=C/C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)s1 97001856 JKQIBODDIACSKR-VQHVLOKHSA-N 398.875 4.404 0 40 GIAB O=C(Cc1cccc(OCC(F)(F)F)c1)OC[C@H]1CCN(c2ccccc2)C1 97141507 NUHHURAPOJCUEF-KRWDZBQOSA-N 393.405 4.240 0 40 GIAB CC(C)c1ncc(Cl)c(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)n1 127797000 KJYJQCPJQPCXCZ-UHFFFAOYSA-N 376.863 4.109 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C)c3C)C(=O)[C@H]2C1 136535053 UNBADMJHQLFHAW-HKUYNNGSSA-N 388.467 4.401 0 40 GIAB C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12 141356052 LYMGRKDLLPXPLD-NYLXOGLPSA-N 378.553 4.232 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 222625330 BRZNPFMPZOTBRS-NFBKMPQASA-N 394.559 4.302 0 40 GIAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC)cc1 222798317 WZPLLBSSORUPQZ-LEWJYISDSA-N 392.528 4.263 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223530950 ORJKKMVFMLMTJC-UXHICEINSA-N 391.544 4.206 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225651197 BCLYDPKAXVCNFX-PGRDOPGGSA-N 376.541 4.474 0 40 GIAB COc1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccccc2)n1 225964442 LBTHKWSCODIKOJ-UHFFFAOYSA-N 394.500 4.197 0 40 GIAB Cc1ncsc1CN1CCO[C@]2(CO[C@@H](c3ccccc3)[C@H](C(C)C)C2)C1 257219731 DHXIKAVUHGCQPK-BVSLBCMMSA-N 386.561 4.456 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257226292 FKACNXIPMXMQAR-GOSISDBHSA-N 394.446 4.190 0 40 GIAB Cc1ccccc1CSCC(=O)Nc1ccccc1C(=O)N1CCCCC1 408562544 AKRZNXHNYSQJRI-UHFFFAOYSA-N 382.529 4.493 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 408626466 HLOIDSGQWVKHIQ-SDNWHVSQSA-N 395.528 4.212 0 40 GIAB CCOc1ccc(-c2[nH]c(=Nc3ccccc3OC)sc2CC(=O)O)cc1 408898043 JTNLZRKDVCQENH-UHFFFAOYSA-N 384.457 4.010 0 40 GIAB O=C(O)c1cc2cc(CN3C[C@H](c4ccccc4)[C@H]4COCC[C@H]43)ccc2o1 565601484 XXAKINGYFNFWNC-VAMGGRTRSA-N 377.440 4.136 0 40 GIAB CCn1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c1C 1615153929 CXRCZKVEOQAFTJ-XLIONFOSSA-N 398.526 4.179 0 40 GIAB O=C(NCc1cnc(O)c2ccccc12)C1(c2ccc(F)cc2F)CCCC1 1645678915 AJIGLOGPZYLUEA-UHFFFAOYSA-N 382.410 4.347 0 40 GIAB Cc1cc(N2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)nc(C)n1 1888930525 KDDKSVZRQIBQKO-UHFFFAOYSA-N 396.498 4.483 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCC(F)(F)[C@]2(CCN(c3cccnc3)C2)C1 2055747543 FUPXIESQVSNXQC-IBGZPJMESA-N 391.849 4.113 0 40 GIAB COC[C@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C 601234 WABYCCJHARSRBH-CYBMUJFWSA-N 393.712 4.405 0 40 GIAB in-man COc1cc(OC)c(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1OC 683182 MFOQBEVOGHQNMU-UHFFFAOYSA-N 391.423 4.196 0 40 GIAB Cc1ccc2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc2c1 1342751 VTKZIVIORDZVGU-UHFFFAOYSA-N 377.425 4.321 0 40 GIAB O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccccc1Cl 1398988 GLMMLTXILPTRGD-AATRIKPKSA-N 394.652 4.161 0 40 GIAB CCCCOC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062902 OBJIMFZNHMQGTE-UHFFFAOYSA-N 399.057 4.240 0 40 GIAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)CC(C)C)ccc3o2)cc1 2231125 FUPKVCZMMCOQCT-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB Cc1ccccc1-n1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 2247565 XSQKZILLWNDUHQ-UHFFFAOYSA-N 385.471 4.137 0 40 GIAB CN1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1 3170110 LRRNTURHEHNRMD-UHFFFAOYSA-N 377.460 4.133 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N2CCCc3ccccc32)c1C 3275895 IMYNDHBHFHTFTC-UHFFFAOYSA-N 388.467 4.242 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)o1 3320081 QPQBADNWMWNOAO-UHFFFAOYSA-N 375.730 4.364 0 40 GIAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(Cl)cn1 3328719 LTTJGSKHXLQFLB-UHFFFAOYSA-N 383.930 4.062 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)cc1 3439036 SGUXEOFZDREVRX-ZDUSSCGKSA-N 399.495 4.042 0 40 GIAB Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12 4335485 ZOKBHFIHDFACHC-UHFFFAOYSA-N 389.571 4.359 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)C(C)(C)C)c3ncnn32)cc1 4732778 PTDDDGYUQXXIKS-VQTJNVASSA-N 390.487 4.400 0 40 GIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCc2ccccc2Cl)n1C 4777263 SRCRIOUAXMHPAZ-ZDUSSCGKSA-N 386.908 4.252 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)c1 5269864 JDHMUFGSZOWJAM-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 5633378 MTMPHJRYPNWPON-CYBMUJFWSA-N 384.432 4.062 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1 5713706 NBJXTJFELBPNLC-LLVKDONJSA-N 399.716 4.222 0 40 GIAB CCOC(=O)C1=CN(Cc2ccccc2)[C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C1 5828667 IDPPECWXGYLOCA-PZJWPPBQSA-N 396.874 4.370 0 40 GIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1c(F)cccc1Cl 5861400 OTQLNGVUPPWHPH-UHFFFAOYSA-N 389.854 4.117 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@H]2C(=O)O 6317770 FQPWVODMBQFTIY-PSBKLILYSA-N 390.483 4.304 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCc3ccccc32)o1 6374710 PCWKMKFCKBFNFR-CYBMUJFWSA-N 399.447 4.030 0 40 GIAB COc1cccc(C(=O)O[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 6486784 KXQLSOVPPHTARO-KRWDZBQOSA-N 389.451 4.146 0 40 GIAB Cc1ccc2nc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)[nH]c2c1 6908903 OMPMORVCFULDCA-INIZCTEOSA-N 383.517 4.444 0 40 GIAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc(NC(=O)c2ccco2)cc1 6935264 RVVLSQVHYLFZBZ-UHFFFAOYSA-N 395.802 4.190 0 40 GIAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)O)[nH]1 7342488 KNBHWOVTKJMJFA-BOPFTXTBSA-N 399.447 4.303 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCC1(N2CCCCC2)CCCCC1 8184981 RDUDNSHAFCJUBM-UHFFFAOYSA-N 398.576 4.432 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccc(SC)cc1OC)O[C@@H](C)C2 8270040 MQDAIPYRXCWGLR-ZDUSSCGKSA-N 387.501 4.069 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc4c(c3)OCCCO4)cc12 8427856 DXZBLVINHGUMFT-UHFFFAOYSA-N 385.489 4.476 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(C(C)=O)cc3)c(=O)oc2c1C 8991313 AONPVVYDSKPXIQ-UHFFFAOYSA-N 393.439 4.192 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCCc2ccccc2)cc1 9155254 YGULAUHAZZVMOY-UHFFFAOYSA-N 397.478 4.057 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21 9331376 FQUDZDNVCFCEAM-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1CC(C)C 9594993 ZUGGEWIOPOMLJF-MRXNPFEDSA-N 395.532 4.424 0 40 GIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 10539204 YAIBFFSCXDLXKC-ZDUSSCGKSA-N 386.404 4.020 0 40 GIAB CCOc1ccccc1CN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1 12184751 MKCTUHQSYONCFI-UHFFFAOYSA-N 386.879 4.484 0 40 GIAB OC1(c2cccnc2F)CCN(Cc2ccc(-c3ccc(F)cc3F)o2)CC1 12186089 OIOUVGWTBLGAMR-UHFFFAOYSA-N 388.389 4.243 0 40 GIAB O=C(Nc1c(-c2ccccc2)nc2sccn12)c1cncc(Br)c1 12535000 CSRXYXXQWHRGGD-UHFFFAOYSA-N 399.273 4.473 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)CCC2)c1c(F)cc(F)cc1Br 12605172 IVIDLPXENWLWLG-UHFFFAOYSA-N 388.233 4.017 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)c1 12776934 UPMUCYQFIXGTDQ-UHFFFAOYSA-N 394.450 4.137 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccccc2)CC1 12806117 ZBPJMQLZUPWDBJ-MRXNPFEDSA-N 399.922 4.326 0 40 GIAB O=C(Nc1nc(CN2CCCC2)cs1)c1cccc2c3c([nH]c12)CCCC3 12981395 SHGYPGBZXKQMMO-UHFFFAOYSA-N 380.517 4.351 0 40 GIAB O=C(CSc1nc2ccccc2o1)OCc1nc2ccccc2n1C(F)F 14902765 PHEKTFCEXWORLX-UHFFFAOYSA-N 389.383 4.408 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@@H](C)O3)c(OC)c1 19498124 OTMGMGZQQUDIHG-IIBYNOLFSA-N 395.499 4.324 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CC2CCN(Cc3ccccn3)CC2)cc1 19748242 DAQUHURBUFKBJY-HSZRJFAPSA-N 393.531 4.056 0 40 GIAB CCc1c(C)n(Cc2ccc(Br)cc2)c2nc3ccccc3n2c1=O 20798269 PJCKFXNCRPZYMH-UHFFFAOYSA-N 396.288 4.331 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)NCC2(c3ccccc3)CC2)no1 23008851 NOXWCQCCZUJWTQ-UHFFFAOYSA-N 379.485 4.132 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)c1 25013834 QWVVCEVQFXGIKV-UHFFFAOYSA-N 378.432 4.310 0 40 GIAB COCCCn1c(C)cc(C2=Nn3cc(-c4ccccc4)nc3SC2)c1C 25203392 HIYWJUUMYYANKI-UHFFFAOYSA-N 380.517 4.363 0 40 GIAB Fc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1 25266338 GHJSZIUCFXOQPL-UHFFFAOYSA-N 399.491 4.334 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(N3CCCC3)c(C)c2)no1 25971457 MVLFJSWSJRQHOM-UHFFFAOYSA-N 392.459 4.118 0 40 GIAB C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 27631148 XJJBIDDTIZKCAO-FKTVXPQWSA-N 382.500 4.370 0 40 GIAB biogenic,in-vitro O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCCc2ccccc21 27969946 KUDMICBXRSFANH-UHFFFAOYSA-N 396.288 4.287 0 40 GIAB Cc1ccc(CN2C[C@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 28580736 PNZPVDDLYNAUIE-CQSZACIVSA-N 377.271 4.289 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1ccc2oc(=O)[nH]c2c1 31256177 OWPQUOVCEITOOS-UHFFFAOYSA-N 394.814 4.459 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3c(Cl)cccc32)c1 32094245 SZNUSVOYWYAWBJ-NRFANRHFSA-N 392.846 4.372 0 40 GIAB Cc1cc(=O)oc2c(C)c(OCc3ccc(C(=O)N4CCCC4)cc3)ccc12 32745374 FLDPVPCNTPNAHD-UHFFFAOYSA-N 377.440 4.225 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2cccc(C)c2[nH]1 33063970 OJOXPLRLQGTWLB-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1cccc(C)c1)C2 35289819 LFDKMXCGONCEHI-FRIKZZABSA-N 378.516 4.319 0 40 GIAB CC(C)OC(=O)C[C@@H](NC(=O)CSCCc1ccccc1)c1ccccc1 36700678 ZYASHCDWOBMUSS-HXUWFJFHSA-N 385.529 4.162 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)N(C)CCOc2ccccc2F)cc1 40104677 WWJYOJKCTUKGFO-UHFFFAOYSA-N 387.455 4.353 0 40 GIAB COc1ccccc1C(=O)Nc1ccccc1-c1nc(-c2ccc(C)nc2)no1 44893933 KXGNKUYXHISECD-UHFFFAOYSA-N 386.411 4.368 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNC(=O)[C@H]2CCCC[C@H]2C(F)(F)F)cc1 45020081 KCESLKUHGHWUBR-DLBZAZTESA-N 384.442 4.152 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC(c2nnc(-c3ccco3)s2)CC1 49362969 LHXPUGIEAUOSJJ-UHFFFAOYSA-N 378.457 4.299 0 40 GIAB Brc1ccccc1CN1CC(c2nc(-c3cccs3)no2)C1 49484405 LTXCKAGVEYJURR-UHFFFAOYSA-N 376.279 4.160 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cc(F)ccc1NC(=O)N1CCCC1 49551258 VZFVMMZMDJWVEU-UHFFFAOYSA-N 384.436 4.315 0 40 GIAB CCN1CCN(c2ccc(NC(=O)N[C@H](C)CCc3ccccc3)cc2C)CC1 57866406 MUNUBRCTTZCTRL-HXUWFJFHSA-N 394.563 4.280 0 40 GIAB CCn1c2ccccc2c2cc(CN(C)CC(=O)Nc3cc(C)no3)ccc21 58439347 COZCPXVYIPHKKR-UHFFFAOYSA-N 376.460 4.181 0 40 GIAB Cn1cc(-c2nc(C[S@](=O)Cc3ccc(C(F)(F)F)cc3)cs2)cn1 64842353 LXHFSHJGJCYODI-VWLOTQADSA-N 385.436 4.011 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C)c2)nc2ccsc2c1=O 67335131 AKKQXSSWQGDJCR-CYBMUJFWSA-N 387.530 4.468 0 40 GIAB CN(C)c1ncccc1C(=O)Nc1nc(-c2ccccc2OC(F)F)cs1 68023281 HMKMURQGXXGUKC-UHFFFAOYSA-N 390.415 4.125 0 40 GIAB COC(=O)c1cc(NC(=O)Cc2cccc(Br)c2)ccc1Cl 72064091 DKDSBVSIMASAPC-UHFFFAOYSA-N 382.641 4.070 0 40 GIAB C[S@@](=O)C[C@H](NC(=O)c1cccc(OCc2cccs2)c1)c1ccccc1 72298094 ZCJSEDOBPGJOQP-DCFHFQCYSA-N 399.537 4.177 0 40 GIAB O=C(Cc1ccncc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359588 RWCNWMLVLBKAJE-UHFFFAOYSA-N 392.890 4.141 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC[C@@H](O)c1cccs1 77114352 NVXFDNZIHNDJDK-CQSZACIVSA-N 376.865 4.218 0 40 GIAB Cn1cnnc1Sc1ccc(NC(=O)c2cccc3cccnc23)cc1Cl 95393460 OKKGTWMYDWDLMD-UHFFFAOYSA-N 395.875 4.420 0 40 GIAB CCC(CC)(CCO)CN[C@@H]1CCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C 95979814 AJRVBXXJBOZFDQ-OTWHNJEPSA-N 382.589 4.333 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1nc2ccccc2s1)C1CC1 96010473 QBTQMZFIQOJYCR-CQSZACIVSA-N 376.478 4.033 0 40 GIAB CC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)no1 96277414 IBISOYVOVLYRRC-GOSISDBHSA-N 385.851 4.282 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2Cc2c(O)occ(CN3CCCCCC3)c2=O)C1 100796943 PCYFMWKQBFRPDZ-FDDCHVKYSA-N 388.552 4.122 0 40 GIAB biogenic Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 118916028 RIGYQZYGTOVKFZ-YNTLUHLHSA-N 384.564 4.178 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1C 136694883 GPDBHWXBAKAXRM-IFZYUDKTSA-N 390.483 4.481 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2C)[nH]n1 223258752 QTVSGSSLPDSOJE-UHFFFAOYSA-N 391.880 4.238 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223753939 HODOYTHERLTMEM-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 224097180 FXKOFKFIBIENOM-HNNXBMFYSA-N 392.293 4.028 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224213031 SHWXXMUHPRECEU-UHFFFAOYSA-N 388.533 4.047 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccccc2)C1)N1CCc2cc(Br)ccc21 225901006 CSVHLTMVDRATQG-GOSISDBHSA-N 399.332 4.250 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cc(N)ccc2N2CCCC2)cc1Cl 226262268 HEZMLLQTNODTRS-UHFFFAOYSA-N 380.275 4.437 0 40 GIAB Nc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1Cl 226359207 WPZXXPAKDDJFKQ-UHFFFAOYSA-N 390.064 4.356 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H]2c2cc(-c3c(C)noc3C)nc(C)n2)c1 257244327 IKUJMUPDIWMWGC-HXUWFJFHSA-N 392.459 4.043 0 40 GIAB Cc1cc(C)nc(Nc2cncc(C3CCN(Cc4ccccc4F)CC3)n2)n1 257256290 KKVMSOGGULFNON-UHFFFAOYSA-N 392.482 4.146 0 40 GIAB Cc1noc(C)c1-c1cncc(CC[C@@H]2CCCN2C(=O)c2cccc(F)c2)n1 257302564 SDJUONMEJGDIIB-IBGZPJMESA-N 394.450 4.125 0 40 GIAB c1cncc(-c2ccc3nc([C@H]4CCCN(Cc5cccs5)C4)nn3c2)c1 306124102 BGDWHBPUAREEIB-SFHVURJKSA-N 375.501 4.232 0 40 GIAB Cc1ccc(CN2CC[C@@]3(C2)CN(C(=O)c2ccsc2)c2cccnc23)s1 306132723 LQILQEPBYKZMOW-OAQYLSRUSA-N 395.553 4.317 0 40 GIAB COc1cccc(OC)c1C(=O)NCCSCc1c(F)cccc1Cl 408563114 IRAQDEUZFWBVTD-UHFFFAOYSA-N 383.872 4.160 0 40 GIAB Cc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC(C)C)[nH]c2c1 408625266 XEXVWJZDXUCJNP-UHFFFAOYSA-N 383.473 4.167 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 409182530 MELSBYBUYAHPQA-GZTJUZNOSA-N 384.432 4.063 0 40 GIAB C[C@@](O)(CSc1cccc(F)c1)C(=O)Nc1ccc(Oc2ccncc2)cc1 509509050 PCZDPLZDAMAAQO-OAQYLSRUSA-N 398.459 4.495 0 40 GIAB Cn1nccc1S(=O)(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)cc1 589436120 WXIKMNQKEOWSSJ-UHFFFAOYSA-N 397.378 4.032 0 40 GIAB O=C1CCCCc2ccc(NC(=O)N3CCO[C@@]4(CCc5ccccc54)C3)cc21 643268606 POWUNRWKQYKBBA-DEOSSOPVSA-N 390.483 4.302 0 40 GIAB C[C@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1snnc1C1CC1 661065807 GQGBRBCRJSWNEH-IINYFYTJSA-N 397.422 4.037 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 783240 VGZNFJWIXXOELV-UHFFFAOYSA-N 389.864 4.053 0 40 GIAB O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 935455 SZCXPNFQEIGPEM-UHFFFAOYSA-N 382.847 4.288 0 40 GIAB O=C(c1ccc(COc2ccc3c(c2)CCC3)cc1)n1cc(Br)cn1 1003099 ZFUGWFBQQOMBMC-UHFFFAOYSA-N 397.272 4.402 0 40 GIAB Clc1cccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)c1 1020486 OREPXZWFPLDYRQ-UHFFFAOYSA-N 383.864 4.322 0 40 GIAB CCN(CC)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 1176037 RDXWNXKRPYIKGZ-DTQAZKPQSA-N 375.472 4.430 0 40 GIAB CCc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472187 OGHOXMGOEBCLBI-DLBZAZTESA-N 398.308 4.332 0 40 GIAB C[C@H](OC(C)(C)C)[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 2567348 LBVPBNDGSCZOTB-YCRPNKLZSA-N 383.488 4.090 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1 3328956 UZYLMBYDKGAXQS-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CSC(=O)c1ccccc1 4143749 ZAIHFUDRYXAKFW-RYQLBKOJSA-N 392.517 4.107 0 40 GIAB COc1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)c(OC)c1 4189192 BAHUOODPIVAESJ-UHFFFAOYSA-N 392.278 4.003 0 40 GIAB COC(=O)c1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2C)o1 4341765 UEDDILQZNSQEMF-UHFFFAOYSA-N 394.456 4.104 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)sc2c1CCCC2 4558267 JVGAHABOPQDNFI-AWEZNQCLSA-N 387.501 4.436 0 40 GIAB CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl 4950247 GPZOIPYUEDBRBT-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@H]3C(=O)CC(C)(C)C[C@H]3O[C@H]2C1 5551837 VZSHNZIJGWRJFJ-OACCOTFLSA-N 398.499 4.277 0 40 GIAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1 6056231 ZLNLDOGVJVGZRE-UHFFFAOYSA-N 382.243 4.334 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)n[nH]1 6178701 NLHQHAVPPPGHDF-JKSUJKDBSA-N 380.517 4.090 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 6386319 HMDZVQKUTYCZNS-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB COc1ccc(CCC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1 6505795 UXIKWYXMEXSXJL-LJQANCHMSA-N 383.517 4.115 0 40 GIAB Cc1cc(C)c2nc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)sc2c1 6510019 YQKVATQHJSKVPL-KRWDZBQOSA-N 399.491 4.445 0 40 GIAB O=C(COC(=O)c1ccccc1F)Nc1ccc(Br)c(Cl)c1 6528641 ARXYCRCGGAVXQC-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB Cc1ccccc1CSCCNC(=O)CN1C(=O)c2cccc3cccc1c23 6732549 WDUUJIFUCFDYEX-UHFFFAOYSA-N 390.508 4.158 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccs2)C(=O)O)[nH]1 7342180 MAVIFRHVTFFFOV-JYRVWZFOSA-N 393.877 4.413 0 40 GIAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 7599107 WXAGBBADSHSAME-UHFFFAOYSA-N 394.905 4.384 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1ccc(CC(=O)O)cc1 7974296 UBFDZYQJDKUOTH-UHFFFAOYSA-N 375.490 4.029 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 7986263 QBYLGGSBMYFVCT-QFIPXVFZSA-N 379.481 4.152 0 40 GIAB O=C(c1cncn1-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8012649 ZOVFPZOHAVHSLS-LJQANCHMSA-N 389.455 4.011 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@H]2CCCC[C@@H]21 8039659 IRDVMJWJXKBASZ-CJNGLKHVSA-N 375.469 4.149 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 8372220 FAVGCALSXLBNDM-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB CC[C@H](Oc1ccccc1)c1nn2c(Cc3ccc(OC)cc3)nnc2s1 8392983 PIPXBUONONYENU-KRWDZBQOSA-N 380.473 4.315 0 40 GIAB CCCCOc1cccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 8564450 BTPRWWRHPWWTIH-LJQANCHMSA-N 396.487 4.027 0 40 GIAB O=C1C[C@@H](c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3cccc(Cl)c3)cc21 8608682 SRYMNPLJCILBCU-AWEZNQCLSA-N 392.842 4.193 0 40 GIAB CCCc1ccc(OCc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)o2)c(OC)c1 8951812 XETBTFKFBWTEHT-IYBDPMFKSA-N 387.476 4.069 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2)c1cccs1 9028703 AIAULHKCTZHVCR-UHFFFAOYSA-N 383.400 4.142 0 40 GIAB COc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1 10213636 MOJCYBVALOAQMY-UHFFFAOYSA-N 380.427 4.107 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)C3CC3)cc2N1 12220110 UANALBWSDMPHNO-CWRNSKLLSA-N 384.446 4.290 0 40 GIAB CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2c(C)n[nH]c2C)cc1 12631502 MQNVOGMHOYSGRC-UHFFFAOYSA-N 387.461 4.018 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 12796780 ZEHZBDMHTAKMDB-MRXNPFEDSA-N 398.846 4.215 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCC[C@H]2c2cccnc2)c1)c1cccs1 12802161 YJPYRLLLDGKPKX-SFHVURJKSA-N 377.469 4.373 0 40 GIAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c(OC)c1 12928313 SQMOKRHBSTYZEL-UHFFFAOYSA-N 391.349 4.161 0 40 GIAB CC(C)CC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccccc1Br)C(C)C 13017036 FMFASPNMOCCIJN-RHSMWYFYSA-N 397.357 4.144 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1 13944387 DDUHEFWFGHYABM-CQSZACIVSA-N 386.521 4.050 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2ccc3c4c(cccc24)CC3)cc1 14074899 QHCIKEACXQLZPE-UHFFFAOYSA-N 377.465 4.456 0 40 GIAB CCc1ccc(-c2nc(-c3ccc(CCNS(C)(=O)=O)cc3)cs2)cc1 14103434 HYNHNMBDRIYKEX-UHFFFAOYSA-N 386.542 4.131 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 15352043 XPYZEFQGZYXDPB-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@@H]4CCCC[C@H]4C)cc3C2=O)c1 15662304 VSNMZAVYYYATJD-FOIQADDNSA-N 390.483 4.413 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1 15935459 GGTYQPXOYYGMGM-IHWFROFDSA-N 377.488 4.342 0 40 GIAB CSc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)c1 20728746 XJYGXFUWIJSNDH-KRWDZBQOSA-N 378.457 4.444 0 40 GIAB COc1ccccc1CCC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24932529 YMDSOHVZVDAHJF-NRFANRHFSA-N 389.499 4.066 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccccc3Cl)n2)cc1OC 27662366 KSQGUOUPRLDRDX-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1cccc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2)c1OC 27923097 JMZUPSDRBDDKKY-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB Cc1cc(OCn2ccc(C(=O)N3CCCc4ccccc43)n2)ccc1Cl 27972785 IJZJKOWFOAVTKR-UHFFFAOYSA-N 381.863 4.474 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3cccs3)n2)cc1OC 28286884 CCPNOFJJPKJFBZ-UHFFFAOYSA-N 375.475 4.316 0 40 GIAB CC[C@@H](C)c1ccccc1OCC(=O)NCc1ccccc1CN1CCCC1 29552147 KLQBJLPEMLBZGC-LJQANCHMSA-N 380.532 4.491 0 40 GIAB CSc1ncc(Cl)c(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)n1 29610037 XULBVVQISNUXOT-UHFFFAOYSA-N 386.279 4.449 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNCc2csc(Br)c2)cc1 30631194 NEAUADWVHZWFIS-UHFFFAOYSA-N 381.339 4.281 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)C1CCN(C(=O)c2cccnc2)CC1 32397968 OJGMNEURKMWFOP-HXUWFJFHSA-N 397.544 4.043 0 40 GIAB CC(=O)Nc1ccc2c(CN(C)Cc3ccc([C@H]4C[C@H]4C)o3)cc(=O)oc2c1 32844968 GSQMQZZPHYUAPL-YJYMSZOUSA-N 380.444 4.100 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4CCO[C@H](C)C4)cc3)sc2c1 36022792 SHGMNBDTENMAFM-HZPDHXFCSA-N 395.528 4.319 0 40 GIAB COc1ccc(-c2cc(C(=O)N(C)C3CCCCC3)c3cnn(C)c3n2)cc1 36616665 HMAWVVUSBSDJSN-UHFFFAOYSA-N 378.476 4.049 0 40 GIAB O=C(NCCCN1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl 36699957 QNJDYKYVGYHOOF-LJQANCHMSA-N 393.314 4.187 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)c(C)s1 40074231 BVYFXODUWKQZGJ-CVEARBPZSA-N 394.540 4.443 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(Cc2nc(-c3ccsc3)no2)CC1 40120201 UUWZMOYUSJRUFW-UHFFFAOYSA-N 389.427 4.171 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1 40128828 VWNLTTZFDHHZCK-UHFFFAOYSA-N 397.500 4.045 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cccc(F)c3)C2)c1 40143419 ALMGDSGUHCTFAI-HKUYNNGSSA-N 382.479 4.172 0 40 GIAB COc1cc(F)ccc1-c1ccc(=O)n(Cc2ccc(OC(F)(F)F)cc2)n1 40282919 KYIBZOKBASZVQR-UHFFFAOYSA-N 394.324 4.005 0 40 GIAB C[C@@H]1CCC[C@H](n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)[C@@H]1C 40398304 AFQMUSZSSYRGRH-LBTNJELSSA-N 391.450 4.243 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)C1 45887676 WBRUMJYUEPFQNC-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB CC(C)N(C)C(=O)c1ccc(CNC(=O)c2c[nH]cc2-c2ccccc2)cc1 52610108 LTTPGEIDYZYMQA-UHFFFAOYSA-N 375.472 4.092 0 40 GIAB CC(=O)Nc1sc2c(c1CN1CCN(c3ccccc3F)CC1)CCCC2 54072958 AIFLCOOZJAPIOU-UHFFFAOYSA-N 387.524 4.047 0 40 GIAB C[C@@H](c1ccccc1)n1cnn(CN2CCO[C@H](c3ccc(F)cc3)C2)c1=S 54453460 HJXLJUJVEZSLPP-JXFKEZNVSA-N 398.507 4.193 0 40 GIAB C[C@H](OC[C@@H](O)CNCc1nc2ccccc2s1)c1ccc(Cl)cc1 58160598 GNEPNPIGKRSFBF-BBRMVZONSA-N 376.909 4.178 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nncs2)C12CCCCC2 71280244 LIHLNQIALIEVOK-QGZVFWFLSA-N 398.532 4.219 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(F)ccc1Cl 72330181 LEKAVIWLNIXKCN-UHFFFAOYSA-N 386.206 4.245 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)N1CCCC1 72348789 WLSNJNQTYVGSHD-IBGZPJMESA-N 397.950 4.128 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4nccn4C)C3)c2)c1 72356226 SEWVLFPJPKRCGS-NRFANRHFSA-N 388.515 4.043 0 40 GIAB O=C(CCC1CCCCC1)N1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1 84387879 STZBMKFUIPCQMX-UHFFFAOYSA-N 398.547 4.120 0 40 GIAB O=C(c1ccc(Br)s1)N1CC(Oc2nc3ccccc3s2)C1 90594021 RXPFWGVTJZZADN-UHFFFAOYSA-N 395.303 4.024 0 40 GIAB Cc1cc(Br)cc(Cl)c1NC(=O)c1ncn(-c2ccccc2)n1 92827877 RJSZOBRNHKZBLD-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB CC[C@H](C)[C@H](NC(=O)Nc1nc(-c2cccnc2)cs1)C(=O)OC(C)(C)C 95439453 RQTDQAXTGXJGQF-WFASDCNBSA-N 390.509 4.083 0 40 GIAB Cc1nn(C)c(C)c1-c1nnc2sc(-c3ccc(Cl)cc3Cl)nn12 95477631 LLMPJQAWCHKHQZ-UHFFFAOYSA-N 379.276 4.177 0 40 GIAB COc1ccc(C2=C[C@H](c3cccc(Br)c3)n3ncnc3N2)cc1 100834904 NJQJSFOWHXORHS-QGZVFWFLSA-N 383.249 4.105 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 102595573 RZIDGYRDGSVCJQ-QVKFZJNVSA-N 390.418 4.491 0 40 GIAB Cc1ccc2c(COC(=O)CC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)oc2c1C 104176203 GRRUWHNZAVOQIM-WADIDORASA-N 396.483 4.174 0 40 GIAB CCCn1c(SCC(=O)/N=c2/sc3ccccc3n2C)nc2ccccc21 104992484 KOTGACOKUWESCS-ZBJSNUHESA-N 396.541 4.219 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc4ccccc4c3)n2)cc1 219033183 YKNOMFCSCBCJCJ-MRXNPFEDSA-N 387.439 4.282 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223807423 RBDZKKKPHSVJGH-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224103744 LTKJWOZNJSKMFG-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 224555611 SAGVGCQMXAJDSR-UHFFFAOYSA-N 379.287 4.273 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225011050 PPQDMRKUEHBJDG-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225162424 QTMMAQSFAVDJHZ-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225247129 OLQNARZWBJLGCX-RTBURBONSA-N 398.522 4.317 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OC)cc2)ccc1Cl 225314662 FYZQKPBDLXTLKK-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CCOc1ccc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225432105 WPVWMQQQGWMDAV-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225612297 ZRVDVKUEHNTDAX-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(Br)cc3N)o2)C1 226301408 QEZFMWVVMZZSFY-TXEJJXNPSA-N 377.282 4.409 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 245225222 PXNNOTNHODLLFS-DDJZRCTDSA-N 381.495 4.112 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257290570 QDLOKFUWVYKCGN-LJQANCHMSA-N 398.894 4.096 0 40 GIAB Cc1nc2c(n1C(C)C)CN(Cc1ccccn1)CC21CCN(CC(C)C)CC1 306133478 MMWBCJHILNSHDE-UHFFFAOYSA-N 395.595 4.173 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c1 408628385 SEOOLVCTBIIDSP-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccccc2)c2ccccc2)cc1 408979808 OPZDTDPCCQNYBN-OAQYLSRUSA-N 394.496 4.043 0 40 GIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 409410233 LQFCVESELNYJIB-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB COc1ccc([C@H]2CCN(C(=O)Nc3ccc(C(=O)NC(C)(C)C)cc3)C2)cc1 506135572 MUXPLJCYERXTQV-SFHVURJKSA-N 395.503 4.245 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)c2ccccc2C(F)(F)F)c2ccco2)n1 575612859 CRAGTVAQEWGHLI-MRXNPFEDSA-N 377.366 4.131 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@H]1c1nc(-c2cc(C)cc(C)n2)no1 585084182 FBXJCQKKFUOJBX-SFHVURJKSA-N 392.459 4.124 0 40 GIAB C[C@@H]1C[C@@H]1c1noc(CC2CCN(c3ccnc(-c4ccccc4)n3)CC2)n1 651425723 VBZOXAFKHSCBEE-QAPCUYQASA-N 375.476 4.109 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCCN([C@H]2CCSC2)CC1 1888920820 UIGPSPZKBSNCJZ-QFIPXVFZSA-N 394.584 4.248 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NCc1ccc(-c2ccnn2C)o1 1889130565 OBSXHCUOKQEPML-UHFFFAOYSA-N 375.428 4.162 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@H](c1ccccc1)C1CCCC1 633199 BNAYIQPGQWUXDF-JOCHJYFZSA-N 390.483 4.111 0 40 GIAB Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 1336994 QQBCOBILSOGLRI-UHFFFAOYSA-N 376.500 4.017 0 40 GIAB O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)S(=O)(=O)c1ccccc1 1385720 WRHFIXPSOWHGKL-YPKPFQOOSA-N 390.675 4.399 0 40 GIAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(C)cc2)cc1 1445602 OBKAKUBKEMGJSH-LJQANCHMSA-N 376.378 4.167 0 40 GIAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=S 2087659 FXIRNUYLPZGBQW-ACJLOTCBSA-N 391.496 4.186 0 40 GIAB biogenic CC(=O)[C@@H](C)Oc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1C 2119928 PNFSLZSIGLSCHG-CQSZACIVSA-N 390.391 4.231 0 40 GIAB biogenic CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)N2C(=O)CCSC2=N1 2497856 QJYXKFZJDAUZQB-SFHVURJKSA-N 398.509 4.142 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2c(C)cc(C)cc2C)C(C)C)c1 2638769 MSEYSCVDICFKIK-FQEVSTJZSA-N 398.503 4.022 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)c1C 2643499 XIHKTGIQPURXSF-UHFFFAOYSA-N 383.521 4.082 0 40 GIAB COc1ccccc1C(=O)Nc1nnc(SCc2ccccc2F)s1 2661348 BOWSCKMMFMBJFY-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1 3319906 GFPOJEDWUOLGNL-CQSZACIVSA-N 379.412 4.102 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 3551370 QGODGYNUYFQKQX-SMDDNHRTSA-N 397.447 4.125 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C)[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 4081663 PBWPIBBLWBUSGM-PAEOBQDHSA-N 388.548 4.447 0 40 GIAB biogenic COc1ccc2nc(SCC(=O)c3cc(C)n(-c4nccs4)c3C)[nH]c2c1 4274587 SIKPQWIDCPHGLW-UHFFFAOYSA-N 398.513 4.411 0 40 GIAB O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1cccc(Cl)c1 4732429 GZEUMLBYNHYZEE-UHFFFAOYSA-N 389.846 4.294 0 40 GIAB COc1ccccc1OCCSc1nnc(COc2c(C)cccc2C)n1C 4736053 VOMJQJBWTIWTBA-UHFFFAOYSA-N 399.516 4.191 0 40 GIAB COc1cc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(OC)cc1Cl 4938030 RGXBBWDSUDXQKO-UHFFFAOYSA-N 396.830 4.109 0 40 GIAB CCN1CCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCCC3)CC1 4980778 VZDNGQJDHVWWIK-UHFFFAOYSA-N 395.938 4.070 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)NC1CCN(c2nc3ccccc3s2)CC1 5016394 ARJOMRDOEUZVEB-HNNXBMFYSA-N 398.532 4.179 0 40 GIAB C[C@@H]1CCCCN1C(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 5346479 BYUYCIQNVXODDH-MRXNPFEDSA-N 377.440 4.240 0 40 GIAB biogenic Cc1ccc(NC(=O)CN2CCc3cc4c(cc3[C@@H]2C)OCCCO4)cc1C 5354118 BZLOYVQMXSFNOP-KRWDZBQOSA-N 380.488 4.023 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1ccc(F)cc1F 6083205 MVSDADWRFHBJSQ-UHFFFAOYSA-N 384.169 4.232 0 40 GIAB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1 6323721 HTNOQDROBYKLSG-FYJGNVAPSA-N 384.277 4.384 0 40 GIAB CCOC(=O)c1c(COC(=O)c2ccc(Cl)nc2)nc2ccccc2c1C 6636875 CQBFHNCZFRCRDS-UHFFFAOYSA-N 384.819 4.125 0 40 GIAB CCCSc1nc(SCC(=O)O)c2sc3c(c2n1)COC(C)(C)C3 6759677 UKXBGDOTMFETQW-UHFFFAOYSA-N 384.548 4.221 0 40 GIAB COc1ccc(CCNC(=O)c2sc(-c3ccc(C)cc3)nc2C)cc1OC 6760211 WFLHRTSBLZBGHC-UHFFFAOYSA-N 396.512 4.417 0 40 GIAB CN/C=C1/C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)c2ccccc21 6904420 GZDWSLZCKSBCTQ-UKTHLTGXSA-N 380.753 4.106 0 40 GIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OC 7112702 NVTVRLIYALADOB-OAQYLSRUSA-N 378.428 4.454 0 40 GIAB C=CCn1c(C)c(/C=C(\Sc2nnc(CCC)[nH]2)C(=O)O)c2ccccc21 7342291 CDOOMDNALZNPSF-ATVHPVEESA-N 382.489 4.424 0 40 GIAB S=C(Cc1ccc2c(c1)[nH]c1ccc(Br)cc12)N1CCOCC1 7636346 SFFXZGVMYAHAKW-UHFFFAOYSA-N 389.318 4.286 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 7881457 YKLOYLGPOLJZFE-NVXWUHKLSA-N 399.874 4.124 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1 7929022 QDKBGZSXTFVHHE-INIZCTEOSA-N 381.472 4.341 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)COC(=O)/C=C/c2ccc(C(C)C)cc2)c1 7982900 FXOAOGDOILIIMN-XYOKQWHBSA-N 395.455 4.100 0 40 GIAB COc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(OC)c1 8115207 FYQOPYTVSAGKLL-KRWDZBQOSA-N 391.876 4.164 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCCCC1 8723206 ZNQYFEYVZVIHAC-OAHLLOKOSA-N 386.879 4.372 0 40 GIAB CC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nnc2sc3ccccc3n12 9157280 HTXOQUCNDYIPNY-LBPRGKRZSA-N 396.497 4.266 0 40 GIAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccco2)c1C(=O)N1CCOCC1 9501209 NBHMNTWZNJAXQF-UHFFFAOYSA-N 396.468 4.041 0 40 GIAB C1=Nc2ccccc2/C1=C1/NN=C(SCc2ccc3c(c2)OCO3)N1C1CC1 9586373 CPXTUNCMGZMPRR-SILNSSARSA-N 390.468 4.072 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1Cc1ccccc1 10382953 WPMJMFHQUFHDPC-FQEVSTJZSA-N 386.451 4.351 0 40 GIAB Cc1ccc(CC(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695485 JUIOKTPLZNYHQH-UHFFFAOYSA-N 378.251 4.050 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)Nc4cccs4)c3)csc2n1 11770231 MNHQGKXGTCPTFW-UHFFFAOYSA-N 382.470 4.437 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccccc2F)C1 12183312 FCNURHAGHGRJLO-AEFFLSMTSA-N 375.513 4.008 0 40 GIAB C[C@H](Sc1ccccc1C(=O)O)C(=O)N1CCC(Cc2ccccc2)CC1 12779044 QOTPDMFTRFJMKG-INIZCTEOSA-N 383.513 4.347 0 40 GIAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12908490 IWBDTLZKJHCDDF-NAVXVDNBSA-N 386.923 4.486 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cc(C2CC2)nc2onc(C)c12 12923838 CIUNMQQUMCWDNQ-UHFFFAOYSA-N 387.443 4.463 0 40 GIAB CSc1cc(C(=O)O)ccc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1 13278939 GNBSKCWLQYCGIL-CMDGGOBGSA-N 383.878 4.173 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 13655867 XUZNHEOXCZYIEN-OAHLLOKOSA-N 381.863 4.312 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14003360 VXGLMTIGHOIMBQ-HXUWFJFHSA-N 392.455 4.314 0 40 GIAB Cc1nc2cc(NC(=O)CNC(=O)c3sc4ccccc4c3Cl)ccc2o1 14244208 CWILZDYHTASIJK-UHFFFAOYSA-N 399.859 4.373 0 40 GIAB COc1cccc(-c2nnc(SCc3cscn3)n2Cc2ccco2)c1 14254306 WEGWSFILWBREJL-UHFFFAOYSA-N 384.486 4.344 0 40 GIAB COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@H]1c1ccco1 15412391 UNTYUBTWYQFKNJ-JOCHJYFZSA-N 390.439 4.026 0 40 GIAB Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc2F)cc1 16310010 FNCSLTUIVLEIRL-UHFFFAOYSA-N 399.443 4.258 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCc1cc(-c2ccc(F)cc2F)on1 16955164 MDTMKKDDOCBJGJ-UHFFFAOYSA-N 378.762 4.212 0 40 GIAB COc1ccc(C)cc1CN1CCCC[C@@H]1c1cc(O)nc(-c2cccnc2)n1 19133495 GETVSESTLZFTJL-HXUWFJFHSA-N 390.487 4.288 0 40 GIAB O=C(Cc1ccccc1)N1C[C@@H]2CCCCN(CCCOc3ccccc3)[C@@H]2C1 19370309 UMRPVKQOYJVVRY-LADGPHEKSA-N 392.543 4.011 0 40 GIAB Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)c(CN2CCCC2)o1 19567812 JNEMSPDOJOJPBK-MRXNPFEDSA-N 377.488 4.425 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccncc2)C1 19591342 SXUIWUAXGMHBGE-AREMUKBSSA-N 399.538 4.320 0 40 GIAB COc1cccc(CN2CC[C@H](c3cc(COc4ccc(F)cc4)n[nH]3)C2)c1 19738952 BDTPNOPDWMHOIB-KRWDZBQOSA-N 381.451 4.126 0 40 GIAB C[C@]1(C2CCN(C3CCOCC3)CC2)CCCCN(CCc2ccccc2)C1=O 19744975 DFXDZFZBOLJKNI-RUZDIDTESA-N 398.591 4.139 0 40 GIAB COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C)c1ccc(Br)cc1 20030240 BRXJVAOZTAFVIO-YLSINNKHSA-N 390.277 4.357 0 40 GIAB Cc1noc(C(C)C)c1C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 22619749 QLKDQPJRICTHRK-KRWDZBQOSA-N 375.900 4.327 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC(C)CC3)c(O)n2n1 22853374 DMQHLPGLPDQNQU-INIZCTEOSA-N 392.475 4.158 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)Cn2ncc3ccccc3c2=O)C(C)C)cc1 24752197 LMGKNHGTEAEGFT-QFIPXVFZSA-N 377.488 4.033 0 40 GIAB CC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccccc4F)n3)ccc21 35315332 OXSCQLRFJBTPMB-UHFFFAOYSA-N 381.432 4.111 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1 35999903 YSOSXPILNUXCKK-UHFFFAOYSA-N 381.907 4.443 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2cccc(Br)c2)=NO1 36615400 JBUTUGYZYNBFFO-OAHLLOKOSA-N 379.641 4.234 0 40 GIAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)Nc1cccc(F)c1 38486515 YRLRROYSQLQFPP-UHFFFAOYSA-N 397.406 4.042 0 40 GIAB CC[C@@H](NC(=O)CSCc1c(C)noc1C)c1ccccc1OC(F)F 40089091 GHHRMUZIVRUGIL-OAHLLOKOSA-N 384.448 4.394 0 40 GIAB O=C(Nc1ccc(-c2nnco2)cc1)c1cccnc1SCC(F)(F)F 40146127 YOQHSNMBIWKNIB-UHFFFAOYSA-N 380.351 4.038 0 40 GIAB COc1ccc(OC)c(CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 43548695 RNOXBKAETSOOOB-UHFFFAOYSA-N 384.432 4.067 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NCC1CCN(c2ccccn2)CC1 43976165 FCCGHAQWNDDNLH-UHFFFAOYSA-N 389.499 4.280 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 44946313 VJTHIJRHTXAVRQ-JOCHJYFZSA-N 394.496 4.021 0 40 GIAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)NCc1ccccn1 48738145 HQBWEBJBCORAJB-UHFFFAOYSA-N 375.432 4.356 0 40 GIAB O=C(COc1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 49936986 QTOUKCVQKQXKFG-UHFFFAOYSA-N 398.812 4.086 0 40 GIAB Cc1noc2ncc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)cc12 56314091 LZICONVUBKBMHE-UHFFFAOYSA-N 379.366 4.329 0 40 GIAB C[C@H](OC[C@H](O)CNCc1nc2ccccc2s1)c1ccc(Cl)cc1 58160593 GNEPNPIGKRSFBF-XJKSGUPXSA-N 376.909 4.178 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc2ccccc12 58170341 MOIHWUAPRNUSTA-INIZCTEOSA-N 387.483 4.021 0 40 GIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCCC[C@H]1Cc1ccccc1 58364337 XFLQGVGXNIVJRB-INIZCTEOSA-N 383.435 4.491 0 40 GIAB O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc2nsnc2c1 59294285 BDONLQIEVYOTQY-UHFFFAOYSA-N 383.285 4.125 0 40 GIAB O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 59958985 ZCURCJVHYHTSOX-ZHZULCJRSA-N 387.366 4.389 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2C(F)(F)F)n1 60854931 LUBWUVHSNYMNHQ-UHFFFAOYSA-N 389.333 4.181 0 40 GIAB CCCOc1ccc(CNC(=O)c2cc(OC)c3cc(F)cc(C)c3n2)cc1 72329503 UONFUNZVXOFRRI-UHFFFAOYSA-N 382.435 4.410 0 40 GIAB CC(C)c1noc(-c2ccnc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)c2)n1 78903662 XBDZWTMZCBBNBZ-KRWDZBQOSA-N 391.475 4.110 0 40 GIAB Clc1ccc(OC[C@H]2CCCO2)c(CNc2cccc(-c3nc[nH]n3)c2)c1 84374479 NDPYCYYTUOZSME-GOSISDBHSA-N 384.867 4.295 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(CSCc2ccco2)CC1 90608380 IXNZUZAZORNVIG-UHFFFAOYSA-N 383.469 4.172 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)ccc1O 95477450 TVXFQSGBOIUQBZ-GOSISDBHSA-N 385.420 4.150 0 40 GIAB O=C(Nc1ccccc1Cl)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994283 FEUJKJMEKIEGTE-QGOAFFKASA-N 391.818 4.223 0 40 GIAB COc1ccc(C2(O)[C@H]3CCC[C@H]2CN(Cc2cccc4ncccc24)C3)cc1 100766783 KDUIRESGIVDBNG-SFTDATJTSA-N 388.511 4.363 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)[C@@H]([C@H](O)C(F)(F)F)C[C@]34C)[C@@H]1CC[C@H]2O 118917781 HTYHKJJOVXZDHV-RLNUVPHTSA-N 388.470 4.108 0 40 GIAB CC[C@@H](NC(=O)CSCc1ccc(F)cc1)c1ccc(OC)c(OC)c1 219263094 REOMUPFUFLDIFI-QGZVFWFLSA-N 377.481 4.344 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(N(CC)S(=O)(=O)CC)cc2)cc1 222397270 FELLSQBTXIUBFO-UHFFFAOYSA-N 388.533 4.458 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 222803721 ZUUOSTODZIFVEP-RBUKOAKNSA-N 393.468 4.032 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 222932597 OWYPQAWEYHNOGC-HSZRJFAPSA-N 394.559 4.220 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 222980068 IFIPHFWHJIYYIH-SFTDATJTSA-N 391.544 4.099 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223311939 HCYWEECQXHSCFY-SIKLNZKXSA-N 380.532 4.341 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 224087281 YXDGYZBRYHXLEA-GOSISDBHSA-N 398.522 4.317 0 40 GIAB CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 224736410 NSEVGZXSKFPTRH-UHFFFAOYSA-N 394.212 4.293 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225449659 BRSNSUGVINLELR-SFTDATJTSA-N 394.559 4.220 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccc(F)cc3)OC2)cc1Cl 225919948 SNEVHEZWGBOCCH-UHFFFAOYSA-N 379.815 4.178 0 40 GIAB CC1(C)CC(=O)[C@H]2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NN[C@H]2C1 228934902 HKFUEVHXFSMLSS-AAEUAGOBSA-N 378.316 4.405 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@@H]2CCCCN2Cc2ccncc2C)n1 257299842 RRVGHAAVNDRCQY-FQEVSTJZSA-N 377.492 4.487 0 40 GIAB CNc1cccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1 257303370 SGXIAFGQEFMELI-IBGZPJMESA-N 377.444 4.419 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C 257308190 TVTXGBWYWRONDF-UWJYYQICSA-N 387.524 4.347 0 40 GIAB O=C(c1ccnnc1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257316264 VEWGKDKBDDKVMN-SFHVURJKSA-N 382.851 4.076 0 40 GIAB C[C@@]1(c2ncc(Cc3ccccc3F)o2)CCCN(C(=O)c2cncs2)C1 257328649 XGOOSBGNHAHJFA-HXUWFJFHSA-N 385.464 4.055 0 40 GIAB COc1ccc(F)cc1-c1ccc2nc([C@@H]3CCCN(CC4CC4)C3)nn2c1 306132112 KYSVSRYEMAUVHB-QGZVFWFLSA-N 380.467 4.133 0 40 GIAB COc1ccc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)cc1 408528885 XHVARFFFUAKMBM-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB COc1ccccc1-c1nnc(SC(=O)c2ccc(Br)cc2)o1 408618700 FCKPAXWJKYJIDW-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB CCc1cccc2c(CCNC(=O)c3ccn(-c4ccccc4F)n3)c[nH]c12 518412130 YDAVNBLIBMCNQQ-UHFFFAOYSA-N 376.435 4.028 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC2(CC1)CC2 598909094 TUXJSDBXIITTNH-UHFFFAOYSA-N 382.464 4.151 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCCC2(CC1)CC2 629655223 UFVVQRFCHRKKJM-UHFFFAOYSA-N 378.501 4.402 0 40 GIAB COc1ccc(Oc2ccc(CCNC(=O)N3CC4(C3)CC4(F)F)cc2)cc1 654506692 AKIDGTCHMHNPGV-UHFFFAOYSA-N 388.414 4.081 0 40 GIAB CC(C)c1cccc(-n2cc(O)c(C(=O)N3CCc4c(F)ccc(F)c4C3)n2)c1 1630568942 VDECQDYYETVEBJ-UHFFFAOYSA-N 397.425 4.178 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1cc2ccccc2oc1=O 1889074434 JDVJHYJKPAIEON-OAHLLOKOSA-N 397.477 4.046 0 40 GIAB CN(c1ccccn1)C1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 1889186338 XPWWAOMBZNCWOR-UHFFFAOYSA-N 387.911 4.020 0 40 GIAB O=C1CO[C@]2(CCCN(Cc3ccccc3Cl)CC2)CN1c1ccccc1 2037840613 OOPNQCXLVQCROP-QFIPXVFZSA-N 384.907 4.128 0 40 GIAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1 665948 AGTQDKYZTQEQMN-UHFFFAOYSA-N 393.497 4.122 0 40 GIAB aggregator COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 672031 YPWMRLGUBQYGDS-UHFFFAOYSA-N 399.399 4.322 0 40 GIAB CC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)[C@H](c2ccc(Cl)cc2)NC(=O)N1 725277 SHEGXKQQQJYNOU-IOSJPCBOSA-N 376.884 4.336 0 40 GIAB Cc1ccc(C[C@@H](C(=O)O)[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 1080307 OYVULLCLSGTBMB-SUMWQHHRSA-N 395.377 4.412 0 40 GIAB CCN(CC)c1c2c(nc3cc(-c4cc(OC)cc(OC)c4)nn13)CCCC2 1341751 RIEBWNUDCSHVIH-UHFFFAOYSA-N 380.492 4.139 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472097 YYHUQMFRUWPOPU-HZPDHXFCSA-N 384.281 4.078 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC1CCC(O)CC1 3294549 JPZPPUVQQVFIOV-MDWZMJQESA-N 393.512 4.034 0 40 GIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3329500 IPJVOKHIWZHCHD-UHFFFAOYSA-N 397.452 4.456 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1cc2cc(Br)ccc2oc1=O 3414394 CVCWQPBNUDEPRS-QGZVFWFLSA-N 398.256 4.363 0 40 GIAB CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1 4491968 LJAFMCXGCUGYIJ-OAQYLSRUSA-N 399.535 4.300 0 40 GIAB biogenic O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1)c1ccccc1Cl 4592899 QLTXQCHGRKIVHF-ATNYCFDYSA-N 395.842 4.095 0 40 GIAB Cc1nn(-c2ccccc2)c2ncc(C(=O)NCc3ccccc3)c(Cl)c12 4941111 OXKOGWUKNMGOGD-UHFFFAOYSA-N 376.847 4.312 0 40 GIAB COc1ccccc1-n1c(SCc2c(C)noc2C)nc2ccccc2c1=O 5016851 FNEDHPAGBFQCIB-UHFFFAOYSA-N 393.468 4.291 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2cccc(F)c2)NC(=O)N1 5517378 VGKWXGKBJWGYAP-MRXNPFEDSA-N 393.340 4.111 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CC(c1ccccc1)c1ccccc1 6310087 GKOGXNQYUVHBRQ-UHFFFAOYSA-N 390.458 4.445 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(OCC)cc1 6753237 PDEZOOWNPXXBBU-JOCHJYFZSA-N 391.471 4.445 0 40 GIAB Brc1ccc(-n2nnnc2COc2cccc3ccccc23)cc1 6760483 ISKDEXHHMCDYKH-UHFFFAOYSA-N 381.233 4.157 0 40 GIAB O=C(COCc1cc(-c2cccs2)on1)Nc1ccccc1Br 6876595 IIKZTTWXPRYJJF-UHFFFAOYSA-N 393.262 4.321 0 40 GIAB CSc1nnc(CCCNC(=O)c2ccc3ccccc3n2)n1C1CCCC1 7071658 UUYVREWNCNEWEG-UHFFFAOYSA-N 395.532 4.026 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1 7078273 UAVQZERGUJBFEX-ILWXYBAZSA-N 391.489 4.242 0 40 GIAB C[C@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1cccc(Cl)c1 7284022 ZFPSLJNMXZJHRE-VIFPVBQESA-N 386.807 4.234 0 40 GIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)c1 7605028 AWWPWMOWFPVFAF-UHFFFAOYSA-N 396.472 4.043 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)c(Cl)c1 7706245 DPCSPQOHSVIGEF-GFCCVEGCSA-N 375.259 4.407 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)NCCC3=CCCCC3)c(C)c2c1 7780452 GFWCIMAWGHWIGY-UHFFFAOYSA-N 385.460 4.303 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 7927158 BUMOQGKOEXGFNM-MRXNPFEDSA-N 398.450 4.387 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc4ccccc4c3)CC2=O)cc1 7929190 HYXRWSDJXBPFOF-SFHVURJKSA-N 375.424 4.197 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ccc2ccccc2n1 8705415 XBEYLOGOYPXANO-UHFFFAOYSA-N 399.903 4.077 0 40 GIAB CCn1c(SCc2ncc(-c3ccc(F)cc3)o2)nnc1-c1ccncc1 8750591 FEWSGRBWSIMLJK-UHFFFAOYSA-N 381.436 4.446 0 40 GIAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)NCc2cccs2)cc1 9132169 YUNKTBADBPELKX-HNNXBMFYSA-N 397.525 4.112 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 9995176 BRHFNIHBYWHTSM-KUHUBIRLSA-N 392.484 4.383 0 40 GIAB CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)S(C)(=O)=O 10008554 PXHVBNTZLTYVKI-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB O=C([C@H]1COc2ccccc2C1)N1CCC[C@H](c2nc3ccccc3s2)C1 10025366 XIMGYOSXCMUFSW-DLBZAZTESA-N 378.497 4.254 0 40 GIAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc2sccc2c1 10218950 DWUQTPQMIQRCGH-UHFFFAOYSA-N 377.462 4.233 0 40 GIAB CC(C)c1ccccc1OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10444383 KXKYKSHOWVJFFM-UHFFFAOYSA-N 380.488 4.066 0 40 GIAB Cc1cc2nc([C@@H]3CCCN3C(=O)c3cc(-c4ccco4)n[nH]3)[nH]c2cc1C 12116113 JCSSEGUAGHXSKG-SFHVURJKSA-N 375.432 4.140 0 40 GIAB COc1ccc(CNc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)cc1OC 12184348 HZECBAQGKBQYCI-UHFFFAOYSA-N 392.415 4.329 0 40 GIAB Cc1ccc(C(C)C)cc1OCC(=O)NCc1ccc(Cn2cccn2)cc1 12625515 QOUQIZAAXUFYTK-UHFFFAOYSA-N 377.488 4.058 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)o2)cc1 12915400 NYVAXHOGWYVOFW-IBGZPJMESA-N 393.439 4.079 0 40 GIAB Cc1nc2c(=O)n(CC(=O)c3ccc(C(C)C)cc3)nc(-c3ccco3)c2s1 13010551 MKAKKINQVQMGJJ-UHFFFAOYSA-N 393.468 4.428 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1OC 13096122 FBUXOUMCAKBHGX-LBPRGKRZSA-N 397.302 4.470 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1C(=O)O 13349889 LRFQYSFTRVKJCF-UHFFFAOYSA-N 379.437 4.065 0 40 GIAB CC(=O)c1ccccc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14856988 PSEWMLNRSGGGBR-UHFFFAOYSA-N 377.419 4.345 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCSCc1ccccc1 18149962 RLYKOXGQNWTCJK-UHFFFAOYSA-N 393.434 4.105 0 40 GIAB Cc1sc2nc([C@@H](C)Sc3nc(-c4ccccc4)cn3N)[nH]c(=O)c2c1C 18151879 NVYHWHPBFRWQJL-GFCCVEGCSA-N 397.529 4.032 0 40 GIAB CC(C)CCC[C@H](C)NC(=O)COC(=O)Cc1csc(-c2cccs2)n1 19353681 BVKOGBSEFYQODU-AWEZNQCLSA-N 394.562 4.288 0 40 GIAB O=C(CN1CCC[C@@H](c2ccc(-c3ccccn3)cn2)C1)Nc1ccc(F)cc1 19688669 JORFGIKYBDLKFP-GOSISDBHSA-N 390.462 4.101 0 40 GIAB CCN(C(C)=O)[C@@H]1CN(C(=O)c2ccc3nc(C)sc3c2)C2(CCCCC2)C1 19703880 UMWGRCDINWTJCC-SFHVURJKSA-N 399.560 4.391 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 20461391 ZWVNMFBNUUPIBY-OAQYLSRUSA-N 380.488 4.336 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OC(C)C)c1)SCC(O)=N2 20732375 REHXLBWWFZZFJP-GOSISDBHSA-N 395.488 4.182 0 40 GIAB Cc1ccsc1CN(C)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 21797626 WZHCKFMBBSXKPR-UHFFFAOYSA-N 389.480 4.028 0 40 GIAB CCN(C(=O)Cn1cnc2c(-c3ccccc3)csc2c1=O)c1ccccc1 23126356 NVINKJSWJWMAKE-UHFFFAOYSA-N 389.480 4.178 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1ccccc1 24828252 KBBNJYBLUITVHU-IBGZPJMESA-N 392.846 4.248 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(F)cccc2s1 25918984 YGSMWUCQJLXJFQ-CYBMUJFWSA-N 380.448 4.454 0 40 GIAB O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(OC(F)(F)F)cc1 27936768 LXIMEKGAMKWWED-UHFFFAOYSA-N 393.287 4.317 0 40 GIAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1F)n1cc(Br)cn1 28224180 DBYQBAAAFFKSGW-SSDOTTSWSA-N 380.139 4.003 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)cs1 31819535 SXETYAHMQVCGJL-UHFFFAOYSA-N 386.502 4.403 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)c1[C@@H]1C(=O)Nc2ccc(F)cc21 32074087 BVVMGEDHOVQUNW-QGZVFWFLSA-N 382.366 4.139 0 40 GIAB CC(C)[C@H](NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2 32741420 XNYVGTFBRVBUQR-QHCPKHFHSA-N 381.472 4.324 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 32759566 IYJCNVHQLRQWIJ-OZIITBPZSA-N 380.532 4.012 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 34868540 OWBKRVDSZQUHTB-TYCQWZJGSA-N 386.536 4.129 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)c(OC)c1 35598016 ZYLLFCBGHBXCKT-UHFFFAOYSA-N 379.420 4.190 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(C)c2C)sc2c1CCCC2 38772298 MTTOTKDBGZHJOF-AWEZNQCLSA-N 387.501 4.436 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 40157957 NPKFYCQVAWWIKN-UHFFFAOYSA-N 399.422 4.143 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c(OC)c1 40267449 QKXHSEDZXOESCU-MRXNPFEDSA-N 385.370 4.291 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)c(C)c1 44874086 XJJPQUSKEBEODJ-UHFFFAOYSA-N 386.561 4.076 0 40 GIAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 44932201 MUZWYZKSDJSWSA-HXUWFJFHSA-N 384.495 4.141 0 40 GIAB CC(C)c1noc2nc(C3CC3)cc(C(=O)N(Cc3ccccn3)C3CC3)c12 46744754 KEIHCQVQAVEJRF-UHFFFAOYSA-N 376.460 4.423 0 40 GIAB O=C(CCOc1cccc2ccccc12)NCc1cnn(Cc2ccccc2)c1 48353547 HSGQLGGSHOZXLV-UHFFFAOYSA-N 385.467 4.170 0 40 GIAB C[C@H](COc1ccc(F)cc1)NC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 52564345 PHRPMFDPUPNXNT-HZPDHXFCSA-N 397.450 4.323 0 40 GIAB O=C(Nc1cccc(-c2cnco2)c1)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1 52720368 GXDYOGZXXVBDEA-SFHVURJKSA-N 395.846 4.297 0 40 GIAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)cc1F 57486605 NNZMHWYCMPUCQP-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB Cc1cc(C)cc(NC(=O)N[C@@H](C(=O)N2CCC(C)CC2)c2ccccc2)c1 58328317 BJXJDYAPFSRPPT-OAQYLSRUSA-N 379.504 4.425 0 40 GIAB Nc1c(Cl)cc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1Cl 58343745 BNSQHQFJLKMMEP-UHFFFAOYSA-N 395.221 4.336 0 40 GIAB CC[C@H](NC(=O)N1CCC(C(=O)N(CC)CC)CC1)c1cccc(Cl)c1 58415234 NENCWRPOBRRMAR-SFHVURJKSA-N 379.932 4.081 0 40 GIAB O=C(NCCNc1ncc(Cl)cc1Cl)N1CC2C[C@H]3CC1C[C@@H](C2)C3 62486858 WDYYCHQDGLIVMO-DOOHLRMFSA-N 383.323 4.020 0 40 GIAB O=C(c1ccnc(NC2CC2)c1)N1CCC[C@H]1c1cccc(Br)c1 65529834 FSEGGIJIJVXWFD-KRWDZBQOSA-N 386.293 4.396 0 40 GIAB Cc1ccc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288318 OXUXFQAXNIAFGX-UHFFFAOYSA-N 395.890 4.281 0 40 GIAB O[C@@H](CNc1ccc2nnc(-c3ccccc3)n2n1)c1ccc2ccccc2c1 67373049 JSXUGWUUCFFMER-FQEVSTJZSA-N 381.439 4.090 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)no1 72351299 HLQONTWBZHGQLR-KRWDZBQOSA-N 385.483 4.256 0 40 GIAB O=C(O)c1ccc2nc(-c3cccc(I)c3)sc2c1 73740428 CPDUMUPFVYDNMJ-UHFFFAOYSA-N 381.194 4.266 0 40 GIAB O=S(=O)(c1cc(F)ccc1F)N(CCc1cccs1)Cc1ccco1 77183999 ZGWICTKGWQOYFO-UHFFFAOYSA-N 383.441 4.053 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)c1csc(-c3cccs3)n1)C2 83815588 BLRKTDPRIOEVBG-UHFFFAOYSA-N 383.498 4.029 0 40 GIAB COc1ccc(CNC(=O)NCc2ccc(C(=O)c3cccs3)s2)cc1 90610609 OOQFDKXDCHOTCJ-UHFFFAOYSA-N 386.498 4.049 0 40 GIAB CC(=O)c1ccc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1 95443272 KKMXWZMVFWXGNM-UHFFFAOYSA-N 385.773 4.031 0 40 GIAB COc1ccccc1[C@H]1SCC(O)=Nc2c1cnn2-c1ccc(C(=O)O)cc1 95480084 PTDGDXOQKNERJR-GOSISDBHSA-N 395.440 4.003 0 40 GIAB O=C(c1ccsc1)N1CCCN(C(=O)c2ccccc2OC2CCCC2)CC1 95957344 WUHHNDMDVHNAMQ-UHFFFAOYSA-N 398.528 4.058 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21)NC1CCC1 96052763 BDGDWUAWUUPEAS-LJQANCHMSA-N 389.543 4.162 0 40 GIAB COCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1 96154512 KISSBAGWLFQPNL-UHFFFAOYSA-N 393.468 4.337 0 40 GIAB CC(C)[C@H](NC(=O)c1cc(-c2cccs2)nn1C)c1nc2ccccc2[nH]1 96230825 VMQDPDZNSDSQLC-SFHVURJKSA-N 379.489 4.152 0 40 GIAB Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)c(=O)[nH]c3ccccc23)cc1 97165271 WEMHPYYNXQVIQA-UHFFFAOYSA-N 390.464 4.304 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)c1 136689275 TYJRZTUVUXLGDJ-DQLDELGASA-N 388.467 4.257 0 40 GIAB O=C(CCc1ccccc1Br)NC[C@H](O)c1cccc2ccccc12 206701718 SRFZQEFBAOLSFP-FQEVSTJZSA-N 398.300 4.385 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1 216033498 DMUCILXHLFNWBO-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCC 219052772 SDTRUNTZNLWUKQ-AWEZNQCLSA-N 377.868 4.221 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 220351984 QHTYLPZLGKQQEY-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220562369 YZWXHAFEVAZTCL-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB O=C(NCc1ccc2ccccc2c1)c1ccc(I)cc1 222751254 YAKFZWPWIJDSFK-UHFFFAOYSA-N 387.220 4.374 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223090856 FWRGFHQXWHEYGU-ROUUACIJSA-N 384.495 4.090 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)cc1 223831068 JACRPTYBLRBXNW-UHFFFAOYSA-N 381.881 4.270 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224110973 REICXHKOJVRCCN-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1Cl 224221635 QJAQLJSVRYYQEJ-UHFFFAOYSA-N 384.819 4.124 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225496948 LRWLVYARUNOGBH-SFHVURJKSA-N 384.545 4.029 0 40 GIAB Cc1csc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccncc4)o3)CC2)c1 257343937 ZUZXVQGAOCVHBM-SHTZXODSSA-N 382.489 4.205 0 40 GIAB Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1 263600405 JYNBEDVXQNFTOX-UHFFFAOYSA-N 386.385 4.214 0 40 GIAB O=C(/C=C/c1ccco1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390826414 KPYVRKZTKVELPH-BQYQJAHWSA-N 376.460 4.023 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)c1 408584785 VAFMGBCDQZKOKR-UHFFFAOYSA-N 387.505 4.204 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 408584837 VTDJAMNXRRPFCQ-UHFFFAOYSA-N 387.505 4.204 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)c2C)cc1 408593535 AUOQINVXFMQGCO-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB O=S1(=O)CC[C@@H](N(Cc2ccco2)C(c2ccccc2)c2ccccc2)C1 575422643 VRDPXRRRAKGDGO-HXUWFJFHSA-N 381.497 4.058 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](c3cccs3)n3nc(C)cc3C)oc12 575609841 ICEOUBPZGGVBGG-MRXNPFEDSA-N 395.484 4.336 0 40 GIAB Cc1nn(CCNC(=O)CSc2ccc(F)cc2)c(C)c1-c1ccsc1 575612563 HEGMBQRKUAYWKN-UHFFFAOYSA-N 389.521 4.276 0 40 GIAB COc1cccc(C)c1NC(=O)N1CCOc2cc(Br)ccc2C1 585101476 WGHFYKIMTNITAF-UHFFFAOYSA-N 391.265 4.193 0 40 GIAB O=C(Nc1nc([C@H]2CCCN2Cc2cn[nH]c2)cs1)c1cccc(Cl)c1 585295406 YKSRIVWROIVKMM-MRXNPFEDSA-N 387.896 4.109 0 40 GIAB CC(C)Cn1cc(CCNC(=O)Cc2ccc3c(c2)CCO3)c2ccccc21 604419689 SYNIZRPVIHRFKL-UHFFFAOYSA-N 376.500 4.134 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)c2ccccn2)Cc2ccccc21 643570027 YRQYKVPZVFVLCD-UHFFFAOYSA-N 379.504 4.431 0 40 GIAB CC1(C)CN(C(=O)[C@@H]2COc3ccccc3C2)c2cc(C(F)(F)F)ccc2O1 1584953752 MRPFJIFTBPRRKW-AWEZNQCLSA-N 391.389 4.461 0 40 GIAB NC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CCCCCC2 668295 QTCIUALGKIJZCF-UHFFFAOYSA-N 392.908 4.177 0 40 GIAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(O)cc1)CCCC2)c1ccco1 790742 ANAXBNIIBXOPJA-UHFFFAOYSA-N 382.441 4.430 0 40 GIAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)C1 905225 WSVRWFTWKYMRFZ-INIZCTEOSA-N 399.564 4.196 0 40 GIAB CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1 905231 YLOQCVYLWNFJII-UHFFFAOYSA-N 399.564 4.196 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCCCC2 1102657 PTNVYURKCAMISA-UHFFFAOYSA-N 391.464 4.350 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)csc2C1 2641281 PVUVDQVEWJCSPP-SECBINFHSA-N 383.391 4.086 0 40 GIAB C[C@H]1CCc2c(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)csc2C1 2642893 NDOKPRHIYQUVNQ-LIRRHRJNSA-N 383.513 4.224 0 40 GIAB Cc1ccc(-c2nc3c(c(SCC(N)=O)n2)Cc2cccc(C)c2O3)cc1 2691168 QVBICCHAXDJTEH-UHFFFAOYSA-N 377.469 4.034 0 40 GIAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)c1ccc(Cl)c(Cl)c1 3263321 YVRHQDYEYJMZFC-UHFFFAOYSA-N 377.179 4.140 0 40 GIAB C[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1cccc(Cl)c1Cl 3294822 ZAGUYZKURGGGMR-QMMMGPOBSA-N 387.650 4.413 0 40 GIAB C[C@@H]1CCc2sc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1 4071960 QRGQCDOQMUYJEH-SECBINFHSA-N 382.407 4.243 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2Br)c1 4675456 JDGCZICBGAFXCM-UHFFFAOYSA-N 393.306 4.068 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1OC 4690714 QNPWBKFPDXMHLP-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c1 4699503 UCFOAUQKIOXPDR-UHFFFAOYSA-N 388.423 4.043 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)cc1OC 4854294 AMBCFKCYWUFDFS-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB Cc1cccc(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)c1 5304999 YYOCJFUXMGWYDX-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)O)cc1 5380651 HQAAPASTIVVWGQ-BKUYFWCQSA-N 397.471 4.364 0 40 GIAB biogenic COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3C)o2)c1C 5435028 DNSHCCRVZTVWBC-ZDUSSCGKSA-N 399.472 4.140 0 40 GIAB CCCn1c(O)c(C(=O)Nc2ccccc2C(F)(F)F)c(=O)c2ccccc21 5894479 NIJSLCRWOKYKBK-UHFFFAOYSA-N 390.361 4.388 0 40 GIAB CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 5986053 PPOAUMLFNPOQIH-VQHVLOKHSA-N 390.314 4.397 0 40 GIAB CCn1c(SCc2nc(-c3ccccc3C)no2)nnc1-c1ccncc1 6226138 OOWSHDLRAAYJRP-UHFFFAOYSA-N 378.461 4.011 0 40 GIAB COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)cc1 6608238 LXXJMXNYQDCNHE-IBGZPJMESA-N 397.500 4.006 0 40 GIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(C)cc3)cc21 6794785 WWDFYAZTRIUAMO-UHFFFAOYSA-N 392.503 4.004 0 40 GIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)ccc1OC 7113394 WLLYQLXQZZYWQX-QGZVFWFLSA-N 380.366 4.223 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 7338011 LVAYNXKQIBIOED-UHFFFAOYSA-N 397.862 4.160 0 40 GIAB CC(C)Sc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 7598091 WDRKHWFUUKFCJF-UHFFFAOYSA-N 397.456 4.261 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c1Cl 8037066 SCWMCNPTRBCQHV-VQHVLOKHSA-N 389.883 4.046 0 40 GIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C 8389278 LEFKEIKEJDXRNB-UHFFFAOYSA-N 388.468 4.372 0 40 GIAB C[C@@H](O)CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 8535061 OCKQABSGYPBNRI-GFCCVEGCSA-N 384.701 4.152 0 40 GIAB CCCN1C(=O)CCc2cc(NC(=O)c3cccc(Br)c3)ccc21 9107183 BZTWORXACUKZTL-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)Cc2ccco2)cc1 9204947 KIKORQFPEHIYIR-UHFFFAOYSA-N 379.456 4.458 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(O[C@@H](C)C(=O)N2CCCCCC2)c1 9366039 KSWOFFCEKATBDG-KRWDZBQOSA-N 381.472 4.096 0 40 GIAB Cc1ccc2nc(CN3CCc4sccc4[C@H]3c3ccccc3)cc(=O)n2c1 10032005 APZZHPRXBLNLJG-HSZRJFAPSA-N 387.508 4.212 0 40 GIAB Cc1ccc(-n2nc(C)c3c(=O)c(C(=O)Nc4cccc(Cl)c4)c[nH]c32)cc1 10166809 VYHPMOKHUVZGRW-UHFFFAOYSA-N 392.846 4.236 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)c(C)c2)c1 10552155 DDHMOIBYBBJSQM-UHFFFAOYSA-N 384.480 4.070 0 40 GIAB CCCn1c(NC(=O)c2cc(-c3csc(C)n3)cn2C)nc2ccccc21 12541485 WYRAVZFOHRHUDF-UHFFFAOYSA-N 379.489 4.469 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)[C@H](C)Oc3ccc(Cl)cc3)o2)cs1 12619317 FXRZZYBQTUUTDX-NSHDSACASA-N 376.865 4.449 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(F)cc3)c12 12799861 BLDLGPGYVSASMP-UHFFFAOYSA-N 379.366 4.406 0 40 GIAB C[C@@H](C(=O)NCc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 12994600 UISDUBYUBJBRII-INIZCTEOSA-N 379.529 4.181 0 40 GIAB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 13015803 PRZFCBNHYPRUJX-SOFGYWHQSA-N 397.327 4.233 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2F)NC(=O)N1C1CC1 14108522 PZYDSPJGCLEAEQ-FQEVSTJZSA-N 379.435 4.276 0 40 GIAB C[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(Cc3ccccc3)c2=S)C1 14229566 SGXMUDGPUFVIEA-QGZVFWFLSA-N 379.533 4.214 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CN(Cc1ccc(F)cc1)C1CC1 15519403 IVZFQTQTJCAWTG-UHFFFAOYSA-N 376.859 4.399 0 40 GIAB COc1ccc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cn1 17296997 VZSWFUQZNZFHOF-UHFFFAOYSA-N 389.864 4.340 0 40 GIAB CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)c1cccc(NC(C)=O)c1 17849567 FEZVZSYPKAWKIS-UHFFFAOYSA-N 398.503 4.495 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 17976210 FXAGMNAQEGMZBL-HOTGVXAUSA-N 383.831 4.239 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1C 18099816 FEMKVCCWUYLTBN-DLPLYFIVSA-N 391.467 4.448 0 40 GIAB CCCCC[C@@H](C)NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 19293063 CVWACUCZURRWQD-SNVBAGLBSA-N 375.325 4.213 0 40 GIAB O=C(N[C@@H](Cc1cc(=O)[nH]c(C2CCC2)n1)c1ccccc1)C1CCCCC1 19369307 UODCRWYOVRXOEV-FQEVSTJZSA-N 379.504 4.018 0 40 GIAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ccccc1 19712947 SBTDAROTLMUYHU-SMIHKQSGSA-N 390.527 4.304 0 40 GIAB COC(=O)c1c(C)nc2ccn(-c3ccccc3F)c(=O)c2c1-c1ccccc1 19962826 QNNZBFLVMOLHCF-UHFFFAOYSA-N 388.398 4.287 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccccc1Cl 20611478 JNNKEHKGPZNHNF-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB CN1C(=O)CC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 20738844 DOKXIYTUYXMXGB-WMZOPIPTSA-N 376.378 4.254 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCC(C)C)cc1OC 20761335 DHEUWRHHLKJHLR-UHFFFAOYSA-N 398.503 4.051 0 40 GIAB biogenic CCn1cc(C(=O)Nc2cccc(OC)c2)c(=O)c2cc(C(F)(F)F)ccc21 22236820 DAMBGARABCTRQW-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB CSc1ccccc1NC(=O)COc1ccc(I)cc1 22740251 RAQQEYMYQMQBIM-UHFFFAOYSA-N 399.253 4.031 0 40 GIAB CCN1CCC[C@H]1CN(Cc1cccnc1)Cc1ccc(OC(C)C)c(OC)c1 22931879 ADRUQHQZVMIWDF-QFIPXVFZSA-N 397.563 4.364 0 40 GIAB CC(=O)c1ccccc1OCCOC(=O)c1ccc(NC(=O)c2ccco2)s1 23576326 QHYWIJHJOIHRHH-UHFFFAOYSA-N 399.424 4.032 0 40 GIAB Brc1cc(CN[C@H](c2ccccc2)c2ccccn2)cc2c1OCO2 25363713 JVEOABRITXKGNF-LJQANCHMSA-N 397.272 4.452 0 40 GIAB CCN(C(=O)CN1CC=C(c2ccc(O)cc2)CC1)c1nc2ccccc2s1 25680218 NXHIWHPUFVFNEU-UHFFFAOYSA-N 393.512 4.144 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nc(C)c(C)n2CC(C)C)cc1 26051638 PBKIPBJAIPZUNM-HNNXBMFYSA-N 387.549 4.328 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)N(C)Cc2nccn2C(F)F)cc1 29183448 FNAICWQKTAMKRS-UHFFFAOYSA-N 383.398 4.090 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(Cl)c2)c(-n2cnnc2)c1 32646833 UOEXSGVJBBXJLU-CQSZACIVSA-N 384.867 4.452 0 40 GIAB CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)o1)N(C)C 32691551 RVWGMPSMDBJMDZ-SFHVURJKSA-N 396.516 4.480 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)Oc2ccc(NC(C)=O)cc2)cc1 32902191 IPRCXQZLZBAXHM-UHFFFAOYSA-N 391.427 4.402 0 40 GIAB CN1c2ccc(C(=O)Nc3ccccc3Cl)cc2-c2ccccc2S1(=O)=O 33088644 VZAYNUSKZXVIQB-UHFFFAOYSA-N 398.871 4.398 0 40 GIAB FC(F)(F)c1cccc(CSc2nnc3ccc(-c4ccccn4)nn23)c1 38770661 VPFSSGHTCZIVGW-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB Cc1c(NC(=O)N[C@H](C)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 40094942 YBPXTKPFZGOOGP-CYBMUJFWSA-N 384.867 4.021 0 40 GIAB Cc1nc(NC(=O)CCCCCn2sc3ccccc3c2=O)sc1C 40267487 LTDOBLBKTQLPAS-UHFFFAOYSA-N 375.519 4.335 0 40 GIAB Brc1ccc2c(Br)c(OC3CCNCC3)ccc2c1 42774534 VKNQHVDKUPQICD-UHFFFAOYSA-N 385.099 4.496 0 40 GIAB CSc1ccc(-c2ccc(=O)n([C@H]3CCc4ccccc4N=C3O)n2)cc1 44918207 WNJGEPGSFHMBHV-IBGZPJMESA-N 377.469 4.408 0 40 GIAB Fc1ccc(CNCc2c[nH]nc2-c2ccc3c(c2)OCO3)c(C(F)(F)F)c1 48333673 LWOFOYOCXYWXPP-UHFFFAOYSA-N 393.340 4.253 0 40 GIAB O=C(CCc1ccccc1O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 48365404 QKXXPMLXOIZLQH-UHFFFAOYSA-N 392.430 4.033 0 40 GIAB Cc1cc(-n2nnc(C(=O)NC3CCCCCC3)c2C)ccc1Br 51317870 FTDFVSGSTUSHAB-UHFFFAOYSA-N 391.313 4.099 0 40 GIAB COc1cc2nc(CSC3=Nc4ccccc4CS3)[nH]c(=O)c2cc1OC 52463339 RDTNNZJCNXWHIR-UHFFFAOYSA-N 399.497 4.108 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccncc3)CC2)sc2ccc(F)cc12 53092112 QSRCUPDDTOZZJO-UHFFFAOYSA-N 383.492 4.138 0 40 GIAB Cc1noc([C@H]2CCCN(C(=O)C3c4ccccc4Oc4ccccc43)C2)n1 54661476 BKNRVBUSDLQKEN-HNNXBMFYSA-N 375.428 4.022 0 40 GIAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)c1ccc(C3CCCCC3)cc1)C2=O 58173573 YCDIDHSWEXEFMF-MWTRTKDXSA-N 382.504 4.418 0 40 GIAB Cc1cccc(C)c1-n1nnnc1CSc1nc(Cc2ccccc2)c(C)[nH]1 58412050 HZHCJNPECSHPIM-UHFFFAOYSA-N 390.516 4.194 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)NC(C)(C)c1noc(C(C)(C)C)n1 63957899 DZDREJOVTSBILG-UHFFFAOYSA-N 398.532 4.388 0 40 GIAB CC(=O)c1ccc(SCC(=O)N(C)c2cc(-c3ccccc3)[nH]n2)c(F)c1 69384099 MXLSRMZEOYCYKB-UHFFFAOYSA-N 383.448 4.174 0 40 GIAB Cc1ccc(NC(=O)C[S@@](=O)Cc2csc(-c3ccc(F)cc3)n2)cc1 71801139 AJZDMIFJGOAHES-AREMUKBSSA-N 388.489 4.145 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349443 YXMGUOZXOQBWDQ-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB O=C(c1cccnc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359499 KPVHLRMCOQXEQO-UHFFFAOYSA-N 378.863 4.212 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCCn1ccc2ccc(F)cc21 72402306 XOSYRIXTIPCIAR-UHFFFAOYSA-N 385.489 4.324 0 40 GIAB Cc1nc(C)c([C@H](C)NC(=O)[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)s1 84062194 ALMMSUSNWRFMTI-BJOHPYRUSA-N 398.315 4.437 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)O)c(C)c1 85397424 SDMIZNSNLGOGAA-UHFFFAOYSA-N 376.478 4.129 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCc2ccc(Br)cc2)C1 89212690 JYKVEPHZPGIOHW-OAHLLOKOSA-N 383.330 4.186 0 40 GIAB O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)Nc1ccccc1Cl 90504254 QYKAYKFFPBPAKV-UHFFFAOYSA-N 396.878 4.487 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc(NC3CCN(CC4CCCC4)CC3)nc2)C1 95958808 BHSVIPQUSSTWKW-GOSISDBHSA-N 384.568 4.020 0 40 GIAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C(C)C)ccc21 101035358 ZJFWQLFYJZMPLO-FCQUAONHSA-N 396.512 4.439 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1 118915087 TVQDBRRFOFGWDS-BCUDGRBNSA-N 376.537 4.281 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc4ccccc4c3)n2)c1 219032981 IIJGIOIMRRQCRP-MRXNPFEDSA-N 387.439 4.282 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(CC)c2)cc1 223687238 UGPSVDRJYMDKGN-UHFFFAOYSA-N 391.489 4.015 0 40 GIAB Cc1ccc(C)c(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 224012693 OZVJCNSRNQSYQF-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224017855 KUMCCGWJMPRAJX-INIZCTEOSA-N 386.923 4.215 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)c(C)c1C 224103027 MKESKANUVXAWEY-UHFFFAOYSA-N 375.490 4.434 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224260623 LARDXIBSNYOOIT-QHCPKHFHSA-N 394.559 4.434 0 40 GIAB CC(C)[C@@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 225185189 ZDTQGVVEOHHMMS-ZHRRBRCNSA-N 382.529 4.235 0 40 GIAB O=C(NCCSC1CCCCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225583497 RWSUVTOVWMBTBU-SILNSSARSA-N 398.528 4.233 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCC[C@H](C)C1 225853839 GAKAKFWPUDKLNO-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 245227293 KMDUQRXCELLAMU-NZUILWFCSA-N 399.922 4.262 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257226293 FKACNXIPMXMQAR-SFHVURJKSA-N 394.446 4.190 0 40 GIAB CCc1ccc(O)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 408623822 SGZACWWEZNCKSZ-UHFFFAOYSA-N 399.299 4.397 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Br)cc1F 408625880 FWUCOWZZADPRTD-UHFFFAOYSA-N 397.269 4.032 0 40 GIAB O=C(Oc1ccc(Cc2ccccc2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408659235 KGGQVZRLILUDAB-QFIPXVFZSA-N 385.463 4.232 0 40 GIAB O=C(NCc1nccnc1-c1ccsc1)c1ccc(OC(F)(F)F)cc1 575618208 FKPWMEMNWJEHAW-UHFFFAOYSA-N 379.363 4.034 0 40 GIAB COc1nc(C(=O)N2CCC[C@H]2c2ccc(Br)cc2Cl)co1 629075884 DQMZHYMBKXCTBF-ZDUSSCGKSA-N 385.645 4.076 0 40 GIAB COc1ccc(Br)c(C(=O)NCC(c2ccco2)c2ccco2)c1 670163253 IJAIPDXXWJUWMU-UHFFFAOYSA-N 390.233 4.206 0 40 GIAB Cc1c(C(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cnn1-c1ccccc1 1889008721 OHDARWCORPKNBA-UHFFFAOYSA-N 399.498 4.351 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)NCc4ccccc4OC)c(N)c3cc2C1 661761 GLBAXLRMXGFSFO-CYBMUJFWSA-N 395.528 4.332 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 818423 LBPWSDXXMHNZIJ-UHFFFAOYSA-N 381.423 4.413 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1C 976228 KCNOPQCGXOUUNL-UHFFFAOYSA-N 380.517 4.008 0 40 GIAB O=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 1379858 KPGNHIDQDNYKSC-QGZVFWFLSA-N 392.286 4.306 0 40 GIAB O=C(NCc1nc2ccccc2n1Cc1ccccc1F)c1ccc(F)cc1 1927073 WUCGOWJEIFJUIE-UHFFFAOYSA-N 377.394 4.293 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccco1 2392985 KOAQMJALJIQERM-LJQANCHMSA-N 375.355 4.271 0 40 GIAB COc1cc(-c2nc3c4c5c(sc4ncn3n2)CCC5)ccc1OC(F)F 2788969 HUPAVIOFDQVDRE-UHFFFAOYSA-N 388.399 4.105 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c1 2792246 JSGLGNLZQLYVAZ-UHFFFAOYSA-N 375.881 4.002 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)C1c2ccccc2Oc2ccccc21 3269053 CHBGYJWRMFJYMO-UHFFFAOYSA-N 399.446 4.052 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1Cl)c1ccco1 3530083 ABCHORLRXKHRHC-SFHVURJKSA-N 383.831 4.018 0 40 GIAB COc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc(Cl)c1OC 3552287 GXPSTXLVXVIWMU-UHFFFAOYSA-N 387.819 4.187 0 40 GIAB O=C1CCC[C@@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 3562476 XPHGZRQRBPPANI-SFHVURJKSA-N 383.448 4.199 0 40 GIAB Fc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088121 JYJURDFMGKAEEJ-OAQYLSRUSA-N 379.504 4.149 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1 4681236 TXMIHHUCECUUKQ-UHFFFAOYSA-N 386.517 4.097 0 40 GIAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(C3CCCC3)C2=O)c1 4738710 NKYADHDRIODOJX-HXUWFJFHSA-N 391.471 4.104 0 40 GIAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1cccs1 4942827 HNAKQTFXQSJDGV-UHFFFAOYSA-N 383.469 4.324 0 40 GIAB CC(C)COC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1 5066464 JRSKCFLNTKCNAX-MOSHPQCFSA-N 376.456 4.148 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCc2c[nH]c3ccccc23)cc1 5381699 MFWGILDQGMRQQL-INIZCTEOSA-N 392.455 4.264 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1F 5654987 DMDOADKEYCLPFJ-UHFFFAOYSA-N 391.398 4.161 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(Oc3ccccc3)c2)cc1 6309871 SUCULXZPRYYWAQ-UHFFFAOYSA-N 390.439 4.198 0 40 GIAB COc1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1 6543635 RZIYTVNSCKMOET-UHFFFAOYSA-N 389.527 4.403 0 40 GIAB C[C@H](CNC[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 6584702 VVXCFBGYBYNXQB-AUSIDOKSSA-N 394.540 4.100 0 40 GIAB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4ccccc4Cl)nc3c12 6673671 VUEPFMYISNQACU-UHFFFAOYSA-N 388.862 4.460 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1 7881440 VCKRAEVJKYLWEP-RDJZCZTQSA-N 399.874 4.124 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cc(C)ccc3C(C)C)CC2=O)cc1 7929186 VKDIWJWXVOKJEC-KRWDZBQOSA-N 381.472 4.476 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SC[C@@H]1CCCO1 8133898 DGHJJKUBIVQEFR-IBGZPJMESA-N 398.528 4.047 0 40 GIAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc2c(c1)OCO2 8325842 OWNGCUGTQDWFRU-JOCHJYFZSA-N 392.480 4.063 0 40 GIAB Cc1ccc(-c2csc3ncnc(SCC(=O)NC[C@@H]4CCCO4)c23)cc1 8346297 RETDHAFJBQYSGC-HNNXBMFYSA-N 399.541 4.054 0 40 GIAB Cc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 8416336 IVHDDISXNSZSME-GXFFZTMASA-N 394.426 4.035 0 40 GIAB CC[C@H](C(=O)Nc1cccc2cccnc12)n1nnc(-c2ccc(Cl)cc2)n1 8735578 CYCDBRYQACXTAY-QGZVFWFLSA-N 392.850 4.132 0 40 GIAB COc1ccc(Cl)cc1-n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 8996779 NOFPXCGSPPULNF-UHFFFAOYSA-N 383.864 4.275 0 40 GIAB Cc1ccc2c(c1)C[C@@]1(CN2C)C(=O)N(c2cc(Cl)ccc2C)C(=O)N=C1O 9015651 ZQPNKYQRUWSJIZ-NRFANRHFSA-N 397.862 4.059 0 40 GIAB Cc1nnc(S[C@H](C(=O)Nc2ccc(Cl)cn2)c2ccccc2)s1 9194135 CPNCAWJXJXWXHK-AWEZNQCLSA-N 376.894 4.367 0 40 GIAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NC1CCCC1 9625710 OFVNCMAUYNKSEF-UHFFFAOYSA-N 378.885 4.042 0 40 GIAB Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10330750 CZZRJGRCQXTQFR-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COc1ccc2cc(COC(=O)c3cccc(NC(C)=O)c3)c(Cl)nc2c1 10586642 QASQUIIXQVFZQW-UHFFFAOYSA-N 384.819 4.212 0 40 GIAB COc1cc(NC(=O)c2occc2COc2ccccc2)cc(OC)c1OC 11327346 HYKPIECKYLTLLT-UHFFFAOYSA-N 383.400 4.137 0 40 GIAB Cn1c(C[C@@H](NC(=O)COc2ccccc2)c2ccccc2)nc2ccccc21 12628975 HMEJTBHMZUMVAC-OAQYLSRUSA-N 385.467 4.052 0 40 GIAB COc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1Cc1ccccc1 12932381 IODQNAAYUYAUAR-JOCHJYFZSA-N 387.435 4.006 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@H]4CC=CCC4)C3)cc2n1 13225511 YGCSCBLIDJCXOY-GJZGRUSLSA-N 392.425 4.119 0 40 GIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)c1ccc3c(c1)CCC3)C2=O 14083449 IIRYQDKETRQHHP-UHFFFAOYSA-N 396.531 4.275 0 40 GIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)C1CCN(c2nc3ccccc3o2)CC1 14245810 SLZMWGAMECKESX-ZDUSSCGKSA-N 395.425 4.234 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 15746570 HIWOMLWBWRGNCA-JLUCKKNBSA-N 376.865 4.149 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)cc1 16176141 DCSXWDVZRLWCIB-IBGZPJMESA-N 396.512 4.497 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)CCCc3nc(-c4ccccc4)no3)ccc12 16231817 JIPDMNLJPFCIKH-UHFFFAOYSA-N 389.411 4.113 0 40 GIAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 16751672 YOBCLBCFGKAPEB-FQEVSTJZSA-N 393.439 4.243 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H]3CC=CCC3)CC1)N2 19128521 IVMAZNGNPVUOBA-IXDOHACOSA-N 396.457 4.074 0 40 GIAB Cc1ncsc1-c1nnc([C@@H]2CCCN(Cc3ccc4ncccc4c3)C2)o1 19562777 VHYWWSZHEMKWPG-QGZVFWFLSA-N 391.500 4.429 0 40 GIAB CCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1 19809957 GNBSKVYCFOCANT-UHFFFAOYSA-N 399.830 4.454 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C1 20104293 MPLMSIYUUIHLQX-LJQANCHMSA-N 395.522 4.020 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 20418292 ZRJKPGPXRZPTGG-UHFFFAOYSA-N 390.418 4.437 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@H]2CCCO2)c(C)c1 20893200 MFNNNXYNVPEKJN-LJQANCHMSA-N 375.472 4.065 0 40 GIAB C[C@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc(Cl)cn1 21681876 SBQSXEBBBXPYPV-JTQLQIEISA-N 397.957 4.450 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 22182812 OOUNZWITKLDDEJ-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB COC(=O)Nc1snc(C)c1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1 24775493 IZRGKASGVTYMTF-UHFFFAOYSA-N 388.276 4.209 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)[C@H]1CCCc2ccccc21)N1CCCC1 24841693 CJHQDMMMFIPYNE-RBBKRZOGSA-N 378.516 4.068 0 40 GIAB CCOc1ccc(OCCC(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1 25057136 OGIDTGLBYXYEKQ-UHFFFAOYSA-N 381.375 4.103 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nccn2Cc2ccccc2)c(OC)c1 26908124 ZRKFGQCTXKXTOP-OAQYLSRUSA-N 377.488 4.286 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(C)c(C)c2)cc1C 27741087 DYAKUWKKVDZGOM-UHFFFAOYSA-N 381.432 4.078 0 40 GIAB O=C(CCC(=O)N1CCc2ccccc2C1)Nc1nc2ccc(Cl)cc2s1 27913397 IXFDNGXRVCJCTN-UHFFFAOYSA-N 399.903 4.253 0 40 GIAB CCC(=O)Oc1ccccc1/C=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O 34703362 BOLLIPIJOXVJME-PTNGSMBKSA-N 398.802 4.162 0 40 GIAB CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1 38500788 XOECYXQBPWWPAN-UHFFFAOYSA-N 377.778 4.455 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1CC(C)C 39766380 QVZBOFZQINGDKG-UHFFFAOYSA-N 395.532 4.344 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1F)S(=O)(=O)Cc1ccc(Cl)cc1Cl 40070053 NYJNOQYHUMYIRP-JTQLQIEISA-N 390.263 4.075 0 40 GIAB CCc1nnc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)s1 40128755 XRSIAILJYGWLFJ-UHFFFAOYSA-N 386.525 4.284 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccc4sc(C)nc4c3)n(C)n2)c1 42384219 BKOXYVYVHBCMQB-UHFFFAOYSA-N 378.457 4.266 0 40 GIAB Cc1ccnc(-n2cccc2CN(CCCn2ccnc2)Cc2ccc(C)o2)c1 43277756 ZKGMHQVVXRJKSP-UHFFFAOYSA-N 389.503 4.371 0 40 GIAB O=C(N[C@H]1CCc2ccccc21)c1cc(-c2ccc(Br)cc2)[nH]n1 44838974 TZYUTCGBLLDNBT-INIZCTEOSA-N 382.261 4.257 0 40 GIAB O=C(NC[C@H]1Cc2ccccc2O1)Nc1cccc(COCc2ccco2)c1 47603517 ATJDZLMMBKKAOB-HXUWFJFHSA-N 378.428 4.122 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)NCCO[C@@H]2CCCC[C@@H]2C)C[C@@H](C)O1 47810102 SQAPZLAFBPKJMK-LXGFNABISA-N 389.540 4.017 0 40 GIAB Brc1csc(-c2noc(CN3CCc4ccccc4C3)n2)c1 48303183 XVGKHDKSAYVCFP-UHFFFAOYSA-N 376.279 4.119 0 40 GIAB Cc1ccccc1C(=O)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315330 RYGMGXDUQXCIGF-UHFFFAOYSA-N 378.306 4.301 0 40 GIAB Cc1sc(CNC(=O)N[C@H](C)Cc2ccc(O)cc2)nc1-c1ccccc1 56771435 YGTDTFPOKQDTPY-CQSZACIVSA-N 381.501 4.255 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)N[C@@H](c1ccccc1)C(F)(F)F 69417677 VHQRCIKTLLEJIN-WBVHZDCISA-N 381.398 4.019 0 40 GIAB CC(C)(C)c1ccc(-c2nc3ccc(N4C[C@H](C(=O)O)CC4=O)cc3o2)cc1 70461296 VUABHOTXXDRVJS-CQSZACIVSA-N 378.428 4.230 0 40 GIAB CN(C[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1)C(=O)OC(C)(C)C 72015146 YQVRAIYCHJWPGP-OAHLLOKOSA-N 396.491 4.459 0 40 GIAB CC[C@H](Sc1nc2sc3c(c2c(=O)n1[C@@H](C)CC)CCCCC3)C(N)=O 72086292 HRAUOYKNBXTRBF-AAEUAGOBSA-N 393.578 4.054 0 40 GIAB Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 72230248 IXBUYERTFHPTES-UHFFFAOYSA-N 384.694 4.191 0 40 GIAB O=C(NC[C@@H](CO)Cc1ccc(Cl)cc1)c1cc(Cl)sc1Cl 72311751 MWZLKFALQBZYEI-JTQLQIEISA-N 378.708 4.289 0 40 GIAB Fc1ccc(CCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)cc1 72338751 WXYYJFOWQTWRNS-UHFFFAOYSA-N 377.448 4.456 0 40 GIAB COc1cccnc1NC(=O)c1ccc(-c2nnc(-c3ccccc3C)o2)cc1 84247725 JMIGGNNKJBJDGL-UHFFFAOYSA-N 386.411 4.368 0 40 GIAB CCCC(=O)NCC(=O)Nc1ccc(Oc2ccnc3ccccc23)c(F)c1 95959029 OPMLJXLYOSEMMB-UHFFFAOYSA-N 381.407 4.021 0 40 GIAB Cc1ccc(CN2CCC3(CC2)c2ncc(-c4ccccc4)n2CCN3C)s1 96036983 BOZHODLRLSLTMS-UHFFFAOYSA-N 392.572 4.357 0 40 GIAB Cn1cnc2c(N3CCCC3)nc(C3CCN(CC4CCCCC4)CC3)cc21 96155578 VMBIWEMNBPAVOQ-UHFFFAOYSA-N 381.568 4.328 0 40 GIAB O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)Nc1ccc(CCO)cc1 102498924 MYAPQVYEMAMXJW-UXBLZVDNSA-N 378.403 4.200 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 102595570 RZIDGYRDGSVCJQ-YCRPNKLZSA-N 390.418 4.491 0 40 GIAB CCOc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCC)nn32)ccc1O 102659726 BQBVVOIBQHRYLK-QGZVFWFLSA-N 386.477 4.166 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1 103718693 VKWAZNJIGQGCCC-CYBMUJFWSA-N 392.377 4.096 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)cc(C)c3)C(=O)[C@H]2C1 136534379 JUQILGBDHITSPW-QUCCMNQESA-N 388.467 4.401 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 216426836 PFNNZAAZFJSMHR-GOSISDBHSA-N 387.476 4.238 0 40 GIAB CCCCCCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCC 221496705 ZOSIZIRALJDKPD-UHFFFAOYSA-N 378.465 4.453 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 222957050 WRAZWVHLHBONDO-SFTDATJTSA-N 391.544 4.099 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCCCCC3)cc2)c1C 223951755 GRWYOFOFRGGOLF-UHFFFAOYSA-N 380.532 4.488 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3cc(C)ccc3C)CC2)cc1 224027763 FQVZZVGGOABDTQ-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 224966865 AKKMFKCUPXFBND-QHCPKHFHSA-N 394.559 4.160 0 40 GIAB CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(SC)cc1 224975520 OBKJSGAINYAKSU-UHFFFAOYSA-N 386.336 4.386 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225053038 XTLRKINKXHYZIN-UXHICEINSA-N 396.531 4.014 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(N2CCCCC2)ncn1 225538165 KNJOREXMCXEAKO-UHFFFAOYSA-N 384.789 4.391 0 40 GIAB O=C(NC[C@@H](O)c1csc2ccccc12)c1ccccc1Br 225693542 DHAAEUOAXIHDEI-OAHLLOKOSA-N 376.275 4.127 0 40 GIAB Cc1cc(C)c2c(=O)ccn(CC(=O)NCc3ccc(Cl)cc3Cl)c2c1 225753744 BBVSYAXGUAVHBF-UHFFFAOYSA-N 389.282 4.242 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257289863 QANAWIVFLVOCNP-GOSISDBHSA-N 398.413 4.312 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1CCCC[C@H]1CC 260795862 MIFSREUHAPFKMP-FYYLOGMGSA-N 386.580 4.494 0 40 GIAB COc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2)c1 408609740 OMWXVSONSNQRLU-UHFFFAOYSA-N 378.516 4.214 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1 408706781 DOCNDCOHXYJUHN-QFIPXVFZSA-N 398.506 4.378 0 40 GIAB C[C@@H]1CCC2=NN(C(=O)c3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409062453 VECAZDKWKKNVBU-KPAZRMRSSA-N 382.426 4.483 0 40 GIAB C[C@H](Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(c2ncc[nH]2)CC1 524481613 DYQYGOOVCICDJT-SFHVURJKSA-N 389.499 4.174 0 40 GIAB Cc1cnc(Nc2cc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)ncn2)s1 585262623 JUUIBBMQDKYHTL-MRXNPFEDSA-N 385.537 4.271 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3c2cccc(C(F)(F)F)n2)nn1 1888844322 DCVMOBMFZXIRMP-PBWFPOADSA-N 379.430 4.362 0 40 GIAB Cc1ccc(COc2ccccc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 640787 YAFBAJPONPQLGB-QNGOZBTKSA-N 384.435 4.035 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C 643635 NMDWPSODLNIIPK-UHFFFAOYSA-N 395.864 4.316 0 40 GIAB CCOc1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1 800753 CBHQXJUWJBOIKK-UHFFFAOYSA-N 377.440 4.456 0 40 GIAB COc1ccccc1Nc1nc2nonc2nc1Nc1ccc(C)c(Cl)c1 850681 VAAVHUIQWSZCPT-UHFFFAOYSA-N 382.811 4.470 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CCCCC1 1003685 URDOKNUQVWDQIA-UHFFFAOYSA-N 386.879 4.420 0 40 GIAB Cc1cccc2cc(-c3nc4c(C)cccn4c3NC[C@@H]3CCCO3)c(=O)[nH]c12 1330099 ZUMDLDQUOMIPSR-KRWDZBQOSA-N 388.471 4.051 0 40 GIAB COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1OC 2219339 MKKPGYMOZITPRO-XBXARRHUSA-N 384.863 4.211 0 40 GIAB Cc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)c(C)c1 2713311 IIHLHWZTHYOIID-UHFFFAOYSA-N 385.265 4.207 0 40 GIAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCC(Cc2ccccc2)CC1 3403662 LFFAYRVVJPVSIX-UHFFFAOYSA-N 398.557 4.107 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCCC3)s2)cc1 3471588 FQRWJJQKXGMLTC-UHFFFAOYSA-N 376.551 4.379 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1 4001934 AWDCJEYPVNYQRX-UHFFFAOYSA-N 388.801 4.389 0 40 GIAB Brc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1 4377066 GLTGRMFMUSBAMH-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccccc32)cc1 4812742 PKBFNXKOJSZQDD-ZJSXRUAMSA-N 381.435 4.344 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Nc2ccc(Br)c(C)c2)cc1 5689029 XLVVZWVTBHNSAH-LBPRGKRZSA-N 375.266 4.399 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Cl)nc2ccccc12 6552748 JSXLUUAZDRSKHN-UHFFFAOYSA-N 394.906 4.201 0 40 GIAB C[C@@]1(c2ccccc2Br)NC(=O)N(Cc2cccc(Cl)c2)C1=O 6590369 YLIHWXWFAQWQEO-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2)cc1 6605507 RFZZLOYGKUJCAK-HXUWFJFHSA-N 399.922 4.333 0 40 GIAB CCOc1cc2c(cc1CNC(=O)Cc1coc3cc(OC)ccc13)O[C@H](C)C2 6789822 FMWBTNDZWKDZMI-CQSZACIVSA-N 395.455 4.022 0 40 GIAB O=C1CN(Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)c2ccccc2N1 6832003 NQBRNYUPVFKORM-HSZRJFAPSA-N 390.414 4.392 0 40 GIAB COc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OC)cc32)cc1 6973434 COPPPCPGYYYHPG-UHFFFAOYSA-N 375.403 4.277 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(N2CCCC2)cc1 7356604 MKAMHZAEEXFLNL-UHFFFAOYSA-N 379.460 4.114 0 40 GIAB CC1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1 7446933 DIVWGKNGYLQQML-LJQANCHMSA-N 391.471 4.435 0 40 GIAB O=C(OC1CCCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 7969109 ACUZZZAVDLJXLK-UHFFFAOYSA-N 376.456 4.324 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)cc2NC1=O 8017062 BVTZEBQUULBMFB-GFCCVEGCSA-N 397.431 4.005 0 40 GIAB O=C(Nc1ccccc1)c1ccc(CSc2nnnn2C2CCCC2)cc1 8038820 GROPAMLEAPYPPF-UHFFFAOYSA-N 379.489 4.333 0 40 GIAB CCOc1cccc(/C=C2\N=C(c3ccccc3F)OC2=O)c1OC(F)F 8179291 FGUROZHVAPFHQB-UVTDQMKNSA-N 377.318 4.170 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(-c2cccc(N3CCCC3=O)c2)cs1 8296778 ITJAHXBNZDMHRG-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB O=C(CSc1ncccc1C(=O)O)Nc1cc(C(F)(F)F)ccc1Cl 8377753 UGULMZCABOIAEY-UHFFFAOYSA-N 390.770 4.183 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 8470184 AFCJFEIGDDFBQZ-UHFFFAOYSA-N 388.423 4.127 0 40 GIAB Cc1cccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)c1C 8476598 CUESFQKUGKNCKP-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc21 8961250 UPTKPPSIUFMPCR-UHFFFAOYSA-N 398.415 4.126 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1C(=O)c1cccs1 9378282 AXMZHHJHGTYVLI-UHFFFAOYSA-N 389.480 4.067 0 40 GIAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccc(Cl)cc1)OCCO2)c1ccco1 9592454 IKRNXEANVJCDTR-IBGZPJMESA-N 385.803 4.038 0 40 GIAB CCN1CCOc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O 9828141 VDPNNBVPXWKYID-UHFFFAOYSA-N 386.451 4.460 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 10443952 PCNKSTCRKZAETR-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB CC(=O)N(c1cccc(C)c1)c1nc(COc2cc(C)ccc2C(N)=O)cs1 10887659 ICQLMNRXOUWSFU-UHFFFAOYSA-N 395.484 4.122 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)[C@H]1Cc2ccccc2S1 10907054 UFLVQXUOHXGKCZ-GOSISDBHSA-N 382.437 4.370 0 40 GIAB CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2Cl)n1C 11027361 BTTKSYXROCOYDQ-UHFFFAOYSA-N 377.901 4.043 0 40 GIAB O=c1[nH]cc(-c2ccccc2)cc1CNc1ccc(OC[C@@H]2CCCO2)cc1 12144092 VVORRWDQTKDVGO-QFIPXVFZSA-N 376.456 4.212 0 40 GIAB CCCn1cc(C(=O)N[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)c(C)n1 12162326 AOMCKVHZBBIKKN-WKDRNLAYSA-N 381.520 4.312 0 40 GIAB C[C@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1Cl 12749376 IPDPTYNPHZJVGS-JTQLQIEISA-N 396.299 4.032 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3ccc(F)c(F)c3F)cs2)c1OC 12778952 VTTXVXRIBUAOJN-UHFFFAOYSA-N 394.374 4.497 0 40 GIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)c1cccc2ccccc12 12822287 XEYIFKLQEHRQAY-SJORKVTESA-N 376.456 4.332 0 40 GIAB CCSc1nnc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)s1 12844600 OGJCFQWRAWRZEE-ZZXKWVIFSA-N 379.894 4.274 0 40 GIAB CCn1ncc(C2=NO[C@@H](C(=O)N(C3CCCCC3)C3CCCCC3)C2)c1C 12849304 ICAGIZABTFSUTN-OAQYLSRUSA-N 386.540 4.198 0 40 GIAB C[C@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccc(F)cc1 12972422 XFNCDEORLMURSY-HNNXBMFYSA-N 397.519 4.492 0 40 GIAB Cc1nc(NC(=O)c2ccc[nH]c2=S)sc1Cc1ccc2c(c1)OCO2 13010407 YXVQJHWVYCHBQK-UHFFFAOYSA-N 385.470 4.081 0 40 GIAB COCCCNC(=O)c1cc(-c2ccccc2)nc2[nH]nc(-c3ccccc3)c12 13363335 TWLCGVMXBSWELE-UHFFFAOYSA-N 386.455 4.058 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 13552551 NXHZDZJKUZVJQW-QGZVFWFLSA-N 393.462 4.117 0 40 GIAB CC(C)c1ccc(CCNC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 14093349 UIDCDJQNZBXSKX-SFHVURJKSA-N 391.519 4.336 0 40 GIAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1c(=O)oc2ccccc21 14181896 HVYXCAKHRAVUGK-INIZCTEOSA-N 388.423 4.373 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 14398283 ARZCBFJQBHLAPU-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 14830994 ZYKRAKSTKNDABF-UHFFFAOYSA-N 392.411 4.269 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2cc(C)ccc2OC)c1 15828628 PFLBSAFLKDMKFB-MEJUDOHFSA-N 381.472 4.398 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc21 15867625 CDMYVFCRWFXNMX-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)c4ccnn4C)C3)c(-c3ccncc3)c2c1 19220303 BKPASTKDFUIXFS-GOSISDBHSA-N 399.498 4.292 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)c2cccc(F)c2)c1C 19558203 FYEBNQJLYIHZDA-SFHVURJKSA-N 382.439 4.198 0 40 GIAB COc1cc(C)c(CN2CCc3nc([C@H]4CCCCN4C)ncc3C2)c(C)c1C 19566950 BVBVSGRSPOITHB-JOCHJYFZSA-N 394.563 4.126 0 40 GIAB CCn1nc(C(=O)Nc2ccccc2-c2ccc(OC)cc2)c2ccccc2c1=O 19660540 PRDOHOMLBOYFHK-UHFFFAOYSA-N 399.450 4.344 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2cccc(Cl)c2)C1 19694529 WVZNRQXQDUTJRF-MRXNPFEDSA-N 386.927 4.225 0 40 GIAB O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2Cc1ccnc2ccccc12 19712592 MUFRZENYUMCVAX-PWWKTKHKSA-N 385.511 4.262 0 40 GIAB CCSc1nc2sc3c(c2c2nncn12)CCN(Cc1ccccc1)C3 20841876 UYDIHUFPRWVEOF-UHFFFAOYSA-N 381.530 4.009 0 40 GIAB C[C@H](NC(=O)CNc1ccccc1OC(F)F)C12CC3CC(CC(C3)C1)C2 21891105 HQSAKCPYAWWHGW-JHMRYYBSSA-N 378.463 4.421 0 40 GIAB Cc1nc(SCc2nc3ccccc3c(C)c2Cl)sc1CC(N)=O 22487427 FCVDYRYIRZMEHJ-UHFFFAOYSA-N 377.922 4.282 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NCC1CCN(Cc2ccco2)CC1 23128007 DBWQNSWTOPYNNY-UHFFFAOYSA-N 392.499 4.474 0 40 GIAB Cc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c1C 27581518 CGSSWEIJGMHRPU-FQEVSTJZSA-N 386.923 4.289 0 40 GIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)c2ccccn2)cc1 27662324 RDOYCBMVOUQYOW-UHFFFAOYSA-N 382.847 4.356 0 40 GIAB Cc1cc(C)c2oc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)cc(=O)c2c1 27748056 MQVVVBQGNIXZFR-UHFFFAOYSA-N 378.359 4.456 0 40 GIAB Cc1ccn(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 28219793 LXEZCHJNGIDHBE-UHFFFAOYSA-N 382.272 4.288 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCCc1csc(-c2ccccc2)n1 28288576 UEMSKHRLFMOLOH-IBGZPJMESA-N 384.476 4.466 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nc(-c2ccccc2)no1 32654927 DUVYVXZJASUIKG-UHFFFAOYSA-N 391.258 4.114 0 40 GIAB CCOc1cc(CO)cc(I)c1OCc1cccc(C)c1 34772817 NCUSNCMOOCPGTO-UHFFFAOYSA-N 398.240 4.070 0 40 GIAB COc1ccccc1N[C@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1 35314902 OLSGPLXLKUHNKK-QFIPXVFZSA-N 375.472 4.455 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)c1O 35361736 LDJUMRJNYFZQRI-ZQQNNKCXSA-N 397.471 4.102 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1 38752789 XQSFNHXAPZHTEW-FQEVSTJZSA-N 393.483 4.373 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)CCOc1cccc(Cl)c1 40001023 ROQRQWFPAIKTJL-OAQYLSRUSA-N 398.890 4.141 0 40 GIAB O=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1cnn(-c2ccccc2)c1 40089250 PMEFGZFAVHAZRD-NRFANRHFSA-N 394.906 4.093 0 40 GIAB CCSc1nnc(SCC(=O)c2ccc(NC(C)=O)c(SC)c2)s1 40139009 XGLIGZGKAUECBQ-UHFFFAOYSA-N 399.588 4.305 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)C(=O)Nc3cc(C)on3)cc2)c1 40144349 KFZWVHHVHUNXFT-UHFFFAOYSA-N 381.457 4.328 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2C)C1 45886847 HWMXBZHAECNZOD-AWEZNQCLSA-N 380.469 4.188 0 40 GIAB CCOC(=O)C[C@@H](NC(=O)Nc1cccc2ncccc12)c1cccc(OC)c1 47353427 MJVBAJNFPOGXNW-HXUWFJFHSA-N 393.443 4.059 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(OCc2ccccn2)c1 48309143 KVCYRZRPRBTWTC-UTKZUKDTSA-N 383.492 4.377 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccsc2)cc1)c1ccncc1 48355948 KMQKGNNRUQASLS-IBGZPJMESA-N 377.469 4.373 0 40 GIAB Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCC[C@@H]1C1CCCCC1 55600391 BWEMAPNZUBOVRZ-OAQYLSRUSA-N 381.520 4.056 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(-c2cccc(F)c2)n1 57508283 COOJMMOSRUQGGX-UHFFFAOYSA-N 393.462 4.374 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccnc(F)c1)CC2 58065189 PQSMHCRGYHGESA-FQEVSTJZSA-N 398.459 4.087 0 40 GIAB Cc1cc(-c2csc(N3CCSCC3)n2)c(C)n1NC(=O)c1ccccc1 58393572 BBRGKAIVKYRIQF-UHFFFAOYSA-N 398.557 4.166 0 40 GIAB COc1ccc(-c2noc(C3(NC(=O)c4ccccc4F)CCCCC3)n2)cc1 65257868 ORRKRNBIUAZDGZ-UHFFFAOYSA-N 395.434 4.474 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1ccccc1Cl)n1c(S)nnc1-c1cccs1 65610533 CXCJNJVZZHFPIZ-MNOVXSKESA-N 392.937 4.387 0 40 GIAB COc1ccc(-n2c(SCc3cccnc3)nc3ccsc3c2=O)cc1 71327677 BZUDEIDOFBJEBL-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc(-c2ccncc2)no1 71844296 YTKZNTOSCRMURJ-UXHICEINSA-N 390.487 4.249 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN2CCc2ccc(F)cc2)n1 72354833 JCFJFWOAQBQJGC-HXUWFJFHSA-N 380.442 4.384 0 40 GIAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3cccc(Cl)c3Cl)C[C@H]21 72392524 VXRJJRWDYRYVPF-NBQZKYEYSA-N 377.315 4.426 0 40 GIAB Brc1ccc(CN2CC(c3nc(Cc4ccccc4)no3)C2)cc1 77190745 XCEWBSVRZFXQMJ-UHFFFAOYSA-N 384.277 4.022 0 40 GIAB CN(Cc1ccccc1F)C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1 83865555 NYRCSGSVDRRKKX-UHFFFAOYSA-N 392.459 4.407 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1F 96098418 WNJINLCRJLSSRR-UHFFFAOYSA-N 382.435 4.166 0 40 GIAB COc1ccc(NC(=O)CCCN2C(=O)CC(C)(C)c3ccccc32)c(C)c1 96184045 XZGCKSFIZVEZDM-UHFFFAOYSA-N 380.488 4.437 0 40 GIAB C[C@@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 96191614 LTGGJOMSBHUQTI-AOSWFRPUSA-N 383.875 4.080 0 40 GIAB Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)c3ccco3)oc12 101192221 VUBLYIOCWZPNRJ-UHFFFAOYSA-N 389.363 4.342 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)CCc2c[nH]c3ccccc23)C1 101525738 VHKFRVDMUVPYMD-GAJHUEQPSA-N 382.504 4.071 0 40 GIAB Cc1ccc(N2C(=O)/C(=C\Nc3nccs3)c3ccccc3C2=O)cc1C 102321993 HQUNOSDYTIAVOT-PDGQHHTCSA-N 375.453 4.400 0 40 GIAB CCCS(=O)(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@@H]2CC)cc1 102751248 JXRDAIFYECHCJQ-KRWDZBQOSA-N 392.546 4.049 0 40 GIAB O=C1CS[C@@H]2NC3=C(CCCC3=C3SCCS3)[C@H](c3ccccc3)N12 102827850 RMCAMTCIVAOVLU-PKOBYXMFSA-N 388.583 4.320 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)c1C 136689963 AFTSZSZKAYBZAM-DLVCFXQMSA-N 388.467 4.257 0 40 GIAB Cc1cc(OC2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc(=O)o1 206975294 WPORUIRTBVQBQX-UHFFFAOYSA-N 396.365 4.042 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219296841 DXOARJHCWWBKCK-INIZCTEOSA-N 379.460 4.033 0 40 GIAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1O 222573035 HVFUZUNPSXRJAS-HNHYXYPQSA-N 375.881 4.039 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1C 223531902 KHYKNTUAADAXCD-NHCUHLMSSA-N 391.544 4.088 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 223791550 KKBPXYPUZKDYMX-LEWJYISDSA-N 392.528 4.304 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)NCc1ccccc1CN1CCCC1 224779012 BSESHTDAFFWDCN-UHFFFAOYSA-N 386.923 4.411 0 40 GIAB Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)cc1Cl 225055757 VJDBJSKCLVOUID-UHFFFAOYSA-N 389.860 4.082 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225193982 CFPFQNXTQUGWDW-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225194655 NLGGBKSOEKNIPN-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCOC2CCCCC2)ccc1Cl 225617761 YXVUIMBLMRXMEP-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 225719242 WZSOIFRRGOWTGV-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB COC(=O)[C@@H](C)COc1ccc(Oc2nnc(-c3cccc(F)c3)s2)cc1 255187338 CVCHKKLUSWCAFA-LBPRGKRZSA-N 388.420 4.324 0 40 GIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C1=O 409243429 WIUFBKDHSGQLGB-XBUHWIKASA-N 380.872 4.219 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccc(F)cc4)s3)no2)cc1 526052424 MCZCHVTZEIJRTR-UHFFFAOYSA-N 396.403 4.260 0 40 GIAB COc1c(F)cc(F)cc1NC(=O)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21 568784758 NOGGLEQMEUDZRV-JTDSTZFVSA-N 388.414 4.010 0 40 GIAB Cn1cc(-c2cc(CNC(=O)C3(c4ccc(Cl)cc4)CCCC3)ccn2)cn1 575618340 LNTNTBIGCOKLTG-UHFFFAOYSA-N 394.906 4.264 0 40 GIAB O=C(c1ccc(O)cc1)N1CCC[C@@]2(CCCN2Cc2cccc(F)c2)CC1 585100554 NHNBLCAPIJHUMT-HSZRJFAPSA-N 382.479 4.192 0 40 GIAB C[C@@H](CC(=O)N[C@@H]1C(=O)N(C)Cc2ccccc21)c1ccc(C(F)(F)F)cc1 623274923 YGFWWKNGRZNXMZ-DJJJIMSYSA-N 390.405 4.029 0 40 GIAB O=C(NCCc1c[nH]c2cc(Cl)ccc12)N1CC[C@@]2(C1)OCc1ccccc12 681185764 QPUWLKJPAQMKCM-QFIPXVFZSA-N 395.890 4.205 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)c2ccccc12)N1CC[C@@]2(O)C[C@H]2C1 952852345 YZPAPIGOEFPAOC-MHECFPHRSA-N 388.467 4.407 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccc(F)cc4)n3c2c1 903059 IPOGGOMUYIQPRL-UHFFFAOYSA-N 380.448 4.369 0 40 GIAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCCC1 1930837 ZLMVVZHPOKPAIE-UHFFFAOYSA-N 392.908 4.280 0 40 GIAB Cc1cccc(-n2ncc3c2ncn2nc(COc4ccc(Cl)cc4)nc32)c1 2371534 ZVZOYZWNUHIBBN-UHFFFAOYSA-N 390.834 4.004 0 40 GIAB CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502956 ZIGDFMHCEHPZJQ-QFIPXVFZSA-N 394.496 4.401 0 40 GIAB COc1ccc(-c2cnc3nc(SC/C=C/c4ccccc4)nn3c2N)cc1 2555670 SQVRRBQKPVFIEJ-VMPITWQZSA-N 389.484 4.188 0 40 GIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C(C)C 2636045 YRNLLKRWRRADHR-SFHVURJKSA-N 392.858 4.271 0 40 GIAB CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 2640462 USYXJDSJDMFVLN-UHFFFAOYSA-N 396.497 4.194 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c1 3234615 ICSBNOSSMDZIDY-UHFFFAOYSA-N 388.423 4.428 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(C(=O)Nc2ccccc2)CC1 3423089 TWMZDKNOWQFQBW-NRFANRHFSA-N 377.488 4.124 0 40 GIAB Cc1ccc2c(c1)Oc1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1C(=O)N2 4107635 MXBAJTJMUPLUDW-UHFFFAOYSA-N 388.379 4.334 0 40 GIAB CC(C)CNC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1 4657266 LKKVXWXLLNLCIF-UHFFFAOYSA-N 387.427 4.400 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)C(C)C)c2ncnn21 4816893 QVURJCCWWFNMPC-MOPGFXCFSA-N 376.460 4.010 0 40 GIAB CCc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 4843902 XSBOEQXKMHSIIF-UHFFFAOYSA-N 399.564 4.017 0 40 GIAB COc1cccc(CNC(=O)Cc2csc3nc(-c4ccc(C)cc4)cn23)c1 5147189 MVEVEDVHIHWXET-UHFFFAOYSA-N 391.496 4.239 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2 5252278 FRKHQXCUHBZZFS-UHFFFAOYSA-N 384.863 4.047 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1OC 5256036 JULPLTRNDRIIOB-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB CC1=C(C(=O)OC(C)(C)C)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 5416157 OKGSJIQKVRPOOR-LJQANCHMSA-N 380.444 4.449 0 40 GIAB CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C(C)C)cc2)cc1 5718731 HICUFSSXGVWRJY-OAQYLSRUSA-N 393.487 4.475 0 40 GIAB Cc1ccc(NC(=O)Cc2nnc(SCc3ccc(Cl)cc3)n2C)cc1 6477016 WHOUJNARDPLTQA-UHFFFAOYSA-N 386.908 4.250 0 40 GIAB Cc1cc(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)O2)c(C)n1C1CC1 6581532 VQLMDQYEKBDCSJ-JZJYNLBNSA-N 392.484 4.331 0 40 GIAB O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)NC1CCCCC1 6648366 DPHUZDSWRJSKPX-UHFFFAOYSA-N 378.428 4.101 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1cccc(O)c1)S[C@@H](C)C(=O)N2 6679205 RFDAXSNLIWXUDK-KPZWWZAWSA-N 383.448 4.189 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1cc(F)ccc1F 6889701 RUOZFGXXJZZPLQ-UHFFFAOYSA-N 381.378 4.279 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)N1CCC(c2nc3ccccc3o2)CC1 7126587 PCTTXELEAYTDPS-UHFFFAOYSA-N 388.826 4.405 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N[C@@H]1CCOc2ccccc21 7268965 JBBDIHUWXWMVMY-OAQYLSRUSA-N 375.472 4.062 0 40 GIAB C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(Cl)cc1Cl 7407717 JXNOFRIXTVXRKS-LLVKDONJSA-N 386.300 4.029 0 40 GIAB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 7781881 HSTTUDJYCOFKES-HNNXBMFYSA-N 381.428 4.337 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(Br)c1 7823672 MVNLPKCBPJWVBZ-UHFFFAOYSA-N 398.304 4.241 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3cccc(C(C)=O)c3)cs2)cc1OC 7968792 QJJXUXUXKHGFJY-UHFFFAOYSA-N 396.468 4.211 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCCOc2ccc3ccccc3c2)c2c(C)cccc21 8047615 SKYSNMZHEILNQA-QFIPXVFZSA-N 388.467 4.141 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC[C@H]2CCCC[C@H]21 8279673 ZPLYFHFYWQYLGQ-CRAIPNDOSA-N 380.517 4.341 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nccs1 8342660 BORROHJAPCIUHI-INIZCTEOSA-N 385.876 4.296 0 40 GIAB O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)c1cccs1 8436420 MKAJSBKHKNZCGE-UHFFFAOYSA-N 378.478 4.466 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2ncnc2N1 8843529 UIOWAPCGSNKMMC-NRFANRHFSA-N 388.471 4.434 0 40 GIAB CCC[C@]1(c2ccccc2)NC(=O)N(Cc2ccc(Br)cc2)C1=O 8922755 FNYABHCJZYSOKI-LJQANCHMSA-N 387.277 4.197 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1nnc(-c2ccccc2)o1 9647294 DUCRHCZSABRCEV-UHFFFAOYSA-N 385.423 4.246 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2C)cc1 10368757 UPYLAJLPOADLKI-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1cc(OC)ccc1Br 10542334 LRUOMUHEMSQCRU-UHFFFAOYSA-N 376.250 4.059 0 40 GIAB COc1cc(OC)c(NC(=O)CNc2cccc(C(F)(F)F)c2)cc1Cl 11125152 RUYGTGSCPPMDJW-UHFFFAOYSA-N 388.773 4.427 0 40 GIAB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 11181103 JLUIKZYHPZYMRF-OAHLLOKOSA-N 392.411 4.141 0 40 GIAB Cc1nc2ccc(NC(=O)[C@@H]3CCCN3c3ncnc4ccccc34)cc2s1 11248784 RNFUIQRANUZOCL-SFHVURJKSA-N 389.484 4.155 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)no2)cc1F 11916913 PRISLJAPHSYCRY-UHFFFAOYSA-N 399.447 4.081 0 40 GIAB COc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)C)cc3)n2)cc1 12062966 JWRUNCJJLQLRGQ-UHFFFAOYSA-N 383.473 4.355 0 40 GIAB O=C(NC1CC1)[C@@H](Sc1nccn1Cc1ccccc1)c1ccc(F)cc1 12478787 FFIYFUJKESOOSG-IBGZPJMESA-N 381.476 4.183 0 40 GIAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1 12525794 IECAHAOXQKMQBR-UHFFFAOYSA-N 390.480 4.031 0 40 GIAB COc1ccccc1CN(C)C(=O)CSc1ncc(-c2ccc(F)cc2)o1 12599638 ZUMCDIKPBWJROJ-UHFFFAOYSA-N 386.448 4.240 0 40 GIAB Cc1ccccc1OCCS[C@H](C)c1nc(N)nc(Nc2ccccc2)n1 12637172 RMVYAPZTTAPHTF-OAHLLOKOSA-N 381.505 4.379 0 40 GIAB CN1CCc2nc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)sc2C1 12927968 LNSUDLSJQSYNLZ-UHFFFAOYSA-N 383.498 4.004 0 40 GIAB COc1cc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc(OC)c1 12997105 SNXRUCZKZVCVOR-UHFFFAOYSA-N 382.464 4.405 0 40 GIAB Cc1c(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)oc2c1ccc1ccccc12 16057627 DLZOMBWHMRQNOO-UHFFFAOYSA-N 397.434 4.379 0 40 GIAB Cc1ccc(C2(CN3CCC(NC(=O)C4CCOCC4)CC3)CCCCC2)cc1 19208540 GGFZMUHYYZZCRD-UHFFFAOYSA-N 398.591 4.204 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@@H]1CCCCN1C(=O)Cc1ccccc1F 19239587 CRRGSYKTKVLBMF-FQEVSTJZSA-N 378.451 4.216 0 40 GIAB Cc1nc2ccccc2n1C[C@@H](C)C(=O)N[C@@H](C)c1nc2ccccc2s1 19286726 KUDGKZGCUXQTDI-KGLIPLIRSA-N 378.501 4.468 0 40 GIAB CCc1cc(C(=O)N2CCC(c3nnc(-c4ccc(C)nc4)o3)CC2)cs1 19522116 WQCGYELMBKDOJC-UHFFFAOYSA-N 382.489 4.084 0 40 GIAB COc1ccccc1-c1csc(NC(=O)c2ccccc2Cn2ccnc2)n1 19571865 QTSWRFSNHVZETB-UHFFFAOYSA-N 390.468 4.316 0 40 GIAB CC[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(-c2cccc(OC)c2)[nH]c1=O 19717216 PAGDDEREBMIMDU-OAQYLSRUSA-N 394.446 4.413 0 40 GIAB CC[C@@H](NC(=O)c1cc(-n2cccn2)ccc1Cl)c1c(C)nn(CC)c1C 19717634 RFOKMNAHWLDKHD-GOSISDBHSA-N 385.899 4.240 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1Br 20142290 WEJKSENQZAGMFM-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 20454684 HWQSXUAPLIXQLK-UHFFFAOYSA-N 386.495 4.367 0 40 GIAB COc1ccc(OC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)cc1 22958302 DTOSRHGLMAVHRI-SNVBAGLBSA-N 385.641 4.484 0 40 GIAB COc1cccc([C@@H](NC(=O)/C=C/c2ccc(F)c(Cl)c2)c2nccn2C)c1 24018807 VWVRYWIOQKZCBC-FHVRUZERSA-N 399.853 4.140 0 40 GIAB C[C@H](Sc1nnc2ccc(C(F)(F)F)cn12)C(=O)NCCC1=CCCCC1 24142454 CYZDCSRAYAWMJP-LBPRGKRZSA-N 398.454 4.235 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1 24391897 AANNAWIJTNYLCV-UHFFFAOYSA-N 388.515 4.443 0 40 GIAB O=C(Nn1cnc2ccccc21)c1nc(-c2ccc(F)cc2)n2c1CCCCC2 25091951 VUBSWJSDJUBLJH-UHFFFAOYSA-N 389.434 4.149 0 40 GIAB CCCCCC[C@H](C)NC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 26183714 TXAKIGOUNVKCNW-INIZCTEOSA-N 377.504 4.219 0 40 GIAB CCCn1c(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)nc2ccccc21 28234867 GCPOYZUCPZNLNB-UHFFFAOYSA-N 391.397 4.178 0 40 GIAB CCCCS(=O)(=O)Nc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1 28304098 OQCBCEYFQKBEKF-UHFFFAOYSA-N 375.425 4.085 0 40 GIAB Cc1ccc([C@H](NC(=O)CCc2nc(-c3ccco3)no2)c2ccccc2)cc1 29574644 LKTGYGJLNFXUCM-JOCHJYFZSA-N 387.439 4.476 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)CCc2ncc(-c3ccccc3)o2)c1 30272480 KXLARWPWPKILSF-HNNXBMFYSA-N 377.444 4.110 0 40 GIAB O=S(=O)(NCc1ccccc1COCc1ccccc1)c1cccc(F)c1 32441855 AATDJINVUOUXQV-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB COc1cc(/C=C/C(=O)N(C)Cc2ccco2)ccc1OCc1c(C)noc1C 32976345 OUQXLRRFLHURDB-CSKARUKUSA-N 396.443 4.144 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1 35310774 UHAJABOUVLWALW-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)s1 40074291 KPOHETWGJASKCJ-ACJLOTCBSA-N 376.497 4.136 0 40 GIAB CC(C)[C@@H](NC(=O)CCNC(=O)c1ccc(F)cc1Cl)c1ccccc1 40131633 SGVPCXCSNVMZKX-LJQANCHMSA-N 376.859 4.113 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 48369015 FWUHRLSVXKGWIA-GFCCVEGCSA-N 379.361 4.013 0 40 GIAB Cc1ccnn1-c1cc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)ncn1 49404345 GYEBJSSHUXBTSI-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB CCOc1ccccc1N1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1 57315432 DAXOVZMBUNSCIT-UHFFFAOYSA-N 395.547 4.278 0 40 GIAB Cc1ccc(-c2csc3ncnc(N(C)Cc4nnc5ccccn45)c23)cc1 58156669 GQVOMKFPFFRQFX-UHFFFAOYSA-N 386.484 4.346 0 40 GIAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2s1 59294624 UGZIYDZJHSWFGB-UHFFFAOYSA-N 398.513 4.080 0 40 GIAB C[C@@H](Nc1ncc(C(=O)N2CCCCC2)cc1Cl)c1ccc2c(c1)OCO2 60446154 YQWOUPJUSDWILG-CYBMUJFWSA-N 387.867 4.263 0 40 GIAB FC(F)(Cl)c1nnc2sc(-c3c[nH]nc3-c3ccc(Cl)cc3)nn12 61719406 ZEDTWSKQKVXLRT-UHFFFAOYSA-N 387.202 4.184 0 40 GIAB COC(=O)CCCNC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 62715571 ZCQSWDDDEFKVJI-JLHYYAGUSA-N 387.863 4.002 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1 63850980 KVIYSEJKXAXUMA-UHFFFAOYSA-N 396.468 4.262 0 40 GIAB O=C(CCc1ccc(Cl)s1)NC1CCN(Cc2ccc(F)c(F)c2)CC1 65515624 ISUGASPBLATGDA-UHFFFAOYSA-N 398.906 4.393 0 40 GIAB Cc1cc(Oc2ccc(C(=O)Nc3cccnc3)cc2)nc(-c2ccccn2)n1 68692740 DBJLLBVDJZBXDY-UHFFFAOYSA-N 383.411 4.287 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(I)c2)c1 70134486 FPSYDWOAOUWJOY-ZDUSSCGKSA-N 379.241 4.399 0 40 GIAB CCN(CC)Cc1nnc2sc([C@H](C)Oc3ccc4ccccc4c3)nn12 71260569 OYFYIELXIGCHRT-AWEZNQCLSA-N 381.505 4.321 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCn1cnc2sccc2c1=O 71844303 YYNHFJYCSDWMGO-HKUYNNGSSA-N 395.528 4.033 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607124 QMCUQMCFCSPONQ-KRWDZBQOSA-N 390.487 4.144 0 40 GIAB c1ccc(-c2cnc(SC[C@@H]3Cn4c(nnc4-c4cccnc4)S3)o2)cc1 95465693 QENUQTJFGZAIBP-HNNXBMFYSA-N 393.497 4.262 0 40 GIAB C[C@@H](C(=O)Nc1ccc2c(c1)ncn2C)c1ccc(C[C@@H]2CCCC2=O)cc1 95478172 FDIRUUNEIZHDEJ-QAPCUYQASA-N 375.472 4.227 0 40 GIAB Cc1nn(C)c(C)c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 95947133 ZKQHNDKIZQYYRH-UHFFFAOYSA-N 392.431 4.323 0 40 GIAB O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccccc1NC(=O)C(F)(F)F 96012312 LCZMWXCYZFAHSJ-CQSZACIVSA-N 398.381 4.293 0 40 GIAB CC(C)[C@H](NC(=O)c1n[nH]c2c1CCc1ccccc1-2)c1nc2ccccc2[nH]1 96223910 OYZVNFSVNVYDMH-IBGZPJMESA-N 385.471 4.179 0 40 GIAB O=C(Nc1cccc(O)c1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 98076975 QSNXXXLTOUCOHO-UHFFFAOYSA-N 399.800 4.315 0 40 GIAB CCc1noc(-c2ccc(CCNCc3c(C(C)C)nn(C)c3Cl)cc2)n1 105491497 KMLUCUDVRUFYJD-UHFFFAOYSA-N 387.915 4.142 0 40 GIAB CC(C)c1ccccc1OCC(=O)NCc1ccc(CN2CCCCC2)cc1 139008856 ANXDMMYGBCPDPB-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB O=C(Cn1cnc2ccccc21)N1CCS[C@@H](c2ccccc2Cl)CC1 206990991 RDIYKRONPWSUDY-LJQANCHMSA-N 385.920 4.397 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCCN(C)c3ccccc3)cc2)C1 219242942 JVGKDHQSODIWAZ-FQEVSTJZSA-N 379.548 4.175 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2cccc3ccccc23)cc1C 222538820 KFWXKNCZKHWOII-UHFFFAOYSA-N 383.513 4.376 0 40 GIAB CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 222728310 MHKBTBMRZFYGPB-MSOLQXFVSA-N 391.525 4.084 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)c1 224129649 RIOQQLUYPLXJOG-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224456936 UNTRCEQLNHILIL-FQEVSTJZSA-N 384.495 4.090 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225127450 LMXFFCBABPQSFG-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1 225496295 WQYLPXGJADOUKM-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB O=C1CC2(CCN(C(=O)Cc3ccccc3)CC2)Oc2cc3c(cc21)CCCC3 225825842 NQJIQWVAOROWLQ-UHFFFAOYSA-N 389.495 4.135 0 40 GIAB C[C@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)NCc1cc(F)cc(F)c1 253397013 FHLMUBBEHSFJPH-JTQLQIEISA-N 392.789 4.257 0 40 GIAB biogenic,in-vitro CC(C)(C)C(=O)N1CCC[C@@H]1c1ccnc(N2CC3(CCCCC3)OC2=O)c1 257260807 LELLNLVKAJHBSP-QGZVFWFLSA-N 385.508 4.451 0 40 GIAB CCOc1ccc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc1OC 260781616 UBCUKUCNNCZUGC-RYGJVYDSSA-N 383.517 4.468 0 40 GIAB Cc1cc(=O)n2nc(-c3cccc(Br)c3)c(-c3ccccc3)c2[nH]1 409065048 FWAGKXIECVGRNZ-UHFFFAOYSA-N 380.245 4.428 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c1 409095036 AZGKDMYDHHHZFP-UHFFFAOYSA-N 381.505 4.035 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(OC)c1 409136771 ZKMFNJMTIUEIRL-CPNJWEJPSA-N 383.469 4.373 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1Cl 409182199 JFOIHLRGGUSWQY-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 509418604 RNYYPRRDRIBDPJ-QIJZPMMNSA-N 384.483 4.052 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@](CO)(c2ccccc2)C1 513131002 AXMSVKKVXITDFS-QFIPXVFZSA-N 387.907 4.050 0 40 GIAB Cc1nc2ccccc2c(C)c1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O 540588379 KRZYRUIDVZITGX-LJQANCHMSA-N 393.874 4.040 0 40 GIAB O=C(NCc1cccc2ccsc12)NCC1CCN(c2ccncc2)CC1 651006469 IGAORUYXZOVXMZ-UHFFFAOYSA-N 380.517 4.012 0 40 GIAB Cc1nnc(CN(C)C(=O)N[C@@H]2CCC[C@H]2c2cccc(C(F)(F)F)c2)s1 664879336 LKHYSQSOQIYDJT-LSDHHAIUSA-N 398.454 4.343 0 40 GIAB CN(C)C(=O)c1cc(NC(=O)C2(Cc3cccc(F)c3)CCCCC2)ccn1 672908385 XQZDZBVFAUSGQA-UHFFFAOYSA-N 383.467 4.054 0 40 GIAB Cc1nc(COCc2cc3c(s2)CCN(C(=O)C2CC(F)(F)C2)C3)cs1 1565552317 QLXPZKIRBVUTCO-UHFFFAOYSA-N 398.500 4.160 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)cc1 1615121115 MMDWLDUPSSZMGM-XMMPIXPASA-N 396.506 4.427 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c1 1615159221 PCKNNRCVLPPHAF-VXKWHMMOSA-N 396.506 4.425 0 40 GIAB CCc1nc2c(nnn2-c2ccc(C)c(C)c2)c(=O)n1-c1cc(Cl)ccc1C 2087139491 DJUDKRMBDHHKDV-UHFFFAOYSA-N 393.878 4.107 0 40 GIAB CO[C@H]1C[C@@H]2CN(Cc3cccc(O)c3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21 2332242764 OSAOOOLKELNNKM-PLWWPAAYSA-N 391.515 4.148 0 40 GIAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C 878768 SJOIDNPGFCWULR-UHFFFAOYSA-N 397.544 4.271 0 40 GIAB CCOc1ccc(NC(=O)COc2ccc3c(C)c(CC)c(=O)oc3c2)cc1 917766 JCRSMPPXVLUTJG-UHFFFAOYSA-N 381.428 4.080 0 40 GIAB COc1ccc(Cl)cc1N1C(=O)C(Cl)=C(Nc2cccc(Cl)c2)C1=O 939163 QGLDRXKOPXHQAU-UHFFFAOYSA-N 397.645 4.438 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12 1242808 NCJOMNZKVHJAKC-CYBMUJFWSA-N 390.443 4.064 0 40 GIAB CCC[C@H]1C[C@@](C)(c2csc(NC(=O)c3ccc(OCC)cc3)n2)OC1=O 1430213 UCJFHUUHJUCDHK-XOBRGWDASA-N 388.489 4.373 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(Br)cc3)sc2c1 1508501 RZXJWUUQHAAWDQ-UHFFFAOYSA-N 390.262 4.270 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3cccc(C)c3)cc2oc1=O 2094353 RALOHTNHZHLEGQ-UHFFFAOYSA-N 380.440 4.485 0 40 GIAB biogenic COc1ccc([C@@H](O)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2373674 SZJVTTYBADAAQV-IDISGSTGSA-N 391.448 4.418 0 40 GIAB Oc1ccc(-c2nc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn3n2)cc1 2424649 JKEQGUFTGXVKAM-UHFFFAOYSA-N 397.225 4.143 0 40 GIAB CCOCCCNc1nc(SC)nc2sc3c(c12)C[C@@](C)(CC)OC3 2430815 CGCYBQDNOAWOMC-GOSISDBHSA-N 381.567 4.493 0 40 GIAB Cn1cccc1/C=C1/SC(=S)N(c2ccccc2Br)C1=O 2444129 ZZPJVRJCMDXKJB-UKTHLTGXSA-N 379.304 4.193 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1 2452491 QKMCHHTYQMNVIO-UHFFFAOYSA-N 385.514 4.177 0 40 GIAB COC[C@H](C)n1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O 3392080 AJOLSDVFKWPGIQ-INIZCTEOSA-N 396.512 4.359 0 40 GIAB CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1 4086442 UJEZRYHGJPYRHG-UHFFFAOYSA-N 375.925 4.242 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)o2)cc1 4161014 FQZUVRMRXLWSPK-UHFFFAOYSA-N 386.502 4.111 0 40 GIAB CCCCCOC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 4438604 XWMIYOPCAXBGGN-LLVKDONJSA-N 379.551 4.224 0 40 GIAB COc1cccc(C(=O)Nc2nc3c(Br)cccc3s2)c1OC 4479392 BFDMPXCAAVAZSB-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB Cc1cc(C)c2oc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(=O)c2c1 5350704 MWYTVZOELKSCGG-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB COc1ccccc1NC(=O)[C@@]1(c2cccs2)CC(=O)N1c1ccc(C)cc1 5452113 SUVUUSBYDDTPGP-QFIPXVFZSA-N 392.480 4.336 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1Cl 5795906 SBPOWVRFTVDZIB-QGZVFWFLSA-N 391.254 4.322 0 40 GIAB CC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 5989229 XWCMLXVYQDLZQW-VAWYXSNFSA-N 386.407 4.431 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(F)cc1 6171564 SMAWRHPNEQESPK-KRWDZBQOSA-N 395.883 4.074 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(SC(F)F)cc1 6651862 SIPCSQOYUYENEM-UHFFFAOYSA-N 392.456 4.313 0 40 GIAB CC(C)c1ccc(Cn2c(CCNC(=O)CC[C@@H](C)O)nc3ccccc32)cc1 6657747 HPHZGMAZVKAZRA-GOSISDBHSA-N 393.531 4.028 0 40 GIAB CCCc1nnc(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)O)[nH]1 7342303 BLLVBMCWETWLQX-PTNGSMBKSA-N 388.880 4.419 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1F 8156458 XJDVOOZPDWLBNH-LBPRGKRZSA-N 384.373 4.312 0 40 GIAB CCc1ccc2c(CC(=O)N(C)CC(=O)Nc3cc(C)ccc3C)coc2c1 8357781 ZCRDREZRXNZJIZ-UHFFFAOYSA-N 378.472 4.252 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 10737209 NDRSMVHDKFNIMJ-GFCCVEGCSA-N 392.286 4.235 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1F 12396823 WSQRKVJKRKJODY-UHFFFAOYSA-N 376.478 4.300 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3cc(-c4ccc(C)s4)[nH]n3)sc2c1 12544303 DSDWBQDZRVRNHM-UHFFFAOYSA-N 397.485 4.267 0 40 GIAB CCOCCCNC(=O)c1cn(-c2ccc(C)cc2)nc1-c1cccc(OC)c1 12867051 BSKDRMYXIDDFPF-UHFFFAOYSA-N 393.487 4.013 0 40 GIAB Cc1cc(NC(=O)CN[C@H](c2ccc(F)cc2)C(C)C)n(-c2ccccc2)n1 12874965 IXDIIVGGVQSRJY-QFIPXVFZSA-N 380.467 4.245 0 40 GIAB O=C(CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccccc1 13590092 KYWZSBNAILBGIZ-FOWTUZBSSA-N 386.860 4.405 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(I)cc2C)cc1C 13678224 LTCHDBUOVPTFQJ-UHFFFAOYSA-N 379.241 4.398 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3ncc(NC(=O)c4ccccc4)c(=O)n23)C1 14291524 HVTVYFBICVFFSJ-AWEZNQCLSA-N 381.501 4.159 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c1C 14854292 ANUPOUCHPQMNNZ-UHFFFAOYSA-N 378.831 4.015 0 40 GIAB Cc1cc(C)cc(-n2nnnc2SCc2nnc(-c3ccccc3Cl)o2)c1 15517838 WKWZKPCDZAFNJU-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB CCCCOc1ccc(NC(=O)COc2ccc(OC)cc2)c2cccnc12 15841088 NYLKFHKFEWAWKN-UHFFFAOYSA-N 380.444 4.440 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccc(C(C)(C)C)cc1 15859883 XWMHUGGOMJOXBC-HXUWFJFHSA-N 392.499 4.123 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(=O)n(Cc2ccc(F)cc2)c1 15882938 RJRDYGGOUYVFTQ-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 19331818 SXCKMNGSTPYTGS-CYBMUJFWSA-N 396.447 4.438 0 40 GIAB O=c1oc2ccc(Cl)cc2n1C1CCN(CC2=Cc3ccccc3OC2)CC1 19375131 YMVVEMDAVOQRTB-UHFFFAOYSA-N 396.874 4.361 0 40 GIAB CCOCc1cc(CN2CCC[C@](O)(c3ccc(F)cc3)CC2)ccc1OC 19531149 KFEBLTZSODWBGZ-HSZRJFAPSA-N 387.495 4.245 0 40 GIAB Cc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 19620080 HFHRLRDKAGIAMQ-UHFFFAOYSA-N 393.314 4.139 0 40 GIAB COc1ccc(OCCn2c(=N)n(CCc3ccccc3)c3ccccc32)cc1 19901269 KFAGDSNKQYNPHV-UHFFFAOYSA-N 387.483 4.253 0 40 GIAB COc1ccc(CNC(=O)c2c(C)c(C(=O)c3ccccc3)n3ccccc23)cc1 20031705 YBLAUWFKCXAAPC-UHFFFAOYSA-N 398.462 4.417 0 40 GIAB CCN1CCc2nc(NC(=O)CCc3ccc(-c4ccccc4F)o3)sc2C1 21296136 VCFICHYFBQQABW-UHFFFAOYSA-N 399.491 4.492 0 40 GIAB CCOc1ccccc1NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 22839926 TVGPUKVDHAMPMN-UHFFFAOYSA-N 386.249 4.490 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1cc(F)ccc1F)O[C@@H](C)C2 24985830 QQHKAHSIMUNCFI-NWDGAFQWSA-N 376.403 4.126 0 40 GIAB O=c1nc2n(c3ccccc13)[C@H](CSc1nc3ccccc3s1)CS2 27586423 UXFCQXYAEBLTMS-NSHDSACASA-N 383.523 4.445 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(C(C)C)cc2)N2CCCC2)cc1 27793063 JAXOTOSMOYKRPF-HSZRJFAPSA-N 380.532 4.451 0 40 GIAB CNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)on2)sc2c1CCCC2 27794732 XDJNJGVZGCYRJT-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB O=C(Nc1ccccc1)Nc1nn(Cc2ccccc2F)cc1Br 28579565 GEECIEUSVOMSJX-UHFFFAOYSA-N 389.228 4.477 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(F)cc1Br 32817533 CBLQAHRTEZLOBX-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB CC1CCC(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)CC1 32945352 DOESDZDYDUCTFR-ISXOHVOVSA-N 382.504 4.144 0 40 GIAB O=C(Nc1ccc(I)cc1)c1ccc2c(c1)CCCC2 39897730 VYMPORFDMQZCJZ-UHFFFAOYSA-N 377.225 4.422 0 40 GIAB O=C(NCCCOCc1ccco1)Nc1ccc2c(c1)OC1(CCCCC1)O2 40104327 OXSFGABAFBYJLD-UHFFFAOYSA-N 386.448 4.440 0 40 GIAB Cc1cc(N(C)C)ccc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 40111572 HXAYSTOULUARJX-UHFFFAOYSA-N 398.466 4.012 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2)cs1 40128158 SIQGCWXONQJXPN-UHFFFAOYSA-N 375.837 4.131 0 40 GIAB CCCCN(C(=O)CCNC(=O)c1ccc(F)cc1Cl)c1ccccc1 40129305 WGLYLRYYXAWICW-UHFFFAOYSA-N 376.859 4.432 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccncc2)CC1 40157250 GJDYKQZIOHRYQP-UHFFFAOYSA-N 392.330 4.102 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1 44851429 TVLHBXYYFMFJKS-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1C[C@@H]1CCCO1 52806764 AAIOYTKKVSKKCC-YVEFUNNKSA-N 394.443 4.481 0 40 GIAB Cc1nc(SCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)oc1C 53721004 MRDDUWXJQBZPHO-UHFFFAOYSA-N 375.881 4.103 0 40 GIAB COc1ccc(CN(Cc2cncn2Cc2ccccc2)C[C@@H]2CCCO2)cc1 57811321 NLLMYRKOOGQSLH-DEOSSOPVSA-N 391.515 4.121 0 40 GIAB CCc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)c(C)c3)nc2)cc1 62006679 BRBCDCGPVGSLKK-UHFFFAOYSA-N 394.496 4.346 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NC(C)(C)c1noc(C(C)(C)C)n1 63957278 ZCVJVMAIQREQPU-UHFFFAOYSA-N 384.505 4.464 0 40 GIAB C[C@@H](NC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 70134293 JEQGHFHKOMRYIS-SNVBAGLBSA-N 385.632 4.436 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccccc2N2CCc3ccccc32)s1 71998493 XOCIHNWAMQLLHA-UHFFFAOYSA-N 378.453 4.481 0 40 GIAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(C)Cc1ccc(Cl)nc1 72308167 JWPQQXVOYDZHHE-NSHDSACASA-N 387.789 4.093 0 40 GIAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(Cc3ccccc3)C2)c1 72358356 CEOBGZWEAMDOFQ-OAQYLSRUSA-N 386.499 4.482 0 40 GIAB Cc1noc(C2(NC(=O)Nc3ccccc3Br)CCCCC2)n1 77197374 LBJPOBBBKGBZCC-UHFFFAOYSA-N 379.258 4.122 0 40 GIAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@H]1CN1CCCC1 84335367 PRIXXNOUECMGSZ-HNNXBMFYSA-N 394.359 4.425 0 40 GIAB O=C(Nc1ccccc1O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 84506053 IJUSZGNBRXUQAJ-UHFFFAOYSA-N 388.349 4.121 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1cnn(-c2ccccc2Cl)c1 84514993 DWIKAKKOCHKZPX-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB Cc1cc(CNCc2cccc(N3CCOC3=O)c2)ccc1Oc1cccnc1 95958680 PCKINJNNQFQKSU-UHFFFAOYSA-N 389.455 4.429 0 40 GIAB O=C(Nc1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1 96080587 OLHPGDQMWKWTJM-MAUKXSAKSA-N 375.394 4.054 0 40 GIAB Cc1ccc(NC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 96120142 JSKLRJBTVDKWEU-GOSISDBHSA-N 392.908 4.037 0 40 GIAB C[C@@H](C(=O)N(c1nccs1)C1CCCCC1)N(C)Cc1cccc(F)c1 97001028 JHOCAHYTKDWZGA-HNNXBMFYSA-N 375.513 4.468 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C(=O)N2CCCC[C@H]21 97161424 PRHVDJBBTBYJBF-IBGZPJMESA-N 383.879 4.384 0 40 GIAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)NC(c1ccccc1)c1ccccc1 102163278 MTHHORIDUYEGIH-YYWHXJBOSA-N 377.484 4.262 0 40 GIAB Cc1nn2c(C(F)(F)F)ccnc2c1/C=C/C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 107480441 OVTOPZYBGDGXTR-UGKWFHPISA-N 392.425 4.011 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223181612 GZYUKBVHOGDUOQ-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1cccc2ccccc12 223539542 LLNGQRPBOCAQDF-OAQYLSRUSA-N 379.456 4.201 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223550365 LHHBHTOVHSNUTQ-SFHVURJKSA-N 384.545 4.031 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCCCN1CCc2ccccc2C1 224981728 NHQPPTLFSJUFBC-UHFFFAOYSA-N 384.523 4.461 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225556113 ZCERHIVKMDADDT-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c2cccnc12 225875914 FTOVPMVSKHOCAQ-UHFFFAOYSA-N 394.446 4.460 0 40 GIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4F)[C@@H]3C[C@H]21 257267728 MIODYUMGXJTTCY-DWIQEWEKSA-N 381.447 4.358 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257279156 OFFOLOIVRIXNOX-OAHLLOKOSA-N 376.884 4.050 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccc(-c3ccc(C(=O)O)cc3)n2)CC1 257285288 PGLNMWVDOBJITR-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB COc1ccc(-c2cnc3n2C[C@H]2CN(Cc4ccc(F)cc4)C[C@H]2C3)cc1 306136528 PVZCCAZHIHVDPR-RTBURBONSA-N 377.463 4.002 0 40 GIAB C[C@@H](CNC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 408707932 MRIDIMUDIMYUOE-ZFWWWQNUSA-N 391.298 4.266 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N(Cc1ccccc1)Cc1cc[nH]n1 518751295 NRUQVHKIZORFIW-QIJUGHKUSA-N 383.536 4.416 0 40 GIAB COc1ccc(NC(=O)N[C@H](CCSC)c2nc3ccccc3n2C)cc1 575443408 XGDBHWLAZALCRF-QGZVFWFLSA-N 384.505 4.198 0 40 GIAB Cc1ccc(CS(=O)(=O)Cc2ccc(-c3nc(-c4ccccc4)no3)o2)cc1 575616637 VCGZDQPULMWCDV-UHFFFAOYSA-N 394.452 4.420 0 40 GIAB CC(C)c1ccc(C2(O)CCC(Nc3ccc4c(c3)N(C(N)=O)CC4)CC2)cc1 585085814 UCGJJZVEOXFBPZ-UHFFFAOYSA-N 393.531 4.494 0 40 GIAB O=C(NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21)c1ccc2ccccc2c1 585111394 RWTJPGQIKCFLPH-QHCPKHFHSA-N 397.478 4.128 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N[C@H](C)c1ccc2c(c1)CCCO2 598579149 XEGQEMJDSBLKLC-OAHLLOKOSA-N 395.528 4.102 0 40 GIAB C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1Cc1ncccc1C(=O)O 659803941 PDLKXXNNBRYGLM-LJQANCHMSA-N 378.394 4.396 0 40 GIAB CCc1cccc(NC(=O)CNC(=O)c2cc3ccc(C(F)(F)F)cc3[nH]2)c1 1142666522 ORHPQKMPOIPIJW-UHFFFAOYSA-N 389.377 4.118 0 40 GIAB CCOc1ccccc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 780398 PQOUMJNOOISUMS-UHFFFAOYSA-N 386.879 4.230 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 806997 VQVFEDZMSFYEFW-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cccc(Cl)c2)NC(=S)N1 862558 KMNARWSROJFCFF-INIZCTEOSA-N 392.311 4.425 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2Br)c(OC)c1 1940532 QGCHMFQGMFRQSR-RMKNXTFCSA-N 376.250 4.427 0 40 GIAB COc1ccc(OC)c(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)c1 2120571 IMWGOOIYYAOFRZ-UHFFFAOYSA-N 393.439 4.046 0 40 GIAB biogenic CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)cccc1C 2340540 PTLMYHKYCAVJFJ-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C3=O 2414294 VEWBZBPPYLXPAF-UTKZUKDTSA-N 389.451 4.134 0 40 GIAB Clc1ccc(-c2nnn3c2nc(NC[C@H]2CCCO2)c2ccccc23)cc1 2688967 YGFVAGXEOVXZRL-OAHLLOKOSA-N 379.851 4.189 0 40 GIAB Fc1ccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)c(F)c1 2806572 OGACUAVKWBLVOF-UHFFFAOYSA-N 378.338 4.395 0 40 GIAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(F)cc1Cl 3317838 MQGXHRSRGZOYOH-UHFFFAOYSA-N 392.839 4.203 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 3569735 QLCFWWGXKMHUFF-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=c1[nH]c(CN2CCC(Cc3ccccc3)CC2)nc2sc3c(c12)CCCC3 3571908 YAQPTHGNWCEBNX-UHFFFAOYSA-N 393.556 4.318 0 40 GIAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)Nc1ccccc1 4164277 NCCUFVWNXNJREQ-UHFFFAOYSA-N 395.875 4.176 0 40 GIAB COCCSc1ccccc1C(=O)Nc1nnc(Cc2ccccc2)s1 4649113 GTWBQXHYLJRKIL-UHFFFAOYSA-N 385.514 4.120 0 40 GIAB CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)NCCOC)c2c1 4895548 WGLLQAONYHNFOY-UHFFFAOYSA-N 395.528 4.022 0 40 GIAB Cc1nc(C)c(C(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)s1 5040614 TUWXBKPEDAYTED-UHFFFAOYSA-N 382.485 4.266 0 40 GIAB CCN(CC)C(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1Cl 5247101 RZKMVTOUVBHLCK-LFIBNONCSA-N 381.259 4.226 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)c1 5270570 TZJOWBATQDNIBH-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)o2)cc1OC 5372360 VEBHEFKBBTXMHI-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB Cc1nc(Cc2nnc(SCC(=O)c3ccc4c(c3)CCCC4)o2)cs1 5832870 XXEPAWSMYJPIES-UHFFFAOYSA-N 385.514 4.279 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 6204845 GQGMHXAMFJWSIH-KRWDZBQOSA-N 388.533 4.331 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(Cl)ccc3C)n2)cc1 6301542 ZFMHWKIHJZHSFK-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(Br)cc2)[nH]n1 6909153 JXQODUPBHFJTJW-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB Cc1ccc([C@H](NS(=O)(=O)c2ccc(F)c(F)c2)c2cccs2)cc1 7702565 UXFWOFBHESLUKF-SFHVURJKSA-N 379.453 4.403 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1cc3c(C)nn(CC(C)C)c3s1)OCO2 7987639 CDWFPSASILVDPM-UHFFFAOYSA-N 399.472 4.246 0 40 GIAB COc1ccc([C@H](CNC(=O)CCC(=O)c2ccccc2)N2CCCCC2)cc1 7988343 XQOTVVRAJVLARH-QFIPXVFZSA-N 394.515 4.002 0 40 GIAB COc1cc(N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1 7990180 SITQWPBLXFSRKY-KRWDZBQOSA-N 390.483 4.410 0 40 GIAB Cc1nc(COc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cs1 8132054 TXXZKJTZXNPZLH-UHFFFAOYSA-N 391.496 4.484 0 40 GIAB CN(C)[C@H](CNC(=O)COc1cccc2ccccc12)c1ccccc1Cl 8345594 BCASWZRUFVQWJU-HXUWFJFHSA-N 382.891 4.291 0 40 GIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 8476275 WHNKRIFCWWKYKM-AWEZNQCLSA-N 395.484 4.335 0 40 GIAB CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 8845956 STZMEPSDAFCUPW-QFIPXVFZSA-N 396.446 4.496 0 40 GIAB O=C(Nc1ccncc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 9341298 BGXPMFNLBJSCFD-BXUZGUMPSA-N 393.394 4.252 0 40 GIAB CCOCCCNc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 9573549 ISEWXYSUPRLTKV-UHFFFAOYSA-N 388.475 4.398 0 40 GIAB COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 10213527 AJIWENHJCAXTFG-UHFFFAOYSA-N 376.464 4.276 0 40 GIAB CCn1c([C@H](CC(C)C)NC(=O)Cc2c[nH]c3ccccc23)nc2cccnc21 12114147 JLXSVDHKZXDWOG-FQEVSTJZSA-N 389.503 4.379 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3cc4ccccc4o3)no2)cc1OC 12638999 GBDXACQHXWCEBD-UHFFFAOYSA-N 378.384 4.035 0 40 GIAB O=S(=O)(c1ccccc1)N(CCOc1ccccc1Cl)c1nccs1 12764125 UDIHTSBADRMMAZ-UHFFFAOYSA-N 394.905 4.071 0 40 GIAB COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c(OC)c1 12795318 ZZCNCCGESPKGMC-QFIPXVFZSA-N 375.468 4.347 0 40 GIAB CCOc1cc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)ccc1OC 13102331 GKKJZEMPVMXERV-GXDHUFHOSA-N 382.847 4.402 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc2ccccc2c1 13109756 BGOUJACGWBNQQD-JTHBVZDNSA-N 392.524 4.145 0 40 GIAB O=C(c1ccccc1OCc1ccccc1)N1CCN(c2ccccc2F)CC1 13687113 VKELCARVVODYKR-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N(C)C)o1 15860396 FRGAMVLQMYDGRS-HXUWFJFHSA-N 393.487 4.155 0 40 GIAB CCOP(=O)(OCC)c1nc(Cc2ccccc2)oc1NCc1ccco1 16752540 LVCVBBALARISCC-UHFFFAOYSA-N 390.376 4.362 0 40 GIAB CN1/C(=C\[P@](=O)(c2ccccc2)N2CCOCC2)C(C)(C)c2ccccc21 18037719 KYLWRSFDQMVDMO-ZOOVNEQTSA-N 382.444 4.191 0 40 GIAB CCc1ccc(C(=O)N2CCC(c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 19522862 YYPSQSNUKVSSNK-UHFFFAOYSA-N 390.487 4.331 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 20037103 LJNGJCXPHLNJNY-JHMRYYBSSA-N 375.534 4.269 0 40 GIAB Fc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 20479084 KMXYCFWKWIOAFI-UHFFFAOYSA-N 397.475 4.000 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20482153 IRVNUBRTOUJPEI-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2s1 22255052 BOCDLFYWBSFNOQ-UHFFFAOYSA-N 392.502 4.067 0 40 GIAB COC(=O)c1cc(NC(=O)Cc2csc(-c3ccsc3)n2)c(F)cc1F 22889932 GOXMQTCDQSWKPR-UHFFFAOYSA-N 394.424 4.118 0 40 GIAB CC(C)c1ccc(OCCCC(=O)Nc2nnc([C@@H]3CCCO3)s2)cc1 28232747 QMIUETWUHPGQHC-INIZCTEOSA-N 375.494 4.311 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C)c2ccccc2n1 28235300 VMDXWYHMCNYITD-LLVKDONJSA-N 376.382 4.342 0 40 GIAB Cc1nc(-c2c(-c3ccc4c(c3O)OCCO4)ncnc2C(F)(F)F)cs1 28464924 DDDDMIIVIGESEO-UHFFFAOYSA-N 395.362 4.071 0 40 GIAB O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 28940602 WRARUQGOZVUXHH-HXUWFJFHSA-N 376.481 4.278 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)CCSCc1cn2ccccc2n1 30876647 OJYHWUMDCPQQSZ-UHFFFAOYSA-N 396.541 4.226 0 40 GIAB COC(=O)c1oc(Cn2c(COc3ccccc3)nc3ccccc32)cc1C 31607088 OFWLTVPVBVHPRV-UHFFFAOYSA-N 376.412 4.352 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(F)cc1Br)c1ccsc1 31986502 VBWGYOBCALMJFK-INIZCTEOSA-N 399.329 4.463 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(F)c2[nH]1)Nc1ccc(F)c(Cl)c1 33064189 XZNQGSVVVBEKTA-UHFFFAOYSA-N 394.830 4.332 0 40 GIAB COc1ccc(Cl)cc1/C=C1\SC(=N)N(c2ccc3c(c2)OCO3)C1=O 33699472 FVYBXGVALAGRPS-BDVOGXNHSA-N 388.832 4.133 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1 33739872 DQWDKUWJVCLIHK-UHFFFAOYSA-N 389.908 4.076 0 40 GIAB COc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(C)cc1 35290325 OVEGSTOOOHBNLL-SEJPIABJSA-N 378.516 4.319 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C 35316712 POILVRQHEZAFRX-JTQLQIEISA-N 381.329 4.137 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCN(C(=O)c2ccccc2)CC1 40103590 BICILNHOPGLQJU-UHFFFAOYSA-N 397.478 4.248 0 40 GIAB COc1ccc(Br)cc1[C@@H]1OC(c2ccc(C)cc2)=NN1C(C)=O 41097668 CYXKZFSONPZTKH-SFHVURJKSA-N 389.249 4.005 0 40 GIAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1OC 43549078 BKWLVEOSZFKDOE-UHFFFAOYSA-N 398.459 4.110 0 40 GIAB Cc1ccc(CC(=O)OCc2nc(-c3ccc(Br)cc3)no2)cc1 44836479 KBEFFZSWWMDSDI-UHFFFAOYSA-N 387.233 4.093 0 40 GIAB CCOC(=O)c1cc(NC(=O)CCCOc2ccc(OC)cc2)ccc1Cl 44845221 TYBOYQDMOFXEPW-UHFFFAOYSA-N 391.851 4.323 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3cccn3C)cs2)cc1OC(F)F 49729233 NMXBJQAXVFQWKI-UHFFFAOYSA-N 379.388 4.011 0 40 GIAB CCCn1c(S[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)n[nH]c1=O 53448745 CJJZYTZYRDSLKP-AWEZNQCLSA-N 382.489 4.087 0 40 GIAB O=C(NC1CCN(Cc2ccccn2)CC1)c1sccc1-c1ccccc1 53989968 HTJWMCBHCVBETK-UHFFFAOYSA-N 377.513 4.205 0 40 GIAB C[C@@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H](C)CN1Cc1ccco1 57731525 LQKWWUNENSOBGP-HUUCEWRRSA-N 399.878 4.323 0 40 GIAB CCN(CC)C(=O)C1(NC(=O)c2csc(-c3ccccc3)n2)CCCCC1 58023114 FWPPUPGPNDTYNH-UHFFFAOYSA-N 385.533 4.111 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2ccco2)[nH]c1=O)c1ccc(Cl)c(Cl)c1 58054448 HNLGSJMWHOFOCH-SNVBAGLBSA-N 377.227 4.433 0 40 GIAB Cc1noc(C)c1CC(=O)N(CCCN(C)C)Cc1ccc(Cl)c(Cl)c1 58180369 YBYCUUGVKICZPW-UHFFFAOYSA-N 398.334 4.121 0 40 GIAB O=C(CN1CCC[C@H]1c1cccc(Br)c1)N1CCc2ccccc2C1 58345572 BVLZDPGZMODXOO-FQEVSTJZSA-N 399.332 4.171 0 40 GIAB O=C(/C=C/c1ccccc1F)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 58414943 NXOBKSYFHNXVAS-PKNBQFBNSA-N 382.822 4.341 0 40 GIAB CCN1c2ccc(C(=O)Nc3ccccc3F)cc2-c2ccccc2S1(=O)=O 64762085 QJNHKJHUHNEIFO-UHFFFAOYSA-N 396.443 4.274 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc2c1CCN(C[C@H](O)c1ccccc1)C2 68860592 NMZYDGGPLPXSCA-QHCPKHFHSA-N 387.483 4.422 0 40 GIAB COc1ccc(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(Cl)c1 72309080 KIQOILOIRJAFKA-UHFFFAOYSA-N 384.907 4.405 0 40 GIAB CCc1ccc([C@@H](NC(=O)C(=O)Nc2ccnn2C2CCCC2)C(C)C)cc1 72309179 PJILJPSZMPLBJG-FQEVSTJZSA-N 382.508 4.013 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1NCc1ccccc1)N1CCSCC1 72328485 NIJHFCXMQHUAQH-UHFFFAOYSA-N 381.476 4.175 0 40 GIAB O=C(NCc1cc(F)cc(F)c1)c1cn[nH]c1-c1cccc(Br)c1 72329057 JPMGUIPXXLQWDX-UHFFFAOYSA-N 392.203 4.047 0 40 GIAB CC1=C(C)C[C@H](C(=O)N2CCC(c3ccc(Nc4cnccn4)cn3)CC2)CC1 72374366 RSMFCRKFMSOWHB-LJQANCHMSA-N 391.519 4.458 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2ccco2)ccc1OC(C)C 72405760 FIDBBHPRUQNCHP-MRXNPFEDSA-N 381.432 4.444 0 40 GIAB CCc1c(Cl)nc(-c2ccccc2)nc1NCCCOC[C@@H]1CCOC1 79016342 FVGACISIOCNNSG-HNNXBMFYSA-N 375.900 4.215 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)C(O)=Nc2cccnc2O3)c1 79488697 LRCLZOJZYJDWAO-UHFFFAOYSA-N 391.383 4.093 0 40 GIAB O=C1c2ccccc2NC2(CCN(c3ccc(F)cc3)CC2)N1CC(F)(F)F 95369280 HPNBYCVXKKJZHK-UHFFFAOYSA-N 393.384 4.252 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cn1)c1ccccc1Sc1ccccc1 95961433 VJPDQHQPKWQZIQ-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB CCCC(=O)N1CCC[C@@H]1C(=O)O[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 95987715 GXTDHRMLOMDASE-AUUYWEPGSA-N 388.895 4.013 0 40 GIAB Cc1cccc(NC(=O)c2ccc3ccc(N4CCN(CC5CC5)CC4)n3c2)c1 96062768 JJXCTNFKZDSHCE-UHFFFAOYSA-N 388.515 4.032 0 40 GIAB CCN(CC)C(=O)c1ccc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cc1 97010312 ITZDZCBFCYIIKR-UHFFFAOYSA-N 395.484 4.250 0 40 GIAB CCC[C@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2ON1c1ccccc1 102731065 CGVSMVAPPLMWHE-BHDDXSALSA-N 386.451 4.318 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 103041160 FRGNHGASDCLPTR-WLKXKRCBSA-N 377.440 4.130 0 40 GIAB CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913923 XEFQRGKUCOMYSC-BLFIMETGSA-N 388.548 4.399 0 40 GIAB biogenic,in-vitro CSC1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cc(C)c(Cl)cc1Cl 206764702 GCEQRLWMRDMDKI-FOSCPWQOSA-N 380.362 4.349 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(C)c(C)c3)n2)c1 219522295 UEJDHMSJHOPNDQ-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB COC(=O)c1cn(C(=O)COc2cccc(C(F)(F)F)c2)c2ccccc12 222655120 GYNVRFLBIUXKLY-UHFFFAOYSA-N 377.318 4.166 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1F 223223911 RXUGOJCYCLSJCI-UHFFFAOYSA-N 394.899 4.489 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 223269807 ARMLEPYRVQEEQF-NRFANRHFSA-N 396.531 4.096 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)cc1 224662150 MZNIUSQPETWABZ-GOSISDBHSA-N 384.495 4.009 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224769922 BCACPJBVTITXMO-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB CC(C)[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 225185305 ZDTQGVVEOHHMMS-KSFYIVLOSA-N 382.529 4.235 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 225718480 BZDHXFIPQMVZMQ-OAHLLOKOSA-N 390.505 4.159 0 40 GIAB CCCCOc1ccc(NC(=O)N[C@H](Cn2nccn2)c2ccccc2)cc1 238858206 KFCVSBGIDXWGAF-HXUWFJFHSA-N 379.464 4.020 0 40 GIAB COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1 243184134 JXXLLIJHLMMYFB-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB Cc1cc(C)c(OCC(=O)N2N=C3CCCCC[C@H]3[C@]2(O)C(F)(F)F)c(C)c1 408956990 SCHQVFMBJNMIOC-BEFAXECRSA-N 398.425 4.020 0 40 GIAB CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(C)(=O)=O 409123137 FHQKTNDXSPRBMN-UHFFFAOYSA-N 396.468 4.127 0 40 GIAB COc1ccc(C2(CNC(=O)c3ccc4c(c3)OCO4)CCCCC2)cc1OC 510607363 OMEZRYLAZDSJQN-UHFFFAOYSA-N 397.471 4.064 0 40 GIAB Cc1ccc(-c2nc(C(=O)N3CCO[C@H](c4nc(C)cs4)C3)cs2)c(C)c1 513149594 WXGZWTHCDDBHNR-KRWDZBQOSA-N 399.541 4.406 0 40 GIAB CCOc1ccc(C2(CNC(=O)c3cccc4c3ccn4C)CCOCC2)cc1 588850073 AMPCTNGGLPBHAV-UHFFFAOYSA-N 392.499 4.055 0 40 GIAB Cc1sc(C(C)(C)NC(=O)[C@@H]2CCc3nc[nH]c3C2)nc1-c1ccccc1F 615475769 XYFYLMSSXVYUAJ-CYBMUJFWSA-N 398.507 4.137 0 40 GIAB COc1ccc2c(c1)OC(C)(C)CN(C(=O)C[C@]13CCCC[C@H]1C3(F)F)C2 616386950 AVEJNZWFFSJQTR-YLJYHZDGSA-N 379.447 4.410 0 40 GIAB Cc1ccc(N(C(=O)C[C@H](n2cccn2)C(F)(F)F)C2CCCCC2)nc1 622798377 XTECQGCLNRNYLG-INIZCTEOSA-N 380.414 4.446 0 40 GIAB O=C(N1CCCc2cccnc21)C1(c2cccc(OC(F)(F)F)c2)CCC1 653968496 MSVAMDGJRKYAKB-UHFFFAOYSA-N 376.378 4.381 0 40 GIAB Cc1ccc(Br)cc1C(=O)N1CCC[C@H](COc2ccncc2)C1 1775970991 LNZCOXWBCOZSKZ-HNNXBMFYSA-N 389.293 4.084 0 40 GIAB CC1(C)C[C@@H]([C@H](CCNc2nc[nH]c3ncnc2-3)c2ccc(F)cc2)CCO1 2037844716 ZRWJQVUWKZMOGJ-DOTOQJQBSA-N 383.471 4.235 0 40 GIAB Cc1cccc([C@@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1 881934 AJDISCJAOFSJGQ-JTSKRJEESA-N 382.529 4.266 0 40 GIAB C[C@H](NC(=O)c1cc(N)cc(C(=O)N[C@@H](C)c2ccccc2)c1)c1ccccc1 992971 UHAGQHCNNYFFSX-IRXDYDNUSA-N 387.483 4.251 0 40 GIAB COc1ccc(S(=O)(=O)N(C2=NCCCS2)c2ccc(C)cc2C)cc1 1327929 XVFNDJVHLBAGRF-UHFFFAOYSA-N 390.530 4.000 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1 1927697 GXQLKRDYFIMVPB-UHFFFAOYSA-N 378.457 4.012 0 40 GIAB COc1ccccc1-c1nnc2sc(-c3ccc(Br)cc3)nn12 2337259 KTIUABDYNUEZQN-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB COc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1N 2415294 IUUZVEDPBQNISI-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(-c2cccs2)nc2ccccc12 3201780 RTMCCIWNJCXQPL-UHFFFAOYSA-N 386.436 4.385 0 40 GIAB O=C(COc1ncnc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 3245265 RYAMGYYQGHUUAG-UHFFFAOYSA-N 381.741 4.320 0 40 GIAB CCCCCC[C@@H](C)NC(=O)COCC(=O)Nc1cccc(Cl)c1Cl 4700316 XUASQXICHXKQBO-CYBMUJFWSA-N 389.323 4.424 0 40 GIAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C)n1 4814829 TZWIKEVTDKIFOA-SNVBAGLBSA-N 393.925 4.020 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCC3)NC12CC3CC(CC(C3)C1)C2 5212770 ORKSZKJLGIHKHI-UHFFFAOYSA-N 399.585 4.357 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(CCC(C)=O)cc1 5937496 PHWJGPNAXFFLNO-UHFFFAOYSA-N 375.852 4.196 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1Br 6316526 VGXJVQNDHMMTRH-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(F)c(F)c1F 6599925 VSARCCBSXNFLPP-UHFFFAOYSA-N 384.357 4.139 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 6660093 GOMOKXQPRLRRMI-UHFFFAOYSA-N 397.425 4.120 0 40 GIAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c1Cl 6788341 FYYROMACCODSBX-UHFFFAOYSA-N 399.225 4.180 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccccc2OCCOc2ccccc2)cc1 7657350 WVLIKTHHZJMLOY-UHFFFAOYSA-N 391.423 4.183 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)Nc3cccc(C(C)=O)c3)ccc2c1 7926545 SSGSDQUSZHZCJD-UHFFFAOYSA-N 376.456 4.122 0 40 GIAB CCOc1cc(C(=O)NCc2cccc(Cl)c2)cc(OCC)c1OCC 7969074 LBAFYUMXWFZNMB-UHFFFAOYSA-N 377.868 4.466 0 40 GIAB CCOc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1 8253960 XTKOCDOTGAFRIK-ZDUSSCGKSA-N 384.303 4.442 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)N[C@@H]2CCCc3ccccc32)no1 8855942 PTUJKTTXRUQBFJ-LJQANCHMSA-N 379.485 4.478 0 40 GIAB O=c1[nH]c(CSc2ccc3c(c2)OCCO3)nc2scc(-c3ccco3)c12 9583399 XOHCMQJAVXEXDN-UHFFFAOYSA-N 398.465 4.308 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)sc2c1 9913495 MPZYSPIBRCLHJJ-INIZCTEOSA-N 384.457 4.115 0 40 GIAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(OC)nc3)n2)cc1 11435037 HCQRYACFCSSAET-UHFFFAOYSA-N 396.472 4.205 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(OC)c(OC)c1 11694408 BYIDKGRUBOVQIC-UHFFFAOYSA-N 399.422 4.070 0 40 GIAB COc1ccc(C(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1C 12143809 KBDDBMVTEKFELL-IBGZPJMESA-N 391.471 4.207 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(Cn2cncn2)cc1 12390231 UAYDXTAALPRJPI-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB CSc1ccccc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O 12441147 ZZSIGSPPFBXCKH-UHFFFAOYSA-N 393.512 4.360 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3ccccn3)cccc2c1=O 12550520 YPCZWKIXCBIJOW-UHFFFAOYSA-N 384.435 4.136 0 40 GIAB CCOc1cc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)ccc1OC(F)F 12774247 MJHTZOKXBSPJPA-UHFFFAOYSA-N 390.390 4.265 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2Cl)c1 12864633 BJKPLIOKRMIXLT-NSHDSACASA-N 380.275 4.241 0 40 GIAB CCc1cccc(C)c1NC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 12984348 YQTHWZDXGBEYRW-UHFFFAOYSA-N 399.535 4.023 0 40 GIAB CCC[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1 12990437 HMNFQQKKLUFIBC-MRXNPFEDSA-N 395.528 4.064 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)c2ccc(OC)c(OC)c2)cc1 14085299 KFCZDGRAADBETG-YRNVUSSQSA-N 394.427 4.432 0 40 GIAB COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1Cl 16706331 WYJUKRVDOHPEJN-UHFFFAOYSA-N 382.243 4.345 0 40 GIAB O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccn1 18194492 VFVLWHDKTBYUNI-JFJDKTSWSA-N 380.447 4.325 0 40 GIAB Cc1cc(-c2cc(=O)n(CC(=O)c3ccc(Cl)cc3)nc2-c2ccco2)on1 19121137 ULKYZFLVUNWZEI-UHFFFAOYSA-N 395.802 4.003 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(C)ncc2-c2ccncc2C)cc1 19209552 XXEMPKMMKAIZOO-QFIPXVFZSA-N 386.499 4.370 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@H](C)O3)c(OC)c1 19498122 OTMGMGZQQUDIHG-HRAATJIYSA-N 395.499 4.324 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)CCc2ccccc2)c1C 19558130 SJHXKOFMIKUIBN-FQEVSTJZSA-N 392.503 4.378 0 40 GIAB COc1ccc2oc(C)c(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)c2c1 19581590 SXNDNJCGNOXAKP-HXUWFJFHSA-N 393.418 4.142 0 40 GIAB COc1ccc([C@@H](NC(=O)C2(c3cccc(F)c3)CCOCC2)C2CC2)cc1 19662027 BMVJOSCVRKNPPK-NRFANRHFSA-N 383.463 4.150 0 40 GIAB Cc1nn(C)cc1-c1cc(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)n[nH]1 19665415 PYCWRQPVMBPROL-UHFFFAOYSA-N 391.406 4.302 0 40 GIAB N=c1n(Cc2ccccc2)c2ccccc2n1C[C@H](O)c1ccc(Cl)cc1 19854810 DJSXOZMBBQCYGU-NRFANRHFSA-N 377.875 4.358 0 40 GIAB CCOc1cccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 20456237 JWOXCGIMXVNLSS-UHFFFAOYSA-N 383.469 4.356 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1 22876729 MRKOFUKGTKWGET-FCHUYYIVSA-N 381.472 4.230 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1c[nH]c(=S)n1-c1ccccc1 24045482 IGOUIWCMVBBXRS-UHFFFAOYSA-N 376.485 4.310 0 40 GIAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc2c3c(cccc13)CC2 24870547 PSQHGCQMEOQUBF-UHFFFAOYSA-N 378.859 4.350 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)CC3 25454637 LWTVJBAKEKKIAN-YLJYHZDGSA-N 380.488 4.078 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1)c1cccc(C(F)(F)F)c1 26684989 FTXOQSVKNPVSDM-ZFWWWQNUSA-N 394.393 4.028 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1cccc2ccccc12 27662720 QGOKSPVEZGDBLJ-JOCHJYFZSA-N 394.902 4.297 0 40 GIAB O=C(COc1ccccc1Br)Nc1ncc(Cl)cc1Cl 27935501 RQSAIOGDCBDWRH-UHFFFAOYSA-N 376.037 4.168 0 40 GIAB O=c1nc(SCc2ccc(F)cc2)c2c(n1CCc1ccccc1)CCC2 27994073 QLJVULGLGNFGEX-UHFFFAOYSA-N 380.488 4.406 0 40 GIAB Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccn(Cc2cccc3ccccc23)n1 28236541 OCBXRJODDVYEAQ-UHFFFAOYSA-N 399.376 4.089 0 40 GIAB CN(C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)C1CCCC1 30753723 LSKMBNFYGKMWNA-UHFFFAOYSA-N 392.908 4.155 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2ccc(F)cc2)[nH]n1 32610273 ICEALPYWVMWUDB-UHFFFAOYSA-N 395.825 4.366 0 40 GIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(O)c1 32911052 PGUHYPOZNQKYTO-FQEVSTJZSA-N 379.387 4.377 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)C2CCCC2)c1 33052298 QICASSXAZWJQNO-UHFFFAOYSA-N 377.893 4.238 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 35262666 VQCLFBRLTHMMTO-SJORKVTESA-N 399.922 4.326 0 40 GIAB CC[C@H](C)n1nc(C)c(-c2cc(-c3nn4c(C(C)C)nnc4s3)n[nH]2)c1C 36358176 KUQBPKXFXUKMPA-JTQLQIEISA-N 384.513 4.151 0 40 GIAB C[C@@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccccc2C1 36386198 UCECNUBNNQQYPN-AWEZNQCLSA-N 381.476 4.335 0 40 GIAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1cc(-c2ccccc2)no1 40088588 JTXCCPOKLKSEFP-UHFFFAOYSA-N 376.334 4.213 0 40 GIAB Cc1cccc(NC(=O)CNc2ccc(Cl)cc2C(=O)N2CCCC2)c1C 40135342 QZUKJEMROWODIG-UHFFFAOYSA-N 385.895 4.243 0 40 GIAB Cc1ccc(/C=C/c2ccnc3nc(N4CCc5ccccc5C4)[nH]c(=O)c23)cc1 40388516 YGQQSWSVBYWLCN-ZHACJKMWSA-N 394.478 4.360 0 40 GIAB COc1ccc(C)cc1Nc1c(C(=O)N2CCCC2)cnc2nc(C)ccc12 49004619 UVFAAYUTWYUTGQ-UHFFFAOYSA-N 376.460 4.235 0 40 GIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)C(F)(F)F 57316813 CASUCYMGEJKASI-UHFFFAOYSA-N 397.828 4.163 0 40 GIAB COC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)C1 57327352 HDDSCURGDXDCDI-MRXNPFEDSA-N 378.428 4.144 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cc(F)ccc3F)n2)cc1 57486826 PVXLMINVQYUQFF-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB CCNC(=O)Nc1cccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1 58155783 DLUAPLYRGXPZLU-UHFFFAOYSA-N 380.448 4.140 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1 59132851 DUXHJCLKTCQVMN-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(NCc1sccc1Br)c1cccn1Cc1ccccc1 60453667 NBTRNOMBVUSRJI-UHFFFAOYSA-N 375.291 4.290 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)Nc3cc(C(N)=O)ccc3C)o2)c(C)c1 63949903 XQLLEHIOLHIGQX-UHFFFAOYSA-N 378.428 4.135 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2cccc(C)c2)nc2cc(C)[nH]c2c1=O 67238850 WRTHBFZDQCFQRT-AWEZNQCLSA-N 384.505 4.043 0 40 GIAB COc1cccc(-c2cc3c(N4CCN(c5cccc(C)c5)CC4)nccn3n2)c1 67284867 SAWNDNQZARQQSW-UHFFFAOYSA-N 399.498 4.040 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1)N1CCCCC1 72348695 IAKWGUVSKLOYSJ-GOSISDBHSA-N 381.495 4.080 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H]2c2cncc(Oc3ccc(F)cc3)n2)cn1 72384107 WCWHSIURQUGXBT-LJQANCHMSA-N 378.407 4.089 0 40 GIAB NC(=O)c1cccc(CS(=O)(=O)[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 95350331 DSDQSAXDOOXTOQ-HXUWFJFHSA-N 399.899 4.143 0 40 GIAB Cc1nc(-c2cc3c(s2)CCN(C(=O)CC[C@H]2CC[C@@H](C)O2)C3)cs1 95459280 JJZFUYNBDXSMIH-IUODEOHRSA-N 376.547 4.412 0 40 GIAB COc1cccc(/C=C\C(=O)N[C@@H](c2ccc(OC)c(OC)c2)C(F)(F)F)c1 96130209 XZMZTBPBIWFXHG-KWEPMOPPSA-N 395.377 4.145 0 40 GIAB Fc1cccc(-c2ccc3nc(C4CCN(Cc5cccnc5)CC4)nn3c2)c1 96155760 VWMGOKMSJJIBTR-UHFFFAOYSA-N 387.462 4.310 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccccc1Cl 100744148 QLTXQCHGRKIVHF-OYUDYFSCSA-N 395.842 4.095 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219295533 LJPSMDJLBNXBQZ-KXBFYZLASA-N 383.488 4.444 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1 219583122 SCRLVLFDXFLQGG-IRXDYDNUSA-N 375.440 4.268 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCOc2ccc(Cl)cc2)c1 222732801 OBQFQXJBNWWEJU-AWEZNQCLSA-N 377.868 4.394 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222775721 MHWJOUNYLYIYOA-IBGZPJMESA-N 380.532 4.178 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223757113 XKWKVYBMJNSYEE-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1cccc(OC)c1 224456587 BXWAVNORUXGLES-OAQYLSRUSA-N 379.456 4.201 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3cc(C)ccc3C)s2)cc1 224613065 GQJCOHAPZNGKFF-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224693224 ZNQZSXLZVKYUFX-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(CC)cc1 225066027 KDKANWFSIRLHCE-HXUWFJFHSA-N 394.559 4.168 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225091158 RYOONHMZCBSCKQ-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=S)Nc3ccc(Cl)cc3)n2)cc1 225466358 VOQSRQDCRDWAJN-UHFFFAOYSA-N 388.880 4.227 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225473218 UKOBOTIIVIWPBP-QGZVFWFLSA-N 386.923 4.215 0 40 GIAB CCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C(=O)OCC 225829705 XMDXCLPJYYLCJU-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB CCCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)c(C)n1 225874308 FQZKRDIETBCAOM-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 226323162 VGYHUWGUDLJSMQ-QPJJXVBHSA-N 395.267 4.218 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CCN3C)CC1 257295950 RAPDYNHTPZMWJN-GNJRFXKQSA-N 384.564 4.061 0 40 GIAB COC(=O)c1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1 408809831 RXSLXUSTFBUIMR-UHFFFAOYSA-N 387.868 4.198 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3c(C)cccc3C)c(=S)o2)cc1 409160553 RGLUJBHMUUKFQL-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1ccc(CCNC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)cc1OC 524731571 CIADASUGTCFGAR-LJQANCHMSA-N 393.487 4.104 0 40 GIAB biogenic CCn1ccnc1[C@@H]1CCCCN1C(=O)NCCc1c[nH]c2cccc(C)c12 572315051 ITDDLELHJDZSNF-IBGZPJMESA-N 379.508 4.172 0 40 GIAB O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCC[C@H](C(F)(F)F)C1 653636310 ARYIGOFHOMACEX-ZDUSSCGKSA-N 377.362 4.466 0 40 GIAB CO[C@H](c1nc(-c2ccnc(Oc3ccccc3Cl)c2)no1)[C@H]1CCOC1 664764544 FRCXWJVWLMMCME-GUYCJALGSA-N 387.823 4.301 0 40 GIAB COc1ccccc1OCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 848368 QKBSLRHRNJKOTE-UHFFFAOYSA-N 388.876 4.413 0 40 GIAB COc1ccccc1N[C@H](NC(=O)c1cccs1)C(=O)c1ccc(C)cc1 913206 FIPVMYUROPSNHQ-HXUWFJFHSA-N 380.469 4.116 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccccc1 1065752 SVQTUVXRMSKXQK-HSZRJFAPSA-N 391.854 4.347 0 40 GIAB COc1ccc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)cc1 1329188 BYKASUMPRBRSLB-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB COC(=O)c1c(-c2ccccc2)[nH]c(-c2nccc3ccccc23)c1C(=O)OC 1718205 XPKNPKSBXWXKDU-UHFFFAOYSA-N 386.407 4.470 0 40 GIAB OCCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2 1889938 LUGXZXNRNCYXJQ-UHFFFAOYSA-N 379.323 4.303 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1 2474737 YRADGWZWPGLRDN-RDJZCZTQSA-N 392.425 4.478 0 40 GIAB COc1ccc(CN/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)cc1 2665143 LDXZNDKMRXFIJN-XQNSMLJCSA-N 398.462 4.321 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)c(C)c1)c1ccccc1 3217154 MRRABOPPGBGTKM-MRXNPFEDSA-N 390.277 4.433 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1c2c(nn1-c1ccccc1)CSC2 4077291 JETWKKNPKUEOLO-UHFFFAOYSA-N 385.876 4.290 0 40 GIAB Fc1ccc(Cn2nnc3c(SCc4ccccc4Cl)ncnc32)cc1 4166476 YUEDAFGYHNRJIG-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB COc1cc(Cl)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC 4498536 HYNWCWJDBCQIFQ-DHDCSXOGSA-N 394.924 4.090 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)c1 4573154 MGOZYWYAQHQMFQ-IBGZPJMESA-N 393.443 4.040 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccccc1 4816733 SIYDJYXFXWPLHN-UXHICEINSA-N 376.460 4.154 0 40 GIAB Cc1ccc(N2C(=O)C[C@]2(C(=O)Nc2ccc(Cl)cc2)c2ccccn2)cc1 5483823 SQUSFNXOFDQVAT-JOCHJYFZSA-N 391.858 4.314 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 5625738 UTQAWKRUTNWPHS-YOEHRIQHSA-N 388.943 4.091 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccccc2F)n1 6464242 YJGYVSDXIDTEIX-UHFFFAOYSA-N 392.843 4.004 0 40 GIAB COc1cc(OC)c2c(-c3ccccc3)cc(S[C@H]3CCOC3=O)nc2c1 7040264 SVDTWBACGIKQDK-SFHVURJKSA-N 381.453 4.327 0 40 GIAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O 7076935 VFWDSTMSFILXIO-HTMJNSLASA-N 397.500 4.324 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 7130018 LLTJIQHXPCDLFU-UHFFFAOYSA-N 394.471 4.018 0 40 GIAB CCc1nnc(S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)O)o1 7342658 GYXPSUXWEIPOKU-ATVHPVEESA-N 382.441 4.429 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)cs2)c1 7654465 FZJXXGUXXNUDJS-UHFFFAOYSA-N 384.457 4.323 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCc1ccc(Cl)cc1 7774665 FANOIBPQGDTZNL-UHFFFAOYSA-N 381.785 4.067 0 40 GIAB O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)s1 8016305 BDUCGMRNBJGSAT-UHFFFAOYSA-N 397.327 4.367 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1 8071842 RFXIJXNJUGSHSX-OALUTQOASA-N 393.512 4.227 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@H]1c1cccs1 8320254 WQTFSXTXGPVTFB-SFHVURJKSA-N 380.517 4.326 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)c(N)c(Cl)c3)CC2=O)cc1 8346175 MOAXNIITMMROPZ-LBPRGKRZSA-N 392.286 4.130 0 40 GIAB CCOc1ccccc1CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8394673 BHLUCSURACZZGI-UHFFFAOYSA-N 386.451 4.081 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)NC(c3ccccc3)c3ccccc3)cnc12 8748248 OTVMEJVAGRJUED-UHFFFAOYSA-N 397.478 4.001 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(OCCC(C)C)c(OC)c2)c1 8937615 FWGKYVGRLOTMTF-UHFFFAOYSA-N 385.460 4.467 0 40 GIAB O=C1S/C(=C/c2ccccn2)C(=O)N1Cc1cccc(Br)c1 9234204 UXECYCAKHFQVJJ-NTEUORMPSA-N 375.247 4.081 0 40 GIAB COc1ccccc1Cc1nnc(NC(=O)CCSc2ccccc2)s1 9614717 LBZLLOBHMZCTRE-UHFFFAOYSA-N 385.514 4.258 0 40 GIAB COc1ccc(OCCCC(=O)NCCSCc2ccccc2F)cc1 10282434 NTCVPTBMHCROFI-UHFFFAOYSA-N 377.481 4.043 0 40 GIAB C[C@@H](Sc1ccccc1Br)C(=O)NC(=O)Nc1ccccc1 11578018 HMKHSHCIJRBBQT-LLVKDONJSA-N 379.279 4.278 0 40 GIAB Cc1cc2oc(=O)cc(CSc3ncnc4c3cnn4C)c2cc1C(C)C 11680043 XSMYJYVTFOWDEO-UHFFFAOYSA-N 380.473 4.194 0 40 GIAB Cn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 11811507 AICSAIIVDPYGLI-KRWDZBQOSA-N 380.517 4.098 0 40 GIAB COc1ccccc1NC(=O)c1cc(=O)c(OCc2ccc(Cl)cc2)co1 11856692 KXYAJSYXSLKIPK-UHFFFAOYSA-N 385.803 4.133 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NC1(c2ccc3c(c2)OCO3)CCCC1 12155545 DJAHTHBOMFRCLC-UHFFFAOYSA-N 375.827 4.336 0 40 GIAB CN(C(=O)c1cccc(NC(=O)[C@H]2OCOc3ccccc32)c1)C1CCCCC1 12196415 FUNNCPKAAKAQCP-NRFANRHFSA-N 394.471 4.138 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCCC3)cc2)cc1 12559138 IWXYMUPLMSMSTK-INIZCTEOSA-N 380.492 4.074 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(-c2csc(C)n2)c1 12696872 JFBDJCHNZHAJHD-UHFFFAOYSA-N 396.468 4.347 0 40 GIAB O[C@H](COCCOc1ccc(Cl)cc1)CSc1nc2ccccc2s1 12774782 UOBFQKIDFLOXGR-CQSZACIVSA-N 395.933 4.498 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1sc(NC(=O)c2ccco2)cc1C 12789479 YMUMOMLCTROUEE-ZDUSSCGKSA-N 384.457 4.401 0 40 GIAB O=C(Nc1ccccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12798483 FEUJKJMEKIEGTE-AQTBWJFISA-N 391.818 4.223 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(N4CCCC4)nc3)o2)cc1 12894244 ZSAWMJJKXFRJMD-UHFFFAOYSA-N 375.428 4.397 0 40 GIAB COc1ccccc1NC(=O)CCSCc1cc(Cl)c2c(c1)OCCO2 12925375 MTLSOLZOHMGIMB-UHFFFAOYSA-N 393.892 4.382 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2cccc(Cl)c2)cc1OCC 13669744 DMYULOJYMKAWPC-CQSZACIVSA-N 397.924 4.318 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(N2CCOCC2)cc1 14396370 AEUHINWNWWNDIC-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1Br 15616757 UTQMJXWNUPGBDJ-UHFFFAOYSA-N 398.304 4.241 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3C)ccc2N1CC(C)C 15867690 DEYLOHRMRUELLD-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB C[C@@H](SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1nc2ccccc2[nH]1 16104488 ZYHNMKBQQZCXBF-SNVBAGLBSA-N 391.399 4.317 0 40 GIAB COP(=O)(OC)c1nc(Cc2ccccc2)oc1NCCc1ccccc1 16751766 QNJDRHFWRBPDRQ-UHFFFAOYSA-N 386.388 4.031 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)n1 19286832 FNKWIMCJQXUNBE-SFHVURJKSA-N 376.435 4.006 0 40 GIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCc2ccccc2C1 19499683 NTHLCYMDSUUVHZ-HXUWFJFHSA-N 379.483 4.105 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C(C)C)C1 19528353 NOHWZYWGYNUFCE-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(Cc2ccccn2)C1 19529165 MUUMQHHSCBMEPZ-SANMLTNESA-N 399.538 4.320 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C(C)C)CC1 19700188 PZMXCVKCLCUHJM-UHFFFAOYSA-N 396.506 4.046 0 40 GIAB Cc1nn(C(C)C)c(C)c1CN1CC[C@@H](c2cc(COc3ccccc3)[nH]n2)C1 19704375 ONJMTGZHJOOONH-LJQANCHMSA-N 393.535 4.372 0 40 GIAB COc1cccc(-c2cc(C(=O)NCCc3nc(C(C)(C)C)cs3)on2)c1 19718585 DHVPBKUAWRTATH-UHFFFAOYSA-N 385.489 4.077 0 40 GIAB Cc1sc2c(c1C)CN(CCCn1ccnc1)CN2C(=O)c1ccccc1 20193367 SMQOJAOCQGFLCP-UHFFFAOYSA-N 380.517 4.072 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc4ccccc34)cc2C[C@@H]1C 20449008 MDUYNVNDWRLXOQ-HNNXBMFYSA-N 394.496 4.193 0 40 GIAB CCOC(=O)N1CCC2(CC1)O[C@@]21c2ccc(Cl)cc2CCc2cccnc21 22061874 AHZBXSSTBLMSKB-JOCHJYFZSA-N 398.890 4.099 0 40 GIAB in-vitro O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cn2c3c(cccc3c1=O)CCC2 22235617 NWTRNGPMOOKQJT-UHFFFAOYSA-N 390.336 4.358 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 22386962 MWMJQNBPPLFADC-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Nc1cc(OC)c(OC)cc1C 22508010 WVOUQSDGNPKMFQ-GFCCVEGCSA-N 378.856 4.113 0 40 GIAB COc1ccc(C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1Cl 27580551 KSUXVIOCWKXGEQ-UHFFFAOYSA-N 387.823 4.438 0 40 GIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N(C)C)no2)cc1 28296151 GXAMKQUGPZILPI-LJQANCHMSA-N 397.475 4.002 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1ccc(N2CCCC2)nc1 30576602 PKRMTMPAKNDHEU-UHFFFAOYSA-N 378.501 4.290 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccc(F)cc4)cnn32)cc1 32097032 HJNRPGSCTSNDQL-GOSISDBHSA-N 394.406 4.259 0 40 GIAB O=C(NCc1ccc(Cn2cncn2)cc1)c1ccccc1CCc1ccccc1 32868918 FPNXFJNPCDVBOT-UHFFFAOYSA-N 396.494 4.042 0 40 GIAB CC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C(=O)OC(C)(C)C)=C(C)N1 33625134 GAYWXCUVUPUVGR-UHFFFAOYSA-N 375.465 4.198 0 40 GIAB CSc1ncccc1C(=O)NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 40074661 PRJCVZHXVTVCCQ-IUCAKERBSA-N 386.361 4.443 0 40 GIAB O=C(Nc1cccc(CNCc2c[nH]nc2-c2ccc(F)cc2)c1)C1CCC1 40091392 VQACVJUHKMKGPM-UHFFFAOYSA-N 378.451 4.244 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cccc(F)c3)C2)c1 40143425 ALMGDSGUHCTFAI-IEBWSBKVSA-N 382.479 4.172 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc(C)c(-n4cccc4)c3)c2)n1 40145474 ZEVXYAYIQFLWDR-UHFFFAOYSA-N 398.466 4.351 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 44906379 PEHHMIKDWBKWFE-IBGZPJMESA-N 388.914 4.440 0 40 GIAB O=C1CCc2cc(OCC(=O)N(Cc3ccccc3)c3ccccc3)ccc2N1 48353710 VCLVHNIHTAGNBT-UHFFFAOYSA-N 386.451 4.184 0 40 GIAB Cc1ccc(-n2nnc(C(=O)N[C@@H](C)CCc3ccccc3)c2C)cc1Cl 51317834 GHVXJYLZUZDZEC-HNNXBMFYSA-N 382.895 4.289 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc3ncccc23)cc1 52835936 FKCQYTNKWKZFLB-UHFFFAOYSA-N 375.457 4.103 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nn12 57316904 XNMXEKSAGLJGBT-UHFFFAOYSA-N 389.440 4.414 0 40 GIAB CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(C)ccc2C)=N1 57401592 FQIMYAZNLBEROF-UHFFFAOYSA-N 396.516 4.059 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)NC[C@H](O)c3cccc(Cl)c3)o2)cc1 58218472 HHDMLIPHPOAARY-SFHVURJKSA-N 384.863 4.086 0 40 GIAB Cc1ccc(Cc2sc(NC(=O)c3ccc([S@](C)=O)cc3)nc2C)cc1 58546885 AEYMVWLTFBWSJI-AREMUKBSSA-N 384.526 4.340 0 40 GIAB CC(C)c1cccc(NC(=O)NCc2cccc(NC(=O)[C@@H]3CCCO3)c2)c1 67560160 WIOWRVBLBIVJDW-FQEVSTJZSA-N 381.476 4.249 0 40 GIAB Cc1ccc(NC(=O)C[S@](=O)Cc2csc(-c3ccc(F)cc3)n2)cc1 71801140 AJZDMIFJGOAHES-SANMLTNESA-N 388.489 4.145 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 71844309 PSDHGSPEOSOGSS-LEWJYISDSA-N 394.515 4.317 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(Br)cc1 72227790 PTOCXHUOOLZTDU-UONOGXRCSA-N 386.076 4.171 0 40 GIAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(CC4CC4)C[C@H]23)c1 72330694 DVKXONUGPZNHMZ-WXFUMESZSA-N 390.527 4.035 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OCC 72331222 GIPOHSGXCJMXGQ-UHFFFAOYSA-N 382.504 4.063 0 40 GIAB Cc1nnc(N2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc12 72352343 KEUXNVQGIXUTBY-CQSZACIVSA-N 388.496 4.246 0 40 GIAB CN(C)c1ccc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1 80346485 PZPJSGMKNQBCDF-UHFFFAOYSA-N 379.533 4.387 0 40 GIAB CN(c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12)C1CCC1 83867979 JZYPYTKYDYOAFW-UHFFFAOYSA-N 394.544 4.179 0 40 GIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)OCCO2 84335393 BUTRCPPTKNATCB-UHFFFAOYSA-N 398.303 4.095 0 40 GIAB Cc1ccc(-c2ccsc2C(=O)NC2CCN([C@H]3CCCC[C@@H]3O)CC2)cc1 95427339 ZDSSODIEHMEESA-SFTDATJTSA-N 398.572 4.221 0 40 GIAB C[C@@H]1CN(C(=O)c2ccc3ccc(N(C)c4ccc(F)cc4)n3c2)C[C@@H](C)O1 96091369 QNURYWLWSHZCQU-HZPDHXFCSA-N 381.451 4.096 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4cccnc4)CC3)cc21 96267111 RVAZTACZMSGBJE-UHFFFAOYSA-N 397.482 4.050 0 40 GIAB Cc1cccc(NC(=O)N2CCO[C@@H](c3ncn4c(C5CC5)cccc34)C2)c1 96267331 WGOXDFIDCFPTHP-HXUWFJFHSA-N 376.460 4.126 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(Cl)cc4F)sc3nc12 96347311 DBGNTYJTIIYBIM-UHFFFAOYSA-N 387.823 4.262 0 40 GIAB Cc1cc(C)n(Cc2cccc(-c3noc([C@H](C)c4c(C)n[nH]c4C)n3)c2)n1 97164400 MPZPLVZJZKBVNG-CQSZACIVSA-N 376.464 4.090 0 40 GIAB O=C(NC1CCN(c2cc(-c3cccs3)n[nH]2)CC1)c1cccc(Cl)c1 98212874 PCHBCYQOJXVMDP-UHFFFAOYSA-N 386.908 4.190 0 40 GIAB O=C1C[C@@H](n2cnc3ccccc32)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 100144198 POJLYYDKTQZOOY-OAHLLOKOSA-N 393.752 4.213 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(C)c1)C2 100425905 LFDKMXCGONCEHI-VXKWHMMOSA-N 378.516 4.319 0 40 GIAB COc1ccc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2ccc4ncccc4c2)C3)cc1 100766768 OMUYKDLYCQMJGF-FGZHOGPDSA-N 388.511 4.363 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(C)=O 106701679 UCGKKTZHNUXTJH-ODLFYWEKSA-N 397.452 4.165 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 216426878 PFNNZAAZFJSMHR-SFHVURJKSA-N 387.476 4.238 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(CN3CCCC3=O)cc1)CC(C)(C)O2 219231577 ZVCCBHNIXOZMNZ-HXUWFJFHSA-N 392.499 4.150 0 40 GIAB O=C(c1cncc(Br)c1)N1CCS[C@@H](c2cccs2)CC1 219470091 BCJWSBLQNWYFLQ-CQSZACIVSA-N 383.336 4.226 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc(OC(C)C)c(OC)c1 219572571 OQPAXFMDHLHCEZ-KRWDZBQOSA-N 375.440 4.095 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 222968714 FABOHCYGPKCNSC-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1ccc(OC)cc1 223293128 PVLFMGBUEBANKC-QHCPKHFHSA-N 381.516 4.480 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2)c1 223936302 RMEOVNQUQOELQF-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1ccccc1CN1CCCCC1 224836781 BPPDSOMBSPDVSZ-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB COC(=O)c1cc(NC(=S)NCc2ccc(OC(C)C)cc2)ccc1Cl 225446946 GBWGDOMKEUGZCJ-UHFFFAOYSA-N 392.908 4.400 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 225493503 GXZFJFNLCYBCFW-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc3c(c1)OCO3)CC(C)(C)O2 225681997 KZKLBPGNVHDHNA-HNNXBMFYSA-N 386.473 4.013 0 40 GIAB O=c1oc2ccccc2cc1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 226306656 ZVLFZQIXPOVTPE-UHFFFAOYSA-N 395.411 4.400 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2cc(C)c3nc(NN)sc3c2)c(Cl)c1 226313594 SBXTYFCLECKUGW-UHFFFAOYSA-N 390.896 4.178 0 40 GIAB Cn1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)cc21 257198791 IGUKVIWLZAHKCK-NXYDZRKXSA-N 389.543 4.214 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)C3CCCCC3)CCO2)n1 257238399 HKUXPALOCBTLNT-HXUWFJFHSA-N 383.492 4.088 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257290283 QCGWQHUPKFLASB-LJQANCHMSA-N 397.862 4.056 0 40 GIAB COc1cc(Cl)c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1OC 260774920 OEGBNFGSZGMKFW-HWOJHCLVSA-N 389.908 4.342 0 40 GIAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)o1 409171913 DHXCIWUXTHMLIN-UHFFFAOYSA-N 383.787 4.208 0 40 GIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 409373679 YVMNWGCCEFORCI-BAMDZGJYSA-N 383.447 4.284 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)N1CCC(Oc2ccsc2)CC1 575621164 YOKBRGULKMHBRH-UHFFFAOYSA-N 386.502 4.342 0 40 GIAB CCN(C(=O)Cc1cnccc1C)[C@@H](c1cccnc1)c1ccc(F)c(C)c1 585102490 KVYRVWOJJZXVLV-HSZRJFAPSA-N 377.463 4.413 0 40 GIAB CC[C@@H](CNC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1)Oc1ccccc1F 1564243977 OUANOJRINHIMSW-DEYYWGMASA-N 388.405 4.357 0 40 GIAB O=C(C1CCN(Cc2csc(C3CCCC3)n2)CC1)N1CCC(F)(F)CC1 1889119391 IXXNOVCTQYPTGX-UHFFFAOYSA-N 397.535 4.270 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cn1 645185 JAKFTHPSZJYLQD-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)c1ccc(OC)cc1 907686 XZJCUUUIDLOEOB-UHFFFAOYSA-N 396.516 4.202 0 40 GIAB COC(=O)c1ccc(Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 956594 YJDWIYZIBMMFDQ-UHFFFAOYSA-N 390.464 4.268 0 40 GIAB CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 985942 ZGZDCHHOAYNSOQ-GFCCVEGCSA-N 396.541 4.332 0 40 GIAB COc1ccccc1C(=O)Oc1ccc(OC(=O)c2ccccc2OC)c(C)c1 1017139 KKUBKRHBLOQXLE-UHFFFAOYSA-N 392.407 4.451 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c1 1840106 QGUIYIKMVMCCEI-UHFFFAOYSA-N 389.477 4.351 0 40 GIAB Fc1ccc2[nH]c3c(N4CCN(C/C=C/c5ccccc5)CC4)ncnc3c2c1 2413986 QNDHJBCAGPAARF-QPJJXVBHSA-N 387.462 4.086 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1 3238951 HMKMHRVFMQVVLQ-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1 3357594 KHSHUHYOFFITPZ-NSHDSACASA-N 395.381 4.112 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2c(Cl)cccc2Cl)c1 3555429 GENCNSPBUCGRGD-UHFFFAOYSA-N 379.287 4.250 0 40 GIAB O=C(Nc1ccccc1C(=O)OCC(=O)c1ccc(Cl)s1)c1ccco1 3562855 CJHNXOPURDRATF-UHFFFAOYSA-N 389.816 4.287 0 40 GIAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)C[C@H](C)CC3)cc1 4071932 PTMBBNXCVHDXQX-CYBMUJFWSA-N 386.517 4.403 0 40 GIAB C[C@@H]1CC[C@@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)C1 4125039 ATXXWKBLLHUZCR-JXFSHQFZSA-N 396.413 4.397 0 40 GIAB O=C(COc1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 4273196 BBYVOZBYXHZILL-UHFFFAOYSA-N 393.443 4.443 0 40 GIAB CCOc1ccc(CC(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1 4315716 PGFFLTGEPDHLOI-UHFFFAOYSA-N 399.491 4.066 0 40 GIAB CCc1nc(NCCNC(=O)Nc2ccccc2)c2c3c(sc2n1)CCCC3 4848597 YVDCZOZIWVKASD-UHFFFAOYSA-N 395.532 4.366 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2Cl)cc1Br 5126658 YLTJEAANKABJCA-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1C[C@H]1CCCO1 5126981 RLPIQHHABCCALK-LOXVZWDBSA-N 399.531 4.226 0 40 GIAB COc1cccc(CNC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 5147367 UOEHYLQYMMEBNK-UHFFFAOYSA-N 395.459 4.069 0 40 GIAB CCCCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(S(N)(=O)=O)ccc21 6023401 BFOMYGXBHCZHHD-UHFFFAOYSA-N 397.422 4.170 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21 7616027 GUEFVOJICDXKGP-UHFFFAOYSA-N 387.414 4.150 0 40 GIAB Cc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)OCCO4)n2)cc1C 7670357 NTMJNEQZWGGMKS-UHFFFAOYSA-N 380.469 4.379 0 40 GIAB Cc1cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1Cl 7698932 IVNXKUHWKZMOGX-UHFFFAOYSA-N 386.206 4.002 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c(C)c1 7872130 ZQAXPBMQCIWRKB-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB C[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccccc1 8266171 XKMJIWZIZNOQFX-QGZVFWFLSA-N 394.496 4.003 0 40 GIAB O=S(=O)(c1ccc(-c2csc(-c3ccsc3)n2)cc1)N1CCCC1 8314882 KDMQEVGLJLGRIY-UHFFFAOYSA-N 376.528 4.323 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(N2CCCC2=O)cc1 8343940 UMYQRVBJTQUTLG-UHFFFAOYSA-N 377.469 4.118 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)O)cc1 8592365 FRZFQXZAMFFTCQ-UHFFFAOYSA-N 387.482 4.247 0 40 GIAB CCN1C(=O)CCc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 9827706 JKJPRAIJUYXRHG-UHFFFAOYSA-N 393.270 4.310 0 40 GIAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 9827871 WKUOMMPZBYMDEI-UHFFFAOYSA-N 390.395 4.071 0 40 GIAB O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 9870311 VVBYVJMEPGGKEO-AWEZNQCLSA-N 396.251 4.116 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(I)cc1 10542394 GKWJKSNZFGLMDA-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB O=C1O[C@@H](C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)Cc2ccccc21 10917676 NYQWBFWKILQZHD-LLVKDONJSA-N 393.251 4.323 0 40 GIAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)c2ccccn2)cc1 11914834 GFLJJEJSXIZQGE-UHFFFAOYSA-N 382.847 4.356 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nc1C 11916137 JPLRYIHZOAGBJV-UHFFFAOYSA-N 391.836 4.189 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccc(OC)c(Cl)c3)n2)cc1 12062971 OMBSIWXKQAVXGX-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NCC2CC2)CCOCC1 12231543 AZFSDFJAFRUAIB-UHFFFAOYSA-N 397.490 4.367 0 40 GIAB O=C(NCCCCOc1ccc(F)cc1)c1cc(F)ccc1Br 12392918 VBVOEKVUEIFRRB-UHFFFAOYSA-N 384.220 4.316 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2C)CC1 12521671 NGACUWJBHVFQGT-UHFFFAOYSA-N 380.467 4.010 0 40 GIAB C[C@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 12522296 IVVXJFJMXWHEAW-KRWDZBQOSA-N 380.488 4.135 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCC3)nnc2-c2ccc(Cl)cc2)cc1 12537985 NKTQPEDTCSCEBW-UHFFFAOYSA-N 398.919 4.221 0 40 GIAB COCc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)oc2ccccc12 12804551 NUOATLSADNUNJA-UHFFFAOYSA-N 384.520 4.498 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccnn1Cc1ccccc1Br 12824840 IPFVJRLYIVJDBA-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB Cc1sc(NC(=O)c2cccc(N3CCCC3=O)c2)nc1-c1ccccc1 12868152 ARJDIPQTEBVPQS-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1 12996636 DKMURLALNOUACZ-UHFFFAOYSA-N 399.579 4.172 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccccc2)s1 13944162 STCGJQJQYQPSSO-UHFFFAOYSA-N 392.440 4.333 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14116786 XKNFFMKHUXDQKN-MRXNPFEDSA-N 388.261 4.198 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCCc2ccccc2)c(Br)c1 14649483 QXSBXGPVTWYHBT-UHFFFAOYSA-N 390.321 4.484 0 40 GIAB O=C1c2ccccc2C(=O)N1CCCCN1CCC(Cc2ccccc2)CC1 14672800 AFPPFQLETSBRKQ-UHFFFAOYSA-N 376.500 4.018 0 40 GIAB COc1cc(NC(=O)c2sc(C)nc2-c2ccccc2)cc(OC)c1OC 15603403 VOXDAGJYRNBBCT-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB CCCNC(=O)c1cc([C@@H]2CCCN(Cc3cccc4ccccc34)C2)no1 19503703 XYGILKPYSUWMKS-LJQANCHMSA-N 377.488 4.347 0 40 GIAB CN(CCc1ccccc1)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCO1 19740133 ZSHNLVDLZICJBY-DEOSSOPVSA-N 390.483 4.134 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1 20141759 ADKUIMYLMQFZJS-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB COc1cccc(CN(C)C(=O)Cc2csc(-c3ccsc3)n2)c1OC 21708070 CQOXGNUDEUANPW-UHFFFAOYSA-N 388.514 4.090 0 40 GIAB CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CCO3)[C@H]21 21985599 PCRLJXQATRCBPW-SOWWUCBVSA-N 376.537 4.423 0 40 GIAB O=C(Nc1ccccc1-c1cccs1)c1ccc(Cn2ccccc2=O)o1 24031246 SATROFOPGAPWGW-UHFFFAOYSA-N 376.437 4.470 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)CSCc2cc(C(=O)OC)c(C)o2)cc1 24068671 DBWBKIBWGUPOMF-CYBMUJFWSA-N 375.490 4.048 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1cccs1)N1CCCCC1 27580732 MJIIBLQHNSXJMV-QGZVFWFLSA-N 378.925 4.124 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)c2cccc(C(N)=O)c2)c2cccs2)cc1 28506006 HQLCNBMECSNMNG-FQEVSTJZSA-N 378.497 4.490 0 40 GIAB COC(=O)C[C@@H](NC(=O)N[C@H](C)c1ccccc1F)c1ccccc1Cl 29330130 QPXNBLHCCDNXAF-SJKOYZFVSA-N 378.831 4.144 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C 30849194 OMJRQMZMJATRMS-QFIPXVFZSA-N 381.497 4.380 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2cccc(CN3CCCC3)c2)c1 32462283 ORGPUZDKFHEQHI-UHFFFAOYSA-N 380.532 4.409 0 40 GIAB Cc1nc(CSCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cs1 32883581 QKBXRTUUZLMVNK-UHFFFAOYSA-N 395.937 4.104 0 40 GIAB CCCc1nc2ccccc2c(C(=O)OCC(=O)NC2CCCCC2)c1CC 32910250 NQZHHHSYDOVZCR-UHFFFAOYSA-N 382.504 4.355 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)c2ccccc12 35685432 KKJHGAJBWBMYOO-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB CC(C)CC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 39742136 UCQQSPBTALMZBC-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB COc1cc(NC(=O)NCc2nc3ccccc3s2)c(OC)cc1Cl 40103652 LMMSVYIGZOQGHX-UHFFFAOYSA-N 377.853 4.289 0 40 GIAB Cc1sc(NC(=O)COCC2CC2)nc1-c1ccc(Br)cc1 40129588 GKBWROVRNJDUTG-UHFFFAOYSA-N 381.295 4.246 0 40 GIAB O=C(CCOc1ccc(F)cc1Cl)Nc1ccc(N2CCCC2=O)cc1 40141333 PVBIMYJQHFNQEC-UHFFFAOYSA-N 376.815 4.014 0 40 GIAB O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc2c(O)[nH]c(=S)nc2c1 51418803 NHIBRIJPCKRJPC-UHFFFAOYSA-N 385.876 4.461 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cnc(Sc3nccn3C)c(Cl)c2)c1 58183915 MYAJOTSTPSVBQV-UHFFFAOYSA-N 386.864 4.075 0 40 GIAB CC(C)c1nc(CSc2nc(-c3ccccc3Br)n[nH]2)no1 64652715 HLLWGALPIGPLRI-UHFFFAOYSA-N 380.271 4.033 0 40 GIAB Cc1ccc(-n2nc(-c3nc(-c4ccncc4)no3)c3ccccc3c2=O)cc1C 64950043 BZCRKXQPCYLIQI-UHFFFAOYSA-N 395.422 4.115 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1(c2ccccc2)CCOCC1 72265157 OCLLDDNRWLOHBD-UHFFFAOYSA-N 395.890 4.272 0 40 GIAB COc1ccc(OC)c(CNC[C@@](C)(O)C(c2ccccc2)c2ccccc2)c1 72289923 CAYMXCRAFXFJRN-RUZDIDTESA-N 391.511 4.377 0 40 GIAB CCn1c(CN)nnc1Sc1ncnc2scc(-c3ccc(C)c(C)c3)c12 72312234 FKFLWCRUVPBPEB-UHFFFAOYSA-N 396.545 4.196 0 40 GIAB CCc1ncc(CN2CCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cn1 72354927 HAWHEOWQMZIXKE-SFHVURJKSA-N 394.910 4.069 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CC[C@@]2(O)CCCC[C@H]2C1 72403666 WRSHZXRNROUPBB-YWZLYKJASA-N 390.936 4.160 0 40 GIAB CC(C)(C)c1csc(CCNC(=O)CCc2ncc(-c3ccccc3)o2)n1 79501362 LMAHSNQGKZOTRD-UHFFFAOYSA-N 383.517 4.387 0 40 GIAB CC[C@@H](NC(=O)Nc1nnc(C(C)(C)C)s1)c1nc(-c2ccccc2)c[nH]1 95460901 QYBGTCJMBHOJCL-CYBMUJFWSA-N 384.509 4.499 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 95482406 KVALBHYZBLISAI-IBGZPJMESA-N 393.487 4.478 0 40 GIAB Fc1ccc(C2=C[C@H](c3ccc(OCc4ccccc4)cc3)n3nnnc3N2)cc1 101090819 VFSWDPCNXXZWAG-JOCHJYFZSA-N 399.429 4.447 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@H]1C2 102624469 BTUCOQAOMFLIKK-PCPGVINSSA-N 388.596 4.432 0 40 GIAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc1 106781421 ZHADPIDBYXZSFQ-BOPFTXTBSA-N 389.860 4.469 0 40 GIAB Cc1cc2ncc(CCCNC(=O)c3ccc(-c4cccs4)cc3)cn2n1 206822260 GZNWASTXPIMQPL-UHFFFAOYSA-N 376.485 4.129 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2cccc3ccccc23)cc1OC 219044088 FCHVIEMGKQQRRV-KRWDZBQOSA-N 393.483 4.373 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1 224311190 IKHWTPLYVCBZRD-SFHVURJKSA-N 389.517 4.365 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1C 224599524 WGCPWVZFXLPDAM-RTWAWAEBSA-N 392.528 4.403 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225052454 XFTOHKNGULJWTG-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1N1CCCC1=O 225207909 BZWQPUFLLISCMM-KRWDZBQOSA-N 392.499 4.407 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccnc(-c2cccs2)c1 225650863 AEKXAJYSUDFMIY-UHFFFAOYSA-N 392.459 4.280 0 40 GIAB C[C@@H](NC(=S)Nc1nc(N2CCCC2)cc(C(F)(F)F)n1)c1ccccc1 225963360 UOHYPNHPBHOXPT-GFCCVEGCSA-N 395.454 4.143 0 40 GIAB Cc1noc([C@H]2CN(C(=O)c3ccc(-n4cccc4)cc3)C[C@H]2c2ccccc2)n1 253408519 YBBBPAVYGQRSCX-VXKWHMMOSA-N 398.466 4.192 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1cc2c(cc1O)-c1ccccc1S2(=O)=O 255190773 ZISSDCYZFTZGJX-UHFFFAOYSA-N 399.855 4.420 0 40 GIAB N=C(O)[C@@H]1CC[C@H](C(=O)N[C@H]2CCCCC[C@H]2c2ccccc2C(F)(F)F)O1 332910061 QOIKDOPVZJFEQT-QSPRXWTASA-N 398.425 4.321 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1 408545001 WTRNPVMOQJAKNJ-UHFFFAOYSA-N 380.311 4.204 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(F)cc1 409108055 UTGLEKGVFOGRDU-UHFFFAOYSA-N 394.834 4.238 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1O 409411547 IXYKSFFKSAROCQ-UHFFFAOYSA-N 396.516 4.327 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2cccs2)s1)c1ccccc1Cl 585148280 VZERPNQFDTUSMZ-GFCCVEGCSA-N 399.946 4.142 0 40 GIAB CCN1CCN(c2nccc(-c3cc4c(cc3C)[C@H](C)CC(C)(C)N4)n2)CC1 618256856 MVAGJWMYDLLSQE-QGZVFWFLSA-N 379.552 4.292 0 40 GIAB C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1snnc1C1CC1 661065804 GQGBRBCRJSWNEH-HZMBPMFUSA-N 397.422 4.037 0 40 GIAB CCc1ccc(-c2nnc([C@H](CC)c3ccc(F)cc3)o2)cc1S(C)(=O)=O 1615544959 CMZFKCALDOQECZ-QGZVFWFLSA-N 388.464 4.384 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 976229 YSZUNLIWOHEKBL-UHFFFAOYSA-N 386.908 4.099 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCC(C)CC4)o3)cc2c1C 1223310 ZPAKMNJXUPTIIC-UHFFFAOYSA-N 384.505 4.185 0 40 GIAB COc1cccc(NC(=S)N2CCC(n3cnc4cc(F)ccc43)CC2)c1 1371033 XUVPNJXLZDDRSR-UHFFFAOYSA-N 384.480 4.218 0 40 GIAB CC[C@H](c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 1664584 SCZBGHIZLUMOQC-HXUWFJFHSA-N 383.923 4.220 0 40 GIAB Cc1sc2ncnc(SCCCCN3C(=O)c4ccccc4C3=O)c2c1C 2083469 MFPPWARAWPWWOL-UHFFFAOYSA-N 397.525 4.477 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC 2664039 ISHFCLFRCOONAQ-MRXNPFEDSA-N 399.560 4.431 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 3015934 CRWCWHDHJBEYMX-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3279424 FFUUBOSYDFLVFR-UHFFFAOYSA-N 386.757 4.166 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccc2C)c1 3651378 SWUYRLZJUGMWDO-FQEVSTJZSA-N 398.418 4.255 0 40 GIAB CCCc1oc2ccc(NS(=O)(=O)c3cccs3)cc2c1C(=O)OCC 4148291 BVWLTIOOEFITMA-UHFFFAOYSA-N 393.486 4.424 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1cccs1 4516599 UPJZQNNMDGOHSB-HZSPNIEDSA-N 378.567 4.060 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 4723433 HQCMZPSKQKKDKT-QGZVFWFLSA-N 399.376 4.225 0 40 GIAB CCCN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C 4795166 RAIVHZFMGXXBPA-GOSISDBHSA-N 382.464 4.367 0 40 GIAB Cc1cccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c1C 4921968 QKDGZQWUJXCRTK-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cccn(Cc2ccccc2Cl)c1=O 5269941 NQDNQWAPEPDSGG-UHFFFAOYSA-N 395.871 4.412 0 40 GIAB CCN(CC)CCn1nc(/C=C/c2ccc(OC)cc2)nc1-c1ccccc1O 5274461 DYSKOSYWIVECIS-NTCAYCPXSA-N 392.503 4.172 0 40 GIAB Brc1ccc2c(c1)C(c1cccnc1)=NNC(c1cccs1)=N2 5448527 FQAMLOZRIYPJBS-UHFFFAOYSA-N 383.274 4.340 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc(NC3CCCCC3)s2)c1 6078972 PUCFNDWRPKIFCX-UHFFFAOYSA-N 393.534 4.275 0 40 GIAB COc1cc(/C=C2\N=C(c3ccc(C(F)(F)F)cc3)OC2=O)cc(OC)c1 6581092 YMYCCEZBRIBEMO-SXGWCWSVSA-N 377.318 4.067 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccccc2)cc1 6679258 FTXOXDNKTQEHJO-AUUYWEPGSA-N 379.485 4.353 0 40 GIAB COc1cc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)ccc1OC(C)=O 6857096 PSIXSWDXHJSVLX-QGMBQPNBSA-N 395.455 4.133 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1cccc2ccccc12 7405788 YRJWWGBCNCDXMY-UHFFFAOYSA-N 396.874 4.141 0 40 GIAB O=C(O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1 7884757 CCSXRJNSQWCTRT-OAQYLSRUSA-N 392.386 4.060 0 40 GIAB O=C(c1ccc(-n2cccn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8071901 BRPGKDGLLQTHFR-FQEVSTJZSA-N 389.455 4.011 0 40 GIAB CN(CC(=O)N[C@H]1CCCc2ccccc21)Cc1ccccc1N1CCCCC1 8161909 ARCITDFMNHDZSL-QHCPKHFHSA-N 391.559 4.303 0 40 GIAB Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)o2)cc1 8579984 GDRODLFQVMCOQC-UHFFFAOYSA-N 379.441 4.091 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)c1cccc(N2CCCC2=O)c1 9219140 YUJIYARJRNBKOG-UHFFFAOYSA-N 399.446 4.306 0 40 GIAB c1csc(Cc2nnc(SC[C@@H]3COc4ccccc4O3)n2C2CC2)c1 9951566 ZCWPZXCHVNENIB-AWEZNQCLSA-N 385.514 4.197 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1ccc2c(c1)OC(F)(F)O2 9955516 XKGOIJNRGNSFNU-UHFFFAOYSA-N 390.317 4.374 0 40 GIAB CCOc1ccccc1CCCNS(=O)(=O)c1cc(Cl)ccc1Cl 10111009 FTODIXKZRAIGFG-UHFFFAOYSA-N 388.316 4.303 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1occc1COc1ccccc1 10276533 QGMFMSJBGSCWML-UHFFFAOYSA-N 387.439 4.033 0 40 GIAB CCOc1ccc2nc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)[nH]c2c1 10732555 YMOYOVKWTPFNBZ-OLZOCXBDSA-N 387.480 4.459 0 40 GIAB O=C(NCc1cc2ccccc2s1)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 11661198 QYBOUDUZVDTKEX-KRWDZBQOSA-N 396.487 4.095 0 40 GIAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(Cn2nnc3ccccc32)cc1 11986494 OURHMOLXVXTLTD-UHFFFAOYSA-N 389.484 4.067 0 40 GIAB Cc1ccsc1CN(Cc1c[nH]nc1-c1ccc(Cl)cc1)C[C@@H](C)O 12116723 XTJCWRKROHBKBG-CQSZACIVSA-N 375.925 4.483 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)Nc2cccc(-c3csnn3)c2)[nH]n1 12147384 GHUCWHPDRWIOSA-UHFFFAOYSA-N 391.456 4.246 0 40 GIAB COc1cc(C(C)=O)ccc1Oc1ccc2nnc(-c3ccccc3Cl)n2n1 12390603 MYJNSAMHOUFWCM-UHFFFAOYSA-N 394.818 4.448 0 40 GIAB COc1cc(C)c(NC(=O)/C=C/c2cc(C)n(-c3cc(C)on3)c2C)cc1OC 12801021 CJRKLDXBCOFJIF-BQYQJAHWSA-N 395.459 4.368 0 40 GIAB C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@](=O)CCOc1ccc(F)cc1 12860012 XKLISPFBONRZNV-RXAIFQJESA-N 391.508 4.278 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCN(Cc2ccc(F)cc2)CC1 12944928 QPKZHMMEJWSOJN-UHFFFAOYSA-N 385.870 4.309 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)c1C 13017380 JVXRMYURODOFPT-QGZVFWFLSA-N 399.516 4.038 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1cccs1 15859709 VQEILFIYONUJQW-HNNXBMFYSA-N 375.881 4.089 0 40 GIAB Cc1ccc(OCc2nc3ccccc3n2C[C@H](O)COc2ccccc2)cc1 15860763 CNUHIZDABRXCGH-IBGZPJMESA-N 388.467 4.364 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1COc2ccccc2C1 16961623 LIWHFXSPRJFXDV-CQSZACIVSA-N 375.453 4.481 0 40 GIAB Cc1cccc(-c2csc(NC(=O)CCCC(=O)O)c2C(=O)OC(C)C)c1 17079491 PPEVVMNARUWNPW-UHFFFAOYSA-N 389.473 4.482 0 40 GIAB CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccco3)CC2)n1 19084755 JSHDXHROOIWYDZ-UHFFFAOYSA-N 390.487 4.449 0 40 GIAB C[C@@H](CCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C)N1CCCC1 19455580 YOESDUGDVDPCJE-ITAIVJFTSA-N 397.607 4.120 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC)C1 19501190 VAQJVLQUDJSWEC-DEOSSOPVSA-N 378.516 4.051 0 40 GIAB CCc1noc(CC)c1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 19521342 LWPFRVBOUMROSI-UHFFFAOYSA-N 387.461 4.192 0 40 GIAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)CN3CCOCC3)c3ccccc32)cc1 19708599 WMOIOHFBUXNJFL-VWLOTQADSA-N 392.543 4.149 0 40 GIAB Cc1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796616 KFNZVNYCNLRBSP-SNVBAGLBSA-N 397.431 4.229 0 40 GIAB Cn1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c2ccccc21 22234171 WRVJTWJBBXXKDW-UHFFFAOYSA-N 380.753 4.463 0 40 GIAB Cc1ccc([C@@](O)(CCNc2ncnc3sc(C)c(C)c23)C(F)(F)F)o1 22406346 HVRANWVSLKVEBV-INIZCTEOSA-N 385.411 4.462 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2csc(Cc3ccc(OC)c(OC)c3)n2)c1C 23624856 XGJGLRZQNXGLLR-UHFFFAOYSA-N 386.473 4.150 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1 24755632 LFRIKTUZICKMEE-JLHYYAGUSA-N 381.419 4.074 0 40 GIAB CCCc1ccc(C(=O)CCC(=O)Nc2cccc(Cn3ccnc3)c2)cc1 25170062 YJELIXMOUIHBCK-UHFFFAOYSA-N 375.472 4.486 0 40 GIAB O=C(c1nc(Cl)ccc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1 27998099 XARMWPWDUWZRNH-UHFFFAOYSA-N 375.259 4.285 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1c(F)cccc1F 28228899 WVRXRTFHGNEFDN-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)c2occc2COc2ccccc2)c1 31310443 AZMLOSCWAYCJCK-HNNXBMFYSA-N 378.428 4.308 0 40 GIAB Cc1ccc(CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)cc1 33287233 DXKRVKMESIXXEX-UHFFFAOYSA-N 377.513 4.341 0 40 GIAB CC[C@H](C(=O)O)N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S 35648733 VCBXBURSGYHKAN-VUUNSECVSA-N 376.286 4.058 0 40 GIAB C[C@@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)C1 36741238 MVOVWXSJTIPYQX-HXOBKFHXSA-N 396.506 4.184 0 40 GIAB O=C(CCSc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 39536275 KTJVGZMOWZCVLF-UHFFFAOYSA-N 380.469 4.331 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCC[C@@H]1c1ccncc1 40043108 XXRNNEPMHOZVQK-GOSISDBHSA-N 383.398 4.311 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 40097094 MQYJJRQYXWLPDP-UHFFFAOYSA-N 384.354 4.137 0 40 GIAB CN1C(=O)c2ccc(C(=O)N[C@H](CCc3ccccc3)c3ccccc3)cc2C1=O 40145897 QHMAYUVKKOOEFG-JOCHJYFZSA-N 398.462 4.016 0 40 GIAB CN1CCN(C(=O)c2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)CC1 41127563 BSHCRZLCKJESCX-UHFFFAOYSA-N 390.270 4.189 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccccc2C)cc1 44086757 LLASCHIDKLDCLC-UHFFFAOYSA-N 395.528 4.473 0 40 GIAB Cc1cc(N)cc(C)c1NC(=O)C(C)(C)Oc1ccc(Br)cc1 45890449 AATSHHRXNUUDHV-UHFFFAOYSA-N 377.282 4.444 0 40 GIAB C[C@@H](NC(=O)c1cc(-c2cccc(Cl)c2)on1)c1ccc2c(c1)CCC(=O)N2 53802039 KFNVRWOGMNQDBC-GFCCVEGCSA-N 395.846 4.371 0 40 GIAB O=C(Nc1ccc(CCN2CCOCC2)cc1)N[C@@H]1CCc2cc(Cl)ccc21 56726922 DVRHWQLJJAKAJC-OAQYLSRUSA-N 399.922 4.024 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)Nc1ccccc1N1CCCCC1 57858264 DIUHESYTRNBRMP-UHFFFAOYSA-N 389.503 4.243 0 40 GIAB CCCc1ccc([C@@H](NC(=O)CNC(=O)c2ccoc2C)c2cccs2)cc1 58016790 PQWARMLZDPOSNL-OAQYLSRUSA-N 396.512 4.238 0 40 GIAB Cc1ccsc1C(=O)Nc1ccnn1Cc1cccc(Br)c1 58032959 UETXDSNAEWDDTF-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB CCCN1CCN(C(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccccc2)CC1 58137637 QVMWTGFEQCQTMP-UHFFFAOYSA-N 388.515 4.016 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CC[C@@H](c2ccccc2)C1 69873521 ZBCXYZWMEIHNOF-OAQYLSRUSA-N 388.515 4.307 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)s2)ccn1 71281330 NGSMRDLFVWVZCD-UHFFFAOYSA-N 395.484 4.490 0 40 GIAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc2c(c1)OCCO2 72229938 FNDGUCVFLGWWPN-OAQYLSRUSA-N 395.842 4.445 0 40 GIAB CCSCC[C@@H](C)N(C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1 72305343 ZXIWPXZEYZBKOR-CYBMUJFWSA-N 377.381 4.415 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N[C@H](C)c1cc(C)sc1C 79069468 IWUZAGFJVKYSFW-LLVKDONJSA-N 385.938 4.303 0 40 GIAB Cc1ccc2cc(C(=O)NC3CCN(Cc4ccc(F)c(F)c4)CC3)[nH]c2c1 84209979 BNNPDDOKLSFHHO-UHFFFAOYSA-N 383.442 4.149 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 96052632 PEYCUHDHWAMSMY-FQEVSTJZSA-N 377.532 4.017 0 40 GIAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053504 VOFYJOWDOPTSLX-LJQANCHMSA-N 396.531 4.343 0 40 GIAB O=C(CCSc1ccccc1)NCCn1nc(C(F)(F)F)cc1C1CC1 96103741 DZWKBXKDUPVLMB-UHFFFAOYSA-N 383.439 4.078 0 40 GIAB O=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)Nc1nc2c(s1)CCCCC2 97230155 OGSYOIAEHFPBQF-CQSZACIVSA-N 383.876 4.060 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4cccs4)C3=C(O)C2)cc1 102680064 YILWLMWYZAVINE-DJJJIMSYSA-N 378.457 4.413 0 40 GIAB CN(C)[C@H](C(=O)NC1(CN2CCCCC2)CCCCC1)c1ccc(Cl)cc1 141548772 LLVQIYBWAQBXMM-FQEVSTJZSA-N 391.987 4.248 0 40 GIAB CCOc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 216474021 VJAMPGDCCACFTO-UHFFFAOYSA-N 383.469 4.356 0 40 GIAB O=C(OCc1ccc(Br)cc1)c1snnc1-c1ccc(F)cc1 223842987 LWYYMKRBAPALOZ-UHFFFAOYSA-N 393.237 4.464 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2cccc(N3CCCC3=O)c2)c1 225171081 WIGKCWSEIAHSKM-SFHVURJKSA-N 394.515 4.329 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225188017 VWIDGGHWOJIKCI-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCN2CCCC[C@@H]2CC)c(C)c1 225582951 NIFJEFNTIXAGHB-SFHVURJKSA-N 391.581 4.113 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1)C1CC1 225724268 LGMVHJPGLDJGPJ-FDDCHVKYSA-N 388.552 4.474 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NN[C@H]2C1 228978166 ICVQIIZUUFETOB-WCQYABFASA-N 378.316 4.405 0 40 GIAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CC[C@@H]4CCCC[C@H]4C3)ccc21 248182969 ZVLDYBPIXGANQJ-AVCGJXAMSA-N 384.564 4.167 0 40 GIAB CN(C)c1nc([C@@H]2CCCCN2C(=O)c2nccc3ccccc23)cn2cccc12 257245461 IPPXKGLGFSJHLC-FQEVSTJZSA-N 399.498 4.316 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]2O[C@H]3c4cccc(O)c4OC(C)(C)[C@@H]3C[C@H]21 257262091 LJZWTICHDDLKLO-AHCXZYCDSA-N 389.492 4.409 0 40 GIAB CC1(C)[C@H](NC(=O)c2cccnc2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257307633 SZPDVSIYXBZEIK-LMEXZFPPSA-N 376.500 4.394 0 40 GIAB CN1CCCC[C@@H]2N(C(=O)c3cc(-c4ccccc4Cl)no3)CCC[C@@]21C 257327574 XBWXGKJYVRMXBW-FPOVZHCZSA-N 387.911 4.474 0 40 GIAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)C(C)C)ccc3O)nc2c1 408628003 PGKBOYYQHFNSOS-UHFFFAOYSA-N 383.473 4.232 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 408736417 BXFYPAAAWZXBLG-LJQANCHMSA-N 384.501 4.460 0 40 GIAB COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccccc1C 408923790 KCGZIZQIHHHKGI-SXGWCWSVSA-N 388.876 4.375 0 40 GIAB O=C(NCC1(c2ccccc2Cl)CCOCC1)c1cccc2cccnc12 518491135 ACWNTXLFEWFTSK-UHFFFAOYSA-N 380.875 4.366 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)CCCc1cn(C)c3ccccc13)CC2 524730939 CXFQXFYAVAGZND-HXUWFJFHSA-N 392.499 4.322 0 40 GIAB biogenic O=C(Nc1nnc(-c2c(Cl)cccc2Cl)s1)[C@@H]1CCCN1C1CC1 530031172 BECMYXUJEWDZQF-LBPRGKRZSA-N 383.304 4.077 0 40 GIAB CCn1nc(C)c(CNC(=O)NC2(c3ccc(F)cc3F)CCCC2)c1C 536354173 JTBLDBOKLKQHIF-UHFFFAOYSA-N 376.451 4.067 0 40 GIAB CCOc1ccccc1NC(=O)NCCn1nc(C)c(-c2cccs2)c1C 575612604 IJPXBKWZHIIZCR-UHFFFAOYSA-N 384.505 4.449 0 40 GIAB Cn1ncc2c(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)cccc21 585091749 IMONGJHUBJLDSY-UHFFFAOYSA-N 399.450 4.114 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc2NC1=O 642164739 VBVKMOCBBFUAEN-ZDUSSCGKSA-N 389.455 4.409 0 40 GIAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(C(=O)O)s1 685939366 DIDRLMVZQMQIIX-LBPRGKRZSA-N 394.452 4.441 0 40 GIAB CN(CC1CCN(c2nnc(C3CC3)s2)CC1)c1cc(C(F)(F)F)ccn1 1888875624 XCAJNMBRHBSSGZ-UHFFFAOYSA-N 397.470 4.182 0 40 GIAB COc1ccc(-n2c(C)nnc2S[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1 872593 WKGVHFOTMGFBJK-AWEZNQCLSA-N 382.489 4.012 0 40 GIAB COc1cc(Cl)c(C)cc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O 1776998 KTWSCOUQYVRIAF-UHFFFAOYSA-N 377.227 4.093 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)Cc2ccc(OCC)c(OCC)c2)cc1 1795164 BCVBHSRRLZYKFP-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 1918989 ANANCIKEYPFRNT-UHFFFAOYSA-N 389.451 4.399 0 40 GIAB O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1 2073023 JKORGSCWKYPVOR-GOEBONIOSA-N 382.268 4.334 0 40 GIAB CC(C)OC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2293564 VITQTQNWZYMBQK-UHFFFAOYSA-N 394.862 4.434 0 40 GIAB C[C@H](OC(C)(C)C)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 2389498 LBVPBNDGSCZOTB-BTYIYWSLSA-N 383.488 4.090 0 40 GIAB COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502964 HRXGDPMGRJFSSD-NRFANRHFSA-N 380.469 4.010 0 40 GIAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4cccc(Cl)c4)C3=O)ccc2c1 2629795 VVSSGHICYUVOGL-JOCHJYFZSA-N 394.858 4.469 0 40 GIAB COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CSC2 3008318 DDENXANEEVEHIL-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1 3234897 OFCQSVKGSXJRAB-UHFFFAOYSA-N 382.514 4.272 0 40 GIAB O=C1[C@@H](Oc2ccccc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 3656410 WQILJZCNZMJOEZ-UXHICEINSA-N 379.437 4.008 0 40 GIAB COc1ccccc1C(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1 4120425 PXYPKCIBFVPUIU-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB COc1ccc(NC[C@H](O)COc2ccc(OCc3ccccc3)cc2)cc1 4139827 JXDOZDSEEVLXST-FQEVSTJZSA-N 379.456 4.126 0 40 GIAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1 4273641 MUJNZMSYIUKLMA-QMMMGPOBSA-N 381.379 4.108 0 40 GIAB COC(=O)[C@H](OP(=O)(OCCC(C)C)OCCC(C)C)C(F)(F)F 4277122 IIRNAJFYLMYZSO-LBPRGKRZSA-N 378.324 4.340 0 40 GIAB COc1ccc(Cc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1OC 4511676 XTVIHCVBNKRLHM-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB COC(=O)[C@H](C)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1 4586198 UKKXIYHOURZRNL-LBPRGKRZSA-N 394.379 4.155 0 40 GIAB biogenic COc1ccccc1NC(=O)NC1(C(=O)N2C[C@H](C)C[C@@H](C)C2)CCCCC1 4981979 KOUBUACVEKPXEJ-IAGOWNOFSA-N 387.524 4.024 0 40 GIAB Cc1ccccc1-c1nnc2n1N=C(c1cccc(Br)c1)CS2 5120285 QANZGNFVZLQUGH-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)NC1CC1 5366236 DSTSLVKBCKPBAU-BKEDOTJMSA-N 399.560 4.153 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc2ccccc2c(=O)[nH]1 6028991 ZPPFPHAKNUPOTI-NSHDSACASA-N 389.440 4.308 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 6146679 FBFNJZQPYAIIHC-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB CC[C@@H](C)NCc1cc(Br)c(OCc2cccnc2)c(OC)c1 6870707 LYKZEHKIQVKFHR-CYBMUJFWSA-N 379.298 4.320 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)N[C@@H](c1ccc(F)cc1)c1cccs1 7290265 YRSWWCSLBGAQEO-INIZCTEOSA-N 389.477 4.146 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)Nc2cccc(N3CCCC3=O)c2)s1 7491965 VOBOBRSHOHETTI-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB C[C@@H](CC(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1 7735448 KJMJGHLAVRERKL-INIZCTEOSA-N 395.455 4.404 0 40 GIAB Cc1nn2c(nc(N3CCN(c4ccccc4F)CC3)c3ccccc32)c1Cl 7736626 JEVFFCVWAUSUHB-UHFFFAOYSA-N 395.869 4.310 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)COc3ccc(C(C)C)cc3)n2)c1 7759603 CYSNSLSIWCMDDF-UHFFFAOYSA-N 379.460 4.206 0 40 GIAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(NC(C)=O)cc3)c2cc1Cl 7980869 CUVYBQMBHIDNPP-UHFFFAOYSA-N 399.830 4.324 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1 8071846 RFXIJXNJUGSHSX-MOPGFXCFSA-N 393.512 4.227 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(N3CCCC3=O)c2)cc1 8280154 LWIFVUMHIJZNQU-NRFANRHFSA-N 378.472 4.189 0 40 GIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@H](C)C1CC1 8327861 IFXXTAOBNADLNB-MRXNPFEDSA-N 375.472 4.135 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)c1 8654852 XMKOZBGJADGKBX-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB CCn1c(SCCCOc2ccccc2C(=O)O)nnc1-c1ccccc1 8731799 HHMYKMZMZQGYPF-UHFFFAOYSA-N 383.473 4.224 0 40 GIAB CCCc1cc(-c2n[nH]c(C)c2-c2ccc(C(=O)OCC)o2)c(O)cc1OC 8771696 XGOZAMLJVPPQKL-UHFFFAOYSA-N 384.432 4.489 0 40 GIAB biogenic CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 9062540 YBZGYIIFVXRKFP-UHFFFAOYSA-N 393.531 4.067 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3cccnc3)c3ccccc3C)c(=O)[nH]c2c1 9427842 HVGCAVPGFSNWGU-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(CN2CCCCC2)cc1 9691616 PJVCWZYPVZYGEF-UHFFFAOYSA-N 393.531 4.000 0 40 GIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 9859215 WHHBFURWKBCJAO-AWEZNQCLSA-N 386.498 4.040 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccccc1N1CCCCC1 10237479 JITGKSCZUOCEIB-UHFFFAOYSA-N 386.879 4.283 0 40 GIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc(C)c1C)S(C)(=O)=O 10338688 WTFNCTZPUJJLHZ-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 10969559 NHYWEMBKAOUHCR-STQMWFEESA-N 397.949 4.102 0 40 GIAB CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)CCc2ccccc2)n1 11057589 GXUHLHWKKCCIQM-UHFFFAOYSA-N 383.448 4.479 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1cc2ccccc2oc1=O 11613698 FQQZTPQBKRKAHB-UHFFFAOYSA-N 383.306 4.083 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccccc4F)c3)cn2n1 11693465 RWOXNAFUVAUYKF-UHFFFAOYSA-N 376.391 4.105 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1nccs1 11835061 PIPGSBCZUVPISH-UHFFFAOYSA-N 392.893 4.077 0 40 GIAB Cc1cc2c(o1)CCc1sc(N(C)C(=O)c3cc(C(C)(C)C)nn3C)nc1-2 12145104 IREGMOIRAMLXHT-UHFFFAOYSA-N 384.505 4.118 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2sc(SCC(N)=O)nc2-c2ccccc2)c1 12442840 SGLUDJVBLMWBOI-UHFFFAOYSA-N 397.525 4.257 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cn(Cc2ccccc2)c2ccccc12 12556321 WKJSAQWFPKYIEI-UHFFFAOYSA-N 382.423 4.112 0 40 GIAB Cc1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1C 12631278 BDWPQDHILLPSPC-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)N[C@H](c1ccc(Cl)cc1)C1CC1 12849535 CKEISWBPCUPPOY-QFIPXVFZSA-N 382.891 4.277 0 40 GIAB Cc1cccc(NC(=O)CNC(=O)c2sc(-c3ccccc3)nc2C)c1C 12852817 GWESOMPWBQUWML-UHFFFAOYSA-N 379.485 4.104 0 40 GIAB COc1ccc2c(C)c(CC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)oc2c1 12893824 BMYAQJQMDBJSDK-WNSKOXEYSA-N 383.488 4.080 0 40 GIAB CC[C@@H]1c2ccsc2CCN1S(=O)(=O)c1cccc(Br)c1 12899005 FMFICVJUOKZCET-CQSZACIVSA-N 386.336 4.209 0 40 GIAB CCOc1ccccc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977700 IYKOJINCKOPZQX-GXYHREHHSA-N 396.531 4.231 0 40 GIAB Cc1sc2nc([C@H](C)N(C)Cc3nc4ccccc4s3)[nH]c(=O)c2c1C 12982313 XYUHMACLELVIEE-NSHDSACASA-N 384.530 4.404 0 40 GIAB C[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCCCC1 12993669 ZRZHCTVODUXGCZ-LPHOPBHVSA-N 381.545 4.352 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCc1nn2c(-c3ccco3)nnc2s1 13552588 HYGNLRDQKOMOLU-UHFFFAOYSA-N 390.472 4.034 0 40 GIAB CCc1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716112 IQTRHJIJUFNYCR-FQEVSTJZSA-N 388.533 4.049 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)Cc1nc(-c2ccc(Cl)cc2)no1 15441092 AFYUSTDVTZTBLN-UHFFFAOYSA-N 384.867 4.077 0 40 GIAB Cc1cc(N2CCN(c3cccc(C)c3C)CC2)n2nc(-c3ccccc3)nc2n1 15780411 MJNYKBLKAMCFQH-UHFFFAOYSA-N 398.514 4.043 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1COc2ccccc2C1 16961622 LIWHFXSPRJFXDV-AWEZNQCLSA-N 375.453 4.481 0 40 GIAB CCOc1ccc(NC(=S)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 17517855 AVQLHNKPZUSQEQ-INIZCTEOSA-N 383.517 4.133 0 40 GIAB COc1cc2cc(C3CCN(C(=O)c4oc(C)nc4C)CC3)ncc2cc1C 19127175 MWHGAYQXWFTODX-UHFFFAOYSA-N 379.460 4.176 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCc3cccnc3)[C@H]3CCCC[C@H]32)cc1OC 19561364 NXIMRGNMTGBKIG-GABIRTJKSA-N 394.515 4.120 0 40 GIAB CC(C)(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1 20501905 IZWSNIMRVXFNND-UHFFFAOYSA-N 390.527 4.408 0 40 GIAB biogenic CCCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccco4)c3)nn12 20609682 BKBWVQHFWCIHLN-MDZDMXLPSA-N 379.445 4.050 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 21352214 WJWPGBIJAZWCNC-NSHDSACASA-N 386.404 4.084 0 40 GIAB CCCN(Cc1nc(-c2ccccc2)no1)Cc1nnc(-c2cccs2)o1 21472691 HHKFGHRCBYLQSV-UHFFFAOYSA-N 381.461 4.260 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 24739953 CCDKQWGSIURHMW-UHFFFAOYSA-N 381.304 4.099 0 40 GIAB O=C(Cc1csc(NC(=O)Cc2cccs2)n1)Nc1cccc(Cl)c1 32644338 MKSSCMLMABDMQI-UHFFFAOYSA-N 391.905 4.220 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 32649046 MROWTVPRGSCCNM-UHFFFAOYSA-N 381.472 4.330 0 40 GIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1Cc2ccccc2O1 32768668 GRELOTVYZIKEDH-WVEQZCLZSA-N 381.475 4.404 0 40 GIAB O=C(NC1CC1)c1ccc(CN(Cc2cc(F)cc3cccnc23)C2CC2)cc1 32825281 CIUVFIHVRCQKDL-UHFFFAOYSA-N 389.474 4.431 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)c2sc(Cc3ccccc3)nc2C)c1 32914475 IJEMOTPZGPIUAQ-CQSZACIVSA-N 393.512 4.492 0 40 GIAB COc1cc(OC)cc(C(=O)NCc2ccccc2COCc2ccccc2)c1 32925108 LNXUOMGESDNFIG-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC(Cn2cnc3ccccc32)CC1 36708723 PDLXLFSRVZKQFX-UHFFFAOYSA-N 376.485 4.198 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)CSCc1ccccc1Cl 38757112 CHKHSXMAUXQATL-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB Cc1ccc(SCCNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 38836678 CVSVFNUGISZTJQ-LJQANCHMSA-N 386.536 4.255 0 40 GIAB Cc1nnc(COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)o1 40012299 PZUNYHZLZOIAHS-UHFFFAOYSA-N 377.322 4.497 0 40 GIAB O=C(Nc1nc2c(s1)CCCCC2)c1ccc(NC(=O)c2ccccn2)cc1 40115966 KXBRPALJCGCWDC-UHFFFAOYSA-N 392.484 4.312 0 40 GIAB COc1cc(C(C)=O)ccc1OCCCC(=O)N(C)Cc1ccc(Cl)s1 40120091 QBDCGMJBLWSKCW-UHFFFAOYSA-N 395.908 4.430 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 44596448 UTGKPISNZOYQNT-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB CC1(C)C[C@H](NC(=O)C2CCN(Cc3ccccc3)CC2)c2ccccc2O1 44918319 OADQGKMRWGZJFF-NRFANRHFSA-N 378.516 4.317 0 40 GIAB CCOc1ccccc1Oc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)cn1 48365591 BPLKAKWYSKKNHX-UHFFFAOYSA-N 388.427 4.079 0 40 GIAB C[C@@H](Sc1nc2ncccn2n1)c1cccc(NC(=O)c2ccccc2)c1 53660931 FDOMLXQXGUQGJG-CQSZACIVSA-N 375.457 4.230 0 40 GIAB OC1CCN(c2ccccc2NCc2ccc(Br)cc2F)CC1 55887915 MHHLHKILEJTYSF-UHFFFAOYSA-N 379.273 4.161 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 55945916 GTXWVXYRQNRZSO-RDJZCZTQSA-N 382.357 4.198 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O 61972692 VJZQCGNHCATSRT-UHFFFAOYSA-N 386.860 4.428 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC 64936527 GOELZQKIYMJTPR-UHFFFAOYSA-N 382.888 4.416 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@H](C)N[C@H](C)c2ccccc2C(F)(F)F)c1 66391096 LYHLKSJHYPDFGK-OLZOCXBDSA-N 393.409 4.342 0 40 GIAB O=C(Cc1cccc(Br)c1)Nc1cc2c(cc1Cl)OCCO2 72068675 BMPMYBHRRTWCEE-UHFFFAOYSA-N 382.641 4.055 0 40 GIAB OCc1ccc(-c2cncc([C@@H]3CCCN(CCCc4ccccc4)C3)n2)cc1 72359622 CZEBYURZKZCNHI-HSZRJFAPSA-N 387.527 4.448 0 40 GIAB Cc1ccc(Nc2nccc([C@@H]3CCCN3C(=O)c3ccc(F)cc3)n2)nc1 72377517 FXFSQFCVEZHOHF-SFHVURJKSA-N 377.423 4.040 0 40 GIAB NC(=O)/C=C/c1cc(Br)c(-c2ccc(Br)cc2F)o1 73638295 BDDKWCQWGFJOGL-DUXPYHPUSA-N 389.018 4.109 0 40 GIAB CCc1cc(C(=O)Nc2ncc(I)cc2C)sc1C 78947421 ZPGPASMMJNQWLC-UHFFFAOYSA-N 386.258 4.179 0 40 GIAB COc1cccc(-c2c[nH]c([C@@H]3CCCN3C(=O)CCOc3ccccc3)n2)c1 83973770 IAVZPRKFSUYJLS-NRFANRHFSA-N 391.471 4.218 0 40 GIAB O=C(Nc1cccc(Cn2cccn2)c1)[C@@H]1C[C@@H]1c1cccc(Br)c1 84374371 GSBQBBBAUHHJMK-RTBURBONSA-N 396.288 4.436 0 40 GIAB O=[S@](CCSc1ncn(-c2ccccc2)n1)c1cc(Cl)ccc1Cl 84576745 ZVGDFLPNYBGXPL-DEOSSOPVSA-N 398.340 4.474 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCc2ccccc2Br)C1 89212681 GFWQQYWGRLOOQZ-CQSZACIVSA-N 383.330 4.186 0 40 GIAB O=C(c1cc2c(s1)CCCC2)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 89851303 CPKGHZXIYKXYOD-INIZCTEOSA-N 378.501 4.389 0 40 GIAB C[C@@H]1Oc2ccc(Br)cc2CN(Cc2ccc(F)cc2F)C1=O 90591540 YPDTYEHZBUOBMJ-JTQLQIEISA-N 382.204 4.037 0 40 GIAB COCc1nc(NC[C@](C)(O)c2ccco2)c2c(-c3ccccc3)csc2n1 95962005 XDTJODUMAYFUPL-NRFANRHFSA-N 395.484 4.417 0 40 GIAB CCSCc1ccnc(NC(=O)c2ccc(OCc3noc(CC)n3)cc2)c1 95976907 XXTZDLTVAXCBIQ-UHFFFAOYSA-N 398.488 4.111 0 40 GIAB CN(CCn1nc(-c2cccs2)c2ccccc2c1=O)Cc1ccc(F)cc1 97164968 JWXGHSLYNBCCRZ-UHFFFAOYSA-N 393.487 4.396 0 40 GIAB O=c1c2cc(Br)ccc2nc(S)n1Cc1ccccc1Cl 100453251 BMVPGLIPXFJZFF-UHFFFAOYSA-N 381.682 4.149 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)cc2)cc1 100587349 VIYNPWILURWZPA-MOPGFXCFSA-N 394.858 4.269 0 40 GIAB C[C@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 100744371 KXUAFUGBPADKAL-RRQGHBQHSA-N 397.858 4.485 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3[C@H]3C[C@H]43)cc2)c1 102093739 IOLGEVHIDZXRKX-JVTHYKSUSA-N 389.451 4.495 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc3ccccc3cc2O)C1 102174877 XESXZOGDHRMEJQ-GAJHUEQPSA-N 381.472 4.129 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccc(F)c2)C[C@@H](c2ccccc2O)C1 102594121 SXYPOPWLDMQMRN-ZUOKHONESA-N 376.391 4.188 0 40 GIAB CCn1c(=O)n(CCC(=O)N[C@H](C)c2ccc3ccccc3c2)c2ccccc21 105282467 WSRFVVMUGBXFHZ-QGZVFWFLSA-N 387.483 4.244 0 40 GIAB CCn1c(S[C@@H](C(=O)OC)c2ccccc2C)nnc1-c1ccccc1OC 156811066 JALMHDMSZZJTIA-GOSISDBHSA-N 397.500 4.288 0 40 GIAB COC(=O)c1cc(-c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2c1 169457462 UDQCEBZTVIDTRX-UHFFFAOYSA-N 382.412 4.328 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c1 170569324 VUOHIVCMPNBGOM-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB C[C@H](Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O)c1ccccc1 217638115 RIIIXBQWZTZFDY-HNNXBMFYSA-N 396.468 4.359 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219328919 FDRBLPMSHUEOHC-INIZCTEOSA-N 389.814 4.003 0 40 GIAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCCSCc1ccco1 219458696 QPUSEDDOUPXWAS-UHFFFAOYSA-N 394.496 4.223 0 40 GIAB CN(Cc1cccn1-c1ccccc1)C(=O)c1ccc2nc(Cl)n(C)c2c1 222559229 NNQGPPCCEMVXPH-UHFFFAOYSA-N 378.863 4.290 0 40 GIAB CCC1(CC)C[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2O1 223202020 CNZAYYOWVRQXJA-GOSISDBHSA-N 383.488 4.445 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223440474 BNMKMRAZBCBYQH-NRFANRHFSA-N 398.522 4.399 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224997474 PCFUAFZWNLMIKH-UXHICEINSA-N 380.532 4.178 0 40 GIAB O=C(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccco1 225375963 JEHWCFLCLZQONQ-QHCPKHFHSA-N 381.435 4.392 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C 225554778 ZURYAUQTCUCXJY-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCSCc2ccco2)c1C 225594499 PAZUPGBHLDCGTN-UHFFFAOYSA-N 392.546 4.375 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCCC2)ccc1OCC(C)C 225828820 SECVSGKUDJENSR-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCOCC)nc2C)CCC(C)CC1 225912427 WSYPUPUODSAABB-UHFFFAOYSA-N 378.513 4.119 0 40 GIAB COc1cc(C=O)cc(CSC)c1OC(=O)c1ccccc1Br 226288771 MFOAXPXXZUWCOG-UHFFFAOYSA-N 395.274 4.352 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)on1 257340299 ZFKGJWDROLHGJL-QGZVFWFLSA-N 379.460 4.397 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)n1-c1cccnc1 260762731 HFRFIJNDMMCRIB-CDHQVMDDSA-N 375.501 4.165 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c1 260784071 USKPCIBNNHDMKF-IPHXSNPTSA-N 390.512 4.470 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)cccc3C)C(=O)[C@H]2C1 408682912 LROCWPOEHKKSKV-HKUYNNGSSA-N 388.467 4.401 0 40 GIAB CC(C)(C)C1CCC(NC(=O)C(=O)Nc2cccc(Br)c2)CC1 408706649 BRUDRBMXBXTDOB-UHFFFAOYSA-N 381.314 4.109 0 40 GIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1 408926412 SWNMZLFEKLRGLG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)cc1 409181955 HBIDZVIHXRQING-MHWRWJLKSA-N 386.498 4.294 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cc(C(C)=O)c3ccccc32)cc1 409200305 RGAHWDVWWXOZSW-CQSZACIVSA-N 378.428 4.220 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)cc1)C1(c2ccc(F)cc2)CC1 575609342 BCOHTAFYMGJFLQ-FQEVSTJZSA-N 381.472 4.436 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N[C@@H]2COC(C)(C)C2)c1C 666456860 YFOKTDFSFBPYTP-KRWDZBQOSA-N 384.476 4.272 0 40 GIAB Cc1ccc(CN2C(=O)CC[C@@]23CCCN(Cc2cnc(C)s2)CC3)cc1 1565542876 ZWDUSOXOFGYYNC-JOCHJYFZSA-N 383.561 4.307 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 1569999046 MENQCIVHHONJLU-LBZTYHDASA-N 398.565 4.422 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](N(C)c3ncccc3C(F)(F)F)C2)c(C)o1 1889139484 VLPRIZIDBILTSH-AWEZNQCLSA-N 381.398 4.051 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1Cl 803520 CZGGAIIXLZSNAI-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)cc1 917593 NDQRUPPCONTLLA-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C(N)=O)C1 937867 SRRZRJXWGWYJEY-JTQLQIEISA-N 394.949 4.356 0 40 GIAB CCc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 2472283 SGLNTNJKRJJAJO-IAGOWNOFSA-N 398.308 4.332 0 40 GIAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC1 2475885 XECRKJZXEWDTLZ-MWLCHTKSSA-N 388.777 4.026 0 40 GIAB Cc1ccc2nc(CSc3nnc(Nc4ccccc4C)s3)cc(=O)n2c1 2623851 QJCXROLXWJARNR-UHFFFAOYSA-N 395.513 4.199 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 2656359 YJGAIKBSSTURLF-UHFFFAOYSA-N 382.466 4.453 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 3323111 SJGYEZSYRYOHPJ-ROCHPLJESA-N 397.471 4.412 0 40 GIAB Cc1cccc(OC[C@H](O)CN2CCC(c3nc4ccccc4s3)CC2)c1 3381032 UHZQVPWZXXLSNV-GOSISDBHSA-N 382.529 4.224 0 40 GIAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccs1 3446722 GRWWFJNXJFFJRK-UHFFFAOYSA-N 392.937 4.088 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c1 4029917 VCNRGLNHTJJNCG-ONOGEGBSSA-N 390.483 4.051 0 40 GIAB biogenic O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccs3)c(=O)n1C2 4237155 VGTQSQBQSNAZIY-JKSUJKDBSA-N 397.544 4.038 0 40 GIAB biogenic,in-vitro Cc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)[nH]c1Cc1ccccc1 4999557 OICRUOMIQUIPAG-UHFFFAOYSA-N 398.557 4.375 0 40 GIAB Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1Cl 5047238 SVVAXUPFZWREHP-UHFFFAOYSA-N 395.713 4.367 0 40 GIAB Cc1ccc(C2=NN(C(=O)COc3ccc(F)cc3)[C@@H](c3ccco3)C2)cc1 5866912 UVVBYEUDMNVCEG-HXUWFJFHSA-N 378.403 4.484 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NC2CCCCCC2)n1 5996225 QRAVLRUXHJWMAD-UHFFFAOYSA-N 394.928 4.065 0 40 GIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 6553134 JTPBMKUZSVSAAX-NQIIRXRSSA-N 394.496 4.450 0 40 GIAB CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 6629002 DZWCBHRAQICOQS-UHFFFAOYSA-N 394.544 4.175 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2C)cc1 6629947 HFTNEPWLILHELO-UHFFFAOYSA-N 385.533 4.367 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1 6887216 ZIWLFWSGCLTINJ-GFCCVEGCSA-N 378.255 4.057 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(F)c(F)c1F 6910356 QGHOIWFSSCDBLZ-UHFFFAOYSA-N 385.341 4.352 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 7640916 BGYHLZUXGLGZOC-QFIPXVFZSA-N 392.430 4.366 0 40 GIAB CCOc1ccc(-c2nc(-c3cc(C)n(-c4ncn[nH]4)c3C)cs2)cc1OC 7844529 VHIJLRHIIYYDBK-UHFFFAOYSA-N 395.488 4.410 0 40 GIAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCc2ccccc21 8261849 CDHUHVHJNKEVBW-QGZVFWFLSA-N 377.513 4.065 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)NCc1c(C)nn(-c2ccccc2)c1C 8388186 FRGUCPQPBAVGOX-UHFFFAOYSA-N 383.879 4.146 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N1CCCCC1 8497102 AUBMWBQXWZORLH-IBGZPJMESA-N 396.487 4.117 0 40 GIAB NC(=O)CSc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 8719620 DJOIVDGFCXNXRD-UHFFFAOYSA-N 376.481 4.112 0 40 GIAB CCCC[C@H](Sc1nnc(-c2ccc(C)cc2)n1C)C(=O)Nc1cc(C)on1 8734546 BDUWBAVYNHKYEB-INIZCTEOSA-N 399.520 4.377 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccncc1 8738700 KFYZHXZHUSUTIG-QFIPXVFZSA-N 396.450 4.421 0 40 GIAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccccc1 9053919 XQALEHBRSZXQEN-UHFFFAOYSA-N 387.391 4.183 0 40 GIAB biogenic COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3cc(C)on3)nc12 9206942 VNCGDYJKAJEAQG-UHFFFAOYSA-N 399.428 4.050 0 40 GIAB O=C(COCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(F)cc1 9667283 DBCFISKMQJLTAX-UHFFFAOYSA-N 394.402 4.212 0 40 GIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)OCc2nc3ccccc3o2)cc1 10692074 FCXRUWCPZXUWOT-UHFFFAOYSA-N 382.416 4.210 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)Nc1ccccc1-c1ccccc1 11036373 SVJRRQGDXUOSQT-UHFFFAOYSA-N 394.496 4.116 0 40 GIAB CCN(CC)c1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 12509151 XEEWRGPRTNKHGH-UHFFFAOYSA-N 385.533 4.085 0 40 GIAB Cc1cc(C)nc(SCc2nc3ccc(Cl)cn3c2Br)n1 12523626 HTTAAHRFBUKSFE-UHFFFAOYSA-N 383.702 4.449 0 40 GIAB COc1ccc(CCNC(=O)CSc2cc(C)c3ccc(OC)cc3n2)cc1 12542657 HSIQPQRGSVTKIH-UHFFFAOYSA-N 396.512 4.011 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)c3ccccc3)cc2)cc1C 12604896 LNFXIBAPLUDVJT-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(C)cn2)[C@@H]1c1ccccc1OC 12756441 KQVZOQWXPBGKTC-AVRDEDQJSA-N 395.503 4.117 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)c(C)c1)O[C@H](C)C2 12877889 FYFGBQAUHBIPCV-CYBMUJFWSA-N 375.852 4.388 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccccc1Cl 12945124 ZERVHHUPGGQTSN-KRWDZBQOSA-N 397.906 4.285 0 40 GIAB C[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(Br)o2)CC1 13010162 NARIDPGFSBKRBJ-LBPRGKRZSA-N 397.700 4.215 0 40 GIAB Cc1sc(NC(=O)[C@@H]2CCCO2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 13327794 BFSLPUFUDRMYLE-LBPRGKRZSA-N 399.299 4.247 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 15632285 UBAUIFTYHIVWBF-LLVKDONJSA-N 398.768 4.230 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)cc1Cl 17120761 MXHDUDWQHPJPTD-UHFFFAOYSA-N 383.860 4.212 0 40 GIAB CC(C)c1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1 17247499 TWTLIECKGMDSSM-UHFFFAOYSA-N 386.399 4.038 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)c(C)c1 19132665 MPJOBHHDQVHSQN-KRWDZBQOSA-N 377.488 4.353 0 40 GIAB Cc1cnc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)cn1 19206051 RWRBXCVXEKTHAU-UHFFFAOYSA-N 376.388 4.071 0 40 GIAB O=C(c1ccccc1OCc1cn2ccccc2n1)N1CCc2sccc2C1 21132136 KXLHDIQTOOBGCK-UHFFFAOYSA-N 389.480 4.173 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nc(CN2CCc3ccccc3C2)cs1 21681435 HPQFIMFLNLDERG-ZHACJKMWSA-N 375.497 4.353 0 40 GIAB CCN(CC)CCn1c(C)c(C)c2c1ncn1nc(-c3ccccc3C)nc21 21801838 TYWOKZBELAYROG-UHFFFAOYSA-N 376.508 4.013 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C 23054371 RDPXDQWTWALQKJ-UHFFFAOYSA-N 394.427 4.218 0 40 GIAB Cc1nc(NC(=O)c2sc(COc3ccc(F)cc3)nc2C)sc1C 25148179 GYLXMUCJKGILDL-UHFFFAOYSA-N 377.466 4.495 0 40 GIAB CC[C@H](NC(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1)c1ccc(C)cc1 28236349 YXBVDEUOMVQSTL-KRWDZBQOSA-N 385.899 4.045 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCCCCC4)cc3)n2)cc1 32579174 SXBRRPYHBXOCST-UHFFFAOYSA-N 391.471 4.493 0 40 GIAB O=C(CSCc1nc(-c2ccccc2Cl)no1)NCc1ccc(F)cc1 32779117 AGVXIONJYHIALI-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)N2CCC(C)CC2)n1 35528334 PSNIZBYDVHGAHB-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB CCOc1ccc(-c2csc(-c3cc(NC(=O)c4ccco4)n(C)n3)n2)cc1 35683029 SNVVJLKDAQMONN-UHFFFAOYSA-N 394.456 4.455 0 40 GIAB Oc1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12 36386038 MWOKRGPTVKBZNH-KRWDZBQOSA-N 397.862 4.097 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)n4ncccc4=O)cc3)sc2c1 36709020 WZZJGVPLHXMKJK-AWEZNQCLSA-N 390.468 4.028 0 40 GIAB CCOCCCNC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 36750862 SZZGTDWJJUHJID-UHFFFAOYSA-N 397.906 4.408 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)cc1 40059612 LOJWONQPCNFCMD-FMIVXFBMSA-N 399.516 4.459 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 40104063 VAYDTMXHHXVSQW-INIZCTEOSA-N 386.927 4.317 0 40 GIAB CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)Nc2nc(C)cs2)s1 44890183 HIUGLCCJHSWPGC-UHFFFAOYSA-N 386.502 4.022 0 40 GIAB O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)NCc1ccccc1Cl 49029680 GQBMVIJJZBFBMZ-UHFFFAOYSA-N 393.299 4.447 0 40 GIAB O=C(c1cc(Cl)ccc1NCc1nc(-c2cccs2)no1)N1CCCC1 55866697 AMGCSARDCMAABR-UHFFFAOYSA-N 388.880 4.300 0 40 GIAB CCOC(=O)[C@H]1CCCN([C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)C1 57315439 YBFSBXNITICVDK-UNMCSNQZSA-N 394.515 4.258 0 40 GIAB O=C(NCC(F)(F)F)[C@H]1CCCN1Cc1sc2ccccc2c1Cl 58356034 UVEUGXGZXABHRL-LLVKDONJSA-N 376.831 4.198 0 40 GIAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(OC)c1OC 59186135 PIBLPEZRSRZFSZ-MLPAPPSSSA-N 379.334 4.224 0 40 GIAB COc1ccc(CCCNC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 59835340 IGNNQKWNLMNPQR-UHFFFAOYSA-N 380.410 4.189 0 40 GIAB Cc1noc(C)c1[C@@H](C)C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 65474865 JODMZIZNTYSIEY-SZNDQCEHSA-N 388.471 4.187 0 40 GIAB Cc1cccc(-c2cccc([C@@H]3CCCN(CC(=O)Nc4ccccn4)C3)n2)c1 72349539 NCQGFYFUAYCHSL-HXUWFJFHSA-N 386.499 4.270 0 40 GIAB COc1ccc(Br)c(C(=O)N(CCc2cccs2)C2CC2)c1 77184051 JFQVURIPRWTHFW-UHFFFAOYSA-N 380.307 4.367 0 40 GIAB CC(C)c1cc(NC(=O)C(=O)N[C@@H](CCc2ccccc2)c2ccccc2)no1 84622476 QDGDMCTUJTYECL-IBGZPJMESA-N 391.471 4.227 0 40 GIAB C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-c2ccccc2)n1C 89920289 XQJJABABXITPRJ-IAGOWNOFSA-N 397.519 4.067 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 95349421 GPJGWSJOGNLUKG-CVEARBPZSA-N 375.394 4.443 0 40 GIAB Cc1nn(C)c(C)c1[C@@H]1SCC(O)=Nc2ncn(-c3cccc(Cl)c3)c21 95478623 HVAIGOJZDXLICS-KRWDZBQOSA-N 387.896 4.300 0 40 GIAB Cc1noc(Cc2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)n1 96097042 UDACITUTZZULTI-UHFFFAOYSA-N 392.242 4.293 0 40 GIAB CNC(=O)c1cc(Cl)ccc1NCc1csc(-c2cccc(OC)c2)n1 98040983 HDNRUFYQGZHZDR-UHFFFAOYSA-N 387.892 4.444 0 40 GIAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(O)=C32)cc1 102837586 YBJRVOWOMVEQGX-KZULUSFZSA-N 378.388 4.300 0 40 GIAB CCc1ccc(OCC(=O)NCCCc2ccccc2)c(Br)c1 218864815 SEEYWBHIEOVQIY-UHFFFAOYSA-N 376.294 4.139 0 40 GIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 223462714 CJQKJAONVLYPQS-OAQYLSRUSA-N 398.572 4.073 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCC3)cc2)CCC[C@H](C)C1 225662689 JVPXZYWMGZMCGG-CVDCTZTESA-N 388.552 4.475 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2snnc2-c2ccccc2)CC1 225760250 GZEDCFXSSCJXGQ-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB COc1ccc(C2(NC(=S)Nc3ccc(C(=O)N(C)C)cc3)CCCC2)cc1 225871430 FICILBGXSMVYDE-UHFFFAOYSA-N 397.544 4.153 0 40 GIAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@H](c1ccsc1)c1cccs1 390832493 ZSAMCJJDVNCRQB-MRXNPFEDSA-N 395.575 4.272 0 40 GIAB O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccccc2)cc1 408627575 LVOQCXQECSPOEW-UHFFFAOYSA-N 390.464 4.252 0 40 GIAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccc(Cl)cc1 409385941 OSBRPQNOEFLTKK-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB OC[C@@H](N[C@@H]1CCN(Cc2ccccc2)C2(CC2)C1)c1cccc(Cl)c1F 570514912 XTWWEIIPHVXUKF-YLJYHZDGSA-N 388.914 4.299 0 40 GIAB Cc1nc2ccccc2n1[C@@H]1CCN(C(=O)Cc2ccccc2Br)C1 575615237 CHKDPUVOUAEBNU-MRXNPFEDSA-N 398.304 4.123 0 40 GIAB O=C(NCc1nccnc1-c1ccsc1)c1nc(-c2cccs2)cs1 575618961 KNXAOZALQDUPFK-UHFFFAOYSA-N 384.511 4.320 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1c(F)cccc1Cl 1622786146 BKTYIFQHKQOWOV-BXKDBHETSA-N 384.741 4.478 0 40 GIAB O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@@H](c2ccccc2)O1 1066359 VRDRBKFJOSGCDE-FYYLOGMGSA-N 375.424 4.237 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)C(N)=O 2644325 YGWRURLSRHQZTP-SNVBAGLBSA-N 393.299 4.207 0 40 GIAB COC(=O)c1sccc1NC(=O)c1ccc(COc2ccccc2OC)cc1 2760325 TZOZRQVUQAMFAY-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)NCc1ccco1 3219197 FOQPADITPODWOO-UHFFFAOYSA-N 389.860 4.038 0 40 GIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)c1ccc(Cl)cc1 3483550 AMQGCWSBNGJENL-UHFFFAOYSA-N 383.787 4.225 0 40 GIAB CC(C)[C@@H](C)NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3546071 PFWOGKZAVJEOLD-GFCCVEGCSA-N 383.366 4.283 0 40 GIAB COc1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC(F)F 4371309 MTEMNBHQVLMXJK-UHFFFAOYSA-N 393.386 4.090 0 40 GIAB CCCCOc1cccc(C(=O)Nc2ccc(-c3nn4cnnc4s3)cc2)c1 4815472 JASUPAFWSDXNLM-UHFFFAOYSA-N 393.472 4.284 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 5333452 NQYNREYAZKPCOX-ZIAGYGMSSA-N 388.512 4.016 0 40 GIAB COc1cccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 5470579 CKWXUBGTOKJCGU-CYBMUJFWSA-N 382.441 4.003 0 40 GIAB Cc1cc(O)c(C(=O)[C@@H](C)SC(=S)N2CCCC2)cc1Br 5538689 UQSQTPXUXWANHR-SNVBAGLBSA-N 388.352 4.148 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(F)cc2)cc1 6630401 UUTVQTBSKGEPQF-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1 6635802 AKCMIKIAPLFUMW-DLEKYWELSA-N 391.514 4.096 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)c1 6826407 WUEMQMYBLUJEOH-UHFFFAOYSA-N 391.905 4.394 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(Cl)cn1 6839607 NTRHRLMDIUSIIZ-UHFFFAOYSA-N 395.872 4.200 0 40 GIAB COc1ccc2ccc(OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2c1 7279590 LJLMUJMUFRWZTL-BJMVGYQFSA-N 394.423 4.493 0 40 GIAB COc1ccc(Cn2c(SCC(C)C)nc3ccccc3c2=O)cc1OC 7352875 FELVOJJKNSOIPL-UHFFFAOYSA-N 384.501 4.210 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 7510392 WHZBRPSKQILMBI-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)c(F)c1 7615945 PCWGONLYKAOLGL-UHFFFAOYSA-N 397.424 4.157 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 8163426 BBYHKIDZIQQCAD-UHFFFAOYSA-N 390.867 4.496 0 40 GIAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 8475333 DTZJFDOERXQMKP-JOCHJYFZSA-N 392.476 4.293 0 40 GIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(F)cc(F)c1 8516941 CUMZDGPGAZYORY-UHFFFAOYSA-N 385.439 4.232 0 40 GIAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)c1 8845823 OOBUVVMPNPBJLJ-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB COc1cc(OC)c(NCC(=O)N2CCC[C@@H]2c2cccs2)cc1Cl 8939188 WUKUMLPMPRMQFR-CQSZACIVSA-N 380.897 4.194 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1 9164918 DJIBGABYYHXNIU-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl 9884664 PSFWCBYVDNMQJO-OAHLLOKOSA-N 385.895 4.461 0 40 GIAB CCOc1ccccc1-n1nnnc1SCc1ccccc1Br 10887154 HSVPSKOBXQFDSQ-UHFFFAOYSA-N 391.294 4.116 0 40 GIAB COc1ccc(-c2nsc(NC(=O)COc3ccc(Cl)cc3C)n2)cc1 12111379 AQTGOAOINKHSJJ-UHFFFAOYSA-N 389.864 4.193 0 40 GIAB O=C(c1nc2ccccc2s1)C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 12132130 GWCOASAFDWZWLD-UHFFFAOYSA-N 390.508 4.449 0 40 GIAB O=C1C[C@@H]([C@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)Oc2ccccc21 12237020 OYSMCDZFGNTWMJ-BTYIYWSLSA-N 392.430 4.193 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCC(C)C)cc3)c(C)oc2c1 12442377 MOCBHOUMBHGLQO-UHFFFAOYSA-N 381.428 4.288 0 40 GIAB biogenic COc1ccc(CNC(=O)[C@@H](C)Nc2cccc(-c3csc(C)n3)c2)cc1 12545552 TZKBGZZFCMRGJN-CQSZACIVSA-N 381.501 4.244 0 40 GIAB NC(=O)c1cc2ccccc2nc1[C@@H]1CCCN(C(=O)CCC2CCCC2)C1 13267533 GQKFTCVLSCUBHR-GOSISDBHSA-N 379.504 4.010 0 40 GIAB CCOC(=O)Nc1ccc2c(c1)nc1n2CCN(c2cccc(SC)c2)C1 13730989 YSTNRSXKIZSBFJ-UHFFFAOYSA-N 382.489 4.347 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(-c2ccccc2)cc1 14186964 BZKRAFHTYZDFQD-NRFANRHFSA-N 392.524 4.218 0 40 GIAB C[C@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)NC[C@@H]1CCCO1 14246980 MVHZSXRMKXVASY-YOEHRIQHSA-N 382.485 4.026 0 40 GIAB CCCC(=O)Nc1cccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 14405018 ZZBZJIPVQPNMAJ-UHFFFAOYSA-N 376.460 4.480 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1c(C)nc2c(sc3ccccc32)c1=O 16841923 AXBPOYXQGNTMOD-UHFFFAOYSA-N 377.469 4.175 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 17664669 NWXPSVIUYVFYIW-FQEVSTJZSA-N 394.544 4.337 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 17964213 PBUZOHCUKWXQIK-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB CCn1cc(CN2CCO[C@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cn1 19693617 NLOUMFHMGCLQFB-NRFANRHFSA-N 382.895 4.192 0 40 GIAB O=C(Nc1ccc(-c2nc3cnccc3o2)cc1)c1ccc(Br)o1 20715690 HPRCEOQZNWLKOP-UHFFFAOYSA-N 384.189 4.498 0 40 GIAB C[C@H](NC(=O)COc1cccc(N2CCCC2=O)c1)c1cccc2ccccc12 21708554 GDOQKHUDUDYWAO-KRWDZBQOSA-N 388.467 4.223 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 23140255 YIAPJDKEELKIAF-AWEZNQCLSA-N 387.892 4.400 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cccnc3N3CCCC3)sc2C)cc1 23908728 ZDQGCCITSLADBV-UHFFFAOYSA-N 394.500 4.375 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(-n3ccnc3)nc2)cc1 24756672 JPZQKYLBDBZHBI-UHFFFAOYSA-N 378.476 4.363 0 40 GIAB COc1ccccc1CC(=O)Nc1ccccc1C(=O)Nc1cccc(F)c1 24987707 VVPRJZQFEXDNFN-UHFFFAOYSA-N 378.403 4.268 0 40 GIAB C[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCC2 26046146 UHUBVVHKZFYAPD-OAHLLOKOSA-N 383.513 4.306 0 40 GIAB COc1ccc([C@H](CNC(=O)COc2ccc(C)cc2)N2CCCCCC2)cc1 27582983 GNMSACMIOGULDP-QHCPKHFHSA-N 396.531 4.116 0 40 GIAB COc1ccccc1OCC(=O)NC[C@H](c1ccc(C)cc1)N1CCCCCC1 27584418 ALTYNEBCACOOQL-OAQYLSRUSA-N 396.531 4.116 0 40 GIAB Cc1ccn(-c2ccc(NC(=O)c3ccc(Cc4c(C)noc4C)o3)cc2)n1 28240972 CEJONBNGOQFIMN-UHFFFAOYSA-N 376.416 4.222 0 40 GIAB C[S@@](=O)Cc1cccc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)c1 29842997 UMXURMBEBDBJPP-LXFBAYGMSA-N 389.520 4.353 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)NC2CCCCCC2)o1 32776080 PTEKOYDFMSXDPT-ZDUSSCGKSA-N 375.494 4.065 0 40 GIAB CC(=O)c1ccc(OCCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 32899723 IOQREEWVKXMKPU-UHFFFAOYSA-N 392.411 4.142 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccccn2)[C@@H]2CCSC2)cc1 32935873 VKFBKAILTQXPNW-GOSISDBHSA-N 390.574 4.076 0 40 GIAB O=C(Nc1cccc2c1CCCC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32958583 VAPUYFASXVHMFY-UHFFFAOYSA-N 387.483 4.254 0 40 GIAB O=C1CCC[C@@H]2Nc3nc(-c4cccc(Cl)c4)nn3[C@H](c3cccc(O)c3)[C@H]12 34868643 UXADPLBNDJYPQG-YTQUADARSA-N 394.862 4.057 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 36067898 CVJOIVRFZKWWKH-REWPJTCUSA-N 385.596 4.303 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 40088188 COAASFIYMMVKKQ-XJKSGUPXSA-N 396.299 4.195 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2S1 40158936 GRXMJNAQVHLEOW-BDJLRTHQSA-N 388.316 4.031 0 40 GIAB COc1ccc([C@H](C)NC(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1F 43995008 HGQOMPHMMAVWLG-JTQLQIEISA-N 384.354 4.327 0 40 GIAB COc1ccccc1-c1nnc(Sc2ncnc3sc4c(c23)CCC4)n1C 48260454 NRGQEWCREDMJBZ-UHFFFAOYSA-N 395.513 4.135 0 40 GIAB O=C(Nc1cccc2ccc(-n3ccnc3)nc12)C1(c2ccccc2)CCOCC1 49028088 DGTAGKSFCREKKQ-UHFFFAOYSA-N 398.466 4.107 0 40 GIAB Cc1cc(=O)oc2cc(NCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc12 57668261 WEEBSVXIBBZDAL-MRXNPFEDSA-N 390.483 4.270 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)cc2)c2c(c(C(=O)O)cn2-c2ccc(F)cc2)N1 66087839 SOWSUSKNCXPVOE-HNNXBMFYSA-N 384.794 4.442 0 40 GIAB COc1ccc(-c2nsc3c2NC(=O)C[C@H]3c2ccc3c(c2)OCCO3)cc1 66088644 GJRVMCMIGJHXDQ-HNNXBMFYSA-N 394.452 4.064 0 40 GIAB Cc1ccc(Nc2nc(C)c(C(=O)NCc3ccc4c(c3)OCO4)s2)c(C)c1 71326612 CURGUSSZHQXCQB-UHFFFAOYSA-N 395.484 4.471 0 40 GIAB CCc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(Br)c2)cc1 72329170 KLWDUKYYIRFEAP-UHFFFAOYSA-N 384.277 4.332 0 40 GIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccccc2)CC1 72361784 LQPZPORWEMZJQQ-UHFFFAOYSA-N 389.455 4.297 0 40 GIAB CN(Cc1nccn1Cc1ccccc1)CC1CCN(C(=O)OC(C)(C)C)CC1 84200161 BRZZZGKDDHZNJG-UHFFFAOYSA-N 398.551 4.010 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482404 YXUIJYQRSXZPCU-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ncccc1C(F)(F)F 95983261 GIACTQZTSHSOSE-UHFFFAOYSA-N 393.346 4.205 0 40 GIAB Nc1c(Cl)cc(NC(=O)NCCOc2ccc(F)c(F)c2)cc1Cl 97117671 DNXXNBURNSABJY-UHFFFAOYSA-N 376.190 4.054 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3cccc(Cl)c3)nnc12 100252216 ZWHWHTNSCJCFPW-BFUOFWGJSA-N 388.924 4.431 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 104124502 HPVPBOWZRFLBIA-HCCHORAYSA-N 388.939 4.133 0 40 GIAB CN1CCC[C@@H](n2nc(Cc3cccc(Cl)c3)c3ccccc3c2=O)CC1 147659316 KLKSTYGRSHODJB-GOSISDBHSA-N 381.907 4.298 0 40 GIAB in-vitro O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)Nc1ccccc1Cl 206845358 VZZIORKTLZNSHI-AWEZNQCLSA-N 384.823 4.021 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220351477 ZXTNKNZSDUBQME-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1cccc(C)c1)S(C)(=O)=O 220495584 IEPYVFLKUMMUNR-OAQYLSRUSA-N 396.512 4.332 0 40 GIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)nc1 222591875 FYBOVJHZYROGGX-RYGJVYDSSA-N 375.501 4.165 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223090443 YERULSMPJAGBRH-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C 223247781 XLXMNXZYXZHIDI-UHFFFAOYSA-N 378.428 4.169 0 40 GIAB Cc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 224073863 AJTRQBSBXGLDAW-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB COc1ccc(CC(=O)NCCSCc2c(F)cccc2Cl)cc1C 224318028 KKEWZAGRMQGYOP-UHFFFAOYSA-N 381.900 4.388 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(OC)c1 224549378 SYAJBQATUOVEPT-VQTJNVASSA-N 378.501 4.089 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225052496 XFTOHKNGULJWTG-LEWJYISDSA-N 394.559 4.486 0 40 GIAB COc1ccc(NC(=S)NCCCc2cccc(OC(C)C)c2)c(OC)c1 225564529 SBZZVYAYVHWKFC-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 225567599 HSQRXJKPHUDKBV-LJQANCHMSA-N 392.499 4.046 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257227163 FNYVNIRUFBSZIA-QGZVFWFLSA-N 376.884 4.397 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1OC 260529671 VYWLKICTLZXXAX-ZWKOTPCHSA-N 396.531 4.427 0 40 GIAB O=C(C(=O)N1CCCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12 408567159 GQDWGTAKKYFZGE-UHFFFAOYSA-N 384.838 4.287 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccccc3OC)sc2C)c(OC)c1 408834455 UZSWTXBAMQOUJI-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB O=C(O)c1ccccc1CCN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1 568873803 FKTDAEZUXRYBIO-CYBMUJFWSA-N 384.423 4.282 0 40 GIAB Oc1nc2c(-c3nc(-c4cccc(CN5CCCCC5)c4)no3)cccc2o1 574291313 UILRSTNXEKKEJN-UHFFFAOYSA-N 376.416 4.236 0 40 GIAB CCCOc1ccc(S(=O)(=O)NCc2ccc(-c3ccsc3)o2)cc1 575611800 XHPWGDDXBSVXIC-UHFFFAOYSA-N 377.487 4.275 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCn1cc(-c2ccco2)cn1 575615620 RLZCTTKTJJHBDY-LBPRGKRZSA-N 394.258 4.034 0 40 GIAB Cc1cccc(NC2CCN(C(=O)NCc3ccc4c(n3)CCCC4)CC2)c1 580693897 DPYLKGFULPUNEX-UHFFFAOYSA-N 378.520 4.055 0 40 GIAB CCCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cc(C)c(C)o1)C2 585107508 YMAHJROLILUPJZ-QHCPKHFHSA-N 390.487 4.054 0 40 GIAB O=C(c1ccnc2ccnn12)N(Cc1ccccc1Br)C1CCCC1 626182347 HLOFWZWVYURYCE-UHFFFAOYSA-N 399.292 4.077 0 40 GIAB CC(C)CNC(=O)CN1CCCCCOc2ccccc2Oc2ncccc2C1 643575970 URCUMXMRYSMDFL-UHFFFAOYSA-N 397.519 4.011 0 40 GIAB O=C(Nc1nc(-c2ccc3ccccc3n2)n[nH]1)c1cncc(-c2ccccc2)c1 647772460 WIOXMWXAZWESLN-UHFFFAOYSA-N 392.422 4.334 0 40 GIAB O=C(N[C@H](COc1ccccc1)c1ccccc1)N1CCC(c2ccon2)CC1 664031779 BWSQCBXWIAKGFR-JOCHJYFZSA-N 391.471 4.384 0 40 GIAB CCc1nc(CC(=O)Nc2nnc(-c3cccc(C(F)(F)F)c3)s2)cs1 1535016661 BJEACZBKSAECHA-UHFFFAOYSA-N 398.435 4.424 0 40 GIAB C=CC(=O)Nc1cccc(C(=O)N[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2)c1 1558050271 DFHHWQZSONOEDU-QUCCMNQESA-N 384.863 4.115 0 40 GIAB Cc1nc(CN2C(=O)CC[C@]23CCCN(Cc2cccc(F)c2)CC3)cs1 1614939726 WYTUOTUUHOUAJM-NRFANRHFSA-N 387.524 4.138 0 40 GIAB O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(Cl)c(Cl)c1 712454 CRNGTJUXTSDCDI-UHFFFAOYSA-N 377.179 4.140 0 40 GIAB Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n12 877079 MIOWQGGVOGARLU-HOTGVXAUSA-N 382.533 4.381 0 40 GIAB Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)c1 1006624 FAIQRNJAKYXMEC-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(CCc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccccc2)CC1 1403015 ALCKCVQNSXDIID-UHFFFAOYSA-N 397.828 4.035 0 40 GIAB CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1Br 1700086 AXPXCXUYLGNCCB-UHFFFAOYSA-N 383.311 4.130 0 40 GIAB Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1 2483662 SIZJYRXMWAENKH-UHFFFAOYSA-N 383.454 4.238 0 40 GIAB aggregator Cc1cc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1 2642336 QTJCSUFGAWCZGD-UHFFFAOYSA-N 388.345 4.358 0 40 GIAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@H]1CCCO1 2645789 ZKDACESROWSNQW-LLVKDONJSA-N 390.317 4.255 0 40 GIAB COc1ccc(CCNC(=O)c2oc3ccc(Br)cc3c2C)cc1 3323010 PCAOFLFWWGBAFX-UHFFFAOYSA-N 388.261 4.485 0 40 GIAB CSc1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 3358367 WIAALKWJQDPJCS-UHFFFAOYSA-N 388.492 4.404 0 40 GIAB CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 3566897 JJDWRQIGSMMNPV-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(C)cc3)s2)cc1OC 4392532 LABXBRMQULJAKV-UHFFFAOYSA-N 396.512 4.417 0 40 GIAB CCC[C@H](C)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731870 AOEGTKCLGWPCAR-NWDGAFQWSA-N 392.912 4.087 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1ccc(F)c(F)c1 5099337 ZDNIVYISVZWIFL-UHFFFAOYSA-N 382.366 4.403 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1 5351941 MQUYWFIBEFHDEA-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 6049848 XTHDYRQOIPBAOV-NAVXVDNBSA-N 388.939 4.179 0 40 GIAB O=C(O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(C(F)(F)F)cc3)nc2c1 6210629 KYUKJGKLFQAGLG-QPEQYQDCSA-N 394.736 4.377 0 40 GIAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl 6370643 HMZSSSGEJMVSQN-VIFPVBQESA-N 378.215 4.054 0 40 GIAB Cc1nccn1CCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C 6665046 DAHJWDWAMVMHTK-UHFFFAOYSA-N 393.878 4.227 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 6730838 MXZRHPHRSQJCML-UHFFFAOYSA-N 377.410 4.492 0 40 GIAB CCCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n[nH]c1=O 7526586 XTFFHDKUFWCTLS-IBGZPJMESA-N 381.501 4.315 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H]2CCCC[C@H]21 8039666 IRDVMJWJXKBASZ-XJKSGUPXSA-N 375.469 4.149 0 40 GIAB Nn1cc(-c2ccccc2)nc1S[C@@H](C(=O)N1CCCCC1)c1ccccc1 8157229 VYYVLDOMRBWCFL-HXUWFJFHSA-N 392.528 4.110 0 40 GIAB COc1cc(CNC(=O)CCSc2ccc(Cl)cc2)cc(OC)c1OC 8361525 YMVUQGWVIQVBEB-UHFFFAOYSA-N 395.908 4.164 0 40 GIAB O=C(Nc1ccccc1)Nc1ccccc1-c1csc(N2CCOCC2)n1 8877926 MNFODXDPZZGCNF-UHFFFAOYSA-N 380.473 4.291 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1cc(C)ccc1Cl)O[C@H](C)C2 10609012 JDFWBJQDMDBLNZ-CYBMUJFWSA-N 375.852 4.388 0 40 GIAB COc1ccc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)c(OC)c1 11134892 WEPFSPBTDSTDEX-UHFFFAOYSA-N 387.819 4.271 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)NCCC1=CCCCC1 11835174 CQDSEBQJKQFFGI-UHFFFAOYSA-N 389.546 4.396 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(CCc2ccccc2)c1C 12372567 RZHZFJGDPUOIGA-UHFFFAOYSA-N 388.920 4.416 0 40 GIAB C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N(C)Cc1ccc(C(F)(F)F)cc1 12523010 PKSFFRIXUBVCRF-AWEZNQCLSA-N 379.426 4.230 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)CNC(=O)c3ccccc3Cl)s2)cc1 12816956 SCHZWNZJUGOKSJ-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB CC(=O)N1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1 12904833 DPEFCBSVPGSKSD-UHFFFAOYSA-N 388.496 4.180 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)NC2CC2)cc1 12909722 MLSGDMSWOWTSAC-NSHDSACASA-N 393.270 4.292 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NC1CCN(Cc2ccccc2)CC1 12946367 ZHSCVTYBBQWZJB-UHFFFAOYSA-N 375.472 4.044 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12972143 ZYQCFDWGUKYEQH-OAHLLOKOSA-N 386.517 4.165 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@H]4CC=CCC4)C3)cc2n1 13225509 YGCSCBLIDJCXOY-LSDHHAIUSA-N 392.425 4.119 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3cccnc3Cl)s2)cc1OC 13692993 FKGKAQJJOUDNSQ-UHFFFAOYSA-N 389.864 4.436 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)(C)C)c1 13787448 TVCASJPMXCIYPU-UHFFFAOYSA-N 378.472 4.286 0 40 GIAB CCCCCCn1c(SCCOc2ccc(C)c(C)c2)nc(O)cc1=O 13957065 LSPSOYXCNKYFAV-UHFFFAOYSA-N 376.522 4.317 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 14898794 ISSFOCBIGHDRGR-UHFFFAOYSA-N 376.416 4.106 0 40 GIAB COCCn1c(C)cc2cc(NC(=O)c3ccccc3Cn3ccnc3)ccc21 19126318 RVDCUKQMFIMWOH-UHFFFAOYSA-N 388.471 4.093 0 40 GIAB Cc1ccc(Cc2cc(C)nc(C3CCN(C(=O)c4cnccn4)CC3)c2)cc1 19691645 BSTLNYUICSNHEH-UHFFFAOYSA-N 386.499 4.099 0 40 GIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc4ncn(C)c4c3)c2)n1 19718307 BTCWESIFJNQPCE-UHFFFAOYSA-N 379.851 4.282 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Br 20142342 FTQHJGCGHZILJB-UHFFFAOYSA-N 378.222 4.107 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)nn12 20609710 INPXIPJDXGPIOT-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)[C@H]1Cc2ccccc2O1 22486063 OONGSZOGXIGIHE-LJQANCHMSA-N 398.256 4.329 0 40 GIAB O=c1[nH]c(CN2CCc3sccc3[C@H]2c2cccs2)nc2ccccc12 23908603 HAZRZFNFBUGQFU-IBGZPJMESA-N 379.510 4.194 0 40 GIAB Cc1cc(OCC(=O)Nc2ccnn2Cc2cccs2)cc(C)c1Cl 28404767 MAYNTSAQVSWRRT-UHFFFAOYSA-N 375.881 4.281 0 40 GIAB C[C@@H](C(=O)Nc1cc(F)ccc1F)N(C)Cc1ccccc1N1CCCCC1 29155350 JOWVBFKDUJLLAF-INIZCTEOSA-N 387.474 4.414 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCOc2ccccc21 32624484 HJAQKZOPFJVZGV-UHFFFAOYSA-N 385.217 4.143 0 40 GIAB O=C(Cc1ccc(Br)cc1)N1CC=C(c2c[nH]c3ncccc23)CC1 32901936 ZTDSBYMJGABGJE-UHFFFAOYSA-N 396.288 4.184 0 40 GIAB O=C1CCC[C@@H]2Nc3nc(-c4cccc(Cl)c4)nn3[C@@H](c3cccc(O)c3)[C@@H]12 34868641 UXADPLBNDJYPQG-UHOSZYNNSA-N 394.862 4.057 0 40 GIAB C[C@H]1CCCN(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)C1 36398785 KBLRCTJHXCLRNB-KBPBESRZSA-N 393.940 4.434 0 40 GIAB CN(C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)C1CCCC1 38753353 BXBLWVFBJVJQDT-HSZRJFAPSA-N 394.540 4.475 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Cc2ccc(-c3csc(C)n3)cc2)c1 40074046 REFVLXPNDUTJHG-CQSZACIVSA-N 393.512 4.497 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1 47303043 AVNZEWXKWIYXJR-UHFFFAOYSA-N 378.394 4.436 0 40 GIAB O=C(CCc1nnc(-c2ccccc2)o1)N1CCn2cccc2[C@H]1c1ccccc1 48362485 SKJHLGZDOLKFFR-HSZRJFAPSA-N 398.466 4.103 0 40 GIAB CC(C)n1c(SCc2nnc(C3CC3)o2)nc2cc(Cl)ccc2c1=O 58166417 VCLNPNPPLHXYPY-UHFFFAOYSA-N 376.869 4.184 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)NCC(C)(C)N2CCC[C@@H](C)C2)cc1 58308539 NXWOBENOVSMSSR-QGZVFWFLSA-N 388.556 4.303 0 40 GIAB C[C@]1(C(=O)NC2CCN(Cc3ccccc3F)CC2)CCCc2ccccc21 58423944 VDZLSSMIDBFDEK-DEOSSOPVSA-N 380.507 4.201 0 40 GIAB CCc1cccc(N2CCC(NC(=O)c3cc(-c4csc(C)n4)c[nH]3)CC2)c1 61560432 JWHIPKOCZZLLEH-UHFFFAOYSA-N 394.544 4.408 0 40 GIAB O=C(NCCOc1cccc2ccccc12)c1ccc(-n2cc[nH]c2=S)cc1 69421345 CCWYBAVRCGMIRW-UHFFFAOYSA-N 389.480 4.497 0 40 GIAB O=C(NCc1ccnc(OCC(F)(F)F)c1)N1CCC[C@H]1C1CCCCC1 69971845 URKQSAXDWBSJCQ-INIZCTEOSA-N 385.430 4.277 0 40 GIAB O=C(OCc1c(F)cccc1Cl)C1CN(Cc2c(F)cccc2Cl)C1 72203828 YLEFLRUQJVERJA-UHFFFAOYSA-N 386.225 4.447 0 40 GIAB CCCC(=O)N1CCC(Cc2ccccc2-c2ccccc2)(C(=O)NC)CC1 72345092 IOAFZTJYRATNMY-UHFFFAOYSA-N 378.516 4.051 0 40 GIAB CCn1ncc(CN2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)c1C 72376055 OVBWOZOZSGZAGS-IBGZPJMESA-N 390.535 4.433 0 40 GIAB C[C@H](c1cc(F)ccc1F)N(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1 84647439 RYUCBCMTEJPBMV-CUXKMMBLSA-N 384.426 4.324 0 40 GIAB CCOC(=O)C1=NN(c2ccccc2)[C@@H](c2nc(-c3ccc(C)c(F)c3)no2)C1 84792495 RXLKDWMAMKBPIY-GOSISDBHSA-N 394.406 4.055 0 40 GIAB C[C@H](NC(=O)c1ccc2c(n1)CCCC2)c1noc(-c2ccc(Cl)cc2)n1 89913711 FRKUSBNBCDRKPK-LBPRGKRZSA-N 382.851 4.155 0 40 GIAB COc1cccc([C@@H]2SCC(O)=Nc3c2cnn3-c2ccc(C(=O)O)cc2)c1 95475987 GTHNYCFETMYJSM-SFHVURJKSA-N 395.440 4.003 0 40 GIAB C[C@@H](NC1(CNC(=O)c2csc3c2CCCC3)CCOCC1)c1ccccc1 95959173 UFTQNONQLGEAPZ-QGZVFWFLSA-N 398.572 4.257 0 40 GIAB C[C@H](OC(=O)c1cccc(C[S@](C)=O)c1)[C@@H](C)c1ccc2ccccc2n1 95963153 IHNQIDFOKJWYLF-DZLKFECGSA-N 381.497 4.462 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)N1CCCC1 96053207 WXOROVCRWQPUKL-HXUWFJFHSA-N 394.515 4.193 0 40 GIAB CN1CCCN(C(=O)c2ccccc2Oc2cccc(Br)c2)CC1 97464202 SGJJKDONFSRFDN-UHFFFAOYSA-N 389.293 4.019 0 40 GIAB CCOc1ccccc1/C=C1\N=C(c2ccc(OC(F)F)c(OC)c2)OC1=O 98053541 LYOMXIDEIVLTGM-UVTDQMKNSA-N 389.354 4.040 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 108339395 LSWCMYWBNXNRKN-AEFFLSMTSA-N 390.270 4.134 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3cnn(-c4ccccc4)c3C)c2C2CC2)cc1 153355247 UHIQBQVONCNOCJ-UHFFFAOYSA-N 398.470 4.200 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCS[C@H](c2cccs2)CC1 219469328 GRFZQFZBYJMBQF-IBGZPJMESA-N 383.542 4.469 0 40 GIAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222658618 WGGYXTDBKAELFX-IBGZPJMESA-N 396.531 4.014 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)c(Cl)c1Cl 224614804 CNGOOKVQUGYPGN-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB Cc1nc(/C=C2/SCCN2C(=O)c2ccc(Br)cc2)cs1 225258194 QDAKZXSRICXZAA-RIYZIHGNSA-N 381.320 4.402 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@@H](C)COc1ccccc1OC 225714603 XKNFDRWHKDTTLM-LAUBAEHRSA-N 397.515 4.315 0 40 GIAB CCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Cl)c1 226351447 LABQDPSFDLPSHF-UHFFFAOYSA-N 380.853 4.301 0 40 GIAB CC(C)CC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1 257212896 CFJQZQVLHCVIMV-OAQYLSRUSA-N 398.478 4.414 0 40 GIAB CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)c1 257220776 DMBZIZNEOKSDOC-GMKZXUHWSA-N 383.532 4.188 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(Cc2ccccc2)CC32CN(C)C2)o1 306127074 FOAUYCFPLGNUPU-XMMPIXPASA-N 393.575 4.008 0 40 GIAB COc1ccccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 408624466 UIONDKNGAYTLAG-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB Cc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1C 408704981 WPSCINCIRCJBBU-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB CCCCSC1=NC(C)=C(C(=O)OCC)[C@H](c2ccc(OC)cc2OC)N1 408988400 HVNJQULMDYMDPN-SFHVURJKSA-N 392.521 4.075 0 40 GIAB Cc1nc([C@H]2CCN(C(=O)Nc3ccccc3-c3c(F)cccc3F)C2)n[nH]1 562790062 LOUZTFVWYQDBND-ZDUSSCGKSA-N 383.402 4.080 0 40 GIAB O=C(c1cc2ccccc2nc1O)N1CCC(c2nc3c(s2)CCCC3)CC1 573361297 RARBIVBJGFRWTL-UHFFFAOYSA-N 393.512 4.296 0 40 GIAB CC(=O)N1CCCC[C@@H]1[C@H]1CCCN(C(=S)Nc2ccc(Cl)cc2)C1 575442844 GEMPQUZQTAHVDX-MAUKXSAKSA-N 379.957 4.150 0 40 GIAB Cc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2ccccc2Br)C1 575616886 KUBGSRNGVZORBN-CQSZACIVSA-N 384.277 4.194 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)c(C)cc1Br 604856803 ZUXHZROVWQSQFF-UHFFFAOYSA-N 391.290 4.415 0 40 GIAB CCOC(=O)c1nc2cccc(I)c2c(Cl)c1Cl 685936974 GFAQETVXVWZGJI-UHFFFAOYSA-N 396.011 4.323 0 40 GIAB Brc1ccc(Oc2ccc(I)cn2)cc1 685937097 AMDMNEBXOQZXIE-UHFFFAOYSA-N 375.991 4.241 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)O)(c2ccccc2C(F)(F)F)CC1 1565505209 BOUCVYHMBROGAR-UHFFFAOYSA-N 387.398 4.449 0 40 GIAB COc1cccc2[nH]c(C(=O)N[C@@H](C)Cc3cn(C)c4ccc(F)cc34)cc12 1637947764 WWXSKOBXCRJETJ-ZDUSSCGKSA-N 379.435 4.168 0 40 GIAB COc1ccc(NC(=O)c2sc(NC(=O)/C=C/c3ccccc3)nc2C)cc1 1376052 HQKZPNXRCGYYHE-MDWZMJQESA-N 393.468 4.364 0 40 GIAB CC(C)(C)c1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(C(C)(C)C)c1O 1487921 DTISTFQPKCMAPP-NTEUORMPSA-N 391.489 4.108 0 40 GIAB COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C(=O)O)cc1OC 2288801 GJXWHQHOTKSPIH-UHFFFAOYSA-N 385.203 4.353 0 40 GIAB COc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)c(OC)c1 2382594 VUYAHXCPCFREIL-UHFFFAOYSA-N 394.519 4.152 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)C)c(-c2ccccc2)c1=O 2439327 YXYDOHCIUVPJMZ-UHFFFAOYSA-N 381.863 4.456 0 40 GIAB COC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(C)c1O2 2713119 JVJPHHZMRQTBKK-UHFFFAOYSA-N 378.453 4.414 0 40 GIAB CCCCc1c(C)nn(-c2nnc3c(n2)[nH]c2ccc(Br)cc23)c1C 3027537 WKZCAOSPXXEESK-UHFFFAOYSA-N 399.296 4.414 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 3296046 KTSALPFRGYPAON-UHFFFAOYSA-N 398.463 4.159 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2c(Cl)cccc2Cl)cc1 3370923 IJLYCQSLGVAIPU-LLVKDONJSA-N 380.227 4.380 0 40 GIAB CCSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccccc1 4059359 ZDSBKMIWEKYTOO-UHFFFAOYSA-N 388.496 4.463 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 4293159 RUDATBOHQWOJDD-ZHVXNSBYSA-N 392.580 4.478 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC[C@@H](c1ccco1)N1CCc2ccccc21 4305034 UDAZPCGGQRZRBR-FQEVSTJZSA-N 380.875 4.396 0 40 GIAB O=C(O)c1cc(-c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)nc2ccccc12 4554342 FOXATBPISVEWCC-QZTJIDSGSA-N 398.418 4.056 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 4851472 ONGULMUHRVTVIZ-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2)cc1OC 4887916 FYVUOSONMJILCC-SEJPIABJSA-N 394.515 4.019 0 40 GIAB CCn1c(CNC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1SC 5001702 MQDYVYANYIGKMR-UHFFFAOYSA-N 393.822 4.014 0 40 GIAB COc1cc2c(cc1OC)CN(CC(=O)Nc1c(Cl)cccc1Cl)CC2 5348012 DMEPTGPQQCYRIO-UHFFFAOYSA-N 395.286 4.007 0 40 GIAB COc1ccc(C(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)cc1 5577842 QECZIMRSUSAGAU-UHFFFAOYSA-N 378.457 4.107 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1 5707712 JBOMKMGWXDZBNK-UHFFFAOYSA-N 385.460 4.450 0 40 GIAB N=C1S/C(=C/c2c[nH]nc2-c2ccc(Cl)cc2)C(=O)N1c1nccs1 5728920 YODHGRPSEKFANG-UELMBQOKSA-N 387.877 4.242 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1cc(Cl)cc(Cl)c1 6100390 PHRVVDKIUHJUSQ-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CCn1cc(-c2cc(C(=O)Nc3nc4ccccc4n3C)c3ccccc3n2)cn1 6243897 RYLBEVOXBLIFMW-UHFFFAOYSA-N 396.454 4.257 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccsc2)cc1 6679347 JRMNTEYAGGNEOF-SJKOYZFVSA-N 385.514 4.414 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccccc3Cl)n2)cc1 6849285 MPMGVBHJEDMGDK-UHFFFAOYSA-N 399.903 4.394 0 40 GIAB Cc1ccc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c(C)c1 6916849 FIVTVMNHMBRDPP-KRWDZBQOSA-N 391.558 4.056 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2ccccc2n1 6968529 CLCLNBBZHCHGEZ-UHFFFAOYSA-N 389.436 4.382 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1 7784552 BVYGEJRYOWEBQZ-UHFFFAOYSA-N 378.497 4.197 0 40 GIAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N[C@H](c1ccccc1)c1cccs1 7867112 AUAVUAKNEWIEBT-LJQANCHMSA-N 398.871 4.215 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1 7881439 VCKRAEVJKYLWEP-DOTOQJQBSA-N 399.874 4.124 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCOc2cccc3ccccc23)c2c(C)cc(C)cc21 8047823 MJGJMFISFULFHH-QFIPXVFZSA-N 388.467 4.059 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)cc1 8447114 JDFXYNYCFLGWSQ-JOCHJYFZSA-N 387.435 4.435 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(F)cc3)cc21 8959766 FXSAFBAYTBUSBQ-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB C[C@@H]1CCCCN1CCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1 9379505 FWTRAEGZKCQBFY-GOSISDBHSA-N 376.504 4.020 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)c(Cl)c1 11139620 KBEJXUWAVBYBAV-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc2c(c1)OCO2 11351747 ZYRPSDHWUUJLLT-UHFFFAOYSA-N 381.259 4.183 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2ccc3ncsc3c2)c2ccccc2S1 11421703 QZYDNNMPOOPVQS-CYBMUJFWSA-N 398.509 4.371 0 40 GIAB Cc1csc(NC(=O)CCc2cc3c(C)cc(=O)oc3cc2OC(C)C)n1 12409201 KGJBMUYUIPKOPK-UHFFFAOYSA-N 386.473 4.225 0 40 GIAB CCCN(Cc1ccc(C)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12737699 SNRHPCHWJRYYAT-VAWYXSNFSA-N 383.488 4.473 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)cc1Cl 12737743 UDEXDZHBIKIQOF-UHFFFAOYSA-N 390.915 4.339 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1 12912698 MFFGYHMQNNLQIN-UHFFFAOYSA-N 388.876 4.274 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)NCC12CC3CC(CC(C3)C1)C2 12994519 CLMMPLAEBAYGBD-UHFFFAOYSA-N 383.467 4.141 0 40 GIAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)[C@H](C)Oc1ccc(C)cc1 13005581 IAWDZZOYNWXFCM-NSHDSACASA-N 382.243 4.494 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)NC4CCCCC4)c3)cn2n1 13710926 AHZHDFXTXSNEEO-UHFFFAOYSA-N 379.464 4.168 0 40 GIAB Cc1ccc(-c2nc(-c3ccc(CCNS(C)(=O)=O)s3)cs2)c(C)c1 14103445 YEMCSKMCVYJDOZ-UHFFFAOYSA-N 392.571 4.247 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCC2)o1 15860190 BMWQCTLYQGCRRX-IBGZPJMESA-N 390.911 4.272 0 40 GIAB CC(C)C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 16122003 VMKXRRYKTTVCTM-UHFFFAOYSA-N 386.395 4.101 0 40 GIAB FC(F)(F)Oc1ccc(N/C=C/c2nnnn2-c2ccc(Cl)cc2)cc1 16427853 HZMHKLSBODPVAG-MDZDMXLPSA-N 381.745 4.297 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1Cl 17908198 LBIHZBVVFOBBJZ-ZDUSSCGKSA-N 376.909 4.131 0 40 GIAB CCn1cc(CC(=O)N2CCC(O)(c3ccccc3C)CC2)c2ccccc21 19524781 BPBIXCMKRVNSCT-UHFFFAOYSA-N 376.500 4.022 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3cnccn3)CC2)n1 19691143 YSXSBKNGHHHSRV-UHFFFAOYSA-N 376.435 4.006 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1 20484597 OQNCRIYUCXWGDJ-AWEZNQCLSA-N 375.852 4.458 0 40 GIAB C#CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc1OCC 23163410 MCAVVQQFZATXTD-LFIBNONCSA-N 380.831 4.296 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24113743 TXJCMCNICAXKNP-CQSZACIVSA-N 395.425 4.047 0 40 GIAB CCOC(=O)c1c(NC(=O)N2CCC[C@@H](C(F)(F)F)C2)sc(C)c1C 24560385 YEHJKESVFRSVNW-LLVKDONJSA-N 378.416 4.348 0 40 GIAB CCCOc1c(Cl)cc(C(=O)NCc2ccc(NC(C)=O)cc2)cc1OC 24969483 AYWZWIJXTXXBFB-UHFFFAOYSA-N 390.867 4.026 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCn1ccc2ccccc21 25275685 PJIHHXRNHCZXOO-UHFFFAOYSA-N 378.432 4.113 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1C(=O)NC1CC1 26992393 LEGFRELBSKMPGQ-UHFFFAOYSA-N 390.483 4.059 0 40 GIAB Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccccc3)cc21 28049049 XKDODFQEGMDWSS-UHFFFAOYSA-N 389.480 4.281 0 40 GIAB Cc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)N(C)C(=O)CO4)sc2c1 28403960 WTCOSQFUZVTUSX-UHFFFAOYSA-N 386.860 4.471 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)c(Cl)c1 39964153 YETICSGNGVPPDM-SFHVURJKSA-N 394.862 4.077 0 40 GIAB COc1cc([C@H](C)NC(=O)c2cc(C)nc3cc(F)ccc23)cc(OC)c1OC 40111789 WHJDGRKFNNYVPT-ZDUSSCGKSA-N 398.434 4.199 0 40 GIAB COc1ccc(CN(C(=O)Cc2csc(-n3c(C)ccc3C)n2)C2CC2)cc1 40131350 WOZGMYJJLXJGOR-UHFFFAOYSA-N 395.528 4.293 0 40 GIAB Cc1ccc(NC(=O)c2ccc(Br)c(N)c2)c(Br)c1 40296252 CDUGGFNDKOVORA-UHFFFAOYSA-N 384.071 4.355 0 40 GIAB CC[C@@H](NC(=O)c1ccc(Cn2ccnc2C)cc1)c1ccc(OC)c(OC)c1 44856878 JLVFEGCWUHSHBE-HXUWFJFHSA-N 393.487 4.138 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccccc3)CC2)c1 44911864 XKIUDYJZBJQIMJ-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)NCc1ccccc1OC(F)F 45132387 NWDYJTYXJMVTPQ-UHFFFAOYSA-N 391.462 4.129 0 40 GIAB COc1cc(NC(=O)N(C)Cc2cccc3ccccc23)ccc1NC(C)=O 47548156 HNBALSKZMPQHTG-UHFFFAOYSA-N 377.444 4.471 0 40 GIAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3c3ccsc3)c(=O)oc2c1 48248050 MBSWEHGONFANSX-LJQANCHMSA-N 397.496 4.468 0 40 GIAB CC(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(Cl)c3C)c2)cc1 49421993 BXZBBSKXKUIOEJ-UHFFFAOYSA-N 382.851 4.104 0 40 GIAB Cc1c(C(=O)N2CCC(Oc3ccccc3)CC2)cnn1-c1ccc(F)cc1 55764671 SSMONRBNKSWJQV-UHFFFAOYSA-N 379.435 4.003 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCc3ccccc32)cs1 56936532 INZNDKCEZLZWIJ-UHFFFAOYSA-N 378.457 4.048 0 40 GIAB Cc1ncc(CN(C)C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)s1 58311164 CWDRMOWQQCUHOA-UHFFFAOYSA-N 395.410 4.320 0 40 GIAB Cc1ccc(-c2noc([C@H](C)N3CCN(Cc4ccccc4F)CC3)n2)cc1 58754356 SWXZTFSPISNEPC-KRWDZBQOSA-N 380.467 4.063 0 40 GIAB COC(=O)c1c(NC(=O)c2csc(-c3cccs3)n2)sc2c1CCC2 61203259 VKCFNKLVMKNUKP-UHFFFAOYSA-N 390.511 4.461 0 40 GIAB Cc1cc2nc(SCC(=O)Nc3ccccc3C)n(CCC(C)C)c(=O)c2[nH]1 67238049 YXXZGOGIJKCXOF-UHFFFAOYSA-N 398.532 4.118 0 40 GIAB C[C@@H](CNC(=O)Nc1ccc(N2CCCCC2)cc1)N1CCc2ccccc2C1 71849586 MLKVEWZZBPUEAU-IBGZPJMESA-N 392.547 4.245 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CCN2c3ccccc3CC[C@@H]2C)cc1 72300998 GUVNOFGFABCXBE-SFHVURJKSA-N 393.531 4.339 0 40 GIAB Cc1cc(C)nc(N2CC[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)n1 72352411 PJASIOPMAZNOOT-MRXNPFEDSA-N 394.544 4.440 0 40 GIAB O=C(c1ccccc1)N1CCC[C@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390109 INPVWHCLSVOVEY-SFHVURJKSA-N 384.439 4.305 0 40 GIAB COc1cccc(CN2CCC[C@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)c1 72398573 XGORMNGAWILSHX-UGKGYDQZSA-N 395.547 4.206 0 40 GIAB COc1ccc2nc(NC(=O)N3C[C@@H](C)O[C@H](c4ccccc4)C3)sc2c1 84714092 CNORKVWJTNSCIO-DYVFJYSZSA-N 383.473 4.299 0 40 GIAB CC(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 84718320 IAHOMPMSOJMPDG-FQEVSTJZSA-N 391.496 4.427 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)C(C)(C)[C@@H](O)c2cccc(O)c2)cc1 95443953 JKRHBRRNPGBZLG-VFNWGFHPSA-N 399.487 4.147 0 40 GIAB O=C(CN[C@H](c1ccccc1)C1CCCCC1)Nc1nnc(-c2ccco2)o1 95452665 YYLRDXSNNAJJCN-LJQANCHMSA-N 380.448 4.179 0 40 GIAB COC(=O)c1cccc(NCc2nc(-c3ccc(Br)cc3)c[nH]2)c1 95457004 KAOXSDGJEDZAIM-UHFFFAOYSA-N 386.249 4.238 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCCCC2)cn1 95949400 SWCWGJBUUHXHSQ-UHFFFAOYSA-N 395.894 4.472 0 40 GIAB CC(C)c1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)nn1C 95962991 ZNCSFCNYNVDSAY-UHFFFAOYSA-N 397.866 4.097 0 40 GIAB CC(C)C[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114336 YISCNLZAUIZSOA-CYBMUJFWSA-N 380.396 4.310 0 40 GIAB biogenic C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102386239 XHQLPICLBCPDMP-CASVQKDBSA-N 395.474 4.376 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1 102711910 DIKFUFUVAVKQAA-NNIGNNQHSA-N 398.576 4.306 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104000202 FDAJFIWDCNIMPW-OKZBNKHCSA-N 390.549 4.016 0 40 GIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 138406635 HCTATWVRZKIVSZ-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCCN1CCCc2ccccc21 219323247 CKTRMJKTFXTYFF-FQEVSTJZSA-N 386.923 4.457 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@@H](c2ccco2)CC1 219425474 TZKLJHIQICFBAR-MRXNPFEDSA-N 385.407 4.384 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223062412 FPZOXAFVHXYCSZ-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB Cc1cc(NC(=S)NCCCc2ccc(F)cc2)ncc1Br 223967229 QBANRXBTJAVYTK-UHFFFAOYSA-N 382.302 4.211 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OC)c1ccc(OC)c(C)c1 224001995 RQGQBDZXSYQKBV-OAHLLOKOSA-N 383.897 4.095 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1C 224429415 RRVMOGHZRXKNAJ-WOJBJXKFSA-N 380.492 4.353 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2ccccc2F)c1C 225412826 MHEGKXYOFUUBIQ-UHFFFAOYSA-N 392.521 4.141 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225443845 IIGHXGOTXXTQQS-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCC[C@H](C)C1 225663574 BYRUINFSXVJVRO-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB COc1ccc(CNC(=O)CCc2nc(-c3cccc4ccccc34)no2)cc1 225827366 BNZJVSXVELRLJJ-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 243733144 PUQZXUDGFAXEBJ-GFCCVEGCSA-N 397.689 4.316 0 40 GIAB O=C(NC1CCC(NC(=O)OC[C@H]2CC=CCC2)CC1)OC[C@H]1CC=CCC1 255187054 BAKATBMUFWLOAO-VCAKUFKGSA-N 390.524 4.463 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4ccccc4F)C2)OC3)cc1 306139962 UFMQNABEWNEUNE-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB CCOc1c(Br)cc(CNc2cccc(C(=O)O)c2)cc1OC 319568964 LVKSOIBCWKDOCB-UHFFFAOYSA-N 380.238 4.167 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)c1ccccc1 408552920 SIQMYLFZGRJBHO-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408583736 JKNMHQGCJSZDRV-UHFFFAOYSA-N 395.912 4.227 0 40 GIAB CCOc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 408619003 FNRPTOQFFOOYMB-BAMDZGJYSA-N 385.463 4.480 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)o1 408638902 UXEKFKAAJFASTM-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)NCc3ccc(C(C)C)cc3)CC2=O)cc1 408706926 FEVWOANHMRLNSJ-FQEVSTJZSA-N 394.515 4.267 0 40 GIAB O=C(NCc1ccco1)c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408976555 GCFDMOREGZWQAQ-UHFFFAOYSA-N 383.411 4.143 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)cc1 409182841 PDNVNYRSJFVTIH-LDADJPATSA-N 380.469 4.232 0 40 GIAB O=C(OCc1cccc(Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409223440 FNKVVEJYJUYEAG-UHFFFAOYSA-N 391.810 4.498 0 40 GIAB O=C([C@H]1C[C@@H]1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 533198130 PWLLRGAKRXTUDX-RTWAWAEBSA-N 386.499 4.235 0 40 GIAB O=C1CC[C@@H](c2cccc(NC(=O)N3CCCn4c(cc5ccccc54)C3)c2)N1 557158684 VZEAXFGHYHCNGM-FQEVSTJZSA-N 388.471 4.030 0 40 GIAB CC(C)c1ccc(C2(O)CCC(N[C@@H]3CCC(=O)N[C@H]3C(C)(C)C)CC2)cc1 585081799 DIIRTLTVBXXCNT-VIXZBYKASA-N 386.580 4.223 0 40 GIAB Cc1cc(C(=O)NCCc2cccc(-c3ccccc3)c2)n(C2CCOCC2)n1 626107773 ZXZWHHSUIZRKLX-UHFFFAOYSA-N 389.499 4.183 0 40 GIAB COCCNC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2c(C)cccc2C)c1 667072557 IYYZYCDTHRPQNJ-FQEVSTJZSA-N 395.503 4.049 0 40 GIAB O=C1CCC2(CCN(Cc3ccc(F)c(F)c3)CC2)N1Cc1cccc(F)c1 1204224143 NBEQCCOFRSZIOU-UHFFFAOYSA-N 388.433 4.261 0 40 GIAB COc1cccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 628938 XKXRDHDBSVLVFT-OAQYLSRUSA-N 380.469 4.010 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N4CCC(C)CC4)n3c2c1 877195 FRPFYYSIHUUWCF-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB COc1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1 937466 XXVMMBZFYPOATG-UHFFFAOYSA-N 396.497 4.197 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc4c(C)cccc4cc3c2N)cc1 1342886 DEHISTUJNQIWPT-UHFFFAOYSA-N 377.469 4.279 0 40 GIAB CCOc1ccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)cc1 1354100 VCPVDBHFZFYZOB-UHFFFAOYSA-N 377.444 4.248 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1 1381699 QALGIHAJTDJKIF-UHFFFAOYSA-N 398.941 4.297 0 40 GIAB O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)C1CCCCC1 2199804 IIIXAOLEZPHWRO-UHFFFAOYSA-N 385.471 4.141 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1csc2c1CC[C@@H](C)C2 2636513 NRLFLFHHEZVMOS-LLVKDONJSA-N 393.892 4.330 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)NC(c1ccccc1)c1ccccc1 2664578 UYVPXVYIXUTWSM-UHFFFAOYSA-N 385.419 4.078 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccccc1 2704012 VZKFPMCETILBLT-OAQYLSRUSA-N 383.403 4.244 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)NC(c3ccccc3)c3ccccc3)ccc12 3337870 MXJKKIZAJKSHLE-UHFFFAOYSA-N 399.446 4.386 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)NC3CCCCC3)s2)cc1 3461540 WDPRLCCGKVDZGM-UHFFFAOYSA-N 376.551 4.385 0 40 GIAB Cc1c(CCC(=O)NCC(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 4090094 ZNRJQKOWCXZWMN-UHFFFAOYSA-N 381.472 4.431 0 40 GIAB biogenic COc1ccc(-c2nnc3ccc(SCc4cccc(C)c4)nn23)cc1OC 4165176 NZSXNQMDGATNTP-UHFFFAOYSA-N 392.484 4.409 0 40 GIAB COCC(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12 4342012 ZXTQRUMDUJWPBH-UHFFFAOYSA-N 376.771 4.063 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)o2)[C@@H]1C 5324589 LSELYNHNNZHEKN-VLXAULBPSA-N 377.485 4.297 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(N2CCCCS2(=O)=O)c1 5439205 ORBDYKJKMUZOCJ-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1ccccc1Br 5485678 SKNDULRLNAFCCE-KONDSOJQSA-N 397.316 4.476 0 40 GIAB C[C@@H](Sc1nc(-c2cccnc2)n[nH]1)C(=O)Nc1cccc2ccccc12 5487377 HJWPXPSCOLBOLN-CYBMUJFWSA-N 375.457 4.139 0 40 GIAB CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc(C)c(C)c2c1=O 5571545 FLHGGUQJTZVDPM-UHFFFAOYSA-N 398.513 4.437 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CSc2nncn2-c2ccccc2F)cc1 6129384 ZMTXITFKVUWNQP-UHFFFAOYSA-N 384.480 4.435 0 40 GIAB CN(C)c1ccc(C2=NNC(c3cccnc3)=Nc3ccc(Cl)cc32)cc1 6135806 KCKHCWJOSCJNMP-UHFFFAOYSA-N 375.863 4.235 0 40 GIAB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccco1 6348094 JDMFMCPWACAFTB-UHFFFAOYSA-N 397.471 4.050 0 40 GIAB Cc1c(CC(=O)Nc2ccccn2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 6719287 JKKKIZCSSUMFPF-UHFFFAOYSA-N 388.423 4.303 0 40 GIAB CC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 6789649 YURXKFIBOOSXOT-HXUWFJFHSA-N 375.852 4.004 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1nc(-c2ccc3c(c2)OCO3)cs1 6993817 GSKYWYFFXREVTI-UHFFFAOYSA-N 377.425 4.201 0 40 GIAB Cc1nc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n(C2CCCC2)c1C 7178794 CKSMVXJOKQBAMA-OAHLLOKOSA-N 398.532 4.081 0 40 GIAB COc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)c(OC)cc1Cl 7965293 NAMGBACIKBXNFG-UHFFFAOYSA-N 393.852 4.040 0 40 GIAB CCOC(=O)c1c(NC(=O)c2sc(C)nc2C)sc2c1CC[C@@H](C)C2 7995428 MLBUFVUICFHIDE-SECBINFHSA-N 378.519 4.375 0 40 GIAB COCCn1c(S[C@@H](C)C(=O)NC2CCCCCC2)nc2ccccc21 8136012 ZXAYMYPTOJPKSF-HNNXBMFYSA-N 375.538 4.002 0 40 GIAB CCOc1cc(CNn2cn[nH]c2=S)ccc1OCc1ccccc1Cl 8254723 MCJDTZDQSSFCLI-UHFFFAOYSA-N 390.896 4.315 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(C)C 8496081 KMLTXPDVMKOGFA-UHFFFAOYSA-N 393.574 4.339 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1 8704756 OAPWADZLGGLRNO-UHFFFAOYSA-N 379.807 4.136 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)COc2ccc(C(C)=O)cc2)cc1 8718733 SBMOHVSLCVKUMJ-JOCHJYFZSA-N 381.472 4.421 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 8959356 VMEQUKSFLHXRKJ-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB CC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)C2(c3ccccc3)CCCC2)s1 9057932 VHBULRNZNPVMKO-HNNXBMFYSA-N 399.512 4.011 0 40 GIAB CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1OC(=O)c1cccc(Cl)c1 9059803 CYEUVLZGHCZETO-UHFFFAOYSA-N 380.835 4.492 0 40 GIAB O=C(Nc1ccc(Br)cc1F)C1CCN(Cc2ccccc2)CC1 9062839 SNLUFKPRFJMPLW-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB COC(=O)C1CCN(C(=O)[C@@H](C)c2ccc3c(c2)[nH]c2ccc(Cl)cc23)CC1 9530534 PMJCNPXOFIBROL-ZDUSSCGKSA-N 398.890 4.490 0 40 GIAB CC(C)(C)c1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)cc1 10326192 HZZZABYZRDUVHQ-UHFFFAOYSA-N 394.924 4.042 0 40 GIAB O=C(Cc1ccc2c(c1)CCO2)Nc1nc(-c2c[nH]c3ccccc23)cs1 11811933 JQYYCZLMYOQXCA-UHFFFAOYSA-N 375.453 4.408 0 40 GIAB Cc1ccc(C2=NO[C@@H](CC3(C(=O)NCc4cccs4)CCOCC3)C2)cc1 12157016 FVUIVTOWKKWVKE-GOSISDBHSA-N 398.528 4.053 0 40 GIAB Cc1ccccc1Nc1nc(CSc2nnnn2-c2ccc(O)cc2)cs1 12548875 AHONEURKLJGXJL-UHFFFAOYSA-N 396.501 4.169 0 40 GIAB O=C(Nc1cccc2cccnc12)c1nn(-c2ccccc2)c(=O)c2ccccc12 12784937 OOZDUEBEOKAXIH-UHFFFAOYSA-N 392.418 4.186 0 40 GIAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(-c2ccccc2)cc1 12858322 QPHPWPNFANPFCH-QHCPKHFHSA-N 395.462 4.498 0 40 GIAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2sccc2[C@@H]1c1ccccc1 12917654 RCUFSLIVIIKLRD-QFIPXVFZSA-N 386.476 4.378 0 40 GIAB C[C@@H](NC(=O)CN1CCC(c2ccc(O)cc2)CC1)c1cc2ccccc2o1 12920723 VWKQWBFNSMINDA-MRXNPFEDSA-N 378.472 4.195 0 40 GIAB CCc1ccc([C@@H](NC(=O)Cc2ccc(N3CCCC3=O)cc2)C(C)C)cc1 12927522 BUBMUFBGRWBPDE-DEOSSOPVSA-N 378.516 4.432 0 40 GIAB COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1 12976083 MNRKVXNDIZUMQY-JOCHJYFZSA-N 378.497 4.343 0 40 GIAB COc1ccccc1C(=O)NCC(=O)Nc1ccccc1Oc1ccc(C)cc1 13008656 VNCNYBNVMUDQDG-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB O=C(Cc1ccc2ccccc2c1)Nc1ccc(Br)cc1C(=O)O 13178536 QFNJKWXZJBKUNM-UHFFFAOYSA-N 384.229 4.482 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(c1cccc(C)n1)C3=O 13228268 YGKJIBLNCCEUCV-NRFANRHFSA-N 398.418 4.260 0 40 GIAB COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(OC)c(OC)c2)cc(O)c1OC 14437599 RLRKIWSBYUZHIJ-OKILXGFUSA-N 390.476 4.190 0 40 GIAB biogenic,in-vitro CCCCOC(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 17270542 NBXMFSNTCWJORD-UHFFFAOYSA-N 398.484 4.049 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)c2)C1 19234935 XYDJPDCKVZXGRA-AREMUKBSSA-N 399.538 4.238 0 40 GIAB CC(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(=O)NC(C)C)C1 19448659 PSBLRTMWWQEVEB-JOCHJYFZSA-N 384.545 4.111 0 40 GIAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C4CC4)C3)noc2n1 19451996 IKYONLRPLXBMDN-GFCCVEGCSA-N 381.398 4.481 0 40 GIAB CCC(=O)N1CCC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N(C)C)C1 19498590 KRPXXWYDVVKCID-XMMPIXPASA-N 378.516 4.003 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(F)c(F)c1 19570945 KZWYZUBUKDYQHW-IBGZPJMESA-N 397.425 4.026 0 40 GIAB Cc1onc(-c2ccc(Cl)cc2)c1C(=O)Nc1nc(-c2cnn(C)c2)cs1 19718256 BLMAPZNPVCPBEZ-UHFFFAOYSA-N 399.863 4.413 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cc1Br 20142348 IGQWTSWORSISRN-UHFFFAOYSA-N 398.640 4.452 0 40 GIAB CCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3 20191137 NMDSMUSPWCWEKS-UHFFFAOYSA-N 397.548 4.167 0 40 GIAB CCOc1c(Br)cc(F)cc1NCC(=O)Nc1cccc(OC)c1 24830081 DWPMYLNQRBREPJ-UHFFFAOYSA-N 397.244 4.046 0 40 GIAB CSc1nc(C)c(CCC(=O)NCCCO[C@@H](C)c2ccccc2)c(C)n1 24836783 PYZZRLUBROSJMF-KRWDZBQOSA-N 387.549 4.032 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3nnc(CC(C)C)s3)cc2)cs1 25445410 RWQZYSAZYAYNJO-UHFFFAOYSA-N 388.518 4.333 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Br)cc2)c2cccnc12 28291739 XBZQKRHZUHJJAW-UHFFFAOYSA-N 387.233 4.023 0 40 GIAB COc1ccc(-c2n[nH]cc2[C@@H]2Nc3ccccc3C(=O)N2CC(C)C)cc1 28795539 KIGVJKUFSCJUGP-OAQYLSRUSA-N 376.460 4.308 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2cccs2)cc1OC 32719109 XIKWXGYGHYUZMY-UHFFFAOYSA-N 395.480 4.269 0 40 GIAB O=C(Nc1cc(Cl)cc2cccnc12)[C@H]1CCCN1C(=O)c1ccccc1 32760889 MJWLIDYRWKSWIQ-GOSISDBHSA-N 379.847 4.132 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)N1CCC(c2c[nH]c3ccccc23)CC1 32882699 QREIUPKAYSZICS-UHFFFAOYSA-N 376.456 4.235 0 40 GIAB Cc1csc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)n1 40073428 IJDXDVJXPNBWEV-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB Cc1nc(S)sc1CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 43778694 XBMPOAAQTFQHNH-SFHVURJKSA-N 380.538 4.457 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N1CCN(c2cccc(C)c2C)CC1 44949385 QCPIXFCSFJJCDI-JOCHJYFZSA-N 380.532 4.426 0 40 GIAB CCCCNC(=O)COc1ccccc1-c1nc(-c2ccccc2Cl)no1 46012332 XUKNWQQKWBAZFL-UHFFFAOYSA-N 385.851 4.352 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(N2CCC(C)=N2)cc1)c1ccsc1 48326777 QJXPGJHILIROAE-HXUWFJFHSA-N 384.549 4.147 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 48368338 ALEZUJNZZXDKCM-MRXNPFEDSA-N 392.430 4.162 0 40 GIAB O=C(NCc1cccs1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 49005976 PWKIFIWPDZCMMP-UHFFFAOYSA-N 394.500 4.251 0 40 GIAB Cc1cc(C)c2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2c1 54106047 VQCOSGGXCXSXQE-UHFFFAOYSA-N 382.891 4.385 0 40 GIAB biogenic O=C(Nc1ccccc1N1CCCCC1)N1CCN(Cc2ccsc2)CC1 57858340 CFIBXUIPKRIENO-UHFFFAOYSA-N 384.549 4.088 0 40 GIAB COc1ccc2c(c1)OC[C@H](C(=O)Nc1cccc(C(=O)c3ccccc3)c1)C2 60345922 KXXZKIPGRBOUMS-LJQANCHMSA-N 387.435 4.116 0 40 GIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc(C)cc2C)c1 67246383 WPHKOIPLKBMZHF-UHFFFAOYSA-N 390.487 4.168 0 40 GIAB O=S(=O)(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccc(Cl)cc1 71279315 HFSKNYTVXZBMNQ-UHFFFAOYSA-N 384.848 4.079 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC[C@H](OC)C1)c1nc2cccnc2n1C(C)C 72342224 WTPIMVBSPBFFDA-VXNCWWDNSA-N 386.540 4.421 0 40 GIAB CC(=O)Nc1ccc(CN2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1 72347903 WVJBXKWBQMIMIW-UHFFFAOYSA-N 399.878 4.043 0 40 GIAB O=C(c1cc(C2CC2)[nH]n1)N1CCC[C@H](Cc2nc(C3CCCCCC3)no2)C1 89761980 ZPZPHPAKBYVUCD-OAHLLOKOSA-N 397.523 4.203 0 40 GIAB COC(=O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3Cc2cccs2)cc1 95479377 SUYIEXMESQCXCG-QGZVFWFLSA-N 399.497 4.204 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21 96053052 VNGWBKKZMQIKHU-NRFANRHFSA-N 391.559 4.361 0 40 GIAB COc1cccc(-c2ccc3c([C@H]4CCCN4Cc4ccncc4)nnn3c2)c1 96156570 SEUNLFWYSOAHBU-OAQYLSRUSA-N 385.471 4.137 0 40 GIAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 96583570 VGJLTXFFZNSFSL-LDADJPATSA-N 380.469 4.485 0 40 GIAB COc1ccc(Cl)c2ccc(/C=C3\NC(=S)N(c4ccccc4)C3=O)nc12 101179096 ZBNBRBWAQXBLMF-WJDWOHSUSA-N 395.871 4.159 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 102070973 RLDUFYDUJCVINX-ZNZDAUKMSA-N 397.858 4.485 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102619299 WQBGYEHHLWDJIU-LPTSXCQYSA-N 377.838 4.195 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4ccccc4F)C3=C(O)C2)cc1 102624575 DOBJQVRWNKWVDX-QKKBWIMNSA-N 390.418 4.491 0 40 GIAB C[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C 108319286 QHQZLLNWULXNRK-CKJXQJPGSA-N 381.472 4.299 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219322333 XQKDAANGNGSGHP-MRXNPFEDSA-N 385.851 4.172 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225013667 CEHAJNSEIKTKOP-RTBURBONSA-N 398.572 4.419 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225248058 HQUCWBLQYRPLBP-QHCPKHFHSA-N 392.543 4.485 0 40 GIAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C 225453991 GPIBVJMSCWZYOA-LJQANCHMSA-N 398.572 4.170 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NCc3cccnc3-c3ccsc3)c2O1 225645498 GUEVHQNNFUNGNI-UHFFFAOYSA-N 394.496 4.219 0 40 GIAB COc1cc(N)cc(Cl)c1NC(=O)c1cc(Cl)cc(Cl)c1OC 227146970 NMXGQDYFGQQJLW-UHFFFAOYSA-N 375.639 4.499 0 40 GIAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4cnc(C)cn4)C3)c2)cc1 257244842 INAQTMPSXWYQFB-GOSISDBHSA-N 387.487 4.170 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2cccc(OC)c2F)O[C@@H]2C[C@H](C)CC[C@H]21 257294519 QUNPWKSVPACYFP-BYXQHVMRSA-N 393.499 4.012 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408547550 ZQXAQRBIKICVOR-QGZVFWFLSA-N 388.533 4.331 0 40 GIAB CCOc1ccccc1C(=O)N1CCC[C@@H]1c1nc(Cc2ccccc2F)no1 585084020 WFWVPSCBTXVVME-GOSISDBHSA-N 395.434 4.176 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)s1)C1(c2ccc(F)cc2)CC1 585148224 SKBDBMURPNQRMY-OAHLLOKOSA-N 387.501 4.497 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1 1130665601 AFTWYKSAVCRFBE-UHFFFAOYSA-N 383.407 4.336 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)NC1CCC(C(C)(C)CC)CC1 1532645432 VQQYYDNHLRFYRD-UGXKVIGPSA-N 379.589 4.318 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NCC1CCN(CC(F)(F)F)CC1 1537325663 QSHYGESZKANTDF-UHFFFAOYSA-N 394.437 4.243 0 40 GIAB CC(C)c1ncc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615124114 CXOIHEPJYZFJRF-HSZRJFAPSA-N 396.510 4.403 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 841768 SHWNDZCZJYGOQM-RGEXLXHISA-N 378.453 4.166 0 40 GIAB O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc(Br)o1 1003761 LKZDAFKFUMXTFE-UHFFFAOYSA-N 394.077 4.476 0 40 GIAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2ccccc2)c1 1006483 SOQRIIYMGFGDSA-UHFFFAOYSA-N 390.439 4.355 0 40 GIAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@@H]1C 2478160 QNILTZHUMRJACP-STQMWFEESA-N 380.410 4.484 0 40 GIAB O=C(Nc1c(F)cccc1F)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725351 ONJWNFZSIGEDET-HNNXBMFYSA-N 394.683 4.427 0 40 GIAB O=C1O[C@H](C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc21 2888252 TWBSWNWZRVPEHG-KRWDZBQOSA-N 398.871 4.108 0 40 GIAB COc1ccc(OC(F)(F)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 3116785 YEBPMFWCYJKLSF-UHFFFAOYSA-N 377.265 4.204 0 40 GIAB COc1cc2c(cc1NC(=O)COC(=O)Cc1cccs1)oc1ccccc12 3229173 SENBWZQGYBCFLL-UHFFFAOYSA-N 395.436 4.381 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)no1 3461136 ZVVDDJWUVNQSCI-UHFFFAOYSA-N 393.424 4.055 0 40 GIAB Cc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088163 GLCGEJDFLXYRLA-JOCHJYFZSA-N 375.541 4.319 0 40 GIAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)c1 4359677 QYSAOFDXZOHXNN-UHFFFAOYSA-N 383.517 4.212 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)c3ccc(Cl)cc3)c2=O)c1 4484283 VHQPPMJARUVJNG-UHFFFAOYSA-N 384.888 4.478 0 40 GIAB Cc1cccc(-n2c(C)nnc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 4500584 YSFXXTXCGXGFPI-UHFFFAOYSA-N 396.560 4.061 0 40 GIAB CCOC(=O)C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC)cc1 4653355 YQTRBGDCONVNMJ-LZGZYFLISA-N 385.504 4.022 0 40 GIAB Cc1cccc(C(=O)NCCNc2nc(C)nc3sc4c(c23)CCCC4)c1 4848564 CQQWPMZAJDXMNU-UHFFFAOYSA-N 380.517 4.029 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccccc2OC)cc1 4854483 JRQMJXHTPLPULJ-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1 5015159 AOTSRHFLPBMXOF-GFCCVEGCSA-N 397.891 4.469 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2F)c(OC)c1 5256018 LNNNPIVZGHSARF-NRFANRHFSA-N 395.434 4.282 0 40 GIAB CC(C)c1n[nH]c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 5862173 QSTYTHAOOSNJFM-UHFFFAOYSA-N 378.807 4.331 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 6251328 YSWBFSXZMJEMNK-UHFFFAOYSA-N 389.691 4.408 0 40 GIAB O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br 6314983 SGPZZMHWNMQARS-UHFFFAOYSA-N 395.105 4.234 0 40 GIAB COc1cccc(NC2=NN=C(c3cc(C)n(C[C@@H]4CCCO4)c3C)CS2)c1 6367535 YSZVLAGTIXGDCQ-SFHVURJKSA-N 398.532 4.212 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1 6457640 XMHQAOSQGDDZSB-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB O=C(Nc1ccccc1C(=O)N[C@@H]1CCSc2ccccc21)c1ccco1 6649188 FDSNNQCGACBFOQ-QGZVFWFLSA-N 378.453 4.499 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)Sc3ccc(C)cc3)CC2)cc1 7182950 OQMZFRBUEFCJOW-SFHVURJKSA-N 382.529 4.027 0 40 GIAB CC(C)(C)c1ccc(SCC(=O)Nc2ccccc2SCC(N)=O)cc1 7917894 BBLYUFIDKHDRBH-UHFFFAOYSA-N 388.558 4.292 0 40 GIAB CSCc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)oc2ccccc12 8071739 FNWKRDHUAXSTIW-BBRMVZONSA-N 375.490 4.148 0 40 GIAB CC1CCN(C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1 8429753 HUALIIHPSKIWGU-FQEVSTJZSA-N 384.907 4.460 0 40 GIAB Cc1cccc(C(=O)Nc2cnc3sc4c(n3c2=O)CC[C@@H](C(C)(C)C)C4)c1 9029116 ZOJFDAALGNEODQ-OAHLLOKOSA-N 395.528 4.468 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCc1c[nH]c2ccccc12 9419880 DHMRSKAJBDYAPX-UHFFFAOYSA-N 394.862 4.163 0 40 GIAB CC(C)CCNC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 9784863 QHOSRMMWFCJKQR-UHFFFAOYSA-N 380.901 4.145 0 40 GIAB C[C@@H](CNC(=O)c1cncn1-c1ccccc1)c1nc2ccccc2n1C(F)F 10639989 KBJNDBZRVZRLJW-AWEZNQCLSA-N 395.413 4.151 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCCC1=O 10788998 RGZHESJLCINJJR-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)Nc1cccc(NC(=O)c2ccco2)c1 11360762 JGXVFYDWWPASDX-UHFFFAOYSA-N 376.412 4.038 0 40 GIAB CCn1ccnc1SCC(=O)N(Cc1cccs1)c1ccc(OC)cc1 11605647 BPRBXOCHEICHMX-UHFFFAOYSA-N 387.530 4.299 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1 12111308 WELLFYSPCCBEIW-CYBMUJFWSA-N 385.395 4.071 0 40 GIAB Cc1cc2nc([C@H]3CCCN3C(=O)c3cc(-c4ccco4)n[nH]3)[nH]c2cc1C 12116114 JCSSEGUAGHXSKG-GOSISDBHSA-N 375.432 4.140 0 40 GIAB Cc1cc(C)n(CCNc2ncc(-c3ccccn3)c(-c3cccs3)n2)n1 12223001 OQBVTTUQYUKPNB-UHFFFAOYSA-N 376.489 4.193 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)CCc2ccccc2)C1 12238434 IKCWWJCMSQTCEV-HXUWFJFHSA-N 386.499 4.301 0 40 GIAB Cc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)O2)CCC3 12296581 ZMYNQDCJYIIHHJ-LJQANCHMSA-N 389.451 4.363 0 40 GIAB biogenic O=C(Nc1nc(CN2CCCCC2)cs1)c1ccc(Br)cc1F 12793371 ITTQSMKGDRWHEW-UHFFFAOYSA-N 398.301 4.283 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]3CCCC[C@H]32)CC1 12793843 SLMSJWSAAQTWLJ-OXQOHEQNSA-N 388.939 4.373 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 12884637 WWXNZZXNKSKYFX-UHFFFAOYSA-N 389.499 4.094 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c(OC)c1 12925932 KCNHMFMPGDEAKP-UHFFFAOYSA-N 379.372 4.061 0 40 GIAB COc1ccc([C@@H](NC(=O)/C=C\c2ccco2)c2ccc(OC)c(OC)c2)cc1 13124113 QHUZYYMRLOAKCM-GQZPPLQUSA-N 393.439 4.224 0 40 GIAB CC[C@H]1CN(Cc2ccccc2)Cc2cc3c(OC)ccc(OC)c3nc2O1 13563878 OSIKTAUNNDFXKF-SFHVURJKSA-N 378.472 4.425 0 40 GIAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 13990017 JUDMKCUKPABDDM-UHFFFAOYSA-N 394.924 4.403 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 14002897 XJMMTBAWGAVJPA-GOSISDBHSA-N 380.488 4.417 0 40 GIAB O=C(Nc1cccc2cccnc12)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 14516699 ZKUAAIHREIKVPE-UHFFFAOYSA-N 393.874 4.379 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(-c3ccccc3OC)no2)c1 15312615 RYEHGOHELLPSCN-SFHVURJKSA-N 395.459 4.100 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2)o1 15881442 AIVBXIDTJMNLIV-UHFFFAOYSA-N 378.407 4.422 0 40 GIAB COc1cc(C)ccc1CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1CCCN2C(C)=O 19134127 DFWAZJFNTOVQKS-CQOQZXRMSA-N 396.506 4.122 0 40 GIAB Cc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)C3CCCC3)c3ccccn3)C2)n1 19236201 OVKDWHDBSHTJCI-NFBKMPQASA-N 392.547 4.045 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)CCC1CCCC1 19570930 TYTXTYGBPPHBJY-HXUWFJFHSA-N 381.520 4.404 0 40 GIAB COc1ccc(-c2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1 19897307 PQBKVVJXLHWGCY-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc(-c2ccccc2)on1)c1ccc(Cl)cc1 21840761 WGOKGSSCWBPCRB-LJQANCHMSA-N 392.846 4.248 0 40 GIAB O=C(COc1ccccc1)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22907720 SERBJDHHKYIDIF-OAQYLSRUSA-N 392.524 4.043 0 40 GIAB CC(=O)c1ccc(OC(=O)c2cc(C3CC3)nc3c2nc2n3CCCCC2)cc1 24754167 ILJPEJLNRHVLSI-UHFFFAOYSA-N 389.455 4.457 0 40 GIAB Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)c1 26882774 HNRYTBWWUDLQDN-UHFFFAOYSA-N 391.920 4.240 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccccc2Br)cc1C 27664347 PBDOQVYXJZJLOF-UHFFFAOYSA-N 388.221 4.068 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CCCC2)cc1 27990325 RCAPPHDFNSTYES-IBGZPJMESA-N 387.321 4.324 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccccc1 28085816 SHNQDNPJNTWJFY-JLTOFOAXSA-N 384.863 4.221 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1I 31713574 FDVZCVFRFLEJEH-UHFFFAOYSA-N 393.558 4.475 0 40 GIAB C[C@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1 32752893 MQIXFWGKPCWDRH-LBPRGKRZSA-N 380.448 4.220 0 40 GIAB CSc1ccc(CSCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 32907798 UOUVJINLYDRNLS-AWEZNQCLSA-N 389.542 4.290 0 40 GIAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(Br)cc4)cn1c23 33088862 QMQFILYDBGIKBD-LLVKDONJSA-N 383.245 4.133 0 40 GIAB COc1cc(-c2nc3cc(C)ccn3c2Nc2ccc3c(c2)OCO3)ccc1O 35615871 GOFFJMAHMJODQM-UHFFFAOYSA-N 389.411 4.496 0 40 GIAB CCOC(=O)[C@@H]1CCCN(c2c(C(=O)c3ccccc3)cnc3ccccc23)C1 36058108 AEALXMXNXIICRD-GOSISDBHSA-N 388.467 4.245 0 40 GIAB CCn1nc(-c2nn3c(Cc4c(Cl)cccc4Cl)nnc3s2)cc1C 36364876 QLGFDDOEFFFODC-UHFFFAOYSA-N 393.303 4.275 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)c(OC)c1 38834636 LLNYQYIQPIFVEO-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCCc1cccc2ccccc12 41421445 XIYSOMSZINEFAX-HXUWFJFHSA-N 376.481 4.002 0 40 GIAB COc1ccccc1CCCNC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 44906715 KWRKHDHILSYTQH-IBGZPJMESA-N 380.532 4.290 0 40 GIAB CC(C)Nc1ccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cn1 48311476 RFCAHKHURGZOGM-UHFFFAOYSA-N 397.429 4.107 0 40 GIAB Cc1oc(C)c(C(=O)N[C@@H](C)c2cc3c(cc2Br)OCCO3)c1C 48375043 GVZPJWYQDONNFM-JTQLQIEISA-N 394.265 4.230 0 40 GIAB Cc1cccc2nc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cn12 55396629 YNHQTNPHUIZPHJ-UHFFFAOYSA-N 376.441 4.209 0 40 GIAB Cc1ncsc1C(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 55404408 WMAMBZHHSJNYSM-QGZVFWFLSA-N 380.448 4.112 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C[S@](=O)Cc1cccc(F)c1 64828933 RGNJWKBSMKMIQO-VWLOTQADSA-N 376.884 4.481 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2 71280245 LIHLNQIALIEVOK-KRWDZBQOSA-N 398.532 4.219 0 40 GIAB O=C(CN1CCC[C@H]1c1cccc(Cc2ccccc2Cl)n1)N1CCCC1 72357651 YNUXBPQMEDDOIS-NRFANRHFSA-N 383.923 4.085 0 40 GIAB COc1cccc(Cc2cccc([C@H]3CCCN3C(=O)c3scnc3C)n2)c1 72358084 FXJQYWWLIATNNR-HXUWFJFHSA-N 393.512 4.423 0 40 GIAB COc1ccccc1OCc1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1 80346182 WVOUDMKMERUDKE-UHFFFAOYSA-N 396.516 4.241 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)N[C@H](C)c1cccc(Br)c1 95948619 OBEGAEUUDGTEFT-VERVWZFWSA-N 380.307 4.068 0 40 GIAB C[C@H](NC1(CNC(=O)c2csc3c2CCCC3)CCOCC1)c1ccccc1 95959172 UFTQNONQLGEAPZ-KRWDZBQOSA-N 398.572 4.257 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)N(C)C)c2ccccc2O3)s1 96053155 LFFIFESIRNWHAP-SFHVURJKSA-N 398.572 4.436 0 40 GIAB Cc1ccccc1-n1nnnc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 102206332 BMKWXGZUJBKZBO-QILLFSRXSA-N 388.537 4.067 0 40 GIAB CCNC(=O)c1cc(Br)c(OCc2ccccc2)c(OCC)c1 107780688 ZYTKRQNPIFTIRD-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB COCCn1c(C)c(C)c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1C 222637776 SVNXKYFPMAQUBX-CJMONDIMSA-N 384.549 4.044 0 40 GIAB COc1ccc(CSCC(=O)NCc2cccc(CN3CCCCC3)c2)cc1 224646226 RKLWTDIJCJCDGX-UHFFFAOYSA-N 398.572 4.231 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1 224677073 ZMMFAPTVTIQREE-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NCCCc2cccc3ccccc23)cc1 225809420 IBZFZOQARJYVQQ-UHFFFAOYSA-N 391.540 4.461 0 40 GIAB O=C(c1cccnc1)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](Cc2ccccc2)C1 257300839 RVWNKAOJDQXIAZ-NZQKXSOJSA-N 389.474 4.406 0 40 GIAB COc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(Cl)cc1 408587682 SZYJPTZRMJWYRR-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB CCCCCNC(=O)c1cc2c(N3CCCCC3)nc(SC)nc2s1 408617547 COSFTCFLMROYHO-UHFFFAOYSA-N 378.567 4.324 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccccc2F)cc1 408626098 LUIBLPWMDBRHIP-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408707317 JCAADSDJSOZRCJ-AWEZNQCLSA-N 389.282 4.474 0 40 GIAB COc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(F)cc2)C1=O 409018594 HUCGTKUHNYIYDI-UNOMPAQXSA-N 376.387 4.080 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(C)n1-c1ccc(C)c(C)c1 409096776 KNMYVZWILRYPJB-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 409164249 FNOMMGAJFAIIEI-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc(F)cc2)n1C 409352077 WBDRQMASHQZWKZ-GOSISDBHSA-N 398.507 4.374 0 40 GIAB O=C(NCCc1ccc2c[nH]nc2c1)N1CCc2c(ccc(Cl)c2Cl)C1 504961091 BMOJYGIYBMGIHW-UHFFFAOYSA-N 389.286 4.180 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2cn(C)nc2C2CCCCC2)C2CC2)cn1 529110614 ZGIXFJHGDQHWPC-LJQANCHMSA-N 383.496 4.144 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1 585084482 WLCPDICJECQWPM-FPOVZHCZSA-N 398.528 4.140 0 40 GIAB CCS(=O)(=O)c1ccc([C@H](C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1 671597309 BJDSCCUZNVNQIG-KRWDZBQOSA-N 385.529 4.088 0 40 GIAB c1cc2sc(N3CCC(COc4cc(C5CCC5)ncn4)CC3)nc2cn1 1775970240 IXQBJONHNGQTLR-UHFFFAOYSA-N 381.505 4.044 0 40 GIAB CC(C)NC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2Cl)CC1 2055759423 YLWKOJKCANGZJF-UHFFFAOYSA-N 385.939 4.311 0 40 GIAB CCOc1ccc(CN2CCC(C(=O)N(CC)Cc3ccccc3)CC2)cc1 819283 WERJHGHWAYRKCZ-UHFFFAOYSA-N 380.532 4.346 0 40 GIAB COc1ccc2nc(C)cc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2c1 915662 CVCPOXDUBFUXBG-UHFFFAOYSA-N 380.469 4.485 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Nc1ccc(F)cc1 1013099 GZJACVOTKXKEJW-DHDCSXOGSA-N 390.823 4.154 0 40 GIAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)c1 1074429 UZZZDXIHCRKRAD-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)OC(C)(C)C)cccc2c1=O 2637263 LFQPTVHTRKQIRH-UHFFFAOYSA-N 394.423 4.267 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)cc(C)c2)c1 3204307 RYNWVEODBXLOHC-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(C)c(C)c2)c2ccco2)cc1 4519070 MAWBRGXNTBRCOA-OAQYLSRUSA-N 397.496 4.150 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccs3)c3ccccc32)cc1 4525631 MYHQGKUFUGQXDZ-QFIPXVFZSA-N 377.465 4.064 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(SCC)s2)c1C 5450482 WUZZOEORMGKALW-JTQLQIEISA-N 399.563 4.135 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)NC(=O)N1 5785125 IFBWAUMUDWTRJW-INIZCTEOSA-N 393.340 4.111 0 40 GIAB c1ccc(CCNc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)nc1 6510167 NFUMEUJBGHLSDX-UHFFFAOYSA-N 393.560 4.216 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 6831492 JNDGTMMIXQTKMD-UHFFFAOYSA-N 391.298 4.087 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(N)=S)cc1 6911861 DNFCHNPCKCWREO-SECBINFHSA-N 384.288 4.055 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc2ccccc12 7053586 ZRDMKTBUUYEFDK-UHFFFAOYSA-N 392.274 4.412 0 40 GIAB COc1ccccc1[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)N(C)C 7671209 JEPZVYVMXSFWIS-QFIPXVFZSA-N 388.511 4.246 0 40 GIAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1ccc2ccccc2c1 8564796 BRXXYLPAODFSAN-UHFFFAOYSA-N 398.553 4.158 0 40 GIAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 8673894 DRSSILHZVSOTPE-UHFFFAOYSA-N 390.461 4.343 0 40 GIAB COc1cc(NC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)cc(OC)c1OC 8725253 HFEPAZRRSOKROC-UHFFFAOYSA-N 387.823 4.008 0 40 GIAB CCc1cccc(C)c1NC(=O)c1sccc1S(=O)(=O)N1CCCCC1 8748781 ZCXJXCBDFSXMCC-UHFFFAOYSA-N 392.546 4.046 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(N3CCC(C)CC3)n2C2CC2)cc1 9054429 YOZXJQQAZDRZOD-INIZCTEOSA-N 399.564 4.277 0 40 GIAB O=C(COC(=O)c1cc2ccccc2o1)Nc1ncc(C(F)(F)F)cc1Cl 9535261 HZHWJHUDWXZSSU-UHFFFAOYSA-N 398.724 4.296 0 40 GIAB CCCCCOc1cc(S(=O)(=O)N[C@H](C)CC)ccc1Br 11614078 SJGVVYSGJMNGJQ-GFCCVEGCSA-N 378.332 4.095 0 40 GIAB O=C(NCC1(c2ccccc2)CCCC1)C1CCN(C(=O)c2cccs2)CC1 12101321 HUVQIRMHAVQZFY-UHFFFAOYSA-N 396.556 4.229 0 40 GIAB Cc1cccc(-c2cc3ncc4c(n3n2)C[C@H]2CC[C@@H]4N2Cc2cnc(C)n2C)c1 12221588 WKMGNORSHHVILW-GCJKJVERSA-N 398.514 4.008 0 40 GIAB Cc1cccc(NC(=O)CN(C)c2nn3cc(-c4ccccc4)nc3s2)c1C 12519959 AZMNVYVVWTXZGH-UHFFFAOYSA-N 391.500 4.150 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)C1CCCC1 12693173 BCORDSVEBVCLLQ-UHFFFAOYSA-N 386.517 4.405 0 40 GIAB CCOc1ccccc1OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12785969 DKFOUADFKLPBLY-INIZCTEOSA-N 396.512 4.480 0 40 GIAB C[C@@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCCCC1 12993666 ZRZHCTVODUXGCZ-VQIMIIECSA-N 381.545 4.352 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 12996996 LBCVJFLULPIICS-INIZCTEOSA-N 392.503 4.117 0 40 GIAB CN1C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Oc2ccccc21 13006619 ZFDJDXCPHYFOOE-UHFFFAOYSA-N 394.452 4.011 0 40 GIAB Cc1cccc(Oc2ccccc2NC(=O)CNC(=O)c2ccccc2F)c1 13020258 IFJMVZTXPHTNTB-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)Nc4cccnc4)cc3)coc2c1 13690314 NKIFPGPKYQFNEV-UHFFFAOYSA-N 388.379 4.241 0 40 GIAB biogenic CCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(OCC(=O)N(C)C)cc12 15018999 BEBGDMSDEBQLSY-UHFFFAOYSA-N 386.492 4.099 0 40 GIAB O=C(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(F)cc2)CCOCC1 16986124 FLTCRIOXZNYCIW-UHFFFAOYSA-N 381.491 4.355 0 40 GIAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccccc1F 17191860 DVQIGMVESVUCHG-UHFFFAOYSA-N 378.432 4.266 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)OCc1nc(N)c2ccccc2n1 18342152 LRTSKOSOFVCGPX-UHFFFAOYSA-N 382.470 4.062 0 40 GIAB C[C@@H](OC(=O)c1cc(Cl)ccc1F)C(=O)N[C@H]1CCCc2ccccc21 18799934 FJJGYQVJPJBINK-XIKOKIGWSA-N 375.827 4.218 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)O[C@H](C(=O)N(C)C)c3ccccc3)o2)cc1 19297590 QRHNPSHAMJUMRX-NRFANRHFSA-N 391.423 4.136 0 40 GIAB O=c1[nH]c2c(cc1CNC1CCCC1)c(-c1ccccc1)nn2-c1ccccc1 19373978 QKCSEBGQSHIFRL-UHFFFAOYSA-N 384.483 4.413 0 40 GIAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(CC2CC2)C1 19448927 BMAUVIDVHDFHMH-RUZDIDTESA-N 391.559 4.308 0 40 GIAB Cc1nc([C@H]2CCCCN2Cc2ccccc2)ncc1C(=O)N1CCCCC1 19765740 IWWBBHUDYMIEJE-OAQYLSRUSA-N 378.520 4.138 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C(F)(F)F)c1 20030000 KFSSJHMTZPOHLE-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 20456951 BBPLHOPJZVQLCE-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(OC)cc1)C3 20478541 XAIAJUMEEDWARO-UHFFFAOYSA-N 385.847 4.370 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1occc1CS(=O)(=O)c1ccccc1 22993421 WBMYSHIHSCQZKC-INIZCTEOSA-N 377.506 4.200 0 40 GIAB CCOC(=O)C1CCN(Cn2c(=S)n(-c3ccccc3)c3ccccc32)CC1 23805451 FGVXBKDCBLIAIF-UHFFFAOYSA-N 395.528 4.394 0 40 GIAB CC1CCN(Cc2csc(NC(=O)CCn3ccc4ccccc43)n2)CC1 25011673 NHYIQWGLYWAHNS-UHFFFAOYSA-N 382.533 4.359 0 40 GIAB O=C(CSc1ccc(F)cc1F)Nc1nc2cc3c(cc2s1)OCCO3 26381629 ZADWYRRUTPDMFJ-UHFFFAOYSA-N 394.424 4.077 0 40 GIAB O=C(Cc1noc2ccccc12)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 28243905 SKQZRPASSMZMQM-AWEZNQCLSA-N 393.468 4.192 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2ccccc2o1 28289942 UQIQZOMHRVWOPM-QGZVFWFLSA-N 396.512 4.202 0 40 GIAB COCc1ccccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(F)cc2)c1C 29734894 YNMUIWXTGQVTQB-HNNXBMFYSA-N 396.466 4.027 0 40 GIAB O=C1Nc2ccccc2CC[C@H]1Sc1nnc(Cc2ccc(F)cc2)s1 32070707 GZXMGFBRYFAWQX-MRXNPFEDSA-N 385.489 4.314 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@@H](CC)Oc3ccccc3F)no2)cc1 32623965 CCABTLOSWDTHPK-MRXNPFEDSA-N 385.395 4.071 0 40 GIAB Cc1cc2n(CC(=O)Nc3c(C)cccc3C(C)C)c(=O)c3ccccc3n2n1 32909145 KFBRXPMRDHVPMP-UHFFFAOYSA-N 388.471 4.028 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 36652285 QMOAPEWNAKINKW-CYBMUJFWSA-N 397.393 4.274 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2ccc(-n3ccnc3C)cc2)o1 36740269 HJUIRUHXLMNJPN-UHFFFAOYSA-N 389.503 4.371 0 40 GIAB CC(C)n1ccc(-c2nnc(NC(=O)C(c3ccccc3)c3ccccc3)o2)n1 38499285 LFTWMJGPUBYXEA-UHFFFAOYSA-N 387.443 4.285 0 40 GIAB O=C(CCC(=O)N1CCCc2ccccc21)Nc1cccc(C(F)(F)F)c1 38773113 OOKBXVCTQWCHCY-UHFFFAOYSA-N 376.378 4.404 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccccc2C)CC1 39767722 DPFPKRFFQQMFIY-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073352 WKXFFHMDUNUXRX-MRXNPFEDSA-N 393.270 4.245 0 40 GIAB O=C(Nc1ccccc1)c1sc(CCN2CCOC2=O)nc1-c1ccccc1 45816900 GYUNXRMWOHYQAZ-UHFFFAOYSA-N 393.468 4.057 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)C1 45887171 NXDIJSGQJMKCRN-CQSZACIVSA-N 398.846 4.373 0 40 GIAB CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1 45963122 HUMGKHZWVKXANC-UHFFFAOYSA-N 382.460 4.437 0 40 GIAB O=C(CN(Cc1ccco1)C1CCCC1)Nc1ccccc1Br 48367773 PXWKLXGGUHVYDR-UHFFFAOYSA-N 377.282 4.425 0 40 GIAB C[C@@H](NC(=O)c1csc(-c2ncccn2)n1)c1cccc(C(F)(F)F)c1 54059822 ULZVTQPCPMXPHH-SNVBAGLBSA-N 378.379 4.110 0 40 GIAB Cc1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=S)n1-c1ccccc1 56552651 SWRGOHKHTLKHCA-UHFFFAOYSA-N 399.951 4.145 0 40 GIAB O=C(Nc1ccc(Br)cc1Cl)c1cc(-c2cccnc2)on1 58186132 WTJGUXKELSGISE-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 58574628 FHAPNOFMYCIAPT-UHFFFAOYSA-N 383.835 4.304 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 59351866 UPQMFWBKQGHONP-SUMWQHHRSA-N 377.868 4.392 0 40 GIAB c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)nc1 67321541 MRKDMJFWEWPUJK-CVDCTZTESA-N 385.423 4.095 0 40 GIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1 69656709 HCUWKKQWGVIRSB-VFNWGFHPSA-N 394.858 4.497 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCCC[C@H]1Cc1ccccc1)c1ccc(C)cc1 72280397 XTQKJRXFTYFYSF-XZOQPEGZSA-N 378.516 4.186 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc(Cl)cc3)CC2)cc1 72328647 WHXGXGOSSQPVQJ-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349403 GHFFQJOULXALKL-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)SC2)cc1OC 72413336 VCKUSSVLAXBMDV-MRXNPFEDSA-N 381.457 4.120 0 40 GIAB OC1CCN(Cc2ccccc2NCc2cccc(OC(F)(F)F)c2)CC1 78823128 DPCFHRHDVGAWFD-UHFFFAOYSA-N 380.410 4.154 0 40 GIAB COC(=O)c1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1C(=O)OC 78935469 GVQFSVGVOHHTHH-JLHYYAGUSA-N 389.407 4.065 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc2ccccc2c(Cl)n1 95350029 ZAISBVQOGVGZEG-UHFFFAOYSA-N 384.226 4.375 0 40 GIAB O=C(c1cc(-c2cnc(-c3ccccc3)nc2)cn1CC1CC1)N1CCCCO1 96037754 PVYJVCODJYOYKE-UHFFFAOYSA-N 388.471 4.190 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2cccc(Cl)c2)Oc2ccccc2N1CC1CC1 96111803 IWKLKZZDQVWDFS-ICSRJNTNSA-N 382.891 4.119 0 40 GIAB biogenic,in-vitro CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(O)C[C@@H](C)CC2=N1 102579365 MWXWKTVPIOMNCU-YEJXKQKISA-N 389.455 4.480 0 40 GIAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)/N=c1/sccn1C 105000193 PXPGXBIRJXLJIV-KNKKCGMZSA-N 391.846 4.323 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1 136689456 ARKVRRURWPLUCE-BSIFCXSSSA-N 388.467 4.257 0 40 GIAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O 210435171 CBQHKXDHNXSEJE-DHDCSXOGSA-N 389.816 4.044 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)c1 218970117 FITYBPUVACWCEI-UHFFFAOYSA-N 385.851 4.010 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1cccnc1 223448391 QEMSPYDLTPPXRB-SJORKVTESA-N 386.933 4.364 0 40 GIAB Cc1ccc(C(=O)NCCC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 224053509 UMWOELBUXDZIQB-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB O=C(c1ccc(F)cc1)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225243095 JEMRXNRACPDJNR-GZTJUZNOSA-N 385.395 4.202 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1cccc3c1CCCC3)CC(C)(C)O2 225547748 HJDLXWYYASZGRY-HXUWFJFHSA-N 395.499 4.371 0 40 GIAB CCOc1cc(CNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)ccc1OC 225660871 HYCXSHLXZIHNIL-MRXNPFEDSA-N 383.488 4.056 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1 225808865 RAAKVFNTKAVUFI-LJQANCHMSA-N 391.533 4.386 0 40 GIAB Cc1ccccc1CSCCNC(=O)COc1cccc(C(F)(F)F)c1 225810679 SWTUNZFFLFJKRR-UHFFFAOYSA-N 383.435 4.442 0 40 GIAB CCCCOc1ncc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C 225878139 HZUMIOAQOGSAMV-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@]1(CCNC1)O2 242548475 LMNXZAAGTRVLOB-KSFWRXLCSA-N 377.569 4.272 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](c2ccsc2)c2cccs2)cc1F 390827098 TZRMZOKXMXSXGC-QGZVFWFLSA-N 397.518 4.415 0 40 GIAB COc1ccccc1CNC(=O)C(=O)c1c(-c2ccc(C)cc2)cc2ccccn12 408677793 RPNDJFALLUQPGR-UHFFFAOYSA-N 398.462 4.422 0 40 GIAB Cc1cccc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCc2ccccn2)c1 575404540 NYWUERDETIKMDC-NRFANRHFSA-N 394.515 4.008 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1cncc(-c2ccco2)c1 575618877 QIUYRZLDUNNBGT-UHFFFAOYSA-N 381.482 4.360 0 40 GIAB Cc1cc(NC(=O)NCc2nc(-c3ccncc3)cs2)cnc1C(F)F 1220346363 HWRBBCSBFGWZLW-UHFFFAOYSA-N 375.404 4.168 0 40 GIAB CCN(CC)CC[C@H](C)Nc1nc(C)cc(NCCc2c[nH]c3ccccc23)n1 1501015459 UOHKTKNJIBFLOC-KRWDZBQOSA-N 394.567 4.453 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c1 1615153431 CXDSOADJRVWZJQ-DEOSSOPVSA-N 396.506 4.427 0 40 GIAB Cc1cc(CN2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)on1 2086896717 SZSRESQSXWNINC-UHFFFAOYSA-N 385.471 4.368 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Oc1ccc(I)cc1 668560 QQIJONZWYORPAC-LBPRGKRZSA-N 381.213 4.006 0 40 GIAB CN(C)c1ccc(Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 687926 CRYFHDDPQHWCOG-MDWZMJQESA-N 382.514 4.407 0 40 GIAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 919488 CIKINHUFTACVTF-IUODEOHRSA-N 392.337 4.094 0 40 GIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)NC3CCCCC3)n12 929736 WOVNMHYZFZDDNF-UHFFFAOYSA-N 382.533 4.349 0 40 GIAB Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1 932096 RROVCCRSRIQZOB-UHFFFAOYSA-N 395.466 4.112 0 40 GIAB aggregator Cc1ccccc1OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4 1302924 JZUFJDDHWWUVAD-UHFFFAOYSA-N 380.473 4.078 0 40 GIAB CN(C(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccc1 1400093 DPDQJOBVDFPILG-UHFFFAOYSA-N 387.266 4.480 0 40 GIAB O=C(Nc1cccc(I)c1)c1cc(F)c(F)cc1Cl 1440311 DSGOYLYWZLUYHE-UHFFFAOYSA-N 393.558 4.475 0 40 GIAB c1ccc(-n2ncc3c2ncn2nc(COc4ccc5ccccc5c4)nc32)cc1 2401289 TYANRPYDCLTAHL-UHFFFAOYSA-N 392.422 4.195 0 40 GIAB COc1ccc2[nH]c(C)c(CCNC[C@H](C)Cc3ccc4c(c3)OCO4)c2c1 2513595 WXKCLGABIUMQDF-OAHLLOKOSA-N 380.488 4.225 0 40 GIAB Cc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cs2)cc1 2661890 WUOHIXBVXQBECS-UHFFFAOYSA-N 380.502 4.463 0 40 GIAB aggregator COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCC(C)C)c3n2)cc1 2770180 MLJMTZFTBQECHH-UHFFFAOYSA-N 388.418 4.118 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1 3217349 PTHCGZVLPDCINX-INIZCTEOSA-N 376.250 4.125 0 40 GIAB O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1ccc(F)c(Cl)c1 3272180 AMUAVCHATVYSQC-UHFFFAOYSA-N 391.855 4.380 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3311963 PNTOCNFKOVZMMT-UHFFFAOYSA-N 375.877 4.198 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1C 3483147 VTFVLMQSGGHQPJ-UHFFFAOYSA-N 391.423 4.497 0 40 GIAB CC(C)[C@H](C)NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3531593 POXYQTYRLASXFX-INIZCTEOSA-N 395.455 4.329 0 40 GIAB COc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c(OC)c1 4000180 BMGWHSFLJWLYHJ-YKATVRGKSA-N 392.499 4.039 0 40 GIAB biogenic O=C1c2cccc3cccc(c23)C(=O)N1Cc1nnc(Nc2ccccc2)s1 4116619 YLHZTHIDARYNKM-UHFFFAOYSA-N 386.436 4.231 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(Cl)cc3)N2C(=S)N1c1ccc(F)cc1 4704061 IGOLDBMZKJNFJV-HOCLYGCPSA-N 378.881 4.227 0 40 GIAB CCOc1ccc([C@H]2c3cccn3CCN2C(=O)NCc2ccccc2)cc1 5256246 NNVVIGSNXLQQST-QFIPXVFZSA-N 375.472 4.202 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)C4CCCC4)ccc32)cc1 5375191 YYVYBTJBRALRED-UHFFFAOYSA-N 398.528 4.265 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2)cc1 5505255 WEUOQKLGNGJLGM-LJQANCHMSA-N 392.528 4.490 0 40 GIAB COC(=O)c1cc2c(C(=O)OC)cc1CSCc1cccc(c1)CSC2 5573830 APPIWHXINDNDRP-UHFFFAOYSA-N 388.510 4.440 0 40 GIAB CCCOc1ccc(OCCSc2nc(-c3ccc(OC)cc3)n[nH]2)cc1 6141880 VHCPNGXMLWLAAI-UHFFFAOYSA-N 385.489 4.440 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccc(I)cc3)cc2s1 6216174 VKFCYSZHQOXZNA-UHFFFAOYSA-N 394.237 4.462 0 40 GIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 6314452 GBGWMRLKBCJPIP-SNVBAGLBSA-N 393.814 4.407 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)Nc4nccs4)c(C)c3cc12 6623934 DTJDIPUQGDGTEV-UHFFFAOYSA-N 382.441 4.492 0 40 GIAB biogenic Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccs4)n3)c2C)cc1C 6914541 VOXYAFMHUCZRBP-UHFFFAOYSA-N 396.501 4.025 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)C1 7160502 ZXDCFLJAOGHEGM-VXGBXAGGSA-N 383.439 4.245 0 40 GIAB CC[C@@H](C)n1c(S[C@@H](C)C(=O)NC2CCCCC2)nc2ccccc2c1=O 7237585 LPQUQJDISPIHNM-CABCVRRESA-N 387.549 4.297 0 40 GIAB O=C(CN1CCc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 7348219 SWOOGYRMEXFFRM-QGZVFWFLSA-N 377.513 4.065 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccnn1Cc1cccs1 7793705 YYNFWJAQQCYVLW-UHFFFAOYSA-N 382.272 4.317 0 40 GIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 7928182 VYIAPTUGEBVJBA-IBGZPJMESA-N 378.472 4.006 0 40 GIAB CN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 8058589 AQEYEHWQDUYYNZ-UHFFFAOYSA-N 386.420 4.136 0 40 GIAB Cc1ccc(C(=O)NCCSCc2ccco2)cc1NC(=O)c1ccco1 8076157 VFOLPNYZGYONFR-UHFFFAOYSA-N 384.457 4.097 0 40 GIAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 8091598 SZNFDSDXETXAMY-CXUHLZMHSA-N 377.227 4.095 0 40 GIAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3OC)[nH]c2c1 8134680 JYMYSEAAQNTGDS-JTQLQIEISA-N 391.880 4.353 0 40 GIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)CCC2 8304827 GYNWDGPXWPWCFH-UHFFFAOYSA-N 380.532 4.227 0 40 GIAB CC1(C)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O 8404918 IFSFZOQDPIOONQ-UHFFFAOYSA-N 394.862 4.023 0 40 GIAB COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1 8446608 YAGOGGKRKVPLQS-NTCAYCPXSA-N 398.418 4.263 0 40 GIAB COc1ccc(CCN/C=C2\C(=O)N(c3ccccc3)C(=O)c3ccccc32)cc1 8487452 DSYHLRJBJBIXNA-QJOMJCCJSA-N 398.462 4.055 0 40 GIAB O=S(=O)(c1cc(F)ccc1F)N1CCC[C@H]1c1nc2ccccc2s1 8497230 ZRTSVGMAQXEYTP-AWEZNQCLSA-N 380.441 4.100 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccn2)n2c(nc3ccccc32)N1 8742378 NGTMRCHCCGPULV-OAQYLSRUSA-N 381.439 4.359 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1 8747827 YAMUYIWTFJFCHA-UHFFFAOYSA-N 384.457 4.056 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21 8840576 ICVZGCVEWIMGRI-UHFFFAOYSA-N 394.496 4.330 0 40 GIAB CCCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c1 9062324 FAPJYZLXDAHZDW-UHFFFAOYSA-N 396.472 4.205 0 40 GIAB CC[C@H](Nc1ccc(OC)c(Cc2ccccc2)c1)C(=O)Nc1cc(C)on1 9336822 LXRFHVNEINDHIX-IBGZPJMESA-N 379.460 4.412 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc2c(c1)CCO2 9385063 QAEHDTYAORVXAH-UHFFFAOYSA-N 376.383 4.253 0 40 GIAB O=C(CN1CCC[C@@H]2CCCC[C@@H]21)Nc1cc2c(cc1Cl)OCCCO2 10226638 PTMGCRAHBLDMKO-YOEHRIQHSA-N 378.900 4.094 0 40 GIAB COc1ccc2nc(N(Cc3ccncc3)C(=O)Cc3ccccc3)sc2c1 10254295 XPAJOFSVIINRBF-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)ccc1OC(C)C 10544952 UHEMMYULJSQILV-KRWDZBQOSA-N 393.487 4.379 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc(Cc3cccs3)n[nH]2)c(Cl)c1 11601141 IQHPTCCWIMTSMK-UHFFFAOYSA-N 392.937 4.458 0 40 GIAB Cn1c(S[C@@H](C(N)=O)c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 11811509 AICSAIIVDPYGLI-QGZVFWFLSA-N 380.517 4.098 0 40 GIAB Cc1ccc(C2=NO[C@H](CC3(C(=O)NCc4cccs4)CCOCC3)C2)cc1 12157022 FVUIVTOWKKWVKE-SFHVURJKSA-N 398.528 4.053 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1F 12541097 VDCMPKVZIKDABI-SFHVURJKSA-N 392.261 4.314 0 40 GIAB COc1ccc(Oc2cc(N[C@@H](C)C(=O)Nc3cc(C)on3)ccc2OC)cc1 12556245 XPMZLRCTBZJKID-AWEZNQCLSA-N 397.431 4.232 0 40 GIAB O=C(Nc1nc2ccc(Br)cc2s1)[C@H]1Cc2ccccc2O1 12742658 PTEHPEZMQKLSQC-CYBMUJFWSA-N 375.247 4.001 0 40 GIAB O=C(N[C@H]1CCCC[C@H]1C(F)(F)F)c1nn(-c2ccc(F)cc2)c2c1CCC2 12764389 QVIAIGPTBZATEO-CVEARBPZSA-N 395.400 4.351 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 12814485 YSZHUSVXFKXRKJ-UHFFFAOYSA-N 393.834 4.065 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1ccc(CN(C)C)cc1 12980884 RDCYIFOUCHMXIF-UHFFFAOYSA-N 387.549 4.033 0 40 GIAB COc1ccc(CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)cc1 13072641 UCSOZNRBAWZFIH-UHFFFAOYSA-N 383.304 4.270 0 40 GIAB O=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCC(Cc2ccccc2)CC1 13355776 MWRHTKJQZFRRJH-UHFFFAOYSA-N 380.879 4.016 0 40 GIAB c1coc(-c2nc3c4c5c(sc4nc(NC[C@H]4CCCO4)n3n2)CCCC5)c1 13691062 SIMFBTYYPPXIRO-GFCCVEGCSA-N 395.488 4.069 0 40 GIAB O=c1c(Cl)c(NCc2ccccc2OC(F)F)cnn1-c1ccccc1 14330518 NLVYGVCZHXKXRJ-UHFFFAOYSA-N 377.778 4.099 0 40 GIAB COc1ccc(-c2nc(CNC(=O)[C@H](C)Oc3ccc(F)cc3)cs2)cc1 15832698 CRFVTVRVXWWCJE-ZDUSSCGKSA-N 386.448 4.042 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1cccc(OCc2cscn2)c1 16708641 WXPUEKOHMUDYLF-UHFFFAOYSA-N 390.367 4.296 0 40 GIAB CCCC(=O)N1N=C(c2ccc(F)cc2)Sc2c1nc(C)n2C(=O)CCC 16777833 CZJJBWVEGKYVNK-UHFFFAOYSA-N 388.468 4.372 0 40 GIAB Clc1cccc(Cl)c1Cn1c(CN2CCOCC2)nc2ccccc21 19376645 WUANCIOIKJWKPB-UHFFFAOYSA-N 376.287 4.224 0 40 GIAB CC(=O)N1CCC[C@H](c2cc(Oc3cccc(F)c3)nc(-c3cccnc3)n2)C1 19717409 XURVTVFSOXYOFK-KRWDZBQOSA-N 392.434 4.196 0 40 GIAB C[C@@]1(C2CCN(C3CCOCC3)CC2)CCCCN(CCc2ccccc2)C1=O 19744973 DFXDZFZBOLJKNI-VWLOTQADSA-N 398.591 4.139 0 40 GIAB CCOc1cccc(CNC(=O)CSCc2ccc(Br)cc2)c1 20458420 MLEPEYZPVLZBJS-UHFFFAOYSA-N 394.334 4.397 0 40 GIAB O=C(c1cccnc1Sc1ccccc1)N1CCN(Cc2cccs2)CC1 22692103 AUXSFYTVRWHULY-UHFFFAOYSA-N 395.553 4.252 0 40 GIAB c1csc(-c2noc(CN3CCN(Cc4cccc5ccccc45)CC3)n2)c1 22804705 BTAKHXBTLVRGQQ-UHFFFAOYSA-N 390.512 4.269 0 40 GIAB O=C(COc1ccc(Br)cc1F)N1CCCSc2ccccc21 23228210 MPNNPYPPSGMKFR-UHFFFAOYSA-N 396.281 4.496 0 40 GIAB O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)s1)c1ccco1 23683405 VYWFGLGIIHCMDU-UHFFFAOYSA-N 379.441 4.047 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCC[C@H]3c3nc4ccccc4s3)nc12 23881075 KHRSHVGHKSUFPG-INIZCTEOSA-N 376.485 4.178 0 40 GIAB O=C(Cc1cccc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 24141755 ZIUVZBKDYFMMQB-UHFFFAOYSA-N 378.516 4.024 0 40 GIAB C[C@@H](Sc1nnc2ccc(C(F)(F)F)cn12)C(=O)NCCC1=CCCCC1 24142449 CYZDCSRAYAWMJP-GFCCVEGCSA-N 398.454 4.235 0 40 GIAB Cc1c(C(=O)NCC2(N(C)C)CCCCC2)oc2ccc(Br)cc12 27663442 WVTNXDSNTASMKP-UHFFFAOYSA-N 393.325 4.498 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)OCCOc1ccc(F)cc1 32666294 VHHRZGQJTWHNDC-UHFFFAOYSA-N 382.391 4.209 0 40 GIAB O=C(CCn1cncn1)N(Cc1ccc(-c2ccccc2Cl)s1)C1CC1 32796181 DRJBZTFFHBYZGL-UHFFFAOYSA-N 386.908 4.241 0 40 GIAB COC(=O)c1occc1/C=C1\N=C(c2ccc(Oc3ccccc3)cc2)OC1=O 32853586 CZFSMLDVZGOUFU-AQTBWJFISA-N 389.363 4.203 0 40 GIAB O=S(=O)(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1 33047770 CWFOZVHHFFFEOR-SFHVURJKSA-N 382.510 4.340 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1Cl 38850232 WDUOGECFOXORQP-HNNXBMFYSA-N 376.859 4.338 0 40 GIAB Cc1ccc(-n2ncc(C(=O)Nc3ccc(-n4cccn4)nc3)c2C(C)C)cc1 40074017 DHYLOAIZBQPCRI-UHFFFAOYSA-N 386.459 4.137 0 40 GIAB CCC[C@H](C(=O)N1CCC(NC(=O)CCc2ccccc2)CC1)c1ccccc1 43066254 XANIZZICWMMLIJ-QHCPKHFHSA-N 392.543 4.310 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 44204259 JVOVEJFLSRGQMB-LBPRGKRZSA-N 396.497 4.428 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1F 44837558 HOFRGPNBVVEPAE-UHFFFAOYSA-N 390.212 4.239 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccc(Br)c1 46641571 YCVKODDSNXXGRE-UHFFFAOYSA-N 399.244 4.224 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)NC[C@H](c2cccc(F)c2)N(C)C)n1 48364854 CLQLFUGZNFEOBI-OAQYLSRUSA-N 395.482 4.053 0 40 GIAB C[C@H](NCCOc1ccccc1F)C(=O)NC(c1ccccc1)c1ccccc1 49581024 MWQVNSHAABSQOF-SFHVURJKSA-N 392.474 4.088 0 40 GIAB CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1cccc(OC)c1)C3 54278235 NXRCWBRHBVNQDY-UHFFFAOYSA-N 379.456 4.333 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccccc2F)CC1 57024296 OGYPTYFZUNWBKD-ZDUSSCGKSA-N 396.293 4.282 0 40 GIAB CCCN(CC(=O)c1c[nH]c2ccccc12)Cc1nnc(-c2cccs2)o1 57362891 WKRQDXDXJVLYSN-UHFFFAOYSA-N 380.473 4.374 0 40 GIAB CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 57401795 YDJUQCCFWNPOFD-UHFFFAOYSA-N 396.516 4.059 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)N[C@H](C)c2cccc(NC(C)=O)c2)c1 58144594 MNUHSKDBLLIJJU-CQSZACIVSA-N 385.464 4.325 0 40 GIAB COC(=O)c1ccc(/C=C2\SC(=O)N(CNc3ccc(C)c(C)c3)C2=O)cc1 59379137 KQORDHZVYWFZKN-WQRHYEAKSA-N 396.468 4.196 0 40 GIAB Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)N(C)Cc2ccsc2)n1 63509400 NADCTCLIJSYRKF-UHFFFAOYSA-N 395.315 4.280 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2CCC2)CC1 72345274 QKDMWEVULOHLRW-UHFFFAOYSA-N 396.556 4.113 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)n1 72349927 XJWOFPBQUOGIDT-KRWDZBQOSA-N 394.906 4.079 0 40 GIAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2ccccc2C)[C@H]2CCCC[C@@H]21 75581945 FNDQZVJQYFNWIN-HJWIKWMHSA-N 384.564 4.248 0 40 GIAB CC(C)c1ccccc1NC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1 77100393 ONUSRMUHDMJQTO-UHFFFAOYSA-N 375.354 4.057 0 40 GIAB C[C@H]1CC[C@H](c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1 84689441 MCJBFEUPYVYIJV-MAUKXSAKSA-N 385.533 4.356 0 40 GIAB CC(C)c1sc(Cl)nc1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1 95477696 DDZAVENUNFIWQX-UHFFFAOYSA-N 395.931 4.453 0 40 GIAB COCCOc1cccc(C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)c1 95957248 XNPOXUGICWPUPN-UHFFFAOYSA-N 391.471 4.336 0 40 GIAB CN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1cccs1)CC2 96036977 RJQWRXMSBARPLC-UHFFFAOYSA-N 378.545 4.048 0 40 GIAB CN(C)C(=O)C[C@H]1CC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21 96053158 VKWXSOLYATXNCQ-IBGZPJMESA-N 396.506 4.205 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(F)c1)C2 100425927 UZWUFBOWNSSYPQ-SFTDATJTSA-N 382.479 4.150 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1Cl 100426615 HXKVHXVJGAYTNB-GJZGRUSLSA-N 377.916 4.420 0 40 GIAB C[C@H]1CCC[C@@H](n2c(S[C@H]3C[C@@H](C)OC3=O)nc3ccccc3c2=O)[C@H]1C 105886381 QDPGYNCNESMCEL-ASJPCPMZSA-N 386.517 4.190 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 216400636 DXQRALZOAAMVIW-ZDUSSCGKSA-N 378.266 4.022 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)C 223302506 NUKJANPDHNIXHN-QFIPXVFZSA-N 394.515 4.500 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224179663 MUKYWKMTNGIJPO-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCC[C@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224334706 QZIODRUKUFAHJC-AWEZNQCLSA-N 394.924 4.084 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1cccc(N2CCCCS2(=O)=O)c1 224387746 JTLADTXNPSWWGV-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccco2)N1CCCNc1ccccc1 225033272 SWBUZKFUYRLNTK-PMACEKPBSA-N 378.501 4.149 0 40 GIAB O=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2cc3c(cc21)CCCC3 225825790 NWZWRQJAAUJKBD-UHFFFAOYSA-N 375.468 4.206 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2C)cc1NC(C)=O 225882632 PBIIXJSVHKLGJK-AWEZNQCLSA-N 392.546 4.023 0 40 GIAB O=C(CCNC(=O)c1ccc2oc(Cl)nc2c1)Nc1cccc2ccccc12 225980288 SHEKYXADCMJCOT-UHFFFAOYSA-N 393.830 4.393 0 40 GIAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 244058143 TXDQXFQQSWJKBA-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB CCN(Cc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)nc1C(=O)O 256045702 AOTRVODWSYRESS-UHFFFAOYSA-N 390.365 4.011 0 40 GIAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(OC)ccc4O)OCC[C@@]31C2 257204331 AUAXLFHDQGUANC-OJEZNDAVSA-N 387.520 4.200 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257235211 GWWZCZQZHUIJAK-KRWDZBQOSA-N 394.446 4.433 0 40 GIAB COc1ccccc1-c1cccc(C(=O)N(CCc2ccccc2)CC(=O)O)c1 257246892 IWIVMNKOJKBHNM-UHFFFAOYSA-N 389.451 4.132 0 40 GIAB CC1(C)[C@H](NC(=O)C2CCOCC2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257281804 ORBPVJODALVKKK-LMEXZFPPSA-N 383.532 4.112 0 40 GIAB Cc1nc([C@@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)no1 257311224 UIMDIPOSCHJXRV-GOSISDBHSA-N 377.444 4.123 0 40 GIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)c1c(F)cccc1F 408615312 OSMNIGGGHIYRJD-UHFFFAOYSA-N 384.357 4.286 0 40 GIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 409373682 YVMNWGCCEFORCI-JFJDKTSWSA-N 383.447 4.284 0 40 GIAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(CCc2ccc(Cl)cc2)n1 585264993 DGDNFYIHCAOMMW-UHFFFAOYSA-N 395.890 4.292 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1 1615160600 RXFOWGWIRYHQMA-SFTDATJTSA-N 396.506 4.425 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@@H](O)c1ccc(-c2cccs2)o1 1889077146 ZGDBVMBTEFTTOX-OAHLLOKOSA-N 375.877 4.444 0 40 GIAB CC(C)N(C)C[C@@H]1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)CO1 2055835382 SLEQTODOCDBACD-IBGZPJMESA-N 378.944 4.082 0 40 GIAB CC[n+]1cn(C[C@H](O)COc2cccc3ccccc23)c2cc(C)c(C)cc21 781050 VDUWPYLJTVEQQQ-FQEVSTJZSA-N 375.492 4.159 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 813132 WNUYQODZUYAANW-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB O=C(NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 918485 RDUJPXFLUNCDIC-CJNGLKHVSA-N 390.365 4.066 0 40 GIAB CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cccc(O)c1 2331578 QUQSWHPSYJENDA-SFHVURJKSA-N 383.831 4.416 0 40 GIAB CC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 2656110 LFVHXMJTYXJROL-UHFFFAOYSA-N 387.435 4.281 0 40 GIAB Cc1cc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)ccc1Cl 2657649 OOIJNLKZSWRPOF-UHFFFAOYSA-N 392.908 4.095 0 40 GIAB Cc1ccc(C(=O)N[C@@H](NC(=N)c2ccccc2)C(Cl)(Cl)Cl)cc1 3109667 GLIVRLLPWIAMNT-MRXNPFEDSA-N 384.694 4.036 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 3243199 VRTJJXKGGMGWIP-NSHDSACASA-N 385.769 4.472 0 40 GIAB O=C(COc1ccc(Cl)cc1)OCCOc1ccc(Br)cc1 3246464 RQSCMGRTNJINJQ-UHFFFAOYSA-N 385.641 4.104 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)NCC1CCCCC1 3264234 ROPORCUYHASCKG-UHFFFAOYSA-N 380.514 4.209 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc2c(c1)CCC2 3314045 ITTNQBFRFXDAPP-UHFFFAOYSA-N 396.541 4.370 0 40 GIAB COC[C@H](C)n1c(SCCOc2ccc(C)cc2)nc2ccccc2c1=O 3391683 LQVQIKXWJLHCAB-INIZCTEOSA-N 384.501 4.083 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4cccnc4)c(C)c32)c1C 4000493 JVKQDQBKTBHBIU-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3ccccc3C)n2n1 4050926 IAIKORXOXLAORT-UHFFFAOYSA-N 394.500 4.458 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)cc1 4276069 SPTRSRZYFRVVFI-UHFFFAOYSA-N 399.406 4.229 0 40 GIAB C[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 4556220 ZKDXYHBWZBYTLB-GYCJOSAFSA-N 389.426 4.079 0 40 GIAB Nc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C[C@@H](c1ccc(F)cc1)N2 4691060 DZXYYDMFBBWPNL-UONOGXRCSA-N 378.238 4.453 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1 4710430 QREVTWKDUCVEAL-UHFFFAOYSA-N 388.471 4.432 0 40 GIAB O[C@@H](CCN1CCCCCC1)c1ccc([C@H](O)CCN2CCCCCC2)cc1 4729704 QHCZNMCBCSOTAT-PSWAGMNNSA-N 388.596 4.286 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1[C@H](C)CCC[C@H]1C 4890226 MIBIKXUYGWYOPH-BZUAXINKSA-N 384.549 4.415 0 40 GIAB O=c1cc(CSc2nncn2-c2ccccc2F)c2cc3c(cc2o1)CCC3 4890714 AFCODRPXSPSSKP-UHFFFAOYSA-N 393.443 4.294 0 40 GIAB CCOCCCNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12 5035229 YCVGINADSDKKPL-UHFFFAOYSA-N 381.867 4.436 0 40 GIAB COc1ccccc1OCCCn1c(CN2CCCCC2)nc2ccccc21 5209364 XZTRMUUSOGJDMC-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCC3)cc2)cc1 5944730 YOQZHICJWOCVGR-UHFFFAOYSA-N 397.544 4.196 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1-c1ccccc1 6110475 ODBIXTVTBAOFHB-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OC 6324825 UNYNGJJTVIROGX-HBVQVORYSA-N 382.913 4.446 0 40 GIAB COC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1Cl 6440977 GOFKVSYWYXSTDW-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)O[C@@H](C(=O)NC1CC1)c1ccccc1 7180459 NDBSWSJMVDPDIJ-BNOPAZPUSA-N 389.373 4.282 0 40 GIAB Nn1c(COc2ccc(Cl)cc2)nnc1SCc1c(F)cccc1Cl 7191925 WSWFHNIEXIXOJU-UHFFFAOYSA-N 399.278 4.309 0 40 GIAB Cc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1C1CCCCC1 7765989 GEZHFEILRYWRNX-UHFFFAOYSA-N 398.532 4.194 0 40 GIAB C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 7980996 ZLGSCTFDHCMOTE-NSHDSACASA-N 382.243 4.021 0 40 GIAB Cc1sc(Nc2ccc(F)cc2)nc1-c1ccc(NS(C)(=O)=O)cc1 8042173 OFYUVJSASLLWHF-UHFFFAOYSA-N 377.466 4.373 0 40 GIAB CCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc(Cl)cc1 8090031 OHFJDKSLEOSVCG-UHFFFAOYSA-N 378.929 4.113 0 40 GIAB COc1ccc(CCC(=O)Nc2nn3cc(-c4ccccc4)nc3s2)cc1 8135712 HIKQOCBRFDVJNR-UHFFFAOYSA-N 378.457 4.038 0 40 GIAB CCOCCCNc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 8654065 IVZSFBSKWAUZHH-UHFFFAOYSA-N 386.521 4.238 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3cccc4ncccc34)n2)cc1 9419881 QUWXLJFMHYOMLT-UHFFFAOYSA-N 388.427 4.255 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)c1nc2ccccc2c(=O)[nH]1 9810745 AFSLTZMJQZVVFD-LLVKDONJSA-N 397.891 4.225 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCC[C@H]1C 10129716 NZVKUUVONPVFIW-BSIFCXSSSA-N 399.535 4.156 0 40 GIAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1 10325389 LYHGDXCDCLWSHT-UHFFFAOYSA-N 394.924 4.042 0 40 GIAB COc1cc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)cc(OC)c1 11620777 LDRWBYVAAWAVCW-UHFFFAOYSA-N 389.883 4.008 0 40 GIAB COc1ccc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1OC 12421856 IYIDVJZHCOMWAA-UHFFFAOYSA-N 392.333 4.229 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cccs1 12526248 IRILAFVZWCSKSF-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCC(C)CC3)cc2)cc1OC 12551782 RTWCVRRZMRGBOT-KRWDZBQOSA-N 397.519 4.379 0 40 GIAB C[C@@H]1[C@@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@]1(C)O)OCO3 12857428 KPMDSZXPMPJSNB-APEXYLGGSA-N 377.234 4.047 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CN[C@H](C)c2ccccc2Cl)cc1 13069542 ZXIPUSABVPWDSI-OAHLLOKOSA-N 387.911 4.111 0 40 GIAB COc1cc(CNC2CCCCCC2)ccc1Oc1nnnn1-c1ccccc1 13717761 NNXPWDCAYGXNJJ-UHFFFAOYSA-N 393.491 4.276 0 40 GIAB CC1(C)CC(N(Cc2ccncc2)Cc2ccc3c(c2)CCO3)CC(C)(C)N1 13992724 SSBHWBUDJKSOJD-UHFFFAOYSA-N 379.548 4.328 0 40 GIAB CCn1ncc2c(C(=O)NCc3cccc(OC)c3)cc(-c3ccccc3)nc21 14342527 SIDYBKCGWAYKKO-UHFFFAOYSA-N 386.455 4.057 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1ccccc1 18135796 YHPZNDORXJAAFE-OAQYLSRUSA-N 397.496 4.381 0 40 GIAB CC(C)(C)[C@H]1CCc2nc(NC(=O)c3ccccc3Cn3cncn3)sc2C1 19082514 LURPFMWFLZQXHE-HNNXBMFYSA-N 395.532 4.186 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 19400480 RDCZZDSXLRNKBC-NFBKMPQASA-N 392.547 4.240 0 40 GIAB Cc1cc(C)n(C2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)n1 19659095 CFONOVNHHRVENW-UHFFFAOYSA-N 381.499 4.279 0 40 GIAB CCn1nc([C@@H](C)C(=O)Nc2cc(C)cc3cccnc23)c2ccccc2c1=O 19660578 VPPSHANXXMBEKC-OAHLLOKOSA-N 386.455 4.015 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 20145366 FBILJJSWWPEBNU-DHZHZOJOSA-N 381.359 4.444 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nn12 20609628 YFGUNPJRVFVUTC-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB O=C(OCc1noc(-c2cccs2)n1)c1occc1COc1ccccc1 21724869 DGVUCGVVRAFTDK-UHFFFAOYSA-N 382.397 4.327 0 40 GIAB O=C(C1CCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132464 XYFQUAXYQNLWBF-UHFFFAOYSA-N 384.470 4.389 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCC(=O)c1ccc(Cl)cc1 24394666 IYNZBQHMLIVYFY-UHFFFAOYSA-N 395.890 4.206 0 40 GIAB O=C1CCSc2ccc(C(=O)Nc3ccccc3N3CCCCC3)cc2N1 25456464 FJBAISMHDJJCTH-UHFFFAOYSA-N 381.501 4.364 0 40 GIAB CN(C)/C=C(/c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 29763691 WHOKKIDCOFLCLP-UVTDQMKNSA-N 390.814 4.088 0 40 GIAB CN(C)c1nc2cc(C(=O)Nc3ccccc3O)sc2n1-c1ccccc1 30673918 OUZPTVWDTHTDQC-UHFFFAOYSA-N 378.457 4.111 0 40 GIAB CC(C)c1nc(CC(=O)Nc2ccc(I)cc2)cs1 31665382 CXZDJIZJAWWXPG-UHFFFAOYSA-N 386.258 4.052 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)Nc3c(F)cc(F)cc3F)cc2)n1 32578914 PEOOJDNKZJQISV-UHFFFAOYSA-N 391.349 4.295 0 40 GIAB CCn1c(CNC(=O)/C=C/c2ccc(C)cc2Br)nc2ccccc21 32748109 RHZNLAJOZKNQIH-ZHACJKMWSA-N 398.304 4.457 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(N4CCCN(C(=O)C5CCCC5)CC4)c23)C1 32912493 UOWGNUKOFGOTPI-HNNXBMFYSA-N 398.576 4.045 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 35288829 YNCKMGMBXZIDMW-UHFFFAOYSA-N 385.468 4.010 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C(C)(C)Oc1ccc(Cl)cc1 36037197 YDHYZRDSONZHHA-UHFFFAOYSA-N 389.879 4.317 0 40 GIAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1 36442665 IGNNDXVFSRUCQJ-CABCVRRESA-N 390.512 4.473 0 40 GIAB Cc1nc2ccccc2n1CC1CCN(C(=O)NCc2ccc(F)cc2)CC1 38536112 TYXCLOVHLHWOMJ-UHFFFAOYSA-N 380.467 4.106 0 40 GIAB O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1ccc(C(F)(F)F)cc1 40074499 QOXGPGNDAYTBTD-UHFFFAOYSA-N 388.345 4.481 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 40097066 ANBRZIIXCMGPLE-UHFFFAOYSA-N 379.382 4.248 0 40 GIAB N[C@H](CC(=O)O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 44216287 KYSDMSUOMNGPCH-HXUWFJFHSA-N 377.440 4.319 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCN(C)C[C@H]1c1ccccc1 48344136 WOBLBTHGKIKQTG-NRFANRHFSA-N 394.519 4.110 0 40 GIAB CC(C)Oc1ccc(-c2noc(Cc3nnc(-c4ccc(F)cc4)o3)n2)cc1 49405262 XJMUJYSQOXMNMW-UHFFFAOYSA-N 380.379 4.304 0 40 GIAB COc1cc(CN(C)C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2)ccc1OC(F)F 63354719 ONMODRRLSMNMCN-JKSUJKDBSA-N 394.393 4.133 0 40 GIAB COc1ccc(-c2nsc3c2NC(=O)C[C@@H]3c2ccc3c(c2)OCCO3)cc1 66088645 GJRVMCMIGJHXDQ-OAHLLOKOSA-N 394.452 4.064 0 40 GIAB COc1cc(C(=O)N2c3ccc(O)cc3[C@@H](C)CC2(C)C)cc(OC)c1OC 70666527 FSGVKEADFLITRQ-ZDUSSCGKSA-N 385.460 4.351 0 40 GIAB biogenic CC(C)(C)c1ccc(OCc2nn3c(CN4CCCCCC4)nnc3s2)cc1 71260602 RPRSAXRKWZYERX-UHFFFAOYSA-N 399.564 4.438 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(NCC(C)C)nc2)cc1 72213353 CCPMMILOQCBLIA-FQEVSTJZSA-N 387.549 4.374 0 40 GIAB O=C(Nc1nnc([S@@](=O)Cc2ccccc2)s1)c1cccc2ccccc12 72238645 XMCKIMCCSXEJLL-HHHXNRCGSA-N 393.493 4.251 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(CCc3ccccc3)C2)n1 72345922 JDLUWBOJTFUCIA-IBGZPJMESA-N 376.479 4.287 0 40 GIAB COCCn1cc(CCCC(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc21 79491762 IKXUPTYUCYOJAM-UHFFFAOYSA-N 399.579 4.036 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)cc1OC 79501359 SCQLDVONQVVWGW-IBGZPJMESA-N 396.472 4.017 0 40 GIAB O=S(=O)(Nc1ccc(-c2ccc[nH]2)cc1)c1cccc(Br)c1 95460469 QUVZSLVVOCGHLT-UHFFFAOYSA-N 377.263 4.245 0 40 GIAB CCc1nc(C)ncc1C(=O)Nc1nc(-c2ccccc2OC(F)F)cs1 95960226 JAGGKOKYZOQYQD-UHFFFAOYSA-N 390.415 4.325 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 100424994 VEAQXSPTSKUZFS-SFTDATJTSA-N 382.479 4.150 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 100744391 BIVKITRJRSZAIZ-NXHRZFHOSA-N 377.440 4.140 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)CN2CCC[C@H]2c2nc3ccccc3n2C)cc1C 106924919 WEOLPFANNLLOBN-GCJKJVERSA-N 390.531 4.204 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3C)N21 222648884 JRSDBXNZBZJNKR-JSNMRZPZSA-N 383.517 4.387 0 40 GIAB C[C@@H](NC(=O)CCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222693418 QCNZARAHFPLBLC-CQSZACIVSA-N 375.852 4.148 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 223049253 VKYASIMXSPCVRD-WOJBJXKFSA-N 386.565 4.090 0 40 GIAB Cc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)c(Cl)c1 224146471 CGGIZJXPQUFPLF-UHFFFAOYSA-N 388.903 4.139 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 224252264 JWXDPHYSPNMHNI-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCCC2 224843611 WZJHJPBUVFLBBG-INIZCTEOSA-N 380.488 4.111 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1 225567407 FHEPEVBASJITPX-UHFFFAOYSA-N 383.488 4.097 0 40 GIAB C[C@H](O)c1ccc(C2(CNC(=O)c3cc(-c4ccco4)on3)CCCC2)s1 225681373 OTSWLPVJZIKSDU-ZDUSSCGKSA-N 386.473 4.291 0 40 GIAB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)cc1C(=O)OC 225831383 ZSYLFUCGYIVEFI-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3ccc(C(=O)O)o3)c2C)c1 226355509 NEPZIKKOQUGANH-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB C[C@H](O)[C@@H](O)[C@H](Nc1ccc(OC2CCCC2)cc1)c1ccc2ncccc2c1 257255424 KHLAZJZKKPUPQS-NAKSJZFLSA-N 392.499 4.451 0 40 GIAB O=C(c1cc2ccccc2s1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 390829313 DMXLUCPPUPILGP-UHFFFAOYSA-N 399.537 4.121 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408673905 WBTLACXNUORAJH-CWFSZBLJSA-N 390.483 4.427 0 40 GIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(Cl)ccc2O)S1 408807236 KSVRFPXEFALBKD-UHFFFAOYSA-N 375.857 4.126 0 40 GIAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OC(C)C 408810589 MJHBGLMLHBNDCC-UHFFFAOYSA-N 387.456 4.384 0 40 GIAB C[C@H](Cc1cncc2ccccc12)C(=O)NCC1(CO)CC(c2ccccc2)C1 509493255 HHNMVIXCVZCTSO-KJIJUEMSSA-N 388.511 4.086 0 40 GIAB O=C(c1[nH]c2ccccc2c1Cl)N1CCc2c(ncn2-c2ccc(F)cc2)C1 511789305 CBERWMMRMYWRMV-UHFFFAOYSA-N 394.837 4.345 0 40 GIAB CC(C)c1[nH]nc(-c2nc(-c3ccc(CN(C)C)cc3)no2)c1Br 530871605 GCRGHNGQBSCSEB-UHFFFAOYSA-N 390.285 4.074 0 40 GIAB CSCCc1ccccc1NC(=O)N1CCc2c(cnn2-c2ccccc2)C1 603078232 BGLRFABQNQPLHY-UHFFFAOYSA-N 392.528 4.368 0 40 GIAB COc1cc(CCc2nc(C3(c4cc(C)cc(C)c4)CC3)no2)cc(OC)c1O 664900485 IGKVBQRDAIGNTM-UHFFFAOYSA-N 394.471 4.274 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC(COc2ccnc(C)c2)CC1 1775967866 FGCOZGHCARHCHJ-UHFFFAOYSA-N 389.883 4.375 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2cccs2)cc1 1775977134 GJJIHZHWVCRXGT-GOSISDBHSA-N 387.501 4.496 0 40 GIAB CN(c1ccccc1)[C@@H]1COC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C1 1848357663 DDWDDJHDUXZQCQ-FQEVSTJZSA-N 389.499 4.068 0 40 GIAB CCC[C@@H]1CCc2c(sc(NC(=O)c3ccccc3OCC)c2C(N)=O)C1 994748 CFEWXVJKSUOVBQ-CYBMUJFWSA-N 386.517 4.403 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359534 CUMTUWZBGRAQNP-CYBMUJFWSA-N 387.361 4.174 0 40 GIAB CCc1ccc(-n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1 2253730 KVMMXCIBEUGJTR-UHFFFAOYSA-N 387.487 4.104 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c(OC)c1 3332994 XYXKHGAQYACMPR-UHFFFAOYSA-N 390.483 4.441 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1 4138373 WZDVQOPLCFUSBH-UHFFFAOYSA-N 391.500 4.257 0 40 GIAB COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(Br)cc1 4164550 WTZUBLMXFORVSB-UYAOXDASSA-N 399.288 4.328 0 40 GIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3)c3ccccc3c2=O)cc1 4316259 PFPSZCQSCFXVJL-UHFFFAOYSA-N 396.446 4.180 0 40 GIAB CCSc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1 4585868 MXAQZKJNWQWWQN-UHFFFAOYSA-N 385.445 4.118 0 40 GIAB CCC[C@@H](C)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731869 AOEGTKCLGWPCAR-VXGBXAGGSA-N 392.912 4.087 0 40 GIAB C[C@@H]1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl 4922125 YVRCNWKFMCSXLI-CYBMUJFWSA-N 376.851 4.006 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CSc1cc(Cl)ccc1Cl 4974123 LXCMNGPMUCWKQC-RYUDHWBXSA-N 390.332 4.418 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)c1 5099680 XHPIFFVAADQNJF-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1)N1c2cccc3cccc(c23)S1(=O)=O 5293218 COIMLJYKTJQHDD-GFCCVEGCSA-N 386.860 4.029 0 40 GIAB COc1ccc(/C=C/c2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1 5346105 XVMQCMPJHVPDJT-AWNIVKPZSA-N 377.473 4.098 0 40 GIAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccc(Cl)cc1 5530842 SFTDCPSLBGVJNX-APWZRJJASA-N 386.904 4.005 0 40 GIAB O=C(Nc1nc(NC(=O)c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1 5667980 JCMQSMMVDSLOOP-UHFFFAOYSA-N 395.422 4.043 0 40 GIAB COc1ccc(-n2cc(-c3ccccc3)c3c(NCCN(C)C)ncnc32)cc1 6871433 LIQIHPYNFKYWHV-UHFFFAOYSA-N 387.487 4.070 0 40 GIAB Cc1cc(OCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1Cl 6886352 CLBYWCOPSBGKDE-UHFFFAOYSA-N 386.831 4.494 0 40 GIAB COc1ccc(N(Cc2cc(C)on2)S(=O)(=O)c2cc(C)ccc2C)cc1 7004430 URNCKVCHWBIBIM-UHFFFAOYSA-N 386.473 4.004 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1Br 7052579 PPXXPRXHQFJAJX-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@H](NC(=O)c1cccs1)C(C)C 7278122 UVRKDDNDRJTDCH-GOSISDBHSA-N 388.533 4.447 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCOc2ccc(Cl)cc2)c1 8163444 LOFAITYMANAITE-UHFFFAOYSA-N 390.867 4.496 0 40 GIAB C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1 8533036 HHEYMNJAQMLGBR-OAHLLOKOSA-N 397.519 4.320 0 40 GIAB NC(=O)c1ccc(NC(=O)c2csc3c2CC[C@H](c2ccccc2)C3)cc1 8705106 LWQQMGBARGFLCB-INIZCTEOSA-N 376.481 4.372 0 40 GIAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(C)c1 8724751 RNEWYCPYFGPSLG-HNNXBMFYSA-N 391.500 4.432 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(C)c(C)cc3C)ccc21 8840558 IKFRVJPENWTDJV-UHFFFAOYSA-N 386.517 4.102 0 40 GIAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4ccccc4)cnc3c12 9576877 KIWNANLLLJFWNV-UHFFFAOYSA-N 384.464 4.425 0 40 GIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc2cccnc12 9996192 MSPONJFAZGJKKJ-UHFFFAOYSA-N 395.871 4.471 0 40 GIAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2c1 10253527 AOCWOKSBYNOWJE-UHFFFAOYSA-N 388.514 4.348 0 40 GIAB Cc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 10543779 FJSRUIDVTVFMID-UHFFFAOYSA-N 385.460 4.192 0 40 GIAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc(Cl)c1OC 10545448 ROAMDYUUSPLGKF-ZDUSSCGKSA-N 399.878 4.253 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cc(C(C)(C)C)n[nH]3)[C@@H]3CCCC[C@H]32)cc1 12087513 DROSQCJZRIFHBA-JYWFKMLOSA-N 381.520 4.418 0 40 GIAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc2ncsc2c1 12232675 VTCGLGRAJOJCKV-UHFFFAOYSA-N 379.466 4.376 0 40 GIAB CCn1cc(C(=O)N[C@H]2CCC[C@@H](c3c[nH]c4ccc(OC)cc34)C2)c(C)n1 12276854 SAXQDQBXPXYNQJ-CVEARBPZSA-N 380.492 4.158 0 40 GIAB Cc1c(-c2ccccc2)sc2ncnc(N3CCN(c4nccs4)CC3)c12 12769204 RPKQZNFDISSLSN-UHFFFAOYSA-N 393.541 4.450 0 40 GIAB COC(=O)[C@@H](CCSC)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 12874656 MBZDXXYORTYEEZ-CYBMUJFWSA-N 383.922 4.093 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1ccc(OC(F)F)c(Cl)c1 12876715 DRIQLYVTGLWQLX-UHFFFAOYSA-N 376.812 4.418 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(F)cc3)nc2C)cc1 12899386 UUTBIOXKXSYACK-UHFFFAOYSA-N 383.448 4.146 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c2c(C)noc2n1 12905618 KXGFHQAVSRLLPW-UHFFFAOYSA-N 392.484 4.469 0 40 GIAB COc1cc(CN(C)CC(=O)Nc2cccc(Cl)c2)ccc1OC(F)F 13096166 FARIQJKXXSLEIF-UHFFFAOYSA-N 384.810 4.021 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13682354 OMXYUADGUJCQGS-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB COc1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1OC 14125093 AZIYONKWMAOLEX-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB COC[C@H](C)NC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C 14229542 WQHQYYNZYPUDBJ-LBPRGKRZSA-N 386.521 4.122 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc(C)c1Cl 14398076 KOUCAFNRPBXCKN-SFHVURJKSA-N 386.923 4.069 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3)c2)cc1 15344255 LARNCXNPOSCVHK-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N(C)C)o1 15860395 FRGAMVLQMYDGRS-FQEVSTJZSA-N 393.487 4.155 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc1 16574959 ZYWDMZDTGVSUGA-UHFFFAOYSA-N 375.424 4.474 0 40 GIAB COC(=O)c1cc(C)sc1NC(=O)c1cc(C)nc2c1c(C)nn2C(C)C 17078914 NDIGJLISEQRLEG-UHFFFAOYSA-N 386.477 4.038 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3csc(C)c3)CC1)N2 19128897 IFHISKQHCBFIOM-JKSUJKDBSA-N 394.491 4.104 0 40 GIAB COc1cc2c(cc1CN[C@@H](Cc1cccs1)c1nc(C)cs1)OCO2 19240076 CITQUIULVIXKOI-HNNXBMFYSA-N 388.514 4.324 0 40 GIAB COCc1ccc(OC)c(CN2CCc3onc(Nc4cccc(F)c4)c3C2)c1 19594359 AYYKAKLXNBBWPC-UHFFFAOYSA-N 397.450 4.271 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1C[C@@H](C)N1CCCCC1 19719655 APDLFQPYJGCACV-MRXNPFEDSA-N 381.499 4.366 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)cs2)c1 19796543 GVGDCFSIJTYXQY-LBPRGKRZSA-N 379.441 4.090 0 40 GIAB CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1cccc(NC(C)=O)c1 19928690 PPDGELAUSFAFPF-UHFFFAOYSA-N 394.500 4.207 0 40 GIAB COc1cccc(-c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3o2)c1 21579274 IAJWJVZKLVAOFO-UHFFFAOYSA-N 380.425 4.304 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1CCSC1=S 22961444 BFLZLMSPUCGVQT-UHFFFAOYSA-N 394.569 4.262 0 40 GIAB C[C@@H](SCc1nc(-c2cccs2)no1)C(=O)NCc1ccccc1Cl 24843731 KKJBXYATJOMDSS-LLVKDONJSA-N 393.921 4.390 0 40 GIAB CCOc1ccc(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 26688647 GYTAVTNHEVRCMO-HXUWFJFHSA-N 380.469 4.198 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(F)cc2)ns1 27580447 MGMYBPYZAIQJDM-CQSZACIVSA-N 375.400 4.279 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@H]2C)OCO4)cc1 31860892 OFWNMZRXUNSPIH-BJQRDSPESA-N 381.472 4.396 0 40 GIAB CCCCN1C(=O)COc2ccc(NC(=O)c3cc(-c4cccs4)on3)cc21 32593485 MFLDCXPLMUWCKG-UHFFFAOYSA-N 397.456 4.181 0 40 GIAB CN1CCC2(CC1)C[C@H](NC(=O)Nc1ccc(F)cc1F)c1ccccc1O2 32814636 QJOHLXXHDPTGEM-SFHVURJKSA-N 387.430 4.075 0 40 GIAB Cc1cc(C)n(-c2ccc(CSc3nc4nc(C)c(C)c(C)n4n3)cc2)n1 32937882 AJKCPIAEMYCVQN-UHFFFAOYSA-N 378.505 4.144 0 40 GIAB C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(Br)cc4)cn1c23 33088863 QMQFILYDBGIKBD-NSHDSACASA-N 383.245 4.133 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1F 35311117 CUURXHWXZMAGCM-AYHJJNSGSA-N 395.478 4.482 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)ccc2s1 40082394 GHNWLQGKFVVUAN-OAHLLOKOSA-N 394.452 4.143 0 40 GIAB COc1ccc(NC(=O)N(C)Cc2ccccc2Br)c(OC)c1 40098635 LFWWAHGWADRLTF-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40104452 MGSJJXARFBGJCK-UHFFFAOYSA-N 393.443 4.383 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)C1 45887349 FAJGCJCLWCDUSJ-VIFPVBQESA-N 391.210 4.239 0 40 GIAB O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)c2ccc[nH]c2=S)cc1 54030958 ZNLFSKPVTOLXHR-UHFFFAOYSA-N 381.432 4.066 0 40 GIAB C[C@@H](NCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc2ccccc12 57289975 GKFXMGXHIPAKBQ-QGZVFWFLSA-N 387.483 4.256 0 40 GIAB OC1(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)CCCCC1 66476098 LTPRMLPRFYKQIE-QGZVFWFLSA-N 391.512 4.051 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCSCC2)o1 84195475 AVVSQZDKJSLJFK-PKNBQFBNSA-N 393.512 4.419 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(-c2cccc(Cl)c2)nn1 90610273 LGIQGBIMABXPKH-UHFFFAOYSA-N 382.729 4.072 0 40 GIAB O=C1COc2cc(NCc3ccccc3OCc3ccccn3)c(Cl)cc2N1 95455308 MWHBFABBVLEMLP-UHFFFAOYSA-N 395.846 4.257 0 40 GIAB CCc1nc2ccc(C(=O)Nc3ccc(N4CC[C@H](OC)C4)cc3)cc2s1 96122263 LXTNYMYXHIGTML-KRWDZBQOSA-N 381.501 4.336 0 40 GIAB COc1ccc(CN2[C@@H]3CC[C@@H]2CC(NC(=S)Nc2ccccc2C)C3)cc1 100423520 NDJRDINZLOPMIJ-WOJBJXKFSA-N 395.572 4.486 0 40 GIAB CCCCCCn1c(=O)c(-c2nc3ccccc3c(=O)[nH]2)c(O)c2ccccc21 100504356 LQTSLACJKILUIQ-UHFFFAOYSA-N 389.455 4.191 0 40 GIAB COC(=O)[C@H](NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(C)C 100970321 MBXPAINOGTVTGE-JVDQWIMOSA-N 383.532 4.229 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)CCc1ccc(OC)c(OC)c1)CC(C)(C)O2 219281975 AIMMICCHNPZGGV-SFHVURJKSA-N 399.487 4.064 0 40 GIAB Cc1ccccc1[C@H]1CCN(C(=O)c2cc(-c3cccnc3)on2)CCS1 219290792 AMJUMZMLFGBMAX-HXUWFJFHSA-N 379.485 4.365 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCS[C@H](c2cccs2)CC1 219463853 JBCRTRMBDLHORC-IBGZPJMESA-N 383.542 4.313 0 40 GIAB CCc1ccccc1NC(=O)[C@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558675 NERUMPXOBYXMHA-FQEVSTJZSA-N 388.533 4.049 0 40 GIAB CN(c1cccc(C(=O)NCCC2=CCCCC2)c1)S(=O)(=O)c1ccccc1 222531637 QKKRSJRIHPIQDC-UHFFFAOYSA-N 398.528 4.132 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 222673088 CAJGXCCNHARMBO-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223044475 DXIMGOAPQGLEFU-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 224330589 JCSIJAXBTGFCNL-NHCUHLMSSA-N 376.529 4.468 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccccc1OC 224474534 XGUWEHDDYMODGQ-GOSISDBHSA-N 379.909 4.415 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)ccc21 225121548 BGEOOOWXHXBDFZ-GFCCVEGCSA-N 390.892 4.451 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225132437 XXYYBVSCOSHECX-UXHICEINSA-N 380.532 4.178 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225612177 KCPIHDVEVSANOG-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225643129 PDDQHYYARIVIGJ-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB C[C@@H](NC(=O)Cn1ccc(=O)c2ccc(Cl)cc21)c1ccc(Cl)cc1 225737312 OOHSUXJNOWMGAA-GFCCVEGCSA-N 375.255 4.186 0 40 GIAB Cc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Br)n1 225815506 KCTDGYDUMIRUNJ-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB O=C(O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)o1 226352947 ONEZACTVAMMQSP-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@H](c2ncon2)[C@H](c2ccccc2)C1 238828612 FJBIVAZOWQEKBL-DLBZAZTESA-N 392.846 4.228 0 40 GIAB CSc1ccc(/C=C/C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1 253402804 OTQYRIJBEOQGFS-VMPITWQZSA-N 381.545 4.158 0 40 GIAB CN(C(=O)c1ncc2n1CCC[C@H]2N(C)Cc1cccc(F)c1)C1CCCCC1 306136392 PSHIGABFRAITIV-HXUWFJFHSA-N 398.526 4.394 0 40 GIAB O=S1(=O)c2ccc(-c3ccsc3)cc2[C@H]2CN(Cc3ccsc3)C[C@@H]21 306141342 VSQWMVTZFPJMOA-MJGOQNOKSA-N 387.551 4.232 0 40 GIAB COc1ccccc1NC(=O)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390829847 GZRXQAFBHNKSGC-UHFFFAOYSA-N 396.413 4.387 0 40 GIAB O=C1/C(=C\c2ccncc2)N=C(c2ccccc2Cl)N1c1ccc(O)cc1 408843816 SMVFIOSHYFPGDN-CPNJWEJPSA-N 375.815 4.275 0 40 GIAB CO[C@@H](CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC1 617147964 LJSVIJJEGYKHRL-BEFAXECRSA-N 393.405 4.154 0 40 GIAB CC1CC(C(=O)Nc2ccc3c(c2)C2(CCOCC2)C(=O)N3c2ccsc2)C1 1565555792 PHKMHWOQGXOZAH-UHFFFAOYSA-N 396.512 4.459 0 40 GIAB O=C(NCc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2ccsc2)s1 1775967521 VEWXZVYBAZAUQH-HNNXBMFYSA-N 376.478 4.149 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1 947357 XMGNXMDDUPZMDP-UHFFFAOYSA-N 394.283 4.453 0 40 GIAB COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccccc4)sc3n2)c1 1300516 SASUUJKRYSIEGM-UHFFFAOYSA-N 389.480 4.484 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)/C=C/c1ccccc1)C2 1377908 ZOYZRUZZBHQKFV-LKNVEGBXSA-N 390.527 4.410 0 40 GIAB O=C(Nc1ccc(-c2ccc(Br)cc2)oc1=O)c1cccs1 1392444 OQEKOWSRJZZBAF-UHFFFAOYSA-N 376.231 4.383 0 40 GIAB COc1cccc(CN2C(=O)O[C@H](c3ccccc3)[C@]2(O)c2ccccc2)c1 1422464 HVCUUBRJODAZEE-FYYLOGMGSA-N 375.424 4.234 0 40 GIAB CC(C)OC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 2371305 LRFHSQXBPOZWAH-UHFFFAOYSA-N 394.862 4.434 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1c2ccc(F)cc2CC[C@@H]1C)CC3 2376563 NMWYUKDZXSYPCZ-INIZCTEOSA-N 391.490 4.341 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)SC2=N1 2463309 HOAZQRJUMCYBQN-MLGOLLRUSA-N 392.908 4.188 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1 2626738 NLHJENVWIWZJLA-UHFFFAOYSA-N 387.896 4.183 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)Cc3c(Cl)cccc3Cl)c2C(N)=O)C1 2654995 GWQYUSHBHRFZFJ-VIFPVBQESA-N 397.327 4.460 0 40 GIAB COc1ccccc1-n1c(SCc2cccc(C)c2)nc2c(c1=O)SCC2 2719840 JKQKQTBIJHMMIL-UHFFFAOYSA-N 396.537 4.490 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)c1cc(C)n(Cc2cccs2)c1C 3405706 JXHFEOAFQXPYIJ-UHFFFAOYSA-N 382.485 4.435 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)c4c(F)cccc4F)n3n2)c1 4374650 ZADORAZPYRIXMF-UHFFFAOYSA-N 398.438 4.017 0 40 GIAB Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 5197448 QWKKGODVRXOSMQ-INIZCTEOSA-N 394.427 4.054 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1 5864625 SSPCFZODZJBLPW-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(C)cc3s2)C(C)C)c1 6566614 JVLKZGWAICPHHI-SFHVURJKSA-N 381.501 4.306 0 40 GIAB CCOc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1 6618202 UOAHADZRUPWGEE-GFCCVEGCSA-N 392.249 4.032 0 40 GIAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1N=CC[C@@H]1c1ccccc1 6663003 WBBONQFSJACIQG-MRXNPFEDSA-N 398.875 4.442 0 40 GIAB C[C@H]1CCCCN1C(=S)SCC(=O)Nc1nc2c(s1)C[C@H](C)CC2 6851949 KIDMRSCREYPPAI-NEPJUHHUSA-N 383.608 4.099 0 40 GIAB COc1ccccc1OC(=O)COc1c(C)cc(Br)cc1Cl 7668362 ATLQYJDXMKODMC-UHFFFAOYSA-N 385.641 4.404 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1OC 7723912 RFANEMMWTRHICM-UHFFFAOYSA-N 390.411 4.287 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(C)c2c1 7974423 FTIMIKCZYIKHAQ-UHFFFAOYSA-N 398.484 4.431 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1 7989344 FIXJAWHYMVGECD-UHFFFAOYSA-N 387.483 4.483 0 40 GIAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1Cc1ccccc1Oc1ccccc1 8127767 ILSHQJASSFZZIO-XMMPIXPASA-N 384.435 4.372 0 40 GIAB O=C(c1cc2c(s1)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8137120 HKWVAPUUPIEYNK-UHFFFAOYSA-N 380.435 4.218 0 40 GIAB COc1ccc(-c2noc(COC(=O)c3cccc(C(F)(F)F)c3)n2)cc1 8449200 NFEZOYJLUIOENN-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB NC1=N[C@H](c2ccccc2)CC(c2cc(Cl)cc(Br)c2O)=N1 8655586 LHDPNKPECLCVAY-ZDUSSCGKSA-N 378.657 4.057 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2cccc(C)c2)cc1 8747988 BRDZXLIWJDRKKS-FMIVXFBMSA-N 378.428 4.488 0 40 GIAB CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 8774665 VVPBHPZFHOLWTG-UHFFFAOYSA-N 386.945 4.279 0 40 GIAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@H]3C(=O)NCc2cccs2)cc1 9132170 YUNKTBADBPELKX-OAHLLOKOSA-N 397.525 4.112 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)Nc2cccc3ncccc23)cc1 10271635 DNQAOECOJLKATB-UHFFFAOYSA-N 390.468 4.160 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10314321 HXMDKWHIOIKVTG-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 10314797 QYOBYYDUPGCCND-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 10433940 SGAXQWUTPCSFFT-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COc1cc(CNC(=O)N[C@H](C)c2cc3ccccc3o2)cc(OC)c1OC 10466631 DIJZYZKGGPMYJB-CYBMUJFWSA-N 384.432 4.019 0 40 GIAB CC(C)Oc1cccc(CCCNS(=O)(=O)Cc2ccccc2Cl)c1 10543288 UKKLUCPPCSJDNE-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB Cc1cccc(Nc2ccccc2C(=O)NCCc2nnc3ccccn23)c1C 11546430 MTVDNNHQEWGKHW-UHFFFAOYSA-N 385.471 4.062 0 40 GIAB COc1cc(-c2nc3cnccn3c2NCc2cccs2)cc(OC)c1OC 12113815 LGTMYLAYTAGEPR-UHFFFAOYSA-N 396.472 4.096 0 40 GIAB CC(C)(C(=O)N1CCC[C@H]1c1nc(-c2cccnc2)n[nH]1)c1ccc(Cl)cc1 12115778 YJNAFHHUDNSESM-KRWDZBQOSA-N 395.894 4.161 0 40 GIAB O=C(CCC1CCCC1)N1CCC[C@H]1Cn1nc(-c2ccc(F)cc2)ccc1=O 12182332 MRUZDCCLOTYTHG-FQEVSTJZSA-N 397.494 4.011 0 40 GIAB COc1ccc(CN(Cc2[nH]c3ccccc3c2Cl)C[C@H](C)O)cc1OC 12185571 YVJGWTZAKJHIND-AWEZNQCLSA-N 388.895 4.222 0 40 GIAB O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cc(-n2cnnc2)ccc1Cl 12361843 CIXYVBDSKGGBMP-UHFFFAOYSA-N 387.270 4.383 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(Br)cc1F 12554955 HFECXTBJYNWGER-UHFFFAOYSA-N 375.241 4.363 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c1 12631256 UKPUWKBVSDQXKE-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB CCOc1ccc(CN(C)C(=O)COc2ccc(C)c3c2C(=O)C[C@H]3C)cc1 12788343 FMOACWGJUHAMEL-MRXNPFEDSA-N 381.472 4.121 0 40 GIAB COc1ccc(-c2nc(C(=O)NCCc3ccccc3C)cs2)cc1OC 12917596 OXGHWAUGAMJDHT-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB C[C@@H](CC(=O)N[C@H]1CCSc2ccc(Cl)cc21)NC(=O)c1ccccc1 12985952 IWMKSIIVEGYREV-GUYCJALGSA-N 388.920 4.202 0 40 GIAB CSc1cccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1 12990326 PACMNRQDNOTCMR-UHFFFAOYSA-N 386.561 4.460 0 40 GIAB CC(C)(C)NC(=O)c1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1 13012001 GWYGREOPBIFQEP-UHFFFAOYSA-N 378.831 4.025 0 40 GIAB CC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Cl)c(Cl)c1 13573040 YWGXKVBZTKLNIA-NSHDSACASA-N 382.276 4.169 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 14048701 MIENOFXPTHCKJF-YLJYHZDGSA-N 380.469 4.060 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N(C)[C@@H](C)c2ccccc2)c(OC)c1 15367102 WRZGNUPICYVYHW-UWJYYQICSA-N 382.504 4.060 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCc1csc(-c2ccc(C)cc2)n1 15832522 MBTDZHXGRHMUKJ-OAHLLOKOSA-N 382.485 4.211 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)cc1Cl 15859050 IFTAXRPTIJLUAH-NSHDSACASA-N 379.243 4.136 0 40 GIAB CC(C)(C)c1ccc(O)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1 17360873 GZWHCXFZDHHLFB-UHFFFAOYSA-N 398.478 4.320 0 40 GIAB CC(C)C(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1 19085411 MJSKZSXWZAJRGD-HSZRJFAPSA-N 398.572 4.311 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(C)cc1 19135549 TWFLHFVKZJLEDC-FQEVSTJZSA-N 375.472 4.056 0 40 GIAB Cc1ccc(C2(CNC(=O)CCc3cn(C)c4ccccc34)CCOCC2)cc1 19208669 YLFCNMDBVBDEGA-UHFFFAOYSA-N 390.527 4.284 0 40 GIAB Cc1nc2c(c(N3CCC(c4ccncc4)CC3)n1)CN(Cc1ccccc1)CC2 19286194 FMYSKCAPELUBNQ-UHFFFAOYSA-N 399.542 4.122 0 40 GIAB O=c1c2cnc(N3CCCCC3)nc2ccn1-c1ccc(Cl)cc1Cl 19958929 YSLYVCLZGUDWSJ-UHFFFAOYSA-N 375.259 4.078 0 40 GIAB CC(C)CNC(=O)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20468622 FIUVTNSVNCNPRY-QGZVFWFLSA-N 384.867 4.435 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(C)cc1C 20744342 KVEUTDYXARELOM-GOSISDBHSA-N 390.443 4.347 0 40 GIAB CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(CC)cc2)n2c1nc1ccccc12 21005915 FTJNKEAXAXYOEK-FQEVSTJZSA-N 390.487 4.315 0 40 GIAB CSCc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c1 22749883 FYKQPTPSOFLYMO-SFHVURJKSA-N 385.920 4.456 0 40 GIAB Clc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)c(Cl)c1 23115083 SZGYGJQJLKZQLJ-UHFFFAOYSA-N 376.287 4.224 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CCCC3)c3nc4ccccc4n32)cc1 23382330 JLNCHIZMALFQGW-HXUWFJFHSA-N 388.471 4.204 0 40 GIAB COc1ccc(-c2c[n+](-c3ccc(OC(F)F)cc3)c3n2CCC3)c(F)c1 27788701 LUXQHVFRXFRNTE-UHFFFAOYSA-N 375.370 4.127 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1Cl 28288895 JMEACEKAWLAQID-GOSISDBHSA-N 398.890 4.259 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 30849202 IFXUISQXPLEHIQ-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB Cc1ccc([C@H](NC(=O)NCCCN2CCCCCC2=O)c2cccs2)cc1 32794860 CAZTYMZGRGDVMN-NRFANRHFSA-N 399.560 4.238 0 40 GIAB CC(C)C(NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)C(C)C 38849188 BVMRNEJEIVPIGK-UHFFFAOYSA-N 395.385 4.458 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)cc1 40073358 ACMXRIYOZRYASJ-KRWDZBQOSA-N 393.270 4.245 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c(C)c1 40081729 SPAXQFFBHLHWFA-VMPITWQZSA-N 391.467 4.167 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)[C@@H](C)c3ccc(F)cc3)C2)cc1 40082202 NHDKGBUHEABLMC-PXNSSMCTSA-N 382.479 4.206 0 40 GIAB NC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c1 40130577 CXNFYJATYZJOKE-UHFFFAOYSA-N 398.422 4.118 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2ccc(O)cc2)CC(O)=N3)cc1 40310168 RPALEDHIXHHUIN-INIZCTEOSA-N 378.384 4.013 0 40 GIAB biogenic CCCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)[C@@H](C)O3)cc1 41014467 IZDQYPBWVYFODQ-OAHLLOKOSA-N 382.460 4.252 0 40 GIAB CCN(Cc1cc(=O)[nH]c2c(C)cc(C)cc12)C(=O)Nc1ccccc1OC 41076935 KLRNZPQQYCJKLQ-UHFFFAOYSA-N 379.460 4.208 0 40 GIAB COC(=O)c1sc(Cl)cc1S(=O)(=O)Nc1cccc2ccccc12 44903446 KBSQRJDNVSLKOG-UHFFFAOYSA-N 381.862 4.142 0 40 GIAB C[C@H]1c2ccsc2CCN1S(=O)(=O)Cc1cccc(C(F)(F)F)c1 58228247 VVOHTCPKYMJYIG-NSHDSACASA-N 375.437 4.216 0 40 GIAB CCCCc1nnc(NC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)s1 58355385 BVSJWXFFZDKPFN-UHFFFAOYSA-N 375.420 4.103 0 40 GIAB O=C(c1cnc(NC[C@H]2COc3ccccc3C2)c(Cl)c1)N1CCCCC1 60445972 XFGYFZIHEKWDGK-HNNXBMFYSA-N 385.895 4.024 0 40 GIAB CCCCN(CCCC)C(=O)CN(CC)CC1CCN(c2ccccn2)CC1 72305006 ZLKXEWNBEQTOHY-UHFFFAOYSA-N 388.600 4.049 0 40 GIAB Cc1ccccc1-c1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)n[nH]1 72313733 JFRREMTXRCJYEU-UHFFFAOYSA-N 381.379 4.205 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)CC(C)(C)C)c1C 72341500 GFPPJFCTIIUHCJ-KRWDZBQOSA-N 399.539 4.304 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(OC)c3)sc2c1 72414471 NQTJUXKKPWGRRN-UHFFFAOYSA-N 398.893 4.158 0 40 GIAB O=S(=O)(Nc1ccc2nc(C3CC3)[nH]c2c1)c1ccc(Br)cc1 79501640 YEHHLMTZYYPPMI-UHFFFAOYSA-N 392.278 4.004 0 40 GIAB Cn1cc(CCOC(=O)c2csc(-c3ccc(Cl)cc3Cl)n2)cn1 95959798 TVCMREOVOOLSLQ-UHFFFAOYSA-N 382.272 4.250 0 40 GIAB C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)CCc1ccc(Cl)s1 95972214 MABZMJVWXZKNJB-CHWSQXEVSA-N 386.945 4.238 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)cc1 97002638 FKTLIKQILXSYGC-PXAZEXFGSA-N 393.468 4.363 0 40 GIAB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@@H]2Nc3ccccc3N(C)[C@H]2O1 100474145 DZCIUYJBFWBQJD-NOODBPRFSA-N 382.504 4.305 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1 102625575 JOTJAMWLKUURAH-XMDBHEJHSA-N 391.467 4.448 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1C 165720232 MSFGXIVVSAOJNF-USNOLKROSA-N 388.467 4.091 0 40 GIAB Cc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2C)CCS1 219307450 AMLPXCSUJHYJMN-GOSISDBHSA-N 379.522 4.311 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl 222514823 GASANKPAAMZRLM-UHFFFAOYSA-N 394.924 4.113 0 40 GIAB Cc1cccc(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1C 222823219 AMPNIPMSKBCUCU-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(N3CCOCC3)cc2)cc1C(C)C 223317804 LJZHNMCRQJAVJJ-SFHVURJKSA-N 396.531 4.455 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)ccc1N1CCCC1=O 223474089 AZBOAPOWWLQAQH-QGZVFWFLSA-N 392.499 4.407 0 40 GIAB Cc1cccc(OCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 224480807 NAOOKTFCWZIRPZ-UHFFFAOYSA-N 383.469 4.145 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 224664982 HDKAFWXKAPVLPR-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COCC(C)C 224735119 UDDNFJPWSMNBHQ-UHFFFAOYSA-N 385.504 4.239 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)[nH]1 224885448 CQOUUDJKBXWCJB-ZWKOTPCHSA-N 384.892 4.254 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1C 225544222 HTIDWMBQSNCXLK-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N[C@@H](c1cccnc1)C1CCOCC1 225623732 ZMNKSIPEBMLBJA-QGZVFWFLSA-N 379.382 4.390 0 40 GIAB C[C@@H](COc1ccccc1)NC(=S)Nc1ccc(Br)cc1F 225783148 MWIQHOZJRZKSFG-NSHDSACASA-N 383.286 4.342 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccccc2Cl)no1 225811932 LLXSWSOWSXEDCY-OAHLLOKOSA-N 383.879 4.460 0 40 GIAB CCOC(=O)Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 225898869 YWWSVHXMIHVZMO-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB C[C@H](N[C@H]1CCO[C@H]1c1ccc(Cl)cc1)c1nnnn1C1CCCCC1 249086934 SISZWIKODIOOBD-KKXDTOCCSA-N 375.904 4.013 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3cc(-c4c(C)noc4C)ccn3)CC2)cn1 257335151 YIWZFYKQGRRZLQ-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3C[C@H]3CCCO3)N21 260788404 ZTTHKDXAEIIQQI-XNFNUYLZSA-N 382.533 4.042 0 40 GIAB COC(=O)c1c(NC(=O)CSCc2ccc(C)cc2)sc2c1CCC2 408576338 SOXNWLJGZUPFIY-UHFFFAOYSA-N 375.515 4.204 0 40 GIAB COc1ccc(OC)c(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c1 408802362 DNCVUWWKZHGIPV-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB O=C(c1c[nH]nc1-c1ccccc1Cl)N1CC[C@H](COc2ccccc2)C1 508120345 NTAUHPKYPPSUQW-HNNXBMFYSA-N 381.863 4.271 0 40 GIAB CNC(=O)Cc1ccc(NC(=O)C2(Cc3cccc(F)c3)CCCCC2)cc1 585083012 ZNLUZZFATSQNHW-UHFFFAOYSA-N 382.479 4.246 0 40 GIAB Cc1noc(C)c1[C@@H](C)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 624083171 WMUCJQMBCQZYIX-SNVBAGLBSA-N 378.354 4.238 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)c2ccc3c(c2)OCO3)N1c1cccc(F)c1 1615153810 FGUIAUDABGVQKC-OALUTQOASA-N 396.462 4.217 0 40 GIAB Cn1nccc1-c1ccc(CCNC(=O)NCc2cccc3ccccc23)cc1 1889303152 KRIWICSAKTYCIM-UHFFFAOYSA-N 384.483 4.282 0 40 GIAB O=C(NCc1ccccc1)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1 1400090 DDULYWOONFBVGG-UHFFFAOYSA-N 387.266 4.133 0 40 GIAB O=C(O)c1cc(Br)c(OCc2ccccc2)c(Br)c1 1746170 QMVAOVCGGJREIA-UHFFFAOYSA-N 386.039 4.489 0 40 GIAB Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)NCc2ccco2)cc1 1994309 XBOGFMQWNANGHJ-UHFFFAOYSA-N 389.407 4.057 0 40 GIAB O=C(O)c1ccccc1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 2286057 TXOWMHJIZVOXKB-UHFFFAOYSA-N 378.167 4.050 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2356494 ASRCQGRHXLPHCD-LBPRGKRZSA-N 393.878 4.338 0 40 GIAB CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 2375713 RECAENDZIRULKY-HNNXBMFYSA-N 388.493 4.471 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2cccc(OC)c2)cc1 2723622 MYGYPMLQQOIGER-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1sc2ccccc2c1Cl 3217028 LVXAXJPDCXSGSN-UHFFFAOYSA-N 385.872 4.296 0 40 GIAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(Cl)cc1 3320139 XYZVHGURIQCEFX-UHFFFAOYSA-N 388.876 4.454 0 40 GIAB Cc1ccc(NC[C@H](NS(=O)(=O)c2ccccc2)c2ccccc2)cc1C 3412584 MKBUIUHBWHVYGB-QFIPXVFZSA-N 380.513 4.435 0 40 GIAB Cc1c(C(=O)OCC(=O)N2CCCC[C@H]2C)oc2ccc(Br)cc12 3476363 WXJIDJPMGLSYCH-LLVKDONJSA-N 394.265 4.062 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(N)c1 3886659 VLRTVDIAROSVEA-UHFFFAOYSA-N 389.304 4.398 0 40 GIAB NC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCCCC2 4134724 PUMMPXWELNIUMZ-UHFFFAOYSA-N 399.335 4.192 0 40 GIAB COc1ccccc1Oc1ccc(S(=O)(=O)NCc2cccs2)cc1 4144484 GLMDRJREWGZXBA-UHFFFAOYSA-N 375.471 4.028 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3cc(Cl)ccc3Cl)c(=O)[nH]c2c1C 4225202 FQFUNHLTVFYCBU-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB COc1ccccc1-c1nnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)o1 4276000 MHYMVZFIDJQZND-UHFFFAOYSA-N 399.406 4.229 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)o2)cc1 4475397 RXABEUCRLUXXCT-UHFFFAOYSA-N 383.473 4.279 0 40 GIAB Cc1ccc(COc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 4565685 ZAGMECKSEXUWMR-HMAPJEAMSA-N 398.487 4.344 0 40 GIAB Cc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)[nH]c1-c1ccccc1 4945535 NQQSANTXSIQNPL-UHFFFAOYSA-N 384.530 4.451 0 40 GIAB O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)Nc1ccc2c(c1)OCO2 5107765 XOJYBHZUBITNKT-UHFFFAOYSA-N 399.859 4.257 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(Cl)ccc1OC 5421746 QAURCMMYVQOONI-UHFFFAOYSA-N 398.684 4.392 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 5688010 WNNDJWLHZXAZAF-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 5773694 XCRXPGGUFYOBJK-LJQANCHMSA-N 386.451 4.257 0 40 GIAB Cc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)c(C)c1 5827147 ZTBUUHLYWHUVFZ-UHFFFAOYSA-N 395.513 4.427 0 40 GIAB COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2CCc2ccccc2)cc1 6275090 AHXBGWNUNWNYQA-JOCHJYFZSA-N 394.496 4.053 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1 6343995 QQJZGVDGBLDZMU-QHCPKHFHSA-N 391.854 4.347 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3coc4ccccc4c3=O)n2)cc1C 6471757 JHTBOIIEMOOVMR-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB CCc1cc2c(=O)n(Cc3ccco3)c(SC[C@@H]3CCCCO3)nc2s1 6510867 DDNKKYRYAMGGRS-AWEZNQCLSA-N 390.530 4.323 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(F)cc2)cc1 6630454 PLTMQLIEMOKORT-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)o3)c3ccccc32)c(C)c1 6658606 JPWYBWWOWTUQPU-XMMPIXPASA-N 389.451 4.212 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N1c2ccccc2C[C@H]1C 7235762 OUYBTFJJDVDLKJ-KGLIPLIRSA-N 396.491 4.080 0 40 GIAB COc1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(OC)c1 7307043 NMVULTCCHLAFDC-UHFFFAOYSA-N 389.814 4.243 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@@H]1CCCc2ccccc21 7976470 ZJKZYLZZXINOIF-IUODEOHRSA-N 384.530 4.208 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)Cc1coc2cc(OC)ccc12 8037722 ZEUOVKJYEZWSMI-UHFFFAOYSA-N 382.412 4.329 0 40 GIAB COc1ccccc1/C=C/c1nn2c(COc3ccc(F)cc3)nnc2s1 8393468 SOTSEJCDCBCBNE-IZZDOVSWSA-N 382.420 4.083 0 40 GIAB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccccc1 8412848 UDYYDLPECBGANE-UHFFFAOYSA-N 390.439 4.131 0 40 GIAB COc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 9062634 OODXPGWGXFXJJQ-MRXNPFEDSA-N 386.923 4.438 0 40 GIAB CCOC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1ccc(Cl)cc1 9250065 JNBIFDKYTIQMLB-UHFFFAOYSA-N 378.881 4.259 0 40 GIAB Cc1ccc(NC(=O)CC[C@@H]2N=C(O)N([C@@H](C)c3ccccc3)C2=O)cc1Cl 9477053 WMFRIWNTGDJIOB-KSSFIOAISA-N 399.878 4.253 0 40 GIAB Clc1cc(Cl)cc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 10213467 SSPNMMBJSFSWPV-UHFFFAOYSA-N 379.295 4.122 0 40 GIAB CC1(C)CC(NC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC(C)(C)N1 10404997 RXSHSAFVKIVKPR-UHFFFAOYSA-N 393.531 4.227 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(F)c(Cl)c2)cc1 10490237 GMZSXMWIEIIIIJ-UHFFFAOYSA-N 376.844 4.347 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cccc3cccnc23)C1=O 10536737 LAJSCZRDUDWPKM-DEOSSOPVSA-N 381.435 4.355 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccccc1Br 11070774 ZJOZEVNYHBHNQM-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB O=c1cc(CSc2ncc(-c3ccc(Cl)cc3)o2)nc2sccn12 11300253 ZHCOWORFQLBKEV-UHFFFAOYSA-N 375.862 4.357 0 40 GIAB CC(C)[C@@H](NC(=O)CN(C)Cc1ccccc1Br)c1cccs1 11462237 GEQQOZLRGAAUFW-GOSISDBHSA-N 395.366 4.456 0 40 GIAB C[C@@H](NC(=O)CCc1csc(NC(=O)c2ccc(F)cc2)n1)c1ccccc1 11835094 AZBPSDWDLSYZFL-CQSZACIVSA-N 397.475 4.345 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1 11904318 NQPXZGQSHJNJKB-UHFFFAOYSA-N 379.441 4.010 0 40 GIAB CCc1ccc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)cc1 11917120 YJVAFSKCPIQVSJ-UHFFFAOYSA-N 395.459 4.351 0 40 GIAB COc1ccc(CN(Cc2ccc3ncccc3c2)C[C@@H]2CCCO2)cc1OC 12118238 XUDLKAIHVPRQCZ-NRFANRHFSA-N 392.499 4.433 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Oc2cc(Cl)cc(Cl)c2)cc1OC 12730115 QCVKXIBSZISLNB-LLVKDONJSA-N 384.259 4.094 0 40 GIAB CSc1ncccc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 12755122 BBDIYOQDVKJCLK-KRWDZBQOSA-N 375.925 4.024 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3ccc(F)cc3F)cs2)c1OC 12821697 WKYSAXPRQINUFF-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB COc1ccc([C@H](NC(=O)/C=C\c2ccco2)c2ccc(OC)c(OC)c2)cc1 13124114 QHUZYYMRLOAKCM-BLSBEMRDSA-N 393.439 4.224 0 40 GIAB COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 13634796 GRNHDNQAGOSKOF-QGZVFWFLSA-N 398.260 4.261 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCCCC3)cc2)c1 13669286 AULLWWYCEYAAPI-UHFFFAOYSA-N 380.488 4.410 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1ccccc1N1CCCCC1 15103732 DJKYPQSIBHGAMB-UHFFFAOYSA-N 383.561 4.469 0 40 GIAB COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc3ccc(=O)oc3c1)=C2 15838701 NUMIHWHUDLJLND-UHFFFAOYSA-N 395.798 4.383 0 40 GIAB CC(C)c1ncc(-c2nnnn2-c2ccccc2)c(-c2cc(F)cc(F)c2)n1 16576006 NYMSZYKSTXHVNI-UHFFFAOYSA-N 378.386 4.188 0 40 GIAB CCc1cc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cs1 17080317 DPCPPFCUQJFLQK-UHFFFAOYSA-N 392.937 4.490 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 17286837 RFDZBUMZFULVTQ-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(Cc4ccccn4)C3)c(=O)c2c1C 19561160 DWVUJEFPGJTZQF-GOSISDBHSA-N 396.560 4.430 0 40 GIAB Cc1cccc(CN(CCc2ccccc2)C(=O)c2ccc3c(c2)ncn3C)n1 19718612 JCHASHQDSXPTSW-UHFFFAOYSA-N 384.483 4.162 0 40 GIAB c1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCc3ccccc3C2)cc1 20120933 NUAXDAUIDXZWKJ-DEOSSOPVSA-N 395.510 4.064 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(Cl)cc1 20727865 KAQSFZQOJGCXFV-LJQANCHMSA-N 399.237 4.409 0 40 GIAB CCN(c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1)C(C)C 22172642 GLHZYWJQXICGEQ-UHFFFAOYSA-N 391.566 4.078 0 40 GIAB O=C(CSc1ccc2ccccc2c1)NCC1(N2CCOCC2)CCCCC1 22201141 PUZNCXSUWRIBNH-UHFFFAOYSA-N 398.572 4.083 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)cc12 24032906 NSTUJRFYFNFKLF-UHFFFAOYSA-N 376.441 4.150 0 40 GIAB Cc1cc2oc(=O)cc(CNc3cccc(-c4nnnn4C)c3)c2cc1C(C)C 25705867 JWMULRUYNIOIFZ-UHFFFAOYSA-N 389.459 4.027 0 40 GIAB CCOc1ccccc1C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 27667751 NRVYPBCJWRKHGU-NRFANRHFSA-N 382.504 4.051 0 40 GIAB Cc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)sc2c1 27912257 UKMZSFKUTXWSRB-GFCCVEGCSA-N 385.876 4.250 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1 28292681 QQNKHEQNUVRSAX-GOSISDBHSA-N 398.890 4.259 0 40 GIAB O=C(NCCc1nc(-c2ccccc2)no1)c1cc(-c2ccc(Cl)cc2)on1 32593795 PBHRECKKPMEWOP-UHFFFAOYSA-N 394.818 4.018 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cnn(-c3ccccc3)c2)c2cccs2)CC1 32748019 ORJIVAJPJSUUKD-HXUWFJFHSA-N 394.544 4.137 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1ccc(COc2ccc(F)cc2)o1 32787904 KKECPCCJFXLLPW-UHFFFAOYSA-N 387.382 4.288 0 40 GIAB CCOC(=O)[C@H]1CCCN(C(=O)c2sc(-c3cccc(Cl)c3)nc2C)C1 32841553 BTVAYNGBHDBDPD-AWEZNQCLSA-N 392.908 4.187 0 40 GIAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1 33326011 VAPWTMWZHZWSRA-KRWDZBQOSA-N 379.485 4.379 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)NCc2ccccc2)c1 35311113 GXURTKZQJRVAOV-FRIKZZABSA-N 391.515 4.020 0 40 GIAB O=C(Nc1nnc(SCCN2CCCCC2)s1)c1cccc(Cl)c1 35316075 MCAVFEHQBURDQE-UHFFFAOYSA-N 382.942 4.022 0 40 GIAB CC[C@@](C)(NCc1ccccc1)c1nnnn1-c1cccc(C(F)(F)F)c1 35622572 IMHUZKNQKMBQDX-GOSISDBHSA-N 375.398 4.096 0 40 GIAB O=C(Nc1cc(F)c(F)c(F)c1)[C@@H]1CC(O)=Nc2c(-c3ccccc3)cnn21 35684678 PRTUPXUXIQVTSM-HNNXBMFYSA-N 386.333 4.139 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cc(C)n(C4CCCC4)n3)c12 36612110 KVPQQVCEXBVUSR-UHFFFAOYSA-N 378.480 4.026 0 40 GIAB Cc1cccc2c(=O)n(CC(=O)Nc3ccccc3N(C)c3ccccc3)cnc12 40114565 WCJYODXWUVSJQW-UHFFFAOYSA-N 398.466 4.112 0 40 GIAB CCc1nc(NC(=O)c2cc(OC)c(Br)c(OC)c2)sc1C 40118928 BRXUYQYHRIVMGY-UHFFFAOYSA-N 385.283 4.046 0 40 GIAB COc1ccc(C(=O)Oc2cccc(/C=C3/N=C(c4ccccc4)OC3=O)c2)cc1 41078050 XQYRXWFNJJWGIM-RCCKNPSSSA-N 399.402 4.259 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)Nc2ccccc2-n2nc(C)cc2C)c1 44208763 XCLJACQIXRMZQM-INIZCTEOSA-N 391.475 4.330 0 40 GIAB Clc1cccc(-c2cn3c(COc4ccc5c(c4)OCO5)nnc3s2)c1 45221595 DIDZULHJSSMBKD-UHFFFAOYSA-N 385.832 4.419 0 40 GIAB Cc1cc([C@H]2CCCN2C(=O)c2sc(Cc3ccc(F)cc3)nc2C)on1 48287203 AJINDUBJMCTKKX-MRXNPFEDSA-N 385.464 4.455 0 40 GIAB Cc1nn(C)c2ncc(C(=O)Nc3cccc(-c4nc5ccccc5n4C)c3)cc12 48326163 ZXIDQHXBNSHXDN-UHFFFAOYSA-N 396.454 4.083 0 40 GIAB COc1ccc(CNC(=O)NCc2ccccc2OC2CCCC2)cc1OC 48362694 WWKFMBJSKCVLNV-UHFFFAOYSA-N 384.476 4.025 0 40 GIAB O=C(Nc1ccccc1N1CCCCC1)c1ccc(OCC(F)(F)F)nc1 58315088 YXACNUZJUUDPRU-UHFFFAOYSA-N 379.382 4.265 0 40 GIAB O=C(Nc1ccc2nc(C3CC3)sc2c1)NC1CCN(c2ccccn2)CC1 58454229 DNMSOPMCMYVYFG-UHFFFAOYSA-N 393.516 4.359 0 40 GIAB Cc1cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C)n1Cc1cccs1 60925712 YXHJYORLXJIEGP-UHFFFAOYSA-N 396.512 4.258 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3cnccc3Oc3ccccc3)CC2=O)cc1 65533798 LWZVBWWTEUYKTN-QGZVFWFLSA-N 387.439 4.174 0 40 GIAB COc1ccc(-c2nsc3c2NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 66089829 NFKDIDCABMBNIW-AWEZNQCLSA-N 380.425 4.022 0 40 GIAB O=C(NCc1ccco1)c1cc2ccccc2o/c1=N\c1cc(F)cc(F)c1 67295452 OMQYUDZNWYACCQ-DAFNUICNSA-N 380.350 4.466 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Cc2ccccc2)n1 72357783 WGOPEVGEYBTJOW-JOCHJYFZSA-N 396.487 4.337 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)nc2C1 78960159 QWWRPPAAHCYGQW-UHFFFAOYSA-N 396.512 4.389 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO[C@@H]2CCC[C@@H](C)C2)c1 84026677 UUKNBUJAFKUQJD-FZKQIMNGSA-N 378.494 4.188 0 40 GIAB COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)C(F)(F)F)c1OC 95115917 WMFYHQXYGGTAKU-INIZCTEOSA-N 392.377 4.252 0 40 GIAB O=C(O)c1ccc(-n2ncc3c2N=C(O)CS[C@@H]3c2ccccc2F)cc1 95474699 BOSNHTSSNDLVKC-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB Fc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3c[nH]c4ccccc34)n2)c(F)c1 96112657 DBJFYOPPERUNSV-NRFANRHFSA-N 394.425 4.410 0 40 GIAB biogenic,in-vitro Cc1nc(C2(NC(=O)C(C)(C)Oc3ccc(F)cc3)CCCCCC2)no1 97219399 CBNLCDWLKDJLKM-UHFFFAOYSA-N 375.444 4.040 0 40 GIAB COc1cc(C)c(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1OC 100765653 FKCLYYIKCLJSPV-PMACEKPBSA-N 385.479 4.166 0 40 GIAB CCOc1cccc2sc(NC(=O)CC[C@H]3C(=O)Nc4ccccc43)nc12 100778570 MNKRYSXELLULMX-CYBMUJFWSA-N 381.457 4.150 0 40 GIAB Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1C1CCCCC1 106953523 PKRQFTUFNNJHOM-MOSHPQCFSA-N 377.513 4.380 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCO2)C1(c2ccccc2Cl)CCOCC1 107104840 VDFCLNMFWRJABQ-UHFFFAOYSA-N 394.254 4.409 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 222399569 AWNSKEYQPBRZPX-IBGZPJMESA-N 398.572 4.008 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCCCN2CCCc3ccccc32)ccc1Cl 222858974 WRHKXLHRBRRNSL-QGZVFWFLSA-N 386.923 4.375 0 40 GIAB Cc1ccc(C(=O)NCC2=CCCCC2)cc1S(=O)(=O)Nc1ccccc1 223937865 VDQNKSAEKJPDSN-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB Cc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)nc1 224015756 XAQOROGRUIJZNY-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224136760 IYCQMMAFLXUGDA-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224207304 PAZYYESYQPLREC-NRFANRHFSA-N 394.559 4.344 0 40 GIAB CCc1ccc(CC)c(CNC(=O)C2CCN(Cc3ccccc3F)CC2)c1 224591777 QGNWFDJZCDUMPL-UHFFFAOYSA-N 382.523 4.479 0 40 GIAB COC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2ccccc2c1 225044923 UOZNQVVZBRSZBF-UHFFFAOYSA-N 397.496 4.332 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccccc2)cc1OC 225597069 KJTULJWNDSPYRC-UHFFFAOYSA-N 376.547 4.314 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(C)cc1C)c1ccc(S(C)(=O)=O)cc1 225722048 MJVWHNYLWXVRCI-KRWDZBQOSA-N 376.547 4.145 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCOc2ccccc2Cl)c1 225780396 MQAOTKZYDNWWCY-UHFFFAOYSA-N 392.908 4.191 0 40 GIAB CC[C@H](NC(=O)COc1cccc(C(F)(F)F)c1)c1ccc(OC)c(OC)c1 225814327 AKZKUANUOSBRAZ-INIZCTEOSA-N 397.393 4.369 0 40 GIAB COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)c2ccc(C)cc2)CC1 243713552 PNPOJVHINYBPOF-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB COC1CN(c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)C1 253408819 YTLOBAYHBGHJIP-UHFFFAOYSA-N 379.287 4.400 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@@H](c2cncc(-c3cccc(F)c3)n2)C1 257320507 VXDFNCMSDSTXTB-HSZRJFAPSA-N 393.462 4.173 0 40 GIAB COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)no3)C2)c1 257341529 ZKSWTJCUWKSOQH-GOSISDBHSA-N 397.519 4.125 0 40 GIAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCc2ccc(Cl)cc2)n1 260707763 BSEGTKPJHPPMQO-CQSZACIVSA-N 389.956 4.304 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C 408999316 QVSUVZRQHMOARK-SFHVURJKSA-N 390.867 4.238 0 40 GIAB COc1cc(CN(C)Cc2ccccc2OCc2cccnc2)cc(OC)c1 508023907 BADBRKIAVFOLSK-UHFFFAOYSA-N 378.472 4.310 0 40 GIAB CNC(=O)c1cc(NC(=O)C[C@H](c2ccsc2)n2cccc2)ccc1Cl 524735782 YKZXENPRGMFANY-QGZVFWFLSA-N 387.892 4.181 0 40 GIAB O=C1CCc2cc(C(=O)N3C[C@H](c4ccccc4)[C@@H]4CCC[C@@H]43)c(F)cc2N1 561133479 QCMZXHHRISMAFQ-CDXJDZJCSA-N 378.447 4.119 0 40 GIAB O=C(c1ocnc1-c1ccccc1)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 580037645 IRQAHNAGYNVMQP-CYBMUJFWSA-N 390.365 4.103 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](c2ccc(-c3noc(C(F)(F)F)n3)cn2)C1 585266091 IHQMREZMYGHPHH-LBPRGKRZSA-N 398.385 4.265 0 40 GIAB CC(C)(C)CCCCNC(=O)C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 591763387 UQDGOXVMFXCEIG-UHFFFAOYSA-N 392.503 4.272 0 40 GIAB O=C(O)c1oc2ccc(Br)cc2c1CN1CCO[C@H]2CCCC[C@H]21 652397021 LRGRPCQOJHPUEJ-ZBFHGGJFSA-N 394.265 4.037 0 40 GIAB Cc1noc(C)c1CCNC(=O)N1CCC(CCc2ccc(F)cc2F)CC1 654433445 KOLHWAHUAOOVFG-UHFFFAOYSA-N 391.462 4.167 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1cc(C)nn1-c1cccc(Cl)c1)c1ccccc1 670978065 JQWVHFGBUZMQQQ-LJQANCHMSA-N 396.878 4.040 0 40 GIAB COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)O)cc1 1547139279 WWDSUILWRSPTIE-UHFFFAOYSA-N 378.380 4.459 0 40 GIAB biogenic O=c1c2ccnn2ccn1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 1889101095 BRURMFWJRZMYFF-UHFFFAOYSA-N 379.410 4.387 0 40 GIAB Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1F 1889274685 BZPQZHPWXVOULO-UHFFFAOYSA-N 389.474 4.077 0 40 GIAB CSc1nnc(NC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)s1 682889 BSFCGEMLLHCPLH-LBPRGKRZSA-N 383.498 4.233 0 40 GIAB CN(C)C(=O)[C@]12CC[C@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 703816 VSSGRSJBJUKWDQ-MOPGFXCFSA-N 378.303 4.354 0 40 GIAB CC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)cc1 803885 IUEYUBBRCXDKCZ-UHFFFAOYSA-N 388.452 4.395 0 40 GIAB Brc1cccc(Nc2nc3nonc3nc2NCc2ccccc2)c1 1270862 GSYIHMIQRGIOEJ-UHFFFAOYSA-N 397.236 4.131 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4C)C3)n2)c1 1360485 SRDSCWKFCVUJSU-QGZVFWFLSA-N 377.444 4.073 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363819 ZJNGHUMWDROUTL-OAHLLOKOSA-N 397.862 4.418 0 40 GIAB O=C1CCCC[C@H]1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2623261 FAFSEWMJEDCFQN-LJQANCHMSA-N 393.468 4.267 0 40 GIAB Cc1ccc(NC(=O)CSCCS(=O)(=O)c2ccc(Cl)cc2)cc1C 2655152 GOGSAEWUNXJNDA-UHFFFAOYSA-N 397.949 4.102 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1cc2c(=O)n3ccccc3nc2s1 2722860 ADOWLNRHIFWTKJ-UHFFFAOYSA-N 390.251 4.468 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1 3307395 GIKVEIHCWNIMJJ-UHFFFAOYSA-N 380.444 4.071 0 40 GIAB COc1cc(CC(=O)N2CC[C@@H](C)Sc3ccccc32)cc(OC)c1OC 3428204 KZXDQLJOMVMYSY-CQSZACIVSA-N 387.501 4.172 0 40 GIAB COc1cc(CN(C)c2ncnc3sc4c(c23)CCC4)ccc1OC(F)F 3455509 WVPDYHTZLNXPFX-UHFFFAOYSA-N 391.443 4.426 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)c1 4077747 SESDBUCBQKSVMZ-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CNC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC[C@H](C)C2 4326459 MYTCVOXEMZTUIU-JTQLQIEISA-N 385.514 4.095 0 40 GIAB COc1ccccc1-c1ccc(SCC(=O)Nc2ccc(C(C)=O)cc2)nn1 4356166 SVKFABBUFKNDLC-UHFFFAOYSA-N 393.468 4.086 0 40 GIAB CN(C)CCCN(C(=O)c1cccs1)c1nc2c(F)cc(F)cc2s1 4359812 QHHZQQCLMJTJEK-UHFFFAOYSA-N 381.473 4.235 0 40 GIAB CCCCCOc1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 4524893 HOGJWAYVDQHLFL-OAQYLSRUSA-N 382.485 4.141 0 40 GIAB COc1ccc(NC(=O)CCCCCn2cnc3ccccc3c2=O)cc1Cl 5269595 LRCXAQCQJYRPOU-UHFFFAOYSA-N 399.878 4.258 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(Cl)cn1 5358800 IBPCVWQJOWQQKU-UHFFFAOYSA-N 391.909 4.121 0 40 GIAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2 5434161 RNTUKDMFWILJAG-QFBILLFUSA-N 394.490 4.295 0 40 GIAB biogenic,in-vitro Cc1cccn2cc(CSc3nnc(C4CC4)n3Cc3ccccc3)nc12 5982335 NAGGUZBETWAPGL-UHFFFAOYSA-N 375.501 4.452 0 40 GIAB CCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCCC2)cc1 6073296 XIMOYJPIEGDZEF-SFHVURJKSA-N 387.505 4.267 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2cn3cccc(C)c3n2)n1 6463777 LIYDJIHHCAOBQN-UHFFFAOYSA-N 385.880 4.382 0 40 GIAB O=C(NCc1ccccn1)c1ccc2nc(-c3ccoc3)c(-c3ccoc3)nc2c1 6678117 KGJRJNGQHPZNDH-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCN(c2ccccc2)CC1 6821134 YQRSJJJPNVTLSW-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB O=C(C(=O)N1CCc2ccccc2C1)c1c(-c2ccccc2)cc2ccccn12 7604368 GCLDTSADSWUZQJ-UHFFFAOYSA-N 380.447 4.374 0 40 GIAB CCOc1cc2c(cc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1C)O[C@@H](C)C2 7987067 FJJIOZDIUWATCA-KIUWMYQTSA-N 397.471 4.386 0 40 GIAB Cc1nnc(COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)o1 7988260 LRFQJQCBEHKUJU-CQSZACIVSA-N 379.460 4.434 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810454 PHXVUJDNRJFVDL-LBPRGKRZSA-N 398.887 4.198 0 40 GIAB CC(=O)NCc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1 8941907 MQINSBJVJPRCJZ-JOCHJYFZSA-N 392.886 4.496 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3C)ccc21 8958973 OVPXSLANFJKPML-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1Cl 9063483 BTWJDIZOPOVOCY-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB c1ccc(-n2nnnc2CSc2nc3c(n2-c2ccccc2)CCCC3)cc1 9833838 SMBHBONQWRAEKV-UHFFFAOYSA-N 388.500 4.019 0 40 GIAB COc1cc(CCNC(=O)N(C)[C@H](C)c2ccccc2)ccc1OC(F)F 10023823 DOTKUPIEOIQCDF-CQSZACIVSA-N 378.419 4.242 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccc(F)cc4)nc3C2)cc1OC 10156662 BLGXQRFBZYKAFS-AWEZNQCLSA-N 393.418 4.289 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c1 10361837 HKZZKBGPWSNDDD-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB COc1ccc(F)cc1C(=O)COC(=O)c1sc(-c2ccsc2)nc1C 10804545 XRKQZYFNDYAPLS-UHFFFAOYSA-N 391.445 4.367 0 40 GIAB CC(=O)c1ccccc1OCCOC(=O)Cc1csc(-c2cccc(F)c2)n1 11165244 KJVZYKIJWRTLPR-UHFFFAOYSA-N 399.443 4.317 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nnc(C2CC2)n1C)c1cccc2ccccc12 12746412 MBXONNWTDMYQAJ-CQSZACIVSA-N 380.517 4.379 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)Cn3nc(C)c4ccccc4c3=O)cc2)cc1 12860971 ZICCFDQGEFPAHF-UHFFFAOYSA-N 399.450 4.444 0 40 GIAB CCN(CC(=O)Nc1ccc(OC)cc1)Cc1coc(-c2ccc(C)cc2C)n1 13008882 WCCKOTPEDXGLIW-UHFFFAOYSA-N 393.487 4.428 0 40 GIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(F)cc2)N1Cc1ccco1 13126986 ZFHOAABWSJRMCN-NRFANRHFSA-N 389.386 4.260 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)C[C@H]3C=CCC3)cc2)n1 13228138 ZOZHTAULFCYHPA-SFHVURJKSA-N 384.483 4.487 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1cccc(C)c1 19234432 AZVXHCWHBVWENF-HXUWFJFHSA-N 375.472 4.056 0 40 GIAB COc1ccc(CCNc2c(-c3cccs3)nc3cnccn23)cc1OC 19560652 RZWGHPCTSTVXCP-UHFFFAOYSA-N 380.473 4.130 0 40 GIAB CC(C)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)N(C)C)CC1 19700457 ITYCMMQEKZILHI-UHFFFAOYSA-N 392.543 4.249 0 40 GIAB CCOc1cc(Cl)c(S(=O)(=O)n2c(C)nc3ccccc32)cc1Cl 19943430 RRNGKSDZKGNKCZ-UHFFFAOYSA-N 385.272 4.287 0 40 GIAB Cc1cccc(-n2c3c(c(=O)[nH]c2=S)CN([C@H](C)c2ccccc2)CN3)c1C 20567590 LTAFJLJNRMRXGL-MRXNPFEDSA-N 392.528 4.458 0 40 GIAB CCc1nnc2sc(-c3ccc(NC(=O)c4cc(C)cc(C)c4)cc3)nn12 20609716 OGEIWYLIIZDNJV-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB Nn1c(Cc2ccc(F)cc2)nnc1SCc1csc(-c2ccccc2)n1 21570101 OGJFTURSLSLLCL-UHFFFAOYSA-N 397.504 4.138 0 40 GIAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCC(C)CC3)c(O)n2n1 22626171 OORBXZYZRSVUMW-HNNXBMFYSA-N 376.913 4.280 0 40 GIAB COC(=O)C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccs1 24987262 LPOFCPXHXNLPPT-GOSISDBHSA-N 379.481 4.301 0 40 GIAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccccc3SC(F)F)ccc21 27382243 FHQOIFDGQXQCLK-UHFFFAOYSA-N 389.427 4.292 0 40 GIAB O=C(Nc1cccc(OC2CCCC2)c1)c1cccc(CN2CCCC2=O)c1 29070946 QPPUMCAFKVGSIE-UHFFFAOYSA-N 378.472 4.383 0 40 GIAB CC(C)c1c(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cnn1-c1ccccn1 30700482 IZINJEFWPGLSFN-KGLIPLIRSA-N 380.414 4.242 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1noc(-c2cccc(Cl)c2)n1 32623300 NBXYEQXDQDNPJU-CQSZACIVSA-N 375.787 4.325 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2 32932170 YTHBPLUSEXGGEH-UHFFFAOYSA-N 382.460 4.135 0 40 GIAB O=C(NCC1(N2CCOCC2)CCCCC1)c1sccc1-c1ccccc1 32967407 XPGVMLOWAOHCJQ-UHFFFAOYSA-N 384.545 4.180 0 40 GIAB Cc1noc2ncc(C(=O)NC3C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C3)cc12 33197037 JAGNPAXVAKKSLR-UWVGGRQHSA-N 395.303 4.171 0 40 GIAB O=C(NC(=S)Nc1ncccc1O)c1sc2cc(Cl)ccc2c1Cl 33660698 JTMRPIMNHGZJQU-UHFFFAOYSA-N 398.296 4.436 0 40 GIAB COc1cc(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc(OC)c1C 36390861 OTXAOMHEYVAMEV-UHFFFAOYSA-N 389.402 4.029 0 40 GIAB COc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1N1CCCCC1=O 38677699 CIXKGDSFZXWDKW-UHFFFAOYSA-N 391.427 4.119 0 40 GIAB Cc1cccc2sc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)nc12 40017161 UALPUMFISKLSRM-IBGZPJMESA-N 381.482 4.172 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)Cc2csc(-c3ccccn3)n2)cc1 40023545 LCLPBQRYLUZCOL-UHFFFAOYSA-N 389.484 4.189 0 40 GIAB CCOc1ccc(-c2noc(CCC(=O)N3CCCCc4ccccc43)n2)cc1 40133897 YMYJANAAGKZGNQ-UHFFFAOYSA-N 391.471 4.437 0 40 GIAB CCOc1c(Cl)cc(C(=O)NC2(c3noc(C)n3)CCCCC2)cc1OC 42009555 CMYNTERQNUZJLI-UHFFFAOYSA-N 393.871 4.028 0 40 GIAB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)N[C@H](c1ccccc1)c1nccn1C 44369902 PTBAONJMYPBDSY-LAUBAEHRSA-N 391.515 4.391 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(F)cc1 44904276 ZKOGHKXBDUFBBG-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 57317098 FRGINWGSXPKFFD-UHFFFAOYSA-N 399.922 4.287 0 40 GIAB Cc1cc(NC(=O)Cc2csc(-c3cc(Br)cs3)n2)no1 57997222 PYEIESDCASTSMA-UHFFFAOYSA-N 384.280 4.112 0 40 GIAB COC(=O)c1cc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)ccc1Cl 58379776 GBWGCBJHLBPTGX-CMDGGOBGSA-N 386.256 4.193 0 40 GIAB COc1cccc(N2CCN(c3nccn4nc(-c5ccccc5C)cc34)CC2)c1 67285475 KZJOFTBSSKAWBL-UHFFFAOYSA-N 399.498 4.040 0 40 GIAB Cc1cc(NC(=O)[C@H](C)SCc2cc(Cl)c3c(c2)OCCCO3)no1 71877693 NVHFHFMPGJHUDR-NSHDSACASA-N 382.869 4.058 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(-n3c(C)n[nH]c3=S)c2)ccc1Cl 89587697 YORUJAUYVDWSQW-UHFFFAOYSA-N 388.880 4.218 0 40 GIAB CCOc1ccccc1-c1noc([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)n1 90558890 XAPFZPCXDPOJFJ-MRXNPFEDSA-N 377.444 4.273 0 40 GIAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 95369381 SAHHFZKASYJOHT-CYBMUJFWSA-N 386.908 4.195 0 40 GIAB O=C(C[C@H]1CCOc2ccccc21)NCC1(c2ccccc2Cl)CCOCC1 95960142 JTEUXHSJLLJRPN-QGZVFWFLSA-N 399.918 4.461 0 40 GIAB CCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)n1 95963010 VRBGMXKFNIUVEE-UHFFFAOYSA-N 394.328 4.076 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CN(Cc3cccc(Cl)c3)C2)C1 96202440 SKXIQAFHLOXSJF-UHFFFAOYSA-N 389.326 4.270 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(C(=O)CC3CCCC3)CC2)c2ccccc21 96242067 MDQIARCIZXSJTD-LJQANCHMSA-N 382.548 4.093 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(Br)cc1F 98073018 BGCZRKRGRYIIGI-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB COc1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1 100419835 OYNIKFUSOVXHLH-PMACEKPBSA-N 383.467 4.151 0 40 GIAB CC(C)(C)c1csc(CNC[C@@H]2C(=O)Nc3cc(Br)ccc32)n1 102027545 AVBRNFIUWGXACZ-LBPRGKRZSA-N 394.338 4.029 0 40 GIAB O=C(Nc1c(F)cccc1F)c1ccc(NS(=O)(=O)c2ccccc2)cc1 123781500 GDYVHYGHHGUECO-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)ccc1Cl 148945919 LFTGGQCUXDKPAA-UHFFFAOYSA-N 397.862 4.241 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 222625664 HOQBTAMKWICMRG-NFBKMPQASA-N 394.559 4.302 0 40 GIAB O=C(CSCc1ccccc1F)NCc1nc(-c2ccccc2Cl)no1 222713035 PVSHRNVSPOTXMD-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)NCCOc1cccc2ccccc12 223524479 SNVSFXGGNFVRSY-UHFFFAOYSA-N 396.446 4.148 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccc(F)cc3)o2)c(OC)c1 224873578 BBSSZSFZNYLEEP-AWEZNQCLSA-N 398.434 4.308 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCc2cccc(OC(C)C)c2)c1 225524108 RKUNTCGMDUDRAK-UHFFFAOYSA-N 392.908 4.400 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(OC)cc3OC)N21 260762854 HSLHXOZSUAVIEN-CWVNLOTRSA-N 399.516 4.087 0 40 GIAB CC(C)CN1c2ccccc2C2(CCN(Cc3ccsc3)CC2)S1(=O)=O 306139261 STMNSDJJYBVMJU-UHFFFAOYSA-N 390.574 4.045 0 40 GIAB CCCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(C(C)C)cc3)CC2=O)cc1 408707838 MCZQKKWUQWVPOG-FQEVSTJZSA-N 394.515 4.268 0 40 GIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1 408767838 PQLKQDOXLVUMOB-RCBBPTIPSA-N 379.279 4.204 0 40 GIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OCCC1CC1)c1ccncc1F 510635682 UYCJARAKGCOHCG-GFCCVEGCSA-N 398.887 4.093 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@H](OCc4cccnc4)CS3)C2)oc2ccccc12 575402744 GKUUEGASAQGTMA-KRWDZBQOSA-N 394.496 4.053 0 40 GIAB CC1(C)CN(C(=O)NCCc2cccc3[nH]ccc23)[C@H]1c1nccn1CC1CC1 585098449 TZNWGTYBUXCYLG-FQEVSTJZSA-N 391.519 4.110 0 40 GIAB O=C(CCC1CCCCC1)NC[C@H]1OCCc2cn(Cc3ccccc3)nc21 585111304 NPXYYTORPKEERA-OAQYLSRUSA-N 381.520 4.022 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)cc1)c1ccccc1Br 585148295 WWZSCIOFRZXQLS-QGZVFWFLSA-N 386.245 4.173 0 40 GIAB CO[C@H](C(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1)[C@@H]1CCOC1 622768976 QVUOYSUGPROHKS-XLIONFOSSA-N 396.512 4.189 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(CCC2)[C@@](F)(C(=O)O)C1 685939375 BGLSQWHSYYINTA-QHCPKHFHSA-N 395.430 4.214 0 40 GIAB O=S(=O)(N[C@@H](c1cccs1)C1CCOCC1)c1cccc2ccccc12 1565523407 MZJBFYRPCSMGSA-HXUWFJFHSA-N 387.526 4.348 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)CCc2ccccc2F)nn1 1776009326 DFRGQPMEFUASFO-JWTNVVGKSA-N 384.499 4.042 0 40 GIAB c1ccc(-c2nc3sc4c(N5CCOCC5)ncnc4c3c3c2CCC3)cc1 1242010 KBXYOYSUBXWRER-UHFFFAOYSA-N 388.496 4.232 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCCc1ccccc1 1329504 LQHQAEISDXLDBH-UHFFFAOYSA-N 388.496 4.076 0 40 GIAB COc1cccc2c1O[C@]1(C(=O)Nc3ccccc31)N1N=C(c3ccccc3)C[C@@H]21 1453759 GISGRKBXQSFFOY-GBXCKJPGSA-N 397.434 4.044 0 40 GIAB O=C(OCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1688917 UNGOKENUTQUJMA-UHFFFAOYSA-N 381.453 4.214 0 40 GIAB Cc1cc(C)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c(C)c1 2466940 LOZJLXONQPYPTI-UHFFFAOYSA-N 377.469 4.395 0 40 GIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccc(F)cc1 2699108 NHOUOYSINSTPOP-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC 3215559 SNDTYRMXEOEVNH-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB O=C(CSc1ncnc2ccccc12)Nc1ccc(OC(F)(F)F)cc1 3244289 KBEBMTUTCSPPDA-UHFFFAOYSA-N 379.363 4.259 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 3331995 IQVMBSAULIJVEQ-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3354520 QKKUPKIXTMYSQD-UHFFFAOYSA-N 376.412 4.455 0 40 GIAB CC(=O)Nc1ccc(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3362965 WHBPYTBMUMVTFS-UHFFFAOYSA-N 391.398 4.277 0 40 GIAB CCn1c(SCC(=O)c2ccc(F)c(F)c2)nc2sc(C)c(C)c2c1=O 3364638 NTLFGIMJJNCNCF-UHFFFAOYSA-N 394.468 4.348 0 40 GIAB COc1ccc(CNC(=O)c2cc(Br)ccc2Cl)cc1OC 3417791 ZRYQVWYNWKDZJI-UHFFFAOYSA-N 384.657 4.050 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ns2)cc1 4167371 BRPKLISJGBAFJV-UHFFFAOYSA-N 398.513 4.203 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC[C@H](c1ccco1)N1CCc2ccccc21 4305035 UDAZPCGGQRZRBR-HXUWFJFHSA-N 380.875 4.396 0 40 GIAB CCOc1ccc(CC(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)cc1 5083916 VUXDLEOHQTWXPJ-UHFFFAOYSA-N 379.485 4.236 0 40 GIAB Brc1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1 5168383 WDAQSQCFQMOGIL-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 5194959 BPILGBQFBWGEHV-NSHDSACASA-N 382.222 4.060 0 40 GIAB O=C1CCCCN1c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 5330037 HQAJNIPTYFGIFK-UHFFFAOYSA-N 399.299 4.311 0 40 GIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1ccccc1 5346855 ONVHHAUYTWJESH-KRWDZBQOSA-N 390.420 4.008 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(OC)cc1 5477570 PXYUJCGPFWBUKG-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1 5859434 UCNJJIRPXLQNMK-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1 5938564 MUBVRAINGUXQAA-UHFFFAOYSA-N 376.456 4.373 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)cc1 6241917 LSFUBORNURPGIL-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F 6336786 OUNWTYIWPWHWAJ-HWKANZROSA-N 377.431 4.395 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)N[C@@H](c1ccccc1)c1cccs1 7281072 RVNZXOVXZXLPDW-IBGZPJMESA-N 398.557 4.064 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Br)cc2C)cc1 7653160 VSRALHCFKUKCGA-UHFFFAOYSA-N 393.306 4.447 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 7881630 QVHHPVKKUPYRMZ-RDJZCZTQSA-N 399.874 4.124 0 40 GIAB COc1ccc([C@@H]2CCCCCN2Cc2cc(=O)n3c(C)csc3n2)cc1 8157251 WFMUNHWTCOWRRC-IBGZPJMESA-N 383.517 4.190 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)ccc2C)c1 8417599 MKTIUNWUDSLGRP-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1Cc1nc(-c2ccccc2Cl)no1 8428638 OERYTGGFYCEPFH-UHFFFAOYSA-N 390.148 4.272 0 40 GIAB Cc1ccc(N2C[C@H](CNC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 9040550 DKXVYDGZXNAXKL-AWEZNQCLSA-N 391.393 4.188 0 40 GIAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccno1 10253880 SRKPZIIQFUHGMN-UHFFFAOYSA-N 375.409 4.281 0 40 GIAB COc1cccc(-c2nnc3sc(-c4ccccc4Br)nn23)c1 10311647 ZTPUCSQQDWCXIK-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(N(C)C)cc1 11694404 VWJPXCDUFSAJRH-UHFFFAOYSA-N 382.439 4.119 0 40 GIAB Cc1cc2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc(C(F)(F)F)n2n1 12186681 CUALRTGSFPSYJC-UHFFFAOYSA-N 394.441 4.343 0 40 GIAB COc1cccc([C@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c1OC 12296373 JWBYAOQDZLEFDK-QGZVFWFLSA-N 394.423 4.442 0 40 GIAB biogenic CN(C)[C@@H](CNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cccs1 12729343 OSXDKVDVUDAUIR-IBGZPJMESA-N 393.512 4.033 0 40 GIAB CCCOc1ccccc1OCC(=O)Nc1ccc(OC)c(OC(F)F)c1 12891803 MIQMUPJJDLJKPX-UHFFFAOYSA-N 381.375 4.103 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713069 ZVUCCTCDHUOOIP-HXUWFJFHSA-N 388.533 4.302 0 40 GIAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)Cc2ccccc2)OCCO3)cc1 13945511 FKNFHBROGDFNSJ-UHFFFAOYSA-N 387.435 4.178 0 40 GIAB Cc1ccc(C(C)C)cc1OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 14093666 PGIAEZPQMVSAHS-UHFFFAOYSA-N 395.908 4.241 0 40 GIAB COc1ccc(-c2nc(CNC(=O)COc3ccc(C)c(C)c3)cs2)cc1 15832736 QSNMTFGLIONKAE-UHFFFAOYSA-N 382.485 4.131 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc4ccc(C)cc4[nH]3)ccc21 16745733 WIZLEGTZRONBRG-CYBMUJFWSA-N 379.485 4.144 0 40 GIAB O=[N+]([O-])C(=C\c1ccccc1)/C(=C(\Br)[N+](=O)[O-])c1ccccc1 16952547 AMJSDWFVTLSWMP-BGINDXNBSA-N 375.178 4.345 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1 19081003 PNDKZVYARDARAN-RUZDIDTESA-N 392.543 4.249 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCCCC[C@@H]2c2cc(C)no2)no1 19120151 QZVWSDAGUUMFTE-QGZVFWFLSA-N 381.432 4.404 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(C)cc1 21580593 WDPWYOUNDXLSCO-UHFFFAOYSA-N 393.468 4.348 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(OC(F)F)c(OCC)c1 23681449 GAVKICDXXDPTID-UHFFFAOYSA-N 392.402 4.079 0 40 GIAB Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 25435759 CXHHVJIDMGBMKI-UHFFFAOYSA-N 381.501 4.113 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCCc1csc(-c2ccccc2)n1 27993494 LGTRGUOBXHDOJO-GOSISDBHSA-N 384.476 4.466 0 40 GIAB CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(C)c2C)c1=O 28537965 AMNLGCNRVVYXOH-UHFFFAOYSA-N 396.516 4.320 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3c(C)oc(C)c3C)n2)cc1 28719763 YLAZABJBKJDSOR-UHFFFAOYSA-N 397.500 4.259 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CN[C@@H](c3ccccc3)C(C)C)s2)cc1 29939530 VIUHPIYKCAGIOZ-HXUWFJFHSA-N 394.544 4.263 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1ccc(C2SCCS2)cc1 32860017 UGFMNKVGWXQVPA-UHFFFAOYSA-N 395.553 4.340 0 40 GIAB CCOc1ccc(CCC2CCN(C(=O)c3c(C)nn(C)c3Cl)CC2)cc1 32880029 IXLWVNIBPFEGME-UHFFFAOYSA-N 389.927 4.266 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@H](c3ccccc3)c3ccccn3)on2)cc1 35325111 IADRDSJUEIGQAJ-JOCHJYFZSA-N 385.423 4.265 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H]1c1ccccc1F 35476434 MFUWYOLTDMJPOY-MRXNPFEDSA-N 384.270 4.114 0 40 GIAB Cn1nc(NC(=O)c2cccc3ccccc23)c2c1NC(=O)C[C@@H]2c1ccccc1 35597864 AZBNLPFLYLXQOR-LJQANCHMSA-N 396.450 4.300 0 40 GIAB Cc1c(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1C 35930563 YJVKQSPUBVZGIZ-UHFFFAOYSA-N 381.907 4.145 0 40 GIAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)Nc1ccc2[nH]ccc2c1 36579960 DKHYVTNULHPWBY-FXAWDEMLSA-N 377.469 4.155 0 40 GIAB O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccc(Cn2ccnc2)cc1 38582151 NLLBOBGEVBNDAI-UHFFFAOYSA-N 392.846 4.170 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)cc1 40052084 BZGLOXMSNFWAOE-UHFFFAOYSA-N 388.402 4.257 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)C1CCCCC1 40088758 YITJPIZZQPMGKV-UHFFFAOYSA-N 391.515 4.168 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)Nc1ccc(SC(F)F)cc1 43119165 ZAJYVCLDCALNOZ-UHFFFAOYSA-N 395.431 4.079 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 44899789 ATDCVCRHGSJFSB-GOSISDBHSA-N 386.923 4.381 0 40 GIAB Cc1ccc(CNC(=O)[C@@H](C)NC(=O)c2cccc(Cl)c2Cl)c(C)c1 52491607 HGOYXZKGITXRDZ-CYBMUJFWSA-N 379.287 4.045 0 40 GIAB CCN(C(=O)c1ccc(Br)cc1)c1ccc(Br)cn1 58159796 WXQJVVOZCDBOTK-UHFFFAOYSA-N 384.071 4.273 0 40 GIAB Cc1ccc([C@H](CNC(=O)/C=C/c2ccccc2OC(F)F)N2CCCC2)o1 58310286 LSWYDHJMYTYHBB-KAMXEHQASA-N 390.430 4.156 0 40 GIAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(CCc4ccccc4)C3)n2)c1 72348690 MKODFCDEBCDALS-JOCHJYFZSA-N 385.511 4.270 0 40 GIAB COc1ccc(CCN2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1 72352212 RIAPUAYIJQXRRT-INIZCTEOSA-N 380.513 4.041 0 40 GIAB Cc1ccc(-c2cc(C[C@@]3(C(=O)N(C)C)CCCN(C4CCCC4)C3)on2)cc1 72395917 CQOBESSRFWAXSW-DEOSSOPVSA-N 395.547 4.306 0 40 GIAB O=C(NC1CC1)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1Cl 84350581 AAOYWSXASFELHJ-UHFFFAOYSA-N 386.732 4.041 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC[C@@H](N(C)Cc3ccccc3)CC2)cc1 89991152 JXTFJOMOSJDTRC-JOCHJYFZSA-N 395.547 4.010 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NCc2sc(-c3cccs3)nc2C)c1 90592878 AQSGFCGUMKLTPU-UHFFFAOYSA-N 378.544 4.275 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)C(=O)N1CCCCCCC1 95373461 DXNZAGKWQJYRKC-UHFFFAOYSA-N 387.867 4.259 0 40 GIAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2cccc(F)c2)N1c1ccccc1 96834716 VBJIACMVMBJVTM-DEOSSOPVSA-N 397.453 4.260 0 40 GIAB COc1ccc(-n2ncc3c2C[C@@H]2CC[C@@H]3N2Cc2cccc(OC)c2)cc1 100222709 TUGXIERRCDJQCM-AVRDEDQJSA-N 375.472 4.151 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1C 100401560 UBRCUWCTWKSDST-MBOZVWFJSA-N 398.528 4.023 0 40 GIAB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@@H]2Nc3ccccc3N(C)[C@@H]2O1 100474138 DZCIUYJBFWBQJD-BRNDIQQQSA-N 382.504 4.305 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c12 101987070 IBDNXGLAJIODLW-DTZQCDIJSA-N 378.476 4.091 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1 108025898 HJMTXSGRXTXMGH-UHFFFAOYSA-N 389.864 4.053 0 40 GIAB COc1cccc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1OC(C)C 222575843 PPWNVTGPKAKARE-JVPBZIDWSA-N 383.517 4.467 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1cccc(Cl)c1)CC(C)(C)O2 222771046 WOHXXVZHHDIOQS-KRWDZBQOSA-N 375.852 4.146 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(Br)cs1 222859636 VLJNTBUROFNXIP-ZIAGYGMSSA-N 382.352 4.288 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1C 223532069 KHYKNTUAADAXCD-SFTDATJTSA-N 391.544 4.088 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223807676 UPBJTNADOMDKTJ-IBGZPJMESA-N 378.516 4.014 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccc2ccccc2c1 224310782 XREIYGKJEYVESJ-QFIPXVFZSA-N 391.467 4.336 0 40 GIAB Cc1ccc(C(=O)NC(C)(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224313752 HJTUSJVAIVIEDB-UHFFFAOYSA-N 394.924 4.002 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccccc1OC 224456187 KQQKECQVCLUQKR-LJQANCHMSA-N 379.456 4.201 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225049158 RMYPTRCGCLQEBB-PMACEKPBSA-N 396.531 4.014 0 40 GIAB COc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225466586 CSGQHFNXLXATLS-OAHLLOKOSA-N 383.517 4.178 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)cc1 225590626 MLTNBECDSBIWOY-GOSISDBHSA-N 398.522 4.263 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OCC)cc2)c1 225622752 SOFHYPJBZBXEGL-UHFFFAOYSA-N 386.517 4.181 0 40 GIAB COc1ccc(CCC(=O)NCc2cccnc2-c2ccsc2)c(OC)c1 225645985 YWQRDFKGLHZXQZ-UHFFFAOYSA-N 382.485 4.076 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225693024 YOLADYCROIFUPV-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB Cc1ccc(C)c(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)c1 225979586 SWRNYBKHOOFNIF-UHFFFAOYSA-N 387.892 4.325 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2ccccc2)c(I)c1 226332357 BMIJTYCOOGUMJC-CSKARUKUSA-N 394.208 4.056 0 40 GIAB Cc1cccc(CN2CC[C@@]3(C2)Cn2c(-c4ccc(F)cc4)cnc2CO3)c1 306128177 GTHFBAYOYFTYEF-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 408624547 UYOIWNIJVAEQJR-UHFFFAOYSA-N 376.481 4.382 0 40 GIAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1 408677766 RJNPUCLICCOTEK-UHFFFAOYSA-N 398.418 4.465 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)CC 408696879 FPPCMNYZGXQPBZ-UHFFFAOYSA-N 390.505 4.160 0 40 GIAB CCOC(=O)C1CCN(C(=O)/C(=C/c2ccc(OC)cc2)c2ccccc2)CC1 409028618 QJVSZEGTOQMRQX-OQKWZONESA-N 393.483 4.038 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(C(F)F)cc2)cnc1N1CCCCC1 585083534 XBQACTLHLRHHKI-UHFFFAOYSA-N 381.448 4.119 0 40 GIAB O=C(Nc1nc(-c2cccnc2Cl)ns1)c1cccc(Br)c1 1530377777 YCUGUSAOIOKKGI-UHFFFAOYSA-N 395.669 4.268 0 40 GIAB CC(C)Cc1ccc([C@@H](C)C(=O)NCc2cn(-c3ccc(F)cc3)nn2)cc1 1889065073 NWMAGKAYSQJPAK-MRXNPFEDSA-N 380.467 4.025 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@]12CN(c1ccc(F)cc1)C(C)(C)C2 2037978029 KRCQRVPDRIISEG-QHCPKHFHSA-N 382.479 4.498 0 40 GIAB CSc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2ccco2)s1 2086896680 MIORNRFBQCVMRV-UHFFFAOYSA-N 386.498 4.027 0 40 GIAB C[C@](O)(c1ccccc1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 633527 KOGSBGCNNJQNJI-QFIPXVFZSA-N 377.465 4.134 0 40 GIAB O=C(CCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 693051 KJDYXCOXYKNOJY-UHFFFAOYSA-N 388.423 4.208 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc(Cl)c1OC(C)=O 726028 NSOLJMIEBQODSC-YVLHZVERSA-N 399.830 4.317 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)OC(C)C)n2-c2ccccc2)c1 781468 BMQIBXYQFIGILX-UHFFFAOYSA-N 397.500 4.198 0 40 GIAB O=C(c1ccc(Br)cc1)c1cc2c(cc1Br)OCCO2 1041996 LDEWYYUQJRXQRI-UHFFFAOYSA-N 398.050 4.214 0 40 GIAB O=C(CCCc1ccccc1)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F 1101552 RDPSJNQLKMOYGU-LJQANCHMSA-N 382.426 4.429 0 40 GIAB CC(=O)Oc1cc(C)c2c(c1)O[C@@]1(C[C@H]2c2ccccc2)CC(C)(C)NC(=O)N1 1441344 CPICVDHGSFJJEY-MBSDFSHPSA-N 394.471 4.013 0 40 GIAB O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 1513317 MCXDBOBKRAKSSA-UHFFFAOYSA-N 390.675 4.148 0 40 GIAB CCn1c(O)c(C(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccccc21 2291603 OXCWRDAYEHEJAG-UHFFFAOYSA-N 377.227 4.286 0 40 GIAB CC(C)OC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2341866 ZDUNMQYXMSDCTR-UHFFFAOYSA-N 391.880 4.284 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2435970 NQGVQBUWPBPKHQ-GFCCVEGCSA-N 378.407 4.250 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccc(Cl)c1 2441094 BINZEHMPQAYOAK-UHFFFAOYSA-N 394.834 4.145 0 40 GIAB Cc1ccc(CN2C(=O)c3ccccc3N[C@]23C(=O)Nc2c(C)cccc23)cc1 2631653 YSLKQNAMXGZRJM-DEOSSOPVSA-N 383.451 4.176 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCc1ccc(Br)cc1 3297278 CYOVKVZXLCCKTF-UHFFFAOYSA-N 391.294 4.034 0 40 GIAB CCNC(=O)COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 3319467 CEISRPSQYYGXJK-UHFFFAOYSA-N 382.847 4.157 0 40 GIAB COC(=O)c1ccc(CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)o1 3325350 RQOPDTWEDUBAAS-UHFFFAOYSA-N 381.457 4.480 0 40 GIAB FC(F)(F)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1 4327268 WSKGSFXJNBAHKR-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB Cc1cccc(Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)c1 4882562 WBYNURHDUPRNSJ-UHFFFAOYSA-N 376.481 4.187 0 40 GIAB COc1cccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)c1 4888181 DGKRVEUFONFCKQ-IHWFROFDSA-N 393.487 4.043 0 40 GIAB Brc1cccc(C2=Nn3c(nnc3C3CCCCC3)SC2)c1 5071787 OQVSILWKJKOZLB-UHFFFAOYSA-N 377.311 4.446 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c(OC)c1 5083840 ZIMODRFACSGENP-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB COc1cccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)c1 5215812 VTWHXDOTEQCGSQ-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB Cc1sc2nc([C@@H](C)OC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C 5355320 JXGDHQKYQYAHCL-SECBINFHSA-N 394.399 4.121 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C1CC1 5358262 BKJQTTDOJDNIEX-ZDUSSCGKSA-N 396.541 4.411 0 40 GIAB Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1 5460698 JVYMSPPKDODTNF-UHFFFAOYSA-N 392.875 4.347 0 40 GIAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)Nc1ccccc1F 5891197 HVGDGYKUOCSOMP-NSHDSACASA-N 376.844 4.179 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(Br)cc1Cl 5936746 GXFXNEFEZCYLTD-LLVKDONJSA-N 380.669 4.459 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O 6323937 BFPWWBHFGWMMDW-LDADJPATSA-N 384.457 4.116 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 6330224 HKUPHYPOELYWDW-NTEUORMPSA-N 388.471 4.332 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c1 6551950 KZYCVKLUFNINMD-LJQANCHMSA-N 387.277 4.033 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(COc2ccccc2)cc1 6580966 WYNLVKWXDXUKQH-JOCHJYFZSA-N 390.483 4.426 0 40 GIAB Cc1cc(C)cc(NC(=O)COc2ccc(C(=O)Nn3c(C)ccc3C)cc2)c1 7338042 DWZRXXLHDMXVSK-UHFFFAOYSA-N 391.471 4.123 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1 7433135 JACTUNNRKGPLDX-GFCCVEGCSA-N 388.876 4.001 0 40 GIAB CN(C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2ccc(F)cc2s1 7573400 OCSORYHQWBZPQD-UHFFFAOYSA-N 389.471 4.102 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCc2cccc(C(=O)O)c2)o1 7605189 QSFNJJCCYVTMAC-UHFFFAOYSA-N 376.821 4.389 0 40 GIAB Cc1ccc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1F 8042157 PSRLEVAHALDLCR-UHFFFAOYSA-N 377.466 4.373 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8156234 OPEOFRVZJNEKFX-NRFANRHFSA-N 389.451 4.354 0 40 GIAB Cc1cccc(-c2nc(-c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)cs2)c1 8297531 FKKAUAZYMHVFRR-AWEZNQCLSA-N 384.526 4.496 0 40 GIAB NC(=O)c1c(NC(=O)C2(c3cccc(F)c3)CCCC2)sc2c1CCCC2 8429200 OVGVPYUGINKFKD-UHFFFAOYSA-N 386.492 4.315 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8987979 MSKDHYQFCQJTDO-QGZVFWFLSA-N 393.874 4.379 0 40 GIAB Cc1ccc(N2C[C@@H](c3nc(-c4ccc(N(C)C)cc4)no3)CC2=O)cc1Cl 9320948 RDNAWAWKBTVPKW-HNNXBMFYSA-N 396.878 4.285 0 40 GIAB O=C(Cc1csc(SCC(=O)c2ccccc2)n1)NCc1cccs1 12444144 VDEKJPLGRQOZMC-UHFFFAOYSA-N 388.539 4.039 0 40 GIAB O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1F 12766524 SITWGGSKTOEAGR-UHFFFAOYSA-N 393.443 4.293 0 40 GIAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)Cc1ccc(Cl)cc1 12802064 JJSSVNCFAWEODN-UHFFFAOYSA-N 393.299 4.454 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 12804868 LYMIGVWLCFAQFO-UHFFFAOYSA-N 397.478 4.003 0 40 GIAB O=C(Nc1cccc2c1CCCC2)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12814695 CGPFDAYLMQHXLG-UHFFFAOYSA-N 398.453 4.335 0 40 GIAB CCc1ccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 12866561 VZGQVMFBQLUHKX-UHFFFAOYSA-N 391.540 4.331 0 40 GIAB CC(C)(C)c1cc(C(=O)NCCc2nnc3ccccn23)cc(C(C)(C)C)c1O 12938435 BGVHAZJNJSXXHL-UHFFFAOYSA-N 394.519 4.002 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1c[nH]c2ccccc2c1=O 12973578 VOESNHGSJFSMSG-UHFFFAOYSA-N 395.871 4.481 0 40 GIAB C[C@H]1C[C@@H](Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)C(=O)O1 12978984 XOQIKDMHXSZCDX-KBXCAEBGSA-N 384.501 4.083 0 40 GIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCCc1c[nH]c2ccccc12 12984403 GGYKJIJWEWGKDO-VOTSOKGWSA-N 396.874 4.355 0 40 GIAB C[C@@H](NC(=O)C[C@H](NC(N)=O)c1cccs1)c1ccc(Cl)c(Cl)c1 12986156 SZYDUDRHFAIXSK-RNCFNFMXSA-N 386.304 4.032 0 40 GIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C 14063749 KZUMJXHKLFBFTF-UHFFFAOYSA-N 399.501 4.207 0 40 GIAB Cc1c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)oc2c(Cl)cccc12 15647527 FBETXRWKZFVDKD-UHFFFAOYSA-N 378.762 4.041 0 40 GIAB O=C(OCc1nc(-c2ccsc2)no1)c1ccccc1C(=O)c1ccccc1 16218293 CQESTSFTNASDCS-UHFFFAOYSA-N 390.420 4.386 0 40 GIAB COc1ccccc1-n1nnc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1C 16991792 UNWKHHKGDSVTDQ-UHFFFAOYSA-N 392.440 4.104 0 40 GIAB COc1ccc(C2(C(=O)NCc3nnc(-c4ccc(C)s4)o3)CCCC2)cc1 19217887 NYWUGGKXBULVSV-UHFFFAOYSA-N 397.500 4.243 0 40 GIAB CN(C)CCCOc1ccccc1CN1CCC[C@@H](c2cc3cccnc3[nH]2)C1 19582413 OPYMRNGXIKQJDP-HXUWFJFHSA-N 392.547 4.273 0 40 GIAB COc1cccc(OC)c1/C=C/C(=O)N[C@H](C)c1ccc(Br)cc1 20030243 BRXJVAOZTAFVIO-XZHRJIJLSA-N 390.277 4.357 0 40 GIAB Cc1nn(CC(=O)O)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20604473 NXEZMMRXJWQFEU-UHFFFAOYSA-N 375.759 4.225 0 40 GIAB O=C1Nc2ccccc2CC[C@H]1Sc1nc2ccc(OC(F)F)cc2[nH]1 20745930 PBQFTNBLNZPTPJ-OAHLLOKOSA-N 375.400 4.210 0 40 GIAB CCn1nc(NC(=O)c2cc(OC)cc(OC)c2)c2cc3ccc(C)cc3nc21 21595107 ZAKDOOYOWNFUKD-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB CCN(C(=O)CSc1nnc(Nc2ccccc2F)s1)C1=CCCC1 21980595 UTZVYXDSSOSDMZ-UHFFFAOYSA-N 378.498 4.429 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 22869356 KGMUYELFYVSIMO-UHFFFAOYSA-N 394.452 4.429 0 40 GIAB O=S(=O)(c1ccccc1OC(F)(F)F)N(Cc1ccc(F)cc1)C1CC1 23403018 UDKLUYUEVAIYSA-UHFFFAOYSA-N 389.370 4.078 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)s2)cc1 24906201 RHXFJTOVNCBUGZ-KRWDZBQOSA-N 377.469 4.107 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)Cc1nc(-c2cccs2)oc1C 25043811 IHZBSWZOLDEWBY-CYBMUJFWSA-N 397.500 4.421 0 40 GIAB CCc1noc(CSc2nc(N)c(-c3ccc(Cl)cc3)c(CC)n2)n1 25589491 HGDFRBDPKUMGEE-UHFFFAOYSA-N 375.885 4.179 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2OC)cc1 27395529 KQVHKCNVHMCACV-FQEVSTJZSA-N 381.472 4.339 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 27792939 VBPPVMGEEVQUPJ-QGZVFWFLSA-N 397.858 4.268 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)NCCc1c[nH]c2ccccc12 28304639 OWHRYEJHDUZFCH-LLVKDONJSA-N 398.816 4.265 0 40 GIAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)o1 29885116 CMIJOOWDOKAJDN-GBHQCPNNSA-N 398.547 4.084 0 40 GIAB CC[C@@H](C(=O)NCCCCN1CCN(c2cccc(C)c2)CC1)c1ccccc1 32066294 FRAMBBIAUKELHB-XMMPIXPASA-N 393.575 4.207 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(Cl)cc1)Cc1ccco1 32594226 PZSGNULHXFBAEV-HXUWFJFHSA-N 383.831 4.302 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)[C@H]1CCCN1C(=O)c1ccco1 32721425 IYEBPPRCHMCQOG-HXUWFJFHSA-N 396.531 4.157 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N(C)C1CCCCC1 36796649 KRDZVPBVMKUCIY-MRXNPFEDSA-N 398.576 4.476 0 40 GIAB O=C(NCc1cc(-c2ccccc2F)on1)c1ccccc1Br 38748190 NATVELNHCBSTLT-UHFFFAOYSA-N 375.197 4.173 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCCC3)o2)cc1 39404175 CKJOPADXJLMWFN-UHFFFAOYSA-N 386.448 4.222 0 40 GIAB O=C(CCSc1ccc(C(=O)N2CCCC2)cn1)Nc1cccc(Cl)c1 40050596 UTFKJBQECUJSDS-UHFFFAOYSA-N 389.908 4.092 0 40 GIAB CCN(Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1)C(=O)C(F)(F)F 40088014 FLQYDEGRRCJCPD-AWEZNQCLSA-N 394.393 4.003 0 40 GIAB CN1CC[C@@H](C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)CC1=O 44340818 VPGOSDSEADYVQQ-QGZVFWFLSA-N 391.496 4.284 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nncs2)C12CCCCC2 44892656 NGCQPRRRGCJECW-QGZVFWFLSA-N 398.532 4.075 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)n[nH]2)c1 51315628 HKLAZPTYFDYPPS-UHFFFAOYSA-N 377.322 4.236 0 40 GIAB O=C(N[C@H](Cc1cccc(F)c1)c1cccc(F)c1)[C@H]1Cc2ccccc2O1 58367020 AKFQQZCKKDEMPC-IFMALSPDSA-N 379.406 4.369 0 40 GIAB NC(=O)c1cccc(CS(=O)(=O)[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 58595699 DSDQSAXDOOXTOQ-FQEVSTJZSA-N 399.899 4.143 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4ccc(Cl)cc4Cl)oc3c2)C1 70461383 LVROPLYICDKBRB-VIFPVBQESA-N 391.210 4.239 0 40 GIAB COc1ccc(Cl)c(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)c1 70807249 WQQZSNWIZXDVCB-UHFFFAOYSA-N 377.778 4.280 0 40 GIAB Cc1cc([C@H]2CCCCN2C(=O)OCc2ccccc2)cnc1N1CCOCC1 72219371 SHXXIGPCYCAJMA-OAQYLSRUSA-N 395.503 4.090 0 40 GIAB CC(C)(C)c1ccc(SCC(=O)OCc2nc(-c3cccnc3)no2)cc1 89725103 ALRVSTQGAHJERK-UHFFFAOYSA-N 383.473 4.265 0 40 GIAB O=C(NCc1cccc(Cn2ccnc2)c1)c1ccccc1NCc1ccccc1 95449034 FDVOJWPJMYEVRG-UHFFFAOYSA-N 396.494 4.474 0 40 GIAB Cc1noc(C)c1CNC(=O)Nc1ccc(-c2nc(C3CC3)no2)cc1Cl 96013015 YYNXGPMVCKXSQT-UHFFFAOYSA-N 387.827 4.194 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21)NCC1CC1 96052678 BOBIZXXEUTYWIB-FQEVSTJZSA-N 389.543 4.019 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 107135837 DPXDGOZECKGUTJ-YESZJQIVSA-N 389.927 4.233 0 40 GIAB CCn1c(S/C(=C\c2ccco2)C(=O)O)nnc1-c1ccc(Cl)cc1 211522127 GMSIGJZLCRYFDJ-UVTDQMKNSA-N 375.837 4.429 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C 223610578 GYNYBLWIGDWZHJ-UHFFFAOYSA-N 380.488 4.247 0 40 GIAB CCCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224233403 LYTDKHJSRKBPBN-UHFFFAOYSA-N 394.924 4.085 0 40 GIAB CCN1CCN(C(=O)c2ccc(OC)c(COc3ccccc3C(C)C)c2)CC1 224234899 PSSSSSHMDZBFKJ-UHFFFAOYSA-N 396.531 4.175 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225053075 XTLRKINKXHYZIN-PMACEKPBSA-N 396.531 4.014 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225083418 GUHUGXXPRZAVRT-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1 225200761 KITJELAIYLMDBW-CQSZACIVSA-N 395.341 4.025 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N[C@H](c1cccnc1)C1CCOCC1 225621373 IWCGQSNBFKRTGN-IBGZPJMESA-N 395.286 4.051 0 40 GIAB C[C@@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(F)c(C(F)(F)F)c2)C1=O 226761627 SQARBBULYWGWHV-XYZCENFISA-N 396.365 4.118 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccccc1)[C@H]2NC(=O)c1ccccc1 245240712 RVXBNSBZNVTNRD-KTIHBUSBSA-N 376.500 4.040 0 40 GIAB O=C(c1cccc(O)n1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257254783 KEQPAAXNSDZXLH-GOSISDBHSA-N 397.862 4.387 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257259321 KXUKHSKMVVGHHZ-KRWDZBQOSA-N 392.503 4.306 0 40 GIAB CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)NCC3CC3)sc3ccccc32)CC1 257272401 NCGQJAOKNSRDPS-QAQDUYKDSA-N 384.545 4.451 0 40 GIAB CCN(c1ccccc1)[C@@H]1COC2(CCN(C(=O)c3cc(C(C)C)no3)CC2)C1 257313732 UTWUIADTURZEKW-IBGZPJMESA-N 397.519 4.088 0 40 GIAB CC1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)CC1 299017970 QWOVRVBJRBVSTH-UHFFFAOYSA-N 383.319 4.104 0 40 GIAB O=C(NCc1nccnc1-c1ccco1)c1cc(Br)ccc1Cl 390831683 UEMLZJNDJYBILA-UHFFFAOYSA-N 392.640 4.083 0 40 GIAB CCn1c(=O)n(CC)c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21 408528994 GPXVLAOTXXURHP-UHFFFAOYSA-N 378.259 4.402 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1 408654702 KIIZFRQBKUAESM-HXHBTQRASA-N 391.467 4.022 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H]1NC(c2ccccc2)=CS1 408909242 GTDPAVQZHWGPMD-ADLMAVQZSA-N 395.311 4.496 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408998336 LKHNSBAMVDKFPA-YYWHXJBOSA-N 380.488 4.081 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 409100735 WHSIKJUXSTXNHN-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)cc1 409170459 VTBMXDJRKLSDMK-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CCc1noc(-c2ccc(CCN[C@@H](C)c3ccc4c(c3)CCC(=O)N4)cc2)n1 517226802 BPHSKDBAGBUCNJ-HNNXBMFYSA-N 390.487 4.077 0 40 GIAB CCn1c(CN2CC[C@H](c3c(F)cccc3F)C2)nc2cc(C(=O)O)ccc21 563281722 IOFZDAMUFMKBEK-AWEZNQCLSA-N 385.414 4.022 0 40 GIAB CCN(c1ccccc1)c1ccc(CNC(=O)N2C[C@@H](C)[C@](C)(CO)C2)cc1 664228235 MRGMJRQDEZPAMD-JPYJTQIMSA-N 381.520 4.005 0 40 GIAB CCOc1ccc(Oc2ccccc2NC(=O)N2CC[C@H](O)C(F)(F)C2)cc1 665204860 QXDXUCAZKSNFIV-SFHVURJKSA-N 392.402 4.111 0 40 GIAB O=C(NCCSc1ccccc1)c1cc2c([nH]c3ccccc32)c(=O)s1 1565524262 CVPIXMVTQBVQDD-UHFFFAOYSA-N 380.494 4.265 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(C)=O 726050 SYTAFZQUSYLWTJ-YVLHZVERSA-N 399.830 4.317 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(OC)c2)cc1 872106 NNJJPSNZCWKPEW-OAQYLSRUSA-N 376.412 4.181 0 40 GIAB biogenic C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 882330 GAWVFYNOFWVFDG-GFCCVEGCSA-N 385.876 4.460 0 40 GIAB Brc1ccc2nc(-c3cccs3)c(NC[C@H]3CCCO3)n2c1 904316 VGORKQFGGLTDML-GFCCVEGCSA-N 378.295 4.416 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1 1362705 UMWGVLOTCIHTLO-IBGZPJMESA-N 391.471 4.084 0 40 GIAB C/C=C/c1ccc(OC[C@@H](O)CN(C)Cc2ccc(SC)cc2)c(OC)c1 2624416 BZDGCTZQNFLBHE-UEKDZROGSA-N 387.545 4.322 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1Cl)Nc1ncc(Cl)cc1Cl 3257082 AJQKJAGUKONBQP-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CCOC(=O)c1c(C)c(C(=O)Nc2cc(Cl)ccc2OC)c(C)n1CC 4162907 XYEXDZVFELKETH-UHFFFAOYSA-N 378.856 4.216 0 40 GIAB COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccccc2)c1 4518083 HKYWCDJRJSBDQV-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB C[C@@H](CC(=O)Nc1cccc(Br)c1)CC(=O)N1CCCCCC1 4700874 JAJBPEODHLDWOK-AWEZNQCLSA-N 381.314 4.207 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1)C2 4888157 IAIQCCASIVSDII-IHWFROFDSA-N 377.488 4.342 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2[C@@H]1c1cc(OC)ccc1OC 4909693 VXNWHIBPLFNOKD-QFIPXVFZSA-N 391.471 4.358 0 40 GIAB CN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(Cl)cc2)CC1 5200826 NUGCVVWWLICSCL-RUDMXATFSA-N 390.314 4.397 0 40 GIAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)oc2ccccc12 5310761 MIGVUDISOLBFPQ-SNVBAGLBSA-N 377.318 4.343 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)CCc3ccccc3)ccc12 5342905 BUCVBQDAXJNWEA-KRWDZBQOSA-N 393.483 4.262 0 40 GIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3F)o2)cc1 5391767 PYISKLFJGRFYJT-LBPRGKRZSA-N 387.436 4.394 0 40 GIAB COC(=O)CCNc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 6548734 PTRLIUPUUGBQHO-UHFFFAOYSA-N 390.468 4.395 0 40 GIAB CCCOc1ccc([C@@H](CC(=O)O)NC(=O)C2C3CC4CC(C3)CC2C4)cc1 6783458 KEQOCFBSUBBUNJ-FOQJIBBJSA-N 385.504 4.180 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 6993763 KUJBSSUUDUUVPZ-UHFFFAOYSA-N 386.451 4.077 0 40 GIAB O=C(Nc1ccccc1F)c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)c1 7594965 XKIHGVUERWGLDJ-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 7786492 GSRMGNHDHBAQEP-UHFFFAOYSA-N 378.478 4.422 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)c1ccc2c(c1)OCCCO2 8069628 OHVBUCGBDSBMGM-UHFFFAOYSA-N 388.419 4.341 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 8115662 WRQBWKBFBOCSHP-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 9107454 CBHHSZSDTYHTRF-UHFFFAOYSA-N 388.442 4.486 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)n1 11443223 ILBWFYXUDVVFQE-SECBINFHSA-N 386.304 4.149 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)NCc1coc(-c2cccs2)n1 11837171 PVDBIJKENCIHJK-UHFFFAOYSA-N 379.441 4.307 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1 11914182 YPRPMMGFTSATHK-AWEZNQCLSA-N 399.422 4.461 0 40 GIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCc4sccc4C3)ccc21 12216788 SUVOQUVMRZLKCD-HXUWFJFHSA-N 389.476 4.401 0 40 GIAB COc1ccccc1C1(O)CCN(Cc2cc3ccc(C)cc3nc2OC)CC1 12330644 RKZRORBKZYWGHA-UHFFFAOYSA-N 392.499 4.044 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1c[nH]c(=S)n1-c1ccccc1 12556255 DJZZSGLUSSGHLK-UHFFFAOYSA-N 377.391 4.484 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12746080 UKWQEWKUMGSART-UHFFFAOYSA-N 383.398 4.044 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)cc1 12772050 KKVNRFSVKRZTOR-RXVVDRJESA-N 382.485 4.180 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 12876215 XEQWHZAKAZPSDF-QGZVFWFLSA-N 376.884 4.044 0 40 GIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@H](O)C4)cc3)cc2c1 13563056 QYVUXAQGFPACHF-QFIPXVFZSA-N 391.515 4.225 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccc(C)c2)cc1 13668576 ODIKGOPULXZZFR-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944507 KHLISAJRVHCJKV-GFCCVEGCSA-N 392.912 4.087 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1cc(OC)c(Cl)cc1OC 14397635 XFVZDAQAGCLDNS-MRXNPFEDSA-N 379.840 4.162 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)Cc1c(F)cccc1Cl 15997892 FLGNHROUZLSXLF-UHFFFAOYSA-N 384.838 4.272 0 40 GIAB COc1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)c1 17080819 VYCXAUOSOSKWEY-UHFFFAOYSA-N 395.450 4.233 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1 17970426 QRULHYKRLXJDMG-QWHCGFSZSA-N 378.266 4.102 0 40 GIAB CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CC1CCCC1 19017891 LZIZNIPLTZBUIA-CQOQZXRMSA-N 382.548 4.352 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2cc(C)no2)cc1 19209679 AOGQXVWXDSBOCP-FQEVSTJZSA-N 390.487 4.353 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 19560778 HUTOEIGRDCLMSY-CYBMUJFWSA-N 393.468 4.014 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccccn2)N2CCOCC2)c1C 19879513 NLGXCNJREINUKI-LJQANCHMSA-N 397.500 4.027 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2cccc(Br)c2)cc1 27384418 WXZIYTXCEPRQAN-SFHVURJKSA-N 390.277 4.200 0 40 GIAB Cc1nc(CCNC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cs1 29614724 CIQCHGSFQCHBMP-UHFFFAOYSA-N 375.881 4.051 0 40 GIAB CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)[C@H](c2ccccc2)C1 30029668 FIJNDHZKZOLSBE-QHCPKHFHSA-N 390.527 4.044 0 40 GIAB CCCCOc1ccc(-c2nc(NC(=O)COc3ccc(C)cc3)no2)cc1 32624187 GLLNDDQEVJXLES-UHFFFAOYSA-N 381.432 4.241 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3c(C)nn(C)c3C)c3c(C)noc3n2)s1 32885628 ZOQHTKMNIBFNTK-UHFFFAOYSA-N 381.461 4.171 0 40 GIAB CSCC[C@H](NC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 36710194 SMIQXYDLNZOSMO-SFHVURJKSA-N 378.501 4.279 0 40 GIAB COc1cccc2c1N(C(=O)c1cc(-c3ccco3)nc3onc(C)c13)CCC2 36754974 KDOWCPRZHCJJIS-UHFFFAOYSA-N 389.411 4.393 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc(CSC)cc3)c2)n1 40122447 HFEXLODKEMKMTE-UHFFFAOYSA-N 379.485 4.115 0 40 GIAB Cc1cccc(OC2CCN(Cn3c(=O)oc4ccc(Cl)cc43)CC2)c1C 48286651 ZNENKCICTQORKG-UHFFFAOYSA-N 386.879 4.366 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCC[C@@H](C)C1 49005884 PVUGPRCTPWGMQM-OAHLLOKOSA-N 384.549 4.315 0 40 GIAB O=C(NCc1ccc(F)c(Cl)c1)c1ccccc1I 53158582 ZIOHRAQSDUBJSZ-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB CCc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)cc1 58218962 MOUBMBKEGGCMDK-OAQYLSRUSA-N 388.467 4.351 0 40 GIAB Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1CCCc1ccccc1 59707471 YVENRSDGVCZXTK-UHFFFAOYSA-N 393.874 4.075 0 40 GIAB FC(F)(F)Cn1c(SCCOc2ccccc2)nnc1-c1ccncc1 60163086 USGPUEACRDSJND-UHFFFAOYSA-N 380.395 4.074 0 40 GIAB CCN(CCC(=O)Nc1cc(Cl)ccc1OC)C[C@@H](O)c1ccc(C)cc1 72304969 WCHMADIPWOELLU-LJQANCHMSA-N 390.911 4.041 0 40 GIAB NC(=O)c1cc(Cl)ccc1OC(=O)COc1ccc2oc3c(c2c1)CCCC3 84490071 UBEXQOSPPNSHTJ-UHFFFAOYSA-N 399.830 4.048 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)ccc1O 95477385 MSWWOVIGUOVXQM-SFHVURJKSA-N 385.420 4.150 0 40 GIAB Fc1ccc(-c2nnc(CN3CCC(CN4CCc5ccccc54)CC3)o2)cc1 95957593 KFFNCNYGFXAEAG-UHFFFAOYSA-N 392.478 4.150 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccc(Cl)cc1 98212569 VBDFZKSHCHZUDA-UHFFFAOYSA-N 380.879 4.129 0 40 GIAB COc1cccc(NC(=O)N2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)c1 100426333 DGKRVEUFONFCKQ-WOJBJXKFSA-N 393.487 4.043 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102175131 XHQLPICLBCPDMP-ZLFOXAAKSA-N 395.474 4.376 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1 102711900 DIKFUFUVAVKQAA-QTMHVTGLSA-N 398.576 4.306 0 40 GIAB CCSc1ccccc1C(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 206840485 HRMCETVWUZLNAG-INIZCTEOSA-N 395.484 4.087 0 40 GIAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC)cc1 222798373 WZPLLBSSORUPQZ-SFTDATJTSA-N 392.528 4.263 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)c(C)c1 222799604 CMVNWZUOGGLYCH-RTWAWAEBSA-N 376.529 4.482 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCCN1CCCc2ccccc21 222975631 UKACEOFWNVPNCL-QFIPXVFZSA-N 380.532 4.420 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 222977599 HUQCGTGADBDEAA-NHCUHLMSSA-N 392.528 4.351 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 223018307 XVAJGZIQFJTQQG-PMACEKPBSA-N 384.549 4.007 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223043932 VHKYWNAGVDOUKD-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB COc1ccc(CSCC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 223433108 YBUDFTGSDDEUAE-UHFFFAOYSA-N 387.545 4.421 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C 224087028 PMDBQJMIUAQKGS-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 224554543 QMHJTJGXLBEDGF-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2ccccc2OCC)ccc1Cl 225443270 TYNCEQVYJXEPQJ-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225511912 WRHXSIJBHFASOT-HXUWFJFHSA-N 394.559 4.432 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225719168 VLUVFDBSTSTIJU-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225821970 AZGPLGUXPQCGCC-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB O=C(CCNC(=O)c1ccc2nc(Cl)oc2c1)Nc1cccc2ccccc12 225980310 AKUOUGUTCAQDJF-UHFFFAOYSA-N 393.830 4.393 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)Cc2cc3ccccc3o2)cc1Cl 244998712 KQNLUNQAJHYTJW-GFCCVEGCSA-N 379.865 4.004 0 40 GIAB O=C(Nc1ccc(I)cc1F)c1cc2ccccc2o1 408624055 WZCKLAGMCRFGSO-UHFFFAOYSA-N 381.144 4.429 0 40 GIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccc(C)cc3)C1=O)OCO2 409089956 PJNGTJAWKVNBKA-DJKKODMXSA-N 397.452 4.359 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](c2ccccc2)C3)c1C 549145006 MHTRPXBNBOYOKL-REPLKXPHSA-N 380.488 4.359 0 40 GIAB COc1cc(OC)cc([C@@H](C(=O)O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)c1 564738913 UPWOGHUXGDVMLX-KNKQGSTJSA-N 379.456 4.150 0 40 GIAB CC(C)Oc1ncccc1CNC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 612701938 POBLBCJTHYPGLY-UHFFFAOYSA-N 392.503 4.439 0 40 GIAB Cc1ccc(-c2ccc(C(=O)N(C)Cc3ccc(C(N)=O)cc3)c(F)c2)cc1C 1116004539 HORCRTISHSRHCC-UHFFFAOYSA-N 390.458 4.481 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cc(Br)cs2)c1 1889130550 GYAKPWMNCVOSTE-PBWFPOADSA-N 380.311 4.024 0 40 GIAB COc1cc(CNc2ccc(F)cc2)cc(Cl)c1OCC(=O)NC(C)(C)C 679401 DWEVSXGECXMVPI-UHFFFAOYSA-N 394.874 4.393 0 40 GIAB Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)C[C@]2(O)c2ccccc2)cc1 687885 BDWAGYLOXGWRGX-QHCPKHFHSA-N 388.492 4.088 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 1004010 UGWKVOHVZGLIAV-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1ccc([C@@H](OC(=O)c2cccs2)C(=O)NCc2ccc(F)cc2)cc1 1381183 NBBKHVJTFWGEII-LJQANCHMSA-N 383.444 4.410 0 40 GIAB O=C(OCC(F)(F)C(F)F)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1 1446292 PCVZXIILIGIBNH-OLZOCXBDSA-N 393.764 4.305 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 2447703 LIKTWOKIXGHIRT-UHFFFAOYSA-N 396.516 4.147 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)SCCO)cc1OC 2708554 QQTRKGSTKBBZKT-IBGZPJMESA-N 380.893 4.397 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(NC(C)=O)cc2)sc2c1CCCC2 2734759 FKXJPVCLQNLWRU-UHFFFAOYSA-N 386.473 4.014 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)CCc3ccccn3)ccc21 3233833 ZAQKWBGMNNKJHX-UHFFFAOYSA-N 386.499 4.322 0 40 GIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc2ccccc12 3317032 PXEGOGWNIWYXGI-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H](C)C3)s2)cc1C 3321114 YCDKWSZSDLLCEA-LBPRGKRZSA-N 376.551 4.249 0 40 GIAB Cc1nc(NC(=O)Cc2ccc(F)cc2)sc1Cc1ccc2c(c1)OCO2 3330862 QLUGFLAIWOEDDI-UHFFFAOYSA-N 384.432 4.091 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 3339463 CKFHMOBIMPUOKT-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB COc1ccc2nc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)sc2c1 3517719 MMACGGLEYRDTCO-SFHVURJKSA-N 397.500 4.006 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1 4130270 RZHPFUQFHWPMAF-UHFFFAOYSA-N 386.452 4.168 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1c[nH]c2ccccc12 4138543 LFOMKDDSPMWSSN-UHFFFAOYSA-N 395.463 4.316 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(C)=O)cc1 4816691 YKXPRXYPVDEJIE-OALUTQOASA-N 382.851 4.027 0 40 GIAB O=C(COC(=O)c1c[nH]c2ccccc12)NC(c1ccccc1)c1ccccc1 5090439 VDBFPOXACLIRJK-UHFFFAOYSA-N 384.435 4.231 0 40 GIAB CCSc1nc(NCCCN(C)C)c2c3c(sc2n1)CO[C@@](C)(CC)C3 5151017 VBVYCPRYULAWQC-IBGZPJMESA-N 394.610 4.408 0 40 GIAB CCCCn1c(O)c(C(=O)Nc2ccc(OCC)cc2)c(=O)c2ccccc21 5898131 GXBPOTFGGNBGIP-UHFFFAOYSA-N 380.444 4.158 0 40 GIAB COC(=O)C1=CCCCN(C(c2ccccc2)c2ccccc2)C=C1C(=O)OC 6385108 IXVWXGIZKSLUDS-UHFFFAOYSA-N 391.467 4.028 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@H](C)CCc3ccccc3)c(C)c2c1 6552035 HMPPWYIDZBUVAY-OAHLLOKOSA-N 395.455 4.044 0 40 GIAB CCCN(C[C@@H]1COc2ccccc2O1)C(=O)/C=C/c1ccc2ccccc2n1 6589738 ZKMJHQONOMANSZ-FBRRREGBSA-N 388.467 4.327 0 40 GIAB Cc1cc(C)n2c(SCc3nc(-c4ccc(C(C)C)cc4)no3)nnc2n1 6648040 FRAHNFUNGAHHET-UHFFFAOYSA-N 380.477 4.207 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1oc2ccc(Cl)cc2c1C)N(C)C 6747982 SUUFFJDFIFISSF-KRWDZBQOSA-N 386.879 4.436 0 40 GIAB O=S(=O)(Nc1ccccc1Cl)c1c(F)cc(F)cc1Br 6889543 HCLGGMMVLHNMRZ-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1Br 6922155 BOLVSJDUVPLDOB-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB COc1ccc(OCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2)cc1 6976322 IBYPSISXZRNSNX-LJQANCHMSA-N 397.500 4.126 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 7078264 BFBXPTVJPQEADJ-XGHPXPSOSA-N 391.489 4.099 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@H]1c1cccs1 7947236 PBYPSCNIVSYRIH-IBGZPJMESA-N 383.494 4.369 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2csc(-c3ccsc3)n2)CC1 7955079 ZTLUBSLBBVCLQQ-UHFFFAOYSA-N 397.525 4.363 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 7987167 YJLIZJOAOCSONW-UHFFFAOYSA-N 381.435 4.415 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)n1 7988153 WOYUXMSUNOITCT-UHFFFAOYSA-N 399.498 4.173 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 8310390 ANMCSYYCJHFYOS-HXUWFJFHSA-N 396.487 4.022 0 40 GIAB Cc1cc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)on1 8325362 WTQHBRQVWCINAR-UHFFFAOYSA-N 376.869 4.434 0 40 GIAB Cc1c(/N=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)cccc1C(=O)O 8334669 NMYYPLUGTUNHPF-YDZHTSKRSA-N 375.428 4.246 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCSc1ccccc1 8361383 SLCVWDUOUGFCMJ-UHFFFAOYSA-N 387.892 4.231 0 40 GIAB Cc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3nc(C)ccc3c2=O)cc1 8592580 FXWXTEYTBYYZLD-UHFFFAOYSA-N 386.426 4.432 0 40 GIAB aggregator Cc1cc(C(=O)N(C)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10112107 CRQDPGVMRSTEND-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB COc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2)cc1Br 10530127 QZXWMDRMLYXWFD-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB Cc1cc(C)n(C[C@@H](O)CN(Cc2ccco2)Cc2c(C)oc3ccccc23)n1 12185961 UYPYIGXAJLENNY-IBGZPJMESA-N 393.487 4.211 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4scnc4C)C3)cc2c1C 12187934 IHWNSCACSUTILO-INIZCTEOSA-N 381.501 4.337 0 40 GIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1ccccc1N1CCCC1 12563191 ILGDKVGNKMDTCM-UHFFFAOYSA-N 384.501 4.179 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3sc(-c4ccccc4)nc3C)CC2)c1 12564081 XLAZBVQQDSVZTQ-UHFFFAOYSA-N 377.513 4.389 0 40 GIAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@@H](C)c2ccccc2C)c1 12912354 NUBAKGSPSNOGEE-INIZCTEOSA-N 380.517 4.118 0 40 GIAB Cc1ccc(O)c(N(C)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 15109682 JAOHIISQPKRREU-UHFFFAOYSA-N 380.680 4.486 0 40 GIAB Cc1ccccc1CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 15826639 TZWAIGMKNVURAM-UHFFFAOYSA-N 392.480 4.326 0 40 GIAB COc1ccc(CN2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 19116885 URPYDKQELFEZEC-KRWDZBQOSA-N 390.409 4.402 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C(C)C)C1 19528352 NOHWZYWGYNUFCE-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3nc4c(s3)C[C@@H](C(C)(C)C)CC4)on2)cnn1C 19554277 KPSBVRUOVMKPEC-LBPRGKRZSA-N 399.520 4.243 0 40 GIAB O=S(=O)(NCC1=CCCCC1)c1ccc(Br)c2ccccc12 19942782 VENPZHHZWKWAAT-UHFFFAOYSA-N 380.307 4.381 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2Cl)c1 22258163 XLEYBMGBBRVKMJ-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 22802884 JERKUICKJMJVKB-CQSZACIVSA-N 388.924 4.330 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCC(C)C 23132673 ZSHXJSPQEHBVSP-IBGZPJMESA-N 392.609 4.388 0 40 GIAB CN1CCN(c2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3s2)CC1 23135858 GSGUCUCUUJYGFI-UHFFFAOYSA-N 392.484 4.047 0 40 GIAB O=C1O[C@@H](C(=O)NCCC(c2ccccc2)c2ccccc2)Cc2ccccc21 23224221 XNAKCWSLQMWXHM-HSZRJFAPSA-N 385.463 4.107 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl 24983659 SGDURGNHWFCOOE-UHFFFAOYSA-N 395.912 4.033 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1)c1ccccc1 25031281 IOMPOGRYEUOXKG-UHFFFAOYSA-N 388.423 4.353 0 40 GIAB O=S(=O)(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(F)cc1 27923162 UKBPNBBKWKMLHZ-UHFFFAOYSA-N 381.432 4.025 0 40 GIAB CC[C@@H](NC(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1)c1ccc(C)cc1 28236344 YXBVDEUOMVQSTL-QGZVFWFLSA-N 385.899 4.045 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)Cc1c(C)nn(-c2ccccc2)c1C 28337202 LDOLMYAELGZHHO-UHFFFAOYSA-N 395.478 4.228 0 40 GIAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1 32642736 DYIRDSBAQUTBSP-UHFFFAOYSA-N 393.493 4.361 0 40 GIAB O=C(O[C@H](C(=O)N1CCCC1)c1ccccc1)c1csc(-c2ccsc2)n1 32776557 KVFPFWMGLZWRNL-KRWDZBQOSA-N 398.509 4.392 0 40 GIAB COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccsc2)c1 32850658 VKKPVIUHYFFGQA-UHFFFAOYSA-N 395.436 4.144 0 40 GIAB COc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C 35292435 JWRULJNANVGUIM-UHFFFAOYSA-N 398.484 4.300 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)n2c(nc3ccccc32)N1 35315879 FJHABGXFYSGEIX-QFIPXVFZSA-N 396.450 4.464 0 40 GIAB CCCCNC(=O)c1cc(-c2cn(C)nc2C)nc2onc(-c3ccccc3)c12 36618470 DTRQUHNAKDQKOC-UHFFFAOYSA-N 389.459 4.129 0 40 GIAB O=C(c1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40030697 HYHGUZXYXIEJKQ-UHFFFAOYSA-N 398.311 4.277 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)CC1=Cc2ccccc2OC1 43277841 KPEOEQAOGSJWFU-UHFFFAOYSA-N 377.463 4.391 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1C 47156168 ICOQZJYDIODYIX-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCSCc2ccccn2)c(OC)c1 48316592 IJIOKQADAZWOBM-IBGZPJMESA-N 386.517 4.086 0 40 GIAB CC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2ccsc2c1=O 57426031 ARPJWZOAIOCBHD-UHFFFAOYSA-N 387.530 4.235 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2CC)c(-c2cccc(F)c2)n1 57508219 VBPGHBJTHZMZQK-UHFFFAOYSA-N 393.462 4.121 0 40 GIAB CN(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)C(=O)OC(C)(C)C 58045472 XWHUQNSVVQBGPM-UHFFFAOYSA-N 375.513 4.263 0 40 GIAB COc1ccc(CC[C@H](C)NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 60157288 ORBOPBMALIZECR-HNNXBMFYSA-N 395.478 4.388 0 40 GIAB COc1ccc(-c2noc(Cc3nc(-c4cccc(OC)c4)cs3)n2)cc1 67246073 GHHOCVIXSVDCAJ-UHFFFAOYSA-N 379.441 4.468 0 40 GIAB O=C(c1ccccc1F)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1 90594085 ICPOSVNOOUOTAX-UHFFFAOYSA-N 396.365 4.358 0 40 GIAB C[C@H](OC(=O)c1cccc(C[S@](C)=O)c1)[C@H](C)c1ccc2ccccc2n1 95963154 IHNQIDFOKJWYLF-IHULAWBXSA-N 381.497 4.462 0 40 GIAB O=C(NCCn1nc(-c2cccs2)cc1C1CC1)c1cc(-c2ccco2)on1 96121604 NSWWOAJAJPYLAH-UHFFFAOYSA-N 394.456 4.167 0 40 GIAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NC(C)C)cc34)co2)c1 96154342 HNKAUWCVEAEALI-UHFFFAOYSA-N 377.400 4.297 0 40 GIAB Cc1c([C@H](C)NC(=O)N[C@@H](C)Cc2ccc(O)cc2)cnn1-c1ccc(F)cc1 98029570 GHDPGVUQIOEVAO-GJZGRUSLSA-N 396.466 4.017 0 40 GIAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3cccs3)o2)CC1 100156250 OXODCIXVGUVTPY-CALCHBBNSA-N 381.501 4.431 0 40 GIAB CC(=O)N[C@@H](c1ccccn1)[C@H]1CC[C@H](CNC(=O)CC2CCCCC2)CC1 100750032 DMBRYQRGCICZOI-ZRCGQRJVSA-N 385.552 4.152 0 40 GIAB O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100950258 RMJCSAXLYAXDGY-KVEFOAQZSA-N 380.532 4.019 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101056659 HMGLOWXPANVKNZ-ZRBLBEILSA-N 398.462 4.042 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1-c1csc(C)n1 206908740 DXFCCUFTPMJANG-UHFFFAOYSA-N 378.450 4.067 0 40 GIAB O=C(NCCSCc1cccc(Cl)c1)c1cccc(N2CCCC2=O)c1 219208400 ICRCJUGURIZPLK-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 222415637 VVVHGOBIDSTNDK-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 222734526 UALYJOGEFUIYGP-ZIAGYGMSSA-N 375.852 4.064 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 222979005 TXDIVWIPUSXSJT-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224136275 UTWSJXSMIPPMPK-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1C 224214700 PLFNOTKVZNGQSC-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COc1ccc(OCCNC(=O)CSCc2cccc3ccccc23)cc1 224954148 CWHRPAGGALZROC-UHFFFAOYSA-N 381.497 4.277 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccc(F)cc2)CC1 225112285 PPJYBDLNXLXXGA-HSZRJFAPSA-N 396.506 4.211 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)c1 225496263 WQYLPXGJADOUKM-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB O=C(O)c1cc(Br)c(OCc2ccc(F)cc2Cl)cc1O 226346777 UAXBWLBMVWNFOI-UHFFFAOYSA-N 375.577 4.224 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)C1 248145065 RYYOHVNNKMYFDP-ZVDOUQERSA-N 395.547 4.266 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C[C@H]3CCOC3)cc2n1 248205496 ZZYHCDATKVHXQA-CJNGLKHVSA-N 382.430 4.045 0 40 GIAB CCn1c(Sc2oc(C=O)cc2Br)nnc1-c1ccccc1 408554364 DLJIFGSCMBNRIY-UHFFFAOYSA-N 378.251 4.284 0 40 GIAB Cc1ccc2nc(SC(=O)c3ccc(I)cc3)[nH]c2c1 408625461 YHHPTRDHEVDSKT-UHFFFAOYSA-N 394.237 4.408 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N(C)Cc2nnc(-c3ccccc3)o2)ccc1Cl 408714086 IEENRSGZAYINHM-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB CCOC(=O)N[C@@H](CC(=O)Nc1cc2c(cc1OC)CCCC2)c1ccccc1 408981642 WAYGGHSKKBINAE-IBGZPJMESA-N 396.487 4.390 0 40 GIAB COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(Br)c1O 409105391 IYJUKJZNBOJRMG-ZSOIEALJSA-N 378.247 4.249 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccccc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409106179 MJRZCUDYEGXCHF-SPYBWZPUSA-N 382.426 4.141 0 40 GIAB CCc1ccc(NCc2cc(I)c(OC)c(OC)c2)cc1 409119204 RMQPJDAEFFIUKQ-UHFFFAOYSA-N 397.256 4.483 0 40 GIAB O=C(NCCc1nc2cc(Cl)ccc2s1)c1csc([C@@H]2CCCO2)n1 534417216 SOSZXRNLHXZKPF-ZDUSSCGKSA-N 393.921 4.230 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)cc1)c1ccc(C(F)(F)F)nc1 575609569 DLYNOZJGQRUBQT-INIZCTEOSA-N 392.402 4.292 0 40 GIAB C[C@H](NC(=O)N1C[C@@H](O)C[C@@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1 577707805 SKRVQMWUSGKSJD-PDIWNELESA-N 387.483 4.327 0 40 GIAB OC[C@H]1CN(CCc2nc(-c3ccc(Cl)cc3)no2)CC[C@H]1c1ccccc1 585081700 JQWBCRBNQNLCLX-QUCCMNQESA-N 397.906 4.031 0 40 GIAB CC(C)c1nc(C2CCN(C(=O)[C@@H]3CCOc4ccc(Cl)cc43)CC2)no1 585085877 KHLJELCQFIJDGP-OAHLLOKOSA-N 389.883 4.119 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)no1 1615120055 JRFSGQXFSDESBW-JOCHJYFZSA-N 385.483 4.430 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615126708 NFFZNQXAOXZGNJ-QHCPKHFHSA-N 397.494 4.283 0 40 GIAB Cc1cc(S(=O)(=O)N(CC(C)C)CC(C)C)c(C)cc1Br 1621667648 RVPLPOFBIQJVRN-UHFFFAOYSA-N 376.360 4.369 0 40 GIAB C[C@H]1CCc2ccccc2N1CCNC(=O)c1ccnc(Oc2ccccc2)c1 1654220021 BRCPIAWCGLFQQT-SFHVURJKSA-N 387.483 4.445 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 642582 JFXRIZJLRZENBG-UHFFFAOYSA-N 388.514 4.078 0 40 GIAB COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)c1 712762 BRFBDFGBLNJJRD-ZQFKLAOWSA-N 395.458 4.266 0 40 GIAB Cc1cc(Br)c(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1C 980872 PTGLQAVWZZDGGN-OAHLLOKOSA-N 397.313 4.404 0 40 GIAB CCN(C(=O)c1ccc(OC)c(OC)c1)c1nnc(-c2ccccc2C)s1 1345268 JGGQFACYWBNVHO-UHFFFAOYSA-N 383.473 4.197 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)cc2OC)cc1 1914387 JWYOJODHBAKQFG-UKTHLTGXSA-N 383.444 4.313 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 1929665 GUSXLXCOORYMML-RUDMXATFSA-N 392.249 4.127 0 40 GIAB C=Cc1ccc(COc2ccc3c(C)c(CC(=O)OC)c(=O)oc3c2C)cc1 2091968 WWMFZXBBFAEQDL-UHFFFAOYSA-N 378.424 4.347 0 40 GIAB biogenic Cc1nn(Cc2cccc(C(=O)N3CCC[C@@H](C)C3)c2)c(C)c1Br 2755688 UBOFMOYMENYEGL-CYBMUJFWSA-N 390.325 4.183 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 3445089 MFVCWPWDMINKCT-UHFFFAOYSA-N 393.443 4.010 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2cccc(Oc3ccccc3)c2)cc1 3458782 RFYQXLIJPZVHDK-UHFFFAOYSA-N 376.412 4.455 0 40 GIAB COC(=O)c1ccc(COC(=O)c2cc(-c3ccco3)nc3ccccc23)o1 3514101 WEKOVNCTYADQQJ-UHFFFAOYSA-N 377.352 4.231 0 40 GIAB Cc1ccc(Cn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1 4060949 YFMNCNZECNIDMP-IBGZPJMESA-N 394.540 4.385 0 40 GIAB COc1ccc(C[C@H](C(=O)OC2C[C@H](C)N(C)[C@H](C)C2)c2ccccc2)cc1 4492142 GNHPJGJHBNDLTI-KFPISFJZSA-N 381.516 4.436 0 40 GIAB COc1cccc(OC)c1C(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C(C)C 4512680 DLQDZDYEXGSIBQ-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB Cc1ccccc1N1C(=O)S[C@H](Nc2ccc(Br)cc2)C1=O 5234222 ACGGHWGTVJPPRV-AWEZNQCLSA-N 377.263 4.396 0 40 GIAB Cc1ccc(-n2c(C)nnc2S[C@@H](C(=O)N2CCCC2)c2ccccc2)cc1 5278040 PRNZFEICYHMVCX-HXUWFJFHSA-N 392.528 4.340 0 40 GIAB CCOC(=O)c1sc2nc(/C=C/c3ccc(SC)cc3)[nH]c(=O)c2c1C 6024573 SIHOMZPXWTVWEP-JXMROGBWSA-N 386.498 4.362 0 40 GIAB CC1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 6348739 KSJGXJRLFIUOHT-HSZRJFAPSA-N 394.540 4.333 0 40 GIAB COc1ccc(CC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 6608811 CRPDNKUHWITTLN-UHFFFAOYSA-N 391.423 4.212 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2O[C@H](C)CC)C1=O 6650503 KUJSONCNJWFXTD-RFRKOGIWSA-N 391.489 4.244 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2cccc(O)c2)cc1 6679327 RQUICTHKSDNAPA-BFUOFWGJSA-N 395.484 4.058 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 8302439 OGZLQLUMLBTEBU-XNTDXEJSSA-N 398.528 4.212 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21 8840767 UMTNEIXIWKXGTL-UHFFFAOYSA-N 390.480 4.014 0 40 GIAB CCc1ccc2oc(C(=O)Nc3nc4ccc(OC)cc4s3)cc(=O)c2c1 8974764 WCBGJEAQLVXHIY-UHFFFAOYSA-N 380.425 4.226 0 40 GIAB Cc1ccnc(SCc2nc3cc(NC(=O)c4cccs4)ccc3n2C)n1 8992908 BVBAUTKVLAAKAK-UHFFFAOYSA-N 395.513 4.278 0 40 GIAB C[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9350431 ULQYHZMLWOHSDY-OXNYHJJDSA-N 392.864 4.024 0 40 GIAB O[C@@H](CN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1 12292324 GGAIGNRJBLANSS-SFHVURJKSA-N 384.278 4.150 0 40 GIAB COc1ccccc1-c1nnc2ccc(Oc3ccc(CCC(C)=O)cc3)nn12 12391142 FWBRLVVHFNTZOR-UHFFFAOYSA-N 388.427 4.114 0 40 GIAB Cc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccncc3)no2)cc1 12527577 BRKZACHYWCUXTF-UHFFFAOYSA-N 392.488 4.054 0 40 GIAB O=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)N1CCC1 12537983 ICZPITIFAVIOIR-UHFFFAOYSA-N 398.513 4.398 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 12607769 NDUIRUSPDMGLKM-GFCCVEGCSA-N 391.393 4.054 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)NCCc2ccc(C(C)C)cc2)c(C)c1 12752458 BDDWHIKBFWTXDA-UHFFFAOYSA-N 381.520 4.216 0 40 GIAB CC[C@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccc(C)cc1 12758591 DPNFBCGECLDRPR-FQEVSTJZSA-N 375.472 4.248 0 40 GIAB Cc1cccc(OCCOC(=O)c2cccc(C)c2NC(=O)c2ccco2)c1 12838913 SHECTBNGLCSNEV-UHFFFAOYSA-N 379.412 4.385 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)c(C)c1 12913944 SBYDSSCODHNSPB-GOSISDBHSA-N 378.453 4.147 0 40 GIAB COc1cc(CNC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc(OC)c1OC 12995792 CDPKQMIAMGOTLB-UHFFFAOYSA-N 394.471 4.003 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(c2nc3ccccc3o2)CC1 13003342 GFVYWSLIARMFCT-UHFFFAOYSA-N 383.879 4.356 0 40 GIAB C[C@@H](C(=O)N1CCC2(CC1)OCCO2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 13655374 ATQBKXLXMNRZHY-CQSZACIVSA-N 398.890 4.444 0 40 GIAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(C(C)C)C4)cc1OC 13691054 NBXCVUZFLYEWMV-UHFFFAOYSA-N 381.428 4.038 0 40 GIAB biogenic CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(I)cc1 13994577 NWYXXTYPBWZYSN-OAHLLOKOSA-N 395.240 4.396 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C)ccc1OCc1csc(C)n1 15250555 ZQCLQPNXZNWHHA-HXUWFJFHSA-N 395.484 4.235 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCCCn1ccc2ccccc21 15534815 YQRZAQFYBLBSGT-UHFFFAOYSA-N 376.485 4.288 0 40 GIAB COc1ccc(Br)cc1/C=C/C(=O)NCc1ccccc1Cl 16849166 AKQVQFQWUSLGJY-RMKNXTFCSA-N 380.669 4.441 0 40 GIAB COc1cc(CNC(=O)c2ccccc2OC)ccc1OCc1ccccc1 18160939 KYSUQMDYBPLRAZ-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB Brc1ccc([C@@H](Cc2ccccc2)N[C@H]2CN3CCC2CC3)cc1 19363393 DCJMNODLUBWXRL-RTWAWAEBSA-N 385.349 4.417 0 40 GIAB Oc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1 19375354 YNAXAHORLVBKQN-QFIPXVFZSA-N 389.503 4.032 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H](c2ccccc2)N2CCCC2)cc1OC 19560172 FYQCRGMKAWFBIM-REWPJTCUSA-N 394.515 4.204 0 40 GIAB O=C(c1ccccc1)N1CCC([C@@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744860 UPGBKCDWJKTOMY-QHCPKHFHSA-N 390.527 4.368 0 40 GIAB O=C(c1cccnc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19898856 YWYPSBJUMBJCRY-UHFFFAOYSA-N 391.902 4.282 0 40 GIAB O=c1ccc(-c2ccccc2F)c2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1 20503413 AVPRDEWBVWWKPS-JKSUJKDBSA-N 380.488 4.335 0 40 GIAB biogenic,in-vitro CC(C)Oc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O 21270712 IGBIRFCTESBYNE-ATVHPVEESA-N 398.509 4.020 0 40 GIAB COc1ccccc1C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22907768 DTRSKZOWYCLEGB-HXUWFJFHSA-N 392.524 4.286 0 40 GIAB COc1ccc(CSCC(=O)NCCSCc2ccc(C)cc2)cc1 24605871 BFKPCCLHYQYLNZ-UHFFFAOYSA-N 375.559 4.286 0 40 GIAB COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1Cl 27969588 LCAMRNBPGAHTJU-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB CC(C)n1ncc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cnc21 32097976 CZOLIUTYGQPIOT-UHFFFAOYSA-N 385.276 4.120 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3ccccc3Cl)no2)cc1 32624167 XFZBYCGUHVTAIE-UHFFFAOYSA-N 387.823 4.196 0 40 GIAB CC(=O)N1CCc2cc(C(=O)Nc3ccc4oc(C(C)(C)C)nc4c3)ccc21 32818755 WONGHHRVHJKVFY-UHFFFAOYSA-N 377.444 4.287 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N(C)CCOc1ccc(Cl)cc1 32900197 OPQKZOJTSLGFLT-UHFFFAOYSA-N 390.892 4.445 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2cccc(F)c2)cc1 35758957 NAFKKCUTMUPUDT-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB Cc1nc2c(-c3ccccc3)c(C)nn2c(O)c1CCC(=O)Nc1ccccc1 36584238 LYSNPJSZTOFCIK-UHFFFAOYSA-N 386.455 4.290 0 40 GIAB CCCNCc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1 36612629 MMMYJFGQYLHWMM-UHFFFAOYSA-N 399.878 4.186 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCCO[C@@H](C)c1ccccc1 40025754 VUFRYSZRCLLYAC-MBSDFSHPSA-N 392.499 4.235 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)cc1 48311973 VMAXFAHTLMGCIB-UHFFFAOYSA-N 399.472 4.204 0 40 GIAB c1cnc(N2CCC(Nc3nc(-c4cccs4)nc4ccccc34)CC2)nc1 52159890 GCDJAQUJHSXMIO-UHFFFAOYSA-N 388.500 4.229 0 40 GIAB COC(=O)Nc1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 55516655 BBEVQLHXWLVFOO-UHFFFAOYSA-N 382.338 4.196 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1C(=O)Nc1ccncc1 56499539 OUUJVNCULJAPRT-HNNXBMFYSA-N 379.247 4.023 0 40 GIAB Clc1ccc(Cn2nc(Br)nc2Br)cc1Cl 67799207 JRMIDPCHSODLAE-UHFFFAOYSA-N 385.874 4.158 0 40 GIAB C[C@@H](NC(=O)N1CCOC[C@H]1c1nc(-c2ccc(F)cc2)c[nH]1)c1ccccc1 67898838 KDAQQOIWCVTIQU-QRWLVFNGSA-N 394.450 4.060 0 40 GIAB biogenic,in-vitro C[C@@H]1CN(c2ccccc2NC(=O)N2CCC[C@@H]2c2cccn2C)C[C@@H](C)O1 71942516 JYNQOTYXSMCKHY-CBGDNZLLSA-N 382.508 4.008 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nccnc2-c2ccccc2F)C1 72359030 OFQVQENNAOEAEF-CQSZACIVSA-N 382.464 4.067 0 40 GIAB O=C(Cc1csc(-c2ccccc2F)n1)NCCn1ccc2ccccc21 72401507 GZASCFVCDWPBBU-UHFFFAOYSA-N 379.460 4.263 0 40 GIAB C[C@@H]1[C@@H](N2CCCC2)Oc2cc3c(cc2[C@H]1c1ccc(N(C)C)cc1)OCO3 73369903 VEINRYGCKDRNLM-BJQRDSPESA-N 380.488 4.064 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)N1CCOC[C@@H]1c1ccccc1 78936485 ZSEWRFXZYYFDAW-HXUWFJFHSA-N 376.460 4.095 0 40 GIAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N(c1ccccc1F)C1CCCC1 79012763 PHISARFANVXQMU-UHFFFAOYSA-N 379.501 4.358 0 40 GIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCO[C@@H](c4ccccc4)C3)c2)n1 79464547 DVKTYAIRLSGIJM-OAQYLSRUSA-N 388.471 4.051 0 40 GIAB O=C(NCCCn1ccccc1=O)N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 84606398 UIZDXKOEVXHQSF-QGZVFWFLSA-N 394.302 4.092 0 40 GIAB C[C@H](Cc1c(F)cccc1F)NC(=O)c1cc2c(nc3sccn32)s1 84640653 ZNRLHFKMBRSEAC-SECBINFHSA-N 377.441 4.250 0 40 GIAB Cc1sc2nc(CCC(=O)N(C)[C@H](c3ccccc3)C(C)C)[nH]c(=O)c2c1C 95396163 IOKYWEPQASWFTB-FQEVSTJZSA-N 397.544 4.390 0 40 GIAB CCCCS[C@@H](C)C(=O)OCc1cc(=O)c(OCc2ccccc2)co1 95963923 FMVXPLGMQQCIJC-HNNXBMFYSA-N 376.474 4.184 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1[C@H]2CC[C@H]1CC(O)(c1cccnc1)C2 100463795 LPNFEPVPRCCPAD-GJZGRUSLSA-N 391.393 4.147 0 40 GIAB CCOc1cc(C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC 101332999 WCECWPCLDCUPKK-BVIKNXMNSA-N 375.509 4.437 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 223609288 WXUZRRJIEYNOJL-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224868037 YIPODFDWOUJREV-GOSISDBHSA-N 384.495 4.010 0 40 GIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)NC1CCCCC1 224883291 SZAWZQKMUJXYMH-UHFFFAOYSA-N 377.282 4.486 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CCc3ccc(Cl)c(Cl)c3)ccc21 225071589 LDNUKOYKNXBDFG-UHFFFAOYSA-N 381.284 4.478 0 40 GIAB CC(C)Oc1cccc(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)c1 225566573 OQPWWHQSNMRCCB-UHFFFAOYSA-N 399.560 4.095 0 40 GIAB CC1CCN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)CC1 226011284 DWDNCNKXPVBTIJ-UHFFFAOYSA-N 381.977 4.376 0 40 GIAB O=C(c1cccc(Cl)c1Cl)N1C[C@@H](c2ncon2)[C@H](c2ccccc2)C1 238871874 NCKMBVJGNHCJLO-LSDHHAIUSA-N 388.254 4.400 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 238948902 WRSQAWQAHNMDKF-NSHDSACASA-N 391.855 4.149 0 40 GIAB CCC(=O)NC[C@H]1CC[C@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)CC1 257254297 KCNCVAMBWXNHPA-IYARVYRRSA-N 395.547 4.421 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C3CCCC3)CC2)n1 257323273 WJLPDSHKYXPTKX-UAPYVXQJSA-N 378.520 4.427 0 40 GIAB Cc1ccccc1OCC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257328211 XEQYQUYPNABPBP-HXUWFJFHSA-N 394.446 4.455 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)c(Cl)c1 408573017 LCCPKUPMCRFIJB-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(OC)cc1 408705297 BQWVHIXWLPCQCC-FQEVSTJZSA-N 384.476 4.021 0 40 GIAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)COc1ccccc1 408713884 BYKQQYPVHPOJQY-UHFFFAOYSA-N 379.460 4.072 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl 409411732 KQSWZYCQSMHOAG-UHFFFAOYSA-N 394.899 4.489 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CC1 585288240 ZBAPCSCHHPKZJX-SFGWALBWSA-N 395.971 4.387 0 40 GIAB CCn1c(CN2CC[C@H](c3cc(C)cc(C)c3)C2)nc2cc(C(=O)O)ccc21 652443696 SEVYAUOOUAMOEU-SFHVURJKSA-N 377.488 4.361 0 40 GIAB O=C(N[C@H]1CCCOc2c(F)cccc21)N[C@H](Cc1ccccc1)c1ncco1 654521362 QULFMOBOLLHBMP-RBUKOAKNSA-N 395.434 4.311 0 40 GIAB FC(F)(F)c1cccnc1N1CCC(COc2cc(C3CC3)ncn2)CC1 1565522417 HTJAEVNLWLGAQW-UHFFFAOYSA-N 378.398 4.063 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 2060993443 RUDATBOHQWOJDD-DQPFUTSXSA-N 392.580 4.478 0 40 GIAB COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(OC)c(OC)c3)nc1-2 661435 PHBRJSNDZGDPGI-UHFFFAOYSA-N 396.468 4.187 0 40 GIAB CCCC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2OC)cc1 803438 FGRBKYYTKDWWDR-UHFFFAOYSA-N 391.265 4.449 0 40 GIAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)cc1 803441 OPFYGQJWDBTCKV-UHFFFAOYSA-N 393.834 4.038 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1ncnc2sc3c(c12)CCCC3 886406 NWBLDMSIYMSGCA-BETUJISGSA-N 375.563 4.452 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2=O 978491 UGLBRNPCRRKOAN-UHFFFAOYSA-N 377.849 4.350 0 40 GIAB CC[C@@]1(C)OC(=O)N(CCc2c(C)[nH]c3c(C(F)(F)F)cccc23)[C@@]1(C)O 1080554 JFCOJKQEHLAORB-MSOLQXFVSA-N 384.398 4.367 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2 1107900 BOUYMKAUWXTQET-UHFFFAOYSA-N 394.290 4.428 0 40 GIAB S=C(NCc1ccccc1)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 1327044 HBAKRGXWEMOOLQ-UHFFFAOYSA-N 384.936 4.470 0 40 GIAB CCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 1362601 NUGNVJBCEDDABL-MRXNPFEDSA-N 395.532 4.486 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)cc1 1362722 ZLYRWYISMYRYFG-OAHLLOKOSA-N 397.862 4.418 0 40 GIAB COc1ccc(CCNc2ncc3c(n2)C[C@@H](c2ccc(C)cc2)CC3=O)cc1 1407289 VTQXIXNHKPHSKJ-LJQANCHMSA-N 387.483 4.361 0 40 GIAB CCOc1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=S 2087656 FXIRNUYLPZGBQW-FZKQIMNGSA-N 391.496 4.186 0 40 GIAB biogenic O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCCc2ccccc21 2720390 FIJVDTHCWPWDLV-UHFFFAOYSA-N 385.876 4.462 0 40 GIAB O=C(CSCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2734555 XOYIBAVZRNMNJW-UHFFFAOYSA-N 394.462 4.287 0 40 GIAB CCOC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3138966 RWHURXAJEYXPQH-NSHDSACASA-N 398.743 4.032 0 40 GIAB Cc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2cc1Cl 3867297 KYMXOILAAPBFKE-UHFFFAOYSA-N 384.844 4.284 0 40 GIAB CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21 3982115 MBGVUMXBUGIIBQ-RTWAWAEBSA-N 399.579 4.039 0 40 GIAB in-vitro COC(=O)c1ccc(-c2csc(NC(=O)c3nc4ccccc4s3)n2)cc1 4134631 RRVRNNCCKBWKOC-UHFFFAOYSA-N 395.465 4.459 0 40 GIAB Cc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1 4435425 UDZVQSGWNMDOTD-UHFFFAOYSA-N 384.867 4.402 0 40 GIAB CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1cc(C)cc(C)c1 4953255 CJODWRJTMPFQOB-UHFFFAOYSA-N 394.500 4.343 0 40 GIAB c1coc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccco2)c1 5209267 PKJSJVWIBJFUJG-UHFFFAOYSA-N 375.388 4.442 0 40 GIAB COc1ccc(-c2nc3c(c(SCCN4CCCC4)n2)COC(C)(C)C3)cc1 5324614 PMINOENIDLXYGN-UHFFFAOYSA-N 399.560 4.191 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C)cc1 5579207 UTJAVPGIRSWTOC-CYBMUJFWSA-N 386.546 4.149 0 40 GIAB NC(=O)c1ccc(NC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)cc1 5584020 ZCTMXHYTAJMUGP-UHFFFAOYSA-N 388.798 4.189 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)Cc1ccccc1F)c1ccccc1 5632562 JSAZGMNMVMJCGS-INIZCTEOSA-N 376.431 4.498 0 40 GIAB CC(C)/N=C1\S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1C(C)C 6324867 AIKLJKSFHAAKSG-QWTILCQQSA-N 383.311 4.244 0 40 GIAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3C(=O)O)o2)cc1C 6613899 DOKMIXNENUEDRI-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB Cc1cc(NCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1Br 6657397 OLKAYBKAGKCNOV-UHFFFAOYSA-N 390.306 4.156 0 40 GIAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(COc3ccccc3)nc21 6719018 FPMVAIRVWMLIMR-UHFFFAOYSA-N 399.454 4.273 0 40 GIAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(F)c(F)c1 6946809 NBZCDBPDVHIXHT-UHFFFAOYSA-N 387.407 4.392 0 40 GIAB O=C([C@@H](Sc1nncn1-c1cccc(Cl)c1)c1ccccc1)N1CCCC1 6979992 FXLBWVAMEHFCPO-SFHVURJKSA-N 398.919 4.377 0 40 GIAB O=c1[nH]c(CNc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 7277591 TTZXKOAWGXMBHT-UHFFFAOYSA-N 390.306 4.238 0 40 GIAB O=C(NCc1ccco1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 7604391 WNRDKZKCWSJUIB-UHFFFAOYSA-N 378.815 4.352 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1 7828517 AAANGTYPAMTBEF-UHFFFAOYSA-N 376.500 4.377 0 40 GIAB CCOc1ccc(NC(=O)c2cc(OC)c(Br)c(OC)c2)cc1 7942797 IISFGEVPUAZCAH-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB C[C@@H](NC(=O)CNc1ccccc1N1CCCC1=O)c1ccc2ccccc2c1 8164618 AIXDWLNYHUWQAO-QGZVFWFLSA-N 387.483 4.256 0 40 GIAB O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 8755571 AWSLXPPXDFBBPU-UHFFFAOYSA-N 394.368 4.335 0 40 GIAB C[C@H](NC(=O)[C@@H](C)OC(=O)COc1cccc2ccccc12)c1ccc(F)cc1 8937113 JVQFWOAHRLVDDN-JKSUJKDBSA-N 395.430 4.167 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1 9249144 PEZXIKWAXQVXQJ-UHFFFAOYSA-N 386.835 4.093 0 40 GIAB Brc1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)o1 9366855 ZNRHTFIUQUGFIO-UHFFFAOYSA-N 377.223 4.261 0 40 GIAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCc2ccccc2C1 9367143 WTDKWKAMEKSFOW-UHFFFAOYSA-N 383.451 4.112 0 40 GIAB C[C@@H](C(=O)N1CCCCCC1)n1nc(-c2cccs2)c2ccccc2c1=O 10027292 VZYVSOLOVNDBGQ-HNNXBMFYSA-N 381.501 4.089 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 10313809 MFWLBAIZSZKFRM-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1Cl 10543268 GHHJYNYNGPROKK-UHFFFAOYSA-N 397.924 4.047 0 40 GIAB CSc1ncc(Cl)c(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 11573537 XMKVGWDKFGZULW-SNVBAGLBSA-N 389.864 4.070 0 40 GIAB COc1ccc(CNc2ncc(-c3cc(C)no3)c(-c3ccoc3)n2)cc1OC 12252392 SBTQDTPMSSSOPK-UHFFFAOYSA-N 392.415 4.329 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cc(Cl)ccc1F)N1CCCC1 12767270 OSVXTCKXAHCJOF-GOSISDBHSA-N 376.859 4.055 0 40 GIAB O=c1oc(-c2ccc(F)cc2)nn1Cc1csc(-c2ccccc2Cl)n1 12776136 WJJWEWXWCWEBBP-UHFFFAOYSA-N 387.823 4.468 0 40 GIAB Cc1cc(/C=C/C(=O)N[C@@H]2CCOc3ccccc32)c(C)n1Cc1ccco1 12994760 UTYIHXCPYUQWRN-LCCNJJIFSA-N 376.456 4.399 0 40 GIAB O=C(O)c1ccc(-n2c(/C=C/c3ccccc3F)nc3ccccc3c2=O)cc1 13087039 DVBVNWAGZGWDII-SDNWHVSQSA-N 386.382 4.393 0 40 GIAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)c1cccc(Br)c1 13140753 RLDWSUWEFTZOSP-UHFFFAOYSA-N 399.273 4.473 0 40 GIAB CC(=O)Nc1nc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2s1 13731132 OGJSUYMMYQUXPK-UHFFFAOYSA-N 395.362 4.406 0 40 GIAB Cc1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CC[C@H](C(C)(C)C)C4)cc1 14291525 NIPJFMOMDSXUKJ-HNNXBMFYSA-N 395.528 4.468 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(OC)cc1 15609137 BRLPPNKJPYCPMA-INIZCTEOSA-N 384.476 4.021 0 40 GIAB O=C(C1CC1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CCc3ccccc3)CC[C@H]21 19371338 CKBGKNDIFIUNCG-WXFUMESZSA-N 392.518 4.095 0 40 GIAB COc1cccc([C@@H]2N[C@H](c3cccnc3OC)Cc3cc(OC)ccc32)c1 19566503 LMWMMGBAYXLZBJ-VXKWHMMOSA-N 376.456 4.084 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccncc2)C1 19580508 PYJZNLSCSIEGMG-SANMLTNESA-N 399.538 4.272 0 40 GIAB CCC[C@@H](NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1)c1ccccc1 21242705 XFYKBQTWRADJJP-VQIMIIECSA-N 395.532 4.109 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCC[C@H]1c1cccc(F)c1 21791482 RQVKPCVXUVQCDT-INIZCTEOSA-N 395.400 4.284 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2)CC1 23134003 WOFCFTRQNNOXIR-UHFFFAOYSA-N 399.585 4.169 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSCCc1ccccc1 24657816 XCOQJRCYZSINCO-UHFFFAOYSA-N 384.545 4.148 0 40 GIAB CCOc1ccccc1NC(=O)c1cc(=O)c2cc(Br)ccc2o1 27794603 RQAKVCCUPWPWMK-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1cccc2ccccc12 28189342 KWCGTRMLNWOQNN-UHFFFAOYSA-N 393.468 4.379 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1 28250722 PPMRLAOIKUUOKI-UHFFFAOYSA-N 394.500 4.170 0 40 GIAB O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 28940599 WRARUQGOZVUXHH-FQEVSTJZSA-N 376.481 4.278 0 40 GIAB Cc1cccc(N2CCN(CCCCNC(=O)C[C@H](C)c3ccccc3)CC2)c1 32068373 JCNOXVZWWTYVHV-QFIPXVFZSA-N 393.575 4.207 0 40 GIAB CC(=O)Nc1cccc(CNC(=O)c2ccccc2SCc2cscn2)c1 32360566 FWANHWMBTTZPDL-UHFFFAOYSA-N 397.525 4.324 0 40 GIAB COc1ccccc1CC(=O)NCc1ccccc1COCc1ccccc1 32925091 BUJOSEQMGVEFAD-UHFFFAOYSA-N 375.468 4.271 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820740 DGABKXLVXPYZII-FIJOHTIXSA-N 392.580 4.478 0 40 GIAB biogenic C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(C)c2)cc1)C(=O)O 35941213 YXNWVIXKTZZUNH-IKESIWSLSA-N 398.484 4.084 0 40 GIAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)c2ccccc2)CC1 36171691 HIGDDCXVYJCGQS-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB COc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1COc1ccc(C(C)C)cc1 36624066 KDIHHYNMJYJXBC-UYAOXDASSA-N 387.501 4.186 0 40 GIAB O=C(CCc1ccc(F)c(F)c1)Nc1ccc(-c2cn3cccnc3n2)cc1 48205877 CYDVCFGPQXAISD-UHFFFAOYSA-N 378.382 4.246 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)N[C@@H]1CCSc2ccc(F)cc21 48248590 FJIPVUNEPNULKI-HNAYVOBHSA-N 385.508 4.188 0 40 GIAB Cc1ccc(NC(=O)CSc2cc(-c3nc(C4CC4)no3)ccn2)cc1F 49405450 XZUNPJVYHXRIPK-UHFFFAOYSA-N 384.436 4.187 0 40 GIAB O=c1[nH]c(N2CCc3ccccc3C2)nc2c(-c3ccc(F)cc3)csc12 49421038 ISYFQIJBQNIZCP-UHFFFAOYSA-N 377.444 4.353 0 40 GIAB O=C(Nc1ccc(Sc2nncs2)cc1)C1=NO[C@H](c2ccccc2)C1 56092340 VFILUCHKTFVMPL-INIZCTEOSA-N 382.470 4.145 0 40 GIAB C[C@H]1CCN(C(=O)CNc2ccccc2-n2cccn2)c2ccccc2S1 58415635 AMLZTURTROZQJF-INIZCTEOSA-N 378.501 4.202 0 40 GIAB C[C@H](CNCc1cccc(NC(=O)c2ccccc2Cl)c1)Cn1ccnc1 67500650 MYDSWQFQYAIODX-MRXNPFEDSA-N 382.895 4.215 0 40 GIAB COc1ccccc1OCC(=O)N(CCc1ccccc1)c1nc(C)cs1 78732982 SFQDXWAKFAPLCU-UHFFFAOYSA-N 382.485 4.115 0 40 GIAB COCc1n[nH]c(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4n3C)cc2)n1 79474022 GEVTWJYRSLYCEP-UHFFFAOYSA-N 395.850 4.016 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@@H](c1cccs1)SCC(O)=N2 79491659 VIEJJLJXQLQKDP-MRXNPFEDSA-N 385.470 4.365 0 40 GIAB COCc1c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)sc2ccccc12 83914596 UQJVPXSUPTWBAJ-SFHVURJKSA-N 394.540 4.442 0 40 GIAB CS(=O)(=O)c1ccc2c(c1)CCCN2Cc1cc(Cl)cc2cccnc12 83989792 DCRUSVPWSKTDFP-UHFFFAOYSA-N 386.904 4.245 0 40 GIAB O=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccccc1Cl 95471621 JQOMAEMAOZHOPE-UHFFFAOYSA-N 392.640 4.083 0 40 GIAB Cc1ccccc1-c1csc(NC(=O)c2cccc(C(=O)N3CCCC3)n2)n1 95960856 YTAJJVCKSVALLZ-UHFFFAOYSA-N 392.484 4.002 0 40 GIAB Cc1cccc(NC(=O)c2cc3c(c4ccccc4n3C)n2-c2ncccn2)c1 96062666 RAPHESINGYNJJR-UHFFFAOYSA-N 381.439 4.473 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)NCCn1nc(-c2cccs2)cc1C1CC1 96121619 KRNMIKYHLBOZJW-GXDHUFHOSA-N 399.541 4.079 0 40 GIAB O=C(CCc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3cccnc3)o2)CC1 100155856 YFUHEOOIGJDURP-KDURUIRLSA-N 390.487 4.154 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC(=O)[C@@H]32)C1 123201002 KWOUHQLFAVONNL-MZJOKROWSA-N 376.537 4.137 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 222485424 VUPZQHGLKHSKMG-LJQANCHMSA-N 388.511 4.244 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3C[C@@H]3CCCO3)N21 222686256 ZTTHKDXAEIIQQI-CPLUKWAASA-N 382.533 4.042 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 223488331 PUUWKCXYTDHJIO-VPRMIVPMSA-N 380.513 4.132 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224386994 PTTJHCOFQYZLFN-QFIPXVFZSA-N 398.522 4.264 0 40 GIAB COc1ccc(OCCCC(=O)NCc2cccc(CN3CCCCC3)c2)cc1 224671191 KQQYPBCSMNZLLR-UHFFFAOYSA-N 396.531 4.157 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224775668 RTBRZKJUGXUZAH-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1C 225136753 IPFQKXYWCZYNFV-QGZVFWFLSA-N 389.517 4.201 0 40 GIAB O=C(CSCc1ccc(Cl)c(Cl)c1)NC[C@@H]1COc2ccccc2O1 225279011 ILXDTYSIXCCSFH-CYBMUJFWSA-N 398.311 4.183 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@@H](C)CCc2ccccc2)ccc1Cl 225514450 UBKBAURIJYCQTH-ZDUSSCGKSA-N 376.909 4.434 0 40 GIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc21 225702563 WSFDEWRZTXBXHA-UHFFFAOYSA-N 382.894 4.098 0 40 GIAB CC(=O)N[C@@H]1CCCC[C@]12CN(Cc1csc3ccc(Cl)cc13)CCO2 306139100 SPIDTRYOCVOXPE-UXHICEINSA-N 392.952 4.204 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408562089 MSKDWEKQHCTYHK-UHFFFAOYSA-N 395.912 4.323 0 40 GIAB COc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccccc3)n2)c1 408699053 RECUCWVCAOMYPW-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1 524700928 JLMBEBMCALUZSA-AWEZNQCLSA-N 376.859 4.007 0 40 GIAB O=C(c1cnns1)N1C[C@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 560458373 DAAXIVIPOVAQKX-CQSZACIVSA-N 397.422 4.083 0 40 GIAB COc1ccc(Cn2nc(C)c(CN3CCC[C@H]3c3ccncc3)c2C)cc1 585084470 NXTGCJGFKUJSFY-QHCPKHFHSA-N 376.504 4.289 0 40 GIAB COc1ccc(CN2CCC[C@]3(CCC(=O)N3Cc3ccccc3)CC2)cc1 585100271 JFPXLCRDKZOTKW-DEOSSOPVSA-N 378.516 4.243 0 40 GIAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)CC)CC1 585166490 KONKLBRVLVNTBL-UHFFFAOYSA-N 378.516 4.051 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H](c2ccccc2)c2ccccc21 683516603 GYXGVIFFRTVJGK-ZCYQVOJMSA-N 396.490 4.139 0 40 GIAB COc1ccc(CC(=O)N2CCC(c3ccc4cc(Cl)cnc4n3)CC2)cc1 1888914291 FZANBXMSLYFTDW-UHFFFAOYSA-N 395.890 4.241 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cccc(Nc4nccs4)n3)C2)c(C)n1 2037834685 CIHJZQREQUGFJL-MRXNPFEDSA-N 382.537 4.186 0 40 GIAB Cc1cccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1C 638289 IFUHBSGTKZEJCQ-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccc(O)cc1 907369 DRVVZOCTMSFHHZ-HNNXBMFYSA-N 396.516 4.407 0 40 GIAB CSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1 916384 GNRQWPJWAYPCMI-UHFFFAOYSA-N 390.306 4.390 0 40 GIAB CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1cccnc1 955766 XLCFWLAIVHVKHE-UHFFFAOYSA-N 375.350 4.437 0 40 GIAB Cc1cc(=O)oc2cc(OC(=O)COc3cc(Cl)ccc3Cl)ccc12 959351 HBPBQGUHAIHRMP-UHFFFAOYSA-N 379.195 4.393 0 40 GIAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCc3ccccc32)o1 1016848 BFUGJRSPGPPUMY-JOCHJYFZSA-N 385.467 4.328 0 40 GIAB COc1ccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c(OC)c1 1406564 QREFYVNBOACANW-MRXNPFEDSA-N 399.497 4.140 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)SC2=NCCN21 1409343 HWEBSMRGMZCOPA-OAHLLOKOSA-N 384.423 4.391 0 40 GIAB COc1cccc(C(=O)Nc2ccc(-n3nc(C)cc3C(F)(F)F)cc2)c1 1423831 FMVQVDFJBNWBFI-UHFFFAOYSA-N 375.350 4.460 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC2CCCC2)cc1 1428414 OGBGGFBYAHIOEE-UHFFFAOYSA-N 391.514 4.309 0 40 GIAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)C(C)C)cc1C 2236092 IRTJHZAEDOHFFA-UHFFFAOYSA-N 375.472 4.419 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 2625261 AACMKQQMTDJFRT-OAHLLOKOSA-N 378.501 4.114 0 40 GIAB CC(=O)N1[C@H](C(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(C(C)C)cc1 4046650 NFPGWCDFFFSLBG-UNMCSNQZSA-N 376.456 4.239 0 40 GIAB biogenic Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CCN(c2ccccn2)CC1 4162702 VGBFMJZIVZINMP-XMMPIXPASA-N 383.499 4.178 0 40 GIAB CCCCOc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1 4167029 XWLDYHKFMDFOPX-UHFFFAOYSA-N 381.501 4.357 0 40 GIAB O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1cccs1 4713487 OOYCJOIZKHUQBH-UHFFFAOYSA-N 383.381 4.189 0 40 GIAB CCOc1ccc2nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c2c1 4830364 MGJGVMNZUSRTMM-UHFFFAOYSA-N 385.533 4.139 0 40 GIAB C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC(=O)[C@@H]2O 4962069 PGGRKBVFTNNQNV-DQRFUTEYSA-N 390.479 4.302 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1c2c(nc3ccccc13)CCC2 5346114 RAAFPLQLPJJNHM-UHFFFAOYSA-N 385.511 4.118 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 5401304 LLYCSIJPFQYKHM-UHFFFAOYSA-N 398.532 4.450 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(OC)cc1 5499434 BHZOEMWIVWTHKM-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 6235280 SQGFIXHRIRLPGV-UHFFFAOYSA-N 379.441 4.223 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)c1 6239632 HCNBJPPYIFFAPP-HNNXBMFYSA-N 383.835 4.221 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)Nc2ccccc2S3)c1 6551131 ACDLGYMUGYFJCM-UHFFFAOYSA-N 395.513 4.427 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)S[C@@H](C)C(=O)N2 6678950 LXPIXSJTXFEMAY-SCLBCKFNSA-N 393.468 4.042 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(O[C@@H](C)CC)c2)cc1 6713316 XSNJRMPSEJZXRB-AWEZNQCLSA-N 399.516 4.339 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccnn3C(C)C)s2)c1 6788149 WYUNNJRKXJPIOB-UHFFFAOYSA-N 388.522 4.098 0 40 GIAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1ccc(C(C)(C)C)cc1 7061796 XSMZTSATSCXAHP-ZHZULCJRSA-N 376.460 4.021 0 40 GIAB CCOc1ccc(SCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 7448564 ZYMBEBRESUAIQX-UHFFFAOYSA-N 398.572 4.480 0 40 GIAB C[C@@H](OC(=O)c1ccccc1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 7645942 FBBHABFHQNDNLT-MRXNPFEDSA-N 384.435 4.432 0 40 GIAB O=C(/C=C/c1nc2ccccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 7990777 FLMMCPRDPNLXDL-FVNWOWOISA-N 392.480 4.444 0 40 GIAB Cc1cc(=O)oc2cc(NS(=O)(=O)c3cccc(Cl)c3Cl)ccc12 8195587 SVEIWIXYJATTBX-UHFFFAOYSA-N 384.240 4.209 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)cc1 8195869 GQLUEFKTFRKKRT-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB O=C(Nc1ccccc1F)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 8289318 NREQRBJVWDGLQR-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CSCc2cccc(Cl)c2)c1 8355870 UABFENDHCOTFCA-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3C)n2N2CCOCC2)cc1 9707460 DVTQZNASOBKBDA-FCQUAONHSA-N 395.528 4.043 0 40 GIAB CN1C(=O)COc2ccc(-c3csc(NC(=O)CCC4CCCCC4)n3)cc21 11904266 VBMHXISDFHUETP-UHFFFAOYSA-N 399.516 4.464 0 40 GIAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[C@@H](OC)C1)c1nc2cccnc2n1C(C)C 12114125 WTPIMVBSPBFFDA-FAJBIJEISA-N 386.540 4.421 0 40 GIAB O=C(NC1CCN(C[C@@H](c2ccccc2)C2CCCCC2)CC1)[C@@H]1CCCO1 12188797 FQKNNQQPTGBZMT-GOTSBHOMSA-N 384.564 4.110 0 40 GIAB CCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)nc(C)n1 12226380 MPLNPMPMVORZTG-UHFFFAOYSA-N 398.488 4.118 0 40 GIAB Cc1nccc(-c2cccc(-c3noc(CN4C[C@H]5CCCC[C@H]5C4)n3)c2)n1 12337248 QPTHWYBEJNJWGN-KDURUIRLSA-N 375.476 4.124 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1 12761028 DMTTVOHWNXBENG-DLENHJPASA-N 397.471 4.098 0 40 GIAB CCCn1c(C)cc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)c1C 12922786 YSLKFLVYHNCAHI-ZHACJKMWSA-N 379.504 4.193 0 40 GIAB CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(C)(C)C)cc1 13509648 QDNNHRILNYIAKJ-HMMYKYKNSA-N 380.488 4.159 0 40 GIAB Cn1nc(CC(=O)Nc2ccc3oc4ccccc4c3c2)c2ccccc2c1=O 15599891 UTNLLWWRCUCXIN-UHFFFAOYSA-N 383.407 4.014 0 40 GIAB COc1ccc(OC)c(C(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)c1 16851050 SOPRMAAHVBFDDI-UHFFFAOYSA-N 394.456 4.060 0 40 GIAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCN(CC(C)(C)C)C4)ccc23)n1 19705001 KCHJMTBLYVYIDT-INIZCTEOSA-N 378.524 4.109 0 40 GIAB Cc1nc(CC(=O)N2[C@H](Cc3ccccc3)C[C@H]3[C@H]2CCCCCN3C)cs1 19713080 LUUIJNZTDCDEFA-VSKRKVRLSA-N 397.588 4.081 0 40 GIAB CC(C)c1nc2ccccc2n1[C@@H](C)C(=O)Nc1nc(-c2cnn(C)c2)cs1 19718190 HRGINZFWHGYDHW-ZDUSSCGKSA-N 394.504 4.216 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCc1ccccc1OC)C3 19882558 UZTHUROQMRJKEN-UHFFFAOYSA-N 399.874 4.412 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20029825 OTACUUWDJJMCCK-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCCc2ccc(F)cc2)cc1OC 20111628 IHHZYTCPOAPDTI-CQSZACIVSA-N 377.481 4.073 0 40 GIAB Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1 20611158 KKSGHXQYGOZQIA-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc3cnccc23)cc1 21218809 ITIKZABIMLNSNQ-UHFFFAOYSA-N 375.457 4.103 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 22699416 XOPVDZXMBJRQJU-UHFFFAOYSA-N 379.407 4.049 0 40 GIAB CCS(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1 23113737 VPBLUTRGTWBKHJ-UHFFFAOYSA-N 380.469 4.158 0 40 GIAB Cc1ccc(F)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 25748465 LPUPHFVOCQTOMJ-UHFFFAOYSA-N 398.507 4.203 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1OC 30948381 NSLWTQMVNKFHMA-UHFFFAOYSA-N 384.461 4.081 0 40 GIAB CN1CCN(c2ncnc3c2oc2nc(C4CCCCC4)c4c(c23)CCC4)CC1 31809612 XCSITPBOJMDBNT-UHFFFAOYSA-N 391.519 4.059 0 40 GIAB O=S(=O)(Cc1ccccc1)N[C@@H](COc1ccccc1F)c1ccccc1 32936924 QCRGTOBBQGVQJF-FQEVSTJZSA-N 385.460 4.065 0 40 GIAB COc1ccc(CNC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1 35399814 PWUCVOHBXKBICG-HSZRJFAPSA-N 392.524 4.021 0 40 GIAB CC[C@H]1CCCC[C@H]1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40134004 KTDXRGOGVYGFJJ-GHTZIAJQSA-N 385.529 4.359 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)Cn1ccc2c(Br)cccc21 40267815 NQTGHHPJVAMBMK-CYBMUJFWSA-N 375.266 4.134 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)NCc1ccco1 44900349 JVMHQLVKHULZLM-MRXNPFEDSA-N 392.455 4.178 0 40 GIAB CCOc1ccccc1CNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 44920046 HAFPYNLNQMOUIX-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB C[C@@H](NCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccccc1Cl 48367250 FCLHNWNGKAPHLZ-LLVKDONJSA-N 381.789 4.185 0 40 GIAB COc1cc(Nc2c(C(=O)OC(C)C)cnc3nc(C)ccc23)cc(OC)c1 49004510 JSBOZTBDHWYRRQ-UHFFFAOYSA-N 381.432 4.264 0 40 GIAB CCc1nc(C)c(C(=O)NCCc2ccc(-c3csc(C)n3)s2)s1 50555615 LXFYYBUBYNBTAM-UHFFFAOYSA-N 377.560 4.480 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)o1 50954212 GWLHYGCKCBGDPU-UHFFFAOYSA-N 387.789 4.054 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H](c1ccccc1)n1cccn1 58006202 LZPOCHGPCCELBU-FQEVSTJZSA-N 375.428 4.153 0 40 GIAB COC(=O)CC1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1 61722033 BVRVYCUHYHCOTO-UHFFFAOYSA-N 390.483 4.105 0 40 GIAB Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)NCc2ccc(F)cc2)C1 72082460 WXQIXCGYQUADRY-MRXNPFEDSA-N 375.875 4.113 0 40 GIAB C[C@H](Oc1cccc(F)c1)C(=O)Nc1nc(-c2ccccc2Cl)ns1 72275577 LBSYXGWTENQQRT-JTQLQIEISA-N 377.828 4.404 0 40 GIAB COCCN(CC(C)C)C(=O)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 72302766 VIQSVDMPIUQNHI-HKUYNNGSSA-N 392.540 4.020 0 40 GIAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)c1 72349440 GCNUIGFNYJJTJU-QFIPXVFZSA-N 385.511 4.325 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 72357904 NFARRTGBZYAGHJ-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB O=C(C1CCCCC1)N1CCC(NC(=O)N2CCC[C@H]2C2CCCCC2)CC1 84543920 XCJMUEDZWSFPAX-NRFANRHFSA-N 389.584 4.312 0 40 GIAB O=C([C@@H]1CC(c2ccc(Cl)s2)=NO1)N1CCCSc2ccccc21 84582869 VEYQCRLIKQTXLC-ZDUSSCGKSA-N 378.906 4.424 0 40 GIAB C[C@@H](NC1(CNC(=O)c2cc3c(s2)CCCC3)CCOCC1)c1ccccc1 95959171 PDSKWODPWDKXHQ-QGZVFWFLSA-N 398.572 4.257 0 40 GIAB C[C@@]1(C2CC2)NC(=O)N(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C1=O 97039368 BHRKUPJGBVCOFJ-KRWDZBQOSA-N 395.406 4.049 0 40 GIAB O=C(O)[C@H]1CC[C@H](NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 97235215 XRYZZJJXQNFDEG-LPHOPBHVSA-N 379.435 4.021 0 40 GIAB CN(C(=O)Cn1cccc1-c1nc(-c2ccccc2)no1)c1ccc(F)cc1 98211368 QZZGDTIVIFTQPZ-UHFFFAOYSA-N 376.391 4.007 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)c1 107838645 YHSHRNXAMARUMU-UHFFFAOYSA-N 381.423 4.332 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc(F)c(Cl)c1 208281188 LOKKODGZGUPOQH-NTUHNPAUSA-N 396.852 4.216 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(OC)c3)N21 222656999 YQLIDUXUGISXPR-AFAVFJNCSA-N 389.908 4.429 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC 222739938 FZUKMVLGSMYKJC-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 222889996 HOQIFTHNJVREDQ-OALUTQOASA-N 397.935 4.303 0 40 GIAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1F 222966714 NRTSWKAPZZDLTH-UHFFFAOYSA-N 375.806 4.398 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 223224097 XSNDVWZNBATZLS-NRFANRHFSA-N 396.531 4.096 0 40 GIAB CC(C)(C)c1ccccc1OCCNS(=O)(=O)Cc1ccc(Cl)cc1 223701168 XSGSYFMWHJISJH-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224142812 AFGSXFIREMIZMX-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224438278 UTZAWJGPKRIOOG-ACJLOTCBSA-N 377.868 4.392 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224963182 HOEVWYRXVTZUIZ-QFIPXVFZSA-N 396.506 4.234 0 40 GIAB COc1cc(C)c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 225123367 QALLBDJTCGYSJW-UHFFFAOYSA-N 381.497 4.380 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225163083 FXSMMLDSENEVHI-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB COC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN(C)C)cc1 225615564 TUTGLYNZDDBUEW-UHFFFAOYSA-N 378.557 4.433 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Br)cc2)C1 225726949 STZXYVIICJINEN-ZIAGYGMSSA-N 384.387 4.104 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c1 225927490 KIOWKGYKRYMRKN-UHFFFAOYSA-N 385.489 4.201 0 40 GIAB Cc1nc2cc(NC(=O)c3cnc(O[C@H]4CCOC4)c(Cl)c3)ccc2s1 245170784 XGFWFQKSCSYZGE-ZDUSSCGKSA-N 389.864 4.073 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)cc1 257311217 UILHXIMAMHLJQK-NRFANRHFSA-N 394.446 4.455 0 40 GIAB CN1CCN(Cc2ccsc2)C[C@H]1c1nnn2cc(-c3ccsc3)ccc12 306136741 QBQTZZGSDQYXLZ-IBGZPJMESA-N 395.557 4.008 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)NC3(c4cccs4)CCCC3)cc2)co1 390827771 KAWQNKQXANWVGI-UHFFFAOYSA-N 388.514 4.459 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc(I)cc2F)c1C 408624751 ZPYPUVKSFFWMQL-UHFFFAOYSA-N 399.203 4.065 0 40 GIAB COc1cccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)c1 409108616 XFDJDAHFVRUBCT-ZBQZNYHESA-N 398.425 4.220 0 40 GIAB O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN2c3ccccc3C[C@H]2C1 555080657 ZMHMYNUQUYNLTR-FQEVSTJZSA-N 385.467 4.151 0 40 GIAB CN(C(=O)c1ccc(Cl)c(NCc2nc(C3CC3)nn2C)c1)c1ccccc1 563146126 CZVUKJGAEKQDTL-UHFFFAOYSA-N 395.894 4.235 0 40 GIAB O=S(=O)(NCc1ccc(-c2cccs2)o1)c1ccccc1Br 575609359 UCOLWCXBGAWIRI-UHFFFAOYSA-N 398.303 4.249 0 40 GIAB CN(C)[C@H](CNS(=O)(=O)/C=C/c1ccccc1)c1csc2ccccc12 575621854 WDVWFGOZMBBKDO-JXOMPUQVSA-N 386.542 4.094 0 40 GIAB Cc1ccc2snc(C(=O)Nc3ccccc3OCCn3ccnc3)c2c1 578860044 IXGJJHHPGGRSEK-UHFFFAOYSA-N 378.457 4.133 0 40 GIAB O=C(CN(C(=O)c1cscc1C(F)(F)F)c1ccccc1)N1CCCCC1 622799383 FFYMGMIPDJRNEU-UHFFFAOYSA-N 396.434 4.426 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N3CCC[C@H](c4ccc(F)c(F)c4)C3)cc21 626539765 GKGPWZWICQNFNB-INIZCTEOSA-N 397.425 4.228 0 40 GIAB O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)N[C@@]12CCC[C@@H]1C2 663986238 BDUVOFLINDLMQJ-ZJSXRUAMSA-N 386.499 4.340 0 40 GIAB CCn1ncc(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 1615160359 ZOCRUQLJNDANJG-QFIPXVFZSA-N 384.499 4.014 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 671855 MZUBHTDHBVKIAK-MNOVXSKESA-N 392.908 4.031 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)o2)cc1Cl 863260 HVQQDBHPDYDPFR-UHFFFAOYSA-N 375.837 4.135 0 40 GIAB Cc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1 881931 AJDISCJAOFSJGQ-HTAPYJJXSA-N 382.529 4.266 0 40 GIAB O=C(c1ccccc1Br)N1CCC(c2nc3ccccc3[nH]2)CC1 1326715 DFHKWMIYVHDAJB-UHFFFAOYSA-N 384.277 4.345 0 40 GIAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCO1 2091101 RZFJEVAFDTYBME-HNNXBMFYSA-N 377.437 4.239 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2)no1 2400387 CMFNALKWVTVUDY-GOSISDBHSA-N 392.798 4.493 0 40 GIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1)c1ccccc1 2449586 PMBBXIBQBPEYBI-OAHLLOKOSA-N 383.473 4.355 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)no1 2705470 QJKCSULGHWNGAW-SFHVURJKSA-N 392.798 4.493 0 40 GIAB C[C@@]12C[C@@H](NC(=S)N1c1cccc(Br)c1)c1ccccc1O2 2963271 LMHBBUFFSFSFQC-RHSMWYFYSA-N 375.291 4.384 0 40 GIAB O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3387040 DNOWROAOQTUGAR-UHFFFAOYSA-N 375.380 4.087 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N[C@H]1CCCC[C@H]1C 4287801 JTDBKCACGGYRPG-IOASZLSFSA-N 392.956 4.311 0 40 GIAB CCCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1Br 4667255 CAFKYDNVTXGFIZ-UHFFFAOYSA-N 390.343 4.239 0 40 GIAB Cc1ccc(S(=O)(=O)CCOC(=O)c2sc3ccccc3c2Cl)cc1 4668962 WOIKZFYELOXVNW-UHFFFAOYSA-N 394.901 4.494 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]1C 4779050 CNIVVOBIMPWAMH-KYLNFAKYSA-N 383.410 4.203 0 40 GIAB Cc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3-c3ccccc32)cc1 5049534 YWCIZQDYPYCAPN-NRFANRHFSA-N 375.493 4.412 0 40 GIAB Cc1cc2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2c2ccccc12 5278247 UOTLAXUFALJKLA-LJQANCHMSA-N 376.485 4.113 0 40 GIAB CCCn1c(O)c(C(=O)Nc2cc(Cl)ccc2OC)c(=O)c2ccccc21 5408334 ZDLYAFGKSWGIRI-UHFFFAOYSA-N 386.835 4.031 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 6052551 CXYPXBHQZYSNIN-FQEVSTJZSA-N 391.402 4.352 0 40 GIAB Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Br)cc1Cl 6315337 OBRUILWTKYKZHP-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(Cl)cc2Cl)c1 6429308 ADIMDEXTOZTBKW-VQHVLOKHSA-N 393.270 4.112 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccsc2)cc1 6679344 JRMNTEYAGGNEOF-YVEFUNNKSA-N 385.514 4.414 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)c1cc(-c2cc(Cl)ccc2O)[nH]n1 6804524 HBKSOOBIGZGLEY-UHFFFAOYSA-N 379.750 4.289 0 40 GIAB COc1ccc(OC)c(COC(=O)c2ccccc2C(=O)c2cccs2)c1 7535161 OREAECVGXOUACQ-UHFFFAOYSA-N 382.437 4.353 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)[C@@H]1COc2ccccc2O1 7793040 MMILXUMMYZKCBX-IBGZPJMESA-N 378.453 4.077 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 7801717 OCELAMMZKAFZQE-GFCCVEGCSA-N 384.863 4.088 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCCO4)cs2)cc1 7989145 YCZMAUBKHUMPEH-UHFFFAOYSA-N 396.468 4.161 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1 8074065 OKBFQTMWDOBOTQ-UHFFFAOYSA-N 377.469 4.263 0 40 GIAB O=c1cc(COc2cccc(C(F)(F)F)c2)nc2sc3c(n12)CCCC3 8603607 XEUAOFBHPZUMDB-UHFFFAOYSA-N 380.391 4.233 0 40 GIAB Cc1ccc(CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)o1 8776680 RTRIQYPPKLWDOZ-UHFFFAOYSA-N 398.532 4.085 0 40 GIAB O=C1CCc2cc(NS(=O)(=O)C3CCCCC3)ccc2N1Cc1ccccc1 8840669 IOCSPBJMDKCPIK-UHFFFAOYSA-N 398.528 4.240 0 40 GIAB Nc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)cnn1-c1ccccc1 8861954 CUAVWNSVHDUGBQ-UHFFFAOYSA-N 382.467 4.297 0 40 GIAB Cc1ccc([C@H]2c3c(oc4cc(C)ccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 8916570 AQWFLHLZKIQNON-UTKZUKDTSA-N 389.451 4.134 0 40 GIAB CCCn1c(NC(=O)CSc2ccc(NC(C)=O)cc2)nc2ccccc21 9219545 OCLRFAIVBCPOHD-UHFFFAOYSA-N 382.489 4.136 0 40 GIAB CCCn1/c(=N/C(=O)c2oc3ccccc3c2COCC)[nH]c2ccccc21 9592949 PTQPMUKSSQWKDC-UHFFFAOYSA-N 377.444 4.403 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCC(C)C)cc1Cl 10119174 AMVQQRASTYYTKC-UHFFFAOYSA-N 384.863 4.223 0 40 GIAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(C)(=O)=O)C[C@@H]1C 10153301 MMUMPUHFERDLDN-JXFKEZNVSA-N 386.517 4.119 0 40 GIAB O=C(CCc1nc2ccccc2s1)NCCc1ccc(Br)s1 10500287 OTTLTCDRVJJYGL-UHFFFAOYSA-N 395.347 4.412 0 40 GIAB C[C@@H](OC(=O)c1ccc(Br)o1)C(=O)C12CC3CC(CC(C3)C1)C2 10803372 VMMDNDWWDJRHOE-VALILCMLSA-N 381.266 4.373 0 40 GIAB COc1cccc(Cn2c3cc(C)sc3c3cnn(CC4CC4)c(=O)c32)c1 12113543 CIINLOKXPIHZIA-UHFFFAOYSA-N 379.485 4.188 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(N)n(Cc2ccc(Cl)cc2)c1C 12372593 JHHFFMIFRUYXSS-UHFFFAOYSA-N 392.883 4.361 0 40 GIAB Cc1cc(N2CCCC2)ccc1NS(=O)(=O)c1ccccc1Br 12630303 YWARFSRPFNBFEU-UHFFFAOYSA-N 395.322 4.159 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)cccc2c1=O 12740498 GJTBQDYNKOQTIJ-GASCZTMLSA-N 377.440 4.018 0 40 GIAB COc1cc(NC(=O)c2ccc(-c3ccccc3)nc2C)cc(OC)c1OC 12776858 HYCZSCHTRIFCFB-UHFFFAOYSA-N 378.428 4.335 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc2c(s1)C[C@@H](C)CC2 12884388 TUBVXJCBBMWEGA-SCLBCKFNSA-N 381.501 4.171 0 40 GIAB C[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCC[C@H]1C 12982682 SWPXVCDCIBEVTP-NAMILZJCSA-N 383.410 4.345 0 40 GIAB CCN(c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)S(C)(=O)=O 13680461 AOJQWYYDPIVRAK-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713339 UIPSGLMJDHHRCZ-SFHVURJKSA-N 394.924 4.140 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 14082229 FMNSHUIORSQQLG-UHFFFAOYSA-N 395.513 4.131 0 40 GIAB Cc1ccc(-n2nnnc2SCc2nc(-c3ccc(C)c(F)c3)no2)c(C)c1 14196681 CULKXOPWJIHIBI-UHFFFAOYSA-N 396.451 4.069 0 40 GIAB CCOc1ccc(Br)cc1C(=O)Nc1cc(OC)ccc1OC 14654502 YLIAJTSOBBIGHC-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1cccc(Br)c1 16971515 ARRJIHIYTOZZKU-UHFFFAOYSA-N 392.268 4.066 0 40 GIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 17026355 MBPJEGLTMKTNFG-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)s2)cc1 18117530 IIUUHPSLMRPJIL-OKILXGFUSA-N 390.578 4.441 0 40 GIAB C[C@H](C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1)n1ccnc1 19080733 FZQZXEIBAFWSFV-SNVBAGLBSA-N 381.288 4.437 0 40 GIAB Cc1cc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)CC2CCCC2)on1 19121777 OILGUDPXNYTWCI-SFHVURJKSA-N 397.523 4.140 0 40 GIAB CCCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)CC)C1 19503590 KHQNRKJIKVGHGG-VWLOTQADSA-N 392.543 4.359 0 40 GIAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)CCCn2nc(C)cc2C)n1 19574155 MJTWKGHLFGYYLN-QGZVFWFLSA-N 388.562 4.207 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1Sc1ccccc1 22881519 HCOFXDLEXJMBOW-HZPDHXFCSA-N 384.501 4.179 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 27698781 UQDCTYNDTMQNCR-UHFFFAOYSA-N 395.893 4.017 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2C(F)F)c1 31782001 UAALIVFVCKTJSD-UHFFFAOYSA-N 378.400 4.424 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2C)OCO4)c1OC 31860785 GWPIAAOPZQZVTR-ZGFCVWDJSA-N 397.471 4.015 0 40 GIAB O=C(CCn1ccc2cc(Br)ccc21)Nc1nnc(C2CC2)s1 36366464 HIUCYLWNVDESQI-UHFFFAOYSA-N 391.294 4.162 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1cccc(F)c1 36619687 WDOUNSZYMQYBCF-LBPRGKRZSA-N 390.299 4.176 0 40 GIAB Cc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1cccc(F)c1 38486826 YJAWECHIRSWDKQ-UHFFFAOYSA-N 380.404 4.234 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)c1cccc(NC(=O)c2cccnc2)c1 40086832 SGYPKQPYUBXFSL-OAHLLOKOSA-N 377.419 4.306 0 40 GIAB COc1cccc(C(=O)NCc2ccc(CN3C[C@H](C)C[C@@H](C)C3)cc2)c1OC 40121397 ZFXIYRVOKXWVAI-QZTJIDSGSA-N 396.531 4.112 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCCNS(=O)(=O)c2cccc(Cl)c2Cl)C1 40157100 QADIBGOPSADQQB-OKILXGFUSA-N 393.380 4.030 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(O)=Nc2nc3ccccc3n21 40287982 IHPSYDIJIRLMMX-CQSZACIVSA-N 390.321 4.106 0 40 GIAB COc1ccccc1[C@H](C)N(C)C(=O)Nc1ccc(F)c(N2CCCC2=O)c1 48233181 RYNRMIARCKHJGE-AWEZNQCLSA-N 385.439 4.186 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)c1nc(N2CCCC2)ncc1Cl 48236880 BSWZOGVNSIAUOG-INIZCTEOSA-N 390.940 4.453 0 40 GIAB CC(C)Sc1ccccc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 52754507 KWIBYBWJDVEPEY-CQSZACIVSA-N 377.531 4.082 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccncc2)ccc1OC(F)F 54702466 RZLNYRQMUTUUMN-IBGZPJMESA-N 397.381 4.463 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)cc1 57486593 FSUVFDFEYMLHFG-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C)c(-c2ccc(F)cc2)n1 57508654 LZWYNLVPACVGGU-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62129281 KKSJADVSCJTRAH-IBGZPJMESA-N 389.499 4.256 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Cc1csc(NC(=O)C(C)C)n1 71844239 SHCRRSADPOFQAM-OALUTQOASA-N 399.560 4.465 0 40 GIAB CCCCO[C@@H]1C[C@H](N(C)C(=O)c2ccc3c(c2)CCN3C(=O)CC)C1(C)C 72310273 WPHRZCMTNGXULX-VQTJNVASSA-N 386.536 4.042 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)O[C@H](C)Cc2ccncc2)c(Br)c1 72310817 BTUPIPHYUIDUHI-ZIAGYGMSSA-N 378.266 4.094 0 40 GIAB COc1cc(C(=O)NCc2ccc(F)cc2Cl)nc2c(C)cc(F)cc12 72329516 PCHJYUUYNJXCCU-UHFFFAOYSA-N 376.790 4.413 0 40 GIAB O=C(Cc1ccccn1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 72349483 PBIMKSBXGDWZEU-UHFFFAOYSA-N 389.474 4.155 0 40 GIAB Cc1cc(Nc2ncccn2)cc([C@@H]2CCCN(C(=O)CC3CCCC3)C2)n1 72374923 ABNZWVKQOAJMJI-GOSISDBHSA-N 379.508 4.210 0 40 GIAB Cc1ccc(S(=O)(=O)n2ccc(C(=O)c3cccc4ccccc34)c2)cc1 77319558 GIFKSZBCBSWUID-UHFFFAOYSA-N 375.449 4.418 0 40 GIAB in-vitro O=C1CCc2cc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3C(F)(F)F)c(F)cc2N1 97165450 MGZVDJMICPIBPO-CHWSQXEVSA-N 392.352 4.471 0 40 GIAB O=C(CCc1cccc(F)c1)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1 107365149 ZYUSPPWJCOHYAU-FYYLOGMGSA-N 380.507 4.271 0 40 GIAB Cc1ccccc1CS(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223910099 DMTLSKZTCCKZON-UHFFFAOYSA-N 379.894 4.109 0 40 GIAB S=C(Nc1ccc(N2CCN(c3ccccc3)CC2)nc1)NC1CCCCC1 224038784 GEQKYCHACQPTSR-UHFFFAOYSA-N 395.576 4.027 0 40 GIAB CCc1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 224880253 ABVAULSIUBBFSQ-UHFFFAOYSA-N 398.322 4.235 0 40 GIAB CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc2ccccc2c1 225057809 LLXLROKTTALZME-UHFFFAOYSA-N 383.469 4.150 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)O)C1 257205006 AXFFEUVMWXECED-QHCPKHFHSA-N 396.487 4.393 0 40 GIAB CN(C)c1nc([C@@H]2CCCCN2C(=O)c2cc(F)cc(F)c2)cn2cccc12 257225801 FHWJGCUUSIRHAS-SFHVURJKSA-N 384.430 4.046 0 40 GIAB c1csc(-c2ccc3nc([C@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306132827 LTGXGRHPMUYJCO-SFHVURJKSA-N 375.501 4.232 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Br)c(C)c1 408622939 QHFMRIZATHFNEP-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@H]2C1 408684322 OVLSFNLUPFXUTB-PMACEKPBSA-N 388.467 4.401 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 409380341 DITLCMVZMSOKSG-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(N[C@H](c1ccccc1)C(F)F)N1CCN(c2cccc3[nH]ccc23)CC1 529111656 ZNPISSKDQOKICX-LJQANCHMSA-N 384.430 4.006 0 40 GIAB COc1ccc(CNC(=O)N[C@H](C)Cc2csc3ccccc23)cc1OC 575620567 KXDAUBUXMQUVLI-CQSZACIVSA-N 384.501 4.349 0 40 GIAB CC(C)c1nc(C2CCN(C(=O)[C@H]3CCOc4ccc(Cl)cc43)CC2)no1 585085874 KHLJELCQFIJDGP-HNNXBMFYSA-N 389.883 4.119 0 40 GIAB Clc1ccc2ncc(-c3cccc(C[C@@H]4CCC5(CCNCC5)CO4)n3)n2c1 585263266 UBYCUPIJVSXVOU-SFHVURJKSA-N 396.922 4.141 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1=NO[C@@]2(CCCN(CCc3ccccc3)C2)C1 1201598427 OGQIYGJMADOWEW-QFIPXVFZSA-N 397.906 4.132 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c(OC)c1 756748 VILMASIZZRINDM-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 777861 YMZFIVUOLLUHHE-LQDNNDEMSA-N 383.422 4.396 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 828867 SJPAWTSIWCIOJC-UHFFFAOYSA-N 388.379 4.239 0 40 GIAB biogenic CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccccc3Cl)cc2oc1=O 941567 FAIGMIGRXFUYHS-UHFFFAOYSA-N 399.830 4.051 0 40 GIAB COc1ccc(S(=O)(=O)N2c3ccccc3OC[C@H]2c2ccccc2)cc1 1392384 RCNNXXRUYIDGGD-FQEVSTJZSA-N 381.453 4.024 0 40 GIAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc2ccc(Cl)cc2s1 2665016 BGMQQAKEHNQDLL-VIFPVBQESA-N 394.283 4.360 0 40 GIAB COc1ccc(C)cc1NC(=O)COC(=O)CCCc1nc2ccccc2s1 3318625 QTNVOCQOQJMCOH-UHFFFAOYSA-N 398.484 4.118 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccccc1 3477362 NPMRQWPVLQQFNA-CQSZACIVSA-N 384.530 4.120 0 40 GIAB O=C1OCC[C@@H]1Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 3481217 WWZUMQNWILLRTK-INIZCTEOSA-N 385.876 4.054 0 40 GIAB O=C(NCCNc1ncnc2scc(-c3ccccc3)c12)c1cccs1 4299588 SOSUOJHYBHRIDH-UHFFFAOYSA-N 380.498 4.262 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1cccs1 4890018 XYOXKSKQIYCXFY-ZDUSSCGKSA-N 384.530 4.176 0 40 GIAB O=C(NC1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 5000675 FBEFRRGYIVZPMB-NRFANRHFSA-N 384.501 4.116 0 40 GIAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc12 5182717 SSMMMCZAVOFYOY-UHFFFAOYSA-N 389.883 4.360 0 40 GIAB O=C(Nc1ccc(F)cc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 5237468 QZAICJVWTBLGGO-UHFFFAOYSA-N 385.398 4.495 0 40 GIAB Cc1ccc(-c2onc(C(=O)c3ccco3)c2S(=O)(=O)c2ccccc2)cc1 5617898 RIHAIHGIRNFECS-UHFFFAOYSA-N 393.420 4.307 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C/c3ccc(O)c(OCC)c3)C2=O)cc1 5967548 ZOSLDNIESADKSQ-LDADJPATSA-N 385.441 4.431 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3c(F)cccc3F)n2)c(OC)c1 6441395 GWZOYYHCMONYNY-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB Cc1nc(N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1 6925391 FXQHDALZUNSVMB-QGZVFWFLSA-N 386.411 4.274 0 40 GIAB O=C1CCCC[C@@H]1Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 6994567 QSDVWQNHXAAWEE-INIZCTEOSA-N 376.913 4.125 0 40 GIAB COc1ccc2c(CC(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)coc2c1 7736133 MVOVEDLHDXWWCK-UHFFFAOYSA-N 398.802 4.431 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)OCCCO4)s2)cc1 7777939 GVAIWHLRGYLYIF-UHFFFAOYSA-N 380.469 4.456 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 7882245 OVIZJJZMCHXBGX-LLVKDONJSA-N 382.769 4.350 0 40 GIAB CN(CC(=O)NCc1ccco1)C(=O)c1ccc(-c2ccc(Cl)cc2)s1 8072186 FVOGGXMNMRNXKA-UHFFFAOYSA-N 388.876 4.050 0 40 GIAB COc1cc(C)c(NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1OC 8190615 FNTHAYCAMNPJCC-VOTSOKGWSA-N 391.851 4.335 0 40 GIAB Cc1ccc2nc(-c3ccc(SCC(=O)Nc4nc(C)cs4)nc3)[nH]c2c1 8690210 VCCOMOCJKDPJCU-UHFFFAOYSA-N 395.513 4.429 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OCc2nnnn2-c2ccccc2)cc1 8704700 KRXCHLXRVYDLDC-UHFFFAOYSA-N 390.830 4.126 0 40 GIAB COc1ccc(CNC(=O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1 8706519 DXOXREXXBSHAPM-UHFFFAOYSA-N 393.512 4.302 0 40 GIAB O=C(NCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1 9184262 SMANEPLXJJALGB-UHFFFAOYSA-N 399.450 4.045 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C)nc2c(oc3ccccc32)c1=O 9752122 CBEDEGFMWQIQKW-UHFFFAOYSA-N 393.468 4.202 0 40 GIAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)C 11566007 MSICSYARPOYPJU-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(OC)cc1 12482370 YRUIWPSPRFKEBP-UHFFFAOYSA-N 381.259 4.103 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 12523161 YPVFSOFDJAXYDX-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cc(=O)[nH]c2ccccc12 12921262 AQNQDSLTOQIFAY-HXUWFJFHSA-N 378.428 4.248 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)cc1C 13022418 DKEMSPABLSXKQF-SFHVURJKSA-N 393.487 4.068 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN4CC=CCC(C)(C)C4)n3)cc2)n1 13265267 OEUUBSDDGFSRGK-UHFFFAOYSA-N 375.476 4.290 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13684429 GUTRRKSLQLPUGH-UHFFFAOYSA-N 388.467 4.197 0 40 GIAB Cc1cc2oc(=O)cc(CN(C)CCOc3ccccc3F)c2cc1Cl 15046094 RDELFAATDBTJDM-UHFFFAOYSA-N 375.827 4.405 0 40 GIAB Cc1ccc(OCc2nc3ccccc3n2C[C@@H](O)COc2ccccc2)cc1 15860762 CNUHIZDABRXCGH-LJQANCHMSA-N 388.467 4.364 0 40 GIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(NC(=O)c2ccco2)cc1 16104287 FRLIQXXDBLMSSF-UHFFFAOYSA-N 386.310 4.106 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc(F)cc1 16976926 SREGGDHHBKJZET-UHFFFAOYSA-N 384.436 4.498 0 40 GIAB Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)c3cc(F)ccc3F)CC2)on1 19122991 KYTJEZUTDKOFSO-UHFFFAOYSA-N 398.413 4.046 0 40 GIAB CCOc1cc2c(cc1CN1C[C@@H]3[C@@H](CC[C@@]3(O)c3ncccc3C)C1)CCC2 19532395 BXTQNWQCHYKHEK-HOKHCIIBSA-N 392.543 4.007 0 40 GIAB CCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19706508 ZLAKGYNESPKOFQ-UHFFFAOYSA-N 397.548 4.167 0 40 GIAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCc3ccccc3C2)cc1 20120925 RFHJPWJXTJBWQI-QHCPKHFHSA-N 399.473 4.008 0 40 GIAB Cc1ccc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)c(C)c1 20767916 POJUENOQOPAIAT-UHFFFAOYSA-N 393.443 4.431 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(F)cccc3s2)cc1 21685452 WOLVECKUPLPJLJ-UHFFFAOYSA-N 396.447 4.119 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1cccc(F)c1 22907753 OZPFXVAYVSBTTD-FQEVSTJZSA-N 380.488 4.417 0 40 GIAB O=C(NCCc1cccs1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23483863 IHOFNGAXJVLCJD-GOSISDBHSA-N 392.524 4.112 0 40 GIAB Cc1ccc2nc(C)c(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2c1 24978449 RFVJRLBLYDMICS-UHFFFAOYSA-N 375.380 4.021 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)o1 26407201 GUSVSMZQQIPCMM-UHFFFAOYSA-N 380.469 4.409 0 40 GIAB CCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)c1 27662009 XBQQLSRGHYZWAZ-UHFFFAOYSA-N 392.455 4.345 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc12 28251917 KCOPOXIUENAZHR-IAGOWNOFSA-N 391.533 4.207 0 40 GIAB O=C(Nc1ccc2c([C@@H](C(=O)O)N3CCCCC3)c[nH]c2c1)c1ccccc1 32087581 ABRZBABATQLLDK-FQEVSTJZSA-N 377.444 4.032 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1 32722623 UUHDXMURYQRMLH-UHFFFAOYSA-N 376.859 4.038 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(Cl)cc2)cc(OC)c1O 36358169 ZHYYDEKDIPMSKG-AWEZNQCLSA-N 399.834 4.372 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 36377955 DGABKXLVXPYZII-WWWCWZJUSA-N 392.580 4.478 0 40 GIAB O=C([C@@H]1CCCCN1C(=O)c1cccs1)N1CCC(Cc2ccccc2)CC1 36396703 WMBCIVRXKAJGIY-FQEVSTJZSA-N 396.556 4.224 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1 39761029 OQKQVRRHWKYWFO-UHFFFAOYSA-N 398.422 4.170 0 40 GIAB Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCCCC2)n1 39960779 GRSHYFFVINLNHN-SXLOBPIMSA-N 380.536 4.145 0 40 GIAB biogenic,in-vitro O=C(Nc1ccc2cc[nH]c2c1)c1cc(=O)c(OCc2ccccc2F)co1 40287028 IKEUGZSYIJITED-UHFFFAOYSA-N 378.359 4.092 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N[C@H]2CCCC[C@H]2C)C[C@@H]2CCCC[C@@H]21 58788499 PFEAOGPSDOLYCY-DIZVHYTASA-N 398.547 4.163 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2nccc3ccccc23)ccc1Br 64875236 SSGRHWMPSAYFMZ-UHFFFAOYSA-N 399.244 4.101 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 71844424 LFUCUSJMOHDMJU-FCHUYYIVSA-N 378.516 4.218 0 40 GIAB C[C@@H]1CN([C@@H](CNCc2cc(F)ccc2F)c2c(F)cccc2Cl)CCO1 84715124 MPEJUPZVDJQQPK-YJYMSZOUSA-N 398.856 4.309 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(Cl)c(Cl)cn3)no2)c1 95962664 IYNDRLLLLZZYQL-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc2C(=O)N2CCCC[C@H]21 97944099 YAFVXVPOOYECAI-NRFANRHFSA-N 377.488 4.348 0 40 GIAB C[C@H]1CC[C@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 100838883 VSUVSGHYAZPWNA-LVNJIZSUSA-N 391.467 4.262 0 40 GIAB OCCOc1ccc(NCc2ncc(-c3ccc(F)cc3)o2)c(C(F)(F)F)c1 109146635 CZHJMNANYVEVBV-UHFFFAOYSA-N 396.340 4.483 0 40 GIAB C[C@](O)(CNC(=O)CSc1ccc(F)cc1)c1cc2ccccc2s1 217503827 RNWNIYFCXCPCRP-IBGZPJMESA-N 375.490 4.156 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCCN2CCCc3ccccc32)c1 219305083 BVKBZTRGBLEYRS-FQEVSTJZSA-N 380.532 4.338 0 40 GIAB COc1ccc(CNC(=O)CCc2cccc3ccccc23)c(OC)c1OC 222671176 UTTIRIIBZGXQGE-UHFFFAOYSA-N 379.456 4.115 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 223083942 POVLHBAWNRSZFJ-MRXNPFEDSA-N 394.515 4.500 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccc(F)cc2)CC1 223794115 PCSLMQZBPPFXRR-UHFFFAOYSA-N 398.522 4.356 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCCC2)cc1 224219310 QSQZOSSFAHOQNE-HKWRFOASSA-N 398.528 4.367 0 40 GIAB CC[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224312055 YICIEOMGIJHVNT-GOSISDBHSA-N 396.597 4.179 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224631200 VJIIJJXFAUVRFE-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB CCOc1cccc(N(CC)S(=O)(=O)c2ccc(Br)cc2)c1 224738429 IHBIWKPUGGYBLS-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224741829 WPOKAIJVTSQXGZ-SFHVURJKSA-N 384.545 4.031 0 40 GIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C 225013420 OFAORFPIBRKHKI-NHCUHLMSSA-N 398.576 4.061 0 40 GIAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1 225594672 BQMPVJFUGXWTTB-GJZGRUSLSA-N 397.357 4.155 0 40 GIAB O=C(CCc1ccc(Cl)c(F)c1)N[C@H](c1cccnc1)C1CCOCC1 225619822 PQHPGJZGFPFVTE-FQEVSTJZSA-N 376.859 4.091 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)CCC[C@@H](C)C1 225714846 NOOYQPZFNVJIFF-AUSIDOKSSA-N 388.552 4.475 0 40 GIAB COCCOc1ncc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1C 225867875 RYBVJRDDDXOHLB-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CCN(CC)c1ccc(N)cc1C(=O)Nc1c(F)cc(F)cc1Br 226324651 FOZOIGHKONUTBV-UHFFFAOYSA-N 398.251 4.408 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 253609832 RUDATBOHQWOJDD-IVZKNIQKSA-N 392.580 4.478 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cccc(O)c4OC(C)(C)[C@@H]3C[C@@H]2C1 257255623 KIFMRSIOQSWWHP-UWIFEVILSA-N 389.492 4.266 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1cccnc1 260766302 JOLBTLIYHUYHCJ-IPHXSNPTSA-N 389.528 4.473 0 40 GIAB CCCNC(=O)c1cc(S(=O)(=O)Nc2c(CC)cccc2CC)ccc1C 408611515 XHRRBDQDSZMTEQ-UHFFFAOYSA-N 388.533 4.060 0 40 GIAB COc1cc([C@@H]2NC(SC)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408988452 IACXFWUFAWRBLJ-IBGZPJMESA-N 381.501 4.280 0 40 GIAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 409070819 PAQCFSCDRFOFTO-OVCLIPMQSA-N 395.217 4.234 0 40 GIAB Cc1c(NC(=O)N[C@H](C)[C@@H](C)c2ccccc2)nnn1Cc1ccccc1F 516196210 RAPIEECEOZQINQ-HUUCEWRRSA-N 381.455 4.088 0 40 GIAB Cc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1cccs1 575612866 NXCAJLXHMRUJEL-UHFFFAOYSA-N 385.558 4.278 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCn1cc(-c2ccco2)cn1 575615618 RLZCTTKTJJHBDY-GFCCVEGCSA-N 394.258 4.034 0 40 GIAB CC(C)c1nc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)cs1 588033389 YWKXZINLCGIRKP-UHFFFAOYSA-N 378.925 4.398 0 40 GIAB CCN(Cc1ncccc1C)[C@@H]1CCOC2(CCN(c3ccccc3)CC2)C1 643912842 LSKLXNXPSZHBSB-JOCHJYFZSA-N 379.548 4.430 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1cc(-c2ccco2)on1 675008291 PATJIZIKFOKLHK-CYBMUJFWSA-N 386.454 4.188 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cc1 1615123452 RTFRVVOKIOJHSW-SFTDATJTSA-N 382.479 4.496 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3F)o2)[nH]n1 2037724448 VSCIBPNZJXSUHZ-SFHVURJKSA-N 396.466 4.402 0 40 GIAB Cc1sc(NC(=O)c2cc3ccccc3c(=O)o2)c(C(=O)OC(C)C)c1C 689259 HISHGPWDRPAPKK-UHFFFAOYSA-N 385.441 4.289 0 40 GIAB COc1cc2cc(C)c(SCC(=O)N(C(C)C)C(C)C)nc2cc1OC 928274 FFIYLXINPJRSHD-UHFFFAOYSA-N 376.522 4.298 0 40 GIAB Cc1nc(-c2ccc3c(c2O)OCO3)c(-c2csc(C)n2)c(C(F)(F)F)n1 1084305 RQBXINRBXGCSLS-UHFFFAOYSA-N 395.362 4.337 0 40 GIAB CCc1ccccc1NC(=O)[C@H]1CCCN1C(=O)Nc1cccc(C(C)=O)c1 1343600 FPUHEIUXYVZBHJ-HXUWFJFHSA-N 379.460 4.087 0 40 GIAB COC(=O)c1cc(NC(=O)CC(c2ccccc2)c2ccccc2)ccc1O 2073492 HRULMRQMKSRQOG-UHFFFAOYSA-N 375.424 4.340 0 40 GIAB O=C1N(CCCc2ccccc2)c2ccccc2[C@@]1(O)c1c[nH]c2ccccc12 2362680 IWNFAZVWBUQJPN-RUZDIDTESA-N 382.463 4.383 0 40 GIAB O=C1CCCC[C@@H]1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2623260 FAFSEWMJEDCFQN-IBGZPJMESA-N 393.468 4.267 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(Br)cc2)cc1 2630671 QTDUCAYKDLXSGF-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB COCC(O)(c1ccc(Br)cc1)c1ccc(Br)cc1 3188460 XIIHNMCIMWEBSS-UHFFFAOYSA-N 386.083 4.094 0 40 GIAB Cc1cc(NC(=S)NCCc2ccccc2)ccc1I 3231686 HUAGZYHYLDCXGR-UHFFFAOYSA-N 396.297 4.129 0 40 GIAB CCOC(=O)c1sc2nc(CSc3ccc(Cl)cc3)[nH]c(=O)c2c1C 3283531 WCXJWSXMNDJIJG-UHFFFAOYSA-N 394.905 4.415 0 40 GIAB CC(C)CCn1nc(C(=O)N[C@H]2CCCc3ccccc32)c2ccccc2c1=O 3297588 PURSGWIKWLUNST-NRFANRHFSA-N 389.499 4.250 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cccnc1Cl 3379962 HCZMTYAIRPZLSG-UHFFFAOYSA-N 382.803 4.323 0 40 GIAB O=C(COc1ccc(Br)cc1F)Nc1ccc(F)c(F)c1F 3404389 UZJFHBBXZYYDKF-UHFFFAOYSA-N 378.119 4.023 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(Br)ccc1Cl)c1ccccc1 3422572 QWNRXRGBTYLNIS-INIZCTEOSA-N 381.701 4.135 0 40 GIAB Cc1ccc(C(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc1 4374744 YRLWBSWZPIDOIY-UHFFFAOYSA-N 376.485 4.047 0 40 GIAB CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3OC)=NN12 5093603 HATSPIFVBIEQDP-FQEVSTJZSA-N 377.488 4.051 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 5094298 XOTFPOHBDJITCV-AWEZNQCLSA-N 378.900 4.309 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(N2CCCCC2)cc1 5198863 KUGXXGWTEJJOAI-UHFFFAOYSA-N 385.467 4.429 0 40 GIAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)c1 5241445 LROBNPORVDSIMC-UHFFFAOYSA-N 394.905 4.304 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 6234190 AGDMFBGVMYMIER-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc1 6628278 UGMLXHGBFQMISX-KRWDZBQOSA-N 378.394 4.407 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccccc1C(=O)c1ccccc1 7256622 MRMBXHIKYFZORU-UHFFFAOYSA-N 383.451 4.087 0 40 GIAB COc1ccc(CCNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1OC 8225594 KEOSPQGFDRNQCY-UHFFFAOYSA-N 384.457 4.211 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)o1 8319965 VELAOKXIHXKESO-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB Cc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cccc2ccccc12 8415909 NVVSRLBMQKGUCR-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1ccccc1Sc1ccccc1 8477494 UUTNXAZVUOXSDE-JXAWBTAJSA-N 392.480 4.242 0 40 GIAB O=S(=O)(c1cc(F)ccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1 8500559 BJZUFWAYAIAECF-LBPRGKRZSA-N 394.468 4.143 0 40 GIAB COc1ccc2c(CC(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)coc2c1 8725292 NWQWYQPGACNOTB-HNNXBMFYSA-N 375.428 4.047 0 40 GIAB COc1cc(C=O)ccc1OCCCSc1nnc(-c2ccc(C)cc2)n1C 8731739 WSDFBWIOULJSNH-UHFFFAOYSA-N 397.500 4.173 0 40 GIAB CC1(C)COc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2NC1=O 8959855 NSWWPOMYNNJLRF-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCc1cccs1)c1ccccc1 9071752 WYVOODOCDRSQBY-OAHLLOKOSA-N 397.525 4.193 0 40 GIAB CCCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccc1OC 9462905 XRILMEPSVMPOMG-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB CCc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10370129 ONKXNZVPVUSNCB-CQSZACIVSA-N 394.924 4.004 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)c3n[nH]c4ccccc34)n2)cc1 10556162 FIDBFNKYRRIVFJ-UHFFFAOYSA-N 378.457 4.128 0 40 GIAB CSc1ccccc1NC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1 11856839 XZNKUSQSPHVTQL-UHFFFAOYSA-N 385.416 4.332 0 40 GIAB Cc1nc2c(c(S[C@H](C)C(=O)Nc3ccc(Br)cc3)n1)CCC2 12016775 WLFKLTSMPIYNJS-SNVBAGLBSA-N 392.322 4.156 0 40 GIAB Cc1ccc(C)c(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)c1 12539282 SPWSXHFRYVCDAA-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 12569170 NPBVFJCNJHMCIX-RBISFHTESA-N 393.508 4.342 0 40 GIAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccccc3F)c12 12765300 GTTLLISJFFWPSY-UHFFFAOYSA-N 379.366 4.406 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccccc1 12946903 CYCVBXGAWGHDBC-UHFFFAOYSA-N 396.434 4.036 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NCc1ccco1 13945769 MDDALBDFXJJUHI-QHCPKHFHSA-N 399.450 4.013 0 40 GIAB Cc1cc(C)n(CCCNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1 14111646 HFIDLXXKHDKGQL-UHFFFAOYSA-N 390.846 4.076 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14397611 JZAURQHMAYAZNA-UHFFFAOYSA-N 379.504 4.458 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2oc3c(Cl)cccc3c2C)cc1 15317272 JKFGZRBFBMEVTQ-UHFFFAOYSA-N 386.835 4.114 0 40 GIAB CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1cccc(Br)c1 15838875 QOKGRSXXVVNLEA-UHFFFAOYSA-N 399.288 4.341 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 16028765 VBXGTEHDJLEFNM-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](C)Sc1nc2ncc(Cl)cc2[nH]1 16989010 FKTMTKVIHGELDH-SNVBAGLBSA-N 376.869 4.048 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)CC(C)C)C1 19235467 FTLOOMASYMPCHI-VWLOTQADSA-N 392.543 4.215 0 40 GIAB CC(C)CC(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3s2)c1 20157781 BFNWXPSSBCQUPG-UHFFFAOYSA-N 384.457 4.411 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cccc(OC)c4)cc3)nn12 20609770 TVLKCTBPZSZJMM-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB COc1cc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc2cc1OC 21559197 ZDAGCPWBNJMKAF-UHFFFAOYSA-N 398.362 4.464 0 40 GIAB Cc1ccc(-c2csc3ncn(Cc4nnsc4Cl)c(=O)c23)cc1C 25713716 FHQPPSUHNOFGSE-UHFFFAOYSA-N 388.905 4.295 0 40 GIAB CCCc1noc([C@@H](C)Sc2nc3cc(C(=O)OCC)ccc3n2CC)n1 27775486 OMSMUUJTXQGTJS-GFCCVEGCSA-N 388.493 4.422 0 40 GIAB Cc1cc([C@H]2CCCN2CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1 27880890 FYDAYVXIPXDSSD-OAHLLOKOSA-N 387.789 4.431 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc3c(c2)CCC3)o1 27983344 YMMZUSBSODMHEQ-UHFFFAOYSA-N 391.423 4.006 0 40 GIAB Cc1nc(C2(NC(=O)COc3ccccc3-c3ccccc3)CCCCC2)no1 29058062 NMVCIBMMVNIKTM-UHFFFAOYSA-N 391.471 4.400 0 40 GIAB COc1cc(C(=O)N2CCC[C@H]2c2ccncc2)ccc1OCc1cscn1 29789994 XJDFCNHICXFWIY-SFHVURJKSA-N 395.484 4.103 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)C1CCN(C(=O)C2CC2)CC1 30317033 HKQKDZPVAQMQPW-LBPRGKRZSA-N 383.319 4.161 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCc3ccccc32)c1 31532569 OSQMHYIJGGDFOA-UHFFFAOYSA-N 392.480 4.037 0 40 GIAB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NCc1ccc(N2CCCC2)nc1 32637786 FRYUWBBMHMYMQS-ZDUSSCGKSA-N 394.302 4.072 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1nn(-c2ccccc2)c2c1CCC2 32869198 WVNRPDRVCLLWDU-UHFFFAOYSA-N 388.496 4.243 0 40 GIAB Cc1noc(-c2cccc(OCC(=O)Nc3ccccc3C(F)(F)F)c2)n1 33012445 YCYAIJOXEOSPOG-UHFFFAOYSA-N 377.322 4.081 0 40 GIAB Fc1ccc(-c2cc3c(N4CCN(c5ccccc5F)CC4)nccn3n2)cc1 33266302 ITBUHICXZHEYLV-UHFFFAOYSA-N 391.425 4.001 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2noc(-c3cccs3)n2)CC1 33325228 IUJZTMOCZDNWNG-UHFFFAOYSA-N 383.473 4.102 0 40 GIAB Cc1c(-c2cnn(C)c2C)nn(-c2cccc(Cl)c2)c1-c1cnn(C)c1C 36611563 PXQFSNQKEFSCRF-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB Cc1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c2c(C)nn(C)c2n1 40040426 KTYVTJWFEIKYGF-UHFFFAOYSA-N 395.463 4.024 0 40 GIAB Cc1csc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1 40073430 SYQJGPJEGDRTTI-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(OCc3cccnc3)cc2)cc1 45744538 QHNVUVGKRRPIMQ-KRWDZBQOSA-N 382.485 4.009 0 40 GIAB C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1cn2ccsc2n1 46800786 GAHBWKYVLHQONJ-MRXNPFEDSA-N 375.497 4.353 0 40 GIAB CCOc1cc(C(=O)Nc2nc(CC)c(C)s2)cc(OCC)c1OCC 48354660 DJHDPPUPRXKKJY-UHFFFAOYSA-N 378.494 4.462 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccc(Oc2ccncc2)cc1 50489105 QBJPLTZPCJOZMH-QGZVFWFLSA-N 387.439 4.404 0 40 GIAB O=C(N[C@@H]1CCc2ccccc21)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 58168029 XSBXZBORHPOUBY-TZIWHRDSSA-N 388.433 4.245 0 40 GIAB CN(Cc1ccc(Br)s1)CN1C[C@@H](c2cccc(F)c2)CC1=O 58177863 UUKVRSQRAODERH-ZDUSSCGKSA-N 397.313 4.055 0 40 GIAB Cc1nc(-c2cccc(NC(=O)NCc3sccc3Br)c2)no1 58645087 PVEWYKYNVMFDFB-UHFFFAOYSA-N 393.266 4.191 0 40 GIAB Cc1ccc(-c2ncc(C(=O)NCCCNC(=O)c3cccs3)s2)c(C)c1 60305793 MOFSTGCPMUSGQW-UHFFFAOYSA-N 399.541 4.038 0 40 GIAB Cc1ccc(SCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 61239938 JJNBJFDZHKDFLF-UHFFFAOYSA-N 391.496 4.051 0 40 GIAB Cc1cccc(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c1C 67285237 YCENSCRTRHLYDS-UHFFFAOYSA-N 389.528 4.401 0 40 GIAB CC(C)NC(=O)c1ccc(NC(=O)c2cccnc2Oc2ccccc2)cc1 69455252 ZNFFYXHMLGSELV-UHFFFAOYSA-N 375.428 4.264 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)CN2CCC[C@@H]2c2nc3ccccc3n2C)cc1C 72314360 WEOLPFANNLLOBN-XMSQKQJNSA-N 390.531 4.204 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccccc2Cl)on1 72395072 BRUPYOKZMXQWCA-DENIHFKCSA-N 397.906 4.291 0 40 GIAB Cc1csc(SCC2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)n1 90608097 QQACDIXKVHNDQB-OAHLLOKOSA-N 376.547 4.250 0 40 GIAB O=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)Nc1ccccc1Cl 96121523 AGIFIWDABXIVFO-UHFFFAOYSA-N 395.894 4.299 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(Cc2ccccc2F)CC1 96625969 SWIUULWQLJUBMJ-UHFFFAOYSA-N 381.495 4.277 0 40 GIAB C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(Cc2cccs2)CC1 96983480 CZGRUGKJPKNWPS-AWEZNQCLSA-N 376.476 4.372 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1ccc(Cl)cc1 98211341 KGIXKTYWLFYKBB-UHFFFAOYSA-N 378.819 4.497 0 40 GIAB CCSc1nc2cc(OC)c(OC)cc2c(=N)n1Cc1ccccc1Cl 100330261 UCCODPKHNUMBLD-UHFFFAOYSA-N 389.908 4.347 0 40 GIAB CC(=O)N(C)Cc1cc([C@H]2CC[C@H](CN(C)Cc3ccccc3C)CC2)nn1C 100687636 ZWEWPBSHOIXPHN-OYRHEFFESA-N 396.579 4.113 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 165719849 OREIVPDMMNMAJN-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223368024 FAIWMYANMGKLOD-DENIHFKCSA-N 380.532 4.260 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)c1 223949500 SPVHLJXDYNKTGQ-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224121568 YPDSWWYPFRXCIK-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224741786 WPOKAIJVTSQXGZ-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225038229 PVFCBHARKZKSCI-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225091245 DHYHQRUWHFKYOL-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB Cc1ccc2c(c1)CCCN2C(=O)c1cnc(OC2CCOCC2)c(Cl)c1 238933492 VHCFNJJBCJEYPM-UHFFFAOYSA-N 386.879 4.194 0 40 GIAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccco1 409188747 GBGMYEFNVPDXNO-VBKFSLOCSA-N 393.782 4.497 0 40 GIAB O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCSCC2)CC1 575617048 WBLXTJUXXIEUPG-UHFFFAOYSA-N 386.586 4.459 0 40 GIAB CC1=C(c2ccco2)CN(Cc2csc(CNC(=O)c3ccccc3)n2)CC1 585080257 VNZYNHFXPBCDMQ-UHFFFAOYSA-N 393.512 4.346 0 40 GIAB Cc1cnc(Nc2ccnc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)s1 2037834917 HVXSQVWKCLMBQC-AWEZNQCLSA-N 389.525 4.175 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)c1 677246 YCXIDZTYDSHTER-UHFFFAOYSA-N 395.528 4.184 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(CNc2ccc(F)cc2)o1 917172 ZCLGRMDCEKGNIE-ZDUSSCGKSA-N 386.452 4.249 0 40 GIAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919485 CIKINHUFTACVTF-SWLSCSKDSA-N 392.337 4.094 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 994758 AWMUPDPFDIRGCS-CXUHLZMHSA-N 392.480 4.448 0 40 GIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)C2CC2)cc1 1341595 BHDPDLXCVMKBPY-NRFANRHFSA-N 380.488 4.383 0 40 GIAB Cc1cnn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c1 2731558 DOJPUXARTUYGOR-ZDUSSCGKSA-N 399.911 4.294 0 40 GIAB CCn1ncc(-c2ccnc(SCC(=O)Nc3cccc(C)c3C)n2)c1C 2809561 YOSKCSWRPFTRNH-UHFFFAOYSA-N 381.505 4.016 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)N3CCCc4ccccc43)n2)cc1 3007357 FAGVNWVYZNPBEE-UHFFFAOYSA-N 397.525 4.285 0 40 GIAB CCCCNC(=O)c1cc2cc(Br)cc(Br)c2o1 3179296 ZXUOOXYRACBSTM-UHFFFAOYSA-N 375.060 4.488 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 3231460 XAFOCTAPZBTKDS-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 3274900 NRIZJHRWCXJMCD-KRWDZBQOSA-N 399.446 4.052 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1 3314027 BRBCKEBTYIOLCX-MDZDMXLPSA-N 393.439 4.194 0 40 GIAB COc1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)n2C)c1 3391554 KEOIYONMZQGHRO-UHFFFAOYSA-N 375.881 4.315 0 40 GIAB CCN(CC)CCNc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCCC2 4980722 GWINIZPUZQRYKW-UHFFFAOYSA-N 381.499 4.168 0 40 GIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2ccccc2c1Cl 5263082 YQEQLTKCXMDHBS-UHFFFAOYSA-N 383.860 4.063 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 6594190 MZNVSXLTJHAJGB-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB Cc1cc(-c2csc(NC(=O)CCc3nc4ccccc4o3)n2)c(C)n1C 6879881 JVJXLJIROCIINW-UHFFFAOYSA-N 380.473 4.478 0 40 GIAB O=C(CCCc1nc2ccccc2s1)OCc1nnc(-c2cccs2)o1 7007655 LRGDFJVAFALFPO-UHFFFAOYSA-N 385.470 4.474 0 40 GIAB CCn1nnc2cc(C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21 7309185 UOLBUVAJYAVQBX-UHFFFAOYSA-N 389.386 4.041 0 40 GIAB COc1ccc2oc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)c(C)c2c1 7686872 NPIBMGJNTGBDOB-KRWDZBQOSA-N 384.501 4.378 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(OC)c1O 7884722 RESXANDCMGOXEH-OAQYLSRUSA-N 394.402 4.320 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 7928374 RFPQBOMNXNQFCN-ZDUSSCGKSA-N 391.254 4.188 0 40 GIAB Clc1ccc(-c2noc(CCCSc3nnnn3-c3ccccc3)n2)cc1 7989278 AQHVUKZXJNRCBR-UHFFFAOYSA-N 398.879 4.091 0 40 GIAB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)S1 8277422 FJIBYCWRUJEBJT-OVCLIPMQSA-N 389.820 4.154 0 40 GIAB O=C(CSc1nc2ccccc2o1)N1CCc2cc(Br)ccc21 8391125 IVHJWSLOFSEUPP-UHFFFAOYSA-N 389.274 4.272 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 8766824 ZJMUICZDSVEFFX-MRXNPFEDSA-N 392.311 4.425 0 40 GIAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCc1ccc(F)cc1 9582487 QJQYAUOPJMANTL-UHFFFAOYSA-N 384.480 4.219 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NCc4ccccc4CN(C)C)cc3c2C1 9916959 BEOGDAAHWXTJFG-INIZCTEOSA-N 375.516 4.284 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)c3ccccc3)ccc2C)cc1 10112096 PYWFHZFSZZIFSY-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(C)no3)nc2c1 11027348 GKUOAINJACEWTR-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB O=C(C1CCCC1)N1CCC2(CC1)C[C@@]1(CO2)Nc2ccccc2-n2cccc21 12120930 OVQCIBIDRVCNQX-DEOSSOPVSA-N 391.515 4.070 0 40 GIAB CCn1cc(CC(=O)N[C@@H](C)c2nc(-c3ccccc3C)no2)c2ccccc21 12148616 VCRFQFSQCBCYJG-INIZCTEOSA-N 388.471 4.440 0 40 GIAB O=C(NCCCCOc1ccc(F)cc1)c1ccc(F)cc1Br 12392831 IJEYKWALOKZPLP-UHFFFAOYSA-N 384.220 4.316 0 40 GIAB C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)c(F)c1 12527657 YQRQPUFWHVRCGV-ZDUSSCGKSA-N 379.838 4.211 0 40 GIAB O=C(Nc1ccccc1I)c1cc(Cl)ccc1F 12739924 LVMHAOWZWNWGKG-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2c1 12865657 GEKRJIYVOFXSSX-IERDGZPVSA-N 391.467 4.250 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 13017739 QCBGGKFQAZQKFM-UHFFFAOYSA-N 382.441 4.015 0 40 GIAB COc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(C)C)cc1OC 13556205 HPPHHEZPFSLVKA-HNNXBMFYSA-N 381.476 4.201 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@@H]3C2=O)c1 13786747 ZBLYLOUOOPRVGQ-VABKMULXSA-N 398.462 4.355 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCCCSc1ccc(F)cc1 15497530 WEAWWNSLEHFOBP-UHFFFAOYSA-N 382.298 4.429 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2-c2ccccc2)cc1 15643651 WIBXQRMUOZRMNY-UHFFFAOYSA-N 379.481 4.465 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2nn(C)cc2-c2onc(C)c2C)cc1 19209653 KPBYEPHWBFGMDE-FQEVSTJZSA-N 392.503 4.297 0 40 GIAB CN(Cc1ccc(F)cc1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 19533499 DWRKCKWVFCTZTR-UHFFFAOYSA-N 379.460 4.423 0 40 GIAB Cc1nc2ccccn2c1CN1CCCC[C@@H]1c1nnc(-c2ccsc2)o1 19555002 TYZCIQKINSUXCF-MRXNPFEDSA-N 379.489 4.481 0 40 GIAB COc1ccccc1-c1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1cccnc1 19571568 RYNGMXFDWNQYJK-LAUBAEHRSA-N 397.482 4.062 0 40 GIAB Cc1cc(C)n([C@@H](C)CC(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)n1 19573154 IRZHSXUPNCUNRM-AWEZNQCLSA-N 382.489 4.148 0 40 GIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC(C)(C)CN3CCCCC3)c2)n1 19718329 XGXGRWAQLSMICW-UHFFFAOYSA-N 388.943 4.137 0 40 GIAB O=C(Nc1cccc(N2CCCCC2=O)c1)c1cc(F)ccc1Br 24942022 WAARENXOTHLICK-UHFFFAOYSA-N 391.240 4.357 0 40 GIAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCC[C@H]1c1ccccc1 25162842 MECVAWJEYNMDHA-QHCPKHFHSA-N 395.462 4.363 0 40 GIAB O=C(Nc1nc2c(s1)CCC2)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 25769237 OXVYXPPCWOIDFI-SFHVURJKSA-N 390.464 4.338 0 40 GIAB Cc1ccc(CSCCNC(=O)NCc2coc(-c3cccs3)n2)cc1 26256237 IFOZSOKVWQRHHM-UHFFFAOYSA-N 387.530 4.444 0 40 GIAB COc1ccc(-c2nc(Cn3cc(C(F)(F)F)ccc3=O)cs2)c(OC)c1 31836479 RBFHJMMSLOQXQF-UHFFFAOYSA-N 396.390 4.056 0 40 GIAB CCOc1cc2c(cc1NC(=O)CSCc1ccc(F)cc1)O[C@H](C)C2 32842457 BUBBTTBGEVULMH-CYBMUJFWSA-N 375.465 4.420 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)OC1(CCCCC1)O2 32854795 JKHZHWBBQMAKCQ-WEVVVXLNSA-N 379.412 4.499 0 40 GIAB COc1ccccc1-c1cc(COC(=O)c2cnc3c(cnn3C(C)C)c2)on1 32866043 FBUUGEHUIXSMHP-UHFFFAOYSA-N 392.415 4.033 0 40 GIAB Cc1ccccc1OCCCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 32906418 OYDSKCVANCYQCA-IBGZPJMESA-N 380.488 4.031 0 40 GIAB CN(C)c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)[nH]2)C(=O)O)o1 38276123 KIZXEFVZIOKIGU-LCYFTJDESA-N 390.852 4.002 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)[C@H](C)c3ccc(F)cc3)C2)cc1 40082208 NHDKGBUHEABLMC-YLJYHZDGSA-N 382.479 4.206 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)Nc2ccccc2-n2cccn2)cc1OC 48151669 SJONPRDERQHGCK-HNNXBMFYSA-N 380.448 4.162 0 40 GIAB CCOc1ccc2cc(C(=O)N(C)Cc3ccc(Br)o3)[nH]c2c1 52820079 RRUDTAWCUITSAV-UHFFFAOYSA-N 377.238 4.194 0 40 GIAB CCN1CCN([C@H](C)CNc2ncnc3scc(-c4ccc(C)cc4)c23)CC1 59389328 HJWAVNIRWJUQGG-QGZVFWFLSA-N 395.576 4.105 0 40 GIAB CC[C@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCCO2 64986955 NIRNETYMZVQCPR-INIZCTEOSA-N 390.277 4.492 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2nc(-c3cccs3)no2)c1 65778923 WXXXAFFFBWXJOD-AWEZNQCLSA-N 385.489 4.314 0 40 GIAB Nc1nc(CN2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)nc2ccccc12 66851176 YCXXQBZFTLUWSD-KRWDZBQOSA-N 389.286 4.092 0 40 GIAB Cc1cc(SCC(=O)NCCCc2ccccc2)nc(-c2cccc(F)c2)n1 67257436 DXMLHNBWPXXZOA-UHFFFAOYSA-N 395.503 4.432 0 40 GIAB c1ccc2c(c1)O[C@@H](c1ccncc1)N1N=C(c3ccc4c(c3)OCCO4)C[C@@H]21 67321548 KRURAQFPRFYHBD-CVDCTZTESA-N 385.423 4.095 0 40 GIAB O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)C1(c2cccs2)CCCC1 70640002 WLWFVVRLFTUUQF-OAHLLOKOSA-N 383.435 4.429 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1ccc(Cl)cc1Cl 71234059 LKINCFPIZYBJHY-UHFFFAOYSA-N 393.299 4.433 0 40 GIAB Cc1cc(Oc2ccccc2)nc([C@H]2CCCCN2C(=O)C2CCOCC2)n1 72384274 ADODXAPSAUWWLB-LJQANCHMSA-N 381.476 4.058 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@H](c3c(C)nn(C)c3C)C(F)(F)F)cs2)o1 78968521 JZYAEVYYRGDLIT-CQSZACIVSA-N 398.410 4.095 0 40 GIAB O=C(c1ccnc(Oc2ccccc2)c1)N1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 79049389 CEKNKAHLZKWCJE-VXKWHMMOSA-N 399.494 4.078 0 40 GIAB Cc1noc(C)c1COc1ccc([C@@H]2SCC(O)=Nc3[nH]nc(C)c32)cc1 79502282 KFNXSXKJOFILDB-SFHVURJKSA-N 384.461 4.326 0 40 GIAB CCC[C@@H]1CCc2nc(NC(=O)c3cccc(C[S@](C)=O)c3)sc2C1 84740808 YNRISUSPIVHBCO-YMXBGEKHSA-N 376.547 4.179 0 40 GIAB C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@H]1C2 85897801 AQTJNEHGKRUSLT-TYSWFARTSA-N 386.488 4.224 0 40 GIAB Cc1sc(NC(=O)c2ccc(S(C)(=O)=O)o2)nc1-c1ccc(Cl)cc1 95958928 MQKNFQHXMGHRBC-UHFFFAOYSA-N 396.877 4.021 0 40 GIAB C[C@H](NC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl)c1ccc(-n2ccnn2)cc1 95975205 MFODSSBBXYEKAU-RCBQFDQVSA-N 384.842 4.041 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@H]2c2ccc(O)cc2)C[C@H](c2cccs2)C1 102742390 XLBOTEOPWNUTTI-GTNSWQLSSA-N 380.429 4.466 0 40 GIAB Cc1cc(OCC(=O)NCCSc2ccccc2)ccc1Br 218821021 HIVQEMTWSHCMPB-UHFFFAOYSA-N 380.307 4.045 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccc(C)c(Cl)c3)cc2)n1 224190667 VIKAPGAHFDXANZ-UHFFFAOYSA-N 397.906 4.319 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 224526060 WPBMEGCJTAQNQZ-UHFFFAOYSA-N 380.532 4.046 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225038196 PVFCBHARKZKSCI-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NC(C)=O)cc1)CC2=O 225381177 RRVLFYDVSNMOPH-QGZVFWFLSA-N 390.439 4.171 0 40 GIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225442416 MXZOORDQWFKSMP-HSZRJFAPSA-N 394.559 4.304 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(OC(C)C)cc2)cc1OC 225628281 AZEMYXLLMCNQRU-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB CCOC(=O)c1cc(NC(=S)NC2(CCOC)CCCC2)ccc1Cl 225866325 OSFRWCHMZVGBIW-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1 225962356 USXOYNVIGKGECE-UXLLHSPISA-N 383.565 4.315 0 40 GIAB O=C(Nc1c(F)cccc1F)C1CCN(C(=O)c2ccccc2Cl)CC1 244263335 WNVVVSFJVCFWIT-UHFFFAOYSA-N 378.806 4.109 0 40 GIAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C3CCOCC3)[C@H]1CCCC(=O)N2 257207309 BHEMNIHOZYDIBZ-BJLQDIEVSA-N 396.453 4.059 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)NC3CCCCCC3)sc2n1 408618826 GZNPNFFMMFYYLN-UHFFFAOYSA-N 390.578 4.466 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1 408619397 BSDGHVLXBTYSPP-UHFFFAOYSA-N 385.313 4.071 0 40 GIAB COc1ccc(-c2nnc(SC(=O)c3ccc(Br)cc3)o2)cc1 408691992 ASWBJXIZOUPSCD-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)cc1 409097177 LPHCXMXGBOPPJF-UHFFFAOYSA-N 396.516 4.341 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409107401 PLACRXLHCJYTPY-DFHBCGBQSA-N 386.389 4.351 0 40 GIAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409238295 WRYIWLSFWXUQHW-RQZCQDPDSA-N 391.254 4.485 0 40 GIAB Cc1ccc(-c2noc(CN[C@@]3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 558619084 QSGNHDBOHGFSIW-OAQYLSRUSA-N 383.879 4.190 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3ccc(OC4CCCC4)c(Cl)c3)C2)n1 580460092 MNAWQZUQHGHLRD-CYBMUJFWSA-N 390.871 4.374 0 40 GIAB Cc1cc2c(CCNC(=O)C[C@H]3CCc4sccc4C3=O)c[nH]c2cc1F 1149575226 QTVFMYUTSXVVLW-CYBMUJFWSA-N 384.476 4.171 0 40 GIAB CN(C)c1cc(NC(=O)C[C@H]2CC(=O)Nc3ccccc32)cc(C(F)(F)F)c1 1522903210 KPEGDAPWTYITGP-LBPRGKRZSA-N 391.393 4.226 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](C)N3C2=S)cc1 625304 XOSMVTVRCJXZOS-ORAYPTAESA-N 375.497 4.350 0 40 GIAB Cc1cc(C)cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 644515 ORLKTXLRAKEAEY-UHFFFAOYSA-N 386.561 4.112 0 40 GIAB CC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 1033735 GOORKYHSICHCDZ-GFCCVEGCSA-N 384.526 4.253 0 40 GIAB CCc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1 1330127 WRMCTULXROAEGO-HXUWFJFHSA-N 391.467 4.177 0 40 GIAB Cc1nc2cc(-c3cccs3)nn2c(NCc2ccc3c(c2)OCO3)c1C 1332147 DUAAWYDVPGVZSJ-UHFFFAOYSA-N 378.457 4.415 0 40 GIAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363651 GCSZXCMDXWSXEK-CQSZACIVSA-N 387.892 4.400 0 40 GIAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1Cc1ccccc1 2307568 MXCWBPDGBOMNOD-UHFFFAOYSA-N 399.498 4.278 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1ccccc1 2711409 HRCVCDFHVIVWIF-UHFFFAOYSA-N 382.510 4.134 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(-c4cccs4)n3n2)c1 4326605 XIFQPXLUJAJFNV-UHFFFAOYSA-N 395.513 4.200 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 4374191 VARXRNYXTUJTKY-GFCCVEGCSA-N 382.222 4.060 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C(C)C 4736123 YJPFNYXAERZDLR-UHFFFAOYSA-N 386.477 4.249 0 40 GIAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)C1 5209205 CREIBSUUCYJWLC-OAHLLOKOSA-N 386.565 4.130 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCc1cccc2ccccc12 5225410 JZCSFRSKRGJVKE-NRFANRHFSA-N 379.431 4.477 0 40 GIAB CN(C)c1oc(/C=C/c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 5248087 PFYBUBPQUXYBAZ-MDWZMJQESA-N 388.876 4.397 0 40 GIAB Nn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccco1 5335792 REZSQVKJNMPENG-UHFFFAOYSA-N 389.893 4.321 0 40 GIAB CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)NCc1cccc2ccccc12 5414385 QQHCCMSTFWAYQT-ICSRJNTNSA-N 395.547 4.312 0 40 GIAB biogenic,in-vitro CC(C)Oc1ccc(C(=O)Nc2cccc(I)c2)cc1 5443523 YMKVMUBBUMSTIB-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB COc1ccc(-c2nonc2NC(=O)/C=C/c2ccccc2Cl)cc1OC 5487503 ZCGJRLZKHPHBOC-CSKARUKUSA-N 385.807 4.059 0 40 GIAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1Cc1ccc(F)cc1 6496492 GZRNQNVXDGLEMW-LICLKQGHSA-N 381.384 4.169 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1C 6546725 WMWHTOXECMWQPX-UHFFFAOYSA-N 381.545 4.416 0 40 GIAB C[C@H](OC(=O)c1cc2c(F)cccc2s1)C(=O)Nc1ccc(Cl)cn1 7250933 MZKSWYQVSZMPSQ-VIFPVBQESA-N 378.812 4.273 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 7483585 WDQNDCXAOXQZTE-UHFFFAOYSA-N 397.327 4.324 0 40 GIAB Cc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCC(C)CC2)s1 7654915 JXEORGCTRPJZBN-AWEZNQCLSA-N 376.551 4.329 0 40 GIAB COc1cc(N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1 7990181 SITQWPBLXFSRKY-QGZVFWFLSA-N 390.483 4.410 0 40 GIAB O=S(=O)(c1ccc(-c2csc(Cc3ccccc3)n2)cc1)N1CCCC1 8042414 WZXGLFMCGKMOCU-UHFFFAOYSA-N 384.526 4.185 0 40 GIAB Cc1nc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2c(C)c(C)sc2n1 8071861 ATJNLCHYYNRLHK-UHFFFAOYSA-N 393.516 4.101 0 40 GIAB CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 8091642 YGPJUWYSTLRJEA-OQLLNIDSSA-N 377.227 4.095 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@H](c1ccco1)N1CCCC1 8346316 NTVJLFAKGVUHNY-GOSISDBHSA-N 399.491 4.038 0 40 GIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc3ccccc3n1)CC2 8388511 XHUQWGLOTCSWIK-UHFFFAOYSA-N 376.456 4.231 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N(C)[C@H]2CCCc3ccccc32)o1 8573298 VRDQHDMRJHUFTL-KRWDZBQOSA-N 383.473 4.266 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2CSc2nnc(N)s2)cc1 8704692 APULQVINXTWLMF-UHFFFAOYSA-N 395.513 4.274 0 40 GIAB C[C@@H](SCCCOc1ccccc1)c1nc(N)nc(Nc2ccccc2)n1 9322823 ZZEIYNAXUOZPHT-OAHLLOKOSA-N 381.505 4.461 0 40 GIAB COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccccc3)s2)cc1 9360186 MYPVCARXHBMCPP-FMIVXFBMSA-N 383.498 4.448 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10301980 QJFNOIBOHNZRNE-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB CSc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccco2)n1 11835294 LXNQKHLHNGLFED-UHFFFAOYSA-N 387.486 4.282 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)no2)cc1 12407638 YRTSHVDJWCYLSW-UHFFFAOYSA-N 375.413 4.183 0 40 GIAB COc1ccc(OC)c(NC(=O)Cn2c(SCC(C)C)nc3ccccc32)c1 12520438 XHBILDFBXPTXEP-UHFFFAOYSA-N 399.516 4.440 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)[C@H](C)Sc2ccc(C)cc2)CC1 12557906 RVUXFDUHGOLDDO-SFHVURJKSA-N 383.561 4.256 0 40 GIAB O=C(CCn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccccc1F 12901085 XJEMLLJSJZJSHF-UHFFFAOYSA-N 393.443 4.293 0 40 GIAB COc1cc(C)c(NC(=O)c2c(C)nc(C(C)C)nc2SC)cc1OC 12917985 ISEBKVLKNAODTQ-UHFFFAOYSA-N 375.494 4.208 0 40 GIAB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2)cc1 13597925 NAOFEXCHLNDLKN-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB CCCCc1ccc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1 13711577 FSPFAYDNNHQTSQ-HXUWFJFHSA-N 388.533 4.213 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(-c2nccs2)c1C 14318145 MSQXYQXMOGRMNK-UHFFFAOYSA-N 384.457 4.024 0 40 GIAB COc1ccc([C@H](CNc2cn[nH]c(=O)c2Cl)c2c[nH]c3ccccc23)cc1 15113758 GVYPVEHVCXVOLD-INIZCTEOSA-N 394.862 4.157 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSCc2ccc(Cl)cc2)c1 15378287 NCFQYXIXZYBZER-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)n1 15805313 KCUVKKCJIUXTER-SNVBAGLBSA-N 399.488 4.156 0 40 GIAB Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)c1 17134327 QUGSJOMXQAHSRJ-INIZCTEOSA-N 399.512 4.032 0 40 GIAB Cc1cccc(CN(Cc2ccccc2)C(=O)c2c(C)nc3c(C)cccn23)n1 19660903 GFZYICKFNVYEIA-UHFFFAOYSA-N 384.483 4.497 0 40 GIAB CN(C)[C@@H](c1ccc(Cl)cc1Cl)c1nnnn1-c1cccc(Cl)c1 22022882 UJQISAVHTUANQI-HNNXBMFYSA-N 382.682 4.274 0 40 GIAB CC(C)c1ccc(-n2nnnc2SCc2nnc(-c3cccs3)o2)cc1 22166126 FFIYPJSHEMZCGE-UHFFFAOYSA-N 384.490 4.190 0 40 GIAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCc3ccncc3)CC2)cc1 22783142 CXUNQSWRQVYCDU-UHFFFAOYSA-N 393.481 4.310 0 40 GIAB CC(C)(C)Cc1nnc([C@@H]2CCCN(C(=O)NCc3ccc(Cl)cc3)C2)o1 23140484 ABJPDLGUXIPLSF-OAHLLOKOSA-N 390.915 4.401 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1CN1CCCCC1 24182129 GZVPYAXDXQSLEC-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3nc4ccccc4n3C(F)F)C(=O)[C@H]2C)cc1 31631069 RZRJKGGQNXLCSD-CYBMUJFWSA-N 384.386 4.097 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1cccc(Cl)c1 32960612 HWFZGIRJDUDIEZ-LRDDRELGSA-N 378.881 4.044 0 40 GIAB Cc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccco3)n2)cc1 33324972 DZEGSXVMESLNOO-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 35312993 MCHCCGBFTUWPJE-QGZVFWFLSA-N 381.451 4.197 0 40 GIAB COc1cccc(-c2csc(NC(=O)[C@@]3(C)Oc4ccccc4N=C3O)n2)c1 36353648 UZQSOGKVFYDYIY-FQEVSTJZSA-N 395.440 4.197 0 40 GIAB CSc1ncccc1C(=O)NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 40074662 PRJCVZHXVTVCCQ-RKDXNWHRSA-N 386.361 4.443 0 40 GIAB Cc1nc(-c2ccc3c(c2)N(Cc2c(C)noc2C)C(=O)[C@H](C)O3)c(C)s1 40598584 UQENBYJLJDYHPC-LBPRGKRZSA-N 383.473 4.346 0 40 GIAB CCOc1ccc(S(=O)(=O)/N=C(\O)Cc2ccc(Cl)cc2)cc1OCC 42300359 GEKSDQCHYLODLY-UHFFFAOYSA-N 397.880 4.025 0 40 GIAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@H](c2ccsc2)CC(O)=N3)c1 44900608 ISBOGNFJFSKVEV-ZDUSSCGKSA-N 398.440 4.378 0 40 GIAB COCc1c(C(=O)Nc2ccc(-n3ccnc3C)c(F)c2)oc2ccccc12 56103026 JNYQATHOBGAZLF-UHFFFAOYSA-N 379.391 4.465 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)s2)n1)NCc1nc2ccccc2[nH]1 57419466 KEADVCFMOOOIFS-UHFFFAOYSA-N 388.905 4.260 0 40 GIAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1c(Cl)ccc2cccnc12 58661740 BNSNTCRFPJCTOZ-MRXNPFEDSA-N 392.883 4.481 0 40 GIAB Cc1ccc(NC(=O)CNC(=O)c2cc3cc(Cl)ccc3o2)c(Cl)c1 60203891 RHPHMOSFLXQPHV-UHFFFAOYSA-N 377.227 4.417 0 40 GIAB COc1cccc([C@@H](CNC(=O)N(Cc2ccsc2)C2CC2)N2CCCC2)c1 67695423 QKLJTNMQWBZBSC-OAQYLSRUSA-N 399.560 4.268 0 40 GIAB Fc1ccc(CN2CCN(CCCc3nc4ccccc4o3)CC2)c(Cl)c1 69982302 DFHFWBYCZPWRCQ-UHFFFAOYSA-N 387.886 4.371 0 40 GIAB Ic1ccccc1NCc1noc(-c2ccsc2)n1 79054884 QIEZCJAIVTZSBA-UHFFFAOYSA-N 383.214 4.015 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2nc(Cl)ccc2Cl)nc1C(C)C 89984821 KAGTTWZHNXTLQC-UHFFFAOYSA-N 388.276 4.397 0 40 GIAB COc1ccc(Br)c(CO)c1OCc1c(F)cccc1Cl 95095096 NJOYAQSYEBOGEN-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cccs3)C2)c(OC)c1 96024242 QSGYCDDEZZRVBM-MRXNPFEDSA-N 382.441 4.350 0 40 GIAB CC(C)n1cnc2c(NCC3CC3)nc(C3CCN(C(=O)C4(C)CC4)CC3)cc21 96155620 PJXGTSFBNCRDCU-UHFFFAOYSA-N 395.551 4.340 0 40 GIAB O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl)c1ccccc1 100100608 FVUYXMKSDYBOLV-HOTGVXAUSA-N 380.831 4.048 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1C 102593010 NKVXOFHTVOFMGL-WOJBJXKFSA-N 376.456 4.235 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 102792190 MWBXKBIMQLGHAH-QYZOEREBSA-N 382.548 4.073 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(OCCC(C)C)cc3)CC2=O)cc1 103717149 IZCFOHLUWFVBIJ-SFHVURJKSA-N 380.488 4.412 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1C 136694722 FHRPMHMANGMZQJ-DLPLYFIVSA-N 390.483 4.481 0 40 GIAB CC[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccc(C)cc1C 219286889 IHSWQGXPSLNRKE-GOSISDBHSA-N 394.924 4.209 0 40 GIAB Fc1ccc(CCCNC(=S)Nc2ccc(Sc3ncccn3)nc2)cc1 223969825 ZXMJHPTXBIOQHS-UHFFFAOYSA-N 399.520 4.081 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224538364 MNIMYSGMTOGRLH-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 224592603 AYSIGFBIFRHTIQ-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225102650 MIGJCODVKZYYCQ-OAQYLSRUSA-N 396.531 4.016 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(O[C@H]2CCSC2)nc1 225715209 PRYFUAPKVYBIHZ-LBPRGKRZSA-N 391.905 4.481 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@H](Oc4ccc5ccccc5n4)C3)oc12 225737570 APBXBYZOYFYHRO-KRWDZBQOSA-N 388.423 4.283 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(OCC)C2CC2)ccc1O[C@@H](C)CC 225836072 PUBQDOZUQUARQV-LHSJRXKWSA-N 377.481 4.184 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(O[C@H](C)CC)c(C(=O)OC)c1)C1CC1 225857699 NWOSRUWLBNZJFL-SZNDQCEHSA-N 377.481 4.184 0 40 GIAB Cn1cnc2cc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21 225891586 RLZZWRUYPJWLCT-UHFFFAOYSA-N 393.878 4.007 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4ncccc4C)n3)CC2)c(C)n1 257248843 JFLUZNJMBFHTNP-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB CNc1nccnc1[C@@H]1CCCN1Cc1ccc(-c2ccccc2C(=O)O)cc1 257303072 SFRBUVCQIDSREQ-FQEVSTJZSA-N 388.471 4.221 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260812407 BCLYDPKAXVCNFX-GCJKJVERSA-N 376.541 4.474 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 260890756 RBWSXUHTVOUVQZ-IBGZPJMESA-N 380.532 4.344 0 40 GIAB COc1cc(C(=O)[C@@H](Br)CBr)c(Cl)cc1Cl 390502951 UZHRKZXJPITBKG-LURJTMIESA-N 390.886 4.343 0 40 GIAB O=C(Sc1nnc(COc2ccccc2)o1)c1ccc(Br)cc1 408618568 DKMAPISJHVRKFV-UHFFFAOYSA-N 391.246 4.344 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408672869 OREIVPDMMNMAJN-LVNJIZSUSA-N 388.467 4.091 0 40 GIAB CC1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 408707258 IMPUKMQIIDYKJK-QGZVFWFLSA-N 395.478 4.054 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O 409159428 UBRXWOQLSLWQPK-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CC(=O)N1c2ccccc2C[C@H]1c1nc(-c2cc(OC(F)F)ccc2F)no1 585081137 SXNKNCTZCUYYAL-INIZCTEOSA-N 389.333 4.127 0 40 GIAB O=C(Nc1cnn(-c2ccccn2)c1)c1cccc(NC(=O)C2CCCCC2)c1 606817236 BUYYUYRCDSITEQ-UHFFFAOYSA-N 389.459 4.038 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCN(c3ccccc3Cl)C2)cc1OC 617117335 XJTPIVWESSCEIA-HNNXBMFYSA-N 388.895 4.004 0 40 GIAB CCOc1c(Cl)cc(NC(=O)NCc2nccc(OC)c2F)cc1Cl 666731787 MMTKUGVLYIBAPX-UHFFFAOYSA-N 388.226 4.257 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@@H]2N1c1cccc(F)c1 1615157983 PDZDPWHJNKFJBW-BEFAXECRSA-N 383.467 4.211 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 796392 HOOVYAFKLMRWMX-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 799510 ZYJDMSCSOSYJAW-UHFFFAOYSA-N 394.290 4.428 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccc3Cl)o2)c1 882314 MBZWPWKCNUYYHK-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCc5ccccc54)n3c2c1 903082 OUNGMDHEGXIYAF-UHFFFAOYSA-N 388.496 4.181 0 40 GIAB CC(=O)N1CCN(c2nc(C3CCCCC3)nc3sc4c(c23)CCCC4)CC1 1377055 UEIUYIWXRFPLRV-UHFFFAOYSA-N 398.576 4.286 0 40 GIAB C[C@@H]1CCCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2)C1 1381380 FLJHREFWURDUQH-QGZVFWFLSA-N 379.529 4.435 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1C 1972616 BLEJYRJUSKGJPL-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB Cc1ccc(C(C)C)c(OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 2323191 HWUAXDKUCHEWQP-UHFFFAOYSA-N 398.470 4.474 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)SCc2ccc(Br)cc2)cc1 3423534 MEOZURPHNSGXCB-CYBMUJFWSA-N 394.334 4.396 0 40 GIAB Cc1ccc(-c2csc3ncnc(OCC(=O)NCc4ccccc4)c23)cc1 3578170 ZFHNHJDEGRFPCC-UHFFFAOYSA-N 389.480 4.362 0 40 GIAB Cc1ccc2cc(CCNC(=O)Cc3cccc4ccccc34)c(=O)[nH]c2c1C 4032951 HDZRGRCWBYTUBL-UHFFFAOYSA-N 384.479 4.200 0 40 GIAB CCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1CC 4169195 UJMWOAKLRABCKI-UHFFFAOYSA-N 399.516 4.464 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)cc1 4484174 FITHGCSGUQCUMD-UHFFFAOYSA-N 378.396 4.202 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC)c(Cl)c2)N3)C1 4556163 LRQNPTKPDZHQFO-INIZCTEOSA-N 377.897 4.217 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccccc1Cl 4703249 JQGGVRWZJGBDBE-SOFGYWHQSA-N 375.877 4.132 0 40 GIAB Cc1ccc(C)c(CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)c1 4965828 MPSPSDLTEKTGIQ-UHFFFAOYSA-N 380.488 4.146 0 40 GIAB CC(C)(C)CC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 5375265 DSZJKHFJCWKSAK-UHFFFAOYSA-N 392.546 4.264 0 40 GIAB C[C@H]1Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2NC1=O 5558250 DVLBTTMHQFFCOT-SECBINFHSA-N 377.263 4.134 0 40 GIAB COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(OC)c(OC)c2)c(O)c1 5646268 VNTAODGFZMNLOG-UHFFFAOYSA-N 394.349 4.494 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1 6223814 HTPLDQNZIXOLOV-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)NCc1ccco1 6365042 FECNHEHMRBEBBY-UHFFFAOYSA-N 399.472 4.499 0 40 GIAB Cc1cccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1 6422355 XZTAOICBLLZJEH-UHFFFAOYSA-N 380.517 4.466 0 40 GIAB Cc1nnc(S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)O)o1 7365738 BCGDFYATPALEPR-WOJGMQOQSA-N 398.488 4.069 0 40 GIAB CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 7508555 FVEFPLZJKTWLCM-AWEZNQCLSA-N 396.468 4.393 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(Cl)c1 7615818 MITGYEKQRUMABU-UHFFFAOYSA-N 381.862 4.142 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C(C)(C)Oc1ccc(Cl)cc1 7706170 FURBNSPNQNXYLI-HNNXBMFYSA-N 398.894 4.298 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(C2CC2)n1C1CC1 7902930 KPOZXXUVXYQBRX-SNVBAGLBSA-N 392.912 4.272 0 40 GIAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1cn2ccccc2n1 8053432 OXVMDWYMGXUSPV-UHFFFAOYSA-N 380.451 4.272 0 40 GIAB COc1ccccc1[C@H](CNC(=O)CSc1ccc2ccccc2c1)N(C)C 8088779 KOURUEMGPPOODZ-NRFANRHFSA-N 394.540 4.360 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)cc1 8494362 GVDDCVLQVHVNGU-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccccc2OC)cc1 8499960 FIFIFTNRAXZRGX-SFHVURJKSA-N 385.460 4.448 0 40 GIAB Cc1ccc(-c2nnc(SCCCOc3ccccc3C(=O)O)n2C)cc1 8731744 FKYDRNQYDQDKCP-UHFFFAOYSA-N 383.473 4.050 0 40 GIAB C[C@H](C(=O)N1CCCCCC1)n1nc(-c2cccs2)c2ccccc2c1=O 10027297 VZYVSOLOVNDBGQ-OAHLLOKOSA-N 381.501 4.089 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(NC(=O)C2CC2)cc1 10899068 IYLIYFHJBSBMTB-UHFFFAOYSA-N 391.515 4.298 0 40 GIAB OC1(Cn2c(C(F)(F)F)cc3cccnc32)CCN(Cc2cccs2)CC1 12132404 AJLGVCZXVYLUGF-UHFFFAOYSA-N 395.450 4.144 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)cc2N1 12183616 VGAWASMRWWIRJT-FRFSOERESA-N 398.473 4.477 0 40 GIAB Cc1ccc(C(=O)NCc2ccc(-c3nc(C)ncc3-c3ccccn3)cc2)cn1 12223150 WPCQKCLPTCPBDJ-UHFFFAOYSA-N 395.466 4.147 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cl)c3cccnc23)ccc1Cl 12740926 HZIDTSAQEJHOJL-UHFFFAOYSA-N 397.239 4.041 0 40 GIAB CSc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 12760472 QLEWPMOHTCKMBS-UHFFFAOYSA-N 379.485 4.097 0 40 GIAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1nccs1 13691963 BZZKICFFGOVEIX-IBGZPJMESA-N 393.512 4.055 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(C)cc1)S(C)(=O)=O 13713580 DMMSXXMJBRXTOQ-FQEVSTJZSA-N 388.533 4.302 0 40 GIAB C[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccs1)c1ccc(Cl)cc1Cl 14387285 BXMUYXBSGKFMBL-NOZJJQNGSA-N 386.304 4.032 0 40 GIAB Cc1nc(Nc2ccc(F)cc2)c2c(c1NC(=O)c1ccccc1)COC2=O 15108010 GXRDKQYJCHLAAK-UHFFFAOYSA-N 377.375 4.195 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(Br)ccc1F 15322541 FZVJBQUABCKGSI-UHFFFAOYSA-N 390.208 4.418 0 40 GIAB Clc1ccc(-n2nnnc2-c2cnc(C3CC3)nc2-c2cccs2)cc1 16430674 ZXQMIWQAUJIYQB-UHFFFAOYSA-N 380.864 4.379 0 40 GIAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)cc1 17029199 QOBYYFZVJNJRID-UHFFFAOYSA-N 396.859 4.056 0 40 GIAB CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)c1ccc2[nH]cnc2c1 17849555 ZMDRWYGHAPFCLV-UHFFFAOYSA-N 381.476 4.413 0 40 GIAB CCN(CC)Cc1ccc(NC(=O)CSc2ccc(OC)c(OC)c2)cc1 20042676 ZYOMVDBVADNJDZ-UHFFFAOYSA-N 388.533 4.276 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(Cl)cc1 20611489 NIGVBFZGBNCYJF-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccc(C)cc2)C4)cc1 20632425 GTDXFIQKFMVMOH-QGZVFWFLSA-N 384.439 4.021 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 21636375 PUNYCTLUENVESU-UHFFFAOYSA-N 386.498 4.223 0 40 GIAB O=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 22553875 XGAAUYOYQZTCED-HNNXBMFYSA-N 375.658 4.042 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1csc(C)n1 22770304 RGXZBQGEMYNGFV-UHFFFAOYSA-N 398.484 4.058 0 40 GIAB c1ccc(-c2nnc3n2[C@@H](CSc2nnc(-c4cccs4)o2)CS3)cc1 26034172 ODICFIDUUPKRNL-GFCCVEGCSA-N 399.526 4.496 0 40 GIAB Cc1ccc(-c2noc(CSCC(=O)Nc3cc(F)cc(F)c3)n2)cc1 28908906 QCVVCVCYDOGSBS-UHFFFAOYSA-N 375.400 4.195 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)C1 30860471 XHEJWBKZMRJKJL-LJQANCHMSA-N 388.515 4.034 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)N(C)[C@H](C)c3ccc(Cl)cc3)c(C)n2n1 31332828 DMAPQKNSFYKZNI-OAHLLOKOSA-N 384.911 4.460 0 40 GIAB Cc1ccsc1C(=O)Nc1nn(Cc2ccccc2F)cc1Br 32610569 MTPQEIYZDJTWHW-UHFFFAOYSA-N 394.269 4.455 0 40 GIAB Cc1ccc(-c2nc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)cs2)o1 32762955 PWZULDBKCSPXRL-HNNXBMFYSA-N 387.530 4.340 0 40 GIAB O=C(NCc1cccs1)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 32932111 UAZKTQMQIRWMGE-ZDUSSCGKSA-N 389.830 4.101 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)NCc1ccco1 35314665 PHARLAHVGYPTOG-UHFFFAOYSA-N 395.459 4.225 0 40 GIAB CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)[C@H](c2ccccc2)C1 37181258 FPZGPPIDKJQLDD-QHCPKHFHSA-N 398.572 4.412 0 40 GIAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2F)o1 39969532 RRRMXBWMYDNEGW-UHFFFAOYSA-N 398.409 4.003 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2nc(-c3ccsc3)no2)cc1 39995490 ZKLBIGZRAZSYOJ-QGZVFWFLSA-N 383.473 4.103 0 40 GIAB Cc1cc(C)cc(OCCN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 40024956 BUDXWZFJNKJOCM-UHFFFAOYSA-N 379.460 4.176 0 40 GIAB COc1ccc(CN(C(=O)c2sc3nc(C)nc(C)c3c2C)C2CC2)cc1 40050162 UJJSREAYVGNLMX-UHFFFAOYSA-N 381.501 4.430 0 40 GIAB COc1ccc2c(ccn2CC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c1 42231053 RHQMCEADKCUYCD-OAQYLSRUSA-N 376.460 4.040 0 40 GIAB O=C(Nc1c(F)cccc1F)N[C@H]1CCCc2c1cnn2Cc1ccccc1 43264385 AXJBLHILWPKPAU-SFHVURJKSA-N 382.414 4.409 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1)c1cc2ccccc2o1 44016604 MQZBJDVUQVTLDY-CYBMUJFWSA-N 388.431 4.304 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCOc1ccccc1Cl 46321716 KUNIAXIVKZEZRG-UHFFFAOYSA-N 383.879 4.012 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)N[C@@H]1CCSc2ccc(F)cc21 48248585 FJIPVUNEPNULKI-DNVCBOLYSA-N 385.508 4.188 0 40 GIAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2F)C[C@H](C)O1 48332384 MJHJHECBAQZHCZ-GJZGRUSLSA-N 390.886 4.018 0 40 GIAB CC(C)CCNC(=O)c1ccc(Oc2nccnc2N2CCC(C)CC2)cc1 49006019 BDNHOVJONPKCCJ-UHFFFAOYSA-N 382.508 4.281 0 40 GIAB COCCCN1COc2ccc3c(=O)c(-c4ccccc4F)c(C)oc3c2C1 57160277 XPZWLZQNHWUCDQ-UHFFFAOYSA-N 383.419 4.096 0 40 GIAB O=C(O[C@@H](Cc1ccccc1)c1ccccc1)[C@H]1CCCN(c2ncccn2)C1 58174699 OJAKEAFWSKBWOR-VXKWHMMOSA-N 387.483 4.220 0 40 GIAB CCc1nnc(NC(=O)c2sc(-n3cccc3)nc2-c2ccccc2)s1 61721107 LLHSXJBACOLHGX-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(F)cc1)N1CCSCC1 64471685 WLCPGMTXXNRGBI-UHFFFAOYSA-N 385.439 4.446 0 40 GIAB COCCN(CC(C)C)C(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 72302768 VIQSVDMPIUQNHI-PKOBYXMFSA-N 392.540 4.020 0 40 GIAB Cc1ccc(NC(=O)c2cccnc2Oc2ccccc2C(N)=O)cc1Cl 79055418 GVXYSBIUXWOLPT-UHFFFAOYSA-N 381.819 4.187 0 40 GIAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1 85409657 QHKRUOCVCOAMOW-JOCHJYFZSA-N 375.472 4.437 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3)n2)cc1 95482220 YUOQONSIUWYUPE-LFYBBSHMSA-N 383.835 4.070 0 40 GIAB CC(C)Oc1ccccc1C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 96248318 KZRPRZNPDXNYIC-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB COc1ccc2cc(CNC(=O)CC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)ccc2c1 102669253 GCVYZBFDXWLSRZ-RDNZODCXSA-N 379.500 4.186 0 40 GIAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(O)cc4)C3=N)n2)cc1 102718866 KDRLMYADVINMSW-UHFFFAOYSA-N 379.441 4.291 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H]1CCCN1c1ccccc1 211118680 MJOXTUKZZVHTQR-LJQANCHMSA-N 376.422 4.423 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 222412438 GZZVNNLEEKJRMQ-NRFANRHFSA-N 396.531 4.014 0 40 GIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 222734313 KXLGGHHZMOZIPH-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 222913556 VSVXHJGIDWGSOT-PMACEKPBSA-N 380.517 4.153 0 40 GIAB CCOc1cccc(CNS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 222991917 ZDQLNHDZXMJPFT-UHFFFAOYSA-N 377.506 4.004 0 40 GIAB COc1ccc(CCNC(=O)c2cc3cc4ccccc4nc3s2)cc1OC 223127553 ZLHNGPPHTPEYLL-UHFFFAOYSA-N 392.480 4.439 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223606156 GXMXCVGTNBZVNB-NRFANRHFSA-N 384.495 4.092 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc2ccccc2c1 223627164 JTXKTSLXPQYQIA-FQEVSTJZSA-N 379.456 4.201 0 40 GIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1 224015793 WEYKWPKDKZWBNJ-OAQYLSRUSA-N 382.523 4.479 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224696194 PGSBOAGXIVISCD-SFHVURJKSA-N 396.506 4.153 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)CCCC2 225256787 JFBHBWAQGOUYHV-UHFFFAOYSA-N 380.488 4.113 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccc(C)cc2)cc1OC 225292526 XABSXOWTSDCEQC-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=S)Nc3ccc(Cl)cc3)n2)c1 225466309 AJMBBHVYEZJGBB-UHFFFAOYSA-N 388.880 4.227 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225575148 STVMTUMMVPUZMH-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB CCOC(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1C 225617114 GCILJCOLLLROOD-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCCN3CCCCC3)cc2)CCC[C@@H](C)C1 225636333 FMZGUASSJJPGDG-AUSIDOKSSA-N 388.552 4.475 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(N2CCCC2=O)cc1 225704624 FVALUFVCVKUFSA-FQEVSTJZSA-N 395.528 4.186 0 40 GIAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 242602910 CKIGNRFDVNOORK-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 253475504 UIKIONWHSWYVIV-VBROQKIQSA-N 385.876 4.481 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@]2(C)NCCCC[C@H]12 257227428 FPFOXOJNNJBJFN-UWJYYQICSA-N 387.524 4.394 0 40 GIAB CCCC(=O)N1CCC(Cc2ccccc2-c2cccs2)(C(=O)N(C)C)CC1 257229752 FZJKZCFCPIRPHH-UHFFFAOYSA-N 398.572 4.455 0 40 GIAB Cc1ncoc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C 257312944 UQIQSBFNRLFGKW-ROLQDKDTSA-N 393.531 4.072 0 40 GIAB O=C(NC[C@](O)(c1ccoc1)c1ccco1)c1ccc(-c2ccsc2)cc1 390826052 AMHIBCIQSIKVKD-NRFANRHFSA-N 379.437 4.267 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Nc3ccccc3)c1)C2=O 408721030 CPPWTYJOQZEMGV-FDDCHVKYSA-N 376.456 4.255 0 40 GIAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1O 408812042 LAMHABPXWPCBRB-UHFFFAOYSA-N 375.857 4.126 0 40 GIAB Cc1[nH][nH]c(=NC(=O)c2coc(-c3ccccc3)n2)c1-c1cccc(Cl)c1 608469500 FXXQFWPOTOIGMZ-UHFFFAOYSA-N 378.819 4.368 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2CC[C@H](c3cccc(F)c3)C2(C)C)c1 1557880376 NVHPVUBYNDKUOE-GOSISDBHSA-N 382.435 4.064 0 40 GIAB O=C(c1ccncc1)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1889036518 QCYQAKCAJMFIEA-UHFFFAOYSA-N 395.466 4.107 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4ncc(C)s4)n3)CC2)c(C)n1 2037834868 ZMILCDCTPXUUQN-UHFFFAOYSA-N 396.564 4.495 0 40 GIAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1016443 CLBSOALAIVVOQC-GOSISDBHSA-N 385.851 4.005 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3cccc(Cl)c3)s2)cc1OC 1277418 WGBVPTRTAXMOBG-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB CC1=CC(C)(C)N(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21 2314104 YLNZIIOHIXKMOV-UHFFFAOYSA-N 384.501 4.404 0 40 GIAB O=C(c1ccc(I)cc1)c1cccc(Br)c1 2392534 UZSFJVSPCZOCKL-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1nnc(CC(C)C)s1 2448614 VXXNMDVTKWEQBG-UHFFFAOYSA-N 380.901 4.056 0 40 GIAB COc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1OC 3217689 ZLKFSUZVCMOLBS-UHFFFAOYSA-N 399.226 4.059 0 40 GIAB C[C@@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1 3247237 FTDLKUUGXNEXAH-PLSXKVAHSA-N 377.362 4.139 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1 3339669 BHYLOLSMYZMELH-UHFFFAOYSA-N 386.451 4.077 0 40 GIAB CSc1nc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2s1 3349446 BLSJURRETVMTOL-AWEZNQCLSA-N 397.525 4.005 0 40 GIAB COc1ccc(NCC(=O)Nc2ccc(C)cc2Br)cc1Cl 3376944 BMJGWBRAZLDITG-UHFFFAOYSA-N 383.673 4.470 0 40 GIAB CCCCN(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCC1)c1cccs1 4570677 MDTRVLFFRQOTFV-AWEZNQCLSA-N 376.444 4.039 0 40 GIAB Cc1ccc(-n2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1 4592169 UVGOBQHXHBVKFM-UHFFFAOYSA-N 379.529 4.272 0 40 GIAB Cc1cccc(C(=O)n2nc(NCc3ccccc3)nc2NCc2ccccc2)c1 4723810 GXVZJHNVXWUTSX-UHFFFAOYSA-N 397.482 4.499 0 40 GIAB O[C@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccncc2)cs1 4916256 FUIKLHKXWWGMNL-LRDDRELGSA-N 382.411 4.212 0 40 GIAB O=C(NC(=S)NCC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2 4947663 OIQCCRWVUJXBGZ-UHFFFAOYSA-N 386.605 4.266 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 5026132 BCFKYIGALMTSCJ-CYBMUJFWSA-N 394.500 4.479 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccccc2o1 5033865 KIVUMAJERVSHIW-UHFFFAOYSA-N 390.486 4.359 0 40 GIAB Cc1cccc(OCCCCn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 5183165 VGDOJRZAHZZWAJ-OAHLLOKOSA-N 383.517 4.145 0 40 GIAB C[C@H](OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)NCc1ccco1 5521421 DPWBFLIKZMAZIJ-BCPZQOPPSA-N 389.860 4.409 0 40 GIAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3[nH]2)[C@@H](c2ccc(O)cc2)N1 5588736 IOAMFGKUKSNBLI-OAQYLSRUSA-N 382.423 4.191 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2 6320555 GYJYBXGOKCJIIB-UHFFFAOYSA-N 382.533 4.014 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@H](C)Sc4ccccc43)ccc12 6421270 RXIZEUPYLSATNL-HNNXBMFYSA-N 395.480 4.398 0 40 GIAB COc1cc(C(=O)NCC2(N(C)C)CCCCC2)ccc1OCc1ccccc1 6601291 DQKQMQQAJZCKTQ-UHFFFAOYSA-N 396.531 4.269 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(F)cc2)cc1 6679294 ZJUBFXCTOUIGQR-YJYMSZOUSA-N 397.475 4.492 0 40 GIAB COC(=O)c1ccc(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 6832229 NSWCSJAKQATZRF-UHFFFAOYSA-N 397.434 4.013 0 40 GIAB Cc1cc2oc(=O)cc(C)c2cc1OS(=O)(=O)c1cccc2ccccc12 6922347 UYLRYNSJDUCZPH-UHFFFAOYSA-N 380.421 4.331 0 40 GIAB CCCN(CCC)C(=O)CSc1nnc(CCc2ccccc2)n1CCC 6947910 RXQXCBVSRSKQLZ-UHFFFAOYSA-N 388.581 4.214 0 40 GIAB O=C([C@@H](Sc1nnc2[nH]c3ccccc3n12)c1ccccc1)N1CCCCC1 6977376 IFLZDBIAYYOFBA-SFHVURJKSA-N 391.500 4.057 0 40 GIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(-n2ccnc2)cc1 7050192 ISEHVGNEEIPEPO-GFCCVEGCSA-N 396.299 4.219 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1ccc(C(F)(F)F)cc1 7052626 VSGKEYIJFHCCCL-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(Oc2ccccc2)cc1 7390061 HXHMPCQNMDRYRV-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB Cc1ccc(SCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 7780675 IGFHSAOFPHVSGB-UHFFFAOYSA-N 387.892 4.449 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3nccs3)[C@H]2c2cccs2)cc1 7988095 RZIHPIJKJGCUCT-YOEHRIQHSA-N 383.498 4.246 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2cccs2)n[nH]1 8184502 ZTFDYKBNYDZXCW-VIFPVBQESA-N 394.909 4.315 0 40 GIAB C[C@@H](OC(=O)c1cc(C2CC2)nc2ccccc12)C(=O)Nc1ccc(Cl)cn1 8540767 VLUVCRKSLLXDOK-GFCCVEGCSA-N 395.846 4.345 0 40 GIAB CCCCNc1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)s1 8753276 WGUAMFHXBDLJMZ-HNNXBMFYSA-N 376.551 4.036 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nnc(N)s1 9051054 GZPHXOLLVMPYIZ-UHFFFAOYSA-N 384.958 4.410 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H](O)c3ccccc3)cccc2c1=O 9134943 PMZBUEMSZWAZBS-OAQYLSRUSA-N 399.446 4.232 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C(=O)O)c1 9581528 HQIMPWHGFFRACQ-UHFFFAOYSA-N 380.425 4.259 0 40 GIAB Cc1ccc2nc(C)c(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)cc2c1 9956468 OKCDNSICTITDQN-UHFFFAOYSA-N 384.443 4.092 0 40 GIAB O=S(=O)(NCCCc1ccccc1Cl)c1ccc(Br)cc1 10543208 OWENZEINCBUYPX-UHFFFAOYSA-N 388.714 4.014 0 40 GIAB Cc1nc(C(=O)N2CCC(CCc3ccccc3)CC2)nn1-c1ccc(F)cc1 11453877 ZJKMUSYCFVFVMK-UHFFFAOYSA-N 392.478 4.200 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)Nc1ccc(F)cc1 11834901 WHOLELVCNHEMIN-UHFFFAOYSA-N 387.411 4.245 0 40 GIAB CC[C@H](C)C(=O)N1CCC[C@@H]1Cn1c(C(F)(F)F)cc(=O)c2cc(C)ccc21 12222079 KWNFGKMOBZCFNW-LSDHHAIUSA-N 394.437 4.366 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCC(=O)N1CCC[C@@H](C)[C@H]1C 12222787 PMBVCMHNEJEQGD-SJLPKXTDSA-N 376.504 4.444 0 40 GIAB O=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)C[C@@H]1CN1CCCC1 12650999 RWSANADENYLJKX-DHIUTWEWSA-N 394.515 4.079 0 40 GIAB CC(=O)Nc1cccc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1 12769238 IZSDRTOWUVHARE-UHFFFAOYSA-N 387.411 4.223 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)Cn1nc(C2CCCCC2)oc1=S 13070039 UZTWTUCGQQURRT-UHFFFAOYSA-N 394.928 4.435 0 40 GIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(N2CCCCC2=O)cc1 14128784 TYIYXRQFVLVCFX-UHFFFAOYSA-N 397.563 4.122 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc(Br)s2)cc1F 15109203 BEGUFDUIYGLWIT-LLVKDONJSA-N 385.302 4.417 0 40 GIAB COc1cc(C(=O)NCc2csc(-c3ccc(C)cc3)n2)cc(OC)c1OC 15832498 OMRXUAPFOMNKNP-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB CCN(CC)CCN[C@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 19366442 IWOGQWYWHLDFGU-OAHLLOKOSA-N 383.747 4.047 0 40 GIAB CCn1cc([C@@H](NC(=O)Cc2cccnc2)c2ccc(F)cc2)c2ccncc21 19524833 QVEFGYWOCRXJSS-QHCPKHFHSA-N 388.446 4.039 0 40 GIAB COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2cc(C)c3ccccc3n2)cc1 19660816 OMFCZSIVAHENNH-QHCPKHFHSA-N 398.466 4.063 0 40 GIAB O=C(CCCc1ccc(F)cc1)N1CCC[C@@H]1c1ccc(-c2cncnc2)cn1 19688957 HTFSDOLAAKZCBN-JOCHJYFZSA-N 390.462 4.364 0 40 GIAB C[C@H](Oc1ccccc1)c1nnc(NC(=O)c2cn3cc(Cl)ccc3n2)s1 19716763 WWYINEJYHQCUEZ-NSHDSACASA-N 399.863 4.232 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1OCC(=O)c1cccs1 19897596 PDHOQWKWDNPAQI-UHFFFAOYSA-N 385.441 4.133 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2Cl)cc1 20111759 BCPJQSXRLRDNBU-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C(COc1ccc(Cl)cc1)N1CCCC[C@H]1CCN1CCCCCC1 21170793 NDSJXWUBLIUBQC-IBGZPJMESA-N 378.944 4.366 0 40 GIAB COc1ccc(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3C)cc1 21873711 GKOBXLIFSSHQBD-UHFFFAOYSA-N 394.866 4.381 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)C1 22190086 CTMBAUIUHZXPDL-ROUUACIJSA-N 377.488 4.120 0 40 GIAB COc1ccccc1C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22907771 DTRSKZOWYCLEGB-FQEVSTJZSA-N 392.524 4.286 0 40 GIAB O=C(NC1CC1)c1ccc(CN(C(=O)CSc2ccccc2F)C2CC2)cc1 23042005 ZXQVHLKDWIPMGB-UHFFFAOYSA-N 398.503 4.001 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C)n1[C@H](C)c1ccccc1 24671350 NLAMPKBAZRGTFF-OAHLLOKOSA-N 389.455 4.297 0 40 GIAB CC(=O)N(c1nnc(S[C@H](C)C(=O)c2ccc(Cl)cc2)s1)C1CC1 25771524 UTAWWNNFVPLDSW-SECBINFHSA-N 381.910 4.070 0 40 GIAB COc1cc(Br)c(CC(=O)N[C@H](C)CCCC(C)C)cc1OC 26361400 XFKHYOCIBYBXJI-CYBMUJFWSA-N 386.330 4.340 0 40 GIAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccccn4)c3)no2)cc1 28221889 VNFXTSPUCGHFFP-UHFFFAOYSA-N 386.411 4.450 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1ccc(COc2ccc3c(c2)OCO3)o1 28223658 SNZFCYWAHKOUFQ-UHFFFAOYSA-N 394.408 4.449 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1cccc(C(=O)N2CCCC2)c1 29266138 ISXFENSJOLQUHL-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1CCc2ncnc(Cl)c2C1 30678398 LKMQJBUAKFFRHD-UHFFFAOYSA-N 391.858 4.437 0 40 GIAB O=C(Nc1ccc(I)cc1)c1cc2cc(F)ccc2[nH]1 32770811 KVCJDSQMOHXCAY-UHFFFAOYSA-N 380.160 4.164 0 40 GIAB CCOc1ccc(NC(=O)COc2cccc(-c3nc(C(C)C)no3)c2)cc1 33012529 FHDUKRTVQUVLKE-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB CCOC(=O)c1c(NCc2ccc(F)cc2F)c2ccc(Cl)cc2[nH]c1=O 33256897 YPDJVVONDYXRGQ-UHFFFAOYSA-N 392.789 4.249 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2noc(-c3cccc(F)c3)n2)CC1 33325222 ZQAGWOOPCHQFTM-UHFFFAOYSA-N 395.434 4.180 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc3ccccc23)cc1 35289396 PQYSODCKLSHPOH-NRFANRHFSA-N 389.455 4.483 0 40 GIAB C[C@H](OCCCNC(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccccc1 40069025 LVKGMGQLBUSZDY-IBGZPJMESA-N 394.515 4.459 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1Cl 42645778 IAOLQIBVCOMVLO-UHFFFAOYSA-N 378.859 4.227 0 40 GIAB Cc1ccc(C)c(C(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 44005372 SCRQMGXPINNGJC-UHFFFAOYSA-N 383.467 4.116 0 40 GIAB C[C@H](NC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)c1ccccc1 57486645 ZNVFXEOJPLPCHE-HNNXBMFYSA-N 390.418 4.222 0 40 GIAB O=C(NCc1cccnc1OC1CCCC1)Nc1cccc(CN2CCCC2)c1 58059511 WQIYITOEQHVQKW-UHFFFAOYSA-N 394.519 4.321 0 40 GIAB O=C(N[C@@H]1CCc2ccccc21)c1cccc(-n2cc(Br)cn2)c1 58429980 VAXPGHZKQNHRQI-GOSISDBHSA-N 382.261 4.052 0 40 GIAB Cn1nc2c(c1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)CCC2 58430057 SRBNIJBYMAAKQR-UHFFFAOYSA-N 380.062 4.170 0 40 GIAB CC(C)(C)c1ccc(OCCCN(C2CC2)S(=O)(=O)c2cccnc2)cc1 58733563 NKOBEMHHZOQIDO-UHFFFAOYSA-N 388.533 4.001 0 40 GIAB Cc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)COc3ccccc3)C2)c1 72358664 STDYWJCBZCDOKM-FQEVSTJZSA-N 387.483 4.237 0 40 GIAB Clc1ccc(CN2CCC[C@@H](c3ccnc(Nc4cnccn4)n3)C2)cc1 72377609 MKDVYAXYKMMTSF-MRXNPFEDSA-N 380.883 4.043 0 40 GIAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(OC(F)(F)F)cc1 77200789 XEHSOASDLGCHOG-UHFFFAOYSA-N 379.378 4.063 0 40 GIAB Cc1cccc(NC(=O)c2oc(-c3ccccc3)nc2C)c1C(=O)N1CCCC1 78899849 NNJAXCVEIMAGER-UHFFFAOYSA-N 389.455 4.447 0 40 GIAB CO[C@H](C)c1noc(CCC(=O)Nc2ccc(Br)cc2C(C)C)n1 89893286 ZYDWXKGRFIBUSL-LLVKDONJSA-N 396.285 4.234 0 40 GIAB Cc1cn2cc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)ccc2n1 95393780 TZRSCQKXMDGWEV-UHFFFAOYSA-N 376.416 4.079 0 40 GIAB Cc1ncsc1CN(C)Cc1cc2c(cc1Br)OCCCO2 95464600 AUAHKWYVFKBAQN-UHFFFAOYSA-N 383.311 4.007 0 40 GIAB COC(=O)C[C@H](CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O 95475888 SROIINAMUBFVLN-ZDUSSCGKSA-N 394.464 4.470 0 40 GIAB Cc1cc(NC(=O)NCCCc2ccccc2Cl)ccc1N1C(=O)CCC1=O 95958903 MXGSZWDGLYNMRP-UHFFFAOYSA-N 399.878 4.056 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1cccc(O)c1 96114481 YHVLHYLNKPYKBS-DENIHFKCSA-N 399.402 4.030 0 40 GIAB biogenic CN1c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C(=O)N2CCCC[C@H]21 97125625 XMYXCTRIZVEPFI-SFHVURJKSA-N 387.842 4.133 0 40 GIAB COCc1ccc([C@@H]2CCCN2C(=O)Cc2cccc(Br)c2)o1 97147881 VVDSOWOSYLNBRQ-INIZCTEOSA-N 378.266 4.095 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@H]2CC(NC(=O)/C=C/c2ccccc2)C3)cc1 100423529 RHWDFPMXDVIGGP-UOSGHKTGSA-N 376.500 4.020 0 40 GIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 102935276 MZLRPXKKFRFKOM-VXKWHMMOSA-N 388.419 4.373 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1cc(=O)[nH]c2ccc(Br)cc12 151148734 FIQXSAAICWIMBH-UHFFFAOYSA-N 383.245 4.032 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1OC 219301990 MVJZUQPUTBVUDT-SFHVURJKSA-N 385.504 4.145 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220530357 RXMOYUQINARCGC-QGZVFWFLSA-N 394.924 4.140 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 222844517 PZWGLIHYPACUTF-MOPGFXCFSA-N 397.935 4.302 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 222980241 IFIPHFWHJIYYIH-NHCUHLMSSA-N 391.544 4.099 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCCc1ccc(C(C)C)cc1 224296494 ZYJBVAZHVHSIDB-UHFFFAOYSA-N 381.925 4.383 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC3CCCC3)cc2)cc1Cl 224970678 UEKSACZDOZEFTH-UHFFFAOYSA-N 395.908 4.495 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225161369 XOQKIWGAANTKMF-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)c1C 225174819 SURBBFOHGXUKDY-UHFFFAOYSA-N 382.485 4.099 0 40 GIAB Fc1cc(Br)ccc1NC(=S)NCCCN1CCCCCC1 225400208 BRWZOWRNCGRKJX-UHFFFAOYSA-N 388.350 4.141 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225651234 OMYBZCRLXJXVIW-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB COc1cc(/C=C/c2nnc(N)o2)ccc1OCc1ccc(F)cc1Cl 226338687 GLYAAUDVUNZAKV-XVNBXDOJSA-N 375.787 4.202 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 245225114 MWBXKBIMQLGHAH-GYPIEGGISA-N 382.548 4.073 0 40 GIAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)c(Cl)cc1O 257332541 XXTYGEXYVOORAS-YCJPRTSOSA-N 393.911 4.073 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)o1 269032340 MSJKWOPWEIMFTN-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CN1CCN(Cc2ccsc2)C[C@@H]1c1nnn2cc(-c3ccsc3)ccc12 306136742 QBQTZZGSDQYXLZ-LJQANCHMSA-N 395.557 4.008 0 40 GIAB COc1cccc([C@H](Cc2cc(C)cc(C)c2)N2C(=O)N3CC4CC3(C4)C2=O)c1 656804307 AQKBTFJNTCJELI-VZQLXNMESA-N 390.483 4.022 0 40 GIAB Cc1onc(-c2ccc(F)cc2)c1C(=O)N1CCC(n2cc(Cl)cn2)CC1 1116515386 JYCBSZNQBUKABV-UHFFFAOYSA-N 388.830 4.116 0 40 GIAB COc1cccc2cc(C(=O)N3CCC[C@@H](COc4ccnc(C)c4)C3)oc12 1775970140 CWHOTQZPHLQIGS-MRXNPFEDSA-N 380.444 4.076 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC 756752 ZZNFDWJKVLIDKT-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB COc1ccc(CNc2ncc(-c3ccc(Cl)cc3)n2C)c(OC)c1OC 819083 HQECLVLVHAEBHG-UHFFFAOYSA-N 387.867 4.378 0 40 GIAB O=C(c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 866018 WHCQOICYHPFYHM-HOTGVXAUSA-N 396.388 4.309 0 40 GIAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccccc1 977645 WDZJHWOJQDIFIZ-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB CN(C)c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1 1421582 PLPYHVJHCZVSOE-UHFFFAOYSA-N 395.256 4.469 0 40 GIAB Cc1ccc(OCCCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 1773876 RHAIXQDNQJWFQS-UHFFFAOYSA-N 378.424 4.355 0 40 GIAB COc1ccc2[nH]c3c(N4CCN(c5cccc(C)c5C)CC4)ncnc3c2c1 2281794 VCXZIOZWSFXQNZ-UHFFFAOYSA-N 387.487 4.063 0 40 GIAB CCOC(=O)c1cnc(Nc2nc(-c3ccccc3)c3ccccc3n2)nc1C 2430460 DWWPKINXNVGKGF-UHFFFAOYSA-N 385.427 4.316 0 40 GIAB O=C(c1cccc(CN2CCC3(CC2)OCCO3)c1)c1ccc(Cl)cc1F 2515250 VBRCNPXIRIDCBH-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)c1ccc2ccccc2c1 2725168 UVSJHNDVCCGTGX-NDEPHWFRSA-N 387.464 4.040 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NC[C@@H](c4ccccc4)N(C)C)cc3c2C1 3292823 NVDRETPNQSBXHU-MWTRTKDXSA-N 375.516 4.325 0 40 GIAB COc1ccccc1C(=O)N(CCN(C)C)c1nc2cc(C)cc(C)c2s1 4359404 FDXSNWMUQFJUEZ-UHFFFAOYSA-N 383.517 4.130 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)s1 4555136 RSRSPWONYMHLKM-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(C(C)C)C2=O)cc1 4738787 BFTHLZKDMWYEKX-SFHVURJKSA-N 399.878 4.223 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 4748195 YKSRORNBSOUINN-HHURGBBESA-N 382.671 4.030 0 40 GIAB Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1C1CC1 4800479 LFCOAFWFSDMESS-UHFFFAOYSA-N 380.517 4.134 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1cccn(Cc2ccccc2F)c1=O 5270356 FDPCGLZAQSEVNG-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB O=C1C[C@@]2(Cl)CN3c4ccccc4C(=O)C[C@@]3(Cl)CN2c2ccccc21 5371579 ZINWVQKEVWANBS-PMACEKPBSA-N 387.266 4.056 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)c1cc(/C=C/c2ccccc2)nc(S)n1 5812786 NMSGLEGFZYMZBB-VOTSOKGWSA-N 391.540 4.490 0 40 GIAB COc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1NC(=O)C(C)C 6357752 CRDQPGHVFZPGGK-UHFFFAOYSA-N 392.455 4.460 0 40 GIAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(OCc2ccccc2)cc1 6636102 YLQNECISHPPMMW-UHFFFAOYSA-N 396.830 4.110 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(NCc2ccccc2)s1 6886366 GHDYTCKRXOIZGA-UHFFFAOYSA-N 384.530 4.498 0 40 GIAB Cc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)[nH]2)C(=O)O)c(C)n1C 7603312 ITAUHGNHESGISX-DHDCSXOGSA-N 388.880 4.298 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCc2ccco2)cc1 8272157 QEKJZPCWRLXRHF-UHFFFAOYSA-N 385.467 4.472 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1C(C)(C)C 8499721 CYAOGIKPWGWDPW-UHFFFAOYSA-N 382.504 4.387 0 40 GIAB CCOC(=O)Cn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21 11667111 GQHYBGNYICWOOM-UHFFFAOYSA-N 384.501 4.387 0 40 GIAB COc1ccccc1CCC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1 12183179 MHHQXSFRDJQCPA-FQEVSTJZSA-N 393.462 4.146 0 40 GIAB O=C(CSc1ncnc2nc[nH]c12)N1c2ccccc2Sc2ccccc21 12249747 TVUYGWJLCVDTPT-UHFFFAOYSA-N 391.481 4.275 0 40 GIAB COc1ccc(Nc2ccccc2NC(=O)c2ccc(-n3cncn3)cc2)cc1 12548883 LEXVQLCNIKOZKK-UHFFFAOYSA-N 385.427 4.272 0 40 GIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)cc1F 12771932 VHSNREBDMTWEBW-UHFFFAOYSA-N 391.855 4.178 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)C4CCCCC4)C3)cc2n1 13225518 VMNXFTDQMWIMRS-HNNXBMFYSA-N 394.441 4.343 0 40 GIAB COc1ccc([C@H]2CC(=O)c3nnc4c(-c5ccccc5)c(C)nn4c3C2)cc1 14164737 SLSJOJCRSCWOPC-QGZVFWFLSA-N 384.439 4.021 0 40 GIAB O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15414938 BNQVKTFIULCFHZ-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB Cc1ccc2c(Cl)c(C(=O)N3CCN(CCc4ccccn4)CC3)sc2c1 15833191 YXBQRQUUSYJRSD-UHFFFAOYSA-N 399.947 4.259 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 15953718 LWQHKEIAYIBFPQ-JCTONOIOSA-N 395.499 4.212 0 40 GIAB biogenic O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cccc(Cl)c1Cl 16543443 TZZMXSWDHIKZJV-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB O=C(C[C@H]1C(=O)N(C2CCCCC2)c2nc3ccccc3n21)Nc1ccccc1 19817401 DCQLCGYYXRIZRW-FQEVSTJZSA-N 388.471 4.286 0 40 GIAB CCOc1ccc(CCC(=O)Nc2cccc(C(=O)OC)c2C)cc1OCC 20038019 HHNLOBDNCAGPEV-UHFFFAOYSA-N 385.460 4.150 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN2CCc3ccccc32)cc1 20458370 HCQNCVABVYFJGO-UHFFFAOYSA-N 386.451 4.273 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)c(Cl)c1 20458738 USVJMTGJYCMNTN-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccccc1 20633686 MNQCCVQMPALAMV-UHFFFAOYSA-N 375.407 4.054 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cc2c(F)cccc2s1 22226519 BRMVELCHSPUEAW-UHFFFAOYSA-N 379.420 4.281 0 40 GIAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccco1 23175862 IHTZICFISFAVAO-FQEVSTJZSA-N 397.434 4.486 0 40 GIAB CC(C)(CNC(=O)c1ccc(Br)s1)N1CCc2ccccc2C1 25897738 HMJBNGJVDLAKBX-UHFFFAOYSA-N 393.350 4.077 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1N1CCCCC1 27025526 ZXWZVYZXUFUEEF-UHFFFAOYSA-N 394.408 4.232 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccccc2C)N2CCCCCC2)cc1 27741366 FYKUARNTNXVGLU-QFIPXVFZSA-N 380.532 4.416 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 28651741 GSGGWVCDNTYNAK-JOCHJYFZSA-N 398.506 4.277 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(-c2ccccc2)cc1 29098667 OZKMJCMEERBRIP-OAHLLOKOSA-N 384.435 4.070 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1sc2nc(C3CC3)nc(C)c2c1C 32908074 MPNCBOBORXVPTJ-UHFFFAOYSA-N 381.457 4.224 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cc(=O)c3ccccc3o2)c2cccs2)CC1 33028230 SQIWDJXJBLNYFC-KRWDZBQOSA-N 396.512 4.058 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccc(Cl)cc2)cc1 36092262 APHRIKPQAZBISP-LOHFZDIYSA-N 379.843 4.231 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)NC4CCCC4)CC3)nc12 38551143 GYOLGGYULRGTCG-UHFFFAOYSA-N 378.929 4.032 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3cccc(C)c3)cs2)cc1OC 39576515 ZKORWVAGIPBUKK-UHFFFAOYSA-N 383.469 4.422 0 40 GIAB COc1ccc2c(CC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)coc2c1 40051524 QBNRKSDEDBWJLT-UHFFFAOYSA-N 389.455 4.266 0 40 GIAB CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 40103897 AVCDXKOSTXFYDU-UHFFFAOYSA-N 395.503 4.324 0 40 GIAB O=C(NCC1CCN(Cc2ccsc2)CC1)c1ccccc1C(F)(F)F 43971862 LERZSCPTJMEFQE-UHFFFAOYSA-N 382.451 4.409 0 40 GIAB O=C(Cc1nc(-c2ccc(F)cc2)cs1)Nc1ccc2c(c1)OC(F)(F)O2 48333021 VXAWLGYFADPEHW-UHFFFAOYSA-N 392.358 4.452 0 40 GIAB COc1ccccc1NC(=O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 48362556 WCOBBGWRLFIEPF-UHFFFAOYSA-N 393.418 4.408 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)N[C@@H]1CCOc2c(Cl)cccc21 56805640 HZDIRMRLWZSYKE-CRAIPNDOSA-N 379.932 4.117 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1 57406074 GWFBDRKYCCWZQL-AWEZNQCLSA-N 378.303 4.143 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)Nc1ccccc1N1CCCCC1 57848353 YMAWLUFXOMHTEX-UHFFFAOYSA-N 399.491 4.024 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccnn3C3CCCCC3)C2)cc1 58062974 ZERGIFCFXRLUMP-IBGZPJMESA-N 394.519 4.188 0 40 GIAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ccc(Br)cc1 58130598 SVCLLHWRSYLULM-WFASDCNBSA-N 397.313 4.026 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(N)ccc2Cl)c(C)n1CCC(C)C 58154221 PHOCZAHGSBXKNR-UHFFFAOYSA-N 376.884 4.426 0 40 GIAB CCOc1ccc(C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)cc1OCC 58179463 OYVAROHDNMCWHT-FXAWDEMLSA-N 382.504 4.049 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(N4CCOCC4)cc3)n2)cc1 58325511 OZZXDGZRSMJYAX-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB Clc1ccccc1CNC1(Cc2cc(COc3ccccc3)on2)COC1 67898143 RAJORCVCIHVHPY-UHFFFAOYSA-N 384.863 4.008 0 40 GIAB biogenic,in-vitro COc1ccc(CNC(=O)c2sc(NC3CCCCC3)nc2C)c(OC)c1 71326687 JCDBLYCHVDOWSD-UHFFFAOYSA-N 389.521 4.143 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2cccc(-n3ccnc3C(C)C)n2)C1 72379047 SGVQTCGONCUHCW-MRXNPFEDSA-N 395.532 4.175 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)c(C)cc1Br 72414270 WOMZGPYYTISVSK-UHFFFAOYSA-N 391.290 4.415 0 40 GIAB CN(C)CC1CCC(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1 89314209 BHGZWOOUGCDNND-UHFFFAOYSA-N 384.495 4.255 0 40 GIAB Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccc(SC(F)F)nc2)c1 89611945 DMNCHKMUEDBPBS-UHFFFAOYSA-N 377.416 4.084 0 40 GIAB COCC[C@H](NC(=O)c1cc(Br)cn1C(C)C)c1ccc(C)o1 95465864 UFUHHTQAXNBUNV-AWEZNQCLSA-N 383.286 4.241 0 40 GIAB Fc1cccc(-c2ccc3nc(C4CCN(Cc5nccs5)CC4)nn3c2)c1 96038198 YQBHKKMPRWDEOR-UHFFFAOYSA-N 393.491 4.372 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@]2(C[C@H](Oc3ccccc3)CO2)C1 96073637 WVPNSFMSDLDCEX-NZQKXSOJSA-N 376.456 4.011 0 40 GIAB Cc1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nc(N2CCCCC2)n1 96121104 BMALAEFITXMOFM-UHFFFAOYSA-N 393.413 4.116 0 40 GIAB O=C(CCSc1ccccc1)NCCn1nc(-c2ccncc2)cc1C1CC1 96121661 NADDVVRENNHPSG-UHFFFAOYSA-N 392.528 4.121 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1)c1cccc(F)c1 100426048 MVAHLMJYHPGQAL-PMACEKPBSA-N 381.451 4.173 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccccc1)c1cccc(F)c1 100426871 FUADNMPSOYNELF-WOJBJXKFSA-N 397.519 4.338 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cn1 100765681 JJQMNJMMWXXYQU-OALUTQOASA-N 387.524 4.132 0 40 GIAB O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 101974464 CEZHKGMCOSMLSG-CGLKMFGOSA-N 383.831 4.268 0 40 GIAB CC(C)(C)SCCNC(=O)CSCc1ccc(Br)cc1 113932785 DUMHSEYOFATAGC-UHFFFAOYSA-N 376.385 4.330 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 222396621 IUHTUCVPLXPUNR-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 222932542 OWYPQAWEYHNOGC-QHCPKHFHSA-N 394.559 4.220 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 222958509 BIJZHWKTKRFMJG-VQTJNVASSA-N 380.517 4.297 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223842336 SJZPQPCWOAOSCJ-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCOC(=O)c1ccc(C)c(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c1 224719857 SQIICWXTQJRYQJ-UHFFFAOYSA-N 381.881 4.040 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3ccccc3)o2)c(OC)c1 224865728 MTDKQKZNLHQAFS-OAHLLOKOSA-N 380.444 4.169 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108261 PRKHTUUIRJWKNI-GOSISDBHSA-N 384.501 4.496 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 225190405 GHMRIAKWMRKGKX-LJQANCHMSA-N 398.522 4.319 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2ccccc2Cl)c1 225296800 MFJSREDZFHDICH-UHFFFAOYSA-N 394.949 4.346 0 40 GIAB CN(C)C(=O)c1sc2nc([C@@H]3CCCCN3C3CCCCC3)ccc2c1N 257203075 AOOVYXDLTFPWCY-KRWDZBQOSA-N 386.565 4.440 0 40 GIAB O=C(N1CCC[C@@H](Cc2cccnc2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257333678 YCPLTLYDVOHEQG-IBGZPJMESA-N 398.934 4.265 0 40 GIAB CCc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 408705148 YWTVLRNPTKLKBQ-UHFFFAOYSA-N 394.496 4.330 0 40 GIAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccccc3OC)n2)cc1 409387064 ZFVONLZEQUHDPZ-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCc2[nH]nc(-c3ccc(C)cc3)c2CC1 585110356 JWLWBJSVWHDGEQ-UHFFFAOYSA-N 395.890 4.288 0 40 GIAB Cc1ccncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)C1C[C@@H]2CC[C@H](C1)N2C 614560436 DUNKTQUJFDBWKW-GFRZGBIPSA-N 397.950 4.316 0 40 GIAB Cc1ccccc1Oc1cc(F)cc(F)c1NC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 626618154 IYEHUWQFMYNCSO-GQWAEJPESA-N 388.414 4.443 0 40 GIAB Fc1ccc([C@H](Cn2cnc3ccccc32)N[C@H]2CCCn3ccnc32)cc1 655707938 BHGOTOAXWBHYJF-PMACEKPBSA-N 375.451 4.238 0 40 GIAB CCN(CC)CC[C@@H](C)Nc1nc(C)cc(NCCc2c[nH]c3ccccc23)n1 1501015460 UOHKTKNJIBFLOC-QGZVFWFLSA-N 394.567 4.453 0 40 GIAB O=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccncc1 1557950959 WPHUJGOUOZPWGC-LJQANCHMSA-N 386.373 4.231 0 40 GIAB Cc1nccn1CCCC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615125641 FUYAPZMYWYEDEN-QHCPKHFHSA-N 398.526 4.161 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)o2)c1 929474 CQXXEWKBMRUIDB-OAHLLOKOSA-N 379.485 4.423 0 40 GIAB CCOc1ccc(Oc2c(C)oc3cc(O[C@@H](C)C(=O)O)ccc3c2=O)cc1 941306 OEHQEASJPCRGBM-ZDUSSCGKSA-N 384.384 4.144 0 40 GIAB biogenic CC1(C)C[C@@]2(C[C@@H](c3ccccc3Cl)Oc3cc(O)ccc32)NC(=S)N1 1085807 NEPHEOXASRSHLW-FXAWDEMLSA-N 388.920 4.411 0 40 GIAB COc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1 2468509 WPMOQEWUHPBHGT-CRAIPNDOSA-N 389.249 4.227 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1C[C@@H]1CCCO1 3052102 SCQLVYQNYYZXHS-HNNXBMFYSA-N 388.439 4.146 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Nc2ccc(I)cc2)c1 3325234 UBBBGACJBDZLKM-GFCCVEGCSA-N 380.229 4.039 0 40 GIAB COc1ccc2nc(SCC(=O)Nc3ncc(Cl)cc3Cl)[nH]c2c1 4252259 QEXASZBDVBOHRA-UHFFFAOYSA-N 383.260 4.004 0 40 GIAB CC(C)CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 4354010 DCHUINAAZYOALT-UHFFFAOYSA-N 380.400 4.398 0 40 GIAB CCc1cc2ccccc2nc1SCC(=O)Nc1ccc(NC(C)=O)cc1 4849222 RWKIWKAQOLAMDE-UHFFFAOYSA-N 379.485 4.486 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1 5036692 RYWHYFISCPMFSS-UHFFFAOYSA-N 395.528 4.482 0 40 GIAB O=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)C12CC3CC(CC(C3)C1)C2 5157654 LMLQTJBZTFAFEP-GEKIZBAUSA-N 394.298 4.309 0 40 GIAB C[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@H]1CCCc2ccccc21 5508442 ZDQIGMSUGRAJDS-DJJJIMSYSA-N 389.854 4.147 0 40 GIAB COc1ccc(-c2c(-c3ccc(OC)cc3O)nc(N)nc2C(F)(F)F)cc1 5576975 MEOYBBYQUHNROV-UHFFFAOYSA-N 391.349 4.134 0 40 GIAB biogenic O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5936445 AZWZIEDTUSTRDA-UHFFFAOYSA-N 382.813 4.250 0 40 GIAB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2O)C(=O)N1C(C)C 6324844 OCXVASNYKUQDMU-QWTILCQQSA-N 383.311 4.244 0 40 GIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc(F)c1)c1ccccc1 6581381 WBTRWIKYYNWLQC-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(Oc2ccccc2)cc1 7919457 MWZFUUYMAUDUOK-UHFFFAOYSA-N 393.468 4.243 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(C)c1 7939999 OOWIHYIRCWDVTN-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3N3CCOCC3)ccc2c1 7986088 JDVRSMPHQNAIJV-KRWDZBQOSA-N 390.483 4.427 0 40 GIAB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 8022449 KHFWBQKBOICCGC-FQEVSTJZSA-N 397.446 4.219 0 40 GIAB CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(C)c(C)sc3nc12 8548674 NHMDFWBENVXRBK-UHFFFAOYSA-N 396.493 4.185 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)c1 8664955 HWVODSDRCJWDEK-OAQYLSRUSA-N 398.418 4.260 0 40 GIAB Cc1cccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 9137808 ONOWOAOKIZQUSV-UHFFFAOYSA-N 384.435 4.110 0 40 GIAB COc1ccccc1C(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 9380113 HFONZTPYPSKGSF-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB Cc1ccc(-c2nnc3sc(-c4ccc(Cl)c(Cl)c4)nn3c2=O)cc1 9477075 QNDOCNBUTXDATD-UHFFFAOYSA-N 389.267 4.495 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3)C[C@@H]21 10214290 KSPRUWHFUJMEQA-FQEVSTJZSA-N 377.488 4.051 0 40 GIAB COc1ccc(C2(O)[C@H]3CCC[C@@H]2CN(Cc2cccc4ncccc24)C3)cc1 12238595 KDUIRESGIVDBNG-KEVCNVLYSA-N 388.511 4.363 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)C2CC2)cc1 12435511 VBMCSKMHDFTBEY-UHFFFAOYSA-N 379.243 4.359 0 40 GIAB Cc1cc(C)c2nc(SCC(=O)Nc3sccc3C(N)=O)cc(C)c2c1 12541949 JHWFNJPGNKWAID-UHFFFAOYSA-N 385.514 4.051 0 40 GIAB C[C@@H]([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649464 MEKIPVHGUGHMCC-APPDUMDISA-N 393.361 4.177 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cc2)cc1 12772063 KKVNRFSVKRZTOR-WIYYLYMNSA-N 382.485 4.180 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12793481 UIEYHGBXURJLKC-INIZCTEOSA-N 393.361 4.334 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1)c1ccccc1 12822157 ANMCZDKNQJHCIH-UHFFFAOYSA-N 390.424 4.303 0 40 GIAB COc1ccc2c(C)c(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)oc2c1 13576160 GLVCBVYWGSJQMS-UHFFFAOYSA-N 391.345 4.310 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1 13695027 MLHPXIPUSKXGBU-UHFFFAOYSA-N 392.499 4.346 0 40 GIAB O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)NCCCc1ccccc1 15880552 IKQABAZCNWSUCC-UHFFFAOYSA-N 394.500 4.079 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)CC)C1 19498619 XHFRCSKXCRNFFS-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB CCC(CC)C(=O)N1CCC[C@](Cc2ccccc2-c2ccccc2)(C(N)=O)C1 19500129 OQLQTPVEKARSJK-RUZDIDTESA-N 392.543 4.426 0 40 GIAB O=C(CN1CCC(c2ccccc2)CC1)Nc1ccccc1CN1CCCC1 19661244 JPCMEWMOYSFKII-UHFFFAOYSA-N 377.532 4.101 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)cc1Cl 20458407 GUUMTMWHIKDASR-GOSISDBHSA-N 391.851 4.321 0 40 GIAB CC1CCN([C@H](CNC(=O)[C@H]2Cc3ccccc3S2)c2cccs2)CC1 22681495 WUVUZYDPPBWKDP-YLJYHZDGSA-N 386.586 4.354 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2csc(COc3ccc(F)cc3)n2)c1 23074368 HCTSZFCOLLWKCA-UHFFFAOYSA-N 385.420 4.072 0 40 GIAB Cc1c(C(=O)NC2CCN(C(=O)C(C)C)CC2)oc2c1ccc1ccccc12 23131931 SMNHCUGLCKSNAJ-UHFFFAOYSA-N 378.472 4.271 0 40 GIAB CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1Cl 23175110 RKEMJUGQXZUTEX-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB CCCn1nc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)ccc1=O 24041892 HHGUOHQGCHQVEN-UHFFFAOYSA-N 390.468 4.182 0 40 GIAB O=C(COc1cccc(Br)c1)OCc1coc(-c2ccccc2)n1 24278973 VRGLUTKVBIMBKB-UHFFFAOYSA-N 388.217 4.226 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2[nH]c3c(c2c1)CCCC3 25377183 KFOFSMZEBOXHPU-OAQYLSRUSA-N 377.488 4.207 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2c(c1)C(=O)c1ccccc1-2 26232775 HKELVIVROHRRFY-OAQYLSRUSA-N 386.451 4.058 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(CC(=O)C23CC4CC(CC(C4)C2)C3)C1 27571420 JORCBJVBHOXNDR-LOXVZWDBSA-N 380.532 4.123 0 40 GIAB Cc1cccc(-n2c(C)nnc2S[C@@H](C)c2nc(-c3ccncc3)no2)c1 29035402 MHAHNLIITHVIHT-ZDUSSCGKSA-N 378.461 4.182 0 40 GIAB Cc1nc(N(C)Cc2ccc(C(N)=O)cc2)c2c(-c3cccs3)csc2n1 29527840 CFQATGRHPJHXIH-UHFFFAOYSA-N 394.525 4.464 0 40 GIAB CCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2ccccc2c1=O 32323605 XTQOVCWDLHCDNS-UHFFFAOYSA-N 392.484 4.457 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1-c1ccccc1F 32579524 BIFLIIGTCCRNEW-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1 32743462 OBTYYXZETSCLLL-UHFFFAOYSA-N 395.267 4.080 0 40 GIAB O=C1CCc2cc(OCC(=O)Nc3ccccc3-c3cccs3)ccc2N1 32770952 HIPFPJIUUVNQLT-UHFFFAOYSA-N 378.453 4.317 0 40 GIAB Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1 35253635 IDUZPRRZHASGSP-KGENOOAVSA-N 383.403 4.421 0 40 GIAB CC(C)c1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1 35291574 UNCAJAPNKJKXOD-UHFFFAOYSA-N 380.469 4.499 0 40 GIAB Cc1nc(NCc2ccccc2Cl)c2nnn(Cc3ccccc3Cl)c2n1 35315952 YNMSLJREZFOIQF-UHFFFAOYSA-N 399.285 4.497 0 40 GIAB O=C(NCc1cccnc1Oc1cccc(F)c1)c1cc(=O)c2ccccc2o1 40094189 ZFFKLHFTXDJSAF-UHFFFAOYSA-N 390.370 4.049 0 40 GIAB O=C(NC1CCN(Cn2cc(-c3ccccc3)oc2=S)CC1)c1ccccc1 40158204 ZBTJUVQGOINKMY-UHFFFAOYSA-N 393.512 4.329 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc[n+]1[O-] 44956115 ZKZHRPGFMNXKDU-QGZVFWFLSA-N 391.858 4.017 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)CCC(=O)c3cccs3)cc2F)C[C@H](C)O1 46067613 ZWGIXCNYNCENCB-KBPBESRZSA-N 390.480 4.102 0 40 GIAB CC(C)Oc1ccc(NC(=O)c2cccc(I)c2)cc1 48074052 CCKBBLVMDIZEMV-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB COCCCNC(=O)Nc1cc(-c2cccc(C)c2)nn1Cc1ccccc1 58102627 LZQPBOAQKHGCBC-UHFFFAOYSA-N 378.476 4.065 0 40 GIAB O=C(N[C@H]1CCCc2cc(OC(F)F)ccc21)c1cc(-c2cccnc2)on1 58770680 TXMNRZJTNDCOPZ-INIZCTEOSA-N 385.370 4.145 0 40 GIAB CCn1c(C)cc(C(=O)NC2CCN(c3nc4ccccc4s3)CC2)c1C 65926205 JBMIMZACJVROMF-UHFFFAOYSA-N 382.533 4.133 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)NCc2ncc(C(C)(C)C)o2)o1 72309342 WUKAGSHNZVHLSZ-UHFFFAOYSA-N 384.432 4.083 0 40 GIAB CCn1ncc(CN2CCC[C@H](c3ccc(Nc4cccc(C)n4)cn3)C2)c1C 72353352 XPGASFOYWIJKOK-IBGZPJMESA-N 390.535 4.433 0 40 GIAB CCc1nc2cccnc2n1[C@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1 72366019 BOQLKRFBHJQHFN-HNNXBMFYSA-N 393.878 4.216 0 40 GIAB COc1cccc2c1ccn2CCC(=O)Nc1nc(-c2ccccn2)cs1 72405592 ZCMLYWANXZZUHW-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB COc1ccc(CNC(=O)NC[C@@](C)(O)c2ccc(-c3ccccc3)cc2)cc1 77184422 ZIRFNTDTUARCTN-XMMPIXPASA-N 390.483 4.069 0 40 GIAB O=C(Nc1ccc(I)cc1F)c1ccccc1Cl 84847318 FBUPAELZMHJFAF-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB COc1ccc2c(CSc3nnc(C)n3-c3cccc(C)c3)cc(=O)oc2c1 89686128 LPWLAYGNVCKBNR-UHFFFAOYSA-N 393.468 4.291 0 40 GIAB Cc1cc(C)cc(-n2c(SCc3ccnn3C)nc3ccccc3c2=O)c1 95452314 JTCNQTSLHKRPRY-UHFFFAOYSA-N 376.485 4.028 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ccc(-c2cccs2)n1 96103849 DZDWDBGISSBOKC-UHFFFAOYSA-N 389.908 4.239 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@H]2CCC(C)(C)C[C@@H]2C)cc1C 97011853 WKNULBMHGIEMQR-HOCLYGCPSA-N 381.542 4.093 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)c1ccccc1)C(=O)O 98043866 AMTHPOXIVDHMLZ-QGZVFWFLSA-N 387.501 4.487 0 40 GIAB Cc1oc(-c2cccs2)nc1CS(=O)(=O)C[C@@H](O)c1ccccc1Cl 98151385 UTNFVRRESPSOTQ-OAHLLOKOSA-N 397.905 4.013 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)c1 100426559 USJAZOUPZHQXJE-SFTDATJTSA-N 395.478 4.482 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 107135834 DPXDGOZECKGUTJ-ULQDDVLXSA-N 389.927 4.233 0 40 GIAB Cc1noc(C)c1CN1CCC2(CC1)C(=O)N(c1ccoc1)c1ccccc12 107465607 NKUIHRCMJYMELW-UHFFFAOYSA-N 377.444 4.097 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)CSc2ccc3ccccc3c2)CCC[C@H]1C 108330647 FJCSVQZUHSWFGM-GUXCAODWSA-N 385.529 4.416 0 40 GIAB O=C(N[C@@H]1COc2ccccc2C1)N1CCC(c2c[nH]c3ccccc23)CC1 195649245 PEDYEOMEEIMIES-SFHVURJKSA-N 375.472 4.061 0 40 GIAB COc1cccc2cc(C(=O)N3CCS[C@H](c4ccccc4)CC3)c(=O)oc12 211143463 QPFGNUIJAMVVQN-IBGZPJMESA-N 395.480 4.122 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1ccc(C)c(C)c1)CC(C)(C)O2 219518987 CCXDGKIEWWLQGF-JXFKEZNVSA-N 383.488 4.498 0 40 GIAB CCOc1cc2c(cc1[C@H]1[C@H](c3ccccn3)N=C3SC[C@@H](CC)N31)OCO2 222650847 IURPESXPDIBJPM-CWVNLOTRSA-N 397.500 4.188 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCCCCC3)cc2)c1 224031847 OMXSFKQXFIWDGK-UHFFFAOYSA-N 380.532 4.488 0 40 GIAB Cc1cc(C(=O)Nc2cccc(F)c2)ccc1N(C)S(=O)(=O)c1ccccc1 224193263 IBTBJRAPTCVWLG-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224683312 BVVGLAGEHVLJJU-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)NCc1ccccc1 224874569 HINUFNDTVGGYKA-UHFFFAOYSA-N 385.261 4.353 0 40 GIAB CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(SC)cc1 224991912 BSSMUBSPPVRVJE-UHFFFAOYSA-N 399.921 4.064 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225651092 XXOMUBTYGMDQDR-GCJKJVERSA-N 376.541 4.331 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc(C)c(OC)cc2C)cc1 225731593 PCMRPFQCXLVFEJ-LJQANCHMSA-N 391.533 4.386 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCC[C@H](C)C1 225831587 GQNLEWOLLQWNRV-KSFYIVLOSA-N 391.508 4.432 0 40 GIAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1ccccc1F 226288056 REKDIDZKASLDCC-UHFFFAOYSA-N 376.387 4.247 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccccc1F 408595345 IDITZPAJESLICA-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB COc1ccc(Br)c(C(=O)N2CCC(Oc3ccsc3)CC2)c1 575618226 FRITZMYEIJWVMM-UHFFFAOYSA-N 396.306 4.203 0 40 GIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1OCC1CCC1)c1ccncc1F 585080017 UIYRDGMCPQEJOQ-LBPRGKRZSA-N 398.887 4.093 0 40 GIAB CCOc1ccc(NC(=O)Cc2noc([C@@H]3CCc4cc(C)ccc4O3)n2)cc1 585084158 AUZQSFAVXHFXOE-IBGZPJMESA-N 393.443 4.024 0 40 GIAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)OC3CCCC3)CC2)C1=O 585105751 ILHOOZIBVWEWQQ-UHFFFAOYSA-N 384.520 4.141 0 40 GIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2cccnc2)ccc1=O 585219902 XDSMUEYKOGNVTN-QGZVFWFLSA-N 396.450 4.172 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)CC3CCCC3)CCO2)n1 585261334 HHHCMLUEDQEEQF-HXUWFJFHSA-N 383.492 4.088 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@H]2CCCN2C(=O)/C=C/c2ccco2)n1 643586479 GUJUYDGWBHSWHN-JBVUFVISSA-N 389.459 4.202 0 40 GIAB CC(C)c1nn(-c2ccccc2)cc1CNC(=O)N1CCC(c2ccon2)CC1 664426119 RHNBFAXBOQFJOW-UHFFFAOYSA-N 393.491 4.073 0 40 GIAB COc1cccnc1CC(=O)N[C@@H](C)c1sc(-c2ccc(F)cc2)nc1C 684873035 DHBXZDOHTLZAHV-LBPRGKRZSA-N 385.464 4.081 0 40 GIAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(OC)c(Cl)c3)c(N)c12 794558 GNHYUBDRGOZRRA-UHFFFAOYSA-N 391.880 4.248 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccc(Cl)cc1Cl 869806 WNCAGSVAFPZSPC-UHFFFAOYSA-N 378.181 4.336 0 40 GIAB CC(=O)Oc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 911915 ZYCLDQGIVXRHHE-UHFFFAOYSA-N 388.379 4.378 0 40 GIAB biogenic COc1ccc(-c2nc(C(=O)Nc3ccc(F)cc3F)cs2)cc1OC 1385525 RTRGZIPPTCMMIN-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1cccc(OC)c1OC 1426136 CRTMMFSRDMXNDQ-JOCHJYFZSA-N 390.439 4.484 0 40 GIAB COc1ccc(/C=C(\NC(=O)c2ccccc2OC)C(=O)OCCC(C)C)cc1 2246823 FYRKFYMREFKMLY-HKWRFOASSA-N 397.471 4.064 0 40 GIAB Cc1cccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2C)c1 2658928 OSHFQDALDSQYBX-UHFFFAOYSA-N 375.852 4.298 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21 3226817 FLZHNCZACSUUIV-UHFFFAOYSA-N 387.863 4.020 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)n1C 3304355 LGOXZMRVGXRHRS-AOMKIAJQSA-N 398.576 4.310 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCc2ccccc2C1 3357288 SNLPVEHFDLHZRX-VAWYXSNFSA-N 375.447 4.226 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 3479009 LOQWYARNBDCOAM-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1sc2ncnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)c2c1C 4194999 XWHXDCAHTUWYOT-UHFFFAOYSA-N 387.574 4.485 0 40 GIAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12 4292209 YOMJNINTLTWJPP-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccccc3)s2)cc1OC 4347008 YTPDOIHPZMPZCC-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1 4778556 DFZNOIFYKUIKCV-QFIPXVFZSA-N 394.515 4.332 0 40 GIAB aggregator COc1cc(OC)c(OC)cc1/C=C/c1ccc2cccc(OC(C)=O)c2n1 4913092 PUAYKEHWYFRTBE-PKNBQFBNSA-N 379.412 4.356 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(Br)o1 4947058 BEEZZSVEOLDRHB-MBNYWOFBSA-N 387.270 4.203 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)cc1 5269862 JLHNCOHESUEMQH-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)NC2CCCCC2)n1 6464007 JFXMYDKFOCKAHT-NSHDSACASA-N 394.928 4.063 0 40 GIAB CC(C)c1ccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1 6624239 JCDWUGIWKGKERD-UHFFFAOYSA-N 383.444 4.277 0 40 GIAB biogenic COc1cc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc(OC)c1OC 6747514 KLJFUJDPAHUEDB-UHFFFAOYSA-N 399.418 4.287 0 40 GIAB CCc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nc3ccccc3c2=O)cc1 6790570 DONIXRWHFBHIDJ-UHFFFAOYSA-N 389.480 4.251 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1ccco1 6935844 GTPMBTDJWBKUEK-AWEZNQCLSA-N 381.457 4.182 0 40 GIAB CN(Cc1ccsc1)C(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1 7087614 DWBVZZHSYVJEOE-UHFFFAOYSA-N 389.473 4.431 0 40 GIAB COc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1Cl 7387478 MDOWGSZTFJITKG-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 7881459 YKLOYLGPOLJZFE-WBVHZDCISA-N 399.874 4.124 0 40 GIAB CC(C)Nc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1 8132354 ZGMPNXOIEWGFAE-UHFFFAOYSA-N 377.322 4.396 0 40 GIAB Clc1ccc(-c2csc3ncnc(Sc4nnnn4C4CC4)c23)cc1 8230034 ZGSLTPHRQMMSRM-UHFFFAOYSA-N 386.893 4.484 0 40 GIAB C[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Cl)cc1 8315038 ISLNYEYBVCTOKK-CYBMUJFWSA-N 397.858 4.191 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@H]1CCCc2ccccc21 8726875 ZTRRAGMOGZVAHT-FQEVSTJZSA-N 376.504 4.020 0 40 GIAB CCOc1cc(C=O)ccc1OCCCSc1nnc(C(C)(C)C)n1CC 8731787 QYPOTDWNWXZJGD-UHFFFAOYSA-N 391.537 4.368 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3cccc(OC)c3o2)sc2c1CCCC2 8960532 XJYBEBXDCWLQSA-UHFFFAOYSA-N 385.441 4.421 0 40 GIAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1csnn1 9250837 UYQVACHMBOHVAI-UHFFFAOYSA-N 383.816 4.421 0 40 GIAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(COc4ccccc4)nc32)cc1 9341369 KAUHUQCXLSLKRA-UHFFFAOYSA-N 399.454 4.273 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1SCc1cccs1 9613588 SPAWPKGRNOVCHF-UHFFFAOYSA-N 381.482 4.462 0 40 GIAB CCOc1ccccc1/C=C/C(=O)N1CCC(C(=O)c2ccc(OC)cc2)CC1 9984418 WCWDXAUCBCVTGB-JLHYYAGUSA-N 393.483 4.229 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(Cl)cc(Cl)c1 10900730 CYUVKJAXAGTWTP-UHFFFAOYSA-N 379.287 4.102 0 40 GIAB COc1ccccc1CNC(=O)CCS[C@@H]1CCc2ccccc2N=C1O 11865959 VYXPGYASWLOXRW-LJQANCHMSA-N 384.501 4.038 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cc(F)ccc3Br)cnc21 12798770 LNZSGBABLSGZLK-UHFFFAOYSA-N 377.217 4.166 0 40 GIAB CC(=O)c1cccc(OCC(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c1 12858395 SNDPMWCMGVKQKA-QGZVFWFLSA-N 375.877 4.275 0 40 GIAB Cc1c(C(=O)NCC2CCCCC2)cnn1-c1ccc(Br)cc1 12915073 LNKZAHQLDXMMPU-UHFFFAOYSA-N 376.298 4.253 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12977793 JXGIQLOEKAEVPI-ZNKOEICNSA-N 380.532 4.449 0 40 GIAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)[C@@H](C)Oc1ccc(C)cc1 13005580 IAWDZZOYNWXFCM-LLVKDONJSA-N 382.243 4.494 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 13715637 ZNZXYIBXRSRXNS-LJQANCHMSA-N 392.496 4.132 0 40 GIAB COC(=O)c1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1 13992685 KFKLHUYTJGCNPN-UHFFFAOYSA-N 395.547 4.180 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 14235363 NQFBGKDRVRSVDX-KRWDZBQOSA-N 381.501 4.278 0 40 GIAB O=C(CCNC(=O)c1ccccc1)Nc1nc(-c2ccccc2Cl)cs1 14375393 BBCJXFCUIVIZCL-UHFFFAOYSA-N 385.876 4.222 0 40 GIAB CN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2cn3ccccc3n2)cc1 15502343 HQNYRJSNVUBURR-JOCHJYFZSA-N 384.439 4.110 0 40 GIAB CCOc1cc2c(cc1OCC)CN(Cc1nc(-c3ccc(C)cc3)no1)CC2 16418681 FBXHFENOHZXCGY-UHFFFAOYSA-N 393.487 4.401 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(OC)c1 17920281 PBRQSUIFEIFBIC-CYBMUJFWSA-N 379.909 4.496 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)c2ccc(C)nc2)cc1OC 19214958 HXDSWIDFZHECAD-UDKICSLYSA-N 380.488 4.109 0 40 GIAB CSc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(OC(F)F)cc2)cc1 19534791 WAWKJICFHLUZAZ-CYBMUJFWSA-N 380.460 4.469 0 40 GIAB O=C(CSCc1ccccc1Br)N1CCc2ccccc2C1 20238148 ONBYPXLOOSWZSH-UHFFFAOYSA-N 376.319 4.267 0 40 GIAB O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1Cc1ccccc1Br 20494996 XLVYJRREASINOO-DHDCSXOGSA-N 390.258 4.391 0 40 GIAB CN1CCN(CC[C@]2(c3cccc(C(F)(F)F)c3)CCOC(C)(C)C2)CC1 20588831 ITHWYVODEWLLHV-FQEVSTJZSA-N 384.486 4.170 0 40 GIAB CCCn1c(NC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)nc2ccccc21 21597515 WDIOUZBNQMZRBP-HXUWFJFHSA-N 392.503 4.148 0 40 GIAB O=C(Nc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)cc1)c1ccco1 23021325 QCUQJEZKSXXNAS-OALUTQOASA-N 378.403 4.091 0 40 GIAB C[C@H](OC(=O)c1ccccc1SC(F)F)C(=O)N1CCc2ccccc21 23223848 PTBRFTUFAABGRS-LBPRGKRZSA-N 377.412 4.136 0 40 GIAB COc1ccc(CCC(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1 24986690 JFDQOWFABXUHIC-XMMPIXPASA-N 385.467 4.410 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nccn2-c2cccc(C)c2)cc1 26046676 KQGLXYHGVGBHPQ-INIZCTEOSA-N 393.512 4.353 0 40 GIAB COc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)NC1CCCCC1 27526392 TYZONAMXKHNUPV-UHFFFAOYSA-N 397.523 4.062 0 40 GIAB O=S(=O)(NCc1cccs1)c1ccc(Br)c2ccccc12 28295932 GADSTTAWOKMDQM-UHFFFAOYSA-N 382.304 4.142 0 40 GIAB COc1ccc(N[C@H](C)C(=O)Nc2ccc(C)cc2Br)c(OC)c1 28795702 WPYXLCMFLVYUPK-GFCCVEGCSA-N 393.281 4.214 0 40 GIAB COc1ccc(C(=O)N[C@@H](C(=O)N[C@@H](C)c2cc(C)sc2C)C(C)C)cc1 31951646 FMTYSWRGCSWYJT-IFXJQAMLSA-N 388.533 4.005 0 40 GIAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)c(C)c1 32072133 IYAPGGLXSSFMCX-OAQYLSRUSA-N 397.906 4.386 0 40 GIAB Cc1nc(C(=O)N(C)[C@@H](C)c2cc3ccccc3o2)nn1-c1ccc(F)cc1 32753957 KBFCSGYUOUSGRJ-ZDUSSCGKSA-N 378.407 4.294 0 40 GIAB Cc1ccc2c(c1)c(O)nc1c(C(=O)NCc3ccccc3)sc(=S)n12 33251560 CUCLNWAUBYRZON-UHFFFAOYSA-N 381.482 4.223 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1 35840376 HITUPGPATWLBFM-UHFFFAOYSA-N 385.870 4.274 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl 38754545 HCAXEELZEQQQOQ-UHFFFAOYSA-N 389.860 4.471 0 40 GIAB Cc1ccc(NC(=O)N(C)Cc2ccccc2)cc1I 40103609 HFXDRQQDZDDUEL-UHFFFAOYSA-N 380.229 4.264 0 40 GIAB CCCCCCn1ccc2nc3nc(C)nn3c(-c3cccc(OC)c3)c2c1=O 40398490 SAHDCIISRMXAPY-UHFFFAOYSA-N 391.475 4.004 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1 48478350 XWRTVCGUBONLCI-UHFFFAOYSA-N 383.438 4.118 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccc(OC)c(O)c1)NC2 55214731 NJPVIOQQGAERBP-QHCPKHFHSA-N 394.471 4.182 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2cccc(Cl)c2)c(-c2cccc(Cl)c2)n1 57526804 AFUSIUZPWRULCP-UHFFFAOYSA-N 388.254 4.164 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1nc(-c2cc(C)oc2C)cs1 58406995 HENHIPFYMFUJAF-UHFFFAOYSA-N 394.456 4.467 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)NC1CCCCC1 59341433 URICSUDLCALZMS-UHFFFAOYSA-N 382.460 4.019 0 40 GIAB Cc1noc(C)c1COc1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc1 71282261 SCPQFHZSCIOBLI-INIZCTEOSA-N 396.447 4.065 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)N2CCC[C@@H]2c2cccn2C)C[C@@H](C)O1 71942514 JYNQOTYXSMCKHY-LLGFUMIMSA-N 382.508 4.008 0 40 GIAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(F)ccc1Cl 72330068 FYESTWKIUMQEEG-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CC(C)[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)c1nnc2n1CCC2 79063677 LLDZZQBNYLRHPG-IBGZPJMESA-N 385.475 4.039 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)N[C@H]1CCCOc2ccc(F)cc21 84393020 DQXZENSWOPMHLF-INIZCTEOSA-N 383.341 4.253 0 40 GIAB O=C(NCCOc1ccccc1)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1 90613869 QUKVYXIIZZWXJG-SFHVURJKSA-N 395.286 4.155 0 40 GIAB O=C(Nc1cccc(CCN2CCCC2)c1)c1ccccc1OC[C@@H]1CCCO1 95455894 MPRUKSXPUKAVGB-NRFANRHFSA-N 394.515 4.135 0 40 GIAB COCCCNCc1cnc(C)c2oc(-c3cc(=O)oc4cc(C)ccc34)cc12 95475774 BQCNWEJHFFYMNG-UHFFFAOYSA-N 392.455 4.344 0 40 GIAB COCc1nc(-c2ccc(NC(=O)c3cccc4c3ccn4C(C)C)cc2)n[nH]1 95476694 ABXLIOVLXSCWKO-UHFFFAOYSA-N 389.459 4.406 0 40 GIAB CCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cn1 95947559 MJRYMYGRSAHJOK-UHFFFAOYSA-N 396.468 4.310 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2cccc(Br)c2)CC1 100809391 FKLGTIIKOHKWRT-IYBDPMFKSA-N 383.330 4.375 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)c1 100837905 MIIQIGDVJVVLPG-FKBYEOEOSA-N 384.435 4.046 0 40 GIAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2ON1c1ccccc1 101130379 KQRUZMIDWXROHC-ZRBLBEILSA-N 398.462 4.042 0 40 GIAB CCOc1ccc(C(=O)N[C@H]2CCN([C@H](C)c3ccccc3)C2)cc1OCC 106135292 OYVAROHDNMCWHT-XLIONFOSSA-N 382.504 4.049 0 40 GIAB Cc1ccccc1-c1noc(CCC(=O)Nc2cccc(Br)c2)n1 169890231 SHPKQZHELWJTTI-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CCOc1cc(C(=O)N(C)C)ccc1NCc1ncc(-c2cccc(F)c2)o1 178552498 SVLWSNLHBYOSFD-UHFFFAOYSA-N 383.423 4.193 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219328064 MBNIIVCNQULZRR-OALUTQOASA-N 387.451 4.410 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222746598 QMNJOHJJDLANTR-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223312860 WGDGVPBSBNMMQS-NRFANRHFSA-N 398.522 4.399 0 40 GIAB C[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 224108068 LTGGJOMSBHUQTI-UVQUFPMPSA-N 383.875 4.080 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(Br)cc1 225580765 VIHFVTBVGTZOEW-INIZCTEOSA-N 384.387 4.390 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1)C1CC1 225672155 DOOYCVOGEWQIFB-FDDCHVKYSA-N 388.552 4.474 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)Nc1cccc(Br)c1 225799455 RKQAIKOXIRUACW-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1C(F)(F)F)CCCC2 225800123 WYCQONGRAMWBOF-UHFFFAOYSA-N 385.407 4.394 0 40 GIAB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C(=O)OC 225818689 XYOILXBYBZKDJB-NRFANRHFSA-N 379.497 4.432 0 40 GIAB COc1ccc(-n2cccc2CNC(=O)c2ccc3oc(Cl)nc3c2)cc1 225985158 HUGRECQHRAHILX-UHFFFAOYSA-N 381.819 4.211 0 40 GIAB CCCCCC(=O)NC(=S)Nc1cc(OC)ccc1-c1ccc(C(=O)O)o1 226350437 YMIIBXJQXVDTNE-UHFFFAOYSA-N 390.461 4.047 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257259693 KZNMZXFQTRQMQN-LJQANCHMSA-N 395.434 4.176 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cccc(O)c1OC21CCN(C(=O)OC(C)(C)C)CC1 257313391 USEMFDYEMBRVBG-KYJSFNMBSA-N 389.492 4.411 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1c2ccccc2C[C@H]1C 260743598 MMNUGYOSXMYOAB-RTBURBONSA-N 392.543 4.290 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)c(C)c2)cc1 409092490 YZJYWHXNIFHIRF-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB CC(C)C[C@H]1CCN(C(=O)c2cccc(C(=O)N3CC[C@@H](CC(C)C)C3)c2N)C1 611733838 PXNFYAQZKDNTLI-KDURUIRLSA-N 399.579 4.285 0 40 GIAB CC(C)Cc1ccc([C@H](C)C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 1358033160 HIYVBJBMCQSWJP-SFHVURJKSA-N 378.516 4.432 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N4CCC[C@@H](C)C4)n3c2c1 877191 MVPMXMDRKHTKNP-CYBMUJFWSA-N 382.533 4.158 0 40 GIAB O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1 1018819 XQYBHPDGWQLZAY-UHFFFAOYSA-N 393.386 4.271 0 40 GIAB CCOC(=O)c1sc(C)c2c1N[C@@](C)(c1cccc3ccccc13)NC2=O 1259706 NLHYTEJFSTUJRQ-OAQYLSRUSA-N 380.469 4.415 0 40 GIAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2)c(C)c1 1511846 IBIXBCRBGXFCLL-UHFFFAOYSA-N 398.462 4.246 0 40 GIAB COc1cccc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)c1OC 1516107 MPLBRHMYHVQUCD-ZSOIEALJSA-N 378.211 4.355 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C)cc3C)n2)cc1OC 2228844 WWKPRDJKQBKCHU-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 2255178 RBUKDFCTRIWHNM-WBMJQRKESA-N 390.530 4.009 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 2394309 UHOKMJYIBFRHOS-GJZGRUSLSA-N 390.274 4.322 0 40 GIAB C[C@H](NC(=O)CSc1nnc(NC2CCCCC2)s1)c1ccccc1 2616903 UQQBLALDQNGAPV-ZDUSSCGKSA-N 376.551 4.252 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1cccc(Cl)c1 2619005 UXAHYHLIAROBNU-SNVBAGLBSA-N 388.832 4.482 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2662135 RWFPOGSRCQBNBX-HXUWFJFHSA-N 382.463 4.245 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c1 3319176 MEBVXPORBGKWMT-UHFFFAOYSA-N 389.782 4.275 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc2ccccc2c1 3437559 SFSWOZDHLKLNBR-UHFFFAOYSA-N 380.875 4.272 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1cc(F)ccc1F 3448415 KPUOXFLUQQMUMV-FPYGCLRLSA-N 385.288 4.179 0 40 GIAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1 4086280 CEYJYGPFDPKPSW-UHFFFAOYSA-N 391.423 4.024 0 40 GIAB biogenic COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1 4418076 GXZNOLKGILXESM-UHFFFAOYSA-N 393.418 4.195 0 40 GIAB CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1 4571459 LKWGQLXEBZDIQR-QHCPKHFHSA-N 379.504 4.346 0 40 GIAB Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1 4905055 LFEAIKQIPIXIKS-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB COc1ccc(C(C)=O)cc1COc1cccc(C(=O)NCc2ccccc2)c1 5090040 WQZTYVWYKHNJMF-UHFFFAOYSA-N 389.451 4.407 0 40 GIAB O=C(OCCCOC(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1 5109132 ZITRYMTUHBQYKL-UHFFFAOYSA-N 386.407 4.187 0 40 GIAB O=C(Cc1cccs1)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1 5259455 GRGBUILPGXNYTD-UHFFFAOYSA-N 378.501 4.377 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)c1 7015087 UEZMCBGEZMRQAN-UHFFFAOYSA-N 396.464 4.029 0 40 GIAB CCc1nnc(S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)O)[nH]1 7342420 AEBYYNYVHVKBNI-ATVHPVEESA-N 381.457 4.164 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1C1CC1 7364440 GCVZHJPINULICT-OAQYLSRUSA-N 376.435 4.357 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)nnn4CC)n2)cc1 7794474 KQGVCMQZYRPXJC-UHFFFAOYSA-N 377.473 4.389 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C 8256703 OEORVIFAIGROSH-CQSZACIVSA-N 392.496 4.448 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)CCNc3ccccc3)cc2)cc1 8783520 PMQNTOWQTVCAAJ-UHFFFAOYSA-N 394.496 4.481 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 9063658 CHHRIJRKMQNIBL-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2csnn2)cc1 9250848 VRPIZCJFCBPKCH-UHFFFAOYSA-N 393.424 4.166 0 40 GIAB C[C@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)NC(=O)c1ccccc1 10080405 KRCFEJGMMMBCSJ-QVKFZJNVSA-N 396.487 4.301 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11552045 NYASWXAAYWWUGK-INIZCTEOSA-N 377.444 4.435 0 40 GIAB CN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc21 11904278 TYGURNHDBUFHHI-UHFFFAOYSA-N 399.859 4.071 0 40 GIAB Cc1cc(C)n(CCNCc2cc(-c3ccccc3)cnc2-c2ccncc2)n1 12223000 FSXAADAWBXOOOW-UHFFFAOYSA-N 383.499 4.414 0 40 GIAB COc1ccccc1-c1nnc2ccc(Oc3ccc(OC(C)C)cc3)nn12 12322928 GHYQGTLSCNZEAF-UHFFFAOYSA-N 376.416 4.379 0 40 GIAB COc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(C)cc3)c2N)cc1 12415463 MKFPWYUOSVUHMB-UHFFFAOYSA-N 385.514 4.098 0 40 GIAB Cc1ccc2nc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2c1 12555764 LOQGUFIKXIDTBL-UHFFFAOYSA-N 379.891 4.467 0 40 GIAB Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c2ccccc2n1 12907111 RGLINOZMCRCMGN-NSHDSACASA-N 379.485 4.081 0 40 GIAB CC(C)Oc1cccc(CNC(=O)c2ccccc2I)c1 13670853 XURWMHDCJVMIJB-UHFFFAOYSA-N 395.240 4.008 0 40 GIAB Clc1ccc(-c2nnc3sc(-c4cnn(-c5ccccc5)c4)nn23)cc1 13690704 DTYKHKTXRXSQGY-UHFFFAOYSA-N 378.848 4.359 0 40 GIAB COc1cccc(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 15356702 DTKBWOPOOQOUPD-UHFFFAOYSA-N 397.862 4.132 0 40 GIAB CCNc1nc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)nc2ccccc12 16397407 NRXRTVXRVHVISM-HNNXBMFYSA-N 380.517 4.201 0 40 GIAB O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccccc2F)CC1)C1CCC1 19348865 SQPKLXXQZKNKQK-QFIPXVFZSA-N 381.495 4.090 0 40 GIAB COc1cccc(CN(Cc2ccncc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)c1 19564661 DQXDXGUWPVXGIS-BJKOFHAPSA-N 392.474 4.414 0 40 GIAB COc1cccc(CN2CCC(c3nnc(-c4cccs4)o3)CC2)c1OC 19567698 PDCCIFKCBLRHNC-UHFFFAOYSA-N 385.489 4.195 0 40 GIAB O=C(c1cccnc1)N1CCO[C@@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19687750 QWIFDDLBRYXFLK-HXUWFJFHSA-N 379.847 4.011 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N(C)C)cc1 21805456 ABUOYKGUDWOJQM-IBGZPJMESA-N 399.878 4.036 0 40 GIAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)C(C)=O)cc1 22145516 JPUUNEHVHGRFTD-INIZCTEOSA-N 381.501 4.326 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc3ccc(F)cc3s2)C1 24761779 IFZPJHXOTMSPMX-NSHDSACASA-N 379.457 4.021 0 40 GIAB CC(=O)N[C@H](C(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(C)C 25301914 WJOKSOGCQRPOQU-IBGZPJMESA-N 392.858 4.157 0 40 GIAB C[C@@H](Sc1cc(-c2ccccc2)c2cc3c(cc2n1)OCCO3)C(=O)N(C)C 27114632 GHVRZRZZWPRKGL-CQSZACIVSA-N 394.496 4.242 0 40 GIAB O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccccc2F)CC1 27500397 AWDIDHQMOYANSL-UHFFFAOYSA-N 397.675 4.204 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1cnn(Cc2ccc(F)cc2)c1 27920680 RWXKGCUKOVQYBZ-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB CCN1CCN(c2ccc(N[C@H](C)C(=O)Nc3cc(C)ccc3C)c(C)c2)CC1 32772062 XZANAPCPGVCVLG-HXUWFJFHSA-N 394.563 4.193 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2cccc(Cl)c2)cc(OC)c1O 36354513 LCPHODIBBWINRE-CQSZACIVSA-N 399.834 4.372 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)s1 40080898 FFZVHSUHSISLHO-WMGGDHRPSA-N 388.577 4.263 0 40 GIAB O=C(CCS(=O)(=O)C1CCCC1)N[C@H](c1ccccc1)C1CCCCC1 40134260 DBTGYDUZULLSIK-OAQYLSRUSA-N 377.550 4.172 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Cl 44939926 LOBDCJLTEZLLRL-UHFFFAOYSA-N 386.879 4.365 0 40 GIAB C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NC1CCC2(CC1)OCCO2 53952423 XRNXWHXBMWNCMN-NSHDSACASA-N 390.332 4.276 0 40 GIAB O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN(C[C@H]1CCCO1)C3 54313330 QUNWQHPBTZUSHN-MRXNPFEDSA-N 397.858 4.444 0 40 GIAB biogenic Cc1ccc(N2C(=O)N(Cc3noc(-c4ccc(Cl)cc4)n3)C(=O)[C@@H]2C)cc1 57963659 JUTOANLHDIOQMJ-ZDUSSCGKSA-N 396.834 4.056 0 40 GIAB Cn1cccc1[C@@H]1CCCN1Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 58175503 IMDYXAKDCPAWLT-SFHVURJKSA-N 390.512 4.327 0 40 GIAB Cc1cc(SCc2c(F)cccc2Cl)c2n(Cc3ccccc3)nc[n+]2n1 59596911 OPEBMPWHAKGEFA-UHFFFAOYSA-N 399.902 4.458 0 40 GIAB O=C(Nc1ccc(CCN2CCCC2)cc1)c1cccc(CN2CCCC2)c1 64027844 JMBMOVBBGHTTTJ-UHFFFAOYSA-N 377.532 4.173 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2SC(C)C)cc1 72217551 NKHUEBMQBCXPOS-SFHVURJKSA-N 376.547 4.416 0 40 GIAB CC(C)n1c([C@H]2CCCN(CCC(=O)N3CCC[C@@H]3C)C2)nc2ccccc21 72305162 OGRKSUSQAHHCPV-OALUTQOASA-N 382.552 4.198 0 40 GIAB COCCn1c(SCc2ccc(-n3ccnc3)nc2)nc2cc(Cl)ccc21 72312946 RWIFQXXPDWNGLG-UHFFFAOYSA-N 399.907 4.209 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4ccccc4)n3)ccc2[nH]1 72354375 UELLDZLPGWKZOC-NRFANRHFSA-N 383.455 4.306 0 40 GIAB Cc1ccccc1SCC(=O)Nc1ccc(N(C)C2CCN(C)CC2)cc1 78624185 UKHIRTSYILEPII-UHFFFAOYSA-N 383.561 4.256 0 40 GIAB O=c1c2nc[nH]c2nc(SCc2c(F)cccc2Cl)n1-c1ccccc1 85565153 YJHBWTPDAXSPCG-UHFFFAOYSA-N 386.839 4.194 0 40 GIAB CSc1ccccc1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12 90504308 ZRVLPRGBGYFXEK-UHFFFAOYSA-N 393.512 4.164 0 40 GIAB O=C(CN1C(=O)CCc2ccccc21)N(Cc1ccco1)c1ccc(F)cc1F 95956667 QFQGBHKBJARREW-UHFFFAOYSA-N 396.393 4.070 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1C 101629773 TUISNXSOMPQHHD-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(NCc3ccccc3)s2)CCC[C@H]1C 102281538 SJBRMGKXIGJYOD-YCPHGPKFSA-N 390.578 4.183 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)Nc1ccc(OCc2ccccc2)cc1 194988585 BFWBWRKAQHHEFR-UHFFFAOYSA-N 384.435 4.219 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220530516 HFVRVZCWLOUTQI-QGZVFWFLSA-N 394.924 4.140 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223062353 FPZOXAFVHXYCSZ-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB CCSc1nnc(NC(=O)[C@@H](CC)Oc2ccc3c(c2)CCCC3)s1 223518037 GIBGHPQYXQBLTK-OAHLLOKOSA-N 377.535 4.325 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1 224260549 TVIVNOKKERBWPN-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)NCCOc2ccccc2Cl)CC1 224526401 FONMSAQBUDHEQO-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 224630425 IDRBDUZLBLBYPB-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225133002 UIPNXBGJVLTLLR-NRFANRHFSA-N 384.495 4.010 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225292961 YNFVGJKGKRONOI-QHCPKHFHSA-N 389.499 4.364 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 225726970 JNWRIHCYUUOHAJ-IWAFAHMVSA-N 380.513 4.132 0 40 GIAB O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 244472729 ZHKPRQPMNNAAND-UHFFFAOYSA-N 378.806 4.109 0 40 GIAB Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cnn1C 253508346 FDNKFHFLLFZZSM-QZNBMULJSA-N 398.591 4.486 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Cl)c(O)c(OC)c3)N21 260788315 YQLIDUXUGISXPR-JLZZUVOBSA-N 389.908 4.429 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)CCc2ccccc2)c(Cl)c1Cl 408619081 LULYYBPTJDPSCM-GFCCVEGCSA-N 388.316 4.302 0 40 GIAB O=C(COC(=O)c1ccccn1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409213842 VJRGNRXTZSRXFO-UHFFFAOYSA-N 390.483 4.345 0 40 GIAB O=C(NCc1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)C1CC1 569071792 OMXFOEKNAKOAOB-UHFFFAOYSA-N 393.409 4.365 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCc2[nH]nc(-c3cccc(F)c3)c2CC1 585110329 GRIFRUBBPOEXGE-UHFFFAOYSA-N 383.854 4.039 0 40 GIAB CCCc1c(N[C@@H]2CCCn3ccnc32)cnn1-c1cc(F)c(OC)cc1F 655763748 BGLGFJTWDAGMCB-OAHLLOKOSA-N 387.434 4.255 0 40 GIAB CC(=O)c1sc2nc(SCC(=O)c3ccc(F)cc3)nc(O)c2c1C 1615588324 CTQBPUQEXAUWJO-UHFFFAOYSA-N 376.434 4.022 0 40 GIAB Cc1cccc(CN2CC[C@H](NC(=O)c3c(-c4cccc(F)c4)noc3C)C2)c1 1634506946 XBKTVIIKKFPHOC-FQEVSTJZSA-N 393.462 4.102 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(C)C)cc2)n2nnnc2N1 646459 ZHTISYTYXSSTHG-HXUWFJFHSA-N 388.475 4.033 0 40 GIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1 684627 WOENHFNLXYUNTM-HXUWFJFHSA-N 392.484 4.485 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 738378 ZKNUIUAULUPYOO-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Br)cc1 819138 RORVROOQVGQESF-UHFFFAOYSA-N 386.249 4.190 0 40 GIAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)cc4)cc3n2)cc1 828073 KQXMPCFGQJTMEI-UHFFFAOYSA-N 388.427 4.080 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1CCc1ccccc1 923684 WCOODDVFMLCDJL-UHFFFAOYSA-N 386.908 4.213 0 40 GIAB COc1cc2ccnc(-c3nccc4cc(OC)c(OC)cc34)c2cc1OC 1564235 OTMCPLIPVLDUAF-UHFFFAOYSA-N 376.412 4.484 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Cl)c2)N2C(=O)[C@H](C)SC2=N1 2246726 HNKPJVWFOHBSCH-LRDDRELGSA-N 392.908 4.188 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 2394311 UHOKMJYIBFRHOS-CABCVRRESA-N 390.274 4.322 0 40 GIAB OCCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3 2401120 OIHCKJRXKUGVFD-UHFFFAOYSA-N 376.485 4.190 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1nccs1)C3=O 2418515 MIUKWMWRNMXULK-KRWDZBQOSA-N 392.411 4.447 0 40 GIAB COc1ccc2c(COC(=O)CCc3nc4ccccc4s3)cc(=O)oc2c1 2624528 KHOJFNUTZLSKTA-UHFFFAOYSA-N 395.436 4.087 0 40 GIAB Brc1csc(-c2nc3c4c5c(sc4ncn3n2)CCC5)c1 2786477 JVFLLFHWGHTYDO-UHFFFAOYSA-N 377.292 4.319 0 40 GIAB O=C(Nc1cccnc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12 3235228 IEDLIECNUBJLTR-UHFFFAOYSA-N 375.815 4.476 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 3549315 BXKQFHCGDMDFFM-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccccc1Cl 4033146 AAPVLWMKDMUMOQ-UHFFFAOYSA-N 378.819 4.311 0 40 GIAB Cc1ccc(NC(=O)CSc2ccc3nnc(-c4cccs4)n3n2)c(C)c1 4326601 VLVPDJUQTVUEOP-UHFFFAOYSA-N 395.513 4.200 0 40 GIAB COc1ccccc1NC(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 4986555 PLXYIDYIYMEVRO-UHFFFAOYSA-N 399.450 4.191 0 40 GIAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1 5016334 YVSBWHQPNIDWGZ-UHFFFAOYSA-N 395.528 4.346 0 40 GIAB COC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cc(C)ccc1C 5277769 MZOTYMCIKCTIHJ-UHFFFAOYSA-N 387.892 4.470 0 40 GIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)Cc1ccccc1 5359281 GVDHKBDVXYHXFW-AWEZNQCLSA-N 398.557 4.481 0 40 GIAB CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O 5819733 WDMKQGDXHVGITQ-UHFFFAOYSA-N 378.380 4.243 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)no1 5959420 FBRQIADPMGPDHZ-UHFFFAOYSA-N 386.791 4.224 0 40 GIAB O=C(Cn1ccc2cc(Br)ccc21)Nc1ccc(F)c(F)c1F 6045378 LULNQSOTYWWZHL-UHFFFAOYSA-N 383.167 4.460 0 40 GIAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 6348284 WGKYGGGTVZFBML-UHFFFAOYSA-N 395.242 4.056 0 40 GIAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nccn3C)c2C)cc1 6369599 DLJMGPOSCBTRIX-UHFFFAOYSA-N 383.517 4.065 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)o1 6762691 QGFMNMFMSQBXIF-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 7057902 SQOBPNWKWZCXCS-JTQLQIEISA-N 396.274 4.400 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(NC(=O)c2ccco2)cc1 7191877 MPJOHINQNPLUIE-UHFFFAOYSA-N 387.439 4.307 0 40 GIAB CC(C)CSc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1 7231800 DUGWQLSKEFVVAL-JTQLQIEISA-N 397.547 4.134 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@H]1CCCO1 7781019 QHWDNSJLBNIDHF-HXUWFJFHSA-N 395.890 4.330 0 40 GIAB COc1ccc(NCC(=O)Nc2ccc(Br)cc2F)cc1Cl 7974564 WUNJGBFTWFWUCQ-UHFFFAOYSA-N 387.636 4.301 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 8230290 LAOXEPIJLMRUIB-UHFFFAOYSA-N 395.528 4.346 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cnn(Cc2ccccc2)c1 8347944 MFGZGGHKWPKNBE-OAHLLOKOSA-N 376.485 4.374 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc21 8425112 DPOYIBLYHLODQQ-UHFFFAOYSA-N 376.279 4.067 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1ccccc1C 8769529 KBOVAGYOCVGYFW-VBKZILBWSA-N 394.475 4.166 0 40 GIAB CC(C)Nc1nnc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)s1 8852292 VKMBHDZZWSLBFK-CYBMUJFWSA-N 390.578 4.207 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1OCC 8959191 DVGSYZJNVAEWDJ-UHFFFAOYSA-N 398.459 4.093 0 40 GIAB Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 8961247 CYRCNBGAPITMTA-UHFFFAOYSA-N 394.452 4.295 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 9062852 BIXVYFDFMBFPTF-UHFFFAOYSA-N 394.515 4.494 0 40 GIAB O=c1[nH]c(CSc2nnc(C3CC3)o2)nc2sc(-c3ccccc3)cc12 9607675 VEPMOHGLAFJJGZ-UHFFFAOYSA-N 382.470 4.204 0 40 GIAB CCOc1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)O[C@@H](C)C2 9755631 RULGCFSLWVXAKT-LBPRGKRZSA-N 384.457 4.281 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c(Br)c1 9909238 XGSVOXTYVDDQSS-UHFFFAOYSA-N 395.684 4.170 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2C)cc1 10315269 PWGOXWVDUNZSBU-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccs1 10710558 GRMJKJBOTMAVAN-KRWDZBQOSA-N 398.557 4.390 0 40 GIAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cccc(Oc2ccccc2)c1 11528859 JDWNDDAFCRQYMD-UHFFFAOYSA-N 390.439 4.107 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)CCc1ncc(-c2ccccc2)o1 11942509 XIYVVFPFYLKRLQ-UHFFFAOYSA-N 379.412 4.229 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H](c2ccnc(-c3ccncc3)n2)C1 12119340 ZNZCQFCXSGQTCF-GOSISDBHSA-N 392.890 4.141 0 40 GIAB COc1ccc2nc(-c3nn4c(-c5cc(F)ccc5F)nnc4s3)ccc2c1 12389040 VPPNRTVIPSYYAS-UHFFFAOYSA-N 395.394 4.355 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3Cl)n2)cc1 12441116 VBLYEDOWSJIKPC-UHFFFAOYSA-N 381.863 4.291 0 40 GIAB C[C@@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)cc1F 12601746 YUUGIVDCGKQJFC-GFCCVEGCSA-N 398.438 4.315 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2cc(=O)oc3cc(C)ccc23)c(OC)c1 12648218 MKTIZSCBYGRSRZ-FQEVSTJZSA-N 379.456 4.456 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)cc1 12774896 BVUAHOMVOJFNIF-UHFFFAOYSA-N 398.934 4.250 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2ccccc2Cl)n(-c2ccc(F)cc2)n1 12774930 FQVCYVNVVNTSJY-CQSZACIVSA-N 386.858 4.263 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C 12975753 SOOVKITXKIHHQX-MAUKXSAKSA-N 396.487 4.014 0 40 GIAB COC(=O)c1ccccc1NC(=O)N(C)Cc1ccc2cc(OC)ccc2c1 13012839 QXLOVSSWBTZFGB-UHFFFAOYSA-N 378.428 4.299 0 40 GIAB Oc1ccccc1N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1 13637917 VVYUGZMIRUVCCX-UHFFFAOYSA-N 395.500 4.226 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711953 HOSGQTCFGKANTG-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCC[C@H]2c2cccs2)c1 15479350 ZSTHINNXOYCCET-SFHVURJKSA-N 385.533 4.006 0 40 GIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(C)cc3C)ccc21 15867595 BREDASURLQVYAH-UHFFFAOYSA-N 399.516 4.201 0 40 GIAB O=S(=O)(c1ccccc1)N(CCOc1ccc(Cl)cc1)c1nccs1 18031767 BTXRPRHJDXGFGC-UHFFFAOYSA-N 394.905 4.071 0 40 GIAB Cc1ccccc1NCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18246845 YXTIBCSEWHZUEM-ULBZPVTCSA-N 394.474 4.257 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@H](Cc1cccs1)c1ccccn1 19119060 QZFVTIQCPSISMP-CZUORRHYSA-N 390.459 4.247 0 40 GIAB Cc1cc2nc([C@@H]3CCCN3C(=O)CCn3ccnc3C(C)C)[nH]c2cc1C 19125350 VXYUHVNRSIIIJC-IBGZPJMESA-N 379.508 4.253 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(C)cc1 19135553 TWFLHFVKZJLEDC-HXUWFJFHSA-N 375.472 4.056 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2onc(C)c2C)c1 19234726 CGERCUZDESPZIZ-IBGZPJMESA-N 378.476 4.286 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1ccnc2ccccc12 19238588 NTXFOMIOGSWEBJ-UHFFFAOYSA-N 395.572 4.329 0 40 GIAB O=C(C[C@H]1C=CCC1)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19340481 AOAWFYQWYJJQKE-KRWDZBQOSA-N 390.462 4.224 0 40 GIAB CCC(=O)Nc1ccc([C@H](O)CN2CCC3(C=Cc4ccccc4O3)CC2)cc1 19499314 AMIOXJPHBAEOCX-OAQYLSRUSA-N 392.499 4.009 0 40 GIAB CCn1cc(C[C@@H](C)NC(=O)c2ccccc2Cn2ccnc2)c2ccccc21 19524800 NDTOXOILYCKLEQ-GOSISDBHSA-N 386.499 4.267 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)CCC1CCCC1 19570927 TYTXTYGBPPHBJY-FQEVSTJZSA-N 381.520 4.404 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@@H](C)Cn3nc(C)cc3C)[C@@H]3CCCC[C@H]32)cc1 19573614 UBRIEDXZEDMPKT-HGGDBFGZSA-N 395.547 4.233 0 40 GIAB COc1c(CN2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)c(C)nn1C 19715714 PUKBXHHZDCAKSG-KRWDZBQOSA-N 381.524 4.047 0 40 GIAB CC(C)Oc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20463452 VTISNMMPHXOKHK-UHFFFAOYSA-N 398.532 4.478 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N(C)CCOc1cccc(Cl)c1 21709895 OUMVMIPGBIJZCE-UHFFFAOYSA-N 387.892 4.318 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1c(CC)cccc1CC)cn2C 22237367 DXPCDMRZEHZAJU-UHFFFAOYSA-N 378.472 4.314 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(=O)c2cc(OC)ccc21 22606056 HWKAVAGUOCHNNR-QGZVFWFLSA-N 392.499 4.446 0 40 GIAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 22626544 NVFLBRRDKKIXGB-UVWXRNBGSA-N 392.475 4.150 0 40 GIAB O=C1CCc2cc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)ccc2N1 24029228 VQQLBBBWUFIBJP-UHFFFAOYSA-N 391.452 4.137 0 40 GIAB COc1ccc(CCC(=O)OCc2ncc(-c3ccc(F)cc3)o2)cc1OC 26468000 AQDRHVQPEQKPBU-UHFFFAOYSA-N 385.391 4.174 0 40 GIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2ccsc2c1=O 27818450 GFOTXYLYCIUGOT-UHFFFAOYSA-N 393.921 4.171 0 40 GIAB O=C(CCCSc1ccc(Cl)cc1)NC[C@H]1COc2ccccc2O1 28910223 ANKMVZBYHYBKHZ-HNNXBMFYSA-N 377.893 4.169 0 40 GIAB COc1cc(CN[C@H](c2ccc(F)cc2)c2nccn2C)cc(Cl)c1OC 30644653 SJRIBEMZWRJUQZ-GOSISDBHSA-N 389.858 4.109 0 40 GIAB CC1=C[C@@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 30883113 FAUZOWFXSCBIKF-FKBYEOEOSA-N 397.563 4.366 0 40 GIAB biogenic,in-vitro CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(OC(F)(F)F)c1 31033584 HUTRQJRKEGDZBU-SFHVURJKSA-N 390.361 4.488 0 40 GIAB C[C@H]1c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2O[C@@H]1C 32820115 JNLKBNXZHXQAPO-KWKDUPADSA-N 376.500 4.042 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cccc(F)c4)cc3c2C1 32945331 LVZYZAFANOIZIN-ZDUSSCGKSA-N 380.419 4.227 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(Br)s1 32967233 HQKZMNVRWIMLIP-GFCCVEGCSA-N 383.311 4.061 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCCC3)c2)c1 33018948 CTNNUSLOYBPJPE-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)/C=C/c3ccc(Br)o3)c2)n1 33123886 QQYMHJJVWFJNPJ-SOFGYWHQSA-N 384.233 4.459 0 40 GIAB Cc1cccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)c1 35503890 YXLQFWALJSQZKP-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB CCCN1CCCc2cc(CCNS(=O)(=O)c3ccc(Cl)s3)ccc21 35588144 WNWMOAIIYKVXPS-UHFFFAOYSA-N 398.981 4.085 0 40 GIAB Cc1nn(Cc2cccc3ccccc23)c(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 36612977 VJIGQRABEQJKCK-VVIORFSUSA-N 397.478 4.013 0 40 GIAB CNC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)cc1 40068198 VVIGQFISXSLDMD-UHFFFAOYSA-N 396.878 4.261 0 40 GIAB O=C(NCc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 42646675 ABYMYGDNUMVXLB-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB COc1cc(NC(=O)CSc2ccc(OC)c(OC)c2)c(OC)cc1Cl 44883440 MEIAHBHJQMFIPO-UHFFFAOYSA-N 397.880 4.105 0 40 GIAB CC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 44932203 MUZWYZKSDJSWSA-FQEVSTJZSA-N 384.495 4.141 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 45561270 BEWNBOPJDITQCN-CQSZACIVSA-N 376.859 4.209 0 40 GIAB O=C(NCc1ccccc1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 49005967 SMMUUTTXWPRFKJ-UHFFFAOYSA-N 388.471 4.189 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(Cl)cc2F)nc(-c2ccc(F)cc2)n1 49006944 CEYOINDRJDUARI-UHFFFAOYSA-N 389.789 4.401 0 40 GIAB CC[C@H](c1nnnn1C1CCCCC1)N1CCN(c2cc(C)ccc2C)CC1 57669453 HHRKMIZHKMOWCQ-HXUWFJFHSA-N 382.556 4.068 0 40 GIAB CCN(CC)CC1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1 58049650 RGCOIMBHICVEOH-UHFFFAOYSA-N 399.560 4.194 0 40 GIAB COc1ccc(C(=O)OCCC(=O)N(C)C)cc1-c1ccc(C(C)(C)C)cc1 58159864 PFSIXUNANQRKBV-UHFFFAOYSA-N 383.488 4.295 0 40 GIAB CCOc1cc(-c2ccccc2)sc1C(=O)NCc1c(C)cc(C)[nH]c1=O 59368510 UNSUPQOFNYKBLF-UHFFFAOYSA-N 382.485 4.049 0 40 GIAB O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccc(Cl)c(Cl)c1 70636417 JVDFOALGRNTPRB-OAHLLOKOSA-N 378.177 4.173 0 40 GIAB CCn1nc(C)c(S(=O)(=O)Nc2cc3oc4ccccc4c3cc2OC)c1C 72295574 CYXMDDUZFUYQAD-UHFFFAOYSA-N 399.472 4.229 0 40 GIAB Cc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)c3scnc3C)C2)c1 72359026 ZSFGORWQGRAMJD-KRWDZBQOSA-N 378.501 4.237 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1CC(C)(C)C 72370380 XKLNECJHNGUJPQ-INIZCTEOSA-N 388.577 4.331 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Nc2nccs2)n1 72375604 OPENBUZGBBHDRE-QGZVFWFLSA-N 398.463 4.163 0 40 GIAB O=C(Cc1ccc2c(c1)CCCO2)Nc1ccccc1OCCc1ccccn1 72392117 PCORBNNGDSHIHC-UHFFFAOYSA-N 388.467 4.209 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2cccc(Cl)c2)on1 72395073 NZYIJYMUJBQWOE-DENIHFKCSA-N 397.906 4.291 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)n1 78505893 FLNNEANWRKWHTI-UHFFFAOYSA-N 384.436 4.151 0 40 GIAB COCc1cccc(C(=O)N[C@H](Cn2cnc3cc(C)c(C)cc32)C2CC2)c1 79045601 FEFCEWMYSUWQGL-OAQYLSRUSA-N 377.488 4.008 0 40 GIAB CN(Cc1nc2c(s1)CCCC2)CC1CCN(C(=O)OC(C)(C)C)CC1 84200157 PATNDEDWKNRPCY-UHFFFAOYSA-N 379.570 4.101 0 40 GIAB C[C@@H]1CCN(C(=O)COc2nnc(-c3ccccc3)o2)c2ccccc2S1 84700084 QZRVZGCXMZFDAT-CQSZACIVSA-N 381.457 4.033 0 40 GIAB NC(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@H]2CCCc3ccccc32)s1 89826087 OASSQXGHIQZKLH-RXVVDRJESA-N 390.508 4.438 0 40 GIAB Cc1cc(C)n(-c2ccc([C@@H](C)NC(=O)c3cc(F)c(F)c(O)c3F)cc2)n1 95469016 LTPGQGWUDALKOL-GFCCVEGCSA-N 389.377 4.103 0 40 GIAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc2c(s1)CCCCCC2 95948624 OISYHOGYTZHLGD-YOEHRIQHSA-N 382.529 4.415 0 40 GIAB Cc1ccc2oc(C(=O)NCC3(N[C@H](C)c4ccccc4)CCOCC3)cc2c1 95959165 HKYLRVFLPPNXNI-GOSISDBHSA-N 392.499 4.371 0 40 GIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)c1 100424819 CPEPFIYWOHLCLN-SFTDATJTSA-N 382.479 4.150 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100493699 KMDUQRXCELLAMU-MMTVNHQJSA-N 399.922 4.262 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1CNc1ccc(N2CCOC2=O)cc1 121176098 LBDQCJORFQZASI-UHFFFAOYSA-N 398.413 4.336 0 40 GIAB O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1ccccc1SC(F)F 206712972 HCBSMZUTFMHTQZ-CYBMUJFWSA-N 391.361 4.484 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccccc1Cl 208281610 ZPCDZZBNCIEIML-MDWZMJQESA-N 378.862 4.077 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219319473 KZGUZVHTDUVXCF-LJQANCHMSA-N 379.460 4.169 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219325551 VDJDSRDXDUURAB-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222782672 MVZMWZULZBTPOB-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1 222912096 ZEIJMCRRGMNFER-HNNXBMFYSA-N 390.886 4.169 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223061435 VGILZQVHWJWRQV-OAQYLSRUSA-N 398.572 4.090 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 224288628 ITQXVYYWBVDUPC-HNNXBMFYSA-N 383.473 4.318 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1cccc(CN2CCCC2)c1 224636270 BQWHGXKIUFJWOQ-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225192101 HCZJRBNDIOJWIO-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C(C)(C)Br)cc1 225594558 BXQRSWBPEKHTIH-AWEZNQCLSA-N 383.330 4.052 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225667470 OWAJRUPLBGOSFC-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3ccc(C(=O)O)o3)c2)c1 226355483 HAJPOXLIKXCZMZ-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1 260814753 NDYPPFRVIJOHAF-GCJKJVERSA-N 376.541 4.474 0 40 GIAB Cc1nc(C(=O)N2Cc3ccccc3-c3nc(N4CCCC4)sc3C2)cs1 306142872 XNBMQMASZBDINL-UHFFFAOYSA-N 396.541 4.331 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 408620643 IBKYQMUVUCTTQM-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB CCc1ccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)cc1 408628318 WRDQHWVIKMUYKO-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 408671359 KMMXPMJYTQPONF-ZCLUNYJNSA-N 388.467 4.091 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2cccc(C)c2C)S(C)(=O)=O)c1 408705829 OFQDZMRXCVTVOI-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 408707786 LYLRZHSCIJLAMW-HPUBIQBYSA-N 376.928 4.414 0 40 GIAB O=C(c1nc2cccnc2s1)N1CCC(c2nc3c(s2)CCCC3)CC1 574032010 NKTYETGOQSXCTL-UHFFFAOYSA-N 384.530 4.046 0 40 GIAB CCn1c(CN2CCC(c3ccc(OC)cc3)CC2)nc2cc(C(=O)O)ccc21 583267596 BGMUHYMOVIEGSE-UHFFFAOYSA-N 393.487 4.143 0 40 GIAB CCn1c(CN2CCC(c3cccc(OC)c3)CC2)nc2cc(C(=O)O)ccc21 583386842 OLBFYTOVIFHHDZ-UHFFFAOYSA-N 393.487 4.143 0 40 GIAB Cc1cc(C)nc(O[C@H]2CCCN(C(=O)c3ccccc3SC(F)F)C2)n1 585147310 RQMTUGPORGEKIE-AWEZNQCLSA-N 393.459 4.092 0 40 GIAB CC(C)(C)C1CCC(CC(=O)NCc2ccccc2CN2CC[C@@H](O)C2)CC1 622498413 VGWXVBXQCLSJTJ-FQUBMZHMSA-N 386.580 4.112 0 40 GIAB C[C@@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)[C@H]1COc2ccccc21 1548449243 WXFCLZJVDLEBTJ-YLJYHZDGSA-N 390.483 4.201 0 40 GIAB CCOc1ccc(CC(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)cc1 1775966719 VVOPYMABDWKEFQ-QGZVFWFLSA-N 387.526 4.268 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2cccs2)o1 1888978168 UXSULXYMVQVMBH-AWEZNQCLSA-N 377.462 4.089 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1 809777 JFBTWUTWFGXZLY-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 917137 CWZFVXJCFDWXKY-UHFFFAOYSA-N 387.892 4.167 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3C)C3CC3)cc2c1 1364850 AXZPYNALUIIQNN-UHFFFAOYSA-N 376.456 4.040 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1/C=C1\N=C(c2ccccc2Cl)OC1=O 1413611 MAVSJSCVNVDGNM-UNOMPAQXSA-N 377.831 4.487 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 2651699 DDKRUBFWNBLVGU-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB COc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)CSC3)cc1 3008289 ZUEQBSFCILMJOA-AWEZNQCLSA-N 395.484 4.034 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCC1 3442323 OSFPXZBEWGXHPG-OAHLLOKOSA-N 383.875 4.283 0 40 GIAB O=C(CSc1cccc[n+]1[O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3447861 WZRXLKPGIMGMJH-UHFFFAOYSA-N 396.312 4.088 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 3553546 GACDMHPFEBTQGR-INIZCTEOSA-N 388.533 4.483 0 40 GIAB O=C(Cc1cccs1)Nc1nnc(-c2ccc(Br)cc2)s1 4087781 HARSYXNIIBJECM-UHFFFAOYSA-N 380.292 4.210 0 40 GIAB COC(=O)c1sc2ccccc2c1NC(=O)c1cc(=O)c2ccccc2o1 4134660 ZSLARODTJIZKGG-UHFFFAOYSA-N 379.393 4.047 0 40 GIAB CCc1ccccc1NC(=O)c1cc2cc3c4c(c2oc1=N)CCCN4CCC3 4193225 MDZVWSSBJHQGPP-UHFFFAOYSA-N 387.483 4.426 0 40 GIAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)CC1 4554363 GBUNJGXKHZUXNU-UHFFFAOYSA-N 397.544 4.160 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 4666391 FAPZDOAAJSPRPM-HNNXBMFYSA-N 397.471 4.201 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(F)c1 4736277 WKQPTFKQHQKNIQ-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 4748193 YKSRORNBSOUINN-RBDZCENOSA-N 382.671 4.030 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nncn1-c1ccccc1F 4890784 FOKINZXAWAZFJW-HOTGVXAUSA-N 398.507 4.025 0 40 GIAB Cc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 4894676 ALSDYDZJRKXIQN-HNNXBMFYSA-N 395.484 4.337 0 40 GIAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)cc(Cl)c1 5360291 DZHLZXQTDOMDFM-SECBINFHSA-N 378.215 4.054 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 5516334 MYPDVIMEPUUSCB-OAQYLSRUSA-N 382.419 4.242 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 5565473 QZOKFCKYFJYNDO-INIZCTEOSA-N 384.530 4.263 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)o2)c1 5867046 GASZHWSJEVCOIJ-UHFFFAOYSA-N 383.477 4.087 0 40 GIAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 6086246 DBZYEENEWDBDSN-UHFFFAOYSA-N 385.435 4.268 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1Cc1ccco1 6507949 DMTBZBVARPEQJL-UHFFFAOYSA-N 385.489 4.302 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl 6599728 AJPRWWAKEIFZHS-UHFFFAOYSA-N 393.695 4.433 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc3c(c1)OCO3)S[C@H](C)C(=O)N2 6678947 KNRJRGUBWSQPDO-YJYMSZOUSA-N 393.468 4.073 0 40 GIAB Cc1cccc2c1Oc1nc(-c3cc(Br)ccc3O)nc(O)c1C2 6748496 XCVVGEKTETWSER-UHFFFAOYSA-N 385.217 4.322 0 40 GIAB CN(C)CCCNCC[C@]1(c2cccc(C(F)(F)F)c2)CCOC(C)(C)C1 6754881 OJCYXHBQKMVYAZ-FQEVSTJZSA-N 386.502 4.464 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 6994855 YHYVARKYWSIBKE-UHFFFAOYSA-N 399.535 4.469 0 40 GIAB CCc1ccccc1NC(=O)COc1ccc(C(=O)Nn2c(C)ccc2C)cc1 7338284 FLCPQTULKOJXBH-UHFFFAOYSA-N 391.471 4.069 0 40 GIAB Cc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)cc1 7594111 LJOPNQSJUAUSDM-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc1 7614241 MWFKKYAJABVOHD-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB CN1CCN(c2ccccc2NC(=O)C2(c3ccc(Cl)cc3)CCC2)CC1 7719021 QYERKZKBZLVMFM-UHFFFAOYSA-N 383.923 4.152 0 40 GIAB CS(=O)(=O)Nc1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 7777141 BXRADBUYKPYHIS-UHFFFAOYSA-N 387.511 4.458 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CC[C@H]2CCCC[C@@H]2C1 8160987 SIBBYQXPWHWXJW-QZTJIDSGSA-N 387.483 4.038 0 40 GIAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2 8297485 AGCZMVUOOSVURC-DOTOQJQBSA-N 382.529 4.217 0 40 GIAB biogenic,in-vitro CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1Br 10684136 PNVKYJTUQLUGFI-GFCCVEGCSA-N 375.266 4.230 0 40 GIAB Cc1ccc2nc(C)c(NC(=O)Cc3ccc(-c4ccccc4)cc3)c(=O)n2c1 11027526 DDKSZEWZORYTGF-UHFFFAOYSA-N 383.451 4.160 0 40 GIAB Cc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)c1 11859534 IUQOPNYJFBEMHV-UHFFFAOYSA-N 377.410 4.018 0 40 GIAB COc1ccc(CN2CCC3(CC2)OCCc2cnc(C(C)C)nc23)c(C)c1C 12337922 JEMBYVSKJMELKQ-UHFFFAOYSA-N 395.547 4.289 0 40 GIAB CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CC2CCCC2)s1 12442914 WGJYKSJJFHESNU-UHFFFAOYSA-N 389.546 4.167 0 40 GIAB Cc1ccccc1Nc1nnc(S[C@H](C)C(=O)NCc2cccs2)s1 12527609 ZRRKIVWWVPUMPE-GFCCVEGCSA-N 390.559 4.449 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1F 12541291 HPESESKDEVZAMX-YYAZDPENSA-N 381.495 4.371 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1F 12551392 CATIUDZXVYDDQD-GOSISDBHSA-N 392.261 4.314 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(CN2CCCCC2)cs1 12786894 XEKJXKNGLMGQIE-ZDUSSCGKSA-N 379.913 4.188 0 40 GIAB CC(C)[C@H](NCc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCCO2 12981901 BHCLAUYZZGCDBU-IBGZPJMESA-N 385.489 4.446 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 14397526 ZOYYUFFMIDABJY-HNNXBMFYSA-N 384.451 4.294 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cc1 16261978 HAXRJQVXFGBKOK-KRWDZBQOSA-N 382.876 4.203 0 40 GIAB CCCCc1ccc(C(=O)N2CCC(n3c(=O)n(C)c4ccccc43)CC2)cc1 17043956 PVMCZFUQEHJEIT-UHFFFAOYSA-N 391.515 4.160 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)c1 17207452 UHZBYESOMPPRGL-UHFFFAOYSA-N 396.516 4.484 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2c(-c3onc(C)c3C)cnn2C)cc1 19209709 NSNAJVBLSMBULY-HXUWFJFHSA-N 392.503 4.297 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@H](C)O2)C(=O)c1cc2c(F)cccc2[nH]1 19498157 NEDUZWPGZCGBPN-HNNXBMFYSA-N 396.462 4.309 0 40 GIAB CCN1CCN(Cc2cccnc2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19527667 DGIBYVVHKCYOQF-DEOSSOPVSA-N 399.538 4.272 0 40 GIAB CCOCc1cc(CN2CCC[C@H]3NC[C@H](c4ccc(F)cc4)[C@H]32)ccc1OC 19531163 JSKGSFQSNWWERD-CQOQZXRMSA-N 398.522 4.091 0 40 GIAB COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2Cl)cc1 19553189 PSQJZXDEIXVHRF-FQEVSTJZSA-N 395.890 4.401 0 40 GIAB Cc1nn(C[C@H](C)C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C)c1C 19556888 JXTGEXMWNFQFGE-OYHNWAKOSA-N 399.535 4.119 0 40 GIAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc4c(c1)CCCC4)N(C)CC3)OCO2 20113153 XPUVAWICZUCCOT-IBGZPJMESA-N 393.483 4.105 0 40 GIAB biogenic O=C(COC(=O)c1cccs1)NCc1ccc(-c2ccc(Cl)cc2)o1 21170782 GVIIPCZXBHITMM-UHFFFAOYSA-N 375.833 4.135 0 40 GIAB COC[C@@H](C)NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 21285234 SYXLJFOMWGWKFP-LLVKDONJSA-N 393.559 4.110 0 40 GIAB CC(=O)COC(=O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3 21685726 KZLIWZGKAKOPGU-UHFFFAOYSA-N 384.482 4.077 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 22511256 TXDHTZHTVSBZRO-UHFFFAOYSA-N 386.451 4.288 0 40 GIAB CC1CCN([C@H](CNC(=O)[C@@H]2Cc3ccccc3S2)c2cccs2)CC1 22681488 WUVUZYDPPBWKDP-XLIONFOSSA-N 386.586 4.354 0 40 GIAB Cc1ccc([C@H](NC(=O)CCCNC(=O)C(C)(C)C)c2ccccc2)cc1C 25282304 JFEHRLJLKJOCFX-JOCHJYFZSA-N 380.532 4.452 0 40 GIAB Brc1cc(CN[C@@H](c2ccccc2)c2ccccn2)cc2c1OCO2 25363710 JVEOABRITXKGNF-IBGZPJMESA-N 397.272 4.452 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1 28220683 LBADGJQUJJVUNX-INIZCTEOSA-N 388.895 4.208 0 40 GIAB Cc1nn(CCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1Br 28238822 WJKOFMUTRLWQSQ-UHFFFAOYSA-N 390.203 4.310 0 40 GIAB CCCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1Br 28252054 MVEHQXQUFLLEMW-SWLSCSKDSA-N 390.343 4.095 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCCCOc1ccc(F)cc1 29148715 MEMKFGFSBHWWTP-UHFFFAOYSA-N 384.455 4.049 0 40 GIAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(SC2CCCC2)cc1 30183061 OBHMVNDZOCERDT-UHFFFAOYSA-N 396.512 4.476 0 40 GIAB Cc1[nH]/c(=N\C(=O)/C=C/c2ccccc2)sc1-c1nc(-c2ccccc2)no1 32102574 WQHHDJKEJMZVQQ-OUKQBFOZSA-N 388.452 4.242 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32397514 NFGTWYDOMBGFQG-VQIMIIECSA-N 386.517 4.241 0 40 GIAB Cc1ccc(Nc2nc(Oc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 32603923 RPDRAWXXJGDITD-UHFFFAOYSA-N 397.866 4.206 0 40 GIAB CCOCc1c(C(=O)O[C@H](C)c2nc(-c3cccnc3)no2)oc2ccccc12 32876044 KHVDHSLUROFWHT-CYBMUJFWSA-N 393.399 4.332 0 40 GIAB Cc1nnc(CNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1 32937767 XHCJZERGMCTBOB-UHFFFAOYSA-N 378.819 4.177 0 40 GIAB Cc1nc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)sc1C 36352925 QIVRYSGICFDRRY-OALUTQOASA-N 391.496 4.309 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 39918361 AVXWBOHTQRIMSZ-ZDUSSCGKSA-N 392.377 4.096 0 40 GIAB CSc1nnc(CCCNC(=O)Nc2cccc(Cl)c2)n1CC(C)C 40007573 IRHMNMHTHUFNBT-UHFFFAOYSA-N 381.933 4.064 0 40 GIAB O=C(Nc1ccc(F)c(N2CCCC2=O)c1)c1cnc(-c2ccccc2)s1 40106623 QVBXQSOPJBRMOO-UHFFFAOYSA-N 381.432 4.328 0 40 GIAB O=C(CCCOc1ccccc1)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 40145615 MSTAJEYEUGLJBM-UHFFFAOYSA-N 396.874 4.348 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCO[C@H](c2ccc(F)cc2)C1 43192512 YSUACRGBWWEARB-INIZCTEOSA-N 384.329 4.330 0 40 GIAB O=C(Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)NCC(F)(F)F 44036083 MNNQDTQRVWMVGY-UHFFFAOYSA-N 385.773 4.205 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 44872909 PDAHEPFAJIJJAS-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1c2ccccc2CC[C@@H]1C 45632916 HJYQXSKNYMVIAC-HNNXBMFYSA-N 390.439 4.175 0 40 GIAB CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2 54072961 JYHAMVSBYCEZJP-UHFFFAOYSA-N 387.524 4.047 0 40 GIAB O=C(CCc1ccco1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57332358 GPXDCFUOVJLDHV-UHFFFAOYSA-N 389.499 4.173 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(Nc2cccc(F)c2)n1 57506344 DLZNDXQEVDPEHU-UHFFFAOYSA-N 394.450 4.197 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCO4)n2)cc1OC 58170871 ZIXWSNKGWVMOCG-UHFFFAOYSA-N 382.441 4.015 0 40 GIAB CC(=O)Nc1cccc(Nc2nnc(SCc3nc(C)c(C)o3)s2)c1 58216642 DSDCPBLXHOXVNS-UHFFFAOYSA-N 375.479 4.137 0 40 GIAB Cc1cc(C)cc(NC(=O)N[C@H](C(=O)N2CCC(C)CC2)c2ccccc2)c1 58328315 BJXJDYAPFSRPPT-NRFANRHFSA-N 379.504 4.425 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)s1 58423327 QUPPMHLAMUNCET-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB Cc1ccc(C)c(N2CCN(CC(=O)c3ccc(Br)cc3)CC2)c1 67206238 XWTSPAOXHVSRHH-UHFFFAOYSA-N 387.321 4.071 0 40 GIAB COc1ccc(C2(C(=O)Nc3nc4ccc(OC)cc4s3)CCOCC2)cc1 71280500 CTYYXIBLPKVFLT-UHFFFAOYSA-N 398.484 4.000 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H]1c1cccc(-n2ccnc2C(C)C)n1 72379041 CSANSDSDTMOQBR-INIZCTEOSA-N 381.505 4.133 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c[nH]1)c1cccc(N2CCCC2=O)c1 95349434 VKQPUYZZRWCLFO-UHFFFAOYSA-N 377.469 4.179 0 40 GIAB CC(C)c1cccc(NC(=O)C(=O)N(C)Cc2ccc(Br)cc2)c1 95365161 ZXQJUEJLTDVSSU-UHFFFAOYSA-N 389.293 4.170 0 40 GIAB CC(=O)Nc1cc(NC(=O)N[C@@H](C(=O)OC(C)(C)C)c2ccccc2)ccc1C 95454919 ODNUSLQWGDOVRV-LJQANCHMSA-N 397.475 4.158 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)N1CCC(Cc2cccnc2)CC1 95457555 YNRIHMACXRIAKP-UHFFFAOYSA-N 399.343 4.173 0 40 GIAB CCCCN1C(=O)c2ccc(C(=O)Nc3cc(SC)ccc3C)cc2C1=O 95463139 TZQNXTTWMKSESE-UHFFFAOYSA-N 382.485 4.365 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1cnc2ccccn12)c1ccccc1 96102999 YPTISWKMMPLDKR-GAJHUEQPSA-N 399.450 4.096 0 40 GIAB Cc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 100425038 KZUIWZMNCBEBHM-GOTSBHOMSA-N 377.532 4.380 0 40 GIAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccccc1 102738042 JEELBLXZKKKFJU-YPAWHYETSA-N 384.435 4.046 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)N[C@H]1CCOc2c(Cl)cccc21 106573768 HZDIRMRLWZSYKE-YJBOKZPZSA-N 379.932 4.117 0 40 GIAB COc1cccc(CCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 216460306 BFNBUJFKRUCJSC-UHFFFAOYSA-N 397.496 4.399 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223200656 OSXQSLGXCHRLFV-JOCHJYFZSA-N 398.522 4.338 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224182282 OZRJNWDSFUUEMO-NRFANRHFSA-N 398.572 4.172 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224706334 PUTBPBJLQZGOSW-LJQANCHMSA-N 398.572 4.421 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COC(C)C)c2)cc1 224718563 BVHCLQHLVXBUKH-UHFFFAOYSA-N 385.460 4.439 0 40 GIAB CCCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793136 QJNCXGPMCDVVPC-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB O=C(NCCSC1CCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 225389826 YDEYQMAQLWQODP-UHFFFAOYSA-N 398.975 4.483 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1C 225556419 RTXFUKVDGOHINO-KRWDZBQOSA-N 375.534 4.347 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1 225636075 UDJAVDJVRSJICG-GCJKJVERSA-N 376.541 4.331 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225721315 PUAFJYXAMFSWBC-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225732716 CQYDVFFGNFPSDV-OAHLLOKOSA-N 396.434 4.263 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1ccnc(-c2ccsc2)c1 225755903 GWZSMRRFKXTJCU-UHFFFAOYSA-N 387.302 4.432 0 40 GIAB Cc1ccccc1C1(NC(=S)Nc2ccc(C(=O)N(C)C)cc2)CCCC1 225871302 LKLJGAGXCMQVHO-UHFFFAOYSA-N 381.545 4.453 0 40 GIAB CCN(C(=O)C(F)(F)F)c1cc(OC)ccc1-c1cc2ccccc2oc1=O 226358186 ZWGRRQBVTCYWOR-UHFFFAOYSA-N 391.345 4.384 0 40 GIAB CCCC(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 248200281 UYZJNZKOSOLFML-AEGPPILISA-N 386.462 4.333 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cccc3ncccc23)O[C@@H]2C[C@H](C)CC[C@H]21 257208851 BNURBFPJILOMKH-DSQRQMGKSA-N 396.531 4.412 0 40 GIAB COC(=O)c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc1 257289747 PZZZKAWLMVBSOZ-HHKUTSEXSA-N 399.531 4.128 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C 257332073 XVQPOWQBYMHOPF-UWJYYQICSA-N 387.524 4.347 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCCN2C(=O)c2cnccn2)n1 257337024 YRAVZOCPAHSANT-NRFANRHFSA-N 376.435 4.354 0 40 GIAB c1cc(-c2ccc3nc([C@@H]4CCCN(Cc5ccsc5)C4)nn3c2)ccn1 306138228 RSSGXEVUMGLWGY-LJQANCHMSA-N 375.501 4.232 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccc(I)c(C)n2)c1 408620519 GYHUMCOKFUIEOH-UHFFFAOYSA-N 396.228 4.036 0 40 GIAB COc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)cc1 409088268 KRDYZVLHEBXHJL-OHNRDTAOSA-N 398.425 4.220 0 40 GIAB O=C(c1ccccc1)N1CCC(NCc2cnc(-c3ccsc3)s2)CC1 530764019 QXLUMYCFNAFELH-UHFFFAOYSA-N 383.542 4.266 0 40 GIAB O=C(Nc1ccc2c(c1)COC2)N1CC(Cc2ccccc2Br)C1 626470968 MBPBAYCOKDGEHN-UHFFFAOYSA-N 387.277 4.186 0 40 GIAB C[C@@H]1CN(Cc2cc(C3CC3)no2)C2(CCCC2)CN1Cc1cc(C2CC2)no1 660672489 PCZPINKOBIETHY-MRXNPFEDSA-N 396.535 4.437 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cccs2)CC1 796215 NDWYBZKIEUHWBE-UHFFFAOYSA-N 382.407 4.258 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(OC)cc3)c2c1 952870 DKNGCPOHZLETAU-UHFFFAOYSA-N 394.427 4.340 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C)cc4)C3)n2)cc1 1362872 QEDZDSGUDSUOLP-GOSISDBHSA-N 377.444 4.073 0 40 GIAB COCCCNC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(C)cc12 2079758 XQBZFOPKLZWICM-UHFFFAOYSA-N 378.472 4.294 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@]31C 2108460 IDYWMJYLFADUEG-OAQYLSRUSA-N 395.846 4.070 0 40 GIAB biogenic NC(=O)c1sc(-c2ccsc2)cc1NC(=O)C(Cl)=C(Cl)Cl 2142911 CIAQALCBNOZLCZ-UHFFFAOYSA-N 381.693 4.400 0 40 GIAB Fc1ccc(N2CCN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)CC2)cc1 2458860 NUNIQSBBAYIAFO-UHFFFAOYSA-N 392.356 4.221 0 40 GIAB Cc1ccc2nc(CSc3ncc(C(F)(F)F)cc3Cl)cc(=O)n2c1 2624016 QNEVZOFUXQZYFE-UHFFFAOYSA-N 385.798 4.362 0 40 GIAB Cc1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1C 3164153 WJKILZZPCRURPK-ZIAGYGMSSA-N 395.714 4.317 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCSc1ncc(-c2ccccc2)[nH]1 4315541 QWCQWJYXCARPFQ-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB Cc1ccnc(NC(NC(=O)c2ccccc2C)(C(F)(F)F)C(F)(F)F)c1 4336749 MIQDVUYHWZHVER-UHFFFAOYSA-N 391.315 4.361 0 40 GIAB CC(=O)C(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1 4801809 DKKNMXWTCOOFCK-UHFFFAOYSA-N 382.456 4.239 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1ccc(Cl)cc1 4895042 HYAXVTUDIPGJAT-GFCCVEGCSA-N 388.880 4.049 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)c1 5269342 FGYLDESYENSAGU-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB CSc1ccccc1NC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 5317021 CCRRFBWUBLZQJP-UHFFFAOYSA-N 394.283 4.064 0 40 GIAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OC 5325236 HFZHECIKDLYTBP-UHFFFAOYSA-N 389.293 4.280 0 40 GIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1 5938118 ZSUCRIFVRBVIMX-UHFFFAOYSA-N 383.435 4.349 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1nnc(-c2ccccc2)o1 6083630 UJNIAIVAYWFNOW-UHFFFAOYSA-N 393.834 4.196 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1[N+](=O)[O-] 6478724 LPNZCWCVHXCHER-LICLKQGHSA-N 384.413 4.148 0 40 GIAB CC(C)(CNC(=O)c1ccccc1OCCOc1ccccc1)N1CCCCC1 6552134 PNBSEPVTTUGQNQ-UHFFFAOYSA-N 396.531 4.139 0 40 GIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCc1ccc(C)cc1 6711227 MORNOZLLJLNTHH-UHFFFAOYSA-N 380.517 4.388 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 6840613 NWYMZYBZZCCWHZ-UHFFFAOYSA-N 395.528 4.155 0 40 GIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1O[C@@H](C)CC 7078408 AKVLDKJBIXUZQS-HUCUOGIVSA-N 394.471 4.356 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc(C)c1Cl 7504604 CTTRMSRMQKDUHW-INIZCTEOSA-N 390.886 4.212 0 40 GIAB CSc1cccc2sc(N(CCN(C)C)C(=O)Cc3ccccc3)nc12 7599588 CVNXGVXWMSZIOP-UHFFFAOYSA-N 385.558 4.156 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1 7759296 TVNJEZDVIQEYLN-UHFFFAOYSA-N 385.851 4.010 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(OC)cc2)ns1 12111408 KGLWESRGAGMRGS-MRXNPFEDSA-N 387.436 4.149 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)NC[C@@H](c1ccc(F)cc1)N1CCCC1 12199312 UPEUKDXTLPZPDC-IBGZPJMESA-N 382.435 4.153 0 40 GIAB CCn1c(C)c(C(C)=O)c2cc(OC[C@H](O)CN[C@@H](C)c3ccccc3)ccc21 12421901 XSSCDLYTAFULIO-OXJNMPFZSA-N 394.515 4.263 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 12999658 HUZNHQWLKZFULC-UHFFFAOYSA-N 376.382 4.269 0 40 GIAB COc1ccc(-n2nc(C(=O)N(C)C3CCCCC3)nc2-c2ccccc2)cc1 13568893 LVPLEPJSMMPOJR-UHFFFAOYSA-N 390.487 4.348 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(C(C)(C)C)cc1 13676557 IKUWYHMATKVYNC-SFHVURJKSA-N 380.532 4.307 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 13715639 ZNZXYIBXRSRXNS-IBGZPJMESA-N 392.496 4.132 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2cccc3ccccc23)N2CCCC2)cc1 17911477 GNBVJYRVVGSSLV-DEOSSOPVSA-N 388.511 4.344 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCCc3ccc4c(c3)OCCO4)ccc2c1 18073443 SNMDODFQDOVEOY-INIZCTEOSA-N 391.467 4.082 0 40 GIAB CSc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143044 SBPYECXMZXBVEA-OAHLLOKOSA-N 394.500 4.314 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)[C@@H](C)Oc3ccccc3F)cs2)cc1 27990243 XQQAJUZGBFKYGU-OAHLLOKOSA-N 384.476 4.384 0 40 GIAB CC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1 28231237 TVWDFKMFKCLZPU-UHFFFAOYSA-N 393.395 4.085 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3ccc4[nH]ncc4c3)c2cc1C(C)C 29321505 AJOOOEXEVUCZSX-UHFFFAOYSA-N 376.412 4.458 0 40 GIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc4ccccc34)nn1C)C2 32074998 LWUJFJIWVAGYEO-UHFFFAOYSA-N 399.450 4.414 0 40 GIAB Cc1cccnc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1 32093032 IFVUICRFMBHXKZ-LLVKDONJSA-N 397.784 4.054 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN(C)Cc1ccccc1F 32870760 ADJOOLGPVDNXOR-UHFFFAOYSA-N 380.467 4.089 0 40 GIAB O=C(O)c1cccc(CSCC(=O)N2CCC(Cc3ccccc3)CC2)c1 32885584 CEHFMBSYMSUTRL-UHFFFAOYSA-N 383.513 4.099 0 40 GIAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104840 UGTOHIBDPOHLSZ-RLFYNMQTSA-N 384.549 4.435 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1nnc(-c2ccc(Br)o2)o1 38934009 ODMVLZBHIFMWED-VMPITWQZSA-N 394.612 4.397 0 40 GIAB COc1cc(CNC(=O)c2ccc(Br)o2)ccc1OC1CCCC1 40121350 TYVHZFREAVHNJW-UHFFFAOYSA-N 394.265 4.302 0 40 GIAB CCC[C@H](NC(=O)[C@@H](C)S(=O)(=O)Cc1cc(C)ccc1C)c1ccccc1 40121862 RDQITBCRPVGNQT-NQIIRXRSSA-N 387.545 4.264 0 40 GIAB N=C1NC(=O)/C(=C\c2ccccc2OCCCOc2ccccc2Cl)S1 41077998 VTXKWTCBZYLAAE-SFQUDFHCSA-N 388.876 4.327 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)cc1Br 41095868 RNGGIRUNGHRCQA-UHFFFAOYSA-N 380.307 4.207 0 40 GIAB C[C@@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccccc1 43456125 JEGWPAQKLPWEBV-LLVKDONJSA-N 377.238 4.103 0 40 GIAB O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cc(=O)c2ccccc2o1 43939713 QTSKIXKZOQGBJB-UHFFFAOYSA-N 389.436 4.015 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 44933149 TULIAJBVIRCGBA-APWZRJJASA-N 386.923 4.438 0 40 GIAB COc1ccc(CN(C)C(=O)CCCOc2ccc(Cl)cc2)cc1OC 48170119 AQQPPDRYWJIUIN-UHFFFAOYSA-N 377.868 4.175 0 40 GIAB O=C(Nc1cccc2cccnc12)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 48980010 UCWSOBIAZMLUMK-GOSISDBHSA-N 379.847 4.094 0 40 GIAB Cc1ccc2c(Nc3ccc4c(c3)OCCO4)c(C(=O)OC(C)C)cnc2n1 49004508 CRZRJALITJRGDS-UHFFFAOYSA-N 379.416 4.018 0 40 GIAB CC1CCN(c2nccnc2Oc2ccc(C(=O)NCc3ccco3)cc2)CC1 49006010 QMEBPFCUKICDNM-UHFFFAOYSA-N 392.459 4.028 0 40 GIAB Cc1cccc(-n2ccc(=O)c(-c3nc(-c4cccc(C(F)(F)F)c4)no3)n2)c1 49006345 LCMKUWSUYMVYMX-UHFFFAOYSA-N 398.344 4.277 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c1 57413235 CBBIMGCIBSDACK-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N(C)[C@H]2c2nc(C)n3ccccc23)cc1 57932393 VZLRWLNGAPSOIE-HSZRJFAPSA-N 398.466 4.447 0 40 GIAB COc1nc(C(=O)Nc2ccc(Sc3nncs3)cc2)cc2ccccc12 65551864 IALNQGIBKGSYEQ-UHFFFAOYSA-N 394.481 4.498 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1 70871749 PWHACHWXBNJGGX-KXKDPZRNSA-N 389.430 4.364 0 40 GIAB Cc1nc(N2CCOCC2)ccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72219655 KDPAIVUEDGTAAK-NRFANRHFSA-N 395.503 4.090 0 40 GIAB C[C@H](OC(=O)c1c(F)cc(N)cc1F)C(=O)Nc1ccccc1-c1ccccc1 72312506 VGZXTIBQECYDNR-ZDUSSCGKSA-N 396.393 4.398 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cn[nH]c1-c1cccc(Cl)c1 72328889 RIPZOYCKCXLYNC-UHFFFAOYSA-N 394.906 4.125 0 40 GIAB O=C(CCOc1ccccc1)N1CCC[C@@H]1c1n[nH]cc1-c1ccc(F)cc1 72380399 HGAIKLNMGCYRQW-HXUWFJFHSA-N 379.435 4.348 0 40 GIAB O=C(Cc1csc(-c2ccccc2F)n1)NCCn1ccc2ccc(F)cc21 72402561 LZVMCDHFCIASDZ-UHFFFAOYSA-N 397.450 4.402 0 40 GIAB COCc1cccc(C(=O)N[C@@H](Cn2cnc3cc(C)c(C)cc32)C2CC2)c1 79045591 FEFCEWMYSUWQGL-NRFANRHFSA-N 377.488 4.008 0 40 GIAB Cc1nc2sccn2c1CN(C)CC(=O)Nc1cccc(Cl)c1Cl 79094754 LPMJUPLYTUIILB-UHFFFAOYSA-N 383.304 4.082 0 40 GIAB COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl 85413187 JGDUAZNHTAAOSZ-YOEHRIQHSA-N 391.206 4.166 0 40 GIAB Cc1ccc(S(=O)(=O)C2(C(=O)Oc3cccc(C(F)(F)F)c3)CCC2)cc1 89637138 IDFOKMDWOMZKOV-UHFFFAOYSA-N 398.402 4.316 0 40 GIAB Cc1nnc([C@H]2Cc3ccccc3CN2CCOc2ccc(F)cc2Cl)o1 91733754 HRAKMMNMHBPGJR-GOSISDBHSA-N 387.842 4.349 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)CSC2CCCC2)CC1 96025882 JSXBIIACRAUCJJ-UHFFFAOYSA-N 392.634 4.413 0 40 GIAB O=[S@@](Cc1csc(-c2ccccn2)n1)c1ccc(Br)cc1 107942802 HHVHGEGBILLXLT-OAQYLSRUSA-N 379.304 4.275 0 40 GIAB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118925019 DCPCOYRRYCABSA-XCMMUJMZSA-N 376.537 4.283 0 40 GIAB C[C@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1cccc(-n2ccnc2)c1 173950776 LIHLVXQYECWHDQ-KRWDZBQOSA-N 397.482 4.426 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219360102 YBKNTIADHQUHBX-UXHICEINSA-N 399.487 4.280 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1cccc(C)c1)S(C)(=O)=O 220507720 TWLIPUIITVSLNA-IBGZPJMESA-N 388.533 4.104 0 40 GIAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222658712 WGGYXTDBKAELFX-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 222929311 JRRSCZXUNKLSDL-HSZRJFAPSA-N 394.559 4.302 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1 222950047 AMTMWFDDZHIIOM-UXHICEINSA-N 377.517 4.040 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 222976692 WEZRFMAZHSBAFC-GOSISDBHSA-N 398.522 4.435 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 223002471 JNXCLDHVKJKNOH-GOSISDBHSA-N 399.878 4.481 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1cccnc1 223448338 QEMSPYDLTPPXRB-IRXDYDNUSA-N 386.933 4.364 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)cc1 224237251 UJYHEEXNAKPBPJ-UHFFFAOYSA-N 394.924 4.002 0 40 GIAB CCOCc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OCC 224701384 WBESFNKBKCDZEN-UHFFFAOYSA-N 396.531 4.201 0 40 GIAB Cc1cccc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)c1C 224742764 ZLYJWIVSVAOFCR-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1C1CCCC1 225008524 UNDOXZXZNXCDMJ-RTWAWAEBSA-N 389.528 4.182 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225634871 RTBZDECRLVGOJR-QGZVFWFLSA-N 399.472 4.018 0 40 GIAB COc1ccc(-c2noc(CNC(=O)c3cc(C(C)C)c(OC)cc3C)n2)cc1 225669945 LUNGAGYIZSENFW-UHFFFAOYSA-N 395.459 4.116 0 40 GIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Br)c(C)c1)[C@@H]2C(=O)O 225735530 FXSOVLRGNVFBOP-WRFANHODSA-N 392.293 4.389 0 40 GIAB Cc1ccc(NC(=S)NC2(c3ccncc3)CCCC2)cc1N1CCCC1=O 225870120 MNOGUOXPTRUXOI-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1 226353590 IQQAWXLYTGKEOU-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 226358399 JQFKBAOCSKYBOH-UHFFFAOYSA-N 391.345 4.384 0 40 GIAB CCc1n[nH]c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c1C 257310660 UFZUTGGCNXQOMM-INIZCTEOSA-N 396.466 4.018 0 40 GIAB CCc1nnc(Nc2cccc([C@@H]3CN(Cc4ccccc4C)CCO3)n2)s1 257327404 XBEOWBARRIXILS-SFHVURJKSA-N 395.532 4.121 0 40 GIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCCCCC1 408548136 PQULISWNZMEERP-OAQYLSRUSA-N 384.501 4.070 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(Cl)cc2)C1=O 409096690 KXIRXSNLKDAIAH-YBEGLDIGSA-N 391.254 4.485 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)Nc1ccc(Cl)cc1 409159790 USAWXWXDONNARB-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)c1 409374122 XSBZOIKWQACQCJ-BAMDZGJYSA-N 383.447 4.284 0 40 GIAB CCNC(=O)[C@H](C)NC(=O)c1ccc(Oc2cccc(Cl)c2Cl)cc1 607449468 NLUUIJUHEHHZGO-NSHDSACASA-N 381.259 4.040 0 40 GIAB O=C(Cc1cscn1)NC1(c2ccc(Br)cc2)CCCCC1 617220373 XJGHFHPWDLTHLE-UHFFFAOYSA-N 379.323 4.424 0 40 GIAB CN(c1ncc(Cl)cn1)C1CCN(Cc2csc(C3CCCC3)n2)CC1 1889116540 CQXNURARGBDRKE-UHFFFAOYSA-N 391.972 4.345 0 40 GIAB Cc1cnc(Nc2ccnc(C[C@@H]3CCCN(C(=O)C4CCCCC4)C3)n2)s1 2037835105 ZKOACSPKOYSVTE-INIZCTEOSA-N 399.564 4.347 0 40 GIAB O=C(N1CCC1)C1(Nc2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1 2055751315 JMBCOEPJVTVMQO-UHFFFAOYSA-N 383.923 4.019 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 851747 WRQMQRXYQQUDJU-UHFFFAOYSA-N 388.467 4.317 0 40 GIAB Cc1sc2ncn(CC(=O)c3ccccc3)c(=O)c2c1-c1ccc(F)cc1 937686 GJGDJDFJFAEQHN-UHFFFAOYSA-N 378.428 4.455 0 40 GIAB COc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1 1105770 OGYIOACWCWIMCB-UHFFFAOYSA-N 389.201 4.098 0 40 GIAB biogenic O=C(O)CCCc1ccc2c(c1)CC1(C2)Cc2ccc(CCCC(=O)O)cc2C1 1855668 PJCMQCCSTFYTBF-UHFFFAOYSA-N 392.495 4.385 0 40 GIAB O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccccc1Br 2365397 MHWPHXYDTNGZDG-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2405843 ZCXOEONGUOUNNN-RBUKOAKNSA-N 391.475 4.028 0 40 GIAB O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCc2ccccc21 2720377 GSIJMQQYCUOLNH-UHFFFAOYSA-N 385.876 4.462 0 40 GIAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c1 3263745 MKSSVFAWOHOREE-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB COc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1OC 3429311 QIRDGQYTVOOVCC-UHFFFAOYSA-N 386.455 4.345 0 40 GIAB C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccc(Cl)cn1 3435389 WUTZFQSLBGVPMH-LBPRGKRZSA-N 398.846 4.083 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2ccccc2)cs1 3480472 HFENPNUGWWGTFX-OUKQBFOZSA-N 377.469 4.157 0 40 GIAB O=C(COC(=O)c1ccccc1NCc1ccco1)NCc1ccccc1Cl 3496712 XTRQGCNVGSCPQK-UHFFFAOYSA-N 398.846 4.018 0 40 GIAB COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(OC(C)C)cc3)s2)c1 4087719 DTESWOOQURLDIJ-UHFFFAOYSA-N 399.472 4.262 0 40 GIAB CC1(C)CC(O)CC(C)(C)N1C[C@H](O)COc1ccc(-c2ccccc2)cc1 4194906 VJJZUCIEDXKGJA-NRFANRHFSA-N 383.532 4.107 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(C)cc3C)c2=O)c1 4484252 IBFOMLNGPTXLFE-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N[C@H](C)c1ccccc1 4785288 BHDQMHLGBMKUSG-DYVFJYSZSA-N 391.500 4.254 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)n2)cc1 5178223 UBMSWCRAUWAAGO-CQSZACIVSA-N 394.500 4.356 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc(Cl)cc1Cl 5324046 WNILMVJCOAKYOG-UHFFFAOYSA-N 376.243 4.122 0 40 GIAB Cc1ccc(NCc2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 5448243 UCORWUPXDIOMEV-UHFFFAOYSA-N 387.896 4.109 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc2ccccc2c(=O)[nH]1 6028992 ZPPFPHAKNUPOTI-LLVKDONJSA-N 389.440 4.308 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(Cl)cn1 6086657 YBRPIYRFQDEMNU-UHFFFAOYSA-N 390.921 4.349 0 40 GIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1 6251093 STIZPCPQFQDMSL-UHFFFAOYSA-N 377.278 4.391 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1nc2ccc(NC(C)=O)cc2o1 6305030 QKGHZBKJGJVXGT-UHFFFAOYSA-N 375.384 4.200 0 40 GIAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N(C)C 6390985 YUHKNQDZIRYRHU-UHFFFAOYSA-N 397.953 4.016 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC3CCCC3)ccc2C)c1 6416135 QNNBJUBJMUYWAW-UHFFFAOYSA-N 386.517 4.085 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1 6551242 UYPSMENOHQYTAW-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB CCOc1ccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1OC 6790645 OQJZSZIBXSZTKB-UHFFFAOYSA-N 382.441 4.215 0 40 GIAB COc1cc2c(c(OC)c1OC)[C@@H](c1ccccc1OCC(C)C)CC(=O)N2 6820137 DKGQEJHPWMODPJ-OAHLLOKOSA-N 385.460 4.221 0 40 GIAB COc1cc(CNC(=S)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC 8150267 PWRFFVXRZJFPPL-UHFFFAOYSA-N 380.897 4.161 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(COc4ccccc4)nc32)c1 8990634 DQYSGTROLCXMNI-UHFFFAOYSA-N 399.454 4.273 0 40 GIAB COc1cccc(CNC(=O)c2csc(NC(=O)Nc3cccc(C)c3)n2)c1 9318823 DOURIDRSOMLOQV-UHFFFAOYSA-N 396.472 4.034 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(F)c1 10213118 DMVWWRMQUVAHIH-UHFFFAOYSA-N 387.451 4.117 0 40 GIAB COc1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccc(C)cc2)cc1OC 10254509 IVXHLUQCSKDSQR-UHFFFAOYSA-N 382.460 4.265 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 10330479 XUIIHKKWHFGNLF-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB Cc1csc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 10555267 VBOKNHIAPGOWSA-UHFFFAOYSA-N 385.514 4.269 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(F)cc1Cl)O[C@@H](C)C2 11231958 IBHPWVGINJGVBC-NSHDSACASA-N 379.815 4.219 0 40 GIAB C[C@@H](NC(=O)Cc1csc(COc2ccc(F)cc2)n1)c1ccc(F)cc1 11339927 ZJSVTLHPCJNBRX-CYBMUJFWSA-N 388.439 4.420 0 40 GIAB CCc1cccc(CC)c1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 12766669 IQDGSOXMLJQKOE-UHFFFAOYSA-N 377.488 4.167 0 40 GIAB COc1ccc(C2=NN(C(=O)C(C)C)[C@H](c3cc(OC)ccc3OC)C2)cc1 12779297 MZTHTAVDAALIHD-FQEVSTJZSA-N 382.460 4.046 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1cnn(-c2ccccc2)c1 12884697 UHVJBWOPYFVCQS-CYBMUJFWSA-N 390.270 4.263 0 40 GIAB Cc1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)c(C)c1 12886429 RUGUBCGHAVHMCO-HOTGVXAUSA-N 387.549 4.255 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716211 SRVQSBRRNXKGJJ-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB Cc1ccccc1/C=C/c1nc(SCC(=O)NCCC2=CCCCC2)n[nH]1 14190598 YBJUGDGKHXXDFS-VAWYXSNFSA-N 382.533 4.382 0 40 GIAB Cc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 15398052 SUQHXSHPJQARDT-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 17156399 SLPSHHGDZXVTHG-OAHLLOKOSA-N 383.879 4.460 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3F)cc2)(C(=O)NC)C1 19501194 RWKRQRKZMNYIKJ-DEOSSOPVSA-N 396.506 4.190 0 40 GIAB CCOCc1cc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)ccc1OC 19531142 MRXUGFQSTBZQLT-SFHVURJKSA-N 379.504 4.488 0 40 GIAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccncc3)oc12 20343606 LJVNJKPVLLKRKN-UHFFFAOYSA-N 383.043 4.305 0 40 GIAB CC(C)COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1 20548258 IYBJQJGSUIYYPO-UHFFFAOYSA-N 393.516 4.029 0 40 GIAB COc1ccc(Cl)c(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)c1 20720212 LYLURICOZGUSHI-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB Cc1sc(-n2cccc2)c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1C 21546272 KXHBJMPEJZICAT-ZDUSSCGKSA-N 393.468 4.310 0 40 GIAB O=C(c1cc(F)ccc1F)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605658 SXJHNWBOYIRGEN-UHFFFAOYSA-N 399.466 4.046 0 40 GIAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(Cc2ccc(Cl)s2)CC1 22802702 QFPANTBGYGKXLL-GFCCVEGCSA-N 394.953 4.392 0 40 GIAB COc1cc(OC)c(NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl 22897983 WCECGIIQADFVCG-UHFFFAOYSA-N 392.864 4.044 0 40 GIAB Cc1cc2oc(=O)cc(Cn3nnc(-c4cccc(Cl)c4)n3)c2cc1Cl 23074577 OSHSARYGEJGQMR-UHFFFAOYSA-N 387.226 4.110 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1cccnc1SC(F)F)O[C@H](C)C2 24646148 CXJVFOALSVXAGT-LLVKDONJSA-N 394.443 4.048 0 40 GIAB CC(C)[C@@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1 24928680 VAUHMWCRGZIMSJ-QGZVFWFLSA-N 389.908 4.015 0 40 GIAB C[C@H](Nc1nc2ccccc2s1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1 25710602 RQAHPYVCBBXYBV-LBPRGKRZSA-N 380.473 4.084 0 40 GIAB CCCCc1nnc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)s1 27563436 FYXLDXZPTCHUTE-ZRDIBKRKSA-N 375.494 4.330 0 40 GIAB O=c1c2ccccc2nc(SCc2ccccc2F)n1Cc1cccnc1 28343627 DHTQZAIISVKKEB-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB O=C(COC(=O)Cc1cccc(F)c1)Nc1cc(C(F)(F)F)ccc1Cl 28611238 JHMDOBMHDWSHQO-UHFFFAOYSA-N 389.732 4.222 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CCC[C@H]3c3cc(C)on3)c2c1C 29527194 XMHCGISAOCAIDS-AWEZNQCLSA-N 386.477 4.123 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 30022736 RXQQXRQCWVUVDP-UHFFFAOYSA-N 383.407 4.474 0 40 GIAB O=C(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1I 31702275 ZJCUEANZYGEYQX-UHFFFAOYSA-N 393.011 4.245 0 40 GIAB CCc1ccc(OCC(=O)Nc2nonc2-c2ccc3c(c2)CCCC3)cc1 32594079 SVKWIFQDMUEBDU-UHFFFAOYSA-N 377.444 4.195 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nccn2-c2ccccc2C)c(F)c1 32801654 RQVDYVUWTMQEMT-UHFFFAOYSA-N 383.448 4.253 0 40 GIAB CCn1c(SCCC(=O)NC2CCCCC2)nc2sc(C)c(C)c2c1=O 32870925 GXZRCOJHHRZTFJ-UHFFFAOYSA-N 393.578 4.026 0 40 GIAB Cc1oc(-c2cccs2)nc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 32899439 JBDKDFONMHAKAM-UHFFFAOYSA-N 382.894 4.186 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3c(-c4ccccc4)nsc32)cc2c1OCO2 35324551 PJNTUUPTGQGMFB-ZDUSSCGKSA-N 380.425 4.022 0 40 GIAB O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nccc(-c3cccnc3)c12 36359256 RCMKNDMBYCDUQY-UHFFFAOYSA-N 383.333 4.143 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCc2ccc(F)cc21 40117274 HBFSDDJSDHRPPR-UHFFFAOYSA-N 385.826 4.441 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N[C@@H](C)c3ccncc3)c12 40130187 ZZFRJPRZNSNRNA-ZDUSSCGKSA-N 377.492 4.258 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(Cn2ccnc2)cc1 44855431 VVVVAEXGJJRHGC-FQEVSTJZSA-N 375.472 4.272 0 40 GIAB CCCc1noc(CN2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)n1 48326556 SXJXNTPSVRAWDH-HNNXBMFYSA-N 383.492 4.182 0 40 GIAB CCc1ccc(-n2ccc(=O)c(-c3nc(-c4cccc(Cl)c4)no3)n2)cc1 49006366 GLKVJIWNOSRGFQ-UHFFFAOYSA-N 378.819 4.165 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2ccsc2c1=O 57425204 OFCOPAXJXAXQDQ-UHFFFAOYSA-N 391.493 4.046 0 40 GIAB O=C(Nc1cccc(OCCc2ccccc2)c1)N1CCC[C@H](N2CCCC2)C1 58216508 USJHPGYQCWAUIC-QFIPXVFZSA-N 393.531 4.400 0 40 GIAB COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1 59379342 LJOCJEYRXXJSIG-WOJGMQOQSA-N 396.468 4.196 0 40 GIAB COc1cccc(NC(=O)c2cc(O)c(OCc3cccc(Cl)c3)cn2)c1 61719531 OZKAAQKBMJFVNZ-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1ccc2[nH]ccc2c1 70666306 PCJXUJNNYXJAFV-UHFFFAOYSA-N 376.412 4.163 0 40 GIAB biogenic Cc1nc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C(C)C)s1 72402490 OIPJEIWIAYQCBA-UHFFFAOYSA-N 378.925 4.352 0 40 GIAB CC(C)c1noc(-c2ccnc(N3CCC[C@@H](C(=O)Nc4ccccc4)C3)c2)n1 78903664 XBDZWTMZCBBNBZ-QGZVFWFLSA-N 391.475 4.110 0 40 GIAB COc1cc(N[C@@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc(OC)c1 79111423 ATOCLTAJKXIISK-CQSZACIVSA-N 389.883 4.466 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCC[C@H](C(F)(F)F)C1 84403103 UVICOQBRBAEAKS-AWEZNQCLSA-N 398.347 4.249 0 40 GIAB CCc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 89286326 LTDOHJAXAAKHQQ-UHFFFAOYSA-N 395.480 4.293 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC(CSCc2ccco2)CC1 90608422 HETKFIWCOVSNJN-UHFFFAOYSA-N 391.967 4.329 0 40 GIAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1 100008186 REJTXKYACPXPSZ-JSODFGIGSA-N 381.516 4.156 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@H]3C2=O)c1 101168502 ZBLYLOUOOPRVGQ-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2ccco2)s1)c1ccccc1Br 206684880 CNLMKOJBGPISTM-INIZCTEOSA-N 392.274 4.115 0 40 GIAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922590 LCRQWQSPRVDBKU-LJQANCHMSA-N 398.522 4.338 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccs2)no1 223630943 YIMHBSXUBRRXBJ-QGZVFWFLSA-N 397.500 4.151 0 40 GIAB CC(C)(C)c1ccccc1OCCNS(=O)(=O)Cc1cccc(Cl)c1 223701083 SLWCWBAYXHXUQP-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224094442 XOMREHBUNPDPFV-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB Cc1ccc(C(=O)N(C)c2ccccc2)cc1N(C)S(=O)(=O)c1ccccc1 224296942 KAPRHGPNUMOYSX-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)NC(C)(C)Cc1ccccc1 225702604 MYUURYNKRLLETR-AWEZNQCLSA-N 376.294 4.354 0 40 GIAB CO[C@@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)s1 225703918 NAEVQWUYMGXJPW-NSHDSACASA-N 379.787 4.418 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)C1 248340303 USXJIDWZPYNERT-ZTNFWEORSA-N 399.510 4.346 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2ccc(OCc3c(C)noc3C)cc2)O[C@@H]2CCCC[C@@H]12 257200389 ADBPEFCFJLHLJJ-MLDBQTBOSA-N 398.503 4.395 0 40 GIAB Cc1noc(C)c1CC(=O)N1CCC[C@@H](Nc2cccc(F)c2)[C@H]1CC(C)C 257291574 QHPGUHHYVFPHNA-NHCUHLMSSA-N 387.499 4.491 0 40 GIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCCCCC1 409185720 PBBNWMLEFAARQY-HSZRJFAPSA-N 394.540 4.477 0 40 GIAB O=C(NC[C@@H](c1ccsc1)n1cccn1)c1csc(-c2ccccc2)n1 575614190 PCLJBLLOTKVSBK-KRWDZBQOSA-N 380.498 4.088 0 40 GIAB Cc1ccncc1CC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3 585100468 XWAGCRFSIYJYNH-KRWDZBQOSA-N 392.499 4.119 0 40 GIAB O=C(Cc1cncn1Cc1ccccc1)N1CC2(CC=CC2)[C@H]1c1ccccc1 649154200 IKWMREDSKCPTGM-XMMPIXPASA-N 383.495 4.394 0 40 GIAB CCn1c(CN2CCC(Cc3ccccc3)CC2)nc2cc(C(=O)O)ccc21 652367039 GPPUCAWONDNIEF-UHFFFAOYSA-N 377.488 4.209 0 40 GIAB CN(C)[C@H]1C[C@@H](CNC(=O)N[C@@H](c2ccc(Cl)cc2)c2ccsc2)C1 654401710 IZOLQCANHYRNOM-VHSSKADRSA-N 377.941 4.130 0 40 GIAB CCn1cc(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)c(C)n1 1615122252 QSPNPSUZBRYJGP-QFIPXVFZSA-N 384.499 4.014 0 40 GIAB Fc1ccc(CN2Cc3cn(CC4CC4)nc3[C@@H](COCC3CC3)C2)cc1F 2055751164 OCPOTUJCJOSHES-LJQANCHMSA-N 387.474 4.097 0 40 GIAB CCOC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(C)cc1 886750 KLBSODYIFGVESJ-UHFFFAOYSA-N 396.516 4.151 0 40 GIAB Cc1ccc2c(Br)cc(Br)c(OC(=O)N(C)C)c2n1 1073546 ORXDBBLJZJNBHG-UHFFFAOYSA-N 388.059 4.129 0 40 GIAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)cc1 1096503 ZWHVYVNXBFAATF-FQEVSTJZSA-N 387.439 4.049 0 40 GIAB COc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1972619 ADXVXPJLRMHRTR-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB O=C(CCCSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(F)cc1 2618991 XFKDGFQYMZAUST-UHFFFAOYSA-N 386.404 4.360 0 40 GIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)N1CCCCC1 2627451 XNJMIOWQIAHOLU-UHFFFAOYSA-N 388.467 4.380 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cccc2ccccc12 3353092 IVRAWRDLQPPDJA-AWEZNQCLSA-N 377.444 4.246 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1cc(=O)oc2cc(C)c(C)cc12 3383699 OHKDFFBCUULSQB-UHFFFAOYSA-N 396.512 4.202 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1Cl)c1cccc(C(F)(F)F)c1 3888490 SRFOKZHVEPLQES-UHFFFAOYSA-N 387.770 4.103 0 40 GIAB O=C(CSc1cn(Cc2ccccc2)c2ccccc12)NC[C@H]1CCCO1 4060638 SMLXAKAJEKPKEK-GOSISDBHSA-N 380.513 4.077 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C)c(C)c2)C[S@](=O)C3)c(C)c1 4224914 IXTNXWMBRLXIKP-MUUNZHRXSA-N 393.512 4.121 0 40 GIAB Cc1cc(C)cc(C(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)c1 4374669 MBFQBLHURKLJFY-UHFFFAOYSA-N 390.512 4.356 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccs3)c3ccccc32)cc1 4525630 MYHQGKUFUGQXDZ-JOCHJYFZSA-N 377.465 4.064 0 40 GIAB C[C@H]1C[C@@H](NC(=O)[C@]2(C)CC2(Br)Br)CC(C)(C)C1 4651072 WSBIMAVZWQQWPS-CWSCBRNRSA-N 381.152 4.214 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C)c1C 4836374 HIZKFSORVVCQJJ-UHFFFAOYSA-N 386.835 4.298 0 40 GIAB COc1ccc(NC(=O)COc2ccc(Nc3ccccc3)cc2)c(OC)c1 5199868 LJVUOEIIRJQBLC-UHFFFAOYSA-N 378.428 4.465 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc2c(c1)CCC2 6035571 UQDTWEVTVDLTNI-GFCCVEGCSA-N 394.452 4.318 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 6181096 LQHKYURSPBNOTD-UHFFFAOYSA-N 383.407 4.336 0 40 GIAB CCc1nc2c(cnn2-c2ccc(C)cc2)c(=O)n1-c1ccc(OC)c(Cl)c1 6769216 CMNVVHCYFWGCFW-UHFFFAOYSA-N 394.862 4.104 0 40 GIAB Cc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 6781252 ITYJNCAUNSRSHO-UHFFFAOYSA-N 380.451 4.262 0 40 GIAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cccc(Cl)c1Cl 6839976 GWTITYDROYNUOV-UHFFFAOYSA-N 394.254 4.043 0 40 GIAB C[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCCC[C@H]3C)sc2C1 6920447 KIDMRSCREYPPAI-NWDGAFQWSA-N 383.608 4.099 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1nc2ccccc2s1 6942565 GANGMYSZCABDFP-UHFFFAOYSA-N 388.876 4.373 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CCCC[C@@H]3C)cc2)cc1 7486660 XGUSHDHRGREEFZ-KRWDZBQOSA-N 395.503 4.151 0 40 GIAB Cc1ccccc1NC(=S)N1CCN(C(=S)Nc2ccccc2C)CC1 7526339 QQQIRDSFXDFXMZ-UHFFFAOYSA-N 384.574 4.015 0 40 GIAB CCCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 7668867 OKUJWMZPNINSOX-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1nc(-c2cccc(Cl)c2)no1 8006958 VLCICQIIOZQADU-UHFFFAOYSA-N 397.843 4.252 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)Nc4ccccn4)c(C)c32)c1C 8764965 RDLAWHXURJOLSY-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB biogenic CCCSc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1 8792833 TWCRFJPOPZZDQZ-UHFFFAOYSA-N 378.306 4.365 0 40 GIAB CCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1 8916408 KAAKILULTSYMOE-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB C[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@@H](C)c1ccc(F)cc1 8924564 DYFOYBCAFCJDOC-RYUDHWBXSA-N 383.341 4.267 0 40 GIAB Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccnc2)c1 9374622 PVIRKFZGKCMFAD-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1 12293453 XSFOFHBZXMJTLD-VQTJNVASSA-N 387.907 4.033 0 40 GIAB CC(C)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 12401754 JCGDDJRHDVQMOB-UHFFFAOYSA-N 396.512 4.368 0 40 GIAB COc1cc2nc(NC(=O)c3csc(-c4ccco4)n3)sc2cc1OC 12764595 KYXQBPLJIUUWJN-UHFFFAOYSA-N 387.442 4.282 0 40 GIAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccccc1 12798811 XBQJGNBGXCCBBA-UHFFFAOYSA-N 393.443 4.293 0 40 GIAB CN(C(=O)CSCC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1 12807438 UFQMHFOLLPSMJJ-UHFFFAOYSA-N 389.348 4.456 0 40 GIAB CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12971346 AHYDXROKPGLEQU-MHZGPWMTSA-N 396.531 4.231 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1 12985317 LRQIEFVQBYXPBY-ZDUSSCGKSA-N 386.908 4.073 0 40 GIAB COc1cc(CC(=O)Nc2cc(Cl)cc3cccnc23)cc(OC)c1OC 13022477 GBJLWELEDLIUBL-UHFFFAOYSA-N 386.835 4.095 0 40 GIAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(C)c1 13059451 KYVQZYUUYHPDGL-UHFFFAOYSA-N 377.444 4.108 0 40 GIAB Cc1ccsc1C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 13227770 PUNUWFDNWXLEGF-KRWDZBQOSA-N 378.501 4.352 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1OC 15700738 QOCZHEGXPSGRNB-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB COc1ccccc1C(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 16284499 ZGWVHWHSCSLFJT-UHFFFAOYSA-N 376.391 4.129 0 40 GIAB COc1ccc(CCC(=O)NCCSc2ccc(Cl)cc2)cc1OC 18205211 KSOXDVDPIHAWQN-UHFFFAOYSA-N 379.909 4.198 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 19081955 JPPYRTFLYWLVLC-RXVVDRJESA-N 383.511 4.336 0 40 GIAB Cc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)C[C@@H](C)O3)c2ccncc2)cc1C 19213556 CQXPBJNPMFMKOY-CJAUYULYSA-N 386.495 4.470 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(Cc2ccccc2)CC1 19700195 SNGSBFHJMIWWOK-UHFFFAOYSA-N 399.538 4.320 0 40 GIAB Nc1n[nH]c2nc([C@@H]3CCCCN3CCc3ccccc3)cc(C(F)(F)F)c12 19742904 LTIOMSSKRVTAGG-INIZCTEOSA-N 389.425 4.329 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCCC3)c(Cl)c2)cc1 20110365 GJWNRBZGVSKQGG-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB O=C(Nc1cccc(-c2ccc(CO)o2)c1)c1c(F)c(F)c(F)c(F)c1F 20143176 RGVQEHDWJOIJTM-UHFFFAOYSA-N 383.272 4.387 0 40 GIAB FC(F)(F)c1cccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 21324127 YBFGXGQBVQJOSV-UHFFFAOYSA-N 388.393 4.078 0 40 GIAB O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1cccc(F)c1 22766070 LKSQKPDNXJAKQB-OAQYLSRUSA-N 380.488 4.417 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccccc2)c1 26780030 VTKVBMOHAJYHTO-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB O=S(=O)(Nc1cccc(-c2noc(-c3cccc(F)c3)n2)c1)c1ccccc1 28221702 PMHLFBJNSZKRFC-UHFFFAOYSA-N 395.415 4.344 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1Cc1nc(C2CC2)no1 29820654 VCMSXXBIPTYGCG-HNNXBMFYSA-N 395.290 4.247 0 40 GIAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)NC2CCCCCC2)o1 32776081 PTEKOYDFMSXDPT-CYBMUJFWSA-N 375.494 4.065 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)n1c(C)nc2ccccc2c1=O 32809610 BQUFBWQMVNQYRJ-LBPRGKRZSA-N 389.908 4.030 0 40 GIAB COC(=O)c1c(C=O)c2ccc(OC)cc2n1Cc1ccc(F)cc1Cl 32917064 DXPDDIIKNFMPLL-UHFFFAOYSA-N 375.783 4.090 0 40 GIAB CC(C)c1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)Nc3ncnn32)cc1 36701617 FEPAYXGJEZOWOQ-BEVDRBHNSA-N 375.476 4.060 0 40 GIAB O=C1CCCN1c1ccc(CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)cc1 36752806 FLHDZOKGIBRZEL-IBGZPJMESA-N 388.515 4.144 0 40 GIAB CC(C)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1 40060588 ZJWWRZPRZKGPGY-UHFFFAOYSA-N 378.303 4.474 0 40 GIAB O=C(NC[C@H](O)c1ccccc1)c1cc2sccc2n1Cc1ccccc1 40787156 SJNBKFYDDHJQBD-FQEVSTJZSA-N 376.481 4.215 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2cccn2-c2ccncc2)o1 43277759 NIFZQGSHQBWSBY-UHFFFAOYSA-N 375.476 4.063 0 40 GIAB COc1ccc(OC)c(CNC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1 44031362 MDRBLFHPZOBVEK-UHFFFAOYSA-N 385.464 4.010 0 40 GIAB CN(CCCNC(=O)N[C@@H]1CCSc2ccc(Cl)cc21)CC(F)(F)F 45270673 NYEMZEFYOHBUJE-CYBMUJFWSA-N 395.878 4.060 0 40 GIAB Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3Cl)[nH]n2)CC1 46455255 XRRZTNTUGUUXEC-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)N[C@@H](C)c1ccccc1 49007728 NJTYQOGMJFIHMZ-AWEZNQCLSA-N 394.500 4.291 0 40 GIAB Cc1cccc(NC(=O)N2CCc3c(c(=O)c4cc(C)cc(C)c4n3C)C2)c1 49008108 CLQGBVNRDOYSOP-UHFFFAOYSA-N 375.472 4.054 0 40 GIAB CC(C)c1nc(CN(c2nccs2)S(=O)(=O)c2ccccc2)cs1 54176814 XIFNRGOTAASXLY-UHFFFAOYSA-N 379.532 4.119 0 40 GIAB COc1ccc(N(C(=O)c2ccc3c(c2)NC(=O)CS3)[C@@H](C)C2CC2)cc1 65575207 NXPPNWDIBQCBJP-ZDUSSCGKSA-N 382.485 4.185 0 40 GIAB CCc1ccc(Nc2n[nH]nc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 67284149 PWAQTDZGRGBTMB-UHFFFAOYSA-N 389.503 4.206 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1c(F)cccc1F 70038853 JITVUMJGCULOPN-OUKQBFOZSA-N 381.426 4.439 0 40 GIAB C[C@@H](C(=O)N1CCCCCC1)[S@@](=O)Cc1coc(-c2ccccc2Cl)n1 71846947 ZLVOOHDCAAFOGG-RMKBEBRYSA-N 394.924 4.035 0 40 GIAB NC(=O)c1ccccc1Oc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 72306425 DRDJXQJNVFBGOK-UHFFFAOYSA-N 399.406 4.485 0 40 GIAB O=C(Cc1cnn(-c2ccccc2)n1)Nc1cccc(C2SCCCS2)c1 84576802 QEJNFMRIICGFQS-UHFFFAOYSA-N 396.541 4.317 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3ccn(C(C)C)c3c1)CC2 85879170 DVANDTFIUJGFAR-UHFFFAOYSA-N 378.472 4.438 0 40 GIAB biogenic C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-c2ccccc2)n1C 89920291 XQJJABABXITPRJ-SJORKVTESA-N 397.519 4.067 0 40 GIAB CC(C)(C)C(=O)c1ccsc1NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 95960319 YNLIGRLBGWAKMS-UHFFFAOYSA-N 399.921 4.286 0 40 GIAB COc1ccc(CN2CCC3(CC2)C(=O)N(CC2CC2)[C@H]3c2ccccc2)cc1 96100274 BRVHEBBFCGDFHL-QHCPKHFHSA-N 390.527 4.271 0 40 GIAB COc1ccc([C@H]2O[C@H](C(=O)O)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1 98092052 MSVWUXLRSKRKFZ-CEXWTWQISA-N 399.443 4.156 0 40 GIAB in-vitro COc1cc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)ccc1O 100142705 HEXFTBPHDHZVAR-NVXWUHKLSA-N 392.503 4.003 0 40 GIAB Cc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=S)NCc2ccco2)C3)cc1 100425145 YQTFZQJPDBNJHZ-WOJBJXKFSA-N 383.561 4.138 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)Nc1ccc(Cl)cc1 210809153 REZWNJIVRNZYTD-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB Cc1ccc(SCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 219674504 MYDVNVOATZXKRB-CQSZACIVSA-N 394.334 4.433 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 222687015 HVZMUODAKVKQOK-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224173451 DDBVCCKJZOZZFY-QHCPKHFHSA-N 394.559 4.434 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1C 224599479 WGCPWVZFXLPDAM-NHCUHLMSSA-N 392.528 4.403 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3cccc4ccccc34)s2)cc1 224880147 YQCNYYFQTSKODH-UHFFFAOYSA-N 391.452 4.384 0 40 GIAB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225048120 HLYJTRDQNUHUJK-ZDUSSCGKSA-N 378.453 4.159 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1 225501460 XBIJCLFALLVGPH-HXUWFJFHSA-N 399.560 4.471 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225711907 IUIBJJPXBXJQDI-JOCHJYFZSA-N 380.532 4.260 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(C)c2)cc1 226355448 DWCFXCHRLIALPL-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cn1 253508510 RIGYQZYGTOVKFZ-JYCKLHGRSA-N 384.564 4.178 0 40 GIAB Cc1cc(Nc2ncccn2)cc([C@H]2CCN(C(=O)CCC3CCCC3)C2)n1 257221218 DOAKKSYIXSGQTP-SFHVURJKSA-N 379.508 4.210 0 40 GIAB O=C(CCC1CCCC1)N1CCO[C@@H](c2ccc(Nc3ccc(F)cn3)cn2)C1 257269066 MOKRRRAWTNXHKT-HXUWFJFHSA-N 398.482 4.230 0 40 GIAB O=C(NCc1ccc(-c2ccoc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 390830411 KXVWFZIUUYNJLR-UHFFFAOYSA-N 388.345 4.220 0 40 GIAB COc1cc(CO)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408554142 ZTKVBVQPLJLETK-UHFFFAOYSA-N 390.650 4.165 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1 408554454 SBFWSPUJUUMFPV-UHFFFAOYSA-N 376.478 4.488 0 40 GIAB COc1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 408627578 LVTQPZQRGSGGMO-UHFFFAOYSA-N 386.860 4.334 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1F 408706503 AKAIRKRIVZHDNS-LLVKDONJSA-N 381.234 4.433 0 40 GIAB CCCCSC1=NC(C)=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)N1 408988397 HVNJQULMDYMDPN-GOSISDBHSA-N 392.521 4.075 0 40 GIAB CCOC(=O)COc1ccccc1/C=C1\C(=O)N(CC(C)C)c2ccccc21 409121433 ZTUQXZASKJYZSM-UYRXBGFRSA-N 379.456 4.172 0 40 GIAB Cc1ccc(F)cc1C1(c2noc(-c3ccc(C(=O)NC(C)C)cc3)n2)CC1 561939634 DVPPMOHJVJAZKU-UHFFFAOYSA-N 379.435 4.402 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O 601084595 PBTSOZWYJRTQKD-AWEZNQCLSA-N 378.259 4.229 0 40 GIAB CCOc1cccc2cc([C@H](C)NC(=O)N[C@@H]3CCO[C@H]3c3cccnc3)oc12 623093552 VHANIDILOBZXGW-NQYLQCIDSA-N 395.459 4.117 0 40 GIAB C[C@@H](NC(=O)N[C@H]1CCCCc2cc(Br)ccc21)c1ccn(C)n1 661315887 UCGOAUCQDQCEKZ-PXAZEXFGSA-N 391.313 4.011 0 40 GIAB CCCN(Cc1ccc(F)cc1)C(=O)[C@H]1CCN(C(=O)OCc2ccccc2)C1 1264443648 RWZWLKIBWHRWDG-FQEVSTJZSA-N 398.478 4.223 0 40 GIAB O=C(NCCOc1ccc(Cl)c(Cl)c1)NC[C@@H]1CCOC2(CCC2)C1 1564790236 LTAUJDDLUKWPDE-CYBMUJFWSA-N 387.307 4.021 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C)n1 1615124258 DINVIZRDRQZZBP-HSZRJFAPSA-N 398.526 4.404 0 40 GIAB O=C(NCc1cccc2occc12)NC[C@H]1CCCN(Cc2cccs2)C1 1616044928 QXXOHWOWFNQQNP-MRXNPFEDSA-N 383.517 4.206 0 40 GIAB COc1cccc(-c2noc(C3CCN(Cc4ccc(OC)c(F)c4)CC3)n2)c1 1889264319 HYQVUSQHUHLDMU-UHFFFAOYSA-N 397.450 4.273 0 40 GIAB Cc1cc(OC[C@]2(O)CCCN(Cc3cncs3)CC2)cc(C)c1Cl 2037912059 FBUSAPUXONNHPD-IBGZPJMESA-N 380.941 4.209 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)NCc4ccc(F)cc4)c(N)c3cc2C1 661766 XLRKIDPVOIWFMS-GFCCVEGCSA-N 383.492 4.463 0 40 GIAB COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C)cc2c1 875773 YPZPICPELOFZAZ-UHFFFAOYSA-N 382.441 4.011 0 40 GIAB CCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21 1320425 JUCGEVGKPMGVET-DEOSSOPVSA-N 379.500 4.428 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccccc3C(F)(F)F)cc12 4032924 XEHBNJRHKIAVDY-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc1 4176213 WZQOSWQZQPIUPC-UHFFFAOYSA-N 379.485 4.117 0 40 GIAB Cc1ccn2c(NC(=O)c3ccc4c(c3)OCO4)c(-c3cccs3)nc2c1 4597450 QIXVGDJNXCHJPB-UHFFFAOYSA-N 377.425 4.352 0 40 GIAB O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Cl)cn1 4668881 MFVFWLRZIUENGB-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871069 ORLWVQLWKYVYNX-YJBOKZPZSA-N 392.455 4.347 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)O 5191981 BYVMCUXQCMJSRL-PZJWPPBQSA-N 392.455 4.123 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccco1 5421474 AZEYWHXWYYPZHH-NRFANRHFSA-N 399.805 4.080 0 40 GIAB C[C@H](NC(=O)CCNC(=O)c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 5454402 WTNAZQCNTMBSAX-HIGJEIRPSA-N 388.939 4.181 0 40 GIAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cc2ccccc2o1 5482745 JEFQGWATAHNWKL-UHFFFAOYSA-N 394.740 4.078 0 40 GIAB CC(=O)c1cccc(OCC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1 5607512 XZAQGNLUECARQB-UHFFFAOYSA-N 394.452 4.233 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 5886915 YTTUPUSZIYUMLK-UHFFFAOYSA-N 396.516 4.268 0 40 GIAB O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147211 QWKNNBHFOUPJBT-UHFFFAOYSA-N 385.420 4.271 0 40 GIAB Cc1cccc(-c2noc(CN(C(=O)COc3cc(C)ccc3C)C(C)C)n2)c1 6736990 BYKCBURODMIFNM-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB COc1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1Cl 6790807 XRWMGQQKAVMCMM-UHFFFAOYSA-N 387.650 4.024 0 40 GIAB Cc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(N(C)C)cc1 6961694 OIYHKVHQUVTFJN-RGEXLXHISA-N 376.504 4.126 0 40 GIAB O=C(COc1ccccc1)NCCCc1nc2ccccc2n1Cc1ccccc1 7343651 JWIRPBBJYIBJIL-UHFFFAOYSA-N 399.494 4.212 0 40 GIAB O=C(Nc1cccc(I)c1)c1ccc(N2CCCC2)cc1 7382899 RDFFQFJWZNJKAQ-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB CC(=O)Nc1ccc(CC(=O)OCCOc2ccc(Cl)cc2Cl)cc1 7512321 HIAXMRIABSSQTL-UHFFFAOYSA-N 382.243 4.117 0 40 GIAB COc1ccc(OCCSc2nnc(Nc3ccccc3OC)s2)cc1 7713602 YQCSLMXBIRJUIE-UHFFFAOYSA-N 389.502 4.470 0 40 GIAB CC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cccc(F)c2)cc1 7876358 BFIAPXIFOLIOMH-ZDUSSCGKSA-N 385.468 4.044 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CSCc1ccccc1 8039281 UCDLTSYFMINXMB-UHFFFAOYSA-N 378.497 4.170 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N=Cc1c(F)cccc1O2 8195593 ZAGMBHJEHZRLHM-UHFFFAOYSA-N 398.415 4.491 0 40 GIAB Cc1ccc(/C=C/C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)o1 8395124 HVPHJYGYXIUWAQ-ZHACJKMWSA-N 383.835 4.496 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 8664920 VDWBDMFFVMPYFF-OAQYLSRUSA-N 382.419 4.242 0 40 GIAB c1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCC5)o4)c23)cc1 8704466 GLYSKQRMURCAJH-UHFFFAOYSA-N 395.513 4.488 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc(Br)s2)c(C)n1C1CC1 8757763 ORXOUBGCBWPPSP-UHFFFAOYSA-N 382.279 4.304 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(F)cc3)ccc21 8959048 QEXQXVRSZWOLJQ-UHFFFAOYSA-N 398.478 4.415 0 40 GIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)C(C)(C)C)s3)CC2=O)cc1Cl 9199885 ABCCNONWZAGZIS-NSHDSACASA-N 392.912 4.005 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1 12111309 WELLFYSPCCBEIW-ZDUSSCGKSA-N 385.395 4.071 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CC=C(c2ccccc2)CC1 12550462 MCCCTTUZPXKNST-UHFFFAOYSA-N 385.389 4.371 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)c1 12756866 HMDJKLQTSNOKRC-UHFFFAOYSA-N 390.487 4.223 0 40 GIAB CCOc1ccc(OCCCC(=O)N2CCCc3c(C(=O)OC)cccc32)cc1 12794178 ZWGMNSNRBGLGTQ-UHFFFAOYSA-N 397.471 4.010 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12799995 GYGYQQBEXSIWMH-UHFFFAOYSA-N 380.341 4.374 0 40 GIAB COc1cccc(C(=O)NCC(=O)Nc2ccccc2Oc2cccc(C)c2)c1 12849822 CSRDHBKJAAKIMP-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB CC(C)(C)c1cc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)on1 12981583 LTFCFTQLVMBYCH-UHFFFAOYSA-N 393.443 4.242 0 40 GIAB Cc1ccccc1N1CCN(CC(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 13062106 UQIWFDFQFQKQAO-LJQANCHMSA-N 395.572 4.035 0 40 GIAB CCc1ccccc1Nc1nc(N)nc(CN(C)Cc2cccc(Cl)c2)n1 13063292 VVIZIUQXGUWANH-UHFFFAOYSA-N 382.899 4.045 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 13709886 CCRYDUJUIYZWKD-AWEZNQCLSA-N 379.287 4.110 0 40 GIAB CC[C@@H](NC(=O)Cc1ccc(OC)cc1OC)c1ccc(Br)cc1 14118910 YBYSHGKTVRXLKL-QGZVFWFLSA-N 392.293 4.276 0 40 GIAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC(c2ccccc2)=N1 14222812 VYEPGGOBKLEFAX-UHFFFAOYSA-N 386.451 4.281 0 40 GIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 15243321 KHCIDBDGKFHICE-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CCCCCC2)cc1 16442787 CLDKLSSHOBAMMJ-QGZVFWFLSA-N 395.503 4.151 0 40 GIAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2ON1c1ccccc1 17970384 KQRUZMIDWXROHC-ZLNRFVROSA-N 398.462 4.042 0 40 GIAB CC(C)(C)[C@H]1CCc2onc(C(=O)N3CCCC[C@H]3CCN3CCCC3)c2C1 19082423 VOYVVTFATHRADG-ROUUACIJSA-N 387.568 4.306 0 40 GIAB Cc1nc(N(C)c2ccccc2)sc1C(=O)Nc1ccc2c(c1)OCCO2 22245339 PWQJBDNHNGLXQM-UHFFFAOYSA-N 381.457 4.243 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 22533766 GQKJQGGJPKXISV-HNNXBMFYSA-N 386.517 4.200 0 40 GIAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCCCC2)cc1 22853122 YWALJLPCQSRUQN-QGZVFWFLSA-N 386.521 4.033 0 40 GIAB O=S(=O)(Nc1cccc(OC(F)(F)F)c1)c1cccc(Br)c1 24429780 LOBIOFZCODYTGK-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB COc1ccc(CC(=O)N2CCCc3cc(C(F)(F)F)ccc32)c(OC)c1 24470654 DQYGWIQVNZUTQJ-UHFFFAOYSA-N 379.378 4.245 0 40 GIAB COc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)c(OC)cc1Cl 27975292 HLIUIEKVRCQFNX-GFCCVEGCSA-N 375.852 4.252 0 40 GIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccccc1Oc1ccccc1 28970285 QRBZDXWECJJDKM-UHFFFAOYSA-N 391.452 4.049 0 40 GIAB C[C@H](C(=O)Nc1cccc(NC(=O)CCCc2cccs2)c1)n1cccn1 31613606 NRIXOPGHCRMRBU-OAHLLOKOSA-N 382.489 4.106 0 40 GIAB C[C@]1(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)CC1(Cl)Cl 31894685 SHFLRDUDFIPFDP-CZUORRHYSA-N 393.717 4.316 0 40 GIAB CSc1ccc(Cl)c(C(=O)NC[C@@H](C)N2CCc3sccc3C2)c1 31964607 AZFURECVGHNJIO-GFCCVEGCSA-N 380.966 4.300 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@@](O)(C(F)(F)F)C2)cc1 32101088 XZRNGRCOOOWCIE-KRWDZBQOSA-N 382.769 4.150 0 40 GIAB CCc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1 33088662 QRCZGPUCRPQOOM-UHFFFAOYSA-N 392.480 4.307 0 40 GIAB COc1cccc(-c2csc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c23)c1 36646068 ZAJIZGQZIMHODI-UHFFFAOYSA-N 394.427 4.156 0 40 GIAB COc1ccc(-c2cc(OC)c3cc(NC(=O)C(F)(F)F)ccc3n2)cc1 38486609 WYVVSLIIJHBRSS-UHFFFAOYSA-N 376.334 4.420 0 40 GIAB CCN(Cc1cccc(NC(=O)Cc2ccc(C)cc2)c1)C(=O)C(F)(F)F 40090462 HBBHIOHLZQNMMC-UHFFFAOYSA-N 378.394 4.087 0 40 GIAB CC(C)(C)[C@@H](NCN1C(=O)NC2(CCCCCCC2)C1=O)c1ccc(F)cc1 40149159 XWTNDXJKLRMYDP-SFHVURJKSA-N 389.515 4.495 0 40 GIAB COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 40485866 SDMPWEWIFOMZJD-NRFANRHFSA-N 390.414 4.282 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cn2)n1 48290136 CNZLFHYNJKNCTI-UHFFFAOYSA-N 375.476 4.296 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1nc2ccccc2[nH]1 55441888 QBBHFWPDUBYHCU-AUUYWEPGSA-N 392.459 4.037 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 57426387 FAACGNIDFQSISG-UHFFFAOYSA-N 391.493 4.128 0 40 GIAB Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2C(C)C)CC1 57670211 YAWXAANGTKDJAO-IBGZPJMESA-N 390.963 4.125 0 40 GIAB C[C@H](C(=O)Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 57815836 YCTWAOBYPUEDPY-CQSZACIVSA-N 378.303 4.143 0 40 GIAB CCn1ccc2cc(NC(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)ccc21 58109515 UIRPQINDSGYLNI-INIZCTEOSA-N 381.501 4.214 0 40 GIAB Cc1c(C(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)oc2c(Cl)cccc12 58227645 MXDOYYADVNILGM-UHFFFAOYSA-N 384.867 4.410 0 40 GIAB CC(=O)NCCCc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1 58246140 VREDZTVIJSUTJS-UHFFFAOYSA-N 380.469 4.244 0 40 GIAB O=C(NCc1cccc(COc2ccccc2)c1)[C@@H](c1ccccc1)n1cccn1 58282246 CLYPNWUDLWOWHM-XMMPIXPASA-N 397.478 4.368 0 40 GIAB N=c1nc(Sc2ccc(/C=N/Nc3ccccc3)cc2[N+](=O)[O-])ss1 59488817 OPVMDAJINDJJIG-SJHDLYFVSA-N 389.487 4.189 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1csc(-c2ccccc2F)n1 64292322 CFRPERSVCJNJTE-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CCN(CC)C1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1 66395140 CTDZBNWXVGHDJO-UHFFFAOYSA-N 393.531 4.135 0 40 GIAB CC(C)c1noc([C@H](C)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)n1 66830895 YBXJRGUMMKVYAL-AWEZNQCLSA-N 391.903 4.147 0 40 GIAB C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)NC[C@H](O)c1ccc(F)cc1F 78868895 BIVDDBMXMCGCDA-DIFFPNOSSA-N 387.348 4.012 0 40 GIAB COc1ccc(-c2cncc(C(=O)N(C)[C@@H](C)Cc3ccc(O)cc3)c2)cc1 95972221 TZVRXJBNGKZJSY-INIZCTEOSA-N 376.456 4.166 0 40 GIAB COc1ccc(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 100213607 GABBENKYOSCVRA-MCEIDBOGSA-N 397.588 4.287 0 40 GIAB COC(=O)[C@H](C)c1ccc2cc(OC(=O)COCc3ccccc3)ccc2c1 117564223 ISEKWRXIPUMULW-MRXNPFEDSA-N 378.424 4.239 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 151454209 JSAVPDPTDWRBSF-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccccc2n1)c1cncc(Br)c1 206898785 AGIGFQIENMBBJY-UHFFFAOYSA-N 393.244 4.411 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 222682671 MMJSNJAEGAMYSN-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1 223408154 FFXMFWGJIUPBFM-RTBURBONSA-N 381.526 4.324 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224379220 IAIUCPMWCNHXOR-NRFANRHFSA-N 384.495 4.010 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 224665863 UWOATQQIJUBFBE-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC2CCCC2)cc1 225028533 MWWHWAXNSGYVSM-UHFFFAOYSA-N 381.881 4.471 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1OC 225130556 SVZARRKCTUCZOJ-UXBLZVDNSA-N 398.484 4.313 0 40 GIAB CCCSc1nnc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)s1 225449578 IOINXUGTGGXBSD-UHFFFAOYSA-N 395.531 4.003 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1 225544858 HCHZTKOEYQXXND-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB CCc1cccc(CC)c1NC(=O)CCc1nc(-c2cccc(OC)c2)no1 225825084 SQOIZKBEUBLYFY-UHFFFAOYSA-N 379.460 4.441 0 40 GIAB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)cc1C(=O)OC 225831369 ZSYLFUCGYIVEFI-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB CN(C)C(=O)c1sc2nc([C@@H]3CCCN3Cc3ccc(F)cc3)ccc2c1N 257344040 ZVNBRCXFPPOOKL-KRWDZBQOSA-N 398.507 4.057 0 40 GIAB Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N 409416101 FTZNDWDWCRLNOG-UHFFFAOYSA-N 378.234 4.302 0 40 GIAB O=C(CCc1ccccc1F)NC[C@H](O)c1ccc(-c2ccsc2)s1 618255304 ARHKYRJGUCUOCT-INIZCTEOSA-N 375.490 4.398 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)c1 670695497 IKRQOIHSFFVBFN-OAHLLOKOSA-N 393.555 4.105 0 40 GIAB Cc1cccc(-c2cncc(C(=O)N3C[C@@H](C)C(=O)N(C)c4ccccc43)c2)c1 676180060 UZGYTLYDQWHBMM-QGZVFWFLSA-N 385.467 4.316 0 40 GIAB O=C(c1cc(C2CC2)on1)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1 1888906619 KEFXBUOPYHSEMN-UHFFFAOYSA-N 382.851 4.168 0 40 GIAB COc1ccc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1 878108 PIYSBNRYJJQIBI-UHFFFAOYSA-N 389.411 4.224 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC(C)C)cc12 878438 KZSDHWNJPSDHJJ-UHFFFAOYSA-N 397.544 4.271 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2cc3cccc(OC)c3oc2=O)c(C)c1 902046 HUFZBYUSSWZFDN-UHFFFAOYSA-N 380.444 4.209 0 40 GIAB Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)sc2n1 950125 WLCUWCREKOATQY-UHFFFAOYSA-N 383.473 4.313 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)N1CCCCC1 987110 NUXYVXKVYLKTAG-UHFFFAOYSA-N 385.533 4.006 0 40 GIAB COc1ccc2[nH]cc([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)c2c1 1392512 UCWDXCMOMGQQAH-OAHLLOKOSA-N 388.345 4.242 0 40 GIAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cccc(OC)c1OC 1426135 CRTMMFSRDMXNDQ-QFIPXVFZSA-N 390.439 4.484 0 40 GIAB COc1ccc(-c2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1OC 2154952 VWWPDECCXUNJBA-UHFFFAOYSA-N 392.363 4.289 0 40 GIAB biogenic COc1ccc(-c2noc(CCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 2364510 JXROPEXZXXANHN-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 2659822 FGRRNXXVUTXUGU-UHFFFAOYSA-N 390.420 4.371 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)c1 2786607 MOYBTTYEIFOFGN-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB Cc1ccc(C(=O)c2cccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1C 3150495 YJXHKWAMUIZOJD-UHFFFAOYSA-N 399.402 4.033 0 40 GIAB O[C@H](CNC(=S)Nc1ccccc1)CN(c1ccccc1)c1ccccc1 3212019 JHCDFBNVJGIWCB-OAQYLSRUSA-N 377.513 4.172 0 40 GIAB Cc1ccccc1OCC(=O)OCC(=O)Nc1ccccc1Oc1ccccc1 3217175 ZLQOJZLGAYHNNI-UHFFFAOYSA-N 391.423 4.348 0 40 GIAB CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1 3348335 KAFRHFJWYLVYAU-UHFFFAOYSA-N 378.457 4.071 0 40 GIAB Cc1c(CC(=O)NCc2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 4089802 LDSJZSHZYASMRJ-UHFFFAOYSA-N 391.467 4.064 0 40 GIAB biogenic Cc1c(CC(=O)NCC(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 4089973 CAAQFEMDTGEXSE-UHFFFAOYSA-N 381.472 4.350 0 40 GIAB biogenic COc1ccc2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)[nH]c2c1 4252288 GSTFSIAXIMIDRO-MRXNPFEDSA-N 399.516 4.144 0 40 GIAB Clc1ccc(CSc2nnc3ccc(-c4ccc5c(c4)OCO5)nn23)cc1 4376746 OMMOARJATJABSW-UHFFFAOYSA-N 396.859 4.466 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)c1c(ccc3ccccc13)N2 4459126 YOGMKOLYLHCAIH-QGZVFWFLSA-N 375.815 4.107 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 4867249 PLIORKUORBAFSQ-ZKKFKWFVSA-N 399.877 4.429 0 40 GIAB O=C(O)C[C@H](NCc1ccco1)C(=O)OC1CCCCCCCCCCC1 5025084 MZIKXQDTTMHXNO-IBGZPJMESA-N 379.497 4.429 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCc1cc(C(C)=O)ccc1OC 5430202 NFPPXERNQLSBLR-UHFFFAOYSA-N 381.501 4.392 0 40 GIAB CCn1nc(NC(=O)c2ccc(OC)c(OC)c2)c2cc3cc(C)ccc3nc21 5478223 BLQPFFFPUPRQOJ-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB O=C(Nc1ccc(Br)cc1C(=O)O)c1ccccc1Br 5945871 IOUXLFPRGGXTKF-UHFFFAOYSA-N 399.038 4.162 0 40 GIAB O=C(COc1ccc2ccccc2c1)Nc1cc(Cl)ccc1N1CCOCC1 6247987 ZOOUTWJHSMBOAW-UHFFFAOYSA-N 396.874 4.347 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)N(C)Cc3ccc(Cl)cc3Cl)CC2=O)cc1 6509789 PYHNRKRGVREXGS-OAHLLOKOSA-N 391.298 4.313 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(C2CC2)nc2ccccc12 6654633 DLBCTRRMIAVTGC-UHFFFAOYSA-N 375.428 4.332 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 6779326 DUEFFTMPGMGJLH-IBGZPJMESA-N 388.895 4.359 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(CN2CCCC2)cc1 7923732 KKTWMLXKUDUFST-UHFFFAOYSA-N 377.315 4.448 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1CN1CCCC1 8012182 PXFLOSUIEISONN-UHFFFAOYSA-N 388.515 4.015 0 40 GIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3)C2=O)c1 8169637 PHNIORJXROWXDZ-MHWRWJLKSA-N 384.482 4.084 0 40 GIAB Cc1nnc(SCC(=O)NCCc2c[nH]c3ccccc23)n1C1CCCCC1 8208912 DMAYDGIUFCFBAO-UHFFFAOYSA-N 397.548 4.024 0 40 GIAB COc1cc(C(=O)OCc2nnc(-c3cccs3)o2)ccc1OCC(C)C 8324694 YZPXIYNEFYPWPS-UHFFFAOYSA-N 388.445 4.199 0 40 GIAB Cc1ccccc1OCc1nn(CC(=O)Nc2cccc(F)c2C)c(=S)o1 8571613 SBEPBTRGJILOHX-UHFFFAOYSA-N 387.436 4.179 0 40 GIAB COc1ccc([C@@H]2C[C@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)cc(C)c32)cc1 8686936 YKCPJOFNMLHJSR-HTAPYJJXSA-N 398.528 4.378 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)C3CCCCC3)ccc1O2 8961312 CFVGQPYCQXFSQZ-UHFFFAOYSA-N 386.473 4.427 0 40 GIAB Cc1ccc([C@@H]2N(c3ccccc3)C(=O)C[C@@H]3C(=O)Oc4ccccc4N23)cc1 9264835 BDFTVPOSNKHBRD-NFBKMPQASA-N 384.435 4.225 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)C(=O)c3ccc(C)cc3)n2)cc1 9514193 YXJKWHAZOKWCSI-UHFFFAOYSA-N 380.469 4.129 0 40 GIAB Cc1cccn2cc(COc3ccc(C(=O)NOCc4ccccc4)cc3)nc12 10895305 OLFBQPLUPNUEPL-UHFFFAOYSA-N 387.439 4.083 0 40 GIAB COc1cccc(-c2cc(CNC(=O)COc3ccc(C(C)C)cc3)no2)c1 11613502 DOXABYUWXGCOMP-UHFFFAOYSA-N 380.444 4.169 0 40 GIAB CCc1ccc(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1 11667196 SDTDOILPZXQPTL-UHFFFAOYSA-N 389.455 4.201 0 40 GIAB O=C(CSCc1ccc(F)cc1Br)NCc1ccc(F)cc1 12667375 DRKRMDVPQBGNRE-UHFFFAOYSA-N 386.261 4.277 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCNC(=O)Nc1ccccc1 12790205 BPDDDHBPGMDZIG-UHFFFAOYSA-N 380.275 4.164 0 40 GIAB Cc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1C 12916146 LQHKBFGHZVOUAN-XMMPIXPASA-N 388.467 4.350 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(Cc4ccccc4)n3)ccc21 12922438 GHSRVJAWGQTMDV-UHFFFAOYSA-N 384.526 4.113 0 40 GIAB CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)cc1 12940735 PGUKMTMBXRLVNM-UHFFFAOYSA-N 395.499 4.500 0 40 GIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)Cc4ccccc4)cc3)nn2)n1 13009855 CPQSEAHXYOJYSI-UHFFFAOYSA-N 398.470 4.204 0 40 GIAB CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1occc1Br 13957911 QXEIPDAHCLZEJH-UHFFFAOYSA-N 390.237 4.143 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 13992690 KQVDLTSMKZJHFQ-SFHVURJKSA-N 388.467 4.331 0 40 GIAB O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NC1CCN(C2CC2)CC1 14528514 LOFCGXYUCTZDDV-UHFFFAOYSA-N 376.500 4.060 0 40 GIAB CCCCOC(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1 16740501 DCVLVTNLWBTBPF-UHFFFAOYSA-N 389.521 4.068 0 40 GIAB Cc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCCC1=CCCCC1 16842279 FBGFRVWJVXIIEO-UHFFFAOYSA-N 399.491 4.065 0 40 GIAB COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)c1 17120437 YUEYZLPFRKCLRG-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3C)CC[C@H]21 19499200 VJGSEGBRKHGTKR-DNVJHFABSA-N 380.507 4.361 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19501238 MWSOANYWIMLTBE-VWLOTQADSA-N 392.543 4.393 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)c1C 19558160 NJZDACXMGXOPCU-IBGZPJMESA-N 396.466 4.127 0 40 GIAB Cc1c(CN2CC[C@H](c3cc(COc4ccc(C(C)C)cc4)[nH]n3)C2)cnn1C 19704540 ADOXTCQPSRGSDD-IBGZPJMESA-N 393.535 4.144 0 40 GIAB O[C@@H](CSc1ccccc1Cl)CN1CCN(c2cccc(Cl)c2)CC1 20385233 YZLZJOIWXDURDK-QGZVFWFLSA-N 397.371 4.269 0 40 GIAB O=C(CSc1nnc(Cc2c[nH]c3ccccc23)o1)Nc1cccc(F)c1 21682093 XQKJWFXOUYJUFV-UHFFFAOYSA-N 382.420 4.012 0 40 GIAB CCOc1cc(CNCCN(C)C)cc(Cl)c1OCc1ccccc1F 22075707 AVWOJSVJBRPZDQ-UHFFFAOYSA-N 380.891 4.108 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3cccc(C(F)(F)F)c3)c12 22976240 OQERMXQTVJAISJ-UHFFFAOYSA-N 388.393 4.103 0 40 GIAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 24101389 OGAUBUODYQVJID-UHFFFAOYSA-N 396.468 4.311 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(O)c3oc4ccccc4c3n2)cc1 24821562 KGUPIFFAZYXCED-QGZVFWFLSA-N 375.428 4.427 0 40 GIAB CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCc3sccc3C2)cc1 26709121 NNZYMGTXHZOCGT-UHFFFAOYSA-N 398.557 4.129 0 40 GIAB CCN(C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1nc2ccccc2s1 26909090 AJGGXFAUIWKVSB-QGZVFWFLSA-N 395.484 4.081 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1SCC(=O)Nc1ccc(F)cc1 27490428 GSEFJCNDMQVEQP-UHFFFAOYSA-N 399.447 4.057 0 40 GIAB C[C@H](OC(=O)c1ccc(N2CCCCC2=O)cc1)c1nnc(-c2ccccc2)o1 27823479 FMZVZBPBJLZFJD-HNNXBMFYSA-N 391.427 4.172 0 40 GIAB Fc1cc(CSc2nnc(NC[C@@H]3CCCO3)s2)c2ncccc2c1 31620162 QDSODGZKMXPJOY-AWEZNQCLSA-N 376.482 4.109 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)c3cc(C)c(C)s3)CC2)c(OC)c1 32859737 AYNBZQYJUKSUPJ-UHFFFAOYSA-N 387.501 4.320 0 40 GIAB O=C(NCC(F)(F)F)c1cccnc1Sc1ccc(Br)cc1 32990965 YTVHYSXOWBJWKN-UHFFFAOYSA-N 391.212 4.287 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cc(Cl)ccc1F 33053154 ADAZFCINUOSRQL-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB COc1ccc2ccc(-c3nn4c(-c5cccc(F)c5F)nnc4s3)nc2c1 35326247 YXCLKHMLMIDPHJ-UHFFFAOYSA-N 395.394 4.355 0 40 GIAB CCOc1ccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc1OCC 44905191 QOWSVWAGWZVGDI-UHFFFAOYSA-N 396.531 4.400 0 40 GIAB Cc1c(Br)c2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1 58044727 JOCUYLHWAYFOPF-UHFFFAOYSA-N 399.288 4.003 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3cc(-c4ccccc4C)no3)CC2)c1 58265930 FXJCRBKNZKUNIK-UHFFFAOYSA-N 376.460 4.313 0 40 GIAB COc1ccc2ccc(OC(=O)C3CCN(c4ccc(Cl)nn4)CC3)cc2c1 58367342 CKKGLYXRORIDMR-UHFFFAOYSA-N 397.862 4.114 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCc3cc(F)c(F)cc32)cc1)c1ccco1 58457048 YSQLUPROFNUWLD-UHFFFAOYSA-N 382.366 4.403 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC 59341885 YZPIOBBUMLCFEK-UHFFFAOYSA-N 382.460 4.019 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4ccc(OC)cc4)c3C)n2)cc1 67341681 UQQWHUCZFDFNKK-UHFFFAOYSA-N 378.457 4.383 0 40 GIAB Cc1nc([C@H]2CCCN(c3ccc(Cl)cc3)C2)ncc1C(=O)N1CCCCC1 72346324 YHGIZXGVXGJAKV-KRWDZBQOSA-N 398.938 4.449 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72349441 YOZRFFOAQPEAOS-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB CCn1ccc(-c2cc(NC[C@@H](c3ccccc3Cl)N(C)C)nc(C)n2)n1 72373354 ZNPOQXSQEDEUJC-IBGZPJMESA-N 384.915 4.037 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)Cc2coc3cc(C)c(C)cc23)c(C)c1 72427605 OLMBEGMQFLLPMX-UHFFFAOYSA-N 378.472 4.354 0 40 GIAB O=C(C[S@@](=O)Cc1csc(-c2ccc(F)cc2)n1)NC1CCCCCC1 84421680 KAYKEAIBGTUTSZ-AREMUKBSSA-N 394.537 4.037 0 40 GIAB O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)[C@@H]1Cc2ccccc2S1 95955968 IFMFRKVFKHKCLW-SFHVURJKSA-N 393.468 4.182 0 40 GIAB Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCc1cccs1 96037587 VLXFGQBGUAKUNJ-UHFFFAOYSA-N 389.484 4.217 0 40 GIAB O=C(c1ccco1)N1CCC(c2nc3ccc(Nc4ccccc4)cn3n2)CC1 96038324 MIFFOTGSBWTMHE-UHFFFAOYSA-N 387.443 4.086 0 40 GIAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1 100394783 XMZARZWBSKCLII-CALCHBBNSA-N 397.858 4.281 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1 211108743 KDMWJDUBAYYWJK-UHFFFAOYSA-N 395.524 4.418 0 40 GIAB CC(C)N(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)nc(Cl)n2C 222554415 FHWUWULBJLKMTQ-UHFFFAOYSA-N 381.867 4.154 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Cl)N21 222673795 JWGPBXLWGXVPOW-HWOJHCLVSA-N 389.908 4.429 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 223018428 XVAJGZIQFJTQQG-VQTJNVASSA-N 384.549 4.007 0 40 GIAB O=C(COc1cccc2c1CCCC2)NCCOc1ccc2ccccc2c1 223641331 VCDBXMWOMZPGGX-UHFFFAOYSA-N 375.468 4.293 0 40 GIAB O=C1CCCN1c1cccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)c1 225646575 KBAKFSIBRXMNGM-UHFFFAOYSA-N 393.434 4.319 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1)C1CC1 225724132 GXQVJLNGDVMJGC-HSZRJFAPSA-N 388.552 4.331 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 245225288 RMCAGPMISDBGBY-AJBNAHFZSA-N 381.495 4.112 0 40 GIAB c1cncc(-c2ccc3nc([C@@H]4CCCN(Cc5cccs5)C4)nn3c2)c1 306124101 BGDWHBPUAREEIB-GOSISDBHSA-N 375.501 4.232 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccccc1C(=O)O 408576994 ZIKJBEJGVPGSFP-ACCUITESSA-N 392.436 4.171 0 40 GIAB C[C@@H]1CCC2=NN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409062454 VECAZDKWKKNVBU-PEELUZDISA-N 382.426 4.483 0 40 GIAB Clc1ccc(Br)cc1CNCc1ccc(Cn2cncn2)cc1 520631197 SOCNHXVBUGNAGZ-UHFFFAOYSA-N 391.700 4.032 0 40 GIAB CCn1c(CN2CCC[C@@H](Cc3ccccc3)C2)nc2cc(C(=O)O)ccc21 571452482 IGQMKPGLJDTHFU-SFHVURJKSA-N 377.488 4.209 0 40 GIAB Cn1c(N2CCO[C@@H](c3cccc(OC(F)(F)F)c3)C2)nc2ccc(F)cc21 644865224 HWENDQDLMMKEJB-QGZVFWFLSA-N 395.356 4.189 0 40 GIAB CO[C@H](c1nc(-c2ccc3scc(Br)c3c2)no1)[C@H]1CCOC1 664911607 FLVQBGXWMCVSDZ-HZMBPMFUSA-N 395.278 4.438 0 40 GIAB CC(C)c1noc(CN2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)n1 2298067710 FYICAGCBHPVTDX-UHFFFAOYSA-N 385.386 4.135 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](C)C2 687080 ACWHZTPZJXYJDM-NSHDSACASA-N 397.452 4.018 0 40 GIAB Cc1ccc2cc(CN(Cc3cccnc3)C(=O)c3ccccc3)c(=O)[nH]c2c1 790318 VWWMPVCUVPFGNE-UHFFFAOYSA-N 383.451 4.074 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCc2cc(OC)ccc2-3)c1 792479 NHZRIGQYQVMITG-UHFFFAOYSA-N 396.468 4.187 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1 897361 BJVYUEAJMIXEOV-UHFFFAOYSA-N 392.406 4.325 0 40 GIAB Cc1csc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)n1 929245 FXMWCZMQCBQIPH-UHFFFAOYSA-N 376.532 4.066 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nc3cc4c(cc3cc2C)OCO4)c1 930000 PVUXJCZPGKFYRX-UHFFFAOYSA-N 397.452 4.264 0 40 GIAB CCc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 1162352 NMQJJPYRSDPRAR-LDADJPATSA-N 380.469 4.232 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)c1 1362411 GFPNUNCXLZAOLL-MRXNPFEDSA-N 397.862 4.418 0 40 GIAB COc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccccc2)cc1OC 1370462 FYVUOSONMJILCC-NHCUHLMSSA-N 394.515 4.019 0 40 GIAB COc1cc(-n2nc(C(=O)Nc3ccccc3F)nc2C)c(Cl)cc1Cl 1400987 KSYUYZLLZSBRSR-UHFFFAOYSA-N 395.221 4.283 0 40 GIAB CCCCOc1ccc(C(=O)OC[C@H]2CCCN3CCCC[C@H]23)cc1OC 1819327 NUFCKCSPRMSRNO-RTBURBONSA-N 375.509 4.295 0 40 GIAB biogenic Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cccc(Cl)c1C 2642192 SNOCSPOAMNGBRE-UHFFFAOYSA-N 384.819 4.407 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(Cl)cc(Cl)c1 3303938 NOJQBVYZCDKWPH-UHFFFAOYSA-N 399.583 4.466 0 40 GIAB O=C(COc1ncnc2sccc12)N(Cc1ccccc1)Cc1ccccc1 3433898 XLPUYBUGCVDVAW-UHFFFAOYSA-N 389.480 4.299 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)C[C@@H](C)CC2 4177461 FDPIULXADQSVHV-LBPRGKRZSA-N 394.496 4.386 0 40 GIAB CC[C@H](C)[C@H](C(=O)Nc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O 4341321 DMEKVEVGSCDASQ-KPZWWZAWSA-N 384.863 4.298 0 40 GIAB CC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1 4359526 YKEXLUWWMFMEJZ-UHFFFAOYSA-N 395.528 4.406 0 40 GIAB COc1ccc(OC)c(NC(=O)c2sc3nc4ccccc4cc3c2N)c1 4929827 WRXKUMXWOIHPMS-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB CCOC(=O)c1nc(Nc2ccccc2OC)c2c3c(sc2n1)CCCC3 5332694 KTKDJPIOCLCWCY-UHFFFAOYSA-N 383.473 4.499 0 40 GIAB CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 5356325 CDWUTQJNLYDIER-UHFFFAOYSA-N 398.507 4.006 0 40 GIAB O=C(Cn1c(N2CCN(c3ccccc3)CC2)nc2ccccc21)c1ccccc1 5932363 TYDMDPQROWYMKV-UHFFFAOYSA-N 396.494 4.246 0 40 GIAB aggregator COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 6286244 HSKBSKIBZNWRBC-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB Cc1ccc([S@](=O)c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)cc1 6487947 IGQMMEKBLNTIMZ-RUZDIDTESA-N 382.325 4.474 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 6629885 LTFGMZZHJRNFLY-UHFFFAOYSA-N 375.925 4.309 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 6646735 XPIMRLYLQKZKIJ-QTJGBDASSA-N 394.515 4.002 0 40 GIAB biogenic O=C(CCOc1ccccc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 6653226 ZHPYTMHZACWQEE-UHFFFAOYSA-N 376.460 4.079 0 40 GIAB Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)cc1 6737133 JXGOZETVIVXEDK-UHFFFAOYSA-N 380.517 4.206 0 40 GIAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(OC)cc2)C(c2ccccc2)=N1 6818745 AJTVXMBGKDYDAG-OAQYLSRUSA-N 381.501 4.395 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cccc(Cl)c3)n2)c1 7759796 BVFKDDIDGTXDGY-CQSZACIVSA-N 385.851 4.124 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c(C)c1 7928068 JCCFGGLGWZQPRG-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c(C)c1 8369157 XLZVKZRDGDKUDY-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB Cc1ccc2nc(NC(=O)CCn3c(=O)oc4ccc(Cl)cc43)sc2c1 8741101 CPKXCLZYPBLHIC-UHFFFAOYSA-N 387.848 4.195 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 8751823 JQXDVKQULGNKRE-GFCCVEGCSA-N 399.896 4.011 0 40 GIAB Cc1cc(C)cc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1 8754584 MUOSCLZJJPGANT-UHFFFAOYSA-N 397.478 4.383 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1 8924133 XVYIREDOQJALJO-UHFFFAOYSA-N 377.322 4.406 0 40 GIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 9112324 PPNGKOMPHQXHMX-UHFFFAOYSA-N 394.452 4.048 0 40 GIAB COc1cccc2cc(C(=O)Nc3nnc(CCSc4ccccc4)o3)oc12 9133806 SFPPPUTYCGPFJJ-UHFFFAOYSA-N 395.440 4.412 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCCCC2)cc1Cl 10119243 IHWCSNOKGITJSX-UHFFFAOYSA-N 396.874 4.464 0 40 GIAB COc1ccc(-c2ccnc3[nH]n(-c4ccc(Cl)cc4)c(=O)c23)cc1OC 10157168 LDOUTSRGWVJIOE-UHFFFAOYSA-N 381.819 4.051 0 40 GIAB OC1(c2ccc(F)cc2)CCN(Cc2ccc(OCc3ccccn3)cc2)CC1 12363613 ORSAZAIEMJDPAB-UHFFFAOYSA-N 392.474 4.283 0 40 GIAB CC[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)OC 12767221 GHCCQRKZYUDGLM-HNNXBMFYSA-N 379.551 4.479 0 40 GIAB COc1ccc(F)cc1C(=O)COC(=O)c1occc1COc1ccccc1 12990742 HZIAWARSXLDUGJ-UHFFFAOYSA-N 384.359 4.046 0 40 GIAB CC(C)c1ccc(/C=c2\sc3nnc(-c4ccc(Cl)cc4)n3c2=O)cc1 13547090 NTDRSVQGALDZAQ-BOPFTXTBSA-N 381.888 4.143 0 40 GIAB Cc1cccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)c1 13694960 BEQAFHFEFXATPT-UHFFFAOYSA-N 376.481 4.441 0 40 GIAB Cn1c(=O)n(C)c2cc(NC(=O)CC(c3ccccc3)c3ccccc3)ccc21 13717051 SYAMKZCQCIRKSK-UHFFFAOYSA-N 385.467 4.038 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cnn(-c2ccccc2)n1 13984547 DCGPCSDGBYRZCO-UHFFFAOYSA-N 395.875 4.220 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1nc(-c2ccccc2)n(-c2ccccc2)n1 14129745 OTSCTMDXPLNRMY-HXUWFJFHSA-N 396.450 4.188 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)c1 14400829 ZUTOYFDXXLBCGB-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 15412027 XOFHUVISGBAMMY-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 15477987 HIOOFBHXQDODKR-UHFFFAOYSA-N 393.270 4.020 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc(F)c(Cl)cc2Cl)c(C)c1 17960979 LYXBKXPWMUSXFE-UHFFFAOYSA-N 383.250 4.426 0 40 GIAB C[C@H](OC(=O)c1cc2sc3ccccc3c2s1)C(=O)NCC(F)(F)F 18655920 VMXSNYJWNVEBKW-QMMMGPOBSA-N 387.404 4.340 0 40 GIAB O=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)C1CCCC1 19340460 KNTOZDCONXSJKE-UHFFFAOYSA-N 378.451 4.058 0 40 GIAB O=C(N[C@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2C=C[C@H]1C2 19370984 RWBIISKQZWQBNJ-NPDDRXJXSA-N 389.495 4.460 0 40 GIAB Cc1nnc2n1C[C@H](c1cccc(NC(=O)CCc3ccc(F)cc3)c1)CC2 19698714 QEOZAGYURWXOFH-GOSISDBHSA-N 378.451 4.027 0 40 GIAB C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(C(=O)c2cccs2)CC1 24677999 VWOPKAVQSWYFHV-ZDUSSCGKSA-N 390.459 4.012 0 40 GIAB O=C(CCn1cnc2sccc2c1=O)Nc1ccccc1-c1ccccc1 24758647 GQBNZAXAKXRFFM-UHFFFAOYSA-N 375.453 4.154 0 40 GIAB CC(C)c1cc(C(=O)NCC2(N(C)C)CCCCC2)c2cnn(C(C)C)c2n1 24991460 NAAQNWWITYAOBW-UHFFFAOYSA-N 385.556 4.130 0 40 GIAB COc1cc(F)ccc1NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 25311190 QKYSXZCFWZRSEB-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB O=C(Nc1ccc(O)cc1)C1=CC[C@H](OC(F)(F)[C@H](F)C(F)(F)F)C=C1 26787335 CKDGHWXCDBMQOS-TZMCWYRMSA-N 381.272 4.095 0 40 GIAB O=C(NCc1ccccc1CN1CCCCC1)C1(c2ccccc2)CCOCC1 32800501 RQPAXLIJPLXEQE-UHFFFAOYSA-N 392.543 4.037 0 40 GIAB Cc1ccccc1-c1noc(COC(=O)c2cc(Cl)cc(Cl)c2N)n1 32823671 AGPGWSXLQXWLJR-UHFFFAOYSA-N 378.215 4.291 0 40 GIAB CC(C)c1c(C(=O)NCCSCc2ccccc2)cnn1-c1ccccn1 32911704 RXBHGDZGMUHGQD-UHFFFAOYSA-N 380.517 4.054 0 40 GIAB CN1c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2-c2ccccc2S1(=O)=O 33088646 HPGFAVNAFLLUKY-UHFFFAOYSA-N 398.871 4.398 0 40 GIAB COc1ccc(-n2nnnc2C(C)(C)Nc2ccc(C(C)C)cc2)cc1OC 35511669 XGTMXCFNJWJDQE-UHFFFAOYSA-N 381.480 4.150 0 40 GIAB COc1ccc(CNC(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1OC 38671417 HNPJAKBNTXEULW-UHFFFAOYSA-N 381.457 4.053 0 40 GIAB CCCCCc1ccc(NC(=O)C[C@H]2NC(=O)N(c3ccc(F)cc3)C2=O)cc1 40145011 ZBWSBWHLUPIUBN-LJQANCHMSA-N 397.450 4.012 0 40 GIAB CCCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)[C@H](C)O3)cc1 41014464 IZDQYPBWVYFODQ-HNNXBMFYSA-N 382.460 4.252 0 40 GIAB COc1ccc(NC(=O)NCCSC2CCCC2)cc1N1CCCCC1=O 48262059 DDDUFIGTQKSIOJ-UHFFFAOYSA-N 391.537 4.009 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCC[C@@H](N2CCCC2)C1 48324823 FXXVJLDOPOYOPG-OAQYLSRUSA-N 393.531 4.400 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCC[C@H](C)C1 49005881 PVUGPRCTPWGMQM-HNNXBMFYSA-N 384.549 4.315 0 40 GIAB O=C(N[C@H](Cn1cncn1)c1ccccc1)c1ccc(SC(F)(F)F)cc1 60362525 RBOPXQBXKMFHLG-MRXNPFEDSA-N 392.406 4.061 0 40 GIAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(c2nc(C)nc3sc4c(c23)CCC4)C1 64915860 VTCDOZYUWYISSU-DZGCQCFKSA-N 386.565 4.010 0 40 GIAB C[S@@](=O)c1ccc(C(=O)Nc2ccccc2CN2CCc3ccccc32)cc1 65533255 OPIOWSSMNSVXPB-NDEPHWFRSA-N 390.508 4.239 0 40 GIAB COc1cccc(-c2nc3c4ccccc4n(Cc4ccc(C)cc4)c(=O)n3n2)c1 65552714 DPEZIGOADAUQDK-UHFFFAOYSA-N 396.450 4.077 0 40 GIAB OC1=Nc2c(cnn2Cc2ccco2)[C@@H](c2ccc(Br)s2)C1 72403885 HKAHRGVICLCBRJ-JTQLQIEISA-N 378.251 4.472 0 40 GIAB O=C(Nc1cnc(N2CCCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1 77196658 BUNXNOSHWSCOSW-UHFFFAOYSA-N 385.777 4.393 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@@]21C(=O)N(C)c2cc(Cl)cc(Cl)c21 79474231 ZGIUKUSZALFDQX-QGZVFWFLSA-N 379.247 4.025 0 40 GIAB CSc1ccc(-c2ccc(=O)n(CN3CC[C@@H](c4ccccc4)C3)n2)cc1 79484721 SNFQZWRZBZVBRL-LJQANCHMSA-N 377.513 4.079 0 40 GIAB O=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCCSc2ccccc21 84582871 VEYQCRLIKQTXLC-CYBMUJFWSA-N 378.906 4.424 0 40 GIAB Cc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3[nH]2)no1 95481944 RSJPOYODOFXEMW-UHFFFAOYSA-N 393.472 4.118 0 40 GIAB COc1cc(C(=O)Nc2cnn(-c3ncc(Cl)cc3Cl)c2)ccc1Cl 95976244 DDMYVBMENSQMSQ-UHFFFAOYSA-N 397.649 4.488 0 40 GIAB CC(C)[C@H](NC(=O)C(=O)Nc1cccc2cccnc12)c1ccccc1Cl 97002094 FCDJUTVEFXSAPU-SFHVURJKSA-N 381.863 4.340 0 40 GIAB CC[C@@H](C(=O)N1[C@@H](C(=O)O)COC12CCC(C(C)(C)C)CC2)c1ccccc1 100420247 HUFQVIKBSPEAND-CXVUKDAWSA-N 387.520 4.425 0 40 GIAB COc1ccc(F)c(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](C)C4)nc2C3)c1 100487467 JJFATWFYUMAARE-ZWWNWMABSA-N 396.510 4.122 0 40 GIAB Cc1ccc2c(c1)s/c(=N/C(=O)/C=C/c1ccc(Br)o1)n2C 101087675 XHUPCGPEUCMLLP-JGENMABZSA-N 377.263 4.044 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354211 MJNKMMWOVYNRRA-LJQANCHMSA-N 389.499 4.335 0 40 GIAB O=C(Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1)c1cnccn1 102732181 SLIUICYOBXDETR-UHFFFAOYSA-N 397.360 4.146 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 106764835 OQKWNYGSVWOORP-RGEXLXHISA-N 399.468 4.209 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cc1 170564496 PIMNKASMFZHCEX-INIZCTEOSA-N 376.460 4.337 0 40 GIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1 205328102 FFWLGKZQAQGNKC-UHFFFAOYSA-N 388.533 4.242 0 40 GIAB O=C(O)c1ccc(NC2CCCCC2)c(S(=O)(=O)NC2CCCCCC2)c1 217450807 FKUUOLSGZTUSKT-UHFFFAOYSA-N 394.537 4.131 0 40 GIAB CCc1ccc(OCC(=O)NCCSCc2ccco2)c(Br)c1 218861500 KLOUXRPFIGAWRW-UHFFFAOYSA-N 398.322 4.033 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)ccc3C)n2)cc1 219076944 SBUNRVIADYSMMO-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccccc1 222526015 NCQVLOBIPAPVNY-QGZVFWFLSA-N 394.496 4.003 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CCCOc3ccc(C)cc3)s2)cc1 223729700 VONJBJXGNNQGOE-UHFFFAOYSA-N 383.473 4.320 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 224095706 DKIXEHJTZUOGQQ-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCC3)c2)cc1 224618142 DIWSTDYYKXQJLQ-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 225004972 BTCICVDZXMEXHP-JOCHJYFZSA-N 390.483 4.473 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225590599 MLTNBECDSBIWOY-SFHVURJKSA-N 398.522 4.263 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 225596124 RIGYQZYGTOVKFZ-IAELTXNGSA-N 384.564 4.178 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3C[C@H](C)C[C@@H](C)C3)cc2)CCCCC1 225628515 QAQKEYIQBOVOMN-RTBURBONSA-N 388.552 4.331 0 40 GIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)ccc21 225691284 LKDLATMHWXHNBE-UHFFFAOYSA-N 390.530 4.316 0 40 GIAB O=C(Nc1cc(CCC2CCN(C3CCCC3)CC2)ccn1)c1ccccn1 257253808 KAJHGBLAXJPFOS-UHFFFAOYSA-N 378.520 4.316 0 40 GIAB O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409123089 DUOYEWDDJYDRNU-SDQBBNPISA-N 398.223 4.374 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1 409224989 NUSFYJOXCIEORK-VGOFMYFVSA-N 394.811 4.056 0 40 GIAB O=C(c1ccc(O)cc1)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2)CC1 585100336 DHOHXGKQAOIWNR-HSZRJFAPSA-N 382.479 4.192 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](c2ccccc2)C1 1129643281 HKCYXCBGQCODPM-FQEVSTJZSA-N 398.478 4.189 0 40 GIAB Cc1ccc(-c2cncc(F)c2)cc1NC(=O)c1ccc(Cc2nc[nH]n2)cc1 1556318257 FWMSWKAAWADRIJ-UHFFFAOYSA-N 387.418 4.157 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc3ccc(F)cc3s2)s1 1644220121 HARPYMDJCBJVQZ-UHFFFAOYSA-N 394.518 4.151 0 40 GIAB CCN(C(=O)OC(C)(C)C)[C@@H]1CCO[C@@H](c2ccnc(-c3ccc(=N)[nH]c3)c2)C1 2037846682 VNRVWVSELRTZIE-IEBWSBKVSA-N 398.507 4.033 0 40 GIAB CC(C)CNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901074 BJJYZANJUJJQCZ-GFCCVEGCSA-N 383.439 4.415 0 40 GIAB CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 975840 XBKLELWAYJYODN-UHFFFAOYSA-N 393.848 4.372 0 40 GIAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 1012836 ZIRXLZWJHUPQIG-LDADJPATSA-N 396.468 4.149 0 40 GIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1 1265720 BDTYNZDSBFUVFR-UHFFFAOYSA-N 393.434 4.432 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)N(C(C)C)C(C)C)C3)cc1 1370573 VPGKDENRYGEAAF-NHCUHLMSSA-N 387.568 4.409 0 40 GIAB Cc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc(F)cc4)nc3C2)cc1 2432218 NKJVRPAHOVMSLX-INIZCTEOSA-N 375.403 4.089 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(C)cc3)N2C1=O 2487220 MOPUBABFXKNSHI-AEFFLSMTSA-N 386.517 4.233 0 40 GIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccccc1OC(F)F 3282418 NJUJHKULNASIRA-UHFFFAOYSA-N 385.366 4.166 0 40 GIAB O=C1OCC[C@H]1Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 3481220 WWZUMQNWILLRTK-MRXNPFEDSA-N 385.876 4.054 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)c3cc4ccccc4c(=O)o3)s2)cc1 4248128 ASTHARJVZLUBIB-UHFFFAOYSA-N 376.437 4.401 0 40 GIAB CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccs1 4516487 PLXDTDUEYLPSIM-ZIAGYGMSSA-N 398.557 4.485 0 40 GIAB Cc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2C 4812236 VYRBJVIPSJWHAI-WIOPSUGQSA-N 395.462 4.368 0 40 GIAB O=c1c2ccccc2n(Cc2ccc(F)cc2Cl)c(=O)n1Cc1ccccc1 4877839 PCSLASGANQRGHN-UHFFFAOYSA-N 394.833 4.052 0 40 GIAB O=C(O[C@H](C(=O)NCCc1ccccc1)c1ccc(Cl)cc1)c1ccco1 4900789 RKQTXAMJFNZKNU-IBGZPJMESA-N 383.831 4.190 0 40 GIAB O=C(c1ccccc1)[C@H](Sc1nnnn1-c1ccc(O)cc1)c1ccccc1 5053359 JDNSRYPXMHMFCP-HXUWFJFHSA-N 388.452 4.084 0 40 GIAB CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC(C)(C)N(C)C2 5247565 UMTBESQTJPTALM-UHFFFAOYSA-N 387.505 4.335 0 40 GIAB CCCCc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1 5468359 MATLHTONNZZYJJ-UHFFFAOYSA-N 392.293 4.302 0 40 GIAB CCCCCC(=O)N[C@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@H](C)[C@H]1O 6309940 YUGXHDQTAIUVTL-MQNAVGNWSA-N 394.515 4.142 0 40 GIAB CCOc1ccc(CN(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1 6649302 CWTBBFPQVOKWSJ-UHFFFAOYSA-N 388.511 4.423 0 40 GIAB CCSc1nc(SCCN(C)C)c2sc3c(c2n1)COC(C)(C)C3 6759141 VAFKLUFQUXUEFU-UHFFFAOYSA-N 383.608 4.308 0 40 GIAB C[C@@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7046388 BMNGRLVTHORSAO-CQSZACIVSA-N 393.439 4.428 0 40 GIAB CCOc1ccc(CN(C)C(=O)Cc2coc3cc(OC)ccc23)cc1OC 8133389 FPCSMKWLJLIEKC-UHFFFAOYSA-N 383.444 4.050 0 40 GIAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(N2CCCC2=O)c1 8146662 IBXMNQNMVZKAFN-UHFFFAOYSA-N 377.488 4.446 0 40 GIAB C[C@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc2c(c1)OCCO2 8193583 FHQSROSCGHJHNF-INIZCTEOSA-N 399.450 4.288 0 40 GIAB CN(Cc1ccccc1)C(=O)C1CCC(C(=O)N(C)Cc2ccccc2)CC1 8374856 HRZKQLCTLWWXHD-UHFFFAOYSA-N 378.516 4.110 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 8434375 MQFKZYYMWRNYHI-IAGOWNOFSA-N 376.456 4.181 0 40 GIAB Cc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1 9884388 VWMSQPCYORUAIU-SFHVURJKSA-N 377.444 4.153 0 40 GIAB Cc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10314322 SIXBOSGEQPYQFA-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CC(C)[C@H](N[C@@H](C)C(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2 11093912 LDZSSGMLTLMTFJ-DJJJIMSYSA-N 390.430 4.050 0 40 GIAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 11326503 BPSKNANLIUILSA-OAHLLOKOSA-N 382.485 4.169 0 40 GIAB CCN(CC)C(=O)Cn1c(SCCOc2cccc(C)c2)nc2ccccc21 12062363 MDMIMARPNQCZEF-UHFFFAOYSA-N 397.544 4.384 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)C(C)(C)C)C3)cc2N1 12183544 DOXVDAHBRMHUME-UMVBOHGHSA-N 386.462 4.333 0 40 GIAB CCOc1ccc2[nH]c(C(=O)N3CCC[C@](O)(c4ccc(F)cc4)CC3)cc2c1 12251699 GFPWXSPYCJEQIT-HSZRJFAPSA-N 396.462 4.220 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCn2nc(-c3ccc(F)cc3)ccc2=O)c1 12440943 QMVVBIYPKAYCPP-UHFFFAOYSA-N 379.435 4.085 0 40 GIAB O=C(NCCSc1ccccc1)NCc1ccc(CN2CCCCC2)cc1 12727487 WPEVAERCBFTEPL-UHFFFAOYSA-N 383.561 4.264 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(NC(=O)C3CC3)cc2)c(C)c1C 12733087 NVMAAUBTXGBSCY-UHFFFAOYSA-N 386.517 4.378 0 40 GIAB c1ccc2c(Nc3ccc(N4CCOCC4)nc3)nc(-c3ccsc3)nc2c1 12734705 SGDNVMVZMIWZFM-UHFFFAOYSA-N 389.484 4.334 0 40 GIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2cnc3ccccc3c2)cc1 12792442 YXSIGHSNPLKLQV-OAHLLOKOSA-N 379.485 4.242 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(Br)cc1F 12866375 DSWRBBCNYJMBCV-UHFFFAOYSA-N 396.241 4.271 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)c1ccc(Cn2nnc3ccccc32)cc1 12926737 KXQUFSMZXNEOPU-UHFFFAOYSA-N 396.494 4.331 0 40 GIAB CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628670 XGGOKIFPHUCFCF-UHFFFAOYSA-N 383.517 4.459 0 40 GIAB COc1ccc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc1OC 13721526 FJBYQPBLKKVWJL-UHFFFAOYSA-N 379.441 4.357 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(Br)c2)cc1 15602043 WGWZCTQILCMIJD-KRWDZBQOSA-N 390.277 4.444 0 40 GIAB C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1cccc(C(F)(F)F)c1 18086659 CWTBJSQROFFSIE-ZDUSSCGKSA-N 376.378 4.323 0 40 GIAB COc1ccc(C(=O)N2CCC(c3cc(-c4cccc(F)c4)n(C)n3)CC2)cc1 19288861 QFRPKBAYYXKTTK-UHFFFAOYSA-N 393.462 4.255 0 40 GIAB COc1ccc(-c2ccc(OC)cc2C(=O)N[C@@H](C)Cc2ccccn2)cc1 19457070 WKAIHJNVMWVOCO-INIZCTEOSA-N 376.456 4.127 0 40 GIAB Cc1cc(C)cc(-n2nnnc2SCc2cc(=O)oc3cc(C)c(C)cc23)c1 21507806 VGWVPPQXMKDAAP-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB CCN(CC)CCNCc1c(NC(=O)c2ccccc2)sc2c1CCCC2 22022887 ZMFXYHSVMMQBED-UHFFFAOYSA-N 385.577 4.311 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OCC 22515296 RTQKDXTVGRTAAI-AWEZNQCLSA-N 377.868 4.221 0 40 GIAB COc1cccc(-c2nnn(-c3nc(-c4ccsc4)nc4ccccc34)n2)c1 22804516 JTMQACAWLJTCBA-UHFFFAOYSA-N 386.440 4.010 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccsc2)CC1 22912821 VLMBGZJWMFVJBT-ZDUSSCGKSA-N 398.359 4.200 0 40 GIAB CC(C)(C)OC(=O)NC1(CNC(=O)c2ccc(F)cc2F)CCCCCC1 24493614 TVGJQIRULJOGHN-UHFFFAOYSA-N 382.451 4.312 0 40 GIAB COc1ccccc1OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 24715193 QDNCKRNREJJVSA-UHFFFAOYSA-N 397.452 4.024 0 40 GIAB O=C(Nc1ccccc1I)[C@H]1CCCc2ccccc21 24759757 WFFFJAHOJPJHHI-AWEZNQCLSA-N 377.225 4.350 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 24858196 HOEHDCLXAHHDPN-UHFFFAOYSA-N 394.427 4.284 0 40 GIAB CN(C)C(=O)COc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1 25656668 RMMSIHWTJFZFSO-UHFFFAOYSA-N 380.488 4.454 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cc2c(s1)-c1ccccc1OC2 25733604 GYZXEWZTAOBEAR-UHFFFAOYSA-N 399.493 4.272 0 40 GIAB CCCOc1ccccc1C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 27747889 DKJQUFJXAVZSAB-QFIPXVFZSA-N 396.531 4.441 0 40 GIAB biogenic COc1ccc(CN(C(=O)COc2ccccc2C)c2ccccn2)cc1OC 28288262 DJLOCXVRNPICLR-UHFFFAOYSA-N 392.455 4.019 0 40 GIAB Cc1cccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c1C 33088661 QYCSSVBDUZYHMD-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB Cc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c(C)c1 33402108 MFALXYFTWXCPDY-FQEVSTJZSA-N 398.503 4.352 0 40 GIAB COc1ccc(/C=C/c2cc(C(F)(F)F)n(-c3nc(C(=O)O)cs3)n2)cc1 33458153 VLKDHZMWNXTSEF-GORDUTHDSA-N 395.362 4.225 0 40 GIAB O=C(O)c1cccc(-c2nc3c(Br)cc(Br)cc3[nH]2)c1 33559126 AWYIXKBAPCECMU-UHFFFAOYSA-N 396.038 4.453 0 40 GIAB C[C@@H](OC(=O)c1ccc(N2CCCCC2=O)cc1)c1nnc(-c2cccs2)o1 37123841 OUMJHAKWTVYLSK-CYBMUJFWSA-N 397.456 4.233 0 40 GIAB COc1ccc(CCNC(=O)c2ccc(CN3CCCCCC3)cc2)cc1OC 38849000 DKPJBDZADOSCCK-UHFFFAOYSA-N 396.531 4.052 0 40 GIAB O=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)c(Cl)c1 40103231 URDCPEZZVAIEHT-UHFFFAOYSA-N 384.766 4.034 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCCO 40119048 ZGVZBLLVMFSBQM-UHFFFAOYSA-N 379.412 4.111 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)CCCNC(=O)c3ccco3)cn2)cc1C 40122690 HMYDVVGFEHORAZ-UHFFFAOYSA-N 393.443 4.232 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44933133 RHSZMCNAFRXVCS-APWZRJJASA-N 386.923 4.438 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1OC 48324365 ZUQOJHTXIMMSKN-HOJAQTOUSA-N 386.536 4.022 0 40 GIAB CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1nc3ccccc3s1)C2 56907402 NWBQZNKSVWFJKQ-UHFFFAOYSA-N 391.500 4.195 0 40 GIAB COc1ccccc1CNC(=O)NC1(c2ccc(Br)cc2)CCC1 58329762 PZLBDTZORSLAEI-UHFFFAOYSA-N 389.293 4.336 0 40 GIAB Cc1cc(C)nc(Sc2ccc(NC(=O)Cc3ccc4c(c3)OCO4)cc2)n1 65492473 OEISACWJANAYQM-UHFFFAOYSA-N 393.468 4.155 0 40 GIAB COc1ccc2nc(NC(=O)N3CCO[C@H](c4ccccc4F)C3)sc2c1 67232030 HYLJUMVRKZUXHQ-INIZCTEOSA-N 387.436 4.049 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)cc(F)c1 67299250 YNTYKSGWQRZISY-DAFNUICNSA-N 396.349 4.172 0 40 GIAB O=C(C1CC1)N1CCCCC[C@@H]1C1CCN(c2ncnc3sccc23)CC1 69776407 IPFZUOSFTDZQMK-GOSISDBHSA-N 384.549 4.089 0 40 GIAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)Nc1ccccc1CS(C)(=O)=O 69821396 QAVMHYLDLAWPFY-CQSZACIVSA-N 386.473 4.202 0 40 GIAB O=C(NCc1cccc2ccccc12)c1ccc(I)cc1 70140599 JRZMNLHDNOVKRI-UHFFFAOYSA-N 387.220 4.374 0 40 GIAB CCCCCC[C@@H](C)NC(=O)CN(C)[C@@H](c1cccc(F)c1)c1cnn(C)c1 72291966 DWVRLAVPELXJOQ-VGSWGCGISA-N 388.531 4.056 0 40 GIAB C[C@](O)(CNC(=O)NCc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 77184416 IWCMUBJBTHWLAB-QHCPKHFHSA-N 378.447 4.200 0 40 GIAB COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 77311998 WTAVEKBGEXLMTO-UZVSRGJWSA-N 392.580 4.176 0 40 GIAB in-vitro CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2scnc2-c2ccc(F)cc2)C1 95348988 APLVVZGJIZTGCL-DZGCQCFKSA-N 389.496 4.172 0 40 GIAB CC[C@@](C)(COc1ncccc1Cl)NC(=O)Nc1ccc(OC)cc1C 95467111 MEASIJUGSCVPJB-IBGZPJMESA-N 377.872 4.421 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482513 OMOBQMAMJGDGAU-IBGZPJMESA-N 379.460 4.169 0 40 GIAB O=C(Nc1ncccc1OC(F)F)c1ccn(-c2ccc(Cl)c(Cl)c2)n1 95951125 NNTLKVAOROMKJQ-UHFFFAOYSA-N 399.184 4.428 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21 96053036 WEMGSZPFDJBKNG-SFHVURJKSA-N 397.588 4.423 0 40 GIAB O=S(=O)(NCc1cc(C2CC2)n(C2CCCC2)n1)c1ccc(Cl)s1 96104104 ZAMTTYGKVZKOMZ-UHFFFAOYSA-N 385.942 4.069 0 40 GIAB CSc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc1 96117242 PLJCMMVPJSZKDP-MRXNPFEDSA-N 375.519 4.136 0 40 GIAB CN1CCC(N(c2ccccc2)S(=O)(=O)c2cccc3ccccc23)CC1 97117212 HPNCRHLLPGTFNC-UHFFFAOYSA-N 380.513 4.129 0 40 GIAB COc1ccc(C2=NN(C(=O)CN3CCCCC3)[C@H](c3cccc(C)c3)C2)cc1 97165278 XELZGNQSNWUVNT-QHCPKHFHSA-N 391.515 4.167 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1ccc(F)c(F)c1 98211363 GRAZICCVJAAHRP-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCS[C@H](c2ccco2)CC1 219448136 ZHPRAFYKZRRENL-HNNXBMFYSA-N 391.436 4.167 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCS[C@@H](c2cccs2)CC1 219463935 JBCRTRMBDLHORC-LJQANCHMSA-N 383.542 4.313 0 40 GIAB CCOc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222655796 UBCUKUCNNCZUGC-CDHQVMDDSA-N 383.517 4.468 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223834489 JULICYJKBFVVDS-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CC(C)C(NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(C)C 223960646 LYHPRUYURRUTSI-UHFFFAOYSA-N 392.496 4.037 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224207349 PAZYYESYQPLREC-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCc1ccc(Cl)cc1 224212731 OPUPJTRGISFTBO-UHFFFAOYSA-N 378.708 4.309 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224267695 NSAPXPHREXACSO-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB Cc1cc(C)cc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224516269 JUOZHQYXFBFLSB-NRFANRHFSA-N 394.559 4.078 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224727655 XJKCTYXNTNBHSV-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 224901470 BWKKLAYKTFBJSC-SJLPKXTDSA-N 386.923 4.438 0 40 GIAB Cc1ccc(CN2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1 225359816 RIXDVXKQYANZRA-UHFFFAOYSA-N 390.578 4.198 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(F)cc2)c1 225643933 JBUOTEUFDNELOP-MOSHPQCFSA-N 394.471 4.283 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)c1 257305661 SQYCQXIILRXLOE-FQEVSTJZSA-N 380.419 4.440 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(O)cc3Cl)N21 260766405 JWGPBXLWGXVPOW-AFBMGJRZSA-N 389.908 4.429 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(OC)c1OC 409139636 BZBTXLJKUMBTES-LFIBNONCSA-N 391.489 4.329 0 40 GIAB Cc1cc(C)c2oc(C(=O)Nc3ccccc3N3CCN(C)CC3)c(C)c2c1 526052255 KJPHHYGPNWYHME-UHFFFAOYSA-N 377.488 4.362 0 40 GIAB Cc1c(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)oc2c(F)cccc12 585274410 WCRQUUZOEQJODR-VAMGGRTRSA-N 397.446 4.313 0 40 GIAB COc1ccccc1OCc1nn2c(CSCc3ccccc3)nnc2s1 1501039954 PHUHFTDBQIJRBQ-UHFFFAOYSA-N 398.513 4.207 0 40 GIAB C[C@@H]1CN(C(C)(C)CNc2nc(C(F)(F)F)nc3ccsc23)C[C@@H](C)O1 1615565974 SBIJTMWRALWGKN-GHMZBOCLSA-N 388.459 4.010 0 40 GIAB C[C@H]1CCN(Cc2ccc(OCCN3CCOCC3)cc2)c2ccccc2S1 1658094739 WTRGOBUSNXLPPD-IBGZPJMESA-N 398.572 4.289 0 40 GIAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)cc1 683239 MMXSYKVBZPXYCI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(c1cnc2c(c1)COc1ccccc1-2)c1cc(Br)ccc1O 688089 OKQPKFQARCTQEJ-UHFFFAOYSA-N 382.213 4.340 0 40 GIAB O=C1c2ccccc2N[C@@](C(=O)O)(c2ccccc2)N1c1ccccc1Cl 1080685 KZTXTOBAXYGNPZ-NRFANRHFSA-N 378.815 4.350 0 40 GIAB COc1cccc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 1098124 CDYLULPDEMRGKY-MRXNPFEDSA-N 388.729 4.158 0 40 GIAB C[C@H]1CCCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1 1344921 QJHRRMHQVWPHCX-AWEZNQCLSA-N 379.451 4.048 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1cccc2ccccc12 2227815 KFFGVFRZBYMAHN-QFIPXVFZSA-N 396.450 4.421 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(Cl)cc3)N2C1=O 2463449 CXMHSKJCAOJWGZ-HOCLYGCPSA-N 392.908 4.330 0 40 GIAB Cc1cc(C)c2c(N)c(C(=O)Nc3nnc(-c4ccccc4)s3)sc2n1 2895485 YYKHMBNOGOSEIY-UHFFFAOYSA-N 381.486 4.266 0 40 GIAB COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2nccs2)cc1 2951259 SVWAIEWNJGZYBG-QOCHGBHMSA-N 377.425 4.383 0 40 GIAB COc1cc(C(=O)COC(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC 3244833 QKZOELYXRZGWQY-UHFFFAOYSA-N 399.226 4.059 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)NCc1ccco1 3292333 ZYGWPMPDMZLJNB-AWEZNQCLSA-N 398.484 4.302 0 40 GIAB Cc1cc(NC(=O)COc2cccc3c2OC(C)(C)C3)ccc1Br 3331971 XIDAYVOWAUDQKV-UHFFFAOYSA-N 390.277 4.489 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C 3437401 ORQVZPPTWYIECD-UHFFFAOYSA-N 384.863 4.173 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cc(Cl)ccc3Cl)cc12 4225195 DQEPCUDPTQAFKC-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB COc1ccc2sc(N(CCN(C)C)C(=O)c3ccccc3Cl)nc2c1 4359350 UCAXGIJKYGMUDA-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB CC1=Nc2ccccc2N=C(NC(=O)/C=C/C(=O)O)[C@@H]1c1ccc(Cl)cc1 4715768 HTHOWNSWIFRJRB-VYENPZKTSA-N 381.819 4.017 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cccc(Cl)c3)n2)cc1 4735570 ZFUXBXVOYKCSEQ-QGZVFWFLSA-N 383.835 4.376 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1)OCCO3 4849579 WAHAPEXAKFZHBL-UHFFFAOYSA-N 380.469 4.299 0 40 GIAB Cc1nc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2s1 5127157 VDINSWATAYJPFJ-UHFFFAOYSA-N 383.292 4.168 0 40 GIAB COc1ccc(OC[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 5322012 XNUIDDNHGFXYTR-LJQANCHMSA-N 388.467 4.076 0 40 GIAB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 5353539 FXBNXKSQFCAZLD-CQSZACIVSA-N 377.473 4.124 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccccc2)cc1 5544393 AYQOXGFXRNXLGR-PGMHBOJBSA-N 390.508 4.186 0 40 GIAB COc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1cccc(Cl)c1 5743915 ADZBUKIAHWYWQA-UHFFFAOYSA-N 375.877 4.339 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12 6353511 FKQSJZQWYQETSO-UHFFFAOYSA-N 388.803 4.053 0 40 GIAB Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)Nc2cccc(C)c2C)CS3)cc1 6509926 NEMDAYCMPOSRRX-SIKLNZKXSA-N 380.513 4.141 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)N[C@H](c1ccccc1)c1cccs1 7281080 RVNZXOVXZXLPDW-LJQANCHMSA-N 398.557 4.064 0 40 GIAB CC(=O)Nc1ccc(/C=C2/NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1 7334957 FICSVFXEHNVQOZ-XDHOZWIPSA-N 379.485 4.031 0 40 GIAB CCCN1C(=O)c2ccccc2N[C@@H]1c1cc2c(cc1Br)OCO2 7886545 UGZWTBYKFJLYAN-KRWDZBQOSA-N 389.249 4.154 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)CC2 7979398 YBZBIKXJODAZSB-HSZRJFAPSA-N 393.508 4.482 0 40 GIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)cc1 8415669 LFNFWCXWWGEESS-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB COc1ccccc1Nc1nc(N)nc(COc2ccc(Cl)cc2Cl)n1 8486356 UEWVNIAYMQKIBS-UHFFFAOYSA-N 392.246 4.092 0 40 GIAB Cc1sc2nc([C@@H](C)Sc3nnc(C)n3-c3ccccc3)[nH]c(=O)c2c1C 8585856 RYZWQCNWBCVUAR-GFCCVEGCSA-N 397.529 4.344 0 40 GIAB Cc1ccc(OCCNC(=O)c2sc(COc3cccc(C)c3)nc2C)cc1 8844227 PCHQMKDXSXCJNP-UHFFFAOYSA-N 396.512 4.456 0 40 GIAB CCOC(=O)c1oc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2c1C 9659908 RLICNQGRJHDHKL-UHFFFAOYSA-N 383.400 4.187 0 40 GIAB biogenic CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 9903467 QDWWQDUBWVBRDD-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB Cc1ccccc1Cn1cc(C(=O)Nc2ccc(Br)cc2)ccc1=O 10187857 PDWCYSWGUVASGK-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)NCC3(c4ccccc4)CCC3)n2)cc1 10373022 WOLMAPSVDCLBLM-UHFFFAOYSA-N 375.472 4.216 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc2c1CCCC2 10410511 AOHOZDVAMPTROR-UHFFFAOYSA-N 384.785 4.038 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(Cl)c(Cl)c1 10900672 GAHMRXIGTAKTAO-UHFFFAOYSA-N 379.287 4.102 0 40 GIAB COc1cc(CN(C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)ccc1OC(F)F 11220000 BILHLLUMOZBSAC-HNNXBMFYSA-N 392.446 4.372 0 40 GIAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4C)n3)cc21 11972075 CIGIZXLICXTQHW-UHFFFAOYSA-N 393.468 4.116 0 40 GIAB Cn1c(CCC(=O)N[C@H](Cc2ccsc2)c2nccs2)nc2ccccc21 12087885 WZMNGNQXRNVRTD-MRXNPFEDSA-N 396.541 4.124 0 40 GIAB O[C@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1 12391217 CMCSTRPAGBNPKS-GHTZIAJQSA-N 376.541 4.140 0 40 GIAB CCS(=O)(=O)Nc1cccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 12526292 JWRBNMTZQQPYCR-OAHLLOKOSA-N 382.485 4.092 0 40 GIAB CC(C)C[C@@H](NC(=O)Cn1c(S)nnc1-c1cccs1)c1ccccc1 12852009 YXFRPCJKEKTJFC-OAHLLOKOSA-N 386.546 4.199 0 40 GIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN(C(C)C)C2CC2)cc1 12898335 DCVOMJQHVUKBKR-HSZRJFAPSA-N 391.515 4.246 0 40 GIAB CCCOc1ccc(/C=C(\Cl)c2nc(=O)c3ccc(C(=O)O)cc3[nH]2)cc1 12946281 IGYUWSPQKLAWEV-YBEGLDIGSA-N 384.819 4.147 0 40 GIAB CCc1ccc([C@H](NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C(C)C)cc1 12988617 NOHKYEGKYXQKES-JOCHJYFZSA-N 389.499 4.032 0 40 GIAB CCCCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1 13496836 MCBNMQCJRYPSEE-UHFFFAOYSA-N 387.549 4.172 0 40 GIAB COc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c(OC)cc1Cl 14255955 ZLHDBHYNLHERID-UHFFFAOYSA-N 390.288 4.428 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(F)c1 15313883 KLDDHLYSZTYHLH-UHFFFAOYSA-N 380.419 4.315 0 40 GIAB O=C(COC(=O)CCc1ccc(-c2ccccc2)o1)NCc1ccccc1Cl 15517107 KIGZLWMOJCKOAX-UHFFFAOYSA-N 397.858 4.392 0 40 GIAB COc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3)nccn2n1 16842038 OHOXJSIRIHLMDY-UHFFFAOYSA-N 390.468 4.136 0 40 GIAB Cc1cc(-c2snnc2[C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)on1 19120754 GYPBOLPEPHFLON-ZDUSSCGKSA-N 376.432 4.159 0 40 GIAB Cc1cccc2c(C[C@@H](C)NC(=O)CCn3nc(C(F)(F)F)cc3C)c[nH]c12 19236610 HBUKLRKLSGYSRY-CYBMUJFWSA-N 392.425 4.138 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)NCC)C1 19501029 KWCUICHDVXJCBF-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 19664324 HUMLWANVJQDCQH-OAHLLOKOSA-N 394.475 4.148 0 40 GIAB COc1ccc2cc(C(=O)Nc3cccc(Cn4ccnc4C)c3)c(C)nc2c1 19715207 XKRYSXXEGYOLHC-UHFFFAOYSA-N 386.455 4.357 0 40 GIAB CCOc1ccccc1-c1ccccc1NC(=O)c1nc2ccccc2n(C)c1=O 19718493 UAXGPRYEASSOBL-UHFFFAOYSA-N 399.450 4.252 0 40 GIAB COc1ccc(CCC(=O)NCCSCc2cccc(Cl)c2)cc1OC 19932412 SCQKJFZBXMVHMJ-UHFFFAOYSA-N 393.936 4.339 0 40 GIAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)NCc1ccc(C(=O)O)cc1 20739268 JRWCKDYWJUXZDA-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OC3CCCC3)c1)CC(O)=N2 20744527 BKLSUMXBCQBNIA-GOSISDBHSA-N 389.459 4.416 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nnc(-c3ccccc3)o2)cc1 21624358 IVMQVAJHDXSJJT-IBGZPJMESA-N 377.444 4.042 0 40 GIAB COc1ccccc1CCNC(=O)CCOc1ccccc1-c1ccccc1 25057619 YIEWRTLWQSCRQT-UHFFFAOYSA-N 375.468 4.490 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30869907 RCJFIQPVYGHDKJ-FQEVSTJZSA-N 386.923 4.463 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1 32910713 WOMZOTRGEHHBPN-JXFKEZNVSA-N 381.472 4.396 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)c3cc4cccc(Br)c4o3)cc12 32924262 TUXWXCCUGKTYNK-UHFFFAOYSA-N 385.221 4.038 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)Nc1cccc2c1CCCC2 35289564 NCCPSASNGKEAAU-HXUWFJFHSA-N 393.487 4.209 0 40 GIAB Cn1nc(C(C)(C)C)c2c1-c1ccc(NC(=O)c3c(F)cccc3F)cc1C2=O 35623051 GWXHPZMVBWZBOE-UHFFFAOYSA-N 395.409 4.460 0 40 GIAB O=C(NCc1ccccc1)c1ccc2c(c1)C[C@H](c1ccc(F)cc1)OC2=O 36635964 BSFAEMQXTUXOAH-OAQYLSRUSA-N 375.399 4.210 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 36741984 QVEXMTBEXZWMNC-UHFFFAOYSA-N 390.418 4.371 0 40 GIAB COc1ccc(-n2cnnc2SCc2c(F)c(F)c(F)c(F)c2F)cc1 40159285 HMBFTSXTGKENHN-UHFFFAOYSA-N 387.333 4.264 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c1 40309339 KXJPVJFYQAFYLD-INIZCTEOSA-N 392.411 4.316 0 40 GIAB biogenic C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)N[C@H](c1ccccc1)c1nccn1C 44369907 PTBAONJMYPBDSY-DYESRHJHSA-N 391.515 4.391 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)c(Br)cc2Cl)C1 54363464 GBDIKCXJUKWTTD-MRVPVSSYSA-N 387.126 4.177 0 40 GIAB CNC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)c1 58115245 BWGNILJVDHKEIU-UHFFFAOYSA-N 399.494 4.170 0 40 GIAB O=C(CCc1ccc(Br)cc1F)N1CCC[C@H]1c1ccncc1 58215572 PHABCTDKJYFZJK-KRWDZBQOSA-N 377.257 4.280 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccccc2-c2cccs2)sc1C(=O)O 58370856 RWFDMMADVUXDFN-UHFFFAOYSA-N 379.484 4.284 0 40 GIAB Cc1cc2oc(=O)cc(CNc3ccccc3CS(C)(=O)=O)c2cc1C(C)C 58471097 PIDASMOJIUPSIP-UHFFFAOYSA-N 399.512 4.382 0 40 GIAB CC(C)c1ccc(NC(=O)C(=O)NCCOc2cccc3ccccc23)cc1 59417429 QSVVJHYMAVBMNS-UHFFFAOYSA-N 376.456 4.097 0 40 GIAB CCOCCOc1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccccc2Cl)cc1 63346136 JKJFMRSAUYKHCK-HNNXBMFYSA-N 397.924 4.137 0 40 GIAB CC[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccccc1 71195081 UJDBTCWHUFZGQP-HNNXBMFYSA-N 378.428 4.036 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)CCC(=O)Nc3ccccc3)cs2)cc1 71801255 GIHKDIWWODGUGS-AREMUKBSSA-N 384.526 4.396 0 40 GIAB CN(C(=O)c1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CC3)c1)c1ccccc1 72295841 LRQGMAMFTLGTFO-UHFFFAOYSA-N 399.450 4.100 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 72350239 AAOZSGQSKSBWAM-QGZVFWFLSA-N 394.906 4.079 0 40 GIAB Cc1nn(C(C)C)c(C)c1-c1nn2c(Cc3ccc(Cl)cc3)nnc2s1 79502197 QNUGHEUCZPQPML-UHFFFAOYSA-N 386.912 4.491 0 40 GIAB O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 95954702 LVOPALAULSIDFM-UONOGXRCSA-N 390.340 4.167 0 40 GIAB COc1cc(CNCC2(N[C@H](C)c3ccccc3)CCCC2)cc(OC)c1OC 97002545 IBZPQMVCKGFSEO-GOSISDBHSA-N 398.547 4.466 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCN(CC(C)C)CC1 97211804 RAUMXODIFPEIKU-UHFFFAOYSA-N 375.900 4.154 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1cc(Cl)nc(Cl)c1 101519453 CPHVODRKGBMFJS-UHFFFAOYSA-N 386.666 4.109 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]2(C)[C@H]1O 105263778 YTAQORRMQHRTNQ-POCDODCMSA-N 378.516 4.345 0 40 GIAB CCN(C(=O)Nc1ccc2c(c1)OCCO2)[C@H]1CCN([C@H](C)c2ccccc2)C1 107151078 YIFOZCADIQZFJR-XLIONFOSSA-N 395.503 4.147 0 40 GIAB CCSc1ccccc1C(=O)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 206840437 HRMCETVWUZLNAG-MRXNPFEDSA-N 395.484 4.087 0 40 GIAB COC(=O)c1cn(C(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c2ccccc12 222640147 HMUFFRSKKRBFAY-KRWDZBQOSA-N 394.446 4.119 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222715766 HDWMDDFHNQBEDN-IBGZPJMESA-N 380.532 4.260 0 40 GIAB CCCC[C@@H](CC)CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 223928800 FMVQOGQBEDDRFG-QGZVFWFLSA-N 388.533 4.434 0 40 GIAB Cc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 224081297 CJEXFHINNLYSPI-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB O=C(CSCc1ccccc1F)NCc1ccccc1CN1CCCCC1 224849381 CMDSTGAIJAILJS-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225441945 MLMRIGYYZFZCTF-LEWJYISDSA-N 394.559 4.302 0 40 GIAB NC(=O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12 226764896 SPHBTINURXZOHC-UHFFFAOYSA-N 382.778 4.481 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257274133 NJRNBQLEVQXNSW-SFHVURJKSA-N 396.466 4.402 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408556733 JJZWTGMLRDEGTL-UHFFFAOYSA-N 388.367 4.075 0 40 GIAB Cc1nn(C)c(C)c1Cc1nc(CCCOc2cccc3ccccc23)no1 547102662 FCKPXLJXLNYLMB-UHFFFAOYSA-N 376.460 4.176 0 40 GIAB CC(=O)c1cc2c(cc1C)[C@@H](C)CC(C)(C)N2C(=O)CSc1ncccn1 584906174 FBIBEVBLNMXCJI-AWEZNQCLSA-N 383.517 4.399 0 40 GIAB Cc1ccncc1CC(=O)N1CCC(COc2ccccc2C(F)(F)F)CC1 585107801 YDBVIYOTSGVNDP-UHFFFAOYSA-N 392.421 4.269 0 40 GIAB CCc1c(-c2ccc(Br)cc2)n[nH]c1NC(=O)[C@@H]1CC[C@H](OC)C1 668608689 SEVKIJUWSNTLFX-OCCSQVGLSA-N 392.297 4.155 0 40 GIAB O=C1CC[C@]2(CCCN(c3ncnc4ccsc34)CC2)N1Cc1ccccc1 1614947158 SKORLVFSLPRFCP-QFIPXVFZSA-N 392.528 4.243 0 40 GIAB CN(CC(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2)C1CCCC1 1615128769 VQSPIGWIDDBYJA-QHCPKHFHSA-N 387.543 4.050 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1103724 SYFFLRHHEYCHSY-FQEVSTJZSA-N 396.512 4.010 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 2098036 XPIMRLYLQKZKIJ-QPTUXGOLSA-N 394.515 4.002 0 40 GIAB biogenic CC[C@@H](C)COC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2378378 OIXFHAUYMXVGEM-CYBMUJFWSA-N 378.432 4.011 0 40 GIAB CSc1nc(NN)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2419874 AMBJXJHRWQQXNN-UHFFFAOYSA-N 389.550 4.222 0 40 GIAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12 2480677 ZKHCTNADEYGAHS-UHFFFAOYSA-N 387.457 4.499 0 40 GIAB CCCCSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1 2706151 HSVIQNLYJWQOCR-UHFFFAOYSA-N 375.498 4.381 0 40 GIAB Cc1ccccc1C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1 3316469 POJQRBGYXPKJMQ-UHFFFAOYSA-N 384.479 4.011 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccc(F)cc1 3542042 XDLCYGIDPVPOGC-UHFFFAOYSA-N 391.446 4.149 0 40 GIAB CC1=C(C(=O)O[C@H]2CCC[C@H]2C)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 4066650 KRJPCGDXFZRYNL-WKFLNTIRSA-N 383.275 4.353 0 40 GIAB Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1 4164658 TUFWQBIGWWAEEJ-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB CCCCOc1ccc(C2=N/C(=C\c3cc(OC)ccc3OC)C(=O)O2)cc1 4472114 YKILGXHTBBHAIG-RGEXLXHISA-N 381.428 4.227 0 40 GIAB Fc1cccc(-c2nn3c(-c4ccccc4Br)nnc3s2)c1 4664992 YUMJUXDHVVNHEI-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 5186438 ZONRYVGNATXGAK-NFJKTXFASA-N 383.422 4.396 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(Br)c(C)c2)c(C)n1 5404662 RTGONENFLOKIPA-UHFFFAOYSA-N 394.338 4.458 0 40 GIAB COc1ccccc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 5612332 JJEZWSGSLXRFHR-UHFFFAOYSA-N 375.424 4.009 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 5886051 TVHKUAVEOXHZDS-UHFFFAOYSA-N 376.485 4.484 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)NCc1ccc2c(c1)OCO2 5971849 IQKVDYFMSATYCL-CYBMUJFWSA-N 398.509 4.336 0 40 GIAB CCC(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1 6719052 UGRSJRXINBGQPV-DHZHZOJOSA-N 397.906 4.051 0 40 GIAB CCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1Cl 6845252 LNXXFTZJOKGLBW-UHFFFAOYSA-N 392.952 4.312 0 40 GIAB O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)C1CC1 6865221 COIPUFVVADJDJY-HSZRJFAPSA-N 398.462 4.471 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1ccc(C(F)(F)F)cc1 7052551 SIEGKOXDCZLFIR-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1OC 7069251 PHDQFVFNDGDCTO-UHFFFAOYSA-N 398.440 4.117 0 40 GIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)N1CCCC1 7130396 BSYFAMJEUZPYNV-NEPJUHHUSA-N 377.535 4.026 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCn1ccc2ccccc21 7257804 LWSSFJWYNZVKBL-UHFFFAOYSA-N 386.499 4.209 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c(C)c1 7305447 VVMOQXCMYCFLLI-UHFFFAOYSA-N 386.542 4.481 0 40 GIAB Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1 7341996 VASGTHZGGVZJGY-UHFFFAOYSA-N 381.486 4.121 0 40 GIAB O=C(CSc1nnnn1-c1ccccc1)c1ccc2c(c1)-c1ccccc1C2 7778379 NRYDPZWAACYKNP-UHFFFAOYSA-N 384.464 4.209 0 40 GIAB C[C@@H](NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1)c1cc2ccccc2o1 7806705 KBWKEASUVSKMDJ-AEFFLSMTSA-N 398.528 4.353 0 40 GIAB O=C(c1cncn1-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8012652 ZOVFPZOHAVHSLS-IBGZPJMESA-N 389.455 4.011 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-n2cnc3ccccc32)cc1 8193593 YJMGPLYNMKHPDW-UHFFFAOYSA-N 385.423 4.026 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 8310351 PBWIWSGJGPEUQB-FQEVSTJZSA-N 380.488 4.240 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CCN(c2ccccn2)CC1 8429441 YYKPWQADYCQOQI-UHFFFAOYSA-N 394.563 4.070 0 40 GIAB Cc1ccccc1OCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8727077 ICCORADVBKCJJX-IBGZPJMESA-N 381.472 4.289 0 40 GIAB CCn1c(SCCCOc2ccccc2C=O)nnc1-c1ccc(OC)cc1 8731801 UNCSVUYPIOQODL-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB COc1ccc(-c2cnn3c(N)c(-c4ccc(Cl)cc4)cnc23)cc1OC 9476626 GZDOHWBGYWDNQB-UHFFFAOYSA-N 380.835 4.316 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1 9668470 OPLLREFAMWOXHD-UHFFFAOYSA-N 384.486 4.041 0 40 GIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccc(F)cc1 10543341 DBDGLEPDVIXBQB-UHFFFAOYSA-N 376.280 4.185 0 40 GIAB C[C@H](Sc1nc(C2CC2)n[nH]1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 11474650 OSUOENSQISMVMV-QMMMGPOBSA-N 385.474 4.093 0 40 GIAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1cnc2ccccc2n1 11652228 QQGNTCRUQINYOZ-UHFFFAOYSA-N 375.457 4.092 0 40 GIAB C[C@@H](NC(=O)CCc1csc(NC(=O)c2cccs2)n1)c1ccccc1 11835181 IMWFPCPPFFCFPN-CYBMUJFWSA-N 385.514 4.267 0 40 GIAB CCOCc1cc(CN2CCC(c3cc4cccnc4[nH]3)CC2)ccc1OC 12133393 GPFKJRZSBHIEEF-UHFFFAOYSA-N 379.504 4.488 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@@H](c3cc4ccccc4cn3)C2)cc1OC 12188042 OYWUYVBSJUOOTH-HXUWFJFHSA-N 390.483 4.201 0 40 GIAB CCCCOc1ccc(C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 12700477 ZDNSPLDZYVSQGE-UHFFFAOYSA-N 398.503 4.168 0 40 GIAB OCCSc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1 12728008 QYWKDOPBFFWVDQ-UHFFFAOYSA-N 397.447 4.473 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1 12742273 BBIUBFQRAVMMKI-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2csc(-c3ccc(F)cc3)n2)C1=O 12751057 DLAPIJORYDZIAZ-FQEVSTJZSA-N 399.422 4.056 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 12792788 MOHPIOIBPJMKLQ-GPVYEGESSA-N 397.471 4.098 0 40 GIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)N[C@H]1CCOc2ccccc21 12819366 DBFKQNZWFKNMNN-AWEZNQCLSA-N 397.525 4.489 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 12914554 XBBYGNGPTXOYNG-UHFFFAOYSA-N 390.911 4.010 0 40 GIAB Cc1nc(C2(NC(=O)c3sc(-c4ccccc4)nc3C)CCCCC2)no1 12915428 WDZNVBHOYSDURD-UHFFFAOYSA-N 382.489 4.399 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12978058 ZXRLAUQGQRJSLX-BSFBHTCNSA-N 396.531 4.150 0 40 GIAB C/C=C/c1cc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc(OC)c1OC 13000447 UATPIPKSNVBYTE-VOTSOKGWSA-N 380.448 4.315 0 40 GIAB COc1ccccc1N1C(=O)/C(=C/Nc2cccc(C)n2)c2ccccc2C1=O 13165743 BDWGMINFNYMNNJ-NBVRZTHBSA-N 385.423 4.039 0 40 GIAB Cc1cc(C)c2c(c1)[C@@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C 13787555 SLAQIDFTCHTSCD-DEOSSOPVSA-N 380.451 4.423 0 40 GIAB COc1cc(OC)cc(-c2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)c1 15084395 MVLZNJZHTCOJEC-NSHDSACASA-N 380.473 4.148 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 15396842 OLKHQPCVUQSFNV-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCN(Cc2ccccc2)CC1 16199630 SEGSQTMVDUJVJD-UHFFFAOYSA-N 385.511 4.451 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(CC(C)(C)C)C1 19082814 MDIIVOORQPBAGA-QHCPKHFHSA-N 383.536 4.101 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCC2)C1 19579737 JANDUMFUSAGJCT-QHCPKHFHSA-N 396.556 4.065 0 40 GIAB CCN(CCc1ccccc1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1 19712687 VMEOWRCUCDWGRV-PKTZIBPZSA-N 380.532 4.173 0 40 GIAB Cn1c(-c2ccc(F)cc2)cnc1NC(=O)c1cc(-n2cccn2)ccc1Cl 19715177 PKBMEOVYHNGETQ-UHFFFAOYSA-N 395.825 4.318 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1CCN(C)C1CCCC1 19719656 PVVQLIVFRDJNMB-UHFFFAOYSA-N 381.499 4.366 0 40 GIAB COc1c(C)cccc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1 20411771 NQUMOHWLGRIQFY-UHFFFAOYSA-N 384.457 4.431 0 40 GIAB CCN(CC)C(=O)c1cc(C(=O)NC2CCCCCCCCCCC2)n(C)n1 20606085 HYJSDSXGZYRBMO-UHFFFAOYSA-N 390.572 4.305 0 40 GIAB Nc1nc(N)c2c(-c3cccc(Oc4ccccc4)c3)c3c(nc2n1)CCCC3=O 20673526 XOYCBOZJDABWKW-UHFFFAOYSA-N 397.438 4.168 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1ccccc1C(=O)c1ccccc1 21709405 JIDQTBSPXBPROX-UHFFFAOYSA-N 377.415 4.208 0 40 GIAB COc1cccc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)c1OC 22504435 ZYSFIYZLMWKVFL-UHFFFAOYSA-N 397.475 4.283 0 40 GIAB O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cc(-c2cccs2)on1 23055352 JSFYVHHGPFWIKG-UHFFFAOYSA-N 378.240 4.468 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCSCc1ccccc1 23743693 BWOPWOXTPABDJU-OAQYLSRUSA-N 380.513 4.000 0 40 GIAB COc1cc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 26093404 LNBJASBCKHHKNF-FMIVXFBMSA-N 383.488 4.340 0 40 GIAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N(Cc1ccco1)c1ccccn1 27988630 UBNWRHADQIYVBV-UHFFFAOYSA-N 380.787 4.281 0 40 GIAB Cc1cc(C)cc(OCn2ccc(C(=O)Nc3cc(-c4ccccc4)n[nH]3)n2)c1 28245220 IHJCNGBMXFYUCV-UHFFFAOYSA-N 387.443 4.179 0 40 GIAB O=C1Nc2cc(Cl)ccc2S[C@H]1CC(=O)N(Cc1ccccc1)C1CC1 31070258 GOZMOYBRFDXTFB-SFHVURJKSA-N 386.904 4.334 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 32193236 CWWKSQLRLXKKBU-UHFFFAOYSA-N 399.248 4.050 0 40 GIAB COc1ccc(CC(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)cc1 32610052 DLLGZTNHADWTPR-UHFFFAOYSA-N 389.377 4.140 0 40 GIAB O=C(NCc1cnn(-c2ccccc2)c1)N[C@@H]1CCSc2ccc(F)cc21 32795359 VXBRXBGJQJHVRL-GOSISDBHSA-N 382.464 4.048 0 40 GIAB CC(C)c1c(C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1cccc(Cl)c1 32795989 DBIMOIQPFJKZAQ-UHFFFAOYSA-N 382.851 4.000 0 40 GIAB CCOc1ccc(OCCOC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1 32869356 OXLGYXMJODHEIK-UHFFFAOYSA-N 382.416 4.043 0 40 GIAB COc1cc(Cl)c(NS(=O)(=O)C2=Cc3ccccc3CC2)cc1OC 32885527 CWHOZRPXEGLGGR-UHFFFAOYSA-N 379.865 4.086 0 40 GIAB CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 33691758 ZPFACUMLWPQGES-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2ccccc2)s1 34870674 XVKBACLSWXLMGO-VQHVLOKHSA-N 397.481 4.211 0 40 GIAB Cc1cc(C(=O)CN(C)Cc2nc3ccccc3s2)c(C)n1C[C@@H]1CCCO1 35269277 BAPXGFUQLULDCY-KRWDZBQOSA-N 397.544 4.208 0 40 GIAB Clc1ccc2[nH]c(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)nc2c1 35315405 OXKSJVGFWJXBIK-MRXNPFEDSA-N 383.879 4.236 0 40 GIAB CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(CC)n3)cc(C3CC3)nc21 36616449 PVUBBFDWXHQDHQ-UHFFFAOYSA-N 380.496 4.194 0 40 GIAB Cn1cc(CC(=O)Nc2ccccc2NC(=O)c2ccccn2)c2ccccc21 38678773 IOQMAJIFHYFJML-UHFFFAOYSA-N 384.439 4.007 0 40 GIAB COc1ccc(CC(=O)N2CCCc3cc(C(C)C)ccc32)c(OC)c1OC 40090495 JWJGLHWWUQKAQC-UHFFFAOYSA-N 383.488 4.358 0 40 GIAB Cc1nc(NC(=O)COC2CCCCC2)sc1Cc1ccc2c(c1)OCO2 40140480 GXOKFQFVNMRQHJ-UHFFFAOYSA-N 388.489 4.059 0 40 GIAB O=C(O)c1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1 40267727 MFPMLHLUEGMEGC-OAHLLOKOSA-N 394.358 4.136 0 40 GIAB O=c1ccc(-c2nc(-c3cccc(F)c3)no2)cn1Cc1cc(F)cc(F)c1 49007474 KBGRCNZLYRTGTN-UHFFFAOYSA-N 383.329 4.031 0 40 GIAB Cc1cc(C(=O)N[C@@H](c2cccs2)C2CCCC2)ccc1N1CCNC1=O 53510937 WVEWHPCUIOXYAU-LJQANCHMSA-N 383.517 4.247 0 40 GIAB CCOc1cccc(-c2cc(C(=O)N3CCN(CC)CC3)c3ccccc3n2)c1 55080708 MEXHGCXBUJFKDD-UHFFFAOYSA-N 389.499 4.078 0 40 GIAB CN(C)CCN(CCCc1ccccc1)C(=O)Nc1cccc(OC(F)F)c1 58009729 DJHGLYHJPKNTTO-UHFFFAOYSA-N 391.462 4.316 0 40 GIAB O=C(Nc1cccc(COCc2ccco2)c1)N1CCC[C@H](N2CCCC2)C1 58280823 LLERSDBTSMMLNG-FQEVSTJZSA-N 383.492 4.089 0 40 GIAB CCN(CC)Cc1ccc(C(=O)NCCc2coc(-c3ccc(C)cc3)n2)cc1 60343815 YWXASIAMVZUNRW-UHFFFAOYSA-N 391.515 4.464 0 40 GIAB Cc1nnc(COC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 70008110 GDCANIUXMGOKAH-NSCUHMNNSA-N 380.244 4.172 0 40 GIAB CCN(CC)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72212875 ATNODAIIDUQHDD-HXUWFJFHSA-N 387.549 4.152 0 40 GIAB CCOC(=O)[C@@H](NC(=O)CCc1ncc(-c2ccccc2Cl)o1)[C@@H](C)CC 72303265 RUIFUNBQQSLTJB-DJJJIMSYSA-N 392.883 4.022 0 40 GIAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(Cc3cnn(C)c3C)C2)n1 72374948 JIVPRNKSQXRSCK-IBGZPJMESA-N 390.535 4.259 0 40 GIAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)c3ccccc3)n2)s1 72375136 DFRPTSYKVRXLJL-MRXNPFEDSA-N 379.489 4.216 0 40 GIAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@@H]1c1cccnc1 84558698 UZFVJZCUWWNMRF-OAHLLOKOSA-N 397.276 4.212 0 40 GIAB COc1cccc(N2CC[C@H](CNCc3ccc4cc(OC)ccc4c3)C2)c1 89470172 LJKMWWHHLAPFRT-LJQANCHMSA-N 376.500 4.473 0 40 GIAB O=C(Oc1ccc(Cl)c2ccccc12)[C@@H]1CCCN(C(=O)N2CCCC2)C1 95350649 XWLGXVNQMMSKJP-OAHLLOKOSA-N 386.879 4.326 0 40 GIAB COC(=O)C1(CN[C@@H](C)c2ccc(Oc3ccccc3)c(F)c2)CCOCC1 95940761 YAEPZJYJOPOWIJ-INIZCTEOSA-N 387.451 4.238 0 40 GIAB O=S(=O)(Nc1cnc(Cl)c(Br)c1)c1cccc2ccccc12 95944087 BFGSRMBBZZLTQB-UHFFFAOYSA-N 397.681 4.452 0 40 GIAB CN(Cc1csc(-c2ccoc2)n1)C1CCN(C(=O)c2ccccc2)CC1 95959206 STPQHGJLMYSSEO-UHFFFAOYSA-N 381.501 4.140 0 40 GIAB Fc1cccc(-c2ccc3nc(C4CCN(CC5CCOCC5)CC4)nn3c2)c1 96038214 CKGKAPAGTOFERZ-UHFFFAOYSA-N 394.494 4.141 0 40 GIAB COc1ccc(OC)c(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 101962476 OHPWZTFRZWWGGD-RKOMNEFPSA-N 392.879 4.008 0 40 GIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)NCc1ccc(Cl)cc1 102413012 UCOPIRQPRFQVHQ-SNEKZUEESA-N 396.314 4.077 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)n1cccc/c1=N\C1CCCCC1 102827366 ZQTUHARQQKKUJQ-ZNTNEXAZSA-N 382.552 4.464 0 40 GIAB CCCCCC[C@@H](C)NC(=O)CN(C)[C@H](c1cccc(F)c1)c1cnn(C)c1 106915108 DWVRLAVPELXJOQ-VGOFRKELSA-N 388.531 4.056 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1 165719471 KMMXPMJYTQPONF-USNOLKROSA-N 388.467 4.091 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223594694 CWHOFFWQEOQSIS-IBGZPJMESA-N 398.572 4.090 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224523781 HDNFCWLIBNGTDH-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224764735 LBRLTQKJKPXYCW-HXUWFJFHSA-N 396.531 4.098 0 40 GIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CCCCCC1 224879612 AMVYKZBRQBSEGL-UHFFFAOYSA-N 377.282 4.439 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225232941 OPHWKEFMNDDXAC-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=S)Nc1cc(C(=O)OC)ccc1Cl 225582663 LGLUZFHKWPENAG-HNNXBMFYSA-N 397.972 4.068 0 40 GIAB CC1CCN(CCCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 225590414 NDLMDBGQYGYRLH-UHFFFAOYSA-N 393.742 4.496 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@H](C)Oc3ccc4c(c3)CCCC4)CC2)c1C 225661785 HHBZAWKEEDKZNN-FQEVSTJZSA-N 392.543 4.298 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCC[C@@H](C)C1 225663512 BYRUINFSXVJVRO-GCJKJVERSA-N 376.541 4.331 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H](O)c2csc3ccccc23)c1C 225696113 PWGJGWHBSJSTRR-SFHVURJKSA-N 389.542 4.147 0 40 GIAB CCc1ccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1 225723131 JEUDGDDUPMQBDW-SFHVURJKSA-N 376.547 4.090 0 40 GIAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225801794 HTHJLPGZMDHPCU-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC2(c3ccccn3)CCCC2)c(C)c1 225864788 AITBYGPTPZRZRP-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(C)c3nc(NN)sc3c2)cc(C)c1Cl 226313447 VODIUUCCRCXWBV-UHFFFAOYSA-N 390.896 4.178 0 40 GIAB CC1(C)CC(=O)[C@H]2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NN[C@@H]2C1 228934916 HKFUEVHXFSMLSS-YPMHNXCESA-N 378.316 4.405 0 40 GIAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CC[C@H]4CCCC[C@H]4C3)ccc21 248182971 ZVLDYBPIXGANQJ-RZFNWQHOSA-N 384.564 4.167 0 40 GIAB Cc1nc([C@]2(C)CCCN(C(=O)c3cc(F)cc(F)c3)C2)c2sccn12 257304516 SMAKZRICDQUNJW-LJQANCHMSA-N 375.444 4.176 0 40 GIAB COc1cccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c1OC 408803190 MGBOWQVJCBPNOH-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O 542458243 HLUQAERDRUPJCS-UHFFFAOYSA-N 393.443 4.362 0 40 GIAB COc1cccc(C[C@@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccn2)c1 569667765 MIAUYPKYUGHORE-HNNXBMFYSA-N 379.382 4.348 0 40 GIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CC(C)C)CCOCCO2 643573331 YGOONVWUGDGRMX-UHFFFAOYSA-N 381.516 4.370 0 40 GIAB O=C(NC[C@@H]1CCC2(CCCC2)O1)Nc1ccc2c(c1)CN(CC(F)(F)F)C2 654107476 GOBMRBQPKBGXAP-KRWDZBQOSA-N 397.441 4.178 0 40 GIAB COc1cc(Cl)ccc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 844254649 AGSZPUDJQGZXNK-UHFFFAOYSA-N 384.240 4.318 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)cc1 1615120071 JZDIGHXSPIJSOX-SFTDATJTSA-N 382.479 4.496 0 40 GIAB CC[C@@H](NC(=O)Nc1nc(Cc2ccc(F)cc2)no1)c1cc(F)ccc1F 1671872875 ZIEZSSMQYYASFD-MRXNPFEDSA-N 390.365 4.351 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2C[C@@H]1OCC1CC1 2332242729 MAYPJFUVUQPGDR-MQFRRQCYSA-N 383.511 4.209 0 40 GIAB CCC1=NN(C(=O)c2ccccc2C)[C@@](O)(c2ccc(Br)cc2)C1 715024 ZKQVPHPIEMTOSX-IBGZPJMESA-N 387.277 4.215 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 873329 LCHKHPFDYLYDJL-UHFFFAOYSA-N 375.424 4.486 0 40 GIAB Cc1[nH]c2ccc(Oc3ccccc3)cc2c(=O)c1CN(C)C1CCN(C)CC1 950402 XSVGGJVZBJUZQE-UHFFFAOYSA-N 391.515 4.155 0 40 GIAB OCc1cc(Br)cc(Br)c1OCc1ccccc1F 982615 WWMWYNMGCKOSQG-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(Cl)c2)s1 1330230 FNFZEFGCSUWSHW-UHFFFAOYSA-N 376.909 4.416 0 40 GIAB CC(C)OC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 1650091 GFVHZJCQHKYGMC-UHFFFAOYSA-N 379.250 4.211 0 40 GIAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(OC)c1 2238220 GRIUYPUWCPFMNT-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB O=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc(Cl)s1 2436206 QIXYILJMAIVVOV-CQSZACIVSA-N 376.648 4.121 0 40 GIAB COc1ccc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1 2494440 RFZPVLHQUDTUOA-INIZCTEOSA-N 388.729 4.158 0 40 GIAB COc1cc2c(cc1NC(=O)[C@H]1COc3ccccc3O1)oc1ccccc12 2648657 SDRJFUWQWLAWFR-OAQYLSRUSA-N 375.380 4.373 0 40 GIAB COc1ccccc1NC(=O)CSc1nc(C)nc2sc3c(c12)CCC3 2694540 PSYICJHWNFBDQT-UHFFFAOYSA-N 385.514 4.228 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(Cl)c1Cl 3315579 ORLLXZJYLLDYPK-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1cccc(F)c1 4072317 WUEFRXAHMKWQLE-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 4176542 JZJRGFIEGZXJLL-GOSISDBHSA-N 393.830 4.315 0 40 GIAB COc1ccc(C)c2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12 4583551 CXBMOWMNPWFLKG-SOFGYWHQSA-N 399.541 4.037 0 40 GIAB Cc1sc2ncn(CC(=O)c3cc(C)n(Cc4ccco4)c3C)c(=O)c2c1C 5319419 CATXEZYFMAGBLT-UHFFFAOYSA-N 395.484 4.017 0 40 GIAB O=C(CCCOc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2 5556910 CJRPYGFATSMBEO-UHFFFAOYSA-N 392.249 4.018 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc[nH]1 6080187 HQUWAVAPOXMKJE-UHFFFAOYSA-N 378.432 4.377 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(/C=C/c2cccs2)oc1N1CCCC1 6719791 MWNVAJMIPPECHV-ZHACJKMWSA-N 386.498 4.340 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)cc1C 6808671 IDHUVUJDVLJTPG-UHFFFAOYSA-N 389.499 4.234 0 40 GIAB Cc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1C1CC1 7073673 BDGDBXYKABJKMU-DHZHZOJOSA-N 391.515 4.330 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1 7968858 ODJKEBOVCMZELS-IBGZPJMESA-N 386.879 4.326 0 40 GIAB Cc1cccc2nc(CN3CCCC[C@H]3c3nc4ccccc4s3)cc(=O)n12 8004533 FMNPKPAEOBMMBJ-SFHVURJKSA-N 390.512 4.340 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 8058137 ZDLUMHMSSKQTTH-UHFFFAOYSA-N 385.407 4.067 0 40 GIAB C[C@H](CCc1ccco1)NC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 8132050 PHEHFQBBZAXYOI-QGZVFWFLSA-N 389.455 4.257 0 40 GIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(Cl)c1Cl 8168655 UFARFLQAUQGOJP-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 8434118 QVXBZUTYKSLXBB-HZPDHXFCSA-N 394.858 4.356 0 40 GIAB COC(=O)c1ccc2nc(C)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(O)c2c1 8714049 GWSIKCMWRRTOPR-HJPURHCSSA-N 382.504 4.436 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3F)cc21 8959764 UDLDUMZAUZNRTI-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21 9191338 MHTXLLSEEWVSSW-INIZCTEOSA-N 384.435 4.443 0 40 GIAB Cc1oc2cc(OCC(=O)NC(C)C)ccc2c(=O)c1-c1ccc(Cl)cc1 9486264 VSPVYXRRMYMACL-UHFFFAOYSA-N 385.847 4.325 0 40 GIAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(N2CCCCC2)cc1 9616478 RFSQARNAEDOFPZ-UHFFFAOYSA-N 385.895 4.089 0 40 GIAB O=C(O)c1sccc1S(=O)(=O)Nc1nc2c(ccc3ccccc32)s1 12521420 PWLMVSQOXMSLDH-UHFFFAOYSA-N 390.467 4.010 0 40 GIAB C[C@H]1Cc2ccccc2N1CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12524897 WGKWSTXPEZYWOE-FUHWJXTLSA-N 391.540 4.454 0 40 GIAB CC(=O)N1CCN(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)CC1 12544946 NJTPIFOBCPGPMR-UHFFFAOYSA-N 399.800 4.215 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1)O[C@@H](C)C2 12587827 JOYORJCXNAPNGU-KBPBESRZSA-N 382.460 4.050 0 40 GIAB Cc1scc(C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)c1C 12752780 KUOJZGJYCFOGAE-UHFFFAOYSA-N 393.512 4.032 0 40 GIAB COc1cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c(OC)cc1Cl 12769813 MTCXIKZJSRNRKN-UHFFFAOYSA-N 387.823 4.332 0 40 GIAB CCOc1ccc(-c2nnc(SCC3CCCCC3)n2CCC(=O)O)cc1 12778996 SAJBSAVYOIMCAC-UHFFFAOYSA-N 389.521 4.491 0 40 GIAB CCn1c(-c2ccc(OC)cc2)nn(CN2CCc3sccc3C2)c1=S 12929245 AWNCLEQXDPSIIE-UHFFFAOYSA-N 386.546 4.187 0 40 GIAB C[C@@H]1CC(O)=Nc2ccccc2N1C(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 13625121 JLUKEAOBVACAOT-XIKOKIGWSA-N 383.835 4.246 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 13992639 CCRFDYMTJGOKCS-QGZVFWFLSA-N 380.488 4.464 0 40 GIAB CCOc1cc(CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1OC 13994444 ZGQSLJAJEXXVJO-IBGZPJMESA-N 399.487 4.004 0 40 GIAB O=C1CCCN1c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 14251057 JVLZMIOSHXKTRB-SFHVURJKSA-N 391.496 4.400 0 40 GIAB COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@@H](c1ccc(C)cc1)C3 14607738 LHGDDZFUNWFCGQ-SFHVURJKSA-N 398.466 4.159 0 40 GIAB Cc1noc(C)c1C(=O)NC1CCN(CC2(c3ccccc3)CCCCC2)CC1 19580244 LGEOCUJOPHCLDD-UHFFFAOYSA-N 395.547 4.388 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1cc(-c2ccc(F)cc2)no1 19659408 KIHPCVJRSHXYPH-UHFFFAOYSA-N 380.354 4.117 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 20487821 RCGFYVQMAWBWKQ-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB CCN1CCc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2C1 21295342 CXCSZOIJQBDIMD-UHFFFAOYSA-N 386.546 4.092 0 40 GIAB Cc1ccnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)c1 21893362 OVRQDUSESQMGAD-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB O=c1c2c(cnn2-c2ccccc2)c(C2CC2)nn1Cc1ccccc1Cl 22767934 CTGIVTNLVDRZKL-UHFFFAOYSA-N 376.847 4.161 0 40 GIAB CC(C)[C@H](CNc1nc(-c2ccsc2)nc2ccccc12)N1CCN(C)CC1 22916598 OWZXRRKSEMPDCX-FQEVSTJZSA-N 395.576 4.042 0 40 GIAB CC(C)(C)Cc1nnc([C@H]2CCCN(C(=O)NCc3ccc(Cl)cc3)C2)o1 23140487 ABJPDLGUXIPLSF-HNNXBMFYSA-N 390.915 4.401 0 40 GIAB Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1-c1ccc(F)cc1 23143860 FKWMLRLKNFMMMO-UHFFFAOYSA-N 379.416 4.147 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1)c1cccc(C(F)(F)F)c1 26684988 FTXOQSVKNPVSDM-HIFRSBDPSA-N 394.393 4.028 0 40 GIAB Cc1ccccc1OCn1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)n1 27972302 CZWJNQIWAVABIL-UHFFFAOYSA-N 389.377 4.177 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 30754060 DKDQEYMTEDQMAW-HWWNHIDJSA-N 398.934 4.355 0 40 GIAB C[C@H](Sc1nc(NC2CC2)c2ccccc2n1)c1nc2ccccc2c(=O)[nH]1 31784818 SJPOPOGAMFYXHA-LBPRGKRZSA-N 389.484 4.294 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NCc1ccc(-c2nc3cnccc3o2)cc1 32105532 ULSJPTUCRUTPCA-UHFFFAOYSA-N 377.831 4.402 0 40 GIAB Cc1cccc(-n2ccnc2SCC(=O)c2ccc3c(c2)CCC(=O)N3)c1 32801652 VUIHZDLUYVVGHK-UHFFFAOYSA-N 377.469 4.040 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(NC(N)=O)c1 32985962 QQEXZTSQDZKIER-UHFFFAOYSA-N 381.354 4.237 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)NCCCCCCNC(=O)N1[C@H](C)CCC[C@H]1C 35196460 HZMQHKCUGXITEE-WTGUMLROSA-N 394.604 4.492 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c1 40268907 UTIAUVJIJKRYST-INIZCTEOSA-N 385.370 4.291 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCCC2)N(Cc1ccsc1)Cc1ccccn1 44446147 MEBPCWRILVBVHX-UHFFFAOYSA-N 398.553 4.413 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)cc1 48310483 CPFJBOPMCDSISM-CALCHBBNSA-N 383.536 4.018 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCN(C)C[C@@H]1c1ccccc1 48344135 WOBLBTHGKIKQTG-OAQYLSRUSA-N 394.519 4.110 0 40 GIAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@H](c1cccs1)C1CCCC1 48345754 RJRDRYIEJDAFAZ-QFIPXVFZSA-N 393.512 4.020 0 40 GIAB CC(=O)c1c(C)cc(C)c(CNc2ccccc2C(=O)N2CCC[C@@H](O)C2)c1C 48356653 KECKXBNFOFKHMW-LJQANCHMSA-N 394.515 4.023 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401779 FFLZNKRMRXFLSD-FXAWDEMLSA-N 394.519 4.180 0 40 GIAB O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1c[nH]c(=S)n1-c1ccccc1 54033764 IZOHMNAETDBMRI-SFHVURJKSA-N 395.484 4.345 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cn1 55373867 IWLQMHYCURCLAK-UHFFFAOYSA-N 381.259 4.084 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1CCOc2c(Cl)cccc21 56503428 GMAKFSQYJGTEGE-HXUWFJFHSA-N 399.922 4.127 0 40 GIAB O=C(NC[C@@H](O)c1ccsc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 56906325 LLLHYRAYEMBJDL-GFCCVEGCSA-N 383.313 4.249 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)C[C@@H]2C)c1 57413248 DCLHZNGGJUUAGW-INIZCTEOSA-N 394.906 4.389 0 40 GIAB CCN(C[C@@H]1CCCO1)C(=O)c1ccc(SCc2csc(C)n2)cc1 57992166 ZOLJIPDSZUFFBE-KRWDZBQOSA-N 376.547 4.385 0 40 GIAB CCOC(=O)c1cnn2c1nc(Nc1c(C)nn(C(C)C)c1C)c1ccccc12 58265286 PISQKABTQDCNSS-UHFFFAOYSA-N 392.463 4.197 0 40 GIAB CCOC(=O)[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1cccc(Cl)c1 58323977 MMUFGDJTTDYILT-QPGLYAHGSA-N 393.817 4.394 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)C[C@@H]2CCCC[C@@H]21 58788501 PFEAOGPSDOLYCY-XYYCENQHSA-N 398.547 4.163 0 40 GIAB CCN(C)c1cccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 65492572 CHBZOIPXTAIIHX-UHFFFAOYSA-N 376.416 4.500 0 40 GIAB CCCn1ccc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)cc21 72304180 TZNNYQDPSIYUDH-KRWDZBQOSA-N 391.471 4.052 0 40 GIAB CCO[C@H](C)c1nc(C)c(C(=O)O[C@@H](CCN(C)C)c2cccs2)s1 72310683 TWJWBXDPMGUFDZ-KGLIPLIRSA-N 382.551 4.460 0 40 GIAB CCC(=O)N1CCC[C@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@H]2C)C1 84718278 AJXPVNYGVQOWGE-OLZOCXBDSA-N 383.319 4.088 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607125 QMCUQMCFCSPONQ-QGZVFWFLSA-N 390.487 4.144 0 40 GIAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)n2)nnn1-c1ccc(F)c(Cl)c1 95953737 CIIRYGQBPUDXON-UHFFFAOYSA-N 399.735 4.034 0 40 GIAB CN(Cc1ccccc1)Cc1nnc2sc(C34CC5CC(CC(C5)C3)C4)nn12 96319308 PIIXCEDXFNEDCE-UHFFFAOYSA-N 393.560 4.286 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CC[C@H](O)c2ccccc2)c1 97000960 MMUYRBQQTCXEPL-FQEVSTJZSA-N 398.503 4.206 0 40 GIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 100125564 WXCNXXJXVZNBOY-HUUCEWRRSA-N 394.393 4.093 0 40 GIAB CCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC 101332993 WCECWPCLDCUPKK-LHHMISFZSA-N 375.509 4.437 0 40 GIAB COC(=O)/C=C(/C)Nc1ccc(Cc2ccc(N/C(C)=C\C(=O)OC)cc2)cc1 104085730 UDAXHNNGKMYRBK-YKVSKMSXSA-N 394.471 4.255 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)c1 136694653 MIWRZCLKZYEYBD-IFZYUDKTSA-N 390.483 4.481 0 40 GIAB CSC[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 211634246 UUXMTSYUXJSWLN-OAQYLSRUSA-N 377.509 4.384 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529039 MSWYSMVMLVLQMB-IBGZPJMESA-N 388.533 4.104 0 40 GIAB CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 222730045 YJBCOJAVLRKLMT-ZWKOTPCHSA-N 386.883 4.267 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 222996419 HKBHAKSRBZQDJP-LJQANCHMSA-N 398.572 4.421 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 224020669 RBWSXUHTVOUVQZ-LJQANCHMSA-N 380.532 4.344 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 224074975 ASNRCVBMHUKDGR-HSZRJFAPSA-N 394.559 4.304 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 225188226 SKYZKAIQWLACEG-LJQANCHMSA-N 398.522 4.400 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225730379 WLHJDKTUBYZWRR-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CCOC(=O)COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1 225933246 NEQOYVTWRCCAND-UHFFFAOYSA-N 381.472 4.387 0 40 GIAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 257281961 ORSWMMCPWYTPHG-LJQANCHMSA-N 381.476 4.250 0 40 GIAB Clc1ccc(CN2CC[C@]3(C2)CN(Cc2ccccn2)c2cccnc23)cc1 306140303 UPHBMMOSNZALTN-QHCPKHFHSA-N 390.918 4.294 0 40 GIAB O=C(O)[C@@H](Cc1cccs1)NCOCC1c2ccccc2-c2ccccc21 390823120 SWEJUURMMYYCEP-OAQYLSRUSA-N 379.481 4.120 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1 408564101 XSFFLAYVLXHYBF-UHFFFAOYSA-N 387.505 4.122 0 40 GIAB CC(C)Oc1cccc(NC(=O)c2ccc(I)cc2)c1 408574044 HQZGQGXCOKANKW-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)cc1Cl 408584703 UABTYJSNAHXXDY-UHFFFAOYSA-N 395.912 4.227 0 40 GIAB Cc1cc(NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1Br 408709051 ONBHFECGNSKHEZ-UHFFFAOYSA-N 389.293 4.136 0 40 GIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(N4CCCCC4)o3)S2)cc1 408783704 QHYRUHZTQCPCFW-JOIYNNFJSA-N 383.517 4.432 0 40 GIAB Cc1cccc(C)c1Oc1ccccc1NC(=O)N1CC[C@H](c2nc[nH]n2)C1 566144902 OJNWUSJEXCKZNI-INIZCTEOSA-N 377.448 4.235 0 40 GIAB Cn1cc(-c2cncc(CNC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2)cn1 575616905 QTLFMHAARIFVAK-UHFFFAOYSA-N 394.906 4.264 0 40 GIAB O=C(Cc1ccc(N[C@@H]2COC3(CCC3)C2)cc1)N1CCCc2ccccc21 657961502 ODKWLNCWCPMKLF-NRFANRHFSA-N 376.500 4.332 0 40 GIAB c1ccc(CCSCc2nnc3sc(COc4ccccc4)nn23)cc1 1501039863 BRSGYQYEAVTPLY-UHFFFAOYSA-N 382.514 4.241 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)[C@H](C)n1ccc(C(F)(F)F)n1 1533742985 GCUSGJQCLOQCOW-QWRGUYRKSA-N 382.411 4.292 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@H](O)c1ccc(-c2ccco2)o1 1775966090 SWAZODYQYOUKQD-CYBMUJFWSA-N 396.226 4.075 0 40 GIAB CC(C)(C)OC(=O)N1CCOC[C@H]1C(F)(F)c1cc(Cl)nc(Cl)c1 1857794051 CMQLGODDTCQVLC-JTQLQIEISA-N 383.222 4.116 0 40 GIAB CSc1ccccc1NC(=O)N1CC2(C[C@H](N3CCC(C)CC3)CS2)C1 2056223266 BGVRJKHWCUTYIY-INIZCTEOSA-N 391.606 4.232 0 40 GIAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1cccc(C)c1C 1410556 YVBYNYHZCARQHL-UHFFFAOYSA-N 386.455 4.363 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc2ccccn12)c1ccccc1 2619299 YIWGBCHQZHTLJG-SFHVURJKSA-N 378.432 4.341 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1 2627236 OTZSKGYGZMXYCP-INIZCTEOSA-N 388.537 4.143 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(F)c(F)c3F)ccc12 2627881 ULHDTJIBBHQXKW-UHFFFAOYSA-N 391.345 4.180 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C1c2ccccc2Oc2ccccc21 3233307 BLZUEJZBPZZLLN-MRXNPFEDSA-N 399.446 4.445 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(Cl)cccc2Cl)c1C 3303643 MFSWRHUIIWDXAX-UHFFFAOYSA-N 398.242 4.155 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1 3439895 OYPCVXOOJYYCLN-LBPRGKRZSA-N 391.905 4.255 0 40 GIAB O=C(Oc1ccc2c(c1)OCO2)c1ccccc1OCCOc1ccccc1 3552335 MEOQZNJXHOCLBW-UHFFFAOYSA-N 378.380 4.092 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc(OC)cc(OC)c3)sc2C)cc1 3560630 PPPOMQYWZXWFCX-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB CCN(CC)CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(OC)cc1 4278758 PZVIAXTZZNOIRY-QHCPKHFHSA-N 393.531 4.413 0 40 GIAB COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1 4452581 PCCBWMZDRZJHAX-UHFFFAOYSA-N 389.299 4.450 0 40 GIAB O=C(NCc1ccco1)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 4952968 HHXUGBROHTWTSO-GXTWGEPZSA-N 396.394 4.128 0 40 GIAB CC(C)CCOC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 5068017 REUFQFSSDILIFW-UHFFFAOYSA-N 390.443 4.064 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 5204093 LSGFERGDAPQUKS-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(Cl)c3C)n2)cc1C 5401950 YJSRWNVGAONFBO-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1 6159857 DDWSDUBDTJKTKI-UHFFFAOYSA-N 388.880 4.026 0 40 GIAB Cc1cc(C(=O)CSc2ncnc3ccccc23)c(C)n1C[C@@H]1CCCO1 6280737 DOLIEUINYAGZTO-INIZCTEOSA-N 381.501 4.202 0 40 GIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccccc1 6401717 KTMGMYQJIKPRQG-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)/C=C/c1ccccc1 6478206 AKEABDVCBLVUGS-PKNBQFBNSA-N 375.457 4.122 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1COc2ccccc2O1 6508603 ZIHJQOVQRRXZQG-SFHVURJKSA-N 377.425 4.070 0 40 GIAB CCc1ccccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 6620019 XSIQEJZDOQQHOF-UHFFFAOYSA-N 390.487 4.251 0 40 GIAB Cc1ccccc1NC(=O)c1sc2ncc(C(=O)c3ccccc3)n2c1C 6664339 BPLKGTKVIISURD-UHFFFAOYSA-N 375.453 4.496 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2cccc(F)c2)cc1 6679281 ZVFKMGMRZHQTPN-BFUOFWGJSA-N 397.475 4.492 0 40 GIAB C[C@@H](Sc1ncc(-c2ccccc2)n1C)C(=O)N(C)Cc1cccc(F)c1 7131021 KKZGJBFOYHZTLC-OAHLLOKOSA-N 383.492 4.365 0 40 GIAB COc1cccc(NC(=O)[C@H](Sc2nnc(C3CC3)o2)c2ccccc2)c1 7288538 NVAFJHNZXUKFNV-QGZVFWFLSA-N 381.457 4.428 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)NC(c1ccccc1)c1ccccc1 8231973 PCNYCJUIYZTJPG-UHFFFAOYSA-N 399.494 4.131 0 40 GIAB Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 8297932 PCRSMLFAFHFXEL-AZUAARDMSA-N 384.479 4.083 0 40 GIAB biogenic,in-vitro CCc1cccc(OCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 8393785 OEXQRIHXQHMGAT-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB Cc1cc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCCCCC2)ccc1F 8901526 IOXFMDAYCKDKED-LJQANCHMSA-N 396.553 4.091 0 40 GIAB CCOC(=O)c1sc(C(F)(F)F)cc1-c1c(C)[nH]n(-c2ccccc2)c1=O 9341579 DXXNJGUDNYVELR-UHFFFAOYSA-N 396.390 4.398 0 40 GIAB c1ccc(-n2ncc3c(NCc4ccccc4CN4CCCC4)ncnc32)cc1 9513538 MPYNMMGHXPMFMC-UHFFFAOYSA-N 384.487 4.023 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1Cl 9979544 OAZGXMOCDHWOJL-UHFFFAOYSA-N 384.863 4.389 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3nncs3)cc12 11054991 ZSDCMNBYYMHMEM-UHFFFAOYSA-N 389.893 4.212 0 40 GIAB CCOc1ccccc1OCCCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 11747336 ZIBNOYIUPIRHDF-UHFFFAOYSA-N 396.487 4.318 0 40 GIAB C[C@@H](C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21)c1ccccc1 12220871 YRAZIAADJLTQPK-IERDGZPVSA-N 386.499 4.472 0 40 GIAB O=C1C[C@@H]([C@@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)Oc2ccccc21 12237018 OYSMCDZFGNTWMJ-VFNWGFHPSA-N 392.430 4.193 0 40 GIAB Cc1ccc(N2CCCC2=O)cc1NC(=O)COc1ccc(Cl)cc1Cl 12462380 NCZOWFNHIKEHSG-UHFFFAOYSA-N 393.270 4.446 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c1 12559356 CACLLAADPBBJTJ-UHFFFAOYSA-N 385.423 4.368 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1 12804395 ATLDLUVGSNMBTB-UHFFFAOYSA-N 379.504 4.317 0 40 GIAB Cc1c(NC(=O)CCS[C@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12920798 NYTCFOVQYAPNAQ-QGZVFWFLSA-N 395.528 4.307 0 40 GIAB S=C(Nc1ccccc1Cl)N1CCN(c2nsc3ccccc23)CC1 13687942 FHCSJSIFLXWJLD-UHFFFAOYSA-N 388.949 4.469 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1nc(-c2cccs2)cs1 15320715 KRKHLRQVSVFNSU-UHFFFAOYSA-N 385.470 4.198 0 40 GIAB O=C(NC[C@H]1CCC[C@H](CNC(=O)NC2CCCCC2)C1)NC1CCCCC1 16137839 CIQGCJUDSYLVNW-ROUUACIJSA-N 392.588 4.057 0 40 GIAB CCNc1nc(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc12 16397564 CYAQWDZDRNFRSR-CQSZACIVSA-N 398.507 4.340 0 40 GIAB CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\SC(=N)NC3=O)cc2)cc1 16791002 UPYOSOWMTADNOX-ATVHPVEESA-N 380.469 4.342 0 40 GIAB COc1ccccc1-c1ccc(CN2CCC(N3C[C@@H](C)O[C@H](C)C3)CC2)cc1 19497387 VCPMNXIKEUVYHL-WOJBJXKFSA-N 394.559 4.436 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2c[nH]c3ccc(OC)cc23)c(OC)c1 19563159 AQDIEGZLCBQWCO-HXUWFJFHSA-N 380.444 4.171 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccnc3C)[C@H]3CCCC[C@H]32)cc1OC 19582968 PLDQHPZOMUYTMV-KSCDAYEDSA-N 380.488 4.109 0 40 GIAB Cc1ccccc1-n1nc(C)c(CN2CCC[C@@H](Cn3ccnc3C)C2)c1C 19659063 QNGWKNYKJHDECJ-OAQYLSRUSA-N 377.536 4.215 0 40 GIAB c1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCc3ccccc3C2)cc1 20120935 NUAXDAUIDXZWKJ-XMMPIXPASA-N 395.510 4.064 0 40 GIAB O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1 23055233 JHCCQZMQCBQSBP-UHFFFAOYSA-N 375.453 4.154 0 40 GIAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccccc3CC)cc2)c1C 24575009 PMWRPNHPDFLCPH-UHFFFAOYSA-N 377.444 4.172 0 40 GIAB Cc1ccc([C@@H](NCC(=O)Nc2ccc3c(c2)OCCO3)c2cccs2)cc1 25058625 AVVTWXJIFUGRPH-JOCHJYFZSA-N 394.496 4.145 0 40 GIAB Cc1ccsc1-c1nc(-c2ccc(CCNS(C)(=O)=O)s2)cs1 28334298 RBXOWVWPAZWXMO-UHFFFAOYSA-N 384.573 4.000 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)s1 28810611 QHXAJEGSOPCSRS-UHFFFAOYSA-N 387.408 4.062 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(CN(C)C)nc3ccccc23)c(C)c1 31619148 JYVJRKOMMIQBAV-UHFFFAOYSA-N 380.517 4.039 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCCCCCC2)o1 32745384 CRJSRFISUKHETP-CQSZACIVSA-N 393.484 4.234 0 40 GIAB O=C(CSCc1csc(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2 32908812 XVYWCCUFLQONFA-UHFFFAOYSA-N 398.509 4.088 0 40 GIAB Cc1ccc(CCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1Cl 36661189 POXFOSVJYNSXBU-UHFFFAOYSA-N 384.907 4.133 0 40 GIAB O=C(/C=C/c1cccs1)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 38486325 OTXIFUFVLDORFX-FMIVXFBMSA-N 376.485 4.457 0 40 GIAB Cc1ccc2c(c1)c(=O)c(-c1nc(-c3ccccc3Br)no1)cn2C 38487635 IFMWBFDOTUHFQZ-UHFFFAOYSA-N 396.244 4.326 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3ccc(NC(C)=O)cc3)ccc2s1 40082307 CIOITATUQJRNIB-UHFFFAOYSA-N 382.441 4.289 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCCc2cc(OC(F)(F)F)ccc21 40090431 BIRSHHXLQOACCJ-UHFFFAOYSA-N 376.334 4.248 0 40 GIAB Cc1nc(C2(NC(=O)CCSc3ccc(F)cc3)CCCCCC2)no1 41839657 QVEDWYIQOPYOEX-UHFFFAOYSA-N 377.485 4.365 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)Nc2cccc(N3CCCC3=O)c2)c1 43847503 MYSKANGFVFOSHY-FQEVSTJZSA-N 379.460 4.191 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)c(Cl)c1 44839511 GTFPFEUGCWMWHF-UHFFFAOYSA-N 391.851 4.323 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C)cc2C)cc1Br 44900236 PYMRDIXVLVHLOO-CYBMUJFWSA-N 398.322 4.114 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)OCCN1CC[C@H](c2ccccc2)C1 45221534 UBZWHHLIJZTBIQ-INIZCTEOSA-N 394.298 4.405 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1sccc1Br 47793836 XLHCQFFWRIUREP-UHFFFAOYSA-N 376.222 4.384 0 40 GIAB Cc1ccc2c(COC(=O)c3cc(-c4ccc(F)cc4)[nH]n3)cc(=O)oc2c1C 48287551 JICMHHGKMQYXRP-UHFFFAOYSA-N 392.386 4.296 0 40 GIAB Cc1cc(C)c2cc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)[nH]c2c1 48325012 UYJFCMCHIYIHHH-UHFFFAOYSA-N 375.472 4.276 0 40 GIAB COc1ccc(OC)c(CNC(=O)c2sc(-n3cccc3)nc2C(C)C)c1 49006267 WTVUQVUURZQHLM-UHFFFAOYSA-N 385.489 4.004 0 40 GIAB CSc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 49030293 FCNWMNZFQHOBLF-MRXNPFEDSA-N 396.512 4.438 0 40 GIAB Cc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)c(C)c1 57528089 QVBQBDUWOHZUBR-UHFFFAOYSA-N 395.890 4.436 0 40 GIAB O=C(c1cnc2ccccc2c1Nc1ccc(F)cc1F)N1CCSCC1 64471769 SVMQRLXBWDYDQR-UHFFFAOYSA-N 385.439 4.446 0 40 GIAB CC(C)n1ccc2c(NC(=O)Cn3nc(-c4cccs4)ccc3=O)cccc21 71284147 YTDGOBSNOFYKLO-UHFFFAOYSA-N 392.484 4.146 0 40 GIAB COc1ccc2cc(C(=O)OCc3ccc(-n4nc(C)cc4C)cc3)[nH]c2c1 71795998 GTLITFQHGGYFRT-UHFFFAOYSA-N 375.428 4.336 0 40 GIAB COc1ccc2cc(CN3c4ccccc4[C@H](C(N)=O)C[C@@H]3C)c(Cl)nc2c1 71811776 ARGWBQIVQNBSMS-SCLBCKFNSA-N 395.890 4.265 0 40 GIAB CC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(-c2ccccc2)cc1 71979874 RRADEPWBEZROEZ-UKAYHFCDSA-N 379.456 4.186 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCCc1nc2cc(F)ccc2s1 79100523 NLUINURLWMGZQF-UHFFFAOYSA-N 383.423 4.404 0 40 GIAB Cc1cccc2c1C(=O)N[C@H](c1c(C)nn(Cc3ccc(F)cc3)c1Cl)N2 84229735 WKOFCUIDNUXFAO-LJQANCHMSA-N 384.842 4.195 0 40 GIAB O=C(Oc1cccc(Oc2ccccc2)c1)[C@@H]1CCCN(c2ncccn2)C1 89845842 RWVSGRPHYXTWQB-QGZVFWFLSA-N 375.428 4.091 0 40 GIAB CCNC(=O)N1CCc2ccc(NC(=O)[C@H](C)CSCc3ccccc3)cc21 95430955 BNIQQOODWDSPBS-MRXNPFEDSA-N 397.544 4.287 0 40 GIAB Fc1ccc(CN2CCC(c3nc4ccc(-c5ccncc5)cn4n3)CC2)cc1 96038248 SOQYXJLGFNFETM-UHFFFAOYSA-N 387.462 4.310 0 40 GIAB COc1ccc(NC(=O)c2noc3c2CCCCC3)cc1OCc1cccnc1 97102939 IYBOZJGLDJVNKP-UHFFFAOYSA-N 393.443 4.178 0 40 GIAB COc1ccc(C2=C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)c(OC)c1 101025802 NWSPDTIIKQTODV-INIZCTEOSA-N 386.814 4.144 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccc(Br)c2)c2ccccc21 101102225 NATNXHKQBNMQLT-INIZCTEOSA-N 379.217 4.047 0 40 GIAB O=C1C[C@@H](N2CCCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 101672334 OUVALCSQBMTMTK-QGZVFWFLSA-N 375.255 4.078 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2CC)c(Cl)c1 216309396 BUZWXCOHVYUQFM-ZDUSSCGKSA-N 375.852 4.485 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 219329570 NNKWXDRJARFWKM-HNNXBMFYSA-N 389.452 4.143 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219371698 YICALGVGPCOEJG-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB CC[C@H](NC(=O)c1ccccc1SC(C)C)c1ccc(S(C)(=O)=O)cc1 219658504 PZLXPWXAAAMEJD-SFHVURJKSA-N 391.558 4.472 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222548029 MGSOFCHYTVLFKJ-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)s1 222697994 SPEDEVGAGBULET-LBPRGKRZSA-N 377.535 4.323 0 40 GIAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCCc1ccccc1 222835269 ANAIMZYBMGNGBV-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCCCN2CCCc3ccccc32)cc1 222903529 GOIXWVTZCNPUDN-HSZRJFAPSA-N 380.532 4.366 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)n1-c1cccnc1 222912929 KMQVSCNPIVYPPW-SFTDATJTSA-N 391.544 4.204 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223103503 QPIQBJDABYFYJV-OAQYLSRUSA-N 396.531 4.051 0 40 GIAB Cc1cc(C(=O)N(C)c2ccccc2)ccc1N(C)S(=O)(=O)c1ccccc1 224196998 IQQOAAXLIZLJEH-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1cccc2ccccc12 224299636 FVWVITPOYYBOPP-FQEVSTJZSA-N 391.467 4.336 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c(C)c1 224840411 NOJPXPRYQRRYFV-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)[nH]1 225059355 CLEZBQYZHCNUAG-NHCUHLMSSA-N 391.544 4.193 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225123657 HSMJHVSRCREWRC-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225128700 ZHMNZOOFTNPSGY-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB CCc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 225502492 LEOMPMJHJWQRLG-HOTGVXAUSA-N 388.533 4.116 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccnc(O[C@H]2CCSC2)c1 225720990 CNMXWJINXIUXEZ-LBPRGKRZSA-N 386.370 4.376 0 40 GIAB CC(C)N(Cc1ccc(C(=O)O)o1)C(=O)c1ccc2sc(Cl)nc2c1 225980349 QECPRDVSPRTEHT-UHFFFAOYSA-N 378.837 4.292 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1[C@H]2CCCC[C@H]21 247487070 LDBRVIFQXGKARG-FAKFISEUSA-N 377.484 4.294 0 40 GIAB O=C(c1ccoc1)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC3CC3)c12 306135659 OXBDPTSRIVYRKV-UHFFFAOYSA-N 389.455 4.077 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1C(=O)NCC(C)C 408584244 NKDYXVZIGGILEA-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CCn1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2Cl)cn1 589430254 RXMBVXXHHDSFQQ-UHFFFAOYSA-N 377.853 4.150 0 40 GIAB Cc1c(C(=O)N2CCC3(C=Cc4ccccc4O3)CC2)oc(=O)c2ccccc12 620717642 UVJHCQVHLNJJQO-UHFFFAOYSA-N 387.435 4.182 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C)c1 2037841145 XZQXERGOUIETAE-XMMPIXPASA-N 396.506 4.231 0 40 GIAB COc1cccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 628935 XKXRDHDBSVLVFT-NRFANRHFSA-N 380.469 4.010 0 40 GIAB O=C(c1ccccc1F)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Cl)cc1 713104 UJJOROQKXPSMLZ-MRXNPFEDSA-N 386.732 4.089 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 876283 BRLNXZMLAQRDKH-UHFFFAOYSA-N 380.517 4.447 0 40 GIAB COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2Br)c(OC)c1 936438 FNRFZYPGLKGJEF-RMKNXTFCSA-N 377.234 4.394 0 40 GIAB Cc1nc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1Br 1099006 GPZBXXATZKDOBI-UHFFFAOYSA-N 390.064 4.477 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC1=S 1106919 WPQUYPXDNPDCMV-UVTDQMKNSA-N 380.391 4.433 0 40 GIAB O=C(O[C@H](C(=O)NCc1cccs1)c1ccccc1Cl)c1ccco1 1341803 LPNAQQDGUDGMSF-INIZCTEOSA-N 375.833 4.209 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1cccs1 2146427 LSYDZSNBAKBICF-UHFFFAOYSA-N 382.359 4.267 0 40 GIAB CCn1nc(NC(=O)c2ccc(OC)c(OC)c2)c2cc3cccc(C)c3nc21 2377687 HIJCIFNJXSLUPD-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1C 2634241 ULTNPQZWSXZMGZ-UHFFFAOYSA-N 398.503 4.190 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ncc(Cl)cc1Cl 3259187 NDFWJMCFKGXVDA-UHFFFAOYSA-N 395.576 4.116 0 40 GIAB COC(=O)c1c(N)n(-c2ccc(Cl)cc2Cl)c2nc3ccccc3nc12 3321937 YKFMSVQNXBTIIT-UHFFFAOYSA-N 387.226 4.249 0 40 GIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)Cc2cccs2)cc1 3615211 LAFHEUGQYREGRN-OAQYLSRUSA-N 394.496 4.138 0 40 GIAB Cc1ccc2cc(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(=O)[nH]c2c1 4032850 FXCFUBIGPSHSRY-UHFFFAOYSA-N 398.890 4.006 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4ccccn4)nn3)sc2c1 4358165 SDJZLENFLQRFNP-UHFFFAOYSA-N 393.497 4.188 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)o1 4548535 JLHBIPRIEQIQGY-HUUCEWRRSA-N 399.491 4.494 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1snnc1CC 4941930 UKDDVEGWDCHNQQ-UHFFFAOYSA-N 387.486 4.258 0 40 GIAB COCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 5200070 UVCKRDFJJDELRK-GFCCVEGCSA-N 387.819 4.417 0 40 GIAB CCCCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(C)cc2)cc1 5407954 XFSTWJXJUABXKW-UHFFFAOYSA-N 380.517 4.163 0 40 GIAB C[C@H](NC(=O)COc1ccccc1)c1nc2ccccc2n1Cc1ccccc1 5545769 QDIZJTSEVUKWOR-SFHVURJKSA-N 385.467 4.341 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(OC(F)F)cc1 7851886 YZNHVAFJJWVQIF-SNVBAGLBSA-N 379.432 4.455 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2ccc(Cl)cc21 8048029 PRWPSQBGJDJODW-OAQYLSRUSA-N 394.858 4.096 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 8156506 MIZBRNIVSPYKKW-UHFFFAOYSA-N 383.498 4.325 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)cc1 8471336 OLXVDLXDQNJWQD-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccc(F)cc2)cc1 8476839 XTHYZLSFPWSTLP-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 8718467 VFKRQJKSDWZPBT-JOCHJYFZSA-N 392.842 4.143 0 40 GIAB CCOc1ccccc1-n1c(SCc2cc(C)on2)nnc1-c1cccnc1 8721122 KHLLLAMEYLBINL-UHFFFAOYSA-N 393.472 4.317 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4cc(C)ccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 8916567 AQWFLHLZKIQNON-DYESRHJHSA-N 389.451 4.134 0 40 GIAB Cc1sc2ncn(C[C@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1 9375897 ZHECHCGFNDNPMK-INIZCTEOSA-N 390.464 4.273 0 40 GIAB Cc1ccc(-c2cs/c(=N\c3ccc(C)cc3C)n2N2CCOCC2)cc1 9707456 BXCSTODBJFPZMG-FCQUAONHSA-N 379.529 4.342 0 40 GIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@H]1c1nc2ccccc2[nH]1 10629139 NFFNJJSJWXNDKK-HNNXBMFYSA-N 396.299 4.396 0 40 GIAB Cc1oc(-c2cccs2)nc1COC(=O)c1cc(Cl)c2c(c1)OCCO2 11259867 RSSAVXTYJIGPNF-UHFFFAOYSA-N 391.832 4.493 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCn3nc(C)c(C)c3C)[C@H]3CCCC[C@H]32)cc1 12366629 CTZQISWRVNXGSI-KJBBBAAKSA-N 395.547 4.296 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@@H]1C 12990152 GFLJOTNFHSLWQQ-STXHMFSFSA-N 376.456 4.042 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@H]2COc3ccccc3O2)cc1 14184307 AMUUYSXYBJRCPN-HXUWFJFHSA-N 381.453 4.130 0 40 GIAB Cc1cccc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)c1 15882822 CPDLEGHHBGAVOC-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)Cc1ccc(N2CCCC2=O)cc1 17917298 BREOZNJWCIVXMJ-UHFFFAOYSA-N 391.298 4.321 0 40 GIAB CCn1cc(CN2CCCCC[C@@H]2c2cc(-c3ccc4c(c3)OCO4)on2)cn1 19524928 KFEHKTOGUTZXIJ-LJQANCHMSA-N 394.475 4.404 0 40 GIAB CC[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(-c2cccc(OC)c2)[nH]c1=O 19717217 PAGDDEREBMIMDU-NRFANRHFSA-N 394.446 4.413 0 40 GIAB Cc1[nH]c2cccc(C(=O)N3CCC[C@@](C)(C(=O)NC4CCCC4)C3)c2c1C 19746678 MHGUWOKSHCOIPZ-HSZRJFAPSA-N 381.520 4.086 0 40 GIAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1 19947325 FSGSDKDYYZLRSB-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2sc(-c3cccnc3)nc2C)cc1OC 20030095 NIUZJRZCEHMGBD-GFCCVEGCSA-N 383.473 4.022 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1 20141771 KGLXFAGFIGJSKK-UHFFFAOYSA-N 377.824 4.478 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1 20145172 JZXKHLHDFCVFHO-LFYBBSHMSA-N 379.412 4.108 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2cc1C 20412530 FUGKIOCTHLNUNJ-RMKNXTFCSA-N 388.511 4.241 0 40 GIAB COCCn1cnnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 22207943 XFTYUZCHTCMDBE-FQEVSTJZSA-N 392.484 4.122 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC(C)CC3)c(O)n2n1 23156925 BLVMBWNEXVZOHG-OAHLLOKOSA-N 376.913 4.280 0 40 GIAB CCCC(=O)Nc1ccc(OCCOc2ccccc2C(C)=O)c(C(C)=O)c1 23985948 XGLIDMFPXYBVDI-UHFFFAOYSA-N 383.444 4.288 0 40 GIAB CC(=O)c1cc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)n(C)c1 25670231 OUICGSQTMXKTQA-UHFFFAOYSA-N 380.473 4.038 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1F 27978378 HPPFHVRDPXCBKH-CQSZACIVSA-N 385.313 4.369 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3cccc(C)c3C)n2)cc1 28287424 ADNZYKAOJYERPF-UHFFFAOYSA-N 383.473 4.238 0 40 GIAB O=S(=O)(CCSc1ncc2ccccn12)c1cc(Cl)ccc1Cl 29876433 DLMNTUSCOKMCMZ-UHFFFAOYSA-N 387.313 4.207 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)C1 30860478 XHEJWBKZMRJKJL-IBGZPJMESA-N 388.515 4.034 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC([C@H](O)c2ccccc2)CC1 31269999 LIKZDFQGCXOQDM-OAQYLSRUSA-N 396.512 4.226 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 32838892 UPTCBNBTZUGWGZ-LBPRGKRZSA-N 375.877 4.197 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 32847791 ASLUYJMVSHZSMV-UHFFFAOYSA-N 392.382 4.324 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1OC(F)F)N1CCC(c2ccc(O)cc2)CC1 32891651 OMOBYOKUKHSHOM-AWEZNQCLSA-N 390.430 4.200 0 40 GIAB O=C([C@@H]1Cc2ccccc2CN1Cc1cccc(C(F)(F)F)c1)N1CCCC1 32894960 JQAGSHHERORYDF-FQEVSTJZSA-N 388.433 4.255 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 32986482 UTKOVTGJSFJTJY-MXKNLSCSSA-N 386.561 4.133 0 40 GIAB Cc1ccc([C@H](OC(=O)C2=Cc3ccccc3OC2)C(=O)NC2CCCC2)cc1 35312473 KHXXIMDXHCRYBU-QFIPXVFZSA-N 391.467 4.114 0 40 GIAB Cc1nc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)sc1C 40073692 DHUKKSHBOPHAIV-CQSZACIVSA-N 398.315 4.310 0 40 GIAB CN1CCN(C(=O)Nc2cccc(OC(F)(F)F)c2)[C@@H](c2ccccc2)C1 40104642 YYEJDDFDVOEDCU-QGZVFWFLSA-N 379.382 4.106 0 40 GIAB O=C(N[C@@H](c1ccccc1)C1CCCCC1)C1CCN(c2ncccn2)CC1 40134253 KSPVHSFWXJDRDG-NRFANRHFSA-N 378.520 4.131 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 40640134 GKDPPWOXUYTLHA-UHFFFAOYSA-N 386.517 4.301 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(s1)CC[C@@H](C)C2 43765059 BRNLHQXZGUCNRY-GFCCVEGCSA-N 392.471 4.252 0 40 GIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CNC(c1ccccc1)c1ccccc1 57312705 JEBLEGCLWBSFOP-UHFFFAOYSA-N 399.494 4.130 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3ccc(Cc4ccncc4)cc3)CC2)c1 58214673 JEGBQXWXZZXYHB-UHFFFAOYSA-N 386.499 4.335 0 40 GIAB O=C(c1ccc2c(O)[nH]c(=S)nc2c1)N1CCC[C@H]1CCc1ccccc1 63810786 KGZAQJKQHFUATC-INIZCTEOSA-N 379.485 4.235 0 40 GIAB COc1ccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)cc1Cc1ccccc1 71850083 BNTIYPFTHURAFE-SFHVURJKSA-N 380.488 4.319 0 40 GIAB O=C(N[C@H](c1ccc2c(c1)OCCO2)C1CC1)c1nc(Cl)ccc1Cl 72001471 QGNVRZHDHFNOSK-INIZCTEOSA-N 379.243 4.041 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(Br)nc2)cc1 72211591 SDKAHPRSMIINFK-MRXNPFEDSA-N 395.322 4.068 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)N3CCC(C(=O)c4ccc(O)cc4)CC3)o2)cc1 72242348 XAPYWKAICHTQEN-MRXNPFEDSA-N 391.471 4.407 0 40 GIAB O=C(NCc1cccc(Br)c1)c1cn[nH]c1-c1cccc(Cl)c1 72328857 VJLMAKJDHYLLOL-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB Cc1cccc(CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 72331132 OMHRMGVFSFURGJ-UHFFFAOYSA-N 385.769 4.392 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1 72333918 KQWNSDGIJXBLNT-UHFFFAOYSA-N 390.277 4.046 0 40 GIAB COc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)Cc3ccccc3)C2)c1 72358634 OIICGVUVVCKARK-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nc2ccc(F)cc2o1 83867785 CXZBDOMHQIWFCE-UHFFFAOYSA-N 382.222 4.344 0 40 GIAB O=C(Cc1c[nH]c2cc(Cl)ccc12)N(Cc1ccccc1)[C@@H](CO)C1CC1 95465379 CVLMYBMPEVZZLG-NRFANRHFSA-N 382.891 4.164 0 40 GIAB CCOC(=O)[C@@]12C(=O)OC(C)(C)[C@@H]1[C@]2(CC)C(=O)c1ccc(C(C)(C)C)cc1 100747534 PLDYGSKHZGDVNQ-MQNAVGNWSA-N 386.488 4.078 0 40 GIAB CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1O 100902123 DTEURNFLCFXMBC-MJXYYGLJSA-N 375.515 4.193 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@H]3C2=O)c1 101168515 ZBLYLOUOOPRVGQ-ZLNRFVROSA-N 398.462 4.355 0 40 GIAB O=C(/C=C\c1ccccc1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207014053 MORAVXATXQHWIB-XZVRFQMRSA-N 379.485 4.293 0 40 GIAB O=C(NCc1cccs1)/C(=C/c1cccnc1Cl)C(=O)Nc1ccccc1 215740146 MFGWTJXEOOCJKV-ATVHPVEESA-N 397.887 4.135 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1CNS(=O)(=O)c1ccccc1F 217478654 QPTYIMSJPJEMQV-UHFFFAOYSA-N 396.896 4.390 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)CSCc1ccc(F)cc1)CC(C)(C)O2 219262598 MJRWAJJVSKLXSO-SFHVURJKSA-N 389.492 4.486 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222748774 RQRYRHMLHICNQS-CQSZACIVSA-N 393.314 4.437 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1C 223462541 WLQOFVOSDQMMRW-CQSZACIVSA-N 394.924 4.128 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224017905 KUMCCGWJMPRAJX-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCC 224064847 YFTCUQDVAIJDHW-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224315018 TZSUSXGJQQSMFM-IBGZPJMESA-N 398.522 4.175 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 224605914 WYMXFVSXIBKOPD-IRXDYDNUSA-N 394.515 4.500 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1cccc(CN2CCCCC2)c1 224682547 UTJOFQBDSONXJW-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225091064 AHTQBFSJBCGMHY-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Fc1cc(Br)ccc1NC(=S)NCCCOC1CCCC1 225619930 JLPHAXBNCZRYTQ-UHFFFAOYSA-N 375.307 4.224 0 40 GIAB C[C@H](NC(=O)c1snnc1-c1ccc(Br)cc1)c1ccccc1 225782530 QUMCNAWTTOOKFP-NSHDSACASA-N 388.290 4.459 0 40 GIAB Cc1cc2cc(CNC(=O)c3cnc(OC4CCOCC4)c(Cl)c3)ccc2[nH]1 244909679 AQXRFDXPYSIKDI-UHFFFAOYSA-N 399.878 4.013 0 40 GIAB CO[C@H](CNC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1cc2ccccc2o1 253473615 WSSAHNAQZQNYLV-OAQYLSRUSA-N 393.418 4.090 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4scnc4C)C3)o2)c1 257282853 OVOXUJXQFCTFIE-INIZCTEOSA-N 397.500 4.059 0 40 GIAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)C[C@H]3CCCCO3)CC2)n1 257326459 WXHFDKXOVSLTNU-LJQANCHMSA-N 394.519 4.194 0 40 GIAB Fc1ccc(-c2cnc3nccc([C@H]4CCCN4Cc4cncs4)n23)cc1 257334965 YIAROEYGKBNDGC-QGZVFWFLSA-N 379.464 4.329 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCCCN1c2ccccc2C[C@H]1C 260808130 FUNOFHVAQFHLII-RTBURBONSA-N 392.543 4.290 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260814515 KCPIHDVEVSANOG-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c(C)c1 260853143 VJILAFUNZRSPPA-IBGZPJMESA-N 380.532 4.344 0 40 GIAB CCCCOc1cccc(C(=O)Nc2ccc(I)cn2)c1 408623910 VCTNHRSBQLPXFQ-UHFFFAOYSA-N 396.228 4.117 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409128906 SVMOWSYSYAPNAF-CPNJWEJPSA-N 383.469 4.257 0 40 GIAB CC[S@](=O)[C@H]1CCC[C@H](NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 531171934 HOOMISFTRBKMBA-MCGQKYITSA-N 399.482 4.061 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3cn[nH]c3)cs2)cc1 585294954 LSRDBOOMWCFJTK-SFHVURJKSA-N 381.505 4.018 0 40 GIAB Cn1cc(-c2ncccc2CNC(=O)NC(c2ccccc2)c2ccccc2)cn1 585407324 OCRFFWGHSXILLG-UHFFFAOYSA-N 397.482 4.071 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)cc1)c1ccc(Br)o1 1775976652 CWHGRBNDTHQFOI-ZDUSSCGKSA-N 392.274 4.234 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@H](C(F)(F)c2cc(Cl)nc(Cl)c2)C1 1857794119 QZUBWAAJKLQVFU-JTQLQIEISA-N 383.222 4.116 0 40 GIAB COc1ccc(C(=O)c2cn(-c3cccc(Br)c3)nc2C(C)=O)cc1 667777 YARUHTWVVDXHKB-UHFFFAOYSA-N 399.244 4.077 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1-c1ccccc1OC 793560 IBTCHHIFBKNKJA-CQSZACIVSA-N 382.489 4.093 0 40 GIAB O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc2ccccc12 861926 ZAPWENQPHKDPEI-UHFFFAOYSA-N 377.465 4.067 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1OC 881629 KUHRAQGIDHIMPA-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB C[C@H]1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)[C@H](C)C1 918178 IOPQGJITFDOYKC-NWDGAFQWSA-N 392.381 4.269 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)Nc2nc(COc3ccccc3)cs2)c1 1467713 SSJHGLLNQKPUAS-DHZHZOJOSA-N 396.468 4.391 0 40 GIAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1 3239773 WQQYCITXQBFPTH-UHFFFAOYSA-N 392.436 4.030 0 40 GIAB aggregator O[C@H](COc1ccc(F)cc1Cl)CN1CCC(Cc2ccccc2)CC1 3242524 OLUMAWOALAGELM-IBGZPJMESA-N 377.887 4.174 0 40 GIAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)s2)cc1 3500453 AGLQWMJUCZMXNZ-LBPRGKRZSA-N 386.502 4.410 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1 3503929 QWNUQUKCZCZZNW-UHFFFAOYSA-N 380.502 4.408 0 40 GIAB aggregator COc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1OC 4087778 WMEYTSJLQHIWKC-ONNFQVAWSA-N 385.420 4.013 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1c[nH]c2ccccc12 4138521 QKGMLILCLSZTET-UHFFFAOYSA-N 391.500 4.486 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(OC)c3)s2)cc1 4392478 GFOFUUKKVBUONM-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2ncnc2N1 4705318 ULJBRIJYLPEWLV-NRFANRHFSA-N 387.487 4.007 0 40 GIAB Cc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1 4971930 YZUVKFDYQVLJIH-UHFFFAOYSA-N 382.423 4.448 0 40 GIAB Cc1sc(NC(=O)Cn2c(=O)sc3ccccc32)nc1-c1ccccc1 5000829 ANLQLYUDUDIJMT-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB Cc1nnc2ccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nn12 5168869 OARDTLHAJIXTPX-UHFFFAOYSA-N 397.360 4.371 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ncc(-c3ccccc3)n2C)cc1 5175005 LGTABTLBVBGJAQ-AWEZNQCLSA-N 394.500 4.165 0 40 GIAB CCCC(=O)Nc1cccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 5307664 PMRTUDAPIJNDAA-UHFFFAOYSA-N 384.329 4.243 0 40 GIAB CCN(C(=O)Cn1cc(C=O)c2cc(Br)ccc21)c1ccccc1 5947659 XMFHDXGSTQDKJG-UHFFFAOYSA-N 385.261 4.269 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 5976862 HPWHSDPTMHMQQA-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(NC1CC1)c1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21 6335523 CYCTVMANAKAELG-UHFFFAOYSA-N 384.435 4.455 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1 6963091 KXZZHSLETKVVDJ-UHFFFAOYSA-N 399.472 4.087 0 40 GIAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1)C(=O)c1ccccc1 7881466 UHDMWFGYSROWNM-QFBILLFUSA-N 399.874 4.206 0 40 GIAB COc1ccc(Cl)cc1NCC(=O)Nc1ccc(C)cc1Br 7972089 JIRSXONJKUHETM-UHFFFAOYSA-N 383.673 4.470 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)c1 8041636 KQJHHVHQUSKDAM-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 8080904 QUHZJLHZNBPCNE-UHFFFAOYSA-N 398.459 4.441 0 40 GIAB CCOc1cc(CNCCCN(C)C)ccc1OCc1ccccc1Cl 8254683 BKDVPHJUBFVZMP-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccccc1N1CCCC1=O 8313707 SNLAPRJOKDFIAZ-UHFFFAOYSA-N 383.498 4.180 0 40 GIAB CC(=O)[C@]1(c2ccccc2)N(C(=O)c2ccccc2)[C@@]1(C)C(=O)c1ccccc1 8653081 VLXVKEBXCMSSFW-LHJLODMPSA-N 383.447 4.269 0 40 GIAB Oc1nc2sc3c(c2c2nc(COc4cccc5ccccc45)nn12)CCC3 9051418 BGWZUTIDUCXYBL-UHFFFAOYSA-N 388.452 4.266 0 40 GIAB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9365006 RZZVBNIUZJXSMU-IBGZPJMESA-N 394.402 4.156 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNC(C)(C)CC)cc2)cc1 9390227 JFNMXNLKKRHVBW-UHFFFAOYSA-N 383.492 4.054 0 40 GIAB CC(C)c1ccc(CCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 10360775 RIGGQWCASHIHLM-FQEVSTJZSA-N 394.515 4.290 0 40 GIAB O=C(COc1ccc(F)cc1Cl)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10545822 LJVRXRBOQKOPDT-CYBMUJFWSA-N 387.842 4.140 0 40 GIAB Cc1ccc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1C 11913729 HZQFYXMPNSXIAT-UHFFFAOYSA-N 381.432 4.158 0 40 GIAB COc1ccc(CN(Cc2cn(C)nc2C)C2CC(C)(C)NC(C)(C)C2)cc1 12186550 YEOHPYKNCNFBPT-UHFFFAOYSA-N 384.568 4.049 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(c2nnc3ccccn23)CC1 12321666 YTTLULSYKOMQTI-UHFFFAOYSA-N 396.494 4.345 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc(-n3cccc3)c2)N2CCCC2)cc1 12533215 TVSYXFGZFNKKLW-QHCPKHFHSA-N 389.499 4.053 0 40 GIAB CC1(C)C[C@@]2(CCO1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 12660814 HJQCHALHGHGKKJ-WZONZLPQSA-N 392.455 4.244 0 40 GIAB biogenic COC(=O)C[C@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)c1ccccc1 12879097 LPSBYOJQZIUMFC-DYVFJYSZSA-N 377.893 4.241 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)c1nc2ccccc2s1 12923914 DCXJWIFGOYNSSM-UHFFFAOYSA-N 376.485 4.304 0 40 GIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 12951039 AFFWJMCBNKBKOA-OAQYLSRUSA-N 395.846 4.352 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc(S(C)(=O)=O)cc1 12985471 IHRGFVOEQUGMOY-LLVKDONJSA-N 386.300 4.230 0 40 GIAB COc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1 13096198 ZVOFCEXJVAHTPI-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB Cc1ccccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2nc(N)nn21 13132107 VUCDJDCQYKWNHE-HOTGVXAUSA-N 384.281 4.078 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c1C 13675205 YXUKFJUAKWRUKA-UHFFFAOYSA-N 380.488 4.410 0 40 GIAB COc1cccc2cc(C(=O)NCCc3nc(-c4ccc(Cl)cc4)no3)oc12 13693306 JMZQYIFQXROGKM-UHFFFAOYSA-N 397.818 4.117 0 40 GIAB biogenic Cc1ccc(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c(C)c1 14246295 IABIYWSLWXPRFW-UHFFFAOYSA-N 377.488 4.143 0 40 GIAB CC(=O)c1cccc(Oc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)c1 15164666 PSGUXDBKMKMFJI-UHFFFAOYSA-N 397.500 4.135 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1C 15439430 MPPCDKTXQNSXRL-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1cccc(OC)c1OC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 15656358 GBCAOQRXJUJOFE-UHFFFAOYSA-N 386.835 4.379 0 40 GIAB CCCCn1nnc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n1 17078759 CKWMAVRORZJCEQ-CSKARUKUSA-N 385.855 4.347 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)cnc21 17574163 PIGCTQSBOKCAQT-UHFFFAOYSA-N 386.839 4.079 0 40 GIAB Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2Cl)cn1 19214928 QBQRFBIMCBQJMK-IBGZPJMESA-N 380.879 4.096 0 40 GIAB FC(F)(F)c1ccc(Nc2cc(-c3ccncc3)nc([C@H]3CCNC3)n2)cc1 19332599 NYBRMNAMFNUUPF-AWEZNQCLSA-N 385.393 4.378 0 40 GIAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cncc(Br)c1 20143488 WVHVZMUCIDDMQB-UHFFFAOYSA-N 390.020 4.101 0 40 GIAB Cc1c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)oc2ccccc12 23936193 VPLXYTBKUTZZAT-UHFFFAOYSA-N 391.496 4.309 0 40 GIAB Cc1cc(-c2cc(C(=O)NOCc3ccccc3)c3c(C)noc3n2)c(C)o1 25039067 JKTVPVPHNUTLHT-UHFFFAOYSA-N 377.400 4.270 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NCc2ccc(OCc3ccncc3)cc2)c1 30630156 GWTQFYFMOZOGID-KRWDZBQOSA-N 375.472 4.470 0 40 GIAB CN(C)c1ncccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 31665203 FXDHBYYEKFTZBF-UHFFFAOYSA-N 377.288 4.438 0 40 GIAB C[C@H]1CCc2c(C(=O)OCc3nc4cc(Cl)ccc4c(=O)[nH]3)csc2C1 32666605 ITRUEJLTTSIXRN-JTQLQIEISA-N 388.876 4.120 0 40 GIAB O=C(CSc1ccccc1F)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 32817128 KBZMQUFHJDKPKE-UHFFFAOYSA-N 393.505 4.273 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)c1cccc(F)c1 32902437 QVUZTAPDBKKNFJ-QFIPXVFZSA-N 388.442 4.070 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Oc1cccc2ccccc12 35682884 SEFPYJFYKHNNPZ-HXUWFJFHSA-N 376.456 4.261 0 40 GIAB O=C(NCc1ccco1)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1 36357401 OSBSKSWQPBIRES-UHFFFAOYSA-N 394.210 4.049 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 39743441 ZZBSPCWVWUKRGI-UHFFFAOYSA-N 393.531 4.066 0 40 GIAB Cc1ccc(-n2nc(C)c(CC(=O)N[C@H](C)c3ccncc3)c2C)cc1Cl 40130228 CLKRWRZLFAUJNZ-CQSZACIVSA-N 382.895 4.266 0 40 GIAB COc1ccc(NC(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)c(C(F)(F)F)c1 40145684 CQJPONGQKQCQGT-HNNXBMFYSA-N 384.402 4.147 0 40 GIAB COc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)cc1 41105520 GLXZQLGVEAETQH-YADHBBJMSA-N 386.451 4.244 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)COCc3ccccc3Cl)nc2C1 44742872 VYPWZBRLZHHYRY-UHFFFAOYSA-N 378.881 4.107 0 40 GIAB COc1cc(CNCc2ccc(-c3ccccc3F)s2)ccc1OCCO 48784399 LDNZCEGAHBXCLG-UHFFFAOYSA-N 387.476 4.224 0 40 GIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CC2CCCCC2)CC1 58152688 FFBHPSKLCDBRQU-KRWDZBQOSA-N 375.532 4.115 0 40 GIAB Cc1ccc(-c2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)c(C)o2)cc1 64977467 WCPDBJDTLKGDLB-UHFFFAOYSA-N 396.450 4.483 0 40 GIAB COc1ccc(OCCS(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 70637782 JZLBWBGHTQHGLQ-UHFFFAOYSA-N 383.469 4.183 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCN(C3CCCCC3)C2)c(OC)c1 72312738 PALRWKDXEPKPEB-DYESRHJHSA-N 386.536 4.022 0 40 GIAB CCOc1ccc(CNC(=O)c2cn[nH]c2-c2ccc(OCC)c(Cl)c2)cc1 72329319 PBRNNWNUEILYJZ-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB O=C([C@H]1CC12CCC2)N1CCC(c2ccc(Nc3ccc(F)cn3)cn2)CC1 72374315 NBYQRAWBJHBPGG-GOSISDBHSA-N 380.467 4.256 0 40 GIAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)c2ccccc2)c1 72376796 KRZTULHDQQTFOA-HXUWFJFHSA-N 388.471 4.102 0 40 GIAB O=C(Nc1cccc(C2SCCS2)c1)[C@@H]1CCCN1c1nccs1 84374394 JGMYCODXJXQJSF-AWEZNQCLSA-N 377.560 4.229 0 40 GIAB O=C(c1cc2cccc(F)c2o1)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 89851306 HWNNYDNLPYLAKA-MRXNPFEDSA-N 376.391 4.334 0 40 GIAB Cc1cc(C(=O)N(C)[C@@H]2CCCC[C@H]2N(C)C(=O)c2cc(C)oc2C)c(C)o1 95436612 BXWVZXHUZRBLDQ-WOJBJXKFSA-N 386.492 4.262 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1cc(Cl)ccc1Cl 95442637 VHSXFGQYDUEMRJ-AWEZNQCLSA-N 392.286 4.164 0 40 GIAB CC[C@H](OC1CCCC1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 95958926 UUEBHBFDIKRVON-IBGZPJMESA-N 382.508 4.348 0 40 GIAB COc1ccc(N(C(C)=O)c2nc(/C=C3/SC(=S)N=C3O)cs2)cc1 96662804 FKTZZPTZDMVXAD-NTUHNPAUSA-N 391.499 4.165 0 40 GIAB O=C(CCc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3ccccn3)o2)CC1 100155961 DAEBCZMGFWZROH-KDURUIRLSA-N 390.487 4.154 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1 100763591 POTVOMVIGMPPLG-VXKWHMMOSA-N 388.571 4.398 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102732222 AWFRYIXNFIETFH-DNVJHFABSA-N 398.462 4.355 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(N[C@H](C)c2ccccc2)c(C(=O)O)c1 217658802 OPEHUGYVSFJQGI-HUUCEWRRSA-N 390.505 4.025 0 40 GIAB O=C(c1cccc2c1OCCO2)N1CCS[C@@H](c2ccccc2Cl)CC1 219043496 HSGMVCFDHCQMEN-GOSISDBHSA-N 389.904 4.432 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219334586 DTZMFINBHXNTDZ-FQEVSTJZSA-N 393.487 4.478 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1C(C)C 222820462 KUHNTOUCEFGLBJ-NHCUHLMSSA-N 392.528 4.262 0 40 GIAB CCCSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 223982661 CLPKQCWPYBQCRH-UHFFFAOYSA-N 384.335 4.148 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCC1=CCCCC1 224077986 WKCWMGSFUJBQBN-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225667505 CKFMKXKPHDUFPX-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225801819 HTHJLPGZMDHPCU-NRFANRHFSA-N 379.497 4.432 0 40 GIAB O=C1c2cccn2[C@@H]2CN(Cc3ccc(Cl)cc3)C[C@H]2N1Cc1cccs1 306133850 MXUJVUKRPRTQBC-WOJBJXKFSA-N 397.931 4.285 0 40 GIAB C[C@@](O)(CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(F)(F)F 512821711 RXJQNVSTVJKFRK-QGZVFWFLSA-N 379.407 4.340 0 40 GIAB O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1ccccc1)CC1(CO)CC1 585082161 TUGNXVYSVCIZNL-GOSISDBHSA-N 385.891 4.007 0 40 GIAB Cc1nc(C(=O)N2CCC[C@H]2c2ncc(-c3ccccc3C(F)(F)F)[nH]2)co1 585138347 HFYFPQPWZPJUHG-INIZCTEOSA-N 390.365 4.369 0 40 GIAB C[C@@H](CNC(=O)c1c[nH]c2ccc(Oc3ccccc3)cc2c1=O)c1ccncc1 683261219 ICSSSMHPWCHLMX-INIZCTEOSA-N 399.450 4.249 0 40 GIAB O=C(O)CCCN1CCC(OC(=C2C=C[C](Cl)C=C2)c2ccccn2)CC1 1560403797 GKZFJICXVOVGDC-UHFFFAOYSA-N 387.887 4.035 0 40 GIAB Cn1cc(CC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c2ccccc21 1775971168 HKMONFFSEMFRSY-UHFFFAOYSA-N 384.483 4.031 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccn(Cc2cccc3ccccc23)n1 1429798 FLOKLSINNNHSMI-UHFFFAOYSA-N 375.403 4.241 0 40 GIAB CC(=O)Oc1cc(C)c2c(c1)O[C@@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=O)N1 1441342 CPICVDHGSFJJEY-JPYJTQIMSA-N 394.471 4.013 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC 1509399 QYWOZAGRBYPTIR-VGOFMYFVSA-N 378.211 4.355 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 2255135 SRTGBHFUBROXEO-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ncc(Cl)cc1Cl 3278754 CCZJLHUDRHQPIH-ZETCQYMHSA-N 385.232 4.151 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)OC(C)C)cc12 3339853 UJCRYEQDLUPOTO-UHFFFAOYSA-N 392.864 4.157 0 40 GIAB CCCCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 3359765 VFSSZQFNJOYWLF-UHFFFAOYSA-N 379.909 4.485 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)c1 4077318 LNNIHUUAEBCGHX-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB CCOc1ccccc1-n1nnnc1S[C@H](C)C(=O)c1ccc(Cl)cc1 5020906 KFCJZPFXICPYFT-GFCCVEGCSA-N 388.880 4.078 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1CC(=O)N(c2ccccc2)C1 5193442 OBYJOBAQOJTTRE-OAQYLSRUSA-N 384.479 4.130 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 5272259 GSJBDODICPCKIU-IBGZPJMESA-N 396.487 4.304 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccco1 5421466 AZEYWHXWYYPZHH-OAQYLSRUSA-N 399.805 4.080 0 40 GIAB CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 6368594 YUPXAZAIMLVOQZ-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)c1 6603730 ANLXEZWCOCKWLZ-YEVHIBAUSA-N 386.561 4.293 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 6631510 GQBDDVRZBMVOTO-CYBMUJFWSA-N 392.377 4.096 0 40 GIAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(C(C)C)cc1 6752828 LOEJRKXBMJCSDC-QFIPXVFZSA-N 391.471 4.097 0 40 GIAB Brc1ccc(C2=NNC(c3ccccc3)=Nc3cccnc32)cc1 6864082 DXLCUWULSYNLHX-UHFFFAOYSA-N 377.245 4.278 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n(C2CCCC2)c1C 7140093 NNGHRNFPHBFZOT-UHFFFAOYSA-N 387.505 4.117 0 40 GIAB Cc1ccc2nc(CSCC(=O)Nc3ccc(C(C)(C)C)cc3)cc(=O)n2c1 7145793 GEQUCKNXLWEBNM-UHFFFAOYSA-N 395.528 4.172 0 40 GIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)c1C 7159921 DLLONRIGZSQLES-UHFFFAOYSA-N 399.516 4.393 0 40 GIAB CCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1ccc(F)cc1 7220491 HBWCJDHGFQGPQL-UHFFFAOYSA-N 396.418 4.241 0 40 GIAB CCCc1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccccc1 7601289 BODDGXGZQVYCOI-UHFFFAOYSA-N 384.505 4.224 0 40 GIAB O=S(=O)(c1ccc(-c2csc(-c3cccs3)n2)cc1)N1CCCC1 7844752 WNDZGNZFMRKZSS-UHFFFAOYSA-N 376.528 4.323 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cccc(N2CCCC2=O)c1 7921665 QCUGHPDKMRULAB-UHFFFAOYSA-N 399.422 4.467 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 7928289 GBSYLYUQSARWTM-LLVKDONJSA-N 382.769 4.350 0 40 GIAB COc1ccc(CCNC(=S)N(Cc2ccco2)Cc2cccs2)cc1 7981156 HDTHZDBCIWBPMF-UHFFFAOYSA-N 386.542 4.469 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(Cc3ccccc3)o2)c1C 8723961 KHCIZKJOSMSENO-AWEZNQCLSA-N 383.473 4.171 0 40 GIAB CCCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O 10021872 FRHNEOXZODPKOO-UHFFFAOYSA-N 392.484 4.457 0 40 GIAB O=c1nc(SCc2cccc(Cl)c2)c2c(n1C[C@@H]1CCCO1)CCCC2 10255577 ITONTCLCXMYQNG-INIZCTEOSA-N 390.936 4.247 0 40 GIAB CCOc1cc(-c2cc(C(=O)O)c3nc(-c4ccccc4)[nH]c3n2)ccc1O 11694704 NJSOALHQMDOAAV-UHFFFAOYSA-N 375.384 4.094 0 40 GIAB CC(=O)Nc1c(C)cccc1C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 11812339 ROUZWWBAJLSIKV-CQSZACIVSA-N 378.428 4.171 0 40 GIAB CCOc1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1OCC 12743089 MFIQDBUJXOXHQJ-UHFFFAOYSA-N 379.460 4.241 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1 12764418 RIHYQWVSJGFASW-JLHYYAGUSA-N 398.528 4.310 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)nc1 12764853 UCEDWZANAFAOED-BUHFOSPRSA-N 393.468 4.055 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)Cn1c(S)nnc1-c1ccc(C)cc1 12797212 LSROETVCMIOEML-MRXNPFEDSA-N 398.557 4.140 0 40 GIAB Cc1sc2nc([C@@H](C)N(C)Cc3nc4ccccc4s3)[nH]c(=O)c2c1C 12982311 XYUHMACLELVIEE-LLVKDONJSA-N 384.530 4.404 0 40 GIAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1Cl)c1ccc2c(c1)OCCCO2 12991711 ODKRCVIMHBAVNS-LJQANCHMSA-N 395.908 4.177 0 40 GIAB COc1cccc([C@H](CNC(=O)c2cc(Cl)ccc2F)N2CCCC2)c1 13010395 OJUQIJKSZWVLDP-IBGZPJMESA-N 376.859 4.055 0 40 GIAB CC(C)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 13040356 JHHYWDWSYZVTLU-UHFFFAOYSA-N 379.551 4.195 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1cccc2ccccc12 13684143 QUYKHQZUSCNSRC-UHFFFAOYSA-N 376.456 4.243 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(C)c1 13991512 HZJOKOFEVYUYGT-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB CCC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1ncn2C(=O)CC 16806966 XKCDEPPGEGNSCE-UHFFFAOYSA-N 382.489 4.023 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@H](Cc1cccs1)c1ccccn1 19119058 QZFVTIQCPSISMP-XJKSGUPXSA-N 390.459 4.247 0 40 GIAB CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2O 19320571 LLPMYOBZMXRRRA-UHFFFAOYSA-N 383.363 4.283 0 40 GIAB Nc1cc2ccccc2nc1[C@@H]1CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1 19376208 NQRBVMRLLFRXAI-QGZVFWFLSA-N 399.498 4.032 0 40 GIAB COc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1Cl 22074699 NKMORRKHDOTTKQ-UHFFFAOYSA-N 383.319 4.232 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1Cl 22255202 GQRPUNRRQVRYNH-UHFFFAOYSA-N 382.894 4.458 0 40 GIAB O=C(NCCCc1nc2ccccc2[nH]1)N1CCC(Cc2ccccc2)CC1 22430954 UWSJNKCRJDVZCG-UHFFFAOYSA-N 376.504 4.160 0 40 GIAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)ccc1O 23537953 IBSHEUMQWUCGTB-COSNYCCFSA-N 397.471 4.282 0 40 GIAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1 24149500 KFMDTEYDFYFWLS-OAHLLOKOSA-N 394.544 4.185 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)c1C 25057996 NXIWSNVYNZZNJA-TXEJJXNPSA-N 388.537 4.021 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(F)cc1F 28791170 IEERDDFCVWNOIE-UHFFFAOYSA-N 381.400 4.197 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@](O)(C(F)(F)F)C2)cc1 32101083 XQVLKTZTYZUREY-KRWDZBQOSA-N 382.769 4.150 0 40 GIAB CCCc1cc(-c2nc(Cc3nn4c(C(C)C)nnc4s3)cs2)ccn1 32102110 PDBWLFXFFJPDAP-UHFFFAOYSA-N 384.534 4.371 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1-c1cccnc1 32579401 RTMZAFPZJQUZTI-OAHLLOKOSA-N 381.505 4.115 0 40 GIAB COc1cc(CCNC(=O)c2csc3c2CCCC3)ccc1OC(F)F 32739489 HUCMISDWYLPQLC-UHFFFAOYSA-N 381.444 4.209 0 40 GIAB Cc1ccc(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1 32752171 UQOFGZPFSFGMDL-SFQUDFHCSA-N 376.416 4.049 0 40 GIAB CC(C)c1ccccc1-n1ccnc1SCc1nnnn1-c1ccccc1 32865451 KTJQEQYBUVDQMU-UHFFFAOYSA-N 376.489 4.264 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)c1cc2occc2n1Cc1ccc(F)cc1 36354879 JHQXJTHIKUYHDF-UHFFFAOYSA-N 388.402 4.228 0 40 GIAB CCOc1ccc(-c2noc(-c3cn(CC)c4ccc(F)cc4c3=O)n2)cc1 38654214 UAEOEMNDLQAEKE-UHFFFAOYSA-N 379.391 4.276 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 39757767 BITWDAZMNLDSLS-UHFFFAOYSA-N 385.895 4.149 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@H]3CCC[C@@H](C(F)(F)F)C3)o2)cc1 40050794 IKUULQUIYZPYRX-CABCVRRESA-N 381.398 4.215 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3cc(F)ccc3OC)cs2)c1 40111280 SMZBADVNZOPYKO-UHFFFAOYSA-N 388.420 4.227 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(C(=O)N3CCCCC3)cc2)C1 43220454 IOYYHNVDVUENSX-LJQANCHMSA-N 388.508 4.091 0 40 GIAB CC[C@H](NC(=O)C1CCN(Cc2cccc(C)c2)CC1)c1ccc(OC)cc1 44936273 NGMKEGIXCROBPW-QHCPKHFHSA-N 380.532 4.483 0 40 GIAB C[C@@H]1CN(c2ccc(C(=O)N(C)Cc3csc4ccccc34)cn2)C[C@@H](C)O1 47183024 OSKZYVQPEKMSBN-HZPDHXFCSA-N 395.528 4.182 0 40 GIAB CCc1noc(-c2ccnc(SCC(=O)Nc3cccc(SC)c3)c2)n1 49405398 PIHBEOFTIQXXGT-UHFFFAOYSA-N 386.502 4.147 0 40 GIAB Cn1cccc1[C@@H]1CCCN1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 57331866 ZYKGIYTVZNLIGU-HNNXBMFYSA-N 396.541 4.389 0 40 GIAB Cc1cc2c(c(=O)o1)C(c1ccc(OC(F)F)cc1)c1c(cc(C)oc1=O)O2 57478263 OHRFLARAWWWGDI-UHFFFAOYSA-N 388.322 4.097 0 40 GIAB O=C(COc1cccc(NC(=O)C2CC2)c1)NC1(c2ccc(F)cc2)CCCC1 58314036 GNXCDPVAGJZRFQ-UHFFFAOYSA-N 396.462 4.139 0 40 GIAB CC(C)n1c(CCNC(=O)Cc2ccc3c(c2)CCCC3)nc2ccccc21 72288866 NIEJHHDXLSELEU-UHFFFAOYSA-N 375.516 4.397 0 40 GIAB COc1ccc(OCCc2cc([C@@H]3CCN(Cc4ccc(F)cc4)C3)n[nH]2)cc1 72371213 GLHHNVNGMAPBES-GOSISDBHSA-N 395.478 4.168 0 40 GIAB COc1ccc2[nH]c(CSc3nn(-c4ccccc4)c(=S)s3)nc2n1 95468091 QPOYHWORAHFWNA-UHFFFAOYSA-N 387.515 4.235 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)c1 95482270 JPCYQHIGTIPQDV-OAHLLOKOSA-N 399.878 4.399 0 40 GIAB O=C(CSc1ccc(F)cc1)NCc1nn(C2CCCC2)c2c1CCCC2 96099227 VFNPNHIOCOPUGN-UHFFFAOYSA-N 387.524 4.425 0 40 GIAB O=C(NCCc1ccccn1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96154786 LSAQUWOLFVPBLK-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1cccc(Br)c1)[C@H]2C(=O)O 102619385 MPFXIFDKUUEHKA-VDERGJSUSA-N 378.266 4.081 0 40 GIAB CC(C)CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 196079267 HGLYCRLODBSQAJ-MWDDYTRKSA-N 384.526 4.356 0 40 GIAB CO[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl 206853182 CQCDSPWIBDQCFM-OAHLLOKOSA-N 393.814 4.025 0 40 GIAB COc1cc(CNC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(C)C 218938134 GVUSGXKPMLRWRZ-UHFFFAOYSA-N 377.868 4.139 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 219075888 GMIYKYDNMLFLKH-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 222950303 YQCXSCICXNAUNM-UXHICEINSA-N 377.517 4.040 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N[C@@H](C)c1ccc3c(c1)CCC3)CCCC2 223254493 KVAOOBGOQIGJQD-HNNXBMFYSA-N 385.529 4.102 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224136093 SVVZNNLKCFVINY-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224386940 PTTJHCOFQYZLFN-JOCHJYFZSA-N 398.522 4.264 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1cncc(-c2cccs2)c1 225668716 PDUIHJKUPXVMFP-UHFFFAOYSA-N 378.906 4.250 0 40 GIAB C[C@H](NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 245224845 GMWCFWKGMYONFA-BZWCIHLXSA-N 395.568 4.466 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@H]54)[C@H]3[C@@]1(Cl)C2(Cl)Cl 253633072 DFBKLUNHFCTMDC-JJZFUBORSA-N 380.913 4.481 0 40 GIAB aggregator,endogenous,in-man CN(CCCNC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1)c1ccccc1 260508132 PTTATSXHYAXWGI-FQEVSTJZSA-N 399.966 4.195 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1)C1CC1 260816923 SCOHBCRROGAADD-FDDCHVKYSA-N 388.552 4.331 0 40 GIAB Cc1cccc(CN2CCN(C)[C@@H](c3cn4c(-c5ccncc5)cccc4n3)C2)c1 306127388 FXJNXBMDWFWDKI-XMMPIXPASA-N 397.526 4.193 0 40 GIAB c1csc(-c2ccc3nc([C@@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306132826 LTGXGRHPMUYJCO-GOSISDBHSA-N 375.501 4.232 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccccc2)cc1 408676498 OKCYPYMWFIDQSA-UHFFFAOYSA-N 384.435 4.114 0 40 GIAB O=C(Nc1cccnc1N1CCCC1)N1CC2(CCOCC2)[C@H]1c1ccccc1 519529272 VPMJMAYXOHUTGP-HXUWFJFHSA-N 392.503 4.067 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2ccsc2)cc1)c1ccc(Cl)s1 575610853 QNSXBCMUEWVNHC-CQSZACIVSA-N 399.946 4.142 0 40 GIAB CC(C)N1CCC[C@H](c2c[nH]c(=Nc3ncc(-c4ccccc4)s3)cn2)C1 585263142 OMIVFWZLQDRMJX-KRWDZBQOSA-N 379.533 4.353 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3ccnn3C)cs2)cc1 585295122 MMWYLJQHZUHHOR-IBGZPJMESA-N 395.532 4.028 0 40 GIAB COc1cc(NC(=O)[C@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)ncn1 1537807053 WXYWSUXCEYADDA-GOSISDBHSA-N 387.798 4.037 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CC[C@@H]2N1c1ccc(F)cc1 1615157493 KINONKNRSXJKSZ-APWZRJJASA-N 396.462 4.074 0 40 GIAB O=c1c2ccccc2ncn1CC1CCN(Cc2ccc(F)cc2Cl)CC1 1775973415 AWLZSYCDHAQFBV-UHFFFAOYSA-N 385.870 4.101 0 40 GIAB Cc1noc(C)c1-c1cccc([C@H]2CN(Cc3c[nH]c4ccccc34)CCO2)n1 1848357416 BVMDSVZBBVPAJO-JOCHJYFZSA-N 388.471 4.408 0 40 GIAB COc1ccc(C(=O)Oc2c(C)cccc2C)cc1I 676774 SVMHVCRFNBYKJY-UHFFFAOYSA-N 382.197 4.136 0 40 GIAB COc1ccc(NC(=O)c2ccc(Br)cc2Br)cc1 682349 HBVNRUVDUDQFIO-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB O=C(Nc1cc(Cl)ccc1O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 692698 GBFAEUVNCRXZFU-UHFFFAOYSA-N 392.798 4.099 0 40 GIAB CCOC(=O)c1cnc(SCc2ccc(Cl)c(Cl)c2)nc1N1CC1 1689519 ROHYAWFAFFDKEH-UHFFFAOYSA-N 384.288 4.072 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1CC 2200464 CYVLLFBSXWWIMF-UHFFFAOYSA-N 384.480 4.397 0 40 GIAB C[C@@H]1CN(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C[C@@H](C)O1 2618520 FJFSJUBCBUUEFM-ZIAGYGMSSA-N 399.541 4.086 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccccc1 2704010 VZKFPMCETILBLT-NRFANRHFSA-N 383.403 4.244 0 40 GIAB CCOC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3138967 RWHURXAJEYXPQH-LLVKDONJSA-N 398.743 4.032 0 40 GIAB O[C@@H](COc1ccc(F)cc1Cl)CN1CCC(Cc2ccccc2)CC1 3242525 OLUMAWOALAGELM-LJQANCHMSA-N 377.887 4.174 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1 3302074 UYLWOCDOKMUZLZ-UHFFFAOYSA-N 383.419 4.022 0 40 GIAB COC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 4061639 CDDFNVBHXGFQMJ-LBPRGKRZSA-N 396.447 4.208 0 40 GIAB Fc1ccc(Cn2nnc3c(SCc4cccc(Cl)c4)ncnc32)cc1 4166482 TYDRGIXBFZBMRH-UHFFFAOYSA-N 385.855 4.354 0 40 GIAB Cc1ccc(N2C(=N)S[C@@H](Cc3ccc(Br)cc3)C2=O)cc1 4539864 YNUHLAVXVKSCMS-HNNXBMFYSA-N 375.291 4.383 0 40 GIAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1ccc(C)cc1 4777268 RLOYFUKEKYRVTI-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB COc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1 4933210 NOZZPOULANMTJY-UHFFFAOYSA-N 392.933 4.409 0 40 GIAB Cc1cccc(-c2noc(CN(C(=O)COc3ccc(C)cc3C)C(C)C)n2)c1 4958733 VVYJTLQYNSWXJQ-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cc3ccccc3s2)n1 5088218 ASSGKVUXIASYRV-UHFFFAOYSA-N 391.456 4.078 0 40 GIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=O)Nc2cccc(C)c2)c1 5256319 HUKLSDJBHXTVSN-QFIPXVFZSA-N 391.471 4.451 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c1C 5312379 CGRMQLQPIOGBMZ-UHFFFAOYSA-N 381.501 4.431 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(C)=O)nc3N2)cc1 5561241 ZQQQEFRFGODMMB-MSOLQXFVSA-N 397.866 4.045 0 40 GIAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccccc1 5718506 NOZWRUAJRFXAIP-YBEGLDIGSA-N 388.876 4.456 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(F)cc1)c1ccccc1 6128533 BEORCUPXPJCLGU-MRXNPFEDSA-N 392.430 4.334 0 40 GIAB CC[C@H]1CCCCN1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 6489681 LUCUMZFNYAMHAA-IBGZPJMESA-N 393.483 4.174 0 40 GIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1 6548591 NFIQOJMWDQRQDN-OUKQBFOZSA-N 391.452 4.058 0 40 GIAB CCCCNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 6629012 NBSKIQMXZNIRTM-UHFFFAOYSA-N 394.544 4.061 0 40 GIAB Cc1ccsc1CCNc1nc2ccccc2c2nc(-c3cccnc3)nn12 6805509 FHUKQBPGXFPYDW-UHFFFAOYSA-N 386.484 4.364 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2nc3ccc(F)cc3s2)c1 6837803 BZSNYSVIJITQFY-UHFFFAOYSA-N 381.226 4.459 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1Cl)NC12CC3CC(CC(C3)C1)C2 7108492 QDCRJMGFCOQYQE-UHFFFAOYSA-N 382.287 4.235 0 40 GIAB O=C(c1cccs1)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 7129617 RWAYJKLSYSDFKC-UHFFFAOYSA-N 396.556 4.082 0 40 GIAB CC(=O)Nc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cc1 7884623 MJNSAJUGWRZEOF-HSZRJFAPSA-N 385.467 4.454 0 40 GIAB Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)s1 7988777 NDCVWGMKXBMWIZ-UHFFFAOYSA-N 384.423 4.473 0 40 GIAB FC(F)(F)c1ccc(N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)nc1 8153268 XNQPGKANZRZWMQ-UHFFFAOYSA-N 388.393 4.078 0 40 GIAB O=c1c2c3c(sc2ncn1Cc1nnc(-c2ccc(Cl)cc2)o1)CCCC3 8241684 SLCYXBHDAGGUDP-UHFFFAOYSA-N 398.875 4.089 0 40 GIAB CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 8286009 CAWMRYBAXMWZHK-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)Nc1cccnc1 9190720 DWYRLTVCCKYVBG-HSZRJFAPSA-N 396.450 4.055 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)CC(C)C)cc1 9233657 ZZCYCABUHPNYEP-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccnc1 9428077 MBKXUPOJQYDJDW-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10327385 BWPMAEWPULZQRC-UHFFFAOYSA-N 379.504 4.017 0 40 GIAB Cn1/c(=N\C(=O)c2c(F)cccc2F)sc2cc(Br)ccc21 11617341 PGJIYBKLFOPXNR-XDJHFCHBSA-N 383.217 4.022 0 40 GIAB Cc1nn(CC(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 12188130 CSFYNKFKFOJHBB-SFHVURJKSA-N 382.895 4.108 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccc(Cl)cc1Cl 12516031 GZABXLIPZWQRKB-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB C[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)cc1 12629897 IRKYGRLWVPRZOO-ZDUSSCGKSA-N 380.448 4.176 0 40 GIAB COc1ccc2nc(NC(=O)c3cccc(OC[C@H]4CCCO4)c3)sc2c1 12737089 VNUDFANTPJRSMU-MRXNPFEDSA-N 384.457 4.115 0 40 GIAB COc1ccc(-c2csc3ncnc(Sc4nnnn4C(C)C)c23)cc1 12824810 ZGQYCANGDBYZCB-UHFFFAOYSA-N 384.490 4.086 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@H]2CCSc3c(F)cccc32)c(C)n1 12980445 XZFOHQZIGDGVQP-INIZCTEOSA-N 391.537 4.240 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 13633129 DBLQLLVEBLFQHU-INIZCTEOSA-N 390.439 4.354 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 14898783 NLBSMINHKLJJIQ-UHFFFAOYSA-N 375.380 4.213 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)cc1 15838802 UEZRYKULEASQHW-UHFFFAOYSA-N 379.412 4.190 0 40 GIAB O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1ccc(C(F)(F)F)cc1 16838556 JKJZIIYBEOLVAS-UHFFFAOYSA-N 390.317 4.019 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 16967692 DXRIBGSQHFOUDF-GOSISDBHSA-N 379.460 4.241 0 40 GIAB COc1ccc(OCCOC(=O)Cc2csc(-c3cccs3)n2)cc1 17935725 PIALFLGDNPUNKW-UHFFFAOYSA-N 375.471 4.045 0 40 GIAB CC(C)(C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)n1cncn1 19080956 RRQSMHGYMVWFNK-UHFFFAOYSA-N 396.303 4.006 0 40 GIAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)C3CCCC3)CC2)on1 19122773 QBRZHNWBRCBHEL-UHFFFAOYSA-N 397.523 4.157 0 40 GIAB COc1cccc(CN(C)C(=O)NCCc2ccc(C(F)(F)F)cc2)c1OC 26520645 QGXZAUPVCPIKAG-UHFFFAOYSA-N 396.409 4.107 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1ccc(-n2cccn2)cc1C(F)(F)F 31967360 MQVOSUUZNBZLGH-UHFFFAOYSA-N 386.333 4.214 0 40 GIAB Cc1cc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)c(C)s1 32901797 QBBOLXSIZFXNEL-UHFFFAOYSA-N 399.560 4.027 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 33215876 KZLKJWQNWMCEJL-UHFFFAOYSA-N 386.473 4.171 0 40 GIAB CC(C)NC(=O)N1CCC[C@H](C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)C1 40131592 JSGCZDIXMBPBFB-FQEVSTJZSA-N 385.552 4.131 0 40 GIAB COCCN(CC(C)C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C 40133086 LEIODOACBWVTCH-UHFFFAOYSA-N 386.540 4.117 0 40 GIAB CC(C)Cc1nnc(NC(=O)Cn2ccc3ccc(Br)cc32)s1 40287650 NORNRFWFHCRTMC-UHFFFAOYSA-N 393.310 4.093 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2)c1ccc(Cl)s1 49030278 NXTHDLRPOWGJEM-ZDUSSCGKSA-N 390.892 4.431 0 40 GIAB O[C@@H](CSc1nnc2c(Cl)cc(Cl)cn12)c1ccc(F)cc1F 51205114 QJBMZRCRDKWZKZ-LBPRGKRZSA-N 376.215 4.140 0 40 GIAB Cc1ccc(CN(Cc2ccco2)C(=O)c2cnn(-c3ccccc3)n2)s1 58018555 DTOWEFCZTRBRKF-UHFFFAOYSA-N 378.457 4.073 0 40 GIAB CCSc1ccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)cn1 58108866 ZUCLOZNWAKCNJB-UHFFFAOYSA-N 375.457 4.156 0 40 GIAB O=C(Nc1cn[nH]c1)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 58157521 OICYEGHWRHVBOB-UHFFFAOYSA-N 376.247 4.346 0 40 GIAB COc1ccc([C@@H](NC(=O)c2ccc3c(c2)nc(C)n3C)c2ccccc2)cc1 58431871 HZAMJFVXICMDPE-QHCPKHFHSA-N 385.467 4.410 0 40 GIAB O=C(CCc1ccc(Cl)s1)NC1CCN(Cc2ccccc2F)CC1 65515517 VCKVKTRJRYPHBS-UHFFFAOYSA-N 380.916 4.254 0 40 GIAB Cc1nn(C)c2sc(C(=O)NC3(c4ccc(Br)cc4)CC3)cc12 65515867 SNAFPCNEYCFBLF-UHFFFAOYSA-N 390.306 4.125 0 40 GIAB Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(c2nc3ccccc3s2)CC1 71944772 GRJHIODYMYEYRV-UHFFFAOYSA-N 382.533 4.347 0 40 GIAB CCN(Cc1cccc(-c2ccncc2)c1)C(=O)c1cc(C)cc(OC)c1O 72304253 QYCMAIPXHZWRBH-UHFFFAOYSA-N 376.456 4.434 0 40 GIAB CC(=O)N(C)c1cccc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)c1 72352919 KXIQQYUAIGMHEK-UHFFFAOYSA-N 394.450 4.098 0 40 GIAB CC(=O)N1CCC(N2CCC[C@@H]2c2cccc(Cc3ccccc3Cl)n2)CC1 72358196 YHWKFEWQXXFKHX-HSZRJFAPSA-N 397.950 4.474 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)Cc2ccccc2)n1 72376885 IFQWRHLKCLCHMY-HXUWFJFHSA-N 390.462 4.161 0 40 GIAB CC(C)c1n[nH]c(-c2nn3c(-c4cccs4)nnc3s2)c1Br 72406243 AICHJQGXPCIWDU-UHFFFAOYSA-N 395.311 4.190 0 40 GIAB COc1ccc2c(ccn2CCNC(=O)CCc2ncc(-c3ccccc3)o2)c1 79479820 BNTWRRYOPIHATH-UHFFFAOYSA-N 389.455 4.054 0 40 GIAB CC1CCN(S(=O)(=O)c2nc(-c3ccccc3)oc2-c2ccccc2)CC1 82087219 KMSPBUAEQDUJQV-UHFFFAOYSA-N 382.485 4.429 0 40 GIAB CC[C@@H](C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1ccccc1 90504300 AQVWRTKUPZTINR-LJQANCHMSA-N 389.499 4.322 0 40 GIAB O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccnc1Cl 95369214 SGPYBPBFQJXJEO-UHFFFAOYSA-N 397.828 4.148 0 40 GIAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccccn3)CC2)c1 96183775 GAFDUJFMEARGGX-DEOSSOPVSA-N 385.511 4.246 0 40 GIAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3C[C@H]4CC=CC[C@H]4C3)C2=O)cc1 100226850 QPMCHOOYPAUDMX-XQBPLPMBSA-N 396.531 4.176 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101667862 ARFDWJCKQJJTHI-XBXGTLAGSA-N 392.908 4.393 0 40 GIAB Cc1ccc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)c(O)c1 107342689 FGAALCLYXWMCIP-UHFFFAOYSA-N 396.756 4.206 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219614818 PSXHAHYAUFUQGC-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(c3ccc(C)cc3)CC2)c1 219857987 DXFIAMFAACIKDG-UHFFFAOYSA-N 386.879 4.290 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558524 LIWUJEMITRJZCV-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB COc1cccc(-c2noc(CNC(=O)CCc3cccc4ccccc34)n2)c1 222679226 FVYPXJOTHFIBBR-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223128976 IBHSVGIJASRSMF-OALUTQOASA-N 398.522 4.317 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1 223328391 XXDGTLLAWZPAPQ-UHFFFAOYSA-N 381.278 4.332 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224252133 OYZXPSXSUMYGGI-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccco2)N1CCCNc1ccccc1 225033203 SWBUZKFUYRLNTK-VQTJNVASSA-N 378.501 4.149 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1cccc(Br)c1 225580656 MAOODCIUJXMZBY-MRXNPFEDSA-N 384.387 4.390 0 40 GIAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225589908 VGXPSCHHYXVIJR-GFCCVEGCSA-N 379.715 4.106 0 40 GIAB O=C(Nc1ccc(I)cc1)c1conc1-c1ccccc1 225871209 YTRSYSRAWLYTAN-UHFFFAOYSA-N 390.180 4.199 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 226716634 UEMLGOPOELWBOG-XUJVJEKNSA-N 382.386 4.151 0 40 GIAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1n[nH]c2c1CCCCCC2 257339442 ZBTFSLDQOGUPDU-UHFFFAOYSA-N 396.535 4.186 0 40 GIAB c1ccc(CNc2ccc3nc([C@H]4CCCN(Cc5cccnc5)C4)nn3c2)cc1 306133763 MVIYUYKPJDQMCT-NRFANRHFSA-N 398.514 4.116 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 408628021 PNGRBMLLRBXGHD-UHFFFAOYSA-N 389.908 4.432 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)c3ccc(Br)cc3)o2)cc1 408714159 KBXUOHLPBDPXPS-UHFFFAOYSA-N 386.249 4.080 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262825 JSAVZOKVIJVFMJ-OAHLLOKOSA-N 382.895 4.412 0 40 GIAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CC1CCCC1 585265734 QHKXWBMQGMQHNP-UHFFFAOYSA-N 379.504 4.367 0 40 GIAB Cc1ncc(CN(C)C[C@@H](O)COc2cc(C)c(Cl)cc2C(C)C)s1 613375110 CGFCLKUANVGRHU-OAHLLOKOSA-N 382.957 4.408 0 40 GIAB Cc1nn(C)cc1CCC(=O)N1CCCCCCCc2ccccc2OCCC1 643584777 SFRGTOBBAFACLC-UHFFFAOYSA-N 397.563 4.465 0 40 GIAB CN1CCc2cc(NC(=O)N[C@H]3CC=C(c4ccc(F)cc4)CC3)ccc2C1=O 667761458 UFRJBBLBZQTHHM-IBGZPJMESA-N 393.462 4.211 0 40 GIAB CC(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1 1554647432 SIKMKCQLFLYJFX-VQTJNVASSA-N 396.443 4.267 0 40 GIAB O[C@H](Cc1ccc2ccccc2c1)CN1CCC[C@@H](O)[C@@H]1CCc1ccccc1 1654845244 YUIHAAFSAALIMR-UODIDJSMSA-N 389.539 4.201 0 40 GIAB COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 752720 QGZSONMBPKYWKM-UHFFFAOYSA-N 388.514 4.029 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)cc1 780138 HXVSGEWPAXVWTR-QHCPKHFHSA-N 391.854 4.347 0 40 GIAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C 886946 ALSKRVXUMHQYIC-UHFFFAOYSA-N 395.532 4.258 0 40 GIAB COC(=O)c1cccc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)c1 898940 BLUUWYMYOWVYBA-UHFFFAOYSA-N 391.452 4.379 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CC[C@H](C)C2 974689 ZNVTXJCMCCLVLF-NSHDSACASA-N 387.457 4.000 0 40 GIAB O=C1[C@@H]2CSCN2c2ccc(C(F)(F)F)cc2N1Cc1cccc(F)c1 1384498 JOELMWWFAVZBNM-INIZCTEOSA-N 382.382 4.271 0 40 GIAB FC(F)(F)C1(C(F)(F)F)N=C(Cc2ccccc2)OC(N2CCCCC2)=N1 1458759 SFRBOKYTTBHDTI-UHFFFAOYSA-N 393.331 4.321 0 40 GIAB Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1 2335088 NLLLFQIWEYDTDC-UHFFFAOYSA-N 378.244 4.134 0 40 GIAB O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2F)CC1 2643964 HRIUQQGMDHEPDT-UHFFFAOYSA-N 383.492 4.107 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3174740 GTSHFFCSJFBXDX-GOSISDBHSA-N 381.863 4.102 0 40 GIAB COc1cc(NC(=O)CSc2ccc(Br)cc2)cc(OC)c1 3524625 WOPXRWDJZMULMZ-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1ccccc1)[C@@H]2NC(=O)c1ccccc1 3845966 RVXBNSBZNVTNRD-UECWXEIQSA-N 376.500 4.040 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)cc1 4341484 MBRMXVBQBRCLQM-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB Cc1ccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 4374748 KHJCQHAKSACOPJ-UHFFFAOYSA-N 396.903 4.392 0 40 GIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 4470536 SMURATFGGUWLNQ-CNOAHFENSA-N 391.832 4.198 0 40 GIAB COc1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1OC 4479417 FEDAOFVHWZEXDV-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB Cc1cccc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 4554805 QFKKWUMXKBSCNP-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB Cc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(F)cc3)c3ccccn23)cc1 4585248 ITHVTVAKCOROTM-UHFFFAOYSA-N 387.414 4.452 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C(C)C)cc1OC 4736104 WXTQECRPIBUATN-UHFFFAOYSA-N 387.461 4.111 0 40 GIAB CCCCNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 4867785 LVGAKCMLTCTVEP-UHFFFAOYSA-N 397.953 4.227 0 40 GIAB CC(=O)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1 4966681 MOMMEAGCYBMPGZ-UHFFFAOYSA-N 398.890 4.076 0 40 GIAB Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 5094346 NTNAYMXRBHHZSI-UHFFFAOYSA-N 376.422 4.214 0 40 GIAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2ccccc2c1=O 5204285 ZIQUXLRRYYBKGE-MRXNPFEDSA-N 376.243 4.293 0 40 GIAB Cc1cccc2c1[nH]c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 5520608 SVMDPGCDSLOEMI-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(c2ccccc2)CC1 5882751 DWASTRCBNAZNSO-UHFFFAOYSA-N 395.553 4.251 0 40 GIAB CSCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 6024983 HMZCYKLWEPKJMS-IBGZPJMESA-N 378.501 4.197 0 40 GIAB O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 6506001 YJZFAZRFBSBGAR-UHFFFAOYSA-N 393.350 4.022 0 40 GIAB Cc1ccc([C@@]23CCC(=O)N2[C@H](C(=O)Nc2cccc(C)c2C)CS3)cc1 6509925 NEMDAYCMPOSRRX-UGKGYDQZSA-N 380.513 4.141 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1nccs1 6605144 JTVFUVBAHPTCMN-UHFFFAOYSA-N 386.458 4.169 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Cc1ccccc1 7022626 LZUKWEIWBGZGSX-UHFFFAOYSA-N 394.858 4.047 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(-c2ccccc2)cc1 7064336 NZYDCMCEOIZSNN-UHFFFAOYSA-N 386.451 4.498 0 40 GIAB CCc1nnc(NC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)s1 7347294 PLOLMOAFNATCGJ-UHFFFAOYSA-N 397.529 4.429 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccc(C(C)C)cc3)n2)cc1 7759607 XUHRWMLPKFZDFO-UHFFFAOYSA-N 379.460 4.206 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1 7781000 XQQBBPXEMRAMQX-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)COc1ccccc1OCC 7814645 SKJVRUXCFOOGEX-UHFFFAOYSA-N 398.411 4.130 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2 7922839 YCWZNBFWPKQIBE-CQSZACIVSA-N 397.500 4.089 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)NCCc1ccc(Cl)cc1Cl 8749812 DDVXETQXTYWVOY-UHFFFAOYSA-N 380.271 4.106 0 40 GIAB CSc1ccccc1NC(=O)CN(C)[C@@H](C)c1nnc(-c2ccccc2)o1 8938226 ZEFPXOGJRDUOMR-AWEZNQCLSA-N 382.489 4.090 0 40 GIAB COc1ccc(CN(C)C(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 9063366 KVOUTKQCKVGPFZ-UHFFFAOYSA-N 386.923 4.219 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc1C 9225436 DJELKTWVRBHLGJ-UHFFFAOYSA-N 389.434 4.416 0 40 GIAB C[C@H]1Sc2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2NC1=O 10285381 MUTUGPDJTHBTGT-LLVKDONJSA-N 383.498 4.001 0 40 GIAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 11969069 NWWBQKLNWDEFIF-UHFFFAOYSA-N 390.439 4.183 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cc(C(C)(C)C)n[nH]3)[C@H]3CCCC[C@H]32)cc1 12087511 DROSQCJZRIFHBA-SEONNTABSA-N 381.520 4.418 0 40 GIAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)NCC1(c2ccccc2)CCCC1 12101384 BUXYBTPMVFOVJU-UHFFFAOYSA-N 398.557 4.297 0 40 GIAB COc1cccc2ccc(-c3nn4c(-c5cccc(F)c5F)nnc4s3)nc12 12391346 RJVZXNWYFMFBLG-UHFFFAOYSA-N 395.394 4.355 0 40 GIAB CC1(C)Cc2c(sc3ncn4nc(C(Cl)(Cl)Cl)nc4c23)CO1 12408850 IDOQFTCKGMSDJW-UHFFFAOYSA-N 377.684 4.017 0 40 GIAB O=C(Cc1cn2ccsc2n1)N1CCCC[C@H]1c1nc2ccccc2s1 12506838 YNPNODFCWBZYPC-HNNXBMFYSA-N 382.514 4.302 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cc1OC 12540550 JDHPKXPYOBUKLC-SFHVURJKSA-N 383.473 4.175 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cncn1-c1ccc(F)cc1 12548043 FJNGIWIOJNHWIT-UHFFFAOYSA-N 396.422 4.450 0 40 GIAB COc1ccc(CCNC(=O)N[C@H](C)c2cccc3ccccc23)cc1OC 12738688 HDGJQECQTIIDDJ-MRXNPFEDSA-N 378.472 4.460 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)cc2)cc1 12772055 KKVNRFSVKRZTOR-NQIIRXRSSA-N 382.485 4.180 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)Cc1nc2ccccc2s1 12773166 PEYLTTFYNHKFBE-UHFFFAOYSA-N 379.489 4.203 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12814261 CCYRMBGTECEDKC-SFHVURJKSA-N 389.455 4.141 0 40 GIAB CCNC(=S)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(C)cc1 13961098 BXKAVOOZSNMUMG-NRFANRHFSA-N 379.529 4.327 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1N1CCCC1 15609683 ISZMCPWARCDUJW-UHFFFAOYSA-N 380.423 4.047 0 40 GIAB CCc1ccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)cc1 15899823 KRLMZCLLEGEKDV-UHFFFAOYSA-N 391.294 4.014 0 40 GIAB Cc1cccnc1CN(Cc1ccccc1)C(=O)c1ccnc(N2CCCC2)c1 19237778 LCPKOTZVWCPQDF-UHFFFAOYSA-N 386.499 4.228 0 40 GIAB CC(=O)N1CCC[C@@H](c2cc(Oc3cccc(F)c3)nc(-c3cccnc3)n2)C1 19717408 XURVTVFSOXYOFK-QGZVFWFLSA-N 392.434 4.196 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1 19933013 NCERPXLQTNPILL-YVGNARHYSA-N 385.460 4.002 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20450852 OEZJTSIOSBPXQV-NRFANRHFSA-N 386.923 4.463 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 20613559 FVXZZZBEWIASKQ-MRXNPFEDSA-N 388.870 4.269 0 40 GIAB Cc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1 20721856 WQWIXRHEVZGQIY-OAQYLSRUSA-N 397.906 4.073 0 40 GIAB O=C(N[C@@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 22553873 XGAAUYOYQZTCED-OAHLLOKOSA-N 375.658 4.042 0 40 GIAB C[C@H](OC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1cccc(Cl)c1Cl 25786617 PXQXSEVKKIMLRJ-VIFPVBQESA-N 378.215 4.054 0 40 GIAB CC(C)=C[C@H]1[C@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)C1(C)C 25921135 LZEFDKPKQUCAEF-GHTZIAJQSA-N 397.515 4.118 0 40 GIAB Cc1nc(NC(=O)c2cc3nc(N(C)C)n(-c4ccccc4)c3s2)sc1C 30674453 CDNDVOUGARTQMG-UHFFFAOYSA-N 397.529 4.479 0 40 GIAB O=C(NCc1ccc2c(c1)OCCO2)N[C@@H](c1ccc(F)cc1)c1cccs1 32794847 SYTMUHSQMGRWDB-FQEVSTJZSA-N 398.459 4.247 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)Nc1ccccc1C 32902134 KEGDMVUSNSRVTP-UHFFFAOYSA-N 381.457 4.287 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(F)cc1)CCCC3 35079600 RDDFBAPIHCKOCC-GOSISDBHSA-N 381.451 4.076 0 40 GIAB COc1ccccc1OCC(=O)N(Cc1cccnc1)c1ccc(Cl)cc1 36396372 ALCMWAOAMYRCNI-UHFFFAOYSA-N 382.847 4.356 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)N[C@@H](C)c1ccc(F)c(F)c1 40069043 BYSUTXNGJCUHIW-HNNXBMFYSA-N 375.463 4.367 0 40 GIAB COC(=O)/C=C/c1ccc(OC(=O)c2nc(-c3cccs3)oc2C)c(OC)c1 40132597 PKRBGCXRHPRCSP-VQHVLOKHSA-N 399.424 4.126 0 40 GIAB c1ccc(Cn2ccnc2Cc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 40155839 JYROJRLYTGMFOK-UHFFFAOYSA-N 375.453 4.374 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC(F)(F)Cl)cc1 41105678 RJUHTZKUZCSMJJ-UHFFFAOYSA-N 398.214 4.317 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1C 47156178 OPVPCCQMOFWTSQ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cc(CNC(=O)c2sc(-c3ccccc3Cl)nc2C)ccc1O 51342854 NWBRZYUHZXGYGF-UHFFFAOYSA-N 388.876 4.416 0 40 GIAB O=C(Nc1cnn(C[C@H]2CCCO2)c1)Nc1ccccc1Cc1ccccc1 54355176 VIPONVXDCBKXTH-HXUWFJFHSA-N 376.460 4.297 0 40 GIAB C[C@H](NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1cccc2ccccc12 58149069 WADLDKNDXLMFOI-INIZCTEOSA-N 387.483 4.254 0 40 GIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC[C@H]1C(C)C 63814442 ZJRUOIRGPLLHCD-HNNXBMFYSA-N 381.398 4.160 0 40 GIAB Cc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1 65113387 LFXQFLBFUNLQDM-UHFFFAOYSA-N 398.466 4.147 0 40 GIAB COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1c[nH]cn1)C2 67689263 DMDFZPUPKURBNF-UHFFFAOYSA-N 386.455 4.028 0 40 GIAB Cc1cccc(CCNC(=O)CCNc2ncc(C(F)(F)F)cc2Cl)c1 79308992 NOFOGRXZTAIWKT-UHFFFAOYSA-N 385.817 4.223 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)C(O)=Nc2cccnc2O3)cc1OC 79488461 BHBKDIJQGCNOCO-UHFFFAOYSA-N 391.383 4.093 0 40 GIAB CCSC1(CNCC2=Cc3cc(Br)ccc3OC2)CCOCC1 95961086 ARMBKTZWMSSKOD-UHFFFAOYSA-N 398.366 4.117 0 40 GIAB CCn1nc(C)cc1C(=O)N1CCCc2c(NC(=O)OC(C)(C)C)cccc21 95976895 JIJPQLHCWHCROF-UHFFFAOYSA-N 384.480 4.151 0 40 GIAB CCOc1c(Cl)cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cc1OC 97987555 AOFMJGCEWBVAKM-CXUHLZMHSA-N 387.819 4.100 0 40 GIAB O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1Cl 100613017 PKXYMMDENMLSNR-UHFFFAOYSA-N 378.259 4.020 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2ccccc2F)C[C@H](c2ccccc2O)C1 102599438 UUWAJXAXECHIRE-FKIZINRSSA-N 376.391 4.188 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195529045 LSELYNHNNZHEKN-DVZHBHJUSA-N 377.485 4.297 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219326394 JVCUIJJXVZUJET-CQSZACIVSA-N 391.880 4.268 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 219519233 HILBJFXSBSRRMI-OXQOHEQNSA-N 383.488 4.498 0 40 GIAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCCc1ccccc1 222835351 ANAIMZYBMGNGBV-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 222957237 WRAZWVHLHBONDO-NHCUHLMSSA-N 391.544 4.099 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)s2)cc1 223327511 DPMWQFWEGFXISB-CQSZACIVSA-N 383.473 4.237 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 223405693 CABNQEUDPAFNIW-NRFANRHFSA-N 396.874 4.339 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCOc1ccc(F)cc1 223454880 PHJPEHLRWUIQLR-UHFFFAOYSA-N 398.297 4.017 0 40 GIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505226 ATMNTQKZVKBPQK-UXHICEINSA-N 377.517 4.032 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 223625337 KOTXPPKEPULCFO-KRWDZBQOSA-N 396.491 4.195 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccccc43)ccc2c1 223703851 DBRNYOJYQDCYAR-FQEVSTJZSA-N 397.496 4.429 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccco2)cc1 224134345 PWFFHEWJJLVKSN-HKWRFOASSA-N 394.496 4.169 0 40 GIAB Cc1cc(OCC(=O)NCc2cccc(CN3CCCC3)c2)cc(C)c1Cl 224618070 SKPLDVIJLLIKOZ-UHFFFAOYSA-N 386.923 4.248 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccc(C(F)(F)F)c1 225740197 VSYYLURLMJDUCC-UHFFFAOYSA-N 384.357 4.135 0 40 GIAB COc1cccc(NC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1 225764684 KFWIYTFUDHFUHW-UHFFFAOYSA-N 380.448 4.364 0 40 GIAB Cc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1C 225771905 HVLINTKLNMSPLO-UHFFFAOYSA-N 383.561 4.263 0 40 GIAB CO[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 253473038 RCTBGMRRWKZEDC-KRWDZBQOSA-N 399.390 4.118 0 40 GIAB O=C(c1n[nH]c2ccccc12)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257305325 SPLADMJZRNTBSC-LJQANCHMSA-N 390.418 4.258 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC1CCN(c2nc3cccnc3s2)CC1 390829194 XAHSHSFQRAOXBF-VMPITWQZSA-N 398.919 4.143 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1C 409409606 ITBCABYANYGAGW-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB Cc1cnn(-c2ccccc2)c1NC(=O)c1c(F)cc(Br)cc1F 531509536 OPCXIAKUJNDTGA-UHFFFAOYSA-N 392.203 4.474 0 40 GIAB Cc1ccc(CN2CCC3(CC2)OCC[C@@H]3CCOCc2cccnc2)s1 585104348 HPCMLYWTKXZLSF-FQEVSTJZSA-N 386.561 4.430 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@@H]1c1csc(Nc2ccccn2)n1 585292269 GLNDDZIOBJTROY-KBOKABMXSA-N 377.473 4.054 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CC[C@H]2CC[C@@H](C1)S2 628654837 QEVMOJDXDMVXIQ-MOPGFXCFSA-N 390.512 4.044 0 40 GIAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(C3CCOCC3)C[C@@H]1CCO2 1534646908 VVCBWBSZQPZNJX-OALUTQOASA-N 386.536 4.038 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4cccs4)o3)oc12 1775967593 XKFJMUVRRBFIEL-CYBMUJFWSA-N 383.425 4.226 0 40 GIAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@H]2CCCCN2Cc2cc[nH]n2)n1 2037905319 FZTCHHBPCZVWRM-MRXNPFEDSA-N 383.525 4.052 0 40 GIAB CC(C)n1nc(CN2CCCCC2)c2c1CN(C(=O)c1cccc(Cl)c1)C2 2055718103 MRFMPBXNDKTTKA-UHFFFAOYSA-N 386.927 4.259 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1CC 663929 AFGKIXWUNIUCQF-UHFFFAOYSA-N 380.517 4.182 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(C)c1 665634 PBNNSUFOMXPUAS-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCCCC4)c23)C1 781903 KWHQODFKSGEXLK-ZDUSSCGKSA-N 375.563 4.311 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3CCCc4ccccc43)s2)cs1 1035102 ADAUGOBEUBDKEG-UHFFFAOYSA-N 376.528 4.322 0 40 GIAB CCCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 1361252 BVASWNAQLCODOO-INIZCTEOSA-N 395.532 4.486 0 40 GIAB Cc1c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C 1469659 UQJBNWBTLQJPTG-QGZVFWFLSA-N 391.515 4.425 0 40 GIAB CCOC(=O)COc1ccc2c(=O)c(-c3cc4ccccc4o3)c(C)oc2c1 1516491 AAMQICXZMFUTBC-UHFFFAOYSA-N 378.380 4.457 0 40 GIAB biogenic COc1cc([C@@H]2C3=C(CCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 1591343 QWWAMRZKBGIWDX-OAQYLSRUSA-N 382.412 4.403 0 40 GIAB CC(=O)[C@]1(c2ccccc2)N(C(=O)c2ccccc2)[C@]1(C)C(=O)c1ccccc1 1624054 VLXVKEBXCMSSFW-YFHSQZFMSA-N 383.447 4.269 0 40 GIAB CN(C)CCNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N 2426722 CTHQZAIIGLFHGR-UHFFFAOYSA-N 396.878 4.419 0 40 GIAB O=C(OCCOc1ccc(Br)cc1)c1cnc(Cl)c(Cl)c1 2649733 UBBIYDPXSSEPMF-UHFFFAOYSA-N 391.048 4.387 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc(C(=O)Nc2ccc(F)cc2F)nc1 2745549 CJMIJKNWKFPEMX-UHFFFAOYSA-N 389.308 4.143 0 40 GIAB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccccc2)OC1=O 3207215 ADNXWGHOWGVAHC-PGMHBOJBSA-N 398.466 4.125 0 40 GIAB aggregator Cc1[nH]c2ccccc2c1C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 3266709 IXBXRIVXGPASRY-UHFFFAOYSA-N 385.349 4.032 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)NCCc2ccccc2)s1 3272645 UOSOYONRKZDUAL-UHFFFAOYSA-N 398.557 4.350 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 3411515 GUWGJNUBKOGMPY-KPZWWZAWSA-N 379.287 4.438 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)cc1 3481077 FYQCVMQFFFCUOU-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=c1[nH]c2ccc(NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)cc2[nH]1 3503658 QHYPBTGMBRAOIF-UHFFFAOYSA-N 386.786 4.337 0 40 GIAB CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)cc1 4731432 YXCCHZQDCLLBKZ-HXUWFJFHSA-N 377.444 4.287 0 40 GIAB C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)C1 4744669 WELJMNNURYMNON-HUUCEWRRSA-N 386.473 4.250 0 40 GIAB COC(=O)/C(=C\c1cc(OC(F)F)ccc1Cl)NC(=O)c1ccc(F)cc1 4863348 CXIUSLDKTLZSFC-OQLLNIDSSA-N 399.752 4.024 0 40 GIAB C[C@@H](OC(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(Br)cc1 5111962 NCYXZTKIBGQWFE-SNVBAGLBSA-N 382.641 4.287 0 40 GIAB O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1cc(Cl)ccc1Cl 5154071 FPOUDXNTSHKFOE-UHFFFAOYSA-N 375.255 4.471 0 40 GIAB COc1cccc(COC(=O)CCCCC(=O)OCc2cccc(OC)c2)c1 5504949 ZKICDTMMFFVLIL-UHFFFAOYSA-N 386.444 4.051 0 40 GIAB O=C(NC(=S)NCc1cccnc1)c1sc2cc(Cl)ccc2c1Cl 6548196 OUTUAFZIWCRESF-UHFFFAOYSA-N 396.324 4.408 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 6549243 FHOLPCZBAYULIM-GYCJOSAFSA-N 390.483 4.166 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCc2ccccc2C1 6785921 QKCHDFNFQBVQOV-UHFFFAOYSA-N 385.876 4.067 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc3c(F)cccc3s2)c1 6851892 XMNSEEUZNYKFLM-UHFFFAOYSA-N 383.853 4.350 0 40 GIAB COc1ccc(CCNC(=O)c2cccc(OCc3ccccc3)c2)cc1OC 7668514 IDHVCVJQEOMTRP-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB Cc1sc2nc([C@H](C)Sc3nc(-c4cccs4)n[nH]3)[nH]c(=O)c2c1C 8012223 FHTDAZJTJSDODI-VIFPVBQESA-N 389.531 4.301 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)on1 8428028 NXDFTZVWXDTJOM-UHFFFAOYSA-N 397.504 4.161 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccnn1C1CCCC1 9126676 JZTKAIFGFPSMJP-UHFFFAOYSA-N 377.370 4.005 0 40 GIAB COc1ccc(N2C[C@@H](c3nc(-c4ccc(C)cc4)no3)CC2=O)cc1Cl 9318452 IOFSUCWBSXNHJT-AWEZNQCLSA-N 383.835 4.228 0 40 GIAB COc1ccc([C@@H]2CCCCCN2Cc2cc(=O)n3c(C)cccc3n2)cc1 9592098 NAWPFERGNFXXQK-NRFANRHFSA-N 377.488 4.129 0 40 GIAB COc1cc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc(Cl)c1OC 9913242 RDOFTJIICPLIKT-ZDUSSCGKSA-N 385.851 4.034 0 40 GIAB Cc1nc(-c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)o2)cs1 10218451 OQBJKRMIGUPXIM-UHFFFAOYSA-N 384.482 4.343 0 40 GIAB O=C(OCc1nc2ccccc2s1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11059193 TZKNQGSCCBICQB-HNNXBMFYSA-N 398.459 4.031 0 40 GIAB Cc1nc2cc(NC(=O)Cc3csc(COc4ccc(F)cc4)n3)ccc2o1 11370362 KGLZFKHPCQGPLJ-UHFFFAOYSA-N 397.431 4.492 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11418059 LOYJGQFQTLZCNX-LBPRGKRZSA-N 376.815 4.012 0 40 GIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cccc2ccccc12 11557779 TWEALVOADRLPTQ-UHFFFAOYSA-N 399.376 4.094 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCC(=O)c1ccc2ccccc2c1 11698656 OAXCXZJUJGVOGK-UHFFFAOYSA-N 390.439 4.408 0 40 GIAB C[C@H](OC(=O)c1occc1COc1ccccc1)C(=O)Nc1ccc(F)cc1 12189535 QAZZUGMYCHHNAA-AWEZNQCLSA-N 383.375 4.182 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cs1 12254268 CTFZZCAKDVUVPY-GOSISDBHSA-N 378.501 4.352 0 40 GIAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1 12390707 BVXWZDUKMJOOFX-FQEVSTJZSA-N 375.428 4.314 0 40 GIAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(C(=O)c2cccs2)C1 12931003 WMLBWXYJOVMKBT-LBPRGKRZSA-N 393.306 4.002 0 40 GIAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccc(F)cc1 14069154 PJQVNDPDBKWZTA-HNNXBMFYSA-N 383.492 4.454 0 40 GIAB O=C1CC[C@@]2(C(=O)Nc3nc(-c4cccs4)cs3)Sc3ccccc3N12 14700772 NLPHRPQFXLMATE-SFHVURJKSA-N 399.522 4.439 0 40 GIAB CCOc1cc(C=O)ccc1OCCCSc1nnc(Cc2ccccc2)o1 15422798 HKMALIGYLNUDAZ-UHFFFAOYSA-N 398.484 4.433 0 40 GIAB COc1c(C)cccc1C(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1C 19235844 GJYXFZRTWWYIAG-HXUWFJFHSA-N 390.487 4.465 0 40 GIAB Cc1ccccc1CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)C1CC1 19237238 QHAKHRRRWLVVLG-WXFUMESZSA-N 392.518 4.361 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccc(F)cc4F)c(=O)n23)cc1 20768102 AKYGKLXOLAYRKZ-UHFFFAOYSA-N 397.406 4.262 0 40 GIAB CSc1ccccc1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 22198052 UIBNOKBWFSNPLI-UHFFFAOYSA-N 389.952 4.213 0 40 GIAB CCCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256831 KWUMAMFCFVYRGZ-UHFFFAOYSA-N 399.516 4.461 0 40 GIAB CC(=O)c1cc(CCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)oc1C 22284293 SMJQTOXGEUQICB-UHFFFAOYSA-N 388.851 4.142 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cnc2onc(C(C)C)c2c1 22871976 LZJJMLOSYDIJOZ-UHFFFAOYSA-N 383.448 4.026 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(F)ccc2OC)cc1 23578611 KXHJJSIEMMZYFY-CYBMUJFWSA-N 387.407 4.001 0 40 GIAB COc1ccc([C@@H](C)NC[C@@H](O)COc2ccc(Cl)cc2Cl)cc1F 24102439 UIQJNNWYSSZNKL-BXUZGUMPSA-N 388.266 4.232 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)C2(c3ccccc3)CCOCC2)cc1OCC 25869185 XXLPHUGMAWXWKB-GOSISDBHSA-N 397.515 4.410 0 40 GIAB O=C(NCc1ccccc1C(F)(F)F)c1ccc(Cn2cc(Cl)cn2)o1 27982166 PDFVZJVEKDNGDU-UHFFFAOYSA-N 383.757 4.127 0 40 GIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cccc(C)n2)CC1 29794279 RCGDHGSVTPYPPQ-FQEVSTJZSA-N 398.478 4.118 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)C1(c2ccc3c(c2)OCCO3)CCCC1 30112769 RTFDLLMAUQSBIP-UHFFFAOYSA-N 395.455 4.070 0 40 GIAB CC(=O)N1CCC(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1 31182565 UYGQMEDNXSSZTQ-UHFFFAOYSA-N 397.422 4.026 0 40 GIAB Cc1nc(NC(=O)c2sc3cc(F)ccc3c2Cl)sc1C(=O)N(C)C 32501856 NTBJWRZXQVRSHT-UHFFFAOYSA-N 397.884 4.413 0 40 GIAB CN(C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)[C@H]1CCc2ccccc21 32908502 OQVLWWHWSBIJIR-WMZOPIPTSA-N 386.904 4.289 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)CCCc2nnc(-c3ccccc3)o2)cc1 33228178 NUDIPCQIPLEVQG-UHFFFAOYSA-N 392.459 4.293 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2F)C3)cc1 35289830 XMHFJSZNDGBRAG-YQQQUEKLSA-N 382.479 4.150 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCCCN2CCO[C@H](c3ccccc3)C2)cc1 36700041 LCNXDWHATHBKQB-QHCPKHFHSA-N 396.531 4.057 0 40 GIAB O=C(NCCn1cnc2ccccc21)c1ccc(C2SCCCS2)cc1 39564081 IROOZMJEOJBBFZ-UHFFFAOYSA-N 383.542 4.335 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)N[C@@H](c1ccccc1)c1ccccn1 40141284 YWOCCXLFGMIRKU-FQEVSTJZSA-N 386.373 4.385 0 40 GIAB CSc1ccc(CN(C)C(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)cc1 40159563 UHSBFWSZCBHNNO-LJQANCHMSA-N 385.533 4.213 0 40 GIAB CCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2cc(C)sc2n1 41090727 PKADTORODJQPRY-INIZCTEOSA-N 380.473 4.151 0 40 GIAB O=C(Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)N1CCOCC1 41127676 OJLLJZYXYGJRLD-UHFFFAOYSA-N 391.254 4.203 0 40 GIAB O=C(COc1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccccc2[nH]1 46178497 UAFGDLDWRCFFLE-INIZCTEOSA-N 389.377 4.324 0 40 GIAB C[C@H]1CN(c2ccc(C(=O)N(C)Cc3csc4ccccc34)cn2)C[C@@H](C)O1 47183019 OSKZYVQPEKMSBN-IYBDPMFKSA-N 395.528 4.182 0 40 GIAB CCC[C@H](c1nnnn1C(C)(C)CC)N1CCN(c2cccc(C)c2C)CC1 57669858 UCLZCQOWSPCVTH-HXUWFJFHSA-N 384.572 4.098 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2F)C[C@H](C)O1 58406745 VSLVCIGXAPNLJQ-IRXDYDNUSA-N 382.479 4.500 0 40 GIAB O=C(OCc1nc2cc(Cl)ccc2n1Cc1ccccc1)C1(O)CCCC1 61248754 KLHMYEFVGLUYPV-UHFFFAOYSA-N 384.863 4.086 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc3nc(C)sc3c1)CC2 65565176 LIYWJQNNMGXAFV-UHFFFAOYSA-N 383.473 4.212 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3ccccc3OCC(C)C)[C@H](C)C2)n1 72313599 NOJYSRUFRSBKDT-GOSISDBHSA-N 382.508 4.167 0 40 GIAB O[C@@H](c1cccnc1)c1ccccc1N1CCN(Cc2cccc(Cl)c2)CC1 72340656 IZQYGHWCGGMLHZ-QHCPKHFHSA-N 393.918 4.139 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Br)cc1F 80345645 ZVDSXYZLSOETNJ-UHFFFAOYSA-N 389.224 4.482 0 40 GIAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C 85412410 IFUMZVPTXBYGHQ-KRWDZBQOSA-N 375.494 4.439 0 40 GIAB CCOC(=O)c1c(NC(=O)C(C)C)sc2c1-c1cc(OC)c(OC)cc1C2 95478951 GCTFOJHZWDBAAG-UHFFFAOYSA-N 389.473 4.108 0 40 GIAB Cc1noc(C2CC2)c1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 96012112 JJWLOTFEDPIIAS-OAHLLOKOSA-N 387.867 4.005 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2C(=O)C[C@H]3CC[C@H]2N3C)cc1 100215720 OASNXWZZXKDNBU-QUFILJBYSA-N 377.484 4.104 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1cccc(Cl)c1 219293774 KETDBYSDVYJECX-LBPRGKRZSA-N 391.880 4.268 0 40 GIAB CCc1cccc(C)c1NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1 222568423 APVAXYGCZYKQNE-UHFFFAOYSA-N 386.517 4.048 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 223049140 VKYASIMXSPCVRD-UXHICEINSA-N 386.565 4.090 0 40 GIAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 224113720 AQAYFKLXIADSQP-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCc1ccc(OCC(=O)NCCc2ccc(Cl)cc2)c(Br)c1 224247133 JZFACLWCDZHMQO-UHFFFAOYSA-N 396.712 4.403 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 224961919 LNSUSPINFXBSHA-INIZCTEOSA-N 380.488 4.110 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCc2ccccc2OC)c1 225551016 OAEKTTANQYSULG-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 225596149 RIGYQZYGTOVKFZ-MZIIGSDXSA-N 384.564 4.178 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCCCCC1 225659616 LJJKQZRYSWYAGJ-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)CC(C)(C)c2ccccc2)c(C)c1C 225787287 ZYLVOWWEPQNGLY-OAHLLOKOSA-N 375.534 4.347 0 40 GIAB CC(C)OCCCNC(=O)CCc1nc(-c2ccc(-c3ccccc3)cc2)no1 225833158 WIZUWBMBCSOEKG-UHFFFAOYSA-N 393.487 4.268 0 40 GIAB Cc1cc(N)c(NC(=O)c2ccc(I)cc2)cc1Cl 226347034 NYQLOVLMUHSQRA-UHFFFAOYSA-N 386.620 4.088 0 40 GIAB CC1CCC(NC(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 247970642 ABOIDIMBSMYEAJ-JBCKJWCUSA-N 387.907 4.395 0 40 GIAB Cc1c(Br)cccc1NC(=O)c1cccnc1O[C@H]1CCSC1 252549646 RMOJNEDFXWZCLD-LBPRGKRZSA-N 393.306 4.289 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 260888469 OQKDRKOLBZTRCN-SFHVURJKSA-N 380.532 4.344 0 40 GIAB COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(OC)cc1Cl 408621196 KJRBJFFQUMEGKD-UHFFFAOYSA-N 393.720 4.175 0 40 GIAB O=C(C1CCC(OC[C@H]2CCCO2)CC1)N1CCC(c2ccccc2F)CC1 550923773 ZHDANNDSLSNDTQ-SOAGJPPSSA-N 389.511 4.286 0 40 GIAB CC(C)c1ccc(-c2nc(-c3nc(CS(=O)(=O)C4CC4)no3)cs2)cc1 582764662 XXRKFJAIZGZBEU-UHFFFAOYSA-N 389.502 4.061 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2cccc(F)c2)C3)c1 585099760 PGRCUJJPDWKBDL-UHFFFAOYSA-N 394.490 4.097 0 40 GIAB CN(Cc1ccccc1)[C@@H]1CC[C@@H](N(Cc2ccccc2)CC(F)(F)F)[C@@H]1O 585261345 XVVBPAKRDLVZCR-NJDAHSKKSA-N 392.465 4.075 0 40 GIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(Cc4ccc(C(=O)O)cc4)[C@H]3C[C@H]21 585262343 QEDKHBLWNYTBFC-KIZRIRGWSA-N 393.483 4.277 0 40 GIAB Cc1ccccc1[C@H]1CN(CC[S@](=O)c2cc(Cl)ccc2Cl)CCO1 610217881 VXVDQUCGDYEMGH-CJAUYULYSA-N 398.355 4.483 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)s1 704022 NAXZABBFGXMLGM-JOCHJYFZSA-N 392.480 4.153 0 40 GIAB CN(Cc1ccccc1)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1 704073 JETFBTRMHGDPNA-UHFFFAOYSA-N 394.452 4.404 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 1018983 CXSAMZDGIWUQRO-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(C)=O 1084813 WLBREEORQFTFLY-SXGWCWSVSA-N 385.803 4.009 0 40 GIAB CC(=O)Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1-2 1609897 HQGPTBFVPXDWMI-UHFFFAOYSA-N 395.050 4.381 0 40 GIAB COc1cccc2[nH]c3c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)ncnc3c12 2231832 VQQZDCDUTDOUNW-INIZCTEOSA-N 387.487 4.143 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 2407852 IWDMZSRUOYVBSL-UHFFFAOYSA-N 399.402 4.499 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)N2C(=O)CCSC2=N1 2484760 KVTIQCRRMZUTPS-QGZVFWFLSA-N 392.908 4.189 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 2735181 BJMXUPJURUHBRG-UHFFFAOYSA-N 389.864 4.422 0 40 GIAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 3269074 IJJRRAWEGXZRQT-JTQLQIEISA-N 398.242 4.195 0 40 GIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccccc1OC(F)F 3283738 BIJJGEFWRGKYBR-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB Cc1sc2nc(CN3CCCC3)nc(Sc3nnc4ccccn34)c2c1C 3347629 AYCISOOVAFQVHW-UHFFFAOYSA-N 396.545 4.098 0 40 GIAB Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 3452467 LAOMQVKAIUNUJK-KCJUWKMLSA-N 385.247 4.021 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 4081741 YOWKGUXERKPEFS-VQPPSCEASA-N 394.540 4.173 0 40 GIAB biogenic CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 4314606 XEFQRGKUCOMYSC-FOWBGHGSSA-N 388.548 4.399 0 40 GIAB biogenic,in-vitro CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)N1CCC[C@@H](C)C1 4857768 OEKVIEKVEVQNDV-CQSZACIVSA-N 388.533 4.165 0 40 GIAB Cc1cc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)ccc1Br 5295416 JLKUUWBIPOVPAO-NSHDSACASA-N 395.684 4.168 0 40 GIAB COc1ccc(C(=O)CSc2nnc(NCc3ccccc3)s2)cc1F 5427753 CGVOASHLXULTDD-UHFFFAOYSA-N 389.477 4.273 0 40 GIAB O=c1c2cnn(-c3ccccc3)c2ncn1CCSc1ccc(Cl)cc1 5469508 DDUJMIMNXBUAEZ-UHFFFAOYSA-N 382.876 4.028 0 40 GIAB CCCCCCn1c(O)c(C(=O)Nc2ccc(C)cn2)c(=O)c2ccccc21 5694836 JTVXRSKXYZDNRV-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1OC 6670110 UGKPGPMEOVXHCI-UHFFFAOYSA-N 397.362 4.200 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ncc(Cl)cc1Cl 6835577 JIVBFCOMEGCGRU-SNAWJCMRSA-N 385.634 4.237 0 40 GIAB NC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CCC2 6861789 GMODQMUPNUTKSA-FNORWQNLSA-N 381.284 4.294 0 40 GIAB Cc1cc2nc(CSc3ccccc3NC(=O)c3cccs3)cc(=O)n2o1 7007224 LTSBWQMJIMHUNB-UHFFFAOYSA-N 397.481 4.202 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(C(F)(F)F)c1)CC3 7156585 AOVFIEZSBDAPCF-XYOKQWHBSA-N 386.329 4.058 0 40 GIAB CN(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccc(C(C)(C)C)cc1 7360209 IZGHHFFBJGKDCD-UHFFFAOYSA-N 393.531 4.181 0 40 GIAB COc1cc(C)ccc1OCC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 7778939 WGLFXWHTEVXJFM-LRYXAPPNSA-N 386.488 4.100 0 40 GIAB Fc1ccc(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 8148095 MBBKPDLLVPEVBB-UHFFFAOYSA-N 385.446 4.158 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(CO)c1 8166710 HOJNAECZANQCQN-VAWYXSNFSA-N 396.450 4.079 0 40 GIAB C[C@@H]1c2ccsc2CCN1C(=O)Cn1c(-c2cscn2)nc2ccccc21 8745456 AVSGPXADIGJMKX-CYBMUJFWSA-N 394.525 4.367 0 40 GIAB Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NCCCc1ccccc1 8770602 JMMKQPVYEOINOG-UHFFFAOYSA-N 394.500 4.458 0 40 GIAB Cn1ccnc1[C@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1 9637870 BPHJJVPQQKZIEW-XMMPIXPASA-N 397.478 4.372 0 40 GIAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(CC)CC2)cc1 10213837 USDMCMGBVUVQNF-JOCHJYFZSA-N 391.515 4.441 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1cccc3ccc(C)nc13)O[C@@H](C)C2 10900767 XHKVQPCOXYKMDB-HNNXBMFYSA-N 392.455 4.283 0 40 GIAB COc1ccc([C@@H]2CN(Cc3cc(C)c(OC)cc3C)C[C@H]2c2cc[nH]n2)cc1 12128624 DHYDUVXVJBKEMG-FCHUYYIVSA-N 391.515 4.427 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)[C@@H]4C[C@H]4C)CC3)cc2N1 12182629 GXOFLLAXKXJUKC-JJAZEVLHSA-N 398.473 4.189 0 40 GIAB Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)on1 12422311 QGTKHVIQMCMEPY-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB Cc1cccnc1NC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 12536016 WFLOBXLKCAKMKW-FYWRMAATSA-N 393.468 4.055 0 40 GIAB CCOC(=O)[C@H]1CCCN([C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)C1 12599695 YBFSBXNITICVDK-RBBKRZOGSA-N 394.515 4.258 0 40 GIAB C[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)cc1F 12601749 YUUGIVDCGKQJFC-LBPRGKRZSA-N 398.438 4.315 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccccc1C(C)=O)O[C@H](C)C2 12766234 PFBABSFEVZZDGN-ZIAGYGMSSA-N 382.460 4.050 0 40 GIAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(C(=O)NC2CC2)cc1 12805816 ORWPVOCSRVNIJJ-UHFFFAOYSA-N 376.481 4.463 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1ncc(Cc2ccccc2)s1 12934440 DTXMLWYGTRZTJF-UHFFFAOYSA-N 395.509 4.499 0 40 GIAB C[C@@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1Br 12937268 NCIDFMCVTASNCO-GFCCVEGCSA-N 387.277 4.289 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)/C=C/c2cccc3cccnc23)C1 13003224 MCMSEQXRGWNYEL-FBRRREGBSA-N 385.467 4.125 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2F)cc1 13769709 PZJAICDTVUSXJY-UNWVZKJWSA-N 383.463 4.343 0 40 GIAB C[C@@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)c(Cl)c1 14061003 UYPGOVWGSJEYBM-SNVBAGLBSA-N 396.299 4.032 0 40 GIAB O=C(/C=C/c1cccc(Br)c1)Nc1ccccc1N1CCCC1=O 15614815 VMEYMKUXBHGEKS-ZHACJKMWSA-N 385.261 4.228 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)sc2c1 16654795 HWGRGHAHKKUFPW-UHFFFAOYSA-N 399.501 4.032 0 40 GIAB C[C@@H](NCc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1Br 16685048 YDHNJOBJYAHHJV-SNVBAGLBSA-N 392.684 4.190 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCCc1ccccc1 16848975 ZBEASPIEGWAFLZ-UHFFFAOYSA-N 394.500 4.079 0 40 GIAB C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1 18158797 ONYRATISGUZHDZ-SFHVURJKSA-N 382.467 4.354 0 40 GIAB C[C@H](CN1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1)c1ccccc1 19456121 YOYHAPGVXPXPND-NRSFXHEJSA-N 393.457 4.081 0 40 GIAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)c1 19565136 YEQKYNOMSZGOKG-SFHVURJKSA-N 397.519 4.125 0 40 GIAB O=C(NC1=N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1)c1ccc(Cl)cc1 19859324 GWYKAQDZQDOMKR-MSOLQXFVSA-N 396.878 4.285 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1 20143907 MHTNGGDKKZQHJW-UHFFFAOYSA-N 381.428 4.027 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20461700 LVWDELXTKUJGIT-QGZVFWFLSA-N 386.923 4.327 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1 21673124 ZNLOYAGGUZYFGL-QHCPKHFHSA-N 391.515 4.249 0 40 GIAB O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 21821523 BWLZDTNCLBAENM-UHFFFAOYSA-N 383.313 4.203 0 40 GIAB CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(Cl)ccc21 22234842 JHHZUPGIOIOGQL-UHFFFAOYSA-N 375.255 4.258 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2ccccc2Br)cc1OC 23572287 KVKJXSZCNCYUES-UHFFFAOYSA-N 378.266 4.129 0 40 GIAB O=C1C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)c2ccc(F)cc21 23935191 OHMYAKQZIKPACY-HXUWFJFHSA-N 392.455 4.022 0 40 GIAB O=C(N[C@@H](Nc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1Cl 25325800 QFWLABVFXFTMLZ-CYBMUJFWSA-N 379.074 4.273 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(C2SCCS2)cc1)c1ccsc1 25329713 RFILKUNSEPFBCE-INIZCTEOSA-N 378.588 4.259 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(CSc2ccc(F)cc2)s1 26008135 ORYLQLKJKALCBN-UHFFFAOYSA-N 377.441 4.039 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2noc3ccccc23)cs1 26884589 GGHNWAOARLQZAK-UHFFFAOYSA-N 375.453 4.392 0 40 GIAB CC(C)c1ccc(OCCCC(=O)Nc2nnc([C@H]3CCCO3)s2)cc1 28232753 QMIUETWUHPGQHC-MRXNPFEDSA-N 375.494 4.311 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)COC(=O)CCCOc2ccccc2)cc1 32668308 DELCELHCJRBHEZ-UHFFFAOYSA-N 383.444 4.010 0 40 GIAB Cc1cc(C)n2nc(SCc3c(C)nn(-c4ccccc4)c3Cl)nc2n1 32745142 DJCVVVXPWHBVSX-UHFFFAOYSA-N 384.896 4.181 0 40 GIAB CC(=O)N[C@@H](C)CCc1ccc(C(=O)CSc2ncnc3ccsc23)cc1 32778370 ZRRXIPJJMQWVDZ-ZDUSSCGKSA-N 399.541 4.124 0 40 GIAB COC(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc(-c2csc(C)n2)cc1 32816509 VCTYIUCWPUTXGH-UHFFFAOYSA-N 392.480 4.037 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(-c3ccccc3F)s2)c1 32818145 RJHQVSOXNUYUKH-UHFFFAOYSA-N 390.461 4.178 0 40 GIAB Cc1ccc(C[C@H](CC(=O)Nc2ccc(C)cc2Br)C(=O)O)cc1 35141823 LJERGODJUTWPNV-OAHLLOKOSA-N 390.277 4.338 0 40 GIAB Cc1cnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)s1 36354542 JKTWWWREYGEOJO-MSOLQXFVSA-N 377.469 4.001 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3cccc(F)c3)c3c(C)nn(C)c3n2)c1 36616852 IAAVWMAIXWUUTG-UHFFFAOYSA-N 390.418 4.344 0 40 GIAB Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 36620691 SPWXXOSTUOEJMC-QGZVFWFLSA-N 380.307 4.283 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073351 WKXFFHMDUNUXRX-INIZCTEOSA-N 393.270 4.245 0 40 GIAB COC(=O)C(C)(C)NC(=O)c1ccc(-c2ccccc2OC(F)(F)F)cc1F 40133195 FGRQSMJBWXNHDY-UHFFFAOYSA-N 399.340 4.073 0 40 GIAB FC(F)(F)c1cccc(NC(=S)NCc2nc(-c3ccccc3)no2)c1 44103782 VDZBGWKBMMURRO-UHFFFAOYSA-N 378.379 4.242 0 40 GIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCC(F)(F)F)[C@@H]2c2cccs2)cc1 44197097 YESUDAZHYALQSA-WMLDXEAASA-N 396.434 4.219 0 40 GIAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccco1 45890627 CLTJPNGDAUPOKE-UHFFFAOYSA-N 388.059 4.256 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1 48908938 LNOGKDOCYSWBSZ-LBPRGKRZSA-N 379.287 4.452 0 40 GIAB C[C@H](NC(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2o1 57688433 SPLXEYVSOONRGK-INIZCTEOSA-N 397.906 4.086 0 40 GIAB COCCOc1ccc(NC(=O)N[C@@H](c2ccccc2)c2cccs2)cn1 58406718 BFXFSIPAKZTVBN-IBGZPJMESA-N 383.473 4.079 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2cccc(C(F)(F)F)c2)no1 58537053 YUNZQQXRMSCVQF-UHFFFAOYSA-N 378.306 4.156 0 40 GIAB CCN(C[C@@H]1CCOC1)C(=O)Nc1ccc(Sc2nc(C)cs2)cc1 66403056 CAGFIVSJTLSBRL-AWEZNQCLSA-N 377.535 4.493 0 40 GIAB CCOC(=O)[C@@H](NC(=O)CCc1ncc(-c2ccccc2Cl)o1)[C@H](C)CC 72303264 RUIFUNBQQSLTJB-YJYMSZOUSA-N 392.883 4.022 0 40 GIAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)Cc3ccncc3)C2)n1 72349427 GUEKRKPERXQIGM-IBGZPJMESA-N 387.483 4.101 0 40 GIAB COCCn1ccc2c(C(=O)NCCc3nc(C(C)(C)C)cs3)cccc21 79474980 POXUYJNMVDUFOM-UHFFFAOYSA-N 385.533 4.014 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1C(=O)c1ccncc1 84343520 QLIPGSYXWWHBNF-MRXNPFEDSA-N 378.259 4.022 0 40 GIAB Cc1csc(SCC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1 90608147 CISJMZBZMNCVGE-UHFFFAOYSA-N 379.526 4.305 0 40 GIAB CCCc1nc(-n2cccc2)sc1C(=O)N1CCO[C@H](c2ccccc2)C1 95473266 JMATUGTZSKJURX-SFHVURJKSA-N 381.501 4.100 0 40 GIAB CC(C)n1cnc2c1[C@@H](C(=O)Nc1cccc(F)c1)N(Cc1ccccc1)CC2 96037487 JCNCCLPTPMYINE-QFIPXVFZSA-N 392.478 4.341 0 40 GIAB CCc1ccc(NC(=S)N2[C@H]3CCC[C@H]2CC(NC(=O)C(C)(C)C)C3)cc1 100426940 XWUUXNSSNVGYEJ-OALUTQOASA-N 387.593 4.494 0 40 GIAB Cc1ccnc(SCc2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)n1 101510690 ZOFLJSNODXQZHY-UHFFFAOYSA-N 397.891 4.042 0 40 GIAB COc1cc(CNC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)ccc1OCCC(C)C 102792153 OWVCTJPVEXGVSQ-QZTJIDSGSA-N 387.520 4.132 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 218975180 RPYMQBSZHASGOB-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1C 219312001 AVXWPZCERSCCQQ-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(C)C)S(C)(=O)=O 222555566 CEMHYDOWPMSKKP-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Oc1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 222700807 OKWICJRBOVDNHA-JKSUJKDBSA-N 377.440 4.256 0 40 GIAB Cc1nc(N(C)C)nc(C)c1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 224298376 CPRIWSXDFKLTFO-UHFFFAOYSA-N 387.793 4.476 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)c(OC)c1 224794279 AGQXHOYTMRJDOV-OALUTQOASA-N 397.525 4.337 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225077799 IRTVHRIVESJOHL-LEWJYISDSA-N 394.559 4.486 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCSCc2ccccc2)c1 225291525 RJNRPWXVTFMVPN-UHFFFAOYSA-N 385.558 4.033 0 40 GIAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225738425 HZEDPYWWLXQQDQ-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OCC 225807985 WLSKODHMQZUMEE-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)COc1cccc(C(F)(F)F)c1 225814199 VTDUSODTQYLQDK-SFHVURJKSA-N 379.378 4.287 0 40 GIAB Cc1ccccc1-c1noc(CNC(=S)Nc2ccc(OC(C)C)cc2)n1 225829264 QVDQPELCJRDDTG-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCC[C@@H](C)C1 225853306 MDQSKKBKEZNXDQ-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB O=C(N1CCC[C@@H]1CCc1ccncc1)C1(Cc2ccccc2F)CCOCC1 257290831 QEMQRPJOSFGOCF-OAQYLSRUSA-N 396.506 4.184 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)n1 257298227 RKSVDSXCTQZMFU-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB Cc1cc(S(=O)(=O)N[C@@H](C)c2ccccc2)ccc1NC(=O)c1ccccc1 408613235 ZWEBJQFYTQPWTL-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB O=C1NC(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)N1 409054480 GLXLYQRTUCMVSS-WOJGMQOQSA-N 378.815 4.253 0 40 GIAB CCOC(=O)COc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1 409097665 NSLQDWRQTCNMNO-SXGWCWSVSA-N 391.345 4.140 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 409102107 XXXFRUBZRISTPZ-SFHVURJKSA-N 396.796 4.404 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3cnc4ccccc4c3)no2)c1)[C@H]1CCCO1 547110872 ZTAXOPFYRVCFTO-LJQANCHMSA-N 386.411 4.069 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC[C@@H](Oc2ccncc2Cl)C1 575604963 DMYLQMNHJFIGKH-LLVKDONJSA-N 385.773 4.439 0 40 GIAB CC1(C)CN(C(=O)NCCc2cccc3[nH]ccc23)[C@@H]1c1nccn1CC1CC1 585098451 TZNWGTYBUXCYLG-HXUWFJFHSA-N 391.519 4.110 0 40 GIAB O=C(c1ccnc2ccnn12)N1c2ccc(Br)cc2[C@@H]2CCCC[C@@H]21 585123717 QQCFOCFRDAXLIC-ZFWWWQNUSA-N 397.276 4.178 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)CC1 618256115 NLNTYICQVSQEBB-MRXNPFEDSA-N 399.537 4.367 0 40 GIAB O=C(Nc1ccc(Cl)cc1)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)O2 1549162497 RCIDLOIXCPIQIW-UHFFFAOYSA-N 399.878 4.071 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc(Cl)cc(Cl)c1 1664379294 VDAVWRMPKSUFPO-GOSISDBHSA-N 396.295 4.159 0 40 GIAB CN1CCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C[C@H]1c1ccccc1 1848353696 ASLIAEUAQABXOH-NRFANRHFSA-N 376.456 4.134 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@]12CN(Cc1ccc(Cl)cc1)CCO2 2037983650 BGYRNIMODJSQPI-QFIPXVFZSA-N 384.907 4.128 0 40 GIAB CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCc1ccccc1 706440 DWOCIZWPMGEHQF-BTYIYWSLSA-N 394.471 4.235 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 784657 HRACODYPDBYXRD-ZDUSSCGKSA-N 390.468 4.288 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccc(C)cc4)C3)n2)cc1 1362834 PQYJJMDYBOVBBP-QGZVFWFLSA-N 392.459 4.465 0 40 GIAB O=C(c1ccc2c(c1)OCO2)[C@@H](Nc1ccccc1)c1ccc2c(c1)OCO2 1593709 NBSCXFKEBBNISS-NRFANRHFSA-N 375.380 4.180 0 40 GIAB COc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1 2098521 GBIABOSHFBIEDZ-UHFFFAOYSA-N 399.196 4.338 0 40 GIAB biogenic CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Cl)c2)N2C(=O)[C@H](C)SC2=N1 2246728 HNKPJVWFOHBSCH-BLLLJJGKSA-N 392.908 4.188 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2ccc(F)cc2)oc1N1CCCCC1 2300302 QVFPOCFBECSAQW-UHFFFAOYSA-N 382.372 4.362 0 40 GIAB Cc1cccc(C)c1OCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1 2315807 WIMLGLOUJQXETH-UHFFFAOYSA-N 381.457 4.030 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2319135 WTRFRQVUNJFHRE-UHFFFAOYSA-N 378.472 4.489 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c(C)c1 2654227 CSYGTUFXSJGKNR-HXUWFJFHSA-N 388.467 4.411 0 40 GIAB Cc1ccc(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)cc1 2786510 PAJREMFTRAXCME-UHFFFAOYSA-N 379.313 4.037 0 40 GIAB O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCO2 2961505 GHDMCAWWCYGNNA-UHFFFAOYSA-N 375.409 4.339 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc3ccccc23)c1 3229672 NSJYLAPHPRCBSP-JLHYYAGUSA-N 391.423 4.052 0 40 GIAB C[C@H](CCc1ccccc1)NC(=S)NC(=O)c1ccccc1Br 3281226 KNQBAZFRLKKBDP-CYBMUJFWSA-N 391.334 4.075 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2c2ccccc12 3496082 CNCFUHNOOKZWIM-HNNXBMFYSA-N 376.485 4.160 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(Cl)ccc21 4193396 VHEJYVKJJSJNSI-UHFFFAOYSA-N 375.877 4.206 0 40 GIAB CN(C)c1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 4457607 GUYBIWRXFQCMNT-UHFFFAOYSA-N 397.438 4.485 0 40 GIAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccccc1 4666731 JPVKVTIZRRHAOX-IBGZPJMESA-N 394.438 4.213 0 40 GIAB CCN(CC)CCNC(=O)CCC(=O)NC1CCCCCCCCCCC1 4677285 AHNFCXGKKFQNLT-UHFFFAOYSA-N 381.605 4.014 0 40 GIAB CN(C[C@@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1 4700550 BAFJBAMAPHDMJJ-GOSISDBHSA-N 375.896 4.149 0 40 GIAB Cc1ccc(NC(=O)c2ccc(Br)o2)cc1N1CCCCC1=O 5441787 RCOVWZZWJIUBCI-UHFFFAOYSA-N 377.238 4.120 0 40 GIAB Cc1ccc(O)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 6546221 AFMHLQVDZKYEAV-UHFFFAOYSA-N 392.480 4.406 0 40 GIAB O=S(=O)(NC[C@H](Nc1ccccc1Cl)c1ccccc1)c1ccccc1 6550919 RWBIZIRUDXEIKA-FQEVSTJZSA-N 386.904 4.472 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 6560825 YBNAHEPYPHPBQW-GOSISDBHSA-N 385.463 4.417 0 40 GIAB CCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1O 6630741 YJXANHZMVZZABB-UHFFFAOYSA-N 394.899 4.081 0 40 GIAB O=C(COc1ccc(Br)cc1F)NCCCSc1ccccc1 6650136 TUCOYIOBJDLPJB-UHFFFAOYSA-N 398.297 4.266 0 40 GIAB COc1ccccc1-c1nc2c3c(C)c(C)n(-c4ccccc4OC)c3ncn2n1 6669597 WUBUNEYWCXCSIP-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB CC(C)COc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 6762316 MJNXRBYSKDVKLJ-UHFFFAOYSA-N 386.561 4.295 0 40 GIAB CCCc1ccc(C2=Nn3c(COc4ccccc4F)nnc3SC2)cc1 7159456 VXNYJVPCFYUCHB-UHFFFAOYSA-N 382.464 4.307 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cccs3)C[C@H]21 7596816 CZSSZEROHMBDCA-QGZVFWFLSA-N 383.517 4.112 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)NC2CCC(C)CC2)s1 7654214 WMNORDXCFZUEPE-UHFFFAOYSA-N 376.551 4.377 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2ccccc2)cc1F 8072654 HXIXOUJUSPZNOC-UHFFFAOYSA-N 377.415 4.338 0 40 GIAB COc1ccc(-n2ccnc2S[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 8706005 QUGKNSBRPILUBR-LJQANCHMSA-N 397.475 4.132 0 40 GIAB COc1ccc(Cl)cc1NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 8726765 QSCWSMPCWVGLGU-UHFFFAOYSA-N 393.892 4.074 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCc1ccncc1 9579992 FHXUMYBRXZBLDJ-CMDGGOBGSA-N 386.480 4.325 0 40 GIAB Brc1cccc(-c2nc(Cn3nnc(-c4ccccc4)n3)cs2)c1 11608229 ILXVGZLWWNHMBS-UHFFFAOYSA-N 398.289 4.274 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)cc1OC 12188040 TVMPFIFHQBOYQA-IBGZPJMESA-N 376.456 4.272 0 40 GIAB CC(C)C(=O)N1CCC(c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)CC1 12220001 QVBNZQRVZLYMDG-UHFFFAOYSA-N 396.457 4.408 0 40 GIAB Cc1cc(-c2cnc(NCCN3CCC(C)CC3)nc2-c2ccoc2C)on1 12251508 JMFHSQDWOCVVRL-UHFFFAOYSA-N 381.480 4.152 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3cc4ccccc4oc3=O)s2)cs1 12396690 OJCRJUWTKSNFCR-UHFFFAOYSA-N 396.493 4.259 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCC[C@H](C)C1 12621001 KWGPXYKOCIXCPP-HNNXBMFYSA-N 386.517 4.262 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(F)ccc1Br)c1ccccc1Cl 12748294 PYEFHOQLVQGRDC-INIZCTEOSA-N 399.691 4.274 0 40 GIAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(F)c(F)c1 12782441 VZWFNBCEJYDLEF-IBGZPJMESA-N 376.403 4.483 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)Nc3ccc(C)cc3)ccc2c1 12785131 WTRRFLQHVDYVIV-KRWDZBQOSA-N 390.483 4.357 0 40 GIAB COc1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1NC(C)=O 12853488 RNEDZYHUMRXLBI-UHFFFAOYSA-N 388.423 4.137 0 40 GIAB CCOc1ccc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)cc1OCC 13011005 GEYLKADEZCWXRT-UHFFFAOYSA-N 396.491 4.450 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc2ccccc12 13685386 QIVJRDRNBBOMTI-MRXNPFEDSA-N 376.456 4.384 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc21 15602049 XHSKCTBOKWWOKA-UHFFFAOYSA-N 385.423 4.398 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(C)=O)o1 16908178 OGKDKENPCQFJEL-ZDUSSCGKSA-N 397.456 4.067 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@@H]([C@@H](NC(=O)C2CC2)c2ccccn2)C1 19014378 PJTRSEHMOFUPPA-ZLGKEQQUSA-N 389.543 4.464 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)(C)C)C1 19082554 FRCILEXJPCDEFK-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB Cc1cc(-c2ccccc2)cc(C2CCN(C(=O)c3snnc3C)CC2)n1 19691439 TZQQOTQSNBUCDE-UHFFFAOYSA-N 378.501 4.237 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2cccc3c(=O)cc(C)[nH]c23)cc1 19719128 KLQUZBZYKKOBMV-HXUWFJFHSA-N 376.456 4.213 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 20455824 XDIXEJUTPWSELI-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CC1=CC(C)(C)N(C(=O)CSc2nnc3nc(C)cc(C)n23)c2ccccc21 20799461 SXWYQBXGKWKBJG-UHFFFAOYSA-N 393.516 4.062 0 40 GIAB Cc1c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)oc2c(F)cccc12 24044952 WQTKMIYWYLYGFP-UHFFFAOYSA-N 393.418 4.001 0 40 GIAB COCc1ccccc1CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 25302758 CGGIFALZGDGGBD-UHFFFAOYSA-N 385.467 4.410 0 40 GIAB O=C(NC[C@H]1COc2ccccc2O1)c1ccccc1SCc1cscn1 31044581 BQEUDWQLCCQIIA-HNNXBMFYSA-N 398.509 4.005 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1OC 32115593 GYLRFVVIRJLIPT-UHFFFAOYSA-N 384.476 4.458 0 40 GIAB S=c1n(CN2CCC[C@H]2c2cccnc2)nc(C2CC2)n1-c1ccccc1 32855723 ZMPJMKFXAAJMCG-IBGZPJMESA-N 377.517 4.470 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)c12 32869364 BPUKMWVNPVZXCM-GFCCVEGCSA-N 389.411 4.318 0 40 GIAB COc1ccccc1CNC(=O)N[C@H](COc1ccccc1F)c1ccccc1 32937009 AIVGLDGWBMWDGN-HXUWFJFHSA-N 394.446 4.454 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(OC)c2OC)c1 36357490 JUZNTNAJVOBDSB-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1 38836929 YPKCELWVZHKHMH-UHFFFAOYSA-N 385.920 4.415 0 40 GIAB O=C(NCc1cccnc1Oc1cccc(F)c1)Nc1nnc(C2CC2)s1 40119137 SIHIDHRFRNFFGV-UHFFFAOYSA-N 385.424 4.064 0 40 GIAB C[C@@H]1CCCN(CCCCNC(=O)c2cc(Br)ccc2Cl)C1 46991175 LPBGCROVXAKVCP-CYBMUJFWSA-N 387.749 4.344 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cccc(-n3ccc(C)n3)c2)C2CC2)c1 48354505 NUDUMJGVGZFSNS-UHFFFAOYSA-N 391.471 4.003 0 40 GIAB O=C(N1CCc2ccc(O)cc2C1)N(Cc1ccco1)c1ccc(F)cc1F 56675056 DGQUZMNSNQMBRG-UHFFFAOYSA-N 384.382 4.448 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C)c(-c2ccccc2)n1 57527215 JQOYKHKFIDDISK-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCC2)N(CCc1ccccc1)Cc1ccncc1 58175320 VQRDRROHNZMIIY-UHFFFAOYSA-N 392.524 4.004 0 40 GIAB CCCC(=O)NC[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)C1 58218990 JLOKYGOXODLOQZ-HNNXBMFYSA-N 388.508 4.323 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)Nc1cc(C(F)(F)F)ccc1Cl 68933420 WCWGJCBJNPEGOT-UHFFFAOYSA-N 396.756 4.375 0 40 GIAB COc1ccc(CN[C@H](c2ccccc2)c2nc(C)n[nH]2)cc1OCCC(C)C 69168762 AWIIYRMEUZYNND-JOCHJYFZSA-N 394.519 4.426 0 40 GIAB Cc1ccc(C(=O)C2CCN(CN3C(=O)C(C)(C)[C@H]3c3ccccc3)CC2)cc1 72312388 MIANQTZKUDVOKX-HSZRJFAPSA-N 390.527 4.457 0 40 GIAB CCCN(CCC)C(=O)c1ccc(NC(=O)N2CCCC[C@@H]2c2ncc[nH]2)cc1 72314310 AKIAACUBNYIMFF-LJQANCHMSA-N 397.523 4.431 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)s1 72362521 NPECMZAXSBWWHC-MRXNPFEDSA-N 394.500 4.362 0 40 GIAB O=C(c1sc2ccccc2c1C[C@H]1CCCCN1CC1CC1)N1CCOCC1 72370440 LUNINGIFEMUDQS-GOSISDBHSA-N 398.572 4.181 0 40 GIAB CCOc1ccc(CN2C[C@@H](c3ccn[nH]3)[C@H](c3ccc(F)cc3)C2)cc1OC 72395567 IFOLIJXFJXXADH-VQTJNVASSA-N 395.478 4.339 0 40 GIAB O=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(Cl)s1 77101196 WPNCTYUYJGBWRH-UHFFFAOYSA-N 389.830 4.062 0 40 GIAB COCc1c(C(=O)N(C)Cc2ccc3c(c2)OCO3)sc2cccc(F)c12 79294028 ATMJAYHLHSGMEQ-UHFFFAOYSA-N 387.432 4.188 0 40 GIAB COc1cccc2c1ccn2CCNC(=O)CCc1ncc(-c2ccccc2)o1 79478004 PUGNUVYRCRYMGG-UHFFFAOYSA-N 389.455 4.054 0 40 GIAB Cc1nn(C)c2c1[C@@H](c1ccc(OCc3ccccn3)cc1)SCC(O)=N2 79487905 NIFRBZQUKYCKKX-LJQANCHMSA-N 380.473 4.127 0 40 GIAB CC1CCN(C(=O)c2ccccc2NC(=O)c2cc(F)c(F)c(F)c2F)CC1 84697983 YWGGPLRGTZKREG-UHFFFAOYSA-N 394.368 4.367 0 40 GIAB CN(C(=O)CN(Cc1cccnc1)C1CC1)C(c1ccccc1)c1ccccc1 89310270 OGBIETCRIMORKP-UHFFFAOYSA-N 385.511 4.294 0 40 GIAB COc1ccc2c(CSc3nnc(C)n3-c3ccc(C)cc3)cc(=O)oc2c1 89643096 XRBYITYFOSUGOC-UHFFFAOYSA-N 393.468 4.291 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cc(Br)c(O)c(Br)c1 95436627 NUCYOUCGXSDWKW-UHFFFAOYSA-N 389.018 4.309 0 40 GIAB CC(=O)N1CCCC2(CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)C1 96156892 UFSBGCAYZLXNMD-UHFFFAOYSA-N 382.529 4.280 0 40 GIAB CC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 100062393 CUIYYSCXUREZKH-MQGJPIDWSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)[C@H](C)c2ccccc2)c1 107083726 GBLVEHXGTCVVAT-UTKZUKDTSA-N 382.504 4.060 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)CSCc1ccc(F)cc1)CC(C)(C)O2 219262646 MJRWAJJVSKLXSO-GOSISDBHSA-N 389.492 4.486 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)c1ccccc1 219497950 TWHOUVMNIMJSDV-INIZCTEOSA-N 375.424 4.332 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1cccc(Cl)c1 222638359 HIWBDXLFSRZXGI-UHFFFAOYSA-N 391.920 4.093 0 40 GIAB COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2SC)c2cccnc12 223440551 BDJIJDFUVMLVGB-UHFFFAOYSA-N 394.905 4.420 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224555445 QXNPNURNCGHSDF-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB CC1CCN(CCCOc2ccc(NC(=O)C(C)(C)Br)cc2)CC1 225594975 CAXLDXVMBHICON-UHFFFAOYSA-N 397.357 4.299 0 40 GIAB COc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)c2cccnc12 225874544 XWLOGQYEIKHRDV-UHFFFAOYSA-N 380.419 4.069 0 40 GIAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccccc2)nc1CCc1ccc(F)cc1 257299230 RPEPQQGQROBMLL-OAQYLSRUSA-N 391.446 4.441 0 40 GIAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)C(C)(C)C)ccc3O)oc2c1 408625969 GGRYGQSAVONVFZ-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@]2(O)C(F)(F)F 409178479 KDCYZFYPHVPDRC-KPAZRMRSSA-N 382.426 4.483 0 40 GIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409314029 QDXYMPKAJNUKHM-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)cc1 409373685 YVMNWGCCEFORCI-SQOUVECCSA-N 383.447 4.284 0 40 GIAB Cn1cc2c(n1)CCC[C@H]2c1nc(C2(c3cccc(C(F)(F)F)c3)CC2)no1 574318525 WUHNUCVNXLYIBL-CQSZACIVSA-N 388.393 4.370 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 585183195 JUDBMDJYZPXMTN-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB CC1(C)C[C@H](NC(=O)NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)CO1 664269743 DAWKLGRAQQQTLU-ZDUSSCGKSA-N 399.438 4.196 0 40 GIAB c1ccc(CSCc2nnc3sc([C@H]4COc5ccccc5O4)nn23)cc1 1501039857 AOSINYCVOTZSRR-MRXNPFEDSA-N 396.497 4.132 0 40 GIAB CC1(C)CCc2ccccc2[C@@H](NC(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)C1 1663949732 LTNQNBQIQGMRJL-FQEVSTJZSA-N 390.487 4.492 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2ccc(Cl)cc2)NC(=S)N1 641316 DKGXXXHKIYGEER-SFHVURJKSA-N 385.920 4.388 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)NCc4ccc(F)cc4)c(N)c3cc2C1 661763 XLRKIDPVOIWFMS-LBPRGKRZSA-N 383.492 4.463 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 875827 GCCJTIUFPGOJMW-BETUJISGSA-N 395.912 4.184 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 942042 LKMHEDLUAOPJGM-HXUWFJFHSA-N 378.472 4.378 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCCCC4)n3c2cc1C 1223270 DKECQWRDUYXHHX-UHFFFAOYSA-N 382.533 4.302 0 40 GIAB O=C(c1ccccc1)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 1457801 SWQGVKXNOSTTME-HSZRJFAPSA-N 390.527 4.020 0 40 GIAB Cc1cccc(-n2ncc3c2ncn2c(COc4ccc(Cl)cc4)nnc32)c1 2220838 KKHAIPORJWEGHE-UHFFFAOYSA-N 390.834 4.004 0 40 GIAB c1ccc2c(c1)OC[C@@H](c1nnc3sc(-c4cc5ccccc5o4)nn13)O2 2362285 TWKBKVCJMYBZGY-INIZCTEOSA-N 376.397 4.112 0 40 GIAB CCN(CC)CCNc1nc(SC)nc2sc3c(c12)C[C@](C)(CC)OC3 2418449 FVUFULVRAYSFFQ-IBGZPJMESA-N 394.610 4.408 0 40 GIAB Cc1ccc(CNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)o1 2949161 SRRJJYWVAPWVCG-UHFFFAOYSA-N 384.505 4.483 0 40 GIAB CC(=O)c1cc(Cl)cc(COC(=O)c2ccc(Br)cc2)c1O 3271986 JXLYIRWQCAHULE-UHFFFAOYSA-N 383.625 4.368 0 40 GIAB O=S(=O)(Nc1cccc(Br)c1)c1cccc(C(F)(F)F)c1 3368678 HGTDNGBUXRYVEL-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1cc(Cl)cc2c1NC(=O)[C@]2(O)[C@@H](C(=O)c1ccccc1)c1ccccc1 3589592 JMXWDYGKEGMKQH-AUSIDOKSSA-N 391.854 4.455 0 40 GIAB Cc1cc2cc3c(cc2nc1SCc1cc(=O)[nH]c2ccccc12)OCO3 4162197 CTRRHKANAIPVPP-UHFFFAOYSA-N 376.437 4.406 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21 4193397 KPPYZBRNNHDVNE-UHFFFAOYSA-N 379.840 4.037 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4732743 FJXBOBRDWBNCCW-LEWJYISDSA-N 388.471 4.073 0 40 GIAB CN(C(=O)c1ccc(Cl)nc1)[C@]1(c2ccccc2Cl)CCCCC1=O 4948912 LWAXDVVBVHYRKL-IBGZPJMESA-N 377.271 4.499 0 40 GIAB CC1(C)OP23(NC(=O)O[C@]2(C(F)(F)F)c2ccccc2O3)OC1(C)C 5734306 BUFOWDAGBMNHFW-CQSZACIVSA-N 379.271 4.351 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 6348438 CNLOFBUQRRALDN-MRXNPFEDSA-N 394.233 4.399 0 40 GIAB Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)c1C 6767383 OGIUWZKEQKLJST-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB COc1ccc(OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 6968679 ILDHVLHKSYRBNJ-UHFFFAOYSA-N 376.384 4.114 0 40 GIAB O=C(NC1CC1)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 7114010 KUIZNXNLNFFOQU-IBGZPJMESA-N 390.512 4.257 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 7159299 LBNXSHWEYAYKHQ-PKNBQFBNSA-N 396.468 4.488 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1 7755707 FMAVTZPWNIYAKK-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB Cc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)n1Cc1ccco1 7988394 FPBHPXDVRRSNAG-VQHVLOKHSA-N 392.455 4.147 0 40 GIAB CSC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 8076616 UUXMTSYUXJSWLN-NRFANRHFSA-N 377.509 4.384 0 40 GIAB in-vitro CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@@H](C)c2ccccc2)ccc1C 8270432 YFEHACYYTUYLJX-QGZVFWFLSA-N 388.533 4.158 0 40 GIAB COC(=O)c1cc(-c2ccc(Cl)s2)nc2c1cnn2Cc1ccncc1 8345966 IQLRCYDMBARJHM-UHFFFAOYSA-N 384.848 4.043 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)N1CCCC1)c1ccc2ccccc2c1 8899692 UYWPMRCIOGGJQG-HXUWFJFHSA-N 386.542 4.017 0 40 GIAB c1ccc(Nc2nc(CSc3nnnn3Cc3cccs3)cs2)cc1 9118131 VKHZCNHYYFHFAW-UHFFFAOYSA-N 386.531 4.275 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C 9609685 HJDOEUYTMBMHNU-ZDUSSCGKSA-N 388.537 4.091 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 10315174 BBQAFINCMYYYHH-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1ccc2cc(CNC(=O)NCc3ccccc3OC(F)F)ccc2c1 10496240 INWZKTAVUKXPAZ-UHFFFAOYSA-N 386.398 4.449 0 40 GIAB Cn1/c(=N\C(=O)c2cccc(Br)c2)sc2cccc(Cl)c21 12180816 RVBFNQGEXRFODC-OBGWFSINSA-N 381.682 4.397 0 40 GIAB CCCC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1 12406167 FSYMDRKEWSOEMS-FQEVSTJZSA-N 382.460 4.235 0 40 GIAB C[C@H]1CN(C[C@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@@H](C)O1 12421489 PIGXXTGSOQVEQT-SCTDSRPQSA-N 377.569 4.131 0 40 GIAB O=C(Nc1ccc(Cl)c2cccnc12)[C@H]1CCCN(C(=O)c2cccs2)C1 12539029 ZFOPSKUJRQNTLP-ZDUSSCGKSA-N 399.903 4.441 0 40 GIAB C[C@@H](N[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-n2ccnc2)cc1 12560215 YDLTTXRVPYOILR-AUSIDOKSSA-N 388.515 4.277 0 40 GIAB CCCc1noc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 12733564 WUGIKTAVSVVLMX-UHFFFAOYSA-N 392.488 4.016 0 40 GIAB O=C(c1cnn(Cc2ccccc2)c1)N1CCC(c2c[nH]c3ccccc23)CC1 12754111 RLEJLKICCJEFBZ-UHFFFAOYSA-N 384.483 4.433 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)NCCSc2ccc(Br)cc2)c1C 12769479 QEHJNWDVKHQBIP-UHFFFAOYSA-N 395.322 4.119 0 40 GIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cc(Cl)ccc1F 12894408 CEGMHHGECGSVHH-UHFFFAOYSA-N 391.855 4.178 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)c(Br)c1 12894545 DWENOPBYOABCNT-UHFFFAOYSA-N 375.222 4.225 0 40 GIAB C[C@@H](c1nnc(-c2cccs2)o1)N(C)Cc1cnn(Cc2ccccc2)c1 12994349 VVOGSYOHWISEHL-HNNXBMFYSA-N 379.489 4.236 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCc1nnc2sc(-c3ccco3)nn12 13725060 ZRCGTZAOPATPJU-UHFFFAOYSA-N 390.472 4.034 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C)C4)cc(OC)c1OC 15084979 XLQWDCOKSPZSMJ-FZMZJTMJSA-N 387.501 4.373 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1cc(C)ccc1C 16087817 KBMGNHYDCPWBAP-ZDUSSCGKSA-N 398.322 4.114 0 40 GIAB CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2Cl)cc1 17025525 KZKPDNUUYXTIHM-UHFFFAOYSA-N 383.927 4.091 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N[C@H](Cc1ccsc1)c1ccccn1 19119070 VJGJCCOWPDLXGT-XJKSGUPXSA-N 390.459 4.247 0 40 GIAB CCCc1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)cs1 19712649 SQOBTMKXPSPAKH-VWPQPMDRSA-N 396.556 4.368 0 40 GIAB O=C(Nc1cccc2ccccc12)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20109054 GFCNYPDBRABCBC-UHFFFAOYSA-N 394.496 4.018 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2ccc(Br)cc2Cl)cc1 20490322 YMKXCIUCSYKIDE-NSHDSACASA-N 398.684 4.367 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)ccc12 22738042 LWVHGTMYSTTYKG-OAHLLOKOSA-N 393.439 4.354 0 40 GIAB Cc1cc(SCC(=O)OCc2nc(C(C)C)no2)c(C)cc1Br 22750641 HVNZODNJRQZDQX-UHFFFAOYSA-N 399.310 4.408 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)OC(=O)Cc1coc2cc3c(cc12)CCC3 23639392 LIWUOCZYELZTII-OAHLLOKOSA-N 377.440 4.343 0 40 GIAB CCOc1c(Br)cc(CN[C@H]2CCOc3ccccc32)cc1OC 25357066 FKPBHTUKRNCOBC-INIZCTEOSA-N 392.293 4.470 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC(=O)N(C2CCCC2)C1 25963954 GBBDZSFUTFFUIX-NRFANRHFSA-N 390.527 4.116 0 40 GIAB COc1ccc2nc(NC(=O)c3cc(F)ccc3Br)sc2c1 28239746 XYYBTSOFLRWDFV-UHFFFAOYSA-N 381.226 4.459 0 40 GIAB Cc1cccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1 29267520 QTFHXFAQCZFPFV-UHFFFAOYSA-N 377.488 4.437 0 40 GIAB COc1ccc(-c2nn3c(c2C)N=C(O)C[C@H]3C(=O)Nc2ccccc2)cc1 32074679 RJXAVJDZNGUARU-KRWDZBQOSA-N 376.416 4.039 0 40 GIAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NC2CCCCCC2)C12CCCC2 32093688 OTZFJQKCUHYFEN-OAQYLSRUSA-N 398.547 4.024 0 40 GIAB O=C(c1ccccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 32103057 YMISVFGMRBURPW-UHFFFAOYSA-N 380.875 4.255 0 40 GIAB COc1ccc(O[C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)cc1 32340889 IGBKECKNXQLNJJ-CQSZACIVSA-N 379.909 4.166 0 40 GIAB O=C(NCc1ccc(-c2ccc(F)cc2)o1)c1ccc(CN2CCCC2=O)cc1 32753587 XYYMLKDDLSDYBV-UHFFFAOYSA-N 392.430 4.138 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)n1c(C)nc2ccccc2c1=O 32809609 BQUFBWQMVNQYRJ-GFCCVEGCSA-N 389.908 4.030 0 40 GIAB COc1ccccc1[C@H](OC(=O)c1cccs1)C(=O)NCc1cccs1 35289907 LCLHCWOOPRFDEI-KRWDZBQOSA-N 387.482 4.033 0 40 GIAB Cc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@@H]2C)c1 35848221 XEDKFRHHNXUWGV-SFHVURJKSA-N 375.516 4.487 0 40 GIAB CCn1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)n1 36614333 IDXWAZMPJZBFBE-UHFFFAOYSA-N 386.459 4.075 0 40 GIAB CN(C)CC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1 38446036 FKCXKEHHZXEWGP-UHFFFAOYSA-N 378.524 4.059 0 40 GIAB COc1ccc(CCC(=O)N2CCC(Cn3c(C)nc4ccccc43)CC2)cc1 38534973 LDBYMIMSXFVSAD-UHFFFAOYSA-N 391.515 4.225 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)N2CCCc3cccc(OC)c32)o1 40133162 LMJILGFIEBDVFW-UHFFFAOYSA-N 393.439 4.469 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCC1CCN(Cc2ccsc2)CC1 43971850 HOLWUJMHCCQECE-UHFFFAOYSA-N 378.925 4.052 0 40 GIAB COc1ccccc1CN(C)C(=O)CSCc1ccc(Br)cc1 44901088 RSFAXGJTGFGFGY-UHFFFAOYSA-N 394.334 4.350 0 40 GIAB Cc1[nH]c(S[C@H](C)c2nnnn2-c2ccccc2)nc1Cc1ccccc1 46875604 GWXSJGRSRUUSOK-OAHLLOKOSA-N 376.489 4.138 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 48234147 IBZMDJQVJUJYQO-IAGOWNOFSA-N 398.528 4.053 0 40 GIAB CCc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2ccc(C)cc23)cc1 49947074 RIDRONGETIDFLH-DEOSSOPVSA-N 383.451 4.435 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2ccsc2c1=O 57425227 IOBLIGLIFLUJPI-UHFFFAOYSA-N 387.530 4.216 0 40 GIAB CC(C)[C@H](NCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 57455937 XBIANOJYTYWWJD-QFIPXVFZSA-N 399.922 4.392 0 40 GIAB Oc1ccc(-c2n[nH]cc2CN(Cc2cccc(F)c2)C[C@@H]2CCCO2)cc1 57811156 LGHPRDJYWANGFT-NRFANRHFSA-N 381.451 4.103 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccc(C)cc2)nc2ccsc2c1=O 67335179 NIQNMBPYHVNOGF-ZDUSSCGKSA-N 387.530 4.468 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N[C@@H]1CCN(C2CCCCCC2)C1 72230577 NSELMXPFACHQGY-LJQANCHMSA-N 399.510 4.327 0 40 GIAB O=[S@@](Cc1cc(Cl)c2c(c1)OCO2)Cc1csc(-c2ccco2)n1 84436650 YOWLQMJAQHUGFR-XMMPIXPASA-N 381.862 4.234 0 40 GIAB CO[C@@](C)(C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1)c1ccccc1 95957438 CPBJMGHKMIGGQM-JOCHJYFZSA-N 393.443 4.026 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(C(N)=O)n3)o2)cc1 95972202 QXVKNJYMSPBLHR-UHFFFAOYSA-N 398.422 4.063 0 40 GIAB C[C@@H](NC(=O)N1CC[C@@H](c2ccccc2)C1)c1ccc(N2CCCC2=O)cc1 97000027 VFVCOIGBTSOBIT-YLJYHZDGSA-N 377.488 4.074 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)/C=C/c1ccccc1)C2 100425914 ZOYZRUZZBHQKFV-VGKGJIMCSA-N 390.527 4.410 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3C/C=C/c2ccccc2OC)cc1 100763421 TXVDEIUSQLRHMO-LFZUEEPGSA-N 379.500 4.232 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102083086 DHHMBCPLWSTIPU-BIPCEHGGSA-N 395.842 4.095 0 40 GIAB COCCn1c(C)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1C 106696719 APCVWABKYLHESX-WQRHYEAKSA-N 388.464 4.127 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 216260029 NRKFIXAXYDIXDG-HXUWFJFHSA-N 396.418 4.145 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)c2ccc3c(c2)nc(Cl)n3C(C)C)cc1 222549370 IJTBVKZVYDPKRV-UHFFFAOYSA-N 398.894 4.338 0 40 GIAB COC(=O)c1cn(C(=O)c2ccc(CN3CCCCC3)cc2)c2ccccc12 222602568 AETIXVMNXWANPA-UHFFFAOYSA-N 376.456 4.102 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1C 222672941 QHFFXQQLXQTHSV-LJQANCHMSA-N 396.531 4.014 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)ccc1Cl 223493853 REKOGFLYPDRTJN-AWEZNQCLSA-N 395.908 4.091 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224167355 LEUVNTIAPJAQOU-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224242353 SBOSJARCJXXZAA-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)NCCSCc1c(F)cccc1Cl 225593172 RNUVASCHGSFAGA-UHFFFAOYSA-N 391.892 4.138 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@H](C)COc1ccccc1OC 225714664 XKNFDRWHKDTTLM-DYESRHJHSA-N 397.515 4.315 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Cl)c1 226351512 CNWQUHSMIPKTBO-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB Cc1noc(C)c1-c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)nc1 257337691 YTZJPJTTXQULSC-FQEVSTJZSA-N 379.435 4.399 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1C 260922498 GVUONBZJZHLAHE-SFHVURJKSA-N 380.532 4.344 0 40 GIAB c1ccc(CNc2ccc3nc([C@@H]4CCCN(Cc5cccnc5)C4)nn3c2)cc1 306133764 MVIYUYKPJDQMCT-OAQYLSRUSA-N 398.514 4.116 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(CC)cc2)cc1 409100588 VBZCVEKKRGMBNA-UHFFFAOYSA-N 380.517 4.431 0 40 GIAB O=C(Nc1ccc(CNC(=O)c2cccc3ccccc23)cc1)c1ccncc1 501701108 AQEDLGQDJVLMRN-UHFFFAOYSA-N 381.435 4.417 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3nccc4ccccc34)no2)c1)[C@H]1CCCO1 507689044 FNAQDBGLERZMJG-GOSISDBHSA-N 386.411 4.069 0 40 GIAB Cc1cc([C@H]2CCCN(C(=O)NCc3ccncc3OCCC(C)(C)C)C2)n[nH]1 513615481 REIOHPDXARGAJB-SFHVURJKSA-N 399.539 4.017 0 40 GIAB C/C=C\C1=CC=C(C2SCCS2)[C@@H]1C(C(=O)OC(C)C)C(=O)OC(C)C 584577858 ZZPSLNJZRQQFKJ-MWWKQMNYSA-N 396.574 4.371 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCCC[C@H]1c1csc(Nc2ncccn2)n1 585293063 VTVDKPHUKOKZMO-ZGKFYVQTSA-N 391.500 4.444 0 40 GIAB CC(C)c1cc(NC(=O)Nc2cnn(CC3CC3)c2)n(Cc2ccccc2)n1 654316558 YZCFNAZWEZERLZ-UHFFFAOYSA-N 378.480 4.305 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1ccsc1)c1ccco1 670359508 YVQSIBGFERWFFD-CQSZACIVSA-N 397.905 4.114 0 40 GIAB O=C(NCc1ccc(OC(F)F)cc1)c1cc(-c2c[nH]c3ccccc23)[nH]n1 1540484438 AVMUKMPSZRVMJE-UHFFFAOYSA-N 382.370 4.089 0 40 GIAB O=C(Nc1ccc([C@H]2CCOC2)cc1)Nc1ccc(Oc2cccnc2)nc1 1562941054 RZQKEGVZXNDMPB-INIZCTEOSA-N 376.416 4.417 0 40 GIAB CN1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)[C@@H](c2ccccc2)C1 1666170447 ZLJGXCCNKDBACG-HSZRJFAPSA-N 392.524 4.031 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1C 905058 XQKCWXIEDMYDCK-UHFFFAOYSA-N 395.532 4.029 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)Nc2cccc3ccccc23)n1C[C@@H]1CCCO1 915429 FHTZIRBHCNGZAA-YOEHRIQHSA-N 396.516 4.038 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(O)cc3)c2c1 952884 NWHQEIAZAMRUGX-UHFFFAOYSA-N 380.400 4.037 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccccc1O)c1ccccc1 2654826 ZHSYRBBECCAWST-NRFANRHFSA-N 391.423 4.246 0 40 GIAB NC(=O)c1c(NC(=O)c2c3c(nc4ccccc24)CCC3)sc2c1CCCC2 2664482 GCUGPPSVCPABLV-UHFFFAOYSA-N 391.496 4.015 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(SC(F)F)cc1 3228201 IHHFFDZMYGHHKA-UHFFFAOYSA-N 388.395 4.345 0 40 GIAB O=C(COC(=O)c1cc2ccccc2o1)Nc1ccc(N2CCCCC2)cc1 4245833 ZUADVUXXWIVESE-UHFFFAOYSA-N 378.428 4.219 0 40 GIAB CCCCn1c(=O)c2oc3ccccc3c2n(Cc2cccc(Cl)c2)c1=O 4316113 LVMCBXUMMOMOCP-UHFFFAOYSA-N 382.847 4.411 0 40 GIAB O=C1S/C(=C/c2cc(Br)ccc2O)C(=O)N1c1ccccc1 5483390 SVVNYMSYEFPVLR-NTEUORMPSA-N 376.231 4.396 0 40 GIAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC[C@H]1CCCO1 5600271 KZGXFCQLGDUHPD-RXMQYKEDSA-N 388.030 4.334 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 5928630 GUAIEFQMDKAGKQ-UHFFFAOYSA-N 379.287 4.355 0 40 GIAB COc1ccc(CSc2nc3ccccc3c(=O)n2-c2cccnc2)cc1F 6107568 AXISZQNBBDEVBF-UHFFFAOYSA-N 393.443 4.221 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 6329078 MFIPLSSERSAHDT-UHFFFAOYSA-N 393.512 4.072 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2 6353909 HZQAJDUABXBRHE-UHFFFAOYSA-N 396.314 4.164 0 40 GIAB O=C(OCc1nc2ccccc2o1)c1ccc(NC(=O)c2cccs2)cc1 7123588 AWAKOAMBNUUBTM-UHFFFAOYSA-N 378.409 4.499 0 40 GIAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@H]1c1nc2ccccc2s1 7217395 HMFMZQWQGXAHQW-HNNXBMFYSA-N 380.441 4.100 0 40 GIAB COc1ccc2[nH]c(=O)c(-c3noc(-c4ccccc4Br)n3)cc2c1 9159087 MCOWIQBXQADWRA-UHFFFAOYSA-N 398.216 4.016 0 40 GIAB O=C(COc1ccccc1)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 9280895 YLXOPKRMOKQWCA-UHFFFAOYSA-N 384.435 4.140 0 40 GIAB Cc1nn(C)c2sc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)cc12 10843009 WRHXZAPXKJEFOS-UHFFFAOYSA-N 396.497 4.254 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccc(C)cc4)c3)cn2n1 11693516 LXXKMHKXDQULIM-UHFFFAOYSA-N 376.391 4.105 0 40 GIAB CCOCc1cc(-c2csc(NC(=O)c3cc(C(C)=O)c[nH]3)n2)ccc1OC 11974625 LMCTZGHHRUEUIF-UHFFFAOYSA-N 399.472 4.138 0 40 GIAB CC(C)n1c(CN2CCC[C@H](n3c(=O)oc4ccccc43)C2)nc2ccccc21 12087608 WFHRYROGZPZSAM-KRWDZBQOSA-N 390.487 4.362 0 40 GIAB COc1cccc(OC)c1Oc1ccc2nnc(-c3ccccc3Cl)n2n1 12391958 YZVJNTYPWVNDMX-UHFFFAOYSA-N 382.807 4.254 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc2ccccc2n1 12585723 GBCUOEBWIKHLEP-UHFFFAOYSA-N 382.419 4.483 0 40 GIAB COc1ccc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1F 12801926 CTIIIRWATWQWPB-UHFFFAOYSA-N 385.870 4.358 0 40 GIAB COc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 12823433 AUIOWXVCKFRNKA-UHFFFAOYSA-N 393.487 4.137 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12896091 LXNMNJMFHLENCY-VAWYXSNFSA-N 396.918 4.250 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ncc(Cc2ccccc2)s1 12934410 LSSFIZWSCQPNAA-UHFFFAOYSA-N 390.468 4.181 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c(C)c1 13578846 FWBZVBQWNXFTNX-SFHVURJKSA-N 389.484 4.442 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C 13947150 ADXBILVXMCNJMG-UHFFFAOYSA-N 392.952 4.085 0 40 GIAB CN(Cc1nnc2n1CCCCC2)C(=O)c1cc2c(s1)-c1ccccc1CC2 14171910 AQVQVQLMRSCILH-UHFFFAOYSA-N 392.528 4.104 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(F)c(F)cc2Cl)c(C)c1 14392165 APJWUOFPCIKECS-UHFFFAOYSA-N 380.822 4.254 0 40 GIAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)C2CC2)cc1OC 14608064 PFUTVRWLRPIWFQ-HXUWFJFHSA-N 377.444 4.150 0 40 GIAB CCOC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F 17028287 GNVVRDOMZOYRGH-UHFFFAOYSA-N 391.337 4.001 0 40 GIAB Cc1cc(O)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17824234 FLQQQNFSBCXGSH-MYNGYRLFSA-N 381.431 4.097 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 18234813 KKUCRKRMXNJCFG-BJMVGYQFSA-N 397.862 4.254 0 40 GIAB Cc1nc(-c2cccs2)c(CCC(=O)NCc2ccc3c(c2)OCO3)s1 19819634 OSEDHDBFISBFOG-UHFFFAOYSA-N 386.498 4.158 0 40 GIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2Cl)c1 20110230 BKXVBQWKZCPBHM-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 22534663 WDGBJWCDEKZOQV-OAQYLSRUSA-N 394.496 4.369 0 40 GIAB C[C@@]1(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)Cc2ccccc2C(=O)O1 23042320 UZVFRVQWZWCBDA-KNQAVFIVSA-N 395.455 4.265 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)c1C 25058009 NXIWSNVYNZZNJA-RYUDHWBXSA-N 388.537 4.021 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cc(OC)c1OC 25073775 AMGMZGUJLGBQPH-UHFFFAOYSA-N 387.823 4.008 0 40 GIAB CSc1ncc(C(=O)N(C)CCOc2cccc(C)c2)n1-c1ccccc1 25322997 WRNYWRKVZOPBGC-UHFFFAOYSA-N 381.501 4.054 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 27396676 OVIKNYYHCALPLL-UHFFFAOYSA-N 380.400 4.048 0 40 GIAB Cc1ccccc1Cn1cc(NC(=O)Cc2ccc(Br)cc2)cn1 27920448 HLLBFIIOEADFPV-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)N2CCCC2)c1 29264068 HANAYSHMFYGVPM-UHFFFAOYSA-N 377.271 4.411 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cc(-c3ccccc3F)on2)c1 30038675 WQAYAEBQEVIZSB-LJQANCHMSA-N 396.418 4.475 0 40 GIAB O=C(NCc1ccccc1COc1ccccc1)c1cc2ccccc2oc1=O 30186743 GLMCPEZSMADRJJ-UHFFFAOYSA-N 385.419 4.302 0 40 GIAB O=C(Cc1ccc(-n2cccc2)cc1)Nc1cc(Cl)ccc1N1CCOCC1 33152782 BNXAIVIDPPDQJQ-UHFFFAOYSA-N 395.890 4.149 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)Cc2noc3ccccc23)C1 40090864 HAPCNOPVRGFYOA-IYBDPMFKSA-N 391.471 4.127 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)NCCSC3CCCC3)cc2F)C[C@@H](C)O1 48311915 JGCBFTRHRAOXOY-HUUCEWRRSA-N 395.544 4.237 0 40 GIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)c(Cl)c1 52537377 AAFWOAWIKAWFFX-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB O=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCCCCC1 56802043 ZCZFWTXNPFQRSH-UHFFFAOYSA-N 384.442 4.339 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H](COCc3ccccc3)C2)c(OC)c1 56923409 FSXCATPIXSSZFW-GOSISDBHSA-N 384.476 4.165 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCOC3=O)cs2)cc1 58432388 FJVOFESRLZUHAJ-UHFFFAOYSA-N 379.441 4.327 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1CCOCC1 58446943 SXXRBCANXZELCO-UHFFFAOYSA-N 388.386 4.418 0 40 GIAB CCOC(=O)c1c(CN2CC[C@@H](Nc3ccccc3)C2)nc2ccccc2c1C 60369975 GSZUWQNNBHFIIU-LJQANCHMSA-N 389.499 4.406 0 40 GIAB C[C@@H](OC(=O)c1ccc(-c2ccccc2)[nH]c1=O)c1nnc(-c2cccs2)o1 61436483 IIAPIIFMQURAHY-GFCCVEGCSA-N 393.424 4.071 0 40 GIAB CS(=O)(=O)Nc1ccc(-c2csc(COc3ccc(Cl)cc3)n2)cc1 63629945 VJMTZUGYCUFRKP-UHFFFAOYSA-N 394.905 4.414 0 40 GIAB CCC(=O)c1ccc(OCCCCC(=O)N2c3ccnn3[C@@H](C)C[C@H]2C)cc1 67816376 HXPGPZYATITHKS-SJORKVTESA-N 383.492 4.411 0 40 GIAB CC(C)=CC(=O)Nc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1 72302756 VLXASXJBWJVFGH-UHFFFAOYSA-N 379.485 4.060 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H]1c1cccc(Cc2ccc(F)cc2)n1 72357907 VKVRGRMXARBBKU-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(CC(C)(C)C)C1 72395962 OUPMLVKPFXMLHH-QHCPKHFHSA-N 383.536 4.149 0 40 GIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2[C@H]1c1ccccc1 78549898 RTEKFUHMCCGLKU-JOCHJYFZSA-N 391.471 4.057 0 40 GIAB CCCCN(CCO)c1nc(CN(C)C)nc2scc(-c3ccccc3)c12 84744402 GHMKKFJNWDWRRL-UHFFFAOYSA-N 384.549 4.019 0 40 GIAB Cc1sc2nc(CCC(=O)N(C)[C@@H](c3ccccc3)C(C)C)[nH]c(=O)c2c1C 95396162 IOKYWEPQASWFTB-HXUWFJFHSA-N 397.544 4.390 0 40 GIAB CCN(CCc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95951184 OFZXJMRQCMMXEJ-UHFFFAOYSA-N 389.377 4.460 0 40 GIAB Cc1noc(C)c1COc1ccc(CN2C[C@H](N(C)C)Cc3ccccc32)cc1 96003684 SEFQHWMYVNLZLZ-OAQYLSRUSA-N 391.515 4.363 0 40 GIAB CO[C@@H](CNC(=O)CCc1ccccc1Br)c1ccc(C)s1 96104769 CKKMJBNJZUIHEE-HNNXBMFYSA-N 382.323 4.256 0 40 GIAB COc1ccc(C(=O)NCc2ccccc2-c2ccsc2)c(OC)c1OC 96122936 TVPQYSAJFZEENO-UHFFFAOYSA-N 383.469 4.371 0 40 GIAB COc1cc(CNCC2(N[C@@H](C)c3ccccc3)CCCC2)cc(OC)c1OC 97002542 IBZPQMVCKGFSEO-SFHVURJKSA-N 398.547 4.466 0 40 GIAB O=C(N1CCC(c2noc3cc(F)ccc23)CC1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100773766 NYAYMZLLEDXRON-KKQCZIFWSA-N 398.478 4.004 0 40 GIAB CC(C)(C)OC(=O)N1[C@H]2C=CC=C[C@H]1[C@H]1C=C[C@@H]2C=CN1C(=O)OC(C)(C)C 104277642 FRIGDPSCLKFRAD-XDNAFOTISA-N 386.492 4.406 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 136529692 QVXBZUTYKSLXBB-HOTGVXAUSA-N 394.858 4.356 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 210806869 YKXQZXRMNQVJRH-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 216416719 IKHVRDOWXKWNJX-AIADIJKESA-N 396.556 4.033 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 222957116 WRAZWVHLHBONDO-RTWAWAEBSA-N 391.544 4.099 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223048167 CXGZMPSSUXHOGP-FQEVSTJZSA-N 380.532 4.261 0 40 GIAB Cc1ccc(NC(=S)N[C@H](C)CCc2ccccc2)cc1N1CCCC1=O 225516020 WYBZPROCKNYZCE-QGZVFWFLSA-N 381.545 4.430 0 40 GIAB O=C(NCCSC1CCOCC1)c1cccc(Oc2ccc(F)cc2)c1 225679901 SSMOLVIISKAMBO-UHFFFAOYSA-N 375.465 4.260 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccccc3F)CCCC2)cc1C(=O)OC 225681208 KCYISCCZZANDDU-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](O)c2csc3ccccc23)c1C 225696085 PWGJGWHBSJSTRR-GOSISDBHSA-N 389.542 4.147 0 40 GIAB Cc1nc(Cc2ccccc2)ncc1C(=O)Nc1ccccc1Br 225793383 GKYUSSCEJYTZRH-UHFFFAOYSA-N 382.261 4.391 0 40 GIAB Nc1nnc(-c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)o1 226341922 XUELOXILMPAKOK-UHFFFAOYSA-N 398.619 4.453 0 40 GIAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 226857647 JEQDWTOUEWNMED-UHFFFAOYSA-N 395.480 4.084 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257217299 CYKMKZNXZRLXJO-IBGZPJMESA-N 380.419 4.390 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(c3ncc(F)cn3)CC1)Oc1ccccc1-2 306144149 YXSXGNDJJXYTJK-UHFFFAOYSA-N 393.466 4.023 0 40 GIAB COc1cc(C)c(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 409051784 GGZFTOYCFLDURZ-UYRXBGFRSA-N 399.468 4.128 0 40 GIAB C[C@H](c1cccc2ccccc12)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 518582793 WMPNNZKJSJMWHP-QGZVFWFLSA-N 388.467 4.088 0 40 GIAB O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc2nc(CO)[nH]c2c1 524735080 TWVGGJYLZHMQFM-IBGZPJMESA-N 394.862 4.128 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@@H]3c3c(C)n[nH]c3C)CCCC2)c1 538211445 USMRAOOXUQFWHO-HXUWFJFHSA-N 396.535 4.394 0 40 GIAB Cc1cc(C)cc(C(=O)N[C@@H]2CCCn3cnc(-c4ccc(N(C)C)cc4)c32)c1 585110687 QYCWJQAAVLERNX-OAQYLSRUSA-N 388.515 4.498 0 40 GIAB C[C@@H](NC[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2c(c1)CCC(=O)N2 675786934 LMBDUHGCEXZWSH-QUCCMNQESA-N 377.532 4.134 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1569999047 MENQCIVHHONJLU-YAOKXXDHSA-N 398.565 4.422 0 40 GIAB O=c1cc(CN2CCc3c(cccc3C(F)(F)F)C2)c2ccc(O)cc2o1 1620477302 ALXNNVBHUSXHGU-UHFFFAOYSA-N 375.346 4.076 0 40 GIAB CC(C)(C)c1nc2ccccc2n1C1CN(c2nccc(C(F)(F)F)n2)C1 2069538956 YFNVOBGQTKJIOQ-UHFFFAOYSA-N 375.398 4.204 0 40 GIAB COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc1 779767 XTQWRPKVVWCTHM-RCCKNPSSSA-N 399.402 4.259 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)COc1ccc(Cl)cc1 1936112 XATTZLUTHOERIC-UHFFFAOYSA-N 375.852 4.026 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cccc(C)c32)cc1 2258540 YNWUGUFTCGMVMH-UHFFFAOYSA-N 399.288 4.328 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 2634566 TWALAOYGIDFBBI-UHFFFAOYSA-N 392.691 4.232 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1OC 3008142 ZKZVARGCEKVUJU-UHFFFAOYSA-N 399.447 4.028 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)C)c1 3230217 YNDHZKOVSMKDCJ-FMIVXFBMSA-N 383.444 4.022 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 4082065 RUDATBOHQWOJDD-VPUSKVEYSA-N 392.580 4.478 0 40 GIAB biogenic CC(C)Cn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21 4254485 BSERIHFLNNCFRB-UHFFFAOYSA-N 385.508 4.282 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc3ccccc3c2s1 4585724 MQSBPKGWJPCASW-UHFFFAOYSA-N 396.493 4.495 0 40 GIAB CN(C)C(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 4691090 BOJFEUWFOWKZFO-UHFFFAOYSA-N 399.541 4.048 0 40 GIAB O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccccc1 5899557 FQCSHQUQSBJHDA-NRFANRHFSA-N 387.435 4.166 0 40 GIAB CCC(=O)NC(=S)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1OC 5945927 HRBFUMXKBOIQEV-UHFFFAOYSA-N 383.473 4.343 0 40 GIAB CN1N=C(C(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)CCC1=O 6087182 DYLHZDUYQILJBV-UHFFFAOYSA-N 396.516 4.405 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)c1 6169070 XHZRBKILBWZLCV-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CC)cc3n2)cc1 6264772 JANKYOIUKYXIHA-UHFFFAOYSA-N 395.532 4.295 0 40 GIAB FC(F)Sc1ccc(NC(=S)NC[C@H]2COc3ccccc3O2)cc1 6335289 FCTAEBLHASMXLM-LBPRGKRZSA-N 382.457 4.128 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 6642072 LWQHKEIAYIBFPQ-FJIJXJHWSA-N 395.499 4.212 0 40 GIAB biogenic,in-vitro CN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 6662111 ZKUIBRQBIBXHMA-OAHLLOKOSA-N 383.879 4.105 0 40 GIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccc(O)cc2)cc1 6679044 YKYZPBJYYHWWAN-IFXJQAMLSA-N 379.485 4.358 0 40 GIAB COC(=O)c1cn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc12 6950816 BFBQYEDQIRRTFG-UHFFFAOYSA-N 377.227 4.373 0 40 GIAB COC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1 7433134 JACTUNNRKGPLDX-LBPRGKRZSA-N 388.876 4.001 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1csc(-c2ccsc2)n1 7437360 QCOCMZJZSUOGCY-UHFFFAOYSA-N 383.542 4.397 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)Nc3ccnn3C3CCCC3)ccc2c1 7805751 GMPRIGKQLVBJMT-UHFFFAOYSA-N 392.503 4.231 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(F)cc3)cs2)cc1OC 7962605 KLFXUFJWIROAGT-LBPRGKRZSA-N 386.448 4.457 0 40 GIAB Cc1cc(NC(=O)COc2ccccc2C)c(C)cc1I 8571552 ZJLHXWHNLKIJED-UHFFFAOYSA-N 395.240 4.234 0 40 GIAB CCCc1n[nH]c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)n1 8705988 DQOCUPLDLPUFSE-GOSISDBHSA-N 382.489 4.238 0 40 GIAB O=C([C@H](NCc1ccccc1CN1CCCCC1)c1ccccc1)N1CCCC1 8734374 SSXHACWWYFQKSW-XMMPIXPASA-N 391.559 4.126 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(OC)cc3)cc21 8959628 HSAMWORXFQEBNC-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3c(F)cccc3Cl)c2)c1 10187871 CULDQCAVLWDOPX-UHFFFAOYSA-N 398.821 4.144 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(C)cc3)C[C@H]21 10214314 SGGYMWUEUUCHAV-OAQYLSRUSA-N 391.515 4.359 0 40 GIAB COc1cccc(-n2ccnc2S[C@@H](C)C(=O)N2CCCc3ccccc32)c1 11202986 UOWHUDUVGVFZHP-INIZCTEOSA-N 393.512 4.341 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 11458786 JBQIEOMDDSUKNQ-OWFXSXJRSA-N 391.895 4.262 0 40 GIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)NCC1(c2ccccc2)CC1 11750394 UQNGWSKEDXONGV-UHFFFAOYSA-N 398.915 4.133 0 40 GIAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(OC)cc2)c(C)c(C)n1C(C)C 12322564 CUMMPTLPVSVYHN-UHFFFAOYSA-N 392.521 4.266 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)Nc1cccc2cccnc12 12529345 CQRMDJXHZIFKDN-UHFFFAOYSA-N 378.432 4.290 0 40 GIAB CC(=O)Nc1cccc(-n2cnnc2SCc2coc(-c3ccccc3)n2)c1 12538118 ITIKKVZATFAZGH-UHFFFAOYSA-N 391.456 4.173 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1 12767074 KWBKABQTGJRPEZ-UHFFFAOYSA-N 375.516 4.461 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 12795536 NFQAACNSLXQMAK-UHFFFAOYSA-N 386.858 4.044 0 40 GIAB C[C@H](Sc1ccccc1C(=O)NCC(=O)C(C)(C)C)C(=O)Nc1ccccc1 12795947 HGDUHXFUTLKHMX-HNNXBMFYSA-N 398.528 4.151 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2sc(-c3ccccc3)nc2C)cc1 13001185 FSKBOEKYIUKBHX-UHFFFAOYSA-N 379.485 4.138 0 40 GIAB COc1ccc(NC(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)cn1 13040688 PADHTRGJTAYHQT-FNORWQNLSA-N 376.840 4.191 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cl)cc3C)ccc21 13584035 FGLJCASFHWEOGR-UHFFFAOYSA-N 392.908 4.003 0 40 GIAB CCOc1ccccc1CCCNC(=O)c1ccc(CN2CCCCC2)cc1 13671634 SRUDBZMACKSUMF-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB Clc1ccc(CN(CCCN2CCOCC2)Cc2ccncc2)c(Cl)c1 13989992 JHCYIMXLCGZNPJ-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690109 ICAMTYSXWVYUSH-XNJGSVPQSA-N 388.512 4.265 0 40 GIAB Cc1ccccc1NC(=O)Cn1c(C)nc2c(sc3cccc(F)c32)c1=O 16842252 TZNMCBGOVVFBLC-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB COc1cc(C(=O)N2CCc3ccccc3C2)ccc1OCc1c(C)noc1C 17321861 FAVNDFIPTUNHKU-UHFFFAOYSA-N 392.455 4.078 0 40 GIAB Cc1cc2nc([C@H]3CCCN3C(=O)CCn3ncc4ccccc43)[nH]c2cc1C 19125342 BRYLULOMADMRQD-OAQYLSRUSA-N 387.487 4.283 0 40 GIAB Cc1cc(C)c2nc3c(cc2c1)CN(CCc1ccc2c(c1)OCO2)C(=O)O3 19568336 BEKFXNCTSAYWMO-UHFFFAOYSA-N 376.412 4.137 0 40 GIAB O=C1CCc2cc(S(=O)(=O)Oc3ccccc3-c3ccccc3)ccc2N1 19680626 ONEVHDKHDXBQQI-UHFFFAOYSA-N 379.437 4.006 0 40 GIAB Cc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc(C(=O)O)c1O 20144998 GQQCRQNBDCWJKD-UHFFFAOYSA-N 377.396 4.230 0 40 GIAB CCOC(=O)c1ccc(-c2nnc(NC(=O)/C=C/c3ccc(Cl)cc3)o2)cc1 20496100 QTQKQRRAOJNDED-LFYBBSHMSA-N 397.818 4.219 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(F)cc4)cc3n2)cc1Cl 20610724 LTHNUCFERDKKKG-UHFFFAOYSA-N 396.809 4.474 0 40 GIAB Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3-c1cccc(Cl)c1)C(=O)N2 20719736 QQWVZMPQARSZCF-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCC(c2noc3cc(F)ccc23)CC1 20735348 BRUHGNQEYQZLNX-NRFANRHFSA-N 393.418 4.454 0 40 GIAB CC(C)=C[C@@H]1[C@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)C1(C)C 22007159 XYTSYVPNIIANMJ-RHSMWYFYSA-N 393.325 4.051 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2nc3c(C)cccc3s2)cc1 24749357 XAXYDGOIRHGOFB-UHFFFAOYSA-N 395.513 4.225 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccc(F)cc1F 28229147 YGHTYARHOWJZBY-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)o1 29885114 CMIJOOWDOKAJDN-HNVJMHORSA-N 398.547 4.084 0 40 GIAB CC(=O)N[C@H](CC(=O)N(C)[C@@H](C)c1nc2ccccc2s1)c1cccs1 31794831 SFBGRCHDUTXFFA-SWLSCSKDSA-N 387.530 4.145 0 40 GIAB Cc1cc(C)n(-c2ccc(CSc3nc4ccsc4c(=O)n3C)cc2)n1 31849446 HANPSMYPCUHWOW-UHFFFAOYSA-N 382.514 4.090 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@H]1CCCN(C(=O)c2ccoc2)C1 32397782 KHVKTDKRPZIISN-QFBILLFUSA-N 386.517 4.241 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)COc2cccc(Cl)c2)c(OC)c1 32744737 USNBBBTVKAQVRJ-SFHVURJKSA-N 375.852 4.100 0 40 GIAB CCc1ccc2c(CC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)coc2c1 32901117 SSAZZSYHVXGDSA-UHFFFAOYSA-N 390.483 4.090 0 40 GIAB COc1ccc2cc(CNC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)ccc2c1 32909687 HKRMUNWFIBDZPE-UHFFFAOYSA-N 390.439 4.277 0 40 GIAB O=C(Nc1ccc(-n2ccnc2)nc1)c1nc(-c2ccccc2)n2c1CCCCC2 33013037 ZFVPJLPRXFILCV-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB Cc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCc3ccccc3C2)s1 36347736 YTNJKEYSGNIWLE-UHFFFAOYSA-N 390.508 4.284 0 40 GIAB C[C@@H](CC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 36398595 GOBUYLGFAGFVIP-HNNXBMFYSA-N 391.437 4.379 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1F 38756469 ACBBFOARPVRKLR-MRXNPFEDSA-N 382.229 4.393 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCCN1C[C@@H](C)C[C@H](C)C1 38783534 UIQWFEHYMMBADH-YDHSSHFGSA-N 382.548 4.481 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCCC2)cc1 38854420 ADJYZJYJNJFAPO-UHFFFAOYSA-N 393.531 4.453 0 40 GIAB Cc1ccc(NC(=O)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)c(C)c1 40095386 XKIQETHUEHXEKG-RTBURBONSA-N 381.520 4.234 0 40 GIAB COc1ccc(F)cc1-c1csc(NC(=O)[C@@H]2COc3ccccc3C2)n1 40111341 BTSLLFZGKIWPCR-ZDUSSCGKSA-N 384.432 4.148 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(Oc2cnccn2)cc1 40112593 LIWLTFGYTHOQLI-UHFFFAOYSA-N 377.469 4.488 0 40 GIAB CCOc1ccc(-c2nc(C(=O)NC[C@H](C)Cn3nc(C)cc3C)cs2)cc1 40121490 OTDSINHRYNFMGN-AWEZNQCLSA-N 398.532 4.088 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CN(C)Cc1ccc2c(c1)OCCO2 40153519 PZDWFKXRZURSAY-UHFFFAOYSA-N 397.906 4.296 0 40 GIAB Cc1ccc(-c2ccc3nn(Cc4c(F)cccc4Cl)c(=O)n3n2)cc1C 49399435 OKZROLNNOGXOGQ-UHFFFAOYSA-N 382.826 4.016 0 40 GIAB COc1ccc(-c2n[nH]cc2[C@H]2SCC(O)=Nc3c2cnn3C(C)(C)C)cc1 49544021 JJARCHDMRHOREE-GOSISDBHSA-N 397.504 4.461 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 56852011 MQETZYAVJIWHBE-MOPGFXCFSA-N 395.547 4.358 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 58023108 DRVHCUHCUMQSLH-JTSKRJEESA-N 385.467 4.246 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCCc1c[nH]c2cc(F)ccc12 65161075 OXAVBYMOTVZFKB-UHFFFAOYSA-N 380.448 4.106 0 40 GIAB CNc1nc2c(s1)[C@H](c1cccc(OCc3ccc(F)cc3)c1)CC(=O)N2 66091361 SJNCOZGWKISZEL-INIZCTEOSA-N 383.448 4.377 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)N[C@@H]4CCc5ccccc54)ncnc3c2c1 72331989 UAICABYFYPBTCB-QGZVFWFLSA-N 388.496 4.315 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)c2ccccc2)n1 72359905 MIGFIADKFAXNAA-QGZVFWFLSA-N 379.489 4.271 0 40 GIAB Nc1cccc(C(=O)N2CCC[C@H](c3cccc(-c4ccc(F)cc4)n3)C2)c1 72361043 AHYBAXVARMWPJJ-SFHVURJKSA-N 375.447 4.490 0 40 GIAB COc1ccccc1[C@H](CNc1cc(-c2cc(C(C)C)n[nH]2)nc(C)n1)N(C)C 72373356 JCXFXPRHELBDNR-FQEVSTJZSA-N 394.523 4.022 0 40 GIAB CCOc1ccc(-c2nc(CN(CCO)c3ccccc3)cs2)cc1OC 78958405 LFLHFEFEPPWYFV-UHFFFAOYSA-N 384.501 4.216 0 40 GIAB COC(=O)c1ccc(Cc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1 84026877 JZHHGVXZUGALJM-UHFFFAOYSA-N 390.464 4.337 0 40 GIAB CCOc1ccc(-c2nc(N3CCCCC3)sc2CC(=O)O)cc1OCC 95097222 JTHYIDUHRXSPOO-UHFFFAOYSA-N 390.505 4.225 0 40 GIAB C[C@H]1C[C@H](CNc2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CCO1 95458005 JAWIOMALASRWHI-NWDGAFQWSA-N 392.290 4.325 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc1 95476337 HYPKJHBRQFUVQE-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3sccc3OC)sc2C)cc1OC 95950617 DEUVQWRDPGYTTN-UHFFFAOYSA-N 390.486 4.458 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCC1(Sc2ccccc2)CCOCC1 96331079 LKJHZPDAPLPOSP-UHFFFAOYSA-N 391.920 4.420 0 40 GIAB CCOc1ccccc1[C@@H]1C2=C(O)CCCC2=Nc2nc(C(F)(F)F)nn21 102589070 NBCXJOYJEYVIQM-OAHLLOKOSA-N 378.354 4.367 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 216293201 PVFHGMXDDUCGTN-CQSZACIVSA-N 392.293 4.412 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(N[C@@H](C)c2ccccc2)c(C(=O)O)c1 217649556 RBSUSVBWBVIJHS-HNNXBMFYSA-N 390.505 4.026 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCC2(c3ccccc3)CCOCC2)cc1 222568512 BQMWQGUZNGZNRL-QFIPXVFZSA-N 381.516 4.271 0 40 GIAB Cc1ccccc1N(CCCC(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O 223035199 YOAIMRABZFNJCL-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC 223548817 YUQSAQURXFDESN-QFIPXVFZSA-N 382.504 4.091 0 40 GIAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)n1 223592220 FCBUBNHIAUAMKJ-UHFFFAOYSA-N 393.468 4.019 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 223599011 OETOPSZHNOGEQB-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC2=CCCCC2)cc1 225230991 CYZMPUHVOAYDQJ-PGMHBOJBSA-N 394.471 4.066 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCCCC2)cc1)C1CC1 225672666 PNTZSPCSOVYPLJ-QHCPKHFHSA-N 388.552 4.475 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 225739955 UMWQALFIRYVPMC-GOSISDBHSA-N 381.863 4.251 0 40 GIAB O=S(=O)(NCc1cccnc1-c1cccs1)c1ccccc1C(F)(F)F 225763137 RZMJMRLCLWURGH-UHFFFAOYSA-N 398.431 4.307 0 40 GIAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NC2CCCCC2)n1 226009259 JHEYZFFTXASHRJ-UHFFFAOYSA-N 387.475 4.105 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc(N2CCCCC2)c(Br)c1 226284919 STTCNXRTMPISOI-UHFFFAOYSA-N 379.220 4.355 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 248191557 LMWTYJYVPCZGRO-YCLREWFLSA-N 398.473 4.189 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(C)C)cc2)NC(=S)N1 408605802 GTSWLKNIWOVBIG-FQEVSTJZSA-N 395.528 4.153 0 40 GIAB COCc1cc(C)nc2sc(C(=O)Nc3cc(OC)ccc3Cl)c(N)c12 409063453 LAYMMQKUPDUPAL-UHFFFAOYSA-N 391.880 4.248 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Cl 409074474 LXYSPWCRTGZJFX-JDTFSJQSSA-N 397.880 4.115 0 40 GIAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)cc1 409369022 XULUCSCRJBHTTN-JFJDKTSWSA-N 399.446 4.007 0 40 GIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CC[C@H](c2nccn2C)C1 578202330 FOMIBVZSVBLXCO-MSOLQXFVSA-N 390.487 4.029 0 40 GIAB O=C(CC1CCCCC1)NC1CCC(C(=O)N[C@H]2C[C@H]2Cc2ccccc2)CC1 607575494 WZGHKFPQCSPVRO-KRLBEQFCSA-N 396.575 4.379 0 40 GIAB COc1cc(Cl)ccc1S(=O)(=O)N1CC[C@H](CSc2ccccc2)C1 608044854 SMRZSCAWQCXUMH-AWEZNQCLSA-N 397.949 4.152 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)C(=O)C[C@@H](c1ccc(F)cc1)C3 618257540 ZIJCCVLHTBTMHF-HNNXBMFYSA-N 386.430 4.363 0 40 GIAB O=C(NC[C@H]1CCC2(CCCC2)O1)Nc1ccc2c(c1)CN(CC(F)(F)F)C2 654107477 GOBMRBQPKBGXAP-QGZVFWFLSA-N 397.441 4.178 0 40 GIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)C)cc3N2)cc1 866102 YYUDCEFWKZGONV-ZFWWWQNUSA-N 396.413 4.080 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc2ccccc12 2253792 CFJJOHWVAIJKOS-UHFFFAOYSA-N 379.387 4.124 0 40 GIAB Cc1ccccc1NC(=S)NNC(=S)Nc1cccc(C(F)(F)F)c1 2313127 YXHBZOLLQOUOGZ-UHFFFAOYSA-N 384.452 4.202 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1Cc1ccccc1 2642387 MNUOBZAZPBMFID-MRXNPFEDSA-N 384.549 4.122 0 40 GIAB C[C@@H](NC(=O)c1sc2cc(OC(F)F)ccc2c1Cl)[C@@H]1CCCO1 2790318 QACBCRAKQWVHKH-KCJUWKMLSA-N 375.824 4.453 0 40 GIAB Cc1cc(SCC(=O)OCC(=O)c2ccco2)c(C)cc1Br 3217018 HBBURAYAVNNWIP-UHFFFAOYSA-N 383.263 4.177 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)N(C)C)nc2-c2ccc(C)cc2)cc1 3288472 GZAYQVITTBNDRL-UHFFFAOYSA-N 378.501 4.003 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1nc(-c2ccccc2)cs1 3288607 YFZOMANYEWHMMG-UHFFFAOYSA-N 389.436 4.154 0 40 GIAB CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1 3310985 DKELKMQNSSEVBM-UHFFFAOYSA-N 375.457 4.206 0 40 GIAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1 4302349 FATJHSCHOFPPQA-HNNXBMFYSA-N 394.475 4.008 0 40 GIAB Cc1cc(C)n2nc(SCc3ccc(C(=O)Nc4ccccc4)cc3)nc2n1 4313192 OHLBHJZALJVNJE-UHFFFAOYSA-N 389.484 4.286 0 40 GIAB Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccccc1)C(=O)N2C 4610550 KSLVOBPOQINZFN-HKWRFOASSA-N 393.446 4.211 0 40 GIAB Cc1cccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1C 4857711 HDWHHWCBAQWMFX-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 5047027 NFWVTSRFGHIOTL-UHFFFAOYSA-N 377.492 4.197 0 40 GIAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)Cc1ccccc1 5891247 HRAYLWHZLIBLLK-AWEZNQCLSA-N 386.908 4.060 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 6830467 OGKOCXXAJHOUMC-GOSISDBHSA-N 378.501 4.066 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2cccc(Br)c2)cc1OC 6859835 GCQLGQYDKJWEAF-UHFFFAOYSA-N 378.266 4.129 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 6885817 QOHYNHVXFCCCKX-UHFFFAOYSA-N 390.826 4.322 0 40 GIAB COc1ccc(-c2noc(COC(=O)c3cc4cc(F)ccc4s3)n2)cc1 7166924 JKDDTHFWHZSSRU-UHFFFAOYSA-N 384.388 4.456 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cncn3-c3ccc(F)cc3)sc2c1 7281739 VTRXAPJWYCTDMA-UHFFFAOYSA-N 382.420 4.272 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1 7881441 VCKRAEVJKYLWEP-NVXWUHKLSA-N 399.874 4.124 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccccc3)c2-c2ccccc2)cc1 8022007 MUUSVKWZIXXBJO-UHFFFAOYSA-N 397.438 4.145 0 40 GIAB CCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2C)c(OC)c1 8339152 KSYOSVRZUFOBFK-UHFFFAOYSA-N 384.505 4.143 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c(C)c1 8369057 DEQCWTVTKNOKIA-LICLKQGHSA-N 384.432 4.118 0 40 GIAB C[C@@H](C(=O)c1ccc(OC(F)F)cc1)n1nc(-c2ccncc2)oc1=S 8497226 RKSGWKWOUNRJSS-JTQLQIEISA-N 377.372 4.313 0 40 GIAB O=C(N[C@H](c1ccccc1)C1CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 11214878 IQXZSCPMDCJYLA-RBZOQEBVSA-N 388.511 4.206 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)CN(C)Cc1ccc(C(F)(F)F)cc1 11223826 MMAXOUVFSLDCGA-UHFFFAOYSA-N 392.421 4.125 0 40 GIAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc2c(s1)CCCCCC2 11527930 VLKRMHLLRYTWID-UHFFFAOYSA-N 386.517 4.035 0 40 GIAB COCCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2C1 12442564 DPFPJMCXYRGSKC-UHFFFAOYSA-N 385.847 4.302 0 40 GIAB biogenic O=C(/C=C/c1nc2ccccc2s1)NC[C@H](c1cccs1)N1CCCC1 12815059 VTLACJUJOQLOTL-ZNFPLGDCSA-N 383.542 4.324 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCc4sccc4[C@@H]3c3ccccc3)nc12 13128351 CKCARNDFSPWJSB-QFIPXVFZSA-N 387.508 4.212 0 40 GIAB COc1ccc(SCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1 14183419 VDVBPQBUVKZHLE-UHFFFAOYSA-N 376.566 4.092 0 40 GIAB Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1 17857677 YXQQRNHHNOVZDT-UHFFFAOYSA-N 384.526 4.455 0 40 GIAB Cc1cccc(-c2cc(CNCc3ccc(F)cc3Cl)c3nnnn3c2)c1 19235304 RMHYWGWFJJFIDM-UHFFFAOYSA-N 381.842 4.182 0 40 GIAB C[C@@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1cc(F)cc(F)c1 19574262 DGCWABPBNFCHLV-JTQLQIEISA-N 383.320 4.152 0 40 GIAB COC(=O)c1cccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 20727876 LWLZWILWCPGNIS-OAHLLOKOSA-N 395.484 4.494 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCCC[C@@H]1CCN1CCCCC1 20868973 DMCYYQGXWXLINC-GOSISDBHSA-N 379.342 4.320 0 40 GIAB Cc1c(C(=O)NCc2coc(-c3cccs3)n2)cnn1-c1ccc(Cl)cc1 22517650 SVMJEBAYCHHIMJ-UHFFFAOYSA-N 398.875 4.481 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccccc2O)[C@@H]1c1ccccc1OC 22699107 NQHSDLWJSQFQJT-JTSKRJEESA-N 396.487 4.119 0 40 GIAB CCN1CCc2nc(NC(=O)CCSc3ccc(Cl)cc3)sc2C1 23080744 KCMCRKMAYYCXNQ-UHFFFAOYSA-N 381.954 4.295 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)c1ccc(-c2ccc3c(c2)OCCO3)s1 24022157 WRCOWHIDZLSCPD-UHFFFAOYSA-N 385.470 4.168 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1csc(-c2ccsc2)n1 27256166 WZEPMHIYKWWLDF-UHFFFAOYSA-N 380.498 4.046 0 40 GIAB C[C@H](NC(=O)CSc1cnc2ccccc2n1)c1ccc2c(c1)CCCC2 27544400 HSQSNKNJTZOALB-HNNXBMFYSA-N 377.513 4.478 0 40 GIAB COc1c(Cl)cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1Cl 27593458 UAMLAPZISSTBLH-MRXNPFEDSA-N 385.266 4.174 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1 28292715 LLMXQOKKZGUAAQ-UHFFFAOYSA-N 387.439 4.215 0 40 GIAB Cc1sc(-c2ccco2)nc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 30615520 IWXPEBQPZOTMLM-UHFFFAOYSA-N 399.491 4.199 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1=O)Nc1ccc(Cl)c(Cl)c1 31662712 IRZBURNNFGMEHF-UHFFFAOYSA-N 392.286 4.438 0 40 GIAB CCN(CC)[C@@H](CNC(=O)CCc1c(C)noc1C)c1ccccc1Cl 32316629 PAOKWGRXWBWGBR-IBGZPJMESA-N 377.916 4.077 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32624307 LVGLEUMDDZPDGT-AWEZNQCLSA-N 389.411 4.304 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@H](C)c3nnc(-c4ccccc4)o3)c12 32903466 XFBBADJDIMLSBB-GFCCVEGCSA-N 390.399 4.377 0 40 GIAB O=C(c1ccc(SCc2ccccc2Br)nc1)N1CCCC1 32907411 QQTWLZXKNVOLCS-UHFFFAOYSA-N 377.307 4.372 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)n1nnc(-c2ccccc2)n1 32911273 ZUOYQCZMWZRRJS-JTQLQIEISA-N 395.772 4.212 0 40 GIAB Cc1cccc(/C=C2\C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c1 33462709 JNAQSZAJXIBKFS-MTJSOVHGSA-N 397.430 4.447 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3C)oc2N2CCCC2)cc1 39843918 WCZNDLTVCOZKJG-UHFFFAOYSA-N 382.485 4.391 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccn2)c(Cl)c1 40135524 UDCKGUJDJDFYMD-FQEVSTJZSA-N 386.904 4.454 0 40 GIAB CCCCCc1ccc(NC(=O)C[C@@H]2NC(=O)N(c3ccc(F)cc3)C2=O)cc1 40145013 ZBWSBWHLUPIUBN-IBGZPJMESA-N 397.450 4.012 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(OC)cc2OC)cc1 40285945 IYKONAKFPFZZSY-INIZCTEOSA-N 379.416 4.022 0 40 GIAB O=C(c1ccc(CNc2nccc(C(F)(F)F)n2)cc1)N1CCCCCC1 42107415 IUXVTDCRIINCAE-UHFFFAOYSA-N 378.398 4.124 0 40 GIAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1cc2ccccc2o1 43983269 GJILRJDPKBSKAD-UHFFFAOYSA-N 378.428 4.074 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(COc2ccccc2F)o1)c1ccsc1 47086940 KCXUMADIBIAGDN-KRWDZBQOSA-N 388.464 4.092 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(Cc3ccccn3)C(C)C)c12 48278635 XOPJRWIHBQUDGW-UHFFFAOYSA-N 399.498 4.390 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)c(F)c1 57486596 NKVRTTFCHHECKT-UHFFFAOYSA-N 398.344 4.261 0 40 GIAB CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(-c2cccc(Cl)c2)n1 57527506 YTVGINSGCUEDRK-UHFFFAOYSA-N 399.922 4.133 0 40 GIAB Cc1cc(Br)c(O)c(C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1 65564228 NYRDKZLNKMWJHV-CXAGYDPISA-N 390.277 4.065 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@H]2c1ccc(OC)c2ccccc12 71279507 TUZTVINONYFDFF-KRWDZBQOSA-N 393.443 4.040 0 40 GIAB O=C(CSc1ncnc2c(-c3ccccc3)c[nH]c12)NCc1cccs1 71328126 YMFDYKVUBZEDKL-UHFFFAOYSA-N 380.498 4.095 0 40 GIAB CCCCO[C@H]1C[C@H](N(C)C(=O)c2ccc3c(c2)CCN3C(=O)CC)C1(C)C 72310274 WPHRZCMTNGXULX-PMACEKPBSA-N 386.536 4.042 0 40 GIAB Cc1nc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c(C(C)C)s1 72405519 RXIVOSRUKHDNCL-UHFFFAOYSA-N 375.513 4.108 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cccc(Oc3ccncc3)c2)C(C)C)CC1 79034231 MFKHSANTBABIEB-JOCHJYFZSA-N 381.520 4.360 0 40 GIAB O=C(NCCCn1ccccc1=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1 84606399 UIZDXKOEVXHQSF-KRWDZBQOSA-N 394.302 4.092 0 40 GIAB COc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1C 89591149 CQPQMGHVYJBXCI-MHWRWJLKSA-N 385.466 4.108 0 40 GIAB COc1cccc([C@H](NC2CCC(NC(C)=O)CC2)c2ccccc2Cl)c1 95995559 TUCNBDFKCPAJOY-IRZJEQJZSA-N 386.923 4.475 0 40 GIAB O=C(Nc1ccc(Cl)c(OC(F)F)c1)Nc1ccn(CC(F)(F)F)n1 97164761 PHYILMZUPVPJQW-UHFFFAOYSA-N 384.692 4.344 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cccc(F)c1)C2 100425923 UZWUFBOWNSSYPQ-NHCUHLMSSA-N 382.479 4.150 0 40 GIAB Cc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(Cc4ccco4)c(=N)c32)cc1 101365424 IULNVYCUCVBNKS-HXUWFJFHSA-N 385.423 4.304 0 40 GIAB COc1cccc(NC(=O)[C@@H](OC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 103041164 FRGNHGASDCLPTR-OQRYQMPQSA-N 377.440 4.130 0 40 GIAB CCc1ccc([C@@H]2COCCN2C(=O)/C=C(\C)c2ccccc2OC(F)F)o1 104272139 DDXKEWPGAZYPHP-VSOYFRJCSA-N 391.414 4.447 0 40 GIAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 166024234 BSVAZRSCDNGMCN-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB O=C(c1ccccc1Br)N(Cc1cccs1)C1CCOCC1 206673214 ALRVVSZLKHZAST-UHFFFAOYSA-N 380.307 4.332 0 40 GIAB COc1cc(CNC(=O)COc2cccc3ccccc23)ccc1OC(C)C 218911113 ZTSDMJCEJJLYQW-UHFFFAOYSA-N 379.456 4.331 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 219323870 PIGMHJJNMUUDJD-GOSISDBHSA-N 391.895 4.264 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 222902886 AHHHTSOBKDLKFZ-INIZCTEOSA-N 385.489 4.177 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 222922638 XULWCXBVVCPVRR-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2CC)cc1 223837616 AQSNMYFYSQYCLX-NHCUHLMSSA-N 392.528 4.479 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 224142276 HWRQAWATVSQPHZ-UHFFFAOYSA-N 394.707 4.313 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224928784 SCMNMXHBFBBESF-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225452859 AKGRQFXOPZQCBG-QHCPKHFHSA-N 394.559 4.222 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225727664 JUFAEYUOFVMMBL-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB NC(=O)/C=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1 226341125 CEHZCQGFIXIAHC-SNAWJCMRSA-N 384.632 4.319 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1 260781582 TWIDZZDPIISSGL-IPHXSNPTSA-N 390.512 4.470 0 40 GIAB CC(=O)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408671222 TVCSTADDAJMPLH-CYBMUJFWSA-N 392.238 4.155 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3cc(F)ccc3Oc3ccccc3)C2)n1 520261960 OECHYCMMVIQXMN-CQSZACIVSA-N 382.395 4.331 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](c3ccsc3)n3nc(C)cc3C)oc12 575614388 RHSMONCNKIXNKA-QGZVFWFLSA-N 395.484 4.336 0 40 GIAB CCc1cnc(CCNC(=O)N2CCO[C@H](c3cccc(Cl)c3)[C@H]2C)s1 660766187 GARKHQNGEDVUGD-ACJLOTCBSA-N 393.940 4.073 0 40 GIAB Cc1ccc(S(=O)(=O)Cc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 1252847836 CMXMRXIQWFADDW-UHFFFAOYSA-N 382.363 4.038 0 40 GIAB CCCCCOc1ccc(CN[C@@H]2CC(=O)N(c3c(F)cccc3F)C2)cc1 1560420574 IKCAZZNZCJLUPN-QGZVFWFLSA-N 388.458 4.429 0 40 GIAB CC(C)c1ccc(CN2CCC[C@@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1 1615128433 JSNWGMJKQNEBDN-XMMPIXPASA-N 396.506 4.347 0 40 GIAB O=C(NCc1ccccc1)c1nc2c(s1)CCN(CC1CCCCC1)CC2 2055793289 LQDRFXREFAALKU-UHFFFAOYSA-N 383.561 4.054 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 835238 MUGJLLIGXGVTGB-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 2919619 VOZLONXOFFUSDO-IRXDYDNUSA-N 384.281 4.199 0 40 GIAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(C(F)(F)F)ccc1Cl 3246659 SMDOWBTZXIKGSF-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3483298 RPZMZWLFXDTWPU-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)cc1 3485992 PQNHPADDPPXZRF-UHFFFAOYSA-N 383.498 4.113 0 40 GIAB COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccccc2F)cc1 3582538 ZXVHDHHCXMZQDM-FQEVSTJZSA-N 381.476 4.438 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN=C1SCc1ccccc1F 4120538 PGYVITXIXBBKOS-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB CC1(C)[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC[C@]1(C)C(=O)O 4558248 MERRTABSCVMATK-MLGOLLRUSA-N 375.799 4.320 0 40 GIAB N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(=O)O 5049520 GYNSTRCJYLZSGY-FQEVSTJZSA-N 381.472 4.263 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2)cc1 5179964 ADXQCLYTPDNLTO-CABCVRRESA-N 392.528 4.493 0 40 GIAB COc1ccc(CCNC(=O)COc2ccccc2Cc2ccccc2)cc1 5673964 JMNONODJDDFSIM-UHFFFAOYSA-N 375.468 4.024 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1 6235296 AXKKKTHCGPJWGZ-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 6290018 BXWIMHKCXLQQIW-UHFFFAOYSA-N 396.830 4.249 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(Br)c2)N3)C1 6349168 KIFDWMQURDDGGH-OAHLLOKOSA-N 392.322 4.318 0 40 GIAB Cc1cc(C)n2c(SCC(=O)c3cc(C)n(CCC(C)C)c3C)nnc2n1 6790816 OLDPKKCVJRIPIX-UHFFFAOYSA-N 385.537 4.181 0 40 GIAB CCc1ccc2oc(C(=O)N3CCC(Cc4ccccc4)CC3)cc(=O)c2c1 6811294 DPZSRZCZSNCEIC-UHFFFAOYSA-N 375.468 4.450 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 6861298 MXKRZOWGJWTDEI-UHFFFAOYSA-N 383.860 4.432 0 40 GIAB CCN1C(=O)N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 6951109 GUALIYAFJGHECJ-DEDYPNTBSA-N 390.414 4.471 0 40 GIAB CN(Cc1ccccc1F)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 6978611 PXBAJUORLURISK-UHFFFAOYSA-N 397.519 4.273 0 40 GIAB Cc1ccc(C(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)N1CCCCC1 7406923 IQNJICWVTBGHEF-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ncc(-c3ccccc3)o2)cc1 7801898 ACTCNWGAWLBRNT-UHFFFAOYSA-N 392.455 4.112 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 8246047 CBCXNYVKOUFCOS-CYBMUJFWSA-N 395.261 4.162 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1C 8291562 YRZSCJMDWHLBGK-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)c1 8394968 JPXTYPSAYPJKIK-JOCHJYFZSA-N 390.439 4.484 0 40 GIAB COc1ccc(-c2nnc(SCc3cn4cccc(C)c4n3)o2)c(OC)c1 8425317 ADRYVECXVPAMTP-UHFFFAOYSA-N 382.445 4.002 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C)c(C)c4)ccc1c23 8715827 POUPMCUQIMDLTC-UHFFFAOYSA-N 380.469 4.238 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H](NCc2cn3ccccc3n2)c2ccccc2)c1 8724077 XZTFSSPLOMOFNK-HSZRJFAPSA-N 384.483 4.421 0 40 GIAB COc1ccc(OCCN(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1 8767705 QZJULWKHPWMJIL-UHFFFAOYSA-N 390.483 4.312 0 40 GIAB Cc1ccccc1OCC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1 8903730 SUGUYFQIFOEJMY-UHFFFAOYSA-N 384.457 4.187 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 9012230 BLFIQRZQAKXGBY-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB CCc1ccc(OCC(=O)Nc2nnc(/C=C/c3ccc(OC)cc3)s2)cc1 9356713 VBBMRBPHXURSPR-MDWZMJQESA-N 395.484 4.297 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 9646309 VHOZQBZAGMBHSV-UHFFFAOYSA-N 395.889 4.451 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)NCCSCc1ccccc1Cl 9694917 YDPSTSQOAXMOJR-UHFFFAOYSA-N 390.357 4.346 0 40 GIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc3ccccc3c2)C1=O 10109311 ZRZLWTUTCPEDNT-DEOSSOPVSA-N 398.418 4.236 0 40 GIAB Cc1ccc(CCCNC(=O)c2ccccc2I)c(C)c1 10294482 JVTRZPFNWQQFDB-UHFFFAOYSA-N 393.268 4.271 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 10967866 APZQYZSOHXTYRK-INIZCTEOSA-N 379.481 4.248 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 11914164 LTKUDLOIDQLMEC-CQSZACIVSA-N 399.422 4.461 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3c(C)cccc3C)n2)cc1 12441112 AJSUKAHVFOWXTC-UHFFFAOYSA-N 375.472 4.254 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1C(C)(C)C)c1ccc(-n2ccnc2)cc1 12549794 PLMDJZMCTNTRAX-QGZVFWFLSA-N 377.488 4.426 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@@H](c1ccccc1)c1cccs1 12794205 GPXNSRZIYQUWSY-ICSRJNTNSA-N 394.521 4.457 0 40 GIAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccc2c(c1)OCCCO2 12803343 MAKJIQHMYQZTOX-JOCHJYFZSA-N 394.496 4.227 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1 12885855 NCCFIBAZYOZAOW-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB Cc1nc(C)c(-c2nnc(SCc3nc(-c4ccsc4)no3)o2)s1 13010408 FCILINYYBWBFIT-UHFFFAOYSA-N 377.476 4.214 0 40 GIAB C[C@@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc(F)c(F)c1 13049442 VRZKVISUPBNHFW-CYBMUJFWSA-N 399.397 4.371 0 40 GIAB C[C@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13596766 OCVIWFTWHXETLP-ZFGGDYGUSA-N 384.435 4.128 0 40 GIAB CC(C)n1nnnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 14128565 UYIAFYVUHJMSJD-IBGZPJMESA-N 377.473 4.452 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 15389504 PXPCNQYBNOKXSB-SNVBAGLBSA-N 391.290 4.443 0 40 GIAB CCOc1ccc(NC(=O)CN(Cc2ccc(OC)cc2)C2CC2)cc1OCC 16354905 PWABTJKUTXVDRP-UHFFFAOYSA-N 398.503 4.096 0 40 GIAB COc1ccc(CCN2Cc3cc4ccc(C)cc4nc3OC2=O)cc1OC 19234305 RJRRLXUETCQZRM-UHFFFAOYSA-N 378.428 4.118 0 40 GIAB CC(C)Nc1n[nH]c2nc(C3CCN(C(=O)C(C)C)CC3)cc(C(F)(F)F)c12 19745070 USYMADSMFSAJJJ-UHFFFAOYSA-N 397.445 4.159 0 40 GIAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc21 19820275 HRUYFVLNPHOYLI-UHFFFAOYSA-N 399.516 4.464 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)N(C)c3ccccc3)o2)c1 19928375 PADSAZVMPNRROM-UHFFFAOYSA-N 383.473 4.021 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1OCC 20048862 UCRQYBDNQQYDHD-GOSISDBHSA-N 375.440 4.097 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1C 20456333 OVBVZMZGGJYEEQ-GOSISDBHSA-N 380.488 4.336 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1nc(-c2cccs2)no1 24577272 SUTOZYNBSOXJTI-CYBMUJFWSA-N 385.489 4.179 0 40 GIAB COc1ccccc1[C@H](NC(=O)Nc1cccc2ccccc12)c1nccn1C 25073394 TWCZWWHKCIIATE-NRFANRHFSA-N 386.455 4.493 0 40 GIAB O=S(=O)(c1cccc(Br)c1)N1CCC[C@H]1c1ccc(F)cc1 25372741 IOBSIHUOQQQZFE-INIZCTEOSA-N 384.270 4.114 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc(OC(F)(F)F)cc2)C2CC2)c1 25804366 LXAQEPKDFAQXRI-UHFFFAOYSA-N 395.377 4.407 0 40 GIAB COc1ccc(OC)c(CN(C(=O)COc2ccc3ccccc3c2)C2CC2)c1 25804594 UCDYARILIDKMCA-UHFFFAOYSA-N 391.467 4.427 0 40 GIAB CC(C)c1ccc([C@H](NCC(=O)NC(=O)NC2CCCC2)c2cccs2)cc1 30505713 JGLYHWLQGPNTON-NRFANRHFSA-N 399.560 4.319 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2cccc(Cl)c2)c(OC)c1 32744738 USNBBBTVKAQVRJ-GOSISDBHSA-N 375.852 4.100 0 40 GIAB Cn1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1=O 32764521 OQTLXBSJKGKFGG-UHFFFAOYSA-N 386.285 4.129 0 40 GIAB CC(=O)N1CCc2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc21 38709466 AGMIDHFXAYSBDR-UHFFFAOYSA-N 384.435 4.472 0 40 GIAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)c2ccc(F)cc2Cl)cc1 40009879 SQBBEHJGBYOMRV-GOSISDBHSA-N 393.842 4.301 0 40 GIAB COc1ccc(NC(=O)N[C@@H](C)c2cccc(Br)c2)cc1OC 40097621 RYEPDJWFVJTFAA-NSHDSACASA-N 379.254 4.349 0 40 GIAB CC1(C)CC(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)CC(C)(C)N1 41095432 HUWVXFBIQUKLST-UHFFFAOYSA-N 399.771 4.234 0 40 GIAB O=C(NCc1ccc(F)cc1F)c1cc(-c2ccc(Br)cc2)[nH]n1 44838915 PKYWVPKEXAAQRF-UHFFFAOYSA-N 392.203 4.047 0 40 GIAB CCCOc1cc2c(cc1CN(C)Cc1nc3cc(Cl)ccc3[nH]1)OCO2 53536566 ABXOTVFIWKVJPF-UHFFFAOYSA-N 387.867 4.366 0 40 GIAB CCN(C(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(C)c1=O)c1ccccc1 57527964 HAPZZYYRXBJDOM-UHFFFAOYSA-N 395.890 4.234 0 40 GIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(Cl)c1 58151984 MHUBHYRVWALPKX-UHFFFAOYSA-N 397.828 4.120 0 40 GIAB CN(CC(=O)OC(C)(C)C)C(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1 60344556 DUAPVXRYGYCKFF-UHFFFAOYSA-N 385.426 4.317 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349486 FWDYAKVFMOFGOG-IBGZPJMESA-N 389.474 4.155 0 40 GIAB COc1ccc2c(CC(=O)N3CC[C@@H](OCCCc4ccccc4)C3)coc2c1 79024688 DLWGIEDGAWTZLB-OAQYLSRUSA-N 393.483 4.234 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 95482430 JJRYKHOFHGNALM-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB Cc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)cc(C)c1OCc1ccccn1 96305521 LCYFDFGMSQSPMM-FYJGNVAPSA-N 384.435 4.088 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)c1ccccc1)C2 100426107 IAIQCCASIVSDII-PMACEKPBSA-N 377.488 4.342 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)CC1 100763576 YWWMOTARMYVPMU-WOJBJXKFSA-N 388.571 4.398 0 40 GIAB COc1ccc(/C=C/c2nnc(N)o2)cc1OCc1ccc(F)cc1Cl 216906980 BCTJPIVRQXNUPJ-XVNBXDOJSA-N 375.787 4.202 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc(CN2CCCCCC2)cc1 219963960 DCOHXIDWOSTMHP-UHFFFAOYSA-N 390.487 4.043 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cnc(-c4ccccc4)nc3C)CC2)c1C 222559360 ZIPDDMIYXBQEDC-UHFFFAOYSA-N 386.499 4.031 0 40 GIAB O=C(CSCc1ccccc1F)Nc1ccccc1C(=O)N1CCCCC1 222703646 HJKCKXJAVNMZFF-UHFFFAOYSA-N 386.492 4.324 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 222803221 OUORUKOTYWWAAR-RTBURBONSA-N 393.468 4.032 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223871433 QKQODWNXHDRISX-SFHVURJKSA-N 384.495 4.010 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(C)C 223969459 QGCZUWZLNHVKTD-UHFFFAOYSA-N 391.533 4.101 0 40 GIAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C 224563094 JRTNXSTVAQSRED-RTWAWAEBSA-N 392.528 4.223 0 40 GIAB O=C(NCc1cccc(CN2CCCCC2)c1)C1(c2ccccc2)CCOCC1 224700886 CAWAMKHONWVZPM-UHFFFAOYSA-N 392.543 4.037 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1C1CCCC1 225006522 QPNSQEJTUMLRCJ-RTWAWAEBSA-N 389.528 4.182 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)cc1I 225034441 IKYSRYSESBZIKS-GFCCVEGCSA-N 395.240 4.099 0 40 GIAB COc1cccc(CCCNC(=S)Nc2ccc(Br)cc2)c1 225552640 ILUPFMBSZAFFCU-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225658157 QXYHQSMPYYKJGT-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OC(C)C)c(C(=O)OCC)c1)C1CC1 225857955 NPPPXQHYMVECCR-OAQYLSRUSA-N 377.481 4.184 0 40 GIAB Cc1cc(N)cc(Br)c1NC(=O)Cc1ccc(Br)cc1 226755920 DJFPCHXKKJSPRV-UHFFFAOYSA-N 398.098 4.283 0 40 GIAB Cc1noc(C)c1-c1ccc([C@@H]2CCCN2C(=O)Cc2ccccc2F)nc1 257257638 KQMMFTWKSAPNCZ-FQEVSTJZSA-N 379.435 4.399 0 40 GIAB Cc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)c1 257298893 RNSHNRNBHQQBPI-IBGZPJMESA-N 381.520 4.425 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1c2ccccc2C[C@H]1C 260743596 MMNUGYOSXMYOAB-MOPGFXCFSA-N 392.543 4.290 0 40 GIAB Cc1cc(CN2CC[C@H](OCc3c(C)noc3C)C2)c(OC(F)F)cc1C 585084588 JMFUXTFEDSBGGK-KRWDZBQOSA-N 380.435 4.301 0 40 GIAB O=C(N[C@H]1CCC12CCOCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 585410024 YVNDMLSLHMURKZ-ZDUSSCGKSA-N 381.316 4.413 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCOC3)C1 622845757 ONTHCQDZIONXAU-HZPDHXFCSA-N 399.512 4.114 0 40 GIAB CC(C)c1nc2ccccc2n1C1CN(C(=O)c2ccc(Cn3ccnc3)cc2)C1 1888994949 VEPCXSOEVBVHSO-UHFFFAOYSA-N 399.498 4.102 0 40 GIAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 678426 ZOLUQOJVDNFGRV-KCRWFKQWSA-N 395.458 4.482 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccc(C)cc3)no2)C1 1363450 OMNUZNSAJVMYHH-QGZVFWFLSA-N 377.444 4.073 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1 1508179 OLNTWBZUKIVTES-UHFFFAOYSA-N 391.246 4.098 0 40 GIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)C(=O)O 2197327 PHDJUNBRRZVRNM-NSHDSACASA-N 392.546 4.407 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(NC(C)=O)cc2)cc1 2275365 LHNJWBIVSYIFQE-JOCHJYFZSA-N 387.439 4.425 0 40 GIAB COc1ccc(-c2c(NC(=O)C(C)C)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2338313 QQLSINUCXALBLC-UHFFFAOYSA-N 391.471 4.119 0 40 GIAB CC[C@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1 2457400 GENAWVOEGWVITF-OAQYLSRUSA-N 385.533 4.013 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(F)cc1F 2626026 XIGSGPITJHPXTG-UHFFFAOYSA-N 378.429 4.291 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1 2722879 OBUIYYDEAPWALU-UHFFFAOYSA-N 390.251 4.468 0 40 GIAB O=C(O)c1sccc1Oc1ccccc1NS(=O)(=O)c1ccccc1 3997511 FWBZQXRKTJYPRH-UHFFFAOYSA-N 375.427 4.039 0 40 GIAB Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1 4148133 OJXJQTYJEHSYJL-UHFFFAOYSA-N 396.541 4.149 0 40 GIAB Cc1ccc(Cl)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 4292222 RCBJKFYDCSAPHT-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB Cc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12 4851772 UBOCLTHJPBLAHX-UHFFFAOYSA-N 378.247 4.073 0 40 GIAB O=C(Nc1ccc(Cl)cc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1 4854906 PHCLQHQEKPEQRY-XMHGGMMESA-N 377.831 4.145 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(F)cc3)n2)c(C)c1 5137636 SLOVEZVEXCQBNZ-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)C1 5209208 CREIBSUUCYJWLC-HNNXBMFYSA-N 386.565 4.130 0 40 GIAB Cc1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccccc1 5394687 AMTBNLLQHDKPRB-UHFFFAOYSA-N 388.290 4.313 0 40 GIAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C(C)(C)C)cc2)cc1 5784951 XPTCBSCENIUTTO-FQEVSTJZSA-N 393.487 4.259 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(F)cc1)c1ccccc1 6128531 BEORCUPXPJCLGU-INIZCTEOSA-N 392.430 4.334 0 40 GIAB COc1ccc(NC(C)=O)cc1NCC(=O)Nc1ccccc1-c1ccccc1 6553656 XFESFUNOFLSIMF-UHFFFAOYSA-N 389.455 4.371 0 40 GIAB CCn1c(SCC(=O)c2cc(F)ccc2F)nnc1-c1cccc(OC)c1 6602633 YJBPSIGGWIBHNQ-UHFFFAOYSA-N 389.427 4.227 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(O)c1 6743299 QIUPJJVZHZYECD-OAQYLSRUSA-N 377.444 4.060 0 40 GIAB CCSc1nnc(NC(=O)c2sc3cccc(F)c3c2COC)s1 6789297 ZOHDOAPLEHVDTH-UHFFFAOYSA-N 383.495 4.403 0 40 GIAB CCCNc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)oc2ccccc12 6914053 KYTLUTAUVOLWKB-UHFFFAOYSA-N 392.864 4.069 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N[C@H](c2ccc(C)cc2)c2cccs2)c1 7702458 DTCNQJYXSFBGNO-HXUWFJFHSA-N 385.510 4.327 0 40 GIAB CCOc1ccc(OCCNC(=O)c2cc(Br)ccc2Cl)cc1 7899546 MHBDRNQSUGIBLE-UHFFFAOYSA-N 398.684 4.310 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c1 8118069 CDVGJWHLWFQXDE-OJWOGGGRSA-N 381.863 4.001 0 40 GIAB COc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)c1 8394969 JPXTYPSAYPJKIK-QFIPXVFZSA-N 390.439 4.484 0 40 GIAB Fc1ccc(-n2c(CN3CCCCC3)nnc2SCc2ccccn2)cc1 8746835 HWADWAIBEDMLHP-UHFFFAOYSA-N 383.496 4.080 0 40 GIAB O=C(NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccccc1 8904146 NOSAAVKIXLQXGR-UHFFFAOYSA-N 382.485 4.303 0 40 GIAB COC(=O)c1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1C 8940668 HUCONPSOTUVAQW-UHFFFAOYSA-N 392.440 4.067 0 40 GIAB O=C(Cc1ccc(Br)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 9060488 YGCDZSNPUPNYPK-KRWDZBQOSA-N 384.277 4.232 0 40 GIAB COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 9303708 CZWWHJXUCPWDFX-UHFFFAOYSA-N 396.516 4.320 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 9376888 FKUMMIOGNFZOGF-HNNXBMFYSA-N 392.528 4.079 0 40 GIAB CC(C)c1csc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)n1 9378291 OKJLTTSHSYSTOJ-UHFFFAOYSA-N 383.502 4.378 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(F)c(F)c1 9423688 OEVXCDCMCKEBJC-HXUWFJFHSA-N 380.350 4.465 0 40 GIAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C)cc2)n2ncnc2N1 9584290 LEPGFLCQTBUSRD-SFHVURJKSA-N 379.851 4.168 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(CSc3ccccc3)s2)cc1 9668501 IXOOCHRCCMSCMP-UHFFFAOYSA-N 385.514 4.410 0 40 GIAB C[C@@H](CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)NC(=O)c1ccccc1 10080390 KRCFEJGMMMBCSJ-BTYIYWSLSA-N 396.487 4.301 0 40 GIAB O=C(NC1CCCCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10329879 IRTNBZIKMBVXGB-UHFFFAOYSA-N 386.517 4.330 0 40 GIAB O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1cc(Cl)cc(Cl)c1 12561091 GJTOCUFEKJJBNH-UHFFFAOYSA-N 380.256 4.251 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1coc(-c2cccs2)n1 12735026 KEFRFKZTBZQZNS-UHFFFAOYSA-N 392.484 4.195 0 40 GIAB Cc1ccc(CCC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1Cl 12782379 KXHJFZYKGTUFLL-UHFFFAOYSA-N 385.891 4.408 0 40 GIAB CN(C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1ccccc1 12975832 CNKGOZKLCFHTBO-UHFFFAOYSA-N 399.512 4.214 0 40 GIAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccc2ncsc2c1 12993868 OFLZMXOYNKYOKT-UHFFFAOYSA-N 375.457 4.092 0 40 GIAB Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2 13657804 LFDZJBGVJFAMNB-HNNXBMFYSA-N 392.798 4.124 0 40 GIAB COc1ccc(CCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 13676703 BOMOYYZKSOPIQJ-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB COc1cc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)cc(OC)c1 13992656 BBZXDSMTVOPIOU-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB C[C@H]1CC2(CCCC2)N2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3cc(F)cc1c32 14162450 CNURCIJOVMUACZ-ZAMGYDSWSA-N 391.446 4.001 0 40 GIAB CCc1ccc(-c2nc(C)c(C(=O)O[C@H](C)C(=O)Nc3cc(C)no3)s2)cc1 14572856 UTMNDQMEYPVOPZ-CYBMUJFWSA-N 399.472 4.161 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(OC)cc2)o1 15881445 PSSBQLUGBARHES-UHFFFAOYSA-N 390.443 4.291 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1F 18236616 CRXXLOPASNPFKE-INIZCTEOSA-N 378.234 4.385 0 40 GIAB COc1cc(CN[C@H](Cc2ccsc2)c2ncccc2C)cc2c1OCO2 19237636 QKFBXFCISPJMHI-QGZVFWFLSA-N 382.485 4.262 0 40 GIAB Cc1ccccc1OC1CCN(C(=O)c2nc3cc(Cl)ccc3n2C)CC1 19663223 SGBJEOBCXMOWBD-UHFFFAOYSA-N 383.879 4.219 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(CC)cc3)o2)cc1 20197164 FOKOAMJQTAYXAY-UHFFFAOYSA-N 397.500 4.352 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1cccc(OC)c1 20456507 GYTNGTRHARALNX-MGPUTAFESA-N 384.476 4.020 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)cc1Cl 20733995 VIRFWAKOQNWHTP-MRXNPFEDSA-N 396.834 4.384 0 40 GIAB CCN(C(=O)CC[C@@H]1Cc2ccccc2NC1=O)C12CC3CC(CC(C3)C1)C2 22475389 YHPLUFOAASYUSL-GXYHREHHSA-N 380.532 4.395 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)cc2)n1 24226110 IBYTUNNGFYONFD-UHFFFAOYSA-N 399.498 4.006 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](C)n2cc(C)nc2C)sc2c1CC[C@H](C)C2 24762318 FSXMNEHSJGMBFW-AAEUAGOBSA-N 389.521 4.063 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2cccnc2Sc2ccccc2)c1 26499655 PDMALBDKSCHVPZ-UHFFFAOYSA-N 382.416 4.411 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)NCC2(c3ccccc3)CC2)n1 26686883 QVTBQQUCDKBIEF-UHFFFAOYSA-N 379.485 4.132 0 40 GIAB Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)Nc1ccc(Br)cc1 28236427 DEVSZRQJVNFHBT-SECBINFHSA-N 390.203 4.248 0 40 GIAB CCn1nc(C)cc1NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1 28241627 YALRJSWZTGCQMV-UHFFFAOYSA-N 377.803 4.428 0 40 GIAB O=C1CCc2cc(C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)ccc2N1 32865697 PUGDZZKRWJXDHL-UHFFFAOYSA-N 382.423 4.138 0 40 GIAB Cc1cc([C@@H]2CCCN2S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)on1 32932906 DCWYXWAZEHUSCY-ZDUSSCGKSA-N 389.304 4.432 0 40 GIAB O=C(CCc1nc2ccccc2[nH]c1=O)Nc1ccc(OCc2ccccc2)cc1 32973891 WUDHMLSGNWOOPS-UHFFFAOYSA-N 399.450 4.073 0 40 GIAB COc1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc3c2CCCC3)c1 35311989 GHFLYTSZJMJGOT-NRFANRHFSA-N 393.487 4.209 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCOc2cc(C)cc(C)c2)cc1OC 40062106 UPVZITPAPASHOQ-FQEVSTJZSA-N 383.488 4.453 0 40 GIAB Cc1cccn2c(NC(=O)c3cn(-c4ccccc4)nn3)c(-c3ccccc3)nc12 40073766 SZNPAYATQNQBBB-UHFFFAOYSA-N 394.438 4.143 0 40 GIAB O=C(NCc1ccc(N2CCCCCC2)nc1)c1ccccc1Br 40122089 CITYSMIQJCBSNF-UHFFFAOYSA-N 388.309 4.155 0 40 GIAB O=c1cc(-c2ccncc2)nc2n(Cc3ccccc3Cl)c3ccccc3n12 40484703 PWFJBSRAHIVHSF-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccnc1Nc1cccc(F)c1 45009485 ODODAIDLMVFLRR-UHFFFAOYSA-N 379.391 4.378 0 40 GIAB CCCN1COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc3c2C1 54313663 XGUWUJLRAVGEGH-UHFFFAOYSA-N 395.455 4.348 0 40 GIAB biogenic CCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2ccsc2c1=O 57425193 PZHIRTAQKDOFHY-UHFFFAOYSA-N 387.530 4.216 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)COc1ccccc1C(F)(F)F 58327489 XKTULURHTPXUJY-UHFFFAOYSA-N 377.322 4.081 0 40 GIAB O=C(CCOc1ccc(F)cc1F)Nc1ccc2c(c1)OC1(CCCC1)O2 65553073 NNCYNFSSRURXEE-UHFFFAOYSA-N 375.371 4.414 0 40 GIAB C[C@@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)cc1F 69737554 JGZYHWIKTIWDSW-NXEZZACHSA-N 394.472 4.012 0 40 GIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)C2CCCC2)CC1 72362464 IQUSAXSPPCVRJE-UHFFFAOYSA-N 381.476 4.174 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1CC(C)C 72370400 TWWCVPQUHFCSSB-KRWDZBQOSA-N 388.577 4.331 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 77099766 QCMKTDPMZQYGKN-UHFFFAOYSA-N 383.492 4.251 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)cc1OC 79501358 SCQLDVONQVVWGW-LJQANCHMSA-N 396.472 4.017 0 40 GIAB Cc1cc2occ(CC(=O)NCCC(=O)Nc3ccc(F)cc3)c2cc1Cl 80343859 RKMRAVFBNRMNAJ-UHFFFAOYSA-N 388.826 4.221 0 40 GIAB Cc1cccc(OC(F)F)c1NC(=O)C1CCN(c2ccc(Cl)cn2)CC1 84219717 IFLAJCWTHOLRBC-UHFFFAOYSA-N 395.837 4.500 0 40 GIAB O=C(c1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CCOC2)sc2c1CCC2 84392567 AMMGKPWHPCHKLC-LBPRGKRZSA-N 375.877 4.096 0 40 GIAB O=C(N[C@H]1CCCc2occc21)c1nc(C2CC2)n(-c2ccccc2Cl)n1 84514960 ROSXRYXDFPSPFQ-HNNXBMFYSA-N 382.851 4.199 0 40 GIAB O=Nc1c(Br)cc(N2CCOCC2)cc1NCc1ccccc1 85408942 FLOJMYHODUGPNG-UHFFFAOYSA-N 376.254 4.296 0 40 GIAB FC(F)(F)c1cccnc1-n1ccc(NCc2ccc(-n3ccnc3)cc2)n1 89774280 SCGRMJSPTPTNFL-UHFFFAOYSA-N 384.365 4.084 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96234469 VAMKTLJYDZMBNO-MRXNPFEDSA-N 385.489 4.313 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1F)C2 100425876 BTNFOFOUMKTVOJ-RTBURBONSA-N 382.479 4.150 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)c1ccc(F)cc1)C2 100426123 KQNRMNZGMDYGGU-PMACEKPBSA-N 395.478 4.482 0 40 GIAB O=C1C[C@@H](Sc2ncc(C(F)(F)F)cc2Cl)C(=O)N1c1ccccc1 100911862 ZKKLJQVGBDRBND-GFCCVEGCSA-N 386.782 4.178 0 40 GIAB COc1ccccc1[C@H]1C=C(c2ccc(-c3ccccc3)cc2)Nc2nnnn21 101214311 YUFNNXJQYLRDJY-OAQYLSRUSA-N 381.439 4.405 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1CCN(c2ccccc2)C1 106670451 FRFUOSKJBLIGOX-OAHLLOKOSA-N 381.863 4.312 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505269 ATMNTQKZVKBPQK-VQTJNVASSA-N 377.517 4.032 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223706729 KIZVARQNBDRTEY-PGRDOPGGSA-N 398.522 4.480 0 40 GIAB S=C(NCc1ccc(Cl)cc1)Nc1ccc(Sc2ncccn2)nc1 223931247 ALSCAOWBXSAPQJ-UHFFFAOYSA-N 387.921 4.163 0 40 GIAB CCC(CC)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224236566 BIBWNWGNDNESBX-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C 224261214 NXBQXGWAARKKDP-UHFFFAOYSA-N 392.455 4.098 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(C)c1 224390534 ROOSPAPYAUYADU-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225000174 LHFRRUBZHPPMBB-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cccs1 225137850 PSFITZPGPRGCDI-UHFFFAOYSA-N 380.716 4.379 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1C 225577231 UTIIDNBIGPPHOX-KRWDZBQOSA-N 384.501 4.370 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@H](c2ccc3c(c2)OCO3)C1 225677728 NWVLRJKTDXQMIH-INIZCTEOSA-N 391.389 4.383 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1 225753190 TVSGSYNUDDCWFG-KRWDZBQOSA-N 389.499 4.143 0 40 GIAB CCCO[C@]1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCC[C@H](C)C1 225911738 HGWRMTNBXIGUBQ-HRAATJIYSA-N 378.513 4.119 0 40 GIAB O=C(O)/C=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 226333518 VVJCOUOYFRRRFS-XBXARRHUSA-N 398.171 4.107 0 40 GIAB O=C(CSc1ccc(Cl)cc1)n1nnc2cc(Br)ccc21 226359666 VGHFGJJIAXPXHK-UHFFFAOYSA-N 382.670 4.280 0 40 GIAB O=C(c1ncccn1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257223089 DVVFLLXVFRWZDL-QGZVFWFLSA-N 382.851 4.076 0 40 GIAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)c3snnc3C)C2)n1 257309090 TZMWRDWGEDHGCY-QGZVFWFLSA-N 378.501 4.237 0 40 GIAB C[C@@H](CNCc1cc(O)cc(C(F)(F)F)c1)c1nc(-c2ccccc2)no1 570249727 CKRSTAQWTYRYMI-LBPRGKRZSA-N 377.366 4.354 0 40 GIAB COc1cccc(-c2noc(CN(Cc3ccc(F)cc3)C3CCOCC3)n2)c1 585082925 SZOFNICZWWYILL-UHFFFAOYSA-N 397.450 4.066 0 40 GIAB COCC1(C2CCC2)CN(C(=O)N[C@H]2CCc3c2ccc(Cl)c3Cl)C1 664111686 VSSFLZQAPVRNCK-INIZCTEOSA-N 383.319 4.439 0 40 GIAB C[C@H](c1ccccc1)N1CCC(NC(=O)c2cccc(N3CCCC3)c2)CC1 668831734 OGVYERYHNIRXTJ-LJQANCHMSA-N 377.532 4.242 0 40 GIAB CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3cccc1c32 1548338287 BQTVUAMPVGZXEG-JOCHJYFZSA-N 376.481 4.162 0 40 GIAB Cc1cc(C)cc(-c2cc(NC(=O)CCc3nc(-c4ccccc4)no3)n[nH]2)c1 1631036801 VSHHLRPCTVLEAQ-UHFFFAOYSA-N 387.443 4.315 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC[C@@](O)(COc2ccccc2)CC1 2037913093 QHQFGDUZBJNVDA-FQEVSTJZSA-N 393.405 4.142 0 40 GIAB CCN(c1cccc(C)c1)S(=O)(=O)c1cnc(Cl)c(Br)c1 703776 ZMXXXAPVOIBLOS-UHFFFAOYSA-N 389.702 4.021 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 869915 DHDJFVCMAQKTHL-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)c1 894675 BVOGAQJTGSGOKJ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1302506 MUWHNPDFMKQFOD-HNNXBMFYSA-N 386.542 4.326 0 40 GIAB CCCCSc1nc(NCCO)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2413003 NXBDXWXBTDPZTE-SFHVURJKSA-N 381.567 4.229 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccn(COc2c(F)c(F)cc(F)c2F)n1 2786664 QAANWSLRJUXBCY-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB COc1cc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc(OC)c1OC 3592165 SGWJRKTUDBJYEU-UHFFFAOYSA-N 386.473 4.202 0 40 GIAB Cc1cc(Br)cc(Cl)c1OCC(=O)NCCc1ccccc1 3606085 MXBLBNGDOBQZOD-UHFFFAOYSA-N 382.685 4.149 0 40 GIAB COc1ccccc1C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 4305493 QRGSXJQOBZPDTA-IBGZPJMESA-N 378.497 4.291 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(Cl)cc2)N3)C1 4524980 QUSGGLMPKFVUIT-OAHLLOKOSA-N 391.880 4.345 0 40 GIAB CC(=O)Oc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1 4673535 ORQUDUXPKOYOLQ-UHFFFAOYSA-N 389.367 4.174 0 40 GIAB CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N[C@H](C)c1ccccc1 4785291 BHDQMHLGBMKUSG-CXAGYDPISA-N 391.500 4.254 0 40 GIAB O=C(CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12)NC1CC1 4936744 SOMXNEOKLUQXGC-UHFFFAOYSA-N 393.556 4.468 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O 5183310 SPQDRLBYUNFIDU-CQSZACIVSA-N 390.468 4.028 0 40 GIAB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2)no1 5246659 FZDODMRRAXERBR-FQEVSTJZSA-N 386.407 4.456 0 40 GIAB O=C(C[S@](=O)Cc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 5249084 WPBJNUQZZDZLOZ-DEOSSOPVSA-N 375.799 4.246 0 40 GIAB Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1 6623420 XIBBDHXCILZOTH-UHFFFAOYSA-N 383.425 4.286 0 40 GIAB Cc1c(C(=O)NC[C@@H](c2ccco2)N(C)C)oc2cc(Br)ccc12 6744528 FXKUAUJZLBMHTG-AWEZNQCLSA-N 391.265 4.129 0 40 GIAB COc1ccc(NC(=O)COCc2cc(-c3cccs3)on2)cc1Cl 6876571 XXJBPKXEBHXHTF-UHFFFAOYSA-N 378.837 4.220 0 40 GIAB Cc1ccc(-n2c(SC[C@H]3CC3(Cl)Cl)nc3ccccc3c2=O)nc1 6985177 UDGCSAZFGJAHRQ-GFCCVEGCSA-N 392.311 4.375 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCc1nc(-c2ccccc2Cl)no1 7073621 HPBAXFZKAAMHAY-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB CC(=O)c1ccc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1 7096580 GGACQDWMPBCZCL-NRFANRHFSA-N 383.444 4.374 0 40 GIAB biogenic O=C(c1cnc2ccccc2n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 7784785 SQMZQBWLRWSSDQ-CQSZACIVSA-N 390.468 4.065 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(Cl)c1 7939894 UOVJCHCSSSZJSN-UHFFFAOYSA-N 396.668 4.460 0 40 GIAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c1 8197703 SGAPDJGNHJUDPL-HIGJEIRPSA-N 386.561 4.437 0 40 GIAB C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(F)cc1 8668022 ARWLAGLNXCKDGN-HNNXBMFYSA-N 388.398 4.443 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)c4cc5ccccc5o4)o3)oc12 9167816 WAYGHLCAFLWWCR-UHFFFAOYSA-N 375.340 4.490 0 40 GIAB Cc1cccc(NC(=O)Nc2nc(C(=O)NCCc3ccccc3)cs2)c1 9318550 VUVIIFQXNPBHNK-UHFFFAOYSA-N 380.473 4.068 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 10112453 TVXWTLCEJUYQRG-INIZCTEOSA-N 392.480 4.079 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2Sc2ccccc2)c1 10314841 MTVOCKFIMLKVFQ-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB CCCCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 11565901 LUJFRNSEZXWFDP-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB CCCN1CCCc2cc(CCNC(=O)COc3ccc(Cl)cc3)ccc21 11612959 HPPUGOUKTAVIKW-UHFFFAOYSA-N 386.923 4.240 0 40 GIAB CCOc1ccccc1NC(=O)CSc1n[nH]c(/C=C/c2ccccc2C)n1 12844617 YEZCXUPOLXILRG-OUKQBFOZSA-N 394.500 4.413 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1oc2ccc(OC)cc2c1C 12872916 AEGAXMIANWOLPN-UHFFFAOYSA-N 395.415 4.445 0 40 GIAB CCOCc1c(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)oc2ccccc12 12938031 PZVRANVBHIEFOS-HNNXBMFYSA-N 390.443 4.041 0 40 GIAB COc1cccc(-c2nc(CC(=O)/N=c3\[nH]c4ccccc4s3)cs2)c1 13690120 CSWNCZVFQJXVRL-UHFFFAOYSA-N 381.482 4.032 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14002857 WVWATXTUJKBQCZ-UHFFFAOYSA-N 380.488 4.283 0 40 GIAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(-c3cccs3)nc21 15842256 YWKCXPVBYBODAG-UHFFFAOYSA-N 375.457 4.422 0 40 GIAB Cc1csc(=O)n1CCC(=O)N[C@@H](c1ccc2c(c1)CCC2)c1cccs1 16499259 PDJOAMMKVPNEDM-FQEVSTJZSA-N 398.553 4.064 0 40 GIAB Fc1ccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 17078270 GCAJBBMFYMNCHI-UHFFFAOYSA-N 383.414 4.364 0 40 GIAB CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)C4CC4)CC3)noc2n1 19452118 GEIKMAGBCDAJPM-UHFFFAOYSA-N 381.398 4.481 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)C2CC2)C1 19578758 HVCYPDVBJLVLNR-RUZDIDTESA-N 390.527 4.003 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)N1CCC(COc2ccc(Cl)cc2)CC1 19660719 CPOLAIHGITYEHY-UHFFFAOYSA-N 397.906 4.467 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(C(=O)O)c1O 20144688 JZJYXLJVFSKEOJ-SECBINFHSA-N 384.215 4.112 0 40 GIAB COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(Cc1ccccc1)C2 21264268 JVZMRYGPOUJAJU-UHFFFAOYSA-N 386.517 4.078 0 40 GIAB Cc1c(O)ccc2c(CSc3nnc(Cc4ccccc4)o3)cc(=O)oc12 21329187 FVEMJJIQKQHZSQ-UHFFFAOYSA-N 380.425 4.073 0 40 GIAB CC(C)[C@@H](C)NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 23994034 DPGHNXPDIFFMIM-SSDOTTSWSA-N 375.115 4.079 0 40 GIAB C[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1Cl 24557515 BTZIFRYNHIJAIA-GFCCVEGCSA-N 388.254 4.030 0 40 GIAB Cc1csc2nc(CN3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12 24831499 HFLNNBBWJLISGJ-MRXNPFEDSA-N 396.541 4.401 0 40 GIAB CCOc1ccc(NC(=O)c2c(N)c(C(=O)c3ccccc3)n3ccccc23)cc1 27526383 FJKRGZCXLPCXOK-UHFFFAOYSA-N 399.450 4.404 0 40 GIAB Cc1cccnc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1 27970126 DNKCSCRVAMSGMZ-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 32314135 DKJRULROSJURRY-UHFFFAOYSA-N 398.459 4.441 0 40 GIAB O=C(CN1CCSc2ccccc21)N1N=C(c2ccco2)C[C@@H]1c1ccco1 32510708 KTCKBQCLOXVPFV-QGZVFWFLSA-N 393.468 4.163 0 40 GIAB Cc1nc(NCc2ccccc2C(F)(F)F)c2nnn(Cc3ccccc3)c2n1 35314873 QBDOUZOOJJLQFR-UHFFFAOYSA-N 398.392 4.209 0 40 GIAB COc1ccc2[nH]cc(C(=O)CN3CCN(c4cc(Cl)ccc4C)CC3)c2c1 35941570 VYGMYZVFDYUYAS-UHFFFAOYSA-N 397.906 4.143 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(C(=O)c2ccccc2)CC1 36171688 YQDUBVJATLTELR-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB Cc1cc(C(=O)Nc2nn(C)c(C)c2Cl)c2c(-c3ccc(F)cc3)noc2n1 36617375 DAWQAPPOBUQOQJ-UHFFFAOYSA-N 399.813 4.285 0 40 GIAB CC(C)N(C)Cc1ccccc1CNC(=S)NCCSc1ccccc1 36847574 KVCZRSRNUNYCCE-UHFFFAOYSA-N 387.618 4.283 0 40 GIAB COc1ccc(CCCNC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 44907127 BYNYCXHSQDLJRT-IBGZPJMESA-N 380.532 4.290 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@@H](COCc2ccccc2)C1 49031816 BCOPCUFAAJSDTD-MRXNPFEDSA-N 397.899 4.097 0 40 GIAB CCCn1c(=O)c(C(=O)Nc2ccc(OC)c(Cl)c2)c(O)c2sccc21 49409539 MJHIPGNHSYLHMF-UHFFFAOYSA-N 392.864 4.093 0 40 GIAB C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)NC1CCC2(CC1)OCCO2 53952424 XRNXWHXBMWNCMN-LLVKDONJSA-N 390.332 4.276 0 40 GIAB Cc1c(C(=O)NC2CCN(Cc3ccncc3)CC2)sc2cccc(F)c12 57166208 FFJXPSOYTVVLRP-UHFFFAOYSA-N 383.492 4.138 0 40 GIAB Cc1sc(NC(=O)[C@@H](C)OC[C@H]2CCCCO2)nc1-c1ccc(F)cc1 58024069 QHBYHIADJNEKQW-MLGOLLRUSA-N 378.469 4.170 0 40 GIAB Cc1cccc(C(=O)N[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 69055502 KZGGVMFXGWUMCL-QWHCGFSZSA-N 379.287 4.298 0 40 GIAB O=C(NCc1nc(-c2ccccc2)cs1)c1ncoc1CCC(F)(F)F 72305409 JIRFGPDNFUUDAR-UHFFFAOYSA-N 381.379 4.223 0 40 GIAB CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C(C)C)cc2)cc1OCC 72330902 OCXLKKNXFBFMIA-UHFFFAOYSA-N 399.487 4.332 0 40 GIAB Cc1cccc(-c2cccc([C@H]3CCCN(CC(=O)Nc4ccccn4)C3)n2)c1 72349540 NCQGFYFUAYCHSL-FQEVSTJZSA-N 386.499 4.270 0 40 GIAB COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccco2)c1 79112451 IDMNYYUKBHSETM-FQEVSTJZSA-N 376.412 4.288 0 40 GIAB CC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1Cl 84456906 VZHLPQWLNRSDLB-FQEVSTJZSA-N 397.947 4.198 0 40 GIAB COCc1c(C(=O)NCc2nc3ccccc3n2C)sc2cccc(F)c12 89749719 WWNXONJXPWYHDG-UHFFFAOYSA-N 383.448 4.004 0 40 GIAB O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc3ccccc3c(Cl)n2)C1 95396745 SOUYWLAMNYVINV-MRXNPFEDSA-N 384.842 4.428 0 40 GIAB CCn1nc(C)cc1C(=O)Nc1ccc(CN(C[C@@H]2CCCCO2)C(C)C)cc1 95461572 JFELAJBOBUEQRZ-NRFANRHFSA-N 398.551 4.243 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1cc2c(c3ccccc3n2C)n1CCOC 96037226 GHQFPVVJXCZMGL-UHFFFAOYSA-N 389.499 4.442 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1C 102593470 FIUGBMJCXXPKLD-SNHGZMDHSA-N 389.451 4.058 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 102660185 PDHWRSYNYBHHKB-VFNWGFHPSA-N 390.418 4.491 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)cc1C 136689637 IATJKFOFAGLGEU-RVHYNSKXSA-N 388.467 4.257 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C 222678924 MZYIYAUOFPBYOK-LJQANCHMSA-N 380.532 4.260 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)CC1 222839316 GCYMWOIGVXQWIW-UHFFFAOYSA-N 390.483 4.330 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccccc1C 223133212 KCSZJGUEPHHMHO-HXUWFJFHSA-N 396.531 4.096 0 40 GIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCC(C)C)c1ccccc1 223549034 CJSTUTZZDAFROH-HSZRJFAPSA-N 396.531 4.337 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223882340 CDWNWOLZYGXWRM-UXHICEINSA-N 378.501 4.226 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224180764 MVIPFJQXZWCSES-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)c1 224527809 SYTNSRVPSKBZMT-RTWAWAEBSA-N 392.528 4.223 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](C)CC(C)(C)c2ccccc2)c(C)c1 224576312 VIWZBXALAIOFBP-QGZVFWFLSA-N 375.534 4.347 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224995916 AQQFJYKDYWMTIM-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc21 225379387 SQRNFPKLPQYXFJ-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225534412 SDTFKMFWQRAJRU-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1)C1CC1 225724170 GXQVJLNGDVMJGC-QHCPKHFHSA-N 388.552 4.331 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1 226351150 ZSALOTAWRHBPPB-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB CC(C)(C)SCCNC(=O)CSCc1ccccc1Br 408920620 KMXDRWXLQDCLDG-UHFFFAOYSA-N 376.385 4.330 0 40 GIAB O=C1N/C(=C\c2ccccc2OCc2ccccc2)C(=O)N1C1CCCCC1 409078023 GLUNZOQFPGMPIZ-HKWRFOASSA-N 376.456 4.491 0 40 GIAB C[C@]1(CCC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)CCC(=O)N1 544334341 LQEYTKHTEDHDCI-NRFANRHFSA-N 395.484 4.476 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](c3cccs3)n3nc(C)cc3C)oc12 575609839 ICEOUBPZGGVBGG-INIZCTEOSA-N 395.484 4.336 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@H](O)c1ccc(-c2ccco2)cc1 585148054 BGJHPMDTPGPJAC-KRWDZBQOSA-N 386.835 4.464 0 40 GIAB O=C(Nc1nc([C@H]2CCCN2Cc2ccccn2)cs1)c1ccc(F)cc1 585295237 REIBEGHDROPCLP-GOSISDBHSA-N 382.464 4.267 0 40 GIAB COc1c(F)c(F)cc(C(=O)N[C@@H](c2cccs2)C2CCOCC2)c1F 1565523782 VUOQCJPNMGCEHY-MRXNPFEDSA-N 385.407 4.072 0 40 GIAB CC(C)C[C@H](CNC(=O)c1ccc2c(c1)OC(F)(F)O2)CC(=O)OC(C)(C)C 1615610845 OPPUJAJYTHKLQE-ZDUSSCGKSA-N 399.434 4.132 0 40 GIAB C[C@H](CNS(=O)(=O)c1sc2ccccc2c1Cl)N(C)c1ccccc1 1661648058 JCMIMBXUBMEHEZ-CYBMUJFWSA-N 394.949 4.358 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)s1)c1ccc(OC(F)(F)F)cc1 1775968357 CQJWXYOFYPZNAB-CYBMUJFWSA-N 397.374 4.370 0 40 GIAB CCCCOC(=O)c1ccc(-n2c(SCC)nc3ccccc3c2=O)cc1 1889218354 JQMBNIFJFBOBEE-UHFFFAOYSA-N 382.485 4.455 0 40 GIAB O[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242684 IASKWWLLJGOBJN-MQFRRQCYSA-N 391.490 4.133 0 40 GIAB CC[C@H]1CCc2nc3sc(C(=O)NCCc4ccccc4)c(N)c3cc2C1 661739 UKCMMFROTOGWQE-AWEZNQCLSA-N 379.529 4.366 0 40 GIAB Cc1ccc(C(=O)N[C@H](SC2=NCCS2)C(Cl)(Cl)Cl)cc1 973549 DKCHKANGCGBTEO-LLVKDONJSA-N 383.753 4.257 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CC(=O)N(c2ccccc2)C1 1102505 XXWQVQMCEALPFR-NSHDSACASA-N 382.769 4.350 0 40 GIAB CC(=O)Oc1ccc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c1C 2144680 UDTDPUNJRKKIRE-UHFFFAOYSA-N 380.396 4.082 0 40 GIAB biogenic COc1ccc(-c2noc(CCCC(=O)Nc3cccc(C)c3)n2)cc1OC 2345067 VZAXCERDRBPHHW-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc(Br)cc1Cl)c1ccccc1 2636039 ARNAZASXQYUBMH-INIZCTEOSA-N 395.684 4.309 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)N(c2ccc(C)cc2)C1=S 2785805 UUVMNCQNAXPYFV-PDGQHHTCSA-N 382.485 4.007 0 40 GIAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nc2n1 3322818 LQTVHBIZXJWWCY-SNVBAGLBSA-N 396.303 4.167 0 40 GIAB Cc1nc(NC(=O)COC(=O)c2ccc3ncsc3c2)c(Cl)cc1Cl 3395309 RXMXTYUEJRSEAH-UHFFFAOYSA-N 396.255 4.102 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1F 3398389 KOBCRVXWTOLVPS-UHFFFAOYSA-N 377.359 4.434 0 40 GIAB CC1=C(C(=O)O[C@H](C)C(C)(C)C)[C@H](c2cccc(Br)c2)NC(=O)N1 4113604 WNLJWEPIEFUHGN-ABAIWWIYSA-N 395.297 4.055 0 40 GIAB CCOc1ccc(CC(=O)N2CCN=C2SCc2cccc(Cl)c2)cc1 4120631 MLMWYGRBSRGSDA-UHFFFAOYSA-N 388.920 4.413 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]c2=O)cc1 4320275 LQNARSUCARODKM-UHFFFAOYSA-N 385.423 4.241 0 40 GIAB COc1cc2cc3c(N)c(C(=O)N4CCCCCC4)sc3nc2cc1OC 4848868 MORPHUOKWUWGGD-UHFFFAOYSA-N 385.489 4.065 0 40 GIAB CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)N1CCCC[C@H]1C 4857763 PRPYAZDCDNQJQP-CQSZACIVSA-N 388.533 4.308 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2F)cc1 5186748 PZJAICDTVUSXJY-RRPUWOKSSA-N 383.463 4.343 0 40 GIAB O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(OCc2ccccc2)cc1 5458115 YPAUNGFSEFEBBL-UHFFFAOYSA-N 390.468 4.268 0 40 GIAB CN(C(=O)COC(=O)COc1ccc(Nc2ccccc2)cc1)C1CCCCC1 6319922 GJXUSPTYMMMISB-UHFFFAOYSA-N 396.487 4.143 0 40 GIAB O=C(Nc1ccccc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 6343749 OUVPCMJTHBPJBI-NRFANRHFSA-N 396.443 4.445 0 40 GIAB O=C1CCCC[C@H]1Sc1nnc(N2CCCC2)n1-c1ccccc1Cl 6994241 LEFQOTACLKCEIV-MRXNPFEDSA-N 376.913 4.125 0 40 GIAB Cc1nnc2c(N3CCCCCC3)nc3ccc(C(=O)c4ccccc4)cc3n12 7504028 XNHLXDYCLQZOFY-UHFFFAOYSA-N 385.471 4.197 0 40 GIAB COc1cccc(Cn2nc(C)c(/C=C/C(=O)N3CCCCCC3)c2Cl)c1 7754170 OMPLAAUEOWMYDK-ZHACJKMWSA-N 387.911 4.318 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc2cc(Cl)ccc2o1 7808036 PLESPCLJTORNDU-UHFFFAOYSA-N 389.791 4.142 0 40 GIAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C2CCC2)nc1C 7814468 NNRXKMGCMYZEHQ-UHFFFAOYSA-N 376.453 4.101 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCc1cccc(Cl)c1 7985656 XPNXZCMTWJZEIQ-UHFFFAOYSA-N 393.870 4.309 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)Cc3coc4ccc5ccccc5c34)cc2NC1=O 8014573 YDLBMFPXMNYQOM-ZDUSSCGKSA-N 386.407 4.487 0 40 GIAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)c1cc(Cl)c2c(c1)OCO2 8134245 NRTZKFCKCONYIZ-UHFFFAOYSA-N 398.831 4.092 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(C2SCCS2)cc1 8313843 KIZPQFILLBOYJX-UHFFFAOYSA-N 390.505 4.015 0 40 GIAB Cc1csc(-n2c(C)cc(C3=NN=C(NCc4ccco4)SC3)c2C)n1 8316637 BOXUTFZHGIJXCP-UHFFFAOYSA-N 385.518 4.049 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnnn1C1CC1)c1ccccc1 8344668 LTYWVYINZRVJLL-LJQANCHMSA-N 375.457 4.206 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3)cc2c1 8578629 JOGZRUOPAFVZSH-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB COc1cccc(-n2cnnc2SCC(=O)c2cc(C)n(C(C)C)c2C)c1 8747661 IXDCGIJWFHAOKF-UHFFFAOYSA-N 384.505 4.250 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCCCSc1ccccc1 8852683 NTHHMVAEDYUEKN-UHFFFAOYSA-N 399.512 4.109 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 10469431 YNWXDMGHEGVEKV-IFXJQAMLSA-N 375.852 4.304 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(CCC3CCCC3)n[nH]2)c1C 12104945 UHFVEQYCVGEPRZ-CQSZACIVSA-N 388.537 4.439 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(-c3cccnc3)n2)C1 12119345 FBPARXLDSAWYOO-SFHVURJKSA-N 392.890 4.141 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)ccc21 12596853 CIBIYAKULGEJIC-GFCCVEGCSA-N 391.393 4.054 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)C(c1ccccc1)c1ccccc1 12731425 GKRKKIWEYHUVHX-UHFFFAOYSA-N 398.506 4.371 0 40 GIAB CCc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1 12942509 WODUATOGQDXRAM-UHFFFAOYSA-N 377.444 4.063 0 40 GIAB Cc1ccccc1N1C(=O)/C(=C\c2csc(Br)c2)NC1=S 12982845 KKOVIRAZYOPQCJ-IZZDOVSWSA-N 379.304 4.081 0 40 GIAB O=C(/N=c1/[nH]c2ccccc2s1)c1ccc2nc(-n3cccc3)sc2c1 13693734 VEUSTKVUDYZZRZ-UHFFFAOYSA-N 376.466 4.371 0 40 GIAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1 13718525 MDTLFNUSDOUHMY-NRFANRHFSA-N 396.450 4.153 0 40 GIAB CCOc1ccccc1OCC(=O)N1CCC(c2nc3ccccc3s2)CC1 14390088 UOWPASJSUILAQY-UHFFFAOYSA-N 396.512 4.480 0 40 GIAB Cc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCCC[C@H]2C)cc1 16695271 JDMLSEFXCVJYPS-GOSISDBHSA-N 377.488 4.325 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)cc1F 17121073 NRCCVFYZQUOSKT-UHFFFAOYSA-N 390.484 4.226 0 40 GIAB Cc1ccc(OCc2nc(CC(=O)NCCc3ccc(F)cc3)cs2)cc1 18185255 GLZAEEXBAKTWRK-UHFFFAOYSA-N 384.476 4.071 0 40 GIAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1 18209847 BDBQDRWVUVQCIA-GJZGRUSLSA-N 396.413 4.080 0 40 GIAB COC(=O)c1c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)sc(C)c1C 18947256 OYMSYUBWPSLZMP-UHFFFAOYSA-N 399.472 4.081 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 19081957 JPPYRTFLYWLVLC-GHTZIAJQSA-N 383.511 4.336 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1ccc(C)s1 19217066 NOJJELCEMASBPW-VWPQPMDRSA-N 396.556 4.456 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)C2CC2)C1 19578761 HVCYPDVBJLVLNR-VWLOTQADSA-N 390.527 4.003 0 40 GIAB CN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19589597 VQMODHUCRKEWPJ-JOCHJYFZSA-N 390.527 4.003 0 40 GIAB Cc1cccn2cc(C(=O)N(Cc3ccccc3)[C@H]3CCOC(C)(C)C3)nc12 19665492 LYAYQQOGHUUORV-IBGZPJMESA-N 377.488 4.243 0 40 GIAB Cc1nccn1[C@H](C(=O)NCc1cccc(N2CCCCC2)c1)c1ccccc1 19718831 UWHBDEDFJARLCQ-QHCPKHFHSA-N 388.515 4.088 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1cc(C(=O)O)cc(Cl)c1OC 20139167 BAOCREYRTRGTRZ-UHFFFAOYSA-N 385.803 4.461 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2cc(C(=O)O)ccc2C)c(Br)c1 20144423 ORYJWKXBLMUZSN-UHFFFAOYSA-N 392.249 4.090 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N(C)C)cc1 21805453 ABUOYKGUDWOJQM-LJQANCHMSA-N 399.878 4.036 0 40 GIAB O=C(c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1)N1CCCCC1 26505578 DTMRKEZFRBFMII-UHFFFAOYSA-N 395.480 4.234 0 40 GIAB CCCCOc1cccc(C(=O)Nc2nonc2-c2ccc(OC)c(C)c2)c1 27664365 LZJYXGQZPLNLSW-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB O=C(CCC(=O)N1CCCc2ccccc21)Nc1nc2ccc(F)cc2s1 27985456 NYRQIRDBUHUUHW-UHFFFAOYSA-N 383.448 4.134 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ccccc12 31903949 ZPQDMAFULXQOHL-UHFFFAOYSA-N 385.441 4.128 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2F)c1[C@@H]1C(=O)Nc2ccccc21 32071684 OAAUYIZPTUXRQD-GOSISDBHSA-N 394.402 4.008 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104827 LDJNMJUIQVWPEF-GDZNZVCISA-N 388.512 4.265 0 40 GIAB COc1cccc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1 36446905 OZCXAAWQFWRQSR-FQEVSTJZSA-N 384.526 4.404 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@H](C)c2ccccc2C)c1 37218977 LHYHSINTGNPXLN-DYESRHJHSA-N 382.504 4.027 0 40 GIAB COc1ccc([C@H]2CCCCCN2C[C@H](O)COc2ccc(C(C)=O)cc2)cc1 40013629 DULHVLGCGBGJSU-XUZZJYLKSA-N 397.515 4.255 0 40 GIAB CC(=O)NCCc1ccc(C(=O)c2cc3cc(Br)ccc3o2)cc1 40024857 FXGPQSUMUYWGSQ-UHFFFAOYSA-N 386.245 4.105 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1ccc(C(F)(F)F)cc1 43874178 YRJFWNVUZDNCDH-GFCCVEGCSA-N 391.393 4.480 0 40 GIAB Cc1ccc(-c2noc(CSc3nc(O)cc(-c4ccncc4)n3)n2)cc1C 44169504 BJGBEKOVPSCGJC-UHFFFAOYSA-N 391.456 4.203 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2SC(C)C)c(OC)c1OC 45416845 ATQPUQSZDHSXSJ-UHFFFAOYSA-N 375.490 4.143 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)N[C@@H](C)c2ccc(OC)c(F)c2)cc1 48065831 RUTNZYPDWOJZSK-GMMCIKNFSA-N 386.423 4.293 0 40 GIAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 55053287 POAZUQUOHLLTBG-OAHLLOKOSA-N 384.501 4.051 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)n[nH]2)cc1 57477245 OWDUCJACSFJWTD-UHFFFAOYSA-N 376.243 4.322 0 40 GIAB CCCN(CC(F)(F)F)C(=O)c1c(C)nn(Cc2ccc(F)cc2)c1Cl 59252856 VFPYXOHLBQRRDQ-UHFFFAOYSA-N 391.796 4.447 0 40 GIAB Brc1cccc(-c2noc(Cc3nnc(-c4ccccc4)o3)n2)c1 65185338 PIBRFYUQMFVYSA-UHFFFAOYSA-N 383.205 4.140 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1Cc1ccccn1 67259369 MMWCPRMERQCCOH-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB Clc1cccc(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c1 67285265 BZYGGDACEJPZNW-UHFFFAOYSA-N 395.919 4.438 0 40 GIAB CN1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)Cc2ccccc21 68858137 POHPURKSYVHAGH-UHFFFAOYSA-N 376.435 4.057 0 40 GIAB CCc1ncc(CN2CCC[C@@H](c3cccc(-c4ccc(OC)cc4)n3)C2)cn1 72350252 RZAUYLRRJJOYJW-HXUWFJFHSA-N 388.515 4.489 0 40 GIAB Clc1ccccc1OCCc1cc([C@H]2CCN(Cc3cccnc3)C2)n[nH]1 72378126 NFIVVNNHTDIBSQ-KRWDZBQOSA-N 382.895 4.069 0 40 GIAB CCCc1ncc(CN2CCCC[C@H]3CN(C(=O)CCC4CCCC4)C[C@H]32)cn1 72399169 KRVDVWRCUWFHDG-FCHUYYIVSA-N 398.595 4.212 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2ccsc2)CC1 77099792 PQCSKXDECLDUON-UHFFFAOYSA-N 375.437 4.335 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)N[C@@H]1CCSc2ccccc21 84579035 BQZUIINSPWGXNS-CVEARBPZSA-N 396.434 4.275 0 40 GIAB O=c1c(Cl)c(N[C@H]2CCc3ccccc3C2)cnn1-c1ccc(F)cc1F 84581802 UUOKWVLBBUKBGS-HNNXBMFYSA-N 387.817 4.134 0 40 GIAB Cc1c(C(=O)NCC2CCN(c3ccncc3)CC2)oc2ccc(Cl)cc12 95459031 UKXOVIXBOYWDRJ-UHFFFAOYSA-N 383.879 4.436 0 40 GIAB O=C(Nc1ccccc1Cc1nc(-c2ccco2)no1)c1noc2c1CCCC2 96357889 RADSMBIVZDVZKG-UHFFFAOYSA-N 390.399 4.040 0 40 GIAB COCCOc1ccc(NC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)cn1 97251100 PBZITVMXJZHKRC-KRWDZBQOSA-N 393.487 4.387 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1F 100426440 CUURXHWXZMAGCM-QZTJIDSGSA-N 395.478 4.482 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1C 136689702 IATJKFOFAGLGEU-LPTQZCDUSA-N 388.467 4.257 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccccc3C(C)C)n2)cc1 219300097 YLUHQXAJFKFYIU-MRXNPFEDSA-N 379.460 4.252 0 40 GIAB Cc1ccc(N2CCC(C(=O)NCCSCc3ccccc3F)CC2)cc1 219861373 GZUSCNAGFYEIEX-UHFFFAOYSA-N 386.536 4.400 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223726150 RJRNSKUFDZHOCM-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB Cc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)Nc1ccccc1 223939903 JHRKCWZAXCFQIK-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)CCc1ccc(OC)c(C)c1)CC(C)(C)O2 223987594 JMLCRPFTEHVXHL-LJQANCHMSA-N 383.488 4.363 0 40 GIAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 223999745 BKEJRYDMMORIEA-QZTJIDSGSA-N 395.509 4.357 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1C 224302920 CDUNROUZDPMGKF-LJQANCHMSA-N 398.522 4.175 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1 224604051 ICFLKRZUHFZNLS-HSZRJFAPSA-N 392.543 4.138 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COC)c2)cc1 224690188 URJYBNNQMYRMLJ-UHFFFAOYSA-N 385.460 4.441 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108755 GAAYBRUUQPFYBL-KRWDZBQOSA-N 384.501 4.496 0 40 GIAB COc1ccc(CSCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 225402205 ONDLXQPGSUEWHQ-UHFFFAOYSA-N 385.514 4.394 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)C(C)C 225410661 XBSDOUJABYJZAL-UHFFFAOYSA-N 392.546 4.421 0 40 GIAB CC1CCN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)CC1 225437490 KJKHNKGKESNKFH-UHFFFAOYSA-N 375.582 4.416 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@@](O)(c2ccsc2)c2ccco2)cc1 253472371 LXKWDNACSHWROR-OAQYLSRUSA-N 385.485 4.186 0 40 GIAB O=C(c1ccccn1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257214246 CLFJCTFHIDMKQE-INIZCTEOSA-N 381.863 4.334 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@H]21 257222948 DVGIRBJIDIHTQW-KONPQCLYSA-N 375.465 4.019 0 40 GIAB CCCOc1ccccc1-c1cc(C(=O)N2CCC[C@]3(C)NCCCC[C@H]23)[nH]n1 257243223 IFYCBJPWHRDLHX-GMAHTHKFSA-N 396.535 4.002 0 40 GIAB CC[C@@H](CO)NC(=O)C1(Cc2ccc(-c3cc(C)cc(C)c3)cc2)CCOCC1 257344036 ZVMMDSJREUSTHU-QHCPKHFHSA-N 395.543 4.197 0 40 GIAB COc1ccc(-n2ccc([C@@H]3[C@@H](c4ccccn4)N=C4S[C@H](C)CN43)c2)cc1 260786520 XXXCVYINRMRJNP-IPHXSNPTSA-N 390.512 4.470 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)NC3CCCC3)sc2n1 408620209 LBRMSUSFSFAIAN-UHFFFAOYSA-N 376.551 4.076 0 40 GIAB CC(C)(C)NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973685 ONJWBJBOQBWEPI-OAQYLSRUSA-N 382.529 4.032 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Cl 409074476 LXYSPWCRTGZJFX-SCVIVROUSA-N 397.880 4.115 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@H]2c2nnc(CC(F)(F)F)o2)c2c1CCC2 520970718 GPCCKQRZBYNITA-INIZCTEOSA-N 393.409 4.339 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 524731302 RZGJENDNOSHPQS-VKUXKFIQSA-N 384.951 4.304 0 40 GIAB biogenic CC(C)CCn1nc(CNC(=O)N2CCC(c3ccon3)CC2)c2ccccc21 585094468 LAXDPJJUZFAPPN-UHFFFAOYSA-N 395.507 4.160 0 40 GIAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC(C)=O 630517 ZOPGETMJOIMPAW-UHFFFAOYSA-N 380.396 4.375 0 40 GIAB biogenic CCOc1cc(Cl)c(NC(=O)c2cccc(OC)c2OC)cc1OCC 634153 QMGQJRRTFOXOON-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 796389 OYCJHXAGYLITOM-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB CCOc1cc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OCC)c1OCC 812111 VYHAKHXOSQECTN-UHFFFAOYSA-N 397.427 4.241 0 40 GIAB O=C(O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865750 KTHZXXAWCVRFKJ-IYSWYEEDSA-N 396.188 4.066 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C(=O)NCCC(C)C)ccc2Cl)cc1 1017199 JFLPMDPLQJFKEW-UHFFFAOYSA-N 388.895 4.306 0 40 GIAB COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2N)cc1 1789733 UKWPQTIFEHDROR-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)c4ccccc4)nc(N)c23)C1 2347917 SBQRUNZONRDNLH-LBPRGKRZSA-N 398.557 4.153 0 40 GIAB O[C@H](CNCCNc1cccc2ccccc12)COCc1ccc(Cl)cc1 2631329 RQOBEEQQMRKWKC-HXUWFJFHSA-N 384.907 4.072 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3ccccc3c2=O)cc1 2691879 JFVVMLITWLQGRH-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H](C)O[C@@H](C)C3)cccc2c1=O 3415837 GJTBQDYNKOQTIJ-GJZGRUSLSA-N 377.440 4.018 0 40 GIAB CC(=O)c1ccccc1NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 3596871 RLVKWAILCNEZBH-UHFFFAOYSA-N 390.226 4.157 0 40 GIAB COc1ccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1OC 4072061 HYCSFNDZAVZQHW-UHFFFAOYSA-N 399.516 4.275 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)c1 4120616 AHEQVBURHIDUOT-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)cc1 4644546 RSDQHWCPHFZJJL-AQTBWJFISA-N 381.428 4.227 0 40 GIAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 4885990 GZEMZGFSTVNJRC-IHWFROFDSA-N 379.504 4.402 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(Cl)c3)CC2)cc1 4888656 LRZZXPDOOJUUPD-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccco1 5219789 MFMLCGJUFQUOGF-IBGZPJMESA-N 393.345 4.410 0 40 GIAB CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 5259615 MUZCPZZLEPUORO-UHFFFAOYSA-N 383.835 4.213 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 5560281 DOFFUCZFSOCNRS-INIZCTEOSA-N 376.243 4.260 0 40 GIAB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccco1 5561865 KKFDCDGRHWRAJJ-ZWKOTPCHSA-N 385.427 4.270 0 40 GIAB CCCOc1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1OCC 6465859 NDVNUCFDXTUEQC-CQSZACIVSA-N 396.443 4.029 0 40 GIAB COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc2ccccc2c1 6551210 WQRMHNPBFXQVGH-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB C[C@@H](CNC[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 6584700 VVXCFBGYBYNXQB-WMZHIEFXSA-N 394.540 4.100 0 40 GIAB O=C(CCSc1ccccc1)NCc1cc(Cl)c2c(c1)OCCCO2 6847175 OTJXYGQIVVJIEU-UHFFFAOYSA-N 377.893 4.300 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)n1C 6851466 VVLIIJLCPWUIOD-GOSISDBHSA-N 396.516 4.012 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)[C@@H]1COc2ccccc2O1 6882379 PGNUIZWNZDDQMQ-SFTDATJTSA-N 379.843 4.386 0 40 GIAB COc1ccccc1N(CC(=O)c1ccc2c(c1)OCCO2)C1=NCCCCC1 7276456 WJLANGOWDOEEDJ-UHFFFAOYSA-N 394.471 4.128 0 40 GIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1 7387945 WTQOCCGLNPNWKL-NTEUORMPSA-N 391.515 4.033 0 40 GIAB COc1cc(C)ccc1OCC(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 7778938 WGLFXWHTEVXJFM-SCUMNGBJSA-N 386.488 4.100 0 40 GIAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)CCc1ccsc1 8133202 FKBVPKKRVITEDQ-UHFFFAOYSA-N 378.910 4.253 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 9137463 CHAAYQIUIQNRNX-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB COCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1ccco1 9421601 GNDVGHNZZCPGLV-UHFFFAOYSA-N 378.432 4.140 0 40 GIAB Cc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)on1 9469143 PMCWJCULRJKEKE-IBGZPJMESA-N 388.471 4.092 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9754232 IWFHHAHUINDFAV-MRXNPFEDSA-N 391.298 4.162 0 40 GIAB Cc1ccc([C@@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2cccs2)cc1 9897152 NRZHDSSYQZKLRT-GHTZIAJQSA-N 393.512 4.062 0 40 GIAB Cc1cc(C(=O)Nc2nc(-c3ccc(NC(=O)CC(C)C)cc3)cs2)on1 9935337 LDHVBCPYQZGUMQ-UHFFFAOYSA-N 384.461 4.343 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1Cl 10543364 LFAZLNUNLILSJJ-UHFFFAOYSA-N 397.924 4.047 0 40 GIAB CC(C)Oc1ccc(CCCNS(=O)(=O)Cc2ccc(Cl)cc2)cc1 10543380 NIZYXOIDGMYNJE-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB CC(C)[C@@H](N[C@H](C)C(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2 11093924 LDZSSGMLTLMTFJ-BFUOFWGJSA-N 390.430 4.050 0 40 GIAB O=c1c2ccccc2nc(SC[C@H]2CCCO2)n1Cc1ccc(Cl)cc1 11597219 YGRKTKRGXOOINF-MRXNPFEDSA-N 386.904 4.369 0 40 GIAB O=C(c1ccc(OC2CSC2)cc1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 12116143 YZBIYEXXXLRAEZ-HXUWFJFHSA-N 393.512 4.425 0 40 GIAB CSCC[C@@H](NC(=O)Nc1ccc(C)c(Cl)c1)c1nnc2ccccn12 12230493 QJFUYUYNSINUOA-OAHLLOKOSA-N 389.912 4.307 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCc2ccccc2C1 12407038 LCUOVVQKYGUMMP-GOSISDBHSA-N 385.261 4.114 0 40 GIAB Cc1cc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)on1 12422305 PHGCPQRHLSLWCV-UHFFFAOYSA-N 384.848 4.488 0 40 GIAB Cc1cccc2cc(CNc3cccc(I)c3)c(=O)[nH]c12 12492376 XTUCYJMEWKXPHE-UHFFFAOYSA-N 390.224 4.053 0 40 GIAB S=c1sc2ccc(Cl)cc2n1CN1CCN(c2ccccn2)CC1 12601515 WKJAJCXUIOYZPW-UHFFFAOYSA-N 376.938 4.260 0 40 GIAB O=C(Cc1cnn(-c2ccccc2)c1)Nc1nc(-c2ccc(F)c(F)c2)cs1 12863529 KMARUHDTRNYFLH-UHFFFAOYSA-N 396.422 4.455 0 40 GIAB CCOC(=O)c1sc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 12880098 HCKINVFMSQAWTH-UHFFFAOYSA-N 382.363 4.156 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCCN1C(=O)c1cccs1 12912953 YMHQFAKXQZZXAH-CQSZACIVSA-N 398.406 4.280 0 40 GIAB CCc1ccccc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977769 VVVDHTOQIOFOPS-WWKNUYBVSA-N 380.532 4.395 0 40 GIAB O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCc1ccccc1 13529293 LKPMNSBIUSAYFC-JOCHJYFZSA-N 389.495 4.032 0 40 GIAB Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccncc2)cc1 13712123 SEVANUPQOFKDCX-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1 13715822 NEUKCEKZXOVBIY-UHFFFAOYSA-N 388.467 4.312 0 40 GIAB COc1ccc(OC)c(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)c1 13972313 LNYWBEWIOXVMHC-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB CCCc1cc(O)nc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1 15554149 SJKRGJVDFNODQY-ZDUSSCGKSA-N 387.505 4.093 0 40 GIAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(CC2CCCCC2)C1 15674146 FWUWDMPAAYQFAK-SJORKVTESA-N 395.425 4.443 0 40 GIAB biogenic,in-vitro CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1c[nH]c2ccccc12 15941041 XHLGFRBZBADZCF-UHFFFAOYSA-N 399.441 4.256 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(C)cc3)n2)cc1 15991633 CCSNJKUXJGQOGD-CQSZACIVSA-N 395.484 4.483 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1 17080484 BBENKPSWSCSYAM-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB Cc1ncsc1-c1nnc([C@H]2CCCN(Cc3cccc(F)c3F)C2)o1 19562810 RQNUJRYMHMGNNB-ZDUSSCGKSA-N 376.432 4.159 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C4CCCC4)C3)noc2n1 19568570 KWVVBDNBBWPKMW-ZDUSSCGKSA-N 381.398 4.446 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1c(F)cccc1F 19570942 IKJQBFSPPKFLBM-GOSISDBHSA-N 397.425 4.026 0 40 GIAB C[C@H](C(=O)N1CCC(c2ccc(Cc3ccccc3F)cn2)CC1)N1CCCC1 19687349 LOWKKUBADCNIAW-GOSISDBHSA-N 395.522 4.002 0 40 GIAB Cn1cc(CN2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)c2ccccc21 19712627 QIPXUMSOFWWVFA-PWWKTKHKSA-N 387.527 4.205 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)cnn3c2C)cc1C 19817145 MLEMJVJKWFOPJI-UHFFFAOYSA-N 375.407 4.108 0 40 GIAB O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccc(F)cc1 20765250 XUUYMCRXZUAOSX-UHFFFAOYSA-N 380.242 4.195 0 40 GIAB COc1cccc(CCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 22065973 FQGYRQUMVXIUTL-UHFFFAOYSA-N 396.468 4.161 0 40 GIAB Cc1ccc(F)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1 22403357 SLTMWCMIVQRDEQ-UHFFFAOYSA-N 398.887 4.117 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)N3CCC(NC(=O)c4ccccc4)CC3)o2)c1 25829750 DWOJIQUXCJREDI-KRWDZBQOSA-N 390.487 4.000 0 40 GIAB CCCOc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)c1 27746404 NLDSDEMJHUYQRP-QFIPXVFZSA-N 382.504 4.051 0 40 GIAB biogenic CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)[C@@H](c2ccccc2)C1 30029667 FIJNDHZKZOLSBE-HSZRJFAPSA-N 390.527 4.044 0 40 GIAB CC(C)n1ncc2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cnc21 32098020 FIOLKZXDINDDCE-UHFFFAOYSA-N 385.276 4.120 0 40 GIAB CCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 32516841 BLJZZMUEVRSSBE-UHFFFAOYSA-N 394.496 4.178 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)N[C@@H]1CCSc2ccccc21 32731446 KFCUFWMZFYOQLB-QGZVFWFLSA-N 399.516 4.457 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)CC(=O)N(C)C3CCCCC3)cs2)cc1 32801504 KCLJMZKEQSEVRO-AREMUKBSSA-N 390.574 4.158 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2SC)cc1 32854619 LQZCEEINZOQJCE-UHFFFAOYSA-N 393.468 4.317 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@H]2n2ccnc2)c(C(C)C)cc1Cl 32915548 LUWWWJCCUNUKFF-QZTJIDSGSA-N 375.900 4.257 0 40 GIAB COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1COc1ccc(C(C)C)cc1 36624062 KDIHHYNMJYJXBC-AZUAARDMSA-N 387.501 4.186 0 40 GIAB Cc1c(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(-c2ccccc2)nn1C 36752920 NKHOOLLQQADHQH-OAQYLSRUSA-N 394.563 4.010 0 40 GIAB COc1ccc(-c2nc(CN3CCN(C(=O)CC4CCCC4)CC3)cs2)cc1 40059501 JTGUBVBIONZYOD-UHFFFAOYSA-N 399.560 4.043 0 40 GIAB O=C(CCS(=O)(=O)C1CCCC1)N[C@@H](c1ccccc1)C1CCCCC1 40134259 DBTGYDUZULLSIK-NRFANRHFSA-N 377.550 4.172 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(OC)cc1OC 49005525 XQMBWNINXGBIIK-UHFFFAOYSA-N 394.475 4.181 0 40 GIAB COc1ccc(CN[C@H]2C3=C(CCCC3)C(=O)N2Cc2ccc(F)cc2)cc1 57466651 XPGGCYMVFSDWPK-JOCHJYFZSA-N 380.463 4.163 0 40 GIAB O=C(CCc1ccc(Cl)cc1)N1CCC[C@H]1c1cc(Nc2ccccn2)n[nH]1 72378173 BOLQPJWYVQASLD-SFHVURJKSA-N 395.894 4.498 0 40 GIAB CCc1nccn1-c1cccc([C@H]2CCCN2CCOc2ccc(F)cc2)n1 72379224 LAIIGWLQTUBAQA-HXUWFJFHSA-N 380.467 4.185 0 40 GIAB O=C(CCc1ccccc1F)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 96103661 OSUPOSVSIOXNLN-GOSISDBHSA-N 396.462 4.174 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1C 101915999 BESSHPKFUDPDNJ-OYRHEFFESA-N 391.467 4.245 0 40 GIAB Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 102071011 BIVKITRJRSZAIZ-KBAYOESNSA-N 377.440 4.140 0 40 GIAB CC(C)CCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O 217587895 PBLZTLJDGFKEPV-UHFFFAOYSA-N 394.537 4.012 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cccc(Oc3ccccc3)c2)cc1F 223742759 VRXXGDBQOPSJGI-UHFFFAOYSA-N 387.432 4.105 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccc3c(c2)CCCC3)sc2c1CCCC2 225841957 LRDJKGNRJBRUAF-UHFFFAOYSA-N 399.512 4.310 0 40 GIAB CCCCc1nc(CN2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c(Cl)[nH]1 257247175 IXULVAXTNOFORL-BBRMVZONSA-N 384.915 4.019 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)c1 257293101 QOCOPMVWBFOZTN-OAQYLSRUSA-N 394.446 4.319 0 40 GIAB Cc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c(C)c1 408705160 ZEEILZABGHZAPM-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 409153878 ITMBVEFHRDOPDY-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CC(C)[C@@H]1CCCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2nccs2)C1 529118857 KCOGGAQNDJSYIG-NJDAHSKKSA-N 397.588 4.253 0 40 GIAB O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CCO[C@@H](c2ccc(F)cc2)C1 582851291 MKMXBVQVUDIPHB-IAGOWNOFSA-N 383.341 4.044 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NCc2cc3n(n2)CCCC3)cc1Cl 650113248 AWKVOWBFWNNGJI-OAHLLOKOSA-N 386.927 4.500 0 40 GIAB C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CS1(=O)=O 667051850 RIOFQXWXZLVVOZ-FZKQIMNGSA-N 392.908 4.094 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2CC=C(c3cccc(C)c3C)CC2)c1 1180324229 DKWCBGXKOVEHFE-UHFFFAOYSA-N 376.456 4.063 0 40 GIAB CC[C@@H]1CCCC[C@@H]1CNC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1229283206 LOIYUTFTEJNSCZ-QZTJIDSGSA-N 392.588 4.009 0 40 GIAB Oc1ccc(CN2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 2037926439 JUXJLOYSAITTMG-FQEVSTJZSA-N 396.314 4.495 0 40 GIAB O=C([C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCC(F)(F)CC1 2298215303 GZIXAUKVFFJFTO-HNNXBMFYSA-N 390.396 4.175 0 40 GIAB CCOc1ccc(-c2cnc(NCc3cc(OC)c(OC)c(OC)c3)n2C)cc1 819169 GIKZPLUCFMSTOC-UHFFFAOYSA-N 397.475 4.124 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1CCC(C)CC1 948802 QMTYBTOUVUNCJK-UHFFFAOYSA-N 386.517 4.262 0 40 GIAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc1 1413576 PBYJOKSRTPOOGZ-HUUCEWRRSA-N 380.414 4.380 0 40 GIAB CCCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 2052152 NSLSEQRFKISOCR-UHFFFAOYSA-N 395.532 4.431 0 40 GIAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1cccnc1 3236138 OEJAHZUNEPRVCN-UHFFFAOYSA-N 391.452 4.182 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1 3456459 BPKUXGGKCLHVTN-HXUWFJFHSA-N 380.394 4.465 0 40 GIAB CSc1ccc(CN(C)CC(=O)Nc2cccc(Br)c2)cc1 3587056 JGQIBRHYTQIOBI-UHFFFAOYSA-N 379.323 4.242 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(OCC)cc2)c(=O)c2cc(C)ccc21 4193413 KAKHAJIJPFPDSV-UHFFFAOYSA-N 399.512 4.342 0 40 GIAB CCOc1ccc(CC(=O)NCCSc2ncc(-c3ccc(C)cc3)[nH]2)cc1 4315452 HUNMQHQPILKGCD-UHFFFAOYSA-N 395.528 4.235 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c1 4921961 FSCASZZYSSOKJI-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB COc1ccc(CNC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1 4930786 NLJINNNQHQNYEV-UHFFFAOYSA-N 377.469 4.310 0 40 GIAB Cc1ccc2nc(COC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc(=O)n2c1 5186885 RHDHGDJMDUSIAQ-UHFFFAOYSA-N 396.874 4.212 0 40 GIAB CCN(C(=O)c1cccn(Cc2c(F)cccc2Cl)c1=O)c1ccccc1 5269586 KWHORCNLKQGUJX-UHFFFAOYSA-N 384.838 4.356 0 40 GIAB CNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cc(C)ccc1C 5277741 CIVAHEFKIYGNJA-UHFFFAOYSA-N 386.908 4.043 0 40 GIAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)Nc1ccccc1F 5891204 HVGDGYKUOCSOMP-LLVKDONJSA-N 376.844 4.179 0 40 GIAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(C(C)C)c3C)C(=O)NC2=S)cc1 6168771 UOQPHTBYUZFFFH-XDHOZWIPSA-N 395.528 4.080 0 40 GIAB CNC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCCC2 6809928 JURLLEXZOZBBSJ-UHFFFAOYSA-N 382.485 4.222 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1nc2ccccc2s1 6849006 UYCRGUBDBMSNCG-MDZDMXLPSA-N 394.456 4.391 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1 8073549 VUKBRQZLOQOIGL-UHFFFAOYSA-N 393.443 4.265 0 40 GIAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(CN2CCCC2=O)c1 8169786 GQXSQHRJPKMXSN-UHFFFAOYSA-N 391.515 4.442 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(-n3cccc3)cc2)N2CCCC2)cc1 8429248 LKIKUYHGQSNNGX-QHCPKHFHSA-N 389.499 4.053 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902674 JUVGSSFKGVHCFN-UHFFFAOYSA-N 393.424 4.403 0 40 GIAB O=C(c1ccco1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@]12C(=O)Nc1ccccc12 8995729 ZMHFMDZVYSRDNU-LAUBAEHRSA-N 392.798 4.014 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1 9762501 AFCMDWJOHDAIIW-PKTZIBPZSA-N 394.515 4.406 0 40 GIAB O=C(Nc1cccc2cccnc12)C1=Cc2cc(Br)ccc2OC1 10502069 RJGDFZXTEBAUEA-UHFFFAOYSA-N 381.229 4.412 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)c1cccs1 11239498 XEFGWNHYLMPUMG-MEBBXXQBSA-N 385.316 4.500 0 40 GIAB COC(=O)c1ccc(NC(=O)c2csc3nc(-c4ccc(F)cc4)cn23)cc1 11902162 RYVZBKJOHVTKDE-UHFFFAOYSA-N 395.415 4.241 0 40 GIAB COCCNC(=O)C1(Cc2ccccc2-c2ccc(C)cc2C)CCOCC1 12231573 MQTLSASLKRBAJM-UHFFFAOYSA-N 381.516 4.072 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(c2cccc(Cl)c2)CC1 12321129 JCQDFQPETZWIIP-HXUWFJFHSA-N 383.879 4.078 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)c1cn(-c2ccccc2)nc1-c1cccs1 12562010 BGNLPNGOGSDWGC-UHFFFAOYSA-N 399.479 4.407 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccccc2OCc2csc(C)n2)c1 12980827 ARULSWXPCTUQNX-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB COc1ccccc1NC(=O)NC1(C(=O)N2C[C@@H](C)C[C@@H](C)C2)CCCCC1 13563178 KOUBUACVEKPXEJ-CALCHBBNSA-N 387.524 4.024 0 40 GIAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C(C)(C)C)cc1 13778797 CZJYCAKNAYLWCN-UHFFFAOYSA-N 394.471 4.125 0 40 GIAB O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 14185007 ZGELTXXVKGFKSR-UHFFFAOYSA-N 394.858 4.492 0 40 GIAB O=C(Nc1ccccc1F)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 14609719 WLAOCGKIXKZESX-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1 15437544 SGVZBYCCUHKEQY-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=c1c2ccccc2nc2sc(COc3cc(Cl)ccc3Cl)nn12 17077317 QAPNMLZFOVCQEP-UHFFFAOYSA-N 378.240 4.190 0 40 GIAB COc1ccccc1OCCSc1nc(C)c(Cc2ccccc2)c(O)n1 18141777 XCLCLUGUDVQFJM-UHFFFAOYSA-N 382.485 4.261 0 40 GIAB C[C@H](CC(=O)N1CCC(c2onc3c2C[C@@H](C(C)(C)C)CC3)CC1)n1ccnc1 19455122 CDHIAGYAFZYRON-AEFFLSMTSA-N 398.551 4.379 0 40 GIAB COc1ccccc1-c1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1Cc1cccnc1 19571571 RYNGMXFDWNQYJK-UTKZUKDTSA-N 397.482 4.062 0 40 GIAB O=C(NCCc1csc(-c2ccccn2)n1)c1ccc(Cl)c(Cl)c1 19942273 ZXLSCXVJUNZLBG-UHFFFAOYSA-N 378.284 4.484 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 20050091 LQLFGYZVCWQBGB-GOSISDBHSA-N 394.924 4.229 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2CC)cc1Cl 20481005 YJEDIXPINCPXHT-CYBMUJFWSA-N 375.852 4.485 0 40 GIAB COc1ccc(OCC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1 22527387 QWIBCEWEAMKEBS-UAIWCEPOSA-N 399.490 4.488 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccccc1OC(F)(F)F)c1cccc(Cl)c1 23396374 ZLAYJYWWBYBPCL-SNVBAGLBSA-N 379.787 4.278 0 40 GIAB CN([C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1OC(F)(F)F 23399553 KJGNLNMJSZDCQY-HNNXBMFYSA-N 385.407 4.283 0 40 GIAB O=C(Nc1cccc(Cn2ccnc2)c1)c1cc(-c2ccccc2Cl)on1 25181491 PREUZRZXVBMQOX-UHFFFAOYSA-N 378.819 4.492 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c1 26986023 FWPINCJHOGAUQR-UHFFFAOYSA-N 390.823 4.322 0 40 GIAB O=S(=O)(c1ccccc1)N(CCOc1cccc(Cl)c1)c1nccs1 27979489 DJNFSZRUZAHPDT-UHFFFAOYSA-N 394.905 4.071 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc2ccccc2c1 28189339 MEUWWJSQTQKRSH-UHFFFAOYSA-N 393.468 4.379 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1 29173203 YXFHNXCOMHWTNH-UHFFFAOYSA-N 381.407 4.074 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)CCOc1ccc(Cl)c(Cl)c1 31546462 GSHSBWNJCUVNQM-UHFFFAOYSA-N 395.286 4.080 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC(C)C)c(Cl)c2)cc1OC 31669586 ARSNTXOCVWIZMP-UHFFFAOYSA-N 399.896 4.254 0 40 GIAB Cc1[nH]/c(=N/C(=O)/C=C/c2ccccc2)sc1-c1nc(-c2cccs2)no1 32091978 JTABNAXVSCFDOV-MDZDMXLPSA-N 394.481 4.304 0 40 GIAB Cc1csc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 32564001 YTZYRSUHHXLVEU-HNNXBMFYSA-N 390.530 4.069 0 40 GIAB CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 32957508 LITJAXLWRBSMEL-IBGZPJMESA-N 390.892 4.222 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cc(=O)c3ccccc3o2)c2cccs2)CC1 33028231 SQIWDJXJBLNYFC-QGZVFWFLSA-N 396.512 4.058 0 40 GIAB COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)cc1 36398681 IYUPDOIWVRIICO-FQEVSTJZSA-N 384.526 4.404 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC(C)C)c2)cc1 38756368 UGTKDCCISMFNHD-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C2CC2)cc1 40080480 JIJGJYKTZCATTK-NRFANRHFSA-N 379.460 4.280 0 40 GIAB Cc1nc(SCC(=O)Nc2cc(F)ccc2Cl)cc(-c2ccccn2)n1 49007137 WQJDATZTVOGGQN-UHFFFAOYSA-N 388.855 4.370 0 40 GIAB O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCCc2ccccc21 49029687 KJPQCQDAKDRCHA-UHFFFAOYSA-N 384.892 4.457 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1 57413413 RATOZAVFFHKESK-UHFFFAOYSA-N 386.908 4.062 0 40 GIAB COc1ccc(CN(CCCO)Cc2c(C(C)C)[nH]c3ncccc23)cc1OC 57763019 DVPUTJYABCKTQA-UHFFFAOYSA-N 397.519 4.088 0 40 GIAB O=C(CNc1ccccc1OCC(F)(F)F)N1CCC[C@H]1c1cccs1 58017828 GHRQEZIIZDDBEA-AWEZNQCLSA-N 384.423 4.465 0 40 GIAB Cc1ccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)s1 58130290 GTVQFZFZNKZTHY-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB CCOCCCn1c(SCc2ccc(F)cc2F)nc2ccccc2c1=O 67259190 DXLILVWXLWYVOO-UHFFFAOYSA-N 390.455 4.394 0 40 GIAB CCCCN(C)C(=O)CSc1nccn2nc(-c3ccc(C)c(C)c3)cc12 67289773 DTHJLAMQTWUMJK-UHFFFAOYSA-N 382.533 4.364 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(c4ncc(Br)cn4)CC3)c2c1 67368545 GNNIDCDUXNOCSM-UHFFFAOYSA-N 385.265 4.023 0 40 GIAB O=C([C@@H]1CCCN(Cc2cccnc2)C1)N1CCC(CCc2ccccc2)CC1 69443197 HGVLHJLNTZUMJY-XMMPIXPASA-N 391.559 4.165 0 40 GIAB Cc1cc(NC(=O)COC(=O)Cc2ccccc2Cl)ccc1Br 72331057 BYXZJGBUYGFDMS-UHFFFAOYSA-N 396.668 4.135 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)c2ccc(F)cc2)n1 72376808 JEZZWJBLMDOJCN-LJQANCHMSA-N 394.425 4.371 0 40 GIAB Cc1ccccc1OCC(=O)N[C@@H]1CCC[C@H](OC(=O)Nc2ccccc2)C1 77200143 WTCRFGMKCXZGLW-MOPGFXCFSA-N 382.460 4.050 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)s1 78939078 AWANIMWGGVZERK-OLZOCXBDSA-N 382.530 4.074 0 40 GIAB C/C(=C\C(=O)NC1CCN(CC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2 89262200 PORDLBUJAQINLW-MKMNVTDBSA-N 384.486 4.292 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 96627726 JQJNERCKHSFXES-LJQANCHMSA-N 381.495 4.277 0 40 GIAB CCSc1nc2n(n1)[C@H](c1ccc(OC)cc1OC)C1=C(O)CCCC1=N2 102673108 WEZREOVBPDNAJD-QGZVFWFLSA-N 386.477 4.079 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 103718367 HMLUYBOFQIMEFJ-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)cc(C)c3C)n2)c1 219304411 UIPYGGGZZVUPAE-SFHVURJKSA-N 393.487 4.396 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223311885 HCYWEECQXHSCFY-UGKGYDQZSA-N 380.532 4.341 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1OC 223325850 BJUKTJLNTZMIND-QGZVFWFLSA-N 397.515 4.099 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccs2)no1 223630981 YIMHBSXUBRRXBJ-KRWDZBQOSA-N 397.500 4.151 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224753160 NWNQCUMQPPLRCB-UGSOOPFHSA-N 377.868 4.392 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC)cc2)cc1Cl 225314705 FVBMTOPKGULEMC-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB O=C(c1ccccc1Br)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 225737904 QCUGQGDBXNBCAC-OAHLLOKOSA-N 397.272 4.291 0 40 GIAB COc1ccc(NC(=S)NC2(c3cccnc3)CCCC2)c2cccnc12 225877373 TUCKBUKFKIOUIG-UHFFFAOYSA-N 378.501 4.394 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1C(=O)N1CCCC1 225959773 AKDPJLCRUOWJJV-UHFFFAOYSA-N 398.890 4.255 0 40 GIAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NC2CCCC2)n1 226006992 NJYTYKGNCFSYLD-NSHDSACASA-N 387.475 4.103 0 40 GIAB COC[C@@H](C)NC(=O)C1(Cc2ccc(-c3cc(C)cc(C)c3)cc2)CCOCC1 257308561 TXEVOCUMSTUZIS-HXUWFJFHSA-N 395.543 4.461 0 40 GIAB O=C(/C=C/c1cccs1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390832062 WZKRDHCXRKBXKL-BQYQJAHWSA-N 383.439 4.448 0 40 GIAB CCCC(=O)NC(=S)Nc1cc(-c2cc3ccccc3oc2=O)ccc1C 408621708 NKDWEHKQIAIHEY-UHFFFAOYSA-N 380.469 4.382 0 40 GIAB CCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(CC)cc3)nc2cc1C 408625998 GIYNGXXWJSPRLU-UHFFFAOYSA-N 395.532 4.295 0 40 GIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1 408653204 FIAXGSPNROKQLV-CQSZACIVSA-N 388.261 4.024 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2cccc(Br)c2)CC1 408706841 FUNAIQIKLHIQSB-UHFFFAOYSA-N 395.341 4.499 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2nnc(-c3ccc(C)cc3)o2)cc1 408713984 FQUDEOHSZOUYHY-INIZCTEOSA-N 381.501 4.493 0 40 GIAB Cn1nc(C(F)(F)F)cc1[C@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 639404167 WXWNAMAAQYBDPK-SFHVURJKSA-N 386.377 4.206 0 40 GIAB O=C(Nc1ccc(Cl)cc1OCc1ccccc1)N1CC[C@H](O)C(F)(F)C1 667188680 NYMUOVOPRAIELG-KRWDZBQOSA-N 396.821 4.153 0 40 GIAB COc1ccc(-c2csc3ncn(Cc4ccccc4C)c(=O)c23)cc1OC 646368 HXTDSTVYHZCBLW-UHFFFAOYSA-N 392.480 4.499 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(C)C)cc2)N2C(=O)CCSC2=N1 702274 PWRGPYGQDAQPQL-IBGZPJMESA-N 386.517 4.412 0 40 GIAB CCOc1cc(NC(=O)Nc2ccccc2OC)c(OCC)cc1NC(C)=O 1324437 SMLXCHBAEZGDKI-UHFFFAOYSA-N 387.436 4.095 0 40 GIAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)C(F)(F)F)cc1 1346768 WITUBSKVTXPIFZ-UHFFFAOYSA-N 388.389 4.236 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1 1362854 UFFMXXQHKBRPRL-INIZCTEOSA-N 397.862 4.418 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2c1CCCCC2 1801777 MYYREYNATUCYBC-UHFFFAOYSA-N 392.565 4.254 0 40 GIAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1 1962558 ZPLYPZGLKUBHHJ-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB CCC(CC)COC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2355985 PDRPNYRWHZPUBY-UHFFFAOYSA-N 392.459 4.401 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(c1nccs1)C3=O 2367894 IWMNGFCICWCQSB-KRWDZBQOSA-N 392.411 4.447 0 40 GIAB COc1ccc(-c2nc(-c3ccc(-c4cccc(OC)c4)nc3OC)no2)cc1 2427489 ACVCPELBYJKWLK-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB CCOC(=S)SCC(=O)Nc1nc2ccc(Br)cc2s1 3227570 FJDKXLFZWSLPCR-UHFFFAOYSA-N 391.337 4.052 0 40 GIAB CCN(C(=O)COC(=O)c1cccnc1SC)c1cccc2ccccc12 3276637 LOPMAGCGHNVMTJ-UHFFFAOYSA-N 380.469 4.167 0 40 GIAB Cc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N 4313511 LPXBJAJYWMUCJM-UHFFFAOYSA-N 387.230 4.182 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(C)c2c1 4319240 KSDACPVMWHYUGT-IQMFZBJNSA-N 399.487 4.334 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2c(F)cccc2F)c1 4585428 FWAXCYDABPOCLH-UHFFFAOYSA-N 391.377 4.225 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C#N)C1 4664062 QPLLVENXOUMKGH-BPLDGKMQSA-N 386.517 4.376 0 40 GIAB COc1ccc(NC(=O)/C(=C\c2ccccc2F)NC(=O)c2ccccc2)cc1 4771266 JDBWPFIMBQYJKN-RCCKNPSSSA-N 390.414 4.244 0 40 GIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2ccccc2c1 4790984 QPRPNTYLLPQIAT-UHFFFAOYSA-N 394.525 4.351 0 40 GIAB COc1ccc2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc2c1 4848784 KPBDZDISKYYHPH-UHFFFAOYSA-N 393.424 4.021 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(NCc3ccccc3)s2)[C@@H]1C 4997437 SJBRMGKXIGJYOD-FMKPAKJESA-N 390.578 4.183 0 40 GIAB Cc1ccc2cccc(OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2n1 5198571 XINAWKXRJGFHPV-UHFFFAOYSA-N 376.334 4.459 0 40 GIAB Cc1cccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)c1 5259096 HBHNECRVRNZCRC-UHFFFAOYSA-N 387.414 4.394 0 40 GIAB COc1ccc(NC(=O)c2c(F)cccc2Cl)cc1N1CCCCC1=O 5441902 PIZLMCKHDPIMED-UHFFFAOYSA-N 376.815 4.257 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12 5560123 XOPVAGDFBPEOFH-UHFFFAOYSA-N 399.541 4.207 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)NCc1ccccc1 5669978 UVXJFOLFZZIJRO-UHFFFAOYSA-N 399.082 4.150 0 40 GIAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1 5938378 NJUOEJCJIXAXSH-UHFFFAOYSA-N 394.496 4.293 0 40 GIAB C[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)c1c[nH]c2ccccc12 6066081 UULGFTSNSTVZQW-DJYGCBNOSA-N 388.217 4.351 0 40 GIAB O=C(/C=C\c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 6281886 VXDVBYRCTSCSGE-UPTOSOBMSA-N 383.447 4.094 0 40 GIAB CSc1nc(SCC(=O)NC2CCCCC2)c2c3c(sc2n1)CCC3 6470847 QCZWSANFDMLXMR-UHFFFAOYSA-N 393.603 4.443 0 40 GIAB COc1ccc(SCC(=O)Nc2ccc(I)cc2)cc1 6539849 MNTVGOYDPNYVCX-UHFFFAOYSA-N 399.253 4.031 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccccc1F 6549615 UFLZHALEOCBRIA-ZDUSSCGKSA-N 382.464 4.403 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)cc1 6586986 XCPLOBSOLUCCTR-UHFFFAOYSA-N 392.430 4.251 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnc3ccccn23)c1 6879929 XTBUQLFXFXFSFE-UHFFFAOYSA-N 388.496 4.363 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)CC1 8199363 ZQVMLEJRBRSJKV-OAHLLOKOSA-N 390.936 4.178 0 40 GIAB CCOc1cc2c(cc1CNC(=O)Cc1c(F)cccc1Cl)O[C@H](C)C2 8270076 PATOKZXAZFSVFE-GFCCVEGCSA-N 377.843 4.060 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(C[C@@H](C)c3ccccc3)s2)cc1 9095534 ITHBDAGXCDBDGH-OAHLLOKOSA-N 381.501 4.464 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)n1cnc2ccccc2c1=O 9451355 BRUAGEBQFGVDLP-INIZCTEOSA-N 385.423 4.389 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)cc1 11636978 ULJSGTZGSYUQRA-HXUWFJFHSA-N 385.460 4.448 0 40 GIAB CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccccc1OCC 11694403 IOKIIYIZIJHHOA-UHFFFAOYSA-N 383.423 4.451 0 40 GIAB COc1ccc(CCNc2ncc(-c3cc(C)no3)c(C(C)C)n2)cc1OC 12186862 GQHHNVYZCHKGBZ-UHFFFAOYSA-N 382.464 4.235 0 40 GIAB COc1ccc(F)cc1C1=NN(C(=O)C(C)C)[C@@H](c2ccc3nccnc3c2)C1 12322299 NOWKGEYNAPAQSI-HXUWFJFHSA-N 392.434 4.111 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc(-c2ccc(F)cc2)o1 12626234 QKTDAMLAZFXFNK-UHFFFAOYSA-N 375.403 4.261 0 40 GIAB COc1ccccc1CCNc1ncc(-c2cnccn2)c(-c2ccoc2C)n1 12739476 ULFIXSCFOSBUQL-UHFFFAOYSA-N 387.443 4.165 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1F 12773258 HXFZRCBHBABDDW-UHFFFAOYSA-N 379.435 4.213 0 40 GIAB O=C(CCc1nc2ccccc2s1)NC[C@H](c1ccco1)N1CCCCC1 12873553 FSWZFYLDEFPCNM-QGZVFWFLSA-N 383.517 4.165 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)cc1 12919022 AMGUREVLEMPEQD-FQEVSTJZSA-N 395.890 4.123 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3cnn(Cc4ccccc4)c3)ccc2c1 12976354 QPHZARFBNFIKCT-UHFFFAOYSA-N 385.467 4.365 0 40 GIAB CC1CCN(Cc2csc(NC(=O)c3ccccc3Br)n2)CC1 12983190 PBMYPKMNLIXXLJ-UHFFFAOYSA-N 394.338 4.390 0 40 GIAB O=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12 13647857 KLWJRRIGFKCMML-KKUMJFAQSA-N 385.441 4.090 0 40 GIAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C(C)=O)o1 16908180 OGKDKENPCQFJEL-CYBMUJFWSA-N 397.456 4.067 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2C)c1 17356094 AIWWBFSCPXRUOA-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(CCCc4ccccc4)C3)cc2n1 19117066 CUNOPEHVWYTIBK-QGZVFWFLSA-N 388.437 4.479 0 40 GIAB O=C(C1CC1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373060 AWGHXHXCDXIAHJ-IBGZPJMESA-N 399.498 4.398 0 40 GIAB COc1ccc([C@H](NC(=O)[C@H](C)n2ccnc2C(C)C)c2ccccc2)cc1 19454321 MHLXAUJMUDUQIU-LAUBAEHRSA-N 377.488 4.482 0 40 GIAB CN(C)C1CCC2(CC1)CN(C(=O)Cc1ccccc1F)Cc1ccccc1O2 19584008 NVKDBZGZIPXUCK-UHFFFAOYSA-N 396.506 4.032 0 40 GIAB COCCOc1cccc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)c1 19593801 LXFCDHUHKVLSGE-UHFFFAOYSA-N 397.450 4.141 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3nc(-c4ccccn4)cs3)on2)c1 19666851 FZIPEYGQQPLAAX-UHFFFAOYSA-N 378.413 4.121 0 40 GIAB COc1cccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3snnc3C)c2)c1 19690645 XTYZVLYFGLTOOW-LJQANCHMSA-N 394.500 4.203 0 40 GIAB CNc1cc(C(=O)Nc2nc(-c3cc(C)c(OC)cc3C)c(C)s2)ccn1 19717633 GFCBLAALVJRQLQ-UHFFFAOYSA-N 382.489 4.433 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccc(C)c(C)c1 20143829 CPHPGDCORMKKNM-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 25425220 WFHKJNHREWINPW-SFHVURJKSA-N 388.467 4.207 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)ccc1F 26494852 JFDHPSOQRWWUII-CQSZACIVSA-N 389.448 4.136 0 40 GIAB Cc1ccccc1CN1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1 27389669 XGVJDPUJVZRGBU-UHFFFAOYSA-N 376.422 4.362 0 40 GIAB O=C(NCCCOc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1 29725774 QJGNHEDVFNEREY-UHFFFAOYSA-N 396.409 4.034 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1c(F)cccc1F)CC(O)=N2 32096678 FICNXZBTWDFTRK-VIFPVBQESA-N 375.766 4.026 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(SCc2cccs2)s1)c1ccco1 32823819 WLTJHQINVLEHTR-SNVBAGLBSA-N 397.572 4.454 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cccc(OC)c2OC)cc1OC 32901601 WMQOMVFNCIHACH-IYPOZPNPSA-N 397.471 4.098 0 40 GIAB CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 33534991 GEAUNAMSKJRFNB-MRXNPFEDSA-N 380.517 4.390 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@H]3c2cccc(OC)c2OC)c1 36357491 JUZNTNAJVOBDSB-INIZCTEOSA-N 379.416 4.022 0 40 GIAB O=c1oc2ccc(Cl)cc2n1CN1CCC[C@@H](c2nc3ccccc3o2)C1 48300529 JUQARQKRIOZGHC-CYBMUJFWSA-N 383.835 4.226 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)cc(OC)c1 49005573 UMRZBASFIOFWAK-UHFFFAOYSA-N 394.475 4.181 0 40 GIAB CCCNC(=O)/C(=C/c1ccc(Br)s1)c1nc2ccccc2[nH]1 50647630 CXJZYTPSRBWCFP-ZRDIBKRKSA-N 390.306 4.454 0 40 GIAB C[C@H](NC(=O)Nc1cccc(Cl)c1)[C@H](O)c1ccc(Br)cc1 58161061 WMUBFXYXLWGOHQ-BONVTDFDSA-N 383.673 4.346 0 40 GIAB Cc1nc2ccccc2nc1COC(=O)c1cc(-c2ccccc2Cl)[nH]n1 71804958 YOHADGQCZQBSDM-UHFFFAOYSA-N 378.819 4.339 0 40 GIAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N1CCCCCC1 72216742 IACVOZWKWXGAIX-UHFFFAOYSA-N 375.513 4.340 0 40 GIAB COc1ccc(-c2nnc(CN(CCCO)[C@H]3CCCc4ccccc43)o2)cc1 72308766 AQIZBZKHEKKKKF-NRFANRHFSA-N 393.487 4.007 0 40 GIAB O=S(=O)(N[C@@H](c1cccs1)C1CCCC1)c1cnn(-c2ccccc2)c1 78710566 UYAUSKGIFTUAOI-LJQANCHMSA-N 387.530 4.144 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N(C[C@@H]1CCOC1)c1ccccc1 84549120 WQMPCRYMJGKUFC-HNNXBMFYSA-N 387.863 4.185 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 89629700 HZLGKXYAEUGMCY-UHFFFAOYSA-N 381.453 4.039 0 40 GIAB O=C(Nc1ccc2oc(=O)ccc2c1)c1cc2ccc(OC(F)(F)F)cc2[nH]1 95369230 FWHYNMBBRBHFMX-UHFFFAOYSA-N 388.301 4.425 0 40 GIAB COC(=O)C[C@H](c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C 95478206 GOLPJQPSMKAQMG-ZDUSSCGKSA-N 380.437 4.080 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053310 DIDBGBOKHYTFOH-IBGZPJMESA-N 382.504 4.095 0 40 GIAB C[C@H]1C[C@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)C(=O)O1 96871296 GBBURUCPMBGNFS-VLNLHDKWSA-N 389.407 4.175 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2c(OCC)cccc23)cc1 100032099 HKNUCODTQWPLTH-LAUBAEHRSA-N 384.501 4.419 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c2C)n1 109039188 LICVCQOIPWBBHB-XWRIVVANSA-N 397.567 4.015 0 40 GIAB CCOC(=O)c1cc(NC(=O)COc2cc(C)cc(C)c2C)ccc1Cl 216273127 MQAXDDAUQXWSGT-UHFFFAOYSA-N 375.852 4.459 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 219077835 ISBHSJOHYOKSIX-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB CC(C)c1ccc(CCCNC(=O)c2cccc(CN3CCOCC3)c2)cc1 219249471 KPGSAQVDIAADOE-UHFFFAOYSA-N 380.532 4.005 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219295508 LJPSMDJLBNXBQZ-DNVCBOLYSA-N 383.488 4.444 0 40 GIAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 222758955 TUTCODGJKMWKMQ-GOSISDBHSA-N 396.597 4.060 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 223717742 FHNFSGHNSBOACH-OAQYLSRUSA-N 398.522 4.133 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)c1ccc(OC)c(Cl)c1)CC(C)(C)O2 224022382 NDHWUPZKWZMLIC-MRXNPFEDSA-N 375.852 4.389 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224174670 LMBWTUNKVCWICC-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1CN1CCCC1 224787607 QOPKBBJTOUOONM-FQEVSTJZSA-N 386.923 4.410 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2F)CC1 225325512 BNYQVKLENZDWBZ-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB O=C(C1CCCC1)N1CCO[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 257305855 SRVUQYGDCSOPTL-OAQYLSRUSA-N 384.907 4.416 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3Cc3ccncc3)N21 260783831 UIXMXUABUPZMET-QMMLZNLJSA-N 389.528 4.306 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCCC[C@H]3C)cc2)CCC(C)CC1 260818238 YUDKEWIIYPIIJZ-FVRICEFQSA-N 388.552 4.474 0 40 GIAB CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccc(Cl)c1 408526609 FJJQJZPOJOPNOE-XEZPLFJOSA-N 390.940 4.015 0 40 GIAB CCCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1CC 408560630 MDLQLTVMCYLZCO-UHFFFAOYSA-N 397.342 4.134 0 40 GIAB Cc1ccc2nc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)[nH]c2c1 408619126 GEGDWLDAWYKBOF-UHFFFAOYSA-N 383.473 4.167 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2OC)cc1 408625256 IRXDPFKPGDQBKX-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCCCC1 408772580 DBGRSRFZTASENL-QFIPXVFZSA-N 380.513 4.087 0 40 GIAB COCCSCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 525758202 ZLNUELQCSCDESP-UHFFFAOYSA-N 389.542 4.176 0 40 GIAB Fc1ccc(-c2noc(CN[C@@]3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 548856684 BJWAUNQXLHHNTQ-HXUWFJFHSA-N 387.842 4.021 0 40 GIAB Cc1cc(OCc2cccc(Cl)c2)ccc1NC(=O)N(C)C[C@H]1C[C@@H](O)C1 626358708 YQMLJDGCVMUDTC-MAEOIBBWSA-N 388.895 4.462 0 40 GIAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(Cc1cccnc1)C2 643559182 PJBHTWJHDYNBNE-XMMPIXPASA-N 393.531 4.047 0 40 GIAB C[C@H](N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)c1ccc(C(F)F)nc1 657972638 SVYXNNUYWKQQQA-BLLLJJGKSA-N 387.409 4.082 0 40 GIAB Cc1cn(C2CCCCC2)nc1NC(=O)NC[C@@H]1C[C@H](c2ccccc2)CO1 666669260 RTEFRIHQIDLYBP-ICSRJNTNSA-N 382.508 4.391 0 40 GIAB CCn1nc(C)c(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615122925 BKMZKCKANQNFOD-QHCPKHFHSA-N 398.526 4.323 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)c2ccc3c(c2)OCO3)N1c1ccc(F)cc1 1615154083 DHFFZUAJENVXLH-OALUTQOASA-N 396.462 4.217 0 40 GIAB CCN(Cc1scnc1C)[C@@H]1CCOC2(CCN(c3ccccc3)CC2)C1 1615155081 JSRITMOMMXDQLA-HXUWFJFHSA-N 385.577 4.492 0 40 GIAB CCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(O)c(C(C)C)c3)CC2=O)cc1 1636603761 CDUXWFNJYPPGLH-KRWDZBQOSA-N 380.488 4.460 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@]1(O)CCCc2sccc21 1889139277 JXACVWHMQOMFER-GOSISDBHSA-N 383.435 4.040 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)N1CCC(Cc2ccccc2)CC1 802798 KYNCZWQPTAOQFO-UHFFFAOYSA-N 384.479 4.281 0 40 GIAB Cc1cc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)no1 1329760 DNXCTGVDGFRAPH-UHFFFAOYSA-N 393.472 4.269 0 40 GIAB aggregator CCOc1ccccc1NC(=S)NC1C[C@H]2CCC[C@H](C1)N2CC(C)C 1369522 CXCNLTYBKMCRSJ-QZTJIDSGSA-N 375.582 4.413 0 40 GIAB O=c1c2[nH]c3ccc(Br)cc3c2ncn1CCc1ccc(F)cc1 2299252 HGVKUWYKFXIWBM-UHFFFAOYSA-N 386.224 4.022 0 40 GIAB COc1ccc([C@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2373679 SZJVTTYBADAAQV-JIPXPUAJSA-N 391.448 4.418 0 40 GIAB CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 2596757 VLIGMCOUEHGUDA-UHFFFAOYSA-N 376.507 4.094 0 40 GIAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)ccc1O 2708013 DTEURNFLCFXMBC-XDDVRUDJSA-N 375.515 4.193 0 40 GIAB O=C1O[C@@H](C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc21 2888253 TWBSWNWZRVPEHG-QGZVFWFLSA-N 398.871 4.108 0 40 GIAB COc1ccc(C(=O)COC(=O)c2cc(Br)ccc2Cl)cc1 3240352 YEUSOAXBFIUDPH-UHFFFAOYSA-N 383.625 4.151 0 40 GIAB O=C(COC(=O)CCc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 3263746 CJKLFGNLZKLARX-UHFFFAOYSA-N 389.451 4.380 0 40 GIAB O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1 3316908 VQGYPSCTBJFXEE-UHFFFAOYSA-N 386.662 4.049 0 40 GIAB NC(=O)c1ccsc1NC(=O)c1oc2ccccc2c1COc1ccccc1 3360769 RDGMGZMOZLZFML-UHFFFAOYSA-N 392.436 4.425 0 40 GIAB C[C@@H](Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)c1ccccc1 4088042 RGONVOZDTKCSGV-LLVKDONJSA-N 385.470 4.372 0 40 GIAB O=c1c2ccccc2nc(SCCN2CCCCC2)n1-c1ccc(F)cc1 4216028 FZDVESFHLSRZCS-UHFFFAOYSA-N 383.492 4.103 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccccc1Cl 4592900 DOJHICOSMFRWIN-QXUMQBBKSA-N 395.842 4.095 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(C(C)=O)c2ncnn21 4816955 LIGVUTNSAYPHPH-ROUUACIJSA-N 382.851 4.027 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccco2)o1 4836018 PWRVGIQLAHUEDD-UHFFFAOYSA-N 379.825 4.031 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)cc1 5223068 BZDZRGYNFNEJCT-UHFFFAOYSA-N 386.498 4.028 0 40 GIAB CCCOc1ccc2ccccc2c1/C=c1\sc2nc3ccccc3n2c1=O 5864917 QULXXAXXCRJRRB-STZFKDTASA-N 386.476 4.399 0 40 GIAB CCOC(=O)c1c(NC(=O)Cn2ccc3ccccc32)sc(C(C)=O)c1C 6026555 PALPVDRWBWBBED-UHFFFAOYSA-N 384.457 4.029 0 40 GIAB CC(C)Oc1cccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 6307313 WHEHMKDFTWSMDS-UHFFFAOYSA-N 397.500 4.172 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 6559898 SHANKINSKOTDDV-YOEHRIQHSA-N 381.501 4.432 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(NC(=O)c2cccs2)c1 7312724 ZZXZSOVPJVHZPA-QGZVFWFLSA-N 378.453 4.254 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2ccc(Br)cc2F)cc1 7829143 JSLVERLPDYSUFK-UHFFFAOYSA-N 393.300 4.360 0 40 GIAB CCCN1C(=O)c2ccccc2N[C@H]1c1cc2c(cc1Br)OCO2 7886543 UGZWTBYKFJLYAN-QGZVFWFLSA-N 389.249 4.154 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)ccc3C)C(=O)[C@@H]2C1 8472719 ISKMFEZFCGQTTD-IEBWSBKVSA-N 388.467 4.401 0 40 GIAB O=C(NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccccc1C(F)(F)F 9040028 MHQNRPOSIUIRPP-GFCCVEGCSA-N 395.356 4.019 0 40 GIAB O=C(Nc1nccs1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9100610 RIVHOAGJYYBDFP-UHFFFAOYSA-N 390.468 4.219 0 40 GIAB O=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCCC1 9100762 AHZNZEVUNNZZOT-UHFFFAOYSA-N 397.425 4.025 0 40 GIAB O=C(CN1CCc2sccc2C1)NCc1ccc(-c2ccc(Cl)cc2)o1 10341685 OUHPUWDEHZNDDQ-UHFFFAOYSA-N 386.904 4.336 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccc(NC(=O)C3CC3)s2)c1)c1ccco1 11361546 LYTNTMBCZLFGEE-UHFFFAOYSA-N 395.440 4.194 0 40 GIAB O=C1COc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2N1 11971868 IBTFIECSPNCHIC-UHFFFAOYSA-N 385.832 4.047 0 40 GIAB Cc1ccc2nc(C)c(NC(=O)CC(c3ccccc3)c3ccccc3)c(=O)n2c1 12180764 PRGMPUDVOWHKTO-UHFFFAOYSA-N 397.478 4.472 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)C(C)C)n(C(C)C)c1C 12391545 SEAYPNKGWYTNMD-UHFFFAOYSA-N 380.485 4.252 0 40 GIAB COc1ccc(NC(C)=O)cc1Nc1nc(C(F)(F)F)nc2ccccc12 12542697 DJHLPPXKCLFBDG-UHFFFAOYSA-N 376.338 4.359 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc(C(F)(F)F)c2)N1C[C@@H]1CCCO1 12555053 NZQROLQAHFRKDH-MAUKXSAKSA-N 376.378 4.451 0 40 GIAB COc1ccc(OC)c2c1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C[C@@H]2O 12765312 MJOXBWRRDAICLI-AWEZNQCLSA-N 397.258 4.092 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)Nc1ccc(C(=O)NC2CC2)cc1 12808978 NDEBCLYUKJFLFA-CSKARUKUSA-N 391.290 4.055 0 40 GIAB COc1ccc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)cc1OC(F)F 12855611 SFKAZPFHOPPGPJ-UHFFFAOYSA-N 395.450 4.337 0 40 GIAB CC(C)[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1 12913389 KHGJQKFXMPTWMO-XXFRDUSWSA-N 390.527 4.452 0 40 GIAB Cc1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)ccc1Br 12948721 IUSSBBQVNMRLAZ-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB CN1CCCc2cc(CCNC(=O)COc3ccc(Cl)cc3Cl)ccc21 13006706 KAALSGHAGNPLES-UHFFFAOYSA-N 393.314 4.114 0 40 GIAB COc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)n[nH]2)c1 13144125 PAVNRYHGSYWSPV-UHFFFAOYSA-N 387.480 4.208 0 40 GIAB C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCc1cccs1 14182902 UEEBWICYFXHKRB-MRXNPFEDSA-N 379.481 4.105 0 40 GIAB COc1ccc(OCc2noc(CN3CCC(Cc4ccccc4)CC3)n2)cc1 14241185 WXMMRACODPEVHM-UHFFFAOYSA-N 393.487 4.112 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)ccc21 14896744 UWBAOOHDLFMGPQ-UHFFFAOYSA-N 395.459 4.195 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)NCc1csc(-c2ccc(C)cc2)n1 15832520 MBTDZHXGRHMUKJ-HNNXBMFYSA-N 382.485 4.211 0 40 GIAB COc1ccc2cc3c(nc2c1)N(C(=O)c1cccc(Br)c1)CC3 15842127 VFPVZUZLFNQJJU-UHFFFAOYSA-N 383.245 4.209 0 40 GIAB COc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(OC)cc1Cl 16100442 IJEZVLOTDINTHJ-UHFFFAOYSA-N 381.881 4.037 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 18084093 ZTMWFKXYKILJCS-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1 18093998 YVXCQOLLNYOEDQ-HXUWFJFHSA-N 395.528 4.215 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 18174487 KKZBJRNVURTIDN-UHFFFAOYSA-N 384.789 4.108 0 40 GIAB O=C(Cc1ccc(F)cc1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21 19294296 ALBOSHJARXSUIA-XJUOHMSHSA-N 384.470 4.034 0 40 GIAB Cn1nccc1CN1CCC[C@H](c2ccc(Cc3c(F)cccc3F)cn2)C1 19690293 XZHRHEVBPUKEEM-KRWDZBQOSA-N 382.458 4.064 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(CCc1ccccc1OC)CO3 19890955 DNZVOVVVNFAXJA-UHFFFAOYSA-N 393.483 4.457 0 40 GIAB Cc1cc(C)c(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)c(C)c1 19937698 VOOPUGDECCCZRR-UHFFFAOYSA-N 381.863 4.197 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc(C)c1Cl 20049593 KMKLSQAHOANTEY-HNNXBMFYSA-N 386.879 4.490 0 40 GIAB CN(C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)C1CCCC1 20104191 VPGZRCOJYBQUCW-NRFANRHFSA-N 384.501 4.068 0 40 GIAB COc1ccc2nc(NC(=O)c3cnn(Cc4ccccc4Cl)c3)sc2c1 22191013 SVHSXMQGRPPDIZ-UHFFFAOYSA-N 398.875 4.455 0 40 GIAB Cc1sc2nc([C@@H](C)Nc3ccc(NC(=O)C(C)C)cc3)[nH]c(=O)c2c1C 25426808 MKBMRPMORXKHSS-GFCCVEGCSA-N 384.505 4.369 0 40 GIAB COc1ccc(CN(C(=O)COc2ccc(C)cc2)c2ccccn2)cc1OC 27581099 GKXKELGUFQTYNV-UHFFFAOYSA-N 392.455 4.019 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1sc(-c3ccccn3)nc1C)O[C@@H](C)C2 29129570 NUVDSHIZUBWVJI-LBPRGKRZSA-N 395.484 4.488 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31961171 HZDWBDFRXWCACW-UHFFFAOYSA-N 395.883 4.377 0 40 GIAB COc1cc2c(cc1OC)/C(=C\c1ccc(Br)cc1)C(=O)OC2 33898011 MXFIQQQOZRFJGZ-VIZOYTHASA-N 375.218 4.064 0 40 GIAB COc1cc(-c2c3c(nc4c5c(ccc24)CCCC5)COC3=O)cc2c1OCO2 35327548 GEMFSKWQRFFPPF-UHFFFAOYSA-N 389.407 4.188 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc3ncccc3c1)CC(O)=N2 36352882 JUTYMVSRPYMRQJ-CQSZACIVSA-N 390.834 4.296 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c(OC)c1 38834637 LLNYQYIQPIFVEO-INIZCTEOSA-N 388.895 4.208 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Nc1cccc(OC(F)F)c1 40120512 VIEAQDRMTINVCR-CYBMUJFWSA-N 387.390 4.094 0 40 GIAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N1CCC[C@@H](C(=O)O)C1 40285732 PGRWJQCLALQKEC-SNVBAGLBSA-N 399.299 4.362 0 40 GIAB COc1ccc(-c2cc(=O)n3c4ccccc4n(Cc4ccccc4)c3n2)cc1 40485255 JQXKVKBLLHWNOC-UHFFFAOYSA-N 381.435 4.373 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(CC)cc2)c(C(=O)OCC)c1C 41008143 LVZUBNKORNFHFE-UHFFFAOYSA-N 389.473 4.225 0 40 GIAB CC(C)c1ccc(-c2ccc(=O)n(CCC(=O)N[C@H](C)c3ccccc3)n2)cc1 41255238 QOCWWOSNVWWISJ-GOSISDBHSA-N 389.499 4.301 0 40 GIAB CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)SC(=S)N1CCCC1 42215064 HXQIRZFOEXSBKZ-GFCCVEGCSA-N 376.503 4.076 0 40 GIAB CC(C)[C@@H](NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccs1 43453041 KRVJSSSUBSRLPC-CQSZACIVSA-N 388.461 4.263 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)Oc1ccc2ccccc2c1 44900150 NZAWJTBBDPDURB-QGZVFWFLSA-N 385.467 4.418 0 40 GIAB CCc1ccc(CN(C(=O)C[C@H]2Sc3ccccc3NC2=O)C2CC2)cc1 45200220 IJASRAZJPUAEGI-HXUWFJFHSA-N 380.513 4.243 0 40 GIAB Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)n2)cc1 49403282 APEUWIFSJVASBS-UHFFFAOYSA-N 394.450 4.002 0 40 GIAB Cc1ccccc1-c1nc(-c2cn(CC(=O)Nc3ccc(Cl)cc3)cn2)no1 49420731 RNFNSBFBLUFQAJ-UHFFFAOYSA-N 393.834 4.201 0 40 GIAB O=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(C[C@@H]1CCCO1)CO3 57405838 QHJVNNUEBUOYNU-HNNXBMFYSA-N 397.858 4.444 0 40 GIAB COc1nc(C(=O)N(C)Cc2ccccc2N2CCCC2)cc2ccccc12 57996289 PBOJLVBJIYZDLB-UHFFFAOYSA-N 375.472 4.116 0 40 GIAB CN(C)c1ncccc1CNC(=O)Nc1cccc(CSc2ccccn2)c1 58343464 SGKXPADTWRNQNB-UHFFFAOYSA-N 393.516 4.157 0 40 GIAB CCc1cccc(N2CCC(NC(=O)Nc3ccc4nc(C)oc4c3)CC2)c1 61749403 QWEDZOZANDLKAL-UHFFFAOYSA-N 378.476 4.489 0 40 GIAB Cc1noc([C@H](C)N2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)n1 67401494 HKBORBDMWCESIC-ZDUSSCGKSA-N 395.438 4.280 0 40 GIAB C/C=C/c1ccc(OC[C@@H](O)CN(C)Cc2ccc(Cl)cc2)c(OC)c1 68845901 IEQBSAQQXYXRFJ-PXPVJAHISA-N 375.896 4.253 0 40 GIAB Cc1ccc(Oc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)o2)cc1 72260101 UUUXSBBVIIGOQM-UHFFFAOYSA-N 380.419 4.482 0 40 GIAB CCn1ccnc1CN1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359818 BCYFXHJCCHVITP-UHFFFAOYSA-N 381.911 4.393 0 40 GIAB CC(C)CN1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371205 FTXXCQUWNPWJJH-HNNXBMFYSA-N 381.442 4.495 0 40 GIAB CC(C)(C)c1cc(N2CCC(OC3CCOCC3)CC2)nc(C(C)(C)C)n1 79111764 FVJFOKVKGXPJMT-UHFFFAOYSA-N 375.557 4.236 0 40 GIAB CCCCCOc1ccc(Br)cc1Cn1c(=O)oc2cccnc21 84743226 SNEGXUKVQVDXAC-UHFFFAOYSA-N 391.265 4.369 0 40 GIAB O=C(CCc1ccc2ccccc2c1)NC[C@@H]1CCN(CCc2ccccc2)C1 95349623 HEDGQUJPAIPZBH-QHCPKHFHSA-N 386.539 4.453 0 40 GIAB CC(=O)Nc1nc(C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)cs1 95441812 KMCSWUMOLIWUJX-HXUWFJFHSA-N 391.496 4.084 0 40 GIAB CCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1[C@@H](C)CC 95945991 ARAXGHLKNIHQOR-HNNXBMFYSA-N 396.597 4.186 0 40 GIAB COc1ccc(-c2ccc(C(=O)Nc3cnccc3NC(C)=O)c(F)c2)c(F)c1 96011093 FWDVNQUMXDLHQE-UHFFFAOYSA-N 397.381 4.246 0 40 GIAB COc1ccc(C(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1F 96119914 YNAQDVISFQVMRP-UHFFFAOYSA-N 375.446 4.118 0 40 GIAB Cc1nn(C)c(Oc2cccnc2)c1CN1CCCCC[C@@H]1c1ccncc1 97032513 ZRHMGGJMFWXXMV-OAQYLSRUSA-N 377.492 4.428 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98212633 DEURICGQDIXMIE-UHFFFAOYSA-N 394.906 4.437 0 40 GIAB O=C(Nc1ccc(F)cc1F)N1[C@@H]2CC[C@@H]1CC(O)(c1ccccc1F)C2 100457136 NIQIXGXWFMOWGY-ZIAGYGMSSA-N 376.378 4.150 0 40 GIAB COc1cc(Br)cc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1ccccc1 101085228 FZUBZHRGWQPSQP-KBXCAEBGSA-N 389.249 4.227 0 40 GIAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(C)C 102893054 IRCVOKADMOJFFN-IBGZPJMESA-N 382.464 4.382 0 40 GIAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCO 104123700 LURDLSYBSSBOFM-VGWMRTNUSA-N 391.512 4.078 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 219237860 IVVRGOLSTRSIOL-WOJBJXKFSA-N 380.532 4.424 0 40 GIAB CN(CCCNC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 219411353 WOGXBUAQVPKRLL-UHFFFAOYSA-N 399.966 4.195 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 222454778 CDPJNHVHSAGNMW-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC)cc1 222798196 WZPLLBSSORUPQZ-NHCUHLMSSA-N 392.528 4.263 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSC(C)(C)C)c1 223193445 LJXPJXQTWSLQQP-JXAWBTAJSA-N 386.517 4.007 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1 224702856 ZPLUPDCWBVUPBQ-GOSISDBHSA-N 396.506 4.153 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225280965 OJVMCOKMIBNUDW-OAQYLSRUSA-N 384.495 4.010 0 40 GIAB CC[C@H](C)[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1Cc2ccccc2C1=O 225411332 OFQJDEBGBAHEAZ-WTOYTKOKSA-N 391.515 4.206 0 40 GIAB biogenic COc1cccnc1NC(=S)NCCCSCc1ccccc1Cl 225608454 XVVCMWZCCLAVAE-UHFFFAOYSA-N 381.954 4.354 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CCSCc3ccccc3)s2)cc1 225671058 BJNUACLPPDOWAO-UHFFFAOYSA-N 385.514 4.476 0 40 GIAB COc1ccc(CN2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1 306131128 JXJSNMFKEVFXGN-NRFANRHFSA-N 399.498 4.180 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)c1 408563115 IRMULQIQVRIXGO-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1Cl 408628760 XESJDEQYKPJXKC-UHFFFAOYSA-N 389.908 4.370 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@](O)(C(F)(F)F)C2)cc1 409099277 KSHROXSMARFNJZ-GOSISDBHSA-N 396.796 4.404 0 40 GIAB COc1ccccc1S(=O)(=O)NCCc1ccc(-c2ccsc2)s1 575414020 JJMIZBMFMQBJKF-UHFFFAOYSA-N 379.528 4.006 0 40 GIAB CCOc1ccc(CN[C@H]2CCC[C@@H](Oc3cccc(Cl)c3)[C@@H]2O)cc1 585288936 LJABUQKWQUDSNK-PWRODBHTSA-N 375.896 4.189 0 40 GIAB C[C@H](NC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1nccn1C 663466737 BNAPQAIUFIZDSN-TUKZGULFSA-N 386.499 4.078 0 40 GIAB CCc1ccc(NC(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)nc1 1672703306 WOUNQALUIKJNKX-UHFFFAOYSA-N 385.471 4.364 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCC(COc2ccc(C3CC3)nn2)CC1 1775967806 DWVGAYUKMJQCHL-UHFFFAOYSA-N 377.444 4.031 0 40 GIAB C[C@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 828216 GPLJXHWPKSSUNY-SHZLTDHESA-N 379.459 4.469 0 40 GIAB Cc1cc(S[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)ncn1 940220 UECTZUBVRIMGJW-CYBMUJFWSA-N 376.696 4.003 0 40 GIAB CC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 1033734 GOORKYHSICHCDZ-LBPRGKRZSA-N 384.526 4.253 0 40 GIAB CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2OC(C)C)NC(=O)N1 1095839 IHPIEHNXOSIMQU-NRFANRHFSA-N 394.471 4.154 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4C)C3)n2)cc1 1362687 FCBZWCJYZBOYMD-QGZVFWFLSA-N 377.444 4.073 0 40 GIAB O=C(O[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F)c1cccs1 1381269 NNGHNFUUWAWQHN-GOSISDBHSA-N 387.407 4.241 0 40 GIAB O=c1c(Br)c(Br)cnn1-c1cc(Cl)ccc1Cl 1393645 RPGHNQKBAIQOJI-UHFFFAOYSA-N 398.869 4.064 0 40 GIAB Cc1ccccc1OCC(=O)Nc1nnc(SCc2ccccc2F)s1 2302293 PAAZACYJMZHVJK-UHFFFAOYSA-N 389.477 4.295 0 40 GIAB CC(C)(C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 2475879 JIXDCQSAGJBMPA-SCZZXKLOSA-N 390.793 4.318 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccc(Br)c1 2502955 IOCQYUKBPBEEEV-UHFFFAOYSA-N 381.229 4.201 0 40 GIAB O=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2ccc(Cl)cc2)n1 2787120 RQNNNGDPJWIRAR-UHFFFAOYSA-N 399.731 4.382 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1 3297954 RQEABNRDLWMXQD-PABFRNLHSA-N 383.444 4.109 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cccc(Cl)c1 3482324 KDIWKFMFSVBAEW-UHFFFAOYSA-N 380.831 4.172 0 40 GIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(OC)cc(OC)c1 4134707 DHLXYDVONNPXJW-UHFFFAOYSA-N 397.452 4.471 0 40 GIAB CCOC(=O)[C@@](NC(=O)Nc1ccccc1C)(c1ccccc1)C(F)(F)F 4208144 AIWQYFCYHLHMCE-SFHVURJKSA-N 380.366 4.137 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2)c1ccccc1 4739298 XTFFPRQWNLQAEU-UHFFFAOYSA-N 377.371 4.080 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1 4816761 BQAKIIOXZALYQH-RTWAWAEBSA-N 390.487 4.463 0 40 GIAB COc1ccccc1NC(=O)N1CCn2cccc2[C@@H]1c1ccc(F)c(F)c1 4854431 KQHQFDOXCCFWCK-FQEVSTJZSA-N 383.398 4.412 0 40 GIAB Cc1ccc2nc(-c3cccnc3SCC(=O)N3CCC[C@H](C)C3)[nH]c2c1 4903248 DZRFLCKIBBZLPA-HNNXBMFYSA-N 380.517 4.284 0 40 GIAB CCOc1cc(-c2nn3c(C(C)(C)C)nnc3s2)cc(OCC)c1OCC 5015500 JKOMHAXQFIQYLM-UHFFFAOYSA-N 390.509 4.346 0 40 GIAB COc1ccc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)c2c1 5348154 IFDADFCORPUDCJ-UHFFFAOYSA-N 383.879 4.101 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccc(OC)c1 5501164 HCYFOBVGSCQZNX-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(F)cc2)NC(=O)N1 5560418 FZIYCRRMJXMEBP-INIZCTEOSA-N 393.340 4.111 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C(c1ccccc1)c1ccccc1 5936297 MQPJTFBAGDWJIW-GOSISDBHSA-N 385.463 4.340 0 40 GIAB Cc1cc(OCC(=O)Nc2nonc2-c2ccc(F)cc2)cc(C)c1Cl 6719834 SONHKHTZBJCALD-UHFFFAOYSA-N 375.787 4.163 0 40 GIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1cccc2ccccc12 6907831 PAXIIIICEPMKSK-UHFFFAOYSA-N 389.455 4.120 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1 7269675 YCVWKSLQWFKPPF-UHFFFAOYSA-N 392.908 4.209 0 40 GIAB Cc1ccc(C)c(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c1 7688086 BQHKDWOMYZZYKH-UHFFFAOYSA-N 385.514 4.465 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCOC1=O 7725811 IHRQJTXNZFQHIE-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccccc1F 7990590 QKFWTHKUJLKXKT-UHFFFAOYSA-N 378.429 4.291 0 40 GIAB Cc1ccsc1C(=O)OCc1nnc(-c2c(-c3ccccc3)noc2C)o1 8429230 QKQIHKLHSHVCNL-UHFFFAOYSA-N 381.413 4.427 0 40 GIAB O=C(CCNC(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3o2)cc1 8744675 PIDANHFJMISNCU-UHFFFAOYSA-N 385.423 4.253 0 40 GIAB Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1NC(=O)c1ccco1 9605726 RUPLYGXGZWHOPT-UHFFFAOYSA-N 387.439 4.294 0 40 GIAB CC[C@@H](OC(=O)CCC(=O)c1ccc(C)s1)C(=O)Nc1ccc(F)cc1 11010430 RACGOFSDUZUJID-MRXNPFEDSA-N 377.437 4.119 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1 11057638 IPKBKYFLEHRKED-UHFFFAOYSA-N 385.420 4.169 0 40 GIAB O=C(NC1(c2ccc3c(c2)OCO3)CCCC1)c1ccc(OC2CSC2)cc1 12155611 DZKLGPBLVVQTGQ-UHFFFAOYSA-N 397.496 4.109 0 40 GIAB Cc1noc(-c2cnc(NCCc3c(C)noc3C)nc2-c2ccco2)c1C 12186830 PEDIAOPNCHSYCL-UHFFFAOYSA-N 379.420 4.268 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccccc2)cc1OC 12344245 ZYDRZHXQSFNNDP-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB COC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)Cc3ccc(OC)cc3)cc12 12742027 AXJGBYWQSCHJBJ-UHFFFAOYSA-N 393.439 4.228 0 40 GIAB Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1[C@H](C)c1ccccc1 12746493 MTSPYTRYKOYZRA-MRXNPFEDSA-N 376.456 4.075 0 40 GIAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@@H]1CCCO1 12824744 BGVDIGIPUFITIG-IBGZPJMESA-N 376.456 4.236 0 40 GIAB NC(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 12921542 QCUAUUKTYHWIMK-UHFFFAOYSA-N 396.830 4.249 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)OCC(F)(F)F)CC1 12924254 HENDQMUIEFOTBV-UHFFFAOYSA-N 399.196 4.343 0 40 GIAB Cc1ccc(CSCCNC(=O)c2sc(-c3ccccn3)nc2C)cc1 12977685 JMUJYUBAAWNTES-UHFFFAOYSA-N 383.542 4.485 0 40 GIAB O=C(Nc1nc(CN2CCCCCC2)cs1)c1ccc(OC(F)F)cc1 13007488 WAJQWURQWCHXKE-UHFFFAOYSA-N 381.448 4.373 0 40 GIAB COc1ccc(-c2noc([C@@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3)n2)cc1 13037013 HCXOFAKXLJOAMS-QGZVFWFLSA-N 377.444 4.389 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 13132063 QMSKNKMPIMSMMX-HZPDHXFCSA-N 390.274 4.322 0 40 GIAB Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccncc1 13712685 ZQCCZAASMHKQIL-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB COc1ccc(CCC2CCN(Cn3nc(C)n(C4CC4)c3=S)CC2)cc1 14200371 ABXXKPNQQPBBJX-UHFFFAOYSA-N 386.565 4.368 0 40 GIAB C[C@H]1CCCN(Cn2nc(-c3ccncc3)n(Cc3ccccc3)c2=S)C1 14229569 SGXMUDGPUFVIEA-KRWDZBQOSA-N 379.533 4.214 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc(C)c1Cl 14398074 KOUCAFNRPBXCKN-GOSISDBHSA-N 386.923 4.069 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1OCC 14711678 VLRHDUTYUFDQTK-HNNXBMFYSA-N 396.491 4.301 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1F 15693847 JQFNJHNNTOOWJW-CQSZACIVSA-N 387.430 4.086 0 40 GIAB COc1cccc(N(C(=O)c2cnc(C)cn2)c2nc3ccccc3s2)c1 16005731 NVOOXJJVSOVFPA-UHFFFAOYSA-N 376.441 4.382 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1OC 16086575 OIFXEEQVMGBULI-MRXNPFEDSA-N 397.496 4.410 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3)c2)c1 17334489 SFUOFQPMKQLFCJ-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB COc1ccc(NC(=O)CN2CCc3cc(-c4csc(C)n4)ccc32)cc1 17524503 RZLOOANFMCZXMG-UHFFFAOYSA-N 379.485 4.128 0 40 GIAB Cc1nc(C(=O)N2CC[C@H](C)Sc3ccccc32)nn1-c1ccc(F)cc1 17525780 DMTUBFCVRYAGKN-ZDUSSCGKSA-N 382.464 4.246 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18030540 HMGLOWXPANVKNZ-VJBWXMMDSA-N 398.462 4.042 0 40 GIAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@@H](NC(=O)c2ccccn2)C1 19461654 PLALATJBUBBUBH-IBGZPJMESA-N 394.906 4.423 0 40 GIAB c1csc(-c2nc(Sc3nnc(CN4CCCC4)o3)c3ccccc3n2)c1 20667904 MLUDKDKSQRUBAV-UHFFFAOYSA-N 395.513 4.488 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 20915307 OLSREJNVPDYQHI-UHFFFAOYSA-N 395.890 4.322 0 40 GIAB CCc1ccc2oc(C(=O)Nc3nc(-c4ccc(C)s4)ns3)cc(=O)c2c1 21806088 VQOWSMYNBSSYRW-UHFFFAOYSA-N 397.481 4.496 0 40 GIAB COc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1Br 22009647 HNUPZEVLICFZOR-UHFFFAOYSA-N 378.241 4.402 0 40 GIAB O=C(CN1CCc2ccccc2C1)Nc1nc(-c2ccc(Cl)cc2)cs1 22387936 AYMPMQRHZVQLAZ-UHFFFAOYSA-N 383.904 4.460 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1cccnc1Sc1ccccc1 22508031 RXTPRZVRJFINPH-UHFFFAOYSA-N 388.496 4.321 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 22519691 UFBQVZWQYYLIRQ-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)Cc1ccccc1Cl 22892997 GLOBPBYCKKBGEU-UHFFFAOYSA-N 390.871 4.215 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)c1ccc2c(c1)OCCCO2 24925111 LRWNEZYELPIJCD-HSZRJFAPSA-N 399.450 4.244 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1OC 26746085 VTFGGKSURMXQJJ-UHFFFAOYSA-N 384.457 4.224 0 40 GIAB O=C(COc1ccccc1Cl)NC[C@@H](c1cccs1)N1CCCCC1 27580662 JLSLOIHGHBBGCH-INIZCTEOSA-N 378.925 4.124 0 40 GIAB C[C@H](C(=O)Nc1cccc2ncccc12)N(C)CCCOc1ccc(F)cc1 30269053 XHBDRCUEBHOMGZ-MRXNPFEDSA-N 381.451 4.102 0 40 GIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1ccc2oc(=O)[nH]c2c1 31256975 ZPHMRFPCQPAOTA-UHFFFAOYSA-N 383.791 4.001 0 40 GIAB CC(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)(c2ccccc2)CC1 32644680 UUIONIVEPHPDGG-UHFFFAOYSA-N 390.405 4.224 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1 32759086 AZMUYAVEZSPPCM-UHFFFAOYSA-N 398.459 4.392 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)COc1cccc(Br)c1 32781323 CKODSYSVKWDBDD-HNNXBMFYSA-N 380.307 4.425 0 40 GIAB CC(C)c1ccccc1OC[C@@H](O)CN1CCC(C(=O)c2ccccc2)CC1 32900882 NJBGNLMYLNNDDC-NRFANRHFSA-N 381.516 4.145 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ccc(NC(=O)c3ccccc3)cc2)c1 32910855 PYDATDWCOLPCJG-UHFFFAOYSA-N 388.423 4.159 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 35597657 QCBNOPVTWYXIDF-UHFFFAOYSA-N 387.361 4.174 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38903604 BWFHXDSSGQHIKR-HNNXBMFYSA-N 395.434 4.049 0 40 GIAB CCCOc1ccc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 40141602 UEIICLRHOUGDJO-YUWCZGPHSA-N 393.462 4.267 0 40 GIAB CCc1ccc(-c2n[nH]c(SCc3csc(-c4cnn(C)c4)n3)n2)cc1 40146119 UNNIXAJHARGETI-UHFFFAOYSA-N 382.518 4.183 0 40 GIAB Cc1cc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1Cl 44874981 FNJNCABNLLVKBL-UHFFFAOYSA-N 386.923 4.330 0 40 GIAB NC(=O)c1cccc(Oc2ccc(NC(=O)Cc3cccc4ccccc34)cn2)c1 58196050 RLFWKYWOSYVQJA-UHFFFAOYSA-N 397.434 4.307 0 40 GIAB Cc1nc(NCCc2ccccc2)sc1C(=O)NCCCc1ccccc1 71326510 DXDUHZIGODWJJJ-UHFFFAOYSA-N 379.529 4.469 0 40 GIAB CCc1oc2ccccc2c1CNC[C@@H](O)Cn1cnc2cc(C)c(C)cc21 72289907 LOXOHBBCMSIXJK-QGZVFWFLSA-N 377.488 4.112 0 40 GIAB CCc1nccn1-c1cccc([C@@H]2CCCN(Cc3ccc(OC)cc3)C2)n1 72379121 KNBPVFLXYWMHFN-LJQANCHMSA-N 376.504 4.218 0 40 GIAB O=S(=O)(c1ccccc1Br)N1CCC(c2cccs2)CC1 77103546 CIGPZGQCDRAVOM-UHFFFAOYSA-N 386.336 4.079 0 40 GIAB Cc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)nn(C(F)F)c2C)cc1 78814135 GGTCJGCBKFWVBA-KRWDZBQOSA-N 379.476 4.063 0 40 GIAB COc1ccccc1CN(Cc1noc(-c2cccc(C)c2)n1)C[C@H]1CCCO1 89678041 TUZXEKHLNUPLQE-HXUWFJFHSA-N 393.487 4.235 0 40 GIAB CCOC(=O)c1sc2ncnc(N[C@H](c3cnn(C)c3)C(C)(C)C)c2c1C 95409777 FNWDCTMHIBKJFY-OAHLLOKOSA-N 387.509 4.109 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCN2C3=O)cc1Cl 97944055 KJXZMBJEDKXPRX-LJQANCHMSA-N 383.879 4.303 0 40 GIAB CC(C)[C@@H](NC(=O)N[C@@H]1CCc2cc(Cl)ccc21)c1nnc2ccccn12 101995985 DCZQDPWNDCEZMV-SJLPKXTDSA-N 383.883 4.067 0 40 GIAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCO 104123706 LURDLSYBSSBOFM-FXUDXRNXSA-N 391.512 4.078 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N(CCc1cccs1)C1CCOCC1 206674689 YXQAKLQXVAZJIH-UHFFFAOYSA-N 380.513 4.403 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 219077908 ISBHSJOHYOKSIX-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 222434921 GJZOQHNGDKLWQB-LJQANCHMSA-N 380.532 4.214 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1C 223718558 AUTGSTNMKJVBLU-QFIPXVFZSA-N 394.559 4.302 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224706383 PUTBPBJLQZGOSW-IBGZPJMESA-N 398.572 4.421 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225054002 FAFVMGTVXLWMRV-RTBURBONSA-N 398.572 4.419 0 40 GIAB Cc1cccc(CSCCCNC(=S)Nc2ccc3c(c2)OCCO3)c1 225603837 PBGKVVDBCRUTLK-UHFFFAOYSA-N 388.558 4.376 0 40 GIAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225689218 SUQSCGUCERRKCB-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)c1 225767195 FVNUIGUDWKJMQL-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1 225790969 DIIUWXMUBBXBNF-MRXNPFEDSA-N 386.517 4.234 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 244058142 TXDQXFQQSWJKBA-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2noc(-c3cccs3)n2)C1 253400036 KJVPUHJJKZHREJ-NSHDSACASA-N 391.855 4.149 0 40 GIAB Cc1noc(C)c1-c1cnc(CC[C@@H]2CCCN2C(=O)c2ccc(F)cc2)cn1 257255480 KHQQPSHTESIQHG-IBGZPJMESA-N 394.450 4.125 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(C)cc1O 408619193 GSLWZHKKNVGKHL-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB Cc1ccnc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 408625163 WRCNIGPMWNJKNF-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 408628693 WCDVYBWCHIZCBN-UHFFFAOYSA-N 393.468 4.221 0 40 GIAB COc1cc(C2(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CCCC2)ccc1C 519396764 ZGTHDXKIEGYMMW-UHFFFAOYSA-N 395.499 4.245 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1Cc1ncccc1Cl 528439668 NTDNKXLNASXUOX-OAQYLSRUSA-N 396.922 4.170 0 40 GIAB Cc1c(NC(=O)Nc2ccnc(-c3ccccc3)c2)cnn1C1CCOCC1 560412117 VKOJIMDRVSZWBM-UHFFFAOYSA-N 377.448 4.249 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCC(=O)c3cccn32)c(-c2nc3ccccc3[nH]2)c1 574147340 GTVMUJMZJNTLOO-HXUWFJFHSA-N 384.439 4.496 0 40 GIAB O=C(NC[C@H](OCCO)c1cccs1)C1(c2ccc(Cl)cc2)CCCC1 575622189 XLFQXEYBAUNAGX-KRWDZBQOSA-N 393.936 4.080 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC[C@H](Cc2cc(Nc3ccccn3)ncn2)C1 585291404 CEQJXCKPLQPZPV-YVNCXZRQSA-N 399.498 4.110 0 40 GIAB Cc1ccncc1CC(=O)NC1(c2noc(CC3CCCC3)n2)CCCCCC1 613073646 BRTXQGHMDBXVLY-UHFFFAOYSA-N 396.535 4.414 0 40 GIAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237580 FADCIZLPRMXZGB-IBGZPJMESA-N 395.425 4.091 0 40 GIAB CC(C)c1ccccc1N(C)S(=O)(=O)c1ccnn1CCc1ccccc1 622001549 ZQVFOXSVXGVPGW-UHFFFAOYSA-N 383.517 4.074 0 40 GIAB CC(C)n1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)n1 1615153101 AHIQSDMHXDEMJK-UZLBHIALSA-N 384.499 4.123 0 40 GIAB O=S(=O)(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ccns1 1660506165 XHJHFICIUDSWMO-SFHVURJKSA-N 390.555 4.151 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](COc3ncccc3C(F)(F)F)C2)c(C)o1 1775995052 SLFPIHSYGZHFAH-AWEZNQCLSA-N 382.382 4.241 0 40 GIAB COC1CCC(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)CC1 2037845784 LAJXJAAYMXGYHS-UHFFFAOYSA-N 387.499 4.055 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242852 VWHZRAOIVMLYMH-BJESRGMDSA-N 388.515 4.117 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1 680911 ZPYAJJZTMDRKJR-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@@H]1c1ccccc1 855098 BIHSXOPZZYMVEJ-OAQYLSRUSA-N 381.522 4.375 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 1003954 CBSQHJBIJZTLDR-UHFFFAOYSA-N 380.488 4.329 0 40 GIAB Cn1ccnc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1044256 HZWNRSAJGJUGBH-UHFFFAOYSA-N 383.317 4.189 0 40 GIAB COc1cccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCC2)c1 1224449 NUPXXSGDROKDSH-UHFFFAOYSA-N 377.440 4.387 0 40 GIAB CC(C)(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1 1381700 GHJFPRGEXKGBME-UHFFFAOYSA-N 398.941 4.297 0 40 GIAB Cc1cc(=O)oc2cc(OCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 1631596 HWDOSUKXDDAFDC-UHFFFAOYSA-N 392.407 4.364 0 40 GIAB biogenic CCN(Cc1ccccc1)C(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1 1675091 CLXPXVVFQRGADL-UHFFFAOYSA-N 375.516 4.429 0 40 GIAB CCCCOc1ccc(C2=N/C(=C/c3cc(OC)ccc3OC)C(=O)O2)cc1 2089354 YKILGXHTBBHAIG-XMHGGMMESA-N 381.428 4.227 0 40 GIAB Cc1ccc(Cn2c(N)c(C(=O)OC(C)(C)C)c3nc4ccccc4nc32)cc1 2253446 FBGIPQGINBJNME-UHFFFAOYSA-N 388.471 4.479 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12 2368492 VWXPVBGTWCMVDB-OAHLLOKOSA-N 387.487 4.301 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3Cl)n3nnnc3N2)cc1 2915361 SUWNOPUJQADAOS-HZPDHXFCSA-N 376.247 4.135 0 40 GIAB Cc1cc(OCCCC(=O)OCC(=O)Nc2cccc(F)c2)ccc1Cl 3256530 DENHJTDGTQFGGS-UHFFFAOYSA-N 379.815 4.128 0 40 GIAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 3874737 DIJBBUIOWGGQOP-QJSKAATBSA-N 396.549 4.342 0 40 GIAB C[C@]12C(=O)N(c3ccccc3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 4545834 OCVIWFTWHXETLP-PQNGQFLHSA-N 384.435 4.128 0 40 GIAB CCOc1cccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 4616917 WBKQCOZJFJWFND-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB COc1ccc(-c2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1OC 4939094 VKEWQGMMTOLRHJ-UHFFFAOYSA-N 397.481 4.189 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2cccs2)cc1OC 5256290 ZFOZUCNDDANPRV-LJQANCHMSA-N 383.473 4.204 0 40 GIAB C[C@@H](CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 5676644 UKSZEFOHGSIMLV-MVWFNDIXSA-N 398.591 4.040 0 40 GIAB COC(=O)CCCn1c(C)cc(C(=O)CSc2nc3cc(C)ccc3[nH]2)c1C 6292277 RWXUVBSBYFRWEJ-UHFFFAOYSA-N 399.516 4.218 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C 6732596 ZULOCXQXAOBPLB-UHFFFAOYSA-N 386.517 4.337 0 40 GIAB CCCCCn1nc(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2c1=O 6790482 SWYNRNLRHRBWJI-UHFFFAOYSA-N 377.444 4.042 0 40 GIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(-n2ccnc2)cc1 7050191 ISEHVGNEEIPEPO-LBPRGKRZSA-N 396.299 4.219 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 7360856 MYYHNYJPDXVKRD-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB COc1ccc(C(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)cc1 7648904 KLJKWELNZLDEKI-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB C[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N1CCCCCC1 7853318 OEMNYVNJRKRCHO-LBPRGKRZSA-N 380.514 4.304 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1)N[C@H]1CCCc2ccccc21 8133068 CLZRPHRFUCCMAO-FQEVSTJZSA-N 377.513 4.217 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ncc(-c2ccccc2)o1 8151879 DFKGABGEWNYHNA-UHFFFAOYSA-N 389.377 4.431 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)NC[C@H](c3cccs3)N3CCCC3)cc2)n1 8427811 WHCZATLACFJLRB-HXUWFJFHSA-N 394.544 4.118 0 40 GIAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1 8471257 TYAMYGGNGTVDHW-ZCQKWSGTSA-N 397.883 4.337 0 40 GIAB COc1cc(CNn2cn[nH]c2=S)ccc1OCc1c(F)cccc1Cl 8471377 BMEKRDJSLSCKCS-UHFFFAOYSA-N 394.859 4.064 0 40 GIAB CCn1c(SCC(=O)Nc2ccc3oc(C)nc3c2)nnc1-c1cccs1 9376478 KPWFESOVEMVASO-UHFFFAOYSA-N 399.501 4.207 0 40 GIAB C[C@@H](c1nnc(S[C@H](C)C(=O)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9595514 LLMOTGODNLVBOU-LSDHHAIUSA-N 398.507 4.393 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1Cc1ccccc1 9882379 ONXQREHMPQJVOQ-UHFFFAOYSA-N 393.516 4.110 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCc1ccccc1F 10236970 AQEDRSISLGBTIV-UHFFFAOYSA-N 383.423 4.200 0 40 GIAB COc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c(OC)c1 11524037 OYRYIAQWCGHXBS-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB O=C(c1ccc2ccccc2n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393159 QBILJLDKQUWHEP-UHFFFAOYSA-N 399.416 4.212 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCCCCC1 12587202 UEXSLEOZYXHYIM-UHFFFAOYSA-N 386.517 4.406 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(-c4ccc(C)cc4)n3)ccc21 12795227 DTKPRCDKSYPYBP-UHFFFAOYSA-N 384.526 4.498 0 40 GIAB Cc1ccc(CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cs2)cc1 13010398 WMEHWRDSNANKES-UHFFFAOYSA-N 397.525 4.024 0 40 GIAB CC(C)Oc1cccc(CCCNS(=O)(=O)Cc2c(F)cccc2Cl)c1 13648768 LZACUOZLZHNCBB-UHFFFAOYSA-N 399.915 4.319 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2 13695018 VLISNCPYDFNJEM-UHFFFAOYSA-N 378.472 4.417 0 40 GIAB Cc1ccc(NC(=O)CCCn2nc(-c3cccs3)ccc2=O)cc1Cl 13698621 AKOCNLJRYXBCJV-UHFFFAOYSA-N 387.892 4.353 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)NCCSCc1c(F)cccc1Cl 14399967 WRLRZXXFEBNQQB-LBPRGKRZSA-N 385.863 4.435 0 40 GIAB CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2cccc(C)c2C)n1 15019475 HASJHQFUECWNTJ-UHFFFAOYSA-N 382.489 4.218 0 40 GIAB CC(C)(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 15052780 MAPWFKMTLRBCGX-LGMDPLHJSA-N 386.517 4.033 0 40 GIAB CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)Cc1ccco1 15482508 ARCOBJMRUWWLCA-UHFFFAOYSA-N 386.455 4.203 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccnc2)c1 15839932 FOENZUOYZHHVAF-FQEVSTJZSA-N 382.847 4.272 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)cc1OC 16087322 HGAPYSMBPWCXAE-SNVBAGLBSA-N 390.288 4.050 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C)c4C)c3)C(=O)[C@H]2C1 18241117 RKKNHKGQYSVHOI-UXHICEINSA-N 388.467 4.401 0 40 GIAB Cc1ccc(Cc2ccc([C@H]3CCCN3C(=O)Cc3c(C)noc3C)nc2)cc1 19688551 UCZSQSXKFWHVQF-HSZRJFAPSA-N 389.499 4.492 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1OC 20047889 RLEVKOAETVLJHT-QFIPXVFZSA-N 397.496 4.080 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 20491877 DIIJMRYCCNHENK-UHFFFAOYSA-N 380.897 4.089 0 40 GIAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1Br 20609843 ZIJUFHIWGGXWIA-UHFFFAOYSA-N 393.244 4.435 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCCc3ccccc32)cc1 22917855 LKNHBMBYUCKAAL-UHFFFAOYSA-N 376.456 4.392 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(CN3CCc4ccccc4C3)cs2)cc1 23865893 DRFKYIZDMKTREQ-UHFFFAOYSA-N 377.513 4.191 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)s2)CC1 24601121 UDCYCYHOHAZERA-UHFFFAOYSA-N 387.936 4.160 0 40 GIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2O)CC1 24751074 HILPPDOKYPKYGI-UHFFFAOYSA-N 382.847 4.268 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2coc(-c3ccccc3)n2)cc1OC 25617228 IASOJKMPKLGEDE-IBGZPJMESA-N 392.455 4.265 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nc(C)c(C)n2CC(C)C)cc1 26051633 PBKIPBJAIPZUNM-OAHLLOKOSA-N 387.549 4.328 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Nc1cccc(NS(C)(=O)=O)c1 30026840 BXKMUAYTGIPZBF-CABCVRRESA-N 389.521 4.011 0 40 GIAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)Cc1c(F)cccc1Cl 32912101 JEMUVFYZSFUZHR-UHFFFAOYSA-N 385.870 4.265 0 40 GIAB CC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccco2)cs1)c1ccccc1F 32976344 HWYHTQDLDQCNFA-MDZDMXLPSA-N 399.447 4.232 0 40 GIAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)C3CCCCC3)nc12 33067834 KXDQDTJCDJJFTK-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB Cc1cc(OC(=O)c2ccc(C=O)cc2)cc(OC(=O)c2ccc(C=O)cc2)c1 35585908 OHPHIRUQZCUIBK-UHFFFAOYSA-N 388.375 4.058 0 40 GIAB C[C@H]1Cc2ccccc2N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 36451923 YLKJHFYTPYCILR-KXBFYZLASA-N 391.496 4.470 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N1c2ccccc2C[C@@H]1C 39572159 BFXPODVGSGIXCC-STQMWFEESA-N 382.464 4.069 0 40 GIAB CC(C)C(=O)N1CCC(NC(=O)Nc2ccccc2SC2CCCC2)CC1 40104982 XMTUFCIWHOISRT-UHFFFAOYSA-N 389.565 4.490 0 40 GIAB CCN(CC)Cc1cccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2C)c1 40139414 HCIUULYFHDFCGP-UHFFFAOYSA-N 394.494 4.092 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1 43159247 IFHTTYQAAWUTQE-MRXNPFEDSA-N 392.356 4.489 0 40 GIAB COc1ccc(O[C@H](C)C(=O)N(C)c2ccc(Br)cc2C)cc1 58033470 WJESFFBYDRDHJI-CYBMUJFWSA-N 378.266 4.196 0 40 GIAB Cc1cc(-c2cc(=O)n(CCC(=O)c3ccccc3)nc2-c2cccs2)on1 72337065 DUVZEHRHVQHOCZ-UHFFFAOYSA-N 391.452 4.208 0 40 GIAB COc1ccc(CN2CCC[C@@H]2c2nccnc2-n2ccnc2C(C)C)cc1 72359240 AOYVCHGJRFAGLH-LJQANCHMSA-N 377.492 4.131 0 40 GIAB CC(C)Nc1ncccc1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1Cl 78999508 ITQHCLGFQBOXOZ-LLVKDONJSA-N 396.274 4.393 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCCNc1nc2ccccc2s1 84028598 BTSMBUOXGSWKMK-UHFFFAOYSA-N 380.448 4.134 0 40 GIAB C[C@@H]1CN(c2ccccc2NC(=O)c2csc(-c3ccccn3)n2)C[C@@H](C)O1 84713931 RSXIVDWZGRXWSY-HUUCEWRRSA-N 394.500 4.071 0 40 GIAB COc1cccc(C(=O)Nc2ccc(C)cc2-c2nc3ccc(C)cc3[nH]c2=O)c1 89626410 QKHRPJRKEJMBGQ-UHFFFAOYSA-N 399.450 4.468 0 40 GIAB O=C(NCc1nc(-c2cccnc2)no1)Nc1sc2ccccc2c1Cl 89866550 YSUPIBAREZSMSQ-UHFFFAOYSA-N 385.836 4.321 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cc(C)oc2C)cs1 95953908 FDACPTLBOKXBRI-UHFFFAOYSA-N 390.486 4.066 0 40 GIAB COc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc(C)cc(C)c2)C3)c1 96046651 UGWRMWLGZLEYRG-UHFFFAOYSA-N 392.543 4.440 0 40 GIAB C[C@H]1CCCN1C(=O)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 96146553 HRACUQMWSAQCKL-INIZCTEOSA-N 399.498 4.410 0 40 GIAB CC[C@@H](CO)NC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1 96154527 QZKLENQBDBCAAM-HNNXBMFYSA-N 393.468 4.119 0 40 GIAB COc1cc(S(=O)(=O)Oc2ccnc3ccc(Cl)cc23)ccc1Cl 96305754 RJGXGLLOWLAWBP-UHFFFAOYSA-N 384.240 4.318 0 40 GIAB Cc1ccc(NC(=O)/C=C\c2ccccc2)cc1NS(=O)(=O)c1ccccc1 98007637 CLKNOTRDDIEGCG-SQFISAMPSA-N 392.480 4.448 0 40 GIAB C[C@H](Oc1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1)C(=O)c1ccccc1 101687794 IWLIPODLAROHTE-VAKZPMALSA-N 389.451 4.038 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2ccc(C)cc2C)S(C)(=O)=O)cc1 113961678 PDKJWPKOBYHCOI-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 142105918 GVYVXRZCXKXMCA-FQEVSTJZSA-N 399.487 4.445 0 40 GIAB COC(=O)c1ccccc1C(=O)N1CCS[C@H](c2ccccc2Cl)CC1 206992708 BHRUWYQWMHKTBX-SFHVURJKSA-N 389.904 4.447 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 219330230 IKJLKCAETDZORI-HXUWFJFHSA-N 385.504 4.227 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4F)no3)C2)c(C)o1 220692357 QFUDXMJAVWZKRF-HNNXBMFYSA-N 383.423 4.180 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3c(C)c(C)n(CCOC)c3C)N21 222719519 KGEJMYFIXYTJBE-DUXKGJEZSA-N 398.576 4.434 0 40 GIAB COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1C 222962977 MKSIQWXMNHZPBS-UHFFFAOYSA-N 383.879 4.437 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3c(C)cc(C)cc3C)CC2)cc1 223123194 ISGSLUYMHZXDIZ-UHFFFAOYSA-N 380.488 4.111 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(OC)c1 224549335 SYAJBQATUOVEPT-UXHICEINSA-N 378.501 4.089 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225127389 JFVGTAGCYGIGDQ-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225453696 RBIJCCSCAAOOHE-SFHVURJKSA-N 384.545 4.029 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225472291 WHBAUUNQONHWLR-IBGZPJMESA-N 380.532 4.124 0 40 GIAB Cc1ccc(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)c(C)c1 225738717 DFMBCJJEYHUMEX-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CCCOc1ccc(NC(=O)C2(OCCC)CCCCC2)cc1C(=O)OC 225851258 QVBDJWLCIYSYDD-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB Nc1cc(Br)ccc1-c1ccc(C(=O)N2CCc3ccccc32)o1 226304290 CPWCBEDMPRKLHU-UHFFFAOYSA-N 383.245 4.494 0 40 GIAB O=C(Nc1ccc(Cl)cc1)N1CC[C@H](Oc2ccc(Br)cn2)C1 238842169 HWWLLJHFOHYLEK-AWEZNQCLSA-N 396.672 4.183 0 40 GIAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Cl)cc1O 260775157 POXDYZYAWZCDCW-CNOZUTPLSA-N 389.908 4.429 0 40 GIAB COC(=O)c1c(NC(=O)CSCc2ccccc2C)sc2c1CCC2 408576462 VHIXHWDDOOSQHQ-UHFFFAOYSA-N 375.515 4.204 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc1 408584904 WLBQVIORBOLTKE-UHFFFAOYSA-N 387.505 4.204 0 40 GIAB O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1 516523346 NJMXMRVMIOEVON-OAHLLOKOSA-N 396.244 4.062 0 40 GIAB COc1cncc(-c2nc(-c3ccc(OC(C)C)cc3C(F)(F)F)no2)n1 521681373 VSJBHPXQXUBNSH-UHFFFAOYSA-N 380.326 4.008 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccccc1)c1cn(CC(C)C)c3cccc(c13)N2 524730829 YRUUDQPYSPLAJD-QFIPXVFZSA-N 399.494 4.498 0 40 GIAB biogenic Cc1nc(-c2ncccn2)sc1C(=O)Nc1ccc(Oc2cccnc2)cc1 565709342 SJQSJIMSTRLMHD-UHFFFAOYSA-N 389.440 4.348 0 40 GIAB CC(C)(C)c1ncc2c(n1)C[C@H]1CC[C@H]2N1C(=O)NC[C@H]1C[C@@H]1c1ccccc1 624286106 JXKULJYPKYCARR-NEYJZJCJSA-N 390.531 4.349 0 40 GIAB C[C@H](CS(=O)(=O)Cc1ncc(Br)cc1Cl)c1ccccc1 656556785 NWJZPBSZGKEWNT-LLVKDONJSA-N 388.714 4.216 0 40 GIAB Cc1ccc(-n2cc(C(=O)Nc3cnc4c(c3)COCC4)c(C(C)(C)C)n2)cc1 679079073 UKFZWUMCKJYWFK-UHFFFAOYSA-N 390.487 4.198 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1 1399097 RHMFUYWFRURFDB-UHFFFAOYSA-N 383.757 4.276 0 40 GIAB Brc1[nH]c(Br)c(Br)c1Br 2519501 MIIWISWSCMVZHG-UHFFFAOYSA-N 382.675 4.065 0 40 GIAB biogenic Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C 2656538 SPQLTEKSGYGMBM-UHFFFAOYSA-N 384.819 4.407 0 40 GIAB CCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(F)cc1 2706374 QPLRTLCAPMLUQL-UHFFFAOYSA-N 375.498 4.218 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(F)c1 3329987 BQQZTBDHYCTTRU-JKSUJKDBSA-N 385.483 4.237 0 40 GIAB CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)c2c1 4169894 YCHQSYSEFTVNKN-UHFFFAOYSA-N 385.485 4.057 0 40 GIAB O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1C(F)(F)F 4357758 CZESIILFCCQORK-UHFFFAOYSA-N 379.363 4.486 0 40 GIAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2sc(-c3ccccc3)nc2C)c1 4358716 UCLAQUPZRVHGTN-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)c1 4359576 HKLBGGPUTFYILJ-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1 4783691 CZIMQQSJKOCNDI-NSHDSACASA-N 380.227 4.010 0 40 GIAB Cc1ccc(OCCCCn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 5183186 RQBFUOZOCCMIMF-HNNXBMFYSA-N 383.517 4.145 0 40 GIAB COc1ccc(-c2nonc2NC(=O)/C=C/c2ccc(Cl)cc2)cc1OC 5488601 KPLUMWOEGQZOPQ-BJMVGYQFSA-N 385.807 4.059 0 40 GIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)ccc1O 6464554 OBZFUZZSKOCONQ-CKUXNOBLSA-N 395.499 4.299 0 40 GIAB O=C1CSC2=NC(c3ccc(Br)cc3)=C[C@H](c3ccccc3)N12 6618359 WOMOZYUCPWVJOA-MRXNPFEDSA-N 385.286 4.476 0 40 GIAB O=C(COC(=O)COc1ccc2ccccc2c1)Nc1ccc(F)c(Cl)c1 6887161 VAZWMTDUCSRSIO-UHFFFAOYSA-N 387.794 4.193 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1Cc1cccs1 7235303 XOKKFUXAGHTHRO-UHFFFAOYSA-N 386.546 4.196 0 40 GIAB COc1cccc(/C=C(/C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)c1 7488766 XYRZULNVTXMTGT-HMMYKYKNSA-N 383.451 4.429 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2nn3cc(-c4ccccc4)nc3s2)c1 7723863 AGOLYLJZKQAWFQ-AWEZNQCLSA-N 378.457 4.172 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3cccc4ccccc34)n2)cc1 7759282 AYGSKAIJQKJNDX-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB O=C(OCCOc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1 7761798 UCANHNKMWYZGRD-UHFFFAOYSA-N 379.195 4.336 0 40 GIAB COc1ccc(-c2nc(C(=O)NCc3ccccc3Cl)cs2)cc1OC 7952313 HTWULOBJSVPUSN-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H](Sc1ccccc1)c1ccccc1 7986853 FCSMZPIAQLVNDG-GCJKJVERSA-N 391.492 4.476 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(Cl)cc2Cl)c1 7997740 JLSUYBCCJNXFSP-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB COc1cccc(-n2nc(C)c(CCC(=O)Nc3cccc(C(C)=O)c3)c2C)c1 8076748 WOHQPAFJYYVPTL-UHFFFAOYSA-N 391.471 4.272 0 40 GIAB CCOCc1c(C(=O)NC[C@H](c2ccco2)N2CCCC2)oc2ccccc12 8231373 AMAKHVZHEVYIOP-GOSISDBHSA-N 382.460 4.129 0 40 GIAB O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2c[nH]c3ccccc23)o1 8325388 BERBMPCLQPZXCO-UHFFFAOYSA-N 391.456 4.043 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 8434106 DPVPNSZPDJJPTG-IAGOWNOFSA-N 394.858 4.356 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)Cc1ccc2c(c1)OCO2 8724731 MFGUMDJYKCKCNU-NSHDSACASA-N 381.259 4.181 0 40 GIAB COc1cccc(NC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)c1 8765405 FMQCRDPTYPABAR-UHFFFAOYSA-N 377.396 4.346 0 40 GIAB biogenic CCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccccc2F)cc1 8917436 NDGURFGGRXLKSE-INIZCTEOSA-N 385.395 4.071 0 40 GIAB COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)C(F)(F)F)c1OC 9260772 SKBARHSNCVCFGQ-INIZCTEOSA-N 392.377 4.252 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccc(F)cc1 9377754 GBSPXEAWSRFVKG-GOSISDBHSA-N 392.261 4.314 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)n1cnc2ccccc2c1=O 9450494 XZHKDGXKJRFJLM-JTQLQIEISA-N 395.768 4.268 0 40 GIAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccccc1N1CCCC1=O 10797710 LHDPJCLZVVPFBO-UHFFFAOYSA-N 382.441 4.195 0 40 GIAB O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cccc(C(F)(F)F)c1 11145026 UYOSYAIMZGNGGA-UHFFFAOYSA-N 388.345 4.481 0 40 GIAB CCCOc1cc2c(cc1CN(C)Cc1cc(O)nc3ccccc13)OCO2 12188485 UCSOTYBRAZVGJH-UHFFFAOYSA-N 380.444 4.090 0 40 GIAB Cc1oc2ccc(O)cc2c1C(=O)NC[C@H](c1ccc(F)cc1)N1CCCC1 12199304 UPEUKDXTLPZPDC-LJQANCHMSA-N 382.435 4.153 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 12550962 WHKKILIXYLBAQP-GFCCVEGCSA-N 396.299 4.219 0 40 GIAB CCOc1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1OCC 12778167 BJEJOXHVIYBWFG-INIZCTEOSA-N 382.460 4.014 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCCOc1ccc(C(C)=O)cc1)O[C@@H](C)C2 12798141 KTSPMLIPFWNHBV-HNNXBMFYSA-N 397.471 4.409 0 40 GIAB O[C@@H](COc1cccc2ccccc12)Cn1cc[n+](Cc2ccccc2Cl)c1 12848719 SUKQYNSHGLDJHZ-HXUWFJFHSA-N 393.894 4.070 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 12888696 WHJHKCFNQOPRGL-GPVYEGESSA-N 397.471 4.098 0 40 GIAB CC(C)[C@@H](N[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc2c(c1)OCCO2 12913273 FLIYCJZBJXVOGC-DHIUTWEWSA-N 394.515 4.108 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@@H]2CCCc3ccccc32)c1 12934681 AVITWMLWZHBXSF-FGZHOGPDSA-N 394.515 4.035 0 40 GIAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1ccc(F)c(F)c1 13004570 PKMHGHQIYAJELA-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB COc1ccc2nc(S[C@@H](C(=O)NC3CCCC3)c3ccccc3)[nH]c2c1 13945433 USBOUDWHFVRERX-LJQANCHMSA-N 381.501 4.464 0 40 GIAB COC(=O)c1ccc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)cc1 13992650 CFZCDPUPABJPII-UHFFFAOYSA-N 395.547 4.180 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 15910673 AFSLPOYOTJXNQA-IYBDPMFKSA-N 392.455 4.441 0 40 GIAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)c(C)o2)cc1 17051828 VIUXPYVHJASEQM-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCO/C=C1\N=C(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)OC1=O 17143049 OOLOLFNNHRKCKQ-WJDWOHSUSA-N 392.238 4.063 0 40 GIAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2oc3ccccc3c2C)CC1 19566348 DNRWUMGVZDYJPD-HSZRJFAPSA-N 377.488 4.226 0 40 GIAB CN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19589611 XYHRERATEAGDOV-HSZRJFAPSA-N 398.506 4.127 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 19660488 DGMTUMKORQFCCQ-HNNXBMFYSA-N 378.472 4.284 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccn4)cs3)on2)cc1 19660510 YSHDGEDSJVRZDT-UHFFFAOYSA-N 378.413 4.121 0 40 GIAB COc1cccc(C(=O)N2[C@H](Cc3ccccc3)C[C@@H]3NCCCCC[C@H]32)c1 19712864 XRDKUDMXAROBDR-AKIFATBCSA-N 378.516 4.053 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)CC3 25454644 LWTVJBAKEKKIAN-FXAWDEMLSA-N 380.488 4.078 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2cc(C)cc(C)c2)cc1 26045984 GVQTUMFOCZONPZ-UHFFFAOYSA-N 393.512 4.100 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(CC(=O)C23CC4CC(CC(C4)C2)C3)C1 27571424 JORCBJVBHOXNDR-WNZYQOIOSA-N 380.532 4.123 0 40 GIAB CCCSc1nnc(NC(=O)c2cc(-c3ccc(OCC)cc3)on2)s1 27580044 POWRRFRJXWLTJU-UHFFFAOYSA-N 390.490 4.346 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)cc1 27934321 DWQGFAVMCZWFJY-UHFFFAOYSA-N 399.454 4.248 0 40 GIAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2N1C(=O)c1ccccc1 28206817 LPCHFASUIINERD-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)[C@@H]1CCCO1 28284564 GNOAEJYOWUIVGG-KRWDZBQOSA-N 385.485 4.198 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2nnc(-c3ccc(C)cc3)[nH]2)cc1OC 28788005 QHMXJGCJAIQNEP-UHFFFAOYSA-N 386.839 4.093 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)N3CCN(C)C[C@H]3c3ccccc3)sc2n1 30030511 DYIAKDXPSOSSMX-SFHVURJKSA-N 379.529 4.350 0 40 GIAB CC(C)(C)c1noc(COC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)n1 31174610 KSEGVXQKLXDTAJ-UHFFFAOYSA-N 392.415 4.170 0 40 GIAB CCCCN1C(=O)COc2ccc(NC(=O)c3ccc(OC)c(Cl)c3)cc21 32593494 CUKFQBPSFPEWMX-UHFFFAOYSA-N 388.851 4.126 0 40 GIAB Cc1nc2cc(Cl)ccc2cc1C(=O)NC[C@@H](c1cccc(F)c1)N(C)C 32732112 HWZOEQIHSSGNDG-FQEVSTJZSA-N 385.870 4.368 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccco3)ccc2C)c1 32820436 DWVHHNPJBQMGNU-UHFFFAOYSA-N 398.484 4.269 0 40 GIAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S 35040108 ZTHFODWBNFASJI-VGVSSDJJSA-N 388.514 4.023 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c(=O)oc12 35311273 UFBCSWGTDVCOQC-UHFFFAOYSA-N 392.455 4.040 0 40 GIAB O=C(Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1 35686627 DHUGCFCCDJVBCM-IBGZPJMESA-N 385.895 4.085 0 40 GIAB CCn1nc(C)c2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(C)nc21 36612145 JEJKEWWGVNHYIK-UHFFFAOYSA-N 376.504 4.163 0 40 GIAB CCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc(Cl)c(Cl)c3)nc21 36617223 XDHYQFPDWOMYSX-UHFFFAOYSA-N 396.255 4.146 0 40 GIAB Cc1cn(C)nc1C(=O)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1 36701882 ZGEZIYXPNGFGJQ-UHFFFAOYSA-N 397.891 4.234 0 40 GIAB O=C1C[C@@H](c2nc(-c3ccccc3Cl)no2)CN1Cc1cc(F)cc(F)c1 38671122 YBHLRHXTFICMCU-GFCCVEGCSA-N 389.789 4.184 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1F 38756467 ACBBFOARPVRKLR-INIZCTEOSA-N 382.229 4.393 0 40 GIAB COc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccccc2F)CC1 39745390 RKWSEIJCMWYHFE-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB Cc1cc2nc(Sc3nnc(Cc4csc(C)n4)o3)c3ccccc3n2n1 40071558 KTQHONMWBRYATA-UHFFFAOYSA-N 394.485 4.081 0 40 GIAB O=C(/C=C/c1cccc(F)c1)Nc1cccc(NS(=O)(=O)c2ccccc2)c1 40106652 AYFFGBJESRZAST-OUKQBFOZSA-N 396.443 4.278 0 40 GIAB Cc1ccc(C)n1-c1nc(CC(=O)N(Cc2ccccc2F)C2CC2)cs1 40131324 FABZCXYIDRBIOD-UHFFFAOYSA-N 383.492 4.423 0 40 GIAB C[C@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)c1ccc(F)cc1 48324154 DTHDSPSZAOKBKT-YOEHRIQHSA-N 376.501 4.050 0 40 GIAB CCN1C[C@@H](CN(C)C(=O)c2cc3c(C)cc(C)cc3[nH]2)Oc2ccccc21 48340139 YDYYVLGGUHYWIO-QGZVFWFLSA-N 377.488 4.144 0 40 GIAB CCN(C(=O)Nc1cccnc1N1CCOCC1)[C@H](C)c1cc2ccccc2o1 56729303 HOAHXWFDCVEGRL-MRXNPFEDSA-N 394.475 4.279 0 40 GIAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc2nsnc2c1 57315902 BJOHHVGCXPJHOR-UHFFFAOYSA-N 387.424 4.455 0 40 GIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 59132859 ZTYLNXLXDNFHNL-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(NC[C@@](O)(c1ccccc1)C1CC1)c1cc(Br)ccc1Cl 70967264 FHEKSXDHGRRQMS-GOSISDBHSA-N 394.696 4.130 0 40 GIAB Cc1ccc(C(=O)C2CCN(CN3C(=O)C(C)(C)[C@@H]3c3ccccc3)CC2)cc1 72312389 MIANQTZKUDVOKX-QHCPKHFHSA-N 390.527 4.457 0 40 GIAB Cc1cnc(Nc2cccc([C@@H]3CCCN3C(=O)COc3ccccc3)n2)s1 72375191 ZCCQYEAYTDVMQA-SFHVURJKSA-N 394.500 4.333 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)ccc1O 79489142 UUJOFICJRKXZPN-SFHVURJKSA-N 385.420 4.150 0 40 GIAB O=C(N1CCC(CSCc2ccco2)CC1)C1(c2ccccc2)CCOCC1 90608403 AYAANKXWVCVJQP-UHFFFAOYSA-N 399.556 4.500 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NCc3nc4c(C)cccc4[nH]3)o2)cc1 95451756 VYIUOVJXRMWWHX-UHFFFAOYSA-N 389.455 4.389 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1ccc(F)cc1F 98211335 SMXUSIBIUXXVQS-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1 217648941 DKESDJCXVPKROY-UHFFFAOYSA-N 394.537 4.156 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 222578116 VEQGDONLNOMDJH-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCCc1ccc(OC)c(OC)c1 222969662 BBLHOWMMOGTIDO-IBGZPJMESA-N 385.504 4.227 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 222978942 TXDIVWIPUSXSJT-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN(C)c1ccccc1 223996452 QBDXAKXOCAYDBT-QHCPKHFHSA-N 380.532 4.366 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)NCc2ccccc2CN2CCCCC2)c1 224831447 GADWLXMEVOAWMV-UHFFFAOYSA-N 380.532 4.293 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1C1CCCC1 225011596 JAMKMDWLNCUIBI-NHCUHLMSSA-N 392.528 4.440 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225281075 TTWPELIJLANVPP-NRFANRHFSA-N 384.495 4.010 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@@H](Oc4ccc5ccccc5n4)C3)oc12 225737599 APBXBYZOYFYHRO-QGZVFWFLSA-N 388.423 4.283 0 40 GIAB CN(C)c1cccc(CC[C@@H]2CCCCN2C(=O)c2ccc3ccccc3n2)n1 257274675 NMBNCMBTZJGLMI-FQEVSTJZSA-N 388.515 4.323 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(C(C)(C)C)cc3)CC2=O)cc1 408656956 HYQHDHTXDBXGNA-INIZCTEOSA-N 381.472 4.341 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409134166 MZZRWPHPOXECOX-XMHGGMMESA-N 383.469 4.373 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN([C@H](C)c2ccc(F)cc2F)CC1 505547609 SBSLJQJMFSOIRQ-CYBMUJFWSA-N 394.849 4.146 0 40 GIAB CCn1c(CN2C[C@H](c3ccccc3C)C[C@@H]2C)nc2cc(C(=O)O)ccc21 652422185 RNPPGMVNVCTEFO-FUHWJXTLSA-N 377.488 4.441 0 40 GIAB CC1CCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2)CC1 801390 QEBSTKDEEACQTN-UHFFFAOYSA-N 379.529 4.435 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2c(C)cccc2C)sc2c1CCCC2 999335 UPIXVKKSYXNXEF-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(C(=O)C(F)(F)F)C3CCCCC3)cc2c1 1359523 BAUIUVIVVMQXTF-UHFFFAOYSA-N 380.410 4.369 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c(Cl)c1 2218698 QFHVXLXMVZWCPM-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(c1ccccn1)C3=O 2405489 NGVGJWRODWJTPG-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N1CCCC1 2628546 WLHRQZZTDIJSOE-UHFFFAOYSA-N 398.919 4.302 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl 3253121 POYQMGGMXXPIFR-UHFFFAOYSA-N 393.823 4.498 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1 3360335 UBWXGBWMCYHMJA-ZIAGYGMSSA-N 399.491 4.381 0 40 GIAB CCN(CC)C(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1 4932146 ZOVPAIOALONJNZ-UHFFFAOYSA-N 399.466 4.005 0 40 GIAB O=c1nc(SCc2cccc(Cl)c2)c2c(n1Cc1ccccn1)CCC2 5264433 BGTFPIGYNAMMQT-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB CN1CCN(C(=S)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1 5879269 NMFDHFVTKZYNRI-UHFFFAOYSA-N 383.948 4.266 0 40 GIAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 5938474 BKYAHFPEZSFFMF-QPJJXVBHSA-N 397.283 4.305 0 40 GIAB O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccc(Cl)cc1Cl 6423227 AMPRQAHLNYTWCW-UHFFFAOYSA-N 379.272 4.167 0 40 GIAB O=c1oc2ccccc2c(O)c1[C@H]1c2ncccc2-c2c1c(=O)oc1ccccc21 6475194 UHEWCMIBQZIOHD-SFHVURJKSA-N 395.370 4.161 0 40 GIAB biogenic Cc1cccc(C(=O)Nc2ccc3c(c2)nc(Cn2ccnc2)n3CC(C)C)c1 6665117 SBBLLIWSCXFZHV-UHFFFAOYSA-N 387.487 4.498 0 40 GIAB CC(C)[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 6789642 WWZHSYFQANSJGH-FQEVSTJZSA-N 377.843 4.306 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2o1 6840358 HVFZSEKJWJWCLI-UHFFFAOYSA-N 398.484 4.250 0 40 GIAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccccc2F)no1 6867998 WHNKMJFQQKDRIX-UHFFFAOYSA-N 387.164 4.412 0 40 GIAB Cc1ccc2cc(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c(Cl)nc2c1 6947282 AJPIQBAIEZBTFR-JOCHJYFZSA-N 391.858 4.090 0 40 GIAB COc1cc(Br)c(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1O 7058249 YIMKWIKDBNRPBK-NYYWCZLTSA-N 380.625 4.309 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(-n2cccc2)cc1 8190298 DIMIJKPDNKJCMC-UHFFFAOYSA-N 383.451 4.341 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3C)c(=O)c3nc(C)sc23)cc1 8955412 NCQZBVSFEWFGNR-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c1OC 9164692 RUHFQOHCMGKOEE-UHFFFAOYSA-N 396.487 4.281 0 40 GIAB COc1ccccc1CC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9219509 DTLDCTHATITXPD-OAQYLSRUSA-N 385.467 4.214 0 40 GIAB COc1ccc2cc(CSc3nnc(-c4cccnc4)n3C)c(Cl)nc2c1 9495779 MTEUUBBPMJWSPL-UHFFFAOYSA-N 397.891 4.380 0 40 GIAB C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCCCCC1 9862262 UFLHAGDDBSIJJP-ZDUSSCGKSA-N 394.541 4.173 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(C(C)C)n3C3CC3)ccc21 10927972 WKLFLMOVGUHZJA-CYBMUJFWSA-N 398.532 4.009 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)NCCCc2nc3ccccc3s2)cc1 11173896 SGJHBIDQRCPFJW-UHFFFAOYSA-N 399.541 4.096 0 40 GIAB CCOc1ccc(C(=O)Nc2nonc2-c2ccc(Br)cc2)cc1 11917111 ZNCJMEQTMBKTAI-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB CCCCCOc1cc(C)ccc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 12552667 QEVUCETYDJHFKM-UHFFFAOYSA-N 377.462 4.063 0 40 GIAB CC(=O)c1ccc(NC(=O)CCSc2nncn2-c2ccc(C)cc2C)cc1 12607657 HBMXAJRRKAOYLF-UHFFFAOYSA-N 394.500 4.208 0 40 GIAB COc1ccccc1CNC(=O)c1sc(COc2ccc(C)cc2)nc1C 12996482 HQKSJEFLORDCRN-UHFFFAOYSA-N 382.485 4.278 0 40 GIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccc(C)cc1 13017149 JFPJAKLKKWYOKJ-UHFFFAOYSA-N 388.895 4.213 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713356 IAHUTDZHUBFCCM-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CC(C)c1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1ccccc1C(F)(F)F 14033875 ZFZZODLYBCXMIA-NSHDSACASA-N 397.422 4.061 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 14399617 WRPBZPXNGKULBC-MRXNPFEDSA-N 384.451 4.248 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)C3=CCCCC3)CC2)C1 19019874 FSPFUDBJQVZJFF-UHFFFAOYSA-N 396.531 4.068 0 40 GIAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 19345271 CKSTVFJBDCPDSB-LBPRGKRZSA-N 396.447 4.438 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cn4cccc(C)c4n3)n2)c(OC)c1 19665467 LJJGBVVNQJOPLP-UHFFFAOYSA-N 394.456 4.036 0 40 GIAB CN1CCN(CCO[C@@H]2c3ccccc3CSc3ccc(Cl)cc32)CC1 19802422 HTQNTTWSGOYWOJ-OAQYLSRUSA-N 388.964 4.299 0 40 GIAB aggregator O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(F)c(Cl)c1 19937631 FTVGGPGOAAFCKC-UHFFFAOYSA-N 392.217 4.064 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)nn12 20609615 XWNSMRPZPHUSRN-UHFFFAOYSA-N 377.473 4.366 0 40 GIAB COc1ccc(CCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC 20763554 HHMMZXVTIRVNKO-UHFFFAOYSA-N 398.890 4.356 0 40 GIAB biogenic C[C@@H](O)CNCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 22075214 YDMKBNRUYYUWDG-QGZVFWFLSA-N 398.934 4.132 0 40 GIAB CCSc1nnc(S[C@H](C)C(=O)Nc2cccc3ncccc23)s1 22740379 VTUGFKXGLKFRFO-SNVBAGLBSA-N 376.532 4.318 0 40 GIAB CCc1ccc([C@@H](NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c2cccs2)cc1 23057354 KPWLFEAOUXPYJE-PZJWPPBQSA-N 391.492 4.298 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc(C3CC3)cs2)cc1 23135030 YTTWULWATPFUMF-UHFFFAOYSA-N 383.473 4.386 0 40 GIAB C[C@@]12CC3CC(C(=O)CN4CCN(Cc5ccccc5)CC4)(C1)C[C@](C)(C3)C2 23473212 VNNWMHZYOKLMHR-AABVNVKOSA-N 380.576 4.370 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)[C@@H](c1ccccc1)N1CCOCC1 25329476 UCJHZZIMYNJTSR-KUHUBIRLSA-N 393.314 4.185 0 40 GIAB O=C(NCc1ccccc1F)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25981304 WONHEVSPZNYFTM-LJQANCHMSA-N 390.458 4.148 0 40 GIAB Cc1ccccc1CN1CCCN(CCC(=O)Nc2ccccc2Cl)CC1 30154174 FEFDZKQNMWRMGB-UHFFFAOYSA-N 385.939 4.185 0 40 GIAB COc1ncccc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 30307533 FRADJXCDPJYZMF-UHFFFAOYSA-N 378.272 4.058 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)c1occc1COc1ccccc1 31235626 JXBZTIHIFVUXBL-GOSISDBHSA-N 376.456 4.115 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2F)c1[C@@H]1C(=O)Nc2ccc(F)cc21 32074458 QZSKFHJMAHYBMM-QGZVFWFLSA-N 382.366 4.139 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccccc2OC[C@H]2CCCO2)c1 32906491 FYHUCYDGVUECMX-GOSISDBHSA-N 396.487 4.481 0 40 GIAB O=C(Cc1noc(COc2ccc(Cl)cc2Cl)n1)Nc1ccccc1 34791740 LYCCKTXLFOTOFM-UHFFFAOYSA-N 378.215 4.137 0 40 GIAB O=c1c(CN(CCCn2ccnc2)C[C@H]2CC=CCC2)coc2ccccc12 36740220 WJYWOPRCOMXPEA-IBGZPJMESA-N 377.488 4.238 0 40 GIAB COc1ccc2cc(C(=O)NCc3cccnc3Oc3cccc(F)c3)[nH]c2c1 40094419 RTLUNNLTFYELQI-UHFFFAOYSA-N 391.402 4.433 0 40 GIAB O=C(CCc1ccccc1)N1CCC(C(=O)N2CCCCc3ccccc32)CC1 40133943 UVSBLQULBUOTNB-UHFFFAOYSA-N 390.527 4.227 0 40 GIAB O=C(NCCC1=CCCCC1)c1cccc(NS(=O)(=O)c2cccs2)c1 40143040 CCKHPFFSZNXIPM-UHFFFAOYSA-N 390.530 4.169 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1ccccc1SCC(=O)N1CCCC1 40160457 BKOQSPBYWOGFTH-GOSISDBHSA-N 396.556 4.152 0 40 GIAB O=C(NCCOc1ccc(Cl)cc1)c1cc(-c2ccc(F)c(F)c2)on1 41157552 SDHJRIPWZMWLMT-UHFFFAOYSA-N 378.762 4.082 0 40 GIAB CC(C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccs1 43453040 KRVJSSSUBSRLPC-AWEZNQCLSA-N 388.461 4.263 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)N[C@@H]2CCCc3c2cnn3C)cc1 47002650 GIKDYNALDBSLFX-UXHICEINSA-N 382.508 4.133 0 40 GIAB COc1ccccc1-c1nnc(Sc2ncnc3sc(C)c(C)c23)n1C 48250780 XRXAIQXDJPJHQX-UHFFFAOYSA-N 383.502 4.263 0 40 GIAB O=C(CSc1ncc(-c2ccc(F)cc2)o1)Nc1nc2c(s1)CCC2 53675935 ZJVSNMJNXWZLBP-UHFFFAOYSA-N 375.450 4.157 0 40 GIAB O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccc(F)cc1Cl 54349060 KSOYDQDZLKRVNN-UHFFFAOYSA-N 375.831 4.037 0 40 GIAB COc1ccc(-c2cc(CN3CCN(c4cccc(C)c4C)CC3)on2)cc1 57460488 JAURBAVDRNKCBO-UHFFFAOYSA-N 377.488 4.289 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2CC)c(-c2ccc(F)cc2)n1 57508710 XFVXNXZHNITTMZ-UHFFFAOYSA-N 393.462 4.121 0 40 GIAB CCOC(=O)[C@@H](CNC(=O)c1ccc(SC(F)F)cc1)Cc1ccccc1 58011253 YCRNLLWKGVLRHO-MRXNPFEDSA-N 393.455 4.153 0 40 GIAB CN1CCCC[C@@H](C2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1=O 72372040 YNIRSMVPKFBYSR-QFIPXVFZSA-N 390.527 4.464 0 40 GIAB c1csc(-c2nc(N3CCN4CCCC[C@@H]4C3)ncc2-c2ccsc2)n1 72396678 MBWVEYIKAUEFTR-OAHLLOKOSA-N 383.546 4.003 0 40 GIAB Cn1ccc2ccc(C(=O)Nc3cccnc3Oc3ccc4c(c3)OCO4)cc21 72404490 NZBTXFXNQBCMBI-UHFFFAOYSA-N 387.395 4.347 0 40 GIAB CCc1noc(-c2ccc(C)c(NC(=O)c3nc(C(C)C)ncc3Cl)c2)n1 79025285 GGJMQNUSKQUSSC-UHFFFAOYSA-N 385.855 4.427 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N[C@@H]1C[C@@H]1c1ccc(F)cc1 84016880 BMPIKUZLVMGCDU-SJLPKXTDSA-N 385.389 4.192 0 40 GIAB CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3F)nc2C)cc1 96119222 IVCDEZMSMNJTSD-UHFFFAOYSA-N 398.459 4.155 0 40 GIAB Cc1ccc(C2(C(=O)NCc3cccc(C(F)(F)F)c3)CCOCC2)cc1 96182489 NXYYZVIYBFKOMV-UHFFFAOYSA-N 377.406 4.378 0 40 GIAB O=C1CCc2cc(NC(=O)[C@@H]3C[C@H]3c3ccccc3C(F)(F)F)c(F)cc2N1 97165449 MGZVDJMICPIBPO-QWHCGFSZSA-N 392.352 4.471 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccccc2Cl)cc1 100391014 OFYYPUXUJXJWOP-WZBLMQSHSA-N 379.843 4.231 0 40 GIAB C[C@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@@H]1C[C@@H]2CC[C@@H]1C2 101911921 GRWVUSUUZHVVQP-SFTQSGBHSA-N 394.302 4.256 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)/N=c2/sc3ccccc3n2C)c1 104991856 ZEEGPXVQIYFPRR-QURGRASLSA-N 393.468 4.165 0 40 GIAB c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)nc1 106617393 MRKDMJFWEWPUJK-AUSIDOKSSA-N 385.423 4.095 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@@H]2C1 136534605 FPXOCIURGCVJDN-LEWJYISDSA-N 388.467 4.401 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 170569250 OKWKSSHODGENDF-UHFFFAOYSA-N 390.443 4.266 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCC2(c3ccccc3)CCOCC2)c1 222721815 PINATOQDJCEMTH-UHFFFAOYSA-N 381.516 4.362 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223042711 YRIMEVUYYCPOTL-GOSISDBHSA-N 384.495 4.010 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)NCCOc2ccc(Cl)cc2)CC1 224526328 CCUXWQMYWZWUBJ-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CC1CCN(C(=O)CCc2ncc(-c3cccc(Br)c3)o2)CC1 224888434 XHZBQKCCOWENGR-UHFFFAOYSA-N 377.282 4.295 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1Cl 224948785 JRKNXNITWHJEIO-QZTJIDSGSA-N 384.892 4.249 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225132696 KHDJDDRZGNSYMR-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 225270248 JQJJHOZFMDPJMT-UHFFFAOYSA-N 393.468 4.348 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nc(-c3ccccc3C)no2)c1 225535330 VCTXAWFWVQVXOM-UHFFFAOYSA-N 379.460 4.172 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCCSCc2ccccc2)c1 225597607 QLMAKCSXUIGPOD-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3CCS[C@@H]3c3ccsc3)cc2)co1 225658022 XLKDGDIRIWXZDA-QGZVFWFLSA-N 392.527 4.148 0 40 GIAB COc1cccc2cc(C(=O)N3CCC(N4CCc5sccc5C4)CC3)oc12 225688813 RDAUNFGHGGXRBM-UHFFFAOYSA-N 396.512 4.166 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)c1 243764258 QDMNZWGLNAQZTC-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB c1cncc(-c2ccc3nc([C@H]4CCCN(Cc5ccsc5)C4)nn3c2)c1 306135095 OHQLMGUUACGELY-IBGZPJMESA-N 375.501 4.232 0 40 GIAB CCOc1ccc(C2=N/C(=C\c3ccc(OCC)cc3OCC)C(=O)O2)cc1 409009140 XAXLGFMZWJENTP-UYRXBGFRSA-N 381.428 4.227 0 40 GIAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)c2ccccc21 409015647 RROJZPZCCUBTFU-VZWMTCDZSA-N 386.473 4.039 0 40 GIAB CC(C)c1c(NC(=O)N2CCC[C@@]2(C)CO)cnn1-c1ccccc1Cl 562321567 CDOBLJOVXQMTPJ-IBGZPJMESA-N 376.888 4.028 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)N2CCC([C@H]3CCCCO3)CC2)cc1OC 1616044037 GBFLGNHWOCMOFA-VQIMIIECSA-N 390.524 4.146 0 40 GIAB CC1(C)C[C@H]([C@H](CCNc2nc[nH]c3ncnc2-3)c2ccc(F)cc2)CCO1 2037844717 ZRWJQVUWKZMOGJ-NVXWUHKLSA-N 383.471 4.235 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1O 779200 NXYPDUQJEZEOAH-UHFFFAOYSA-N 388.880 4.055 0 40 GIAB CCC(CC)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Br 828450 UXAKHQIRYFHHFR-INIZCTEOSA-N 395.297 4.056 0 40 GIAB O=C(CSc1nnc(-c2ccccc2O)o1)Nc1cccc(C(F)(F)F)c1 873473 ZJOYBCRZNQXHBT-UHFFFAOYSA-N 395.362 4.192 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 917241 HPJAAXOZUUIBSU-HNNXBMFYSA-N 381.505 4.096 0 40 GIAB CCCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccco1 1364330 AKIOFHPEBQERHV-CQSZACIVSA-N 382.489 4.018 0 40 GIAB O=C1CC[C@H](c2nnc(COc3ccc(Cl)cc3)o2)N1Cc1ccccc1 1613036 HNYCKSMRTQHKTA-QGZVFWFLSA-N 383.835 4.166 0 40 GIAB CC(C)Sc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1 2585270 SEUAIKZWRUJYBK-UHFFFAOYSA-N 390.516 4.262 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc2c1CCC2 2729580 MBTPESQUAKHGQM-UHFFFAOYSA-N 381.453 4.194 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)CN(C(C)C)C(C)C 2781208 FINJLLXDHQGILN-AAEUAGOBSA-N 396.885 4.048 0 40 GIAB O=S(=O)(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cccs1 2790121 BAWHCDOQFGFYGH-UHFFFAOYSA-N 388.301 4.101 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(F)cc1F 3216382 HHKBQWHULAKQJM-UHFFFAOYSA-N 381.378 4.351 0 40 GIAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2cc1OC 3226441 QSRASSXDQOSANE-UHFFFAOYSA-N 377.440 4.054 0 40 GIAB CCc1nc2sc3c(c2c(=O)n1CCc1ccc(OC)c(OC)c1)CCCC3 3296330 QHILIUMYHXBLRA-UHFFFAOYSA-N 398.528 4.159 0 40 GIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2c(s1)CCCCC2 3344897 MJXSVCAOOZQNTK-UHFFFAOYSA-N 386.517 4.126 0 40 GIAB COc1ccc(OCCCC(=O)Nc2ccc(Br)cc2F)cc1 3611567 WNGISSLFAZVNNB-UHFFFAOYSA-N 382.229 4.395 0 40 GIAB CCCC[C@@H](CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 3991743 OULGANJPVPUUDC-CYBMUJFWSA-N 381.523 4.099 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1 4125484 MHVGBOAHZOMNBP-UHFFFAOYSA-N 382.489 4.338 0 40 GIAB O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(Br)cc1 4357810 LBZIFTLXJJFTPE-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB Cc1cccc(NC(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)c1 4965540 PUXGMSJQHXBFGM-QFIPXVFZSA-N 391.515 4.433 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 4987693 SNASXXBOSZBPHD-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 5001804 JNGXYMBQIPGSMZ-LJQANCHMSA-N 375.472 4.252 0 40 GIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc(F)c(F)c1 5018584 YGUFIWIVFVYMPD-VIFPVBQESA-N 390.367 4.107 0 40 GIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 5134962 WJJUTIVYOCWDIG-UHFFFAOYSA-N 381.453 4.172 0 40 GIAB Cc1ccc(C)c(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 5200177 PZRRAMUVNAELRY-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(-n3cccc3)cc2)c1C 5261159 JPSAXDNGGGSARA-QGZVFWFLSA-N 394.471 4.143 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1 5312132 ZFWVKZYKWFCMPU-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB O=c1c(-c2cccnc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1 5396246 KEUMWIGPEGFLDZ-FXAWDEMLSA-N 397.478 4.276 0 40 GIAB biogenic,in-vitro Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1C 6270300 YBJHSKBIMZBCOA-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COC(=O)c1ccc(CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)cc1 6464101 JUHFBZQFVYEUIV-UHFFFAOYSA-N 389.864 4.213 0 40 GIAB COc1ccc(N2C(=O)C(=O)N(Cc3c(C)cc(C(C)(C)C)cc3C)C2=O)cc1 6552276 QYZYVDSHTCLEOP-UHFFFAOYSA-N 394.471 4.105 0 40 GIAB COc1ccc(-c2cc(C(=O)NCC(F)(F)F)c3ccccc3n2)cc1OC 6586923 BWCXRPGKABHSQY-UHFFFAOYSA-N 390.361 4.211 0 40 GIAB Cc1cc(C(=O)CSc2ccccn2)c(C)n1Cc1ccc2c(c1)OCO2 7180709 NXHZQFPDLBTOIB-UHFFFAOYSA-N 380.469 4.252 0 40 GIAB COc1ccccc1CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 7808594 DTLDCTHATITXPD-NRFANRHFSA-N 385.467 4.214 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccccc2Cl)o1 7963590 CDFSXIHXTNWBMX-UHFFFAOYSA-N 386.810 4.450 0 40 GIAB CCc1ccccc1NC(=O)Cn1nc(COc2ccc(C)cc2)oc1=S 8088464 SCNPQRUXQDVRHT-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C)c1 8333431 JDBYLTKBDAUPSN-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB O=c1nc(SCc2cccc3ccccc23)c2c(n1C[C@H]1CCCO1)CCC2 10255372 NMLFOYVWOWBLNQ-GOSISDBHSA-N 392.524 4.357 0 40 GIAB COc1cc(CN(C)[C@H](C)C(=O)Nc2cc(C)ccc2C)ccc1OC(F)F 11219985 BILHLLUMOZBSAC-OAHLLOKOSA-N 392.446 4.372 0 40 GIAB Cc1cccc(C(=O)NCCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 11273543 MUJYNJWIHFTVCH-UHFFFAOYSA-N 398.466 4.093 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC(c2nc3ccccn3c2NC(C)(C)C)CC1 12087449 ZZZWZKHOTKEOPZ-UHFFFAOYSA-N 395.507 4.169 0 40 GIAB Cc1c(C(=O)N2CCC(C(=O)N3CCCC3)CC2)oc2c1ccc1ccccc12 12100492 ROYFRHVHDVIVBF-UHFFFAOYSA-N 390.483 4.369 0 40 GIAB Cc1cc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccco2)on1 12184273 OWKNCCQLQFPOOS-UHFFFAOYSA-N 376.372 4.041 0 40 GIAB Cc1cccc2c(C(=O)Nc3nnc(Cc4cccc(F)c4)s3)cc(O)nc12 12193406 JQDFRXXJLWVIJO-UHFFFAOYSA-N 394.431 4.083 0 40 GIAB O=C(NCc1cn2ccsc2n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12251154 VOVFOMCLRPFTMF-UHFFFAOYSA-N 393.312 4.363 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(F)c1 12507698 RNFUTKIINOMFRQ-GOSISDBHSA-N 392.261 4.314 0 40 GIAB C[C@@H](Nc1ccc(Br)cc1)c1nc(N)nc(Nc2ccccc2)n1 12517536 BYXDBKGYESTUPY-LLVKDONJSA-N 385.269 4.133 0 40 GIAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c(OC)c1 12780004 PGNGMQYLRKLQCA-JTQLQIEISA-N 398.242 4.195 0 40 GIAB Cc1cc(C)c(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c(C)c1 12819013 FEUOQFKKFGXUJZ-ZHZULCJRSA-N 399.454 4.495 0 40 GIAB CC(C)(C)c1nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)no1 12917013 MQOLDRUNWUNKTP-UHFFFAOYSA-N 392.484 4.359 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSCc1nc(-c2cccs2)no1 12919444 ZMZIAXDEYYLASI-UHFFFAOYSA-N 395.893 4.332 0 40 GIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 13763783 NENICZBEIUETKY-WNSKOXEYSA-N 397.519 4.102 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14398229 LEGUWMIGMNSFGS-UHFFFAOYSA-N 379.504 4.315 0 40 GIAB CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1c(Cl)cccc1Cl 15363994 SLAYZGNFBCRXMQ-UHFFFAOYSA-N 399.343 4.414 0 40 GIAB O=C(Nc1ccccc1SCc1cc(=O)n2ccsc2n1)c1cccs1 15731982 HBFRAQQRGJTWEM-UHFFFAOYSA-N 399.522 4.362 0 40 GIAB COc1cccc(-n2c3c(c(SCc4ccccc4C)nc2=O)CCC3)c1 15840578 YLNKRUOJEOIZST-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB Cc1ccc(CSCCNC(=O)/C=C/c2ccc(-n3ccnc3)cc2)cc1 17603948 PSQOXTWXZGYFSP-DHZHZOJOSA-N 377.513 4.244 0 40 GIAB O=C(NCCCN1CCCCCC1)c1ccc(CN2CCc3ccccc32)cc1 20454708 BAQIVSDVMCGLMN-UHFFFAOYSA-N 391.559 4.245 0 40 GIAB Cc1cc(C)c(N(CC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c(C)c1 22391266 KHMMOTBXOFDYJZ-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB CCOc1ccc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 26688641 GYTAVTNHEVRCMO-FQEVSTJZSA-N 380.469 4.198 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1 27166008 VNTXKUNXGWVCDN-INIZCTEOSA-N 394.471 4.217 0 40 GIAB c1ccc(Cc2nnc(SCCCc3nc(-c4cccs4)no3)o2)cc1 27216393 IFZQMMOIFAUWOO-UHFFFAOYSA-N 384.486 4.497 0 40 GIAB CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1F 27978381 HPPFHVRDPXCBKH-AWEZNQCLSA-N 385.313 4.369 0 40 GIAB Cc1nn(C[C@H](C)C(=O)NCc2csc(-c3ccccc3)n2)c(C)c1Cl 28246092 WPWBHAXSKDGDTK-LBPRGKRZSA-N 388.924 4.229 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cc1ccccc1Cl 28612260 UIFHIQSTQHLNNO-UHFFFAOYSA-N 382.243 4.035 0 40 GIAB O=C(c1ccc(Cl)cc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 29634223 DDXCKMRUBPMSRW-UHFFFAOYSA-N 386.776 4.460 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 30316544 CGTXRSWOJZVAQA-SNVBAGLBSA-N 391.254 4.052 0 40 GIAB COc1ccc(CCNC(=O)c2cccc(OCc3cccs3)c2)cc1OC 32659022 PLNBECGFTGBPGN-UHFFFAOYSA-N 397.496 4.317 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1C 33223182 PFNKQURLMYTEQL-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1cc(N2CCC(C)CC2)ncn1 33301281 WXIACXQIEPNJLW-UHFFFAOYSA-N 390.940 4.406 0 40 GIAB CCOC(=O)c1csc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 35586196 IUBBWWAQWXZPSH-UHFFFAOYSA-N 378.881 4.424 0 40 GIAB OC1=Nc2c(ncn2-c2ccc(Br)cc2)[C@H](c2cccc(O)c2)C1 36358001 FXCUPIHHMPVKJK-HNNXBMFYSA-N 384.233 4.464 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N(Cc1cccnc1)c1ccc(Cl)cc1 36392670 NAIDFFVPNNPWMQ-UHFFFAOYSA-N 376.840 4.270 0 40 GIAB O=C([C@H](NCc1coc(-c2cccs2)n1)c1ccccc1)N1CCCCC1 36394215 ZBWIZDZHWOEMBO-LJQANCHMSA-N 381.501 4.247 0 40 GIAB CCCCn1nc(C)c2c(C(=O)N[C@H](C)c3ccnn3CC)cc(C3CC3)nc21 36615853 VPYOCRFUJDKXGZ-CQSZACIVSA-N 394.523 4.125 0 40 GIAB CCOc1cc(/C=C/C(=O)Oc2ccc(NC(C)=O)cc2)cc(Cl)c1OC 36718030 RWRGSWGXYHTNPY-BJMVGYQFSA-N 389.835 4.325 0 40 GIAB C[C@H]1CN(c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cn2)C[C@@H](C)O1 36759983 MZYRHWGDKPVGTE-TXEJJXNPSA-N 380.275 4.254 0 40 GIAB CCOc1ccc(-c2csc(-c3nnn(-c4cc(F)ccc4F)c3N)n2)cc1 38486798 QENUNUWLQVLHFY-UHFFFAOYSA-N 399.426 4.317 0 40 GIAB C[C@H](NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1F 40141132 RSEOHRFKTFBNOM-INIZCTEOSA-N 397.471 4.291 0 40 GIAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)cc1 40288180 UGNMKPVBZYWHJP-MRXNPFEDSA-N 383.354 4.061 0 40 GIAB CC[C@@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(OC)cc1 44936237 ARYQIIRDHCXNGX-SIKLNZKXSA-N 384.495 4.314 0 40 GIAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1ccccc1C(F)(F)F 47698250 PCKKXEHLLLGOIC-UHFFFAOYSA-N 384.329 4.075 0 40 GIAB CC(C)(C)c1ccc2cc(C(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)[nH]c2c1 50644427 BCHWRLBZXYVSKU-SFHVURJKSA-N 395.547 4.330 0 40 GIAB CC(=O)c1c[nH]c(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 56346694 IKZMEWSXXLWJRJ-UHFFFAOYSA-N 393.270 4.259 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2Cl)c1 57318509 RASXMAOHRDEIMV-GFCCVEGCSA-N 394.302 4.032 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2F)CC1 58450010 AFXCOOGRKCLCSJ-ZDUSSCGKSA-N 396.293 4.282 0 40 GIAB CCc1ccc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)cc1 64471643 PDZJXZGHKLRERN-UHFFFAOYSA-N 379.435 4.152 0 40 GIAB CC[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCCO2 64986956 NIRNETYMZVQCPR-MRXNPFEDSA-N 390.277 4.492 0 40 GIAB O=C(N1CCc2ccccc2C1)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 65514091 KYDUGHAEDRPGEW-OAQYLSRUSA-N 388.433 4.026 0 40 GIAB O=C(O[C@H](Cn1cncn1)c1ccc(Cl)cc1)c1ccc2ccccc2n1 68284873 ILZZNZUUCLSEIU-LJQANCHMSA-N 378.819 4.078 0 40 GIAB O=C(NC[C@H]1CCN(c2ccccc2)C1)c1cccnc1Nc1ccccc1F 71820878 RYPWFKURNXBPJT-QGZVFWFLSA-N 390.462 4.221 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1)N1CCCCC1 72348705 HEMPGLHWRWEBPJ-HXUWFJFHSA-N 395.522 4.003 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN(C(=O)c4cnccn4)C3)c2)c1 72353834 ZPVLDWOLJXCWFE-OAQYLSRUSA-N 386.499 4.099 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Oc2ccncc2)cc1 79061234 CBYXXUYJPRRSDM-MRXNPFEDSA-N 378.428 4.139 0 40 GIAB CCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3c3nnc(C)o3)s2)cc1 84809396 YQTUXRSCELVCIZ-MRXNPFEDSA-N 398.488 4.186 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)Nc3ccc(O)c(C(F)(F)F)c3)c2C)no1 89578073 YHQNAYWGSRIXBN-UHFFFAOYSA-N 379.338 4.367 0 40 GIAB O=C(c1cccs1)c1ccc(CNS(=O)(=O)c2ccccc2Cl)s1 90610594 SNRSEWDTIUCFBV-UHFFFAOYSA-N 397.930 4.173 0 40 GIAB CC(C)(C)OC(=O)C1CCC(N2CCCC[C@H]2c2nnc3n2CCCC3)CC1 95457085 JMSFUKUTWUYMPM-ABHNRTSZSA-N 388.556 4.042 0 40 GIAB C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@H]1CCCO1 95975695 BPRJHZSGPITZSU-QPUJVOFHSA-N 397.191 4.037 0 40 GIAB CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@H]1c1ccc(Br)cc1 97104891 PZGKXMVMBHBCID-IBGZPJMESA-N 386.293 4.213 0 40 GIAB O=C(NC1CCN(c2cc(-c3cccs3)n[nH]2)CC1)c1ccc(Cl)cc1 98212876 YTQRFHLCZIUMLK-UHFFFAOYSA-N 386.908 4.190 0 40 GIAB CNC(=O)CCOc1ccc(NC(=O)c2ccc(-c3ccccc3F)s2)cc1 104589202 QQLKFWJMQJQKJD-UHFFFAOYSA-N 398.459 4.321 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108836591 LSELYNHNNZHEKN-WFGGJUAMSA-N 377.485 4.297 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 219538681 SZCFTTZHEOLKMK-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB CN(c1ccc(Cl)c(C(=O)Nc2cccc3ccccc23)c1)S(C)(=O)=O 222489137 LFZZEGJYDYGCMD-UHFFFAOYSA-N 388.876 4.141 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1 222566475 WZEVBMGJHGOFPR-UHFFFAOYSA-N 392.908 4.139 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1C(=O)NCC(C)C 222984393 KYVRXWIIBIPBFC-NRFANRHFSA-N 382.504 4.485 0 40 GIAB CCC(CC)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224063611 WYSYPAJPZVQQMK-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCC 224153351 ZVLLIJNTZVMXSX-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224437 YQSNIWFDKIWKAU-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 225015508 FCCSYGIWUKABQG-FQEVSTJZSA-N 388.895 4.281 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225123451 WZYKUJLBPZYYNR-VQTJNVASSA-N 380.532 4.178 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)NCc1nc(-c2ccccc2)no1 225363849 ZFAOFLCQSVRZHD-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCCSCc2ccco2)cc1 225594622 PPOLLYAHGKLFJJ-UHFFFAOYSA-N 389.546 4.016 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cn1 225871248 YFDGSDAKEOPFGO-UHFFFAOYSA-N 398.503 4.346 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1 242700079 CYRKYEJFXXCPHQ-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2nnc(-c3cccnc3)o2)CC1)c1cccc(F)c1F 257228983 FWCFNCAKYNGNCD-HDJSIYSDSA-N 398.413 4.114 0 40 GIAB CC(=O)N[C@@]1(C)C[C@H](c2ccc(-n3ccnc3C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21 257243133 IFPGFCNOLFFMQH-XTSSOZKMSA-N 381.520 4.342 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@H]1CCSc2ccccc21 581814317 CIKQRIBDDQSXHQ-INIZCTEOSA-N 398.919 4.063 0 40 GIAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2ccc3c(c2)COC3)cc1 585091782 MYGJFTPUMAOOOE-UHFFFAOYSA-N 387.435 4.258 0 40 GIAB c1ccc(CCSCc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 1501039910 KMNJJHLGHBKXDB-UHFFFAOYSA-N 396.497 4.057 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(C(C)C)cc1)c1c[nH]c3cccc(c13)N2 1547138340 HYWPCXXBXZMDAZ-NRFANRHFSA-N 385.467 4.492 0 40 GIAB biogenic Cc1nc(CN2CCC[C@@]3(CCCN(C(=O)c4sccc4F)C3)C2)cs1 2056224583 WRSXBNXZLQIYDM-LJQANCHMSA-N 393.553 4.171 0 40 GIAB O=C(NCCc1ccc(-c2ccco2)s1)C(=O)Nc1ccc(F)c(Cl)c1 2086896925 YYSLUGDDCKDYKA-UHFFFAOYSA-N 392.839 4.098 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 704047 JUPWWSUMVQKLRG-FQEVSTJZSA-N 386.407 4.456 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 869667 SDJRBGUYFCHKSC-UHFFFAOYSA-N 399.468 4.084 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1 1006533 OJGIJXCYOVTOTB-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1ccc2nc(-c3ccc(NC(=O)CN4CCCCC4)cc3)sc2c1 1083933 DRZKPLJFBNKIRZ-UHFFFAOYSA-N 381.501 4.396 0 40 GIAB Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccccc5F)o4)c(=O)n32)c1C 1085830 IRTDMLYKHIWUGP-ODLFYWEKSA-N 390.439 4.473 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1 2136919 JTSAJKSJIWEVST-UHFFFAOYSA-N 395.528 4.184 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 2330268 MCTIFSGBKFZBJK-UHFFFAOYSA-N 380.517 4.392 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(F)c2)N1Cc1ccco1 2398720 TYNIZBVDOVENMS-IBGZPJMESA-N 375.355 4.271 0 40 GIAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCc2ccccc21 2656808 BREWUYBJSZIAEI-UHFFFAOYSA-N 385.539 4.345 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCCc2ccccc21 3216306 YWTVZYUEFFBGEB-UHFFFAOYSA-N 378.255 4.059 0 40 GIAB CC(=O)c1cc(C)cc(C(C)=O)c1OCC(=O)Nc1ccc(F)c(Cl)c1 3440729 OEGGDDFCLJYNOX-UHFFFAOYSA-N 377.799 4.210 0 40 GIAB COc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccccc2F)cc1 3582536 ZXVHDHHCXMZQDM-HXUWFJFHSA-N 381.476 4.438 0 40 GIAB CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(Br)cc1 4029938 FUMWGEBDAGAFCX-UHFFFAOYSA-N 389.201 4.105 0 40 GIAB biogenic Cc1ccc2cccc(OC(=O)c3ccccc3I)c2n1 4286301 QCUFMRSLZSQWMI-UHFFFAOYSA-N 389.192 4.367 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCc4ccccc4)c(C)c3cc12 4743981 WYRURUQPTAVTEV-UHFFFAOYSA-N 389.451 4.366 0 40 GIAB biogenic Cc1coc2cc3oc(=O)c(CC(=O)NCCc4ccccc4)c(C)c3cc12 4744263 BCIGLIRLZJWLPH-UHFFFAOYSA-N 375.424 4.057 0 40 GIAB CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 5121429 AKANOQCBLUASKQ-UHFFFAOYSA-N 387.936 4.477 0 40 GIAB Cc1cccc(C)c1N1CC(=O)N(c2ccccc2)[C@@H](c2ccsc2)C1=O 5484546 TUCJJOFELUQDES-NRFANRHFSA-N 376.481 4.486 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccncc2)N1Cc1ccccc1 5516534 DJDCTYRLRSWJMV-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB COC(=O)c1ccc2nc(NC(=S)N3CC[C@H](c4ccccc4)C3)sc2c1 6735169 OLCUEXHLWATCJX-HNNXBMFYSA-N 397.525 4.269 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 6767124 YVSQACKYCJJGOX-UHFFFAOYSA-N 386.517 4.083 0 40 GIAB O=C(CN1CCC[C@H]1c1cccs1)Nc1ccccc1C(=O)NC1CCCC1 8036537 HHGYCHXJYRFNSS-IBGZPJMESA-N 397.544 4.196 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H]1c1nc2ccccc2s1 8072245 ACAWTOXVQGBXCW-DZZUKKPASA-N 378.453 4.402 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCc2sccc2[C@H]1c1cccs1 8325003 ZMGPJJRMEJBWJR-NRFANRHFSA-N 397.521 4.298 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc2c(c1)OC1(CCCC1)O2 8393764 OXJUKUIUADMHNA-UHFFFAOYSA-N 397.456 4.411 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1 8473805 VYZGMSNEDWXMHC-QGZVFWFLSA-N 391.496 4.419 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3ncsc3c2)cc1 8538295 CLTOASKUWOUKOU-CYBMUJFWSA-N 396.468 4.319 0 40 GIAB Cc1cc2occ(CC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)c2cc1C 9051445 MMUGRXBCQNTGRQ-UHFFFAOYSA-N 391.876 4.288 0 40 GIAB CN1CCN(c2ccccc2NC(=O)CCc2ccc(-c3ccccc3)o2)CC1 9377954 LRXQOGMEDLPMBV-UHFFFAOYSA-N 389.499 4.270 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 9764307 FJLTXXMCQLRGIP-FQEVSTJZSA-N 393.439 4.074 0 40 GIAB COc1ccc(OCCNC(=O)c2ccccc2OCc2ccccc2)cc1 10291535 MMPMKORGHXZMCF-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB CCOc1ccc(-c2nn3c(-c4cccc(OC)c4)nnc3s2)cc1OCC 10311666 FAIRWBWTJLFCND-UHFFFAOYSA-N 396.472 4.326 0 40 GIAB CC(C)Oc1cccc(CNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 10543856 OBHFMMLROYMZEX-UHFFFAOYSA-N 388.316 4.400 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CNc1ccc(NC(=O)C2CC2)cc1 10941359 HOMIBIPDWQPNND-UHFFFAOYSA-N 387.867 4.056 0 40 GIAB O=C(COc1ccc(Br)cc1F)N[C@H](c1ccccc1)C1CC1 11212439 QGYADXKJGXCERY-GOSISDBHSA-N 378.241 4.235 0 40 GIAB CC(=O)N[C@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1cccs1 11463453 RHUXYYRSEMRFTA-LJQANCHMSA-N 378.497 4.221 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2NCc2cccc(F)c2)cc1 11551270 JQBHXOAIOIUUFX-UHFFFAOYSA-N 378.447 4.419 0 40 GIAB COc1ccccc1CCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1 12184368 ZQUOUYJVIJAXMK-UHFFFAOYSA-N 376.416 4.363 0 40 GIAB O=C(COc1ccc(C2SCCCS2)cc1)Nn1cnc2ccccc21 12548035 INEZEXAHIDVYBY-UHFFFAOYSA-N 385.514 4.054 0 40 GIAB Cc1nc(-c2nc(NCCc3cnccn3)ncc2-c2ccsc2)sc1C 12751710 PIZDVMFLQFYMES-UHFFFAOYSA-N 394.529 4.390 0 40 GIAB O=C(/C=C/c1cccc(OCc2ccccc2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 12775434 BSNVLCASQGSKPI-FMIVXFBMSA-N 385.423 4.087 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2c1 12865641 GEKRJIYVOFXSSX-IIBYNOLFSA-N 391.467 4.250 0 40 GIAB COc1cc(CNC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc(OC)c1OC 12897703 WYGNKDLMKBCRDP-HNNXBMFYSA-N 394.471 4.426 0 40 GIAB C[C@H](CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21)NC(=O)c1ccccc1 12985950 IWMKSIIVEGYREV-CXAGYDPISA-N 388.920 4.202 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)C3CCCCC3)cc2c1 13748404 CEABIJCEIVIRGK-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1cccs1 13986955 LZAZMLHTQDTHFM-MRXNPFEDSA-N 385.485 4.236 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCCc3ccco3)[C@@H]2c2cccs2)cc1 14050087 GMZDUQVIJAPZAF-GHTZIAJQSA-N 394.496 4.103 0 40 GIAB Cc1cc(C(=O)COc2ccc3c(c2)OCO3)c(C)n1CCc1cccs1 14216478 XNEKLYSTQZPMCU-UHFFFAOYSA-N 383.469 4.400 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1 14396550 NVGQKXMJJYDHOJ-UHFFFAOYSA-N 386.879 4.374 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1O 15008631 UHMZQPYQJDSIFV-CXUHLZMHSA-N 375.833 4.291 0 40 GIAB Cc1cc2nc([C@H]3CCCN3C(=O)CCn3ccnc3C(C)C)[nH]c2cc1C 19125346 VXYUHVNRSIIIJC-LJQANCHMSA-N 379.508 4.253 0 40 GIAB C[C@H]1CCc2c(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)csc2C1 19497178 ZDMHXFXOIGXMIJ-ZDUSSCGKSA-N 380.517 4.164 0 40 GIAB O=C(Nc1ccc2c(c1)CN(Cc1ccccc1)C2)c1cc(-c2cccnc2)[nH]n1 19657679 QWZVDVGFINNUDT-UHFFFAOYSA-N 395.466 4.240 0 40 GIAB Cn1cc(CCNC(=O)c2cc(-n3cccn3)ccc2Cl)c2cc(F)ccc21 19715133 QQSMNMVZSAEEEW-UHFFFAOYSA-N 396.853 4.129 0 40 GIAB Cc1c(NC(=O)c2ccccc2)cc(Br)c(N)c1Br 20134716 HPUUBNXWSPZYBB-UHFFFAOYSA-N 384.071 4.355 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1ccc(C(C)C)cc1 20143927 RGDZNVGGMSXALU-UHFFFAOYSA-N 377.824 4.188 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccccc4F)cc3c2C1 20856651 IKJLLQUGHCNDDA-CYBMUJFWSA-N 380.419 4.227 0 40 GIAB O=C(c1ccc(Cl)nc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004254 BYVHBYAUKFUPGR-UHFFFAOYSA-N 391.902 4.282 0 40 GIAB O=C(CCc1nnc(-c2ccccc2)o1)Nc1ccc2c(c1)OC1(CCCC1)O2 22087000 QSIMHMAMMWDZBT-UHFFFAOYSA-N 391.427 4.349 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1 22409281 VYANJSOHOXAYRE-UHFFFAOYSA-N 392.459 4.390 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4ccccc4F)CC3)o2)cc1 22773748 LNVWAUQTCBRPRY-QGZVFWFLSA-N 380.467 4.063 0 40 GIAB Cc1noc(C)c1COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 23221205 UAUYOYQQZFLGTO-UHFFFAOYSA-N 398.419 4.097 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cnn(-c3ccccc3)c2C)C2CC2)c1 25808597 ZFOBITOHOLCDHR-UHFFFAOYSA-N 391.471 4.003 0 40 GIAB CC(C)[C@@H](NC(=O)CSc1nnc(NC(C)(C)C)s1)c1cccs1 32858459 UUNSXUZBWYEQTB-CYBMUJFWSA-N 384.596 4.416 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2oc3ccccc3c2CSC)N(C)C)cc1 32960868 XIXPMZIAYVOGPL-LJQANCHMSA-N 398.528 4.337 0 40 GIAB O=C(CSc1ccc(Br)cc1)NCCSCc1ccco1 32999762 HTQUCVXPPFSCHA-UHFFFAOYSA-N 386.336 4.184 0 40 GIAB NC(=O)c1ccc(CNC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1 36728144 QGMGMRNXDATMKJ-UHFFFAOYSA-N 393.493 4.054 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(F)c(F)c2)c1 40268089 MFLUHFYNRHKNOS-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB O=C(CSCc1ccc(Cl)s1)NC[C@H](c1ccco1)N1CCCC1 44517316 ZUOSWMSCYXKJKL-CQSZACIVSA-N 384.954 4.181 0 40 GIAB C[C@H](NC(=O)N(C)[C@@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2 46975023 LETSASHUWCVSLM-KBPBESRZSA-N 393.443 4.227 0 40 GIAB COc1ccc(CN(C)Cn2ncn([C@H](C)c3ccccc3)c2=S)cc1F 54430436 BTFGZEGMTOBODA-OAHLLOKOSA-N 386.496 4.261 0 40 GIAB O=C(c1ccc(Cl)cc1)C1CCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1 58414209 MJXFPHNHYNDBBG-OAQYLSRUSA-N 396.918 4.255 0 40 GIAB CC(C)CN1CCC(NC(=O)[C@@H](C)Sc2ccc(Br)cc2)CC1 58433850 XAHSWUCOAKKQQI-CQSZACIVSA-N 399.398 4.166 0 40 GIAB Cc1nnnn1-c1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 58896606 FNOMDBSEDQEZDR-JTQLQIEISA-N 391.262 4.160 0 40 GIAB O=C(NC1CCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 65627118 DYPBNSPPYHHFPJ-UHFFFAOYSA-N 379.342 4.110 0 40 GIAB C[C@H](C(=O)N1CCCCCC1)[S@@](=O)Cc1coc(-c2ccccc2Cl)n1 71846948 ZLVOOHDCAAFOGG-IYJVBRSBSA-N 394.924 4.035 0 40 GIAB N[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(Br)cc1 72227793 PTOCXHUOOLZTDU-KGLIPLIRSA-N 386.076 4.171 0 40 GIAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3C(C)C)c2cccc(Cl)c21 79494076 HFXUTRDCEMVJME-HXUWFJFHSA-N 386.883 4.398 0 40 GIAB Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 79497549 SOAPVXKVBFMBFG-QGZVFWFLSA-N 386.864 4.359 0 40 GIAB CCc1nnnn1-c1ccccc1NC(=O)c1sc2ccccc2c1Cl 83834457 MQIUTKWVUGBCPZ-UHFFFAOYSA-N 383.864 4.345 0 40 GIAB COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl 85413182 JGDUAZNHTAAOSZ-RHSMWYFYSA-N 391.206 4.166 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)N3CCCCC3)c(-c3ccccc3)o2)cc1 94992787 XPVUQAJZIXZFDY-UHFFFAOYSA-N 382.485 4.492 0 40 GIAB COc1cc(OC)c(C2=CCN(c3nc(-c4ccccc4)no3)CC2)c(OC)c1 97000472 HFCVHLWRKVWQLZ-UHFFFAOYSA-N 393.443 4.056 0 40 GIAB Cc1cc2ccncc2n1CC1(O)C[C@H]2CC[C@H](C1)N2Cc1ccc(F)c(F)c1 100146056 MSRBGPRAXRVNAM-RTBURBONSA-N 397.469 4.181 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=S)Nc1ccccc1)c1ccc(F)cc1 100426841 LPDJMVFPJDTLRJ-PMACEKPBSA-N 397.519 4.338 0 40 GIAB CCSc1ccccc1C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 219651308 JWQVGWZRPZWLOX-KRWDZBQOSA-N 377.531 4.083 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222656280 IFEKVLAEINTKBM-INIZCTEOSA-N 386.923 4.215 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCCC1=CCCCC1 222824805 BMVOCBIQZCNSQM-MRXNPFEDSA-N 376.928 4.474 0 40 GIAB Fc1ccc(CNC(=S)Nc2ccc(N3CCc4ccccc4C3)nc2)cc1 223948096 QGHXJEZDKCGIDI-UHFFFAOYSA-N 392.503 4.270 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224076608 GKDKNWJMXIKSKL-LJQANCHMSA-N 398.572 4.109 0 40 GIAB Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)c(I)c1 225027110 MSINUOSBGPMENY-GFCCVEGCSA-N 377.225 4.191 0 40 GIAB CC(C)Oc1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)cc1 225649823 ZVTVTGOUHLMXLI-UHFFFAOYSA-N 397.544 4.083 0 40 GIAB Cc1ccc(-c2noc(CNC(=S)Nc3cccc(OC(C)C)c3)n2)cc1 225817863 RQDXKHWNJQQMBX-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB Cc1nc2cc(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)ccc2n1C 225893299 UJHOOSGTEMHMRN-UHFFFAOYSA-N 389.459 4.231 0 40 GIAB COc1cc(OC)cc(-c2nc3ccc(N(C)C(=O)C(F)(F)F)cc3o2)c1 226271883 JFTRZPCHKUWMMG-UHFFFAOYSA-N 380.322 4.037 0 40 GIAB CCCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCC[C@@H]1C 226277100 XPHMHLUFVIWBDY-ZDUSSCGKSA-N 386.414 4.157 0 40 GIAB NC(=O)CCc1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1 226342187 IERBLYYXOZGXNM-UHFFFAOYSA-N 386.648 4.239 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)cc1 229798519 ZXFFBBRSFHKUMQ-QDUSTFBWSA-N 382.533 4.474 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=C(CC)N2[C@H]1c1ccc(OC)cc1OC 408990864 OPFSPNJMGDEXKA-SFHVURJKSA-N 388.489 4.252 0 40 GIAB O=C(C[C@@H]1CCCNC1)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 521898111 RCDDYFQZJJDHHO-ZDUSSCGKSA-N 383.439 4.081 0 40 GIAB Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC2(CCCC2)[C@H]1c1ccccc1 573447604 JGOBCPGVXROVPH-LJQANCHMSA-N 376.460 4.141 0 40 GIAB O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3cccc(F)c3)C2=O)CC1 585102535 HNVKKQVFTRAPLE-UHFFFAOYSA-N 398.453 4.010 0 40 GIAB CCC[C@@H](NC(=O)c1ccccc1)c1noc([C@]2(C)COc3ccccc3O2)n1 624540655 OGOHTAANRCTHOM-ZHRRBRCNSA-N 393.443 4.027 0 40 GIAB COCCOCc1ccc(NC(=O)N2CCc3ccccc3C(C)(C)C2)cc1 626951421 XRDSCEZEHOJQJU-UHFFFAOYSA-N 382.504 4.217 0 40 GIAB O=C(CCC1CCC1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573719 KLWFEYJXKZBGEB-UHFFFAOYSA-N 396.487 4.192 0 40 GIAB Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)N1CCC[C@@H]([C@H]2CCCCO2)C1)CC3 664609629 JMGFIDNTLZRBEM-PMAPCBKXSA-N 395.547 4.324 0 40 GIAB COCc1cccc2sc(NC(=O)N3CCOc4cc(F)ccc4C3)nc12 1616043595 JWMVVYSCFNCYTR-UHFFFAOYSA-N 387.436 4.008 0 40 GIAB CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 752731 FZQMMJXTSJGTKC-UHFFFAOYSA-N 386.542 4.274 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCCC[C@H]3C)n12 902994 BUZIJMPISLAXFT-MRXNPFEDSA-N 382.533 4.301 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCC(C)CC1 948819 YLYWHHKBDPEMOG-UHFFFAOYSA-N 386.517 4.262 0 40 GIAB O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(N2CCOCC2)cc1 957079 QVYDJOALUJVADT-CMDGGOBGSA-N 377.271 4.482 0 40 GIAB Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4nccs4)cc3C2=O)c(C)c1 1023200 UZRSDVFOYMSZOR-UHFFFAOYSA-N 391.452 4.121 0 40 GIAB O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1 1099193 SRNXTEZHNROSRC-UHFFFAOYSA-N 378.482 4.484 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Cl 1466581 DTVMJKUQAUAWGB-UHFFFAOYSA-N 377.227 4.008 0 40 GIAB O=S(=O)(NCCCSc1ccccc1F)c1cccc(C(F)(F)F)c1 2150497 DCFSOYBOYBJQNO-UHFFFAOYSA-N 393.427 4.305 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2oc3ccccc3c2c1 2632279 JFRMVPSMFIXTCM-UHFFFAOYSA-N 379.437 4.389 0 40 GIAB O=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccco2)nc2ccccc12 3277836 AECPLUMOXWHLMI-UHFFFAOYSA-N 378.428 4.054 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)c4c(C)cc(C)nc43)cc2)cc1 3312568 JVXYGTFUIMGSMX-UHFFFAOYSA-N 391.496 4.487 0 40 GIAB C[C@H](Oc1ccc(Cl)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3426995 RNGRFPUWOQQXJK-ZDUSSCGKSA-N 383.831 4.306 0 40 GIAB COc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 3427459 XWSHBLSZELWNIH-UHFFFAOYSA-N 397.482 4.027 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)c3c(-c4ccccc4)noc3C)c2c1 4487697 NNYDHTCUFBGUOO-UHFFFAOYSA-N 375.428 4.112 0 40 GIAB O=c1c2sccc2n(Cc2ccc(F)cc2Cl)c(=O)n1-c1ccccc1 4882248 LAOLWNWOWIAZAV-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB CCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn23)CC1 5243320 IEPVNANIEUIESX-UHFFFAOYSA-N 383.499 4.205 0 40 GIAB Cc1ccc(NC(=O)CN2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1C 5354120 BZLOYVQMXSFNOP-QGZVFWFLSA-N 380.488 4.023 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccncc2)N1Cc1ccco1 5490007 JYLJNDKMBGFLMT-SFHVURJKSA-N 392.798 4.180 0 40 GIAB COc1cc(-c2nnc(CSc3nc4ccccc4o3)o2)cc(OC)c1OC 5628626 VLDVHBPEBJBMHA-UHFFFAOYSA-N 399.428 4.196 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)Cn2c(C)c(C=O)c3ccccc32)cc1 5946210 CYUPCSQAFTZDHF-UHFFFAOYSA-N 392.455 4.358 0 40 GIAB COc1cc(C)c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1OC 6259083 HGHVAFVKZVDIKR-UHFFFAOYSA-N 375.424 4.496 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(F)c2)cc1 6549596 XXYSXDKQKAUGTO-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CN(Cc1ccccc1F)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 6560515 PDQKZQFZOFJMMI-UHFFFAOYSA-N 377.415 4.094 0 40 GIAB COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1OC 6790568 KNUJWZMUXAHNMZ-UHFFFAOYSA-N 377.440 4.312 0 40 GIAB O=C(OCc1csc(-c2ccccc2)n1)c1cncc(Br)c1 6916386 UDSSDOZSTLKXDI-UHFFFAOYSA-N 375.247 4.325 0 40 GIAB COc1cc(C(=O)Nc2ccc(C(C)=O)cc2)ccc1OCc1c(C)noc1C 6939786 MZSKBIFEAOPALR-UHFFFAOYSA-N 394.427 4.334 0 40 GIAB COc1ccc(CNC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 6948212 XNNMUIYPIRFMPP-VAWYXSNFSA-N 399.853 4.311 0 40 GIAB C[C@@H](OC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2c(=O)[nH]1 6972197 MROCVSPSJIHOGV-CQSZACIVSA-N 375.428 4.032 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cccc(Cl)c1Cl 7133717 CIUKBXYNIYGBBQ-NSHDSACASA-N 379.243 4.136 0 40 GIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3c(C)nn(C)c3C)c2n1 7255940 UIQXDZZDZRSPLV-UHFFFAOYSA-N 393.274 4.218 0 40 GIAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(/C=C/c2ccccn2)c1 7977022 KQDXULUOFOJPPL-BUHFOSPRSA-N 381.439 4.393 0 40 GIAB O=C(/C=C/c1ccco1)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 8447999 QJPSMDUYDAXTDC-SJFMBGHLSA-N 389.407 4.003 0 40 GIAB CC(=O)N1[C@H](C(=O)OCc2ccc(C(C)(C)C)cc2)CS[C@@H]1c1ccco1 8477658 VIMMJWOMMJYZNN-PKOBYXMFSA-N 387.501 4.283 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc2ccc(OC)cc2c1 8558020 ONXZMKKFTNFQNW-UHFFFAOYSA-N 393.439 4.005 0 40 GIAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1 8727742 SXRQLINHFLFNKF-LLVKDONJSA-N 398.879 4.434 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCC1 8844611 AGTZQFILGMECPX-UHFFFAOYSA-N 378.837 4.021 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1 9573336 GMPUCJVLAVEAPF-UHFFFAOYSA-N 375.476 4.464 0 40 GIAB Cc1ccc(CNc2nc(-c3cccs3)nn2C(=O)Cc2ccccc2)o1 9667682 BIYXZROUVXWNQV-UHFFFAOYSA-N 378.457 4.403 0 40 GIAB CN(C)[C@H](CNC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 10134044 VPSSYFMTEWWHDP-GUDVDZBRSA-N 376.422 4.228 0 40 GIAB C[C@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(F)c(Cl)c1 10842142 CLRHDGKLRPQSGQ-NSHDSACASA-N 375.831 4.267 0 40 GIAB COc1ccc2c(CC(=O)Nc3cccc(NC(=O)c4ccco4)c3)coc2c1 11180598 AUPTZVOGCVYEJW-UHFFFAOYSA-N 390.395 4.468 0 40 GIAB COc1ccc(C)cc1[C@H](C)NC(=O)N1CCC(C(=O)c2ccccc2)CC1 11607946 NBDPVTCTQVRUGI-KRWDZBQOSA-N 380.488 4.369 0 40 GIAB O=c1[nH]cc(-c2ccc(Cl)cc2)cc1CNc1ccccc1N1CCOCC1 12144100 VDFUYLSZKUWVPR-UHFFFAOYSA-N 395.890 4.144 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)Cn1cc(CN2CCCC2)c2ccccc21 12361736 JFDKNRBPUBSPQK-SFHVURJKSA-N 391.515 4.123 0 40 GIAB CC[C@H](C)c1ccccc1OCC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 12543215 YBLPBSQCTAVRAV-SFHVURJKSA-N 394.515 4.130 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1)O[C@H](C)C2 12562558 PTZNTNIATGHFIK-NEPJUHHUSA-N 376.403 4.126 0 40 GIAB Cc1cc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)ccc1Br 12778171 GEKQIKZQDBXTPC-CQSZACIVSA-N 387.277 4.287 0 40 GIAB Cc1cc(C)n(CCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n1 12824024 PUGNXCRIDINSEQ-UHFFFAOYSA-N 390.203 4.310 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 12886937 PBDNGWSSXDHEEM-UHFFFAOYSA-N 377.315 4.317 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCCCC1 13010095 SSRLLARLRIRSEB-GOSISDBHSA-N 390.911 4.434 0 40 GIAB CN(Cc1ccccc1)Cn1nc(COc2ccccc2Cl)n(C)c1=S 13070690 SVTUWOQJRTZIJP-UHFFFAOYSA-N 388.924 4.273 0 40 GIAB Cc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1 13687208 AFCICYMTMFSZNY-UHFFFAOYSA-N 384.452 4.202 0 40 GIAB CCn1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C(C)C)cccc3s2)n1 13702689 VQMZVDUWHUVPNC-HNNXBMFYSA-N 398.532 4.462 0 40 GIAB COC(=O)c1cccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)c1 15838723 BAMPSIBEQFBUTQ-UHFFFAOYSA-N 385.803 4.063 0 40 GIAB CC(C)Cn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21 17015227 BVSPYKBPVONFLP-UHFFFAOYSA-N 380.473 4.041 0 40 GIAB CC(C)Oc1cccc(NC(=O)C2CCN(c3ncnc4ccccc34)CC2)c1 19450951 HPKIYMGKRTZTHL-UHFFFAOYSA-N 390.487 4.272 0 40 GIAB Cc1noc2nc(C3CCN(Cc4cccnc4)CC3)cc(C(F)(F)F)c12 19565085 HJDJECQJGWQHJH-UHFFFAOYSA-N 376.382 4.325 0 40 GIAB CN(C)c1cc(C[C@H](NC(=O)C2CCCC2)c2ccccc2)nc(C2CC2)n1 19584249 DBFHREIWUGQGMN-FQEVSTJZSA-N 378.520 4.010 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccc(F)c1 20151871 LTZFQKABBNLHLL-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(CSC)cc2)N2CCCC2)cc1 21911890 VGBZIUFMGGZDAL-OAQYLSRUSA-N 384.545 4.125 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccnc1Sc1ccccc1)c1ccccc1 22505682 ADQIXGOJDUMMDV-HXUWFJFHSA-N 377.513 4.266 0 40 GIAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCCSc3ccccc32)C1 23024842 IGCZHKRVDRZWFY-HNNXBMFYSA-N 386.542 4.129 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccccc2NC(=O)c2ccco2)cc1F 24078574 OLCPIWFXCDCEPC-CYBMUJFWSA-N 382.391 4.171 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)OC(=O)CCn1ccc2ccccc21 26591895 IFIIRWNXHGOILX-MRXNPFEDSA-N 380.444 4.001 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)c1 28218518 ZSXJZSLJBARSIR-CQSZACIVSA-N 385.851 4.124 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cn1-c1nccs1)NC1CCCC1 28247935 VULRBAVYUUXIHI-UHFFFAOYSA-N 384.530 4.147 0 40 GIAB O=C(c1ccc(Br)o1)N(Cc1cccc(F)c1)c1ccccn1 28292092 ACYJUAUKXLDHOX-UHFFFAOYSA-N 375.197 4.423 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 28293163 ZQMIYFRSPAAWKD-QFIPXVFZSA-N 380.532 4.316 0 40 GIAB COc1cc(CNC(=O)CCc2ccc(Cl)cc2Cl)cc(OC)c1OC 28441104 RMEOWSFUKOCKAB-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2ccc(F)cc2Br)cc1OC 31198204 BQTKXGACXXDWBY-UHFFFAOYSA-N 396.256 4.268 0 40 GIAB CC[C@@H](CNC(=O)c1ccccc1Br)N1CCc2ccccc2C1 32445815 YSTLSPFVEOLIRZ-KRWDZBQOSA-N 387.321 4.016 0 40 GIAB COc1ccc(C(=O)Oc2ccc3cc(-c4nc(C)cs4)c(=O)oc3c2)cc1 32634074 GSEGNRHDAKXKAY-UHFFFAOYSA-N 393.420 4.453 0 40 GIAB biogenic Cc1nc2cc(NC(=O)c3nn(-c4ccccc4F)c4c3CCC4)ccc2o1 32924375 FNUYUZKQRIWKRW-UHFFFAOYSA-N 376.391 4.202 0 40 GIAB Cc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)cc1 35671691 AYIWMHABYRDYFD-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB Fc1ccc(Br)cc1-c1nnc2sc(-c3ccsc3)nn12 36358329 QJMFXVLGGLDGCO-UHFFFAOYSA-N 381.255 4.483 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(OC(F)(F)F)c1 40104643 LYOYNMONWSJBJR-UHFFFAOYSA-N 382.338 4.368 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1 41157451 WHNWPJDKICEIDB-QGZVFWFLSA-N 376.909 4.139 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)NCc3nc(C4CC4)no3)cn2)cc1C 47548798 GXNDOTQHFHPMLE-UHFFFAOYSA-N 379.420 4.073 0 40 GIAB O=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCc2ccccc21 58407206 IKXYXMFXVUXFPI-IBGZPJMESA-N 392.904 4.494 0 40 GIAB CN(C(=O)c1ccc(-c2ccccn2)[nH]c1=O)C1CCC(c2ccccc2)CC1 58810217 QKAWGHYADSBDSX-UHFFFAOYSA-N 387.483 4.235 0 40 GIAB C[C@]1(CC(=O)NCc2ccccc2)NN=C(c2cccc3ccccc23)S1 59398922 JCQKYCCBOSKHMX-QFIPXVFZSA-N 375.497 4.261 0 40 GIAB CC(C)c1ccc([C@@H](NS(=O)(=O)c2cncc(F)c2)c2cccs2)cc1 60372495 PWVUTLCBVMHOSM-LJQANCHMSA-N 390.505 4.474 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2ccc3ccn(Cc4ccccc4)c3c2=O)c1 62007330 GSKBKOIMCHAHHW-UHFFFAOYSA-N 385.467 4.107 0 40 GIAB CCN(Cc1cccc(-c2ccncc2)c1)C(=O)c1cncc(-c2cnn(C)c2)c1 72295532 XNLHRQHVEKWGPI-UHFFFAOYSA-N 397.482 4.206 0 40 GIAB CCc1nnc(Nc2cncc([C@@H]3CCCN3Cc3ccccc3F)n2)s1 72376209 GLOMTOYNMRVUMB-INIZCTEOSA-N 384.484 4.110 0 40 GIAB Cc1cc(F)ccc1N1CCC[C@H](N2CCC(Sc3ccccn3)CC2)C1=O 78970549 ZFLLKCNDHPEEPQ-FQEVSTJZSA-N 399.535 4.281 0 40 GIAB CC[C@H](CCSc1ccccc1)NC(=O)c1cc(OC)c(OC)c(OC)c1 80345880 XSFPRNOFGRBIGN-MRXNPFEDSA-N 389.517 4.403 0 40 GIAB COc1cccc(N2CC[C@@H](CNC(=O)NCc3ccc4ccccc4c3)C2)c1 89470169 LDQBNYDJRGZPIX-IBGZPJMESA-N 389.499 4.174 0 40 GIAB O=C(Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1)[C@H]1CC(=O)N(C2CC2)C1 89851179 AVSHWYMAGKZEBM-AWEZNQCLSA-N 388.389 4.322 0 40 GIAB COc1ccc(-n2cnc3c2[C@H](c2ccc(OC)c(O)c2)SCC(O)=N3)cc1 95479654 HBFMHHMMHGAWDG-IBGZPJMESA-N 397.456 4.019 0 40 GIAB CC[C@H](C)Oc1cc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)ccn1 95942976 DMWKHVSYJZBOGG-ZFWWWQNUSA-N 388.468 4.381 0 40 GIAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1cccc(O)c1 96114480 YHVLHYLNKPYKBS-KNQAVFIVSA-N 399.402 4.030 0 40 GIAB biogenic O=C(NCc1cccs1)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119713 BOONVPLYPGPCPD-UHFFFAOYSA-N 380.429 4.304 0 40 GIAB O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CC[C@@H](c2ccccc2)C1 97212392 RIOQXZVKBGZTPW-MRXNPFEDSA-N 387.361 4.385 0 40 GIAB O=C(N[C@H]1CCN(c2ccccn2)C1)c1cccc(Oc2ccc(F)cc2)c1 206827691 OCKUVUJWASATMI-SFHVURJKSA-N 377.419 4.022 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(OC2CCCC2)cc1 219137705 KAFHQBZCZSTDMZ-UHFFFAOYSA-N 392.455 4.023 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219381937 NWKIOELYZWYISF-IBGZPJMESA-N 393.487 4.478 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 222646848 BTZAQNIBXUNPPB-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 223515614 YPTLWVSSGLPNKF-LJQANCHMSA-N 398.572 4.155 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc3c(c2)CCCC3)cc1 225181852 JHVWBIAFIBYGAG-UHFFFAOYSA-N 381.516 4.437 0 40 GIAB COc1ccc(CNC(=O)C(C)(C)Oc2nn(-c3ccccc3)cc2Cl)cc1 227153184 MQBPJJNGTLDNFR-UHFFFAOYSA-N 399.878 4.008 0 40 GIAB Cc1nccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n1 257335981 YMQJHCIXYUKYPW-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB CC(C)[C@@H](C)NC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306137069 QKTBNGMIDFHBIP-QGZVFWFLSA-N 387.487 4.020 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 408998335 LKHNSBAMVDKFPA-WMQCIHAUSA-N 380.488 4.081 0 40 GIAB Cc1cccc(-c2cc(Cl)ccc2NC(=O)N2CC[C@@H](c3nc[nH]n3)C2)c1 514857892 AROLFWPGIOVPNK-OAHLLOKOSA-N 381.867 4.455 0 40 GIAB CCc1c(-c2ccc(Br)cc2)n[nH]c1NC(=O)[C@H]1CC[C@@H](OC)C1 668608684 SEVKIJUWSNTLFX-GXTWGEPZSA-N 392.297 4.155 0 40 GIAB CC(C)(C)SC[C@H]1CCCCN1S(=O)(=O)Cc1cc(F)cc(F)c1 670900357 MNWKNKXWBYLDNZ-MRXNPFEDSA-N 377.522 4.181 0 40 GIAB Cc1nc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c(C)s1 1615159525 VUXGOCKURVALDU-QAPCUYQASA-N 387.524 4.419 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)o1)c1ccccc1Br 1775967462 SIYJVCNVADWZPA-CYBMUJFWSA-N 392.274 4.234 0 40 GIAB CCCn1ncc(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 2037977983 DKFAIPMMNNNTBR-HSZRJFAPSA-N 398.526 4.404 0 40 GIAB Cc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)C[C@@H](C)CC3 710284 XPFKTYRKSGLRSV-NSHDSACASA-N 394.529 4.251 0 40 GIAB CCNC(=S)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 884559 PDZSDBLIHIGECJ-UHFFFAOYSA-N 385.558 4.103 0 40 GIAB Cc1cccc(C(=O)N2c3ccccc3C(=O)O[C@H]2c2ccc3c(c2)OCO3)c1 997423 WVFPPHIGFIIWSI-QFIPXVFZSA-N 387.391 4.240 0 40 GIAB aggregator CC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2c(C)cccc2C)c1 1343686 BDXXGXDYUIOMHH-IBGZPJMESA-N 379.460 4.141 0 40 GIAB CC[C@]1(C)Cc2c(sc3[nH]c(=S)n(-c4ccc(OC)cc4)c(=O)c23)CO1 2297052 IFQPBQQTIXHMHO-LJQANCHMSA-N 388.514 4.360 0 40 GIAB CSc1ncccc1C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 3322804 QQFVJWBXKSYUMN-UHFFFAOYSA-N 375.449 4.414 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl 3497402 BINNSDSMAVGNDH-UHFFFAOYSA-N 388.782 4.238 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc3ccccc3n2)c(C)n1CC(F)(F)F 3513807 RVQUJCKIHJCWNG-UHFFFAOYSA-N 390.361 4.255 0 40 GIAB Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccccc1Cl 4392616 KUYAYURIJWHCTD-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2ccc(O)cc12 4455937 OONPLGXLLDKFEK-UHFFFAOYSA-N 378.472 4.499 0 40 GIAB biogenic CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)N(C)c3ccccc3)nc21 4500904 WFAAHBXPBOIPIV-CQSZACIVSA-N 391.500 4.143 0 40 GIAB CCCc1nn(C)c(-c2nn3c(Cc4ccccc4C)nnc3s2)c1Cl 4667824 NYILFIRAVQGFJJ-UHFFFAOYSA-N 386.912 4.091 0 40 GIAB O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1 4816435 AVPGTCYATSCYJP-UHFFFAOYSA-N 389.846 4.294 0 40 GIAB Cc1nc(Nc2cccc(C(F)(F)F)c2)c2nnn(Cc3ccccc3)c2n1 4922280 VDUAFGXUYYNPAS-UHFFFAOYSA-N 384.365 4.340 0 40 GIAB CCC[C@H](C)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4998613 RSWQDMNXMXSTNJ-DZGCQCFKSA-N 386.521 4.050 0 40 GIAB COc1ccc([C@@H]2C(=O)N(c3ccccc3C)CC(=O)N2c2ccccc2)cc1 5452151 GBUIGEMIMAGBLJ-HSZRJFAPSA-N 386.451 4.125 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 5549202 BYZFPIGNHQLOCQ-UHFFFAOYSA-N 394.496 4.214 0 40 GIAB CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)NCc1ccccc1 6137854 HQOBBYJXURZFTE-PMACEKPBSA-N 379.504 4.273 0 40 GIAB biogenic,in-vitro CCc1noc(C)c1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 6588813 WPJUMUQVOKQXCQ-UHFFFAOYSA-N 379.416 4.059 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cc(Cl)ccc3N3CCOCC3)coc2c1 6830876 YFLYXFPOFYHIMX-UHFFFAOYSA-N 384.863 4.412 0 40 GIAB CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 6951876 IKJNJZVJWWYHDW-MHWRWJLKSA-N 391.254 4.485 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 7380787 YJABNWXREWJYHN-SFHVURJKSA-N 386.923 4.381 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1 7927161 OWXHUESXHYSSQX-AWEZNQCLSA-N 382.888 4.160 0 40 GIAB C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1 7984227 JNCOLCWGDJAZIG-KRWDZBQOSA-N 393.508 4.389 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnn(-c2ccccc2)c1 8144252 XJTAGUZZLBZYBV-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NCc1ccc(Cl)cc1Cl 8988670 KDNBAECBSKYSGK-KRWDZBQOSA-N 385.335 4.331 0 40 GIAB Cc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1 10142895 CXMAICCURYTSNQ-NSHDSACASA-N 387.486 4.067 0 40 GIAB Cc1ccccc1[C@H](NC(=O)Cn1ccnc1-c1ccccc1)c1ccncc1 12116876 NLBRUBXQAHUAJD-HSZRJFAPSA-N 382.467 4.159 0 40 GIAB COc1ccc(C2(C(=O)NC3(c4ccc5c(c4)OCO5)CCCC3)CC2)cc1 12155542 MTXUBAZEHZADMV-UHFFFAOYSA-N 379.456 4.041 0 40 GIAB O=C(c1csc2c1CCCC2)N1CCC(n2c(=O)oc3ccccc32)CC1 12184611 CURVRPSSARBJCH-UHFFFAOYSA-N 382.485 4.012 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3ccc(C(F)(F)F)cn3)ccc21 12544974 REYLZBGNSOHLIZ-NSHDSACASA-N 394.418 4.373 0 40 GIAB c1ccc2sc(-c3cc(NCCN4CCOCC4)nc4ccccc34)nc2c1 12750286 LKGZMBSAASIUJT-UHFFFAOYSA-N 390.512 4.256 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(OCCC(C)C)c(OC)c2)c(C)c1 12856910 RUUHSNUCJUOLIW-UHFFFAOYSA-N 385.460 4.467 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc(C)c2ncccc12)c1ccc(Cl)cc1 12903138 FCAQMWACPLKSMB-IBGZPJMESA-N 381.863 4.403 0 40 GIAB Cc1ccc(O[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)c(Br)c1 12908910 YZAVMMREMFUOCG-QGZVFWFLSA-N 378.241 4.295 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3ccccc3)CC2)c(OC)c1 12929118 UGZVGQDQEQUOEK-MDZDMXLPSA-N 379.456 4.042 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(C(F)(F)F)cc1 15580580 FCTWKPGQLVXDOB-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2cccs2)oc1NCc1ccco1 16806542 YHWUQZMWCGZQCP-UHFFFAOYSA-N 382.378 4.500 0 40 GIAB O=C(COc1cccc2ccc(N3CCCCC3)nc12)Nc1ccccc1F 17177942 WRTUMWBNFOXVMP-UHFFFAOYSA-N 379.435 4.382 0 40 GIAB Cc1cccc(C2(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)CCOCC2)c1 19662398 RLZIDKXLRPSVBO-UHFFFAOYSA-N 393.462 4.066 0 40 GIAB O=C(CCc1ccccc1)N1CC[C@@H](c2cc(COc3ccc(F)cc3)[nH]n2)C1 19704565 QMXRZGYERLMNGS-GOSISDBHSA-N 393.462 4.077 0 40 GIAB Clc1ccc(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)cc1Cl 20414284 HSXHHOVTXKOCHR-UHFFFAOYSA-N 390.274 4.359 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(Br)s1 22088395 ZJOABOQDQSWPDY-UHFFFAOYSA-N 388.290 4.437 0 40 GIAB C[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)N1CCc2ccccc21 22088997 PORVOTPBQCRPDD-GFCCVEGCSA-N 384.892 4.195 0 40 GIAB C[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1 22540705 KWBJVIDXXRZMSC-VIFPVBQESA-N 388.748 4.314 0 40 GIAB Clc1ccc(CN2CCCN(Cc3nc(-c4cccs4)no3)CC2)cc1 22929919 KSXXIHSTPGTYAC-UHFFFAOYSA-N 388.924 4.159 0 40 GIAB Cc1nc2sc([C@@H](c3cccc(F)c3)N3CCc4ccccc4C3)c(O)n2n1 23157446 SVXKTXSNKCEFJN-GOSISDBHSA-N 394.475 4.092 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1F 23172685 VJDWAFTZHWUADX-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB Cc1nc(NC(=O)Cc2noc3ccccc23)sc1-c1nccn1C(F)F 24032500 ZPPBLOIIKSHUGP-UHFFFAOYSA-N 389.387 4.033 0 40 GIAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)Cc1ccccc1-2 24714192 NBWSINYTSRORPP-UHFFFAOYSA-N 397.883 4.324 0 40 GIAB COc1ccccc1NC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 27753021 GAWIXFCDJGKQOU-UHFFFAOYSA-N 385.445 4.480 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc1C 28291539 CGELTJBAFCBDFH-FQEVSTJZSA-N 386.561 4.333 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCCN(C)c1ccccc1 32895934 DYDDQPFDRHVQIY-UHFFFAOYSA-N 399.491 4.036 0 40 GIAB COc1ccc(C(=O)NCc2cccc(COCc3ccccc3)c2)cc1OC 32925143 ZZBDDAXFIPNZEM-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB FC(F)(F)c1cnc(NCc2ccccc2CN2CCOCC2)c(Cl)c1 39982740 WWRXMVFFWQTAJS-UHFFFAOYSA-N 385.817 4.198 0 40 GIAB CC(C)COc1cccc(C(=O)Nc2ccc(Cn3ccccc3=O)cc2)c1 40135123 MREMORIPXTWYMH-UHFFFAOYSA-N 376.456 4.184 0 40 GIAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1cc[n+]([O-])cc1 43702467 RQDLOUMAQZZLMY-UHFFFAOYSA-N 385.495 4.486 0 40 GIAB CC(C)[C@H](NC(=O)N1CCC[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 43882899 IHDXKXTTXCSXLG-RXVVDRJESA-N 381.476 4.097 0 40 GIAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(Cl)s1 43983273 JOFONFOAHKNEQK-UHFFFAOYSA-N 378.881 4.042 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1C(C)C 44331656 RHUSLHYGAWSNDT-LJQANCHMSA-N 395.547 4.276 0 40 GIAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC([C@@H](O)c2ccccc2)CC1 45438780 SBYLIIPRGWZYMP-KSZLIROESA-N 384.442 4.263 0 40 GIAB CCc1ccc([C@H](C)NC(=O)CSc2ccc(Br)cn2)cc1 48310532 QXZUNWXHQKAFFG-LBPRGKRZSA-N 379.323 4.376 0 40 GIAB CCCc1noc(CCCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)n1 48356235 MGMKLLQLCIIGDO-UHFFFAOYSA-N 386.883 4.064 0 40 GIAB COc1ccc(CNC(=O)N(Cc2cccs2)Cc2cccn2C)cc1OC 49026690 IWENVSJPQJYQBV-UHFFFAOYSA-N 399.516 4.016 0 40 GIAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)C1CCCCC1 57486619 HNJHWODCNQBAJI-UHFFFAOYSA-N 382.439 4.135 0 40 GIAB CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 57486621 JVPGONOEDTZBBZ-KRWDZBQOSA-N 382.439 4.135 0 40 GIAB OC1(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)CCCCC1 65168304 LTPRMLPRFYKQIE-KRWDZBQOSA-N 391.512 4.051 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 69564786 YHLXWBPTORQAHC-LJQANCHMSA-N 377.488 4.223 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 72357923 KYALPOKNVIAVQP-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB Clc1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1Cl 72389925 QVNYHRCMUMXPFS-AWEZNQCLSA-N 375.259 4.428 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCCCCCC2)CC1 84387739 WZCWWKNBQAGNQH-UHFFFAOYSA-N 396.453 4.350 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 85210610 ARUYPSAYKHCXNE-IWIIRVLKSA-N 382.500 4.041 0 40 GIAB Cn1cnc(-c2ccc(C(=O)N[C@H](c3ccccc3)c3ccc(F)cc3)cc2)n1 96001676 KEKHOLQAFKZSMN-OAQYLSRUSA-N 386.430 4.141 0 40 GIAB CCN1C/C(=C/c2ccc(C(=O)O)cc2)c2nc3ccccc3c(C(=O)O)c2C1 97993214 UGRHYWJVPKNNCS-WJDWOHSUSA-N 388.423 4.007 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 101717867 JYONDLFPMPALGY-NSHDSACASA-N 392.238 4.446 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2ccc(F)cc2)C[C@@H](c2ccccc2O)C1 102609799 LNAJKDNDZXPAAL-ZUOKHONESA-N 376.391 4.188 0 40 GIAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc3c(cc12)CCCC3 215709106 SJUZREQYIQLGDY-UHFFFAOYSA-N 392.406 4.423 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222548093 MGSOFCHYTVLFKJ-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB Cc1nc(-c2ccccc2)ncc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 222558881 YCWNQSVGAOTKLO-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB CC(C)(Cc1ccccc1)NC(=O)c1ccccc1I 223259833 VZMUCTQEMJQGJF-UHFFFAOYSA-N 379.241 4.042 0 40 GIAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1C 223941142 GVUONBZJZHLAHE-GOSISDBHSA-N 380.532 4.344 0 40 GIAB CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl 224931416 VXAPFHQJXPNOGK-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C 225554812 ZURYAUQTCUCXJY-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 225718506 BZDHXFIPQMVZMQ-HNNXBMFYSA-N 390.505 4.159 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3c(C)cccc3CC)ccc21 225725834 UMKIOIDCZSUNFE-UHFFFAOYSA-N 390.530 4.145 0 40 GIAB C[C@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(F)c(C(F)(F)F)c2)C1=O 226761631 SQARBBULYWGWHV-XLFHBGCDSA-N 396.365 4.118 0 40 GIAB Cc1nc2ccccn2c1-c1nnc2sc(C34CC5CC(CC(C5)C3)C4)nn12 227143993 MEBRABZJYNECRG-UHFFFAOYSA-N 390.516 4.277 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCN2CCCC[C@H]2CC)c1 260732812 BPZLRJJLVIASQI-GOSISDBHSA-N 391.581 4.113 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(C)n(CCOC)c3C)N21 260778158 RFEGYSZMCYBGIJ-AHRSYUTCSA-N 384.549 4.126 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1C 408673355 RJMNKSFLWUARRN-RRMPHLOHSA-N 388.467 4.257 0 40 GIAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccc(F)cc1 408820087 TVGXFOIELZLLNF-WQRHYEAKSA-N 387.432 4.470 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@H](CC2CC2)C1 516675840 TUKUJWDJLHFJGD-OAHLLOKOSA-N 396.491 4.397 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)cn1 585262692 SSVALAPCEBUXNI-QGZVFWFLSA-N 382.537 4.186 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC[C@@H]1C1CC1 590720274 JQWVBVDJLQDKRA-MRXNPFEDSA-N 382.464 4.150 0 40 GIAB Cc1nc([C@H](C)NC(=O)N2[C@H]3CC[C@H]2c2cnc(C(C)(C)C)nc2C3)cs1 623586135 MXWSEHVFHNZGHX-BNLOLNQZSA-N 385.537 4.071 0 40 GIAB CN1c2ccccc2C(=O)N[C@H]1c1ccc(Br)cc1C(F)(F)F 639403540 AFLKTIYWRTVUDS-CQSZACIVSA-N 385.183 4.346 0 40 GIAB O=C(NCc1ccc(Br)s1)N1CCC([C@H]2CCCCO2)CC1 660280397 PKTPTICXSYOWBX-CQSZACIVSA-N 387.343 4.001 0 40 GIAB C[C@H]1CN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)CC[C@@H](C)O1 660300533 QGMZLEUACLEJDV-MOPGFXCFSA-N 395.547 4.124 0 40 GIAB O=C1C[C@@H]2CCN(CC3CC3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646983 ZYPWMQIBHVTEAR-GJZGRUSLSA-N 382.426 4.165 0 40 GIAB CCCn1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c1C 1615154710 HAVVAQWQPLTYFU-UTKZUKDTSA-N 398.526 4.260 0 40 GIAB CC(C)N(C)c1ccc(NC(=O)N2CC[C@H](N(C)c3ccccc3)C2)cc1F 1658337851 JWEDFLHPHCJROL-IBGZPJMESA-N 384.499 4.413 0 40 GIAB Fc1ccc(CN2Cc3cn(CC4CC4)nc3[C@H](COCC3CC3)C2)cc1F 2055751163 OCPOTUJCJOSHES-IBGZPJMESA-N 387.474 4.097 0 40 GIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3cccc(OC)c3)c2c1 952869 XEKJGJHPWBEBTF-UHFFFAOYSA-N 394.427 4.340 0 40 GIAB O=c1/c(=C/c2ccc(-c3ccccc3)cc2)sc2nnc(-c3ccccc3)n12 2396549 ZICANJOALLRSMH-HKWRFOASSA-N 381.460 4.033 0 40 GIAB CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2625428 MEHWGIJXLBESRD-UHFFFAOYSA-N 394.544 4.460 0 40 GIAB Clc1ccc(OCCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 2642617 FTLUJAVJVSUTLE-UHFFFAOYSA-N 376.821 4.290 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)c1ccc2ccccc2c1 2643113 VLPXYXDGXGHNLW-UHFFFAOYSA-N 375.453 4.404 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1CCOc1ccc(Br)cc1 3285745 XAGHTMXYVXLZNF-UHFFFAOYSA-N 396.590 4.362 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nncn1-c1ccccc1 3309020 BXDXQBIJYPNMLN-UHFFFAOYSA-N 396.516 4.304 0 40 GIAB Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1CCc1ccc(F)cc1 3421666 HFHPYSBFUWETMZ-UHFFFAOYSA-N 384.476 4.095 0 40 GIAB O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(-c2cc3ccccc3oc2=O)c1 4085006 ILQKVDFJKSGVRJ-OAQYLSRUSA-N 399.402 4.016 0 40 GIAB biogenic COc1cccc2cc(C(=O)NC3CCCCC3)/c(=N/Nc3ccccc3)oc12 4672316 MFKQRUGNQFHLMP-RWEWTDSWSA-N 391.471 4.432 0 40 GIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1 4735560 NIISXOPZCDDZDM-HXUWFJFHSA-N 377.444 4.374 0 40 GIAB O=C(CSc1nnc2ccccn12)Nc1ccc(OCc2ccccc2)cc1 5212961 CCWPFCQGLBYMHS-UHFFFAOYSA-N 390.468 4.039 0 40 GIAB CCOCCCNc1nc(SCC)nc2sc3c(c12)CC(C)(C)OC3 5428751 AMRXYEHXHJJVBH-UHFFFAOYSA-N 381.567 4.493 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=S)Nc2cc(C)ccc2C)c1 5894192 WOOXLYQAHJXKRG-UHFFFAOYSA-N 391.562 4.143 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)c1 6623599 NSPSNBNOJHUNRE-UHFFFAOYSA-N 391.909 4.369 0 40 GIAB aggregator O=C(COc1ccc(F)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1 6879184 ZPDGGMXFIUDIMY-UHFFFAOYSA-N 390.842 4.123 0 40 GIAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1cccc2ccccc12 6886903 ZUZJLTSRQSGGTJ-UHFFFAOYSA-N 398.256 4.327 0 40 GIAB COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(F)cc3)=NN2)cc1 6973411 JUVNKRDVSHLAMC-UHFFFAOYSA-N 375.403 4.277 0 40 GIAB Cc1cc(NC(=O)COC(=O)/C=C/c2ccccc2)c(C)cc1Br 7939906 NAEUBHPHPQRWHB-CMDGGOBGSA-N 388.261 4.261 0 40 GIAB CCOC(=O)Nc1ccc2c(CSCc3c(C)noc3C)cc(=O)oc2c1 7975484 WRXSOUNPRRXIFK-UHFFFAOYSA-N 388.445 4.400 0 40 GIAB COc1ccc(CN(C)c2nc(C(F)(F)F)nc3ccccc23)c(OC)c1 7989570 LHQTXFQSBVHHGX-UHFFFAOYSA-N 377.366 4.302 0 40 GIAB Cc1cccc(C)c1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8024291 DKVJYTMQXRHVSL-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O 8195369 YXVRUDHVITUZJY-UHFFFAOYSA-N 381.501 4.154 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC[C@H]2CCCO2)cc1C 8327740 CFWYMRIJZQSYLZ-OAQYLSRUSA-N 389.499 4.124 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 8489634 VTLWUAIUBXTPLN-PBHICJAKSA-N 378.925 4.367 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 8719054 XXGMBDFWYFVXCM-UHFFFAOYSA-N 392.434 4.101 0 40 GIAB O=C(NC[C@H]1CN(c2cccc(Cl)c2)C(=O)O1)c1cccc(C(F)(F)F)c1 9100398 KDOBPHLZBFLYHY-HNNXBMFYSA-N 398.768 4.114 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1N1CCCC1=O 9712410 CNXHKEPEGNBZSM-UHFFFAOYSA-N 386.451 4.498 0 40 GIAB CCCn1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)nc2ccccc21 9885369 TUHNZYMSKSPITB-SFHVURJKSA-N 379.460 4.256 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3F)ccc2C)cc1 10314650 CNEMZUNYOYJAGV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(C)c([C@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)c1 10543953 FZFSMPYJNPHLSD-AWEZNQCLSA-N 382.323 4.247 0 40 GIAB C[C@@H](Sc1nnc(NCCc2ccccc2)s1)C(=O)N1CCCCCC1 10780204 FYFGCTDRFBBBHW-OAHLLOKOSA-N 390.578 4.076 0 40 GIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)Cc1ccc(C(N)=O)cc1 11344615 AWPZIEORZVCFHW-QGZVFWFLSA-N 387.483 4.231 0 40 GIAB C[C@@H](Cc1ccc2c(c1)OCO2)c1nc2cnccn2c1NCc1cccs1 12113901 KEGOXISWXYZMDH-AWEZNQCLSA-N 392.484 4.478 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(-n2cnc3ccccc32)cc1 12556487 VDUDUTMERJGJPT-UHFFFAOYSA-N 396.450 4.405 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)ccc21 12609041 GOSJDBSJSNCUIM-GFCCVEGCSA-N 391.393 4.054 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12805905 RLODBYXRKBOUDU-JKSUJKDBSA-N 385.895 4.018 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)c(C)c1)O[C@@H](C)C2 12877895 FYFGBQAUHBIPCV-ZDUSSCGKSA-N 375.852 4.388 0 40 GIAB O=C(COc1cc(Cl)cc(Cl)c1)Nc1ccccc1N1CCCC1=O 12906854 ILBYQWBZOKXLSW-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB COC(=O)Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1 13000782 RQMTYLSMFSXQPO-AWEZNQCLSA-N 376.456 4.261 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 13011979 KXFRCUYHPGCAHS-UHFFFAOYSA-N 385.895 4.243 0 40 GIAB Cc1cc2nc(C3CCN(Cc4ccc(O)cc4)CC3)cc(C(F)(F)F)n2n1 13226845 ASKPFNYZXQPNSG-UHFFFAOYSA-N 390.409 4.142 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13944498 LMNMTLZHHHRXDH-HNNXBMFYSA-N 386.521 4.050 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2C)cc1 14153390 CJQRALYVUIAVMI-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1)c1ccccc1 14171883 NYIULMJXFZQLOV-UHFFFAOYSA-N 394.924 4.037 0 40 GIAB O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 14396436 PPYGLIWREWSUID-UHFFFAOYSA-N 386.495 4.366 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)NCc2cccc(C(F)(F)F)c2)cc1 14790062 BCNCXRAWDNWWNC-UHFFFAOYSA-N 379.378 4.383 0 40 GIAB O=Cc1ccccc1OCc1nc2ccccc2nc1COc1ccccc1C=O 16449504 QBLSMCHEUFSUHW-UHFFFAOYSA-N 398.418 4.413 0 40 GIAB COc1ccccc1CN(Cc1ccncc1)[C@@H]1COC[C@H]1c1ccc(F)cc1 19569988 CWIXKHUPNRFFRR-XZOQPEGZSA-N 392.474 4.414 0 40 GIAB CCOC1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(C)cc23)CC1 19719130 ZZMJQYZQZYWDGJ-UHFFFAOYSA-N 375.472 4.246 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1c(C)cc(C)cc1Cl 20144375 YEWUUEPLIJXPMV-UHFFFAOYSA-N 398.242 4.335 0 40 GIAB COc1cccc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)c1 22240782 FQLINUOWZIKRRO-JOCHJYFZSA-N 377.484 4.234 0 40 GIAB CC(C)n1nccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 22292276 BUCVPRJDHUIODP-IBGZPJMESA-N 375.428 4.171 0 40 GIAB Cc1ccccc1CN1CCN([C@@H](C)c2nnc(-c3ccc(F)cc3)o2)CC1 22791049 NDIGWTIUSOPJTD-KRWDZBQOSA-N 380.467 4.063 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2ccsc2)CC1 22915462 WOEXEWBJURZGRP-CYBMUJFWSA-N 398.359 4.200 0 40 GIAB CN(C)C(=O)[C@@H]1CCCN1c1ncnc2scc(-c3ccc(Cl)cc3)c12 23198139 RMVQIIHYJONUBK-HNNXBMFYSA-N 386.908 4.069 0 40 GIAB O=C(COc1ccc(F)cc1)NC[C@@H](c1ccccc1Cl)N1CCCCC1 27664507 WMJNQBDLMFQVEE-FQEVSTJZSA-N 390.886 4.201 0 40 GIAB COc1ccc(C)cc1NC(=O)COc1c(C)cc(Br)cc1C 28284382 CHDPINNXTWHBKB-UHFFFAOYSA-N 378.266 4.400 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F 28910733 XTKKWMGFBRQVLX-CYBMUJFWSA-N 391.393 4.271 0 40 GIAB CC(=O)Nc1nc(C(=O)NCCC(c2ccccc2)c2ccccc2)cs1 32815140 HVNBXEQCCOJTPV-UHFFFAOYSA-N 379.485 4.054 0 40 GIAB CCn1c(=O)c(C)nc2cc(C(=O)OCCSc3ccc(C)c(C)c3)ccc21 32933389 KVJUTVMDWABBBY-UHFFFAOYSA-N 396.512 4.291 0 40 GIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccnn2Cc2ccco2)s1 32988111 VUILABCGUMBJOT-UHFFFAOYSA-N 396.447 4.277 0 40 GIAB COc1ccccc1CCCNC(=O)c1ccc(CN2CCC(C)CC2)cc1 44906710 ZCJCJCYUIWUEBK-UHFFFAOYSA-N 380.532 4.290 0 40 GIAB CC(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cc(Cl)ccc3C)c2)cc1 49421890 JAYNVJKYDUQDLZ-UHFFFAOYSA-N 382.851 4.104 0 40 GIAB COc1cccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)n[nH]2)c1 57413812 ZUQFDHGGKWWKEK-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2ccsc2c1=O 57425184 NOFATPMQCPRXGC-UHFFFAOYSA-N 393.921 4.252 0 40 GIAB Cc1cc(=O)oc2cc(NCC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 57650867 WBLZZEZZKVLQNI-UHFFFAOYSA-N 392.333 4.051 0 40 GIAB CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1Cl 61341688 GXOUBSRVIAGSNA-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](C(=O)Nc4nccs4)C3)CCC2)c1 65791816 WQNPWRHAZDQQSI-KRWDZBQOSA-N 397.544 4.059 0 40 GIAB CN(C(=O)c1ccccc1NC(=O)c1cccc2c1OCCO2)C1CCCCC1 67056525 VATKRZGYCRZRIB-UHFFFAOYSA-N 394.471 4.115 0 40 GIAB Nc1cccc(Cl)c1N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 72230250 LLQYUYDKAXWJPP-UHFFFAOYSA-N 384.694 4.191 0 40 GIAB COc1ccc2cc(/C=C3\SC(=O)N=C3Nc3ccc(F)cc3)c(=O)[nH]c2c1 72401002 HPKRLRBQIDCJTD-MFOYZWKCSA-N 395.415 4.394 0 40 GIAB CN(Cc1csc(-c2ccccc2)n1)C(=O)c1cccc([C@@H]2CCNC2)c1 77341597 BMXWSSVOCJCPBM-LJQANCHMSA-N 377.513 4.159 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Nc3c(Cl)ccc4nsnc34)c2O1 78879432 TURADGLWOTVBDM-UHFFFAOYSA-N 389.864 4.076 0 40 GIAB O=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)[C@@H]1C[C@H]1c1ccccc1Cl 95962178 AXJZNQPRYPETOV-UONOGXRCSA-N 381.819 4.201 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@]3(CO2)CN(Cc2ccccc2)c2ccccc23)nc1 96262848 WUAVNSYIZCOIHU-WIOPSUGQSA-N 399.494 4.076 0 40 GIAB Cc1nc(-c2ccc(Cl)s2)sc1C(=O)Nc1ccc(C(N)=O)c(F)c1 102627271 RQSYLPXWFFQXTE-UHFFFAOYSA-N 395.868 4.324 0 40 GIAB O=C(CSCc1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 104723810 JRACVGRSNNHQIA-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB CS(=O)(=O)Nc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1Cl 158885780 YJNNLCJBKYABPW-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(N3CCCC3=O)c2)cc1 219213839 RIVSXQRYXNNOLH-OAQYLSRUSA-N 380.488 4.339 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccccn3)N21 222670606 JKOOCAAOTJKZHR-RYGJVYDSSA-N 375.501 4.247 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223878384 OUJSEFJEIZVMJM-CQSZACIVSA-N 393.314 4.089 0 40 GIAB COc1cc(C)c(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(C)C 223895552 VXYOCWXPONASEU-OAHLLOKOSA-N 389.517 4.022 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 225005002 BTCICVDZXMEXHP-QFIPXVFZSA-N 390.483 4.473 0 40 GIAB O=C(O)[C@@H](Cc1ccc(I)cc1)Sc1ccccc1 225069193 NHKGQWPQFWSMGX-CQSZACIVSA-N 384.238 4.079 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCCCC4)cc3)ccc21 225096245 IBNYWCBBBMOHTL-UHFFFAOYSA-N 395.528 4.321 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccc(Cl)cc1F 225180960 ZOTJTEAONWFZAJ-UHFFFAOYSA-N 394.233 4.384 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225525489 FLADOUAJDUOYGH-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CC(C)Oc1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1 225743902 AXTUXACIFLGUSE-UHFFFAOYSA-N 383.561 4.209 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2cccc(F)c2)no1 225800331 BVXMNXVYFHMZHC-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCCc3ccccc3Cl)ccc2c1 225859281 SQVWBCOWAHNZCU-UHFFFAOYSA-N 389.904 4.413 0 40 GIAB O=C(CCc1cccc(C(F)(F)F)c1F)c1ccc(N2CCOCC2)cc1 228925778 DMZQSBWNONBGJY-UHFFFAOYSA-N 381.369 4.497 0 40 GIAB C[C@@]1(c2cc[nH]n2)CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257227080 FNNQDDZHFVQIIC-HSZRJFAPSA-N 375.472 4.329 0 40 GIAB Cc1nc(-c2ccccc2C(=O)O)cc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 257311093 UHXNEYAOWOBKBC-LJQANCHMSA-N 381.476 4.250 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccc(I)cc2F)c1 408624637 YLYRNGXTADVILZ-UHFFFAOYSA-N 399.203 4.471 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 408625247 WYQXLWDWVBMUGD-FPYGCLRLSA-N 395.267 4.218 0 40 GIAB CC1(C)C[C@@H](NC(=O)Cc2cc3ccccc3nc2O)c2ccc(F)cc2O1 532540045 UCTPJHWQCASZLT-GOSISDBHSA-N 380.419 4.041 0 40 GIAB CC(C)(C)[C@H](NC(=O)c1ccc(C2CCCC2)cc1)c1nc(-c2nc[nH]n2)no1 570133681 NAGXMQYVSCJHIB-MRXNPFEDSA-N 394.479 4.030 0 40 GIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5Cc6cnn(C)c6C5)(C4)C2)C3)cc1C 623230467 FOBJQHDOKAWIDT-WWVRUBFXSA-N 389.543 4.417 0 40 GIAB Cc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)n[nH]1 1501040233 HNJBNMLUBSWPTN-UHFFFAOYSA-N 386.550 4.086 0 40 GIAB CCn1ncc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615160312 YVCNAXOHIQDMLL-QFIPXVFZSA-N 384.499 4.014 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C 1367997 ATHXCCUTFKCETL-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB CCCc1nc2oc3c(NC[C@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2327384 QGGVMIGISLLAKU-CYBMUJFWSA-N 396.491 4.166 0 40 GIAB COC(=O)c1cc(CSc2nnc(NCc3ccccc3)s2)oc1C 2637283 FFQPRRHVEOARCQ-UHFFFAOYSA-N 375.475 4.131 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)CC(=O)Nc1cccc(F)c1 3345683 MUAVBCZKYSKQPU-LLVKDONJSA-N 398.265 4.030 0 40 GIAB Cc1ccccc1Nc1nc(CSc2nnnn2-c2ccccc2)cs1 3354490 HHZMTVRNDIWYMB-UHFFFAOYSA-N 380.502 4.463 0 40 GIAB COc1ccc2c(CC(=O)OCC(=O)Nc3c(C)cc(C)cc3C)coc2c1 3419610 SLPIGEVZLYMXQW-UHFFFAOYSA-N 381.428 4.091 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)Nc2ccccc2)CC1 3439970 DOYJZBVJYBSHSZ-UHFFFAOYSA-N 375.831 4.362 0 40 GIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 4031482 ALEMMLGEOXVXAN-UHFFFAOYSA-N 394.924 4.403 0 40 GIAB CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 4186539 JAMMXUQOAMHJDY-UHFFFAOYSA-N 394.544 4.127 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc2oc(=O)c(-c3ccc(OC)cc3)c(C)c2c1 4340671 XGZCPHVJBTVGSY-AWEZNQCLSA-N 382.412 4.107 0 40 GIAB biogenic CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 4517720 GPRYYKWONXHOHX-UHFFFAOYSA-N 398.918 4.181 0 40 GIAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)cc2)N3)C1 4571279 BPXLAZPFJMWGIC-PSLIRLAXSA-N 377.307 4.490 0 40 GIAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)C)cc3)cc2Cl)CC1 4747593 YXJQXFLKCYUTHF-UHFFFAOYSA-N 399.922 4.384 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1 4899156 XAMAGBJBSKQBOE-WRALFONMSA-N 398.462 4.436 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c(Cl)c1 5401681 RYAQQKOIGPAYEH-UHFFFAOYSA-N 376.913 4.491 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1C 6205568 MGZGOIVERPUHRS-UHFFFAOYSA-N 399.450 4.136 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2ccc(N3CCOCC3)cc2s1 6422966 NPNHNCGDAZMKBQ-FPYGCLRLSA-N 399.903 4.438 0 40 GIAB Cc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 6479482 OTYHCAZJIIOKHP-NTCAYCPXSA-N 398.528 4.212 0 40 GIAB CCc1ccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 6604208 KWMQVUALFJEPCC-UHFFFAOYSA-N 377.473 4.230 0 40 GIAB Cc1nc2ccc(C(=O)OCc3cc(Cl)c4c(c3)OCCO4)cc2nc1C 6848611 GKIOKISSFDKZHH-UHFFFAOYSA-N 384.819 4.028 0 40 GIAB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccccc3C(=O)O)c2C)C1=O 6962307 IIKZJZIEMIQPBH-BOPFTXTBSA-N 382.441 4.015 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(Cl)c(Cl)c1 7063643 RDMKFEZUGOSHJM-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3C)c2)c1 7109189 WFMYPHHBMJPRTP-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Nc1c(C(=O)N2CCCCC2)sc(=S)n1-c1cccc(C(F)(F)F)c1 7499862 CALSQRNCYIZCBQ-UHFFFAOYSA-N 387.452 4.495 0 40 GIAB COc1ccc(CC(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)cc1 7986681 SEPPWRUCONCJFT-UHFFFAOYSA-N 381.472 4.147 0 40 GIAB O=c1c(Cl)c(NC[C@H](c2ccco2)N2CCCCC2)cnn1-c1ccccc1 8063496 AWUHBOPDBUGNHK-GOSISDBHSA-N 398.894 4.118 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21 9137006 BTOODCDYVHBJBR-UHFFFAOYSA-N 390.439 4.125 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](C)c3ccccn3)cc12 9596641 JHEYMWJBCXQUCS-CQSZACIVSA-N 394.475 4.480 0 40 GIAB C[C@@H](CNC(=O)c1ccc(-n2cccn2)cc1)c1nc2ccccc2n1C(F)F 10640077 FOJMMVDUDZAJQX-AWEZNQCLSA-N 395.413 4.151 0 40 GIAB c1csc(-c2nc(NC[C@H]3Cc4ccccc4O3)ncc2-c2cnccn2)c1 12184753 DRGKOOQQFYWCCB-OAHLLOKOSA-N 387.468 4.078 0 40 GIAB Cc1ccccc1C1(O)CCN(Cc2cnn(Cc3ccccc3)c2C)CC1 12188739 RKXSMISIRYTVRI-UHFFFAOYSA-N 375.516 4.032 0 40 GIAB CN(C(=O)c1cccc(NC(=O)c2cnc(C(C)(C)C)nc2)c1)C1CCCCC1 12196428 VDAMQJSPZKRAMU-UHFFFAOYSA-N 394.519 4.431 0 40 GIAB O=S(=O)(Nc1ccccc1OC(F)(F)F)c1ccccc1Br 12526399 PAGPUAMYPBIYEU-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)N(C)C 12756589 SBRCEWDIOQORQI-HSZRJFAPSA-N 388.511 4.324 0 40 GIAB O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1COc2ccc(Cl)cc2C1 12795835 MKQDUHIQJUWEQO-CYBMUJFWSA-N 385.769 4.106 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(F)cc3Br)sc2c1 12927524 BOUNZQIXEJUXLT-UHFFFAOYSA-N 381.226 4.459 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc2c(c1)OCO2)C1CCCC1 12995390 XZHNZVJGROEYRH-UHFFFAOYSA-N 380.488 4.415 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC[C@H]1CCCO1 13138913 QJKZVKPPNGGILJ-GOSISDBHSA-N 393.512 4.131 0 40 GIAB NC(=O)c1cc2ccccc2nc1[C@H]1CCCN(C(=O)CCC2CCCC2)C1 13267534 GQKFTCVLSCUBHR-SFHVURJKSA-N 379.504 4.010 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1ccccc1 13631877 QLKCLOQYDAYSEY-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1cccc(F)c1 13777100 WBMRCZDDGIOYSR-UNWVZKJWSA-N 383.463 4.343 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1nc(Cl)ccc1Cl 14125994 NMWFSNSUKCIZJK-UHFFFAOYSA-N 386.666 4.131 0 40 GIAB O=C(OCc1cccc(Cl)c1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 16398853 VSMFLQLXCXUOQP-RTBURBONSA-N 397.858 4.377 0 40 GIAB COC(=O)c1s/c(=N\C(=O)c2sc3cc(C)ccc3c2Cl)[nH]c1C 17138113 SHLPMCSBJHDKKY-UHFFFAOYSA-N 380.878 4.089 0 40 GIAB Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)c(C)s1 17967085 UVRCHOMDMLBIDZ-UHFFFAOYSA-N 392.908 4.078 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 18173020 BMXJYFKAABUFQB-UHFFFAOYSA-N 380.275 4.164 0 40 GIAB Cc1[nH]c2ccc(C(=O)OCC(=O)N(C)Cc3cccc(Cl)c3)cc2c1C 19054370 CQLAEKAZBXTONE-UHFFFAOYSA-N 384.863 4.254 0 40 GIAB COc1cccc(-c2cc(C(=O)N[C@H](c3ccc(C)cc3)c3cccnc3)[nH]n2)c1 19136743 SIWCBPNUMYGKCI-HSZRJFAPSA-N 398.466 4.308 0 40 GIAB CCCC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(OC)cc1)CN2Cc1ccccc1 19501531 FOBBKOIXTPXWCW-HJOGWXRNSA-N 392.543 4.312 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3cccc(OC)c3)no2)cc1 19661053 FKIRUXIMDKCYQO-HXUWFJFHSA-N 378.428 4.336 0 40 GIAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc21 19796477 MBQGXNOIYCTGOM-UHFFFAOYSA-N 385.489 4.074 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Br)cc2)cc1C 20029920 LQUGNHAKOAPYRL-ZDUSSCGKSA-N 398.322 4.196 0 40 GIAB Cc1[nH]c2ccc(Br)cc2c1CC(=O)Nc1ccc2c(c1)OCO2 31549818 ZGCODFBMIVLOMJ-UHFFFAOYSA-N 387.233 4.149 0 40 GIAB CCN(CC)C(=O)COc1ccc(NC(=O)CCc2ccccc2)cc1Cl 31955848 TVVYZWUMQAMOGU-UHFFFAOYSA-N 388.895 4.159 0 40 GIAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccc(C(C)C)cc2)nn1 32105831 BLUZZIFWMLIIOR-MRXNPFEDSA-N 377.448 4.226 0 40 GIAB O=c1c2c(n(Cc3ccc(Cl)c(Cl)c3)c(=O)n1C1CCCCC1)CCC2 32603892 QYNIQGXOOQQUTJ-UHFFFAOYSA-N 393.314 4.359 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 32759567 IYJCNVHQLRQWIJ-LEXWJZDZSA-N 380.532 4.012 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)c(OC)c1 32836805 AURXDCFNFSAYFX-IBGZPJMESA-N 378.428 4.336 0 40 GIAB COC(=O)c1ccc(CNC(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)cc1 32935976 RKRUGAHHRAVMQG-FQEVSTJZSA-N 384.451 4.343 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nc3ccccc3s2)C1 32983620 UFVFRLNNSMMTRD-MRXNPFEDSA-N 394.496 4.016 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Oc1ccc(-c2nnco2)cc1 32996063 PNUOBEMGJATNQI-UHFFFAOYSA-N 380.791 4.103 0 40 GIAB Cc1cccc(-c2nc(-c3ccccc3OCC(=O)NCc3ccccc3)no2)c1 33325139 LZLVHXRLACXYKB-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(O)c(Cl)c1)CC(O)=N2 36358555 AZAMGWBNGDGKSE-SNVBAGLBSA-N 390.230 4.107 0 40 GIAB Cc1ccc(-c2noc(CSCCC(=O)N3CCc4ccccc43)n2)cc1 36391477 BDOFKHZWKMECHV-UHFFFAOYSA-N 379.485 4.258 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3ccccc3F)CCCC2)c1 36632548 GYASHXDRBHYDSG-UHFFFAOYSA-N 390.476 4.272 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc3ccccc3s2)cc1F 40123089 QNIVQRJDJMRSQE-UHFFFAOYSA-N 388.489 4.089 0 40 GIAB O=C(NC1CCC(c2ccccc2)CC1)c1nc(N2CCCC2)ncc1Cl 40141886 PDRTWTGQNYXNAV-UHFFFAOYSA-N 384.911 4.186 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cccc(OC)c2)CC(O)=N3)cc1 40309701 LVNAYVGNNFZPLS-KRWDZBQOSA-N 392.411 4.316 0 40 GIAB biogenic Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCC(F)(F)F)[C@@H]2c2cccs2)cc1 44197090 YESUDAZHYALQSA-RHSMWYFYSA-N 396.434 4.219 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 44842912 BNRDWTVRYOXMIW-KBPBESRZSA-N 375.490 4.070 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2c(sc3ccccc32)c1=O 45942806 TVKYYZLOZMGHKX-UHFFFAOYSA-N 383.860 4.212 0 40 GIAB Cc1c([C@H](C)NC(=O)COc2cccc(NC(=O)C3CC3)c2)oc2ccccc12 46651308 DYMAHZUKFWHIFL-HNNXBMFYSA-N 392.455 4.346 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 47797056 LQDTXNFXLRIVTD-UHFFFAOYSA-N 383.398 4.110 0 40 GIAB Cc1ccccc1CN(Cc1cccnc1)C(=O)CCCc1nc(C(C)C)no1 48313552 VGSRWTDAFDJHMM-UHFFFAOYSA-N 392.503 4.448 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)n[nH]2)cc1 51315470 QYGLYQJEIGGTCU-UHFFFAOYSA-N 386.249 4.490 0 40 GIAB CSc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)cc1 51317793 LBDQCQPERAPSAH-UHFFFAOYSA-N 386.908 4.189 0 40 GIAB FC(F)CN1CCC(NCc2ccc(-c3nc4ccccc4s3)o2)CC1 57978237 GKFQRBOWBWINPW-UHFFFAOYSA-N 377.460 4.375 0 40 GIAB Cc1cccc2c(=O)n(CC(=O)N(C)c3ccc(Oc4ccccc4)cc3)cnc12 58009347 PPFXXRKRQKRHQL-UHFFFAOYSA-N 399.450 4.160 0 40 GIAB C[C@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O 60374811 CYWWRAHNRFSURE-OAHLLOKOSA-N 388.798 4.388 0 40 GIAB O=C(NC1CCCCCCC1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 61719421 CNVFGSXRCVHFMQ-UHFFFAOYSA-N 395.547 4.432 0 40 GIAB CCC(CC)(NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1)C(F)(F)F 72306383 SEGGGLKUCIJIKT-UHFFFAOYSA-N 386.395 4.390 0 40 GIAB O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1csc(-c2cccs2)n1 95464779 ASXJQULWKAKWBC-GFCCVEGCSA-N 382.869 4.128 0 40 GIAB O=C(Nc1ncccc1OCc1ccncc1)c1cc(-c2ccccc2F)on1 95947015 FANROSZTMYULBE-UHFFFAOYSA-N 390.374 4.102 0 40 GIAB CC(C)(C)c1ccc(NC(=O)N2CC[C@H](S(=O)(=O)c3ccccc3)C2)cc1 96025417 CMBNSNPZOFGRLH-IBGZPJMESA-N 386.517 4.064 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21)NCC1CC1 96052677 BOBIZXXEUTYWIB-HXUWFJFHSA-N 389.543 4.019 0 40 GIAB CCc1ccc(NC(=O)N2CC[C@@]3(C[C@H]3C(=O)Nc3cccc(F)c3)C2)cc1 96227285 PHKHEVZUJWLCIN-SIKLNZKXSA-N 381.451 4.271 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@@]3(CO2)CN(Cc2ccccc2)c2ccccc23)nc1 96262851 WUAVNSYIZCOIHU-RDGATRHJSA-N 399.494 4.076 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)Nc1cccc(Cl)c1 98211267 OTWUAAXFYRMJDJ-UHFFFAOYSA-N 378.819 4.497 0 40 GIAB C[C@]12CC[C@@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 118932186 OVUOVMIMOCJILI-LRVKYJEZSA-N 384.516 4.162 0 40 GIAB O=S(=O)(Nc1ccc(F)cc1C(F)(F)F)c1cccc(Br)c1 199769759 KEGNMANJVJQUQD-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCCN1CCCc2ccccc21 219323222 CKTRMJKTFXTYFF-HXUWFJFHSA-N 386.923 4.457 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2SC)cc1 223438309 LCGSOXFPJPOGFW-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CC 223544550 WOXSMWGBUCNZRF-QFIPXVFZSA-N 382.504 4.091 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225525455 FLADOUAJDUOYGH-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB O=C(Nc1ccccc1OC(F)(F)F)c1ccnc(O[C@H]2CCSC2)c1 225723225 KTTDBHSBIKDBLB-LBPRGKRZSA-N 384.379 4.117 0 40 GIAB COc1ccc([C@H](C)NC(=O)CCc2nc(-c3cccc(Cl)c3)no2)cc1 225809977 DKDQBNRMFVDVQA-ZDUSSCGKSA-N 385.851 4.209 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)c1 257203623 AQXCCOOWTKDWIR-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB Cc1nc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)no1 257302661 SDTMELTWXVEEDZ-HXUWFJFHSA-N 377.444 4.470 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 260838989 GILTVILCWANLOK-PMUQWRBBSA-N 380.513 4.132 0 40 GIAB Fc1ccccc1CN1CCC[C@H](c2nc3ccc(-c4ccncc4)cn3n2)C1 306144195 YYULCQLXAPOMMB-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB CSc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1 408544078 GYDXLLWRSQSZNG-UHFFFAOYSA-N 387.979 4.274 0 40 GIAB O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccc(Cl)cc1 408932893 FOCQDKCLZZFYBK-DHDCSXOGSA-N 380.753 4.452 0 40 GIAB O=C1Nc2ccccc2/C1=C1/SC(=O)N(Cc2cccc3ccccc23)C1=O 409193861 GGDQJWOPRFGPSK-HNENSFHCSA-N 386.432 4.399 0 40 GIAB CC1(C)CCN(C(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)CC[S@]1=O 565761166 VCZLIXAGUVGDEU-RUZDIDTESA-N 397.953 4.228 0 40 GIAB CCn1nncc1CNC(=O)Nc1c(F)cccc1Oc1cc(C)cc(C)c1 626598123 MFYQCBQVKLKRDT-UHFFFAOYSA-N 383.427 4.168 0 40 GIAB COc1cc(C)ccc1Oc1ccc(N2C(=O)N[C@](C)(CCF)C2=O)cc1F 656570902 JWSJVBXYHCSIKS-HXUWFJFHSA-N 390.386 4.110 0 40 GIAB CO[C@@H]1CCCN(C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)CC1 679956659 BXTMSBWMHDNSSG-GOSISDBHSA-N 399.466 4.040 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ccn(C(F)F)n2)CN1c1cccc(F)c1 1615157391 NGSLTYHESUMYQJ-FQEVSTJZSA-N 392.425 4.081 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)c3ccc(OC(F)(F)F)cc3)s2)cn1 1889274682 AUZSJZWHBNGBPV-UHFFFAOYSA-N 395.406 4.020 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1 671850 MZUBHTDHBVKIAK-WDEREUQCSA-N 392.908 4.031 0 40 GIAB O=S(=O)(c1cccc2cccnc12)N(Cc1ccccc1)Cc1ccco1 741548 HVMMTMHBPANNSK-UHFFFAOYSA-N 378.453 4.219 0 40 GIAB O=C(NCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccc(Cl)cc1 822211 SOGZAIYMLJBUFP-UYRXBGFRSA-N 380.831 4.020 0 40 GIAB COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2cccc(C)c2C)c1C 871487 IVGLJSYBOCDUPD-UHFFFAOYSA-N 386.473 4.061 0 40 GIAB COc1ccc(C(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)cc1 928410 OBBPHZVAEKYMBR-UHFFFAOYSA-N 393.468 4.183 0 40 GIAB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 938908 JXXRQFFAUNVBGK-LJQANCHMSA-N 394.862 4.006 0 40 GIAB CCO[C@@]1(C(=O)O)C[C@@H](c2ccc(Cl)cc2)Nc2c(OC)ccc(OC)c21 1726147 CCIFMRDUNMNBKE-XOBRGWDASA-N 391.851 4.231 0 40 GIAB O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(-c2ccccc2)cc1 1749296 LUQWXHBAXWQMJQ-UHFFFAOYSA-N 385.467 4.381 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)cc1 2270927 ZKITZJVJAOOECX-QNGOZBTKSA-N 390.414 4.244 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)cc1 2658012 OWQRCZYORXBZKD-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB CCOC(=O)Nc1ccc2c(CN3c4ccccc4C[C@@H]3C)cc(=O)oc2c1 3393498 ASMLNCYGKUIMJR-AWEZNQCLSA-N 378.428 4.313 0 40 GIAB C[C@H](Sc1ncnc2sc3c(c12)CCC3)C(=O)Nc1ccc(Cl)cn1 3436621 CBZQHQLWZFCONV-VIFPVBQESA-N 390.921 4.348 0 40 GIAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc2c(c1)OCO2 3452034 KGEKKHNDYAQHCQ-UHFFFAOYSA-N 398.640 4.157 0 40 GIAB Cc1cccc(OCCCN2C(=O)C(=O)c3cc(Br)cc(C)c32)c1 4539481 LJZOEHIYODXGPW-UHFFFAOYSA-N 388.261 4.064 0 40 GIAB CCOc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N23)cc1 4738632 PSIDRCKUCYIPND-WMZOPIPTSA-N 388.876 4.322 0 40 GIAB CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C)cc1OCC 5427361 UZPATRKGNIXMOE-OAHLLOKOSA-N 399.487 4.261 0 40 GIAB CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1 5444987 NLVUPYACJKOQCK-UHFFFAOYSA-N 388.456 4.411 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5604875 ROZGAGVOKVAEEG-MRXNPFEDSA-N 392.242 4.292 0 40 GIAB in-vitro Cc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c(C)n1-c1ccccc1 5894318 AOTQWKDJSWXQQD-UDWIEESQSA-N 399.450 4.046 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC)cc1 6752924 AYPKLOZOKBUCHZ-NRFANRHFSA-N 377.444 4.136 0 40 GIAB COc1ccc(-c2noc(-c3cc4cc(Cl)ccc4oc3=O)n2)cc1OC 6868040 SZYWULKQRFDBBV-UHFFFAOYSA-N 384.775 4.181 0 40 GIAB O=C(CN1CCc2sccc2[C@H]1C1CC1)Nc1ccc(N2CCCC2)cc1 7255658 JKMNNQWGRHWXCJ-JOCHJYFZSA-N 381.545 4.296 0 40 GIAB CCCn1nnnc1NCc1cc(Cl)ccc1OCc1ccc(F)cc1 7263350 DOKQNLMZTPFYGH-UHFFFAOYSA-N 375.835 4.067 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC 7360666 OCURFGGZHXODHH-UHFFFAOYSA-N 389.395 4.304 0 40 GIAB O=C(c1cccs1)N(CCCn1ccnc1)c1nc2ccc(F)cc2s1 7424645 FDJOVXWOQCYLAI-UHFFFAOYSA-N 386.477 4.431 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 7780584 GJUVEYSTDIDBGR-ZDUSSCGKSA-N 379.909 4.433 0 40 GIAB Cc1cccc(C)c1OCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 7783612 NEETXODYNOBNNT-JOCHJYFZSA-N 383.488 4.357 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H]2CCCC[C@H]21 8312344 VTDDGLPIRAGEKB-LAUBAEHRSA-N 387.483 4.181 0 40 GIAB Cc1ccsc1CN(C[C@@H]1CCCO1)C(=O)COc1ccc(Cl)cc1 8869391 VHBIWCFJCWMYEQ-KRWDZBQOSA-N 379.909 4.297 0 40 GIAB Cc1csc2nc(CN(Cc3c(F)cccc3Cl)C3CC3)cc(=O)n12 8878760 CYKXTCCYZFURNI-UHFFFAOYSA-N 377.872 4.022 0 40 GIAB COc1ccccc1C(=O)NCCSCc1ccc(Br)s1 9049155 RXZDXBVUDAMRQD-UHFFFAOYSA-N 386.336 4.182 0 40 GIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc[nH]4)n3C)cc2C1 9583766 HORCKBUUGGCEAP-GFCCVEGCSA-N 386.546 4.362 0 40 GIAB CN1C(=O)c2ccc(NC(=O)CCCSc3ccc(Cl)cc3)cc2C1=O 9910555 JIWUPUYCFHHVGX-UHFFFAOYSA-N 388.876 4.077 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NC[C@H](c4ccco4)N4CCCC4)cc3c2C1 10090452 XQCOAPGXOOWRDG-OPAMFIHVSA-N 391.515 4.453 0 40 GIAB CN(C(=O)CSc1nnc(NCc2ccc(F)cc2)s1)C1CCCCC1 10344873 YUJKJKRRNLPIQB-UHFFFAOYSA-N 394.541 4.173 0 40 GIAB O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1cc(Cl)ccc1Cl 10941550 RABMBRINZMSPJU-UHFFFAOYSA-N 378.259 4.393 0 40 GIAB CC(=O)N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1cccs1 11463443 RHUXYYRSEMRFTA-IBGZPJMESA-N 378.497 4.221 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1 12062507 BYBSHTDPFKPFAM-LBPRGKRZSA-N 387.823 4.195 0 40 GIAB Cc1ccc2c(c1)c(C)c(C(=O)N1CCC[C@@](O)(c3ccc(F)cc3)CC1)n2C 12144223 OWDIAZKZBWSBNT-DEOSSOPVSA-N 394.490 4.448 0 40 GIAB CCc1onc(C)c1-c1nc(NCc2ccc(C)cc2)ncc1-c1cnccn1 12155949 MDJPBHRUYGERHW-UHFFFAOYSA-N 386.459 4.380 0 40 GIAB CC(C)(C)C(=O)Nc1sc(SCC(=O)NC2CC2)nc1-c1ccccc1 12442980 CHNUMIZKMBAUML-UHFFFAOYSA-N 389.546 4.165 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H](C)Nc2ccc(N3CCCCC3)cc2)c1 12550113 JKRRAEXVGIKOGK-MRXNPFEDSA-N 383.492 4.133 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N(Cc1cccnc1)Cc1ccco1 12606661 SFPAUHUOHXYYEW-UHFFFAOYSA-N 378.453 4.219 0 40 GIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1ccc(F)cc1 12610390 MSHJLAHAVYFTOM-OAHLLOKOSA-N 384.480 4.096 0 40 GIAB COc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12628353 VZNPAEKYTRFGAC-OAQYLSRUSA-N 385.467 4.296 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)N(C)CC(=O)Nc1cccc2ccccc12 12775633 PATYBQWXNGEBLH-QGZVFWFLSA-N 375.472 4.489 0 40 GIAB CN(CCC(=O)Nc1ccc(Cl)cc1F)CC(=O)Nc1ccccc1Cl 12901177 AGMVXLBEZDSJSL-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12921405 HHUABFTWUOWYGE-SFHVURJKSA-N 396.443 4.004 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12978060 ZXRLAUQGQRJSLX-GXYHREHHSA-N 396.531 4.150 0 40 GIAB C[C@@H]1C[C@@H](Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)C(=O)O1 12978982 XOQIKDMHXSZCDX-RDTXWAMCSA-N 384.501 4.083 0 40 GIAB Cc1cc2nc([C@H]3CCCN(C(=O)CC4CCCC4)C3)cc(C(F)(F)F)n2n1 13226815 IZUPIQUFYVUXLW-HNNXBMFYSA-N 394.441 4.343 0 40 GIAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccccc1)S(C)(=O)=O 13711054 AHNFAHMEURETFD-FQEVSTJZSA-N 382.485 4.023 0 40 GIAB C[C@H]1CC2(CCCCC2)N2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3cccc1c32 14162455 FZDQDTFUJITGAT-OWJWWREXSA-N 387.483 4.252 0 40 GIAB C[C@@H]1CC2(CCCCC2)N2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3cccc1c32 14162458 FZDQDTFUJITGAT-OYLFLEFRSA-N 387.483 4.252 0 40 GIAB CCc1nnc(NC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)s1 15316923 GOXSJBYNTRSIPV-UHFFFAOYSA-N 397.287 4.281 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F)c1ccccc1 16097109 XGJKDFKOYOUVIR-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB COc1cccc(-c2nc(COC(=O)Cc3cccs3)cs2)c1OC 16743311 OBKBXBFTKHHVRZ-UHFFFAOYSA-N 375.471 4.175 0 40 GIAB CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@@H]1C 17714275 LQVRAHWBXSRTEY-LDDOYCOJSA-N 387.549 4.010 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)Cn2cnc3c(C)cccc3c2=O)cc1 18230770 MPOQVEGSNXZTHP-UHFFFAOYSA-N 399.450 4.444 0 40 GIAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc(F)cc1 19299078 QDLFBMIVCRQTLL-MRXNPFEDSA-N 398.507 4.155 0 40 GIAB COc1ccc2oc(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)c(C)c2c1 19565587 QWBOKYSOWLEZBH-UHFFFAOYSA-N 390.443 4.041 0 40 GIAB Cc1noc(C)c1C(=O)NC1CCN(C[C@H](c2ccccc2)C2CCCC2)CC1 19580238 ROIWKDGSGGIVRK-JOCHJYFZSA-N 395.547 4.460 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(Cc1ccccc1F)C3 20480007 INKARXZNQNLDOQ-UHFFFAOYSA-N 385.822 4.426 0 40 GIAB CCc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C)cc4)cc3n2)cc1 20610191 OMMCCHXQMHZWED-UHFFFAOYSA-N 386.455 4.309 0 40 GIAB CSc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)c1 20728750 XJYGXFUWIJSNDH-QGZVFWFLSA-N 378.457 4.444 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1Cl 21786149 VQNBMQDKGMJLAI-UHFFFAOYSA-N 386.791 4.027 0 40 GIAB CCCOc1ccc(OCC(=O)Nc2cc3c(cc2OCC)C[C@H](C)O3)cc1 22134526 GUECSFCEUDCYSM-HNNXBMFYSA-N 385.460 4.215 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@H](C)n2cc(C)nc2C)sc2c1CC[C@@H](C)C2 24762331 FSXMNEHSJGMBFW-YPMHNXCESA-N 389.521 4.063 0 40 GIAB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 27631138 XJJBIDDTIZKCAO-JRJNJITBSA-N 382.500 4.370 0 40 GIAB biogenic,in-vitro Cc1cccc(CSc2nnc(Nc3ccccc3)c(=O)n2-n2cccc2)c1 28536496 QVFHGNRWQHVPIY-UHFFFAOYSA-N 389.484 4.096 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28536883 HUDHGYVIOXTROQ-UHFFFAOYSA-N 390.871 4.487 0 40 GIAB O=S(=O)(Nc1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccccc1 32611458 DOEMMSRJDPAAPI-UHFFFAOYSA-N 395.415 4.344 0 40 GIAB Cc1cc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cnn(C(C)C)c3n2)c(C)o1 32876643 WTAAAMDNLMQZLN-GJZGRUSLSA-N 396.491 4.138 0 40 GIAB CCCn1cc(-c2nc(-c3cc(OC)cc(OC)c3)no2)c(=O)c2ccccc21 38487793 LHHFLBPALDONQE-UHFFFAOYSA-N 391.427 4.146 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](C)N[C@H](C)c1ccc(Br)cc1 40002598 SMRRDNWVGJSIGV-KGLIPLIRSA-N 391.309 4.444 0 40 GIAB C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 40088887 UKSHUWCVCUJTDR-MLGOLLRUSA-N 378.457 4.052 0 40 GIAB CCOc1cccc2c1OCC(C(=O)N[C@H](c1ccccc1)c1ccccn1)=C2 40130540 VBYZTJGDEFNOKO-JOCHJYFZSA-N 386.451 4.162 0 40 GIAB O=C1CCCN1c1ccc(Cl)c(NC(=O)C2(c3ccccc3)CCOCC2)c1 41930682 BTJIKTBTXZEDOJ-UHFFFAOYSA-N 398.890 4.154 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc2c(c1)CCC(=O)N2 45980356 OUCBJTKOTWPRFH-CYBMUJFWSA-N 378.403 4.461 0 40 GIAB CCN1C[C@H](CN(C)C(=O)c2cc3c(C)cc(C)cc3[nH]2)Oc2ccccc21 48340136 YDYYVLGGUHYWIO-KRWDZBQOSA-N 377.488 4.144 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)c1 55315706 BVXBRSLSJRAWNQ-UHFFFAOYSA-N 393.483 4.093 0 40 GIAB O=C1NCCN1c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 55597737 YQZBRRCRXSGETD-UHFFFAOYSA-N 399.516 4.065 0 40 GIAB Cc1nc2cc(F)cc(C(=O)NCCCCOc3ccc(F)cc3)c2nc1C 58062032 CAXMTYKEGQRRRS-UHFFFAOYSA-N 385.414 4.114 0 40 GIAB O=C(Cc1csc(-c2cccnc2)n1)N(C1CC1)[C@H]1CCc2ccccc21 58305383 KIJWBHMFTYEFTM-FQEVSTJZSA-N 375.497 4.426 0 40 GIAB O=C(Cn1ccc(=O)c2ccccc21)NCc1ccc(-c2ccc(Cl)cc2)o1 58426775 PHKPUEPQMJREJF-UHFFFAOYSA-N 392.842 4.231 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(S)nnc1-c1cccs1)c1cccc(Cl)c1 65621485 ISDHBKORNFDDJM-QWRGUYRKSA-N 392.937 4.387 0 40 GIAB CCc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1 67245995 JYKLEDFHEUJKIZ-UHFFFAOYSA-N 389.480 4.326 0 40 GIAB O=C(NCc1cccc(CN2CCCC2)c1)N[C@@H]1CCSc2ccccc21 69927649 RTTLUZPHYFZWFH-HXUWFJFHSA-N 381.545 4.319 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)[C@H]3CC(c4cccc(F)c4)=NO3)ccc2o1 71998367 BDGSTMGFOYFVJJ-GOSISDBHSA-N 381.407 4.396 0 40 GIAB COc1ccc(-c2cccc(CN3CCC(O)(c4cccnc4F)CC3)c2)cc1 72340004 OKFRFZPEOUYGAE-UHFFFAOYSA-N 392.474 4.380 0 40 GIAB O=C(c1cnccn1)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349223 APGPUBXPFPDOOL-QGZVFWFLSA-N 392.890 4.136 0 40 GIAB Cc1n[nH]c(C)c1Cc1cc(O)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 72391367 YQECLPSCZKYZDN-UHFFFAOYSA-N 387.365 4.051 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nnn(-c2ccc(Cl)cc2)n1 77100350 FXHOMTAXILXRBX-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB O=C(Nc1cccc(COC[C@H]2CCCCO2)c1)c1c(O)cc(F)cc1F 84374456 FCEOEHRZGSVMSE-MRXNPFEDSA-N 377.387 4.008 0 40 GIAB Cc1nc2ccc(NC(=O)NCC3(c4ccccc4C)CCOCC3)cc2o1 89689217 LJPKBLPYTOZHGI-UHFFFAOYSA-N 379.460 4.315 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc4[nH]ccc34)c(Cl)cc12 95473663 DYUVTJIYMZOQGU-UHFFFAOYSA-N 382.803 4.254 0 40 GIAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NC2CCCCCC2)CC1 101699725 GNBITVVZBJNDFX-HDICACEKSA-N 381.520 4.042 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1 123278077 WAPONCJWJZUKKE-XKKVEJNCSA-N 376.537 4.137 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219327916 KHHGJNMYTPGXJN-RBUKOAKNSA-N 387.451 4.410 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 222502185 CAAQWOADXXTCTH-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB Cc1cccc(CSCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 222737809 DGLKVSNGJNDDTN-UHFFFAOYSA-N 394.496 4.390 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Br)s1 222859313 KKQYJAAQSKFJKI-UONOGXRCSA-N 382.352 4.288 0 40 GIAB Cc1ccc(C(=O)NCC2=CCCCC2)cc1NS(=O)(=O)c1ccccc1 224082671 ODEMPVRBSIPODD-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 224366436 WQYFQQDTLOUGPR-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)ccc1Cl 224460196 IRLFUUNVIIYUBU-ZDUSSCGKSA-N 387.863 4.411 0 40 GIAB CCCCc1ccc(NC(=S)N2CCN(C3CCSCC3)CC2)cc1 225216266 BGNQNWOCAMPGJF-UHFFFAOYSA-N 377.623 4.239 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=S)Nc3ccc(F)cc3)n2)cc1 225461396 VIEBPBFFRSDGIO-UHFFFAOYSA-N 386.452 4.103 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(OC)c(Cl)c1 225498011 RLEROYUERKOEEC-MRXNPFEDSA-N 375.852 4.389 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCSCc2cccc(C)c2)c1 225604299 LNSHXQQQDLPPAG-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225730892 OMQCSKDHNDBDHX-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)COc3cccc4c3CCCC4)s2)cc1 225796238 DQESBQGMUSZCTO-UHFFFAOYSA-N 379.485 4.410 0 40 GIAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)NCc1ccncc1 225831160 HFIVVAZHGCHVPI-UHFFFAOYSA-N 384.439 4.048 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(OCC)C2CC2)ccc1O[C@H](C)CC 225836117 PUBQDOZUQUARQV-SPLOXXLWSA-N 377.481 4.184 0 40 GIAB Cc1cc(C(=O)N[C@H]2C(C)(C)[C@@H]3C[C@@H]4[C@@H](c5ccccc5)OCC[C@@]42C3)on1 257275828 NRCGZYXGPHEZEA-ZIVVNCDHSA-N 380.488 4.295 0 40 GIAB Cc1c(NC(=O)COc2ccc(C3SCCS3)cc2)cccc1C(=O)O 408567584 FSVCNTRODCTCIT-UHFFFAOYSA-N 389.498 4.189 0 40 GIAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cccc(C)c1 409239731 PZMCSBZOCAJWTA-UHFFFAOYSA-N 398.528 4.183 0 40 GIAB Cc1ccc2c(c1)CC[C@H](c1nc(-c3ccccc3OCCN(C)C)no1)O2 585084178 DOSDBSMUZRUYHE-HXUWFJFHSA-N 379.460 4.052 0 40 GIAB COCc1cccc(-c2n[nH]c3c2CCN(C(=O)C2(C)CCCCC2)CC3)c1 585110450 XTFVCFRUZWKTTM-UHFFFAOYSA-N 381.520 4.121 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)s1)c1ccccc1Br 1775968731 TUZGNXYJLWFJIS-ZDUSSCGKSA-N 392.274 4.234 0 40 GIAB O=C(CSc1nnc(-c2ccccc2O)o1)Nc1cc(Cl)cc(Cl)c1 849767 LLLXGHNQACQQJP-UHFFFAOYSA-N 396.255 4.480 0 40 GIAB CCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 884655 USDSQVVIYPFNBS-UHFFFAOYSA-N 385.558 4.103 0 40 GIAB CCc1nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c2c2c1CCCC2 2247443 HXWFLPPYEXDKFW-UHFFFAOYSA-N 395.484 4.301 0 40 GIAB Clc1cccc(OCCSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 2652035 AYBWLEUUCACKCC-UHFFFAOYSA-N 376.821 4.290 0 40 GIAB Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CCc1ccccc1)CC(=O)N2 2724120 YLSJDXZHYPYEIC-VWLOTQADSA-N 384.479 4.498 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)N3CCCc4ccccc43)c(C)c2c1 3286762 MBTJWBRFNMBYHH-UHFFFAOYSA-N 393.439 4.276 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1 3481061 BEGREKMMQUFYJX-UHFFFAOYSA-N 380.469 4.154 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3ccccc3c2)c1 3549167 QSNQHJKMOHAFQV-UHFFFAOYSA-N 382.485 4.123 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(Br)c1 3581287 KJXOAVNSLFDSGG-UHFFFAOYSA-N 384.295 4.129 0 40 GIAB COc1ccc2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)[nH]c2c1 4274589 KPAXZIZXUAQMCG-UHFFFAOYSA-N 396.472 4.250 0 40 GIAB COc1ccc(C(=O)NCCSc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1 4315768 VMFWNTWFQKFXGQ-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1 4544014 AFFKDVLFHZXGPH-UHFFFAOYSA-N 377.799 4.014 0 40 GIAB COc1cccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 4856805 QVUPVVNKXXIZMP-IHWFROFDSA-N 399.535 4.316 0 40 GIAB CCCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 4860963 XGXSHGZRFIDXJU-INIZCTEOSA-N 395.532 4.486 0 40 GIAB CN(C)CCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 5508969 KIWQUPWEVKGZBZ-UHFFFAOYSA-N 395.528 4.169 0 40 GIAB O=c1oc2ccccc2cc1-c1ccc(NS(=O)(=O)c2ccccc2)cc1 5557848 AYNGZQBUNXAZGK-UHFFFAOYSA-N 377.421 4.261 0 40 GIAB Cc1cnc(C(=O)OCC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)cn1 5636987 YQBUKMSRVWUMOK-UHFFFAOYSA-N 381.476 4.134 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)CSc1cccc(C(F)(F)F)c1)OCO2 6404898 AGCMFTMSNXSFRG-UHFFFAOYSA-N 397.374 4.368 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccnc4Cl)c3)nn12 6605244 WYHORQQBNHZBDQ-UHFFFAOYSA-N 398.879 4.024 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)c1 7495615 QMAGLOXFTLBCKW-SFHVURJKSA-N 386.923 4.381 0 40 GIAB COc1ccc(C)cc1CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 7823635 CXNXYUNMGMKFDC-LJQANCHMSA-N 393.270 4.278 0 40 GIAB CCCc1cc(=O)oc2cc(OCc3nc(-c4ccccc4OC)no3)ccc12 8222099 BEOTVSBMYIUAAQ-UHFFFAOYSA-N 392.411 4.383 0 40 GIAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCCc2ccccc21 8261897 XTPLYGHUNYEKLD-GOSISDBHSA-N 391.540 4.455 0 40 GIAB CC1CCN(C(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)CC1 8401778 JUZNUYPLBRBHKI-LBPRGKRZSA-N 383.439 4.388 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C(=O)c2ccccc2)cc1 8402662 CAEMOUQDWRZGEF-UHFFFAOYSA-N 387.435 4.309 0 40 GIAB Cc1ccc(C(=O)NC(Nc2nc(C)cs2)(C(F)(F)F)C(F)(F)F)cc1 8970150 MHCZPSMXWHHFMF-UHFFFAOYSA-N 397.344 4.423 0 40 GIAB CCOc1ccc(NC2=NN=C(c3ccc4c(c3)OCCCO4)CS2)cc1 9417568 LSCOGBCYXJDUFN-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB C[C@@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)NC1CCCC1 10587644 QMOSJEHHFIUBPE-OAHLLOKOSA-N 385.435 4.009 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(Cl)c2c(c1)OCO2 11247098 XYIIUCDICBWEQA-UHFFFAOYSA-N 381.837 4.062 0 40 GIAB CCCN1C(=O)[C@@](Nc2cc(Cl)ccn2)(C(F)(F)F)N=C1c1ccccc1 12411098 MBRBSNVGHDTBTJ-KRWDZBQOSA-N 396.800 4.105 0 40 GIAB CC(C)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12521352 CDVOKTAKHIJBCU-UHFFFAOYSA-N 382.432 4.140 0 40 GIAB C[C@@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 12522295 IVVXJFJMXWHEAW-QGZVFWFLSA-N 380.488 4.135 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 12607771 NDUIRUSPDMGLKM-LBPRGKRZSA-N 391.393 4.054 0 40 GIAB COc1ccc2[nH]cc([C@@H]3CCC[C@H](NC(=O)CCn4nc(C)cc4C)C3)c2c1 12671094 XLGKCRWKHAXARD-MSOLQXFVSA-N 394.519 4.223 0 40 GIAB COc1cc(C(=O)Nc2ccccc2SC)cc(OC)c1Br 12758048 HUIMNIKXRBBYJY-UHFFFAOYSA-N 382.279 4.441 0 40 GIAB O=C(c1ccc(OC(F)F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12795674 PLRFEOYXTZULFZ-QGZVFWFLSA-N 389.398 4.427 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc2ccccc2c1 12823644 LIFBKLMTNLNJMT-QGZVFWFLSA-N 387.483 4.036 0 40 GIAB CCn1ncc(C2=NO[C@H](C(=O)N(C3CCCCC3)C3CCCCC3)C2)c1C 12849309 ICAGIZABTFSUTN-NRFANRHFSA-N 386.540 4.198 0 40 GIAB CC(C)C[C@H](NC(=O)Cn1c(S)nnc1-c1cccs1)c1ccccc1 12852012 YXFRPCJKEKTJFC-HNNXBMFYSA-N 386.546 4.199 0 40 GIAB COCCSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@@H](C)C3 13013327 DAIJAYQXKXKFLO-GFCCVEGCSA-N 378.563 4.436 0 40 GIAB CC1(C)C[C@@H](NS(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc2O1 13646134 GWHWXGDIOKXTSA-MRXNPFEDSA-N 383.872 4.201 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(C)cc2C)ccc1F 14426556 YFYWDSZJFFDWPK-UHFFFAOYSA-N 392.496 4.034 0 40 GIAB COc1ccc(-c2nc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)sc2C)cc1 14501368 LYXPMZZJMMXADK-KRWDZBQOSA-N 394.452 4.367 0 40 GIAB O=C(OCc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 16399262 UKKBXVBEANEENW-RTBURBONSA-N 397.858 4.377 0 40 GIAB NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)CC2CCCC2)C1 19333497 BPDHZTSNJKWVOD-HSZRJFAPSA-N 396.556 4.242 0 40 GIAB C[C@H]1C[C@@H]1C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19462788 DICOWUPBXIEKSO-QCEMKRCNSA-N 394.510 4.066 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1)Cc1ccccn1 19717594 CUFYQXHAJXSMAJ-UHFFFAOYSA-N 377.492 4.007 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)cnn3c2C)cc1Cl 19817147 VQSZGVODBLRYNP-UHFFFAOYSA-N 395.825 4.453 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccs1 23435570 VFMHOQHISVQMEV-ZFWWWQNUSA-N 376.909 4.131 0 40 GIAB Cc1cc(N)nc(SCC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)n1 24841073 LEIFFAMBBKXYKH-UHFFFAOYSA-N 399.545 4.147 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 27602947 JKHPYHKYBUTGLB-FMIVXFBMSA-N 386.407 4.320 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1sc(-c3ccccn3)nc1C)O[C@H](C)C2 29129567 NUVDSHIZUBWVJI-GFCCVEGCSA-N 395.484 4.488 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)c1ccc(N2CCCCCC2)nc1 29782025 JDJIMVRKMJITCZ-UHFFFAOYSA-N 382.489 4.109 0 40 GIAB OC1=Nc2c(ncn2-c2ccc(Br)cc2)[C@H](c2ccc(O)cc2)C1 36357134 BOFYFHSSIYALHU-HNNXBMFYSA-N 384.233 4.464 0 40 GIAB O=C(O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1 38204055 SJBCLNLADPWOSF-CHHVJCJISA-N 391.807 4.414 0 40 GIAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 40073325 SPWUKVKXMLIGNR-GOSISDBHSA-N 391.298 4.257 0 40 GIAB O=c1[nH]c(CN2CCn3cccc3[C@@H]2c2ccccc2)nc2c1oc1ccccc12 40086097 YDUFQSPTEHMUFB-QFIPXVFZSA-N 396.450 4.076 0 40 GIAB COc1cc(CNC(=O)c2[nH]c3c(c2C)C(=O)CCC3)ccc1OCCC(C)C 40112723 RHKKGGDAVNHEMJ-UHFFFAOYSA-N 398.503 4.206 0 40 GIAB COc1ccc(Br)cc1[C@H]1OC(c2ccc(C)cc2)=NN1C(C)=O 41097671 CYXKZFSONPZTKH-GOSISDBHSA-N 389.249 4.005 0 40 GIAB O=C(Nc1nncs1)[C@@H](Oc1ccccc1Br)c1ccccc1 44397425 ARNFACPEDXBZQJ-AWEZNQCLSA-N 390.262 4.059 0 40 GIAB Cc1ccc2c(Nc3ccc(F)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004885 DKDVQMVVSCICDZ-UHFFFAOYSA-N 382.464 4.010 0 40 GIAB CCOc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1Br 54363233 NMDJAGXGQZRXLM-UHFFFAOYSA-N 392.359 4.341 0 40 GIAB CCc1noc(C)c1C(=O)Nc1ccc(C(=O)NC(C)(C)CC)c(Cl)c1 55688410 WKAXJBINMGUTBU-UHFFFAOYSA-N 377.872 4.370 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(F)c3)n2)cc1 57486823 OQZGFYXQNOMTGX-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB O=C(Oc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1 58378682 SEMROTNVZLTFBP-SNVBAGLBSA-N 386.666 4.259 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1c1cccc(F)c1)c1c(F)cccc1F 66627706 DCFZXCAXKOLHBG-RTBURBONSA-N 390.405 4.035 0 40 GIAB Cc1ccccc1-c1cc2c(N3CCC(N4CCCCC4)CC3)nccn2n1 67285408 UKUSRJWLEXZEMY-UHFFFAOYSA-N 375.520 4.159 0 40 GIAB COc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1 67293226 OTAKUNULJBOFRK-GYHWCHFESA-N 387.395 4.027 0 40 GIAB CCCCc1nc(-c2cccc(Oc3ncc(Br)cn3)c2)no1 67369620 KXPINLJYTXGGDZ-UHFFFAOYSA-N 375.226 4.424 0 40 GIAB Cc1ccc(Cn2c(CNC(=O)c3ccc4c(c3)OCO4)nc3ccccc32)cc1 71489170 BWNPECULKGEAPM-UHFFFAOYSA-N 399.450 4.052 0 40 GIAB Cn1cc(-c2ncc(C(=O)N[C@H]3C[C@@H]3c3cccc(Cl)c3Cl)s2)cn1 71899823 KDTHCXCIKDCMPB-YPMHNXCESA-N 393.299 4.136 0 40 GIAB N[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1Cl 72227548 BYNCZRIQJCBJOY-ZIAGYGMSSA-N 375.177 4.427 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1 72358666 FUXZQAPHEVKPQW-GOSISDBHSA-N 391.446 4.068 0 40 GIAB Fc1ccc(OCCc2cc([C@@H]3CCN(CCc4ccccc4)C3)n[nH]2)cc1 72371230 JUIOYFSHPMGNLH-LJQANCHMSA-N 379.479 4.202 0 40 GIAB COc1ccc(CNc2nc3cc(C)nn3c3ccccc23)cc1OC(F)F 84129416 KKXUBZORWFXBEV-UHFFFAOYSA-N 384.386 4.413 0 40 GIAB Cc1ncc(CN2CCCCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95474921 FVUYAQIMLLWOHP-UHFFFAOYSA-N 392.455 4.124 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCn2nc(-c3ccccn3)cc2C2CC2)cc1 96121723 QLSCAROMMZWYST-UHFFFAOYSA-N 390.487 4.040 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1Cl 96171090 IYMCATWXHSDHMK-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB CSCC[C@H](NC(=O)c1cccc2c1ccn2C)c1nc2ccccc2[nH]1 96231867 YGZDRCQKBJVRRP-SFHVURJKSA-N 378.501 4.279 0 40 GIAB Cc1ccccc1NC(=O)CN(C)CCC(=O)N(C)c1cccc2ccccc12 97002631 SGKJHKQMQPJLKD-UHFFFAOYSA-N 389.499 4.072 0 40 GIAB Cc1n[nH]c(C)c1CCc1cc(O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 100775817 HPGSVKXHWSFRCS-UHFFFAOYSA-N 381.867 4.189 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2OC)c1[C@@H]1C(=O)Nc2ccc(C)cc21 101633797 LPNDMERMHSMESF-LJQANCHMSA-N 390.439 4.178 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102175142 XHQLPICLBCPDMP-FWJAZRMLSA-N 395.474 4.376 0 40 GIAB CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1O 169678385 DTEURNFLCFXMBC-PNWSJRKFSA-N 375.515 4.193 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N1CCS[C@@H](c2ccccc2F)CC1 219104764 ZHSDXGQCDIEBQM-HXUWFJFHSA-N 383.444 4.253 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccc2c(c1)CCCC2 223266255 TXTOUBSHKFSEPJ-NRFANRHFSA-N 395.499 4.371 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)c(C)c1 225816805 CLJGIMQKGPQZJM-UHFFFAOYSA-N 375.534 4.347 0 40 GIAB CCN(C(=O)C(F)(F)F)c1cc(-c2cc3ccccc3oc2=O)ccc1OC 226358328 UHEQNYPEVWGSTJ-UHFFFAOYSA-N 391.345 4.384 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C[C@@H](c1ccccc1)O2 226761750 WQVQFSGTZRSRDT-DOMZBBRYSA-N 389.238 4.026 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1-2 255187039 AXDURDCFECANRJ-UHFFFAOYSA-N 399.855 4.171 0 40 GIAB Cc1cncnc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1 257342451 ZORBHYQVLSBCNH-INIZCTEOSA-N 377.444 4.123 0 40 GIAB Cc1ncc2c(n1)[C@@]1(CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C1)COC2 306135395 OPUBZVXMKSBREC-JOCHJYFZSA-N 395.890 4.372 0 40 GIAB Cc1cccc(CN2CCN(C)[C@H](c3ncn4cc(-c5ccccc5)ccc34)C2)n1 306142337 WWGFQZSUMAGHIK-DEOSSOPVSA-N 397.526 4.193 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1C 408672514 NKLBZJSIFCGONX-POZUXBRTSA-N 390.483 4.481 0 40 GIAB CCCCCC1=NN(C(=O)COc2cc(C)cc(C)c2)[C@@](O)(C(F)(F)F)C1 408948712 DFJAVURDTOYGKT-SFHVURJKSA-N 386.414 4.102 0 40 GIAB Cc1ccc2c(C)c(C(=O)N(C)[C@@H]3CCC[C@@H](Oc4ccccc4)[C@@H]3O)oc2c1 585274542 YEAUFDRLIFBMHR-KCZVDYSFSA-N 393.483 4.483 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)n2ncnc2N1 959071 PAMJDVQFUZHIIJ-HNNXBMFYSA-N 381.263 4.073 0 40 GIAB C[C@H]1CCCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2)C1 1381379 FLJHREFWURDUQH-KRWDZBQOSA-N 379.529 4.435 0 40 GIAB CC(C)(C)c1ccc(C(=O)NC(=S)NCCc2c[nH]c3ccccc23)cc1 2380993 WUBPJOOSQRGKBR-UHFFFAOYSA-N 379.529 4.312 0 40 GIAB Nc1c(C(=O)Nc2nccs2)sc2nc3c(c(-c4ccco4)c12)CCC3 2924968 AUGNYGHXILMPIQ-UHFFFAOYSA-N 382.470 4.336 0 40 GIAB CCn1ccc2c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cccc2c1=O 4584111 AJCPNSQEWWDDCJ-UHFFFAOYSA-N 391.254 4.346 0 40 GIAB Cc1ccc(C)c(NCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c1 4620642 SNNVKQWMFCLPAQ-GIJQJNRQSA-N 382.441 4.138 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816628 YXRMEELMJKOFOZ-VQTJNVASSA-N 394.450 4.149 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)cc1OC 5256034 JULPLTRNDRIIOB-NRFANRHFSA-N 395.434 4.282 0 40 GIAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)c1 5359606 RXSSRLZPTCJIIB-UHFFFAOYSA-N 390.871 4.407 0 40 GIAB CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 5558815 YPRBXHMJLFSMQX-UHFFFAOYSA-N 399.450 4.096 0 40 GIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(Cl)c1 6885823 QHLFTWSORFZFHI-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccoc3C)o2)c1C 7194478 ZOVXQJCFOHIIKS-GFCCVEGCSA-N 389.477 4.239 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)[C@H]1COc2ccc(Cl)cc2C1 7544046 ZYWFZPOPKHJNBS-QGZVFWFLSA-N 388.847 4.236 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCCn3c(C)nc4ccccc43)ccc2c1 8135588 LAUAWZVUGDPDGV-INIZCTEOSA-N 387.483 4.426 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 8715489 WHIRALUBLHTAJA-UHFFFAOYSA-N 386.860 4.192 0 40 GIAB COc1cc(-c2nnc(S)n2-c2ccc(F)c(Cl)c2)cc(OC)c1OC 8974435 OYSOXXVZFJUOHG-UHFFFAOYSA-N 395.843 4.041 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCc1ccccc1)c1ccccc1 9071607 YQWZXUTXWXKJRE-KRWDZBQOSA-N 391.496 4.132 0 40 GIAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@@H]1CCCCNC1=O 10989629 UZSCYDFALGJNIX-OAHLLOKOSA-N 394.338 4.093 0 40 GIAB O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCC(C(=O)N2CCCC2)CC1 12100610 PTNNTKYDMZSHPV-UHFFFAOYSA-N 396.462 4.093 0 40 GIAB CC(C)C(=O)N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 12183349 AYHAEPGWFHROQG-QAPCUYQASA-N 393.503 4.147 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(-n2cnc3ccccc3c2=O)cc1 12740831 SDPDIZTZBXAUAJ-HSZRJFAPSA-N 395.462 4.193 0 40 GIAB Cc1ccc(NC(=O)CN(C)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 12875355 ANEJFQOKNLENTQ-UHFFFAOYSA-N 394.302 4.201 0 40 GIAB O=C(O)c1ccc(CSc2nnc(NCc3ccc(F)cc3)s2)cc1 12978150 FHXGVZOBCDKDMF-UHFFFAOYSA-N 375.450 4.280 0 40 GIAB CCc1cc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1Cl 13057060 IEMPUYVQSWVIAM-UHFFFAOYSA-N 378.852 4.466 0 40 GIAB Cc1cc2nc(C3CCN(C(=O)CC4CCCC4)CC3)cc(C(F)(F)F)n2n1 13226837 MOLJJBIZFDIKRY-UHFFFAOYSA-N 394.441 4.343 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](C)c2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 13494993 WZUHJHPEXKRANC-HNNXBMFYSA-N 399.516 4.382 0 40 GIAB COc1ccc(CCN(Cc2ccncc2)Cc2cccc(C)n2)cc1OC 13989528 RYWYNLUHQYXVJD-UHFFFAOYSA-N 377.488 4.047 0 40 GIAB COC(=O)c1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)o1 14162094 BMHUZWDGECBMTL-UHFFFAOYSA-N 384.244 4.450 0 40 GIAB COc1ccccc1CNc1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1 14249358 NUEYKABJWJZCIL-UHFFFAOYSA-N 391.496 4.266 0 40 GIAB Cc1nc(/C=C/C(=O)OCc2csc(COc3ccc(F)cc3)n2)cs1 14807491 OIKMETWEXNJEHI-QPJJXVBHSA-N 390.461 4.383 0 40 GIAB O=C(Oc1cccc(Br)c1)C1=C(c2ccccc2)SCCO1 20738884 FPUPHAYJPRLQSK-UHFFFAOYSA-N 377.259 4.487 0 40 GIAB CC(C)CCOc1ccc([C@@](C)(O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 21146403 NKFRRNHHDDWFNN-LOSJGSFVSA-N 397.559 4.435 0 40 GIAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)c1 21579640 CLXXKUIBNDAIET-UHFFFAOYSA-N 393.424 4.223 0 40 GIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1cccc2ccccc12 23015970 XFKRPIJAGBTIAM-HNNXBMFYSA-N 382.485 4.468 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(Cc4cccs4)CC3)o2)cc1 23735721 NHQOBVMAIMAADB-UHFFFAOYSA-N 394.496 4.169 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCN(c2ccccn2)CC1 23956131 QHJISPJKNXTKFA-XMMPIXPASA-N 396.494 4.309 0 40 GIAB Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c1 25196739 DKURIAAAEGMTMA-JOCHJYFZSA-N 396.575 4.297 0 40 GIAB O=C(OCc1ncc(-c2ccc(F)cc2)o1)c1ccc(N2CCCCC2=O)cc1 27823623 JMSHLDRFMHNYKY-UHFFFAOYSA-N 394.402 4.355 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c1 28220734 ZZYPTUURTHCNTA-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1OCc1ccncc1 32448720 ZLTFTDCHELYJCI-UHFFFAOYSA-N 398.466 4.119 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cccc(CN2CCCC2)c1 32461884 NJBYHLJLBGYNGU-UHFFFAOYSA-N 393.314 4.284 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 32843954 UCSQGOOMASDKGN-UHFFFAOYSA-N 380.469 4.227 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OC(=O)c3cc4ccccc4[nH]c3=O)cc2)c1 32899580 KAXKKOUWXMUXSV-UHFFFAOYSA-N 398.418 4.308 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)N(C)Cc2ccc(OC)c(F)c2)c1 40103912 ADQNKUCKUQKRHO-UHFFFAOYSA-N 376.428 4.296 0 40 GIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(OCc2nccn2C)cc1 40119587 QTIWCPZHJRNMKK-AWEZNQCLSA-N 385.414 4.111 0 40 GIAB O=C(CN1CCC[C@@H](c2cc3ccccc3[nH]2)C1)NCCCc1ccccc1 40135394 UGOFCYAQTNCDBG-OAQYLSRUSA-N 375.516 4.096 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4cccc(Cl)c4)nc3c2)C1 57326991 UYOOSDVDOJNPJS-CYBMUJFWSA-N 384.819 4.064 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)s1)C1(c2ccc3c(c2)OCO3)CCCCC1 64309427 RWAKPBSDHALMLF-UHFFFAOYSA-N 399.394 4.126 0 40 GIAB CCOc1cccc(-c2noc(Cc3nnc(-c4ccc(Cl)cc4)o3)n2)c1 67246271 SEDPAACSOKECQD-UHFFFAOYSA-N 382.807 4.430 0 40 GIAB C[C@]1(C(=O)Oc2ccc(Cl)cc2Br)Cc2ccccc2C(=O)O1 69377131 LXTJCUQMFQTUSU-QGZVFWFLSA-N 395.636 4.180 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)[S@](=O)Cc2c(C)cc(C(C)(C)C)cc2C)no1 69818184 TZDQUDCQTRWIPD-WZQKQDCOSA-N 376.522 4.173 0 40 GIAB O=C(N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)c1nc(Cl)ccc1Cl 72001470 QGNVRZHDHFNOSK-MRXNPFEDSA-N 379.243 4.041 0 40 GIAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NC1CCCCCC1)[C@]1(C2)NC(=O)c2ccccc2N1 72326950 FPXHHXMDWZMCJP-NNWNLIPWSA-N 395.547 4.204 0 40 GIAB O=C(NCC[C@@H](O)c1cccc2ccccc12)c1ccc(Br)cc1 77117102 FQHBBCWBBKJFKI-LJQANCHMSA-N 384.273 4.456 0 40 GIAB Cc1c([C@H]2SCC(O)=Nc3c2c(O)nn3C2CCCCCCC2)cnn1C 79480777 UBUFSGOYDAPZQQ-QGZVFWFLSA-N 389.525 4.340 0 40 GIAB COc1cc(NC(=O)N2CCC[C@@H]2C2CCCCC2)ccc1N1CCCC1=O 83923382 IDZWJAWMIZEKHX-GOSISDBHSA-N 385.508 4.399 0 40 GIAB O=C(O)c1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1 95350088 ZBWNSPJUVXJTPV-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB COC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)c3cc(Cl)ccn3)cc12 95469808 OXRGHBHLJRVEFX-UHFFFAOYSA-N 384.819 4.339 0 40 GIAB CC[C@H](C)n1ncc2c(C(=O)Nc3nc(-c4cccnc4)cs3)cc(C)nc21 95958446 PFAOHDOWRREQFT-ZDUSSCGKSA-N 392.488 4.482 0 40 GIAB CCC(CC)(CCO)CN[C@@H]1CCC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C 95979816 AJRVBXXJBOZFDQ-QRVBRYPASA-N 382.589 4.333 0 40 GIAB COc1cc(C(=O)c2sc3nc4c(cc3c2N)CCCC4)cc(OC)c1OC 96336471 JBTUVFOCXSPZJH-UHFFFAOYSA-N 398.484 4.014 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc2C)cc1C 102207914 ZWSUMOXSZRDKKK-DIECFANBSA-N 382.485 4.197 0 40 GIAB O=C(OCCOc1c(Cl)cccc1Cl)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102258202 OQCKXVPRIRTVFO-NYYJTOMGSA-N 385.287 4.247 0 40 GIAB COc1ccc(C[C@@H](C(=O)OC2C[C@@H](C)N(C)[C@H](C)C2)c2ccccc2)cc1 102666081 GNHPJGJHBNDLTI-PMAPCBKXSA-N 381.516 4.436 0 40 GIAB CCSc1ccccc1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl 222504446 CHEKMXGOTCEFSF-UHFFFAOYSA-N 398.937 4.100 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)CSCc2ccc(Cl)cc2F)c1 223738247 YIEOYDWHWVNLIR-UHFFFAOYSA-N 381.856 4.446 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CCCCCC2)c1 223937633 XQEGRWVAHOZMNB-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)s1 224359376 ALIOOHPCELHJKF-GFCCVEGCSA-N 377.535 4.323 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1ccc(C)c(C)c1 225016250 XCZZMCFFYLDKPC-ZDUSSCGKSA-N 398.322 4.114 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(C)cc2)c1 225293679 GRDMUVBVMPGWNQ-UHFFFAOYSA-N 388.558 4.392 0 40 GIAB COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 248150074 JEKYBNHMSILYQO-KWOQKUFVSA-N 395.499 4.218 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257230914 GEMKTVFFCFSCIC-LJQANCHMSA-N 398.409 4.286 0 40 GIAB Cc1cccc(CN2CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC2)c1 257309523 UBGOCRQDQIBCKY-UHFFFAOYSA-N 388.519 4.315 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(F)cc1 408626469 HLSDLJGCMVNZKR-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OC 409239147 CERBKMCVIQLYLY-RIYZIHGNSA-N 393.226 4.108 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)[C@H]3CCc4cncn4C3)cc2)cc1 569637554 PVKBKDCDONZUIW-INIZCTEOSA-N 377.444 4.275 0 40 GIAB O=C1CC[C@]2(C(=O)Nc3ccccc3)N1c1ccccc1-c1nc3ccccc3n12 585139058 LHLGBHCGDMBXAJ-DEOSSOPVSA-N 394.434 4.135 0 40 GIAB CCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)cc1 1776009423 ZXPLYIXZRXQNHK-IRXDYDNUSA-N 388.309 4.216 0 40 GIAB CCC(=O)Nc1sc(C(=O)Nc2ccc(Cl)cc2)c(C)c1C(=O)OC 871581 SYALWTHASZRJTP-UHFFFAOYSA-N 380.853 4.097 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(C(=O)OC)cc1 949032 PJUBUJGSUWEASE-UHFFFAOYSA-N 394.427 4.340 0 40 GIAB COc1ccc(OC)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 1358626 MFUPXRATHJECKD-UHFFFAOYSA-N 382.485 4.333 0 40 GIAB C[C@@H](CNC(=O)COc1ccccc1)OC(=O)Nc1ccc(Cl)c(Cl)c1 2256988 YHAUVHBYEQIQKR-LBPRGKRZSA-N 397.258 4.126 0 40 GIAB C[C@H]1CC(=O)c2sc(NC(=O)c3cccnc3Oc3ccccc3)nc2C1 2555606 CNKFRXWEFWZLPC-GFCCVEGCSA-N 379.441 4.348 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2ccc(Br)cc2F)c1OC 2647960 YNAGAHUNTCXAOI-RMKNXTFCSA-N 380.213 4.257 0 40 GIAB Cc1ccc(CONC(=O)c2cc(Br)ccc2OC(F)F)cc1 2791638 ZOKSPSKJSHEHAC-UHFFFAOYSA-N 386.192 4.221 0 40 GIAB O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc2c(c1)OCO2 3332460 FXDSLCDLUSHULC-UHFFFAOYSA-N 385.423 4.326 0 40 GIAB Cc1nc(NC[C@H]2COc3ccccc3O2)c2c3c(sc2n1)C[C@H](C)CC3 3342295 FNUUONPKTUYZRT-OCCSQVGLSA-N 381.501 4.376 0 40 GIAB O=C(CSc1ccccc1)Nc1nnc(-c2ccc(Br)cc2)o1 4496656 WRJAJDWEERTJSV-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB CCC(C)(C)NC(=O)[C@@H](CC(C)C)OC(=O)c1nsc(Cl)c1Cl 4902204 DEIBUGDUFBSBKS-SECBINFHSA-N 381.325 4.326 0 40 GIAB Brc1ccc(OCc2nn3c(-c4cccs4)nnc3s2)cc1 4939223 FHMHZNQPVCQOTH-UHFFFAOYSA-N 393.291 4.256 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)n2)cc1 5211061 IOQASIVGODJVTR-BEFAXECRSA-N 392.528 4.455 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccn(Cc2ccccc2Cl)c1=O 5269915 XYSOCJRRECAYGP-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB CCc1cccc(CC)c1NC(=O)COc1ccc(Br)cc1CO 5468289 VXVSNFBZIMOHFS-UHFFFAOYSA-N 392.293 4.084 0 40 GIAB O=S(=O)(c1ccc(SCc2cccc3ccccc23)nc1)N1CCCC1 5704012 GLPNKRYHOQZCNE-UHFFFAOYSA-N 384.526 4.312 0 40 GIAB CC(C)(C)C(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 5836747 SVGVHCAAMQTZDI-KRWDZBQOSA-N 399.878 4.069 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1 6152117 PHCHWPIELALOES-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(C2CCCCC2)cc1 6251323 IRHFZZPDCQLEOV-UHFFFAOYSA-N 385.504 4.157 0 40 GIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)NC(=O)c1cccs1 6657651 TVHBNFRNXDDFMB-UHFFFAOYSA-N 393.493 4.136 0 40 GIAB CCOc1ccccc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6839692 ZYDSTPSDNDHPPL-UHFFFAOYSA-N 399.450 4.096 0 40 GIAB O=C(COc1ccccc1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 6885776 YGPOQGIXQSXCBY-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N(C)C 7157829 QEVFNSJPCATPFF-UHFFFAOYSA-N 383.473 4.043 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2C)c(C)cc1Br 7939762 JBVXSCWAUBHSET-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccccc1 7988500 TUGKIKQCZNTMFZ-LJQANCHMSA-N 393.512 4.033 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)[C@@H](C)Oc1ccc(C)cc1 8323825 RPZMWYIWUWXISO-CQSZACIVSA-N 392.293 4.192 0 40 GIAB CC(C)[C@@H]1C[C@](CC(=O)NC[C@@H]2CCCO2)(Cc2ccccc2Cl)CCO1 9477284 LRGKQJCLUPBOEQ-RCZSKKKRSA-N 393.955 4.389 0 40 GIAB COc1ccc(Nc2nc(C)c3c(n2)C[C@@H](c2ccc(OC)cc2)CC3=O)cc1 10156635 BQUWYWRXUJCOFF-MRXNPFEDSA-N 389.455 4.459 0 40 GIAB Cc1ccc(CNC(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)cc1 11835093 ZKSRWYJDLDIELZ-UHFFFAOYSA-N 397.475 4.092 0 40 GIAB Clc1ccc2c(c1)nc(CSc1nnnn1C1CC1)n2Cc1ccccc1 12530450 HCIUYHHAHJXKSJ-UHFFFAOYSA-N 396.907 4.352 0 40 GIAB CSc1ccc(CN(C)C(=O)CCc2c(C)nc(SC)nc2C)cc1 12784736 IMNQMJGKVAZPMC-UHFFFAOYSA-N 375.563 4.128 0 40 GIAB COc1ccc(-c2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)nn1 13614094 QJZJBDZHZGMGKL-UHFFFAOYSA-N 384.823 4.458 0 40 GIAB COc1ccc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c(OC)c1 13693333 YEAYCWGRSFPIGW-UHFFFAOYSA-N 389.440 4.085 0 40 GIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc(Cl)c2C)CC1=O 14495068 BIVYHURYGXCVNS-LBPRGKRZSA-N 393.270 4.302 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)s1 18153186 XBCXCZOIAGZKMQ-OKILXGFUSA-N 376.551 4.472 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)c2cccc(F)c2)on1 19121921 WWMRCVAELCWKFE-SFHVURJKSA-N 380.423 4.255 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2ccncc2C)cc1 19209549 XXEMPKMMKAIZOO-JOCHJYFZSA-N 386.499 4.370 0 40 GIAB Fc1ccccc1CNCc1c(Cl)nc2ccccc2c1N1CCOCC1 19349546 VHAUMLKKQAHFOS-UHFFFAOYSA-N 385.870 4.154 0 40 GIAB CCc1nnsc1C(=O)N1CCC[C@@H]1c1cc(-c2ccccc2)cc(C)n1 19690572 PKJHXUZFUNVSCD-LJQANCHMSA-N 378.501 4.448 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 19932118 SVLGIEFJBJTBAZ-QHCPKHFHSA-N 388.511 4.342 0 40 GIAB COc1ccc(C(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1Cl 20142276 ILJUXOOFKSLNMV-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB O[C@H](CSc1ccccc1Cl)CN1CCN(c2cccc(Cl)c2)CC1 20385240 YZLZJOIWXDURDK-KRWDZBQOSA-N 397.371 4.269 0 40 GIAB COc1ccc([C@](O)(CC(C)C)[C@@H](CN2CCOCC2)c2ccccc2)cc1 20440772 CQDLQCAGLLFFQK-BJKOFHAPSA-N 383.532 4.045 0 40 GIAB O=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1cccs1 20533788 LIPNAXJHDFZUMY-UHFFFAOYSA-N 390.486 4.010 0 40 GIAB CC(C)CCOc1ccc([C@](C)(O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 21146406 NKFRRNHHDDWFNN-DQEYMECFSA-N 397.559 4.435 0 40 GIAB CCCCOc1ccc([C@@](C)(O)[C@H](CN2CCOCC2)c2ccccc2)cc1 21168474 IBGVOFQHCXCDAQ-DNQXCXABSA-N 383.532 4.189 0 40 GIAB O=C1C(=O)N(CN2CCc3sccc3[C@@H]2c2cccs2)c2ccc(F)cc21 23955742 RHAXVYZFMUVGJR-GOSISDBHSA-N 398.484 4.083 0 40 GIAB CNc1nc(S[C@H](C)C(=O)N2CCCc3ccccc32)nc2ccccc12 24599368 RPHDZHVKEDZDJG-CQSZACIVSA-N 378.501 4.132 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C 24875502 BPKPEARWBMSZFO-ZDUSSCGKSA-N 387.530 4.040 0 40 GIAB O=C(Nc1cccc(Cn2ccnc2)c1)c1ccccc1C(=O)c1cccs1 25174983 NLLWMUUGAVBAKB-UHFFFAOYSA-N 387.464 4.476 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 25176211 VHIPWCTZJQWYSC-YJBOKZPZSA-N 387.911 4.163 0 40 GIAB Cc1ccc([C@H]2CCCN2CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 26924710 QNTMTAXREUYAJH-HSZRJFAPSA-N 395.522 4.010 0 40 GIAB C[C@@H](NC(=O)CSc1cnc2ccccc2n1)c1ccc2c(c1)CCCC2 27544398 HSQSNKNJTZOALB-OAHLLOKOSA-N 377.513 4.478 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cnn(-c4ccccc4)c3C3CC3)cnc21 28499278 GTZHEIBUOMBNRX-UHFFFAOYSA-N 386.459 4.328 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(C(=O)N2CCCC2)c1 29264840 DSVDZSVDPHPCJL-UHFFFAOYSA-N 397.525 4.289 0 40 GIAB COc1ccc2cc(C(=O)N3CCC[C@@H]3c3ccc(OC)c(OC)c3)[nH]c2c1 31271651 UQVBONASXBMPDE-LJQANCHMSA-N 380.444 4.171 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cc(F)ccc1F)CC(O)=N2 32097249 CVXZAGNTAPFLFL-NSHDSACASA-N 375.766 4.026 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCCc2nc(-c3ccccc3)no2)cc(C)c1Cl 32593642 NRFHBNNEURNFEE-OAHLLOKOSA-N 399.878 4.133 0 40 GIAB C[C@H](O)CNc1nc2ccccc2n1Cc1coc(-c2ccc(Cl)cc2)n1 32814259 KTKNPWLAFCRIDT-ZDUSSCGKSA-N 382.851 4.186 0 40 GIAB CC(C)c1c(C(=O)OCC(=O)c2ccc(Cl)cc2)cnn1-c1ccccn1 32815290 YLCJVXBDORUJCO-UHFFFAOYSA-N 383.835 4.084 0 40 GIAB O=C(CSCc1cc(=O)c2cc(F)ccc2[nH]1)Nc1cccc(Cl)c1 33064201 MWWQYNXQVXCJBV-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(Cl)c2)cc(OC)c1O 36354511 LCPHODIBBWINRE-AWEZNQCLSA-N 399.834 4.372 0 40 GIAB CCn1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)n1 36614265 OGWJLQGQDABLSM-UHFFFAOYSA-N 388.475 4.204 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)c1ccc(Cl)cc1 40009602 WAXCHUHXHBMDLD-LXIYXOSZSA-N 387.863 4.259 0 40 GIAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N(Cc1ccco1)C1CC1 40132812 DXDCZSBXPQNNAI-UHFFFAOYSA-N 395.480 4.058 0 40 GIAB CC1CCN(C(=O)c2ccc(COc3cccc(Br)c3)o2)CC1 40140260 JVNJEZZONLSENM-UHFFFAOYSA-N 378.266 4.493 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CCCNC(=O)c3ccsc3)c2)oc1C 40155047 QYWWYZWDKLVBPG-UHFFFAOYSA-N 383.473 4.169 0 40 GIAB O=C(Nc1nnc(SCc2nc3ccccc3[nH]2)s1)c1ccccc1F 40311970 GHHYRPLNPOXSST-UHFFFAOYSA-N 385.449 4.098 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1cccc(F)c1 44890235 HGFSHJKSSGOUDL-QGZVFWFLSA-N 394.406 4.007 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)NCC(C)C 44899892 PFIUKXSEUGFIQY-FQEVSTJZSA-N 382.504 4.485 0 40 GIAB CCNC(=O)c1ccc(CNC(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)cc1 48568287 DGIIMZGZMWQUOI-CYBMUJFWSA-N 393.409 4.016 0 40 GIAB Cc1nc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cs1 49506108 MQBOIHXDPUDESX-UHFFFAOYSA-N 377.469 4.297 0 40 GIAB C=CCOc1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OC 50547779 MHSUZLMXQJLZPZ-PDGQHHTCSA-N 382.441 4.354 0 40 GIAB C[C@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Br 54363491 QCZAWDKZQTUQPY-QMMMGPOBSA-N 387.126 4.319 0 40 GIAB Cc1nc(NC(=O)[C@@H](C)OCC(F)(F)F)sc1Cc1ccc(F)cc1 55584595 GKFPCDAHIXRILC-SNVBAGLBSA-N 376.375 4.087 0 40 GIAB O=C(NC1CCCCCC1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 61720720 GNBITVVZBJNDFX-UHFFFAOYSA-N 381.520 4.042 0 40 GIAB Cc1cccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccccc2)CC3=O)c1C 64959089 YLTMPDWJQXSEOZ-QGZVFWFLSA-N 386.451 4.157 0 40 GIAB CC(C)C(=O)NCc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 71485389 RXVOJJXFNXQCSC-UHFFFAOYSA-N 380.469 4.478 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1ccc2c(c1)CCN2C(C)=O 71844289 UZSMLHZPZHVPDI-JTHBVZDNSA-N 376.500 4.394 0 40 GIAB COc1ccccc1CN1CCC[C@H]([C@@H](NC(=O)CC(C)C)c2ccccn2)C1 72330381 OWBSAKCTQZGDKT-GBXCKJPGSA-N 395.547 4.206 0 40 GIAB Brc1cnc(N2CCCC[C@H]2c2nc(-c3ccccc3)no2)nc1 79017514 XNRGNZMJBFCFTK-AWEZNQCLSA-N 386.253 4.021 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)Nc2cc(C(N)=O)ccc2C)cc1 84186055 VRXOMOKZKSXFOQ-FQEVSTJZSA-N 381.476 4.252 0 40 GIAB Cc1csc(N2CCCN(CCOc3c(Cl)cccc3Cl)CC2)n1 84268460 XGRVAWFBHZURQK-UHFFFAOYSA-N 386.348 4.349 0 40 GIAB CC(C)N(C(=O)COc1ccc([C@](C)(O)C(F)(F)F)cc1)c1ccccc1 84597290 LVDFJBJTHASWEV-IBGZPJMESA-N 381.394 4.277 0 40 GIAB CC(C)(C)Oc1cccc(CN2CCC(c3nc(-c4ccccn4)no3)CC2)n1 95454139 CZNQAXUHSUHRBS-UHFFFAOYSA-N 393.491 4.084 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1 95959462 JCYQTGJSZKFDSF-UHFFFAOYSA-N 399.809 4.387 0 40 GIAB COC(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1 96096268 FRURIOVNWNIHEP-UHFFFAOYSA-N 378.350 4.082 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96234452 DLSXDCACTRCDPC-AWEZNQCLSA-N 389.452 4.143 0 40 GIAB COCCOc1ccc(NC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)cn1 97251102 PBZITVMXJZHKRC-QGZVFWFLSA-N 393.487 4.387 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2cccc(F)c2)C3)c1 100426229 BKYJTPJJZCOJLQ-SFTDATJTSA-N 395.478 4.482 0 40 GIAB O=C(Nc1ccccc1-c1ccccc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100451017 ALZURDLNRXEGPN-IEBWSBKVSA-N 385.467 4.167 0 40 GIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc32)cc1OCCC 103281033 BBKDMGNAWDVTQY-KRWDZBQOSA-N 382.460 4.329 0 40 GIAB CCCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3S[C@@H](C)CN31)OCO2 222567339 IKIPGGZFXIEIDM-QTJFZDIUSA-N 397.500 4.188 0 40 GIAB CC(C)CSc1nnc(NC(=O)c2ccc(CN3CCCC3)cc2)s1 222665945 PIIDFVGBBGQGIE-UHFFFAOYSA-N 376.551 4.134 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)c1ccc2c(c1)CCCC2 223005418 HMCCPATZXSGAEF-CYBMUJFWSA-N 379.909 4.267 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c1C 224788274 UIHAYEBXJQSSPU-UHFFFAOYSA-N 399.468 4.134 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224846906 REJIABHSXLPNHS-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1C 224950235 CXSMYNULVKJBGY-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225012704 WKGBIYIKQFJVKB-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)OCc1cccn1-2 225379483 BNNOSLYAJFYANY-AWEZNQCLSA-N 378.453 4.267 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225550803 WEGZWNWSKMOIPZ-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(C)c1 225702278 ANJPPJPXVJHLMZ-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225735462 LLBUMVHLSCMJGW-HNNXBMFYSA-N 399.800 4.117 0 40 GIAB CC(=O)N1CCCC[C@@H]1c1ncc2c(n1)CCN(CC[C@H](C)c1ccccc1)C2 247921753 HFGXBFDUGQTWPA-FDDCHVKYSA-N 392.547 4.102 0 40 GIAB Cc1ncsc1CN1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12 257291351 QGPDTVRBNVBKNL-QFBILLFUSA-N 386.517 4.052 0 40 GIAB COC(=O)c1cn(C(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c2ccccc12 260840614 WVJWFXJIQDQLKE-KRWDZBQOSA-N 390.483 4.348 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306137501 QXWWNPPJDBPOTN-NRFANRHFSA-N 399.498 4.180 0 40 GIAB CC1=C(C(N)=O)[C@@H](c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N1 408991228 PWGCPLLJYNGBTN-HXUWFJFHSA-N 379.529 4.305 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2sc(C(C)(C)C)nc2C)N2CCCC2)o1 506407516 USVBGASFLFOYOM-HNNXBMFYSA-N 375.538 4.217 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](c3cc4ccccc4o3)N(C)C)oc12 575621685 QZQRJJHIYFEQDO-INIZCTEOSA-N 378.428 4.220 0 40 GIAB CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O 583439910 RQOFITYRYPQNLL-WSPZDRJGSA-N 382.541 4.111 0 40 GIAB Cc1cc(NC(=O)NC2(c3cccc(OC(F)(F)F)c3)CC2)nn1C(C)C 654109878 PLXHJXIQVYJUTA-UHFFFAOYSA-N 382.386 4.482 0 40 GIAB Cc1nc(NC(=O)N2CCO[C@@](C)(C(F)F)C2)sc1Cc1ccc(F)cc1 667096338 UYBAOZKHYVEFSE-GOSISDBHSA-N 399.438 4.069 0 40 GIAB CC(C)Cc1ncc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)cn1 1525169976 BNCOZUUBMORJGA-UHFFFAOYSA-N 395.484 4.427 0 40 GIAB O=C(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCC(F)(F)CC1 1889138928 PGXGBTKGQFNCNY-UHFFFAOYSA-N 391.289 4.463 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1 676519 XDLGFTIPKQTSPK-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB COc1cccc(C(=O)Oc2ccc(Br)cc2Br)c1 682287 FEDKKPKJNAONAA-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB Oc1ccc(-c2nc3ccc(Br)cn3c2NC[C@@H]2CCCO2)cc1 904237 YXPPIJXURHHSFZ-HNNXBMFYSA-N 388.265 4.060 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)NC4CCCCC4)c(=O)c23)cc1C 956573 ZSXAZFQDSZAUFY-UHFFFAOYSA-N 395.528 4.191 0 40 GIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1Cl 991297 KXLFFZUNYPTWKE-UHFFFAOYSA-N 377.783 4.360 0 40 GIAB O=C1C[C@H](N2CCCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 1079308 OUVALCSQBMTMTK-KRWDZBQOSA-N 375.255 4.078 0 40 GIAB Cc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2N)cc1 2195379 ZOQODVPNYITMPT-UHFFFAOYSA-N 375.295 4.022 0 40 GIAB O=C(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1ccc(F)cc1Cl 2514748 VWWXCFPPNHDJFK-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2ccc(C)s2)NC(=O)N1C 2775524 PUUOTYIECJEBFJ-IBGZPJMESA-N 384.501 4.203 0 40 GIAB COc1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C(=O)/C2=C\N1CCCCC1 3170226 BQVLQHNANQZSFH-ZHZULCJRSA-N 396.874 4.362 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 3231449 QAQAMQLNMFVFHP-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB CCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3 3319227 GYVZYOLQGFRJNS-UHFFFAOYSA-N 384.526 4.332 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1C 3482811 NWQOLGICCINSGT-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC(=O)c1cccc(NC(=O)CCCOc2ccc(Br)cc2)c1 3611486 CYAUPOAONXIVCT-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1C 4032969 BSBNCGLYJPNEND-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB COCCN(C(=O)c1ccc(C)cc1)c1nc(-c2ccc(OC)cc2)cs1 4169359 RVNVDPQYQHMWPS-UHFFFAOYSA-N 382.485 4.420 0 40 GIAB C[C@@H](NC(=S)NC(=O)Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4515239 UAGGOFIKSNWUAW-KCXBLQSVSA-N 390.980 4.478 0 40 GIAB COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CN2CCC(C)CC2)cc1 4550971 CMSBKXMDDVDAFE-NRFANRHFSA-N 378.516 4.410 0 40 GIAB CC(C)(C)NC(=O)N1CCn2cccc2[C@H]1c1ccc(Br)cc1 4854375 YBBNOSQGSGHHFU-MRXNPFEDSA-N 376.298 4.164 0 40 GIAB COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)c1cccc(OC)c1 4880602 UAMKUSYHSVOYHL-UHFFFAOYSA-N 398.890 4.494 0 40 GIAB COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 4965491 FYIUTAUGQOCIEH-UHFFFAOYSA-N 387.867 4.231 0 40 GIAB C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)[C@H](C)C1 5043619 XYFJGNDRIGZIKX-JXFSHQFZSA-N 396.413 4.397 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 5135059 PMUVKVMTMXOXDY-UHFFFAOYSA-N 396.516 4.035 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(Cl)c1 5272655 FEOSXTPTSPTGIM-UHFFFAOYSA-N 376.243 4.122 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5332792 OSJNPCJLDZUNFM-DYVFJYSZSA-N 388.512 4.206 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC)c(OCC)c1 6207939 BSSATDMTIGKQBI-SFHVURJKSA-N 388.489 4.252 0 40 GIAB COc1ccc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1F 6608364 VBZYHJQBGPGOSA-UHFFFAOYSA-N 381.190 4.346 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 6653431 FLQPXKHJLWWJGI-UHFFFAOYSA-N 386.502 4.247 0 40 GIAB O=c1oc2ccccc2c(O)c1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 6784602 BMPGUVQWVBVTHS-UHFFFAOYSA-N 399.468 4.347 0 40 GIAB Cc1cc(-c2nnc(COC(=O)COc3ccc(Cl)c(C)c3)o2)c(C)o1 7160831 XRFSMEMNXYZNJC-UHFFFAOYSA-N 376.796 4.030 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C 7987221 JHXIOVITSRHAAO-HNNXBMFYSA-N 381.501 4.464 0 40 GIAB COc1ccc(CN(C(=O)c2ccc(OC)c(Br)c2)C2CC2)cc1 8165283 NMQRJJPZMJDVLM-UHFFFAOYSA-N 390.277 4.271 0 40 GIAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1ccc2c(c1)OCCO2 8193482 BDABIBKJWSFDPF-JOCHJYFZSA-N 388.423 4.238 0 40 GIAB C[C@H](O)CNCc1cc(Br)ccc1OCc1ccccc1Cl 8497940 GMFDBVJPPKFKDQ-LBPRGKRZSA-N 384.701 4.152 0 40 GIAB COc1ccc([C@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1 8613319 VMKINPWEXWCFBE-QHCPKHFHSA-N 396.531 4.034 0 40 GIAB O=C(C[C@H]1Nc2ccccc2OC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9096651 LYBLGMMIBKYOQF-CYBMUJFWSA-N 384.741 4.087 0 40 GIAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)NCc1cccc(Cl)c1 9219044 KHPMNVFKSFUJNO-UHFFFAOYSA-N 381.278 4.413 0 40 GIAB O=C(COc1ccccc1)n1nc(-c2cccs2)nc1NCc1cccs1 9667666 BVCCPGJIXPWTER-UHFFFAOYSA-N 396.497 4.399 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(C)nc2c1cnn2C(C)C 10967926 BGQLYSGTAUGRER-UHFFFAOYSA-N 396.491 4.000 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)o1 11841631 RBQDMCUEXGGETR-UHFFFAOYSA-N 394.349 4.446 0 40 GIAB COc1ccc(C(=O)NC2(c3ccccc3)CCCC2)cc1Cn1cccn1 12143053 VDYWASYMWXUHMH-UHFFFAOYSA-N 375.472 4.139 0 40 GIAB Cc1c(C(=O)Nc2nnc(C3CC3)s2)cnn1-c1cccc(C(F)(F)F)c1 12796952 UJPIJHGWFFRJSH-UHFFFAOYSA-N 393.394 4.181 0 40 GIAB CN(Cc1ccccc1Br)[C@H](C(=O)NC1CC1)c1ccc(F)cc1 12875041 KSWZKKHRFMEUSE-SFHVURJKSA-N 391.284 4.040 0 40 GIAB Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 12977745 BTGLJWSVMKTJPE-ZNKOEICNSA-N 380.532 4.449 0 40 GIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H]1CCc2ccccc21 14683050 BLIFNTSWCQDPKH-GOTSBHOMSA-N 384.479 4.352 0 40 GIAB C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)c1ccc(Br)cc1 16295109 HJYXQPDBPURYAM-LLVKDONJSA-N 395.326 4.304 0 40 GIAB NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CC2CCCC2)C1 19344577 NWIFDSKJHJVOMR-HSZRJFAPSA-N 396.556 4.242 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(C(F)F)c4c(C)noc4n3)C2)o1 19564010 PNXCGCLYYXOGIC-GFCCVEGCSA-N 390.390 4.093 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@@H]3C=CCC3)cc2N1 19574694 AUDNGWRQGZVVMW-RRCSTGOVSA-N 382.430 4.210 0 40 GIAB Cc1cc(C)n(C2CCN(Cc3c(C)nn(-c4ccccc4C)c3C)CC2)n1 19659221 PRBJABAMCRFJKA-UHFFFAOYSA-N 377.536 4.448 0 40 GIAB COc1ccccc1OCc1cc([C@H]2CCN(CCCc3ccccc3)C2)n[nH]1 19696396 DHZYQEOSTBKWMS-FQEVSTJZSA-N 391.515 4.419 0 40 GIAB COc1ccccc1-c1nnc(CSc2nnc(Cc3ccccc3)o2)o1 19929042 OMSFCYWQXSYIRO-UHFFFAOYSA-N 380.429 4.011 0 40 GIAB CCc1ccc(OCC(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1 20143903 WKVFJKABJCSZBJ-UHFFFAOYSA-N 381.428 4.027 0 40 GIAB CCOc1ccc(-c2c(C)sc3ncnc(N4CCC[C@H]4C(=O)O)c23)cc1 20318142 KYHJSOJHBNOPFA-HNNXBMFYSA-N 383.473 4.119 0 40 GIAB CN(C(=O)COc1ccccc1-c1nc(-c2ccccc2)no1)c1ccccc1 21524639 MYEJYHYGXNJDKP-UHFFFAOYSA-N 385.423 4.445 0 40 GIAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)CC(C)C)ccc3o2)c1 21579629 ZNRCMNCOEJLPON-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB CN(C)[C@@H](CNC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccccc1 21869884 VTLZMNYBYSPISE-NRFANRHFSA-N 380.463 4.437 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2ccc(OC)cc2)c(=O)c2cc(Cl)ccc21 22235020 PFCDTISFEHFNEU-CYBMUJFWSA-N 384.863 4.174 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(Cl)ccn3)n2)c1 22579085 KGPWMPZLRJMCJS-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB O=C(NCc1cccnc1-n1cccn1)c1cc2c(s1)-c1ccccc1CC2 24791798 KSHGIJUMBNXZAQ-UHFFFAOYSA-N 386.480 4.024 0 40 GIAB CC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)NC1CCCCC1 27789706 FQVRCABPGOODBH-UHFFFAOYSA-N 383.517 4.196 0 40 GIAB Nn1c(SCc2csc(-c3cccs3)n2)nnc1-c1cccs1 32668374 VSAYHDIRUQRHOD-UHFFFAOYSA-N 377.545 4.198 0 40 GIAB C[C@@H]1CN(Cc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)C[C@@H](C)O1 32824656 HVGKRNDSFDDAPP-IAGOWNOFSA-N 375.472 4.096 0 40 GIAB COc1ccc(F)cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1 32899365 YQPYDAGBTPGIFG-UHFFFAOYSA-N 391.395 4.366 0 40 GIAB Cc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(F)c(Cl)c4)no3)n2)cc1 33300384 XILHNEWATQJFBR-UHFFFAOYSA-N 382.782 4.050 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCC[C@H](C)C3)c(O)n2n1 36104764 RBVJPJMIIFVZRB-MEDUHNTESA-N 392.475 4.158 0 40 GIAB O=C(Nc1cccnc1Oc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2F)C1 36759599 WRBFLJRAFYJEFY-OAHLLOKOSA-N 391.402 4.005 0 40 GIAB CC[C@](C)(CNC(=O)Nc1ccc(SC2CCCC2)cc1)N1CCOCC1 40105009 DEMPLNRYRONKPT-OAQYLSRUSA-N 391.581 4.344 0 40 GIAB O=C(CCC1CCCC1)Nc1nn2c(-c3ccc(Cl)cc3)nnc2s1 41076509 CGQAXQIXPYSURS-UHFFFAOYSA-N 375.885 4.415 0 40 GIAB CC[C@H](NC(=O)c1ccc(Cn2ccnc2C)cc1)c1ccc(OC)c(OC)c1 44856877 JLVFEGCWUHSHBE-FQEVSTJZSA-N 393.487 4.138 0 40 GIAB COc1cc(CCC(=O)N2CCn3cccc3[C@H]2c2ccccc2)cc(OC)c1 45249405 ABIPLCUBBGQEPZ-XMMPIXPASA-N 390.483 4.070 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 45824069 XDHNMCCKJYKKAY-VBKZILBWSA-N 381.428 4.285 0 40 GIAB Cc1nn(-c2ccc(C(=O)N[C@H](C)c3ccncc3)cc2)c(C)c1Br 46145307 YYUHUPAQMNHJBK-GFCCVEGCSA-N 399.292 4.138 0 40 GIAB O=c1c(Cl)c(NCc2cccnc2OC2CCCC2)cnn1-c1ccccc1 48332528 WUBAPTRGMYKWQK-UHFFFAOYSA-N 396.878 4.214 0 40 GIAB CC(=O)Nc1cccc(Nc2nnc(Sc3cnc4ccccc4n3)s2)c1 48374516 UWIQGDQQMCKNOE-UHFFFAOYSA-N 394.485 4.335 0 40 GIAB CC(C)c1nnc(C2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)o1 49377172 YFDUBMTZBILZOA-UHFFFAOYSA-N 396.413 4.030 0 40 GIAB CCOc1ccc(C2(CNC(=O)N3CC[C@H]3c3ccccc3)CCOCC2)cc1 56952458 FMEBZONAUFJMQF-QFIPXVFZSA-N 394.515 4.290 0 40 GIAB CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1 65242642 AMOHPWNGNPCUEH-UHFFFAOYSA-N 376.456 4.466 0 40 GIAB Cc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)c(C)c1 67285108 OPBMCGCGGNPTHX-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1nc2ccccc2s1 70932168 ODNGMJZVVGSKTN-UHFFFAOYSA-N 392.484 4.084 0 40 GIAB CC[C@]1(C)CCCN(C(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)C1 78947296 ZTDZLLHENIKBCT-HXUWFJFHSA-N 388.537 4.045 0 40 GIAB O=C(Nc1cccc(COc2cccc(F)c2)c1)N1CC[C@H](CN2CCCC2)C1 89780542 KXRGJIJRCNJQMP-LJQANCHMSA-N 397.494 4.354 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCC(O)(c1cccs1)c1cccs1 90617136 WLWUPIURMCNGFE-UHFFFAOYSA-N 393.917 4.138 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3ccc(-n4cncn4)c(F)c3)sc2C)s1 95961536 JAHDXHXFOPFUHF-UHFFFAOYSA-N 399.476 4.461 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ncccc1C(F)(F)F 95983264 YGPZVOKOEAPJSC-UHFFFAOYSA-N 391.374 4.411 0 40 GIAB COC(=O)c1nn(-c2ccc(C)c(Cl)c2)c2c1Cc1cc(OC)c(OC)cc1-2 96193750 IHBZPEBIEGBFRP-UHFFFAOYSA-N 398.846 4.209 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)CC(C)C)CC2)c2ccccc21 96242351 MENBAMGFRZTHFS-LJQANCHMSA-N 384.564 4.339 0 40 GIAB CC[C@@](Br)([C@@H](O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC 96521625 HDRXAEGQRPGRFR-ROUUACIJSA-N 397.334 4.323 0 40 GIAB CCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccccc2)no1 98211268 LPBPGHAYQBZLFQ-UHFFFAOYSA-N 388.427 4.243 0 40 GIAB Cc1ccccc1-n1cccc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O 100332181 FCGRQVBCJFKMTE-CPNJWEJPSA-N 375.403 4.018 0 40 GIAB Cc1cccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c1C 113961140 YEGFOEFPXRSINF-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cccc(C)c3C)n2)cc1 219311818 UGCPLGUIGODFAI-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223284588 XYOQFAJGZMBUFY-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CC1(C)CCc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2O1 223658205 LGQHBGGCHKBSGU-UHFFFAOYSA-N 396.306 4.354 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223756224 SWUOHWGQDQXDJC-LJQANCHMSA-N 378.516 4.014 0 40 GIAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224655830 UAPVDCJATVDBQE-IBGZPJMESA-N 396.597 4.182 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCCc2ccccc2Cl)c1 225542257 OTGDAGLZRIQQQL-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3F)CCCC2)ccc1OC 225681488 GTADCBAMCCNPCL-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB Cc1ccc(C)c(NC(=O)CCNC(=O)c2ccc3sc(Cl)nc3c2)c1 225979559 XNKFGRVQYBOVGC-UHFFFAOYSA-N 387.892 4.325 0 40 GIAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)NC1CCCC1 226005549 GSVYQBRAQAFUIQ-UHFFFAOYSA-N 397.548 4.488 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@@H]2CCN(Cc3ccc4cc[nH]c4c3)C2)ncn1 257230447 GCJNRSZUBQRUKN-SFHVURJKSA-N 387.487 4.294 0 40 GIAB Clc1ccccc1CN1CCC[C@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306129531 IGDOXSAZJOKTPI-SFHVURJKSA-N 395.938 4.363 0 40 GIAB COc1ccc(F)cc1-c1ccc2nc([C@@H]3CCCN(C4CCC4)C3)nn2c1 306136367 PRJHNBLRWULAFM-MRXNPFEDSA-N 380.467 4.276 0 40 GIAB O=C(c1ccco1)N1CCC[C@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306137154 QMXJXHNVLQXPHC-HNNXBMFYSA-N 378.457 4.071 0 40 GIAB CCOC(=O)c1cc(OC(=O)c2cccc3ccccc23)n(-c2ccccc2)n1 408529538 MFLAYSROQHDDPE-UHFFFAOYSA-N 386.407 4.421 0 40 GIAB CC(C)NC(=S)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408977572 IZNLLPDHIQXHBA-UHFFFAOYSA-N 376.489 4.315 0 40 GIAB COc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c2c(OC)cccc12 409076506 AHEJQRUJMIWYHI-LGMDPLHJSA-N 380.444 4.082 0 40 GIAB O=C1S[C@H](Cc2cc3c(cc2Cl)OCO3)C(=O)N1Cc1ccc(F)cc1 409142155 RKZGYEFNFGKJGJ-MRXNPFEDSA-N 393.823 4.015 0 40 GIAB O=C1NCCc2c(NC(=O)[C@@H]3C[C@@H]3c3cc(Cl)cc(Cl)c3)cccc21 562716512 OTYVFWGZSMMXFB-HZPDHXFCSA-N 375.255 4.022 0 40 GIAB O=C(NCc1ccc(OC2CCCC2)nc1)N1CCCO[C@@H](c2ccccc2)C1 591824861 YPAHDSVFCOHZID-OAQYLSRUSA-N 395.503 4.076 0 40 GIAB CCn1nc(C)c(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)c1C 1615121901 PEYLSTHOCBUSCW-HSZRJFAPSA-N 398.526 4.323 0 40 GIAB O=S(=O)(NC[C@H](Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1102511 ZLTYBEKAYYHILM-FQEVSTJZSA-N 386.904 4.472 0 40 GIAB aggregator Fc1ccccc1[C@@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@H]2c1ccncc1 2252695 UZOSEJFWWQLLFO-YADHBBJMSA-N 397.413 4.372 0 40 GIAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 2415317 ZWYDAGKOINYTGP-KDYSTLNUSA-N 390.464 4.086 0 40 GIAB COc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2532758 KAXZMTYNLCLANI-UHFFFAOYSA-N 395.381 4.195 0 40 GIAB CC(C)N(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1 2657699 HKCLSTWHDXDIRW-OUKQBFOZSA-N 380.469 4.294 0 40 GIAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)NCc1ccco1 3252673 YKOBINWQDBSWAX-UHFFFAOYSA-N 384.240 4.274 0 40 GIAB O=C(COC(=O)c1cccnc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 3301910 QNJVPZDIOYURHD-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB COc1cccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1 4070374 HMTVPTNYYMWPQV-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cccc(C)c1C 4501731 PCEIFJNUIQAOOC-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)C(C)C)c2ncnn21 4816895 QVURJCCWWFNMPC-OALUTQOASA-N 376.460 4.010 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1F)OCCO3 4849585 ZOYLMVVKDGJAOP-UHFFFAOYSA-N 398.459 4.438 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C)cc1 5249543 SVBIBOMXQKKOGT-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O 5304192 DJUUYHZGIWVFNQ-UHFFFAOYSA-N 397.478 4.107 0 40 GIAB O=C(Nc1ccccc1Cl)C1CCC(Cn2cnc3ccccc3c2=O)CC1 5322699 CCHLSNDAGMQSMP-UHFFFAOYSA-N 395.890 4.495 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1 5571698 CTUNMRDKNNLHNT-UHFFFAOYSA-N 383.698 4.158 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c1Cl 5937676 SXTMFDXTTLHWDG-UHFFFAOYSA-N 399.299 4.433 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1SCC(=O)N1CCCC1 5958664 GPMHRFOUTXEEEG-UHFFFAOYSA-N 392.883 4.446 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc(OCC(C)C)c3)cc2)CC1 6517654 FJIIAWRSMBQUQC-UHFFFAOYSA-N 381.520 4.116 0 40 GIAB COc1ccc(OC)c(COC(=O)c2cccc(NC(=O)c3cccs3)c2)c1 7087910 YUILUIOFGXUNFO-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N[C@@H]1CCOc2ccccc21 7216781 VAJRYUOYQAIPPP-CQSZACIVSA-N 396.668 4.121 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1C1CC1 7618245 ICQFTVUEPCYODY-UHFFFAOYSA-N 392.528 4.497 0 40 GIAB C[C@H](c1nnc(-c2cccs2)o1)N1CCC(C(=O)Nc2ccccc2)CC1 8004434 QSSKTIKNRSBKCV-CQSZACIVSA-N 382.489 4.210 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N3CCCCCC3)n2C(C)C)cc1 8131294 IRPIDQJXYBUNJY-UHFFFAOYSA-N 388.537 4.029 0 40 GIAB COc1cc(-c2nnc(SCc3cccc(F)c3)o2)cc(OC)c1OC 8231822 PHDVWZQUZLZFOM-UHFFFAOYSA-N 376.409 4.194 0 40 GIAB CCOc1cc(CN[C@H](CC)CO)cc(Cl)c1OCc1ccccc1F 8327043 IHYFIERXHWKXRY-MRXNPFEDSA-N 381.875 4.317 0 40 GIAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8369095 AUWMVPWRNXSVRG-UWJYYQICSA-N 399.874 4.169 0 40 GIAB CCOc1ccc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 8413011 QURQHIULYSJDKG-UHFFFAOYSA-N 381.259 4.103 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)on2)cc1 8574600 PCMGDONSPULVDD-UHFFFAOYSA-N 391.456 4.166 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc21 8840581 WFOSUCJVCQZFEK-UHFFFAOYSA-N 386.517 4.300 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccnc2)N1c1nccs1 9328204 AXZYMFIOEAUNKQ-OAHLLOKOSA-N 395.827 4.048 0 40 GIAB COc1ccc(CCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1OC 11180484 JOMXWBNRJCGJEP-UHFFFAOYSA-N 394.427 4.120 0 40 GIAB OC1(Cn2c(C(F)(F)F)cc3cccnc32)CCN(Cc2ccccc2)CC1 12132408 KGTSVFYRRSYEDL-UHFFFAOYSA-N 389.421 4.082 0 40 GIAB CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCN(Cc1ccccc1)CC2 12142300 NFXUUBIVNDIXQV-UHFFFAOYSA-N 387.527 4.454 0 40 GIAB Cc1ccc2nc(C)c(NC(=O)C(c3ccccc3)c3ccccc3)c(=O)n2c1 12180769 BIMXAIXASIUZFT-UHFFFAOYSA-N 383.451 4.082 0 40 GIAB CC[C@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1cc(C)ccc1C 12239713 BPCOLHBZMVCFPA-GOSISDBHSA-N 385.577 4.268 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1OCC 12601840 UYSBXDABJRBIOA-GOSISDBHSA-N 379.460 4.338 0 40 GIAB CC(C)[C@H](NC(=O)c1cnc2c(cnn2C(C)C)c1)c1nc2ccccc2[nH]1 12629076 FZYOPQDHLQSOEG-SFHVURJKSA-N 376.464 4.016 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2ccc(Br)cc2C)c1 12790127 HPDWYGKSOFFXRS-UHFFFAOYSA-N 393.306 4.447 0 40 GIAB CC[C@H]1c2ccsc2CCN1S(=O)(=O)c1cccc(Br)c1 12898999 FMFICVJUOKZCET-AWEZNQCLSA-N 386.336 4.209 0 40 GIAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cc(Cl)ccc1Cl 13072170 ABEONGSYFMQJEJ-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1(C)C 14198742 MYCWWQMJQICQQQ-WMZOPIPTSA-N 396.487 4.082 0 40 GIAB O=C(N[C@@H](C(=O)O)C1CCSCC1)OCC1c2ccccc2-c2ccccc21 15446441 NPKJCPWNBVSWNS-HXUWFJFHSA-N 397.496 4.122 0 40 GIAB COc1ccc(-c2nc(CNC(=O)[C@H](C)Oc3ccccc3F)cs2)cc1 15832694 DVLFTAWBIKCTID-ZDUSSCGKSA-N 386.448 4.042 0 40 GIAB COc1ccc(OC)c(CNc2ncc(-c3ccncc3)c(-c3ccco3)n2)c1 19551727 AFKWQCWSQITTCA-UHFFFAOYSA-N 388.427 4.428 0 40 GIAB Cc1csc([C@H](Cc2ccsc2)NC(=O)CCCn2nc(C)cc2C)n1 19574158 MJTWKGHLFGYYLN-KRWDZBQOSA-N 388.562 4.207 0 40 GIAB CNc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19691322 GPXWGDHISWUXEI-UHFFFAOYSA-N 385.511 4.276 0 40 GIAB OC1=Nc2ccccc2CC[C@@H]1Sc1nnc(-c2ccncc2)n1C1CC1 20745646 YHJSONASZHZWTB-KRWDZBQOSA-N 377.473 4.370 0 40 GIAB Cc1cccn2c(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)c(-c3ccccc3)nc12 21832248 SLMPBXCJLYPULW-IBGZPJMESA-N 397.434 4.030 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cc1NC(=O)c1ccco1 22389342 GOXOUJDBZUHETH-UHFFFAOYSA-N 390.443 4.088 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)CCc3c[nH]c4ccccc34)sc2c1 22501659 BPJXRLHZSKYIMC-UHFFFAOYSA-N 378.457 4.307 0 40 GIAB CCc1ccc([C@H](NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c2cccs2)cc1 23057357 KPWLFEAOUXPYJE-CTNGQTDRSA-N 391.492 4.298 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1nonc1-c1ccc(F)cc1 27664728 VDZKAEZFIHJWBD-UHFFFAOYSA-N 382.178 4.200 0 40 GIAB CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1Br 27978369 OFTWZPLUOVXDKI-HNNXBMFYSA-N 392.249 4.282 0 40 GIAB CCOc1ccc([C@H](NC(=O)c2cnc3onc(C)c3c2)C(C)C)cc1OCC 30948735 OZCZBLJJOAULHU-HXUWFJFHSA-N 397.475 4.456 0 40 GIAB CC(=O)N[C@H](C)CCc1ccc(C(=O)CSc2ncnc3ccsc23)cc1 32778371 ZRRXIPJJMQWVDZ-CYBMUJFWSA-N 399.541 4.124 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)Oc1ccccc1N1C(=O)CCC1=O 32832546 SLRZZAGAKYWUND-UHFFFAOYSA-N 399.402 4.388 0 40 GIAB O=C(c1ccc(I)cc1)N1CCC[C@@H]1c1ccsc1 32931112 XQPKEAHIIFHUGE-CQSZACIVSA-N 383.254 4.330 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 32986486 UTKOVTGJSFJTJY-MRESUBBGSA-N 386.561 4.133 0 40 GIAB C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(c1ccccc1)c1ccccc1 33178173 XVYNHNNVMOVTJQ-HNNXBMFYSA-N 387.405 4.239 0 40 GIAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Cl)c(Cl)c1 33763108 QKNNJOZSNRWRGG-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB O=C(Nc1cnc2ccccc2c1)C1CCN(C(=O)CCc2ccccc2)CC1 36392960 TYDXHLHGINZZDS-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)c(OC)c1 36740524 RVPKUVHEYKQTIU-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB CCCn1cc(-c2nc(-c3ccc(OC)cc3OC)no2)c(=O)c2ccccc21 38653009 DHEOIGZNNZDVFY-UHFFFAOYSA-N 391.427 4.146 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)c(F)c2)c1 40268090 MFLUHFYNRHKNOS-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(OCCC(=O)O)cc1 44025728 YLLHJVLRXUVEAN-XNTDXEJSSA-N 384.819 4.048 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(-n4ccnc4)c3)c12 47514675 QWJOBYPDFKYPMD-UHFFFAOYSA-N 385.383 4.229 0 40 GIAB O=C(NCCc1ccc(F)cc1)NC1(c2ccc(Br)cc2)CC1 48310334 SLBLHRDCGBKGKV-UHFFFAOYSA-N 377.257 4.119 0 40 GIAB CCOc1ccccc1Nc1c(C(=O)N2CCCC2)cnc2nc(C)ccc12 49004617 BNFQKLJQNULKQR-UHFFFAOYSA-N 376.460 4.317 0 40 GIAB CC(=O)Nc1ccc(F)c(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1 52953002 JFRQYTHITIUJHD-UHFFFAOYSA-N 397.431 4.363 0 40 GIAB O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCCO2 57449357 NCEOHKZBNSYXHF-UHFFFAOYSA-N 388.467 4.166 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)C12CCCC2 71283851 SSKJLLKWKFYBLW-FQEVSTJZSA-N 377.488 4.373 0 40 GIAB CCn1ncc(CN2CCC[C@H]2c2cccc(Nc3ncccc3C)n2)c1C 72375400 OFXUILIYIULMSY-FQEVSTJZSA-N 376.508 4.391 0 40 GIAB C[C@H](NC(=O)c1ccc(Br)cc1)[C@H](O)c1c(F)cccc1Cl 78994892 IZGJUUZUMSOGJW-VFZGTOFNSA-N 386.648 4.094 0 40 GIAB CCc1ccsc1CNC(=O)CCc1ccc(OC)c(Br)c1 79070281 NDKGOWVRUNPRIX-UHFFFAOYSA-N 382.323 4.331 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)ccc1O 79489137 UUJOFICJRKXZPN-GOSISDBHSA-N 385.420 4.150 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1SC1CCCC1 84691718 OLMDWVKQGGUUMU-HUUCEWRRSA-N 376.522 4.063 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCCC2)N(CC1CC1)c1cccnc1 89794045 YWGBMWAVVFLBIR-UHFFFAOYSA-N 390.462 4.342 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)N(CC)Cc1nc(-c2cccs2)no1 95482361 YDUNTOPGBDAYLM-OAHLLOKOSA-N 385.489 4.313 0 40 GIAB O=[S@](Cc1cc(Cl)c2c(c1)OCCO2)Cc1ccc(F)cc1Cl 95948448 BWFKCACTCRHMAU-QHCPKHFHSA-N 375.248 4.353 0 40 GIAB CC(C)c1sc(Br)nc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 96118779 MDUKJUCIQOMHRM-VIFPVBQESA-N 393.310 4.396 0 40 GIAB CN(C)C(=O)n1c(C(=O)N2CCCCC2)cc2c1c1ccccc1n2CC1CC1 96146522 QTQIDYOBKNRYSE-UHFFFAOYSA-N 392.503 4.162 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1C 100401564 UBRCUWCTWKSDST-HLIPFELVSA-N 398.528 4.023 0 40 GIAB Cn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)sc2cc3c(cc21)OCCO3 100911687 STXGBCXAXRBWOT-LSDHQDQOSA-N 382.485 4.050 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCCOc1ccccc1 102840530 MSVRQQHIAWVVGN-JZFKGDSASA-N 392.337 4.306 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222744726 WJGDIIIVWIXRIW-CYBMUJFWSA-N 379.287 4.047 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 223003358 NXRKODGVTSUYPM-FQEVSTJZSA-N 393.487 4.478 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)c1cnc2sc3c(n2c1=O)CCCC3 223043528 NFJIHLAZSZUMDZ-UHFFFAOYSA-N 394.283 4.194 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223178806 ZQPWMSSMUVAEMZ-FQEVSTJZSA-N 384.495 4.090 0 40 GIAB Cc1nc(NC(=S)NCC2(c3ccccc3)CCOCC2)ccc1Cl 224010660 CIAMVFIWVOXFMB-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224207174 DUHZPLJIAICECV-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225050937 VOCVJPBTKRGROA-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225091034 AHTQBFSJBCGMHY-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB O=C(COc1cccc(F)c1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257245880 IRMIZONALJXAHJ-FQEVSTJZSA-N 398.409 4.286 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]2C1 408681413 JHEPQGUJVHIYEF-RBUKOAKNSA-N 394.858 4.438 0 40 GIAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 409058041 RZOAKBDMUIOZHZ-BOPFTXTBSA-N 385.441 4.262 0 40 GIAB CCOC(=O)COc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1OCC 409108226 SMZUWLXBVMOLEL-UNOMPAQXSA-N 399.468 4.113 0 40 GIAB Oc1nncc(NCCOc2ccc3cc(Br)ccc3c2)c1Cl 517950694 VWKMDYPMEMCVOJ-UHFFFAOYSA-N 394.656 4.242 0 40 GIAB Cc1cnc(N=c2cncc(C3CCN(Cc4ccccc4Cl)CC3)[nH]2)s1 585262723 YWMSPIGJJDBGRL-UHFFFAOYSA-N 399.951 4.440 0 40 GIAB Cc1cc(OCC2(O)CCN(Cc3ccc4nc[nH]c4c3)CC2)cc(C)c1Cl 585271163 SGOVHIBYPOMOFN-UHFFFAOYSA-N 399.922 4.239 0 40 GIAB COc1ccc(-c2ccnc(NC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)n2)cc1 622913240 RBVXGDUZZALGRJ-HUUCEWRRSA-N 379.382 4.459 0 40 GIAB COc1cccc(Cn2ccc3ccc(NC(=O)N4CC5(CCCO5)C4)cc32)c1 626466086 INXUOZQTGMIJHJ-UHFFFAOYSA-N 391.471 4.095 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@H](C)Cc2ccc(Cl)cc2Cl)c1 1545064436 BUOOQESLCVUNNK-LLVKDONJSA-N 393.270 4.185 0 40 GIAB OC[C@H](Nc1ncnc2sc3c(c12)CCC3)c1cccc(C(F)(F)F)c1 1612753902 WPTKJRVIQBABOZ-ZDUSSCGKSA-N 379.407 4.344 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615123785 VIKJRXBRDNMHIA-HSZRJFAPSA-N 382.479 4.498 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)s1 1663235800 HOLZJYKXSVKLEP-INIZCTEOSA-N 393.917 4.080 0 40 GIAB Cc1oncc1CN1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 2086896701 QLDFMSJFGVRERM-UHFFFAOYSA-N 385.471 4.368 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1cc2nc(C(F)F)cc(C(F)F)n2n1 652687 CCGCZIIPFXUBTB-UHFFFAOYSA-N 386.736 4.188 0 40 GIAB CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)OCO2 941447 LLKIZGBCWPSDQG-FPYGCLRLSA-N 390.233 4.228 0 40 GIAB COc1cccc(CN2C(=O)[C@H]3CCCN3c3ccc(C(F)(F)F)cc32)c1 1385117 YUGLTJPZKUHVQB-QGZVFWFLSA-N 376.378 4.230 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)OCc1ccccc1 1703550 NMHJRQVANBOHJR-UHFFFAOYSA-N 388.489 4.046 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 2088351 NFRJUVNFBKAFLS-XZJROXQQSA-N 396.413 4.080 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)C1 2285458 QWCLPZIFASDSHG-OAHLLOKOSA-N 392.528 4.305 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1C 2919626 ZCRVTCZWHWAZDP-SJORKVTESA-N 384.281 4.199 0 40 GIAB COc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3ccccc3)oc12 2951363 VTNSMMKDZDQLCB-QOCHGBHMSA-N 377.425 4.383 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1 3316789 BYROFWNGZMAXLW-NSHDSACASA-N 380.238 4.351 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3431889 CDPYXYNFDINFGU-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB Cc1cc(I)ccc1NC(=O)c1ccc2ccccc2n1 3432195 KTBIDYULWGDLKJ-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc(C)c1C 3617782 RVZMWCHOQJGQNZ-UHFFFAOYSA-N 396.921 4.322 0 40 GIAB C[C@H]1Oc2ccccc2C=C1/C=C/[C@@]12NC(=O)CCN1c1ccccc1C2(C)C 3999954 AVPZXSGAQAKXEK-NISUTKKGSA-N 386.495 4.421 0 40 GIAB biogenic CCCSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC 4059333 MVLJPFFYBWUYLH-UHFFFAOYSA-N 396.516 4.016 0 40 GIAB COc1ccc(-n2nnc3c(SCc4ccccc4Cl)ncnc32)cc1 4166777 JBXPARDTDFTWRN-UHFFFAOYSA-N 383.864 4.165 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@@H]3Cc4ccc(C)cc4C(=O)O3)s2)cc1 4292106 SYRWOXOMVCMOOI-IBGZPJMESA-N 392.480 4.071 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4ccncc4)nn3)sc2c1 4392023 XSMLFXGUADVPNW-UHFFFAOYSA-N 393.497 4.188 0 40 GIAB COc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)N[C@H]1CCCc2ccccc21 4580964 UKYFCUVLEJEEQF-UGSOOPFHSA-N 387.863 4.088 0 40 GIAB CC(=O)Oc1ccc(C2(OC(C)=O)c3ccccc3C(=O)c3ccccc32)cc1 4683137 PBEIRGFZERYQIM-UHFFFAOYSA-N 386.403 4.011 0 40 GIAB CN(C(=O)c1ccc(Cl)nc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 4948914 LWAXDVVBVHYRKL-LJQANCHMSA-N 377.271 4.499 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1F 4973821 FMHAZTZYIXRWNB-UHFFFAOYSA-N 393.418 4.195 0 40 GIAB C[C@H](NC(=O)COC(=O)CCCc1nc2ccccc2s1)c1ccccc1 5213065 GZJKILYPBAYGDR-HNNXBMFYSA-N 382.485 4.040 0 40 GIAB Cc1cccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)c1 5321403 IRRRJEPFSZGFIG-UHFFFAOYSA-N 397.544 4.018 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(N)=O)C1 5902949 BXHHJUQEWCOKAT-JTQLQIEISA-N 391.924 4.299 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)NC(c1ccccc1)c1ccccc1 6098242 FBTSQVUPQPICIQ-UHFFFAOYSA-N 392.528 4.002 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccco2)c1 6263875 QFQNWSDHFPYQQP-VQHVLOKHSA-N 391.880 4.198 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)c(C)c2c1 6552033 HMPPWYIDZBUVAY-HNNXBMFYSA-N 395.455 4.044 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(O[C@H](C)CC)cc2)C1=O 6650168 LHZZBGIJMVMXCU-MTOJCTJASA-N 391.489 4.244 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1 6812342 YEIXXBKDJBLVDK-KRWDZBQOSA-N 379.460 4.250 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)ccc1OC 6960348 ROTICPAGLWOZCQ-XMHGGMMESA-N 383.469 4.373 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 7289972 GLKDDJNAHNQLGQ-UHFFFAOYSA-N 387.461 4.109 0 40 GIAB Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)c1 7594106 BVWLUOWDEKGLFH-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB O=C1Cc2cc(C(=O)CSc3nc4ccccc4n3-c3ccccc3)ccc2N1 7901268 YOSMECFBLKZROB-UHFFFAOYSA-N 399.475 4.495 0 40 GIAB O=C(Nc1n[nH]c(-c2ccc(F)cc2)n1)C1c2ccccc2Oc2ccccc21 8116579 OKGQKQAATGHEDF-UHFFFAOYSA-N 386.386 4.487 0 40 GIAB COc1ccc(-c2noc(CSc3ncnc4sccc34)n2)cc1OC 8131401 ZOABQHSLHZTMMV-UHFFFAOYSA-N 386.458 4.051 0 40 GIAB COc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc(C)cc2)n2ccccc12 9316666 QXWFWSYKZYANKV-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 10330484 XUIIHKKWHFGNLF-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1C 10334506 UCKCJDICCZZXID-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1Cc1ccccc1 10382962 FWMKIOKVKWGWLX-UHFFFAOYSA-N 375.428 4.029 0 40 GIAB O[C@@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc(NC2CC2)s1 10665820 BVINTYZDNSCKGC-KRWDZBQOSA-N 399.541 4.311 0 40 GIAB COc1ccc(NC(=O)c2cc3nc(N(C)C)n(-c4ccccc4)c3s2)cc1 12544353 YIYVFTKLGGBZMO-UHFFFAOYSA-N 392.484 4.414 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1 12553707 MXCLIXUFXLODMC-XMMPIXPASA-N 398.510 4.117 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1cccc(F)c1 12627352 TUROHKKXYQXNSP-YYAZDPENSA-N 381.495 4.371 0 40 GIAB Cc1sc2nc(-c3cccnc3)nc(NC3CCN(C4CC4)CC3)c2c1C 14199291 HDIKLUOEIQGYFU-UHFFFAOYSA-N 379.533 4.409 0 40 GIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C2CCCCC2)cc1 14933618 PKECNGFAIBUBIZ-UHFFFAOYSA-N 375.472 4.243 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C[C@H](C)O1 17324626 IVXBLUWYWJEHJM-GJZGRUSLSA-N 381.501 4.105 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccccc1Cl 18247076 WPPFWYLCSNIEAY-IYBDPMFKSA-N 383.831 4.239 0 40 GIAB Cc1ccn2cc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)nc2c1 19683555 UIHVAEQHPCLKQX-UHFFFAOYSA-N 399.476 4.178 0 40 GIAB Oc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19841974 SAQVRKZGWOHXKY-UHFFFAOYSA-N 388.536 4.475 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4cccc(F)c4)c(=O)n23)cc1 20768071 MXKDWYJHZIGWOW-UHFFFAOYSA-N 379.416 4.123 0 40 GIAB COc1cc(OC)c(NC(=O)CCc2c(C)nn(CC(C)C)c2C)cc1Cl 22067779 NCCHBRADYLREKV-UHFFFAOYSA-N 393.915 4.398 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(C)C2CCCCC2)cc1 22509085 UNNFJIZDXSTMJV-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 25716521 UBNPBPAKFDEVKB-HKUYNNGSSA-N 388.508 4.006 0 40 GIAB CC[C@H](C)C(=O)O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 31543310 VXDSGTRNDFHIJB-CGDGMRKMSA-N 392.536 4.029 0 40 GIAB biogenic,in-vitro COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1OCc1ccncc1 32832285 VMNSCAKIVWFSKI-UHFFFAOYSA-N 392.455 4.304 0 40 GIAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@H](C)c1ccccc1C 32908159 XUGYXNFVASEUPC-CYBMUJFWSA-N 383.517 4.143 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)cc1Cl 33063940 XDWIUGWCTALJPL-UHFFFAOYSA-N 388.876 4.062 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)cc1 35292070 GKCKSCZRRVNJKS-UHFFFAOYSA-N 394.500 4.442 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)cc(OC)c1OC 36360461 SRIICODMMRSVLI-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1COc1ccc(Cl)cc1C 36612355 OGILWIAZYGSDBB-YJBOKZPZSA-N 393.892 4.024 0 40 GIAB O=C(/C=C/c1ccc(Br)o1)Nc1ccc(Oc2cnccn2)cc1 40107164 KOWAMDQIODYPGC-SOFGYWHQSA-N 386.205 4.276 0 40 GIAB O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)c1ccc(N2C(=O)CCC2=O)cc1 40118509 BHVCCJQDHJTXLA-QFIPXVFZSA-N 394.446 4.140 0 40 GIAB O=C(CCn1ccc2c(Br)cccc21)N1CCc2ccccc2C1 40283647 APKTWJGYSZYWPK-UHFFFAOYSA-N 383.289 4.379 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1Br 41096644 MEGDQGHZXCTQHE-CYBMUJFWSA-N 380.307 4.206 0 40 GIAB Fc1cccc(CN(CCCn2ccnc2)Cc2ccc(-n3cccn3)cc2)c1 43277729 KMTCCKQWSFFVRJ-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)Nc1ccc2c(c1)OC1(CCCC1)O2 43549669 CQATXEVPJJOUJR-KRWDZBQOSA-N 397.475 4.280 0 40 GIAB O=C(Cc1cccc(F)c1)N1CCC[C@@H]1Cc1ccc(Br)cc1 48374659 CUHOURVIJZQNOT-GOSISDBHSA-N 376.269 4.364 0 40 GIAB CN(C)c1nc2sc(C(=O)N[C@H](c3ccccc3)c3ccccn3)cc2s1 53327147 QLZYNFKFUDJBEM-QGZVFWFLSA-N 394.525 4.338 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(NC(=O)C(C)C)ccc2C)c(Cl)c1 55592093 ZMFCZHRIMOTSHN-UHFFFAOYSA-N 380.897 4.352 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)c1 57426231 LTNWRYPXRQTPMW-UHFFFAOYSA-N 387.530 4.153 0 40 GIAB CCCCS(=O)(=O)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 58087326 DBLQDIKDTHVLOE-UHFFFAOYSA-N 386.311 4.271 0 40 GIAB C[C@@H](CNC(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1)N(C)C 65636900 OZQMBYOIHDKYNJ-LBPRGKRZSA-N 395.272 4.060 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)NCCc1cn2c(n1)CCCC2 69719491 RUCYQGADGQGFFD-SFTDATJTSA-N 380.536 4.130 0 40 GIAB Cc1cc(-c2nnc(NC(=O)C3(c4cccs4)CCCC3)o2)nn1C(C)C 70653062 MPSCJBQWXWFHCR-UHFFFAOYSA-N 385.493 4.334 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2OCC)cc1Cl 72329317 AQFIUNGOFAUNQP-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB CCOc1ccc(NC(=O)CCNC(=O)Cc2coc3c(C)c(C)ccc23)cc1 72427623 FJLLERUQSABSLI-UHFFFAOYSA-N 394.471 4.136 0 40 GIAB CCOC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(CC)Cc1nc(CC)no1 89295389 WKOPWVIWGWBNRG-INIZCTEOSA-N 386.279 4.065 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1 89552988 NJNFIBZFNDCLOE-INIZCTEOSA-N 390.439 4.433 0 40 GIAB C[C@@H](C(=O)NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(C[C@@H]2CCCC2=O)cc1 96113979 XNSUPKAJFXOXLL-HGSOSGBHSA-N 396.575 4.083 0 40 GIAB biogenic Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)cc1 100744797 WHYGDJNWNLUUJO-TYKWCNGQSA-N 388.515 4.413 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C)cc2)cc1 107386182 MGJLNCAVKNHLGN-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB O=S(=O)(CCC(F)(F)F)N1CCS[C@@H](c2ccccc2Cl)CC1 207002290 XWKIOTVTJWLYCJ-CYBMUJFWSA-N 387.876 4.102 0 40 GIAB Cc1nc(-c2cccc(NC(=O)COc3ccnc4c3CCCC4)c2)cs1 207012736 DZSBQKUKUVZQBR-UHFFFAOYSA-N 379.485 4.410 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 219330254 IKJLKCAETDZORI-FQEVSTJZSA-N 385.504 4.227 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 222998966 QYSDTYRYYRYYIO-FQEVSTJZSA-N 380.532 4.261 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1 224166336 XAJQODMGSMHMMP-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COC 224690450 GIEKEZAIQPQHRX-UHFFFAOYSA-N 379.840 4.155 0 40 GIAB O=C(CCc1ccccc1)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225243300 VYJBVKYKEDIRQP-XSFVSMFZSA-N 395.459 4.382 0 40 GIAB COc1cc(C)c(C(=O)NCCCN2CCc3ccccc3C2)cc1C(C)C 225668242 AHNPTDLUGKHUMV-UHFFFAOYSA-N 380.532 4.305 0 40 GIAB CCOc1ccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)cc1 225818717 NZWWFKLTEDBBMB-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCOc1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 225820399 VPCLDOAMALYHFT-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260818216 XXOMUBTYGMDQDR-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB c1csc(-c2ccc3nc([C@H]4CCCN(Cc5nccs5)C4)nn3c2)c1 306136318 PPZJFNMDOLHPJJ-HNNXBMFYSA-N 381.530 4.294 0 40 GIAB CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 408548225 QRLYVPMSAVNNEO-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C(=O)O)o1 408556259 ZVDRYMIXWIAPSK-UHFFFAOYSA-N 393.852 4.114 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2C)ccc1OC 408587995 VSALDMCJHXZIQX-UHFFFAOYSA-N 398.868 4.026 0 40 GIAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1O 409115222 KQFNXBIICALIPL-UHFFFAOYSA-N 383.229 4.316 0 40 GIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)N[C@@H]3CCC(C)(C)C3)C2)cc1 549122372 HZKMRDVQDOYOCU-PKOBYXMFSA-N 386.540 4.117 0 40 GIAB O=C1CC[C@@H](c2cccc(NC(=O)N3[C@H]4C=C(c5ccccc5)C[C@H]3CC4)c2)N1 564430986 SBLNYHFZBZUHRD-VSKRKVRLSA-N 387.483 4.490 0 40 GIAB CC(C)(C)c1nnc(CNC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)s1 572698586 XFZWAROGGNFQEU-HNNXBMFYSA-N 398.536 4.149 0 40 GIAB Cc1nn(C)cc1CCC(=O)N1CCCCCCCc2ccccc2OCC1 643584138 GISCABWQPCTSIR-UHFFFAOYSA-N 383.536 4.075 0 40 GIAB CCn1ncc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c1C 1615160311 YVCNAXOHIQDMLL-JOCHJYFZSA-N 384.499 4.014 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1775975961 RSQBNTNHEYSBPL-HOTGVXAUSA-N 397.828 4.493 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)c(OC)c1OC 783622 KQAGCKSXIIOFAG-AQTBWJFISA-N 389.407 4.210 0 40 GIAB CCc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c2c(C)c(C)sc2n1 1377171 RSYJUGHLLZYGIW-UHFFFAOYSA-N 394.544 4.141 0 40 GIAB COC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 1448015 FVHLRDHVHRPFAY-LLVKDONJSA-N 392.329 4.419 0 40 GIAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 2703520 MIEFVILHSHFFSJ-OAQYLSRUSA-N 398.418 4.337 0 40 GIAB Cc1cc2cc(CCNC(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1C 4032750 ROWJUIOXHPBAJF-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB C[C@H]1CCc2sc(NC(=O)c3ccc(Br)s3)c(C(N)=O)c2C1 4071957 IWPLXSDIRHJFIQ-ZETCQYMHSA-N 399.335 4.048 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CC[C@@H](C)C2 4326485 ZLJXIPIVDYEHIB-SNVBAGLBSA-N 385.514 4.095 0 40 GIAB COc1ccc(-n2c(SCCC(C)C)nc3c(c2=O)SCC3)cc1OC 4358955 PGUCGXAMCOOSDL-UHFFFAOYSA-N 392.546 4.036 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3cccc(C)c3)nc2C)cc1 4392848 GIMPEMRDJCTFQM-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@H](C)CNC(=O)[C@@H](C)OC(=O)[C@@H](CC)CCCC 4428351 BUFBUWAALXANIF-YRXWBPOGSA-N 399.572 4.399 0 40 GIAB CN(C)CCCN1c2ccccc2C[C@@H](C(=O)N2CCCC2)c2ccccc21 5333839 IQLXIBNFEKHNNT-OAQYLSRUSA-N 377.532 4.039 0 40 GIAB O=C1C(=O)N(CN2N=C(c3cccs3)C[C@H]2c2cccs2)c2ccccc21 5424606 AGDROBWXIRWCCH-INIZCTEOSA-N 393.493 4.148 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 5442123 BQKRJDBZBVGIML-UHFFFAOYSA-N 375.424 4.486 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 5579398 PHDXECQJFHSWNM-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc(Cl)c1O 6024869 WDBGNJQGHBICHT-UHFFFAOYSA-N 376.865 4.288 0 40 GIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 6440995 GZXGFEUTZJYWCH-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB CC(C)[C@@H](C)NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 6485985 AGAWBJVRUJNQMH-CYBMUJFWSA-N 379.909 4.289 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 6549816 XKBBEOVVKSMMQI-UHFFFAOYSA-N 392.484 4.078 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccccc1 6576861 FUOOFZYISRPLNL-TUACAJSNSA-N 394.515 4.002 0 40 GIAB CCCn1c(CCc2ccccc2)nnc1SCC(=O)N(C(C)C)C(C)C 6947883 FFQFYZYULBOPTC-UHFFFAOYSA-N 388.581 4.211 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 7279991 RWLMDXXCFXQTNF-UHFFFAOYSA-N 382.504 4.484 0 40 GIAB O=C(COc1ccc2oc3ccccc3c2c1)Nc1ccc2c(c1)OCCO2 7647037 KDXCISGDVVQOSF-UHFFFAOYSA-N 375.380 4.375 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)o1)c1ccc2c(c1)CCCC2 7830750 ZZOJHBFCIYBFBY-CYBMUJFWSA-N 383.473 4.178 0 40 GIAB COCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 8105447 WAJIFFDUXWHBHK-VQHVLOKHSA-N 393.270 4.022 0 40 GIAB CCOc1cc(C(=O)N[C@@H](C)c2cccs2)cc(Br)c1OC 8316121 LUBWTCQWDSHJNZ-JTQLQIEISA-N 384.295 4.409 0 40 GIAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1 8762713 MMTRZCVJKLLGIO-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB Cc1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2cc(C)c(Cl)c(C)c2)o1 8915779 SSMRNDQIPHGPTG-KRWDZBQOSA-N 391.895 4.445 0 40 GIAB CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21 9355211 WIERLCVUUWIKMW-UHFFFAOYSA-N 391.450 4.329 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1OC 10127855 MBQDPMHCBBDPEA-PKNBQFBNSA-N 381.350 4.383 0 40 GIAB O[C@@H](CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 11423278 NOXNEUBEZYSUDD-SFHVURJKSA-N 377.469 4.412 0 40 GIAB Cc1cc(C(=O)NCc2noc(-c3ccccc3)n2)c2cccc(Cl)c2n1 12203119 OYHBJRPWIAXGJC-UHFFFAOYSA-N 378.819 4.177 0 40 GIAB Cc1ccnc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1 12525896 ULEXCNOQRCGFKG-WYMLVPIESA-N 393.468 4.055 0 40 GIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2O)CC1 12595089 VPEJOMPVOBZOOF-UHFFFAOYSA-N 399.903 4.132 0 40 GIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)cc2c1C 12866763 VDQIARRCSNZGOU-SFHVURJKSA-N 375.472 4.276 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)C1(c2ccc(Br)cc2)CC1 12882957 DVQRTKGPSWRODR-UHFFFAOYSA-N 388.261 4.281 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)Nc1nc2c(s1)CCC2 12899736 GMAXTAMPZIAWKR-UHFFFAOYSA-N 387.686 4.065 0 40 GIAB O=C(Nc1ccc(SC(F)F)cc1)c1cccc(CN2CCCC2=O)c1 12927153 OCLWABNZLUINLA-UHFFFAOYSA-N 376.428 4.376 0 40 GIAB COc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)cc1 14058381 RLBFUWWSTFJYND-ZDUSSCGKSA-N 385.851 4.209 0 40 GIAB Clc1ccccc1CSc1nc(CN2CCOCC2)nc2ccccc12 14084152 QXXJLPCNVPYOMX-UHFFFAOYSA-N 385.920 4.408 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)cc1Cl 14291980 QZVZULYWOJBQNZ-UHFFFAOYSA-N 384.215 4.050 0 40 GIAB CCCC(=O)Nc1ccccc1C(=O)Nc1c(C)nn(-c2ccccc2)c1C 14405161 XTNPHFVWVRSDHN-UHFFFAOYSA-N 376.460 4.480 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 15019523 KUXHSXUZEHZBPL-HOCLYGCPSA-N 398.532 4.498 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 16778370 GDHNADNBCPVKER-OAHLLOKOSA-N 397.327 4.321 0 40 GIAB CCC(=O)N1N=C(c2ccc(C)c(C)c2)Sc2c1nc(CC)n2C(=O)CC 16806954 NZECSGZWIACDQS-UHFFFAOYSA-N 384.505 4.323 0 40 GIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc(O)nc1 18155196 SDYLGMGXUMCVGL-UHFFFAOYSA-N 398.484 4.099 0 40 GIAB Cc1ccccc1-c1cccc(C[C@H]2CN(C(=O)c3ccccc3)CCNC2=O)c1 19237473 XZUBSYZLEZGDLF-QHCPKHFHSA-N 398.506 4.093 0 40 GIAB COc1cccc(CNc2ncc(-c3ccccc3F)c(-c3nccn3C)n2)c1 19291713 QDTVRVOBSSOKBJ-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(C(=O)c3ccncc3)[C@H](c3ccccc3)C[C@@]21C 19713508 PNVSCMWJDDBNSU-FIXSFTCYSA-N 391.515 4.219 0 40 GIAB CC(C)n1c([C@@H]2CCCN(Cc3cccnc3N(C)C)C2)nc2ccccc21 19715728 KIHWBYBKYBMJGD-LJQANCHMSA-N 377.536 4.458 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccccc1-n1ccnc1C 20041693 KCCBDJRWUYMYPY-QFIPXVFZSA-N 377.488 4.271 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)cn2C 22606085 QBRDDGDTCHQQEG-KRWDZBQOSA-N 392.499 4.353 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2ccc(Cl)s2)cc1 22817087 KBXCPOPJIWUPLM-ZDUSSCGKSA-N 386.970 4.283 0 40 GIAB Cc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)Nc1ccccc1F 23074640 BOSCTCOSMPKOCZ-UHFFFAOYSA-N 378.469 4.310 0 40 GIAB COc1cccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(C)cc4)c(=O)c3c2)c1 23143795 GFHGMINFUNKXMM-UHFFFAOYSA-N 399.450 4.263 0 40 GIAB COc1cc(/C=C/C(=O)N(C)[C@@H]2CCCc3ccccc32)cc(OC)c1OC 23152005 VQUGFXKIECUJBI-JXOMPUQVSA-N 381.472 4.262 0 40 GIAB COc1cc(OC)c(NC(=O)CCC(=O)c2cc(C)ccc2OC)cc1Cl 24927745 MNTPBZCPTVOMCT-UHFFFAOYSA-N 391.851 4.276 0 40 GIAB O[C@@H](COc1ccc(-c2ccccc2)cc1)Cn1cnc2cc(F)c(F)cc21 25256424 RPZAPWNAXZNEEI-QGZVFWFLSA-N 380.394 4.421 0 40 GIAB Cc1ccc(Cn2cccc/c2=N\C(=O)c2cccc(Br)c2)cc1 30651889 CQXKHTQWQULOGP-ZBJSNUHESA-N 381.273 4.348 0 40 GIAB CCOc1cccc(CNC(=O)COc2ccc(CC)cc2Br)c1 30752176 CPUJDAZSSKOBJE-UHFFFAOYSA-N 392.293 4.105 0 40 GIAB C[C@@H]1CC(=O)c2c(OCC(=O)Nc3cc(C(C)(C)C)no3)ccc(Cl)c21 31856837 WBSONULJMWAWIO-SNVBAGLBSA-N 376.840 4.333 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1 32829802 ABOPPKVCDOKLBB-LJQANCHMSA-N 393.405 4.132 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCCC2)CC1 32858279 AOCFXMFOHBUQCH-UHFFFAOYSA-N 386.536 4.262 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@@H](c1ccccc1Cl)N1CCCC1 33028462 KXFGXQBORGDDKC-RQMBKDMJSA-N 398.890 4.035 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c1 35289445 FAOOYFOZXCTOAJ-FRIKZZABSA-N 377.488 4.206 0 40 GIAB COc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCc2ccc(C)cc2)cc1 35312460 CEWOWISMONHKRM-FQEVSTJZSA-N 395.480 4.280 0 40 GIAB O=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccccc1Cl 35597368 USCZHQSZGMZCLI-UHFFFAOYSA-N 390.834 4.312 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc(C3CC3)nc3onc(C)c23)C2CC2)cc1 40037455 HYHGLYRJTKOWFW-FQEVSTJZSA-N 377.444 4.298 0 40 GIAB COc1ccccc1[C@H](O)CNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 40098584 VICMOOABSWHWPE-CQSZACIVSA-N 388.773 4.223 0 40 GIAB CN(CCOc1ccccc1F)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40104453 IQHASODZZIZGKP-UHFFFAOYSA-N 397.406 4.214 0 40 GIAB CC[C@H](NCC(=O)Nc1ccccc1C(C)=O)c1ccc(Br)cc1 57460474 LEPBBRNVYXPXDL-KRWDZBQOSA-N 389.293 4.331 0 40 GIAB COCc1ccccc1NC(=O)[C@]12CCC(=O)N1c1cc(Cl)ccc1S2 68378592 SHFQXFRQOFCWSY-LJQANCHMSA-N 388.876 4.054 0 40 GIAB CCS[C@H]1CC[C@H](N(C)CC(=O)Nc2ccc(Br)cc2C)C1 72305262 HSJTYKXMCBXAAS-GJZGRUSLSA-N 385.371 4.302 0 40 GIAB CCCN(CCC)C(=O)c1ccc(NC(=O)N2CCCC[C@H]2c2ncc[nH]2)cc1 72314311 AKIAACUBNYIMFF-IBGZPJMESA-N 397.523 4.431 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 72377037 BFWKNWOWBBKAKJ-FQEVSTJZSA-N 390.462 4.161 0 40 GIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 72378890 BCXOVXGQIUOICC-HXUWFJFHSA-N 388.515 4.339 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1cc(C2CC2)on1 77200718 DZEFDFXOLIDIOR-UHFFFAOYSA-N 387.439 4.397 0 40 GIAB O=C(Nn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)c1cccs1 80345517 PPKCQOZHLSSNAI-UHFFFAOYSA-N 387.873 4.224 0 40 GIAB O=C(CCn1ccc2ccc(Cl)cc21)N1CCN(Cc2ccccc2)CC1 94993162 MVFGTUXEICZCMP-UHFFFAOYSA-N 381.907 4.029 0 40 GIAB Cn1ccnc1-c1cccc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 95995755 OUZLWHBBWDNSOM-UHFFFAOYSA-N 396.299 4.336 0 40 GIAB C[C@@H](Sc1ccccn1)c1nc([C@H]2CCCN2C(=O)OC(C)(C)C)no1 96009121 IFZRTESSTULNBD-CHWSQXEVSA-N 376.482 4.390 0 40 GIAB Cc1ccc(NC(=O)c2cc3c(s2)CCN3C(=O)c2ccc(F)cc2)nc1 96146812 YYRUIYGJKAURMM-UHFFFAOYSA-N 381.432 4.046 0 40 GIAB C[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 96170963 AAWMVQVPMKMIHV-SECBINFHSA-N 386.233 4.031 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)Nc1cccnc1S2)c1ccc(Cl)nc1 96231407 ROFYYDHWZFQPRO-UHFFFAOYSA-N 382.832 4.099 0 40 GIAB Cc1ccc2cc(C(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)[nH]c2c1 101876890 YKUMVVXNCWBSAV-UHFFFAOYSA-N 379.435 4.106 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c1 113962544 IZFVKIPLUDORTP-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C 118925684 KKWSHZSKHGWKNI-XIRBKRIFSA-N 376.537 4.137 0 40 GIAB Cc1cn2nc(C(=O)Nc3ccccc3F)cc2c(N(C)Cc2ccccc2)n1 169776973 SFJCAUNVMDWDTF-UHFFFAOYSA-N 389.434 4.066 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1ccc(OC)c(OC)c1 219282068 DCJUMAFWDFNEPE-SFHVURJKSA-N 399.487 4.064 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(c1ccccc1F)S(C)(=O)=O 220307612 FNBKTTFBDNZLJG-HNNXBMFYSA-N 392.496 4.051 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccnc1 222819317 BXSIHJWNWWNDQR-SFTDATJTSA-N 391.544 4.265 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)C(C)C 223067775 UYLWWYRQJBVQMB-UHFFFAOYSA-N 398.937 4.457 0 40 GIAB O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1cc(Cl)ccc1Cl 223338018 BXLRJQZUVWSBDS-UHFFFAOYSA-N 386.285 4.313 0 40 GIAB CC(C)Sc1nnc(NC(=O)c2ccc(CN3CCCCC3)cc2)s1 223338231 BNASENYACDORKA-UHFFFAOYSA-N 376.551 4.277 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 223791280 ONGKSKUNKKHJHQ-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)ccc1Cl 224025267 BYXCDUNIAWFKOU-UHFFFAOYSA-N 393.915 4.217 0 40 GIAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224055924 APLPMMRNEMOEIP-KRWDZBQOSA-N 396.597 4.083 0 40 GIAB CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224624561 UQEZKCVODJYMBY-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224963224 HOEVWYRXVTZUIZ-JOCHJYFZSA-N 396.506 4.234 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c(C)c1 225642461 LQOTXCFLOYZMSS-MRXNPFEDSA-N 386.517 4.234 0 40 GIAB COc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)C(C)C 257326485 WXJGNQJDFQCVMS-XTNSEPEOSA-N 389.511 4.489 0 40 GIAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Br)cc4)OCC[C@@]31C2 257336102 YNEARKLMXVBOEY-JQLJIJSLSA-N 392.337 4.468 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(OCc2ccccc2)cc1 408625335 XLHYMRLNSSVIFT-UHFFFAOYSA-N 397.887 4.441 0 40 GIAB COCCn1c(C)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1C 409124535 AVODCBOMGPBXFN-LDADJPATSA-N 376.522 4.368 0 40 GIAB O=S1(=O)C=C(CNc2ccccc2Cl)[C@H](Nc2ccccc2Cl)C1 575419545 GAUDMHCCMKQTSX-QGZVFWFLSA-N 383.300 4.198 0 40 GIAB O[C@@H]1[C@@H](NCCc2ccccc2Cl)CCC[C@H]1Oc1ccc(Cl)cc1 585290613 YOPAMNJXSRXGST-XUVXKRRUSA-N 380.315 4.487 0 40 GIAB COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)N(C)C[C@H]1C[C@@H](O)C1 626326328 NNISYNJOBZCQHG-FZNQNYSPSA-N 388.439 4.170 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCOCC1)c1ccc(OC2CCCC2)nc1 1565522854 AKBPBIBPSCRILG-HXUWFJFHSA-N 386.517 4.362 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2N1c1cccc(F)c1 1615159982 VZSDKMWEXAWVGI-NQIIRXRSSA-N 381.495 4.059 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 1622340648 SABLFXKPPKUGGU-SFHVURJKSA-N 396.295 4.159 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 894316 QQNAMENSKWAVKS-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc4c(c3c2)CCCC4)cc1 944527 OQVBJOHVUVTGLH-UHFFFAOYSA-N 399.468 4.062 0 40 GIAB CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2cccc3ccccc23)s1 2400852 IWDHQJPXAGDILR-UHFFFAOYSA-N 382.489 4.247 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O)c1cccc(Cl)c1 2420036 FWYXUSPUGRKIDT-HNNXBMFYSA-N 377.831 4.295 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(c1ccccn1)C3=O 2437032 FWVFIBLOGFQABX-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(Cl)c1 2616477 MSSCSJBNVNJNTD-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCc3ccccc32)cc1 2633754 LPBOCXWHRNJBPQ-UHFFFAOYSA-N 375.399 4.025 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 2656461 XSCRIBLIJVTDAJ-QGZVFWFLSA-N 392.528 4.427 0 40 GIAB COc1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1 2738621 CIAIXZFKCCIGSU-KQPPXVQYSA-N 378.457 4.113 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)C1c2ccccc2Oc2ccccc21 3263122 LTFCIPULYVCNLS-UHFFFAOYSA-N 386.451 4.400 0 40 GIAB Oc1ccccc1N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 3272632 OEWZUGMHMKFDLZ-UHFFFAOYSA-N 382.316 4.218 0 40 GIAB CCN(c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1)C(C)C 3302424 PJAICXNUKMWSMR-UHFFFAOYSA-N 386.477 4.295 0 40 GIAB C[C@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3312404 UCLQGKIRINNHAD-INIZCTEOSA-N 388.467 4.148 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)s1 3316203 RYEHBUMPCOYLDA-CHWSQXEVSA-N 390.578 4.495 0 40 GIAB CN(CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Cl)cc1 3328596 CQDIAXVCLXORAW-UHFFFAOYSA-N 385.664 4.312 0 40 GIAB Cc1cc(NC(=S)NC(=O)C(C)(C)C)n(-c2ccc(Cl)c(Cl)c2)n1 3329211 WLAOVDWRZXZLCC-UHFFFAOYSA-N 385.320 4.347 0 40 GIAB COc1cc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc(OC)c1OC 3554677 ZFZJFBIVCRIOSP-UHFFFAOYSA-N 398.484 4.385 0 40 GIAB COc1ccc2nc(S[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)[nH]c2c1 4274006 NKASQBVLLAZKIP-SNVBAGLBSA-N 386.502 4.340 0 40 GIAB O=C(CCCc1ccccc1)NCCSc1ncc(-c2ccc(F)cc2)[nH]1 4315726 GAWUWBPWTRGBPZ-UHFFFAOYSA-N 383.492 4.447 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)c(C)c1 4479451 CESYFFRXDZLIOE-UHFFFAOYSA-N 378.251 4.430 0 40 GIAB CCc1nc2sc([C@@H](c3cccs3)N3CCc4ccccc4C3)c(O)n2n1 4585114 RFKQULFNEQBLQR-QGZVFWFLSA-N 396.541 4.268 0 40 GIAB COc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3cccc(C)c3)n2)cc1 4777295 ZCSVANOIHCQQJJ-UHFFFAOYSA-N 388.427 4.156 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 4895070 NQXXZRQCHIIBAR-AWEZNQCLSA-N 392.484 4.429 0 40 GIAB CCOC(=O)c1ccc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1 5461588 DNIZBURLFZYHKJ-UHFFFAOYSA-N 381.215 4.132 0 40 GIAB O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1 5900045 JJLRBENPAWMXKP-UHFFFAOYSA-N 376.437 4.179 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O 6036238 ZHCAAZIHTDCFJX-QLEQUTGBSA-N 392.580 4.478 0 40 GIAB endogenous,in-man CC(C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 6046275 XQZGNLKRIVPXJK-UHFFFAOYSA-N 387.288 4.389 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 6239199 UEKGLZVDNYHKRD-AWNIVKPZSA-N 381.501 4.295 0 40 GIAB Cc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1C 6654520 WMODWCFVOQCQDZ-QHCPKHFHSA-N 383.488 4.357 0 40 GIAB O=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1ccc(F)cc1F 6937680 GJYRMBKLVJALJK-UHFFFAOYSA-N 389.427 4.256 0 40 GIAB CCCCCn1nc(C(=O)NCc2cccc(Cl)c2)c2ccccc2c1=O 7007744 QIHAANITEWNWLY-UHFFFAOYSA-N 383.879 4.170 0 40 GIAB O=C1N[C@@]2(CCCCc3ccccc32)C(=O)N1Cc1ncc(-c2ccccc2)o1 7388581 MKVFEKBRAJCMRS-HSZRJFAPSA-N 387.439 4.015 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCc2nnc(-c3ccccc3)o2)[nH]1 7604807 WXKYRPJKNZLODR-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@@H]1CCCc2ccccc21 7976464 ZJKZYLZZXINOIF-SWLSCSKDSA-N 384.530 4.208 0 40 GIAB CC(=O)Nc1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 8106016 AOBHJTGGXFIKRC-MRXNPFEDSA-N 379.485 4.275 0 40 GIAB Cc1noc(C(C)C)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 8130477 QADDLDWKNFYCAF-UHFFFAOYSA-N 379.464 4.344 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2F)n2ncnc2N1 8610016 ZHOBJZQPZWTOIU-SFHVURJKSA-N 397.841 4.307 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)CC4(CCCC4)C3=O)cc2)cc1 8882993 HWGCZDGRMBHVQV-UHFFFAOYSA-N 392.455 4.045 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@@H]2CCSc3c(F)cccc32)cc1 8943662 QCNDEASHNRHEEH-QGZVFWFLSA-N 390.505 4.230 0 40 GIAB CCOc1cc(C(=O)N2CCCc3ccccc32)cc(Br)c1OC 8980628 YXGJAHLAVFMCLC-UHFFFAOYSA-N 390.277 4.449 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCc1ccccc1)c1ccccc1 9071598 YQWZXUTXWXKJRE-QGZVFWFLSA-N 391.496 4.132 0 40 GIAB CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc2c(c1)CCCC2 9193317 ZHMOMGNLNSWOAF-UHFFFAOYSA-N 398.576 4.194 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)c1ccc(NC(=O)c2ccccc2)cc1 9387975 JQXHKHOQCANJOR-UHFFFAOYSA-N 399.406 4.251 0 40 GIAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc3sc(C)nc3c2)cc1 10218494 AVPDREGDOZTIOX-UHFFFAOYSA-N 388.514 4.106 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N(C)c2ccccc2)cc1 10286356 UWSLDJWQBIHCEL-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 10971837 LVEWFEICPSKYSJ-UHFFFAOYSA-N 382.504 4.223 0 40 GIAB COc1ccc(Cl)cc1-c1nnc2sc(-c3cccc(F)c3F)nn12 12389604 SDLVQKHJFMTJRF-UHFFFAOYSA-N 378.791 4.460 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c(OC)c1 12792793 MOHPIOIBPJMKLQ-MEJUDOHFSA-N 397.471 4.098 0 40 GIAB O=C([C@@H](NCc1ccccc1CN1CCCC1)c1ccccc1)N1CCCCC1 12903710 LDJZGMLORUPDSM-DEOSSOPVSA-N 391.559 4.126 0 40 GIAB O=C(OCc1csc(-c2ccccc2)n1)c1cccc(CN2CCCC2=O)c1 13047113 MODJOPHTFHMSRD-UHFFFAOYSA-N 392.480 4.290 0 40 GIAB O=C(c1ccc(CN2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 13681318 BUIJASHHHNRYMX-UHFFFAOYSA-N 397.950 4.288 0 40 GIAB O=C(NCc1nc(-c2cccs2)no1)C(c1ccccc1)c1ccccc1 13724333 HLRUSPFBCLFGCM-UHFFFAOYSA-N 375.453 4.246 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@H]3C2=O)cc1 13770405 NTWYOLBMNRGCRN-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccc(Cl)c(C)c2)c1 15827845 IFXDCVCYELGEFV-IBGZPJMESA-N 389.879 4.408 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 16043235 XPIMRLYLQKZKIJ-OEMFJLHTSA-N 394.515 4.002 0 40 GIAB biogenic Cc1cc(COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)no1 16211270 QUAPYXYHBNVEJX-UHFFFAOYSA-N 377.322 4.497 0 40 GIAB Cc1cccc(N2CCN(C(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)CC2)c1 16281453 RXBRHSSUESDJAY-LJQANCHMSA-N 380.532 4.409 0 40 GIAB O=C(OCc1nnc(-c2cccs2)o1)c1ccc(NC(=O)c2ccco2)cc1 17884928 CFXGFOXDLNJHFX-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB C[C@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1 17920846 XLHLICYPVUTZGQ-IHNWZIPXSA-N 381.516 4.079 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4cccc(F)c4)C3)cc2n1 19117114 VDJDQYVPBVCIKA-CQSZACIVSA-N 378.373 4.185 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)C1 19579746 ICONRDRXZXJFAW-RUZDIDTESA-N 390.527 4.003 0 40 GIAB CN(C)c1cc([C@@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2cccnc2)n1 19584441 DCWJISNMXNKVGS-LJQANCHMSA-N 391.494 4.123 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccc(C)cc1C 20144050 XZRFBOLFZIITCS-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1-c1ccccc1 20530437 DQVVDIFRRJOXGV-UHFFFAOYSA-N 386.451 4.078 0 40 GIAB CCc1nnsc1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 21126573 BQUBUBQSPOGNPX-UHFFFAOYSA-N 396.444 4.386 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2s1 22255175 RTRIKVVILBGHGP-UHFFFAOYSA-N 376.503 4.448 0 40 GIAB NC(=O)Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cccs1 22407714 ZXYKKLVBJZIXKE-UHFFFAOYSA-N 399.328 4.091 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 22529594 NDBHPFUCMBUFAB-UHFFFAOYSA-N 379.431 4.272 0 40 GIAB Cc1ccc(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)c(C)c1 22930536 YXEIVEXHNVAHDK-UHFFFAOYSA-N 393.556 4.274 0 40 GIAB Cc1cccc(OC[C@@H](O)CSc2nc(NC3CC3)c3ccccc3n2)c1 23401462 NGWJIPIMQPRXHG-MRXNPFEDSA-N 381.501 4.045 0 40 GIAB COc1ccc(NC(=O)c2nnc(CSc3cccc(OC)c3)s2)cc1 28190881 MQUFHSVZNNPEMI-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(C)cc2)c1=O 28537447 ZKNLUVVUMIVKGV-UHFFFAOYSA-N 382.489 4.011 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H]2c2ccncc2)ccc1OCc1cscn1 29789992 XJDFCNHICXFWIY-GOSISDBHSA-N 395.484 4.103 0 40 GIAB CCN1C[C@H](CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)Oc2ccccc21 32797327 UMYBKGIJJJUCGY-IBGZPJMESA-N 392.499 4.129 0 40 GIAB O=S1(=O)CC[C@H](N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1 32925317 JXXLFCCPBUMENR-SFHVURJKSA-N 384.328 4.183 0 40 GIAB COc1ccccc1[C@H](C)N(C)C(=O)c1cc2sc(N(C)C)nc2s1 40155427 HJTNUVKKJVFVPY-NSHDSACASA-N 375.519 4.266 0 40 GIAB O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccccc1-c1ccccc1 40474484 ZSXOMANSFLMFBA-UHFFFAOYSA-N 399.425 4.355 0 40 GIAB COc1cccc(-c2nc([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)c1 44421982 HWKAKFXXPBYDGP-GFCCVEGCSA-N 387.798 4.058 0 40 GIAB COc1cc(CNC(=O)Nc2ccccc2N2CCCCC2)cc(OC)c1OC 57958492 VTPPQZDAGBLECQ-UHFFFAOYSA-N 399.491 4.024 0 40 GIAB Cc1n[nH]c(C)c1SCC(=O)NCc1ccccc1COc1ccccc1 58216463 AAPKHUCEHYYIGD-UHFFFAOYSA-N 381.501 4.014 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCOc2ccc(F)cc21 64819708 DQXZENSWOPMHLF-MRXNPFEDSA-N 383.341 4.253 0 40 GIAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)oc2ccc(F)cc12 66444703 PUBAFFUAAMJLGT-UHFFFAOYSA-N 383.347 4.129 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)C(C)C 68725381 HWEXDSIUWMNSEF-GOSISDBHSA-N 392.421 4.085 0 40 GIAB Cc1c(C(=O)Nc2ccc(N3CCOC3=O)cc2)cnn1-c1ccccc1Cl 69696078 JALQUNAHBABDGB-UHFFFAOYSA-N 396.834 4.043 0 40 GIAB C[C@H]1Cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1 78404029 STBPNWOTSJIXSY-SFHVURJKSA-N 392.524 4.434 0 40 GIAB O=C(Nc1nc(-c2cccnc2)cs1)c1cc(N2CCCC2=O)ccc1Cl 95976484 RNNHUJPNYIBUEA-UHFFFAOYSA-N 398.875 4.238 0 40 GIAB Cn1cc([C@H](O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc21 96096462 KTHXWGRHCIXKPZ-HSZRJFAPSA-N 386.451 4.434 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119671 PSSLTQIOIGUCQT-OAHLLOKOSA-N 389.411 4.326 0 40 GIAB CN1C(=O)N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 96860823 AVCWGHXYCWAWRW-XDHOZWIPSA-N 376.387 4.080 0 40 GIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3c(F)cccc3Cl)cc1)[C@H]1C=C[C@H]2C1 100391029 SGKXORNSFXXMSD-QCQDVHPSSA-N 397.833 4.370 0 40 GIAB Cc1c(C(N)=O)c2ccccc2n1C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 216905477 QNDCOSGTSRIHJD-NSHDSACASA-N 391.254 4.463 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 219323894 PIGMHJJNMUUDJD-SFHVURJKSA-N 391.895 4.264 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 219617209 QPCQEVVGZNRTSV-CQSZACIVSA-N 391.880 4.268 0 40 GIAB CCc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1 222529005 ZMXKTNZEZKRLNA-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 222938019 ALZXGRKVWHMJRI-HSZRJFAPSA-N 394.559 4.220 0 40 GIAB CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223745255 GTYARYLFYPOKPI-UHFFFAOYSA-N 379.909 4.264 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223830707 KMQKYUUUBXCMRX-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC(C(C)C)C(C)C)c2)c1 223947812 OZHTXFOGMFOARU-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)c(OC)c1 224794161 YZXUWZQSCQSUDF-VQTJNVASSA-N 395.484 4.177 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224996051 YGLDAONDXAUHLS-WOJBJXKFSA-N 396.531 4.178 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225192049 PZCGCTBMCPRTGJ-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(Cl)(Cl)Cl)ccc1O[C@H](C)CC 225783755 BBXLERMUXUTVJD-SECBINFHSA-N 382.671 4.349 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(CC(C)C)OC)ccc1O[C@@H](C)CC 225793015 YTBYVQWWIMDVOW-YCRPNKLZSA-N 379.497 4.430 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccccc2O)C1 257266734 MEFUNMAEFJCUAS-VWPQPMDRSA-N 387.451 4.036 0 40 GIAB O=C(c1ccsc1)N1C[C@]2(CCN(Cc3cccc(F)c3)C2)c2ncccc21 306143839 YNZUMIJYNPFWPT-JOCHJYFZSA-N 393.487 4.086 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)n1 408544034 RLIBZQZECHVSDW-DOTOQJQBSA-N 381.526 4.188 0 40 GIAB Cc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)n1 408619096 FZTRVVQTQXIZPI-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCCC(C)C)sc2n1 408620882 MSHGFGBTJVOYFD-UHFFFAOYSA-N 378.567 4.179 0 40 GIAB CCN(CC)C(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408975641 BRWBVMYWKZNCMZ-UHFFFAOYSA-N 383.455 4.236 0 40 GIAB COC(=O)CCC(=O)Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCC2 503060134 QOYHGPXYEPUJSP-UHFFFAOYSA-N 391.876 4.013 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1Cc1ncccc1Cl 528439659 NTDNKXLNASXUOX-NRFANRHFSA-N 396.922 4.170 0 40 GIAB Cc1ncc(CN2CCC([C@@H]3CCCCCN3C(=O)c3ccccc3)CC2)o1 585123937 QSBCFYKSFKDNQF-QFIPXVFZSA-N 381.520 4.280 0 40 GIAB O=C(NCCCN1CCCC1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 644005270 NTNBHZDFEKZZGW-OAQYLSRUSA-N 390.531 4.085 0 40 GIAB CC(C)Oc1ncc(C(=O)N2CCC[C@@H]2Cn2cnc3ccccc32)cc1Cl 677367164 DQBVXWDUYODIGE-MRXNPFEDSA-N 398.894 4.177 0 40 GIAB CSc1cccc(NC(=O)C(=O)NCc2cc(-c3ccsc3)cs2)c1 1775970033 XZLRBJYHPFYGOG-UHFFFAOYSA-N 388.539 4.453 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 1903846641 QEEBRPGZBVVINN-AGTSFRIVSA-N 386.532 4.242 0 40 GIAB CCOc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)O)sc2c1 716515 HBKYOMQMVJWNTL-UHFFFAOYSA-N 388.470 4.124 0 40 GIAB COc1ccccc1NC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1 1329645 ZARXRUBMSNHVDA-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB O=c1oc(-c2ccccc2Br)nc2ccc(Br)cc12 2199314 ISWARKASOKIXGK-UHFFFAOYSA-N 381.023 4.380 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@H](c2ccccc2)[C@H]1N1CCCCC1 2333266 OFTBNUXVIVMQLV-RBUKOAKNSA-N 385.305 4.388 0 40 GIAB Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Cl 2730765 YZCIXHDEUKQRRK-CYBMUJFWSA-N 399.911 4.294 0 40 GIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 3325142 FTHIQHCPZIZPAA-IBGZPJMESA-N 385.876 4.307 0 40 GIAB O=C(CCC(=O)c1ccc(F)cc1)OCC(=O)c1ccc(Br)s1 3344101 ZZVDLHWVJBEIBW-UHFFFAOYSA-N 399.237 4.039 0 40 GIAB CC(C)(C)c1cc(O)c2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)O)c2)C(=O)N1 4313342 AGBFIYPETYTYSA-OPAMFIHVSA-N 396.443 4.158 0 40 GIAB COc1ccccc1CNc1cc(Sc2ccc(NC(C)=O)cc2)ncn1 4657713 UVAZXRYPUQMDTF-UHFFFAOYSA-N 380.473 4.207 0 40 GIAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1 4675840 WYLYGLSXKPMVOX-SANMLTNESA-N 399.490 4.299 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816729 JWPGWZMHLYBKIN-UXHICEINSA-N 376.460 4.010 0 40 GIAB COc1ccc2nc(Cl)c(CNC[C@H]3CCCO3)c(N3CCCCC3)c2c1 5017413 JBHPYWPYBQJJEV-MRXNPFEDSA-N 389.927 4.156 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2c(-c4cccc(Cl)c4)nnc32)cc1 5150124 OBLVUPJVFJFDIJ-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(c1cc(C)on1)C3=O 5306195 HNPNAXMOHGGCSK-FQEVSTJZSA-N 386.407 4.402 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(CC)cc2)n[nH]1 6214870 NYQWEBIYPSFHDR-UHFFFAOYSA-N 382.489 4.164 0 40 GIAB Cc1ccc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)nc1 6276129 GMYUBAWMFWUGMU-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 6617946 ROQMUCROUDWOFE-UHFFFAOYSA-N 389.864 4.124 0 40 GIAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 6880670 QMNNGOVGDBTWOT-NEPJUHHUSA-N 381.272 4.330 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccccc4)c3C)C2=O)c1 6967193 COSAREGEMVKWBQ-HMAPJEAMSA-N 385.467 4.495 0 40 GIAB Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1I 7007270 DXXIPVXHGYTLHK-UHFFFAOYSA-N 376.197 4.333 0 40 GIAB CC(=O)c1ccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1 7096584 GGACQDWMPBCZCL-OAQYLSRUSA-N 383.444 4.374 0 40 GIAB biogenic O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2cccs2)CC1 7126015 YXBBVUZGMRYMHG-UHFFFAOYSA-N 393.306 4.002 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 7649296 RXOUMHCKLPSMIG-UHFFFAOYSA-N 378.428 4.251 0 40 GIAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1ccc(-c2ccccc2)cc1 7845617 YYFKIFYOBHHSKS-UHFFFAOYSA-N 394.544 4.311 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@H]2c2cccn2C)o1 7855841 IFWOFSOFRFGEOB-SFHVURJKSA-N 389.459 4.376 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 8186061 UWQDUJHUASLMHI-OXJNMPFZSA-N 396.487 4.021 0 40 GIAB O=c1c2sc(-c3ccccc3)cc2ncn1Cc1nc(-c2cccs2)no1 8734182 UJHGDIKRMMYHCV-UHFFFAOYSA-N 392.465 4.285 0 40 GIAB O=C1CS[C@@]2(C(=O)Nc3ccccc32)N1c1ccc2c(c1)oc1ccccc12 8816521 LPUCSMVZEOCUNH-QFIPXVFZSA-N 386.432 4.471 0 40 GIAB CSCC[C@@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)NCc1ccccc1 9195302 KTORLDZDAAJJTA-SOAGJPPSSA-N 390.593 4.003 0 40 GIAB C/C(Nc1ccc(C(C)C)cc1)=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 9397339 AWBXHBUDIOTAEQ-CYVLTUHYSA-N 377.444 4.087 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9512194 NAXGBUJDNYGLAT-KRWDZBQOSA-N 380.469 4.435 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc2cc(OC)ccc2c1 9516503 WLDFVNPWZFIZTF-UHFFFAOYSA-N 376.456 4.122 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 10112300 GEVJIPONSORDDB-UHFFFAOYSA-N 388.272 4.279 0 40 GIAB CC[C@@H](C)NC(=O)C(=O)c1c(-c2ccc(OC)c(Cl)c2)cc2ccccn12 10119175 DKOHLPYZLKRFKE-CYBMUJFWSA-N 384.863 4.366 0 40 GIAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10325073 VSQZQMCGGFASER-INIZCTEOSA-N 392.480 4.079 0 40 GIAB COc1cccc(-c2cc(C(=O)O)c3nc(-c4ccccc4)[nH]c3n2)c1OC 11694697 CNUVIJZBEPZVOP-UHFFFAOYSA-N 375.384 4.007 0 40 GIAB COc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)c(OC)c1OC 12614402 KTPGOPUYMRNQHF-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB CN(Cc1cccc(F)c1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12767616 NZIJEPATFCNIFV-UHFFFAOYSA-N 379.460 4.423 0 40 GIAB Cn1ncc2c(Oc3ccc(NC(=O)c4ccccc4Cl)cc3)ncnc21 12779164 ZRTCNLCSVPVLQO-UHFFFAOYSA-N 379.807 4.061 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC(F)F)cc2)c(OC)c1 12811942 TUQORHQHMRHKSJ-KRWDZBQOSA-N 377.387 4.283 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc[nH]c1=S 12922451 GQIYOFKTRPDSCM-UHFFFAOYSA-N 378.479 4.279 0 40 GIAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c(OC)c1 12947024 BUROGUQVPXFCHD-INIZCTEOSA-N 399.871 4.022 0 40 GIAB C[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccs1)c1ccc(Cl)c(Cl)c1 12986152 SZYDUDRHFAIXSK-NOZJJQNGSA-N 386.304 4.032 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(OC(F)(F)F)cc1 13134190 WXMITVABVFHPFM-PKOBYXMFSA-N 390.405 4.342 0 40 GIAB CCc1ccc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 13712091 OOJURQZANVNJMD-GOSISDBHSA-N 394.924 4.086 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)Nc3cccc(NC(C)=O)c3)s2)c1 13722856 PNRXXFAQCPAJDL-UHFFFAOYSA-N 381.457 4.338 0 40 GIAB CCOc1ccccc1-c1noc(COC(=O)c2ccc(N(CC)CC)cc2)n1 14079148 MIDGSYNWCUENKU-UHFFFAOYSA-N 395.459 4.339 0 40 GIAB CC(C)Oc1ccccc1C(=O)Nc1ccc(I)cc1 14663964 YQYOWBHTVYYFJG-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB COc1ccc(CNC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)cc1 16216805 QDVJLVNVAGHJMJ-UHFFFAOYSA-N 399.903 4.214 0 40 GIAB Cc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 16742118 OYZAQDLATGQVJF-OAQYLSRUSA-N 399.556 4.122 0 40 GIAB COc1cc(CN[C@@H](Cc2ccsc2)c2ncccc2C)cc2c1OCO2 19237635 QKFBXFCISPJMHI-KRWDZBQOSA-N 382.485 4.262 0 40 GIAB NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCCCC2)C1 19333494 RQWHGJLWRHTZER-QHCPKHFHSA-N 396.556 4.242 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C 19580756 RGSPZLAVQUVMRD-CQOQZXRMSA-N 395.547 4.093 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2F)CC1 19841895 OFHJEBHZDOGHPZ-UHFFFAOYSA-N 388.486 4.302 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)N(C)Cc4ccccc4)c(=O)n23)cc1 20768190 WVEDUJIOAOKHGO-UHFFFAOYSA-N 389.480 4.004 0 40 GIAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 22521543 MUHFTZGRAITCIY-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB Cc1nn(C)c2ncc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)cc12 24148447 CIUBXLGQBQUANG-OAQYLSRUSA-N 385.423 4.058 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1F 24929088 MDUFYKOFWFTKNT-CYBMUJFWSA-N 389.858 4.353 0 40 GIAB CNC(=O)c1ccc(CN(Cc2ccco2)Cc2cccc3cccnc23)cc1 26925962 KBRZMLDBIXZOHI-UHFFFAOYSA-N 385.467 4.390 0 40 GIAB O=S(=O)(c1ccccc1F)N1CCc2sccc2[C@@H]1c1cccs1 30505488 AYUFLBATKSZJJT-QGZVFWFLSA-N 379.503 4.285 0 40 GIAB CC(=O)c1cn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc12 32095117 FNPDXNKBFFRDCP-UHFFFAOYSA-N 393.874 4.338 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 32675515 WCSRSXKNTFFCKD-UHFFFAOYSA-N 380.425 4.210 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)cc1 32752898 PHYSQULVAZQBOA-UHFFFAOYSA-N 394.431 4.184 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@H]1CCCC[C@@H]1C 32902153 JYZZKEVFRRVXOF-WFASDCNBSA-N 387.505 4.035 0 40 GIAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1Cl 32981993 KEWMKXXZFFGDTN-UHFFFAOYSA-N 390.270 4.281 0 40 GIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2 35466168 NEGCNVRPGPHOAR-CCLLZULESA-N 388.460 4.460 0 40 GIAB biogenic,in-vitro CC(C)(C)NC(=O)CC1(C(=O)Nc2cccc(Br)c2)CCCC1 36391048 FIWLVXJLHWWVHO-UHFFFAOYSA-N 381.314 4.253 0 40 GIAB CNC(=O)C1CCN(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3)s2)CC1 40087607 NNZUISWXGSWSBT-SOFGYWHQSA-N 388.920 4.066 0 40 GIAB O=C(N[C@H](CN1CCCC1=O)c1ccccc1)c1ccc(OC2CCCC2)cc1 40122160 UUVHHIMKMWHHGM-JOCHJYFZSA-N 392.499 4.102 0 40 GIAB CC(=O)c1ccc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)cc1 40158436 CNUFJBKXFQEJIY-INIZCTEOSA-N 389.496 4.000 0 40 GIAB CC(C)Oc1ccc(CCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 47306484 AXXLDFIOOKTIBX-UHFFFAOYSA-N 380.532 4.045 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1cc(N2C[C@H](C)C[C@@H](C)C2)ncn1 49006734 OQDFWWVNXKAXTQ-HUUCEWRRSA-N 384.549 4.307 0 40 GIAB CCc1ccc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)cc1 49405561 DDIODHKQBPZXKS-UHFFFAOYSA-N 380.473 4.302 0 40 GIAB COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)c(OC)c1 57270822 HQFLQPLFUIBVKX-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CN[C@H](C)c1cccc2ccccc12 57435582 HCJAWUHXGKCRCD-MRXNPFEDSA-N 376.456 4.306 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1cnccn1 58357664 NVPYXGUEUOBCEW-UHFFFAOYSA-N 382.342 4.095 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2F)CC1 58391496 ZZDBXWVKFAXYHV-OAHLLOKOSA-N 390.886 4.027 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N(C)Cc2c(F)cccc2Cl)CC1=O 58955759 PMUBLZRGASJYMU-HOCLYGCPSA-N 388.870 4.047 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2cccc(C(F)(F)F)c2)N1c1ccccc1Cl 64084468 HDHBHSIAKNDTHN-YOEHRIQHSA-N 380.797 4.349 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)[C@H](C)c1c(C)noc1C 65476373 FQWLKERBXRKQAT-HUUCEWRRSA-N 383.492 4.357 0 40 GIAB Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)NCc1ccc(-n2cccn2)cc1 65607007 GVCQMJMWADKGJD-IBGZPJMESA-N 378.476 4.287 0 40 GIAB CC(=O)Nc1c(C)ccc(NC(=O)c2cc(C)n(-c3cccnc3)c2C)c1C 65807657 YPSADRWAKWGZFN-UHFFFAOYSA-N 376.460 4.317 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2cc(C)ccc2C)nc2cc(C)[nH]c2c1=O 67238974 OZXIZXQQBMTYJE-OAHLLOKOSA-N 398.532 4.352 0 40 GIAB CCOCCCn1c(SCc2ccc(F)c(F)c2)nc2ccccc2c1=O 67259187 PGVRTJQOHRLVMC-UHFFFAOYSA-N 390.455 4.394 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cccc2cccnc12)N1CCCCC1 71981171 AKAADEQGDPSWEN-OAQYLSRUSA-N 389.499 4.200 0 40 GIAB C[C@@](O)(CNCc1c[nH]nc1-c1cccnc1)C(c1ccccc1)c1ccccc1 72289915 AFUKSXJKRYSVPX-RUZDIDTESA-N 398.510 4.144 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)NCc2nc(-c3ccc(F)cc3)c[nH]2)cc1 72307490 UNDKROYSPHTHNX-CQSZACIVSA-N 387.480 4.208 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1 72346096 FFNRGDWVONYVCO-MRXNPFEDSA-N 384.911 4.275 0 40 GIAB O=C(Nc1nccs1)c1cccc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72357449 FZFUYFUCAJASFS-MRXNPFEDSA-N 398.532 4.077 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@@H](C)[C@H](O)c3c(F)cccc3Cl)cs2)o1 89656169 JNZJXCBVBSKCGW-QFYYESIMSA-N 394.855 4.356 0 40 GIAB CCCc1nnsc1C(=O)N1CCC(CSc2ccc(OC)cc2)CC1 90608280 OMZNAGIYAYEQNP-UHFFFAOYSA-N 391.562 4.144 0 40 GIAB O=C(C[C@H]1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21)NC1CC1 96053002 PLLZLMCCHXUWKJ-KRWDZBQOSA-N 394.540 4.078 0 40 GIAB Cn1cc([C@@H](O)CNC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc21 96096469 CIQJGNIVPWANGH-NRFANRHFSA-N 398.462 4.266 0 40 GIAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(O)c1 96114482 YHVLHYLNKPYKBS-UGKGYDQZSA-N 399.402 4.030 0 40 GIAB biogenic O=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1c(F)cccc1Cl 96121497 KPKQUEVBJYAQIA-UHFFFAOYSA-N 398.869 4.046 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccccc2F)CC1 96625952 FWUVEFKUDFKBJG-UHFFFAOYSA-N 394.412 4.373 0 40 GIAB COC(=O)c1ccc2nc(C)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c(O)c2c1 101070527 GWSIKCMWRRTOPR-QMHKHESXSA-N 382.504 4.436 0 40 GIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 102152664 KXUAFUGBPADKAL-XYPHTWIQSA-N 397.858 4.485 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4C)[C@H]3C2=O)cc1 102749222 NTWYOLBMNRGCRN-XPWALMASSA-N 398.462 4.355 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H]([C@@H]2CC=CCC2)n2c1nc1ccccc12 216106640 IXIAVJMBTOLWCN-AHRSYUTCSA-N 395.503 4.260 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219361303 POFGFFDDLQYOKQ-RTBURBONSA-N 387.476 4.137 0 40 GIAB CCCOc1cc2c(cc1[C@H]1[C@H](c3ccccn3)N=C3S[C@@H](C)CN31)OCO2 222567396 IKIPGGZFXIEIDM-MRFFXTKBSA-N 397.500 4.188 0 40 GIAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2)c1 224117479 LTRFYHDWTXMTDU-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224136227 UTWSJXSMIPPMPK-NRFANRHFSA-N 394.559 4.344 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224741813 VLZPCTWOTSMMCN-JOCHJYFZSA-N 398.522 4.338 0 40 GIAB COc1cccc(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)c1 225262499 WSIPSVVXFDMKNA-WOJGMQOQSA-N 395.509 4.401 0 40 GIAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)Nc1ccc(F)cc1 253569903 MXZJFFQVUQPSRW-UHFFFAOYSA-N 386.496 4.142 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Cl)cc1O 260759352 GFEYHABLQHPKEU-GPNNCHTKSA-N 375.881 4.039 0 40 GIAB Cc1ccc2nc(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)sc2c1 408736742 GSKKKQBUCRWZNC-QGZVFWFLSA-N 395.484 4.344 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)c(C)c1 409180204 UVPAYMHSCVDFKY-LICLKQGHSA-N 384.432 4.118 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@]3(CCCN3c3ncnc4ccccc34)CC2)o1 585100755 VOSOUSYHXKNBRU-QHCPKHFHSA-N 390.487 4.197 0 40 GIAB Cc1cccc(OC[C@]2(O)COCCN([C@H]3CC[C@H](c4ccccc4)CC3)C2)c1 585287791 RUOMLCIQWFCIAF-VDKIKQQVSA-N 395.543 4.164 0 40 GIAB CC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 585672439 IRUKVIIAMAMMKR-UHFFFAOYSA-N 380.225 4.392 0 40 GIAB Cc1ccnc(-c2ccc(NC(=O)N[C@H](C[C@H]3CCCO3)C(F)(F)F)cc2)n1 653985332 CNIUSODRDVTPFM-HZPDHXFCSA-N 394.397 4.074 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 1268122 SJVGLNAERSTHRX-UHFFFAOYSA-N 383.879 4.480 0 40 GIAB O=C(CS(=O)(=O)c1ccccc1Cl)Nc1ccc(Cl)cc1Cl 1402837 YWCNJPMZJZLKDQ-UHFFFAOYSA-N 378.664 4.059 0 40 GIAB Cc1ccc(-c2cc(C(=O)OCC(=O)NCC(C)C)c3ccccc3n2)cc1 2631744 NUMNLALPEJJNNG-UHFFFAOYSA-N 376.456 4.139 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c(C2=CC(=O)N(c3ccccc3)C2=O)c1C 2700630 PELYZJGAJKTFPM-UHFFFAOYSA-N 392.436 4.167 0 40 GIAB COc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1OC 3250060 VZYJTQIVQJFMTJ-UHFFFAOYSA-N 378.837 4.229 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(Br)c(C)c2)cc1OC 3562146 JXVWWXNFFSBTLH-UHFFFAOYSA-N 378.266 4.346 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 4081737 YOWKGUXERKPEFS-LYLBAIIYSA-N 394.540 4.173 0 40 GIAB biogenic COc1ccc([C@@H](NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c2ccccc2)cc1 4523733 KCRUOQLEMKBFBG-FSSWDIPSSA-N 393.483 4.348 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 4544931 DHHMBCPLWSTIPU-ATNYCFDYSA-N 395.842 4.095 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)c1c(C)[nH]c2ccccc12 4894935 FLVJSFIPCUCZHF-UHFFFAOYSA-N 378.457 4.041 0 40 GIAB Cc1cccc2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12 5181463 CDSWJQQQBSDDGH-UHFFFAOYSA-N 394.525 4.177 0 40 GIAB CCc1cccc2sc(N3CCN(C(=O)c4ccc(C(C)=O)cc4)CC3)nc12 5181564 CRSNNHSLXJERLC-UHFFFAOYSA-N 393.512 4.024 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1N1CCCCC1=O 5330140 KSVDMZNEXPELEF-UHFFFAOYSA-N 384.910 4.028 0 40 GIAB CCC(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccc(C(C)(C)C)cc1 5938715 KPBMQDDUTXIMDQ-UHFFFAOYSA-N 378.472 4.023 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(C(F)(F)F)cc1 6544172 SXENHGBIYVGQFL-UHFFFAOYSA-N 393.390 4.410 0 40 GIAB CCCCn1nc(C(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O 6627835 GAXYOIFUAHPKQB-UHFFFAOYSA-N 399.878 4.419 0 40 GIAB Cc1cc(C)n(CCc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)n1 6665571 RYRFRLVWYQUDBF-UHFFFAOYSA-N 379.508 4.148 0 40 GIAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1cccc(Cl)c1 6808698 UYDXLKCAGBWSQT-UHFFFAOYSA-N 395.890 4.270 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(c2ccc(Cl)cc2)C1=O 6963821 DKPHWLOZYGKTRG-GDNBJRDFSA-N 377.227 4.489 0 40 GIAB Cc1ccccc1OCCOc1ccc(Cl)cc1/C=C1/SC(=N)NC1=O 6973957 CQULMRHIXSYTHQ-GZTJUZNOSA-N 388.876 4.245 0 40 GIAB Cc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 7123290 GVNUXRYXLVHYGU-UHFFFAOYSA-N 382.500 4.227 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CCCC[C@H]3C)cc2)cc1 7486661 XGUSHDHRGREEFZ-QGZVFWFLSA-N 395.503 4.151 0 40 GIAB Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 7609662 UYNPJYRQMLNVPS-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSC1CCCC1 7655787 QPSCNXAHQZJOLQ-UHFFFAOYSA-N 377.428 4.345 0 40 GIAB CC(C)CN(CC(C)C)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 7981302 VANPHANPIVOFEA-UHFFFAOYSA-N 393.531 4.054 0 40 GIAB Cc1sc2nc(COC(=O)Cc3c(Cl)cccc3Cl)nc(N)c2c1C 9945532 ZAPLKOZDEZUHFL-UHFFFAOYSA-N 396.299 4.483 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3csc(C)c3)C1)N2 12181739 CFIWWOUMTHLFHM-CWRNSKLLSA-N 394.491 4.104 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1csc(-c2ccco2)n1 12546041 DJQHFXVYRDBPGB-UHFFFAOYSA-N 389.864 4.145 0 40 GIAB Cc1noc([C@@H](C)Sc2nc3sc(-c4ccccc4)cc3c(=O)n2C)n1 12971225 GXQRMDRFWAYTKY-SNVBAGLBSA-N 384.486 4.207 0 40 GIAB Cc1cc2nc([C@@H]3CCCN(C(=O)CC4CCCC4)C3)cc(C(F)(F)F)n2n1 13226814 IZUPIQUFYVUXLW-OAHLLOKOSA-N 394.441 4.343 0 40 GIAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(C(F)(F)F)c1 13714149 QCKHLEJJAKYIHP-UHFFFAOYSA-N 376.378 4.123 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NCc4ccc(CN(C)C)cc4)cc3c2C1 15140533 AQNWSKIYNIHNHF-MRXNPFEDSA-N 375.516 4.284 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(CCc2ccccc2)C1 19081809 NMKJASKBDHFFJL-IFMALSPDSA-N 379.548 4.240 0 40 GIAB O=S(=O)(c1cccnc1)N1CCCCC[C@@H]1c1cc(-c2cccs2)on1 19339951 ZRCNHNDDDBIAKO-MRXNPFEDSA-N 389.502 4.104 0 40 GIAB O=C(NCCc1nc(-c2ccccc2)cs1)c1cccc(Cn2cccn2)c1 19374335 WOENMCDEBGBYQC-UHFFFAOYSA-N 388.496 4.027 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)c2cccc(F)c2)c1C 19558206 FYEBNQJLYIHZDA-GOSISDBHSA-N 382.439 4.198 0 40 GIAB COc1cccc(Cc2cc(C)nc([C@@H]3CCCN3Cc3cnn(C)c3)c2)c1 19692013 DARIAIDVLDXRCU-QHCPKHFHSA-N 376.504 4.060 0 40 GIAB CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1 19796508 UERBEXZXDRZSOI-UHFFFAOYSA-N 387.505 4.239 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1 19943555 LZSFXPYCWRGHJO-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB COc1ccc(CCN2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)cc1 20403870 PLQRJRHKKAALQF-UHFFFAOYSA-N 391.467 4.075 0 40 GIAB biogenic CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 22195090 UNZANDCZSYFJFA-GOSISDBHSA-N 397.500 4.147 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2Cl)c1 24153144 SFZGOXYWAGKDLF-UHFFFAOYSA-N 395.889 4.306 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(Br)cn1 27975743 IDYIUYGCZPDERH-INIZCTEOSA-N 375.266 4.129 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccn(Cc2ccc(F)cc2)n1 28225315 VVKGULKLFJFWSE-CQSZACIVSA-N 387.842 4.438 0 40 GIAB Cc1ncc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)cc2)o1 29857680 HQPKORSZTLCLIH-MRXNPFEDSA-N 395.484 4.202 0 40 GIAB CC[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1OC(F)(F)F 30426807 FDOAAKYXQAQAPU-LBPRGKRZSA-N 391.436 4.345 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1sc2nc(C)nc(C)c2c1C 30559116 XKKBAARBXPZJNP-UHFFFAOYSA-N 387.480 4.427 0 40 GIAB CCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(F)cc3Cl)ccc12 32755221 KPVVEFXUIVLTQZ-UHFFFAOYSA-N 396.823 4.306 0 40 GIAB C[C@@H](c1cccs1)N(C)C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 32842028 MERMIPORRGXEJF-BZSISCHUSA-N 388.577 4.380 0 40 GIAB NC(=O)c1ccc(-c2csc(NC(=O)CCCSc3ccccc3)n2)cc1 32925881 DDBWSKXAPFCFLG-UHFFFAOYSA-N 397.525 4.420 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)Nc4ccc(F)cc4F)ncnc3c2c1 33172498 XDZDMWIFNPGLQY-UHFFFAOYSA-N 384.411 4.429 0 40 GIAB COc1ccc(-c2nnc3sc(/C=C/c4ccc(C)cc4)nn23)cc1OC 35324125 OFNLLZVDOUKEKM-DHZHZOJOSA-N 378.457 4.349 0 40 GIAB Cc1ccc(SCCCC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)cc1 38499354 MXZIIBJYVLOIIG-UHFFFAOYSA-N 385.493 4.333 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)cc1 44883801 AZTYMOXGSZPBEC-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1ccc(OC[C@@H]2CCCO2)cc1 46507987 IXEXVWPHFZWUME-KRWDZBQOSA-N 384.457 4.142 0 40 GIAB FC(F)(F)c1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1 48344282 CKFGEUHRIUODJB-UHFFFAOYSA-N 377.351 4.115 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccn(-c2cccc(Cl)c2)n1 57488338 LFCYIYCWHCEDLG-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)c3cnn(-c4ccccc4)c3C3CC3)ccc12 57676287 MWNOSTQYIXLDAL-UHFFFAOYSA-N 385.423 4.417 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)NCC(c1ccccc1)c1ccccc1 57767521 KDSIACZJOZUBQV-UHFFFAOYSA-N 393.508 4.042 0 40 GIAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccs3)o2)cc1OC 58197194 YZXQTBGCRVDXDZ-SNVBAGLBSA-N 376.459 4.179 0 40 GIAB COc1ccc(-c2csc(Cc3nc(-c4ccccc4OC)no3)n2)cc1 67246049 XXZPUIAICOKDSL-UHFFFAOYSA-N 379.441 4.468 0 40 GIAB c1ccc2c(Cc3nn4c(CN5CCCCCC5)nnc4s3)cccc2c1 71260601 RELARWMQMLXPDI-UHFFFAOYSA-N 377.517 4.306 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC[C@@H]2CCCO2)cc1Cl 71808650 PRYPUVRSXLWLSG-ZBFHGGJFSA-N 393.915 4.045 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)Cc1cccc(Br)c1 72064072 KGYFYFZLJJLNPV-UHFFFAOYSA-N 389.293 4.016 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N(C)Cc1ncc(-c2ccccc2)[nH]1 84040988 MVUWEDRTNULTMO-HNNXBMFYSA-N 382.895 4.498 0 40 GIAB CNC(=O)c1cccc(C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)c1 89391921 POZUYHAPZFSTEK-HSZRJFAPSA-N 384.479 4.029 0 40 GIAB CC(C)Oc1cccc(NC(=O)c2cccc(I)c2)c1 100449119 ZXNNCEIWOSFXJQ-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@H]1C2 102282962 IFEOFLSKTFQSHK-MRBYEJRBSA-N 381.847 4.462 0 40 GIAB CCOc1ccc2cc(C(=O)N3CCC[C@@H](CN4CCCCCC4)C3)[nH]c2c1 103093258 UVOXEOXUGNMCJN-SFHVURJKSA-N 383.536 4.295 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCCc1cccc(OC(C)C)c1 219356204 GLFLJWJFPYXKEU-JOCHJYFZSA-N 385.504 4.389 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1 219361514 POFGFFDDLQYOKQ-OALUTQOASA-N 387.476 4.137 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)c(C)c1C 223631569 VQCBXMUDWMPVPW-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224443072 YWXYPBKPQPOGTD-UHFFFAOYSA-N 394.496 4.150 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 224774156 ZEERNSGGYWLCAH-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 225266441 XBOMQLSGGZVLGR-GFCCVEGCSA-N 384.423 4.468 0 40 GIAB CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccc(Br)cc1 226328993 AYOGUHWZFYZZGT-UHFFFAOYSA-N 384.657 4.179 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC(Oc2ccncc2Cl)CC1 253473228 STPJFAHQKPTEST-UHFFFAOYSA-N 381.259 4.081 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2CCCC(=O)O)N1c1cccc(C(F)(F)F)c1 257202384 ALNHEDUMIHEAEI-IRXDYDNUSA-N 384.442 4.392 0 40 GIAB CCC(CC)C(=O)N1CCC(c2n[nH]cc2C(=O)N(CC)c2ccccc2)CC1 257287013 POAMGPBTPLTSKG-UHFFFAOYSA-N 396.535 4.219 0 40 GIAB COc1cc(C)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409007290 OYYQAFIJPLEKMD-UYRXBGFRSA-N 383.469 4.291 0 40 GIAB O=C1Nc2ccccc2S/C1=C\c1ccc(I)cc1 409097162 HSAXAFOTQUSZDH-ZROIWOOFSA-N 379.222 4.377 0 40 GIAB COc1ccc([C@@H]2CCN(C(=O)Nc3ccc(C(=O)NC(C)(C)C)cc3)C2)cc1 506135571 MUXPLJCYERXTQV-GOSISDBHSA-N 395.503 4.245 0 40 GIAB CC(C)n1ncc2cc(NC(=O)[C@H]3CCCCN3Cc3ccccc3)cnc21 531291257 AWABGSFDMVAFOQ-HXUWFJFHSA-N 377.492 4.005 0 40 GIAB Cc1nnc(-c2cccc(NCc3c[nH]nc3-c3ccc(Cl)cc3)c2)n1C 532985214 IPZDHHMLWIWDGT-UHFFFAOYSA-N 378.867 4.446 0 40 GIAB Cc1ccccc1[C@@H]1CC(=O)c2c(nc3c(cnn3-c3cccc(F)c3)c2N)C1 584906182 HCLFWMGVUKKVLE-AWEZNQCLSA-N 386.430 4.363 0 40 GIAB CCOc1ccc(CN[C@H]2CCC[C@@H](Oc3ccc(Cl)cc3)[C@@H]2O)cc1 585289614 SMLRRVYGHQKZSU-PWRODBHTSA-N 375.896 4.189 0 40 GIAB C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC[C@@](C)(c3ccccc3)CC2)c1 1568901368 MCUWFVULWUQLDI-HSZRJFAPSA-N 378.472 4.101 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc(Cl)cc(Cl)c1 1664379295 VDAVWRMPKSUFPO-SFHVURJKSA-N 396.295 4.159 0 40 GIAB CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccccc2)cc1 639402 OWNWTVWIPGHKNN-UHFFFAOYSA-N 386.407 4.086 0 40 GIAB COc1ccc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)cc1OC 1018232 KEXJHTQBGYYCMN-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB O=C(COC(=O)CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1972614 ISLQJWOMNWZCPO-UHFFFAOYSA-N 385.769 4.473 0 40 GIAB CCSc1nc(NC[C@H]2CCCO2)c2c3c(sc2n1)COC(C)(C)C3 2368025 DXMZFAFGWDRMCQ-LLVKDONJSA-N 379.551 4.246 0 40 GIAB COc1cccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2N)c1 2376751 GEAPSVSGSZYZSF-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21 2403038 GUJJHFOENSPRDS-UHFFFAOYSA-N 392.459 4.472 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)CC2 2616531 LUISXHLPXDXJIS-VOTSOKGWSA-N 391.389 4.321 0 40 GIAB O=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F 3082324 RMFGHBKIYTYGHG-UHFFFAOYSA-N 390.283 4.279 0 40 GIAB COc1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 3357269 PITYBUMXGDSFIQ-UHFFFAOYSA-N 388.895 4.405 0 40 GIAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCCC1 3396240 RFXGXPTUSIABSF-UHFFFAOYSA-N 379.894 4.319 0 40 GIAB O=C(CNc1ccccc1Oc1ccccc1)Nc1ccc2c(c1)OCCO2 3398698 JGTFVUFCKFBUIU-UHFFFAOYSA-N 376.412 4.301 0 40 GIAB Brc1c(CSc2nnc(-c3ccccc3)o2)nc2ccccn12 4150378 RRDAESFCBJNHGQ-UHFFFAOYSA-N 387.262 4.439 0 40 GIAB O=C(COc1ccccc1)NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1 4315824 PVHHANUCUXMTCW-UHFFFAOYSA-N 387.892 4.017 0 40 GIAB COc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1 4339038 VFIBTMUVKWGMED-UHFFFAOYSA-N 396.468 4.144 0 40 GIAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NC1CCCC1 4356335 MWRGAVXMHWYZLC-UHFFFAOYSA-N 392.322 4.057 0 40 GIAB Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12 4359235 LSPUZLJQVZDQQX-UHFFFAOYSA-N 396.541 4.423 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816558 RZKNFIPXARSHHQ-NHCUHLMSSA-N 390.487 4.319 0 40 GIAB CCOc1ccccc1OCc1nn2c(-c3ccc(Cl)cc3)nnc2s1 4938715 NHPJZIWOLBWOFS-UHFFFAOYSA-N 386.864 4.484 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)o2)c(OC)c1 5392062 MDGCTWPANKKTSW-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB Cc1cc(NC(=O)COC(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2)no1 5417850 JYZGMWDFIAHKCA-LDADJPATSA-N 396.830 4.359 0 40 GIAB COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)c1 5498112 QTTHNTRCWBIFSC-UHFFFAOYSA-N 376.412 4.356 0 40 GIAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc1 6376782 HIQAIRBYHSEZDS-KRWDZBQOSA-N 394.393 4.107 0 40 GIAB Cc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1C 6438993 YVQNAHIMTXVLGX-FQEVSTJZSA-N 398.503 4.352 0 40 GIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3ccsc3)c(C)c12 6623929 MRVNLUUFEUCGSF-UHFFFAOYSA-N 395.480 4.427 0 40 GIAB biogenic O=C(CN1CCCCC1)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1 6669377 KVBQTSOLLZGTPC-UHFFFAOYSA-N 380.419 4.024 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1 7323312 YWBQCPHUESOYJY-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB Cc1c(CSc2nnc(-c3ccncc3)n2C)noc1-c1ccc(F)cc1 8754398 LFPMPYGXFTYYOP-UHFFFAOYSA-N 381.436 4.272 0 40 GIAB Cc1cccc(-c2nnc3s/c(=C\c4ccc(-c5ccccc5)cc4)c(=O)n23)c1 9187897 DRKODZKZIVXCOP-QNGOZBTKSA-N 395.487 4.341 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(C=O)cc1Br 9363342 VUINUQMMMPATIL-UHFFFAOYSA-N 382.641 4.241 0 40 GIAB CC(C)Oc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1 11913737 AONCOZFYGIVYFX-CYBMUJFWSA-N 385.395 4.069 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1cccc(OCC)c1 12063466 JWSWTGJWPAJSPW-QFIPXVFZSA-N 391.471 4.445 0 40 GIAB C/C=C/c1ccc(OCC(=O)N[C@@H](c2ccccc2)c2ccncc2)c(OC)c1 12608527 VDZOTGGIACQLNP-MLENBVEFSA-N 388.467 4.408 0 40 GIAB COc1cccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 12822153 FGXIORVNDWSAMF-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB C[C@@H](NCC(=O)Nc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)CCCC2 12936071 KQNWKKDTIYYMQY-LJQANCHMSA-N 391.559 4.451 0 40 GIAB OC[C@@H](CNc1ncnc2scc(-c3ccc(F)cc3)c12)Cc1ccco1 12937090 GBIUKHILTNXCDO-CYBMUJFWSA-N 383.448 4.354 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCCC2)N1CCc2ccccc2C1 12979401 UGSFYSDLUQPYLB-UHFFFAOYSA-N 375.447 4.089 0 40 GIAB COC(=O)c1cc2ccccc2cc1OCC(=O)N1CCSc2ccccc21 12983054 XZBJHXWXVQSPLY-UHFFFAOYSA-N 393.464 4.144 0 40 GIAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 14002847 ICKDGVINZWXOSM-UHFFFAOYSA-N 380.488 4.337 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCC2(c3ccccc3)CCOCC2)cc1 16968925 DDWLXHYRXCHBEP-UHFFFAOYSA-N 381.516 4.228 0 40 GIAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)c1ccccc1 18209756 HSNNGRZIBLGUMY-BBRMVZONSA-N 390.365 4.413 0 40 GIAB CC(=O)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19017270 KOCKBHOZBOBDJE-FQEVSTJZSA-N 391.450 4.495 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1 19559029 JCJLVDYRGMXZSY-KRWDZBQOSA-N 382.851 4.111 0 40 GIAB Cc1nccn1Cc1cccc(NC(=O)c2cc(-c3cccc(F)c3)no2)c1 19718152 SPJVEAULZVWUKA-UHFFFAOYSA-N 376.391 4.286 0 40 GIAB CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)n2c1nc1ccccc12 20729049 CPIUNSQXBXJIEJ-SFHVURJKSA-N 396.878 4.406 0 40 GIAB Cc1cccc(OC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1 22391903 KOQFQCNYBADNKQ-UHFFFAOYSA-N 381.501 4.439 0 40 GIAB O=c1c2ccccc2nc(CN2CCc3sccc3C2)n1-c1ccc(F)cc1 24149088 ACBNZCVWXTZQDX-UHFFFAOYSA-N 391.471 4.145 0 40 GIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1nnsc1Cl 24212561 KHKHCJWDPDHVET-UHFFFAOYSA-N 393.727 4.349 0 40 GIAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(C)C1CCCCC1 26957268 WTFSGGRXUFVQGD-UHFFFAOYSA-N 399.560 4.094 0 40 GIAB CCOc1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OCc1cccnc1 31891807 IIKNRBHQUXZHBK-UHFFFAOYSA-N 396.472 4.041 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 32759564 IYJCNVHQLRQWIJ-BIJVOYDHSA-N 380.532 4.012 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 32817134 YBJQCXRNCDGFOP-UHFFFAOYSA-N 393.892 4.074 0 40 GIAB O=C(c1cccc(N2CCCC2=O)c1)N1CCC(c2c[nH]c3ccccc23)CC1 32882692 AOJZRFZRZRTUBS-UHFFFAOYSA-N 387.483 4.315 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)n2c(nc3ccccc32)N1 35315880 FJHABGXFYSGEIX-JOCHJYFZSA-N 396.450 4.464 0 40 GIAB CCN(Cc1cccc(NC(=O)CCc2cccs2)c1)C(=O)C(F)(F)F 36759755 VNLWSZGYRYLUSG-UHFFFAOYSA-N 384.423 4.230 0 40 GIAB c1ccc(-c2ncc3c(n2)CCN(c2ncnc4sc5c(c24)CCC5)C3)cc1 40139283 IJLDOPJRJBPSFW-UHFFFAOYSA-N 385.496 4.200 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 41612554 YONWGXJHDRXGKR-NRFANRHFSA-N 391.515 4.144 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccc(C)cc2)cc1 44086490 NBBSWWWMVIOMRX-UHFFFAOYSA-N 395.528 4.473 0 40 GIAB O=C(CCNc1ncccn1)Nc1nc(-c2ccc3ccccc3c2)cs1 45764306 CVAOFSSCUNLANZ-UHFFFAOYSA-N 375.457 4.194 0 40 GIAB Cc1ccc([C@@](O)(CCNC(=O)Nc2nc3ccccc3s2)C(F)(F)F)o1 46918826 OUTBIYHZVPFXFC-INIZCTEOSA-N 399.394 4.159 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(OC)cc1C 49005589 QWBJGFIECRAKHI-UHFFFAOYSA-N 378.476 4.481 0 40 GIAB COc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(C)cc2)no1 57486804 WWDXFXBOCRADER-UHFFFAOYSA-N 388.427 4.161 0 40 GIAB Cc1cc(NC(=O)c2ccc3nsnc3c2)ccc1NC(=O)c1ccco1 59294363 OMHAOQBWSAVZRM-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB Cc1cccc(C)c1OC1CCN(C(=O)Cc2c(C)nn(C(F)F)c2C)CC1 65551202 NJBJXNIGARBHOH-UHFFFAOYSA-N 391.462 4.124 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC(C)(C)O1 65610946 ITORIWFWIJREMP-HNNXBMFYSA-N 395.528 4.495 0 40 GIAB Cc1ncsc1C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 65781964 PMCCFOWALBAUKV-UHFFFAOYSA-N 394.283 4.221 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2)C2Cc3ccccc3C2)c1 72309005 DMDKWKGJQRVNSQ-UHFFFAOYSA-N 399.494 4.258 0 40 GIAB O=C(NCc1ccc(Br)cc1)c1cn[nH]c1-c1ccc(Cl)cc1 72328900 NUNVLNLEFCUKQO-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1)Nc1nccs1 72348879 UJBIPBMEMILHDS-MRXNPFEDSA-N 396.491 4.162 0 40 GIAB Cc1noc(C)c1CCn1cc(-c2nc(-c3ccccc3Cl)no2)ccc1=O 77100784 OANHWEQIFVTNPJ-UHFFFAOYSA-N 396.834 4.066 0 40 GIAB CCSc1ccc(Cl)cc1C(=O)N[C@@H](C)[C@H](O)c1ccc(OC)cc1 95444118 NPUMBTZRXJZHAO-SGTLLEGYSA-N 379.909 4.313 0 40 GIAB Cc1cc(NCc2ccc(-n3cnc4ccccc43)cc2Cl)n2ncnc2n1 95452441 NWHHAPMGMGJQKN-UHFFFAOYSA-N 389.850 4.037 0 40 GIAB CN(C)C(=O)C[C@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)c2ccccc21 96242070 FVINKBALNRQRIN-IBGZPJMESA-N 382.548 4.093 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=S)Nc1ccc(F)cc1 100427053 HEYGGEODYJRMIB-IRXDYDNUSA-N 377.529 4.070 0 40 GIAB Cc1cc(N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)n2nc(C(F)(F)F)nc2n1 109030567 DSPAHDPBSOHCLI-YGRLFVJLSA-N 391.397 4.337 0 40 GIAB COc1ccc(Br)c(C(=O)NC[C@H](OC)c2ccccc2Cl)c1 121881159 QSLLUIMYFBXMKY-INIZCTEOSA-N 398.684 4.229 0 40 GIAB CCc1nc2ccccc2n1CC(=O)Nc1cccc(CN2CCC(C)CC2)c1 141579885 ISZLBXIXKLMZGD-UHFFFAOYSA-N 390.531 4.469 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Cl)c1OC 222573264 CRWYQJVFDJPHPJ-MZPVMMEZSA-N 389.908 4.342 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1 223760018 ZISSLCABDNUEBR-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223806131 HLIHXAIUHZLSBV-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB Cc1cc(OCC(=O)NC[C@H](C)c2ccccc2)cc(C)c1Br 224243936 XDCQBZJVFCWZKB-HNNXBMFYSA-N 376.294 4.365 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1OC 224585254 CFIVPAPXNXJMSC-WOJBJXKFSA-N 378.501 4.089 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)ccc21 225101910 FKMHNXZWXGBGMS-UHFFFAOYSA-N 384.501 4.398 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108663 YDLXQRJFYHRFAL-KRWDZBQOSA-N 384.501 4.496 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2C)c1 225200246 HOWWGJOOJMTXGN-KRWDZBQOSA-N 388.533 4.187 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225225279 JRJUNPMYACEFBZ-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1ccccc1CSCCNC(=S)Nc1ccc(N2CCCC2=O)cc1 225362175 QQWCZNWUYKVKFM-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(OC)cc1OC)c1ccc(OC)c(OC)c1 225718382 WDDOVXJQWQIRLX-HNNXBMFYSA-N 390.505 4.159 0 40 GIAB CC[C@H](NC(=S)Nc1ccc(C)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 225723415 JNBGTECCQIUCTA-KRWDZBQOSA-N 396.965 4.490 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(C)C)ccc21 225725762 PQNAJLPRBDRUGB-UHFFFAOYSA-N 390.530 4.397 0 40 GIAB CC[C@@]1(C)C[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC 256053468 ROIXBUHTHYSRNG-XZOQPEGZSA-N 379.456 4.257 0 40 GIAB CCN(CC)c1cc2[nH]c(O)nc2cc1NC(=O)Cc1cccc2ccccc12 408534361 QQETWSAHSFLUGK-UHFFFAOYSA-N 388.471 4.449 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)c(C)c1 408584117 LSSYFGMVCNYWER-UHFFFAOYSA-N 389.521 4.190 0 40 GIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O 409087648 JGLWFALMUBONAI-ZTMOJVSCSA-N 389.454 4.029 0 40 GIAB O=C(O)c1cccc(CSc2nnc(COc3ccc(Cl)cc3)o2)c1 409385053 IJRPAMXDASIZEE-UHFFFAOYSA-N 376.821 4.293 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2C)c1 409411215 UWNQEGDJIHJGSQ-ABSDTBQOSA-N 398.528 4.023 0 40 GIAB CC(C)c1c(NC(=O)N2CCOCC(F)(F)C2)cnn1-c1ccccc1Cl 575159252 TUIDJCSFQUSMNM-UHFFFAOYSA-N 398.841 4.149 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCc2[nH]nc(-c3ccccc3C)c2CC1 585110345 HXYPGJJZQJMORB-UHFFFAOYSA-N 395.890 4.288 0 40 GIAB C[C@](O)(CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)Cc1ccsc1 618255097 KVBQJSPNNOQKCV-LJQANCHMSA-N 377.937 4.323 0 40 GIAB CSc1ncccc1C(=O)NC[C@@H](O)c1ccc(-c2cccs2)s1 618255419 CIAJBOZAKLUHNV-GFCCVEGCSA-N 376.528 4.057 0 40 GIAB CCC(CC)C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1C(C)C 643567144 SYSGNLUYWMUXQJ-HXUWFJFHSA-N 388.552 4.221 0 40 GIAB O=C(Nc1nc(O)c2c(n1)CCCC2)c1cc(-c2ccccn2)ccc1Cl 1528206315 XLBACKPAXDAYGN-UHFFFAOYSA-N 380.835 4.029 0 40 GIAB Cc1c(-c2nnc3sc(-c4ccccc4F)nn23)cnn1-c1ccccc1 632852 IJLNFIYAVVKZSW-UHFFFAOYSA-N 376.420 4.153 0 40 GIAB CC[n+]1cn(C[C@@H](O)COc2cccc3ccccc23)c2cc(C)c(C)cc21 781051 VDUWPYLJTVEQQQ-HXUWFJFHSA-N 375.492 4.159 0 40 GIAB CC(C)[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 802413 KPBIRKYPIXGNJM-JTQLQIEISA-N 385.030 4.005 0 40 GIAB CN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 989605 VIXARLBZWDANFC-UHFFFAOYSA-N 391.862 4.392 0 40 GIAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(NN)ncnc4c23)CO1 1301676 HYQZCWJVWHZWGS-UHFFFAOYSA-N 377.473 4.043 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccn(Cc2ccccc2)c1=O 1391156 BBFRAUXXEOPTED-UHFFFAOYSA-N 388.345 4.048 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Br)cc2F)cc1 2660091 FHLMCFYCVXBWPB-UHFFFAOYSA-N 397.269 4.277 0 40 GIAB O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccncc1 2660464 LWFAGRPVRCZTPD-UHFFFAOYSA-N 393.402 4.288 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc2ccc(=O)oc2c1 3282520 NMHLZSYHCAGBIA-UHFFFAOYSA-N 381.428 4.117 0 40 GIAB CCCNC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3308890 JCQDZORJYISQEQ-UHFFFAOYSA-N 388.876 4.300 0 40 GIAB Cc1ccc(C)c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1 3320160 RMVRPFRGJBXYPU-UHFFFAOYSA-N 382.485 4.418 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4ccccc4c3)sc2c1 3337264 FGUUWRNCWSGPNO-UHFFFAOYSA-N 382.466 4.105 0 40 GIAB CCc1ccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)cc1 3461267 AGQFBIJLZYXQEQ-UHFFFAOYSA-N 396.497 4.190 0 40 GIAB CCCCC1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(F)(F)F)C1 4163522 XPYXFVNJNIVCRY-AWEZNQCLSA-N 393.203 4.092 0 40 GIAB CCCCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCC1)c1cccs1 4570679 MDTRVLFFRQOTFV-CQSZACIVSA-N 376.444 4.039 0 40 GIAB CC(=O)N1CCCc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 5099238 WIOHKAFRXJJIFQ-UHFFFAOYSA-N 393.270 4.310 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 5246313 FQBHISLOYWKYMD-LJQANCHMSA-N 390.370 4.287 0 40 GIAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)c2cc(C)c(C)cc2C)C1=O 5262027 TUGKZPHZPOYJGH-QFIPXVFZSA-N 398.890 4.305 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)Oc1ccc(Br)cc1Cl 5464079 JYDKPGKRVAUXDK-UHFFFAOYSA-N 383.625 4.022 0 40 GIAB Cc1ccc(S(=O)(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)c(C)c1 5553211 FIODXMRNPDESHC-UHFFFAOYSA-N 388.448 4.102 0 40 GIAB COc1ccc(NC2=NN=C(c3cc(C)n(C[C@@H]4CCCO4)c3C)CS2)cc1 5859288 LGGCSPQKWQRIDG-SFHVURJKSA-N 398.532 4.212 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 6112661 AXSGJZFDQFXCKM-MRXNPFEDSA-N 389.430 4.431 0 40 GIAB biogenic CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCC)c2)c1 6386550 ZMGZQSBOSHYGLM-UHFFFAOYSA-N 399.516 4.341 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 6479514 PJVVZMIBSHIBLN-UHFFFAOYSA-N 378.457 4.268 0 40 GIAB CCc1cccc(C)c1NC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1 7071743 CBGHWTFPLDJDJS-UHFFFAOYSA-N 395.459 4.196 0 40 GIAB O=S(=O)(c1ccccc1Cl)N1CCC[C@H]1c1nc2ccccc2s1 7217443 ODXGWUYWHCWXNK-AWEZNQCLSA-N 378.906 4.476 0 40 GIAB O=C(c1ccco1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1 7424457 NQWPKFWLUUOORK-UHFFFAOYSA-N 386.864 4.476 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1C1CC1 7617338 PCMVVBPIFDJKDN-UHFFFAOYSA-N 380.473 4.445 0 40 GIAB Cc1ccc(SCCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1 7740209 WHYRMLKEFNIOKU-FQEVSTJZSA-N 383.513 4.214 0 40 GIAB Cc1ccc(C(=O)[C@H](Sc2n[nH]c(=O)n2C2CC2)c2ccc(C)cc2)cc1 8212693 AJFJMUDQZGLRJH-LJQANCHMSA-N 379.485 4.239 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=C(Cl)CCCC1 8735464 VAVBLRXBTIMEFZ-UHFFFAOYSA-N 396.940 4.175 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3c(C)nn(C)c3C)n2)cc1Cl 10823847 UOBBYQIKDAJLTM-UHFFFAOYSA-N 390.896 4.004 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccccc4Cl)c3)cn2n1 11693524 MSWFYRZEXCJQBJ-UHFFFAOYSA-N 396.809 4.450 0 40 GIAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3ccccc3)cs2)cc1 11695018 LHHMHTXWXMDGIC-UHFFFAOYSA-N 398.509 4.308 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC 11916235 QQMOOUYWDDCIBA-UHFFFAOYSA-N 388.851 4.126 0 40 GIAB Cc1cccc(OCCCNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1 12397747 MYYXLNCWKSUDMG-UHFFFAOYSA-N 378.428 4.039 0 40 GIAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2ccncc2)n(C(C)C)c1C 12408092 DIJPVNIYJMEFSB-UHFFFAOYSA-N 397.500 4.166 0 40 GIAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 12526939 CMAZTEOFRWUXIG-OAHLLOKOSA-N 385.895 4.087 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1 12996838 UZTGVBVNAACPLX-FQEVSTJZSA-N 388.423 4.004 0 40 GIAB O=C(NC1=N[C@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)c1ccc(Cl)cc1 14010417 GWYKAQDZQDOMKR-ZWKOTPCHSA-N 396.878 4.285 0 40 GIAB O=C(NCc1cccc(F)c1)c1cc([C@H]2CCCN(Cc3ccccc3)C2)no1 19371977 FUMJIMZNZQWWBU-IBGZPJMESA-N 393.462 4.123 0 40 GIAB CCCNC(=O)c1cc([C@H]2CCCN(Cc3cccc4ccccc34)C2)no1 19503705 XYGILKPYSUWMKS-IBGZPJMESA-N 377.488 4.347 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NC3(CN4CCCC4)CCCCC3)cc2)n1 19574442 VJGOORVAYCCOCM-UHFFFAOYSA-N 394.563 4.077 0 40 GIAB Cc1cccc(NC(=O)c2nnc3c(-c4ccc(Cl)cc4)cnn3c2C)c1 19817084 AZCJDEUZPQRLJD-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB CCN1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)CC1 20096553 JJWVJRGVKYDWSQ-UHFFFAOYSA-N 377.532 4.279 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1OC 20107040 VYWLKICTLZXXAX-MSOLQXFVSA-N 396.531 4.427 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc(Cl)c3C)cc2C[C@H]1C 20449060 XUUHHJZVBWUCAF-GFCCVEGCSA-N 392.908 4.001 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 21047389 SRKCRWRHXRODBR-UHFFFAOYSA-N 380.444 4.258 0 40 GIAB Cc1ccc(N(Cc2ccccc2)C(=O)[C@H]2CCCN(c3ncccn3)C2)cc1 23113081 MCKUYZICTSHMOZ-NRFANRHFSA-N 386.499 4.235 0 40 GIAB Cc1cc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c2ccccc2n1 23372149 QAENAFKWAGOOAQ-UHFFFAOYSA-N 393.374 4.001 0 40 GIAB CC[C@@H](Sc1nc2ncc(Br)cc2[nH]1)C(=O)Nc1ccccc1 24716137 DABRJLLKYOJGJM-CYBMUJFWSA-N 391.294 4.230 0 40 GIAB CCCCN(CCCC)CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 25175653 QWZBFPZYZXJMPU-LDADJPATSA-N 390.505 4.311 0 40 GIAB Cc1ccccc1OCC(=O)Nc1cc(-c2ccc(Br)cc2)no1 27743918 GNPHNEDICWYXDR-UHFFFAOYSA-N 387.233 4.430 0 40 GIAB Cc1cc(C)cc(OCCC(=O)N(C)Cc2nc3ccccc3n2C(F)F)c1 29993202 OBSLWHQCQLBWIH-UHFFFAOYSA-N 387.430 4.476 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 30753719 AMXDKLPQBVSLAJ-UHFFFAOYSA-N 388.515 4.097 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)c2occc2COc2ccccc2)c1 31310441 AZMLOSCWAYCJCK-OAHLLOKOSA-N 378.428 4.308 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 32986480 UTKOVTGJSFJTJY-PTLNDYHLSA-N 386.561 4.133 0 40 GIAB COc1ccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)cc1 35311083 BIHCHVAYFZRKHF-UHFFFAOYSA-N 393.424 4.021 0 40 GIAB CCc1nc(SCC(=O)Nc2ccccc2-c2ccccc2)[nH]c(=O)c1C 35314484 DIQGVCPDCBPZHR-UHFFFAOYSA-N 379.485 4.039 0 40 GIAB Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1cccc(Cl)c1 38486904 WCJNAOGMOGJGDC-UHFFFAOYSA-N 397.847 4.022 0 40 GIAB C[C@H](C(=O)NCc1cccs1)N1CCC(c2nc3ccccc3s2)CC1 40001155 AVBGGOFVASKFFN-CQSZACIVSA-N 385.558 4.242 0 40 GIAB CCS(=O)(=O)c1ccccc1NC(=O)c1cc(F)c(Cl)cc1Cl 40074541 JZBQDGDBNNGJSS-UHFFFAOYSA-N 376.236 4.178 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)cc1 44757933 WDYLRLQRMSAXBO-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB O=C(NC1CCCCC1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 46078925 WEKMDVPIWBZBFO-UHFFFAOYSA-N 380.463 4.481 0 40 GIAB COc1ccc(OCCC(=O)NCc2ccc(CN3CCCC[C@@H]3C)cc2)cc1 48355915 ZUTVBUHMHPJHFW-IBGZPJMESA-N 396.531 4.155 0 40 GIAB CCCCOc1ccc(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)cc1 57720100 QKSYWXSCQFCGMF-UHFFFAOYSA-N 395.547 4.243 0 40 GIAB COc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)cn1 58029468 KLUKXTSXVLHMLW-UHFFFAOYSA-N 379.464 4.028 0 40 GIAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1OC 58197350 UDFNODQLQMOVCD-GFCCVEGCSA-N 375.494 4.117 0 40 GIAB Cc1nn(C(F)F)c(C)c1CC(=O)Nc1ccc(N2CCCCCC2)cc1 58416462 SUGDILZTNYZYHB-UHFFFAOYSA-N 376.451 4.457 0 40 GIAB Cc1ccc(-n2nnnc2SC[C@H](O)c2ccccc2C(F)(F)F)c(C)c1 60522606 IHHHWBSLSHEPLT-INIZCTEOSA-N 394.422 4.124 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(OC)cc3)o2)cc1 63888341 HXOOAJVYZNMRKG-UHFFFAOYSA-N 394.427 4.098 0 40 GIAB C[C@H](COCC(F)(F)F)NC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 67710739 WWHHQZOHOQLTGJ-DGCLKSJQSA-N 387.427 4.110 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(-c3cccc(F)c3)n2)C1 72349465 YCCJGCUSQBXBJE-GOSISDBHSA-N 375.447 4.231 0 40 GIAB O=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H](c2nnc(C(F)(F)F)o2)C1 77197772 DOBHPCWJDUCGBU-MRVPVSSYSA-N 394.180 4.415 0 40 GIAB CC(=O)N(CCC(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@H]1C)Cc1ccccc1 95455921 HAUVBBNRMUSMCW-DLBZAZTESA-N 382.479 4.099 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@H](c1ccc(F)c(F)c1F)SCC(O)=N2 95477616 VGIVHJCAOCFFTJ-HNNXBMFYSA-N 383.395 4.133 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[C@H](S(=O)(=O)c2ccccc2)C1 96025424 IZCPHPIJSFLTBX-AWEZNQCLSA-N 399.299 4.074 0 40 GIAB CCOc1ccc(N2C(=O)C[C@@H](Nc3cccc(Cl)c3Cl)C2=O)cc1 101276317 DVCRRTXDLUMCME-OAHLLOKOSA-N 379.243 4.136 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 102816737 NPMJLSCRFLUSCY-DQCONPEVSA-N 387.483 4.333 0 40 GIAB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N/Nc1ccc(Br)cc1 111912486 IYXQHFLDEJQACF-HMMYKYKNSA-N 391.656 4.293 0 40 GIAB COC(=O)c1cc(NC(=O)C2CCN(c3ccc(C)cc3)CC2)ccc1Cl 219857918 FUJVQDSDMCIZHC-UHFFFAOYSA-N 386.879 4.290 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 224211991 AWWQCEJGFLLTGZ-CQSZACIVSA-N 377.868 4.001 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224997400 PCFUAFZWNLMIKH-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225054118 FAFVMGTVXLWMRV-OALUTQOASA-N 398.572 4.419 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2ccc(C)cc2)c1C 225293188 XHWGYUJKLRQQFO-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB COC(=O)c1c(NC(=O)C2(c3ccccc3)CCOCC2)sc2c1CCCC2 225798659 QCHUJCRSVHYLFR-UHFFFAOYSA-N 399.512 4.100 0 40 GIAB COc1cccc(Cc2ccc([C@@H]3CCCN(c4cc(C)nc(C)n4)C3)nc2)c1 257281300 OONFPZZHCBVOOK-OAQYLSRUSA-N 388.515 4.472 0 40 GIAB COc1ccc(Nc2cc(C)nc([C@H]3CCN(Cc4cn(C)nc4C)C3)c2)cc1 257334421 YFUJNHOMALXAQE-SFHVURJKSA-N 391.519 4.174 0 40 GIAB CC[C@H](C)[C@H](NC(=O)Nc1ccc(C(=O)OC)cc1)c1nc2ccccc2[nH]1 524734461 HHUCYYZVJLFKRQ-UGSOOPFHSA-N 380.448 4.258 0 40 GIAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)Nc3nn[nH]n3)c2C1 605381059 MCSJYOZCOYSHKL-UMWKZLPKSA-N 396.454 4.123 0 40 GIAB O=C(N[C@H](c1ccccc1F)C1CCCC1)c1ccc(Cn2cncn2)cc1 674839022 LOEIOZBVDYVUAA-NRFANRHFSA-N 378.451 4.127 0 40 GIAB CC(=O)Nc1cnn([C@@H]2CCN(C(=O)N(c3ccccc3)c3ccccc3)C2)c1 1888987350 CJEUBLBHECFGPS-OAQYLSRUSA-N 389.459 4.047 0 40 GIAB CSc1ccc(C(=O)N2CCC(COc3ccncc3Cl)CC2)cc1 1889179578 NJOVJPFELDKQCZ-UHFFFAOYSA-N 376.909 4.388 0 40 GIAB COc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)C[C@@H]2C)c1 1016454 RQNNYRNDVAMSBX-HNNXBMFYSA-N 394.544 4.294 0 40 GIAB Cc1ccc(SCC(=O)Nc2ccc(I)cc2)cc1 1040887 YWOJYVYERNSASN-UHFFFAOYSA-N 383.254 4.330 0 40 GIAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)NC1CCCC1 1356048 YDRJTZIYTGGFBA-UHFFFAOYSA-N 393.512 4.360 0 40 GIAB O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2)n1 1392529 WLWVEKJXYGYSBO-UHFFFAOYSA-N 382.345 4.104 0 40 GIAB CCC(=O)Oc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC 2092624 OCNRHFOKIGRBNC-OQLLNIDSSA-N 385.803 4.009 0 40 GIAB CCCCc1nc2sc3c(N4CCOCC4)ncnc3c2c2c1CCCC2 2260776 YOEUXDATMOMCNV-UHFFFAOYSA-N 382.533 4.298 0 40 GIAB Cc1ccc([C@H](CC(=O)NCCCN(C)C)c2ccc(OC(C)C)cc2)cc1 2389184 BWWXTWGITFHORH-QHCPKHFHSA-N 382.548 4.372 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 2704639 NJYUYONYEGBADJ-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB COc1ccc(NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCCC2)cc1 3211486 PRNFUCRCPWUKRP-RDTXWAMCSA-N 375.563 4.269 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 3259448 JLFOXBZBEUFHDU-UHFFFAOYSA-N 395.480 4.429 0 40 GIAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ncc(Cl)cc1Cl 3260820 XGMMBTRQRMSCEK-UHFFFAOYSA-N 391.210 4.043 0 40 GIAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2F)sc(C)c1CC 3262422 GKGFXVZREMVATO-UHFFFAOYSA-N 394.493 4.062 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2ccc(Br)cc2)cc1 3269622 DJVOIPUXAGSEFG-CYBMUJFWSA-N 390.277 4.124 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 3365860 BJVDUCJXRHJKBU-UHFFFAOYSA-N 391.298 4.087 0 40 GIAB Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)cc1 3438922 ZTNQBMGFCGLJGR-NRFANRHFSA-N 380.532 4.363 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1cccc(Br)c1 3514825 RAOVSEYHAPCDEB-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2cc3c(cc2cc1C)OCCO3 4170954 XFFIHZXHLOFYFW-MRXNPFEDSA-N 386.517 4.198 0 40 GIAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(N(C)C)cc3)nc2c1 4272542 ISRIOGAZHXSZAX-UHFFFAOYSA-N 396.560 4.188 0 40 GIAB CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1 4815836 KTUDILUZLHDONU-UHFFFAOYSA-N 386.399 4.184 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccccc1F 4997103 PKKCKPGLERGBFZ-LLVKDONJSA-N 382.420 4.476 0 40 GIAB COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O 5441905 JLZXHFDDJAQZFD-UHFFFAOYSA-N 392.377 4.483 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccn2)N1Cc1ccco1 5516360 FBQJKUDAPMQHFE-SFHVURJKSA-N 392.798 4.180 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)c2ccc(F)cc2F)c2ccccc2S1 5654419 SYMLZIQGDVRQKT-LBPRGKRZSA-N 377.412 4.039 0 40 GIAB Cc1cccnc1-n1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O 5922409 KEVBIFZADGDWJV-UHFFFAOYSA-N 387.464 4.064 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 6219327 OBOCFVUSQBLYTO-UHFFFAOYSA-N 389.477 4.159 0 40 GIAB COc1cccc([C@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)c1OC 6283022 FUQIPXRVWXKZAI-CQSZACIVSA-N 383.835 4.221 0 40 GIAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 6668307 PTZGWQRPRYQGKN-IRXDYDNUSA-N 383.400 4.037 0 40 GIAB C[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccccc1 6942235 GJPICXCWNMKPJA-CYBMUJFWSA-N 384.277 4.373 0 40 GIAB COc1ccc(OC)c(COC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 7084345 VYBRMZCZLUNSDL-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB Cc1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c(C)c1 7400404 LMOBQVQCUFWFBC-ZHZULCJRSA-N 385.427 4.187 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCc2ccc(C(=O)O)cc2)[nH]1 7605224 TWUKLVUBQWUQHU-UHFFFAOYSA-N 375.837 4.124 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc2ccccc21 7738731 BTQYJEAKFVPIEE-UHFFFAOYSA-N 397.500 4.338 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OCc2csc(C)n2)cc1 7917618 SIFMMBCWWMZXEN-UHFFFAOYSA-N 381.457 4.241 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc3ccccc3[nH]2)cc1 8363717 HBAPFEWUBYPKPY-AWEZNQCLSA-N 378.428 4.191 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1csc(-c2cccs2)n1 9366069 HFLOSNJOLBYPPU-HXUWFJFHSA-N 395.509 4.155 0 40 GIAB O=C(Nc1ccccc1F)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 9530640 IVOJUJWAGCTPKQ-KRWDZBQOSA-N 393.462 4.117 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1OC 9547251 IYDGRBWIBGQJPQ-UHFFFAOYSA-N 379.464 4.036 0 40 GIAB O=C(NCC(=O)N1CCC[C@H]1c1ccccc1)c1ccc(Cl)c(Cl)c1 9895456 WDSWRIOPDONITN-KRWDZBQOSA-N 377.271 4.087 0 40 GIAB CN(Cc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 9911287 KNPLWGCJVZSHOA-UHFFFAOYSA-N 392.886 4.395 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)sc2cc(Cl)ccc21 12180828 DZADGCXPGPLENJ-CZIZESTLSA-N 376.865 4.134 0 40 GIAB CCOc1ccc(N[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1OC 12517003 OKGFIWNYGSWYJQ-HXUWFJFHSA-N 381.432 4.182 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(C)cc1 12617914 IWBVAWWNMLGKPT-SFHVURJKSA-N 379.485 4.325 0 40 GIAB Cc1ccccc1OCCS[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1 12637178 RMVYAPZTTAPHTF-HNNXBMFYSA-N 381.505 4.379 0 40 GIAB COc1ccc2cc(CNC(=O)NC[C@H](c3ccco3)N3CCCC3)ccc2c1 12758080 ZQRWLDYGVNKQHN-OAQYLSRUSA-N 393.487 4.078 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)C1 12763073 VURFLOLBLXTNDJ-KBPBESRZSA-N 393.940 4.292 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12780113 CYHCNBBRSUGYTJ-UHFFFAOYSA-N 399.921 4.264 0 40 GIAB O=C(Nc1ccccc1SCc1ccccc1)c1cccc(-c2nnn[nH]2)c1 12820046 GNEIXMMAKIMUGA-UHFFFAOYSA-N 387.468 4.411 0 40 GIAB O=C(CCN1C(=O)CSc2ccccc21)Nc1cc(Cl)cc(Cl)c1 12935919 OANGQNBGCLIBMB-UHFFFAOYSA-N 381.284 4.461 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714132 OFUIMRJKYSIYFA-GOSISDBHSA-N 394.924 4.140 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)[C@@H](C)c2ccccc2)c1 15312668 GBLVEHXGTCVVAT-UWJYYQICSA-N 382.504 4.060 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(F)c(F)c3)ccc12 15370711 NNYZYWQDBXYGPF-LBPRGKRZSA-N 387.382 4.430 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CC(C)(C)C)C1 19082544 DAOZFHJPTOQZNC-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB COc1cccc(CN2CCCC[C@@H]2c2n[nH]cc2-c2cc(C)no2)c1OC 19120944 AWGRCDWEAWQYLV-QGZVFWFLSA-N 382.464 4.118 0 40 GIAB O=C(CCCn1ccnc1)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1 19293097 RYWSQCQUPWREAA-UHFFFAOYSA-N 380.414 4.311 0 40 GIAB CN1Cc2ccccc2OC2(CCC(N(C)C(=O)CCc3ccccc3)CC2)C1 19590847 VVRLCPDHDUPKCH-UHFFFAOYSA-N 392.543 4.283 0 40 GIAB c1cc(NCc2ccc(OC[C@@H]3CCCO3)cc2)cc(OC[C@@H]2CCCO2)c1 19738620 MHAUTJUGDLGDOF-GOTSBHOMSA-N 383.488 4.414 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 20050713 CYGGKBBSDJIDIE-UHFFFAOYSA-N 382.441 4.238 0 40 GIAB CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3 20813848 XSXJVAUURWTUBM-UHFFFAOYSA-N 385.558 4.327 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)Nc1nc(CN2CCCCC2)cs1 22290841 LOPNQDPOVMHJJV-UHFFFAOYSA-N 396.516 4.355 0 40 GIAB Cc1cc(C)nc(Nc2nc3n(n2)C2(CCC(C)CC2)Nc2ccccc2-3)n1 22607164 XFWCPQGBMYOMOG-UHFFFAOYSA-N 375.480 4.384 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCC(C)CC3)cc2)c(C)c1Br 27970292 KBFDNRYKZYNENQ-UHFFFAOYSA-N 390.325 4.183 0 40 GIAB COc1ccc(C(=O)N[C@H](C(=O)N[C@H](C)c2cc(C)sc2C)C(C)C)cc1 31951647 FMTYSWRGCSWYJT-KUHUBIRLSA-N 388.533 4.005 0 40 GIAB O=C(NC(=S)N(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 32126892 QICJNTHLUVIMPV-UHFFFAOYSA-N 376.437 4.268 0 40 GIAB CC(C)C[C@H](NC(=O)N[C@@H](C)c1ccccc1)C(=O)N(C)Cc1ccccc1 32938058 WSPSPDWTFWOGNK-RXVVDRJESA-N 381.520 4.120 0 40 GIAB O=C(Nc1cnn(Cc2cccc(F)c2)c1)[C@H](c1ccccc1)N1CCCCC1 35322713 GOUUADSCJYVZOV-QFIPXVFZSA-N 392.478 4.236 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 39763234 NNAJBLYUCZRODO-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB Cc1ccc(Cn2cc(C(=O)N3CCO[C@@H](C)C3)c(-c3ccc(C)cc3)n2)cc1 40024472 WWPPVDRUFKFRCL-IBGZPJMESA-N 389.499 4.076 0 40 GIAB O=C1CCCN1c1cccc(CNC(=S)Nc2ccc(F)c(Cl)c2)c1 44077895 VTEZGBIHVVQAQK-UHFFFAOYSA-N 377.872 4.093 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)ccc1N1CCCC1=O 44903667 KAXXZDLVDRPMQC-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)Cc1ccccc1 48341182 XGZMNUWTWISKQO-PQCJFMQRSA-N 382.548 4.002 0 40 GIAB CCCC(=O)N1CCC[C@@H](C(=O)N[C@H](CC)c2ccc(Br)cc2)C1 54798778 HQJDFHNTICOFAU-NVXWUHKLSA-N 395.341 4.055 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3cccc(F)c3)no2)N2CCCC2)cc1 58084285 SNYGUFAOKOROHF-NRFANRHFSA-N 393.462 4.356 0 40 GIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 59132922 KPAWUWUPWBRFIC-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOc1cccc([C@H](C)NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)c1 60185037 UXKLOCGENAFGTB-MAUKXSAKSA-N 376.497 4.052 0 40 GIAB O=C(COC(=O)CCc1ccc(Cl)s1)N[C@H]1CCC[C@H](C(F)(F)F)C1 61579546 MKAJFTSWXKDVOO-QWRGUYRKSA-N 397.846 4.115 0 40 GIAB Fc1cccc(F)c1CCNCc1cc(Br)c2c(c1)OCCCO2 65932342 WAUSEOHYCMDSPI-UHFFFAOYSA-N 398.247 4.221 0 40 GIAB Cc1ccc(-c2cc3c(N4CCC(N5CCCCC5)CC4)nccn3n2)c(C)c1 67285059 XMESKCNSQJEORN-UHFFFAOYSA-N 389.547 4.468 0 40 GIAB CCc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)cc1 67299175 FCWMTYHVJMFIQG-BZZOAKBMSA-N 388.423 4.456 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2nc3c(s2)C[C@H](c2ccccc2)CC3)cs1 71836554 XLMSKSPNTBPWEU-CYBMUJFWSA-N 398.513 4.083 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCCC1 72348712 WJEMDLQZBWQCRM-FQEVSTJZSA-N 395.522 4.003 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4cnccn4)C3)c2)c1 72353835 ZPVLDWOLJXCWFE-NRFANRHFSA-N 386.499 4.099 0 40 GIAB COc1ccccc1-c1nccnc1[C@H]1CCCN(CCOc2ccccc2)C1 72358890 RCGMAINBELRYLV-IBGZPJMESA-N 389.499 4.411 0 40 GIAB COC(=O)c1sc(NC(=O)C2(c3cccc(F)c3)CCCCC2)nc1C 84064470 CCPDCIJDCMESFI-UHFFFAOYSA-N 376.453 4.218 0 40 GIAB CC(C)N(CCc1nccs1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 95945004 MBJIGRAJKCJGOH-UHFFFAOYSA-N 393.438 4.471 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NCc2nnc(SC)s2)cc1 95961833 ADWUBLXPJRYQFB-UHFFFAOYSA-N 386.502 4.133 0 40 GIAB C[C@H](NCC(=O)Nc1cccc(Br)c1)c1cc(F)c(F)c(F)c1 95985071 UQDJFPIQQUXBNC-VIFPVBQESA-N 387.199 4.156 0 40 GIAB CCOc1cc(C)ccc1NC(=O)N1CCC[C@H](n2nccc2C(F)(F)F)C1 95995530 WTLYXEYUIKCCDB-AWEZNQCLSA-N 396.413 4.478 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NC(C)C)c2ccccc2O3)o1 96053318 HKUYVLPVSQAPID-LJQANCHMSA-N 396.531 4.404 0 40 GIAB CCCSc1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cn1 100765683 ZDRURIFMOASTAJ-RTBURBONSA-N 387.524 4.132 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccccc2Cc2ccccc2)CCC[C@H]1C 108858321 UDCVNMWZMLUMEY-FGSXEWAUSA-N 379.500 4.375 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1C 219312023 AVXWPZCERSCCQQ-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219383000 IXBXIGBLOYUAQP-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223027591 QMRGKEXHELYISL-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 223032536 WGNPJCIVCLFVEJ-WOJBJXKFSA-N 384.549 4.007 0 40 GIAB Cc1cccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c1 223328702 NXGUKSBVAKUKFH-STZFKDTASA-N 390.508 4.452 0 40 GIAB O=S(=O)(NCCOc1cccc2ccccc12)c1ccc2ccccc2c1 223530711 KHZOWESOZAUFCT-UHFFFAOYSA-N 377.465 4.350 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223722413 OMTAODLWHSTXOF-LJQANCHMSA-N 378.516 4.095 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224253530 NMVRXVJGLMCUSM-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1ccc(CN2CCCC2)cc1 224515635 PJOPGWGSHOJSEQ-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NCc1cccc(CN2CCCCC2)c1 224676969 XINQRKNUXHDIEK-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB CCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc3ccccc3c2)c1 225065918 VZFPWZBSUREHNN-UHFFFAOYSA-N 383.469 4.150 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 225190438 GHMRIAKWMRKGKX-IBGZPJMESA-N 398.522 4.319 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NCCCN1CCc2ccccc2C1 225379135 QVJYNODXMZULOW-UHFFFAOYSA-N 391.342 4.491 0 40 GIAB Cc1noc(C)c1-c1ccnc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c1 257221331 DOOAKWZTOLBPJN-UHFFFAOYSA-N 377.444 4.079 0 40 GIAB COc1ccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4c[nH]nc4C)C3)c2)cc1 257230845 GEDWGDSMVXZZBA-SFHVURJKSA-N 390.487 4.117 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3c(C)cccc3C)c(=S)o2)c1 409154424 AOTIRUJGUYKBRS-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1ccc2sc(CN[C@@](C)(C(N)=O)c3cccc(C(F)(F)F)c3)nc2c1 528423771 IFWHVLOETNNWOB-GOSISDBHSA-N 393.434 4.114 0 40 GIAB O=C(OCc1ccccc1)N1CCC[C@](Cc2ccc(Cl)cc2)(C(=O)O)C1 575408787 XIRHRHQLBYDQAB-OAQYLSRUSA-N 387.863 4.386 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)c1cn(C)c3cccc(c13)N2 604404346 FIXOPHDITXPGRJ-IBGZPJMESA-N 391.858 4.032 0 40 GIAB biogenic COc1cccc2c1CN(C(=O)Nc1cc(CC3CC3)nn1-c1ccccc1)C2 626515936 PITPKLCMWCBXLP-UHFFFAOYSA-N 388.471 4.381 0 40 GIAB CC(C)(C)OC(=O)N1CCC([C@@H](O)c2c(F)cccc2Br)CC1 725327737 GMZVBOYMLPLEJD-OAHLLOKOSA-N 388.277 4.269 0 40 GIAB CC[C@H](Cc1cn(C)c2ccccc12)NC(=O)c1ccc(NCC2CC2)nc1 1648475304 UXBHZVZPXMAZNG-LJQANCHMSA-N 376.504 4.146 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(C(=O)c3cc4ccccc4o3)CC2)nn1 1775966131 RZXXPHHCQLVPQX-UHFFFAOYSA-N 393.487 4.452 0 40 GIAB COc1cccc(-c2cc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccn3n2)c1 1889130543 CNXRZFWUPMKKLA-UHFFFAOYSA-N 399.372 4.239 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC(COc2ccncc2Cl)CC1 1889186366 MVXPDJJZEFDEDV-UHFFFAOYSA-N 379.287 4.249 0 40 GIAB O=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12 638272 KNAZXPHZZPKLGK-UHFFFAOYSA-N 388.217 4.024 0 40 GIAB Cc1c(C(=O)OC(C)C)sc2ncn(Cc3c(F)cccc3Cl)c(=O)c12 646375 MSIODKMPIQMDQS-UHFFFAOYSA-N 394.855 4.172 0 40 GIAB Cc1cccc(Oc2coc3cc(OCC(=O)OCC(C)C)ccc3c2=O)c1 942486 CDDWIRVWGAWIOJ-UHFFFAOYSA-N 382.412 4.472 0 40 GIAB biogenic COc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1 2232327 QHJSYFUFQAOESF-UHFFFAOYSA-N 389.484 4.334 0 40 GIAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1Sc1ccccc1 3288467 IRLPYFFTHUNXBL-UHFFFAOYSA-N 387.464 4.186 0 40 GIAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1cccc(Cl)c1 3430474 YBQUWXJODTXAAW-UHFFFAOYSA-N 386.860 4.185 0 40 GIAB Cc1ccc(C(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCCCC1 3566957 UTSSWPNKEZBELP-UHFFFAOYSA-N 392.565 4.012 0 40 GIAB Cc1cccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccc(F)cc2)n1 3873484 VBXFCPFUVQQSCF-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB COc1ccccc1/C=C(\NC(=O)c1cccc(C)c1)C(=O)Nc1ccccc1 4525241 DFXQBGRCUZRKGS-PGMHBOJBSA-N 386.451 4.413 0 40 GIAB COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2Br)cc1 4575464 CIIGSCCFRTYKAG-UHFFFAOYSA-N 376.279 4.303 0 40 GIAB COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1 4658091 MPBYCWLBKOLUFV-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 4711853 PMKDWXGVMPEMQB-AQTBWJFISA-N 390.420 4.416 0 40 GIAB CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCC(C)C 5065989 RFWZPNUGPKSWKT-UHFFFAOYSA-N 385.533 4.466 0 40 GIAB COc1cc(C2SCCS2)ccc1OCC(=O)Nc1cccc(F)c1 5475643 ABDFQNJKWQTPOL-UHFFFAOYSA-N 379.478 4.330 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1 5505617 HLANCNOZNFOIJS-LJQANCHMSA-N 393.464 4.294 0 40 GIAB C[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@@H]1CCCc2ccccc21 5508440 ZDQIGMSUGRAJDS-ORAYPTAESA-N 389.854 4.147 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(Br)cc1C=O 5871673 MQGNQMSSUTZSDH-UHFFFAOYSA-N 382.641 4.241 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2C)c1 6024040 SPNWMAHQWLFQRL-UHFFFAOYSA-N 388.533 4.189 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O 6094288 CTGSWLGNHKWXBW-UHFFFAOYSA-N 395.528 4.445 0 40 GIAB O=S(=O)(Nc1ncnc2sc3c(c12)CCCC3)c1ccc(Cl)cc1 6352474 RTULHKDMMPUTIS-UHFFFAOYSA-N 379.894 4.024 0 40 GIAB O=Cc1cn(CC(=O)Nc2ccccc2C(=O)c2ccccc2)c2ccccc12 6548458 PZBRENBPKLQCOU-UHFFFAOYSA-N 382.419 4.324 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 6580798 XHBZUHFTYSLIAJ-LLVKDONJSA-N 399.541 4.149 0 40 GIAB COc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)c(OC)c1OC 6641555 DIFIXGVJVVILOB-UHFFFAOYSA-N 385.441 4.193 0 40 GIAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)c1 6747779 IFXMBHKAXVMLMQ-UHFFFAOYSA-N 396.859 4.056 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 6947010 NGKKZNILSXEUHD-GAJHUEQPSA-N 396.556 4.422 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 7106144 WGYWFWPZTBFMMD-QGZVFWFLSA-N 384.495 4.239 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCCC2)c2cc(OC)ccc2OC)cc1 7275386 WJFBIUDUCGTAEZ-UHFFFAOYSA-N 396.487 4.374 0 40 GIAB COC(=O)c1cc(COC(=O)/C=C/c2ccc3cc(OC)ccc3c2)oc1C 7421083 BCLPNYMMPUYDQC-WEVVVXLNSA-N 380.396 4.293 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 7492169 CAUGWNOYTUEKSO-UHFFFAOYSA-N 393.314 4.396 0 40 GIAB O=C(CSc1nc2ccccc2o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 7737135 MCSRAUGEQTYSHV-INIZCTEOSA-N 396.468 4.055 0 40 GIAB CNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 8028235 JAAXCAHKDHNXAH-UHFFFAOYSA-N 396.450 4.151 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCCC[C@H]3c3nc4ccccc4s3)nc12 8075979 BSDMXFOWSAYKJZ-SFHVURJKSA-N 390.512 4.340 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 8186380 MNKYLEXLJHOLFM-IAGOWNOFSA-N 396.487 4.116 0 40 GIAB O=C(COCc1nc2ccccc2s1)N[C@H]1CCSc2ccc(F)cc21 8316150 WRXHBLJGZYBFPJ-AWEZNQCLSA-N 388.489 4.305 0 40 GIAB COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(Cl)c3C)coc2c1 8490631 UKTAEZNBWWDUMP-UHFFFAOYSA-N 387.819 4.128 0 40 GIAB COc1ccc(-c2nnc(SCCCOc3ccc(C(=O)O)cc3)o2)cc1 8731655 JSBRWDSREFZRMM-UHFFFAOYSA-N 386.429 4.005 0 40 GIAB Cc1ccc2oc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc(=O)c2c1 8848044 HYRUSQLXYYGKIZ-UHFFFAOYSA-N 382.504 4.020 0 40 GIAB Cc1nc2scc(C)n2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1 8931782 KWYILKFWJCJCJT-UHFFFAOYSA-N 389.480 4.143 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 9050648 BGVVEVVFUPYGBT-ZDUSSCGKSA-N 378.806 4.109 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 9134507 UZZMZMKYXGHJAT-UHFFFAOYSA-N 388.423 4.395 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1cn3ccccc3n1)CC2 9337940 INKMASMUKXARRK-RUZDIDTESA-N 399.494 4.499 0 40 GIAB C[C@H]1CCCCN1CCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1 9379506 FWTRAEGZKCQBFY-SFHVURJKSA-N 376.504 4.020 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009720 JJWVXEVNWSFTEO-UHFFFAOYSA-N 394.424 4.079 0 40 GIAB COc1cc(C)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1OC 10934663 MGLJKSLFPPMEOD-UHFFFAOYSA-N 395.434 4.078 0 40 GIAB COc1cccc2cc(C(=O)Oc3ccc(Cl)c4ncccc34)c(=O)oc12 11565689 BKRMWTKZFUCZJF-UHFFFAOYSA-N 381.771 4.222 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2cc(C)c3ccccc3n2)cc1 12251410 KJIHNISURCGPQD-UHFFFAOYSA-N 392.484 4.147 0 40 GIAB COc1cccc2ccc(-c3nn4c(-c5cc(F)ccc5F)nnc4s3)nc12 12410050 QEUWTQXEHLYHHL-UHFFFAOYSA-N 395.394 4.355 0 40 GIAB CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1cccnc1 12552640 JCBVEKXDDSWHIE-UHFFFAOYSA-N 392.411 4.040 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccc(OCc2cn3ccccc3n2)c1 12559666 NEJSNWUXLZNMHD-UHFFFAOYSA-N 387.439 4.483 0 40 GIAB O=c1[nH]c(CSc2nc3c(n2-c2ccccc2)CCCC3)nc2ccsc12 12579265 AOLBUPGBDHMOHR-UHFFFAOYSA-N 394.525 4.341 0 40 GIAB COc1ccccc1[C@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)N(C)C 12756595 SBRCEWDIOQORQI-QHCPKHFHSA-N 388.511 4.324 0 40 GIAB Cn1c(SCc2c(F)cccc2Cl)nnc1[C@@H]1COc2ccccc2O1 12785600 ULYLMWMMSZXLIQ-INIZCTEOSA-N 391.855 4.412 0 40 GIAB Cc1ccc(C)c(OC[C@H](O)COc2ccccc2C(=O)Nc2ccccc2)c1 12854793 BZOVYLGHRFPMLD-HXUWFJFHSA-N 391.467 4.374 0 40 GIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c(Cl)c1 12875691 QSINTBVCLWTPPI-UHFFFAOYSA-N 398.937 4.137 0 40 GIAB COc1cc(NC(=O)c2ccc(Br)s2)c(OC)cc1Cl 13008045 QKQAEWAAFHTFNZ-UHFFFAOYSA-N 376.659 4.434 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1ccccc1 13631879 QLKCLOQYDAYSEY-INIZCTEOSA-N 392.480 4.079 0 40 GIAB Cc1cc(C)cc(OCC(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1 14673411 SVGMWWIWKUFKEY-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB CCC(=O)N1N=C(c2ccc(C(C)(C)C)cc2)Sc2c1ncn2C(=O)CC 16777723 HRGKOQPFOBVFER-UHFFFAOYSA-N 384.505 4.441 0 40 GIAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1ccccc1 16777953 YGGZSLSEYYYSGN-UHFFFAOYSA-N 381.505 4.213 0 40 GIAB COc1ccc(Cl)cc1-n1c(N)c(C(=O)N2CCCCC2)sc1=S 16960154 ZOOBBABMENLIQS-UHFFFAOYSA-N 383.926 4.139 0 40 GIAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2c(-c3onc(C)c3C)cnn2C)c1 19234746 CDSYNNOWDRJULA-HXUWFJFHSA-N 392.503 4.297 0 40 GIAB O=C(CCOc1ccc(Cl)cc1)N1CCC(c2cc3ncccc3[nH]2)CC1 19345313 PVZMRJYUPDUSHK-UHFFFAOYSA-N 383.879 4.391 0 40 GIAB CCOc1ccccc1C(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1 19520080 BGJNEKOLHFBOMV-IBGZPJMESA-N 376.460 4.238 0 40 GIAB Cc1nn(C[C@H](C)C(=O)Nc2ccc(CN3CCCCCC3)cc2)c(C)c1C 19556971 MFEMWIKZOABZQS-KRWDZBQOSA-N 382.552 4.459 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3ccc(Cc4ccc(C)cc4)cn3)C2)c(C)n1 19692375 AGOGRYZSLAYHJJ-XMMPIXPASA-N 390.531 4.079 0 40 GIAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3cnccn3)cc2)O[C@@H](C(C)C)C1 19711860 UAXSGOLNDAOCJZ-FCEUIQTBSA-N 396.535 4.315 0 40 GIAB CC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(-c2csc(C)n2)cc1 19712320 WAOVLNZUKFMNSE-RTWAWAEBSA-N 397.544 4.124 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc(Cl)c3C)cc2C[C@@H]1C 20449057 XUUHHJZVBWUCAF-LBPRGKRZSA-N 392.908 4.001 0 40 GIAB COc1cccc([C@@H]2CC(=O)Nc3n[nH]cc32)c1OCc1cccc(Cl)c1 20732077 BHRORKCUKDOAPY-HNNXBMFYSA-N 383.835 4.125 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Br 20751143 NOGBWHSHIMFGII-UHFFFAOYSA-N 377.278 4.391 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1 21914920 JUYYCJHLCVZIRI-JXFKEZNVSA-N 384.545 4.212 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 22510362 QXKGAKMTXYIGPN-QGZVFWFLSA-N 385.467 4.418 0 40 GIAB CCCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2cc(Cl)ccc21 22532215 YKMWOFONTAKQJL-GFCCVEGCSA-N 377.897 4.490 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 23140475 XLLOBNDVMPUKMQ-ZDUSSCGKSA-N 384.461 4.218 0 40 GIAB COCC(=O)Nc1cccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)c1 28221528 ZRYKRIFOBSDQQZ-UHFFFAOYSA-N 378.215 4.295 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccnc(Cl)c3)n2)c(OC)c1 28718336 VNEIAUMNDGLHKO-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc([C@@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 31430378 CBYNWEMJTGYPFZ-FDDCHVKYSA-N 397.471 4.159 0 40 GIAB CC(C)N(C)Cc1ccccc1CNS(=O)(=O)/C=C/c1ccc(Cl)cc1 32441337 PXUWSDAAKWRMDO-OUKQBFOZSA-N 392.952 4.271 0 40 GIAB CCN(Cc1ccc(Br)s1)C(=O)c1ccc(OC)c(OC)c1 32721773 INUKRRNEBNTMKG-UHFFFAOYSA-N 384.295 4.190 0 40 GIAB O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccc(F)c1 32794595 JVWVDXBYRLDCNO-HXUWFJFHSA-N 394.471 4.417 0 40 GIAB O=S(=O)(CCCNc1ncc(C(F)(F)F)cc1Cl)Cc1ccccc1 32916226 PBOXFVAYJJEMLG-UHFFFAOYSA-N 392.830 4.171 0 40 GIAB Cc1c(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)n(C)c2ccc(Cl)cc12 35322759 SYVLIDBIWDBVFH-LJQANCHMSA-N 387.886 4.312 0 40 GIAB CC(C)COc1cccc([C@@H]2CC(O)=Nc3nc(N4CCOCC4)sc32)c1 36365410 BZLDWQLUVFGYCA-INIZCTEOSA-N 387.505 4.138 0 40 GIAB COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccccc2)nn1C 38488707 NIEYAGBIGBJQFO-UHFFFAOYSA-N 375.350 4.367 0 40 GIAB Cc1cc(=O)n2nc(N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)sc2n1 40049466 RZRUBBCPCQLBLB-UHFFFAOYSA-N 386.864 4.009 0 40 GIAB CSc1ccc(CN(C)C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 40104772 YHZSEJGTWMIWML-LJQANCHMSA-N 399.516 4.190 0 40 GIAB COc1ccccc1-c1c2c(=O)n(C3CCCCCC3)ccc2nc2ncnn12 40398143 APKGYFUQVDCGHA-UHFFFAOYSA-N 389.459 4.010 0 40 GIAB CCOc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)[nH]n2)cc1OCC 44839042 QMKKZSDEAUJAJT-UHFFFAOYSA-N 379.460 4.113 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)N(C)[C@@H](C)c2cccc(Cl)c2)cc1 47488602 SYWRIFQLOTZRGK-ZDUSSCGKSA-N 375.856 4.150 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)c(-c2ccc(F)cc2)n1 57477811 HNKRGBZCKGVYPC-UHFFFAOYSA-N 379.435 4.120 0 40 GIAB COc1ccc([C@@H](NCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2ccccc2)cc1 58157212 PQSHNDXUCMYBJJ-DEOSSOPVSA-N 390.483 4.405 0 40 GIAB Cc1cccc(C)c1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 63111024 PNHYISUSSVTYDR-UHFFFAOYSA-N 382.895 4.329 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)NCc3ccc(F)cc3)n2)cc1 67257631 DKFRDFFRZBYAEP-UHFFFAOYSA-N 397.475 4.008 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccccc1 67292733 PYSNWINQVGDDEX-PJXFJRINSA-N 382.847 4.227 0 40 GIAB O=C(CSCc1ccccc1)NCC1CCN(c2nc3ccccc3o2)CC1 70932207 HHPVWEUZJPLOII-UHFFFAOYSA-N 395.528 4.094 0 40 GIAB COc1cccc2c1ccn2CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 72324566 CDNZKFLEZYNQFK-UHFFFAOYSA-N 393.874 4.370 0 40 GIAB biogenic O=C(CN1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1)N1CCCCC1 72348694 SUDQGMQOVQIYCZ-IBGZPJMESA-N 381.495 4.080 0 40 GIAB Cn1ccnc1CN1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 72350019 VZAPARXRANANIE-SFHVURJKSA-N 380.923 4.439 0 40 GIAB OCc1ccc(-c2cncc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)n2)cc1 72359289 MQPYYUIABJPARY-HXUWFJFHSA-N 377.463 4.155 0 40 GIAB CCC(=O)N1CCC[C@](Cc2cccc(-c3ccccc3)c2)(C(=O)N(C)C)C1 72391268 UKMQOJSZAPCNSV-XMMPIXPASA-N 378.516 4.003 0 40 GIAB Cc1cc(C(=O)NC[C@H](NC(=O)c2cc(C)oc2C)c2ccccc2)c(C)o1 78975806 UBWSQWJQCJQIBP-FQEVSTJZSA-N 380.444 4.007 0 40 GIAB Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N1[C@H]3CCCC[C@@H]3C[C@H]1C)CC2 84286911 NKWZIHVFMNFXEP-GDLHICMESA-N 381.442 4.088 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCc1ccccc1Cl 95482461 BJPBGMGGCQAPQT-UHFFFAOYSA-N 375.881 4.433 0 40 GIAB O=C(C[C@@H]1CC2(CCN(C(=O)c3cccs3)CC2)c2ccccc21)NC1CC1 96053011 YRHUOYUARXGVAA-MRXNPFEDSA-N 394.540 4.078 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100116995 VYQHZWLNARXZGY-ROUMRVAVSA-N 395.547 4.059 0 40 GIAB COc1cccc(-c2nsc(NC(=O)c3ccc(Cl)nc3Cl)n2)c1 102910786 DMNHFIUXXFFMKU-UHFFFAOYSA-N 381.244 4.168 0 40 GIAB COc1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 189097144 UJJQILJHKRYPAD-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB COc1ccc(CNC(=O)N2CCCC[C@@H](c3ccc(F)cc3)C2)cc1OC 211081018 PLJOVPFZIMGGTB-GOSISDBHSA-N 386.467 4.322 0 40 GIAB O=C(NCc1cncc(-c2ccsc2)c1)c1cc(-c2ccc(F)cc2)n[nH]1 218823018 WKJAKFKGMSKKMZ-UHFFFAOYSA-N 378.432 4.269 0 40 GIAB COc1ccccc1CC(=O)N1CCS[C@H](c2cc(F)ccc2F)CC1 219326407 WKGRAEVCYMRSLD-IBGZPJMESA-N 377.456 4.223 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219359708 AIBMBKLWVWPNIG-WOJBJXKFSA-N 399.487 4.280 0 40 GIAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 222803314 PYSGYAHPAMCWGX-OALUTQOASA-N 393.468 4.032 0 40 GIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223468955 HXPQUBRPQSEEIO-UXHICEINSA-N 377.517 4.032 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 224972988 ZWDUYMJGWQTZDL-QHCPKHFHSA-N 394.559 4.160 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC(C)C)c1 225511476 GVSIGEICIVBMLN-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB COc1ccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)cc1OC 225568351 FSJYNKJSYZPTLT-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1snnc1-c1ccc(F)cc1 225779918 ROGPRZFEOJGANU-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB Cc1noc(C)c1-c1cc(C2CCN(C(=O)c3ccc(O)cc3)CC2)ccn1 257298157 RKKSIBCQNRCJSU-UHFFFAOYSA-N 377.444 4.079 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)C1 260836400 OZVUNZKRAHOCCF-ZWKOTPCHSA-N 394.515 4.181 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1 408526949 IFPPJUJMZSVFIB-UHFFFAOYSA-N 388.880 4.255 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408877471 RTNYDDFXDWQVLM-UHFFFAOYSA-N 389.474 4.400 0 40 GIAB CO[C@@H]1CCN(c2nnc(CC3CCCC3)n2CC2CCC(F)(F)CC2)C1 1698277499 DCGDKYVUMBKKOY-QGZVFWFLSA-N 382.499 4.061 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1ccc(I)cc1 723668 NSDCDPLDYAAIMW-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O 784501 OAWLITOZLRAKJG-UHFFFAOYSA-N 380.381 4.064 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 813307 UBJGVUCDOJJXOL-UHFFFAOYSA-N 391.246 4.098 0 40 GIAB CC(C)OC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)OC(C)C 825865 ZKNJBXCQPISYDC-LIKPIUCQSA-N 378.468 4.413 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(OC(=S)N3CCCCC3)cc2)cc1 1030141 HHCAAAOMBPTDFO-UHFFFAOYSA-N 384.501 4.487 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2ccccc2Cl)NC(=S)N1 1250861 WQNIUDXVEBDRTQ-SFHVURJKSA-N 385.920 4.388 0 40 GIAB CCc1cc(I)ccc1NC(=O)c1ccc(OC)cc1 1256182 ORYBZGBWGGAJCK-UHFFFAOYSA-N 381.213 4.115 0 40 GIAB Cc1ccc(-n2ncc3c(SCC(=O)OC4CCCCC4)ncnc32)cc1 1346346 IAVUMVJFLGQNTJ-UHFFFAOYSA-N 382.489 4.092 0 40 GIAB COc1ccc(-c2oc(=O)n(Cc3ccco3)c2-c2ccc(OC)cc2)cc1 1431752 OTDHVEJPHLFWDL-UHFFFAOYSA-N 377.396 4.434 0 40 GIAB O=C(Nc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1)C(Cl)(Cl)Cl 1651880 GMKLVPIWJUKZOO-UHFFFAOYSA-N 398.888 4.304 0 40 GIAB O=C(O)CC(CC(=O)O)[C@@H](c1ccccc1)c1ccccc1Br 1689991 VFCAYEIZXIDRCC-GOSISDBHSA-N 377.234 4.147 0 40 GIAB O=C(Nc1cc(Cl)c(I)c(Cl)c1)C(F)(F)F 1725715 FZJBUMCKTANPNR-UHFFFAOYSA-N 383.922 4.099 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3F)cc2oc1=O 2092233 GGRVMDFLBHMJLW-UHFFFAOYSA-N 384.403 4.315 0 40 GIAB biogenic COc1ccccc1[C@H](O)[P@@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2193824 FKVLVEHBZUCXMZ-IBVKSMDESA-N 377.421 4.028 0 40 GIAB Cc1ccc(NC(=O)c2nc3c4c5c(sc4ncn3n2)CCCC5)c(C)c1 2797690 DCICMJBWDRAZPI-UHFFFAOYSA-N 377.473 4.087 0 40 GIAB CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1cnn2Cc1ccccc1 3342697 MMKCSFSBEQAMNP-UHFFFAOYSA-N 387.439 4.332 0 40 GIAB Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1 3409744 TYSPQBRZRFBRFI-UHFFFAOYSA-N 380.517 4.105 0 40 GIAB Cc1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccccc2)c1Cl 3504193 RHFAYSHOWSKIHO-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1 3555421 CWFJJGAIPSLJBK-UHFFFAOYSA-N 379.287 4.250 0 40 GIAB O=C(COc1ccc(F)cc1Br)Nc1nc2ccccc2s1 3559701 ZZASMJFLUACXBH-UHFFFAOYSA-N 381.226 4.215 0 40 GIAB COc1cccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1OC 4000214 YAJCBXDGCULFIO-CYNGKWMKSA-N 392.499 4.039 0 40 GIAB biogenic CC(=O)N(C(C)=O)c1c(-c2ccccc2)c(C)nn1Cc1ccc(Cl)cc1 4412044 NAJAXZOWLAXSQO-UHFFFAOYSA-N 381.863 4.460 0 40 GIAB Cc1ccc2sc(N3CCN(C(=O)CCc4ccccc4)CC3)nc2c1C 4585354 JTUWKNGOZOIPGX-UHFFFAOYSA-N 379.529 4.195 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(F)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1 4704065 ADMDMWXBSMKDRQ-HOCLYGCPSA-N 396.871 4.366 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(C)cc(C)c1 4943860 BFHKKWGYSNNHHY-UHFFFAOYSA-N 395.459 4.033 0 40 GIAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O 5036706 RAOSKBRHEZMCGI-UHFFFAOYSA-N 399.491 4.313 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccccc2F)cc1OC 5256288 QVYPTOUXEJEDTL-NRFANRHFSA-N 395.434 4.282 0 40 GIAB CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@]1=O 5721986 KVDDCNDTBYRYTC-ZMFAMHJLSA-N 398.528 4.220 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1 6250743 QZAFEOUEJBDLCD-UHFFFAOYSA-N 394.515 4.014 0 40 GIAB Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)c1 6737131 SDMPRARIUVRYHZ-UHFFFAOYSA-N 380.517 4.206 0 40 GIAB aggregator COc1cccc(CNC(C)(C)CO)c1OCc1ccc(Cl)cc1Cl 6883180 OZHGQHPRHPZZIR-UHFFFAOYSA-N 384.303 4.442 0 40 GIAB CC[C@@H](OC(=O)c1cccc(I)c1)C(=O)c1ccccc1 6934201 NWRFWEAMTFHRPD-OAHLLOKOSA-N 394.208 4.110 0 40 GIAB C[C@@H](OC(=O)c1cccc(F)c1)C(=O)NC(c1ccccc1)c1ccccc1 7513930 YQXPPNZLOYUWAZ-MRXNPFEDSA-N 377.415 4.277 0 40 GIAB CCCN(CC1CC1)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 7653596 PIGOFMWJTHYDIV-UHFFFAOYSA-N 392.455 4.300 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N(C)Cc1ccc2c(c1)OCCO2 8225934 UVJIAVYKPFYQSG-GFCCVEGCSA-N 395.286 4.224 0 40 GIAB COc1ccc(OCCN(C)C(=O)c2cccnc2Sc2ccccc2)cc1 8230522 WFVSKLAGMWDGSY-UHFFFAOYSA-N 394.496 4.392 0 40 GIAB COc1ccc(C(C)(C)C)cc1N[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 8390784 ZEJJTHXFZIVTSX-CQSZACIVSA-N 383.492 4.390 0 40 GIAB CCCCN1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8844970 SLAXCVROTITAMJ-SFHVURJKSA-N 377.488 4.231 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cccc(C)c3nc21 9334776 DNXAYFQKRDXIFS-UHFFFAOYSA-N 380.473 4.104 0 40 GIAB Cc1ccnc(SCc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)n1 9421671 BKYNGEAGWFSCKN-UHFFFAOYSA-N 395.532 4.483 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NC[C@@H]1CCCO1 9788886 JZUQMBZYSYXIQQ-KRWDZBQOSA-N 384.426 4.341 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2ccc(F)c(F)c2)cs1 9818763 HKHJYSURVCYUMD-RMKNXTFCSA-N 399.422 4.254 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nccn(-c3ccc(F)cc3)c2=O)cc1 10272654 DSWFQFZGBXUFRT-UHFFFAOYSA-N 397.475 4.226 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Oc2ccc(C(=O)c3ccccc3)cc2)cc1 10809824 QMAQUQPQJAMLMA-QGZVFWFLSA-N 389.451 4.010 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(F)ccc3F)n2)c(F)c1 10994401 LWBUJRFBQRAFCC-UHFFFAOYSA-N 391.374 4.438 0 40 GIAB COc1cccc(-c2nn3c(-c4ccc(Br)cc4)nnc3s2)c1 11279748 UWLQRCMPBAXYLJ-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12116087 QEDPYISAYXHKQP-OAQYLSRUSA-N 399.498 4.402 0 40 GIAB Cc1ccc([C@H](O)CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1 12292174 MUUWXTGWWOSOBV-LJQANCHMSA-N 379.422 4.031 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 12408158 BYPZFFWTYDTPIH-SJLPKXTDSA-N 375.513 4.008 0 40 GIAB CCN(CC)[C@@H](Cn1c(=S)[nH]c2ccccc2c1=O)c1cccc(OC)c1 12550048 QJMIRWZAQUGVLT-IBGZPJMESA-N 383.517 4.151 0 40 GIAB COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 12656577 VYZCYUJTLILODV-ZHACJKMWSA-N 383.245 4.488 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3nnc(C(C)C)s3)cs2)cc1OC 12805340 QPIALWPZLWZDFK-UHFFFAOYSA-N 390.490 4.055 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2c(s1)C[C@@H](C)CC2 12884375 TUBVXJCBBMWEGA-UGSOOPFHSA-N 381.501 4.171 0 40 GIAB O=C(Nc1ccnn1Cc1cc(Br)cs1)c1ccc(F)c(F)c1 12923802 BKXZBTKPESASMY-UHFFFAOYSA-N 398.232 4.286 0 40 GIAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 13684377 YBWVGHYDORATGG-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(CCc4ccccc4)nnc3c12 13736110 XNTDBTVGAFWRFK-UHFFFAOYSA-N 399.479 4.014 0 40 GIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1cccc(F)c1 13842813 CGQHLPHBZDZOCT-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB Cc1cc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cnn(C(C)C)c3n2)c(C)s1 14850388 RDJKOGYPXYSZQF-OAHLLOKOSA-N 398.532 4.266 0 40 GIAB CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccccc2OC)o1 15881443 RIQJRVXGQWGPSK-UHFFFAOYSA-N 390.443 4.291 0 40 GIAB COc1cc(CN(C)Cn2c(=S)n(C)c3ccccc32)ccc1OC(F)F 16354647 QRTHWCPZRGBWBX-UHFFFAOYSA-N 393.459 4.409 0 40 GIAB COc1ccc([C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)c2nccn2C)cc1 16472636 PKYCISVZFADMCI-HXUWFJFHSA-N 377.488 4.246 0 40 GIAB CN(C/C=C\CN(C)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1 17105578 YWUMZJKHAAFOKJ-KTKRTIGZSA-N 384.574 4.200 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)cc1-n1cccn1 19214764 UUZLIACMPFNIJB-IBGZPJMESA-N 391.471 4.381 0 40 GIAB COc1ccccc1CN1CCC([C@@H](NC(=O)CC(C)C)c2ccccn2)CC1 19446704 HDRWJRMWSHECFX-XMMPIXPASA-N 395.547 4.206 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1 20106444 NRRJZAQOJONNMW-QGZVFWFLSA-N 380.488 4.452 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20144782 MNYULTBXPZHDAE-UHFFFAOYSA-N 392.249 4.252 0 40 GIAB CCCCCC(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3o2)c1 20157729 DDAHRHRKNJEMKG-UHFFFAOYSA-N 382.416 4.477 0 40 GIAB COc1c(Br)cc(F)cc1NS(=O)(=O)c1cccc(Cl)c1 23398623 JFRCGYMULJFQRE-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB CCOc1ccccc1OCCCC(=O)Nc1ccc(OC)c(OC(F)F)c1 24926569 UJTZTWBPTCQAHL-UHFFFAOYSA-N 395.402 4.493 0 40 GIAB CN(Cc1ccsc1)C(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 24945684 MCNGAOAEBRRTCE-NRFANRHFSA-N 382.554 4.416 0 40 GIAB Cc1ccc2nc(NC(=O)c3ccc(OCc4nonc4C)cc3)sc2c1 27795555 AONFMKGKZNNLBV-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@H]1CCC[C@H](C(F)(F)F)C1 27848503 IRXJJVKTZPQLNO-JSGCOSHPSA-N 385.361 4.046 0 40 GIAB CCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(NC(C)=O)cc1 28295603 ATIISRVHZGSXEW-LNVKXUELSA-N 397.500 4.445 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(F)c1 29709416 NUOVGFGNSRRBNO-UHFFFAOYSA-N 375.513 4.105 0 40 GIAB COc1ccc(CCNC(=O)CSCc2csc(-c3ccco3)n2)cc1 31420330 JSGROTPUNVPTSF-UHFFFAOYSA-N 388.514 4.004 0 40 GIAB CSc1ncccc1C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32480120 JCSDSXGVWUYGJV-UHFFFAOYSA-N 398.509 4.483 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NCCc3nc(-c4ccccc4)no3)oc2c1 32593755 GORIDOZLYFINCK-UHFFFAOYSA-N 375.428 4.381 0 40 GIAB Cc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2ccc(Cl)cc12 32593860 YTXKZVNIJXSEBG-UHFFFAOYSA-N 381.819 4.417 0 40 GIAB COc1ccccc1CNC(=O)N[C@@H](COc1ccccc1F)c1ccccc1 32937007 AIVGLDGWBMWDGN-FQEVSTJZSA-N 394.446 4.454 0 40 GIAB CNC(=O)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CC2)cc1 43159817 IRKYRNFWSWEKHQ-UHFFFAOYSA-N 391.393 4.262 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875443 WNUYPRYHJBRCLB-NRFANRHFSA-N 396.531 4.155 0 40 GIAB CCN(CC)C(=O)c1ccc(NCC(=O)Nc2cccc(F)c2)cc1Cl 47273049 VWDIXQBFOPCWME-UHFFFAOYSA-N 377.847 4.012 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2sc(C)nc2C)c2nc3n(c2n1)CCCCC3 56023444 UXDYHDDENHPAJN-CYBMUJFWSA-N 383.521 4.030 0 40 GIAB COc1ccc(C)cc1NCCC(=O)NCCSc1ccc(Cl)cc1 58030766 BNMWOKWGYRPQGF-UHFFFAOYSA-N 378.925 4.368 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N[C@@H]3CCCOc4ccc(F)cc43)c2)no1 64544434 JUSLGZHDZLYOKI-QGZVFWFLSA-N 382.395 4.220 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1C[C@@H]1CCCO1 67259329 FUXUJJPWPLIMFL-INIZCTEOSA-N 388.439 4.146 0 40 GIAB O=c1c2sc(=S)n(Cc3ccco3)c2[nH]c(=S)n1-c1ccc(F)cc1 67341310 LTDODKWAVOKCCT-UHFFFAOYSA-N 391.474 4.421 0 40 GIAB CCC[C@](C)(CCCNC(=O)c1cnc(OC(C)C)c(Cl)c1)C1OCCO1 72306509 DCYIGOQETREKIH-HXUWFJFHSA-N 398.931 4.212 0 40 GIAB c1ccc(-c2nnc3cc(Sc4nnc(-c5cccs5)o4)ncn23)cc1 72307780 JTHOHQZXWKCTSF-UHFFFAOYSA-N 378.442 4.054 0 40 GIAB Cc1ccc([C@H](C)NC(=O)CN2CCC[C@@H]2c2nc3ccccc3n2C)cc1C 72314361 WEOLPFANNLLOBN-PGRDOPGGSA-N 390.531 4.204 0 40 GIAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)Cc3ccncc3)C2)n1 72349426 GUEKRKPERXQIGM-LJQANCHMSA-N 387.483 4.101 0 40 GIAB Cc1ccc(Nc2nccc(C3CCC(CNC(=O)C4CCC4)CC3)n2)nc1 72377861 ZMIGHGMPNKCVME-UHFFFAOYSA-N 379.508 4.114 0 40 GIAB COC[C@H](c1cccc(C(F)(F)F)c1)N(C)Cc1cccc(C(=O)N(C)C)c1 83847546 IYZIOKSHPGJMLL-LJQANCHMSA-N 394.437 4.227 0 40 GIAB O=C(c1cc2c(s1)CCCC2)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 89851304 CPKGHZXIYKXYOD-MRXNPFEDSA-N 378.501 4.389 0 40 GIAB CC(C)Oc1ncc(C(=O)Nc2ccc(NC3CCOCC3)cc2)cc1Cl 89887942 JBSJKFOSJHWNHW-UHFFFAOYSA-N 389.883 4.365 0 40 GIAB CC(C)CNC(=O)C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053509 BWQWQXAKRRQUFV-FQEVSTJZSA-N 396.531 4.343 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cnn(C2CCOCC2)c1 96104598 NDHZSPYWFNGWDO-UHFFFAOYSA-N 386.839 4.104 0 40 GIAB F[C@@H](OC(F)(F)F)C(F)(F)Oc1ccc(I)cc1 98210675 LMWSJLZEAXXRQL-ZETCQYMHSA-N 386.029 4.095 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1cnn(CC2CCOCC2)c1 206836832 GYMALNOXKHVQMZ-UHFFFAOYSA-N 379.460 4.114 0 40 GIAB Cc1ccccc1CSCCNC(=O)COc1ccc(Br)cc1 218814381 AJILUMQUEBBBNW-UHFFFAOYSA-N 394.334 4.186 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222709123 LIWOWGULMWJXAY-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223044006 LXMIFELYZJWUPP-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223094206 IYBDRSASIDSQDQ-LJQANCHMSA-N 398.572 4.421 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 223175927 CUSWVOLNFDPLLK-NRFANRHFSA-N 396.531 4.096 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1C[C@@H]1CCCO1 223303937 CENZMXQLBFTGEW-YYWHXJBOSA-N 396.560 4.150 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 223756059 RSESPAAKQYWBBJ-IBGZPJMESA-N 378.516 4.014 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224115710 NJIXDJBZZYYDPH-QHCPKHFHSA-N 392.543 4.485 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225554964 OKSGSZKORGSLRZ-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)cc1 226354981 ABBOPMRTRXTHAY-UHFFFAOYSA-N 394.452 4.334 0 40 GIAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[C@H](OC)C1)c1nc2cccnc2n1C(C)C 248028530 WTPIMVBSPBFFDA-DWRORGKVSA-N 386.540 4.421 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C(C)(C)C)CC1 257320554 VXINKHAAMNYOJG-UHFFFAOYSA-N 398.572 4.359 0 40 GIAB O=C1c2cccn2[C@@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]2N1Cc1cccs1 306133848 MXUJVUKRPRTQBC-UXHICEINSA-N 397.931 4.285 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O 409130572 IFYIXMDWXPKWKA-LDADJPATSA-N 387.432 4.087 0 40 GIAB O=C(O)[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1 575434101 KEBXOQGOJKMMAB-GOSISDBHSA-N 388.452 4.247 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1C 605033920 LAAOEUTUKYQNBN-CFLQYTFWSA-N 393.553 4.093 0 40 GIAB CC(=O)N(c1nc(CN2CCC[C@@H]2c2cn[nH]c2)cs1)c1ccccc1F 639782971 YIZFCKJMHDMWSJ-QGZVFWFLSA-N 385.468 4.027 0 40 GIAB O=C(Nc1ccc(Cl)cc1OCc1ccccc1)N1CC[C@@H](O)C(F)(F)C1 667188681 NYMUOVOPRAIELG-QGZVFWFLSA-N 396.821 4.153 0 40 GIAB COc1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)Cc1cscn1)CCO2 669202156 FJHBMZYVTFDYBP-FQEVSTJZSA-N 394.496 4.247 0 40 GIAB C[C@@H]1CCN(C(=O)c2c3ccc(Br)cc3nn2C)c2ccccc21 1125001703 JAXMSWJEWBRNNG-GFCCVEGCSA-N 384.277 4.490 0 40 GIAB O=C1CN=C(c2ccccc2)c2cc(-c3cnn([C@H]4CCCCO4)c3)ccc2N1 1240679073 ZTTLNEXORRRFBQ-JOCHJYFZSA-N 386.455 4.039 0 40 GIAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(F)c1 905063 HKUAWHNJDKCDDP-UHFFFAOYSA-N 399.495 4.088 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1 2474723 WWXVAYXDVMAHPU-IRXDYDNUSA-N 392.425 4.478 0 40 GIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 3325139 FTHIQHCPZIZPAA-LJQANCHMSA-N 385.876 4.307 0 40 GIAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1 3379029 NZPSYSKATRIYIQ-UHFFFAOYSA-N 387.483 4.171 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)o1 3379192 KQYCFDNBGFRKAU-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2c2ccccc12 3496071 ZMTBTOONSAXEKK-UHFFFAOYSA-N 384.411 4.200 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 4575887 MAJBHPMSBKLUKX-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccc(NC(=S)N2CCCN(Cc3ccccc3)CC2)cc1Cl 4785228 FBALGLJXCBVJLF-UHFFFAOYSA-N 389.952 4.253 0 40 GIAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1F 4822210 JSWFQGKACFMGIG-UHFFFAOYSA-N 389.018 4.309 0 40 GIAB COc1cccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 4937210 MMYSYIQKYZKNID-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)(F)F)cc1 5127231 ZKYJHWVEGLJVRQ-UHFFFAOYSA-N 397.393 4.283 0 40 GIAB O=C(/C=C/c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5200173 PENPZKRXEPKZRI-RMKNXTFCSA-N 378.369 4.207 0 40 GIAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc2ccccc2c1 5928828 NYSBNGIOILVWTE-UHFFFAOYSA-N 398.484 4.249 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCOC3=O)n2[C@H]2CCCC[C@H]2C)cc1 5950741 ZOBNSPKFYNWIGU-XOKHGSTOSA-N 387.505 4.113 0 40 GIAB CCc1cc(=O)oc2c(C)c3c(cc12)CN(C1CC(C)(C)NC(C)(C)C1)CO3 6760133 GESJQFFRLNSRKQ-UHFFFAOYSA-N 384.520 4.125 0 40 GIAB C[C@@H](Sc1nncn1-c1ccccc1)C(=O)c1ccc(Br)cc1 6820849 FZDUPYWTVSKJBA-GFCCVEGCSA-N 388.290 4.393 0 40 GIAB Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1Cl 7052164 GHUMGFNHTBRBQT-UHFFFAOYSA-N 388.272 4.182 0 40 GIAB O=S(=O)(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(F)c(F)c1F 7054619 NTTUQBBQDFUZPF-BQYQJAHWSA-N 390.386 4.470 0 40 GIAB O=C(O)c1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1 7699940 GOFBALQHWZPBAV-UKTHLTGXSA-N 386.329 4.058 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@@H]2C1 8434387 FPXOCIURGCVJDN-NHCUHLMSSA-N 388.467 4.401 0 40 GIAB COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(C)C 8492897 ISDMGECEBSOIBK-UHFFFAOYSA-N 379.547 4.198 0 40 GIAB CCC(CC)NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 8707559 VIJAFJQIRNSBEE-UHFFFAOYSA-N 399.498 4.460 0 40 GIAB COc1ccc(OC)c([C@@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1 8830133 UBLWBMSYIDUOOE-CTEACUEPSA-N 384.545 4.323 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 10127807 MXUYAQYWLFHHRW-ZTNFWEORSA-N 399.535 4.299 0 40 GIAB CCC(=O)N1CCCc2cc([C@@H](O)CN3CC=C(c4ccccc4)CC3)ccc21 12291595 OOEKHCDGDSZTSQ-DEOSSOPVSA-N 390.527 4.199 0 40 GIAB COc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OC(C)C 12394686 JLXTUZONNKEAPN-SNAWJCMRSA-N 394.059 4.105 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1 12396601 YBAPPBUKCLREPW-UHFFFAOYSA-N 385.514 4.111 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1 12621089 PDUKTEAEUIXSDJ-UHFFFAOYSA-N 379.485 4.049 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccccc2)c(C)s1 12755853 XCFJOTRCRXYAKF-IBGZPJMESA-N 391.496 4.030 0 40 GIAB O=C(CCNC(=O)c1cccs1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 12768376 MDVDMFQGXNKANU-UHFFFAOYSA-N 390.468 4.050 0 40 GIAB COC(=O)C[C@H](NC(=O)c1sc(-c2ccsc2)nc1C)c1ccccc1 12802593 JSUPQCVFHNFGRV-HNNXBMFYSA-N 386.498 4.214 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)NC4(C3=O)[C@@H](C)CCC[C@@H]4C)co2)c(C)c1 12984075 SOSPQCDPKGYHIU-HOTGVXAUSA-N 381.476 4.205 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)nn2)n1 13009650 HQEKBHXGHUNTGJ-UHFFFAOYSA-N 388.406 4.106 0 40 GIAB CC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Cl)c(Cl)c1 13573035 YWGXKVBZTKLNIA-LLVKDONJSA-N 382.276 4.169 0 40 GIAB CCCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2OC)c2cccnc12 15840953 MDOHIKRQHDFNPU-HNNXBMFYSA-N 380.444 4.438 0 40 GIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 16312794 USKYLYPPCMNHGZ-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2c(F)cccc2F)cs1 17524506 WRZRLIGLTAZNKS-UHFFFAOYSA-N 385.439 4.398 0 40 GIAB COCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 18324658 YIZNEIJGZKHTBE-UHFFFAOYSA-N 375.881 4.335 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(Oc2ccccc2)cc1 18700400 JICHPUFCLIQYFN-UHFFFAOYSA-N 381.453 4.443 0 40 GIAB COc1ccc(C)cc1CN1CCCC[C@H]1c1cc(O)nc(-c2cccnc2)n1 19133499 GETVSESTLZFTJL-FQEVSTJZSA-N 390.487 4.288 0 40 GIAB CN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3ccccc3F)CC2)C1 19590856 UVPHAOMTADXZGN-UHFFFAOYSA-N 396.506 4.032 0 40 GIAB Cc1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(CCN(C)C)CC1 19666690 KGXZEEHQHJKYOB-UHFFFAOYSA-N 375.900 4.107 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)c1 20152179 STMDINSXJUNUEM-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1 20192143 QZXGUDNQFIAABV-UHFFFAOYSA-N 380.469 4.128 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)on2)sc2c1CCC2 21786021 YWWRPLZLZOIVSM-UHFFFAOYSA-N 388.470 4.382 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC[C@H](C)C3)c2c1 23109680 VSQIZZSBFWAXDM-INIZCTEOSA-N 396.512 4.313 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1Cl 23175107 RKEMJUGQXZUTEX-CQSZACIVSA-N 394.924 4.368 0 40 GIAB COc1cc(C)c(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1OC 26561916 CYWXTBAWURQRIQ-UHFFFAOYSA-N 383.366 4.343 0 40 GIAB Cc1cc2nc(NCC(=O)Nc3cccc(Cl)c3C)c3ccccc3n2n1 26761767 MSXWRRYZKOEVMK-UHFFFAOYSA-N 379.851 4.203 0 40 GIAB O=C(/C=C/c1ccccc1Br)NCc1ccccc1Cn1cccn1 27255426 MBVQFGSYNQSEIZ-ZHACJKMWSA-N 396.288 4.024 0 40 GIAB C[C@@H]1CCc2noc(NC(=O)c3cc(=O)c4cc(Cl)cc(Cl)c4o3)c2C1 27748283 ZJZBMHKFSVPEGN-MRVPVSSYSA-N 393.226 4.465 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)nc2)o1)Nc1cccc(Cl)c1 28047748 HNPWUEXKRHTKCR-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB O=C(NCc1ccccc1Cl)c1ccc(COc2ccc3c(c2)OCO3)o1 28235948 BVZYGNQWBQAKDY-UHFFFAOYSA-N 385.803 4.171 0 40 GIAB COc1ccc(C(=O)O[C@@H](COc2ccc(Cl)cc2)CN2CCCC2)cc1 28580891 JGQQHJZVFWFBFN-HXUWFJFHSA-N 389.879 4.049 0 40 GIAB O=C(Nc1cccc(CNCc2cccc(OCc3ccccn3)c2)c1)C1CC1 30629147 VLMTYXZLSPKXQB-UHFFFAOYSA-N 387.483 4.299 0 40 GIAB CCc1ccc(OCC(=O)N(C)Cc2ccccc2OC)c(Br)c1 30859964 WEATUFWZJCMONE-UHFFFAOYSA-N 392.293 4.058 0 40 GIAB Cc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2ccco2)c(Cl)c1 32906802 RBMIBVPBRYGRJN-UHFFFAOYSA-N 376.865 4.028 0 40 GIAB C[C@@H]1CCCN(Cc2ccccc2CNC(=O)CCc2nc3ccccc3[nH]2)C1 32930728 FFWUIOZOUNSTMV-GOSISDBHSA-N 390.531 4.044 0 40 GIAB Cc1nc(NC(=O)c2c(-c3ccccc3)noc2C)sc1-c1nccn1C 36392677 NAVUICLKSCTJDT-UHFFFAOYSA-N 379.445 4.068 0 40 GIAB Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1 40073429 SYQJGPJEGDRTTI-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)c2cnc3onc(C)c3c2)cn1 40091104 MSNDEZHHENOWFV-UHFFFAOYSA-N 390.399 4.288 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)c1 42401539 OHCFEKOSAMWVJP-UHFFFAOYSA-N 395.415 4.241 0 40 GIAB COc1cc(NC(=O)N2CC=C(c3ccc(O)cc3)CC2)c(OC)cc1Cl 43449327 BCCIWDVUIMHUNY-UHFFFAOYSA-N 388.851 4.384 0 40 GIAB COc1cccc(-c2nnc(S[C@@H](C)c3nnc(C)o3)n2-c2ccccc2)c1 48187518 YGQARIBLSYPHDW-ZDUSSCGKSA-N 393.472 4.488 0 40 GIAB CC[C@H](C)[C@@H](C)NC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 48363410 JUMAJEVJHWYVKK-XJKSGUPXSA-N 397.548 4.198 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1Cl 50028024 XRYBTGAGLPNSOK-QGZVFWFLSA-N 385.895 4.149 0 40 GIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccn(C)n1 52528308 TVUYMVYCUBQNJK-UHFFFAOYSA-N 376.416 4.009 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@H](C)c2ccccc2Cl)cc1 57648013 LTTDISUUVQSMTN-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB Oc1ccc(-c2n[nH]cc2CN(Cc2ccccc2F)C[C@H]2CCCO2)cc1 57811058 UHQXMABTDQHYDP-HXUWFJFHSA-N 381.451 4.103 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nc(-c2ccccn2)cs1 57884194 XFVVCSJHRZKWIC-UHFFFAOYSA-N 389.484 4.189 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccc(C(=O)N2CCCC2)c1 71851796 WWRPBPRFUVXJOU-UHFFFAOYSA-N 398.506 4.449 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@H](C)N[C@H](Cn1cccn1)c1ccccc1 72294892 VRAOOQYRYOMGMW-PGRDOPGGSA-N 376.504 4.365 0 40 GIAB Nc1nc(COC(=O)[C@@H]2C[C@H]2c2ccccc2C(F)(F)F)nc2ccccc12 72301275 SNNPMQBOSHUKEZ-UONOGXRCSA-N 387.361 4.078 0 40 GIAB CC(C)(C)CN(C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1)c1ccc(F)cc1 89643035 ZLVRDNKSEFMNOP-INIZCTEOSA-N 376.516 4.490 0 40 GIAB O=C(C[C@@H]1OCCc2ccccc21)Nc1cccc2oc(C(F)(F)F)nc12 89865412 ZROWOWUFAMAGOA-HNNXBMFYSA-N 376.334 4.489 0 40 GIAB CN(C)c1ccc([C@@H](O)CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 90611817 ZFBCYEFBWZMLDQ-DEOSSOPVSA-N 388.511 4.124 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CC[C@]2(O)CCCC[C@@H]2C1 95482698 HKKOHKIBUNIMIX-JLTOFOAXSA-N 390.936 4.160 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2nn(-c3ccc(F)cc3)cc2O)cc1 95964481 VUUJITBNYASYFE-LJQANCHMSA-N 395.434 4.093 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1 100426466 FLWNNCHEZSNOBO-PMACEKPBSA-N 381.451 4.173 0 40 GIAB Cc1ccc([C@@H](NC(=O)CN2CCn3cccc3[C@H]2C)c2cccs2)cc1 103442693 YJRALADSPVUEEG-VGOFRKELSA-N 379.529 4.140 0 40 GIAB O=C1CCCN1c1cccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c1 107104354 CIRQBCBQHXXUPL-UHFFFAOYSA-N 398.890 4.154 0 40 GIAB CCCc1ccc2c(N)c(C(=O)Nc3ccc(C(F)(F)F)cn3)sc2n1 215709027 VIEWVEMKLVVGLX-UHFFFAOYSA-N 380.395 4.497 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222585519 CSBMNKPEAMYZAL-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222783961 XQNCBGSANZNKNB-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB O=S(=O)(Cc1ccc(Br)cc1)NCc1cccc2ccccc12 222860563 AYDBOHOGLDEGQC-UHFFFAOYSA-N 390.302 4.222 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 223018367 XVAJGZIQFJTQQG-UXHICEINSA-N 384.549 4.007 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(C)c(Cl)c1 224165144 BCVIFHUWCDNPMG-LJQANCHMSA-N 377.868 4.010 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224357359 ITXPOHPVDMYGCO-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224690648 WITFXYJQDAQXGW-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225238350 OLBHHCXEONBNQA-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB COc1ccccc1N1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1 225323100 NRUBCOPTCUZYIB-UHFFFAOYSA-N 393.314 4.283 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225401359 DKHVFFUFTJVAED-MRXNPFEDSA-N 387.436 4.149 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 225488927 PBDJVIRAKFSZOB-KNQAVFIVSA-N 396.531 4.096 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c(C)c1 225731130 OMTMJTSNZBORNK-UHFFFAOYSA-N 399.288 4.328 0 40 GIAB CSc1ccc(/C=C/C(=O)NCC2CCN(C3CCSCC3)CC2)cc1 245015150 LNVXYBJSRIUIJY-UHFFFAOYSA-N 390.618 4.146 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257212656 CEJKJWXPKMVXPH-KRWDZBQOSA-N 381.863 4.334 0 40 GIAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)c3cnc(C)nc3C)C2)n1 257218621 DDUXFBPHXPMXRZ-HXUWFJFHSA-N 386.499 4.484 0 40 GIAB Cc1noc(C)c1-c1cccc(C[C@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 257334625 YGSBOEMCZCDHJF-YVNCXZRQSA-N 387.483 4.458 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)ccc1OC(C)C 260753087 BHGHHGMZLLCPLQ-VOBQZIQPSA-N 383.517 4.467 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)o2)cc1 269032187 MORSPWBRGKZGGI-UHFFFAOYSA-N 399.472 4.087 0 40 GIAB Cc1cc(S(=O)(=O)NC2CCCCCC2)ccc1NC(=O)c1ccccc1 408610370 TWXAHGVRHSIKDZ-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 408736416 BXFYPAAAWZXBLG-IBGZPJMESA-N 384.501 4.460 0 40 GIAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)c(Br)cc1O 409110040 QBSPGYSIVRHZEI-ZROIWOOFSA-N 388.261 4.461 0 40 GIAB CCOC(=O)c1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccc(OC)c1OC)N2 409189417 KUXCDOGXACVEKK-UIAACRFSSA-N 383.444 4.125 0 40 GIAB CCCN1C(=O)N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409242302 WSBIHEDZLWXBOI-XDHOZWIPSA-N 377.419 4.131 0 40 GIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1 409328108 ZHPQGJSIBDCJQV-LICLKQGHSA-N 387.844 4.268 0 40 GIAB COc1ccc(-c2n[nH]cc2CNc2ccnc(OCC(F)(F)F)c2)cc1 521918159 YQBDPDXNYIIHCI-UHFFFAOYSA-N 378.354 4.034 0 40 GIAB CC(F)(F)c1cccc(NC(=O)N2CC[C@@]3(CC(=O)c4ccccc4O3)C2)c1 566667545 LWTUEFNVGATOTA-OAQYLSRUSA-N 386.398 4.440 0 40 GIAB Cc1nn(C)c(C)c1[C@@H](NC(=O)N1CCC[C@@H]1CC1CCCC1)C(F)(F)F 654027973 RWRPYLBADCTVMJ-NVXWUHKLSA-N 386.462 4.395 0 40 GIAB O=C(NCc1cccc(-c2cccnc2)c1)NC[C@@H]1C[C@H](c2ccccc2)CO1 661033802 LJLCDDXAHYRORM-GOTSBHOMSA-N 387.483 4.121 0 40 GIAB O=S(=O)(c1ccc(Cl)c(F)c1)N1CCCSC[C@@H]1c1ccccc1 1663899996 ATBUYIZLIMQPJB-QGZVFWFLSA-N 385.913 4.348 0 40 GIAB Cc1nc(N2[C@H]3CC[C@H]2CC(n2cc(C(C)(C)C)nn2)C3)cc(C(F)(F)F)n1 1776009553 IFTPZQWDFIHDLX-STQMWFEESA-N 394.445 4.065 0 40 GIAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N4CCCC[C@H]4C)n3c2c1 877188 NFUPOKPLFRGCAH-MRXNPFEDSA-N 382.533 4.301 0 40 GIAB O=C(c1cccc(C(=O)N2CCc3ccccc3C2)c1)N1CCc2ccccc2C1 1476165 ASVOKAWBVHVTGU-UHFFFAOYSA-N 396.490 4.084 0 40 GIAB CCCCCC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2 2052124 LERGQUJQHYNGSV-UHFFFAOYSA-N 382.551 4.197 0 40 GIAB CCCSc1nc(NC[C@@H](C)O)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2220568 UEKUOTBUUGJRAZ-ZMZPIMSZSA-N 381.567 4.228 0 40 GIAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)csc2C1 2636694 HBEORONJFMLXHB-NSHDSACASA-N 395.427 4.270 0 40 GIAB COc1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc(OC)c1OC 2752549 ZSPGSZDEYGJQHC-UHFFFAOYSA-N 399.365 4.044 0 40 GIAB CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 3301760 JKPDVKKXNLFOFA-UHFFFAOYSA-N 380.517 4.070 0 40 GIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(OC(F)F)cc1 3341239 XPHLKLKIFIVLJA-UHFFFAOYSA-N 376.142 4.030 0 40 GIAB CC(C)n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3567576 BTNMZCPQGINYBN-OAHLLOKOSA-N 393.512 4.047 0 40 GIAB COc1ccccc1-c1ccc(N2CCC(C(C)=O)(c3ccccc3)CC2)nn1 4967002 QIMPGROKONVTTH-UHFFFAOYSA-N 387.483 4.279 0 40 GIAB Cn1cc(C(=O)OCc2cc3c(cc2Br)OCO3)c2ccccc21 5703761 AVGDEOBNLKUJMB-UHFFFAOYSA-N 388.217 4.027 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)s3)o2)cc1 5788813 HTLCAJIGFSMGBV-UHFFFAOYSA-N 380.878 4.359 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nnc2cc(C)c3ccccc3n12 5886066 AYLZNGBNCLKQTA-UHFFFAOYSA-N 390.512 4.250 0 40 GIAB O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1C(F)(F)F 5937640 XYCSWXKBWHKSQS-UHFFFAOYSA-N 377.771 4.145 0 40 GIAB O=C(NCc1ccccc1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 5947008 HWMAKJGPYTVKQD-GDBMZVCRSA-N 390.365 4.066 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCSc3ncccn3)cc12 6083571 GIVBPXXGFKIMDF-UHFFFAOYSA-N 382.470 4.092 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 6260264 RIQFHWDMRFLRAN-DFLMZXFUSA-N 386.561 4.458 0 40 GIAB COc1cc(NCC(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)cc1Cl 6507468 LDYDBZJSSNMTRX-UHFFFAOYSA-N 388.773 4.427 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc(Cl)c1O 7112934 LEKNNHFCFVSAEN-LJQANCHMSA-N 384.819 4.414 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CSc3nncs3)n2)cc1C 7194706 QTXGFUUAELTUAE-UHFFFAOYSA-N 376.532 4.318 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@@H]2c2cccn2C)o1 7855833 IFWOFSOFRFGEOB-GOSISDBHSA-N 389.459 4.376 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1 7881996 VCNIUNDWEIFCFB-TZMCWYRMSA-N 377.271 4.224 0 40 GIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc3ccccc3c2)cc1OCC 7927923 FFENEXGCZKBAQW-UHFFFAOYSA-N 385.485 4.462 0 40 GIAB Cc1ccc(CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(C)c1 8097442 UNFUAXVYEYFDNI-UHFFFAOYSA-N 397.478 4.275 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1F 8310431 ILWKGFXXUBXKCC-IBGZPJMESA-N 384.451 4.071 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1 8471392 UWRKNJOPQDQBQN-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB C=COCCSc1nc2ccccc2c2nc(-c3ccccc3OC)nn12 9939932 UDYNUABICWHLRR-UHFFFAOYSA-N 378.457 4.205 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429158 IAICITVFJKIQEY-AWEZNQCLSA-N 389.293 4.455 0 40 GIAB C[C@H](CNC(=O)c1cncn1-c1ccccc1)c1nc2ccccc2n1C(F)F 10639990 KBJNDBZRVZRLJW-CQSZACIVSA-N 395.413 4.151 0 40 GIAB Cc1ccn(C(=O)CCCn2c(=O)oc3ccccc32)/c(=N/C2CCCCC2)c1 10799978 HTMDCEZMEYQSBQ-DARPEHSRSA-N 393.487 4.058 0 40 GIAB C[C@H](NC(=O)COc1ccccc1C(C)(C)C)c1ccc(-n2ccnc2)cc1 12549795 PLMDJZMCTNTRAX-KRWDZBQOSA-N 377.488 4.426 0 40 GIAB Cc1ccccc1/C=C/c1nn(CN(Cc2cccnc2)C2CC2)c(=S)[nH]1 12558120 KBMJVQDLEJNEQL-DHZHZOJOSA-N 377.517 4.437 0 40 GIAB C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1 12752827 LADLKWHGJUZXJZ-INIZCTEOSA-N 375.472 4.004 0 40 GIAB C[C@@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(F)cc1Cl 12903574 DFWDMIJSYWKJOB-OAHLLOKOSA-N 389.902 4.192 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1cccc(Cl)c1 12909515 NXMCHSLYKQTXOG-DZGCQCFKSA-N 376.909 4.131 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 12993905 MAOWIQVLWILWNC-UHFFFAOYSA-N 399.903 4.483 0 40 GIAB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 13467157 VUVNLXFEGKNTAK-IFOVHEJRSA-N 375.509 4.157 0 40 GIAB CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2ccsc2n1 15731986 QGSUSZPQMACAOR-UHFFFAOYSA-N 387.530 4.423 0 40 GIAB O=C(NCCc1cccc(F)c1)[C@@H]1CCCN(c2nc3ccccc3s2)C1 15936138 UQJAHDDHDJWEFT-MRXNPFEDSA-N 383.492 4.011 0 40 GIAB C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1 18048241 YGPJMBQDYGGHMK-ZDUSSCGKSA-N 375.350 4.262 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](c2cc3ncccc3cn2)C1 19499383 PHMACDUSMQPJLY-UTKZUKDTSA-N 393.462 4.333 0 40 GIAB Cc1cc(C(=O)N(C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)cs1 19571595 NNKJLQGFKRVALH-UHFFFAOYSA-N 384.545 4.334 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)C[C@H]3C=CCC3)cc2N1 19574684 AUDNGWRQGZVVMW-BFJAYTPKSA-N 382.430 4.210 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)oc12 19887896 WUDCOAHOJJRZKW-UHFFFAOYSA-N 378.428 4.320 0 40 GIAB O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cccc(CN2CCCC2=O)c1 21669508 PTNOHNBTIHSYLT-UHFFFAOYSA-N 395.459 4.324 0 40 GIAB CCN(C(=O)CSc1nnc(NCc2ccco2)s1)C1=CCCCC1 22317520 FUUXHIZDACFDSC-UHFFFAOYSA-N 378.523 4.142 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N[C@@H](C)c3cccnc3)s2)cc1OC 22692889 NMCJQIDNIUSGGV-LBPRGKRZSA-N 383.473 4.022 0 40 GIAB Cc1nn(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1Cl 27925072 PHAJFSGTLSNUCX-UHFFFAOYSA-N 379.844 4.082 0 40 GIAB O=C(NCc1ccccc1C(F)(F)F)c1ccn(COc2ccc(F)cc2)n1 27972357 WBLMPTXMTFJHSS-UHFFFAOYSA-N 393.340 4.008 0 40 GIAB Cc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)c1ccccc1-3 30874113 VUZRVLPTMIKLMD-UHFFFAOYSA-N 391.228 4.074 0 40 GIAB Cc1ccc(C)c(CNC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)c1 32578886 FVJPVRXBNSVYBG-UHFFFAOYSA-N 379.460 4.172 0 40 GIAB O[C@H](CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 32750943 BIGOQJAJPKNPGW-HZPDHXFCSA-N 387.530 4.011 0 40 GIAB O=C(NCc1cnn(-c2ccccc2)c1)N[C@H]1CCSc2ccc(F)cc21 32795360 VXBRXBGJQJHVRL-SFHVURJKSA-N 382.464 4.048 0 40 GIAB Cc1nn(C)c(=O)c(-c2nc(-c3cc(C)n(-c4nccs4)c3C)cs2)c1C 32808902 DRUFWIIIUSRDCD-UHFFFAOYSA-N 397.529 4.052 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1 33089183 MAFGQKUYBKCQET-LBPRGKRZSA-N 397.272 4.442 0 40 GIAB COc1cc2cc3c(N)c(C(=O)Nc4ccccc4)sc3nc2cc1OC 35288876 FNLBBOBBWUOBIA-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB CCc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)nc1-c1ccccc1 35897667 ONISCLVVLIAURN-GFOFROLCSA-N 382.485 4.224 0 40 GIAB COc1cccc([C@H]2CCCN2Cc2nc(COc3ccc(F)cc3)no2)c1 40049860 NXXIPBQGBCPBQD-LJQANCHMSA-N 383.423 4.133 0 40 GIAB O=C(CSc1ccccc1)N(Cc1ccc2c(c1)OCCO2)CC(F)(F)F 40155019 IXUNBEBIPKZCJR-UHFFFAOYSA-N 397.418 4.141 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccsc2)CC(O)=N3)c(OC)c1 44901145 KCAFLEZRSXSWSE-CYBMUJFWSA-N 398.440 4.378 0 40 GIAB O=C(Nc1cccnc1-n1cccn1)N(Cc1ccco1)Cc1cccs1 48199144 UUNHEHNMBFTJKW-UHFFFAOYSA-N 379.445 4.156 0 40 GIAB C[C@H](CNC(=O)Nc1cccc(OCc2ccccn2)c1)N(C)c1ccccc1 48301177 BCNHLTJNWWOKHF-GOSISDBHSA-N 390.487 4.307 0 40 GIAB Cc1ccc(CN2C(=O)c3ccccc3N[C@]23C(=O)Nc2cc(F)ccc23)cc1 48302204 KCUIOJMLZAOZEY-QHCPKHFHSA-N 387.414 4.007 0 40 GIAB O=C(NC1CCN(Cc2ccc(Cl)c3cccnc23)CC1)c1ccc(F)cc1 48366464 POSUYFKBIMVAPQ-UHFFFAOYSA-N 397.881 4.422 0 40 GIAB Cc1ccc2c(NC(=O)CN3CCN(c4cccc(Cl)c4)C3=O)cccc2n1 49026228 OQHAJQVIVSWJRM-UHFFFAOYSA-N 394.862 4.077 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1 53541051 RAHUXSUECVKHNO-CXAGYDPISA-N 396.457 4.041 0 40 GIAB O=C(Nc1ccc(OCc2cccs2)cc1)N1CCC[C@@H](N2CCCC2)C1 58265892 HDDPSOLFOIKJQQ-GOSISDBHSA-N 385.533 4.419 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1C(F)(F)F 59503007 LMNCJJJMXDOZNS-QGZVFWFLSA-N 390.361 4.034 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)Nc3cccc(-c4ccc(O)nn4)c3)sc2n1 61459709 DWEAHTHCBVVRIP-UHFFFAOYSA-N 391.456 4.031 0 40 GIAB Cc1[nH]c2ccc(C(=O)NCc3ccc(-n4ccnc4C)c(F)c3)cc2c1C 65553133 LFEUMNUQCIADSM-UHFFFAOYSA-N 376.435 4.348 0 40 GIAB O=C(Nc1nc(-c2ccccc2)ns1)N1CCC([C@@H](O)c2ccccc2)CC1 65786886 GHCAJGPIKXBCRV-SFHVURJKSA-N 394.500 4.183 0 40 GIAB COc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1OC[C@@H]1CCCO1)CC2 66403210 JDMPURULDHWJEA-FQEVSTJZSA-N 396.487 4.152 0 40 GIAB COc1cccc(-c2cncc(C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)c1 72359343 AIIDWPYQSBIKPT-UHFFFAOYSA-N 391.446 4.311 0 40 GIAB O=C(c1sc2ccccc2c1C[C@@H]1CCCCN1CC1CC1)N1CCOCC1 72370439 LUNINGIFEMUDQS-SFHVURJKSA-N 398.572 4.181 0 40 GIAB CC(C)(C)CN1CCCC[C@H]1Cc1c(C(=O)NCCO)sc2ccccc12 72370602 LWXFZLQCUYHYNB-INIZCTEOSA-N 388.577 4.067 0 40 GIAB COc1ccc(OC)c(-c2cn3nc(-c4ccco4)c(-c4ccco4)nc3n2)c1 72373383 QMXNXBMVGOYANY-UHFFFAOYSA-N 388.383 4.329 0 40 GIAB COc1ccc(CN(C)S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)cc1F 79105775 VSAMEKOUTOGUHH-UHFFFAOYSA-N 392.279 4.103 0 40 GIAB CC(=O)Nc1nc(CN2CCc3ccccc3[C@H]2Cc2ccccc2)cs1 89265678 HQCKQIFVDVSOQO-OAQYLSRUSA-N 377.513 4.444 0 40 GIAB COc1cccc(CSc2nnc(-c3ccncc3)n2CC(F)(F)F)c1 89470122 DREFKGSWOKRQIU-UHFFFAOYSA-N 380.395 4.203 0 40 GIAB O=c1[nH]c(CNC(c2ccccc2)c2ccccc2)nc2sc3c(c12)CCC3 89827645 HERAMDYLRGSGOF-UHFFFAOYSA-N 387.508 4.353 0 40 GIAB O=C(c1cccc(-c2ccco2)c1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2 95369655 HBWGVRRBHZNECB-SIKLNZKXSA-N 387.483 4.078 0 40 GIAB COc1cccc(CNc2c(C)cnn2[C@@H]2CCN(Cc3ccccc3)C2)c1 95455319 NFJSSWGRKMOKRU-OAQYLSRUSA-N 376.504 4.259 0 40 GIAB CO[C@](C)(CNC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1F 96123515 JEXFCNALPCUKTG-GOSISDBHSA-N 386.250 4.189 0 40 GIAB Clc1ccc(-n2nnnc2/C=C\Nc2ccc(Br)cc2)cc1 100209578 FCPHTIKWXPJYPZ-KTKRTIGZSA-N 376.645 4.161 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCCc1ccc(Cl)cc1Cl 100673725 ZWHGXVWEMGNMSC-RCRDTURJSA-N 382.331 4.374 0 40 GIAB CC(C)[C@@H](NCc1cccc(F)c1)c1cc(O)n2nc(-c3ccccn3)cc2n1 100744462 JDLUILSFDBTEGZ-JOCHJYFZSA-N 391.450 4.123 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 102592059 VFWBATMBGDBVMQ-BIPCEHGGSA-N 394.858 4.128 0 40 GIAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCO 104123710 LURDLSYBSSBOFM-YHUYYLMFSA-N 391.512 4.078 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCCc2ccccc21 219383722 JYMHPVVDWABOMV-QFIPXVFZSA-N 380.532 4.420 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1ccc(C)c(C)c1)CC(C)(C)O2 219518846 CCXDGKIEWWLQGF-UZLBHIALSA-N 383.488 4.498 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 222862856 HYIUVRCFBVZZOZ-MSOLQXFVSA-N 397.573 4.328 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3cc(C)ccc3C)s2)cc1 224613023 GQJCOHAPZNGKFF-CQSZACIVSA-N 383.473 4.237 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1c(C)cccc1C)S(C)(=O)=O 224651962 JUDXAGAYSHTYAV-LJQANCHMSA-N 396.597 4.182 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225255669 BXPOCOSGGVKSQD-NRFANRHFSA-N 384.495 4.092 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccccc2C)c1 225361218 HGBYDAXQEHOFOB-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCC2(CC2)CO3)cc1 225367819 IQABXAMLPAWBFR-UHFFFAOYSA-N 395.455 4.447 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCC 225488190 FROQGLXKMSWZSW-JOCHJYFZSA-N 398.522 4.482 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)c(C)c1C 225694864 WLRYCPZUDIRCFP-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB C[C@@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(F)c(C(F)(F)F)c2)C1=O 226761636 SQARBBULYWGWHV-HUTHGQBESA-N 396.365 4.118 0 40 GIAB CC(C)(C)CC(=O)N1CC[C@H](c2ccnc3ncc(-c4ccc(F)cc4)n23)C1 257250028 JKSITMYUJTVVAZ-INIZCTEOSA-N 380.467 4.288 0 40 GIAB C[C@@]12C[C@H]3CN(C(=O)c4cc(-c5ccccc5Cl)no4)[C@@H]1CCCC[C@@H]2N3 257305347 SPORQSUIDQHZLG-KZCJGOGDSA-N 385.895 4.130 0 40 GIAB Clc1cccc(CN2CC[C@@]3(C2)CN(Cc2cccnc2)c2cccnc23)c1 306134464 NOKTUTBOWGBUJM-HSZRJFAPSA-N 390.918 4.294 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc4ccc(-c5cccs5)cn4n3)C2)o1 306142605 XEHNCXSOBRZELZ-MRXNPFEDSA-N 392.484 4.379 0 40 GIAB COc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2ccc(F)cc2)cc1 408699412 UCMOFJNGVZKNPR-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB COc1ccc(N[C]2NC(c3cc4cc(OC)ccc4oc3=O)=CS2)cc1 409416323 XASBVNPILQSTSH-UHFFFAOYSA-N 381.433 4.004 0 40 GIAB COc1ccc([C@@H](C)NC(=O)N2CCC(c3ccc(O)cc3)CC2)c(C)c1OC 513417492 ZITGQRYZVWPYIL-MRXNPFEDSA-N 398.503 4.368 0 40 GIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc4nc[nH]c4c3)CC2)c1 585274460 XSXIWZHUEYAIBA-JOCHJYFZSA-N 399.922 4.321 0 40 GIAB Cn1ccnc1[C@H]1N(C(=O)c2cc(OCc3ccccc3)cs2)CC1(C)C 627581797 VFBZURWXDLBZIU-GOSISDBHSA-N 381.501 4.284 0 40 GIAB C[C@@H]1CN(C(=O)NCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)CCO1 1246803374 RIBIHFUOBGTXEV-GFCCVEGCSA-N 396.821 4.341 0 40 GIAB O=S(=O)(CCc1cccc(Cl)c1)N(Cc1ccc(F)cc1F)C1CC1 1621666864 RUYPQGSUSZVNRJ-UHFFFAOYSA-N 385.863 4.155 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 639543 VVVGOSIXTWKMFF-CQSZACIVSA-N 376.378 4.259 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3ccccc3)cc2c1 790388 ZNPPJQMGZJZZDD-UHFFFAOYSA-N 383.451 4.074 0 40 GIAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(C)c2)cc1 1059615 RYXHAYGVGXJQQS-IBGZPJMESA-N 376.378 4.167 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCc1ccccc1 2294404 UQUKYIBZMLKKJX-SNDHGLFQSA-N 379.459 4.121 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C3=O 2414295 VEWBZBPPYLXPAF-LAUBAEHRSA-N 389.451 4.134 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(OC)cc1 2450840 WWMZKMDYIQYAGJ-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1 2887530 QXHVPXKCJISFLG-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB CC[C@H](C)CCCNc1nnc(SCC(=O)N2CCc3ccccc32)s1 3222298 MJMHTRXJRPAJKR-AWEZNQCLSA-N 390.578 4.458 0 40 GIAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1cccs1 3515768 SARPLJTZICSBRK-UHFFFAOYSA-N 385.304 4.337 0 40 GIAB O=C(c1cccc(Br)c1)N1CCN=C1SCc1ccc(F)cc1 4119948 HVTHVJLHOOLJDK-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 4135040 ANAVBJKSQFCGJT-UHFFFAOYSA-N 384.391 4.015 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)cc1 4176212 OJDUNDDQHUHXLG-UHFFFAOYSA-N 379.485 4.117 0 40 GIAB CCCCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCCC 4321490 BRJJOGVEWQKOJE-SFHVURJKSA-N 376.522 4.002 0 40 GIAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(-c2nn3cnnc3s2)c1 4736820 UFXFGHBPPSKIHL-UHFFFAOYSA-N 393.516 4.398 0 40 GIAB O=C1CCCC[C@@H]1Sc1nnc(COc2ccccc2Cl)n1C1CC1 4791137 CYDMAXCISBZKQR-INIZCTEOSA-N 377.897 4.449 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(Cl)cc1 4816960 IUMJTQFQVNDWHB-ZWKOTPCHSA-N 396.878 4.418 0 40 GIAB Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1-c1ccccc1 5118265 YXYIZXCRKYRLAT-UHFFFAOYSA-N 380.831 4.385 0 40 GIAB Cc1cc(C(=O)CCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c(C)s1 5768334 XCYPSFMHZBOLBH-IBGZPJMESA-N 399.512 4.065 0 40 GIAB C[C@H]1[C@@H](NNc2ccccc2)Oc2cc3c(cc2[C@H]1c1ccccc1O)OCO3 5956719 BBXMIJIOSXULBG-AUDZJJNUSA-N 390.439 4.224 0 40 GIAB Cc1ccc(F)c(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1 5986772 IGVOLSZMXOTEDR-UHFFFAOYSA-N 389.224 4.303 0 40 GIAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(C)C3=O)o2)ccc1Cl 6327646 XFEYNAAWDSIHSH-OQLLNIDSSA-N 391.832 4.443 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2)s1 6559369 MLZMFIJHJVYJPS-GFCCVEGCSA-N 388.522 4.178 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1 6887217 ZIWLFWSGCLTINJ-LBPRGKRZSA-N 378.255 4.057 0 40 GIAB Cn1c(SCC(=O)NCCSc2ccc(Cl)cc2)nc2ccccc21 7286806 TWSCDEACLWPEEA-UHFFFAOYSA-N 391.949 4.227 0 40 GIAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1ccc2c(c1)OCO2 7688227 FJFZSBSEKOIVPJ-UHFFFAOYSA-N 386.498 4.179 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(-c2nccs2)cc1 7986666 KEJBAAIEQXZDOS-UHFFFAOYSA-N 379.441 4.137 0 40 GIAB Cc1ccc2nc(Cn3c(NCc4ccccc4)nc4ccccc43)cc(=O)n2c1 7989857 WVAPNROOZLERNN-UHFFFAOYSA-N 395.466 4.013 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2nc3ccccc3s2)CC1 8071540 WUFLVCQICKXCTQ-SOFGYWHQSA-N 392.480 4.444 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)N1CCC(Cc2ccccc2)CC1 8072022 XBEZAWZHYDTSSG-UHFFFAOYSA-N 375.472 4.151 0 40 GIAB Cc1nn(CCCNC(=O)Nc2ccccc2Cl)c(C)c1Br 8274145 JVGZCXOSDMIYGK-UHFFFAOYSA-N 385.693 4.128 0 40 GIAB Cc1ccc(COc2ccc(/C=C(\Sc3nnc(C)[nH]3)C(=O)O)cc2)cc1 8373012 SOWGSNFIQCERQP-WQRHYEAKSA-N 381.457 4.218 0 40 GIAB CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(C)cc2)cc1 8783574 NACXEVGMXYBCGU-UHFFFAOYSA-N 382.504 4.179 0 40 GIAB CCCNC(=O)Cc1csc(SCc2ccc(Br)cc2)n1 8854515 NEIXYILOQWYMCF-UHFFFAOYSA-N 385.352 4.267 0 40 GIAB O=C(CCc1ccccc1)NC[C@@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1 9101943 ROWPFHXYOBCIJP-OAHLLOKOSA-N 393.270 4.068 0 40 GIAB CNC(=O)CN(C)c1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 9578814 CAYOEYGSBXHDDP-UHFFFAOYSA-N 394.525 4.269 0 40 GIAB COc1ccc(SCC(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1 10022848 VRUNERLTNXVTKD-UHFFFAOYSA-N 384.482 4.442 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 10821242 QZVXXMHOSUSAHC-OAHLLOKOSA-N 385.920 4.365 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](C)Nc1ccc(NC(C)=O)c(Cl)c1 10946575 PZCKUGPHOWRTSW-LBPRGKRZSA-N 375.856 4.136 0 40 GIAB CCOc1ccccc1C(=O)Nc1nonc1-c1ccc(Br)cc1 11917307 QJGFOLGNIPUKAC-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB O=C(N[C@@H](c1nccs1)[C@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 12365839 HSQJPNPEKMMZCD-AZUAARDMSA-N 398.576 4.302 0 40 GIAB Cc1ccn2c(NC(=O)CCNC(=O)c3ccccc3)c(-c3ccccc3)nc2c1 12603852 FRBOORGWWSUJCD-UHFFFAOYSA-N 398.466 4.068 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3cc(-c4ccccc4)[nH]n3)cc2)cs1 12621385 AEYIPKIQYMUENE-UHFFFAOYSA-N 388.496 4.481 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CCc1c(C)[nH]n(-c2ccc(F)cc2)c1=O 12768244 PTPWRRDEZDEEPO-UHFFFAOYSA-N 387.842 4.146 0 40 GIAB COc1cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc(OC)c1OC 12862659 BCYOOXMWGDJOME-LBPRGKRZSA-N 386.473 4.155 0 40 GIAB CC[C@@H](OC(=O)c1ccccc1Nc1ccc(F)cc1)C(=O)Nc1cc(C)on1 12885057 ANMSTXZQHILCHK-GOSISDBHSA-N 397.406 4.440 0 40 GIAB O=C(NC1CCC(C(F)(F)F)CC1)c1nn(-c2ccc(F)cc2)c2c1CCC2 12921558 SEJQNDADYJIDJM-UHFFFAOYSA-N 395.400 4.351 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Cl)cn2)c2c(C)c(C)sc2n1 14124263 YQKSPWMVTUUFJB-UHFFFAOYSA-N 378.910 4.396 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)c1C 14400775 ZLFYGGBJYZIDQL-UHFFFAOYSA-N 377.532 4.256 0 40 GIAB CCc1ccc(-c2noc(CN(C)CC(=O)Nc3ccccc3Cl)n2)cc1 17287430 WHFBIMBIZFHZKV-UHFFFAOYSA-N 384.867 4.023 0 40 GIAB C[C@@H]1CCN(C(=O)CCNC(=O)c2ccccc2Cl)c2ccccc2S1 17525324 RCCJJZYGYRCUBA-CQSZACIVSA-N 388.920 4.377 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C34CC5C[C@H]3CCC[C@@H]4C5)s2)cc1 18199323 FCIHQCFUYFRAMV-FMPZLKCCSA-N 383.517 4.292 0 40 GIAB Cc1ccc([C@H]2CCCN2C(=O)CCCc2nc(-c3ccccn3)no2)cc1C 19213754 PEYHTPZLINCMAX-HXUWFJFHSA-N 390.487 4.435 0 40 GIAB O=C(/C=C/c1ccccc1)N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl 19315574 NFHKAOGAFMLRNQ-IENJSVCTSA-N 397.733 4.345 0 40 GIAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)C4CCCC4)CC3)noc2n1 19568992 OEMXAODEDPLZND-UHFFFAOYSA-N 381.398 4.446 0 40 GIAB COc1ccc([C@](O)(CC(C)C)[C@H](CN2CCOCC2)c2ccccc2)cc1 20440780 CQDLQCAGLLFFQK-DNQXCXABSA-N 383.532 4.045 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20491213 YPFLPTORXAFDNW-FQEVSTJZSA-N 386.923 4.463 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3F)c(C)c2)CC1 22320318 YDEUBMTZNGAJKK-UHFFFAOYSA-N 375.875 4.182 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3cncn3-c3ccc(F)cc3)ccc2c1 25680689 SQYDZIVHDCEETB-UHFFFAOYSA-N 389.430 4.445 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc(=O)c2ccc(Br)cc2o1 27793912 VGANXBADYOYJME-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB CCOC(=O)[C@@H]1CCCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1 34892387 GYOPGVTVUHNRBA-GCJKJVERSA-N 390.483 4.367 0 40 GIAB COc1ccc([C@H]2CCN(C(=O)c3cc(OC)ccc3Br)C2)cc1 38566715 WMQOKDMBFYJKLE-AWEZNQCLSA-N 390.277 4.096 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CN2CCC[C@H](C)C2)[nH]c2c1C(=O)CCC2 40112308 VYIXWNNSBFDOEJ-INIZCTEOSA-N 393.531 4.004 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)n[nH]2)c(OC)c1 57413082 OALIHNXLBDPJNF-UHFFFAOYSA-N 387.823 4.008 0 40 GIAB O=C(Nc1ccsc1C(=O)NCCOc1ccc(Cl)cc1)c1ccoc1 58155090 DUYGSELVSICZHB-UHFFFAOYSA-N 390.848 4.056 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3cc(Cl)ccc3-n3ccnc3)cnc21 58179901 DDDQUGODHHTQSG-UHFFFAOYSA-N 380.839 4.104 0 40 GIAB Cc1nc(C(C)(C)C)sc1C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl 58195621 RKJSKSDZGPLWDW-UHFFFAOYSA-N 379.913 4.357 0 40 GIAB O=Cc1cn(CC(=O)NC2CCCCCC2)c2ccc(Br)cc12 59109393 PGYRFJNVWBUEOM-UHFFFAOYSA-N 377.282 4.055 0 40 GIAB CN(Cc1ccc(F)cc1F)c1cnn(-c2ccc(F)cc2F)c(=O)c1Cl 65475913 OYPUICAZGGAADN-UHFFFAOYSA-N 397.759 4.079 0 40 GIAB Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)nc1 72377519 NJLDPXNHXBYZJM-QGZVFWFLSA-N 391.450 4.083 0 40 GIAB CCCN(CCN(C)C)C(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 78869325 QIINJTPXNSGCGQ-UHFFFAOYSA-N 392.503 4.181 0 40 GIAB Cc1nn(C)c(C)c1[C@H](NC(=O)c1cc2cc(Cl)ccc2o1)C(F)(F)F 78968525 FTZNEMPTMNKISB-HNNXBMFYSA-N 385.773 4.470 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 95482293 WZNJFDNQBZOMJZ-CQSZACIVSA-N 385.851 4.124 0 40 GIAB COc1ccccc1-c1csc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)n1 95981746 HOYGWKWNQNLZGI-UHFFFAOYSA-N 395.484 4.209 0 40 GIAB CC(C)Cn1ccc2c(NC(=O)CCCc3nnc4ccccn34)cccc21 96117779 MUIJPYHSGLANIH-UHFFFAOYSA-N 375.476 4.301 0 40 GIAB O=C(NCC1(c2cccs2)CCOCC1)c1cc(Br)cs1 96120237 BOFFOTZKERNQJV-UHFFFAOYSA-N 386.336 4.050 0 40 GIAB CC(C)CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)NC1CCC1)c1ccccc1O2 96243154 XQHZSTGISWELCB-GOSISDBHSA-N 398.547 4.019 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)no1 98212216 LDXUKOLCEVZTIN-KRWDZBQOSA-N 385.826 4.435 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@H]5O[C@H]45)[C@H]3[C@@]1(Cl)C2(Cl)Cl 100066759 DFBKLUNHFCTMDC-OGYWVBGSSA-N 380.913 4.481 0 40 GIAB in-man Cc1cc(Cl)cc(Cl)c1OCC(=O)n1c(C)c(C(N)=O)c2ccccc21 216869760 PBWFBERGISBVRM-UHFFFAOYSA-N 391.254 4.383 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223741108 QQXIDZDAOGUWJS-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB Cc1cc(C(=O)NCCC(C)C)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224006893 IXOWOQQMNXBFLV-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 224324733 IGVYOMBYMITHBF-MRXNPFEDSA-N 378.472 4.098 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)CS(=O)(=O)Cc1cccc2ccccc12 224952023 UDMZZBNQYWKOSV-UHFFFAOYSA-N 375.534 4.086 0 40 GIAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C(C)(C)Br)cc1 225595125 VACHYZMLNOOPCQ-HNNXBMFYSA-N 397.357 4.442 0 40 GIAB CC[C@@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccc(S(C)(=O)=O)cc1 225722153 WNMROFNWOYNGSM-GOSISDBHSA-N 376.547 4.145 0 40 GIAB O=C1CC2(CCN(C(=O)Cc3ccccc3)CC2)Oc2c1ccc1ccccc21 225825018 SOHOQXNTVFUWNL-UHFFFAOYSA-N 385.463 4.409 0 40 GIAB COc1ccc(NC(=S)NCCCN2c3ccccc3C[C@H]2C)cc1Cl 260742432 WDWIEBCTFZHCEE-CQSZACIVSA-N 389.952 4.476 0 40 GIAB O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cc(O)nc2ccccc12 513379066 WLDIBRILDQPGHO-UHFFFAOYSA-N 396.874 4.072 0 40 GIAB CC1CCC(CNC(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)CC1 523595956 OJZGNVLVJIQUDK-UHFFFAOYSA-N 375.488 4.012 0 40 GIAB OC[C@]1(c2ccccc2)CCCN(Cc2ccccc2OCc2cccnc2)C1 585080687 DRDFSLJTOTVDTC-VWLOTQADSA-N 388.511 4.187 0 40 GIAB COc1ccc(COCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1 618293788 BHYWIUNQTRLJQG-UHFFFAOYSA-N 394.427 4.004 0 40 GIAB CC(C)c1nc([C@@H]2CN(c3nccc4cc(C(F)(F)F)ccc34)CCO2)no1 649324875 LBHHORQTJUMHBS-HNNXBMFYSA-N 392.381 4.338 0 40 GIAB COCc1ccc(NC(=O)N2CCCC[C@H]2c2cc[nH]n2)cc1C(F)(F)F 667777050 MINUDRYRPSDJIS-INIZCTEOSA-N 382.386 4.334 0 40 GIAB CC(C)(C)SC[C@@H]1CCCCN1S(=O)(=O)Cc1cc(F)cc(F)c1 670900356 MNWKNKXWBYLDNZ-INIZCTEOSA-N 377.522 4.181 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 888088999 BRVCFIHUCOPTOF-KWLZBDKBSA-N 389.543 4.063 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)CO3)c1 1615118168 BEJFRXQECYSUKR-DEOSSOPVSA-N 378.516 4.092 0 40 GIAB COc1ccccc1C(=O)N1CCCCCCN(C(C)=O)c2ccccc2C1 2037885014 PSNOGVMTVJOOAD-UHFFFAOYSA-N 380.488 4.265 0 40 GIAB Clc1ccccc1C1=NCc2nncn2-c2sc(Br)cc21 726299 JTELAICMLYYCCL-UHFFFAOYSA-N 379.670 4.096 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)NC(=S)N1 862557 KMNARWSROJFCFF-MRXNPFEDSA-N 392.311 4.425 0 40 GIAB Cc1cccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1 960082 PERSKBDFUUQMNY-UHFFFAOYSA-N 385.419 4.053 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)CC(C)(C)C)c3nnnn3c12 1376817 KDAMZJUFYVGYKE-UHFFFAOYSA-N 391.475 4.144 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3Br)sc2c1 1508976 NMRBYUOEOPXKEC-UHFFFAOYSA-N 390.262 4.270 0 40 GIAB COc1ccc([C@H](O)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2381996 LEHCXAMCOZOLNM-FQRUVTKNSA-N 377.421 4.028 0 40 GIAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCCO)ncnc32)cc1 2715242 QDCLFIKCOROYBW-UHFFFAOYSA-N 388.471 4.281 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2C)cc1 3235789 ONUBYPMOFADBFU-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1 3309950 QNRHMCMRHZTLOP-UHFFFAOYSA-N 381.453 4.366 0 40 GIAB O[C@@H](CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12 3360605 YZGTUSIIFSUYJX-IBGZPJMESA-N 389.417 4.431 0 40 GIAB Cc1sc2ncnc(SCC(=O)NCc3ccc(Cl)cc3)c2c1C 3604225 PXLVLOQDEBVPCO-UHFFFAOYSA-N 377.922 4.370 0 40 GIAB CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1 4087863 UWHUHRXJGLOSCO-UHFFFAOYSA-N 399.497 4.164 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816557 RZKNFIPXARSHHQ-RTWAWAEBSA-N 390.487 4.319 0 40 GIAB Cc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCCc2ccccc2)cc1 4901481 BCYMLMSHUVVVRF-FQEVSTJZSA-N 379.481 4.314 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1ccco1 5350152 GBIBKXSUXIVRSM-SFHVURJKSA-N 398.378 4.081 0 40 GIAB O=C(c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@@]1(O)c1ccccc1 5515896 YAGBCUUQPLELOC-JOCHJYFZSA-N 376.843 4.436 0 40 GIAB Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCC1=CCCCC1 5636500 QWTPEFBQNPGGAN-UHFFFAOYSA-N 376.551 4.404 0 40 GIAB COc1cc(NC(=O)CCCOc2cccc(Br)c2)cc(OC)c1 5681865 JFYKSNQXINGDOO-UHFFFAOYSA-N 394.265 4.264 0 40 GIAB C[C@@H](NC(=O)CCCC(=O)Nc1ncc(-c2ccccc2)n1C)c1ccccc1 6607043 XSIVARCUPCDGOL-QGZVFWFLSA-N 390.487 4.073 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H]2CCCCC2=O)cc1 7783254 AQDBNKGAIBPUOX-NRFANRHFSA-N 390.439 4.216 0 40 GIAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1 7881998 VCNIUNDWEIFCFB-OCCSQVGLSA-N 377.271 4.224 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccnc1Sc1ccccc1 7989537 YCVSONCWWOBJLX-IBGZPJMESA-N 389.524 4.237 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NC[C@H]3CCCO3)cc12 8132184 YATWOMUWGDQYLH-OAHLLOKOSA-N 389.908 4.017 0 40 GIAB CCN(C(=O)[C@H](C)N(C)CC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1 8202950 ITHARSFUVSMDOF-IBGZPJMESA-N 387.568 4.052 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)o1 8428060 BUGHXVLCCPPNSW-LSDHHAIUSA-N 399.491 4.494 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8471848 YGOIUFFXXOIHCB-HNNXBMFYSA-N 393.270 4.155 0 40 GIAB Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc1Cc1ccccc1 8719253 WEBZRLXYOOWLOU-INIZCTEOSA-N 394.544 4.494 0 40 GIAB COc1ccc([C@H](CNC(=O)COc2cccc(C)c2C)N2CCCCC2)cc1 8916051 SXKVPHKYVYBUEY-QFIPXVFZSA-N 396.531 4.034 0 40 GIAB CCCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 8970400 SHHKHLPISAECJZ-UHFFFAOYSA-N 394.500 4.494 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(SC)c1 9664288 HUWWNSWATPYNFF-UHFFFAOYSA-N 398.557 4.342 0 40 GIAB CSc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 10252299 BLSPPYHVKHKZOG-UHFFFAOYSA-N 384.482 4.442 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nccn2Cc2ccccc2)c1C 10270850 VDEGTOKGVYQJDF-UHFFFAOYSA-N 397.500 4.028 0 40 GIAB Cn1nc(-c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)ccc1=O 10325080 BGQOWSNALVLNSK-UHFFFAOYSA-N 395.462 4.218 0 40 GIAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccc2ncsc2c1 10770207 ZZELDVWKVWNMMD-UHFFFAOYSA-N 394.496 4.309 0 40 GIAB COc1ccccc1CNC(=O)[C@@H](C)Sc1nccn1-c1cc(C)ccc1C 10879957 HHWXHZFIYNBGMT-QGZVFWFLSA-N 395.528 4.295 0 40 GIAB Cc1cc(N[C@H](C(=O)NC2CC2)c2ccc(F)cc2)ccc1Br 11154789 FAOPTURXLQIOTA-KRWDZBQOSA-N 377.257 4.328 0 40 GIAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1ccc(Cl)cc1Cl 11285003 NDZHDHMAKOQFSX-UHFFFAOYSA-N 391.254 4.296 0 40 GIAB CC(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1 12219413 TZDWBWMGYDRBRH-UHFFFAOYSA-N 383.517 4.262 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc(OC)c1OC 12547520 TXMWTNJTQJDTJU-UHFFFAOYSA-N 387.823 4.008 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)c1C 12554967 LFDFLYJCDGPGKB-UHFFFAOYSA-N 377.513 4.389 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)cn2)[C@H]1c1ccc(OC)cc1 12742525 XEOFHLZJAJTFOE-DENIHFKCSA-N 395.503 4.117 0 40 GIAB O=C(N[C@@H]1CCCC[C@@H]1C(F)(F)F)c1nn(-c2ccc(F)cc2)c2c1CCC2 12764379 QVIAIGPTBZATEO-JKSUJKDBSA-N 395.400 4.351 0 40 GIAB CCOc1ccc(CCNC(=O)CCc2c[nH]c3ccccc23)cc1OCC 12784710 QOJMCXDXVUXJQW-UHFFFAOYSA-N 380.488 4.257 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCCc3occc32)cc1 12934406 FQSXLUFAUWEFTM-HXUWFJFHSA-N 399.450 4.095 0 40 GIAB Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2 13734153 UHZVGBDOLIXZED-UHFFFAOYSA-N 380.256 4.318 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3ccco3)[C@@H]2c2cccs2)cc1 14057723 VJEPMLMUZHCVFS-GHTZIAJQSA-N 394.496 4.402 0 40 GIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)C1CC1 15525479 KPRNIUXGGQVGIJ-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)cc3C)cs2)cc1 15881010 RUEGOIRLXFUEIT-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)c2cccc3ccccc23)CC1 16047127 SIGFTHUWXUXNEJ-UHFFFAOYSA-N 393.874 4.379 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)C3CCCCC3)CC1)N2 19128541 DGLOCNGYWXJDMH-DLBZAZTESA-N 398.473 4.298 0 40 GIAB CC(C)[C@@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(F)cc1 19212173 MQRFTNUURHGNTP-LJQANCHMSA-N 390.842 4.291 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc12 20030361 IPJSOXVOEWTWIN-MRXNPFEDSA-N 391.467 4.236 0 40 GIAB O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(Cl)c1Cl 20609753 DNCQUYGEPIUUMC-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccc(Cl)cc4)cnn32)c1 20715732 LLWNLINZCOCGGN-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 22521822 JVGBTKXLYRUMTL-CYBMUJFWSA-N 387.501 4.382 0 40 GIAB COc1ccc(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)cc1 23054741 OHTKTNNXLLUBPT-UHFFFAOYSA-N 399.878 4.378 0 40 GIAB CN1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)CC1 23134220 XKYYKBSSVXOMIG-UHFFFAOYSA-N 385.511 4.287 0 40 GIAB CN(C)C(=O)[C@H]1CCCN1c1ncnc2scc(-c3ccc(Cl)cc3)c12 23198142 RMVQIIHYJONUBK-OAHLLOKOSA-N 386.908 4.069 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1nc(-c2cccs2)no1 24577278 SUTOZYNBSOXJTI-ZDUSSCGKSA-N 385.489 4.179 0 40 GIAB C[C@@H](NC(=S)Nc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1 25329127 CLGNJYBKBDTBQV-DNVCBOLYSA-N 389.952 4.088 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1 28241669 HJUJABFCTIYILR-UHFFFAOYSA-N 394.406 4.111 0 40 GIAB CC(=O)Nc1cccc(Nc2nnc(SCc3nnsc3Cl)s2)c1 28968409 SZAQBGUHGSYLAZ-UHFFFAOYSA-N 398.926 4.037 0 40 GIAB Cc1sc(NC(=O)CCNC(=O)OC(C)(C)C)nc1-c1ccc(F)cc1 29146416 WDOAZWOGNVFBNX-UHFFFAOYSA-N 379.457 4.111 0 40 GIAB C[C@@H]1CCc2[nH]c3c(C(=O)NCc4ccc(N5CCCC5)nc4)cccc3c2C1 30634107 SGYLALBUQPUHSL-MRXNPFEDSA-N 388.515 4.218 0 40 GIAB O=C(CSCc1cccs1)Nc1cccc(S(=O)(=O)C2CCCC2)c1 31983639 WGUOBKTYJUFNCW-UHFFFAOYSA-N 395.571 4.336 0 40 GIAB O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(F)c(F)c1 32610054 BCBMVMBRPNNXNL-UHFFFAOYSA-N 381.304 4.481 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)NCc1cccnc1Oc1cccc(F)c1 32679241 HGGLAQAYJBPBTL-UHFFFAOYSA-N 390.418 4.138 0 40 GIAB NC(=O)c1ccc(CN(C(=O)CCc2cccc(Cl)c2Cl)C2CC2)cc1 32924526 PTBGDZWKJJLBCL-UHFFFAOYSA-N 391.298 4.216 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)c1 32945360 QHSWADUULQMLNZ-OAHLLOKOSA-N 376.456 4.397 0 40 GIAB O=C(c1cccc(-c2ccc(O)cc2)c1)N1CCN(c2ccccc2F)CC1 33779939 HGINWAFYKUWENR-UHFFFAOYSA-N 376.431 4.161 0 40 GIAB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1cccc(Br)c1 35647510 SNFHRNXFVZYPJG-NTEUORMPSA-N 377.238 4.480 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)Cc1coc(-c2ccc(OC)cc2)n1 40067017 RJXVCADATWJDKE-UHFFFAOYSA-N 380.444 4.144 0 40 GIAB CSc1cccc(N2C[C@H](C(=O)Nc3nc4ccc(C)cc4s3)CC2=O)c1 40159392 AXKQAGIVNQOMTF-CYBMUJFWSA-N 397.525 4.318 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(OC)cc2OC)c1 40267243 KDSXMWXARZQLQU-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 44852666 JNUPAPYDKZPHKK-AZUAARDMSA-N 380.532 4.424 0 40 GIAB CCOc1ccc(CNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44912510 YLOHOZBUOHQMTB-IBGZPJMESA-N 386.923 4.267 0 40 GIAB CN(Cc1cc(Br)cs1)C(=O)c1ccc(OC(F)F)cc1 48069547 XRNQTBJHXLKHML-UHFFFAOYSA-N 376.222 4.384 0 40 GIAB O=C1N[C@@H](c2csc(-c3ccsc3)n2)Nc2ccc(Br)cc21 48355973 JJHPHIPDCOLJDT-ZDUSSCGKSA-N 392.303 4.488 0 40 GIAB CC(=O)Nc1ccc(OC(=O)[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 48825172 IERQXQBVBPSSOS-QGZVFWFLSA-N 393.226 4.050 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC[C@@H](COCc2ccccc2)C1 49031805 VUDBRIHVERDUTG-OAHLLOKOSA-N 385.938 4.019 0 40 GIAB CCC[C@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1cccc(N2CCCC2)c1 58329994 CMJXZGYONZRKSG-NRFANRHFSA-N 379.504 4.132 0 40 GIAB Cc1cc(-n2c(C)cc(-c3csc(-c4cccc(C(N)=O)c4)n3)c2C)no1 60844872 POFOWROHZYJUBP-UHFFFAOYSA-N 378.457 4.280 0 40 GIAB COc1cccc(CNC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)c1 71326351 KFLYDRICPLQOIK-UHFFFAOYSA-N 388.880 4.182 0 40 GIAB C[C@H](C(=O)N1CCCCCC1)[S@](=O)Cc1coc(-c2ccccc2Cl)n1 71846949 ZLVOOHDCAAFOGG-PTFIGZPYSA-N 394.924 4.035 0 40 GIAB Cn1c(COc2ccccc2Cl)nnc1Sc1ncnc2sccc12 71877746 UFMCSHALNCILHI-UHFFFAOYSA-N 389.893 4.203 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(Cl)c4)n3)C2)n1 72349917 LJEKCHDSZJWFLO-INIZCTEOSA-N 380.879 4.155 0 40 GIAB O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl 90504283 MYVZJWRLCQGXGS-UHFFFAOYSA-N 399.853 4.234 0 40 GIAB O=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCC[C@@H]1c1cccc(F)c1 95364887 NDZMTQRSASWBAW-HUUCEWRRSA-N 378.856 4.397 0 40 GIAB Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)c1ccc2c(c1)OCCO2 95956550 PRPYCWJTTOWLJY-UHFFFAOYSA-N 375.428 4.082 0 40 GIAB Cc1c([C@@H](C)NC(=O)N[C@H](C)Cc2ccc(O)cc2)cnn1-c1ccc(F)cc1 98029571 GHDPGVUQIOEVAO-HUUCEWRRSA-N 396.466 4.017 0 40 GIAB Cc1ccc(C[C@@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]2C)cc1 101382663 OKBJZTOBSSFWEZ-YOEHRIQHSA-N 386.289 4.434 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(C)c1 102763941 DUBQVPVRLLLWOE-DNVJHFABSA-N 398.462 4.355 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106783095 DTSIDGWKBUMERU-UYRXBGFRSA-N 399.468 4.128 0 40 GIAB CCOc1ccc(CCC(=O)NCCCN(C)c2ccccc2)cc1OCC 219281300 ADEAGYQUUUKERH-UHFFFAOYSA-N 384.520 4.059 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219332975 VWPJYUAVFXAARP-LJQANCHMSA-N 379.460 4.136 0 40 GIAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 222834513 RZQPMCONZJJXMU-KRWDZBQOSA-N 386.923 4.338 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 222886552 WGQWCPHNKMHPLA-WOJBJXKFSA-N 380.492 4.394 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 223026109 GHJZNFZSJPTLIQ-YWZLYKJASA-N 391.895 4.398 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 223075614 VWXSGIOGDZDDDU-WOJBJXKFSA-N 384.549 4.007 0 40 GIAB CC[C@H](C)Nc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(Cl)cc1 223414035 GHCBGWFDAQWIHV-LBPRGKRZSA-N 396.896 4.138 0 40 GIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccc(OC)cc1 223442261 UZPSHGPWRXWAGS-NHCUHLMSSA-N 392.528 4.084 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 223841657 QWDVEXKLZYIMJK-UHFFFAOYSA-N 381.881 4.270 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCC 224153399 ZVLLIJNTZVMXSX-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224182273 MREGKNFJCFHXBZ-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1OC 224585394 CFIVPAPXNXJMSC-PMACEKPBSA-N 378.501 4.089 0 40 GIAB CCOC(=O)c1cc(N(CC)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 224697853 JMBYZIAZSUYTTQ-UHFFFAOYSA-N 381.881 4.040 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C 225495704 BHSCBXIVZKNOKD-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB O=C(N[C@@H](c1cccnc1)C1CCOCC1)c1cccc(Oc2ccccn2)c1 225621952 GKLRTNFYRWTDPO-JOCHJYFZSA-N 389.455 4.167 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@](O)(c1ccsc1)c1cccs1 245039105 OFKYILGEHYGZAV-IBGZPJMESA-N 391.945 4.448 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1 257259942 LASQWEICIJDLCR-HXUWFJFHSA-N 398.478 4.414 0 40 GIAB Cc1nnc([C@@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)o1 257288296 PTQPPZXEGZQMCQ-QHCPKHFHSA-N 391.471 4.297 0 40 GIAB O=C(CCc1ccccc1)N1CCO[C@H](c2cccc(Cc3ccccc3)n2)C1 257328892 XHMRPWRRVGRYMV-DEOSSOPVSA-N 386.495 4.205 0 40 GIAB COC(=O)c1cc(NC(=O)c2cccc3c(Cl)cccc23)cc(C(=O)OC)c1 408623999 WGIHWWJWDWIEIR-UHFFFAOYSA-N 397.814 4.319 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1C(F)(F)F 511178673 QKPASZMGEQEGKG-UHFFFAOYSA-N 394.784 4.116 0 40 GIAB C[C@@H](CNC(=O)c1ccccc1Oc1cccc(Br)c1)CC(=O)O 540786386 JDWVYXPRJXEUJL-GFCCVEGCSA-N 392.249 4.082 0 40 GIAB Cc1ccc(NC(=O)c2cccc(OCc3ccc(S(C)(=O)=O)cc3)c2)cc1 564065341 DTVPRZQEWBFWLC-UHFFFAOYSA-N 395.480 4.230 0 40 GIAB COCc1ccc([C@H]2CCCN2C(=O)NCC2(c3cccc(OC)c3)CC2)o1 568576822 QPSPSSYUERFSKV-LJQANCHMSA-N 384.476 4.013 0 40 GIAB CCc1nc2cc(CN[C@@H](C)CC(=O)N3CCCCCC3)ccc2n1C1CC1 574654702 HDIPUAGTIHJIPU-KRWDZBQOSA-N 382.552 4.204 0 40 GIAB Cc1cccc(C)c1CN1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 1615122631 QBOSZCRYDAWBOQ-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc(C)c(C)c3)o2)c1 929502 LWQZCQKNIZWKRN-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB CC[C@@]1(C)Cc2c(sc3[nH]c(=S)n(-c4ccc(OC)cc4)c(=O)c23)CO1 2297051 IFQPBQQTIXHMHO-IBGZPJMESA-N 388.514 4.360 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(Br)cc2)on1 2465539 SPZSEHPAZRTEOQ-UHFFFAOYSA-N 387.189 4.085 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1 3043657 IDEKQKHBEUDGHX-HUUCEWRRSA-N 393.512 4.166 0 40 GIAB COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(F)F 3330345 HPOONIVCVYZLFG-MDWZMJQESA-N 379.746 4.295 0 40 GIAB Cc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 4163646 HFWAAGDKIILKHU-KRWDZBQOSA-N 382.769 4.150 0 40 GIAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1 4703846 QQNRSGRAUTVNMM-LBPRGKRZSA-N 392.908 4.451 0 40 GIAB O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=O)[C@H]2CCCO2)cc1 4783860 JKODYKJGILYCON-LZGZYFLISA-N 383.488 4.177 0 40 GIAB O=C(NC1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 5000676 FBEFRRGYIVZPMB-OAQYLSRUSA-N 384.501 4.116 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1 5882464 JCCAJRYWAQQNEY-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB Cc1cc(C)n(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1 6083793 ZDUREIBQKPPGEP-UHFFFAOYSA-N 390.698 4.045 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C1=O 6323918 NOZLBCAHILJSPW-GZTJUZNOSA-N 384.457 4.239 0 40 GIAB Brc1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1 6474940 YVVCALJZBPJJGA-UHFFFAOYSA-N 377.245 4.278 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)c1C 6622285 LJEOKXCEBGNEEL-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccccc3OC)cc2)cc1 6646520 BHKKWQLPUCOLJM-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2c[nH]c3c(CC)cccc23)C1=O 6650112 YMBOJZOCGLXHSH-YBEGLDIGSA-N 386.473 4.110 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1 6650557 NCNGFHAXJDXLRT-UHFFFAOYSA-N 389.835 4.092 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)c1 7472352 SQXKJBAGYLELDW-GOSISDBHSA-N 378.453 4.147 0 40 GIAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)cc1 7651404 ACYDNQIYYUNCPB-QFIPXVFZSA-N 387.435 4.079 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 7670064 LQIBJDGSOUTWNK-UHFFFAOYSA-N 399.443 4.421 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1C 7799227 OEDHZWOEIVDZMJ-UHFFFAOYSA-N 395.532 4.478 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc2c1O[C@H](C)[C@H]2C 8157359 FWJMRGNCPGZWRZ-CRAIPNDOSA-N 389.499 4.363 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)c1 8495954 OXQCZUJUGMCPIE-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB O=C(OCc1ccc(Br)cc1)C(O)(c1ccccc1)c1ccccc1 9180700 PZAFVTFOIGMCRP-UHFFFAOYSA-N 397.268 4.428 0 40 GIAB CC[C@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(Cl)cc1 10917782 ZJYQDORKJQICSK-HNNXBMFYSA-N 387.835 4.217 0 40 GIAB O=S(=O)(CCSc1nc2ccccc2o1)c1ccc(Br)cc1 11297082 MSYNWPOOHRVDOV-UHFFFAOYSA-N 398.303 4.156 0 40 GIAB C[C@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc2N1 12160816 RUUDAUZDDNZMRE-SUMWQHHRSA-N 398.473 4.477 0 40 GIAB Cc1cc2c(cc1NC(=O)Cc1c(C)oc3c1C(=O)CC(C)(C)C3)OCCO2 12196368 UFCVGOWUQOKQEV-UHFFFAOYSA-N 383.444 4.004 0 40 GIAB Cc1ccc(C2=NN[C@](C)([C@]3(C)NN=C(c4ccc(C)cc4)S3)S2)cc1 12447663 PRRHQQFNORLYJL-BGYRXZFFSA-N 382.558 4.432 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1 12516468 XCGBNWXWHWLQMW-UHFFFAOYSA-N 395.503 4.474 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Oc2cccc(-c3nnc4n3CCCCC4)c2)c1 12803542 RWDISGKSZAZSIM-KRWDZBQOSA-N 390.487 4.386 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCn1c(=O)n(C)c2ccccc21 12818512 YQSFIFMJTVRGSG-UHFFFAOYSA-N 385.895 4.147 0 40 GIAB O=C(CSCc1ccccc1)Nc1nc2ccccc2nc1N1CCCC1 12879852 RJZPNQSYJGIVFF-UHFFFAOYSA-N 378.501 4.102 0 40 GIAB COCCN(CCOC)C(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 12922518 RLYZNHWFRYJKDU-UHFFFAOYSA-N 396.512 4.212 0 40 GIAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2ccccc21 12986039 FSMSNUWEUKXWHF-INIZCTEOSA-N 398.768 4.111 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 12997952 HSAIZSJCCYXIRR-UHFFFAOYSA-N 380.448 4.013 0 40 GIAB O=C(CCCSc1nc(-c2cccs2)nc2ccccc12)N1CCOCC1 14014888 LGWBNYISKIEDDU-UHFFFAOYSA-N 399.541 4.089 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc2ccccc12 14428947 VMGJHPBTOBVGCK-UHFFFAOYSA-N 394.496 4.185 0 40 GIAB CCC(=O)c1ccc(OCC(=O)NCCCCOc2ccc(Cl)cc2)cc1 14672776 MUTSSXNRNCPHMW-UHFFFAOYSA-N 389.879 4.287 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N[C@@H]1CCOc2ccccc21 14780409 MINIFDNOUDNITA-QGZVFWFLSA-N 384.382 4.192 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@H](C)c3ccc(F)cc3)c12 14899852 SCKPCQDCZKFLBD-GFCCVEGCSA-N 378.407 4.167 0 40 GIAB CCCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2OC)c2cccnc12 15840951 MDOHIKRQHDFNPU-OAHLLOKOSA-N 380.444 4.438 0 40 GIAB COc1ccc(-c2cc(NCCc3ccc(OC)c(OC)c3)nc(C)n2)cc1 15859156 UBJSZWNWDTWTHC-UHFFFAOYSA-N 379.460 4.132 0 40 GIAB CC[C@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1 16694706 RQIAEPNVPJIDDN-WBMJQRKESA-N 386.293 4.488 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccc(C)cc3nc21 16994272 PAYCVXDPMLJRPJ-UHFFFAOYSA-N 394.500 4.412 0 40 GIAB CCOc1ccc(OC(C)(C)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 17369483 BSTMWDMOLPFYSE-UHFFFAOYSA-N 382.460 4.008 0 40 GIAB CCN(C[C@@H]1OCCc2ccccc21)C(=O)c1cc(CN2CCCCC2)c(C)o1 19526565 FZXMJAWGLPCUQN-QHCPKHFHSA-N 396.531 4.350 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccc(F)c1)N[C@@H](c1cccnc1OC)C2 19550793 IIDMJLDGIALUOP-DENIHFKCSA-N 394.446 4.223 0 40 GIAB Cc1nn([C@H](C)CC(=O)N[C@H](c2ccncc2)c2cccs2)c(C)c1Cl 19577558 HUJRZQUXFLGYSG-CWTRNNRKSA-N 388.924 4.467 0 40 GIAB COc1ccc2oc(C)c(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)c2c1 19581588 SXNDNJCGNOXAKP-FQEVSTJZSA-N 393.418 4.142 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2)C1 19591298 UELMASIOCTVLQT-AREMUKBSSA-N 399.538 4.320 0 40 GIAB Cc1sc(NC(=O)c2ccccc2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796593 XRVZHEUMNBRAOR-NSHDSACASA-N 379.441 4.090 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C)CCc1ccccc1 21894871 WVOKFGDXGUUHLN-UZLBHIALSA-N 386.923 4.232 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(OC)cc1 22518239 FSISBXCLCBLGTD-LSDHHAIUSA-N 386.517 4.343 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1 23078090 CURICIGOFDVFCF-LJQANCHMSA-N 399.878 4.044 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(-c2ccccc2)nc1C 26863069 HCNSRPDRIAGYKG-UHFFFAOYSA-N 380.469 4.021 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccccc2OC)N2CCCCCC2)cc1 27793753 KUNMZHQKPFZLDA-OAQYLSRUSA-N 382.504 4.051 0 40 GIAB biogenic CC(=O)c1ccccc1OCCN(Cc1ccc2c(c1)OCO2)C1CCCC1 27956820 IGIQAUTWRJGKMH-UHFFFAOYSA-N 381.472 4.442 0 40 GIAB CCCCOc1ccc(OC)cc1NC(=O)c1nc(SC)ncc1Cl 28016995 YYVHNMCFYJCKTP-UHFFFAOYSA-N 381.885 4.292 0 40 GIAB Cc1cc2oc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c(C)c2cc1C 28287380 MLMUYNXQMLRRRO-GOSISDBHSA-N 398.528 4.223 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1sc(-c3cccs3)nc1C)OCO2 32740717 NSAPXGWJNNSFDD-UHFFFAOYSA-N 386.454 4.364 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 33231785 MWYKLSSWARZITA-UHFFFAOYSA-N 384.233 4.294 0 40 GIAB COc1ccc2sc(N3C(=O)C[C@H](Cc4ccc(Cl)cc4)C3=O)nc2c1 35141910 GRUWFAGDQDLULW-LBPRGKRZSA-N 386.860 4.081 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12 35289563 CQPCUVYDLYFGBB-FQEVSTJZSA-N 389.455 4.483 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=S)Nc1ccccc1)c1cccc(F)c1 35312805 FUADNMPSOYNELF-IHWFROFDSA-N 397.519 4.338 0 40 GIAB CCc1c(C)nc2n(c1=O)CN(Cc1ccc(Cl)cc1)CN2c1ccccc1 36128092 SLADPOQVVLZITC-UHFFFAOYSA-N 394.906 4.336 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)c2cc(Cl)cc(Cl)c2)CC1 36774011 LCJVVSCDIUGYQA-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB O=C(N[C@H](CC1=CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 38528714 REAWFVHRWNQWDF-OAQYLSRUSA-N 377.440 4.479 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)c(Br)c(C)c2C)n1 38830322 YCVILERQTCBDOA-AWEZNQCLSA-N 377.282 4.484 0 40 GIAB O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1Br 40082485 UYOKGXPTBFUNHI-UHFFFAOYSA-N 391.240 4.357 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 40104435 HDKTYEJFXPMSOA-UHFFFAOYSA-N 397.406 4.214 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccccc2CN2CCC[C@H](C)C2)oc1C 40107107 QDWBITYHQPRDML-KRWDZBQOSA-N 396.531 4.272 0 40 GIAB Cc1ccccc1NC(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43990740 GXPISMTXSUCOPX-UHFFFAOYSA-N 391.471 4.415 0 40 GIAB CCOc1cc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)ccc1O 44892103 VONCUCBIENKZNR-IBGZPJMESA-N 396.472 4.104 0 40 GIAB Cc1c(NC(=O)NCc2ccoc2)cccc1C(=O)N1CCc2sccc2C1 47833483 FTZQJULGJOUILQ-UHFFFAOYSA-N 395.484 4.170 0 40 GIAB CC(=O)Nc1ccc(O)c(C(=O)OCc2nc3ccccc3c(C)c2Cl)c1 64119008 WOBDIKGMPJUGEZ-UHFFFAOYSA-N 384.819 4.218 0 40 GIAB Cc1ccc(C(=O)Nc2cccc3c2ccn3CC(C)C)c(-n2cnnn2)c1C 71287333 MJRFXNKHZPUSLM-UHFFFAOYSA-N 388.475 4.142 0 40 GIAB C[C@@H](C(=O)N(C)C1CCCCC1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 71906222 HJAOQLUMEQJXOJ-LBPRGKRZSA-N 392.348 4.088 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Br)c(F)c1 95067957 BVFIDUQTVHJXHR-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1ccc([C@@H](C)[C@H](C)NCC(=O)Nc2cccc(Br)c2)cc1 95995898 SFMWANULNSKCGM-KBPBESRZSA-N 391.309 4.178 0 40 GIAB COc1cc([C@H]2C=C(c3ccccc3Cl)Nc3ncnn32)cc(OC)c1OC 101033319 XNFNGKDJBFCDLW-MRXNPFEDSA-N 398.850 4.013 0 40 GIAB Cc1c(NC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C 101175560 PUPPCBDMRHGFTO-YMZQTHOJSA-N 393.531 4.420 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 222890114 HOQIFTHNJVREDQ-RBUKOAKNSA-N 397.935 4.303 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)c1 223948227 KKZSTUMXWXZLEH-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB CC[C@H](NS(=O)(=O)Cc1c(F)cccc1Cl)c1ccc(OC)c(C)c1 225460500 GCSJIZJFGUIZQH-KRWDZBQOSA-N 385.888 4.367 0 40 GIAB CCCOc1ccc(NC(=O)C2(OCCC)CCCC2)cc1C(=O)OCC 225849689 BNEIZINMMIGMBN-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1ccco1)c1csc(-c2ccccc2)n1 244955864 GCRUBUHLNUJHTC-FQEVSTJZSA-N 396.493 4.131 0 40 GIAB Fc1cccc(CN2CC[C@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)c1 306144167 YXYRVWGELWOWEG-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)c1 408621217 LVBFJMBUDJGOBB-UHFFFAOYSA-N 378.501 4.053 0 40 GIAB Cc1cccc2c1OCC[C@H]2NC(=O)NCc1ccccc1CC(F)(F)F 623930756 YUTGINHCIPZCTR-QGZVFWFLSA-N 378.394 4.423 0 40 GIAB Cc1ccc([C@H](N[C@H]2COC3(CCC3)C2)c2cccc(S(C)(=O)=O)c2)c(C)c1 657923430 XQJJASWMVWXJLT-DENIHFKCSA-N 399.556 4.098 0 40 GIAB O=C1CC[C@@]2(CCCN(c3ncnc4ccsc34)CC2)N1Cc1ccccc1 1565542634 SKORLVFSLPRFCP-JOCHJYFZSA-N 392.528 4.243 0 40 GIAB CN(Cc1cc(C[C@@H]2C[C@H](NC(=O)c3ccco3)C2(C)C)no1)c1ccccc1 1772594429 KXHMHJSJNOLCRX-IERDGZPVSA-N 393.487 4.291 0 40 GIAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CCC(=O)O 663091 LJCHHCWBXROKJZ-UHFFFAOYSA-N 389.473 4.303 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1C 809712 JACUUCFRFFGNGB-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1Cl 955253 XPPOMSQKBLZUER-UHFFFAOYSA-N 375.255 4.122 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 969440 QFZJKGSCJYGIAB-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)cc2)cc1 1006529 ADBGJQYNIARCTH-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1ccc(C(C)=O)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1 1594195 WJVLIHOOYQQCAE-UHFFFAOYSA-N 390.391 4.336 0 40 GIAB O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)SC(Nc2ccccc2)=N1 2404051 JZKAIINNQQYZNW-AWEZNQCLSA-N 393.390 4.144 0 40 GIAB COc1ccc(-c2nc3c4cnn(-c5ccc(C)c(Cl)c5)c4ncn3n2)cc1 2418237 XVQAEGXPDMNKBT-UHFFFAOYSA-N 390.834 4.101 0 40 GIAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1OC 2651399 MPGQDFHDCMPSFE-UHFFFAOYSA-N 395.484 4.137 0 40 GIAB O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(Cl)cn1 3149237 GSFMGWHXLVLPOB-UHFFFAOYSA-N 387.620 4.451 0 40 GIAB CN(C)c1nc(NCc2ccccc2)nc(Nc2cccc(C(F)(F)F)c2)n1 3184446 LPIDMYZTSYXDND-UHFFFAOYSA-N 388.397 4.312 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 3220986 SDKQSWHIBVFWMN-LBPRGKRZSA-N 394.496 4.386 0 40 GIAB O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(F)cc1 3254842 RZLKHKCCSKEDPX-QZTJIDSGSA-N 388.418 4.219 0 40 GIAB C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3269621 FBXZKLVRBWYGLT-SECBINFHSA-N 387.741 4.248 0 40 GIAB O=C(CSc1nnc(NC2CCCCC2)s1)NCCCc1ccccc1 3274705 ZRSLQVHVHRGDBN-UHFFFAOYSA-N 390.578 4.124 0 40 GIAB COc1nnc(-c2ccc(N3CCCCC3)c(NC(C)=O)c2)c2ccccc12 3644959 LQULJHQENOUPKY-UHFFFAOYSA-N 376.460 4.254 0 40 GIAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccc(F)c1 4036339 PSCVZIOEKGMGRZ-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB CCN(CC)C(=O)Oc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1 4340243 SMBLPCMLFVLZOG-UHFFFAOYSA-N 397.427 4.318 0 40 GIAB biogenic C[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1cccc(Cl)c1 4516675 CJIVDBVUJMVGPF-NSHDSACASA-N 385.803 4.088 0 40 GIAB CC(=O)Nc1cccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)c1 4610691 SXFGKBQBSFFHQV-UHFFFAOYSA-N 395.480 4.198 0 40 GIAB COc1ccc(C(=O)COC(=O)c2csc(Nc3ccc(C)cc3)n2)cc1 4676651 MYTSGAOVARPLEM-UHFFFAOYSA-N 382.441 4.243 0 40 GIAB CC1(C)N=C(c2ccc(Br)cc2)C(=S)N1C(=O)c1ccccc1 4891741 PAFMAIWJTNTAPA-UHFFFAOYSA-N 387.302 4.458 0 40 GIAB Cc1cc2nc([C@@H]3CCCN(C(=S)NCc4ccccc4)C3)[nH]c2cc1C 4967246 PQUIJMQFUVOZAY-GOSISDBHSA-N 378.545 4.434 0 40 GIAB Cc1cc(NC(=O)c2ccco2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1 5000932 ZPBHMVBFJUBKGA-UHFFFAOYSA-N 376.334 4.069 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2ccccc2Cl)c1=O 5269953 DCORXZFAPLCJHJ-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCCCCC1 5346304 ZVKPNAFRAQVVOE-UHFFFAOYSA-N 377.440 4.241 0 40 GIAB biogenic COc1cccc(/C=C(/C(=O)OCC(=O)N2CCCC[C@H]2C)c2ccccc2)c1 6586137 BVZCYHMDTODSKW-IPEVAPCJSA-N 393.483 4.180 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(F)cc21 6738910 AOAYSMIHHZJQNY-UHFFFAOYSA-N 391.439 4.221 0 40 GIAB COc1cc(OC)c([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OC 7112606 UOCFFFFKILIOPZ-OAQYLSRUSA-N 394.427 4.072 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCC[C@H]2c2cccs2)cc1 7362900 VWUCPHHDKKZFNQ-SFHVURJKSA-N 380.517 4.326 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 7608733 LKSOLAHQRYOTGR-INIZCTEOSA-N 391.298 4.162 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccc(F)c(Cl)c1 7785006 GBCPCRKZKRZYBL-UHFFFAOYSA-N 384.860 4.330 0 40 GIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)c2ccc(F)cc2)CC1 7804490 WLYJJDSYZLLSNN-UHFFFAOYSA-N 398.522 4.011 0 40 GIAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCCc2ccccc21 8261895 XTPLYGHUNYEKLD-SFHVURJKSA-N 391.540 4.455 0 40 GIAB COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)c1 8294534 MJGOABSPBMLUCP-UHFFFAOYSA-N 388.467 4.002 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 8434331 PQMHWSYWCBQJHX-QZTJIDSGSA-N 376.456 4.235 0 40 GIAB COc1cc(OC)c(NCC(=O)N2CCC[C@H]2c2cccs2)cc1Cl 8939195 WUKUMLPMPRMQFR-AWEZNQCLSA-N 380.897 4.194 0 40 GIAB CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 8959430 ZIFOEYIOZQWVEX-UHFFFAOYSA-N 396.487 4.498 0 40 GIAB O=C(c1ccco1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@]12C(=O)Nc1ccccc12 8995730 ZMHFMDZVYSRDNU-UWJYYQICSA-N 392.798 4.014 0 40 GIAB COc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 9062633 OODXPGWGXFXJJQ-INIZCTEOSA-N 386.923 4.438 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)ccc1C 9646304 XDKFSTPNTROZJN-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB Cc1cc(NC(=O)CCSc2nc(C(F)(F)F)nc3ccccc23)no1 10498117 RLYYKWHFXCRLGE-UHFFFAOYSA-N 382.367 4.066 0 40 GIAB O=C1S[C@H](Nc2ccccc2Br)C(=O)N1c1ccc(F)cc1 12136918 MTLWFMPLJQADBE-ZDUSSCGKSA-N 381.226 4.226 0 40 GIAB COc1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1OC 12324341 QIKBDCXBSWROAP-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2nc3c(cc12)CN(Cc1ccccc1)C(=O)O3 12755058 LMKZSDKJCGIFTG-UHFFFAOYSA-N 388.402 4.383 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)CNC(=O)c3ccccc3F)cc2)cc1 12756603 LDOLSXAYZWTMQI-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3cc(C)n(C[C@H]4CCCO4)c3C)cs2)cn1 12763926 TXQHXIDQNXZHGT-QGZVFWFLSA-N 396.516 4.363 0 40 GIAB COc1ccc(CN(C)[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1 12946296 UUDFVAATMRGEIR-ZDUSSCGKSA-N 395.484 4.446 0 40 GIAB CCc1ccccc1Nc1nc(N)nc(CN(C)Cc2ccc(Cl)cc2)n1 13061838 RLMQTTLIGNLBBG-UHFFFAOYSA-N 382.899 4.045 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C 13677904 UPFHWRSNWNNOSZ-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB O=C(c1cccc2ncccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 14320647 FLYMNDAUPJTMSK-UHFFFAOYSA-N 399.416 4.212 0 40 GIAB CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2c(C)cccc2C)n1 15019482 UBVVBLOAOVTHHN-UHFFFAOYSA-N 382.489 4.218 0 40 GIAB Cc1cc(=O)oc2cc(NC(=O)Cc3csc(-c4ccsc4)n3)ccc12 15726388 JRHFJRWGHUPNBZ-UHFFFAOYSA-N 382.466 4.468 0 40 GIAB CC(C)[C@H](NCC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCCCO2 16695682 MMXWKIPQTVDXLF-QHCPKHFHSA-N 386.536 4.141 0 40 GIAB CN(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1Br 16737143 UXAGEQOTHSBVJD-UHFFFAOYSA-N 398.366 4.286 0 40 GIAB O=C(c1cccnc1)N1[C@H]2CC[C@@H]1Cc1nc(C3CC3)nc(Nc3ccccc3)c12 19373012 WTEGBZTYPVVUJT-QUCCMNQESA-N 397.482 4.395 0 40 GIAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(CC2CC2)C1 19448925 HHRFKOILSLMIFS-VWLOTQADSA-N 391.559 4.308 0 40 GIAB O=C(c1ccccc1)N1CCC[C@H]1c1cc(CCOc2ccc(F)cc2)[nH]n1 19703659 UAZTXUASZFQPIR-NRFANRHFSA-N 379.435 4.148 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)cc(C)c1Cl 20050254 XRJRERRBKUVOIE-MRXNPFEDSA-N 383.879 4.226 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc(C)cc(C)c4)c3)nn12 20609602 IQTBSARMOUZWKA-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB COc1ccc2cc(CNc3ccccc3C(=O)NC3CC3)c(Cl)nc2c1 22474466 YBEBKKNMAGWPER-UHFFFAOYSA-N 381.863 4.401 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSCc2ccccc2Br)c1 22668724 IDQMNYZNYLSOIR-UHFFFAOYSA-N 393.306 4.279 0 40 GIAB CCOc1ccc(-c2noc(CS(=O)(=O)c3cc(C)c(C)cc3C)n2)cc1 23125827 GTIAHNBNMHJKNP-UHFFFAOYSA-N 386.473 4.034 0 40 GIAB Cc1nc2cc(C(=O)OCc3nnsc3Cl)ccc2n1-c1ccccc1 23272082 HFPGQEASWTZREH-UHFFFAOYSA-N 384.848 4.196 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 23776166 MVXXZDHXYCVBNS-FQEVSTJZSA-N 399.853 4.081 0 40 GIAB COC(=O)C1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 24989571 ZFLBNXUJZLCEQP-UHFFFAOYSA-N 384.423 4.214 0 40 GIAB CC[C@@H](NC(=O)c1cccc(C[S@@](C)=O)c1)c1ccccc1OC(F)F 27355755 AUJLJVYEHNBNPX-DXPJPUQTSA-N 381.444 4.048 0 40 GIAB Cc1cc(OCC(=O)NC[C@@H](c2cccs2)N2CCCC2)ccc1Cl 27582178 TYKWAYOKCLNDDI-KRWDZBQOSA-N 378.925 4.042 0 40 GIAB Cc1nn(C)c(C)c1C(=O)Nc1ccc(Br)cc1C(F)(F)F 27982700 DHFBTBUNKTUHRZ-UHFFFAOYSA-N 376.176 4.071 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1cc(-c2ccccc2)n[nH]1 28245794 RMQNPPXGJFXMSC-UHFFFAOYSA-N 385.471 4.451 0 40 GIAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cccnc1Oc1ccccc1 32666174 BQDSWOPCQLZDCW-UHFFFAOYSA-N 389.363 4.043 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COc1cccc2c1CCC[C@@H]2O 32691385 PXRQOIGQWDRNRS-KRWDZBQOSA-N 390.277 4.145 0 40 GIAB O=c1cc(CSc2ncccc2C(F)(F)F)nc2sc3c(n12)CCCC3 32778767 ZGDUBLGCPAUUQL-UHFFFAOYSA-N 397.447 4.341 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(F)cc1Cl 32817308 PNJNCORCIUKVNA-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2coc(-c3ccccc3)n2)c(OC)c1 32836802 MTKYSQUCIGGMOF-HXUWFJFHSA-N 392.455 4.265 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)cc1 32899533 OPLLFIHTYCAICW-UHFFFAOYSA-N 381.453 4.005 0 40 GIAB COc1cc(Cl)c(NCC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1OC 32907842 QBEGVEUCUVXKAO-LBPRGKRZSA-N 388.851 4.393 0 40 GIAB Cc1cc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)n(C)n1 36618585 ZLZMQJCPXDCAQB-UHFFFAOYSA-N 381.789 4.470 0 40 GIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccccc1COc1ccccc1 36747733 YSPMSOUGAVTWCP-UZUQRXQVSA-N 389.451 4.110 0 40 GIAB CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(Cc3ccccc3)c12 39556614 IXOJCMNMSWMFEX-MOSHPQCFSA-N 389.524 4.330 0 40 GIAB Cc1ccc(SCCC(=O)NCc2ccccc2Cn2ccnc2)cc1C 40023580 USZNMQJLPZBIEZ-UHFFFAOYSA-N 379.529 4.347 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cnc(-c2ccccc2)s1 40129861 PBPIUEADWXTULB-UHFFFAOYSA-N 394.424 4.059 0 40 GIAB COCc1cccc(NC(=O)Cc2c(C)nn(-c3ccc(F)cc3F)c2C)c1 40133062 FAATYYKNKKNYBG-UHFFFAOYSA-N 385.414 4.095 0 40 GIAB COc1ccc(-c2csc(NC(=O)COC3CCCCC3)n2)c(OC)c1 40140535 HOECFDFHWRMCIH-UHFFFAOYSA-N 376.478 4.115 0 40 GIAB Cc1ccc(C(=O)Nc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1F 41076529 MWDQEMTYMTUVPU-UHFFFAOYSA-N 387.827 4.206 0 40 GIAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2cccc(F)c2)C1 44803713 AYHWNIAUNLCFBV-OAHLLOKOSA-N 394.450 4.023 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1cc(F)ccc1F 44836523 UDNMBJMDSGRFJP-UHFFFAOYSA-N 395.159 4.134 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)N(Cc3ccccn3)C3CC3)cc2F)C[C@@H](C)O1 48235243 ZSFCJMUGYOODAZ-HZPDHXFCSA-N 398.482 4.031 0 40 GIAB Cc1ccc(-c2ccc3nn(Cc4ccc(F)cc4Cl)c(=O)n3n2)cc1C 49399438 JRZYHWXEBIRZLJ-UHFFFAOYSA-N 382.826 4.016 0 40 GIAB CCCCCNC(=O)C1CCN(Cc2csc(-c3cccs3)n2)CC1 51800457 UFQQGDPTMUZBJW-UHFFFAOYSA-N 377.579 4.390 0 40 GIAB O=C(Nc1ccc(-n2cncn2)c(F)c1)c1csc(-c2cccc(Cl)c2)n1 56085234 GCVFAIVXNQBOOM-UHFFFAOYSA-N 399.838 4.436 0 40 GIAB CCC(=O)NC(=S)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 57316190 ZAVHUDZENUCRIV-UHFFFAOYSA-N 397.953 4.306 0 40 GIAB O=C(Nc1nc[nH]n1)c1sc(-c2ccccc2)cc1OCc1ccccc1 58109727 KAIGDGLJTAVSRT-UHFFFAOYSA-N 376.441 4.365 0 40 GIAB Cc1ccc(N(C)C(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 58250167 CRDZBFOSEMQUMD-RTBURBONSA-N 394.515 4.440 0 40 GIAB O=C(CCSc1ccc(F)cc1)NC1CCN(Cc2ccccc2F)CC1 58406080 SVHFPPVAKCKODW-UHFFFAOYSA-N 390.499 4.228 0 40 GIAB O=C(NCc1ccccc1N1CCCC1)c1occc1COc1ccccc1 60408886 JDDHDBTZOXBNCZ-UHFFFAOYSA-N 376.456 4.389 0 40 GIAB O=C(CSc1ccc(NCc2ccccc2)nn1)Nc1ccc2c(c1)CCC2 64944778 WVBNUMHCQHUGNL-UHFFFAOYSA-N 390.512 4.308 0 40 GIAB C[S@](=O)c1ccc(C(=O)Nc2ccccc2CN2CCc3ccccc32)cc1 65533261 OPIOWSSMNSVXPB-MUUNZHRXSA-N 390.508 4.239 0 40 GIAB COc1ccc2nc(NC(=O)N3C[C@H](c4ccccc4)O[C@H](C)C3)sc2c1 84714088 CNORKVWJTNSCIO-CXAGYDPISA-N 383.473 4.299 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2cccs2)s1)c1ccc(Br)o1 90613621 VCZQAONVLNXXGA-AWEZNQCLSA-N 398.303 4.177 0 40 GIAB O=C(NCc1ccccc1)c1cc2c(s1)CCN2C(=O)c1ccc(F)cc1 96087940 LXDRCUNQKRGTHG-UHFFFAOYSA-N 380.444 4.020 0 40 GIAB O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3nn(-c4ccccc4)nc23)N1 96116863 XYNNWUUWDKPMFK-AWEZNQCLSA-N 390.830 4.254 0 40 GIAB Cc1nc(N2CCCC2)nc(C)c1NC(=O)COc1ccc(Cl)cc1Cl 96120722 MZPRIBCIYOGXOY-UHFFFAOYSA-N 395.290 4.018 0 40 GIAB O=C(c1ccccc1)N(C(=O)c1ccccc1)c1cc(Br)ccn1 98175389 ULQYXEKKNIYQBR-UHFFFAOYSA-N 381.229 4.331 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2 100166413 HJHVGMWOTCAPKS-RTBURBONSA-N 394.446 4.061 0 40 GIAB COC(=O)/C(=C\Nc1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1 100274198 UKLHKFUNMVMPPL-LTGZKZEYSA-N 388.423 4.335 0 40 GIAB Cc1cc(C)c(N2C(=O)C[C@H](Nc3ccccc3Br)C2=O)c(C)c1 101275646 PNCUVKMYDPSMMS-INIZCTEOSA-N 387.277 4.118 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc2C)c1 102208358 IZCRGWVTRRVKRB-OTRWWLKZSA-N 382.485 4.197 0 40 GIAB O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1 206945834 RSOHLJRCYXVYJT-UHFFFAOYSA-N 392.459 4.129 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccccc2)CC1 222790360 ZYVQPTABMWAVJS-QHCPKHFHSA-N 378.516 4.072 0 40 GIAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(C)=O 223192239 BJDXOBGAXJQOOZ-JOCHJYFZSA-N 384.495 4.092 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 223607246 RIUAOGVJRJITDR-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224217441 ODXSDOWRRSMHDC-HSZRJFAPSA-N 394.559 4.434 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 224320960 PNLNQSZMQIGKQS-HZPDHXFCSA-N 383.488 4.227 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1ccc(CN2CCCC2)cc1 224515801 CRUQYLKMMDJZBY-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224632530 KVWBCHUHCLRVRZ-IBGZPJMESA-N 398.572 4.172 0 40 GIAB COc1ccc(CNC(=O)CSCc2ccc(Cl)cc2F)cc1OC 225160896 UTRYVLAEHZUAET-UHFFFAOYSA-N 383.872 4.046 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSCc3cccc(C)c3)s2)cc1 225698268 IFRQDXZCGGXJEY-UHFFFAOYSA-N 385.514 4.394 0 40 GIAB Cc1ccc(C2(C(=O)Nc3ccc(OC4CSC4)cc3)CCOCC2)cc1 225932963 OOYDNZMYBFWSOS-UHFFFAOYSA-N 383.513 4.176 0 40 GIAB COc1cc(Cl)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978831 KWWAFPAAGAMWEM-UHFFFAOYSA-N 394.903 4.076 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@@H](c4noc(-c5ccsc5)n4)C3)oc12 238906784 RXAQWYMTMMWVPH-CYBMUJFWSA-N 395.440 4.183 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1 253612059 CWTYRVDJNWXVCS-FPGHNAPASA-N 381.516 4.024 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3cccc(C(=O)O)c3)c2)CC1 257219598 DHJHQCQUKOXVJZ-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(Cc3cnn(C)c3C)CC2)n1 257240038 HRTRWBQHVKRTDI-UHFFFAOYSA-N 394.498 4.089 0 40 GIAB Fc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4cccc(F)c4)C2)OC3)cc1 306140135 ULIQQHOIJMWBPG-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB Fc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5cccnc5)C4)nn3c2)c1 306140816 VEOZHIPCRSTAJE-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB COc1ccc(CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 408576394 UHBPURRYQKGAJS-UHFFFAOYSA-N 398.528 4.193 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 408627093 JYWVKWODIUZCJE-UHFFFAOYSA-N 379.869 4.044 0 40 GIAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCCCC1 408736561 CPKYJXSKRZRLJA-SFHVURJKSA-N 378.516 4.162 0 40 GIAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1cccc(Cl)c1 409386429 TWRBBCBVTZOBML-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409409230 GHTYFCXJIKPKHZ-UHFFFAOYSA-N 394.924 4.288 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 524731300 RZGJENDNOSHPQS-QQURRQIPSA-N 384.951 4.304 0 40 GIAB biogenic CC(C)c1noc(CCc2nc(C3(c4ccc(F)cc4F)CCCC3)no2)n1 554838199 FCACRHTWLNTQLX-UHFFFAOYSA-N 388.418 4.500 0 40 GIAB Cc1cc(C)cc(C(=O)N2C[C@@H]3[C@@H](CCC[C@H]3N(C)Cc3cccnc3)C2)c1 585107846 RZRPNXJECOPAAP-MDNUFGMLSA-N 377.532 4.071 0 40 GIAB Cc1c[nH]c(-c2cc([C@@H]3CCCN(Cc4ccc5cc[nH]c5c4)C3)nc(C)n2)n1 585182527 BJYBIUGCPJGNDP-LJQANCHMSA-N 386.503 4.344 0 40 GIAB CC(C)(C)c1ccc2cc(C(=O)N3CCC(c4nncn4C4CC4)CC3)[nH]c2c1 600252684 KUXXYHHAAYCZKR-UHFFFAOYSA-N 391.519 4.412 0 40 GIAB O=C(NCC1(CF)CCOCC1)N1CCC(CCc2ccc(F)cc2F)CC1 654581784 IPLACCKHSBNGEB-UHFFFAOYSA-N 398.469 4.085 0 40 GIAB CC(F)(F)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 704766354 MXRGDWBECPQWBJ-KRWDZBQOSA-N 375.371 4.024 0 40 GIAB Cc1ncc(CN2CCC[C@@]3(CCC(=O)N3Cc3ccc(F)cc3)CC2)s1 1565542932 JXRJLFYVANQMCG-OAQYLSRUSA-N 387.524 4.138 0 40 GIAB CCN1Cc2ccccc2CC2(CCN(C(=O)c3ccc(C)cc3C)CC2)C1=O 1565553085 JYBNRMIFZQMIOB-UHFFFAOYSA-N 390.527 4.131 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2n[nH]c3ccccc23)CN1c1ccc(F)cc1 2037977957 ACBDKZXCTYFMIY-HSZRJFAPSA-N 392.478 4.366 0 40 GIAB COc1ccc2nc3c(cc2c1)[C@H](O)n1nc(-c2ccc(Cl)cc2)nc1S3 688108 KRXPWQRNGAZLAV-SFHVURJKSA-N 396.859 4.159 0 40 GIAB CCOC(=O)C1=C(N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccc(C)cc1 692218 FDIIFPKGRTVROY-IBGZPJMESA-N 375.424 4.112 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1F 1406847 VWGVRLBTJZBTRJ-LIKPIUCQSA-N 387.385 4.361 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)NCCc2nc3ccccc3[nH]2)cc1 1773508 BODBDFKVQXSUNV-UHFFFAOYSA-N 379.504 4.378 0 40 GIAB CCCOC(=O)c1ccc(N2COc3ccc4c(CC)cc(=O)oc4c3C2)cc1 2114174 LRSHXFZTUINQOS-UHFFFAOYSA-N 393.439 4.279 0 40 GIAB biogenic CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc(OC)cc3)ccc12 2376976 LKKHKZZXDHBNAL-CQSZACIVSA-N 381.428 4.160 0 40 GIAB Cc1cccc(N2C(=O)S[C@H](Nc3cccc(Br)c3)C2=O)c1 2410709 XCYSQSIIETUJGO-AWEZNQCLSA-N 377.263 4.396 0 40 GIAB O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1ccccc1-c1ccccc1 2639967 BDWJAXNEKQDYSR-UHFFFAOYSA-N 389.846 4.299 0 40 GIAB CCc1c(C)sc2ncn3nc(-c4ccc(Cn5cc(Cl)cn5)o4)nc3c12 2789944 FOEHYGPWORMRMC-UHFFFAOYSA-N 398.879 4.368 0 40 GIAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3260918 CJHGYDFXCGKOTB-UHFFFAOYSA-N 397.258 4.363 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C 3296126 SMXHSAHIAZTKNC-LLVKDONJSA-N 399.274 4.054 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3548335 NXZBVUVYCWMAKE-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088130 QCRSQPMJMJIPCU-JOCHJYFZSA-N 391.540 4.019 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 4543967 LVLMCATVPINDPD-UHFFFAOYSA-N 398.217 4.277 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2nccs2)cc1 4599665 MTVAIGGTSGBUCU-UHFFFAOYSA-N 387.848 4.066 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1C 4610669 PHHSECPEHWEUOT-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB Cc1cc(NC(=O)[C@H](NC(=O)C2CCCCC2)C(C)C)ccc1Br 4872433 XNQBRAHVPJDCHG-QGZVFWFLSA-N 395.341 4.417 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1cccs1 4979519 XCHMIUJHOOZZTM-HLLBOEOZSA-N 380.506 4.258 0 40 GIAB O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N1CCCc2ccccc21 5399816 RIDFROUUMBDBNP-UHFFFAOYSA-N 395.462 4.043 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccco3)o2)c2ccccc2S1 5813877 UEULGZYDDZTEKI-GFCCVEGCSA-N 387.486 4.339 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)n1nc(-c2ccccc2)ccc1=O 6767271 SMXRTUUZGZQLPR-LJQANCHMSA-N 381.863 4.462 0 40 GIAB COc1cc(OC)c(OC)cc1CNc1nc(C)nc2sc3c(c12)CCC3 7120899 VYYBWVKATDAAMJ-UHFFFAOYSA-N 385.489 4.126 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3cc(F)ccc3F)c(C)c2c1 7205403 YRPVYPQGLLQUDL-UHFFFAOYSA-N 389.354 4.214 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(F)ccc1F 7615947 TZWZKBVNTNNNDU-UHFFFAOYSA-N 397.424 4.157 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 7978306 MZAGDOJUMVUEAB-LJQANCHMSA-N 376.456 4.267 0 40 GIAB Cc1nc(-c2cccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2)cs1 8327133 NBCBDKMBTNYCLR-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB Cc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12 8375393 DBPLCAXBFVQCSQ-JXMROGBWSA-N 395.875 4.467 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c(C)c1 8715833 FMUVGSCBBXEBOI-UHFFFAOYSA-N 380.469 4.156 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccco1 9593459 DUXZRCFBRKCUMS-UHFFFAOYSA-N 378.404 4.128 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)Cc1c(F)c(F)c(F)c(F)c1F 10237640 TWSCOMLLRUDYRE-UHFFFAOYSA-N 384.348 4.472 0 40 GIAB CCn1c(NC(=O)CSCc2cc(C(C)=O)ccc2OC)nc2ccccc21 10652263 SODQRLAHHROOKE-UHFFFAOYSA-N 397.500 4.139 0 40 GIAB O=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)Nc1ccccc1F 10844677 CIBGREQQJHELIV-UHFFFAOYSA-N 381.373 4.495 0 40 GIAB O=C(NCCc1ccccn1)c1cccnc1Nc1cccc(C(F)(F)F)c1 12148000 RENACBXHSMEZAE-UHFFFAOYSA-N 386.377 4.212 0 40 GIAB Cc1nc(-c2ccccc2)c(CC(=O)N2CCCC[C@H]2CN2CCCC2)s1 12238194 ZEBMPSTXPBBQFN-IBGZPJMESA-N 383.561 4.138 0 40 GIAB c1coc(CNc2nc3sc4c(c3c3nc(-c5ccco5)nn23)CCC4)c1 12321866 BLJSZDSFVDQPJN-UHFFFAOYSA-N 377.429 4.293 0 40 GIAB CC(C)(C)c1nc(CSc2cc(C(=O)NC3CC3)c3ccccc3n2)no1 12983482 OPEDLECSTIVKML-UHFFFAOYSA-N 382.489 4.100 0 40 GIAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)cc1 13714624 NNZPWNVPBUDHKJ-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1 13838102 KMWVZGNELQVWFN-QGOAFFKASA-N 396.468 4.069 0 40 GIAB Cc1sc2nc(-c3cccnc3)nc(N[C@H](C(N)=O)c3ccccc3)c2c1C 13986588 WTKYPKOJYSDORI-KRWDZBQOSA-N 389.484 4.009 0 40 GIAB COc1ccccc1[C@H](C)NCC(=O)Nc1ccc(C)c(Br)c1 14125599 DJONXJGUIDLXBR-ZDUSSCGKSA-N 377.282 4.055 0 40 GIAB CC(C)Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc1 14244953 OFAHQYFLRKTXGO-QGZVFWFLSA-N 392.499 4.025 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)N[C@H]1CCSc2ccc(F)cc21 15200153 AZWZRACJDHPXOJ-AWEZNQCLSA-N 389.477 4.223 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 15300611 VJNBMNAUFAKJSW-SFHVURJKSA-N 395.459 4.100 0 40 GIAB COc1ccccc1CNC(=O)C1=Cc2cc(Br)ccc2OC=C1 15838647 NZAJIWOSUVIEDO-UHFFFAOYSA-N 386.245 4.064 0 40 GIAB O=C(Cc1cccc(Cl)c1)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1 19293358 KQPYHLHOZMFWND-IBGZPJMESA-N 380.879 4.421 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)C1 19579731 YNUKWVNNCMYFRG-QHCPKHFHSA-N 396.556 4.065 0 40 GIAB O=c1[nH]c(=S)n(-c2ccccc2Cl)c2c1CN(C1CCCCC1)CN2 19874407 MUFVQPYCJZSPPG-UHFFFAOYSA-N 376.913 4.066 0 40 GIAB O=C(COc1ccccc1)Nc1ccccc1-c1nc(Cc2ccccc2)no1 22460310 GCOJTCKZMDHEKV-UHFFFAOYSA-N 385.423 4.345 0 40 GIAB COc1cccc(-c2nc(Cn3cccc(C(F)(F)F)c3=O)cs2)c1OC 23107681 NGBGFQILPBGQSA-UHFFFAOYSA-N 396.390 4.056 0 40 GIAB NC(=O)Cc1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 24484711 QMWCRQZRDLETQO-UHFFFAOYSA-N 394.858 4.199 0 40 GIAB CCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCC)C1c1ccco1 24716657 KEZKCNMRCUKZGT-UHFFFAOYSA-N 375.465 4.201 0 40 GIAB biogenic Cc1sc2ncnc(SCC(=O)Nc3nnc(C(C)C)s3)c2c1C 26569967 VPTJJIQAGSHJGR-UHFFFAOYSA-N 379.536 4.014 0 40 GIAB COc1ccc(C(=O)CCC(=O)Nc2ccc(Br)cc2)cc1OC 28091147 FVJHNMDNAVLMKM-UHFFFAOYSA-N 392.249 4.068 0 40 GIAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1c[nH]c(=S)n1-c1ccc(F)cc1 31588336 AGDFRNQCJRXYOO-UHFFFAOYSA-N 379.420 4.316 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OC3CCCC3)cc1)CC(O)=N2 32074434 CZSBQRJVYJHUEK-GOSISDBHSA-N 389.459 4.416 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(C)C[C@H]1COc2ccccc2O1 32740728 SCWDFZYDOXHOPG-INIZCTEOSA-N 398.459 4.170 0 40 GIAB O=C(CSc1nc2ccccc2n1C(F)F)c1ccc2c(c1)OCCO2 32789127 FYMOLCOUEFCNCA-UHFFFAOYSA-N 376.384 4.178 0 40 GIAB O=C1CCC[C@@H]2Nc3nc(-c4cccc(Cl)c4)nn3[C@@H](c3cccc(O)c3)[C@H]12 34868644 UXADPLBNDJYPQG-WDSOQIARSA-N 394.862 4.057 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)NCCCCCCNC(=O)N1[C@@H](C)CCC[C@H]1C 35196457 HZMQHKCUGXITEE-FGYAAKKASA-N 394.604 4.492 0 40 GIAB COc1ccc(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 40063418 JJHOMPXMRJNRAM-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccccc2)C1 40074157 SIHKXCQVWXGAOR-INIZCTEOSA-N 396.450 4.222 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cnc(-c2ccccc2)s1 40131254 VIJXBWAWDNNDSA-OAHLLOKOSA-N 389.484 4.224 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1C 44911645 YJUZXEOCOPHGDG-GOSISDBHSA-N 398.478 4.162 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCCO2 55742063 ZUNSLSOIYSSTGM-UHFFFAOYSA-N 394.471 4.116 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4cccc(Cl)c4)nc3c2)C1 57326994 UYOOSDVDOJNPJS-ZDUSSCGKSA-N 384.819 4.064 0 40 GIAB Cc1ccc(NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1F 57704291 VGMPQFWWLSOHSH-IBGZPJMESA-N 384.451 4.071 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNC(c1ccccc1)c1ccccc1 58020270 KWQLNBJWZSQZKT-SFHVURJKSA-N 399.494 4.130 0 40 GIAB COc1ccc2oc(C)c(C(=O)NC[C@@H]3CCCN(Cc4ccccc4)C3)c2c1 58114991 SKEINOBWAHOWGW-IBGZPJMESA-N 392.499 4.392 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)Cn3ccc(=O)c4ccccc43)ccc2o1 58405449 CKVRXSCRUIRTOP-UHFFFAOYSA-N 375.428 4.079 0 40 GIAB O=C(NCCc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 70532985 TZBJNOJAPQAIBZ-UHFFFAOYSA-N 387.435 4.466 0 40 GIAB CCCn1cc(NC(=O)Nc2ccc(CC(=O)N(C)c3ccccc3)cc2)cn1 72306978 NWQTWEZGEQSGKL-UHFFFAOYSA-N 391.475 4.143 0 40 GIAB O=C(c1cnc2ccc(Cl)cc2c1N1CCSCC1)N1CCCCC1 72328386 NKIPHZSPTWRZLV-UHFFFAOYSA-N 375.925 4.068 0 40 GIAB CCn1cc(CN2CCC[C@H]2c2cccc(Nc3cccc(C)n3)n2)c(C)n1 72375412 BTUMVXXSVRFGDH-FQEVSTJZSA-N 376.508 4.391 0 40 GIAB CCC[C@H]1CCc2nc(NC(=O)c3cccc(C[S@](C)=O)c3)sc2C1 84740810 YNRISUSPIVHBCO-ZJWNCGCPSA-N 376.547 4.179 0 40 GIAB CC(C)(C)[C@@H]1CCN(C(=O)Nc2nc(-c3cccc(F)c3)cs2)C[C@H]1O 95467250 ZEFGZEJZNCGFHG-GDBMZVCRSA-N 377.485 4.210 0 40 GIAB COC(=O)C[C@@H](c1ccc(F)c(Cl)c1)c1c(O)n[nH]c1Cc1ccccc1 96118405 HUBYDEMAYSUEGE-AWEZNQCLSA-N 388.826 4.194 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102115319 DREQQLFURIUWEP-RVEPMOMFSA-N 383.923 4.125 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1O 102579327 XJBQSKMAQBQZIW-QVKFZJNVSA-N 388.427 4.058 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102593136 KSUYVLNTVZMCSG-KODHJQJWSA-N 395.842 4.095 0 40 GIAB Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cnn1C 118916046 FDNKFHFLLFZZSM-FBVYJEDASA-N 398.591 4.486 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)c1 216031894 DFBFHTRWDWRDPK-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB COC(=O)c1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1Cl 218920096 ITWOQGXFFXGMLZ-UHFFFAOYSA-N 382.243 4.414 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c1 222841759 CSBGCFBGNLZXEW-NHCUHLMSSA-N 392.528 4.262 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(COc2ccc(C(C)(C)C)cc2)c1 224188031 ZUWYXIQTYKYFLH-MRXNPFEDSA-N 385.504 4.336 0 40 GIAB C[C@H](CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1 225139598 PFKJLEUWGLPQEG-VKZJTJHYSA-N 390.508 4.439 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1 225357695 GOJLBOGRZUCRSA-SFTDATJTSA-N 392.528 4.384 0 40 GIAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 225398436 MRPYJVDSEQHVKS-SFHVURJKSA-N 379.456 4.414 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c1 225679099 NSUHNLCJNNYFSZ-QGZVFWFLSA-N 384.501 4.370 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)C3CC3)cc2N1 248199299 UANALBWSDMPHNO-NUEKZKHPSA-N 384.446 4.290 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306137502 QXWWNPPJDBPOTN-OAQYLSRUSA-N 399.498 4.180 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1NC(=O)c1ccccc1 408617929 FDTPVYTVDVDJFN-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C 408627755 PJBANFMJHIKDGG-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB Cc1cc(NC(=O)C(=O)NC2CCC(C(C)(C)C)CC2)ccc1Br 408709218 PYACATOFVGLMPQ-UHFFFAOYSA-N 395.341 4.417 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409126691 FLVQJCPQMAFZJA-LDADJPATSA-N 387.432 4.087 0 40 GIAB O=C(NCc1ccc(OC2CCCC2)cc1)N1CC[C@@H](Nc2ccccc2)C1 572469244 DPYQYIMTGKBDCE-HXUWFJFHSA-N 379.504 4.404 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCn1cc(-c2ccoc2)cn1 575616082 VXAKILRMFQFXLV-LBPRGKRZSA-N 394.258 4.034 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(-c3noc(C(F)(F)F)n3)cn2)C1 585266090 IHQMREZMYGHPHH-GFCCVEGCSA-N 398.385 4.265 0 40 GIAB CC(C)c1ccc(-c2nc(CN3CC[C@H](c4cc(O)nc(O)n4)C3)cs2)cc1 639718111 XYLRIVNPCZBSCO-INIZCTEOSA-N 396.516 4.124 0 40 GIAB CN1CCC[C@@H](c2nnc3sc(-c4ccc(-c5ccccc5)cc4)nn23)C1 1505838455 QWRKVQYHCPCKAE-GOSISDBHSA-N 375.501 4.329 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)o1)Nc1ccccc1C(F)(F)F 1775965385 CAGZFLVKGWCCOH-ZDUSSCGKSA-N 380.322 4.414 0 40 GIAB CCOc1ccc(C(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)cc1 639487 AOEXJQHYPJRXQX-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 674551 OLQOTMYTRYNTEN-UHFFFAOYSA-N 384.501 4.288 0 40 GIAB CCCC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C(=O)OCC 709119 KHHLZFFZGKIQFH-UHFFFAOYSA-N 377.462 4.348 0 40 GIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(C)(=O)=O 821502 HNZFOAXNYQTTNU-UHFFFAOYSA-N 394.924 4.177 0 40 GIAB CCC(=O)Nc1sc(C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1C(=O)OC 876864 BRNAACXDGKLSDC-UHFFFAOYSA-N 394.880 4.406 0 40 GIAB CCC(=O)N1c2ccc(-c3csc(NC(=O)c4ccncc4)n3)cc2C[C@H]1C 1366667 GJEPCYIJRGMXKK-CYBMUJFWSA-N 392.484 4.145 0 40 GIAB CN(C)c1ccc(C(=O)NC2(N3C(=O)C[C@H]3c3ccccc3)CCCCC2)cc1 1410251 BAZIMKFPRIGARS-NRFANRHFSA-N 391.515 4.116 0 40 GIAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nc4ccccc4n32)cc1 1431399 ZJPJRMBWRLUWPM-HXUWFJFHSA-N 377.444 4.285 0 40 GIAB Clc1ccc(CNc2ncnc3c2ncn3[C@H]2CCCCO2)cc1Cl 1668443 HDAJSKIAZVRSAM-CQSZACIVSA-N 378.263 4.444 0 40 GIAB COc1ccc([C@H](O)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2381994 LEHCXAMCOZOLNM-IBVKSMDESA-N 377.421 4.028 0 40 GIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 2636406 KDGIDOLJTGMFEU-JTQLQIEISA-N 375.799 4.499 0 40 GIAB O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccccc1 3007340 NODSGKXIFOVIKN-UHFFFAOYSA-N 375.906 4.267 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NC[C@H](c4ccccc4)N(C)C)cc3c2C1 3292826 NVDRETPNQSBXHU-WAIKUNEKSA-N 375.516 4.325 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(Cl)ccc1Cl 3330604 SGIXBGPFXMIGQY-UHFFFAOYSA-N 399.583 4.466 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3579971 DMQWSHMPRFMZOK-AAEUAGOBSA-N 380.514 4.208 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)cc1OC 4120063 AOAVOOQVZURKML-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccn1 4861011 LYIGQVGUUODOQM-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB Cc1cccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)c1 4905192 RRVHDHLAXKPZEJ-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB Cn1c(CCN2CCCCC2)nc2cc(NC(=O)NC3CCCCC3)ccc21 5999486 MHVGCFFEGKTRQN-UHFFFAOYSA-N 383.540 4.056 0 40 GIAB CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(C)cc3C)sc2c1 6439805 MCWQGKKQGVAVFZ-UHFFFAOYSA-N 385.514 4.439 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)s1 6478441 YTCRHWFYYLXICV-VGOFMYFVSA-N 394.424 4.010 0 40 GIAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)c1cc(=O)c2ccccc2o1 7130429 DWUWJKWIBKAGNW-UHFFFAOYSA-N 381.771 4.458 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c1 7604640 RJGBBISMDVKHPV-UHFFFAOYSA-N 386.864 4.059 0 40 GIAB Cn1nc(SCC(=O)c2c[nH]c3ccccc23)s/c1=N\Cc1ccccc1 7777680 TZFOCGKZKJUPRU-QOCHGBHMSA-N 394.525 4.039 0 40 GIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 7928181 VYIAPTUGEBVJBA-LJQANCHMSA-N 378.472 4.006 0 40 GIAB O=C(/C=C/c1nc2ccccc2s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 7990776 FLMMCPRDPNLXDL-OAGJVSPASA-N 392.480 4.444 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8326760 CMAVVRGZXWAASY-UHFFFAOYSA-N 381.428 4.121 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)c(C)c1 8369069 YQGPNXQZIRPSJC-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB COc1cc(CN(C(=O)Nc2ccccc2)c2ccccn2)cc(OC)c1OC 8586647 BIKHDEAKJWJYAX-UHFFFAOYSA-N 393.443 4.346 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C)cc4C)ccc1c23 8715852 MKQVWWXFCPTXTG-UHFFFAOYSA-N 380.469 4.238 0 40 GIAB CNc1nc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc12 8723969 ARWKLRDSTHHUFO-ZDUSSCGKSA-N 382.489 4.183 0 40 GIAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C(N)=O)c3ccccc3)n2n1 10271126 OYJXCXWRAWKTEV-HXUWFJFHSA-N 388.496 4.332 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](/C=C/c2ccccc2)n2ncnc2N1 10272177 STLDMTMFGIKFAD-ZAHGZRRWSA-N 385.471 4.488 0 40 GIAB CCOc1cc(Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)nc(C)n1 11613258 NGDPBYAJSMROPY-UHFFFAOYSA-N 384.386 4.458 0 40 GIAB Cc1oc(C2CC2)cc1C(=O)N1CCC(c2cc3ncccc3c(O)n2)CC1 12232129 FIRYQJQVNHCPGX-UHFFFAOYSA-N 377.444 4.134 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H](C)NC(=O)c1cccs1 12337271 GBEHKJQTFRABJF-GFCCVEGCSA-N 394.418 4.209 0 40 GIAB COc1cc(OC)cc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)c1 12396645 IADRDYNTDVTPDF-UHFFFAOYSA-N 388.514 4.170 0 40 GIAB CSc1ccccc1NC(=O)CCCn1nc(-c2ccc(F)cc2)ccc1=O 12440987 GTVOTMJBQSSUBU-UHFFFAOYSA-N 397.475 4.190 0 40 GIAB O=C(Cn1c(Cc2ccccc2)nc2ccccc21)N[C@@H]1CCOc2ccccc21 12507152 VQBXWNKEYYIXOA-HXUWFJFHSA-N 397.478 4.267 0 40 GIAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(O)nc1 12819205 AFMCLKPPTQQZIL-UHFFFAOYSA-N 379.363 4.106 0 40 GIAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)c1 12843357 ACGUGQNKVJJGRC-UHFFFAOYSA-N 393.468 4.019 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(C)CC2)cc1 12943075 NNDDWVJVCMEQGM-UHFFFAOYSA-N 389.499 4.479 0 40 GIAB COc1cc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc(OC)c1 12982222 RDVURBYTZNBNFN-UHFFFAOYSA-N 380.448 4.159 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCc1cc(-c2ccc3c(c2)OCO3)on1 16838679 WKAMSIIWDOMAAV-UHFFFAOYSA-N 387.775 4.089 0 40 GIAB COc1cccc(N2C(=O)[C@H]3[C@H]4CCC[C@@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)c1 17223975 OHMBYDILZVAUPW-SNHGZMDHSA-N 386.451 4.347 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccccc2F)on1 19121879 SWBYWKWGNDQGIX-IBGZPJMESA-N 394.450 4.184 0 40 GIAB COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)o1 19297682 GHFPJHIFHSNRRT-SFHVURJKSA-N 395.484 4.201 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2F)(C(N)=O)C1 19500061 CPMOSAKEPHLDHI-DEOSSOPVSA-N 396.506 4.175 0 40 GIAB CN1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1cc(C2CC2)on1 19590191 UMTNRRLRPXBHBQ-SYYKKAFVSA-N 379.504 4.035 0 40 GIAB CCN(C(C)=O)[C@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)C2(CCCCC2)C1 19703853 HNZRPEHDYDURPR-GOSISDBHSA-N 385.483 4.093 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 20050094 LQLFGYZVCWQBGB-SFHVURJKSA-N 394.924 4.229 0 40 GIAB CCOC(=O)CCC(=O)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1 21533295 NOKYZVBVHXEEBR-UHFFFAOYSA-N 387.386 4.380 0 40 GIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)C12CC3CC(CC(C3)C1)C2 21838592 MEESXMGZPUZGDU-UHFFFAOYSA-N 381.497 4.134 0 40 GIAB COc1cccc([C@H](CNC2CCN(C)CC2)c2c[nH]c3ccccc23)c1OC 23881020 QDZQHAWGXSNUFD-NRFANRHFSA-N 393.531 4.001 0 40 GIAB COc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1OC1CCCC1 24507514 SHKUIZLNOYLLNM-UHFFFAOYSA-N 380.444 4.154 0 40 GIAB COC(=O)[C@@H]1CCCN1C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 24776767 TZXXZYQLFQNFAO-SFHVURJKSA-N 389.904 4.410 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1 27120473 TWOINQTZGNDJDX-UHFFFAOYSA-N 380.469 4.400 0 40 GIAB O=S(=O)(CCSc1nccn1C1CC1)c1cc(Cl)ccc1Cl 29625752 MZKBIGKGDOSHNA-UHFFFAOYSA-N 377.318 4.091 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N1Cc2ccccc2[C@@H](c2ccccc2)C1 29702526 UPAXVQRVNVXRPK-OAQYLSRUSA-N 398.462 4.159 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)c2ccccc2S1 29945486 NKHGXOFWFKZHGZ-ZTFGCOKTSA-N 399.487 4.390 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)ccc1Cl 30866745 OAIGGONFBJQJMK-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB COc1ccccc1OCCNC(=O)c1ccccc1CCc1ccccc1 31358954 BMYRDHGZOVYUCB-UHFFFAOYSA-N 375.468 4.289 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc3ccccc3[nH]2)cc1 32671790 QRRKJSYYFSAPPW-AWEZNQCLSA-N 378.428 4.335 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NC[C@@H](c3cccs3)N(C)C)o2)cc1 32970904 WFAJUZJAAOBGMT-KRWDZBQOSA-N 382.485 4.243 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1C 38753674 MYVXBOWRZASGLZ-QFIPXVFZSA-N 381.497 4.380 0 40 GIAB CCOC(=O)N1CCC[C@H](C(=O)Oc2ccc(OCc3ccccc3)cc2)C1 40059801 KRXXLPAWQXRYLJ-SFHVURJKSA-N 383.444 4.040 0 40 GIAB CC(C)n1ncc2cc(C(=O)N(C)[C@@H](c3ccccc3)c3ccccn3)cnc21 40134806 VTAMSFUEEPSDIG-NRFANRHFSA-N 385.471 4.269 0 40 GIAB COc1cc(CS[C@@H](C)C(=O)NCc2ccccc2)ccc1OC(F)F 45090313 LLBVXGDLKXNDMV-ZDUSSCGKSA-N 381.444 4.235 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)N2CCC[C@@H]2c2ccccc2)cs1 48344673 VRWABYAMTYWWRI-GOSISDBHSA-N 395.484 4.203 0 40 GIAB O=C(c1cc(F)ccc1F)C1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1 53555368 OCDDRKXLYDDBHQ-UHFFFAOYSA-N 399.224 4.402 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(Cc2sccc2C)C(C)C)c1 60040582 OKOGSPZIITXVRB-MRXNPFEDSA-N 390.549 4.162 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc3nc(C)c(C)nc3c2)sc(C)c1C 61048221 AYYLWXIYDHBYFR-UHFFFAOYSA-N 383.473 4.354 0 40 GIAB COC(C)(C)C[C@@H](C)NC(=O)COc1ccc2cc(Br)ccc2c1 72296862 KYAYKMRFJXKTTM-CYBMUJFWSA-N 394.309 4.301 0 40 GIAB CN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)[C@H](Cc1ccccn1)C(C)(C)C 72306473 SQOBPLRPLSDOCB-FGZHOGPDSA-N 396.531 4.369 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3nc(N)ncc3-c3cccc(F)c3)C2)cc1 72345905 BJRWAJUYOOKKMF-GOSISDBHSA-N 392.478 4.253 0 40 GIAB Cc1ccc(-c2ccc(=O)n(Cc3ccc(OCC(F)(F)F)cc3)n2)s1 84205768 IJOYNRTVSSREQN-UHFFFAOYSA-N 380.391 4.270 0 40 GIAB CN1CC[C@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]1c1ccc(Cl)cc1 89375124 IJHLXQBYWPNKRV-HKUYNNGSSA-N 381.278 4.237 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCN(c2cccc(F)c2)CC1 89448878 GWZMABUSWLYKOG-CQSZACIVSA-N 376.859 4.032 0 40 GIAB Cc1c(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)oc2ccccc12 96194404 VFYRIAHAJSFFML-UHFFFAOYSA-N 376.397 4.303 0 40 GIAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccc(OC)cc1 96305787 NZZUPRRCMHUSDI-UHFFFAOYSA-N 377.506 4.004 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)C12CCCC2 96344068 FUQSLXSXXSQZDW-HXUWFJFHSA-N 380.488 4.248 0 40 GIAB O=C(Oc1ccccc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1)c1ccccc1 150090943 CLJCWKRBEDCUSL-ZHACJKMWSA-N 386.329 4.178 0 40 GIAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(N2CCCC2=O)cc1 219197959 NIQSKFKHKKFDBG-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB CCOc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1Cl 223008887 BYEYCZZILMMSJJ-UHFFFAOYSA-N 375.877 4.370 0 40 GIAB COc1cc(C)c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C 223351456 PWOCOWUEPSYUBC-UHFFFAOYSA-N 381.497 4.380 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223792498 LVHYIGUFMOJPNH-IBGZPJMESA-N 378.516 4.014 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCC 224328683 FNLGIBXJXPRHSP-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 224665812 UWOATQQIJUBFBE-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 224966905 AKKMFKCUPXFBND-HSZRJFAPSA-N 394.559 4.160 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)NCCCN1CCc2ccccc21 225376990 IGZXRVSFZGTNSG-UHFFFAOYSA-N 377.315 4.495 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 225421291 SWAOMPRINYKXOJ-RTBURBONSA-N 398.572 4.153 0 40 GIAB COc1ccc([C@@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225466510 LOIYIZQQBXFDNF-OAHLLOKOSA-N 383.517 4.178 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3CCC[C@@H](C)C3)c(C)cc2N)cc1OC 226331374 MELKBKMXNBTUJM-CQSZACIVSA-N 383.492 4.083 0 40 GIAB COc1cccc(C(=O)N2CC[C@@H](Cc3cccc(-c4c(C)noc4C)n3)C2)c1 257265327 LYFISJIXMRNDKP-KRWDZBQOSA-N 391.471 4.067 0 40 GIAB CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H](c1ccccc1)n1cccc1 524729157 GRDUXECVEAXMPW-YTFSRNRJSA-N 379.548 4.191 0 40 GIAB biogenic CC(C)c1nc(C2(NC(=O)c3ccc(O[C@@H]4CC4(F)F)cc3)CCCC2)no1 528770376 WYKJPMUDIIJQAE-OAHLLOKOSA-N 391.418 4.179 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)c2ccc(OC(F)(F)F)cc2)c2ccco2)n1 575614186 PCHCRZZNGZLDRS-INIZCTEOSA-N 393.365 4.011 0 40 GIAB Cn1cnc2cc(N3CC(O)=C(c4nc(-c5ccccc5)cs4)C3=N)ccc21 1547208941 NDKRALDORAGBEY-UHFFFAOYSA-N 387.468 4.463 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCC(COc2cc3c(nn2)CCCC3)CC1 1565523219 JKNGXYYUSSFJKF-UHFFFAOYSA-N 391.471 4.033 0 40 GIAB CCOc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(n2cc(C(C)(C)C)nn2)C3)cc1 1775973373 HFHHFFDSRPVSCZ-IRXDYDNUSA-N 397.523 4.374 0 40 GIAB O=Cc1ccc(-c2cc(-c3ccc(C=O)nc3)cc(-c3ccc(C=O)nc3)c2)nc1 1857795611 NRHFDDLPTAGBNV-UHFFFAOYSA-N 393.402 4.310 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCc2ccc(OC)cc2-3)c1 792525 LVVRNYPXAYOATA-UHFFFAOYSA-N 396.468 4.187 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nccs4)c23)C1 928917 YJPIKSUHGYQUIN-VIFPVBQESA-N 376.532 4.003 0 40 GIAB CCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1OC 983958 MMVAGXYYMVIHFD-LJQANCHMSA-N 375.424 4.106 0 40 GIAB O[C@]1(c2ccccc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744524 GPZJRZQUERQXAV-FQEVSTJZSA-N 375.414 4.356 0 40 GIAB CC(C)(C)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 2639401 YRIJAGGLXHECSB-UHFFFAOYSA-N 387.983 4.491 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccccc1O)c1ccccc1 2654825 ZHSYRBBECCAWST-OAQYLSRUSA-N 391.423 4.246 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(Cl)ccc1OC(F)F 3235409 NYHFEFCGDRIAQL-QHHAFSJGSA-N 382.746 4.427 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2c1)Nc1ncc(Cl)cc1Cl 3257111 HXLUHPJSDSWIJQ-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2Cl)c1C 3440819 ODODKCHOWNVTGY-JTQLQIEISA-N 398.242 4.153 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 4736752 JYEZHMMVBFOZEN-AWEZNQCLSA-N 389.842 4.280 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccc(C)cc2)N(C(=O)C(C)C)c2ncnn21 4816930 AVKKDXVZLDBPJF-WOJBJXKFSA-N 390.487 4.319 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1 4857523 ROYRQNFATDYJBX-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)o1)Nc1ccccc1F 5583870 UZAOXUPDZJQBCS-UHFFFAOYSA-N 396.399 4.491 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccccc2)c1 5591609 IYROJWVAGDOOAC-JLHYYAGUSA-N 392.908 4.022 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCOC3=O)n2[C@@H]2CCCC[C@@H]2C)cc1 5950750 ZOBNSPKFYNWIGU-IAOVAPTHSA-N 387.505 4.113 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c(C)c1 6066313 UETHJWSSIJLVKE-FNORWQNLSA-N 392.249 4.162 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)c2ccccc2S1 6100131 SWHUEEYHUVYIQC-ZDUSSCGKSA-N 398.513 4.141 0 40 GIAB CC(C)(C)C1CCC(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)CC1 6271378 HHZDSUJNUYKJQO-UHFFFAOYSA-N 392.565 4.262 0 40 GIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccccc1O 6307918 AHXUHAMOUOOODE-ZROIWOOFSA-N 387.794 4.062 0 40 GIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NC1CCCC1 8076351 DZUUSYNBTFQHCO-UHFFFAOYSA-N 375.472 4.279 0 40 GIAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc2c1OCO2 8111448 VOLJHWCSYPTHGD-VIZOYTHASA-N 389.816 4.318 0 40 GIAB CCOc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1 8391276 GUPYRGLYNAYKRT-UHFFFAOYSA-N 393.472 4.005 0 40 GIAB CCCCCCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1 8665113 OFMCEHSDCLAWAC-HEHNFIMWSA-N 380.488 4.163 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3[C@H]3CC=NN23)cc1 9995172 BRHFNIHBYWHTSM-AUUYWEPGSA-N 392.484 4.383 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1ccc(CN2CCCC2)cc1 10329402 PMQPGTVGUSTMAU-UHFFFAOYSA-N 377.257 4.436 0 40 GIAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)Cc2sc(C)nc2C)n1 12227941 FSUKILZNQDDXDL-CQSZACIVSA-N 377.560 4.229 0 40 GIAB CC[C@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(C)c(C)c1 12239719 XYXSWTGRILSBKP-LJQANCHMSA-N 385.577 4.268 0 40 GIAB Cc1[nH]c(C(=O)OCc2csc(-c3ccccn3)n2)c(C)c1C(=O)OC(C)C 12478964 YEHJAOVHDVDVJG-UHFFFAOYSA-N 399.472 4.072 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=S)Nc1ccc(OC)cc1 12654240 RMUQMCCAOAAVHS-UHFFFAOYSA-N 382.489 4.273 0 40 GIAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c(OC)c1 12780008 PGNGMQYLRKLQCA-SNVBAGLBSA-N 398.242 4.195 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)c(F)c2)c(O)n1)c1ccc(Cl)cc1 12947627 SKSRDIGWKIYZHC-UHFFFAOYSA-N 393.802 4.151 0 40 GIAB CCCOc1ccc(C(=O)NCc2cccc(NC(=O)c3cccnc3)c2)cc1 12973536 JZXOMQVUUSWWIP-UHFFFAOYSA-N 389.455 4.053 0 40 GIAB Cc1cc(NC(=O)CN[C@H](c2ccccc2)C(C)C)n(-c2ccccc2C)n1 12975234 OQJGNXNRDGJTKP-QHCPKHFHSA-N 376.504 4.415 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1OC 13168037 JTIIMDDFGUNYOZ-WEVVVXLNSA-N 375.808 4.097 0 40 GIAB CC(C)(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 13696478 UYIDJADIFBKUTO-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB CC(C)c1ccc(CCNC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1 14093350 UIDCDJQNZBXSKX-GOSISDBHSA-N 391.519 4.336 0 40 GIAB COc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 14197407 IWOQATYPACZWHV-UHFFFAOYSA-N 394.471 4.402 0 40 GIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)NC1CCCCCC1 15861421 HIBHFPYPVHHDAC-UHFFFAOYSA-N 387.549 4.025 0 40 GIAB CN(C[C@@H]1OCCc2ccccc21)C(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 19082390 HOZNFZOBLYWVEC-UZLBHIALSA-N 382.504 4.212 0 40 GIAB CCCC12CN3CC(CCC)(CN(C1)C3c1cccc(Br)c1)C2=O 19323917 SKWRWLSIRFYNOM-UHFFFAOYSA-N 391.353 4.235 0 40 GIAB biogenic CC[C@H](CN1CCCCC1)n1cncc1-c1cc2c(cc1OC)OCCCO2 19719949 SYLXOCYDSIQSDN-QGZVFWFLSA-N 385.508 4.157 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 20008513 XFZBOPGABVZKAG-NSHDSACASA-N 386.300 4.278 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1Cl 20609578 WNONMMWDZZHZPU-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB Brc1cncc(-c2nnc3sc(/C=C/c4ccccc4)nn23)c1 20738890 PRZJIXUIQUGKNK-VOTSOKGWSA-N 384.262 4.181 0 40 GIAB O=C(NCc1ccc(F)cc1)NCC1CCN(Cc2ccccc2Cl)CC1 21174668 RVZKRVBAXUEZGM-UHFFFAOYSA-N 389.902 4.191 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c2cccnc12 22841033 QWKQQEVJERLJPU-UHFFFAOYSA-N 392.846 4.017 0 40 GIAB COc1cccc2cc(C(=O)Nc3nnc(-c4ccc(SC)cc4)o3)oc12 22906488 UIKMOHHXUHORPN-UHFFFAOYSA-N 381.413 4.466 0 40 GIAB CCN(C(=O)c1cccc(CN2CCCC2=O)c1)c1nc2ccccc2s1 23042183 UFZMRTYVOBAQCG-UHFFFAOYSA-N 379.485 4.085 0 40 GIAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OC[C@H]1CC1(Cl)Cl 23223214 DWJPAGULINVJIC-OAHLLOKOSA-N 392.282 4.309 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1cccc2ccccc12)NC1CC1 25447963 QYMKWAOHQZSKMX-UHFFFAOYSA-N 376.481 4.463 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)c1ccc(COCC(F)(F)F)cc1 25665575 SSXFYWADHONKOU-UHFFFAOYSA-N 379.382 4.013 0 40 GIAB O=C(CCC(=O)c1ccccc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 29278093 YTLAXGKRUQWUPA-UHFFFAOYSA-N 380.425 4.140 0 40 GIAB CN(C)[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(F)c1 29836849 CXXIGESEJBDUMX-FQEVSTJZSA-N 390.458 4.482 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)Nc1ccccc1OC(F)F 30060024 XGYXQXSIQHMXIW-UHFFFAOYSA-N 377.416 4.139 0 40 GIAB Cc1ccc2cc(C(=O)OCC(=O)N(C)[C@@H]3CCCc4ccccc43)[nH]c2c1 31448793 CQLNQSLDDGJSEZ-OAQYLSRUSA-N 376.456 4.169 0 40 GIAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1Cl 32118708 DXUONADJRRPUDL-UHFFFAOYSA-N 383.344 4.422 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 32609802 AUFRGQOYHRXDDM-QWRGUYRKSA-N 382.243 4.367 0 40 GIAB Cc1[nH]c2ccc(C(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)cc2c1C 32898893 POMLNRXTZWJPMD-UHFFFAOYSA-N 376.456 4.225 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33088640 BWFHXUAZAQTETA-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 36067521 SEGWARJBIPNQCT-OALUTQOASA-N 396.531 4.124 0 40 GIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CN2CCCC2)cc1 38831622 JHFNYCHNDINZIV-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB CCc1ccc(-c2noc(CSc3nc(O)cc(-c4ccncc4)n3)n2)cc1 44169488 KHPRSQUYLDDSDG-UHFFFAOYSA-N 391.456 4.149 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 44937376 FEOGDBKKRDVDRM-JOCHJYFZSA-N 377.488 4.457 0 40 GIAB CN(C)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1F 48355826 SRFBMKHBGVQURT-GOSISDBHSA-N 384.451 4.030 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2nc3ccccc3n2C2CCCCC2)cs1 48362680 JWSZNIFHWSFAAA-UHFFFAOYSA-N 383.477 4.209 0 40 GIAB Cn1ncc2c(SCc3cc(Cl)ccc3OCc3cccnc3)ncnc21 48367702 VRMOYSMOOJJECQ-UHFFFAOYSA-N 397.891 4.283 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1 57312833 ZDUBHIPFQYVEEU-UHFFFAOYSA-N 391.265 4.204 0 40 GIAB CC1=NN(c2ccc(C(=O)N3CCCN(CC4CCCCC4)CC3)cc2)CC1 58003413 NOVDRXPLQVNQMQ-UHFFFAOYSA-N 382.552 4.001 0 40 GIAB O=C(CNc1ccccc1OCC(F)(F)F)N1CCC[C@@H]1c1cccs1 58017825 GHRQEZIIZDDBEA-CQSZACIVSA-N 384.423 4.465 0 40 GIAB Cc1cc(-c2nnco2)ccc1NC(=O)c1ccc(COCC(F)(F)F)cc1 58163069 YBXSPHGLSCVRGZ-UHFFFAOYSA-N 391.349 4.376 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)N(Cc1ccccn1)c1cccnc1 58312435 UMJKBEJZEOOQCF-UHFFFAOYSA-N 392.509 4.438 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62130208 HLTQGALUHCEDLN-UHFFFAOYSA-N 381.426 4.381 0 40 GIAB COc1ccc(-c2noc(Cc3nnc(-c4cccc(Cl)c4)o3)n2)cc1OC 65185562 QPEAZZWZKMIQAE-UHFFFAOYSA-N 398.806 4.048 0 40 GIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cccc(F)c4)nnc23)cc1 65535172 OCRSGMDTIXDCFU-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB CC(=O)Nc1cc(NCc2nc(-c3ccc(C)c(F)c3)no2)c(F)cc1F 66375519 YDQSDBZURKLBJO-UHFFFAOYSA-N 376.338 4.033 0 40 GIAB C[C@@H]1CCCN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 68821176 KTWGXFBPVTTYCY-ABAIWWIYSA-N 386.439 4.157 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2cncc(Oc3ccc(F)cc3)n2)s1 72383998 ZVHBCBYKQKBGTR-QGZVFWFLSA-N 398.463 4.459 0 40 GIAB O=C(NC[C@](O)(c1cccs1)C1CC1)C1c2ccccc2Oc2ccccc21 77099498 WNPUQDLGRDGYAP-HSZRJFAPSA-N 391.492 4.400 0 40 GIAB Cc1ccccc1-n1cnnc1S[C@@H](C(=O)N(C)C1CCCCC1)C(C)C 78253947 CZFKOIQBSVFFJV-LJQANCHMSA-N 386.565 4.484 0 40 GIAB CCCc1ccc(C(=O)N2C[C@H](CCN3CCCC3=O)c3ccccc32)cc1 81644954 RMSGAHHAPLQWIO-FQEVSTJZSA-N 376.500 4.396 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(C)Cc1ncc(-c2ccccc2)[nH]1 84040984 MVUWEDRTNULTMO-OAHLLOKOSA-N 382.895 4.498 0 40 GIAB O=C(NC1CCCCCCC1)[C@@H]1CCN(c2ccccc2Br)C1=O 84505968 XUZZEOMYRDCSBU-HNNXBMFYSA-N 393.325 4.031 0 40 GIAB COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1 89469857 GXWWGGFXLWQLPL-JOCHJYFZSA-N 392.480 4.235 0 40 GIAB CCC(CC)[C@H]1C[C@@H](NC(=O)Cc2csc(-c3ccc(C)o3)n2)CCO1 95465800 AXRLGFQUYAQFGS-MAUKXSAKSA-N 376.522 4.354 0 40 GIAB COC(=O)C[C@H](CC(C)C)c1oc(CSc2ccccc2)cc(=O)c1O 95477331 HSTQQEDMEAHHQQ-AWEZNQCLSA-N 376.474 4.331 0 40 GIAB CN(CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1 95956562 MHPYWXMXJXIUIW-UHFFFAOYSA-N 389.503 4.137 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCC[C@@H]2c2ccccc2)s1 96996609 UKIGBMBWJSNQOO-QGZVFWFLSA-N 382.464 4.267 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 101404089 BDQBUYIWXHUHFC-DENIHFKCSA-N 398.506 4.016 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102634191 SURUYTPXBKZKDH-LSOMNZGLSA-N 395.842 4.032 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 216473283 SEUNZQLPCOLZTM-CABCVRRESA-N 389.517 4.461 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219293317 FTRRSCZFGNFJSR-NSHDSACASA-N 392.242 4.127 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219319207 CGOORISBNKNIPY-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222887555 CTGJTVOIXPPQGN-GOSISDBHSA-N 398.522 4.399 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 223791599 KKBPXYPUZKDYMX-NHCUHLMSSA-N 392.528 4.304 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 224633618 JXKXLGQYNYUFAA-IBGZPJMESA-N 398.572 4.421 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1CN1CCCC1 224787563 QOPKBBJTOUOONM-HXUWFJFHSA-N 386.923 4.410 0 40 GIAB Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)c(I)c1 225029770 ZHYVINSCCKXFBG-CYBMUJFWSA-N 379.241 4.133 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225033397 CEDLLGMBWGMOLE-RTWAWAEBSA-N 392.528 4.458 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225454614 DDOWPYODCFEZBJ-SFHVURJKSA-N 384.545 4.111 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2cccc(OC)c2)c1C 225554176 AKCBNSFAMLBBNW-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB c1ccc2c(CCNc3ncncc3-c3nc(-c4ccsc4)no3)c[nH]c2c1 225579825 FDXYZOXLWWHFPC-UHFFFAOYSA-N 388.456 4.391 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cc(C(F)F)n1)NCc1ccco1 226073514 KFNZWFPCJXOECV-UHFFFAOYSA-N 375.400 4.083 0 40 GIAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 226421099 JEKYBNHMSILYQO-BPUDTRNYSA-N 395.499 4.218 0 40 GIAB C[C@H]1C[C@H](C)CCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 230426206 XYFJGNDRIGZIKX-DVZHBHJUSA-N 396.413 4.397 0 40 GIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 242898088 GPWNEQCRRNPCHM-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB CN(C)c1ccc(C(=S)N2CCc3ccccc3C2)cc1Br 409201694 XIHMOMSLBODQIP-UHFFFAOYSA-N 375.335 4.249 0 40 GIAB O=C(NC[C@](O)(c1ccccc1)C1CCOCC1)c1cc(Cl)ccc1Cl 575612466 MPHNYNBAULJKIQ-FQEVSTJZSA-N 394.298 4.038 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3C[C@H]3Cc3ccccc3)c12 607573948 FGUVNYWDXCJNNV-TZIWHRDSSA-N 396.494 4.305 0 40 GIAB C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCCC2=O)c1 620440954 JJOYGRWWNVHXQN-ZDUSSCGKSA-N 381.863 4.439 0 40 GIAB O=C1COC2(CCN(Cc3cc4ccccc4s3)CC2)CN1c1ccccc1 1137682916 VLCDQEFERWUOTM-UHFFFAOYSA-N 392.524 4.299 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](C)C2 687081 ACWHZTPZJXYJDM-LLVKDONJSA-N 397.452 4.018 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12 1242809 NCJOMNZKVHJAKC-ZDUSSCGKSA-N 390.443 4.064 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N=S(c2ccccc2)c2ccccc2)cc1 1667667 FSJICTFPJGUCAN-UHFFFAOYSA-N 398.509 4.254 0 40 GIAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(-c3ccc(Cl)cc3)cs2)C1 2146318 OGEKPXMMTMJZSM-UKRRQHHQSA-N 383.904 4.249 0 40 GIAB biogenic C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl 2656918 JYZGSXWEKCUWPE-SECBINFHSA-N 385.272 4.279 0 40 GIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@H]1CC(=O)N(Cc2ccccc2)C1 2662134 RWFPOGSRCQBNBX-FQEVSTJZSA-N 382.463 4.245 0 40 GIAB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2csc(-c3ccccc3)n2)C1=O 2663874 DZOMSVDAIIVTJD-NRFANRHFSA-N 377.469 4.167 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C 2778117 YJSNQDXTPHOWQD-MNOVXSKESA-N 378.261 4.244 0 40 GIAB O=C(COC(=O)c1cccc2ccccc12)Nc1ncc(Cl)cc1Cl 3259239 UZYGRBWAXMEJAP-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COc1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C(C)=O)c1 3359942 WBPBRHKZRKSIHE-UHFFFAOYSA-N 389.451 4.182 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C 3365781 AEXWMLQEELXYRO-UHFFFAOYSA-N 394.880 4.081 0 40 GIAB CCCSc1nnc(CNC(=O)c2ccccc2)n1-c1cccc(Cl)c1 4059312 FFNUIJZZGZLPHK-UHFFFAOYSA-N 386.908 4.353 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 4723963 CHZVLMRFOYNWKP-AOMKIAJQSA-N 382.529 4.379 0 40 GIAB O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1Cc1ccccc1 4863159 IEVUBJXEGDLXJO-ACCUITESSA-N 382.419 4.344 0 40 GIAB CC(C)c1ccc(N(C(=O)CCc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 5081072 KQNKUURMVQTSLJ-OAQYLSRUSA-N 383.513 4.087 0 40 GIAB Cc1ccc(OCCCn2nnc3sc(-c4ccccc4)cc3c2=O)cc1 5182219 CTXGKISOBIPXOG-UHFFFAOYSA-N 377.469 4.298 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1c(C)nn(-c2ccccc2)c1C 5210938 DGGARRKMFGGYOD-UHFFFAOYSA-N 378.428 4.057 0 40 GIAB O=C(CCc1nc2ccccc2s1)OCc1cc(Cl)c2c(c1)OCCO2 5282000 XFEJVUVXWSNLBY-UHFFFAOYSA-N 389.860 4.397 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1 5333496 VXFQWWSPQXMVHV-UHFFFAOYSA-N 398.463 4.159 0 40 GIAB CCOc1ccc(C(=O)CSc2nc(COc3ccc(C)cc3)n[nH]2)cc1 5967536 YLESTZWGRPEGAQ-UHFFFAOYSA-N 383.473 4.066 0 40 GIAB CCOCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(F)ccc21 6352593 WWSHNUAISOBKPV-MNDPQUGUSA-N 384.885 4.334 0 40 GIAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cc2ccccc2o1 6529820 QXCJXHWJGWRCIR-UHFFFAOYSA-N 382.375 4.486 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCCC2)cs1 6680737 ZDPWIBSVZCXLPC-UHFFFAOYSA-N 398.937 4.219 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1CCCN1C(=O)c1cccs1 7777766 LNXRREWSCPYXCA-HNNXBMFYSA-N 398.484 4.033 0 40 GIAB Cc1[nH]c2[nH]n(-c3ccccc3)c(=O)c2c(=O)c1Cc1ccc(C(C)(C)C)cc1 8020740 IJDKWRYIGOGGAW-UHFFFAOYSA-N 387.483 4.204 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C 8157358 FWJMRGNCPGZWRZ-YJBOKZPZSA-N 389.499 4.363 0 40 GIAB CC[C@@H](CO)NCc1cc(Br)ccc1OCc1ccccc1F 8326322 CCGNRIHWAYNSSU-INIZCTEOSA-N 382.273 4.028 0 40 GIAB CCC1=C(C(=O)OC)[C@@H](c2cccc(Cl)c2Cl)n2nc(SC)nc2N1 8843482 KLYCTMSYSZVRDZ-CYBMUJFWSA-N 399.303 4.159 0 40 GIAB COc1cc(C(=O)Nc2ccccc2Cc2ccccc2)cc2c1OCCO2 8985390 YPHYBUFCVJEYQQ-UHFFFAOYSA-N 375.424 4.310 0 40 GIAB CCCCCOc1ccc(NC(=O)C(=O)NCCCCc2ccccc2)cc1 9235015 HVMLXSBYFOSFIW-UHFFFAOYSA-N 382.504 4.333 0 40 GIAB O=C(Nc1ccncc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 9341301 BGXPMFNLBJSCFD-RISCZKNCSA-N 393.394 4.252 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2ccccn2)cc1 9379475 RPXUAVKFNJFJGB-UHFFFAOYSA-N 382.467 4.215 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1nc2ccccc2s1 9450695 HJKQMIUYZGZTIZ-INIZCTEOSA-N 380.469 4.435 0 40 GIAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)NC3CCCCCC3)cc2)cc1 9454019 LOLUKECBHOOECI-UHFFFAOYSA-N 394.515 4.489 0 40 GIAB O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(C(=O)c2ccccc2)cc1 11147652 RDGSRXBTRKFJBF-UHFFFAOYSA-N 395.462 4.076 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccccc1Cl 11772449 FTQOLXWUHGXSST-UHFFFAOYSA-N 392.890 4.402 0 40 GIAB COc1ccc(Cl)cc1N1C[C@@H](c2nc(-c3ccccc3F)no2)CC1=O 12416202 METBTMOANKGZPA-NSHDSACASA-N 387.798 4.058 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@@H](O)c1ccccc1)CC2 12624440 VVHYMQWHTKCPDC-RDGATRHJSA-N 389.495 4.385 0 40 GIAB O=C(CSCc1cc(Cl)c2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2 12779483 CPYFXYALNQHYIE-UHFFFAOYSA-N 393.936 4.387 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)N[C@@H](c1ccccc1)c1cccs1 12794207 GPXNSRZIYQUWSY-QUCCMNQESA-N 394.521 4.457 0 40 GIAB Cc1c(NC(=O)c2cc3c(s2)CCCCCC3)c(=O)n(-c2ccccc2)n1C 12803038 BIKHESQUDGBOBF-UHFFFAOYSA-N 395.528 4.457 0 40 GIAB Cc1ccc(CCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 12878486 RYRFIIWSBZQCEU-UHFFFAOYSA-N 392.421 4.352 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716122 FPJMCFWYOQMCDG-GOSISDBHSA-N 394.924 4.140 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1ccc(CS(=O)(=O)c2ccccc2)o1 14016439 WVCRMPMRNGHBCZ-UHFFFAOYSA-N 398.465 4.116 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccccc1OC(F)F 14126307 UYKXNMWXTZAOOE-UHFFFAOYSA-N 382.794 4.030 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 14197330 MSEFPQPVPFYFCT-GOSISDBHSA-N 399.491 4.194 0 40 GIAB COC(=O)C[C@H](NC(=O)/C=C/c1ccc2cc(OC)ccc2c1)c1ccccc1 15480138 LEZIAIHARJQFJL-XAYKGCCJSA-N 389.451 4.282 0 40 GIAB O=[N+]([O-])C(=C/c1ccccc1)/C(=C(/Br)[N+](=O)[O-])c1ccccc1 16952546 AMJSDWFVTLSWMP-ILGRFDKMSA-N 375.178 4.345 0 40 GIAB CCOc1cccc2sc(NC(=O)c3cc(-c4cnn(CC)c4C)no3)nc12 19719064 SYKBBGYBNIGGHT-UHFFFAOYSA-N 397.460 4.127 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1=C(c2ccccc2)SCCO1 20720073 JMVGIBFBKBWXGW-SFHVURJKSA-N 398.528 4.055 0 40 GIAB COC(=O)c1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)oc1C 22018247 OUTYGQMBDMGFSH-OAQYLSRUSA-N 390.439 4.450 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(COCC(F)(F)F)cc1 22306571 RAYFAIBAJQNHHA-UHFFFAOYSA-N 392.377 4.145 0 40 GIAB CCc1ccc(NC(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1 25044617 VLVCTGFISMDOSP-UHFFFAOYSA-N 389.480 4.326 0 40 GIAB CCc1c(C(=O)Nc2cccc(Cn3ccnc3)c2)cnn1-c1ccc(F)cc1 25182232 KNRXXVSQAPMZQG-UHFFFAOYSA-N 389.434 4.071 0 40 GIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)[C@H](c1ccccc1)N1CCOCC1 25329474 UCJHZZIMYNJTSR-IFXJQAMLSA-N 393.314 4.185 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1cccnc1Oc1ccccc1 32666195 CELYTFOHQLXVMH-UHFFFAOYSA-N 376.412 4.286 0 40 GIAB O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1csc(-c2ccsc2)n1 32776556 KVFPFWMGLZWRNL-QGZVFWFLSA-N 398.509 4.392 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](C)[C@H]3CCCO3)cccc2c1=O 32778211 FARKSHHKUKGEQA-DNVCBOLYSA-N 377.440 4.066 0 40 GIAB COc1ccc(CN2CCCN(c3ncnc4c3oc3ccccc34)CC2)cc1 32860183 UMAYKOQTRCKIJP-UHFFFAOYSA-N 388.471 4.097 0 40 GIAB O=C(Nc1ncc(Cc2cccc(F)c2)s1)[C@H]1CC(c2cccc(F)c2)=NO1 33173165 XYJACNWWRKRKAE-GOSISDBHSA-N 399.422 4.144 0 40 GIAB Cc1nn(C)c(C)c1-c1nn2c(-c3cc(Cl)ccc3Cl)nnc2s1 36357384 QCXPXFGZHRQGPW-UHFFFAOYSA-N 379.276 4.177 0 40 GIAB COc1ccc([C@H]2N[C@H](C(=O)Nc3ccccc3)Cc3c2[nH]c2ccccc32)cc1 36367818 NBQRFAPKEVRLBD-XZOQPEGZSA-N 397.478 4.419 0 40 GIAB biogenic CCc1ccc([C@H](C)NC(=O)c2ccccc2I)cc1 36623388 JKOFEOMCLWXHDB-LBPRGKRZSA-N 379.241 4.345 0 40 GIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O 36851877 GFWFPUWOLSIIOM-HXUWFJFHSA-N 388.389 4.161 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(C)c4)c3N)n2)cc1 38486900 KXTZJYQYKORQBC-UHFFFAOYSA-N 377.473 4.265 0 40 GIAB COC(=O)c1cc(OCc2cccc(Cl)c2)c2cc(OC)c(OC)cc2n1 38487606 CEPKOSFUVYBDBP-UHFFFAOYSA-N 387.819 4.271 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)NCc1ccccc1CN1CCCC1=O 40069083 UGNUKKABFCYKGM-MRXNPFEDSA-N 399.922 4.365 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2ccsc2)c1)c1cccnc1 40110486 XTSOOVIIHKPAOG-LJQANCHMSA-N 377.469 4.373 0 40 GIAB CCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 40150810 BDZVIQBATRIPQF-SFHVURJKSA-N 382.460 4.217 0 40 GIAB O=C(CCSc1ccccc1)NCC1CCN(C(=O)Oc2ccccc2)CC1 43983502 OIRSXNHXPCIMDE-UHFFFAOYSA-N 398.528 4.196 0 40 GIAB Cc1noc(-c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1 49027112 SREFZKYOVXFSLJ-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB CC(C)c1noc(CNc2ccc(C(=O)N3CCCC[C@H]3C)c(Cl)c2)n1 55879524 CYYIUVUTYJEUHH-CYBMUJFWSA-N 376.888 4.473 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4ccccc4N(C)C)cc13)O[C@@H](C)C2 65577652 NHKYNWPLCNAPTF-ZDUSSCGKSA-N 379.460 4.208 0 40 GIAB CC(C)c1nnc(NC(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)s1 71279767 JYUARNKOHBLUSI-UHFFFAOYSA-N 392.528 4.321 0 40 GIAB C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cc(-c2ccco2)nc2ccccc12 78964227 KBBYNXIKPAHHEA-CQSZACIVSA-N 383.407 4.482 0 40 GIAB C[C@@H](CNc1ccccc1)NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1 79068717 NUZRGTTUTQVAPI-INIZCTEOSA-N 386.459 4.043 0 40 GIAB CCN(CC(F)(F)F)C(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 84765710 MTWTUHALYNGVLQ-GOSISDBHSA-N 375.394 4.405 0 40 GIAB O=C(NCCSCc1ccnc(Cl)c1)c1ccc(OCC2CC2)cc1 95458525 QPPXWGIIFFHWAJ-UHFFFAOYSA-N 376.909 4.187 0 40 GIAB O=C(c1cc(OCc2ccccc2)ccc1O)N1CCO[C@H](c2ccsc2)C1 95965540 CVLJSEYFCWJTMF-NRFANRHFSA-N 395.480 4.246 0 40 GIAB Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)c1 100426562 USJAZOUPZHQXJE-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(SCC(=O)c3ccc(F)cc3F)nnc12 100477017 JPHCLDPFNGAHHU-CWTRNNRKSA-N 375.444 4.300 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3cc(F)ccc3F)[nH]2)cc1 106587552 RNGJNVBCXOCPDR-JTQLQIEISA-N 375.400 4.122 0 40 GIAB Fc1cccc(NC(=S)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 208871839 SFZKSMYOHLQJPL-XWDORNJCSA-N 385.552 4.418 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCS[C@H](c2cccs2)CC1 219546512 FYBDQBRFRFWPCD-HNNXBMFYSA-N 391.942 4.410 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223607462 COFXMGLZRMWLLU-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCC 224109080 WHCGVJGRGIQCLM-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB Cc1cccc(OCCNC(=O)CCCN2C(=O)c3cccc4cccc2c34)c1 224556457 LADDPPGEESCDFK-UHFFFAOYSA-N 388.467 4.084 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(Cc2ccccc2)CC1 225059058 AXDAFTBKABMVMB-XMMPIXPASA-N 392.543 4.067 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225441908 MLMRIGYYZFZCTF-NHCUHLMSSA-N 394.559 4.302 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@H](N2CCc3ccccc3C2)C1 225686136 NVVCQWXZDKBLQI-VWLOTQADSA-N 396.534 4.478 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1)CCCC2 225726143 OAYVMVDZYWVQEX-UHFFFAOYSA-N 385.407 4.394 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 238814988 BFSRHNIJNGPQNB-CQSZACIVSA-N 385.514 4.296 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257240687 HURVEXUMYWOBAT-IBGZPJMESA-N 377.444 4.036 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccc(C(=O)O)c3)nc2)CC1 257247123 IXPLFHMCAALLNW-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1cc(Nc2cccc(CC3CCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257285713 PIKSAZIDMARFPZ-UHFFFAOYSA-N 381.524 4.218 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1 408628620 VJSFQOPTWRTLIG-UHFFFAOYSA-N 393.468 4.221 0 40 GIAB O=C(NCc1nccnc1-c1ccoc1)C1c2ccccc2Oc2ccccc21 575621441 XUBVAXRWFVZNKN-UHFFFAOYSA-N 383.407 4.291 0 40 GIAB CC(C)(C)OC(=O)N1Cc2ccccc2[C@H](Cc2ccc(F)cc2)[C@@H]1C(=O)O 601013337 CSMVBQYRWYCPQX-RBUKOAKNSA-N 385.435 4.356 0 40 GIAB C[C@H](OCc1ccncc1)C(=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1 633086995 DLJXQMXPZBCCCD-HNNXBMFYSA-N 381.451 4.013 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1C[C@@H]1CCCCN1Cc1ccccc1)c1ccccc1O2 1615614700 JLGWSLKXFOKJCB-XZDHIHRUSA-N 391.515 4.306 0 40 GIAB C[C@@H](NC(=O)N[C@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)CCCC2 1679921591 PQDZCJMKHJXTCM-BFUOFWGJSA-N 386.442 4.208 0 40 GIAB CCC(CC)(CNC(=O)N1CCC[C@@H]2[C@H](O)C(C)(C)[C@@H]21)c1ccc(F)cc1 1687150712 AOVBJNGFWUDGAI-OTWHNJEPSA-N 376.516 4.074 0 40 GIAB COc1ccc(CN(C(C)C)S(=O)(=O)c2cccc(Br)c2)cc1 2297736045 UVMWFFRYZYSBBG-UHFFFAOYSA-N 398.322 4.057 0 40 GIAB CCc1cc(I)ccc1NC(=O)c1ccccc1OC 725036 GQFKVVQTUSCWHB-UHFFFAOYSA-N 381.213 4.115 0 40 GIAB CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 780431 MNOXONMQJVDQGL-UHFFFAOYSA-N 386.879 4.230 0 40 GIAB CC(C)(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2622751 FTPGFIKYMOLTNK-UHFFFAOYSA-N 395.484 4.370 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(C)c1)c1ccccc1 3217153 MRRABOPPGBGTKM-INIZCTEOSA-N 390.277 4.433 0 40 GIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 3283200 MVDVDMBRKBDPHH-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1 3357596 KHSHUHYOFFITPZ-LLVKDONJSA-N 395.381 4.112 0 40 GIAB O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 3363077 KGJRUBUHUGWFDS-UHFFFAOYSA-N 394.478 4.259 0 40 GIAB CCCOc1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 3453047 ABXPRYUZTXCAPN-UHFFFAOYSA-N 375.368 4.175 0 40 GIAB CCOc1ccc(C(=O)NCCc2csc(-c3ccc(OC)cc3)n2)cc1 4167109 DNTARDRKGIILLS-UHFFFAOYSA-N 382.485 4.190 0 40 GIAB COc1cc2cc([C@H]3CC(c4ccco4)=NN3C(C)=O)c(Cl)nc2cc1OC 4318418 BVFCOZVLKQDKDF-MRXNPFEDSA-N 399.834 4.196 0 40 GIAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)ccc1OCC(C)C 4333139 SCWTUSYVFABRGR-INIZCTEOSA-N 385.460 4.222 0 40 GIAB COc1cccc(-c2coc3c2c(C)cc2oc(=O)c(CC(=O)O)c(C)c23)c1 4540393 MTUSSCJTCSUXTJ-UHFFFAOYSA-N 378.380 4.459 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)CSC(=S)N(C)C3CCCCC3)sc2C1 4680242 SEJGOVLKAMUSSG-GFCCVEGCSA-N 397.635 4.489 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)CC(C)C)c3ncnn32)cc1 4816744 LCVFAQIDMALGTQ-LEWJYISDSA-N 390.487 4.400 0 40 GIAB CCc1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 4843933 FTVSILPTUJPKDD-GFCCVEGCSA-N 398.532 4.244 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccnc1 4860996 HOJTWDVWZHOJJJ-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)n2nc(-c3ccccc3)nc2N1 4965964 HPVOQBXMQZDEHO-HXUWFJFHSA-N 397.438 4.466 0 40 GIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc32)cc1 5267912 ZSVXMEIHBPTFQR-UHFFFAOYSA-N 394.456 4.061 0 40 GIAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC(C)C)nnc12 5280949 BEXYAIWJLUWUNQ-UHFFFAOYSA-N 394.500 4.099 0 40 GIAB Cc1csc(SCc2ccccc2C(=O)OCC(=O)NCCC(C)C)n1 5426533 NPROXFHOLGXECQ-UHFFFAOYSA-N 392.546 4.063 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCC2 5446635 VCSZUOZRQFQEHW-UHFFFAOYSA-N 393.892 4.393 0 40 GIAB CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1c2ccccc2-c2ccccc21 5459671 IGLRIPCXKIJBFI-XMMPIXPASA-N 399.490 4.480 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C)c3)c2)cc1 6339128 WEUQWILQPSARMA-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)cc1 6392197 GGIRBGAATHAZQR-UHFFFAOYSA-N 387.936 4.453 0 40 GIAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N(Cc1ccccc1)c1ccccc1 6553176 GAHNIJNAGTYSFI-QJOMJCCJSA-N 395.466 4.213 0 40 GIAB Cc1ccc(-n2nnc(C(=O)Nc3ccc(Br)cc3)c2C)cc1F 6816538 DGPMCGCILIVIQW-UHFFFAOYSA-N 389.228 4.038 0 40 GIAB O=C(O)/C=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 6882778 FNYWUFRGEYXUFG-QPJJXVBHSA-N 378.178 4.034 0 40 GIAB Cc1ccc(O)c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 6922566 OCYKUXZUDIFBMC-BWWMBTDCSA-N 381.431 4.097 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2cccs2)cc1 7039415 WCDXBRMKXBKGRW-UHFFFAOYSA-N 380.425 4.024 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@@H]2CCCC[C@H]21 7692151 SNRZSZVXLQIWQC-QFBILLFUSA-N 396.560 4.418 0 40 GIAB COc1ccccc1[C@H](CNc1nc(C(F)(F)F)nc2ccccc12)N(C)C 7989384 MAEZHFBYVHNPBQ-INIZCTEOSA-N 390.409 4.372 0 40 GIAB COC(=O)CSCC(=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 8075877 RSCYYYRYGMZTAU-UHFFFAOYSA-N 377.076 4.145 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2C)c(Br)c1 8746421 ZJNQBJJZXQBXAG-UHFFFAOYSA-N 390.306 4.375 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(CC)cc1 8867723 MNZWGGOLAUGIAH-NRFANRHFSA-N 391.467 4.327 0 40 GIAB Cc1ccccc1CSCCNC(=O)C1CCN(Cc2ccccc2)CC1 9062803 YNVZNXJFPWKVFK-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB COc1ccc(CN(C)C(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 9063264 CAFYGOIKTGTCKV-UHFFFAOYSA-N 386.923 4.219 0 40 GIAB O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(-c3ccccn3)nc2c1 9218960 STOIKVXTUZSSTR-UHFFFAOYSA-N 384.848 4.079 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C)cc4)c3)nn12 9594475 VHWMWCVJUGKTBJ-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1 10428197 CLEDQGYATPJFCZ-UHFFFAOYSA-N 384.439 4.165 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)NCCCc1ccccc1Cl 10543246 GVLOMFVUOWTYIQ-UHFFFAOYSA-N 376.280 4.185 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(Cn2cncn2)cc1 11221341 ODCMOKNLTNZZOC-UHFFFAOYSA-N 390.443 4.010 0 40 GIAB CC(C)/C=C/C(=O)N1CCC[C@@H]2CN(C(=O)CCCc3ccccc3)CC[C@@H]21 12454770 ULEVXXPSJXCRSD-WQHODERWSA-N 382.548 4.061 0 40 GIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(SC)cc1 12825152 HYZDJADHFXGQBQ-GOSISDBHSA-N 389.496 4.154 0 40 GIAB CC(C)c1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1 12924202 DZCCBRRATWQRTJ-UHFFFAOYSA-N 395.528 4.489 0 40 GIAB O=C(CCSc1nc2ccccc2s1)Nc1cccc(C(=O)NC2CC2)c1 14228581 GHMPOLCOFIASFA-UHFFFAOYSA-N 397.525 4.309 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@H](c2ccc(C)o2)N2CCC(C)CC2)c1 15860312 NMXUWIDIMJTUAI-OAQYLSRUSA-N 384.520 4.173 0 40 GIAB COc1cccc(NC(=O)COc2cccc3ccc(N4CCCCC4)nc23)c1 16960402 XSFFNFLWOFRGJA-UHFFFAOYSA-N 391.471 4.251 0 40 GIAB CC(=O)c1sc(NC(=O)Cc2noc3ccccc23)nc1-c1ccccc1 19202210 AOGJGACEQLIYST-UHFFFAOYSA-N 377.425 4.335 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN2Cc2cn(C)nc2C)n1 19690873 IFLITPOTSFYUEE-QHCPKHFHSA-N 378.495 4.499 0 40 GIAB Cc1csc(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)n1 22249160 GKJYRLBMHILWRT-UHFFFAOYSA-N 384.408 4.144 0 40 GIAB CCc1nc2sc([C@H](c3ccccc3Cl)N3CCCCC3)c(O)n2n1 22853027 NZFFBJHGUJMTMI-HNNXBMFYSA-N 376.913 4.288 0 40 GIAB Cc1ccc(CN2CCN(C(=O)c3noc4c3C[C@@H](C(C)(C)C)CC4)CC2)cc1 23237099 JRIQWWIAPADBQL-IBGZPJMESA-N 395.547 4.092 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N(C)Cc1cccc(Cl)c1Cl 23296647 OTHCJKHNHZKUKT-MRXNPFEDSA-N 399.343 4.468 0 40 GIAB Cc1ccn2cc(C(=O)N[C@H](c3ccccc3)c3ccc4nc[nH]c4c3)nc2c1 25035336 ODKXREOIXCKWPN-JOCHJYFZSA-N 381.439 4.038 0 40 GIAB O=C(O)c1ccc(CNC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1 27969793 FOIURIIXHQHNIW-UHFFFAOYSA-N 385.803 4.140 0 40 GIAB Cc1ccc(CSc2nnc(Nc3cccc(C)c3C)c(=O)n2C)c(C)c1 28527312 ITWPLSLGBNQNNR-UHFFFAOYSA-N 380.517 4.445 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 30870899 QVBMIUQXMHNWAM-IBGZPJMESA-N 377.506 4.078 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cnn3c(C)cc(C)nc23)cc1 32461030 NNBHVFHOXYRWGX-FQEVSTJZSA-N 378.476 4.112 0 40 GIAB C[C@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N1CCc2ccccc21 32666184 GLIQBRACLTYJNM-INIZCTEOSA-N 388.423 4.009 0 40 GIAB CC(C)c1ccc2[nH]c3nc(SCC(=O)Nc4cccc(O)c4)nnc3c2c1 35289671 HNJVZBXOWRJIDJ-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB CCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc4c(c3)OCCCO4)ccc12 35686473 HTEQNXABTWOGIZ-UHFFFAOYSA-N 394.423 4.087 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)Cc3cn4ccsc4n3)cn2)c1 36390619 XGYSWJBMLQLSJT-UHFFFAOYSA-N 392.484 4.059 0 40 GIAB Cc1nnc(SCCN2CCCC2)c2nn(-c3ccccc3Cl)c(C)c12 36646284 ATWOBPRXKWQMHB-UHFFFAOYSA-N 387.940 4.274 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)OCc2csc(-c3ccsc3)n2)CC1 36784937 LTUZVHZCWYVYKR-UHFFFAOYSA-N 392.546 4.200 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 38755479 VPRIEHVECNIMFN-UHFFFAOYSA-N 393.531 4.311 0 40 GIAB Cc1cccc(CSCCNC(=O)c2ccc(Cn3ccnc3C)cc2)c1 38851668 XXXKIGHRVHDAHI-UHFFFAOYSA-N 379.529 4.211 0 40 GIAB CC(C)c1cc(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c2ccccc2n1 40119327 JMCNXSVCGPCAGK-UHFFFAOYSA-N 375.350 4.318 0 40 GIAB O=C(CCn1ccc2c(Br)cccc21)NCCCc1ccco1 40267773 HFOTVLGGOFAKBY-UHFFFAOYSA-N 375.266 4.136 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1ccsc1)Cc1ccccn1 49521593 AZOGOFLQOQNDCV-FNORWQNLSA-N 378.453 4.114 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4ccccc4F)CC3)c2cc1Cl 54105986 VDJWNGDVPYXHAA-UHFFFAOYSA-N 386.854 4.216 0 40 GIAB biogenic CCCOc1ccc(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc1 57316199 XCKFNYBAVZQXQN-UHFFFAOYSA-N 379.485 4.459 0 40 GIAB COc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)c1 57406513 APPLRNYNZWZDSY-UHFFFAOYSA-N 398.890 4.086 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccccc2Oc2ccccc2)cc1OC 58135856 HRKZZLSBJQPFNL-UHFFFAOYSA-N 399.468 4.321 0 40 GIAB c1ccc(Nc2ccc3nc(C4CCN(Cc5ccccn5)CC4)nn3c2)cc1 63527533 DILWSIBHROZEGW-UHFFFAOYSA-N 384.487 4.248 0 40 GIAB O=C(N1CCc2ccccc2C1)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 65514094 KYDUGHAEDRPGEW-NRFANRHFSA-N 388.433 4.026 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4cc(C)nn4C(C)(C)C)cc13)O[C@@H](C)C2 65589972 VYZGWQMKOBRYPV-ZDUSSCGKSA-N 396.491 4.402 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O 71279229 LPLZYIIVIUAJMY-OAHLLOKOSA-N 385.464 4.300 0 40 GIAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2cnc3onc(C)c3c2)cc1 72066834 DEVQQAGLBCHODY-UHFFFAOYSA-N 394.456 4.384 0 40 GIAB O=C1NCCN1c1cccc(NC(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)c1 72273994 UQWFRNUDMOLLMW-OAQYLSRUSA-N 390.487 4.290 0 40 GIAB CC(C)Oc1ccc(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)cc1 77101147 OSMUGUZRKNNGEV-UHFFFAOYSA-N 393.409 4.133 0 40 GIAB Cc1c(NC(=O)[C@H]2CCCN2c2ncnc3ccccc23)sc2c1CCCC2 89568178 YGHFWUJRQGATEF-GOSISDBHSA-N 392.528 4.486 0 40 GIAB O=C(CN1CCC(=Cc2cc(Cl)ccc2Cl)CC1)NCc1cccnc1 89794020 VXOXLZJVIGKJDT-UHFFFAOYSA-N 390.314 4.184 0 40 GIAB O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCO[C@]2(CCc3ccccc32)C1 89858059 JKRPJWWBWGZDBP-LJQANCHMSA-N 379.353 4.159 0 40 GIAB COCCN1C(=O)[C@H](c2ccccc2)CC12CCN(Cc1ccc(C)s1)CC2 96061351 CRBBETIQHLSYSR-NRFANRHFSA-N 398.572 4.054 0 40 GIAB C[C@@H](CCCOc1ccccc1C(N)=O)N[C@@H](c1cc(F)ccc1F)C1CC1 97162375 GUCHTVJBFCKGEI-LHSJRXKWSA-N 388.458 4.352 0 40 GIAB COc1ccccc1-c1cc(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)on1 102607440 HRMYFPDPYFKHBA-SNTCSEMISA-N 397.471 4.115 0 40 GIAB O=C1Nc2ccccc2N2[C@H](c3ccc(F)cc3)N(c3ccccc3)C(=O)C[C@H]12 110542970 SOPMHGITVROBIP-NFBKMPQASA-N 387.414 4.089 0 40 GIAB COc1ccc(CNC(=O)CCc2ccc(Cl)cc2Cl)c(OC)c1OC 121603762 XMEBZJKFXNYDCN-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB NC(=O)c1ccccc1Nc1cccc(-c2cn(CCC3CCCC3)nn2)c1 169312798 JVKHKNXEQDIDAW-UHFFFAOYSA-N 375.476 4.368 0 40 GIAB CCOc1cc(C(=O)OC)cc(Br)c1OCc1ccccc1F 216831195 JWHBEPYRKKPIGA-UHFFFAOYSA-N 383.213 4.353 0 40 GIAB O=C(c1cccc(-n2cccn2)c1)N1CCS[C@H](c2ccccc2F)CC1 219122652 MWYXRFDSYHLZHH-FQEVSTJZSA-N 381.476 4.332 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219381867 NWKIOELYZWYISF-LJQANCHMSA-N 393.487 4.478 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220559219 WHTGQBZMRPTXAG-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 222442263 WHBFRCXOSCXBBU-CQSZACIVSA-N 393.314 4.008 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1nccs1 222817842 JEZNVZWPDAZIPN-QZTJIDSGSA-N 397.573 4.327 0 40 GIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223846352 LCSQXRLRISNQIS-UXHICEINSA-N 378.501 4.347 0 40 GIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc1 224596245 IAQLLJBQBPQVPM-UHFFFAOYSA-N 397.496 4.489 0 40 GIAB CCOc1ccccc1NC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1 244152447 UVSGDTBVROXJAR-UHFFFAOYSA-N 386.879 4.230 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)c1 257214334 CLPZXGVPSGQGFH-IBGZPJMESA-N 398.894 4.178 0 40 GIAB Cc1nnc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)o1 257219273 DGGABLXJYRVKCI-FQEVSTJZSA-N 377.444 4.470 0 40 GIAB O=C(c1cccc(O)n1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257321379 WBKRPPZSDHNWLZ-OAHLLOKOSA-N 397.862 4.039 0 40 GIAB CCc1ccccc1Nc1noc2c1CN(C(=O)[C@H]1CC[C@H](OC)CC1)CC2 257331557 XTITWWFCFCKTSN-QAQDUYKDSA-N 383.492 4.071 0 40 GIAB O=C(c1ccsc1)N1C[C@]2(CCN(Cc3ccsc3)C2)c2ncccc21 306138134 RPZRQRJTAJJQKA-HXUWFJFHSA-N 381.526 4.009 0 40 GIAB CCOc1cc(C(=S)NCCOC)ccc1OCc1ccc(Cl)cc1 408572214 FRDMJWDAPCOSIX-UHFFFAOYSA-N 379.909 4.229 0 40 GIAB CCCCOC(=O)c1cc(NC(=O)COc2ccc(C=O)cc2)ccc1Cl 408599512 IFCCUJINTDFTLV-UHFFFAOYSA-N 389.835 4.127 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(F)c1 408621206 LQIBKZNILZVSGJ-UHFFFAOYSA-N 397.269 4.032 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408707793 LZHHMRRSMLNUOX-LBPRGKRZSA-N 397.689 4.316 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)COc1ccc(Cl)cc1Cl 408713982 FMNIPAIWTGETDG-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Cl)c(C)c3)o2)cc1 408714831 XLWUHPZQOCDHNP-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 524730912 BRVCFIHUCOPTOF-PBXDDXTRSA-N 389.543 4.063 0 40 GIAB biogenic CC1(C)C[C@H](NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)c2ccc(F)cc2O1 532539357 SRJREEAMHVYYSZ-IBGZPJMESA-N 397.425 4.112 0 40 GIAB Cc1nn2c(CNc3ccc(C(=O)N(C)C4CCCCC4)cc3)c(C)nc2s1 578056811 PBTGPISAQLCDBR-UHFFFAOYSA-N 397.548 4.424 0 40 GIAB O=C(NCc1cc2c(nc1O)CCC2)N1CC=C(c2cccc3ccccc23)CC1 603608361 NOCLQTVKSPFVRU-UHFFFAOYSA-N 399.494 4.428 0 40 GIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1)c1cn(C)c3cccc(c13)N2 604404347 FIXOPHDITXPGRJ-LJQANCHMSA-N 391.858 4.032 0 40 GIAB biogenic Cc1cnc([C@@H](C)NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)o1 654523403 VLVOHSVTOMRLCN-CQSZACIVSA-N 377.435 4.377 0 40 GIAB Cc1nc(-c2cccc(NC(=O)NCc3cccc(OC4CC4)c3F)c2)no1 665861956 LFLAEQMJGWZDIK-UHFFFAOYSA-N 382.395 4.047 0 40 GIAB CC(C)[C@@H](CCN(C)C(=O)c1ncsc1C1CC1)NC(=O)OC(C)(C)C 1615610977 SBABAXUSICIRBL-CQSZACIVSA-N 381.542 4.032 0 40 GIAB CC(C)c1nc2ccccc2n1C1CN(C(=O)c2ccc(C(F)(F)F)nc2)C1 1888897031 MAXWGAJKXAQMBJ-UHFFFAOYSA-N 388.393 4.271 0 40 GIAB c1cc(-c2cnc3nc(C4CCN(CC5CCOCC5)CC4)ccc3c2)ccn1 2086889803 JKXPVKMRYOQMPT-UHFFFAOYSA-N 388.515 4.298 0 40 GIAB O=C1CCCc2oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3c21 816415 CEYISJWRSXTATM-UHFFFAOYSA-N 392.436 4.301 0 40 GIAB Cc1cc(S[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)ncn1 940219 UECTZUBVRIMGJW-ZDUSSCGKSA-N 376.696 4.003 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)OC1CCCCC1 1224411 JFCDWNRLDPJBGC-UHFFFAOYSA-N 383.473 4.495 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2Cl)c1 1343648 HYBJQQKRUSSXCX-SFHVURJKSA-N 385.851 4.178 0 40 GIAB CCOc1ccc(-c2nnc(N(C(=O)COc3ccccc3)C(C)C)s2)cc1 1345578 YIPGMYANFHMEPE-UHFFFAOYSA-N 397.500 4.424 0 40 GIAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)C(F)(F)F)c(=O)[nH]c2c1C 1359447 OJFLFKHACSHAGR-UHFFFAOYSA-N 394.418 4.298 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)Nc3ccccc3F)C3CC3)cc2c1 1364845 YRKPRULVFMALIG-UHFFFAOYSA-N 395.434 4.262 0 40 GIAB Cc1ccc(CN2C(=O)[C@H]3CSCN3c3ccc(C(F)(F)F)cc32)cc1 1384507 WVUFPZZDAJWELK-QGZVFWFLSA-N 378.419 4.440 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(C)c2)cc1 1512942 GGPMCWJEJGARAS-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2091925 LNWPMXUPDMLUGL-OAHLLOKOSA-N 389.448 4.009 0 40 GIAB biogenic COc1ccc(CCNc2ncnc3c2[nH]c2ccc(Cl)cc23)cc1OC 2414067 IWXLLSXVJCLAJE-UHFFFAOYSA-N 382.851 4.436 0 40 GIAB Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)c2c3c(sc2n1)CCC3 2616163 IHQZNQVRXOSGTO-UHFFFAOYSA-N 380.498 4.017 0 40 GIAB Cc1ccc(C)c(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 2620632 LWXDJTJPACEPDG-UHFFFAOYSA-N 383.451 4.314 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)o2)cc1 2637267 YIJJMWRHFFBEDR-ZIAGYGMSSA-N 395.484 4.204 0 40 GIAB COc1cccc(C(=O)NCCSc2ncc(-c3ccc(Cl)cc3)[nH]2)c1 4315771 UZDAXJXALQUMLS-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1OC 4353952 LODVAECBJZJURT-UHFFFAOYSA-N 380.400 4.051 0 40 GIAB CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(F)cc(F)cc2s1 4359426 WKJWEABEDQALTM-UHFFFAOYSA-N 389.471 4.102 0 40 GIAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 4420631 DZOSBVZSBOTTIS-UHFFFAOYSA-N 393.531 4.476 0 40 GIAB N=C(N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 4701018 HWMASQCYVGFFIE-UHFFFAOYSA-N 387.306 4.428 0 40 GIAB COc1ccccc1NC(=O)N1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1)C2 4888175 HVVJCHPKRVFDDC-YQQQUEKLSA-N 393.487 4.043 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(Cl)c1 4888262 RREISCSDCSLLDX-ALOPSCKCSA-N 377.916 4.420 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1cccs1 4979517 XCHMIUJHOOZZTM-BFYDXBDKSA-N 380.506 4.258 0 40 GIAB O=C(c1ccccc1)[C@H]1C(/C=C/c2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 5270998 CBAZFOCQDJTTPE-YDMGGKLESA-N 394.430 4.433 0 40 GIAB CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 5404538 YUCPNQXTOZAQRL-UHFFFAOYSA-N 388.467 4.129 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1 5448552 QTMQTONEZOPIOM-UHFFFAOYSA-N 386.908 4.429 0 40 GIAB O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cncs1 5903089 HBXRIRMNIOKUDN-UHFFFAOYSA-N 378.482 4.484 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1 6105382 SASQAOYDPROLBC-ZDUSSCGKSA-N 389.484 4.235 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)N1CCN(c2ccccc2F)CC1 6269449 XHMKITBJPSVBBM-UHFFFAOYSA-N 396.890 4.200 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6301566 LRWZCQSKMWVIIM-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)o2)c(OC)c1 6441412 RTPBAZMFWHIEPR-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)NCCc1ccc(Cl)cc1 6634635 NNQFPCVNLVRZGQ-GOSISDBHSA-N 398.919 4.166 0 40 GIAB NC(=O)CSc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 6789869 VXMVNIGRQDMGDU-UHFFFAOYSA-N 376.481 4.035 0 40 GIAB O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc(Oc2ccccc2)cc1 6889847 WQEQWTIHVDHJSI-NRFANRHFSA-N 390.439 4.051 0 40 GIAB Cc1nnc2c(Nc3cccc(O)c3)nc3ccc(C(=O)c4ccccc4)cc3n12 7504041 ONVYPDFZVWNIEA-UHFFFAOYSA-N 395.422 4.266 0 40 GIAB CCOc1ccccc1-n1c(SC[C@@H]2CCCCO2)nnc1-c1cccnc1 7979609 MTQQQGYMFKIMOV-KRWDZBQOSA-N 396.516 4.389 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 8041761 NSJGVQCZWUBSII-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccc(Cl)s1 8131725 VQGLXFHQSJUSHB-UHFFFAOYSA-N 381.910 4.278 0 40 GIAB O=c1c2ccc(Cl)cc2nc(SCc2ccccn2)n1Cc1ccco1 8779672 UGGDWQATCJJNQO-UHFFFAOYSA-N 383.860 4.379 0 40 GIAB CCc1nc2ccccc2n1CC(=O)NCc1ccccc1COc1ccccc1 9115476 YAPQPJBUBNPTDN-UHFFFAOYSA-N 399.494 4.494 0 40 GIAB c1ccc(Cn2c(SC[C@@H]3COc4ccccc4O3)nnc2C2CC2)cc1 9217667 DNDDIFASYSLIGW-KRWDZBQOSA-N 379.485 4.136 0 40 GIAB CCc1nnc2sc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nn12 9252410 ZUYXVFHJNOXPNS-MDWZMJQESA-N 375.457 4.067 0 40 GIAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccc2c(c1)CCC2 9835964 PFLGQWDNCSORBY-UHFFFAOYSA-N 399.494 4.156 0 40 GIAB CCN1C[C@H](CN(C)C(=O)Nc2nc3ccccc3s2)Oc2ccccc21 9978925 RKMVLTFAZMKXQG-AWEZNQCLSA-N 382.489 4.048 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(C)c(C)c3)C[C@H]21 10214616 BERCESRIJBEJIJ-OAQYLSRUSA-N 391.515 4.277 0 40 GIAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2cccc3ccccc23)cc1 10218751 YRHJLXAINZNLBK-UHFFFAOYSA-N 383.469 4.041 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)Nc1cccc(/C=C/c2ccccn2)c1 10394822 OLKPNGFRUISIBE-BQYQJAHWSA-N 397.438 4.268 0 40 GIAB CC(C)(C)c1n[nH]c(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1 12260328 QZSRZZNIEKMLOY-UHFFFAOYSA-N 380.517 4.428 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)cc1)c1cccs1 12523378 HMKCIAHLCUBDGU-GOSISDBHSA-N 377.469 4.373 0 40 GIAB Cn1ccnc1SCc1nc2ccccc2c(=O)n1CCCc1ccccc1 12540022 CHIOJXGNYNILKH-UHFFFAOYSA-N 390.512 4.055 0 40 GIAB Cn1ccnc1[C@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1 12559641 FXPICZJZOCEIRC-GOSISDBHSA-N 390.270 4.012 0 40 GIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 12951075 VWCIMHHIFLZIFE-UHFFFAOYSA-N 396.468 4.493 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)c1 13228234 JACKGPDZERBULH-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB C[C@H](NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1 14123955 MISIJWMSDPJDPA-INIZCTEOSA-N 376.456 4.290 0 40 GIAB Cc1cc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)ccc1N1CCCC1 14347971 GIIMIEMLRBQFCN-GOSISDBHSA-N 377.488 4.125 0 40 GIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 14357237 WTBLNEAHRWVPGM-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 15602316 HLSWIGSVGBSXEV-FQEVSTJZSA-N 395.503 4.038 0 40 GIAB COc1ccc(C2(CNC(=O)C34CC5CC(CC(C5)C3)C4)CCOCC2)cc1 16969069 QGKFJSJPYRAKEM-UHFFFAOYSA-N 383.532 4.076 0 40 GIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)cc1 17078541 XVAGTLDLFHTHKS-UHFFFAOYSA-N 384.501 4.387 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccc(C)n2)C1 19236132 PEJKXLDCIKBGCR-AREMUKBSSA-N 399.538 4.238 0 40 GIAB O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccc(N2C(=O)CCC2=O)cc1 19336823 FPQKICBAVXRXRZ-UHFFFAOYSA-N 388.398 4.398 0 40 GIAB CC(C)c1cc(C(=O)N2CCCCC[C@@H]3[C@@H]2[C@H](c2cccc(F)c2)CN3C)n[nH]1 19451851 UTNYBZZSXBZARF-BWAGFHJFSA-N 398.526 4.155 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(C)c3)CC[C@H]21 19499196 WCPXJSOUIKKHCM-DNVJHFABSA-N 380.507 4.361 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19558169 ZGUIPJOYDOVTOV-LJQANCHMSA-N 396.466 4.127 0 40 GIAB COc1ccc(F)cc1[C@H](O)CN1CCC(c2noc3cc(F)ccc23)CC1 19559127 WTUXZKNRAOMVQQ-GOSISDBHSA-N 388.414 4.028 0 40 GIAB CCCc1ccc(OCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)o2)c(OC)c1 19798441 XETBTFKFBWTEHT-HOTGVXAUSA-N 387.476 4.069 0 40 GIAB CC(=O)c1ccccc1NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 21248181 QIKWWYRGLSUSGF-UHFFFAOYSA-N 378.428 4.254 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2csc(-c3ccsc3)n2)nc1C 21597804 JOKCIOJXBRZFNV-UHFFFAOYSA-N 379.488 4.066 0 40 GIAB CCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)c2cc(Cl)ccc21 22235036 JSMVNYYLOULGTK-IBGZPJMESA-N 380.875 4.482 0 40 GIAB O=c1[nH]c(N2CCc3ccccc3C2)nc2nccc(-c3ccc(Cl)cc3)c12 22606777 BYDYCVHYQMNVHW-UHFFFAOYSA-N 388.858 4.201 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCc2[nH]c3ccccc3c2C1 22976663 ZAFZMMZLGOJXCI-UHFFFAOYSA-N 377.469 4.320 0 40 GIAB O=C1NC2(CCCCC2)C(=O)N1CN(Cc1ccc(F)cc1)C1CCCCC1 26636519 VLUKDOZFOJOOFY-UHFFFAOYSA-N 387.499 4.173 0 40 GIAB Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(OCC(C)C)cc1 27664649 XOAWLKPGEAPGLU-UHFFFAOYSA-N 395.459 4.406 0 40 GIAB COc1ccc(-c2csc(CCNC(=O)c3ccc(F)c(F)c3F)n2)cc1 31848968 SLGVZSDFBORMSY-UHFFFAOYSA-N 392.402 4.209 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)NCc1ccc(CN2CCCC2)cc1 32744831 PDLKHTIJUIDZKC-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CC(C)c1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1 35313169 SJMMFQQJSDCUNW-UHFFFAOYSA-N 379.504 4.370 0 40 GIAB C[C@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)Cc1c(F)cccc1Cl 36396408 NWJYVJGBHAEDRH-SNVBAGLBSA-N 390.263 4.075 0 40 GIAB CC[C@@H](NC(=O)c1cc(-c2cnn(C)c2)nc2onc(C)c12)c1ccc(C)cc1 36619035 DYHHPPXFTFEZLF-GOSISDBHSA-N 389.459 4.121 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCOc3ccccc32)ccc1OC(F)F 36748024 MYIIGBLCPWZCTB-CSKARUKUSA-N 375.371 4.126 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccsc2)n1)NCCC1=CCCCC1 38739697 AZAQQKMBQHZALH-UHFFFAOYSA-N 375.519 4.006 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 40133237 PXNNOTNHODLLFS-RYQXAFMISA-N 381.495 4.112 0 40 GIAB O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3ccc(Br)cc3)c12 40372991 OKPVAOWGQYFGQY-UHFFFAOYSA-N 393.244 4.491 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cccnc2)cc1OC(C)C 44917910 QGJDNHRLKIAYMH-MRXNPFEDSA-N 378.432 4.187 0 40 GIAB CC(=O)N(c1nc(C)c(C(=O)Nc2cc(Cl)ccc2O)s1)C1CCCC1 44918108 LJNVOKNMVLDMPM-UHFFFAOYSA-N 393.896 4.358 0 40 GIAB Cc1ccn(C(=O)c2ccc(-c3nc(C)no3)cc2)/c(=N/C2CCCCC2)c1 48309047 KHGIKCUYCIHLED-HIXSDJFHSA-N 376.460 4.077 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2ccccc2N2CCCC2)c1 48399847 SIUZDQBRKMKZIF-UHFFFAOYSA-N 394.519 4.089 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N(Cc1cccnc1)C[C@H]1CCCO1 55799816 OIDROIFJYLWASZ-GOSISDBHSA-N 379.485 4.027 0 40 GIAB Cc1csc(COc2ccc(C(=O)N3CCn4c3nc3ccccc34)cc2)n1 56907656 JAFFGDIZLPWBII-UHFFFAOYSA-N 390.468 4.041 0 40 GIAB C[C@@H](OC[C@@H](O)CNCc1nc2ccccc2s1)c1ccc(Cl)cc1 58160601 GNEPNPIGKRSFBF-CJNGLKHVSA-N 376.909 4.178 0 40 GIAB CCSc1ccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cn1 58438768 GXPOTUANSLMBHE-INIZCTEOSA-N 385.489 4.334 0 40 GIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2cccc(O)c2)cc1 61719676 ASKIHWFTVVEKBO-HNNXBMFYSA-N 395.436 4.302 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2cccnc2)no1 71844361 YKRUWJZUNIHBBP-VQTJNVASSA-N 390.487 4.249 0 40 GIAB CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1Cc1ncc[nH]1 72370650 QTLLLPDIZIHPTE-MRXNPFEDSA-N 396.560 4.314 0 40 GIAB COc1ccc(CCNc2ncc(-c3cnccn3)c(-c3ccoc3C)n2)cc1 72396874 PFPFPUMNJOSODT-UHFFFAOYSA-N 387.443 4.165 0 40 GIAB Cc1nc(-c2ccc(C)c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)c2)n[nH]1 79013640 DWLCMIPYHWSDFZ-CYBMUJFWSA-N 384.867 4.456 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCCc3nc4c(s3)CCCC4)o2)cc1 83843747 BNVZOTANGAIQMC-UHFFFAOYSA-N 394.496 4.457 0 40 GIAB CC[C@@H](O)CN1CCC(Nc2nc(C)nc3scc(-c4ccccc4)c23)CC1 95443239 PXEQFZWTONICAA-GOSISDBHSA-N 396.560 4.314 0 40 GIAB Cc1nc([C@H](NCc2cc(C)c(Br)s2)c2ccccc2)n[nH]1 95967380 YIJUVBANWGVNBJ-CQSZACIVSA-N 377.311 4.125 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cc(Cl)c(Cl)cn1 97010720 XRVJMDKDCQHSIZ-UHFFFAOYSA-N 398.315 4.257 0 40 GIAB O=C(N[C@@H](Cc1ccncc1)CC1CCCC1)c1cccc(OCC(F)F)n1 97108904 VFRFKJPAHUFNRX-QGZVFWFLSA-N 389.446 4.042 0 40 GIAB O=C(Cc1ccccc1Cl)NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1 98212597 KDSVOSQBWITBOW-UHFFFAOYSA-N 394.906 4.058 0 40 GIAB O=C(c1cc2c(s1)CCC2)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 102357235 QBEAKQZVEMMVPX-HNNXBMFYSA-N 397.475 4.446 0 40 GIAB C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 118915241 QEEBRPGZBVVINN-SVXFUOERSA-N 386.532 4.242 0 40 GIAB Cc1c(C(N)=O)c2ccccc2n1C(=O)COc1ccc(Cl)cc1Cl 216749264 BPFHUAOXVQCUQP-UHFFFAOYSA-N 377.227 4.075 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219310178 SCBVIJLCXKRZGB-LJQANCHMSA-N 388.439 4.355 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c(C)c1 219538503 OCUITOAVVWRHOA-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1cc(C)cc(C)c1 219554769 XRDCCPURYAQOAF-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223079358 BEVMZRRDVILOBB-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 223604792 KAXMDHUWZARRAK-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(C)=O 224783126 SHLKFTHPOITWRS-UHFFFAOYSA-N 384.910 4.130 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)c1 225918585 YLBYGVQTSPLIND-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCC[C@H]1C 245228370 SWPXVCDCIBEVTP-UCIFNYQRSA-N 383.410 4.345 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1OCC 408586346 NQPPGSYZETUQHT-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408602750 DOBHHTXPNFYGQO-HNNXBMFYSA-N 397.283 4.219 0 40 GIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409123377 GQOCSAUHCPWZQU-KBVGCWLLSA-N 399.896 4.209 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)cc1 409173443 NFMBBAOZNWKSSJ-IGHDPAQPSA-N 392.480 4.480 0 40 GIAB O=C(N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F)c1cncnc1C1CC1 568720070 MHKWGOYKMQMSJO-YOEHRIQHSA-N 375.394 4.439 0 40 GIAB O=C(c1nc2ccccc2cc1Cl)N1CCc2c(cnn2-c2ccccc2)C1 574084772 SAKAJUGEFABYBG-UHFFFAOYSA-N 388.858 4.272 0 40 GIAB O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccccc1Cl 575618432 BIYSQPIZSLTHMT-UHFFFAOYSA-N 387.892 4.341 0 40 GIAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(C3CCC(C)(C)CC3)C2)c1 585281793 ASUFCNUYFCGBSL-QHCPKHFHSA-N 375.553 4.023 0 40 GIAB Cc1cc(=NC(=O)N2CCC[C@H](c3ccc(F)c(F)c3)C2)[nH]n1[C@H](C)C1CC1 626494807 YDKXOGVECRFZGY-PBHICJAKSA-N 388.462 4.274 0 40 GIAB Cc1cc(=NC(=O)N2CCC[C@@H](c3ccc(F)c(F)c3)C2)[nH]n1[C@@H](C)C1CC1 626494809 YDKXOGVECRFZGY-WMLDXEAASA-N 388.462 4.274 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC2(CC1)CC2(F)F 650599823 CQNXWOADTORORC-UHFFFAOYSA-N 394.425 4.196 0 40 GIAB O=C(c1ccc2c(c1)CCOC2)N(CCc1ccccn1)Cc1ccc(F)cc1 667973632 YMLXYOLSNNGRID-UHFFFAOYSA-N 390.458 4.179 0 40 GIAB CC1(C)CN(C(=O)[C@H]2Cc3ccccc3O2)c2cc(C(F)(F)F)ccc2O1 1535718938 VXVGRDPZGAGGAX-QGZVFWFLSA-N 377.362 4.213 0 40 GIAB Cc1nc2ccccn2c1CNC(=O)c1c(-c2ccccc2Cl)noc1C 1586074669 CRSCBMROFCDKSX-UHFFFAOYSA-N 380.835 4.190 0 40 GIAB COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615161436 XPOOFAPXOGWHCV-NQIIRXRSSA-N 396.506 4.283 0 40 GIAB CC1(C)OC(c2cccc(NS(=O)(=O)Cc3ccccc3)c2)OC1(C)C 643382 FYXADNKJBMFWKN-UHFFFAOYSA-N 375.490 4.231 0 40 GIAB Cc1ccccc1OCC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 781730 AKSHUPAGGWDHSO-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB O=c1oc2ccc(Br)cc2cc1-c1nnc(-c2cccc(F)c2)o1 846030 LBLQTLNWCIEAQC-UHFFFAOYSA-N 387.164 4.412 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCc3ccccc32)cc1 855415 MBBGUYCDCZTULW-UHFFFAOYSA-N 392.480 4.271 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4[C@@H](C)CCC[C@H]4C)n3c2c1 903065 TVYZPBMGDFTELO-IYBDPMFKSA-N 382.533 4.381 0 40 GIAB COC(=O)c1c(NC(=O)/C=C/c2ccccc2OC)sc2c1CC[C@@H](C)C2 941479 BQUSAYVNUJFPII-YGNAEDSMSA-N 385.485 4.320 0 40 GIAB O=c1c2ccccc2nc(-c2ccncc2)n1-c1ccc(Br)cc1 1081617 BBKNTOCEBRHALK-UHFFFAOYSA-N 378.229 4.210 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCC[C@@H]4C)n3c2cc1C 1223245 XETPKLBDGGRNLI-INIZCTEOSA-N 382.533 4.301 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3Cl)C[C@@H]21 1300850 GJSIOAPYXAYQNJ-IBGZPJMESA-N 397.906 4.314 0 40 GIAB FC(F)(F)c1cc(-c2ccc3ccccc3c2)nn1C(=S)N1CCOCC1 1413562 CJXNQLWUHSPVSC-UHFFFAOYSA-N 391.418 4.187 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O 2247971 IRZNQEOPNGBRNC-GXTWGEPZSA-N 399.299 4.205 0 40 GIAB COc1cc(NC(=O)COc2c(C)cc(Cl)cc2C)cc(OC)c1OC 3284153 IQADDKRKCVLVOU-UHFFFAOYSA-N 379.840 4.000 0 40 GIAB CCNC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 3487642 RBLRISDFTDPZJP-UHFFFAOYSA-N 386.502 4.302 0 40 GIAB Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)COc1ccc(Cl)cc1 4033098 LTSXJQNIAGALPO-UHFFFAOYSA-N 392.846 4.376 0 40 GIAB CC(C)(C)n1nc2c(c1NC(=O)c1ccc(-c3ccccc3)cc1)C[S@](=O)C2 4106230 MAEMQTMUQPUDFK-MUUNZHRXSA-N 393.512 4.320 0 40 GIAB NC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCCCC2 4134725 HIWJRTKZVUEXFT-UHFFFAOYSA-N 382.407 4.387 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(OCC)cc2)c(=O)c2ccccc21 4193406 RSGZYTXRUSMZRC-UHFFFAOYSA-N 385.485 4.033 0 40 GIAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OC)cc2OC)cc1 4746967 VHDRHKFUMDYSEX-ZDUSSCGKSA-N 388.489 4.008 0 40 GIAB Cc1c(OCC(=O)N2CCC[C@@H](C)C2)ccc2c3c(c(=O)oc12)CCCCC3 4747526 NAUFEQTVWRWZJF-OAHLLOKOSA-N 383.488 4.008 0 40 GIAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1 4813950 XYLBJEFOOPUJTD-AREMUKBSSA-N 399.490 4.353 0 40 GIAB Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NCC3CCCCC3)CC2)n1 4966767 HEJQQOCYQGDUHF-UHFFFAOYSA-N 392.547 4.365 0 40 GIAB Cc1ccc2cccc(OCC(=O)Nc3ccc(Br)cc3F)c2n1 5198598 CAMPXLFOTWAGPV-UHFFFAOYSA-N 389.224 4.462 0 40 GIAB Cc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c(C)c1 5268022 BEYWKVMIETXHIC-UHFFFAOYSA-N 380.469 4.379 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)NCc3ccco3)c(Cl)c12 5313878 FDKGYMOFCHLPRR-UHFFFAOYSA-N 384.798 4.044 0 40 GIAB CCN(CC)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1N 5526357 BTAYWUMWKGSCCF-UHFFFAOYSA-N 388.320 4.223 0 40 GIAB O=C(N/C(=C/c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1)c1ccccc1 5606744 HVXKWYMQSIPYSG-XDHOZWIPSA-N 383.407 4.220 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2n1 5884275 MFSLCIQTMBLHRI-UHFFFAOYSA-N 382.363 4.243 0 40 GIAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 5937618 WYAKTOVKGLAKPY-SFHVURJKSA-N 394.496 4.127 0 40 GIAB COc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c(OC)c1 6786761 OBSOVUVGNNPZDM-QGZVFWFLSA-N 397.500 4.089 0 40 GIAB COc1ccc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c(OC)c1 6787411 OPKAVZXCFVJTTP-UHFFFAOYSA-N 396.443 4.069 0 40 GIAB Cn1c(Cc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)nc2ccccc21 7119384 SKQWGWFVGLOCRQ-UHFFFAOYSA-N 388.496 4.414 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 7235898 KBBWMWGVBMBKBV-UHFFFAOYSA-N 384.480 4.475 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1 7927162 OWXHUESXHYSSQX-CQSZACIVSA-N 382.888 4.160 0 40 GIAB CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 7968735 FPXCTUQMJXQCFZ-UHFFFAOYSA-N 384.863 4.034 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COc1ccc(Cl)cc1 8009537 VIBKTKHEKFZVTH-UHFFFAOYSA-N 383.879 4.180 0 40 GIAB CCc1ccc([C@@H](NS(=O)(=O)c2ccc(OC)cc2)c2cccs2)cc1 8057980 GVURPHSKRBLCSC-HXUWFJFHSA-N 387.526 4.387 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)Sc2nncn2CCc2cccs2)cc1 8735884 BJNMVLJPNFVAFE-AWEZNQCLSA-N 386.546 4.264 0 40 GIAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 9376889 FKUMMIOGNFZOGF-OAHLLOKOSA-N 392.528 4.079 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)cc2)n1 9986797 JGJGPMHYTCPRII-UHFFFAOYSA-N 387.483 4.224 0 40 GIAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 10109605 IJGVJXPUHUEHGW-AEFFLSMTSA-N 399.874 4.026 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccc(N2CCCC2=O)cc1 10454613 OTGGBDAZLMJWII-UHFFFAOYSA-N 384.479 4.339 0 40 GIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccc(F)cc3)c12 11248135 GCVUUQJDLXKRGE-UHFFFAOYSA-N 379.366 4.406 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)Cc4ccc(F)cc4)c3)csc2n1 11768236 VEPAANYVSKQYKZ-UHFFFAOYSA-N 393.443 4.052 0 40 GIAB COc1ccc(-c2cnc3c(c2)CN(C(=O)c2csc(C)c2)CC3)cc1OC 12144155 CTBKKKVWWUZMIR-UHFFFAOYSA-N 394.496 4.334 0 40 GIAB COc1cc(Nc2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)nc(C)n1 12225317 QSGATYGKBLOVFS-UHFFFAOYSA-N 398.850 4.452 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cnn(Cc4ccccc4Cl)c3)cnc21 12795268 AIEJQEFQJJGXQH-UHFFFAOYSA-N 394.866 4.163 0 40 GIAB Cc1oc2cc(OCc3ccc(C(N)=O)cc3)ccc2c(=O)c1-c1ccccc1 12810371 XBVXDSZGLUMQDU-UHFFFAOYSA-N 385.419 4.446 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCc1nc(-c2cccc(Cl)c2)no1 12986438 JARLDNHDXDHWSI-DOMZBBRYSA-N 379.913 4.318 0 40 GIAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCC(O)CC2)cc1 14139149 SIJHJLCJDOMTRH-UHFFFAOYSA-N 393.462 4.020 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1cccs1 14142421 LDPNDYAVSWRSIP-OAHLLOKOSA-N 379.485 4.290 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)OCCOc1ccc(Br)cc1 14644089 NDDKYMXATUITLF-UHFFFAOYSA-N 388.261 4.485 0 40 GIAB COc1ccc(-n2c3c(c(SCc4ccc(C)cc4)nc2=O)CCC3)cc1 15840445 SPKYDOCTVBHKLB-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC([C@H](NC(=O)C2CC2)c2ccccn2)CC1 19014357 FLVAFNGTIQGZHB-VSRFVYNTSA-N 389.543 4.464 0 40 GIAB Cc1nc(CC(=O)N2CCCCC[C@@H]3N[C@H](Cc4ccccc4)C[C@@]32C)cs1 19713492 SBWUWJUKGXLUJJ-NWSQWKLXSA-N 397.588 4.129 0 40 GIAB COc1ccccc1CN1COc2c(Cl)cc3c4c(c(=O)oc3c2C1)CCC4 19882378 FEQWKECLOVITSL-UHFFFAOYSA-N 397.858 4.296 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1cccc(Br)c1 20137979 ZDWFZJGQMYPICN-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(C(=O)O)ccc1C 20143086 PESBWHBIIGWXET-UHFFFAOYSA-N 378.222 4.025 0 40 GIAB S=c1n(-c2ccccc2)cnn1CN1CCC(c2nc3ccccc3o2)CC1 22340338 RWTUUOPONXXPPY-UHFFFAOYSA-N 391.500 4.382 0 40 GIAB C[C@H](NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccc(Cl)c(Cl)c1 23870985 VKOGHDUBJKQKFY-RMLUDKJBSA-N 399.101 4.298 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1)c1cccs1 24033215 YJSSPCPXKLFLHH-UHFFFAOYSA-N 389.436 4.094 0 40 GIAB CCNc1nc(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2ccccc12 24504272 CLVPBSNVFCUTMC-MAUKXSAKSA-N 384.549 4.335 0 40 GIAB CCc1ccc(OCC(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1 27990144 KRMJGBFRZXQWOM-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB CN(C)[C@@H](CNC(=O)COc1ccccc1Cl)c1ccc(C(C)(C)C)cc1 28289305 LCERSQHSYDQFNB-IBGZPJMESA-N 388.939 4.435 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccco1)Cc1ccccc1Cl 28405151 QYBXJTDYWSKIGB-HXUWFJFHSA-N 383.831 4.302 0 40 GIAB O=C(c1ccoc1)N1CCC(C(=O)N(Cc2ccccc2)c2ccccc2)CC1 28408272 ZXWITLLQISZAPA-UHFFFAOYSA-N 388.467 4.365 0 40 GIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1cnnn1)c1ccc(-c2ccccc2)cc1 29098727 FPQSTIHMEPHPJB-WZONZLPQSA-N 397.482 4.001 0 40 GIAB C[C@@H](N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(Cl)cc1Cl 30282946 PRXSLNLPJIDJFU-KUHUBIRLSA-N 393.314 4.244 0 40 GIAB O=C(CCCNC(=O)NC1CCCCC1)NCc1ccc(Cl)cc1Cl 30679670 UMUPRXTYUBAIFX-UHFFFAOYSA-N 386.323 4.022 0 40 GIAB CC(C)C(=O)N1N=C(C2CC2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 32608398 ZJTIVAGEZSVKEP-INIZCTEOSA-N 385.851 4.312 0 40 GIAB Cc1ccc2nc(C)cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)c2c1 32768299 PVBKACVYAFUEDO-UHFFFAOYSA-N 375.472 4.490 0 40 GIAB C[C@H](NC(=O)CSc1nnc(SCc2cccs2)s1)c1ccco1 32823821 WLTJHQINVLEHTR-JTQLQIEISA-N 397.572 4.454 0 40 GIAB O=C1NCCCC[C@@H]1Nc1ccc(Oc2ccc(Br)cc2)cc1 32904993 GSPONPQVIMKTKV-KRWDZBQOSA-N 375.266 4.322 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 35289393 JNDGHEFHTZZUEX-QGZVFWFLSA-N 391.830 4.123 0 40 GIAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1cccnc1Cl 36007193 PHCQZKMXAYSSFN-QGZVFWFLSA-N 389.933 4.444 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N[C@H]2CCCc3ccccc32)CC1 40103955 AQZVRFLWVNZTKJ-FQEVSTJZSA-N 378.520 4.028 0 40 GIAB O=C(NCCOc1cccc(Cl)c1)c1c[nH]c(=S)n1-c1ccc(F)cc1 40113649 ZNURYHULJHYNMZ-UHFFFAOYSA-N 391.855 4.136 0 40 GIAB C[C@H]1CCN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c2ccccc2S1 40158935 GRXMJNAQVHLEOW-ZBEGNZNMSA-N 388.316 4.031 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OCC 44905666 SGXZDNLRONUBDB-KRWDZBQOSA-N 393.487 4.220 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1ccnc(-n2cncn2)c1 54675640 ZTJIFYYKHZJCKY-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)CCN(Cc2ccc(F)cc2F)C2CC2)c1 59388219 XEPOMWMJLRPSGX-UHFFFAOYSA-N 379.472 4.020 0 40 GIAB Cc1csc(Nc2cccc(NS(=O)(=O)c3cc(F)cc(F)c3)c2)n1 60059873 CKPRCBVWDVHHRG-UHFFFAOYSA-N 381.429 4.274 0 40 GIAB O=C(OCCN1CCCCCC1=O)c1ccc(-c2nc3ccccc3s2)o1 61085932 TVGCGVQRWNLVRW-UHFFFAOYSA-N 384.457 4.116 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3ncccc3c2)cc1 61402963 WEQOOHZRAUNSOG-UHFFFAOYSA-N 375.457 4.103 0 40 GIAB Cc1nc(COc2ccc(C(=O)Nc3nc4c(s3)CCCCCC4)cc2)no1 65488455 XJHMYKBDMSVBKE-UHFFFAOYSA-N 398.488 4.325 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4c(F)cccc4F)cc3c2C1 65603688 VBTDYKYEGMEJMZ-LBPRGKRZSA-N 398.409 4.366 0 40 GIAB O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F 77286529 URVMQMKGIVIILI-UHFFFAOYSA-N 375.871 4.426 0 40 GIAB in-vitro CC(C)(C)c1ccc(C(=O)C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1 84241273 FWCMGBYGQAOECR-UHFFFAOYSA-N 389.499 4.449 0 40 GIAB O=C(NCc1ccnc2ccccc12)c1csc(-c2ccc3c(c2)OCO3)n1 89866672 AYOOKDFYMMBGGC-UHFFFAOYSA-N 389.436 4.017 0 40 GIAB COc1ccc(CC(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)cc1OC 95956548 HBFMPCSXNKNDAL-UHFFFAOYSA-N 391.471 4.257 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc(N2CCCC2)nc1C 96098564 TWLNUUFERGTHOU-UHFFFAOYSA-N 393.516 4.378 0 40 GIAB COc1ccc([C@@H]2NC(=S)N[C@@H]3C(=C4SCCS4)CCC[C@@H]32)cc1 105972692 JQYPZRZIBVYLAB-KBMXLJTQSA-N 378.588 4.074 0 40 GIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 153351448 KTJDAOUULMWKTO-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB Cc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223117184 DMCZXHBQCRUCSU-FQEVSTJZSA-N 394.559 4.302 0 40 GIAB CC(C)C(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 223348925 VMCKXPHKAPHEKS-QFIPXVFZSA-N 390.483 4.322 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 223660512 RPDUYSIOVMVWPX-UHFFFAOYSA-N 391.515 4.346 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224776573 ZRCGFKQFFPRURL-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224846867 REJIABHSXLPNHS-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CCc1ccc(NC(=O)CCc2ncc(-c3ccc(OC)cc3OC)o2)cc1 224866841 KCGRQLCGRZOMFM-UHFFFAOYSA-N 380.444 4.493 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1 225046324 IQMHNYKFDJSOKH-RGEXLXHISA-N 378.453 4.166 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225612141 FLFCESIKEJIDHC-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225612271 FPZXERFFMVDAOV-AVRDEDQJSA-N 376.541 4.474 0 40 GIAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NC2CCCCCC2)n1 226011058 KSGSZCCYJBWJQP-UHFFFAOYSA-N 387.475 4.105 0 40 GIAB CC1(C)CC(=O)[C@H]2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NN[C@H]2C1 228978137 ICVQIIZUUFETOB-AAEUAGOBSA-N 378.316 4.405 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 242761019 DMJXLIMPALGTKX-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3ccc(F)cn3)CC1)[C@H]1CCCO[C@H]21 257221554 DPOFMZIEPSDLFZ-PZJWPPBQSA-N 398.478 4.124 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408906295 FVHILORTXMGGSV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1O 409116798 LTJXZOOFBDKQOK-ZROIWOOFSA-N 388.261 4.461 0 40 GIAB COc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 409383716 CDTXEYHSGFWMST-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3n[nH]c4ccccc34)CC[C@@H]2N1c1cccc(F)c1 2037978408 VCCWKBZBTYWMLT-QRWLVFNGSA-N 392.478 4.222 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccco1 835967 NAZWXRFKURRMRQ-UHFFFAOYSA-N 375.178 4.140 0 40 GIAB COc1ccc(-c2noc(COc3ccc(Br)cc3C)n2)cc1 2395849 VRPYCWGQHAQZKK-UHFFFAOYSA-N 375.222 4.395 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1OC 2452941 FGPGBFZGEQFQGG-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1 2493306 BOUOPMCTYAAKCQ-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1C 2626696 PRLBJXCKINEQGX-UHFFFAOYSA-N 391.475 4.071 0 40 GIAB COc1cc(NCC(=O)Nc2cccc(Br)c2)c(OC)cc1Cl 3399510 GAJSKDXXBSJPDB-UHFFFAOYSA-N 399.672 4.170 0 40 GIAB NC(=O)c1c(NC(=O)CCCc2c[nH]c3ccccc23)sc2c1CCCC2 3402422 OLQNRWOXQIHLRT-UHFFFAOYSA-N 381.501 4.169 0 40 GIAB COc1ccc2nc(SCC(=O)N[C@@H](C)c3cccc(Cl)c3)[nH]c2c1 4274727 LAZXIESLOUGHRS-NSHDSACASA-N 375.881 4.194 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)[C@@H]3Cc4ccc(C)cc4C(=O)O3)s2)c1 4292102 BONQZZXTUJMRRG-IBGZPJMESA-N 392.480 4.071 0 40 GIAB Cc1ccc(NC(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1 4965460 LLKHPYDVORRQDC-UHFFFAOYSA-N 385.895 4.209 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@H](C)c1ccc(F)cc1 5017625 BRWFATZHPYGPEO-GHMZBOCLSA-N 376.482 4.030 0 40 GIAB Cc1ccc2sc(N(CCN(C)C)C(=O)CCc3ccccc3)nc2c1C 5121569 YUONGNWAAGXUBX-UHFFFAOYSA-N 381.545 4.441 0 40 GIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3C)o2)c1C 5434818 WBDPUXXRVUYFQG-UHFFFAOYSA-N 385.489 4.085 0 40 GIAB COc1ccccc1NC(=O)[C@]1(c2cccs2)CC(=O)N1c1ccc(C)cc1 5452112 SUVUUSBYDDTPGP-JOCHJYFZSA-N 392.480 4.336 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 5928406 ZOOYGEWZXDCWJF-UHFFFAOYSA-N 378.394 4.067 0 40 GIAB COCCNC(=S)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 6335527 SZFPBRQVAXXSJO-MRXNPFEDSA-N 387.936 4.064 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cs2)c(C)c1 6680667 GHWOHDHGANFEFE-UHFFFAOYSA-N 392.546 4.038 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cc(F)ccc1F 6882240 IPJMXZQIKLQTIH-UHFFFAOYSA-N 385.341 4.352 0 40 GIAB COc1cc(C)c(CN(C)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 7453910 ICBVTSSUPWMFQK-SFHVURJKSA-N 384.520 4.396 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1 7980827 ZXWUGNOUQROOFZ-FNORWQNLSA-N 395.812 4.116 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 7985916 ZBKLUTVFUQBCJZ-HNNXBMFYSA-N 383.498 4.115 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8156111 UBBLCHPUPBBOIJ-FQEVSTJZSA-N 376.456 4.235 0 40 GIAB COCCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 8617876 ZHOYBHVKDHHLFO-UHFFFAOYSA-N 376.485 4.454 0 40 GIAB COc1ccccc1NC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 8943565 FKMGKUJWHBFAFD-UHFFFAOYSA-N 377.448 4.324 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3OC)cc21 8959687 RJNMNAWDFJPVNW-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB Cc1ccc(S(=O)(=O)CC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)cc1 9146244 SRKRBXLOXSBCEG-MRXNPFEDSA-N 383.296 4.313 0 40 GIAB Cc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccc(F)cc1 9225434 JNHQRVZBAUJZJM-UHFFFAOYSA-N 395.825 4.453 0 40 GIAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9335893 CXSINGVRRQKBPD-SFHVURJKSA-N 397.858 4.251 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C(C)(C)C)CC3)cc2N1 12181195 WEJAUKWWNIFXOD-UKRRQHHQSA-N 386.462 4.333 0 40 GIAB Cc1nccc(-c2ccc(-c3noc(CN4C[C@H]5CCCC[C@H]5C4)n3)cc2)n1 12337171 BKXCANRFTVQIGA-KDURUIRLSA-N 375.476 4.124 0 40 GIAB O=C1N[C@@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3cccs3)nn21 12788601 GGFUOPKUAPQORC-CQSZACIVSA-N 382.392 4.085 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(C(N)=O)CC4)cc3)sc2c1 12794892 HJTZZFHFJDFJFZ-UHFFFAOYSA-N 394.500 4.001 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)C(=O)O1 12940269 MHOPRHRSRSOBNY-ABAIWWIYSA-N 389.864 4.036 0 40 GIAB O=C(CSc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)c1ccccc1 13002394 BMBOAHDIJXBURY-UHFFFAOYSA-N 396.859 4.150 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 13655629 HCQGMHVJVCJQOS-OAHLLOKOSA-N 381.863 4.312 0 40 GIAB COc1cc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)ccc1O 13992676 ZHGKCDCBWWUTTM-UHFFFAOYSA-N 383.536 4.107 0 40 GIAB Nn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 14070624 SBULUPQJCSIYBB-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3nc(C)c(C)s3)s2)cc1OC 14245502 DWADIOWUIIZTNS-UHFFFAOYSA-N 389.502 4.461 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cc(NC(C)=O)ccc2OC)cc1OC 14248195 NOXFHSKHXDFUNM-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB CN(c1ccc(Oc2ncnc3sccc23)cc1)S(=O)(=O)c1ccccc1 15161538 ZBSPRNNFFJEJKW-UHFFFAOYSA-N 397.481 4.309 0 40 GIAB COc1ccc2nc(SC[C@H](O)c3ccc(Br)cc3)[nH]c2c1 17945377 MVOWZAIZESFEDS-HNNXBMFYSA-N 379.279 4.160 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)C3CCCCC3)CC2)C1 19019792 PMXNUPODZXSFKU-UHFFFAOYSA-N 398.547 4.148 0 40 GIAB CC(C)(C)c1[nH]c2ncccc2c1CN1CCC(O)(c2ccc(F)cc2)CC1 19083441 AXKOUVWMDBWALE-UHFFFAOYSA-N 381.495 4.483 0 40 GIAB O=C(CC1CCCC1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccccn2)C1 19401607 HSJBNFIRQNEHMC-GBXCKJPGSA-N 392.547 4.126 0 40 GIAB O=C1[C@@H](C2CCN(Cc3ccncc3)CC2)CCCCN1Cc1ccccc1 19703723 DVGQSGFASROHEF-HSZRJFAPSA-N 377.532 4.123 0 40 GIAB O=C(C1CCCCC1)N1CCC[C@@]2(CC=CCN(Cc3ccc(F)cc3)C2=O)C1 19742587 PDRUEGSJUFRBSZ-DEOSSOPVSA-N 398.522 4.303 0 40 GIAB CC(C)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1 21335720 WPNJOEZMPBVSAM-UHFFFAOYSA-N 375.472 4.499 0 40 GIAB COC(=O)c1cc(NC(=O)c2sc(-c3ccccc3)nc2C)c(F)cc1F 24832121 FYXSTLKTOZSNNW-UHFFFAOYSA-N 388.395 4.436 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)cc1OC 24928840 OQXXGNATEQVYKS-FQEVSTJZSA-N 378.472 4.481 0 40 GIAB CC(C)[C@@H](NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2 32741419 XNYVGTFBRVBUQR-HSZRJFAPSA-N 381.472 4.324 0 40 GIAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCc3ccccc32)N2CCCCC2)cc1 32759021 PAVHRJCDVRXTBY-RPWUZVMVSA-N 392.543 4.459 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(N2CCCCC2)cc1 32768090 TYFXNQVPQDHRJP-UHFFFAOYSA-N 382.489 4.360 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1cc2c(C)cc(C)cc2[nH]1)c1nccn1C 40049428 WWFGTVQLAHVLMD-OAQYLSRUSA-N 388.471 4.046 0 40 GIAB Cc1nccn1-c1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1F 40155007 XNIDSQQYBLZMAT-UHFFFAOYSA-N 377.778 4.130 0 40 GIAB C[C@@H]1CCC[C@@H](n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)[C@@H]1C 40398306 AFQMUSZSSYRGRH-HBUWYVDXSA-N 391.450 4.243 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)Nc1ccc2c(c1)OC1(CCCC1)O2 43549667 CQATXEVPJJOUJR-QGZVFWFLSA-N 397.475 4.280 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2Cc2coc(-c3cccs3)n2)cc1 48286033 LIHAFRKEXZDLPY-KRWDZBQOSA-N 383.473 4.015 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1 48333535 TZMFKMZIBDQWDY-IRXDYDNUSA-N 383.536 4.018 0 40 GIAB CSc1cc(C(=O)COc2ccccc2Br)ccc1NC(C)=O 48356394 ABRBOPCXDPSDHG-UHFFFAOYSA-N 394.290 4.391 0 40 GIAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(Cn2cncn2)c1 54272012 JXWYAJMBHLKLDY-SFHVURJKSA-N 398.466 4.399 0 40 GIAB Cc1nccn1CCCNC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1 58155343 MRUNGAOWDARYAJ-UHFFFAOYSA-N 387.503 4.311 0 40 GIAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(c2ccccc2F)CC1 58161354 UFQPDKQUPRAQLY-QGZVFWFLSA-N 377.463 4.128 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62129283 KKSJADVSCJTRAH-LJQANCHMSA-N 389.499 4.256 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)OCc1coc(-c2ccccc2)n1 65210784 ABDYFDMXESKJKL-KRWDZBQOSA-N 386.448 4.174 0 40 GIAB Cc1nc(C(=O)Nc2nc3c(s2)CCCCCC3)nn1-c1ccc(F)cc1 65489793 TVRYJPCZGCWLFL-UHFFFAOYSA-N 385.468 4.083 0 40 GIAB Cc1cc(NC(=O)c2cc(Br)cnc2Cl)n(-c2ccccc2)n1 65670300 SBLQGLOHVKPFMC-UHFFFAOYSA-N 391.656 4.244 0 40 GIAB C[C@@H](c1ccccn1)N(C)C(=O)NCc1ccc(Br)cc1Cl 68405726 XNWSOBCYPVSPGM-NSHDSACASA-N 382.689 4.400 0 40 GIAB O=C(CN1CCCC1)N1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72349735 WVVFYOQNDTVWCJ-UHFFFAOYSA-N 397.950 4.128 0 40 GIAB O=C(Cc1ccccc1C(=O)O)Nc1ccccc1C(=O)NC1CCCCCC1 72400635 SHFOIWGNHJLUOQ-UHFFFAOYSA-N 394.471 4.019 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NCCc1nc2c(s1)CCCC2 89562842 SLNHUIHMEJKPEI-UHFFFAOYSA-N 389.571 4.488 0 40 GIAB C[C@H](c1ccncc1)N1CCC(NC(=O)Nc2ccc(-c3ncco3)cc2)CC1 89910240 VCMFAZNQFJRPBR-MRXNPFEDSA-N 391.475 4.084 0 40 GIAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NC(C)C)cc34)co2)cc1 96154274 CDALXYIIEJSMNX-UHFFFAOYSA-N 377.400 4.297 0 40 GIAB C[C@H](NC(=O)CCCCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 102233560 MRLNRUXQOYGTBZ-FUSWZUCDSA-N 388.596 4.429 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)n1 107814018 UXDVZZSHWVTIQH-WOJGMQOQSA-N 395.484 4.188 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(C)=O)[C@@H]3C(=O)C[C@H]2C1 123366804 ICLVBZVECAGRBZ-PJPXKQQPSA-N 390.520 4.072 0 40 GIAB COc1ccc(CNC(=O)CCc2ccc(Cl)c(Cl)c2)c(OC)c1OC 124807620 FWNGWOJZAATZNO-UHFFFAOYSA-N 398.286 4.268 0 40 GIAB O=C(N1CCS[C@H](c2ccccc2)CC1)C1(c2ccccc2)CCOCC1 208041487 REEWLTQTOBKNIT-NRFANRHFSA-N 381.541 4.442 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCS[C@@H](c3ccccc3F)CC2)c(C)c1 219149758 BOUSGIPSTRUUJB-GOSISDBHSA-N 379.522 4.311 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCS[C@@H](c2ccc3c(c2)OCO3)CC1 219208329 FAJWZNQKVDJAAO-QGZVFWFLSA-N 398.509 4.345 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222973695 MAOZYWCQGAXFOP-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CN3CCCC3)cc2)cc1 224094980 ARQCDGGKQJDMEG-UHFFFAOYSA-N 380.532 4.389 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)cc1 224129734 OTFQROUDOMIREE-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224287833 VKKIIBWPFOAWJI-NRFANRHFSA-N 380.532 4.260 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1C1CCCC1 225006437 QPNSQEJTUMLRCJ-NHCUHLMSSA-N 389.528 4.182 0 40 GIAB CCCC[C@H](CC)CNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1 225121688 HYEMDCZRZOGDPR-SZHLLGMXSA-N 398.503 4.392 0 40 GIAB COc1ccc(NC(=S)NCc2ccccc2-n2ccnc2C)cc1Cl 225449731 SMUGTWHNHYJGJP-UHFFFAOYSA-N 386.908 4.329 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc(C(F)(F)F)c1 225810953 GQAXLGREHGTQMX-CYBMUJFWSA-N 394.393 4.251 0 40 GIAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 243339702 LSDBSMWWFLMJCX-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccccc3-c3cn4c(n3)SCC4)[nH]c2c1 245131283 VMTVLQOCTMIFQH-UHFFFAOYSA-N 390.468 4.398 0 40 GIAB Cc1ccccc1CN1CCO[C@@H](c2ccc(Nc3ccc(F)cn3)cn2)C1 257199600 AABJAEJOKCUZDU-OAQYLSRUSA-N 378.451 4.241 0 40 GIAB COc1cccc(Nc2ncccc2C(=O)N2CCCC[C@@H]2c2n[nH]cc2C)c1 257211926 CBCQZTQRKGVHMX-LJQANCHMSA-N 391.475 4.233 0 40 GIAB CC(C)CN1CCO[C@@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1 257230948 GEOXTQKZELSMSW-LJQANCHMSA-N 397.441 4.079 0 40 GIAB Cc1c(NC(=O)N[C@@H](C)[C@@H](C)c2ccccc2)nnn1Cc1ccccc1F 516196208 RAPIEECEOZQINQ-CABCVRRESA-N 381.455 4.088 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@@]3(CCN3c3ccc4nccnc4c3)C2)c(C)c1 585102136 SZJBWBMCNDJMHK-XMMPIXPASA-N 386.499 4.132 0 40 GIAB COc1ccc(-c2[nH]c(-c3ccc(C)n3C)nc2-c2oc(C)cc(=O)c2O)cc1 1547206424 ZJPQAAVZSYMERL-UHFFFAOYSA-N 391.427 4.033 0 40 GIAB biogenic C[C@@]1(C(=O)N2CCc3sc(COCc4cccnc4)cc3C2)CC=CCC1 1565555378 ZJWCHIZFMLEQCN-JOCHJYFZSA-N 382.529 4.491 0 40 GIAB C[C@H]1CN(C)C[C@@H](c2nc(-c3ccc4scc(Br)c4c3)no2)O1 1616043741 HBGWHYGHHLTIJE-ZANVPECISA-N 394.294 4.105 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1conc1-c1ccc(F)cc1 2037849989 CLYKGLBBSSJAPY-UHFFFAOYSA-N 379.435 4.007 0 40 GIAB COc1ccc(N2C(=O)C(Cl)=C(Nc3cccc(C(F)(F)F)c3)C2=O)cc1 1022026 VFDZOPJTAQWBAC-UHFFFAOYSA-N 396.752 4.150 0 40 GIAB COC(=O)NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1 1050499 YNPSBYWOMHFHIB-UHFFFAOYSA-N 381.426 4.145 0 40 GIAB COC(Cc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1)OC 1402461 PLMHICASAWCBQD-UHFFFAOYSA-N 389.908 4.374 0 40 GIAB CCOC(=O)c1ccc(Nc2nnc(-c3ccc(OC)cc3OC)s2)cc1 1735429 HLULKZAJJLORSA-UHFFFAOYSA-N 385.445 4.143 0 40 GIAB Cc1ccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2247350 UDGRZQHJADEXRB-UHFFFAOYSA-N 385.471 4.137 0 40 GIAB CCCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3 2425550 YDXYKYPIYPHCHG-UHFFFAOYSA-N 380.583 4.018 0 40 GIAB Cc1ccccc1OCCN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 2653600 PZWRVMBPBVLQCM-LJQANCHMSA-N 393.270 4.148 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 3268774 QROPLZASXVUHMU-UHFFFAOYSA-N 385.514 4.228 0 40 GIAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)c1ccccc1 3325188 ORQRBSPYWCKXSB-KRWDZBQOSA-N 397.434 4.363 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1Oc1ccccc1 3348092 RPJSSGZBINAWFZ-UHFFFAOYSA-N 388.345 4.298 0 40 GIAB Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1Cc1cccs1 3356394 WNDCERUOGNOADZ-UHFFFAOYSA-N 382.514 4.232 0 40 GIAB CC(C)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 3561226 ICLQCBQIMZDQRU-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2)cc1 5474258 RKWBWOYWNZRBHY-GOSISDBHSA-N 378.501 4.236 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cc1 5788589 RTKOITZMZFVLEY-UHFFFAOYSA-N 393.468 4.434 0 40 GIAB C[C@@H](CNC(=O)COc1ccc(Br)cc1Cl)c1ccccc1 5829500 GLUGYNJBSHGZLH-LBPRGKRZSA-N 382.685 4.401 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1Cl 5966323 JCZLAXGHPKHPLW-UHFFFAOYSA-N 385.272 4.043 0 40 GIAB COc1cc2c(cc1NC(=O)c1n[nH]cc1Br)oc1ccccc12 6412867 NBKDJZIFVYIYLC-UHFFFAOYSA-N 386.205 4.333 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2cccs2)cc1 6679338 HRSVYKNZVOISHP-SJCJKPOMSA-N 385.514 4.414 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)cc1N1CCCC1=O 7116792 FIUUKGPIICIGTN-UHFFFAOYSA-N 399.903 4.349 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1cc(F)ccc1F 7132579 SYHWBQSXOIQOFD-NSHDSACASA-N 379.428 4.479 0 40 GIAB Cc1csc(=O)n1CCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 7652877 ILGFOTRGSNRUMB-UHFFFAOYSA-N 387.501 4.082 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)Cc3cn4ccsc4n3)c2cc1C(C)C 7703140 GKEXFLFTEMPMPY-UHFFFAOYSA-N 396.468 4.220 0 40 GIAB O=C(COc1ccc(Br)cc1)NCc1cccc(C(F)(F)F)c1 7755984 CQNRIMATAKBIPV-UHFFFAOYSA-N 388.183 4.163 0 40 GIAB Cc1ccc(NC(=O)NC(=O)CN(C)Cc2ccc3ccccc3c2)c(C)c1 7989225 DUDJTWFYERHUDF-UHFFFAOYSA-N 375.472 4.237 0 40 GIAB CCOc1c(Cl)cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC 8253400 XRKBERCKGRJWNF-UHFFFAOYSA-N 390.896 4.412 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1 8310342 OETGULSWHIYZDN-GOSISDBHSA-N 386.879 4.277 0 40 GIAB CC(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 8685610 JGEZLHRFHXKKTK-UHFFFAOYSA-N 387.288 4.389 0 40 GIAB CC1CCN(c2nc3sc(C(=O)N4CCCC4)c(N)c3c3c2CCCC3)CC1 9184215 YAEXZHKXMSPZSJ-UHFFFAOYSA-N 398.576 4.230 0 40 GIAB COc1ccc(-c2nnc3sc([C@@H](C)Oc4ccccc4)nn23)cc1OC 9615179 PWLPBODHQVGRIN-GFCCVEGCSA-N 382.445 4.010 0 40 GIAB CCc1nnc(NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)s1 11248162 GPNIWNNZCRLHOG-UHFFFAOYSA-N 377.429 4.070 0 40 GIAB COc1cc(OC)c(NC(=O)c2sc(-n3cccc3)nc2C)cc1Cl 11865874 OJOKWGIUQWXYBV-UHFFFAOYSA-N 377.853 4.165 0 40 GIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(N2CCCCCC2)cc1 12533221 LUSRNIUYDCGLKX-UHFFFAOYSA-N 393.487 4.394 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 12557964 LQUJBWPYUBITJW-UHFFFAOYSA-N 378.819 4.111 0 40 GIAB CCOC(=O)c1sc(-c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 12805773 GVGNQHZYNYGRGG-UHFFFAOYSA-N 399.424 4.208 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(C)c(C)c4)CC3=O)c2c1 12866425 DPHUXZYTEATRPY-IBGZPJMESA-N 389.499 4.123 0 40 GIAB CC(C)(C)c1ccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1 12873154 WOERIZYOFYZHHE-UHFFFAOYSA-N 382.485 4.432 0 40 GIAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12926073 OJVAHXPXYVPUPS-IAGOWNOFSA-N 375.472 4.090 0 40 GIAB C[C@@H](NC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1ccccc1 13069313 PTZQWKLEFSYXPP-MRXNPFEDSA-N 394.496 4.179 0 40 GIAB COc1ccc([C@@H](CNC(=O)N[C@@H]2CCCc3ccccc32)N2CCCC2)cc1 14123620 YLUVDRNXLYNMLD-DHIUTWEWSA-N 393.531 4.209 0 40 GIAB CN(Cc1ccc(Br)cc1)Cn1nc(-c2ccncc2)oc1=S 14234380 UZHYGPIVSYCDBQ-UHFFFAOYSA-N 391.294 4.120 0 40 GIAB COc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccccc2)cc1 14609664 PJWNCAKNJNDHDH-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCCc2ccccc21 15883113 ODHXOWPUEDYSSH-UHFFFAOYSA-N 378.859 4.143 0 40 GIAB Cc1cc(C)cc(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)c1 15922094 IUAUPVDHYANJDI-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB Cn1cc(-c2cc(-c3cnn(C)c3)n(Cc3ccc(Cl)c(Cl)c3)n2)cn1 17079043 MLMGGIOCKWABMZ-UHFFFAOYSA-N 387.274 4.039 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1 17081739 MRDRAYTYELRHFU-CQSZACIVSA-N 399.516 4.051 0 40 GIAB O=C(CSc1nnc(-c2ccco2)o1)Nc1nc(-c2cccs2)cs1 19849703 UOWYBMLAGOJSAE-UHFFFAOYSA-N 390.471 4.245 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc12 20030365 IPJSOXVOEWTWIN-INIZCTEOSA-N 391.467 4.236 0 40 GIAB O=C(NCC1(N2CCOCC2)CCCCC1)c1sc2ccccc2c1Cl 22462334 GKFBIBWCWXTGJB-UHFFFAOYSA-N 392.952 4.320 0 40 GIAB O[C@@H](CCCN1CCN2CCc3[nH]c4ccccc4c3[C@@H]2C1)c1ccc(F)cc1 22858947 GGLXFWQANMJCNR-GOTSBHOMSA-N 393.506 4.036 0 40 GIAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCOCC1 23182243 RQRIRWUJWZDVMS-CXAGYDPISA-N 395.981 4.150 0 40 GIAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 23538845 MDHYHEZHSLOZMP-RILDOFPPSA-N 381.428 4.122 0 40 GIAB CCCn1c(Sc2ccc(C(=O)OCC)cn2)nnc1-c1cccc(C)c1 25493479 BOTSTPPFUZETTN-UHFFFAOYSA-N 382.489 4.386 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(F)cc2)c1 26780032 HLWPNNMSNIJPEH-UHFFFAOYSA-N 399.875 4.154 0 40 GIAB C[C@H]1CCc2noc(NC(=O)c3cc(=O)c4cc(Cl)cc(Cl)c4o3)c2C1 27748291 ZJZBMHKFSVPEGN-QMMMGPOBSA-N 393.226 4.465 0 40 GIAB O=C(Nc1cccc2cnccc12)C1CCN(C(=O)CCc2ccccc2)CC1 29260743 CVIVTQGCEHXXQN-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1C 31114917 UUVLHPBBIXRMGZ-NRFANRHFSA-N 391.471 4.246 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)[C@H]1C[C@H]1c1ccccc1 32609903 VYCVGVMSJZVOIO-IRXDYDNUSA-N 385.826 4.454 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)NC[C@H](c1cccc(F)c1)N(C)C 32729830 BZQOXAKAFWGBQK-JOCHJYFZSA-N 377.463 4.229 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1Cl 33701172 VYRWHNVOBLYLTA-UHFFFAOYSA-N 386.860 4.334 0 40 GIAB O[C@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@H]1c1ccccc1 35264441 UXDGSJYPNOOYCA-PGRDOPGGSA-N 383.488 4.275 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C 35316715 POILVRQHEZAFRX-SNVBAGLBSA-N 381.329 4.137 0 40 GIAB O=C(NCCSCc1ccco1)C1CCN(Cc2ccccc2Cl)CC1 39763862 DHLLBRCKJGCDCA-UHFFFAOYSA-N 392.952 4.195 0 40 GIAB COc1cc(CNc2nn3cc(-c4ccccc4)nc3s2)cc(OC)c1OC 40059572 ZEKWPULMMSGUPI-UHFFFAOYSA-N 396.472 4.096 0 40 GIAB C[C@H](C(=O)Nc1ccccc1F)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 40070043 ZLQPGGBLLLWIHV-CQSZACIVSA-N 377.481 4.065 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)Nc2ccccc2Cc2ccccc2)cc1 40098852 OYLWQJOTTRHDNW-UHFFFAOYSA-N 387.483 4.301 0 40 GIAB COc1ccc(-c2cc(NC(=O)[C@@H](C)n3ccnc3)ccc2OC(F)F)cc1 40145151 UDEOEVVTMXMXJT-CYBMUJFWSA-N 387.386 4.360 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1ccc(CN2CCSCC2)cc1 43210942 YPGCXTFFQJDWOK-UHFFFAOYSA-N 377.550 4.322 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 45593593 CKFILLJQRSEOSX-HNNXBMFYSA-N 389.952 4.211 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1c(F)cccc1F 54189069 FIEAFFISQLZRFH-UHFFFAOYSA-N 380.398 4.349 0 40 GIAB COC(=O)c1ccccc1NC(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl 57326862 LVBBVFZBGPUPLG-NSHDSACASA-N 381.259 4.069 0 40 GIAB CCCCOc1ccc(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)cc1 57711359 BFFHKQOTECQYIM-UHFFFAOYSA-N 395.547 4.243 0 40 GIAB O[C@@H](COc1ccccc1)CSc1nc2c(n1-c1ccccc1)CCCC2 57994737 QWDQTERWXMDRMC-SFHVURJKSA-N 380.513 4.283 0 40 GIAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)COc1ccccc1Cl 58174558 WPQPEPFXOULWPX-UHFFFAOYSA-N 384.863 4.465 0 40 GIAB CCOc1cc(C(=O)Nc2c(C)cnn2CC2CC2)cc(OCC)c1OCC 58438811 FFUPRGXFWNCBPD-UHFFFAOYSA-N 387.480 4.050 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1 61198797 KBDQZSIXPVLDPM-SFHVURJKSA-N 377.488 4.054 0 40 GIAB COC(=O)CC1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1 61721712 KGJJANXODFZHHK-UHFFFAOYSA-N 390.483 4.105 0 40 GIAB CCc1cc(=O)[nH]c(-c2ccc(N[C@H](C)c3cccc(OC(F)F)c3)nc2)n1 68666321 JUXYIWOUDODJJA-GFCCVEGCSA-N 386.402 4.169 0 40 GIAB COc1ccc(C[C@@H]2c3ccccc3CN(C(=O)OC(C)(C)C)[C@H]2C(=O)O)cc1 72233850 SFHCTMPUNFMZIA-WOJBJXKFSA-N 397.471 4.225 0 40 GIAB CCc1ccc(Nc2[nH]nc(N)c2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 72332498 HEUKPKVNMQWPSW-UHFFFAOYSA-N 398.532 4.428 0 40 GIAB O=C(c1ccccc1)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 72378309 TZKXFRAKUDECFT-HXUWFJFHSA-N 379.435 4.148 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 79494767 WFKGDWGDNQLDRF-WIYYLYMNSA-N 398.547 4.024 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C 95451166 LBGHZCGSRDBVEE-KBOKABMXSA-N 389.931 4.218 0 40 GIAB O=C(NCCn1ccc(C(F)(F)F)n1)C1(c2ccc(Cl)cc2)CCCC1 96099000 UZGCLERQMXEUIE-UHFFFAOYSA-N 385.817 4.184 0 40 GIAB CCCCNC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCCC1)c1ccccc12 96242132 XAVAQABJZQUFIK-LJQANCHMSA-N 397.563 4.030 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCc1ccccc1Cl 222821794 XFTHYRAUOVJRSM-CYBMUJFWSA-N 379.287 4.047 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 223604655 WPWRIPGDMHRUTI-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB Cc1cc(C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c1 224021919 NEYMAUQWZANDMJ-UHFFFAOYSA-N 389.952 4.387 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224111018 REICXHKOJVRCCN-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224164311 HQSOSLBVTMDDKP-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224244276 NTDFWCYAICSXHO-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225123488 WZYKUJLBPZYYNR-UXHICEINSA-N 380.532 4.178 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(O[C@H](C)CC)c(C(=O)OC)c1)C1CC1 225857683 NWOSRUWLBNZJFL-SPLOXXLWSA-N 377.481 4.184 0 40 GIAB COCCCNC(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 257239229 HONGRBMTDVJRLQ-VWLOTQADSA-N 395.543 4.442 0 40 GIAB Cc1cc(OC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc(C)n1 390826284 HBNUQBIQDWNXCI-UHFFFAOYSA-N 395.290 4.476 0 40 GIAB CC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc1 408560533 DDDBCRCSKTYGAJ-UHFFFAOYSA-N 387.505 4.239 0 40 GIAB CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 408624129 BEAPARDMCCHVRF-UHFFFAOYSA-N 381.457 4.154 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)c1 408677450 CWAKYTRHKXTOEK-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC1=NN(C(=O)COc2ccc(Cl)c(C)c2)[C@@](O)(c2ccc(Cl)cc2)C1 409342842 CGNKYRAWRQYRSE-IBGZPJMESA-N 393.270 4.134 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)c1OC 409410781 PUYSTYUAQTUJSX-VZUCSPMQSA-N 381.350 4.383 0 40 GIAB Cn1c(=O)n(CCC(=O)Nc2cccc(-c3cccs3)c2)c2ccccc21 505854119 AIPAHSQRAISGFF-UHFFFAOYSA-N 377.469 4.097 0 40 GIAB Cc1cccc(-c2nnc3n2C[C@@H](C(=O)Nc2ccc4[nH]c(C)cc4c2)CC3)c1 583184598 MMKLSJUAECJRRH-KRWDZBQOSA-N 385.471 4.244 0 40 GIAB Cc1ccc(C)c(CN2CCOC[C@@]3(CC(=O)N([C@@H](C)c4ccccc4)C3)C2)c1 585104796 UCTLJIUXJAMCEK-OFVILXPXSA-N 392.543 4.116 0 40 GIAB Cc1nc(C(=O)N2CCC[C@@H]2c2ncc(-c3ccccc3C(F)(F)F)[nH]2)co1 585138348 HFYFPQPWZPJUHG-MRXNPFEDSA-N 390.365 4.369 0 40 GIAB Cn1cc(-c2ncccc2NC(=O)N2CCC[C@H](c3ccc(F)c(F)c3)C2)cn1 626530280 FTOTYTWUSXOTRN-HNNXBMFYSA-N 397.429 4.172 0 40 GIAB Cc1cccc(C)c1OC[C@@H](NC(=O)N1CCC12CCOCC2)c1ccccc1 683419147 GATYLIRQTDMPQB-OAQYLSRUSA-N 394.515 4.388 0 40 GIAB COCc1ccc(NC(=O)NCc2ccc3cn(C)nc3c2)cc1C(F)(F)F 952963071 CNNBFBKEISRSKZ-UHFFFAOYSA-N 392.381 4.060 0 40 GIAB O=C(Nc1cccc(-c2noc(-c3ncccc3F)n2)c1)c1ccccc1F 1615610494 JHZDXURCHLZTRP-UHFFFAOYSA-N 378.338 4.329 0 40 GIAB CC(C)[C@@H](O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C 1652374089 WECRPKTYIAZAPQ-AWEZNQCLSA-N 394.949 4.424 0 40 GIAB COc1ccc(NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 1740806212 OFDGNZYVSUEVPS-MCEIDBOGSA-N 381.520 4.122 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2ccc(C)cc2C)c1C 871984 ZYAVNQCQJBWOMF-UHFFFAOYSA-N 388.489 4.307 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccn1 1362667 XYMRGYDVTFTJNZ-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB COc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 1444645 WKAOTAJIYLKMEG-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC(C)C)c3C)C2)cc1OC 1461228 USVWNZHOHKFKHF-HNNXBMFYSA-N 385.460 4.066 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 2136861 OOLKCEXZEHYKBH-SDNWHVSQSA-N 398.509 4.225 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1 2405475 VUVTYZXPPCGOQY-UHFFFAOYSA-N 393.424 4.144 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 2417166 OBNIBOKYQKRMPN-MQSCRBSSSA-N 383.463 4.343 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c2oc2ccccc23)c1 2433036 HKBKQKIRVXGITP-UHFFFAOYSA-N 395.440 4.124 0 40 GIAB COP(=O)(OC)[C@@H](OC(=O)Nc1ccccc1)C(Cl)(Cl)Cl 2570509 BKBXXSCKKXMADY-SECBINFHSA-N 376.560 4.417 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)csc2C1 2642894 NDOKPRHIYQUVNQ-KUHUBIRLSA-N 383.513 4.224 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c1 3217140 IFLMHADAHBDDFW-UHFFFAOYSA-N 387.435 4.281 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)N(C)C3CCCCC3)s2)c1 3439775 AUIPNIQKTAKFJV-UHFFFAOYSA-N 392.550 4.174 0 40 GIAB O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1 4315699 HSNMKOCZZAOLQA-UHFFFAOYSA-N 375.856 4.391 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)[C@@H]1CCCO1 4353810 KVIJAWWPMUXEAI-INIZCTEOSA-N 386.354 4.081 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@H](C)C(=O)NC[C@@H](C)OC(=O)[C@H](CC)CCCC 4428350 BUFBUWAALXANIF-MKXGPGLRSA-N 399.572 4.399 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(C)c2O)cs1 4923400 YTDFWMGHIOFWRQ-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB O=C(CSc1ccccc1C(=O)O)Nc1nc2ccc(Cl)cc2s1 5002166 PZFDJQMLPGOALW-UHFFFAOYSA-N 378.862 4.379 0 40 GIAB Cc1sc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2c1-c1ccccc1 5017420 ZZPAQTLYKFKXDY-UHFFFAOYSA-N 376.437 4.210 0 40 GIAB COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1 5072145 IQHFWWIJGPSTKU-JOCHJYFZSA-N 396.450 4.494 0 40 GIAB COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2c2ccsc2)cc1 5451484 MLCZDYQWVPEVSK-HXUWFJFHSA-N 396.443 4.017 0 40 GIAB Cc1ccc2nc(NC(=O)COc3ccccc3Br)sc2c1 5815191 YYAZLVKRLREJPT-UHFFFAOYSA-N 377.263 4.385 0 40 GIAB C[C@@H](O)CNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 5896471 HUGBZBJIBROECG-GFCCVEGCSA-N 376.485 4.188 0 40 GIAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccccc2Sc2ccccc2)C1 6052491 OZDFPZZRSBQNOY-KRWDZBQOSA-N 398.528 4.051 0 40 GIAB Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1-c1nccs1 6063983 WMGFCMDZBHVPDW-UHFFFAOYSA-N 398.528 4.493 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1N1CCOCC1 6330533 QHASXYBAEBWKJV-UHFFFAOYSA-N 388.895 4.283 0 40 GIAB O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(C2CCCCC2)cc1 6657511 QUZXUGMEPJMAMR-UHFFFAOYSA-N 377.488 4.371 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 7057880 GCFWCTVQKDKXKJ-UHFFFAOYSA-N 387.505 4.284 0 40 GIAB Cc1ccc(CN(C)C(=O)CSc2nnc(C)n2-c2ccccc2C)c(C)c1 7372711 QYYMSIJAFVBQDF-UHFFFAOYSA-N 394.544 4.252 0 40 GIAB COc1ccc(Cl)cc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 7439877 ODSYRJLNZQBAHV-UHFFFAOYSA-N 379.199 4.409 0 40 GIAB CCCC(=O)Nc1ccc2c(c1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)O2 7636251 CSTXMVHUQGCMOC-GOSISDBHSA-N 399.443 4.158 0 40 GIAB Cc1cc(=O)c(C(=O)Nc2ccc(Cl)cc2F)nn1-c1ccccc1Cl 7667349 FCMFINVPIZVXRD-UHFFFAOYSA-N 392.217 4.239 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8229900 GGTKLKZNTVTALB-OAQYLSRUSA-N 393.483 4.079 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1Cl 8257690 CGBJFNYXWNLHLW-JTQLQIEISA-N 392.912 4.272 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1 8614024 WPWLUJDWGZPJKC-HNNXBMFYSA-N 375.400 4.279 0 40 GIAB COc1ccc([C@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1OC 8691614 KSBVQEPZDQFNNV-DCJJRUGTSA-N 384.545 4.323 0 40 GIAB CCCn1c(NC(=O)c2cc3cnn(C(C)C)c3nc2C)nc2ccccc21 8746586 BWWLOKOVNBCQLH-UHFFFAOYSA-N 376.464 4.333 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccc(C)c3)ccc21 8958935 FDFKWTCMKGKXEY-UHFFFAOYSA-N 380.488 4.338 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1 9386474 IBVZANVWUNCKMX-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB COc1cc(CCC2CCN(Cc3nnc(-c4ccco4)o3)CC2)cc(OC)c1 10027300 BWTBFDRZTDJTSE-UHFFFAOYSA-N 397.475 4.192 0 40 GIAB COc1cc(S(=O)(=O)Nc2cccc(Cl)c2C)ccc1Br 11613731 KBAQNJCWWZULMS-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB C[C@H](NC(=O)CCc1csc(NC(=O)c2cccs2)n1)c1ccccc1 11835182 IMWFPCPPFFCFPN-ZDUSSCGKSA-N 385.514 4.267 0 40 GIAB CCCC(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 12160614 UYZJNZKOSOLFML-QEJZJMRPSA-N 386.462 4.333 0 40 GIAB COc1ccc(OC)c(CNc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)c1 12184344 JXDKZXAIESNXTA-UHFFFAOYSA-N 392.415 4.329 0 40 GIAB Cc1ccc(-c2cc(C[C@]3(C(=O)O)CCCN(C(=O)C4CCCC4)C3)on2)cc1 12366486 ABLIGHDBGXGTLU-HSZRJFAPSA-N 396.487 4.076 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2coc3cc(OC)ccc23)c(OC)c1 12616947 HNIVCGLUHYIOAA-FQEVSTJZSA-N 395.455 4.365 0 40 GIAB C=C1c2ccccc2C(=O)N1CCC(=O)N1CC[C@H](C)Sc2ccccc21 12897060 OIQWMXYSSPACAH-HNNXBMFYSA-N 378.497 4.421 0 40 GIAB CCOCc1c(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)oc2ccccc12 12938037 PZVRANVBHIEFOS-OAHLLOKOSA-N 390.443 4.041 0 40 GIAB CC[C@H](C)C(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 13023504 SFYMROXXJWBCMN-AWEZNQCLSA-N 386.517 4.181 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1 13057011 WGVZVZLXDVYRJY-HNNXBMFYSA-N 387.911 4.363 0 40 GIAB Cc1[nH]c2cc(-c3ccc(Br)cc3)nn2c(=O)c1Cc1ccccc1 13562639 SRBFWLHSISRNLV-UHFFFAOYSA-N 394.272 4.351 0 40 GIAB CCS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 13649829 SWSLKGDBRQHHKA-OAHLLOKOSA-N 388.533 4.237 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccccc1 14196998 RYAMYQLNGOWUBH-IBGZPJMESA-N 383.492 4.066 0 40 GIAB COc1ccc(OCCC(=O)N[C@H](C)c2ccccc2Br)cc1 14237775 VKSZUHIWKNPYEY-CYBMUJFWSA-N 378.266 4.104 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1OCC 14711675 VLRHDUTYUFDQTK-OAHLLOKOSA-N 396.491 4.301 0 40 GIAB CC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 15328386 KRXKZWPKTIISOA-OAHLLOKOSA-N 387.501 4.267 0 40 GIAB COc1ccc2nc(-n3nc(C)cc3NC(=O)Cc3ccc(F)cc3)sc2c1 16851114 CUDRONORIFRWMX-UHFFFAOYSA-N 396.447 4.119 0 40 GIAB O=C(NCc1c(-c2ccc(Cl)cc2)nc2n1CCS2)c1ccc(F)cc1 17156484 MCKAIPGAPKXSAN-UHFFFAOYSA-N 387.867 4.378 0 40 GIAB CC[C@H](NC(=O)c1ccc(I)cc1)c1ccc(OC)cc1 18131723 CQIYMRMOURAHES-INIZCTEOSA-N 395.240 4.181 0 40 GIAB Fc1ccc(NC(=S)NCCCN2CCC(Cc3ccccc3)CC2)cc1 18198371 LFGMNNGUBSWPFH-UHFFFAOYSA-N 385.552 4.457 0 40 GIAB O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21 19373891 NHAHDAXJSQWSQR-UEVCKROQSA-N 391.490 4.447 0 40 GIAB COc1ccccc1CN(CCN(C)C)Cc1c(C(C)C)[nH]c2ncccc12 19451506 YYMYNUKJTOGIRW-UHFFFAOYSA-N 380.536 4.259 0 40 GIAB COc1ccccc1C(=O)N1CCCC[C@H]1c1n[nH]cc1-c1onc(C)c1C 19557903 UJBXOWVNVBUIDC-KRWDZBQOSA-N 380.448 4.058 0 40 GIAB Cc1nn(C)c(C)c1CN(C(=O)[C@H](C)Oc1cccc(C(F)(F)F)c1)C1CC1 19577762 CYMACNQWKCMSFV-AWEZNQCLSA-N 395.425 4.014 0 40 GIAB COc1cccc(-c2ccc([C@H]3CN(Cc4ccccc4F)CCO3)nc2)c1 19692366 FBYBSEKBVAQNKU-HSZRJFAPSA-N 378.447 4.470 0 40 GIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1OC 23055410 BGAGHOQPHHEOMY-UHFFFAOYSA-N 385.851 4.451 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCC(=O)c1ccc2c(c1)CCC2 23955256 ZDZDCTLRKVCOKO-UHFFFAOYSA-N 395.499 4.204 0 40 GIAB Cc1nc(-c2ccc(OS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)no1 25875029 KWIFOXAUFIFQKS-UHFFFAOYSA-N 385.228 4.120 0 40 GIAB COc1ccccc1NC(=O)c1c(N)n(C(=O)c2ccccc2)c2ccccc12 28535062 LVSHXRYNKKUGLD-UHFFFAOYSA-N 385.423 4.173 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)c1 32578601 ZSWIGQQYGRSLAS-UHFFFAOYSA-N 379.416 4.080 0 40 GIAB COC(=O)CN(C(=O)c1oc2ccccc2c1COc1ccccc1)C(C)C 32925665 NWMJHGDJKZOJLO-UHFFFAOYSA-N 381.428 4.035 0 40 GIAB O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccccc1-c1ccccc1 35315621 FYHBEKCWCRYIAG-UHFFFAOYSA-N 399.425 4.355 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 35597709 HGPBTCYIQIRZEL-UHFFFAOYSA-N 398.413 4.104 0 40 GIAB CCc1ccc(NC(=O)c2c(C)oc3ncn(Cc4ccccc4)c(=O)c23)cc1 35672043 WSZJVQQMABQTMH-UHFFFAOYSA-N 387.439 4.161 0 40 GIAB Cc1sc(NC(=O)[C@H](C)n2ccnc2)nc1-c1ccc(OC(F)F)cc1 40145234 HIXMWIPDITUFOD-JTQLQIEISA-N 378.404 4.116 0 40 GIAB C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 44367263 PLBQIJSMWDQVIQ-ZIAGYGMSSA-N 382.460 4.110 0 40 GIAB O=C(/N=c1\[nH]ccn1Cc1ccccc1)c1ccc(C2SCCCS2)cc1 47709066 QTHAJSGBHZXHDL-UHFFFAOYSA-N 395.553 4.474 0 40 GIAB COc1ccccc1-c1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)no1 48234833 YRWMZKDQKSQCBS-UHFFFAOYSA-N 378.215 4.492 0 40 GIAB COc1cc([C@H](C)NC(=O)CCc2c(C)nn(C)c2C)ccc1OC1CCCC1 48339253 IUVQKTXZLDRILW-HNNXBMFYSA-N 399.535 4.177 0 40 GIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc(Cl)cc2)c1 65311031 PCONJOUPEZGUMB-UHFFFAOYSA-N 396.878 4.204 0 40 GIAB Cc1cc(C(=O)/N=c2\[nH]c3cc(Cl)ccc3n2CCCc2ccccc2)on1 65565114 GCNOQBSSPWQJTG-UHFFFAOYSA-N 394.862 4.293 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)O[C@H](c1ccccc1)c1ccncc1 68724995 FCXDGIUFMFDEID-PZJWPPBQSA-N 390.464 4.217 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)C12CCCC2 71283322 RJKCVCQBMFALAZ-KRWDZBQOSA-N 383.517 4.290 0 40 GIAB CSc1nc(C(=O)NCc2ccc(F)cc2C(F)(F)F)c2ccccn12 72014915 BZTDSCXZHVFJRT-UHFFFAOYSA-N 383.370 4.144 0 40 GIAB CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccccc1SCC)CC2 77196337 NSSLSTCJIJBELW-UHFFFAOYSA-N 391.518 4.022 0 40 GIAB CC(C)Nc1cccc(CNC(=O)C2CCN(c3ccc(Cl)cn3)CC2)c1 79072511 DYNDNPAOSBEVEK-UHFFFAOYSA-N 386.927 4.088 0 40 GIAB CCc1nc2ccc(C(=O)Nc3ccc(N4CC[C@@H](OC)C4)cc3)cc2s1 96122264 LXTNYMYXHIGTML-QGZVFWFLSA-N 381.501 4.336 0 40 GIAB Cc1cc(C)c(NC(=O)c2nnn(-c3ccc(OC(F)F)cc3)c2C)c(C)c1 96318810 KDNVJRPVPNZQPN-UHFFFAOYSA-N 386.402 4.355 0 40 GIAB O=C(NC1CCN(c2nccs2)CC1)NC(c1ccccc1)c1ccccc1 96383880 UZEKXPDFQSMWOP-UHFFFAOYSA-N 392.528 4.201 0 40 GIAB COc1ccccc1[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)OC 96384732 MXJCPSXGEJPWFL-QFIPXVFZSA-N 389.451 4.437 0 40 GIAB Cc1cc(S(=O)(=O)Nc2nc3c(F)c(Cl)ccc3s2)cnc1Cl 97034313 OYRXTPVKRPCWNE-UHFFFAOYSA-N 392.264 4.246 0 40 GIAB COc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccc(C)cn2)c(C)c1C 100149360 NOXULBYTQYEMCM-SFTDATJTSA-N 380.532 4.135 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102731126 HMGLOWXPANVKNZ-YTFSRNRJSA-N 398.462 4.042 0 40 GIAB Cc1nc(COc2cccc(/C=C/C(=O)OCCc3cccnc3)c2)cs1 105555758 MEAQVQRNFLNHEA-BQYQJAHWSA-N 380.469 4.225 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 118915240 QEEBRPGZBVVINN-BJNOIPOFSA-N 386.532 4.242 0 40 GIAB CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1O 137849823 DTEURNFLCFXMBC-JUQVYJSESA-N 375.515 4.193 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1F 198451365 LZXZTOBCVQAYFF-UHFFFAOYSA-N 396.241 4.271 0 40 GIAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 220545776 WKBLKFVACLIJMU-IBGZPJMESA-N 394.581 4.077 0 40 GIAB Cc1cccc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1C 223933539 OKRIXAWAMRAZKE-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2)cc1N(C)S(=O)(=O)c1ccccc1 224287942 ITYWRVVFBFBXAN-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224624227 BFKHUSXUDAVQKM-NRFANRHFSA-N 386.923 4.410 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)c1 224826947 FDIXEHFOFOBQDK-VQTJNVASSA-N 395.484 4.177 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)C2(c3ccccc3)CCOCC2)c1 225732766 ISRFQHKNCQANKP-UHFFFAOYSA-N 381.516 4.271 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)c(OC)c1 225919211 SYAMHWRJHWMIGH-UHFFFAOYSA-N 391.851 4.048 0 40 GIAB O=C(O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)o1 226352870 PMFJPKOIIIOFMJ-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(C(C)=O)cc2)CC1=O 244211548 VUNLTJRJRAKQCU-IBGZPJMESA-N 378.472 4.006 0 40 GIAB COc1ccc([C@@H]2CC(=O)[C@@H]3C(C)=Nc4ccccc4N[C@H]3C2)c(OC)c1OC 247938166 FNGFKBLYDOQYFO-DHUIEDIVSA-N 394.471 4.362 0 40 GIAB CCN1C(=O)CCC[C@H]2[C@@H]1CCN2Cc1ccc(-c2ccccc2C(=O)O)cc1 257213767 CIZYSXUQXZQDHU-VXKWHMMOSA-N 392.499 4.027 0 40 GIAB O=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc(F)cc1 257251245 JPZQEQRZXLCRGH-FQEVSTJZSA-N 393.418 4.234 0 40 GIAB CCn1cc(CN2CC[C@H](c3cc(Nc4ccc(OC)cc4)cc(C)n3)C2)cn1 257320289 VWBPCZQSGKVHJP-IBGZPJMESA-N 391.519 4.348 0 40 GIAB Fc1ccc(CN2CCC(c3nnc4ccc(-c5ccccc5)nn34)CC2)cc1 306136907 QGJCVTRLFIKMKK-UHFFFAOYSA-N 387.462 4.310 0 40 GIAB CC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1csc3ccc(Cl)cc13)CCO2 306139102 SPIDTRYOCVOXPE-WOJBJXKFSA-N 392.952 4.204 0 40 GIAB CCCOc1ccccc1C(=O)Nc1ccccc1I 408586134 LISFAJKCXDCKGA-UHFFFAOYSA-N 381.213 4.332 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Br)cc1C 408622332 OYLBMCYIPQCAIW-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1 409338423 JPKBQAKYJFBSAQ-PDGQHHTCSA-N 396.468 4.069 0 40 GIAB COc1ccc(CN(CC2CCC2)C(=O)c2nc3cccnc3s2)c(OC)c1 509356770 AOIRQFKLSCIRPM-UHFFFAOYSA-N 397.500 4.151 0 40 GIAB Cc1cnccc1N1CCC(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)CC1 563937601 PBYIELJGEAOBAQ-UHFFFAOYSA-N 389.503 4.048 0 40 GIAB COc1ccc(CC(=O)NCCc2ccc(-c3ccsc3)s2)cc1OC 575414107 XCVMMEUBKOUJAN-UHFFFAOYSA-N 387.526 4.395 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccco1)c1cccs1 585146834 YBGOWCFIQNOSQN-HNNXBMFYSA-N 391.514 4.077 0 40 GIAB O=C(NCc1ccc(OC2CCCC2)nc1)N1CCCO[C@H](c2ccccc2)C1 591824860 YPAHDSVFCOHZID-NRFANRHFSA-N 395.503 4.076 0 40 GIAB O=c1[nH]c(Cc2ccc3c(c2)CCO3)nc2cc(-c3ccc(F)cc3)sc12 614442947 MRIWWBVQLFUJER-UHFFFAOYSA-N 378.428 4.316 0 40 GIAB CN1CCCCCOc2ccc(C(=O)NCC3CC3)cc2Cc2cccc(c2)C1 643580012 NGPZLBYREYPYDA-UHFFFAOYSA-N 392.543 4.412 0 40 GIAB Cc1c(NC(=O)NC[C@@H]2C[C@H](c3ccccc3)CO2)cccc1-c1ncco1 667130640 AQKPYWYSDIMDTP-ROUUACIJSA-N 377.444 4.344 0 40 GIAB CC(C)[C@H](C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1 1537968956 FFNIPLRJLWUAIW-INIZCTEOSA-N 379.435 4.063 0 40 GIAB O=C(NC[C@]1(O)CCCc2sccc21)C1c2ccccc2Oc2ccccc21 1889298779 KKSMNORIBDNEHV-HSZRJFAPSA-N 391.492 4.326 0 40 GIAB CC[C@H](C(=O)N1CCC[C@](O)(COc2ccc(F)cc2)CC1)c1ccccc1 2037912655 TUKZFXVVNFAQLS-JTHBVZDNSA-N 385.479 4.142 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 802814 MJMVSZBFUJFMKS-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1 897737 IZDXGTBTYRSLJU-UHFFFAOYSA-N 397.456 4.075 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(F)c1)OCCO3 928322 DLTMNEICVUPBET-UHFFFAOYSA-N 384.432 4.184 0 40 GIAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(C)c2)cc1 1059616 RYXHAYGVGXJQQS-LJQANCHMSA-N 376.378 4.167 0 40 GIAB O=C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl 1402814 SHCMIMNITPATDV-UHFFFAOYSA-N 378.664 4.059 0 40 GIAB C[C@@H](O)c1nc2ccccc2n1C[C@H](O)Cn1c2ccccc2c2ccccc21 2090673 IMUBNGSMXHZEDS-IAGOWNOFSA-N 385.467 4.259 0 40 GIAB biogenic C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 2231331 ZMVNYNPGWPJVLS-JTQLQIEISA-N 397.884 4.284 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCCc1nc3ccccc3s1)CC2 2628796 NEJRMLIFRCZLQD-UHFFFAOYSA-N 396.512 4.221 0 40 GIAB CCOCCCNC(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 2653584 AQBAEHKWDHXDAN-UHFFFAOYSA-N 377.897 4.205 0 40 GIAB CCN(C(=O)COC(=O)c1ccc(NC(C)=O)cc1)c1cccc2ccccc12 3217083 VGKVXHLZXUFALM-UHFFFAOYSA-N 390.439 4.008 0 40 GIAB Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(Br)cc12 3378689 NRIMEZOCNMKQSR-UHFFFAOYSA-N 388.217 4.162 0 40 GIAB O=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1 4351205 MRNUSXSWNOKJJX-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB CCOC(=O)N1CCN(CCCCOc2ccc(C(C)(C)CC)cc2)CC1 4429324 PSAAJZQVMDDRNO-UHFFFAOYSA-N 376.541 4.307 0 40 GIAB Cc1ccccc1N[C@@H]1SC(=O)N(Cc2ccc(Br)cc2)C1=O 4748395 CPFYMVOSLMJSRD-OAHLLOKOSA-N 391.290 4.391 0 40 GIAB S=C(NCc1ccccc1)N(CCc1nc2ccccc2[nH]1)C1CCCC1 4861850 VKXZJNIVKUPENO-UHFFFAOYSA-N 378.545 4.425 0 40 GIAB CNC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCC2 5055718 GRNOATRWJBYCLH-UHFFFAOYSA-N 390.508 4.367 0 40 GIAB CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CC[C@]12C 5275278 PEPHLKDOCOKBSE-MYXGGZSZSA-N 378.509 4.231 0 40 GIAB Cc1cc2oc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(=O)c2cc1C 5345700 AKNYXXMCKNWSIO-UHFFFAOYSA-N 396.874 4.026 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Cl)c2Cl)NC(=O)N1 5700144 ZDGZEPPYSZAJLI-INIZCTEOSA-N 376.243 4.260 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2Cc2ccccc2)[C@@H]1C 6049465 UDCVNMWZMLUMEY-JBYIUTFZSA-N 379.500 4.375 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)NC2CCCCC2)cc1Cl 6104127 GSFYZQSVOOXRPQ-CYBMUJFWSA-N 378.929 4.159 0 40 GIAB Cc1cc(Cl)ccc1OCc1cccc(-c2nc3c4cn[nH]c4ncn3n2)c1 6412772 NGCLOALPCUZPAQ-UHFFFAOYSA-N 390.834 4.208 0 40 GIAB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(COc4ccccc4)nc3c12 6759518 PRNALJBCYQZTQX-UHFFFAOYSA-N 383.455 4.323 0 40 GIAB Cc1c(O)ccc2c(CSc3nnc(-c4ccccc4F)o3)cc(=O)oc12 7191936 ZXPABBZCCQPJSM-UHFFFAOYSA-N 384.388 4.288 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)c4ccccc4)c(=O)c23)s1 7671903 VXPQGXRNIFCNSV-UHFFFAOYSA-N 395.509 4.158 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1 7785628 GRNLGPDQRHXWJD-UHFFFAOYSA-N 396.420 4.022 0 40 GIAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1nc2ccccc2s1 8039627 QRKVESAFWBIPIN-UHFFFAOYSA-N 395.267 4.328 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1 8271139 QBQXTOWSYHLWGX-CXAGYDPISA-N 399.903 4.443 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(F)c2C)o1 8571652 VAOWKZCVGWFKFQ-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 8727906 DTHIKPIRBQPGDQ-UHFFFAOYSA-N 377.362 4.146 0 40 GIAB COC(=O)c1ccc(CNC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cc1 8752584 OYKKTWMTTPXLJW-UHFFFAOYSA-N 398.846 4.031 0 40 GIAB COc1ccc(OCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 9577334 ZXDCILQWEZENHR-UHFFFAOYSA-N 378.413 4.187 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2ccccc2)CC1 9956801 UAXYLDNZEPANDX-ZVQQDINOSA-N 388.511 4.302 0 40 GIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(F)c(Cl)cc1Cl 10455171 JPOXKTOKVQOKEK-UHFFFAOYSA-N 381.234 4.189 0 40 GIAB COc1ccccc1N(C(C)=O)c1nc(CSC2=NCCS2)cs1 10863289 KGOTXGXPWPERFM-UHFFFAOYSA-N 379.532 4.172 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CN(C)Cc1ccccc1N1CCCC1 11193199 KTMFYXBPXRNXTK-GOSISDBHSA-N 383.511 4.077 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1 11640474 ZVEIBJQILZPBGW-INIZCTEOSA-N 392.459 4.252 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2cc(C)cc(C)c2)cc1 12062735 RMHLZMLQZCLXAR-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB O=C(NC1(c2cccc(F)c2)CCCC1)c1ccc(-n2cnnc2)cc1Cl 12148408 HVQFHQKINMEQCI-UHFFFAOYSA-N 384.842 4.259 0 40 GIAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccnc4)=NN32)cc1 12196195 CKJPMEBZQAIDGS-NFBKMPQASA-N 387.439 4.341 0 40 GIAB COc1ccccc1Cc1nnc(NC(=O)c2cc(C3CCCCC3)no2)s1 12202337 ZYSBSQMXRICEQP-UHFFFAOYSA-N 398.488 4.426 0 40 GIAB CCOC(=O)C1CCN(c2ncc(-c3ccccn3)c(-c3cccs3)n2)CC1 12222157 XIVBIRGUXPTIOY-UHFFFAOYSA-N 394.500 4.047 0 40 GIAB C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 12323778 VCLIPKAKMAKMGS-LLVKDONJSA-N 386.377 4.424 0 40 GIAB C[C@H]1CCc2ccccc2N1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 12522612 WALUIDFALWDIIC-ZDUSSCGKSA-N 382.464 4.271 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(Oc2ccccc2)cc1 12786173 KQAJJWGWNKZNDA-UHFFFAOYSA-N 378.403 4.329 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2Br)cc1 12846168 VOEJZKSSTSQRAQ-SFHVURJKSA-N 389.293 4.233 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc1 12847104 NKFYYKFPUHPGRW-UHFFFAOYSA-N 380.469 4.262 0 40 GIAB O=C(OCc1csc(-c2ccc(F)cc2)n1)c1cccnc1N1CCCC1 12863643 AOEKEAFHESBHKD-UHFFFAOYSA-N 383.448 4.301 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1 12886314 JSRULRGCMWMXSA-GOSISDBHSA-N 392.503 4.298 0 40 GIAB CC(C)(C)C1CCC(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)CC1 12973616 XOHIFSLONNDQMD-ABHNRTSZSA-N 378.582 4.090 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1 13131981 ZKLQIEODAMLDSR-CVEARBPZSA-N 390.274 4.322 0 40 GIAB O=C(Nc1nnc2n1CCCS2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 15865773 PYMGHKPVRHPPIL-UHFFFAOYSA-N 396.316 4.064 0 40 GIAB Cc1ccc(CNC(=O)COc2cccc3ccc(N4CCCCC4)nc23)cc1 17041348 VQSVKJMWPJYWRX-UHFFFAOYSA-N 389.499 4.229 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1C 18241323 ARDJKSVADWQDFE-SFTDATJTSA-N 389.451 4.021 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)NC)cc1OCC 19209085 HMYVVFRDNONQIS-UHFFFAOYSA-N 390.867 4.139 0 40 GIAB O=C1N[C@H](c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)Nc2ccccc21 19355689 YIZLLGMDHXTWPI-UKRRQHHQSA-N 390.283 4.413 0 40 GIAB COC(=O)c1c(C)nc2ccn(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1 19962822 WBGZTTOJEXORMR-UHFFFAOYSA-N 388.398 4.287 0 40 GIAB COc1ccc(Nc2nc(C)c3c(n2)C[C@@H](c2ccccc2OC)CC3=O)cc1 19973867 YNPTUGSQHFLPSB-OAHLLOKOSA-N 389.455 4.459 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3cc(-c4ccc(Cl)cc4)nn32)c1 20736789 JROCRUNUSMSJFQ-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB CC(C)c1c(C(=O)NC2CCN(C(C)C)CC2)cnn1-c1cccc(Cl)c1 23110375 GZIXONHLCQOQMK-UHFFFAOYSA-N 388.943 4.252 0 40 GIAB Cc1c(C(=O)NCCc2c[nH]c3ccccc23)cnn1-c1cccc(Cl)c1 24489134 UMEYECAPWFKYHD-UHFFFAOYSA-N 378.863 4.288 0 40 GIAB O=C(COc1ccccc1Cl)NC[C@H](c1cccs1)N1CCCCC1 27580659 JLSLOIHGHBBGCH-MRXNPFEDSA-N 378.925 4.124 0 40 GIAB CC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C3CCCCC3)cc2)s1 32551320 MCXKOUZENKAFJM-UHFFFAOYSA-N 393.530 4.200 0 40 GIAB CCCCn1c(SCc2cc(C=O)ccc2OC)nc2ccccc2c1=O 32931593 JTGMJQJCHXDJGW-UHFFFAOYSA-N 382.485 4.310 0 40 GIAB Cc1cc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2n1 32932898 GBTPPGXSOMLNDF-UHFFFAOYSA-N 380.391 4.041 0 40 GIAB COc1cccc(-c2csc(-c3nnn(-c4ccc(Cl)cc4)c3N)n2)c1 33265160 WTVOXVVLGAQBGJ-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)c4ccccc4c3=O)n2)c1 33273825 WCCKAXBWRXLTQH-UHFFFAOYSA-N 394.434 4.470 0 40 GIAB O=C(Cc1csc(COc2ccccc2)n1)NCCc1c[nH]c2ccccc12 33326183 NUHUAVGAISZUGD-UHFFFAOYSA-N 391.496 4.105 0 40 GIAB biogenic O=C(/C=C/c1cccc2ccccc12)NCc1ccccc1CN1CCOCC1 40033583 ITYYTADQWBBBKB-OUKQBFOZSA-N 386.495 4.002 0 40 GIAB COc1cc(NC(=O)N(C)Cc2ccc(Br)cc2)cc(OC)c1 40097739 DCICYTWIKJNSBW-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c(OC)c1 40287938 MVZSIMXDCZNWPU-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 46812592 CIWAXYDOHHSBGQ-UHFFFAOYSA-N 380.473 4.159 0 40 GIAB CCNC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCCC3)c2)c1 46863663 KLFMTAKATVGDTN-UHFFFAOYSA-N 393.487 4.207 0 40 GIAB CN(C)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1F 48355827 SRFBMKHBGVQURT-SFHVURJKSA-N 384.451 4.030 0 40 GIAB CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4c[nH]c5ccccc45)C3)o2)cc1 49170213 HSCHUKWORPMDQM-KRWDZBQOSA-N 387.487 4.273 0 40 GIAB biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2cccc(Cl)c2C)CC1 54225155 RCKSUTGHNHJEGU-UHFFFAOYSA-N 392.330 4.371 0 40 GIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CC2CCCCC2)CC1 58152684 FFBHPSKLCDBRQU-QGZVFWFLSA-N 375.532 4.115 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)NC1CCCCC1 59843519 VZDLIXXAHACZIB-UHFFFAOYSA-N 391.103 4.283 0 40 GIAB NC(=O)c1cc(Cl)ccc1NCC(=O)Nc1ccccc1-c1ccccc1 63481385 NDMIBKLVZOELHX-UHFFFAOYSA-N 379.847 4.157 0 40 GIAB Cc1ccc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1C 67259321 BRENUCYRFLUCNS-SFHVURJKSA-N 380.513 4.485 0 40 GIAB Cc1c(NC(=O)NCC2(N(C)C)CCCC2)cccc1NC(=O)c1ccccc1 69459930 SPCJXTLLJCXAEZ-UHFFFAOYSA-N 394.519 4.243 0 40 GIAB Cc1noc(NC(=O)c2cccnc2Oc2ccc(Br)cc2)c1C 72311495 JXNZMYRAVCOKRM-UHFFFAOYSA-N 388.221 4.494 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359589 VRCQTAJPTYAKQT-GOSISDBHSA-N 392.890 4.141 0 40 GIAB O=C(Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(C2CC2)C1 89851178 AVSHWYMAGKZEBM-CQSZACIVSA-N 388.389 4.322 0 40 GIAB O=C(COC(=O)CCc1ccc(Cl)s1)N[C@@H]1CCC[C@H](C(F)(F)F)C1 95369357 MKAJFTSWXKDVOO-WDEREUQCSA-N 397.846 4.115 0 40 GIAB C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)CCc1ccc(Cl)s1 95972216 MABZMJVWXZKNJB-OLZOCXBDSA-N 386.945 4.238 0 40 GIAB COc1cc(C)sc1C(=O)O[C@@H](C)c1nc2ncc(Br)cc2[nH]1 95979106 VSLGZSZUGWXVCP-QMMMGPOBSA-N 396.266 4.017 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3nccs3)CC2)c2ccccc21)NCC1CC1 96052670 JCJITFMSJHMJHD-SFHVURJKSA-N 395.572 4.081 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccco3)CC2)c2ccccc21 96242324 XSKQXRLPVQGEBW-SFHVURJKSA-N 394.515 4.199 0 40 GIAB COc1ccc([C@H]2NC(=S)N(C)C(C)=C2C(=S)Nc2ccccc2)cc1 100857974 QDVIZXBWRULTFU-GOSISDBHSA-N 383.542 4.270 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(C)c1 102763936 DUBQVPVRLLLWOE-XPWALMASSA-N 398.462 4.355 0 40 GIAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccccc1 109329120 LEMLTNMVMQTWEF-UHFFFAOYSA-N 395.484 4.258 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC(=O)[C@@H]32)C1 123200773 KWOUHQLFAVONNL-IAOPWSLNSA-N 376.537 4.137 0 40 GIAB O=C(NCc1ccc([C@H](O)c2ccco2)s1)c1ccc(OC(F)(F)F)cc1 206685272 FSXIRACAVGGHNO-MRXNPFEDSA-N 397.374 4.251 0 40 GIAB O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 216757638 XGNOHLHSQRKQMZ-UHFFFAOYSA-N 381.428 4.404 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Br)s1 222859375 KKQYJAAQSKFJKI-ZIAGYGMSSA-N 382.352 4.288 0 40 GIAB COc1cccc(OCCNC(=O)CSCc2cccc3ccccc23)c1 224954092 MTMGCWDVYWKBHK-UHFFFAOYSA-N 381.497 4.277 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225102409 HVYABPLSVDDGJI-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN(C)C)cc3)CCCC2)cc1 225531794 OICGGCKVGFTIBA-UHFFFAOYSA-N 396.531 4.476 0 40 GIAB O=C(CCc1ccccc1Br)NCc1ccc(-c2cccnc2)nc1 225764746 NGBXAIQLKFMBEL-UHFFFAOYSA-N 396.288 4.155 0 40 GIAB Cc1nc(Cc2ccccc2)ncc1C(=O)N1CCC(Cc2ccccc2)CC1 225794806 UQMSMVZBRPULOI-UHFFFAOYSA-N 385.511 4.471 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(F)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257229850 FZSBNFWPUSRQCA-CKMSOXPYSA-N 381.463 4.142 0 40 GIAB O=Cc1cn(Cc2ccccc2Br)c2cc(Cl)c(F)cc2c1=O 390822855 LSUDXLOEFUFQFH-UHFFFAOYSA-N 394.627 4.417 0 40 GIAB O=C(c1cccc(OCc2ccccc2)c1)N1CC(N2CCc3ccccc3C2)C1 390828091 OOOJRUZLTFYVGA-UHFFFAOYSA-N 398.506 4.148 0 40 GIAB O=C(c1cc(Br)cs1)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2 390832208 YAHWMEWHTGQOPI-STQMWFEESA-N 393.306 4.120 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 408587312 TWHIBIPOMNOZDD-UHFFFAOYSA-N 397.880 4.106 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nc2ccccc21 408692973 ZVZZAQJEFOYMQV-UHFFFAOYSA-N 397.500 4.352 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 409103575 CKCHGOGYLFQPQI-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)o1 409176643 UCZPCSXJNNVWEW-UHFFFAOYSA-N 383.787 4.208 0 40 GIAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409248090 FXNOEGOBRLOZHQ-LICLKQGHSA-N 391.254 4.485 0 40 GIAB O=C(Cc1nsc2ccccc12)N1CCOC[C@@H]1c1nc2ccccc2s1 521031050 OCOAFNKPMGWDGK-MRXNPFEDSA-N 395.509 4.049 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3cccc[n+]3[O-])n2)c(C)n1CCC(C)C 585086097 GYEUKBGCLDQQTB-UHFFFAOYSA-N 384.505 4.160 0 40 GIAB COCCc1ccc(Oc2ccc(NC(=O)N3CC[C@@H]4CC[C@@H](O)[C@@H]43)cc2)cc1 626373020 DSLSCWCLSRUPHI-MTNREXPMSA-N 396.487 4.045 0 40 GIAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(CC)CC)C2 643574638 GDXSKKBQRZCMTP-UHFFFAOYSA-N 376.541 4.002 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NCC[C@H](CCO)c1ccsc1 1565519446 IAOCQLKDIVURTO-OAHLLOKOSA-N 385.451 4.372 0 40 GIAB O=c1c2ccccc2nc(SCCN2CCCCC2)n1CCc1ccccc1 905604 BHTBDJMRXLCQNE-UHFFFAOYSA-N 393.556 4.217 0 40 GIAB CCOc1c(S(=O)(=O)N2CCc3ccccc3C2)ccc(Cl)c1Cl 936493 PQXFLHZXBHAFCM-UHFFFAOYSA-N 386.300 4.139 0 40 GIAB CCOC(=O)c1sc2c(c1NC(=O)c1ccc(Cl)cc1)CCCC2=O 1092746 CGCJLAOSSZSYIS-UHFFFAOYSA-N 377.849 4.350 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)cc1 1222376 OTCWPTQXMGQUNQ-UHFFFAOYSA-N 391.452 4.379 0 40 GIAB Cc1cc2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12 1223195 HQCYWPXIUIZVFB-UHFFFAOYSA-N 388.496 4.262 0 40 GIAB Cc1ccccc1OCc1nnc(SCCN2CCCC2)n1-c1ccccc1 1356139 QCXXSOISNANRNA-UHFFFAOYSA-N 394.544 4.343 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1OC 1509637 UBRRXIOBAMTZFK-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB COCCNc1nc(SCc2cc(C(C)=O)ccc2OC)nc2ccccc12 2948618 DFCNSKODMPVTEP-UHFFFAOYSA-N 397.500 4.192 0 40 GIAB CCOc1ccc(CN(C)CC(=O)Nc2cc(Cl)ccc2Cl)cc1OC 3377703 TWXFRKYFEXWKHT-UHFFFAOYSA-N 397.302 4.471 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCCC[C@H]3C)s2)c1C 3463312 MRBPSNAROPFZQT-CYBMUJFWSA-N 376.551 4.392 0 40 GIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1Cl 3549009 YDLYUWMDHPENFL-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)cc1 4176217 ZMVQUOSUCROMAE-UHFFFAOYSA-N 393.512 4.426 0 40 GIAB CC(C)(C)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1 4377181 DGRXKDFFRATIOS-UHFFFAOYSA-N 396.468 4.239 0 40 GIAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1 4872839 UZLWXPVYEILBLD-RKOYOZNISA-N 394.515 4.188 0 40 GIAB CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21 5136602 YGTCHUUIVNCUQW-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1Br 5321674 LKMCGZIXFLUADK-UHFFFAOYSA-N 388.261 4.136 0 40 GIAB CC[C@H](C(C)=O)c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1 5651162 ZWUMDFWFKWDFBI-OAHLLOKOSA-N 386.444 4.035 0 40 GIAB in-vitro CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCC(=O)O 5727279 ZYSMMUGGIRKQKF-UHFFFAOYSA-N 393.436 4.313 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NC1CCCCC1 5780472 CGIZBQSLXSXAOE-UHFFFAOYSA-N 383.926 4.200 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc(F)cc(F)c1 5937910 AFPXPCYEXYULQU-UHFFFAOYSA-N 396.349 4.198 0 40 GIAB CCn1nc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2c1=O 6401016 QNEBFHREXQYFCT-UHFFFAOYSA-N 399.450 4.248 0 40 GIAB COc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)cc1Cl 6628279 QGDIGCLOCFUZFV-KRWDZBQOSA-N 395.286 4.395 0 40 GIAB CSCC[C@@H](NC(=O)Cc1ccc2c(c1)CCC2)c1nc2ccccc2[nH]1 6657826 DQIPKGYYKIBUAL-HXUWFJFHSA-N 379.529 4.205 0 40 GIAB Cc1ccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 6867416 YKKSTZKLLPFCNS-UHFFFAOYSA-N 380.513 4.101 0 40 GIAB O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1C(F)(F)F 7392042 KEOVUPGVRLWQDO-UHFFFAOYSA-N 381.379 4.274 0 40 GIAB O=C(COc1ccc(F)cc1Cl)NCc1ccc(CN2CCCCC2)cc1 7448570 ZURQILTYIATSRD-UHFFFAOYSA-N 390.886 4.160 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCc2ccccc21)c1ccccc1 7600742 INVXYDDFZYTUMS-GOSISDBHSA-N 399.494 4.179 0 40 GIAB Cc1cc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc(C)c1Cl 7759290 JDYNWZVGWNQHFI-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB CCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC 8685865 LFCOEQGAPUUBFT-UHFFFAOYSA-N 393.534 4.104 0 40 GIAB CC(C)CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810134 VEWKNJYLGDKJEG-UHFFFAOYSA-N 398.887 4.056 0 40 GIAB C[C@@H](NC(=O)Cn1c(S)nnc1-c1cccs1)c1ccc2c(c1)CCCC2 8987891 MEOAMXIVORYHEF-CYBMUJFWSA-N 398.557 4.052 0 40 GIAB COc1ccc(N2C[C@@H](c3nc(-c4cccc(C)c4)no3)CC2=O)cc1Cl 9320903 MITLIZYDACDSGT-AWEZNQCLSA-N 383.835 4.228 0 40 GIAB Cc1[nH]c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc1Cc1ccccc1 9946683 WXDDDHIQACESPF-INIZCTEOSA-N 377.513 4.379 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1 9988654 HETCKVCOTCPMBJ-VAWYXSNFSA-N 399.494 4.066 0 40 GIAB O=C(NC[C@H](c1cccc2ccccc12)N1CCCC1)c1ccc2c(c1)OCO2 10330598 AMNPDTJVYOSQBS-OAQYLSRUSA-N 388.467 4.135 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)Nc1ccc(NC(C)=O)c(Cl)c1 10946572 PZCKUGPHOWRTSW-GFCCVEGCSA-N 375.856 4.136 0 40 GIAB CC[C@H](OC(=O)CCC(=O)c1ccc(C)s1)C(=O)Nc1ccc(F)cc1 11010421 RACGOFSDUZUJID-INIZCTEOSA-N 377.437 4.119 0 40 GIAB Cc1cc2cc(CNc3ccc(N4CCC[C@H](O)C4)cc3C)c(=O)[nH]c2cc1C 12088343 JSFZNAYCVHLMIJ-NRFANRHFSA-N 391.515 4.027 0 40 GIAB O=C1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccc(F)cc4)c3)ccc2N1 12117118 IKQHUBLDHSYXPU-UHFFFAOYSA-N 396.443 4.178 0 40 GIAB COCCNC(=O)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1 12234947 GHZJJQVZZHUFAI-UHFFFAOYSA-N 393.483 4.202 0 40 GIAB O=C(NCC(F)F)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12366604 SMPKCXZOKMKBNX-UHFFFAOYSA-N 395.396 4.352 0 40 GIAB CSCc1nnc(Sc2nc3c(Cl)c(C)nn3c3ccccc23)o1 12680190 CBQJGAHBEYBFRQ-UHFFFAOYSA-N 377.882 4.242 0 40 GIAB C/C=C/c1cc(C(=O)Nc2ccccc2N2CCCC2=O)cc(OC)c1OC 12975242 QAFDHEVORIFYDL-XBXARRHUSA-N 380.444 4.116 0 40 GIAB CC(C)[C@H](NS(=O)(=O)c1ccccc1Cl)c1ccc2c(c1)OCCCO2 12991712 ODKRCVIMHBAVNS-IBGZPJMESA-N 395.908 4.177 0 40 GIAB CC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Cl)cc1Cl 13572093 VTHSTNWJAYGKQJ-NSHDSACASA-N 382.276 4.169 0 40 GIAB Nc1nc2c(s1)[C@@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2 15081507 KLVZKZCNOXSQBV-CYBMUJFWSA-N 385.876 4.432 0 40 GIAB CCc1ccc2c(CSc3nnnn3-c3cc(C)cc(C)c3)cc(=O)oc2c1 15517844 IPTWJXMJKFYMOQ-UHFFFAOYSA-N 392.484 4.240 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N2CCC(C)CC2)o1 15860332 NBKUAYOOIQMOOA-CQSZACIVSA-N 395.297 4.147 0 40 GIAB CCOc1ccc(Cc2n[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2=O)cc1 16777463 VKLQRFVZOAUQEL-UHFFFAOYSA-N 391.258 4.205 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)NCC(C)C)C1 19498485 BNJQKABCVBJZLK-HSZRJFAPSA-N 398.572 4.359 0 40 GIAB CN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cc(C2CC2)on1 19589162 ZRWDUPKFUQKPJY-SYYKKAFVSA-N 379.504 4.035 0 40 GIAB O=C1Nc2cccc(Cl)c2[C@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20745032 UNHBENWRDGTZNO-LJQANCHMSA-N 399.237 4.409 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccccc2O)[C@H]1c1ccccc1OC 22699110 NQHSDLWJSQFQJT-VGOFRKELSA-N 396.487 4.119 0 40 GIAB CC(=O)Nc1ccc(C(=O)[C@@H](C)Oc2ccc(Br)cc2F)cc1 23645156 YYMFYLDIYFWONM-SNVBAGLBSA-N 380.213 4.197 0 40 GIAB COc1ccc(N(Cc2c(C)noc2C)S(=O)(=O)c2ccc(C)cc2)cc1 23658283 QCWBTUTWLDVARC-UHFFFAOYSA-N 386.473 4.004 0 40 GIAB O=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)NCCc1cccs1 24226482 ZWQUVUDJJBSPFU-UHFFFAOYSA-N 397.466 4.138 0 40 GIAB CS(=O)(=O)Nc1ccccc1NC(=O)c1cc2c(s1)CCCCCC2 24889808 LPGVWFZDTFOYPA-UHFFFAOYSA-N 378.519 4.031 0 40 GIAB Cc1ccc2nc(CSCc3coc(-c4ccc(F)cc4)n3)cc(=O)n2c1 24954747 MYYCQIQGFNSIAE-UHFFFAOYSA-N 381.432 4.230 0 40 GIAB COc1ccc(CCC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1OC 26907821 LGKLTJQNZMAEOZ-UHFFFAOYSA-N 385.504 4.129 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)nn(-c3ccccc3)c2Cl)c1C 27124547 WIGQCBOGJPVBGK-UHFFFAOYSA-N 385.851 4.339 0 40 GIAB O=C(Nc1nc(-c2ccc[nH]2)cs1)c1ccc(Cl)c(N2CCCC2=O)c1 28254549 RIYVUADPFJPZDO-UHFFFAOYSA-N 386.864 4.171 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1ccc2c(c1)OCCCO2 30623778 QPGLLHVBASPFNU-UHFFFAOYSA-N 384.432 4.292 0 40 GIAB COc1ccc([C@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 31430380 CBYNWEMJTGYPFZ-WZONZLPQSA-N 397.471 4.159 0 40 GIAB COc1ccccc1CC(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F 31967529 DJMMRJXNNWZJQM-UHFFFAOYSA-N 375.350 4.081 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1 32466236 LLKNSSADDXDMKR-UHFFFAOYSA-N 394.450 4.054 0 40 GIAB CC[C@](C)(NCc1ccccc1)c1nnnn1-c1cccc(C(F)(F)F)c1 35622570 IMHUZKNQKMBQDX-SFHVURJKSA-N 375.398 4.096 0 40 GIAB CNC(=O)c1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)c(C)c1 36393008 YKSYGWXYHRACCD-UHFFFAOYSA-N 386.542 4.476 0 40 GIAB O=C(NCc1cccs1)Nc1nnc(-c2cc(Cl)sc2Cl)o1 38488585 OUCBMKLSMWBNOC-UHFFFAOYSA-N 375.262 4.488 0 40 GIAB COc1ccc(C[C@H](NC(=O)c2cc(Cl)c[nH]2)c2ccc(OC)cc2)cc1 39995575 CFCHJHFZMMRZLZ-IBGZPJMESA-N 384.863 4.399 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 40090223 HJGXGICCESKODY-QFBILLFUSA-N 383.492 4.249 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 44900685 UTBFBPCPYISGTO-UHFFFAOYSA-N 385.467 4.460 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccc(Cl)cc2Cl)c1C 58132908 JWJJAFNENKNUCN-UHFFFAOYSA-N 397.302 4.430 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(CN3CCCC3=O)c2)c1 59307524 DKFWTANKJGEYBW-UHFFFAOYSA-N 399.878 4.063 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)O[C@H](c1ccccc1)c1ccncc1 62680951 FCXDGIUFMFDEID-TZIWHRDSSA-N 390.464 4.217 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1 67107590 DVBGPCKKXNLPMI-LSDHHAIUSA-N 383.448 4.192 0 40 GIAB CN(C)C(=O)c1cccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccc2)c1 71792459 UVYRWEOXXMGJIK-ZEQRLZLVSA-N 391.559 4.017 0 40 GIAB COC(=O)C[C@@H](NC(=O)Nc1ccc(N2CCCC2)c(C)c1)c1cccs1 71850086 MZVGHFYJLACPQX-MRXNPFEDSA-N 387.505 4.083 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cnc(N3CCCCC3)cc2C)cc1 72219229 IUIGOTRLYZFVIT-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB O=C(c1ccccc1F)N(C[C@@H]1CCN(Cc2ccccc2)C1)CC(F)(F)F 72304632 FNXUXNWKVHFTRC-QGZVFWFLSA-N 394.412 4.352 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@H](c2nccnc2-c2ccc(F)cc2)C1 72358627 AWVCXBODQWWVMV-IBGZPJMESA-N 375.447 4.231 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccn2)cc1OCCC 72414226 RVZASULZRLTHAH-UHFFFAOYSA-N 384.885 4.113 0 40 GIAB O=C(c1ccc2nsnc2c1)N(CCc1cccs1)Cc1cccnc1 77183803 UKKOJIJFZDJHIQ-UHFFFAOYSA-N 380.498 4.033 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 85340551 KXGVEGMKQFWNSR-DCANWHSYSA-N 392.580 4.478 0 40 GIAB biogenic,in-vitro CCc1cc(=O)n2nc(N3CCCCC[C@@H]3/C=C/c3ccccc3)sc2n1 95945022 ZCZGGRHTMDBUJA-QFQMRYFISA-N 380.517 4.176 0 40 GIAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)cc1 96114979 KQBKRDOXTBYKAS-UGKGYDQZSA-N 399.402 4.030 0 40 GIAB biogenic O=C(CSCc1ccccc1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 96119058 ZFFMZTAMPDCDQH-INIZCTEOSA-N 399.541 4.438 0 40 GIAB COCCn1ccc2cc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)ccc21 96223287 QJDMAQBTSRILEF-NRFANRHFSA-N 390.487 4.291 0 40 GIAB Cc1nc(C)n([C@H](C)Cc2cc(O)n3nc(-c4cccc(Cl)c4)c(C)c3n2)n1 100776245 KIVGLNFVQARRRJ-LLVKDONJSA-N 396.882 4.076 0 40 GIAB CC1(C)CC(=O)C(C(c2cccc(F)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 100950167 WIXKKTFNYPCTPB-UHFFFAOYSA-N 386.463 4.058 0 40 GIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc2c(c1)OCO2 102847293 MSFYJHZOEBSEFG-NYYJTOMGSA-N 392.293 4.478 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCC[C@@H](C3=O)[C@H](c3ccc(OC)cc3)N2N=O)cc1 102944383 QWNRHWNQHLYNSX-NCYKPQTJSA-N 380.444 4.469 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C)c(C)c1)=N[C@@H]2c1cccc(Cl)c1 105330320 OIYKBXGIRRXCTQ-IBGZPJMESA-N 393.878 4.262 0 40 GIAB C[C@H](C(=O)Nc1cccc2ncccc12)N1CCO[C@@H](c2ccc(Cl)cc2)C1 105779274 VFMJOSVFKFZTPH-QVKFZJNVSA-N 395.890 4.289 0 40 GIAB CC(C)c1cc(=O)oc2cc(OCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)ccc12 106742961 XISDTCVEMZRSQC-ZKNHNOBHSA-N 383.488 4.236 0 40 GIAB COc1ccc(CCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC 218924707 LJBCMTHUMDWPSF-UHFFFAOYSA-N 391.895 4.102 0 40 GIAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)c1cccc(C(F)(F)F)c1 222963730 RQHNPTKOKRMVKK-UHFFFAOYSA-N 392.406 4.013 0 40 GIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224085952 GOBQOSABHBHYAA-HXUWFJFHSA-N 394.559 4.339 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1 224252338 NHTVXPFUXBPLHX-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB Cc1cc(C)cc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224516310 JUOZHQYXFBFLSB-OAQYLSRUSA-N 394.559 4.078 0 40 GIAB CCN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224620933 CGHYFGNXVMCIGA-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225093252 YHZFVZBBJHGLRU-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB COc1ccc(NC(=S)NCCSCc2cccc(C)c2)cc1OC 225336994 JVDCFMNJPMGJOF-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccccc2F)c1 225412624 ZOHVHKBJFKFCMK-UHFFFAOYSA-N 392.521 4.141 0 40 GIAB Cc1cc(NC(=S)NCc2cccc(OC(C)C)c2)ccc1N1CCCC1=O 225524858 KVHCSNDWOOKTAJ-UHFFFAOYSA-N 397.544 4.396 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257317239 VIXRGSJILNTQGE-GOSISDBHSA-N 376.456 4.294 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704552 PMHPFTPMMXNQIR-UHFFFAOYSA-N 394.496 4.384 0 40 GIAB Cc1sc2nc(-c3cc4c(cc3Br)OCO4)nc(O)c2c1C 408735121 OFHPKQVWIPJRSN-UHFFFAOYSA-N 379.235 4.172 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C(C)C)c(OC)cc2C)C1=O 409018444 WVJBTVZCHWMTSX-VGSSETLESA-N 391.489 4.115 0 40 GIAB Cc1ccc(-c2c(C)s/c(=N\S(=O)(=O)c3ccc(Cl)cc3)n2C)cc1 409205290 BDHVWORFRSWERF-ZZEZOPTASA-N 392.933 4.313 0 40 GIAB CCCCCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O 409209433 FLLGKRJHNOMPDA-ZROIWOOFSA-N 383.853 4.030 0 40 GIAB CCc1cccc2c1OCC[C@@H]2NC(=O)[C@@H](OC1CCOCC1)c1ccccc1 533960800 HBXJKKSFBARCEI-GMAHTHKFSA-N 395.499 4.126 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3ccc(OC4CCCC4)c(Cl)c3)C2)n1 580460093 MNAWQZUQHGHLRD-ZDUSSCGKSA-N 390.871 4.374 0 40 GIAB COc1ccc(C(=O)Nc2cccc(CNC[C@H]3COc4ccccc43)c2)cc1 585083569 GVLVRSUDFNLUNM-IBGZPJMESA-N 388.467 4.213 0 40 GIAB O=C(NC[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ccc3cccnc3n2)CC1 654600100 GJUAJEUJPNNARB-NHCUHLMSSA-N 386.499 4.323 0 40 GIAB c1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)ccn1 1501040566 YJDSTLQQBNTWOP-UHFFFAOYSA-N 383.546 4.450 0 40 GIAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 632184 WWZJOYBFWHHHKS-OAHLLOKOSA-N 381.215 4.054 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC=CC[C@H]1C(=O)OCC(F)(F)C(F)F 1446290 PCVZXIILIGIBNH-CHWSQXEVSA-N 393.764 4.305 0 40 GIAB COc1ccccc1[C@H]1c2c(oc3ccccc3c2=O)C(=O)N1c1nccs1 2254354 YHUQYMIYPILZMU-KRWDZBQOSA-N 390.420 4.008 0 40 GIAB CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccco1 2271224 ZASLJIOHGXEDGO-CTNGQTDRSA-N 395.455 4.432 0 40 GIAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1 2474739 YRADGWZWPGLRDN-DOTOQJQBSA-N 392.425 4.478 0 40 GIAB COC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 2635785 INFUTCKSYWEKNB-OAHLLOKOSA-N 382.485 4.252 0 40 GIAB FC(F)C(F)(F)COCc1cccc(-c2nc3c4ccccc4ncn3n2)c1 2806221 AIASVNFMKUXVOD-UHFFFAOYSA-N 390.340 4.362 0 40 GIAB C[C@H](NC(=S)NC(=O)c1cc(Br)ccc1Cl)c1ccccc1 3258869 RPVMKVOUCOLAOQ-JTQLQIEISA-N 397.725 4.468 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1 3264209 IXCWTLUSWSAEQO-UHFFFAOYSA-N 397.858 4.018 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)[C@@H](C)Oc2ccccc2)CSC3)cc1 4088705 INPNRAFABDBFRM-OAHLLOKOSA-N 379.485 4.334 0 40 GIAB Cc1ccc(NC(=O)c2cnc(SCc3cccc(F)c3)n(C)c2=O)cc1C 4376242 OISINYNPIDYPBK-UHFFFAOYSA-N 397.475 4.081 0 40 GIAB O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cccc1Cl 4716456 ICJNMJXXVDHNNC-UHFFFAOYSA-N 393.116 4.457 0 40 GIAB CCc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cc(C)sc1C 4883367 LCQRFKYIMBGCTH-UHFFFAOYSA-N 387.501 4.381 0 40 GIAB O=C1C[C@](/C=C/c2ccccc2)(C(=O)NC2CCCCC2)N1c1cccc(F)c1 4889951 BNGNXXQFKIGLQA-DKUDOZJNSA-N 392.474 4.464 0 40 GIAB COc1cc([C@@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccccc1F 4997905 ZQWXNAOGGCXHPT-JOCHJYFZSA-N 379.387 4.234 0 40 GIAB COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 5902043 QQVRCDHTFMUIOF-GFCCVEGCSA-N 386.517 4.259 0 40 GIAB CCCCN(CCCC)C[C@@H](O)c1ccc(I)cc1 5973442 NDHXEFIQAXGTIR-MRXNPFEDSA-N 375.294 4.227 0 40 GIAB Cc1cc([C@@H]2NN=C(c3ccccc3)S2)c(C)n1-c1ccc(C(=O)O)cc1 6275728 SVVSLGIZKMJGQG-HXUWFJFHSA-N 377.469 4.489 0 40 GIAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)Nc1ccccc1 6907554 JEJUTAOKCZOSAC-UHFFFAOYSA-N 393.493 4.178 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(O[C@H](C)CC)cc2)C1=O 7071381 UAVQZERGUJBFEX-COEKHNBSSA-N 391.489 4.242 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)nnc1C1CC1 7121503 KEBMBJGNTSOUGQ-UHFFFAOYSA-N 399.564 4.143 0 40 GIAB CS(=O)(=O)c1ccc(-c2csc(Cc3nc4ccccc4s3)n2)cc1 7987715 ZFQQIATZUCTHIB-UHFFFAOYSA-N 386.523 4.414 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 8245742 DDEYGIQZOMQDRX-ZDUSSCGKSA-N 395.261 4.162 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccc(N4CCCC4=O)cc3)c2)cs1 8394711 IPDYBHVGTBSLRH-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)s1 8840851 IYEZDCLEOPQYOM-UHFFFAOYSA-N 392.546 4.047 0 40 GIAB Cc1nc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nn1-c1ccc(F)cc1 9910019 DXIXPKVRQARAIB-UHFFFAOYSA-N 394.406 4.009 0 40 GIAB CCc1nc2ccccc2n1CC(=O)NC1(c2ccc(OC)cc2)CCCC1 12115987 ZKTBDNBVHIBJGL-UHFFFAOYSA-N 377.488 4.193 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3ccncc3)on2)cc1 12371004 UMNYOEVTOXQXTH-QFIPXVFZSA-N 385.423 4.265 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(Cn2cccn2)cc1 12626193 DWZSMCJRGHUOLT-SFHVURJKSA-N 391.515 4.313 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1 12905224 NTDUNPYSINXCON-UHFFFAOYSA-N 380.227 4.366 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc(C)n(Cc3ccco3)c2C)c(C)c1 12925518 OVDLCLDJECAKRP-UHFFFAOYSA-N 393.487 4.040 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)o1 13640999 HODWZWFSALENFD-UHFFFAOYSA-N 386.276 4.423 0 40 GIAB C1=C(CCNCc2cccc(Oc3nnnn3-c3ccccc3)c2)CCCC1 13717773 MAAOXOSEYVQNLD-UHFFFAOYSA-N 375.476 4.435 0 40 GIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@@H]1COc2ccccc2O1 14157369 IMBRYHIDFFUYRR-OAHLLOKOSA-N 394.427 4.104 0 40 GIAB Clc1cc(CNCc2ccc(CN3CCCC3)cc2)cc2c1OCCCO2 15185451 VKOPTLRQLJMIQY-UHFFFAOYSA-N 386.923 4.387 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccccc2OCc2csc(C)n2)c1 18084241 HMURSJRPOWPYQL-UHFFFAOYSA-N 396.468 4.378 0 40 GIAB CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 18098356 MMPNJVSWEOJWGD-QYZOEREBSA-N 384.863 4.209 0 40 GIAB O=C(NCc1ccc(CN2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1 18174769 RFQZYQOHGJRVTM-UHFFFAOYSA-N 394.302 4.147 0 40 GIAB Cc1ccc2oc(C(=O)Nc3ccccc3C(=O)NC3CCCC3)cc(=O)c2c1 18699391 BBWSRTYVNJJFCH-UHFFFAOYSA-N 390.439 4.026 0 40 GIAB Cc1cccc(O[C@@H](C)c2nnc(NC(=O)CC[C@H]3CCCO3)s2)c1C 19235686 VSJUAUVEJKLKRA-LSDHHAIUSA-N 375.494 4.193 0 40 GIAB C[C@@H]1Cc2cc(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1 19498113 MAASJQQDZZNDRB-IEBWSBKVSA-N 397.490 4.399 0 40 GIAB Cc1nc([C@H]2CCCCN2Cc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 19765734 GQGVXAILSFKCEO-OAQYLSRUSA-N 396.510 4.277 0 40 GIAB Cc1nn2c(nnc3c(=O)n(-c4ccccc4)ccc32)c1-c1cccc(Cl)c1 19962766 KFKBLGVVDWJNMU-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB COc1cc(CNCCN(C)C)ccc1OCc1c(Cl)cccc1Cl 22074918 WNZHSNGHUDNIBC-UHFFFAOYSA-N 383.319 4.232 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)c1 24967393 YYBPYGQCQBFMFD-UHFFFAOYSA-N 393.468 4.132 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nc(-c3ccccc3)c[nH]2)cc1 26128720 GARNRIORXJMDON-AWEZNQCLSA-N 379.485 4.249 0 40 GIAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)NCCC1=CCCCC1 27235880 QMBNUTKJDAOQNB-UHFFFAOYSA-N 384.520 4.167 0 40 GIAB C[C@H](NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCO2 27693365 WKRSXNXQZCAEOA-AWEZNQCLSA-N 398.459 4.182 0 40 GIAB O=C(NCCCSc1ccccc1)[C@@H]1CCCCN1C(=O)c1cccs1 31552908 WCXXFOJHJXLUNU-KRWDZBQOSA-N 388.558 4.041 0 40 GIAB CCN1CCN(c2ccc(N[C@@H](C)C(=O)c3c[nH]c4ccccc34)c(C)c2)CC1 32772046 GEKINJVQOYACLX-SFHVURJKSA-N 390.531 4.302 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@H]3CCc4ccccc43)CCCC2)c1 32857776 QMKCVYZOMINSIN-FQEVSTJZSA-N 397.540 4.194 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)c1cccc(F)c1 32902438 QVUZTAPDBKKNFJ-JOCHJYFZSA-N 388.442 4.070 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc3c2CCCC3)cc1 35289398 YRFUFWDQKWMUKF-NRFANRHFSA-N 393.487 4.209 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1nncs1 35489194 PGFWBONFDQLNTR-HNNXBMFYSA-N 395.827 4.048 0 40 GIAB COc1ccccc1-c1nnc(C2CCN(C(=O)c3cccs3)CC2)s1 35597000 DNRURSVPBAFQBO-UHFFFAOYSA-N 385.514 4.295 0 40 GIAB Cc1cc(=O)c(C(=O)OCc2csc3ccccc23)nn1-c1ccccc1 40156488 WCHRCLNNSXJZNT-UHFFFAOYSA-N 376.437 4.113 0 40 GIAB CC(C)(C)n1nc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1C1CC1 42738087 GFDNSQAXICRYEX-SFHVURJKSA-N 395.503 4.264 0 40 GIAB CC(C)(C)n1nc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1C1CC1 42765404 IPXIPLNSQYIWCV-OAQYLSRUSA-N 380.536 4.082 0 40 GIAB C[C@H](NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Cl)c1 43453151 GZMIJUHQVRCRCU-JTQLQIEISA-N 388.823 4.219 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 44843578 IGMGXVYLOWAYFE-UHFFFAOYSA-N 390.439 4.085 0 40 GIAB COc1cc(/C=C/C(=O)N2[C@H](C)CC2(C)C)ccc1OCc1c(C)noc1C 48274851 LOHKXTYXUPOJKH-QSYFUGGGSA-N 384.476 4.292 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cccc(C)c2C)c(-c2cccc(Cl)c2)n1 57527754 SWSHRDSKHNOTFA-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB COc1ccccc1-c1nc(C(=O)Nc2ccc3c(c2)CCCN3C)cs1 58700844 XJIRQEWDUGCMSH-UHFFFAOYSA-N 379.485 4.453 0 40 GIAB Cc1nnnn1-c1cccc(NC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)c1 58896584 DOUXXGIQEMTUJY-SNVBAGLBSA-N 391.262 4.160 0 40 GIAB CCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N1CCc2sccc2C1 69419235 NQDSJMRNBZMVNZ-UHFFFAOYSA-N 398.484 4.053 0 40 GIAB O=C(c1cnccn1)N1CCC[C@@H]1c1cccc(Cc2ccc(Cl)cc2)n1 72357845 LSNHZIJGFNVHRT-HXUWFJFHSA-N 378.863 4.093 0 40 GIAB CCOCc1ccc(CNc2c(F)cc([N+](=O)[O-])c(N)c2Br)cc1 78903766 RVOXHJMIOXPHSX-UHFFFAOYSA-N 398.232 4.227 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CC[C@]2(O)CCCC[C@@H]2C1 80332419 WRSHZXRNROUPBB-FOIQADDNSA-N 390.936 4.160 0 40 GIAB C[C@@H](c1cc(F)ccc1F)N(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1 84647435 RYUCBCMTEJPBMV-BLMSOEDDSA-N 384.426 4.324 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc1C 89570290 AJZLNUXVITWOGT-HNNXBMFYSA-N 393.516 4.105 0 40 GIAB COc1cc(CO)c(Br)cc1OCc1c(F)cccc1Cl 95095081 RFVQUBWGVRUCTG-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccsc2-c2nc(C)no2)c1 207958450 NRLFATWQKVXFDT-UHFFFAOYSA-N 394.250 4.130 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1 223958646 VXJVVEDJMWRPFR-PMACEKPBSA-N 392.484 4.119 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1C1CCCC1 225006312 JXBHSEQEDBMVTN-SFTDATJTSA-N 389.528 4.182 0 40 GIAB CCCc1ccc(OCCNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1 225194220 GCOOKQGIJNYJJK-GOSISDBHSA-N 381.516 4.480 0 40 GIAB CC(C)Sc1nnc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)s1 225587487 UAPNPSFMWPIGNE-UHFFFAOYSA-N 398.362 4.287 0 40 GIAB CCOc1ccccc1NC(=S)NCc1nc(-c2ccccc2Cl)no1 225818692 KCUOPFIKDWZJLU-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCCOc1ccc(C(=O)Nc2c(Br)cc(N)cc2OC)cc1 227147233 RHCRVLFBRXJSKH-UHFFFAOYSA-N 379.254 4.081 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 253618014 KXGVEGMKQFWNSR-PUCFUPCXSA-N 392.580 4.478 0 40 GIAB O=C(CN1CCCCCC1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257202187 AKUQNYQOCFMUQU-NRFANRHFSA-N 381.520 4.195 0 40 GIAB CC(C)CC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(N)=O)CC1 257273612 NHKWLODCDVQCBO-UHFFFAOYSA-N 378.516 4.036 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1O 260784042 URJXNLZKVXVIKL-SSKCKEOISA-N 389.908 4.429 0 40 GIAB O=C(NCCCc1cc2ccccc2o1)C(=O)Nc1ccccc1C(F)(F)F 390831591 SSAREPVAOKWXGI-UHFFFAOYSA-N 390.361 4.139 0 40 GIAB COc1ccc(OC)c(-c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)nn2)c1 408535439 YWMSZRGUHUQHHC-UHFFFAOYSA-N 394.471 4.283 0 40 GIAB CCc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408707434 AVVOKDZBMORHKU-UHFFFAOYSA-N 384.785 4.176 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cc1C 408713364 VKYMNZPDKDADOU-UHFFFAOYSA-N 391.880 4.238 0 40 GIAB C[C@H]1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c2ccccc21 532856878 SGQGFVWVLOTFLK-ZDUSSCGKSA-N 378.453 4.108 0 40 GIAB Cc1ccncc1CC(=O)N[C@H](CC1CC1)c1cc(F)cc(Br)c1 613710058 GUFGXMQIMKFSLX-GOSISDBHSA-N 391.284 4.492 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)NC1CCN(c2ccccn2)CC1 660438997 WOBDGFWTLYJQOW-FQEVSTJZSA-N 378.520 4.214 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccsc1)c1ccco1 670095867 GDDPOLSFBCBRKW-MRXNPFEDSA-N 391.514 4.077 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@H](c2ccccc2)c2ccccc21 683516601 GYXGVIFFRTVJGK-NOZRDPDXSA-N 396.490 4.139 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1 1775966937 UDCHLICFJZHHMZ-CYBMUJFWSA-N 397.374 4.370 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)c(C)c1 2037840252 KMENORCPVSJAAI-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCC)c(OCC)c1 936346 XOVJCKQVKDLDAU-WYMLVPIESA-N 383.444 4.313 0 40 GIAB O=C(O)c1scc(Br)c1-c1c(Br)csc1CO 984424 RUZGYCANXUCANM-UHFFFAOYSA-N 398.097 4.192 0 40 GIAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 1085049 OZQXSJGBHCCBBZ-GOSISDBHSA-N 388.851 4.442 0 40 GIAB Cc1nc2ccccc2c(=O)n1CC(=O)N(C1CCCCC1)C1CCCCC1 1222278 FTLMLUMNGIQEEW-UHFFFAOYSA-N 381.520 4.199 0 40 GIAB COC(=O)c1ccccc1NC(=S)N1CCC(c2nc3ccccc3o2)CC1 1327223 GGJWVDQDKSAXHQ-UHFFFAOYSA-N 395.484 4.191 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl 1368268 OPZBTTXAJLCKKF-UHFFFAOYSA-N 393.921 4.294 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(F)cc1 2429233 RBRLZVCYJIUPMB-HXUWFJFHSA-N 395.430 4.292 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1 3217350 PTHCGZVLPDCINX-MRXNPFEDSA-N 376.250 4.125 0 40 GIAB CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(Oc2ccccc2)c1 3338180 XSAMNYCSKFAGJI-UHFFFAOYSA-N 392.411 4.068 0 40 GIAB Cc1cc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)ccc1Br 4062668 VXPVTFPJAZRLNQ-UHFFFAOYSA-N 385.261 4.379 0 40 GIAB O=C(C[C@@H](NCCC1=CCCCC1)C(=O)O)Nc1cc(Cl)ccc1Cl 4280190 RVGOVFMRDZUSFK-MRXNPFEDSA-N 385.291 4.255 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 4285928 XCLDWQHFPTWGQN-UHFFFAOYSA-N 399.541 4.211 0 40 GIAB CSc1ccccc1NC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O 4943980 WNVQUTNCNXNMDL-CYBMUJFWSA-N 398.509 4.098 0 40 GIAB N=C1SCC(=O)N1c1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1 5001307 JJEDBDHSOUSWHL-UHFFFAOYSA-N 391.827 4.421 0 40 GIAB CCOc1ccc(NC(=O)N[C@@H](C)c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 5001887 MOJSNADYLOREJK-LBPRGKRZSA-N 385.855 4.407 0 40 GIAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccccc31)N1N=C(c3ccccc3)C[C@H]21 5546082 GISGRKBXQSFFOY-YKSBVNFPSA-N 397.434 4.044 0 40 GIAB CCOC(=O)c1c(N2C(=N)SCC2=O)sc2c1CC[C@H](C(C)(C)C)C2 5598521 AOJRMHYWGUHJFB-JTQLQIEISA-N 380.535 4.090 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1C 6024025 KAFMTYIIWGTWCL-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)CC2=O)c1C 6084914 NZUKBIWEBWSBEU-QVRRQISLSA-N 394.559 4.377 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1Br 6275162 MZJXJGXRJFEKNZ-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 6348373 CNLOFBUQRRALDN-INIZCTEOSA-N 394.233 4.399 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccc(F)cc2)cc1 6679287 ZJUBFXCTOUIGQR-ORAYPTAESA-N 397.475 4.492 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OC)cc1 6743276 JFLXMACYPKCEOK-QFIPXVFZSA-N 391.471 4.363 0 40 GIAB CSc1cccc2sc(N(CCN(C)C)C(=O)c3cccs3)nc12 7599580 JUXHBEUDMWMNCY-UHFFFAOYSA-N 377.560 4.288 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nnc(Nc2ccccc2C)s1 7698886 FFHYELCAHYITHN-UHFFFAOYSA-N 376.551 4.331 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c(C)c1C 7726770 UPRDRORRCTZDOQ-UHFFFAOYSA-N 386.517 4.156 0 40 GIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCc2ccccc21 7763658 XKUAILKOCKQDAS-ZDUSSCGKSA-N 396.541 4.411 0 40 GIAB C[C@H]1CCN(C(=O)Cn2c(=O)oc3cc(Cl)ccc32)c2ccccc2S1 7866811 FGRGCOVSJADZDC-LBPRGKRZSA-N 388.876 4.165 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(OCc2ccccc2)cc1 7988273 CBTWJEBBZQGOEE-UHFFFAOYSA-N 399.450 4.073 0 40 GIAB Cc1cccc2nc(CN3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12 8004530 FMNPKPAEOBMMBJ-GOSISDBHSA-N 390.512 4.340 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccccc2N2CCCCC2)c(C)n1 9221416 MTNJWBSKKVBNGG-UHFFFAOYSA-N 384.549 4.377 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccnn1C1CCCC1 9376124 VOTIXVARGZBPJO-UHFFFAOYSA-N 383.883 4.457 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(Cl)c1 9594657 NUEVHLJDPQENIN-UHFFFAOYSA-N 396.661 4.304 0 40 GIAB CC(C)n1c(SCC(=O)Nc2nccs2)nnc1-c1cc2ccccc2o1 9595154 BNIJEYYWMCDSTI-UHFFFAOYSA-N 399.501 4.460 0 40 GIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C(C)C)cc2)CC1 10010364 WACAOPHXEXGESZ-UHFFFAOYSA-N 399.922 4.384 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2C)cc1 10334645 IJNJRGSFTWLORS-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc(OCCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 11059800 VSQCANMMRXHLDC-UHFFFAOYSA-N 379.460 4.295 0 40 GIAB O=C(CNc1cc(Cl)cc(Cl)c1)Nc1ccc(N2CCCC2=O)cc1 11549359 FPTNHVPWSOAXTN-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCC(=O)N1CCC[C@@H](C)[C@@H]1C 12222789 PMBVCMHNEJEQGD-AEFFLSMTSA-N 376.504 4.444 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)c1 12773794 MMIHMZPFDGVMAP-KRWDZBQOSA-N 382.504 4.181 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(C(=O)NC4CC4)cc3)ccc2c1 12788909 XXLUCIPHLMOHGN-HNNXBMFYSA-N 388.467 4.483 0 40 GIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1c(F)cccc1Cl 12887024 ASUQPBPAJKQEME-UHFFFAOYSA-N 391.855 4.178 0 40 GIAB O=C(NCc1nnc2ccccn12)c1ccccc1SCc1ccccc1F 12975385 WLAJKZADJYUTKH-UHFFFAOYSA-N 392.459 4.091 0 40 GIAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)Cn3c(C)csc3=O)n2)cc1 13001908 MLTGDGZUCXBYKY-GFCCVEGCSA-N 387.530 4.494 0 40 GIAB CC1=C(c2nc(-c3ccc(C)cc3)no2)[C@@H](c2ccc(F)cc2)NC(=S)N1 13013759 RUJJECOKICCLHU-QGZVFWFLSA-N 380.448 4.134 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712085 RYPSELGLKKNREY-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)NC4CCCCCCC4)CC3=O)c2c1 13944668 RUCVHNQIGLLDFH-IBGZPJMESA-N 395.547 4.096 0 40 GIAB COc1ccc2cc(COC(=O)/C=C/c3ccc4c(c3)OCO4)c(Cl)nc2c1 15186477 PMCTYKSNZNXXTP-XVNBXDOJSA-N 397.814 4.382 0 40 GIAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC[C@@H](C)C2)cc1 16690047 DJFLBCRAOWZTBJ-KDOFPFPSSA-N 384.549 4.443 0 40 GIAB CCN(C1CCCCC1)S(=O)(=O)c1cc(Br)c(C)cc1OC 16780186 KZKBVXWVZGZCHU-UHFFFAOYSA-N 390.343 4.109 0 40 GIAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4ccccc4)no3)n2)cc1 16954638 SRXGKUAVNTWYKZ-UHFFFAOYSA-N 392.440 4.200 0 40 GIAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccccc3)ccc21 17178281 OWANKOOFRTURDH-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB O=C1C[C@@H](N2CCC(CCCc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 18220147 PWKOHYCBKDKFKN-JOCHJYFZSA-N 394.490 4.193 0 40 GIAB COc1ccccc1CN[C@@H]1CCCN(C(=O)C2CC2)[C@H]1c1ccc(C)s1 19217367 XVWOSJARHXGSRY-WIYYLYMNSA-N 384.545 4.297 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cccc(Cn3nc(C)cc3C)c2)cc1F 19574510 BWSYDTKDMATTFV-INIZCTEOSA-N 381.451 4.187 0 40 GIAB COc1cccc([C@@H]2N=C(Nc3cccc(C)c3C)N=C3N=C(C)C=C(O)N32)c1 19914188 PFKGCOHEOFWXPB-HXUWFJFHSA-N 389.459 4.324 0 40 GIAB CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 20108140 YSEHDYQRAIMTDN-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1F 20457036 IWCPAAVBBZEDNM-NRFANRHFSA-N 385.460 4.211 0 40 GIAB COc1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)cc1 20765302 FEFZYPMDCPAARN-UHFFFAOYSA-N 392.278 4.065 0 40 GIAB CCOc1ccc([C@H](CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC 20899479 OPZCXBMJABWHLX-SFHVURJKSA-N 380.488 4.479 0 40 GIAB c1ccc(-c2nc3ccccn3c2CN2CCN(Cc3cccs3)CC2)cc1 22808948 RFGJAAOBXMSIJG-UHFFFAOYSA-N 388.540 4.381 0 40 GIAB O[C@@H](COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1 23118770 CIOAJOQLXNPPEI-OAQYLSRUSA-N 396.918 4.055 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1cnc2c(-c3ccccc3)csc2c1=O 23126351 UVFXRFNASSCTRB-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB O=C(Nc1ccc(F)c(NC(=O)[C@@H]2CC=CCC2)c1)c1ccc2c(c1)OCO2 27719896 VAGANJMSAXWCKY-CYBMUJFWSA-N 382.391 4.102 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@H]1CCC[C@@H](C(F)(F)F)C1 27848490 IRXJJVKTZPQLNO-OCCSQVGLSA-N 385.361 4.046 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1C 30756472 XGMCCORJLUGPDY-QGZVFWFLSA-N 392.455 4.232 0 40 GIAB CN(C)C(=O)COc1ccc(NC(=O)CCc2cccc(Cl)c2Cl)cc1 32924600 WGEZBQSYOBAUHT-UHFFFAOYSA-N 395.286 4.032 0 40 GIAB NC(=O)c1c(NC(=O)CCc2ccc(-c3ccccc3)o2)sc2c1CCC2 32971027 ASUIFOPPWMDVQY-UHFFFAOYSA-N 380.469 4.167 0 40 GIAB O=C(Nc1ncn(Cc2ccc(Br)cc2)n1)c1cc2ccccc2o1 33114949 FKTWFDYPIMJKCN-UHFFFAOYSA-N 397.232 4.087 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(OC)cc2OC)c1 36357670 ZITCUQQCFAIDBQ-QGZVFWFLSA-N 379.416 4.022 0 40 GIAB O=C(NCCCN1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1 36699959 CBQYYXBPHMJXEX-IBGZPJMESA-N 393.314 4.187 0 40 GIAB Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)sc1C 40073689 FVUGCLFXRVQECH-AWEZNQCLSA-N 398.315 4.310 0 40 GIAB O=C(N[C@H]1CCC[C@H](OCC(F)(F)F)C1)c1cccnc1Oc1ccccc1 40080999 IOVISOHMWHRCTP-HOCLYGCPSA-N 394.393 4.494 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 40088885 UKSHUWCVCUJTDR-WBMJQRKESA-N 378.457 4.052 0 40 GIAB CC[C@H](NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1)c1ccc(C)cc1 40130520 ZSLNUKPLTQNSSS-SFHVURJKSA-N 397.500 4.415 0 40 GIAB C[C@H]1CCC[C@@H](n2ccc3c(nnc4c(-c5ccc(F)cc5)cnn43)c2=O)[C@@H]1C 40391443 WDHZZZLINLGPEN-PMUMKWKESA-N 391.450 4.243 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 44947699 VNWKJUXXMSYQSC-QFIPXVFZSA-N 381.497 4.462 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(OCc2ccncc2)c1 48208413 LAUQCDIJZZMFGV-LAUBAEHRSA-N 383.492 4.377 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCC[C@H](N2CCCC2)C1 48324822 FXXVJLDOPOYOPG-NRFANRHFSA-N 393.531 4.400 0 40 GIAB COc1ccc(NC(=O)N2CCC(COCc3ccccc3)CC2)cc1OC 49028864 AWPSLPPSJGHSDN-UHFFFAOYSA-N 384.476 4.165 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc4nc(C)c(C)nc4c3)sc2c1 55428481 ABBDEUBXPBMZPX-UHFFFAOYSA-N 391.456 4.067 0 40 GIAB O=c1oc(-c2cccs2)nn1Cc1ccc(OCc2ccc(F)cc2)cc1 58377841 CQNKXAXVVBRGFA-UHFFFAOYSA-N 382.416 4.331 0 40 GIAB Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 59294623 FXFLHXIIGOZQGM-FMIVXFBMSA-N 378.453 4.487 0 40 GIAB Nc1nc(CN2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)nc2ccccc12 66851177 YCXXQBZFTLUWSD-QGZVFWFLSA-N 389.286 4.092 0 40 GIAB CCN(C(=O)CN1C(=O)C(c2ccccc2)=NC12CCCCC2)c1ccccc1 71327957 WEMZRLKWTBPSLX-UHFFFAOYSA-N 389.499 4.031 0 40 GIAB N[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(C(F)(F)F)cc1 72227824 VEVFCEWGFLLVMR-ZIAGYGMSSA-N 375.177 4.427 0 40 GIAB O=C(c1cnccn1)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349200 KRIUIBLAFXDDMW-MRXNPFEDSA-N 378.863 4.212 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cccc(Cc3ccccc3OC)n2)C1 72350298 UCRKDDPHKIJEPC-FQEVSTJZSA-N 390.531 4.277 0 40 GIAB COc1ccc2c(CC(=O)N3CC[C@H](OCCCc4ccccc4)C3)coc2c1 79024681 DLWGIEDGAWTZLB-NRFANRHFSA-N 393.483 4.234 0 40 GIAB COc1ccc([C@H](C)C(=O)NCCCc2cc3c(OC)cc(OC)cc3[nH]2)cc1 79057544 UWCBYRMNDSSSHW-HNNXBMFYSA-N 396.487 4.046 0 40 GIAB Cc1nc(CSc2nnnn2Cc2ccco2)oc1-c1ccc(Cl)cc1 79058352 UBLFTGXIIVGUBM-UHFFFAOYSA-N 387.852 4.224 0 40 GIAB COc1ccc(-c2nc(COC(=O)[C@@H](C)CSCc3ccccc3)no2)cc1 95430945 KVGUCMKYCVCLLZ-HNNXBMFYSA-N 398.484 4.358 0 40 GIAB O=C1C[C@H](c2cccc(Cl)c2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 100133340 CSWWIDWEBMRUSS-CQSZACIVSA-N 389.842 4.280 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1C 101411424 LGOXZMRVGXRHRS-ZHRRBRCNSA-N 398.576 4.310 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccccc1Cl 102622182 WPPFWYLCSNIEAY-HZPDHXFCSA-N 383.831 4.239 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C)c(C)c2)S(C)(=O)=O)c1 113967392 CCXLKPQMVISPIF-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1cncc(-c2ccsc2)c1 206946322 HRUXMGZHMGOIRP-UHFFFAOYSA-N 387.302 4.432 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 222903615 RAULDAJBKQDDRY-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 223075776 WAWYOFURTKCNFV-RTWAWAEBSA-N 398.576 4.397 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 224073928 NKVATGUMVSIJKK-JOCHJYFZSA-N 398.522 4.134 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCN1CCCc2ccccc21 224992080 QQCHAVPHOIZFMY-UHFFFAOYSA-N 386.923 4.457 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225201445 SBRCWMFUZALGNO-GOSISDBHSA-N 380.532 4.080 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1 225492627 GWBVTDMAJBZOMO-FQEVSTJZSA-N 394.559 4.432 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 225640004 HDHQGDFXAGETCC-UHFFFAOYSA-N 377.531 4.487 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3ccc(Cl)c(C)c3)s2)cc1 225798695 JNPBELAQPKHAPB-UHFFFAOYSA-N 389.864 4.193 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(N(C)S(C)(=O)=O)c2)cc1 225974512 YPTBWFYTFUHVPN-UHFFFAOYSA-N 394.924 4.331 0 40 GIAB NC(=O)c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 226340243 MSQUYFIRTQMSCB-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)nc3c(C)cccc23)cc1 227149142 MXNWDKNMOMIJQL-UHFFFAOYSA-N 378.428 4.046 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3cncs3)CC1)[C@H]1CCCO[C@H]21 257326204 WWGKNZYAXKSDBL-PKOBYXMFSA-N 386.517 4.047 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccccc3)[C@](O)(C(F)(F)F)[C@H]2C1 409106182 MJRZCUDYEGXCHF-ZRGWGRIASA-N 382.426 4.141 0 40 GIAB COc1ccc(-c2csc3nc([C@H]4CCO[C@@H](C)C4)nc(O)c23)cc1OC 539772865 OCUZMDJMYBBRJA-AAEUAGOBSA-N 386.473 4.364 0 40 GIAB CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(Cc1ccc(Cl)cn1)CC2 567148219 IXPHVAOZYJYPMZ-IBGZPJMESA-N 389.952 4.200 0 40 GIAB CN1C(=O)C[C@H](c2nc(-c3ccsn3)no2)[C@@H]1c1ccc(Cl)c(Cl)c1 651361497 ZBXFLUAGWHGIQA-XPTSAGLGSA-N 395.271 4.187 0 40 GIAB Cc1ccc([C@H](N[C@@H]2COC3(CCC3)C2)c2cccc(S(C)(=O)=O)c2)c(C)c1 657923436 XQJJASWMVWXJLT-SIKLNZKXSA-N 399.556 4.098 0 40 GIAB COc1ccc2o/c(=N\c3ccc(C(=O)c4ccccc4)cc3)c(C(N)=O)cc2c1 651869 GPFOIHRUEGOTDL-LCUIJRPUSA-N 398.418 4.004 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCCCCC3)n12 903024 ACXIPBBAIJUDOG-UHFFFAOYSA-N 382.533 4.302 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)Nc4cccc(O)c4)n3c2cc1C 1223265 DSIDEUJZCPNTCF-UHFFFAOYSA-N 392.484 4.244 0 40 GIAB Cc1sc(NC(=O)C2CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1366406 XGKLOCZGIHODNO-UHFFFAOYSA-N 381.501 4.156 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cn(Cc2ccccn2)c(=O)c2ccccc12 1395593 KIACNXQANRPTSB-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB O=C1C[C@@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc2ccccc12 1457682 FULQXYBOULYRBB-XMMPIXPASA-N 398.506 4.426 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1 2440662 AGESOMGKNIBPRB-NRFANRHFSA-N 390.439 4.385 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccc(Cl)c3)sc2c1 3220899 TVFWACZKRLEOMK-VMPITWQZSA-N 392.889 4.005 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)s1 3316201 RYEHBUMPCOYLDA-STQMWFEESA-N 390.578 4.495 0 40 GIAB O=C(COc1cccc2cccnc12)Nc1ccc(Br)cc1F 3362198 SOLXDNFPMOQDBY-UHFFFAOYSA-N 375.197 4.154 0 40 GIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(O)cc1)N(c1ccccn1)C3=O 3655763 YFLOEJHWGCHIDM-OAQYLSRUSA-N 398.418 4.260 0 40 GIAB CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC(C)C 4087519 XBFIMIPKNMZGCU-UHFFFAOYSA-N 390.597 4.411 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2cn3c(n2)SCC3)c1 4249034 PFZBCBAXSRWILW-UHFFFAOYSA-N 385.876 4.327 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)c(C)c1 5099639 YRUJEAWYBSCODQ-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(C)cc2)c1OC 5256449 DRINGYOMIZLEGG-NRFANRHFSA-N 391.471 4.451 0 40 GIAB O=C(COc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 5264966 KIQGAQVICSAHTA-UHFFFAOYSA-N 393.443 4.443 0 40 GIAB CCOc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)ccc1OC 6164317 HIAWADMMSZSTER-UHFFFAOYSA-N 385.460 4.321 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2CC)cc1 6168822 RSTRAHIAEBHJJO-UHFFFAOYSA-N 381.501 4.414 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3)o2)c1 6628167 USUIJIHLSMLZKL-UHFFFAOYSA-N 394.500 4.376 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(C#N)cc2)C(=O)O)o1 7603759 KMWULGOYOQNCEB-ZDLGFXPLSA-N 393.424 4.047 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1 7881994 NYKCKROAMVAHEF-ZDUSSCGKSA-N 391.254 4.188 0 40 GIAB COc1ccc(C2=N/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1OC 7973567 NRWXGQMSQMOLOV-ZROIWOOFSA-N 377.318 4.067 0 40 GIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NCCc4ccco4)sc32)cc1 8156780 ZPODICGTINYQAU-UHFFFAOYSA-N 379.485 4.328 0 40 GIAB Cc1ccc2cc(Cn3cc(Br)ccc3=O)c(Cl)nc2c1C 8232827 USKIDZCPAXYXFL-UHFFFAOYSA-N 377.669 4.478 0 40 GIAB O=C([C@@H](Sc1nnc(-c2ccc(F)cc2)o1)c1ccccc1)N1CCCC1 8704053 RPRBDEHAICGULC-KRWDZBQOSA-N 383.448 4.332 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc(N2CCCCC2)c2ccncc12 8780122 OJQLRXNKAZBZOK-UHFFFAOYSA-N 379.435 4.382 0 40 GIAB O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(-n2cnnc2)cc1Cl 12361846 SGBWQPNXRJOJRV-UHFFFAOYSA-N 387.270 4.383 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1 12551921 QCEFUNWBFNEARH-KRWDZBQOSA-N 377.488 4.426 0 40 GIAB Cc1ccc(-c2csc3nc(CN4CCn5cccc5[C@H]4C)[nH]c(=O)c23)s1 12905784 PJEFZNRWWWDHCQ-CYBMUJFWSA-N 396.541 4.400 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1ccc(Cl)cc1 12952972 VQPIAIWRBSGLBT-DZGCQCFKSA-N 376.909 4.131 0 40 GIAB Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccncc2)cc1 13689719 FHEVUMMRZLEWER-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714112 JEBGZRYLBLDDCN-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1c(C)n(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12 14608341 SQMVFZYGHPCKDW-UHFFFAOYSA-N 381.907 4.374 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1 15006075 XUDSWOMZRRZUKP-UHFFFAOYSA-N 388.419 4.495 0 40 GIAB Cc1cc(OCC(=O)NC[C@H](c2ccco2)N2CCCCC2)cc(C)c1Cl 15860037 OLSPWTZLODLXOH-GOSISDBHSA-N 390.911 4.272 0 40 GIAB CC(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(Cl)c3)c2)c1 15883229 VKQOFYKQIQODSB-UHFFFAOYSA-N 380.831 4.005 0 40 GIAB COC(=O)c1c(CSc2ccc3c(c2)OCCO3)nc2ccccc2c1C 17670175 JEEKCQNGFXEJNT-UHFFFAOYSA-N 381.453 4.393 0 40 GIAB C[C@@H](Sc1ccc(F)c(F)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C 18594321 MDEOBHDWNSWHMM-LLVKDONJSA-N 376.428 4.209 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@@H]2CCCN(Cc3ccc(F)cc3)C2)no1 19334029 KSLAQNICOORWBZ-QGZVFWFLSA-N 385.483 4.256 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)C[C@@H](C)O4)cc2)n1 19659644 XXUGMKSSKRLLHA-QGZVFWFLSA-N 375.472 4.085 0 40 GIAB COC(=O)c1cc2cc(NC(=O)/C=C/c3c(OC)cccc3OC)ccc2s1 20030287 SYSYAMAFMYRDAA-CSKARUKUSA-N 397.452 4.357 0 40 GIAB Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCCC2)cc1C 20381435 ICEUINHCUQIMGT-UHFFFAOYSA-N 384.476 4.424 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccc1-n1ccnc1C 20495317 GIMSYVFGHGGCHK-OAQYLSRUSA-N 377.488 4.271 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(F)c(F)c1 20737306 DWQYGBNRCIXYOX-INIZCTEOSA-N 398.369 4.008 0 40 GIAB CC(=O)N1CCc2cc(C(=O)N(C)Cc3cccc(Cl)c3Cl)ccc21 23490269 IQHCGCOGUQBYDI-UHFFFAOYSA-N 377.271 4.175 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc3ccccc23)CC1 24841721 MWUVUPFZLGITTJ-UHFFFAOYSA-N 378.859 4.091 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)OCc1coc(-c2ccccc2)n1 25133680 WLZQENBSLDYCGA-UHFFFAOYSA-N 393.374 4.207 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)no2)cc1C 27582605 PWMPLMIWTZHVJW-UHFFFAOYSA-N 395.484 4.250 0 40 GIAB Cc1cc2oc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)cc(=O)c2cc1C 27989541 YQFHYJXQXRPOPF-INIZCTEOSA-N 397.496 4.293 0 40 GIAB c1ccc(COc2cccc(CNCc3ccccc3Cn3cccn3)c2)nc1 30629061 VKOMGYXPCFJYPW-UHFFFAOYSA-N 384.483 4.195 0 40 GIAB CCN(CC)C(=O)COc1ccc(NC(=O)Cc2ccccc2C)cc1Cl 31955442 YQUIEVDPHXTBFQ-UHFFFAOYSA-N 388.895 4.077 0 40 GIAB Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)c1cc(F)ccc1F 32610449 ZDJIRRXWYQWOBK-UHFFFAOYSA-N 375.350 4.206 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)c(C)c1 33088978 JSDVUPUXWNVGFD-UHFFFAOYSA-N 397.272 4.189 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2F)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272012 FHLBIFMPHPNVRG-UHFFFAOYSA-N 396.443 4.192 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)COC(=O)CSc1ccc2ccccc2c1 39588832 RBQPFZJNCVYYIU-UHFFFAOYSA-N 397.471 4.273 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)COc3cc(C)c(Cl)c(C)c3)o2)s1 41097831 KGKFCJMUNOOODK-UHFFFAOYSA-N 392.868 4.098 0 40 GIAB O=C(OCc1ccccn1)c1cn(-c2cccc(Cl)c2)c(=O)c2ccccc12 44168193 UHRPBQADALFBSW-UHFFFAOYSA-N 390.826 4.396 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)C1 54363493 OFGZNMHISNWKLD-MRVPVSSYSA-N 387.126 4.177 0 40 GIAB Cc1ccccc1-c1cc2c(N3CCN(C4CCCCC4)CC3)nccn2n1 67285441 QCNABIHKTSBAPP-UHFFFAOYSA-N 375.520 4.159 0 40 GIAB CCC[C@@](C)(CCCNC(=O)c1cnc(OC(C)C)c(Cl)c1)C1OCCO1 72306508 DCYIGOQETREKIH-FQEVSTJZSA-N 398.931 4.212 0 40 GIAB CC(C)n1nc(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O 72401421 BWUDAGVAQIUPBD-UHFFFAOYSA-N 390.270 4.465 0 40 GIAB O=C(Nc1ccc(F)cc1)c1nnn(-c2ccccc2Cl)c1-c1ccccn1 77199891 TUOQPFUNNGNQQN-UHFFFAOYSA-N 393.809 4.374 0 40 GIAB CC(=O)c1cccc(OCC(=O)O[C@H](C)c2nc3cc(Cl)ccc3n2C)c1 79017964 FKNSTUXZKFWQRN-CYBMUJFWSA-N 386.835 4.113 0 40 GIAB CC(C)n1cc(CCC(=O)NCCc2nc3ccccc3n2C)c2ccccc21 79495633 QELNFAVECBAOCH-UHFFFAOYSA-N 388.515 4.400 0 40 GIAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@H]1c1cccnc1 84558699 UZFVJZCUWWNMRF-HNNXBMFYSA-N 397.276 4.212 0 40 GIAB COc1ccc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1OC 90608366 LCPHLQSIFPOEEM-UHFFFAOYSA-N 389.517 4.011 0 40 GIAB O=C(O)CCOc1cccc(/C=C/C(=O)c2ccc(F)cc2Br)c1 95966849 DHOCQAUTIYWXSE-QPJJXVBHSA-N 393.208 4.338 0 40 GIAB CC(C)n1c(CNC(=O)CC2(n3cccc3)CCSCC2)nc2ccccc21 96231365 FQEDYMMCGYRBLS-UHFFFAOYSA-N 396.560 4.348 0 40 GIAB CCOc1ccc(CNCC2(N[C@H](C)c3ccccc3)CCOCC2)cc1OC 97002583 FIMOFHKWOPUHSO-LJQANCHMSA-N 398.547 4.084 0 40 GIAB C[C@@H](CCCN1C(=O)c2ccccc2C1=O)N[C@H]1CCOc2c(Cl)cccc21 97016640 TUSYKBNVQFVSGR-LIRRHRJNSA-N 398.890 4.218 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2F)C3)cc1 100424979 XMHFJSZNDGBRAG-RTBURBONSA-N 382.479 4.150 0 40 GIAB Cc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2CC(=O)O)c(C)c1 142399234 QMUCSJZTVZUAEV-UHFFFAOYSA-N 382.441 4.496 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1 216473234 SEUNZQLPCOLZTM-LSDHHAIUSA-N 389.517 4.461 0 40 GIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 222913607 VSVXHJGIDWGSOT-UXHICEINSA-N 380.517 4.153 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1Cl 223827791 GHXNKDBDALYVAI-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 224067101 RSBHJASHTCCMBC-HSZRJFAPSA-N 394.559 4.304 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224129636 XULVKPHUMKXHIO-NRFANRHFSA-N 394.559 4.426 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224132992 SFJGCOXRPXRWDE-NRFANRHFSA-N 398.572 4.172 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccccc1C(C)(C)C 224167420 ZDSJJKDIIORXDK-IBGZPJMESA-N 397.515 4.481 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224770493 ZGEJMTDICJFEMS-FQEVSTJZSA-N 394.559 4.434 0 40 GIAB CCCOc1ccccc1CCCNC(=O)COc1ccc2c(c1)CCCC2 224991059 OZZAJVNADRZJLY-UHFFFAOYSA-N 381.516 4.482 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CC 225340971 HGBAVUCDRYGIAE-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC[C@H](c2ccc3c(c2)OCO3)C1 225680030 CAYCZWNJVAUVDV-ZDUSSCGKSA-N 378.350 4.456 0 40 GIAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 225980429 JSPAWFCTJAJVDL-UHFFFAOYSA-N 394.496 4.001 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Cl)c2)cc1 226352920 UQLAMCIXWRDIMK-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB O=C1N(CC2CCC2)CC[C@]12CN(CC1CCCCC1)C[C@H]2c1nccs1 306126723 FDGVIMMZGCUODC-SIKLNZKXSA-N 387.593 4.141 0 40 GIAB CC(C)N(CC1CC1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 514452005 YFCIFHHBCJARHI-UHFFFAOYSA-N 384.480 4.396 0 40 GIAB CC(C)(C(=O)NC[C@@H]1NCCc2ccccc21)c1csc(-c2cccs2)n1 519696900 IAHQLWBGBUHYGR-INIZCTEOSA-N 397.569 4.152 0 40 GIAB Cn1cc(C(=O)Nc2ccc3nc(C4CCCCC4)[nH]c3c2)c([C@H]2CCOC2)n1 548013661 ZDPMFLSXKPVGAI-HNNXBMFYSA-N 393.491 4.100 0 40 GIAB O=C(c1cccnc1)N1CCCCCOc2ccccc2Oc2ncccc2C1 643566606 UHIWQHDCYFHMOT-UHFFFAOYSA-N 389.455 4.474 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CN(C)Cc2oc3c(C)cccc3c2C)cc1 649820031 OWVDBPPTWMOIHZ-UHFFFAOYSA-N 379.460 4.079 0 40 GIAB O=C(c1cccc(Cl)c1)N1Cc2cn(CC3CC3)nc2[C@H](COCC2CC2)C1 2055754582 FHGTXBSMQRGHCV-IBGZPJMESA-N 399.922 4.113 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(C)c(C)s1)OCO3 930024 NIQDWRKNBVTASY-UHFFFAOYSA-N 387.486 4.076 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)c(Cl)c1 3316800 NBMPRQZEJIFLKK-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB CC(C)CNC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 3535550 XXPDMQVMGINXDD-UHFFFAOYSA-N 399.560 4.151 0 40 GIAB CCCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=S 3667615 ATSCZVOGNHRNMC-UYRXBGFRSA-N 375.497 4.157 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)c3cc4ccccc4c(=O)o3)s2)c1 4540191 DFYVQPPUNDPKCS-UHFFFAOYSA-N 376.437 4.401 0 40 GIAB CCOc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1 4848830 PUCWXOXMTWURIQ-UHFFFAOYSA-N 383.498 4.422 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCn2cccc2[C@@H]1c1ccccc1F 4853814 MIRBHFANSQQFDD-IBGZPJMESA-N 390.867 4.075 0 40 GIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)c2ccco2)cc1OC 5055054 GHSNRIDSNNBBFP-HNNXBMFYSA-N 382.441 4.350 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 5182769 OBNIBOKYQKRMPN-XJUOHMSHSA-N 383.463 4.343 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)cc1 5255555 MIWDVLUTBVQYBP-UHFFFAOYSA-N 391.475 4.085 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 5333326 KEGLBGYDJRHMKZ-UHFFFAOYSA-N 383.448 4.403 0 40 GIAB Cc1cccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 6056770 ULGHAPYIPSUECO-GFCCVEGCSA-N 382.243 4.251 0 40 GIAB CCCOc1cccc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 6324712 ZCXHOKRJJSXMBX-UHFFFAOYSA-N 397.500 4.174 0 40 GIAB CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 6364103 VGPAPYKZCGYMGS-UHFFFAOYSA-N 394.544 4.129 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1C1CC1 6582042 ZSVRTWTWLNZLLO-UHFFFAOYSA-N 390.818 4.096 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc21 6831604 JBZFAQOORNEDHQ-UHFFFAOYSA-N 384.443 4.121 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1ccccc1Cl 7207459 LEPZRTCJJXCGQK-GFCCVEGCSA-N 388.880 4.049 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 7307137 YNEPRWGNPDJYLC-JOCHJYFZSA-N 394.496 4.021 0 40 GIAB O=C(NC[C@H]1COc2ccccc2O1)[C@H](Sc1ccccc1)c1ccccc1 7986856 FCSMZPIAQLVNDG-PGRDOPGGSA-N 391.492 4.476 0 40 GIAB CCOc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1OC(F)F 8179642 SPQRHNZTTFIKFK-UVTDQMKNSA-N 377.318 4.170 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1Cl 8257691 CGBJFNYXWNLHLW-SNVBAGLBSA-N 392.912 4.272 0 40 GIAB COc1ccc(OCC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1 8326765 RLAKOGCUHQBFLD-QFIPXVFZSA-N 379.481 4.310 0 40 GIAB COc1ccc(N(Cc2cccs2)S(=O)(=O)c2cc(F)ccc2F)cc1 8516207 ITWISJZCUPUFPH-UHFFFAOYSA-N 395.452 4.430 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccccc3N3CCOCC3)cc12 9647227 WHRJJWWZSVHOOR-UHFFFAOYSA-N 398.532 4.151 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)c1 9884607 FYOPFVYFIXCUFV-FQEVSTJZSA-N 399.878 4.138 0 40 GIAB Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc(-c3ccccc3)ccc12 10383756 BAYSPFVCSDUHNF-UHFFFAOYSA-N 389.436 4.496 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCC(C(=O)c2ccccc2)CC1 10819640 AGMAVINOENJZPI-UHFFFAOYSA-N 387.911 4.236 0 40 GIAB COc1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1F 10822526 PLNWTOLYNOOZTJ-UHFFFAOYSA-N 397.446 4.073 0 40 GIAB O=C(COC(=O)c1cc2ccccc2[nH]1)Nc1ncc(C(F)(F)F)cc1Cl 11228448 SHENFDGCHVXQMD-UHFFFAOYSA-N 397.740 4.031 0 40 GIAB CN(C(=O)C1CCC1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12326036 TWGXBKSEKGPKKG-UHFFFAOYSA-N 395.528 4.262 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCCC3)cc2)cc1OC 12550240 DEUXVSKINWKIEX-INIZCTEOSA-N 383.492 4.133 0 40 GIAB CN(C)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1 12595941 DTEKDOFHQJPPCV-UHFFFAOYSA-N 378.451 4.209 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4C(=O)NC4CC4)cc3c2C1 12763571 PYLWYMATUZHQFU-AWEZNQCLSA-N 387.483 4.437 0 40 GIAB Cc1ccc(OCc2nc(C(=O)NCCc3c[nH]c4ccccc34)cs2)cc1 12939150 WTQAEHWRELQSNT-UHFFFAOYSA-N 391.496 4.484 0 40 GIAB C[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 12973490 XRASZODVJCDFGV-AWEZNQCLSA-N 398.459 4.114 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 13132225 ZWZHVOSAQGISRG-HOTGVXAUSA-N 384.281 4.078 0 40 GIAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccncc1 13714467 SLOPWPXYKQGQLH-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14002888 CGINOKSWZGCZDC-SFHVURJKSA-N 380.488 4.417 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)c1 14233662 LVKZOAHFVXWMFV-UHFFFAOYSA-N 387.480 4.105 0 40 GIAB CCCCn1nnnc1CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 14250284 KZRPDLXXCXHFMA-NSHDSACASA-N 390.538 4.002 0 40 GIAB Nc1nc2c(s1)[C@@H](c1ccccc1OCc1ccc(Cl)cc1)CC(=O)N2 15081511 IWOFKBSRIORBDK-CQSZACIVSA-N 385.876 4.432 0 40 GIAB Cn1c(=O)c2ccccc2n2c(SCc3ccc(Cl)cc3Cl)nnc12 16320686 YADBRXXDCUTMAM-UHFFFAOYSA-N 391.283 4.180 0 40 GIAB O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(F)cc1 16849239 XIDVVOYEZSJSSW-UHFFFAOYSA-N 390.484 4.308 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 17325739 PWQABPTZUXLQGV-ROUUACIJSA-N 375.472 4.097 0 40 GIAB COc1cccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 18237494 BOMIEYYEWICNGN-QGZVFWFLSA-N 390.270 4.255 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)c2sc(C)nc2C)n1 19239837 JAJQGJDWKZBRNW-GOSISDBHSA-N 393.516 4.206 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2)C1 19529148 OKJHWJJHTKEJOH-AREMUKBSSA-N 399.538 4.320 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCC4)CC3)cc2N1 19574992 SMWSDXFWOZYLFT-MLGOLLRUSA-N 384.446 4.087 0 40 GIAB O=C(CSc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccc(F)c(F)c1 21682009 IRDNPARVRZFTJT-UHFFFAOYSA-N 385.395 4.395 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccccc1OC(F)F 22382974 YWXRXHUVRQZOFX-UHFFFAOYSA-N 389.320 4.297 0 40 GIAB Cc1cc(C)c([C@@H](C)NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1C 22606236 KUAVOMVNNGLXKR-OAHLLOKOSA-N 395.528 4.051 0 40 GIAB COc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1 25049538 UZSBMVJHUDERIT-HNNXBMFYSA-N 382.489 4.012 0 40 GIAB Cc1ccc(Cc2nn3c(SCc4ccccc4Cl)nnc3nc2O)cc1 27300513 FCBGHCBNRKXLGV-UHFFFAOYSA-N 397.891 4.070 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1 27925124 PEUKQUCCGHEXDD-UHFFFAOYSA-N 375.881 4.252 0 40 GIAB C[C@H](C(=O)Nc1ccccc1Cc1ccccc1)n1cc(Br)cn1 28224132 ZJVVOZIJILYWSF-CQSZACIVSA-N 384.277 4.436 0 40 GIAB Cn1c(SCc2ccc(F)cc2)nnc(Nc2ccccc2Cl)c1=O 28538394 VZVOLXYMSNGZRG-UHFFFAOYSA-N 376.844 4.004 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cnccc4o3)cc2)c1 32101490 WYZVGYLCFUAADG-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)no2)cc1 32611993 YSKJITSAJXXJGS-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB O=C(Nc1cccs1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 36707990 UMLYZVNCTOVZAA-UHFFFAOYSA-N 384.530 4.221 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)Nc3ccc4c(c3)OCO4)n2)c1 38671407 PCRWISBBYFIYNA-UHFFFAOYSA-N 399.428 4.200 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)c1cccc(CS(C)(=O)=O)c1 40114534 XNYWOGSVILDCDB-UHFFFAOYSA-N 394.496 4.251 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Oc2ccccc2)nc1 40141055 GQGSMCDREUCZKC-UHFFFAOYSA-N 390.439 4.307 0 40 GIAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)cc1 40287311 XWEJZVMHJDVTBC-CQSZACIVSA-N 383.354 4.061 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)Nc2ccccc2OC(F)(F)F)c1 43878957 ANPQJMIDOWWWAB-NSHDSACASA-N 381.354 4.426 0 40 GIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44908822 VNNYBRXSIKTEHM-IBGZPJMESA-N 386.923 4.056 0 40 GIAB CCOc1cccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)c1 44919692 HYQMIBFHXGEKOX-LJQANCHMSA-N 386.923 4.267 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)c1cc(Br)ccc1Cl 46989223 JQYYERWDVIUENK-ZDUSSCGKSA-N 387.749 4.487 0 40 GIAB CN(Cc1cc(Br)cs1)C(=O)c1ccccc1OC(F)F 48069357 SDTSOPMQJAKHBO-UHFFFAOYSA-N 376.222 4.384 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSCc2nc(-c3cccs3)no2)c1C 58218786 GOKOQVBFHJUXBP-UHFFFAOYSA-N 375.475 4.062 0 40 GIAB Cc1ccccc1Cc1cnc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)s1 58378109 RAPGIPGNNDEGHX-AUUYWEPGSA-N 380.469 4.209 0 40 GIAB Cc1ccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1-n1cnnn1 58894657 MPHUMGJJFATTEW-LLVKDONJSA-N 391.262 4.160 0 40 GIAB O=c1c2sccc2n(CCc2ccccc2)c(=O)n1-c1ccc(Cl)cc1 67258302 JNEZKEISAOTBHN-UHFFFAOYSA-N 382.872 4.110 0 40 GIAB CN(CC(=O)Nc1cccc(OC(F)F)c1)c1nc2c(F)cccc2s1 70973723 UWXHMNFQFILCQZ-UHFFFAOYSA-N 381.379 4.112 0 40 GIAB COc1cc(-n2cccc2)c(C)cc1NC(=O)CCc1ccc(OC)c(OC)c1 71284301 DLKZUWDQEKPMSP-UHFFFAOYSA-N 394.471 4.383 0 40 GIAB CCOc1ccc(CC(=O)OCC(=O)Nc2cccc(C(C)C)c2)cc1OCC 72330955 SCCHEIHGBDTQQQ-UHFFFAOYSA-N 399.487 4.332 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(Cc4ccncc4C)C3)cc2n1 72397146 WKOGRIRKJPVJOI-INIZCTEOSA-N 389.425 4.140 0 40 GIAB O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2 77101149 JWMWRAQWHQBUKI-UHFFFAOYSA-N 393.453 4.248 0 40 GIAB O[C@H](c1ccccc1)C1CCN(C[C@H](O)c2ccccc2C(F)(F)F)CC1 84522226 FICNGSBHBDMXFG-VQTJNVASSA-N 379.422 4.184 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@H](C)[C@@H](O)c3c(F)cccc3Cl)cs2)o1 89656175 JNZJXCBVBSKCGW-QLJPJBMISA-N 394.855 4.356 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2csc(-c3ccccc3)c2)ccc1F 95466052 RSYWKIZCKDBMPK-UHFFFAOYSA-N 377.418 4.053 0 40 GIAB COC(=O)/C(=C/c1ccc(SC)cc1)c1nc(N)c2c(C)c(C)sc2n1 96932192 KVYAWWTWOAGEMD-NTEUORMPSA-N 385.514 4.326 0 40 GIAB C[C@@H](CCc1ccco1)Nc1cccc(N(CC(N)=O)Cc2ccccc2)c1 97045988 QAJYRUAPFPAWIV-SFHVURJKSA-N 377.488 4.205 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 102220696 KDYFTORGOBRCSV-PWZKMPOXSA-N 389.451 4.324 0 40 GIAB COc1ccc(CCC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1OC 219281919 SCJJVGPTVRXXIU-SFHVURJKSA-N 383.488 4.363 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccccc2OC)cc1Cl 219563421 FVVRPWRFHDEYJD-MRXNPFEDSA-N 391.851 4.321 0 40 GIAB CCc1ccc(OCC(=O)N[C@@H](C)c2ccccc2OC)c(Br)c1 222645136 NKHACKFSNVLMDL-ZDUSSCGKSA-N 392.293 4.276 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(-n2ccnc2)cc1 223342506 NLICXUHNQHONLA-QHCPKHFHSA-N 389.499 4.225 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223918423 IWZVOTFITKKJOF-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2C)c1 223941905 FGAPZQWLSLHJFF-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224664812 HRBZSRGRVASLIA-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225052571 XFTOHKNGULJWTG-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CC(C)OCCCNC(=O)Cc1ccc(-c2csc(-c3ccncc3)n2)cc1 225340215 JERZRSMSBVYRSO-UHFFFAOYSA-N 395.528 4.346 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1nnc(-c2ccccc2)s1 225346457 BOKYKBNCLLPTPF-CQSZACIVSA-N 379.485 4.490 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccnc(-c3cccs3)c2)cc1OC 225651448 STCBXUFBYUADPA-SOFGYWHQSA-N 380.469 4.157 0 40 GIAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225698920 ZQQKSBLKFARXBS-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1 244933153 CDUNGVIUGHIDJZ-QGZVFWFLSA-N 381.375 4.026 0 40 GIAB COc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4ccc(C)cc4)cnc2CO3)cc1 306144156 YXWUIISTLWHBKK-XMMPIXPASA-N 389.499 4.042 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CC(N2CCc3sccc3C2)C1 390827697 JFNOMUIULMXSMV-UHFFFAOYSA-N 395.355 4.257 0 40 GIAB COc1cc(C(=O)NCCSCc2ccccc2Cl)cc(OC)c1OC 408563717 OIWMHVAJJWMYTJ-UHFFFAOYSA-N 395.908 4.029 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1C 408990631 OHEJNQOQWQAJKU-LJQANCHMSA-N 399.878 4.426 0 40 GIAB CSc1cccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1 409182654 MSVNQTABVLMGHD-UHFFFAOYSA-N 395.436 4.277 0 40 GIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409216619 KAMGMCBWKQDUPT-AWNIVKPZSA-N 388.272 4.229 0 40 GIAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3ccccc3)c3ccccc3)C2)nn1 585234777 DDLCTXYRKCKNRX-OAQYLSRUSA-N 386.499 4.235 0 40 GIAB CC(=O)NCc1ccc([C@@H]2CCCN2C(=O)c2ccccc2-c2ccccc2)nc1 585261863 YXPKSVYSHLADMW-DEOSSOPVSA-N 399.494 4.362 0 40 GIAB O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1coc(C2CCC2)n1 642936346 DWMIRIVORLSBBL-UHFFFAOYSA-N 376.338 4.399 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21 651081707 PMGDCZMQQDRAJN-VABKMULXSA-N 389.499 4.415 0 40 GIAB CC[C@H](C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1)c1ccccc1 1278174 HLYRUGFYUXWALL-INIZCTEOSA-N 397.500 4.278 0 40 GIAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)CCN2CCCCC2)c2ccccc2)cc1 1558463 OIXVUQFXNMNDDH-HSZRJFAPSA-N 399.556 4.345 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1 3226723 XQYFYLBYFWWHKF-UHFFFAOYSA-N 391.423 4.070 0 40 GIAB CCC(CC)NC(=O)c1ccc(C)c(S(=O)(=O)N(CC)c2ccccc2)c1 3505949 CDIJLKRDLHRFBE-UHFFFAOYSA-N 388.533 4.129 0 40 GIAB Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3cccc(Cl)c3)c2=O)c1 4484248 SARVDEHZONXWIE-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB COc1ccc(-n2nnnc2[C@@]2(Nc3ccc(C)cc3)CCCC[C@H]2C)cc1 4543430 PMGGZIBBZPYPJA-VGOFRKELSA-N 377.492 4.497 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1 4816934 RLYNTFKJWKOQFL-WOJBJXKFSA-N 390.487 4.463 0 40 GIAB Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1 4857533 AZOKKYSJHVPTNA-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 5100944 MANDNYIIYXDBCE-JIPXPUAJSA-N 390.464 4.230 0 40 GIAB C[C@@H]1CCN(C(=O)COc2ccc(-c3nnco3)cc2)c2ccccc2S1 5208412 KHFIVEXFVJTXFO-CQSZACIVSA-N 381.457 4.033 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12 5243794 WGQUKGXSXOMCME-UHFFFAOYSA-N 391.379 4.127 0 40 GIAB CCOc1ccc2[nH]c3nc(SCC(=O)c4ccccc4F)nnc3c2c1 5444679 HCJKKRWOWCAVMA-UHFFFAOYSA-N 382.420 4.019 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 5572589 XJGPKSSXMKIQCA-FLFQWRMESA-N 375.359 4.157 0 40 GIAB CCn1c(SCc2nc(-c3ccccc3C)no2)nc2ccccc2c1=O 6092771 JDAVKFPRGDDVQA-UHFFFAOYSA-N 378.457 4.067 0 40 GIAB COc1ccc(CCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 6278056 SSSJJIIGZAWKPN-UHFFFAOYSA-N 390.487 4.251 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)NC2CCCCC2)n1 6464008 JFXMYDKFOCKAHT-LLVKDONJSA-N 394.928 4.063 0 40 GIAB CCCn1nnnc1CSc1ncnc2scc(-c3ccc(C)cc3)c12 7464238 MGTOJAGNOIDBJD-UHFFFAOYSA-N 382.518 4.356 0 40 GIAB C[C@@H](NC(=O)COC(=O)/C=C/c1cccs1)c1ccc(Cl)cc1Cl 7554560 GJQGHRFOOYCDMK-OKPNEXGHSA-N 384.284 4.489 0 40 GIAB C[C@@H](NC(=O)CSc1nnc2n1CCCCC2)c1ccc2ccccc2c1 8039813 IQSQPGMTNHDUCR-OAHLLOKOSA-N 380.517 4.127 0 40 GIAB O=C(NCCc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 8077546 GTFUZNVTTZMKFK-UHFFFAOYSA-N 386.430 4.046 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1OC 8268860 JMBIVCUNIRFSNP-OAQYLSRUSA-N 385.460 4.353 0 40 GIAB C[C@@H](NC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1ccc2c(c1)OCCO2 8313689 VYVIKKNECDSZFY-OAHLLOKOSA-N 389.455 4.012 0 40 GIAB C[C@H](NC(=O)CCNC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1 8768178 XAUZKXCEFGTJGW-ZDUSSCGKSA-N 379.382 4.094 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9053355 AHPGJPDJRYHZKB-INIZCTEOSA-N 381.863 4.312 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2NC1=O 9514705 CSQBQYOZEFVAAK-CYBMUJFWSA-N 399.406 4.467 0 40 GIAB CS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2Oc2ccccc2)cc1 10252771 DOYNVDSLTKNOGS-UHFFFAOYSA-N 381.453 4.064 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10324705 SJSZXLVRFWOPME-UHFFFAOYSA-N 380.488 4.492 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 11083555 QPNPDYPYFYATBE-INIZCTEOSA-N 383.879 4.011 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1COc2ccccc2C1 11689957 SBEHZPGVSYIKBM-HNNXBMFYSA-N 383.498 4.020 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N1[C@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2 12181023 HJHVGMWOTCAPKS-JLYLLQBASA-N 394.446 4.061 0 40 GIAB CCN1CCc2nc3ccccc3c(C(=O)N[C@H](C)c3ccc(F)cc3)c2C1 12848638 JUGNQQWKKRPAFN-OAHLLOKOSA-N 377.463 4.243 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(C)cc2s1 12897278 HKUDKTMCQWWOIQ-INIZCTEOSA-N 399.541 4.095 0 40 GIAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccccc3C)no2)c(OC)c1 12987182 BSKUVVHVITWJFW-IBGZPJMESA-N 379.460 4.399 0 40 GIAB Nc1c(C(=O)NCc2ccccc2)sc(=S)n1-c1ccc(Cl)cc1 13547251 APFCIYMNNXKZPL-UHFFFAOYSA-N 375.906 4.434 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CC(=O)N(C)C)cc1 13715353 NAWTUCTVLMYVDE-UHFFFAOYSA-N 397.862 4.186 0 40 GIAB CCn1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21 16402538 KVBOHSMLCSQFPL-UHFFFAOYSA-N 386.835 4.119 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1 17078284 RCYBCBZDQCLUJV-QPEQYQDCSA-N 383.444 4.313 0 40 GIAB Cc1cccc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)c1C 17081582 NUZLVOUXZPJCOD-UHFFFAOYSA-N 398.561 4.052 0 40 GIAB Cc1cnccc1-c1c[nH]nc1[C@H]1CCCCN1C(=O)Cc1ccccc1F 19239588 CRRGSYKTKVLBMF-HXUWFJFHSA-N 378.451 4.216 0 40 GIAB CC[C@@H](NC(=O)CSc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20485760 RUPZGDPHUKYOLV-QGZVFWFLSA-N 375.490 4.072 0 40 GIAB CC[C@@H](C)[C@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccccc1 28085827 SHNQDNPJNTWJFY-VLIAUNLRSA-N 384.863 4.221 0 40 GIAB CCCn1c(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)nc2ccccc21 28235055 RWBQGXVDSMUWHG-UHFFFAOYSA-N 377.448 4.153 0 40 GIAB O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1ccc(-c2ccccc2F)s1 31294406 OVGHVYBYIDDDBI-MRXNPFEDSA-N 377.387 4.296 0 40 GIAB O=C(COc1ccccc1)Nc1nc(-c2ccc(Br)s2)ns1 32593822 ZBBYQTHIWGFESC-UHFFFAOYSA-N 396.291 4.047 0 40 GIAB Cc1cccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)c3ccccc3C2=O)c1 33410466 DPNBYEHHVFXSGJ-UDWIEESQSA-N 383.403 4.451 0 40 GIAB Cc1ccc2c(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cccc2n1 36709903 KPHDFMADDLOIKJ-AWEZNQCLSA-N 379.847 4.188 0 40 GIAB C[C@@H](NC(=O)c1ccco1)C(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1 40122618 YAIQDYPTSYVZOO-SJKOYZFVSA-N 388.876 4.019 0 40 GIAB CC(C)NC(=O)N1CCC[C@@H](C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)C1 40131589 JSGCZDIXMBPBFB-HXUWFJFHSA-N 385.552 4.131 0 40 GIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cnn2c(-c3ccccc3)ccnc12 40145029 QECHJKWDDVNSCQ-UHFFFAOYSA-N 398.451 4.167 0 40 GIAB Cc1ccc(Oc2ccc(N(C)S(=O)(=O)c3ccccc3Cl)cc2)nn1 42380939 IXNFZBKXKMDSLO-UHFFFAOYSA-N 389.864 4.056 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cccs2)CC(O)=N3)c(OC)c1 44889812 OWSNNSWAWQNTEA-GFCCVEGCSA-N 398.440 4.378 0 40 GIAB CCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1 53826438 ZAWXBOXADHYJAQ-UHFFFAOYSA-N 393.468 4.346 0 40 GIAB O=C1Nc2ccccc2C[C@H]1CCC(=O)N1CCC[C@@H]1Cc1ccccc1Cl 55525402 MYLXRDMKBRATMA-RTBURBONSA-N 396.918 4.465 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNC(c1ccccc1)c1ccccc1 58020268 KWQLNBJWZSQZKT-GOSISDBHSA-N 399.494 4.130 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)c(F)c1 67293286 OZKDISITESWOKB-DAFNUICNSA-N 393.349 4.296 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1cc(F)ccc1Br 71806384 DCLQIUVQBQESIO-UHFFFAOYSA-N 391.284 4.461 0 40 GIAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)c1 72349439 GCNUIGFNYJJTJU-JOCHJYFZSA-N 385.511 4.325 0 40 GIAB Cc1cc(C)nc(N2CC[C@@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1 72371398 UCZLEBQJYHDJEZ-MRXNPFEDSA-N 397.910 4.085 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)n3)C2)c(C)n1 72374966 YFASPTDDFOSOMR-LJQANCHMSA-N 390.535 4.433 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2cccc(-n3ccnc3C(C)C)n2)C1 72379046 SGVQTCGONCUHCW-INIZCTEOSA-N 395.532 4.175 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN2C(=O)c2oc(C)nc2C)n1 72384110 WBEODOKNWFRFLY-KRWDZBQOSA-N 392.459 4.468 0 40 GIAB COc1ccc(CNC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)cc1OC 83960264 RFNREVKYJNTLFD-WMZHIEFXSA-N 380.488 4.315 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)c1ccccc1C(F)(F)F 95369279 RXLGZRFOAFKFNR-MRXNPFEDSA-N 393.386 4.101 0 40 GIAB O=C(c1cccc(-n2cccn2)n1)N1CCc2ccccc2[C@@H]1Cc1ccccc1 95445767 KTMPRWZLWORRLL-QHCPKHFHSA-N 394.478 4.250 0 40 GIAB CC(C)c1ccc(-c2nc(C(=O)N(C)Cc3ccnc(N(C)C)n3)cs2)cc1 95464848 USUJFUWOPKRQPX-UHFFFAOYSA-N 395.532 4.062 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC(Oc2ccc(Cl)cn2)CC1 96024909 SEPBWXHVNPBLIU-UHFFFAOYSA-N 395.684 4.181 0 40 GIAB COCc1ccc([C@H]2CCCN2C(=O)Cc2cccc(Br)c2)o1 97147886 VVDSOWOSYLNBRQ-MRXNPFEDSA-N 378.266 4.095 0 40 GIAB COc1ccccc1[C@@H]1c2ccc(O)cc2Oc2ncn(CC(C)C)c(=N)c21 101350187 CFWJBMJEVIKGKU-LJQANCHMSA-N 377.444 4.019 0 40 GIAB O=C(NCC1CCCC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1 106901560 UNDAHBVBEFIOSQ-VDGAXYAQSA-N 388.939 4.420 0 40 GIAB CCC1(CC)C[C@H](NC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2O1 223202079 CNZAYYOWVRQXJA-SFHVURJKSA-N 383.488 4.445 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1C(C)C 223305322 KRIVJEHMIOMHNS-IOMROCGXSA-N 398.576 4.232 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223640084 BNRSBFPONMJEAV-SFHVURJKSA-N 384.545 4.031 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 224237501 CGJKSBYCALUAKM-MRXNPFEDSA-N 394.515 4.500 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)c(C)c1 224956186 RCVQZEPTZGHLOA-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCCC2 225720288 MDOYMUFTKGLERD-UHFFFAOYSA-N 380.488 4.111 0 40 GIAB Cc1ccc(-c2nnsc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 225775714 HKJCOAHNAPKAJA-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)cc1 225918056 WIOPQQIGMKWBEQ-UHFFFAOYSA-N 375.432 4.048 0 40 GIAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccccc2)n1 225966457 KSZQRMZCIJTQIQ-UHFFFAOYSA-N 378.501 4.497 0 40 GIAB O=C(NCCCc1ccccc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 244313220 XEPTWKSTFKFCMK-HNNXBMFYSA-N 391.298 4.095 0 40 GIAB COC1CN(c2ccc(NC(=O)c3ccc(Oc4nccs4)cc3)cc2)C1 244933207 CHHCJNGGETVWEP-UHFFFAOYSA-N 381.457 4.023 0 40 GIAB COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc1O 257296474 RCZKTEVSDUUDGS-DXANDOGBSA-N 387.520 4.055 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c1 409316891 RLQJSDUFEOGLOG-LICLKQGHSA-N 384.432 4.118 0 40 GIAB CC(C)CCN1CC[C@@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@@H]1c1cccs1 514289735 CYXJLNNHHSVJMB-IRFCIJBXSA-N 380.598 4.213 0 40 GIAB biogenic,in-vitro O=C1CCc2cc(C(=O)N3C[C@H](c4ccccc4)[C@H]4CCC[C@@H]43)c(F)cc2N1 561133478 QCMZXHHRISMAFQ-BLIXFSHQSA-N 378.447 4.119 0 40 GIAB Cn1cc(-c2ncccc2CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)cn1 575618827 PJYYBHPTRJCSSO-UHFFFAOYSA-N 394.906 4.264 0 40 GIAB CC(C)Oc1ccc(Cl)cc1NC(=O)N1CCC[C@H](N2CCCC2=O)CC1 581120532 SUJICQDACBXMET-INIZCTEOSA-N 393.915 4.136 0 40 GIAB CCN(CCNc1nc(C(F)F)nc2ccc(F)cc12)CCC(F)(F)F 663842378 YJVXMILCLQFWAK-UHFFFAOYSA-N 380.336 4.393 0 40 GIAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)C3CCCCC3)CC2)C1=O 1565548572 FJKNJPDLZDNCDB-UHFFFAOYSA-N 382.548 4.169 0 40 GIAB C[C@@H](NC(=O)[C@H]1N(C(=O)OCc2ccccc2)CC1(C)C)c1ccc(F)cc1 1639971603 RXPBFUHCZDCNLR-DNVCBOLYSA-N 384.451 4.050 0 40 GIAB CCCCc1nc2c3ccccc3n(Cc3ccc(F)cc3Cl)c(=O)n2n1 1775966543 KIAMGTMPDDVNTH-UHFFFAOYSA-N 384.842 4.228 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2ccco2)s1 1888978158 IMPWPBWXZFKDAU-AWEZNQCLSA-N 377.462 4.089 0 40 GIAB CCC1=Nc2ccc(Br)cc2[C@@H](c2ccccc2)N1CC(=O)OC 975193 HPGFBGDSTCAFDU-LJQANCHMSA-N 387.277 4.467 0 40 GIAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(C)ccc1C 2211134 DXBNFXKCAIQGQX-UHFFFAOYSA-N 384.505 4.259 0 40 GIAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccccc1OC 2397584 FZIYLEQSERJWHG-FQRUVTKNSA-N 377.421 4.172 0 40 GIAB COc1ccccc1NC(=O)COC(=O)CCSc1ccccc1Cl 3267878 DFMRKHWLMLBRSQ-UHFFFAOYSA-N 379.865 4.013 0 40 GIAB CCN(C(=O)COc1ncnc2c(Cl)cc(Cl)cc12)c1ccccc1 3333233 DRHINBDHVFXSNJ-UHFFFAOYSA-N 376.243 4.369 0 40 GIAB COc1ccc(CNC(=O)CSc2cc(Cl)ccc2Cl)cc1OC 3417320 AIMSKXHZNDEKGR-UHFFFAOYSA-N 386.300 4.419 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2c2ccccc12 3496080 SGYBASPIHPMQNF-JLJPHGGASA-N 382.533 4.224 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)NCc1ccccc1Cl 3510418 AWSSBTONYPBKEY-UHFFFAOYSA-N 389.076 4.451 0 40 GIAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)S1 4060683 LKOZFNYADKCUDT-OQLLNIDSSA-N 390.258 4.352 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1 4107413 PGVSYUVTYNTVPH-UHFFFAOYSA-N 383.835 4.286 0 40 GIAB COc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1 4190127 JVTCRBRRWDUIEM-JOCHJYFZSA-N 380.465 4.483 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 4494986 RFUVYJONDOYMOR-BBRMVZONSA-N 385.485 4.159 0 40 GIAB CCCCn1c(N)c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc21 4901700 NKAGQSMYLWRGTA-UHFFFAOYSA-N 391.450 4.036 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3ccc(Br)cc3)c2=O)cc1 4940374 TYDMZMSOXQYRHY-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccc(OC(F)F)cc1 5061318 GUKINRZPDNYRAB-UHFFFAOYSA-N 385.366 4.166 0 40 GIAB Brc1cc2c(cc1CSc1ccc3c(c1)OCCO3)OCO2 5216656 YEXNNGMYKVXEQX-UHFFFAOYSA-N 381.247 4.241 0 40 GIAB CCOc1ccccc1OCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 5453048 PYVQQUJUTHFRMU-HSZRJFAPSA-N 399.487 4.139 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3cccc(Br)c3)CC2=O)cc1 5477285 XCDNAWJCQAJPSR-CQSZACIVSA-N 387.277 4.003 0 40 GIAB Brc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1 5529179 XLVLLEKWFDQRAR-UHFFFAOYSA-N 377.311 4.446 0 40 GIAB Cc1ccc(NC(=O)CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1 5625983 IGZIFJNSZDITIO-UHFFFAOYSA-N 382.895 4.343 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2ccc3ccccc3n2)c1 5626701 LWJZNUSJRJGNNH-UHFFFAOYSA-N 393.512 4.041 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1C 5655336 BHJSXPILWVJOPJ-BQYQJAHWSA-N 393.361 4.292 0 40 GIAB COc1cc(NC(=O)/C=C/c2cc(Br)ccc2F)cc(OC)c1 5681780 QHALXUXNYXAEPJ-ZZXKWVIFSA-N 380.213 4.257 0 40 GIAB CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C(C)C)cc1 5736963 LAQYYTREVBOBSM-QGZVFWFLSA-N 375.494 4.123 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)c1C 5778792 JBXVLAXKAIOFFP-UHFFFAOYSA-N 383.473 4.476 0 40 GIAB COc1ccc(-n2c(S[C@H](C)C(=O)N3CCCC3)nc3ccccc32)cc1 6038531 MWNOKJIXLSOJHM-OAHLLOKOSA-N 381.501 4.137 0 40 GIAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1c(F)cccc1F 6318941 UHHWFCPMVUBIIW-SFHVURJKSA-N 388.439 4.238 0 40 GIAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)NC1CCCCCCC1 6884517 KYQYDMMBWWOVTK-UHFFFAOYSA-N 375.484 4.410 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H]2CCCCC2=O)cc1 7783250 AQDBNKGAIBPUOX-OAQYLSRUSA-N 390.439 4.216 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(-c3ccccc3F)o2)N(C)C)cc1 7990329 XPIVWAMTXIQCBV-IBGZPJMESA-N 382.435 4.127 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2c(C)cccc2C)C(=S)N1 8023802 MUKDOTSDAGMVIA-KKSFZXQISA-N 382.485 4.025 0 40 GIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(OC(F)(F)F)cc1 8060757 KJTIPPMWFGVPMN-UHFFFAOYSA-N 377.322 4.207 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C 8291695 VGPALEAORRZTSJ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2 8295952 MLGZTVKHTJQEHQ-DOTOQJQBSA-N 382.529 4.217 0 40 GIAB biogenic,in-vitro O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 8724734 RFPARGKFIFLQHS-FQEVSTJZSA-N 395.890 4.030 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 8840821 DUSHPVISRGNIDG-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB COc1ccccc1CN(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9531194 XHIFKGCELMKWPO-UHFFFAOYSA-N 396.487 4.197 0 40 GIAB COc1ccc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC 10139802 VVEJBJGXYWNODR-UHFFFAOYSA-N 393.487 4.003 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 10412650 CSJVAJAHHDTWPT-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB COc1ccc2cc(CNC(=O)N(C)Cc3cccc(OC)c3OC)ccc2c1 10495061 GDUGUIVFDASACC-UHFFFAOYSA-N 394.471 4.207 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2cccs2)cc1OC 10512321 AGMMGUBEJDURTH-UHFFFAOYSA-N 375.471 4.233 0 40 GIAB Cc1cc(NC(=O)CN(Cc2ccccc2)C(C)C)n(-c2ccc(F)cc2)n1 11036752 VKJYOVXLSCJASD-UHFFFAOYSA-N 380.467 4.169 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCc1nc2ccccc2[nH]1 11486226 VUPRMIJKWWXSQC-UHFFFAOYSA-N 393.878 4.073 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ncoc2-c2cccs2)CC1 12115110 IDTQZQLNUMZKKJ-UHFFFAOYSA-N 387.892 4.327 0 40 GIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 12551536 XECKIGYSLQQCCD-LBPRGKRZSA-N 394.456 4.269 0 40 GIAB CCOC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccc(F)cc1 12589198 UGMNFLDBEHDBCG-UHFFFAOYSA-N 376.391 4.107 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)on1 12633136 VLHDVRWJVSRHON-UHFFFAOYSA-N 389.506 4.298 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)cc1 12867362 SLANCSZJLIILGQ-UHFFFAOYSA-N 398.846 4.319 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)cc1Cl 12889464 LAWBKZLTMSRZPZ-AWEZNQCLSA-N 378.881 4.044 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccccc3OC)cs2)cc1OC 12982687 XILVYBJWHAXKKT-CYBMUJFWSA-N 398.484 4.327 0 40 GIAB O=S(=O)(c1ccc(F)cc1F)N1CCC[C@@H](c2nc3ccccc3s2)C1 12997437 LWRBVVDCVDFSNH-GFCCVEGCSA-N 394.468 4.143 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccc(F)c4)c3)nn12 13483806 WBJVHOWPLIASEM-UHFFFAOYSA-N 381.436 4.115 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 13993765 XIBQPSXGRWPDPR-QGZVFWFLSA-N 380.488 4.464 0 40 GIAB O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1)N1CCC1 14233065 PEZTWABDQZZLNR-UHFFFAOYSA-N 386.430 4.132 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Cl)cc1Br 14316218 KBCVRDRNMMALNY-LLVKDONJSA-N 398.684 4.367 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 15197102 TZEUCZYEEVDWMB-GCZGVDRJSA-N 398.311 4.288 0 40 GIAB COc1cccc(-c2noc(CN3CCC[C@H]3c3ccc(OC)cc3OC)n2)c1 15367018 VSVWRHNWUJCNFF-IBGZPJMESA-N 395.459 4.100 0 40 GIAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1cccc(F)c1 16807208 LNXIJTFJPMEBCD-UHFFFAOYSA-N 399.495 4.352 0 40 GIAB CCC[C@@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2ON1c1ccccc1 18059051 CGVSMVAPPLMWHE-VSKRKVRLSA-N 386.451 4.318 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCC(c2cc3ncccc3[nH]2)CC1 19499363 ZFSNOCMFPPYCHA-QFIPXVFZSA-N 393.487 4.135 0 40 GIAB CC[C@H](C(=O)N1CCC[C@H](c2ccnc(-c3ccncc3)n2)C1)c1ccccc1 19500544 LIVMGLMNEMNWOL-SFTDATJTSA-N 386.499 4.438 0 40 GIAB CCn1nc2c(c1C(=O)N(Cc1ccccc1)Cc1cccc(C)n1)CCCC2 19524085 QQPAENOAGCBVKL-UHFFFAOYSA-N 388.515 4.328 0 40 GIAB COc1cccc(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2Cl)c1 19564799 USUMYUNKPODOBV-FQEVSTJZSA-N 395.890 4.401 0 40 GIAB COc1ccc(-c2cc(COC(=O)CCC(=O)c3ccc(C)cc3)on2)cc1 22017015 DMHVIXXRJAMJRI-UHFFFAOYSA-N 379.412 4.365 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22511144 LBOMMNDTXHPHGR-LEBWJFOGSA-N 392.543 4.318 0 40 GIAB Cc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c2c(C)noc2n1 24033772 FFNSXAPHPGNBHS-UHFFFAOYSA-N 392.440 4.406 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@@H]2CCc3ccccc32)cc1 24758007 WRJUHSJCKWCFGY-LJQANCHMSA-N 392.528 4.452 0 40 GIAB CN(C)S(=O)(=O)c1ccc(SCc2sc3ccccc3c2Cl)nc1 25040612 YTJMAOKAOSZFIO-UHFFFAOYSA-N 398.962 4.492 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)o1 28240391 LQVGEXFKDNCCFI-UHFFFAOYSA-N 394.406 4.111 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)NC[C@H](c3cccs3)N3CCCCC3)oc2c1 28291680 UJFIDQRFKLRIIS-QGZVFWFLSA-N 396.512 4.120 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)c1cccc(N2C(=O)CCC2=O)c1 31805790 CXNLXQVAIDEVGX-HXUWFJFHSA-N 382.485 4.063 0 40 GIAB O=C(Cc1cccc(F)c1)NCCSCc1ccc(Br)s1 32736790 SCHZUPQOTJTNLO-UHFFFAOYSA-N 388.327 4.242 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 32768122 IFCXCZHDKXZQJW-GOSISDBHSA-N 377.488 4.448 0 40 GIAB O=C(NCCSc1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1 32794899 WKFVDADNGTXELC-UHFFFAOYSA-N 378.501 4.154 0 40 GIAB COc1ccc(C)cc1CSc1nc(CN2CCOCC2)nc2ccccc12 32865998 ZJUPFMQDBJWJFU-UHFFFAOYSA-N 395.528 4.071 0 40 GIAB O=S(=O)(Cc1ccccc1)N[C@H](COc1ccccc1F)c1ccccc1 32936922 QCRGTOBBQGVQJF-HXUWFJFHSA-N 385.460 4.065 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)c3ccc(-n4cncn4)cc3)cn2)c1 36394977 RGRUPPSKGWLHNK-UHFFFAOYSA-N 399.454 4.001 0 40 GIAB CC(C)OCCCNC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38858612 PEAMTKRYZYRZME-OAHLLOKOSA-N 387.351 4.137 0 40 GIAB CN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)NC1=S 39556695 OSPIZUGSZMUVHG-MFOYZWKCSA-N 399.878 4.170 0 40 GIAB CC(=O)c1cccc(OS(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c1 40152937 NFIGEJWDUBMLLM-UHFFFAOYSA-N 379.437 4.302 0 40 GIAB CC(=O)c1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)n(C)c1 41881792 SIQKTPKRBZPAJG-UHFFFAOYSA-N 382.439 4.102 0 40 GIAB O=C(Nc1c(F)cccc1F)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 43264383 AXJBLHILWPKPAU-GOSISDBHSA-N 382.414 4.409 0 40 GIAB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)N[C@@H](c1ccccc1)c1nccn1C 44369892 PTBAONJMYPBDSY-UWJYYQICSA-N 391.515 4.391 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1 44873176 ZYLABMQCSSRJEG-NRFANRHFSA-N 386.923 4.410 0 40 GIAB CCN(CC)CC(=O)Nc1ccc(OC(F)F)c(-c2ccc(OC)cc2)c1 48311138 VPMQIBBJJRYJSJ-UHFFFAOYSA-N 378.419 4.244 0 40 GIAB O=C(COC(=O)c1cccnc1Nc1cccc(F)c1)c1cc(F)ccc1F 51744388 MDXYTWPWTDHODR-UHFFFAOYSA-N 386.329 4.282 0 40 GIAB COC(=O)c1cc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)c[nH]1 55553142 CGKWFIAFCCUJAP-UHFFFAOYSA-N 381.413 4.232 0 40 GIAB COCCn1cc(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c2ccccc21 57430980 YHPAPQIYRNGQCU-OAQYLSRUSA-N 390.487 4.291 0 40 GIAB O=S(=O)(c1ccccc1Br)N1CCCC[C@H]1Cc1ccccc1 58167269 VFVYHIMVKCEEEK-INIZCTEOSA-N 394.334 4.235 0 40 GIAB Cc1ccc(CCC(=O)N[C@@H](c2nc(-c3ccncc3)no2)C(C)C)c(C)c1 58225537 QBPIZVMQDQFTHW-HXUWFJFHSA-N 378.476 4.195 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2nccs2)cc1 61721137 LQISKGMGOQSBTA-UHFFFAOYSA-N 382.470 4.318 0 40 GIAB COc1ccc(CCNC[C@H](c2ccc(OC)cc2)C2(O)CCCCC2)cc1 65740220 LZUSDEPYNTZFJD-HSZRJFAPSA-N 383.532 4.315 0 40 GIAB in-vitro Cc1csc([C@H](C)NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 69325928 BMAHHZAREYHHLG-ZDUSSCGKSA-N 398.454 4.063 0 40 GIAB CC(C)N1CCCC[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216422 ZCPDBUUOPXYSJH-LJQANCHMSA-N 388.556 4.074 0 40 GIAB CCc1ccccc1NC(=O)N(Cc1ccccc1)[C@@H](C)CN1CCOCC1 72242472 AEOCXHCSYNLHRR-IBGZPJMESA-N 381.520 4.004 0 40 GIAB Cc1ccc(-n2cc(C(=O)Nc3ccnc4ccnn34)c(-c3ccccc3)n2)cc1 72273359 DRQACGKQYKBCKP-UHFFFAOYSA-N 394.438 4.143 0 40 GIAB OCCCN(Cc1cc(Cl)cc2c1OCOC2)[C@H]1CCCc2ccccc21 72308757 NAYLAMDQFWPJBR-NRFANRHFSA-N 387.907 4.469 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nc(-c2cccnc2)cs1 72404074 LNARTEFPCYBHGV-UHFFFAOYSA-N 389.484 4.189 0 40 GIAB CN(C)CCN(Cc1cccs1)C(=O)Nc1cc(Cl)ccc1N(C)C 79054187 MDNLSBOXMJYRFY-UHFFFAOYSA-N 380.945 4.063 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CC[C@]2(CCOC2)C1 79093773 KAFOPNIBQMDQSY-QHCPKHFHSA-N 376.431 4.294 0 40 GIAB COCCn1ccc2c(C(=O)NCc3nc4ccccc4n3C(C)C)cccc21 79502191 LAGHPHOCCMKZKJ-UHFFFAOYSA-N 390.487 4.148 0 40 GIAB Cc1ccc(Sc2cc(C)nc3c(S(=O)(=O)c4ccccc4)cnn23)cc1 80346022 XXPPSBWQBGSDPP-UHFFFAOYSA-N 395.509 4.330 0 40 GIAB COc1cc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc2ccccc12 98092097 DQORNHPLFMGYMF-OAHLLOKOSA-N 378.428 4.102 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1 206669572 ZNFTYDAOBLVOJK-OAQYLSRUSA-N 377.463 4.480 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 222444828 NXQOWOKBRNIDIO-LJQANCHMSA-N 398.572 4.008 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCC2)c1C 223004726 AWXKHRQBDYWURA-NHCUHLMSSA-N 398.576 4.234 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223140334 ASHJAKORCUYAFJ-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB C[C@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc2c(c1)CCC2 223201713 WOECLCAEAAASNW-ZDUSSCGKSA-N 394.334 4.118 0 40 GIAB O=C(NCCOc1ccc(F)cc1)c1ccc(CN2CCc3ccccc32)cc1 224337883 HERUUHNYZKJRFF-UHFFFAOYSA-N 390.458 4.197 0 40 GIAB Cc1ccccc1CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 224556173 MHOADYMGRYAMPA-STZFKDTASA-N 390.508 4.452 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccccc1CN1CCCC1 224788320 AHUBJNAWZXPIDU-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225101745 HXGSKKFMKMNLKM-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1 225790950 DIIUWXMUBBXBNF-INIZCTEOSA-N 386.517 4.234 0 40 GIAB COc1cccc(-c2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1 225824130 CXGVHSHYNJIGRS-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB CCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C(=O)OCC 225857910 HQFQVGFWZZWVKE-NRFANRHFSA-N 377.481 4.186 0 40 GIAB O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCc2cc(Br)ccc21 225901019 CSVHLTMVDRATQG-SFHVURJKSA-N 399.332 4.250 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226093410 DLYNEXGTUYIDQK-UHFFFAOYSA-N 381.432 4.053 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@H]2N(C)CCC[C@@]21C 257296476 RDADVPJHYCFJEX-AVRDEDQJSA-N 383.561 4.131 0 40 GIAB O=S(=O)(NCc1ccc(-c2ccoc2)cc1)c1ccccc1OC(F)(F)F 390832381 ZDGDAGDXGPHEGO-UHFFFAOYSA-N 397.374 4.324 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(C)C)C1=O 408600969 HXPHUKIEKHAHTB-FBJMNJBLSA-N 391.489 4.099 0 40 GIAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1cccs1 408617710 BGMNIUKMNFVNHI-UHFFFAOYSA-N 387.511 4.189 0 40 GIAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(C)C3=O)o2)ccc1Cl 409314275 FMULKHPZADXISN-RIYZIHGNSA-N 377.805 4.053 0 40 GIAB Cc1cc(CCNC(=O)[C@@H]2C[C@H]2c2csc(Br)c2)cc(C)c1O 529130724 AULDDEFQGQPTNA-LSDHHAIUSA-N 394.334 4.295 0 40 GIAB CC(C)N(C(=O)c1cc(N2CCOC2=O)ccc1F)[C@@H]1CCCc2cccnc21 585079977 DLUVOWOGLMKKEM-LJQANCHMSA-N 397.450 4.106 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4ccco4)cc3)oc12 585147954 KDQLWEZFNGCBEO-QGZVFWFLSA-N 377.396 4.165 0 40 GIAB Cc1nc(-c2cccc(-c3noc(C4C[C@@H]5CCCC[C@H](C4)C5=O)n3)c2)n[nH]1 632074175 VPPRMWGNWYKWME-VMZNBEPHSA-N 377.448 4.083 0 40 GIAB CCc1nnsc1C(=O)N1CCCCCCN(Cc2ccccc2)CCC1 643562261 OKBKRJFEYYAHAS-UHFFFAOYSA-N 386.565 4.009 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NC(=O)N2CCC[C@H]([C@@H]3CCCCO3)C2)cc1 664373902 ROUSLNSTDDKVJK-XJABCFGWSA-N 396.535 4.232 0 40 GIAB Cc1cc(C(=O)O[C@@H](C)c2nnnn2C2CCCCC2)c(C)n1Cc1ccco1 1255586745 FDWAZPHJPBLNMN-INIZCTEOSA-N 397.479 4.156 0 40 GIAB Cc1cccc2c1CC(C)(C)N(C(=O)c1ccc3c(c1)C(C)(C)C(=O)N3C)C2 1527525245 PQRZKSUXKBTSIP-UHFFFAOYSA-N 376.500 4.226 0 40 GIAB CCOC(=O)C1=C(C)NC(c2nc(C)cs2)=N[C@H]1c1ccc(F)cc1Cl 1857793339 VNQKKRRPDNVDCN-HNNXBMFYSA-N 393.871 4.172 0 40 GIAB CO[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 2037916142 RAQJNXREOCHUOL-HXUWFJFHSA-N 393.405 4.406 0 40 GIAB Cc1csc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)n1 1357930 JSHHOXNOAATEGM-UHFFFAOYSA-N 390.559 4.374 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCc1ccc(Cl)c(Cl)c1 1402166 NTNPJVWWBXJRSH-OAHLLOKOSA-N 381.284 4.113 0 40 GIAB CCCn1nc(NC(=O)c2ccc(OC)c(OC)c2)c2cc3ccccc3nc21 2335921 CRGNUUHQNVIDMU-UHFFFAOYSA-N 390.443 4.264 0 40 GIAB CCc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1 3483238 VFDPASINUPMZPQ-UHFFFAOYSA-N 377.396 4.134 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3645856 SDQTZGAUBKXPKT-UHFFFAOYSA-N 385.826 4.168 0 40 GIAB COc1c2c(cc3c1[C@@H](C[C@@H](O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 4029514 OVAVSXLWDUCRCT-WOJBJXKFSA-N 397.515 4.275 0 40 GIAB biogenic Cn1ccnc1SCc1cc(=O)c(OC(=O)c2cccc3ccccc23)co1 4251363 UBOGKVMNGIDSRL-UHFFFAOYSA-N 392.436 4.038 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1nc2ccc3nc(C)sc3c2s1 4278860 RINFLHVBYZFCSU-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)N(C)C1=S 4363968 WGCNKIQTNXUUGM-UVTDQMKNSA-N 380.391 4.385 0 40 GIAB COc1ccc(NC(=O)COc2cccc(C)c2C)cc1NC(=O)c1ccco1 4504609 KSITWVYVBZXXGS-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccccc1 4698527 NERZVJOMKWUVSW-GOEBONIOSA-N 378.375 4.288 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc1 4852773 GCSZSUAACWSAKM-JXFKEZNVSA-N 386.835 4.286 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 5186434 ZONRYVGNATXGAK-LQDNNDEMSA-N 383.422 4.396 0 40 GIAB COc1ccc(-c2nnc3c4cnn(-c5ccc(C)c(Cl)c5)c4ncn23)cc1 5218429 HMGQNQUQRUDSHP-UHFFFAOYSA-N 390.834 4.101 0 40 GIAB CCSc1nnc2c3c4c(sc3nc(SCC)n12)COC(C)(C)C4 5247702 BPFQBOMQSPJETP-UHFFFAOYSA-N 380.564 4.414 0 40 GIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(c1ccccc1)C1CCCCC1 5253478 QUYNDZLXWYOGDC-UHFFFAOYSA-N 395.890 4.416 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CCCCC1=O 5329868 RDDWBDDMEJUTOQ-UHFFFAOYSA-N 398.528 4.192 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C(N)=O)C1 5902847 XUHSZOMSHWBYLU-ZETCQYMHSA-N 397.755 4.307 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1 6384165 VQAUYRJMJKZMTO-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB Cc1c(Cl)cccc1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1 6756457 LPOXLCFXXZCTKM-ZJVMWOEPSA-N 398.846 4.290 0 40 GIAB C[C@H](C(=O)Nc1ccc2oc3ccccc3c2c1)N1C(=O)c2ccccc2C1=O 7783670 PKIGQEKYELZVSK-CYBMUJFWSA-N 384.391 4.209 0 40 GIAB CCOCCCNCc1cc(Br)cc(Br)c1OCC 8253156 LKZUGYNTKWAZTP-UHFFFAOYSA-N 395.135 4.127 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)CC2=O)cc1 8347195 UFMKBIAJOYFICF-JKSUJKDBSA-N 393.512 4.177 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(Cl)ccc3C)ccc21 8840594 GBCBSXFCVGVGSR-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB COC(=O)C[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1 9112174 FNDCGFBFPMFEQA-SYJIQKIWSA-N 378.255 4.427 0 40 GIAB COc1ccc(CN2CCCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 10413529 LWQXCTRABWPZMF-UHFFFAOYSA-N 387.911 4.397 0 40 GIAB CCn1ncc2c(C(=O)OCc3nccn3C(F)F)cc(-c3ccccc3)nc21 10721835 FDBPROOCTBOBER-UHFFFAOYSA-N 397.385 4.067 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Nc1ccc(NC(=O)C2CC2)cc1 10769315 XGCHYQUGBNCPGC-LBPRGKRZSA-N 387.867 4.136 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2C)c(OC)c1 11549041 KWMDEEZOZIURNG-GOSISDBHSA-N 389.879 4.408 0 40 GIAB Nc1sc(SCC(=O)Nc2ccc(F)cc2F)nc1-c1ccccc1 11693805 CXAGTBWFDYTIJY-UHFFFAOYSA-N 377.441 4.401 0 40 GIAB CN(C)c1cccc(C(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)c1 12088708 HGXCQSNSPMOBSV-UHFFFAOYSA-N 393.512 4.097 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)[C@@H]3CC=CCC3)cc2N1 12337974 NNLGDQHSYTXUSZ-LUYZLQTOSA-N 382.430 4.210 0 40 GIAB CC(C)(C)N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 12364982 HUAYUHRFIFHKPP-QGZVFWFLSA-N 377.488 4.230 0 40 GIAB Cc1ccc(C(=O)NCCCOc2ccccc2F)cc1NC(=O)c1ccco1 12392062 ZDULPXBDZFHVKH-UHFFFAOYSA-N 396.418 4.178 0 40 GIAB O=C(CCc1cccnc1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12606964 MSYIFJLFHCHUMT-UHFFFAOYSA-N 396.494 4.242 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 12613308 MIBIKXUYGWYOPH-OWCLPIDISA-N 384.549 4.415 0 40 GIAB Cc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccc(C(N)=O)cc2)c1 12764242 AYRBWAQGAKJIDN-UHFFFAOYSA-N 377.469 4.201 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCO[C@@H](C)C2)cc1 12802829 LXYRBRBSKWACJS-INIZCTEOSA-N 378.472 4.023 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)NC2CC2)cc1 12909716 MLSGDMSWOWTSAC-LLVKDONJSA-N 393.270 4.292 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccs1 12910374 ZWQSJQQYPACBML-CYBMUJFWSA-N 376.909 4.131 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N(C)[C@H](C)c3ccccc3)ccc2c1 12921227 NGJJQYPKKYPVPK-GOSISDBHSA-N 376.500 4.500 0 40 GIAB C[C@@H](NCc1ccccc1CN1CCCC1)c1nnc(-c2ccc(F)cc2)o1 12932565 WRJHMUUWCFGJJL-MRXNPFEDSA-N 380.467 4.322 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1Br)c1ccc(F)c(F)c1 13002067 CRSCIZBSOSQZRG-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB Cc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 13213350 WYAVRVPAZZYDDL-PKTZIBPZSA-N 393.450 4.194 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 13709884 CCRYDUJUIYZWKD-CQSZACIVSA-N 379.287 4.110 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(F)cc1 13768429 PQNBYCABHFNLBR-XKCSPQBFSA-N 383.463 4.343 0 40 GIAB O=C1C[C@H](/C=C/c2ccccc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21 14163928 MHLPHZDOJLUVPD-FMQWLBJXSA-N 381.435 4.172 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1cccc2ccccc12 14574164 SPKPYLMPMYQGLQ-UHFFFAOYSA-N 375.428 4.464 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C)c1ccccc1 15018984 KFWSEPYFNITILS-CQSZACIVSA-N 392.484 4.198 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCC2)o1 15860247 NVYSIXZGGRNKLV-GOSISDBHSA-N 390.911 4.190 0 40 GIAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 19020488 QTNJZGDTSIYJMT-FQEVSTJZSA-N 392.330 4.478 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 19334806 OMHQTUSFLJAIBQ-XFKLWTPLSA-N 386.492 4.143 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC(C)C)C1 19498405 OEXWXCIELMWOAJ-XMMPIXPASA-N 378.516 4.049 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)NC(C)C)C1 19498481 PTHIFJFAHVNLIC-JOCHJYFZSA-N 384.545 4.111 0 40 GIAB CCCc1ncc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cn1 19525702 OHLYYPZXTYYBGJ-UHFFFAOYSA-N 381.568 4.136 0 40 GIAB Cc1noc(-c2cnn(C)c2[C@@H]2CCCCN2C(=O)Cc2cccc(F)c2)c1C 19558704 FILMKBHRBGEXCK-IBGZPJMESA-N 396.466 4.127 0 40 GIAB COc1cc(C)c(CN2CCc3nc([C@@H]4CCCCN4C)ncc3C2)c(C)c1C 19566947 BVBVSGRSPOITHB-QFIPXVFZSA-N 394.563 4.126 0 40 GIAB Cc1ccc(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)cc1Cl 19937619 VJLBKNJYUFDGNN-UHFFFAOYSA-N 388.254 4.233 0 40 GIAB O=C(NCCc1csc(-c2ccncc2)n1)c1ccc(C(F)(F)F)cc1 19942541 XHWXASYUEHQFMX-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccccc1Br 20137816 PPVVJQNBJHBRNV-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2)CC1 20458092 JWIKFEIUDQZYGS-NHCUHLMSSA-N 385.596 4.016 0 40 GIAB O=C(OCc1ccccc1F)c1cccc(C(=O)OCc2ccccc2F)n1 20925324 CTRLBSAXOIBNNJ-UHFFFAOYSA-N 383.350 4.074 0 40 GIAB COc1cccc(-c2n[nH]c(SCc3cc(=O)c4c(C)ccc(C)c4[nH]3)n2)c1 21098885 XEEUMSPSQBSENL-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB CCn1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(=O)c2ccccc21 22234589 WQZIGVJUZIRACR-UHFFFAOYSA-N 378.325 4.432 0 40 GIAB O=C(Nc1ccccc1Br)c1n[nH]nc1Nc1cccc(Cl)c1 23125462 UBLPNFNOQFVRLA-UHFFFAOYSA-N 392.644 4.217 0 40 GIAB O=C(/C=C/c1nc2ccccc2o1)N1CCN(Cc2cccc3ccccc23)CC1 24317093 HXBZKNMVTKHCLE-OUKQBFOZSA-N 397.478 4.339 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)NCCC1=CCCCC1 25212021 UOHRSVNDKDPIJG-HNNXBMFYSA-N 389.927 4.274 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27631313 ATLJNLYIJOCWJE-JDZXBWTPSA-N 384.516 4.258 0 40 GIAB CCOc1ccc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)cc1 28237739 DELVOEQDALTFNP-JTQLQIEISA-N 375.778 4.462 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1Br 29470352 LRNPGUVWCPEMIK-SFHVURJKSA-N 385.261 4.352 0 40 GIAB CNC(=O)NC(=O)CCSCc1csc(-c2ccc(C(C)C)cc2)n1 31414465 JZLBCXCFJOISLD-UHFFFAOYSA-N 377.535 4.012 0 40 GIAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@H](C(=O)O)C(C)C 32074626 LCXSAGRSFUNRLQ-LBPRGKRZSA-N 387.288 4.264 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2c(Cl)cccc2Cl)C1 32095404 SOWFQKFTXUXQIH-SECBINFHSA-N 384.288 4.410 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)c1 32796263 NMZPEAWIQJHJJJ-CQSZACIVSA-N 387.277 4.058 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1 32945365 UULFGUNUJKBFQO-HNNXBMFYSA-N 376.456 4.397 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)NC1CCCCC1)C2 35290511 CFXQFUVMHZFLRW-SEJPIABJSA-N 385.552 4.213 0 40 GIAB Cc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 36620723 JTYNDQOIUYFMFY-KRWDZBQOSA-N 380.307 4.283 0 40 GIAB O=C(NC1CC1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12 36646371 WLGRTWDUISEDHP-UHFFFAOYSA-N 386.373 4.170 0 40 GIAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)[C@H]1CC(=O)N(c2ccccc2)C1 40074194 QXEWFPGZRMGXOG-KRWDZBQOSA-N 387.439 4.211 0 40 GIAB CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCc2ccccc2Cl)s1 40266453 RMWQEJRZSITOID-UHFFFAOYSA-N 379.913 4.044 0 40 GIAB Fc1cccc(CN(CCCn2ccnc2)Cc2ccnn2[C@H]2CCCCO2)c1 43277725 ONTDABFQABDONL-JOCHJYFZSA-N 397.498 4.010 0 40 GIAB C[C@H]1c2cccn2CCN1C(=O)c1cc2c(F)cc(Br)cc2[nH]1 46356749 ZEVUBHQAZBGROS-JTQLQIEISA-N 376.229 4.088 0 40 GIAB O=C(Nc1nnc(-c2ccco2)o1)c1nc(-c2ccccc2)n2c1CCCCC2 57789016 JIPFENMJHMWTSW-UHFFFAOYSA-N 389.415 4.172 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NCCNc1ncccc1C(F)(F)F 59850008 TXWOOLIWXKEBIE-UHFFFAOYSA-N 392.208 4.178 0 40 GIAB COc1ccc(-n2c(SCc3ccccn3)nc3ccsc3c2=O)cc1 71327676 MMQHTGWINCETGD-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB CC(=O)N1CCCCC[C@H]1C1CCN(Cc2ccccc2Br)CC1 71889331 AECDAUPPFXJJKP-FQEVSTJZSA-N 393.369 4.452 0 40 GIAB Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1ccc(-c2nc3ccccc3s2)o1 72297318 WDKVOSVOVVSPRB-GFCCVEGCSA-N 394.500 4.268 0 40 GIAB CCc1nnc(Nc2cncc([C@H]3CCCN3Cc3ccc(F)cc3)n2)s1 72376220 UCOJIOPCYULWER-MRXNPFEDSA-N 384.484 4.110 0 40 GIAB NC(=O)c1ccc2oc(-c3ccc(Br)cc3Br)nc2c1 73638274 JJBKTVWSJNMVAD-UHFFFAOYSA-N 396.038 4.119 0 40 GIAB COc1nc(C(=O)Nc2ccc(Oc3ncccn3)cc2C)cc2ccccc12 84093331 YCGYIWOIDUEEEQ-UHFFFAOYSA-N 386.411 4.386 0 40 GIAB CCCN(C)C[C@H]1CCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1 92187823 OZXOGZRFUUBDSN-MRXNPFEDSA-N 389.931 4.030 0 40 GIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(C(=O)O)cc1 95481898 XJMGUUGYZZWXLR-UHFFFAOYSA-N 385.807 4.050 0 40 GIAB O=C(Nc1ccc(Cl)cn1)c1ccccc1NC(=O)[C@H]1COc2ccccc21 95959135 NMAPTBRQGKVVEX-INIZCTEOSA-N 393.830 4.102 0 40 GIAB CCOCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(F)ccc21 100873459 LUSKYKNYQJVCSO-UZYVYHOESA-N 378.856 4.273 0 40 GIAB CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2/c1=N\Nc1ccccc1 101302904 ACLWSDSNHWMYGX-UQQQWYQISA-N 394.324 4.402 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)sc1-c1ccc(F)cc1 102235756 NVZZPYFTAREGRL-UHFFFAOYSA-N 382.416 4.446 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1cccc(C)c1 175351373 PKRLVAIRVPDILC-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccnc2)C(=O)O)o1 213373129 JJPWBZCYXRNXLX-AUWJEWJLSA-N 389.820 4.011 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219566003 SOBTWZPPKDJCLB-QZTJIDSGSA-N 399.487 4.280 0 40 GIAB O=C(NCc1nc(-c2cccc(Br)c2)no1)c1cc2ccccc2o1 219950381 CYDZDEIZKIQADW-UHFFFAOYSA-N 398.216 4.175 0 40 GIAB CCCSc1nnc(NC(=O)C2CCN(Cc3ccccc3C)CC2)s1 222582563 KDTJNDBQYNGTLT-UHFFFAOYSA-N 390.578 4.199 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n1Cc1ccccc1 222736626 HYWCCZGDPOFQJR-SFTDATJTSA-N 376.529 4.151 0 40 GIAB COc1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 222908653 IFDJHWKVRIZHLN-UHFFFAOYSA-N 386.923 4.247 0 40 GIAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC 223052792 KWNMYQSVWIUYEF-JOCHJYFZSA-N 380.532 4.343 0 40 GIAB CC(C)Sc1nnc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1 223097478 IKFTXRQADJZHCV-UHFFFAOYSA-N 398.362 4.287 0 40 GIAB CC(C)Sc1nnc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)s1 223494374 NNESBMROBJNBGI-UHFFFAOYSA-N 394.541 4.028 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 224623455 AJVMOWHZHIZBKC-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224669392 VTRLNZSUKHMWJO-IBGZPJMESA-N 398.572 4.421 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 224896060 QRLZXISEHDITEB-UHFFFAOYSA-N 381.759 4.048 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2ccccc2OC)cc1Cl 225313267 PSZJLTPUYBQIAH-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c(C)c1 225591825 LSGCZUPELNSDDE-UHFFFAOYSA-N 399.468 4.134 0 40 GIAB O=C(Cc1cccc2ccccc12)NC[C@](O)(c1ccoc1)c1cccs1 253473790 YKYOESGIQJDUFV-QFIPXVFZSA-N 377.465 4.089 0 40 GIAB Cc1oc(C2CC2)cc1C(=O)NC[C@H]1CC[C@H](c2nn(C)c3ncccc32)CC1 257202850 ANROAAAZWGITDO-JCNLHEQBSA-N 392.503 4.451 0 40 GIAB Cc1ncoc1C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4)OCC[C@@]31C2 257228834 FVLMFPMYBXTCCQ-ZIVVNCDHSA-N 380.488 4.295 0 40 GIAB CCCOc1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1 408589001 XSXKXAZVBYXTCT-UHFFFAOYSA-N 377.234 4.278 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 408625594 YSRCHEAHCFQDJG-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB CCOc1ccc(NCc2cc(I)c(O)c(OC)c2)cc1 409119558 SVLNPUROUXKPLO-UHFFFAOYSA-N 399.228 4.016 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)cc1 409179812 NSFLPXAZLFPVKQ-MHWRWJLKSA-N 386.498 4.294 0 40 GIAB CCn1ccnc1[C@H]1CCCCN1C(=O)c1ccc(Oc2ccccc2)cn1 555951472 YTXVGELOZIHNDL-HXUWFJFHSA-N 376.460 4.458 0 40 GIAB CC(C)C(=O)Nc1cc(C(=O)NCCCc2cccc(C(F)(F)F)c2)ccn1 562767739 YBQQMUIXBUOUOC-UHFFFAOYSA-N 393.409 4.058 0 40 GIAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 562971567 IVKYAIONZKPNNA-QGTPRVQTSA-N 377.444 4.193 0 40 GIAB FC(F)(F)c1ccc(-c2noc(CN3CCC[C@@H]3[C@@H]3CCCOC3)n2)cc1 563066582 VRXYFGFIYSDJGS-GDBMZVCRSA-N 381.398 4.146 0 40 GIAB Cc1cc2ncc(C(=O)N3CCC([C@@H](F)c4ccccc4F)CC3)c(C)n2n1 570471013 VGABEDGWVKCMLN-HXUWFJFHSA-N 384.430 4.048 0 40 GIAB CCN(CC)C(=O)COc1cccc(N[C@H]2CCc3c2ccc(OC)c3F)c1 585083704 VEMKWCARNQYZAV-IBGZPJMESA-N 386.467 4.181 0 40 GIAB CC(C)c1cc(N(C)Cc2cccc(NS(=O)(=O)c3ccccc3)c2)ncn1 599877932 JSFZISZPZXCXCQ-UHFFFAOYSA-N 396.516 4.037 0 40 GIAB O=C(NCc1nccnc1-c1ccncc1)NC(c1ccccc1)c1ccccc1 606440527 RFNFHOWGAMDBFR-UHFFFAOYSA-N 395.466 4.127 0 40 GIAB CC[C@@H](NC(=O)Nc1nc(Cc2ccc(F)cc2)no1)c1ccc(F)cc1F 1562880177 LVROXSUQNGMFPD-MRXNPFEDSA-N 390.365 4.351 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc(Cl)cc1Cl 802912 BULLRDKDKPEAKO-UHFFFAOYSA-N 385.250 4.423 0 40 GIAB COc1ccc(CCNC(=O)C2c3ccccc3Oc3ccccc32)cc1OC 995160 AFRYZAPREJOMMY-UHFFFAOYSA-N 389.451 4.300 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 1095591 AJJHBECTCSNYJH-FPYGCLRLSA-N 377.271 4.482 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1 1364545 ZBRCEJSLABUIKZ-UHFFFAOYSA-N 378.501 4.243 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@@H](c2ccccc2)[C@@H]1N1CCCCC1 2333264 OFTBNUXVIVMQLV-MOPGFXCFSA-N 385.305 4.388 0 40 GIAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)c3ccc4c(c3)OCCO4)sc2n1 2351997 ZCOGSRUIJNHHDF-UHFFFAOYSA-N 394.374 4.208 0 40 GIAB CCCCNS(=O)(=O)c1cc(-c2nnc(Cl)c3ccccc23)ccc1C 2522299 PJTNGFXQIFGNBC-UHFFFAOYSA-N 389.908 4.337 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCCc1ccccc1 2657613 AYBRJWJZINRIJG-VAWYXSNFSA-N 391.389 4.011 0 40 GIAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(C)=O)CC2 2980066 LVMICSXQSOTYHL-OAQYLSRUSA-N 383.488 4.352 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(F)cc1 3216976 SDYZHACEXLMMBU-UHFFFAOYSA-N 378.403 4.048 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)c1ccccc1 3363108 VBQRSKLOIJCZMV-UHFFFAOYSA-N 390.443 4.443 0 40 GIAB Cc1ccc(O)c(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 3953616 GYRANDKCPZCSAE-UHFFFAOYSA-N 397.645 4.443 0 40 GIAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccccc32)cc1 4263982 SEQMHHWIPXAEDN-ZJSXRUAMSA-N 397.434 4.044 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCC2 5015918 ATHQKVFNTYHIAL-MRVPVSSYSA-N 399.299 4.049 0 40 GIAB CC1(C)Cc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)cc2)N3)CO1 5026027 TWALZCCEBJQDCU-CQSZACIVSA-N 393.306 4.216 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)CC2=O)c1C 6084911 NZUKBIWEBWSBEU-KEAGSLSDSA-N 394.559 4.377 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1cccs1 6383330 LBGUBLMLSSVKHW-AWEZNQCLSA-N 398.509 4.140 0 40 GIAB COc1ccc(-c2nnc(SC[C@H]3CCCO3)n2CCc2ccccc2)cc1 6509570 WULKDMSTCIVLSE-HXUWFJFHSA-N 395.528 4.468 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(Nc3ccccc3F)s2)[C@@H]1C 6789471 DCGIUIZBOQWUAK-YRGRVCCFSA-N 394.541 4.454 0 40 GIAB O=c1c2nccnc2nc(SCc2ccccc2Cl)n1Cc1ccccc1 6818530 SUSJUARGQQNPJR-UHFFFAOYSA-N 394.887 4.181 0 40 GIAB C[C@H](SCc1ccc(Cl)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026006 SYSINNOSIZNOBM-LBPRGKRZSA-N 383.922 4.216 0 40 GIAB C[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(-n2ccnc2)cc1 7050216 FNXIIEACBBJIDB-GFCCVEGCSA-N 396.299 4.219 0 40 GIAB CCn1c(COc2ccc(OC)cc2)nnc1SCCOc1ccccc1 7341918 OIBARBNMEXYVRC-UHFFFAOYSA-N 385.489 4.057 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)O)o1 7342657 IEXXNZVXNDJBKP-ATVHPVEESA-N 382.441 4.429 0 40 GIAB O=C(CN1CCc2ccccc21)Nc1ccccc1C(=O)Nc1ccc(F)cc1 7348641 OWSKLVVYWMCJGQ-UHFFFAOYSA-N 389.430 4.079 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CSCc2cccs2)c(C)c1 7525481 NIGKHXFSOCECHE-UHFFFAOYSA-N 376.547 4.004 0 40 GIAB O=C(COc1cccc2ccccc12)NCc1nc(-c2ccc(Cl)cc2)no1 7759285 WKXSTFPEIYPPKB-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 7798846 ZRXCPPCZDKKSPL-UHFFFAOYSA-N 389.484 4.440 0 40 GIAB O=C1N[C@@H](c2cn(Cc3ccccc3)nc2-c2ccccc2)Nc2ccccc21 8192936 WNVYHNLMTZRPBF-QHCPKHFHSA-N 380.451 4.453 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(COc2ccccc2)cc1 8315823 NHFKVRZIBDUZSG-UHFFFAOYSA-N 392.430 4.115 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(F)c1 8480512 BQQZTBDHYCTTRU-CVEARBPZSA-N 385.483 4.237 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(OC(C)C)cc1 8570361 IZNSLRLWTPYTHR-UHFFFAOYSA-N 395.459 4.195 0 40 GIAB CCOc1cccc(NC(=O)COc2ccc(CC)cc2Br)c1 9816687 SSGDZJPNLHPLHJ-UHFFFAOYSA-N 378.266 4.428 0 40 GIAB COC(=O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21 11667505 PZOKWRSTYRKJTR-UHFFFAOYSA-N 376.865 4.034 0 40 GIAB COc1ccc(C2(NC(=O)CCn3cnc4ccccc43)CCCCC2)cc1 12117314 CAQRMQAPNLHVOY-UHFFFAOYSA-N 377.488 4.411 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 12183358 AYHAEPGWFHROQG-MAUKXSAKSA-N 393.503 4.147 0 40 GIAB O[C@H](CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 12292429 WTWJMEWIEGPURL-GOSISDBHSA-N 399.840 4.376 0 40 GIAB C[C@H]1CN(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@@H](C)O1 12421487 PIGXXTGSOQVEQT-ZIFCJYIRSA-N 377.569 4.131 0 40 GIAB CS(=O)(=O)N1CCc2cc(C(=O)c3cc4c(ccc5ccccc54)o3)ccc21 12756180 OAYHQMGWCPJQHK-UHFFFAOYSA-N 391.448 4.139 0 40 GIAB Cc1cc(C(=O)Nc2ccc(F)c(F)c2)c2cnn(Cc3cccs3)c2n1 12849763 WOXYLNZPFGAUCE-UHFFFAOYSA-N 384.411 4.380 0 40 GIAB CN(CCC(=O)Nc1cccc(F)c1)CC(=O)Nc1c(Cl)cccc1Cl 12938233 UBTUNYYHAOBPNZ-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(-c2nccs2)cc1 12973348 BZPXOZOHXVZWRQ-UHFFFAOYSA-N 382.441 4.039 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2csc(-c3ccc(F)cc3)n2)c1 12983627 ZAZNSHFJNKOPPO-LBPRGKRZSA-N 386.448 4.457 0 40 GIAB COc1ccccc1[C@H]1[C@@H](C(=O)NCC2CC2)CCC(=O)N1c1ccc(C)cc1 13012992 UUWMAOAVTBAOPB-REWPJTCUSA-N 392.499 4.014 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 13016881 YISQSSCITXEBRB-GOSISDBHSA-N 378.394 4.027 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1 13131983 ZKLQIEODAMLDSR-HZPDHXFCSA-N 390.274 4.322 0 40 GIAB COc1ccc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1OC 13690993 XZDGLSABFXQODF-UHFFFAOYSA-N 377.429 4.018 0 40 GIAB CCn1nc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1C 13703039 YOMZXNYBENRZKQ-UHFFFAOYSA-N 399.564 4.036 0 40 GIAB CCc1ccc(Cn2nccc2NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1 14198638 JFOCTYZMTOUCSA-UHFFFAOYSA-N 388.475 4.072 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3F)ccc2C)cc1 15422194 RUTRZWRIWJFVTQ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB C[C@H](NC(=O)c1cccc(I)c1)c1ccc(F)cc1F 15694268 WEECQGHSHIWECN-VIFPVBQESA-N 387.167 4.060 0 40 GIAB Cc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)c(Br)c1 18191339 FMWBLJKLOZRTQZ-FNORWQNLSA-N 381.320 4.345 0 40 GIAB O=C(COc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1 18241746 OYAGMLKRHLMQBW-OALUTQOASA-N 395.842 4.057 0 40 GIAB Cc1ccc2nc([C@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)o3)[nH]c2c1 19221495 YPFKRLXMXQUVCU-LJQANCHMSA-N 389.459 4.077 0 40 GIAB O=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(CC3CC3)CC[C@H]21 19347722 JVONNRRLNVKCLF-SFHLNBCPSA-N 384.520 4.227 0 40 GIAB CCc1onc(C)c1-c1nc(NCc2ccccc2C)ncc1-c1cnccn1 19521176 NIXKMVMFJCGLAC-UHFFFAOYSA-N 386.459 4.380 0 40 GIAB Cc1oc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1CN1CCCC1 19582530 NAVYFCZAZWTBSC-UHFFFAOYSA-N 381.501 4.483 0 40 GIAB COc1cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)ccc1-n1nc(C)cc1C 19655151 AXNTWURYRCBQAI-OAHLLOKOSA-N 383.423 4.043 0 40 GIAB COC(C)(C)C(=O)N1CCC(c2cc(Cc3ccc(C)cc3)cc(C)n2)CC1 19687108 UJHFAAWBNWKOGJ-UHFFFAOYSA-N 380.532 4.420 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC 20489687 VPPPQXODWKGUPE-AWEZNQCLSA-N 377.868 4.058 0 40 GIAB Cc1ccc(CC(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1 27597128 JQQHGNXAXJCPBV-UHFFFAOYSA-N 388.423 4.157 0 40 GIAB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 27631143 XJJBIDDTIZKCAO-MKGNOECXSA-N 382.500 4.370 0 40 GIAB biogenic,in-vitro COc1cc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c(OC)cc1Cl 27970824 WWYQSXIMORKMTR-UHFFFAOYSA-N 399.878 4.471 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1c(C)cccc1C 31903372 TYCMNRYTIHPDIU-NRFANRHFSA-N 377.488 4.416 0 40 GIAB Cc1cccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3cccc(Cl)c32)c1C 32095673 ZLKFWABARAZJRU-OAQYLSRUSA-N 392.846 4.372 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NC(=O)c2ccco2)s1 32098315 HKJIKCJIMZFOMH-UHFFFAOYSA-N 396.877 4.356 0 40 GIAB COc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccccc2OC)c2ccccc2)cc1 32718926 UQOVJZDWPCKXKZ-SBUREZEXSA-N 390.483 4.410 0 40 GIAB O=C(O)CC1(CC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)CCCCC1 32771987 OGHIXIAYZVXHHH-UHFFFAOYSA-N 392.883 4.221 0 40 GIAB CCc1ccc([C@@H](NC(=O)CCN2CCSC2=O)c2cccc(F)c2)cc1 32787609 JLTCGWGWNZUJRS-HXUWFJFHSA-N 386.492 4.153 0 40 GIAB Cc1ccc(CSCCNC(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1 32809237 XOAXFNFSVVZNDU-FQEVSTJZSA-N 394.544 4.051 0 40 GIAB COc1ccccc1NC(=O)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 35597715 HWPJKCSOXATKJW-UHFFFAOYSA-N 396.422 4.296 0 40 GIAB C[C@H](NC(=O)Nc1cc(Br)ccc1Br)c1ccncc1 40104715 HGOJBQDEWYYXKO-VIFPVBQESA-N 399.086 4.489 0 40 GIAB O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128452 BEYZJKCBNVIIJF-NSHDSACASA-N 385.336 4.234 0 40 GIAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1Cl 44005426 AIQCNDZMDUIUAD-UHFFFAOYSA-N 389.858 4.153 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)C1 45887728 OMKXKJRWROYXQG-SNVBAGLBSA-N 391.210 4.239 0 40 GIAB COc1ccc(COc2ccc3ccc(=O)oc3c2)c(Br)c1OC 54901752 OHMVHLLGDRHAMS-UHFFFAOYSA-N 391.217 4.152 0 40 GIAB C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1nc(-c2ccc(F)cc2)no1 58175119 FCUDSWHBDNIPDD-ZDUSSCGKSA-N 378.407 4.167 0 40 GIAB CC(C)(CNC(=O)OC(C)(C)C)NC(=O)Nc1cc(Cl)ccc1Cl 72288946 DDBMDORYXHDPRG-UHFFFAOYSA-N 376.284 4.418 0 40 GIAB COc1cc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc(OC)c1 77191466 XZMXKVGVEQKEQY-UHFFFAOYSA-N 391.458 4.411 0 40 GIAB O=C(O)c1ccc(Nc2ccnc3ccc(I)cc23)cc1 78401458 AWOLLHCVOJHLED-UHFFFAOYSA-N 390.180 4.281 0 40 GIAB CCN(CC)CCN(CCC(F)(F)F)c1cnc2cc(F)c(F)cc2n1 89968986 NDBXBQFYHKQESL-UHFFFAOYSA-N 376.373 4.009 0 40 GIAB O=S(=O)(Nc1ccc(Cl)cc1F)c1ccc(Br)c(F)c1 95067917 KHXCUWQXGXEAIW-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB O=C(Nc1cc(-c2ccccc2)ns1)[C@@H]1CCCN1C(=O)c1cccs1 95398634 CUZJEZVJLMXVPL-HNNXBMFYSA-N 383.498 4.115 0 40 GIAB COc1ccc(-c2nc(COC(=O)[C@H](C)CSCc3ccccc3)no2)cc1 95430946 KVGUCMKYCVCLLZ-OAHLLOKOSA-N 398.484 4.358 0 40 GIAB CCc1sc(C(=O)N2CCC[C@H](c3n[nH]c(-c4ccccc4)n3)C2)cc1C 95993293 XSMWBQRXHZGKPN-INIZCTEOSA-N 380.517 4.424 0 40 GIAB COc1cccc(/C=C\C(=O)N[C@H](c2ccc(OC)c(OC)c2)C(F)(F)F)c1 96130210 XZMZTBPBIWFXHG-JNLAIUADSA-N 395.377 4.145 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1oc(-c2ccccc2)nc1C 174033431 PAJBLBWFDIRRDE-UHFFFAOYSA-N 376.412 4.030 0 40 GIAB O=C(NCc1ccc(F)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 189097885 DPSANSQLCZXYRN-UHFFFAOYSA-N 378.850 4.147 0 40 GIAB CCCCCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O 217587798 CPPHUMJARYPUBT-UHFFFAOYSA-N 394.537 4.156 0 40 GIAB CN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccccc1C(C)(C)C 222803550 ORZCEJKTWFXMSS-UHFFFAOYSA-N 385.489 4.133 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCN3CCCC3)cc2)CCC[C@H](C)C1 225662717 JVPXZYWMGZMCGG-WMZHIEFXSA-N 388.552 4.475 0 40 GIAB Fc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)cc1F 225833320 DWQPOLHEFRJNCX-UHFFFAOYSA-N 380.807 4.155 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1 408595271 UQDYYOJPZNQCLL-UHFFFAOYSA-N 393.534 4.083 0 40 GIAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3O)nc2c1 408625575 DWYPHBRBQPVZOH-UHFFFAOYSA-N 383.473 4.232 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c(OC)c1 408801924 XBOSOLFRYAKUIK-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB CC(C)[C@H]1N(C(=O)NCc2cccc(-c3ccccn3)c2)CC12CCOCC2 560834338 IDQUHXYQFYFANH-OAQYLSRUSA-N 379.504 4.095 0 40 GIAB O=C(NCc1cncc(-c2ccco2)c1)Nc1nc(-c2ccccn2)cs1 575618440 NADBXMFBTBYZSZ-UHFFFAOYSA-N 377.429 4.182 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1ccc(C(F)(F)F)nc1 675008144 DTBGFEHUQYPIMK-GFCCVEGCSA-N 398.431 4.354 0 40 GIAB O=C(Nc1ccc(-n2ccc(O)n2)cc1)C1(c2ccc(C(F)(F)F)cc2)CC1 1648014706 TUZKXBWFTYDPPF-UHFFFAOYSA-N 387.361 4.267 0 40 GIAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(O)cc1 787014 AWBSRLLBOZRIKK-UHFFFAOYSA-N 390.468 4.072 0 40 GIAB CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O 797317 ZVRWOOGSABGKCS-UHFFFAOYSA-N 378.211 4.359 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1 825437 FGDWAZUALJTNEJ-UHFFFAOYSA-N 383.835 4.263 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)c1 894664 IDYRPIGLYJWZKQ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COc1ccc2cc(C)c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc2c1 932991 JDMBLXHMWKBTIW-UHFFFAOYSA-N 395.484 4.241 0 40 GIAB O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 938225 WZZMAAYXMSOGAC-UHFFFAOYSA-N 397.645 4.130 0 40 GIAB O=C(Nc1ccccc1)N1CC(=O)N(OCc2ccccc2)[C@H]1c1ccccc1 1083113 SKRVEFHHUUXGNQ-QFIPXVFZSA-N 387.439 4.193 0 40 GIAB Cc1c(Cl)ccc2c1NC(=O)[C@]2(O)[C@H](C(=O)c1ccccc1)c1ccccc1 1624386 WTTVOLUUKVXFHM-WMZHIEFXSA-N 391.854 4.455 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2621461 JYMMQDGUSYEELH-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB COc1cc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC 3380328 YNTOGQLUYIKTMW-UHFFFAOYSA-N 383.366 4.303 0 40 GIAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1sc2ccccc2c1Cl 3564755 HHHBSMGTPUNOMR-UHFFFAOYSA-N 385.828 4.008 0 40 GIAB C[C@@H](Nc1nc(N2CCOCC2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 4269399 SSRLDXKOPBVFDR-NXTQRVMMSA-N 392.547 4.483 0 40 GIAB O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2cccc(O)c2)on1 4881091 UOBGHDUBAXYCDP-UHFFFAOYSA-N 395.159 4.340 0 40 GIAB Cc1cc(NC(=O)c2cccn(Cc3ccccc3)c2=O)ccc1Br 4940315 RESZZHQITWLXDR-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@@H](c2ccc(F)cc2)NC(=S)N1 4953349 NNVRKSIQQRAFLG-QGZVFWFLSA-N 389.883 4.219 0 40 GIAB CCOc1ccc(C2=Nn3c(nnc3-c3cccc(OCC)c3)SC2)cc1 5025792 GUPNCQVUFGCCOC-UHFFFAOYSA-N 380.473 4.101 0 40 GIAB O=C1C(=O)N(CN2N=C(c3cccs3)C[C@@H]2c2cccs2)c2ccccc21 5424616 AGDROBWXIRWCCH-MRXNPFEDSA-N 393.493 4.148 0 40 GIAB C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C[C@H](C)O1 5523437 ZFWJYFSQAUNUIP-HOTGVXAUSA-N 395.890 4.442 0 40 GIAB C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)Nc1ccccc1F 6099321 QRSNRZDPKMXBLR-QMMMGPOBSA-N 385.251 4.295 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1=O 6323960 WRBCRMFMDLFBSB-MHWRWJLKSA-N 388.401 4.310 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1CC(C)C 6327434 JJNUTTPPABOJMC-UHFFFAOYSA-N 396.516 4.341 0 40 GIAB CCOc1ccc2nc(NC(=O)/C=C/c3cc(OC)ccc3OC)sc2c1 6560639 DQUPYAZUMAPBKZ-BJMVGYQFSA-N 384.457 4.364 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(N)=S)cc1 6911555 DNFCHNPCKCWREO-VIFPVBQESA-N 384.288 4.055 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 6988638 OSUOFZCTIZNTLP-UHFFFAOYSA-N 395.459 4.413 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1C 7086355 LEUXPQYSPQCEIK-UHFFFAOYSA-N 377.824 4.006 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nc(-c2ccc(C)cc2)n[nH]1)c1ccccc1 7113707 YTTQGKXWPPWRJP-SFHVURJKSA-N 380.517 4.482 0 40 GIAB CC(C)N(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)C(C)C 7204127 RVIVHVQBGFBJLQ-LBPRGKRZSA-N 392.594 4.278 0 40 GIAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCCc1ccccc1 7540155 CJKZAWXCEWVWQZ-UHFFFAOYSA-N 391.467 4.305 0 40 GIAB O=C(COc1ccc(Cl)c2cccnc12)Nc1ccc2c(c1)OCCCO2 7612210 NITZMXNNSFJZEQ-UHFFFAOYSA-N 384.819 4.067 0 40 GIAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Oc2ccccc2)c1 7842397 CNGCZLQHUIIYLK-UHFFFAOYSA-N 394.496 4.319 0 40 GIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1n[nH]c(=O)c2ccccc12 7987708 KDWNQSATHQCXMU-UHFFFAOYSA-N 393.830 4.109 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(Cl)ccn1 8012852 PUQQLYIZNVAZIW-GOSISDBHSA-N 376.847 4.325 0 40 GIAB COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccccc2C(=O)O)o1 8169272 XFIIWIZHEQXKOB-OWBHPGMISA-N 388.379 4.199 0 40 GIAB CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ccc(Cl)cc3)ccc21 8203213 HSKWMBTXGBUSPG-UHFFFAOYSA-N 389.908 4.227 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(C2CC2)nn1-c1ccccc1 8312394 CILVHRXUCZQDFQ-UHFFFAOYSA-N 386.455 4.129 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1cccc(C)c1 8413206 JBNKMRIFXXPSDZ-UHFFFAOYSA-N 396.487 4.020 0 40 GIAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1c[nH]c2ccccc12 8713721 RBNOQNBUDCKQRH-VXGBXAGGSA-N 394.452 4.029 0 40 GIAB O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1NCc1ccco1 8844607 KROJNQGWJMQKRD-UHFFFAOYSA-N 388.376 4.112 0 40 GIAB COc1ccccc1CN(C)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 9751064 HVFOSVZHKGKLMU-UHFFFAOYSA-N 393.814 4.188 0 40 GIAB COc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 10314586 CJZDPXZYPUCASI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O 11565892 KTEFMXPWSLVPKW-UHFFFAOYSA-N 391.489 4.406 0 40 GIAB COc1ccccc1C1(NC(=O)c2c(-c3ccncc3)noc2C)CCCC1 12197452 OXNHRWHFIPTDPI-UHFFFAOYSA-N 377.444 4.253 0 40 GIAB C[C@@H]1CN(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@@H](C)O1 12421486 PIGXXTGSOQVEQT-ZHALLVOQSA-N 377.569 4.131 0 40 GIAB CSCc1c(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)oc2ccccc12 13017092 MAFHNOACTFJRGA-NSHDSACASA-N 382.441 4.268 0 40 GIAB CCCOc1ccccc1C(=O)Nc1ccc(I)cc1 14036483 AIOWKDNLIYYDCT-UHFFFAOYSA-N 381.213 4.332 0 40 GIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(SC(F)(F)F)cc1 14482237 FYJQNTSOTQRSCT-UHFFFAOYSA-N 380.391 4.443 0 40 GIAB OCCCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 17200431 VKBIQQHMLNKSJM-UHFFFAOYSA-N 394.866 4.007 0 40 GIAB CCCCn1nnnc1COC(=O)/C=C/c1sc2ccccc2c1Cl 19298503 ZCCWTXFEYVRBRW-CMDGGOBGSA-N 376.869 4.098 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)N(Cc3ccccn3)C[C@@H]3CCCO3)c2c1 19664251 DXTSXXVERBFHHT-FQEVSTJZSA-N 391.515 4.238 0 40 GIAB Cc1nc2ccc(F)cc2cc1C(=O)Nc1nc(-c2cn(C)nc2C)cs1 19718108 NMCYQDZTXOVLDM-UHFFFAOYSA-N 381.436 4.100 0 40 GIAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc2N(C)C1=O 19796655 PYRMAGQHPRFJTN-LBPRGKRZSA-N 385.489 4.073 0 40 GIAB Cc1ccc(C)c(Oc2cc(-n3ncc(Cl)c(Cl)c3=O)nc(C)n2)c1 19910129 CYVLMRJLAAVZHZ-UHFFFAOYSA-N 377.231 4.047 0 40 GIAB CCOc1ccc(Nc2nccc(-c3cnc(N4CCCCC4)nc3C)n2)cc1 19960321 DSDGYICNCDGDOX-UHFFFAOYSA-N 390.491 4.375 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C2Nc3ccccc3N2[C@H]1c1ccccn1 20726251 XCGHBESQMSAZHG-QFIPXVFZSA-N 396.450 4.399 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C5CCCCC5)CC4)[C@H]3C=C12 20755874 DUGACSPHBUDFSB-SWXWDQRWSA-N 398.591 4.171 0 40 GIAB biogenic COc1ccc(-c2n[nH]c(SCc3cc(=O)c4c(C)ccc(C)c4[nH]3)n2)cc1 21098889 FYKUSRJBEFMWOD-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)OCc2sc3ccccc3c2Cl)c1 21837737 SEUORMFSMSAZRC-UHFFFAOYSA-N 380.874 4.315 0 40 GIAB Cc1c(C(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12 22064246 OALNIMKPYAHLLK-UHFFFAOYSA-N 385.217 4.103 0 40 GIAB Cn1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c2ccccc21 22234168 RGPMSJNHKKXDQF-UHFFFAOYSA-N 380.753 4.463 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)Nc3ccc(C)cc3)cc21 22504094 HHEYEZFWQHWFOH-UHFFFAOYSA-N 387.505 4.131 0 40 GIAB Cc1ccc2nc(COC(=O)c3ccc(OCc4cscn4)cc3)cn2c1 23038190 AMXAKYXHHNMEIG-UHFFFAOYSA-N 379.441 4.035 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCCC1 23075922 JRWYXZHEYAWDJT-GOSISDBHSA-N 396.984 4.421 0 40 GIAB C[C@H]1Oc2c(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cccc2[C@H]1C 23990275 JFZMUERXJQQGAO-UONOGXRCSA-N 390.936 4.244 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)N1CCC[C@@H](C(F)(F)F)C1 24184126 XTRZQTCUEDPUFP-CYBMUJFWSA-N 379.382 4.248 0 40 GIAB COc1ccc(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)cc1 28574407 SCICVRUUTCXNEE-UHFFFAOYSA-N 375.350 4.211 0 40 GIAB COCC[C@@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O 28641137 UOGBJRPKRSUJRU-KRWDZBQOSA-N 395.927 4.077 0 40 GIAB COc1ccc(-c2nnc([C@H](C)OC(=O)C3C4CC5CC(C4)CC3C5)o2)cc1 32745102 GTZFIJHYNXSOMV-RWBCNSPNSA-N 382.460 4.422 0 40 GIAB COc1cc(C(=O)OCc2noc(C(C)(C)C)n2)ccc1OCc1ccccc1 32928632 OJPTWUQZAVZGDT-UHFFFAOYSA-N 396.443 4.312 0 40 GIAB CCOc1cccc(CNC(=O)c2sc3ncccc3c2-n2cccc2)c1 33297993 VFRRATFTKPQNNG-UHFFFAOYSA-N 377.469 4.416 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1 39975935 OEIONQRVPBOPIE-UHFFFAOYSA-N 397.496 4.294 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N(C)[C@H](C)c2ccc(F)cc2)CC1 40103951 NGZSPROYOOUMPZ-QGZVFWFLSA-N 384.499 4.193 0 40 GIAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 40117476 FEECFWRHVJLSCB-WIYYLYMNSA-N 398.478 4.319 0 40 GIAB CNC(=O)COc1ccc(/C=C(\Cl)c2nc3ccccc3s2)cc1OC 40139789 ACNQSFOHVPRIRW-LCYFTJDESA-N 388.876 4.167 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)cc1 40140887 QWWZSMBGHJTNEL-UHFFFAOYSA-N 384.524 4.496 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1ccnc(-n2cncn2)c1 40156320 DSSPYYYBLYIUDP-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1CN1CCCCC1 43744354 NMJASIOPLDLLSA-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB CC(C)Oc1cccc(CNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1 44882601 KDCAHZJQWDARMP-FQEVSTJZSA-N 384.495 4.141 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NCc3ccc(OC4CCCC4)nc3)cc2c1 48289591 SEOCJEHTHFQANF-UHFFFAOYSA-N 375.472 4.498 0 40 GIAB O=C(/C=C/c1cccs1)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 49510855 JTXAZUXZLQAIRQ-BQYQJAHWSA-N 378.453 4.192 0 40 GIAB Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1 56146053 FNZIIOUZEZMKKF-UHFFFAOYSA-N 388.515 4.221 0 40 GIAB Cc1ccc(NC(=O)c2cc3c(C)nn(C)c3s2)c(OCC(F)(F)F)c1 56313414 XAYWVNHGDRIKBI-UHFFFAOYSA-N 383.395 4.445 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)[nH]n3)CC2)c1 57413347 ZADAKHCRSDSYJE-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB COc1cccc(N2CCN(Cc3nc(-c4ccc(C(C)C)cc4)no3)CC2)c1 58039284 NTMQHGIOTKZMAC-UHFFFAOYSA-N 392.503 4.191 0 40 GIAB CCO[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)C1 58045199 HFXQAECHWUEKLF-SFHVURJKSA-N 379.460 4.082 0 40 GIAB Cc1noc(C)c1[C@H](C)C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 65474868 JODMZIZNTYSIEY-LHSJRXKWSA-N 388.471 4.187 0 40 GIAB O=C(NCCc1ccccc1)N[C@@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1 77200397 IDTUFSLILBNHCT-WOJBJXKFSA-N 399.466 4.227 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C1 90760093 CQNXXURIGGLIOE-ULBIZVPJSA-N 376.537 4.281 0 40 GIAB CO[C@@H](c1ccc(F)cc1)[C@@H](C)NC(=O)c1cccc(-c2noc(C3CC3)n2)c1 95457863 DFZYXJRLFADVSA-BFUOFWGJSA-N 395.434 4.259 0 40 GIAB O=C1[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 102627432 JJHNBHCWOKZOGZ-QZCFVMSDSA-N 396.284 4.378 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 222682755 TXIDLPMBVHVTME-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccccc1CN1CCCCC1 224836828 BPPDSOMBSPDVSZ-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB COc1cccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c1OC 225046878 RMKUZYUEZHDVBL-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225092068 XZFKVEKQLLCTMF-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[C@@H](OC)C1)c1nc2cccnc2n1C(C)C 248028525 WTPIMVBSPBFFDA-BMFAXAFESA-N 386.540 4.421 0 40 GIAB CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1 248170985 SCLJWNBVZQGNIW-APHBMKBZSA-N 380.282 4.312 0 40 GIAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)OCCO5)OCC[C@@]31C2 257281511 OPOFVAXNQAKOIT-VISFHTIBSA-N 399.531 4.257 0 40 GIAB Cc1cccc(CN2C[C@@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@@H]3C2)c1 306136215 PNATYWRVLOVYEE-DENIHFKCSA-N 379.481 4.010 0 40 GIAB O=S1(=O)c2ccc(-c3cccs3)cc2[C@H]2CN(Cc3ccsc3)C[C@@H]21 306143936 YRGKKANZQLVBBM-APWZRJJASA-N 387.551 4.232 0 40 GIAB COc1ccc(C(=O)Oc2ccc(-c3ccccc3)nn2)cc1Br 408531702 WUZZMCWZYOFOHQ-UHFFFAOYSA-N 385.217 4.134 0 40 GIAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 408613104 ZHRIZBRRQLWUIP-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(I)cc2F)cc1 408623458 UKNGJPOBWBMUKH-UHFFFAOYSA-N 385.176 4.081 0 40 GIAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1O 409144188 NLDUEFZCXXBDOP-QGOAFFKASA-N 399.468 4.079 0 40 GIAB CC(C)C[C@@H](NCC(=O)N(C)CC(F)(F)F)c1cccc(C(F)(F)F)c1 538160347 TYJMLCSCYKPNGA-CQSZACIVSA-N 384.364 4.403 0 40 GIAB O=C(NC[C@H](c1ccco1)n1cccn1)C1c2ccccc2Oc2ccccc21 575614385 RHCFVRMSSMHWDP-GOSISDBHSA-N 385.423 4.120 0 40 GIAB COc1cc(OC)cc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1 1501039973 RBGGDNIHVFESNA-UHFFFAOYSA-N 398.513 4.303 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)N2CCC[C@]2(C)Cc2ccc(F)c(F)c2)cc1 1535450578 LVMULYJRZQZFIJ-HSZRJFAPSA-N 398.453 4.004 0 40 GIAB Cc1cccc2c1NCC[C@H]1CC[C@@H](CN(C(=O)c3ccccc3F)C2)N1C 2037946909 YLCOMNVZNJNIIB-MOPGFXCFSA-N 381.495 4.055 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@H](C)C2 687075 JHVNAGLFIMOUOR-AWEZNQCLSA-N 387.501 4.456 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccco2)cc1 892143 MWOGTNUDXWVSEG-UHFFFAOYSA-N 396.516 4.377 0 40 GIAB CCOC(=O)c1c(N)n(-c2cccc3c2CCCC3)c2nc3ccccc3nc12 3222218 BOLMQRDGSZRFSB-UHFFFAOYSA-N 386.455 4.211 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)NCC2CCCCC2)s1 3486964 YIDIXEYIFPLTJB-UHFFFAOYSA-N 392.550 4.079 0 40 GIAB Cc1[nH]c2cccc3c2c1CCN1C(=O)OC2(CC(C)(C)NC(C)(C)C2)[C@@]31C 4127008 MMIKFMRJOKJVDU-JOCHJYFZSA-N 381.520 4.379 0 40 GIAB COc1cc(C(=O)OCc2nc(-c3ccccc3C)no2)ccc1OCC(C)C 4333191 YIVUPERJYXTZNM-UHFFFAOYSA-N 396.443 4.445 0 40 GIAB COc1ccc(-c2nnc3sc(Cc4ccc(Cl)cc4)nn23)cc1OC 4511712 JMRUQXUCTLDYOB-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB C[C@H](NC(=S)NC(=O)Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4515237 UAGGOFIKSNWUAW-FCLDQCEHSA-N 390.980 4.478 0 40 GIAB COc1ccc(NC(=O)C[C@H](C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4690908 XFTIZUYPOKGTES-SCUMNGBJSA-N 384.520 4.135 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1 4816778 GWPWLRDRGBFBNY-RTBURBONSA-N 396.878 4.418 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(C)=O)cc1OCC 5099229 PQCVSWOFMJYIDW-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1 5099465 SXQQPINQHZSOGI-UHFFFAOYSA-N 380.488 4.202 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(F)c2)c1 5205224 IZMDUJLPGSYTJZ-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB CCn1c(SCC(=O)c2ccc(CCCNC(C)=O)cc2)nc2ccccc21 5267317 YWPJWSRCJQOBAH-UHFFFAOYSA-N 395.528 4.100 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nncn1-c1cccc(Cl)c1)c1ccccc1 5891691 CWSYTMAYXLGCJD-AWEZNQCLSA-N 386.908 4.454 0 40 GIAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 6376814 UGEQTFOHZBTLRB-YJBOKZPZSA-N 378.472 4.394 0 40 GIAB CCOC(=O)Nc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1 6831561 NKQWIUNLNGPISY-UHFFFAOYSA-N 378.428 4.314 0 40 GIAB O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1 7214281 UMQBCFKKPRQEAV-HXUWFJFHSA-N 394.471 4.417 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)c1C 7504788 HJPVWFFJACKXDG-UHFFFAOYSA-N 386.923 4.465 0 40 GIAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1cccc(Cl)c1 7616018 FEQHLHWVEJPIDW-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB C[C@H](OC(=O)c1ccccc1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 7645939 FBBHABFHQNDNLT-INIZCTEOSA-N 384.435 4.432 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@H](c2ccc(C)cc2)c2cccs2)cc1 7702432 YDJVVHAXZRNWQW-HXUWFJFHSA-N 385.510 4.327 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2ccccc2)[nH]n1 7774874 JIOUKROKUBLYBX-UHFFFAOYSA-N 398.470 4.314 0 40 GIAB Cc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 8281082 WCSIFHYRWSUIRC-UHFFFAOYSA-N 399.541 4.044 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(F)c1 8480501 BQQZTBDHYCTTRU-HZPDHXFCSA-N 385.483 4.237 0 40 GIAB COCCOCCCNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 8745694 LUMASUFSYUOMEP-UHFFFAOYSA-N 398.532 4.097 0 40 GIAB COc1cccc(NC(=O)c2c(N)c(C(=O)c3cccs3)n3ccccc23)c1 8844899 LIBWJFLWLMHYCP-UHFFFAOYSA-N 391.452 4.075 0 40 GIAB COc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1 9063381 NYNXHQMIZSCVSS-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)CC(C)C)c3cccc(C)c3)cc2c1 9158760 KEJRPGWVUZLDEP-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)N(CCC(N)=O)Cc2ccccc2)cc1 9457773 JRMGPZMDECMVNP-UHFFFAOYSA-N 396.531 4.047 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccc(F)cc4)nc3C2)c(OC)c1 9935336 LACJGBISHYUPEV-ZDUSSCGKSA-N 393.418 4.289 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(C(C)C)cc2)c1 12737961 KSJAAEJHXZEQBQ-UHFFFAOYSA-N 388.533 4.401 0 40 GIAB Cc1cc(C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)c2c(C)noc2n1 12912060 NYLAAWLHBPBRDQ-QGZVFWFLSA-N 398.532 4.104 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1 12912479 GMDSZLXODCYSTM-INIZCTEOSA-N 398.862 4.108 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716101 AZVPAWVODKIENW-IBGZPJMESA-N 388.533 4.104 0 40 GIAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1OC 14187378 QLDIJTACLZHOGO-HXUWFJFHSA-N 397.496 4.383 0 40 GIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N[C@H]1CCOc2ccccc21 14780412 MINIFDNOUDNITA-KRWDZBQOSA-N 384.382 4.192 0 40 GIAB CCOc1ccc(NC(=O)Cn2c(-c3nnc(CC)o3)cc3ccccc32)cc1 15881390 BREAGLZAJWRQJO-UHFFFAOYSA-N 390.443 4.291 0 40 GIAB O=C(Nc1ncc(Cc2ccccc2F)s1)c1ccccc1Cn1ccnc1 19349681 NBFPQSJHDPQDMY-UHFFFAOYSA-N 392.459 4.370 0 40 GIAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 19579569 OEWHKMDJIILQBQ-ZDUSSCGKSA-N 386.477 4.238 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2ccc(Cc3cccc(F)c3)cn2)o1 19688451 YNHZQQFJCMVNBS-FQEVSTJZSA-N 379.435 4.394 0 40 GIAB CC(C)n1nccc1C(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C 19712893 JYDBCCTYZUMSIU-XPNTWCBSSA-N 394.563 4.164 0 40 GIAB Cc1cc(C)n(CCCN(C)Cc2c(-c3ccc(F)cc3)nc3ccccn23)n1 19714086 OCEXCUIMGFWTIL-UHFFFAOYSA-N 391.494 4.476 0 40 GIAB Cc1cccc(N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)c1C 19908919 YSSLSXOLYWOORO-HSZRJFAPSA-N 390.527 4.019 0 40 GIAB Cn1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)c2cc(F)ccc21 20733809 CZNPDRVIXKGBDL-UHFFFAOYSA-N 389.308 4.413 0 40 GIAB O=C(NCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 22507597 QOPMIZINGUOUKH-UHFFFAOYSA-N 385.467 4.488 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCC(C)C 23132671 ZSHXJSPQEHBVSP-LJQANCHMSA-N 392.609 4.388 0 40 GIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2sc3ccccc3c2C)cc1 24278752 NRNIXAAXQKOQTB-HXUWFJFHSA-N 394.540 4.321 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)CSc2nc(-c3ccccc3)cs2)cc1 26040150 LJAZGIFPWWWYII-UHFFFAOYSA-N 389.523 4.189 0 40 GIAB C[C@@H](c1nc(-c2cccs2)no1)N1CCC(C(=O)Nc2ccccc2)CC1 26923885 LZKIGDVRTFWXAF-AWEZNQCLSA-N 382.489 4.210 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 29319919 LANYCHHSTHNTHR-UZLBHIALSA-N 396.922 4.483 0 40 GIAB Cc1noc2nc(-c3cccs3)cc(C(=O)NCCOc3ccc(F)cc3)c12 30481049 JUDFLTQRIDFWLA-UHFFFAOYSA-N 397.431 4.208 0 40 GIAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(-c2nnnn2C2CC2)cc1 30820215 SWDXGFLVDXEIGW-UHFFFAOYSA-N 399.454 4.091 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Br)cc2)cc1 30865007 UMJOGNQPAOPEMI-ZDUSSCGKSA-N 398.322 4.028 0 40 GIAB O=C(NC1CCCCCCC1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955478 LSVMDEPJEAPWDE-UHFFFAOYSA-N 396.535 4.178 0 40 GIAB CCOc1cc(C(=O)NC[C@@H](C)c2ccccc2)cc(Br)c1OC 32987990 DGIQGGTUAMSFHJ-CYBMUJFWSA-N 392.293 4.390 0 40 GIAB Cc1sc(=O)n(CC(=O)N(Cc2ccccc2)C(C)C)c1-c1ccc(F)cc1 40132377 CATKVWCWXJPSBW-UHFFFAOYSA-N 398.503 4.462 0 40 GIAB CCOc1ccc(SCC(=O)N2C[C@@H]3CCCN3Cc3ccccc32)cc1 40146322 QEVCUHIXYDPTLI-SFHVURJKSA-N 382.529 4.189 0 40 GIAB O=C(Nc1cccc(-c2cn3c(n2)CCCC3)c1)c1cc2ccccc2oc1=O 40156351 XPMFXTZQBKVEJO-UHFFFAOYSA-N 385.423 4.245 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(I)cc2)c1 40868551 WDOLMYGLGUTKKC-UHFFFAOYSA-N 395.240 4.234 0 40 GIAB CCSc1ccccc1C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 43983498 OHFYGDWNIGQDBA-UHFFFAOYSA-N 398.528 4.439 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2cc[nH]c2c1 47382383 YMSBEWZYJPFZCN-UHFFFAOYSA-N 389.377 4.076 0 40 GIAB FC(F)(F)Oc1ccccc1CN1CC(c2nc(-c3cccs3)no2)C1 49484457 IRPFHWSEYRCRPE-UHFFFAOYSA-N 381.379 4.296 0 40 GIAB COc1ccc(CCC(=O)N2CCCC[C@H]2c2nc3ccccc3n2C)cc1 54665695 BGHCXAJOTXPCKD-NRFANRHFSA-N 377.488 4.268 0 40 GIAB CCN(C(=O)NCCc1cc(OC)ccc1OC)[C@@H](C)c1cccc(OC)c1 54759744 GNHJCKIJLUDLCO-INIZCTEOSA-N 386.492 4.048 0 40 GIAB CC(C)(C)O[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 56963199 KTJFVDVILDHBPE-HXUWFJFHSA-N 397.471 4.184 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@H](c2ccccc2)C(C)C)cc1 57553803 RWULGGBRCWIMRY-QHCPKHFHSA-N 376.504 4.415 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 58157504 WPASUPUZHJUBHZ-INIZCTEOSA-N 391.437 4.163 0 40 GIAB Cc1ccccc1CN1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 58161789 JTXLQXNWQMWGFD-UHFFFAOYSA-N 386.421 4.279 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C 58432208 ZAKASKXJXLVQEY-BBRMVZONSA-N 393.325 4.266 0 40 GIAB COc1cc(NC(=O)Cc2cn(C(C)C)c3ccccc23)cc(OC)c1OC 72325409 MAKFYMMGPRFQIH-UHFFFAOYSA-N 382.460 4.429 0 40 GIAB biogenic Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(CCc3ccccc3)C2)n1 72345925 YGVOTNAVRQLMTM-LJQANCHMSA-N 376.479 4.287 0 40 GIAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccc4[nH]cnc4c3)n2)c1 72355864 PQZIJRVWLDCPHM-NRFANRHFSA-N 399.454 4.006 0 40 GIAB Cc1ccc2nc(N3CC(C(=O)Nc4cccc(OC(F)F)c4)C3)sc2c1 77101414 ULIWZJMBISNTOJ-UHFFFAOYSA-N 389.427 4.281 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1)c1cccc2ccccc12 84656352 HIJYWKBHRHTSBX-IERDGZPVSA-N 390.508 4.232 0 40 GIAB CC(C)Oc1cc(CN(CC(=O)Nc2cccc3c2N=S=N3)C2CC2)ccn1 89887979 ZOEWUYQDUMUUHJ-UHFFFAOYSA-N 397.504 4.198 0 40 GIAB O=S(=O)(Nc1ccccc1[C@@H](O)C(F)(F)F)c1cccc(C(F)(F)F)c1 95464663 GPCREVUYDJSCFW-CYBMUJFWSA-N 399.312 4.102 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(Cc3ccsc3)CC2)Oc2ccccc21 96053147 PJUBIRHBTMTABH-GOSISDBHSA-N 384.545 4.127 0 40 GIAB Cc1cc(NCc2ccccc2CN2CCN(c3ccccc3)CC2)nc(C)n1 96524732 CNTUIAZBJKXBDP-UHFFFAOYSA-N 387.531 4.028 0 40 GIAB CC(=O)N(c1nc(/C=C2/SC(=S)N=C2O)cs1)c1ccc(F)cc1F 96662807 OLRGDPYIDKTIOX-LFYBBSHMSA-N 397.453 4.435 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)N3C[C@H](C)C[C@H]3c3ccccc3F)cc2NC1=O 97010089 XUNILIKZDFNYTH-VBHSOAQHSA-N 383.423 4.160 0 40 GIAB CCc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1 98212844 JSTFXGRMLZUDDH-UHFFFAOYSA-N 392.478 4.177 0 40 GIAB CCNC(=O)[C@@]12CC[C@](C)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C 100920655 JLNZOZGQZBVCEI-RTBURBONSA-N 378.303 4.402 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)c(C)c1 102723275 XHLBOAOLNLRFDC-XPWALMASSA-N 398.462 4.355 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1ccc(C)cc1C 219534644 HHYNLUSCCVYFGQ-APWZRJJASA-N 383.488 4.498 0 40 GIAB COc1ccc(CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C 223016821 VMIKFXBLDOQKDN-UHFFFAOYSA-N 393.487 4.210 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223029685 FLRDSSHGEDPCBX-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB COc1cccc(CCCNS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 223209393 GVPKLARZWSVKOP-UHFFFAOYSA-N 391.533 4.047 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224097363 XWBLDPFSIRVBHW-FQEVSTJZSA-N 396.531 4.035 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1cccc2ccccc12 224299691 FVWVITPOYYBOPP-HXUWFJFHSA-N 391.467 4.336 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225097332 NLJIMARZOUZLKB-VQTJNVASSA-N 380.532 4.260 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccc(F)cc2)c(OC)c1 225614682 IVUMBZUABVDFOP-UHFFFAOYSA-N 394.537 4.453 0 40 GIAB CCOc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cccc(O)c3)C[C@@H]21 227486974 OYMDBNLUNMSBCM-REWPJTCUSA-N 387.439 4.428 0 40 GIAB COc1cccc([C@@H](NC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)c1 248146288 SOCHBSRLAPFMTI-NERFXCGQSA-N 391.511 4.232 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2ncccc2C)o1 257216804 CWDGVJAXRIMPOV-IBGZPJMESA-N 391.471 4.345 0 40 GIAB COc1ccc(C2(C(=O)N3CCC[C@H](c4cnccn4)C3)CCCCC2)cc1 257285328 PGQLITHPGIIQLD-SFHVURJKSA-N 379.504 4.093 0 40 GIAB Cc1noc(C)c1-c1cnc(CC[C@H]2CCCN2C(=O)c2cccc(F)c2)cn1 257297268 RGNVTSZXLVLWKB-LJQANCHMSA-N 394.450 4.125 0 40 GIAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(NC(C)=O)cc4)OCC[C@@]31C2 257312862 UPWGNZLMAJWHAF-CZRIRQFQSA-N 398.547 4.444 0 40 GIAB CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(OCC)c1 409033690 OTZWQXIMPOVSQS-AQTBWJFISA-N 382.485 4.088 0 40 GIAB COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3nc2O)c1Cl 514278453 IHUNAFAQPVUOOL-UHFFFAOYSA-N 398.271 4.443 0 40 GIAB Cc1cccc(C(NC(=O)c2cccc3c2oc(=O)n3C)c2cccc(C)c2)c1 533876556 UHIUVDXUQOHYEV-UHFFFAOYSA-N 386.451 4.268 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCc2cccc(O)c21 551479370 QHIJNQSBSPSUGJ-JPYJTQIMSA-N 383.451 4.204 0 40 GIAB O=S1(=O)CC[C@@H](N(Cc2ccccc2)C(c2ccccc2)c2ccccc2)C1 575420075 FHSIOCHJBWKQOJ-HSZRJFAPSA-N 391.536 4.465 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC[C@H](c1ccco1)c1cccs1 585147722 NVXGMGAYWUGMKE-MRXNPFEDSA-N 395.459 4.443 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccsc2)C1)c1cc(Br)ccc1Cl 618256702 KZZGBHZKIFNVPI-CYBMUJFWSA-N 399.741 4.168 0 40 GIAB Cc1cc(CNC(=O)N[C@H]2COc3c(F)cc(F)cc3C2)c2[nH]c(C)c(C)c2c1 1677704709 WIGFXXVLXPOBQZ-QGZVFWFLSA-N 399.441 4.174 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 802832 ROHOVTKXJLDNDF-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB O=C(Nc1cccc(Br)c1)c1cc2cc(Cl)ccc2oc1=O 841656 MVLRDKUHLXRSQF-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)o1)Nc1ccccc1 862980 VOEZKGBAKDXPQL-UHFFFAOYSA-N 377.425 4.326 0 40 GIAB O=C(Nc1cccc2ccccc12)c1cccc(OC(=S)N2CCOCC2)c1 870136 SFUUXMGSUWHYJF-UHFFFAOYSA-N 392.480 4.088 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc1 1514624 XLDBTKAOPAETOV-FQEVSTJZSA-N 386.492 4.369 0 40 GIAB COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 2320681 GBQIYZFDPQXIRD-CQSZACIVSA-N 388.514 4.216 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 4081742 YOWKGUXERKPEFS-YIFZBPKDSA-N 394.540 4.173 0 40 GIAB biogenic CC1(C)[C@@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3cccc(Cl)c3)nnc12 4130177 ZWHWHTNSCJCFPW-YJYMSZOUSA-N 388.924 4.431 0 40 GIAB CCOC(=O)c1sc(Nc2ccc(C)cc2)c(C(=O)NCc2ccco2)c1N 4882157 IGFBAYBGLROLOF-UHFFFAOYSA-N 399.472 4.082 0 40 GIAB O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccc(C(F)(F)F)c1 5168586 YOYJKNVUJAUPKN-UHFFFAOYSA-N 383.333 4.062 0 40 GIAB CCCCCSc1nc2ccccc2n1CC(=O)Nc1ccc(C(N)=O)cc1 5186971 ZDUINDXRDMDNQL-UHFFFAOYSA-N 396.516 4.056 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2ccccc2oc1=O 5214350 UCBRHSCRTAGUMO-UHFFFAOYSA-N 380.400 4.232 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(C)cc2)cc1OC 5256268 DDPZRUUGSDCQAE-JOCHJYFZSA-N 391.471 4.451 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1 5627539 MIZJTVNZOGXTPB-UHFFFAOYSA-N 393.512 4.448 0 40 GIAB C[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 5652880 GTOVWHRMVCOWEW-NSHDSACASA-N 397.258 4.116 0 40 GIAB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)c1 6022282 MHHAXMKPNCYLHQ-CPNJWEJPSA-N 379.437 4.171 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 6146668 JCSLJMVMYQKWQD-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCOc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1 6461105 IHJJVCIMSCLFDK-UHFFFAOYSA-N 390.439 4.355 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1Cl 6537971 BMIWNNPUUWTWJJ-UHFFFAOYSA-N 398.311 4.216 0 40 GIAB CN(C(=O)c1ccccc1C(=O)Nc1ccc2c(c1)OCO2)C1CCCCC1 6650759 NXZJTWGPLHTWDL-UHFFFAOYSA-N 380.444 4.072 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(C)cc3C)CC2=O)cc1 6880924 KROCJMRQWYTNFS-GOSISDBHSA-N 380.488 4.392 0 40 GIAB O=C(O)/C(=C/c1cc(Br)ccc1O)Sc1nc2ccccc2[nH]1 7342819 QFENPJDOHJPJFK-ZSOIEALJSA-N 391.246 4.249 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 7952041 NQJLLUGQDKHULM-UHFFFAOYSA-N 386.923 4.499 0 40 GIAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1Cl 7976569 VLTXCFWBGNJPJF-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB Cc1ccc(CN(C)C(=O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 8201829 CFSPUXLLDWJVLT-UHFFFAOYSA-N 393.556 4.443 0 40 GIAB CCn1ncc2c(C(=O)Nc3cccc(NC(C)=O)c3)cc(-c3ccccc3)nc21 8747694 FGOVEXPMEIKTCP-UHFFFAOYSA-N 399.454 4.329 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 9131583 YUMOJSIZCCNDDV-HNNXBMFYSA-N 399.422 4.342 0 40 GIAB CC(=O)c1ccccc1OCCOC(=O)c1ccc(-c2ccc(O)cc2)cc1 9387348 BOWZBENJVWRPDI-UHFFFAOYSA-N 376.408 4.498 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)c1OC 9973462 GJJZAKQHGRUOGJ-ZRDIBKRKSA-N 395.499 4.207 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)COc2ccc(Br)cc2)cc1 11170502 GGOVNEZOTZRHFI-CYBMUJFWSA-N 378.266 4.104 0 40 GIAB O=C(Nc1ccccc1OC(F)F)c1nn(-c2ccc(F)cc2)c2c1CCC2 11479726 ABLXLCGAVTYZQH-UHFFFAOYSA-N 387.361 4.354 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4c(C)noc4C)C3)cc2c1C 12187917 ZSXQQIGBRPKGKR-QGZVFWFLSA-N 379.460 4.176 0 40 GIAB Cc1nc(COc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cs1 12594019 HLGDVZSNUQIXPO-UHFFFAOYSA-N 391.496 4.484 0 40 GIAB COc1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12628350 VZNPAEKYTRFGAC-NRFANRHFSA-N 385.467 4.296 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12747348 JYOAMTAKPRGCQP-INIZCTEOSA-N 377.362 4.454 0 40 GIAB Cc1ccc2nc(CNc3cc(Cl)ccc3OCC(F)(F)F)cc(=O)n2c1 12787352 XGELJVUMVJOKEP-UHFFFAOYSA-N 397.784 4.210 0 40 GIAB C[C@@H](NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2 12798949 PORRPOKGVJVIIZ-NNNHXZLVSA-N 379.291 4.202 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 12902913 HBOIMIYNJCMWST-UHFFFAOYSA-N 375.472 4.032 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 12996223 OKTKUEKTLKEHSI-MRXNPFEDSA-N 375.472 4.251 0 40 GIAB Cc1cc(C)c(C)c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1C 13016257 MKGBPAJSLMSETL-UHFFFAOYSA-N 385.489 4.097 0 40 GIAB COc1ccc(-c2nc(-c3ccc(CCNC(C)=O)s3)cs2)cc1OC 14103148 RINPWYSEPOAFID-UHFFFAOYSA-N 388.514 4.234 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 15544491 ZCIQADIWSGNEQA-STQMWFEESA-N 389.293 4.069 0 40 GIAB CCOc1ccc(NC(=S)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 17517854 AVQLHNKPZUSQEQ-MRXNPFEDSA-N 383.517 4.133 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccccc2OC(C)C)NC(=S)N1 18093971 OOCHAHXAYRQDMU-HXUWFJFHSA-N 395.528 4.214 0 40 GIAB c1csc(-c2cnc(N3CCN4CCCC[C@H]4C3)nc2-c2nccs2)c1 19344613 RHPXMDIASAJPPC-AWEZNQCLSA-N 383.546 4.003 0 40 GIAB CCOc1cc2c(cc1CN[C@@H](Cc1cccs1)c1nccs1)OCO2 19532517 DGFBOHUEJBWSFY-HNNXBMFYSA-N 388.514 4.406 0 40 GIAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)C1 19579749 ICONRDRXZXJFAW-VWLOTQADSA-N 390.527 4.003 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4n3C)C2)nc2ccccc12 19716848 RENNBZDYWKPOBX-QGZVFWFLSA-N 384.483 4.450 0 40 GIAB CCCCn1c(=N)n(C[C@@H](O)c2ccc(Br)cc2)c2ccccc21 19854814 PKDWMCPOYGKOMG-GOSISDBHSA-N 388.309 4.218 0 40 GIAB CCOCCCNc1nc2sc(C)c(CC)c2c2nc(-c3ccco3)nn12 32087616 ZFCBPBHDNSDYCB-UHFFFAOYSA-N 385.493 4.308 0 40 GIAB CCc1cc2c(=O)n(CC(=O)c3ccc4c(c3)-c3ccccc3C4)cnc2s1 32747065 JRMONZLPVWMLBN-UHFFFAOYSA-N 386.476 4.475 0 40 GIAB COC(=O)[C@H]1CCCCN1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 32900939 KUSDKRSTWBYGGK-OAHLLOKOSA-N 384.423 4.356 0 40 GIAB Cc1nc2c(-c3ccccc3)nc(SCC(=O)NCc3ccco3)nc2s1 35682646 TXBWYRWVBSZOSF-UHFFFAOYSA-N 396.497 4.063 0 40 GIAB CC(C)Cc1ccc([C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)cc1 36393451 JCGQCCRUVQFFHI-QFIPXVFZSA-N 394.515 4.220 0 40 GIAB CCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc(Cl)cc3Cl)nc21 36617307 FRQYVPJCXCWQDM-UHFFFAOYSA-N 396.255 4.146 0 40 GIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Br)s1 36883665 DUUMNFADBQVOOK-CQSZACIVSA-N 379.323 4.078 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)c1 39580065 LUELUYBCCRBFBS-AIYSXCBHSA-N 381.472 4.396 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](C(=O)N(Cc2ccco2)Cc2cccs2)C1 40059824 ORXWNZYFDMJXKP-INIZCTEOSA-N 398.484 4.015 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(OCCn3cccn3)c2)cc1 40135041 ZPHFYUZXTVGFNW-QGZVFWFLSA-N 399.516 4.276 0 40 GIAB O=C(Cc1ccc(-n2cccc2)cc1)NCc1nn(-c2ccccc2)c2c1CCC2 40155975 FNNVAECBCPXOOJ-UHFFFAOYSA-N 396.494 4.011 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1 44886546 VNSUIBZTYMHUIQ-HNNXBMFYSA-N 386.517 4.344 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)NC[C@H]1COc2ccccc2C1 45129236 JFXASZZNBGILIG-GJZGRUSLSA-N 381.501 4.250 0 40 GIAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc1 49543860 QWMBKMFVZXSFNL-QGZVFWFLSA-N 395.846 4.495 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccnc1SC1CCCC1 54799556 CPKUTWBEFNVPGP-SFHVURJKSA-N 385.533 4.276 0 40 GIAB C[C@@H](Sc1nnc(NCC(F)(F)F)s1)C(=O)c1c[nH]c2ccccc12 57813700 DTJSVCPPSKACSF-MRVPVSSYSA-N 386.424 4.357 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccccc3C)C2=O)c1 59377850 ZELDUHQNEDUVKR-WOJGMQOQSA-N 384.457 4.118 0 40 GIAB COc1ccc(CCCNC(=O)CSCc2cccc(Cl)c2)cc1OC 65087085 JCONWGCHPJWUQK-UHFFFAOYSA-N 393.936 4.339 0 40 GIAB CCn1nnc2cc(C(=O)N(Cc3cccs3)c3ccc(F)cc3)ccc21 65475143 NUVBVBZSKSSAEM-UHFFFAOYSA-N 380.448 4.499 0 40 GIAB Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)CC(=O)N2c1cccc(Cl)c1 66087805 CCHBTYFIHBSLPW-OAHLLOKOSA-N 388.851 4.440 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72349764 FHIMKJRVFOEEPJ-UHFFFAOYSA-N 394.906 4.377 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 72357924 UUSILRZEHNNMJV-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB O=S(=O)(Nc1ccc(F)cc1Br)c1ccc(C(F)(F)F)cc1 73632219 ZBGMRVSRIJKOGA-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccccc2)nn1 79055674 ITCZJXVPLJISQV-NRFANRHFSA-N 384.439 4.046 0 40 GIAB O=C(N1CCCC1)N1CCC2(CC1)C[C@@H](NCc1ccco1)c1ccccc12 96241510 VDVDTUPDFABLEO-OAQYLSRUSA-N 379.504 4.064 0 40 GIAB Cc1cc(C)c(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(C)c1 96817269 FEUOQFKKFGXUJZ-XSFVSMFZSA-N 399.454 4.495 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H](C)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)c1 97141097 BQZYCSZDBNSNBU-KYNGSXCRSA-N 386.467 4.096 0 40 GIAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCc1ccccc1)c1nc3ccccc3nc12 100901047 WMNIGZMMSQDKEM-JWQCQUIFSA-N 385.511 4.318 0 40 GIAB Cc1ccc2oc(-c3nnc(-c4oc(-c5cccs5)nc4N)o3)cc(=O)c2c1 101412767 BRISJKUMKXFWTK-UHFFFAOYSA-N 392.396 4.117 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2ccccc2F)C[C@@H](c2ccccc2O)C1 102599441 UUWAJXAXECHIRE-MPBGBICISA-N 376.391 4.188 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)C(=O)CCC3)nnn1-c1cccc(Cl)c1 177964688 DXPMHGZAAVQFCR-UHFFFAOYSA-N 380.835 4.000 0 40 GIAB CC[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccc(C)c(C)c1 219286809 WLDRJIGAWWYZQP-GOSISDBHSA-N 394.924 4.209 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1 222859586 VLJNTBUROFNXIP-UONOGXRCSA-N 382.352 4.288 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223027764 QMRGKEXHELYISL-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1OC 224396356 DGPRGTDOZNKAPP-MRXNPFEDSA-N 383.488 4.009 0 40 GIAB O=C(NCCc1ccc(F)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 224549171 RXCCWWBQGWVAPV-UHFFFAOYSA-N 392.877 4.189 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225010034 YTFLHKQLQQBMFF-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225525430 FLADOUAJDUOYGH-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 408550248 BWYPUXVIENIVNZ-CQSZACIVSA-N 394.924 4.077 0 40 GIAB Cc1ccccc1OCCn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21 408569842 JYENROVUPHBLFT-UHFFFAOYSA-N 390.483 4.224 0 40 GIAB O=C(NCCCCc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408709428 SUVZHYFJDYQSFA-UHFFFAOYSA-N 398.812 4.436 0 40 GIAB CCC(=O)Oc1ccccc1/C=C1\N=C(c2cc(Cl)ccc2OC)OC1=O 409192027 SQIJNEHMGWUSQF-GDNBJRDFSA-N 385.803 4.009 0 40 GIAB CC(C)c1ccc(-c2noc(CNC(C)(C)C(=O)NCC3CCCC3)n2)cc1 502733301 UZNFDFIYNFXIKG-UHFFFAOYSA-N 384.524 4.035 0 40 GIAB COc1ccc2onc(CC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)c2c1 580418587 QCHRDEPEWNWOJA-LJQANCHMSA-N 390.443 4.009 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)C1 622787267 HRNFPLDWSRGZGG-RDTXWAMCSA-N 389.293 4.192 0 40 GIAB O=C(O)c1cccnc1CN1CCCC[C@H]1Cc1cccc(Br)c1 652436959 OWHWIWUCEBTRBR-INIZCTEOSA-N 389.293 4.140 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC[C@@H]1c1n[nH]c(-c3ccccc3)n1)CC2 679603127 FOTPETFCGHUQCD-VQTJNVASSA-N 387.487 4.314 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(O)nc3ccc(F)cc23)c2ccco2)cc1 1129780821 OKYWDPASKFQLHJ-NRFANRHFSA-N 392.386 4.201 0 40 GIAB CCn1cc(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)c(C)n1 1615122249 QSPNPSUZBRYJGP-JOCHJYFZSA-N 384.499 4.014 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)NC1(C(F)(F)F)Oc2ccccc2O1 646292 ALSZXNIUPUJADP-UHFFFAOYSA-N 376.693 4.288 0 40 GIAB Cc1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1 879536 YVXMYMZDOFBAML-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB COc1ccc2cc(C)c3nnc(SCC(=O)c4ccc(F)cc4)n3c2c1 928427 VYXCLBMPAFPIKO-UHFFFAOYSA-N 381.432 4.314 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@H](C)C2 996541 WIYMNEYXRDVFGL-NSHDSACASA-N 397.452 4.018 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 1642992 RGNNHAVGJMFODJ-IBGZPJMESA-N 380.488 4.292 0 40 GIAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2O)c1 2145298 JMSXLYQDCOMIFA-UHFFFAOYSA-N 378.881 4.351 0 40 GIAB CCCCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12 2312046 UNFANGKLXOCWCM-UHFFFAOYSA-N 387.487 4.384 0 40 GIAB CCCCc1nc2sc3c(NCC(OC)OC)ncnc3c2c2c1CCC2 2425390 KKYHSSYVUTXWMQ-UHFFFAOYSA-N 386.521 4.102 0 40 GIAB CCn1cc(Cl)c(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 2731250 YNFXLEGYIZBXOF-UHFFFAOYSA-N 385.884 4.063 0 40 GIAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Cl)cc1 3301758 XMYYNSCXRSWGEG-UHFFFAOYSA-N 379.843 4.480 0 40 GIAB aggregator C[C@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 3441570 RUZCPSNXGKJATM-NSHDSACASA-N 394.290 4.340 0 40 GIAB COc1cc(CN(C)CC(=O)Nc2ccccc2Cl)ccc1OC(F)F 3540940 BXWULSFXNWBDTE-UHFFFAOYSA-N 384.810 4.021 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@H]3CC[C@@H]2C3)cc1 4179266 NRXDZZLEASUNPG-MXNKGDRCSA-N 376.452 4.266 0 40 GIAB COc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(F)cc3)cs2)cc1 4676528 GWCGSHOQZXVITF-UHFFFAOYSA-N 386.404 4.074 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(Cl)cc3Cl)oc2c1 4703995 FIUOZXINTNSBNP-UHFFFAOYSA-N 394.214 4.111 0 40 GIAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C)n1 4814830 TZWIKEVTDKIFOA-JTQLQIEISA-N 393.925 4.020 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccc(OC)cc1OC 4909716 IAHLPZRLJOZZCU-NRFANRHFSA-N 395.434 4.188 0 40 GIAB O=C(CSc1nnnn1-c1ccc2ccccc2c1)Nc1ccccc1Cl 5015351 JCGBPQWETARRRH-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB Cc1oc2cc(OCC(=O)NCc3ccco3)ccc2c(=O)c1-c1ccccc1 5497839 XYXWQVGJLFPDOE-UHFFFAOYSA-N 389.407 4.057 0 40 GIAB C/C=C/C=C/C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 5702850 KHOUYPILTXFTHR-XXZAKMSKSA-N 378.400 4.091 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)c1ncnc2sc3c(c12)CCCC3 6550908 PNPZDMLEKXGHBS-CQSZACIVSA-N 390.516 4.348 0 40 GIAB COc1ccccc1[C@@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccc(F)cc1 6679166 QLTHGCMUXQYKPH-DJJJIMSYSA-N 397.475 4.492 0 40 GIAB COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCc3ccccc3)c2C)cc1 6903189 AGVBRQFBZLJNNJ-CJLVFECKSA-N 399.494 4.369 0 40 GIAB COc1ccc(-c2nnc(SCCC(N)=O)n2-c2ccccc2C(C)C)cc1 7033299 BDJZOZUTUSOSQI-UHFFFAOYSA-N 396.516 4.034 0 40 GIAB O=C(/C=C/c1nc2ccccc2s1)N1CCN(c2cccc(Cl)c2)CC1 7983650 VNVCFQGNXFURDE-CMDGGOBGSA-N 383.904 4.312 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 7986737 WSPLVXGWGCXAJI-MRXNPFEDSA-N 392.430 4.225 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1 8074929 JWHSAEMIUJYLTQ-VQHVLOKHSA-N 388.261 4.240 0 40 GIAB C[C@H]1C[C@@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)C(=O)O1 8191899 DAMCWQGPLDUPPO-SCLBCKFNSA-N 390.468 4.212 0 40 GIAB CC(C)Oc1ccc(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 8570355 CZYKKUQCHOTGJM-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)CCCCCNC(N)=O)sc2C)cc1 8718889 RDNDMTZGOOGDEJ-UHFFFAOYSA-N 388.537 4.238 0 40 GIAB CNC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1 8747650 DXWCIGFSOWKMMF-UHFFFAOYSA-N 390.468 4.470 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(-n3cccc3)cc2)c(OC)c1 9155883 ZWNWHHVHDHBFLK-NRFANRHFSA-N 376.456 4.472 0 40 GIAB O=C(CCc1ccccc1Cl)Nc1ccccc1C(=O)NCc1ccco1 10458016 FSPPTJFLVCSFQJ-UHFFFAOYSA-N 382.847 4.434 0 40 GIAB CCn1c(SCC(=O)c2cn(CC)c3ccccc23)nnc1-c1cccnc1 10480632 UBESBQMFJHUMIU-UHFFFAOYSA-N 391.500 4.310 0 40 GIAB O=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1cc(=O)c2ccccc2o1 12236704 RRIHBCBFVFKXAZ-UHFFFAOYSA-N 381.771 4.458 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(C)cc2)cs1)c1cccs1 12254100 XZVACZFBUYIBAJ-OAHLLOKOSA-N 385.514 4.386 0 40 GIAB C[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)C1 12291351 NIUACUXDOIOPDD-GAJHUEQPSA-N 396.506 4.184 0 40 GIAB Cc1nnc(-c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)o1 12443866 KYGUVZRZRMECQA-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB Cc1cc(NC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)no1 12859845 NWSVORAOFPFTMJ-UHFFFAOYSA-N 387.443 4.217 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(F)cc4)c(C)s3)ccc21 12979326 POAASLGYVJMSQD-UHFFFAOYSA-N 381.436 4.275 0 40 GIAB O=C(NC[C@H]1CCCO1)c1ccccc1CSc1nc2ccccc2s1 13004853 JQHVSZYCBDRZFW-OAHLLOKOSA-N 384.526 4.497 0 40 GIAB c1csc(-c2nc(N3CCN4CCCC[C@H]4C3)ncc2-c2ccsc2)n1 13268364 MBWVEYIKAUEFTR-HNNXBMFYSA-N 383.546 4.003 0 40 GIAB O=C(NC1CCCC1)c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1 13644978 ZPMKALRQQZWNBK-UHFFFAOYSA-N 375.259 4.376 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)Nc3cccc(OC(C)=O)c3)s2)c1 13686357 GFQDHOZCFLLDAC-UHFFFAOYSA-N 382.441 4.305 0 40 GIAB CC(C)[C@H](C(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 14199896 UVLSDIYDDXLCOG-OALUTQOASA-N 397.968 4.038 0 40 GIAB c1cc(-c2n[nH]c(Sc3ncnc4sc5c(c34)CCCCC5)n2)ccn1 14252948 AEPUBJVRROLAJQ-UHFFFAOYSA-N 380.502 4.292 0 40 GIAB COc1ccccc1CCC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1 14498398 GQTNZNZZRRBDBB-QGZVFWFLSA-N 396.512 4.450 0 40 GIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 15243167 MBIZWNDDSONRJW-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 18060210 QKTVQSXOOWUXFK-ZCNNSNEGSA-N 390.464 4.108 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CC3CCCCC3)CC1)N2 19128599 XIQXINLGZVNSAI-ZWKOTPCHSA-N 394.510 4.391 0 40 GIAB COc1cccc([C@@H]2N[C@H](c3cccnc3)Cc3cc(OC)c(OC)cc32)c1 19566497 CREKCGSVESNJNR-REWPJTCUSA-N 376.456 4.084 0 40 GIAB Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@H](C)c3cnn(C)c3C)c2c1 19719131 QAVDDWZNGGKHOD-OAHLLOKOSA-N 385.471 4.138 0 40 GIAB Cc1ccc([C@@H](NC(=O)c2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 20454876 AEUKIXXMJJIEAY-DEOSSOPVSA-N 386.495 4.351 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1Cl 20610717 KDZFZYKRHZVFGH-UHFFFAOYSA-N 396.809 4.474 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccs2)n2c1nc1ccccc12 20638256 PHISWMAAZANMPA-QZTJIDSGSA-N 397.500 4.013 0 40 GIAB O=C(OCc1nc2ccccc2s1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 23054903 YDGBCKSCQKUTGB-GFCCVEGCSA-N 386.860 4.046 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1CCC(c2nnc(C3CC3)s2)CC1 23140971 MOIDFKMICBYCOI-UHFFFAOYSA-N 376.913 4.158 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 25176204 VHIPWCTZJQWYSC-CRAIPNDOSA-N 387.911 4.163 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C[C@@H](O)COc2ccc(C(C)=O)cc2)cc1 25302155 DULHVLGCGBGJSU-QPPBQGQZSA-N 397.515 4.255 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)s1 25903568 VGASGULFBGJCKI-GOSISDBHSA-N 383.494 4.384 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2cc(C)nc3ccccc23)C2CC2)c1 26028989 GIRGJZKMCSHCIT-UHFFFAOYSA-N 376.456 4.365 0 40 GIAB Cc1ccc([C@@]2(O)CN(c3ccc(OC(F)F)cc3)C3=[N+]2CCCCC3)cc1 27299340 CDQPFMIOGGMCIP-QFIPXVFZSA-N 387.450 4.247 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)oc2c1 27748165 YBOBHFAWUGAXMK-UHFFFAOYSA-N 378.359 4.456 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1 28237565 WENBMUHFIYOWKZ-UHFFFAOYSA-N 378.263 4.070 0 40 GIAB CCn1nnc(NCc2cc(Cl)ccc2OCc2ccccc2Cl)n1 32617144 OJYWKZNBDMBIMQ-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB COc1ccc(N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 32814537 YKHFJPMGGFEVBG-HNNXBMFYSA-N 392.496 4.182 0 40 GIAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1nc(-c2ccc[nH]2)cs1 32836864 GSTLSZRWBZGYLA-UHFFFAOYSA-N 379.445 4.150 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccccc2Cl)n1)N1CCCC1 33325100 AREKZVDVPRSIEN-UHFFFAOYSA-N 383.835 4.058 0 40 GIAB COc1ccc([C@@H]2N[C@@H](C(=O)Nc3ccccc3)Cc3c2[nH]c2ccccc32)cc1 36367817 NBQRFAPKEVRLBD-PKTZIBPZSA-N 397.478 4.419 0 40 GIAB biogenic CCOc1cc2c(cc1OCC)CN(C(=O)c1ccccc1OC(F)F)CC2 36802101 UGOUQCFAZWUBTN-UHFFFAOYSA-N 391.414 4.284 0 40 GIAB O=S(=O)(Cc1coc(-c2ccc(F)cc2)n1)Cc1nc2ccccc2s1 40060035 UHYLVFFRZNRHNL-UHFFFAOYSA-N 388.445 4.205 0 40 GIAB CCN(Cc1cccc(NC(=O)/C=C/c2ccccc2F)c1)C(=O)C(F)(F)F 40088018 KBPNMJKQBRHSLO-ZHACJKMWSA-N 394.368 4.388 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)CCc1cccc(OC)c1OC)c1nc2ccccc2[nH]1 40146144 LSLBWNSHSYWQJU-VFNWGFHPSA-N 395.503 4.416 0 40 GIAB COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)cc1 41105522 GLXZQLGVEAETQH-VXKWHMMOSA-N 386.451 4.244 0 40 GIAB COc1ccc(CNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1 44870180 NLUGHCJNCVBDDS-UHFFFAOYSA-N 392.242 4.290 0 40 GIAB COc1ccc(CSCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 44873389 ZBTVOAAPMSZSSY-UHFFFAOYSA-N 398.572 4.231 0 40 GIAB CCc1ccccc1NC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 46058024 MKSBPKNAVGGXRW-UHFFFAOYSA-N 388.514 4.112 0 40 GIAB C[C@@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)c1ccc(F)cc1 48324160 DTHDSPSZAOKBKT-RHSMWYFYSA-N 376.501 4.050 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)N[C@H](C)c3sc(C)nc3C)CC2)cc1 57282666 YFLDMAXHXAAKKF-OAHLLOKOSA-N 385.533 4.434 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1 57416899 KDJUFCXWSYIIBI-UHFFFAOYSA-N 387.530 4.068 0 40 GIAB COc1ccc(NC(=O)CSc2cc(C)nc(-c3ccc(OC)cc3)n2)cc1 57519788 GEVJPZSARQFZLR-UHFFFAOYSA-N 395.484 4.200 0 40 GIAB CCN(C(=O)Cn1c(-c2cccc(Cl)c2)nc(C)cc1=O)c1cccc(C)c1 57526697 CTOOZJFLFPPSEL-UHFFFAOYSA-N 395.890 4.234 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)C(C)(C)Oc2ccc(Cl)cc2)c1C 58166321 ATIULISEVBHBFE-UHFFFAOYSA-N 376.884 4.176 0 40 GIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCCCC1)c1ccc(F)cc1F 58323835 XFBJJFPJHVOQPX-UHFFFAOYSA-N 378.806 4.497 0 40 GIAB COC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2ccccc2)=Nc2ccccc2N1 64869650 PDEFSLGCACWQTR-AWEZNQCLSA-N 395.484 4.350 0 40 GIAB CCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C)c1cccc(C)c1 67235894 VEPPLLLOFZWXLA-UHFFFAOYSA-N 398.532 4.068 0 40 GIAB CCSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(C)cc1)S2(=O)=O 67260139 ZYLJXDBTGFTASH-UHFFFAOYSA-N 397.525 4.273 0 40 GIAB CCCCCC(=O)Nc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 72193675 ILIXBBSUPGJYLS-UHFFFAOYSA-N 383.399 4.390 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1)N1CCCCC1 72348696 IAKWGUVSKLOYSJ-SFHVURJKSA-N 381.495 4.080 0 40 GIAB CCC[C@H](Nc1ncnc2c1c(Br)nn2C)c1ccc(F)cc1F 79101716 UYIOAHZZQBSEQI-LBPRGKRZSA-N 396.239 4.357 0 40 GIAB O=C(NNc1cccc(C(F)(F)F)c1)c1nn(-c2ccccc2)c2c1CCC2 84572682 RBOZXNSNFHSORK-UHFFFAOYSA-N 386.377 4.137 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CC(Oc2nc3ccccc3s2)C1 90594015 XJHVRQZZOSYVAC-UHFFFAOYSA-N 378.375 4.219 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 96073636 WVPNSFMSDLDCEX-NFBKMPQASA-N 376.456 4.011 0 40 GIAB CSCC[C@H](NC(=O)Cn1ccc2ccccc21)c1nc2ccccc2[nH]1 96230766 HXEZCRJXJUOKTM-SFHVURJKSA-N 378.501 4.128 0 40 GIAB O=C(NCCCn1ccc2cccnc21)C1c2ccccc2Oc2ccccc21 96353402 HZRBYSOOAZOFDO-UHFFFAOYSA-N 383.451 4.480 0 40 GIAB COc1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1 100852300 WPMOQEWUHPBHGT-MAUKXSAKSA-N 389.249 4.227 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 104124493 HPVPBOWZRFLBIA-OFVDUGFESA-N 388.939 4.133 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1 217524904 URXMMHMOJPBZCS-CABCVRRESA-N 390.505 4.025 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1 219567815 UCRWTUIDKLBPGO-IRXDYDNUSA-N 387.476 4.137 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 222457508 VZPSGFHHSAEZGD-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223350830 KUSRFWFUMUWZBV-DEOSSOPVSA-N 386.495 4.135 0 40 GIAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 223933279 GOAOOVWCYUZENS-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3cccc(C)c3C)CC2)c1 223948277 MGTASSVQQYNLCS-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224371054 GBDDLTLIXYKMAG-GUYCJALGSA-N 377.868 4.392 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224763579 PZLSRERJPVDOMF-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)CSCc3ccccc3F)ccc21 225120962 WGOIDWRSSFLSIX-UHFFFAOYSA-N 376.478 4.094 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)cc1 225492664 GWBVTDMAJBZOMO-HXUWFJFHSA-N 394.559 4.432 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225599236 NFVGXJNUHOSZDL-QGZVFWFLSA-N 383.473 4.318 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)c1 225738759 SWXOXRUWQWEHTO-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Cl)cc(N2CCCCC2)n1 225935975 ZSAXMBRVJUGRLO-UHFFFAOYSA-N 396.347 4.260 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)cc1 247516993 WAGZRJUINRGTPW-RZKXRGRLSA-N 380.532 4.019 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC[C@@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257250101 JLAXQYJZMAQING-AUSIDOKSSA-N 394.446 4.150 0 40 GIAB COc1cccc(C(=S)NC[C@@H]2CCCO2)c1OCc1ccccc1Cl 408572247 FVLODNHLZHLQMG-HNNXBMFYSA-N 391.920 4.372 0 40 GIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2F)c1 408614693 GMARBWGWIMMASX-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1 408629201 POEGWYSNNQDBPQ-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1 409344325 IYHFHPDFONZHIO-PDGQHHTCSA-N 396.468 4.069 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1-c1cn2c(n1)CCCC2 575618645 FEBCIKONRLVNLY-UHFFFAOYSA-N 397.500 4.004 0 40 GIAB Cc1ccc2nc(CSCC(=O)N[C@H](C)c3ccc4c(c3)CCCO4)cn2c1 598576272 KKDUUEKLFMIWGR-MRXNPFEDSA-N 395.528 4.078 0 40 GIAB CC(C)c1ccc(CN2CCC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1 1615128431 JSNWGMJKQNEBDN-DEOSSOPVSA-N 396.506 4.347 0 40 GIAB O=C(c1ccncc1F)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890174051 STLJPXMUBUJTNZ-UHFFFAOYSA-N 376.435 4.061 0 40 GIAB Cc1cccc(CN2CCC3(CCN(C(=O)[C@]4(C)CC=CCC4)CC3)C2=O)c1 2055785071 AHJLZZDDNALSPF-HSZRJFAPSA-N 380.532 4.083 0 40 GIAB COc1ccc(NN2C(=O)/C(=C/c3ccccc3O)N=C2c2ccccc2)cc1 1092246 MDFYMKCRXCRQKG-HKWRFOASSA-N 385.423 4.058 0 40 GIAB Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3n3nnnc23)C2CCCC2)cc1 1376715 LYCGDYFHQJACCG-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB CCCc1ccccc1Oc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2129899 ZTKBRGRYOBUWIB-UHFFFAOYSA-N 392.455 4.228 0 40 GIAB biogenic Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N(c1ccccc1)C(C)C 2269471 UHZGKFPHNYEOLT-UHFFFAOYSA-N 375.852 4.012 0 40 GIAB CCCCOC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2351495 HFNQHDQAGHPDMT-UHFFFAOYSA-N 388.471 4.366 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NC[C@@H]4CCCO4)c23)CO1 2433325 ISSXYCDZCOYLAZ-VOJFVSQTSA-N 379.551 4.246 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 2489035 UEMLGOPOELWBOG-JMSVASOKSA-N 382.386 4.151 0 40 GIAB O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)c(C(F)(F)F)c1 3231981 GPWHFAIGXJGBOG-UHFFFAOYSA-N 377.771 4.145 0 40 GIAB O=C(COC(=O)c1cccc2ccccc12)Nc1ccccc1Br 3441454 JOUYHAGBFBWAGQ-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB CSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 3653271 OYKQTWAFFWHMNI-KRWDZBQOSA-N 384.486 4.075 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)NCCCc4ccccc4)c(C)c3cc12 4084572 KVVPWWDIHSNHJJ-UHFFFAOYSA-N 389.451 4.448 0 40 GIAB biogenic CC(=O)Nc1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1 4433539 OSRPBZGIBNTMLD-UHFFFAOYSA-N 398.850 4.310 0 40 GIAB COc1cccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1OC 4479340 VFFGPOKFSBOGHB-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB O=C1CC2(CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)Oc2ccccc21 4505483 DUWNFJHCDDQJQD-UHFFFAOYSA-N 379.500 4.229 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCCCO2 4540174 ZQYQEGOIXYHVDU-UHFFFAOYSA-N 399.497 4.244 0 40 GIAB O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2 4551404 ITRHUIJAZOOGTM-UHFFFAOYSA-N 386.473 4.073 0 40 GIAB Cc1ccccc1-n1c(S)nnc1Cn1c(-c2ccccn2)nc2ccccc21 4629452 PSGZKULGWWYQQK-UHFFFAOYSA-N 398.495 4.324 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 4723961 CHZVLMRFOYNWKP-KSFYIVLOSA-N 382.529 4.379 0 40 GIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 4856966 JYTHTIFEOKAXGK-JOCHJYFZSA-N 392.480 4.235 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)c1OC 5256008 VIBJPZQIOROBPH-FQEVSTJZSA-N 377.444 4.142 0 40 GIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccc(F)c(F)c1 5319976 KLECWGMJXOOSSK-UHFFFAOYSA-N 382.391 4.286 0 40 GIAB CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C(CC)CC)cc1 5642620 UGBBCJNICAXTAU-KRWDZBQOSA-N 375.494 4.123 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1C=O 5960415 HJOUJOWEPHXXLQ-UHFFFAOYSA-N 382.641 4.241 0 40 GIAB Cc1c(NC(=S)Nc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C 6043899 VSGIZAVEHGKJDV-UHFFFAOYSA-N 380.517 4.417 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1C 6144159 HWPXYDQLRRNIRH-NSHDSACASA-N 387.530 4.234 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2C(C)=O)nc1 6198818 CKHKYOSQZVMLIG-UHFFFAOYSA-N 396.468 4.292 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1OCC 7360508 BDROSDROUYDOSA-UHFFFAOYSA-N 377.506 4.410 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1 7759426 RTAKGCIQQADIJC-UHFFFAOYSA-N 379.460 4.038 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1 8086424 ZKQLZFKJPWVSKB-UHFFFAOYSA-N 380.469 4.087 0 40 GIAB CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCc3ccc(OC)cc3)cc21 8959440 OEXGNLRXLVGKQS-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB COc1ccccc1C(=O)COC(=O)c1cccnc1Sc1ccccc1 9466140 CAFQGJWOEGOLMU-UHFFFAOYSA-N 379.437 4.281 0 40 GIAB CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1 9764060 SXLOXEUFRRCZOW-GOSISDBHSA-N 385.851 4.005 0 40 GIAB CC(C)[C@H](NC(=O)N[C@H](C)c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 10281523 OHZUNHNKCMQIMP-XCLFUZPHSA-N 390.430 4.494 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2NC1=O 10285387 MUTUGPDJTHBTGT-NSHDSACASA-N 383.498 4.001 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1 10838548 KBRQPRUYIRYNES-UHFFFAOYSA-N 395.484 4.255 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2C)cc1 11914900 MWNTXQGDSZKDAU-UHFFFAOYSA-N 381.432 4.160 0 40 GIAB COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC(C)CC4)cc3)cc2c1 12088292 OBSSDMZGXKIUSR-UHFFFAOYSA-N 377.488 4.385 0 40 GIAB Cc1cc(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(Cl)c3s2)no1 12229584 GUYDLLVZWAUBEV-UHFFFAOYSA-N 392.912 4.153 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)CSc3nccn3C)cc2)cc1 12546599 DMYXMJOUSGYCPA-UHFFFAOYSA-N 383.473 4.342 0 40 GIAB COc1c(Cl)cc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1Cl 12626435 SYFSOFXZLYLFKN-UHFFFAOYSA-N 390.270 4.177 0 40 GIAB C[C@H]1c2ccsc2CCN1CC(=O)N(C)Cc1ccc(Br)cc1 12741154 CGUZBKWDFVVSFB-ZDUSSCGKSA-N 393.350 4.088 0 40 GIAB CC(C)c1noc([C@H](C)Sc2nnc(COc3ccccc3Cl)n2C)n1 12890831 XHRFSVBRNCXKQJ-NSHDSACASA-N 393.900 4.407 0 40 GIAB CC1CCN(c2nnc(S[C@H](C)c3nc(C(C)C)no3)n2C2CC2)CC1 12932598 MZJYIFNYPIZNJH-CYBMUJFWSA-N 376.530 4.209 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3cc(C)ccc3nc2C)c(C)c1 12998665 YVHGGIUHRLUQQJ-UHFFFAOYSA-N 389.499 4.488 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)Nc3ccc(NC(C)=O)cc3)o2)cc1 13005511 XAHZLFRQFRTKCP-UHFFFAOYSA-N 378.428 4.485 0 40 GIAB Cc1ccc(-c2noc([C@@H](C)NC(=O)c3ccccc3Br)n2)cc1 13495224 MUPIBBLNVJJUJU-GFCCVEGCSA-N 386.249 4.299 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc2ccccc12 13684151 UEAKANZVUPYUQX-MRXNPFEDSA-N 376.456 4.386 0 40 GIAB CC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 15673730 NZXKMWWANNMNKJ-OALUTQOASA-N 397.563 4.322 0 40 GIAB biogenic,in-vitro CN(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)S(C)(=O)=O 16941448 OMBCDOOZHXAFGR-UHFFFAOYSA-N 377.466 4.089 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cc(C)cs1 19124606 WNDQILDCDFUNSO-KCZVDYSFSA-N 396.556 4.456 0 40 GIAB O=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)[C@@H]1CC=CCC1 19340455 XBITYJQYZBOMMQ-GOSISDBHSA-N 390.462 4.224 0 40 GIAB CCc1ccccc1NC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1CC 19911221 HASLHNSSWWANPD-UHFFFAOYSA-N 386.402 4.246 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1 20048606 KUBWYEUKTZVWDL-OAHLLOKOSA-N 399.203 4.226 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)Nc1cccc(C(=O)O)c1C 20143095 MPHDTJRTKVPTKG-UHFFFAOYSA-N 378.222 4.025 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(C)CC1 20295278 JUIXGFIZLXFLPK-UHFFFAOYSA-N 379.891 4.251 0 40 GIAB COc1ccc(OC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)cc1 22958305 DTOSRHGLMAVHRI-JTQLQIEISA-N 385.641 4.484 0 40 GIAB Cc1cccc2c(=O)[nH]c(CN3CCC[C@H](c4nc5ccccc5s4)C3)nc12 23989899 FVFNBDCBJJFOCC-HNNXBMFYSA-N 390.512 4.221 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 24257773 YKRRXDIKSSAHQT-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB O=C(CCCNC(=O)c1ccco1)Nc1cccc(COc2cccc(F)c2)c1 26009146 VMWXTAVFEWPJHA-UHFFFAOYSA-N 396.418 4.146 0 40 GIAB Cc1cccc(C(=O)N[C@@H](Oc2ccc(C=O)cc2)C(Cl)(Cl)Cl)c1 26967513 AMXMYMWKEIDNNA-INIZCTEOSA-N 386.662 4.313 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c1 27664279 JHFKUPIGYPUIBM-NRFANRHFSA-N 386.923 4.289 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3oc(C)nc3c2)c1 29796189 GBTSVTIVTHWSHT-UHFFFAOYSA-N 393.472 4.395 0 40 GIAB COCCn1c(C)cc(/C=C2\N=C(S)N(c3ccc(C)c(C)c3)C2=O)c1C 30277625 HZMLDAWENWWNSF-UNOMPAQXSA-N 383.517 4.042 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 32609804 AUFRGQOYHRXDDM-MNOVXSKESA-N 382.243 4.367 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](C)[C@@H]3CCCO3)cccc2c1=O 32778209 FARKSHHKUKGEQA-KXBFYZLASA-N 377.440 4.066 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@@H](C)c3ccccc3)cs2)cc1 32801497 FBMIIBIIZUKJJG-RKOGDMNLSA-N 398.553 4.245 0 40 GIAB Cc1[nH]c(C(=O)NC[C@H](Nc2ccccc2)C(C)C)c(C)c1C(=O)OC(C)C 32902245 BHTYTCQZFTUQRA-SFHVURJKSA-N 385.508 4.063 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)s1 32903809 QOYVLJZZPXBYMJ-UHFFFAOYSA-N 377.425 4.330 0 40 GIAB O=C(COc1ccccc1Cl)NCc1cccc(C(=O)Nc2ccccc2)c1 32930253 OZZMGWBCFZIKGD-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB Cc1ccccc1C(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1 33067837 NALKRTDDMPRONS-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB CCOc1cc(C(=O)N2CCO[C@H](c3ccccc3)C2)cc(OCC)c1OCC 35594956 DOYLMOHQZAMAAO-NRFANRHFSA-N 399.487 4.096 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(OC)cc2OC)cc1 40285947 IYKONAKFPFZZSY-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB Cc1nc2sccn2c1CN(CCCn1ccnc1)Cc1ccccc1F 43277849 JDDLNCXYDVHGHK-UHFFFAOYSA-N 383.496 4.132 0 40 GIAB O=C(NC1CCCCC1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1F 46079037 IXJYQZRNIUYPMI-UHFFFAOYSA-N 380.463 4.481 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)s1 49432484 UGDBETIFGAVCQO-UHFFFAOYSA-N 391.493 4.192 0 40 GIAB Cc1sc(NC(=O)c2ccc3c(c2)OCC(=O)N3)nc1-c1ccc(Cl)cc1 60671647 LDEGYQISXKYSLT-UHFFFAOYSA-N 399.859 4.355 0 40 GIAB Cc1cccc(Cn2ccc3ccn(CC(=O)Nc4cc(C)cc(C)c4)c(=O)c32)c1 62007340 CDUIUOAJRKJEFD-UHFFFAOYSA-N 399.494 4.415 0 40 GIAB COc1ccnc(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1 65567142 VRHGKXRCJMNMRS-UHFFFAOYSA-N 379.441 4.156 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1Cc1ccccn1 67259360 COMJTPDVDYJULH-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB CC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCC(C(C)(C)C)CC2)c1ccccc1 71980467 HUFQVIKBSPEAND-ZVLZEYJHSA-N 387.520 4.425 0 40 GIAB COCCn1ccc2c(NC(=O)CCn3ccc4c(OC)cccc43)cccc21 72324762 QIWFTPHDEZAFIW-UHFFFAOYSA-N 391.471 4.280 0 40 GIAB biogenic CCCC(=O)N1CCC(Cc2ccccc2-c2ccccc2C)(C(=O)NC)CC1 72345125 PPLWRPUEOYIDTP-UHFFFAOYSA-N 392.543 4.359 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](CCc2ccnc(Nc3ccccn3)c2)C1 72378195 FIIJEJWCEZHOEH-IBGZPJMESA-N 387.487 4.100 0 40 GIAB O=C(CCCc1ccccc1)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101133 SRDJVCGJTICGDO-UHFFFAOYSA-N 377.410 4.054 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)nc1 84191628 USBARHCGZVWOJA-UHFFFAOYSA-N 378.501 4.185 0 40 GIAB CCOc1ccc(CC(=O)N(C)C2[C@@H](C)CN(Cc3ccccc3)C[C@@H]2C)cc1 84807981 QNGLCXDMTWIEGO-PMACEKPBSA-N 394.559 4.243 0 40 GIAB CC(=O)c1ccc(OCC(=O)NCc2sc(-c3cccs3)nc2C)cc1 90592657 XNYKGWBSBSJMMO-UHFFFAOYSA-N 386.498 4.078 0 40 GIAB CCCn1ccc2ccc(NC(=O)N3CCC[C@@H](c4nnc5n4CCC5)C3)cc21 95454976 MTTDZABJETVDTF-QGZVFWFLSA-N 392.507 4.001 0 40 GIAB Cn1cnc2c(-c3cccnc3)nc(C3CCN(Cc4cccs4)CC3)cc21 96099941 MMOFLXCZAIMZHC-UHFFFAOYSA-N 389.528 4.471 0 40 GIAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccccc1 96791728 JEELBLXZKKKFJU-VSKRKVRLSA-N 384.435 4.046 0 40 GIAB CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)Cc1ccccc1C(F)(F)F 96993558 YOGJQTNFRFQVCP-UHFFFAOYSA-N 393.434 4.124 0 40 GIAB CCCCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21 100707569 HBHPVRFKJXPUDX-UHFFFAOYSA-N 378.472 4.217 0 40 GIAB Cc1sc2ncnc(SCc3cc(=O)n4c(n3)[nH]c3ccccc34)c2c1C 101058081 OJWKWIHVMRVDBG-UHFFFAOYSA-N 393.497 4.090 0 40 GIAB O[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104105675 WFNWBCXXSCROFS-BSSQEQABSA-N 382.929 4.465 0 40 GIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(Cl)cc1 105093602 LODZCJJDQZZJFP-OAHLLOKOSA-N 393.295 4.097 0 40 GIAB Cc1cc(OCC(=O)NCCCc2ccc(F)cc2)cc(C)c1Br 218840063 FNEQPFQGMHWOMU-UHFFFAOYSA-N 394.284 4.333 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O 220476902 VIGYPIPBMMJCNL-HNNXBMFYSA-N 392.496 4.051 0 40 GIAB O=C(COc1cccc(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 222767060 HOTBRCPPWYVABH-UHFFFAOYSA-N 398.812 4.086 0 40 GIAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222781172 XIAHMPQELIEWSQ-LJQANCHMSA-N 396.531 4.014 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1Cl 222843591 UZPRKLGMQXSPQH-HNNXBMFYSA-N 388.895 4.440 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 223710622 XFSVGYZAZGHAOE-QFIPXVFZSA-N 394.559 4.302 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224095988 PKQJBUPOKATZPY-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224353662 DFVXYYDQVPCUGS-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCc1ccco1 224825313 XWQYLCWKXZLMEG-HKWRFOASSA-N 394.496 4.169 0 40 GIAB COc1cccc(CCCNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)c1 225554775 KXVUGTKBWLKGAC-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cn1 253508515 RIGYQZYGTOVKFZ-OGVMDBQPSA-N 384.564 4.178 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C(C)C)CC1 257201108 AGIIEZYBQNGROI-UHFFFAOYSA-N 392.543 4.297 0 40 GIAB Cc1nccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257207974 BKDVUPLGLJZTNT-LJQANCHMSA-N 396.878 4.385 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CC)c2)cc1 408699339 WLNDMICUJJVWDR-UHFFFAOYSA-N 390.505 4.187 0 40 GIAB CC(C)N1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O 408952766 MRGYJRPFCISZSG-YWEYNIOJSA-N 395.072 4.249 0 40 GIAB O=C(O)Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21 409135707 QGNORPSUHIJPFG-VCHYOVAHSA-N 398.484 4.343 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)o1)c1ccccc1C(F)(F)F 575414068 OAUZKIIYJPCREH-CQSZACIVSA-N 381.375 4.490 0 40 GIAB CCc1cc(N2CCC(N[C@@H](C)c3cc(C)c(OC)c(Cl)c3)CC2)ncn1 585081856 NEOMSIAZAUIFME-HNNXBMFYSA-N 388.943 4.329 0 40 GIAB CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN(CC)CC 952248 OROGFCHNNLCUAV-UHFFFAOYSA-N 384.307 4.472 0 40 GIAB Cc1c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C 1469658 UQJBNWBTLQJPTG-KRWDZBQOSA-N 391.515 4.425 0 40 GIAB O=C(CCC(=O)Nc1ccccc1F)Nc1nnc(C2CCCCC2)s1 2398287 GNUYAERJGJFPKV-UHFFFAOYSA-N 376.457 4.082 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2Cl)cc1 2624404 YZHARBPIEJLBNX-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB Cc1cccc(Cn2cc(NS(=O)(=O)c3ccc4ccccc4c3)cn2)c1 2791478 LRJOICDPHXTCAZ-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB COC(CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)cc1)OC 2974776 ZEJOYMSRAKMSJD-UHFFFAOYSA-N 388.471 4.427 0 40 GIAB COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 3217307 OEUCRMDBKIIFEE-UHFFFAOYSA-N 389.451 4.395 0 40 GIAB Cc1cc(NC(=S)NC(=O)[C@]2(C)CC2(Cl)Cl)ccc1Br 3258879 KKEXNLLVQWDNRK-LBPRGKRZSA-N 396.137 4.154 0 40 GIAB COCCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2ccccc21 3354626 CMRSTESDHPZTGN-OAHLLOKOSA-N 397.500 4.005 0 40 GIAB O=C(COc1ncnc2ccc(Br)cc12)Nc1ccccc1Cl 3456563 HULCTNNHPIVKMI-UHFFFAOYSA-N 392.640 4.063 0 40 GIAB C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 3503989 JGAGHTSSOQKGAS-JTQLQIEISA-N 394.287 4.088 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CCSc3ccc(C)cc3)o2)c(OC)c1 4496547 LJABTQKTUVEMIN-UHFFFAOYSA-N 399.472 4.183 0 40 GIAB Cc1cc2nnc(SCC(=O)NCc3cccc(Cl)c3)n2c2ccccc12 4843453 XUSDWNWNXPWASA-UHFFFAOYSA-N 396.903 4.253 0 40 GIAB COc1ccccc1NC(=O)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1 4854433 KQHQFDOXCCFWCK-HXUWFJFHSA-N 383.398 4.412 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3Cl)=NN12 4994678 NACLAKDJFSVXCU-FQEVSTJZSA-N 395.890 4.222 0 40 GIAB Cc1cc2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2c2ccccc12 5278245 UOTLAXUFALJKLA-IBGZPJMESA-N 376.485 4.113 0 40 GIAB Cn1ccnc1SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 5358870 WTLPBFBELBKLIJ-UHFFFAOYSA-N 388.905 4.331 0 40 GIAB Cc1nc(SCC(=O)NCCc2ccc(F)cc2)c2c(C)c(C)sc2n1 5428710 OBCOSQWYELDERG-UHFFFAOYSA-N 389.521 4.207 0 40 GIAB CCOc1ccccc1[C@H]1SCC(=O)Nc2c1c(O)nn2C1CCCCC1 5673320 NZTKTVCZFDLHPS-GOSISDBHSA-N 387.505 4.267 0 40 GIAB Cc1cc([C@@H]2NN=C(c3ccccc3)S2)c(C)n1-c1cccc(C(=O)O)c1 6275731 VNADTYCVZOJDSP-HXUWFJFHSA-N 377.469 4.489 0 40 GIAB CCCOc1ccc(C(=O)Nc2ncc(I)cc2C)cc1 6517385 UDOBRANQSKJURG-UHFFFAOYSA-N 396.228 4.036 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1 6554607 ZPWCEXRASGUPOG-UHFFFAOYSA-N 391.905 4.475 0 40 GIAB O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 6576847 NHBIUSXQFCMSRS-PTUXOGIPSA-N 383.463 4.423 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccco4)o3)c2C)no1 6943630 HWJLITFNJDCGKK-UHFFFAOYSA-N 384.417 4.009 0 40 GIAB Cc1ccc(OCC(=O)N2CC=C(c3ccccc3)CC2)c(Br)c1 7527796 KDHIFNOMQMBAMB-UHFFFAOYSA-N 386.289 4.452 0 40 GIAB Cc1cc(C(=O)[C@H](C)Sc2nnc(C)n2C2CC2)c(C)n1Cc1ccco1 7617734 SCQJFQACCVBOSE-AWEZNQCLSA-N 384.505 4.345 0 40 GIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCCCc1ccccc1 7909980 RENMEMBAHBGMMO-IBGZPJMESA-N 379.529 4.182 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(O[C@H](C)C(=O)Nc2ccccc2)cc1 7982447 XMBLSARNJYYOMS-MRXNPFEDSA-N 390.439 4.354 0 40 GIAB O=C(CCc1cccs1)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 7987981 MFUFLZJKKFCVFK-UHFFFAOYSA-N 383.498 4.328 0 40 GIAB COc1ccc([C@@H](CNC(=O)CCC(=O)c2ccccc2)N2CCCCC2)cc1 7988342 XQOTVVRAJVLARH-JOCHJYFZSA-N 394.515 4.002 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 8265799 PMGRBAREOWJQKC-UHFFFAOYSA-N 391.452 4.414 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(-c2cccs2)n[nH]1 8485290 PJTKSQYFDSVARB-UHFFFAOYSA-N 396.900 4.076 0 40 GIAB Cc1nc(S[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)n(CC(C)C)c1C 8725622 AOPSBYSURPDSFW-GOSISDBHSA-N 375.513 4.407 0 40 GIAB O=C(NCCOc1ccc(-c2cccs2)nn1)c1ccc2ccccc2c1 9853427 ZUPKXHKVDJPOTR-UHFFFAOYSA-N 375.453 4.167 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10313902 PCDISEFXTZBFDH-UHFFFAOYSA-N 393.531 4.453 0 40 GIAB O=C(CNc1ccc(F)c(F)c1F)N[C@@H](c1ccccc1)c1cccs1 11041658 RAQUWBPFEZVTFF-IBGZPJMESA-N 376.403 4.483 0 40 GIAB COc1ccccc1Cn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21 11667446 KJYNRQOVFJRRIS-HNNXBMFYSA-N 375.428 4.177 0 40 GIAB O=C(NCCCN1CCCCC1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 11713512 HXOJTANOTHYBOZ-UHFFFAOYSA-N 390.487 4.009 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)Nc2ccc3c(c2)nc(CC)n3C)[nH]n1 12143789 MWEZUCHRLFWFRH-UHFFFAOYSA-N 389.459 4.177 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3cc(O)nc4ccccc34)s2)cs1 12396722 ZVJWUBPMIFWRSQ-UHFFFAOYSA-N 395.509 4.406 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1OC 12580974 RXTRHLSNIHCTEP-DEOSSOPVSA-N 375.468 4.461 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(N5CCOCC5)cc4)cc3c2C1 12639360 IDTDPMWTGJGILF-INIZCTEOSA-N 389.499 4.382 0 40 GIAB COc1ccc([C@H](CNC(=O)[C@H]2Cc3ccccc3S2)N2CCCCC2)cc1 12750831 QXUSGIVRYVPNOA-RBBKRZOGSA-N 396.556 4.055 0 40 GIAB C[C@H]1CCc2ccccc2N1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12760015 YMSTXSGRGYUOFU-KRWDZBQOSA-N 395.462 4.367 0 40 GIAB CCOc1ccc(-c2nc(Cn3cnc4sccc4c3=O)cs2)cc1OC 12790749 ITNMRLXHJRAFFE-UHFFFAOYSA-N 399.497 4.037 0 40 GIAB c1nc(Sc2nnc(CN3CCCC3)o2)c2c3c(sc2n1)CCCCC3 12808968 DJHGEBOIVZBFEL-UHFFFAOYSA-N 387.534 4.090 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)cc1 13008068 YOYJSQDKDLNFJA-UHFFFAOYSA-N 382.407 4.318 0 40 GIAB CC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Cl)cc1Cl 13572090 VTHSTNWJAYGKQJ-LLVKDONJSA-N 382.276 4.169 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1 14404398 YNZBZVYSDGRCKF-UHFFFAOYSA-N 398.850 4.193 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3cccc(N4CCCC4=O)c3)c2)cs1 14940548 RTANHQNEVLQSOM-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1c([C@H]2C(c3c(C)cc(C)cc3C)=NO[C@@H]2C)cc2c(c1OC)OCO2 15082538 GYFUEUKGYFWELE-KDOFPFPSSA-N 383.444 4.264 0 40 GIAB COc1cc(C=O)ccc1OCCCSc1nnc(Cc2ccccc2)o1 15422796 GXRQDUSXQTXNEA-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB CCc1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1 16735179 HXUMFBPSONTYOB-KTYKIUSQSA-N 393.899 4.085 0 40 GIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 17749817 KOCNXOISOTZEEE-LLVKDONJSA-N 385.420 4.064 0 40 GIAB Cc1ccsc1C(=O)N1CCC(c2nc(C)c(-c3ccncn3)s2)CC1 19238549 QUCYZWUFBMFYJY-UHFFFAOYSA-N 384.530 4.298 0 40 GIAB C[C@H](C(=O)N1Cc2ccccc2OC2(CCC(N(C)C)CC2)C1)c1ccccc1 19459381 ADDMBVWYQDRTBB-YFLGLAMVSA-N 392.543 4.454 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@@](O)(c2ccc(F)cc2)CC1)n1cnc2ccccc21 19499398 JHWBLXJADVTUNO-REWPJTCUSA-N 395.478 4.027 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1csc(C)c1 19571891 PGQKJUICCUJSLY-YPAWHYETSA-N 396.556 4.456 0 40 GIAB Cc1cccc(-c2noc([C@H](C)NC(=O)c3cc(-c4ccc(F)cc4)no3)n2)c1 19655948 JYKZNSKKYCYICE-ZDUSSCGKSA-N 392.390 4.330 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(-c2ccccc2Cl)no1 19660879 NKGWNZTWRYHUNK-UHFFFAOYSA-N 394.818 4.317 0 40 GIAB CC(C)C(=O)N1CCC(Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)CC1 19700225 INBUOZKKMMFOAV-UHFFFAOYSA-N 392.543 4.249 0 40 GIAB CCN(CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3cc(C4CC4)nn3C)c2)C1 19712235 INHHSHJRZREVIO-KNQAVFIVSA-N 396.535 4.112 0 40 GIAB Cc1cccc([C@](O)(c2ccccc2)[C@@H](CN2CCOCC2)c2ccccc2)c1 20440647 DGRSYBGFFBYEHK-IZZNHLLZSA-N 387.523 4.347 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N[C@H](C)CC 20456508 GYTNGTRHARALNX-QRWLVFNGSA-N 384.476 4.020 0 40 GIAB COc1ccc(SCC(=O)NCc2ccc(Cl)cc2Cl)cc1OC 20490153 SIKUZEJGLFJPMX-UHFFFAOYSA-N 386.300 4.419 0 40 GIAB COc1cccc([C@@H](NC(=O)/C=C/c2c(F)cccc2Cl)c2nccn2C)c1 24019388 BNIMSYVTOUZXLX-SQUSKLHYSA-N 399.853 4.140 0 40 GIAB CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCc3ccccc3C2)cc1 24260838 MWZOJPGJSAYBPZ-UHFFFAOYSA-N 392.528 4.068 0 40 GIAB CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3cc(C)cnc23)c1 24371244 ZLBGXSNTRNROJA-UHFFFAOYSA-N 386.473 4.141 0 40 GIAB Cn1cc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cn1 24646756 YXBNXTIRJCYZBC-UHFFFAOYSA-N 376.460 4.222 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NOCc1ccccc1 25036236 FHONMAPSXYBYEO-UHFFFAOYSA-N 390.270 4.408 0 40 GIAB CCOc1ccc(NC(=O)c2nc(SCC)ncc2Br)cc1 27743235 PFSGJBWUKBGGRZ-UHFFFAOYSA-N 382.283 4.002 0 40 GIAB O=C(CSc1nnc(-c2c(Cl)cccc2Cl)o1)Nc1ccncc1 27752552 NUQWLPYKORKOOP-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CC(=O)NCCc1ccc(C(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1 31798519 KZHONMNJIAOEKJ-HSZRJFAPSA-N 378.516 4.417 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 32904568 DSFRIKLGBRSFSO-FQEVSTJZSA-N 397.519 4.273 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)c1 32930773 WTBINSINYVIVKE-UHFFFAOYSA-N 389.455 4.379 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccccc1Cl 33317710 LJVAULUBNVVZQV-IBGZPJMESA-N 383.879 4.452 0 40 GIAB C[C@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)C1 36741211 CIHOOYRCGOLJIW-SBUREZEXSA-N 396.506 4.184 0 40 GIAB C[C@H](NC(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2 40033531 SQARJEOAUCXVCX-AWEZNQCLSA-N 396.418 4.062 0 40 GIAB CC(C)[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1Cl)c1ccccc1 40131631 SGVPCXCSNVMZKX-IBGZPJMESA-N 376.859 4.113 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)ccc1O 44889990 MJJRVKSERGATNF-CQSZACIVSA-N 396.374 4.152 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H](COCc2ccccc2)C1 49031556 XIJHDYAMTFAJSF-LJQANCHMSA-N 376.456 4.411 0 40 GIAB O=S(=O)(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccc2c(c1)CCC2 57734003 YIEXDPSBSZBYKQ-UHFFFAOYSA-N 384.404 4.003 0 40 GIAB COC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)cc1 67296280 OPQUCUBSEXGTRJ-LVWGJNHUSA-N 399.406 4.099 0 40 GIAB C[S@](=O)C[C@@H](NC(=O)c1cccc(OCc2cccs2)c1)c1ccccc1 72298097 ZCJSEDOBPGJOQP-NFQMXDRXSA-N 399.537 4.177 0 40 GIAB COc1cc(C(=O)NCc2ccc(OC(C)C)cc2)nc2c(C)cc(F)cc12 72329548 DTVKXWGJGBSTBA-UHFFFAOYSA-N 382.435 4.408 0 40 GIAB Cc1ccccc1-c1cncc(C2CCN(C(=O)c3scnc3C)CC2)n1 72359705 UFALQPYEPMZZLR-UHFFFAOYSA-N 378.501 4.237 0 40 GIAB COc1cccc(OCCc2cc([C@H]3CCN(Cc4ccc(F)cc4)C3)n[nH]2)c1 72371212 JSOAMIPFZRMPQF-SFHVURJKSA-N 395.478 4.168 0 40 GIAB Cc1cccc(Nc2cccc([C@@H]3CCCN3C(=O)Cc3csc(C)n3)n2)n1 72375423 ZZWUUOWVHISQJB-SFHVURJKSA-N 393.516 4.200 0 40 GIAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(CCc4cccs4)CC3)o2)cc1C 79102181 KAIIQOLXTFDCEQ-GOSISDBHSA-N 396.560 4.336 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)O[C@H](C)C3)c2)no1 84281529 NOCNQRZOYDQATK-AUUYWEPGSA-N 378.432 4.039 0 40 GIAB CC(C)OCCCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 95349689 UEHNEOXUMBXHEY-UHFFFAOYSA-N 380.945 4.428 0 40 GIAB Cn1nc(Br)c2c(N[C@@H](c3cccs3)C(C)(C)C)ncnc21 95964649 OFCRZKZEVLNJJI-NSHDSACASA-N 380.315 4.387 0 40 GIAB CCCCN(CC)C(=O)c1cc2c(c3ccccc3n2C)n1-c1ncccn1 96037293 IJJMLIXTWVHTBO-UHFFFAOYSA-N 375.476 4.174 0 40 GIAB O=C(NCc1ccco1)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96266588 OCOGLFXQOFDJOV-UHFFFAOYSA-N 394.456 4.075 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1 98091930 CWTYRVDJNWXVCS-DRMXPCRNSA-N 381.516 4.024 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 101176404 HCYCUAOHHQFOOQ-VSKRKVRLSA-N 384.435 4.046 0 40 GIAB Cc1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1F 121212666 CCIVUYKMSGDPAU-UHFFFAOYSA-N 395.506 4.079 0 40 GIAB O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 169340532 PBJCCXHBDNQZSF-GOSISDBHSA-N 390.405 4.019 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 216470142 HSOUZZOZTFAFJX-HNNXBMFYSA-N 391.464 4.349 0 40 GIAB Nc1cc(Br)cc(Cl)c1N1CCN(c2ccc(F)cc2)CC1 216881516 WJQUDMUEBRJCAH-UHFFFAOYSA-N 384.680 4.150 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 219581363 ZZPPPSUHHGJIBB-QZTJIDSGSA-N 387.451 4.410 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 222637176 OJKHTQHNKPOEPV-QFIPXVFZSA-N 398.522 4.399 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 223477535 HXHXIHXKHXTPAF-JOCHJYFZSA-N 394.446 4.215 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224110012 CDACKDFUZQPREP-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224125572 NZYPUNXBAMISTE-OAQYLSRUSA-N 398.572 4.253 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224457066 QXWSKVHLFWPATD-NRFANRHFSA-N 398.522 4.480 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225554934 OKSGSZKORGSLRZ-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB COc1ccc(-c2nnsc2C(=O)NCc2ccc(Cl)cc2Cl)cc1 225761498 XXGRDLUXNCGYJG-UHFFFAOYSA-N 394.283 4.451 0 40 GIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 408624632 VHXCVZMRZIOPFD-UHFFFAOYSA-N 398.919 4.398 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1 408629170 NMNAMENLQFJZGB-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB CCn1c(S/C(=C\c2ccncc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408635237 YNIOGHFUDSGYPK-PTNGSMBKSA-N 386.864 4.231 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1c(C)cccc1C 408989155 KFLGMMAKXLRGQH-LJQANCHMSA-N 379.460 4.081 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCc2cccc(O)c21 551479372 QHIJNQSBSPSUGJ-WZONZLPQSA-N 383.451 4.204 0 40 GIAB O=C(Nc1ccc2nc(C(F)F)[nH]c2c1)N[C@@H]1CCN(c2ccccc2F)C1 579439785 TYWQKYNVTVRZRL-GFCCVEGCSA-N 389.381 4.040 0 40 GIAB CSc1ncccc1C(=O)NC[C@H](O)c1ccc(-c2cccs2)s1 618255420 CIAJBOZAKLUHNV-LBPRGKRZSA-N 376.528 4.057 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C[C@H]2C)C1 622821774 RGZLGAHPYLQUHA-MISYRCLQSA-N 392.499 4.160 0 40 GIAB CC(C)CCN1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643566709 XGCRMQGMDDRPGZ-UHFFFAOYSA-N 386.580 4.379 0 40 GIAB Fc1ccc(N(Cc2nnc([C@@H]3CCCOC3)o2)Cc2ccccc2F)cc1 644253406 OOJVNCQSYIUHRQ-MRXNPFEDSA-N 385.414 4.449 0 40 GIAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1 1074436 HWSLNJBQEXNPCM-UHFFFAOYSA-N 386.561 4.112 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Cl)c2)N2C(=O)[C@@H](C)SC2=N1 2246727 HNKPJVWFOHBSCH-WBMJQRKESA-N 392.908 4.188 0 40 GIAB O=C(c1ccc(Br)cc1)c1cccc(CN2CCSCC2)c1 2515283 QXBJJVICPJSHSE-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4F)c3)no2)cc1 2797588 MZENCBSGHDUYRT-UHFFFAOYSA-N 376.391 4.286 0 40 GIAB COc1cccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1 3228112 YUOKSSAWSIXDJI-UHFFFAOYSA-N 389.407 4.115 0 40 GIAB O=C(COc1ncnc2ccccc12)NCCC(c1ccccc1)c1ccccc1 3346726 HZJXLSIXEZTXID-UHFFFAOYSA-N 397.478 4.347 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1 4109528 CAGBXDSVMWTIIQ-UHFFFAOYSA-N 385.895 4.041 0 40 GIAB Cc1ccc(C)c(CSc2ncnc3c2nnn3Cc2ccc(F)cc2)c1 4166477 QCMIINUIAZVNQN-UHFFFAOYSA-N 379.464 4.318 0 40 GIAB Cc1cc(C)cc(NC(=O)NCc2nnc(SCc3ccccc3)n2C)c1 4388949 WORWWXUHYGQALC-UHFFFAOYSA-N 381.505 4.046 0 40 GIAB Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C)s2)cc1 4392773 LALYKRMXSCZVSP-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccccc2)cc1C 4835587 OAGGWBQTJIIQNN-UHFFFAOYSA-N 394.544 4.415 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1cc(OC)ccc1OC 4909722 PKBJCVRRFSFIIZ-OAQYLSRUSA-N 395.434 4.188 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)n2)cc1 5211058 IOQASIVGODJVTR-KXBFYZLASA-N 392.528 4.455 0 40 GIAB CCOC(=O)c1c(NC(=S)NC(C)=O)sc2c1CC[C@H](C(C)(C)CC)C2 5614613 KUZAJNCMBIQONS-LBPRGKRZSA-N 396.578 4.299 0 40 GIAB CC(=O)Nc1ccc(-c2n(O)c(-c3ccccc3)c(-c3ccccc3)[n+]2[O-])cc1 6262450 OVELULBRQNFGJF-UHFFFAOYSA-N 385.423 4.318 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2ccc(F)cc2)n1 6464135 BJTPDCINZGLZOJ-UHFFFAOYSA-N 377.828 4.248 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCCC2)cs1 6680762 JSYXKYLDXGHVCG-UHFFFAOYSA-N 398.937 4.219 0 40 GIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3 7156516 SHXBJFXIBSBMMB-YRNVUSSQSA-N 387.222 4.346 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1cc2ccccc2o1 7616841 FXLHNOAZKDXJSS-UHFFFAOYSA-N 376.441 4.396 0 40 GIAB OC1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 8264363 GDHAKTWLPDEWEW-UHFFFAOYSA-N 388.496 4.381 0 40 GIAB COCCNCc1cc(Br)ccc1OCc1ccccc1Cl 8469120 APQGXPOACMBIGH-UHFFFAOYSA-N 384.701 4.418 0 40 GIAB COc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(C)cc2)cc1 8476300 GFQSPIWTOFMCCS-UHFFFAOYSA-N 398.466 4.181 0 40 GIAB CSc1ccccc1NC(=O)CN(C)[C@@H](C)c1nnc(-c2ccc(C)cc2)o1 9112051 TXQLGRFBNQNSPD-HNNXBMFYSA-N 396.516 4.398 0 40 GIAB Cc1csc2nc(CN3CCc4sccc4[C@H]3c3ccccc3)cc(=O)n12 9254620 KXNGTVYLOOHYJP-HXUWFJFHSA-N 393.537 4.274 0 40 GIAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 10109606 IJGVJXPUHUEHGW-SJLPKXTDSA-N 399.874 4.026 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)NCC1(c2ccccc2)CCCC1 10367881 XXAJACKDWVXIBC-UHFFFAOYSA-N 391.515 4.346 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1OCC 10543964 BNBAKBOLMNUVJD-CYBMUJFWSA-N 383.897 4.177 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1F 10970879 NIRZVXDQSDFDKQ-UHFFFAOYSA-N 397.475 4.347 0 40 GIAB C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1nc2ccccc2[nH]1 12539806 RCYDLTIRMVGEEM-ZDUSSCGKSA-N 380.448 4.401 0 40 GIAB CCOc1cccc2cc([C@@H](C)NS(=O)(=O)c3ccc(C(C)=O)cc3)oc12 12763959 YGVBKOBEVSZZAA-CYBMUJFWSA-N 387.457 4.074 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 12784180 MDYLQMQYONWUHZ-OAZIQKMDSA-N 381.472 4.479 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(F)cc1F 12915730 UTXCDNIRXBBTFM-JCVNQNCUSA-N 398.453 4.094 0 40 GIAB Cc1csc(-c2ccc(Oc3ccc4nnc(C(F)(F)F)n4n3)cc2)n1 12930343 KGILPMZYZFFXMT-UHFFFAOYSA-N 377.351 4.367 0 40 GIAB NC1=Nc2nc3ccccc3n2[C@@H](c2cn(Cc3ccccc3)c3ccccc23)N1 13027207 DWHKJPIEOSOJIE-QFIPXVFZSA-N 392.466 4.136 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)c3ccccc3C(=O)c3ccccc3)c2c1 13629969 HQASKDOLIHZITL-UHFFFAOYSA-N 398.462 4.380 0 40 GIAB biogenic CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 14001103 RLYBTIRMKKKQFR-UHFFFAOYSA-N 380.488 4.454 0 40 GIAB COc1ccc(C)cc1-c1csc(NC(=O)c2cnc3ccccc3n2)n1 15637734 YXVBLMPGTFYZEC-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB COc1ccc(C(=O)N(C)Cc2ccc(SC)cc2)cc1Br 17972371 NXWLXSLMYDIMDH-UHFFFAOYSA-N 380.307 4.452 0 40 GIAB COc1cccc(CN2CCCC[C@H]2c2n[nH]cc2-c2cc(C)no2)c1OC 19120947 AWGRCDWEAWQYLV-KRWDZBQOSA-N 382.464 4.118 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1OC)N[C@H](c1ccccn1)C2 19571520 QBUMGPPTFPMLKD-CVDCTZTESA-N 376.456 4.084 0 40 GIAB COc1ccc([C@@H](NC(=O)c2ccc(-n3nc(C)cc3C)cc2)C2CC2)cc1 19660015 UKKJMAXMQJPZDL-QFIPXVFZSA-N 375.472 4.379 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411092 QXEMSRJCJYGKFV-UHFFFAOYSA-N 393.424 4.159 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3ccc(OCC(C)C)cc3)sc2c1 20412384 DNAREOISLQVJPX-UHFFFAOYSA-N 384.457 4.370 0 40 GIAB Cc1cccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)c1 20417659 SWPBHYHIRYDOPO-HNNXBMFYSA-N 378.501 4.150 0 40 GIAB COc1ccc(-n2nc(Nc3cccc(OC)c3)c3c2C[C@H](C)CC3=O)cc1 20796939 AHCUUVVGMVLWHF-AWEZNQCLSA-N 377.444 4.398 0 40 GIAB COC(=O)c1ccc(CSc2nccn2-c2ccc(Br)cc2)o1 22316468 BLWHEVWBLMIROX-UHFFFAOYSA-N 393.262 4.307 0 40 GIAB Cc1ccc(N2C[C@](O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCCC3)cc1 22408149 ZYGWCQFJNOEFPQ-QFIPXVFZSA-N 387.450 4.247 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N[C@H]1CCCC[C@@H]1C(F)(F)F 22763284 DMNSGHXPRWOPSI-QWRGUYRKSA-N 393.331 4.292 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccnc1N1CCCC1 23956099 XAQLVBVWEQMVEW-UHFFFAOYSA-N 389.484 4.310 0 40 GIAB Cc1ccc2nc3c(c(C(=O)Nc4ccc(C(=O)N(C)C)cc4)c2c1)CCCC3 24763488 KNCKUWFXEUGJDM-UHFFFAOYSA-N 387.483 4.376 0 40 GIAB Cc1cc(C(=O)N2CCN(c3nccs3)CC2)c(C)n1[C@@H](C)c1ccccc1 24803240 NTQUJCPWAKTVPT-KRWDZBQOSA-N 394.544 4.133 0 40 GIAB CCc1ccc(Cn2nccc2NC(=O)CCc2cc(OC)ccc2OC)cc1 24835505 MYKOUKHVBVCBEX-UHFFFAOYSA-N 393.487 4.082 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N[C@H]1CCSc2ccc(F)cc21 24958259 BNMZCVPFEJBSGX-PKOBYXMFSA-N 392.540 4.200 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CSc3cc(F)ccc3F)s2)cc1 26111838 QFPRDYWRJTWGKA-UHFFFAOYSA-N 391.468 4.347 0 40 GIAB CCn1c(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)nc2ccccc21 26465234 YQTWMFWOGMKRPC-UHFFFAOYSA-N 391.397 4.178 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(CC)cc2)cc1C 27746481 NUWQIBGAEQILTM-OAHLLOKOSA-N 395.459 4.412 0 40 GIAB Cc1cc(C)c2oc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)cc(=O)c2c1 28288432 IFSSEDRUHBNJSO-KRWDZBQOSA-N 396.512 4.038 0 40 GIAB O=C(Oc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-n2cnnn2)cc1 29467857 JNTHWBGYNNCREP-UHFFFAOYSA-N 399.435 4.158 0 40 GIAB Cc1cc(C)c(CNC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)c(C)c1 32578885 UOYURNSXVULYMU-UHFFFAOYSA-N 393.487 4.480 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cn2)n1 32698082 AOLKOPGSOPIFHU-UHFFFAOYSA-N 390.443 4.178 0 40 GIAB CCc1ccc([C@@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2C)N(C)C)cc1 32733611 ODXOXNRQXPAZBY-JOCHJYFZSA-N 390.531 4.084 0 40 GIAB Fc1ccc(-c2nnn(CN3CCCC[C@@H]3c3nc4ccccc4s3)n2)cc1 32784177 RKIGNOVLVOIVPZ-QGZVFWFLSA-N 394.479 4.274 0 40 GIAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NCc3ccco3)n2)cc1 33012882 LVGGFOAZTPKTIS-UHFFFAOYSA-N 389.411 4.147 0 40 GIAB CCCCc1nc(C)c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)s1 40093320 WZICUCSSQOOFFN-MRXNPFEDSA-N 385.533 4.285 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)c1 40132802 TZQHTRQUYBQIHD-UHFFFAOYSA-N 394.450 4.158 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)cn1 40142449 RWLFBSGAKGJRFP-UHFFFAOYSA-N 398.488 4.395 0 40 GIAB Cc1nc2nc3ccn(CCC(C)C)c(=O)c3c(-c3ccccc3Cl)n2n1 40398386 IDBKJILQKWCWGW-UHFFFAOYSA-N 381.867 4.114 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)NCCCn3ccnc3)cc2)cc1 43435704 NZDMIRMIOIMWML-UHFFFAOYSA-N 380.448 4.286 0 40 GIAB COc1ccc(NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)cc1N1CCCC1=O 44519711 KXLZWIVCIGUQDW-UHFFFAOYSA-N 398.507 4.149 0 40 GIAB O=C(N[C@@H](CN1CCCC1=O)c1ccccc1)c1ccc(SC(F)F)cc1 48288067 AFWDPTSHLBVIBS-KRWDZBQOSA-N 390.455 4.095 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](NC)c1ccccc1 57396074 ZOYLEGWDKPTTCI-LJQANCHMSA-N 394.496 4.491 0 40 GIAB Cc1cc(=O)oc2cc(NCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc12 57668260 WEEBSVXIBBZDAL-INIZCTEOSA-N 390.483 4.270 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(OC)cc1)CO3 58088649 SJOMQNDATVRMGF-UHFFFAOYSA-N 379.456 4.415 0 40 GIAB biogenic COc1c(Cl)cc(C(=O)N(C)Cc2ncc(C)c(OC)c2C)cc1Cl 58413547 KHLJSKLTUXSOLJ-UHFFFAOYSA-N 383.275 4.295 0 40 GIAB Cc1cn2c(/C=C/C(=O)N[C@H]3CCCOc4ccc(F)cc43)c(C)nc2s1 64809521 POCKPUJAVQAWGG-BVBGJJFLSA-N 385.464 4.195 0 40 GIAB Cc1nc(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)c2ccsc2n1 67605603 LSHWESLVHRHMOG-UHFFFAOYSA-N 390.468 4.166 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)[C@@H]1C 69666232 JPHZOCNNWDCUCN-UBBRYJJRSA-N 378.516 4.489 0 40 GIAB Cc1ccc(Nc2nc(C)c(C(=O)NCCCN3CCCCC3)s2)c(C)c1 71326673 ZPBPEHHIMJUWIK-UHFFFAOYSA-N 386.565 4.418 0 40 GIAB C[C@H](C(=O)Nc1ccccc1)[S@@](=O)Cc1csc(-c2ccc(F)cc2)n1 71801132 AEPFNAONXGWAOP-ZBSNKRKSSA-N 388.489 4.225 0 40 GIAB O=C(NC[C@H](CO)Cc1ccc(Cl)cc1)c1cc(Cl)sc1Cl 72311752 MWZLKFALQBZYEI-SNVBAGLBSA-N 378.708 4.289 0 40 GIAB CCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 72324898 YTOLWCANJPGXME-OAQYLSRUSA-N 376.500 4.265 0 40 GIAB biogenic Cc1cccc(-c2cccc([C@@H]3CCCN(CC(=O)Nc4nccs4)C3)n2)c1 72348877 VSKWASINCUEUDL-GOSISDBHSA-N 392.528 4.332 0 40 GIAB NC(=O)c1oc2ccccc2c1NC(=O)c1cc2cc(Br)ccc2o1 84587631 USXWVNPNIFCCCZ-UHFFFAOYSA-N 399.200 4.293 0 40 GIAB COc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1 94992840 OPJPYBZUIUGZON-UHFFFAOYSA-N 382.514 4.472 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1C 97134661 JUWPDWGQEPGRCS-CQSZACIVSA-N 378.428 4.454 0 40 GIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100705757 NENICZBEIUETKY-CMJOXMDJSA-N 397.519 4.102 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1 222638803 HJGFAQNWLFRMIH-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 223062745 ICLNQRQKWCUBHP-RTWAWAEBSA-N 398.576 4.397 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 223270666 LNLWAUIDFCIXML-NRFANRHFSA-N 380.532 4.260 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CSc1ccccc1 224327758 QNHHBHWIQVWKPB-UHFFFAOYSA-N 392.480 4.339 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224728838 GXHNZOVJMYCTSY-HXUWFJFHSA-N 396.531 4.098 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444601 JKJFWTBKHVRQOD-LEWJYISDSA-N 394.559 4.220 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)cc1 225516570 ZVABLFLMRSCLJI-LJQANCHMSA-N 398.572 4.337 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225686162 NVVCQWXZDKBLQI-RUZDIDTESA-N 396.534 4.478 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NC2(c3cccnc3)CCCC2)c1 225864293 HPPYETPWCRQLCB-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCC3)n2)C1 226009502 RXNXYJIYXCWVHG-CHWSQXEVSA-N 381.977 4.231 0 40 GIAB Cc1ccc(NC(=O)N2CC[C@H](Oc3ccc(Br)cn3)C2)cc1C 238885306 PXLGSXMAESQOQV-INIZCTEOSA-N 390.281 4.146 0 40 GIAB Cc1ncc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cn1 257211029 BXFUSSYYRIFIOX-PZJWPPBQSA-N 399.922 4.333 0 40 GIAB Cc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)on3)C2)c1 257298894 RNSHNRNBHQQBPI-LJQANCHMSA-N 381.520 4.425 0 40 GIAB CC(C)(C)CNc1cc(-c2c[nH]nc2[C@H]2CCN(C(=O)C3CCC3)C2)ccn1 257342400 ZOJZSWQVNSXKEM-KRWDZBQOSA-N 381.524 4.046 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)c1 260828390 OWPIMICDNOEALD-CYBMUJFWSA-N 380.307 4.206 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CCC(Oc2ccncc2Cl)CC1 390825866 KAWBVKOFQGEKSR-UHFFFAOYSA-N 381.863 4.209 0 40 GIAB CCc1ccc(C2=NN(C(=O)CCc3ccccc3)[C@](O)(C(F)(F)F)C2)cc1 409101728 QTFMGEHKALXTEC-HXUWFJFHSA-N 390.405 4.069 0 40 GIAB COc1cccc(NC(=O)NC[C@H](c2csc3ccccc23)N(C)C)c1OC 575620736 LSRNNRBIWKPULK-QGZVFWFLSA-N 399.516 4.343 0 40 GIAB C[C@@H]1CC2(CCC2)CN1C(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 579790977 KSUTYMBQSZZGCK-QGZVFWFLSA-N 398.528 4.457 0 40 GIAB C[C@H](CC(=O)N[C@@H]1C(=O)N(C)Cc2ccccc21)c1ccc(C(F)(F)F)cc1 623274925 YGFWWKNGRZNXMZ-YJYMSZOUSA-N 390.405 4.029 0 40 GIAB CN(C[C@H]1C[C@@H](O)C1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)nc1 626534701 ZUBWZNPVUNZCPE-VDISTLRHSA-N 380.275 4.290 0 40 GIAB Cc1ccc(CCC2CCN(C(=O)CN3CCC(OC4CCC4)CC3)CC2)cc1 1618644938 AAKPDLXNSYUCJX-UHFFFAOYSA-N 398.591 4.200 0 40 GIAB CCc1nn(C)c(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)c1C 2037846194 UZAHZUIJTOEIJO-UHFFFAOYSA-N 397.498 4.225 0 40 GIAB Cc1ccc(OC(=O)c2ccc(Br)o2)c(-n2nc3ccccc3n2)c1 675929 BLMOLNBLRKGYLG-UHFFFAOYSA-N 398.216 4.304 0 40 GIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 854230 VFTSSJVTISCCQE-UHFFFAOYSA-N 392.546 4.107 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2ncnc3sc(C)c(C)c23)c1 886413 CASLJRMJMQJPQY-UHFFFAOYSA-N 389.502 4.056 0 40 GIAB Cc1cc(Br)c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C 980873 PTGLQAVWZZDGGN-HNNXBMFYSA-N 397.313 4.404 0 40 GIAB CCc1cccc(-n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)c1 2375088 YTODPQAMNYVJJY-CQSZACIVSA-N 387.487 4.247 0 40 GIAB COCCCNc1nc(SC(C)C)nc2sc3c(c12)CC(C)(C)OC3 2413524 KDLPEYWBCBAARI-UHFFFAOYSA-N 381.567 4.492 0 40 GIAB CCN(CC)CCNc1nc(SC)nc2sc3c(c12)CC(C)(C)OC3 2424851 DWPODXCNNSXFHS-UHFFFAOYSA-N 380.583 4.018 0 40 GIAB O=C(Nc1cc(O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 2582953 WGBZDECNYLZYRE-UHFFFAOYSA-N 375.380 4.451 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 4064717 LWQHKEIAYIBFPQ-SSPYTLHUSA-N 395.499 4.212 0 40 GIAB biogenic COc1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1OC 4120305 OFMGYSWDDQYSJB-UHFFFAOYSA-N 384.501 4.066 0 40 GIAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccccc1F 4518661 FEZXKBBKZYXRLY-UHFFFAOYSA-N 399.495 4.309 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 5985643 OMJKHCMOLBCRAY-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(Br)c1 6224756 UNCREAPQRRJYIG-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB C[C@@H](CCCNC(=O)Nc1ccc(F)cc1)CNC(=O)Nc1ccc(F)cc1 6408855 JINHQKMLODGJFL-AWEZNQCLSA-N 390.434 4.324 0 40 GIAB C[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc2ccccc2n1)c1ccc(F)cc1 6558683 BTIYCDMAQYFWSO-UGQPTUNDSA-N 392.430 4.196 0 40 GIAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4ccccc4Cl)C3=O)ccc2c1 6578682 ZNMNEDFMWZTLLK-QFIPXVFZSA-N 394.858 4.469 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)c1ccccc1I 6615586 ZJAKPWSUTITBNR-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccccc2F)cc1 6630419 MVSMSINUWVWFFS-UHFFFAOYSA-N 378.403 4.244 0 40 GIAB CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12 6662548 MSXPGGQDLHVJGC-UHFFFAOYSA-N 392.864 4.263 0 40 GIAB CCOc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2cccnc2)cc1 6831466 NSRJFODFVSQMTB-LJQANCHMSA-N 396.516 4.389 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1=O 7928250 WGRDFSXUDWGKMA-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2cc(OC)cc(OC)c2)cc1OC 7969793 RMPDIKXRJJRFRH-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COc1cccc(Cl)c1 8009778 CHKPAOXBNPVSGH-UHFFFAOYSA-N 383.879 4.180 0 40 GIAB CCCCOc1ccc(C2=N/C(=C\c3ccc(NC(C)=O)cc3)C(=O)O2)cc1 8180078 WLWNDBIDGCWMKC-ZHZULCJRSA-N 378.428 4.168 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)c1 8370024 XGNWAOUYLISNEI-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 8488744 XAOISFWXNNZDDV-AWEZNQCLSA-N 394.500 4.273 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3nc4ccccc4s3)c(=O)oc2c1 8741144 MEPRZXJZGHVIIB-UHFFFAOYSA-N 394.452 4.291 0 40 GIAB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3C)n2CCO)cc1OC 9317416 ULLXEJOCVOLAOO-DQRAZIAOSA-N 384.501 4.075 0 40 GIAB CC(=O)Nc1ccccc1OCc1cc(=O)oc2cc(Br)ccc12 10801219 KUZWARWBISVIAV-UHFFFAOYSA-N 388.217 4.093 0 40 GIAB Cc1csc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)n1 11444049 TZWYXHUTKCPCEL-UHFFFAOYSA-N 384.841 4.254 0 40 GIAB CN(C)c1ccc(NC(=O)Cc2csc(SCc3ccncc3)n2)cc1 11856116 BKDSWRSAGRRPJV-UHFFFAOYSA-N 384.530 4.078 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3Cc3ccccn3)cc2n1 12223007 NXGHSCPKGKENRO-INIZCTEOSA-N 375.398 4.179 0 40 GIAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NC2CC2)CCOCC1 12329318 LNNXCKGEZUIXRV-UHFFFAOYSA-N 383.463 4.119 0 40 GIAB O[C@@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1 12391216 CMCSTRPAGBNPKS-RXVVDRJESA-N 376.541 4.140 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)COc3ccc(F)cc3)s2)cs1 12396479 WZCQTYJPYXYIAX-UHFFFAOYSA-N 376.478 4.057 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1c(F)cccc1F)O[C@@H](C)C2 12536678 SAUIWTMOCVUBDR-NWDGAFQWSA-N 376.403 4.126 0 40 GIAB O[C@H](COc1ccc(Cl)cc1)Cn1c(-c2cscn2)nc2ccccc21 12541107 MEBRBLMTFGDIBE-AWEZNQCLSA-N 385.876 4.253 0 40 GIAB C[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 12886849 SAURDOVVGVPZAG-OXQOHEQNSA-N 398.478 4.001 0 40 GIAB C[C@@H](CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21)NC(=O)c1ccccc1 12985949 IWMKSIIVEGYREV-SUMWQHHRSA-N 388.920 4.202 0 40 GIAB O=C(Nc1ccc(CN2CCOCC2)cc1)Nc1cc(Cl)ccc1Cl 13324881 FEXIITQFVGFBJK-UHFFFAOYSA-N 380.275 4.470 0 40 GIAB Cc1cccc(NC(=O)c2nnc3c(-c4ccc(F)cc4)c(C)nn3c2C)c1 13610769 BQTJEMDCKHKFCS-UHFFFAOYSA-N 375.407 4.108 0 40 GIAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1 13718522 MDTLFNUSDOUHMY-OAQYLSRUSA-N 396.450 4.153 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3ccco3)[C@H]2c2cccs2)cc1 14057712 VJEPMLMUZHCVFS-NQIIRXRSSA-N 394.496 4.402 0 40 GIAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC)cc1 15729993 AMUMVVSJJPROLQ-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3ccc(F)cc3)n2)cc1 18700129 WTQIYUQNGMJUJN-UHFFFAOYSA-N 397.475 4.157 0 40 GIAB Cc1ccc([C@@H](C)C(=O)N2CCC[C@H]2c2nc(O)cc(-c3cccnc3)n2)cc1 19136013 RYNIJKALDBMPJA-UZLBHIALSA-N 388.471 4.020 0 40 GIAB Cc1cccnc1NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 19160540 XINWGJNPRUKTKH-UHFFFAOYSA-N 398.816 4.312 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccn2)C1 19529157 RMZPYSFAZJHFAN-SANMLTNESA-N 399.538 4.320 0 40 GIAB CCOc1ccc(CN(C)C2CCC3(CC2)CNCc2ccccc2O3)cc1 19533171 GWRDECCKLRUHFP-UHFFFAOYSA-N 380.532 4.381 0 40 GIAB COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)on3)C2)c1 19565132 YEQKYNOMSZGOKG-GOSISDBHSA-N 397.519 4.125 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)C1 19580467 XCGYQVMOZNWUAQ-SANMLTNESA-N 399.538 4.272 0 40 GIAB CN(C)CCN(Cc1cccs1)Cc1coc2ccc(Cl)cc2c1=O 19582682 MXCMFRVABZPBBH-UHFFFAOYSA-N 376.909 4.072 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3F)o2)c1 19603637 VFDXKDHVDBTICW-UHFFFAOYSA-N 393.823 4.395 0 40 GIAB Cn1nccc1CN1CCC[C@@H](c2ccc(Cc3c(F)cccc3F)cn2)C1 19690292 XZHRHEVBPUKEEM-QGZVFWFLSA-N 382.458 4.064 0 40 GIAB CCC(=O)N1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(C(F)(F)F)cc1 19713758 ZBORCHCRRAYLEV-YLJYHZDGSA-N 396.453 4.378 0 40 GIAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 20111676 MQGNPMPKEAPDKH-LJQANCHMSA-N 395.499 4.424 0 40 GIAB biogenic COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccc(Br)cc1 20138272 XQOQBIDNWBZXPP-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 21822266 JFLYHTYNRNQOFY-NRFANRHFSA-N 399.538 4.498 0 40 GIAB CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC(C)CC2)cc1 22853337 QBUUTMIHXONDAN-GOSISDBHSA-N 384.549 4.443 0 40 GIAB Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc(Cl)ccc1Cl 27933059 NRDJBJNVWNZDQP-UHFFFAOYSA-N 380.197 4.337 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1 28293635 BGFPXFCVLPEJJE-OAHLLOKOSA-N 399.878 4.308 0 40 GIAB COc1cc(CN[C@@H](c2ccc(F)cc2)c2nccn2C)cc(Cl)c1OC 30644649 SJRIBEMZWRJUQZ-SFHVURJKSA-N 389.858 4.109 0 40 GIAB CCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4C)cc3)nn12 30822843 SYBOZDRARNTSIT-UHFFFAOYSA-N 391.500 4.044 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nccn2-c2cccc(C)c2)c(F)c1 32801650 AJEIDWQJZXZPDV-UHFFFAOYSA-N 383.448 4.253 0 40 GIAB Cc1ccc(S(=O)(=O)NCCCc2nc3ccccc3s2)c(Cl)c1 32901265 DYKUWNDWBQJDOG-UHFFFAOYSA-N 380.922 4.169 0 40 GIAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCC[C@H](C)C3)c(O)n2n1 36066075 SBKVRWLEOAJXDC-XHDPSFHLSA-N 376.913 4.280 0 40 GIAB COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3Cc2ccccc2)cc1 36616042 UUJFZRYUIZYZHK-UHFFFAOYSA-N 386.455 4.357 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(Cc2cc(C)no2)CC1 40103329 FPUNEYFWNAYMEI-UHFFFAOYSA-N 390.915 4.111 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(F)(F)c1ccccc1 40114700 GNDIEFOLRODSGG-UHFFFAOYSA-N 382.414 4.402 0 40 GIAB CCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 40150828 HOQPQTPNLWHVMN-LJQANCHMSA-N 394.475 4.060 0 40 GIAB CCn1c(CNC(=O)c2ccc(COc3ccccc3)o2)nc2ccccc21 49590130 GJCDDGBNRAYZSJ-UHFFFAOYSA-N 375.428 4.158 0 40 GIAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C[C@@H]2CCCO2)C1 54114378 PDOPTYGZAWPFNW-HNNXBMFYSA-N 395.455 4.402 0 40 GIAB CCCc1noc2nc(C3CC3)cc(C(=O)Nc3nnc(C(F)(F)F)s3)c12 60615693 WQIDPAQOIFYTHZ-UHFFFAOYSA-N 397.382 4.175 0 40 GIAB C[C@H](OC(=O)c1cn(-c2ccccc2Cl)nn1)c1cnc2ccccc2c1 62581786 GYIRBXOSNCPLLC-ZDUSSCGKSA-N 378.819 4.387 0 40 GIAB O=C(CCc1ccsc1)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 70038823 RNLFEZRLBNNHDM-UHFFFAOYSA-N 391.924 4.101 0 40 GIAB O=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c3cccc1c23 71835795 ZCVBKUMFWLUYTO-UHFFFAOYSA-N 392.358 4.225 0 40 GIAB N[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(Br)cc1 72227792 PTOCXHUOOLZTDU-ZIAGYGMSSA-N 386.076 4.171 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@@H](C)c3nc(C(C)(C)C)no3)cs2)cc1 72303560 OMGNGYXLROYRRC-ZDUSSCGKSA-N 384.505 4.219 0 40 GIAB COc1ccccc1Cc1cccc([C@H]2CCCN(C(=O)c3ccncc3)C2)n1 72349176 JANRJWPUPHUXFK-FQEVSTJZSA-N 387.483 4.096 0 40 GIAB COc1cccc(-c2cncc([C@H]3CCCN(C(=O)Cc4ccccc4)C3)n2)c1 72359447 YBPGRNRZTHAFLI-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB COc1cccc(-c2nc(CC(=O)Nc3cccc4c3ccn4C)cs2)c1 72400856 VQMJJDWMDANJGQ-UHFFFAOYSA-N 377.469 4.492 0 40 GIAB Cc1nnc(C2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)s1 77099429 XTNJYQFPHOUPGW-UHFFFAOYSA-N 391.496 4.490 0 40 GIAB CN(C(=O)CSc1ccc(F)c(F)c1)[C@H]1CCCN(c2ccccc2)C1 79358456 RBUWVNHRTOPFNM-INIZCTEOSA-N 376.472 4.184 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3ccccc3S(C)(=O)=O)sc2C)s1 95947732 FGURZFXJEIDBMM-UHFFFAOYSA-N 392.527 4.144 0 40 GIAB Cc1nc([C@@H](NCc2cc(C)c(Br)s2)c2ccccc2)n[nH]1 95967379 YIJUVBANWGVNBJ-AWEZNQCLSA-N 377.311 4.125 0 40 GIAB CC(C)c1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cccs4)o3)CC2)[nH]n1 100156265 YNMGJNOSHWRVGE-OKILXGFUSA-N 399.520 4.348 0 40 GIAB CC(C)(C)C(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)C2CCC2)c2nccs2)CC1 100223398 SUEPABAYXIJJMJ-UXLLHSPISA-N 391.581 4.069 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3cccc(Br)c3)n(C)c12 100878921 OVKLNGNEKPNBHA-HTXNQAPBSA-N 391.290 4.142 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(n2ccnc2)CC1 105354035 AFPDENUWZCCHGL-UHFFFAOYSA-N 381.411 4.079 0 40 GIAB Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/SC(=O)NC2=O)cc1 113830677 QSKVIIJZZWNRCH-GZTJUZNOSA-N 389.860 4.430 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1 211971093 XPDPWGFATVLCML-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 222625481 USKPCIBNNHDMKF-ONGXBYRLSA-N 390.512 4.470 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223546663 GFOKZKVOVGIJLE-CQSZACIVSA-N 393.314 4.089 0 40 GIAB O=C(COc1cccnc1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257221173 DNUSTLFLRRDDBB-IBGZPJMESA-N 397.862 4.056 0 40 GIAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCC4)no3)C2)c1 257341530 ZKSWTJCUWKSOQH-SFHVURJKSA-N 397.519 4.125 0 40 GIAB CCC1CCC(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 408708928 VKVLPHVWJBIZQM-BBBYJDLNSA-N 382.426 4.143 0 40 GIAB O=C(c1ccc(F)c2ccncc12)N(Cc1ccccc1)[C@@H](CO)C1CCC1 616463230 VHNYUZCBKCYTFS-QFIPXVFZSA-N 378.447 4.177 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)CCCn2ccnc2)Cc2ccccc21 643553504 XOYCZSSOVHSTTD-UHFFFAOYSA-N 396.535 4.009 0 40 GIAB CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1 718682 AGWQKXRHGLSDEX-CRAIPNDOSA-N 393.892 4.106 0 40 GIAB O=c1oc2ccc(Br)cc2cc1-c1nnc(-c2cccs2)o1 846055 UJKXWEYONITLCY-UHFFFAOYSA-N 375.203 4.334 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 868785 UKAUPWVVVABNBV-QFIPXVFZSA-N 380.465 4.483 0 40 GIAB Cc1ccc(CN2C(=O)S[C@@H](Nc3ccc(Br)cc3)C2=O)cc1 1018888 MPNVKOXMHXWRLH-OAHLLOKOSA-N 391.290 4.391 0 40 GIAB CC(C)(C)OC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2251142 BWJROQGKFJKQQN-UHFFFAOYSA-N 378.407 4.250 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](Nc2ccccc2)C(Cl)(Cl)Cl)cc1 2254507 CSMBUUYTJDPHOO-CQSZACIVSA-N 393.723 4.082 0 40 GIAB COc1ccccc1NC(=O)CSc1nc(C)nc2c1oc1ccccc12 2410980 MPWSTTFHBINQBI-UHFFFAOYSA-N 379.441 4.424 0 40 GIAB CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)Nc1ccccc1-2 2740578 ZJMNGTNNXNNAOI-SFHVURJKSA-N 396.472 4.171 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 3093393 MFMSHXVAXOEQAO-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1nc(C(=O)Nc2ccc(F)cc2F)nn1-c1ccc(Cl)cc1Cl 3111136 LMZSAKHDKOJJDR-UHFFFAOYSA-N 383.185 4.413 0 40 GIAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc(Cl)cc1Cl 3256626 RFWXYGMTORZSTP-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB COc1ccc(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1 3328968 FCCMTZPDSXFRSL-UHFFFAOYSA-N 376.408 4.197 0 40 GIAB O=C(COC(=O)CSc1ccc2ccccc2c1)NCc1ccc(Cl)cc1 3360311 OZHYQQOAMWEFND-UHFFFAOYSA-N 399.899 4.445 0 40 GIAB Cc1cc2nnc(SCC(=O)NCCCc3ccccc3)n2c2ccccc12 3496089 XETCNHNTVVPXMI-UHFFFAOYSA-N 390.512 4.032 0 40 GIAB CC1CCN(CCc2nc3cc(NC(=O)Nc4ccccc4)ccc3n2C)CC1 4037582 SLKSMRTUBKICIW-UHFFFAOYSA-N 391.519 4.492 0 40 GIAB CC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@@H](c2cccc(Br)c2)NC(=O)N1 4113603 WNLJWEPIEFUHGN-XHDPSFHLSA-N 395.297 4.055 0 40 GIAB O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl 5015346 SMDQHIAPRXGYRK-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 5184634 YIIAOJZZSHUWAJ-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2 5405865 FNNRSGJEAIONQZ-SFHVURJKSA-N 377.387 4.186 0 40 GIAB Cc1ccc2c(c1)C1=C([C@H](c3cccs3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 5516553 NPKPSTXPHUZRKY-RTWAWAEBSA-N 399.479 4.256 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1nn(-c2ccccc2)c(=O)c2ccccc12 6790566 NXAPLYPAXCXHQB-UHFFFAOYSA-N 381.435 4.127 0 40 GIAB CC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 6905966 UMCVVQDHCSSWNB-MRXNPFEDSA-N 384.863 4.034 0 40 GIAB CN(Cc1cccs1)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 7160897 FKMVDIOCEYUFOU-UHFFFAOYSA-N 397.447 4.461 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 7717864 BUOLYRKSJWPCKR-YCRPNKLZSA-N 396.487 4.071 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)[nH]1 8133191 KXPOUDFCGJJGOX-UONOGXRCSA-N 386.546 4.151 0 40 GIAB CC(=O)N[C@@H](CC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 8232691 BRYWLCATZHASJF-FQEVSTJZSA-N 396.874 4.484 0 40 GIAB C[C@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O 8268075 GDPJSUUAVKRPTI-CCNLRRDASA-N 394.496 4.277 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1c(F)cccc1F 8312969 XHBLJYUONKXVKR-UHFFFAOYSA-N 387.455 4.393 0 40 GIAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)cc1 8372487 ZAQZEBGRBQUADN-UHFFFAOYSA-N 394.544 4.318 0 40 GIAB O=C(NCc1ccccc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9071518 APFONJPXZQSYGD-UHFFFAOYSA-N 397.478 4.440 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)CNc2ccccc2C(N)=O)c2ccccc21 10844836 XZYVLXUUQFNCKH-UHFFFAOYSA-N 383.451 4.239 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cc(C(C)C)nn3C)[C@@H]3CCCC[C@H]32)cc1 12162421 OLTCEPRGEMPZBB-UBBRYJJRSA-N 381.520 4.254 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc(C)c1C 12535052 YHLPVVADAGAYDC-UHFFFAOYSA-N 389.521 4.208 0 40 GIAB COc1ccc([C@H](NCC(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1 12858384 OQQQLURBZFZZAK-XMMPIXPASA-N 390.483 4.330 0 40 GIAB C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)O 12860944 XFNYGKWBCJHCQE-ZFYVMIOISA-N 390.520 4.375 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CN2CCC(CCc3ccc(C)cc3)CC2)cc1 12912595 WEBCXVKWDBUCER-UHFFFAOYSA-N 393.531 4.237 0 40 GIAB O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 13678256 IXQWMNJWCMXQFE-MLPAPPSSSA-N 398.223 4.374 0 40 GIAB COc1ccc(Cc2nnc(SCc3c(F)cccc3Cl)n2C)cc1 14091548 FKDVATBPYYPBIT-UHFFFAOYSA-N 377.872 4.499 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 14187015 CLYIXBSEHDUQES-UHFFFAOYSA-N 382.485 4.490 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Br)cc2C)c(OC)c1OC 15649734 IXWCJXMXWJKAKV-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB Cc1cccnc1N(Cc1cccs1)C(=O)c1cc2ccccc2oc1=O 15833093 LRKCRCODZLFKLJ-UHFFFAOYSA-N 376.437 4.405 0 40 GIAB Cc1c(NC(=O)c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 16019761 ZFRFNTPCAFHUCS-UHFFFAOYSA-N 376.243 4.044 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccn2)C1 19591318 OLAIVQSHVPMANF-AREMUKBSSA-N 399.538 4.320 0 40 GIAB COc1ccc(SCC(=O)NCCSCc2ccccc2C)cc1OC 20451639 ZDFGGXWEEAEFIT-UHFFFAOYSA-N 391.558 4.154 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Oc3ccccc3Cl)o2)cc1 20899653 FJNXBPPIGLZQEX-UHFFFAOYSA-N 376.821 4.096 0 40 GIAB CN(C)[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1cccs1 23881790 PDNNXZTXODEYBV-KRWDZBQOSA-N 378.497 4.405 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2cccnc2SC(F)F)cc1 24650038 PQEOAIBZTCCGJE-UHFFFAOYSA-N 379.476 4.168 0 40 GIAB CC(=O)Nc1ccc(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1 25066876 KVCWKZFSEBYDGQ-UHFFFAOYSA-N 377.469 4.237 0 40 GIAB COc1ccccc1OCC(=O)NC[C@@H](c1ccc(C)cc1)N1CCCCCC1 27584422 ALTYNEBCACOOQL-NRFANRHFSA-N 396.531 4.116 0 40 GIAB CCc1ccc(NC(=O)c2nnc(CN(C)[C@H]3CCc4ccccc43)s2)cc1 29713893 ZAFDMFIVQGPEBF-IBGZPJMESA-N 392.528 4.472 0 40 GIAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CC(=O)N(C2CC2)C1 30885883 AVKVYTFJDVIEPC-JNYXMARXSA-N 378.516 4.104 0 40 GIAB O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1cccs1)c1ccco1 32098224 JIEXRUXOSLLQLG-UHFFFAOYSA-N 382.850 4.048 0 40 GIAB Cc1nc(COc2cccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)cs1 32209527 ZTLNRPZEUXKMKG-UHFFFAOYSA-N 396.468 4.031 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@H](O)c1ccc(Cl)cc1 32760836 HLAOQWOXYGBWFO-ZDUSSCGKSA-N 378.906 4.297 0 40 GIAB CCN(CCCNC(=O)Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 32841727 CAPPEJULEATDQW-UHFFFAOYSA-N 390.531 4.064 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H](c1ccccc1Cl)N1CCCC1 33028461 KXFGXQBORGDDKC-LHUXKHBRSA-N 398.890 4.035 0 40 GIAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=S)N[C@@H]1c1ccsc1 36785786 MSUSAXYSKXAHNZ-GOSISDBHSA-N 399.541 4.063 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 40040461 FDPGDHGJQVODHG-KRWDZBQOSA-N 392.484 4.494 0 40 GIAB Cc1[nH]c2c(C(=O)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)cccc2c1C 48237371 ZBUWDHKRFGGVJQ-OKILXGFUSA-N 378.476 4.046 0 40 GIAB O=C(NC(c1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccnc1 49548579 JQYUJCJLQMDPDH-UHFFFAOYSA-N 387.283 4.313 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)cc1F 58151766 AYJNSMIVZZPYIN-IAGOWNOFSA-N 396.890 4.483 0 40 GIAB CCC(CC)(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1 58317007 CJMVDDWHRRYCGP-UHFFFAOYSA-N 379.909 4.189 0 40 GIAB CSc1ccc(Cl)c(C(=O)NCC(C)(C)c2ccc3c(c2)OCO3)c1 60214647 JEWMLYDACQYMHF-UHFFFAOYSA-N 377.893 4.498 0 40 GIAB CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 64527220 IYYNPUHFNMCJEM-UHFFFAOYSA-N 388.349 4.145 0 40 GIAB CC(C)c1noc([C@@H](C)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)n1 66830893 YBXJRGUMMKVYAL-CQSZACIVSA-N 391.903 4.147 0 40 GIAB O=C(Nc1ccc(N2CCOC2=O)cc1)N1CCC[C@H](c2ccccc2)CC1 67280375 JIVBMPVPYBXDJI-SFHVURJKSA-N 379.460 4.445 0 40 GIAB CC(=O)Nc1cc(NC(=O)[C@@H]2CC(c3ccc(Cl)s3)=NO2)ccc1Cl 67938109 ZZGPUEAAAYMDEW-ZDUSSCGKSA-N 398.271 4.145 0 40 GIAB C[C@H](NC(=O)c1csc(-c2ccco2)n1)c1cccc(N2CCCC2=O)c1 70038869 LSXIQRMXGDWRAK-ZDUSSCGKSA-N 381.457 4.021 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1ccc2c(Cl)cccc21)CC3 72325043 SCXXDPIJASYDDP-UHFFFAOYSA-N 393.874 4.370 0 40 GIAB biogenic Cc1cnc(C(=O)N2CCC[C@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cn1 72353937 YTKREEXKLINGKT-NRFANRHFSA-N 386.499 4.099 0 40 GIAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCN1Cc1cnc(C)s1 72370323 FQQHTJTYIDVJPX-CQSZACIVSA-N 385.558 4.233 0 40 GIAB O=C(Nc1cc(Cl)ccc1O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O 80358047 IDWIZXOTFSIUII-HXUWFJFHSA-N 392.842 4.381 0 40 GIAB Cc1ccc2c(CC(=O)N[C@H](c3c(C)nn(C)c3C)C(F)(F)F)coc2c1C 84209951 OLIMGOBPPHMIOR-LJQANCHMSA-N 393.409 4.362 0 40 GIAB Cc1cccn2cc(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)nc12 84247924 SZRTTWPTAFEFNA-UHFFFAOYSA-N 380.448 4.010 0 40 GIAB Cc1ccc(C)c(NC(=O)c2nc3c(s2)CCCN3c2ccc(C)nn2)c1 96037466 JMEPJDQWVZHZSQ-UHFFFAOYSA-N 379.489 4.195 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12 96155265 QPKGCHVVQZRWHG-UWJYYQICSA-N 399.498 4.496 0 40 GIAB Cc1ccc2s/c(=N/C(=O)c3ccc(Br)cc3)n(C)c2c1C 100878897 YOEVNIVCXOWVPM-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB O=C1[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C(=O)N1c1ccc(Br)cc1 102627436 JJHNBHCWOKZOGZ-RKWNZTQVSA-N 396.284 4.378 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1cccnc1 222598145 JOLBTLIYHUYHCJ-IWMITWMQSA-N 389.528 4.473 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223045690 UZYFJPGZBQDXJM-LJQANCHMSA-N 398.572 4.421 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3=CCCCC3)cc2C)cc1 224090487 RRSFKIUSELKJJZ-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224660999 MSZDARIPSIYAOF-IBGZPJMESA-N 380.532 4.125 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225128772 ZHMNZOOFTNPSGY-UXHICEINSA-N 396.531 4.014 0 40 GIAB C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)COc1ccc(Cl)cc1Cl 225599414 ALLDFPLYLHPBRW-LBPRGKRZSA-N 380.271 4.055 0 40 GIAB CNc1cc([C@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)ccn1 257238957 HNFXFGFRAWQSEZ-OAQYLSRUSA-N 378.520 4.087 0 40 GIAB CC(C)(C)C(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)C2CCC2)c2nccs2)CC1 257306408 SUEPABAYXIJJMJ-BFYDXBDKSA-N 391.581 4.069 0 40 GIAB COc1ccc(CSCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 408564682 DOJNFIUSGZQPOB-UHFFFAOYSA-N 386.517 4.095 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408603343 GLQVENYAJURFNN-CQSZACIVSA-N 394.924 4.368 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(OC)c1C 409007959 SWQHRHHMCGMFPD-AQTBWJFISA-N 383.469 4.291 0 40 GIAB CCOc1cc(CNc2ccccc2)cc(I)c1OC 409114305 GXJXJKKOACOFSK-UHFFFAOYSA-N 383.229 4.311 0 40 GIAB CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCCC[C@H]3c3cc[nH]n3)c12 557440564 KIPPOKAIMVITHZ-KRWDZBQOSA-N 379.464 4.314 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ncc(C4CC4)[nH]3)c12 585083399 KWWGTKCGQXWDHG-UHFFFAOYSA-N 380.496 4.471 0 40 GIAB Cc1cc(CC(=O)N2CCC[C@@]2(c2c[nH]c3ccccc23)C(F)(F)F)no1 622980412 BKWWNIJPRPCUIY-GOSISDBHSA-N 377.366 4.087 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1C(=O)Cc1cscn1 667316568 GBQLFHAVCHILDY-HNNXBMFYSA-N 398.315 4.012 0 40 GIAB O=C1C[C@@H]2CCN(CCCc3ccccc3)C[C@@H]2CCOc2ccccc2N1 1534646438 LTSMNOGBZGNYRO-SFTDATJTSA-N 378.516 4.369 0 40 GIAB O=C(NCCOc1ccc(Cl)c(Cl)c1)NC[C@H]1CCOC2(CCC2)C1 1564790237 LTAUJDDLUKWPDE-ZDUSSCGKSA-N 387.307 4.021 0 40 GIAB O=C(c1ccc(Oc2nccs2)cc1)N1[C@H]2CC[C@H]1CC(n1cccn1)C2 1565522868 ANXPNFFVHBBPKR-HOTGVXAUSA-N 380.473 4.140 0 40 GIAB CC(C)(C)OC(=O)N1CCSCCSCCSCCSCC1 2362804341 KIKFXCZQUGTISV-UHFFFAOYSA-N 383.670 4.170 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C(N)=O)C1 937868 SRRZRJXWGWYJEY-SNVBAGLBSA-N 394.949 4.356 0 40 GIAB CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(C)cc2C)c2ccccc21 2722225 FLYPLDGCVIMEGM-UHFFFAOYSA-N 384.501 4.081 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cccc(COc2ccc(Cl)cc2Cl)c1 2752843 ZOHSRCDESNJPSC-INIZCTEOSA-N 380.271 4.481 0 40 GIAB Cc1ccccc1-n1c(S[C@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1 3228402 NYFBWKXBQYCWQZ-INIZCTEOSA-N 385.876 4.304 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCCC 4064549 JBNURVXEEZRALU-LJQANCHMSA-N 390.549 4.392 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1nc2ccccc2s1 4107366 YZTSTOBDGLEJFH-UHFFFAOYSA-N 376.441 4.477 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2ccccc2c(=O)o1 4248124 RGGNPLNYEJPDRF-UHFFFAOYSA-N 380.400 4.232 0 40 GIAB Cc1cc(SCC(=O)O[C@H](C)C(=O)N(C)c2ccccc2)nc2ccccc12 4297418 AEGKZEHVNVHNKT-MRXNPFEDSA-N 394.496 4.230 0 40 GIAB COc1ccc(-c2noc(CN(C(=O)c3cccc(C)c3)C(C)C)n2)cc1OC 4943472 FEKPLKVXCVKGJI-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB CCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)c1 5055715 BDQIUIHUUZCYBP-UHFFFAOYSA-N 386.517 4.418 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1 5184561 KREMFOLXOVGHNS-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1 5346009 URZDNOZGPJBQND-GOSISDBHSA-N 376.412 4.340 0 40 GIAB CCN(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1ccc(F)cc1 5689214 ROZIMKNUKUKUPM-UHFFFAOYSA-N 394.475 4.475 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1C 6234124 QBXZXAOGZBNKLH-UHFFFAOYSA-N 399.299 4.208 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 6642145 LWQHKEIAYIBFPQ-SFLYRZDNSA-N 395.499 4.212 0 40 GIAB biogenic Cc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)cc1C 6681688 ZNGOGUGBULXPCA-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB O=C(COC(=O)c1cc(Cl)ccc1Cl)NC12CC3CC(CC(C3)C1)C2 6828715 GOJOXYWPHZJECB-UHFFFAOYSA-N 382.287 4.235 0 40 GIAB CCOc1ncccc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1 6865282 GENOVDFNFWWFDB-UHFFFAOYSA-N 375.400 4.443 0 40 GIAB O=C(COc1ccccc1)Nc1cc(Br)ccc1Br 7610213 MUYBFXIMLLBKAC-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB CCOc1ccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 7614655 BLTFMDHMDMAWKW-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB Cc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(F)cc2)cc1 8476257 QFXBWQUVKPMYIM-UHFFFAOYSA-N 378.451 4.444 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1OC 8673538 CVDKVBLZXLNDTH-CSKARUKUSA-N 392.455 4.264 0 40 GIAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O 8714937 NNIAOAVPCPYEBZ-UHFFFAOYSA-N 377.462 4.016 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]2)cc1 8770131 AOQXPKLWOBYJCY-UHFFFAOYSA-N 381.457 4.019 0 40 GIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8880208 SANULWALUPXIRD-UHFFFAOYSA-N 397.478 4.474 0 40 GIAB O=c1c(-c2ccccc2)c(NS(=O)(=O)c2ccc(F)cc2)oc2ccccc12 8992969 JROVQDSWKPKPBW-UHFFFAOYSA-N 395.411 4.400 0 40 GIAB O=C(CSCc1ccccc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 10612607 BXFIRSVOKAEDKQ-UHFFFAOYSA-N 398.509 4.453 0 40 GIAB Cc1ccc([C@H](O)CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cc1 12292187 NVSUEPUFZJBFGK-LJQANCHMSA-N 379.422 4.031 0 40 GIAB COc1ccccc1[C@H]1CC(=O)c2c(C)cc3oc(=O)c4c(c3c2O1)CCC4 12296552 MFUIWWHAQASCJX-GOSISDBHSA-N 376.408 4.305 0 40 GIAB biogenic O=C(Cc1cn2ccsc2n1)N1CCCC[C@@H]1c1nc2ccccc2s1 12506836 YNPNODFCWBZYPC-OAHLLOKOSA-N 382.514 4.302 0 40 GIAB CCCCNc1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=S)s1 12555492 YOACQIAGNVNGNT-UHFFFAOYSA-N 398.001 4.319 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C 12598660 IIGFLAVHZRHOAN-GOSISDBHSA-N 389.883 4.442 0 40 GIAB COc1ccc(-c2cc(CNC(=O)COc3ccc(C(C)C)cc3)no2)cc1 12638084 CBUHDXFDAMMJRL-UHFFFAOYSA-N 380.444 4.169 0 40 GIAB COc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1OC 12746337 CZYVLYNZMWEVSD-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCCOc1ccc(Cl)c(C)c1 12790115 XJOFEQONQNOHQP-UHFFFAOYSA-N 390.867 4.413 0 40 GIAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc2c(Cl)cccc2[nH]1 12806836 HTQKZMRELMOOJN-UHFFFAOYSA-N 396.878 4.248 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2c1 12865665 GEKRJIYVOFXSSX-KKSFZXQISA-N 391.467 4.250 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C(C)C)N(c1ccccc1)S(C)(=O)=O 13711547 UHQVLOXYDAYYNS-IBGZPJMESA-N 388.533 4.302 0 40 GIAB CN(CCOc1ccccc1F)CCC(=O)Nc1c(Cl)cccc1Cl 14079350 RCTHDLZIZLCPCN-UHFFFAOYSA-N 385.266 4.472 0 40 GIAB CC(=O)c1ccc(OC[C@H](O)CN(C)Cc2ccc(Cl)c(Cl)c2)cc1 14238158 XQMOQCBLQQLPBH-MRXNPFEDSA-N 382.287 4.068 0 40 GIAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 15008519 HECIVAIYIQULEA-LDADJPATSA-N 380.469 4.485 0 40 GIAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 15593043 QDEUWYFTWBYXMO-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB C[C@H](NCC(=O)Nc1cccc2nsnc12)c1ccc(Cl)cc1Cl 19110532 WVHBZUZWOLFFID-VIFPVBQESA-N 381.288 4.287 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3F)cc2)(C(=O)N(C)C)C1 19498599 ICPNONABBDXJDD-DEOSSOPVSA-N 396.506 4.142 0 40 GIAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)C(C)(C)C)C3)c(=O)c2c1C 19561136 MHWZKWVVKNKVHR-OAHLLOKOSA-N 389.565 4.408 0 40 GIAB COc1ccc2c(C)c(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)oc2c1 19565761 KLPCJOMXNBGUMG-IBGZPJMESA-N 393.418 4.142 0 40 GIAB Cc1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc2c1[nH]c1ccccc12 20610066 JHZKRGSMNZNQSK-UHFFFAOYSA-N 398.510 4.419 0 40 GIAB biogenic Cc1ccc2nc(C)cc(C(=O)OCC(=O)Nc3cccc4ncccc34)c2c1 21441824 RDARYGJGGRUXEN-UHFFFAOYSA-N 385.423 4.195 0 40 GIAB COc1cc(OC)cc([C@H](Nc2nc3ccccc3s2)c2nccn2C)c1 22015757 LDOCPLFFRKAKSK-SFHVURJKSA-N 380.473 4.249 0 40 GIAB Clc1cnc(N2CCN(Cc3nc4ccccc4s3)CC2)c(Cl)c1 24602324 VWQJGQXOLAAELP-UHFFFAOYSA-N 379.316 4.320 0 40 GIAB COc1ccc(OCc2cc(OC)c(Br)cc2OC)c(C(C)=O)c1 25004848 HPFKMZHJQGUZFJ-UHFFFAOYSA-N 395.249 4.257 0 40 GIAB COc1ccc(CC(=O)Nc2cc(-c3ccc(Br)cc3)no2)cc1 27747090 KIBZJPYMLFSFCQ-UHFFFAOYSA-N 387.233 4.294 0 40 GIAB CCCOc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c1 27747554 RIRZJJGUDSJJJA-HSZRJFAPSA-N 396.531 4.441 0 40 GIAB biogenic Cc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)nc1 27970132 NHYRCUAWPNISCS-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(-c2ccc(F)cc2)n1 28243798 ASNBTJWDJNOYBZ-UHFFFAOYSA-N 375.403 4.491 0 40 GIAB Cn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28538516 VLJNEWHMBHBSPH-UHFFFAOYSA-N 376.844 4.004 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCO[C@H](c2ccc(F)cc2)C1 31176762 IVVXSSMRCMNCOF-SGTLLEGYSA-N 398.261 4.500 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1 31544834 NOLGDRLCGRULFM-UHFFFAOYSA-N 386.249 4.204 0 40 GIAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN(c2ccccc2)CC1 31864431 WKVAGXRNKUPWLO-UHFFFAOYSA-N 377.513 4.005 0 40 GIAB CCc1c(C)sc2nc(NC[C@@H]3CCCO3)n3nc(-c4ccco4)nc3c12 32087787 TUBRNCUSMCKXLV-LBPRGKRZSA-N 383.477 4.061 0 40 GIAB CNc1nnc(SCc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)s1 32328861 VFEWGQXCVLNWAP-UHFFFAOYSA-N 391.543 4.013 0 40 GIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1cccc(Br)c1 32754429 SLNVVXUUIPTHDD-CYBMUJFWSA-N 382.323 4.046 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cccc(OC)c2OC)cc1OC 32901600 WMQOMVFNCIHACH-YLZCUGDYSA-N 397.471 4.098 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3ccc(F)cc3)CCCC2)c1 36632549 XBCVVGGKGISGGJ-UHFFFAOYSA-N 390.476 4.272 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 38755507 ROYAVSZYMLYVPA-HDFUYHJRSA-N 392.543 4.318 0 40 GIAB O=C(NCc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1)c1cccs1 40132820 XBZLKQNTLHFCBG-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)N[C@@H]2CCCc3c2cnn3C)cc1 47002647 GIKDYNALDBSLFX-WOJBJXKFSA-N 382.508 4.133 0 40 GIAB C[C@H](Sc1ccccc1Cl)C(=O)NCc1cccc(N2CCOC2=O)c1 48374590 NSNJFZVTUAFINZ-ZDUSSCGKSA-N 390.892 4.094 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c(OCC(F)(F)F)c1 56313330 TYOVCDCVXDRFEP-ZDUSSCGKSA-N 396.340 4.140 0 40 GIAB O=C(CCCNC(=O)c1ccccc1)Nc1ccccc1-c1nc2ccccc2[nH]1 57564841 WUIFTTVTEAFYIX-UHFFFAOYSA-N 398.466 4.379 0 40 GIAB CCN(CC)[C@H](CNC(=O)N(C)Cc1cccc(OC(F)F)c1)CC(C)C 58161816 LCBDGIJKTXXCTM-KRWDZBQOSA-N 385.499 4.186 0 40 GIAB CCSc1nnc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)s1 61997178 OIQYRYKNACXGMQ-UHFFFAOYSA-N 390.490 4.345 0 40 GIAB Cc1ccc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1C 67258198 TZTVILSXNJACFM-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)C12CCCC2 71279404 CRMLXOWIGMCOBZ-FQEVSTJZSA-N 377.488 4.229 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N2CCCCCC2)cc1 72216711 CMWMYOSKVDFQRL-OAQYLSRUSA-N 399.560 4.296 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(Cc3ccc(F)cc3)C2)n1 72345896 MUUINTFRLSSLBQ-QGZVFWFLSA-N 380.442 4.384 0 40 GIAB COc1cc(CNC(=O)c2ccccc2OC)ccc1OCc1ccccc1F 72427751 AVABRTLOYZVGRG-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CN(CC(=O)NCCc1c[nH]c2ccccc12)c1nc2c(Cl)cccc2s1 77196750 PDTOAMSJUYIWFP-UHFFFAOYSA-N 398.919 4.226 0 40 GIAB O=C(c1ccc(CN2CCSCC2)cc1)c1cccc(Br)c1 85651247 KQCMEQKHEUBUJY-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB O=S(=O)(NCCCN1c2ccccc2Sc2ccccc21)c1cccnc1 95365092 WVVRONHJAFQEBV-UHFFFAOYSA-N 397.525 4.053 0 40 GIAB COc1ccc2c(c1Oc1ccccc1)[C@@]13CCN(C)[C@@H](C2)[C@H]1CCC(=O)C3 96316422 GUMLCSIEVNHVBR-JXALWOEJSA-N 377.484 4.355 0 40 GIAB biogenic,in-vitro CCn1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)s4)o3)CC2)n1 100156429 OIGAXGUETMOUNH-GASCZTMLSA-N 399.520 4.027 0 40 GIAB COc1ccc([C@H]2CC(=O)[C@@H]3C(C)=Nc4ccccc4N[C@@H]3C2)c(OC)c1OC 100855763 FNGFKBLYDOQYFO-CFCCAZDESA-N 394.471 4.362 0 40 GIAB CCCCCC[C@H](CCCCCCCCCC(=O)O)C(=O)OC[C@H](O)CO 102299671 YWHITOKQSMJXEA-RTBURBONSA-N 388.545 4.065 0 40 GIAB COc1cc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OCc1ccncc1 105724949 BJIYFYHZQLMGSU-IHPCNDPISA-N 380.488 4.112 0 40 GIAB Cc1nn(C)c(NC(=O)Cc2cccc(OCc3ccc(Cl)cc3)c2)c1C 106718479 FRDFAGSLYVTYJQ-UHFFFAOYSA-N 383.879 4.451 0 40 GIAB O=C(OCc1ccc(Cl)cc1)c1ccccc1SCC(=O)N1CCCC1 215695542 KDPPHXVLMOFLIJ-UHFFFAOYSA-N 389.904 4.412 0 40 GIAB CCOc1ccc(CCC(=O)N[C@H](C)COc2ccccc2C)cc1OCC 219279035 ULDNQLUNVKBGEG-GOSISDBHSA-N 385.504 4.309 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)C2CCN(Cc3ccccc3C)CC2)c1 224027612 GSPOFBDSKAOADU-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1C 224075721 CHSRSEOYRVMKAQ-GOSISDBHSA-N 398.522 4.317 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224674944 NARSCYQSJLSXBJ-GOSISDBHSA-N 396.506 4.234 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225161408 XOQKIWGAANTKMF-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225452822 AKGRQFXOPZQCBG-HSZRJFAPSA-N 394.559 4.222 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1 225577915 QKXGCJYUZFDCRL-QGZVFWFLSA-N 384.501 4.452 0 40 GIAB COc1cc(C)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922344 GJEAIXLTJKBLGL-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB CCn1ncc(CN2CCC(c3cc(Nc4ccccn4)cc(C)n3)CC2)c1C 257225062 FEQDLSBSVLHZLK-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB COc1cccc([C@H]2C[C@@H](NC(C)=O)CC3(CCCCC3)O2)c1OC(F)F 257315067 UZTRBBHDGUNKRQ-RHSMWYFYSA-N 383.435 4.356 0 40 GIAB COC(=O)[C@@H](OC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C 299817309 SUEOBRAXHJBVGY-LJQANCHMSA-N 386.492 4.361 0 40 GIAB in-vitro CCOc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1cccc(F)c1 408814806 GMRWMASXHASWBR-WQRHYEAKSA-N 387.432 4.470 0 40 GIAB O=C(Cn1ccs/c1=N\C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 409205500 OANLFAZAOBMAFH-UZYVYHOESA-N 391.279 4.480 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1onc(C2CCCCC2)c1C 585081020 SLMQYEKHUJKSPA-UHFFFAOYSA-N 384.885 4.494 0 40 GIAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(C3CCC(C)(C)CC3)C2)c1 585281786 ASUFCNUYFCGBSL-HSZRJFAPSA-N 375.553 4.023 0 40 GIAB O=C(N[C@@H]1CCc2c1ccc(Cl)c2Cl)N[C@@H]1CCO[C@H]1c1ccncc1 623610539 WWOOHOVLKFGLLF-NUJGCVRESA-N 392.286 4.205 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1cc(=O)c2ccccc2o1 675008226 JNMCSPPBLJUWCP-HNNXBMFYSA-N 397.477 4.046 0 40 GIAB O=C(c1coc(Sc2ncccn2)n1)N1CC=C(c2ccccc2Cl)CC1 1566474803 KUSAVGMGUIMQTG-UHFFFAOYSA-N 398.875 4.199 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCC(F)(F)CC1 2298218150 OANUWVUTFHWMRO-CQSZACIVSA-N 391.289 4.463 0 40 GIAB C(=C/c1ccccc1)\CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 894549 URSXOZPUDGSUIV-RMKNXTFCSA-N 390.556 4.406 0 40 GIAB CCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1cccc(Cl)c1 930755 SIRNLFQAEIVTES-UHFFFAOYSA-N 398.894 4.192 0 40 GIAB CCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1 1336881 UWHJHUKVKXLKPQ-UHFFFAOYSA-N 398.528 4.386 0 40 GIAB CCOC(Cc1nnc(SCc2cccc(C(F)(F)F)c2)n1C)OCC 2146160 YWNCTAMUXVGCMN-UHFFFAOYSA-N 389.443 4.068 0 40 GIAB Cc1cccc2c(=O)c(Br)c(C)n(CC(=O)Nc3ccccc3)c12 2258234 QGNJEQVEVCBBAY-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccccc2OC)c2nc3ccccc3nc12 2412980 RORXFYPHNMETFS-CYBMUJFWSA-N 390.443 4.120 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(OC)cc1 2450728 YSDKDZXXZWBGFO-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB Cc1ccc(-n2c(S)nnc2COc2ccc(OC(F)(F)F)cc2)cc1 2582434 SHIYSQFJBMFMSL-UHFFFAOYSA-N 381.379 4.342 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)COc1ccccc1-c1ccccc1)OCO2 2653909 BRXALYCBZKWDNB-UHFFFAOYSA-N 389.407 4.302 0 40 GIAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)C(C)C)CC2 2980294 UVKJDHDCKSVCDP-OAQYLSRUSA-N 397.515 4.481 0 40 GIAB O=C(COc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 3206636 DJBHXKPLDYBVQK-UHFFFAOYSA-N 393.283 4.016 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)s2)c1 3292626 WAXQJOMBXLJFDO-HIFRSBDPSA-N 376.551 4.377 0 40 GIAB COc1ccc(CCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 3359035 OHTRECZYTQNGLD-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB CCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 3370413 YRXMMJBNDGTFMQ-DEOSSOPVSA-N 392.499 4.196 0 40 GIAB Cc1c(C(=O)OCC(=O)N(C(C)C)C(C)C)oc2ccc(Br)cc12 3476369 RWHYKBOPBMXCNI-UHFFFAOYSA-N 396.281 4.306 0 40 GIAB CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(C)=O)c1)C2=O 4113412 IZZAOOOMUUYEEO-UHFFFAOYSA-N 393.439 4.427 0 40 GIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(F)c(F)c3)s2)cc1 4392464 LCLZWGOXNQJUJH-UHFFFAOYSA-N 388.439 4.378 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)c1 4928454 RTGNOYYKAYDFCB-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccc(C)c1 5478073 YLWQMNYJNCIJFB-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)NC2CCCCC2)cc1 5508207 NEQSCSITQBWHMZ-QGZVFWFLSA-N 393.483 4.220 0 40 GIAB Fc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1 5660039 LKQWSCBPZLZKRR-UHFFFAOYSA-N 388.415 4.033 0 40 GIAB CSc1ccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 6362870 QFLCMRPMDFFZOO-QPJJXVBHSA-N 385.529 4.050 0 40 GIAB O=C(Nc1cccc2cccnc12)C1CCN(C(=O)/C=C/c2ccccc2)CC1 6846314 BYZUTZDBYJYECZ-VAWYXSNFSA-N 385.467 4.125 0 40 GIAB CCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Cl)cc1 6947945 DURYXZNSRJITDD-UHFFFAOYSA-N 378.929 4.113 0 40 GIAB Cc1nc(NC(=O)c2ccc(C(C)C)cc2)ccc1I 6960200 RKTCWWVCWOAZER-UHFFFAOYSA-N 380.229 4.370 0 40 GIAB Cc1c(O)ccc2c(CSc3nnc(-c4ccccc4F)n3C)cc(=O)oc12 7235613 BEVVYMMUNVEGOY-UHFFFAOYSA-N 397.431 4.034 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1Cl 7510398 ZQHKASDYPUMCKC-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSCc1ccc(Cl)s1 7523329 IFGFLPYNVSLNJM-UHFFFAOYSA-N 396.965 4.349 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)NCCCc1ccccc1 7909964 RENMEMBAHBGMMO-LJQANCHMSA-N 379.529 4.182 0 40 GIAB COc1cc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc(OC)c1 8270885 NDAOXBDMLHVBOS-UHFFFAOYSA-N 379.460 4.078 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2cccs2)oc1=O 8718913 YYVTTXUQVIYGHM-AWEZNQCLSA-N 391.452 4.432 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@@H](c2ccccc2)c2ccncc2)cc1 9157214 SURMNPMXDXBWIC-QFIPXVFZSA-N 391.496 4.038 0 40 GIAB COc1ccc(-c2noc(-c3cc4cc(Cl)ccc4oc3=O)n2)c(OC)c1 9431161 KRIUDNMMRCKREG-UHFFFAOYSA-N 384.775 4.181 0 40 GIAB CC(C)c1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9990056 SKSSPNUBHALXQF-UHFFFAOYSA-N 393.483 4.316 0 40 GIAB COc1cc(CCNC(=O)N(C)[C@@H](C)c2ccccc2)ccc1OC(F)F 10023816 DOTKUPIEOIQCDF-AWEZNQCLSA-N 378.419 4.242 0 40 GIAB Cc1cc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)ccc1Br 10916922 WKQFTIWDDPJLSB-UHFFFAOYSA-N 387.277 4.066 0 40 GIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CC(C)(C)C)cs1 11481733 HJRFSNJBWGUDNR-UHFFFAOYSA-N 376.478 4.316 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)c(Cl)c1 11905630 FZSUJNYTXQZVRR-UHFFFAOYSA-N 399.903 4.438 0 40 GIAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cccc(N2CCCC2=O)c1 12774975 WQZBTIYSNYOGFB-UHFFFAOYSA-N 399.422 4.467 0 40 GIAB Cn1cccc1[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 12881958 FBWITHZARDDUSJ-OAHLLOKOSA-N 392.830 4.223 0 40 GIAB C[C@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1 12923702 SORLJRDXJHXTJG-HNNXBMFYSA-N 391.500 4.077 0 40 GIAB CC(=O)c1ccccc1OCCn1cnc2cc(-c3ccccc3)sc2c1=O 12925957 VPFVQFVXOBATGS-UHFFFAOYSA-N 390.464 4.407 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2sccc2C1 12935276 XNPYIPIHBSDPIB-UHFFFAOYSA-N 381.828 4.167 0 40 GIAB CCCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 13030850 OPHHVNNHSVZBGO-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1coc2ccc3ccccc3c12 13140879 JXXYUBAZICAWFV-HXUWFJFHSA-N 387.435 4.029 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713072 ZVUCCTCDHUOOIP-FQEVSTJZSA-N 388.533 4.302 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)c3cnn(C(C)C)c3n2)cc1 14051214 CJXVITINSGNCHC-UHFFFAOYSA-N 392.488 4.400 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1 14240484 VHUPQNMCNHQDMF-UHFFFAOYSA-N 399.447 4.380 0 40 GIAB CCNc1nc(S[C@H](C)C(=O)N(C)Cc2ccccc2)nc2ccccc12 16397408 NRXRTVXRVHVISM-OAHLLOKOSA-N 380.517 4.201 0 40 GIAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)C)cc1)N(CCO)C3=O 16752406 CCVWCPFWOWQRNV-FQEVSTJZSA-N 391.467 4.071 0 40 GIAB CN(C)/C=C/c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1 19117959 SUDPVYHCXGUVMJ-ONEGZZNKSA-N 384.909 4.057 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2c[nH]c3ccc(OC)cc23)c(OC)c1 19563156 AQDIEGZLCBQWCO-FQEVSTJZSA-N 380.444 4.171 0 40 GIAB COc1ccc([C@@H](CC(=O)N2CC[C@@H](C)Sc3ccccc32)NC(C)=O)cc1 21491071 SKPPPFQVAUAYPH-DNVCBOLYSA-N 398.528 4.180 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1 21740635 JVRJFACALGHWLK-UHFFFAOYSA-N 393.483 4.439 0 40 GIAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCN(C)CC1 24925365 SPBJCXYYWFUSDJ-UHFFFAOYSA-N 377.410 4.018 0 40 GIAB CC(C)[C@@H](NC(=O)N1CCN(Cc2ccccc2F)CC1)c1ccc(F)cc1 25046654 JJJLZWFHOJAHCT-OAQYLSRUSA-N 387.474 4.189 0 40 GIAB CN(C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O)c1ccccc1 28294381 NVROJORCSUSXTC-ZSTXGWIISA-N 383.447 4.257 0 40 GIAB CC(C)Oc1ccc(CNC(=O)c2ccc(I)cc2)cc1 30755407 UZZLJLBKYGHUSK-UHFFFAOYSA-N 395.240 4.008 0 40 GIAB OCCOCCNc1nc(-c2ccccc2)nc2sc(-c3ccccc3)cc12 35586326 MAQCWSGHZIFUPZ-UHFFFAOYSA-N 391.496 4.446 0 40 GIAB O[C@H](COCC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1 35590817 GQPBGIFQSTUTAH-VWLOTQADSA-N 387.523 4.254 0 40 GIAB Cn1nc(NC(=O)c2cccc3ccccc23)c2c1NC(=O)C[C@H]2c1ccccc1 35597863 AZBNLPFLYLXQOR-IBGZPJMESA-N 396.450 4.300 0 40 GIAB CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21 36617095 AZQJVMMMSSFTGC-MRVPVSSYSA-N 397.426 4.153 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(F)cc2cccnc12 40086036 RTOSGFVJJBRRHX-UHFFFAOYSA-N 391.368 4.463 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(C(=O)c2ccco2)CC1 40096616 OBOXHKHKLDFHCX-UHFFFAOYSA-N 382.247 4.013 0 40 GIAB O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1 40395224 SVXALMKNVZGHQH-UHFFFAOYSA-N 399.376 4.346 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 40868828 XDTGXIVKHJSZBR-UHFFFAOYSA-N 377.783 4.360 0 40 GIAB C[C@@H]1CCc2ccccc2N1C(=O)c1cccc(I)c1 42254116 MXXAPPZOYCGJSO-GFCCVEGCSA-N 377.225 4.273 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(OC)c1OC 45202883 AAKZPTAXKRMPOG-LBPRGKRZSA-N 395.908 4.163 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl 48263889 OPWKEGKUMRPFPF-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(F)cc2C)nc2ccsc2c1=O 57425308 HKKIXKWMGFBHOR-UHFFFAOYSA-N 391.493 4.046 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 58159782 SFNZEDQIMYRTGU-CQSZACIVSA-N 384.386 4.426 0 40 GIAB CS(=O)(=O)Cc1ccccc1NCc1ncc(-c2ccc(Cl)cc2)o1 58426815 HOTAEAYAXZFDDK-UHFFFAOYSA-N 376.865 4.152 0 40 GIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1c[nH]cc1-c1ccc(Cl)s1 60581178 KGNJEWKCBUMLFB-GFCCVEGCSA-N 388.876 4.309 0 40 GIAB COC(=O)C[C@H](NC(=O)Nc1ccc(N2CCCC2)c(C)c1)c1cccs1 71850085 MZVGHFYJLACPQX-INIZCTEOSA-N 387.505 4.083 0 40 GIAB O=C(Nc1nc(-c2cccnc2)cs1)N(C[C@@H](O)c1ccc(F)cc1)C1CC1 72305792 HGTZMLJJYGIFCV-GOSISDBHSA-N 398.463 4.074 0 40 GIAB Cc1ccc(-c2cc(C[C@]3(C(=O)N(C)C)CCCN(CC(C)C)C3)on2)cc1 72395928 OWYVEDDWXQWMQC-HSZRJFAPSA-N 383.536 4.019 0 40 GIAB C[C@@H]1CN(C[C@@H]2CCCN2CCCSc2ccccc2Cl)C[C@@H](C)O1 84706158 CUWCYLZBUJHGLP-KURKYZTESA-N 383.001 4.396 0 40 GIAB CC(C)(C)OC(=O)N1CCc2c(NC(=O)NCCc3ccc(O)cc3)cccc21 89662311 VMLOQJBMHDRVDL-UHFFFAOYSA-N 397.475 4.054 0 40 GIAB O=C(C[C@@H]1OCCc2ccsc21)N1CCn2cccc2[C@H]1c1ccccc1 89828154 QUZJBOIBOPMWSS-PZJWPPBQSA-N 378.497 4.185 0 40 GIAB O=C(CN[C@@H]1CCC[C@@H]1c1ccc(F)cc1)NCCc1nc2ccccc2s1 95941406 QUHANVLSAYSEBN-QZTJIDSGSA-N 397.519 4.020 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cc(Cl)c(N)c(Cl)c2)cc1F 95978381 OWGMLBCZUBQYOV-UHFFFAOYSA-N 393.249 4.139 0 40 GIAB Cc1nc2ccc(F)cc2c(=O)n1CC(=O)Nc1cccc2c1ccn2C(C)C 96118323 MNLNKZALEGSBNH-UHFFFAOYSA-N 392.434 4.018 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 97074694 VGODUDXTWRBNCY-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB COc1cc([C@@H]2C=C(c3ccccc3)Nc3nc(C(F)(F)F)nn32)ccc1O 102246660 KSQZIBFZIFHEIH-AWEZNQCLSA-N 388.349 4.067 0 40 GIAB C[C@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102810279 GMWCFWKGMYONFA-QUTJEFPFSA-N 395.568 4.466 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H]3C[C@H]4CC[C@H]3C4)cs2)cc1 105676117 LUTULELYGPNUGK-MPGHIAIKSA-N 384.501 4.112 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC[C@H](N2[C@@H](C)CC[C@@H]2C)C1 106149846 HAIRCOFRSFMERV-BMFAXAFESA-N 378.944 4.280 0 40 GIAB COc1cc(/C=N\Nc2ccccn2)ccc1OCc1ccc([N+](=O)[O-])cc1 136368907 IHKCWUVVZIESSW-XKZIYDEJSA-N 378.388 4.023 0 40 GIAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)S1 222626148 LLKDZNAIGMDENH-KPOBHBOGSA-N 376.485 4.167 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 222710655 RSSZGAZJPVSXJU-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OC)cc1 222887519 IERFRDPRLQZNCN-RTWAWAEBSA-N 392.528 4.263 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 223071631 BIBDTAVXPQOIEV-UHFFFAOYSA-N 388.514 4.166 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223099489 OXRCJIYUAYDGPP-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccccc1Cl 224475949 PRITXTIBCRDQRD-QGZVFWFLSA-N 389.879 4.227 0 40 GIAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(N2CCCCC2)cc1 224614103 OFIMWMSXDONEIS-UHFFFAOYSA-N 377.532 4.203 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C)cc2C)cc1 225041200 NHIXCAQQIOJHTL-STZFKDTASA-N 390.439 4.315 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)c1 225515767 XWBLUAYGZGDTLB-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225606684 GCEOQXRIPTXWPQ-GCJKJVERSA-N 376.541 4.187 0 40 GIAB CC(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225889442 LBRZGQXXHXUQOZ-UHFFFAOYSA-N 385.537 4.344 0 40 GIAB COc1cc(Cl)c2[nH]c(-c3ccc(I)cc3)nc2c1 226343273 HFECFVSBXTVVIO-UHFFFAOYSA-N 384.604 4.497 0 40 GIAB O=C(c1cc(-c2cccs2)on1)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 238878944 OTNHCSVOBVBNBB-NSHDSACASA-N 398.469 4.144 0 40 GIAB O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)c1 247505856 RMJCSAXLYAXDGY-CSOYKPOESA-N 380.532 4.019 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3ccccn3)o2)c1 257230983 GESKPUBZXUOXLW-FQEVSTJZSA-N 377.444 4.036 0 40 GIAB CCn1c(-c2ccccc2)c(C)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 408561917 LPDKNRQIGBUBLA-DQRAZIAOSA-N 382.485 4.303 0 40 GIAB CN1CCC[C@H]1C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 517643875 UJVRXEGQBNEPGI-UWJYYQICSA-N 381.907 4.164 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)c3scnc3C3CCCC3)cn2)C[C@@H](C)O1 526031614 ZFWJPBDOAVNHHV-ZIAGYGMSSA-N 386.521 4.062 0 40 GIAB CC[C@H]1C[C@@H](NC(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)CCO1 577407820 QEJRMOHLMPOJOL-STQMWFEESA-N 391.459 4.009 0 40 GIAB O=C(c1ccccc1NCc1c(Cl)oc2ccccc12)N1CCC[C@@H]1CO 621989380 GJJHSVLZFSOOBB-CQSZACIVSA-N 384.863 4.295 0 40 GIAB COc1cccc(C2(NC(=O)Nc3ccc(Cn4cccn4)cc3)CCC2)c1 665872263 XPYOFBYOIZCAEZ-UHFFFAOYSA-N 376.460 4.141 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCO[C@H](C(F)(F)F)[C@@H]1C 667043369 BRVZCNPVVRPARC-KSSFIOAISA-N 393.409 4.164 0 40 GIAB Cc1nn(C)cc1[C@H]1CCCN1C(=O)c1[nH]c2ccc(Cl)cc2c1Cl 675257287 PUJSWZZSKIVNKA-OAHLLOKOSA-N 377.275 4.494 0 40 GIAB C[C@@](CO)(NC(=O)c1ccc2ccncc2c1)c1cc(Cl)cc(Cl)c1 1627556792 DNLSYIVYGYAGNM-IBGZPJMESA-N 375.255 4.179 0 40 GIAB CSc1ccccc1NC(=O)N1C[C@H]2CCN(c3ccnc(C)c3)CC[C@H]2C1 2056224674 PCABPNPUYHPTQN-HDICACEKSA-N 396.560 4.492 0 40 GIAB Brc1nn(-c2ccccc2)c(Br)c1Br 641938 BNEBONHENQLAQO-UHFFFAOYSA-N 380.865 4.160 0 40 GIAB COc1ccc2oc(=O)c(-c3nnc(-c4ccc(Br)cc4)o3)cc2c1 846029 PLGHRIUVEBKPJO-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc1Cl 881925 SRBVZQJLMNXECR-UHFFFAOYSA-N 377.878 4.085 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1C 936128 AEQONVZTZNUYKQ-UHFFFAOYSA-N 377.469 4.419 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1 980344 CRJYEXOZMRCYPO-UHFFFAOYSA-N 383.319 4.248 0 40 GIAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1 1169258 YJWPNBAIXUNLEK-NPLPKRQVSA-N 392.499 4.478 0 40 GIAB O=S(=O)(c1ccccc1F)N1CCC(c2nc3ccccc3s2)CC1 1327426 LCOILQDLUHMYDE-UHFFFAOYSA-N 376.478 4.004 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)cc1 1342936 PCRYONFOGGMPKO-UHFFFAOYSA-N 395.484 4.271 0 40 GIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)C3CCCCC3)cc2c1 1359302 GSQUYFJAFPXDMP-OAQYLSRUSA-N 396.531 4.178 0 40 GIAB CCOc1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1 1397087 ZUSYCVPNTLBEFY-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 2453338 IVPDMWPVSIENGG-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCC2)Nc1ccc(Cl)cc1 2715868 KWKQQFFEYKIWMD-UHFFFAOYSA-N 399.853 4.019 0 40 GIAB COC(=O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1 3997556 XSBDYCAABNMHDU-UHFFFAOYSA-N 389.454 4.128 0 40 GIAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)c1ccccc1 4164340 ZZCTZBFNNQUPSQ-UHFFFAOYSA-N 380.860 4.420 0 40 GIAB O=C(NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1)c1ccc(F)cc1 4315786 VZWPDQVARCOKAZ-UHFFFAOYSA-N 375.856 4.391 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1 4367357 PARRHPGESZDZGY-UHFFFAOYSA-N 391.826 4.241 0 40 GIAB COC(=O)c1cc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc(C(=O)OC)c1 4666400 QVQOUJPDQXRUBY-OAHLLOKOSA-N 397.471 4.201 0 40 GIAB O=C(CCC(=O)N1CCCCCC1)Nc1ccc(OCc2ccccc2)cc1 4670425 GGDCUQZAMBVOGJ-UHFFFAOYSA-N 380.488 4.387 0 40 GIAB Cc1cc(OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3 4986095 OYGUJLIEXIRPHU-GJYPPUQNSA-N 397.515 4.300 0 40 GIAB CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 5067107 MGJWVQVVXXFILM-UHFFFAOYSA-N 388.468 4.172 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 5139331 QMJGGUKQPQRGLE-UHFFFAOYSA-N 381.428 4.222 0 40 GIAB O=C(Nc1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 5152313 CJXPJPRTTLBUNH-UHFFFAOYSA-N 386.455 4.352 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Nc2ccc(Br)c(C)c2)cc1 5689030 XLVVZWVTBHNSAH-GFCCVEGCSA-N 375.266 4.399 0 40 GIAB O=c1oc2ccccc2c(O)c1[C@@H]1c2ncccc2-c2c1c(=O)oc1ccccc21 6475191 UHEWCMIBQZIOHD-GOSISDBHSA-N 395.370 4.161 0 40 GIAB biogenic C[C@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1cccc(Cl)c1 6544235 KMXOIYMWYBGGGG-ZDUSSCGKSA-N 387.892 4.283 0 40 GIAB CC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 6549246 FHOLPCZBAYULIM-FYSMJZIKSA-N 390.483 4.166 0 40 GIAB CCCN1C(=O)S/C(=C\c2cc(C)n(-c3ccccc3C(=O)O)c2C)C1=O 6629501 UUHXNJXPXHZIDH-BOPFTXTBSA-N 384.457 4.239 0 40 GIAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)OC)C1=O 6651796 IPEYTWRPJLOBHU-PDGQHHTCSA-N 399.468 4.228 0 40 GIAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)c1ccc(Br)cc1 6820848 FZDUPYWTVSKJBA-LBPRGKRZSA-N 388.290 4.393 0 40 GIAB CSc1nnc(C)n1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 6861488 MVRILBUMJUZZGP-UHFFFAOYSA-N 383.260 4.259 0 40 GIAB CCOC(=O)c1c(C)oc2nc(COc3cc(Cl)ccc3Cl)nc(N)c12 6982909 PLQQOEWZYPFZPH-UHFFFAOYSA-N 396.230 4.176 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1C 7305442 GLXQHFWQTKIXQV-UHFFFAOYSA-N 386.542 4.481 0 40 GIAB Cc1nc2ccccc2c(C)c1C(=O)OCc1cc(=O)oc2cc(O)ccc12 7710970 LAUKINIDPJXJNL-UHFFFAOYSA-N 375.380 4.021 0 40 GIAB O=C(NCc1cn2ccccc2n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 7945637 KCFMNHGPAUWTOH-UHFFFAOYSA-N 387.283 4.302 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)OCc2nc3ccccc3o2)c1 8269093 PERXWCSFRNZRDL-UHFFFAOYSA-N 378.384 4.369 0 40 GIAB Cc1ccc([C@H](NC(=O)c2cc(S(C)(=O)=O)ccc2C)c2ccccc2)cc1 8342742 VEXDOBJHUCDCDO-JOCHJYFZSA-N 393.508 4.226 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O)c1ccccc1 8534216 XEOQUTADODWLMK-HNNXBMFYSA-N 388.423 4.128 0 40 GIAB CC[C@H](CO)Nc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 8673050 YOYSPMLDGBAKGI-CYBMUJFWSA-N 398.507 4.004 0 40 GIAB Brc1ccc(-c2nnc(CSc3ncnc4sccc34)o2)o1 8770607 VUFFYXLXTXXULX-UHFFFAOYSA-N 395.263 4.389 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3Cl)sc2c1 8974236 ULPVRBDHWSGLHF-RMKNXTFCSA-N 392.889 4.005 0 40 GIAB CCOC(=O)[C@@H]1C(O)=Nc2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 9262185 MFNQPKHTZVDQTI-IRXDYDNUSA-N 381.457 4.129 0 40 GIAB COc1ccc(C)cc1NCC(=O)N[C@@H](C)c1ccc(Br)cc1 9314504 QBRPXPIFWVRVRJ-ZDUSSCGKSA-N 377.282 4.055 0 40 GIAB COc1ccc(OCCCC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 11558632 LVUAVJFNFRTCIS-UHFFFAOYSA-N 376.456 4.479 0 40 GIAB COc1ccc(-c2cc([C@@H]3CCCCCN3C(=O)c3cc(C)no3)no2)cc1 12185324 SRIKUPZDHZBZCR-SFHVURJKSA-N 381.432 4.404 0 40 GIAB CC1CCC(NC(=O)[C@H]2[C@@H]3[C@H]2CC[C@@]32CC(=O)c3cc(Cl)ccc3O2)CC1 12239704 ABOIDIMBSMYEAJ-ZBDDWINMSA-N 387.907 4.395 0 40 GIAB NC(=O)CCn1cc(CNC2(c3ccccc3F)CCCC2)c2ccccc21 12328389 IHIPBIKMQYHLNK-UHFFFAOYSA-N 379.479 4.215 0 40 GIAB O[C@H](COCc1ccccc1)Cn1c(NCc2ccccc2)nc2ccccc21 12546304 XRXCSYZVXIGYAR-NRFANRHFSA-N 387.483 4.226 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc3c(s2)CCC3)N2CCCCC2)cc1 12594104 VPZWIFKFXUJLOI-LJQANCHMSA-N 384.545 4.202 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)cc12 12812369 FVCRXPZXMUHLKT-SFHVURJKSA-N 396.560 4.067 0 40 GIAB Cc1sc2nc3c(Cl)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C 12893169 CMERLIBBGXPZBX-UHFFFAOYSA-N 384.844 4.116 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccccc1Cl 12945119 ZERVHHUPGGQTSN-QGZVFWFLSA-N 397.906 4.285 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)cs2)cc1 13001711 MQJJBZGVVVWSRJ-UHFFFAOYSA-N 399.903 4.449 0 40 GIAB CCOc1c(Br)cc(F)cc1NC(=O)C1=Cc2ccccc2OC1 13005154 KVOIVWRBOIDIMF-UHFFFAOYSA-N 392.224 4.401 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CN[C@@H](C)c2ccccc2Cl)cc1 13069540 ZXIPUSABVPWDSI-HNNXBMFYSA-N 387.911 4.111 0 40 GIAB COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2OC)c(O)c1 13123358 QEJKWBNOMVWMSG-UHFFFAOYSA-N 391.349 4.134 0 40 GIAB Nc1ccccc1Sc1nc(Br)nn1CCc1ccccc1 15869260 RUPPTIWVFPEIMQ-UHFFFAOYSA-N 375.295 4.017 0 40 GIAB CCCOc1c(Cl)cc(C(=O)N2CC(=O)Nc3ccccc32)cc1OCC 15911702 YNNAGDMEQSFNMR-UHFFFAOYSA-N 388.851 4.126 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 16693592 NWINCFOGARXTKS-UHFFFAOYSA-N 389.260 4.137 0 40 GIAB Cc1nc2cc(NC(=O)CN(Cc3ccccc3)Cc3ncccc3C)ccc2[nH]1 19237780 ZZTLJAGOWQWXON-UHFFFAOYSA-N 399.498 4.216 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2cccnc2)C1 19591334 NWZMYCXIIBJCEG-AREMUKBSSA-N 399.538 4.320 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)C2(c3cccc(F)c3)CCOCC2)c1 19662010 AJUQJPXFKSNBNJ-NRFANRHFSA-N 383.463 4.246 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 20049878 XAGBRFZIJRUOGE-HSZRJFAPSA-N 396.531 4.045 0 40 GIAB CCCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 20064233 TYLIFPHHZDRTNX-XMMPIXPASA-N 389.499 4.103 0 40 GIAB biogenic c1ccc(N2CCC(N3CCc4n[nH]c(Cc5cccs5)c4C3)CC2)cc1 20202474 DNUQYCGDZYKFFB-UHFFFAOYSA-N 378.545 4.089 0 40 GIAB COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccc(Cl)cc1 20228373 XHWIPGZVPUXJOK-UHFFFAOYSA-N 379.247 4.311 0 40 GIAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)Nc1cccnc1 23136568 BKPPEELNMOJCHF-UHFFFAOYSA-N 378.379 4.482 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc[n+]([O-])c1 23723440 BWPMTCAPRFKTGV-GOSISDBHSA-N 391.858 4.017 0 40 GIAB COc1ccc(F)cc1-c1csc(CS(=O)(=O)c2ccc(C)cc2)n1 24992235 AHEMYIMZWJHRMW-UHFFFAOYSA-N 377.462 4.240 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(-c2ccc(Cl)cc2)on1 27336199 AUFLXRAKGNWGON-KRWDZBQOSA-N 385.851 4.155 0 40 GIAB O=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CC=C(c2ccccc2)CC1 31110733 ZEBYYYFYNCKQFL-SFHVURJKSA-N 380.875 4.009 0 40 GIAB C[C@@H](NC(=O)CCOc1cccc(Cl)c1)c1ccc2c(c1)OCCCO2 32284257 ULSXAFBZDNWCCG-CQSZACIVSA-N 375.852 4.148 0 40 GIAB Cc1nc(NCc2ccc(Cn3ccnc3)cc2)c2c3c(sc2n1)CCC3 32855851 SKRSGKGVZLODSS-UHFFFAOYSA-N 375.501 4.345 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 32902844 HJFQZUZHLAISQF-UHFFFAOYSA-N 384.435 4.062 0 40 GIAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@H](C)CCc1ccccc1 32908122 ZWMGWMITJJARDZ-CQSZACIVSA-N 397.544 4.095 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2c(C)cc(C)cc2[nH]1 33064088 LJXYMHYMVWFCEG-UHFFFAOYSA-N 396.512 4.334 0 40 GIAB Cc1ccc(-c2nc(-c3ccccc3OCC(=O)N3CCC(C)CC3)no2)cc1 33325215 DUVNEVUPZOSFTK-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1ccccc1Cl 33396237 YFFUHCRGEPIWDV-YVLHZVERSA-N 388.876 4.456 0 40 GIAB O=C(NC1CCCCC1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 38487495 HCOGQBXRJLTQOW-UHFFFAOYSA-N 381.867 4.045 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)sc2c1CCCC2 38772300 MTTOTKDBGZHJOF-CQSZACIVSA-N 387.501 4.436 0 40 GIAB c1cncc(-c2nnc(SCc3noc(-c4cccs4)n3)n2C2CC2)c1 40012680 ZWVBLPPMAITSIB-UHFFFAOYSA-N 382.474 4.079 0 40 GIAB COc1cccc(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1 40066721 GQLSTRRFNIBDSR-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)cc1 41105521 GLXZQLGVEAETQH-FCHUYYIVSA-N 386.451 4.244 0 40 GIAB CN(C(=O)NCC1(c2ccc(F)cc2)CCOCC1)[C@H]1CCc2ccccc21 56803410 UHZROZVAVBZITL-NRFANRHFSA-N 382.479 4.203 0 40 GIAB O=C(/C=C/c1nc2ccccc2o1)NC1CCN(Cc2ccc(Cl)cc2)CC1 58248623 IHDGADSNIZJLQG-MDZDMXLPSA-N 395.890 4.275 0 40 GIAB O=C(Nc1ccc2oc(C(F)(F)F)nc2c1)N(Cc1ccccn1)C1CC1 58403581 LAWXOPMASNFUPZ-UHFFFAOYSA-N 376.338 4.438 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1Cl 59317890 GQMHGAQQBVLXJO-HNNXBMFYSA-N 393.314 4.418 0 40 GIAB CC[C@H](C)n1c(SCC(=O)N(CC)c2ccccc2)nc2cc(C)[nH]c2c1=O 67238726 JVHUISPKUJCPKO-HNNXBMFYSA-N 398.532 4.149 0 40 GIAB CC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1 71810844 MSHBEAPIOKSXKF-SFHVURJKSA-N 378.428 4.075 0 40 GIAB O=S(=O)(Cc1ccc(Br)cc1F)NC1CCCCCCC1 72232389 NIBGANXWJJQTLS-UHFFFAOYSA-N 378.307 4.121 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C=C1CCC(C)CC1 72285119 WZTPOBYQRKDCMF-UHFFFAOYSA-N 393.325 4.291 0 40 GIAB COc1cccc(CNc2ncc(-c3cnccn3)c(-c3cccs3)n2)c1 72338749 LAZHJXATDAIETM-UHFFFAOYSA-N 375.457 4.283 0 40 GIAB COc1cccc(-c2cccc([C@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)c1 72349380 QJWDUPPUXBXWDK-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB COc1ncccc1NC(=O)N1CCCCC[C@H]1C[C@H](O)c1cccs1 79046304 KNRYYBLUOAGOFC-HOCLYGCPSA-N 375.494 4.052 0 40 GIAB Cc1cc(C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c(C)n1CC(F)(F)F 84079601 GMDBRNJSVCUYSI-RDTXWAMCSA-N 380.410 4.269 0 40 GIAB COc1cccc([C@@H](NC2CCC(NC(C)=O)CC2)c2ccccc2Cl)c1 95995560 TUCNBDFKCPAJOY-RWWKDMOOSA-N 386.923 4.475 0 40 GIAB Cn1cnc2c(-c3cccnc3)nc(C3CCN(C(=O)c4ccccc4)CC3)cc21 96155588 HCFITAJVXUKVGE-UHFFFAOYSA-N 397.482 4.050 0 40 GIAB Cc1cccc(CN2CC[C@]3(COCc4c(C)nc(-c5ccccc5)nc43)C2)c1 96244662 HNYTZJGOPVRFFI-RUZDIDTESA-N 385.511 4.434 0 40 GIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(N)=O 96482241 VTZDQVCEBFFCPK-ARSNJYAISA-N 386.451 4.142 0 40 GIAB CCc1cccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c1 96815008 TXYZWOHXGXEUHK-HMMYKYKNSA-N 385.427 4.132 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccccc2C(F)(F)F)C1 102475533 RPCVGCKFVBBJOD-ORAYPTAESA-N 383.410 4.289 0 40 GIAB CCOC(=O)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118929436 RYKHHNIWOFKOBP-SSKIGTPDSA-N 388.548 4.449 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccccc3Cl)s2)cc1 222805309 QJQKKNGPXBKPLV-NSHDSACASA-N 389.864 4.273 0 40 GIAB CCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224873438 UAUMOIUZKYECNO-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)c3ccccc3OCc3ccccc3)ccc21 225047638 GIXREKSRJWGFKV-UHFFFAOYSA-N 390.464 4.431 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225248095 HQUCWBLQYRPLBP-HSZRJFAPSA-N 392.543 4.485 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)NCCCN1CCc2ccccc2C1 225338285 KRHUFQIXELOGTL-UHFFFAOYSA-N 391.342 4.491 0 40 GIAB CCOc1cc(CNC(=O)[C@H](C)Oc2cccc3c2CCCC3)ccc1OC 225660898 HYCXSHLXZIHNIL-INIZCTEOSA-N 383.488 4.056 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@@H](c2ccc3c(c2)OCO3)C1 225677758 NWVLRJKTDXQMIH-MRXNPFEDSA-N 391.389 4.383 0 40 GIAB O=C(O)/C=C/c1ccc(OCc2ccccc2F)c(I)c1 226333301 BMLTYFXCGYCXHJ-SOFGYWHQSA-N 398.171 4.107 0 40 GIAB C[C@H](C(=O)N(C)C[C@H]1CC[C@H](c2cc(CN(C)C)n(C)n2)CC1)c1ccccc1 257319623 VTIPMLNRLKSFAN-ZJOUEHCJSA-N 396.579 4.018 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257331651 XTSGNVLGFLTZSV-GOSISDBHSA-N 397.862 4.300 0 40 GIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409102818 UHUQBMRVUAYSBH-VLURKWGBSA-N 383.425 4.077 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2cn(C)nc2C2CCCCC2)C2CC2)cn1 529110612 ZGIXFJHGDQHWPC-IBGZPJMESA-N 383.496 4.144 0 40 GIAB COc1c(F)cc(F)cc1NC(=O)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21 568784756 NOGGLEQMEUDZRV-GJYPPUQNSA-N 388.414 4.010 0 40 GIAB O=C(C1CC1)N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585263041 WXAKCDGUGRVGIW-HNNXBMFYSA-N 380.879 4.166 0 40 GIAB O=C(Nc1nc(-c2ccco2)cs1)[C@@H]1CCCN1c1nc2ccccc2o1 618255108 LIKWSFUNFNBEDD-AWEZNQCLSA-N 380.429 4.152 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)NCC(C)(C)c2cccnc2)cc1 622713944 NBUILTTTXRVBLU-UHFFFAOYSA-N 390.487 4.327 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CNC(=O)Nc1ccccc1C(C)(F)F 667184735 XTRMBEQCNQWJKT-KBXCAEBGSA-N 392.450 4.304 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3ncc(F)cc3F)CC[C@@H]2N1c1ccc(F)cc1 2037988455 KREKWFGJTLTSJL-ACJLOTCBSA-N 389.421 4.019 0 40 GIAB COc1cccc(CN2CCC3(CCC(CC(=O)N4CCCC4)CC3)CC2)c1 2055830285 KMVLGPSZZYQIGN-UHFFFAOYSA-N 384.564 4.480 0 40 GIAB FC(F)(F)c1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1 632758 UKOJSQJCPRCABM-UHFFFAOYSA-N 376.363 4.451 0 40 GIAB COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1 682333 ZAOJSRORLWWOMF-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB COc1cc(CNc2ncc(-c3ccc(Br)cc3)n2C)ccc1O 819081 LRORTBBLKCSELQ-UHFFFAOYSA-N 388.265 4.176 0 40 GIAB O=C(Oc1ccc(OC(=O)c2ccco2)c(Br)c1)c1ccco1 820605 BHUPKULREPEGSH-UHFFFAOYSA-N 377.146 4.074 0 40 GIAB CCOC(=O)c1c(NC(=O)CCCN2CCC(C)CC2)sc2c1CCCC2 948778 LBLACIGYMGJPLW-UHFFFAOYSA-N 392.565 4.254 0 40 GIAB Cc1ccc(OCCCC(=O)Nc2ccc(I)cc2)cc1 1775875 OLPYHHSPRXRXJE-UHFFFAOYSA-N 395.240 4.397 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(C)cc3)cc2oc1=O 2092935 BNJZEYIZHZUXCN-UHFFFAOYSA-N 380.440 4.485 0 40 GIAB biogenic Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 2094683 HRQGHGBPXWIEGC-UHFFFAOYSA-N 393.317 4.018 0 40 GIAB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1-c1ccccc1 2438388 HFASKEOFEBSEAW-UHFFFAOYSA-N 399.479 4.147 0 40 GIAB COc1ccccc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 3219913 BABOUUSYUHZOMW-UHFFFAOYSA-N 387.863 4.342 0 40 GIAB O=C(COC(=O)c1cc(Cl)ccc1Cl)NC1C2CC3CC(C2)CC1C3 3260278 NMMYQBNUEIKXSH-UHFFFAOYSA-N 382.287 4.091 0 40 GIAB C[C@@H]1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C[C@@H](C)O1 3329933 KRQFWOAGDLMQCT-ZIAGYGMSSA-N 380.517 4.246 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)NC3CC3)nc2-c2ccc(C)cc2)cc1 3600136 CNQLDSCNTJZGQH-UHFFFAOYSA-N 390.512 4.193 0 40 GIAB COc1cc2c(cc1O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NCC2 3847530 AKAVYGZMOWPRHS-JOCHJYFZSA-N 375.468 4.409 0 40 GIAB biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc3ccccc23)N1C(C)=O 4045875 GPMKIVBXSCDHJV-UPVQGACJSA-N 398.462 4.357 0 40 GIAB biogenic COc1cccc(OC)c1C(=O)N1CCN=C1SCc1ccccc1Cl 4120266 YFUCLCVUHVYBQY-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB COc1ccccc1C(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 4120462 QVCCQKVDCFDEIY-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCCc1csc(-c2cccc(F)c2)n1 4375368 HSWRABWEQVJORP-UHFFFAOYSA-N 390.867 4.340 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC1=O 4385233 ONKICQIZCQFOEV-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB CCOC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccccc1Cl 4653391 FCLAVPKSJAGOPI-QGZVFWFLSA-N 380.271 4.347 0 40 GIAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)NC2CC2)c1 5263686 BOUWPNBKSDTCMA-OAHLLOKOSA-N 393.512 4.307 0 40 GIAB Cc1c(C)n(-c2cccnc2)c2ncnc(Nc3ccc(Br)cn3)c12 5348982 BFCCLHHLVQJBDN-UHFFFAOYSA-N 395.264 4.333 0 40 GIAB COP(=O)(OC)[C@H](OC(=O)Nc1ccccc1)C(Cl)(Cl)Cl 5356116 BKBXXSCKKXMADY-VIFPVBQESA-N 376.560 4.417 0 40 GIAB CC(C)C(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccc(C(C)(C)C)cc1 5497319 FBZJMMBYCYGQTB-UHFFFAOYSA-N 392.499 4.269 0 40 GIAB Cc1cc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2c(C)cccc12 5582414 PYSKWCFSWCKXPP-OAHLLOKOSA-N 394.496 4.377 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(C2CCCCC2)C1 5713709 NBJXTJFELBPNLC-NSHDSACASA-N 399.716 4.222 0 40 GIAB CCOc1ccccc1C(=O)OCC(=O)Nc1c(Cl)ccc(C)c1Cl 6539667 YWOLXDIKCLXRDW-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCO3)o1 6654155 BPMDIGKPNBZDTJ-UHFFFAOYSA-N 387.395 4.422 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl 6831535 CPWMBXOEXDBUPY-JTQLQIEISA-N 396.274 4.400 0 40 GIAB Cc1ccc(C)c(-n2cnnc2S[C@@H](C(=O)N2CCCC2)c2ccccc2)c1 6980031 UZWGXNIUGIYRQC-HXUWFJFHSA-N 392.528 4.340 0 40 GIAB CCOC(=O)c1sc2nc([C@H](C)Nc3ccc(Cl)cc3)[nH]c(=O)c2c1C 7002672 WNCQDJQZSSPJHY-JTQLQIEISA-N 391.880 4.296 0 40 GIAB CCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)s1 7388996 NYPCWOKMHMUVAU-JOCHJYFZSA-N 392.480 4.114 0 40 GIAB O=C(COC(=O)CCC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 7396144 OWHCDICHMJSJFA-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB Cc1cccc(C)c1OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 7783616 NEETXODYNOBNNT-QFIPXVFZSA-N 383.488 4.357 0 40 GIAB O=C(Nc1ccnn1Cc1ccco1)c1cccnc1Sc1ccccc1 7787342 ZOBOSKQDYOHZFJ-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccnc2)c1C 9271933 DYABDFMQCDHPQT-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1c(F)cccc1Cl 9500832 YBVXUUSBMSPZPZ-UHFFFAOYSA-N 386.604 4.265 0 40 GIAB Cc1ccc(Nc2nc(Cn3nc(-c4ccc(F)cc4)oc3=O)cs2)cc1 10423022 GOIOVCQBQDEYEQ-UHFFFAOYSA-N 382.420 4.199 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 11458798 JBQIEOMDDSUKNQ-TWSLPJAOSA-N 391.895 4.262 0 40 GIAB COc1ccc2cnc(C3CCN(C(=O)c4cc(C5CC5)on4)CC3)cc2c1C 12186579 GDMXFJKYIQEFJZ-UHFFFAOYSA-N 391.471 4.437 0 40 GIAB Cc1cc(C(F)F)nn1[C@@H](C)C(=O)N1CCC(c2cc3ncccc3cn2)CC1 12224327 TYHZKRLLAHFKHI-AWEZNQCLSA-N 399.445 4.040 0 40 GIAB COc1cccc([C@@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1 12507389 LIYWJNHMVMDBCL-JLTOFOAXSA-N 395.528 4.134 0 40 GIAB Cc1cc(C)c(OCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c(C)c1 12507677 UBNGNQPGTINRGM-HXUWFJFHSA-N 397.906 4.283 0 40 GIAB Cc1ccnc2nc(C(=O)Nc3ccccc3SCc3ccsc3)nn12 12764488 PPLCRGZDSZOJLD-UHFFFAOYSA-N 381.486 4.039 0 40 GIAB COc1ccccc1[C@H]1[C@H](C(=O)NCC2CC2)CCC(=O)N1c1ccc(C)cc1 13012994 UUWMAOAVTBAOPB-OFNKIYASSA-N 392.499 4.014 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2-c2ccccc2)C[C@H]1C(=O)O 14632458 RODPESRIABJXMD-WMZOPIPTSA-N 383.444 4.195 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC 16960017 BKRUAIMFCUJSPV-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1ccccc1 19017515 VIMLSIVCGNYMHA-ZRBLBEILSA-N 376.500 4.086 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C[C@@H]3CC=CCC3)CC2)C1 19019848 BXODBSMOFHJNMO-CKQIISDPSA-N 382.548 4.397 0 40 GIAB CCc1onc(C)c1-c1nc(NCc2ccccc2F)ncc1-c1cnccn1 19521177 SNUZRUVAYRHORL-UHFFFAOYSA-N 390.422 4.211 0 40 GIAB CCn1cc(CC(=O)Nc2ccc3c(c2)C[C@@H](C)N3C(C)=O)c2ccccc21 19524795 AGJMNLUSOZIZOC-OAHLLOKOSA-N 375.472 4.140 0 40 GIAB Cc1nc(C)c(C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)s1 19560152 AMRTVMQMJRQYME-VAMGGRTRSA-N 383.561 4.243 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4cc(C5CC5)n[nH]4)C3)cc2c1C 19582657 LHGVIAWGQXNAJI-KRWDZBQOSA-N 390.487 4.172 0 40 GIAB Cc1onc(C(=O)Nc2ccc3c(c2)ncn3C2CCCCC2)c1CN(C)C 19663468 PXMOXGBUEUVNQH-UHFFFAOYSA-N 381.480 4.152 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(CSc3ccccc3)s2)c1 20228112 WETYEZSJEAHPMB-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 20458719 NRTNHWWIXNLWFZ-UHFFFAOYSA-N 398.528 4.442 0 40 GIAB CCOc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1OCC 20491038 OPKYMHDYZUDTJR-UHFFFAOYSA-N 377.481 4.173 0 40 GIAB O=C(CCCc1nc(-c2ccncc2)no1)Nc1cccc(C(F)(F)F)c1 20894229 YZPMWTFWGLMLLE-UHFFFAOYSA-N 376.338 4.112 0 40 GIAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc3ccccc3s2)n1 21684398 KHWYLHMNDAIBJK-UHFFFAOYSA-N 378.457 4.116 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)c1cccnc1OCC(F)(F)F 24739776 KFISPILSDNVHGR-UHFFFAOYSA-N 379.363 4.399 0 40 GIAB Cc1ccc(C2=N/C(=C\c3ccc(C(C)C)cc3)C(=O)N2CCC(=O)O)cc1 27061452 PCPUXSSSDSEYMQ-ZHZULCJRSA-N 376.456 4.223 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cccc(Cn2cccn2)c1 28229351 OLAQZWXGMXQLDS-UHFFFAOYSA-N 391.862 4.082 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](C(=O)N2CCC(CCc3ccccc3)CC2)C1 30617737 MVFQCAJQKFQPQV-OAQYLSRUSA-N 394.515 4.003 0 40 GIAB O=C(/C=C/c1ccco1)NCCC(=O)Oc1ccc2oc3ccccc3c2c1 31775734 AIODAPFCIKGWEU-CSKARUKUSA-N 375.380 4.304 0 40 GIAB C[C@@H](c1nc2ccccc2n1CC(=O)N1CCCCCC1)N1CCCCCC1 32999850 QJFFKGOVJBHDDG-IBGZPJMESA-N 382.552 4.376 0 40 GIAB COc1cc(CN[C@@H](C)C(C)(C)C)ccc1OCC(=O)NC1CCCCC1 36612605 XGLGPZQWDLUBAJ-INIZCTEOSA-N 376.541 4.047 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)NCc3ccc(OC(F)F)cc3)sc2n1 36717401 NKNJQDYVSUHAPG-UHFFFAOYSA-N 377.416 4.148 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1-c1cccc(Cl)c1)c1cccc(F)c1 40051521 BCKWBEWNOWNMMR-GFCCVEGCSA-N 390.871 4.029 0 40 GIAB COc1ccc(NC(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)cn1 40120755 RPRWTWAYRNUFCR-UHFFFAOYSA-N 378.432 4.216 0 40 GIAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCc2ccccc21 40128031 IFIXLCYOZKOOCK-UHFFFAOYSA-N 391.492 4.254 0 40 GIAB Cc1c(C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)oc2c1C(=O)CCC2 40133462 DDHOEVMGWYENBF-UHFFFAOYSA-N 389.411 4.007 0 40 GIAB CCn1c(SCc2nc3cc(Cl)ccc3n2C)nc2ccsc2c1=O 43242578 GJMWGNPNVYQBJG-UHFFFAOYSA-N 390.921 4.310 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 44933143 TULIAJBVIRCGBA-QFBILLFUSA-N 386.923 4.438 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)cc1Cl 51316165 PBLIXHFGRGEJCX-UHFFFAOYSA-N 386.879 4.310 0 40 GIAB COc1ccc(OC)c(NC(=O)CN[C@@H](c2ccccc2)c2ccc(C)cc2)c1 57363012 WMNMAGHMUSMBES-DEOSSOPVSA-N 390.483 4.330 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(-c2ccc(F)cc2)n1 57522292 VPYPICCZSRIXIT-UHFFFAOYSA-N 379.435 4.120 0 40 GIAB CCc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 57906076 DIMZFZIUCHYPMY-HXUWFJFHSA-N 379.529 4.297 0 40 GIAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 59227416 CAGZMTUBFYKFFT-CQSZACIVSA-N 387.277 4.058 0 40 GIAB CCCC(=O)N1CCC[C@H](C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)C1 59593769 DMQQKOQIDNITGR-SFHVURJKSA-N 398.478 4.273 0 40 GIAB Cc1cc(C)cc(C2(C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CCC2)c1 63669371 FGILLFHZSZDPJK-UHFFFAOYSA-N 375.472 4.151 0 40 GIAB Cc1ccc(C)n1CCCOC(=O)CCc1nnc(-c2cc3ccccc3o2)o1 65621466 HXWIGOUPAUOOSI-UHFFFAOYSA-N 393.443 4.467 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)NCc1nc(-c2cccs2)no1 65778548 GPDWTXBTHDKKLV-UHFFFAOYSA-N 379.894 4.001 0 40 GIAB FC(F)(F)c1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccncc3)n2)cc1 67898601 UJPZUEZEBVVHFZ-SFHVURJKSA-N 388.393 4.064 0 40 GIAB biogenic,in-vitro CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2OC)cc1 71115816 PMONQKCZULARJF-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB COc1cccc(-c2[nH]ncc2C(=O)NCc2ccccc2C(F)(F)F)c1 72329226 DVVAVLPFVUJJEI-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CC2)CC1 72345176 YFCBEUWRLGGSKF-UHFFFAOYSA-N 396.556 4.113 0 40 GIAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)Cc3cccnc3)CC2)n1 72349392 JFGCAYBKDYXEEF-UHFFFAOYSA-N 385.511 4.325 0 40 GIAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)c1 72349394 ZFCJSWOFIQMRKR-QFIPXVFZSA-N 385.511 4.325 0 40 GIAB CC(=O)N1CCC(N2CCC[C@@H](c3cccc(Cc4cccc(F)c4)n3)C2)CC1 72350208 VMYBPBJNWSZICO-HXUWFJFHSA-N 395.522 4.002 0 40 GIAB CC[C@H]1[C@@H](N2CCCC2)Oc2cc3c(cc2[C@H]1c1cccc(OC)c1O)OCO3 73316018 UWMPNVWZHCIJMI-NZCIYTFRSA-N 397.471 4.102 0 40 GIAB Brc1cnc(N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)nc1 79017519 XNRGNZMJBFCFTK-CQSZACIVSA-N 386.253 4.021 0 40 GIAB O=C(c1ccc(Br)o1)N1CCC(CSCc2ccco2)CC1 90608370 DUKRLLGCMAMHNL-UHFFFAOYSA-N 384.295 4.421 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCCC[C@@H]2[C@H](C)NC(=O)OC(C)(C)C)c1 95462303 RWLSBEUPRJABPI-KBXCAEBGSA-N 389.496 4.189 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482346 NKKXORPXYVSWJZ-INIZCTEOSA-N 385.851 4.172 0 40 GIAB C[C@H](NC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1)[C@@H]1CCOC1 95961454 QWXMQSWEZJQGAP-MFEFFIJZSA-N 394.540 4.338 0 40 GIAB COCCn1nc(C)c(CNc2ccnc3cc(Br)ccc23)c1C 97573528 DGRQZNDSYJIZIW-UHFFFAOYSA-N 389.297 4.069 0 40 GIAB O=c1nc2n(nc1-c1ccc(F)cc1)[C@@H](c1ccccc1F)Nc1ccccc1-2 102348618 XNIQCVWQMPSIET-FQEVSTJZSA-N 388.377 4.223 0 40 GIAB Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(C)c1O 109174713 ORVRRXLGFMXLIM-APSNUPSMSA-N 391.254 4.409 0 40 GIAB O=C1N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1 114887518 CMOHSMWDOMUIOJ-FQEVSTJZSA-N 389.476 4.347 0 40 GIAB COc1cccc(-c2noc(CNC(=O)c3ccc(-c4ccccc4)cc3)n2)c1 169884393 SZYYCXFTJAAVKR-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB CCCOc1ccc2[nH]c(C(=O)N[C@H](CC(=O)OC)c3cccc(F)c3)cc2c1 199417059 DQHPPMYHFWGAQB-LJQANCHMSA-N 398.434 4.130 0 40 GIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223846458 LCSQXRLRISNQIS-PMACEKPBSA-N 378.501 4.347 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224136936 YAJUNYWKNZKJTC-NRFANRHFSA-N 398.572 4.339 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCC 224328739 FNLGIBXJXPRHSP-NRFANRHFSA-N 384.495 4.092 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)ccc1Cl 224515312 RLRHAWAYMYDCIE-QGZVFWFLSA-N 386.923 4.328 0 40 GIAB COC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1 224695564 SMYDCGNSLQONBM-UHFFFAOYSA-N 395.480 4.030 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCc1ccccc1CN1CCCCC1 224837519 PDCSQPYOUZBDOW-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225511875 WRHXSIJBHFASOT-FQEVSTJZSA-N 394.559 4.432 0 40 GIAB CCCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)OC)c1 225625753 UEVQGDUUHWCLNO-UHFFFAOYSA-N 386.517 4.181 0 40 GIAB C/C(=C\c1ccccc1)C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1 225758205 UFJPHTVFQWOROK-JQIJEIRASA-N 392.528 4.327 0 40 GIAB O=C(O)c1cc(Br)c2[nH]c(-c3ccccc3Br)nc2c1 226344185 QYJUCHCSYIVYMO-UHFFFAOYSA-N 396.038 4.453 0 40 GIAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN3C[C@H]3CCOC3)cc2n1 248205498 ZZYHCDATKVHXQA-CZUORRHYSA-N 382.430 4.045 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)NC(=S)N1 408607495 SPOGHTBJIJCUKA-QGZVFWFLSA-N 390.892 4.344 0 40 GIAB COc1ccc(CNC(=O)C(=O)c2c(-c3ccc(C)cc3)cc3ccccn23)cc1 408678590 SXEMXAPDTOFLHS-UHFFFAOYSA-N 398.462 4.422 0 40 GIAB COC(=O)c1ccc2nc(NC(=S)NCCC3=CCCCC3)sc2c1 409190312 RXMXYLKUPBVZRQ-UHFFFAOYSA-N 375.519 4.260 0 40 GIAB CN(Cc1ccccc1)C(=O)Cc1noc([C@H]2CC[C@H]2c2ccc(F)cc2)n1 528179883 QBYLLDHPFZXSIT-OALUTQOASA-N 379.435 4.071 0 40 GIAB CC(C)c1ccc2occ(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2c1 557357912 UFKTWWBCRUDJNV-IBGZPJMESA-N 398.528 4.421 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)NCc1nccnc1-c1cccs1 575621426 XLJUBYPJQOCJRY-UHFFFAOYSA-N 377.391 4.083 0 40 GIAB CCc1ccc([C@@H]2CCCN(C(=O)Cc3ccc(N4CCOC4=O)cc3)C2)cc1 585082160 ROTJGMMXOZUZHD-OAQYLSRUSA-N 392.499 4.154 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)c2c(C)noc2n1 585140186 PREQSJFMAVSRPI-UHFFFAOYSA-N 396.516 4.195 0 40 GIAB COc1cnccc1[C@H](C)NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1 623918704 ZEYVACNDLDWZJK-DZGCQCFKSA-N 375.419 4.019 0 40 GIAB Cc1noc(C)c1CNC(=O)N1CCC(CCc2ccc(F)cc2F)CC1 654402721 OOJHQUYULMAMLC-UHFFFAOYSA-N 377.435 4.124 0 40 GIAB Cc1nc(-c2ccccc2NC(=O)N2CCC[C@H](N3CCCC3=O)CC2)cs1 669387788 COFFHXFKNZFFLW-INIZCTEOSA-N 398.532 4.127 0 40 GIAB CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 716320 ORNMYRAKZORYNR-JLTOFOAXSA-N 380.444 4.449 0 40 GIAB CCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1cc(C)ccc1C 2079010 BVMNKGDACLCBRI-UHFFFAOYSA-N 378.472 4.470 0 40 GIAB Cc1ccc(CNC(=O)c2c(N)n(CC(C)C)c3nc4ccccc4nc23)cc1 2247369 XVIUSKUYZOIBLM-UHFFFAOYSA-N 387.487 4.061 0 40 GIAB CCCCNC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@H]2C(F)(F)F 2799878 WFMJJDLFAVXLFY-HOTGVXAUSA-N 396.413 4.082 0 40 GIAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccccc1Cl 3238809 AWJHTOFOHCNFBY-UHFFFAOYSA-N 389.854 4.151 0 40 GIAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)c1 4359757 NBNCAYPFGDTKAW-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB O=C(Nc1cc(I)ccc1Cl)C(Cl)(Cl)Cl 4680356 CIADQIXSKXJUSG-UHFFFAOYSA-N 398.842 4.253 0 40 GIAB CCCC[C@@H](CC)CNC(=O)COCC(=O)Nc1cccc(Cl)c1Cl 4691473 DDRKKLLTUJXRFT-CYBMUJFWSA-N 389.323 4.281 0 40 GIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)c4ccc[nH]4)sc32)cc1 5077415 BTSVDSKWJVQTSL-UHFFFAOYSA-N 393.468 4.131 0 40 GIAB COc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 5113898 KQUMLVXYYDDZKV-FQEVSTJZSA-N 379.387 4.371 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2oc3ccccc3c2n1 5215490 IRMBHTCJRNKDTR-UHFFFAOYSA-N 392.484 4.481 0 40 GIAB C[C@@H](NC(=O)c1ccc2[nH]c(O)c(-c3ccccc3)c(=O)c2c1)c1ccccc1 5800288 MGMVWNWFAMSZSI-OAHLLOKOSA-N 384.435 4.392 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1ccccc1Br 5884653 NQWMBSSGQQGBSV-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB Cc1ccc2nc(CSCc3cc(=O)oc4cc(C)c(C)cc34)cc(=O)n2c1 6510473 OLVWBHYAKSXQAY-UHFFFAOYSA-N 392.480 4.160 0 40 GIAB CCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccccc32)cc1OCC 6601891 MIUWCYHRWJQPIV-UHFFFAOYSA-N 386.455 4.313 0 40 GIAB COc1cccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1 6678923 DZMWITBXMIBFAR-IFXJQAMLSA-N 379.485 4.353 0 40 GIAB O=C(COC(=O)C1(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1 6876016 BHDZUZQYYATWIZ-UHFFFAOYSA-N 399.490 4.490 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C 7140180 DIBAHWITQCJXFC-AWEZNQCLSA-N 387.505 4.463 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1cc(C)ccc1C 7207461 NRRWVKPDFQDMQX-HNNXBMFYSA-N 382.489 4.012 0 40 GIAB O=C(CSCc1ccc(Cl)s1)NCc1ccc(N2CCCC2=O)cc1 7491242 OTYPDEGDCFZJRM-UHFFFAOYSA-N 394.949 4.078 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccc(SC(F)F)cc2)cc2c1OCCO2 7778919 ZPHYJFQFHZBBTG-FARCUNLSSA-N 393.411 4.433 0 40 GIAB Cc1ccc(Cn2ccs/c2=N\C(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 7814494 SFHBHRRSGZOTBA-FOVZNYCQSA-N 386.904 4.455 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8328722 YVMWOJWCYSBAFJ-GOSISDBHSA-N 396.468 4.170 0 40 GIAB COc1ccc(CC(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1 8724928 XIXSDWLLUYTTPD-UHFFFAOYSA-N 381.432 4.392 0 40 GIAB COc1ccccc1-c1cc(=O)[nH]c(Nc2nc(C)c3cc(C)c(C)cc3n2)n1 8992460 OXSGUQZUDDFSKA-UHFFFAOYSA-N 387.443 4.058 0 40 GIAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)NC2CCCC2)n1 9250072 IJGMWDKFBIUDLU-UHFFFAOYSA-N 397.544 4.410 0 40 GIAB COc1ccccc1CN(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 9579363 BGCUUEBDJLPSOI-HSZRJFAPSA-N 391.511 4.294 0 40 GIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1ccc2c(c1)OCO2 10714979 HHJHZINQUONQLU-LLVKDONJSA-N 386.404 4.329 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1 11464315 BMRYRLMMHZDCLW-UHFFFAOYSA-N 375.350 4.021 0 40 GIAB CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 11573541 XMKVGWDKFGZULW-JTQLQIEISA-N 389.864 4.070 0 40 GIAB COc1cc(OC)cc(C(=O)/N=c2/sc3ccc4ccccc4c3n2C)c1 11847336 UVOQJGPRXIVIGF-QURGRASLSA-N 378.453 4.151 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4c(C)noc4C)C3)cc2c1C 12187920 ZSXQQIGBRPKGKR-KRWDZBQOSA-N 379.460 4.176 0 40 GIAB CC(C)c1cc(C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)no1 12220460 VEXUCXBZEHRVOJ-GOSISDBHSA-N 391.475 4.094 0 40 GIAB C[C@H]1C[C@@H](C)CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)C1 12374290 WELJMNNURYMNON-GASCZTMLSA-N 386.473 4.250 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-n2cnc3ccccc32)cc1 12516265 DHNCEZPVPCZAAI-NRFANRHFSA-N 396.494 4.030 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1F 12562240 NDKKOKKSDXRMLC-LBPRGKRZSA-N 375.831 4.045 0 40 GIAB COc1ccc([C@H]2CCCN2Cn2ncn(-c3ccc(OC)cc3)c2=S)cc1 12597738 BKPMVJMIUHKGJM-HXUWFJFHSA-N 396.516 4.215 0 40 GIAB Cc1noc([C@H](C)Sc2nc3sc(-c4ccccc4)cc3c(=O)n2C)n1 12971226 GXQRMDRFWAYTKY-JTQLQIEISA-N 384.486 4.207 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCc3ccccc3CN(C)C)ccc2c1 12997210 BKPXABJLLHORIT-QGZVFWFLSA-N 376.500 4.330 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccsc1)N(C)C 13011131 GBOSQSIKDGRGGO-INIZCTEOSA-N 389.908 4.398 0 40 GIAB Cc1ccc(NC(=N)Nc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1Cl 13634085 QRYZZARITSBTJL-UHFFFAOYSA-N 381.867 4.090 0 40 GIAB CCOc1cc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)ccc1O 13992630 VXHNWIKREQZVPS-UHFFFAOYSA-N 397.563 4.497 0 40 GIAB Cc1ccc(CN(C)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)o1 14227847 NLWPLKSRRFEBOQ-UHFFFAOYSA-N 396.512 4.425 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@@H]3CCCC[C@@H]32)C1=O 14241721 YQKVBGLHINWPPG-NSXLHWASSA-N 391.515 4.219 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 19693171 POPXFIUWOCDPQI-GOSISDBHSA-N 379.847 4.011 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 20403908 UXEDIAMJVSHANC-QGZVFWFLSA-N 393.270 4.245 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCC2)cc1 21805549 MICKNMLAWFBBIN-SFHVURJKSA-N 381.501 4.278 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(CN2CCCCC2)cc1 21962557 UGSXIBPUUKCESJ-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB Cc1ccccc1C(=O)NCCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 22021238 LHSZGYKHSQRGPV-UHFFFAOYSA-N 394.471 4.185 0 40 GIAB CCN(CC)CCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1 22074946 GCHVJDYVZJKMQM-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N1CCCc2ccccc21 22082988 YJHCUYHOFKXGPH-CQSZACIVSA-N 396.491 4.081 0 40 GIAB COc1ccc(Cc2nc(-c3ccc(CNC(C)=O)s3)cs2)cc1OC 23624924 GYYRBNPTZCYUNC-UHFFFAOYSA-N 388.514 4.116 0 40 GIAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(Cc2cccs2)CC1 23994951 SONNWDDSXQAFCF-UHFFFAOYSA-N 392.524 4.285 0 40 GIAB O=C(NCCCC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)c1ccco1 24385930 CCRFUFWBVVGLNV-INIZCTEOSA-N 397.500 4.153 0 40 GIAB CCc1nc(C)c2c(C)c(C(=O)NCCc3c[nH]c4ccccc34)sc2n1 26222536 LSSLYTVLKUHRPR-UHFFFAOYSA-N 378.501 4.324 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(C(F)(F)F)nc2)c1 26263336 ZAJDZOXWRIOFOH-HNNXBMFYSA-N 380.366 4.095 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)N[C@H](C)c1ccc(-n2cccc2)cc1 28236869 FETCXMHVRIVACL-HUUCEWRRSA-N 390.409 4.439 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 30860405 RJKRJCCYEZXSMZ-KNKQGSTJSA-N 382.548 4.481 0 40 GIAB CN(C)c1cccc(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)c1 32610060 HSNJTUOPPVGYER-UHFFFAOYSA-N 388.393 4.269 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1C 32924231 CXPQHIMMEDWDFO-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CCC(N2CCc3ccccc3C2)CC1 40150152 SAQDVCJBIRRCIR-UHFFFAOYSA-N 385.511 4.140 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2Cc2nc(-c3ccccc3)oc2C)cc1 48374057 UMPWWHACJHJLFW-OAQYLSRUSA-N 391.471 4.262 0 40 GIAB O=c1[nH]c(NCCc2ccccc2)nc2nccc(-c3ccccc3Cl)c12 49546236 FZZKGLMIINVQRT-UHFFFAOYSA-N 376.847 4.293 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)N[C@H]2CCSc3c(F)cccc32)c1C 57613697 QSBRJYBYXKLLAN-INIZCTEOSA-N 389.496 4.225 0 40 GIAB COCCOc1cccc(NC(=O)c2ccccc2NC(=O)c2cccs2)c1 58157181 IMTLBPNIPWGTMY-UHFFFAOYSA-N 396.468 4.278 0 40 GIAB CCC(CC)(CNC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1)N(C)C 58440160 UEEUCVGPUWCQKU-UHFFFAOYSA-N 396.535 4.205 0 40 GIAB O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 65792371 LVOPALAULSIDFM-KGLIPLIRSA-N 390.340 4.167 0 40 GIAB CCCCN(C)C(=O)CSc1nccn2nc(-c3ccc(OCC)cc3)cc12 67290344 JHDLHGLWUNPZDV-UHFFFAOYSA-N 398.532 4.146 0 40 GIAB COc1cc(C(=O)N2c3ccc(O)cc3[C@H](C)CC2(C)C)cc(OC)c1OC 70666526 FSGVKEADFLITRQ-CYBMUJFWSA-N 385.460 4.351 0 40 GIAB biogenic COc1ccc(C2(c3nnc(COc4cccc(C)c4)o3)CCOCC2)cc1 71889843 LZUPDRWIOPLYDQ-UHFFFAOYSA-N 380.444 4.062 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@H]3CCC[C@H]3O)o2)cc1 72301339 NJTNKCUJMKEYDB-YLJYHZDGSA-N 376.456 4.208 0 40 GIAB C[C@H]1CN(C(=O)NCc2sccc2Br)C[C@@H](c2ccccc2)O1 84714060 MKJIRJTVSSVWOO-WFASDCNBSA-N 395.322 4.182 0 40 GIAB COc1ccc2[nH]c(CCCSc3nnc(-c4cc(C)cc(C)c4)o3)nc2n1 95468099 ZERURZBKSVOCPM-UHFFFAOYSA-N 395.488 4.358 0 40 GIAB Cc1ccc(N2CCCc3sc(C(=O)Nc4cccc(C)c4C)nc32)nn1 96037467 MUFDHDRRALOJGR-UHFFFAOYSA-N 379.489 4.195 0 40 GIAB CO[C@@](C)(CNC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1F 96123516 JEXFCNALPCUKTG-SFHVURJKSA-N 386.250 4.189 0 40 GIAB O=C(c1c[nH]c2c(Cl)cccc2c1=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 96232244 AJUXJVLZBDFPMF-KRWDZBQOSA-N 392.846 4.035 0 40 GIAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(I)cc1 96761855 OUVINMCJFBWIGB-UHFFFAOYSA-N 379.241 4.042 0 40 GIAB CCc1ccc(-c2cc3c(=O)n(C[C@H](O)c4ccc(Cl)cc4)ccn3n2)cc1 98212938 BOVWJRNQBMGDSS-NRFANRHFSA-N 393.874 4.112 0 40 GIAB Fc1ccc(N/C=C\c2nnnn2-c2ccc(Br)cc2)cc1Cl 100662000 KYQSJWBCPZGSLG-FPLPWBNLSA-N 394.635 4.300 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cccc(C(F)(F)F)c2)C1 102501164 OHRIMQSIOBYRMC-HNAYVOBHSA-N 383.410 4.289 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccccc2n1)c1ccc(N2CCOCC2)cc1 206899950 FAAXOLIXDGHPTI-UHFFFAOYSA-N 398.466 4.090 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc([C@H](O)c2ccccc2)s1 207970182 JEVXUDREWNPVSF-HXUWFJFHSA-N 387.888 4.178 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)Cc1ccc(Cl)cc1F 223419586 ZXESGLCCHBCBDC-UHFFFAOYSA-N 394.233 4.384 0 40 GIAB Cc1cc(NC(=S)NCC2(c3ccccc3)CCOCC2)ncc1Cl 224011421 KLODKUMUTKEYTP-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224079995 SAPUCGBNSVYNKB-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1COCc1ccccc1 224352768 HFNQVTDFYYGNBE-UHFFFAOYSA-N 391.423 4.393 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 225243665 ZESHEKNNVOLVPA-QGZVFWFLSA-N 397.924 4.423 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225441979 MLMRIGYYZFZCTF-RTWAWAEBSA-N 394.559 4.302 0 40 GIAB O=C(c1ccc(O[C@H]2CCSC2)nc1)N(Cc1ccccc1)c1ccccn1 225713206 FNLWKYVMVSQWTD-IBGZPJMESA-N 391.496 4.208 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260812545 GCEOQXRIPTXWPQ-AVRDEDQJSA-N 376.541 4.187 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NC[C@H](O)c1ccc(-c2ccsc2)o1 390831225 QNTAMZZTXADMGZ-HNNXBMFYSA-N 379.840 4.193 0 40 GIAB Cc1csc2nc(SCC(=O)Nc3ccc(Cl)cc3F)nc(O)c12 408597855 OLVNLYYNMXJIEM-UHFFFAOYSA-N 383.857 4.229 0 40 GIAB O=C(NCc1cc2ccccc2o1)C1(S(=O)(=O)c2ccccc2)CCCCC1 561717338 YJQVYWXINUGQHP-UHFFFAOYSA-N 397.496 4.226 0 40 GIAB O=C(O)c1cc2cc(CN3C[C@H](c4ccccc4)[C@@H]4COCC[C@H]43)ccc2o1 565601482 XXAKINGYFNFWNC-HSALFYBXSA-N 377.440 4.136 0 40 GIAB Cc1nnsc1C(=O)n1nc(Nc2ccccc2)cc1Nc1ccccc1 575442790 AHYDXGHCHRALSV-UHFFFAOYSA-N 376.445 4.219 0 40 GIAB Brc1ccc(-c2cnc(CN3CC[C@@H](Cc4ccncc4)C3)[nH]2)cc1 680000700 BVJQVNCCXNNGNK-INIZCTEOSA-N 397.320 4.299 0 40 GIAB O=C(NN1C[C@H]2CCC[C@@H](C2)C1)c1cnc(OC2CCCCC2)c(Cl)c1 1644682388 KMNLZSQZPHAJGP-GJZGRUSLSA-N 377.916 4.213 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C)n2CCc2ccccc2)cc1 923699 XTNGJSLYDMELHF-MRXNPFEDSA-N 380.517 4.257 0 40 GIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCCCC3)n12 929769 XVKIHNAORBZAPW-UHFFFAOYSA-N 382.533 4.302 0 40 GIAB COc1ccc(C[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)O)cc1 976087 HNUOBBLJTKTPON-LBPRGKRZSA-N 382.243 4.274 0 40 GIAB CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23 1263422 DKLHCGKMWFTIIQ-UHFFFAOYSA-N 386.860 4.274 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2ccccc2)c(=O)cc1Cl 1400375 YBFMSSHNKHQMTK-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccccc1Br 2111747 SWTWCALEHNPGHR-SGWGQVFISA-N 383.289 4.086 0 40 GIAB biogenic O=C1N/C(=C\c2cccn2-c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1 2785372 GEPGUVLNXOGAJD-UYRXBGFRSA-N 377.831 4.224 0 40 GIAB C[C@H](NC(=O)c1sc2cc(OC(F)F)ccc2c1Cl)[C@H]1CCCO1 2790315 QACBCRAKQWVHKH-GZMMTYOYSA-N 375.824 4.453 0 40 GIAB CC(NC(=O)Nc1ccccc1Br)(C(F)(F)F)C(F)(F)F 3188918 YVFVJECDOOJHIT-UHFFFAOYSA-N 379.098 4.454 0 40 GIAB biogenic Cc1nc(SCC(=O)N2CCCC[C@@H]2C)c2c3c(sc2n1)CCCC3 3264042 QPPWTYXJOLGHRG-LBPRGKRZSA-N 375.563 4.372 0 40 GIAB COc1cc2nc(SCc3ccc(C)cc3)n3nc(C)nc3c2cc1OC 4050883 PRNVWSKLNIHCRR-UHFFFAOYSA-N 380.473 4.204 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nnc1-c1cccs1 4516595 UPJZQNNMDGOHSB-MELADBBJSA-N 378.567 4.060 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(Br)cc1F 4806943 NQVRHOIIFWSEIT-UHFFFAOYSA-N 392.249 4.450 0 40 GIAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(F)cc1F)CCCN4CCC3 4921967 IGOYBRFBSIMVIF-UHFFFAOYSA-N 395.409 4.142 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 4933438 KALGAZFAIGJMNR-UHFFFAOYSA-N 394.302 4.006 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC(C)C)c(C)c1 5017241 RGTMHRITGUYBQX-UHFFFAOYSA-N 384.505 4.115 0 40 GIAB COc1ccc2nc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)[nH]c2c1 5185414 YLCNAEULCHSZMC-IBGZPJMESA-N 381.501 4.417 0 40 GIAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)NC2CC2)c1 5263684 BOUWPNBKSDTCMA-HNNXBMFYSA-N 393.512 4.307 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1Cl 5448582 FYXSWKKYCWSIML-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB COc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1 6581605 MNFJKDLNZLVXIR-JXMROGBWSA-N 376.408 4.047 0 40 GIAB O=C(NCCNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cccs1 6759975 QXRMWGXJAIJNSN-UHFFFAOYSA-N 399.324 4.429 0 40 GIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 6907851 CLSAHDLXYXTWAA-CQSZACIVSA-N 394.500 4.070 0 40 GIAB Brc1ccc(-c2nnn(Cc3csc(-c4ccccc4)n3)n2)cc1 7148600 QZPIGNIVQBQMLM-UHFFFAOYSA-N 398.289 4.274 0 40 GIAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)o1 7781678 REIBNSUTLVZSTR-UHFFFAOYSA-N 397.884 4.341 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1csc(-c2ccsc2)n1 7843825 UOHGNMDBVICHJX-UHFFFAOYSA-N 380.498 4.330 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 7871995 KJMQVHXXCIWJGK-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CCc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 8085529 WPGVGWQRWGFGQJ-UHFFFAOYSA-N 388.533 4.086 0 40 GIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1c[nH]c2ccccc12 8130652 HZGPHQJDIFUSBU-NSHDSACASA-N 393.424 4.310 0 40 GIAB FC(F)n1ccnc1CSc1nnc(-c2ccccc2Br)o1 8778772 PJOUIKUIWOVEPH-UHFFFAOYSA-N 387.209 4.383 0 40 GIAB CCOc1cc(-c2nnc(NC(=O)c3ccccc3)o2)cc(OCC)c1OCC 9274739 IONNWWOXVGXAQI-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB O=C(COC(=O)c1cccc(OC(F)F)c1)c1cccc(Br)c1 9451797 GUXNSTSTVSZXME-UHFFFAOYSA-N 385.160 4.090 0 40 GIAB CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(Br)cc2)cs1 9659458 DOVNVQTTYVDIGV-UHFFFAOYSA-N 396.310 4.071 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1C(F)(F)F 10903212 LREGNMWYFNLWPN-UHFFFAOYSA-N 387.405 4.497 0 40 GIAB O=C(CNc1ccccc1Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1 11623627 DDRZHXQRTQMKFX-UHFFFAOYSA-N 399.494 4.455 0 40 GIAB COc1ccccc1CC(=O)N[C@H](CC(C)C)c1nc2cccnc2n1C(C)C 12114115 AOMXCKWHZGGXPC-LJQANCHMSA-N 394.519 4.467 0 40 GIAB CCc1nc2cc(NC(=O)c3cc(-c4ccccc4OC)on3)ccc2n1C 12147374 NQVLLGREBRXEJF-UHFFFAOYSA-N 376.416 4.052 0 40 GIAB COc1cc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c2ccccc2n1 12197088 BSBCKLKCLKEHRI-UHFFFAOYSA-N 389.455 4.122 0 40 GIAB O=C(CCc1ccc(-c2ccccc2)o1)NCc1ccc(Cn2cccn2)cc1 12625919 ITFIDGXNDHIXMH-UHFFFAOYSA-N 385.467 4.440 0 40 GIAB COc1cccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2OC)c1 12750021 PSGLHBURZRPFLQ-JXMROGBWSA-N 390.277 4.138 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1 12820876 AQABXDJPRGQDSI-KRWDZBQOSA-N 386.923 4.197 0 40 GIAB O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(Cl)c(C(F)(F)F)c1 12971145 GWVSZSPMSKMMED-UHFFFAOYSA-N 386.786 4.361 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)c(C)c1 14002764 RDRJKBBGIFDHDP-UHFFFAOYSA-N 380.488 4.337 0 40 GIAB COc1cccc(CC(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c1 14197112 JAWABBWDMYHKER-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 15640577 NTGBYWPHUNHJPL-UHFFFAOYSA-N 378.354 4.067 0 40 GIAB COc1cccc(CNc2ncc(-c3nccn3C)c(-c3cccs3)n2)c1 19291802 VDAJUKPWYGFCFF-UHFFFAOYSA-N 377.473 4.226 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 21704144 LZRSOPZYHCQYMW-MRXNPFEDSA-N 388.261 4.198 0 40 GIAB CC(C)CN(CC(C)C)Cn1nc([C@@H]2COc3ccccc3O2)n(C)c1=S 23381296 XJYAPKLVSUEVOB-SFHVURJKSA-N 390.553 4.035 0 40 GIAB CCCc1noc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 25051240 BUMRPDWJLXRBHN-UHFFFAOYSA-N 391.500 4.486 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N2CC=C(c3ccc(O)cc3)CC2)cc1Cl 25680350 ZRYXMDBARNSFNG-CQSZACIVSA-N 386.879 4.171 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(Br)o2)N2CCCCC2)cc1 27581782 BPKGEFFLJOAYDA-INIZCTEOSA-N 391.309 4.308 0 40 GIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1nc(Cl)ccc1Cl 32754747 JZGZSYIHEWHEGT-UHFFFAOYSA-N 385.201 4.405 0 40 GIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1Cc2ccccc2O1 32768667 GRELOTVYZIKEDH-YUBLGHJLSA-N 381.475 4.404 0 40 GIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104819 ICAMTYSXWVYUSH-DCGLDWPTSA-N 388.512 4.265 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875319 BHHUBZUSXOZWFD-JOCHJYFZSA-N 384.495 4.285 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 44911529 POUASTXUEZWWFY-UHFFFAOYSA-N 380.488 4.348 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1Cl 44939933 CCAZMMWOSWNCBU-UHFFFAOYSA-N 383.835 4.014 0 40 GIAB C[C@H](c1cc2ccccc2o1)N(C)Cc1ccc(S(=O)(=O)N2CCCC2)o1 47280021 UXOXIRAXNDGLPW-OAHLLOKOSA-N 388.489 4.003 0 40 GIAB CC(C)n1ncc2c(C(=O)NCC3(c4ccc(F)cc4)CC3)cc(C3CC3)nc21 48309798 KPFNHJXDVMQEBB-UHFFFAOYSA-N 392.478 4.490 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3C)ccc1OCCc1ccccc1 49548285 WQYDCBVURWGMGH-QGZVFWFLSA-N 377.444 4.174 0 40 GIAB O=C(c1cccs1)N1CC(C(=O)N(Cc2ccccc2)c2ccccc2)C1 62022603 BJDRTZVYPQIDKX-UHFFFAOYSA-N 376.481 4.054 0 40 GIAB CC(C)[C@@H](NC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1)C(=O)O 62715561 LNDPLEWDAHROGW-RGFVMQALSA-N 387.863 4.158 0 40 GIAB CCOc1ncccc1C(=O)Nc1nc(-c2ccccc2OC(F)F)cs1 68023438 HYHNIEGTTMAVNT-UHFFFAOYSA-N 391.399 4.458 0 40 GIAB CC(C)Cn1ccc2c(NC(=O)CCn3cnc4ccccc4c3=O)cccc21 72325502 RHLGNCSTGUSJBF-UHFFFAOYSA-N 388.471 4.036 0 40 GIAB biogenic O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349400 ZXVUZKKYRGVTBK-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB COc1ccccc1[C@@H](CNc1cc(-c2cc(C(C)C)n[nH]2)nc(C)n1)N(C)C 72373357 JCXFXPRHELBDNR-HXUWFJFHSA-N 394.523 4.022 0 40 GIAB CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72378894 VIFSFAWIKALYMJ-OAQYLSRUSA-N 399.498 4.217 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2cccc(-c3cccc(F)c3)c2)(C(=O)NC)C1 72391535 KSGZVTMWGBLNDK-XMMPIXPASA-N 396.506 4.190 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nc(C)n2c1CCCC2 79100833 BVCBKMMNXXBRQQ-GJZGRUSLSA-N 383.492 4.225 0 40 GIAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2C(=O)Nc2nc3ccccc3s2)C1(C)C 84670954 VOKZOBFYXPNJPL-KYJSFNMBSA-N 397.544 4.464 0 40 GIAB O=C(COC(=O)CCc1ccc(Cl)s1)N[C@H]1CCC[C@@H](C(F)(F)F)C1 95369359 MKAJFTSWXKDVOO-MNOVXSKESA-N 397.846 4.115 0 40 GIAB Cc1c([C@H](C)N[C@@H](C)c2ccc3c(c2)OCO3)nnn1-c1cccc(Cl)c1 95967237 SBDJVPVKCOJIRJ-STQMWFEESA-N 384.867 4.370 0 40 GIAB CC(C)[C@@H](C)NC(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96154556 SXHYYOOHPBADPJ-CYBMUJFWSA-N 384.505 4.326 0 40 GIAB C[C@@]12C[C@H](NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2 101084960 GUKNKGAMRPRIQK-WMLDXEAASA-N 395.203 4.497 0 40 GIAB CC(=O)N[C@@H]1CCCN(C(=O)c2cc(C)c(-c3cccc(Cl)c3)s2)C1 102232921 PKTAUVKHNBIHST-MRXNPFEDSA-N 376.909 4.118 0 40 GIAB CCSc1nnc(C(F)F)n1NC(=O)C12CC3C[C@](C)(C1)C[C@](C)(C3)C2 102443998 OSBLVZXCPRGEOU-QGDGABGRSA-N 384.496 4.394 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccccc2)[C@H]2C(=O)C[C@H]3CC[C@H]2N3C)cc1 103028055 OASNXWZZXKDNBU-UMCMBGNQSA-N 377.484 4.104 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)cc1 113961923 GILGKJVRBZJRKS-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CN(C)C(=O)COc1ccc(NCc2ccc(-c3c(F)cccc3F)o2)cc1 115613057 HCTHENBXJGCTAA-UHFFFAOYSA-N 386.398 4.304 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222585574 CSBMNKPEAMYZAL-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C(C)C 223221821 DWQLRNBIXJMGOX-SFTDATJTSA-N 399.608 4.005 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223241532 XIWUQYFBTCRAHF-SFHVURJKSA-N 384.495 4.092 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 224665988 MAAINBJNBSHMMJ-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 224896375 LPIAATKGYWEHHR-UHFFFAOYSA-N 375.350 4.391 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1C1CCCC1 225011633 JAMKMDWLNCUIBI-SFTDATJTSA-N 392.528 4.440 0 40 GIAB O=C(O)C[C@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1 225215069 NIHCYDRUNZOZGM-AWEZNQCLSA-N 391.905 4.452 0 40 GIAB O=C(c1cccc(Cl)c1Cl)N1C[C@H](c2ccccc2)[C@@H](c2ncon2)C1 238871871 NCKMBVJGNHCJLO-CABCVRRESA-N 388.254 4.400 0 40 GIAB Cn1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)cc21 257198788 IGUKVIWLZAHKCK-HYVLGVRCSA-N 389.543 4.214 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3ccccc3C(=O)O)c2)CC1 257268120 MKHYNWDSJKHEFF-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)cc1 257322905 WHYGDJNWNLUUJO-XUTJKUGGSA-N 388.515 4.413 0 40 GIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc3ccccc23)CC1 408628856 DXGTVJDSBURMQO-UHFFFAOYSA-N 387.483 4.151 0 40 GIAB CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411352 GSBDEDBXRZVBPB-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB CC(C)c1oc([C@H]2CCCN2S(=O)(=O)c2ccccn2)nc1-c1ccccc1 550857708 OKJNDWRSXHGKRN-QGZVFWFLSA-N 397.500 4.386 0 40 GIAB CSCC[C@@H](NC(=O)CCCn1c(C)ccc1C)c1nc2ccccc2[nH]1 575443403 CFZVRZMLQAGNOL-LJQANCHMSA-N 384.549 4.372 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 618255845 ZVZWHHJFTWIINV-SFTDATJTSA-N 386.499 4.195 0 40 GIAB CO[C@H](c1nc(-c2ccc3scc(Br)c3c2)no1)[C@@H]1CCOC1 664911610 FLVQBGXWMCVSDZ-YGRLFVJLSA-N 395.278 4.438 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(O)CCCc2sccc21 1889139278 JXACVWHMQOMFER-SFHVURJKSA-N 383.435 4.040 0 40 GIAB O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(Cl)cc1Cl 890413 HVMIZRQHBPLDKI-UHFFFAOYSA-N 377.179 4.140 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@H]3[C@H]2c2ccccc2O4)c1 1322916 VCNRGLNHTJJNCG-VDEVERMRSA-N 390.483 4.051 0 40 GIAB biogenic CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccn1 1362621 OEUIDEXUYIWVMJ-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O[C@@H](C)C(=O)OC)cc12 1463682 GEQGHIXOVBRHHB-ZDUSSCGKSA-N 398.411 4.225 0 40 GIAB biogenic O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)cc1 1962577 YLICEIFEWHMMNB-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB CC(C)Oc1ccc(/C=C2\N=C(c3ccccc3Br)NC2=O)cc1 2352370 IHDKXRGMRVITCW-BOPFTXTBSA-N 385.261 4.154 0 40 GIAB O=C(c1cccc(CN2CCC3(CC2)OCCO3)c1)c1ccc(Cl)c(F)c1 2515240 PEHZSZCYKXJYAC-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB O=C(c1cccnc1Cl)n1cc(-c2ncc(C(F)(F)F)cc2Cl)cn1 3133267 IVWVSLUAGLNTIH-UHFFFAOYSA-N 387.148 4.354 0 40 GIAB COc1cccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 3296230 NKTIXMFFRUJDFO-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB CCCc1ccc(Oc2coc3cc(OCC(=O)NCC)ccc3c2=O)cc1 3358781 OHYZQKAUGFJSHG-UHFFFAOYSA-N 381.428 4.053 0 40 GIAB COc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 3371787 ORZQAGKQMBVOJO-UHFFFAOYSA-N 377.396 4.255 0 40 GIAB COc1ccccc1C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 4305495 QRGSXJQOBZPDTA-LJQANCHMSA-N 378.497 4.291 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(OC)cc1 4679468 PNFABNQBUNQLEG-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)cc1 4852774 GCSZSUAACWSAKM-OXQOHEQNSA-N 386.835 4.286 0 40 GIAB COc1ccc(-c2cc3nc(C)c(C)c(NCC(C)(C)CN(C)C)n3n2)cc1 4980192 OQTLSGFBNYSNSV-UHFFFAOYSA-N 381.524 4.021 0 40 GIAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4F)CC3)nc12 5182752 GCQSYVRTMIHJLK-UHFFFAOYSA-N 389.883 4.360 0 40 GIAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 6548030 DDCGVWVDFDYSHM-UHFFFAOYSA-N 387.936 4.453 0 40 GIAB COc1ccc2c(CC(=O)Nc3cc(OC)c(Cl)cc3OC)coc2c1 6589612 ZBXYEJYFDVRMFR-UHFFFAOYSA-N 375.808 4.293 0 40 GIAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCSc3ccccc32)cc1 6625818 YUKLTVUQSKEOJR-UHFFFAOYSA-N 389.476 4.435 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 6825145 XYNJILBYGPZDMU-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB CCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C)cc2)ccc1Cl 6880534 WVQTUQGZYCFQLD-UHFFFAOYSA-N 389.835 4.011 0 40 GIAB CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 7000302 QRVNAXADHFZDHD-SNVBAGLBSA-N 389.546 4.500 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)O)o1 7342624 LABGOZSNKONNCO-ZROIWOOFSA-N 387.373 4.018 0 40 GIAB CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1nc2c(C)cccc2s1 7778494 QCFGNOBHUDMYMX-CQSZACIVSA-N 397.475 4.150 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 7889498 XXSMXUNBNTZWLT-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1 8093818 KNZBBWKYZXQLBM-AWEZNQCLSA-N 377.469 4.386 0 40 GIAB COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(OC)c2)C2CC2)cc1 8164497 YPOMFUIZTADVNH-UHFFFAOYSA-N 375.852 4.171 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccs3)ccc21 8959041 XNGAINGMRWRECJ-UHFFFAOYSA-N 386.517 4.337 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)ccc1F 8961223 HZGSEXPRIMWNIP-UHFFFAOYSA-N 398.415 4.293 0 40 GIAB CCCOc1ccc2c(c1)sc1ncc(NC(=O)c3ccccc3C)c(=O)n12 9029132 MUPXAVJLZFFGOF-UHFFFAOYSA-N 393.468 4.259 0 40 GIAB COc1ccccc1-c1noc(CSc2nc(O)cc(-c3ccccc3)n2)n1 9941075 WRJCWDFTMPUCJC-UHFFFAOYSA-N 392.440 4.200 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 10112452 TVXWTLCEJUYQRG-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB Cc1ccc(Nc2nc(CSc3nnnn3Cc3ccco3)cs2)cc1 11307061 RXTLRSMHXCWDEO-UHFFFAOYSA-N 384.490 4.115 0 40 GIAB COc1cccc(COc2cnc(C(=O)Nc3ccc(Cl)cc3)cc2O)c1 12169488 GDBVUUXGLBALIG-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB CCOc1ccc(CN2Cc3ccccc3OC3(CCOCC3)C2)cc1OC 12275961 AAYDPVVFCTUZRD-UHFFFAOYSA-N 383.488 4.038 0 40 GIAB Cc1cccc(-c2nc(CC(=O)Nc3ccccc3N3CCOCC3)cs2)c1 12554077 ZWTFMQIYZOPBSP-UHFFFAOYSA-N 393.512 4.136 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 12655051 PIBHRQRDQUQSSA-UHFFFAOYSA-N 399.878 4.353 0 40 GIAB CC(C)c1ccc(CN(C)CC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 12746076 LTWREKUSIXIRPY-UHFFFAOYSA-N 379.504 4.007 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1SCc1cccs1 12749488 FUZNVUOKMIPQSI-UHFFFAOYSA-N 393.497 4.268 0 40 GIAB COc1cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc(OC)c1OC 12862666 BCYOOXMWGDJOME-GFCCVEGCSA-N 386.473 4.155 0 40 GIAB O=C1O[C@@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)Cc2ccccc21 12863688 MBTYYXQENIECQQ-CTNGQTDRSA-N 389.476 4.004 0 40 GIAB Cc1ccc(NC(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 12925713 MABHKKUOLOPDAD-UHFFFAOYSA-N 387.483 4.346 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)Nc4cccs4)c3)cn2n1 13710932 TVMBRPCLNPCTIY-UHFFFAOYSA-N 379.445 4.419 0 40 GIAB COc1cc2c(cc1/C=C/C(=O)N(C)Cc1ccc(Cl)s1)O[C@H](C)C2 14228742 CJSLIBAMVCPUFS-RPTYSRGTSA-N 377.893 4.405 0 40 GIAB Cc1ccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 15011898 REVUHZHIOWVDII-HMAPJEAMSA-N 398.487 4.344 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(nc(-c3ccccc3)[nH]c2=O)N1 17045175 PQPMPQGTTBJHIJ-ZDUSSCGKSA-N 386.238 4.218 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)c1ccccc1Cl 18247095 PBIMIQRCQKEEBU-IYBDPMFKSA-N 383.831 4.239 0 40 GIAB Oc1c(-c2ccccc2)sc2[n+]1ccc1sc(-c3ccccc3)c(O)[n+]12 19074864 IJQGTCCIIIUYCG-UHFFFAOYSA-P 378.478 4.032 0 40 GIAB O=C(c1cccs1)N1CCC(c2nc(C3CC3)ncc2-c2ccncc2)CC1 19342621 MAOQERDRVNYPFG-UHFFFAOYSA-N 390.512 4.497 0 40 GIAB O=C(C1CC1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344240 KKKIHJZNZIOJBO-GFCCVEGCSA-N 381.423 4.340 0 40 GIAB CN(C)C(=O)c1cc([C@H]2CCN(C(=O)CC3CCCCC3)C2)nc2ccccc12 19761628 MJLFLZBKHAHINT-SFHVURJKSA-N 393.531 4.223 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2C[C@H]1C 20449005 ZQGWYQVOFUTCRV-OAHLLOKOSA-N 386.517 4.163 0 40 GIAB O=C(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc(F)cc1 20951138 RVPDCIALRBZELH-NRFANRHFSA-N 380.488 4.417 0 40 GIAB CN(Cc1ccccc1)C(=O)COc1ccccc1-c1nc(-c2ccccc2)no1 21524630 HROBLZJMFZVODK-UHFFFAOYSA-N 399.450 4.441 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccccc1 21580597 QCSBOZLHAHIJCP-UHFFFAOYSA-N 379.441 4.039 0 40 GIAB CCN(CC)CCCN[C@@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 31939006 JBAYWFJJBDOWFT-INIZCTEOSA-N 397.774 4.437 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 32414414 IKAXGHWQTRQOTC-NHCUHLMSSA-N 380.536 4.159 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cc2c(s1)CC[C@H](C)C2)N1CCCC1 32688914 RYUDAEZDJXKODK-QFBILLFUSA-N 398.572 4.448 0 40 GIAB O=C1COc2cc(C(=O)Oc3ccc4ccccc4c3Br)ccc2N1 32722057 XQOSCGKHVFQUCO-UHFFFAOYSA-N 398.212 4.152 0 40 GIAB O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(F)cc1F 32740505 FIAJZACASDTJDR-QGZVFWFLSA-N 383.416 4.233 0 40 GIAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 33561501 IWEGFQXEJQTWMC-HNNXBMFYSA-N 393.321 4.203 0 40 GIAB O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)[C@H]1CCS(=O)(=O)C1 55855240 LHDSKSXQROWZRX-ZDUSSCGKSA-N 384.284 4.034 0 40 GIAB S=C(Nc1cccc2cnccc12)NC1CCN(Cc2ccccc2)CC1 58377100 WBRKHLLZLNQKEU-UHFFFAOYSA-N 376.529 4.186 0 40 GIAB Cc1noc(C)c1[C@@H](C)C(=O)N(Cc1cccc(Br)c1)C1CC1 58427128 XJQYGAFZNFUWMD-LLVKDONJSA-N 377.282 4.349 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1Cl 59317893 GQMHGAQQBVLXJO-OAHLLOKOSA-N 393.314 4.418 0 40 GIAB CNc1nc2c(s1)[C@@H](c1cccc(OCc3ccc(F)cc3)c1)CC(=O)N2 66091362 SJNCOZGWKISZEL-MRXNPFEDSA-N 383.448 4.377 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)NCc2nc(-c3ccc(F)cc3)c[nH]2)cc1 72307491 UNDKROYSPHTHNX-AWEZNQCLSA-N 387.480 4.208 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349445 ZLIVYKZURBTJOH-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)N1CCOC[C@H]1c1ccccc1 78936494 ZSEWRFXZYYFDAW-FQEVSTJZSA-N 376.460 4.095 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCCC[C@H]2[C@@H](C)NC(=O)OC(C)(C)C)c1 95462302 RWLSBEUPRJABPI-KDOFPFPSSA-N 389.496 4.189 0 40 GIAB NC(=O)Nc1cccc(C(=O)Nc2ccc3ccc(Cl)c(Cl)c3n2)c1 95463211 QMTNQFGAWUYGGJ-UHFFFAOYSA-N 375.215 4.285 0 40 GIAB c1ccc(Nc2ccc3nc(C4CCN(Cc5nccs5)CC4)nn3c2)cc1 96038319 BURPLQNAJQZNRH-UHFFFAOYSA-N 390.516 4.309 0 40 GIAB CC[C@](CNC(=O)CCc1ccccc1Br)(OC)c1ccccc1 96123745 PTECCDYXGVZHDV-HXUWFJFHSA-N 390.321 4.450 0 40 GIAB O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 100011853 RAQPAPMBITVVOX-FWSJURHISA-N 377.440 4.024 0 40 GIAB COc1ccc2[nH]c(=O)c(/C=C3\SC(=O)N=C3Nc3ccccc3)cc2c1 101720634 YMMNDSGJXBLLIT-BOPFTXTBSA-N 377.425 4.255 0 40 GIAB CCSc1nc2n(n1)[C@H](c1cc(OC)ccc1OC)C1=C(O)CCCC1=N2 102676742 CWEXZBRXQOMYBM-QGZVFWFLSA-N 386.477 4.079 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 102788082 RMCAGPMISDBGBY-JFQNMGATSA-N 381.495 4.112 0 40 GIAB O=C(O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1NC1CCCCC1 217582513 XMAQYJHWOYGNJQ-UHFFFAOYSA-N 394.537 4.131 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3OC)N21 222646963 HSLHXOZSUAVIEN-SMHULIPUSA-N 399.516 4.087 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222747852 LUJALPHKDXEDEC-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CCc1ccc(OCC(=O)NCCSC2CCCC2)c(Br)c1 223360567 HWTLHDXYUUYFLV-UHFFFAOYSA-N 386.355 4.182 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1C 223492425 VNPCHWWKZFTHMK-NHCUHLMSSA-N 391.544 4.088 0 40 GIAB CCc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)cc2)cc1 223656298 YSXMVHPYVLHOHL-QNGOZBTKSA-N 390.439 4.260 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC3CCCC3)cc2)cc1C 224661268 HPUJHBJBBCRASP-UHFFFAOYSA-N 375.490 4.150 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)c(OC)c1 224794407 AGQXHOYTMRJDOV-RTBURBONSA-N 397.525 4.337 0 40 GIAB Fc1ccc(NC(=S)NC2CCN(Cc3cccs3)CC2)cc1Cl 225230742 JLUYCTCJWWJYML-UHFFFAOYSA-N 383.945 4.492 0 40 GIAB Cc1cc(NC(=S)NCCCN2CCCCCC2)ccc1Br 225399521 STVFRPRLWNVLQS-UHFFFAOYSA-N 384.387 4.310 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(OCc2ccccc2)ncn1 225534990 KRAUJJCJMFTPLZ-UHFFFAOYSA-N 389.333 4.207 0 40 GIAB CCCCOc1ccc(NC(=O)C(C)(C)Br)cc1C(=O)OCC 225786454 VWLCBZVQQYMAME-UHFFFAOYSA-N 386.286 4.154 0 40 GIAB CCN1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(N)cc2C)CC1 226329790 PEXPBRPJCUQFJO-UHFFFAOYSA-N 394.563 4.269 0 40 GIAB CC(=O)Nc1ccc([C@@H]2CC(c3ccco3)=NN2C(=O)c2cccs2)cc1 226817781 QTJOJTDGQAVWHQ-KRWDZBQOSA-N 379.441 4.291 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)s1 257269903 MRXJNAVCEFHUEA-KRWDZBQOSA-N 381.501 4.359 0 40 GIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(CCCC(=O)O)C[C@@H]3C[C@H]21 257300486 RUMVUWFHZFBUJQ-ITSWUFQBSA-N 393.911 4.144 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3-c3cccnc3)N21 260759286 FVAZVMPPMJHMDD-XPGWFJOJSA-N 375.501 4.247 0 40 GIAB CCCC1([C@H](O)C/C=C/[C@@H]2[C@@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1 504685877 HJVBXPOYFHMZAS-WIWBHGGMSA-N 392.536 4.031 0 40 GIAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)Cc1c(C)[nH]c2ccccc12 560000341 UTOBAIKJKYYFKU-UHFFFAOYSA-N 386.499 4.262 0 40 GIAB COc1cc(-c2noc([C@](C)(O)CCc3ccccc3)n2)ccc1OC(F)F 585081646 YLHXNWZJLQJUHB-HXUWFJFHSA-N 390.386 4.187 0 40 GIAB CC1(C)CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)Cc2ccccc2O1 585083848 AQEWRLHODRUGMM-UHFFFAOYSA-N 393.512 4.082 0 40 GIAB Cc1ccc2ncc(-c3cccc([C@H]4CCCN(C(=O)C(C)(C)C)C4)n3)n2c1 585262758 CMWHAQJWTVPDBS-KRWDZBQOSA-N 376.504 4.457 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CC[C@H](Oc4cccc(F)c4)C3)n[nH]2)cc1C 1642835628 YNGYVANZYHZSJY-IBGZPJMESA-N 379.435 4.126 0 40 GIAB c1ccc(CN(Cc2ccc(OCCN3CCOCC3)cc2)CC2CCC2)cc1 1659167010 DMRKNZWLTGLOHJ-UHFFFAOYSA-N 394.559 4.200 0 40 GIAB CN(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cc(C(F)(F)F)ccn1 1888882248 HBZLUEVXHJXQCT-UHFFFAOYSA-N 392.425 4.481 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4cc(F)ccc4nc3C)cc2)CC1 2037849980 AQEPPNNNHYSGIR-UHFFFAOYSA-N 392.478 4.077 0 40 GIAB O=C(Oc1cccc2cccnc12)c1cccc(I)c1 659592 SFBJUYWTLKCXMT-UHFFFAOYSA-N 375.165 4.059 0 40 GIAB COc1ccc(CCCC(=O)Nc2ccc(I)cc2)cc1 680886 KBXKYJJLQQCNOD-UHFFFAOYSA-N 395.240 4.261 0 40 GIAB Brc1c(CSc2nncn2-c2ccccc2)nc2sccn12 1260310 ILAFDSJOJJXAOR-UHFFFAOYSA-N 392.307 4.031 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1OC 1370459 FYVUOSONMJILCC-SFTDATJTSA-N 394.515 4.019 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc2c1CC[C@@H](C)C2 1940225 UWIRUBKZGVKWII-CYBMUJFWSA-N 387.501 4.376 0 40 GIAB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N21 2137021 SXQILTOPBMTPJS-KRWDZBQOSA-N 379.847 4.450 0 40 GIAB biogenic CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(F)cc3)N2C1=O 2463510 CFFVZYSEFIXFAL-DOTOQJQBSA-N 390.480 4.064 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1nc(Cl)ccc1Cl 2617206 MJKPAOVXIUOMDC-UHFFFAOYSA-N 381.259 4.309 0 40 GIAB CCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1ccccc1 2625610 IKFYWONMYMMIBU-INIZCTEOSA-N 384.549 4.452 0 40 GIAB Cc1cc(C(=O)CSc2nncn2-c2ccccc2)c(C)n1Cc1ccco1 2656310 BFUYWWISRKMICW-UHFFFAOYSA-N 392.484 4.302 0 40 GIAB CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(OC)ccc1OC 2721890 ZYGAXVWHDACYFT-UHFFFAOYSA-N 399.472 4.171 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)n1 3331735 HOXFDJXILXWAFX-UHFFFAOYSA-N 397.862 4.246 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cncc(Br)c3)n2)cc1 3347460 SAWDDOPAQUURPB-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc(F)cc1 3428128 ZMZUZDUWRWJSBX-OAQYLSRUSA-N 376.431 4.003 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O 3518466 WPAOTUCTLBDJMS-CYBMUJFWSA-N 383.517 4.298 0 40 GIAB C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@]12CC[C@]1(COC(=O)C1)O2 4083920 MFCIMOFKLLMGJA-TVVQJXLMSA-N 392.536 4.225 0 40 GIAB biogenic O=C(CSc1nccn1Cc1ccco1)Nc1ccc(OC(F)(F)F)cc1 4248868 VESHQKWSTYSKDK-UHFFFAOYSA-N 397.378 4.154 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)o1 4548533 JLHBIPRIEQIQGY-LSDHHAIUSA-N 399.491 4.494 0 40 GIAB COc1cccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)c1 4861203 VHWCVPVVLLQHLO-UHFFFAOYSA-N 395.440 4.163 0 40 GIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(N)=O 5013606 NBBKAHZABPSEOQ-NXXVSJRMSA-N 392.480 4.204 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCCc1ccccc1 5147350 AQNKMNAFVZZPLO-UHFFFAOYSA-N 379.460 4.103 0 40 GIAB CCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O 5266802 WCECZACNIOFGAX-BEFAXECRSA-N 395.528 4.148 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)cc1 5348974 YKKODPKLRYXZOG-UHFFFAOYSA-N 397.475 4.292 0 40 GIAB CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C(C)C)cc2)cc1 5718734 HICUFSSXGVWRJY-NRFANRHFSA-N 393.487 4.475 0 40 GIAB CCn1c(SCCOc2ccccc2F)nc2sc(C)c(C)c2c1=O 6787485 JTPGNIXWVUEPSX-UHFFFAOYSA-N 378.494 4.405 0 40 GIAB COc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 6939978 LARATEPRJNQCOU-UHFFFAOYSA-N 376.391 4.063 0 40 GIAB Cc1ccc(-n2c(N3CCCC3)nn(CN(C)Cc3ccccc3)c2=S)cc1 7314635 FTWFLCDQNWZKKV-UHFFFAOYSA-N 393.560 4.401 0 40 GIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNC3CCCCCC3)o2)c1 7540718 BCRFJRAJZJNUOV-UHFFFAOYSA-N 385.460 4.332 0 40 GIAB CCc1ccccc1NC(=O)CN(C)Cc1nc(-c2ccc(Cl)cc2)no1 7679550 FURJORLFMUBJPZ-UHFFFAOYSA-N 384.867 4.023 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1 7902920 KPOZXXUVXYQBRX-JTQLQIEISA-N 392.912 4.272 0 40 GIAB O=C(O)CCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 8434587 KZZMMJADSXVHGP-UHFFFAOYSA-N 394.349 4.151 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 9050651 BGVVEVVFUPYGBT-CYBMUJFWSA-N 378.806 4.109 0 40 GIAB CC(C)c1ccc(NC(=O)COCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 9355349 QWZRAFYEFYIAGG-UHFFFAOYSA-N 394.393 4.423 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1-n1cccc1 9738326 HHDKBUVQMLLMBV-UHFFFAOYSA-N 395.532 4.478 0 40 GIAB Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1NS(=O)(=O)c1ccccc1 10335275 IWWSAUJTOSGWOR-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB Cc1cc(C)cc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10363232 DQUASSJQLPQAKV-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccc(Cl)cc1 10904014 UIVYFSZKNUPYQV-KRWDZBQOSA-N 397.906 4.285 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2s1 12410882 FKXBXKNDSSTDBL-UHFFFAOYSA-N 385.441 4.348 0 40 GIAB Cc1c(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)oc2ccc(F)cc12 12604387 BYAYSBCITKQNCS-SFHVURJKSA-N 381.382 4.272 0 40 GIAB COc1ccc(OCCCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 12628668 YSBWXAMSCSKVLR-HXUWFJFHSA-N 379.460 4.094 0 40 GIAB CN(C)[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)Cc1ccccc1 12775881 TVUZYVZGASMNFQ-LJQANCHMSA-N 386.495 4.213 0 40 GIAB Cc1ccc2nc(NC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)sc2c1 12822501 MDLDOUJZLJSOGF-UHFFFAOYSA-N 390.468 4.229 0 40 GIAB CSc1nc2nc(C)c(CC(=O)Nc3c(C)cccc3C(C)C)c(C)n2n1 12915040 IDDWRLMQFWNIKC-UHFFFAOYSA-N 383.521 4.076 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H]1C 12928315 DOQFKGRGAUALFQ-RZQQEMMASA-N 392.499 4.157 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CCCc3occc32)cc1 12934412 FQSXLUFAUWEFTM-FQEVSTJZSA-N 399.450 4.095 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@H](C)c3ccccc3Br)cc12 12974116 CWTMGXPZNZYJGZ-SECBINFHSA-N 378.295 4.197 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4cnccn4)ncc32)sc1C 13226756 RMULWUKAUWWYLI-MRXNPFEDSA-N 393.516 4.055 0 40 GIAB O=C(CCCn1nc(-c2cccs2)ccc1=O)Nc1nc2ccccc2s1 13698577 DXHGJYBFHKELGF-UHFFFAOYSA-N 396.497 4.000 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)c1cccc(F)c1 13777096 WBMRCZDDGIOYSR-XKCSPQBFSA-N 383.463 4.343 0 40 GIAB COc1ccc(CCN[C@@H]2c3ccccc3C(=O)N2C2CCCCC2)cc1OC 13896207 SRAXQYDHTXBAJZ-QHCPKHFHSA-N 394.515 4.323 0 40 GIAB O=C(Nc1cc(F)ccc1F)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 14199654 YKXSZUKHJBCDFT-UHFFFAOYSA-N 399.846 4.343 0 40 GIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCCc3ccccc3)cc2C1=O 14464708 GZGKWWFTSBUYCG-UHFFFAOYSA-N 385.419 4.195 0 40 GIAB Cc1nn2c(nnc3c(=O)n(-c4ccccc4)ccc32)c1-c1ccc(Cl)cc1 19821514 SKLLTQTVDRFVNM-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2ccc(OC)cc2)c(Cl)c1 20106880 MCWZTJJIOYMMGW-UHFFFAOYSA-N 379.865 4.256 0 40 GIAB CCOc1ccc(CCC(=O)NCCSCc2ccco2)cc1OCC 20111971 AFYLIYRPNFHWLL-UHFFFAOYSA-N 377.506 4.059 0 40 GIAB O=C(NCCc1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 20246635 QSSOMPSFACNBFO-UHFFFAOYSA-N 387.483 4.023 0 40 GIAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](c2cccc(C)c2)C4)cc1 20796011 ZRGRSKCILJPQDY-KRWDZBQOSA-N 384.439 4.021 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccc1C(F)(F)F)cn2C 22237228 ZOXYASKDLWVLIX-UHFFFAOYSA-N 390.361 4.208 0 40 GIAB CCc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)sc1C 23890762 GCPSRLQQJZBCAJ-QGZVFWFLSA-N 389.517 4.256 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24113738 TXJCMCNICAXKNP-AWEZNQCLSA-N 395.425 4.047 0 40 GIAB CCOCCCNc1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)s1 25831903 ULLHXMPKLWNRMO-GFCCVEGCSA-N 390.534 4.221 0 40 GIAB COC(=O)c1ccc(OCc2coc(-c3ccccc3)n2)c(Br)c1 29349790 RBRXISAAMWHGFH-UHFFFAOYSA-N 388.217 4.470 0 40 GIAB COc1ccccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(C)cc2)c1C 31044275 LGXFYXQZJHKPAJ-INIZCTEOSA-N 378.476 4.058 0 40 GIAB COc1cc(C(=O)N(C)Cc2cc(C)on2)cc(Cl)c1OCCC(C)C 31115632 JZLYVKYNHVLWDL-UHFFFAOYSA-N 380.872 4.342 0 40 GIAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCCCCCC2)o1 32745385 CRJSRFISUKHETP-AWEZNQCLSA-N 393.484 4.234 0 40 GIAB c1ccc(CCN(CCc2ccccc2)Cc2nc(-c3ccccn3)no2)cc1 32891620 AALVCDDWCVMYQI-UHFFFAOYSA-N 384.483 4.419 0 40 GIAB O=C(Nc1ncc(Cc2cccc(F)c2)s1)[C@@H]1CC(c2cccc(F)c2)=NO1 33173163 XYJACNWWRKRKAE-SFHVURJKSA-N 399.422 4.144 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 39768200 CREWUYBGIRYFSM-UHFFFAOYSA-N 398.444 4.034 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)cc1Cl 39964131 UETWOSUWYKWRHF-SFHVURJKSA-N 394.862 4.077 0 40 GIAB COc1ccc(Br)cc1CN(C)C[C@H](O)c1ccc(Cl)cc1 40050383 CIGFKSCNCLHAHT-INIZCTEOSA-N 384.701 4.277 0 40 GIAB Cc1cccc(Cn2nccc2NC(=O)c2sc(-c3ccccn3)nc2C)c1 40072338 UBNFTVBFZVNTFI-UHFFFAOYSA-N 389.484 4.319 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)Nc3nc(C)c(-c4ccccn4)s3)ccc21 40144421 WPTWPUFKAKWOQE-UHFFFAOYSA-N 392.484 4.065 0 40 GIAB COc1ccc(NC(=O)Cn2ccc3c(Br)cccc32)c(OC)c1 40266744 CFARREXFLHXGEY-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB O=C(NCCCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 42646437 LJXNDTRYPBZZCX-UHFFFAOYSA-N 384.785 4.046 0 40 GIAB CN(Cc1ccccc1OC(F)(F)F)C(=O)C(=O)c1ccc2c(c1)CCCC2 48355936 FXVNGOKMVNXJHW-UHFFFAOYSA-N 391.389 4.305 0 40 GIAB S=c1n(CN(Cc2ccccc2)Cc2ccccc2)nnn1-c1ccccc1 54956604 GMCNLFFHEMOGRR-UHFFFAOYSA-N 387.512 4.458 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2Cl)c(-c2ccccc2)n1 57527369 NJDRNYBFDCRIJS-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB COc1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2C)cc(OC)c1C 58228201 BGCGNSPOXMOXKE-UHFFFAOYSA-N 397.500 4.458 0 40 GIAB NC(=O)c1ccc(Cl)cc1OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 58429910 XGEKLAJKNDXJPA-UHFFFAOYSA-N 397.740 4.087 0 40 GIAB O=C(c1ccn(-c2cccc(Cl)c2)n1)N(Cc1ccco1)CC(F)(F)F 59851096 IFMDMFOLZQGPON-UHFFFAOYSA-N 383.757 4.323 0 40 GIAB COc1cccc2c1ccn2CCC(=O)Nc1nc(-c2cccnc2)cs1 71285437 NYROOKHEPJSHLW-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB COc1cccc(-c2cncc([C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1 72359344 OTWWZOAUZGKONL-GOSISDBHSA-N 391.446 4.311 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)CNc2c(Cl)cccc2Cl)c(C)c1 79068297 YWAVFUUQCZDCNS-UHFFFAOYSA-N 394.302 4.085 0 40 GIAB CN(C)c1ccc([C@H](O)CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 90611816 ZFBCYEFBWZMLDQ-XMMPIXPASA-N 388.511 4.124 0 40 GIAB CSc1nccn1-c1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c1 95350834 VSWBCCIDNROGBO-LSDHHAIUSA-N 383.439 4.445 0 40 GIAB COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCN2CCCCC2)c1 95946363 ZPWAHQWOHCGKHM-QHCPKHFHSA-N 391.515 4.249 0 40 GIAB O=C(c1cc(OCc2ccccc2)ccc1O)N1CCO[C@@H](c2ccsc2)C1 95965541 CVLJSEYFCWJTMF-OAQYLSRUSA-N 395.480 4.246 0 40 GIAB CCCc1ncc(CNc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1 96003661 BPWOJCCUWHSMHX-UHFFFAOYSA-N 393.578 4.191 0 40 GIAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102718972 PCNQEOOTUOHJID-YPAWHYETSA-N 384.435 4.046 0 40 GIAB C[C@H]1CN([C@H](C)CNC(=O)Nc2ccccc2SC2CCCC2)C[C@@H](C)O1 106860769 BQLLHBUCJAXUPG-ZACQAIPSSA-N 391.581 4.341 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)c1 216034635 HVWQMFPLFAXDAG-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1cc(C)cc(C)c1 219550634 CAELSZYEMUUJFG-JXFKEZNVSA-N 383.488 4.498 0 40 GIAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C)ccc1Cl 222755396 MIFZMUJLYSFEBF-OALUTQOASA-N 382.920 4.436 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223094656 PQWCFVHNCSOJFL-NRFANRHFSA-N 398.572 4.172 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCC1(c2ccccc2)CCOCC1 223771639 YURIOZVJCQYMFZ-FQEVSTJZSA-N 387.907 4.362 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224216257 WZSJVZPWYUEUFJ-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C 225495663 MLMJOGOZOZTHPI-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccnc1O[C@H]1CCSC1 225726913 ZMAMJFSLXVOJLB-NSHDSACASA-N 386.370 4.376 0 40 GIAB NC(=O)c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 226329345 BVKPXMGXELIRJC-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(I)cc2F)cc1C 408620630 HZXYQTQEKROOIO-UHFFFAOYSA-N 399.203 4.065 0 40 GIAB O=S(=O)(Nc1ccccc1CC(F)(F)F)c1cnc2onc(C3CC3)c2c1 571294635 XTXQJCPVXWEIFX-UHFFFAOYSA-N 397.378 4.006 0 40 GIAB COc1cccc2cc(C(=O)N[C@H](C)Cc3csc4ccccc34)c(=O)oc12 575621433 OGZXGOHYUZQUPA-CYBMUJFWSA-N 393.464 4.377 0 40 GIAB CCOC(=O)CCN(C(=O)c1cn(Cc2ccccc2)c2ccccc12)C1CC1 604442147 RBTPCIOFKQNEBH-UHFFFAOYSA-N 390.483 4.247 0 40 GIAB CC(=O)N(C)C1CCN(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCCC2)CC1 637671124 VDASGDUCTYQPKA-OAQYLSRUSA-N 389.515 4.099 0 40 GIAB CCN1CCN(CCC(C)C)CCOc2ccccc2Oc2ncccc2C1=O 643571551 DBMWWHHAHPAFJP-UHFFFAOYSA-N 397.519 4.077 0 40 GIAB CCc1cc2c(NCCc3cc4ccc(C(=O)OC)cc4o3)ncnc2s1 1640521310 YBOAQKYBNMXLAX-UHFFFAOYSA-N 381.457 4.441 0 40 GIAB CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3 1293496 RMWZDIIEIVQRHV-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB C[C@@H]1Cc2ccccc2N1c1nc(C2CC2)nc2c1nnn2Cc1ccccc1 1331257 IOSRIYILYIAYOF-OAHLLOKOSA-N 382.471 4.230 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc(-c3cccs3)no2)C1 1364195 GBRSCSUKEJOUPE-NSHDSACASA-N 375.400 4.096 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)s2)cc1 2332836 WCHDOLADLBOXSR-QFIPXVFZSA-N 392.480 4.153 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1 2423378 CKLQWBPJRNEMAV-ZWKOTPCHSA-N 397.866 4.045 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(c1ccccn1)C3=O 2437029 FWVFIBLOGFQABX-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc1 3385163 GTEVTRAFUXAOJU-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2c1 4487702 HFHXMXJKOGYLDK-UHFFFAOYSA-N 386.879 4.346 0 40 GIAB OCCn1c(-c2ccccc2)cs/c1=N\c1ccc(Br)cc1 4614497 SDMFHJHDMKELPA-ZPHPHTNESA-N 375.291 4.204 0 40 GIAB CCOC(=O)C[C@@H](NC(=O)COc1ccc(CC)cc1)c1ccccc1Cl 4653381 ABZVLZGLUNUJRF-LJQANCHMSA-N 389.879 4.092 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)C(C)C)cc1 4815109 CEYBIJHEYIQOEC-UXHICEINSA-N 376.460 4.010 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)c1 4928418 KNONSRCWIWOONN-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3ccccc3Cc3ccccc3)nc2N1 5023496 OZRWDVDELKMXEB-SUMWQHHRSA-N 397.429 4.132 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnnn3-c3c(C)cccc3C)c[nH]c12 5391567 LUMWNKLZGPEONA-UHFFFAOYSA-N 391.500 4.298 0 40 GIAB O=C(Nc1ccccc1Cl)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 5439458 UUSMGBGSUMUDIC-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C)cc1 5579210 UTJAVPGIRSWTOC-ZDUSSCGKSA-N 386.546 4.149 0 40 GIAB C[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)Nc1cccc(C(F)(F)F)c1 6422308 UTEHBJKIIFGGSB-SECBINFHSA-N 386.757 4.125 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3cccc(F)c3)cc2)cc1 6610607 JHRFQOUWHZTTOJ-UHFFFAOYSA-N 378.403 4.268 0 40 GIAB CC(=O)Nc1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)c1 7604810 CLKLIBXEVGDBKN-UHFFFAOYSA-N 393.428 4.037 0 40 GIAB Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2)cs1 7726321 ZZKFMTXVTUNVRX-UHFFFAOYSA-N 384.404 4.337 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](c1ccco1)N1CCCC1 8346317 NTVJLFAKGVUHNY-SFHVURJKSA-N 399.491 4.038 0 40 GIAB CC(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccco3)C2)c1 8867314 YANMIQDFBGCTFK-QGZVFWFLSA-N 379.441 4.291 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(OC)c3)ccc21 8958925 IBJQAMMYYGLZPO-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C)c3)c3ccccn23)c1 9316501 VQIRLRXYRSLOSG-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(C)c1 9572142 JLIPENAJZVAIJJ-UHFFFAOYSA-N 392.484 4.122 0 40 GIAB O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccc(Br)cc1F 9897814 YNGPFUMNLUCWFN-UHFFFAOYSA-N 377.213 4.189 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)c1 10372068 GQBGNIUEOXLVNV-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB O=C(COc1ccc(F)cc1Cl)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10545823 LJVRXRBOQKOPDT-ZDUSSCGKSA-N 387.842 4.140 0 40 GIAB CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 11565893 JOVMSUDVUSVEPA-UHFFFAOYSA-N 391.489 4.406 0 40 GIAB CCc1onc(C)c1-c1nc(NCc2ccc(F)cc2)ncc1-c1cnccn1 12155941 QBSQIMJMKKDGSQ-UHFFFAOYSA-N 390.422 4.211 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cc(C(C)C)nn3C)[C@H]3CCCC[C@H]32)cc1 12162410 OLTCEPRGEMPZBB-KSCDAYEDSA-N 381.520 4.254 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1cccc(F)c1 12560306 FLXIYECSFOUNNK-GOSISDBHSA-N 392.261 4.314 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12862361 HKVMWZNXWVDXKP-MOEXGYKKSA-N 387.501 4.323 0 40 GIAB O=C(Nc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1)c1ccc(Cl)cc1 14095079 VSSGESNKBQTULV-IBGZPJMESA-N 377.831 4.446 0 40 GIAB C[C@H]1CC2(CCCC2)N2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3cc(F)cc1c32 14162444 CNURCIJOVMUACZ-NPMABZOXSA-N 391.446 4.001 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(-c3nccs3)cc2)no1 14706665 ZCTCZAGRVYGRJB-UHFFFAOYSA-N 392.440 4.333 0 40 GIAB c1ccc(Nc2nnc(SCCCc3nc(-c4ccncc4)no3)s2)cc1 14729480 TVVWDLAHUNAGMI-UHFFFAOYSA-N 396.501 4.452 0 40 GIAB COc1cccc([C@@H]2CC(=O)Nc3[nH]ncc32)c1OCc1ccccc1Cl 15083310 VRDDNXAIAQGVSD-AWEZNQCLSA-N 383.835 4.125 0 40 GIAB COc1ccc(CNC(=O)c2cccc(OCc3ccccc3)c2)cc1OC 15700706 RSHYDCNJWSQWGO-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB Cc1cccc2c(=O)[nH]c(/C(Cl)=C/c3cc(Cl)c4c(c3)OCO4)nc12 18076495 LFDHSNKZQRLLRW-MLPAPPSSSA-N 375.211 4.351 0 40 GIAB CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)n[nH]1 19451929 DIMXSBIBBJWXJM-BWAGFHJFSA-N 380.536 4.016 0 40 GIAB COc1cccc(CN(Cc2ccc(N3CCCC3=O)cc2)C[C@@H]2CCCO2)c1 19564646 MLVVJFADVZUJJW-QHCPKHFHSA-N 394.515 4.003 0 40 GIAB Cc1cc(C)cc(C2(C(=O)N(C)CCOc3ccc(F)cc3)CCOCC2)c1 19662086 LJNDWLNYKUPBOL-UHFFFAOYSA-N 385.479 4.028 0 40 GIAB CC(=O)N1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C(=O)c1ccccn1 19713518 DNNFNGYJIMASTM-FIXSFTCYSA-N 391.515 4.219 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccc(F)cc4)c(=O)n23)cc1 20768075 XRGHDZUXEKOQNV-UHFFFAOYSA-N 379.416 4.123 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(OC)cc2)on1)c1ccccc1 21807482 VIPLAUVPJGGVLK-NRFANRHFSA-N 393.487 4.163 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NC(=O)NCCc3ccccc3)ccc21 22508028 SEKJWXNXDFLQNT-UHFFFAOYSA-N 379.504 4.376 0 40 GIAB Cc1ccc(-c2nc(CSc3nnnn3Cc3ccccc3)co2)c(C)c1 23007415 KXKAZTGUTCMUIN-UHFFFAOYSA-N 377.473 4.286 0 40 GIAB O=c1[nH]c(CN2CCc3ccccc3C2)nc2scc(-c3cccs3)c12 24976827 VDNOUCBTWWVWDM-UHFFFAOYSA-N 379.510 4.271 0 40 GIAB COc1cccc(C(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)c1OC 27925008 XRCRBRXVIFQHNG-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB CCCCCOc1cc(S(=O)(=O)N2CCCCC2)ccc1Br 31904039 RUHXOANPENUZBE-UHFFFAOYSA-N 390.343 4.193 0 40 GIAB CC(C)Cn1c(SCCC(=O)NC2CCCCC2)nnc1-c1ccco1 32870953 CHCFBBUBDOMVAU-UHFFFAOYSA-N 376.526 4.125 0 40 GIAB CCOc1ccc(NC(=O)CSCc2cc(=O)c3c(C)ccc(C)c3[nH]2)cc1 33064115 OYWKYIRJNBSCGT-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)cc1 36396364 NKWDJADYWLMIKQ-UHFFFAOYSA-N 376.456 4.358 0 40 GIAB Cc1nc2nc(S[C@@H](C)C(=O)Nc3ccccc3C(C)C)nn2c(C)c1C 40119201 JUBSSZGKDSKLFS-HNNXBMFYSA-N 383.521 4.292 0 40 GIAB Cc1ccsc1C(=O)OCc1nc(-c2ccc(Br)cc2)no1 44836495 HBLQSDOEOZRAPW-UHFFFAOYSA-N 379.235 4.226 0 40 GIAB CN(Cc1nnc2n1CCCCC2)c1ncnc2scc(-c3ccccc3)c12 48276293 XPIKTSQFWVGUHT-UHFFFAOYSA-N 390.516 4.313 0 40 GIAB O=C(CCCc1cccs1)NCc1cccc(NC(=O)c2ccncc2)c1 55986465 VYDXXELATXWOML-UHFFFAOYSA-N 379.485 4.035 0 40 GIAB Cc1ccc([C@H](C)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)o1 57465305 JZOQHYNJTGIGTI-PXNSSMCTSA-N 376.456 4.327 0 40 GIAB O=C(Nc1ccn(Cc2ccncc2)n1)c1ccc(-c2ccccc2Cl)o1 58166806 KPMOPSUZZNPSIO-UHFFFAOYSA-N 378.819 4.492 0 40 GIAB CCC(=O)Nc1cccc(NCC(=O)Nc2ccccc2C(F)(F)F)c1C 58180723 WMJMIGGQVFDYIX-UHFFFAOYSA-N 379.382 4.413 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N(Cc1ccncc1)C[C@@H]1CCCO1 58192695 KGJJLDZWLLYJPQ-HNNXBMFYSA-N 379.382 4.314 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)Cc3cn4ccsc4n3)cn2)cc1C 58405774 UFYYSFLSPWAENP-UHFFFAOYSA-N 378.457 4.381 0 40 GIAB CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(OCCOC)nc1 59300946 WDVFQSMERNKBNU-UHFFFAOYSA-N 398.484 4.486 0 40 GIAB CCCOc1ccc(NC(=O)C[C@H]2c3ccccc3CCN2C(C)=O)c(C)c1 59826106 HUOJLXSKJPNPPH-QFIPXVFZSA-N 380.488 4.258 0 40 GIAB CCCn1ccc2cc(NC(=O)c3ccc4c(c3)C(=O)N(C3CC3)C4=O)ccc21 60271143 MZFVAVYSUDCEIT-UHFFFAOYSA-N 387.439 4.062 0 40 GIAB Cc1cccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCO3)n1 67296723 DOPADMUSBGDSKV-BZZOAKBMSA-N 399.406 4.350 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CCN2c3ccccc3CC[C@H]2C)cc1 72300999 GUVNOFGFABCXBE-GOSISDBHSA-N 393.531 4.339 0 40 GIAB CSCc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)ccc1F 72312597 UEUPYSHFMQWFLX-CYBMUJFWSA-N 389.448 4.075 0 40 GIAB O[C@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccccc2Cl)CC1 72340653 TWZKNDWDSKDLQC-HSZRJFAPSA-N 393.918 4.139 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2ccc(F)cc2)n1 72354628 FYRFGCRYEOUETE-SFHVURJKSA-N 396.853 4.496 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359579 SPSUCFQTJZBTSN-SFHVURJKSA-N 392.890 4.141 0 40 GIAB O=C(NCCc1ccccc1)N[C@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1 77200398 IDTUFSLILBNHCT-VQTJNVASSA-N 399.466 4.227 0 40 GIAB Cc1ccc(-n2c(SCCO[C@@H]3CCCCO3)nc3ccccc3c2=O)cc1 97197322 CYCQOAMNTLVNOL-HXUWFJFHSA-N 396.512 4.329 0 40 GIAB CCN1c2cc(C(=O)Nc3cccc(Cl)c3)ccc2C(=O)N2CCCC[C@H]21 97944103 KWGYVKNXPDNLDY-IBGZPJMESA-N 383.879 4.384 0 40 GIAB CC(C)CCn1c(=O)c(C(=O)Nc2ccc(Cl)cn2)c(O)c2ccccc21 100680636 FIPFNVLYZFDXBU-UHFFFAOYSA-N 385.851 4.054 0 40 GIAB CCCc1cc(-c2cc(O)n3nc(C)c(-c4ccc(OC)c(OC)c4)c3n2)no1 100775901 OREKNDREBFUQSG-UHFFFAOYSA-N 394.431 4.035 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 101716123 UJTRLZADDMBHFV-WAOWUJCRSA-N 398.547 4.023 0 40 GIAB Cc1ccc(F)c(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c1 102833575 LQGSWQWKBQILKK-RCRDTURJSA-N 388.874 4.313 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219322362 XQKDAANGNGSGHP-INIZCTEOSA-N 385.851 4.172 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223116394 LSZBRPKWDMTWML-OALUTQOASA-N 398.522 4.399 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 223199435 JQSOSAYKQJKEDC-KBPBESRZSA-N 377.868 4.310 0 40 GIAB COc1cc(CNC(=O)COc2ccc3c(c2)CCCC3)ccc1OC(C)C 225580625 RIFAKDWWBWFEEJ-UHFFFAOYSA-N 383.488 4.056 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)Nc1cccc(C(F)(F)F)c1 225799854 YJTJMSFEUPEMID-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1ccc2cc(OC)ccc2c1 225814083 CGGKDCXPUFZDJI-QFIPXVFZSA-N 397.496 4.213 0 40 GIAB O=C(NCCc1ccc(-c2ccoc2)s1)C1(c2ccccc2)CCOCC1 390830533 LPWJSBSVEIDAIR-UHFFFAOYSA-N 381.497 4.415 0 40 GIAB O=C(C1CCc2ccccc2CC1)N1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21 529364487 JYEHSDQIQBSGMT-WXFUMESZSA-N 375.512 4.213 0 40 GIAB O=S(=O)(c1ccccc1OC(F)F)N1CCC[C@@H](c2ccccc2)CC1 589626947 NOVAJMHRGQPVFI-MRXNPFEDSA-N 381.444 4.246 0 40 GIAB C=CC(=O)Nc1cccc(C(=O)NCc2ccnc(Oc3ccc(F)cc3)c2)c1 1624638987 GUQAYIGGIFWQHV-UHFFFAOYSA-N 391.402 4.068 0 40 GIAB CCC[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938074 VUAHWMWRKKFPHQ-SCSAIBSYSA-N 385.030 4.150 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)/C=C/c2c(Cl)cccc2Cl)n1 957067 JOXYTUOAZQZMPF-VOTSOKGWSA-N 385.272 4.207 0 40 GIAB CCn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccco1 1368471 VZISMVDBBGHURD-UHFFFAOYSA-N 398.532 4.477 0 40 GIAB Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3ccc(Cl)cc3)nn12 1507278 IWHLWZFGPCYYEB-UHFFFAOYSA-N 376.847 4.288 0 40 GIAB CCOCCOC(=O)c1cccc(NC(=O)COc2ccccc2C(C)(C)C)c1 1774114 RYUGGCNPBGVGJL-UHFFFAOYSA-N 399.487 4.195 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(SC)ccc1Cl)CC2 2206846 YRAFCXDHVDXWIW-UHFFFAOYSA-N 377.893 4.278 0 40 GIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccs1 2427138 JUFWPDXGENEJHJ-LJQANCHMSA-N 396.512 4.132 0 40 GIAB O=C(OC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 2617450 FHNDIMJXJXATFG-UHFFFAOYSA-N 385.913 4.004 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccco1 3364563 SGYNFOKHHAQPGA-UHFFFAOYSA-N 396.444 4.121 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)c1c[nH]c2ccccc12 3438472 WORWWHGLKPLHDB-UHFFFAOYSA-N 384.435 4.360 0 40 GIAB Cc1ccc(NC(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1Cl 4315256 ATRVKTXOJGSSSC-UHFFFAOYSA-N 382.895 4.343 0 40 GIAB CCN(CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2ccccc2s1 4585307 MMZVRHVBRHEWDB-UHFFFAOYSA-N 395.528 4.488 0 40 GIAB CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCC(=O)NC(C)(C)C 4657434 MOEKMPUCMOSHRD-UHFFFAOYSA-N 396.959 4.455 0 40 GIAB Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2Cc1ccc(F)cc1 4882495 JTNOPLMJUCHLBX-UHFFFAOYSA-N 398.434 4.157 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1 4931726 XEPILFCIJQJTHR-UHFFFAOYSA-N 375.730 4.364 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)c1ccc(Br)cc1 5099279 ORKCRMXAABVWDW-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 5448537 KIRYVCADYQIDNE-UHFFFAOYSA-N 386.908 4.429 0 40 GIAB COc1cc(C)c(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1C(C)C 5959541 DAIFSLJEJWKCSC-GIJQJNRQSA-N 392.455 4.079 0 40 GIAB CCOC(=O)c1c(NC(=O)c2nc(SCC)ncc2Cl)sc(C)c1C 6810487 QRFWTBPEYXKYNP-UHFFFAOYSA-N 399.925 4.349 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 7129481 LTQVQVMCXILTMT-NEPJUHHUSA-N 379.551 4.176 0 40 GIAB CCCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n[nH]c1=O 7191752 ZVKWQYSPIKIZLE-IBGZPJMESA-N 392.484 4.179 0 40 GIAB Cn1nnnc1SCCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 7540509 IOKFEJKTFQHNLN-UHFFFAOYSA-N 398.319 4.049 0 40 GIAB CCC(=O)N(c1nnc(SCc2ncc(-c3ccccc3)o2)s1)C1CC1 7673030 CLQIGYOHWPVSFP-UHFFFAOYSA-N 386.502 4.391 0 40 GIAB CCCCn1nc(C(=O)N2CCCSc3ccccc32)c2ccccc2c1=O 7719166 FXYOEQYUCSPKPJ-UHFFFAOYSA-N 393.512 4.339 0 40 GIAB Cc1cccc(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1C 7721452 MDTRRXQAFSPDBN-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB CN(C)C[C@@H](NC(=O)/C=C/c1cc(Br)ccc1F)c1ccccc1 7817750 OPBBELZPZJYMCZ-VEGGFIAOSA-N 391.284 4.021 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 8180698 DVSOZNXZNVXQNS-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 8990824 AQDYARGRDYTBCG-HNNXBMFYSA-N 395.890 4.241 0 40 GIAB CCOc1ccc(CNC(=O)C2CCN(Cc3ccccc3)CC2)cc1OCC 9062520 OOSOEPIVKUEVNI-UHFFFAOYSA-N 396.531 4.012 0 40 GIAB C[C@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCO2 9448170 OVMSBXFFKOABFD-KRWDZBQOSA-N 389.451 4.381 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)CCc3c[nH]c4ccccc34)c2C(N)=O)C1 10027658 KFEKPIMJCNYYOM-LBPRGKRZSA-N 381.501 4.024 0 40 GIAB CC[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccccc1 11259381 ZRXXIOSDXUUBJZ-AWEZNQCLSA-N 399.541 4.373 0 40 GIAB C[C@@H]1CCc2nc(NC(=O)COc3ccc(Br)cc3)sc2C1 11917348 ZWMGTBFOACCRDR-SNVBAGLBSA-N 381.295 4.048 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CCSc3ccccc3F)cc2)CC1 11951394 WFNPORBSDLFZMT-UHFFFAOYSA-N 387.524 4.089 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2csc(COc3ccc(C)cc3)n2)c1 12775738 GTMKGQSIXHGPDE-UHFFFAOYSA-N 396.468 4.378 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3ccccc3C)n2)c(OC)c1 12795537 VNQHVDNYWHSYRG-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB Cn1cccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 12881951 FBWITHZARDDUSJ-HNNXBMFYSA-N 392.830 4.223 0 40 GIAB Nc1nc(CN2CCC[C@H]2c2cccs2)nc(Nc2ccc(Cl)cc2)n1 12981491 LNQCRAFKSLUFMY-AWEZNQCLSA-N 386.912 4.249 0 40 GIAB O=C(Nc1ccc(N2CCCC2)nc1)c1csc(COc2ccc(F)cc2)n1 12986254 KPHGIABSZSJWSB-UHFFFAOYSA-N 398.463 4.109 0 40 GIAB CC[C@@H](C)OC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCCC2 13641074 WOHLDEFFRJWFOV-SNVBAGLBSA-N 376.478 4.439 0 40 GIAB Cc1ccc(-n2c(/C=C3\C(=O)N(C)c4ccccc43)nc3ccccc3c2=O)cc1 13942980 ZZEJMHOMSTVLMZ-HKWRFOASSA-N 393.446 4.211 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(CCSc2ccc(Cl)cc2)CC1 15043741 RSXILWDPRUEXMJ-UHFFFAOYSA-N 390.936 4.488 0 40 GIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N[C@@H](C)C4CC4)cc3)ccc12 17804409 DFGIWVWVEOKRCB-HNNXBMFYSA-N 377.440 4.209 0 40 GIAB Cc1nn(C[C@H](C)C(=O)N2CC[C@@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 19578051 ORYCSJPBORVCBS-IFXJQAMLSA-N 396.922 4.354 0 40 GIAB CN(C)CCCOc1ccccc1CN1CCC[C@H](c2cc3cccnc3[nH]2)C1 19582416 OPYMRNGXIKQJDP-FQEVSTJZSA-N 392.547 4.273 0 40 GIAB Cc1nc([C@@H]2CCCCN2C(C)C)nc2c1CCC(=O)N2Cc1ccccc1 19703714 DCAOKELIFCMJJO-FQEVSTJZSA-N 378.520 4.200 0 40 GIAB CC[C@@H](CN1CCCCC1)n1cncc1-c1cc2c(cc1OC)OCCCO2 19719948 SYLXOCYDSIQSDN-KRWDZBQOSA-N 385.508 4.157 0 40 GIAB CC(C)(Br)C(=O)Nc1nc2c(F)cc(Br)cc2s1 20133193 WXLUPVYZVXLKBJ-UHFFFAOYSA-N 396.079 4.310 0 40 GIAB CC(=O)c1c(C)cc(C)c(CSCCN2C(=O)c3ccccc3C2=O)c1C 24065271 VCVBWTXDZVKXSQ-UHFFFAOYSA-N 381.497 4.344 0 40 GIAB COc1ccc([C@@H](C)NC[C@H](O)COc2ccc(Cl)cc2Cl)cc1F 24102442 UIQJNNWYSSZNKL-RISCZKNCSA-N 388.266 4.232 0 40 GIAB CC(C)C(=O)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1 24354349 GUEDQSBKKYRWBX-UHFFFAOYSA-N 376.909 4.009 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 24843280 QOSYHKIPHRTPCK-OZIITBPZSA-N 380.532 4.071 0 40 GIAB COc1ccc(NC(=O)c2csc(COc3ccc(F)cc3)n2)cc1OC 24865438 YIWPZVISHOIBHF-UHFFFAOYSA-N 388.420 4.131 0 40 GIAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H]1CCSc2ccc(F)cc21 24958254 BNMZCVPFEJBSGX-MJGOQNOKSA-N 392.540 4.200 0 40 GIAB CC(C)[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1 32719067 DXNFQZWZCXGSTJ-QGZVFWFLSA-N 385.851 4.115 0 40 GIAB Cc1nc2ccccc2nc1COC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 32745460 ZSYQKFAQDVWYCT-UHFFFAOYSA-N 395.846 4.075 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(OCc3ccccn3)c2)c1 32922916 LDDOKUYNMILDLU-FMIVXFBMSA-N 390.439 4.330 0 40 GIAB COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@@H]2C)c1 36184035 AKIXXEFPUBBNNB-KRWDZBQOSA-N 391.515 4.187 0 40 GIAB Cn1ccnc1-c1sc(NC(=O)COc2ccccc2)nc1-c1ccccc1 40039655 WMSAOVHDDFPCIB-UHFFFAOYSA-N 390.468 4.228 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)O[C@@H](c1ccccc1)c1ccccn1 42622534 NVPIFSLKGLSNHA-FQEVSTJZSA-N 391.452 4.459 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1)[C@@H]1CCCO1 46004626 XNAUHNATSAOUIH-ROUUACIJSA-N 385.489 4.235 0 40 GIAB S=C(NCc1ccccc1)NNc1nc(-c2ccccc2)c2ccccc2n1 46085271 QTIUSSGREMQXRX-UHFFFAOYSA-N 385.496 4.288 0 40 GIAB CCC[C@H](c1nnnn1C1CCCC1)N1CCN(c2cccc(C)c2C)CC1 57669566 BNXVVCICDZOYHA-OAQYLSRUSA-N 382.556 4.068 0 40 GIAB CCc1cccc(NC(=O)CN(CCc2ccccn2)Cc2ccc(F)cc2)c1 58246777 FGRZWCIBYHHRMK-UHFFFAOYSA-N 391.490 4.467 0 40 GIAB Cc1nc([C@H](Nc2ncnc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1 58332398 LRDJPOOJTSNQNI-QGZVFWFLSA-N 376.489 4.198 0 40 GIAB CCCC(=O)N1CCC(C(=O)N2CCC[C@@H]2Cc2cccc3ccccc23)CC1 69977626 MJZCSRRTOIVYSL-JOCHJYFZSA-N 392.543 4.412 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCN(C(=O)N(CC)CC)CC1 72277199 CNAPSPXJAWUMEE-FCHUYYIVSA-N 399.579 4.345 0 40 GIAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(Cc3cnn(C)c3C)C2)n1 72374947 JIVPRNKSQXRSCK-LJQANCHMSA-N 390.535 4.259 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)NC1CCCCC1 78477882 GKKUGXUJUKTFKJ-UHFFFAOYSA-N 393.553 4.094 0 40 GIAB O=C(NC1CCCCCCC1)c1occc1CS(=O)(=O)c1ccccc1 84558660 AUWPBBHURUTELM-UHFFFAOYSA-N 375.490 4.096 0 40 GIAB O=C(C[C@H]1OCCc2ccsc21)Nc1ccc(-n2cnc3ccccc32)nc1 95349289 BOVKVKNZRCJNHC-GOSISDBHSA-N 390.468 4.125 0 40 GIAB CC(C)Oc1ncc(C(=O)Nc2ncccc2OCc2ccncc2)cc1Cl 95947014 DDKZTUMXFLMGLL-UHFFFAOYSA-N 398.850 4.144 0 40 GIAB CSC1=NC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)N=C1c1ccccc1 96399206 WQPNIXRIWFCDFE-UHFFFAOYSA-N 396.491 4.414 0 40 GIAB O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 100137837 JAQHMABQYHSGLK-GFCCVEGCSA-N 383.753 4.361 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(Cl)c1 100426636 RREISCSDCSLLDX-IRXDYDNUSA-N 377.916 4.420 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 113966045 QUWGUIXGALSOEE-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccc2c(c1)OCCO2 222657333 VIXXBBPTBQGFIA-MURKYSCBSA-N 375.424 4.469 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 222821554 WIHKRIGHAHNVRM-UHFFFAOYSA-N 381.881 4.037 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223142850 FUQJYBJRNYORCS-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1 224531887 RVIMTCBWMXVXNE-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(OC(F)(F)F)cc1 224874992 BALCNCVDEUUOAD-UHFFFAOYSA-N 383.750 4.320 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CSCc3c(F)cccc3Cl)ccc21 225023226 OENMHTBSRHHJEH-UHFFFAOYSA-N 396.896 4.264 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1 225544681 CIKVTBCSQPUEHR-UHFFFAOYSA-N 376.909 4.436 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225618761 NDYPPFRVIJOHAF-AVRDEDQJSA-N 376.541 4.474 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225658181 QXYHQSMPYYKJGT-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C)n1 225877198 UFMUYHYUZLMKRV-UHFFFAOYSA-N 395.286 4.392 0 40 GIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2c(F)cccc2F)cc1 248111047 QVMIWKCVPIKEML-UHFFFAOYSA-N 380.394 4.456 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 248191556 LMWTYJYVPCZGRO-VRUQUDLLSA-N 398.473 4.189 0 40 GIAB CN1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccc(Cc2ccccc2)nc1 257230564 GCWMQIFYFFXZEE-ONTNHIFESA-N 389.543 4.150 0 40 GIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2Cc2cccc(C)n2)c1 257260176 LBQQJKNVIFYVFL-FIXSFTCYSA-N 393.531 4.163 0 40 GIAB O=C(c1ccnnc1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257266460 MDDNYXKIMWDOLF-GOSISDBHSA-N 382.851 4.076 0 40 GIAB O=C(O)CN(Cc1ccccc1)C(=O)c1ccc(OCc2ccccc2F)cc1 257286776 PMZZUOJMIFLTGE-UHFFFAOYSA-N 393.414 4.132 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc2c(c1)CCC2 260930909 LBFDOQJIMSJJSD-JTSKRJEESA-N 380.507 4.404 0 40 GIAB CCCSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408751009 VIWAIRCCKGFGJM-GREKMHCPSA-N 388.514 4.260 0 40 GIAB O=C1Nc2ccccc2/C1=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 409157982 QUUVRRRRPJCBBU-PFONDFGASA-N 388.807 4.038 0 40 GIAB Cc1ccc2nc(C[C@H]3CN(Cc4cccc(F)c4)CC[C@H]3CC(=O)O)[nH]c2c1 514289012 MBJFXMFFESAWGJ-ROUUACIJSA-N 395.478 4.166 0 40 GIAB biogenic,in-vitro CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H]3CC34CCCC4)n2)s1 530857640 PJNOJNLISBAJSU-CYBMUJFWSA-N 375.519 4.027 0 40 GIAB O=C(O)c1cnc(N2CCc3ccccc3C2)nc1Cc1ccc(F)cc1Cl 585265380 LFMBWZOVSJPQIT-UHFFFAOYSA-N 397.837 4.121 0 40 GIAB CC[C@@H](NC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1)c1c(C)nn(C)c1C 623678656 UOLAKQQKCXELHS-VQIMIIECSA-N 390.478 4.355 0 40 GIAB Cc1oncc1C(=O)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1889022317 JNMZKTHBOOKYFI-UHFFFAOYSA-N 399.454 4.008 0 40 GIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 654123 PDYKEBPWFOBXCZ-AWEZNQCLSA-N 392.908 4.155 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2c1CC[C@@H](C)C2 719338 CSZJIQSHZDOBNJ-OAHLLOKOSA-N 392.565 4.110 0 40 GIAB CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 820773 WYJSFIOKRQQPQZ-UHFFFAOYSA-N 382.514 4.086 0 40 GIAB COc1cc2cc(C)c(SCC(=O)Nc3ccccc3F)nc2cc1OC 928269 VXJFMEUFOOYDOE-UHFFFAOYSA-N 386.448 4.430 0 40 GIAB CC(C)c1ccc(CN2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 1087528 AQUOEHPZKBFJSH-KRWDZBQOSA-N 393.512 4.407 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)sc2cc(Br)ccc21 1107886 UDLZFZXLGCEACG-UHFFFAOYSA-N 391.290 4.081 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C[C@@H]2CCCO2)cc1 1364295 KVAIAMNZCWLCRB-INIZCTEOSA-N 383.473 4.001 0 40 GIAB CCCCc1ccc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1909272 GFBMQJUPXMKUMA-HXUWFJFHSA-N 378.472 4.289 0 40 GIAB COc1ccc(-c2nnc(SCc3cccc4ccccc34)n2N)cc1OC 2383214 GCDGCNQBHVEZJG-UHFFFAOYSA-N 392.484 4.122 0 40 GIAB CCCSc1nc(NCCOC)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2385094 KBSWDQHUQHVEQI-SFHVURJKSA-N 381.567 4.493 0 40 GIAB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cccc(F)c1 2589441 JZHFDHNKGIQKCX-NTEUORMPSA-N 377.238 4.480 0 40 GIAB O=S(=O)(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Cl)cc1 2804470 RFYRXEGMZMUIPI-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc(F)c(Cl)c1 3440722 LLQQBXVMVSJVMB-UHFFFAOYSA-N 388.782 4.342 0 40 GIAB CCCCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)[C@](O)(C(F)(F)F)C1 4163605 NADGBUVLIDTBSP-MRXNPFEDSA-N 392.805 4.057 0 40 GIAB Cc1cc(Cl)cc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 4292221 ZLXDJGQPCUIMPW-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1 4816933 RLYNTFKJWKOQFL-UXHICEINSA-N 390.487 4.463 0 40 GIAB Cc1ccc(CN2C(=O)COc3cc(NC(=O)c4cccs4)ccc32)cc1 5000953 IJLNZLCCEMFQGT-UHFFFAOYSA-N 378.453 4.234 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)no1 5246803 OXLIBRBEDDDLDT-GOSISDBHSA-N 394.333 4.117 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CCSc3ccc(C)cc3)o2)cc1OC 5372612 CBOQWJUUCZGVLV-UHFFFAOYSA-N 399.472 4.183 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 5708187 ONUNSFUJQDFBJJ-CQSZACIVSA-N 395.484 4.077 0 40 GIAB O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(F)cc1Cl 6543634 ZFJJYHRVGSRQIL-UHFFFAOYSA-N 391.704 4.173 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCCCC1 6615719 KYYKVJPCAMCZRN-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c(C)cc1Br 7881842 LETWZATYVYNXMS-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc2c(c1)OCO2 8000789 NBDHLXADVRSZML-HXUWFJFHSA-N 398.509 4.125 0 40 GIAB COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 8132521 GHCBGJDDWLVINA-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB Cc1ccc(-c2csc3ncnc(SCC(=O)NC[C@H]4CCCO4)c23)cc1 8346298 RETDHAFJBQYSGC-OAHLLOKOSA-N 399.541 4.054 0 40 GIAB Cc1nc(OCc2cc3c(cc2Br)OCCO3)c2ccccc2n1 8394376 OIOJMJUEXYSJLW-UHFFFAOYSA-N 387.233 4.051 0 40 GIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc(Cl)c(N)c(Cl)c2)C(C)C)cc1 8394521 VAOFIBVRGSFUTP-KRWDZBQOSA-N 394.302 4.277 0 40 GIAB Cc1nc(SCc2cc(Cl)c3c(c2)OCCCO3)c(C(N)=O)c(C)c1C 8704931 VNDZLBOYCLPOIN-UHFFFAOYSA-N 392.908 4.213 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1c(F)cccc1F 9036923 VHJKNYNEIKJGPZ-UHFFFAOYSA-N 398.434 4.477 0 40 GIAB COCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nnc1-c1ccccc1 9219081 GJJVQFPCJAMOIX-CQSZACIVSA-N 385.464 4.094 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccccc3OC)n2)cc1 9451484 STMYUKCNJZDAEH-ZDUSSCGKSA-N 382.489 4.162 0 40 GIAB COCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(C)c1)CCC3 9964533 ZUSRSGRJAHVQMI-UHFFFAOYSA-N 386.542 4.291 0 40 GIAB Cc1cc(NC(=O)COc2c(C)cc(Cl)cc2C)ccc1N1CCCC1=O 11678706 BGFWLGUNOXPURQ-UHFFFAOYSA-N 386.879 4.410 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)c(OC)c1 12297115 MJVVIHZMCLLALF-KRWDZBQOSA-N 380.396 4.134 0 40 GIAB biogenic Cc1cccc(C2(O)CCN(C(=O)c3ccnc4ccc(Cl)cc34)CC2)c1 12325307 NNNZZWVCBLJYHB-UHFFFAOYSA-N 380.875 4.320 0 40 GIAB FC(F)(F)c1cccc(N2CN(Cc3ccccc3Cl)CNC2=S)c1 12375493 KBBATWOBLDGCCS-UHFFFAOYSA-N 385.842 4.471 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1C 12525434 TUKWAAWEKFOFEO-INIZCTEOSA-N 379.913 4.063 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1 12559759 BWBOYIGXRBQTRF-SFHVURJKSA-N 392.261 4.314 0 40 GIAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12697950 IGNNDXVFSRUCQJ-HUUCEWRRSA-N 390.512 4.473 0 40 GIAB C[C@H](NC(=O)CCNC(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl 12760051 FQWGSVBACNGHLG-LBPRGKRZSA-N 380.275 4.382 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2nc(CN3CCCCC3)cs2)cc1 12786898 XGFFJVBHXYXDKD-UHFFFAOYSA-N 387.549 4.444 0 40 GIAB COc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1OC(C)C 12793472 DNYCHGBYOBBXGX-GOSISDBHSA-N 397.471 4.231 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1 12876242 PHCSCKVTFJEQRK-LJQANCHMSA-N 399.487 4.017 0 40 GIAB COc1ccc(CNC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1 13625471 CLIKVGRYCNBRCV-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB NC(=O)C1CCN(c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)CC1 17170678 AXZZADLTGWKICN-UHFFFAOYSA-N 395.890 4.169 0 40 GIAB Cc1cc(CN[C@@H](C)c2ccc3c(c2)OCCO3)c(C)n1-c1ccnn1C(C)C 17311858 WNJXPSWKZGFXSZ-KRWDZBQOSA-N 394.519 4.494 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CC3CCCC3)CC1)N2 19128588 FKAIOQDNPISHRW-DLBZAZTESA-N 398.473 4.298 0 40 GIAB COc1ccc(Cc2cnc(NC(=O)C[C@@H](C)n3nc(C)cc3C)s2)cc1 19573160 BBHSPJKTIFJJKC-OAHLLOKOSA-N 384.505 4.146 0 40 GIAB C[C@H](CC(=O)NCCc1ccc(C(F)(F)F)cc1)n1cnc2ccccc21 19659841 GMBTVSAKINSQSD-CQSZACIVSA-N 375.394 4.365 0 40 GIAB CC(C)c1csc(NC(=O)c2cc(-c3cnn(C)c3)nc3ccccc23)n1 19716398 QCQPCXWSMULWLT-UHFFFAOYSA-N 377.473 4.468 0 40 GIAB COc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 19923725 DQGUXTXXVOFVTJ-UHFFFAOYSA-N 380.275 4.356 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 20462338 YYFWJJFSLCACTO-UHFFFAOYSA-N 380.488 4.348 0 40 GIAB CCCOc1cccc([C@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)c1 20672391 BPGVFJKKWFIKIE-FQEVSTJZSA-N 377.444 4.287 0 40 GIAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)o1 21545367 WNLMYJPHXWVBJR-UHFFFAOYSA-N 383.473 4.483 0 40 GIAB COc1ccc(CCC(=O)N(C)Cc2ccccc2N2CCCCC2)cc1OC 24191145 BTZKXGGFVCVRQG-UHFFFAOYSA-N 396.531 4.285 0 40 GIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccsc1 24383978 HFBOWUUYXYWBJA-QGZVFWFLSA-N 378.925 4.205 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2ccc(OCC(C)C)cc2)cc1C 27664359 IDDIDZIEXYKIBF-UHFFFAOYSA-N 381.432 4.341 0 40 GIAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)N1CCC[C@@H]1c1cccs1 28079017 SIKPLSQBLGQMAW-GXTWGEPZSA-N 375.515 4.207 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1sc(-c2ccsc2)nc1C 32777446 JSOGWPDVWFJOIW-UHFFFAOYSA-N 377.443 4.307 0 40 GIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1F 32911946 GSOGJYKXMQBAJD-UHFFFAOYSA-N 375.753 4.125 0 40 GIAB CC(C)N1C[C@@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1=O 35322751 VBCSBARDCKTRID-HNNXBMFYSA-N 379.485 4.159 0 40 GIAB CC[C@H](NC(=O)Cc1csc(NC(=O)C(C)C)n1)c1ccc(Cl)cc1 44403924 PDJDFABIKVJCDO-HNNXBMFYSA-N 379.913 4.201 0 40 GIAB CSc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 49030296 FCNWMNZFQHOBLF-INIZCTEOSA-N 396.512 4.438 0 40 GIAB Cc1cc(C)c2c(CN3CCN(c4ccccc4F)CC3)cc(=O)oc2c1C 54105981 INDRJWLLCQCWIF-UHFFFAOYSA-N 380.463 4.180 0 40 GIAB biogenic Cc1noc(C)c1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1cccc(F)c1 61719027 CTLMDBCQSCTWBI-LBPRGKRZSA-N 386.404 4.331 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N(C)C2CCCCC2)C[C@H]2CCCC[C@@H]21 72277390 UKMCIJMVJIPWKT-QMMLZNLJSA-N 398.547 4.260 0 40 GIAB COC(=O)c1cc(NC(=O)CSc2ccc(C)cc2)cn1Cc1ccccc1 72304426 WAOLAEVOBBHHSD-UHFFFAOYSA-N 394.496 4.362 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1)Nc1nccs1 72348881 MNBWHEBCKMHELQ-OAHLLOKOSA-N 396.491 4.162 0 40 GIAB CCOc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)c(OCC)cc1C 72414301 XSPPMUYXWQSPPU-UHFFFAOYSA-N 386.473 4.141 0 40 GIAB COc1ccc(C[C@](C)(O)CNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 77184909 BDPJZVUPMQVFCH-SFHVURJKSA-N 383.275 4.117 0 40 GIAB COc1cc(CN2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc(OC)c1 77190938 FGPVWTKHDHQWIA-UHFFFAOYSA-N 385.851 4.007 0 40 GIAB CCc1ncc(CN(CC(=O)OC)Cc2ccc(Cl)c3cccnc23)s1 79014241 QXUCKTFAFBTOFJ-UHFFFAOYSA-N 389.908 4.082 0 40 GIAB CN(C)C(=O)c1ccc(Cl)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3 83847502 JPCGROXUBOQAQW-UHFFFAOYSA-N 396.874 4.458 0 40 GIAB Cc1[nH]ncc1CCCN[C@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C 89544532 YYHRZSGPILKHLO-APWZRJJASA-N 378.561 4.199 0 40 GIAB CN(Cc1ccccc1)[C@@](C)(CNS(=O)(=O)c1ccccc1)c1ccccc1 89901355 HCXJNSDPMSJPMP-QHCPKHFHSA-N 394.540 4.012 0 40 GIAB CC(C)(C)Oc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 95451957 MGWFWQIQEYJWGI-UHFFFAOYSA-N 388.439 4.087 0 40 GIAB O=C(Nc1cc(F)ccc1Cl)N1CCC[C@H]1c1nnc2n1CCCCC2 95958295 XKZGBMNXCYRSMF-HNNXBMFYSA-N 377.851 4.166 0 40 GIAB O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1F 96171057 XJDSQTXQUIUORI-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CNc1cnc2[nH]nc(C)c2c1 97143600 JJHSQTTZNQTKCS-UHFFFAOYSA-N 380.883 4.393 0 40 GIAB CCOC(=O)/C=C(\Nc1cccc2c1cc(-c1ccccc1)n2C)C(=O)OCC 100247038 RYPNIWIGHDEXNS-CYVLTUHYSA-N 392.455 4.267 0 40 GIAB CCc1ccccc1NC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C(C)(C)C)C2 100426933 ICNGHSWSEXFDOE-ROUUACIJSA-N 387.593 4.494 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCCN1CCCc2ccccc21 219326588 PEMSSIMAJNBCOK-OAQYLSRUSA-N 386.923 4.457 0 40 GIAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCCSc1ccccc1 219454936 URLNQRVVONNRDS-UHFFFAOYSA-N 390.508 4.489 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCCc1ccc(OC(C)C)cc1 219561202 YJQMNOANSYFJRQ-FQEVSTJZSA-N 385.504 4.389 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCc1ccc(C)cc1 222829564 ITIWQURKKXCRNX-KRWDZBQOSA-N 386.923 4.482 0 40 GIAB COc1ccc2cc(S(=O)(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2c1 223254297 BPEUACPZKHWKHW-OAHLLOKOSA-N 381.497 4.377 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225101214 HXNIGTMCXTUQEK-NRFANRHFSA-N 396.531 4.016 0 40 GIAB O=C(CC1(O)CCCCC1)N1CCC[C@H]1c1cccc(Nc2nccs2)n1 257207008 BFWSMJVBZFMRCQ-INIZCTEOSA-N 386.521 4.031 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)NC2CCCCCCC2)S(C)(=O)=O)c1 408706214 XMCXMSHEGNIKSC-UHFFFAOYSA-N 394.581 4.079 0 40 GIAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2N2CCC(C)CC2)CC1=O 408707331 JDEBAAQQKMISJQ-IBGZPJMESA-N 391.515 4.223 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 409408351 BZYDZZWDIXEBEH-OAQYLSRUSA-N 396.443 4.445 0 40 GIAB CN1C(=O)c2ccc(Cl)cc2N[C@]12CCN(Cc1ccccc1)C1(CC1)C2 563144927 ULECVVOJEBVACX-JOCHJYFZSA-N 381.907 4.362 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CC2(CCOCC2)[C@@H]1C1CC1 573558846 FELBFWBBNIWWTD-FQEVSTJZSA-N 397.450 4.436 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCn1nc(C)c(-c2cccs2)c1C 575612305 AIGJJJXDWBXODL-UHFFFAOYSA-N 389.908 4.320 0 40 GIAB CCn1c(CN2CC[C@@H](c3ccccc3)[C@H](C)C2)nc2cc(C(=O)O)ccc21 652427934 YMCQWRRIXXOUPR-VQIMIIECSA-N 377.488 4.380 0 40 GIAB NC(=O)c1cc2ccc(O)cc2o/c1=N\c1cc(C(F)(F)F)ccc1Cl 1775968812 MAHOBJDQMGFQSA-KQWNVCNZSA-N 382.725 4.142 0 40 GIAB CCCCCN1C(=O)N(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccccc21 1889138872 PFSQRNQCSGHJRG-UHFFFAOYSA-N 386.473 4.215 0 40 GIAB Cc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)OC(C)C 844105 XVPHJZFFFVOGHL-UHFFFAOYSA-N 391.420 4.246 0 40 GIAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(C)cc2)c1C 871573 LVQUSILELARSJZ-UHFFFAOYSA-N 398.440 4.249 0 40 GIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 983125 KTHATVSRPIZXSB-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(Br)ccc21 1088402 TUAAQKMRDCEXJN-UHFFFAOYSA-N 388.286 4.354 0 40 GIAB CN(C=O)c1ccc(C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 1704829 OGGKWBMRDABYCI-UHFFFAOYSA-N 385.508 4.096 0 40 GIAB COCCOC(=O)c1ccc(NC(=O)COc2ccc(C)cc2C(C)(C)C)cc1 1891440 VWIOINZUULMFEB-UHFFFAOYSA-N 399.487 4.113 0 40 GIAB COc1ccc2c(c1)c(C(=O)COc1ccc3c(C)cc(=O)oc3c1)c(C)n2C 2094649 XQQNXZFOBPGNQO-UHFFFAOYSA-N 391.423 4.172 0 40 GIAB biogenic Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccc(Cl)c1 2212358 YIBQCYGGALVPHT-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)OCCC(C)C)cc1 2245979 QPDADNVRJIZAQA-QNGOZBTKSA-N 397.471 4.064 0 40 GIAB Cc1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1 2378834 QUSIHLHFASCQMT-UHFFFAOYSA-N 387.487 4.240 0 40 GIAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)n4cnnc4c23)CO1 2437956 JLHXUXKZJYKPMP-UHFFFAOYSA-N 382.514 4.483 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@H](C)SC2=N1 2463307 HOAZQRJUMCYBQN-BLLLJJGKSA-N 392.908 4.188 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(C)c1 2624721 GIONPYBCAKVAGO-OAHLLOKOSA-N 381.505 4.215 0 40 GIAB C[C@@H]1CCc2sc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)cc2C1 3382250 GIULCIMAKPHSCE-RDTXWAMCSA-N 383.513 4.224 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 3411519 GUWGJNUBKOGMPY-KZULUSFZSA-N 379.287 4.438 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 3422773 LQLPWMQSAWGGFJ-UHFFFAOYSA-N 384.863 4.496 0 40 GIAB CC(C)[C@@H](C)NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3531592 POXYQTYRLASXFX-MRXNPFEDSA-N 395.455 4.329 0 40 GIAB CCn1c([C@@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 4033463 MPLNQNWKAHNZPQ-CYBMUJFWSA-N 384.277 4.339 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)c(C)c2)CSC3)c1 4224467 BFPVGZFSJFBLDR-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NC1CCCCC1 4742838 AJAXDJBUOMCZDX-HSZRJFAPSA-N 387.483 4.162 0 40 GIAB Nc1c(C(=O)Nc2ccccc2F)sc2nc3cc4c(cc3cc12)OCCO4 4848850 CSBRTCABIIMLKF-UHFFFAOYSA-N 395.415 4.194 0 40 GIAB CCOc1ccccc1C(=O)N(CCOC)c1nnc(-c2cccc(C)c2)s1 4982545 AYFJLXPDJOLVBD-UHFFFAOYSA-N 397.500 4.205 0 40 GIAB Clc1ccccc1C1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1 5457452 PIKHJHGDNKPJIZ-UHFFFAOYSA-N 392.875 4.347 0 40 GIAB Cc1ccc(CN(C)C[C@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)o1 6082999 ALFNPRBMXJTCFF-URXFXBBRSA-N 379.500 4.495 0 40 GIAB O=C(CCC(=O)c1cccs1)OCc1cc(=O)oc2cc3c(cc12)CCC3 6121573 ZFNFSWMOBWQRPI-UHFFFAOYSA-N 382.437 4.050 0 40 GIAB O=Cc1ccc(Sc2nc3c(c(C(F)(F)F)n2)CCCC3)c([N+](=O)[O-])c1 6453137 OXKYHSVNTFEPGG-UHFFFAOYSA-N 383.351 4.246 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)c1C 6479090 LNUWLCGQWWHAKD-LICLKQGHSA-N 384.432 4.118 0 40 GIAB COc1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1Br 6646912 LUECBFNLCZOQAY-UHFFFAOYSA-N 389.293 4.306 0 40 GIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Br)cc2)CC1=O 7881949 DWFDBLBWEYCSNE-CQSZACIVSA-N 387.277 4.003 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1 8160985 SIBBYQXPWHWXJW-ZWKOTPCHSA-N 387.483 4.038 0 40 GIAB COc1ccc(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 8329091 FSQXLJZPAIXQRP-UHFFFAOYSA-N 394.858 4.384 0 40 GIAB COc1ccc(CCNc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1 8673922 QFZKEDHYENRXNO-UHFFFAOYSA-N 393.878 4.441 0 40 GIAB O=C1CCc2cc(NS(=O)(=O)c3cccs3)ccc2N1Cc1ccccc1 8840627 JBMKNZZLUMTVEZ-UHFFFAOYSA-N 398.509 4.028 0 40 GIAB CCOCCCNC(=O)c1cc2ccccc2cc1OCc1c(C)noc1C 9053801 BRPDLPCLODWYQZ-UHFFFAOYSA-N 382.460 4.180 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c(C)c1 9152297 ZOYILMHLMVRDLJ-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(C)cc3)C[C@@H]21 10214316 SGGYMWUEUUCHAV-NRFANRHFSA-N 391.515 4.359 0 40 GIAB CCCCn1nnnc1CSc1nc(-c2cccs2)nc2ccccc12 10216533 WYAQECKOOUAWFH-UHFFFAOYSA-N 382.518 4.437 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)ccc3Cl)cc2)CC1 10237661 UQQAFEDDRXUOOZ-XNWCZRBMSA-N 390.314 4.397 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c2c1[C@@H](C)CC2=O 11052729 AVOALZVVNVAMFR-LBPRGKRZSA-N 375.371 4.304 0 40 GIAB O=C(CNc1ccc(SC(F)F)cc1)Nc1ccc(N2CCCC2=O)cc1 11618231 YPMGVNHRTBSJCA-UHFFFAOYSA-N 391.443 4.179 0 40 GIAB CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2ccccc2C)s1 12442918 GPUQAZLZCGVWEK-UHFFFAOYSA-N 397.525 4.209 0 40 GIAB COc1cc(C)c(NC(=O)COc2ccc(Oc3ccccn3)cc2)cc1OC 12521597 QGLACZDHRRWJAO-UHFFFAOYSA-N 394.427 4.217 0 40 GIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1cccs1)C(=O)O3 12755403 VTWYHNJYUIMXKQ-UHFFFAOYSA-N 376.441 4.305 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12918267 IOEKRIMDYTUVGN-UHFFFAOYSA-N 391.452 4.445 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 14384859 YRVFHTGBSZFQJO-HUUCEWRRSA-N 390.480 4.030 0 40 GIAB CCCn1c(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)nc2ccccc21 14626046 HMOONGHTGPJLIK-LBPRGKRZSA-N 380.473 4.131 0 40 GIAB C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)Nc1cccnc1Cl 16772264 FPIUXMFYKCPMBL-LBPRGKRZSA-N 397.862 4.279 0 40 GIAB CCc1ccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)cc1 17078642 YLBFIIGJGAICTH-UHFFFAOYSA-N 385.261 4.417 0 40 GIAB CCCC(=O)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19501097 SNUDUJHNFHGCRA-SFHVURJKSA-N 387.487 4.398 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(F)cc1F 19570960 WVERWSPNZNKNNK-LJQANCHMSA-N 397.425 4.026 0 40 GIAB C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(-n2cccn2)c1 19714007 JJYLWSHWISYCKS-ZDUSSCGKSA-N 375.350 4.297 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)c(C)s2)cc1 19796600 DOUGBVQFBKCKGZ-GFCCVEGCSA-N 393.468 4.399 0 40 GIAB O=C(NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1ccccc1 19939041 ORWCMVGDYOZSPF-UHFFFAOYSA-N 397.706 4.398 0 40 GIAB c1cncc(CNc2ccccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1 22172616 YGEIJPASRUSQQD-UHFFFAOYSA-N 387.399 4.216 0 40 GIAB O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1ccc(F)c(F)c1F 23053316 VVWZCVJGYZUPRQ-UHFFFAOYSA-N 381.331 4.059 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1cccc2cccnc12 24148152 RTADBFLENMTOJA-UHFFFAOYSA-N 378.863 4.147 0 40 GIAB O=c1[nH]c(CN2CCCC[C@@H]2c2nc3ccccc3s2)nc2ccccc12 25106406 DJYMNOOJGHODQV-QGZVFWFLSA-N 376.485 4.260 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2CCc3sccc3[C@H]2c2ccccc2)n1 25896857 FNEGFANZKYVMSK-HXUWFJFHSA-N 395.553 4.421 0 40 GIAB COc1ccc(OC)c(NC(=O)Nc2cnn(Cc3ccccc3Cl)c2)c1 27920742 UVRIFUZQWNDJCR-UHFFFAOYSA-N 386.839 4.246 0 40 GIAB Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)cc1 28278869 PGQVCHGWIFSXBT-UHFFFAOYSA-N 394.899 4.118 0 40 GIAB CSc1ncc(Cl)c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)n1 29507976 WCJODRSKQSHYEX-UHFFFAOYSA-N 388.880 4.013 0 40 GIAB COc1cccc(NC(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)c1 32609844 XZWGMSDFWAZHRJ-UHFFFAOYSA-N 384.411 4.328 0 40 GIAB Cc1cccc(NC(=O)Cc2cc3c(cc2Br)OCCO3)c1C 32740544 WCGNJXVFRWXKAT-UHFFFAOYSA-N 376.250 4.018 0 40 GIAB O=C(Cc1ccccc1F)OCC(=O)N1c2ccccc2CCc2ccccc21 32905989 RRAGMHUPPHQOLV-UHFFFAOYSA-N 389.426 4.375 0 40 GIAB COC(=O)c1ccc(COC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)o1 36800256 WNEHFLJDEIWSRR-UHFFFAOYSA-N 391.832 4.129 0 40 GIAB O=C(c1cc2ccccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1 40049296 FJGPXWBLKZRYRW-UHFFFAOYSA-N 382.463 4.413 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)s1 40074290 KPOHETWGJASKCJ-SCLBCKFNSA-N 376.497 4.136 0 40 GIAB Cc1c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)oc2c1C(=O)CC(C)(C)C2 40115488 STPBOZUVWWKUOX-UHFFFAOYSA-N 391.471 4.201 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)N[C@@H](COc1ccccc1F)c1ccccc1 40146028 IMSWOCYYROWZGU-INIZCTEOSA-N 398.463 4.496 0 40 GIAB CCCCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(C)S(=O)(=O)c1cccs1 40159916 ZRCGFVRLHYGROK-DNVCBOLYSA-N 395.546 4.232 0 40 GIAB c1ccc(-c2ccc(Cc3nn4c(CN5CCCCC5)nnc4s3)cc2)cc1 40287712 ZVHRQDWHCDEPCJ-UHFFFAOYSA-N 389.528 4.430 0 40 GIAB CCOc1ccc(S(=O)(=O)N(Cc2ccsc2)Cc2ccco2)cc1F 42382087 PMOJOPLZBONEBT-UHFFFAOYSA-N 395.477 4.270 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](COc2nc3ccccc3nc2Cl)C1 43220433 VMDLTVXAQFLVST-CYBMUJFWSA-N 377.872 4.309 0 40 GIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nc(C2CC2)no1)OCCO3 44000374 POLCPRNKPJWEJM-CQSZACIVSA-N 381.476 4.107 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2ccsc2c1=O 57425191 KKJTXLWTMORQRU-UHFFFAOYSA-N 387.530 4.216 0 40 GIAB Cn1cc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c2ccccc21 65159770 ADRNYUATFISESN-UHFFFAOYSA-N 375.472 4.447 0 40 GIAB CCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2[C@H](C)CC)cc1 67238682 YLGBDBGAXDFRMD-CQSZACIVSA-N 398.532 4.297 0 40 GIAB Cc1cccnc1NC(=O)[C@@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1 72308209 FSNXHTHLXDPLOL-MRXNPFEDSA-N 393.409 4.139 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3ccccc3OCC(C)C)[C@@H](C)C2)n1 72313600 NOJYSRUFRSBKDT-SFHVURJKSA-N 382.508 4.167 0 40 GIAB Cc1nc(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccc(Cl)cc3)C2)co1 72363269 HVTPTZNKDDCNMV-CQSZACIVSA-N 398.850 4.239 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)O[C@H](c1ccccc1)c1ccc(F)cc1 84522642 ABUWOYNZNMVDLE-GOSISDBHSA-N 378.325 4.374 0 40 GIAB CSc1ccccc1C(=O)NCC(O)(c1cccs1)c1cccs1 90617055 POSRMVLPSIDKDX-UHFFFAOYSA-N 375.540 4.197 0 40 GIAB C[C@@H](OC(=O)[C@@H](c1ccccc1F)N1CCOCC1)c1cnc2ccccc2c1 95468943 BOODONZNEBRUFR-OPAMFIHVSA-N 394.446 4.052 0 40 GIAB Cc1cnn(Cc2cc(C(=O)Nc3nc(-c4ccc(C)s4)c(C)s3)no2)c1 95975007 JXUQWTNSJIDPHA-UHFFFAOYSA-N 399.501 4.282 0 40 GIAB Cc1ccc(F)cc1NC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994332 PWDDSQAQRUMKTA-CPNJWEJPSA-N 389.390 4.017 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C 100493297 ZXACUXTXHDZBDF-NVXWUHKLSA-N 395.507 4.283 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O 101026375 SYBDVGVMJKJPBQ-PUHATCMVSA-N 398.462 4.355 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)c1 107045447 AHTNQJVBCDVXOI-ZWOKBUDYSA-N 398.528 4.479 0 40 GIAB Cc1cc(OCC(=O)NCCSC2CCCCC2)ccc1Br 218822972 GZXMVXPJBUCDRX-UHFFFAOYSA-N 386.355 4.318 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 222993329 PJGMGGWHKCRCSU-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 224030699 YBFGWQGOIIZYKC-HNNXBMFYSA-N 392.293 4.028 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224208378 XJNUXCJTTAEAKS-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1ccc(OC)c(OC)c1 224963005 OVUMDUYHOLFNER-OAQYLSRUSA-N 397.515 4.399 0 40 GIAB Cc1ccc(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)cc1C 225738857 HDAROZVRXLQNHG-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB Cc1ncsc1CN1CCC[C@H]1c1ncn2cc(-c3cccnc3)ccc12 306144518 ZHOKLVPVILVAAV-SFHVURJKSA-N 375.501 4.498 0 40 GIAB COc1ccccc1NC(=O)COc1ccc(CNc2ccccc2)cc1OC 408559206 XXPXYEGTNKCUOJ-UHFFFAOYSA-N 392.455 4.333 0 40 GIAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 409107309 OPTYNLDECFSUEQ-UHFFFAOYSA-N 398.507 4.395 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)cc1C)c1ccccc1OC(F)F 515711625 RCVWGHBSCAOIIS-HNNXBMFYSA-N 385.432 4.035 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCOCC2(CC2)C1 541114618 FPBULTHXKXSISW-UHFFFAOYSA-N 395.286 4.220 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H](CCSC)n2cccc2)c(OC)c1 575443576 QWVWYDCQWQRBKO-MOPGFXCFSA-N 388.533 4.163 0 40 GIAB Cc1nc(C)c(CN2CCC[C@]3(CCC(=O)N3Cc3ccccc3)CC2)s1 1614945566 FUTRAFKKGSUEQQ-QFIPXVFZSA-N 383.561 4.307 0 40 GIAB Cc1ccccc1-n1ncc2c(SCC(=O)OC3CCCCC3)ncnc21 1346281 USQHASBTLIQLRO-UHFFFAOYSA-N 382.489 4.092 0 40 GIAB C[C@H](Sc1nnc(NC2CCCCC2)s1)C(=O)NCc1ccccc1 2657621 HXXVPFBRFMLEIM-ZDUSSCGKSA-N 376.551 4.080 0 40 GIAB O=C(Nc1nc2c3ccccc3nc(-c3ccccc3)n2n1)c1ccc(F)cc1 3027571 ODXHQLHPFJMIMM-UHFFFAOYSA-N 383.386 4.336 0 40 GIAB O=C(c1ccc(F)cc1)N1CCN=C1SCc1ccc(Br)cc1 4119992 CMEVMSDUOYLUMG-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1ccc(F)cc1 4735492 MWVNEMMTJXNARK-QHCPKHFHSA-N 399.425 4.491 0 40 GIAB CC(C)C(=O)Nc1sc2ccccc2c(=O)c1C(=O)Nc1ccc(F)cc1 5030998 MMZXDIVPXRPVNT-UHFFFAOYSA-N 384.432 4.247 0 40 GIAB COc1ccccc1CCC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1 6081392 XWYOBGMKYMYTQE-UHFFFAOYSA-N 397.471 4.039 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)NCc1ccccc1Cl 6376316 LRNFAKBSKANBGM-UHFFFAOYSA-N 384.863 4.004 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCc2ccccc21)c1cccs1 6590481 JZENGXSWEZLBSX-IBGZPJMESA-N 390.508 4.069 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)/C=C/c2ccco2)cc1 6630433 WBMJRWSPPODXKF-MDZDMXLPSA-N 376.412 4.098 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)Cc1ccc(C(F)(F)F)cc1)CC2 6661282 QJACLNONBHLMCR-CYBMUJFWSA-N 393.405 4.411 0 40 GIAB Cc1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccccc1 6976125 HBKCVKDNDNQSRH-LJQANCHMSA-N 378.501 4.032 0 40 GIAB Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1C 8191212 ICPXXKZDNZQBOW-UHFFFAOYSA-N 381.457 4.030 0 40 GIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 8311918 WEJYNZVGAGTAKE-UHFFFAOYSA-N 380.451 4.133 0 40 GIAB biogenic,in-vitro CN(C)[C@@H](CNC(=O)COc1cccc2ccccc12)c1ccccc1Cl 8345592 BCASWZRUFVQWJU-FQEVSTJZSA-N 382.891 4.291 0 40 GIAB NC(=O)c1ccc(NC(=O)c2csc3c2CC[C@@H](c2ccccc2)C3)cc1 8705105 LWQQMGBARGFLCB-MRXNPFEDSA-N 376.481 4.372 0 40 GIAB COc1ccccc1CNC(=O)c1sc(NC(=O)Nc2ccccc2)nc1C 8770555 JXLCXFSUCREGIB-UHFFFAOYSA-N 396.472 4.034 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1cccc(F)c1)c1ccccc1 9131268 QOKRSJQGECXKRH-HNNXBMFYSA-N 381.432 4.203 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1 12472290 IATJKPMSRBTQCX-UHFFFAOYSA-N 393.508 4.042 0 40 GIAB CCc1ccc2nc(NC(=O)c3ccccc3SCC(=O)N(C)C)sc2c1 12781693 PUHSXHGAOJSKHH-UHFFFAOYSA-N 399.541 4.291 0 40 GIAB Nc1nc(CN2CCC[C@@H]2c2cccs2)nc(Nc2ccc(Cl)cc2)n1 12981489 LNQCRAFKSLUFMY-CQSZACIVSA-N 386.912 4.249 0 40 GIAB COc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1 13207032 JYCABLGMXHFVLB-XSFVSMFZSA-N 385.423 4.039 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccnc2OCC)sc2c1CCCS2 14790758 SQCJNQYAWJTVLL-UHFFFAOYSA-N 392.502 4.009 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C)ccc1OCc1c(C)noc1C 15250720 OUSUEDSWUSZSNI-NRFANRHFSA-N 393.443 4.075 0 40 GIAB O=C(CN[C@H](c1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(O)cc1 15517321 SRLDSFHVHBKJOE-OAQYLSRUSA-N 398.409 4.311 0 40 GIAB C[C@@H](Sc1nnc(-c2ccncc2)o1)C(=O)c1ccc(OC(F)F)cc1 16739418 JUDJWJHFKYGBEW-SNVBAGLBSA-N 377.372 4.097 0 40 GIAB CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)C(C)(C)c1ccc(F)cc1 19085052 KTRFBVWQGOUHDD-YPAWHYETSA-N 398.497 4.331 0 40 GIAB O=C(c1cccnc1)N1[C@H]2CC[C@@H]1c1c(nc(C3CC3)nc1Nc1ccccc1)C2 19373011 WTEGBZTYPVVUJT-AZUAARDMSA-N 397.482 4.395 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C3CCSCC3)cc2n1 19522329 CZEMGAWBWRQKSX-HNNXBMFYSA-N 384.471 4.343 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cc1OC 20151137 RMNZABWIWVCEQR-WEVVVXLNSA-N 375.808 4.097 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(-c3cccs3)on2)sc2c1CCCC2 21786003 JDRYRWMKALOVGW-UHFFFAOYSA-N 388.470 4.382 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3sc(-c4cccnc4)nc3C)CC2)c1C 22237587 UQAGNONHTXPZTH-UHFFFAOYSA-N 392.528 4.093 0 40 GIAB C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1 22540702 KWBJVIDXXRZMSC-SECBINFHSA-N 388.748 4.314 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1 23222019 CGMUMVWMUDJDQF-ZDUSSCGKSA-N 387.432 4.469 0 40 GIAB Cc1csc(=O)n1CC(=O)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1 24658951 OKMDVEZSOGWRLA-HXUWFJFHSA-N 398.553 4.064 0 40 GIAB Nc1c(Cl)cc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1Cl 26264630 LSRZPLUPAIOPCU-AWEZNQCLSA-N 381.259 4.386 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N[C@H](C)c1cccnc1 28006744 BABDTJSBQZQWLM-CQSZACIVSA-N 386.908 4.199 0 40 GIAB O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)[C@H]1CCCN1Cc1ccccc1 28242153 QZNHEFMWPFTKAI-HXUWFJFHSA-N 380.879 4.129 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1 28293637 BGFPXFCVLPEJJE-HNNXBMFYSA-N 399.878 4.308 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1CCn2cccc2[C@H]1c1ccccc1 30588861 XAQOPVFEOOEHSR-JOCHJYFZSA-N 379.891 4.494 0 40 GIAB CC1=C[C@@H](CNC(=O)c2ccco2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 30880229 OLQWYJJBUJQEHD-BJLQDIEVSA-N 386.536 4.313 0 40 GIAB biogenic,in-vitro COC(=O)c1sccc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 32768230 AIPKTMYSVUTGJS-ONEGZZNKSA-N 393.848 4.001 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnc2c(c1)c(C)nn2C 32899708 WGSASDMRIKMKJP-UHFFFAOYSA-N 392.381 4.337 0 40 GIAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCc2ccccc2C1 32901338 XEPPXHJPOAOPAQ-UHFFFAOYSA-N 379.485 4.177 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2cc(CC)ccc2[nH]1 33064295 VLJIPDLXAQCUEP-UHFFFAOYSA-N 396.512 4.361 0 40 GIAB Cc1ccccc1-c1nc(-c2ccccc2OCC(=O)N2CCC(C)CC2)no1 33325217 UDLFUNXXUPQIBL-UHFFFAOYSA-N 391.471 4.349 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 36646520 SMJJGOAXTPGAPG-CQSZACIVSA-N 389.421 4.295 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccccc1Br 39963298 SKCYLYDNZRXPGT-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)cc1 39964093 WPCPFPHBDKHLHH-FQEVSTJZSA-N 388.471 4.239 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)nc1 40145908 PENLQZQENVIZJJ-AWEZNQCLSA-N 397.544 4.067 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(OC)ccc2OC)cc1 40287952 BWLUQWPJOKDJJI-INIZCTEOSA-N 379.416 4.022 0 40 GIAB O=C(N[C@@H]1CCCc2[nH]c(=O)ccc21)c1cc(-c2ccccc2)nc2ccccc12 43055173 KLBAKDFWECMUJD-JOCHJYFZSA-N 395.462 4.398 0 40 GIAB C[C@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1nc(-c2ccc(F)cc2)no1 50137966 IVAGLFFHFPSETD-SCLBCKFNSA-N 380.423 4.266 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2cc1Cl 54105910 ANHZOEFXQUFBJT-UHFFFAOYSA-N 386.854 4.216 0 40 GIAB biogenic COC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2Cl)sc(C)c1C 57315236 XRQAMKCCLXWWSE-NSHDSACASA-N 380.897 4.094 0 40 GIAB O[C@@H](Cn1c(-c2cscn2)nc2ccccc21)c1ccc(OC(F)F)cc1 60522857 ZOXJQFXYGLHQHO-KRWDZBQOSA-N 387.411 4.495 0 40 GIAB CC(C)Cc1nc2c3ccccc3n(Cc3ccc(F)cc3Cl)c(=O)n2n1 65534962 SUHQSENNVWTTAW-UHFFFAOYSA-N 384.842 4.084 0 40 GIAB CSCC[C@@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 68200753 KEWQOVDABUKQLI-LJQANCHMSA-N 392.528 4.208 0 40 GIAB O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1cc2ccccc2n1Cc1ccccc1 71800104 FGJACCVOCGVDDD-IRLDBZIGSA-N 384.483 4.410 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1F 71980555 QPVOGDPPBFZPBD-WCKOCXJASA-N 397.874 4.337 0 40 GIAB Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)NCc2ccc(F)cc2)C1 72082461 WXQIXCGYQUADRY-INIZCTEOSA-N 375.875 4.113 0 40 GIAB Cc1cccc(CN(CC(=O)NCc2ccc(Cl)s2)Cc2ccccn2)c1 72308335 FTJCKSWDAPFUBC-UHFFFAOYSA-N 399.947 4.424 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2CCc2ccc(F)cc2)n1 72354830 ICJRTZIAVMFQPG-HXUWFJFHSA-N 380.442 4.384 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)cc1OC 79071237 CHSCVOGYQPKGGW-UHFFFAOYSA-N 379.416 4.274 0 40 GIAB Cc1cc(CN(C)C)cc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2C)c1 89689118 TZOXLVMYNIDQGZ-QFIPXVFZSA-N 395.547 4.148 0 40 GIAB COc1cc(/C=C(/C(=O)N(C)CCc2nccs2)c2ccccc2)ccc1O 96004365 FEBHUHGUAUHXPB-NBVRZTHBSA-N 394.496 4.099 0 40 GIAB CN(C(=O)c1ccccc1NC(=O)c1cccc2c1OCO2)C1CCCCC1 97702889 UYHYAKQWBYMXPC-UHFFFAOYSA-N 380.444 4.072 0 40 GIAB CCOCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OC 100763561 QFWGDRZJKSYXES-FGZHOGPDSA-N 399.506 4.385 0 40 GIAB CCOc1ccc(C(=O)N[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1OCC 106135290 OYVAROHDNMCWHT-YLJYHZDGSA-N 382.504 4.049 0 40 GIAB CCCCCC[C@H](C)NC(=O)CN(C)[C@H](c1cccc(F)c1)c1cnn(C)c1 106915104 DWVRLAVPELXJOQ-HTAPYJJXSA-N 388.531 4.056 0 40 GIAB CCOC(=O)c1cn(Cc2cccc(F)c2)c2cc(C(F)(F)F)ccc2c1=O 199732519 VTNUUUGKDHVPED-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB CCc1ccc([C@@H](C)NS(=O)(=O)Cc2cccc(Br)c2)cc1 222924267 CVSNAGJAWJNGEV-CYBMUJFWSA-N 382.323 4.192 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)Nc1ccc(C(=O)N2CCCCC2)cc1 223341863 UBJKVHXQMIKIFQ-UHFFFAOYSA-N 392.499 4.209 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 223585806 IOHPIAQZRTWZSI-LJQANCHMSA-N 380.532 4.043 0 40 GIAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1 223838915 PNOMUCFMTPCWBK-WOJBJXKFSA-N 378.501 4.294 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1ccc(C)cc1C 224886780 ZUJBJNLZGYOQSR-ZDUSSCGKSA-N 398.322 4.114 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225472326 WHBAUUNQONHWLR-LJQANCHMSA-N 380.532 4.124 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@@H]2CCCN2C(=O)Cc2ccccc2F)n1 257256982 KNPXLPWXQHEYTM-FQEVSTJZSA-N 394.450 4.102 0 40 GIAB Cc1ccnc(Nc2cccc([C@H]3CN(C(=O)C4CCCCC4)CCO3)n2)c1 257288413 PUBUPXAVHXHINJ-LJQANCHMSA-N 380.492 4.009 0 40 GIAB CC1(C)[C@H](NC(=O)CCO)[C@@]23CCO[C@H](c4cccc5ccccc45)[C@H]2C[C@@H]1C3 257291581 QHPXFKWASYGHSG-ZGDIDTHXSA-N 393.527 4.221 0 40 GIAB CC[C@H](C)Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 408903637 VDJOIWLNVNDIJQ-SJWFJVLYSA-N 384.888 4.288 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1 408922416 APYHHFJQZJQVFY-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(C)ccc1C 408992192 SIHJLAJBGKBYPP-HXUWFJFHSA-N 379.460 4.081 0 40 GIAB Cc1c(F)cccc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 409183460 SKCUWPVUEIJWSW-UHFFFAOYSA-N 381.359 4.002 0 40 GIAB Cc1c(NC(=O)NC[C@H](C)Sc2ccccc2)nnn1Cc1ccccc1F 549030071 YLZPVDRLDJFVQW-AWEZNQCLSA-N 399.495 4.076 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1nccnc1-c1cccs1 575619825 GELLGKKRRWVZLH-UHFFFAOYSA-N 394.283 4.207 0 40 GIAB Cc1cc(C)cc(C(=O)N2C[C@@H]3CCC[C@@H](N(C)Cc4cccnc4)[C@H]3C2)c1 585107845 RZRPNXJECOPAAP-ACIOBRDBSA-N 377.532 4.071 0 40 GIAB Cn1ncc(-c2nc3ccccc3[nH]2)c1NC(=O)C[C@]12CCCC[C@H]1C2(F)F 622875537 BJSXAOUDNDYOOX-DNVCBOLYSA-N 385.418 4.118 0 40 GIAB O=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccncc1 1557950958 WPHUJGOUOZPWGC-IBGZPJMESA-N 386.373 4.231 0 40 GIAB O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc2ccccc12 1224344 IWTPXGPEKPBOHC-UHFFFAOYSA-N 377.425 4.326 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)cc1 1362725 OFWTUYXRKZHIJN-INIZCTEOSA-N 397.862 4.418 0 40 GIAB O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1507286 IEAUSQAYZSMWJB-UHFFFAOYSA-N 388.393 4.478 0 40 GIAB CCCCCC[C@@H](C)Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2108409 HYJSFHZNSOEUPX-OAHLLOKOSA-N 385.508 4.254 0 40 GIAB biogenic Cc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2371772 OJQDKWHOSMJWIS-JTQLQIEISA-N 384.892 4.182 0 40 GIAB CCOc1cc(-c2nnc(S)n2-c2ccccc2OC)ccc1OC(F)F 2793786 UVRGHZNPFUPYJW-UHFFFAOYSA-N 393.415 4.232 0 40 GIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)s1 3221399 CCWMAWAJOHWYLY-UHFFFAOYSA-N 380.834 4.155 0 40 GIAB CCn1cc(C(=O)Nc2ccc(SC(F)F)cc2)c(=O)c2ccc(C)nc21 3309516 SSJIAWFLGLVBQQ-UHFFFAOYSA-N 389.427 4.292 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2F)c1 3404163 HIJDHBHTZFRHOG-NSHDSACASA-N 380.213 4.197 0 40 GIAB CCN(CC)CCCN(C(=O)C1CC1)c1nc(-c2ccc(OC)cc2)cs1 4169395 RFOBXZZKWQVSMJ-UHFFFAOYSA-N 387.549 4.294 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 4373924 KULLAEFHQOBHDN-GFCCVEGCSA-N 382.222 4.060 0 40 GIAB COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1Cl 4999806 CRLBKVXJOIFDKM-UHFFFAOYSA-N 379.247 4.311 0 40 GIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(OC)c(F)c2)C1=O 5305586 LALXEBJSSUHONT-NRFANRHFSA-N 388.414 4.111 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1 5435341 NEZFRFMIEORBHX-UHFFFAOYSA-N 396.468 4.218 0 40 GIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)cc(OC)c3O)S2)cc1 6243660 WVNVRCBUHZYYHI-VPEZWSJASA-N 390.892 4.216 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1C 6732337 HXUMAVBHTQBNEZ-FQEVSTJZSA-N 392.484 4.403 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)[C@H]1C[C@@H]1C 6859976 FAEDMFOZOMROBO-LRDDRELGSA-N 378.881 4.044 0 40 GIAB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccccc1 6890017 YQVBMACRMHWMNI-UHFFFAOYSA-N 383.403 4.167 0 40 GIAB CCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 6938183 KYOHNNHUIZXICT-UHFFFAOYSA-N 381.885 4.062 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1cc(Cl)cc2c1OCOC2 7005300 SCHUQQAJEAMTRZ-UHFFFAOYSA-N 387.844 4.069 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1 7073654 WYNCAGJSSOYMEF-MDZDMXLPSA-N 386.854 4.370 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(CN2CCCC2=O)c1 8157151 NIFKUVVPEMQLIP-UHFFFAOYSA-N 377.488 4.052 0 40 GIAB CNCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 8376956 ACSYGDDXJUVYFO-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C)s2)c(Cl)c1 8408789 AMZBODIHAQMRIT-UHFFFAOYSA-N 379.865 4.163 0 40 GIAB CCc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C=C(c1ccc(OC)c(OC)c1)N2 8570208 LAXWNPBYIKXYMI-QGZVFWFLSA-N 398.413 4.192 0 40 GIAB COc1cccc(C(=O)c2c(C)c(C(=O)Nc3nccs3)c3ccccn23)c1 8716932 WEKPXMXWLJIEQH-UHFFFAOYSA-N 391.452 4.196 0 40 GIAB CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1 9348830 SEDQOXYYHFPERN-UHFFFAOYSA-N 398.528 4.136 0 40 GIAB COc1ccc2nc(-c3cccc(NC(=O)c4c(F)cccc4Cl)c3)cn2n1 11693389 RYPZWNKYOIADIY-UHFFFAOYSA-N 396.809 4.450 0 40 GIAB Cc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccnn3C)nc12 11695100 GOARYYKLNXSFBU-UHFFFAOYSA-N 397.891 4.234 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)ccc1OC 12293144 UYCNYHHGMFQZRM-VXMMSVGHSA-N 399.506 4.385 0 40 GIAB COc1cccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c1 12603294 PNGLVOJHWFETES-UHFFFAOYSA-N 387.439 4.263 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(OC)ccc2OC)cc1 12765871 QQUZYIAUJGVTGN-ZGQNHIEXSA-N 381.472 4.479 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1 12772611 HJFJXZKZHZJWDI-UHFFFAOYSA-N 391.402 4.276 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cc(F)ccc2F)cs1 12853521 HNPWVVJAFKJSMS-UHFFFAOYSA-N 392.452 4.148 0 40 GIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC(C)(C)C 12993514 RFTXOWDGHVXZEB-LBPRGKRZSA-N 383.521 4.157 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 13007071 XREHWWQEWDXGQK-UHFFFAOYSA-N 389.228 4.038 0 40 GIAB Cc1cccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 13674587 XXGGLUMDWSWUBM-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1ccccc1Br 15349911 CCEXUTWXDUODJB-CMDGGOBGSA-N 392.249 4.127 0 40 GIAB CC(C)c1ccc(-c2nnn(Cc3nc(-c4ccccc4Cl)no3)n2)cc1 16669585 FOBGFUWYXXJJFZ-UHFFFAOYSA-N 380.839 4.215 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)Cc2cccc(F)c2)on1 19121864 WSAOMDLOHBNUQN-LJQANCHMSA-N 394.450 4.184 0 40 GIAB N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 19341118 JAGFAOYIWPZQBX-AWEZNQCLSA-N 385.393 4.117 0 40 GIAB CCC(=O)N1CCC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19498662 TYTBFSVCYGXDQV-RUZDIDTESA-N 392.543 4.440 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccncc2)C1 19580522 XOMJKDNXVBCZNB-AREMUKBSSA-N 399.538 4.272 0 40 GIAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)NC(C)C)cc1OCC 20456117 WDRHMGJIJLWBRN-UHFFFAOYSA-N 398.503 4.194 0 40 GIAB O=C(c1c(Cl)cccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 20508680 OUTTXMCIYYSXMU-VMPITWQZSA-N 375.299 4.465 0 40 GIAB Cn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20603359 ZNWJWDBJMJLDSU-UHFFFAOYSA-N 377.800 4.392 0 40 GIAB C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)N1CCc2ccccc21 22089001 PORVOTPBQCRPDD-LBPRGKRZSA-N 384.892 4.195 0 40 GIAB COc1ccc(CCNC(=O)c2sc(N(C)c3ccccc3)nc2C)cc1 22237653 FMIWWALJIZXYBC-UHFFFAOYSA-N 381.501 4.201 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(Cc2ccc(Cl)s2)CC1 22916767 BMMINVQYUHFCSL-ZDUSSCGKSA-N 398.359 4.200 0 40 GIAB C[C@@H](OC(=O)c1ccc2nc(N)sc2c1)C(=O)Nc1cccc2ccccc12 23741846 BVHQOYKFJZRFHP-GFCCVEGCSA-N 391.452 4.216 0 40 GIAB CCc1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1 24973514 RUYITBZENQWGEX-UHFFFAOYSA-N 398.879 4.220 0 40 GIAB Cc1noc(-c2ccc(C(=O)OCc3nc(-c4ccccc4)oc3C)cc2)n1 25458961 DWELIGFCOZCWKK-UHFFFAOYSA-N 375.384 4.365 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)n1 25896851 FNEGFANZKYVMSK-FQEVSTJZSA-N 395.553 4.421 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1OCC 27377299 JMRMXRQDCIARAK-UHFFFAOYSA-N 384.476 4.122 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2ccsc2c1=O 27839357 BTXUHVAKPZLTHI-UHFFFAOYSA-N 387.530 4.332 0 40 GIAB CC(=O)Nc1sc(NC(=O)COc2ccccc2C)nc1-c1ccc(C)cc1 35671520 FOOYFJLREDTZIS-UHFFFAOYSA-N 395.484 4.403 0 40 GIAB Cc1cccc(NC(=O)c2cnn(C)c2C(=O)Nc2cccc(C)c2C)c1C 36617954 YEXFDZRWFONYJP-UHFFFAOYSA-N 376.460 4.158 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)CCc1cccc(OC)c1OC)c1nc2ccccc2[nH]1 40146146 LSLBWNSHSYWQJU-QVKFZJNVSA-N 395.503 4.416 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 44848829 LSULWOHGSYVZSX-NRFANRHFSA-N 396.487 4.117 0 40 GIAB O=C(NCc1cccnc1OCC(F)(F)F)N1CCC[C@@H]1c1ccccc1 45941359 SAZVKVBBAKIYAM-MRXNPFEDSA-N 379.382 4.069 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)nc1)N[C@@H](c1ccccc1)c1ccccn1 48275799 ZMXNGMZYKWENCI-QFIPXVFZSA-N 387.487 4.378 0 40 GIAB O=C1OCCN1c1cccc(CNC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1 52598440 VXTLPTAGHSGHLY-LJQANCHMSA-N 399.878 4.343 0 40 GIAB CCO[C@@H]1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)C1 58045192 HFXQAECHWUEKLF-GOSISDBHSA-N 379.460 4.082 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3cccc(F)c3)no2)N2CCCC2)cc1 58084281 SNYGUFAOKOROHF-OAQYLSRUSA-N 393.462 4.356 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(Br)o3)CC2)cc1 58392677 MXLXZVGOGCBOBI-UHFFFAOYSA-N 376.250 4.086 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1C 59181205 VOEJHGFXKGPOMO-UHFFFAOYSA-N 380.488 4.383 0 40 GIAB Cc1csc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)n1 59928554 YRGAYHYKPXQKJY-UHFFFAOYSA-N 391.831 4.392 0 40 GIAB Cc1ccccc1OCCn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3 64814443 NXGIBFWQEBHOCW-UHFFFAOYSA-N 378.350 4.214 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C)cc2C)nc2cc(C)[nH]c2c1=O 67238890 WOEVTAKEUWYHEO-OAHLLOKOSA-N 398.532 4.352 0 40 GIAB O=C1CCCN1c1ccc(CSc2nc3ccsc3c(=O)n2C2CC2)cc1 67259755 VQLHKIUDXRRLHB-UHFFFAOYSA-N 397.525 4.212 0 40 GIAB c1ccc(-c2cnc3c(c2)[C@H](NC2CC2)n2nc(-c4cccnc4)nc2S3)cc1 72396309 CJGUOVOAPNKZNW-HXUWFJFHSA-N 398.495 4.166 0 40 GIAB O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2 77200980 TZTZJFUKCTZGGD-AFRKLYKTSA-N 382.426 4.007 0 40 GIAB Cc1cc(NC(=O)[C@@H](Nc2ccc3c(c2)OC(F)(F)O3)c2ccccc2)no1 84119844 QGKHKHFFMDIYFO-KRWDZBQOSA-N 387.342 4.096 0 40 GIAB O=C(NCc1cn2ccsc2n1)c1csc(-c2ccc(Cl)s2)n1 84445416 FUVJUTHHZFRARD-UHFFFAOYSA-N 380.907 4.164 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1SC1CCCC1 84691714 OLMDWVKQGGUUMU-GASCZTMLSA-N 376.522 4.063 0 40 GIAB CN(CCC1CCN(C(=O)Cc2cccc(Cl)c2)CC1)C(=O)OC(C)(C)C 95455567 VQPPVYYMLNMYNQ-UHFFFAOYSA-N 394.943 4.378 0 40 GIAB O=C(Nc1c[nH]nc1[C@H]1CCCN(C(=O)Nc2cccc(F)c2)C1)C1CCCC1 95998865 BSMKYZFGKFAUBK-HNNXBMFYSA-N 399.470 4.089 0 40 GIAB COCCn1c(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc2ccccc21 96232425 HHAKTIMJYBOSKC-NRFANRHFSA-N 390.487 4.291 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)cc1O 100142779 DESGGRXXSPYQNB-RDJZCZTQSA-N 392.503 4.003 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1OCC 222618571 KFFAFBSKVCVVGC-QGZVFWFLSA-N 397.515 4.447 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(C)C 223108778 ZJMTYGZSMGAHNI-UHFFFAOYSA-N 397.924 4.138 0 40 GIAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)c1 224527910 SYTNSRVPSKBZMT-NHCUHLMSSA-N 392.528 4.223 0 40 GIAB Cc1ccc(C(=O)NCCSc2ccccc2)c(I)c1 225011671 MEOKBTJETDCBNU-UHFFFAOYSA-N 397.281 4.122 0 40 GIAB CC(C)COc1c(I)cc(C(C)(C)C)cc1C(=O)O 225284252 MOCGIQMOJZBZRI-UHFFFAOYSA-N 376.234 4.322 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1 225336509 BCRZTMJDYQGDOS-GOSISDBHSA-N 389.517 4.201 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=S)Nc1cccc(OC(C)C)c1 225451186 RMWMIWOMGUILGI-UHFFFAOYSA-N 380.517 4.455 0 40 GIAB Clc1ccccc1Cc1cccc([C@H]2CN(Cc3cccnc3)CCO2)n1 257270298 MTPRDSHEHFKGEG-JOCHJYFZSA-N 379.891 4.294 0 40 GIAB COc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OC(F)F 257280421 OKUFJQCUKOGCOV-DCAOPYJOSA-N 397.462 4.458 0 40 GIAB CCN(CC)C[C@@H]1CC2(CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)O1 503785255 QTGVZUSPCCSMCB-KRWDZBQOSA-N 390.911 4.192 0 40 GIAB Cc1cc(C)c(NC(=O)N2[C@H]3CC[C@H]2c2cnc(C(C)(C)C)nc2C3)c(C)n1 529102697 JDECPBVTZKNROI-YJBOKZPZSA-N 379.508 4.388 0 40 GIAB O=C(O)COc1ccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)cc1 541852931 ACCUTSBFRNAFLT-UHFFFAOYSA-N 395.386 4.120 0 40 GIAB C[C@]1(CCCO)CCCN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1 585084608 NGGXGPBZXWAAHM-XMMPIXPASA-N 390.531 4.120 0 40 GIAB CCN(C(=O)c1ccnc2ccnn12)[C@H](c1ccc(C(C)C)cc1)c1cccnc1 585123451 PAPPRPNEZDFTCB-HSZRJFAPSA-N 399.498 4.499 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](c3ccco3)c3cccs3)c(=O)oc12 585146767 NFHWMSBSWKXDMS-OAHLLOKOSA-N 395.436 4.018 0 40 GIAB Cc1ccccc1[C@H]1CC(=O)c2c(nc3c(cnn3-c3ccccc3F)c2N)C1 618257287 UDYXCCBKOYXJKZ-CQSZACIVSA-N 386.430 4.363 0 40 GIAB O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)nc1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 626534361 HRZCBHIKNUPUML-UZCIPKQKSA-N 392.286 4.433 0 40 GIAB CN(C)c1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1 1501039986 RYNGKWCPLOZNLG-UHFFFAOYSA-N 381.530 4.352 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H](O)c1ccc(-c2ccco2)o1 1775965590 FKQNXRIZGLFUDY-HNNXBMFYSA-N 393.361 4.341 0 40 GIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Cl)cc1Cl 702598 GCZVOQFQSQGZDA-OAHLLOKOSA-N 399.299 4.207 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 777862 YMZFIVUOLLUHHE-ZKKFKWFVSA-N 383.422 4.396 0 40 GIAB CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)cc1 794348 XLYXTSMAMVZPQB-UHFFFAOYSA-N 386.879 4.230 0 40 GIAB Fc1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1835565 QDOPGKZMTBSEJO-UHFFFAOYSA-N 382.401 4.436 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(Br)c1 2623080 HPGVYRMEQHPEDN-UHFFFAOYSA-N 380.311 4.204 0 40 GIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2ccccc2n1 2627689 GKDYGDWCHIFODK-UHFFFAOYSA-N 383.455 4.472 0 40 GIAB COc1cccc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1 2889227 FMNCANHIGAHWSU-UHFFFAOYSA-N 378.457 4.012 0 40 GIAB O=C(OCCOc1ccc(Br)cc1)c1ccc(Br)o1 3270484 NHCQGPOWKKDVCO-UHFFFAOYSA-N 390.027 4.040 0 40 GIAB CC(C)CNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 3482146 UQEZFOOJASHSCF-YBFXNURJSA-N 389.854 4.335 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3549313 QZYYKMMSRKVJEH-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CC[C@@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 4019087 VUDPZINYFLDCFP-YVLXSGLVSA-N 384.377 4.211 0 40 GIAB O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1cccc(Br)c1 4070367 GYJMCDLCXHZPKL-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB COc1cc(NC(=O)COc2ccccc2)ccc1NC(=O)c1cccs1 4487792 ZLFYCUYZTNTHOG-UHFFFAOYSA-N 382.441 4.027 0 40 GIAB CCC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2CC)cc1 4740030 CRLUYDYXHPZBLE-UHFFFAOYSA-N 394.500 4.289 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)N(C(C)=O)c2ncnn21 4816953 LIGVUTNSAYPHPH-MSOLQXFVSA-N 382.851 4.027 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cc(C)ccc2C)c1=O 5270085 BQXFSRDTONCZCK-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2ccccc2n1 5704684 FDLFJKXGUXDSEH-UHFFFAOYSA-N 388.254 4.252 0 40 GIAB CC(C)(C)C(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 5836765 SVGVHCAAMQTZDI-QGZVFWFLSA-N 399.878 4.069 0 40 GIAB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(C)o1 6323706 LCMBELAISMIYNB-RGVLZGJSSA-N 388.265 4.285 0 40 GIAB CC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)o2)cc1 6363666 LIEUMJHIWFYDJH-DEDYPNTBSA-N 386.407 4.242 0 40 GIAB CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C1CCCCC1 6532148 UTPHEKUTQSIZNH-UHFFFAOYSA-N 384.549 4.087 0 40 GIAB CSc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 6911459 WVZDIIDXLXDRBG-UHFFFAOYSA-N 380.435 4.390 0 40 GIAB Cc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2N2CCOCC2)cc1 7103700 FDJNZOVYNBCXIF-VMPITWQZSA-N 392.528 4.218 0 40 GIAB CCOc1ccc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1Br 7342654 SREPWQSSCNGEMP-WQLSENKSSA-N 399.266 4.011 0 40 GIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(C)s1 7827299 HBXNVQBIYYWCHO-JOCHJYFZSA-N 392.480 4.168 0 40 GIAB CCc1nc(NC(=O)c2sc(-c3ccccc3)nc2C)sc1C(=O)OC 7996147 HOAYCPMLURVKBB-UHFFFAOYSA-N 387.486 4.176 0 40 GIAB Cc1ccccc1OCCCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21 8046706 LGZRYOXALAMNLJ-UHFFFAOYSA-N 387.863 4.054 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)Nc3cccc(F)c3)ccc2c1 8075870 ZBUBWIHGKIWWRC-OAHLLOKOSA-N 394.446 4.188 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)on1 8316293 YSMITHLKGUKIDI-UHFFFAOYSA-N 392.868 4.406 0 40 GIAB O=C(Nc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1)c1ccccc1Cl 8747466 XRMKASBQBCEGLW-IBGZPJMESA-N 377.831 4.446 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)c3cccc(C)c3)cc2c1 9159121 IIIZAVUBSVWJDQ-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCc1sc(-c2nnc(CSc3nnc4n3CCCCC4)o2)cc1C 9595524 SDUOQEAXJLLFSG-UHFFFAOYSA-N 375.523 4.279 0 40 GIAB COc1cccc(-c2nnc3sc(-c4cccc(Br)c4)nn23)c1 10311648 BTGARTWQZROBER-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 12527328 URPMMKBQOAWAEX-GOSISDBHSA-N 399.498 4.194 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3coc(-c4ccccc4)n3)CC2)c(F)c1 12543569 CIAZBSNXMXSKKU-UHFFFAOYSA-N 379.435 4.006 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 12622620 RTRUFMLGFFXCDB-JCGVRSQUSA-N 397.899 4.092 0 40 GIAB COc1ccc(CCNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1OC 12784942 ZAKQOOIAQPZMCF-UHFFFAOYSA-N 385.504 4.129 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 12905494 WDAIIWBVGYHRAF-HNNXBMFYSA-N 388.464 4.230 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)CNC(=O)c2ccc(F)cc2)cc1 12938675 KOYZKNLYYXTZAL-UHFFFAOYSA-N 378.403 4.295 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccccc2Br)cc(OC)c1OC 13141627 QRTKSGOUHUPYAR-CMDGGOBGSA-N 393.233 4.094 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)c1 13228248 NZBKORLNRZNAOU-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB O=C(Nc1cccc([C@H]2NC(=O)c3ccccc3N2)c1)c1ccc(Cl)cc1 14095080 VSSGESNKBQTULV-LJQANCHMSA-N 377.831 4.446 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(-c2ccccc2)nc2ccccc12 14266100 WNBZMYKFZVFOBK-UHFFFAOYSA-N 380.407 4.324 0 40 GIAB COc1ccc([C@H](CNC(=S)Nc2ccc(F)cc2F)N2CCCC2)cc1 16315648 PHMNSPBKLWJHCY-IBGZPJMESA-N 391.487 4.097 0 40 GIAB CCOC(=O)[C@H]1CCCN(Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)C1 16695718 LSLFUYBBYJAPSU-GAJHUEQPSA-N 399.462 4.209 0 40 GIAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1C 16757339 RTMAOLVFWGTOMO-UHFFFAOYSA-N 388.468 4.090 0 40 GIAB CCOc1ccc(C(=O)NCC2(c3ccc(C)cc3)CCOCC2)cc1OCC 16970641 VBVSZNYEGHHTKF-UHFFFAOYSA-N 397.515 4.271 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)Nc1cccc(Cl)c1 18172331 PWPSHQHJQOXNLW-UHFFFAOYSA-N 396.672 4.171 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)C3(c4ccccc4F)CCCC3)o2)s1 19217893 JNGXEDGENWBQAC-UHFFFAOYSA-N 385.464 4.374 0 40 GIAB COc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C)sc4c3)c(=O)[nH]2)cc1 19286592 VPLVTHIOGDPANN-UHFFFAOYSA-N 391.452 4.221 0 40 GIAB O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(F)cc2)CC1)C1CCC1 19400826 DDROFRCJUZCVPF-QFIPXVFZSA-N 381.495 4.090 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@@H](C)Cn2cnc3ccccc32)c1 19457708 FUTNVMGBVUQSFZ-JXFKEZNVSA-N 393.487 4.053 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3F)CC[C@H]21 19499202 YZCGPSDKAPRZDI-KCZVDYSFSA-N 384.470 4.191 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 19531438 LINIVIFYIFYCQL-CYBMUJFWSA-N 382.382 4.053 0 40 GIAB CCN(C(=O)c1cc2ccc(F)cc2[nH]1)[C@@H]1CN(C(C)=O)C2(CCCCC2)C1 19704191 AUAVXKZICHMAEU-SFHVURJKSA-N 385.483 4.093 0 40 GIAB COc1cccc(CCNc2cc([C@@H](C)Cn3nc(C)c(C)c3C)nc(C)n2)c1 19717905 SFSJHAMIKOMDQZ-HNNXBMFYSA-N 393.535 4.374 0 40 GIAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1cccc2ccccc12 19937605 PFFHKWOLXCEYHQ-UHFFFAOYSA-N 389.842 4.425 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)c2c1 20380893 DSPIOSKPGHKYQD-UHFFFAOYSA-N 396.512 4.457 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 20494288 CVJOIVRFZKWWKH-NFBKMPQASA-N 385.596 4.303 0 40 GIAB CN(Cc1ccccc1)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 20680586 YSUKDZABYDQNAN-UHFFFAOYSA-N 379.460 4.423 0 40 GIAB O=C(CCc1ccccc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605103 QDZINGWOHKFMAS-UHFFFAOYSA-N 391.540 4.087 0 40 GIAB c1ccc(-c2noc(CN3CCN(Cc4cccc5ccccc45)CC3)n2)cc1 22803528 ZHKWDBHJPLABPW-UHFFFAOYSA-N 384.483 4.208 0 40 GIAB COc1ccc(-c2n[nH]cc2-c2nc(-c3ccc(C)c(C)c3)no2)cc1OC 23126976 GVBYZUICPLRYCQ-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC(c2nnc(C3CC3)s2)CC1 23140783 YMUWWTIWVFANNX-UHFFFAOYSA-N 381.423 4.454 0 40 GIAB CNc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc12 23270568 MFXFECJOQYOACA-UHFFFAOYSA-N 388.880 4.064 0 40 GIAB CC(C)CC(=O)Nc1cc2c(cc1SC1CCCCC1)n(C)c(=O)n2C 28049202 MQTFSFKCSWHPKM-UHFFFAOYSA-N 375.538 4.286 0 40 GIAB COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3)C2)cc(OC)c1OC 28825556 YCASXFNYWCGUHU-QGZVFWFLSA-N 388.851 4.063 0 40 GIAB Cc1ccc(-n2nnnc2SCc2noc(-c3ccc(Cl)cc3)n2)c(C)c1 29256991 LWVAYENDRIVOQF-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB CC(C)Cc1nc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)no1 30795789 LTYBMLVZUKXGOR-UHFFFAOYSA-N 398.536 4.131 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2C(F)F)cc1 31781876 HOEKMAQIJPUHEJ-UHFFFAOYSA-N 375.400 4.365 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(Br)cc2)cc1OC 32895162 GWQRUTWCKHPICV-INIZCTEOSA-N 390.277 4.444 0 40 GIAB CCOc1cc(C(=O)N[C@H](C)c2cccc(F)c2)cc(Br)c1OC 32983546 WQKXPQPAKGRZEK-LLVKDONJSA-N 396.256 4.487 0 40 GIAB COc1ccc([C@@H](CNC(=O)C2(c3ccc(F)cc3)CCCC2)N(C)C)cc1 36750510 CYIMSVIQLINBGH-OAQYLSRUSA-N 384.495 4.065 0 40 GIAB C[C@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)C[C@H](C)O1 40073319 BSEGAPLBAYNURY-STQMWFEESA-N 393.409 4.018 0 40 GIAB O=C(Cc1csc(-c2ncccn2)n1)Nc1ccc(SC(F)F)cc1 47211072 FIIBLOZJJZAUSD-UHFFFAOYSA-N 378.429 4.096 0 40 GIAB COc1cc(CNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)ccc1O 47512624 JQASXDZYLJDFDY-UHFFFAOYSA-N 393.468 4.040 0 40 GIAB COc1ccc2c(C)cc(NC[C@H](c3ccccc3)N3CCOCC3)nc2c1 48354526 PAFIHCVVAURYKH-JOCHJYFZSA-N 377.488 4.037 0 40 GIAB Cc1nc(C2(NC(=O)CSc3nc4ccccc4s3)CCCCC2)no1 48355552 QVJXTVONOKAIGF-UHFFFAOYSA-N 388.518 4.056 0 40 GIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(Cc1ccncc1)C3 57122079 PZLGCFZKOHIUBQ-UHFFFAOYSA-N 398.462 4.439 0 40 GIAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccnn1C1CCCC1 57405657 VGBICOQAWBPTAC-NRFANRHFSA-N 380.517 4.377 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(-c2ccccc2)n1 57527220 CASMNYSLYGGZSG-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB Cc1sc(NC(=O)[C@H](C)OC[C@H]2CCCCO2)nc1-c1ccc(F)cc1 58024073 QHBYHIADJNEKQW-BLLLJJGKSA-N 378.469 4.170 0 40 GIAB CN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1-c1ccccc1 64815798 LERYYLKSIZRFGB-UHFFFAOYSA-N 383.451 4.499 0 40 GIAB O=c1c2ccccc2nc(SCC2(O)CCCCC2)n1Cc1ccccc1 65168860 LYYDOLCNWGATME-UHFFFAOYSA-N 380.513 4.232 0 40 GIAB O=S(=O)(c1ccc(N2CCC(c3ccc(O)cc3)CC2)cc1)C(F)(F)F 65589548 HMCVRSQHIHESEV-UHFFFAOYSA-N 385.407 4.070 0 40 GIAB Cc1cccc(NCCOc2ccc(Cl)cc2Br)c1C(N)=O 71818378 LGWYYRKZRGBSGN-UHFFFAOYSA-N 383.673 4.001 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N2CCC(Sc3ccccn3)CC2)cc1 72298003 LXQSTJVKGLWJFM-UHFFFAOYSA-N 398.528 4.227 0 40 GIAB COc1ccccc1-c1ccc(=O)n(CC(=O)c2ccc(Cl)cc2Cl)n1 72401958 JIIYFCKPNDFANW-UHFFFAOYSA-N 389.238 4.109 0 40 GIAB CN(Cc1csc(Br)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 89350823 PLIDRRPCBGINJM-UHFFFAOYSA-N 393.306 4.058 0 40 GIAB O=C(N[C@@H]1CCSc2c(F)cccc21)N1CCO[C@H](c2ccc(F)cc2)C1 89800203 PBPBFGXEAKWNNP-MSOLQXFVSA-N 390.455 4.285 0 40 GIAB Cc1cc([C@H](O)CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)o1 90613418 KVIUOPFJPUPUQI-QGZVFWFLSA-N 388.851 4.367 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)ccc1O 95477384 MSWWOVIGUOVXQM-GOSISDBHSA-N 385.420 4.150 0 40 GIAB COc1ccc(-n2nc3ccc4c(c3n2)[C@@H](c2ccco2)CC(=O)N4)cc1Cl 96118022 AMVIOEQPEUKBLR-GFCCVEGCSA-N 394.818 4.150 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccc(F)c(F)c2)S1 96231136 AAALQLSEUCKZOJ-MLGOLLRUSA-N 393.459 4.471 0 40 GIAB Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)CCc4ccccc4)CC3)n2n1 100159282 VVGVIQLDMJLSLU-BGYRXZFFSA-N 376.504 4.061 0 40 GIAB O=S(=O)(Nc1cccc(C2OCC3(CO2)C[C@@H]2C=C[C@@H]3C2)c1)c1ccccc1 100222595 XUNUMEKTXQORBN-DLCLTQFKSA-N 397.496 4.115 0 40 GIAB Cc1cc(C)c2s/c(=N\C(=O)c3ccc(Br)s3)n(C)c2c1 100823956 LXTAZXSDYFUDNV-ICFOKQHNSA-N 381.320 4.422 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1ccc(C)c(C)c1 219523860 IXKCUTIMUFOLAG-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccccc2OC)cc1Cl 219563484 FVVRPWRFHDEYJD-INIZCTEOSA-N 391.851 4.321 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1cccc(C)c1)S(C)(=O)=O 220507793 TWLIPUIITVSLNA-LJQANCHMSA-N 388.533 4.104 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 222655659 IVOXAPXSXFSLHK-QFIPXVFZSA-N 398.522 4.317 0 40 GIAB COc1cccc(OC)c1C(=O)N1c2ccc(Br)cc2C[C@H]1C 222956217 QIQOVTXUAPRFIE-LLVKDONJSA-N 376.250 4.058 0 40 GIAB C[C@@H](NC(=O)c1cc2c(ccc3ccccc32)o1)c1ccc(S(C)(=O)=O)cc1 223849735 KUTMDXOXGCFULU-CQSZACIVSA-N 393.464 4.481 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224096111 VZLRWYULSTUPNZ-HXUWFJFHSA-N 380.532 4.117 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)s1 224679123 WFSCKFBRDISQBH-AWEZNQCLSA-N 394.541 4.028 0 40 GIAB CCCc1ccc(OCCNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1 225194254 GCOOKQGIJNYJJK-SFHVURJKSA-N 381.516 4.480 0 40 GIAB Nc1cc(-c2ccc(C(=O)N3CCc4ccccc43)o2)ccc1Br 226304395 AXIZJCOFKJDDIW-UHFFFAOYSA-N 383.245 4.494 0 40 GIAB Cc1nc2cc(NC(=O)c3ccnc(OCC4CCOCC4)c3)ccc2s1 244942687 CVCWJICMALXURJ-UHFFFAOYSA-N 383.473 4.057 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3cccc4ccccc34)o2)cc1 408714084 IBPWZXJSGBVCKM-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB CN(Cc1ccccc1)C(=O)Cc1noc([C@H]2CC[C@@H]2c2ccc(F)cc2)n1 528179881 QBYLLDHPFZXSIT-MOPGFXCFSA-N 379.435 4.071 0 40 GIAB CCc1nn(C)c(CC)c1CNC(=O)CCCOc1cccc2ccccc12 535106716 LTHAINROMPXUSZ-UHFFFAOYSA-N 379.504 4.174 0 40 GIAB Cc1cc(O[C@H]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)nc(C)n1 585147496 WLROIEYZIBNKMH-IBGZPJMESA-N 399.922 4.239 0 40 GIAB CN(C(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)C1CCC(F)(F)CC1 606443004 LIWSOWCZKQMYQU-UHFFFAOYSA-N 378.444 4.395 0 40 GIAB O=C(O)c1cc2cc(CN3CCC(Cc4nc(C5CCC5)no4)CC3)ccc2o1 629373303 LWDCTOHQHHHAQI-UHFFFAOYSA-N 395.459 4.236 0 40 GIAB CC[C@@H](C)NC(=O)c1cccc(CNC(=O)N2CC3(CC=CC3)[C@H]2C(C)C)c1 645164323 XGAKDXVZSWGGHB-YLJYHZDGSA-N 383.536 4.101 0 40 GIAB C[C@H](NC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1nccn1C 663466738 BNAPQAIUFIZDSN-WRUITMHCSA-N 386.499 4.078 0 40 GIAB O=C(NCc1cccc(OCc2ccccn2)c1)c1cccc2cc(O)ccc12 1540950326 ZMGMMLDGHWPLDI-UHFFFAOYSA-N 384.435 4.449 0 40 GIAB O=C(NCCc1c(F)cc(O)cc1F)c1csc(-c2ccccc2Cl)n1 1652545357 DYLDHTLIJLNALD-UHFFFAOYSA-N 394.830 4.420 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCC[C@H](COc2ccncc2)C1 1775971395 ZWSQIPFVAFLLJO-INIZCTEOSA-N 379.485 4.136 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)cc1)c1ccc2ncsc2c1 1775979087 ZJWIBWYFKCWODL-KRWDZBQOSA-N 380.494 4.488 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@@]12CN(Cc1ccccc1Cl)CCO2 2037984201 UCFAZHYXTCEMTN-JOCHJYFZSA-N 384.907 4.128 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1 1361175 HKCYMJUBPKGQHI-UHFFFAOYSA-N 398.532 4.096 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2411297 LYMMTOHIPVYNAI-MOPGFXCFSA-N 391.475 4.028 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 3236882 BEGYDJDSNCPONN-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB O=C(CSc1ncnc2ccccc12)NCc1ccc(Cl)cc1Cl 3260463 LBXUTFGKISNTCJ-UHFFFAOYSA-N 378.284 4.345 0 40 GIAB CCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(C)=O)cc1OCC 3420191 UERQORYKHSLQNK-UHFFFAOYSA-N 391.851 4.358 0 40 GIAB O=[N+]([O-])C(=C1NCCN1)C(Sc1ccc2ccccc2c1)=C(Cl)Cl 4475648 BWYMNOLUMZIWQA-UHFFFAOYSA-N 382.272 4.217 0 40 GIAB CCCC[C@H](CC)CNC(=O)COCC(=O)Nc1cccc(Cl)c1Cl 4691474 DDRKKLLTUJXRFT-ZDUSSCGKSA-N 389.323 4.281 0 40 GIAB Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1 4857525 LGLBLVJLNIKFQR-UHFFFAOYSA-N 385.508 4.034 0 40 GIAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 5017806 ZTKLSLAGFJQKJY-XFBWCDHKSA-N 396.413 4.080 0 40 GIAB CCOC(=O)c1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1 5033182 ZBCPTIKUIHOZJZ-UHFFFAOYSA-N 384.395 4.405 0 40 GIAB CCCCCC(=O)Nc1ccc(C(=O)Cn2nnc(-c3ccccc3C)n2)cc1 5169508 ZGIGEQPUYGGVOM-UHFFFAOYSA-N 391.475 4.050 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)c(OC)c1 5255990 IYNZEWAOKSDKMG-NRFANRHFSA-N 377.444 4.142 0 40 GIAB CCCC[C@@H](CC)CN[C@H](CC(=O)Nc1ccccc1Br)C(=O)O 5258467 BUYLNWKMJRDLDH-CZUORRHYSA-N 399.329 4.037 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3nc4ccc(C)cc4s3)c2=O)c1 5269775 XIVOVNGTDKPJKY-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2CC)cc1OCC 5739515 ZHGBLRMWXWILCQ-UHFFFAOYSA-N 385.460 4.150 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 6402753 SCUKQZAKYFWHSU-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CSc1nc2ccc(NC(=O)C[C@H](NC(C)=O)c3ccccc3)cc2s1 6510398 CWBQTAZIGGOKJK-INIZCTEOSA-N 385.514 4.224 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1O 6868202 LGNZKGASUAWTPP-UHFFFAOYSA-N 377.396 4.288 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(F)c(Cl)c1 6890548 MXFCDECVWATIKW-UHFFFAOYSA-N 398.821 4.312 0 40 GIAB CCOc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cccc(O)c3)C[C@H]21 7570806 OYMDBNLUNMSBCM-OFNKIYASSA-N 387.439 4.428 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cc(C)ccc2C(C)C)CC1=O 7929359 SOGVCOFGKOFAAT-QGZVFWFLSA-N 381.472 4.476 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(F)cc3)o2)c1C 7964994 GZAXQBNNPXWYDE-UHFFFAOYSA-N 380.419 4.413 0 40 GIAB O=C(CSc1ncnc2sccc12)Nc1ccc2c(c1)OC1(CCCC1)O2 8130253 YQJYRNCTOQXRIP-UHFFFAOYSA-N 399.497 4.464 0 40 GIAB Cc1ccccc1N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 8191210 OABBYZQAGPEMFL-UHFFFAOYSA-N 386.499 4.021 0 40 GIAB CC(=O)Nc1cccc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 8231976 MGCIUOQDLKENIB-JOCHJYFZSA-N 398.466 4.235 0 40 GIAB O=c1[nH]c2ccccc2n1C1CCN(c2ccnc3cc(Cl)ccc23)CC1 8324344 CXGOUNWPNKKKKF-UHFFFAOYSA-N 378.863 4.373 0 40 GIAB CC(C)c1ccc(-c2noc(CSc3nnnn3Cc3cccs3)n2)cc1 8541901 HZFLHVFEYBYOCI-UHFFFAOYSA-N 398.517 4.249 0 40 GIAB Cc1nc2ccc(N3CCOCC3)cc2c(O)c1CN(CC(C)C)CC(C)C 8717439 HPZFEBUMRRBZOX-UHFFFAOYSA-N 385.552 4.199 0 40 GIAB CCCCOc1ccc(-c2nnc(Nc3ccc(N4CCOCC4)cc3)[nH]2)cc1 8904554 DXEGTJLXTFHQPN-UHFFFAOYSA-N 393.491 4.231 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2)c1ccccc1F 9028692 YDQJMAMVBBLVTD-UHFFFAOYSA-N 395.361 4.219 0 40 GIAB CCn1c(C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9699227 DHEGEWAOSXXSKY-UHFFFAOYSA-N 378.807 4.009 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1cccc(F)c1 9753750 RUBLRZZCPAIKNV-UHFFFAOYSA-N 384.451 4.328 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C)c1 10009679 OKMHFWNGVGOQCV-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1cccc(-n2nnnc2SCc2cccc(Br)c2)c1C 11623029 RWGRUNPDNRSKCB-UHFFFAOYSA-N 375.295 4.334 0 40 GIAB COc1ccc(-c2oc3ccccc3c(=O)c2OCCN2CCCCC2)cc1 12000406 NZWWOEFLANLHRB-UHFFFAOYSA-N 379.456 4.333 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 12296612 YLTOHZVDYJFKAP-MAUKXSAKSA-N 387.524 4.252 0 40 GIAB biogenic CSc1cccc(N2C[C@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1 12522318 UAHLEBBUDUBLFD-MRXNPFEDSA-N 395.528 4.000 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2cccc3cc(C)cnc23)cc1Cl 12526663 ZPTUECNXSAZKCD-UHFFFAOYSA-N 392.864 4.015 0 40 GIAB Fc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 12824196 YMCDBIBROLNCLN-UHFFFAOYSA-N 385.446 4.158 0 40 GIAB Cc1cnc(C(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cn1 13004382 BSSPAVSGHAIEQA-UHFFFAOYSA-N 389.278 4.232 0 40 GIAB O=S(=O)(Cc1ccccc1)NCc1ccc(OCc2ccc(F)cc2)cc1 13667893 PWPHDDDJPXODBY-UHFFFAOYSA-N 385.460 4.024 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C 15316303 AHCGLEGVAMKLQV-UHFFFAOYSA-N 379.254 4.131 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1 17077392 CEZVEPDPMYDOCW-JLHYYAGUSA-N 378.453 4.080 0 40 GIAB Cc1ccc(C(=O)N2CCC(c3nc(C)c(-c4ccncn4)s3)CC2)s1 19216874 PKXUWBAQHPVSCY-UHFFFAOYSA-N 384.530 4.298 0 40 GIAB COc1ccc(OC)c2[nH]c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc12 19552909 NTDACMFOOGYTRS-KRWDZBQOSA-N 390.443 4.039 0 40 GIAB Cc1cc(C(F)(F)F)c2c(C3CCN(Cc4ccncc4)CC3)noc2n1 19569133 SMVDKXSTRYJLAI-UHFFFAOYSA-N 376.382 4.325 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)c1cc(Br)ccc1Cl 20138463 WCHRSZRQAUUGEZ-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2C)c(Br)c1 20144429 ATMKXUXINBSVFQ-UHFFFAOYSA-N 392.249 4.090 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 20461394 ZWVNMFBNUUPIBY-NRFANRHFSA-N 380.488 4.336 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccccc4)o3)cc2c1C 21150182 VSMJVTMWNOCLTH-UHFFFAOYSA-N 392.484 4.243 0 40 GIAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(COCC(F)(F)F)cc1 22472111 CSHGHAYAWLQVFC-UHFFFAOYSA-N 379.382 4.013 0 40 GIAB CC(C)[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1 23080872 JLPSBBBRCYXVIO-IBGZPJMESA-N 377.488 4.348 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21NC[C@@H](c2cccs2)c2c1[nH]c1ccccc21 23486649 WZQNJUZWBFAWPF-NPMXOYFQSA-N 385.492 4.469 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)N1CCC[C@H](C(F)(F)F)C1 24184129 XTRZQTCUEDPUFP-ZDUSSCGKSA-N 379.382 4.248 0 40 GIAB C[C@@H]1CCN(C(=O)CN(C)Cc2ccc(F)cc2F)c2ccccc2S1 24960020 OOSKFGRFOHJROI-CQSZACIVSA-N 376.472 4.314 0 40 GIAB O=C(COc1cccc(Cl)c1)NC[C@H](c1cccs1)N1CCCCC1 27741183 PHDICRLWPZAMNI-QGZVFWFLSA-N 378.925 4.124 0 40 GIAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@@]32C(=O)Nc3c(Cl)cccc32)cc1 32070431 JTGHMJULPHVZOT-NRFANRHFSA-N 392.846 4.123 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 32848625 SUVJAURYCCQGMI-FZKQIMNGSA-N 390.409 4.194 0 40 GIAB COc1ccc(C)cc1NC(=O)CSCc1cc(=O)c2cc(C)ccc2[nH]1 33064004 ZKBQBLWCVBYZBB-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3nc(N)sc32)c1OCc1ccccc1 36354719 NBVLGZVGAWICJN-CQSZACIVSA-N 381.457 4.437 0 40 GIAB CCOC(=O)N1CCC(C(=O)Nc2ccccc2N(C)c2ccccc2)CC1 40114524 PHCFIWRWEIQDFV-UHFFFAOYSA-N 381.476 4.262 0 40 GIAB CC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40134003 KTDXRGOGVYGFJJ-WIYYLYMNSA-N 385.529 4.359 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)C1 45887493 QSLKMNRWGIISGD-CYBMUJFWSA-N 398.846 4.373 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(OCc2ccncc2)c1 48208411 LAUQCDIJZZMFGV-DYESRHJHSA-N 383.492 4.377 0 40 GIAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(Cc1ccco1)C3 54313270 LONDWDAFTACHML-UHFFFAOYSA-N 389.407 4.414 0 40 GIAB biogenic COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)cc1 55601688 FKPCNGXONDMJLI-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CN[C@@H](C)c1cccc2ccccc12 57435581 HCJAWUHXGKCRCD-INIZCTEOSA-N 376.456 4.306 0 40 GIAB COC(=O)CCCCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 57993959 VEMBCCWORASBPY-UHFFFAOYSA-N 376.456 4.283 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)COC4)sc2C)cc1OC 64396725 DLUHBHKOWBIRCF-UHFFFAOYSA-N 396.468 4.418 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 67801038 HJSATEFDDNYLES-UHFFFAOYSA-N 376.394 4.334 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(-c2cccs2)[nH]c1=O 69388165 PVLGVMMLHKZGQY-UHFFFAOYSA-N 380.347 4.254 0 40 GIAB CCCCc1noc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)n1 71889704 YDUCBMMMQKPEKH-KRWDZBQOSA-N 393.491 4.232 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3cc(CC4CCCCC4)n[nH]3)n2)cc1 72272639 ZPWBNEYSMLMSPF-UHFFFAOYSA-N 393.491 4.462 0 40 GIAB COc1cccc(C(=O)NC[C@](C)(O)c2ccc(-c3ccccc3)cc2)c1OC 77184159 WBGGOGQMFMMABN-DEOSSOPVSA-N 391.467 4.008 0 40 GIAB COc1ccccc1CC(=O)NC1(c2nc(-c3ccsc3)no2)CCCCC1 77197539 IDCCQULYLGFNQV-UHFFFAOYSA-N 397.500 4.325 0 40 GIAB COc1cc(CN(C)C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)ccc1O 89350915 CCXXAHBRQKIZBP-UHFFFAOYSA-N 389.883 4.318 0 40 GIAB COc1cc(C(=O)Nc2ccc(-c3nc[nH]n3)cc2)ccc1OC1CCCC1 95956519 LWEUSFUMEUCSHU-UHFFFAOYSA-N 378.432 4.054 0 40 GIAB CC(C)n1cnnc1CCNc1ncnc2scc(-c3ccc(F)cc3)c12 95960346 KRXSYNYEKMAKLA-UHFFFAOYSA-N 382.468 4.324 0 40 GIAB O=C(Nc1ccccc1Br)[C@@H]1CCCN1c1nc2ccccc2o1 96122576 JTBWUMYMNQIANT-HNNXBMFYSA-N 386.249 4.198 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)c2ccccc21 96242069 FVINKBALNRQRIN-LJQANCHMSA-N 382.548 4.093 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)o2)c(C)c1Cl 100894233 YDBJRQMQCZUWJL-BNGXUDDSSA-N 375.900 4.349 0 40 GIAB CCn1cc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC(C)C)n1 102224094 LVAJPOBAUKELCL-QZDDBKFASA-N 387.524 4.403 0 40 GIAB COc1cccc2cc(C(=O)N3CCS[C@@H](c4ccccc4)CC3)c(=O)oc12 211143413 QPFGNUIJAMVVQN-LJQANCHMSA-N 395.480 4.122 0 40 GIAB CC[C@@H](NC(=O)c1cc2ccccc2cc1OC)c1ccc(S(C)(=O)=O)cc1 219394949 MITUVKFWTCTLHI-HXUWFJFHSA-N 397.496 4.133 0 40 GIAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)N=C2S[C@@H](C)CN21 222599651 RBQBGYKQJXGKIV-RVHYNSKXSA-N 390.512 4.470 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 222934521 LNEJNHUEKNIGDX-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 222977486 HUQCGTGADBDEAA-RTWAWAEBSA-N 392.528 4.351 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)[nH]1 223885301 GJUKDBXWUDQHOK-SFTDATJTSA-N 391.544 4.270 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224125374 IMVXCOFYQXRDTE-QFIPXVFZSA-N 396.531 4.132 0 40 GIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)Cc2c(F)cccc2Cl)cc1 224182177 XAZXKNPTAKSQJM-UHFFFAOYSA-N 399.915 4.275 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccc1CN1CCCC1 224788468 MAXKERHAHKVGSX-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225072517 HBQIILVPIMVDNG-NRFANRHFSA-N 398.572 4.253 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)CSCc3ccc(F)cc3)ccc21 225106295 OCQSTZSVZKJGCY-UHFFFAOYSA-N 376.478 4.094 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225246910 JBGUTBJWVPOJEA-ROUUACIJSA-N 384.495 4.009 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(F)cc2)cc1 225278626 CCVMCGZQZUOXMC-MOSHPQCFSA-N 394.471 4.283 0 40 GIAB O=C(Cc1ccc(NC(=O)CCc2cccc(Cl)c2)cc1)NCC(F)(F)F 225619918 KTEHFDLYNBRCFJ-UHFFFAOYSA-N 398.812 4.132 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1 225790239 HULPIDCZQBBFNU-MRXNPFEDSA-N 386.517 4.152 0 40 GIAB CC1(C)[C@H](NC(=O)c2ccccn2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257258696 KVCSBAMEZVNYOT-PTAIDSQPSA-N 376.500 4.394 0 40 GIAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 408628820 BQRCUWJPFLECIC-CYBMUJFWSA-N 386.517 4.403 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 409089383 NIHKZALFFNDRAK-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB O=C(NC(Cc1ccccc1)Cc1ccccc1)N[C@H](CO)c1ccc(F)cc1 554515197 GVIQQTFMPIKKTF-HSZRJFAPSA-N 392.474 4.012 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC(c2cccc(Nc3nccs3)n2)CC1 585262633 LFLRVGNBARWNRI-UHFFFAOYSA-N 396.491 4.370 0 40 GIAB O=C(O)C[C@H](Cc1ccc(OCc2ccccc2)cc1)NCc1ccccc1 725327942 ZKXZPYDGTCNYJT-QFIPXVFZSA-N 375.468 4.441 0 40 GIAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1 712653 KTKROEZNXTXIOY-SFTDATJTSA-N 394.467 4.030 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c1 929302 FJVRJHBPXFUZIF-LHSJRXKWSA-N 399.516 4.039 0 40 GIAB COc1ccc([C@@H]2NCC[C@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 1293556 ADRGNPCYQFCFPB-UKILVPOCSA-N 384.479 4.214 0 40 GIAB biogenic CC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(C)cc4)n3)ccc21 1365427 YOUKLXRLVYHCLC-UHFFFAOYSA-N 377.469 4.280 0 40 GIAB CCCCN(CCCC)C[C@H](O)c1ccc(I)cc1 1700089 NDHXEFIQAXGTIR-INIZCTEOSA-N 375.294 4.227 0 40 GIAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 1858842 VVTIZXFWQGQWOM-UHFFFAOYSA-N 379.932 4.163 0 40 GIAB Cc1nc(NC[C@H]2COc3ccccc3O2)c2c3c(sc2n1)C[C@@H](C)CC3 3342293 FNUUONPKTUYZRT-JSGCOSHPSA-N 381.501 4.376 0 40 GIAB C[C@@H](Oc1ccc(Cl)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3426999 RNGRFPUWOQQXJK-CYBMUJFWSA-N 383.831 4.306 0 40 GIAB COc1ccc(NC[C@@H](O)COc2ccc(OCc3ccccc3)cc2)cc1 4139830 JXDOZDSEEVLXST-HXUWFJFHSA-N 379.456 4.126 0 40 GIAB O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)Nc1ccc(Cl)cc1 4164116 MKHWSMGVTPOTRG-UHFFFAOYSA-N 395.875 4.176 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccc2c(c1)OCO2 4305536 QVAOMRWHPZPKRZ-SFHVURJKSA-N 392.480 4.011 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1 4386808 MJUVQNUEKAWLEB-UHFFFAOYSA-N 379.847 4.304 0 40 GIAB O=c1c(Cl)c(Nc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2 4835089 OKUOCPUOQMNGEV-UHFFFAOYSA-N 399.878 4.294 0 40 GIAB CCN(CC)P(=NC(=S)N1CCCC1)(c1ccccc1)N(CC)CC 5259390 ISRFOTNYSHGFTN-UHFFFAOYSA-N 380.542 4.407 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 6650707 NVLCDLZPVFUHAX-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1nccs1 6937480 PFOCCBQMMJXSJT-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1Cl 6988657 KXNZIPVZFJNART-UHFFFAOYSA-N 379.243 4.381 0 40 GIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(-c2ccccc2)[nH]n1 7118735 XLXPFCKUUPJWHD-UHFFFAOYSA-N 394.906 4.125 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Nc2ccc(N3CCCCCC3)cc2)cc1 7286164 VHFUOKQNEQFORZ-GOSISDBHSA-N 381.520 4.192 0 40 GIAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 7763717 YECGMIHOKMVKHM-UHFFFAOYSA-N 398.557 4.401 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 8156528 PSNSVFBNWKECML-IBGZPJMESA-N 395.890 4.161 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)n2)cc1 9154380 OKZMXJYQGVOTCD-MRXNPFEDSA-N 397.525 4.423 0 40 GIAB Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1Br 9376014 RHEZHQBAOJPQMR-SNVBAGLBSA-N 391.290 4.443 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC[C@H]1c1nc2ccccc2[nH]1 11585286 MKQGVJFFSDFVLE-KRWDZBQOSA-N 376.485 4.469 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c2c3c(c(=O)oc2c1)CCCC3 11692235 OYGUJLIEXIRPHU-FRQCXROJSA-N 397.515 4.300 0 40 GIAB COc1ccccc1C1(O)CCN(Cc2ccnc3ccc(Cl)cc23)CC1 12292919 IRZKLRYFGNQJBW-UHFFFAOYSA-N 382.891 4.380 0 40 GIAB COc1ccc(C(=O)c2c(N)c(-c3nc4ccccc4[nH]3)c3ccccn23)cc1 12374432 CFIZEFYOFMGWTQ-UHFFFAOYSA-N 382.423 4.304 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1csc(-c2ccccn2)n1 12476720 UFEYPQVARYTIHE-UHFFFAOYSA-N 390.468 4.365 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(OC)cc2OC)cc1 13002038 NGSXQECCMSOVQH-OQHXPNFOSA-N 381.472 4.479 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccccc1 13608543 AELMSXMBCITBFG-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1 13728652 LLRAWZKBZRWSLC-NRFANRHFSA-N 396.494 4.267 0 40 GIAB O=C(CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cccs1 13986956 LZAZMLHTQDTHFM-INIZCTEOSA-N 385.485 4.236 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCC[C@@H](C)C1 14128620 LHVGPQMULFDKFP-CYBMUJFWSA-N 390.505 4.164 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 14195472 QXRZAKRADPNJMG-UHFFFAOYSA-N 392.330 4.371 0 40 GIAB O=C(Cc1cnn(-c2ccccc2)c1)Nc1nc(-c2cc(F)ccc2F)cs1 14899386 XAXICWIXXHYZRA-UHFFFAOYSA-N 396.422 4.455 0 40 GIAB O=C1CC[C@@H](CCNCc2cccnc2)N1CC1(c2ccccc2)CCCC1 14990125 SFCIQUKMDZUFDD-QFIPXVFZSA-N 377.532 4.064 0 40 GIAB Cc1cc(C)cc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)c1 15828671 GQCZMALITYORDP-UHFFFAOYSA-N 393.258 4.005 0 40 GIAB CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 16127029 FZDGEHOQAHJSBL-UHFFFAOYSA-N 389.395 4.304 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)[C@H]1CC=CCC1 19017453 BLVPXYHJDRSFBB-IITNATTFSA-N 398.522 4.268 0 40 GIAB O=C(CCc1ccccc1)N1CCC[C@H](n2c(=O)oc3ccc(Cl)cc32)C1 19370746 XHCGLVPSUGXCLR-KRWDZBQOSA-N 384.863 4.044 0 40 GIAB C[C@@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1 20567332 UYBMMSJKSCXYOE-INIZCTEOSA-N 392.528 4.095 0 40 GIAB CC(C)c1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O 22389693 MNJOALCFBAWXOY-UHFFFAOYSA-N 398.887 4.007 0 40 GIAB CCc1ccc(N2C[C@@](O)(c3ccc(OC)cc3F)[N+]3=C2CCCCC3)cc1 22408590 ITUZFHUTFLQFRC-HSZRJFAPSA-N 383.487 4.047 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1occc1COc1ccccc1 23039347 IFMHVWFDWHKEBA-UHFFFAOYSA-N 392.455 4.186 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCc4ccccc4C3)n2)cc1 23391520 PFKMEWLRHDUIKL-UHFFFAOYSA-N 375.472 4.378 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)C2CC2)CC1 25879036 QLHFTRXEHBLNCA-QFIPXVFZSA-N 376.500 4.115 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccccc2Cl)N2CCCCC2)cc1 27581552 CWACDFNRGZQZEL-FQEVSTJZSA-N 386.923 4.371 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cnn(Cc2ccc(Br)cc2)c1 27921191 GVLKDWJJMXBGOR-DHZHZOJOSA-N 382.261 4.346 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2)cc1OC 27923120 TVRDBQYIAQFZTM-UHFFFAOYSA-N 387.439 4.354 0 40 GIAB Cc1cc(OCC(=O)N(C)Cc2nc(-c3cccs3)no2)cc(C)c1Cl 28188729 MKUJHOHQSWCDQB-UHFFFAOYSA-N 391.880 4.106 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 29046345 MYZIOPSIBREVEA-UHFFFAOYSA-N 375.368 4.011 0 40 GIAB Cc1ccc(-n2ncc3c2N=C(O)C[C@]32C(=O)N(C)c3ccc(C)cc32)c(C)c1 32095433 NMCJEKZYQLZEEP-HSZRJFAPSA-N 386.455 4.052 0 40 GIAB NC(=O)N[C@H](CC(=O)NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1 32468604 UMOFGYWFKRJBTA-LJQANCHMSA-N 399.922 4.068 0 40 GIAB Cc1ccc([C@H]2CCCN2C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 32754165 MBIYYOUPASTVLO-NHCUHLMSSA-N 378.472 4.090 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(NC(=O)c2cccnc2)c1 32827234 KYNDOEVUZDKORV-UHFFFAOYSA-N 397.837 4.399 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1Cl 32988578 GBGSVFYADWNWPT-MRXNPFEDSA-N 386.801 4.271 0 40 GIAB COc1cccc(CN(C)C(=O)[C@H](C)Sc2ccc(Cl)cc2)c1OC 33024074 RXRLRPOZMTYKNM-ZDUSSCGKSA-N 379.909 4.496 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2c(C)c(-c3ccc(C)cc3)nn21 35684377 RGWYWJCBHDIOBF-KRWDZBQOSA-N 390.443 4.347 0 40 GIAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)c1cc(Br)ccc1Cl 36393964 MDGOOEJHOOZLJL-UHFFFAOYSA-N 395.562 4.062 0 40 GIAB CC1=NN(c2ccc(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)cc2)CC1 40131367 MZAZDJMIIYBFGW-UHFFFAOYSA-N 387.487 4.005 0 40 GIAB O=C(O)CC1(CNC(=O)CCn2ccc3ccc(Cl)cc32)CCCCC1 40268073 ZDEIVPLVSYNOIK-UHFFFAOYSA-N 376.884 4.226 0 40 GIAB C[C@H](NC(=O)Nc1cc(Br)ccc1Br)c1ccccn1 44078600 PMQHUGHVWJXTEN-VIFPVBQESA-N 399.086 4.489 0 40 GIAB CNC(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1 44087702 XSKVOMWSIXMTGY-UHFFFAOYSA-N 391.418 4.396 0 40 GIAB Cc1sc2nc(SCc3cccnc3)n(Cc3ccccn3)c(=O)c2c1C 47170326 VABOISLRTYQXTL-UHFFFAOYSA-N 394.525 4.205 0 40 GIAB Cc1cc(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)n(C)n1 47489581 HUZBOFSYWABBIX-UHFFFAOYSA-N 380.395 4.052 0 40 GIAB CN(Cc1ccc2ccccc2c1)C(=O)c1ccc2c(O)[nH]c(=S)nc2c1 47932375 OWVSPFAIQCFWLK-UHFFFAOYSA-N 375.453 4.423 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1 49590059 IAPREJTWRFEHFS-GOSISDBHSA-N 386.293 4.381 0 40 GIAB COc1ccc(CSc2nnc3n2CCCCC3)c(Br)c1OC 54913359 FEVYKCGYBSUCND-UHFFFAOYSA-N 398.326 4.077 0 40 GIAB Cn1cccc1[C@H]1CCCN1Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 58175505 IMDYXAKDCPAWLT-GOSISDBHSA-N 390.512 4.327 0 40 GIAB Cc1ccc(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c(C)c1 67285240 BLQZPMYSKBZGPB-UHFFFAOYSA-N 389.528 4.401 0 40 GIAB COc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2nccs2)c1 67296018 WTQDHYXJQRNLEJ-QOCHGBHMSA-N 377.425 4.383 0 40 GIAB COc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccncc3)CC2)n1 72349174 DHMMVAXAQZVIOA-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)Cc2ccccc2)n1 72376886 IFQWRHLKCLCHMY-FQEVSTJZSA-N 390.462 4.161 0 40 GIAB CCOc1cc(S(=O)(=O)N(CC)c2cccc(C)c2)ccc1Br 72414373 SIQYJOYDVIGEFC-UHFFFAOYSA-N 398.322 4.371 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1 96119581 DNDJRBZPSZFHHF-UHFFFAOYSA-N 399.454 4.191 0 40 GIAB C[C@H](Oc1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1)C(=O)c1ccccc1 100838882 VSUVSGHYAZPWNA-VAKZPMALSA-N 391.467 4.262 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 102593139 KSUYVLNTVZMCSG-LSOMNZGLSA-N 395.842 4.095 0 40 GIAB C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@H](c3ccc(F)cc3)N12 103151017 HLGXDODNHZTHQC-VLTRTOGNSA-N 392.215 4.005 0 40 GIAB CCN(c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)CC 222393223 NRBDCTNISSHKPC-UHFFFAOYSA-N 380.897 4.077 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 222444889 NXQOWOKBRNIDIO-IBGZPJMESA-N 398.572 4.008 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)Cc4cccs4)cc32)cc1 222958732 AEVTVYYOCXVVPL-UHFFFAOYSA-N 392.480 4.141 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 224374648 UWWXWOJEGRADLP-ROUUACIJSA-N 385.504 4.478 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225092569 FAHICYPFDWUHHR-VQTJNVASSA-N 380.532 4.178 0 40 GIAB O=C(N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1)C(F)(F)F 225254559 MJCZJMWWRSJVTN-KPKJPENVSA-N 389.399 4.462 0 40 GIAB O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCN(c2ccccc2)CC1 225258436 KWQIJORTJDBFTE-UHFFFAOYSA-N 382.467 4.192 0 40 GIAB O=C(c1cncs1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257226571 FLFCROJBGYKTLY-AWEZNQCLSA-N 387.892 4.395 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)cn1 257305332 SPLSHPMIGBGVOA-GOSISDBHSA-N 397.862 4.300 0 40 GIAB CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)c2cnc3ccccc3c2)n1 257329901 XLYWVRHAKQGGHF-OAQYLSRUSA-N 388.515 4.323 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1 408591962 MQCBICLKOIMISV-UHFFFAOYSA-N 393.534 4.083 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408603341 GLQVENYAJURFNN-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)cc1C 408656086 HGBZAHBNBFWQOV-DJSIVUHMSA-N 377.440 4.232 0 40 GIAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1O 408802298 YXWISDPELPAFJU-UHFFFAOYSA-N 375.857 4.126 0 40 GIAB Cc1cc(C)c(OCC(=O)N2N=C3CCCCC[C@@H]3[C@]2(O)C(F)(F)F)c(C)c1 408957002 SCHQVFMBJNMIOC-KXBFYZLASA-N 398.425 4.020 0 40 GIAB Nc1c2c(nc3c1cnn3-c1ccccc1)C[C@H](c1cc(F)cc(F)c1)CC2=O 584906171 DAPUHFRMMMWOLM-ZDUSSCGKSA-N 390.393 4.194 0 40 GIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N(C)Cc2c(F)cccc2Cl)CC1=O 612743413 PMUBLZRGASJYMU-ZBFHGGJFSA-N 388.870 4.047 0 40 GIAB COc1ccc(CNC(=O)N2CC3(CC=CC3)[C@@H]2C(C)C)cc1OC(F)F 645157208 NHGQLNVVVOVPGH-KRWDZBQOSA-N 380.435 4.183 0 40 GIAB C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(=O)c1cccn1Cc1ccccc1 673311767 PWQCJCBSYLNPKK-QGZVFWFLSA-N 389.503 4.003 0 40 GIAB O=c1c2ccc(F)cc2ncn1CC1CCN(Cc2cccc(Cl)c2)CC1 1888940408 BISKBWOUDCUDOR-UHFFFAOYSA-N 385.870 4.101 0 40 GIAB Brc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)cc1 641672 WUOUDLQKHHTUOE-UHFFFAOYSA-N 387.262 4.194 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 660125 QNTREQDDPJBTED-OPAMFIHVSA-N 382.529 4.032 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)N(c2ccccc2)C1 2291057 JFESBNYPQDBKIM-NSHDSACASA-N 382.769 4.350 0 40 GIAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)/C=C/c1ccc(OC)c(OC)c1 2445507 RSZOJAYHWCLQFN-ZRDIBKRKSA-N 394.427 4.014 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1 2660531 MWPCXJCTPBTOTL-SFHVURJKSA-N 386.517 4.217 0 40 GIAB Cc1ccc2c(c1)s/c(=N/C(=O)COc1ccc(Cl)cc1Cl)n2C 4059173 MSKRRLUCALXHNO-LVZFUZTISA-N 381.284 4.361 0 40 GIAB Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(C3CCCC3)C2=O)cc1 4738796 ODWHAFVTMBJMOV-HXUWFJFHSA-N 391.471 4.104 0 40 GIAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1 4784229 WZLASGZMYAWJAC-VWLOTQADSA-N 385.463 4.256 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccc(Cl)c1 5478325 VBVDBZJBXPVXJG-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB COc1cccc(-c2nnc(SC[C@@H]3CCCCO3)n2Cc2ccco2)c1 5877855 UVGSKXOBHQGKOH-SFHVURJKSA-N 385.489 4.256 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O 6641552 WLYPXGJJPXLUDC-FRKPEAEDSA-N 393.823 4.430 0 40 GIAB CC(C)[C@H](NC(=O)c1cnc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 6789651 MXMZSONKYNOVFY-INIZCTEOSA-N 381.259 4.287 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)c1ccc2c(c1)CCC2 7235674 PARGZIDJMHENTB-CYBMUJFWSA-N 381.476 4.473 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(CC)c1 7428334 QJUIDHXFZCPXKJ-UHFFFAOYSA-N 389.498 4.441 0 40 GIAB COCCNc1oc2c(c1-c1cccc(OC)c1OC)c(=O)oc1ccccc12 7636151 OUYRMHOQJACUMM-UHFFFAOYSA-N 395.411 4.282 0 40 GIAB biogenic Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)cc1Cl 7927212 FELIRBNNCWTAIC-MRXNPFEDSA-N 378.925 4.330 0 40 GIAB COCc1c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)oc2ccccc12 7973403 OMFYXFHFGDDTPH-NSHDSACASA-N 398.484 4.117 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1F 8131258 IKAAOBXCDSEXGN-GFCCVEGCSA-N 395.272 4.056 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)cc1 8447115 JDFXYNYCFLGWSQ-QFIPXVFZSA-N 387.435 4.435 0 40 GIAB COc1ccc(N2C(=O)[C@H]3CS[C@H](c4ccc(Cl)cc4)N3C2=S)cc1 8487513 BGRCSBGTEFCFIG-NVXWUHKLSA-N 390.917 4.096 0 40 GIAB Cc1cc2nc(N(Cc3cccnc3)C(=O)c3cc(C)n(C)n3)sc2cc1C 9001913 KWMKFZSBVJLQIP-UHFFFAOYSA-N 391.500 4.197 0 40 GIAB CCC(C)(C)c1nnc(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1 9095510 RRCURVNALJXLGA-UHFFFAOYSA-N 396.900 4.098 0 40 GIAB O=C(NC[C@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccc(Cl)c1 9101399 KWJNHONGCBWMND-ZDUSSCGKSA-N 399.661 4.402 0 40 GIAB Cn1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c2ccccc21 9884620 UUXLNNIPTLKKOZ-IBGZPJMESA-N 376.456 4.317 0 40 GIAB Clc1cc2c(cc1CN1CCC(c3[nH]ncc3-c3ccncc3)CC1)OCO2 12115967 KSHMRMAUPXKCDZ-UHFFFAOYSA-N 396.878 4.233 0 40 GIAB CC(C)c1cc(C(=O)N2CCCCC[C@H]2c2cc(C(F)(F)F)nn2C)no1 12119648 VCCXSGVRDSLAIG-ZDUSSCGKSA-N 384.402 4.308 0 40 GIAB O=C(C1CCCC1)N1CCC2(CC1)C[C@]1(CO2)Nc2ccccc2-n2cccc21 12120932 OVQCIBIDRVCNQX-XMMPIXPASA-N 391.515 4.070 0 40 GIAB COc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)on2)cc1 12371012 MIQIEGDTNJJFER-UHFFFAOYSA-N 395.846 4.457 0 40 GIAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3cccc(Cl)c3)no2)[nH]1 12414992 HNOSQVSPTOQOKC-UHFFFAOYSA-N 396.859 4.433 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3c(F)cccc3Cl)no2)cc1OC 12638665 LEBOCEMXEAEVOP-UHFFFAOYSA-N 390.798 4.081 0 40 GIAB Cc1ccc(NC(=O)CSc2cnc3ccccc3n2)c(Br)c1 12761483 KOVSXCQZPPANGM-UHFFFAOYSA-N 388.290 4.432 0 40 GIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccsc1 12771352 QPMWZFWGRGFELI-UHFFFAOYSA-N 390.508 4.468 0 40 GIAB O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCSc2ccc(Cl)cc21 12866857 FIYVNDZWRGQSRQ-HNNXBMFYSA-N 394.949 4.265 0 40 GIAB COc1ccccc1C(=O)Nc1ccnn1Cc1cc(Br)cs1 12901022 NCXFKKQAEXMZPB-UHFFFAOYSA-N 392.278 4.016 0 40 GIAB O=C(NCCC1=CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13680292 VOGRZGBJVGKXFV-UHFFFAOYSA-N 390.530 4.169 0 40 GIAB c1ccc(-c2nc3c4c5c(sc4nc(NC[C@@H]4CCCO4)n3n2)CCC5)cc1 13685635 WDMDGCWYCVHJRC-AWEZNQCLSA-N 391.500 4.086 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)NCCOc2ccc3ccccc3c2)c1 16142141 OQEXCGDWYFKWQT-XYOKQWHBSA-N 377.440 4.065 0 40 GIAB COc1ccc(CN(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 16341252 UHXKJHBKQZAWLB-UHFFFAOYSA-N 388.265 4.140 0 40 GIAB O=C(Nc1nnc(COc2ccccc2)s1)c1cccc(Br)c1 17044286 CXWLFBQOKAAQRC-UHFFFAOYSA-N 390.262 4.132 0 40 GIAB O=C(c1cccs1)N1C[C@@H]2CCCCN(Cc3ccc(F)c(F)c3)[C@@H]2C1 19342905 FXLDVYDIPAEPEY-MAUKXSAKSA-N 376.472 4.153 0 40 GIAB COc1cccc(CN2CCC([C@@H](NC(=O)CC(C)C)c3ccccn3)CC2)c1 19446692 ZNYUIXOYHNTDNP-XMMPIXPASA-N 395.547 4.206 0 40 GIAB Cc1sc2ncnc(NCCN3CCOCC3)c2c1-c1ccc(Cl)cc1 20449481 GRQRTDJUCJSMER-UHFFFAOYSA-N 388.924 4.064 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCc2ccccc2-n2ccnc2C)c1 20489221 XCMULSUUJKEJAY-UHFFFAOYSA-N 379.529 4.347 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CSC(=S)N3CCCC3)c2)cs1 21115333 HOUJMUSAMYYEQV-UHFFFAOYSA-N 377.560 4.171 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C)c1 22010535 NTJASDFHRORHMD-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB C[S@@](=O)c1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1 22387620 XBBDPQVAZATYHO-QUGAMOGWSA-N 384.526 4.401 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)CSCc1cccc(Cl)c1 22535262 VZWAHKUPEGDKST-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1Cl 23039748 XSLRAGDIUHMHEV-UHFFFAOYSA-N 392.330 4.140 0 40 GIAB Cc1ccc(-n2ncc3c(C(C)C)nnc(SCC(=O)NC(C)C)c32)cc1C 23137831 WGJGPHMPVQYBKX-UHFFFAOYSA-N 397.548 4.172 0 40 GIAB CC(C)CNc1nn(CN2CCN(c3ccccc3Cl)CC2)c(=S)s1 24765383 SLIWBVUCTLWVRU-UHFFFAOYSA-N 398.001 4.175 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1nc(CN2CCCC2)cs1 24842854 CWEXSQHUSJRVBP-UHFFFAOYSA-N 384.530 4.423 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)NCC1(c2ccccc2)CCCCC1 25251141 RWPQBVKLHGHDPY-UHFFFAOYSA-N 390.527 4.374 0 40 GIAB Cc1ccc(C)c(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 25286978 NJBISVCLHVRPFZ-UHFFFAOYSA-N 395.528 4.421 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Oc1ccccc1C(C)C 25651559 HCHJVQQKNGRTSW-UHFFFAOYSA-N 385.279 4.349 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ncc(Br)s1 27975871 LPWWCGQKXYZDJV-ZDUSSCGKSA-N 381.295 4.190 0 40 GIAB COc1ccccc1C(=O)c1c(N)c(C(=O)Nc2cccc(C)c2)c2ccccn12 28047611 HQRUNXBOZXOURI-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB O=c1c2ccccc2cnn1CN1CCc2sccc2[C@H]1c1cccs1 28891491 JKICOQVSPNJPLO-IBGZPJMESA-N 379.510 4.125 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)[C@@H]1CCc2ccccc21 29484730 CKGUJPRVWLZXFV-HSZRJFAPSA-N 399.494 4.497 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H]3c3cc(C)on3)c2c1C 29527192 XMHCGISAOCAIDS-CQSZACIVSA-N 386.477 4.123 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccncc2)cc1)N1CCN(c2ccccc2)CC1 31556422 CNWAYRFAWPFZAU-DHZHZOJOSA-N 399.494 4.023 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cn(CC)c3ccc(Cl)cc3c2=O)cc1 32607795 DWEYPDHJANBQOL-UHFFFAOYSA-N 398.846 4.104 0 40 GIAB COc1ccccc1CC(=O)NCc1cccc(COCc2ccccc2)c1 32925131 LWKKLAUFDWDGIS-UHFFFAOYSA-N 375.468 4.271 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccc(F)cc2)n1)N1CCCCCC1 33325278 BHVKQXYVZDBPJQ-UHFFFAOYSA-N 395.434 4.324 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1ccccc1F 36620491 GVVKPTXJAYACBW-LBPRGKRZSA-N 390.299 4.176 0 40 GIAB COc1ccccc1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 39560640 DKAPSPRNXKJIMY-MRXNPFEDSA-N 393.270 4.245 0 40 GIAB CC(C)[C@H](C)NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1 40140530 NNYULQJLGRIMMD-NSHDSACASA-N 379.254 4.069 0 40 GIAB Cc1cc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C 46880952 PLWUPMUGVODKHS-UHFFFAOYSA-N 383.439 4.178 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)c2cc(F)ccc2Br)C1 47039197 FJQFNBYMQRKFGT-ZIAGYGMSSA-N 385.321 4.076 0 40 GIAB CC(C)(C)[C@@H](NC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccs1 48275411 PRPAGXVWNQEUFD-IBGZPJMESA-N 399.516 4.306 0 40 GIAB CSc1cccc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)c1 49405564 SAMHYYXFDBESKA-UHFFFAOYSA-N 398.513 4.462 0 40 GIAB C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCCc1nc(C(C)(C)C)no1 54625543 FMSHQHASHYADAU-AWEZNQCLSA-N 380.492 4.317 0 40 GIAB Cc1noc(C)c1CCC(=O)NC1(c2cccc(Br)c2)CCC1 58202373 YRXRYVGAMPYAKN-UHFFFAOYSA-N 377.282 4.182 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C(C)C)c(C)c1 67235986 JRZXEVIUTHGHRI-UHFFFAOYSA-N 398.532 4.270 0 40 GIAB CCCCN1CCC[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216407 GIDKFYIRTLEXKX-LJQANCHMSA-N 388.556 4.076 0 40 GIAB N[C@H]1C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1Cl 72227329 ZHVYVMWKQMDEFG-KGLIPLIRSA-N 386.076 4.171 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1 72358628 AWVCXBODQWWVMV-LJQANCHMSA-N 375.447 4.231 0 40 GIAB Cc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cscn3)C2)cc1 72362651 PCQREPCPTFYYIL-HNNXBMFYSA-N 380.473 4.054 0 40 GIAB CCc1cccc(C)c1Nc1nnc(SCC(C)(C)CS(C)(=O)=O)s1 89289559 ICUARRIJKHNTJA-UHFFFAOYSA-N 399.607 4.315 0 40 GIAB O=C1CCc2cc(C(=O)Nc3ccc(Oc4ccc(F)cc4)cn3)c(F)cc2N1 95970880 VCGLVIBRBXQOLZ-UHFFFAOYSA-N 395.365 4.289 0 40 GIAB CC(C)n1ncc(C(=O)N2CCC[C@H](Oc3ccc(Cl)cn3)C2)c1C1CC1 95980202 QORCTGFOROYXEY-INIZCTEOSA-N 388.899 4.073 0 40 GIAB CN1c2ccc(Br)cc2[Si](C)(C)c2cc(Br)ccc21 195813285 LPCGHCVTHMYGGW-UHFFFAOYSA-N 397.186 4.116 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NCCOc1cccc2ccccc12 223580135 DSELRRFEBYEJSK-UHFFFAOYSA-N 389.373 4.433 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@H](C)Oc1cccc2c1CCCC2 224404681 GQPGMJKLKOTUOB-SFHVURJKSA-N 381.516 4.480 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)cc1C 225248015 PLBPNQGJPOBESE-GOSISDBHSA-N 395.908 4.173 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225497027 HJZHPQSMDPIMLI-IBGZPJMESA-N 398.572 4.337 0 40 GIAB Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 225641352 CYSWPBUYTSKGPV-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1)C1CC1 225724296 LGMVHJPGLDJGPJ-MBSDFSHPSA-N 388.552 4.474 0 40 GIAB COC(=O)[C@H](Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1 231558640 CWTYRVDJNWXVCS-NRYAXDJKSA-N 381.516 4.024 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253508277 AWVQXSVXAYIKEY-OPBIAYRCSA-N 398.591 4.486 0 40 GIAB CC1(C)[C@H](NC(=O)CCO)[C@@]23CCO[C@H](c4ccc5ccccc5c4)[C@H]2C[C@@H]1C3 257321533 WCBPYNFFLFRJLY-AVVQQZOASA-N 393.527 4.221 0 40 GIAB Cc1cccc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 408713972 FBFLSNBYXQSZGE-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 408738275 QZHBVELJUAGSBT-LJQANCHMSA-N 380.444 4.076 0 40 GIAB CCc1nc(NC(=O)N2[C@H]3CC[C@H]2c2cnc(C(C)(C)C)nc2C3)sc1C 529002607 MZYAYNNHJCKWBZ-LRDDRELGSA-N 385.537 4.395 0 40 GIAB CCOc1cc2c(cc1[C@@H]1C[C@H]1c1nc(-c3cc(C)ccn3)no1)O[C@H](C)C2 546993538 AOZOYKLRIFXNFR-UKPHBRMFSA-N 377.444 4.433 0 40 GIAB CCn1ccnc1[C@H]1CCCCN1C(=O)NCCc1c[nH]c2cc(C)ccc12 562390125 MEOZGQGXVBOOMC-HXUWFJFHSA-N 379.508 4.172 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)NCCc2ccc(-c3ccsc3)s2)c1 618256346 RFUYEESFJSCWML-UHFFFAOYSA-N 391.539 4.200 0 40 GIAB COc1cc(C)ccc1Oc1ccc(N2C(=O)N[C@@](C)(CCF)C2=O)cc1F 656570901 JWSJVBXYHCSIKS-FQEVSTJZSA-N 390.386 4.110 0 40 GIAB Cc1sc2ncn(CC(=O)Nc3cc(Cl)ccc3Cl)c(=O)c2c1C 957824 DHPRKUUKLPQVFJ-UHFFFAOYSA-N 382.272 4.020 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(CC)c2)nnc1-c1cccnc1 1362420 XKHKCXQPGBPXMG-UHFFFAOYSA-N 381.505 4.043 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1cccc2ccccc12 1418484 BWEJWJOZCCEABV-UHFFFAOYSA-N 375.409 4.339 0 40 GIAB biogenic CC(=O)Nc1ccc2ccccc2c1S[C@@H]1CC(=O)N(c2ccccc2)C1=O 2042371 CFOGLLSLMDUSGH-LJQANCHMSA-N 390.464 4.222 0 40 GIAB COc1ccccc1NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O 2256395 QZNGLXMQWRQQTF-UHFFFAOYSA-N 399.450 4.101 0 40 GIAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccco1 2624022 YIWYJKHYLRHOLM-UHFFFAOYSA-N 399.859 4.300 0 40 GIAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccccc3OC(F)F)csc2C1 2636542 YOWPJZPSGYHSTN-NSHDSACASA-N 395.427 4.270 0 40 GIAB COc1ccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1OC 2945157 NJUAFABGDYEBBL-RIYZIHGNSA-N 378.211 4.355 0 40 GIAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(Oc2ccccc2)cc1 3433652 IWLVSLIGBAXCLP-UHFFFAOYSA-N 390.439 4.246 0 40 GIAB Cc1cc(Br)cc(Cl)c1OCC(=O)NCc1ccc(F)cc1 3441852 RNGCFUVDNDJWIH-UHFFFAOYSA-N 386.648 4.245 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(C)n2CCc2ccccc2)c1C 4165577 VILZJDOISCAMDN-UHFFFAOYSA-N 380.517 4.177 0 40 GIAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CCC3)c(C)c1 4554255 PINDNVKZQGPXRM-UHFFFAOYSA-N 397.544 4.140 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 4815096 XHMWSWOFGDMUOP-OALUTQOASA-N 378.863 4.409 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1CC(F)(F)F 4924711 IOMXJYZZKCHIRA-UHFFFAOYSA-N 398.410 4.031 0 40 GIAB COc1ccccc1NC(=O)NC1(C(=O)N2C[C@@H](C)C[C@H](C)C2)CCCCC1 4981977 KOUBUACVEKPXEJ-IRXDYDNUSA-N 387.524 4.024 0 40 GIAB CC(C)C(=O)N1CCCc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 5099448 RPTJLRYIDYWICO-UHFFFAOYSA-N 386.879 4.293 0 40 GIAB Cc1sc2nc(SCC(=O)Nc3cccc4ccccc34)[nH]c(=O)c2c1C 5237749 LAQNCAFMIPRUGW-UHFFFAOYSA-N 395.509 4.485 0 40 GIAB CCOc1ccccc1NC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O 5270551 CYFSREMKJDRTDW-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB COc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1 5500392 NJEHVYSLMBHBTA-UHFFFAOYSA-N 390.468 4.108 0 40 GIAB Cc1cc(F)ccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 5630554 UEUFPSYDACJSRU-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H](C)c1ccccc1 6084152 IWSUBQOIHMWWLI-OLZOCXBDSA-N 396.270 4.181 0 40 GIAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N(C)C 6333178 FRGANXHWRRJDLB-UHFFFAOYSA-N 391.562 4.178 0 40 GIAB CC[C@H](OC(=O)c1cccc(I)c1)C(=O)c1ccccc1 6933859 NWRFWEAMTFHRPD-HNNXBMFYSA-N 394.208 4.110 0 40 GIAB CCOC(=O)Cn1c(C)c(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 7375625 WHESQRJNOWOPNI-BUHFOSPRSA-N 377.440 4.418 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)c1 7583228 MXIDQKPJWQYBMX-JOCHJYFZSA-N 393.531 4.117 0 40 GIAB CCOc1ccc(CCNC(=O)Cc2c(F)cccc2Cl)cc1OCC 7986862 DNRKWJCONVVELZ-UHFFFAOYSA-N 379.859 4.178 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](C)c3cccnc3)cc12 8346253 ACPHGIXBCDHQDY-ZDUSSCGKSA-N 394.475 4.480 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(F)cc1Br 8430492 HESAYVGTZAWHQV-UHFFFAOYSA-N 391.284 4.114 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)sc2c1CCCC2 8494122 HSCCIAGHYXAZGG-CQSZACIVSA-N 387.501 4.436 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc4[nH]ccc4c3)c(=O)oc2c1 8764386 BEFKTHQFNQORPB-UHFFFAOYSA-N 376.412 4.163 0 40 GIAB biogenic CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OCC)cc3)ccc21 8958933 OFMPLXXFWFFYPP-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB Cc1nc2sc3c(=O)n(CCc4ccccc4)cnc3c2c2c1CCCC2 8992284 YMBZHVNKOFWSDK-UHFFFAOYSA-N 375.497 4.436 0 40 GIAB Cc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10372157 WCFYHUIRUHEXHF-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1cc(C(=O)NCCc2nc(-c3ccccc3)no2)c2cccc(Cl)c2n1 12198346 RUSYMMHJSNRVML-UHFFFAOYSA-N 392.846 4.219 0 40 GIAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(Cl)nc1 12531472 UFQXXGSDYQOMLZ-UHFFFAOYSA-N 389.864 4.391 0 40 GIAB C[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1nc2ccccc2[nH]1 12556721 CBHYJKANBIALLP-OAHLLOKOSA-N 375.472 4.282 0 40 GIAB O=S(=O)(Nc1ccc(-n2cncn2)cc1)c1ccc(C2CCCCC2)cc1 12771863 SLKJNVGNXRLPJQ-UHFFFAOYSA-N 382.489 4.116 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12807158 YINGIFYWFSQJKQ-JKIKYLSZSA-N 376.500 4.158 0 40 GIAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)c1cccc2ccccc12 12822284 XEYIFKLQEHRQAY-IAGOWNOFSA-N 376.456 4.332 0 40 GIAB O=C1CCCN1c1ccc(CNCc2ccc(Br)cc2F)cc1 12853989 PZHVNZQMEITRFH-UHFFFAOYSA-N 377.257 4.005 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSCc1nc(-c2cccc(Cl)c2)no1 12986440 JARLDNHDXDHWSI-WFASDCNBSA-N 379.913 4.318 0 40 GIAB CCCCCn1c([C@@H](Cc2ccccc2)NC(=O)COC)nc2ccccc21 13031005 ADEADMAFGPSFNM-HXUWFJFHSA-N 379.504 4.273 0 40 GIAB Cc1cccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)c1 13131426 LZKWKNUVIIOLJU-CVEARBPZSA-N 384.281 4.078 0 40 GIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Cc2ccccc2)n1 13930284 GSQNUYYVJZXQMK-UHFFFAOYSA-N 393.512 4.044 0 40 GIAB O=C(CCNC(=O)NC1CCCCC1)Nc1ccccc1Cc1ccccc1 14198100 XFNPWGNFVKMHPV-UHFFFAOYSA-N 379.504 4.238 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccccc1Cl 14291292 LMZMMBUMJSBQKV-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB CC(=O)c1ccccc1NC(=O)CCCOc1cccc(Br)c1 14378992 IGZHCFPWEBVIIY-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 14831680 NPDMILYPVZPFCU-UHFFFAOYSA-N 375.881 4.061 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CCCCC2)o1 15860166 GEOYMXYJANOIME-KRWDZBQOSA-N 391.309 4.308 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 17987258 LJWMWFVWNMTXTO-CALCHBBNSA-N 395.842 4.057 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)nc3)[C@@H]3CCCC[C@H]32)cc1OC 19214956 HXDSWIDFZHECAD-UBBRYJJRSA-N 380.488 4.109 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)c(C)c3)sc2c1 20412411 HQJREZDFKVNWMZ-UHFFFAOYSA-N 390.848 4.062 0 40 GIAB Cc1cccc([C@@](O)(c2ccccc2)[C@@H](CN2CCOCC2)c2ccccc2)c1 20440651 DGRSYBGFFBYEHK-UIOOFZCWSA-N 387.523 4.347 0 40 GIAB Cc1cc(C(=O)N(C)C2CCCCC2)ccc1NS(=O)(=O)c1ccccc1 20456906 UUCKIMWEMYFJFC-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c[nH]nc1-c1ccc(Cl)cc1 22133957 KEURUDOIFSKUJR-HXUWFJFHSA-N 378.863 4.455 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1cccc2ncccc12 22204294 RHDKWAVKPSGZKB-GFCCVEGCSA-N 393.447 4.278 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cnccn1 23723420 MDRFHGSUEMWAJI-MRXNPFEDSA-N 376.847 4.173 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 24979836 OQAWYNUUOXKZCJ-GFCCVEGCSA-N 380.275 4.382 0 40 GIAB O=C(O)c1ccc(CNC(=O)c2ccc(COc3ccccc3Cl)o2)cc1 27974662 BKXCLQNAQZTYIP-UHFFFAOYSA-N 385.803 4.140 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1F 27978203 WKTRMIYXLBWDDQ-CQSZACIVSA-N 396.212 4.113 0 40 GIAB Cc1cc2oc(C(=O)Nc3ccnn3Cc3ccccc3)cc(=O)c2cc1Cl 28403677 HLRJRQHPWXMUJX-UHFFFAOYSA-N 393.830 4.252 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)c2oc3ccc(F)cc3c2C)cc1 28580679 WIEKYASMXBMAJA-UHFFFAOYSA-N 379.391 4.386 0 40 GIAB COc1ccc(-c2cc3ncn(C[C@H](O)c4ccccc4F)c(=O)c3s2)cc1 28914742 OGWYDVDAMGLKNS-SFHVURJKSA-N 396.443 4.006 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1 33088636 YAVXNHXDRXCKQU-UHFFFAOYSA-N 378.453 4.053 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC[C@H](C)C3)c(O)n2n1 36046375 SNBSOVGCOHVGRE-XHDPSFHLSA-N 376.913 4.280 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2C)CC1 39748200 ZHABWOXYSOXUHP-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB Cc1nc(C)c(-c2nnc(SCC(=O)N(C3=CCCCC3)C3CC3)o2)s1 40051711 SIMAGBLMFDLLAI-UHFFFAOYSA-N 390.534 4.351 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4ccc(F)cc4c3Cl)CC2)cc1 40144253 WLMNCOMCHREPJO-UHFFFAOYSA-N 399.853 4.125 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)c1ccc(CN3CCCC3)cc1)CC(C)(C)O2 44855559 PCKYEHDVUWOCHN-NRFANRHFSA-N 394.515 4.323 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](C)Sc1ccc(Br)cn1 45025912 IKHLYYOBRALYAH-LLVKDONJSA-N 381.295 4.362 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccccn1)c1ccc(-n2cc[nH]c2=S)cc1 47572642 QRGHZFHOJWKJJS-FQEVSTJZSA-N 386.480 4.449 0 40 GIAB Cc1ccc(CCCC(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)cc1 48285920 SYFHTILYAOVNRQ-SFTDATJTSA-N 394.559 4.243 0 40 GIAB CCCOc1ccc([C@H](C)NC(=O)c2cncc(Br)c2)cc1OC 48333216 CJSQMLGKXOYLNS-LBPRGKRZSA-N 393.281 4.133 0 40 GIAB O=C(NCc1ccccc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 48623244 SPXZEPZWYOCNIE-UHFFFAOYSA-N 394.858 4.174 0 40 GIAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)N[C@H](C)c1ccccc1 49007731 NJTYQOGMJFIHMZ-CQSZACIVSA-N 394.500 4.291 0 40 GIAB Cc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)c1 57528060 BPXBKGBMYKNHTA-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB Cc1nc(COc2cccc(C(=O)Nc3ncccc3OC(F)F)c2)cs1 57696948 LITDIKPOXILEGV-UHFFFAOYSA-N 391.399 4.279 0 40 GIAB CCOC(=O)N[C@@H]1CCCN(C(=O)c2cc3sc4ccccc4c3s2)C1 58406668 GQNOKQBPQXJIDO-GFCCVEGCSA-N 388.514 4.467 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@@H](c2cccnc2)c2ccc(C)c(C)c2)c1 72242830 QYWQGGCQTBPYEA-JOCHJYFZSA-N 376.456 4.235 0 40 GIAB Cc1nc(C(=O)N2CCC(c3cccc(Cc4ccc(F)cc4)n3)CC2)co1 72350461 MLNGKQPVHRRLPG-UHFFFAOYSA-N 379.435 4.128 0 40 GIAB C[C@H](NC(=O)c1ccc(Br)cc1)[C@@H](O)c1c(F)cccc1Cl 78994905 IZGJUUZUMSOGJW-BJOHPYRUSA-N 386.648 4.094 0 40 GIAB CCc1c(Cl)nc(-c2ccccc2)nc1NCCCOC[C@H]1CCOC1 79016346 FVGACISIOCNNSG-OAHLLOKOSA-N 375.900 4.215 0 40 GIAB CCN(CC)[C@H](CNC(=O)Cc1ccc(Cl)nc1C)c1ccccc1Cl 89967814 ZBMJWKLKRFXXDK-GOSISDBHSA-N 394.346 4.439 0 40 GIAB CC[C@H](CNC(=O)Cn1c(-c2cccc(F)c2)csc1=O)c1ccccc1 95959072 GLBIJHKRRRZNJO-OAHLLOKOSA-N 384.476 4.026 0 40 GIAB CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(OC)cc4)n3)c2c1 96154272 VIRNYHPIQBYLQA-UHFFFAOYSA-N 377.400 4.298 0 40 GIAB O=C(CCNc1ccc(Cc2ccncc2)cc1)c1cc2ccccc2oc1=O 96191581 XCCHMLPHVJHYDB-UHFFFAOYSA-N 384.435 4.464 0 40 GIAB Cc1cccc(NCc2cc(Cl)cc3c2OCOC3)c1C(=O)N1CCCC1 97907063 GEJRSJLYVUWHQR-UHFFFAOYSA-N 386.879 4.363 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)c1 100265417 FJVRJHBPXFUZIF-SPLOXXLWSA-N 399.516 4.039 0 40 GIAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2)C1=O 106702992 LNYDGUGTYWDHKP-PDGQHHTCSA-N 396.468 4.149 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCC2)c1C 223004665 AWXKHRQBDYWURA-LEWJYISDSA-N 398.576 4.234 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 223585867 IOHPIAQZRTWZSI-IBGZPJMESA-N 380.532 4.043 0 40 GIAB CN(Cc1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1 223725380 UBTSXXYFXBSXBY-UHFFFAOYSA-N 390.302 4.423 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 224677025 ZMMFAPTVTIQREE-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(SC)cc1 224975174 WDQAJQZXHJEVRW-UHFFFAOYSA-N 386.336 4.386 0 40 GIAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN(C)C)cc3)CCOCC2)c1 225566980 PIUNAEJVIRCHOQ-UHFFFAOYSA-N 396.531 4.012 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225727228 ADUSDHAAIINLTF-QZTJIDSGSA-N 376.541 4.187 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc2c(c1)CCCC2 225884399 WAWPJIROUXDLOV-UHFFFAOYSA-N 397.500 4.104 0 40 GIAB COc1ccc(CN(C)C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cc1 225914187 MSTUSJCFUWNKND-UHFFFAOYSA-N 376.460 4.118 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@H]2CCN(Cc3c[nH]c4ccccc34)C2)ncn1 257230566 GCWRCIVOAYAAMF-QGZVFWFLSA-N 387.487 4.294 0 40 GIAB O=C(c1ncccc1O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257314770 UYJSBOZMKMBFMU-HNNXBMFYSA-N 397.862 4.039 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c1 408622852 NRVMOAVUHRBPQW-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CCCCOc1ccc(C(=O)N(C)Cc2nnc(-c3ccc(C)cc3)o2)cc1 408714075 HYNDKGUUDLTONO-UHFFFAOYSA-N 379.460 4.496 0 40 GIAB COc1ccc(-c2csc3nc([C@H]4CCO[C@H](C)C4)nc(O)c23)cc1OC 539772868 OCUZMDJMYBBRJA-YPMHNXCESA-N 386.473 4.364 0 40 GIAB Cc1onc(-c2ccncc2)c1C(=O)N1CCCN(c2ccccc2Cl)CC1 576102303 MJNBEQQBIHXFIU-UHFFFAOYSA-N 396.878 4.051 0 40 GIAB O=C(NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21)c1cccc2ccccc12 585111392 RUJQOLXDKXLLOG-QHCPKHFHSA-N 397.478 4.128 0 40 GIAB COc1ccc2cc(C(=O)NC[C@@H](c3ccsc3)n3nc(C)cc3C)[nH]c2c1 618255299 AQLIQNAUMUGJTE-FQEVSTJZSA-N 394.500 4.071 0 40 GIAB Cc1cc(CNC(=O)N(C)CC2=CCCOC2)ccc1Oc1ccc(F)cc1 663869180 ZANDPGXLHCCRHT-UHFFFAOYSA-N 384.451 4.415 0 40 GIAB CCOC(=O)c1c(Cl)c(C)c(-c2c(F)cccc2OC)n(C(C)C)c1=O 1857794249 LXJLNLNROJQCIO-UHFFFAOYSA-N 381.831 4.382 0 40 GIAB CC(C)(C)c1cc(C(=O)N[C@@H]2CCN(C3CCOCC3)C2)cc(C(C)(C)C)c1 1888928788 CSHXFJHHIAMDGZ-HXUWFJFHSA-N 386.580 4.265 0 40 GIAB Cc1ccc(-c2nc3c4ccccc4n(Cc4cccc(C)c4)c(=O)n3n2)cc1 1889186376 YNZJYYTUZBWGBO-UHFFFAOYSA-N 380.451 4.376 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2)sc2c1CCCC2 722585 YHVZJTBGCCIKGB-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1 780594 DFTFDBZTSJXMRZ-UHFFFAOYSA-N 390.399 4.014 0 40 GIAB O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)NC1CCCCC1 1994293 PPRFXIYVXDZPAY-UHFFFAOYSA-N 377.440 4.288 0 40 GIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Cl)c1 2217716 PHEDQIMYTDQSAC-SFHVURJKSA-N 383.831 4.028 0 40 GIAB CCOc1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2N)cc1 2348860 XFOLBAAUNBSNNM-UHFFFAOYSA-N 394.422 4.369 0 40 GIAB CC[C@H](C)COC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2378380 OIXFHAUYMXVGEM-ZDUSSCGKSA-N 378.432 4.011 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)N1CCCCCC1 3225293 XGTVKCRRWRAPSL-UHFFFAOYSA-N 388.291 4.098 0 40 GIAB CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 3297371 DHWSUHZSCRAQJF-MDZDMXLPSA-N 391.345 4.103 0 40 GIAB CN(C(=S)NC(=O)c1sc2ccccc2c1Cl)c1ccc(O)cc1 3306687 AEYXEOYAJGGLFZ-UHFFFAOYSA-N 376.890 4.411 0 40 GIAB CSc1ccccc1C(=O)OCC(=O)Nc1c(C(C)=O)oc2ccccc12 3428073 CWHZVXXEKQEOMO-UHFFFAOYSA-N 383.425 4.153 0 40 GIAB CCCCc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 3611151 ZWLRUDJJSGRWIS-UHFFFAOYSA-N 394.924 4.185 0 40 GIAB Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)s1 4217506 NFNWPBGVSXOZGV-UHFFFAOYSA-N 393.563 4.322 0 40 GIAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(C)c(C)c2)c2ccco2)cc1 4519069 MAWBRGXNTBRCOA-NRFANRHFSA-N 397.496 4.150 0 40 GIAB CCC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 4666430 XBBDLGAIBOMCEJ-NXEZZACHSA-N 393.119 4.284 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3cccc(Cl)c3)c(=O)oc2c1 4743621 RBKDVGKQUXZTCQ-UHFFFAOYSA-N 385.847 4.012 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1 4746898 KGZQIMOHCQAKQV-UHFFFAOYSA-N 388.895 4.464 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ncoc1-c1cccc(Cl)c1 5002063 RYPBPWWDCBPGPG-UHFFFAOYSA-N 395.846 4.483 0 40 GIAB O=C(CSc1cccc2cccc(Cl)c12)N1CCN(c2ccccn2)CC1 5062511 GABXGQAJCJORMP-UHFFFAOYSA-N 397.931 4.329 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)cc1 5256137 VRZHYJYZSGRRBR-FQEVSTJZSA-N 383.398 4.412 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 6224047 SRZPPPOCNUZEIP-CQSZACIVSA-N 394.924 4.286 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 6362274 IBJBPLBFXMBDRG-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB COc1ccccc1NC(=O)c1sc2ncc(C(=O)c3ccccc3)n2c1C 6664762 RRJSZDNJTQXONK-UHFFFAOYSA-N 391.452 4.196 0 40 GIAB Cc1c(C=O)c2ccccc2n1CC(=O)Nc1ccc(Br)cc1F 6714293 ZBCUBIJCLPVCRK-UHFFFAOYSA-N 389.224 4.303 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 6788739 FVDVBSNVGPWMQN-UHFFFAOYSA-N 376.909 4.298 0 40 GIAB CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(F)cc2F)CC(=O)N1 6820063 IMRIYWRXWBCTBU-QGZVFWFLSA-N 377.431 4.498 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1C 6886469 TWCPDOPCDITIMX-UHFFFAOYSA-N 398.532 4.303 0 40 GIAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccc(OCc2cccs2)cc1 7602114 GVHAYQVAFBUQCO-UHFFFAOYSA-N 395.513 4.387 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 7763537 DZHGCXXWRJXEAT-CYBMUJFWSA-N 384.530 4.311 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CCC2CCCCC2)c1 7813955 VYBMTABCBHBQLU-UHFFFAOYSA-N 380.554 4.325 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H](Sc1ccccc1)c1ccccc1 7986854 FCSMZPIAQLVNDG-XMSQKQJNSA-N 391.492 4.476 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2ccc3c(c2)CCC3)N2CCCCC2)cc1 8341308 CWPNMTXDQHWZGR-XMMPIXPASA-N 392.543 4.070 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nnnn1C1CCCC1)c1cccc2ccccc12 8389116 YFPZJWOWRGZYAX-HNNXBMFYSA-N 395.532 4.475 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NC[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1 8839348 OIYOZOBQYQAAQN-GOSISDBHSA-N 385.439 4.270 0 40 GIAB CC1CCN(C(=O)CN(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 11343280 DJMJJIYRUZTMKX-IBGZPJMESA-N 393.531 4.190 0 40 GIAB CCC[C@H]1c2cccn2CCN1C(=O)c1cc(-c2ccccc2OCC)n[nH]1 12147481 WHPOWCOFCUPORF-FQEVSTJZSA-N 378.476 4.274 0 40 GIAB Cc1ccc(NC(=O)c2c(N)c(C(=O)c3cccs3)n3ccccc23)cc1 12342003 MFEOFFPWBOTMSZ-UHFFFAOYSA-N 375.453 4.375 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1 12366632 CTZQISWRVNXGSI-DVKRWUGUSA-N 395.547 4.296 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)c1C 12517196 FQKIJJNDEXNAEU-UHFFFAOYSA-N 389.499 4.240 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2c(F)cccc2Cl)ccc1N1CCCC1 12544236 HLXPJZUCZRQTSJ-UHFFFAOYSA-N 389.902 4.458 0 40 GIAB CC(C)[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1 12780711 DNQBMRHURNTACY-HYBUGGRVSA-N 394.515 4.108 0 40 GIAB O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccc3ccccc3c2)cs1 12784075 RLWQLVFKEDGEDO-UHFFFAOYSA-N 391.452 4.315 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC 12860048 NBHZLWPZRRNUGQ-WNOPAQSVSA-N 395.499 4.212 0 40 GIAB biogenic COc1cc(OC)c2[nH]c(C(=O)O[C@@H](C)C(=O)c3ccc(C)c(C)c3)cc2c1 12908181 INCFDTXFTCWPDR-AWEZNQCLSA-N 381.428 4.230 0 40 GIAB CC(C)c1cc(C(=O)OCC(=O)Nc2ccnn2C(C)C)c(O)c(C(C)C)c1 12910618 OIXJZAYLDDTTQN-UHFFFAOYSA-N 387.480 4.212 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N1CCCC[C@H]1c1nc2ccccc2s1 12919995 UMIVBSCFJYKLTA-YJBOKZPZSA-N 380.469 4.190 0 40 GIAB CCOc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCC 13747685 CTWJFCBMGNMCEN-AATRIKPKSA-N 394.059 4.107 0 40 GIAB COc1ccc(S(=O)(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 15362183 BDFURBCDGBKCLQ-GOSISDBHSA-N 391.539 4.155 0 40 GIAB COc1ccc2cc3c(nc2c1)N(S(=O)(=O)c1ccc(C(C)C)cc1)CC3 15842165 OJWOZGWPVGYYQV-UHFFFAOYSA-N 382.485 4.118 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccccc2Cl)N2CCC(C)CC2)o1 15860304 TVNZDLVRLRCOJR-GOSISDBHSA-N 390.911 4.210 0 40 GIAB COP(=O)(OC)c1nc(-c2ccc(C)cc2)oc1NCCc1ccccc1 16749860 ALAQCDIJPRGXNU-UHFFFAOYSA-N 386.388 4.416 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1C[C@H](C)O[C@@H](C)C1 17325173 KGFDWAJORDAPHI-ROUUACIJSA-N 375.472 4.097 0 40 GIAB CCOc1ccc(CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 18039355 KDTXAQNMDKTYAW-UHFFFAOYSA-N 395.286 4.032 0 40 GIAB Cc1cc2nccc([C@H]3CCCN3C(=O)COc3ccc(C(C)(C)C)cc3)n2n1 19130718 VMFBPEWLSXMCRL-LJQANCHMSA-N 392.503 4.078 0 40 GIAB COc1ccccc1CN1COc2c(Cl)cc3c(C)c(C)c(=O)oc3c2C1 19882373 ITUSXJUAODNPCL-UHFFFAOYSA-N 385.847 4.424 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC 20040874 ZBQXEGJFSMZSQC-MRXNPFEDSA-N 385.504 4.427 0 40 GIAB CC[C@H](C)Oc1ccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1 20141905 DPOOZXQVYMXYTA-NSHDSACASA-N 377.824 4.476 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1C 20152122 WJIXQOFVYWAMRL-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB Cc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)no1 24828676 IYMYFPYFOQHPGY-UHFFFAOYSA-N 379.294 4.099 0 40 GIAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCC2)c1 26139990 KWDFZSIIRNTEFS-UHFFFAOYSA-N 391.471 4.086 0 40 GIAB COc1ccc(C)cc1Nc1nnc(S[C@@H](C)C(=O)NC2CCCC2)s1 28676210 TVWSYFOIGYVWFO-LBPRGKRZSA-N 392.550 4.138 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2csc(C)n2)cc1 31493333 ZGPFZCVSRYHYLE-UHFFFAOYSA-N 386.498 4.164 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1F 32586439 VBUJIAYFOXYXCU-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)COc3ccc(CC)cc3)no2)cc1 32624166 VAROWXVQNPKSBK-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 32873846 FPRGTSZVZGDEPA-UHFFFAOYSA-N 398.887 4.387 0 40 GIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(C)cc1 33598634 RECPXWPWTWUURR-UHFFFAOYSA-N 380.517 4.137 0 40 GIAB C[C@@H](NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1cccs1 36392566 HRMUWXDENGNLSN-CQSZACIVSA-N 380.448 4.355 0 40 GIAB Clc1ccc(Nc2nc3nonc3nc2NCc2ccco2)cc1Cl 38252678 DRBCUTAPUTUXGT-UHFFFAOYSA-N 377.191 4.268 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)Nc2cccc(OC(F)(F)F)c2)c1 44017873 YZXJLGLKZUWTRE-NSHDSACASA-N 381.354 4.426 0 40 GIAB CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCc2ccc(F)cc2)s1 44900977 BFHIRMAOJGEFDI-UHFFFAOYSA-N 397.475 4.074 0 40 GIAB CCCOc1ccc(Oc2ncccc2CNC(=O)OCC(F)(F)F)cc1 48356512 XWHFYXPDAFERHY-UHFFFAOYSA-N 384.354 4.451 0 40 GIAB C[C@@H](NC(=O)N(C)[C@H]1CCc2ccccc21)c1nc(-c2ccc(F)cc2)no1 50137969 IVAGLFFHFPSETD-ACJLOTCBSA-N 380.423 4.266 0 40 GIAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C[C@H]2CCCO2)C1 54114381 PDOPTYGZAWPFNW-OAHLLOKOSA-N 395.455 4.402 0 40 GIAB CSc1ccc(-c2noc(CN3CCN(c4cccc(C)c4)CC3)n2)cc1 57427643 DYGFNNIPRPEOFO-UHFFFAOYSA-N 380.517 4.089 0 40 GIAB Cc1cc(NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)nc(-c2ccncc2)n1 57828814 LOONDQROESBBKW-HNNXBMFYSA-N 381.430 4.064 0 40 GIAB Cc1ccccc1N1CCN(CC(=O)NC(c2ccccc2)c2ccccc2)CC1 58169409 OPHBOAJWGHYDOK-UHFFFAOYSA-N 399.538 4.023 0 40 GIAB O=C(NCc1ccc(-n2cnc3ccccc32)cc1)Nc1cccnc1Cl 60974724 KWPYOUOYYUPNKP-UHFFFAOYSA-N 377.835 4.396 0 40 GIAB CC[C@@H](NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1)c1ccc(Cl)cc1 72294618 QDFSDHYMJJGLIN-QFBILLFUSA-N 393.959 4.375 0 40 GIAB Cc1ccc(F)c(C(=O)NCC(C)(C)CN(C)C(=O)c2cc(C)ccc2F)c1 72309954 TWEWDNZCWUNJGS-UHFFFAOYSA-N 388.458 4.110 0 40 GIAB CCn1cc(CN2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)c(C)n1 72375411 BTUMVXXSVRFGDH-HXUWFJFHSA-N 376.508 4.391 0 40 GIAB COC(=O)c1ccc(CN2CCC(COCc3ccc(Cl)cc3)CC2)o1 77191626 ZADMSCARLBZEFP-UHFFFAOYSA-N 377.868 4.148 0 40 GIAB O=C(Cc1cccc(F)c1)NC1(c2nc(-c3ccsc3)no2)CCCCC1 77197553 JAGOSAKRZBAGRX-UHFFFAOYSA-N 385.464 4.456 0 40 GIAB O=C(c1ccc(F)cc1Br)N(Cc1ncc[nH]1)c1cccc(F)c1 78996366 CYVUWLWGJPPYSV-UHFFFAOYSA-N 392.203 4.297 0 40 GIAB FC(F)(F)c1ccccc1[C@H]1CCCCC[C@H]1Nc1ccc2nnnn2n1 95458760 UHXZPXVBRSVJJH-UKRRQHHQSA-N 376.386 4.067 0 40 GIAB C[C@H](Oc1ccccc1Cl)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482298 AZWWBSOAKYWEFR-NSHDSACASA-N 392.242 4.127 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1c(O)c2cccc3c2n(c1=O)CCC3 100331680 YVILLFHSPTXQGH-UHFFFAOYSA-N 389.238 4.212 0 40 GIAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NCCn2ccc3ccccc32)CC1 101725601 WJPWNQBGQBWJIL-IZAXUBKRSA-N 399.535 4.089 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 102286216 UOPPUFJKTZFCCB-OWSLCNJRSA-N 387.495 4.122 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccc(Cl)nc3Cl)n2)cc1 103034884 BUIOOASOMRCZCV-UHFFFAOYSA-N 381.244 4.168 0 40 GIAB O=C(Nc1scnc1C1CC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 108145584 IXNGKHKWPXWNJW-BZSNNMDCSA-N 395.528 4.433 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c1 136694590 MIWRZCLKZYEYBD-DLPLYFIVSA-N 390.483 4.481 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1F 223340695 DHGYSCGKJURBKD-CQSZACIVSA-N 395.496 4.314 0 40 GIAB O=C(Cc1cccc(Br)c1)NCCOc1ccc2ccccc2c1 223646212 SETFHZQGHLQYOZ-UHFFFAOYSA-N 384.273 4.340 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223671936 HPKCMJCBCYLIRV-LJQANCHMSA-N 396.531 4.051 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223706483 UOWWSPJCGGXUEC-LAUBAEHRSA-N 384.495 4.090 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)C1(c2ccccc2)CCOCC1 223737014 RUUQSHXZDAPUDK-UHFFFAOYSA-N 381.516 4.228 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2ccccc2C)cc1C(C)C 223890091 VWRJRWGFZVCVDH-KRWDZBQOSA-N 391.533 4.181 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCCC2=CCCCC2)c1 223937707 MRVCUWSZMHGQLG-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB O=C(Cc1ccc(Cl)cc1F)NCc1nc(-c2ccc(Cl)cc2)no1 223956342 MJAUNEHEKHQLJG-UHFFFAOYSA-N 380.206 4.041 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224113460 OEIGGDJPUCIIBK-JOCHJYFZSA-N 378.516 4.095 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCc1ccccc1 224519406 SXJCQSWWDMKBCM-QFIPXVFZSA-N 380.532 4.199 0 40 GIAB COc1ccc(Cl)cc1NC(=S)NC1CCN(Cc2cccs2)CC1 225230680 XNCKPMXAXWGDJS-UHFFFAOYSA-N 395.981 4.361 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225618595 ZRAHWDNVMPWOAJ-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB Cc1cc(C)c2c(=O)ccn(CC(=O)N3CCC(Cc4ccccc4)CC3)c2c1 225756627 QXDIXKVZJRJFGS-UHFFFAOYSA-N 388.511 4.100 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCC[C@H](C)C1 225831573 GQNLEWOLLQWNRV-AOMKIAJQSA-N 391.508 4.432 0 40 GIAB CCCCOc1ncc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C 225874459 ALYYFIDTNJNZMC-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB CCCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1 226351198 GSDBYFARGBLNRB-UHFFFAOYSA-N 380.853 4.301 0 40 GIAB CCC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)NC(C)C)CC1 257258475 KUCXRVCGVAPLBV-UHFFFAOYSA-N 392.543 4.440 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257278704 ODHRQDZUFFOWSX-KRWDZBQOSA-N 384.867 4.020 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c1 260784065 USKPCIBNNHDMKF-GQWLDOHISA-N 390.512 4.470 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)cc1 408705628 KFFBPAIGQDYSEF-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB COc1ccc(CCCC(=O)N[C@H]2NC(c3ccccc3)=C(C)S2)c(C)c1 408914612 OKDCWPRXTROVGA-QFIPXVFZSA-N 382.529 4.451 0 40 GIAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)c2ccccc21 409015643 RROJZPZCCUBTFU-VGSSETLESA-N 386.473 4.039 0 40 GIAB CCCC1=NN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@](O)(C(F)(F)F)C1 409105590 IUHRRXPQQBPLCW-GOSISDBHSA-N 386.414 4.002 0 40 GIAB O=C(c1ccc(-c2cnco2)cc1)N1CCC[C@H](Cn2cnc3ccccc32)C1 681285345 MDKVUONHRRWQRE-KRWDZBQOSA-N 386.455 4.244 0 40 GIAB O=C(Nc1ccc(SC(F)(F)F)cc1)[C@@H]1CCN(C(=O)c2ccccc2)C1 1118808849 WNFVNWMHQHZVRO-CQSZACIVSA-N 394.418 4.399 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCCc1ccc(-c2cnn(C)c2)cc1 1889300390 UCWLQXAQQBTZBZ-UHFFFAOYSA-N 384.867 4.113 0 40 GIAB O=C([C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)N1CCC(F)(F)CC1 2298216368 PLMJVQIFUWTQCG-AWEZNQCLSA-N 391.289 4.463 0 40 GIAB Cc1ccc(-c2nn(CC(=O)N[C@@H](C)c3ccccc3)c(=O)c3ccccc23)cc1 794498 ZYFQRLKKAYZJIL-SFHVURJKSA-N 397.478 4.249 0 40 GIAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)c1ccc(C)cc1 873962 OQFFSYICUZUMCL-UHFFFAOYSA-N 384.480 4.333 0 40 GIAB Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccco4)CC3)c3ccccc23)cc1 952411 BHRQGUJVQWCXIL-UHFFFAOYSA-N 398.466 4.161 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H](c1ccncc1)N1CCN(c2ccccn2)CC1 1281056 QDINBRCYNUCMQI-DEOSSOPVSA-N 383.499 4.178 0 40 GIAB CC[C@@]1(C)Cc2nc3nc(SC)n(-c4ccc(C)cc4)c(=O)c3cc2CO1 1293601 QYGQXYXJYHTBOZ-NRFANRHFSA-N 381.501 4.052 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 1364548 RLMMKXJXNJVUJL-UHFFFAOYSA-N 392.528 4.497 0 40 GIAB Cc1cc2cc(CN(C(=O)C3CCC3)C3CCCCC3)c3nnnn3c2cc1C 1367437 ZSISGPVTWKWXBK-UHFFFAOYSA-N 391.519 4.356 0 40 GIAB O=C(O)CCSc1nc2ccccc2n1CCOc1ccc(Cl)cc1 1409338 WICYLZMGHLIYOW-UHFFFAOYSA-N 376.865 4.336 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCCc4ccccc4)n(N)c(=O)c23)C1 2237341 RSQBPKHAIWRSMK-INIZCTEOSA-N 395.572 4.498 0 40 GIAB O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccccc1 2617343 UUCCYUUQXJPDAA-UHFFFAOYSA-N 397.434 4.121 0 40 GIAB O=C(COc1ccc(OCc2ccccc2)cc1)NCCc1ccc(F)cc1 2630146 PMSWAQGBQYQAER-UHFFFAOYSA-N 379.431 4.142 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 2658845 NSIVWTFDYVEUKO-NSHDSACASA-N 382.243 4.494 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2704446 LPEMTSRJTHFHQW-QGZVFWFLSA-N 389.436 4.011 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1cccc2ccccc12 3364556 ZACQOEJBDNANIL-UHFFFAOYSA-N 392.484 4.374 0 40 GIAB COC(=O)n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc21 4243588 DVOUHLFXDIKOHX-UHFFFAOYSA-N 375.837 4.035 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)c1 5222929 MJHREKHGWUAVKR-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2csc(-c3ccc(C)cc3)n2)C1=O 5226404 CYPNGKQUMALKOP-QFIPXVFZSA-N 391.496 4.476 0 40 GIAB CCOc1ccc(NC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)cc1 5270558 KODIQTJVQGXQQC-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 6167947 BZFJCENYUSJUIY-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1 6307235 GWCIUNYNQWBLBL-UHFFFAOYSA-N 393.867 4.254 0 40 GIAB O=C(COC(=O)c1cccc(Br)c1)Nc1ccc2ccccc2c1 6383717 IPKFZKVTFXWVFT-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB CCc1ccc(C(=O)CN(C2=NCCCS2)c2cc(OC)ccc2OC)cc1 6870920 KTPSBFOGGYWJER-UHFFFAOYSA-N 398.528 4.448 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccoc3C)o2)c1C 7194473 ZOVXQJCFOHIIKS-LBPRGKRZSA-N 389.477 4.239 0 40 GIAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc21 7323495 CFSIINGTFIZINJ-UHFFFAOYSA-N 392.480 4.063 0 40 GIAB c1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)cc2)cc1 7540279 JSEJGEUQKQTLSP-UHFFFAOYSA-N 387.512 4.211 0 40 GIAB CCC(=O)N(c1nnc(SCC(=O)c2ccc(Cl)s2)s1)C1CC1 7672923 BLMQIYPCRBSNOY-UHFFFAOYSA-N 387.939 4.133 0 40 GIAB CC(=O)c1cccc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 7692608 WQWGYZAMURRTMM-NRFANRHFSA-N 383.444 4.374 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Cl 8161476 OFOKCMHILITXFB-RQZCQDPDSA-N 384.844 4.457 0 40 GIAB O=C(CSCc1cc(=O)c2cc(F)ccc2[nH]1)Nc1ccccc1Cl 8619633 UXNQHZYLNJFMSQ-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)CCCc3c[nH]c4ccccc34)c2C(N)=O)C1 8987563 IDCUFXPTUMKQNK-ZDUSSCGKSA-N 395.528 4.415 0 40 GIAB COc1ccccc1NC(=O)N(C)CCOc1ccc(Br)cc1 9513955 VZNWIRXNHQAFIB-UHFFFAOYSA-N 379.254 4.000 0 40 GIAB COc1ccc(Cl)cc1-c1nnc2sc(-c3cc(F)ccc3F)nn12 9548055 FGNQOXFXBMKPAS-UHFFFAOYSA-N 378.791 4.460 0 40 GIAB COc1cccc2cc(C(=O)Nc3nnc(Cc4ccc(Cl)s4)o3)oc12 11694693 PTAPNRSDZLMPEJ-UHFFFAOYSA-N 389.820 4.382 0 40 GIAB COc1ccc(CN(Cc2oc3ccc(C)cc3c2C)C[C@@H](C)O)cc1OC 12185603 IFTCNTNNIMDVRJ-MRXNPFEDSA-N 383.488 4.450 0 40 GIAB CCn1cc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c2ccccc21 12535484 BUJRMWMWAPOFIO-FQEVSTJZSA-N 376.435 4.053 0 40 GIAB C[C@@H](OC(=O)C1(c2ccccc2F)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 12536535 HIAQBELSOKPSJD-MRXNPFEDSA-N 398.478 4.274 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(N3CCC(C)CC3)cc2)c1 12550254 LYLGXBISMKDCEM-KRWDZBQOSA-N 397.519 4.379 0 40 GIAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@@H]1CCCc2ccccc21 12687907 PSVLNHKMMKURIP-MRXNPFEDSA-N 397.525 4.193 0 40 GIAB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)cc(OC)c1 12784214 UFJAVMJHMUKMSA-TYOLEZHBSA-N 397.471 4.098 0 40 GIAB CCOc1cc(C(=O)N(C)Cc2sccc2C)cc(Br)c1OC 12899416 UJCFHBVSVNSOHV-UHFFFAOYSA-N 398.322 4.499 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(F)cc1F 12915727 UTXCDNIRXBBTFM-OJXHRBAXSA-N 398.453 4.094 0 40 GIAB C[C@@H]1C[C@H](Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)C(=O)O1 12978986 XOQIKDMHXSZCDX-KDOFPFPSSA-N 384.501 4.083 0 40 GIAB CCc1ccc(CCC(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1 12988980 KYVAGQBNAZMFCU-UHFFFAOYSA-N 397.906 4.120 0 40 GIAB CC(C)c1ccc(NC(=O)CS[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 13139882 MPSMXCOEZXELOB-AWEZNQCLSA-N 381.501 4.479 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13680090 BVOMRXDDJJSSHY-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1Cl 14135179 OPNHCRJYXUAWSU-HNNXBMFYSA-N 399.922 4.302 0 40 GIAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 14233656 UPJKYDQBXQWSCK-UHFFFAOYSA-N 387.435 4.193 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(F)c(F)c1 14256574 CHXQUXYZJJNEPC-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc3ccccc3c2)c1C 15511903 CSEFJMHWBZZFGA-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1)C1CCC1 19346381 KBMHPJIJHNOSGM-UHFFFAOYSA-N 381.501 4.238 0 40 GIAB Cc1c(CN(Cc2ccncc2)Cc2cccnc2)cnn1Cc1ccccc1 19554510 GGTOHXZCUGOIHN-UHFFFAOYSA-N 383.499 4.232 0 40 GIAB Cc1cc2nc(CCNC(=O)c3ccc(C)c(N4CCCC4)c3)[nH]c2cc1C 19716193 OKKJNKXYKHYYIN-UHFFFAOYSA-N 376.504 4.061 0 40 GIAB O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c2c1CN(C1CCCC1)CN2 19874217 PVUJWPRGUDGOFT-UHFFFAOYSA-N 396.438 4.041 0 40 GIAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 20302133 RWYRFFPKMOUKOH-UHFFFAOYSA-N 388.670 4.106 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccccc1Cl 22906900 DMWDQGXHJWRGSC-HXUWFJFHSA-N 380.875 4.462 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)c(N)c(Cl)c2)C1 24760135 PQEFQHMNCSAVLR-JTQLQIEISA-N 388.295 4.161 0 40 GIAB COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1OC(F)F 25058165 MWZHISSFSXSFGH-XBXARRHUSA-N 391.370 4.110 0 40 GIAB COc1ccc2cc(CNS(=O)(=O)c3ccc(C)cc3Cl)ccc2c1 25371805 MWMUKNFHTMJWAU-UHFFFAOYSA-N 375.877 4.289 0 40 GIAB O=C(CN1CCC([C@H](O)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 26116354 IZLLUIGLVLWSKT-HXUWFJFHSA-N 392.421 4.090 0 40 GIAB COC(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl 26882238 IABSDWIBJFPZJS-IBGZPJMESA-N 398.846 4.029 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)NCC3(c4ccccc4)CCCC3)c(C)n2n1 29412470 QFXZHAYNEPJAPR-UHFFFAOYSA-N 390.531 4.215 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(Cc2ccccc2F)CC1 29687051 BWVSBGDKLDOLTR-UHFFFAOYSA-N 397.881 4.294 0 40 GIAB C[S@@](=O)Cc1cccc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)c1 29842983 UMXURMBEBDBJPP-FIPFOOKPSA-N 389.520 4.353 0 40 GIAB CC(C)n1nccc1NC(=O)COc1ccc2ccccc2c1Br 32667995 SEKXHJSDABCWNL-UHFFFAOYSA-N 388.265 4.397 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nc3ncnn23)c(C)c1 36618928 YMJIMJPPWZPNFA-OAHLLOKOSA-N 389.434 4.038 0 40 GIAB CC(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)c1 40140198 GBCSBAUEDMYHJJ-UHFFFAOYSA-N 381.382 4.094 0 40 GIAB C[C@H]1C[C@H]1c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)o1 42103209 PWEUCOJAHZWROZ-GXFFZTMASA-N 377.370 4.029 0 40 GIAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2ccccc2OC)CC(O)=N3)c1 44916720 KBTDQGCYRPASMH-INIZCTEOSA-N 392.411 4.316 0 40 GIAB O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cccc(OC(F)F)c1 48205991 NJHNFTAUQHQUCZ-UHFFFAOYSA-N 380.354 4.250 0 40 GIAB Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(Cl)cc1 51318128 NUHBEDPSPFDTBW-UHFFFAOYSA-N 394.784 4.178 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1nnc(-c2ccsc2)s1 58413921 IXWFROLITMYPGU-UHFFFAOYSA-N 380.292 4.210 0 40 GIAB O=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)c[nH]c1=O 63162469 VLLVIRRCFXDWGE-UHFFFAOYSA-N 383.414 4.122 0 40 GIAB COc1ccc(-c2csc(CNC(=O)c3ccc(Br)o3)n2)cc1 72264955 PIIMXDCHTIAYRP-UHFFFAOYSA-N 393.262 4.104 0 40 GIAB CC(=O)N1CCC(N2CCC[C@@H](c3cccc(-c4ccccc4F)n3)C2)CC1 72350188 VBMRWCHMLRFRCO-GOSISDBHSA-N 381.495 4.078 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)c1sc3nc(C)cc(C)c3c1C)C2 84114788 DTDAUERMRQLVEA-UHFFFAOYSA-N 393.512 4.378 0 40 GIAB O=C(c1cc(C2CC2)[nH]n1)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 89761981 ZPZPHPAKBYVUCD-HNNXBMFYSA-N 397.523 4.203 0 40 GIAB Cc1cccn2cc(COc3ccc(CN(C)CC4CCOCC4)cc3)nc12 93314912 ITCGYCLQTCZTGZ-UHFFFAOYSA-N 379.504 4.080 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)N(Cc1ccccc1)c1ccncc1 95373502 DNUXTRVDQBHDIW-UHFFFAOYSA-N 390.468 4.359 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3cc(C(C)C)no3)n2)cc1 95959409 LMLQRDIMLPNYBA-LBPRGKRZSA-N 398.488 4.371 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccc(F)cc1 100426486 UHTNPLQGVXFULK-PMACEKPBSA-N 399.441 4.312 0 40 GIAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)ccc1OC(C)C 222572605 BHGHHGMZLLCPLQ-KPOBHBOGSA-N 383.517 4.467 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222710996 JNVQQJJNBXVOJN-CZUORRHYSA-N 375.852 4.146 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)cn1 222953435 XEBZIWOXEQWURE-SFTDATJTSA-N 391.544 4.348 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(C)c(Cl)c1 224151001 HFOXJAAXMNEZOE-LJQANCHMSA-N 377.868 4.010 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225042710 QEMXLZSDGSEZGH-ZDUSSCGKSA-N 384.501 4.304 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225644878 CCSLPHGYWRQOPE-XMSQKQJNSA-N 398.522 4.480 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1cccc(Br)c1 225785472 PPMHLLITOXHZDV-GFCCVEGCSA-N 395.322 4.212 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cccc(F)c1 225803443 XDQWIEQIXPYRMJ-UHFFFAOYSA-N 379.313 4.466 0 40 GIAB C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C 252463545 BQAWIDAQBDWCGH-YSLGPFSUSA-N 388.504 4.100 0 40 GIAB biogenic,in-vitro COc1ccc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257331652 XTSGNVLGFLTZSV-SFHVURJKSA-N 397.862 4.300 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 408707788 LYLRZHSCIJLAMW-UQPPLGOBSA-N 376.928 4.414 0 40 GIAB O=C(Nc1ccccc1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 408976804 SIAGKSAKVZHJBW-UHFFFAOYSA-N 399.431 4.349 0 40 GIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c(C)n1C 409148828 SISYCSQEQBNBLP-MFOYZWKCSA-N 388.876 4.215 0 40 GIAB O=C(Nc1csc(-c2ccccn2)n1)N1CC2(CCC2)[C@@H]1C1CCOCC1 570627517 CDMKLQCKPPDQOP-KRWDZBQOSA-N 384.505 4.018 0 40 GIAB Cc1cnc(C2CCN(C(=O)c3ccc4nc(C(F)F)[nH]c4c3)CC2)s1 583730385 QRCMLDGFGSGYKF-UHFFFAOYSA-N 376.432 4.285 0 40 GIAB COc1ccc(-c2nc(CN3Cc4c[nH]nc4CC(C)(C)C3)cs2)cc1OC 664870317 YHJKXJSNFUQUGD-UHFFFAOYSA-N 398.532 4.135 0 40 GIAB Cc1ccc(Nc2ccccc2C(=O)Nc2cccc(Cc3nn[nH]n3)c2)cc1 1642173949 YKTXLKDKVQROAM-UHFFFAOYSA-N 384.443 4.095 0 40 GIAB COc1ccc(CCC(=O)NC[C@@H](O)c2ccc(-c3cccs3)cc2)cc1 1775977886 LHLCLYKQZQGWIX-HXUWFJFHSA-N 381.497 4.206 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1 752925 PGCVEQGZPHJFSO-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB aggregator Cc1cc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c2cc1C 879009 UKWIUBPLBMEBMA-UHFFFAOYSA-N 385.577 4.420 0 40 GIAB O=c1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)nn1-c1ccccc1 1383865 HNMZILZIWVKVSL-UHFFFAOYSA-N 376.803 4.135 0 40 GIAB Cn1cnnc1S[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 2618430 VBRXGEQYIKFMOO-HNNXBMFYSA-N 392.406 4.306 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2627364 JXXXPBLSSSIYEO-JOCHJYFZSA-N 384.479 4.265 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1OC 2691616 LQAMHZXLAZCLRS-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ncc(Cl)cc1Cl 3256877 OHXOHAGIJBKJBQ-UHFFFAOYSA-N 389.238 4.266 0 40 GIAB CC[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1 4059376 XGWPWMSJUAVTJM-OAHLLOKOSA-N 396.516 4.097 0 40 GIAB O=C(CCc1ccccc1)NCCCCCCNC(=O)CCc1ccccc1 4070625 HUMLEOLBAYJTQX-UHFFFAOYSA-N 380.532 4.045 0 40 GIAB CCOC(=O)CCC(=O)Nc1c(C(=O)Nc2ccc(C)cc2)oc2ccccc12 4162568 MCOQVAVDZJTNGY-UHFFFAOYSA-N 394.427 4.275 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)c1 4174124 ZTRDQXDNAHDTKX-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@H](c3c(F)cccc3Cl)C2)cc1OC 4317668 WQPQZMVKZOHZDP-INIZCTEOSA-N 376.815 4.194 0 40 GIAB O[C@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1 4916300 DHPKYRLRVIBWPE-LRDDRELGSA-N 382.411 4.212 0 40 GIAB C/C=C/C(=O)Nc1c(C(=O)Nc2ccc(OC)c(OC)c2)oc2ccccc12 5107075 NZPPDOPMADIXAG-QPJJXVBHSA-N 380.400 4.217 0 40 GIAB O[C@@]1(C(F)(F)F)[C@@H]2CCc3ccccc3C2=NN1c1nc2ccccc2s1 5275043 IFDISTPZLASXOQ-FZKQIMNGSA-N 389.402 4.334 0 40 GIAB Cc1sc2ncn(CC(=O)Nc3c(Cl)cccc3Cl)c(=O)c2c1C 5319331 SBCSJKHGTVPRHL-UHFFFAOYSA-N 382.272 4.020 0 40 GIAB Cc1ccc(-n2nnnc2SCc2cc(Cl)cc3c2OCOC3)cc1C 5392239 AERAEKADMXEPDQ-UHFFFAOYSA-N 388.880 4.091 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 6259634 QRVVZPCGJAGPPM-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB COc1ccc(Br)cc1/C=C/C(=O)NC1C2CC3CC(C2)CC1C3 6646889 DKROAYJMIPSQRI-GORDUTHDSA-N 390.321 4.412 0 40 GIAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1 6829033 UGXIXZLBSIFVFE-QGWWYQLQSA-N 384.378 4.120 0 40 GIAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)o2)c(C)n1CCC(C)C 6851156 DTBIAVVYEZSWJY-UHFFFAOYSA-N 390.553 4.105 0 40 GIAB C[C@H](NC(=O)CSc1nc2cc(Cl)cnc2[nH]1)c1cc2ccccc2o1 7240544 PUKGANKHGOPJPT-JTQLQIEISA-N 386.864 4.327 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(C)C[C@@H]1COc2ccccc2O1 7267150 BNTDGJHKBSDKFS-TZMCWYRMSA-N 395.286 4.092 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)CC1 7504836 CQZDIRUCBPTHKB-SFHVURJKSA-N 396.531 4.109 0 40 GIAB CCC(C)(C)C1CCC2(CC1)NC(N)=Nc1nc3cc4c(cc3n12)OCCCO4 7738308 SIAHLCNBHXYOFH-UHFFFAOYSA-N 397.523 4.026 0 40 GIAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1ccccc1 7939919 QDFVEIPQBDSGGC-UHFFFAOYSA-N 390.439 4.131 0 40 GIAB CCc1ccc2c(CC(=O)N(C)CC(=O)Nc3c(C)cccc3C)coc2c1 8312156 FDNZOJURFJWCAP-UHFFFAOYSA-N 378.472 4.252 0 40 GIAB Cc1cccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)n2C)c1 8734956 MNAUOLSXWCTEOR-GOSISDBHSA-N 396.491 4.042 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)cc1Cl 9646313 ROWDXZSOYYKLJS-UHFFFAOYSA-N 395.889 4.451 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1c[nH]c(=S)n1-c1ccccc1 9920348 UYRBXOJCOWMNKP-UHFFFAOYSA-N 392.528 4.061 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CN2CCCC2)cc1 10691205 BPZRFQARLFCQMP-UHFFFAOYSA-N 391.515 4.161 0 40 GIAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCc3sccc3C2)cc1OC 10923090 NZYZASGJSQXTLD-SNAWJCMRSA-N 377.893 4.407 0 40 GIAB Cc1sc(NC(=O)c2cccc(Cl)c2)nc1-c1ccc2c(c1)NC(=O)CO2 11904321 VPVYWBARHYPBHK-UHFFFAOYSA-N 399.859 4.355 0 40 GIAB CC(=O)N1CCc2cc(NCc3cc(-c4ccc(Cl)cc4)c[nH]c3=O)ccc21 12144107 DGUSFXXURADKKZ-UHFFFAOYSA-N 393.874 4.216 0 40 GIAB COc1ccc([C@@H](NC(=O)Cn2ccc3ccc(F)cc32)c2ccncc2)cc1 12148492 DASKBSOOBFQQRX-HSZRJFAPSA-N 389.430 4.090 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccncc3C)cc2n1 12223022 XUSXWSRGBHBHFQ-MRXNPFEDSA-N 375.398 4.097 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226384 XNWQXRGXFGMFJG-UHFFFAOYSA-N 393.365 4.100 0 40 GIAB Cc1c(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)oc2cc(O)ccc12 12322042 FXGIABHANXXFOG-UHFFFAOYSA-N 377.318 4.007 0 40 GIAB Cc1ccc(-n2c(C)nnc2SC[C@@H](O)COc2cc(C)ccc2C)cc1 12511528 BQKLUESRJZKJAH-IBGZPJMESA-N 383.517 4.033 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1ccccc1OC(F)F 12520829 REEKOHVUMBFFMB-UHFFFAOYSA-N 375.400 4.409 0 40 GIAB C[C@@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(-n2ccnc2)cc1 12550196 BBAPPTDIKMIGOA-GFCCVEGCSA-N 396.299 4.219 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(Cl)ccc1F)c1cccc(OC)c1 12751291 GWQJLLXGNJIXQX-IBGZPJMESA-N 378.875 4.301 0 40 GIAB O=C(CCc1nc2ccccc2s1)NC[C@@H](c1cccs1)N1CCCC1 12783714 IRXQQGXFWAPIKH-INIZCTEOSA-N 385.558 4.244 0 40 GIAB COc1cc(OC)c(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1Cl 12931265 ASPWVKOERYOHAH-UHFFFAOYSA-N 387.823 4.332 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 13632422 KQFIZEARTCNBLZ-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB CCc1[nH]c(=O)c(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1C 19521487 XRONBMGFJAJBTB-UHFFFAOYSA-N 387.892 4.199 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(Cl)nc1Cl)CC3 20717372 AQUBDVJEIUAEAP-UHFFFAOYSA-N 376.243 4.077 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2cccc(C)c2C)cc1 20731214 DUGVYPIMLBHSTP-LJQANCHMSA-N 390.443 4.347 0 40 GIAB O=C(CCN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccccc1Cl 22912344 WYQKSQLCJUVEMI-UHFFFAOYSA-N 398.359 4.201 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)NC[C@@H](C)N3CCc4ccccc43)s2)o1 25140400 NCRQXIRFIROVKT-CYBMUJFWSA-N 381.501 4.201 0 40 GIAB Cc1ccc([C@@H]2CCCN2CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 26924707 QNTMTAXREUYAJH-QHCPKHFHSA-N 395.522 4.010 0 40 GIAB COc1ccc(OC)c(N(CC(=O)c2ccc(C)cc2)C2=NCCCS2)c1 27027399 FQHCLGVVOVAXAT-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)c3ccc(Cn4cncn4)cc3)ccc2o1 32818761 WHLXKHAKAXOBGF-UHFFFAOYSA-N 375.432 4.017 0 40 GIAB Cc1cccc(NC(=O)COc2ccccc2-c2noc(-c3ccco3)n2)c1 33324997 IETUCVNQETVIET-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccccc2Cl)cc1 35685112 SEANOSRRYICIBJ-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1cc(-c2cccs2)n[nH]1 38754154 YMLLLCCVDNGGDT-UHFFFAOYSA-N 386.383 4.001 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(C)C 38755960 DMBBCHHOKJXVQX-AWEZNQCLSA-N 377.868 4.220 0 40 GIAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1cccc(CN2CCCC2=O)c1 40056858 OWYWPAFCYUCSFW-MRXNPFEDSA-N 376.456 4.388 0 40 GIAB O=C(COc1ccccc1)Nc1ncc(Cc2ccc(F)c(F)c2F)s1 40110688 FIKRUXNAQRJCRG-UHFFFAOYSA-N 378.375 4.169 0 40 GIAB CC(C)c1nnc(NC(=O)Cn2ccc3ccc(Br)cc32)s1 40286570 LOVINDXSVCKXSF-UHFFFAOYSA-N 379.283 4.017 0 40 GIAB CC(C)Oc1ccccc1[C@H]1CC(=O)N(c2ccccc2)c2c1sc(=O)n2C 49545366 PKBZZIGLLDNTPJ-QGZVFWFLSA-N 394.496 4.434 0 40 GIAB CC[C@H](C)[C@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1 53541048 RAHUXSUECVKHNO-GUYCJALGSA-N 396.457 4.041 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1C 54297665 ZLTMFEZFXRRQRI-KRWDZBQOSA-N 394.515 4.309 0 40 GIAB COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c2cccnc12 56306547 MNIZVCFFWDFRNS-UHFFFAOYSA-N 375.428 4.013 0 40 GIAB O=S(=O)(NCCc1coc(-c2ccccc2)n1)c1ccc2ccccc2c1 58159762 ZJVNDKGYZNIJAA-UHFFFAOYSA-N 378.453 4.016 0 40 GIAB COC(=O)c1ccccc1NC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1 65985855 ZQUBTFARHYCNTO-UHFFFAOYSA-N 377.444 4.366 0 40 GIAB Cc1ccc(C)c(Cn2c(=O)n(-c3cccc(F)c3)c(=O)c3sccc32)c1 67258252 YCGACZFKVNKKEQ-UHFFFAOYSA-N 380.444 4.018 0 40 GIAB COc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(C(C)C)cc2)cc1OC 72329264 KRHAECRGTNZAES-UHFFFAOYSA-N 379.460 4.147 0 40 GIAB COc1cc(CCC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)on1 79492192 SVAUAIZDSMENJW-IBGZPJMESA-N 389.455 4.045 0 40 GIAB Ic1ccccc1NCc1c[nH]c(-c2ccccc2)n1 84558697 VMOVJWYFCLKKKA-UHFFFAOYSA-N 375.213 4.293 0 40 GIAB COCc1nc(N(C)[C@@H](C)C(=O)OC(C)C)c2c(-c3ccccc3)csc2n1 84621827 ITUBIIRBCFYBGP-AWEZNQCLSA-N 399.516 4.281 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@@H]1CNCc1cccc(Br)c1 89212753 LSPYZKHPNHTEIH-MRXNPFEDSA-N 383.330 4.328 0 40 GIAB C[C@H](NC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2)c1nnc2n1CCCC2 95423999 BEJWICAKQSCTPF-DZGCQCFKSA-N 386.565 4.318 0 40 GIAB CC(=O)c1c(F)cccc1N1CCC[C@@H](CNC(=O)Nc2ccc(C)cc2)C1 95959190 AKNMOYNHWZLEJQ-KRWDZBQOSA-N 383.467 4.375 0 40 GIAB C[C@@H](NC(=O)Cc1ccccc1)c1c(-c2ccc(Cl)cc2)noc1C(=O)O 96296839 BUWQZDOVQUFDEA-GFCCVEGCSA-N 384.819 4.113 0 40 GIAB biogenic,in-vitro CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)/N=c1/cc(C)cc[nH]1 96305741 WXEMYJPAADBLES-UHFFFAOYSA-N 376.522 4.223 0 40 GIAB CC(=O)C(Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12)C(C)=O 101180852 WUUAKYNQMLSQKW-UHFFFAOYSA-N 387.892 4.305 0 40 GIAB C[C@@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 195528598 GMWCFWKGMYONFA-MLWWOMNXSA-N 395.568 4.466 0 40 GIAB O=C(NCc1nn(C2CCCC2)c2c1COCC2)C1(c2cccs2)CCCC1 206753511 SLATWJVKZGPKHF-UHFFFAOYSA-N 399.560 4.261 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219325522 VDJDSRDXDUURAB-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB COc1cccc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1OC(C)C 222575709 PPWNVTGPKAKARE-KYNGSXCRSA-N 383.517 4.467 0 40 GIAB CCOc1ccc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222655853 UBCUKUCNNCZUGC-YSGRDPCXSA-N 383.517 4.468 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 222962040 RMDFROVERXXEPI-QHCPKHFHSA-N 388.511 4.326 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 223759954 ZISSLCABDNUEBR-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 224321048 PNLNQSZMQIGKQS-HOTGVXAUSA-N 383.488 4.227 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(C)C)ccc2Cl)cc1 225200655 JURJIAPFILJMSP-CQSZACIVSA-N 394.924 4.224 0 40 GIAB Cn1ccc2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)ccc21 257198573 CNRGJYDKCFDOQL-SCDRESIJSA-N 389.543 4.214 0 40 GIAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1 260710266 GDBFLSAISUGIDM-ZDUSSCGKSA-N 389.956 4.161 0 40 GIAB Cc1cccc(CN2CCC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)c1 306125559 CTYZLRWHZBBJAY-JOCHJYFZSA-N 383.499 4.479 0 40 GIAB c1ccc(CNc2ccc3nc([C@H]4CCCN(Cc5ccccn5)C4)nn3c2)cc1 306135364 OORKYKDYVIYWOY-FQEVSTJZSA-N 398.514 4.116 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2F)cc(C)c1Br 408645284 JSCAPCQQAYCYMG-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409155804 CVMXOFWHKJVIGH-OQLLNIDSSA-N 386.498 4.348 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3cccc(-c4ccc(F)c(F)c4)c3)C2)n1 514995420 NBKBEWKNLDTFLY-HNNXBMFYSA-N 384.386 4.345 0 40 GIAB CC1(C)C[C@]1(NC(=O)Nc1cccc(N2C(=O)CCCC2=O)c1)c1ccccc1 666964465 FMGBCLVTOLJVIQ-QHCPKHFHSA-N 391.471 4.177 0 40 GIAB C[C@H](NC(=O)NCc1noc2ccccc12)c1nc2ccccc2n1C(F)F 1222678395 CFXDEKIGNKRKJD-NSHDSACASA-N 385.374 4.133 0 40 GIAB C[S@](=O)Cc1ccccc1NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1633681953 FGFXXNIUCUQQAW-NDEPHWFRSA-N 389.480 4.361 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)OC(=O)C2 718929 QRBIRCUOWBLVAA-IBGZPJMESA-N 391.261 4.435 0 40 GIAB biogenic Cc1ccc(C(=O)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCC2)cc1 1376874 VYEYYMUWEXIUKY-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB CCCCCNC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2321368 UCCSJXHJYJBVNP-UHFFFAOYSA-N 387.487 4.135 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ns2)cc1 2917473 RUJPBNTVXILFMU-UHFFFAOYSA-N 383.498 4.447 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2F)CCCC1 3226767 IJTDGONTXFPHLN-INIZCTEOSA-N 381.447 4.159 0 40 GIAB CN1C(=O)c2ccc(Nc3nc(-c4cccs4)nc4ccccc34)cc2C1=O 3354056 KCEGNQXYDWVWNH-UHFFFAOYSA-N 386.436 4.328 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1 3501318 MVQVKGOWEHZFHN-IBGZPJMESA-N 392.528 4.251 0 40 GIAB CC1CCC(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)C(C)C)CC1 4619329 ZLXWFTGVWPGXEX-KJXMEXGPSA-N 393.911 4.033 0 40 GIAB Cc1nnsc1C(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 4785356 QHSVEIUBKAOMKU-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)N1CCCCC1 4967219 GRFCOZTYVYFROD-UHFFFAOYSA-N 392.937 4.216 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)[nH]c2ccc(Br)cc12 5425783 ZEIDYHLYZKJTJH-UHFFFAOYSA-N 387.233 4.262 0 40 GIAB O=C(OC[C@H]1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1 5524320 VDEMMHGLCGNHSS-CYBMUJFWSA-N 394.652 4.453 0 40 GIAB CCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC 6164270 KUBSSIQZKUXTQC-UHFFFAOYSA-N 398.242 4.196 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1 6225403 VEWZRYQWPMDKDE-UHFFFAOYSA-N 396.855 4.219 0 40 GIAB COc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1O 6337159 MDFZTXNDPXKHIV-XYOKQWHBSA-N 388.345 4.074 0 40 GIAB Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1CCc1cccs1 6589120 IOTKBIDLIPMMRA-UHFFFAOYSA-N 396.541 4.427 0 40 GIAB Cc1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1F 6653146 KESQYSNXGBTHSW-UHFFFAOYSA-N 377.415 4.448 0 40 GIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(C(=O)OCC)cc2)n1 6810522 JJUWWPCVIHXYBH-UHFFFAOYSA-N 379.869 4.061 0 40 GIAB Cc1cccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccccc2)c1 6967821 DLBPERDUQHGSMK-UHFFFAOYSA-N 392.528 4.347 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 7428236 HIYPKJNFTYYLIT-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB Cc1ccsc1CN(C)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 7898162 QVKXRJYWEOKVDL-UHFFFAOYSA-N 394.496 4.237 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nnc(-c4ccc(C(C)C)cc4)s3)ccc21 7987117 JEIZFRMOOBHCDL-UHFFFAOYSA-N 392.488 4.345 0 40 GIAB C[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 8033498 MDWUKWOEEPQVCD-KRWDZBQOSA-N 394.496 4.021 0 40 GIAB C[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1Br 8088578 UCIBIDSYPFXNFC-GFCCVEGCSA-N 378.241 4.429 0 40 GIAB Nn1c(SCCCOc2ccc(F)cc2)nnc1-c1ccccc1Cl 8156666 WXGJQZWIOGKPPL-UHFFFAOYSA-N 378.860 4.013 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]2C1 8472511 JHEPQGUJVHIYEF-MOPGFXCFSA-N 394.858 4.438 0 40 GIAB CC(C)Cn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccccc1F 8983189 HYKCUDWXUAKMFJ-KRWDZBQOSA-N 384.480 4.059 0 40 GIAB CC(C)(C)C(=O)NCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 9603914 XYAARWNDHJOYKL-UHFFFAOYSA-N 383.473 4.189 0 40 GIAB CN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc21 11904277 FRTWHEMDXISGPR-UHFFFAOYSA-N 399.859 4.071 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nc(SCc3ccc(F)cc3)ns2)cc1 12414042 GVKHNYNJOFUSJU-UHFFFAOYSA-N 388.493 4.288 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=S)Nc1ccc(F)cc1 12654296 BWFUZVFJGQPECE-UHFFFAOYSA-N 386.452 4.103 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)[C@H](C(=O)NC1CC1)c1ccc(F)cc1 12747710 YQCOIRFQORFABD-SFHVURJKSA-N 380.385 4.296 0 40 GIAB COc1ccccc1N(C(=O)c1cnc(C)cn1)c1nc2ccccc2s1 12773192 ABAMCKSRUBOHIT-UHFFFAOYSA-N 376.441 4.382 0 40 GIAB CN(Cc1ccccc1Cl)C(=O)CCCNC(=O)c1ccc(Cl)cc1 12971495 OYAUMTRGBCTBSP-UHFFFAOYSA-N 379.287 4.162 0 40 GIAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O 12975240 PUOTVQNRGQHLHK-NSHDSACASA-N 379.243 4.136 0 40 GIAB CCOc1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1 13001834 SCAPXSHEJPQWGV-UHFFFAOYSA-N 382.489 4.344 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)sc2c1CCCC2 14006975 CDQRTLFZCMLGAM-LLVKDONJSA-N 393.892 4.473 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2ccc(F)cc2s1 15586847 RIPHIXQLWYCNDP-KRWDZBQOSA-N 381.432 4.338 0 40 GIAB O=C(Nc1ccccc1F)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882825 HBMBTBOSGGTOCS-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CCc1nc2c(n1C(C)=O)SC(c1ccc(C(C)(C)C)cc1)=NN2C(C)=O 16777719 HCLQQNYVGCSATP-UHFFFAOYSA-N 384.505 4.224 0 40 GIAB COC(=O)c1c(NC(=S)Nc2cccc(O)c2)sc2c1CC[C@@H](C)C2 17077048 RQIWMDRWAHFZSJ-SNVBAGLBSA-N 376.503 4.174 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 18109990 PBOXPNFYOKJACS-OLZOCXBDSA-N 377.893 4.469 0 40 GIAB O=C(OCc1nnc(-c2ccccc2)o1)c1cccnc1Nc1ccccc1F 18250743 KLDGILPFTCNSBQ-UHFFFAOYSA-N 390.374 4.371 0 40 GIAB Cc1cnccc1CN1CCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 19239521 CUPZPZRGENLJQK-KBRIMQKVSA-N 379.430 4.231 0 40 GIAB COc1cc2c(cc1CN[C@H](Cc1ccsc1)c1nccs1)OCCO2 19550646 UTPANWILOIQGRT-OAHLLOKOSA-N 388.514 4.058 0 40 GIAB COc1ccc(NC(=O)COc2ccccc2Cl)cc1-c1ccc(CO)o1 20144581 FESCRKWPYAOIPM-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB O=C1Nc2cccc(Cl)c2[C@@]12CC(O)=Nc1c2cnn1-c1ccccc1Cl 20745033 UNHBENWRDGTZNO-IBGZPJMESA-N 399.237 4.409 0 40 GIAB COc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)C[C@@H](C)C3)cc1 20796927 FSFDCFULAHJEHO-AWEZNQCLSA-N 377.444 4.398 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1 21822204 PPFKQUGSHKKUCF-HNNXBMFYSA-N 392.330 4.138 0 40 GIAB C[C@@]1(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1(Cl)Cl 22190271 ULBJGESLYJKROK-BZNIZROVSA-N 385.316 4.392 0 40 GIAB COc1cccc([C@H](CNC(=O)CCc2ccc(-c3ccccc3)o2)N(C)C)c1 22683350 AZJDCRVUEDTOOR-QFIPXVFZSA-N 392.499 4.307 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCc2cccc(F)c21 24759846 VFKYRVJOEMOLNS-UHFFFAOYSA-N 377.341 4.174 0 40 GIAB Cc1cc(C)c2c(=O)cc(C(=O)NC[C@H](c3cccs3)N3CCCC3)oc2c1 28288366 RSOAQYXDPDPQLA-MRXNPFEDSA-N 396.512 4.038 0 40 GIAB CCSc1ncc(Br)c(-c2nnc(-c3ccc(C)cc3)o2)n1 28289409 HXKNXCUBVRLJJM-UHFFFAOYSA-N 377.267 4.377 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N1CCCC1=O 30849351 WLFBMBZMPZOPCD-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB CCc1c(C)sc2nc(N[C@H](CC)CO)n3nc(-c4ccccc4)nc3c12 32103322 MCNYDNRMAACZAP-CQSZACIVSA-N 381.505 4.060 0 40 GIAB NC(=O)N[C@@H](CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1F 32450462 FQUZJSDNTCMYGG-FQEVSTJZSA-N 377.419 4.231 0 40 GIAB COc1cc(/C=C/C(=O)N(C)[C@H]2CCCc3ccccc32)cc2c1OCCO2 32722044 FHNNIARSWIXEAT-VYENPZKTSA-N 379.456 4.016 0 40 GIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1COc2ccccc2O1 32903940 RUFIQSSUIIWOQL-OJORGYCJSA-N 397.474 4.240 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 33794029 CTCABJZSMFWWRO-IBGZPJMESA-N 398.503 4.352 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)Nc1nccs1 35289684 XYLABKCAHWHWPN-UHFFFAOYSA-N 398.488 4.411 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(C)cc2)n2ncnc2N1 35507664 FUBHQYJHYBUUSZ-IBGZPJMESA-N 393.878 4.476 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2cc(-c3cnn(C)c3)nc3onc(C)c23)c(C)c1 36619510 HTMBUGMOXJTVEC-AWEZNQCLSA-N 389.459 4.040 0 40 GIAB Cc1ccccc1CN(CCCn1ccnc1)Cc1ccnn1[C@H]1CCCCO1 36740168 CEBAELXHWLRDTE-HSZRJFAPSA-N 393.535 4.180 0 40 GIAB Cc1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1Oc1ccccc1 40070201 ZUBGPXQZRGOHRS-UHFFFAOYSA-N 395.480 4.341 0 40 GIAB CCc1sc(C(=O)NCc2ccc(OC[C@@H]3CCCO3)c(OC)c2)cc1C 40106778 SAFDHXMJYSIEHQ-INIZCTEOSA-N 389.517 4.115 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2c(C)nn(C)c2C)c2ccccc2)cc1C 41157184 BROCLCYMQSUBCR-UHFFFAOYSA-N 377.488 4.266 0 40 GIAB Cc1cc(NC(=O)c2cc3c(cc2C)OCCCO3)ccc1Br 46077891 DFYZATNFKUDOOB-UHFFFAOYSA-N 376.250 4.480 0 40 GIAB Cn1cc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c2ccccc21 48477344 VNMFKEYJWDFIOC-UHFFFAOYSA-N 382.410 4.192 0 40 GIAB O=C(NCc1cccs1)N1CCC(Oc2nc3c(F)cccc3s2)CC1 49443058 WQDRSMVWGIYIPG-UHFFFAOYSA-N 391.493 4.250 0 40 GIAB COc1ccc([C@@H](CNC(=O)Nc2ccc(N3CCCC3)cc2C)N(C)C)cc1 57991997 YHSKUTPLIQYDNG-JOCHJYFZSA-N 396.535 4.028 0 40 GIAB COc1ccc(C)cc1-n1ccc(C(=O)NC[C@H]2CCCc3ccccc32)n1 58417773 HIONTUTZJVEYAY-GOSISDBHSA-N 375.472 4.039 0 40 GIAB CCOCCCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O 67259162 YJEZCCHAFANAOT-UHFFFAOYSA-N 384.501 4.124 0 40 GIAB Cc1cccc(Cl)c1NC(=O)COC(=O)c1ccccc1Br 72330013 BWXBVRARVZWHNW-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Cc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@]3(O)CCCC[C@@H]3C2)c1C 72336855 RCHIUCZXGJVPHX-VGOFRKELSA-N 380.492 4.046 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 72349373 ABMKTBFIAIPRMW-GOSISDBHSA-N 375.447 4.231 0 40 GIAB O=C(c1ccccc1)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 72378310 TZKXFRAKUDECFT-FQEVSTJZSA-N 379.435 4.148 0 40 GIAB COc1ccccc1C[C@@H](C)N(C)C(=O)c1cc(Br)ccc1F 78876686 SZGFFLFXAYJZSV-GFCCVEGCSA-N 380.257 4.300 0 40 GIAB CC(C)C[C@@H](Cc1cccc(Br)c1)C(=O)NCc1cccnc1 79017921 CAQZHTHUWLOANP-KRWDZBQOSA-N 375.310 4.365 0 40 GIAB O=C(C[S@](=O)Cc1ccc(C(F)(F)F)cc1)NC1CCCCCCC1 84403273 CWHNJENJWNMTDC-VWLOTQADSA-N 375.456 4.183 0 40 GIAB O=C(NCc1ccc(C(=O)c2cccs2)s1)c1ccc(Br)o1 90610578 MFEGDLUVVDKICN-UHFFFAOYSA-N 396.287 4.326 0 40 GIAB Cc1nc(C(C)C)c(-c2nn3c(-c4cc(C(C)C)nn4C)nnc3s2)s1 95473254 OAFFGWLRPOQJHP-UHFFFAOYSA-N 387.538 4.265 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)CSCc3ccccc3C)n2)cc1 95481650 UXZJKZKTUCAEAF-UHFFFAOYSA-N 381.501 4.245 0 40 GIAB Cn1cc(NC(=O)N2CCCCC[C@H]2c2ccncc2)c(-c2ccncc2)n1 96004085 ORJGTHNSUFRVKZ-IBGZPJMESA-N 376.464 4.026 0 40 GIAB O=C(CSC1CCCC1)N1CCC(c2nnc(-c3ccsc3)o2)CC1 96102812 AUVNMPPUMLAYHO-UHFFFAOYSA-N 377.535 4.180 0 40 GIAB O=C1c2cc(Br)ccc2-c2ccc(I)cc21 117133574 WPPTUDPKJRJKRR-UHFFFAOYSA-N 384.998 4.265 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222656348 IFEKVLAEINTKBM-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB CCOc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 222892201 SEKWOCQEWFDFHH-HKWRFOASSA-N 390.439 4.396 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223134184 KMKMFYFIYNSDQQ-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223486109 QCIUNLFFZFWDSK-VQTJNVASSA-N 377.517 4.032 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)cc1C 224840298 RTQYKOXPGJQMAE-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB CC(C)(Br)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225594707 MUNQUHUSCHYGOO-UHFFFAOYSA-N 383.330 4.053 0 40 GIAB O=C(Nc1ccccc1Br)c1cc2cccc(Cl)c2oc1=O 226039472 KHRYPNLQKKLYJF-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB O=C(NC[C@@H](c1ccoc1)N1CCSCC1)Nc1ccccc1C(F)(F)F 253400010 KJADBCNMEADLEB-INIZCTEOSA-N 399.438 4.210 0 40 GIAB Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cnn1C 253508340 FDNKFHFLLFZZSM-OPBIAYRCSA-N 398.591 4.486 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@]12CO[C@H]1c3cccc(O)c3OC(C)(C)[C@@H]1C2 257239372 HOZCNJJGMJTQTR-ULYRPOKDSA-N 389.492 4.411 0 40 GIAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 257281960 ORSWMMCPWYTPHG-IBGZPJMESA-N 381.476 4.250 0 40 GIAB Cc1cccnc1C(=O)N1CCC(c2cccc(-c3c(C)noc3C)n2)CC1 257317487 VJXXCJOBDCJBJZ-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB O=C(N1CCC(N2CCc3ccccc3C2)CC1)C12CC3CC(CC(C3)C1)C2 408613741 ZWIVNUGKAFDUMR-UHFFFAOYSA-N 378.560 4.252 0 40 GIAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)NC1=S 409008167 VSJKMQIQCQBALQ-YBEGLDIGSA-N 390.867 4.136 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O 409106336 LIJPJJQCMPVBHE-CXUHLZMHSA-N 389.404 4.074 0 40 GIAB CCc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 409204380 GGKXBOITUUSJHC-PMACEKPBSA-N 377.440 4.148 0 40 GIAB O=C1N/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccccc1 409206816 LRVCANLYFFQORA-PXLXIMEGSA-N 384.435 4.359 0 40 GIAB CN(C)C(=O)COc1ccc(-c2noc([C@H]3CC[C@@H]3c3ccc(F)cc3)n2)cc1 528121285 KQBXQKHVMMUXPM-MOPGFXCFSA-N 395.434 4.004 0 40 GIAB CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1C[C@H]1c1cnn(C)c1 585080927 VYTDGAOVXLPVCR-LSDHHAIUSA-N 380.414 4.027 0 40 GIAB Cc1ccc2cc(CNC(=O)c3cc(C(C)C)nc4onc(C)c34)c(O)nc2c1 585293963 CDFMRPUGCASDHI-UHFFFAOYSA-N 390.443 4.147 0 40 GIAB CO[C@H]1CC[C@H](C(=O)Nc2nc(-c3sccc3Br)cs2)C1 621625093 JEERKBMYBHZSBL-IUCAKERBSA-N 387.324 4.388 0 40 GIAB O=C(O)Cc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)s1 685945111 VUJCZQZDNAMVGY-UHFFFAOYSA-N 393.464 4.414 0 40 GIAB Cc1csc2nc(CC(=O)O[C@H](C)c3nc4cc(Cl)ccc4n3C)cn12 1126630540 IXTLSNHDXZRPRZ-LLVKDONJSA-N 388.880 4.091 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)o1)c1cc(-c2ccccc2)on1 1775967063 CXQWIAXRSGSWOU-OAHLLOKOSA-N 380.425 4.127 0 40 GIAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)cc1F 1775973198 BLADQZNEKQVHIW-GJZGRUSLSA-N 392.272 4.101 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccc(Br)c2C)c1 1889148975 HMNOONUSWYZTDA-XYPWUTKMSA-N 388.309 4.271 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(I)cc2C)cc1 639130 YZPFUKGWMDCZRP-UHFFFAOYSA-N 382.201 4.252 0 40 GIAB COc1ccc([C@@H](NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1 867404 QHUZYYMRLOAKCM-ABSORMQESA-N 393.439 4.224 0 40 GIAB Cc1cccc([C@@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3c2ccc(O)c3C)c1 881928 SLLNBTHOSAZHHL-JTSKRJEESA-N 382.529 4.266 0 40 GIAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n12 928492 LVWLMARHOBDLCB-GJZGRUSLSA-N 398.532 4.081 0 40 GIAB Cc1c(C(=O)NC(=S)Nc2ccc(Br)cn2)oc2ccccc12 1414015 DURHRTSNLKKZBP-UHFFFAOYSA-N 390.262 4.026 0 40 GIAB Cc1cccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3C)S2)c1 1622437 PEQYMJRUUIXUPT-MRXNPFEDSA-N 387.892 4.396 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4ccccc4)cc3C2=O)c1 1962554 BLZUHUPTPQVXJY-UHFFFAOYSA-N 385.419 4.461 0 40 GIAB COc1cc(NC(=O)c2ccccc2)c(C)cc1NS(=O)(=O)c1ccccc1 2168215 OYMWMKWXGMRPEA-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCOC(=O)CSc1nc(SC)nc2sc3c(c12)C[C@](C)(CC)OC3 2213672 LZKWVXLLCAAILQ-KRWDZBQOSA-N 398.575 4.310 0 40 GIAB CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1cc(Cl)ccc1Cl 2368533 OAZLDJOIQQFSAT-UHFFFAOYSA-N 392.246 4.198 0 40 GIAB COc1ccc(C(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1 3241311 FJVOLGRCWSSTMK-UHFFFAOYSA-N 376.408 4.314 0 40 GIAB COc1cc2c(cc1NC(=O)COC(=O)c1cccs1)oc1ccccc12 3242858 GWSMUBZWOUEXBR-UHFFFAOYSA-N 381.409 4.452 0 40 GIAB Cc1nc2ccc(NC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc2s1 3302690 NREXRADTHGJTGU-UHFFFAOYSA-N 392.484 4.223 0 40 GIAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccccc1 4302146 FUOOFZYISRPLNL-QDSKXPNFSA-N 394.515 4.002 0 40 GIAB CCOc1ccc(Cc2c(N3CCCCC3)ncnc2N2CCCCC2)cc1 4311767 UGILYWJTEDJGHB-UHFFFAOYSA-N 380.536 4.447 0 40 GIAB COc1ccc(-c2c(C)c3cc(OC(=O)C4CC4)ccc3oc2=O)cc1OC 4340791 YEKAIOLCHWTHMA-UHFFFAOYSA-N 380.396 4.101 0 40 GIAB biogenic Cc1cc2nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3c2cc1C 4481443 QOQGKFUSWUDLLI-FRKPEAEDSA-N 375.280 4.381 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@@H]1c1ccc(OC)cc1 4816861 LWDMKOLRWFDCCU-MOPGFXCFSA-N 396.878 4.418 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(F)cc2)c1OC 4854373 YOGKOVDFLUFCBJ-HXUWFJFHSA-N 395.434 4.282 0 40 GIAB O=c1/c(=C\c2cccc(Oc3ccccc3)c2)sc2nnc(-c3ccccc3)n12 5072136 OHBHDFHXVJFWLD-HMMYKYKNSA-N 397.459 4.158 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc4c(c2)OCO4)N3)C1 5274740 BZOXZGJVHGZOBZ-XIKOKIGWSA-N 384.501 4.482 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)n1cnc2ccccc2c1=O 5321358 SOEVYRLAKOUXOX-INIZCTEOSA-N 375.350 4.005 0 40 GIAB CC[C@@H](c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 5499957 SCZBGHIZLUMOQC-FQEVSTJZSA-N 383.923 4.220 0 40 GIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2ccccc2c1 5510147 WHQIFVKDCVJRNQ-UHFFFAOYSA-N 376.456 4.339 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(C)c(C)c2)c1 5894118 DYHSCMLSGSDYPF-UHFFFAOYSA-N 391.562 4.143 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 6826415 OKOMBFXIIGOZPO-UHFFFAOYSA-N 391.905 4.394 0 40 GIAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COCc2cc(-c3ccc(F)cc3)on2)C1 6876417 GODKQIZZFLFZQP-AVRDEDQJSA-N 386.467 4.425 0 40 GIAB CCOP(=O)(OCC)[C@@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl 6881561 CLGGSFHPJXVUFP-SNVBAGLBSA-N 394.644 4.440 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)Cc2ccc(OC)c(OC)c2OC)CC1 7436356 HMSUKPOEMMJJFA-UHFFFAOYSA-N 377.525 4.366 0 40 GIAB COc1cccc(CNn2c(C)n[nH]c2=S)c1OCc1ccc(Cl)cc1 7602674 JOQVUWCZSCXSFM-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 7608222 GDVKTURQCOGCTK-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Fc1cccc(-c2nnn3c2nc(NC[C@H]2CCCO2)c2cc(Cl)ccc23)c1 7615890 KAGGJNHCEYLPRT-OAHLLOKOSA-N 397.841 4.328 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)CC1=O 7929360 SOGVCOFGKOFAAT-KRWDZBQOSA-N 381.472 4.476 0 40 GIAB Cc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc3ccccc3c2)CC1 8041885 ZTUQUGHLSHGYOR-UHFFFAOYSA-N 386.495 4.460 0 40 GIAB CCc1ccc(N2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1 8085655 NPAHAUQSVOSTQE-UYRXBGFRSA-N 392.411 4.034 0 40 GIAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC[C@@H]1CCCO1 8133157 OYHIRNWZCNVTPH-ZFWWWQNUSA-N 399.541 4.134 0 40 GIAB O=C(NCCOc1ccc(Cl)cc1)c1cc(C2CC2)nn1-c1ccccc1 8341104 RGPCXZZVYGUTSR-UHFFFAOYSA-N 381.863 4.212 0 40 GIAB Cc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 8416327 IVHDDISXNSZSME-ZWNOBZJWSA-N 394.426 4.035 0 40 GIAB CCN(Cc1ccccc1)Cc1c(C)nc2ccc(N3CCOCC3)cc2c1O 8717444 OUBCXLDETCTBJU-UHFFFAOYSA-N 391.515 4.108 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H]([C@@H]2CCCCN2C(=O)c2ccccc2)C1 8753649 GUAVLZRIQOOKMK-IRLDBZIGSA-N 394.490 4.373 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1SC[C@@H]1CCCO1 9549131 JCAOMVBHGQCXHU-SFHVURJKSA-N 396.512 4.337 0 40 GIAB CCN(CCCNC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccccc1 9920242 NTARBLRLDOVTOC-UHFFFAOYSA-N 380.517 4.181 0 40 GIAB O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1cccc2ncccc12 10202722 TVUDBGMGMBHNDI-UHFFFAOYSA-N 386.860 4.162 0 40 GIAB COc1ccc([C@H](NC(=O)Cn2ccc3ccc(F)cc32)c2ccncc2)cc1 12148493 DASKBSOOBFQQRX-QHCPKHFHSA-N 389.430 4.090 0 40 GIAB Cc1cc(-c2cnc(NCCCN3CCC[C@@H](C)C3)nc2-c2ccco2)on1 12184352 JDADIFANMDHFMD-OAHLLOKOSA-N 381.480 4.234 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)c(OC)c1 12296593 OWDQLBMDFIMBEY-SFHVURJKSA-N 394.423 4.442 0 40 GIAB biogenic O=c1c2oc3nc(-c4ccco4)c4c(c3c2ncn1Cc1ccccc1)CCC4 12324427 IFSFNTBMAOMENW-UHFFFAOYSA-N 383.407 4.335 0 40 GIAB C=Cc1ccc(COC(=O)c2nnn(-c3ccc(OC)c(Cl)c3)c2C)cc1 12416112 XHAARIFWKHSRJN-UHFFFAOYSA-N 383.835 4.238 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 12521655 OHOCERLDTFGBNS-ZDUSSCGKSA-N 395.286 4.236 0 40 GIAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 12568295 KEEXJOUTWAAFLF-FUHWJXTLSA-N 391.540 4.454 0 40 GIAB CC(=O)c1c(C)nc(C)nc1S[C@@H](C)C(=O)Nc1cc(Cl)ccc1C 12741128 UCEJMCKLBBPWRV-LBPRGKRZSA-N 377.897 4.377 0 40 GIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(CC)cc1 12852633 JKEKNCWAISSBNP-CCEZHUSRSA-N 389.499 4.328 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(SC(F)F)cc1 12998073 NPLFJLKCANAMPV-UHFFFAOYSA-N 392.427 4.146 0 40 GIAB C[C@@H](Oc1ccc2ccc(=O)oc2c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 13003562 MUFNTNHXSZKIGK-LLVKDONJSA-N 393.317 4.098 0 40 GIAB Cc1cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c2c(C)nn(C)c2n1 14169868 CTDBFIAMBZCPTI-NRFANRHFSA-N 384.483 4.299 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1 16024008 BZUCRAMEQNPLAL-OAHLLOKOSA-N 376.456 4.106 0 40 GIAB O=S(=O)(NCc1ccccc1)c1c(Cl)cc(Br)cc1Cl 16089051 CAGCYZJDZCJURW-UHFFFAOYSA-N 395.105 4.234 0 40 GIAB N[C@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 16927035 FBRZWQGBQSPUMV-HSZRJFAPSA-N 388.511 4.150 0 40 GIAB CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1nccc2ccccc12 19589248 ZQVSOHAEZZAPPS-MQSCRBSSSA-N 389.474 4.076 0 40 GIAB O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc2c(c1)ncn2C1CC1 19663035 FXEYQLXETKIMBL-UHFFFAOYSA-N 389.484 4.260 0 40 GIAB CC[C@H](c1ccc(F)cc1)N(C)C(=O)c1sc2ncn(CC)c(=O)c2c1C 19717332 WHSXBFZRBCFPSV-OAHLLOKOSA-N 387.480 4.149 0 40 GIAB CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 22001805 BGHVPSAAFKIBID-NIYFSFCBSA-N 384.409 4.324 0 40 GIAB in-vitro COC(=O)c1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)oc1C 22018250 OUTYGQMBDMGFSH-NRFANRHFSA-N 390.439 4.450 0 40 GIAB O=C(Oc1cc(Cl)ccc1Cl)c1cccc(NC(=O)[C@H]2CCCO2)c1 22961958 UIBNFQRPGNXTAK-OAHLLOKOSA-N 380.227 4.330 0 40 GIAB O=C(c1ccc(F)c(F)c1)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 23140276 YWQVVSFYGLQEKR-GFCCVEGCSA-N 375.400 4.096 0 40 GIAB CCOC(=O)c1ccc(O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 24090357 XCXQSYHRPICZPI-HNNXBMFYSA-N 383.444 4.108 0 40 GIAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1 24768453 UEEJVLHYLNLSGC-FQEVSTJZSA-N 389.411 4.109 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2ccc(Cl)cc2)cc1 26311009 WHHBAYGQARTJCG-HNNXBMFYSA-N 380.941 4.221 0 40 GIAB CCOc1ncccc1CNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 30309031 YGHAOUNQKWZEOF-UHFFFAOYSA-N 381.501 4.080 0 40 GIAB CCc1cc2c(N(Cc3ccc(C(=O)NC4CC4)cc3)C3CC3)ncnc2s1 32779259 PSDYECJQLWDXAN-UHFFFAOYSA-N 392.528 4.315 0 40 GIAB O=C(Nc1cccc(Oc2cnccn2)c1)c1cc(Br)ccc1F 32817542 GDRFATDMUVHOMD-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB O=C(c1cc(F)ccc1Br)N(C[C@H]1CCOC1)c1ccccc1 32827490 WLYPINQOJMNHGD-CYBMUJFWSA-N 378.241 4.272 0 40 GIAB Cc1ccccc1CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 37133242 WCWXGAGKAKABAF-UHFFFAOYSA-N 386.498 4.039 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCOc2cccc(C)c2C)cc1OC 40070168 AQYTXGFKPGKKPA-LJQANCHMSA-N 383.488 4.453 0 40 GIAB Cc1ccc([C@@](O)(CCNCc2ccc(OC(F)(F)F)cc2)C(F)(F)F)o1 40088627 GJEHUXBGOCWKGD-HNNXBMFYSA-N 397.315 4.416 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc3ccccc3nc2Cl)C1 40434391 YRVZVURHHYSPTM-CYBMUJFWSA-N 376.888 4.342 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c(C)c1 44875434 UJKAXBIQMCQVAT-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCC[C@@H]3c3cccc(Br)c3)nc12 48355425 DEHCGMYNICNMDJ-GOSISDBHSA-N 398.304 4.103 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCN1CCCC[C@@H]1C 58953665 SAHJEIVYOSRXLB-ZDUSSCGKSA-N 377.941 4.376 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(-c2nnc3n2CCCC3)cc1 66802871 VMOBTWNXHQWTJZ-UHFFFAOYSA-N 385.471 4.334 0 40 GIAB Cc1ccccc1N1CCN(c2nccn3nc(-c4ccc(F)cc4)cc23)CC1 67285041 DXKNSEMSGUHASV-UHFFFAOYSA-N 387.462 4.170 0 40 GIAB CCc1nccn1-c1nccnc1[C@@H]1CCCN(CCCc2ccccc2)C1 72350651 ZXIMSDYLJZQBKC-HXUWFJFHSA-N 375.520 4.037 0 40 GIAB Cc1nc([C@@H]2CCCN2C(=O)C(C)C)nc2c1CCCN2Cc1ccc(F)cc1 72373798 BEQGHKPUBUCYFV-FQEVSTJZSA-N 396.510 4.196 0 40 GIAB COc1ccc([C@H]2CN(CCCc3ccccc3)[C@@H]3CCCN(C(C)=O)[C@H]23)cc1 72391580 MULUNFJXUALMND-UBFVSLLYSA-N 392.543 4.107 0 40 GIAB O=C(Cc1ccc(F)cc1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607116 RRVLIQDBRNEXHY-UHFFFAOYSA-N 378.451 4.058 0 40 GIAB COc1ccc(C(=O)Nc2c(C)cccc2-c2nc3ccccc3[nH]c2=O)cc1 96118925 XGMWNQREQZWUMH-UHFFFAOYSA-N 385.423 4.159 0 40 GIAB C[C@@H]1CCO[C@H]1C(=O)Nc1c(-c2ccc(Cl)cc2)c(C(F)(F)F)nn1C 97019253 VLEWURBNCXBCRQ-NOZJJQNGSA-N 387.789 4.123 0 40 GIAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N(Cc1ccccc1)Cc1ccccc1)OC2=O 100713445 SWKMHOXMQSEHBX-ZEQRLZLVSA-N 377.484 4.337 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2ccc(F)cc2)C[C@@H](c2ccccc2O)C1 102609793 LNAJKDNDZXPAAL-XCLFUZPHSA-N 376.391 4.188 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1 216436603 PEOQALAAGAKXLH-NSHDSACASA-N 381.881 4.485 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccc3ccccc3c2)c(OC)c1OC 222750901 FTOAAXCQGBSOBH-ACCUITESSA-N 377.440 4.195 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)cn1 222953489 XEBZIWOXEQWURE-RTWAWAEBSA-N 391.544 4.348 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC 223406260 ALRKWWLNCFIFQA-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1ccc(-c2ccccc2)cc1 224352165 DXAUQJYODXSOOR-UHFFFAOYSA-N 387.487 4.062 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224636358 IVAWETUFPAGQNF-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB CSc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)C(C)C 224849425 GEIFPEVXKUQQEW-UHFFFAOYSA-N 396.578 4.172 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccc(F)cc2)CC1 225112316 PPJYBDLNXLXXGA-QHCPKHFHSA-N 396.506 4.211 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225163314 MZISMWPGKSZYPS-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB COc1cccnc1NC(=S)NCc1ccc(OCc2ccc(F)cc2)cc1 225535758 UELAVGNULPZJPJ-UHFFFAOYSA-N 397.475 4.295 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1 225995936 YJRYJIJCUCWFPG-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB COc1ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc1Cl 226300611 LOEKIQQNBQNWCX-UHFFFAOYSA-N 388.052 4.081 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@H]2CCCN2C(=O)c2ccc(F)cc2)n1 257289440 PYPCVASEIPUFSK-LJQANCHMSA-N 380.423 4.173 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(OC)cc3C)N21 260766339 JRSDBXNZBZJNKR-UAOJZALGSA-N 383.517 4.387 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccco4)cc3O)oc2c1 408627725 NGLUFUIFKAWZQK-UHFFFAOYSA-N 393.424 4.229 0 40 GIAB CCc1s/c(=N\C(=O)c2ccc(OC)cc2)n(C)c1-c1ccc(OC)cc1 409195233 GNRNJLVDZJRKIF-DQRAZIAOSA-N 382.485 4.074 0 40 GIAB Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 409383995 UIEKMAZNOVFYJR-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB O=C(N=c1[nH]nc(-c2ccccc2)s1)N1CCC[C@H]1/C=C/c1ccccc1 504508649 DVBHBDDCLOZLRY-JKGDOXCYSA-N 376.485 4.337 0 40 GIAB CC(C)(NC(=O)Nc1ccccc1-c1cccs1)c1nnc2n1CCCC2 572595301 NITYUAICEXACST-UHFFFAOYSA-N 381.505 4.400 0 40 GIAB Cn1c(SC[C@H]2CCOC2)nc2scc(-c3ccccc3Cl)c2c1=O 643090830 ZOLNHSBCOZZQEN-NSHDSACASA-N 392.933 4.444 0 40 GIAB CCN(CC)C(=O)CN1CCCCCOc2ccccc2Oc2ncccc2C1 643575882 ROBCDPJAVIMJBW-UHFFFAOYSA-N 397.519 4.107 0 40 GIAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCC(F)(F)F)C2 643575905 NWPHYWNYSGVITP-MSOLQXFVSA-N 397.485 4.415 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)c3cc(-c4cccnc4)nn3C)cn2)cc1 1527154141 IGYWRSVBKNWWTG-UHFFFAOYSA-N 385.427 4.230 0 40 GIAB COc1ccc(Cl)c(C(=O)N2CCc3ncnc(-c4ccsc4)c3C2)c1 1565555944 JXPHFUFTHGWHGK-UHFFFAOYSA-N 385.876 4.066 0 40 GIAB C[C@@H](NC(=O)c1cccs1)C(=O)NCc1cccc(Oc2ccccc2F)c1 1644387966 ZJVNPAZNSHRUEB-CQSZACIVSA-N 398.459 4.114 0 40 GIAB CN(Cc1ccncc1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]21 2055746336 PSRITDFXKJNJLK-HMXCVIKNSA-N 383.923 4.108 0 40 GIAB O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@@H](c2cccs2)O1 710008 QKOUIVDGEKTHKD-WIYYLYMNSA-N 381.453 4.299 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 825821 VYYZCLFKIMETMA-QGZVFWFLSA-N 391.254 4.365 0 40 GIAB CCOc1cc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc(OCC)c1OCC 945510 KUQLUXGEJKNWON-UHFFFAOYSA-N 392.477 4.103 0 40 GIAB O=S(=O)(c1ccc(-c2ccc(Br)cc2)cc1)N1CCCCC1 1428422 GTIXNKZJNLOYCG-UHFFFAOYSA-N 380.307 4.291 0 40 GIAB CCCOc1ccc(Cc2c(Cl)nc(SC)nc2N2CCOCC2)cc1 2262076 LAALVUNUXLOTMD-UHFFFAOYSA-N 393.940 4.068 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1ccc(C)cc1Br)c1ccccc1 2633912 LMDXPTQWZWHEFA-HNNXBMFYSA-N 390.277 4.433 0 40 GIAB Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1Cc1ccccc1 2642825 FDTJXJDLAWDMSN-UHFFFAOYSA-N 394.544 4.164 0 40 GIAB O=c1[nH]c(CSc2nnc(-c3ccccc3)o2)nc2sc3c(c12)CCCC3 2651626 CZPOLYJZKURFGZ-UHFFFAOYSA-N 396.497 4.206 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3cccn3C)ccc21 3437450 LDANTZXLIGZCNP-HNNXBMFYSA-N 389.455 4.337 0 40 GIAB Cc1ccc([S@@](=O)c2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 4054058 SPWZDTMDHDNPLN-SANMLTNESA-N 399.537 4.315 0 40 GIAB COCCn1c(SCC(=O)c2ccccc2)nnc1-c1c[nH]c2ccccc12 4138702 UGRRNKCCMOQJQT-UHFFFAOYSA-N 392.484 4.048 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cn2N)c(C)c1 4251970 PSEYDHUYSBWNMK-MRXNPFEDSA-N 380.517 4.308 0 40 GIAB CNC(=O)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(C)cc1 4497968 WDTPTOXXOLDMML-JWGURIENSA-N 386.451 4.304 0 40 GIAB Cc1sc2nc(C(C)C)n3c(SCC(=O)OC(C)C)nnc3c2c1C 4848136 XOCUIEYBHBYEIK-UHFFFAOYSA-N 378.523 4.123 0 40 GIAB CN(C)CCn1cnc2c(c1=N)[C@@H](c1ccccc1)c1ccc3ccccc3c1O2 5347509 JMVPGTMDXJCBNX-NRFANRHFSA-N 396.494 4.363 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C(C)C)c3C)n2C)cc1 6078032 LKCFWWHAXRMPCM-UHFFFAOYSA-N 398.532 4.465 0 40 GIAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCc2ccccc2)s1 6495945 XVKBACLSWXLMGO-CLFYSBASSA-N 397.481 4.211 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccccc2)cc1 6679264 FTXOXDNKTQEHJO-KUHUBIRLSA-N 379.485 4.353 0 40 GIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)cc1 6913947 RWUUFSDVJLYGPZ-UHFFFAOYSA-N 387.482 4.311 0 40 GIAB Cc1cc(C)cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1 7474727 NBAZKWRJMQIHQP-ZHZULCJRSA-N 385.427 4.187 0 40 GIAB S=c1[nH]ncn1NCc1cc(Br)ccc1OCc1ccccc1 7602566 MTBVTWFDYUGYHQ-UHFFFAOYSA-N 391.294 4.026 0 40 GIAB COc1ccc2oc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c(C)c2c1 7808984 XIERABCCWHXJRD-UHFFFAOYSA-N 398.503 4.005 0 40 GIAB CCc1n[nH]c(=S)n1NCc1ccc(OCc2cccc(C)c2)c(OC)c1 8339140 RQUQLBJKNOODGZ-UHFFFAOYSA-N 384.505 4.143 0 40 GIAB COc1ccc(C(C)(C)C)cc1N[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 8390781 ZEJJTHXFZIVTSX-AWEZNQCLSA-N 383.492 4.390 0 40 GIAB CCC1=C(C(=O)OC)[C@H](c2cccc(Cl)c2Cl)n2nc(SC)nc2N1 8843481 KLYCTMSYSZVRDZ-ZDUSSCGKSA-N 399.303 4.159 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cccc(OCC)c1 8917081 YAHSVCJEKLXIQK-FQEVSTJZSA-N 377.440 4.455 0 40 GIAB COc1ccc(C)cc1CCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 9603675 CGGYUFYLKBZVQT-UHFFFAOYSA-N 392.503 4.179 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 9695012 XQJHNWAGUVCVRV-UHFFFAOYSA-N 381.881 4.239 0 40 GIAB COc1cccc(C(=O)N(C(=O)N2CCCCC2)c2ccc(C)cc2)c1OC 10254511 ROXAWFIKYROFJV-UHFFFAOYSA-N 382.460 4.265 0 40 GIAB Cc1ccccc1[C@H](NC(=O)c1c(-c2ccncc2)noc1C)c1ccncc1 12148497 XZNINIRKYMEGQV-OAQYLSRUSA-N 384.439 4.268 0 40 GIAB COc1c(Br)cc(F)cc1NC(=O)[C@@H](C)Oc1ccc(C)cc1 12734822 KGEHUQRALIBNBT-LLVKDONJSA-N 382.229 4.311 0 40 GIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@@H](C)c2ccccc2)cc1 12779262 RSVGSKHMHQMBMV-HNNXBMFYSA-N 396.516 4.226 0 40 GIAB COc1cc(CCC(=O)N[C@@H](C)c2cccc(Br)c2)cc(OC)c1 12983498 WAMPUVLBEAVCHE-ZDUSSCGKSA-N 392.293 4.276 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)/C=C/c2cccc3cccnc23)C1 13003225 MCMSEQXRGWNYEL-AIGDTVQASA-N 385.467 4.125 0 40 GIAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccncc1 13152296 IBXQASRNSVVFOE-KAOXLYBCSA-N 380.447 4.325 0 40 GIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(F)cc4)c3)nn12 13483802 DFCCMGCFRRCTFC-UHFFFAOYSA-N 381.436 4.115 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nccs1 16641230 UZAGYPIFAVOXTJ-ZDUSSCGKSA-N 386.304 4.233 0 40 GIAB COc1ccccc1OCCC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1 16967189 YSXISKQJERJDLS-GOSISDBHSA-N 381.476 4.244 0 40 GIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cccnc1O 18107341 STRZCBDJRJFDOX-UHFFFAOYSA-N 387.233 4.082 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18210099 PCNQEOOTUOHJID-BDTNDASRSA-N 384.435 4.046 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCCn2nc(C)cc2C)cc1 19574204 CGECFXGJBPSPQG-WMIMKTLMSA-N 395.547 4.377 0 40 GIAB COc1ccc(CN(CCN(C)C)Cc2cccs2)cc1Br 19582536 JWBXJIJMJPFKFU-UHFFFAOYSA-N 383.355 4.083 0 40 GIAB COc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1OC 20258905 WKNYNEXHKGOABR-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB Cc1cccnc1NC(=O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O 20726129 JZUFPHPTSPBQOK-UHFFFAOYSA-N 380.444 4.076 0 40 GIAB C[C@@H](NC[C@H](c1ccccc1)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 22793306 GUNZLIHKKYTFCQ-FZKQIMNGSA-N 380.319 4.213 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccs1 23435563 VFMHOQHISVQMEV-DZGCQCFKSA-N 376.909 4.131 0 40 GIAB Cc1cc(C(=O)CN2CCOCC2)c(C)n1C(c1ccccc1)c1ccccc1 23881653 STOWZCRUPHLVOV-UHFFFAOYSA-N 388.511 4.258 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(CN2CCOCC2)c1 30863429 ZWEUDOSWAUGFQQ-UHFFFAOYSA-N 398.812 4.443 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)NCc2ccc(OC(F)(F)F)cc2)c1 31041928 QCSNVNUKAWEZDB-GFCCVEGCSA-N 395.381 4.104 0 40 GIAB Cc1cccc(OCC(=O)Nc2nonc2-c2ccc3c(c2)CCCC3)c1C 32594080 USABEUKWMSYPRY-UHFFFAOYSA-N 377.444 4.250 0 40 GIAB CCN(CC)CCCNC(=O)c1ccc(COc2ccc3ccccc3c2)o1 32648007 FJFBIYWGGFNQIR-UHFFFAOYSA-N 380.488 4.474 0 40 GIAB CCOc1ccc(-c2nc(CC(=O)Nc3cc(C(C)(C)C)nn3C)cs2)cc1 32786865 LJULRARZQGZKQV-UHFFFAOYSA-N 398.532 4.421 0 40 GIAB COc1cccc(COC(=O)COc2ccc(-c3ccccc3)cc2)c1OC 32990852 CQEPNVDQXTUBCV-UHFFFAOYSA-N 378.424 4.493 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(OC[C@H]2CCCO2)cc1 33028419 KMDRHNOYUWFBEN-OAQYLSRUSA-N 378.472 4.019 0 40 GIAB C[C@H]1CN(c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cn2)C[C@H](C)O1 36759984 MZYRHWGDKPVGTE-RYUDHWBXSA-N 380.275 4.254 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(CSc2ccccc2F)s1 40071061 UEZIXBBVAVWWBU-UHFFFAOYSA-N 377.441 4.039 0 40 GIAB CC(C)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 40090955 JOFLJROBNOOROQ-FNORWQNLSA-N 383.319 4.112 0 40 GIAB CCc1nn2c(ncc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccccc1 40387831 ZPMYOMXFGAFKII-UHFFFAOYSA-N 380.451 4.322 0 40 GIAB O=C(NCc1ccccc1-n1ccnc1)c1ccccc1OCc1ccccc1 44844844 MTTKMUJTIJHKKE-UHFFFAOYSA-N 383.451 4.381 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1 48104575 DSLLJODDOZVSKW-HXUWFJFHSA-N 393.491 4.435 0 40 GIAB O=C(COC(=O)c1cc(Br)c[nH]1)c1ccc2c(c1)-c1ccccc1C2 48234394 CCMCTFHGFNVUCV-UHFFFAOYSA-N 396.240 4.388 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1 48345848 MUUZXWBOCVRLKN-UHFFFAOYSA-N 385.508 4.006 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)N1CCC[C@@H]1c1ccc(Br)cc1 55860746 RXDBXRBGEOZSTN-OAHLLOKOSA-N 397.313 4.027 0 40 GIAB CN(Cc1nnc2ccccn12)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 58159869 YQDFXZIQDWERDM-NRFANRHFSA-N 388.496 4.221 0 40 GIAB COc1ccc2nc(Cc3nc(-c4ccc(Cl)cc4)cs3)[nH]c(=O)c2c1 63580736 XIWPIXSFLZADKY-UHFFFAOYSA-N 383.860 4.299 0 40 GIAB Cc1sc2ccccc2c1[C@@H]1CC(=O)Nc2cc(N3CCNC3=O)ccc21 65375793 CIPXYHUTKOVLQW-MRXNPFEDSA-N 377.469 4.213 0 40 GIAB O=C1C[C@@H](c2cccc(F)c2)c2c(c(C(=O)O)cn2-c2cccc(Cl)c2)N1 66087470 JBBZAAQAPQFFAK-HNNXBMFYSA-N 384.794 4.442 0 40 GIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1ccncc1 71283080 ACFLVORJKNITIX-INIZCTEOSA-N 379.287 4.217 0 40 GIAB CC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1 71415932 IPLSESRVVPUZSI-UHFFFAOYSA-N 375.334 4.145 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2nc(-c3ccccc3F)c[nH]2)cc1 72305172 LFUWJISPVODBBQ-FQEVSTJZSA-N 378.451 4.300 0 40 GIAB Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCCN(Cc3ccnn3C)C2)n1 72352029 OLEXUAWVDRJHFW-KRWDZBQOSA-N 379.483 4.386 0 40 GIAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)n1 72378826 MXVACAVAAKPFMK-FQEVSTJZSA-N 378.451 4.011 0 40 GIAB CN(c1ccc(NC(=O)[C@@H](c2cccnc2)N(C)C)cc1F)C1CCCCC1 78985138 UNRDAPIHDMRDHH-OAQYLSRUSA-N 384.499 4.231 0 40 GIAB O=S(=O)(Cc1ccc(F)c(Cl)c1)N[C@H](c1ccccc1)c1ccccn1 84525046 PMSBSQODFQTEHI-LJQANCHMSA-N 390.867 4.083 0 40 GIAB C[C@H](NC(=O)[C@H]1CSCN1C(=O)c1ccccc1)c1cccc2ccccc12 84656354 HIJYWKBHRHTSBX-HRAATJIYSA-N 390.508 4.232 0 40 GIAB c1ccc(COC2CCN(Cc3ccc(OC[C@@H]4CCCO4)cc3)CC2)cc1 89836670 JOMIZDAGPXTUOF-DEOSSOPVSA-N 381.516 4.426 0 40 GIAB CC(C)n1cnc2c1[C@H](C(=O)NC1CCCCCC1)N(Cc1ccccc1)CC2 96037540 XXNZVBYXPQVHOM-HSZRJFAPSA-N 394.563 4.402 0 40 GIAB COc1ccc2c(ccn2CCC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1 96223542 RYFHAFZDJKVWJN-QFIPXVFZSA-N 390.487 4.430 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2nnc(-c3cccnc3)o2)CC1)c1cccc(F)c1F 100155865 FWCFNCAKYNGNCD-OKILXGFUSA-N 398.413 4.114 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1C 102592389 ZQFBKYWDSCROIE-IDPBPBMLSA-N 388.467 4.091 0 40 GIAB CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)Nc3ncnn32)cc1 104191606 FEPAYXGJEZOWOQ-CWFSZBLJSA-N 375.476 4.060 0 40 GIAB COc1ccc(COCc2cccc(NC(=O)c3ccc(N(C)C)nc3)c2)cc1 125824412 UNKNJCHWYJDGAX-UHFFFAOYSA-N 391.471 4.125 0 40 GIAB CNc1cc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCCCCC2)ccn1 141577994 GPEKTDOYHUYOFF-IBGZPJMESA-N 386.927 4.124 0 40 GIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 205725674 MBOYZIQWXCSKMP-LDADJPATSA-N 397.452 4.467 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)CSCc3ccc(F)cc3)n2)c1 219264013 KOAQUDDJQLPBHP-UHFFFAOYSA-N 385.464 4.076 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219334429 BTELUUWXDPVIQH-FQEVSTJZSA-N 393.487 4.478 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 223119949 NSYFERJVIOSGLQ-FQEVSTJZSA-N 394.559 4.220 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@@H](C)Oc1cccc2c1CCCC2 224404646 GQPGMJKLKOTUOB-GOSISDBHSA-N 381.516 4.480 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224868073 YIPODFDWOUJREV-SFHVURJKSA-N 384.495 4.010 0 40 GIAB CC(C)Oc1cccc(CNC(=O)c2cccc(I)c2)c1 224963732 FTOIYRSCJGMLTR-UHFFFAOYSA-N 395.240 4.008 0 40 GIAB CCOC(=O)C1(c2ccc(NC(=O)c3cc(-c4ccccc4)on3)cc2)CC1 225898227 ZLCWASXDSQZYAC-UHFFFAOYSA-N 376.412 4.189 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(C(C)(C)C)cc3)o2)cc1 408714209 LHYFUCSMQKRPNC-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB CCn1cc(CN(C)[C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cn1 532580296 OINGZHKJIHAGIJ-KRWDZBQOSA-N 378.476 4.154 0 40 GIAB Cc1ccc(CC(=O)N2Cc3cccc(C)c3NCC[C@H]3CC[C@@H](C2)N3C)cc1 643574148 FMJUPCOCXWOMKP-PKTZIBPZSA-N 391.559 4.153 0 40 GIAB CCN(Cc1ccccc1NC(=O)N[C@H](C)C1CCC(F)(F)CC1)C(C)=O 653937410 JHYFTFFTXHIRPD-CQSZACIVSA-N 381.467 4.391 0 40 GIAB Cc1ccc(CN2CCCN(C(=O)c3cc(Cl)nc(Cl)c3)CC2)cc1 1115839420 DAMMQONSRWFREB-UHFFFAOYSA-N 378.303 4.045 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)CC1 2037949787 PVBJBXYGGRPFEU-UZSDIVCKSA-N 395.971 4.121 0 40 GIAB Cc1cc(NC(=S)NC(=O)C(C)(C)C)cc(-c2nc3ccccc3o2)c1O 623827 VRLYOPMUPZXACK-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 646438 URDAEZOLEWVBBG-SFHVURJKSA-N 379.851 4.168 0 40 GIAB O=C1c2ccccc2-c2ccccc2C(=O)C1(Br)Br 1620169 INTRKBKDQDYPHE-UHFFFAOYSA-N 380.035 4.219 0 40 GIAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 2396763 ZWSBTWNCXIMKEJ-HXOBKFHXSA-N 398.237 4.146 0 40 GIAB CCOC(=O)c1c(NC(=O)c2noc3c2CCCCC3)sc2c1CCCC2 2498139 HUBONQUHTZNONX-UHFFFAOYSA-N 388.489 4.313 0 40 GIAB Cc1ccc([C@]2(C)NC(=O)N(Cc3csc(-c4ccccc4)n3)C2=O)cc1 2725790 VOZLIRIFIUOICO-NRFANRHFSA-N 377.469 4.086 0 40 GIAB COc1ccc(Cc2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1 2930848 FLSLNURIOLGJAQ-UHFFFAOYSA-N 375.384 4.181 0 40 GIAB CC(C)Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F 3457756 RLAMKKJBERRSAT-UHFFFAOYSA-N 390.528 4.281 0 40 GIAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)[C@H]1COc2ccccc2O1 4088529 GSADNJOZEXKTBS-OAHLLOKOSA-N 395.465 4.198 0 40 GIAB aggregator CCOC(=O)[C@@H](C)Oc1ccc2oc(=O)c(-c3ccc(OC)cc3)c(C)c2c1 4340670 XGZCPHVJBTVGSY-CQSZACIVSA-N 382.412 4.107 0 40 GIAB biogenic CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(CC)cc2)N3)C1 4554871 XZEYCAKYVCJVLV-QGZVFWFLSA-N 385.489 4.254 0 40 GIAB C[C@@H](CC(=O)NCc1ccccn1)CC(=O)N(c1ccccc1)c1ccccc1 4677180 HXUXMDXWOHSUTL-IBGZPJMESA-N 387.483 4.479 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1 5099263 YJACSDNHXXKFMP-UHFFFAOYSA-N 384.863 4.290 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cccc(F)c1 5185928 RKAOMKKNZOGBIC-UHFFFAOYSA-N 375.403 4.393 0 40 GIAB CCCC[C@H](CC)CN[C@@H](CC(=O)Nc1ccccc1Br)C(=O)O 5258466 BUYLNWKMJRDLDH-BBRMVZONSA-N 399.329 4.037 0 40 GIAB O=C(CCC(=O)N/N=C/C1=C(Cl)CCCC1)N/N=C/C1=C(Cl)CCCC1 5373926 SDFWVOWSDZTRQY-XHQRYOPUSA-N 399.322 4.104 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C)cc2)NC(=O)N1 6049504 YQYJIPUXVLFECI-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB CCCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 6264452 LGGZNLJSJKUWJK-UHFFFAOYSA-N 384.295 4.429 0 40 GIAB CC(=O)c1cccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 6313313 NNCPSSGYJLVTOZ-UHFFFAOYSA-N 375.424 4.486 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)c3ccc(OC)cc3OC)c(C)c2c1 6351556 UXASXBCUWMQUBD-UHFFFAOYSA-N 398.411 4.197 0 40 GIAB COc1ccc(F)cc1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 6531915 BEPIVMLGKWHMGE-UHFFFAOYSA-N 397.475 4.327 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 6629802 ZOXHIKNOXMDPJR-UHFFFAOYSA-N 380.517 4.203 0 40 GIAB C[C@H]1CCN(C(=O)CSc2ccc3c(c2)OCCO3)c2ccccc2S1 6916280 WTQJFZSYDNRFBI-AWEZNQCLSA-N 387.526 4.467 0 40 GIAB COc1ccc(CNC(=O)CSCc2c(F)cccc2Cl)cc1OC 7094341 QOAUTBUTUOQGJU-UHFFFAOYSA-N 383.872 4.046 0 40 GIAB O=C(Cc1ccccc1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1 7424500 LAORECRCEWRPHQ-UHFFFAOYSA-N 394.475 4.298 0 40 GIAB CCc1ccc(CC)c(C(=O)CSc2nc3c4ccccc4ncn3n2)c1 7786588 JUNPERQTOVLWOD-UHFFFAOYSA-N 376.485 4.377 0 40 GIAB CCc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)cc1 8086022 ULMZOUQZLKDUPY-UHFFFAOYSA-N 377.396 4.117 0 40 GIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 8157368 QKWOQRHJMPXVKS-LJQANCHMSA-N 376.378 4.371 0 40 GIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1 8168555 KSGQLCKNEOXKET-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 8291325 YMUHOWABJPKMCB-UHFFFAOYSA-N 390.505 4.057 0 40 GIAB O=C(NC1CCCCC1)[C@H]1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1 8382944 ROKXUFMACKOTAE-HXUWFJFHSA-N 382.891 4.486 0 40 GIAB COc1cccc(-c2nc(O)c3c4ccccc4c(=O)n(Cc4ccccc4)n23)c1 8391738 YSRPDEDWEZRJDQ-UHFFFAOYSA-N 397.434 4.079 0 40 GIAB COc1cc(CN(CC(=O)Nc2ccccc2F)C2CC2)ccc1OC(F)F 9113273 CBRRTBSSKIDJDP-UHFFFAOYSA-N 394.393 4.039 0 40 GIAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccncc2)cc1C 9461654 RXTRWMKLJXUUKB-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2cccs2)CC1 9741981 OWAHPTGOUXUFSV-GOSISDBHSA-N 383.517 4.356 0 40 GIAB O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2nccs2)CC1 11187463 PBHIVANDGRWBSB-UHFFFAOYSA-N 381.885 4.113 0 40 GIAB Cc1ccccc1OCCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21 11667129 ISKVRZZEPOMBIY-UHFFFAOYSA-N 389.455 4.289 0 40 GIAB CC(=O)Nc1c(C)cccc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12 11812173 BXYCKHWDQWQIBU-UHFFFAOYSA-N 379.412 4.034 0 40 GIAB Cc1sc2nc([C@@H]3CCCN(C(=O)c4ccccc4F)C3)nc(O)c2c1C 12144831 DAZOTZLKHSRFBK-CYBMUJFWSA-N 385.464 4.173 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc2N1 12160811 RUUDAUZDDNZMRE-CXAGYDPISA-N 398.473 4.477 0 40 GIAB c1ccc(-c2cnc(-c3ccncc3)c(CNCCOC[C@@H]3CCCO3)c2)cc1 12233868 WWLBCWOMASQRME-QHCPKHFHSA-N 389.499 4.096 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1Cn1ccnc1 12535451 BHKKBWCBYNVYBH-UHFFFAOYSA-N 381.479 4.457 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)Cc1csc2nc(-c3ccccc3)cn12 12551203 MWOUPBFMDNCYKW-OAHLLOKOSA-N 391.496 4.491 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cccs1 12729346 OSXDKVDVUDAUIR-LJQANCHMSA-N 393.512 4.033 0 40 GIAB CC(C)c1ccc(-c2nc(C(=O)N3CCN(c4nccs4)CC3)cs2)cc1 12821717 HRPGQXYLHAVPGO-UHFFFAOYSA-N 398.557 4.352 0 40 GIAB COc1cc(C(=O)N2c3ccccc3C[C@@H]2C)cc(OC)c1Br 12973965 FOWSJGRJUNZVBW-NSHDSACASA-N 376.250 4.058 0 40 GIAB O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(c2ccccc2Br)C1 12987063 SWZBMEKBGMUTLB-LLVKDONJSA-N 393.668 4.094 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C1 13408474 CQNXXURIGGLIOE-POBGKJHXSA-N 376.537 4.281 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3ccc(NC(=O)C4CC4)cc3)ccc2c1 15136490 LVZWLFFVZUFYBI-UHFFFAOYSA-N 388.467 4.469 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 15389501 OYDPBNSBIQUBJZ-HNNXBMFYSA-N 391.290 4.199 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1Cl 16095794 USPFREQYPWGGEC-BQYQJAHWSA-N 388.272 4.423 0 40 GIAB CCC(=O)N1N=C(c2ccc(Cl)cc2)Sc2c1nc(CC)n2C(=O)CC 16777625 SPUWAVBTKQYXJC-UHFFFAOYSA-N 390.896 4.360 0 40 GIAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NCc1ccco1 17169869 AUMRLWCHRBHBQW-UHFFFAOYSA-N 398.875 4.051 0 40 GIAB Cc1cccc(-c2nnc([C@H](C)Sc3nnnn3-c3ccccc3C)o2)c1 17653399 QAIMHUAEGJJXAV-AWEZNQCLSA-N 378.461 4.182 0 40 GIAB COc1cccc([C@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 18237495 BOMIEYYEWICNGN-KRWDZBQOSA-N 390.270 4.255 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(CCCc4ccccc4)C3)cc2n1 19117069 CUNOPEHVWYTIBK-KRWDZBQOSA-N 388.437 4.479 0 40 GIAB N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 19341114 JAGFAOYIWPZQBX-CQSZACIVSA-N 385.393 4.117 0 40 GIAB C[C@H](NC(=O)CC1CCN(C(=O)C2(c3ccccc3)CCCC2)CC1)C1CC1 19748322 NGNPFWGQPBZVAB-SFHVURJKSA-N 382.548 4.042 0 40 GIAB CCCOc1ccc([C@](O)(CC)[C@H](CN2CCOCC2)c2ccccc2)cc1 20507097 MBJSJKWIMYOHPL-DNQXCXABSA-N 383.532 4.189 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(C(=O)O)cc1 20714506 OFGQEVHNHRMNSK-UHFFFAOYSA-N 386.860 4.400 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccccc5OC)c4ncn3n2)cc1 21801230 LRISBVKZDUBETF-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1Cl 25173732 AFXCDDHAUAHIPX-UHFFFAOYSA-N 376.243 4.499 0 40 GIAB S=c1n(CN(Cc2ccc(Br)cc2)C2CC2)nc2ccccn12 25478563 LAFLAMBJLAJOEM-UHFFFAOYSA-N 389.322 4.250 0 40 GIAB COc1cccc(Cn2cc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)c1 28220810 DMRKJBYBSITRMA-UHFFFAOYSA-N 375.350 4.211 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(-c2ccncc2)s1 28221404 JGWLPXVTOQOZIP-SECBINFHSA-N 395.271 4.313 0 40 GIAB O=C(COc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 28247187 XTZPOIKHIDBBBJ-UHFFFAOYSA-N 376.243 4.256 0 40 GIAB O=c1c2ccccc2cnn1CN1CCc2sccc2[C@@H]1c1cccs1 28891488 JKICOQVSPNJPLO-LJQANCHMSA-N 379.510 4.125 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)CN[C@H](c2ccccc2)C(C)C)cc1 29117303 WRUGJKGNQPMDQG-UXZSZYKQSA-N 380.488 4.188 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc(OC)c1C 31329619 YJIDOPQSSCYLNL-UHFFFAOYSA-N 383.366 4.183 0 40 GIAB O=S(=O)(NCc1ccccc1COCc1ccccc1)c1ccccc1F 32441893 WPTOVTMVQFYCDY-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ccccc1F 32717101 KEVWIBALJURGAC-UHFFFAOYSA-N 376.859 4.207 0 40 GIAB CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1C 32970925 PDCKYNNERBPPAM-UHFFFAOYSA-N 377.941 4.276 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32975255 AQLBXLDFESYUKM-MAUKXSAKSA-N 382.891 4.170 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(F)c2[nH]1)Nc1ccc(Cl)cc1 33063838 GVWMHLFGVPQBAO-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB CCOC(=O)c1csc(-n2nc(C(F)F)cc2-c2ccc(OC)cc2)n1 33435764 ILGKKYJIOCTUCK-UHFFFAOYSA-N 379.388 4.119 0 40 GIAB Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)n1 40073427 IJDXDVJXPNBWEV-ZDUSSCGKSA-N 384.288 4.002 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Nc1cccc(OC(F)F)c1 40120511 VIEAQDRMTINVCR-ZDUSSCGKSA-N 387.390 4.094 0 40 GIAB COc1ccc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c1 40287778 DNAVUUQIMZQDKF-AWEZNQCLSA-N 385.370 4.291 0 40 GIAB O=C(Nc1nn2c(-c3cccc(F)c3)nnc2s1)C12CC3CC(CC(C3)C1)C2 41076549 RFAQDDICQYXHJK-UHFFFAOYSA-N 397.479 4.147 0 40 GIAB Fc1cccc(CN(CCCn2ccnc2)Cc2ccnn2[C@@H]2CCCCO2)c1 43277724 ONTDABFQABDONL-QFIPXVFZSA-N 397.498 4.010 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(SC3CCCC3)cc2)c1 45907103 ISGBHWUNTZEHLE-UHFFFAOYSA-N 375.515 4.377 0 40 GIAB CC(C)c1noc(CCCC(=O)Nc2ccc(CN3CCC[C@@H](C)C3)cc2)n1 46934650 SBLNWQLBQNBQEW-QGZVFWFLSA-N 384.524 4.386 0 40 GIAB C[C@@H](NC(=O)c1ccoc1)C(=O)Oc1ccc(-c2nc(C(C)(C)C)cs2)cc1 48326285 IKHDDBZVHPSUFB-CYBMUJFWSA-N 398.484 4.425 0 40 GIAB O=C(c1cnc2ccccc2n1)N1CCC[C@H]1c1ccc(Br)cc1 48374913 WOXZNAZLOGKJMY-SFHVURJKSA-N 382.261 4.370 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1 53680633 CCVHXCHOCLPFJV-SFHVURJKSA-N 387.863 4.026 0 40 GIAB COc1ccc(CN[C@@H]2C3=C(CCCC3)C(=O)N2Cc2ccc(F)cc2)cc1 57466648 XPGGCYMVFSDWPK-QFIPXVFZSA-N 380.463 4.163 0 40 GIAB CCN(CC)CCn1ccc2cc(NC(=O)NCc3ccccc3OC)ccc21 58282557 KHSVTFLOTLKFAO-UHFFFAOYSA-N 394.519 4.313 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2cccnc2)cc1 61721911 XRHRIFRUGYTAKJ-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB COc1cc(Cl)cc2c1OCC(=O)N(c1ccc(Br)cc1)C2 65184539 RBDXEGLCGJPPSM-UHFFFAOYSA-N 382.641 4.037 0 40 GIAB Cc1ccccc1-c1cc2c(N3CCN(c4ccccc4C)CC3)nccn2n1 67285521 OHSPAUGCJDPBNX-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)N(C)[C@H](C)c3ccccc3F)c2=O)c1 68063753 AZGHZOWEAMNKCE-QGZVFWFLSA-N 378.447 4.177 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@H]2c1cc(Br)cc2c1OCOC2 71283908 FQMVBHYAZASCLG-LBPRGKRZSA-N 392.253 4.217 0 40 GIAB Oc1cc(C2CCN(Cc3ccc(Cl)cc3)CC2)nc(-c2ccncc2)n1 72392700 URIZAHULCKJENT-UHFFFAOYSA-N 380.879 4.277 0 40 GIAB COc1ccc2c(ccn2CC(=O)Nc2cccc3c2CN(c2ccccn2)C3)c1 89467087 LTHUQEZJLBMCGL-UHFFFAOYSA-N 398.466 4.204 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NC[C@@H](O)c1ccc(SC)cc1 96103139 DAFFHYAZJHAIKC-LJQANCHMSA-N 381.497 4.424 0 40 GIAB COC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1c(O)n[nH]c1Cc1ccccc1 96118406 HUBYDEMAYSUEGE-CQSZACIVSA-N 388.826 4.194 0 40 GIAB COc1ccc(CCC(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1 96119869 WJWIOBAKOKXADS-UHFFFAOYSA-N 379.481 4.237 0 40 GIAB Cc1c(NS(=O)(=O)C2=Cc3ccccc3CC2)cnn1-c1ccccc1F 152624421 SCUWNNZUYWHKBH-UHFFFAOYSA-N 383.448 4.049 0 40 GIAB COc1ccc([C@H]2CCCCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc1 206882750 AYEBYKWTBOXJAE-QFIPXVFZSA-N 389.499 4.350 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)N(c1ccccc1F)S(C)(=O)=O 220307551 FNBKTTFBDNZLJG-OAHLLOKOSA-N 392.496 4.051 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 222974270 ATXJUNAOOYKIRZ-LJQANCHMSA-N 393.487 4.478 0 40 GIAB CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223707547 LDOLZDCAIYEYCV-UHFFFAOYSA-N 379.909 4.264 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224213905 JQNGSYBAVVGKMY-CQSZACIVSA-N 394.924 4.002 0 40 GIAB CCOc1ccc(NC(=O)CCc2ncc(-c3ccc(OC)cc3OC)o2)cc1 224868975 COKACUCZFDPOOE-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CCC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224901294 GTRDLLNTLRBKSC-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)cc1 225269858 KHXIDTSZCJIWGY-UHFFFAOYSA-N 393.468 4.348 0 40 GIAB COc1ccc(-c2nnc(NC(=O)Cc3ccc(Cl)cc3F)s2)cc1 225736709 JJMUMZVZRMEVMT-UHFFFAOYSA-N 377.828 4.187 0 40 GIAB COc1cccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)c1 225825375 USVIBFQWENOQBK-ZDUSSCGKSA-N 385.851 4.209 0 40 GIAB Cc1cc(NC(=O)c2ccccc2Br)cc(Br)c1O 226242832 FJMYZOCDVWLFJK-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB COc1cccc(C(=O)Nc2ccc(N3Cc4ccccc4C3=O)cc2OC)c1 226288243 JNNIJMHMYFEADG-UHFFFAOYSA-N 388.423 4.117 0 40 GIAB COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1ccccc1F 226338092 OUGWYEBFNWQPJW-VOTSOKGWSA-N 375.787 4.202 0 40 GIAB CC(=O)N1CCc2nc([C@@H]3CCCCN3CC[C@H](C)c3ccccc3)ncc2C1 247943113 NWYWNAWJOVKKDC-MBSDFSHPSA-N 392.547 4.102 0 40 GIAB O=C(CCSc1ccccc1)NC[C@](O)(c1ccsc1)c1cccs1 253395276 BSRIAWVWZVVESC-IBGZPJMESA-N 389.567 4.344 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257259692 KZNMZXFQTRQMQN-IBGZPJMESA-N 395.434 4.176 0 40 GIAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(C(=O)O)c4)OCC[C@@]31C2 257263973 LSIKAPZSIQQPIY-CIADUZLISA-N 385.504 4.039 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257278183 OBERTFBGKOBLOC-GOSISDBHSA-N 382.851 4.076 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2scnc2C)o1 257287432 PPZCSVMKCZYFLA-KRWDZBQOSA-N 397.500 4.406 0 40 GIAB CC(C)c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@@H]3Cc2ccccc2)on1 257316782 VGYYEUNXZWECSM-DGFIKVTLSA-N 393.531 4.154 0 40 GIAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc3ccc(-c4ccncc4)cn3n2)C1 306131343 KCEJCFWMCIDHGN-HXUWFJFHSA-N 397.482 4.120 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1C 408625508 YKPQWAMAUUXWIE-UHFFFAOYSA-N 392.528 4.361 0 40 GIAB Cn1cccc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 409101346 XVVWHNUSZGFEOA-ZROIWOOFSA-N 377.263 4.024 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)cc1 409180345 QXVFYYHVQCJKMK-GZTJUZNOSA-N 384.432 4.063 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1Cc1ccc(Cl)cc1 409221340 OVHIWIOTNVDZOK-LICLKQGHSA-N 387.844 4.348 0 40 GIAB O=C(c1csc2c1CCCC2)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1 461969981 VAHRIFPZEHPEHS-LLVKDONJSA-N 383.439 4.389 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)NCC23CC(CO2)C3)cc1F 528945590 URZCVEVEGRYQPV-UHFFFAOYSA-N 386.423 4.236 0 40 GIAB O=C(NCc1ccc(OC2CCCC2)cc1)N1CC[C@H](Nc2ccccc2)C1 572469243 DPYQYIMTGKBDCE-FQEVSTJZSA-N 379.504 4.404 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cc(F)c(F)c(F)c3)cs2)cc1OC 607311104 NULWMLNWLRGSGV-UHFFFAOYSA-N 394.374 4.497 0 40 GIAB Cc1ccc(CC2CN(C(=O)NC[C@@H](C)c3nc(-c4ccccc4)no3)C2)cc1 664542552 DJMIKGBSYRJVBJ-QGZVFWFLSA-N 390.487 4.033 0 40 GIAB CCCc1c(C(=O)Nc2ccc(Cl)c(CN(C)C)c2)[nH]c(C)c1C(=O)OC 1139283005 ZZXBAFBNZHDGBI-UHFFFAOYSA-N 391.899 4.030 0 40 GIAB O=C1N(c2ccccc2)CCCC[C@]12CN(Cc1cccc(Cl)c1)CCO2 2037983757 DTGGVFFKYAVGEZ-QFIPXVFZSA-N 384.907 4.128 0 40 GIAB CSc1nnc2c(n1)O[C@@H](c1ccccc1)N(C(C)=O)c1ccc(Cl)cc1-2 684886 HBJSHCKBEGJIAI-SFHVURJKSA-N 398.875 4.358 0 40 GIAB COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC 819082 AAYIUNQARINQMV-UHFFFAOYSA-N 387.867 4.378 0 40 GIAB O=C(/C=C/c1ccco1)Nc1cc(Br)c(O)c(Br)c1 838272 JAQHNISPAIJFIM-ONEGZZNKSA-N 387.027 4.162 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1 1106637 FAMLIKVRHQGMLC-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB CSc1nc2c(NCc3ccc(Cl)cc3)nc(=O)[nH]c2n1-c1ccccc1 1661459 JJZIAGRFEUUKQT-UHFFFAOYSA-N 397.891 4.096 0 40 GIAB Fc1ccc2[nH]c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc3c2c1 2236861 BSIOZSVFSCTYFR-UHFFFAOYSA-N 381.842 4.230 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2F)c2ccccc2)c1 3392995 NCXBCQCGJXJXNF-HXUWFJFHSA-N 379.387 4.371 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)NCc2cccs2)s1 3465427 OFZIRWHVPXRPSF-UHFFFAOYSA-N 376.532 4.060 0 40 GIAB CCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 3653345 DATAEEGHYPTEAK-IBGZPJMESA-N 396.447 4.234 0 40 GIAB O=C1/C(=C\c2nc3ccccc3c(=O)[nH]2)c2ccccc2N1Cc1ccccc1 3877827 OVOYCOFZUUQZPC-RGEXLXHISA-N 379.419 4.011 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(O)C(C)=O)C1 4081661 PBWPIBBLWBUSGM-IROXTTDASA-N 388.548 4.447 0 40 GIAB biogenic Cc1cccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N3CCOCC3)n2)c1 4329752 GNGMYYVBLWKEBI-UHFFFAOYSA-N 390.491 4.121 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 4373931 STMRGEJBMFOLML-LBPRGKRZSA-N 382.222 4.060 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1ccc(Br)s1 4732701 FDJZUWWNQJSZRQ-UHFFFAOYSA-N 397.113 4.074 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C2CC2)cc1 4732741 FJXBOBRDWBNCCW-SFTDATJTSA-N 388.471 4.073 0 40 GIAB Fc1ccccc1N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1 4909530 URGPUDPJXLWPOR-UHFFFAOYSA-N 381.842 4.230 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nncn1-c1cccc(Cl)c1)c1ccccc1 5891690 CWSYTMAYXLGCJD-CQSZACIVSA-N 386.908 4.454 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1OC 6154090 RUTSHRFKKJGPPF-UHFFFAOYSA-N 387.439 4.428 0 40 GIAB O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)OCCO2 6328353 FXVJYVXWPDCZRI-UHFFFAOYSA-N 383.425 4.051 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 6514919 CHFVSXYBBNSLSE-UHFFFAOYSA-N 388.395 4.308 0 40 GIAB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC 6654976 TUPKOWYFHKCVLL-RVDMUPIBSA-N 379.865 4.197 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2cccs2)cc1 6679341 HRSVYKNZVOISHP-PXAZEXFGSA-N 385.514 4.414 0 40 GIAB O=C1C[C@H](c2ccccc2)S(=O)(=O)c2ccccc2N1Cc1ccccc1 6806618 IQQBIJCWXKHEAI-OAQYLSRUSA-N 377.465 4.139 0 40 GIAB CC(C)c1ccc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 6876344 NNADLPRILPMIKD-UHFFFAOYSA-N 394.427 4.349 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccc(OC(C)C)cc3)CC2=O)cc1 6880932 PSUMDUVNWYHUOX-QGZVFWFLSA-N 396.487 4.254 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O)N1CCCC1 6885646 VEZOVUCHJLKORI-XMHGGMMESA-N 392.480 4.012 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](NCc2cn3ccccc3n2)c2ccccc2)c1 7001886 GWQHHKDCTUHCJZ-QHCPKHFHSA-N 384.483 4.421 0 40 GIAB O=C(CSc1ccc(Br)cc1)N[C@@H]1CCOc2ccccc21 7216706 NPSPHFNYBGFXKT-OAHLLOKOSA-N 378.291 4.181 0 40 GIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1F 7235922 YAKVGDBODWCFKC-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 7306982 DBCWLDVPIJCWQQ-ABDJAZHISA-N 384.526 4.476 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](c3nc4ccccc4n3CCCN(C)C)CC2=O)c1 7544001 MGYUGYRNIXTIBA-IBGZPJMESA-N 390.531 4.125 0 40 GIAB C[C@@H](NC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2 7735827 GUSIAVFTJDHDJS-MRXNPFEDSA-N 387.435 4.180 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)c1 7882447 WEXVSDQPDDNFFE-CQSZACIVSA-N 387.277 4.058 0 40 GIAB O=C(COc1ccc2c(c1)OCO2)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 8183859 PQMLCOHZNTUVEF-QFIPXVFZSA-N 395.842 4.353 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8229898 GGTKLKZNTVTALB-NRFANRHFSA-N 393.483 4.079 0 40 GIAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1 8267998 HPXZKLAWGPWPHV-BRYHAGSVSA-N 386.517 4.247 0 40 GIAB Cc1cccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCS2)c1C 8415113 NNWBFXZCESXQON-UHFFFAOYSA-N 396.512 4.257 0 40 GIAB O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8471853 YGOIUFFXXOIHCB-OAHLLOKOSA-N 393.270 4.155 0 40 GIAB Cc1cccc(C(=O)Nc2cc(Br)c(N)c(Br)c2)c1 8702099 FDJKPCDQVSDUOQ-UHFFFAOYSA-N 384.071 4.355 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)s1 8961215 XCLPECGHKVYUHH-UHFFFAOYSA-N 386.454 4.215 0 40 GIAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccn2)cc1 9209762 SXJXZZOWSFIDRR-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(OC)c(OC)c1 9407345 NOIVVGPXSZHSHM-UHFFFAOYSA-N 397.452 4.471 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 9886166 UBZKAYQKUDMOHM-CXUHLZMHSA-N 392.480 4.448 0 40 GIAB C[C@H](NC(=O)c1nccc2ccccc12)c1nc(-c2ccc(Cl)cc2)n[nH]1 12114706 FIFHZXPBVBVJDB-LBPRGKRZSA-N 377.835 4.164 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(OC)cc2)C3)cn1 12345466 GAZNCIMWVNQRIV-QIDMFYOTSA-N 399.560 4.002 0 40 GIAB COc1ccccc1[C@@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1nccn1C 12535041 OYVRJMXBTNVAQP-LJQANCHMSA-N 395.846 4.348 0 40 GIAB C[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1nc2ccccc2[nH]1 12539803 RCYDLTIRMVGEEM-CYBMUJFWSA-N 380.448 4.401 0 40 GIAB CC(=O)c1ccc(N2CCN(Cn3c(=S)oc4ccccc43)CC2)c(F)c1 12543854 GCSPZBYGUDZKIN-UHFFFAOYSA-N 385.464 4.085 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1COc2ccccc2C1 12634378 OUXCHCBVNZZMNZ-HNNXBMFYSA-N 390.405 4.495 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(OCc2cn3ccccc3n2)c1 12738756 VNFNQIDUHCYKLT-OAQYLSRUSA-N 399.450 4.167 0 40 GIAB O=S(=O)(N[C@@H]1CCSc2c(F)cccc21)c1ccc2c(c1)CCCC2 12757273 QWVAVCQKDQRYRA-GOSISDBHSA-N 377.506 4.220 0 40 GIAB O[C@H](COc1cccc2ccccc12)Cn1cc[n+](Cc2ccccc2Cl)c1 12848725 SUKQYNSHGLDJHZ-FQEVSTJZSA-N 393.894 4.070 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1 13564011 SOZCVEMXFQCHPB-GZTJUZNOSA-N 383.425 4.020 0 40 GIAB CC(C)C(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1 13702196 YOUOJROXOMFBPZ-UHFFFAOYSA-N 399.303 4.109 0 40 GIAB C[C@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccccc1Cl 14014045 CGESCIGYEOCDCI-NSHDSACASA-N 389.864 4.062 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1cc(C)ccc1C 16087818 KBMGNHYDCPWBAP-CYBMUJFWSA-N 398.322 4.114 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1 16321423 KBEFVQFFZRBPOP-UHFFFAOYSA-N 391.452 4.425 0 40 GIAB O=C(CN1CCCC1)Nc1ccc(Oc2ccc(Br)cc2)cc1 16445335 AKJUQJYPAGXBGW-UHFFFAOYSA-N 375.266 4.276 0 40 GIAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NC1CCCC1 17156532 PODINUAVCCROTB-UHFFFAOYSA-N 386.908 4.201 0 40 GIAB Cc1ccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)cc1 19210349 GPIZGTTWUYQPAA-FKBYEOEOSA-N 380.557 4.283 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 19560994 NDAONUIKXYUCIA-LLVKDONJSA-N 397.431 4.229 0 40 GIAB Cc1cc(C)n([C@@H](C)C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)n1 19660613 YMCIJVYNUXABKO-INIZCTEOSA-N 375.900 4.032 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)CC(C)(C)CC(=O)NCCc2ccc(Cl)cc2)C1 19840646 ZHAWQCCYFGUJMO-IAGOWNOFSA-N 392.971 4.310 0 40 GIAB O=C(CSC1=Nc2ccccc2CS1)Nc1ccc(N2CCOCC2)cc1 21627224 RXRJXSODCZBKND-UHFFFAOYSA-N 399.541 4.129 0 40 GIAB c1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1 22172612 WDODXHIHBXLMFI-UHFFFAOYSA-N 387.399 4.216 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)CCC(C)C 22512909 LRTJBCRLTFYZHV-RHSMWYFYSA-N 384.973 4.132 0 40 GIAB O=C(OCc1csc(-c2cccs2)n1)c1ccc(CN2CCCC2=O)cc1 23064383 MQPUTAZLFKWGNI-UHFFFAOYSA-N 398.509 4.351 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1 23112216 GSOBJIBRZJSPTF-APWZRJJASA-N 386.879 4.149 0 40 GIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(NC(=O)c2cccs2)c1 24033697 ZNBRLXSNSYSEDK-YJYMSZOUSA-N 394.452 4.167 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1nnc(Cc2ccccc2)s1 24691130 MUVLJIKEFHFXKZ-UHFFFAOYSA-N 392.488 4.015 0 40 GIAB O=C(c1ccco1)N1CCC(Nc2nc(-c3cccnc3)nc3ccccc23)CC1 25072592 IRBPEKJDDAEWJQ-UHFFFAOYSA-N 399.454 4.002 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)C1 27972064 SPCUFRWGEGJNRC-GOSISDBHSA-N 375.472 4.459 0 40 GIAB CN(Cc1ccc(Cl)cc1)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2 32863239 YPYXZZAHOCXJKM-UHFFFAOYSA-N 395.286 4.149 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1nnc2n1CCCCC2 36397870 BRQACXZNMYOKNN-INIZCTEOSA-N 393.318 4.218 0 40 GIAB Cc1cccc2sc(N3CCN(C(=O)Nc4c(F)cccc4F)CC3)nc12 38550786 ARUDQXFVBXMFPB-UHFFFAOYSA-N 388.443 4.237 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC[C@@H](c1ccco1)N1CCCCC1 39979595 MIMUTVNMHSRQOW-QFIPXVFZSA-N 378.520 4.399 0 40 GIAB Cc1ccc(CN(C(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C2CC2)cc1 40104606 ZBOYGLZGTAHOJV-UHFFFAOYSA-N 388.475 4.180 0 40 GIAB O=C1C[C@H](c2ccccc2)N(C(=O)c2ccc(-c3ccccc3Cl)o2)CCN1 47175426 LFHCSZNGVKJDIF-GOSISDBHSA-N 394.858 4.303 0 40 GIAB COc1ccc(CN(Cc2ccccc2)C(=O)CCc2c(C)noc2C)cc1 48311530 RPYHCIKJAFCVAT-UHFFFAOYSA-N 378.472 4.462 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2cnn3C)c1OCc1ccccc1F 49544744 HXGQGBUQXAZIBO-HNNXBMFYSA-N 381.407 4.270 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)N4CCCc5ccccc54)cc13)O[C@@H](C)C2 58162652 NDAGIDFCAGYESL-AWEZNQCLSA-N 376.456 4.483 0 40 GIAB O=C(CCN1CCC(N2CCCCC2)CC1)Nc1cc(Cl)ccc1Cl 58418393 WAHAFWPYTIDKTJ-UHFFFAOYSA-N 384.351 4.272 0 40 GIAB O=C1C[C@@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1 61717489 HDHQBKZUKQBUDK-AWEZNQCLSA-N 383.400 4.432 0 40 GIAB Cc1ccccc1-c1noc(Cc2nnc(-c3cccc(Br)c3)o2)n1 65185438 KWNJSPJNCLQYDZ-UHFFFAOYSA-N 397.232 4.448 0 40 GIAB Cc1ccc(-c2cc3c(SCC(=O)NC4CCCC4)nccn3n2)cc1C 67289752 KLDQDMYPEXMROZ-UHFFFAOYSA-N 380.517 4.164 0 40 GIAB Cc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3cn(C)c4ccccc34)n2)cc1 67898698 IYNYIUFUBKYXNO-QHCPKHFHSA-N 386.499 4.450 0 40 GIAB biogenic,in-vitro COc1cccc(-c2[nH]ncc2C(=O)NCc2ccc(C(F)(F)F)cc2)c1 72329228 FRZBZVYFRFAXOP-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB Cc1cc2nc([C@H]3CCCN(C(=O)c4cccs4)C3)cc(C(F)(F)F)n2n1 72340893 XSFQDSRXEXVALZ-LBPRGKRZSA-N 394.422 4.138 0 40 GIAB CCc1nccn1-c1cccc([C@H]2CCCN(Cc3ccc(OC)cc3)C2)n1 72379122 KNBPVFLXYWMHFN-IBGZPJMESA-N 376.504 4.218 0 40 GIAB CCOc1cc(CN2C[C@@H](c3ccn[nH]3)[C@H](c3ccccc3)C2)ccc1OC 72395184 QATFBZBQLGDZCZ-VQTJNVASSA-N 377.488 4.200 0 40 GIAB Cc1ccc(-c2csc(-c3nnc4c(-c5ccccc5)cnn4c3N)n2)cc1 72461577 MXLWPUPHKXBIOT-UHFFFAOYSA-N 384.468 4.472 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CC[C@@]2(CCOC2)C1 79093776 KAFOPNIBQMDQSY-HSZRJFAPSA-N 376.431 4.294 0 40 GIAB Cc1c([C@@H]2SCC(O)=Nc3c2cnn3-c2cc(F)ccc2Cl)cnn1C 79492373 CDDIUQJWTUEHCP-INIZCTEOSA-N 391.859 4.131 0 40 GIAB O=C(NCc1ccc([C@H](O)c2cccs2)s1)c1ccc(Br)o1 90613623 VCZQAONVLNXXGA-CQSZACIVSA-N 398.303 4.177 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1 90655232 KKPDCCCRTQJOHX-UHFFFAOYSA-N 387.892 4.259 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)c(F)c1 95067920 USVFAKHXQXZQSO-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(O)c1ccc(-n2ncc3c2N=C(O)CS[C@H]3c2ccc(F)cc2)cc1 95476597 COQRNGUKRJMFSI-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccccc3Cl)nnc12 100586540 SFRPIMMDMIMGDW-WLRWDXFRSA-N 388.924 4.431 0 40 GIAB Cc1nc(C)n([C@H](C)Cc2cc(O)n3nc(-c4ccc5ccccc5c4)cc3n2)n1 100776261 FQLSYSBXFSFMMX-CQSZACIVSA-N 398.470 4.267 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 106092281 HIWFDEGZVFNXJS-SOUVJXGZSA-N 395.330 4.104 0 40 GIAB CCCCCOc1ccc(N2C(=O)C[C@@H](Nc3ccc4cc[nH]c4c3)C2=O)cc1 113559971 CNVDCDBPIHXTIE-OAQYLSRUSA-N 391.471 4.481 0 40 GIAB CCn1c(S[C@H](C(=O)OC)c2ccccc2C)nnc1-c1ccccc1OC 156810889 JALMHDMSZZJTIA-SFHVURJKSA-N 397.500 4.288 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3ccncc3)N21 222685928 UIXMXUABUPZMET-JRGCBEDISA-N 389.528 4.306 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223653574 QUUSXIODOGMZLM-JOCHJYFZSA-N 398.522 4.400 0 40 GIAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1cccnc1Cl 224021611 HODJQLIXKGUKPR-UHFFFAOYSA-N 396.343 4.423 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)c(OC)c1OC 224856120 XBQKIPYTFPIVGP-VZUCSPMQSA-N 397.349 4.263 0 40 GIAB CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224875156 ZWURAQIJLHLYHD-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB NC(=O)c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 226327715 YEGVXGSMTDEGCO-UHFFFAOYSA-N 375.049 4.434 0 40 GIAB O=C(c1cncnc1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257223337 DWXFXCQRUOQZCZ-GOSISDBHSA-N 382.851 4.076 0 40 GIAB CCC(=O)N1CCC(Cc2ccc(-c3cccc(C)c3)cc2)(C(=O)N(C)C)CC1 257307432 SYPMAVUPFZJBSI-UHFFFAOYSA-N 392.543 4.312 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)CC3CCCCC3)CCO2)n1 257307853 TUJWXHMGEKCHDW-OAQYLSRUSA-N 397.519 4.478 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C)c(C)c1 408988327 HQHFNCXZUSXPRG-HXUWFJFHSA-N 379.460 4.081 0 40 GIAB Clc1cnc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)c(Cl)c1 518687222 YKCZLAGYENLADR-UHFFFAOYSA-N 381.259 4.277 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)N1CCC[C@@H](Oc2ccncc2)C1 575614086 WLZCDEJYAYGUFC-JOCHJYFZSA-N 387.483 4.424 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 585183363 NNLCZPSECFTUSU-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB CCc1ccc([C@@H]2COCCN2C(=O)c2cc(C(C)C)nc3onc(C)c23)o1 605495386 ZFTZHFHESXOKKJ-KRWDZBQOSA-N 383.448 4.024 0 40 GIAB COc1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](CSc2ccccc2)C1 608044855 SMRZSCAWQCXUMH-CQSZACIVSA-N 397.949 4.152 0 40 GIAB Cc1ccc(-c2noc(C3(c4cccc(OC(F)(F)F)c4)CCC3)n2)nn1 656029660 DIDKBZVPXXGJND-UHFFFAOYSA-N 376.338 4.204 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc3cc(F)ccc3s2)s1 1190079126 WKSGLVHFDSXHNE-UHFFFAOYSA-N 394.518 4.151 0 40 GIAB COc1ccc(Cc2nn3c(CSCc4ccccc4)nnc3s2)cc1 1501040042 XWDTWZDYAPDHRZ-UHFFFAOYSA-N 382.514 4.219 0 40 GIAB Cc1cc2nccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(C)C)n2n1 1630445509 VDAQRIXXEURJPE-UHFFFAOYSA-N 394.866 4.253 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242842 UZQWUOQJMSBGGG-WOZUAGRISA-N 394.544 4.179 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1 800747 GGXXTZOWDILDSU-UHFFFAOYSA-N 385.803 4.171 0 40 GIAB COc1cccc(NC(=O)c2sc(NC(=O)/C=C/c3ccccc3)nc2C)c1 1379031 SZJQFCCIRSYGBP-VAWYXSNFSA-N 393.468 4.364 0 40 GIAB COc1cc(NC[C@](C)(O)CN(CC(C)C)CC(C)C)c2nc(C)ccc2c1 1653256 WZUXNBRYPMURDV-QHCPKHFHSA-N 387.568 4.329 0 40 GIAB CCOC(=O)[C@@](CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1 2335019 JKTARFLEFLYTKQ-IBGZPJMESA-N 376.478 4.271 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)cc1 2437480 UVUVDRZKBCVCPZ-UHFFFAOYSA-N 386.908 4.429 0 40 GIAB CCOc1ccc(OCc2ccc(C(=O)OCCN3CCCCC3)cc2)cc1 2750907 NVAMTXKCMZYHLB-UHFFFAOYSA-N 383.488 4.307 0 40 GIAB CCOC(=O)CSc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1 2949027 CRHJYYFVBVZERV-UHFFFAOYSA-N 375.400 4.307 0 40 GIAB Cc1ccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1C 3164158 WJKILZZPCRURPK-KBPBESRZSA-N 395.714 4.317 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1 3332532 XCLYQJRYQKTTNZ-ZDUSSCGKSA-N 381.303 4.139 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C)c2)cc1 3481649 NGNJWLCBFDVZFI-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCN(CC)CCN(C(=O)c1cccs1)c1nc2ccc(F)cc2s1 4359445 SGRDDOWPNHORKX-UHFFFAOYSA-N 377.510 4.486 0 40 GIAB CN(C)CCCN(C(=O)c1ccc(F)cc1)c1nc2c(F)cccc2s1 4359755 ATWQRFVVMZGDJQ-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB CN(Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 4549633 WNQPGJUAGSLANI-UHFFFAOYSA-N 394.540 4.125 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nccs1 4687855 ZDLYNQIBZBZDGL-UHFFFAOYSA-N 393.497 4.122 0 40 GIAB CCOc1ccc(NC(=O)N[C@H](C)c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 5001888 MOJSNADYLOREJK-GFCCVEGCSA-N 385.855 4.407 0 40 GIAB CCC(=O)O[C@@]1(c2ccccc2)CCN(CC[C@H](O)c2ccccc2)C[C@@H]1C 5046330 SBMJPZHWBMSWKU-APTRMMRNSA-N 381.516 4.301 0 40 GIAB CCc1ccccc1-n1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 5065151 VHEMLBNWCKBXGO-UHFFFAOYSA-N 399.498 4.391 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(O)c1 5226763 KEZMNHRNKMOWLC-UHFFFAOYSA-N 388.634 4.456 0 40 GIAB Cc1ccccc1N1C(=O)S[C@@H](Nc2ccc(Br)cc2)C1=O 5234221 ACGGHWGTVJPPRV-CQSZACIVSA-N 377.263 4.396 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1 5487955 ZIMVKNSDBANJTQ-GFCCVEGCSA-N 387.823 4.113 0 40 GIAB O=C(c1ccco1)c1noc(-c2cccs2)c1S(=O)(=O)c1ccccc1 5684516 ARTQEVFWHMNTMW-UHFFFAOYSA-N 385.422 4.060 0 40 GIAB C[C@H]1[C@@H](NNc2ccccc2)Oc2cc3c(cc2[C@@H]1c1ccccc1O)OCO3 5956722 BBXMIJIOSXULBG-ILFDSTAHSA-N 390.439 4.224 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Cc2ccccc2)[C@@H]1C 6049464 UDCVNMWZMLUMEY-SVMVAKDDSA-N 379.500 4.375 0 40 GIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1c(F)cccc1Cl 6367001 UYVAIJYTYOIIAN-KRWDZBQOSA-N 390.867 4.362 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc2c(c1)OCO2 6582630 XRHMVKIGMHYFGQ-QSYFUGGGSA-N 377.396 4.033 0 40 GIAB COc1cc(C(=O)N(Cc2ccc(C)cc2)Cc2ccco2)cc(OC)c1OC 6810679 KQRKSCFOBCANDR-UHFFFAOYSA-N 395.455 4.456 0 40 GIAB CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1cccs1 7084946 WJQMWOVSGWAHNQ-KRWDZBQOSA-N 398.557 4.482 0 40 GIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@H]3CCCC[C@@H]32)C1=O 7142913 YQKVBGLHINWPPG-UTSGNWPNSA-N 391.515 4.219 0 40 GIAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)c1ccc(F)cc1 7252247 JDVVQOIBSDLEJD-UHFFFAOYSA-N 392.253 4.348 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 7405572 SWVBLOHNWCFKHC-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccccc1C 7428329 QVYQSLWVTCPXPY-UHFFFAOYSA-N 375.471 4.187 0 40 GIAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)cc1 7551355 YKWCKAKIUOKIJM-NSHDSACASA-N 383.477 4.402 0 40 GIAB COc1ccc2cc(CN(C)C(=O)CN3CCc4sccc4[C@@H]3C)ccc2c1 7878901 JCMFPADTNNPORQ-INIZCTEOSA-N 394.540 4.488 0 40 GIAB CN(C)C(=O)[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccccc1 7985472 HJNUQQCCDLQNNC-OAQYLSRUSA-N 376.456 4.033 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3nccs3)[C@@H]2c2cccs2)cc1 7988096 RZIHPIJKJGCUCT-WMLDXEAASA-N 383.498 4.246 0 40 GIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 7988700 PWFVFLFDOMAGAM-QFIPXVFZSA-N 375.428 4.007 0 40 GIAB Cc1ccccc1OCC(=O)NCCCCCc1nc(-c2cccs2)no1 8013507 JLNMVKCJZUXVLB-UHFFFAOYSA-N 385.489 4.015 0 40 GIAB CCc1ccc(NC(=O)Cn2nc(COc3cccc(C)c3)oc2=S)cc1 8086214 DNXFZZJBAQTYNP-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 8156785 NNKABDRLLDRDGO-UHFFFAOYSA-N 375.472 4.421 0 40 GIAB CN(C(=O)CSc1nc2ncc(Cl)cc2[nH]1)[C@H]1CCCc2ccccc21 8335205 GLCZSEVTEBYEBF-INIZCTEOSA-N 386.908 4.239 0 40 GIAB CCn1nnc2cc(C(=O)N3CCCCC[C@@H]3c3ccc(OC)cc3)ccc21 8389205 UTUKYHTVIRFKPP-HXUWFJFHSA-N 378.476 4.217 0 40 GIAB CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Br)cc1 8917228 COOOMROYZUPESP-MRXNPFEDSA-N 384.229 4.121 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(-n3cccc3)cc2)c(OC)c1 9155884 ZWNWHHVHDHBFLK-OAQYLSRUSA-N 376.456 4.472 0 40 GIAB O=C(NCCCn1ccnc1)c1csc(Nc2cccc3ccccc23)n1 9846101 REOUMERNSHKQHT-UHFFFAOYSA-N 377.473 4.057 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1 9903134 JQPACAQQZRXZRB-UHFFFAOYSA-N 386.517 4.202 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21 10971866 GKYNIMCGVMTBNF-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CNc1ccc(S(=O)(=O)CC)cc1 11039475 XEKZPDIJIRCXOK-UHFFFAOYSA-N 387.457 4.015 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)c1 12111536 QJUSSEFTFCNIGZ-UHFFFAOYSA-N 381.432 4.158 0 40 GIAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc(Cl)cc1 12232636 LZVXVFLCOVSIIU-UHFFFAOYSA-N 386.860 4.185 0 40 GIAB CC(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1 12831167 LDLNSQDYXXTLEF-UHFFFAOYSA-N 377.419 4.345 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2c1 12921053 FQTVOZRVQBLJIX-UHFFFAOYSA-N 381.863 4.182 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12976407 SNAMSJURKPNRSM-IOFSEFHDSA-N 380.532 4.449 0 40 GIAB CC(C)Oc1ccc(C2=N/C(=C\c3cnn(Cc4ccccc4)c3)C(=O)O2)cc1 12982178 NDXRPALCRBSQMI-MTJSOVHGSA-N 387.439 4.063 0 40 GIAB CCOc1ccc(Nc2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)cc1 13637042 LUEAVMGBYXYXRS-UHFFFAOYSA-N 394.456 4.346 0 40 GIAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccncc2)nc1C 14227030 FTQXFWCUKPYPEG-UHFFFAOYSA-N 399.447 4.009 0 40 GIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1 14831689 YEGOCSZLFHRWLW-UHFFFAOYSA-N 399.516 4.197 0 40 GIAB O=C1C[C@H](c2ccc3c(c2)OCCO3)c2sc(Nc3ccccc3)nc2N1 15110037 FXGDEKLXUUEFBS-CQSZACIVSA-N 379.441 4.132 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N(C(C)C)C2CCCCC2)c(C)c1 15583703 VODSVIOFXZUHQV-UHFFFAOYSA-N 387.568 4.052 0 40 GIAB COc1cccc(-n2c3c(c(SCc4ccc(C)cc4)nc2=O)CCC3)c1 15840562 XLUBHXBHTMKWEP-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 15934659 ZYVZMDLNVRDEPF-OAHLLOKOSA-N 382.382 4.285 0 40 GIAB O=C(OCc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 16399264 UKKBXVBEANEENW-KDURUIRLSA-N 397.858 4.377 0 40 GIAB CN(CC(=O)Nc1ccccc1-c1ccccc1)C[C@@H]1COc2ccccc2O1 16629137 LKTSIRWQWKNGCI-LJQANCHMSA-N 388.467 4.064 0 40 GIAB Cc1ccc(OCCCNC(=O)c2cc(-c3cccnc3)c3cnccc3n2)cc1 19211041 HBRBPTJMMDQDKQ-UHFFFAOYSA-N 398.466 4.199 0 40 GIAB Cc1ccc([C@@H](Cc2ccsc2)NCc2cnn3c(C)cc(C)nc23)nc1 19215650 XIAXWZDTRLMRJY-HXUWFJFHSA-N 377.517 4.185 0 40 GIAB CCC[C@@H](C)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1 19501834 KOCNWCPKVMEGEH-WMAFBANVSA-N 386.536 4.004 0 40 GIAB CCOc1ccccc1C(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2 19520014 LYFXZKMPMUDZJO-UHFFFAOYSA-N 394.515 4.021 0 40 GIAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3snnc3C)c2)c1 19690644 XTYZVLYFGLTOOW-IBGZPJMESA-N 394.500 4.203 0 40 GIAB COc1ccc(Cc2cc(C)nc(C3CCN(Cc4ncc[nH]4)CC3)c2)cc1 19691887 XUIVBLRHSQPHJW-UHFFFAOYSA-N 376.504 4.092 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)c(Cl)c1 20482723 VIXWVCVSZIHXOS-SFHVURJKSA-N 391.851 4.321 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 20512062 SWRHVVQDDAZWEE-UHFFFAOYSA-N 386.495 4.077 0 40 GIAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O 20531236 HDLSTKKQWQMLPB-QHCPKHFHSA-N 388.511 4.260 0 40 GIAB O=C(Cn1ccc2cc(Br)ccc21)N1CCO[C@@H](c2ccccc2)C1 20726740 BAWFNSHPAXIAMK-LJQANCHMSA-N 399.288 4.004 0 40 GIAB CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCCCC3)c(O)n2n1 22853034 CVNUCEWFFZCYNR-OAHLLOKOSA-N 376.913 4.288 0 40 GIAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)cc1 24222692 WPBFTWNQBYCTAS-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1)c1cccc(C(F)(F)F)c1 26684986 FTXOQSVKNPVSDM-UKRRQHHQSA-N 394.393 4.028 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1C 27744032 IHHSGEIFWGBTES-LBPRGKRZSA-N 387.823 4.113 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cc(F)ccc1F 28783658 YOUVLNUURISEPU-UHFFFAOYSA-N 381.400 4.197 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCc1noc(-c2ccc(Cl)cc2)n1 29279853 YTMSZUFGWBTOCU-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB O=C(NCCCSc1ccccc1)[C@H]1CCCCN1C(=O)c1cccs1 31552910 WCXXFOJHJXLUNU-QGZVFWFLSA-N 388.558 4.041 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NC1CCN(Cc2ccccc2)CC1 31868300 VCOURTJUSGVQBN-UHFFFAOYSA-N 391.540 4.133 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCCO3)c1ccccc1OC(F)F 32719658 AWYJGMNUTATLKQ-UHFFFAOYSA-N 392.383 4.311 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1 32767112 GEZNNSMHYZJRRN-UHFFFAOYSA-N 389.455 4.454 0 40 GIAB O=C(Nc1cnc2ccccc2c1)c1cn(-c2ccccc2C(F)(F)F)nn1 32817011 NLMRKDCAOCHYKR-UHFFFAOYSA-N 383.333 4.087 0 40 GIAB COc1ccc(-c2nnc(SCCC(=O)Nc3ccccc3C)o2)cc1OC 33490705 ZOXOZAQTGOHMCD-UHFFFAOYSA-N 399.472 4.183 0 40 GIAB CC(C)Cc1ccc([C@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)cc1 36393450 JCGQCCRUVQFFHI-JOCHJYFZSA-N 394.515 4.220 0 40 GIAB Cc1cc(C(=O)Nc2ccc(Cl)cn2)c2c(C)nn(-c3ccc(F)cc3)c2n1 36616149 QZVBUWWNFSCJCH-UHFFFAOYSA-N 395.825 4.477 0 40 GIAB CC(C)n1ncc2c(C(=O)N3CCC[C@H]3c3ccncc3)cc(C3CC3)nc21 40050700 JSGDGJZAEBNWHG-FQEVSTJZSA-N 375.476 4.262 0 40 GIAB COCCCC(=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 40132459 QCTRJHMDKWGIKV-GOSISDBHSA-N 391.393 4.214 0 40 GIAB COc1ccccc1-c1csc(NC(=O)c2cccnc2N2CCCCC2)n1 40134094 BPAGSJZRLRFAKC-UHFFFAOYSA-N 394.500 4.456 0 40 GIAB Cc1cc(C)n(-c2nc3c(C)cc(I)c(C)c3s2)n1 40542217 AYQNYAWABVLLDE-UHFFFAOYSA-N 383.258 4.320 0 40 GIAB C[C@H](CNC(=O)Nc1cccc(OCc2cccnc2)c1)N(C)c1ccccc1 48235411 GGYMXXPLAYLIKE-GOSISDBHSA-N 390.487 4.307 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(-c2ccccc2)n1 57527359 MLKRNFPKNMEDJE-UHFFFAOYSA-N 375.472 4.235 0 40 GIAB CCOC(=O)[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cc(C)c(CC)s1 58430872 MXCKXXWSBSOLFS-QGZVFWFLSA-N 381.444 4.274 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN2C(=O)c2oc(C)nc2C)n1 72384111 WBEODOKNWFRFLY-QGZVFWFLSA-N 392.459 4.468 0 40 GIAB O=C(/C=C/c1cccs1)OC1CN(c2nc3c(F)cc(F)cc3s2)C1 77101441 SDGGTYMMLXQAHC-ONEGZZNKSA-N 378.425 4.081 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc2c(c1)C(O)=Nc1cccnc1O2 79478521 KNGAIAUQHPOJFD-UHFFFAOYSA-N 395.802 4.495 0 40 GIAB C[C@H]1CN(C(=O)NCc2sccc2Br)C[C@H](c2ccccc2)O1 84714054 MKJIRJTVSSVWOO-SWLSCSKDSA-N 395.322 4.182 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@H]3CC(C)(C)OC3=O)o2)cc1 89641078 DPNPUPZYXSMBLI-SFHVURJKSA-N 390.439 4.141 0 40 GIAB O=C(Nc1cccc(COc2cccc(F)c2)c1)N1CC[C@@H](CN2CCCC2)C1 89780543 KXRGJIJRCNJQMP-IBGZPJMESA-N 397.494 4.354 0 40 GIAB COCCn1cc(C(=O)Nc2cnc3cc(OC)ccc3c2)c2ccccc21 95473113 GUNBQNJNBUGRJT-UHFFFAOYSA-N 375.428 4.097 0 40 GIAB O=S(=O)(Nc1nccc(C(F)(F)F)n1)c1csc2ccc(Cl)cc12 95944024 ZOONNAJFBWAZOP-UHFFFAOYSA-N 393.799 4.164 0 40 GIAB COc1ccccc1-c1noc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 95955906 URWFXRZELFHOAU-UHFFFAOYSA-N 388.305 4.481 0 40 GIAB O=C(O)[C@H]1CC[C@@H](NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 97235213 XRYZZJJXQNFDEG-QFBILLFUSA-N 379.435 4.021 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1C 136533308 DCFQJGLOAVQFMZ-BGYRXZFFSA-N 376.456 4.235 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)n2)cc1 219303904 XNFVTHMSADKFTM-KRWDZBQOSA-N 379.460 4.054 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219371943 ANDWJEHNVVWTIA-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219566505 ZVEFAMIYBUYUJR-ROUUACIJSA-N 399.487 4.280 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 222655518 YNGDSRUILWIUNC-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223754020 LTIRDFOATUGJRK-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(Cl)cc3F)n2)cc1 223930607 KPDDTGVKYQLHFX-UHFFFAOYSA-N 389.814 4.200 0 40 GIAB Cc1ccccc1CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1 224112184 CVRXJOIGVDASQX-HXUWFJFHSA-N 392.543 4.056 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(COc2ccc3ccccc3c2)c1 224319830 TVIBQHYWHRZOSU-INIZCTEOSA-N 379.456 4.192 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1 224528353 DJKAOMBMUYXZLD-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224665607 WYBAHTVNZOBWFK-LJQANCHMSA-N 396.531 4.132 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224974669 BACUZBFKPVUFHW-RTBURBONSA-N 398.572 4.419 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225611629 KFEQPNZZPGPXTK-SVMVAKDDSA-N 376.541 4.187 0 40 GIAB Cc1cc(-c2ccc(C(=O)O)cc2)nc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 257278936 OEHDQGRHHZAJPI-GOSISDBHSA-N 381.476 4.250 0 40 GIAB Oc1nc(CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)nc2ccccc12 408580639 DILBKYMBMFKZAX-UHFFFAOYSA-N 393.516 4.214 0 40 GIAB C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002080 MADFWRPMGHPFGV-HNNXBMFYSA-N 389.492 4.373 0 40 GIAB CCC(C)(C)OCc1cccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[S@@]3=O)c1C 529009425 OCXKICNWWDONPD-DLEQGYHRSA-N 392.565 4.218 0 40 GIAB Cn1nc(C2CC2)nc1CNc1ccccc1C(=O)Nc1ccc(F)cc1Cl 576874950 GBOMZPVJQDZFFA-UHFFFAOYSA-N 399.857 4.349 0 40 GIAB COc1cccc(C)c1NC(=O)N1CCC(c2ccc3cccnc3n2)CC1 585090882 WGORKNJCEHLVEE-UHFFFAOYSA-N 376.460 4.358 0 40 GIAB Cc1ncc(CN2CC[C@]23CCCN(C(=O)c2cc(Cl)ccc2F)C3)s1 585101768 FDLJBBDBYHBSCX-IBGZPJMESA-N 393.915 4.125 0 40 GIAB CCc1ncc(CN2CCC(c3cccc(Nc4ncc(C)s4)n3)CC2)cn1 585262593 HCBRYXRCLHFORO-UHFFFAOYSA-N 394.548 4.322 0 40 GIAB O=C(NC[C@@H](CO)Cc1ccc(C(F)(F)F)cc1)c1cc2occc2s1 676198494 DHWFGXBJZCFICE-LBPRGKRZSA-N 383.391 4.094 0 40 GIAB O=S(=O)(NCCc1cccnc1)c1ccc(Oc2ccc(Cl)cc2)cc1 685588993 HDDTVOYPBVTAOX-UHFFFAOYSA-N 388.876 4.048 0 40 GIAB COc1cccc(NC(=O)c2nc3c(s2)CCN(CC2CCCCC2)CC3)c1 1201389660 OAZYITCYDUASQE-UHFFFAOYSA-N 399.560 4.385 0 40 GIAB Cc1nccn1CCCC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615125640 FUYAPZMYWYEDEN-HSZRJFAPSA-N 398.526 4.161 0 40 GIAB O=C(N[C@@H](CC1=CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583172 REAWFVHRWNQWDF-NRFANRHFSA-N 377.440 4.479 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2cccc3ccccc23)s1 2887784 AVMMSRZVGPJXET-UHFFFAOYSA-N 377.469 4.208 0 40 GIAB Cn1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1 3340113 NLAASQVCALAEFW-UHFFFAOYSA-N 375.400 4.059 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@H]3C)s2)cc1 3449814 YHMJIWFBWBGOOG-CYBMUJFWSA-N 376.551 4.337 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(C)cc1 4816936 RLYNTFKJWKOQFL-VQTJNVASSA-N 390.487 4.463 0 40 GIAB O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Br)cc2)on1 4880628 HIOOMDGYTNLIRS-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB COc1ccccc1-n1cnnc1SCc1cccc(Br)c1 4895175 BPHYPUAHWLADNF-UHFFFAOYSA-N 376.279 4.331 0 40 GIAB CCOc1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1 4939995 CZOSMQZCYNLQQK-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 5189418 VVDUOPLEMWCXFX-UHFFFAOYSA-N 392.691 4.449 0 40 GIAB COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1Cl 5310305 KZUAJNYVZQSCBQ-UHFFFAOYSA-N 383.260 4.004 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1 5312424 KGDPZSRJDWBJDE-UHFFFAOYSA-N 395.532 4.433 0 40 GIAB COCCSc1nnc2c3c4c(sc3nc(SC(C)C)n12)CCCC4 5562664 ZXIVVYJCVWLUSW-UHFFFAOYSA-N 394.591 4.457 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)n2)cc1 5661754 RQSUZARCZQJEBY-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB Cc1cc(Br)c(NC(=O)Cn2cc(C=O)c3ccccc32)cc1C 6043995 NVTQMAPMQLCXKO-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)c1c[nH]c2ccccc12 6066082 UULGFTSNSTVZQW-MXMFLMJRSA-N 388.217 4.351 0 40 GIAB COC(=O)c1sc2ncn3nc(CC45CC6CC(CC(C6)C4)C5)nc3c2c1C 6527676 ZZEVIEHCTDQODO-UHFFFAOYSA-N 396.516 4.193 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 6561020 FGVLLBMPVJFZAM-CQSZACIVSA-N 389.499 4.278 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(O)cc2)cc1 6679322 MDBLWYKAVCXRSF-YJYMSZOUSA-N 395.484 4.058 0 40 GIAB COc1cccc(C(=O)N2CCc3nc(-c4ccccc4)sc3C2)c1OC 6719848 CWAVCWLYKGWLMR-UHFFFAOYSA-N 380.469 4.026 0 40 GIAB CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cccc1OC 6958224 BOMJAKNRJFWFTA-WOJGMQOQSA-N 394.452 4.202 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2ccccc2CC)sc(C(C)=O)c1C 7977463 QTNGMZAGVRRRPT-UHFFFAOYSA-N 388.489 4.049 0 40 GIAB COc1ccc(CN(C)CC(=O)N2CC[C@H](C)Sc3ccccc32)cc1F 7978333 GZAVBMOSZDRHSW-HNNXBMFYSA-N 388.508 4.184 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)c1c(C)[nH]c2ccccc12 8006343 UIWSEVPPDQZYQE-UHFFFAOYSA-N 391.452 4.343 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)CCc3ccc(-c4ccccc4)o3)cc2NC1=O 8015393 IEFROVPJQDNIIA-CQSZACIVSA-N 376.412 4.237 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 8040757 DKSREGHTBBBZIX-AWEZNQCLSA-N 391.464 4.349 0 40 GIAB Cn1ccnc1SCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 8068147 YCZMYOKKHIHQBL-UHFFFAOYSA-N 398.557 4.081 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1cccc(Cl)c1 8119906 YDEFWBLEWDSOSZ-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB C[C@H](Nc1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc2ccccc12 9368251 LQWMXEXNDVCRKI-ZDUSSCGKSA-N 377.469 4.323 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C2=NN=C(Nc3c(C)cccc3C)SC2)cc1 9469630 NNFJEYYUEVYEBO-OAHLLOKOSA-N 380.517 4.420 0 40 GIAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)NCCCc1ccco1 9576898 IPVNZFRYYDDIJP-UHFFFAOYSA-N 397.471 4.076 0 40 GIAB C[C@@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 10968557 PSEOBSWGESAZLT-MRXNPFEDSA-N 387.545 4.198 0 40 GIAB CSc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 12039762 GZANMPWVGKDEOY-UHFFFAOYSA-N 393.512 4.487 0 40 GIAB C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1-c1ccccc1Cl 12147970 ZPOIZHWEFJKJIW-MRXNPFEDSA-N 398.890 4.242 0 40 GIAB CC(C)(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1 12160325 DGHRAHUXOZFGLE-UHFFFAOYSA-N 394.441 4.162 0 40 GIAB CSc1nc2n(n1)[C@H](c1ccc(C)o1)C(C(=O)Nc1ccccc1C)=C(C)N2 12289303 HSYLXDGADSVPDJ-QGZVFWFLSA-N 395.488 4.137 0 40 GIAB Cn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 12525249 WIGTZOSQDPSXSD-UHFFFAOYSA-N 397.884 4.165 0 40 GIAB O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cccc(C(=O)NC2CC2)c1 12749683 STTOETTVVWTGGX-UHFFFAOYSA-N 386.451 4.334 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](c2ccc(F)cc2)C(C)C)n(-c2ccc(F)cc2)n1 12774938 IVFAMUXOLTYUCZ-JOCHJYFZSA-N 398.457 4.384 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 12792322 RYQAVTLHYBXLOB-AWEZNQCLSA-N 386.858 4.263 0 40 GIAB CC(=O)c1c(C)cc(C)c(CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)c1C 12901735 YANYJBURHPCDBF-HNNXBMFYSA-N 382.435 4.311 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1ccccc1-c1nc2ccccc2s1 13042454 STZUQOVKESDYOG-UHFFFAOYSA-N 385.470 4.369 0 40 GIAB C[C@H](NC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1ccccc1 13069315 PTZQWKLEFSYXPP-INIZCTEOSA-N 394.496 4.179 0 40 GIAB Clc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)c(Cl)n1 13689924 ZYYFYZCQJFMLCC-UHFFFAOYSA-N 378.244 4.134 0 40 GIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3[C@@H](C)CCC[C@H]3C)cn(C3CC3)c12 13727215 GUEJIYSJWURIGE-TXEJJXNPSA-N 390.430 4.026 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 14117428 SYJPJGYXSLTCBW-INIZCTEOSA-N 399.498 4.218 0 40 GIAB O=C1N[C@@]2(CCCCc3ccccc32)C(=O)N1Cc1cccc(C(F)(F)F)c1 14231961 HMGPSHFZLZTXDY-HXUWFJFHSA-N 388.389 4.379 0 40 GIAB CC[C@H](C)c1ccccc1OS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 15328387 KRXKZWPKTIISOA-HNNXBMFYSA-N 387.501 4.267 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccccc2Br)cc1 16027555 CUJPJNANOMFCPX-UHFFFAOYSA-N 376.250 4.449 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3c(C)cc(=O)oc3C)c2cc1C(C)C 16313970 UDKSLIIWOQDFAL-UHFFFAOYSA-N 382.412 4.152 0 40 GIAB Cc1nc2c(sc3ccccc32)c(=O)n1CC(=O)Nc1ccc(Cl)cc1 16841895 HAERLJSNFUZVMF-UHFFFAOYSA-N 383.860 4.212 0 40 GIAB C[C@H]1Cc2cc(CCC(=O)NCCc3nc(-c4ccccc4)cs3)ccc2O1 19498136 NBNOPDDSWAAMOK-INIZCTEOSA-N 392.524 4.425 0 40 GIAB CCOc1ccc2nc(N3C(=O)CS[C@@H]3c3cccc(OC)c3)sc2c1 19927502 TWIUWFULDOCRTK-GOSISDBHSA-N 386.498 4.482 0 40 GIAB CSc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ncccn2)cc1 20735331 XVNVPAYFGGKVNK-MRXNPFEDSA-N 383.502 4.117 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCCc1ccccc1 22107692 UJVZZINKSGEXAR-QFIPXVFZSA-N 377.484 4.140 0 40 GIAB CCCOc1ccc(C(=O)N(C)Cc2cccc(OC)c2OC)cc1OCC 23057859 BMKHLCGWBQUMLY-UHFFFAOYSA-N 387.476 4.164 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 23101729 CGCZMYFFJACGAF-GOSISDBHSA-N 377.362 4.036 0 40 GIAB CC[C@H](C)C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 28403331 QRNZUEMHBLRXNU-LBPRGKRZSA-N 396.896 4.134 0 40 GIAB CCCc1nnc(NC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)s1 30571125 CIVWNJQMDOJBHI-UHFFFAOYSA-N 391.884 4.155 0 40 GIAB O=C(Cc1csc(-n2cccc2)n1)NCCc1ccc(Cl)cc1Cl 30819520 MCTNRHWTVGZFMN-UHFFFAOYSA-N 380.300 4.142 0 40 GIAB COc1cc(C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)cc2c1OCCO2 32809475 ACZUWFDXFPKBCN-UHFFFAOYSA-N 391.851 4.407 0 40 GIAB Cc1ccc(CN2CCCN(C(=O)c3sccc3-n3cccc3)CC2)cc1 32827626 FMXQUBYXSVDRLD-UHFFFAOYSA-N 379.529 4.195 0 40 GIAB O=C(c1cccnc1SC(F)F)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 32882872 GEVYMPITIRASNK-GFCCVEGCSA-N 388.443 4.292 0 40 GIAB Cc1nc(COc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cc2)cs1 32889249 QDSXYMUVLBMSGL-ZDUSSCGKSA-N 396.468 4.250 0 40 GIAB OCCn1ncc2c1CCC[C@H]2Nc1ncnc2sc(-c3ccccc3)cc12 32932676 TXDUWPNMROGDQT-QGZVFWFLSA-N 391.500 4.037 0 40 GIAB O=C(Cc1ccccc1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 34812527 ZUTOGPRZSGVVGJ-UHFFFAOYSA-N 397.478 4.258 0 40 GIAB COc1ccc(C(=O)c2sc3nc4cc(OC)c(OC)cc4cc3c2N)cc1 35288879 DSRYUNPPPYVYDK-UHFFFAOYSA-N 394.452 4.289 0 40 GIAB O=C(Nc1nnc(Cc2ccc(F)cc2)o1)Nc1ccccc1C(F)(F)F 38551199 VTRNNINACCHRFQ-UHFFFAOYSA-N 380.301 4.462 0 40 GIAB COc1cc(CNC(=O)Nc2cccc(Cl)c2)ccc1OC[C@H]1CCCO1 40105484 WYFXXPZADMLQOD-QGZVFWFLSA-N 390.867 4.228 0 40 GIAB CCn1c(CN(CCCn2ccnc2)Cc2cccc(F)c2)nc2ccccc21 43277706 FGJZEVOPDWNLDD-UHFFFAOYSA-N 391.494 4.484 0 40 GIAB Cc1nc(-c2ccc(NC(=O)Cc3cc4ccccc4[nH]c3=O)cc2)cs1 45078856 MKEIBGZFFSUWDI-UHFFFAOYSA-N 375.453 4.141 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccncc2)ccc1OC(F)F 54702465 RZLNYRQMUTUUMN-LJQANCHMSA-N 397.381 4.463 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cn2)ccc1O 54702754 BHLSUYYIBQBDBX-IBGZPJMESA-N 381.819 4.220 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1 57486753 CIZBAXFLJCUPKT-UHFFFAOYSA-N 384.867 4.307 0 40 GIAB O=C(NCc1cccc(F)c1)Nc1cc(C(F)(F)F)ccc1-n1cccn1 58880364 PZEWOHOGMWDBCC-UHFFFAOYSA-N 378.329 4.352 0 40 GIAB CCCCc1nc(-n2cccc2)sc1C(=O)N1CCN(c2ccccc2)CC1 61720631 WZHFPUNNAQQHLS-UHFFFAOYSA-N 394.544 4.239 0 40 GIAB Cc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21 65113383 AILYPRYNCOSDEO-UHFFFAOYSA-N 398.466 4.147 0 40 GIAB CCN(Cc1coc(-c2ccccc2)n1)CC1CCN(c2ccccn2)CC1 76108406 FDTUQZSXUAJZMA-UHFFFAOYSA-N 376.504 4.475 0 40 GIAB Cc1ccccc1OCCNC(=O)c1ccccc1CSC1=NCCS1 78985148 SYQLMUSEIXCWCM-UHFFFAOYSA-N 386.542 4.140 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2nc(-c3ccccc3)oc2-c2ccccc2)C1 82087269 VKJRIDJVXNFKCI-INIZCTEOSA-N 382.485 4.429 0 40 GIAB COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl 85413180 JGDUAZNHTAAOSZ-PBHICJAKSA-N 391.206 4.166 0 40 GIAB C[C@@H]1CC[C@@H]2[C@H](CCCN2C(=O)CCNC(=O)c2ccc3ccccc3c2)C1 95373476 ZNGPVDXZPJVOJZ-NQSCKRDGSA-N 378.516 4.387 0 40 GIAB O=C(N[C@H]1CCSc2c(F)cccc21)c1ccccc1NC(=O)C(F)(F)F 96012313 LCZMWXCYZFAHSJ-AWEZNQCLSA-N 398.381 4.293 0 40 GIAB COc1ccc(C(=O)N2CCC3(CC2)CCn2c(-c4ccccc4)cnc23)cc1 96243527 UMAGPURPCVZWAR-UHFFFAOYSA-N 387.483 4.136 0 40 GIAB CC1=C=C=C2C(=C1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1 101363154 CHNBGFCZZUMMCK-HKUYNNGSSA-N 387.405 4.397 0 40 GIAB COc1ccc(-c2csc(C3=C(O)CN(CCC(C)C)C3=N)n2)cc1OC 102732501 LYMJHLHFPDLZRG-UHFFFAOYSA-N 387.505 4.435 0 40 GIAB CCc1cccc(N(C(=O)c2cccc(S(C)(=O)=O)c2)[C@H]2C[C@H]3CC[C@H]2C3)c1 106918786 KDYVWVRYNCUTMU-SPEDKVCISA-N 397.540 4.488 0 40 GIAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OC 108000724 BTZLVXLMSGNUFB-UHFFFAOYSA-N 383.227 4.440 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 165720615 XDKGJVXZTACSSA-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB COc1ccccc1C1(CNC(=O)/C=C/c2ccc(SC)cc2)CCOCC1 211092803 LCGHGWZCKDIGOD-FMIVXFBMSA-N 397.540 4.295 0 40 GIAB CCc1ccc(OCC(=O)N[C@@H](C)c2ccc(F)cc2)c(Br)c1 216297263 APRPRRAZJZUJLN-LBPRGKRZSA-N 380.257 4.407 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 219024518 VDXBEKQSUKSQJB-SJORKVTESA-N 379.456 4.199 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1nnc(-c2ccc(Cl)cc2)s1 222641221 JPXDFBHNXXHKQW-UHFFFAOYSA-N 387.848 4.159 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 223062811 ICLNQRQKWCUBHP-LEWJYISDSA-N 398.576 4.397 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223275311 IUOJIKAUUVNFOW-IBGZPJMESA-N 398.522 4.319 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1C 224075667 CHSRSEOYRVMKAQ-SFHVURJKSA-N 398.522 4.317 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224764783 LBRLTQKJKPXYCW-FQEVSTJZSA-N 396.531 4.098 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224975140 DNGSUGITSKBGQL-OALUTQOASA-N 398.572 4.252 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225454573 DDOWPYODCFEZBJ-GOSISDBHSA-N 384.545 4.111 0 40 GIAB CCOC(=O)c1cc(NC(=O)Cc2cccc(Br)c2)ccc1Cl 225618803 CUTUJJLNWBQLFI-UHFFFAOYSA-N 396.668 4.460 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 225711157 NFBVNXWQBZTXDQ-HZPDHXFCSA-N 383.488 4.227 0 40 GIAB CCCCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C(=O)OCC 225783696 LAWWHZIVVQRLLW-UHFFFAOYSA-N 382.671 4.351 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)on1)N1CCc2cc(Br)ccc21 225900197 MYDWBZKCNJDOBQ-UHFFFAOYSA-N 387.208 4.446 0 40 GIAB FC(F)(F)c1ccc(Cl)cc1Nc1ncnc2c1cnn2C1CCNCC1 228920635 SXPUBTWKOXMGAJ-UHFFFAOYSA-N 396.804 4.167 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(O[C@H]2CCOC2)c(Cl)c1 253397665 FXRVPAGGLZYOQP-ZDUSSCGKSA-N 386.757 4.174 0 40 GIAB Cc1cccc(Nc2ccc([C@H]3CCCCN3C(=O)Cc3cccnc3)cn2)n1 257218038 DBPRMDAXWKDLEN-HXUWFJFHSA-N 387.487 4.220 0 40 GIAB C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCC(=O)NCc3ccccc3)ccc1OC2(C)C 257268434 MLRDVVPUYXQWJZ-ITSWEJNFSA-N 395.499 4.409 0 40 GIAB Cc1noc(C)c1-c1nccc([C@H]2CCCN2C(=O)CCc2ccccc2)n1 257318740 VPEKCYHBOQYEJB-LJQANCHMSA-N 376.460 4.045 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)ccc1OC 260772115 MLWLBRJNQJIOPL-CWFSZBLJSA-N 383.517 4.468 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2Cl)c(OC)c1OC 409410475 NEQZYLSIVIHQAE-RMKNXTFCSA-N 396.270 4.349 0 40 GIAB Cc1ccnc(-c2cccc(Nc3cc(-c4ccccc4)nc4ncnn34)c2)n1 522406009 PONMLXJITGQHON-UHFFFAOYSA-N 379.427 4.300 0 40 GIAB COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)Cc1cnccc1C 585101666 LXJBNUKGRYBORP-KRWDZBQOSA-N 389.293 4.067 0 40 GIAB Cn1cc(-c2cncc(CNC(=O)CCc3ccc(Cl)c(Cl)c3)c2)cn1 585400648 DOIMMKDEHAXBAN-UHFFFAOYSA-N 389.286 4.038 0 40 GIAB CO[C@H](C(=O)Nc1ccc(Cl)cc1Nc1ccc(F)cc1)[C@@H]1CCOC1 614952731 JYVIWYPDOTXFMN-XIKOKIGWSA-N 378.831 4.213 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc3c(c2)CCOC3)C(C)(C)C)c1 622864710 FQTOYQZIEMHMNR-UHFFFAOYSA-N 383.488 4.217 0 40 GIAB C[C@@H](c1cccc(Br)c1)S(=O)(=O)Cc1cnn(C(C)(C)C)c1 656556927 WHVPXHXSQHZBQO-LBPRGKRZSA-N 385.327 4.077 0 40 GIAB CN(Cc1ccccc1NCc1cc2n(n1)CCCC2)C(=O)c1cccs1 952847825 NYBYVXRHWBENFW-UHFFFAOYSA-N 380.517 4.165 0 40 GIAB CCOc1ncccc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615158559 QYGUJELEZGYNRV-UZLBHIALSA-N 397.494 4.139 0 40 GIAB O=c1c2ccc(F)cc2ncn1CC1CCN(Cc2ccccc2Cl)CC1 1888970080 ASRBIAFAEVEMMY-UHFFFAOYSA-N 385.870 4.101 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1 790151 YANWREVCPVJATI-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB O=C(CNC1CCCCC1)Nc1nc(-c2ccc(Br)cc2)cs1 873334 CMVXYUTUJOYOAR-UHFFFAOYSA-N 394.338 4.433 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CC[C@H](C)C2 1102445 SZEDKDOKSFHPTF-LBPRGKRZSA-N 391.464 4.206 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 2211085 MTXHRWTUKIUNBP-UHFFFAOYSA-N 399.402 4.499 0 40 GIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3)o2)cc1C 2403756 MGZBIQIVBGLPQR-UHFFFAOYSA-N 397.500 4.293 0 40 GIAB Cc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)ccc3=O)c2cc1C(C)C 3516432 KBYXOGPETHWKCU-UHFFFAOYSA-N 377.362 4.454 0 40 GIAB CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(Cl)cc1 3543178 FEMMLWPOXMDYIZ-UHFFFAOYSA-N 392.937 4.088 0 40 GIAB O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 3569893 LNWGYOJUQYZLKF-UHFFFAOYSA-N 390.480 4.079 0 40 GIAB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)C31C[C@@H]1c1ccccc1 4664296 PYWFUMYQCCIDME-GHNWGNPRSA-N 375.855 4.435 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731866 GFLCWENVOILVNP-LBPRGKRZSA-N 392.912 4.087 0 40 GIAB CC[C@@H](CO)Nc1nc(SC(C)C)nc2sc3c(c12)CC(C)(C)OC3 5477955 ZJLXNLNPXXKRHM-NSHDSACASA-N 381.567 4.226 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Nc3ccccc3)cc1)C2=O 5727916 VAZPCPOYUVNZNB-FDDCHVKYSA-N 376.456 4.255 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)o2)cc1 5864734 UIPKTCMVAWQELK-UHFFFAOYSA-N 379.363 4.193 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/NCc3ccccn3)c3ccccc3C2=O)c(C)c1 5899277 AWLCWROAMXOWJI-RCCKNPSSSA-N 383.451 4.016 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(C)c1 6146671 YXBJHNBMQAWJMD-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cnc2ccccc2n1 6608647 GQZJNPUFTBBJLL-UHFFFAOYSA-N 379.470 4.026 0 40 GIAB Cc1c(C(=O)OCC(=O)Nc2ccccc2)oc2ccc(Br)cc12 6790479 RTBMUEKSSRXQRJ-UHFFFAOYSA-N 388.217 4.299 0 40 GIAB CCN1C2=C(C(=O)CCC2)C(c2ccc(OC)cc2OC)C2=C1CCCC2=O 6953052 BSEQXKBUQCTSQC-UHFFFAOYSA-N 381.472 4.137 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)Cc2cccc(C(F)(F)F)c2)CC1 7268401 URTBQPAVAJCHMT-UHFFFAOYSA-N 391.437 4.029 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccccc1F 7334227 ATWMZGWQQGDBHN-UHFFFAOYSA-N 384.451 4.328 0 40 GIAB Clc1cccc(Cl)c1CNCCCSc1nnnn1-c1ccccc1 7541318 NUQDWGDFWCUQHO-UHFFFAOYSA-N 394.331 4.241 0 40 GIAB CC(C)CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7872836 CVJQUKCHDPBXMZ-ZDUSSCGKSA-N 383.521 4.014 0 40 GIAB COc1cc(OC)c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1Cl 7986118 ANJCJPHXWUTRBK-ONEGZZNKSA-N 396.226 4.391 0 40 GIAB CSc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1 8023696 RRVKQYJUEXCMES-KRWDZBQOSA-N 376.909 4.455 0 40 GIAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 8048495 HCRLUEGADFIVMC-UHFFFAOYSA-N 392.524 4.173 0 40 GIAB CCCCc1nnc(SCCCOc2ccc(C=O)cc2OC)n1CC 8731778 MKAJRRSXGJGQQV-UHFFFAOYSA-N 377.510 4.023 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3ccccc3)ccc1O2 8961283 IAKMUCNEEZYBCH-UHFFFAOYSA-N 380.425 4.154 0 40 GIAB C[C@H](Sc1nnnn1C1CCCC1)c1nnc(-c2cccc(Cl)c2)o1 9864155 JDUCQDQJOIWKQF-JTQLQIEISA-N 376.873 4.345 0 40 GIAB Cc1ccc(OCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(Br)c1 9902125 UYOITBQTHWGRPM-UHFFFAOYSA-N 399.288 4.203 0 40 GIAB O=C(CCCc1ccccc1)N1CCC(c2cc3ncccc3c(O)n2)CC1 12232197 FCLWVRXHNLGBST-UHFFFAOYSA-N 375.472 4.064 0 40 GIAB CSc1cccc(N2C[C@@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1 12522317 UAHLEBBUDUBLFD-INIZCTEOSA-N 395.528 4.000 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1cccc(NC(=O)C2CC2)c1 12867393 FNOOCOCJCBIVMZ-UHFFFAOYSA-N 393.270 4.037 0 40 GIAB CC(C)c1ccc([C@]2(C)NC(=O)N(Cc3coc(-c4cccs4)n3)C2=O)cc1 13041286 QVRJETZFVXXZKH-NRFANRHFSA-N 395.484 4.494 0 40 GIAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)Cc1ccc(Cl)cc1Cl 13674607 GAOOBGXLVBTDDL-MRXNPFEDSA-N 393.380 4.067 0 40 GIAB Cc1ccc(OC[C@H](O)Cn2c(COc3ccccc3)nc3ccccc32)cc1 14287696 MVXDLBDHLVZETC-LJQANCHMSA-N 388.467 4.364 0 40 GIAB Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1 16280052 QUQJHMDHQGYQNX-UHFFFAOYSA-N 376.909 4.022 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc4ccccc4c3)sc2c1 16321421 OATPRPNDZSCYLQ-UHFFFAOYSA-N 391.452 4.425 0 40 GIAB CCCc1nn(CC(=O)Nc2cc(Cl)ccc2C)c(=S)n1-n1cccc1 16806798 VVEYUTLNLDLYGV-UHFFFAOYSA-N 389.912 4.080 0 40 GIAB Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc(C(=O)O)c1O 20144926 PSRCLCMLFPRSDZ-UHFFFAOYSA-N 383.444 4.464 0 40 GIAB Cc1nn2c(ncc3c(=O)n(-c4ccccn4)ccc32)c1-c1cccc(Cl)c1 20737219 HWCRVHGMDGYSLC-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3n[nH]cc32)cc1OCc1cccc(Cl)c1 20738953 WEKGDGJIVOEVDE-HNNXBMFYSA-N 383.835 4.125 0 40 GIAB CCc1ccc(Cn2nccc2NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1 21599909 TTYLWPVFFNKSBS-IBGZPJMESA-N 381.863 4.089 0 40 GIAB CSc1cccc(NC(=O)COc2cc(C)nc(-c3ccc(C)cc3)n2)c1 21657891 YYAPWZWDTBKPFT-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB C[C@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)C1 22573677 BHYCSRDBMZICEF-HNNXBMFYSA-N 384.476 4.443 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)s1 22683200 VBKXNKBFXXWBKK-GOSISDBHSA-N 383.492 4.290 0 40 GIAB Cc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c(Br)c1 22702968 XYULSRSBTPNNDZ-SOFGYWHQSA-N 388.261 4.158 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1cc(-c2cc3ccccc3o2)on1 22768728 YKSCYAGBQWTWRE-UHFFFAOYSA-N 382.803 4.436 0 40 GIAB Cc1c(C(=O)N2CCC(C(=O)c3ccccc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 25681147 ZLNWYUPXEMSFHZ-UHFFFAOYSA-N 392.499 4.213 0 40 GIAB C[C@H](NC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)[C@@H]1CCCO1 26398915 BBDNAOVEKYGOGZ-LRDDRELGSA-N 393.940 4.406 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1ccc(Br)o1 27663931 ALKDTCCYRWXJTJ-LBPRGKRZSA-N 383.311 4.061 0 40 GIAB CC(=O)c1ccccc1NC(=O)COc1c(C)cc(Br)cc1C 28284428 PSCYUGDGVOCCAF-UHFFFAOYSA-N 376.250 4.286 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)N(Cc1cccc(F)c1)c1ccccn1 28293736 QWPKHRBSGANACV-INIZCTEOSA-N 380.419 4.230 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1coc(-c2ccc(F)cc2)n1 31042663 WXSRNJYFAILPGR-UHFFFAOYSA-N 385.464 4.273 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@H]2C)OCO4)cc1 31860891 OFWNMZRXUNSPIH-MPMWTEJESA-N 381.472 4.396 0 40 GIAB Cc1cc(NC(=O)[C@H](SCc2nc(-c3ccco3)no2)c2ccccc2)no1 32779162 MUDDXFQMTNTQDE-QGZVFWFLSA-N 396.428 4.239 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(OCc2ccccc2)CC1 32902762 NPKMHDMDYNMHEA-UHFFFAOYSA-N 396.512 4.462 0 40 GIAB CCOC(=O)N1CCC(C(=O)Oc2ccc(OCc3ccccc3)cc2)CC1 33002136 NKXXNKIMFISEJR-UHFFFAOYSA-N 383.444 4.040 0 40 GIAB CCOc1cc(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc(OCC)c1OCC 35594957 DOYLMOHQZAMAAO-OAQYLSRUSA-N 399.487 4.096 0 40 GIAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC[C@H](C)C2)cc1 36104745 DJFLBCRAOWZTBJ-KSSFIOAISA-N 384.549 4.443 0 40 GIAB CC(C)c1nc(CN2CCN(C(=O)c3cc(Cl)ccc3F)CC2)cs1 40120059 LAUNIHZEUXVWJM-UHFFFAOYSA-N 381.904 4.017 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Nc2cc(C(=O)N(C)C)ccc2C)cc1 40121228 KXLHKLYPIOUTAW-FQEVSTJZSA-N 381.476 4.074 0 40 GIAB CC(C)Sc1ncccc1C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 45059036 QIOWKFNMIKUERG-UHFFFAOYSA-N 378.501 4.388 0 40 GIAB Cc1ccc(C)n1-c1nc(CC(=O)NC2CCC(C(F)(F)F)CC2)cs1 45077296 WNZWHLPRSZHYQY-UHFFFAOYSA-N 385.455 4.330 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(OCc2ccccn2)c1 48309145 KVCYRZRPRBTWTC-UWJYYQICSA-N 383.492 4.377 0 40 GIAB Cn1c(SCc2ccccc2Oc2cccnc2)nnc1-c1cccnc1 50234939 XTMBBYDTQLMXIK-UHFFFAOYSA-N 375.457 4.357 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 55648271 BMAFVAKXALDLKD-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB CCOc1ccc(CNC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cc1OCC 57413508 FSVITPIEFRPVIK-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1 67801018 ZWISOFWPRUKCKW-UHFFFAOYSA-N 376.394 4.334 0 40 GIAB CC(C)c1noc(CN2C[C@H](C)N(Cc3nc(C(C)C)no3)c3ccccc32)n1 72308984 DFQORFAGHGEXDT-HNNXBMFYSA-N 396.495 4.115 0 40 GIAB COc1cccc(CCNC(=O)[C@H](C)Sc2cc(Cl)ccc2Cl)n1 79056965 DBBCSXJNGFLGJV-NSHDSACASA-N 385.316 4.237 0 40 GIAB COCc1cccc(OCC2(COc3cccnc3Br)CC2)c1 95455659 LYZBYHGUEJXQAL-UHFFFAOYSA-N 378.266 4.229 0 40 GIAB O=C(CSCC(=O)c1ccc(Cl)cc1)N[C@H]1CCCC[C@H]1C(F)(F)F 97010984 PAGJQVQFCXONDR-KGLIPLIRSA-N 393.858 4.493 0 40 GIAB Cc1c([C@H](C)NC(=O)N[C@H](C)Cc2ccc(O)cc2)cnn1-c1ccc(F)cc1 98029572 GHDPGVUQIOEVAO-CABCVRRESA-N 396.466 4.017 0 40 GIAB CCc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 100025890 HNKYTRFGAFJMPZ-ZHZULCJRSA-N 387.501 4.273 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2c(C)cccc2C)C(=S)N1 101170305 MUKDOTSDAGMVIA-HRAATJIYSA-N 382.485 4.025 0 40 GIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@H]2C1 102070993 ZIZDBJDOPITEJP-ZNOIYHFQSA-N 397.858 4.485 0 40 GIAB COC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 105819544 QZRNZOJWOBDCPV-ARSNJYAISA-N 387.435 4.440 0 40 GIAB COc1ccc(CNC(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1OC 211080984 PLJOVPFZIMGGTB-SFHVURJKSA-N 386.467 4.322 0 40 GIAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)NC1CCCCCCC1 219152315 GOOSWFZOJNEWQW-UHFFFAOYSA-N 398.528 4.091 0 40 GIAB CN(CCCNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 219412972 AKJXUKRYEKVOMG-UHFFFAOYSA-N 399.966 4.195 0 40 GIAB O=C(c1cncc(Br)c1)N1CCS[C@H](c2cccs2)CC1 219470035 BCJWSBLQNWYFLQ-AWEZNQCLSA-N 383.336 4.226 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1C 219521938 DFTUALALGQHEPS-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 222402330 FRJIPUFETYETMH-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 222964905 VABGVHGJCYHPFY-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 222993191 FKIHEUQTYLRCHZ-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 223018488 XVAJGZIQFJTQQG-WOJBJXKFSA-N 384.549 4.007 0 40 GIAB COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c2cccnc12 223250888 QNISEZVYGYEXSK-UHFFFAOYSA-N 383.256 4.351 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223540142 HQFZSIGUJJWWNW-LJQANCHMSA-N 380.532 4.296 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223722352 OMTAODLWHSTXOF-IBGZPJMESA-N 378.516 4.095 0 40 GIAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCCC1 225226003 BCGQRULWEQFXCD-CQSZACIVSA-N 395.341 4.025 0 40 GIAB NC(=O)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 225550393 IHZRWYBBNNEOKW-UHFFFAOYSA-N 386.879 4.045 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1)C1CC1 225724230 SCOHBCRROGAADD-JPYJTQIMSA-N 388.552 4.331 0 40 GIAB O=C(CCc1ccccc1Br)NCc1ccc(-c2ccco2)nc1 225751685 GOTMOWXBUUWFCO-UHFFFAOYSA-N 385.261 4.353 0 40 GIAB CO[C@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1 253472098 JADNSQOLIAMZOC-QGZVFWFLSA-N 379.334 4.449 0 40 GIAB Nc1c(C(=O)NCc2ccco2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173256 HTXWCRDIKQIOEV-UHFFFAOYSA-N 395.406 4.299 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3scnc3C)C2)o1 257323470 WKHRGBLMMGMPCD-INIZCTEOSA-N 397.500 4.059 0 40 GIAB Fc1ccc(CN2CCC[C@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1 306144247 ZAJFGTBDBMNVMO-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1C 408561574 JWANXILMBLSOEA-UHFFFAOYSA-N 387.505 4.122 0 40 GIAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Cl 408629007 HPDZVGJFRQSFBX-SNVBAGLBSA-N 392.908 4.276 0 40 GIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)cc1 409174349 SQSGKXLVHDUJQM-GZTJUZNOSA-N 384.432 4.063 0 40 GIAB Cc1ccc(C)c(-n2nc3cc(Br)c(N)c(Br)c3n2)c1 575415140 TZDIHEUKDSDHFO-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB CC[C@@H]1C[C@H](NC(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)CCO1 577407817 QEJRMOHLMPOJOL-CHWSQXEVSA-N 391.459 4.009 0 40 GIAB CN(Cc1ccccc1)[C@H]1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)C1 608164631 BYIZXHHDAXDYPA-IBGZPJMESA-N 394.906 4.077 0 40 GIAB CCCCc1ccc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)CO3)cc1 1615129371 MGNLRVHSBNKNKD-UHFFFAOYSA-N 392.543 4.427 0 40 GIAB Cn1cc(-c2cc(CNC(=O)CCc3ccc(Cl)c(Cl)c3)ccn2)cn1 1775966049 QHRKBWHZXIVDHM-UHFFFAOYSA-N 389.286 4.038 0 40 GIAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 1889211467 BOUSJGGXOFPPDJ-DFNIBXOVSA-N 387.549 4.046 0 40 GIAB CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 683216 FVHAGIPJUJPMBA-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(C)cc1 797495 UZIKNCGXMNQOSU-UHFFFAOYSA-N 397.500 4.169 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)c3cc(F)ccc3O)o2)cc1 885487 VKNPJHGVWMRTFN-UHFFFAOYSA-N 388.420 4.031 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CNc2ccc(Cl)cc2)o1 897303 NEOJGYUOWQSXKY-STQMWFEESA-N 394.928 4.217 0 40 GIAB COCc1cc(N2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccccc2)n1 1388934 AVHOROYTBNGNSP-UHFFFAOYSA-N 394.906 4.270 0 40 GIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)Oc3ccccc32)cc1 1629280 MZLRPXKKFRFKOM-FCHUYYIVSA-N 388.419 4.373 0 40 GIAB CCCC(=O)N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 2702045 DIMPGNIYMHUZHL-LLVKDONJSA-N 389.504 4.441 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2777550 FXQMDBDIKGCCBA-UHFFFAOYSA-N 385.399 4.406 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccccc1Cl 2796424 SNBWWFGBMLUAPI-UHFFFAOYSA-N 380.197 4.337 0 40 GIAB COc1cc(-c2nnc(-c3noc4c3C[C@H](C)CC4)o2)ccc1OC(F)F 2803834 HXXOXPHGOSTVEM-SECBINFHSA-N 377.347 4.126 0 40 GIAB C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(F)cc1Cl 3452735 YYOYMCPVQJYNPA-LLVKDONJSA-N 376.844 4.179 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2)cc1 3569733 FWABOFWOKZZAQX-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC1(C)C[C@@H]([C@H](CCNC(=O)c2ccccc2C(=O)O)c2ccccc2)CCO1 4027723 KPPXEWKTJDJEAL-RBUKOAKNSA-N 395.499 4.494 0 40 GIAB biogenic COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3CCCC3=O)nc2c1 4297180 KBGHEVMPOLQOLF-UHFFFAOYSA-N 392.480 4.152 0 40 GIAB O=c1c2oc3ccccc3c2n(Cc2ccccc2)c(=O)n1Cc1ccccc1 4315880 VOQMCBRECMDJPJ-UHFFFAOYSA-N 382.419 4.006 0 40 GIAB COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cccc(Cl)c1 4355252 JAOKEUBEZGGCLU-UHFFFAOYSA-N 394.818 4.472 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)coc3C)c3ccccc32)cc1 4555170 JYXULCKHFKGLHL-DEOSSOPVSA-N 389.451 4.212 0 40 GIAB COc1cccc2cc(-c3cc(=O)oc4ccc(OC(=O)N(C)C)cc34)oc12 4586176 BBAQOOUAYKYEID-UHFFFAOYSA-N 379.368 4.275 0 40 GIAB biogenic COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2Cl)cc1 4834794 FYQWSZPYIGIMLO-UHFFFAOYSA-N 398.846 4.218 0 40 GIAB COc1ccccc1-n1cnnc1SCc1ccccc1Br 4895123 TWMGJAIIXIPCOX-UHFFFAOYSA-N 376.279 4.331 0 40 GIAB O=C(CC1C(=O)CC(c2ccccc2)CC1=O)c1ccc(Br)cc1 5278881 NQCVKOUSDSIMJQ-UHFFFAOYSA-N 385.257 4.354 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(NC(C)=O)cc1)C3 5346323 KHDGYUZGOITYLV-UHFFFAOYSA-N 398.846 4.324 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1 6248675 VGDVGOUFAXEXBX-UHFFFAOYSA-N 376.909 4.298 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1C 6325082 LJFDLBXKOFZYFW-CIAFOILYSA-N 384.277 4.302 0 40 GIAB COC(=O)c1sccc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6397410 RWZHPADELLUVKG-UHFFFAOYSA-N 389.436 4.397 0 40 GIAB N#C/C(=C/c1cccn1-c1cccc(Br)c1)C(=O)NC1CCCC1 6969932 ZGWABMVQDNMPAG-KAMYIIQDSA-N 384.277 4.206 0 40 GIAB Cc1cc(C(=O)CN2C(=O)CC3(CCCCC3)C2=O)c(C)n1Cc1cccs1 7046853 SJFNMZLWBYVAHZ-UHFFFAOYSA-N 398.528 4.107 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc(C(=O)CC)cc1 7506599 WNUNPKIITMQCSL-UHFFFAOYSA-N 389.473 4.097 0 40 GIAB Cc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccccc1F 7602737 VQEVPGWTNUXZSR-UHFFFAOYSA-N 378.860 4.364 0 40 GIAB COc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c(OC)c1OC 7603067 YABCMCXMLFHFHT-GDNBJRDFSA-N 387.413 4.071 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3c(C)c(O)ccc23)c1 7718598 AMDHCKRBASEHCI-IBGZPJMESA-N 395.455 4.161 0 40 GIAB CCc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 8033317 CDCTYUDTZRRXSF-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB COc1ccc(CCc2nnc(NC(=O)C[C@@H](C)c3ccccc3)s2)cc1 9095470 NISUTTIMSOOHPJ-OAHLLOKOSA-N 381.501 4.464 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)NCCSc1ccc(Cl)cc1 9694914 DQUQMMWZBZHKCI-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCc1ccc(OC(F)(F)F)cc1 9796153 KWIJDVXKYHCBHS-UHFFFAOYSA-N 398.406 4.234 0 40 GIAB O=C(Cn1cc(-c2nnc(-c3ccco3)o2)c2ccccc21)NC1CCCC1 11695965 WJZYENQLPZPSIQ-UHFFFAOYSA-N 376.416 4.010 0 40 GIAB Cc1c(C(=O)NCc2ccco2)sc2ncnc(N3CCCCCCC3)c12 12244261 OVAKALTUOCFVTM-UHFFFAOYSA-N 384.505 4.293 0 40 GIAB Cc1ccc(-n2nc(C)c(NC(=O)CCc3ccc4c(c3)OCO4)c2C)cc1 12879613 XNWRRWQJWHIWGD-UHFFFAOYSA-N 377.444 4.098 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccsc2c1=O 12903201 SAXZGEICNCSGIQ-ZDUSSCGKSA-N 387.530 4.214 0 40 GIAB COc1ccccc1-c1nn(CN2CCc3sccc3[C@H]2C)c(=S)n1C 12910586 NPFMMCDCSCBMLV-CYBMUJFWSA-N 386.546 4.265 0 40 GIAB CN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)cc1Cl 12923743 BHADKAUQTBEMIV-UHFFFAOYSA-N 398.706 4.124 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1)c1ccc(Cl)cc1Cl 13022540 TZJRCRARHCXAQX-QWHCGFSZSA-N 395.286 4.316 0 40 GIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1Cl 13056208 OJEHHAUHMQNMPO-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB COc1ccc(CC(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)cc1 14188787 XAZCORVCYAQXLG-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB Fc1ccc(-c2nnn(CN3CCc4sccc4[C@@H]3c3cccs3)n2)cc1 14248671 BZNVUKBANCKOPQ-GOSISDBHSA-N 397.504 4.207 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc2c(c1)Cc1ccccc1-2 15760682 AAGNPSLOBGQYJP-UHFFFAOYSA-N 398.462 4.402 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccccc1)N(C)C 16599298 YNOHARVRHTXJIW-CXAGYDPISA-N 381.303 4.180 0 40 GIAB CCSc1nc2n(n1)[C@H](c1ccco1)C=C(c1ccc(OC)c(OC)c1)N2 17078482 SJELSFXWBSRNJM-AWEZNQCLSA-N 384.461 4.056 0 40 GIAB COc1cc(C(=O)NCCCN2CCC(C)CC2)ccc1OCc1ccccc1 17813139 UUNYZOFYVQFUEG-UHFFFAOYSA-N 396.531 4.126 0 40 GIAB COc1cccc(-c2cnc(NCc3ccc(F)cc3)nc2-c2nccn2C)c1 19291700 OARUTTFNWWKMBM-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB CC(C)c1nccn1-c1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)cc1 19454505 HCSPMGGXIDYISD-OAHLLOKOSA-N 393.443 4.130 0 40 GIAB COc1cc(CN[C@@H](Cc2cccs2)c2nccs2)cc(OC)c1OC 19549920 IQGCGZOEFBMOJB-HNNXBMFYSA-N 390.530 4.304 0 40 GIAB Cc1cc(Cc2cccc(F)c2)cc(C2CCN(Cc3cnn(C)c3)CC2)n1 19691596 FSJTUPPDNVYFTJ-UHFFFAOYSA-N 378.495 4.233 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCOCC2)c1C 19879497 JOQZJTWPORHJCT-LJQANCHMSA-N 397.500 4.027 0 40 GIAB O=C(O)c1cccc2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)c12 20496122 FXWAWMODBZKUNY-UHFFFAOYSA-N 393.786 4.494 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1 21882478 CXSNJDWWYPUDHQ-UHFFFAOYSA-N 381.501 4.133 0 40 GIAB CN(CCOc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 21916992 GQQWUWISAPFTJV-UHFFFAOYSA-N 391.496 4.162 0 40 GIAB O=C(Cc1cccc2ccccc12)NCC1CCN(Cc2cccs2)CC1 23128072 DWWRNCJCYZAYRO-UHFFFAOYSA-N 378.541 4.472 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)Nc3cccc(-c4nnco4)c3)o2)cc1 23146706 JCOIRDYAQVKTKE-UHFFFAOYSA-N 375.384 4.469 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3C)n2)cc1OC 23947774 ZTBBHPCDINNMHF-UHFFFAOYSA-N 398.484 4.462 0 40 GIAB Cc1cc2occ(CC(=O)Nc3ccc(N4CCOCC4)nc3)c2cc1C(C)C 27135450 GRSQBLMZYRADRG-UHFFFAOYSA-N 393.487 4.277 0 40 GIAB Clc1ccccc1Cn1cc(CNCCCN2CCOCC2)c2ccccc21 28427904 OMMVKACEISLTFW-UHFFFAOYSA-N 397.950 4.155 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 30754064 DKDQEYMTEDQMAW-FNNXTJRKSA-N 398.934 4.355 0 40 GIAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@@H]1COc2ccccc2O1 32593928 QKLVWFJMMFTHGQ-FQEVSTJZSA-N 399.406 4.182 0 40 GIAB FC(F)(F)c1cc(NCc2nnnn2-c2ccccc2)ccc1Br 32753360 KUOPXXCCFKWVBK-UHFFFAOYSA-N 398.186 4.056 0 40 GIAB COc1ccc(N(CCC(N)=O)C(=O)c2cccc(Oc3ccccc3)c2)cc1 32843477 XJVARWGGLLQBEN-UHFFFAOYSA-N 390.439 4.010 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 32904567 DSFRIKLGBRSFSO-HXUWFJFHSA-N 397.519 4.273 0 40 GIAB COc1cccc(CN(C)C(=O)c2ccc(COc3ccc(F)cc3)o2)c1OC 32964169 BHUDNNUSTQFQGG-UHFFFAOYSA-N 399.418 4.287 0 40 GIAB CCc1nc2ccccc2c(C)c1C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1 37150855 XPODXXCTWSCMGI-AWEZNQCLSA-N 387.439 4.260 0 40 GIAB O=C(Cn1cnc2ccccc21)NCC1CCC(c2nc3ccccc3[nH]2)CC1 38671592 QRGHRZTTWXTHAV-UHFFFAOYSA-N 387.487 4.003 0 40 GIAB Cc1cc(OCC(=O)NCc2ccc(-n3ccnc3C)cc2)cc(C)c1Cl 38753990 QQRAYDXTPXYGJF-UHFFFAOYSA-N 383.879 4.146 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1nccs1)CC2 42652101 FDLQJKPRLNBOAG-LJQANCHMSA-N 395.484 4.340 0 40 GIAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCCc3ccccc3)n2n1 43804394 XUFAZHYDJOMKDI-UHFFFAOYSA-N 394.500 4.192 0 40 GIAB C[C@@H](OC[C@@H]1CCCCO1)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 58003818 AGGVLXXMUXYGFF-HIFRSBDPSA-N 394.924 4.300 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(c2ccc(O)cc2)CC1 58158285 GUYMNCWXRNZVDE-UHFFFAOYSA-N 382.485 4.366 0 40 GIAB Cc1ccccc1NC1CCN([C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 58168296 XPSUKUQZZPBNHE-YHLJFGAHSA-N 395.591 4.345 0 40 GIAB Cc1nn(C)c2sc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)cc12 58434295 DOBKTAXYPVURKU-INIZCTEOSA-N 395.488 4.120 0 40 GIAB Cc1ccc(NC(=O)Cn2ccc3ccn(Cc4ccccc4)c3c2=O)c(C)c1 62007327 VSEWKTBRJGGKJG-UHFFFAOYSA-N 385.467 4.107 0 40 GIAB O=C(NCc1ccccc1Cl)c1cn[nH]c1-c1cccc(Br)c1 72329058 PPFJKZVLZSEMQX-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3ccnc(Nc4ccccn4)n3)C2)cc1 72377433 FDVBGLOOTUJZKR-GOSISDBHSA-N 375.476 4.003 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN2C(=O)c2cscn2)n1 72384067 QCVDDLGZFXNZID-MRXNPFEDSA-N 380.473 4.320 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)N1CCC[S@](=O)c2ccccc21 78899495 PYEWMRJCXOJVET-XMMPIXPASA-N 379.934 4.118 0 40 GIAB C[C@@H](CC(=O)c1ccccc1)NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1 79103282 IZUYCBXXKXPYBB-AWEZNQCLSA-N 398.409 4.330 0 40 GIAB O=C(N1CCC(Oc2cnccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1 90678013 IGGCXEWAFYJBIU-UHFFFAOYSA-N 385.895 4.012 0 40 GIAB CCc1c(C(=O)Nc2nc(-c3ccccc3F)cs2)cnn1-c1ccccn1 95962339 LMQDMEPRSYLFOK-UHFFFAOYSA-N 393.447 4.345 0 40 GIAB CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1 96102824 CMMZDNZDUYTJKK-UHFFFAOYSA-N 394.496 4.325 0 40 GIAB O=C(O)[C@@H]1CC[C@@H](NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 97235217 XRYZZJJXQNFDEG-VQIMIIECSA-N 379.435 4.021 0 40 GIAB Cc1oc(C2CC2)cc1C(=O)NC[C@H]1CC[C@H](c2nn(C)c3ncccc32)CC1 100216413 ANROAAAZWGITDO-WOVMCDHWSA-N 392.503 4.451 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)NC(=O)N1CCC(CO)CC1 106586108 VWZKNFHQLLIGJN-ZDUSSCGKSA-N 393.940 4.247 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc(CC)cc2Br)cc1 218865737 AYOQMDNGEVXTFJ-UHFFFAOYSA-N 392.293 4.105 0 40 GIAB Cc1cc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1Cl 218937495 GIAPBKPZJNMDQF-UHFFFAOYSA-N 393.314 4.338 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219325486 GTXPBQHJNPPASX-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB CCCOc1cc2c(cc1[C@H]1[C@@H](c3ccccn3)N=C3S[C@@H](C)CN31)OCO2 222567268 IKIPGGZFXIEIDM-SVIJTADQSA-N 397.500 4.188 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 223178574 ODBPPMSXCNZICK-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ncc(Cl)cc1Cl 224009771 IECVUUPINZHLEL-UHFFFAOYSA-N 396.343 4.423 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224200398 BRECNMHTFPXBML-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225012277 PVAJGFKARZLULC-UXHICEINSA-N 380.532 4.178 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc2c(c1)OCCO2 225678461 ALMAPZPGIFQAEF-MRXNPFEDSA-N 384.501 4.355 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)c1 226355241 GSICVDJLWRXHPX-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@@H]2CCCCN2C(=O)c2ccc(O)cc2)n1 257312808 UPPQKJRFLZZROV-IBGZPJMESA-N 392.459 4.130 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 408629166 NHTICNAUAYYQBL-ZDUSSCGKSA-N 386.517 4.259 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)cc1C 409184169 XQBOYWQTHSMNLB-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB Cc1ncc2n1CC[C@H](C(=O)Nc1ccc(-c3nc4c(F)cccc4[nH]3)cc1)C2 576673808 HBIVWABRBKNDNP-HNNXBMFYSA-N 389.434 4.075 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)CC1 618255957 LIQIMNZLHXLMJM-FQEVSTJZSA-N 393.508 4.305 0 40 GIAB O=C(O)c1ccccc1C1CCN(C(=O)Nc2cnc3c(c2)CCCC3)CC1 669502730 DEXDGARBJMWGSP-UHFFFAOYSA-N 379.460 4.070 0 40 GIAB O=C(NCc1ccnc(Oc2ccccc2)c1)c1ccnc(OC2CCC2)c1 677740352 XVIXXGGCZOWDHW-UHFFFAOYSA-N 375.428 4.130 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)c2c(F)cccc2Br)CC1 725327943 ZMYIXGYQOSHUCX-UHFFFAOYSA-N 386.261 4.418 0 40 GIAB Cc1nc(C)c(CNC(=O)C(C)(C)c2csc(-c3cc(F)ccc3F)n2)[nH]1 1635398233 OOOZKACBUNICEK-UHFFFAOYSA-N 390.459 4.022 0 40 GIAB CO[C@H]1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21 2332242770 PFRYPHUVAFPPIO-WKZKVMAPSA-N 394.519 4.048 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 869070 VBBLFLXIEQHQRF-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)cc1 1320543 UOVWHHITBYOMND-XMMPIXPASA-N 389.426 4.142 0 40 GIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1 2234900 OEUQGAZLGYYOIK-UHFFFAOYSA-N 397.544 4.448 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(C)cc3)N2C1=O 2487208 MOPUBABFXKNSHI-WMZOPIPTSA-N 386.517 4.233 0 40 GIAB CC1(C)COC(CCCC(=O)c2ccccc2I)OC1 2518035 WMLGNMBISXCWPW-UHFFFAOYSA-N 388.245 4.043 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@H](C)CN(C(C)C)C(C)C 2781211 FINJLLXDHQGILN-DGCLKSJQSA-N 396.885 4.048 0 40 GIAB Cc1sc2nc(COC(=O)c3cc(Cl)cc(Cl)c3)[nH]c(=O)c2c1C 3274972 CYLVJFUNTXIKIH-UHFFFAOYSA-N 383.256 4.265 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(F)cc3F)n2)c1 3284137 SSGYIEJERDKKCK-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 3319445 NTKOUUSGOCKVDR-UHFFFAOYSA-N 398.217 4.277 0 40 GIAB COc1ccccc1CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 3358741 BOMCCGBISQUBML-UHFFFAOYSA-N 394.905 4.250 0 40 GIAB CC(=O)Nc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1 3417747 DGKVQKQRVSJJGR-UHFFFAOYSA-N 379.279 4.138 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)N1CCCCC1 3482246 YGSQPQLHADALKO-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1nc2sc([C@@H](c3cccs3)N3CCc4ccccc4C3)c(O)n2n1 4121069 SSZPEGYJVSNZDJ-MRXNPFEDSA-N 382.514 4.014 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(Cl)c2)N3)C1 4524998 PHGXUALQJBAPFT-OAHLLOKOSA-N 391.880 4.345 0 40 GIAB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4ccc(C)c(C)c4)nnc3c2c1 4954427 XRSVRZDGEDUPPU-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB CCOc1ccc(NC(=O)c2c(O)n(CC(C)C)c3ccccc3c2=O)cc1 5444548 WNANDXBHFVEJEA-UHFFFAOYSA-N 380.444 4.014 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc(-c4cccs4)n[nH]3)c2C)no1 6035531 IZXGGUJLKAWDSR-UHFFFAOYSA-N 399.501 4.212 0 40 GIAB COc1ccc(CCC(=O)N2CCc3nc(-c4ccccc4)sc3C2)cc1 6662298 HANUZIVQXUWKPS-UHFFFAOYSA-N 378.497 4.336 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 6845567 ZEXMMKSTWQXAMY-UHFFFAOYSA-N 391.905 4.150 0 40 GIAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1ccc(C(F)(F)F)cc1 6846846 JUQHTKQPCCXKFD-UHFFFAOYSA-N 390.283 4.250 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1 6865392 LLWPUMKFYHZTGM-GOSISDBHSA-N 378.925 4.103 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(Br)cc1 7004035 SEYQTFAUQUQKPD-CQSZACIVSA-N 388.309 4.488 0 40 GIAB C[C@@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccccc2)o1 7067923 MOZDWYZRLFMMAY-SNVBAGLBSA-N 389.205 4.123 0 40 GIAB CC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)cc(-c3ccccc3)nc21 7473698 KPNFSAXEGHATDZ-UHFFFAOYSA-N 399.454 4.030 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)c3c(C)oc4nc[nH]c(=O)c34)cc2)c1 7738482 MEXBFPWQYYZGIC-UHFFFAOYSA-N 375.384 4.178 0 40 GIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1 7927259 JEVLVFFJWAUZNL-INIZCTEOSA-N 398.450 4.387 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8036602 RJEXNOCQZIYJMR-OFAQMXQXSA-N 380.517 4.066 0 40 GIAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N[C@@H](C)C2CC2)c1 8429777 YDJCRJWUJJHYKS-INIZCTEOSA-N 375.472 4.385 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@@H]2C1 8434391 LINYSQGWXMWDCB-UYAOXDASSA-N 388.467 4.401 0 40 GIAB CCOc1cc2c(cc1CSc1nnc3[nH]c4ccccc4n13)O[C@H](C)C2 8705109 BZEZZRYTWHLHKM-GFCCVEGCSA-N 380.473 4.225 0 40 GIAB COC(=O)c1cccc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)c1 8719051 ZPIHYCMSNPSMJC-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccco1 9198586 GETGZSVQXACKPR-OAHLLOKOSA-N 396.516 4.264 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccccc2)CC3=O)nc2ccccc12 9357562 ARZIQRABMBRULR-MRXNPFEDSA-N 381.439 4.385 0 40 GIAB CCC(=O)Oc1cccc2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)oc12 9431183 NWRRNMCQJONVKC-UHFFFAOYSA-N 376.368 4.134 0 40 GIAB O=C(Nc1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1)c1ccco1 11534782 YIWTVEQNBHOFIN-UHFFFAOYSA-N 388.345 4.481 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)cc1 11636979 ULJSGTZGSYUQRA-FQEVSTJZSA-N 385.460 4.448 0 40 GIAB O=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)NCc1ccco1 12321772 XJPZSDFGIGKJNF-UHFFFAOYSA-N 382.363 4.161 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 12361384 UNECFQHDVINEDD-LJQANCHMSA-N 390.867 4.075 0 40 GIAB O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1cccc2ncccc12 12390630 ZXRTTZFRQDQECQ-HXUWFJFHSA-N 391.496 4.250 0 40 GIAB C[C@@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccc(-n2ccnc2)cc1 12551799 FUULGLXSUNZYPJ-CYBMUJFWSA-N 390.270 4.435 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc(OC)c1 12944208 KZTYUMXGZXALDV-UHFFFAOYSA-N 379.372 4.061 0 40 GIAB CC[C@H](C(=O)NCCCCNC(=O)[C@H](CC)c1ccccc1)c1ccccc1 13576876 MZQYFDXKTDUOPW-SZPZYZBQSA-N 380.532 4.387 0 40 GIAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN(C2CC2)CO4)cc1OC 13692461 CSSIJNRSMUIWRD-UHFFFAOYSA-N 393.439 4.100 0 40 GIAB Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)c1 13696361 ODCSYUGECZLZSD-UHFFFAOYSA-N 398.528 4.016 0 40 GIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 14207684 PVDBAZHEPWSQJM-KRWDZBQOSA-N 377.847 4.086 0 40 GIAB COc1ccc(OC)c(NC(=O)/C=C/c2cc(Br)ccc2OC)c1 15082815 JSJYZZLMEPJPRK-RUDMXATFSA-N 392.249 4.127 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(O)c3c(C)cc(C)nc3n2)c1 15390655 LKWOWDDYHJLWPM-CQSZACIVSA-N 382.489 4.083 0 40 GIAB CCCC(=O)N1CC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19501026 GOOWFEHCDJTTNO-QFIPXVFZSA-N 384.545 4.065 0 40 GIAB CCCn1c(CN2CCC(n3c(=O)oc4ccccc43)CC2)nc2ccccc21 19526014 NPMKMTSGGIJTRQ-UHFFFAOYSA-N 390.487 4.191 0 40 GIAB Cc1cnc(C(=O)N2CCC(c3cc(Cc4ccccc4)cc(C)n3)CC2)cn1 19691669 CRVVYTINQYWBLX-UHFFFAOYSA-N 386.499 4.099 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1 19933291 HHFBZNQFCWSMTF-IBGZPJMESA-N 395.522 4.020 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCc5ccccc54)nc3C2)cc1 20101603 FXVGMSQLHWSBFC-GOSISDBHSA-N 385.467 4.401 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2CCc2ccccc2)cc1OC 20110955 BZRSRMDHZYODOI-UHFFFAOYSA-N 375.468 4.419 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN2CCOCC2)c1 20483915 YQVWBSFJTKGGMO-UHFFFAOYSA-N 398.812 4.443 0 40 GIAB O=C1C[C@H](c2ccco2)Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc21 20673001 PICJUYPMOZEJQH-LJQANCHMSA-N 387.483 4.441 0 40 GIAB COc1ccc(NC(=O)c2sc(N(C)c3ccccc3)nc2C)cc1OC 22245333 OTTVNQAMZOBREB-UHFFFAOYSA-N 383.473 4.489 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(-c3nc(C)no3)cc1)O[C@H](C)C2 23008495 YJJMFGTWDUDPDC-GFCCVEGCSA-N 379.416 4.019 0 40 GIAB O=C(CSc1nnc(-c2ccccn2)o1)Nc1cc(Cl)cc(Cl)c1 27753370 HVSGYIFGJZOAMV-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3ccc(CC)cc3)n2)cc1 28287408 QEHVBFDXHCHOCR-UHFFFAOYSA-N 383.473 4.184 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)c3ccc(Cl)nn3)ccc21 32795490 XDIGHOYRBVGJED-UHFFFAOYSA-N 393.878 4.333 0 40 GIAB O=C(NCc1cccc2ccccc12)NCC1CCN(Cc2ccco2)CC1 38489597 YTVYFNMRRXQIMR-UHFFFAOYSA-N 377.488 4.144 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1occc1CS(=O)(=O)c1ccccc1 40018240 UGURZLUEXAGFKE-UHFFFAOYSA-N 389.860 4.468 0 40 GIAB O=C(/C=C/c1ccc(OCc2cccnc2)cc1)N1CCC[C@H](C(F)(F)F)C1 40074180 RMKYTCLOLHETBT-HKMNZKMDSA-N 390.405 4.475 0 40 GIAB CSc1ccc(NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1 40131741 LFUPCPHJQJVSRB-UHFFFAOYSA-N 387.486 4.200 0 40 GIAB O=C(Nc1nccs1)c1ccc(Oc2ccc(F)cc2Br)nc1 40140101 MTVAXTSTLWNUJK-UHFFFAOYSA-N 394.225 4.484 0 40 GIAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(OC[C@H]2CCCO2)cc1 40152453 XMHMVZUSKLNLCW-HXUWFJFHSA-N 391.427 4.079 0 40 GIAB C[C@@H](c1ccccc1)n1cnnc1S[C@H](C)C(=O)Nc1ccc(F)c(F)c1 48355390 YFXAAKUGCBVPHF-QWHCGFSZSA-N 388.443 4.285 0 40 GIAB O=C1c2ccccc2N[C@@H](c2csnn2)N1c1cccc(C(F)(F)F)c1 48356248 XERPNJIWYQQREE-OAHLLOKOSA-N 376.363 4.328 0 40 GIAB Cc1cc(N)nc(SCC(=O)N2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)n1 53561810 RJMRMFIXYAXKBK-CQSZACIVSA-N 397.331 4.130 0 40 GIAB CCc1ccc(C(=O)Cn2nc(-c3ccccc3Br)ccc2=O)cc1 57486321 VGTZKDKNYBCFSY-UHFFFAOYSA-N 397.272 4.118 0 40 GIAB CCCCCCOc1ccc(C(=O)N[C@H](C)COCC(F)(F)F)cc1OC 57993472 NLZSVRNUVONBRD-CQSZACIVSA-N 391.430 4.352 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2C)s1 58202592 YZZPLNOANIHABP-UHFFFAOYSA-N 379.532 4.050 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N3CC[C@H](Nc4ccccc4)C3)c2c1C 65567734 RXPPYYFRNYEOBV-INIZCTEOSA-N 396.516 4.176 0 40 GIAB Cc1ccc(-c2nnc(Cc3nc(-c4cccc(Br)c4)no3)o2)cc1 67246222 BZMVJSRKANOEBM-UHFFFAOYSA-N 397.232 4.448 0 40 GIAB CC[C@H](C(=O)N1CCC(NC(=O)c2ccc(C)c(C)c2)CC1)c1ccccc1 72056871 HLSBUNNRVDFUFW-QFIPXVFZSA-N 378.516 4.218 0 40 GIAB C[C@](O)(CNCc1c[nH]nc1-c1cccnc1)C(c1ccccc1)c1ccccc1 72289916 AFUKSXJKRYSVPX-VWLOTQADSA-N 398.510 4.144 0 40 GIAB CCN(CC)C(=O)CN1CCC(c2cccc(Cc3ccccc3C)n2)CC1 72348756 MWOJMOOHJQGGHA-UHFFFAOYSA-N 379.548 4.029 0 40 GIAB CN(C(=O)c1ccc2c(c1)COC2)[C@@]1(c2ccccc2Cl)CCCCC1=O 89310214 NEPWCHXSBIUDHA-JOCHJYFZSA-N 383.875 4.481 0 40 GIAB CCCn1c(SCCn2c(C)nc3ccccc32)nnc1-c1ccncc1 89960665 IRGTXBHVWSSHAK-UHFFFAOYSA-N 378.505 4.201 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C3CCCC3)CC2)n1 100738833 WJLPDSHKYXPTKX-IZAXUBKRSA-N 378.520 4.427 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O 102546475 BUPLRYGXYMDIFZ-ZIAGYGMSSA-N 384.428 4.048 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)c1 222565063 PSTSRZGIJGQDPZ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 222844582 PZWGLIHYPACUTF-RBUKOAKNSA-N 397.935 4.302 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223544695 AKCGOSDTNXYOCN-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1 223748189 VMXLOZHXJITYKR-PMACEKPBSA-N 378.501 4.212 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCC1(c2ccccc2)CCOCC1 224522761 UVMYZWGEHQDIPL-IBGZPJMESA-N 381.516 4.442 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 225341205 GKKQKUYTOBFHNK-KRWDZBQOSA-N 398.934 4.335 0 40 GIAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1 225623357 JPURPJWKPNOXHS-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1)C1CC1 225672031 SATCEJMGZDBSMG-QHCPKHFHSA-N 388.552 4.331 0 40 GIAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC(=O)O)cc1 225741707 JHVQDKRLJAVEOS-UHFFFAOYSA-N 379.497 4.346 0 40 GIAB Cc1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919093 MLKFCLUKJUMIIL-UHFFFAOYSA-N 393.516 4.132 0 40 GIAB COc1cc(N(C)C(=O)C(F)(F)F)ccc1NC(=O)c1cc2ccccc2o1 226285822 YHOQSLVLHARDBQ-UHFFFAOYSA-N 392.333 4.219 0 40 GIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC3CC3)CCOCC2)c1 257198064 RLKNVISFTGKRQU-UHFFFAOYSA-N 383.463 4.119 0 40 GIAB CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CCCN(C(=O)c2cccs2)C1 257237633 HHJWDAZOCXPCAW-CYBMUJFWSA-N 399.541 4.079 0 40 GIAB O=C(O)c1cnc(N2CCC[C@H]2c2cccc(F)c2)nc1CCc1ccccc1 257247553 IZLRTMYCDDLCDE-NRFANRHFSA-N 391.446 4.441 0 40 GIAB Cc1cccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@@H]3Cc2ccccc2)n1 257286413 PLNGBHLCPOGHHV-ACUMWEPGSA-N 389.543 4.137 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257290569 QDLOKFUWVYKCGN-IBGZPJMESA-N 398.894 4.096 0 40 GIAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4O)OCC[C@@]31C2 257294366 QTUGDYXDFWLKBT-YKRPYPKWSA-N 387.520 4.200 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc(I)cc2F)c1 408623194 RYAMMUKVXXEFNK-UHFFFAOYSA-N 385.176 4.081 0 40 GIAB Cn1c2c(s/c1=N\C(=O)c1ccc(Br)cc1)CCc1ccccc1-2 409198297 BTMDJTHIBDUYRN-VZCXRCSSSA-N 399.313 4.356 0 40 GIAB CCCN1CCC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 513404291 GIVCEHHVMFFMRI-UHFFFAOYSA-N 375.900 4.155 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1 575620096 IQSBJKVWCYTSNY-MRXNPFEDSA-N 392.377 4.364 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CC[C@@H](c2nccn2C)C1 578202333 FOMIBVZSVBLXCO-ZWKOTPCHSA-N 390.487 4.029 0 40 GIAB Cc1cccnc1-c1noc(-c2ccccc2OCCN2CCCC[C@H]2C)n1 585084080 UNNBIADWTUBJIG-QGZVFWFLSA-N 378.476 4.360 0 40 GIAB COc1ccc2c(c1)[C@@H](C(=O)N1CCOc3c1cccc3C(F)(F)F)CC2 1130645066 WXHVVIORFRJADJ-AWEZNQCLSA-N 377.362 4.169 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CC1(N2Cc3ccccc3C2=O)CCOCC1 1565524610 PAPDCXHGWFMAOP-UHFFFAOYSA-N 398.890 4.182 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1CCCN(c2ccccc2Cl)CC1 1568770630 CUKVWCTVUUQSFQ-UHFFFAOYSA-N 399.853 4.085 0 40 GIAB O=C(NCc1ccc(Cl)cc1)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1888876404 BWOJCGQMYBRNIV-HOTGVXAUSA-N 379.291 4.268 0 40 GIAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCCC1 647054 ZFTPGVLLVDUZQO-JKSUJKDBSA-N 378.398 4.170 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1-c1ccccc1OC 793559 IBTCHHIFBKNKJA-AWEZNQCLSA-N 382.489 4.093 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)N1[C@@H](C)CCC[C@H]1C)OCCO3 928314 GUXXHKDTEQIVJF-GASCZTMLSA-N 386.517 4.196 0 40 GIAB Cc1cc(C)c2c(c1)cc(CN(C(=O)c1ccco1)C1CCCC1)c1nnnn12 1367217 WEHZGTMTLYEHFE-UHFFFAOYSA-N 389.459 4.072 0 40 GIAB O=C(OCCOCCN1CCCCC1)N1c2ccccc2Sc2cccnc21 1698105 DTVJXCOMJLLMAK-UHFFFAOYSA-N 399.516 4.323 0 40 GIAB world CCCCN(C)CCNc1cc(C)nc(Nc2nc3ccc(Cl)cc3[nH]2)n1 1706642 ZCZUTODAQODHEZ-UHFFFAOYSA-N 387.919 4.202 0 40 GIAB Cc1ccccc1COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1 2351670 YITFTAWFFLGDHL-HYARGMPZSA-N 398.487 4.344 0 40 GIAB O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21 2467166 PKZDUEUZDLPGLZ-UHFFFAOYSA-N 375.453 4.448 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(I)cc1 2663127 JADKIXLVECCOKS-MRXNPFEDSA-N 377.225 4.099 0 40 GIAB CCc1nc2ccccc2c(NC(=O)CNCCc2c[nH]c3ccccc23)c1C 3144001 DECUXTSWLOPBSI-UHFFFAOYSA-N 386.499 4.358 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)c3ccccc3OC)s2)cc1 3221401 FVSPLGDLDQUTHU-UHFFFAOYSA-N 387.486 4.274 0 40 GIAB Cc1ccc(-n2c(SCc3nnc4n3CCC4)nnc2-c2ccccc2)cc1 3293252 NYIZDLLFBVFXDS-UHFFFAOYSA-N 388.500 4.073 0 40 GIAB C[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3575909 UXAVZXXOQUXTNM-OAHLLOKOSA-N 378.428 4.053 0 40 GIAB Cc1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N2CCOCC2)c1 4585544 JTCWFEMRRXMYGZ-XDOYNYLZSA-N 385.920 4.379 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)c(Br)o1 4628468 CYSAOFUSKLFSFP-XFFZJAGNSA-N 397.022 4.149 0 40 GIAB C[C@@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@@H](C)Cc1ccccc1 4697244 GMHMUINNIBNVCL-PMACEKPBSA-N 380.532 4.042 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1Cc1ccco1 5213877 XBGBEOUZOVENJO-UHFFFAOYSA-N 394.456 4.166 0 40 GIAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 5241734 BSDOYAUDNURZBT-UHFFFAOYSA-N 386.498 4.164 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2cccc(C)c2)o1 5294534 DKMBSADZCBKETG-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CC(C)c1ccc2[nH]c3nc(SCC(=O)Nc4ccc(F)cc4)nnc3c2c1 5625170 IZPXQRFXWBZYIS-UHFFFAOYSA-N 395.463 4.499 0 40 GIAB COc1ccccc1-c1nnc(SC[C@@H]2CCCCO2)n1Cc1ccco1 6509273 NAQHUVFDXFWPOU-INIZCTEOSA-N 385.489 4.256 0 40 GIAB O=C(CNCCC(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1 6733389 MJEXHZWHSIKWKJ-UHFFFAOYSA-N 384.523 4.383 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2ccccc2Cc2ccccc2)cc1F 7990618 SZQZEEHDOULLBW-UHFFFAOYSA-N 392.474 4.496 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)C(=O)O1 8191886 DAMCWQGPLDUPPO-ACJLOTCBSA-N 390.468 4.212 0 40 GIAB Cc1ccccc1OCC(=O)NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 8654860 QQBFBJDSACLKCJ-HXUWFJFHSA-N 386.923 4.371 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCc1coc(-c2cccs2)n1 9796688 URKIDLBORMWEDP-UHFFFAOYSA-N 387.486 4.052 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2F)cc1NS(=O)(=O)c1ccccc1 10314376 UKVIYRYDMJYTDK-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c1 10325523 ABXATECHSXOHPM-KRWDZBQOSA-N 396.512 4.250 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(-c2cn3ccccc3n2)cc1 10895355 XYGCABXYSQPESD-UHFFFAOYSA-N 381.439 4.449 0 40 GIAB COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3cc(C)no3)nc12 11693201 BZUMCCKRXGBJIA-UHFFFAOYSA-N 399.428 4.050 0 40 GIAB COc1cc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)ccc1N1CCCC1=O 12073883 OPAWHARIHCKADK-CYBMUJFWSA-N 384.501 4.261 0 40 GIAB COc1cc(OC)c(-c2nc3cnccn3c2NC2CCCCC2)cc1OC 12113837 SCXYFFIDDRTTAC-UHFFFAOYSA-N 382.464 4.167 0 40 GIAB Cc1onc(-c2cccnc2)c1C(=O)N[C@@H](Cc1cccs1)c1nccs1 12226006 IRWOEKUFDUWBDQ-HNNXBMFYSA-N 396.497 4.277 0 40 GIAB Cc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@H](O)c3ccc(Cl)cc3)CC1)O2 12329810 PNAIPXYJYHICDW-UXHICEINSA-N 387.907 4.033 0 40 GIAB Cc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(CC(=O)O)c3n2)cc1 12395262 SCHAOSOGFDRVCM-UHFFFAOYSA-N 375.350 4.388 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc2ccccc2n1 12536744 PBYHDIQLFOIFMC-OUKQBFOZSA-N 395.409 4.013 0 40 GIAB COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cn1 12548882 FTJWYPSUWCGOBK-UHFFFAOYSA-N 381.819 4.248 0 40 GIAB Cc1ccc(-c2noc([C@@H](C)NCc3ccc(N4CCCC4=O)cc3)n2)cc1F 12763010 AJQIEKIINXIXLQ-OAHLLOKOSA-N 394.450 4.162 0 40 GIAB Cn1ncc2c(Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ncnc21 12794472 KTKDJWYLBSJLBZ-UHFFFAOYSA-N 387.321 4.362 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2OC(F)(F)F)N1C[C@@H]1CCCO1 12810002 IRWWXDIGDBHUHS-SCLBCKFNSA-N 392.377 4.331 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccsc2)s1 12849211 CTONFVISNYKOIP-QPEQYQDCSA-N 379.869 4.406 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(Br)cc1F 12988336 SOJAVJFIERHGKZ-UHFFFAOYSA-N 391.284 4.114 0 40 GIAB COC(=O)[C@@H](Cc1ccc(Cl)cc1)c1cc(=O)oc2c(C)c(OC)ccc12 13691732 XZWIFBHZWVVYLZ-KRWDZBQOSA-N 386.831 4.263 0 40 GIAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 14495426 PFEBNCSOGSZJJX-CQSZACIVSA-N 377.271 4.289 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)Nc1ccc(Cl)c(Cl)c1 17743733 FSJCAKFYYMPDSG-UHFFFAOYSA-N 394.302 4.494 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C[C@H]3CC=CCC3)CC2)C1 19019845 BXODBSMOFHJNMO-INVBSJAUSA-N 382.548 4.397 0 40 GIAB Cc1cccc(-c2ccccc2C[C@@]2(C(N)=O)CCN(C(=O)c3ccccc3)C2)c1 19235498 LKMKVVSBZUQVJE-SANMLTNESA-N 398.506 4.222 0 40 GIAB Cc1cccc2c(C[C@H](C)NC(=O)CCn3nc(C(F)(F)F)cc3C)c[nH]c12 19236609 HBUKLRKLSGYSRY-ZDUSSCGKSA-N 392.425 4.138 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)N(CC)CC)C1 19498478 YPVNNZMSMJYUIK-HSZRJFAPSA-N 398.572 4.455 0 40 GIAB COc1ccccc1CN1CCC[C@@H](c2cc(C(=O)NC3CCCCC3)on2)C1 19570297 HNKKRTBEDNQKCQ-QGZVFWFLSA-N 397.519 4.125 0 40 GIAB Cc1[nH]c2cccc(C(=O)N3CCC[C@](C)(C(=O)NC4CCCC4)C3)c2c1C 19746679 MHGUWOKSHCOIPZ-QHCPKHFHSA-N 381.520 4.086 0 40 GIAB CCCC[C@@](O)(c1ccc(OC)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20440758 RZLQUASGHIXFJM-BJKOFHAPSA-N 383.532 4.189 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1F 21352231 NCMLCJBBCQQKNW-UHFFFAOYSA-N 399.491 4.272 0 40 GIAB O=C(CN1CCN(Cc2cccc3ccccc23)CC1)Nc1ccccc1Cl 23251481 FUMJTBJRQNXKMJ-UHFFFAOYSA-N 393.918 4.250 0 40 GIAB CC(=O)c1ccc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)s1 27344863 SQTCYSUBNCKQCB-MRXNPFEDSA-N 376.909 4.171 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1ccc(F)cc1F 28229137 FLTBZGXYXVMLAE-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccc(Br)cc1F 28235368 QTDGFEZALBWDPQ-QMMMGPOBSA-N 394.166 4.312 0 40 GIAB O=C(Nc1ncc(Cc2cc(F)cc(F)c2)s1)c1cc2ccccc2[nH]c1=O 32907525 MDJIKOIJVXIHPQ-UHFFFAOYSA-N 397.406 4.106 0 40 GIAB COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2OC)cc1 35289814 IXFVKFLUZIIHDJ-SEJPIABJSA-N 394.515 4.019 0 40 GIAB CSc1cccc(NC(=O)Cc2csc(NC(=O)c3ccsc3)n2)c1 38739649 YZYCYUKYGKUWNU-UHFFFAOYSA-N 389.527 4.360 0 40 GIAB O=C(NCCSCc1ccco1)[C@H]1CCCN(Cc2ccccc2Cl)C1 38852041 BAIUXPXKCISWLK-KRWDZBQOSA-N 392.952 4.195 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)C[C@@H](NC(N)=O)c1cccc(C)c1 40069180 DLMLLZLOTJPIBV-QGZVFWFLSA-N 383.492 4.039 0 40 GIAB Cc1c(NC(=O)N[C@H](c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C 40094901 UWYBXHBTOCDGHO-IBGZPJMESA-N 378.476 4.003 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 44909928 CPDUASDAEMXERC-OAQYLSRUSA-N 398.522 4.185 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CN1CCC[C@@H]1c1cccc(Br)c1 48273468 PPMMWHJAMQQRFR-QZTJIDSGSA-N 379.342 4.377 0 40 GIAB C[C@@H](c1ccccc1Cl)N(CN1C(=O)NC2(CCCCC2)C1=O)C1CC1 48275708 PUKVBHTVFPWLTN-AWEZNQCLSA-N 375.900 4.078 0 40 GIAB Cc1c(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cnn1C(C)(C)C 48275975 VPWGOKCOYWCOFI-UHFFFAOYSA-N 383.492 4.260 0 40 GIAB Cc1c(C(=O)NC2CCCCCCC2)nnn1-c1ccc(Br)cc1 51317966 IGPUHCNIAZYBMU-UHFFFAOYSA-N 391.313 4.181 0 40 GIAB COC(=O)c1c(NC(=O)c2nc(-c3cccs3)oc2C)sc(C)c1C 58378102 YIGBQCPJAOBFKA-UHFFFAOYSA-N 376.459 4.429 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C 58432211 ZAKASKXJXLVQEY-CZUORRHYSA-N 393.325 4.266 0 40 GIAB CC(=O)Nc1ccc(C(F)(F)F)cc1NCC(=O)NC1CCCCCCC1 64398661 WQYFVWGJCJKXMK-UHFFFAOYSA-N 385.430 4.305 0 40 GIAB Cc1csc([C@@H]2CCCCN2C(=O)[C@H]2CCCN(Cc3ccccc3)C2)n1 65553713 OBZRVCMGVGGFKO-PMACEKPBSA-N 383.561 4.417 0 40 GIAB COCCOc1ccccc1N[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl 67989627 KCUSBXXJMIHJTF-GFCCVEGCSA-N 383.275 4.458 0 40 GIAB Cc1cccc(CN(Cc2ccccn2)C(=O)Nc2ccnn2CC(C)C)c1 72306017 TXYZQQAWMKQYMU-UHFFFAOYSA-N 377.492 4.477 0 40 GIAB COCCC(=O)N1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 72353915 WEVUTFKKJJEXQP-IBGZPJMESA-N 386.923 4.377 0 40 GIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4oc(C)nc4C)C3)n2)c1 72362709 QMGZYVZLFUKURT-KRWDZBQOSA-N 392.459 4.202 0 40 GIAB COc1nc(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc2ccccc12 84213321 HPENDPSKTODQAY-UHFFFAOYSA-N 389.455 4.040 0 40 GIAB CCCc1nc(-n2cccc2)sc1C(=O)N1CCO[C@@H](c2ccccc2)C1 95473267 JMATUGTZSKJURX-GOSISDBHSA-N 381.501 4.100 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1ccc2c(C)cccc21)CC3 96114912 JKKQHWNLGMAMBP-UHFFFAOYSA-N 387.483 4.415 0 40 GIAB biogenic O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 105129923 ARYKCXSXYKZPAT-YZVOILCLSA-N 392.430 4.004 0 40 GIAB O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1Cc1ccc(Br)cc1 106724226 XGIQASONWPTXCP-DHDCSXOGSA-N 390.258 4.391 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 169619741 BTUCOQAOMFLIKK-CGXUPHRESA-N 388.596 4.432 0 40 GIAB CCOC(=O)[C@@H]1CCCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)C1 195560969 LSLFUYBBYJAPSU-HXOBKFHXSA-N 399.462 4.209 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 223609236 WXUZRRJIEYNOJL-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 223931920 BDBKAMBDSVCRTB-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224271185 NCHVRYJMNUZYIE-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CCOC(=O)c1ccccc1N(CC)S(=O)(=O)c1ccc2ccccc2c1 225049032 ISDUVLBHZPCVNW-UHFFFAOYSA-N 383.469 4.232 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@H](C)c2ccccc2)cc1 225139312 XYOMWLZSVWUURN-CEZZIEKDSA-N 388.467 4.279 0 40 GIAB CC(C)Oc1cccc(CNC(=S)Nc2ccc(N3CCCC3=O)cc2)c1 225524430 FHQZZLQNWGVBOW-UHFFFAOYSA-N 383.517 4.087 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(C)cc3C)n2)cc1 225829697 ONHOFPMZBZOGRK-UHFFFAOYSA-N 382.489 4.239 0 40 GIAB CC(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@@H](C)C2)n1 225888950 XIBUWFFALFZCLY-OAHLLOKOSA-N 385.537 4.200 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N1CCC(Oc2cccc3cccnc23)CC1 238816361 BOFUTBFUPBUFQJ-QGZVFWFLSA-N 376.456 4.072 0 40 GIAB COc1cccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 243893907 RQYCHWJCPSJWTC-UHFFFAOYSA-N 394.515 4.484 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)/C=C\c3cc(F)ccc3F)C[C@@H]2c2ccccc2)n1 253473068 RFDMRRISMJDAEQ-VGCSBSMUSA-N 395.409 4.079 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@@H](c2cc3cccc(Br)n3c2)C1 261507788 MHIGDKKZERZGKZ-CQSZACIVSA-N 381.270 4.010 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(C(=O)CC3CC3)CC1)Oc1ccccc1-2 306139749 TZEFMUZIPZTYPC-UHFFFAOYSA-N 379.504 4.216 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Nc3ccc(F)cc3)c1)C2=O 408721093 CSNFYRNQDVBONH-FDDCHVKYSA-N 394.446 4.394 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 409093319 ZZXIVWQJYCVNDE-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB COc1ccc(-n2c(C)nnc2SCCOc2ccccc2Cl)cc1 409097958 JRJOVXJKHXBCQP-UHFFFAOYSA-N 375.881 4.409 0 40 GIAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC 409252560 SQVPXRPRPSLTKT-MHWRWJLKSA-N 399.896 4.210 0 40 GIAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)cc1 409369023 XULUCSCRJBHTTN-SQOUVECCSA-N 399.446 4.007 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@@H]2CCO[C@H](c3nccn3C)C2)cc1Cl 574609901 QWGVNWXTXVKGNZ-ABAIWWIYSA-N 383.279 4.077 0 40 GIAB Cc1ccccc1Oc1cc(F)cc(F)c1NC(=O)N1CCC[C@@H]1CCO 621517933 MSUADJFPCCVYFI-OAHLLOKOSA-N 376.403 4.444 0 40 GIAB CC(C)CCN1CCC2(CCCCc3ccccc3OCC(=O)N(C)C2)CC1 643563693 MHCBRWVFGAOBQK-UHFFFAOYSA-N 386.580 4.379 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC[C@H](c1ccsc1)c1ccco1 670958163 IHWOEOYLRCUMDI-QGZVFWFLSA-N 395.459 4.443 0 40 GIAB C[C@@H](NC(=O)NCc1noc2ccccc12)c1nc2ccccc2n1C(F)F 1222678394 CFXDEKIGNKRKJD-LLVKDONJSA-N 385.374 4.133 0 40 GIAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1 1505840575 CMBOAQVHUUBNEK-QVHXHXEWSA-N 378.516 4.487 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1529051494 DGABKXLVXPYZII-KAGDVYQISA-N 392.580 4.478 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1cc2ccccc2oc1=O 1889074433 JDVJHYJKPAIEON-HNNXBMFYSA-N 397.477 4.046 0 40 GIAB CCN(CC)c1ccc2cc(C(=O)Nc3cc(C)ccc3OC)c(=O)oc2c1 778545 DTZCQQKOXDMTGX-UHFFFAOYSA-N 380.444 4.209 0 40 GIAB Cn1nc(C(=O)Nc2cccc(Cl)c2)cc1C(=O)Nc1cccc(Cl)c1 821585 HWFFDKDTIUMJOB-UHFFFAOYSA-N 389.242 4.232 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c(C)c1 1004047 UMBNBDIFBMRYFA-UHFFFAOYSA-N 380.488 4.383 0 40 GIAB O=C1Nc2ccccc2/C1=C/c1cc(Br)c(O)c(Br)c1 1007417 BBVGRROSWSHBNU-YHYXMXQVSA-N 395.050 4.410 0 40 GIAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCCC1 1341134 LRVCRSLNRLINHP-UHFFFAOYSA-N 380.492 4.275 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1 2376360 IORUFMJOXMELBX-UHFFFAOYSA-N 395.532 4.041 0 40 GIAB CCc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 2472281 SGLNTNJKRJJAJO-SJORKVTESA-N 398.308 4.332 0 40 GIAB CCOC(=O)CCCCCCC(=O)c1ccccc1I 2580293 JNVASPNEMFBGMC-UHFFFAOYSA-N 388.245 4.378 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNCCC(C)C 3164074 NTHGFXQTQQSNIT-UHFFFAOYSA-N 388.533 4.474 0 40 GIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCCCC1 3237861 QIUWXCSCSFOBCV-UHFFFAOYSA-N 390.480 4.155 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)c1 3245529 DJXFEISWAKOFJD-GFCCVEGCSA-N 379.334 4.092 0 40 GIAB Cc1cc(C)cc(OCC(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 3269472 BHOZJKQXJJTXFK-RYGJVYDSSA-N 376.493 4.229 0 40 GIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1 3569698 SHSVVGPNDSWNIC-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB COc1ccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c(OC)c1 4072062 XQXGPLPHXQAWID-UHFFFAOYSA-N 399.516 4.275 0 40 GIAB O=C(Cc1cccs1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 4120485 DEFZWJDOVAPPJQ-UHFFFAOYSA-N 384.448 4.441 0 40 GIAB O=C1N[C@H](c2ccc(F)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525924 MIBJTYLEARBBCS-FQEVSTJZSA-N 393.487 4.300 0 40 GIAB Cc1ccc(C2=C[C@H]3c4ccccc4O[C@@]4(C(=O)N(C)c5ccccc54)N3N2)cc1 5093529 YRNJBESDMBBVGS-DHLKQENFSA-N 395.462 4.119 0 40 GIAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1 5093965 TVUQJVFZXTVRCN-HNNXBMFYSA-N 395.484 4.203 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 5269400 MKRRLTWJZNOGAL-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB Cc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 5489915 FHTKUBZKAMKGAN-DHIUTWEWSA-N 393.450 4.194 0 40 GIAB Cc1ccc(N2C(=O)/C(=C/NCc3ccccn3)c3ccccc3C2=O)cc1C 5797495 RJJYJQZAWSESAG-PXLXIMEGSA-N 383.451 4.016 0 40 GIAB CCc1cc2c(CSc3nnc(-c4ccccc4)n3C)cc(=O)oc2cc1O 6140389 QOKJUKGYPRYTSR-UHFFFAOYSA-N 393.468 4.149 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C)cc1 6213923 LEXURHMEKOLTPI-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(F)c2)c1 6263890 KTYNMMXFOUISGW-UHFFFAOYSA-N 393.871 4.345 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3cc(C)c(Cl)c(C)c3)oc2c1 6471198 ZNBJHAZDKRULQU-UHFFFAOYSA-N 387.823 4.074 0 40 GIAB COc1cccc(N2CCN(C(=O)CSc3ccc4ccccc4c3)CC2)c1 6623648 RPWNPXVFQQWCTF-UHFFFAOYSA-N 392.524 4.289 0 40 GIAB Cc1cccn2c(NC(=O)Cn3ccc(C(F)(F)F)n3)c(-c3ccccc3)nc12 6654192 SPXXXIWBXRYQKO-UHFFFAOYSA-N 399.376 4.164 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1cccc(O)c1)S[C@H](C)C(=O)N2 6679214 RFDAXSNLIWXUDK-XIKOKIGWSA-N 383.448 4.189 0 40 GIAB COc1ccccc1CNC(=O)c1ccccc1OCCOc1ccccc1 6941057 LDEDSFIJVTWHPG-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB Cc1ccc(C2=NN(C(=O)CN(C)Cc3ccsc3)[C@H](c3ccco3)C2)cc1 7927108 PAUOOJLJBOZIDI-FQEVSTJZSA-N 393.512 4.459 0 40 GIAB Cc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)c(Cl)c1 7976100 JRMAYGNLWBKEBC-UHFFFAOYSA-N 397.862 4.222 0 40 GIAB O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1)[C@H]1CCCO1 7987796 QRRQCMUOCIEWSG-CYBMUJFWSA-N 393.390 4.495 0 40 GIAB CCOc1c(Cl)cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)cc1OC 8179814 AOFMJGCEWBVAKM-SXGWCWSVSA-N 387.819 4.100 0 40 GIAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OC 8253607 LFVXKMSCSFYUDZ-UHFFFAOYSA-N 394.309 4.197 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(OC)c3)cc21 8959690 IJVSZGFHVLYYFF-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1cccc(F)c1 9037044 IVGRFTIBDPUCCC-UHFFFAOYSA-N 380.444 4.338 0 40 GIAB CC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccn12 10272932 CZKKNXISAGLXGN-UHFFFAOYSA-N 378.428 4.061 0 40 GIAB O=C(CSc1cccc[n+]1[O-])Nc1ccc(Oc2ccccc2Cl)cc1 11071396 BDXDYNBRLQWQBJ-UHFFFAOYSA-N 386.860 4.497 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccc(Cl)cc4)ccc1c23 11691595 HEZUBIXPCIIFDJ-UHFFFAOYSA-N 387.844 4.241 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H](C)Cc1c[nH]c2ccccc12)CC3 12296690 SSBWTIGHLWFFCQ-OAHLLOKOSA-N 387.483 4.421 0 40 GIAB biogenic CN(Cc1ccccc1N1CCOCC1)C(=O)Cc1c(Cl)cccc1Cl 12517475 SJTMZAQVHXNCDG-UHFFFAOYSA-N 393.314 4.031 0 40 GIAB O=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)C[C@H]1CN1CCCC1 12651007 RWSANADENYLJKX-XZOQPEGZSA-N 394.515 4.079 0 40 GIAB COc1ccc(-c2nc(CN3c4cccc5cccc(c45)S3(=O)=O)co2)cc1 12923712 HUTPUDGVGAIIRK-UHFFFAOYSA-N 392.436 4.212 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccc(Cl)c1 12939566 TTXYAQRNBZWEEX-DVQDXYAYSA-N 396.918 4.469 0 40 GIAB CCOc1ccc(Oc2ccccc2NC(=O)CCN2CCSC2=O)cc1 12982888 BDWMVZYGPQFOKK-UHFFFAOYSA-N 386.473 4.375 0 40 GIAB C[C@@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C(F)(F)F)c1 14574548 ZXEIGULWGBLRHE-CYBMUJFWSA-N 376.378 4.323 0 40 GIAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 15197284 GKJMQWHZRRGKIP-KRWDZBQOSA-N 393.508 4.099 0 40 GIAB O=C(CCCc1nc2ccccc2s1)OCc1nc(-c2ccsc2)no1 16064839 SCFXXGYKHNMYHH-UHFFFAOYSA-N 385.470 4.474 0 40 GIAB O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1OCc1ccc(F)cc1 17370915 ZJMXJQAAGCPFKI-UHFFFAOYSA-N 393.414 4.106 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)CCNC(=O)c1ccccc1Cl 18831475 JPCSBNIMRATXFT-UHFFFAOYSA-N 385.316 4.224 0 40 GIAB O=C(C1CC1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373159 JPLBNHUIWWRCJK-HXUWFJFHSA-N 385.471 4.356 0 40 GIAB CCc1cccc2cc([C@H]3N4CCC[C@@H](C4)c4nc5ccccc5n43)c(=O)[nH]c12 19523023 SOQNXZHHPATRIV-XDHUDOTRSA-N 384.483 4.180 0 40 GIAB O=C(CCCNC(=O)c1ccco1)Nc1nc(-c2ccc(Cl)cc2)cs1 19626582 XDAGOTWYWZEUAV-UHFFFAOYSA-N 389.864 4.205 0 40 GIAB CN(C)Cc1ccccc1CNC(=O)CCc1ccc(-c2ccccc2F)o1 21938466 XUPURKUSYNSQSL-UHFFFAOYSA-N 380.463 4.396 0 40 GIAB O=C(OCc1cccc(F)c1)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1 24522721 MVODXDPPJMIPGO-UHFFFAOYSA-N 398.455 4.298 0 40 GIAB CC1(C)CC(NC[C@H](O)COC(c2ccccc2)c2ccccc2)CC(C)(C)N1 25329368 BGHWTZLRRYJEDI-QFIPXVFZSA-N 396.575 4.052 0 40 GIAB CN(CCC(=O)Nc1ccnn1C1CCCC1)Cc1nc2ccccc2s1 28888769 VWXWSNVUYNPQJF-UHFFFAOYSA-N 383.521 4.069 0 40 GIAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2cc(C)nc(C(C)C)n2)c(C)c1 29614225 CHWDTOUKFZDJES-HNNXBMFYSA-N 386.521 4.354 0 40 GIAB Cc1sc2c(c1C)c1nc(-c3ccco3)nn1c(=O)n2Cc1ccccc1 32105514 FVHKVKZDWJTHSQ-UHFFFAOYSA-N 376.441 4.031 0 40 GIAB O=C(Cc1cccc(F)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32479870 JHQHLAWPYUCBFQ-UHFFFAOYSA-N 383.444 4.434 0 40 GIAB Cc1ccc(C(=O)Nc2c(C)nn(COc3ccc(F)cc3F)c2C)s1 32610392 NOGSNGJOYZIIPF-UHFFFAOYSA-N 377.416 4.437 0 40 GIAB O=C(Nc1cccc2cccnc12)c1cc(=O)c2cc(Br)ccc2o1 32623258 ZSBXCMMFNXVSKS-UHFFFAOYSA-N 395.212 4.356 0 40 GIAB CNc1ccc(-c2noc([C@@H]3CCCN3Cc3cnc4ccccc4c3)n2)cn1 35426093 LPOMQQGMOVSQNO-IBGZPJMESA-N 386.459 4.059 0 40 GIAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2cccc(OC)c2)cc1 36148716 DNLFSKFMWOIDRX-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB Cc1ccc2c(C(=O)Cn3cnc4sc(C)c(C)c4c3=O)c(C)n(C)c2c1 36366485 UKPMSPPLWIKLBR-UHFFFAOYSA-N 379.485 4.066 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 38772510 LWNWHRRZQQDFER-INIZCTEOSA-N 380.488 4.266 0 40 GIAB CCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3ccccc3F)c12 39556491 WSZLLDCHZAGFRH-ODLFYWEKSA-N 393.487 4.079 0 40 GIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)COc2ccccc2-c2ccccc2)C1 40121342 OKZMUTKVRBNEQE-WOJBJXKFSA-N 380.532 4.217 0 40 GIAB Cc1ccc(C)n1-c1nc(CC(=O)N(Cc2ccc(F)cc2)C2CC2)cs1 40131575 OLDDVHKPFFYVAS-UHFFFAOYSA-N 383.492 4.423 0 40 GIAB COc1ccc(NC(=O)Cn2ccc3ccc(Br)cc32)cc1OC 40283528 LYVJKWNFAAGYTC-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB COc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(OC)c1 47219450 QPWPSHUEASJTLQ-SXGWCWSVSA-N 375.446 4.249 0 40 GIAB Cc1c(Cl)cccc1-n1ccnc1S[C@@H](C)C(=O)NCc1ccco1 48309346 YXFNFDARTIWTKL-ZDUSSCGKSA-N 375.881 4.224 0 40 GIAB CCn1ncc2c(C(=O)Nc3ccc(NC(C)=O)cc3)cc(-c3ccccc3)nc21 54562999 POEDHZFZAMRHRJ-UHFFFAOYSA-N 399.454 4.329 0 40 GIAB O=C(Nc1cccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c1)c1ccncc1 55986545 WOXHIUVZWVEFBR-UHFFFAOYSA-N 389.499 4.167 0 40 GIAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(C(C)C)C4)cc1OC 57172464 LEGRJCMCBZUJGP-UHFFFAOYSA-N 395.455 4.346 0 40 GIAB biogenic CCCCn1c(SCC(=O)Nc2cccc(C)c2)nc2ccsc2c1=O 57426378 MIVBTTBNBJJBJH-UHFFFAOYSA-N 387.530 4.297 0 40 GIAB CCC[C@@H](c1nnnn1C1CCCC1)N1CCN(c2cccc(C)c2C)CC1 57669565 BNXVVCICDZOYHA-NRFANRHFSA-N 382.556 4.068 0 40 GIAB Cc1cc(=O)oc2c3c(ccc12)OCN(Cc1cccc(C(F)(F)F)c1)C3 61997630 GKIFSCHLRYJZOJ-UHFFFAOYSA-N 375.346 4.472 0 40 GIAB biogenic CCc1noc(-c2cccnc2N2CCCN(Cc3cc(C)ccc3C)CC2)n1 65257897 JKCMTIUSWPCITN-UHFFFAOYSA-N 391.519 4.023 0 40 GIAB CC(C)c1ccc(-c2cc3c4nn(CCc5ccccc5)c(=O)n4ccn3n2)cc1 67260551 SKNAIOUYBJGRDS-UHFFFAOYSA-N 397.482 4.177 0 40 GIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)ccc1OC 67774130 VQLGBQOUZDSROA-UHFFFAOYSA-N 377.444 4.021 0 40 GIAB CCS[C@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(Br)cc2C)C1 72305264 HSJTYKXMCBXAAS-CABCVRRESA-N 385.371 4.302 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@@H](c2ccc(F)cc2)N2CCC31CC2 72326467 MGFYPUCPLDEZLV-QFIPXVFZSA-N 377.463 4.177 0 40 GIAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCCC2)C1 72395922 MBTJIJWPYXJPOI-DEOSSOPVSA-N 395.547 4.435 0 40 GIAB COc1ccccc1C1(C(=O)N2CCC(c3cccs3)CC2)CCOCC1 77103462 WVRCLMKRWZIANQ-UHFFFAOYSA-N 385.529 4.211 0 40 GIAB C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cc(-c2ccco2)nc2ccccc12 78964234 KBBYNXIKPAHHEA-AWEZNQCLSA-N 383.407 4.482 0 40 GIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCCc1ccccn1 79476809 OEMMXKAFPLETFO-KRWDZBQOSA-N 393.314 4.259 0 40 GIAB O=[S@](Cc1cc(Cl)c2c(c1)OCO2)Cc1csc(-c2ccco2)n1 84436652 YOWLQMJAQHUGFR-DEOSSOPVSA-N 381.862 4.234 0 40 GIAB O[C@H](CN1CCC([C@H](O)c2ccccc2)CC1)c1ccccc1C(F)(F)F 84522230 FICNGSBHBDMXFG-WOJBJXKFSA-N 379.422 4.184 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCCSC[C@@H]1CN1CCCC1 90609011 PEAJOSZVAOYTDE-QFIPXVFZSA-N 394.584 4.248 0 40 GIAB O=C(NC[C@H]1COC2(CCCC2)O1)Nc1ccccc1SC(F)(F)F 95459677 WNTWOEMJGOWKNE-NSHDSACASA-N 376.400 4.106 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21 96053462 NIRVKHMHXPFQGQ-HXUWFJFHSA-N 396.531 4.439 0 40 GIAB O=C(CCSc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1 96096889 YWLLWELZOZJSEW-UHFFFAOYSA-N 376.909 4.287 0 40 GIAB C[C@@H]1C[C@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)C(=O)O1 96871294 GBBURUCPMBGNFS-RXJRQRMSSA-N 389.407 4.175 0 40 GIAB Cc1cc(NC(=O)c2csc(-c3ccccn3)n2)cnc1N1CCCCC1 97033711 MIBZOODGBJBJDF-UHFFFAOYSA-N 379.489 4.151 0 40 GIAB Cc1ccc(COc2ccc([C@@H]3C=C(c4cccnc4)Nc4nnnn43)cc2)cc1 103419149 CCEGZUDRLWNGCQ-QFIPXVFZSA-N 396.454 4.012 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1cccc(OC)c1 103591724 ZAWTUHVZVVXLPX-IBGZPJMESA-N 375.424 4.402 0 40 GIAB CCOc1cccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1O 106783525 YYGQABZKWDHMGE-AQTBWJFISA-N 399.468 4.215 0 40 GIAB CCOc1ccc(NC(=O)N2CCC(N3CCC[C@H]3CSCC)CC2)cc1 206792792 ZXBJBROOZVUYAN-IBGZPJMESA-N 391.581 4.299 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(OC)c(C)c3OC)N21 222648674 KNQAIXIYGHGFLO-GDIGMMSISA-N 383.517 4.387 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1C 222672885 QHFFXQQLXQTHSV-IBGZPJMESA-N 396.531 4.014 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n1Cc1ccccc1 222736560 HYWCCZGDPOFQJR-LEWJYISDSA-N 376.529 4.151 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223141480 ODXSLMQYHVFYFB-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccccc1C 223240478 ZOPBSKBAHSAGBO-KRWDZBQOSA-N 392.546 4.105 0 40 GIAB COc1ccccc1OC[C@@H](C)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 223736572 VUXRYACDVVWEDV-MSOLQXFVSA-N 385.504 4.478 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223792560 LVHYIGUFMOJPNH-LJQANCHMSA-N 378.516 4.014 0 40 GIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(F)cc1 223924660 NXNOAUHLLKFLOW-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224055507 UBLRXHXBPCIOCS-KRWDZBQOSA-N 384.495 4.090 0 40 GIAB CCC(C)(C)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224274576 DNYMIYFNFPNHNV-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225052534 XFTOHKNGULJWTG-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@H](C)C(=O)NC(C)C 225488928 FRJRMLNYKVMORY-HXUWFJFHSA-N 396.531 4.096 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OC)c1)C1CC1 225857664 NWOSRUWLBNZJFL-QKKBWIMNSA-N 377.481 4.184 0 40 GIAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)c(C)c1 225919489 QUSRVTIQXBGABV-UHFFFAOYSA-N 375.852 4.347 0 40 GIAB COC(C)(C)C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257255678 KILRHGYQWMPCJP-QGZVFWFLSA-N 376.884 4.397 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)CC 408696717 DTISCHGDABJIFA-UHFFFAOYSA-N 396.896 4.196 0 40 GIAB CC(C)(C)NC(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409136213 RRCKYNXUTVYULY-UHFFFAOYSA-N 394.456 4.017 0 40 GIAB Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 409380325 CNSUKEPUCDMCGD-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1nc(O)ccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 578089242 GBHPDBSUSZVIAH-UHFFFAOYSA-N 392.299 4.405 0 40 GIAB O=C(O)c1cc(-c2ccccc2)nc2c(I)cccc12 1857793881 OOYNAIOVYDDTKL-UHFFFAOYSA-N 375.165 4.205 0 40 GIAB O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)C1CCCC1 633196 BNAYIQPGQWUXDF-QFIPXVFZSA-N 390.483 4.111 0 40 GIAB CCC1=NN(C(=O)c2ccc(C)cc2)[C@@](O)(c2ccc(Br)cc2)C1 706305 KURSOCQBAGFECW-IBGZPJMESA-N 387.277 4.215 0 40 GIAB O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1cccc(Cl)c1 729451 OMXGENZGYLGXLC-HOCLYGCPSA-N 382.268 4.334 0 40 GIAB CCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@](O)(c2ccc(OC)cc2)C1 799724 WISIFDIRGXMGRA-QHCPKHFHSA-N 380.488 4.450 0 40 GIAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 915461 RVRBRTOMBOJOAV-UHFFFAOYSA-N 389.480 4.300 0 40 GIAB CC(C)COC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 937535 ZJMXZSQTEOWZQK-UHFFFAOYSA-N 383.469 4.453 0 40 GIAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NC(C)(C)C 1355135 SIWXLAANFRWFHZ-UHFFFAOYSA-N 399.466 4.051 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4C)C3)n2)c1 1360488 SRDSCWKFCVUJSU-KRWDZBQOSA-N 377.444 4.073 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)c1 2227038 AAGLCXPUHCHKCN-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccccc5)nnc4c23)C1 2292567 CTVQVFVRSLGQTH-GFCCVEGCSA-N 394.525 4.439 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 3243200 VRTJJXKGGMGWIP-LLVKDONJSA-N 385.769 4.472 0 40 GIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 3384988 TZJBVLSHMHEGGF-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB CCOc1ccc2nc3sc(C(=O)NCc4ccccc4)c(N)c3cc2c1 4125418 YOZQYLIWEZFIQG-UHFFFAOYSA-N 377.469 4.360 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(C)csc4n3)cc2)cc1 4249126 RXGQRZKLQZOKAP-UHFFFAOYSA-N 399.497 4.181 0 40 GIAB CC(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1 4385692 DSZBECSXCSIWMO-UHFFFAOYSA-N 385.895 4.228 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 4546340 OQGSLEHJFGNUHI-ZDUSSCGKSA-N 392.377 4.096 0 40 GIAB CCSc1cccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)c1 4585792 QWSUHKKKSDLEBI-UHFFFAOYSA-N 385.445 4.118 0 40 GIAB O=C(NCCCc1nc2ccccc2n1Cc1ccc(F)cc1)c1ccco1 4625983 GJTWBGPFEGVTPV-UHFFFAOYSA-N 377.419 4.179 0 40 GIAB O=C(CSc1nnnn1C1CCCCC1)Nc1c(Cl)cccc1Cl 4943270 APSUUXUGQSWQFO-UHFFFAOYSA-N 386.308 4.216 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 4979893 HNWQUQMUDBYICV-INIZCTEOSA-N 392.528 4.458 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1 5266379 ZIHWQXROLDBYND-KRWDZBQOSA-N 391.471 4.111 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 6224583 SRZPPPOCNUZEIP-AWEZNQCLSA-N 394.924 4.286 0 40 GIAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2 6627298 XZLPQMXTBWZYLI-GORDUTHDSA-N 380.227 4.425 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccc(O)c(OCC)c1 6747842 QFIZISODGISQKJ-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC2 6885939 XLOLZFPYFPGFIS-UHFFFAOYSA-N 376.890 4.456 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 7106142 WGYWFWPZTBFMMD-KRWDZBQOSA-N 384.495 4.239 0 40 GIAB C[C@H]1Cc2cc(-c3csc(-c4ccc(F)cc4)n3)ccc2N1S(C)(=O)=O 7274211 NDIMYMJWGGNZFY-LBPRGKRZSA-N 388.489 4.327 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)ccc1Br 7709474 CPDPVMARZRAUJQ-UHFFFAOYSA-N 377.263 4.107 0 40 GIAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccccc1Br 7973150 OFIUXXBZJFJQEZ-UHFFFAOYSA-N 388.309 4.490 0 40 GIAB COc1cc(/C=C/C(=O)OCCOc2ccccc2F)ccc1OC(F)F 7988648 CNKQQAOGVFYBSM-VQHVLOKHSA-N 382.334 4.071 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c1 8041173 VJMXXRYNYMAJAF-UHFFFAOYSA-N 388.533 4.303 0 40 GIAB Cc1ccc([C@@H](NC(=O)c2cc(S(C)(=O)=O)ccc2C)c2ccccc2)cc1 8342744 VEXDOBJHUCDCDO-QFIPXVFZSA-N 393.508 4.226 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 8470089 FTXYKWSFFVLBBL-NTEUORMPSA-N 386.407 4.289 0 40 GIAB CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9936496 GHIHWWFDLQKJAN-HNNXBMFYSA-N 395.894 4.277 0 40 GIAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(C(C)=O)c[nH]3)n2)cc1 11434967 ACLKRDHPVMYPCK-UHFFFAOYSA-N 396.472 4.332 0 40 GIAB O=c1cc(CSc2nnc(CC3CCCC3)[nH]2)c2cc3c(cc2o1)CCC3 12154808 PMBPPMHALRKZFZ-UHFFFAOYSA-N 381.501 4.425 0 40 GIAB C[C@@H](NCc1cc(-c2ccc(Cl)cc2)c[nH]c1=O)c1ccc2c(c1)OCCO2 12220841 SXAIDTAVHMBBPZ-CQSZACIVSA-N 396.874 4.317 0 40 GIAB O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2[C@]1(O)Cc1ccncc1 12377271 SRYWMJDKZRNYCJ-OAQYLSRUSA-N 398.384 4.078 0 40 GIAB O=C1N[C@](c2ccc(F)cc2)(C(F)(F)F)Sc2nc(-c3ccccc3)nn21 12788575 BHJIUZIYXKEKTH-INIZCTEOSA-N 394.353 4.163 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)N1CCc2sccc2C1 12904014 TZCBLUHMKMMOQX-UHFFFAOYSA-N 386.698 4.128 0 40 GIAB Cc1ccc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(F)c1 12915609 VEHMACYNCBYDRG-UHFFFAOYSA-N 384.451 4.246 0 40 GIAB C[C@H](NCC(=O)Nc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)CCCC2 12936076 KQNWKKDTIYYMQY-IBGZPJMESA-N 391.559 4.451 0 40 GIAB CC[C@H](CNC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O)c1ccccc1 12980615 NTDOLKVMJTYVNZ-MRXNPFEDSA-N 395.890 4.118 0 40 GIAB CC(=O)c1cc(Br)ccc1OCC(=O)N1CCC[C@H]2CCCC[C@H]21 14197352 WPEAFROGXXCDEA-RHSMWYFYSA-N 394.309 4.212 0 40 GIAB C[C@@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)NC[C@@H]1CCCO1 14246979 MVHZSXRMKXVASY-PBHICJAKSA-N 382.485 4.026 0 40 GIAB CCc1c(C)sc(NC(=O)CCC(=O)O)c1C(=O)Nc1cccc(Cl)c1 17080735 ABVXQQXXXISIFN-UHFFFAOYSA-N 394.880 4.328 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nc(NC2CC2)c2ccccc2n1)c1ccccc1 17736400 AWBKOOWIFBKZKW-SFHVURJKSA-N 378.501 4.126 0 40 GIAB COc1cccc2cc(C(=O)Nc3nc(-c4ccccn4)cs3)c(C)nc12 19664754 XGIURUZBOVEVFO-UHFFFAOYSA-N 376.441 4.323 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCN(Cc2cccc(Br)c2)CC1 19841702 WLZSCIKJKBMZHJ-UHFFFAOYSA-N 393.712 4.061 0 40 GIAB CCCC(=O)NC(NCc1ccccc1Cl)(C(F)(F)F)C(F)(F)F 19939177 YCSSOYYOQYCFAC-UHFFFAOYSA-N 376.728 4.167 0 40 GIAB CCOc1cc(C(=O)Nc2cccc(C(=O)O)c2C)cc(OCC)c1OCC 20143403 CJCJIFFGVUARKV-UHFFFAOYSA-N 387.432 4.142 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1 20151610 NGSZOYUMAOBAJX-UHFFFAOYSA-N 394.496 4.437 0 40 GIAB Cc1ccc2c(C)nc(Nc3nc(C)c(Cc4ccccc4C)c(=O)[nH]3)nc2c1 20798012 KDEFCGLOCXGHRP-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Oc3ccc(Cl)cc3)o2)cc1 20899646 BJSKWSJGIZGBBF-UHFFFAOYSA-N 376.821 4.096 0 40 GIAB C[C@H](O)CNCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 22075216 YDMKBNRUYYUWDG-KRWDZBQOSA-N 398.934 4.132 0 40 GIAB COc1cc(CNC(=O)c2cccc(C(F)(F)F)c2)ccc1OC(F)F 24076809 GDSOUZOWCSZLJB-UHFFFAOYSA-N 375.293 4.245 0 40 GIAB COc1cccc(Cn2nc(C)c(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C)c1 32609755 PYCKTILSOOOKEW-LEWJYISDSA-N 375.472 4.299 0 40 GIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NC1CCCCC1 33012578 GLJVWNRPSZMGPN-UHFFFAOYSA-N 377.444 4.231 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(OC)c(OC)c2)c1 36359841 FELJMWZXWALKNH-INIZCTEOSA-N 379.416 4.022 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)NCCc2cccc(Cl)c2)o1 40130699 GFWQKCXISORGFR-UHFFFAOYSA-N 385.847 4.493 0 40 GIAB O=C(NCCc1ccc(F)cc1)N(CCc1ccccc1)Cc1cccnc1 40157638 CTUSHLGKRLFYME-UHFFFAOYSA-N 377.463 4.218 0 40 GIAB C[C@H](NC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1)c1ccc(F)c(F)c1 44017457 MQMCQUDBMDLWLK-LBPRGKRZSA-N 375.419 4.376 0 40 GIAB CC(C)Oc1ccc(CNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 44932235 SPZBIAWULBXWSZ-UHFFFAOYSA-N 384.495 4.141 0 40 GIAB CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)Cc1ccccc1 48340663 CAXXTYFJDOVGPL-QHCPKHFHSA-N 376.525 4.354 0 40 GIAB O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1cccc(Nc2ncccn2)c1 48375147 CYEOYIGIIWUPLO-HXUWFJFHSA-N 390.443 4.030 0 40 GIAB O=c1c(Cl)c(Cl)cnn1Cc1cc(Cl)ccc1OCc1cccnc1 52888495 NYAWKERZZGQZJW-UHFFFAOYSA-N 396.661 4.226 0 40 GIAB CCCN(CC(=O)N(C)C)c1ncnc2scc(-c3ccc(Cl)cc3)c12 57994768 INEIZCMZTMSFSV-UHFFFAOYSA-N 388.924 4.316 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)ccn1 71283276 RCNLVTRGSNJZKL-UHFFFAOYSA-N 385.518 4.447 0 40 GIAB CC(C)c1noc(CN2C[C@@H](C)N(Cc3nc(C(C)C)no3)c3ccccc32)n1 72308983 DFQORFAGHGEXDT-OAHLLOKOSA-N 396.495 4.115 0 40 GIAB Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCCn2ccnc2)c1C 72341713 VCHRGGGMAYBGDX-UHFFFAOYSA-N 378.455 4.159 0 40 GIAB CCc1nnc(Nc2cncc([C@@H]3CCCN3CCc3ccccc3)n2)s1 72376243 WPLLUMAMHCHCBU-KRWDZBQOSA-N 380.521 4.014 0 40 GIAB O=C(Nc1cccs1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77191132 OIAIILGCBJYXER-UHFFFAOYSA-N 394.378 4.448 0 40 GIAB Cc1csc(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)n1 77196820 XQHZKKWNDQVCOC-UHFFFAOYSA-N 386.424 4.155 0 40 GIAB CC[C@@H](Cc1ccccc1)N(CC)C(=O)Nc1ccccc1CN1CCOCC1 79105010 WLBVTWQVEXVERL-QFIPXVFZSA-N 395.547 4.394 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@@H](C)[C@@H](O)c3c(F)cccc3Cl)cs2)o1 89656173 JNZJXCBVBSKCGW-MGPLVRAMSA-N 394.855 4.356 0 40 GIAB Cc1cc(N[C@H](Cc2ccccc2)C(F)(F)F)n2nc(C(F)(F)F)nc2n1 95421468 QRQZDRJQNRXMGE-LLVKDONJSA-N 389.303 4.037 0 40 GIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3cc(C(C)C)no3)n2)cc1 95959408 LMLQRDIMLPNYBA-GFCCVEGCSA-N 398.488 4.371 0 40 GIAB Brc1cncc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1 96194007 LNQHQGHRONHSED-UHFFFAOYSA-N 398.245 4.424 0 40 GIAB O=C(OCc1cccc(Cl)c1)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 100391363 VSMFLQLXCXUOQP-OALUTQOASA-N 397.858 4.377 0 40 GIAB CN(C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)c1ccccc1 101354202 AUGDBCLRBAXMHM-UHFFFAOYSA-N 383.451 4.207 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@H]2C1 102070990 ZIZDBJDOPITEJP-VMDGZTHMSA-N 397.858 4.485 0 40 GIAB O=C(NCc1ccc(C(=O)c2ccsc2)s1)c1ccc(Br)o1 211084490 IPZBXGMVIUXKIL-UHFFFAOYSA-N 396.287 4.326 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223340127 KQTAYDFZWDVVRD-RBUKOAKNSA-N 380.517 4.404 0 40 GIAB CCOc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1 223745788 XFAICHBKXANREK-UHFFFAOYSA-N 389.517 4.010 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223814137 LYDFLJNMJWNURW-GOSISDBHSA-N 396.506 4.153 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224095935 PKQJBUPOKATZPY-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)NCc2cccc(CN3CCOCC3)c2)cc1 224706350 AMRZRADAYHDVQF-FMIVXFBMSA-N 392.543 4.146 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(Cl)c2)cc1Cl 224966257 PFQKPKMJVLDBFN-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB CCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2ccccc2c1 225044330 YGNFOUNGYWLUAA-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB CC[C@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(OC)c(C)c1 225400121 DBUKHYVRYTVXTO-FQEVSTJZSA-N 380.488 4.007 0 40 GIAB COc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)c1F 257200829 AFBFVEDSEYBZPP-YFHVCWELSA-N 389.511 4.489 0 40 GIAB Cc1c(NC(=O)Nc2ccccc2N2CCCCC2)nnn1-c1ccc(F)cc1 257250843 JOFUOHXWIXMDJC-UHFFFAOYSA-N 394.454 4.349 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)n(C)n1 257310894 UHBOTPDXHMFLFM-SFHVURJKSA-N 392.503 4.142 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1Cl 408587180 RYUUBXLQRHCKEZ-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB Cc1cc(C)c(NC(=O)C(=O)NCC(c2ccccc2)c2ccccc2)c(C)c1 408708960 NOEAWJVABZADSB-UHFFFAOYSA-N 386.495 4.499 0 40 GIAB CC(C)Sc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408751347 ZEYJLACCZYWDMZ-DPDCMNJDSA-N 388.514 4.258 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1NC(c2ccccc2)=CS1 408909246 GTDPAVQZHWGPMD-ZMZPIMSZSA-N 395.311 4.496 0 40 GIAB Cc1cc(Cl)c2ccccc2c1NC(=O)N1CCN(C)[C@@H](c2nccn2C)C1 548015279 LHAFYPBNGBCOHA-GOSISDBHSA-N 397.910 4.056 0 40 GIAB Cc1nc(-c2ccc(CN3C(=O)[C@@H](c4ccccc4)N(C)C3=O)s2)cs1 572461151 JTDVWMVQZJHWSC-QGZVFWFLSA-N 383.498 4.315 0 40 GIAB CO[C@H](C(=O)N[C@@H](c1ccccc1)c1cc(Cl)ccc1Cl)[C@H]1CCOC1 585107740 DGSRGSOTLMEXTH-JVPBZIDWSA-N 394.298 4.251 0 40 GIAB FC(F)(F)c1cccc(C2(c3noc([C@H]4CCCc5nn[nH]c54)n3)CCC2)c1 663162641 XVGZLZCAWRZROX-ZDUSSCGKSA-N 389.381 4.145 0 40 GIAB CN(C)c1cccc(CN2CCOc3cc(NC(=O)OC(C)(C)C)ccc3C2)c1 1655419450 VJAJEQPKQJKJOV-UHFFFAOYSA-N 397.519 4.494 0 40 GIAB Cc1noc(C)c1CN1CCC(COc2cc(-c3ccccc3)ncn2)CC1 1775971103 WBXVHBXHCFLDFG-UHFFFAOYSA-N 378.476 4.039 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCc2ccccc21 675713 DJKYPVJRDDEMNQ-NSHDSACASA-N 395.311 4.225 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C)cc3)n2C)cc1 898475 ZDOCUQGLFOVTRQ-HNNXBMFYSA-N 394.500 4.112 0 40 GIAB COc1ccc2oc(=O)c(C(=O)Nc3nc(-c4ccccc4)cs3)cc2c1 1064579 ITHUGIBATRJKEJ-UHFFFAOYSA-N 378.409 4.177 0 40 GIAB Cc1cccc(-n2ncc3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc32)c1 2377933 CRZLCFGQTWRNOG-UHFFFAOYSA-N 398.514 4.067 0 40 GIAB Cc1ccc(-c2c(C)sc3ncn(CC(=O)N4CCCCC4)c(=O)c23)cc1C 2549557 ZSFSJMRUUBGZNQ-UHFFFAOYSA-N 395.528 4.063 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCc2nc3ccccc3s2)cc1 2625378 KZEQHYGPQODMMC-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB CC(C)CN(CC(C)C)Cn1nc([C@H]2COc3ccccc3O2)oc1=S 3230937 KRRQOSDOCZPPHA-QGZVFWFLSA-N 377.510 4.290 0 40 GIAB C[C@]1(c2ccccc2Br)NC(=O)N(Cc2ccc(Cl)cc2)C1=O 3463694 LPGWSUYAJYDOIK-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(C)=O 3657402 MXFBTMQVVPPOSZ-YBEGLDIGSA-N 385.803 4.009 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 4120392 WPEKLMNEILOTFD-UHFFFAOYSA-N 393.531 4.295 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccc(C)c(C)c4)n3n2)c1 4374659 UYTLKTSKAGFPAB-UHFFFAOYSA-N 390.512 4.356 0 40 GIAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 4585915 KWCIBCRJTDYBMZ-UHFFFAOYSA-N 394.905 4.304 0 40 GIAB Cc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1 4853055 VGDHRJRDCKYPFG-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1cccc(Br)c1 5121352 LOYLVBMTWDXHPA-UHFFFAOYSA-N 391.084 4.012 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)cc1 5234095 UNFUOQGLCYCXOQ-UHFFFAOYSA-N 381.409 4.312 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1ccco1 5346103 ZHAGDUPCUZNYCR-FQEVSTJZSA-N 396.406 4.300 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccc(C(F)(F)F)c1 6247864 XRBMMPVUJLRTLU-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB COc1ccc(CC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 6381666 CZFBVFPFYSDAIN-JOCHJYFZSA-N 385.467 4.214 0 40 GIAB C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(-n2cncn2)cc1 6540960 XDBIQMWEBYOOHR-INIZCTEOSA-N 396.450 4.382 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)N[C@@H](C)CCc1ccccc1 6561060 FGLOGGBWPVCYHL-KRWDZBQOSA-N 384.545 4.054 0 40 GIAB Cc1ccn2c(NS(=O)(=O)c3cccs3)c(-c3cccs3)nc2c1 6971225 IEWSAIBTLYQZGB-UHFFFAOYSA-N 375.500 4.234 0 40 GIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(C2CC2)nc2ccccc12 7491499 OZTDGOTYWJGMNU-UHFFFAOYSA-N 385.467 4.169 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)c1C 7736566 KVXCYMTVERHAHI-UHFFFAOYSA-N 387.819 4.259 0 40 GIAB O=S(=O)(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc2ccccc2c1 7759130 LKAMCKIYAGLQAF-UHFFFAOYSA-N 399.859 4.022 0 40 GIAB COC(=O)c1c(NC(=O)CSc2ccc(OC)cc2)sc2c1CCCC2 7790114 KJXQJNGZQURKQR-UHFFFAOYSA-N 391.514 4.153 0 40 GIAB CC(=O)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 7929490 HYIRHUIZBDBJCE-LBPRGKRZSA-N 392.238 4.155 0 40 GIAB COc1cccc(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c1 8050406 RQCOVTMCANQXJM-UHFFFAOYSA-N 397.482 4.027 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 8201835 IUEPNGPZEBICDA-UHFFFAOYSA-N 397.519 4.273 0 40 GIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CC[C@H]2CCCC[C@H]2C1 8368682 UAEFGKSFRWURAX-CABCVRRESA-N 378.501 4.406 0 40 GIAB O=C(Cc1ccc2c(c1)CCC2)N(Cc1cccnc1)c1ccc2c(c1)OCO2 8395586 TZANZTKDHITJPH-UHFFFAOYSA-N 386.451 4.075 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(I)cc2)cc1C 8497670 AICCOFHHLTYMEZ-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1cc(OC)c(Cl)cc1OC 8499367 YFUZGXUKKWWGKG-AWEZNQCLSA-N 379.840 4.162 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)CSc2nnc(C(F)(F)F)n2C)CC1 8505717 VUKAFEBESCIHAD-UHFFFAOYSA-N 392.491 4.037 0 40 GIAB CCCSc1ncc(Br)c(C(=O)Nc2ccccc2OC)n1 11916161 CHCQAXHGVABZRX-UHFFFAOYSA-N 382.283 4.002 0 40 GIAB Cc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2noc(-c3cccnc3)n2)CC1 12187007 MUAQCJRSCAHXEW-UHFFFAOYSA-N 394.475 4.350 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CN3CCCc4cc(C)ccc43)s2)cc1 12734293 NYGDFWYTNGRXJX-UHFFFAOYSA-N 392.528 4.038 0 40 GIAB Cc1cc(NC(=O)CN[C@H](c2ccc(F)cc2)C(C)C)n(-c2ccc(F)cc2)n1 12774943 IVFAMUXOLTYUCZ-QFIPXVFZSA-N 398.457 4.384 0 40 GIAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N[C@H]1CCCC[C@@H]1C(F)(F)F 12775871 IPLBPPXGIYGMNF-DCBYGEANSA-N 380.410 4.064 0 40 GIAB COc1ccc(C2=NN(C(=O)C(C)C)[C@@H](c3cc(OC)ccc3OC)C2)cc1 12779295 MZTHTAVDAALIHD-HXUWFJFHSA-N 382.460 4.046 0 40 GIAB CCCCCOc1ccc(N2C(=O)C[C@H](Nc3ccc4cc[nH]c4c3)C2=O)cc1 13577223 CNVDCDBPIHXTIE-NRFANRHFSA-N 391.471 4.481 0 40 GIAB Cc1cc(C)n2c(n1)nc(=S)n2CN(C)Cc1cccc(Cl)c1Cl 14184710 HCYFRTNHMKCGDE-UHFFFAOYSA-N 382.320 4.273 0 40 GIAB CCc1c(C)nn(-c2nc(C)cc(C)n2)c1OC(=O)[C@H](CC)c1ccccc1 14608434 INEYYEVANWIFHV-LJQANCHMSA-N 378.476 4.249 0 40 GIAB CCOP(=O)(OCC)/C(=C\n1c(=S)[nH]c2cc(C)ccc21)C(=O)OC 17222332 OGHXQXOXSWUVDD-UVTDQMKNSA-N 384.394 4.245 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)CC3CCCC3)C1)N2 19127645 BWOKLFCSQIRTQF-IXDOHACOSA-N 380.483 4.001 0 40 GIAB Cc1cc(C)c(-n2cccn2)c(CN(Cc2ccccn2)C[C@@H]2CCCO2)c1 19566886 CQHBKYYXNGZONZ-QFIPXVFZSA-N 376.504 4.065 0 40 GIAB CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)c(F)c2)n2c1nc1ccccc12 19819432 HHHIPXPUIVJRNP-SFHVURJKSA-N 398.413 4.031 0 40 GIAB CC[C@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc(OC)cc1 20049072 UUCFZTDNQVXURV-KRWDZBQOSA-N 398.322 4.028 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1 20141749 IUUGMCJYNHBDLD-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 20218830 PXRQAJQMGGXGBO-SFHVURJKSA-N 384.829 4.214 0 40 GIAB COc1ccc(-n2nc(Nc3ccccc3OC)c3c2C[C@@H](C)CC3=O)cc1 20796902 GOPDMXMLKJVFPT-CQSZACIVSA-N 377.444 4.398 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCC(=O)c3cccs3)n2)C1 22293674 VERNBCIOSGSZAA-KBPBESRZSA-N 391.562 4.284 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC2=CCCCC2)c1 22651299 QZQNFNYVLALHQX-UHFFFAOYSA-N 398.528 4.132 0 40 GIAB C[C@@H](O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 22862853 HLFMMWPCGGOWJR-OAHLLOKOSA-N 376.953 4.292 0 40 GIAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)Nc1cccc2ccccc12 22893200 SRXLKKUPOXHKDH-UHFFFAOYSA-N 385.349 4.223 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccc(-n2cnnn2)cc1)c1ccc(C(C)(C)C)cc1 23191292 OGDCBHTVXLRPNY-QFIPXVFZSA-N 391.519 4.016 0 40 GIAB O=c1[nH]c(CN2CCC(c3nc4ccccc4o3)CC2)nc2ccc(Cl)cc12 24839978 FENUUFUKLGMBLI-UHFFFAOYSA-N 394.862 4.097 0 40 GIAB CN(C)[C@H](CNC(=O)/C=C/c1cc(Br)ccc1F)c1ccsc1 25811499 OBRALUZRTRPOHV-WUTVXBCWSA-N 397.313 4.082 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nccn1-c1ccccc1 25966545 PKZKLVWVLFWEOW-UHFFFAOYSA-N 389.883 4.416 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N(C)C)cc1 28289741 QRPLYYLUPULQKH-SFHVURJKSA-N 398.890 4.096 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccc(OC)c(OC)c2)cc1 28327451 NJNYUNBXCFWEPC-IBGZPJMESA-N 397.471 4.039 0 40 GIAB COc1ccc(C(=O)N(C)[C@@H]2CCc3ccccc32)cc1OCc1ccncc1 31912990 OMINRLVVRWDCNZ-OAQYLSRUSA-N 388.467 4.429 0 40 GIAB CCOc1ccc2oc(C(=O)N(C)C[C@H]3COc4ccccc4O3)c(C)c2c1 32966838 JCPPZYNHNIHURW-INIZCTEOSA-N 381.428 4.052 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)c1cccc(C(F)(F)F)c1 36729416 XIQVVRLLLRBIRD-ZFWWWQNUSA-N 394.393 4.028 0 40 GIAB O=C(CSc1ccccc1Br)NCCSc1ccccc1 40009987 VUBKUMHJQNYTRK-UHFFFAOYSA-N 382.348 4.450 0 40 GIAB CC(=O)c1cc(CCC(=O)NCc2ccccc2CN2CCC[C@@H](C)C2)oc1C 40107108 QDWBITYHQPRDML-QGZVFWFLSA-N 396.531 4.272 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875316 BHHUBZUSXOZWFD-QFIPXVFZSA-N 384.495 4.285 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)C1 45887498 QSLKMNRWGIISGD-ZDUSSCGKSA-N 398.846 4.373 0 40 GIAB COc1cc(Br)c2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 45920246 LBXLRZFXCOGSJF-UHFFFAOYSA-N 394.221 4.292 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)c1nc(N2CCCC2)ncc1Cl 48236878 BSWZOGVNSIAUOG-MRXNPFEDSA-N 390.940 4.453 0 40 GIAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(c2ccccc2F)CC1 58161353 UFQPDKQUPRAQLY-KRWDZBQOSA-N 377.463 4.128 0 40 GIAB Cc1nc(Cl)cc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 58414497 PNLWXTDSNJVYSD-UHFFFAOYSA-N 393.196 4.186 0 40 GIAB O[C@H](COc1ccc(F)cc1)CN(Cc1ccccc1C(F)(F)F)C1CC1 59387298 KYHFRBXYYCJPJM-KRWDZBQOSA-N 383.385 4.249 0 40 GIAB COCCCNC(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1 65620627 NHVYEMYXEJMXPG-UHFFFAOYSA-N 382.229 4.147 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@@H](C)CCc3ccccc3)o2)cc1 69148574 XKUDVIXEMSIIOK-KRWDZBQOSA-N 378.472 4.420 0 40 GIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1 69656705 HCUWKKQWGVIRSB-QVKFZJNVSA-N 394.858 4.497 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3nccs3)n2CC(C)C)c1 72191938 TXWVVHDVIVSCGO-UHFFFAOYSA-N 387.534 4.097 0 40 GIAB CCn1cc(CN2CCC[C@H](c3ccc(Nc4cccc(C)n4)cn3)C2)c(C)n1 72353358 PWTSGNCPPWRWIJ-IBGZPJMESA-N 390.535 4.433 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 72377038 BFWKNWOWBBKAKJ-HXUWFJFHSA-N 390.462 4.161 0 40 GIAB O=C([C@@H]1CC(c2ccc(Cl)cc2Cl)=NO1)N(Cc1ccccn1)C1CC1 84609971 KJOCKWLRIGPVMB-SFHVURJKSA-N 390.270 4.073 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)CCSc3ccc(C)cc3)n2)c1 95482228 ZFMHASRVWQQXBI-UHFFFAOYSA-N 397.500 4.194 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482379 FCNCTFBJWUMALE-QGZVFWFLSA-N 385.851 4.206 0 40 GIAB O=S(=O)(CCOc1ccccc1F)Nc1cc(C(F)(F)F)ccc1Cl 96191819 JHUGURZKNMVEHL-UHFFFAOYSA-N 397.777 4.319 0 40 GIAB CCc1nc2ccccc2n1Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 97164485 QCPHYMMDLVJKPO-UHFFFAOYSA-N 378.501 4.214 0 40 GIAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)cs1 100155990 CQFREJHZZXUYBS-GASCZTMLSA-N 396.516 4.459 0 40 GIAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 100252202 XYAWKAXZXMZRJW-BFUOFWGJSA-N 388.924 4.431 0 40 GIAB COc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccc(F)cc2)c1 100424825 CPEPFIYWOHLCLN-NHCUHLMSSA-N 382.479 4.150 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)[C@@H]1CCCN(C(=O)Nc3ccccc3)C1)C2 100779894 NDNPYIIRHUSFRV-WKUQZLKGSA-N 383.536 4.262 0 40 GIAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2ON1c1ccccc1 101127554 QOYHOFGUUCNIKW-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB Cc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)nn1Cc1c(Cl)cccc1Cl 101593407 SEPTUXSDJNCMIN-BETUJISGSA-N 392.286 4.226 0 40 GIAB CC[C@@H](OC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C(=O)c1ccccc1 106371222 GCJMATVTKLAZOI-QGZVFWFLSA-N 389.835 4.125 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cc1 170564433 YWXSOSXKUADTJK-UHFFFAOYSA-N 390.443 4.266 0 40 GIAB O=C(c1cncc(Br)c1)N1CCS[C@@H](c2ccccc2F)CC1 219081718 BFUWHCDWNYMFLI-MRXNPFEDSA-N 395.297 4.304 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 222986302 JOJGSWGRVNAXDK-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223090250 LYLHRKRIQGSNNG-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223367857 FAIWMYANMGKLOD-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB CC(C)c1ccc(CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 223725032 YAISLOMOHJZYNW-UHFFFAOYSA-N 382.323 4.393 0 40 GIAB CCC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 224063828 TVNWGESCEURVCK-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 224774201 ZEERNSGGYWLCAH-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)c(OC)c1 224794366 AGQXHOYTMRJDOV-RBUKOAKNSA-N 397.525 4.337 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225010866 LSTHHPFYHDGHRC-IRXDYDNUSA-N 386.923 4.215 0 40 GIAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(OC)c2ncccc12 225585286 OMONVWKBQIEJKX-MRXNPFEDSA-N 386.565 4.184 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=S)Nc1ccc3c(c1)OCCO3)CC(C)(C)O2 225674290 LKHNFZBFNLFQQX-MRXNPFEDSA-N 384.501 4.355 0 40 GIAB Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)cc2ccccc21 257198543 BZWKNVPOTFOSOP-MNHFLQJXSA-N 389.543 4.214 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cccnc2)o1 257206833 BFBSJWRNOSMFNO-IBGZPJMESA-N 377.444 4.036 0 40 GIAB Cc1c[nH]c(-c2cc([C@H]3CCCN(Cc4cc(F)cc(F)c4)C3)nc(C)n2)n1 257244366 IKZLYSOIJWVTHY-INIZCTEOSA-N 383.446 4.141 0 40 GIAB COc1cccc(C(=O)N2CCC(c3ccnc(-c4c(C)noc4C)c3)CC2)c1 257267220 MGLBFWOAQWTFDV-UHFFFAOYSA-N 391.471 4.382 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(O)cc1OC21CCN(C(=O)OC(C)(C)C)CC1 257318835 VPOXCIBUYTVPBQ-BJZITVGISA-N 389.492 4.411 0 40 GIAB Cc1ccc(-n2cccc2/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1C 409391185 HWEAXMJTIICXBQ-XKZIYDEJSA-N 399.519 4.481 0 40 GIAB Cc1nnc(CNc2cc(C)c(F)cc2C(=O)N[C@@H](C)c2ccccc2)s1 515931531 JHKVYNXZWMRVHS-ZDUSSCGKSA-N 384.480 4.397 0 40 GIAB O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc2c(c1)OCC(=O)N2 524735169 BPBOVDZWCCQJIF-SFHVURJKSA-N 395.846 4.091 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2cccc(-c3ncco3)c2C)C2CC2)cn1 529109084 XTTPZPGJYDVQFB-LJQANCHMSA-N 378.432 4.326 0 40 GIAB Cc1ccc(C)c(CN2CCOC[C@]3(CC(=O)N([C@H](C)c4ccccc4)C3)C2)c1 585104797 UCTLJIUXJAMCEK-PXDATVDWSA-N 392.543 4.116 0 40 GIAB O=C(CSCc1cscn1)Nc1c(-c2ccccc2)nc2n1CCCC2 600280606 VJDKOGXDMQCRSX-UHFFFAOYSA-N 384.530 4.215 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)c2cccnc2)Cc2ccccc21 643569897 UXZUDDJLBYEMDS-UHFFFAOYSA-N 379.504 4.431 0 40 GIAB COc1ccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2oc(C)cc(=O)c2O)cc1 1547138870 VPRRYVKTFBTLFY-UHFFFAOYSA-N 390.395 4.092 0 40 GIAB biogenic CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@@H](c3ccc(O)c(Cl)c3)C2=C1O 1547206029 IQKMGENJKSKUDR-GOSISDBHSA-N 393.830 4.377 0 40 GIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCc1cccc(F)c1 1548348040 FBESPJMVMIQLHC-UHFFFAOYSA-N 380.463 4.191 0 40 GIAB CC(C)c1nccn1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615155392 HOWZEWGAMQSCET-XLIONFOSSA-N 398.526 4.052 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2cccs2)cc1)c1ccc(Cl)s1 1775979169 ZUBXIMWAYYDHRP-CYBMUJFWSA-N 399.946 4.142 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)OC3CCCC3)CC2)o1 2056225899 FDJTYYNODAFVLH-LJQANCHMSA-N 388.508 4.374 0 40 GIAB CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1 1085169 VGNAYAJWCDCBSH-RCBQFDQVSA-N 380.282 4.312 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)NC1CCCC1 1342592 UMROEFOQXBKQNR-UHFFFAOYSA-N 377.513 4.372 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccn1 1362620 AYMKQJSZFZQKPV-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB COc1ccc(NC(=O)c2ccccc2Sc2ccc(NC(C)=O)nc2)cc1 1405781 JKINMFTZKPYPNE-UHFFFAOYSA-N 393.468 4.452 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(C)=O)nn21 2416140 CFFGGGXDFXBYLT-IAGOWNOFSA-N 397.866 4.045 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cc(-c2ccc(Br)cc2)on1 2465526 YKACRKDHUGJLJO-UHFFFAOYSA-N 375.197 4.173 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(C)c1 2624722 GIONPYBCAKVAGO-HNNXBMFYSA-N 381.505 4.215 0 40 GIAB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)NC3CCCC3)s2)cc1C 2640813 CMZIUUXJPBQHPL-ZDUSSCGKSA-N 376.551 4.438 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc(C(C)=O)cc3)n2)cc1OC 3193510 YTMAJTGNTLWAPQ-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 3305012 LZGGMKUZTBKRQS-CQSZACIVSA-N 392.550 4.174 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 3305072 XAYVQLJYRJAIPH-UHFFFAOYSA-N 396.516 4.089 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccc(OC)cc3)n2C(C)C)o1 3481731 RJEVJSXHSJAFSJ-UHFFFAOYSA-N 387.461 4.207 0 40 GIAB O=C(Nc1ccccc1F)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 3661504 NPFCLWNROKUZGW-OAHLLOKOSA-N 376.693 4.288 0 40 GIAB O=c1ccc(-c2cccnc2)c2n1C[C@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1 3841908 LLMVFXHUTKEGJW-FXAWDEMLSA-N 397.478 4.276 0 40 GIAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12 4138546 BYBXHSADXIVSCO-UHFFFAOYSA-N 395.463 4.316 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccnc1Cl 4846841 OIQWPOILCNVZIS-UHFFFAOYSA-N 380.831 4.121 0 40 GIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)O1 4946287 WNFQIRIRYYIJSG-LAEBUNBRSA-N 378.509 4.229 0 40 GIAB O=C(CCc1ccccc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 5181956 LCUOTEVHKNAUKT-UHFFFAOYSA-N 385.920 4.231 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2c(C)c(O)ccc12 5619207 JTZSEZOWGRLMTP-UHFFFAOYSA-N 393.468 4.297 0 40 GIAB C[C@]12C(=O)N(c3ccccc3O)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 5673901 XTKSKFBQGXFLTL-FEIQLAPHSA-N 381.431 4.179 0 40 GIAB CCOC(=O)c1c(NC#N)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1 5791002 BDZIGYPHHPHPGC-UHFFFAOYSA-N 397.438 4.466 0 40 GIAB CCOC(=O)c1ccc(Cn2cc(C=O)c3cc(Br)ccc32)cc1 5948094 VEIRZWJULOAPAB-UHFFFAOYSA-N 386.245 4.441 0 40 GIAB COc1cc(OC)c(N[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1Cl 5960002 WHVXEHIHJCZNEZ-GUYCJALGSA-N 388.895 4.351 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1)Nc1ccccc1C(=O)c1ccccc1 6052733 ZMGSGAKOHGERGF-UHFFFAOYSA-N 393.826 4.367 0 40 GIAB CN(C(=O)c1ccccc1C(=O)OCCOc1ccccc1F)C1CCCCC1 6084286 KXUHGXKBAUXUSJ-UHFFFAOYSA-N 399.462 4.466 0 40 GIAB CCc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1 6356199 USLAVOLMHDZCOI-UHFFFAOYSA-N 377.473 4.284 0 40 GIAB C[C@]1(c2ccccc2Br)NC(=O)N(Cc2cccc(Cl)c2)C1=O 6590370 YLIHWXWFAQWQEO-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 6709367 QVELPDPRMYTTGC-UHFFFAOYSA-N 377.469 4.315 0 40 GIAB COc1cc(NC(=O)CSC2=NC(C)(C)N=C2c2ccccc2)cc(OC)c1 6818759 DINQNWBCMACJKJ-UHFFFAOYSA-N 397.500 4.013 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2c(C)nn(C)c2C)cc1 6968786 JBPIZHQDXOGTAK-UHFFFAOYSA-N 392.528 4.063 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCNC1=O 7259609 UKMVTZRPKLZTGX-AWEZNQCLSA-N 393.468 4.041 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-n2c(C)ccc2C)cc1 7273827 GCRSODGUCFWXET-UHFFFAOYSA-N 382.485 4.058 0 40 GIAB CCCCc1ccc(NC(=O)c2nn(-c3ccccc3C)c(=O)cc2OC)cc1 7457136 ADPKASBZXGVUGR-UHFFFAOYSA-N 391.471 4.144 0 40 GIAB C[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N1CCCCCC1 7632256 CMGFMLNJZVBTPO-INIZCTEOSA-N 379.456 4.463 0 40 GIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1 7674195 GPDFXYPDCCWPMJ-NSHDSACASA-N 395.513 4.431 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)CCSCc3ccccc3)n2)cc1 7686052 HSOPFXRUGUERGH-UHFFFAOYSA-N 381.501 4.327 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)COc3ccc(C(C)(C)C)cc3)n2)c1 7759421 VXEJIBWOPTUYRP-UHFFFAOYSA-N 379.460 4.038 0 40 GIAB O=C(CSc1ccccc1C(=O)NC1CCCCCC1)NCc1ccco1 8085437 PQAOVQHYKLOBRU-UHFFFAOYSA-N 386.517 4.141 0 40 GIAB C[C@@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(-n2ccnc2)cc1 8165280 KTZWAFSBARKGKD-CQSZACIVSA-N 394.525 4.477 0 40 GIAB O=C(COc1ccccc1Cl)Nc1nonc1-c1ccc2c(c1)CCCC2 9419499 APIOBMLGKWDFCL-UHFFFAOYSA-N 383.835 4.286 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)c1 10361824 HKZZKBGPWSNDDD-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 10967870 APZQYZSOHXTYRK-MRXNPFEDSA-N 379.481 4.248 0 40 GIAB O=C(CCc1nc(-c2ccncc2)no1)Nc1ccc(Oc2ccccc2)cc1 11258165 IMDJHHHHLYSQEV-UHFFFAOYSA-N 386.411 4.495 0 40 GIAB O=C1c2ccccc2N[C@H](c2cccc(Br)c2)N1C[C@H]1CCCO1 12595762 RYYNLSFIGLNLHH-QAPCUYQASA-N 387.277 4.195 0 40 GIAB COc1ccc(OC)c2c1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C[C@H]2O 12765316 MJOXBWRRDAICLI-CQSZACIVSA-N 397.258 4.092 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cccc(C(C)=O)c2)cc1 12990040 MCUZWQOWASXQEC-QFIPXVFZSA-N 380.488 4.454 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C)c1C 13013183 BLXZOLRITLQKRO-UHFFFAOYSA-N 380.423 4.229 0 40 GIAB Cc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nn2)cc1 13657364 VBFQLOULGPGRJF-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB COc1ccc(OCCCC(=O)NCCSc2ccc(Cl)cc2)cc1 14398395 PQWXYULPZAWVRI-UHFFFAOYSA-N 379.909 4.416 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2nc1N1CCCC1 14728783 KQPMHXKCGLLRIU-UHFFFAOYSA-N 382.851 4.144 0 40 GIAB Cc1ccc(Cc2c(C)nc3nc(SCc4ccccc4)nn3c2O)cc1 18029775 BDMRZCWUBLCBLJ-UHFFFAOYSA-N 376.485 4.330 0 40 GIAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)C1CCC1 19400539 HKHIBFGKJVGZOA-XMSQKQJNSA-N 399.485 4.229 0 40 GIAB CCOCc1cc(CN2CCC[C@H](c3cc4cccnc4[nH]3)C2)ccc1OC 19531146 BARGWAOPVOYORK-IBGZPJMESA-N 379.504 4.488 0 40 GIAB COc1cccc([C@@H]2N[C@H](c3ccccn3)Cc3cc(OC)c(OC)cc32)c1 19566494 IBJDGIILSBFMJW-REWPJTCUSA-N 376.456 4.084 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1 19717867 MYBFSIAEFFADCG-OAQYLSRUSA-N 390.487 4.139 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccncc2)N2CCOCC2)c1C 19879516 YAOMJGCWLVWMNH-IBGZPJMESA-N 397.500 4.027 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(C)C)cc2Cl)cc1 20106736 SSMMOUSUHXCKGP-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 20452240 AIQQEKKEJKLENT-QGZVFWFLSA-N 380.488 4.348 0 40 GIAB COc1cc(N[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc(OC)c1OC 21819127 JRABHHDDNPSAOE-SNVBAGLBSA-N 399.274 4.458 0 40 GIAB O=C(NC[C@H](c1ccsc1)N1CCOCC1)c1ccc(-c2ccccc2)cc1 22765913 RFGDGVIEQPLGFP-JOCHJYFZSA-N 392.524 4.218 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1nc(-c2ccccc2)cs1 23680362 MFAZTGWCLBSIOB-UHFFFAOYSA-N 384.482 4.312 0 40 GIAB CCc1c(C(=O)Nc2ccc(OC)c(OC)c2)cnn1-c1cccc(Cl)c1 24564883 SCWUPYIOABCGPK-UHFFFAOYSA-N 385.851 4.358 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccc(F)cc2)C(C)C)cc1 24830452 UIDSPRNSKWYMBQ-FQEVSTJZSA-N 398.507 4.320 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2nc(C3CC3)cs2)cc1OC 25558518 DHITYJAKHMKOEH-UHFFFAOYSA-N 397.294 4.443 0 40 GIAB O=C(Cc1cccs1)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F 27724941 VQEZTLOZFNSVMX-UHFFFAOYSA-N 398.415 4.049 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccsc2c1=O 27818373 DUFSAGPVNSTBHX-UHFFFAOYSA-N 393.921 4.171 0 40 GIAB O=C(NCCSCc1ccccc1)C1(c2ccc3c(c2)OCCO3)CCCC1 32411381 QWHVYOVTODKPLR-UHFFFAOYSA-N 397.540 4.319 0 40 GIAB Cc1cc2nnc(SCCC(=O)N3CCc4ccccc43)n2c2ccccc12 32871033 JJLIQARSOFUZKV-UHFFFAOYSA-N 388.496 4.262 0 40 GIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(c1ccccc1)c1ccccc1 33373297 XMBIQPOVGYNNRR-JOCHJYFZSA-N 398.462 4.112 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nnc2n1CCCCC2 36397869 BRQACXZNMYOKNN-MRXNPFEDSA-N 393.318 4.218 0 40 GIAB CC[C@H](NC(=O)c1cc(-c2cnn(C)c2)nc2onc(C)c12)c1ccc(C)cc1 36619034 DYHHPPXFTFEZLF-SFHVURJKSA-N 389.459 4.121 0 40 GIAB COc1ccc(C2(CNC(=O)Nc3ccc(OC)c(OC)c3)CCCC2)cc1 38489715 IHQZVBLDJAZMSE-UHFFFAOYSA-N 384.476 4.346 0 40 GIAB Fc1ccc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1 39974787 SJOCNSWFCBOTTO-UHFFFAOYSA-N 382.508 4.354 0 40 GIAB COc1ccc(NCC(=O)N2CCC[C@@H]2c2cccs2)cc1OC(F)F 40061292 FSPZBXNCDFVFNC-CYBMUJFWSA-N 382.432 4.134 0 40 GIAB CSc1ccc(CN(C)C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 40104587 VSFFJULIFQJNQN-UHFFFAOYSA-N 383.517 4.308 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CCS(=O)(=O)CC(C)C)n2)cc1C 40117646 JJSKVZTUQOTCKE-UHFFFAOYSA-N 394.562 4.135 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-n2ccnc2)c(F)c1 40155025 MZXRTNHKKXNZFW-UHFFFAOYSA-N 380.206 4.336 0 40 GIAB COc1ccc(Nc2c(C(=O)OC(C)C)cnc3nc(C)ccc23)cc1OC 49004494 JONXLOLUUFWUFB-UHFFFAOYSA-N 381.432 4.264 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NC1CCCCC1 57487304 FTNAPIRBQYVMDC-UHFFFAOYSA-N 384.867 4.307 0 40 GIAB COc1cc(-c2nnc(-c3ccc(Br)cc3)o2)cc(OC)c1OC 66087583 KLJXMWSSPMWYAR-UHFFFAOYSA-N 391.221 4.192 0 40 GIAB COc1cc2c(cc1OC)[C@H](CCc1c(C)noc1C)N(C(=O)C1CCC1)CC2 72342694 MQUCVIJYIMJWIL-FQEVSTJZSA-N 398.503 4.167 0 40 GIAB C[C@@H](NC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2)c1nnc2n1CCCC2 95423998 BEJWICAKQSCTPF-HIFRSBDPSA-N 386.565 4.318 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c(OC)c1 95475472 ANPBVBCGTGFLSE-IBGZPJMESA-N 396.472 4.017 0 40 GIAB CC1CCN(c2ccc3ccc(C(=O)NCCc4cccc(F)c4)cn23)CC1 96146137 YSOXZQDRDWWSDW-UHFFFAOYSA-N 379.479 4.287 0 40 GIAB COc1ccc(NC(=O)NCc2cccc(Oc3ccccn3)c2)c(OC)c1 96382726 AAQWECHAUNCROD-UHFFFAOYSA-N 379.416 4.213 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)N1CCCc2ccccc21 98211300 QAGVDTFRSRLYGB-UHFFFAOYSA-N 384.439 4.185 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 222803507 PYSGYAHPAMCWGX-RTBURBONSA-N 393.468 4.032 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223134218 CXTLTIPNNXIDSM-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223587479 YJEIHBIITDVZNF-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2)cc1 225022918 KTINNCBUJHULNV-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225131128 OCRBZSUMWUBROU-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225230419 KVABHFWXPMYNII-MOPGFXCFSA-N 398.522 4.399 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OCCC)CCCC2)cc1C(=O)OC 225849615 PQMWIWXSBOAQEB-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O)O2 247999543 CUIYYSCXUREZKH-GFRNBQLOSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro CCCc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)n(C)n1 257208167 BLAHEASFZBXCKU-FQEVSTJZSA-N 392.503 4.319 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)n1 257253881 KAQRXRCZBVLNHY-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB COc1ccccc1COc1cccc(NC(=O)N2C[C@H](C)[C@@](C)(CO)C2)c1C 666456280 FLQMVUKPRVNMST-QMHKHESXSA-N 398.503 4.065 0 40 GIAB CCOC(=O)c1c(NC(=O)OC(C)(C)C)oc2cc(Br)cnc12 953019453 BYSUCYKBPDXTGP-UHFFFAOYSA-N 385.214 4.114 0 40 GIAB CCCCN(C)C[C@@H]1[C@H](CC)CN(C(=O)Nc2ccc(C(C)C)cc2)[C@@H]1CO 1772594638 ASGOYCTXVHMFEZ-STZQEDGTSA-N 389.584 4.393 0 40 GIAB COc1ccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4cccs4)cc3)[nH]c2c1 1775978369 QWGNEOCVNCPMBQ-HXUWFJFHSA-N 392.480 4.368 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1CC 886707 KZXASGQGWQJBJJ-UHFFFAOYSA-N 396.516 4.272 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 942043 LKMHEDLUAOPJGM-FQEVSTJZSA-N 378.472 4.378 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1 1008636 XUZBHFHMJYVJKG-MDWZMJQESA-N 378.862 4.077 0 40 GIAB COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC 1505628 JAQBWXRSKSVJFG-UHFFFAOYSA-N 376.459 4.150 0 40 GIAB CCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1 2024204 WZMHSGWVWPKHQM-UHFFFAOYSA-N 378.222 4.020 0 40 GIAB CCCOc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1 2181800 QKIRLXSEKZJQOD-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB COc1ccc(-n2ncc3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 2373348 KJXLMXNLMBKWFS-UHFFFAOYSA-N 399.498 4.283 0 40 GIAB CCOC(=O)c1c(N[C@H]2SC(=O)N(c3ccccc3)C2=O)sc(C)c1C 2424293 LWYWZWMNKFSDGJ-HNNXBMFYSA-N 390.486 4.180 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)c1 3228180 QOKQIRQNNRMVMC-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB Cc1cccc(N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)c1C 3266582 NGHVLYBTYYIMEW-MDZDMXLPSA-N 399.332 4.428 0 40 GIAB O=C(COC(=O)CCSc1ccccc1)Nc1cccc(C(F)(F)F)c1 3379213 YVKFFFRAHXXMGC-UHFFFAOYSA-N 383.391 4.370 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N(C)c1ccccc1 3385228 CHHONJSGXMXZTL-HNNXBMFYSA-N 378.501 4.288 0 40 GIAB CCCCOc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 4032965 AKIUYMRRKQLYRB-UHFFFAOYSA-N 392.499 4.296 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1OC(F)F 4123114 IUHKIKNNVSFGGE-UHFFFAOYSA-N 386.807 4.077 0 40 GIAB COc1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1OC 4223345 LBQOZWONLRAFRI-UHFFFAOYSA-N 399.516 4.275 0 40 GIAB C[C@@H]1Cc2nc(SCC(=O)c3ccccc3)n(-c3ccccc3)c(=O)c2S1 4265348 XEQDDPMCFBXIKF-CQSZACIVSA-N 394.521 4.244 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c(C)c2c1 4524709 SVCGNVYVJNWYHP-LJQANCHMSA-N 393.439 4.100 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)cc1 4939388 BIEPPHNIAXRJRV-GFCCVEGCSA-N 398.557 4.438 0 40 GIAB CC1(C)c2ccccc2N2CCC(=O)N[C@]21/C=C/c1ccccc1Br 5485680 SKNDULRLNAFCCE-ZOXUKVPXSA-N 397.316 4.476 0 40 GIAB Cc1nc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1Br 6235734 CTIWMFXXGWHMAU-UHFFFAOYSA-N 390.262 4.026 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)cc1 6552827 BEDZNZJVUWEVOH-UHFFFAOYSA-N 388.467 4.002 0 40 GIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)cc1 6615549 LOZBJDUXRRHUIB-UHFFFAOYSA-N 390.892 4.463 0 40 GIAB CCOC(=O)Nc1ccc2c(COc3ccc(C(C)=O)cc3)cc(=O)oc2c1 6875863 XPLWLLVUWUJFQR-UHFFFAOYSA-N 381.384 4.143 0 40 GIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC=CC[C@H]1C(=O)O 6880676 QMNNGOVGDBTWOT-NWDGAFQWSA-N 381.272 4.330 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3ncc(Cl)n3C)cc12 6940995 CCMMYEIGMDFLIB-UHFFFAOYSA-N 386.864 4.139 0 40 GIAB Cc1cc(/C=N/NC(=O)c2cccc(Cl)c2)c(C)n1-c1ccccc1C(=O)O 6962336 SJMSBPQCJGXNOG-FSJBWODESA-N 395.846 4.210 0 40 GIAB O=C(CSc1ncnc2nc[nH]c12)Nc1c(Cl)cc(Cl)cc1Cl 7344121 JDENKRADMKLCSK-UHFFFAOYSA-N 388.667 4.044 0 40 GIAB O=C(Cc1ccc(Br)cc1)OCCCC(=O)c1ccc(F)cc1 7786679 QZXSYHKIPDNPNH-UHFFFAOYSA-N 379.225 4.337 0 40 GIAB COc1cc(CSCC(=O)Nc2ccc(F)cc2F)ccc1OC(F)F 7850630 HEBGXFULXIQBAF-UHFFFAOYSA-N 389.370 4.447 0 40 GIAB Cc1ccc2cc(COC(=O)CSc3nc(C)cc(C)n3)c(Cl)nc2c1 7986152 HISZVMJRIGSUOB-UHFFFAOYSA-N 387.892 4.439 0 40 GIAB CCCN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1nnc(-c2cccs2)o1 8243579 QRSDSOBYMQKWAF-UHFFFAOYSA-N 396.516 4.138 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1 8623955 NTLYWDPJVBBCCQ-RTBURBONSA-N 377.513 4.452 0 40 GIAB biogenic,in-vitro COc1cccc(-c2nn(Cc3cccc(F)c3)c(=O)c3nc(C)sc23)c1 8955918 QZKSBIAQXBMVRA-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 11585676 FSXWRBIKSHJBMT-KRWDZBQOSA-N 389.484 4.367 0 40 GIAB COc1cc(C)c(NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)cc1OC 11648439 WPCUPAGZJHGNEQ-UHFFFAOYSA-N 395.455 4.307 0 40 GIAB Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1C 12062285 MGTLXHWDLUMWGC-UHFFFAOYSA-N 395.528 4.103 0 40 GIAB O=C(CCC1CCCC1)NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 12198739 XOMOFAGFTTVCNZ-KRWDZBQOSA-N 385.895 4.187 0 40 GIAB COc1ccc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2N)cc1OC 12351918 BQSIVARDMPFLHO-UHFFFAOYSA-N 380.835 4.316 0 40 GIAB Cc1c(C(=O)N[C@H](c2ccccc2F)c2nccn2C)oc2ccc(F)cc12 12738778 ZNOCPAUVYCDKTM-GOSISDBHSA-N 381.382 4.272 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12756623 QFQATWYJRYALDC-WIYYLYMNSA-N 394.515 4.204 0 40 GIAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N[C@H]1CCCC[C@H]1C(F)(F)F 12775865 IPLBPPXGIYGMNF-FPRCLYBRSA-N 380.410 4.064 0 40 GIAB CCc1ccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 13712093 OOJURQZANVNJMD-SFHVURJKSA-N 394.924 4.086 0 40 GIAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1Nc1ccc(OC)cc1OC 15785811 RYJVQSQQYQFLSY-UHFFFAOYSA-N 389.459 4.423 0 40 GIAB Cc1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)cc1 17193664 WELSTIRSKMIYGZ-UHFFFAOYSA-N 396.756 4.380 0 40 GIAB CCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1 18093996 YVXCQOLLNYOEDQ-FQEVSTJZSA-N 395.528 4.215 0 40 GIAB C[C@@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccc2c(c1)OCCO2 18109665 OPIBDPQXKRWBRP-CQSZACIVSA-N 398.459 4.296 0 40 GIAB Cn1c(=O)cc(Oc2ccc(F)cc2)c2cc(NC(=O)c3ccncc3)ccc21 19289708 XGFUPALILFYSJM-UHFFFAOYSA-N 389.386 4.117 0 40 GIAB C[C@@H](NC(=O)CCCc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2 19458802 LVPWZKWVEMHFBV-MRXNPFEDSA-N 390.487 4.211 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3ccc4nc(C(C)C)sc4c3)on2)cnn1C 19554255 QIMJGHSFPNQZCA-UHFFFAOYSA-N 381.461 4.369 0 40 GIAB Cc1nn(CCC(=O)Nc2ccccc2OC[C@@H]2CCCCO2)c(C)c1Cl 19578254 ROIXGTYSVNZKMZ-INIZCTEOSA-N 391.899 4.130 0 40 GIAB CCCSc1nnc(NC(=O)CCCc2nc(-c3ccccc3)no2)s1 19816256 VNZATQFQMSYHFK-UHFFFAOYSA-N 389.506 4.052 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 21923179 JUZPABHEFPQUHT-UHFFFAOYSA-N 393.434 4.124 0 40 GIAB CCCN1CCN([C@@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)CC1 22777220 DKKDLBZUAWQACB-SFHVURJKSA-N 392.547 4.169 0 40 GIAB CSc1ccc(N2C[C@H](C(=O)N3CCCSc4ccccc43)CC2=O)cc1 22964193 CMBSLWYKDBIYTR-OAHLLOKOSA-N 398.553 4.290 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)Cc2csc(NC(=O)C3CC3)n2)cc1 23056048 DBZFOUJAGHUTCW-UHFFFAOYSA-N 395.484 4.169 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)n2)c(OC)c1 24092601 RSCIOBGHROKQNH-UHFFFAOYSA-N 392.440 4.023 0 40 GIAB O=C(Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1)c1cccnc1 24837330 UHHLSNCKPGSPGN-UHFFFAOYSA-N 379.363 4.280 0 40 GIAB COc1ccc2nc(C(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)ccc2c1 25617811 XFYPBTPMBSLPCA-FQEVSTJZSA-N 392.455 4.238 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccccc1F 25656308 PIWKJKZJAOYCGQ-VIFPVBQESA-N 392.677 4.281 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955124 QNLSCDCORIZGDL-UHFFFAOYSA-N 396.878 4.241 0 40 GIAB Cc1ccc(C)c(-c2nc(CN3C(=O)c4ccccc4S3(=O)=O)sc2C)c1 32666090 ISOOWJAVGQYGAG-UHFFFAOYSA-N 398.509 4.080 0 40 GIAB CC(C)(C)NC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 32903723 VEASRHSHLVOPLB-JLHYYAGUSA-N 392.908 4.069 0 40 GIAB Cc1ccc(-c2cc3c(N4CCN(Cc5ccccc5)CC4)nccn3n2)cc1C 33266314 YTBFMMKFHNKLIX-UHFFFAOYSA-N 397.526 4.335 0 40 GIAB CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC)c(C)n2Cc1ccccc1 34743737 SNNQLERKCJNKRA-UHFFFAOYSA-N 395.455 4.117 0 40 GIAB CCc1cccc(C)c1-n1nnnc1C1(Nc2ccccc2OC)CCCC1 35622787 FXDGCRVGQVERPG-UHFFFAOYSA-N 377.492 4.423 0 40 GIAB Nc1ccccc1-c1noc(SCC(=O)c2ccc(Br)cc2)n1 35682873 DTWIUBSTWJQUCC-UHFFFAOYSA-N 390.262 4.056 0 40 GIAB COc1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1OC 36740545 OLEFKGJKIANDSC-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB C[C@H](Sc1ccc(C(=O)N2CCCC2)cn1)C(=O)c1c[nH]c2ccccc12 39553271 DXHVVIREJFDZQO-AWEZNQCLSA-N 379.485 4.162 0 40 GIAB COc1ccc(-c2nc(CC(=O)N3CCC[C@@H]3c3ccncc3)cs2)cc1 40050709 DJEOZWVQGIDRRL-LJQANCHMSA-N 379.485 4.120 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C2CC2)cc1 40080478 JIJGJYKTZCATTK-OAQYLSRUSA-N 379.460 4.280 0 40 GIAB CCN(Cc1cc(=O)[nH]c2c(C)cc(C)cc12)C(=O)Nc1cccc(OC)c1 41076934 YVESDIFCGASVJR-UHFFFAOYSA-N 379.460 4.208 0 40 GIAB CC(C)c1ccc(-c2ccc(=O)n(CCC(=O)NCCC3=CCCCC3)n2)cc1 41255201 JPSDXFOSBJXWKE-UHFFFAOYSA-N 393.531 4.431 0 40 GIAB CCOc1ccccc1NC(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 43983963 ZLRKFIZHBFQURV-UHFFFAOYSA-N 397.475 4.118 0 40 GIAB O=C(N[C@@H](c1ccccc1)C1CC1)C1CCN(C(=O)OCc2ccccc2)CC1 48289522 YVALEHGOBQGNSS-QFIPXVFZSA-N 392.499 4.303 0 40 GIAB CCCN1COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c2C1 54313697 ZFIOFNXPADIKSE-UHFFFAOYSA-N 381.428 4.039 0 40 GIAB biogenic COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)c(OC)c1 57315746 MXCTYQNXTWBSPP-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB COC(=O)c1cc(CN(C)C(=O)Nc2ccc3oc(C4CC4)nc3c2)oc1C 58074414 WCKLHAFHFZALQF-UHFFFAOYSA-N 383.404 4.057 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)c1ccc2c(c1)COC2 64396168 LTLUDQKTFUSTIN-OAHLLOKOSA-N 378.472 4.150 0 40 GIAB CCc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)nc2)cc1 64942499 YNVVTJNWKMRYDI-UHFFFAOYSA-N 380.469 4.038 0 40 GIAB CCCCn1c(SCC(=O)N(C)c2ccccc2)nc2ccsc2c1=O 67205332 QRBFBLLOTPKZMD-UHFFFAOYSA-N 387.530 4.013 0 40 GIAB O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 67206304 PCSKGXFUWRIDLP-UHFFFAOYSA-N 393.712 4.107 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCCc3cc(Cl)cc(F)c32)C1 68145500 HUMRYMJDGRKLDG-CQSZACIVSA-N 380.891 4.043 0 40 GIAB Cc1ccc(O)c(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)c1 70020115 MSFQFDJIOYCZBS-UHFFFAOYSA-N 390.468 4.477 0 40 GIAB O=C(COC1CCCCC1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 70037596 KXWHNLDWSUHQMZ-NRFANRHFSA-N 395.478 4.382 0 40 GIAB COc1ccc(OC)c(CNC[C@](C)(O)C(c2ccccc2)c2ccccc2)c1 72289924 CAYMXCRAFXFJRN-VWLOTQADSA-N 391.511 4.377 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)C1CCC1 72330561 HKHIBFGKJVGZOA-AVRDEDQJSA-N 399.485 4.229 0 40 GIAB CC(C)(O)C(=O)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72350132 SDLBLTUZBWLCSU-OAHLLOKOSA-N 392.421 4.244 0 40 GIAB COc1cccc(-c2cncc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1 72359345 OTWWZOAUZGKONL-SFHVURJKSA-N 391.446 4.311 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2ccc(F)cc2)n1 72376807 JEZZWJBLMDOJCN-IBGZPJMESA-N 394.425 4.371 0 40 GIAB CCCOc1ccc(S(=O)(=O)N(CC)Cc2ccccc2)cc1OCCC 72414179 QJRYVSHBYAJSOZ-UHFFFAOYSA-N 391.533 4.475 0 40 GIAB CC[C@H](C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1ccccc1 77101134 QOAMUCFVWRWKJV-HNNXBMFYSA-N 377.410 4.225 0 40 GIAB C[C@@H](NC(=O)CS[C@H](C)c1c(F)cccc1F)c1ccc2c(c1)CC(=O)N2 78702779 UMNNQCQRSNSGLB-VXGBXAGGSA-N 390.455 4.131 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)N(CCCO)Cc1ccncc1 79059382 ANCOJUNOKCLGPN-UHFFFAOYSA-N 377.444 4.290 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 79794314 ODVZWAWQENIRKD-FPGXDWIWSA-N 388.548 4.447 0 40 GIAB COc1ccc([C@H](C)NC(=O)N2CCC(Nc3ccccc3C)CC2)c(OC)c1 84244241 TUCADPCYVXFMNJ-KRWDZBQOSA-N 397.519 4.359 0 40 GIAB O=C(c1ccc(Cl)cc1)c1c(NC(=O)[C@@H]2CCOC2)sc2c1CCC2 84392563 AMMGKPWHPCHKLC-GFCCVEGCSA-N 375.877 4.096 0 40 GIAB Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C[C@@H]1CCCO1 89575731 AEBFWAGRVBJKGY-INIZCTEOSA-N 387.501 4.030 0 40 GIAB COc1cccc(NC(=O)c2ccc3nnc4nc(C)n(C(C)C)c4c3c2)c1 96146661 QDSZQIMATXQIMZ-UHFFFAOYSA-N 375.432 4.130 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)c1ccc3ccccc3c1)C=C2 96222295 UVQOFWOVHPCNFZ-UHFFFAOYSA-N 387.435 4.095 0 40 GIAB biogenic Cc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccccc2F)cc1 100426417 QWOGWSXZNYHRMU-OALUTQOASA-N 395.478 4.482 0 40 GIAB CCc1c(C(=O)Nc2cnccc2C)cnn1-c1ccc(Br)cc1 104454247 VQMCRXNJZIKOHF-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCc1ccc(Cl)cc1 110931566 KQFHKTNFZLBCAA-UHFFFAOYSA-N 378.708 4.309 0 40 GIAB OCCOc1ccc(NCc2coc(-c3ccccc3)n2)c(C(F)(F)F)c1 159540247 DOLQUHUBNSVIJX-UHFFFAOYSA-N 378.350 4.344 0 40 GIAB O=C(Cn1cnc2ccccc21)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219308780 TWWHWYMBEHBMTB-LJQANCHMSA-N 387.455 4.021 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCCc1ccccc1 222830414 SFRKEVNBASHHNE-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223468911 HXPQUBRPQSEEIO-WOJBJXKFSA-N 377.517 4.032 0 40 GIAB CCCOc1ccccc1CCCNC(=O)C1(c2ccccc2)CCOCC1 224082044 OSVJZHKBKVEUQP-UHFFFAOYSA-N 381.516 4.273 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225012771 WKGBIYIKQFJVKB-UXHICEINSA-N 396.531 4.014 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225238312 OLBHHCXEONBNQA-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)c2ccccc2OC)cc1C(C)C 225353227 NWCLQFXCNHQJMV-HNNXBMFYSA-N 377.506 4.175 0 40 GIAB CCc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225696018 AWMVTVRYBMAXNT-FQEVSTJZSA-N 394.559 4.166 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NC(C)(C)Cc1ccccc1 225702582 MYUURYNKRLLETR-CQSZACIVSA-N 376.294 4.354 0 40 GIAB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 225744439 ZZLKAPQSFOJKEF-JOCHJYFZSA-N 390.524 4.002 0 40 GIAB Cc1cc(NC(=S)NC2(c3ccccn3)CCCC2)ccc1N1CCCC1=O 225869602 ILOJLKUQKQXDHH-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB O=C(NC[C@@](O)(c1ccoc1)c1cccs1)c1ccccc1C(F)(F)F 245070485 QLRVMOPKEVWRNE-QGZVFWFLSA-N 381.375 4.026 0 40 GIAB Cc1c[nH]nc1C1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CC1 257258936 KWDXKNDMBVKVDD-UHFFFAOYSA-N 375.472 4.463 0 40 GIAB CN(C)c1cccc(C(=O)N(CCn2ccc(C(F)(F)F)n2)C2CCCC2)c1 390830130 IXGHRRPRYDWBAO-UHFFFAOYSA-N 394.441 4.053 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 408627723 NGDUBHVEJZBJIL-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O 409126822 GFLOVFKYRQUJDT-VCHYOVAHSA-N 391.489 4.329 0 40 GIAB O=C1[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)N1CCCO[C@H]1CCCc2ccccc21 554386618 KZYRDDPOIWBIIL-VMXMFDLUSA-N 382.504 4.066 0 40 GIAB COc1cc(C)c(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c(C)c1C 576614195 VVEJCGCKUHURIQ-UHFFFAOYSA-N 389.395 4.320 0 40 GIAB CC(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccs1)C2 585106543 AJVLBPRJPSRYQF-JOCHJYFZSA-N 392.528 4.151 0 40 GIAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3cc(C)ccc3OCC[C@H]2C1 1534646487 MEXZLBNZWOLUSJ-OALUTQOASA-N 394.515 4.253 0 40 GIAB O=C(Cc1ccc(Br)cc1)Nc1ccc(-c2ccccc2F)nn1 1539450396 NKYBNMWHEOOIOE-UHFFFAOYSA-N 386.224 4.226 0 40 GIAB C[C@@]1(Cc2ccc(F)c(F)c2)CCCN1C(=O)c1cc(O)nc2ccccc12 1624607516 YGKAZHYHZREOCB-QFIPXVFZSA-N 382.410 4.456 0 40 GIAB O=C(NC[C@@H](O)c1cc(-c2ccco2)cs1)NC12CC3CC(CC(C3)C1)C2 1775969102 XTOLSJFZMIJBIB-BFKIHDCISA-N 386.517 4.310 0 40 GIAB Cc1ccc(CN2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)CO3)c(C)c1 2037840871 UTMRYMYSNSALET-XMMPIXPASA-N 378.516 4.092 0 40 GIAB C[C@@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Cl)c(Cl)c2)C1=O 706741 XUFNHOAVBYEEBT-XYZCENFISA-N 379.268 4.267 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1 812064 LEIDISNCENHGOX-UHFFFAOYSA-N 380.400 4.192 0 40 GIAB O=C1c2cccnc2C(=O)N1c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 838303 UGYDRTSZVRANCG-UHFFFAOYSA-N 375.771 4.344 0 40 GIAB Nc1nnc(SCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)s1 1085563 QPTXZNWECIGKMB-UHFFFAOYSA-N 376.894 4.318 0 40 GIAB CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(Cc2ccccc2)C1=O 1342322 JCIFMVPWTAPZQN-UHFFFAOYSA-N 378.472 4.063 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C)cc4)C3)n2)c1 1362539 VMSFNSREGCCRFO-SFHVURJKSA-N 377.444 4.073 0 40 GIAB CCC[C@@H]1C[C@@](C)(c2csc(NC(=O)c3ccc(OCC)cc3)n2)OC1=O 1430214 UCJFHUUHJUCDHK-VLIAUNLRSA-N 388.489 4.373 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccn(COc2ccc(F)c(Cl)c2)n1 2787792 NXLZAPBMXRSVNS-UHFFFAOYSA-N 381.741 4.243 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)COc1ccc(Cl)cc1 3295879 VAXQGDSSFXFRIM-AWEZNQCLSA-N 375.852 4.414 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 3305254 HPHDTNRWENVHSK-GXTWGEPZSA-N 379.576 4.450 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NCCC1=CCCCC1 3337854 UYRPERSYYHWSNC-UHFFFAOYSA-N 391.467 4.474 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 3353904 JXPRPLYYCXGKGR-UHFFFAOYSA-N 381.482 4.415 0 40 GIAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(N)=O 3506289 QUWFECGJFKHDHC-HNNXBMFYSA-N 394.544 4.493 0 40 GIAB C[C@H](SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 4174496 SSHQYHOKVZEZFA-QMMMGPOBSA-N 384.939 4.022 0 40 GIAB O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc(Cl)s1 4249139 UJKGWMZAEWOMDY-UHFFFAOYSA-N 397.934 4.172 0 40 GIAB CNC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CC[C@H](C)C2 4326492 NFQIPPJBZNKEKS-ZDUSSCGKSA-N 388.558 4.353 0 40 GIAB CCOc1ccc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)cc1 4356142 AFMJYUUHVMTPGH-UHFFFAOYSA-N 395.484 4.282 0 40 GIAB CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1 4593272 ZJGKIXYNGOCGFJ-UHFFFAOYSA-N 375.424 4.474 0 40 GIAB COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1F 4973822 LBUKEOHIRXWIGC-UHFFFAOYSA-N 393.418 4.195 0 40 GIAB CC(C)C(=O)N1CCCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 5099670 OJYFBQGBFPXXBW-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)cc1OC 6167358 BIPUXQHYWTXICE-UHFFFAOYSA-N 389.455 4.014 0 40 GIAB biogenic CCCCOc1ccc(/C=C/c2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc1 6308734 ZQOHXCCWYJJXSV-DHZHZOJOSA-N 398.484 4.429 0 40 GIAB CC(C)(CC(=O)O)CC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1 6664037 KDRBGKKNXLYSCN-UHFFFAOYSA-N 379.460 4.109 0 40 GIAB COc1ccc2oc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c(C)c2c1 7706237 YHLVBXHPXYZQKR-HNNXBMFYSA-N 390.443 4.164 0 40 GIAB COc1ccc(/C=C/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 8116279 BMXUNRQCFWNXEB-VIEZSYPPSA-N 376.437 4.360 0 40 GIAB c1ccc2c(Cc3nn4c(Cn5cnc6ccccc65)nnc4s3)cccc2c1 8706848 JQZVSERRRLJYDL-UHFFFAOYSA-N 396.479 4.328 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 8718401 FPPNJWUZYGHABF-NSHDSACASA-N 395.381 4.112 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1 9036835 CJFVSHDOLUGBCE-UHFFFAOYSA-N 392.480 4.208 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc(C)n(C3CC3)c2C)N2CCCC2)cc1 9496317 VEVGCOIMHFZDLM-QFIPXVFZSA-N 381.520 4.015 0 40 GIAB CC(C)N1CCC(NC(=O)Cn2c(-c3ccccc3)cc3ccccc32)CC1 10125668 IFWGBNNWWZLKOS-UHFFFAOYSA-N 375.516 4.297 0 40 GIAB COc1cc(C(=O)Oc2ccc(-c3ccc(C)c(C)c3)nn2)cc(OC)c1OC 10127766 CZJQRZLAKHQEAA-UHFFFAOYSA-N 394.427 4.005 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1cccc(C)c1OC 12361048 KZBGNYKNRUSGNU-UHFFFAOYSA-N 395.488 4.099 0 40 GIAB Cc1ccccc1-n1c(S)nc(=O)c2c(C(F)(F)F)cc(C3CC3)nc21 12394963 RUGQNUKBWAJPHV-UHFFFAOYSA-N 377.391 4.274 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CSCc1ccccc1)c1ccc(Cl)cc1 12530031 ATNJMUZNBFSELT-LJQANCHMSA-N 385.920 4.213 0 40 GIAB Cc1cc(C)cc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1 12773677 KVBSTTAAMCXWNG-GOSISDBHSA-N 380.513 4.485 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2n1 13229315 GGMFMXSXRBMOOR-SZOQZIPDSA-N 397.548 4.007 0 40 GIAB CC(=O)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1 13408625 WVWLZTRPYHOEKB-QYLGYJGISA-N 376.537 4.092 0 40 GIAB biogenic C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)C1 13669398 JSMPKIKYRCVPGG-CQSZACIVSA-N 392.908 4.013 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC(F)F)c(OC)c2)cc1 15567453 JQDNWOQCHYONOW-INIZCTEOSA-N 377.387 4.283 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2)cc1 16141839 MHDTXCJXHBXHKK-NRFANRHFSA-N 378.472 4.411 0 40 GIAB Cc1ccc2c(CC(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)coc2c1C 18236358 UNPGAPFRJMHDSK-NRFANRHFSA-N 391.446 4.371 0 40 GIAB C[C@@H](NCC(=O)Nc1cccc2nsnc12)c1ccc(Cl)cc1Cl 19110529 WVHBZUZWOLFFID-SECBINFHSA-N 381.288 4.287 0 40 GIAB C[C@@H]1Cc2cc(CN3CCc4onc(Nc5cccc(F)c5)c4C3)ccc2O1 19498205 PKFVHPHVAXQVQQ-CQSZACIVSA-N 379.435 4.439 0 40 GIAB Cc1ncsc1-c1nnc([C@@H]2CCCN(Cc3ccc4ccccc4n3)C2)o1 19562789 WQYFEXMOGTXLQR-MRXNPFEDSA-N 391.500 4.429 0 40 GIAB Cc1nccn1[C@@H](C(=O)NCc1cccc(N2CCCCC2)c1)c1ccccc1 19718830 UWHBDEDFJARLCQ-HSZRJFAPSA-N 388.515 4.088 0 40 GIAB O=C1N(Cc2ccc(F)cc2)CC=CCC12CCN(CCc1ccccc1)CC2 19744755 XPIFQCZSXXCQGA-UHFFFAOYSA-N 392.518 4.439 0 40 GIAB Cc1c(C(=O)Nc2ccc(F)cc2)nnc2c(-c3ccc(Cl)cc3)cnn12 19817003 NDNMOSVFYNQPGV-UHFFFAOYSA-N 381.798 4.145 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OC 20038164 ZZFQIJPIXCHAEY-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccccc4F)cc3c2C1 20856655 IKJLLQUGHCNDDA-ZDUSSCGKSA-N 380.419 4.227 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)Cc3ccc(Cl)cc3)n2)C1 22293992 RGJVVOGUBMYIDI-OKILXGFUSA-N 377.941 4.456 0 40 GIAB Cc1ccccc1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 23116318 WJKFZKJIBIVXKA-UHFFFAOYSA-N 378.394 4.032 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)Nc3ccccc32)c1 25001436 YDNNGNMMOLNVRH-IBGZPJMESA-N 399.450 4.312 0 40 GIAB O=C(c1cc(-c2ccccc2Cl)[nH]n1)N1CCO[C@@H](c2ccc(F)cc2)C1 25109343 VMHYJPDMEPOLIM-LJQANCHMSA-N 385.826 4.083 0 40 GIAB Cn1cc(Cl)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 27027454 YVGNVTLERUTVMA-UHFFFAOYSA-N 393.918 4.226 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2cccc(Cl)c2)N2CCCCC2)cc1 27581680 HSYYIDAVKFWAHG-OAQYLSRUSA-N 386.923 4.371 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3ccc(OC)c(OC)c3)no2)cc1Cl 27795653 WEQFIAYVLBWKRE-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(COc2ccc3c(c2)CCC3)o1 27983021 BCGSZYSUAHEMEM-UHFFFAOYSA-N 391.423 4.371 0 40 GIAB O=C(Nc1cccc(-c2nnco2)c1)c1ccc(COCC(F)(F)F)cc1 32777368 BTVVJPVCNBUBLM-UHFFFAOYSA-N 377.322 4.068 0 40 GIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c1 32911053 WVXYXUWBSVICFI-CYBMUJFWSA-N 382.441 4.008 0 40 GIAB COc1cc(NC(=O)c2cc(-c3ccccc3F)on2)c(OC)cc1Cl 40087686 PRLXEOBGAQZRQE-UHFFFAOYSA-N 376.771 4.404 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(COc2ccccc2OC)o1 40132107 XEGGZGPTNIXTRI-UHFFFAOYSA-N 393.439 4.469 0 40 GIAB COc1ccc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)c(C(F)(F)F)c1 40145683 CQJPONGQKQCQGT-OAHLLOKOSA-N 384.402 4.147 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H]1CCc1ccccc1)N1CCc2sccc2C1 48374759 OZIDNJCNIDTGBI-HXUWFJFHSA-N 396.556 4.037 0 40 GIAB CCOc1ccc(Nc2c(C(=O)N3CCCC3)cnc3nc(C)ccc23)cc1 49004579 DXKRTMZJEUMHSK-UHFFFAOYSA-N 376.460 4.317 0 40 GIAB O=C(Nc1nc2ccccc2s1)[C@H]1CCCN(C(=O)Nc2cccs2)C1 49028391 DQZDIHKEAACJJL-LBPRGKRZSA-N 386.502 4.240 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2ccccc2C(C)C)c(-c2ccc(F)cc2)n1 57522312 NJFISZNSMZWVPT-UHFFFAOYSA-N 379.435 4.120 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3cnccc3Oc3ccccc3)CC2=O)cc1 65533802 LWZVBWWTEUYKTN-KRWDZBQOSA-N 387.439 4.174 0 40 GIAB CC1(C)[C@H](Cc2cc(-c3ccccc3)on2)C[C@@H]1NC(=O)COc1ccccc1 67890253 SVWLZNNQGKAYMY-GCJKJVERSA-N 390.483 4.494 0 40 GIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(Br)nc2)cc1 72211592 SDKAHPRSMIINFK-INIZCTEOSA-N 395.322 4.068 0 40 GIAB O=C(c1cnccn1)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349201 KRIUIBLAFXDDMW-INIZCTEOSA-N 378.863 4.212 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72358707 JQPCWTLDYAWQAW-QGZVFWFLSA-N 378.863 4.212 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)Cc2ccccc2)n1 72359907 FHCQMKZMFGBLMT-GOSISDBHSA-N 393.516 4.200 0 40 GIAB CCN(CCCC1CCN(C(=O)c2ccccc2)CC1)C(=O)c1ccccc1 95452715 RBHAPMAMWOFIIW-UHFFFAOYSA-N 378.516 4.481 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccccc3CN3CCCCC3)oc12 97255768 BZMFODVAFIEDMI-UHFFFAOYSA-N 378.472 4.357 0 40 GIAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(Br)s1)n2C 100819155 XSCFSUMFZPYAMP-BMRADRMJSA-N 381.320 4.422 0 40 GIAB O=C(Nc1nccs1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 102437156 SLFNPYWUWKCNGT-LBPRGKRZSA-N 389.868 4.258 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 219370901 FYBKJRBMMBSXSO-SFHVURJKSA-N 379.460 4.136 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222770975 MLYANLWAFHGJDR-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1C 223341063 RESWMCREVSDNMH-WOJBJXKFSA-N 380.517 4.286 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCC1(c2ccccc2)CCOCC1 223771588 YURIOZVJCQYMFZ-HXUWFJFHSA-N 387.907 4.362 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224154446 CDNZJINVOWDUQW-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB COc1cccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1OC 225043766 QPUGPQDORJBKLB-UHFFFAOYSA-N 382.460 4.019 0 40 GIAB CCc1ccc(OCCNC(=O)c2cc(Br)ccc2Cl)cc1 225074984 QZINFDRWCBLOEA-UHFFFAOYSA-N 382.685 4.474 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225163216 XAQGYVXHZAQOCZ-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225644958 CCSLPHGYWRQOPE-AVRDEDQJSA-N 398.522 4.480 0 40 GIAB COC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OCC(C)C 225807636 GXSMBPXWKGCPMQ-VFNWGFHPSA-N 377.481 4.042 0 40 GIAB Cc1ccc(C2(NC(=S)Nc3ccc(C(=O)N(C)C)cc3)CCCC2)cc1 225871348 DABLQNWXCCLIKV-UHFFFAOYSA-N 381.545 4.453 0 40 GIAB Cc1noc([C@@H]2CN(C(=O)c3nc4ccccc4s3)C[C@H]2c2ccccc2)n1 252492565 MPHUMWSSJAVNFF-JKSUJKDBSA-N 390.468 4.011 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2ccc(Oc3ccccc3)cc2)OC2(CCOCC2)C1 257239055 HNTLDWFJNIHLTJ-DENIHFKCSA-N 381.472 4.384 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H]2c2cc(-c3c(C)noc3C)nc(C)n2)c1 257244326 IKUJMUPDIWMWGC-FQEVSTJZSA-N 392.459 4.043 0 40 GIAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)c3snnc3C)C2)n1 257309089 TZMWRDWGEDHGCY-KRWDZBQOSA-N 378.501 4.237 0 40 GIAB Clc1cccc(CN2CC[C@]3(C2)CN(Cc2cccnc2)c2cccnc23)c1 306134465 NOKTUTBOWGBUJM-QHCPKHFHSA-N 390.918 4.294 0 40 GIAB OC[C@@H](N[C@H]1CCN(Cc2ccccc2)C2(CC2)C1)c1cccc(Cl)c1F 570514902 XTWWEIIPHVXUKF-FXAWDEMLSA-N 388.914 4.299 0 40 GIAB Cc1c(Br)ccc(-n2nc3ccc(N)c(Br)c3n2)c1C 575415138 TUBXORWKQNQVHL-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB Cc1cc(O[C@H]2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1 575607558 CWEDBAUGXKUYKO-AWEZNQCLSA-N 393.459 4.092 0 40 GIAB CC(=O)N1CC[C@H](NCCc2ccc(Cl)cc2)[C@H](Cc2ccc(F)cc2)C1 585284658 GSEYECAYLCRRHS-KNQAVFIVSA-N 388.914 4.091 0 40 GIAB Cc1csc(NC(=O)CC2(CN3Cc4ccccc4C3=O)CCCCC2)n1 1548349388 IBUFSOQVECCNJM-UHFFFAOYSA-N 383.517 4.387 0 40 GIAB Cc1cc(N2CCC[C@]2(C)c2ccc(C(F)(F)F)cc2)n2nc(C)nc2n1 1655770068 QETWNBNXGZRVHN-GOSISDBHSA-N 375.398 4.276 0 40 GIAB C[C@H](Sc1nccn1Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 1656062355 WQNXZDYAIBYVNU-CVEARBPZSA-N 383.492 4.429 0 40 GIAB CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 984680 MNSXBNKPPDYZMT-UHFFFAOYSA-N 377.868 4.043 0 40 GIAB CCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 1241936 OBEZDOBSEWHNME-SNVBAGLBSA-N 380.564 4.270 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)N(C(C)C)C(C)C)C3)cc1 1370570 VPGKDENRYGEAAF-SFTDATJTSA-N 387.568 4.409 0 40 GIAB COc1ccc([C@@H](O)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2381993 LEHCXAMCOZOLNM-RXFWQSSRSA-N 377.421 4.028 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1C 2622371 OOHXUUHURANCPM-CYBMUJFWSA-N 382.441 4.446 0 40 GIAB Cc1nc2ccccc2nc1OCC(=O)NC(c1ccccc1)c1ccccc1 2645238 LICFZPRNPGBCJV-UHFFFAOYSA-N 383.451 4.223 0 40 GIAB C[C@]1(CCc2ccccc2)NC(=O)N(Cc2csc(-c3ccccc3)n2)C1=O 2652772 QXDDDKCCDLZBLY-JOCHJYFZSA-N 391.496 4.253 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 3325929 GJFMAGBQQMCARW-UHFFFAOYSA-N 393.814 4.025 0 40 GIAB COc1cc(OC)c(NC(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1Cl 4030005 YVIWBUBNEDOMNQ-XJKSGUPXSA-N 382.888 4.170 0 40 GIAB biogenic COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 4084533 BLGIRTJSDVBQCD-KRWDZBQOSA-N 381.432 4.204 0 40 GIAB biogenic CC(C)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 4325790 RJOPKKWDLLBCMG-UHFFFAOYSA-N 393.468 4.325 0 40 GIAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O 4364126 BGXRBTNPFDBAHW-VGOFMYFVSA-N 393.226 4.195 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)cc1OC 4880900 CDDFYKVHNXZTHT-UHFFFAOYSA-N 376.771 4.404 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@H]1CCCN(C(=O)NCc2ccccc2)C1 4965706 HSJPYMSZMOEAQO-FQEVSTJZSA-N 391.515 4.126 0 40 GIAB O=C(N[C@H]1CCC[C@@H]2[C@@H](NC(=O)c3ccccc3)CCC[C@H]12)c1ccccc1 5053192 DXAWPSINMCXEFR-CMOCDZPBSA-N 376.500 4.184 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@@H]2c1ccccc1 5215902 CHKVPKKPJHOTAT-LJQANCHMSA-N 393.406 4.178 0 40 GIAB COc1cc2c(cc1OC)/C(=C/c1ccc(Br)cc1)C(=O)OC2 5512917 MXFIQQQOZRFJGZ-CHHVJCJISA-N 375.218 4.064 0 40 GIAB COc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1OC 5532854 FRDONZCCYVNOJA-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB Fc1ccccc1OCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1 5689451 PEXRBMNHAYEXOA-INIZCTEOSA-N 385.464 4.257 0 40 GIAB O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)NC1CCCCC1 6585466 XWRJOQJAFJGFEU-UHFFFAOYSA-N 381.851 4.478 0 40 GIAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cn1 6607637 AVIOEFJHCOIVMN-UHFFFAOYSA-N 390.468 4.316 0 40 GIAB Fc1ccccc1-c1cc(C(F)(F)F)c2sc(N3CCOCC3)nc2n1 6831056 UKZSTKGMLSRGIK-UHFFFAOYSA-N 383.370 4.353 0 40 GIAB CCCCn1nnnc1CSc1nnc(-c2ccccc2)c2ccccc12 6846815 OQEYUDWRCPGRFT-UHFFFAOYSA-N 376.489 4.376 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2c(C)noc2C)cs1 7145479 HFIACVKQCDYMTR-UHFFFAOYSA-N 399.472 4.109 0 40 GIAB CCN(C(=O)[C@@H](C)OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1 7162410 KZIPKUVETLYXOM-OAHLLOKOSA-N 380.469 4.409 0 40 GIAB C[C@H](Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 7224734 QRERHLVUQJQDKS-HNNXBMFYSA-N 375.428 4.017 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1cc(-c2ccccc2)on1 7315971 AUTINOVSJGTNAJ-OAQYLSRUSA-N 388.423 4.349 0 40 GIAB COc1cccc([C@@H](CNC(=O)C(c2ccccc2)c2ccccc2)N(C)C)c1 7684560 KHQUKZBDLIQFNW-HSZRJFAPSA-N 388.511 4.246 0 40 GIAB CCOC(=O)Cc1csc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1 7777951 KRCWYWJPIUCFDT-UHFFFAOYSA-N 379.547 4.126 0 40 GIAB Cc1[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c2c(=O)c1Cc1ccc(C(C)C)cc1 8021089 IYWWFNVBCRUIAS-UHFFFAOYSA-N 391.446 4.169 0 40 GIAB C[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 8303843 KBCWCAWBSBXWEC-SFHVURJKSA-N 382.467 4.468 0 40 GIAB C[C@H](NC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1ccc2c(c1)OCCO2 8313688 VYVIKKNECDSZFY-HNNXBMFYSA-N 389.455 4.012 0 40 GIAB COc1ccc(Cc2nnc(SCCCOc3ccccc3C=O)o2)cc1 8731665 PRPGPWNUNQJZAX-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB CC1(C)COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2NC1=O 8959161 QDNHDAFNHYUUJY-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB CC(C)n1ncc2c(C(=O)Nc3ccc4c(c3)OCCCO4)cc(C3CC3)nc21 9449549 YOODRECVEDAWHW-UHFFFAOYSA-N 392.459 4.303 0 40 GIAB CN1C(=O)c2cc(NC(=O)Cc3ccc(F)cc3)ccc2Oc2ccccc21 9827795 RANSRNXSIKMBTQ-UHFFFAOYSA-N 376.387 4.389 0 40 GIAB Cc1sc2nc(CSc3nnc(-c4cccs4)o3)[nH]c(=O)c2c1C 9869191 ZUGQLEGFGNFRQG-UHFFFAOYSA-N 376.488 4.005 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4ccccc4)nc3C2)cc1OC 9969147 UVMJUPAJGDWZCJ-INIZCTEOSA-N 389.455 4.459 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11074228 BPOUSKRVGLGKQO-DXRVJIQQSA-N 399.494 4.002 0 40 GIAB O[C@H](CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 12292047 CSTQJPJUMCOHAR-GOSISDBHSA-N 399.840 4.376 0 40 GIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 12372310 WXCNXXJXVZNBOY-GJZGRUSLSA-N 394.393 4.093 0 40 GIAB C[C@H](N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-n2ccnc2)cc1 12560221 YDLTTXRVPYOILR-CVDCTZTESA-N 388.515 4.277 0 40 GIAB Cc1cnc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)cn1 12774974 ULMZAJGKFXHUEN-UHFFFAOYSA-N 378.379 4.103 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)c3cncc(Br)c3)s2)c1 12915244 PQAJQUKLGIAZBH-UHFFFAOYSA-N 388.290 4.452 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 14898407 XYNIYOWYKQDIHM-UHFFFAOYSA-N 396.834 4.451 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](N3CCC(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 15084323 SWOSSXSWZTTXNW-OAQYLSRUSA-N 396.918 4.235 0 40 GIAB O=C1c2ccccc2N[C@@H](c2c(F)c(F)c(F)c(F)c2F)N1C[C@@H]1CCCO1 15503058 KHRSYKYHGFKZLM-NIVTXAMTSA-N 398.331 4.128 0 40 GIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2C(F)(F)F)CC1 16002801 NJXVCCUUMXTPAF-UHFFFAOYSA-N 397.828 4.363 0 40 GIAB CCOC(C(=O)NCc1nc2ccccc2[nH]1)(c1ccccc1)c1ccccc1 16694929 CHCALAWXOXJYIK-UHFFFAOYSA-N 385.467 4.159 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 16729060 DANXYARLJKWGAH-HXUWFJFHSA-N 396.512 4.471 0 40 GIAB O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 17197785 CIOIKMSCYMFJAS-UHFFFAOYSA-N 387.508 4.134 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Br)ccc1Cl 18156140 RUONYLYGTIJOHH-UHFFFAOYSA-N 382.641 4.103 0 40 GIAB Cc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3=O)c2c1 18240776 HHGCDXBWXWVDDD-JOCHJYFZSA-N 389.499 4.064 0 40 GIAB biogenic COc1ccc(N(Cc2cccnc2)C(=O)Cc2ccc3c(c2)C[C@@H](C)O3)cc1 19498066 GDDZKUFAZVFTIV-QGZVFWFLSA-N 388.467 4.190 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccnc3C)[C@@H]3CCCC[C@H]32)cc1OC 19582973 PLDQHPZOMUYTMV-UBBRYJJRSA-N 380.488 4.109 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)N(Cc1ccc(C(C)C)cc1)C1CC1 24377080 LHXLVAKCGSZSFD-UHFFFAOYSA-N 385.529 4.327 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCC2)cc1 27793087 FHFOEMMVJZZRTP-NRFANRHFSA-N 386.923 4.289 0 40 GIAB Cc1nc(-c2ccccc2)ccc1C(=O)NCc1ccc(Cn2ccnc2)cc1 28695403 GRDZUPJZWJZEPM-UHFFFAOYSA-N 382.467 4.232 0 40 GIAB O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCO[C@@H](c2ccc(F)cc2)C1 30041528 AWBWEGFYLBRCMW-LJQANCHMSA-N 386.810 4.348 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 30946076 UIXVSMGUANHGQP-IBGZPJMESA-N 386.923 4.219 0 40 GIAB COC(=O)c1ccc([C@@H](C)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)o1 32825187 KNMPYQYMOCJWRM-SNVBAGLBSA-N 385.247 4.005 0 40 GIAB CCOc1ncccc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 32904155 VKJMQPHHYALFJJ-UHFFFAOYSA-N 376.416 4.377 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cc(OC)ccc2OC)cc1 36358073 OXIHZKOMZBOKDG-QGZVFWFLSA-N 379.416 4.022 0 40 GIAB COc1cc(NC(=O)N[C@@H](C)c2cccc(Br)c2)cc(OC)c1 40097703 NYLMKCVHLSLRLP-NSHDSACASA-N 379.254 4.349 0 40 GIAB O=C(NCCCOCc1ccco1)Nc1ccc(C(=O)N2CCCCCC2)cc1 40152298 FAAVQYJLZPEZRG-UHFFFAOYSA-N 399.491 4.024 0 40 GIAB CSc1cccc2sc(N3CCN(C(=O)Nc4cccs4)CC3)nc12 44224914 XIEXABFUBCDRRQ-UHFFFAOYSA-N 390.559 4.434 0 40 GIAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3cccc4ccccc34)nc2n1 44928834 VSCHBCGNKMJXEQ-UHFFFAOYSA-N 390.468 4.231 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)NCCSC2CCCC2)C[C@@H](C)O1 47809777 OXEBFLWQZXIAJM-IYBDPMFKSA-N 377.554 4.098 0 40 GIAB CSc1nc2ccccc2n1CC(=O)N1CCC(Cc2ccccc2)CC1 51118621 WCRRDLZRMMBYRM-UHFFFAOYSA-N 379.529 4.240 0 40 GIAB Cc1ccsc1CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S 51873753 XEROYYNTGIYGTE-UHFFFAOYSA-N 392.937 4.290 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2Cl)ccc1Cl 58135745 ZLXVWUBOSZAVFO-UHFFFAOYSA-N 388.272 4.279 0 40 GIAB O=C(Nc1ccccc1)N1CCCCC[C@H]1C1CCN(c2ncccn2)CC1 70007244 HOUQFNVHZNFAEV-FQEVSTJZSA-N 379.508 4.170 0 40 GIAB CCOc1cccc(CNC(=O)c2sc(NCCc3ccccc3)nc2C)c1 71326477 DSHHMTIFDPDEAN-UHFFFAOYSA-N 395.528 4.435 0 40 GIAB CC[C@@H](Nc1ncnc2scc(-c3ccc(OC)cc3)c12)c1nc(C)n[nH]1 72310995 BITYCABCRXROQK-OAHLLOKOSA-N 380.477 4.357 0 40 GIAB C[C@@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@H](COc2ccccc2F)C1 72390421 HFOBRZXSJFVXOR-ROUUACIJSA-N 395.478 4.129 0 40 GIAB O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)N1CC(Cc2ccccc2F)C1 79019625 OIGTYLVALARURE-FQEVSTJZSA-N 384.451 4.090 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 85340557 KXGVEGMKQFWNSR-CKTCBNHBSA-N 392.580 4.478 0 40 GIAB biogenic,in-vitro COc1cc(C)ccc1OCC(=O)Nc1c(C)c(C2CC2)nn1-c1ccccc1 95957252 NOBAHMHHJPPUQG-UHFFFAOYSA-N 391.471 4.393 0 40 GIAB Cc1nc(-c2nc(-c3cc(C(=O)NC4CC4)c4ccccn34)cs2)cs1 96154861 QSOGEXLOCHSEKU-UHFFFAOYSA-N 380.498 4.387 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)cc1F 98073039 JEPVIGWCNFZQBO-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cccs1 102088909 KHTGDESOGNSYBT-BETUJISGSA-N 389.860 4.300 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)CCC[C@H]1C 102222097 DTBNOFGAHBPFEY-GJYPPUQNSA-N 375.484 4.122 0 40 GIAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 102748747 QOYHOFGUUCNIKW-XPWALMASSA-N 398.462 4.355 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 102788085 RMCAGPMISDBGBY-KBDQTRBESA-N 381.495 4.112 0 40 GIAB COc1ccccc1C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 107332100 PFEAOGPSDOLYCY-FFZBTMFNSA-N 398.547 4.163 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 216356871 BGSRTLRXOPXVEK-ZRFOIIEFSA-N 392.543 4.435 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 218953084 GJAVURCRLFAKOQ-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222740295 RSRTZBDZGRTQRA-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 222953874 VJNNCOVPVGRPQM-WOJBJXKFSA-N 377.517 4.040 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 223607634 QWGSXLMHGWGXLE-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224055558 UBLRXHXBPCIOCS-QGZVFWFLSA-N 384.495 4.090 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)NCCSC1CCCC1 224176144 UWJRHGFCZKHMKH-UHFFFAOYSA-N 392.746 4.273 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224788841 BKPRHVPHUUKBGA-HSZRJFAPSA-N 392.543 4.485 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225193829 AABMIGNDZWURFC-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB S=C(NCCSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2 225296377 NRCHRPDBNWCAKA-UHFFFAOYSA-N 394.949 4.331 0 40 GIAB CCCOC1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCC(C)CC1 225912577 CMVKLVWRYPCXKU-UHFFFAOYSA-N 378.513 4.119 0 40 GIAB Nc1nnc(-c2ccc(OCc3cccc(Br)c3)c(Cl)c2)o1 226325726 GDFLPYINRWRSEY-UHFFFAOYSA-N 380.629 4.314 0 40 GIAB O=C(Nc1c(F)cccc1F)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 242794601 FBRQXGRKFCQWKH-UHFFFAOYSA-N 378.806 4.109 0 40 GIAB O=C(CN1CCC(c2cccc(Nc3ccccn3)n2)CC1)Nc1ccccc1 257295574 QYYRWBXGVPTLGE-UHFFFAOYSA-N 387.487 4.038 0 40 GIAB COc1ccc(-c2cccc([C@@H]3CN(Cc4cnc(C)s4)CCO3)n2)cc1 257327649 XCETVRQOORIDHC-NRFANRHFSA-N 381.501 4.096 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(OC)c(C)c3OC)N21 260769226 KNQAIXIYGHGFLO-ZMYBRWDISA-N 383.517 4.387 0 40 GIAB COc1cc(Cl)c([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1OC 260774917 OEGBNFGSZGMKFW-CNOZUTPLSA-N 389.908 4.342 0 40 GIAB COc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4ccc(C)s4)C2)OC3)cc1 306138451 RXUDDJMDCVYHNA-JOCHJYFZSA-N 395.528 4.104 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2F)cc1 408548122 PMQMAZBKTKIANB-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC(C)Oc1cccc(C(=O)Nc2ccc(I)cc2F)c1 408623308 SQZPLLBCYCVSJM-UHFFFAOYSA-N 399.203 4.470 0 40 GIAB COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(C)C3=O)o2)cc1Cl 408818014 YZVFUBJANNQWNE-ZSOIEALJSA-N 377.805 4.053 0 40 GIAB CCc1ccc(NCc2cc(I)c(O)c(OC)c2)cc1 409122089 YYSBSWFXCXNJJW-UHFFFAOYSA-N 383.229 4.180 0 40 GIAB O=C(Cc1nsc2ccccc12)N[C@@H]1c2ccccc2CC12CCOCC2 563002340 OZOJJDOYJLRHJT-OAQYLSRUSA-N 378.497 4.049 0 40 GIAB CC(C)c1ccc(CN2CCc3oc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)nc3C2)cc1 585111523 CQNSEEJVPAKUBJ-HDICACEKSA-N 395.547 4.474 0 40 GIAB Cc1ncc2n1CC[C@H](C(=O)Nc1ccccc1N1CCc3sccc3C1)C2 585139987 OYLQTCPTTJWCOV-INIZCTEOSA-N 392.528 4.017 0 40 GIAB Clc1ccc2ncc(-c3cccc(C[C@H]4CCC5(CCNCC5)CO4)n3)n2c1 585263265 UBYCUPIJVSXVOU-GOSISDBHSA-N 396.922 4.141 0 40 GIAB Cc1c(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3cccc(F)c3)[C@@H]2O)oc2ccccc12 585274193 UJDKZNKXKLZYOO-HMXCVIKNSA-N 397.446 4.313 0 40 GIAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)Nc3nn[nH]n3)c2C1 605381057 MCSJYOZCOYSHKL-DSDLTIFZSA-N 396.454 4.123 0 40 GIAB O=S(=O)(NCCCc1cc2ccccc2o1)c1ccccc1OC(F)(F)F 618256183 ONRMIANDPWQSSF-UHFFFAOYSA-N 399.390 4.243 0 40 GIAB COCc1cnc(NC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)s1 654071645 QLAXFISNASNERO-UHFFFAOYSA-N 395.475 4.444 0 40 GIAB NC1(C(=O)N2CCC(OCc3ccc(Cl)c(Cl)c3)CC2)CC2(CCC2)C1 662639099 JALIFFYGRATMEX-UHFFFAOYSA-N 397.346 4.163 0 40 GIAB COc1ccccc1CCN1C(=S)NC2(CCCCC2)[C@@H]2CCCC[C@]21O 783530 DFVZPTIEAIRICM-UGKGYDQZSA-N 388.577 4.010 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1CC 892271 HMVPXJQFPDMWAX-UHFFFAOYSA-N 396.516 4.267 0 40 GIAB COc1ccc(Oc2coc3cc(OCC(=O)OCC(C)C)ccc3c2=O)cc1 942569 RPTYTUZDFNSKNE-UHFFFAOYSA-N 398.411 4.172 0 40 GIAB biogenic CCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 1264656 PXCRLMQNNZUFGT-UHFFFAOYSA-N 385.272 4.225 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)C(F)(F)F)cc2c1 1359612 AEQLSHIDCDELKS-UHFFFAOYSA-N 388.389 4.236 0 40 GIAB CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc1 1514629 XLDBTKAOPAETOV-HXUWFJFHSA-N 386.492 4.369 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)c(Cl)c3)nc(=O)n1CC2 2111818 JRIALYUKVURKRP-UHFFFAOYSA-N 397.862 4.189 0 40 GIAB biogenic CC(C)c1nccc(O[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 2243768 QLJSEOCOMGOYDP-OAHLLOKOSA-N 388.682 4.105 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@H]3C)s2)cc1C 2616668 HDVDAGUZGQSQBD-CQSZACIVSA-N 376.551 4.392 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC[C@H]2C)s1 2621145 QZNUEJNBCISNAL-CYBMUJFWSA-N 392.550 4.174 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl 3232882 BQYPIJZAVKQBTF-QWRGUYRKSA-N 388.689 4.049 0 40 GIAB Cc1ccc(OCCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 3329593 VUHGWDFUQCVMHE-AWEZNQCLSA-N 395.377 4.353 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2c(Cl)cccc2Cl)cc1 3370920 IJLYCQSLGVAIPU-NSHDSACASA-N 380.227 4.380 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(c5ccc(F)cc5)CC4)c23)C1 3408683 ANIRLVGEJPGQDQ-CQSZACIVSA-N 382.508 4.282 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc2c(s1)CCC2 3416751 PJZPHLFOVQVZGF-UHFFFAOYSA-N 379.865 4.003 0 40 GIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N[C@@H](C)CCc1ccccc1 3424728 PHWRHXYAKXZJPI-KRWDZBQOSA-N 394.544 4.114 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCCCC1 3602455 RUBRISYETNXKCF-UHFFFAOYSA-N 378.501 4.039 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc(Cc3ccccc3)cc2)n1 4075732 OGDHKEHTEBYYSF-UHFFFAOYSA-N 380.469 4.092 0 40 GIAB O[C@@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4192510 VWROENVTHCVTHF-HOTGVXAUSA-N 393.314 4.231 0 40 GIAB aggregator Cc1cccc2cc(CN(C(=O)c3ccccc3)C3CCCC3)c3nnnn3c12 4877125 OOWZEAFORDKSPR-UHFFFAOYSA-N 385.471 4.171 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 4916893 MRLKWPZJHKSIAD-NSHDSACASA-N 386.835 4.149 0 40 GIAB C/C=C/c1ccc(OCC(=O)OCc2cc(=O)oc3cc(C)ccc23)c(OC)c1 5207920 ZDSBHHXKIVKMFE-SNAWJCMRSA-N 394.423 4.265 0 40 GIAB CC(=O)c1ccc(OC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 6153175 XSGNBCDVWWXGTG-UHFFFAOYSA-N 376.408 4.453 0 40 GIAB O=C(c1cccs1)c1noc(-c2ccccc2)c1S(=O)(=O)c1ccccc1 6618425 VDVFVXJVTGAHJQ-UHFFFAOYSA-N 395.461 4.467 0 40 GIAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)cs2)c1 6681120 ZDZJMCQOGAFIQA-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(Cl)cc1 6885820 IFXNHJLPZQNMOX-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1cccs1 7310045 WMROWCFOZSYHHR-ZDUSSCGKSA-N 377.409 4.173 0 40 GIAB Cc1c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)oc2ccc(F)cc12 7450050 GOTDBHXPMZJIMU-UHFFFAOYSA-N 386.467 4.135 0 40 GIAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 7928380 MPIHPPPFUSMKDF-OCCSQVGLSA-N 377.271 4.224 0 40 GIAB O=C(Nc1ccc(Br)cn1)c1ccc(C(=O)c2ccccc2)cc1 7989554 IEBNKCNLABAPJK-UHFFFAOYSA-N 381.229 4.327 0 40 GIAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCCN(C)CC4)c23)C1 8178100 LKIOUPXZXPXHSY-HNNXBMFYSA-N 393.560 4.020 0 40 GIAB C[C@@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc2c(c1)OCCO2 8193588 FHQSROSCGHJHNF-MRXNPFEDSA-N 399.450 4.288 0 40 GIAB Cc1oc2cc(OCC(=O)NC3CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 9051443 LNTYHFNGNDEIJE-UHFFFAOYSA-N 383.831 4.079 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21 9137238 TXIFUFZXLIDLAJ-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 9515852 KUJAVERKBPWLPS-UHFFFAOYSA-N 385.552 4.290 0 40 GIAB CC(=O)NCCC(=O)N(Cc1ccccc1)c1nc2c(C(C)C)cccc2s1 9533973 QASYMPVAXVZLJQ-UHFFFAOYSA-N 395.528 4.479 0 40 GIAB C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N1CCCC1 9548596 UYXCSPLQBQAHGR-HNNXBMFYSA-N 378.501 4.476 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CN2CCCCC2)cc1 10100617 XJCVDASJFYFIBV-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCc1cc2ccccc2nc1Cl 10551075 LQWDLBYZVPVMBA-UHFFFAOYSA-N 377.227 4.489 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NCc1cc(=O)n2c(C)csc2n1 11623762 ARMYBOMICSXJBM-UHFFFAOYSA-N 397.422 4.484 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(CCC3CCCC3)n[nH]2)cc1 12104527 GOWCDXZDSFZPQN-CQSZACIVSA-N 386.521 4.249 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1cccc(Cl)c1Cl 12514884 DKUQKMCKTIDPMA-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB COc1ccc(-n2c(SCC(=O)N[C@H](C)C(C)C)nc3ccccc32)cc1 12546313 ZFVBJDXJUVWXEL-OAHLLOKOSA-N 383.517 4.287 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1 12765026 XSYSSHNFDPGYKO-SDNWHVSQSA-N 398.528 4.176 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1C 12976426 LGCPEGAYTSZPGQ-ZNKOEICNSA-N 380.532 4.449 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H](Sc1ncnc2nc[nH]c12)c1ccccc1 13572698 FRYPTXPGJHXUPR-INIZCTEOSA-N 395.875 4.478 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Cc3ccccc3)cc2)C[C@H]1C(=O)O 14632509 LYKRFPCRKZIUAR-PMACEKPBSA-N 397.471 4.119 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccccc1SCC(=O)N1CCCC1 14665040 YMNSVICBVBJMSF-UHFFFAOYSA-N 380.513 4.142 0 40 GIAB COc1ccccc1OCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 15696318 ZEFHMNDQXZZHMR-OAHLLOKOSA-N 382.485 4.090 0 40 GIAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(O)c(OCC)c1 16751675 YOBCLBCFGKAPEB-HXUWFJFHSA-N 393.439 4.243 0 40 GIAB CCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 16757421 RDBVOZXNLDDMFL-UHFFFAOYSA-N 397.287 4.169 0 40 GIAB O=C(Nc1ccccc1F)C1CCN(C(=O)c2cccc3ccccc23)CC1 16884559 AVHAVUIYHFFTAN-UHFFFAOYSA-N 376.431 4.470 0 40 GIAB CC1(C)CC(=O)C(C(c2ccccc2F)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 17992268 FJIVKPZLEXKUAB-UHFFFAOYSA-N 386.463 4.058 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@H]2CCCN(CCc3ccccc3)C2)no1 19371277 RHXQXFAGCMCTCP-IBGZPJMESA-N 381.520 4.159 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1cc(C(=O)c2ccc(F)cc2)c2ccncc21 19496243 WMMTXJZYFANOSN-FOIQADDNSA-N 393.462 4.101 0 40 GIAB CCCC(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19501264 UKGQYHCJELMLQX-QLFBSQMISA-N 382.499 4.210 0 40 GIAB CCOc1ccc(CCC(=O)N2CCC(c3cc4ncc(C)nc4[nH]3)CC2)cc1 19533090 UNOBSBPGNQEBOZ-UHFFFAOYSA-N 392.503 4.004 0 40 GIAB Cc1ccc2nc(C)cc(OCC(=O)NCCc3nc(C(C)(C)C)cs3)c2c1 19661041 LAWXQDZQAFBIGN-UHFFFAOYSA-N 397.544 4.343 0 40 GIAB CCCC[C@](O)(c1ccc(OC)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20440754 RZLQUASGHIXFJM-ZEQRLZLVSA-N 383.532 4.189 0 40 GIAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(F)cc2)c(C)c(C)n1CC(C)C 20734837 WONOSCWMZIAQES-UHFFFAOYSA-N 394.512 4.471 0 40 GIAB Cc1nc(COc2ccc(C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)cc2)no1 23507400 VERDHJNQHXONGO-LBPRGKRZSA-N 387.386 4.068 0 40 GIAB O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1ccc(-n2ccnc2)nc1 24682682 OYMMJHLDHNBHPR-UHFFFAOYSA-N 388.402 4.129 0 40 GIAB CC(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)s1 24928463 HJDAZSQDUGVNQF-HNNXBMFYSA-N 376.547 4.215 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]1c1ccncc1 25247606 MHRFRCRMAMNUBN-KRWDZBQOSA-N 382.851 4.081 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCC([C@@H](O)c3ccccc3)CC2)n1 26120240 FZEZBHWGXCEXCZ-QFIPXVFZSA-N 393.487 4.081 0 40 GIAB O=C(CCc1ccccc1)Nc1cnn(Cc2ccc(Br)cc2)c1 28230980 OVJZJPKXOQMXCH-UHFFFAOYSA-N 384.277 4.265 0 40 GIAB Cc1cnc2c(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cccc2c1 29352395 HPRHVDDIXYDLLL-UHFFFAOYSA-N 380.391 4.041 0 40 GIAB Fc1ccccc1-c1ccc(CNCc2ccc(N3CCOCC3)nc2)s1 30636509 QVMHZYHMZUUHCX-UHFFFAOYSA-N 383.492 4.076 0 40 GIAB COc1ccc(CCNC(=O)CCc2cccc(Cl)c2Cl)cc1OC 32924068 MGIKAXPPAMYKCO-UHFFFAOYSA-N 382.287 4.302 0 40 GIAB O=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1C(=O)c1ccccc1 32942975 LMAVICLQNXZLQM-FOCLMDBBSA-N 385.419 4.113 0 40 GIAB Cc1ccc2nc(-c3cc4cccc(C)c4[nH]c3=O)c(NC[C@H]3CCCO3)n2c1 35312115 UVVDFUKZZNNZBG-QGZVFWFLSA-N 388.471 4.051 0 40 GIAB COc1cc(NC(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc(OC)c1OC 36709352 LZDPMGZFFUGRLS-UHFFFAOYSA-N 397.456 4.384 0 40 GIAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccsc1 36785784 MSUSAXYSKXAHNZ-SFHVURJKSA-N 399.541 4.063 0 40 GIAB Cn1cccc1[C@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)N1CCCC1 38489749 KCSOJZYTQTWUNX-KRWDZBQOSA-N 380.414 4.003 0 40 GIAB CCCCCn1ccc2nc3nc(C)nn3c(-c3ccc(Cl)cc3)c2c1=O 38828859 USERVDRPXVXKBE-UHFFFAOYSA-N 381.867 4.258 0 40 GIAB CCc1nn2c(ncc3c(=O)n(CCC(C)C)ccc32)c1-c1ccc(F)cc1 40396708 ROBYJUNOFKDREX-UHFFFAOYSA-N 378.451 4.459 0 40 GIAB COc1ccc2cc(CNC(=O)COc3ccc(CCC(C)=O)cc3)ccc2c1 42088824 JNXPJXPMPDAIAD-UHFFFAOYSA-N 391.467 4.065 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)N1CCCC1 44847813 UGFJPCOCEYOTJJ-FQEVSTJZSA-N 380.488 4.336 0 40 GIAB Cc1cc(N2CCSCC2)ccc1NC(=O)c1cnn(-c2ccccc2)c1C 50494537 TZCBKHFLESLTTE-UHFFFAOYSA-N 392.528 4.295 0 40 GIAB CCN(Cc1ccccc1)[C@H](c1ccc(OC)cc1)c1nnnn1C(C)(C)C 57710496 ISUFFXMDKRJXNP-HXUWFJFHSA-N 379.508 4.048 0 40 GIAB CCSc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccc(Cl)cc2)cn1 58006162 ISJZLDINFSXKOM-MRXNPFEDSA-N 377.897 4.053 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1ccc(CSCc2ccccc2)cc1 59960918 PHURRLYCPWRKIN-UHFFFAOYSA-N 376.481 4.471 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cc(O)c(OCc3ccccc3Cl)cn2)cc1 61720262 FANOQHJMEQLOQB-UHFFFAOYSA-N 396.830 4.475 0 40 GIAB CC(C)[C@H]1Nc2ccccc2C(=O)N1CCCC(=O)Nc1ccc2cc[nH]c2c1 62001519 HJRNKWURNTVKHO-QFIPXVFZSA-N 390.487 4.437 0 40 GIAB biogenic CC(C)c1nccn1CC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1 62130058 IVPASWSIHSSIQT-UHFFFAOYSA-N 378.476 4.214 0 40 GIAB CC(C)c1ncc(Cl)c(C(=O)NCc2ccccc2CN2CCCCC2)n1 65554369 LIWBIEFVRUKLGY-UHFFFAOYSA-N 386.927 4.169 0 40 GIAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1 72214358 LRADAKDGZWGUIO-UHFFFAOYSA-N 393.484 4.306 0 40 GIAB O=C(Cc1ccc(NC(=O)C2CC2)cc1)NC1CCC(c2ccccc2)CC1 79494354 PBFWNHLPJUCEGG-UHFFFAOYSA-N 376.500 4.420 0 40 GIAB CCOc1ccccc1-c1noc([C@H]2CC(=O)N(c3c(C)cccc3C)C2)n1 90558891 XAPFZPCXDPOJFJ-INIZCTEOSA-N 377.444 4.273 0 40 GIAB CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(c2ccccc2)CC1 95475309 RZVDCCXJCIHIEY-FQEVSTJZSA-N 398.576 4.033 0 40 GIAB CC(C)CNC(=O)C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053505 VOFYJOWDOPTSLX-IBGZPJMESA-N 396.531 4.343 0 40 GIAB Cc1ccc(Cc2sc(NC(=O)[C@@H]3CCCN3c3nccs3)nc2C)cc1 96998867 GAXQAVCFBVQECV-INIZCTEOSA-N 398.557 4.415 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C(=O)N2CCCC[C@@H]21 97161423 PRHVDJBBTBYJBF-LJQANCHMSA-N 383.879 4.384 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1 101223533 DUBQVPVRLLLWOE-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)nc1-c1ccc(Cl)cc1 102206835 WLZBORNRLWNINM-VIRABCJISA-N 388.876 4.233 0 40 GIAB O=C(Nc1cccnc1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 102437172 OWHZMCRQXIVTPQ-CQSZACIVSA-N 383.839 4.197 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 222390142 AVNWNLURFACCCH-IBGZPJMESA-N 380.532 4.214 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccccc1C(C)C 222815070 WAWLOXCJVWZMQQ-UHFFFAOYSA-N 385.489 4.349 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1cccnc1 222957604 XCLRTNOWMQMTID-SFTDATJTSA-N 391.544 4.348 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222973760 MAOZYWCQGAXFOP-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB C[C@H]1Cc2cc(Br)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 222985194 AANFXENUBZRVHA-JTQLQIEISA-N 386.698 4.242 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223706433 UOWWSPJCGGXUEC-UWJYYQICSA-N 384.495 4.090 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224128494 MJBZYXULRIFBDX-JOCHJYFZSA-N 380.532 4.125 0 40 GIAB Cc1ccccc1OCCNC(=O)C1CCN(Cc2ccccc2Cl)CC1 224532678 JPWOJXRWWUCCBK-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c1 224826904 FDIXEHFOFOBQDK-UXHICEINSA-N 395.484 4.177 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225535121 BLZCYWNJOKFUSV-SNVBAGLBSA-N 377.828 4.404 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 225699717 SWBUWXGXBSWZPV-FQEVSTJZSA-N 384.545 4.111 0 40 GIAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1 225824680 PJASZPSJGAXDAB-NRFANRHFSA-N 379.497 4.432 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCCCCC1 225852372 YXLKFABUGUBZTE-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB COc1ccc(C2(NC(=S)Nc3ccc4c(c3)OCCO4)CCCC2)cc1 225857757 SBXPFOHOWKPRNI-UHFFFAOYSA-N 384.501 4.222 0 40 GIAB COC(=O)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 247812695 DKVCGRDGJJVTFO-GAMLAWPCSA-N 377.440 4.468 0 40 GIAB O=C(Cc1cccnc1)N1CC[C@@H](Nc2ccccc2)[C@@H](Cc2ccccc2)C1 257202293 ALEHJVLZPMWSSI-LADGPHEKSA-N 385.511 4.196 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc[nH]n2)cc1NCc1cccnc1 257214825 CNOCFWAOLRUDKU-OAQYLSRUSA-N 375.476 4.093 0 40 GIAB O=C(c1ccc(O)nc1)N1CCCC[C@H]1c1ccc(Cc2ccc(F)cc2)nc1 257252078 JTLHGSIJJAQOTQ-NRFANRHFSA-N 391.446 4.280 0 40 GIAB Cc1nccc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)n1 257271883 NAEFWLOYXWUOFP-RBBKRZOGSA-N 393.531 4.316 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCCN1Cc1cccs1 257273278 NFYDBZVRNGKMLL-FQEVSTJZSA-N 394.544 4.471 0 40 GIAB C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[C@H]1C[C@H]2CC[C@H]1C2 257366831 RCPWLCBVWVVWJW-BTIJMSMZSA-N 396.457 4.135 0 40 GIAB CC(C)C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 408624072 AWTNHEOPVWKLOS-UHFFFAOYSA-N 381.457 4.154 0 40 GIAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccccc2)c1 408696919 GFQXGAWDABVYJM-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)c2ccc(OC(C)C)cc2)c2cccs2)n1 575610103 KEMQLZJHIWTUQT-LJQANCHMSA-N 383.517 4.368 0 40 GIAB O=C(NCc1nccnc1-c1cccs1)c1ccc(Oc2nccs2)cc1 575619425 FSWWTYTUXBKSQY-UHFFFAOYSA-N 394.481 4.384 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CC1 585288235 ZBAPCSCHHPKZJX-JLMWRMLUSA-N 395.971 4.387 0 40 GIAB Cc1cccc(N2C[C@H](c3nc([C@H]4CCc5ccccc5C4)no3)CC2=O)c1C 680770156 PKMHSBOBVMZVLA-VQTJNVASSA-N 387.483 4.479 0 40 GIAB Cc1ccc(Oc2ccc(Cl)cc2CNc2cc(C(N)=O)ncn2)cc1C 1652174116 IWGVRVRHBHFPSI-UHFFFAOYSA-N 382.851 4.250 0 40 GIAB O=C(NC[C@H](O)c1cc(-c2ccco2)cs1)c1ccc(OC(F)(F)F)cc1 1775968984 QUQJAMNTWIRECF-AWEZNQCLSA-N 397.374 4.370 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCCC1 647053 ZFTPGVLLVDUZQO-HZPDHXFCSA-N 378.398 4.170 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3ccccc3n2)cc1C 648591 YJRIFMCGKDZTHV-UHFFFAOYSA-N 384.483 4.491 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1 901952 MPBDBCBCLPJLDY-NSHDSACASA-N 385.411 4.249 0 40 GIAB CC(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(C)c4)n3)ccc21 1365506 HNGGDTYXAYQAOR-UHFFFAOYSA-N 377.469 4.280 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(Cl)c4)ccc1c23 1448652 FZLZNNBSSFSBPS-UHFFFAOYSA-N 386.860 4.274 0 40 GIAB COc1cc2c(cc1OC)-c1cc(Nc3cc(Cl)ccc3C)nc(=O)n1CC2 2108440 UPXPHGNNBSDLDP-UHFFFAOYSA-N 397.862 4.189 0 40 GIAB biogenic CCOc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1 2270809 JOHXJXIIRUJFCI-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB CCCC(=O)Cc1cc2cc(Br)cc(Br)c2oc1=O 2297619 NNIGTYLRLPNDMV-UHFFFAOYSA-N 388.055 4.230 0 40 GIAB CCN(CC)[C@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccccc1 2500445 NPKQMNSCEOXHMN-VXKWHMMOSA-N 380.513 4.256 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 3305009 LZGGMKUZTBKRQS-AWEZNQCLSA-N 392.550 4.174 0 40 GIAB Cc1nc(SCC(=O)N(C)C2CCCCC2)c2c3c(sc2n1)CCC3 3343745 PGWXKSIMZPUMHS-UHFFFAOYSA-N 375.563 4.372 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccccc1 3488549 JCNOTUAYPQXYON-UHFFFAOYSA-N 391.423 4.070 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCc2csc(-c3ccccc3)n2)c(C)c1 4166864 IRXMKXOOTGTPEX-UHFFFAOYSA-N 386.542 4.256 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NCc2ccco2)c1 4247272 HXUZAVYSBYPLNO-INIZCTEOSA-N 378.428 4.384 0 40 GIAB CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccs1 4516482 PLXDTDUEYLPSIM-KBPBESRZSA-N 398.557 4.485 0 40 GIAB CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1 4571324 MIZTUAPMVLLWBI-QFIPXVFZSA-N 399.560 4.403 0 40 GIAB Cc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(F)cc3)n3ccccc23)cc1 4585215 UREHZJFWONDGNA-UHFFFAOYSA-N 387.414 4.452 0 40 GIAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccccc3)n3ccccc23)cc1 4585230 ZBDDRZHQGZGLLJ-UHFFFAOYSA-N 385.423 4.013 0 40 GIAB O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1cccc(Br)c1 4676736 UXECYCAKHFQVJJ-ZROIWOOFSA-N 375.247 4.081 0 40 GIAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl 4735643 HLYZNGZNJHGZSU-LJQANCHMSA-N 397.862 4.168 0 40 GIAB CSc1ccc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1 5305549 OTTXLNFUWZGDOE-INIZCTEOSA-N 385.872 4.393 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1 5324829 RCPPFCUTMAFLMK-NSHDSACASA-N 391.855 4.499 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2ccco2)n1N 5335525 OCRAKJCUYWKZSF-UHFFFAOYSA-N 399.520 4.230 0 40 GIAB CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 5985390 HMBNPSDQCXWADM-HNNXBMFYSA-N 382.504 4.069 0 40 GIAB O=C(COC(=O)/C=C/c1nc2ccccc2s1)N[C@H]1CCCc2ccccc21 6165644 OSENVIIGUYISTR-UJGDBWEASA-N 392.480 4.047 0 40 GIAB CC[C@@H](CCNC(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1 6554926 LINSMRZNUGPRKT-KRWDZBQOSA-N 379.287 4.322 0 40 GIAB COc1cccc(/C=C(/C(=O)OCC(=O)N2CCCC[C@@H]2C)c2ccccc2)c1 6587558 BVZCYHMDTODSKW-RMDTYCCRSA-N 393.483 4.180 0 40 GIAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)COc2ccc(Cl)cc21 6757351 BJKJGNSHTPODNF-VIFPVBQESA-N 399.661 4.399 0 40 GIAB O=C(CSc1nnc(C2CC2)o1)c1ccc(NC(=O)c2ccccc2)cc1 7290015 JAZMLKADJNCTOO-UHFFFAOYSA-N 379.441 4.174 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O 7872132 NFEGPKFFUUOMDL-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Cl)cc1F 7927270 MQPSKTAAZLUUDU-CQSZACIVSA-N 382.888 4.160 0 40 GIAB O=C(Cc1noc2ccccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 8093819 KNZBBWKYZXQLBM-CQSZACIVSA-N 377.469 4.386 0 40 GIAB COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cccc(C)c1C 8132536 LNWLFJJRRRECNN-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 8480165 BVRAGFCFVRBQHZ-QGZVFWFLSA-N 384.476 4.020 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1 9665602 OIKMQXZWHCVPMJ-UHFFFAOYSA-N 396.516 4.018 0 40 GIAB Cc1cccc(NC(=S)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 10846576 KUXBKDIHCWGUAM-UHFFFAOYSA-N 396.512 4.058 0 40 GIAB COC(=O)c1ccc(C(=O)Nc2cc(-c3ccccc3)sc2C(=O)OC)cc1 11612211 BEYJZDUBDTWWJZ-UHFFFAOYSA-N 395.436 4.241 0 40 GIAB Cc1sc(-c2ccccc2F)nc1C(=O)Nc1ccc(Cn2cncn2)cc1 11691898 ZJQYKQRWWWDTDN-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB Cc1cc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)ccc1N1CCCC1=O 11746693 KHXCAITZSJQIIC-UHFFFAOYSA-N 391.471 4.434 0 40 GIAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)C3CCCCC3)ccc21 12180347 PBXOGTQFNISJAW-UHFFFAOYSA-N 398.528 4.354 0 40 GIAB Cc1nn([C@H](C)CC(=O)N2CCc3onc(-c4ccccc4F)c3C2)c(C)c1C 12290787 XAGDRGRLGARKJA-CYBMUJFWSA-N 396.466 4.138 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccccn1 12522285 WVNCJYKEGHZNPT-GOSISDBHSA-N 379.847 4.235 0 40 GIAB Cc1cccc(C)c1OCCn1c(CNC(=O)c2ccco2)nc2ccccc21 12539345 RCLXFCLOIPGUKL-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)c1cn(C)c2ccccc12 12564214 LTEPQNPEOKQQBB-UHFFFAOYSA-N 387.277 4.222 0 40 GIAB COc1ccccc1-c1cc(CN2CCN(c3cccc(Cl)c3)CC2)on1 12590969 XPLDWMNFWRKCTG-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB Cn1c(SCCC(=O)O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 12786814 GOQDXKNRGOFRQF-LBPRGKRZSA-N 379.551 4.261 0 40 GIAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@](=O)CCOc1ccc(F)cc1 12860005 XKLISPFBONRZNV-QZXCRCNTSA-N 391.508 4.278 0 40 GIAB c1ccc(Cc2nn3c(-c4ccc5c(c4)OCO5)nnc3c3ccccc23)cc1 13688239 KWWCHNSTQVHFHA-UHFFFAOYSA-N 380.407 4.264 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1 15600230 VHKOGKIKRIEKHE-CHHNCHTKSA-N 385.847 4.454 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCC1CCCCC1 16849066 GVOWAEXMPYZRNL-UHFFFAOYSA-N 386.521 4.416 0 40 GIAB Cc1ccc([C@H](NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)c2cccnc2)cc1 19136547 PBQZXFWBFBVCPK-AOMKIAJQSA-N 376.504 4.054 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19501035 XKMMIWXOJXEHON-JOCHJYFZSA-N 384.545 4.065 0 40 GIAB COC(=O)c1ccc(COC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1 19605657 HWVPZFLIEYQIQN-KRWDZBQOSA-N 386.469 4.101 0 40 GIAB c1ccc(CN2CC[C@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 22586521 JRYSXBLVKOMTKC-DQEYMECFSA-N 377.576 4.120 0 40 GIAB O=C(CCc1ccc(-c2ccccc2F)o1)NCCc1cn2ccccc2n1 22832775 VKWZVLDXXZKHQU-UHFFFAOYSA-N 377.419 4.025 0 40 GIAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)C1(C)C 25921119 LZEFDKPKQUCAEF-NQIIRXRSSA-N 397.515 4.118 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccn(COc2ccccc2Cl)n1 27972543 IKVVLXQXWMBHMD-GOSISDBHSA-N 381.863 4.380 0 40 GIAB CC1CCN([C@H](CNC(=O)COc2ccc(Cl)cc2)c2cccs2)CC1 28291514 KWDUIQVNZPRQGO-GOSISDBHSA-N 392.952 4.370 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 29812576 SPGJQFRPQNVLFF-UHFFFAOYSA-N 396.450 4.251 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc4cc[nH]c4c3)c(Cl)cc12 32104390 PQUJGVPPDKNLQG-UHFFFAOYSA-N 382.803 4.254 0 40 GIAB C[C@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1nc2ccccc2[nH]1 32741013 AABVJXFESHRFGN-ZDUSSCGKSA-N 380.448 4.401 0 40 GIAB O=C(NCCCCCc1nc(-c2cccs2)no1)c1cc(Cl)ccc1O 32845493 CVVRQCLVTGDIDQ-UHFFFAOYSA-N 391.880 4.300 0 40 GIAB COc1ccc(CNC(=O)Nc2ccccc2NC(=O)c2ccccc2F)cc1 36709633 WFUDCCHZGVOYFU-UHFFFAOYSA-N 393.418 4.408 0 40 GIAB CCOC(=O)c1ccc2c(c1)nc(SCc1nc(CC(C)C)no1)n2CC 37143211 XUPBZUWOIWZVQY-UHFFFAOYSA-N 388.493 4.107 0 40 GIAB CC(C)[C@@H](C)N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 37404162 JJDLSOCNYGDQTH-MRVPVSSYSA-N 389.142 4.421 0 40 GIAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)Nc1ccc(F)cc1 38486516 FAGZGMAOVHJSOA-UHFFFAOYSA-N 397.406 4.042 0 40 GIAB Cc1ccc2c(NC(=O)Cc3csc(NC(=O)C4CCCC4)n3)cccc2n1 38575690 LUZHIVHWTNLCHU-UHFFFAOYSA-N 394.500 4.310 0 40 GIAB O=c1c(-c2nc(-c3ccccc3Br)no2)c[nH]c2ccc(F)cc12 38654189 IHIBBDBUABOAAQ-UHFFFAOYSA-N 386.180 4.147 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCCN(C(=O)c2cccs2)C1 40058211 YIGCKWARMXQGAJ-CYBMUJFWSA-N 397.327 4.224 0 40 GIAB Cc1nc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)sc1C 40073690 FVUGCLFXRVQECH-CQSZACIVSA-N 398.315 4.310 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)Nc1cc2c(cc1Br)OCCO2 40103735 JFPCDDNGRUXVLP-UHFFFAOYSA-N 395.228 4.023 0 40 GIAB O=C(c1cc2occc2n1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 40283626 IOEQWXCAKTYLNW-UHFFFAOYSA-N 399.494 4.241 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1cccc(F)c1 40413721 UBIOSFAGRUYHJT-VIFPVBQESA-N 392.677 4.281 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)c2ccc(OC(C)C)nc2)cc1 44626017 VWMFKYWTUKQPJL-MRXNPFEDSA-N 398.507 4.234 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44874745 FHKIFOVQNFPXDI-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccco2)c1 45987678 GOUUIZXJRDKHKS-QAPCUYQASA-N 385.464 4.249 0 40 GIAB c1cc2c(cc1Cc1nn3c(CN4CCCCCC4)nnc3s1)CCCC2 49547816 PLTNLCJMDXYTIK-UHFFFAOYSA-N 381.549 4.031 0 40 GIAB CC(=O)N1CCCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1 58378320 YLRQVVMDACICBO-UHFFFAOYSA-N 390.405 4.067 0 40 GIAB CC(C)N(Cc1ccccc1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 59421087 RKQXXRPBRIVNJR-UHFFFAOYSA-N 375.398 4.092 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(C)c(C)c3)C2=O)c1 59457333 QXGCKDDFIYJBNB-YBFXNURJSA-N 398.484 4.427 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCC[C@H]1CNC(=O)OC(C)(C)C 60195319 ZBNBANUJOGWVBT-ZBFHGGJFSA-N 396.915 4.013 0 40 GIAB CCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(OC)cc1OC)C3 61997633 LKNPGWIKQNJFQX-UHFFFAOYSA-N 395.455 4.115 0 40 GIAB biogenic COc1cccc(CNC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)c1 67257229 ICFVJLYVSYMUPV-UHFFFAOYSA-N 397.475 4.008 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 69009363 TULZKYJOQQTFRQ-GFCCVEGCSA-N 398.812 4.136 0 40 GIAB O=C(COC1CCCCC1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 70037597 KXWHNLDWSUHQMZ-OAQYLSRUSA-N 395.478 4.382 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)ccc4Cl)oc3c2)C1 70461386 XZSUOEFFUGHXQU-SECBINFHSA-N 391.210 4.239 0 40 GIAB COc1ccc(-n2c(CN3CCC[C@H](c4ccn[nH]4)C3)nc3ccccc32)cc1 71813615 AYSZDQWQKTUUIQ-KRWDZBQOSA-N 387.487 4.137 0 40 GIAB COc1ccccc1OCCc1cc([C@@H]2CCN(Cc3ccc(F)cc3)C2)n[nH]1 72371209 COINSKNOAXSZFE-GOSISDBHSA-N 395.478 4.168 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3cccc(F)c3)c2)CCCN(C(=O)CC)C1 72391559 SFSDIDOMKPNZDM-XMMPIXPASA-N 396.506 4.190 0 40 GIAB COc1ccc(CNC(=O)N2C[C@H]3CCCC[C@@]32c2ccccc2)cc1OC 83960263 RFNREVKYJNTLFD-AUSIDOKSSA-N 380.488 4.315 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2ccc(O)c(Cl)c2)S1 95480304 PZAAIAUIYWPBAE-HNNXBMFYSA-N 379.869 4.185 0 40 GIAB Cc1ccsc1CN(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95951170 NLADHUGVAFVGMP-UHFFFAOYSA-N 381.379 4.398 0 40 GIAB CC(C)C[C@H]1COCCN1C(=O)Nc1cc(F)c(Br)cc1F 95973461 MJLZZBQQFFMGJN-JTQLQIEISA-N 377.229 4.006 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Cl)cc1 96191280 ZMJQKDSPRRZLJD-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB CC[C@@](Br)(C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)CC 96518728 UPSRNLRVOYOLQO-LBPRGKRZSA-N 388.110 4.112 0 40 GIAB CCCC/N=c1/sc(C(=O)Nc2ccc(Cl)cc2)cc(=O)n1CCCC 100163125 CHHQIEIADXJKLJ-XUTLUUPISA-N 393.940 4.316 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 102624710 XVNKCNDJJDNSNE-ZCLUNYJNSA-N 389.451 4.058 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1 149398732 YSQCWVNRNWVRPY-UHFFFAOYSA-N 397.434 4.386 0 40 GIAB Cc1ccc(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1C 215695605 DGKIUAKXBLFIPO-UHFFFAOYSA-N 383.513 4.375 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1cccnc1 222598265 JOLBTLIYHUYHCJ-ONGXBYRLSA-N 389.528 4.473 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223842469 BEOVNYGBKNYIID-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1OC 224396401 DGPRGTDOZNKAPP-INIZCTEOSA-N 383.488 4.009 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225117173 LYWIDDFIDRIVJX-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 225200210 ZIAQRUCXTJRRRX-IBGZPJMESA-N 398.522 4.319 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225585936 FSOFJIKGWKQQIF-GCJKJVERSA-N 398.522 4.399 0 40 GIAB Fc1ccccc1CSCCCNC(=S)Nc1ccc2c(c1)OCO2 225612016 XVOGDAQZYZOSLK-UHFFFAOYSA-N 378.494 4.164 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)COc2ccc(C)cc2)c1 225642009 KOTCZRDRRMNNLS-ZDUSSCGKSA-N 392.908 4.189 0 40 GIAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Cl)cc1O 260775160 POXDYZYAWZCDCW-HWOJHCLVSA-N 389.908 4.429 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1 408707040 GLQGBNCGEAZVRN-AOCRQIFASA-N 386.536 4.159 0 40 GIAB COc1ccc(Nc2nc(C(=O)N3CCc4c(cccc4OC)C3)cs2)cc1 541167609 WCAOCGJQTHJLTP-UHFFFAOYSA-N 395.484 4.102 0 40 GIAB O=C(NCc1ccc2c(n1)CCCC2)N1CC2(CCOCC2)[C@@H]1c1ccccc1 580294536 CNYMMXCVBBEFQI-QFIPXVFZSA-N 391.515 4.024 0 40 GIAB CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)N3CCCC(F)(F)CC3)cc21 585123661 XLHBJFJQKVGVKS-UHFFFAOYSA-N 395.450 4.111 0 40 GIAB c1ccc(Nc2cccc(C3CCN(Cc4nc5ccccc5[nH]4)CC3)n2)nc1 585263367 XFQMQSPAUCCDJG-UHFFFAOYSA-N 384.487 4.476 0 40 GIAB O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1cccc(CN2CCCC2)c1 1260032268 QNUHGRNGEPZGHL-UHFFFAOYSA-N 398.450 4.243 0 40 GIAB CCc1noc(C)c1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615159494 VJOGBZHJRHAQDI-BEFAXECRSA-N 385.483 4.204 0 40 GIAB C[C@@H](Sc1nccn1Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 1656062357 WQNXZDYAIBYVNU-HZPDHXFCSA-N 383.492 4.429 0 40 GIAB CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C 1772714757 QVPSERVPTHAKHK-UHFFFAOYSA-N 396.487 4.392 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1c(F)cc(Br)cc1C2=O 1857794668 GMDCLEDKVIXNNO-UHFFFAOYSA-N 398.272 4.344 0 40 GIAB O=c1c2ccc(F)cc2ncn1CC1CCN(Cc2ccc(Cl)cc2)CC1 1889040931 PNIVZGNFTANVOE-UHFFFAOYSA-N 385.870 4.101 0 40 GIAB COc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)C[C@H]2C)c1 641426 RQNNYRNDVAMSBX-OAHLLOKOSA-N 394.544 4.294 0 40 GIAB COc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=S)N23)cc1 719862 NLCQAOVASXRPLR-RDJZCZTQSA-N 390.917 4.096 0 40 GIAB COc1cc([C@@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc(OC)c1OC 818062 LNDXIPANYGNGQS-JOCHJYFZSA-N 379.460 4.474 0 40 GIAB CC(C)OC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)OC(C)C 825866 ZKNJBXCQPISYDC-UJKMTWAASA-N 378.468 4.413 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1C 894688 IIMROFQRQSNYCJ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COc1ccccc1NCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 949891 KSHIWOYVPHEFAS-UHFFFAOYSA-N 387.892 4.447 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3nc(C)c(Br)cc3[nH]2)cc1 2450510 SQIAXKGWECSXCI-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ncc(Cl)cc1Cl 3257164 RRSYKYCCISHEGO-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CCCn1nc(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2c1=O 3387927 HJQNGTXLEKGZDM-UHFFFAOYSA-N 376.243 4.366 0 40 GIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(CO)cc1 3520580 NTUBDAPJAOOSBZ-UHFFFAOYSA-N 391.448 4.165 0 40 GIAB O=c1oc2cc(OS(=O)(=O)c3ccccc3)ccc2cc1-c1ccccc1 4340357 AZXDWQIULSHSDK-UHFFFAOYSA-N 378.405 4.228 0 40 GIAB biogenic C[C@H]1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1 4496841 RJSOFICCCLJKCU-NSHDSACASA-N 392.521 4.232 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccc1OC 4977127 BXKPZVNPBXFOFU-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccccc1-c1ccccc1 5253502 SFMMNSMKEIBGKH-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NCc1ccccc1 5267024 IJWAXXRGJUELCK-UHFFFAOYSA-N 377.513 4.160 0 40 GIAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 5810349 JAXBQUQVVIQXKV-YCRREMRBSA-N 390.314 4.397 0 40 GIAB N#C/C(=C\c1cc(Br)ccc1O)C(=O)Nc1cccc(Cl)c1 5816407 JVZQUUXNPVGIGA-IZZDOVSWSA-N 377.625 4.354 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)[C@@H]1C 6046716 DTBNOFGAHBPFEY-MDZRGWNJSA-N 375.484 4.122 0 40 GIAB Cc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)Nc2ccc4c(c2)CCC4)CS3)cc1 6625749 JFGFLXINNYAKLZ-OFNKIYASSA-N 392.524 4.013 0 40 GIAB COCCCNC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1-c1ccccc1 6729218 AGAGOENRFDZJFE-UHFFFAOYSA-N 395.528 4.297 0 40 GIAB CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1 6737725 UNCZUEUPSJKHGB-UHFFFAOYSA-N 391.500 4.188 0 40 GIAB CCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1 6948104 HZMSPAFESOSALI-UHFFFAOYSA-N 390.896 4.010 0 40 GIAB O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 7990869 MJHAPUUJSNWJPG-HXUWFJFHSA-N 383.407 4.269 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(COc2ccccc2)o1 8073935 YDLPGZYIHTXBGV-UHFFFAOYSA-N 376.412 4.238 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)C(=O)O1 8191357 XQERGOYLQIPPOD-DYVFJYSZSA-N 399.903 4.308 0 40 GIAB COc1cc(OC)cc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1 8486868 MJGAPTCBZNFFEP-HNNXBMFYSA-N 398.484 4.139 0 40 GIAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3CC(C)C)CC2=O)cc1 8786753 IKGHMLBFTJXDOZ-GOSISDBHSA-N 377.488 4.217 0 40 GIAB C[C@H](NC(=O)Cn1c(S)nnc1-c1cccs1)c1ccc2c(c1)CCCC2 8987890 MEOAMXIVORYHEF-ZDUSSCGKSA-N 398.557 4.052 0 40 GIAB O=C(NCc1ccco1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9071580 QBTQKUJQLMLXOL-UHFFFAOYSA-N 387.439 4.033 0 40 GIAB O=C(CCOc1ccccc1)Nc1nnc(SCc2ccccc2F)s1 9113169 VATWZJWMMFJOGQ-UHFFFAOYSA-N 389.477 4.377 0 40 GIAB CSc1ccc(-c2csc(NC(=O)Cc3cn4ccsc4n3)n2)cc1 10556007 SNXFGWSRHLOSSG-UHFFFAOYSA-N 386.527 4.422 0 40 GIAB Cn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccs1 10710559 GRMJKJBOTMAVAN-QGZVFWFLSA-N 398.557 4.390 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2ncccc2Cl)C1=O 11033771 ZCVGIBPHJCJIPC-OAHLLOKOSA-N 378.856 4.188 0 40 GIAB O=C(Nc1cccc(NC(=O)c2c[nH]nc2-c2ccc(F)cc2)c1)c1ccco1 11361550 VZNHJVMAWGYHED-UHFFFAOYSA-N 390.374 4.313 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1C[C@@H](O)COc1ccc2ccccc2c1 11425248 ODOWHZMAPKOSLK-OAHLLOKOSA-N 397.780 4.114 0 40 GIAB O=C(CCc1ccccc1Cl)NC[C@@H]1Cc2cc(-c3cccnc3)ccc2O1 11840123 FTTZLOCTPCPPQS-FQEVSTJZSA-N 392.886 4.455 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2nc3ccccn3c2NC(C)(C)C)CC1 12087450 PPRMYXAYJKDCJF-UHFFFAOYSA-N 397.548 4.329 0 40 GIAB COc1ccc(CC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1C 12232760 OCOXYFMRWFGXBK-UHFFFAOYSA-N 380.469 4.012 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3cccc(OCc4ccccn4)c3)CC2)cc1 12293072 CCOUWNMQQZSPSB-UHFFFAOYSA-N 388.511 4.453 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 12297097 MSFYWHVMDIVJMY-FUHWJXTLSA-N 387.524 4.252 0 40 GIAB biogenic Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n[nH]2)s1 12544498 RUKSUPOOAPHGJM-UHFFFAOYSA-N 386.908 4.062 0 40 GIAB COc1ccc([C@@H]2CCCN2Cn2ncn(-c3ccc(OC)cc3)c2=S)cc1 12597736 BKPMVJMIUHKGJM-FQEVSTJZSA-N 396.516 4.215 0 40 GIAB COc1cccc(CCNc2ncc(-c3cnccn3)c(-c3ccoc3C)n2)c1 12739462 NWHSJHGLXFPKOF-UHFFFAOYSA-N 387.443 4.165 0 40 GIAB CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1 12752593 YGHHSDKCGFAFTP-UHFFFAOYSA-N 396.512 4.270 0 40 GIAB COc1cc(OC)c(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)cc1OC 12786249 RVCBWVYOQOTHSF-KRWDZBQOSA-N 397.475 4.106 0 40 GIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc2c(c1)OCCO2 12851237 DOGVBZFKCDFYEH-UHFFFAOYSA-N 399.497 4.259 0 40 GIAB Cc1cc(F)ccc1NC(=O)c1ccccc1SCC(=O)NCc1ccco1 13042469 KMVAPPQGJZTLPN-UHFFFAOYSA-N 398.459 4.388 0 40 GIAB NC(=O)c1cc2cc(F)ccc2nc1[C@H]1CCCN(C(=O)CCC2CCCC2)C1 13266628 FAINBQYJTSBNIR-INIZCTEOSA-N 397.494 4.149 0 40 GIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 13726511 YUHJQELDAGOTPA-UHFFFAOYSA-N 393.487 4.165 0 40 GIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc2ccccc2c1 14112718 OTTISADLJBHQTI-MRXNPFEDSA-N 387.483 4.021 0 40 GIAB COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)c(Cl)cc1O 15016145 YBCRYRPGPOWHID-WCIBSUBMSA-N 380.625 4.309 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1c1n[nH]cc1-c1cc(C)no1 19121053 STWMZMQJIVCKCR-OAHLLOKOSA-N 386.839 4.012 0 40 GIAB Cc1ccccc1OC[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 19237369 BLHSGKGDXYXNIO-NRFANRHFSA-N 389.499 4.171 0 40 GIAB O=C(CCCOc1cccc(F)c1)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1 19294267 CVPVOJZBDJGUNF-FQEVSTJZSA-N 394.450 4.134 0 40 GIAB O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 19333799 JYEBQIRVFQBWGM-UHFFFAOYSA-N 393.462 4.473 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1 19528769 OCONYHNIUVYCBJ-VWLOTQADSA-N 392.543 4.297 0 40 GIAB CCc1cc(=O)oc2c(C)c3c(cc12)CN(CCc1ccccc1OC)CO3 19890953 ANSMDAPEXQPLCO-UHFFFAOYSA-N 379.456 4.067 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(C)c2C)CC1 20462132 HGDKSQSPRWHPMX-HXUWFJFHSA-N 386.923 4.463 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 20482907 MSCJBFHJPLZKMQ-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB Cc1cc(NC(=O)COc2cccc(C(F)(F)F)c2)ccc1N1CCCC1=O 21143897 UHQTVMCUNQVXRI-UHFFFAOYSA-N 392.377 4.158 0 40 GIAB CCOc1ccccc1NC(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2 22509415 DMOIQLUFLCDBHD-UHFFFAOYSA-N 383.448 4.111 0 40 GIAB CCOc1cc(CNCc2cc(OC)c(OC)cc2OC)ccc1OC(F)F 22793771 CSNFKIRVUXOETP-UHFFFAOYSA-N 397.418 4.002 0 40 GIAB O=C1O[C@@H](C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)Cc2ccccc21 23112389 QOXUMKDWPUZUGB-OAQYLSRUSA-N 391.398 4.125 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23304305 SIXZMYQDTHDKSC-UHFFFAOYSA-N 388.486 4.302 0 40 GIAB Cc1ccc(NC(=O)c2ccc(O)c(Cl)c2)cc1I 24001369 AJOPMPLCDGUOSO-UHFFFAOYSA-N 387.604 4.211 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)cc1OC 24928844 OQXXGNATEQVYKS-HXUWFJFHSA-N 378.472 4.481 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cn2c(CSC)nc3ccccc32)cc1 25716577 OMZKWCDXNVRJEU-IBGZPJMESA-N 395.528 4.272 0 40 GIAB CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(C)c1 27664650 DBCPQPIQDJRYSU-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB O=C(CCCSc1ccc(Cl)cc1)NC[C@@H]1COc2ccccc2O1 28910219 ANKMVZBYHYBKHZ-OAHLLOKOSA-N 377.893 4.169 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@@H](c1ccc(Cl)cc1Cl)CC(O)=N2 31818735 FUDROJPZWAQBEO-LLVKDONJSA-N 390.230 4.107 0 40 GIAB C[C@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N(C)Cc1ccccc1 32666173 MIEUBBAXXWLTLI-KRWDZBQOSA-N 390.439 4.078 0 40 GIAB CCOc1cc2c(cc1NC(=O)CSCc1ccc(F)cc1)O[C@@H](C)C2 32842459 BUBBTTBGEVULMH-ZDUSSCGKSA-N 375.465 4.420 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NC[C@H]1CCCN2CCCC[C@H]12 36569572 YLTOHZVDYJFKAP-CRAIPNDOSA-N 387.524 4.252 0 40 GIAB biogenic O=C(CCC(=O)c1ccc(Cl)s1)Nc1nc(CN2CCCCC2)cs1 40037699 FENQPKTVMMDWIM-UHFFFAOYSA-N 397.953 4.446 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 40098854 ZLLCDESGCXCEAH-UHFFFAOYSA-N 399.494 4.267 0 40 GIAB Cc1ccc(-c2nc(CC(=O)NCCOc3cccc(Cl)c3)cs2)o1 40113556 UNLCENUEKNZAGD-UHFFFAOYSA-N 376.865 4.103 0 40 GIAB O=C(NC[C@@H](O)c1ccccc1)c1cc2sccc2n1Cc1ccccc1 40787157 SJNBKFYDDHJQBD-HXUWFJFHSA-N 376.481 4.215 0 40 GIAB C[C@H](Nc1cccc(N2CCOC2=O)c1)C(=O)Nc1ccc2ccccc2c1 46816906 ZQDVWINGWBCTNO-HNNXBMFYSA-N 375.428 4.236 0 40 GIAB O=C(NC1=NCCS1)c1ccccc1Oc1cccc(Br)c1 48221910 IQDCWGZDUYHOJV-UHFFFAOYSA-N 377.263 4.074 0 40 GIAB COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(C1CCCCCCC1)CO3 57143201 SSJRGSBMGPJEDC-UHFFFAOYSA-N 399.487 4.082 0 40 GIAB CCc1ccccc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(C)c1=O 57528014 HXPUIKTUDPUTLX-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB Fc1ccc(OCc2noc(CN3CCC[C@@H]3CCc3ccccc3)n2)cc1 58277679 HVYZZCYLVZREDZ-LJQANCHMSA-N 381.451 4.385 0 40 GIAB CCOc1ccc2c(c1)CN(C(=O)Nc1ccccc1-n1nc(C)cc1C)CC2 58420901 VZBXTYRWHCVRIK-UHFFFAOYSA-N 390.487 4.478 0 40 GIAB O=C(NCCSC1CCCC1)Nc1cccc(S(=O)(=O)C2CCCC2)c1 65566891 KWVFXKYOBLDIGT-UHFFFAOYSA-N 396.578 4.200 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCN(C(=O)N(CC)CC)CC1 72277197 CNAPSPXJAWUMEE-VXKWHMMOSA-N 399.579 4.345 0 40 GIAB CCN(Cc1ccccc1)C(=O)CNC(=O)c1cccc(N[C@@H](C)C(C)C)c1C 72304071 HLTJDCRVAFMVLL-IBGZPJMESA-N 395.547 4.230 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCN2C(=O)c2oc(C)nc2C)n1 72384112 TYPFBMOYSMMAPN-INIZCTEOSA-N 396.422 4.299 0 40 GIAB Cc1nc(-c2ccsc2)ccc1C(=O)NCc1cccc(NC(=O)N(C)C)c1 95401209 UNAUSYSPQLIUQQ-UHFFFAOYSA-N 394.500 4.142 0 40 GIAB O=C(Nc1ccc(OCCc2ccncc2)cc1)C1=NO[C@H](c2ccccc2)C1 95953752 RHBZXBRSTHVSAV-QFIPXVFZSA-N 387.439 4.159 0 40 GIAB CCS(=O)(=O)c1ccc(Sc2ccccc2C(=O)Nc2ccccn2)cc1 95962064 QRCUHTDMIDBXEU-UHFFFAOYSA-N 398.509 4.279 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1C 95966261 NJAPJZRLTBPDKI-QUCCMNQESA-N 386.561 4.223 0 40 GIAB Brc1cc2c(cc1NCc1ccc(-c3cccnc3)o1)OCCO2 97032356 HILGTGSPGSZRMO-UHFFFAOYSA-N 387.233 4.487 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 222502084 UXIOCQPWWNOUQL-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222711280 XBCVXRYESYJIQR-CXAGYDPISA-N 375.852 4.146 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 222814344 VCEGRQBPLDHFSP-KGLIPLIRSA-N 382.352 4.287 0 40 GIAB COc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C 223783669 VCHKECOJFPMPSP-UHFFFAOYSA-N 379.460 4.281 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225092430 JXWOAPPWYJMMGY-UXHICEINSA-N 380.532 4.178 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225281120 RBSWGRDKGWDKDO-JOCHJYFZSA-N 398.522 4.319 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225534337 CSAQRKARGAGAIC-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257215884 CSAZJCKYFKSIAC-SFHVURJKSA-N 382.851 4.076 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCCC1 260814571 KRJFFAVJTJSKCW-IBGZPJMESA-N 388.552 4.475 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1ccccc1C 408556225 HDLYDEMSLUPXQO-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(NCCCO)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408980386 WCCZGZUQHOFQCE-UHFFFAOYSA-N 395.509 4.199 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)nc1)N1CCCO[C@@H](c2ccccc2)C1 591838015 GTAJVCPFWFGZCZ-HXUWFJFHSA-N 381.476 4.399 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)CC1 618256114 NLNTYICQVSQEBB-INIZCTEOSA-N 399.537 4.367 0 40 GIAB COc1cccc([C@@H](C(=O)O)N2CCC(c3nc4ccccc4s3)CC2)c1 634690293 HXLUCBLVRGNMPS-IBGZPJMESA-N 382.485 4.310 0 40 GIAB CCN1CCc2c(sc(N3CCOCC3)c2-c2nc3ccccc3s2)C1 1888899319 RFWRVTUEBTZBKU-UHFFFAOYSA-N 385.558 4.239 0 40 GIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12 877139 VAOPPVASNUJBGI-HNNXBMFYSA-N 382.533 4.246 0 40 GIAB Cc1nc(SCC(=O)NC2CCCC2)c2c3c(sc2n1)C[C@@H](C)CC3 1326219 PIDKXBRVJVNNST-NSHDSACASA-N 375.563 4.275 0 40 GIAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1cccc(OC)c1 1353683 NSFXVSDAPHASRT-UHFFFAOYSA-N 378.403 4.415 0 40 GIAB Cc1ccccc1N1CCN(C(=O)COc2cccc(Cl)c2Cl)CC1 1441011 MOYIITIHYYRQAB-UHFFFAOYSA-N 379.287 4.029 0 40 GIAB CCCCCCn1c(O)c(C(=O)Nc2cc(C)ccn2)c(=O)c2ccccc21 1788456 NBFKORRIVULCTK-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 3450002 QWIHGHKWSJMIPG-UHFFFAOYSA-N 384.476 4.291 0 40 GIAB O=C(COC(=O)c1cccc(O)c1)Nc1ccccc1Sc1ccccc1 3511797 AHGRBVDZVXQLQR-UHFFFAOYSA-N 379.437 4.339 0 40 GIAB Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1 4004712 HMAHWLRTAIIUQX-UHFFFAOYSA-N 397.232 4.313 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 4089580 NCXKBDZKJLMZOF-INIZCTEOSA-N 382.504 4.214 0 40 GIAB biogenic C[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2 4554366 UWSBJPMLYQFKPM-OAHLLOKOSA-N 397.544 4.302 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1 4619661 OLFRUPOTZGDMCD-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB Cc1cc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)ccc1Br 4872442 XNQBRAHVPJDCHG-KRWDZBQOSA-N 395.341 4.417 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccn(Cc2ccccc2)c1=O 4940308 GUQUDDMJQMVCJT-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1 4940378 NCIDUOQXUUJEFI-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3 5212799 GWTKQIOHKXLZSH-NSHDSACASA-N 387.530 4.269 0 40 GIAB O=C(CSc1ncnc2sccc12)Nc1ccc(N2CCCCC2)cc1 5699997 BMTIMLNXLASSMP-UHFFFAOYSA-N 384.530 4.412 0 40 GIAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1 6346355 FSVNYSNEXDFOBQ-AQTBWJFISA-N 386.517 4.249 0 40 GIAB CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCCCC2)cc1 6554361 BLYLYTXULXTEJS-SFHVURJKSA-N 387.505 4.267 0 40 GIAB COC(=O)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2 6761934 UCDYRBDEFZIEOY-ZDCBYCKXSA-N 383.532 4.472 0 40 GIAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)Nc1ccccc1F 6960038 VMHMOGKLXYVOQE-UHFFFAOYSA-N 378.325 4.473 0 40 GIAB COc1cccc(OC)c1C(=O)OCC(=O)N(c1ccccc1)C1CCCCC1 7183484 WLUHDZDKOYPARD-UHFFFAOYSA-N 397.471 4.227 0 40 GIAB Cc1ccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c(C)c1 7419044 VELMJNXXBUCBAK-UHFFFAOYSA-N 387.501 4.067 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7790455 XZXURGRSIBGOTI-ZDUSSCGKSA-N 383.521 4.014 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 7842614 LNMUUWKXUDGODV-UHFFFAOYSA-N 386.517 4.066 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)o2)cc1 7990774 LTYPKFPUKUZGGG-NRFANRHFSA-N 388.467 4.154 0 40 GIAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 8280233 OOKHNMBVMLYDLF-UHFFFAOYSA-N 398.513 4.339 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1 8297621 ULHYKTRIQJJZPE-UHFFFAOYSA-N 388.514 4.213 0 40 GIAB O=C(OCc1cccc(F)c1F)c1ccc(Cn2nnc3ccccc32)cc1 8353254 MNDVPHVAAKKWSF-UHFFFAOYSA-N 379.366 4.115 0 40 GIAB Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(NC(=O)c2ccccc2)c1C 8571289 KOGLXMBLRKLXGI-STZFKDTASA-N 398.466 4.343 0 40 GIAB C[C@@H](Sc1nnc(-c2cccnc2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2 9388929 YBWDIJOSWRLUNC-BUBBNXEVSA-N 382.533 4.143 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)c1ccccc1I 10221315 ZOZFVPSIWVTICO-UHFFFAOYSA-N 391.252 4.143 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 10543959 KIXDMJFQXLIEPX-KRWDZBQOSA-N 391.533 4.449 0 40 GIAB Cc1cc(NC(=O)c2cncc(Br)c2)c2cc(F)cc(F)c2n1 12324815 XMLABXAQOXZBLR-UHFFFAOYSA-N 378.176 4.231 0 40 GIAB c1cnc(OC2CCCCC2)c(-c2noc(CN3C[C@H]4CCCC[C@@H]4C3)n2)c1 12365442 CFZKLMFGPUEGBV-IAGOWNOFSA-N 382.508 4.465 0 40 GIAB O=C(CCc1nc2ccccc2s1)N[C@H](Cc1ncc[nH]1)c1ccccc1 12507301 KSMQJAYSJGEJIZ-QGZVFWFLSA-N 376.485 4.052 0 40 GIAB Cc1ccc(S(C)(=O)=O)cc1NCc1ncc(-c2cccc(Cl)c2)o1 12537578 SSGRASRMMIUXTI-UHFFFAOYSA-N 376.865 4.319 0 40 GIAB CCCOc1ccc(C(=O)c2ccccc2C(=O)NC2CC2)cc1OCCC 12909113 VOEWXIVPHDWNSU-UHFFFAOYSA-N 381.472 4.387 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2ccccc2Cl)CC1 13014246 WIUVHFSXPNYYHI-UHFFFAOYSA-N 378.859 4.091 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1 13570478 LDYCWWODDQBFLZ-UHFFFAOYSA-N 381.457 4.484 0 40 GIAB O=C(Nc1cccc(F)c1)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 13655219 SCIXQXPMVVGGJO-QGZVFWFLSA-N 393.462 4.117 0 40 GIAB Cc1nc(NCCc2nnc3ccccn23)c2c(-c3cccs3)csc2n1 14184487 DJDJQCWPZHBNTO-UHFFFAOYSA-N 392.513 4.426 0 40 GIAB O=C(Nc1ccccc1F)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15422172 ZWIQQLGSFJEIBR-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB NC(=O)c1ccc(COC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1 16549626 QZPGSAVPUYTHEQ-UHFFFAOYSA-N 398.418 4.465 0 40 GIAB CC(=O)N1N=C(c2ccccc2)Sc2c1nc(C1CCCCC1)n2C(C)=O 16807181 OMEMFRGYLNTUFD-UHFFFAOYSA-N 382.489 4.411 0 40 GIAB CCOc1ccccc1[C@H]1SCC(=O)N1c1nc2ccc(OC)cc2s1 17198299 BJQBXEUNVAFLAV-GOSISDBHSA-N 386.498 4.482 0 40 GIAB S=C(NCCCCCCNC(=S)NC1CCCCC1)NC1CCCCC1 19074930 JZHYKIONYHNOCZ-UHFFFAOYSA-N 398.686 4.140 0 40 GIAB biogenic C[C@@H]1Cc2cc(CC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1 19498079 INJNXKHWKBLGOA-AEFFLSMTSA-N 383.463 4.009 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)NCC)C1 19501073 RNKADRUMIIBHOA-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB CCc1nc2ccccc2n1[C@@H](C)C(=O)Nc1cnn(Cc2ccccc2F)c1 19718457 XVMFIFDUWQSYSR-HNNXBMFYSA-N 391.450 4.182 0 40 GIAB CCSc1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 20042972 JCWAGJKJURHKOF-UHFFFAOYSA-N 384.910 4.076 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)[C@@H]2C1 20095266 CWPKCHXUYDTENL-VQTJNVASSA-N 375.424 4.060 0 40 GIAB CN1C(=O)CC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 20738848 DOKXIYTUYXMXGB-FUHWJXTLSA-N 376.378 4.254 0 40 GIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccccc2C)cc1 22275155 LFSFWLHRYIFZIZ-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CC1CCN(Cc2csc(NC(=O)CSc3ccc(F)cc3)n2)CC1 22291136 AEGKUKWUIMUXFR-UHFFFAOYSA-N 379.526 4.245 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(C(=O)N(C)C)c2)c(C(C)C)cc1Cl 22509615 WSHKRXJALCWLLP-UHFFFAOYSA-N 388.895 4.491 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)N(C)Cc2ccc(F)cc2F)cc1 22900945 YGRZMKTWTFPBTL-UHFFFAOYSA-N 386.398 4.421 0 40 GIAB Cc1c(C(=O)NCCCOC2CCCCC2)cnn1-c1cccc(Cl)c1 24656527 UXMUALLLKZVFQR-UHFFFAOYSA-N 375.900 4.303 0 40 GIAB C[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(COc2cccc(F)c2)c1 26010777 NRJAHBPHJQJFAI-AWEZNQCLSA-N 398.459 4.223 0 40 GIAB O=C(NCc1csc(-c2ccccc2)n1)c1ccc(Cn2cc(Cl)cn2)o1 28246485 JXYRBHLJMUSIGH-UHFFFAOYSA-N 398.875 4.231 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)NCCCCc1ccccc1)c1ccc(Cl)cc1 29334189 GUSJOMPQOWELKU-FQEVSTJZSA-N 396.922 4.485 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12 30643141 PMBMAZJEEMVPGP-UHFFFAOYSA-N 393.447 4.454 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)N(C)[C@@H](C)c3ccc(Cl)cc3)c(C)n2n1 31332831 DMAPQKNSFYKZNI-HNNXBMFYSA-N 384.911 4.460 0 40 GIAB CC(=O)Nc1ccc(OC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 32988074 DAPIKLLOQHAIEU-UHFFFAOYSA-N 387.798 4.151 0 40 GIAB Cc1cc(C(=O)Nc2cccc(F)c2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272024 NHYGTRKKOXUTNZ-UHFFFAOYSA-N 396.443 4.192 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1F)c1ccccc1Br 34367001 YKTPXYNMRCQRKX-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2c1 35316547 KLMMVODPVDZGTN-OAQYLSRUSA-N 381.495 4.194 0 40 GIAB COc1cccc(C2=NN(C(=O)CN3CCCCC3)[C@@H](c3ccc(C)cc3)C2)c1 35783338 BMJZAZIEAWWHHL-HSZRJFAPSA-N 391.515 4.167 0 40 GIAB CCc1cc(C(=O)N2CCC[C@@H](C)C2)c2c(C)nn(-c3ccc(OC)cc3)c2n1 36621680 JWQQNQGDERDVFH-OAHLLOKOSA-N 392.503 4.172 0 40 GIAB Cc1nc(COc2cccc(C(=O)N(Cc3ccccn3)C3CC3)c2)cs1 40013500 SGSWNMMEFCZPTP-UHFFFAOYSA-N 379.485 4.230 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 40104755 VAPKVZDBKAECLI-QZTJIDSGSA-N 399.516 4.407 0 40 GIAB O=C(NC1CCN(Cc2ccccn2)CC1)c1cc2c(s1)CCCCCC2 48374388 OWIAJMIHVYALTJ-UHFFFAOYSA-N 383.561 4.197 0 40 GIAB FC(F)(F)c1cnc(Sc2nnc(NC[C@@H]3CCCO3)s2)c(Cl)c1 52720741 WGJPSWUDYRSEOV-QMMMGPOBSA-N 396.847 4.347 0 40 GIAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(c2ccc(F)cc2)CC1 58160705 SEMIPNLCWJIVAF-QGZVFWFLSA-N 377.463 4.128 0 40 GIAB O=C(NCc1cc2ccccc2[nH]1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 58357552 SOULDVUZCTWLJZ-UHFFFAOYSA-N 384.361 4.302 0 40 GIAB CCOc1c(Br)cc(/C=C/c2ncc(C(=O)O)s2)cc1OC 58363141 ALLJWNCBTBLVLY-SNAWJCMRSA-N 384.251 4.182 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2ccccn2)cc1 61720885 QSVFJBWXJBCVIO-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccccc2C)nc2ccsc2c1=O 67335136 TVSREXUZWRNRJR-CYBMUJFWSA-N 387.530 4.468 0 40 GIAB CCN(CC)CCN(CCOC)CC(=O)Nc1c(C(C)C)cccc1C(C)C 72313473 FWBOHDMPEPIYIY-UHFFFAOYSA-N 391.600 4.162 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(Cc3ccncc3)C2)n1 72345947 BMFADKRXEDICCJ-KRWDZBQOSA-N 379.895 4.154 0 40 GIAB COc1ncccc1NC(=O)N1CCCCC[C@@H]1C[C@@H](O)c1cccs1 79046309 KNRYYBLUOAGOFC-GDBMZVCRSA-N 375.494 4.052 0 40 GIAB O=C1/C(=C/c2ccccc2)N=C(SC[C@H]2CCCO2)N1c1ccc(F)cc1 84517638 NKSOFJKEXNNUME-ZJYZBMPFSA-N 382.460 4.482 0 40 GIAB COc1ccc(OCCc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 95116481 SMLFFNBFPITQBL-UHFFFAOYSA-N 389.864 4.074 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)c1 95482271 JPCYQHIGTIPQDV-HNNXBMFYSA-N 399.878 4.399 0 40 GIAB CCn1/c(=N\C(=O)c2ccccc2Br)sc2cccc(OC)c21 97551153 ALKQHCQWGUEXHC-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1)c1cccc(Cl)c1 98212893 KITOLHVXMACZST-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccccc1Cl 100744131 SECWRJHZQTWHEA-BIPCEHGGSA-N 395.842 4.095 0 40 GIAB O=C(CCCC(=O)Nc1cccnc1)Nc1ccc(OCc2ccccc2)cc1 199430189 YIUMCQYNZPDBOC-UHFFFAOYSA-N 389.455 4.408 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 222950166 AMTMWFDDZHIIOM-WOJBJXKFSA-N 377.517 4.040 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223710693 YXXWJCOHFDFFTQ-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224211367 RCWFBWBOOIZQSN-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224251967 DYRSUTSCNJGSTG-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224982557 KUCXHRYRYIBQJK-OAQYLSRUSA-N 384.495 4.090 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1 225492696 YROUDXQTOGSBGY-DENIHFKCSA-N 396.531 4.096 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCC1(c2ccccc2)CCOCC1 225614342 PLTDVZWJKTUIGF-QFIPXVFZSA-N 381.516 4.325 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(OC)c(Cl)c3)s2)cc1 225681463 XCALSILQRXUGCS-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCOC(=O)c1cccc(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1 225704416 OWWMCZUFRRQMNW-IBGZPJMESA-N 384.501 4.236 0 40 GIAB CCc1nc2cc(C(=O)N3CCc4cc(Br)ccc43)ccc2n1C 225894722 JHOLXXULRILCJC-UHFFFAOYSA-N 384.277 4.101 0 40 GIAB CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc21 226074503 KFMVGBOZQATDIT-UHFFFAOYSA-N 375.516 4.037 0 40 GIAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(C(=O)O)c3)cc2)c1 408607203 IYIOASRFKZKNND-UHFFFAOYSA-N 390.439 4.323 0 40 GIAB Cc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1C 408660900 LZHURQIISCYNEH-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB C[C@@H]1CC(C(=O)O)C[C@@H](C)N1Cc1cc(Br)cc2cccnc12 530173069 BTNLHTMJAVOEFV-VXGBXAGGSA-N 377.282 4.071 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@H](Cc2ccnc(Nc3ccccn3)c2)C1 585291976 HRUHXVULYXCTBP-CSHXORCISA-N 388.471 4.308 0 40 GIAB Cc1c(Cl)cc(F)c(NC(=O)N[C@@H]2CCO[C@H](c3cccnc3)C2)c1F 652784245 CWRSKPMPDRKWJF-DOMZBBRYSA-N 381.810 4.363 0 40 GIAB CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 1889191813 OEUSREOALJWRLZ-HNNXBMFYSA-N 378.398 4.233 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCCc1ccc(-c2ccnn2C)cc1 1889300382 AENTWVYNSFOCGY-UHFFFAOYSA-N 384.867 4.113 0 40 GIAB CCn1cc(CN2CCC[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)c(C)n1 2037834713 GSPGAUMSIJXWHE-KRWDZBQOSA-N 396.564 4.495 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)ccc1Cl 677425 OIVIYHVKBLJCKG-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB CC1(C)C[C@](CCNC(=O)c2ccccc2C(=O)O)(Cc2ccccc2)CCO1 892462 HKOFUQLUQLQORX-DEOSSOPVSA-N 395.499 4.323 0 40 GIAB biogenic Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2C[C@H]1C)OCO3 930027 XQAPDTFZWAMSEY-CQSZACIVSA-N 392.480 4.342 0 40 GIAB aggregator C[C@H]1C[C@H](C)CN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)C1 1329569 JBBAIMLFVVRRNJ-GJZGRUSLSA-N 380.517 4.222 0 40 GIAB CCOc1ccc(-c2nnc(N(C)C(=O)CCc3ccc(OC)cc3)s2)cc1 1345537 DYIRFBHRWZDAFB-UHFFFAOYSA-N 397.500 4.208 0 40 GIAB O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 1635188 TYCVNLNDDLHWIJ-UHFFFAOYSA-N 397.544 4.162 0 40 GIAB O=C(O)c1cccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1 3118555 YFSHEOXQBSNEGN-UHFFFAOYSA-N 396.196 4.101 0 40 GIAB Brc1c(CSc2nnc(-c3ccco3)o2)nc2ccccn12 4013678 JZBOWCUYHCBBCL-UHFFFAOYSA-N 377.223 4.032 0 40 GIAB CC(C)(C)c1csc(SCC(=O)Nc2ccccc2N2CCOCC2)n1 4661463 BGFOWZXZONVQOD-UHFFFAOYSA-N 391.562 4.008 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCc1cccs1 4870691 ANZOAHVTRGYQHH-UHFFFAOYSA-N 377.893 4.073 0 40 GIAB Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1 4907508 KGEMKXDOJHIBSV-UHFFFAOYSA-N 392.521 4.039 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(C)ccc3C)C[C@@H]21 4957084 YEWIKRXSSXTQFP-NRFANRHFSA-N 391.515 4.277 0 40 GIAB COc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1 4986551 LCQCENFFUNYWRZ-UHFFFAOYSA-N 399.450 4.191 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-n2cccc2)c1 5242444 ZEDYYJQDAVZCCX-UHFFFAOYSA-N 389.484 4.097 0 40 GIAB Cc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccccc2)cc1 5243419 DOZFHKPYWWMICF-HYBUGGRVSA-N 382.419 4.076 0 40 GIAB CC(C)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1 5322465 BTHRYFICSOHGCG-UHFFFAOYSA-N 378.476 4.114 0 40 GIAB COc1ccc(-n2c(SC[C@@H]3CCCCO3)nc3ccccc3c2=O)cc1 5366013 GXDWUOWIWKZBTA-KRWDZBQOSA-N 382.485 4.056 0 40 GIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3F)o2)cc1 5391768 PYISKLFJGRFYJT-GFCCVEGCSA-N 387.436 4.394 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 5549204 YAOVKRDGWCJDNV-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 6060873 ZABXKTGGHOTGBI-ZTCOLXNVSA-N 386.539 4.175 0 40 GIAB CS(=O)(=O)[C@@H](CCC(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1 6425062 RYPXKYJYIJRKHX-NRFANRHFSA-N 380.465 4.099 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 6787412 HTVRNAUOOIENOK-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB Cc1nc2scc(C)n2c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1 7043636 UVPMEDYPVNUOLK-SFHVURJKSA-N 378.457 4.372 0 40 GIAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)C(=O)N(C)C 7113058 OZJFBRFUOAMHNX-LBPRGKRZSA-N 393.940 4.124 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 7388995 KUOSQBBSSQJRFB-XMMPIXPASA-N 397.434 4.462 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c1 7654750 YWYRAVQHZKGRCJ-UHFFFAOYSA-N 394.302 4.119 0 40 GIAB c1coc(-c2nnc(CSc3nnc(Cc4cccs4)n3C3CC3)o2)c1 7843584 WEAJSZZZFUQSNG-UHFFFAOYSA-N 385.474 4.201 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1N1CCCC1=O 7957459 VVKQBUHFZFQNTG-UHFFFAOYSA-N 380.778 4.321 0 40 GIAB CC(=O)Nc1ccccc1OCc1nc(-c2cccc(Br)c2)no1 8006614 AMFQXAZKJWQAAO-UHFFFAOYSA-N 388.221 4.037 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCCO3)cc1 8156552 VXPNTNGVDHBLSW-JOCHJYFZSA-N 388.423 4.238 0 40 GIAB O=C1N[C@H](c2cn(Cc3ccccc3)nc2-c2ccccc2)Nc2ccccc21 8192933 WNVYHNLMTZRPBF-HSZRJFAPSA-N 380.451 4.453 0 40 GIAB COc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(C)nc1-c1ccccc1 9061958 NWLOVMZKTYUYMW-UHFFFAOYSA-N 376.865 4.066 0 40 GIAB COc1ccc([C@H](NC(=O)NCc2ccc(N3CCCC3=O)cc2)C(C)C)cc1 9868984 VIDHHXDKDCBIKX-JOCHJYFZSA-N 395.503 4.019 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OCC(F)(F)F)nc2)cc1 9962144 AUIJMYULRJSZNE-INIZCTEOSA-N 380.366 4.009 0 40 GIAB C[C@@H](OC(=O)c1c(Cl)cccc1Cl)C(=O)N1CCc2ccccc2C1 11030225 VAXVNMJVVPDGSB-GFCCVEGCSA-N 378.255 4.124 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)no2)cc1F 11915326 GAHJCRNKSXGYNB-UHFFFAOYSA-N 399.853 4.405 0 40 GIAB COc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1 12507390 LIYWJNHMVMDBCL-VLIAUNLRSA-N 395.528 4.134 0 40 GIAB Cc1[nH]c(SCC(=O)N[C@@H]2CCOc3ccccc32)nc1Cc1ccccc1 12567194 WFKWEJQUKLPCSJ-GOSISDBHSA-N 393.512 4.041 0 40 GIAB COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1 12915928 YETYEUJOALWEON-LRDDRELGSA-N 382.298 4.261 0 40 GIAB Clc1cccc(-c2nn3c(-c4cncc(Br)c4)nnc3s2)c1 13731056 NAUGBWOZXDHYSS-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)c1 13944744 ZYYPBAFTBWNESH-INIZCTEOSA-N 395.890 4.159 0 40 GIAB O=C1NC(=O)/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)N1 15012717 AHGKQJOBGXUHFF-WDZFZDKYSA-N 399.653 4.027 0 40 GIAB CC(=O)N1N=C(c2ccc(C)cc2)Sc2c1nc(-c1ccccc1)n2C(C)=O 16806843 FZHKXLNEYRGRBE-UHFFFAOYSA-N 390.468 4.339 0 40 GIAB CCOc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1 17440274 MYNYORRGQPEXQB-RCCKNPSSSA-N 399.450 4.429 0 40 GIAB Cc1ccc(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1N1CCCCC1 19663951 OWIUYVZMIBZDOU-QFIPXVFZSA-N 393.531 4.202 0 40 GIAB COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 19923673 ZLTWMIIWDSCMMT-UEQSERJNSA-N 399.490 4.464 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)ccc1Cl 20495723 SVNGGORYSQBHHF-SFHVURJKSA-N 391.851 4.321 0 40 GIAB O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1 20533518 CMACBJTUPNMQRW-QPJJXVBHSA-N 394.902 4.277 0 40 GIAB COc1ccccc1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 22705217 VNKSJDXGEPQVPF-UHFFFAOYSA-N 397.500 4.267 0 40 GIAB O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1nc2ccccc2s1 23144081 HBYOXDCAMCADNF-UHFFFAOYSA-N 385.452 4.347 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1Cl 30752860 JNUQSXFZTZWJLM-UHFFFAOYSA-N 381.881 4.243 0 40 GIAB NC(=O)c1ccccc1OCc1nc2cc(Cl)ccc2n1Cc1ccccc1 31638432 ULDMHMMIDCKCIW-UHFFFAOYSA-N 391.858 4.416 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(-c2csc(C)n2)c[nH]1)c1ccsc1 31985792 RBEMPJIRGKMMDB-GOSISDBHSA-N 388.562 4.321 0 40 GIAB CCOc1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1Br 32601955 KBVLWEMEQHXQIZ-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB CCOC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 32666304 DCXKOARJYVHDNN-VKAVYKQESA-N 387.435 4.442 0 40 GIAB CC(C)COc1ccc(NS(=O)(=O)c2cccnc2Cl)cc1Cl 32809550 VGPBBJLJPRSLCM-UHFFFAOYSA-N 375.277 4.224 0 40 GIAB CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21 32865368 CRTGRMNYHYXYAN-UHFFFAOYSA-N 380.922 4.276 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2noc(-c3ccccc3F)n2)CC1 33325223 CINPJLOEUJISCZ-UHFFFAOYSA-N 395.434 4.180 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)NCc1ccccc1CN1CCCC1=O 40069082 UGNUKKABFCYKGM-INIZCTEOSA-N 399.922 4.365 0 40 GIAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1)c1cccc(F)c1 40130421 BUZWWJFNLNVVDX-MRXNPFEDSA-N 397.471 4.291 0 40 GIAB FC(F)Oc1ccccc1CNCc1cc(Br)c2c(c1)OCO2 48355320 PVDGQODXMDGDAP-UHFFFAOYSA-N 386.192 4.069 0 40 GIAB CC(C)Oc1ccccc1[C@@H]1CC(=O)N(c2ccccc2)c2c1sc(=O)n2C 49545364 PKBZZIGLLDNTPJ-KRWDZBQOSA-N 394.496 4.434 0 40 GIAB CCNC(=O)c1cccc(CNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)c1 50033005 HLOBGOXKQLALHZ-UHFFFAOYSA-N 387.892 4.076 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1ccc(C(=O)N2CCCCCC2)cc1 55742187 JIXAZDLNXGAFTJ-UHFFFAOYSA-N 377.444 4.025 0 40 GIAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1 72191973 VGANYNDHLRZOJK-CYBMUJFWSA-N 387.534 4.177 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2NCC(C)C)cc1 72213292 IMBNXMWQBBTZNB-HXUWFJFHSA-N 387.549 4.374 0 40 GIAB Cn1c(CCNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nc2cc(Cl)ccc21 72275338 SEEGVHAZBXXTOE-UHFFFAOYSA-N 399.926 4.028 0 40 GIAB O=C(COc1ccccc1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 72349063 IHVXRBYHDTYCGS-UHFFFAOYSA-N 386.495 4.457 0 40 GIAB COc1ccc(CN2CCC[C@H]2c2cncc(-n3ccnc3C(C)C)n2)cc1 72378691 MOVYXBMSJSYPMJ-FQEVSTJZSA-N 377.492 4.131 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383765 IBMGYMAPHWRGGX-GOSISDBHSA-N 380.835 4.295 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2Cc2cc3ccccc3nc2Cl)cc1 83947533 UMHXEKCTLJMJIF-HXUWFJFHSA-N 395.890 4.500 0 40 GIAB O=C(c1cnn(-c2ccc(Cl)cc2Cl)c1)N1CCOc2ccccc2C1 84582097 IEYIREZUHBDIJA-UHFFFAOYSA-N 388.254 4.214 0 40 GIAB CCSc1ccc(Cl)cc1C(=O)N[C@H](C)[C@H](O)c1ccc(OC)cc1 95444119 NPUMBTZRXJZHAO-XIKOKIGWSA-N 379.909 4.313 0 40 GIAB COc1cccc(-n2cnc3c2[C@@H](c2ccc(OC)c(O)c2)SCC(O)=N3)c1 95480621 OYNLHFSJOKIEQI-LJQANCHMSA-N 397.456 4.019 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H](C)OC3CCCCCC3)c2)n1 95965997 YQFFKIOSAPXZSS-OAHLLOKOSA-N 383.492 4.066 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21 96053048 AQNBMEZRNRDBLU-FQEVSTJZSA-N 391.559 4.361 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2ccc(Br)cc2)c2ccccc21 100565109 HCEUVUQBWVUYQU-MRXNPFEDSA-N 379.217 4.047 0 40 GIAB O=C(Nc1cccc(F)c1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 107100945 UVDNTMVPWCVTSW-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB O=C(c1cccs1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 217367264 IDIWLASOTZQMIM-UHFFFAOYSA-N 388.508 4.035 0 40 GIAB CC(=O)Oc1ccc(C(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)cc1 219325667 JTBDITCPLQXJFS-IBGZPJMESA-N 391.439 4.211 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1C 223341122 RESWMCREVSDNMH-UXHICEINSA-N 380.517 4.286 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1 223958773 VXJVVEDJMWRPFR-VQTJNVASSA-N 392.484 4.119 0 40 GIAB CCc1ccc(OCCNC(=O)CSCc2ccc(Cl)cc2F)cc1 225164835 GJKUIFASNQAOIA-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB CC[C@@H](NC(=O)C1(c2ccccc2)CCOCC1)c1ccc(OC)c(OC)c1 225447403 SKGXDEFLPHUKEY-LJQANCHMSA-N 383.488 4.020 0 40 GIAB Cc1ccc(NC(=S)NCCCOC2CCCCC2)cc1N1CCCC1=O 225618486 PNOYFDZVLWQFKJ-UHFFFAOYSA-N 389.565 4.148 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1C(=O)OC 225818666 XYOILXBYBZKDJB-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB O=C(NCc1ccc(Cl)cc1)NC[C@@](O)(c1ccsc1)c1cccs1 244955857 GCMJWWBMMPAJSE-GOSISDBHSA-N 392.933 4.198 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Cl)c1OC 260755997 CRWYQJVFDJPHPJ-SSKCKEOISA-N 389.908 4.342 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(C)c1 409410568 OCDCQSFNYUSYHM-SFHVURJKSA-N 388.533 4.022 0 40 GIAB O=C(O)c1sc2ccccc2c1CN1CCC(OC[C@@H]2CCCCO2)CC1 579364558 NOXBXELOOLAEGL-INIZCTEOSA-N 389.517 4.150 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)CCCc1c[nH]c3ccccc13)CC2 583652793 VYFYNJLULZVACJ-HXUWFJFHSA-N 378.472 4.312 0 40 GIAB biogenic c1ccc2c(c1)CCCCC1(CCNCC1)CN(Cc1ccncc1)CCO2 643568347 ZJFHACHHHWOFQI-UHFFFAOYSA-N 379.548 4.059 0 40 GIAB CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@@H](c3cc(F)c(F)c(F)c3)C2=C1O 1547204228 WOUZLHJGRCKDDP-QGZVFWFLSA-N 397.356 4.435 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccco2)C1)c1ccc(F)cc1 1432713 ILOPYXPOBZPIEW-UHFFFAOYSA-N 390.418 4.037 0 40 GIAB CC(=O)Nc1c(Br)cc2c(c1Br)C(=O)c1ccccc1-2 1704653 APSWWZRTBIAUMH-UHFFFAOYSA-N 395.050 4.381 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2)cc1 2723015 WJBRPACCAHWTSA-UHFFFAOYSA-N 395.484 4.088 0 40 GIAB Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1 3413202 SYXAIJGEZLTDRA-UHFFFAOYSA-N 387.439 4.465 0 40 GIAB COc1ccc(-c2nc(NC(=O)COc3cccc(C(C)=O)c3)sc2C)cc1 3554279 SBZZEWMVEWVDKP-UHFFFAOYSA-N 396.468 4.347 0 40 GIAB O=C(O)[C@@H]1CS[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1 4558090 BPHGDLZTRUYOOJ-JKSUJKDBSA-N 384.284 4.361 0 40 GIAB Cc1ccc(C(=O)n2nc(NCc3ccccc3)nc2NCc2ccccc2)cc1 4723802 HNMIGZZMWVFMDR-UHFFFAOYSA-N 397.482 4.499 0 40 GIAB Cc1ccc2cc(CN(C(=O)c3ccco3)C3CCCC3)c3nnnn3c2c1C 4879654 KMCHMGCGCSHWDH-UHFFFAOYSA-N 389.459 4.072 0 40 GIAB CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3OC)=NN12 5093606 HATSPIFVBIEQDP-HXUWFJFHSA-N 377.488 4.051 0 40 GIAB O=c1nc(SCc2ccccc2Cl)c2c(n1Cc1cccnc1)CCC2 5264370 DKQMNMJJULBNMV-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB COCCNC(=S)Nc1cc(C(F)(F)F)ccc1NC1CCCCC1 6508646 LBWQTXINDOJFAB-UHFFFAOYSA-N 375.460 4.383 0 40 GIAB CC(=O)NCCc1ccc(C(=O)COc2ccc(Cl)c3ccccc23)cc1 6651985 MTMLTZFNGIMVBB-UHFFFAOYSA-N 381.859 4.434 0 40 GIAB COc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1 6679173 PYDDQNXLVTYWPI-BFUOFWGJSA-N 397.475 4.492 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)CSc2ccc3ccccc3c2)[C@@H]1C 6764078 FJCSVQZUHSWFGM-JXXFODFXSA-N 385.529 4.416 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)COc3ccccc3F)n2c1 6971086 IFHARNZUUOPCEW-UHFFFAOYSA-N 375.403 4.466 0 40 GIAB CCc1nc2ccccc2c(C)c1C(=O)OCc1cc(=O)oc2cc(O)ccc12 7440601 OARQBQABXOQKIY-UHFFFAOYSA-N 389.407 4.275 0 40 GIAB Cc1ccc(SCCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 7740201 WHYRMLKEFNIOKU-HXUWFJFHSA-N 383.513 4.214 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)c1 7780978 QMHQCVNPLLTMDI-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB Cc1ccc(C(C)C)cc1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 7831378 AEKFRTFTMMKHFD-UHFFFAOYSA-N 377.488 4.342 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(NC2CC2)s1 7853794 GOQHNLBEEYMPGH-VIFPVBQESA-N 398.941 4.202 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)C(=O)O1 8191895 DAMCWQGPLDUPPO-FZKQIMNGSA-N 390.468 4.212 0 40 GIAB CC(C)CCNC(=O)NC(=O)COc1ccc(-c2nc3ccccc3s2)cc1 8560490 AJTPMAJHQSAYTP-UHFFFAOYSA-N 397.500 4.214 0 40 GIAB Cc1nc2cc(C(=O)Nc3nnc(C4CC4)s3)ccc2n1-c1ccccc1 8719537 ANCIHYBXIIUTDS-UHFFFAOYSA-N 375.457 4.315 0 40 GIAB COc1cccc(-c2nn([C@H](C)c3ccccc3)c(=O)c3nc(C)sc23)c1 8955921 IKNAXTDMBWVKEX-CYBMUJFWSA-N 377.469 4.446 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)N(CC)C(=O)C(C)(C)CO2 8959431 QINVAEDGYPZIFU-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(-n2cnc3ccccc32)cc1 9338881 TYKWYCMURGESSX-UHFFFAOYSA-N 399.450 4.069 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@H](C)c1cccs1 10042726 IXWNOKBKCBDTRF-CQSZACIVSA-N 378.501 4.371 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)no2)nnc1-c1ccc(C(C)(C)C)cc1 11811651 KAAIJTQBBHFJIU-UHFFFAOYSA-N 399.520 4.290 0 40 GIAB Cn1c(CCC(=O)N[C@@H](Cc2ccsc2)c2nccs2)nc2ccccc21 12087884 WZMNGNQXRNVRTD-INIZCTEOSA-N 396.541 4.124 0 40 GIAB Cc1nc(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c3c(sc2n1)CCC3 12631626 DBNXKPRIHSGHDA-TXEJJXNPSA-N 375.563 4.085 0 40 GIAB COc1ccc(CC(=O)NCCc2ccc(-c3csc(C)n3)cc2)c(OC)c1 12741368 JJHLFCQEIMVFTP-UHFFFAOYSA-N 396.512 4.037 0 40 GIAB O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccc(F)c1 12756071 ZHANKQOXQDWYEI-UHFFFAOYSA-N 385.420 4.271 0 40 GIAB COc1ccc(CCC2CCN(CC(=O)Nc3ccc(F)cc3F)CC2)cc1 12780789 BTJHEIHLAGLPIH-UHFFFAOYSA-N 388.458 4.257 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)N[C@H](C)c3ccccc3C)ccc2c1 12784504 VABKFJAFSMEILT-GOSISDBHSA-N 376.500 4.466 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12858027 QSJVDNQCYMADDC-BESKYLIDSA-N 379.456 4.233 0 40 GIAB Cc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCc2ccco2)cc1 13115402 VZVSMDNIXJOMNE-GUMUIFIISA-N 386.451 4.232 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc2c(c1)OCCCO2 14093426 WHWFNJWXWGHSQA-UHFFFAOYSA-N 383.835 4.248 0 40 GIAB O=c1c2sc(-c3ccccc3)cc2ncn1Cc1nnc(-c2ccccc2)o1 14200153 DQYXQQUCKNGAOM-UHFFFAOYSA-N 386.436 4.223 0 40 GIAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc(F)c(F)c3)ccc12 15370713 NNYZYWQDBXYGPF-GFCCVEGCSA-N 387.382 4.430 0 40 GIAB CCOc1ccc(-n2c3c(c(SCc4ccccc4)nc2=O)CCC3)cc1 15840492 OCVSEDMJONZWAT-UHFFFAOYSA-N 378.497 4.412 0 40 GIAB Cc1ccc(OCc2nc(C)c(C(=O)NCCc3ccc(F)cc3)s2)cc1 17641091 VMASCYSTLYIXMU-UHFFFAOYSA-N 384.476 4.451 0 40 GIAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1 18084777 XLHLICYPVUTZGQ-RCDGMEKDSA-N 381.516 4.079 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccc(-c3ccc(C)cc3)cc2)(C(N)=O)C1 19501183 BRTBMLDVARFHKU-XMMPIXPASA-N 378.516 4.099 0 40 GIAB CCC[C@@H](C(=O)N1CCC[C@@H]1c1ccc(OC)cc1OC)n1nc(C)cc1C 19501786 MWXUIOYZGIJGBB-UXHICEINSA-N 385.508 4.222 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(-c3nn4cnnc4s3)cc2)cc1Cl 20609803 FIORGJCNEZGQOL-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)c1 20767736 VHFHRALQPSXABE-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(F)cc1Br 23198253 VISYINIUMOIAAM-UHFFFAOYSA-N 392.249 4.450 0 40 GIAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1sc2ccccc2c1Cl 23874442 YQGRMWLFSBWJIB-UHFFFAOYSA-N 388.876 4.182 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccncc1 24758177 XUCAWECOVQNGMS-SFHVURJKSA-N 396.372 4.496 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N[C@H]3CCOc4ccccc43)c2C)cs1 24924832 SDUWFPSTDFNDMT-SFHVURJKSA-N 381.501 4.177 0 40 GIAB CCn1nc(C)c2c(C(=O)N[C@@H](C)c3ccc(-n4cccc4)cc3)cc(C)nc21 28240645 TYEFAFHECNVILG-INIZCTEOSA-N 387.487 4.350 0 40 GIAB Cc1ccc(C)c(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 30850676 PMFPEMPMNZAOJO-UHFFFAOYSA-N 386.495 4.457 0 40 GIAB CCOc1cccc2sc(NC(=O)Cn3c(CC)nc4ccccc43)nc12 35316944 QYZBTCOEUJPREI-UHFFFAOYSA-N 380.473 4.246 0 40 GIAB O=C(NCCCCN1CCO[C@@H](c2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 36700055 RVVIHGYYLIEVLN-ZFDSFTMVSA-N 396.575 4.173 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cn(Cc4ccccc4)nn3)n2)cc1 40040349 KUPGDSPWYJMVNZ-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB O=C(CCS(=O)(=O)C1CCCC1)Nc1ccccc1SCC(F)(F)F 40120547 JTSQFHWOAITRDK-UHFFFAOYSA-N 395.468 4.027 0 40 GIAB Cc1cc(CN2CCC(CNC(=O)CSc3ccc(F)cc3)CC2)c(C)o1 43972673 XTHIADYRKFUCJI-UHFFFAOYSA-N 390.524 4.156 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N(Cc1ccsc1)Cc1ccccn1 44446120 NCBCNMARFVUZMS-UHFFFAOYSA-N 384.935 4.249 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 51315339 MOXALMKKQBFLGJ-UHFFFAOYSA-N 378.306 4.301 0 40 GIAB O=C(/C=C/c1cccc2cccnc12)NCc1cnn(-c2ccc(F)cc2F)c1 52056133 UHWXZCAYJPQEAP-RMKNXTFCSA-N 390.393 4.028 0 40 GIAB Cc1nc2ccc(C(=O)Nc3cccc(C(=O)N4CCCCC4)c3)cc2nc1C 54590822 ANPMYRMGWIKVDX-UHFFFAOYSA-N 388.471 4.125 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCC[C@@H]1c1cccs1 57625141 VWPAOYZFBAGUHT-OAHLLOKOSA-N 385.514 4.178 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1N1CCCCC1 57869688 QLFBGESUTABJOJ-UHFFFAOYSA-N 381.476 4.112 0 40 GIAB CC(=O)Nc1cccc2c1CCN(C(=O)c1cnc(-c3ccccc3F)s1)C2 62270678 BEBAZTLZBIRFRD-UHFFFAOYSA-N 395.459 4.106 0 40 GIAB Cc1c(C(=O)NCCc2ccc(O)cc2)sc2nc(C(F)(F)F)ccc12 65102693 NAFSCNKXCWPUMO-UHFFFAOYSA-N 380.391 4.302 0 40 GIAB Cc1ccccc1-c1nc(C(=O)OCCc2c[nH]nc2C(F)(F)F)cs1 67628088 BCTCRBKMJUDNGF-UHFFFAOYSA-N 381.379 4.260 0 40 GIAB COc1c(Br)cc(C(F)(F)F)cc1I 71793129 WQLGCGOGNQCFJK-UHFFFAOYSA-N 380.929 4.081 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC[C@H]2CCCO2)cc1Cl 71808653 PRYPUVRSXLWLSG-GOEBONIOSA-N 393.915 4.045 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2cccs2)CC1 77099795 GMXSXOIRDJASQB-UHFFFAOYSA-N 389.464 4.476 0 40 GIAB CC[C@@H](C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1ccccc1 77101135 QOAMUCFVWRWKJV-OAHLLOKOSA-N 377.410 4.225 0 40 GIAB Cc1csc(C(=O)N[C@@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200379 OTIHNJKBLJOKSL-CVEARBPZSA-N 376.453 4.485 0 40 GIAB COCCn1c(C(=O)N2CCO[C@H](c3ccccc3)C2)cc2cc(Cl)ccc21 95480690 JXXNPFOIXOQQBD-NRFANRHFSA-N 398.890 4.155 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1ccccc1Cl 95482309 YLHKCHXOOWZKFY-LBPRGKRZSA-N 391.880 4.268 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3cnn(C4CCOCC4)c3C)n2)cc1 95980891 OAMZFJZKMRZUHY-UHFFFAOYSA-N 396.516 4.481 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CCOc3cccc(C)c3)C2=O)c(OC)c1 96401661 XBOQCEDMDDADDF-XDHOZWIPSA-N 399.468 4.128 0 40 GIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2CC[C@@H]3C2)cc1OC 101940714 SNUBHAJWZFBQHA-HQAIEWHKSA-N 375.515 4.106 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC 216384743 KOEWLAQTWCZXNR-HNNXBMFYSA-N 391.895 4.400 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219322606 XDLXMQOGPHLGKW-MRXNPFEDSA-N 385.851 4.206 0 40 GIAB O=C(CSC1CCCC1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220891841 XIHRICYALQXISB-AWEZNQCLSA-N 391.562 4.255 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 222457461 VZPSGFHHSAEZGD-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CC1CCN(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)CC1 222704821 SUFAUDLRFHVIEM-GOSISDBHSA-N 394.515 4.181 0 40 GIAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 223792065 HHJDYOXBIQUYKD-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224422620 DAGJIFJXLGZBOR-FQEVSTJZSA-N 384.495 4.090 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225606968 UZPJPNVAPASMFC-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB CCOc1ccc(CNC(=O)COc2cccc(C(F)(F)F)c2)cc1OCC 225813087 ULUDOIXIVXCQOG-UHFFFAOYSA-N 397.393 4.198 0 40 GIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)c1cnn(Cc2ccccc2)c1 225888644 AIANIWLDWSWMGS-CQSZACIVSA-N 396.288 4.285 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@H](C)Cn3nc(C)cc3C)[C@@H]3CCCC[C@H]32)cc1 257367442 UBRIEDXZEDMPKT-ROJNSIPKSA-N 395.547 4.233 0 40 GIAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(F)c1 408622235 OTGVXZJXCWHWPJ-UHFFFAOYSA-N 377.872 4.206 0 40 GIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CC(C)C)cc3n2)cc1 408627550 LNCHRMBOONIYMW-UHFFFAOYSA-N 395.532 4.150 0 40 GIAB O=C(O)c1sc2ccccc2c1CN1CC[C@H](c2ccccc2)[C@H](CO)C1 659797162 GTTUOFPMQRJSIM-DLBZAZTESA-N 381.497 4.198 0 40 GIAB O=C([C@H]1CCCN(Cc2csc(C3CCCC3)n2)C1)N1CCC(F)(F)CC1 2298205624 YITBSVNPFAONAJ-INIZCTEOSA-N 397.535 4.270 0 40 GIAB CC(C)(C)NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 650767 GPKBUPNMIKWRDO-UHFFFAOYSA-N 395.450 4.268 0 40 GIAB COc1ccc(-n2ncc3c(Nc4ccc(OC)c(Cl)c4)ncnc32)cc1 756744 JUHSCKFRDYSOPZ-UHFFFAOYSA-N 381.823 4.230 0 40 GIAB COCC(=O)N(Cc1ccco1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1 830304 DIAUBSZNLJMZIW-UHFFFAOYSA-N 398.503 4.213 0 40 GIAB COc1ccc(-c2csc(N(C)C(=O)c3c(OC)cccc3OC)n2)cc1 932875 JVZZSXOXACQLSD-UHFFFAOYSA-N 384.457 4.113 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3ccccc3n2)cc1 997415 RGVHRTBJVKGVCC-SFHVURJKSA-N 376.456 4.209 0 40 GIAB O=C(NCc1ccccc1)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1 1369028 QPGICWBLGNPWNH-FGZHOGPDSA-N 381.495 4.211 0 40 GIAB CC(=O)c1ccc(-n2c(=O)n(-c3ccccc3)c3nc4cc(C)ccc4nc32)cc1 1585500 OXTJEXRYONABLP-UHFFFAOYSA-N 394.434 4.236 0 40 GIAB CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3)C(=S)N21 2140127 MVQQRGBWMFATAM-AZUAARDMSA-N 375.497 4.423 0 40 GIAB biogenic c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)cc1 2251784 HOYDVYKTNYCIJF-UHFFFAOYSA-N 380.407 4.407 0 40 GIAB CC(C)Sc1nnc2n(C(C)C)c3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 2257982 HJYWKINDOJPOPX-UHFFFAOYSA-N 382.533 4.473 0 40 GIAB CCn1nc(C(=O)Nc2ccccc2Oc2ccccc2)c2ccccc2c1=O 2617795 UWWDARKAFDUAHH-UHFFFAOYSA-N 385.423 4.461 0 40 GIAB CCN(CC)c1ccc2cc(-c3nnc(NCc4ccco4)s3)c(=O)oc2c1 2956134 CVXOJVANAIEVGE-UHFFFAOYSA-N 396.472 4.363 0 40 GIAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cc(Cl)cc(Cl)c1 3222842 KCHMGUIRPCNQME-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1Cc1cccs1 3410565 QHRRHACJBDEQJE-UHFFFAOYSA-N 383.498 4.481 0 40 GIAB C[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)c1ccccc1 3489123 OHLYJJHSAIMIII-KRWDZBQOSA-N 387.435 4.126 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)COc2cc(Cl)ccc2Cl)c(C)c1 4316217 SMYIZTJBUGFCJF-UHFFFAOYSA-N 395.286 4.052 0 40 GIAB CC1=C(c2nc(-c3ccc(C)cc3)no2)[C@@H](c2cccc(C)c2)NC(=S)N1 4483836 QFWYYIZJUSDUPN-GOSISDBHSA-N 376.485 4.303 0 40 GIAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(F)cc2)cc1Cl 4544784 ZVRPQARCPREMQO-UHFFFAOYSA-N 391.826 4.322 0 40 GIAB CC1(C)[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC[C@]1(C)C(=O)O 4558247 MERRTABSCVMATK-BLLLJJGKSA-N 375.799 4.320 0 40 GIAB COc1ccccc1CNC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 5147360 DWBFHCGJGCNPMK-UHFFFAOYSA-N 395.459 4.069 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@H]2c1ccccc1 5163355 VEELQIXZSCAPOE-IBGZPJMESA-N 393.406 4.178 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N[C@H]2CCCc3ccccc32)cc1 5262925 JSUPXIKVVVDPDD-FQEVSTJZSA-N 393.512 4.167 0 40 GIAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cccc2ccccc12 5318441 WNAAORLLOMDFET-UHFFFAOYSA-N 389.480 4.129 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(CNc3cc(C)ccc3C)n[nH]2)cc1 5448224 YBAXTIGJKYCRPT-UHFFFAOYSA-N 381.505 4.073 0 40 GIAB COC(=O)COc1nc(SC)nc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 5481469 RAPVTNFPIJMRKE-SNVBAGLBSA-N 380.535 4.116 0 40 GIAB CC(C)c1nnc(NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)s1 5562550 FUMIDEGYKRXXAN-UHFFFAOYSA-N 386.399 4.038 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc(C)c1Cl 7504606 CTTRMSRMQKDUHW-MRXNPFEDSA-N 390.886 4.212 0 40 GIAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 7616019 GMVYFTRIBZNVST-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB CC(C)n1ncc2c(C(=O)NCCSc3ccccc3)cc(C3CC3)nc21 8132910 IHBIAKAFJQYPPL-UHFFFAOYSA-N 380.517 4.412 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(-c3ccccc3F)n2CCc2ccccc2)C(=O)O1 8323881 ZUQJKFLZLOEEMW-KSSFIOAISA-N 397.475 4.123 0 40 GIAB COc1ccc(Cl)cc1C(=O)N(Cc1nnc(-c2ccccc2)o1)C(C)C 8393288 BVTKDYJMVYTCEM-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB COc1cccc(CN(C)C(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 8749029 LASCVCLFFFCDNQ-UHFFFAOYSA-N 380.469 4.281 0 40 GIAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 8753261 PVAJZOAETQNGNL-UHFFFAOYSA-N 394.496 4.293 0 40 GIAB Cc1ccc(-c2nnc3sc(-c4cc(Cl)ccc4Cl)nn3c2=O)cc1 8991715 RTGPANXGOZZRMD-UHFFFAOYSA-N 389.267 4.495 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cccc(-n2cnc3ccccc3c2=O)c1 9913728 YXFFTWKCBXFBBP-UHFFFAOYSA-N 375.815 4.291 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)c1ccc2c(c1)C(=O)c1ccccc1-2 11606030 UGOKPBAOGQBVTK-UHFFFAOYSA-N 393.446 4.073 0 40 GIAB Cc1ccc(-n2nc(C)cc2OS(=O)(=O)c2cccc3ccccc23)cc1 11851954 NCLSOHZRMHKKPF-UHFFFAOYSA-N 378.453 4.410 0 40 GIAB O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccc(Cl)cc2)o1 12179244 VZYSEZHPGHUWRS-UHFFFAOYSA-N 386.864 4.215 0 40 GIAB c1csc(-c2nc(NC[C@@H]3Cc4ccccc4O3)ncc2-c2cnccn2)c1 12184748 DRGKOOQQFYWCCB-HNNXBMFYSA-N 387.468 4.078 0 40 GIAB CC(=O)NC1(c2ccccc2F)CCN(Cc2[nH]c3ccc(F)cc3c2C)CC1 12328845 GMFYLVBAWIPQSB-UHFFFAOYSA-N 397.469 4.382 0 40 GIAB Cc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1N1CCCC1=O 12560823 IMNLFAXFIVWFFH-UHFFFAOYSA-N 386.517 4.156 0 40 GIAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2ccc(CC)cc2)s1)C1CC1 12768527 QULHMWBQSTZAKF-LBPRGKRZSA-N 389.546 4.369 0 40 GIAB FC(F)(F)c1nnc2ccc(N(Cc3ccco3)Cc3cccs3)nn12 12976732 LHXRPMIAUCUBPL-UHFFFAOYSA-N 379.367 4.004 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@@H](C)c1ccc(Cl)cc1 13001744 FFVCNUMNWLJWCI-ZDUSSCGKSA-N 381.863 4.203 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 14007075 RCNXMXOMUAOOFH-OAHLLOKOSA-N 386.879 4.372 0 40 GIAB CN(C[C@H]1COc2ccccc2O1)C(=O)COc1ccccc1-c1ccccc1 14067893 OLNYAXFTECDCIT-IBGZPJMESA-N 389.451 4.031 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(OC(C)C)cc2)N2CCCC2)cc1 17911462 RONNJROAXRRVPD-JOCHJYFZSA-N 382.504 4.049 0 40 GIAB biogenic Cc1ccc(C(=O)Oc2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)cc1 17986633 PZRSGUPWTNJKHN-XPGWFJOJSA-N 377.440 4.140 0 40 GIAB OC1(c2ccc(F)cc2)CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1 19345103 RLFVUVFGGHRVSF-UHFFFAOYSA-N 393.384 4.204 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@H](c2cc3ncccc3cn2)C1 19499384 PHMACDUSMQPJLY-LAUBAEHRSA-N 393.462 4.333 0 40 GIAB CCC(CC)C(=O)N1CCC[C@@](Cc2ccccc2-c2ccccc2)(C(N)=O)C1 19500128 OQLQTPVEKARSJK-VWLOTQADSA-N 392.543 4.426 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1F)N(CC1=CCCOC1)CC2 19550683 VYOLBHVGJYRKLK-HSZRJFAPSA-N 383.463 4.137 0 40 GIAB CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCCCO3)nc1-c1ccccc1 19623978 RQZJAUJKCHVJTE-UHFFFAOYSA-N 394.452 4.426 0 40 GIAB CCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccc(OC(F)F)cc1 19911270 AIXTVEVWOZIKCO-UHFFFAOYSA-N 392.793 4.337 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4cccc(C)c4)nc3C2)c(OC)c1 20102002 YRYCJVLLCWJYNI-HNNXBMFYSA-N 389.455 4.459 0 40 GIAB Cc1cc(OCC(=O)NCc2ccc(OC(C)C)cc2)ccc1Br 20487282 YDDQVGPNVXHPIF-UHFFFAOYSA-N 392.293 4.240 0 40 GIAB Cc1ccc([C@@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc1 20632504 NGVWDEXHLJFUAA-INIZCTEOSA-N 380.517 4.484 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCCCC3)c(O)n2n1 22853038 NJVCXFZZUTZEGR-OAHLLOKOSA-N 376.913 4.288 0 40 GIAB NC(=O)c1cccc(NC(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)c1 25576753 NMAOZIHLHNQITM-JKSUJKDBSA-N 379.485 4.308 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1C 27744023 IHHSGEIFWGBTES-GFCCVEGCSA-N 387.823 4.113 0 40 GIAB CN(C)c1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1 27921212 QRGNOWIPNISMOQ-UHFFFAOYSA-N 399.292 4.012 0 40 GIAB Cc1cc(OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc(C)c1Br 30853550 MOZINMHBUGJBCM-ZDUSSCGKSA-N 380.257 4.461 0 40 GIAB c1ccc2c(c1)N[C@@H]([C@@H]1[C@H]([C@@H]3Nc4ccccc4S3)O[C@H]3CCCN31)S2 31852378 SKSITQFSDMBHNB-CENDIDJXSA-N 383.542 4.264 0 40 GIAB NC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1Cl 31955039 ZOMVIDCTEKSNSY-UHFFFAOYSA-N 391.814 4.499 0 40 GIAB COc1ccc2cc(CNc3ccccc3SCC(N)=O)c(Cl)nc2c1 32797313 BSLAZYXRXJWCAE-UHFFFAOYSA-N 387.892 4.086 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccccc3)c2)cc1C 32930123 OMIYJPGZNMXIJI-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(-c2noc(Cc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1 33298168 RHBCLSLUJDLRJJ-UHFFFAOYSA-N 377.425 4.488 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2nc(-c3ccccc3)no2)CC1 35476114 SDCDCMOPJGDAAC-UHFFFAOYSA-N 377.444 4.041 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCCC3)ccc2C)c1 38752382 BBVVOKIATKKJGY-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB FC(F)(F)c1cnc(NCc2ccc(CN3CCOCC3)cc2)c(Cl)c1 39982743 QEJVAWZKOKYZPP-UHFFFAOYSA-N 385.817 4.198 0 40 GIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3c(C)noc3C(C)C)cc2)c1C 40090345 TVBISBYRGLPPLU-UHFFFAOYSA-N 396.447 4.030 0 40 GIAB CCOc1nnc(CSc2nnc(Nc3ccccc3OCC)s2)s1 40157818 NQNIMRDAJLKPHF-UHFFFAOYSA-N 395.535 4.223 0 40 GIAB O=C(Nc1c(F)cccc1F)c1cc(=O)c(OCc2ccc(Cl)cc2)co1 40283716 UYHGQMRAJWXTFU-UHFFFAOYSA-N 391.757 4.403 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875295 AXRDOEPQBNLORC-JOCHJYFZSA-N 380.532 4.455 0 40 GIAB O=C(NCc1ccco1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2 44902910 NZPHWVQAHXXTFX-NRFANRHFSA-N 392.499 4.391 0 40 GIAB COc1ccc(CCC(=O)N(C)Cc2cc(Br)cs2)cc1OC 48327394 HWYKXBLOWWKPFK-UHFFFAOYSA-N 398.322 4.119 0 40 GIAB O=C(NCc1coc(-c2cccs2)n1)N1CC=C(c2ccc(O)cc2)CC1 54394852 RFDDGTXVETYKEB-UHFFFAOYSA-N 381.457 4.108 0 40 GIAB O=C1c2ccccc2N[C@H](c2cccc3c2OCO3)N1c1ccc(Cl)cn1 54702851 BHRPFSFYPUAEET-IBGZPJMESA-N 379.803 4.235 0 40 GIAB CCCCOc1cccc(C(=O)N2CCN(c3c(N)cccc3Cl)CC2)c1 57331946 JTXBYSKNRNCTBY-UHFFFAOYSA-N 387.911 4.064 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 58277801 HHXYOXCCYLGTHX-GOSISDBHSA-N 380.423 4.313 0 40 GIAB COc1ccc(Cl)cc1NCC(=O)N1CCC(c2nc3ccccc3o2)CC1 60556060 UMLIWMPUMHIQKP-UHFFFAOYSA-N 399.878 4.308 0 40 GIAB CC(=O)Nc1cccc(NC(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)c1 67254777 IVGOEYBWBRASCJ-SFHVURJKSA-N 391.830 4.043 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)NC[C@H](Nc3ccccc3)C(C)C)c12 69589128 CQHHIIDJDPGAQM-FQEVSTJZSA-N 391.519 4.021 0 40 GIAB O=C(NCC1CCN(c2ccncc2)CC1)Nc1ccc(C(F)(F)F)cc1 70928949 MLTVMVNUQGSYCY-UHFFFAOYSA-N 378.398 4.139 0 40 GIAB Cc1nc(C(=O)N2CCC(c3cccc(Cc4ccccc4C)n3)CC2)co1 72350457 LBILKHYIANUBRR-UHFFFAOYSA-N 375.472 4.297 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359602 IETMUVRZXXHAAI-KRWDZBQOSA-N 392.890 4.141 0 40 GIAB COc1cc(Cl)c(S(=O)(=O)Nc2cnc3ccccc3c2)cc1Cl 72414259 NIDFGZPMOYYPTJ-UHFFFAOYSA-N 383.256 4.351 0 40 GIAB COc1ccc(CCNC(=O)N(CCc2cccs2)Cc2ccco2)cc1 77184034 CTSUNJWKSADNHI-UHFFFAOYSA-N 384.501 4.347 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N(Cc1ccccc1)C[C@H](O)c1ccco1 84535608 LVQIBWXPTCPWQA-FQEVSTJZSA-N 388.423 4.311 0 40 GIAB COCCN1C(=O)[C@@H](c2ccccc2)CC12CCN(Cc1ccc(C)s1)CC2 96061350 CRBBETIQHLSYSR-OAQYLSRUSA-N 398.572 4.054 0 40 GIAB CCCN(C(=O)[C@@H](C)c1cccs1)C1CCN(c2cc(C)nc(C)n2)CC1 97002381 HQHGXDFTNJVBIB-INIZCTEOSA-N 386.565 4.166 0 40 GIAB COc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccccc2OC)cc1 100425888 IXFVKFLUZIIHDJ-NHCUHLMSSA-N 394.515 4.019 0 40 GIAB CCCN(CCC)C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354214 BHOBIOKGMMYTKP-UHFFFAOYSA-N 377.488 4.193 0 40 GIAB COCCn1c(-c2ccc(Br)cc2)cs/c1=N/c1cccnc1 102764033 BIWRARHVOZJWIM-LVZFUZTISA-N 390.306 4.253 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1C 136690143 RJMNKSFLWUARRN-FPDPHYFHSA-N 388.467 4.257 0 40 GIAB O=C(COCc1ccccc1)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219329733 QMEDTHRQQDDVAI-LJQANCHMSA-N 377.456 4.188 0 40 GIAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCc1ccc(C)cc1 222829633 ITIWQURKKXCRNX-QGZVFWFLSA-N 386.923 4.482 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223035041 XLOQJUKUKOEYFL-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)cc1 223779122 PKDZZOCILVWOSB-UXHICEINSA-N 378.501 4.089 0 40 GIAB S=C(NC[C@H]1CCCO1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223900146 VRFGVDBTGJXNQY-LJQANCHMSA-N 378.501 4.444 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(C)c(Cl)c1 224169278 JRJWUBUCWWUVIS-QGZVFWFLSA-N 377.868 4.010 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2=CCCCC2)c1 225102619 KFAYIOCQUUGFOZ-ZHZULCJRSA-N 380.513 4.444 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225192141 HCZJRBNDIOJWIO-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB COc1cc(NC(=O)COc2c(C)cc(C)cc2Cl)cc2sc(N)nc12 226312435 MOCRKOZKFKYOSX-UHFFFAOYSA-N 391.880 4.175 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@H](c2ccccc2)[C@@H](c2ncon2)C1 238828615 FJBIVAZOWQEKBL-SJORKVTESA-N 392.846 4.228 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(Cc1ccncc1)CCO2 257242520 ICXQLZGAHPVJTC-VABKMULXSA-N 384.495 4.226 0 40 GIAB Cn1cc(CN2CCC(c3cncc(Nc4ccccn4)n3)CC2)c2ccccc21 257279793 OIEXBUWMLIKTFZ-UHFFFAOYSA-N 398.514 4.487 0 40 GIAB Cc1noc(C)c1-c1cncc(CC[C@H]2CCCN2C(=O)c2cccc(F)c2)n1 257302565 SDJUONMEJGDIIB-LJQANCHMSA-N 394.450 4.125 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 409156528 ODDMBZXEKAWQDZ-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411424 WNQBSTVJDXBESN-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB Cc1c(-c2nc(-c3ccccc3OC3CCC3)no2)cnn1C1CCOCC1 528257765 JOFMASHYVGVGQQ-UHFFFAOYSA-N 380.448 4.191 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H]1Cc2ccccc2[C@@H]1C 585100354 UDZCENHPWZSNFA-OXJNMPFZSA-N 377.488 4.081 0 40 GIAB C[C@@H]1C[C@H]1c1noc(CC2CCN(c3ccnc(-c4ccccc4)n3)CC2)n1 651425721 VBZOXAFKHSCBEE-CRAIPNDOSA-N 375.476 4.109 0 40 GIAB CC/C=C/c1c(OC)cc(=O)oc1C[C@@H](CCC)c1c(OC)cc(=O)oc1C 1534679509 QAOMGVDFBNZRMP-TUPIDYKKSA-N 388.460 4.468 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)CCc2cccnc2)CN1c1ccc(F)cc1 1615125183 ZNYOEGBJOVDFJF-HSZRJFAPSA-N 381.495 4.203 0 40 GIAB O=C(NC[C@H](O)CCc1ccccc1)N[C@H]1CC[C@H](c2ccc(Cl)cc2)C1 1682006605 NKLVGWWDRNQIAH-SESVDKBCSA-N 386.923 4.269 0 40 GIAB COc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1ccccc1 866271 VZQRFQYVIXTFGN-UHFFFAOYSA-N 385.485 4.084 0 40 GIAB Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3C)n(C)n2)c(C)c1 867426 FVYVKXCJOIAXEJ-UHFFFAOYSA-N 376.460 4.158 0 40 GIAB COc1cc2cc(C)c(SCC(=O)Nc3nc(C)cs3)nc2cc1OC 933039 RQBMNEIMSPMJRO-UHFFFAOYSA-N 389.502 4.056 0 40 GIAB Cc1ccc(C)c(NC(=O)C[C@H]2SC(Nc3ccccc3Cl)=NC2=O)c1 1623951 FZIWAIYGXCODCO-MRXNPFEDSA-N 387.892 4.396 0 40 GIAB O=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1cccc2ccccc12 4358038 GKTMHMAODOGPMF-ZDLGFXPLSA-N 389.323 4.001 0 40 GIAB CCCCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cn1 4400385 UJJQBUYHEJPDQP-ZDUSSCGKSA-N 375.856 4.131 0 40 GIAB O=c1c(Cl)c(NCCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2 4927251 OLGCKMFAYIEKBN-UHFFFAOYSA-N 383.923 4.477 0 40 GIAB O=C(c1cccc(F)c1)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2 5158541 VNFACUMJHRYIQV-HARLFGEKSA-N 397.446 4.063 0 40 GIAB CCc1ccc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 5717105 VJEDPWOBMBNAPX-UHFFFAOYSA-N 386.455 4.309 0 40 GIAB CCN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1cccc2ccccc12 6144853 BPTKNLMYEGRZRE-UHFFFAOYSA-N 394.422 4.132 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2csc(NCc3ccccc3)n2)cc1 6373380 ZZADGOBYOQONHI-OAHLLOKOSA-N 395.484 4.248 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1oc2ccc(Cl)cc2c1C)N(C)C 6747983 SUUFFJDFIFISSF-QGZVFWFLSA-N 386.879 4.436 0 40 GIAB COc1ccc(NC(=O)c2ccc(Br)o2)cc1Br 6846936 OPXRDAWZTBTVNU-UHFFFAOYSA-N 375.016 4.066 0 40 GIAB Cc1cc(NC(=O)CSc2nc(C)nc3ccccc23)n(-c2ccccc2)n1 6881802 LRLZZLQPFBTLPQ-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 6963995 CBSSJKDNPDUHAR-XDHOZWIPSA-N 397.452 4.013 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 6964151 DENKKCMCDZPPQS-LFIBNONCSA-N 386.835 4.235 0 40 GIAB CCOc1ccc(CC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc1 7614747 MBTKJIIDHPSKAB-UHFFFAOYSA-N 398.484 4.407 0 40 GIAB Cc1sc2nc(CN3CCCC3)nc(Oc3ccc4c(c3)OCO4)c2c1C 8156456 IEIBKIJDYBFTEB-UHFFFAOYSA-N 383.473 4.425 0 40 GIAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)COc1ccccc1 8323781 AUJRVMRZVXDGCO-UHFFFAOYSA-N 384.457 4.107 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)n1cccc/c1=N\C1CCCCC1 9049564 UOXOZSACNJWJCQ-HEHNFIMWSA-N 382.489 4.106 0 40 GIAB COc1ccc(Nc2nc(NCCCc3ccccc3)nc3nccnc23)cc1 9074396 XZZQRNNRKCPLHK-UHFFFAOYSA-N 386.459 4.217 0 40 GIAB Cc1[nH]c(SCc2cc(=O)oc3cc(O)ccc23)nc1Cc1ccccc1 9946648 FPXXBJLLFAZPBR-UHFFFAOYSA-N 378.453 4.413 0 40 GIAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCc2sccc2C1 10923888 DHVWGHLXRGISOL-UHFFFAOYSA-N 386.480 4.194 0 40 GIAB Cc1cc(NC(=O)COc2cc(Cl)ccc2Cl)ccc1N1CCCC1=O 11683946 GPFZGYKXSSKSHX-UHFFFAOYSA-N 393.270 4.446 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3nc2C)CC1 11763648 ZHPUOVINGAFALO-UHFFFAOYSA-N 395.890 4.168 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1 12087514 DROSQCJZRIFHBA-JWWGGVBKSA-N 381.520 4.418 0 40 GIAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccccc32)cc1 12124598 SEQMHHWIPXAEDN-QPPBQGQZSA-N 397.434 4.044 0 40 GIAB C[C@H](C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21)c1ccccc1 12220870 YRAZIAADJLTQPK-HRAATJIYSA-N 386.499 4.472 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226482 RGWYAWVCFQNFHM-UHFFFAOYSA-N 392.377 4.380 0 40 GIAB CCc1nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2c2c1CCCC2 12249825 DEXCCEQDXAFTEQ-UHFFFAOYSA-N 380.469 4.279 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)s1 12544894 OQPQWAUSMMNZCD-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB Cc1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2cnn(C(C)C)c2n1 12808766 CTGZSRABBCZPHC-UHFFFAOYSA-N 392.381 4.149 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)c(OC)c1 12820654 BYQQEYTVOVVPKQ-GOSISDBHSA-N 383.423 4.230 0 40 GIAB CCC(=O)c1ccc(OCC(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)cc1 12888704 PYIJFOWTTMYUKH-FQEVSTJZSA-N 397.471 4.039 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N[C@@H]1CCc2ccccc21 12995854 HQOLPLVJAIEKLN-OAHLLOKOSA-N 380.669 4.285 0 40 GIAB Cc1nc2c(=O)n(Cc3c(F)cccc3Cl)nc(-c3ccco3)c2s1 13010591 QTOBVAGNGGNLTQ-UHFFFAOYSA-N 375.812 4.262 0 40 GIAB CCC(=O)c1ccc(OCC(=O)OCc2nc3ccccc3n2C(F)F)cc1 14121241 MNUFBKZNBLPNHQ-UHFFFAOYSA-N 388.370 4.146 0 40 GIAB O=C(NC1CCCCCCC1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 15080947 GBKULDSIRBEWEJ-QGZVFWFLSA-N 376.928 4.421 0 40 GIAB COc1cc(C(=O)Nc2cccc(SC)c2)cc(OC)c1Br 15577575 LWVXDSLSMLEGOJ-UHFFFAOYSA-N 382.279 4.441 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1cccc(C)c1 16349301 HUXDHMUSROLTCX-QFIPXVFZSA-N 377.484 4.406 0 40 GIAB O=C(C[C@@H](NCCc1ccccn1)c1ccccc1)c1cc2ccccc2oc1=O 19203779 GULTVHDJZFMIOQ-JOCHJYFZSA-N 398.462 4.334 0 40 GIAB COc1cccc(-c2ccc([C@@H]3CN(Cc4ccccc4F)CCO3)nc2)c1 19692365 FBYBSEKBVAQNKU-QHCPKHFHSA-N 378.447 4.470 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 19932116 SVLGIEFJBJTBAZ-HSZRJFAPSA-N 388.511 4.342 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)ccc1Cl 20495721 SVNGGORYSQBHHF-GOSISDBHSA-N 391.851 4.321 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 21165840 FULSQLXPMBURHO-UHFFFAOYSA-N 398.846 4.254 0 40 GIAB COc1cc(CNCCN(C)C)cc(Cl)c1OCc1ccc(Cl)cc1 22075729 ZKWPCNMFPKNJKK-UHFFFAOYSA-N 383.319 4.232 0 40 GIAB O=C(NC1CCCCC1)c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1 23411570 WMZZOJYVGJIAJC-UHFFFAOYSA-N 380.536 4.247 0 40 GIAB C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)cc1Cl 25701226 GPIXZGSRIJWWPF-LBPRGKRZSA-N 375.831 4.045 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ccc(Br)cc1 28291992 ORGPMHDPFMSEEA-IBGZPJMESA-N 387.321 4.406 0 40 GIAB O=C(c1ccccn1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 32000921 VWPZTKYDPSUVLJ-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3ccc(CC)cc3)no2)cc1 32624254 RJZKFBSRDREOHE-CQSZACIVSA-N 381.432 4.104 0 40 GIAB CCCn1c(=O)n(CC(=O)N(Cc2ccccc2)c2ccccc2)c2ccccc21 32836655 DKCXTYQEYSEUSE-UHFFFAOYSA-N 399.494 4.446 0 40 GIAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@@H]1c1ccccc1F 36620492 GVVKPTXJAYACBW-GFCCVEGCSA-N 390.299 4.176 0 40 GIAB COc1ccc(OCCOC(=O)Cc2csc(-c3cccc(C)c3)n2)cc1 36800261 MBXMVNQPXSVLGI-UHFFFAOYSA-N 383.469 4.292 0 40 GIAB CC(C)OCCCNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38858600 ITPVOPHDNXIFAK-MRXNPFEDSA-N 387.351 4.137 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1 40087684 VUGAYORRFGMHNL-UHFFFAOYSA-N 380.400 4.169 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Nc1ccc(C(F)(F)F)cc1 41105027 ZDXRCAWAJKYMGU-INIZCTEOSA-N 393.409 4.160 0 40 GIAB CN(C)c1ccccc1NC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 44081753 WHNMOZUDBQFIDQ-UHFFFAOYSA-N 386.927 4.192 0 40 GIAB O=C(NCCCSc1ccccc1)Nc1cccc(C(=O)N2CCCC2)c1 44141007 LWGFSWKFCIVCQO-UHFFFAOYSA-N 383.517 4.227 0 40 GIAB O=S(=O)(c1ccccc1)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1 52407362 WARWWIVQOLYWSR-UHFFFAOYSA-N 380.347 4.121 0 40 GIAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(c2cccc(Cl)n2)CC1 54574650 QFXXXIYGJLOWCF-UHFFFAOYSA-N 385.826 4.097 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1 57526610 KDBAKGLPYADIGR-UHFFFAOYSA-N 388.254 4.164 0 40 GIAB Cc1noc(C)c1[C@H](C)C(=O)N(Cc1cccc(Br)c1)C1CC1 58427133 XJQYGAFZNFUWMD-NSHDSACASA-N 377.282 4.349 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C 58432215 ZAKASKXJXLVQEY-XJKSGUPXSA-N 393.325 4.266 0 40 GIAB Cc1cccc2sc(NC(=O)c3coc(NC(=O)c4cccs4)n3)nc12 62023070 RWRCCOPMEUZTSA-UHFFFAOYSA-N 384.442 4.159 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)NCc3ccc(C)cc3)n2)cc1 67257563 LFPAWLNFBXYEIL-UHFFFAOYSA-N 393.512 4.178 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1Cc1cccnc1 67258393 CBDFBAYYHUJGOC-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB O=C(c1cnc(-c2ccccc2F)s1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1 67547960 WQSZCOASBHDURB-KGLIPLIRSA-N 392.521 4.076 0 40 GIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cscn3)CC2)n1 72362655 MITPVSOLXDCAKV-UHFFFAOYSA-N 380.473 4.054 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2cccs2)cc(OC)c1OC 72403493 AJOSQSCMCSATIF-CQSZACIVSA-N 399.472 4.142 0 40 GIAB Cc1ccc(/C=C/S(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1 77200811 OTAZYWSJQGVYOO-RVDMUPIBSA-N 398.553 4.497 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Oc2ccncc2)cc1 79061225 CBYXXUYJPRRSDM-INIZCTEOSA-N 378.428 4.139 0 40 GIAB COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)c(Cl)c1 85413214 RXLHSZGVKOUQPB-WMLDXEAASA-N 391.206 4.166 0 40 GIAB CCOc1ccc(-c2nc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)cs2)cc1 95381810 UUTSEGMSJNTEGF-GFCCVEGCSA-N 384.505 4.050 0 40 GIAB CC(C)(C)[C@H]1CCN(C(=O)Nc2nc(-c3cccc(F)c3)cs2)C[C@@H]1O 95467249 ZEFGZEJZNCGFHG-HOCLYGCPSA-N 377.485 4.210 0 40 GIAB CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 96483868 GTIPDXNUUFPBIW-OWBHPGMISA-N 392.480 4.028 0 40 GIAB COC(=O)CN[C@H](c1ccc(C)cc1)c1ccccc1NC(=O)c1ccccc1 97165858 CLCDZSIYNDTFEA-HSZRJFAPSA-N 388.467 4.099 0 40 GIAB O=C(c1ccccc1Cl)N1CCCN(c2cc(-c3ccccc3)n[nH]2)CC1 98211520 LGHYGOOUIVRZGG-UHFFFAOYSA-N 380.879 4.083 0 40 GIAB CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O 217587998 USOMMBYMJUTDKE-OAHLLOKOSA-N 394.537 4.154 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCCCN2CCCc3ccccc32)cc1 218935929 CENLBCJFSMQAPA-UHFFFAOYSA-N 380.532 4.322 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 219295561 LJPSMDJLBNXBQZ-BEFAXECRSA-N 383.488 4.444 0 40 GIAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cccc(C)c1)S(C)(=O)=O 220495506 IEPYVFLKUMMUNR-NRFANRHFSA-N 396.512 4.332 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C 224481603 LNVAEGRQINZKQR-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224812202 YABFAUVHLLIGHI-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1Cl 224955015 LQFZESMCHVYSJB-UHFFFAOYSA-N 380.897 4.140 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225134527 IKLPMUIBZVQVGP-SJORKVTESA-N 386.923 4.215 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 225341169 GKKQKUYTOBFHNK-QGZVFWFLSA-N 398.934 4.335 0 40 GIAB CC[C@@H](NC(=O)Cc1cccc(Br)c1)c1ccc(OC)c(OC)c1 225622225 IJOZRPHCDKFGTD-MRXNPFEDSA-N 392.293 4.276 0 40 GIAB O=C(NCc1ccc(-c2cccnc2)nc1)c1ccc(Oc2nccs2)cc1 225765882 WGXCNOFXICESRM-UHFFFAOYSA-N 388.452 4.322 0 40 GIAB COc1cc(/C=C/C(N)=O)cc(Br)c1OCc1ccccc1Cl 226336153 RBQYMMMKLRWLAI-VOTSOKGWSA-N 396.668 4.189 0 40 GIAB O=C(c1ccc2ccccc2n1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 257332837 XYXROLMXPWWXRR-HYBUGGRVSA-N 388.467 4.078 0 40 GIAB O=C(Oc1ccc(Cc2ccccc2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408659234 KGGQVZRLILUDAB-JOCHJYFZSA-N 385.463 4.232 0 40 GIAB Cc1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1C 408660901 LZHURQIISCYNEH-CQSZACIVSA-N 388.261 4.024 0 40 GIAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cccc(Br)c1 408812749 TVMCMPMKJCNHLD-UHFFFAOYSA-N 378.246 4.351 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2F)cc1 408971816 LWTUTDCLKPUEHG-UHFFFAOYSA-N 380.419 4.258 0 40 GIAB CCOC(=O)N[C@H](CC(=O)Nc1cc2c(cc1OC)CCCC2)c1ccccc1 408981644 WAYGGHSKKBINAE-LJQANCHMSA-N 396.487 4.390 0 40 GIAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1 409180271 XNFPZLJPJMVNHP-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@@H]3c3ccccn3)CCCC2)c1 520839325 YSCLRHYZMHGMPT-OAQYLSRUSA-N 379.504 4.449 0 40 GIAB COc1ccc(NC(=O)CCC(=O)NC2CCCC2)cc1Cc1ccccc1 535151226 CSYLDFBXRXFNKQ-UHFFFAOYSA-N 380.488 4.064 0 40 GIAB CC(C)([C@@H](NC(=O)Cc1cccc(C#N)c1)c1ccc(F)c(F)c1)N1CCCC1 547621880 ASFIQQHOPRAFTM-QFIPXVFZSA-N 397.469 4.111 0 40 GIAB CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCCN2C[C@]1(O)CC[C@@H](c2ccccc2)CC1 585283988 QGWXNPPXVZAXQF-OJJQZRKESA-N 398.591 4.331 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@@H]1c1ccc(Cc2ccccc2Cl)nc1 607855248 QDURBAYBHSFBPV-HXUWFJFHSA-N 394.906 4.427 0 40 GIAB Fc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccnc1)CCOCCO2 643563299 MZMKLWLHMURHEN-UHFFFAOYSA-N 392.474 4.223 0 40 GIAB CC(C)[Si](c1ncc([Sn](C)(C)C)o1)(C(C)C)C(C)C 1690168223 WJRZDUIGYHWYID-UHFFFAOYSA-N 388.216 4.106 0 40 GIAB Cc1nc(C(=O)N2CCC(c3ccc4cc(C5CC5)cnc4n3)CC2)cs1 1890164690 NOHGIEZDFQCQDM-UHFFFAOYSA-N 378.501 4.292 0 40 GIAB CCN(C(=O)OC(C)(C)C)[C@H]1CCO[C@@H](c2ccnc(-c3ccc(=N)[nH]c3)c2)C1 2037846687 VNRVWVSELRTZIE-PKOBYXMFSA-N 398.507 4.033 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@@H]1c1c(F)cccc1Cl 1068414 ODXVNZSQLYDHMF-QGZVFWFLSA-N 388.826 4.150 0 40 GIAB CNc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1 1087843 BBQVGRYVTSATKN-UHFFFAOYSA-N 390.369 4.168 0 40 GIAB CCCCn1c(N)c(C(=O)NCc2ccc(C)cc2)c2nc3ccccc3nc21 2257546 KQTIXYIWMWRJQN-UHFFFAOYSA-N 387.487 4.205 0 40 GIAB COc1ccc(C(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 2296796 FWMUPCITKVWYHQ-UHFFFAOYSA-N 384.815 4.205 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 2627363 JXXXPBLSSSIYEO-QFIPXVFZSA-N 384.479 4.265 0 40 GIAB Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1ccc(Cl)cc1 3405029 FPVQCQPYTSWEIQ-UHFFFAOYSA-N 398.919 4.355 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccc(Br)o1 3446016 FMRHKWLECAYMHC-VMPITWQZSA-N 379.206 4.010 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)NCCC2=CCCCC2)c1C 3474581 SAMPBBJBXSGFME-UHFFFAOYSA-N 380.488 4.269 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2nc3ccc(OC)cc3s2)c1 3479250 VXRDGUPFWGMYNQ-UHFFFAOYSA-N 393.262 4.328 0 40 GIAB O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 4561548 ZFPFBBIBWCXDTB-UHFFFAOYSA-N 390.447 4.047 0 40 GIAB O=C1S/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)N1Cc1ccccc1 4688254 NUMREVJDLPOSPD-UYRXBGFRSA-N 376.437 4.419 0 40 GIAB CSc1ccccc1NC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O 4943979 WNVQUTNCNXNMDL-ZDUSSCGKSA-N 398.509 4.098 0 40 GIAB C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)NC3CCCC3)c1)c1ccccc1O2 4969272 AAHQAAWCQRVIKP-CVDCTZTESA-N 391.471 4.129 0 40 GIAB Cc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1 5108307 JRQRACFXVVEQKH-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1ccccc1 5148962 UXTNHELQUVRPTR-IBGZPJMESA-N 393.406 4.178 0 40 GIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)o2)cc1 5170097 FCDSHLKUCKMXSN-LBPRGKRZSA-N 387.436 4.394 0 40 GIAB O=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc(F)c(Cl)c1 5270738 DACYVAHOORNFTJ-UHFFFAOYSA-N 387.842 4.388 0 40 GIAB CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nc2ccccc2c1=O 5282126 WNAQCZCQDCYDAQ-ZDUSSCGKSA-N 378.457 4.320 0 40 GIAB O=C1NC(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)N1 6225721 AHGKQJOBGXUHFF-IZZDOVSWSA-N 399.653 4.027 0 40 GIAB Fc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2 6445075 YPUHDAFAKZWMCV-UHFFFAOYSA-N 395.235 4.417 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1ccc2c(c1)CCC2 6640508 KMFSRCOTNCCWRZ-UHFFFAOYSA-N 388.254 4.443 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(O[C@@H](C)CC)cc2)C1=O 6650164 LHZZBGIJMVMXCU-VMOJBDSFSA-N 391.489 4.244 0 40 GIAB O=C(NCc1ccc(Cl)cc1)c1cnc2scc(-c3ccccc3)n2c1=O 6885718 VONNSUURMRQRLU-UHFFFAOYSA-N 395.871 4.006 0 40 GIAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccccc1)Cc1ccco1 7221310 KMIBSZSAPGQHGD-UHFFFAOYSA-N 377.469 4.477 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1OC 7307184 VWVGEKJIIFKQRP-JOCHJYFZSA-N 397.496 4.080 0 40 GIAB O=C1COc2ccc(C(=O)CSc3nc4cc(Cl)ccc4s3)cc2N1 7544953 MSOHXWZCWNFAPH-UHFFFAOYSA-N 390.873 4.256 0 40 GIAB C[C@H](CC(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1 7735449 KJMJGHLAVRERKL-MRXNPFEDSA-N 395.455 4.404 0 40 GIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 7778719 WXLSQRLRAZOYHO-HIFRSBDPSA-N 392.377 4.133 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Oc2ccc3oc4ccccc4c3c2)c1 7780276 AHXMFHRSVMGGLG-UHFFFAOYSA-N 380.421 4.350 0 40 GIAB O=C(Nc1ccc(NC(=O)C(F)(F)F)cc1Br)c1ccccc1 8071329 HKPXNFOGJRGBAO-UHFFFAOYSA-N 387.155 4.202 0 40 GIAB Cc1sc2nc([C@H](C)OC(=O)c3cnc(Cl)c(Cl)c3)[nH]c(=O)c2c1C 8395628 QJKUJOFVFXCCOJ-ZETCQYMHSA-N 398.271 4.221 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)c1cc(/C=C\c2ccccc2)nc(S)n1 8655915 NMSGLEGFZYMZBB-SREVYHEPSA-N 391.540 4.490 0 40 GIAB O=C(O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 8730834 TVVPAKRBSQACJM-UHFFFAOYSA-N 378.613 4.048 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCC(=O)N2CCC(C)C 9164704 ZQKIJUVOMBLNMJ-UHFFFAOYSA-N 396.487 4.281 0 40 GIAB C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 9515485 DVECGDGFKLODDC-HNNXBMFYSA-N 399.454 4.379 0 40 GIAB Cc1ccc2c(COC(=O)c3cc(C)nc4c3cnn4C(C)C)cc(=O)oc2c1 10206516 VRHIIUUJQQFLRR-UHFFFAOYSA-N 391.427 4.092 0 40 GIAB Cn1ncc2c1CCc1sc(NC(=O)Cc3ccc(Cl)cc3Cl)nc1-2 12291887 NGUXMYMJRNNLKC-UHFFFAOYSA-N 393.299 4.130 0 40 GIAB Cc1c(-c2ccccc2)c(=O)oc2c3c(ccc12)OCN(C[C@H]1CCCO1)C3 12442434 BDCJIIHZUSKSBF-QGZVFWFLSA-N 377.440 4.099 0 40 GIAB biogenic Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1ccccc1N1CCOCC1 12515074 WNDDJTUSNPVCTM-UHFFFAOYSA-N 395.547 4.026 0 40 GIAB CCc1noc(CSc2nnc(Cc3cccs3)n2-c2ccccc2)n1 12527802 GZXCBXITYQHVOU-UHFFFAOYSA-N 383.502 4.157 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1cccc(F)c1 12558883 JUCZBYZRFYQKBH-INIZCTEOSA-N 378.234 4.385 0 40 GIAB CCN(CC)c1ccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2)cc1 12631608 DSAYYIQQFNSQIH-FQEVSTJZSA-N 399.560 4.023 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(-c3ccccc3C)no2)c1 12743179 PSOQBCDXSFSQNH-LJQANCHMSA-N 379.460 4.399 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(O)nc2ccccc12 12789108 NVCLDPFLPRYIRW-UHFFFAOYSA-N 386.455 4.015 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 12798060 UWQGLXUVONBIOC-KRWDZBQOSA-N 389.503 4.419 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)CCc2ccc(-c3ccccc3F)o2)c1 12912271 CZWCRTPUKJFVIC-UHFFFAOYSA-N 380.419 4.359 0 40 GIAB CC(C)c1ccc(N2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)CC2=O)cc1 13036995 VIXZYIHHQYKZHU-INIZCTEOSA-N 391.427 4.109 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1 13495007 BMBJQVFBLDIXCG-OAHLLOKOSA-N 379.460 4.290 0 40 GIAB C[C@@H](NC(=O)c1cnn(Cc2ccccc2)c1)c1ccccc1Br 14240834 GHNWARGQLRQULI-CQSZACIVSA-N 384.277 4.185 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)c2ccccc2S1 15513072 SEJIMXVAOKLHFF-ZDUSSCGKSA-N 398.513 4.141 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCC(C)CC2)o1 15860314 WXJPQKVXASSTSI-OAQYLSRUSA-N 384.520 4.173 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c(=O)oc12 15940593 FVWIZXIZUGYTDM-UHFFFAOYSA-N 386.407 4.040 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2)c(OC)c1 15953717 LWQHKEIAYIBFPQ-KIFXHHALSA-N 395.499 4.212 0 40 GIAB biogenic,in-vitro CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 17289180 LINMEENVYYXGPC-UHFFFAOYSA-N 386.517 4.084 0 40 GIAB CCC[C@@H](C(=O)NCC1(c2cccc(C)c2)CCOCC1)n1nc(C)cc1C 19501820 UAEQLWVWHACCTL-NRFANRHFSA-N 383.536 4.014 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2c(F)cccc2Cl)cc1OC 20489121 SSTPAWDRBOBQHO-UHFFFAOYSA-N 397.899 4.388 0 40 GIAB CC[C@@H](CNC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 21705567 RKKFYDVFMFZULA-KRWDZBQOSA-N 381.472 4.121 0 40 GIAB COc1ccc(C(C)=O)c(OCc2cc3c(cc2Br)OCCO3)c1 22001494 ULFDSLOTSCOQCM-UHFFFAOYSA-N 393.233 4.011 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 22987903 HNLHZQIGWRRAEU-UHFFFAOYSA-N 378.306 4.156 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 23124560 NVAABTNUCJGEQQ-UHFFFAOYSA-N 392.459 4.319 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 23196270 YKSQSIDYMRTPGB-UGSOOPFHSA-N 389.293 4.117 0 40 GIAB O=C(CSc1ccccc1Cl)OCC(=O)N1CCSc2ccccc21 23888045 ITZGDLKKYYKHDK-UHFFFAOYSA-N 393.917 4.114 0 40 GIAB COc1ccc([C@H](C)NC[C@H](O)COc2ccc(Cl)cc2Cl)cc1F 24102443 UIQJNNWYSSZNKL-FZMZJTMJSA-N 388.266 4.232 0 40 GIAB COc1ccc(CSc2nc(-c3ccc(O)cc3)n[nH]2)cc1Br 26960126 UGFXWYNXBSFEBA-UHFFFAOYSA-N 392.278 4.241 0 40 GIAB COc1ccc(-c2cc(C(=O)OC[C@@H]3CCCO3)c3ccccc3n2)cc1OC 32666410 YBRRYKJYRWSABU-INIZCTEOSA-N 393.439 4.255 0 40 GIAB CCCCCn1nc(C(=O)OCCOc2cccc(C)c2)c2ccccc2c1=O 32957297 LGCREPGRCRRFIW-UHFFFAOYSA-N 394.471 4.131 0 40 GIAB Cc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1 35310773 LOCDZJUMHQFVIV-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB O=C(NCCSc1ccccc1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38836480 CUTUEUVPDWELPQ-GOSISDBHSA-N 388.964 4.461 0 40 GIAB O=C(NCCSCc1ccccc1F)C1CCN(Cc2ccccc2)CC1 39753595 XJZARHXUTZZSFI-UHFFFAOYSA-N 386.536 4.087 0 40 GIAB O=C(NCc1ccccc1OC(F)F)c1cccnc1SCC(F)(F)F 40050892 WLGCBKRAHIRZRJ-UHFFFAOYSA-N 392.349 4.267 0 40 GIAB O=C(NCc1ccco1)c1ccc(COc2ccc(Br)cc2)o1 40140054 IMOYNHLPSLUEJG-UHFFFAOYSA-N 376.206 4.144 0 40 GIAB COc1cccc(CN(C)C(=O)CSCc2ccc(Cl)cc2)c1OC 41103877 GNPXFPSLQVVGQE-UHFFFAOYSA-N 379.909 4.249 0 40 GIAB Cc1nc(C(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)s3)C2)cs1 42380129 XKPQVGPHSUMRIL-GFCCVEGCSA-N 388.493 4.129 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 44837394 SDGFHKPLOAWNIN-UHFFFAOYSA-N 378.176 4.370 0 40 GIAB COc1cc(CNC(=O)c2ccc3ccccc3n2)ccc1OCc1ccncc1 48332090 JFKLCPIYFRUBQQ-UHFFFAOYSA-N 399.450 4.147 0 40 GIAB O=C(NCCC1=CCCCC1)c1nnn(-c2ccccc2F)c1-c1cccnc1 49003713 AHLYXGMXXJKJKL-UHFFFAOYSA-N 391.450 4.089 0 40 GIAB CSc1ccccc1NC(=O)Cc1csc(Nc2nc(C)cc(C)n2)n1 49029485 NDZMWSYEAHSVRT-UHFFFAOYSA-N 385.518 4.197 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCCCC2)n1 49399640 ABQIWUCQJHIUMX-UHFFFAOYSA-N 376.913 4.160 0 40 GIAB C[C@H](NC(=O)N(C)Cc1cnn(Cc2ccccc2)c1)c1ccc(F)c(F)c1 53603438 DMQUWTFYJWNGNC-HNNXBMFYSA-N 384.430 4.112 0 40 GIAB O=c1c2ccccc2[nH]c(=S)n1-c1cccc(COC[C@H]2CCCCO2)c1 55179698 RTHBUKOTJURRMZ-QGZVFWFLSA-N 382.485 4.134 0 40 GIAB O=c1c2sccc2n(Cc2ccccc2Cl)c(=O)n1-c1ccccc1F 67258229 MDJGZGRIAIBHPQ-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2cnc3ccccc3n2)c1 69754994 REFWZOKSWQFVPN-UHFFFAOYSA-N 398.422 4.143 0 40 GIAB CN(C)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ncc[nH]1 72370649 QTLLLPDIZIHPTE-INIZCTEOSA-N 396.560 4.314 0 40 GIAB COc1cccc(NC(=O)N[C@H](C)c2onc(-c3ccc(F)cc3)c2C(=O)O)c1 96297074 ROEQNDLPCRZKEL-LLVKDONJSA-N 399.378 4.070 0 40 GIAB biogenic,in-vitro O=C1c2[nH]nc(-c3cccs3)c2[C@H](c2cccc(O)c2)N1c1nccs1 96336152 AIFRNPZQGCMXHU-INIZCTEOSA-N 380.454 4.050 0 40 GIAB O=C(Nc1ccc(I)cc1)c1cccc2c1CCCC2 98073103 YUNMZVWITMRIDS-UHFFFAOYSA-N 377.225 4.422 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3[C@H]3C[C@H]43)cc2)cc1 102093754 TWFORZRXUZKVDX-JVTHYKSUSA-N 389.451 4.495 0 40 GIAB CCOC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2 102957494 DCXKOARJYVHDNN-SAPNQHFASA-N 387.435 4.442 0 40 GIAB CC[C@H](NC(=O)CSCc1ccc(F)cc1)c1ccc(OC)c(OC)c1 219263144 REOMUPFUFLDIFI-KRWDZBQOSA-N 377.481 4.344 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3C[C@@H]3CCCO3)N21 222686193 ZTTHKDXAEIIQQI-GIYDNNGJSA-N 382.533 4.042 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223116339 LSZBRPKWDMTWML-MOPGFXCFSA-N 398.522 4.399 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C 223296591 HZFKYOFRWIUODA-MRXNPFEDSA-N 391.533 4.484 0 40 GIAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)c1 224133374 JEQHMFZFJBZFIO-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCOc1ccc(C(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1OCC 225066399 RQMJCVMSODQCGC-KRWDZBQOSA-N 382.504 4.055 0 40 GIAB O=C(c1ccc(NC(=S)NCCSc2ccccc2)cc1)N1CCCCC1 225285524 LAINRAZUFJGFGF-UHFFFAOYSA-N 399.585 4.391 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)ccc1OCC 225831738 OURVWLJIQVOXNN-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1O[C@@H]1CCOC1 253399650 JSYWXOUUZXKODH-LLVKDONJSA-N 386.757 4.174 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4scnc4C)C3)o2)c1 257282854 OVOXUJXQFCTFIE-MRXNPFEDSA-N 397.500 4.059 0 40 GIAB Cn1cc(C(=O)N2CCCC[C@@H]2c2ccc(Cc3ccccc3Cl)nc2)cn1 257327571 XBWJXVVQVDOIBA-OAQYLSRUSA-N 394.906 4.427 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408659271 KLFMIIMHEHKULK-NSHDSACASA-N 394.652 4.061 0 40 GIAB COc1cc(OC)cc(C(=O)/N=c2\sc(C)c(-c3ccc(C)cc3)n2C)c1 409206060 UXCGOUKDOKVUEI-DQRAZIAOSA-N 382.485 4.129 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)cc1 409241840 OYCAXQVWJBBJEN-VIZOYTHASA-N 377.227 4.100 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccc1O 409411165 DVQSAMSYCDOVJX-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB Cc1ccc(C(=O)NCCN[C@H](C)c2ccc(-c3ccncc3)cc2)cc1F 531691046 CXDUDFDMJSSARW-QGZVFWFLSA-N 377.463 4.277 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccsc2)C1)c1cc(Br)ccc1Cl 618256703 KZZGBHZKIFNVPI-ZDUSSCGKSA-N 399.741 4.168 0 40 GIAB Cc1csc([C@@H](C)NC(=O)N2CCO[C@H](c3cccc(Cl)c3)[C@H]2C)n1 660553774 GCLXDOJZDHRAJQ-IOASZLSFSA-N 379.913 4.338 0 40 GIAB CC(C)c1ncc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615124120 CXOIHEPJYZFJRF-QHCPKHFHSA-N 396.510 4.403 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(CC3CCC3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242564 WCTIWTJMQAQSCK-QRICJDHISA-N 383.511 4.461 0 40 GIAB Cc1ccc(C)c(NC(=O)COc2ccc(C(=O)NCc3ccccc3)cc2)c1 952115 GDBDQZWYYSOVFT-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB CCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)COC(C)(C)C3 1253201 WANNCEJWKCUTPI-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(C)cc4)C3)n2)c1 1362517 MFHCXWXOROLDDF-KRWDZBQOSA-N 392.459 4.465 0 40 GIAB Cc1ccc(C2=N/C(=C\c3cccs3)C(=O)O2)cc1I 1441283 BKXSHUZDPPGFOO-JYRVWZFOSA-N 395.221 4.006 0 40 GIAB CCOC(=O)c1ccc(Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 1443907 HTJLDNZGRYAZPG-UHFFFAOYSA-N 384.435 4.289 0 40 GIAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc3ccccc23)N1C(C)=O 2150687 GPMKIVBXSCDHJV-ISKFKSNPSA-N 398.462 4.357 0 40 GIAB biogenic Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(c1nnc(C)s1)C3=O 2402071 FBTMWKVHHDCBSL-KRWDZBQOSA-N 389.436 4.011 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)N2C(=O)CCSC2=N1 2497854 QJYXKFZJDAUZQB-GOSISDBHSA-N 398.509 4.142 0 40 GIAB Nn1c(CCc2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 2766675 JIULAQNCZZJYAB-UHFFFAOYSA-N 379.316 4.376 0 40 GIAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1OC(F)F 3279854 HARKFTUCWJYTTI-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1C 3312501 CYJYXGKPOQSWQN-INIZCTEOSA-N 376.456 4.140 0 40 GIAB O=C(CCCc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 3344227 DDJILARLDBTIPY-UHFFFAOYSA-N 381.501 4.094 0 40 GIAB CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CC1 4410848 CNBAHGIVARSBTD-UHFFFAOYSA-N 375.465 4.252 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@H]1c1ccccc1 4816735 SIYDJYXFXWPLHN-PMACEKPBSA-N 376.460 4.154 0 40 GIAB CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 4891934 CQZCQFJGMBUVGV-UHFFFAOYSA-N 394.663 4.373 0 40 GIAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccs3)nc12 5122389 BUWALPUUPUOPBA-UHFFFAOYSA-N 389.546 4.355 0 40 GIAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 5205839 AUJCJADCWXCODL-KRWDZBQOSA-N 394.496 4.003 0 40 GIAB O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 5626340 OVJSUDXRXHTJDX-UHFFFAOYSA-N 397.478 4.085 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N(C)c2ccccc2)cc1Cl 6103993 HOYLUHLUGHCOGG-CQSZACIVSA-N 386.908 4.373 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)c1C 6141831 FAOZPWJFLVPQQM-UHFFFAOYSA-N 384.505 4.284 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1Cl)NC[C@H]1COc2ccccc2O1 6837395 MPWMJDWZAPAIDT-AWEZNQCLSA-N 396.270 4.109 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(I)c(C)n2)cc1Cl 6966774 NKTXAUDZLFOWKT-UHFFFAOYSA-N 386.620 4.209 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1-c1ccccc1F)c1cc2ccccc2o1 7120760 IGBKCUFTTGQCCL-CYBMUJFWSA-N 396.447 4.122 0 40 GIAB CN(C)c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 7603180 PPRJDMSSCFGQMN-LCYFTJDESA-N 391.836 4.267 0 40 GIAB Cc1noc(C)c1CCC(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1 7719006 HIWVRAIHWKVYFG-NSHDSACASA-N 377.897 4.402 0 40 GIAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(-c3ccccc3)cc2)CC1=O 7929016 QECSJGGLEAHNMU-IBGZPJMESA-N 387.435 4.321 0 40 GIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cc2ccccc2o1 7988408 YQPSYVRYILSXBO-UHFFFAOYSA-N 379.441 4.131 0 40 GIAB CCOc1cc(CNCCOC)cc(Br)c1OCc1ccccc1 8254049 FUCJHAKQOJKAQB-UHFFFAOYSA-N 394.309 4.163 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(C2CC2)nc2ccccc12 8855794 GPOFIWNEAKUFDQ-NRFANRHFSA-N 375.472 4.272 0 40 GIAB Nc1nnc(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)s1 9094760 KHFGBZUZYODDSH-UHFFFAOYSA-N 386.889 4.433 0 40 GIAB CC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1 9319679 WUWXJNPPDOONHH-UHFFFAOYSA-N 381.482 4.043 0 40 GIAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3)=NN12 10214282 MQKOJGCGMWKZFH-FQEVSTJZSA-N 377.488 4.051 0 40 GIAB CCc1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 10358964 QLIOLGXALNLJLU-UHFFFAOYSA-N 379.241 4.425 0 40 GIAB Cc1ccccc1OCCCn1c(CNC(=O)c2ccco2)nc2ccccc21 11667221 NQXLWHASCJWHRA-UHFFFAOYSA-N 389.455 4.337 0 40 GIAB CCCCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)s1 11915599 VMYBQQAQEQNKQW-UHFFFAOYSA-N 390.490 4.346 0 40 GIAB Cc1c(-c2ccccc2)n[nH]c1C(=O)N(C)Cc1nc2cc(Cl)ccc2[nH]1 12147537 MRZKHXJEDAJDPY-UHFFFAOYSA-N 379.851 4.187 0 40 GIAB O[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccccc3)nn21 12336922 CIRSYWYVOKQAAW-LJQANCHMSA-N 376.416 4.150 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccccc2Cl)CC1 12556298 MCZCFBLNPJRTBU-UHFFFAOYSA-N 383.904 4.426 0 40 GIAB CCCCOC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 12802580 GWVNSWHZBDNNSS-UHFFFAOYSA-N 390.436 4.035 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1 12922513 ZMXQWYOZUWAYIW-UHFFFAOYSA-N 383.488 4.197 0 40 GIAB C[C@H](NC(=O)C[C@@H](NC(N)=O)c1cccs1)c1ccc(Cl)c(Cl)c1 12986154 SZYDUDRHFAIXSK-TVQRCGJNSA-N 386.304 4.032 0 40 GIAB C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C(F)(F)F)c1 14574549 ZXEIGULWGBLRHE-ZDUSSCGKSA-N 376.378 4.323 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 16307721 KRBCSFSQKFJOTD-HXUWFJFHSA-N 391.471 4.288 0 40 GIAB CCC(CC)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1 19500238 KECMJQVXJMUMMQ-UHFFFAOYSA-N 386.536 4.004 0 40 GIAB Cc1ccc2ncnc(NCCC(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)c2c1 19659584 AKBMRWLHSWNNAP-LJQANCHMSA-N 390.487 4.159 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2cccc(F)c2)ccc1-c1ccc(CO)o1 20151880 HERRUQUKEWKRMY-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2nsnc2c1 21595357 NNMSQTKYBFHQDC-UHFFFAOYSA-N 380.454 4.257 0 40 GIAB CCOC(=O)N1CCC(C(=O)OCc2sc3ccccc3c2Cl)CC1 21837763 SNMJZZQXXWMUMC-UHFFFAOYSA-N 381.881 4.466 0 40 GIAB O=C(NCc1ccc(OC(F)F)cc1)c1ccc(COCC(F)(F)F)cc1 22324406 GBMUTJQGOVHDAE-UHFFFAOYSA-N 389.320 4.297 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 22527321 UJJUKVYJICDEPS-KBPBESRZSA-N 375.490 4.070 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCC2)NCc1ccccc1CN1CCCC1 24190308 JTEOMQXUMYRSSE-UHFFFAOYSA-N 390.527 4.050 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2Br)c1 25043631 UVTGURRLTCKMGI-UHFFFAOYSA-N 386.604 4.281 0 40 GIAB CN(C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1nc2ccccc2s1 26967771 AJWAGXTWIHJDFH-UHFFFAOYSA-N 392.459 4.386 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 28333402 CMMIIYNEXGENCW-SFHVURJKSA-N 382.485 4.107 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccsc2)n1 29632959 ASSXDJGYWVYXAR-UHFFFAOYSA-N 383.542 4.266 0 40 GIAB COc1ccccc1CNC(=O)Cc1c(C)[nH]c2ccc(Br)cc12 31486154 UIADUVKQPIAKTI-UHFFFAOYSA-N 387.277 4.106 0 40 GIAB COc1ccc(OC)c(NC(=O)CSCc2cccc(Br)c2)c1 32794351 MDIITOMNABJJEL-UHFFFAOYSA-N 396.306 4.338 0 40 GIAB Cc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1C 33266311 RAVZZADHSOLJPT-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB CC(C)c1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4F)nnc3c2c1 35290942 OAJRJEYUZLVBIT-UHFFFAOYSA-N 395.463 4.499 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O 36612947 YTAQORRMQHRTNQ-YZNJTAJYSA-N 378.516 4.345 0 40 GIAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(Cc3ccccc3)c12 39556788 GSHLFHXPWDTTLS-MOSHPQCFSA-N 389.524 4.282 0 40 GIAB CCN(C(=O)COC(=O)CCc1ncc(-c2ccccc2F)o1)c1ccccc1 40034459 JUGQHIBWMZDDOB-UHFFFAOYSA-N 396.418 4.010 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)N1CCN(Cc2ccccc2)CC1 40103904 FECBUZLECIWCRG-UHFFFAOYSA-N 393.487 4.078 0 40 GIAB O=c1cc(-c2ccccn2)nc2n(Cc3ccc(Cl)cc3)c3ccccc3n12 40485131 UORPRPBKVCIHII-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)nc(N2CCC(C)CC2)n1 44169235 OGDHJBXPMHCBLT-UHFFFAOYSA-N 388.899 4.001 0 40 GIAB Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)nc(N2CCCCCC2)n1 44170203 AYCWFMJOUXTOOQ-UHFFFAOYSA-N 388.899 4.145 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@H](C)Nc1cccc(CN2CCCC2=O)c1 45821000 XITRKNMMUFZLPI-KRWDZBQOSA-N 379.504 4.372 0 40 GIAB COc1c(Cl)cc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1Cl 48265102 QJXWYANYHFQZEL-MRXNPFEDSA-N 390.270 4.255 0 40 GIAB O=C(Nc1cccc(N2CCOC2=O)c1)c1cc(-c2cccc(Cl)c2)on1 48326097 LRKQYEZQPSCLAI-UHFFFAOYSA-N 383.791 4.204 0 40 GIAB O=C(CCCOc1ccccc1Cl)Nc1cc2c(cc1Cl)NC(=O)CO2 50313185 YAOAGAJNVPGUEW-UHFFFAOYSA-N 395.242 4.122 0 40 GIAB Cc1cc(NC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)no1 54926604 KMJQEZPDUUMZIU-UHFFFAOYSA-N 376.210 4.327 0 40 GIAB CCOc1ccc(C2(CNC(=O)N3CC[C@@H]3c3ccccc3)CCOCC2)cc1 56952456 FMEBZONAUFJMQF-JOCHJYFZSA-N 394.515 4.290 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cnc(-c2ccccc2)nc1 67825111 DYJCBQRIICQMPR-UHFFFAOYSA-N 381.819 4.211 0 40 GIAB O=C(Nc1ccc2nc(-c3ccncc3)[nH]c2c1)c1ccc(Br)o1 71281215 LPMMKTWWDHCVJH-UHFFFAOYSA-N 383.205 4.233 0 40 GIAB Cc1cc2nc([C@H]3CCCN(C(=O)C4CCCCC4)C3)cc(C(F)(F)F)n2n1 72340895 AGYFDXMHZUIXON-HNNXBMFYSA-N 394.441 4.343 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)CS[C@H]2c1cccc2ccccc12 79493097 CHLBFFFHUNNHQT-FQEVSTJZSA-N 395.484 4.332 0 40 GIAB CCc1cc(N2CCC(NCc3c(Cl)cccc3N3CCCC3)CC2)ncn1 89282927 UTAOOMROBBVFGW-UHFFFAOYSA-N 399.970 4.051 0 40 GIAB CCSc1ccc(Cl)cc1C(=O)N[C@@H](C)[C@@H](O)c1ccc(OC)cc1 95444120 NPUMBTZRXJZHAO-KPZWWZAWSA-N 379.909 4.313 0 40 GIAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)cc1 95472081 XTTLTACQZMRJLL-KRWDZBQOSA-N 383.404 4.134 0 40 GIAB Cc1sc(NC(=O)c2ccc(Cc3nc[nH]n3)cc2)nc1-c1ccc(F)cc1 95980829 GKSCEHWCAFNGCY-UHFFFAOYSA-N 393.447 4.219 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)C[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 102939288 ADKUELIPIQGUGR-NXCFDTQHSA-N 398.458 4.499 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C 136533633 RMYGEBLQNXZYSY-IRXDYDNUSA-N 376.456 4.235 0 40 GIAB C[C@@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 216421449 MWVUOEAYVQWFSG-CQSZACIVSA-N 392.908 4.013 0 40 GIAB C[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1)c1ccccc1 217504680 RFADOVURKGVIPS-OAHLLOKOSA-N 396.468 4.359 0 40 GIAB COc1ccc(CNC(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)cc1 219339285 BUJNMQYWNNPOJU-LJQANCHMSA-N 392.471 4.363 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 222900811 WTNHLRBLJCTWFL-IBGZPJMESA-N 379.460 4.081 0 40 GIAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)nc1 222908589 QEECSACFGIURKG-RTWAWAEBSA-N 391.544 4.204 0 40 GIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(Cc2ccncc2)cc1 223829286 SXMGPUFPOCVFTO-UHFFFAOYSA-N 393.446 4.425 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224142880 AFGSXFIREMIZMX-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225083172 KTJYUSXPVRBOPL-VQTJNVASSA-N 380.532 4.178 0 40 GIAB Cc1noc(C)c1/C=C1/SCCN1C(=O)c1ccccc1Br 225247997 FXEBXYQSTCGKBB-OQLLNIDSSA-N 379.279 4.242 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccccc2C)cc1OC 225360604 MKKBNVVCYRRRPU-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB O=C(COc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1)N1CCCC1 225503136 FJAWLJSUSGIVHE-UHFFFAOYSA-N 392.499 4.138 0 40 GIAB Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)CCc1c(C)noc1C 225626183 SSUDXXUANLSJNJ-UHFFFAOYSA-N 376.416 4.374 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2cccnc2-c2ccco2)c1 225660629 TYNBWEINOXSZOP-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257215883 CSAZJCKYFKSIAC-GOSISDBHSA-N 382.851 4.076 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@](Cc2cccc(-c3cccnc3)c2)(C(=O)O)C1 257240815 HVHONELBOKDOHO-JOCHJYFZSA-N 382.460 4.003 0 40 GIAB COc1cc(NC(=O)c2cccnc2Cl)ccc1NC(=O)c1cccs1 408619405 BVCZNHAWKWYXJY-UHFFFAOYSA-N 387.848 4.310 0 40 GIAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 409365163 YZQHOADDSWIAGY-UHFFFAOYSA-N 398.557 4.288 0 40 GIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)c1 409380458 DVGMRURKMBGWRF-KRWDZBQOSA-N 396.512 4.250 0 40 GIAB O=C(N[C@@H]1CCO[C@@H](c2ccncc2)C1)N[C@H]1C[C@H](c2ccccc2Cl)C1 568954590 RQKFSWKTHHNNAF-WOCWXWTJSA-N 385.895 4.201 0 40 GIAB COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)c1 585151797 LJEUVTPUHGTCLD-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB Cc1ccc(C)c(OCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)c1 585265012 DWKMSUIDRRDRCB-UHFFFAOYSA-N 391.471 4.050 0 40 GIAB C[C@@H](NCc1cnc(C2CC2)o1)c1nc(-c2ccc(Br)cc2)no1 628251168 VNSLGLJNNCVXNS-SNVBAGLBSA-N 389.253 4.215 0 40 GIAB O=C(Nc1ccccc1NC(=O)N1CCCC1)c1ccc(-c2csnn2)cc1 1630294898 KTNMIFBZJVKATK-UHFFFAOYSA-N 393.472 4.085 0 40 GIAB CCOC(=O)C1=C(N)Oc2ccc3ccc(O)cc3c2[C@H]1c1ccc(C)cc1 692216 FDIIFPKGRTVROY-LJQANCHMSA-N 375.424 4.112 0 40 GIAB O=C1Nc2c(ccc(Cl)c2Cl)C(=O)[C@@]1(Br)c1ccccc1 707787 NDULFUASIPNPKC-HNNXBMFYSA-N 385.044 4.419 0 40 GIAB Fc1cc(F)c([C@@H]2SCCN2C(=S)NCCc2ccccc2)c(F)c1 716949 DUMIKGQXEOKGCD-KRWDZBQOSA-N 382.476 4.269 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1 873431 FMEKXRHIBOTKDK-UHFFFAOYSA-N 391.246 4.197 0 40 GIAB aggregator O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCCCCC1 918393 FZXJKKFQWCCUIB-DOMZBBRYSA-N 382.386 4.153 0 40 GIAB Cc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2cccc(C)c2)cc1 1512932 GWIGIRPKMVOXHA-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2400079 MBJDJLMCIPEJBZ-CYBMUJFWSA-N 392.434 4.309 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 2640441 VGAALHKOFXZJEV-QGZVFWFLSA-N 391.471 4.001 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)n3nnnc3N2)cc1C 2919630 ZCRVTCZWHWAZDP-IAGOWNOFSA-N 384.281 4.199 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl 3239107 ZJKTXMQQXBIAIM-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2cccc(Oc3ccccc3)c2)n1 3275005 WXVCJLNNGIVYNQ-UHFFFAOYSA-N 382.441 4.293 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N(c3ccccc3)C(C)C)c(C)c2c1 3317954 UTEMETCSWXWIFO-UHFFFAOYSA-N 381.428 4.348 0 40 GIAB CN(C)C(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 3420641 SAFNFMUWIKSOFQ-UHFFFAOYSA-N 380.347 4.150 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(I)cc1 3560132 SULJMAKPHPIKKB-UHFFFAOYSA-N 387.604 4.206 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CCc1c[nH]c3ccccc13)CC2 4090448 CJDSGLREDKJTNZ-OAHLLOKOSA-N 378.472 4.264 0 40 GIAB biogenic COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(Br)cc1 4164551 WTZUBLMXFORVSB-QUCCMNQESA-N 399.288 4.328 0 40 GIAB COC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc(C)c1C 4558300 NLOMPKRHSXGXHI-UHFFFAOYSA-N 387.379 4.188 0 40 GIAB CCOC(=O)c1cnc(SCc2ccc(Cl)c(Cl)c2)nc1N1C[C@H]1C 4742266 GXAQTHYNNMZNRI-FASBAMGMSA-N 398.315 4.461 0 40 GIAB COc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc(OC)c1OC 4749169 QUKSVTCAJVZKOY-HNNXBMFYSA-N 384.476 4.344 0 40 GIAB CCCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccoc1C 4860825 YWNBWKDVTYAVRF-UHFFFAOYSA-N 376.526 4.141 0 40 GIAB CCn1c(SC)nnc1[C@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1 5001550 VQXNOPFUJDQHKG-LBPRGKRZSA-N 398.454 4.059 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 5278575 HCYCUAOHHQFOOQ-BDTNDASRSA-N 384.435 4.046 0 40 GIAB COc1ccc(-c2noc(-c3ccccc3C(=O)NC3CCCCC3)n2)cc1 5562534 DGIKREARJLNRMW-UHFFFAOYSA-N 377.444 4.475 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1 5675233 NYQYXHSJVXWTDY-LJQANCHMSA-N 395.547 4.360 0 40 GIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1 6296402 CSADETVYXYDKHU-UHFFFAOYSA-N 389.407 4.395 0 40 GIAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(C(C)=O)c2)CC1=O 6376807 UGEQTFOHZBTLRB-MAUKXSAKSA-N 378.472 4.394 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)sc2c1 6811410 WTKLPVCWRNOTHQ-UHFFFAOYSA-N 380.425 4.362 0 40 GIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccccc2)cc1 6923443 IIYMWASBZBAWFP-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB Cc1cccc2nc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cn12 7176245 SIEVULKTIXPVFX-UHFFFAOYSA-N 397.431 4.174 0 40 GIAB COc1cccc([C@@H]2C[C@@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1 8684299 LASHFXHNECDROM-UWJYYQICSA-N 384.501 4.069 0 40 GIAB CSc1nc2n(n1)[C@@H](c1cccc(F)c1)C(C(=O)Nc1ccccc1)=C(C)N2 8843499 AKMMWAJHEBJUTM-KRWDZBQOSA-N 395.463 4.067 0 40 GIAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1 9361357 RUJRFLVBTZCAFR-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB COCCn1c(SCc2ccc(F)cc2)nc2sc3c(c2c1=O)CCC3 9568681 CMVMEAIOAHQEOI-UHFFFAOYSA-N 390.505 4.025 0 40 GIAB O=C(/C=C/c1cccs1)Nc1nnc(-c2ccc(Br)s2)o1 11695454 GVXZARPXXHTLNI-ZZXKWVIFSA-N 382.264 4.274 0 40 GIAB COc1cc(CN(C(=O)c2cccs2)c2ccccn2)cc(OC)c1OC 11916535 GZYGBWGODKKXRJ-UHFFFAOYSA-N 384.457 4.016 0 40 GIAB Cc1oc2ncn3nc([C@@H](NC(=O)[C@@H](C)c4ccccc4)C(C)C)nc3c2c1C 12236122 VEZJQMNNPSBMEP-KSSFIOAISA-N 391.475 4.104 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccc2c(c1)OCCCO2 12585166 FOJHHZPXHZHDGV-CSKARUKUSA-N 380.469 4.129 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(CN2CCCCC2)cc1 12607377 HPUIJCAVMBRBDU-UHFFFAOYSA-N 375.516 4.447 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)ccc1Br 12730482 JLKUUWBIPOVPAO-LLVKDONJSA-N 395.684 4.168 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1 12786690 NUJVOTFEOLEFEP-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 12863580 RXFSBJIDHRZSRD-MRXNPFEDSA-N 383.879 4.226 0 40 GIAB CC(C)c1noc([C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C)n1 12890824 XHRFSVBRNCXKQJ-LLVKDONJSA-N 393.900 4.407 0 40 GIAB COCCSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@H](C)C3 13013325 DAIJAYQXKXKFLO-LBPRGKRZSA-N 378.563 4.436 0 40 GIAB CCc1nnc(NC(=O)/C=C/c2cc(Cl)c(OCC(C)C)c(OC)c2)s1 13056838 QDVJEXYEBUYZFI-VOTSOKGWSA-N 395.912 4.449 0 40 GIAB CN(Cc1ccccc1)Cn1nc(COc2ccc(Cl)cc2)n(C)c1=S 13071628 LWUHWFFXIRUQSX-UHFFFAOYSA-N 388.924 4.273 0 40 GIAB CCNC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 13624106 HZSFUGPVZMWARR-LLVKDONJSA-N 381.259 4.149 0 40 GIAB O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)N1CCCCC1 16014469 MAFPZLISNFNSRW-UHFFFAOYSA-N 388.467 4.483 0 40 GIAB CC(=O)N1N=C(c2ccccc2)Sc2c1nc(-c1ccccc1)n2C(C)=O 16777531 DXCKTMADPSDGJC-UHFFFAOYSA-N 376.441 4.031 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1Cl 17908197 LBIHZBVVFOBBJZ-CYBMUJFWSA-N 376.909 4.131 0 40 GIAB CCOC(=O)Cc1csc(Sc2nc(C)nc3sc4c(c23)CCC4)n1 18055912 VVCPHUTURJQIMX-UHFFFAOYSA-N 391.543 4.202 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cc(C2CCN(C3CCCC3)CC2)no1 19133807 WNXSYFMDQMTFHP-UHFFFAOYSA-N 383.492 4.366 0 40 GIAB CCCCCOc1ccc([C@H](O)[C@H](CN2CCOCC2)c2ccccc2)cc1 19314214 TXAXLUUOZDHBRR-RPWUZVMVSA-N 383.532 4.405 0 40 GIAB CC(C)CC(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 19446658 WXOUJDFYQJEDSB-AUSIDOKSSA-N 383.511 4.336 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)C2CCC2)C1 19591036 KQKBZNBGDVPFIU-RUZDIDTESA-N 390.527 4.051 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N[C@H](C)c2cccc(Br)c2)c(C)c1 20029792 MTVCKOOBZULKSM-CQSZACIVSA-N 382.323 4.414 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20112409 SJTIBZQYFKNJHP-UHFFFAOYSA-N 380.897 4.089 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1 20151578 YFOJERMOFHDXND-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CCCCCCn1c(=N)n(C[C@@H](O)COc2ccc(C)cc2)c2ccccc21 20291250 QBQNBRYSAGGFGD-LJQANCHMSA-N 381.520 4.251 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@H](C(=O)Nc2ccccc2Cl)CC(O)=N3)cc1 20730438 IJRHRXCAYOIPQS-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nc3onc(C)c23)c(C)[nH]1 22417362 CQIITOKPMXDBLX-UHFFFAOYSA-N 395.440 4.244 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccc(-n2cnnn2)cc1)c1ccc(C(C)(C)C)cc1 23191289 OGDCBHTVXLRPNY-JOCHJYFZSA-N 391.519 4.016 0 40 GIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1nnsc1Cl 24810325 UZNQOBFILDZJNL-UHFFFAOYSA-N 393.727 4.349 0 40 GIAB Cc1nn(-c2ccc(C(=O)N[C@@H](C)c3cccnc3)cc2)c(C)c1Br 28894162 DBBKBVBYLIVUTK-LBPRGKRZSA-N 399.292 4.138 0 40 GIAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Nc1ccccc1 31024223 PWRKRBJUWGBMIA-UHFFFAOYSA-N 389.455 4.058 0 40 GIAB CCN(C(=O)NCc1ccc(NC(=O)C2CC2)cc1)[C@@H](C)c1cccc(OC)c1 32927853 SDRCTHNIOSSRCU-INIZCTEOSA-N 395.503 4.336 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2cccs2)n1)N1CCCCCC1 33325284 FHFGXHROCCFOOI-UHFFFAOYSA-N 383.473 4.247 0 40 GIAB Cc1nc2ccccn2c1C(=O)Nc1nc2c(Br)cccc2s1 36633395 WECYGZKQCAOVLY-UHFFFAOYSA-N 387.262 4.267 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc3ncsc3c2)cc1OC(F)F 46267757 NKURFHLBAUCRBI-UHFFFAOYSA-N 378.400 4.179 0 40 GIAB Cc1cc(C)cc(-c2nnc(SCCCS(=O)(=O)c3ccccc3)o2)c1 48188063 NVATVXNAVKQICI-UHFFFAOYSA-N 388.514 4.310 0 40 GIAB COC(=O)C[C@H](NC(=O)Nc1cccnc1Oc1ccccc1)c1cccs1 48276204 BLBRRBQAAYGQIJ-INIZCTEOSA-N 397.456 4.361 0 40 GIAB O=C(CSc1ccc(F)c(Cl)c1)NCc1cccc(N2CCCC2=O)c1 53543454 RRGKTQNFRUMNLM-UHFFFAOYSA-N 392.883 4.014 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)n[nH]2)c(OC)c1 57413027 CAKBRZLGXLIXRX-UHFFFAOYSA-N 391.349 4.365 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(F)c(F)c3)n2)cc1 57486827 UOCSEKUQDBOWOO-UHFFFAOYSA-N 394.381 4.430 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 57487227 BUHMPQSIPWGBHS-UHFFFAOYSA-N 378.819 4.497 0 40 GIAB c1ccc(-n2nnnc2N2C[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2)cc1 57731679 DWVXKDFGGKSSAK-KFGJODCASA-N 391.478 4.006 0 40 GIAB Fc1ccc(OCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3)n2)cc1 57761963 FFJZKPKNRGISTE-UHFFFAOYSA-N 393.397 4.303 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)Cn1nc(-c2ccc(F)cc2)oc1=O 58160054 APIUNEQIHIEQFR-UHFFFAOYSA-N 382.222 4.039 0 40 GIAB Cc1nc(N2CCN(c3ccc(O)cc3)CC2)c2c(CC(C)C)csc2n1 71947972 NNKWLYJISMLCGI-UHFFFAOYSA-N 382.533 4.230 0 40 GIAB CC(C)(C)CN(C[C@H](O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 72305775 PJIRXFRMZZDZTC-SFHVURJKSA-N 384.476 4.071 0 40 GIAB O=C(c1cnccn1)N1CCC[C@@H]1c1cccc(Cc2ccccc2Cl)n1 72357843 RUIQHBYKANQCGP-HXUWFJFHSA-N 378.863 4.093 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccccc2)n1 72376790 FBSDRLMAVILSNP-IBGZPJMESA-N 376.435 4.232 0 40 GIAB Cc1nn2c(N)c(-c3nc(-c4ccccc4)cs3)nnc2c1-c1ccccc1 72461586 OWDLJVIGFXRTEW-UHFFFAOYSA-N 384.468 4.472 0 40 GIAB Cc1ccc(-c2nc(C(=O)N[C@H](C)[C@H](O)c3c(F)cccc3Cl)cs2)o1 89656171 JNZJXCBVBSKCGW-HWPZZCPQSA-N 394.855 4.356 0 40 GIAB O=C(c1ccsc1)N1CCCN(Cc2cnc(C3CCCC3)s2)CC1 92149108 UGTPHULJUDPXIM-UHFFFAOYSA-N 375.563 4.210 0 40 GIAB CC(C)(F)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O 95079998 QYMUMDZVQUNOMT-QWRGUYRKSA-N 386.183 4.234 0 40 GIAB CC1CCC(Oc2cc(CNC(=O)N(C)[C@@H](C)c3ccccn3)ccn2)CC1 95959557 KNVJOINBDTWYJP-HFCFLWKCSA-N 382.508 4.337 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)N1CCCC1 96053203 ICIGOOSUXTVDQU-LJQANCHMSA-N 394.515 4.193 0 40 GIAB Cc1nn(Cc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccccc1Cl 96286894 HXCAAAAGNRNHJJ-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)Nc3ccc(-c4csnn4)cc3)c2C)no1 98101349 JPFROJQIQVUARY-UHFFFAOYSA-N 379.445 4.161 0 40 GIAB C[C@H](Oc1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1)C(=O)c1ccccc1 102083718 IWLIPODLAROHTE-AFMUBRCDSA-N 389.451 4.038 0 40 GIAB O=C(NCC1(c2ccccc2Cl)CCOCC1)N(Cc1cccnc1)C1CC1 106344789 XDSPZICYTWSNHW-UHFFFAOYSA-N 399.922 4.157 0 40 GIAB O=C(COc1cccc2ccccc12)NCc1nc(-c2ccccc2Cl)no1 218916326 KLXOQAPGHVNTDA-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219293284 FTRRSCZFGNFJSR-LLVKDONJSA-N 392.242 4.127 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 219297190 PBGXYRLMODNIRL-CQSZACIVSA-N 399.878 4.378 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 222488826 PIOPBSWZLUHOPF-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)CCc1ccc3c(c1)OCCO3)CC(C)(C)O2 222645021 LBUSZEISMZZPQO-SFHVURJKSA-N 381.472 4.117 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223016448 IFVDUQBNHNOUPF-NRFANRHFSA-N 398.572 4.339 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 223736505 VUXRYACDVVWEDV-ZWKOTPCHSA-N 385.504 4.478 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1C 224481699 HOQBWEVUGKBPHT-UHFFFAOYSA-N 397.496 4.453 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 224592777 PTJAMNAPAHVEAO-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSC2CCCCC2)cc1C(C)C 224701653 IZHIBYJDRHVCEI-UHFFFAOYSA-N 385.595 4.471 0 40 GIAB CCCOc1ccccc1CCCNS(=O)(=O)c1c(C)cc(OC)cc1C 225301597 HTRKSZRKYLYQFZ-UHFFFAOYSA-N 391.533 4.012 0 40 GIAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225516721 KYUMHFMDJRBXIP-LJQANCHMSA-N 398.572 4.170 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCSCC1)c1cc(Cl)ccc1Cl 245174509 YQDKVUZHUZGHHG-OAHLLOKOSA-N 385.316 4.106 0 40 GIAB Cc1ccc(CN2CC[C@@H](c3nc4ccc(-c5ccncc5)cn4n3)C2)s1 306130522 JIUROBKFGJJUGT-GOSISDBHSA-N 375.501 4.151 0 40 GIAB CCn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 408939678 TXVOPRGPAYSYLO-WQRHYEAKSA-N 379.847 4.408 0 40 GIAB C[C@@H]1CCC[C@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@]2(O)C(F)(F)F 409178483 KDCYZFYPHVPDRC-XFHNUULXSA-N 382.426 4.483 0 40 GIAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCCc1c[nH]c3ccccc13)CC2 524729499 VYFYNJLULZVACJ-FQEVSTJZSA-N 378.472 4.312 0 40 GIAB biogenic Cc1ccc2sc(CN[C@](C)(C(N)=O)c3cccc(C(F)(F)F)c3)nc2c1 528423776 IFWHVLOETNNWOB-SFHVURJKSA-N 393.434 4.114 0 40 GIAB COc1c(C)cc(S(=O)(=O)NCc2ccc(-c3ccsc3)o2)cc1C 575611347 UYICSXCGULWVFT-UHFFFAOYSA-N 377.487 4.112 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H](Oc2ccncc2Cl)C1 575612576 LIBRDJXTCNNPFN-OAHLLOKOSA-N 383.835 4.074 0 40 GIAB O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)N1CC[C@@H](O)C(F)(F)C1 663853519 FEKSIBRUIMCTBZ-ZWKOTPCHSA-N 394.849 4.035 0 40 GIAB CN1C(=O)N[C@@](C)(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O 1584885769 JRWZVQRPWWPDKB-DEOSSOPVSA-N 399.450 4.003 0 40 GIAB Cn1c(SC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 928766 AWFZBMFNNRTFLJ-ZDUSSCGKSA-N 376.478 4.072 0 40 GIAB CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)cc1 1318336 ZPMQIQJCHQIVKX-OQKWZONESA-N 386.451 4.495 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)cc1 2448091 HHCGBDBZSMEUQZ-UHFFFAOYSA-N 395.532 4.433 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc2ccccc12 2635808 RWEOENVVZVEOPJ-UHFFFAOYSA-N 379.412 4.001 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1 3043659 IDEKQKHBEUDGHX-GJZGRUSLSA-N 393.512 4.166 0 40 GIAB O=C([C@H](Sc1ccccc1)c1ccc(Br)cc1)N1CCOCC1 3215120 RCCVGJCFBMKPBB-QGZVFWFLSA-N 392.318 4.141 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCC1CCCCC1 3307653 FMWLGVCTUVOPRJ-UHFFFAOYSA-N 377.912 4.392 0 40 GIAB CCCCC1=NN(C(=O)c2cccc(Br)c2)[C@](O)(C(F)(F)F)C1 4163520 XPYXFVNJNIVCRY-CQSZACIVSA-N 393.203 4.092 0 40 GIAB COc1cccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)c1 4356523 BXZLGLLTLBEHRR-UHFFFAOYSA-N 391.496 4.224 0 40 GIAB COc1ccc(NC(=O)c2cc(Br)cc(C)c2OC)c(OC)c1 4704003 AUJHSKSKMFKDQO-UHFFFAOYSA-N 380.238 4.036 0 40 GIAB CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 4899352 UYHLVWFMDNEZAB-UHFFFAOYSA-N 390.487 4.354 0 40 GIAB CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(F)cc1 5084727 VVNGJDRSMOXWPV-UHFFFAOYSA-N 396.491 4.429 0 40 GIAB O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCN(c2ccccc2)CC1 5701616 WCQFFEYVKFRYNE-UHFFFAOYSA-N 390.483 4.039 0 40 GIAB O=C(COc1ncnc2scc(-c3ccccc3)c12)N1CCc2ccccc21 6566705 LJIZYJMHADJHKD-UHFFFAOYSA-N 387.464 4.326 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(OC(F)(F)F)cc1 6580788 LGPSUPVETHTOPE-UHFFFAOYSA-N 377.322 4.032 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1 6628293 JEYWULOHUQTQBR-UHFFFAOYSA-N 398.435 4.175 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c1C 6736962 SLEIUSFVMSJRSZ-UHFFFAOYSA-N 379.460 4.169 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)c1)[C@H]2C(=O)O 6820375 MPFXIFDKUUEHKA-XNISGKROSA-N 378.266 4.081 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1 7195736 DAYGIQDPOIBIPF-UHFFFAOYSA-N 397.500 4.211 0 40 GIAB COc1cccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C)c2ccccc2)c1 7235168 YWWYWOGNSHSELG-GOSISDBHSA-N 394.500 4.173 0 40 GIAB O=C(c1ccco1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1 7424631 WWCKPBIACWAXHM-UHFFFAOYSA-N 386.864 4.476 0 40 GIAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 7881821 JSVZVOGWYUUZCV-GOSISDBHSA-N 394.471 4.025 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 7929411 CFBYTIQNMVGNNI-LLVKDONJSA-N 394.652 4.061 0 40 GIAB COc1ccc(-c2nnc(S[C@H]3CCCC3=O)n2-c2ccccc2F)cc1 7985461 CMBGMMHXHOEZOH-SFHVURJKSA-N 383.448 4.296 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2cccc(OCc3ccccc3)c2)nc1C 7988456 MPXQLNQGOSVIIJ-UHFFFAOYSA-N 396.468 4.460 0 40 GIAB CSCc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12 8071737 FNWKRDHUAXSTIW-CJNGLKHVSA-N 375.490 4.148 0 40 GIAB CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(-c2ccccc2)c1C 8428666 WTTYZPIIQDTXAD-UHFFFAOYSA-N 386.517 4.325 0 40 GIAB CCCc1c(C(=O)OCC)cnc2nc(SCc3ccc(Cl)cc3)nn12 9306696 VBKLMOQXWQKDMX-UHFFFAOYSA-N 390.896 4.199 0 40 GIAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccccn1 9476894 OCQLKBZNYIRWLV-UHFFFAOYSA-N 392.509 4.162 0 40 GIAB O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1cc2ccccc2o1 9531632 GSMICWSYDAYQPE-UHFFFAOYSA-N 398.462 4.111 0 40 GIAB CCc1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3ccccc23)cc1 9646297 KHOUIFWSKNYJIH-UHFFFAOYSA-N 375.471 4.051 0 40 GIAB CCOc1cc2c(cc1OCC)[C@H](C)N(C(=O)c1cnc(C(C)(C)C)nc1)CC2 12205644 MNEJVYUWPMJPOB-HNNXBMFYSA-N 397.519 4.331 0 40 GIAB O=C(CCC(=O)N1CCc2sccc2C1)c1ccc(Br)cc1 12215596 OERNMXBSHJTQDV-UHFFFAOYSA-N 378.291 4.058 0 40 GIAB COCCOc1c(Cl)cccc1NCc1cc(-c2ccccc2)c[nH]c1=O 12327300 HMWUVQRQVGULFJ-UHFFFAOYSA-N 384.863 4.333 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)C(c1ccccc1)c1ccccc1 12535443 KKOXKQQVRGTVTC-UHFFFAOYSA-N 381.479 4.380 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(Br)o1 12581126 BEEZZSVEOLDRHB-BZPMIXESSA-N 387.270 4.203 0 40 GIAB COc1cc(NC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)c(OC)cc1Cl 12815589 CUKOKKGFMIILLN-UHFFFAOYSA-N 396.915 4.161 0 40 GIAB Cc1cc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2nc3ccccc3s2)no1 12888138 JEZRMPSJBQCOGK-HXUWFJFHSA-N 392.484 4.405 0 40 GIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)[C@H](C(N)=O)c1ccccc1 12902677 LCVUSCKMTQFLPD-IBGZPJMESA-N 399.288 4.368 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCCN1C(=O)c1ccccc1 12983245 AENNHEZIMPLKNA-KRWDZBQOSA-N 376.378 4.339 0 40 GIAB Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCCC1 13583046 PNVRYBQQNFMBMX-UHFFFAOYSA-N 394.496 4.185 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711948 NMEGIODRSXYUCQ-QGZVFWFLSA-N 394.924 4.140 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N(Cc1ccc2c(c1)OCO2)C1CCCC1 14201907 SYCVEPJSYOQSGJ-UHFFFAOYSA-N 376.456 4.411 0 40 GIAB Cc1noc(C)c1COC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 16047143 AMQCVFZGWPKHOY-UHFFFAOYSA-N 392.455 4.040 0 40 GIAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)c1ccccc1 18209753 HSNNGRZIBLGUMY-CJNGLKHVSA-N 390.365 4.413 0 40 GIAB O=C(N[C@H](c1ccncc1)c1ccc(Cl)cc1)[C@@H]1OCOc2ccccc21 19375073 ZGLSAJXKYHFSKI-VQTJNVASSA-N 380.831 4.048 0 40 GIAB CCc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc(OC(F)F)cc1 19911265 UEGXWVMMJKSMCK-UHFFFAOYSA-N 392.793 4.337 0 40 GIAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc(C(=O)O)c1O 20145386 KAOVFWWAVACKOS-VQHVLOKHSA-N 381.359 4.450 0 40 GIAB COc1cccc(Nc2cc(C)nc3cc(-c4ccc(OC)c(OC)c4)nn23)c1 21150315 XDRKUSIMNSYWAE-UHFFFAOYSA-N 390.443 4.474 0 40 GIAB Cc1cnc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cn1 23055429 HYZMEVYHHLYCOE-UHFFFAOYSA-N 379.272 4.391 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cc1 24702281 FFTKETQSZFEKAL-UHFFFAOYSA-N 393.531 4.189 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Nc1ccc(Cl)cc1)CC3 24743426 ZHKGLIFDFBOYTK-UHFFFAOYSA-N 383.835 4.198 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccccc2Cl)cc1C 27741066 QMERFLNEWZYJLL-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB Cc1ccc(CN2C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 28580734 PNZPVDDLYNAUIE-AWEZNQCLSA-N 377.271 4.289 0 40 GIAB COc1ccc(OC)c(CN(Cc2nc(-c3cccc(C)c3)no2)C2CC2)c1 29720907 XIWCQVCPNDLDAK-UHFFFAOYSA-N 379.460 4.227 0 40 GIAB O=C(NCc1ccc(N2CCCC2)nc1)c1ccccc1CCc1ccccc1 30296586 HSQULMXVGWMENW-UHFFFAOYSA-N 385.511 4.397 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2OC)c1[C@H]1C(=O)Nc2ccc(C)cc21 32104339 LPNDMERMHSMESF-IBGZPJMESA-N 390.439 4.178 0 40 GIAB C[C@@H](NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1ccc(-c2ccccc2)cc1 32674609 XPGMNNJSBYGTDL-UTKZUKDTSA-N 376.500 4.322 0 40 GIAB COc1cc(NC(=O)CN(C)[C@H](C)c2cc3ccccc3o2)cc(OC)c1OC 32754470 GJEGLQLMYDGBHF-CQSZACIVSA-N 398.459 4.090 0 40 GIAB O=C(CN1CCC[C@@H]1c1ccc(Cl)cc1)Nc1cccc(C(=O)NC2CC2)c1 32777656 VRZOKAPPJHIDQU-HXUWFJFHSA-N 397.906 4.008 0 40 GIAB COc1ccc(OC)c(NC(=O)CSCc2ccccc2Br)c1 32794309 WQJRWOZLEVSERG-UHFFFAOYSA-N 396.306 4.338 0 40 GIAB CN(Cc1ccc(Br)cc1)C(=O)c1ccc(CN2CCCC2)cc1 32843267 ZPUMSKDIXZUNIU-UHFFFAOYSA-N 387.321 4.317 0 40 GIAB COc1ccc(CC(=O)NCc2ccccc2COCc2ccccc2)cc1 32925110 LIQMJTSQTFBHQG-UHFFFAOYSA-N 375.468 4.271 0 40 GIAB CCOC(=O)c1nc(-c2cccs2)[nH]c1NC(=O)c1ccccc1Cl 33435930 OOXOGHJVPJGFKO-UHFFFAOYSA-N 375.837 4.221 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)c1 35288581 KYWGZPGANSWBTI-FRIKZZABSA-N 395.478 4.345 0 40 GIAB CCCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1 35291563 MMCAESNDSXKSGW-UHFFFAOYSA-N 381.457 4.042 0 40 GIAB Fc1ccc(-c2noc(Cc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1 35592659 DYFCHTSWPOKIEB-UHFFFAOYSA-N 381.388 4.319 0 40 GIAB Cc1ccc2c(C(=O)CN3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1 36099482 GEXLBASQUWCPAI-UHFFFAOYSA-N 375.516 4.406 0 40 GIAB CCn1nccc1[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12 36613683 AUIQSGRRSNCKAZ-GFCCVEGCSA-N 393.422 4.045 0 40 GIAB Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)sc1C 40073693 CLCJNCRUOAUJPT-AWEZNQCLSA-N 398.315 4.310 0 40 GIAB c1csc(-c2nnc(Sc3cnc4ccccc4n3)n2C[C@@H]2CCCO2)c1 41872492 VMBRLQQDFOBBKF-ZDUSSCGKSA-N 395.513 4.280 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(OC)c1OC 45202885 AAKZPTAXKRMPOG-GFCCVEGCSA-N 395.908 4.163 0 40 GIAB CN(CC1CC1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1 47919814 MGDRQKQAPSOSPK-UHFFFAOYSA-N 386.455 4.222 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2cnn3C)c1OCc1ccccc1F 49544746 HXGQGBUQXAZIBO-OAHLLOKOSA-N 381.407 4.270 0 40 GIAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)cc1 49550688 QRMNYEVTJRALNP-INIZCTEOSA-N 395.846 4.495 0 40 GIAB O=C1c2ccccc2N[C@H](c2cnn(Cc3ccccc3)c2)N1c1ccncc1 54702584 UOHSDEKBBVDVND-QFIPXVFZSA-N 381.439 4.098 0 40 GIAB O=C(CCc1ccccc1O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 55831868 YPPQCBBAMIUTMW-UHFFFAOYSA-N 392.430 4.033 0 40 GIAB CN(CCc1ccccc1)c1ncc(-c2ccccc2F)c(-c2nccn2C)n1 57775434 JGUMMQJHRVZBCP-UHFFFAOYSA-N 387.462 4.362 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCc1ccc(OC2CCCC2)nc1 58145250 HZFBNSDGYXMFKP-UHFFFAOYSA-N 379.435 4.329 0 40 GIAB C[C@@H](NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1cccc2ccccc12 58149078 WADLDKNDXLMFOI-MRXNPFEDSA-N 387.483 4.254 0 40 GIAB CCCC(=O)NC[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)C1 58218991 JLOKYGOXODLOQZ-OAHLLOKOSA-N 388.508 4.323 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccccc2)o1 59200420 ZVZNXOAGXYJCDM-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2CCCO2)cc1 61997249 ZZSKLHGNTSJQLI-SFHVURJKSA-N 379.412 4.180 0 40 GIAB CC(C)c1nccn1CC1CCN(C(=O)Cc2c(F)cccc2Cl)CC1 62130080 QYXKPMDXRDQHSE-UHFFFAOYSA-N 377.891 4.280 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64787996 VLICFHSFIVWPTA-UHFFFAOYSA-N 399.834 4.468 0 40 GIAB COc1ccc(COC(=O)C=C(C2CC2)C2CC2)c(Br)c1OC 65552582 CPTHJDKMBZQSSE-UHFFFAOYSA-N 381.266 4.256 0 40 GIAB COc1ccc2ccccc2c1CCC(=O)NC[C@@H]1CCCN1c1nccs1 206779109 JDVQBWUDCYHTJP-KRWDZBQOSA-N 395.528 4.023 0 40 GIAB CC(C)c1ccc(OCC(=O)NCc2ccc(F)cc2)c(Br)c1 216165122 YWHXQLDXIZKATM-UHFFFAOYSA-N 380.257 4.407 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1cc(C)ccc1C 219073011 UECWTGIRYVPSPW-APWZRJJASA-N 383.488 4.498 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCc1ccc(OC)c(OC)c1 223268184 CQAMRMYFTRZYKH-NRFANRHFSA-N 397.515 4.099 0 40 GIAB CN(CCCNC(=O)CSCc1ccc(Cl)cc1F)c1ccccc1 224581980 HOXOWKYOILQQMP-UHFFFAOYSA-N 380.916 4.355 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225526760 UXRKXSMGVFDYQI-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB CC[C@@H](NC(=S)Nc1ccccc1Cl)c1ccc(S(C)(=O)=O)cc1 225722361 XODMDWTUNBSZGP-OAHLLOKOSA-N 382.938 4.181 0 40 GIAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Cl 409246433 IHYZULIQUUMMEC-OQLLNIDSSA-N 377.227 4.095 0 40 GIAB Cc1cccc(C2(NC(=O)C(=O)Nc3cnc4c(F)cccc4c3)CCCC2)c1 657957012 FDKWLFKSUPWNGN-UHFFFAOYSA-N 391.446 4.207 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccsc2)C1)c1cccc(OCc2ccccc2)c1 675008349 TYFCBDZJQKFLFB-OAQYLSRUSA-N 392.524 4.331 0 40 GIAB O=C(CC[C@H]1CCCO1)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845796 LFPDLDRBERXMBP-CYBMUJFWSA-N 399.921 4.132 0 40 GIAB Cc1cc(=O)n2c(-c3ccccc3)c(-c3ccc(Br)cc3)nc2n1C 625484 GAZPBPATLYJJGC-UHFFFAOYSA-N 394.272 4.438 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccc(F)cc12 1223970 LQAWQZSWJGJSLH-LBPRGKRZSA-N 395.463 4.381 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccc(Br)o3)n2)cc1 1284935 WHWKQIQQXDBYBY-UHFFFAOYSA-N 379.235 4.427 0 40 GIAB O=C(CCc1nc2ccccc2s1)OCc1cc(Cl)cc2c1OCOC2 2621646 NGTMFJMTTUSHGO-UHFFFAOYSA-N 389.860 4.492 0 40 GIAB COc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CN(C)C)sc2C)cc1 3218140 OECXCTMIFUYSMM-UHFFFAOYSA-N 395.528 4.222 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)C(C)(C)C 3376481 YLHFJCJHONBYNK-MDZDMXLPSA-N 378.831 4.145 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC1=O 3415804 PTEJIIDJBLMGKL-JTQLQIEISA-N 395.311 4.399 0 40 GIAB CC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 3445024 PRNOFELQZURKMD-UHFFFAOYSA-N 382.641 4.323 0 40 GIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1 3499994 VRKUMEWCBFMTFX-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3cccc(C)c3)n2n1 4050896 DAZAQVISTQENBS-UHFFFAOYSA-N 394.500 4.458 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 4867247 PLIORKUORBAFSQ-NFJKTXFASA-N 399.877 4.429 0 40 GIAB Cc1cc2c(cc(C(=O)O[C@@H](C(=O)NC3CCCC3)c3ccccc3)n2C)o1 4967232 XLGOAIJPVGKPIE-HXUWFJFHSA-N 380.444 4.037 0 40 GIAB Cc1cc(C)cc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]2C=CS(=O)(=O)C2)c1 5082508 JVRPYUKIXATQGZ-LIPMQLJGSA-N 399.556 4.164 0 40 GIAB CCOC(=O)c1oc2c(C)c(O)ccc2c(=O)c1-c1nc2ccccc2s1 5644659 SMSGXIGHVIXZTC-UHFFFAOYSA-N 381.409 4.260 0 40 GIAB biogenic C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCc2ccccc21 6028886 TWXDDLDRGRCSQT-ZDUSSCGKSA-N 390.468 4.288 0 40 GIAB CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCCO3)nc1-c1ccccc1 6235362 VNXPYCSKRFQNRV-UHFFFAOYSA-N 380.425 4.036 0 40 GIAB Cc1cnc(NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)s1 6624297 MFUDKICKGWSNJD-UHFFFAOYSA-N 382.441 4.492 0 40 GIAB biogenic Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1cccc(O)c1)S[C@@H](C)C(=O)N2 6679210 RFDAXSNLIWXUDK-SGTLLEGYSA-N 383.448 4.189 0 40 GIAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 6779524 JDPNSMPWNDLELP-UHFFFAOYSA-N 392.546 4.081 0 40 GIAB COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(C)cc3)no2)cc1 6804363 FDDFGVAOJFZCOZ-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 7061340 BJCJGIKIZJFHMQ-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 7078449 RCDVSNUGPGRENB-FBJMNJBLSA-N 391.489 4.099 0 40 GIAB Cc1cccc(Nc2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1 7278920 XREKYMKZNBBXDI-UHFFFAOYSA-N 385.514 4.184 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCC(Cc2ccccc2)CC1 8072086 GDKNZQMSLNRBOZ-UHFFFAOYSA-N 393.462 4.290 0 40 GIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)c1 8169640 JVHWZNDLPXPJBM-NTEUORMPSA-N 390.511 4.145 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 8209240 NVPUIEBTPNMLSA-UHFFFAOYSA-N 377.469 4.184 0 40 GIAB Cc1csc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 8505602 AEUNPTDLRCFGON-GOSISDBHSA-N 392.546 4.218 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(Cl)c2c(c1)OCO2 8546986 RJMQKXLJFSEJQD-UHFFFAOYSA-N 376.792 4.027 0 40 GIAB CC(=O)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cccc21 9872696 ATVADYBWOQFUKO-IBGZPJMESA-N 378.255 4.015 0 40 GIAB O=S(=O)(NCCCc1nc2ccccc2s1)c1ccc2c(c1)CCCC2 10751196 PNXMNPYAGULKQV-UHFFFAOYSA-N 386.542 4.086 0 40 GIAB CC1CCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)CC1 12291316 JSLHANLLQDHECK-QHCPKHFHSA-N 396.506 4.184 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)N=c3[nH]c4ccccc4[nH]3)cs2)cc1 12321760 UKXZVAGHJQRJEI-UHFFFAOYSA-N 376.485 4.413 0 40 GIAB CN1C[C@@H](NC(=O)CC(C)(C)C)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 12529895 BXQHNPDDXLIQNR-OALUTQOASA-N 392.503 4.187 0 40 GIAB biogenic,in-vitro O=C1c2ccccc2N[C@H](c2cccc(C(F)(F)F)c2)N1C[C@H]1CCCO1 12555056 NZQROLQAHFRKDH-QAPCUYQASA-N 376.378 4.451 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)N(C)Cc1ccccc1N1CCCCC1 12561534 VGGZYIKPETZGGJ-GOSISDBHSA-N 381.520 4.145 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)CCn2c(=O)oc3ccccc32)cc1 12816544 XVAIHUIPQGWNHE-UHFFFAOYSA-N 376.412 4.119 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2ccccc2Cl)c1 12900430 DPTIPLYZYIQUDU-CYBMUJFWSA-N 386.908 4.073 0 40 GIAB COc1ccc([C@H](CNC(=O)c2oc3ccccc3c2C)N2CCCC2)cc1 14701028 ODERJDUJAUKNJU-FQEVSTJZSA-N 378.472 4.317 0 40 GIAB COc1ccc([C@]2(C(=O)Nc3ccccc3F)CC(=O)N2c2ccccc2)cc1 15413569 PMFNYMCXWCZWHS-QHCPKHFHSA-N 390.414 4.105 0 40 GIAB CN(C[C@@H]1OCCc2ccccc21)C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 19082395 HOZNFZOBLYWVEC-JXFKEZNVSA-N 382.504 4.212 0 40 GIAB C[C@@H](NC(=O)[C@@H](c1ccccc1)C1CCCCC1)c1nc(-c2ccncc2)n[nH]1 19458028 WDCBYMXYOZXSBE-UZLBHIALSA-N 389.503 4.408 0 40 GIAB COc1cc2c(cc1OC)[C@@H]([C@@H]1CC=CCC1)N[C@@H](c1cccnc1OC)C2 19550779 BUSYLPORSCGZIT-YIFZBPKDSA-N 380.488 4.392 0 40 GIAB Cc1cccn2cc(C(=O)N3CCC(COc4ccc(Cl)cc4)CC3)nc12 19665455 NWHPZCZVZQMMKS-UHFFFAOYSA-N 383.879 4.227 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)N[C@H](C)CCc3ccc(Cl)cc3)c2n1 19714881 JOOMUEVEDZZQSK-LLVKDONJSA-N 392.837 4.380 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)Nc1ccn(Cc2c(F)cccc2Cl)n1 20429037 VXBWPUDGUAHETI-UHFFFAOYSA-N 388.786 4.097 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)c(Cl)c1 20487685 JBXREBIWIKTMBJ-KRWDZBQOSA-N 379.815 4.452 0 40 GIAB O=C(O)c1ccc([C@@H]2SC=C3Sc4nnc(C5CCCCC5)n4N32)cc1 20722178 YIKIAOXRXCZGNX-INIZCTEOSA-N 386.502 4.312 0 40 GIAB Cn1nnnc1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 22112185 BVNNPTXNVPQYGX-UHFFFAOYSA-N 398.681 4.361 0 40 GIAB COc1cc(NC(=O)c2sc(-c3cccnc3)nc2C)c(OC)cc1Cl 22237576 OXOKYVNIKOBLQD-UHFFFAOYSA-N 389.864 4.436 0 40 GIAB COc1ccc(F)cc1C(=O)COC(=O)c1csc(-c2ccsc2)n1 22379069 IBRKRTLPGXPQTK-UHFFFAOYSA-N 377.418 4.059 0 40 GIAB Cc1ccccc1[C@@H](CC(=O)Nc1ccccc1N1CCCCCC1)NC(N)=O 24473869 DPMLTJGTZQLSOM-HXUWFJFHSA-N 394.519 4.114 0 40 GIAB NC(=O)Nc1cccc(NC(=O)CCOc2ccccc2-c2ccccc2)c1 25089575 BTLOYBPMGUSWCV-UHFFFAOYSA-N 375.428 4.252 0 40 GIAB CC(C)CCC[C@H](C)NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 25344155 HWSDTPQJHABIHK-AWEZNQCLSA-N 389.565 4.127 0 40 GIAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(OC(F)(F)F)c1 25707500 MOOJLVRKKPRZSC-INIZCTEOSA-N 395.381 4.370 0 40 GIAB COc1ccc(O[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 26771303 NWSLNYHJTTWZOH-ZDUSSCGKSA-N 380.680 4.262 0 40 GIAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)NC2CCCCC2)cc1 27526444 VFTLQOUNRXIPLH-UHFFFAOYSA-N 397.523 4.062 0 40 GIAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 28404934 DDFFLDTVDPJVFK-CQSZACIVSA-N 377.271 4.289 0 40 GIAB Cc1c(NC(=O)[C@H](C)Nc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C 28908382 RSIUIDZPMROFPZ-INIZCTEOSA-N 392.503 4.047 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)cn1 30181165 ZJVFFXSRZVWGTN-UHFFFAOYSA-N 395.503 4.216 0 40 GIAB Cc1oc(-c2ccccc2)nc1CSCCC(=O)NC(=O)NC1CCCC1 32779191 RPCWBRFYWSVCBO-UHFFFAOYSA-N 387.505 4.042 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@H](C)c1ccc(F)cc1F 32863072 FVOIOFAGFTVRIX-CQSZACIVSA-N 398.457 4.387 0 40 GIAB COc1ccccc1Nc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33250470 UYBYRHRIMQKJLY-UHFFFAOYSA-N 397.500 4.162 0 40 GIAB CC(C)(C(=O)Nc1cc2c(cc1Br)OCCO2)c1ccccc1 35982482 CFXWUYIAHSYKDV-UHFFFAOYSA-N 376.250 4.137 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 38834761 MJHNNPGKCBPEGG-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)c1 39580064 LUELUYBCCRBFBS-WADWEFIESA-N 381.472 4.396 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1 40011986 RGSHURVXDAATBD-IBGZPJMESA-N 390.531 4.366 0 40 GIAB Cc1nc(-c2ccc(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)cc2)cs1 40073672 VJICDTPZAWQWAV-UHFFFAOYSA-N 394.496 4.091 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3[nH]2)CC1 43492691 JIWQCLHNYSYOJI-UHFFFAOYSA-N 392.459 4.136 0 40 GIAB Cc1nc(Cc2nn3c(-c4ccc(Br)s4)nnc3s2)cs1 44902414 PFBJXWGVLMUALF-UHFFFAOYSA-N 398.336 4.033 0 40 GIAB Cc1sc(Cc2ccc(F)cc2)nc1-c1ccc(NS(C)(=O)=O)cc1 47463052 ZSLOXORMSHAPNG-UHFFFAOYSA-N 376.478 4.220 0 40 GIAB C[C@H]1CCCCN1Cc1ccc(CNC(=O)CCOc2ccccc2F)cc1 57984833 GORIYPUTDOQKGU-SFHVURJKSA-N 384.495 4.285 0 40 GIAB Cc1cc(F)ccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccccn1 67293363 IBEWXJAOPHBYFZ-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB COc1cccc(CN(C)C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 68745526 BKKQUQKNCMLQJL-UHFFFAOYSA-N 398.466 4.215 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(-c3cccc(F)c3)n2)C1 72349375 VSJMRNGXZBWJLG-LJQANCHMSA-N 375.447 4.231 0 40 GIAB CCn1ncc(CN2CCC[C@@H](c3ccc(Nc4cccc(C)n4)cn3)C2)c1C 72353353 XPGASFOYWIJKOK-LJQANCHMSA-N 390.535 4.433 0 40 GIAB O=C(N1CCC(c2nnc(C(F)(F)F)o2)CC1)C12CC3CC(CC(C3)C1)C2 77197694 PSZHJARRFFDICH-UHFFFAOYSA-N 383.414 4.011 0 40 GIAB COc1ccc2ccccc2c1CNC(=O)/C=C/c1c(Cl)nc2ccccn12 83970405 ARFLOKHLZWYTQK-ZRDIBKRKSA-N 391.858 4.479 0 40 GIAB FC(F)Oc1ccc(N2CCO[C@@H](c3ccc(Br)cc3)C2)nc1 89783437 MUPBSQIXZCFINU-CQSZACIVSA-N 385.208 4.023 0 40 GIAB CSc1nccn1-c1cccc(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)c1 95350836 VSWBCCIDNROGBO-HUUCEWRRSA-N 383.439 4.445 0 40 GIAB CN(Cc1cccc2ccccc12)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1 95400094 VNAILGJWTVLJJJ-QHCPKHFHSA-N 388.511 4.089 0 40 GIAB COc1cc(CN[C@@H](C)[C@H](OC)c2ccccc2F)cc(OC)c1OC(F)F 95463786 VNAKQHFGCLTCFN-SGTLLEGYSA-N 399.409 4.310 0 40 GIAB Cc1cc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)ccc1Cl 96247947 OCFQHEOVAHRDEO-UHFFFAOYSA-N 392.242 4.047 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)[C@H]3CC[C@H](C)CC3)CC2)nc2cnccn12 100220110 QFCQEGSFLHVQFX-MAEOIBBWSA-N 397.567 4.472 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c1C 100586532 QNWKMDHFKUGZAL-QKKBWIMNSA-N 382.533 4.394 0 40 GIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2CC[C@@H]3C2)cc1OC 102026741 SNUBHAJWZFBQHA-VEVAPSHJSA-N 375.515 4.106 0 40 GIAB Cc1ccc(Sc2ncccc2C(=O)/N=c2\cc[nH]n2[C@@H](C)C2CC2)cc1 102870768 OCIKJPNYLFKIML-CDTGLVORSA-N 378.501 4.383 0 40 GIAB CC(=O)Oc1ccc(CCN(C)[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1OC(C)=O 104188883 IUUZLIUTMGTTJB-ZEYPLWLESA-N 387.520 4.226 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)c1 219305155 LDUOPGXAKROEGD-INIZCTEOSA-N 375.424 4.332 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2ccccc2OC)ccc1Cl 219563252 LTSGJHIBVJESCT-MRXNPFEDSA-N 391.851 4.321 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222699092 UZTSNEPITFEDOK-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 222730296 DGHINLXSRZLKPQ-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C)o2)cc1 222758154 RIEQACAJAHZBOU-UXHICEINSA-N 379.485 4.343 0 40 GIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCC2)c1C 223004599 AWXKHRQBDYWURA-RTWAWAEBSA-N 398.576 4.234 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1cc(C)cc(C)c1 224530360 CAGRYXRLWHGJLS-FQEVSTJZSA-N 383.488 4.190 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 225564053 AFPYRGNSYKUCIG-CQSZACIVSA-N 377.868 4.230 0 40 GIAB O=C(c1snnc1-c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 225780681 MQBZMWUQWDUKJO-UHFFFAOYSA-N 381.476 4.439 0 40 GIAB CC(C)Sc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1 225815532 BQEARRAWJITNFR-UHFFFAOYSA-N 377.413 4.075 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1)CCCC2 225855597 PRIACRVBAOQWCM-UHFFFAOYSA-N 375.490 4.162 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 242602908 CKIGNRFDVNOORK-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CSc1nc(O)c2c(C)csc2n1 408595604 KGULVUCETQTSPQ-UHFFFAOYSA-N 379.894 4.398 0 40 GIAB COc1ccc(-c2nnc(SC(=O)c3ccccc3Br)o2)cc1 408692966 ZPEVSIYTOSJCIP-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB Cn1c(=O)c(CN2CCC(c3ccnc4ccccc34)CC2)cc2ccccc21 567120524 FMXGQVDBPPFXGX-UHFFFAOYSA-N 383.495 4.466 0 40 GIAB Cc1ccc(C(=O)N(Cc2scnc2C)C[C@@H]2CCNC2)cc1C(F)(F)F 638187320 PPMOWOHEADMHCO-CQSZACIVSA-N 397.466 4.031 0 40 GIAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@@H]2COc3cc(F)cc(F)c32)n1 680153965 HNZKXHFIQMUGOK-OAHLLOKOSA-N 399.397 4.176 0 40 GIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3csc(Cl)c3)cc2)CC1 1124254947 LITBFANVIRMVIV-UHFFFAOYSA-N 398.937 4.074 0 40 GIAB CC(C)(C)c1cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2n1 1888916664 MCGHKOQRAQCWAG-UHFFFAOYSA-N 376.504 4.122 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 894321 IKSIORSBJNUOGP-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@H](C)C3)nnc2-c2ccco2)cc1 919747 HYQQNQDOFBBJNK-INIZCTEOSA-N 396.516 4.186 0 40 GIAB Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 981621 LVILMNTWDROQCJ-UHFFFAOYSA-N 392.543 4.461 0 40 GIAB CC1CCN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)CC1 2199591 JDRDPSGFNZJUDB-UHFFFAOYSA-N 399.541 4.293 0 40 GIAB COc1cccc(-c2csc(N[C@@H]3OC(=O)c4c3ccc(OC)c4OC)n2)c1 2204331 SMUXNAJAEFKYMY-GOSISDBHSA-N 398.440 4.117 0 40 GIAB CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN(C)C1CCCCC1 2453017 YIRJRNZTTRSXPB-UHFFFAOYSA-N 391.899 4.201 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(SC)cc1 2463441 ZDADDUBXLZTFOB-GDBMZVCRSA-N 390.530 4.010 0 40 GIAB O=C(Oc1csc(=S)n1C(=O)c1ccc(F)cc1)c1ccc(F)cc1 3115078 KXPNJLIJCAFJGZ-UHFFFAOYSA-N 377.393 4.465 0 40 GIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)NCc1ccc(Cl)cc1 3226661 DFMDRPDSRIAJQW-UHFFFAOYSA-N 393.870 4.404 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1 3431966 JFSXUBFGSABCNZ-UHFFFAOYSA-N 396.878 4.412 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@H](C)c3ccc(F)cc3)n2c2ccccc12 3444907 LXLLILXDPXJWEY-CQSZACIVSA-N 394.475 4.300 0 40 GIAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)c2cc1C(C)C 3516778 COBKNIZAMPDHMQ-NPMXOYFQSA-N 396.487 4.226 0 40 GIAB CCCCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(O)c(OC)c2)S3)cc1 3843265 XKVTVLBLRPWXIE-LJQANCHMSA-N 398.488 4.186 0 40 GIAB biogenic CCN(CCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12)c1cccc(C)c1 4062359 OURDRPCIHXVSBM-UHFFFAOYSA-N 377.488 4.000 0 40 GIAB COc1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C)c(OC)c1 4127552 QZNZFLFLNOTMSV-UHFFFAOYSA-N 398.484 4.300 0 40 GIAB COc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccccc2)cc1 4518084 FERYWLUOTMCFNN-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccc(F)cc1 4726552 RXLSWSVSBPSJSS-GOEBONIOSA-N 396.365 4.427 0 40 GIAB N=C1S[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1c1ccccc1 5068779 QRPBAHWDNDSVSX-CQSZACIVSA-N 394.283 4.405 0 40 GIAB CCn1c(C)cc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)c1C 5293510 RIERHQXDQJLZGH-UHFFFAOYSA-N 385.489 4.370 0 40 GIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)C1=NN(c2ccccc2)C(=O)CC1 5488538 DTRNKPPDQPYIJC-OUKQBFOZSA-N 396.450 4.374 0 40 GIAB C[C@H](NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)c1ccccc1 6108976 RIIGWYVMOLXRRV-LBPRGKRZSA-N 398.557 4.122 0 40 GIAB O=C(/C=C/c1cccc(Br)c1)OCC(=O)c1c[nH]c2ccccc12 6345104 UQFQFNZGSDWMJB-CMDGGOBGSA-N 384.229 4.370 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 6559902 SHANKINSKOTDDV-RHSMWYFYSA-N 381.501 4.432 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)o2)cc1OC 6790546 SHLJGTWUDHJTRY-UHFFFAOYSA-N 395.440 4.210 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc(C)s3)o2)c(OC)c1 7619828 LEFQGOKZHZVECB-UHFFFAOYSA-N 376.459 4.099 0 40 GIAB Cc1cc2nc(N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2n1 7737977 AFSADNQYDXEMMI-UHFFFAOYSA-N 377.879 4.171 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)CCC2 7799545 FRTXLARQCMVLGZ-UHFFFAOYSA-N 376.485 4.139 0 40 GIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 7881839 BMFNKGLIXJMBCP-LLVKDONJSA-N 393.668 4.094 0 40 GIAB CCOc1ccccc1-n1c(SC[C@H]2CCCCO2)nnc1-c1cccnc1 7979612 MTQQQGYMFKIMOV-QGZVFWFLSA-N 396.516 4.389 0 40 GIAB Cc1ccc(-c2nc(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)cs2)cc1 8230713 YDTMJXRKHCEVPH-UHFFFAOYSA-N 391.496 4.192 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nncn2C(C)C)o1 8315419 WYWLUGZCHAJHTO-UHFFFAOYSA-N 382.449 4.165 0 40 GIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 8493334 PJTXIANBAJBXMW-UHFFFAOYSA-N 397.880 4.059 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1 8747700 WUMNIKMFALVTOV-UHFFFAOYSA-N 396.878 4.058 0 40 GIAB COc1ccc(-c2cc(NC(=O)[C@H]3COc4ccccc4O3)ccc2OC)cc1 8754009 KOKMYMIGSXRYMK-JOCHJYFZSA-N 391.423 4.149 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NC(=O)COc3ccccc3F)ccc21 9164903 OLXOQHKATARFMT-UHFFFAOYSA-N 384.451 4.169 0 40 GIAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2Oc2ccccc2)cc1 9616784 ONJFJXPKBFXLJT-UHFFFAOYSA-N 395.480 4.454 0 40 GIAB Cc1cc(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(Cl)c3s2)on1 11694239 FJPLZFFHEWNXRW-UHFFFAOYSA-N 392.912 4.153 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2cccc(Cl)c2)ccc1=O 12062960 PPXUDCQSARYPJU-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB Cc1cccc(CN2Cc3ccccc3OC3(CCC(CN(C)C)CC3)C2)n1 12088448 KMDPPDYLMODHBU-UHFFFAOYSA-N 379.548 4.275 0 40 GIAB CCCc1cc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)sc1C 12254868 BHGCTMYWUSAJAB-GOSISDBHSA-N 375.465 4.325 0 40 GIAB CCc1cccc2c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c[nH]c12 12344267 OKWAYCCXNOQSSM-UHFFFAOYSA-N 393.506 4.497 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cc(C(F)(F)F)c[nH]c3=O)cc12 12732102 IXAVBLRVERJKCL-UHFFFAOYSA-N 398.410 4.022 0 40 GIAB CC(C)c1ccc(-c2nnn(CCC(=O)Nc3ccc(Cl)cc3F)n2)cc1 12755654 UDQKTGMBHQXAJG-UHFFFAOYSA-N 387.846 4.285 0 40 GIAB COc1ccc(C[C@@H](NC(=O)Nc2cc(C)on2)c2ccc(OC)cc2)cc1 12791495 KJXORQDTYCWLTE-LJQANCHMSA-N 381.432 4.106 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)CCNC(=O)Nc1ccccc1 12890619 WHGHZKHHMZATHZ-UHFFFAOYSA-N 380.275 4.164 0 40 GIAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714124 HFGYRXHUAMGAAX-KRWDZBQOSA-N 394.924 4.140 0 40 GIAB CCCOc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(F)cc3)c(=O)n12 14291540 CNAPLMXTJLGSCJ-UHFFFAOYSA-N 397.431 4.089 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3[nH]ncc32)ccc1OCc1ccc(Cl)cc1 15082806 CVWKCQJQPNYYSX-HNNXBMFYSA-N 383.835 4.125 0 40 GIAB CC[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccc(C)cc1 15301175 KFGFQGSULJITOG-LEWJYISDSA-N 394.515 4.171 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1 15425227 ZUIFITZSYHJIIJ-UHFFFAOYSA-N 394.500 4.020 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2ccc(F)cc2)c1 15828025 DYSKYEZIKWYVMK-GOSISDBHSA-N 375.465 4.299 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1c(F)cc(F)cc1Br 16149056 HORNKUUAHRQRCD-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)OCc3cc(-c4ccccc4)on3)cc2NC1=O 18492054 LBKBCQHILDZPDU-LBPRGKRZSA-N 380.425 4.131 0 40 GIAB CC(=O)N1CC[C@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)(C)C)C1 19016417 DEVZJRAGNNABQO-XMMPIXPASA-N 396.506 4.189 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H](c2ccccc2)N2CCCC2)cc1OC 19560175 FYQCRGMKAWFBIM-OFNKIYASSA-N 394.515 4.204 0 40 GIAB CCN1CCC[C@](O)(c2nc(C)c(CCOc3ccccc3Cl)s2)CC1 19705431 VFZOQWFUBHQZDM-HXUWFJFHSA-N 394.968 4.420 0 40 GIAB Cc1ccc([C@@]2(O)CCN(C(=O)c3cc(-c4ccccc4Cl)no3)C2)cc1 19716802 VZFGSUQPQQGICY-OAQYLSRUSA-N 382.847 4.037 0 40 GIAB COc1cccc(CC[C@H]2CCCCN2C(=O)c2ccc3c(c2)ncn3C)c1 19718640 DJOHIQNUIFGKLF-LJQANCHMSA-N 377.488 4.209 0 40 GIAB CCOC(=O)N1CCN([C@H](c2cccs2)c2c(C)[nH]c3ccccc23)CC1 20191935 RNUAYIUMCVOJLD-HXUWFJFHSA-N 383.517 4.401 0 40 GIAB COc1ccc(C(=O)N2CN(Cc3ccncc3)Cc3c2sc(C)c3C)cc1 20218823 DASPYWMUBNVAMJ-UHFFFAOYSA-N 393.512 4.389 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)c1 20457841 OLHIABIVHHIUEF-SFHVURJKSA-N 377.488 4.190 0 40 GIAB COc1ccc(-c2cs/c(=N\c3cccc(C)c3C)n2N2CCOCC2)cc1 22761831 VQYCCNCRGXVORX-FCQUAONHSA-N 395.528 4.043 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1cccnc1)Cc1ccc(OC)c(OC(C)C)c1 22931886 BLGBPAVHTWPNKY-JOCHJYFZSA-N 397.563 4.364 0 40 GIAB COc1ccc(-c2noc(CN3CCC[C@H](c4nc5ccccc5o4)C3)n2)cc1 24666587 IOOAEGUWDYFVMM-INIZCTEOSA-N 390.443 4.266 0 40 GIAB CS(=O)(=O)c1nc2ccccc2n1Cc1sc2ccccc2c1Cl 25277712 LYYDDEMSTBMOHY-UHFFFAOYSA-N 376.890 4.356 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(C2SCCS2)cc1)c1ccsc1 25329714 RFILKUNSEPFBCE-MRXNPFEDSA-N 378.588 4.259 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H]1c1ccc(F)cc1 25372464 GZXMTARANHKOFJ-MRXNPFEDSA-N 384.270 4.114 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2coc(-c3ccccc3)n2)cc1OC 25617233 IASOJKMPKLGEDE-LJQANCHMSA-N 392.455 4.265 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)N3CCC(NC(=O)c4ccccc4)CC3)o2)c1 25829744 DWOJIQUXCJREDI-QGZVFWFLSA-N 390.487 4.000 0 40 GIAB Cc1ccc(C(=O)N[C@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cn1 29319907 AGLPSEQGLYSTGQ-CYBMUJFWSA-N 388.393 4.394 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)cc1 32074777 WGRQFRPPSQAXKB-GOSISDBHSA-N 388.427 4.233 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1C 32842267 PAYBOAMEDDNZNL-UHFFFAOYSA-N 379.485 4.469 0 40 GIAB CC[C@H](C)[C@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 32848631 SUVJAURYCCQGMI-UGSOOPFHSA-N 390.409 4.194 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4CCC(O)CC4)cc3)sc2c1 33040078 XXJKYZYIIJUJIZ-HNNXBMFYSA-N 395.528 4.055 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)n1nnc(-c2ccccc2)n1 40161419 VMPXRVWCOFEDLQ-NRFANRHFSA-N 379.423 4.294 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2c(C)nn(C)c2C)c2ccccc2)c1C 46086175 KNQBKZHLPNGKKK-UHFFFAOYSA-N 377.488 4.266 0 40 GIAB COCCn1c(-c2csc(N(C(C)=O)c3ccccc3)n2)nc2ccccc21 48880485 CYWYDDWFIYQMNT-UHFFFAOYSA-N 392.484 4.491 0 40 GIAB CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 55079186 RWUKJCMUEGLWHJ-UHFFFAOYSA-N 379.891 4.333 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)c(OC)c1 57316147 OHMACCLCGBLGFH-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB COc1ccc(OC)c(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)c1 58638262 ITBWHDNTSFCORL-UHFFFAOYSA-N 393.487 4.498 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 60807210 AFPYRGNSYKUCIG-AWEZNQCLSA-N 377.868 4.230 0 40 GIAB Cc1cc2oc(=O)cc(Cn3c(-c4ccccc4)noc3=O)c2cc1C(C)C 65723052 WVFRFAAIXBBKQA-UHFFFAOYSA-N 376.412 4.090 0 40 GIAB Cc1cc(C(F)(F)F)c2c(=O)n(Cc3ccc(C(C)(C)C)cc3)n(C)c2n1 69530845 GKYVUKLLXRMHJO-UHFFFAOYSA-N 377.410 4.408 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(Cl)nn2)CC1 71285406 SSCQWJSLQDYUGV-UHFFFAOYSA-N 384.789 4.004 0 40 GIAB C[C@H](C(=O)Nc1ccccc1F)[S@@](=O)Cc1csc(-c2ccccc2)n1 71801184 KKLIZPIBDHJBKP-ZBSNKRKSSA-N 388.489 4.225 0 40 GIAB Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)COC23CCC(C(C)(C)C)CC3)c(C)c1 71980548 YNCWWTXKEHUANF-OTQYULQBSA-N 387.520 4.470 0 40 GIAB Cc1cc2occ(CC(=O)NCCC(=O)Nc3ccc(Cl)cc3)c2cc1C 72427607 OKWBWFMNIXTVJH-UHFFFAOYSA-N 384.863 4.391 0 40 GIAB O=C(NCCN1CCC(c2cccs2)CC1)c1cccc(Br)c1 77104041 FQGYCGTUUGCYRN-UHFFFAOYSA-N 393.350 4.120 0 40 GIAB C[C@@H]1Cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1 78404026 STBPNWOTSJIXSY-GOSISDBHSA-N 392.524 4.434 0 40 GIAB CCOCCO[C@H](C)C(=O)Nc1ccc(Nc2ccc(F)cc2)c2ccncc12 84802722 ZJCXACUEVYQUNV-OAHLLOKOSA-N 397.450 4.498 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CCC[C@@H](c2nnc(C(F)(F)F)o2)C1 90590724 QLUAYHMBZNLIEM-ABZNLYFFSA-N 385.773 4.161 0 40 GIAB CCCc1nnsc1C(=O)N1CCO[C@@H](c2cc(Cl)cc(Cl)c2)C1 90613811 ZGOSBLPDKQHKIF-CQSZACIVSA-N 386.304 4.011 0 40 GIAB C[C@H](C(=O)Nc1nc2ccccc2s1)N(C)Cc1nc2ccccc2s1 95350409 NAVRKXNDMWHEEE-GFCCVEGCSA-N 382.514 4.365 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC[C@H]3Cn3ccnc3)cn2)cc1C 95409095 RTWLUXBEXGETSS-IBGZPJMESA-N 391.475 4.384 0 40 GIAB Cc1nn(C)c(C)c1CCC(=O)O[C@@H](C(F)(F)F)C(C)(C)c1ccccc1 95458083 NEQKKTZILCMTSV-GOSISDBHSA-N 382.426 4.421 0 40 GIAB Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2cccc(F)c2)c1 100426511 CCMWHUCOGUKBCH-NHCUHLMSSA-N 395.478 4.482 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(OC)cc(OC)c2)c1 103247995 XPDLYQIPIHGENF-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB O=C(Nc1ccccc1Cl)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206790123 SQXULUOPXDEXQM-LBPRGKRZSA-N 384.789 4.154 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 216445472 PNKIAWAENVLALJ-UHFFFAOYSA-N 380.897 4.396 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222712022 MNXFZUPWAGCNKG-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 223075430 VWXSGIOGDZDDDU-PMACEKPBSA-N 384.549 4.007 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c3ncccc23)cc1Cl 223252932 KUVKFIZFGRZVQQ-UHFFFAOYSA-N 392.864 4.096 0 40 GIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223546652 BECNHNNJGLYFDV-OAQYLSRUSA-N 394.559 4.222 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 223759204 BYFNTKTYHLYLDS-GOSISDBHSA-N 396.531 4.102 0 40 GIAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12 223927724 OCZIJVKYVGMAQW-UHFFFAOYSA-N 380.425 4.210 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)NCc1nc(-c2ccccc2)no1 225340066 FYNRRWJMSNWACR-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1cc(C(=O)OC)ccc1Cl 225442774 WWUFINHTHBZVPF-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225475371 UEESGFIPFNBROS-IBGZPJMESA-N 396.531 4.131 0 40 GIAB COc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225576648 PNAGKKWOKRSXTG-UHFFFAOYSA-N 390.886 4.016 0 40 GIAB COc1ccccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N[C@H]2Cc1ccccc1 257264977 LWUKYSQPDDLYEO-HRZCLMFYSA-N 390.527 4.052 0 40 GIAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cccc(C)c3)n2)cc1 408583690 WQHCZBAXLODMCY-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 408624083 AYIXQWGIWVVZEY-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCCCCC2)cc1 408677066 PSLKKKRACXWSPS-UHFFFAOYSA-N 376.456 4.200 0 40 GIAB CC(C)c1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 408705965 RMYLZPBKPRKFMK-UHFFFAOYSA-N 392.496 4.134 0 40 GIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCCCC1 408772579 DBGRSRFZTASENL-JOCHJYFZSA-N 380.513 4.087 0 40 GIAB O=C(c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCC1 408979159 PGYWPZLTDRBXHK-UHFFFAOYSA-N 395.466 4.380 0 40 GIAB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)N(C)C1=S 409038729 VPHAABROSPNXBP-ATVHPVEESA-N 386.904 4.339 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=S 409083852 VWKPRNLDCXQWMS-PDGQHHTCSA-N 386.904 4.387 0 40 GIAB Cc1nc(COc2cccc(C(=O)Nc3c(C(F)F)n[nH]c3C)c2)cs1 537735518 CBDSAQUZTXTHKR-UHFFFAOYSA-N 378.404 4.252 0 40 GIAB COc1ccc(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)cc1F 585148331 ZMZGFUJDMGEONU-CYBMUJFWSA-N 377.462 4.088 0 40 GIAB COc1ccc2c(c1)CN(C(=O)CCc1cc(OC)no1)[C@H](C1CCCCC1)C2 612203348 AYCQGYGHDBZGEN-NRFANRHFSA-N 398.503 4.158 0 40 GIAB O[C@@H]1[C@@H](CN(Cc2ccco2)Cc2ccco2)CC[C@H]1Oc1ccc(F)cc1 643587715 KGBRYWFCNJSHMD-NPFVIJTESA-N 385.435 4.232 0 40 GIAB Cc1sc([C@H](C)NC(=O)C2=CCCNCC2)nc1-c1ccc(Cl)cc1 1263090347 IQBPJDSMOUNMGI-LBPRGKRZSA-N 375.925 4.259 0 40 GIAB COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCCC2 668297 GGSWZXWUZBUPDG-UHFFFAOYSA-N 397.452 4.162 0 40 GIAB CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 716321 ORNMYRAKZORYNR-VBKZILBWSA-N 380.444 4.449 0 40 GIAB Cc1cc(OCC(=O)Nc2nc3ccccc3s2)ccc1Br 722763 OIADWDWFZLULIO-UHFFFAOYSA-N 377.263 4.385 0 40 GIAB O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 1105609 HWEWPCNDISFVIM-UHFFFAOYSA-N 390.447 4.047 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2)N1C[C@H](O)c1ccccc1 2343897 YQUICVCDQRSOQI-UGKGYDQZSA-N 397.430 4.072 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2)N1C[C@@H](O)c1ccccc1 2343902 YQUICVCDQRSOQI-DENIHFKCSA-N 397.430 4.072 0 40 GIAB CCOc1ccc(-c2nnc(NC(=O)COc3ccc(Cl)cc3C)o2)cc1 2660538 OVQQFMBPBOFARD-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB Cc1nc(SCC(=O)N2CCCC[C@H]2C)c2c3c(sc2n1)CCCC3 3264039 QPPWTYXJOLGHRG-GFCCVEGCSA-N 375.563 4.372 0 40 GIAB COc1ccc(CCN(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1OC 3266318 DYWJIUSQHKEASN-CSKARUKUSA-N 393.405 4.437 0 40 GIAB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)NC1CC1 3551854 BUWMZFQWWBDHBV-UHFFFAOYSA-N 398.509 4.024 0 40 GIAB COc1ccc(NC(=O)[C@H](NC(=O)Cc2cccs2)c2ccc(C)cc2)cc1 3615226 ZPHFBXSFSJKGKU-OAQYLSRUSA-N 394.496 4.104 0 40 GIAB aggregator COc1cc(CC(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC 3615342 IRABPQPBSUEPIQ-UHFFFAOYSA-N 391.467 4.161 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)c1OC 4176162 KFJGWAJHZOIZQI-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB Cc1csc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)cn12 4249077 MCAFNQCRKHOFKO-UHFFFAOYSA-N 377.425 4.352 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(C)c1 4852055 KFOMJTGDTBTQNZ-CQSZACIVSA-N 384.505 4.151 0 40 GIAB O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1cc(Cl)ccc1Cl 4941964 IKOBMWWFEJUCLX-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 5017212 HPSLLHBFXYQKPL-UHFFFAOYSA-N 384.505 4.341 0 40 GIAB C[C@@H](OC(=O)c1cccc(OCc2ccccc2)c1)C(=O)Nc1ccccc1 5312529 CNRAZIVABVJZKQ-QGZVFWFLSA-N 375.424 4.450 0 40 GIAB CN(C(=O)Cn1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(CC(C3)C1)C2 6490367 JIRIVYWPSAVAJE-UHFFFAOYSA-N 381.442 4.207 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 6549913 SMLXURUBNUWNNP-UHFFFAOYSA-N 396.491 4.035 0 40 GIAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccsc4)c(C)c3cc2c1C 6623995 KXYBTBWRIFTDHR-UHFFFAOYSA-N 395.480 4.427 0 40 GIAB biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)CC1 6932033 KZQJRTODKNGHNR-OAHLLOKOSA-N 393.314 4.418 0 40 GIAB CCOC(=O)c1sc2nc([C@@H](C)Nc3ccc(CC)cc3)[nH]c(=O)c2c1C 7003567 RVFVHOVMNFCPJH-GFCCVEGCSA-N 385.489 4.205 0 40 GIAB Cc1cc(C)cc(Nc2nc(NCC(=O)O)nc(Nc3cc(C)cc(C)c3)n2)c1 7498219 BBBICBNZWKYWRN-UHFFFAOYSA-N 392.463 4.089 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C 8041133 JAGJZNILFAFBOO-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB C[C@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 8085897 ZUSIAHNSGDIJKN-HIGJEIRPSA-N 388.939 4.240 0 40 GIAB Cc1oc2cc(OCC(=O)NC3CCCC3)ccc2c(=O)c1-c1ccccc1 8278629 SOQKIYHWUDXXPR-UHFFFAOYSA-N 377.440 4.206 0 40 GIAB CC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 8429278 XKJMPZRVYXTOAW-NRFANRHFSA-N 389.879 4.394 0 40 GIAB Cc1ccccc1OCc1nn(CC(=O)Nc2ccc(Cl)cc2)c(=S)o1 8571601 XWQCLBWOVVCAJP-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1F 8772232 PEOIKSXZNYETBY-UHFFFAOYSA-N 376.431 4.359 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(-n3nccc3C)cc2)c1 9531073 VAJYTTVPPDMXIY-NRFANRHFSA-N 391.471 4.175 0 40 GIAB CCCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C(C)C 11565847 LROADLABDHRNFP-UHFFFAOYSA-N 396.597 4.186 0 40 GIAB COc1ccc(CN2C[C@@H]3CCC[C@H](C2)C3(O)c2ccc(C)cn2)c(C)c1C 12089095 NOXULBYTQYEMCM-SVGJNIJCSA-N 380.532 4.135 0 40 GIAB CC1CCN(C(=O)Cn2cc(CN(C)C)c3ccnc(-c4cccs4)c32)CC1 12134656 YPNGKXNLXBQALE-UHFFFAOYSA-N 396.560 4.085 0 40 GIAB O=C(Cc1csc2nc(-c3ccccc3)cn12)N[C@@H]1CCOc2ccccc21 12507154 RYDMQHFHDHJNCP-GOSISDBHSA-N 389.480 4.245 0 40 GIAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)cc1 12527346 KSCDZDSRQCMZSI-UHFFFAOYSA-N 397.544 4.296 0 40 GIAB C[C@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)C1 12544223 GDGHUGLMABQKKT-HNNXBMFYSA-N 383.496 4.294 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 12601635 JSEVRGIDKBLNNO-LJQANCHMSA-N 388.515 4.349 0 40 GIAB Cc1nc(NC(=O)COc2cc(Cl)ccc2Cl)sc1-c1nccn1C 12744638 DCMKSDYJUGRZMX-UHFFFAOYSA-N 397.287 4.176 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3Br)o2)cs1 12871831 JCAYRJLVDOQENI-UHFFFAOYSA-N 377.263 4.404 0 40 GIAB COc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc4nccnc4c3)C2)c1 13683043 JJADCGGJSXCHCX-NRFANRHFSA-N 398.422 4.223 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc1 13692140 LXYNANUULTWFTB-UHFFFAOYSA-N 377.425 4.126 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 14037448 FTBPCSHQIPCXEO-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1 15608604 YMTYGHVBONUPBN-CYBMUJFWSA-N 378.394 4.415 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(Cl)c(C)c2)c1 15827847 IFXDCVCYELGEFV-LJQANCHMSA-N 389.879 4.408 0 40 GIAB COc1ccc(OC)c(Nc2nc(CC(=O)Nc3ccc(C)cc3)cs2)c1 16850277 RGIBVWZQEHAIJR-UHFFFAOYSA-N 383.473 4.394 0 40 GIAB CS(=O)(=O)N1CCCc2cc(-c3csc(Cc4ccccc4)n3)ccc21 16941582 VESLXDJWWVGTIZ-UHFFFAOYSA-N 384.526 4.113 0 40 GIAB CCCOC(=O)c1ccc(Oc2c(-c3ccc(OC)cc3O)n[nH]c2C)cc1 18038467 YJWGXBKPNKHCBV-UHFFFAOYSA-N 382.416 4.458 0 40 GIAB CC[C@H](C(=O)N1CCC[C@H](c2noc(-c3ccccn3)n2)C1)c1ccccc1 19500548 KRRRJNGUOUMXQT-ROUUACIJSA-N 376.460 4.031 0 40 GIAB COc1ccc([C@@H]2N[C@H](c3ccccn3)Cc3cc(OC)c(OC)cc32)cc1 19557800 MIEWNDFWZMLDSB-REWPJTCUSA-N 376.456 4.084 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 20111028 XHHZTTRALSHNQT-SFHVURJKSA-N 394.924 4.229 0 40 GIAB COc1ccc(-n2nc(C)c3c2C[C@@H](c2ccc(OC)cc2OC)CC3=O)cc1 20633131 GQXDVVCVLHKCPA-OAHLLOKOSA-N 392.455 4.119 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccccc4C)c(=O)n23)cc1 20768023 LNMPRIBTGYJAOQ-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N2CCCCC2)cc1 27581613 RFRZSVGXMGCGIL-OAQYLSRUSA-N 386.923 4.371 0 40 GIAB Cc1cc(OCC(=O)Nc2noc(-c3ccc(F)cc3)n2)cc(C)c1Cl 32624294 DEKUPZDKXRZNEM-UHFFFAOYSA-N 375.787 4.163 0 40 GIAB O=C(CCN1CCC(c2c[nH]c3ccccc23)CC1)Nc1ccc2c(c1)OCO2 32825229 IIDYJKGTYMJLBJ-UHFFFAOYSA-N 391.471 4.105 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)N[C@@H]1CCSc2ccc(F)cc21 32891565 BNTKSFCCJPZAQM-HXUWFJFHSA-N 399.535 4.458 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)Nc1ccc(F)cc1 32907166 HXOUUVJKMVNWFC-UHFFFAOYSA-N 385.420 4.118 0 40 GIAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cc2c(F)cccc2s1 36185327 JKSIRYCDKJRVIG-UHFFFAOYSA-N 386.448 4.150 0 40 GIAB Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)NCc3ccco3)c12 36613227 GMSXUDQAQNZECG-UHFFFAOYSA-N 386.455 4.188 0 40 GIAB CC(=O)Nc1ccc(F)c(NC(=O)c2cc3cc(Br)ccc3[nH]2)c1 40062216 LZTSVTODSRQOFQ-UHFFFAOYSA-N 390.212 4.280 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2cnn(-c3ccccc3)c2C(C)C)c1 40069750 MASXXENNTHKJAI-UHFFFAOYSA-N 381.407 4.174 0 40 GIAB COc1ccc(F)cc1[C@@H](C)NC(=O)NC1CCN(Cc2cccc(C)c2)CC1 45743739 HDXBKAPVLHMDOH-QGZVFWFLSA-N 399.510 4.168 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2C)C1 45886842 HWMXBZHAECNZOD-CQSZACIVSA-N 380.469 4.188 0 40 GIAB COC(=O)Nc1ccc(NC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1 47583943 SAGDMOCUZCCUPQ-UHFFFAOYSA-N 379.363 4.130 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Nc2ccccc2-n2cccn2)c1 48151344 VZBGOLURSBHILH-IBGZPJMESA-N 392.459 4.259 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)c(C)n1CC(F)(F)F 53366895 WLWINDWBZRRIJV-MRXNPFEDSA-N 384.373 4.450 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c(-c2cccc(F)c2)n1 57508181 SAMISKNNIWBCSS-UHFFFAOYSA-N 393.462 4.176 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62130229 FIAZQQGWDKKYEY-UHFFFAOYSA-N 377.463 4.171 0 40 GIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1c(F)cccc1F 72205994 KUELAORTMAQOAK-UHFFFAOYSA-N 380.394 4.190 0 40 GIAB O=C(O)c1ccc(CN2CCOC[C@H]2c2nc(-c3cccc(Cl)c3)c[nH]2)cc1 72322133 GWLBOBCNFMNASI-IBGZPJMESA-N 397.862 4.002 0 40 GIAB biogenic,in-vitro C[C@]12CC[C@H](C[C@@H]1C(=O)NC1CCCCCC1)[C@]1(C2)NC(=O)c2ccccc2N1 72326951 FPXHHXMDWZMCJP-ARMQZXDMSA-N 395.547 4.204 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cccc(Cc3ccccc3OC)n2)C1 72350299 UCRKDDPHKIJEPC-HXUWFJFHSA-N 390.531 4.277 0 40 GIAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)C3CCOCC3)n2)cc1 72384292 LQWYDNBCIUWMOV-HXUWFJFHSA-N 395.503 4.366 0 40 GIAB O=C(O)c1ccccc1Nc1ccnc2ccc(I)cc12 78401462 OPFKVTMGQYHHMW-UHFFFAOYSA-N 390.180 4.281 0 40 GIAB CC1CCN([C@@H](CNC(=O)c2cccc(Oc3ccncc3)c2)C(C)C)CC1 79034227 MFKHSANTBABIEB-QFIPXVFZSA-N 381.520 4.360 0 40 GIAB O=C(NCCc1ccccc1C(F)(F)F)N1CCO[C@H](c2ccccc2)C1 84525597 LBVDWTWQBHPHHT-SFHVURJKSA-N 378.394 4.031 0 40 GIAB Cn1cc(CCOC(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)cn1 95959800 BVMFYDUTMRNDBT-UHFFFAOYSA-N 382.272 4.250 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)O)(c2cccc(C(F)(F)F)c2)CC1 97463427 DSYZHRWHIIRRQX-UHFFFAOYSA-N 387.398 4.449 0 40 GIAB CCCCn1cnc2c(c1=N)[C@@H](c1ccc(OC)cc1)c1ccc(O)cc1O2 101130661 AMDPVUGSQIKTHQ-IBGZPJMESA-N 377.444 4.163 0 40 GIAB C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)[C@H]12 102074034 MILHJPVJLGNWJU-IYJAJMOOSA-N 379.843 4.273 0 40 GIAB CCCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 104847394 PCOWLSVYNCFHMS-OAQYLSRUSA-N 399.487 4.353 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 222503698 NPYFNRPJUDOGKM-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224094120 BNLXLWRFDWEFTD-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)cc2C)cc1Br 224884682 OYLXCARDAVRWSC-UHFFFAOYSA-N 398.322 4.208 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225094354 UOAWSMUEMVBEPS-RBUKOAKNSA-N 398.572 4.419 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCCN2CCCCCC2)ccc1Cl 225400860 SGWWKAHZMCRGQO-UHFFFAOYSA-N 397.972 4.069 0 40 GIAB COc1ccc(NC(=S)N[C@H](C)COc2ccccc2C)c2cccnc12 225639050 YVSVRPARRSGAFQ-OAHLLOKOSA-N 381.501 4.306 0 40 GIAB O=C(CCc1ccccc1Br)NCc1cccnc1-c1ccncc1 225748956 LIWNXAKFLPNSKX-UHFFFAOYSA-N 396.288 4.155 0 40 GIAB C[C@H](CN1CCC[C@@H]([C@@H](NC(=O)C2CC2)c2ccccn2)C1)c1ccccc1 248139689 BIKSJRSBRCTGDK-JMUQELJHSA-N 377.532 4.165 0 40 GIAB Clc1ccc2c(c1)[C@H]1OCCC[C@@H]1C1(CCN(CC3CCOCC3)CC1)O2 257272468 NCNWOPWJZORFAI-PZJWPPBQSA-N 391.939 4.461 0 40 GIAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3CCCCC3)[C@@H]1CCC[C@H](O)[C@@H]2O 257306055 SSSDALSSYCWUQL-PEKPJSAASA-N 385.548 4.211 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 408557773 HTCFZNKSQCSYCS-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCCCC1 408586448 AEICOEBTMVSAHI-UHFFFAOYSA-N 391.468 4.034 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1 408624732 VYBTVIMWFPWKLS-UHFFFAOYSA-N 378.501 4.053 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CC[C@@H](c2nccn2C)C1 533757355 ZSYVCJZRXAVYDS-GOSISDBHSA-N 382.552 4.076 0 40 GIAB CN(CCC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1ccccn1)c1ccncc1 543713908 SEJVVKIJXRKPCL-NRFANRHFSA-N 394.906 4.057 0 40 GIAB O=C(c1ccc(OC2CCC2)cc1Cl)N1CCC[C@@](O)(C(F)(F)F)CC1 585082502 ZTUDQXUAYLKVJM-KRWDZBQOSA-N 391.817 4.191 0 40 GIAB Cc1ccccc1OC[C@@]1(O)COCCN([C@H]2CC[C@H](C(C)(C)C)CC2)C1 585284884 AMEUOGJLGCQYEC-JTAQYXEDSA-N 375.553 4.042 0 40 GIAB CO[C@H](CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC1 617147965 LJSVIJJEGYKHRL-DNVCBOLYSA-N 393.405 4.154 0 40 GIAB Fc1ccc(CN2CCOCCOc3ccccc3Oc3ncccc3C2)cc1 643563727 PUNLHWVEMFIUPE-UHFFFAOYSA-N 394.446 4.424 0 40 GIAB Cc1c(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)cnn1-c1ccccc1 655265587 BMJDZLCTFKUNMX-UHFFFAOYSA-N 397.482 4.144 0 40 GIAB COCCN(C(=O)[C@@H]1CC[C@@H]1c1ccc(F)cc1)[C@@H]1CCCc2cccnc21 1616042591 GRAPRYNDYSKRJB-NJDAHSKKSA-N 382.479 4.267 0 40 GIAB COC1(C)CN(c2nnc(-c3cn(C)c4ccccc34)n2CCC=C(C)C)C1 1729935375 ZVOMAEHAMQKKCN-UHFFFAOYSA-N 379.508 4.018 0 40 GIAB Cc1ccc2oc(-c3ccccc3)c(OCC(=O)NCc3ccccc3)c(=O)c2c1 1941723 YIOJMOIIHNYBCC-UHFFFAOYSA-N 399.446 4.464 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725357 QVCMHKADRVMXCA-HNNXBMFYSA-N 394.683 4.427 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1cc(Br)ccc1Cl 3257063 JGGFHXWFBITVJK-NOZJJQNGSA-N 389.746 4.286 0 40 GIAB COc1ccc(OC)c(-c2c(C)c3cc(OC(=O)C(C)C)ccc3oc2=O)c1 4084246 LADMVFWATLMNQA-UHFFFAOYSA-N 382.412 4.347 0 40 GIAB biogenic COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)ccc1OCC(C)C 4333135 SCWTUSYVFABRGR-MRXNPFEDSA-N 385.460 4.222 0 40 GIAB COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(C)c(C)c1 4355275 PMFAIKBIOILJFE-UHFFFAOYSA-N 388.427 4.436 0 40 GIAB COc1ccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc1 4355770 NHVSOZOMRIZFOC-UHFFFAOYSA-N 391.496 4.224 0 40 GIAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)O 4599863 ANCVBVVRSDWIFY-UHFFFAOYSA-N 380.263 4.019 0 40 GIAB O=C(Nc1ccccc1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1 4619763 UPGGUGAPBZCTCU-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2F)OCCO3)cc1 4699554 NXQNNKNPSMJLOD-UHFFFAOYSA-N 391.398 4.389 0 40 GIAB O=C(NC1CCN(C(=S)Nc2cccc(Cl)c2)CC1)c1ccc(F)cc1 4888658 JLQGLPWSMOCETI-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB COC(=O)Cc1c(C)c2ccc(OCc3ccc(F)cc3Cl)cc2oc1=O 5072356 VFLZYYXCYPACIR-UHFFFAOYSA-N 390.794 4.188 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3nc(-c4cccs4)n[nH]3)on2)cc1 5142629 ZLBPRKVMRXSRSZ-UHFFFAOYSA-N 397.485 4.227 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(Br)cc1 5509491 KZDUCMIVIUKDKK-UHFFFAOYSA-N 384.657 4.437 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(-c2cn3ccsc3n2)cc1 5883844 XZOQNBKPUWSOOS-JLHYYAGUSA-N 381.482 4.475 0 40 GIAB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccs1 6325105 PWOMWWOEICKKMR-VCHYOVAHSA-N 376.279 4.055 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1ccc(N2CCCC2=O)cc1 6362451 UKACDVMFGISJPZ-OAHLLOKOSA-N 390.439 4.031 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O 6650416 YHLXTYSKARQVSJ-UKTHLTGXSA-N 387.379 4.085 0 40 GIAB Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)c1 6867517 IQJAYTOQGZIQTK-UHFFFAOYSA-N 397.430 4.475 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@H]2COc3ccccc3O2)cc1 7784364 QOSGAMUOCJPQRQ-HSZRJFAPSA-N 388.467 4.013 0 40 GIAB Cc1nc(SC(F)F)nc(C)c1CCC(=O)NCc1ccccc1Cl 8273258 ZBQIUEAIFFVRRZ-UHFFFAOYSA-N 385.867 4.311 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1 8344357 KGPCRJQZSYTMCI-IRXDYDNUSA-N 385.533 4.012 0 40 GIAB Cc1ccc(Cn2cc(C(=O)NC3=NCCS3)c(-c3ccc(C)cc3)n2)cc1 8853218 RYUYBCJQKNOZJF-UHFFFAOYSA-N 390.512 4.048 0 40 GIAB Cc1cc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCCCCC2)ccc1F 8901522 IOXFMDAYCKDKED-IBGZPJMESA-N 396.553 4.091 0 40 GIAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9335894 CXSINGVRRQKBPD-GOSISDBHSA-N 397.858 4.251 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)CN(C)[C@H]1CCCc2ccccc21 9502811 RIDUKKAPOUWHRG-IBGZPJMESA-N 379.529 4.264 0 40 GIAB CC[C@@H](CNC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 9807237 HJHDCFJKOGGCKR-ZDUSSCGKSA-N 394.302 4.425 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10362660 GKSUGNWCNHMAJL-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB COc1ccc(F)cc1C(=O)COC(=O)c1cccnc1Oc1ccccc1 11224859 GOHWLZGILOROQI-UHFFFAOYSA-N 381.359 4.061 0 40 GIAB CC(C)c1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)no1 12220461 VEXUCXBZEHRVOJ-SFHVURJKSA-N 391.475 4.094 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccnc4)nc32)n1 12560129 CAKHOPNCMSRXLT-UHFFFAOYSA-N 384.365 4.217 0 40 GIAB CC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2ccccc21 12986041 FSMSNUWEUKXWHF-MRXNPFEDSA-N 398.768 4.111 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 12998643 ALHPHZBGMBUFFW-QFIPXVFZSA-N 395.503 4.209 0 40 GIAB Cc1ccsc1C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 13227769 PUNUWFDNWXLEGF-QGZVFWFLSA-N 378.501 4.352 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)NC[C@@H](c1ccco1)N1CCCCC1 15988774 XHOBVJFSAQTGBR-KRWDZBQOSA-N 381.303 4.472 0 40 GIAB C[C@@H]1Cc2cc(CN(C)C3CCC4(CC3)CNCc3ccccc3O4)ccc2O1 19498143 ZYBBBZOHELVFDC-KJIJUEMSSA-N 392.543 4.305 0 40 GIAB COc1ccc2sc(NC(=O)c3ccc(Cn4nc(C)cc4C)o3)nc2c1 19574484 AFJCQCUFEOUXMB-UHFFFAOYSA-N 382.445 4.012 0 40 GIAB Cc1cc2nc(CCNC(=O)c3cc(C(C)C)nc4onc(C)c34)[nH]c2cc1C 19714632 DMVSISIMYJRHMB-UHFFFAOYSA-N 391.475 4.120 0 40 GIAB CCc1ccc2c(c1)[C@@]1(Nc3ccccc3C(=O)N1c1ccccc1OC)C(=O)N2 20213062 ZFSNXUZZJWQQQW-DEOSSOPVSA-N 399.450 4.135 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(Br)c1)c1ccc(C)cc1 20495172 OKSUUZPQZPHFLP-MRXNPFEDSA-N 398.322 4.196 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1cc(F)c(Cl)cc1Cl 21139885 MCXUQNYIFBEPTR-UHFFFAOYSA-N 395.261 4.299 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)c1 21595776 TXSVKCAXLYPOSD-UHFFFAOYSA-N 379.485 4.459 0 40 GIAB C[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 21905963 STFAPKTZSQYIQF-QGZVFWFLSA-N 394.496 4.021 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22765979 TUYLSTHMSAKFBB-JOCHJYFZSA-N 392.524 4.286 0 40 GIAB Cc1nc2ccc(NC(=O)Cc3cccs3)cc2c(=O)n1-c1ccc(F)cc1 23143862 PTSUYKSNULXOFZ-UHFFFAOYSA-N 393.443 4.076 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)c(N)c(Cl)c2)C1 24760131 PQEFQHMNCSAVLR-SNVBAGLBSA-N 388.295 4.161 0 40 GIAB CCCOc1ccccc1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCCC1 27747114 BSCGCKMZSYWEGQ-OAQYLSRUSA-N 382.504 4.051 0 40 GIAB biogenic C[C@@H]1C[C@@H](C)CN(C(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)C1 27973162 WEPXREWSKBQLNU-ZIAGYGMSSA-N 381.398 4.057 0 40 GIAB Cc1csc(N(C(=O)c2ccc(Cn3cncn3)cc2)c2ccccc2)n1 29026828 VVXOLFXPATWESW-UHFFFAOYSA-N 375.457 4.070 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 32609803 AUFRGQOYHRXDDM-GHMZBOCLSA-N 382.243 4.367 0 40 GIAB O=C(O)c1cc(/N=c2\ccc3nc4ccccc4sc-3c2)cc(C(=O)O)c1 34322960 BWUHFIMIYXLIIO-FYJGNVAPSA-N 376.393 4.030 0 40 GIAB O=C(Cc1ccccc1Cl)NC[C@H](c1ccccc1Cl)N1CCCC1 36350643 IWGXDIDEUPTEAU-LJQANCHMSA-N 377.315 4.489 0 40 GIAB Cc1ccc(SCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 39752670 FNCDOVZGGJBRJC-UHFFFAOYSA-N 382.573 4.424 0 40 GIAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccccc2)CC1 39759599 ASVPYMVCLOHEFM-UHFFFAOYSA-N 380.532 4.046 0 40 GIAB CC(C)[C@@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1 40067918 XGJYAPYYKZKRTM-JOCHJYFZSA-N 379.504 4.006 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)Nc1ccc(C(F)(F)F)cc1 40097863 SHZQFUSIXODYIA-UHFFFAOYSA-N 377.366 4.376 0 40 GIAB COc1ccccc1CNC(=O)CCn1ccc2c(Br)cccc21 40287449 ZESDRMZEIQQHGZ-UHFFFAOYSA-N 387.277 4.119 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)c2ccc(Cn3ccnc3)cc2)c1 44916258 PDSMZDFEEQEBAI-UHFFFAOYSA-N 377.488 4.081 0 40 GIAB O=C(COc1ccc(Cl)c2cccnc12)N1CCC(c2ccc(O)cc2)CC1 51322903 QMPPNYJPJHNRKW-UHFFFAOYSA-N 396.874 4.379 0 40 GIAB C[C@H](OC[C@@H]1CCCCO1)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 58003815 AGGVLXXMUXYGFF-ZFWWWQNUSA-N 394.924 4.300 0 40 GIAB Cc1cccc(CN2CCN(C(=O)c3ccc(-c4nc(C)cs4)cc3)CC2)c1 58434415 JRAWPZHYFQVZAB-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB c1ccc(OCc2nc3ccccc3n2Cc2cnn(-c3ccccc3)n2)cc1 65622989 DCGJZNZNBPJLMF-UHFFFAOYSA-N 381.439 4.244 0 40 GIAB O=C(NCCc1ccccc1)NCC1CCN(c2nc3ccccc3s2)CC1 70931888 GNBLZMVKVAGKSN-UHFFFAOYSA-N 394.544 4.055 0 40 GIAB CN(CC(=O)Nc1cccc(Br)c1)c1nc2c(F)cccc2s1 70973586 HHUCKPRAUOWEJS-UHFFFAOYSA-N 394.269 4.273 0 40 GIAB COc1ccc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)c(OC)c1 70973898 ZGQOUEIMTJEWNM-UHFFFAOYSA-N 385.489 4.005 0 40 GIAB C[C@H](NC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(Br)c1 78517740 MSWXZWPCBFWNGM-ZDUSSCGKSA-N 383.330 4.499 0 40 GIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3SCC(O)=Nc4[nH]ncc43)o2)c1 79493525 OHEURALTYFBGCI-HNNXBMFYSA-N 389.820 4.446 0 40 GIAB C[C@@H](C(=O)Nc1nc2ccccc2s1)N(C)Cc1nc2ccccc2s1 95350408 NAVRKXNDMWHEEE-LBPRGKRZSA-N 382.514 4.365 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)[C@H](O)c1ccc(F)cc1 95429979 QFPJXGMHJWBVII-BONVTDFDSA-N 376.478 4.171 0 40 GIAB O=C([C@@H]1C[C@H]1c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 95469943 QVUNJUAAHQAZOE-RBUKOAKNSA-N 388.433 4.153 0 40 GIAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)[C@H]2C=C[C@H]1C2 102205666 BXZZXHUEFBWOJE-CAMMJAKZSA-N 390.464 4.425 0 40 GIAB CC(C)c1cc(NC(=O)CCSc2ccccc2F)n(-c2ncccn2)n1 108731019 DNMAGUVEKKSQGL-UHFFFAOYSA-N 385.468 4.046 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222700920 OKWICJRBOVDNHA-HZPDHXFCSA-N 377.440 4.256 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1C 222764447 GDTMGZXQWOVANP-QGZVFWFLSA-N 389.517 4.201 0 40 GIAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCC(C)C)o2)c(OC)c1 224929552 YWWDPDNUSIQBPP-UHFFFAOYSA-N 380.444 4.412 0 40 GIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225444520 GACHLUOOZQKUHB-HSZRJFAPSA-N 394.559 4.222 0 40 GIAB COc1cccc(C(=O)NCC2(c3ccc([C@H](C)O)s3)CCCC2)c1OC 225681511 JMTCQMCUUDDTLI-AWEZNQCLSA-N 389.517 4.060 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 225727256 ADUSDHAAIINLTF-ROUUACIJSA-N 376.541 4.187 0 40 GIAB COCCOc1ncc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cc1C 225871547 ZIHJJVIWEKJSBC-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1)c1ccccn1 247509524 SLQWNPMMVOQJQU-GGPKGHCWSA-N 396.560 4.078 0 40 GIAB COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 408572024 GEUYQMWOAWOLPT-ACCUITESSA-N 378.453 4.482 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2Cl)CC1 408629238 RGHDTUWCYMCAJO-DHZHZOJOSA-N 397.906 4.051 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1 408736571 CVFKWSOKPWCYEX-FQEVSTJZSA-N 379.460 4.100 0 40 GIAB Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C 409380468 FCABQGRCCLVAKS-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB O=C(Nc1cccc(OCCF)c1)N1CC[C@@]2(c3ccccc3)[C@H](C1)C2(F)F 585100452 XCAPVTKYEGSLBS-AZUAARDMSA-N 390.405 4.476 0 40 GIAB Cc1ccc2cc(CNC(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)c(O)nc2c1 585294399 DVWZTEMLYSJRMP-UHFFFAOYSA-N 392.455 4.235 0 40 GIAB O=C(Cn1c(C2CCCCC2)nc2ccccc21)NC[C@@H]1CCc2cccnc21 623315930 DVBMRQFXSLLEDJ-IBGZPJMESA-N 388.515 4.325 0 40 GIAB O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(Oc2nncs2)CC1 828161198 LKYWCEIYUZENGT-UHFFFAOYSA-N 383.448 4.028 0 40 GIAB O=C1C[C@@H]2CCN(CC3CC3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646705 PTPTYXIRWNAFSO-FPOVZHCZSA-N 391.515 4.208 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 1570006116 MENQCIVHHONJLU-JTVSZNOMSA-N 398.565 4.422 0 40 GIAB CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](C)N3C2=S)cc1 625307 XOSMVTVRCJXZOS-DJJJIMSYSA-N 375.497 4.350 0 40 GIAB CC1CCN(S(=O)(=O)c2ccc(-c3csc(-c4cccnc4)n3)cc2)CC1 702517 IGVYWWDMDWQCJG-UHFFFAOYSA-N 399.541 4.293 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(OCCC(C)C)cc3)OC2=O)cc1OC 707069 FCXYFQDSBTYOKO-CPNJWEJPSA-N 395.455 4.473 0 40 GIAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CO1 1017266 IBVLFDUHWSLWRA-UHFFFAOYSA-N 385.514 4.100 0 40 GIAB CSc1nc(NC[C@H](C)O)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2211447 WPFZTWAVHQVYTM-JTQLQIEISA-N 388.562 4.366 0 40 GIAB C[C@H](CNC(=O)COc1ccccc1)OC(=O)Nc1ccc(Cl)c(Cl)c1 2256989 YHAUVHBYEQIQKR-GFCCVEGCSA-N 397.258 4.126 0 40 GIAB CCCCOC(=O)c1c(N)n(-c2ccccc2OC)c2nc3ccccc3nc12 2364232 JOADOPDIEXNIOG-UHFFFAOYSA-N 390.443 4.121 0 40 GIAB FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1 2466147 HZDNRTHRWVGDGI-UHFFFAOYSA-N 375.173 4.172 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2 2748439 KJUSHPGMASSCPN-UHFFFAOYSA-N 389.473 4.073 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c1 2792234 YCOYRUPJJXBNGO-UHFFFAOYSA-N 375.881 4.002 0 40 GIAB O=C(OCC(=O)c1ccccc1Br)c1cccc(OC(F)F)c1 3240722 XALNJEUIXXOHLE-UHFFFAOYSA-N 385.160 4.090 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)NCCCc1ccccc1 3510436 IRSVKDUYRAAFFF-UHFFFAOYSA-N 382.685 4.230 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)CC1=O 4385232 ONKICQIZCQFOEV-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccncc1 4560736 SWOHOSJORYDYGS-UHFFFAOYSA-N 395.532 4.406 0 40 GIAB CCOC(=O)c1cnn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c1C 4667676 LBAJHZNBNUASFM-UHFFFAOYSA-N 398.488 4.278 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)CC(C)C)c3ncnn32)cc1 4816743 LCVFAQIDMALGTQ-SFTDATJTSA-N 390.487 4.400 0 40 GIAB COc1ccc2nc3sc(C(=O)Nc4cccc(C(C)=O)c4)c(N)c3cc2c1 4848793 LDYKSYPXUOJPNA-UHFFFAOYSA-N 391.452 4.495 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccccc2)C3)cc1 4888171 XKLNWLRAQBOFDJ-SEJPIABJSA-N 377.488 4.342 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 5209766 DXSLXWHHNHPQNB-JTQLQIEISA-N 376.844 4.384 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCOc1ccccc1 5428180 UQWRFXBVJHBBRA-UHFFFAOYSA-N 385.851 4.208 0 40 GIAB O=C(CCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 5578066 QTECFUQQCULEHO-UHFFFAOYSA-N 378.538 4.160 0 40 GIAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 5660427 DNWCLYIMDNMWGZ-UHFFFAOYSA-N 395.509 4.056 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)Nc1ccccc1-c1ccccc1 6097242 NKNRYNVDDPZTQG-UHFFFAOYSA-N 378.501 4.402 0 40 GIAB CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3cccc(Cl)c3)c2)CC1 6680676 BWLRTYFRDRZGAG-UHFFFAOYSA-N 398.937 4.074 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1ccccc1C(=O)NC1CC1 6881256 AWKBYHOOWLRDDV-UHFFFAOYSA-N 395.459 4.023 0 40 GIAB CCCCn1nnnc1NCc1ccc(OCc2ccccc2)c(OCC)c1 7262159 CIYFZLXHAVJEDQ-UHFFFAOYSA-N 381.480 4.063 0 40 GIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc2N1 7419186 PFFYFTUTHAVQCU-UHFFFAOYSA-N 378.453 4.039 0 40 GIAB O=C(c1ccc(-c2ccccc2F)o1)N1CCC(C(=O)N2CCCCCC2)CC1 8157027 VREOUWSHUWGRRR-UHFFFAOYSA-N 398.478 4.341 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)C(=O)O1 8191361 XQERGOYLQIPPOD-GUYCJALGSA-N 399.903 4.308 0 40 GIAB CC(=O)c1cccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3)n2)c1 9784617 WWAAKADOYJZUHD-UHFFFAOYSA-N 394.456 4.171 0 40 GIAB Cc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc(C)c2c1 10157473 VDRGFWKIDYJOGH-AWEZNQCLSA-N 385.427 4.286 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)c1 10371980 IVAPBRSXCTZKTI-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB C[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)C1 12291549 MVOVWXSJTIPYQX-GAJHUEQPSA-N 396.506 4.184 0 40 GIAB O=C(CSc1ccccn1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 12536661 YEDJCCBELKQNFF-UHFFFAOYSA-N 381.432 4.204 0 40 GIAB O=C(/C=C\c1ccc2c(c1)OCO2)NCc1cc(-c2ccc(Cl)cc2)on1 12636298 OQCCRSRAEYPKFO-WAPJZHGLSA-N 382.803 4.053 0 40 GIAB CC(C)CNc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1 12796144 VEVKZFBWGYXHFO-UHFFFAOYSA-N 387.530 4.493 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1 13695112 JZNVRGPMHWLFFR-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@H]3CCSc4ccc(F)cc43)c12 14184377 SJJHDPASBDZYED-INIZCTEOSA-N 396.491 4.260 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cc(-c2cccs2)on1 15859697 LVGYGRDIFVLFRG-OAHLLOKOSA-N 387.530 4.422 0 40 GIAB CCOc1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 15880230 AETMUWNOWRFGFE-UHFFFAOYSA-N 393.512 4.352 0 40 GIAB Cc1[nH]c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)cc2c1C 18836599 YDLVXJFOXKYDEL-UHFFFAOYSA-N 399.516 4.114 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cccc(OC)c3)n[nH]2)cc1 19660108 CMPMTXIAEMIRMU-NRFANRHFSA-N 377.444 4.071 0 40 GIAB COc1cccc(Cc2cc(C)nc([C@@H]3CCCN3Cc3ccnn3C)c2)c1 19691989 AQCYHONDNVGZDR-QHCPKHFHSA-N 376.504 4.060 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)cc(C)c1Cl 20050257 XRJRERRBKUVOIE-INIZCTEOSA-N 383.879 4.226 0 40 GIAB CCCSc1nc2c3c(sc2c2nnc(S)n12)C[C@@](C)(CC)OC3 20100178 XWKMZEQCDFUVRI-MRXNPFEDSA-N 380.564 4.371 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(=O)[nH]c2ccccc12 20426815 MIPNKQMZINUMQS-UHFFFAOYSA-N 382.463 4.480 0 40 GIAB COc1cccc(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3C)c1 21873663 QQMJYNDVXHROKW-UHFFFAOYSA-N 394.866 4.381 0 40 GIAB COc1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1 22390142 HIFIXFLTXAUDSU-UHFFFAOYSA-N 396.516 4.172 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(N4CCCC4)nc3)c12 22391867 PQQXXTFDIFGLQJ-UHFFFAOYSA-N 389.415 4.039 0 40 GIAB Cc1ccc(NC(=O)c2occc2C)cc1S(=O)(=O)Nc1ccccc1F 22744110 LCOLBVLYOOIOAB-UHFFFAOYSA-N 388.420 4.089 0 40 GIAB COc1ccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)c(OC)c1 23136608 ONSCPRMIMWTJME-UHFFFAOYSA-N 387.436 4.224 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccccc1F 25656303 PIWKJKZJAOYCGQ-SECBINFHSA-N 392.677 4.281 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2c(-c3ccccc3)nc3sccn23)cc1 25740972 BWNQMHXWIIIXNT-UHFFFAOYSA-N 390.468 4.202 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O[C@@H](C)C(=O)N1CCCCCC1 25863008 WYNPBDGBXACKAZ-AWEZNQCLSA-N 390.867 4.251 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nc(C3CC3)no1)CC2 29454472 KIENXUONODUFFN-HXUWFJFHSA-N 397.500 4.173 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccnn3C3CCCC3)ccc12 31693002 VJBNMOYETNLKAA-UHFFFAOYSA-N 395.459 4.075 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cc1C 31722396 WQGLVXZEQVNTOH-UHFFFAOYSA-N 395.406 4.309 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(C(C)C)nnc4s3)no2)cc1Cl 32092774 YXIZBPFZRONRDH-UHFFFAOYSA-N 375.841 4.293 0 40 GIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccco4)cc3)n2)cc1 32578789 AZEBMSLKWAUHHS-UHFFFAOYSA-N 389.411 4.000 0 40 GIAB CSc1ccc(C)c(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1 32911943 VOMXYLMFDBWEDP-UHFFFAOYSA-N 383.439 4.363 0 40 GIAB O=C(OCc1ccccc1)C(=Cc1ccc(O)cc1)C(=O)OCc1ccccc1 35586072 DRVSKMWBDZEHDO-UHFFFAOYSA-N 388.419 4.262 0 40 GIAB CCOC(=O)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 35586201 JSOQZTGIFRXQKG-UHFFFAOYSA-N 380.425 4.196 0 40 GIAB O=S(=O)(c1cccc(F)c1)N(Cc1cccnc1)c1ccc(Cl)cc1 42114567 HPIBMESVPVQXGI-UHFFFAOYSA-N 376.840 4.270 0 40 GIAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)Cc1coc2c(C)c(C)ccc12 44735152 MZMOTSHJRUBLFG-UHFFFAOYSA-N 376.456 4.431 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 44843793 CFNMXSYRZFICTG-CQSZACIVSA-N 394.924 4.368 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(OC)c1 44847879 MVLLGLARKNNQPN-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3cc(NC(=O)C4CC4)ccc3C)CC2)c1 48342474 UUBKSIKDOUMEAZ-UHFFFAOYSA-N 392.503 4.006 0 40 GIAB O=C(OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1cccc(F)c1 51315336 URBUGEBGNATZFO-UHFFFAOYSA-N 382.269 4.131 0 40 GIAB Cc1nn(C)c(C)c1C(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1 56273904 IZNMSQDEENAFCZ-UHFFFAOYSA-N 377.275 4.024 0 40 GIAB C[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cccnc1 57614080 JWONNKIJANQQNA-GOSISDBHSA-N 376.508 4.337 0 40 GIAB Cc1csc([C@H]2CCCCN2C(=O)[C@H]2CCCN(Cc3ccccc3)C2)n1 65553714 OBZRVCMGVGGFKO-VQTJNVASSA-N 383.561 4.417 0 40 GIAB COc1ccc(CNC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)cc1 67257225 RAOJUORJNRWTBP-UHFFFAOYSA-N 397.475 4.008 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)o1 68713139 CBEXQQUXLRUJDF-JOCHJYFZSA-N 395.842 4.249 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1)N1CCCCC1 72348708 XGBXNPHAZUPCGS-HXUWFJFHSA-N 395.522 4.003 0 40 GIAB COc1ccc(NC(=O)c2sc3ccccc3c2[C@H]2CCN(C(C)=O)C2)cc1 72352626 DMBQYQIAFYOJEA-HNNXBMFYSA-N 394.496 4.498 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)[C@H]4CC45CCC5)CC3)nc2)n1 72374317 DGXRACJCJIVGKN-LJQANCHMSA-N 391.519 4.128 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N[C@H]3CCCOc4ccc(F)cc43)c2)no1 84281558 JUSLGZHDZLYOKI-KRWDZBQOSA-N 382.395 4.220 0 40 GIAB CC[C@H](C[C@H](C)CO)NC(=O)c1ccccc1OCc1ccccc1Cl 95426722 RLUQYCMHJDJKRU-DOTOQJQBSA-N 375.896 4.446 0 40 GIAB CC(=O)Nc1nc(C(=O)N2CCc3ccccc3[C@@H]2Cc2ccccc2)cs1 95441811 KMCSWUMOLIWUJX-FQEVSTJZSA-N 391.496 4.084 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N[C@H](C)[C@@H]1CCN(Cc2ccccc2)C1 95466144 WUAHZZAYHJMNGF-VQIMIIECSA-N 385.577 4.290 0 40 GIAB NC(=O)COc1ccc(C(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)cc1 97001414 PXDMWNJNAHYFDH-UHFFFAOYSA-N 397.434 4.018 0 40 GIAB O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccc1Br 100423410 GLMCDAQNMFUABE-QZTJIDSGSA-N 399.332 4.375 0 40 GIAB CCc1ccc(-n2nnnc2/C=C\Nc2ccc(OC(F)(F)F)cc2)cc1 100661667 AFSOPOZRUNDYIH-QXMHVHEDSA-N 375.354 4.206 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 102554124 TVMYHEWRFLXKRW-ORYQWCPZSA-N 389.451 4.183 0 40 GIAB CC(C)CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1 217456054 FSUFMUWYHPVFOL-UHFFFAOYSA-N 394.537 4.012 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223834097 BNBNKZJAPPQJKM-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 224956492 AQNNDZLZAYKDPC-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB S=C(NCc1ccc(-n2ccnc2)cc1)Nc1ccc(Br)cc1 225452700 PBJAJORTKVHLOO-UHFFFAOYSA-N 387.306 4.121 0 40 GIAB O=S(=O)(NCc1cccnc1-c1ccsc1)c1cccc2ccccc12 225648947 DZFGPUMOJLXVQJ-UHFFFAOYSA-N 380.494 4.442 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225661630 BSFXYOKSQGCSGV-GCJKJVERSA-N 398.522 4.399 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 245225223 PXNNOTNHODLLFS-GYIABGQCSA-N 381.495 4.112 0 40 GIAB CCC(=O)N1CCO[C@@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 257257391 KPKFYPNUKZCPMD-LJQANCHMSA-N 392.421 4.310 0 40 GIAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 408560216 FALOTDFDWWVDCY-UHFFFAOYSA-N 387.534 4.012 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 409023474 NPWAPOBAMHLLQQ-WOJGMQOQSA-N 397.452 4.409 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)CCc1ccc(OC(C)C)cc1)CC2 524731375 VAFZQNZUHYYBSP-HXUWFJFHSA-N 383.488 4.227 0 40 GIAB biogenic Cc1ccnc([C@@H](C)NCc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)c1 585081889 UYMYEPUSPKJBAQ-MRXNPFEDSA-N 392.469 4.011 0 40 GIAB O=C(Cc1cccc(O)c1)N1CCC[C@@]2(CCCN2Cc2cccc(F)c2)CC1 585100831 YFIKZBIXPLBJDW-XMMPIXPASA-N 396.506 4.121 0 40 GIAB CC(C)CN1Cc2ccccc2CC2(CCN(C(=O)OC3CCCC3)CC2)C1=O 585105825 QSLXGEMGPYPASX-UHFFFAOYSA-N 398.547 4.389 0 40 GIAB C[S@@](=O)Cc1ccccc1NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1633681952 FGFXXNIUCUQQAW-MUUNZHRXSA-N 389.480 4.361 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1OC 629958 PIWJESYZCVBGFC-UHFFFAOYSA-N 387.439 4.200 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc2c(C)cc3ccc(C)cc3n12 903090 GLJSOWOMHHIMNY-KRWDZBQOSA-N 382.533 4.383 0 40 GIAB O=C1OCC2=C1[C@@H](c1ccc(F)cc1)CC(=O)N2c1cccc(C(F)(F)F)c1 1427601 LUYROFZGNHSTCM-OAHLLOKOSA-N 391.320 4.176 0 40 GIAB CC1CCN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)CC1 2622990 KIVVSYGUNNWSKD-UHFFFAOYSA-N 385.464 4.135 0 40 GIAB CCCC[C@@H](CC)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 2734770 BHRCOUGTNNXSGS-QGZVFWFLSA-N 380.554 4.262 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccn(COc2c(F)c(F)cc(F)c2F)n1 2786788 VXBUEXINUKGDFQ-UHFFFAOYSA-N 399.731 4.382 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2)cc1 3216302 GCSJAFTXGMVLNK-UHFFFAOYSA-N 391.398 4.161 0 40 GIAB O=C(Nc1nnc(-c2cccnc2)s1)C1c2ccccc2Oc2ccccc21 3242145 ZWYDTQVXJOKBGK-UHFFFAOYSA-N 386.436 4.476 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)N(C)Cc3cccc(Cl)c3Cl)CC2=O)cc1 3406948 FEKZKCQDOYNGAE-HNNXBMFYSA-N 391.298 4.313 0 40 GIAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cc(Cl)sc1Cl 4107188 OLPQYBNVZILJLF-UHFFFAOYSA-N 398.227 4.128 0 40 GIAB Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc(Cl)cc1 4392559 LMOUJHPQXGUJHC-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB COc1ccc([C@@H](Nc2ccc(NC(C)=O)cc2)P(=O)(OC)OC)cc1 4543567 ARTUKJGWYUURGB-SFHVURJKSA-N 378.365 4.250 0 40 GIAB CCOC(=O)[C@H](C)SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1 4664733 DIWPMFYAXKQRRI-LSVCFVEQSA-N 380.469 4.115 0 40 GIAB Cc1cccc2nc(-c3cccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)c3)cn12 4745013 SQOGXOOWDRSJJV-ZWKOTPCHSA-N 377.444 4.139 0 40 GIAB CC(C)n1c(=O)[nH]c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc21 5001850 ZPGUSFMSDORWLF-UHFFFAOYSA-N 385.467 4.430 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2c(CC)cccc2CC)CC1=O 5016962 LFGVRBYDZUBVEF-GOSISDBHSA-N 380.488 4.202 0 40 GIAB CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCCCC3)c2CO1 5322985 KIJSVENXFCRALC-UHFFFAOYSA-N 397.544 4.100 0 40 GIAB COCCNC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 5345260 RTPRPAZHJDWFLC-UHFFFAOYSA-N 399.487 4.149 0 40 GIAB COc1cc2[nH]c(C(=O)Nc3ccc(F)c(Cl)c3)cc2c(OC)c1OC 5350495 NKRGDULLRRMVBV-UHFFFAOYSA-N 378.787 4.239 0 40 GIAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C1CCCCC1 5360169 LWWHXLDWLBVHMO-UHFFFAOYSA-N 390.578 4.149 0 40 GIAB O=C(c1ccc2c(c1)OCO2)[C@H](Nc1ccccc1)c1ccc2c(c1)OCO2 5939090 NBSCXFKEBBNISS-OAQYLSRUSA-N 375.380 4.180 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)c1 6199723 GQZSATVPBUXZQZ-UHFFFAOYSA-N 390.531 4.408 0 40 GIAB Cc1cc(C(=O)CSc2ncnc3ccccc23)c(C)n1C[C@H]1CCCO1 6280751 DOLIEUINYAGZTO-MRXNPFEDSA-N 381.501 4.202 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cccc(Cl)c1Cl 6384212 JLAQNTGLPPKFTD-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2C1=O 6508946 KSISLECKVWWULY-UHFFFAOYSA-N 392.361 4.326 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc3c(c1)OCO3)S[C@@H](C)C(=O)N2 6678944 KNRJRGUBWSQPDO-DJJJIMSYSA-N 393.468 4.073 0 40 GIAB CCc1nnc2c(Nc3cc(OC)c(Cl)cc3OC)nc3ccccc3n12 6792024 SLRXDGUCAVMKPH-UHFFFAOYSA-N 383.839 4.254 0 40 GIAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1Cl 6902317 YCUJBLHUPLOMAO-UHFFFAOYSA-N 395.271 4.478 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Br)cc1F 7116754 XVLDVKITSIHVEE-UHFFFAOYSA-N 379.254 4.470 0 40 GIAB C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCC(Cc2ccccc2)CC1 7385841 LTKQAXHNDMGVTQ-CQSZACIVSA-N 376.422 4.386 0 40 GIAB CCc1ccc(-c2noc(CSc3nnnn3-c3cccc(Cl)c3)n2)cc1 7745583 HKPPQQFWEFZCQX-UHFFFAOYSA-N 398.879 4.220 0 40 GIAB COc1ccc(NC(=O)c2ccccc2OCc2csc(C)n2)c(OC)c1 7921203 MNIHTAMWHBVOBK-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C 7987222 JHXIOVITSRHAAO-OAHLLOKOSA-N 381.501 4.464 0 40 GIAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nccs2)cc1 8013418 KLKJAYXJPWHWCP-UHFFFAOYSA-N 390.468 4.008 0 40 GIAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCCCC2)cc1 8146608 RLCRTFQPJDRLFF-FQEVSTJZSA-N 383.492 4.053 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(OCc2cscn2)cc1 8324923 FAQFFDQQGNJMOD-UHFFFAOYSA-N 393.468 4.101 0 40 GIAB COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(C)cc2)cc1OC 8411703 DEFJWHAQNRQQIM-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 8478645 WALGQVMDRMZBNE-LJQANCHMSA-N 386.879 4.372 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 9037033 HLCROUBLKDVXQY-UHFFFAOYSA-N 394.471 4.267 0 40 GIAB COc1ccc2c(COC(=O)c3ccc4[nH]c(C)c(C)c4c3)cc(=O)oc2c1 9551897 WVVPAYKXWKZJQE-UHFFFAOYSA-N 377.396 4.257 0 40 GIAB O=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1cc2c(cc1Cl)OCCCO2 10226637 PTMGCRAHBLDMKO-PBHICJAKSA-N 378.900 4.094 0 40 GIAB COc1cccc(OC)c1C(=O)/N=c1/sc2c3ccccc3ccc2n1C 11852853 IFZPVZLPSLRRPL-QURGRASLSA-N 378.453 4.151 0 40 GIAB CCOC(=O)Cn1c(SCCOc2ccc(CC)cc2)nc2ccccc21 12062339 SOWFZFCQNTXRJI-UHFFFAOYSA-N 384.501 4.333 0 40 GIAB COc1ccc(CCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1OC 12776403 HHDDANAKSTUYBP-UHFFFAOYSA-N 384.476 4.260 0 40 GIAB COc1cc(Br)c(OC)c(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1 12915940 YETYEUJOALWEON-MLGOLLRUSA-N 382.298 4.261 0 40 GIAB COC(=O)C1(NC(=O)COc2ccccc2-c2ccccc2)CCCCCC1 12934274 FBOQREBCUMOABO-UHFFFAOYSA-N 381.472 4.115 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)Cc2csc(-c3cccs3)n2)c1 12999525 VUBGWMQOCLYDGD-LBPRGKRZSA-N 388.514 4.309 0 40 GIAB COc1ccccc1-c1noc(COc2ccc3c(C)cc(=O)oc3c2C)n1 12999898 UZAUCUHFBFDYNN-UHFFFAOYSA-N 378.384 4.047 0 40 GIAB O=S(=O)(NCCc1ccc(Br)s1)c1ccc2ccccc2c1 14210409 XAFBQWQTFVSCEH-UHFFFAOYSA-N 396.331 4.185 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)n2n1 14351432 GGMFMXSXRBMOOR-VMUDFCTBSA-N 397.548 4.007 0 40 GIAB CCN1C(=O)[C@H](Cc2ccc(OC)cc2OC)c2cc(Br)ccc21 15018224 RCKXRDPWQCKFGT-MRXNPFEDSA-N 390.277 4.159 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018992 UPGDGVBIGMFGRS-ZFWWWQNUSA-N 384.505 4.015 0 40 GIAB Cc1cccc(N2CC(=O)N(c3ccccc3F)[C@H](c3ccco3)C2=O)c1C 15412689 JZOGJNPAFGDRGB-OAQYLSRUSA-N 378.403 4.157 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1cc(O)nc(-c2ccccn2)n1)c1ccccc1 19083248 YOJSXNULBPOJQM-SFHVURJKSA-N 392.459 4.053 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)n1 19286831 FNKWIMCJQXUNBE-GOSISDBHSA-N 376.435 4.006 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19463147 TZDUSANRGDOADB-RBGFHDKUSA-N 394.510 4.066 0 40 GIAB COc1cccc([C@@H](NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)c2ccccc2)c1 19556901 RFJKVONVOHQSOL-HJPURHCSSA-N 391.515 4.359 0 40 GIAB CN1CCN(CCO[C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 19802426 BJZHTQLHPCJNND-LJQANCHMSA-N 388.964 4.352 0 40 GIAB O=C(O)COc1cc(NC(=O)c2cccs2)ccc1-c1nc2ccccc2o1 20158321 OSPNFEJVUUIJEH-UHFFFAOYSA-N 394.408 4.272 0 40 GIAB CC(C)Oc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1 23126982 VVHHTRCYNZANPL-UHFFFAOYSA-N 399.834 4.103 0 40 GIAB COC(=O)[C@H]1CCCN1C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 24776776 TZXXZYQLFQNFAO-GOSISDBHSA-N 389.904 4.410 0 40 GIAB O=C(CNC(=O)c1ccccc1)Nc1ccccc1SCc1ccsc1 24830383 LNDWJSSCCKLHQH-UHFFFAOYSA-N 382.510 4.409 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@@H](c1ccsc1)N(C)C 25330822 PFSWJBUHHYTTQL-ZDUSSCGKSA-N 377.560 4.274 0 40 GIAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)c2ccccc2)cc1 30228332 ARFMFCNCXIGMOY-SFHVURJKSA-N 390.483 4.362 0 40 GIAB COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)co2)cc1 31424428 XHXUXYUYYYCXGR-UHFFFAOYSA-N 380.469 4.173 0 40 GIAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CO1 32095724 ZZGGFJRHBUMLRG-QFIPXVFZSA-N 391.496 4.296 0 40 GIAB COC(=O)c1ccccc1Nc1c(-c2c[nH]c3ccccc23)nc2cnccn12 35373568 FQOVELJIXSMMCD-UHFFFAOYSA-N 383.411 4.408 0 40 GIAB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1cc(Br)ccc1F 36391220 PPBIHZBXRKHVOZ-UHFFFAOYSA-N 391.240 4.497 0 40 GIAB CCCCn1c(S[C@@H](C)c2nc(C)no2)nc2sc(C)c(C)c2c1=O 36392747 LOTBUCUAWVPXKH-NSHDSACASA-N 378.523 4.420 0 40 GIAB O=C(/C=C/c1ccccc1OC(F)F)NCc1ccccc1CN1CCCC1 36694613 VJSOARFPRWFKNR-VAWYXSNFSA-N 386.442 4.213 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CCC(Cn2cnc3ccccc32)CC1 36708743 QOKXANRUPMJOLP-UHFFFAOYSA-N 383.492 4.206 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N(C2CC2)c2nc3ccccc3n21 39964145 NASWILVRGKHAFH-SFHVURJKSA-N 394.862 4.077 0 40 GIAB CCc1cc2c(NCc3ccc(N4CCCC[C@H]4CCO)nc3)ncnc2s1 40149340 HRPLAIOTPKBBCP-INIZCTEOSA-N 397.548 4.002 0 40 GIAB Cc1ccccc1/C=C/c1ccnc2nc(N3CCc4ccccc43)[nH]c(=O)c12 40388571 XXUMMIKTLSVPPZ-ZHACJKMWSA-N 380.451 4.491 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(c2cccc(C)c2C)CC1 44840413 NZKGVOXXSRRECN-HSZRJFAPSA-N 380.532 4.426 0 40 GIAB C[C@@H](Nc1cccc(N2CCOC2=O)c1)C(=O)Nc1ccc2ccccc2c1 46816911 ZQDVWINGWBCTNO-OAHLLOKOSA-N 375.428 4.236 0 40 GIAB COCc1ccccc1CNC(=O)CCCOc1ccccc1Br 48333527 ZONAWKKUUCCBMN-UHFFFAOYSA-N 392.293 4.071 0 40 GIAB Cc1cc(=O)n(CC(=O)Nc2ccccc2Cl)c(-c2cccc(Cl)c2)n1 57526682 CRPSNURPHOFFDV-UHFFFAOYSA-N 388.254 4.164 0 40 GIAB CCCN(C(=O)CSc1nncn1-c1ccccc1CC)C1CCCCC1 58324699 LYFYANCWTYSOHY-UHFFFAOYSA-N 386.565 4.493 0 40 GIAB COc1ccc(Nc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)c(OC)c1 64471977 ADQKRPCIACFZBX-UHFFFAOYSA-N 395.434 4.371 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 64476565 JBXYZMHUEMKQBF-UHFFFAOYSA-N 392.546 4.128 0 40 GIAB COC(=O)/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 67340438 CTZAGNGSAWKNRN-QGOAFFKASA-N 391.464 4.023 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2OC)cc1Cl 71116116 ZHIZLPSLZWHLMQ-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB COc1cc2c(cc1C(C)=O)c1cc(C(C)=O)c(OC)cc1n2CCCN(C)C 72233847 JHIODMHIYGRNFE-UHFFFAOYSA-N 396.487 4.169 0 40 GIAB O[C@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccc(Cl)cc2)CC1 72340651 BILGVLCIATWDIF-HSZRJFAPSA-N 393.918 4.139 0 40 GIAB Cn1ccnc1C(=O)N1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350241 DMGBGTLRSPDTQH-KRWDZBQOSA-N 394.906 4.079 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1nc(SC)n3ccccc13)O[C@@H](C)C2 84805270 SVXAVIGZNVEWAP-LBPRGKRZSA-N 383.473 4.031 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H](C)OC3CCCCCC3)c2)n1 95965998 YQFFKIOSAPXZSS-HNNXBMFYSA-N 383.492 4.066 0 40 GIAB CC(C)n1nccc1C(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1 95970866 VQARXGHLDBBNBU-UHFFFAOYSA-N 392.488 4.240 0 40 GIAB CCc1nn2c(O)cc(Cc3ccsc3)nc2c1-c1ccc(OC)c(OC)c1 100776153 ISQFWYAQNRQLPT-UHFFFAOYSA-N 395.484 4.334 0 40 GIAB O=C(CCc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1 128160566 XRECBMSMDWSDGB-UHFFFAOYSA-N 393.874 4.236 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1C 219312078 PXSDPJNCMHLQPU-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219584618 YNJGNHNEPPTCPW-QGZVFWFLSA-N 383.423 4.000 0 40 GIAB CC[C@H](NC(=O)C1CCN(c2ccc(C)cc2)CC1)c1ccc(OC)c(OC)c1 219865674 MYAZIKNHMBUPKD-NRFANRHFSA-N 396.531 4.496 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 222396701 KDJFWAAJMYJCFY-CQSZACIVSA-N 393.314 4.008 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222627843 FYRHSNDKVKJNAQ-SFHVURJKSA-N 398.572 4.419 0 40 GIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 222913662 VSVXHJGIDWGSOT-VQTJNVASSA-N 380.517 4.153 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223222536 FOWRUMUQGSYRBC-NRFANRHFSA-N 398.522 4.399 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225091288 DHYHQRUWHFKYOL-ROUUACIJSA-N 384.495 4.009 0 40 GIAB COc1ccc(C[C@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c(OC)c1 225112592 RMVHYTANIDUDAW-QFIPXVFZSA-N 378.424 4.446 0 40 GIAB O=C(Nc1c(F)cccc1F)c1snnc1-c1ccc(Br)cc1 225783952 NTUZEJMBALWGPG-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB CC(=O)N1CCc2nc([C@@H]3CCCCN3CC[C@@H](C)c3ccccc3)ncc2C1 247943107 NWYWNAWJOVKKDC-JPYJTQIMSA-N 392.547 4.102 0 40 GIAB CCc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 409204379 GGKXBOITUUSJHC-BGYRXZFFSA-N 377.440 4.148 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3O)[C@@](O)(C(F)(F)F)[C@H]2C1 409362878 HDHGHFIGWDRNCJ-UHYGZKCKSA-N 398.425 4.307 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)o2)cc1C 409386723 XAJUBNQJTSYPSJ-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB C[C@@H](Cc1cncc2ccccc12)c1nc(C[C@H]2COc3ccccc3O2)no1 515526463 ISICKKMFOFSLML-YJBOKZPZSA-N 387.439 4.347 0 40 GIAB O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc(Cl)s1 575620195 ONFMVZCKOLEYOB-UHFFFAOYSA-N 393.921 4.402 0 40 GIAB CO[C@@H](C(=O)NCc1oc2ccc(Cl)cc2c1-c1ccccc1)[C@@H]1CCOC1 616315464 KDVPEWNJKQRPLR-QVKFZJNVSA-N 399.874 4.421 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCO[C@@H](C(F)(F)F)[C@@H]1C 667043367 BRVZCNPVVRPARC-KBXCAEBGSA-N 393.409 4.164 0 40 GIAB COc1ccc(OCc2nn3c(CSCc4ccccc4)nnc3s2)cc1 1501039867 BZDHGVSEBVVXIF-UHFFFAOYSA-N 398.513 4.207 0 40 GIAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)CSCc2ccccc2)nn1 1775975874 PCUZMBZJWKKGHL-DFNIBXOVSA-N 398.576 4.204 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1890292441 LCEJKQXSVQEGJS-UHFFFAOYSA-N 376.460 4.132 0 40 GIAB Cc1nc(C)c(CN2CCc3nc4ncc(Br)cc4cc3C2)s1 2298076109 ZRSVIPJWCKUJBW-UHFFFAOYSA-N 389.322 4.024 0 40 GIAB COc1ccc2oc(=O)c(C(=O)Nc3ccc(C)cc3Br)cc2c1 662721 DEABGQLRWMCMHR-UHFFFAOYSA-N 388.217 4.125 0 40 GIAB COc1ccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)cc1 913210 MLOLLCIEMIQAIT-HXUWFJFHSA-N 380.469 4.116 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1 917733 JYSORMDJPBAGAA-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB Cc1cc2nc(-c3ccc(SCC(=O)Nc4nccs4)nc3)[nH]c2cc1C 1329699 CPWVIHUTKPGMRV-UHFFFAOYSA-N 395.513 4.429 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)s2)c1 2198852 ONWXVEMJSCBCGQ-JOCHJYFZSA-N 392.480 4.153 0 40 GIAB CCc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472189 OGHOXMGOEBCLBI-IRXDYDNUSA-N 398.308 4.332 0 40 GIAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@H]1C 2478158 QNILTZHUMRJACP-BETUJISGSA-N 380.410 4.484 0 40 GIAB O=C(Nc1c(C(=O)Nc2ccccc2)c2ccccc2[nH]c1=O)c1ccccc1 2543402 JMSFFTJBVGXKHU-UHFFFAOYSA-N 383.407 4.033 0 40 GIAB biogenic,in-vitro O=C1NN(c2nc(-c3ccc(Br)cc3)cs2)Cc2ccccc21 2749258 BRYKGVLVRHSWME-UHFFFAOYSA-N 386.274 4.238 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cncc(Br)c1 3244526 UKROPGMHLDLHCP-WQVCFCJDSA-N 398.297 4.005 0 40 GIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1Cl 3246794 CICAIPPAVLVVPG-UHFFFAOYSA-N 389.854 4.117 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncnc2sc3c(c12)CCC3 3268746 RYDZBTMPYDYUEJ-GFCCVEGCSA-N 381.526 4.250 0 40 GIAB Oc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 3352004 WPLQOSMJLJTHBD-UHFFFAOYSA-N 388.496 4.391 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(CO)cc2)c2ccccc2)c1 3418605 XGCXGVFYGPJMNT-QFIPXVFZSA-N 389.451 4.333 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2C(C)C)cc1 3481834 JUUGGRBKHKCRAD-UHFFFAOYSA-N 388.537 4.076 0 40 GIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1nnc(C2CC2)s1 3552798 YSICIHXWZWRNEH-UHFFFAOYSA-N 378.668 4.393 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)N[C@@H]1CC(=O)N(c2ccccc2)C1 4272566 BOMLEIMHYOAUIM-HXUWFJFHSA-N 386.455 4.357 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871101 AFSLPOYOTJXNQA-HOTGVXAUSA-N 392.455 4.441 0 40 GIAB CCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 5055717 NJOAVMCJEUTBDW-UHFFFAOYSA-N 386.517 4.418 0 40 GIAB Cc1ccc(OCC(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc1 5077731 HWFSBNMAVSDHGF-UHFFFAOYSA-N 379.485 4.253 0 40 GIAB Cc1ccc(C)c(Cn2cccc(C(=O)Nc3nc4ccccc4s3)c2=O)c1 5270114 HCKGBRIGYKLBDR-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB Cc1cccc2sc(NC(=O)c3cccn(Cc4ccccc4F)c3=O)nc12 5270484 QMBXLYJUXGPKTE-UHFFFAOYSA-N 393.443 4.206 0 40 GIAB CC(C)(C)CC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 5375107 YAUYNGUWJGVINQ-UHFFFAOYSA-N 386.517 4.203 0 40 GIAB CCO/C=C1/N=C(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)OC1=O 5807841 OOLOLFNNHRKCKQ-LFIBNONCSA-N 392.238 4.063 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(SCc3cccs3)s2)cc1 6547389 VAUBNGSBSIPLQK-UHFFFAOYSA-N 377.516 4.082 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(OCc2ccc(F)cc2)c1 7124473 MVQXVLZNSGPUOT-UHFFFAOYSA-N 379.387 4.063 0 40 GIAB CCN(C(=O)COc1cc2oc(=O)cc(C)c2cc1Cl)C1=CCCCC1 7507778 RVDHISCHOGGCRW-UHFFFAOYSA-N 375.852 4.440 0 40 GIAB C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 7630914 JJYDRAAJJMMLCK-QMMMGPOBSA-N 382.272 4.282 0 40 GIAB Cc1cc(COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)no1 7833247 KEAJZIFZCRFCHB-UHFFFAOYSA-N 375.380 4.422 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CC(=O)N(C2CCCC2)C1 8234466 VIOJXHAOFMTOGR-SECBINFHSA-N 375.683 4.376 0 40 GIAB Cc1ccc2c(CC(=O)NCc3cc(Cl)c4c(c3)OCCCO4)coc2c1 8272449 ASOOOSZJLLRFEG-UHFFFAOYSA-N 385.847 4.415 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C 8770748 PTDNPDPRFLMNCK-HNNXBMFYSA-N 399.516 4.261 0 40 GIAB Cc1csc(NC(=O)[C@H]2CCCc3sc(NC(=O)c4ccccc4)nc32)n1 9072295 MPPOAAAYGFLFFQ-ZDUSSCGKSA-N 398.513 4.219 0 40 GIAB Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Cl 9708938 IVKATLDCYAEXGF-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB CC[C@@H](C)c1ccc([C@@H](NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1 9794139 CQKYFNMPOCOXEC-NQIIRXRSSA-N 395.551 4.219 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1 9827818 QHLVSRXBCBVIFS-UHFFFAOYSA-N 388.423 4.395 0 40 GIAB Cc1cc(NC(=O)c2ncoc2-c2ccc(F)cc2)n(Cc2ccccc2)n1 12145525 PEISKTXSHLFGIP-UHFFFAOYSA-N 376.391 4.286 0 40 GIAB Cc1ncccc1-c1cc2cccnc2n1CCC(=O)N1CCC[C@H](C)[C@H]1C 12222788 PMBVCMHNEJEQGD-FUHWJXTLSA-N 376.504 4.444 0 40 GIAB O=C(c1cccs1)[C@H]1CN(Cc2ccccc2)CC[C@]1(O)c1cccs1 12541281 CSELUCAFPBCIKL-DYESRHJHSA-N 383.538 4.402 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1 12923529 HOYFBXVAKSXXHK-UHFFFAOYSA-N 381.457 4.241 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccsc1)N(C)C 13011133 GBOSQSIKDGRGGO-MRXNPFEDSA-N 389.908 4.398 0 40 GIAB CCCc1noc(CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)n1 13018376 PEFLRGPHSANCNC-UHFFFAOYSA-N 378.885 4.259 0 40 GIAB COC(=O)[C@@H](NC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)C(C)C 13653710 KVMXYWTVZMBPAV-BUXKBTBVSA-N 386.879 4.392 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)s1 13696508 SAMYEEKBVLAOCH-UHFFFAOYSA-N 392.546 4.047 0 40 GIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 14233940 ZVYSZFAFAUIGMC-AWEZNQCLSA-N 377.506 4.041 0 40 GIAB C[C@H](NC(=O)C[C@H](NC(N)=O)c1cccs1)c1ccc(Cl)cc1Cl 14387293 BXMUYXBSGKFMBL-ZANVPECISA-N 386.304 4.032 0 40 GIAB O=C(Cn1cc(Br)ccc1=O)Nc1ccc(Oc2ccccc2)cc1 14736280 PEDTVRCLLVDMBD-UHFFFAOYSA-N 399.244 4.042 0 40 GIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 15340180 RWCKWKLCMXTAQC-KRWDZBQOSA-N 394.496 4.003 0 40 GIAB COc1ccc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cn1 15617289 CRIGZNMUFQSDOH-UHFFFAOYSA-N 386.407 4.424 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C)c1C 19556895 JXTGEXMWNFQFGE-IVZQSRNASA-N 399.535 4.119 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@H](C)n3nc(C)cc3C)sc2CN(C)C)cc1 19716895 BDWGUBXKVYXEMS-INIZCTEOSA-N 397.548 4.193 0 40 GIAB COc1cccc(CC[C@@H]2CCCCN2C(=O)c2ccc3c(c2)ncn3C)c1 19718639 DJOHIQNUIFGKLF-IBGZPJMESA-N 377.488 4.209 0 40 GIAB CC(C)N(CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21)C(C)C 20112126 NBJXGSCHUJBUEZ-QNTNZKOWSA-N 376.585 4.009 0 40 GIAB biogenic O=C(CSc1ccccc1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610373 WYUAQYCQYYQTKR-UHFFFAOYSA-N 378.432 4.290 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)C(=O)c1ccccc1-2 23742459 BKPHXANXBKHMNV-DEOSSOPVSA-N 396.490 4.465 0 40 GIAB C[C@H](Sc1ccc(F)cc1F)C(=O)NC1CCN(Cc2ccccc2)CC1 26883350 GYGBLAPDQRJKRR-HNNXBMFYSA-N 390.499 4.226 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CCC(=O)N3CCc4ccccc4C3)sc2c1 27913225 DGKKTMUXYVDVSB-UHFFFAOYSA-N 393.512 4.217 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(-n4cc(Cl)cn4)cc3)n[nH]2)cc1 28245569 QKHMZTJVUXCCQC-UHFFFAOYSA-N 393.834 4.177 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nnc(C(C)C)s3)cc12 30601083 CEYQGEOUDUNQFS-UHFFFAOYSA-N 396.451 4.095 0 40 GIAB CC(C)n1ncc2c(C(=O)N[C@H](C)c3ccccn3)cc(-c3ccco3)nc21 32208291 WTZDKOALIRSVBM-CQSZACIVSA-N 375.432 4.158 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1cccc(F)c1 32730481 SMFJWQMTTPGSDV-SFHVURJKSA-N 387.842 4.167 0 40 GIAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CCCN1C(=O)c1ccco1 32754790 VTVMWLJSIAOBNY-LJQANCHMSA-N 375.428 4.267 0 40 GIAB Fc1cc2c(c(Cn3nnc(-c4ccccc4)n3)c1)O[C@H](c1ccccc1)OC2 32911275 HHFQXXLZNHIVNT-JOCHJYFZSA-N 388.402 4.135 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)c1 33172516 SQZPRNNIOFJZJS-UHFFFAOYSA-N 390.468 4.353 0 40 GIAB O=C(O)c1c(C(F)(F)F)nc2c(Br)cccc2c1Br 34608897 FZSXYFCOBPSRCG-UHFFFAOYSA-N 398.960 4.477 0 40 GIAB COc1ccc(NC(=S)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c(OC)c1 35310806 GXWOUJCFTXTAOJ-AWEZNQCLSA-N 396.516 4.157 0 40 GIAB O=C(CSCc1cccs1)NCc1cccc(OCc2ccccn2)c1 36391806 YTMJNRTWSBHQJI-UHFFFAOYSA-N 384.526 4.272 0 40 GIAB Cc1ccccc1Cn1cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cn1 36613665 PASBFYSGPKXOKQ-UHFFFAOYSA-N 387.443 4.214 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccccc2)C1 40074156 SIHKXCQVWXGAOR-MRXNPFEDSA-N 396.450 4.222 0 40 GIAB CC(C)COCCC(=O)Nc1ccc(Br)cc1Br 40093407 WUFRHUHVDNFECC-UHFFFAOYSA-N 379.092 4.213 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)N1CCN(c2ccccc2O)CC1 40103240 KATWNYIEQIQQPQ-UHFFFAOYSA-N 397.809 4.001 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1cccnc1N1CCCCC1 40132282 HMQIKIWQYMCLFM-UHFFFAOYSA-N 398.894 4.104 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)c3csc(-c4cnn(C)c4)n3)cn2)cc1 45818219 GRXKFWGBKFYNJJ-UHFFFAOYSA-N 391.456 4.292 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)C1 45887344 FAJGCJCLWCDUSJ-SECBINFHSA-N 391.210 4.239 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(CSc3nncn3C3CC3)cc2)cc1 46691339 WMBVQTYRYQZTJT-UHFFFAOYSA-N 385.514 4.047 0 40 GIAB O=C(Cc1ccc(OC(F)(F)F)cc1)NCCSCc1ccsc1 48356582 JOKFNHIIZCUYEF-UHFFFAOYSA-N 375.437 4.239 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(O)cc2)CC1 48374528 FRQWHXFPMMOPLT-UHFFFAOYSA-N 380.271 4.484 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@H]1c1cccc(Br)c1 55785505 AIIQBUFGHMVUBE-QGZVFWFLSA-N 377.282 4.350 0 40 GIAB O=C(NCc1ccccc1N1CCCC1)N1CCO[C@H](c2ccc(Cl)cc2)C1 56954201 SNQKDFNCDHRLDG-NRFANRHFSA-N 399.922 4.223 0 40 GIAB COc1ccccc1[C@@H](C)NCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 57290223 CVKKOXOCWWEAFX-MRXNPFEDSA-N 396.487 4.416 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CN(C)c3cc(C)ccc3C)s2)cc1 57994196 XAAVHTIKNZOKJJ-UHFFFAOYSA-N 380.517 4.030 0 40 GIAB Cc1ccc(-c2nnc(S)n2CC(=O)N[C@H](c2ccccc2)C(C)C)cc1 58392329 SSPONUREBFWYDE-IBGZPJMESA-N 380.517 4.056 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)c(C)n1 58393698 QHBJILXHQOKIOX-KRWDZBQOSA-N 387.549 4.479 0 40 GIAB O=C(N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(F)cc2)CC1 70635484 CYAUKQORZPQLHJ-SFHVURJKSA-N 393.380 4.476 0 40 GIAB O=C(O)c1ccc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1 71281898 XIZJOXKYYZSLAD-MRXNPFEDSA-N 383.448 4.284 0 40 GIAB O=C(NC[C@@](O)(c1cccs1)C1CC1)C1c2ccccc2Oc2ccccc21 77099497 WNPUQDLGRDGYAP-QHCPKHFHSA-N 391.492 4.400 0 40 GIAB COc1cc(CNC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)ccc1O 79110271 FDDDREPUUDNCJG-ZROIWOOFSA-N 385.769 4.316 0 40 GIAB O=C(c1cccc(Br)c1)c1ccccc1CN1CCSCC1 85651649 DZJQNFBDGQKAKN-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB CC(C)(C)[C@@H]1CCN(C(=O)Nc2nc(-c3cccc(F)c3)cs2)C[C@@H]1O 95467248 ZEFGZEJZNCGFHG-ZBFHGGJFSA-N 377.485 4.210 0 40 GIAB COc1cc(CN2CC=C(c3ccc(O)cc3)CC2)cc(Br)c1O 95982360 NQSOMOGMKIEEFH-UHFFFAOYSA-N 390.277 4.158 0 40 GIAB CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1Cl 100426620 HXKVHXVJGAYTNB-HUUCEWRRSA-N 377.916 4.420 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC[C@@H](C)C3)c(O)n2n1 102850344 SNBSOVGCOHVGRE-IAQYHMDHSA-N 376.913 4.280 0 40 GIAB CCOc1ccc(CNC(=O)CSCc2ccccc2F)cc1OCC 222705705 YMMSEUGEVWKQPG-UHFFFAOYSA-N 377.481 4.173 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC 222787436 NDWCMBMVRPLWDD-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223622859 VKQTXXQFZLTXQU-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224133830 URXKAYWKLFIREK-OAQYLSRUSA-N 396.531 4.132 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225083130 KTJYUSXPVRBOPL-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB Cc1cccc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)c1Cl 225210188 JKYGZPJKHMMEPJ-UHFFFAOYSA-N 385.964 4.130 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225556129 ZCERHIVKMDADDT-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB Cc1ccc(SCCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1 225588972 YTAKWZZTCNLLHF-UHFFFAOYSA-N 387.574 4.166 0 40 GIAB Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1cnn(-c2ccccc2)n1 225626207 ZHYPLKFJPZOJNG-UHFFFAOYSA-N 396.410 4.031 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1 225753175 TVSGSYNUDDCWFG-QGZVFWFLSA-N 389.499 4.143 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 225912429 QQXKQKUBDYOKAB-UHFFFAOYSA-N 376.460 4.118 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@](O)(c1ccoc1)c1cccs1 238812900 ASTKMAUOACYJQC-SFHVURJKSA-N 392.864 4.061 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(F)c(OC)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257275083 NNVPFWSXYTZKAA-RQIBPXKTSA-N 393.499 4.012 0 40 GIAB c1cncc(CN2CCC[C@H](c3nc4ccc(-c5cccs5)cn4n3)C2)c1 306131356 KCIMYUMNILFKAU-SFHVURJKSA-N 375.501 4.232 0 40 GIAB COc1cccc2nc(C[C@H]3CN(CC4CCCCC4)CC[C@H]3CC(=O)O)[nH]c12 514288629 JJAHUVDLAFVYOO-ROUUACIJSA-N 399.535 4.107 0 40 GIAB biogenic,in-vitro O=C(Nc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cn1)c1ccccc1 545980237 SZQBULOWSAXGGY-RBUKOAKNSA-N 375.403 4.215 0 40 GIAB NC(=O)N1CCc2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)cc21 559230791 BJOLWMGNIJHIOH-UHFFFAOYSA-N 388.471 4.130 0 40 GIAB CCOc1ccccc1OCC(=O)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 618115990 VMKIVPKFCPHGOE-SFHVURJKSA-N 378.472 4.352 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NCc2cc3n(n2)CCCC3)cc1 650113175 YKCHHLBFUDCTHV-UHFFFAOYSA-N 376.460 4.092 0 40 GIAB C[C@@](O)(c1ccccc1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 633522 KOGSBGCNNJQNJI-JOCHJYFZSA-N 377.465 4.134 0 40 GIAB CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@](C)(CC)C3 1254250 XHYYPQSFRWAWPC-JOCHJYFZSA-N 395.528 4.443 0 40 GIAB CCN(C(=O)COc1ccc(Cl)cc1)c1nnc(-c2ccc(F)cc2)s1 1356328 VBUUYHHYJUYWFM-UHFFFAOYSA-N 391.855 4.430 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1 1362709 UMWGVLOTCIHTLO-LJQANCHMSA-N 391.471 4.084 0 40 GIAB Cc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1 1363174 VZJMGASZSZFIGN-OAHLLOKOSA-N 383.398 4.343 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1F 2200658 ZUMALMLYCBQLKY-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 2399985 YCWUOLGXBUJOAX-CYBMUJFWSA-N 390.443 4.120 0 40 GIAB CCOc1ccccc1NC(=O)CSc1nccn1-c1ccc(OC)cc1 2723193 XUWKEXOLCKBDED-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccnc1Cl 2725816 UFNCTSGLVUFQOG-UHFFFAOYSA-N 377.882 4.061 0 40 GIAB CC(C)NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3317773 OQHKIQQLLGZCHF-UHFFFAOYSA-N 378.567 4.052 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc2ccccc2c1 3425842 CSLKBFPTFINFQK-UHFFFAOYSA-N 396.512 4.188 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OC(F)F)c(OC)c1 3518051 SCOUJRJVLDEFEA-UHFFFAOYSA-N 394.370 4.255 0 40 GIAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 3563758 CCXBGLHLLXXGGH-QMHKHESXSA-N 376.456 4.037 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)c1 4138354 CQWSNVQSTZGCSA-UHFFFAOYSA-N 377.473 4.003 0 40 GIAB O[C@H](CNC[C@H]1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4192514 VWROENVTHCVTHF-HZPDHXFCSA-N 393.314 4.231 0 40 GIAB aggregator COc1cccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)c1OC 4479359 CCPGPGLIDYSKSF-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB CCCCCC[C@H](C)NC(=O)COCC(=O)Nc1cccc(Cl)c1Cl 4700317 XUASQXICHXKQBO-ZDUSSCGKSA-N 389.323 4.424 0 40 GIAB CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OCc2ccccc2)cc1 4732509 BAUCHKFMXJRYPC-UHFFFAOYSA-N 399.454 4.191 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 5354898 CTYFHKNWNOQFIH-LBPRGKRZSA-N 379.378 4.482 0 40 GIAB COc1cc(CC(=O)N(C)Cc2cccc(Cl)c2Cl)cc(OC)c1OC 5458438 DJUWRSCUNWGHFD-UHFFFAOYSA-N 398.286 4.220 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 6052553 CXYPXBHQZYSNIN-HXUWFJFHSA-N 391.402 4.352 0 40 GIAB Cc1c(Cl)cnc(NC(=O)CSc2ncnc3sccc23)c1Cl 6084371 XBHPHBLUAONERH-UHFFFAOYSA-N 385.301 4.432 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 6146779 RBDGWBYPLVKFKR-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C(COC(=O)/C=C/c1nc2ccccc2s1)N[C@@H]1CCCc2ccccc21 6165646 OSENVIIGUYISTR-GZKZCVOOSA-N 392.480 4.047 0 40 GIAB COc1cc(NC(=O)CCSc2ccc(Cl)cc2)cc(OC)c1OC 6213431 ISGPTVLNILXGDQ-UHFFFAOYSA-N 381.881 4.487 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)cc1OC 6282444 VJCDAIZLSMBKAD-AWEZNQCLSA-N 383.835 4.221 0 40 GIAB C[C@@H](NC(=O)COC(=O)CCc1ccccc1)c1ccc(Cl)c(Cl)c1 6374981 SHNPZTNTFPEMJZ-CYBMUJFWSA-N 380.271 4.347 0 40 GIAB CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1 6454283 CHMHWMVKLICLSS-UHFFFAOYSA-N 388.581 4.338 0 40 GIAB CCOc1ccc(-c2nc(COn3nnc4ccc(Cl)cc43)cs2)cc1 6543622 BDYVCORCMZVGSQ-UHFFFAOYSA-N 386.864 4.236 0 40 GIAB C[C@H](C(=O)Nc1cccc2ccccc12)N(C)CC(=O)Nc1ccc(Cl)cc1 6849845 IFBJEJUWPUPUAO-OAHLLOKOSA-N 395.890 4.391 0 40 GIAB COc1cc(-c2nnc(SC[C@@H]3CC3(Cl)Cl)o2)cc(OC)c1OC 7161218 NBCJDIMDGOMGKD-VIFPVBQESA-N 391.276 4.048 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)cc1C 8230269 WJPHWBJKXJFXOV-UHFFFAOYSA-N 395.528 4.400 0 40 GIAB CCc1cc(C(=O)OCc2nc(-c3ccc(OC)c(OC)c3)no2)sc1C 8365915 RYFFDGFOTYJVCG-UHFFFAOYSA-N 388.445 4.043 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1 8470084 UZCBTKOWXTWVJD-NTEUORMPSA-N 386.407 4.289 0 40 GIAB COC[C@H](C)NC(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1 8622223 WFJPIYUQZYAHAD-HNNXBMFYSA-N 396.512 4.154 0 40 GIAB Cc1nc(SCc2cccc(S(=O)(=O)N(C)C)c2)n(C2CCCC2)c1C 8725482 MZUBFNGWDVKLLV-UHFFFAOYSA-N 393.578 4.158 0 40 GIAB COc1cn(CC(=O)Nc2ccccc2C)c(CSc2ccccc2)cc1=O 10255042 TXGVJASMZDPSEH-UHFFFAOYSA-N 394.496 4.096 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCC(OCc2ccccc2)CC1 10756124 JHERMDKOFDPKHZ-UHFFFAOYSA-N 381.497 4.210 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)C2CC2)s1 10777021 HIWVIFKQHXHLCZ-UHFFFAOYSA-N 380.473 4.151 0 40 GIAB C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCO2 10809833 WMDRASVEKFPHFT-OAHLLOKOSA-N 389.407 4.052 0 40 GIAB COc1cccc(F)c1-c1nc(C(=O)Nc2ccc3c(c2)OCO3)c(C)s1 11866049 TWVGHDWZQRLWGD-UHFFFAOYSA-N 386.404 4.247 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(NC(=O)C2CC2)s1 11969294 XRRAZMLPWDEFGF-UHFFFAOYSA-N 384.457 4.390 0 40 GIAB Cc1ccc2[nH]c([C@H]3CCCN3C(=O)CCn3c(C)nc4ccccc43)nc2c1 12143605 VMAUWDCIMOGKLJ-OAQYLSRUSA-N 387.487 4.283 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)Cc2ccc(F)cc2)C1 12252986 VYYAMALZHLBVQB-OAQYLSRUSA-N 391.490 4.443 0 40 GIAB Cc1csc(=O)n1CCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 12553255 UKGJHNZIHVAQIP-UHFFFAOYSA-N 390.892 4.180 0 40 GIAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)N2CCOCC2)cc1 12600112 FFFXMAHRNFDHCF-UHFFFAOYSA-N 378.497 4.187 0 40 GIAB CN(C)c1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1 12609162 HWMPMMGPKFNIKD-UHFFFAOYSA-N 389.503 4.380 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(COc2ccc(F)cc2)n1 12743845 STANFIWBBFFUCY-CQSZACIVSA-N 382.460 4.382 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 12768645 QGNVENDGWKFSIV-UHFFFAOYSA-N 386.879 4.162 0 40 GIAB C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC(C(=O)Nc2ccccc2)CC1 12771695 KTGXJTGZWXKYBN-HNNXBMFYSA-N 385.895 4.018 0 40 GIAB COc1ccc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)c(OC)c1 12811134 ZKISQHXRQJHNRH-UHFFFAOYSA-N 379.460 4.078 0 40 GIAB Cc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 12908045 IYCAOMNHMAGDQS-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB CN(Cc1cc2cccc3c2n(c1=O)CC3)C(=S)Nc1ccccc1Cl 13690315 BQYGSRDBOAAHEA-UHFFFAOYSA-N 383.904 4.040 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 13714128 PCNQEOOTUOHJID-FSSWDIPSSA-N 384.435 4.046 0 40 GIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 14153114 BEYSBTNYOBKXBE-UHFFFAOYSA-N 391.176 4.381 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccccc2Cl)c1 15827789 QUFZPBRDAAIDQU-KRWDZBQOSA-N 375.852 4.100 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1cc(-c2ccccc2)on1 15859702 AKCPHWPGLKRKSK-SFHVURJKSA-N 381.501 4.360 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C)ccc2N1CC(C)C 15867692 KCNDNMSDHROYHI-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB O=C(Nc1ccc(F)cc1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882827 NUTUREHGQGEUER-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CN(C)[C@H](CNC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc(F)c1 17794502 QEQKEYXTDHGOLV-HSZRJFAPSA-N 376.475 4.454 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)c2ccccc2F)on1 19121944 GPLFZLWGFWXYGT-SFHVURJKSA-N 380.423 4.255 0 40 GIAB COc1cc(CN2Cc3cc4ccc(C)cc4nc3OC2=O)cc(OC)c1OC 19234306 SYGBRQTXCKSBCG-UHFFFAOYSA-N 394.427 4.084 0 40 GIAB Cc1cccnc1CN(Cc1ccccc1)C(=O)c1ccccc1Cn1ccnc1 19237776 QRYUNXZNGOGXRR-UHFFFAOYSA-N 396.494 4.477 0 40 GIAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC2)nc(C2CC2)n1 19592087 CEUUZPBIEXOUBD-LJQANCHMSA-N 389.503 4.077 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)NCCc3nc(C(C)(C)C)cs3)cc2)n1 19659965 KGAXVSGKZDEUMT-UHFFFAOYSA-N 382.533 4.216 0 40 GIAB Cc1nn(C)cc1CN1CCO[C@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19692587 CZCONXRCYHXJAL-NRFANRHFSA-N 382.895 4.017 0 40 GIAB O=C(O)COc1ccc2cc(-c3csc(-c4ccccc4)n3)c(=O)oc2c1 20745717 MGHIRHNUOMVWRM-UHFFFAOYSA-N 379.393 4.047 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C)cc1 20893151 HSERATICZOKEDC-UHFFFAOYSA-N 376.504 4.366 0 40 GIAB COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(Cl)ccc1OC 22259114 BHMGARTYXOIKGI-UHFFFAOYSA-N 376.261 4.120 0 40 GIAB O=C(NCc1ccc(Cl)cc1)Nc1ccc2c(c1)CCCN2C(=O)C1CC1 22504214 INWHQXJQOQDAQH-UHFFFAOYSA-N 383.879 4.351 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1 22518250 FSISBXCLCBLGTD-GJZGRUSLSA-N 386.517 4.343 0 40 GIAB CCOc1cc(CN(Cc2cccnc2)C[C@H]2CCCN2CC)c(C)cc1OC 22931884 YEVZCKAOCDOADW-JOCHJYFZSA-N 397.563 4.284 0 40 GIAB C[C@H]1c2cccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)c2O[C@@H]1C 23990273 JFZMUERXJQQGAO-ZIAGYGMSSA-N 390.936 4.244 0 40 GIAB O=S(=O)(Nc1cccc(OCc2ccc(F)cc2)c1)c1ccc(F)cc1 26544053 TVRNMYIAIUGQTD-UHFFFAOYSA-N 375.396 4.345 0 40 GIAB CC(=O)c1cccc(NC(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1 27933350 AAGKZWAKHGUEKQ-UHFFFAOYSA-N 394.397 4.194 0 40 GIAB CCc1ccc(OCC(=O)NCCc2csc(-c3ccc(OC)cc3)n2)cc1 27993705 MRVSDVILICCZFV-UHFFFAOYSA-N 396.512 4.119 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c2ccccc12 28251910 KCOPOXIUENAZHR-IRXDYDNUSA-N 391.533 4.207 0 40 GIAB Cc1cnc(C(=O)OCc2nc3cc(Cl)ccc3n2Cc2ccccc2)cn1 29303323 NFIBYAMVKDHHBG-UHFFFAOYSA-N 392.846 4.193 0 40 GIAB O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1I 32674638 WQOUVHRTAUNXFE-UHFFFAOYSA-N 391.252 4.351 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 32768123 IFCXCZHDKXZQJW-SFHVURJKSA-N 377.488 4.448 0 40 GIAB C[C@H](C(=O)c1c[nH]c2ccccc12)n1nnc(-c2cccc(C(F)(F)F)c2)n1 35474260 FVLPSAXADPSNDW-LLVKDONJSA-N 385.349 4.284 0 40 GIAB c1ccn2cc(CN3CCN(Cc4csc(C5CCCCC5)n4)CC3)nc2c1 36397101 GFRHCOVECHOKNS-UHFFFAOYSA-N 395.576 4.156 0 40 GIAB COc1cccc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1 37210493 OZCXAAWQFWRQSR-HXUWFJFHSA-N 384.526 4.404 0 40 GIAB Cc1c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)oc2c1C(=O)CCC2 40132704 LZWVYBSYMDYDTR-UHFFFAOYSA-N 377.444 4.003 0 40 GIAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCCCc2ccccc21 40133964 COYWHJNRPZGAHE-UHFFFAOYSA-N 382.467 4.463 0 40 GIAB CCCCN(C(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1ccccc1 40157959 BMONJYNBCUDRQK-UHFFFAOYSA-N 390.487 4.359 0 40 GIAB Cc1ccc(CN(CCCn2ccnc2)Cc2c[nH]nc2-c2ccccc2)o1 43277762 WCWPUSZOOLTERK-UHFFFAOYSA-N 375.476 4.267 0 40 GIAB CCc1ccc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4nc3OC)C2)cc1 44803447 FODBZQZEDRNYGQ-QGZVFWFLSA-N 390.487 4.056 0 40 GIAB O=C(NCCCc1ccc(F)cc1)[C@H]1CCCN(Cc2ccccc2Cl)C1 44906471 BQSDCLTZGGACHC-IBGZPJMESA-N 388.914 4.440 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cc(-c3nc4ccccc4o3)ccc2Cl)C1 45887466 VKVPSEABRCPRNX-CYBMUJFWSA-N 384.819 4.064 0 40 GIAB CCCC(=O)Nc1c(C)c(Br)c(N)c(Br)c1CC 45890759 KROXHEVNSUEQEW-UHFFFAOYSA-N 378.108 4.403 0 40 GIAB O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 46078392 NUAPQMQPTRAJBF-UHFFFAOYSA-N 384.479 4.252 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccccc4Cl)nc3c2)C1 57326975 LBNQYRZXNYZGON-GFCCVEGCSA-N 384.819 4.064 0 40 GIAB COc1cccc(N2CCN([C@H](C)c3nnc(-c4cccc(Cl)c4)o3)CC2)c1 58039658 VDCVJNNBBFBQIM-OAHLLOKOSA-N 398.894 4.282 0 40 GIAB O=C(Cc1csc(-c2ncccn2)n1)N[C@@H](c1ccccc1)C1CCCC1 58224946 CQMZCYJXSKRUKP-IBGZPJMESA-N 378.501 4.190 0 40 GIAB CCN1CCC[C@@H]1CN(CCN(C)C)C(=O)c1sc2ccccc2c1Cl 58248638 KZBJLMLJCSCULO-OAHLLOKOSA-N 393.984 4.043 0 40 GIAB Cc1cc(F)cc(C(=O)OCc2nnc(-c3ccccc3C(F)(F)F)o2)c1N 58363301 ZKXZWCJXHUVKDS-UHFFFAOYSA-N 395.312 4.142 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc2c(c1)OCO2)N1CCCC1 64471821 BKBYZOVAXFWZGY-UHFFFAOYSA-N 379.391 4.082 0 40 GIAB C[C@H](NC(=O)C(=O)Nc1cnc2ccccc2c1)c1ccc(C(C)(C)C)cc1 71820754 ZYQRZVJHUZFOMS-HNNXBMFYSA-N 375.472 4.348 0 40 GIAB CC(C)N1CCCC[C@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216483 MLJWHPLJPZLZBJ-IBGZPJMESA-N 388.556 4.074 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(Cc3ccncc3)C2)n1 72345946 BMFADKRXEDICCJ-QGZVFWFLSA-N 379.895 4.154 0 40 GIAB CC(=O)N1CCC(N2CCC(c3cccc(Cc4ccc(F)cc4)n3)CC2)CC1 72350205 FUNKNRYNYMSHSB-UHFFFAOYSA-N 395.522 4.002 0 40 GIAB O=C(CN1CCC[C@H]1c1cccc(Cc2ccccc2F)n1)Nc1nccs1 72357699 CBWQDMGMOPQBSB-IBGZPJMESA-N 396.491 4.044 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2ccccc2)n1 72376794 ISFRIDHNLUPMFF-IBGZPJMESA-N 376.435 4.232 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2cccs2)cc(OC)c1OC 72403492 AJOSQSCMCSATIF-AWEZNQCLSA-N 399.472 4.142 0 40 GIAB Cc1ccc(C)c(CS(=O)(=O)c2nnc(-c3ccccc3F)n2C2CC2)c1 79024171 XDDBGXFQSQAFCF-UHFFFAOYSA-N 385.464 4.010 0 40 GIAB CCC[C@@H](CC1CCCC1)C(=O)N1CCC(NC(=O)c2ccsc2)CC1 95959092 OAAMDFUCOGBEFA-KRWDZBQOSA-N 376.566 4.466 0 40 GIAB O=C(Cc1cccc2cccnc12)NC1(c2cccc(Br)c2)CC1 95960952 FXVHFPXKFIOLGH-UHFFFAOYSA-N 381.273 4.345 0 40 GIAB O=C(Nc1ccc(CN2CCOCC2)cn1)c1ccc(-c2ccccc2Cl)o1 95976292 JTAIAWWVRDMWHB-UHFFFAOYSA-N 397.862 4.080 0 40 GIAB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(-c3ccccc3Cl)nn2)C1 98211199 ZMJVMGXIEUJHTQ-CQSZACIVSA-N 388.899 4.291 0 40 GIAB Cc1nn(C)c(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1C 106719438 DPZAHGKDWUSSTM-UHFFFAOYSA-N 387.439 4.371 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(C)cc3C)n2)cc1 219538068 VPIABPUSPHOCGG-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222472309 GTZYTMYKXFLRKY-IBGZPJMESA-N 394.559 4.388 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224662357 JDONALXODQJVEC-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225094312 UOAWSMUEMVBEPS-RTBURBONSA-N 398.572 4.419 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225132270 CXENIQVTQUCCHO-UXHICEINSA-N 380.532 4.178 0 40 GIAB O=C(c1ccc(NC(=S)NCCCc2ccccc2)cc1)N1CCCCC1 225386063 WZRLUXAUEITAJR-UHFFFAOYSA-N 381.545 4.232 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 225526888 LCSJDNRUGROYFH-DENIHFKCSA-N 396.531 4.096 0 40 GIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@@H]2C(=O)O 225693750 FQPWVODMBQFTIY-SEIRJHJZSA-N 390.483 4.304 0 40 GIAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1 225703432 GMWSEGRWHRKAFJ-UHFFFAOYSA-N 376.503 4.007 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccccc1Cl 225739202 JNEVBGCYQWSREZ-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB CCCSc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1 225815555 LUKIXVLBNNDHHK-UHFFFAOYSA-N 377.413 4.077 0 40 GIAB CCOC(=O)[C@H](Oc1ccccc1OCc1ccccc1)C(=O)c1ccccc1 526059762 QGTNJWSRPYXQAF-HSZRJFAPSA-N 390.435 4.459 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@H](C)c3nccs3)c12 543510066 WRDRKXBLJUNAFI-LBPRGKRZSA-N 378.457 4.188 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)c2ccccc2C(F)(F)F)c2ccco2)n1 575612855 CRAGTVAQEWGHLI-INIZCTEOSA-N 377.366 4.131 0 40 GIAB O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)c1c[nH]nc1[C@@H]1CCOC1 583909121 ZDDUDYIHGJVUIS-CQSZACIVSA-N 379.464 4.090 0 40 GIAB CCOc1cc(Cc2noc(-c3ccncc3C)n2)ccc1OCC(F)(F)F 585084122 XZUJFUDUARHFOR-UHFFFAOYSA-N 393.365 4.371 0 40 GIAB CC(C)c1ccc(CN2CCC[C@]3(CCC(=O)N3C[C@@H]3CCCO3)CC2)cc1 585099839 GJLMEKIAPBEFDX-UPVQGACJSA-N 384.564 4.336 0 40 GIAB O=C(Nc1cccc(Cn2cncn2)c1)c1cc(C(F)(F)F)ccc1Cl 1526253206 XGTFWJPAUOMEJE-UHFFFAOYSA-N 380.757 4.251 0 40 GIAB C[C@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(c1ccccc1)c1ccccc1 1666206972 VQGTVKONYIFBST-HNNXBMFYSA-N 387.451 4.464 0 40 GIAB Cn1nc(-c2ccncc2)cc1CNC(=O)C1(c2ccc(Cl)cc2)CCCC1 1775965718 BRZPDLLAPUOVPI-UHFFFAOYSA-N 394.906 4.264 0 40 GIAB COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 646758 LWZGNDOWPLYOGA-UHFFFAOYSA-N 375.490 4.197 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3Br)CC2=O)cc1 705025 KRLUWFFUCSOTKH-AWEZNQCLSA-N 387.277 4.003 0 40 GIAB COc1ccc(-c2ccccc2)cc1NCN1C(=O)c2ccc(F)cc2C1=O 828447 OMUFUCOGEYBHPN-UHFFFAOYSA-N 376.387 4.167 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccc1F 2359721 WNYUKYYKEKXSBO-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB Fc1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)cc1 2398071 JJWALEBZTDJYBG-UHFFFAOYSA-N 394.413 4.346 0 40 GIAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccccc1F 3364866 YXBJHSPNHVUDII-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 3435941 BJFRPFICTHIMST-ZDUSSCGKSA-N 392.282 4.446 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 3495951 QBEUHCSLMPRUTQ-UHFFFAOYSA-N 390.468 4.124 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3566443 YXYIIXPXIAJEDA-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)c(OC)c1 4077335 NJZDUUFLRCGGHK-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB CCCSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2 4358873 ZSIUIFYLZZNTAN-UHFFFAOYSA-N 388.436 4.281 0 40 GIAB Cn1c(-c2ccc3c(c2)OCO3)cn2cc(-c3ccc(Br)cc3)nc12 4678656 IVKLMXSUYNIVNR-UHFFFAOYSA-N 396.244 4.498 0 40 GIAB CN(C)c1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1 5349147 JRHZQVQQGYPIRZ-UHFFFAOYSA-N 385.880 4.151 0 40 GIAB O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)Nc1cccc(Cl)c1 5399928 XZLKWASSZYDJIA-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1cccc(F)c1)CCCS3 5452195 NRIYXKYRTOIFEV-UHFFFAOYSA-N 395.459 4.043 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccn2)N1Cc1ccco1 5516359 FBQJKUDAPMQHFE-GOSISDBHSA-N 392.798 4.180 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2cccc(F)c2)cc1 6679279 ZVFKMGMRZHQTPN-ORAYPTAESA-N 397.475 4.492 0 40 GIAB O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1ccc(F)cc1Cl 6948008 ATNBYXURZOTMBE-UHFFFAOYSA-N 391.855 4.380 0 40 GIAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Br 7055987 NJWJDGHAXMVQCI-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB COc1ccc(NC(=O)CN(C)Cc2ncc(-c3ccc(Cl)cc3)o2)cc1 7703016 QNGYKUMXCUHSQA-UHFFFAOYSA-N 385.851 4.074 0 40 GIAB C[C@H](NC(=O)CCc1nc2ccccc2[nH]c1=O)c1ccc(-c2ccccc2)cc1 7980158 WYBSXHXLYTYMPC-KRWDZBQOSA-N 397.478 4.400 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(OC)ccc2OC)c2ccccc2)cc1 7989331 SYIBKYWIXGVQPD-JOCHJYFZSA-N 377.440 4.232 0 40 GIAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 8261370 KEEXJOUTWAAFLF-WMZOPIPTSA-N 391.540 4.454 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCC(=O)C3)n2-c2ccccc2F)cc1 8710506 BEPCWKZRMIUWAY-MRXNPFEDSA-N 383.448 4.296 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2CCC(C)C 9164890 AAVFIRGBMJPNJG-UHFFFAOYSA-N 380.488 4.338 0 40 GIAB CCOc1ccc(OCC)c(NCC(=O)Nc2ccccc2Br)c1 9339086 SYEYCWRTAZFJIV-UHFFFAOYSA-N 393.281 4.297 0 40 GIAB COc1ccc2cc(CSc3nnc4nc(C)cc(C)n34)c(Cl)nc2c1 9494958 DBPVOTUIWNHADI-UHFFFAOYSA-N 385.880 4.244 0 40 GIAB O=c1[nH]c(SCc2cccc(F)c2)nc2c1cnn2-c1cccc(Cl)c1 9521350 UOKVDSYQCQTNLE-UHFFFAOYSA-N 386.839 4.194 0 40 GIAB CCOc1ccc(OC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 10213174 IYLYHRWTPHOFSZ-MRXNPFEDSA-N 387.863 4.197 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(-c2nccs2)cc1 10448345 QTWSCXJNLANFCS-UHFFFAOYSA-N 386.860 4.416 0 40 GIAB Fc1ccccc1-c1nn2c(-c3cccc(Br)c3)nnc2s1 11279393 DVMTUIMKDNIZPG-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB CCCCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccccc1C(=O)O 11613998 HZLDLMNDTDSAPQ-UHFFFAOYSA-N 391.489 4.371 0 40 GIAB CCOc1cc(C(=O)OCc2cc(C(C)=O)ccc2OC)ccc1OC(F)F 11824367 PFEYBEGZKNWUGX-UHFFFAOYSA-N 394.370 4.255 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2)cc1 12062750 ZSEYZGDBGSKTIN-UHFFFAOYSA-N 387.823 4.196 0 40 GIAB Cc1cc2nc(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)n2n1 12186709 BKMJTNWINSPQBF-UHFFFAOYSA-N 394.422 4.138 0 40 GIAB CCc1cccc2cc3c(nc12)OC(=O)N(CCc1ccc2c(c1)OCO2)C3 12276681 GAWWUDIFBONIPT-UHFFFAOYSA-N 376.412 4.083 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1 12616160 IMIJDHPTTJLCKD-UHFFFAOYSA-N 386.499 4.021 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)COc1ccc(Cl)cc1 12979743 LEFVCWXJXKADAM-SFHVURJKSA-N 397.858 4.411 0 40 GIAB Clc1ccc(CN(CCCN2CCOCC2)Cc2cccnc2)cc1Cl 13569039 JDAVCWKENDGKHX-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB Cc1sc2nc(-c3cccnc3)nc(N[C@@H](C(N)=O)c3ccccc3)c2c1C 13986585 WTKYPKOJYSDORI-QGZVFWFLSA-N 389.484 4.009 0 40 GIAB CC(=O)c1cccc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)c1 14137656 NDVFEKGLFJBBOS-UHFFFAOYSA-N 375.472 4.189 0 40 GIAB O=C(Cn1c(SC(F)F)nc2ccccc21)NCCSc1ccccc1 15137014 BTYRGUPTXVNCMX-UHFFFAOYSA-N 393.484 4.260 0 40 GIAB COc1ccc(CC(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)cc1OC 15637365 INPRAGHXDFOTCK-UHFFFAOYSA-N 398.484 4.326 0 40 GIAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 19081871 KRKFTHKVXUPRMG-NQIIRXRSSA-N 383.511 4.336 0 40 GIAB CC[C@@H]1c2ccc(C)n2CCN1C(=O)CCCc1nc(-c2ccccc2)no1 19500984 YHAWLKLDBRZIQT-GOSISDBHSA-N 378.476 4.163 0 40 GIAB COc1ccccc1NC(=O)c1cc([C@@H]2CCCN(Cc3ccccc3)C2)no1 19571309 DKXBIHGWZFCPGQ-GOSISDBHSA-N 391.471 4.315 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1Br 20012076 ZNGPXYXRLWCSLT-UHFFFAOYSA-N 392.249 4.275 0 40 GIAB O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccc(F)c(Cl)c2)o1 20140395 VFYFUTXOXPWMEJ-UHFFFAOYSA-N 375.739 4.395 0 40 GIAB Cc1ccc(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1O 22831562 WENOLFKLIVUGJZ-UHFFFAOYSA-N 387.435 4.321 0 40 GIAB CC[C@H](NC(=O)CNc1ccc(F)c(NC(C)=O)c1)c1ccc(Cl)cc1 24368269 JIGAICIOPINFCF-KRWDZBQOSA-N 377.847 4.117 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1Cc1ccccc1)n1cc(Br)cn1 28224127 ZJVVOZIJILYWSF-AWEZNQCLSA-N 384.277 4.436 0 40 GIAB CCCn1c(NC(=O)[C@H](C)n2nc(C(F)(F)F)cc2C)nc2ccccc21 28235167 FQGCVKFBCCCUEZ-LBPRGKRZSA-N 379.386 4.170 0 40 GIAB C[C@H](NC(=O)c1ccc(-n2cc(Br)cn2)cc1)c1cccs1 28427301 OKQSMLPCHLOBHY-NSHDSACASA-N 376.279 4.187 0 40 GIAB O=C(CSc1ccc(F)c(F)c1)Nc1nc2cc3c(cc2s1)OCCO3 29888965 RPNIMVJVEWKIAD-UHFFFAOYSA-N 394.424 4.077 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)cc1OC 30751777 JEKDBJCVCONXMV-QGZVFWFLSA-N 382.504 4.181 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1 32401789 CTJWKNKBUUVODX-NEPJUHHUSA-N 387.530 4.176 0 40 GIAB CCOc1cccc2cc([C@@H](C)NC(=O)c3cccc(N4CCCC4=O)c3)oc12 32744963 JCFQQYRAGQUFSX-OAHLLOKOSA-N 392.455 4.449 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Nc2ccccc2)cc1 32857901 NMYVMHXCBORBDE-UHFFFAOYSA-N 384.439 4.169 0 40 GIAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3cn4c(C)cccc4n3)cc2)n1 36811307 GDLVGFFDQMRAJB-UHFFFAOYSA-N 389.484 4.453 0 40 GIAB C[C@@H]1CC(=O)c2c(OCC(=O)N(C)Cc3nc4ccccc4s3)ccc(F)c21 40068622 KOKAARDKPDBNDM-GFCCVEGCSA-N 398.459 4.163 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2cccc(-c3nccs3)c2)cc1 40157237 FHYFTKMGLLYLEZ-UHFFFAOYSA-N 383.473 4.361 0 40 GIAB Cc1nnc([C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)o1 48186683 IGYPNOJJQJNKAD-MNOVXSKESA-N 392.916 4.088 0 40 GIAB CC(=O)Nc1cccc(-n2cnnc2SCCCc2nc3ccccc3o2)c1 48356198 SAIRQULOHZJPNC-UHFFFAOYSA-N 393.472 4.092 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)N(C)Cc1cccc(Cl)c1Cl 57767016 ZMGUHEFWGIBFNL-UHFFFAOYSA-N 386.300 4.059 0 40 GIAB COc1ccc([C@H](Cc2ccc(F)cc2)NC(=O)NCc2nc(C)cs2)cc1 58201692 QSJWNVGXLPNAIY-IBGZPJMESA-N 399.491 4.382 0 40 GIAB CCC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1 65203151 RFEHDYSSXYHOST-LJQANCHMSA-N 392.455 4.466 0 40 GIAB CNc1nc2c(s1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 66091348 UDNWALFWOBTWJY-OAHLLOKOSA-N 395.484 4.247 0 40 GIAB COc1cc(NC(=O)CN(c2ccccc2)C2CCCCC2)cc(OC)c1OC 72318945 ANUAZFDYYBQNDD-UHFFFAOYSA-N 398.503 4.490 0 40 GIAB CCc1nnc(Nc2cncc([C@@H]3CCCN3Cc3cccc(C)c3)n2)s1 72376317 QJBIRERNUMAXPL-KRWDZBQOSA-N 380.521 4.280 0 40 GIAB Clc1ccccc1OCCc1cc([C@@H]2CCN(Cc3ccccn3)C2)n[nH]1 72378129 XKTBJQHJCVJQJB-MRXNPFEDSA-N 382.895 4.069 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N(CC(F)(F)F)C1CCCC1 79017694 LSQKTBZQWCAPRL-UHFFFAOYSA-N 375.334 4.201 0 40 GIAB O=C(CCCn1ccc2cc(Cl)ccc21)Nc1ccc2c(c1)NC(=O)CO2 89807385 UIPUMOAEVDCSEN-UHFFFAOYSA-N 383.835 4.045 0 40 GIAB COc1ccc(SCC2CCN(S(=O)(=O)C3CCCCC3)CC2)cc1 90608302 SMWRAQQOOCYDII-UHFFFAOYSA-N 383.579 4.162 0 40 GIAB CN(C)c1ccc([C@H](O)CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 90611810 LTDJHDHNDPIOKK-HXUWFJFHSA-N 386.923 4.068 0 40 GIAB CC1CCN(C[C@H]2CCCN(Cc3noc(-c4cccc(Cl)c4)n3)C2)CC1 95964874 GJAXVKUNLXYGDK-QGZVFWFLSA-N 388.943 4.334 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3)CO2)C1 96073638 WVPNSFMSDLDCEX-OFNKIYASSA-N 376.456 4.011 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222615976 UIRGTFDBDOPFGH-KRWDZBQOSA-N 398.522 4.219 0 40 GIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccc(OC)cc1 223442307 UZPSHGPWRXWAGS-RTWAWAEBSA-N 392.528 4.084 0 40 GIAB CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 223741198 QYJFKYNRKFMXGZ-UHFFFAOYSA-N 377.506 4.038 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223748537 MOXDYUONJCWKJE-IBGZPJMESA-N 378.516 4.014 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223921641 QTGRPJDKJBLPSM-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225132195 CXENIQVTQUCCHO-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1 225147893 UEGDGSWRWUEWAQ-UHFFFAOYSA-N 394.543 4.167 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225157557 BDYAJOCLASSUQA-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB COc1ccc(CCNC(=O)CCc2c(Cl)cccc2Cl)cc1OC 225346707 WEBDKDYQJFNALN-UHFFFAOYSA-N 382.287 4.302 0 40 GIAB CCOc1cccc(CNC(=S)Nc2cc(C(=O)OC)ccc2Cl)c1 225439805 ZVSKJJQTLQXECM-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB O=C(CCc1cc(Br)cs1)c1ccc(N2CCOCC2)cc1 228920504 NGQYTRRHMDEBFA-UHFFFAOYSA-N 380.307 4.163 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257212657 CEJKJWXPKMVXPH-QGZVFWFLSA-N 381.863 4.334 0 40 GIAB Cc1nccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)n1 257276221 NSWBGZVRWDIOBN-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB CC(C)n1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccoc2)CC1 306125223 CJUUGEBBJCJJTA-UHFFFAOYSA-N 377.444 4.248 0 40 GIAB Cc1ccc(-c2ccc3c([C@@H]4CN(Cc5ccsc5)CCO4)nnn3c2)cc1 306138384 RWEYPYXRNMHEIT-NRFANRHFSA-N 390.512 4.340 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc4ccccc4c3)o2)cc1 408713895 CDBRTBVKDZFYQX-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB COc1ccc(CSCC(=O)NCCSc2ccc(Cl)cc2)cc1 408730608 RWANXOYIJZDGBD-UHFFFAOYSA-N 381.950 4.490 0 40 GIAB Cc1nnc(CNc2ccccc2CN(C)C(=O)c2cc3ccccc3o2)s1 565966696 BEMMCKXMFCFLML-UHFFFAOYSA-N 392.484 4.477 0 40 GIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc4nc[nH]c4c3)CC2)c1 585274461 XSXIWZHUEYAIBA-QFIPXVFZSA-N 399.922 4.321 0 40 GIAB Cc1ccc(NC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(Cl)c1C 646433530 GBTHVSHEQOEIMX-UHFFFAOYSA-N 393.896 4.141 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CNC(=O)Nc1c(F)cc(C)cc1Cl 685939093 VCSWUSPPGJUOQU-SCLBCKFNSA-N 394.878 4.293 0 40 GIAB Cn1nc(C(F)(F)F)c2cc(C(=O)OCc3cnc(C(C)(C)C)s3)cnc21 1586198551 LFNXZYSFTWQEFK-UHFFFAOYSA-N 398.410 4.098 0 40 GIAB O=C(Nc1ncccc1OCc1ccncc1)c1ccc(N2CCCC2)c(F)c1 1615578967 YEMNHRHNWALMCT-UHFFFAOYSA-N 392.434 4.047 0 40 GIAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCC(C)C)c(=O)[nH]c2c1 883238 JLDWGSWSHAKORB-UHFFFAOYSA-N 393.556 4.369 0 40 GIAB COc1ccc(Oc2coc3cc(O[C@H](C)C(=O)OC(C)C)ccc3c2=O)cc1 942570 RVFYNLOAEFVUEP-CQSZACIVSA-N 398.411 4.313 0 40 GIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2 1002467 XOCURWWOHFBIKK-UHFFFAOYSA-N 397.434 4.198 0 40 GIAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCc3ccccc32)o1 1016849 BFUGJRSPGPPUMY-QFIPXVFZSA-N 385.467 4.328 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C)cc4)C3)n2)c1 1362535 VMSFNSREGCCRFO-GOSISDBHSA-N 377.444 4.073 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 1370541 WBLGZPMRYZRKJF-SFTDATJTSA-N 385.552 4.213 0 40 GIAB CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1 2409605 KKKYBMJDOTXWNS-UHFFFAOYSA-N 396.395 4.323 0 40 GIAB biogenic O=C(CC1CCCCC1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2 2456740 DSJZJYDUTNNFOV-SANMLTNESA-N 391.924 4.197 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2629702 JFDNCUBWOABZKP-UHFFFAOYSA-N 398.447 4.248 0 40 GIAB CCOc1ccc(-n2c(CSc3ncccn3)nnc2SC(C)C)cc1 2706119 BUDYBEGSERESJE-UHFFFAOYSA-N 387.534 4.249 0 40 GIAB Cc1sc2ncn3nc(-c4c(Cl)c(C(F)(F)F)nn4C)nc3c2c1C 2788859 WVNHMJQTQGBLJP-UHFFFAOYSA-N 386.790 4.029 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@@H](C)O[C@H](C)C3)cccc2c1=O 3415835 GJTBQDYNKOQTIJ-HUUCEWRRSA-N 377.440 4.018 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc3ccccc3o2)N2CCCCC2)cc1 3417583 VESPHOAVJYZIDP-FQEVSTJZSA-N 378.472 4.398 0 40 GIAB CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccc(Cl)cc1 3498989 CAZNOYKPRARHFI-UHFFFAOYSA-N 386.908 4.374 0 40 GIAB COc1ccccc1-n1c(SC)nc2sc3c(c2c1=O)CC(C)(C)OC3 4811853 FOWIVEPLKQBJPR-UHFFFAOYSA-N 388.514 4.029 0 40 GIAB CCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1C2=C(c1ccccc1)c1ccccc1 4900334 GBHURFLRLGCTSB-JZZBYWGLSA-N 376.452 4.408 0 40 GIAB Cc1cc(OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3 4986090 OYGUJLIEXIRPHU-JTDSTZFVSA-N 397.515 4.300 0 40 GIAB COc1ccc2c(COC(=O)c3cc4ccccc4cc3O)cc(=O)oc2c1 5079248 JMTGMHPSVUBUKW-UHFFFAOYSA-N 376.364 4.017 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(F)cc2)cc1 5215414 BQFDYFYCLFRASN-XPNTWCBSSA-N 383.463 4.343 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5332800 OSJNPCJLDZUNFM-GUYCJALGSA-N 388.512 4.206 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 5360802 CNNJAIIMLVLHQL-UHFFFAOYSA-N 397.740 4.031 0 40 GIAB COC(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 5403236 RFJPIPISSOUSJR-UHFFFAOYSA-N 391.423 4.070 0 40 GIAB CCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 5464133 NJRNMCFFKXXAKW-MRXNPFEDSA-N 384.451 4.386 0 40 GIAB CCCCn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O 6034792 ATJRCFGIMPVMCX-CQSZACIVSA-N 399.491 4.455 0 40 GIAB Cc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1C 6165604 IKRQWQKQBGBXDB-OFAQMXQXSA-N 394.496 4.347 0 40 GIAB COc1cc(CNc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1 6170131 DVQMDZKHJCTUBZ-UHFFFAOYSA-N 380.419 4.464 0 40 GIAB O[C@@H](COc1ccccc1F)Cn1c(Cc2ccccc2)nc2ccccc21 6383055 ZHFZAAPQNRULJI-GOSISDBHSA-N 376.431 4.206 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cc3ccccc3o2)C1=O 6647580 PDNHQRWZWLQJCK-DEOSSOPVSA-N 398.418 4.236 0 40 GIAB COc1cccc(NC(=O)[C@H](Nc2ccc3c(c2)OCO3)c2ccccc2)c1 7221151 QVQBFNHGCOSGQC-OAQYLSRUSA-N 376.412 4.216 0 40 GIAB CCc1nnc(S/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)O)o1 7342681 QSJFHWMCZSIXBM-YBEGLDIGSA-N 387.436 4.396 0 40 GIAB Cn1c(SCc2ccc(I)cc2)nc2ccccc21 7343461 UAOQMXWITJMDQG-UHFFFAOYSA-N 380.254 4.470 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCc2ccccc2C1 7763532 SBIMKJBPGCKWGK-UHFFFAOYSA-N 396.541 4.019 0 40 GIAB OC1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1 8064054 ZNHSSDSGSQHOEB-UHFFFAOYSA-N 388.496 4.381 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1N1CCOCC1 8165480 HKUPUANLRWUCHK-UHFFFAOYSA-N 392.499 4.004 0 40 GIAB CCn1c(SCCCOc2c(C=O)cccc2OC)nnc1-c1ccccc1 8731796 MAANDUXLUADHCI-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C(C)C)cc2)cc1 8916002 MPSWBJCUDYFBGI-AWEZNQCLSA-N 381.432 4.275 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1 8958985 ZUAHNMSIYVFBEP-UHFFFAOYSA-N 396.487 4.355 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[C@@H]2C)cc1 9375936 BZNTYNISXNYEHG-ZDUSSCGKSA-N 396.834 4.056 0 40 GIAB CCOc1cccc2c(C)nc(Nc3nc(-c4ccccc4C)cc(=O)[nH]3)nc12 10157418 ULQYYFFNODSLOZ-UHFFFAOYSA-N 387.443 4.139 0 40 GIAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C(N)=O)c3ccccc3)n2n1 10271125 OYJXCXWRAWKTEV-FQEVSTJZSA-N 388.496 4.332 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)CSc1nccn1-c1cccc(C)c1C 10347888 DPEYEMOHRHXKIZ-QGZVFWFLSA-N 395.528 4.467 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 10628630 PWAVFXFQXFJAHC-INIZCTEOSA-N 395.406 4.108 0 40 GIAB COc1cccc(-n2ccnc2S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1 11198969 VDIUIMNSJXXYJD-HZPDHXFCSA-N 393.512 4.339 0 40 GIAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)c(Cl)ccc3s2)on1 12422343 MYUDNFCETSDANK-LBPRGKRZSA-N 391.880 4.380 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 12758533 FUNGXKYSWWHOKL-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C1N[C@@](c2ccc(F)cc2)(C(F)(F)F)Sc2nc(-c3ccccc3)nn21 12788571 BHJIUZIYXKEKTH-MRXNPFEDSA-N 394.353 4.163 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2c(C)cc(C)cc2C)c1 12791742 KYKNXUVWJJECPD-HXUWFJFHSA-N 383.488 4.372 0 40 GIAB Cc1cccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1C 12887131 LSSCSMHKTDHOHS-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB Cc1nnc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)o1 14093551 FAGZIVMEHGYTJB-UHFFFAOYSA-N 397.529 4.157 0 40 GIAB COc1ccc([C@H](CNC(=O)N[C@@H]2CCCc3ccccc32)N2CCCC2)cc1 14123623 YLUVDRNXLYNMLD-PKTZIBPZSA-N 393.531 4.209 0 40 GIAB Cc1nc(COc2cccc(C(=O)Oc3ccc(-c4nnco4)cc3)c2)cs1 14678911 SYCCQXLEGHWHFP-UHFFFAOYSA-N 393.424 4.300 0 40 GIAB O=S(=O)(/C=C/c1ccc(Cl)cc1)NCc1ccc(CN2CCCC2)cc1 15336069 HDTMRDBVVVNZPQ-SDNWHVSQSA-N 390.936 4.026 0 40 GIAB O=C(c1nn(-c2ccccc2)c2c1CCc1occc1-2)N1CCc2ccccc21 16739551 INEHJNBHCXXOJC-UHFFFAOYSA-N 381.435 4.434 0 40 GIAB CCOC(=O)CSc1nnc(-c2csc(C)c2-c2ccc(C)cc2)n1C 17079159 CSNGMKIPTCCPIB-UHFFFAOYSA-N 387.530 4.483 0 40 GIAB O=C(NCCc1ccc2c(c1)OCCO2)N(Cc1ccco1)Cc1cccs1 17698100 YBVNCBZEGKOUCN-UHFFFAOYSA-N 398.484 4.067 0 40 GIAB Cn1c(CCC(=O)NCC(C)(C)c2ccccc2F)nc2cc(Cl)ccc21 19714208 RMGNUCAWFBDTMV-UHFFFAOYSA-N 387.886 4.392 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 20459075 YURYRBPOAWEKGR-INIZCTEOSA-N 396.487 4.164 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1 20612144 JCKWWYUDBJYCDK-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)Oc1ccc(N2CCCC2=O)cc1 21469337 YGNGKQPPNBYKGQ-UHFFFAOYSA-N 376.412 4.007 0 40 GIAB Cc1ccc2oc(C(=O)Nc3nc(-c4ccc(C)s4)ns3)cc(=O)c2c1 21806073 JUHMRDRCYUWNOX-UHFFFAOYSA-N 383.454 4.242 0 40 GIAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(Br)cc1 22705180 VVCAUDDSVGLCSQ-UHFFFAOYSA-N 395.307 4.070 0 40 GIAB Cc1ccc2nc(COc3ccc(C(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cn2c1 24969071 CMOQMKJNHPFLDF-QZTJIDSGSA-N 377.488 4.340 0 40 GIAB COc1ccc(NC(=O)c2cccc3c(C)c(C)[nH]c23)cc1N1CCCC1=O 28041355 JAFAZDUOPPKLHH-UHFFFAOYSA-N 377.444 4.172 0 40 GIAB CC[C@H](NC(=O)c1ccn(COc2ccc(F)cc2F)n1)c1ccc(C)cc1 28231346 FAOVAFWIOLCVGP-SFHVURJKSA-N 385.414 4.387 0 40 GIAB O=C(O)[C@H]1CS[C@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1 33479181 JUETZDQGZUKXFU-GDBMZVCRSA-N 384.284 4.361 0 40 GIAB O=C(CCCOc1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1 35683466 JKFCHUPKSJABFD-XBXARRHUSA-N 398.934 4.357 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 36397812 OJADMSXOHKZUAB-HOCLYGCPSA-N 380.419 4.144 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1cccc(C(F)(F)F)c1 36729415 XIQVVRLLLRBIRD-UKRRQHHQSA-N 394.393 4.028 0 40 GIAB CCOc1ccc(-c2noc(CN3CCC(C(=O)c4ccccc4)CC3)n2)cc1 40063086 YWUCXSCKFHGHGT-UHFFFAOYSA-N 391.471 4.230 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)N1CCSc2ccc(Cl)cc21 40071150 IQAPPUAVPXLJEP-UHFFFAOYSA-N 375.877 4.233 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)c2cc(-c3ccco3)on2)C1 40091128 OHKUUEBOOGSCIV-GJZGRUSLSA-N 393.443 4.305 0 40 GIAB CCc1nn2c(nnc3c(=O)n(C4CCCC4)ccc32)c1-c1ccc(Cl)cc1 40395901 HYQRQEAUMMWPOM-UHFFFAOYSA-N 393.878 4.437 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2c(C)[nH]c3ccccc23)c(OC)c1 45312471 KDZLUYSSDQRDAP-OAQYLSRUSA-N 378.472 4.400 0 40 GIAB CCc1ccc2oc(-c3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3Cl)nc2c1 45887623 SQJUNYKELTXSNT-LBPRGKRZSA-N 384.819 4.148 0 40 GIAB CCn1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1=O 47182635 NTYCROWWTBPTKS-UHFFFAOYSA-N 376.334 4.399 0 40 GIAB Cc1cc(C)n(Cc2cccc(CNC(=O)c3nc(Cl)ccc3Cl)c2)n1 47484407 KYESWAFZMKOXAO-UHFFFAOYSA-N 389.286 4.180 0 40 GIAB Cc1cc(C)n(-c2nccnc2SCC(=O)Nc2cccc(C(C)C)c2)n1 49404415 QHPCRXCXDURECI-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)N[C@@H](C)c2cccc(NC(C)=O)c2)c1 58144586 MNUHSKDBLLIJJU-AWEZNQCLSA-N 385.464 4.325 0 40 GIAB Cc1sc(NC(=O)CNC(=O)CC2CCCCC2)nc1-c1ccc(F)cc1 58218269 UJTVJMOMQKIKEK-UHFFFAOYSA-N 389.496 4.283 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)Nc1cc(Cl)c(N)c(Cl)c1 58402190 LAEOUDUCUBVPTJ-UHFFFAOYSA-N 395.315 4.427 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)N3CCc4ccccc43)n2)cc1 67257713 HOFHLBDTAUGXBB-UHFFFAOYSA-N 391.496 4.142 0 40 GIAB O=C(NC1CCCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1 67261265 DJLXLDBKLGDFGX-UHFFFAOYSA-N 395.894 4.435 0 40 GIAB Ic1cc(I)c2ccccc2c1 71256823 NMNWQMBXWXLEIM-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB CCOc1ccc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 72331501 RYUFUMJQJPAYNX-UHFFFAOYSA-N 387.476 4.211 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)C[C@@H]4C=CCC4)CC3)nc2)n1 72374296 ZNHBHQIVVPOBJG-GOSISDBHSA-N 391.519 4.294 0 40 GIAB O=C(N1CCC[C@@H](c2nnc(C(F)(F)F)o2)C1)C1(c2cccs2)CCCC1 77197834 XLLXZOXSGRDSKB-GFCCVEGCSA-N 399.438 4.368 0 40 GIAB COCc1nc(N[C@H](C)CC[S@@](C)=O)c2c(-c3ccccc3)csc2n1 78967860 CXUFWYVKLGEYEE-SRGMZFCMSA-N 389.546 4.074 0 40 GIAB CC1(C2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)OCCO1 79073735 DKPDOKYSJCOVEK-LSDHHAIUSA-N 384.303 4.099 0 40 GIAB CC(C)(C)c1ccc(C2(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2)cc1 95365116 VAFHKQGVEQCKGB-UHFFFAOYSA-N 390.527 4.000 0 40 GIAB CN(Cc1ccccc1F)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 95951163 DVUGDWKLSXVRMP-UHFFFAOYSA-N 379.313 4.167 0 40 GIAB O=C(Nc1cccs1)Nc1ccccc1Cc1nc(-c2ccncc2)no1 96102980 PKPVOGIODVJUCB-UHFFFAOYSA-N 377.429 4.428 0 40 GIAB O=C(c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1)N1CCCC1 96146547 ZDWXSPAXSIBZGZ-UHFFFAOYSA-N 385.471 4.021 0 40 GIAB CCOC(=O)CCC[C@H](C)N[C@@H]1CCN(C(C)C)[C@@H]1c1ccc(F)c(F)c1 97095727 PQKXOSUMEAPJEJ-NYSBEXSLSA-N 382.495 4.200 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@H]2CC[C@@H]1C2 102196794 BTUCOQAOMFLIKK-LYSZKAAZSA-N 388.596 4.432 0 40 GIAB O=C1/C(=C\Nc2ccccn2)c2ccccc2C(=O)N1c1ccccc1Cl 102305453 ZBDQUNXRDRPGLC-SSZFMOIBSA-N 375.815 4.375 0 40 GIAB c1ccc2c(c1)O[C@H](c1ccncc1)N1N=C(c3ccc4c(c3)OCCO4)C[C@H]21 106617401 KRURAQFPRFYHBD-AUSIDOKSSA-N 385.423 4.095 0 40 GIAB CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924801 ODVZWAWQENIRKD-OMYSZVBNSA-N 388.548 4.447 0 40 GIAB CC(C)Oc1ccc(C(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)cn1 219330537 GUBSYQSMBWGRHG-SFHVURJKSA-N 392.471 4.467 0 40 GIAB COc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1OC 219453782 GEGHOJKCCKPXBM-UHFFFAOYSA-N 390.439 4.236 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219616032 WSUXWVQTEXJTHE-QGZVFWFLSA-N 385.851 4.206 0 40 GIAB CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1 223334985 CWASNOIXUMFTMT-DEOSSOPVSA-N 386.495 4.135 0 40 GIAB COC(=O)c1ccc(NC(C)(C)C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223414117 IJMSEFWUHCEQPN-UHFFFAOYSA-N 396.896 4.138 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc2ccccc2c1 223610215 CUKQLYCNCFZFNZ-JOCHJYFZSA-N 379.456 4.201 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1cc(C)cc(C)c1C 224607618 URVWHFULKZBZJK-NRFANRHFSA-N 397.515 4.498 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224805670 FFDZSFRIRQNOAW-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C(=O)OC)c1 225840379 TZWJEUGQFAKZPS-NRFANRHFSA-N 379.497 4.430 0 40 GIAB O=S(=O)(NCc1ccnc(-c2cccs2)c1)c1ccccc1C(F)(F)F 252522992 BPHHCPTZWHSELD-UHFFFAOYSA-N 398.431 4.307 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1)C1CC1 260812512 DQENGGJDUZDQRN-BSRJHKFKSA-N 388.552 4.187 0 40 GIAB COc1cc(C(=O)[C@H](Br)CBr)c(Cl)cc1Cl 390502952 UZHRKZXJPITBKG-ZCFIWIBFSA-N 390.886 4.343 0 40 GIAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCCCC1 408560225 FKUFQONCHDUBEJ-UHFFFAOYSA-N 394.544 4.147 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1 408575715 PTYRNWAVBUPSPD-UHFFFAOYSA-N 386.517 4.049 0 40 GIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccccc1F 408614700 GNZTVQLKQFKHLG-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1 408653201 FIAXGSPNROKQLV-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(Br)o2)S1 408803090 LEGUTMZKNXIPAZ-UHFFFAOYSA-N 394.270 4.122 0 40 GIAB CCc1s/c(=N\C(=O)c2cc(OC)cc(OC)c2)n(C)c1-c1ccccc1 409206149 HWGKBNBFHWDJMU-DQRAZIAOSA-N 382.485 4.074 0 40 GIAB C[C@H](CNC(=O)c1ccccc1Oc1cccc(Br)c1)CC(=O)O 540786387 JDWVYXPRJXEUJL-LBPRGKRZSA-N 392.249 4.082 0 40 GIAB O=C(OCc1ccccc1)N1CCC[C@@](Cc2ccc(Cl)cc2)(C(=O)O)C1 575408786 XIRHRHQLBYDQAB-NRFANRHFSA-N 387.863 4.386 0 40 GIAB O=C(Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1cc(O)nc2ccc(F)cc12 606183550 DVXNLYMANSWGPM-GOSISDBHSA-N 392.390 4.060 0 40 GIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N(C)Cc2c(F)cccc2Cl)CC1=O 612743411 PMUBLZRGASJYMU-GDBMZVCRSA-N 388.870 4.047 0 40 GIAB O=C(C[C@]12CCCC[C@H]1C2(F)F)NCc1cccnc1-n1cnc2ccccc21 685939015 CCWNMGYLROMZRP-WIYYLYMNSA-N 396.441 4.252 0 40 GIAB O=C(Cc1ncc[nH]1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1135351760 NDCZUWJBJWAGTI-INIZCTEOSA-N 378.863 4.035 0 40 GIAB Cc1[nH]nc2ncc(NCc3c[nH]nc3-c3ccc(Br)cc3)cc12 1658785989 HIFXOHDDVTYOAP-UHFFFAOYSA-N 383.253 4.031 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)cc1 692419 MKYYTWUYQAJYFH-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB O=S(=O)(/C=C/c1ccc(Br)cc1)NCc1ccc(Cl)cc1 1398373 XBVWIGNHIBMICB-MDZDMXLPSA-N 386.698 4.193 0 40 GIAB CCOC(=O)C(C(=O)OCC)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 2049122 FDXKWONVLLHXRJ-GOSISDBHSA-N 375.852 4.236 0 40 GIAB COc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(Cl)cc4)c3c2)c1 2654124 JSWBETTZYWEDLH-UHFFFAOYSA-N 380.787 4.488 0 40 GIAB CCCn1cc(S(=O)(=O)CC(=O)Nc2cccc(C)c2C)c2ccccc21 2722223 ZDIMYTVXQGUXES-UHFFFAOYSA-N 384.501 4.081 0 40 GIAB Cc1cccc2sc(NC(=O)c3ccn(COc4ccc(F)cc4)n3)nc12 2788207 RREIPCNUQSKILJ-UHFFFAOYSA-N 382.420 4.229 0 40 GIAB CCCCNC(=O)c1cnn2c1N[C@@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 2799877 WFMJJDLFAVXLFY-HZPDHXFCSA-N 396.413 4.082 0 40 GIAB O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1cncc(Br)c1 3329002 AYMXYOKSWQYFEX-UHFFFAOYSA-N 388.168 4.123 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)NC(=O)NC1CCCCC1 3430839 FSFKADLZYWAVPW-CYBMUJFWSA-N 389.546 4.449 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCC(C)CC3)s2)cc1 3461580 YEPQZGUXUUXDDY-UHFFFAOYSA-N 376.551 4.195 0 40 GIAB CC1=C(C(=O)O[C@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 4066380 SHEGXKQQQJYNOU-CWRJPMGBSA-N 376.884 4.336 0 40 GIAB COc1ccc(CCNC(=O)c2csc(Nc3ccc(C)cc3)n2)cc1OC 4675602 IYSXGPLYCXVRMQ-UHFFFAOYSA-N 397.500 4.185 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1ccccc1 4734511 NSYHRPUIFGULFI-QHCPKHFHSA-N 381.435 4.352 0 40 GIAB Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)NCc2ccco2)cc1 4852280 RWQCYQWEAGOAJI-DEDYPNTBSA-N 394.858 4.329 0 40 GIAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(Cl)cc1 4895041 HYAXVTUDIPGJAT-LBPRGKRZSA-N 388.880 4.049 0 40 GIAB CSc1cccc(NC(=O)COc2ccc(I)cc2)c1 5438977 YUSPAPUTKCZJDL-UHFFFAOYSA-N 399.253 4.031 0 40 GIAB C[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 5652883 GTOVWHRMVCOWEW-LLVKDONJSA-N 397.258 4.116 0 40 GIAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OC(C)=O 6478661 HLVBHKNATQBWSP-ODLFYWEKSA-N 397.452 4.165 0 40 GIAB Cc1cc(C)cc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)o2)c1 6582452 TZQYDNJTDOXCEM-ZDUSSCGKSA-N 378.457 4.443 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1ccccc1Oc1ccccc1)c1ccccc1 6841477 GOCUIMDSTNXYCE-NRFANRHFSA-N 375.424 4.465 0 40 GIAB CSc1nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CS4)cc2s1 6847438 SDFPSPORBNIQHQ-UHFFFAOYSA-N 387.511 4.315 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1ccc(Cl)cn1 6890123 NJGXYSUZZZCVSZ-UHFFFAOYSA-N 382.803 4.323 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nncn1-c1ccccc1F)c1ccccc1 6981140 MXZCWFASPBMECL-GOSISDBHSA-N 384.480 4.108 0 40 GIAB CCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 6997378 CZZYIAPGJUVGOL-QFIPXVFZSA-N 382.504 4.051 0 40 GIAB biogenic O=C(COC(=O)CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 7396120 CUEIQQIIDKNJHT-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB COc1ccccc1-c1nnc(SCCOc2ccc(C(C)C)c(C)c2)n1N 7653711 ITQHEJCYJNSFHW-UHFFFAOYSA-N 398.532 4.270 0 40 GIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC1C2CC3CC(C2)CC1C3 7988575 YSXUAGJUVIOTGB-UHFFFAOYSA-N 398.591 4.040 0 40 GIAB CCn1c(-c2ccncc2)nn(CN2CC=C(c3ccccc3)CC2)c1=S 8105884 OYZKGLLWEXCFJD-UHFFFAOYSA-N 377.517 4.243 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 8195862 GQLUEFKTFRKKRT-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB C[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1Cl 8313353 IJOOUEYFTGIGTR-CYBMUJFWSA-N 397.858 4.191 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1n[nH]c(=O)n1C1CC1)c1ccccc1 8503805 DBBYTCWFVYWCLT-IBGZPJMESA-N 390.468 4.104 0 40 GIAB CC1(C)C[C@@]2(C[C@@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1 8665951 KTLBDBUVOUICSC-ZMZPIMSZSA-N 394.949 4.364 0 40 GIAB CCCn1nc(NC(=O)c2ccccc2OC)c2cc3cc(OC)ccc3nc21 9327905 RBWSYNZMPGHLMR-UHFFFAOYSA-N 390.443 4.264 0 40 GIAB COc1ccc(SCCCC(=O)Nc2nnc(-c3cccs3)o2)cc1 10218063 FBKKEXBPZNTJQI-UHFFFAOYSA-N 375.475 4.318 0 40 GIAB Cn1c(=O)c2c(-c3c(F)cccc3Cl)c(Nc3ccccc3)oc2n(C)c1=O 11614789 GDHQWUBCDMUNNO-UHFFFAOYSA-N 399.809 4.033 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4Cl)ccc1c23 11691623 HHYCPZVTQWUESR-UHFFFAOYSA-N 386.860 4.274 0 40 GIAB CC[C@@H](C(=O)N1CCC(c2noc(-c3cccnc3)n2)CC1)c1ccccc1 12186968 MWCPTUMOBBGNBS-LJQANCHMSA-N 376.460 4.031 0 40 GIAB CC[C@H](C(=O)N1CCC(c2noc(-c3cccnc3)n2)CC1)c1ccccc1 12186971 MWCPTUMOBBGNBS-IBGZPJMESA-N 376.460 4.031 0 40 GIAB CC1CCN(CCCNc2ncc(-c3ccccn3)c(-c3ccco3)n2)CC1 12222027 BAMCBJFOMUNGQN-UHFFFAOYSA-N 377.492 4.333 0 40 GIAB Cc1cccc(N2CCN(Cn3nc(C)n(-c4ccccc4C)c3=S)CC2)c1 12517582 UVLIRWVQOXGYRJ-UHFFFAOYSA-N 393.560 4.108 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccc(-n2cccn2)nc1 12540031 XLXIHINAGUGNKE-UHFFFAOYSA-N 395.875 4.225 0 40 GIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Cl 12762185 FSPQDNWLBPTZGF-UHFFFAOYSA-N 387.892 4.088 0 40 GIAB COc1ccc(CC(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(OC)c1 12793619 ZJZWCJMSJPDIHB-UHFFFAOYSA-N 377.843 4.230 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)CCc3c(C)noc3C)n2)cc1 12798079 AHVWBDIINXZPHY-UHFFFAOYSA-N 385.489 4.175 0 40 GIAB Cc1ccccc1CN(C)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 12814020 FYJKKHPZJDOGRA-UHFFFAOYSA-N 393.556 4.443 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C[C@H](O)CO[C@@H]1CCCc2ccccc21 14128992 JSTULRYVORSFOB-SIKLNZKXSA-N 387.495 4.111 0 40 GIAB COc1ccc([C@@H]2CCCN2Cn2nc(NC(C)C)sc2=S)c(OC)c1 14181809 WBSQMYMTGLVOLY-HNNXBMFYSA-N 394.566 4.306 0 40 GIAB Cc1ccc2c(C)c(CCC(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)oc2c1 14187492 KKHYNTRYSPWIRV-UHFFFAOYSA-N 379.500 4.427 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1 15349631 ZCUHHLOWUMDWBV-UHFFFAOYSA-N 394.496 4.178 0 40 GIAB COc1cc(CN[C@H](c2ccc(C)cc2)c2cccnc2)cc2c1OCCO2 19136781 GAYKTLAZRUCFPO-JOCHJYFZSA-N 376.456 4.049 0 40 GIAB c1ccc(COc2ccccc2CN(Cc2ccccn2)C[C@H]2CCCO2)nc1 19348714 BXEPGMRIABJDJJ-HSZRJFAPSA-N 389.499 4.237 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1cccc(OCC(C)C)c1 20142060 HIGWCOZYHZVSPE-UHFFFAOYSA-N 377.824 4.334 0 40 GIAB CCn1ncc2c(C(=O)OCc3c(C)noc3C)cc(-c3ccccc3)nc21 21632443 PJXFDKKHPXQRFS-UHFFFAOYSA-N 376.416 4.080 0 40 GIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cc3ccc(F)cc3s2)cc1 21640785 AARXRQNOMGMKQV-IBGZPJMESA-N 398.503 4.152 0 40 GIAB COc1cc2ccccc2cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22530168 NNCSWEIOJLMLER-JXMROGBWSA-N 386.495 4.320 0 40 GIAB COc1ccc(-c2nc(COC(=O)c3cc(=O)c4cc(C)ccc4o3)co2)cc1 22848203 JCCSTJYGBJDKFP-UHFFFAOYSA-N 391.379 4.122 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](c1ccccc1)N1CCOCC1 25427085 YSPKFYGUBXRBPV-QGZVFWFLSA-N 398.812 4.371 0 40 GIAB COc1c(S(=O)(=O)n2cnc3cc(C)c(C)cc32)ccc(Cl)c1Cl 31904025 GEHLDQVPYXHBNE-UHFFFAOYSA-N 385.272 4.206 0 40 GIAB O=C(NCCSc1ccccc1)C1(c2ccc3c(c2)OCCO3)CCCC1 32413275 VNHXOTRPAUDNJR-UHFFFAOYSA-N 383.513 4.178 0 40 GIAB O=C1CC[C@]2(C(=O)OCc3c(F)cccc3Cl)Sc3ccccc3N12 32738662 WPKGWWFYDMRICO-GOSISDBHSA-N 377.824 4.151 0 40 GIAB O=C(c1ccc(Cl)cc1)C1CCN(C(=S)NCCc2ccccc2)CC1 35311524 HNGBCEDBGXARHK-UHFFFAOYSA-N 386.948 4.352 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(Cc2ccco2)CC1 40103330 RKVDCAYKASDKPQ-UHFFFAOYSA-N 375.900 4.408 0 40 GIAB Cc1ccc(CNC(=O)C2CCN(C(=O)C[C@H](C)c3ccccc3)CC2)cc1F 40113996 QMMKJKKUVWJEBB-SFHVURJKSA-N 396.506 4.183 0 40 GIAB CSc1ccc(CN(C)C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1 40159562 UHSBFWSZCBHNNO-IBGZPJMESA-N 385.533 4.213 0 40 GIAB N=C1NC(=O)/C(=C\c2cccc(OCCCOc3ccccc3Cl)c2)S1 41077988 IAZHOHMDJAGFSO-SFQUDFHCSA-N 388.876 4.327 0 40 GIAB C[C@@H](CNC(=O)c1cc(-c2ccc(F)c(F)c2)on1)Oc1ccc(Cl)cc1 41155658 RQAHXUXEXPLZQR-NSHDSACASA-N 392.789 4.471 0 40 GIAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccc(F)cc2)cc1 44087047 JJMJUKBJGNVSOX-UHFFFAOYSA-N 399.491 4.304 0 40 GIAB C[C@@H](NC(=O)N(C)[C@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2 46975029 LETSASHUWCVSLM-ZIAGYGMSSA-N 393.443 4.227 0 40 GIAB Fc1ccc(Br)cc1CN1CC(c2nc(-c3cccs3)no2)C1 49484407 XLFVHYPZIJHOTD-UHFFFAOYSA-N 394.269 4.299 0 40 GIAB O=c1c(Cl)c(Cl)cnn1-c1ccc(NCCc2ccco2)c(Cl)c1 51282755 ZPSSLAHCLLAZST-UHFFFAOYSA-N 384.650 4.440 0 40 GIAB COc1cccc(CN2COc3c(cc4c5c(c(=O)oc4c3C)CCCC5)C2)c1 55393762 JRXROJNMRSZJHW-UHFFFAOYSA-N 391.467 4.341 0 40 GIAB Cc1ccc([C@H](CNC(=O)Nc2ccc(C)cc2Br)N(C)C)cc1 58055167 ZQIYTIGXHDILIX-SFHVURJKSA-N 390.325 4.490 0 40 GIAB COCc1nnc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)s1 61720701 WFSNRFQYDICEFX-UHFFFAOYSA-N 380.882 4.022 0 40 GIAB Cc1cc(C)n(CC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)n1 62130762 XVAJPCNSNHFNPB-UHFFFAOYSA-N 385.577 4.482 0 40 GIAB O=C(CCSc1ccccc1)NCC1CCN(c2nc3ccccc3o2)CC1 70932210 XBJFVIHFOKLHEB-UHFFFAOYSA-N 395.528 4.343 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCn1cnc2sccc2c1=O 71844305 YYNHFJYCSDWMGO-PKOBYXMFSA-N 395.528 4.033 0 40 GIAB O=C(c1ccc(Br)s1)N1CCC[C@@H]([C@@H](O)c2ccc(F)cc2)C1 72324257 BZXABNJXANNXJY-WBMJQRKESA-N 398.297 4.236 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2ccccc2F)C1 72358478 YKGUZKLDAJIUSM-INIZCTEOSA-N 379.410 4.442 0 40 GIAB C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 77291622 QKOOLWUCVWTWAH-PAAGIEGKSA-N 398.565 4.134 0 40 GIAB in-vitro COc1cccc(-c2c[nH]c([C@H]3CCCN3C(=O)CCOc3ccccc3)n2)c1 83973776 IAVZPRKFSUYJLS-OAQYLSRUSA-N 391.471 4.218 0 40 GIAB O=C1CCCc2cc(C(=O)N3CCn4cccc4[C@H]3c3ccccc3)ccc2N1 84525629 AXRJDRPMXHOCCH-HSZRJFAPSA-N 385.467 4.008 0 40 GIAB O=C(NC[C@H](O)c1ccc(Cl)cc1Cl)c1cc(F)cc2cccnc12 95453463 WFXWYTZZSFGTQV-INIZCTEOSA-N 379.218 4.144 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)n2)c1 95482250 JBDPVLJOEIMNJC-MRXNPFEDSA-N 393.487 4.426 0 40 GIAB O=C(c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1)N1CCCO1 96037902 DJIZYPWMANXRCM-UHFFFAOYSA-N 377.425 4.396 0 40 GIAB CCOCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(OCC)ccc21 100873719 WZQAYRRMHGETGG-MRCUWXFGSA-N 376.522 4.146 0 40 GIAB CS(=O)(=O)c1cccc(NCc2nc(-c3c(F)cccc3F)cs2)c1 127321090 RXCPYOJMJXLVSQ-UHFFFAOYSA-N 380.441 4.104 0 40 GIAB C[Si](C)(C)CCOCn1c(C=O)nc(-c2ccccc2)c1Br 217820001 FQZMZGWHSWQXMH-UHFFFAOYSA-N 381.346 4.437 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1cc(C)cc(C)c1C)CC(C)(C)O2 218969482 BEUNHAPPLKDNHY-LJQANCHMSA-N 383.488 4.418 0 40 GIAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)N=C2S[C@@H](C)CN21 222599795 RBQBGYKQJXGKIV-JHVJFLLYSA-N 390.512 4.470 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 222640740 IDTFUHNNVIZZHP-QFIPXVFZSA-N 398.522 4.317 0 40 GIAB CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(OC)c1 222712474 HNEGQMSEOCVBIY-KRWDZBQOSA-N 377.481 4.344 0 40 GIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223524763 PWZJIAHZGVNVJS-VQTJNVASSA-N 377.517 4.032 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)[nH]1 223885203 GJUKDBXWUDQHOK-RTWAWAEBSA-N 391.544 4.270 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2C)cc1 224009518 KVIVICBZSUIFKS-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(N2CCOCC2)on1 224080428 VKYZGRAOFBQGEF-UHFFFAOYSA-N 399.834 4.209 0 40 GIAB COc1ccc(CNC(=O)c2ccc(OC)c(COc3ccccc3)c2)cc1 224083956 UAVFAQDILVTJTI-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 224140502 NGTZGBBMKMYUCG-QGZVFWFLSA-N 399.472 4.018 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224775711 RTBRZKJUGXUZAH-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB O=C(O)C[C@@H](NC(=S)Nc1ccc2sncc2c1)c1cccc(Cl)c1 225215125 XNHNILTVBLJVCU-CQSZACIVSA-N 391.905 4.452 0 40 GIAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@H]1COc2ccccc2O1 225279566 FRALHJPPHRFHIZ-OALUTQOASA-N 383.488 4.098 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)Cc2cccc(Br)c2)cc1C 225623284 QMNIKIWKHZFUQI-OAHLLOKOSA-N 376.294 4.192 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)c1c(F)cccc1Cl 244955842 GBYYXDLNVHAMCG-QGZVFWFLSA-N 381.881 4.268 0 40 GIAB COc1cccc(-c2ccc(C(=O)N[C@@H](Cn3nccn3)c3ccccc3)cc2)c1 253401689 NKWCVIRONVHEDI-QHCPKHFHSA-N 398.466 4.125 0 40 GIAB CCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)cc1OC 257240455 HTOGRKQLBZPWCZ-ABZCRWFKSA-N 387.520 4.112 0 40 GIAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OC(F)F 257280422 OKUFJQCUKOGCOV-QPNURLTJSA-N 397.462 4.458 0 40 GIAB CCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(C)=O)ccc1OC 257312105 UMOCKJJNUATKOI-KKLOIMHHSA-N 387.520 4.112 0 40 GIAB Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)F)c(Cl)c1 408563884 RPJOOTYIXQBMBP-QGZVFWFLSA-N 382.769 4.150 0 40 GIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C)c1 408619753 HFFHNQNTUCGTLD-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB O=C1N/C(=C/c2ccccc2Br)C(=O)N1c1cccc(Cl)c1 409094511 DLPCVPLRNUDTNO-RIYZIHGNSA-N 377.625 4.200 0 40 GIAB Cc1cccc(N2C[C@@H](c3nc(-c4cnc5ccccc5c4)no3)CC2=O)c1C 546415351 OFGYDVHBTIHODV-SFHVURJKSA-N 384.439 4.422 0 40 GIAB Cc1sc(C2(NC(=O)c3csc(O)n3)CCC2)nc1-c1ccccc1F 573312363 AQHKKQBXBJIVEW-UHFFFAOYSA-N 389.477 4.229 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NCc2cc3n(n2)CCCC3)cc1Cl 650113247 AWKVOWBFWNNGJI-HNNXBMFYSA-N 386.927 4.500 0 40 GIAB COc1cc(NC(=O)NC[C@@H]2CCN(C(C)(C)C)C2)c(C2CC2)cc1Cl 667304177 NABKELDRYUYPOP-ZDUSSCGKSA-N 379.932 4.468 0 40 GIAB O=C(c1ccc(-c2cnco2)cc1)N1CCC[C@@H](Cn2cnc3ccccc32)C1 681285346 MDKVUONHRRWQRE-QGZVFWFLSA-N 386.455 4.244 0 40 GIAB Cc1cnccc1OCC1CCN(C(=O)c2cccc(Br)c2)CC1 1889179511 ADZZYJHJLFMHHX-UHFFFAOYSA-N 389.293 4.084 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2F)NC(=S)N1 676632 QWYXLORWTUBGSV-QGZVFWFLSA-N 389.883 4.219 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Br)cc1)OC(=O)C2 718927 QRBIRCUOWBLVAA-LJQANCHMSA-N 391.261 4.435 0 40 GIAB biogenic COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 894539 JTNKBADCKDMOCB-BBITVKMKSA-N 381.431 4.092 0 40 GIAB biogenic CCOC(=O)c1nc(Nc2ccc(C(=O)OCC(C)C)cc2)c2ccccc2n1 956526 OMJVXDDHDLDQGB-UHFFFAOYSA-N 393.443 4.363 0 40 GIAB COC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3260268 OBESJLCXGFDYHB-UHFFFAOYSA-N 398.875 4.334 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3281706 HEIJLXBUXOLWKK-JXMROGBWSA-N 381.762 4.137 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1 3427302 AYJQXQYDYOQGEV-UHFFFAOYSA-N 393.508 4.390 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(Cl)cc1 3515509 JSIDRKBJDFKCQA-UHFFFAOYSA-N 388.880 4.209 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2c(C)cccc2C(C)C)c1 3592068 YVEHDBTZIDBGMM-UHFFFAOYSA-N 388.533 4.401 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1C 3911898 AJVCHDUBUKOYLW-UHFFFAOYSA-N 376.500 4.415 0 40 GIAB O=C(/C=C/C(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1 4610487 XKIJKNQELWNVLP-WUKNDPDISA-N 385.419 4.334 0 40 GIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nc2c(C)cccc2s1 4815790 STSCBFMVRYUJQN-UHFFFAOYSA-N 389.864 4.477 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)cc1 4993624 KUAUXNWLPJUFAF-UHFFFAOYSA-N 393.424 4.375 0 40 GIAB COc1ccccc1OCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 4997999 CNVSPXBJRKEMEC-UHFFFAOYSA-N 388.514 4.043 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cccn(Cc2ccc(Cl)cc2)c1=O 5269422 MTBSQBUPJUBEEO-UHFFFAOYSA-N 395.871 4.412 0 40 GIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 5715004 KFVIHZBPRXJBAN-MRXNPFEDSA-N 390.480 4.031 0 40 GIAB COc1cc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 5743634 IMKVLEFKSDLMOI-UHFFFAOYSA-N 390.745 4.032 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1OC 6035690 OPBHTMUPILWEJC-UHFFFAOYSA-N 399.472 4.101 0 40 GIAB CNC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 6140591 IFMSIOLZSXRZJT-UHFFFAOYSA-N 394.544 4.365 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(OCCC(C)C)cc3)CC2=O)cc1 6325902 DTJDLXBMMXODEM-KRWDZBQOSA-N 396.487 4.112 0 40 GIAB Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2c3ccccc3ccc21 6422892 AMRDEXJZHBFMFG-FCQUAONHSA-N 386.432 4.241 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 6509550 FTUXMDCFPXNSFE-UHFFFAOYSA-N 394.500 4.178 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(Cn1ccnc1)n2CC(C)C 6665204 QDXAALLDCMMDEN-UHFFFAOYSA-N 387.487 4.498 0 40 GIAB CCOc1cc2c(cc1CN[C@H](C)c1ccc(-n3ccnc3)cc1)O[C@H](C)C2 7984344 ITQOEDQDJZSWPF-IAGOWNOFSA-N 377.488 4.445 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C[C@H]1Oc2ccccc2NC1=O 8032177 CUMWXLDXUHXJCN-OAQYLSRUSA-N 394.515 4.049 0 40 GIAB Cc1ccccc1CSCC(=O)Nc1ccc(Br)cc1C(=O)O 8186050 HTLUXDOKLCXUOY-UHFFFAOYSA-N 394.290 4.328 0 40 GIAB CCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cn1 8714754 BHVNIXFPTBZLPS-UHFFFAOYSA-N 375.277 4.286 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)c(OC)c1 8941404 AKDGWPMBPLLAQY-UHFFFAOYSA-N 387.435 4.187 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2ccc(Cl)cc2)N2CCCCC2)cc1 8986015 OCFBFJCVOCDJKM-NRFANRHFSA-N 386.923 4.235 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1nnc(CSc2ccccc2)s1 9095386 YERKNGIVMXMYOF-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB CCCCNC(=O)c1ccc(NNc2ccc(C(=O)NCCCC)cc2)cc1 9231384 HIRVZBMXGJTBPJ-UHFFFAOYSA-N 382.508 4.185 0 40 GIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)N[C@@H](C)CCCC(C)C 9460097 YBACCDWFTBBZKP-KRWDZBQOSA-N 386.540 4.450 0 40 GIAB Cc1ccc(NC(=O)Cn2nc3c4c(cccc4c2=O)-c2ccccc2-3)cc1C 10233273 OGWNFIJZYIAFGD-UHFFFAOYSA-N 381.435 4.299 0 40 GIAB CCCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C 10355517 ZTVNIBURCJEKRU-KRWDZBQOSA-N 388.855 4.025 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 12062743 XNBBHRLTOSUVFX-ZDUSSCGKSA-N 385.395 4.071 0 40 GIAB CCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CN[C@H](C)c3ccccc3)ccc21 12421902 XSSCDLYTAFULIO-UZLBHIALSA-N 394.515 4.263 0 40 GIAB CC(C)CCOc1ccc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)cc1 13552478 FJBJLUTWTMQNSN-UHFFFAOYSA-N 394.500 4.213 0 40 GIAB O=C1c2ccccc2C(=O)N1CN1CCc2sccc2[C@@H]1c1cccs1 14181817 WHPSGAPUQHVXPZ-GOSISDBHSA-N 380.494 4.011 0 40 GIAB CCCc1n[nH]c(=S)n1CC(=O)Nc1nc2c(ccc3ccccc32)s1 14200445 PCRKFUSRGMHERR-UHFFFAOYSA-N 383.502 4.295 0 40 GIAB CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16750446 JMEQEOZVMUDIQM-LAUBAEHRSA-N 389.451 4.080 0 40 GIAB Cc1ncsc1-c1nnc([C@H]2CCCN(Cc3ccc4ccccc4n3)C2)o1 19562792 WQYFEXMOGTXLQR-INIZCTEOSA-N 391.500 4.429 0 40 GIAB Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)c(CN2CCCC2)o1 19567809 JNEMSPDOJOJPBK-INIZCTEOSA-N 377.488 4.425 0 40 GIAB Cc1cc([C@@H](O)CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)c(C)s1 19567835 ZPBVWWLJPIATIQ-SFHVURJKSA-N 399.478 4.401 0 40 GIAB COC(C)(C)C(=O)N1CCC[C@@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1 19690193 DQNBEWQUSZPIKY-GOSISDBHSA-N 386.923 4.457 0 40 GIAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)CCc2ccccc2)N1Cc1ccccc1 19713798 UMPUHJBXQCSARS-PKTZIBPZSA-N 390.527 4.192 0 40 GIAB CNc1cc(CN(C)Cc2ccc(-c3ccccc3)cc2)nc([C@H]2CCCN2)n1 19759814 TZJWMVIPVWSXTI-JOCHJYFZSA-N 387.531 4.242 0 40 GIAB Cc1noc(CSc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)n1 22522502 RDZUNWJYXVQNAX-UHFFFAOYSA-N 383.517 4.369 0 40 GIAB O=C(CSCc1ccccc1)OCc1cc(-c2ccc3c(c2)OCO3)on1 22769101 SJZPHVVJEJZXHA-UHFFFAOYSA-N 383.425 4.047 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1 25553240 VVUKADDGEGEZIG-UHFFFAOYSA-N 396.450 4.185 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2cnn3c(C)cc(C)nc23)cc1 32461032 NNBHVFHOXYRWGX-HXUWFJFHSA-N 378.476 4.112 0 40 GIAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 32720243 KJCZTFIECBRWTI-GFCCVEGCSA-N 396.365 4.186 0 40 GIAB CCc1cc2oc(=O)cc(CN(C)Cc3ccc4c(c3)OCO4)c2cc1Cl 32738521 FOEXQGWBHPKMGI-UHFFFAOYSA-N 385.847 4.370 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1 32862969 NHBMUXITUAYFTN-JKSUJKDBSA-N 394.475 4.011 0 40 GIAB Brc1cccc2c(NC[C@@H](c3ccco3)N3CCCC3)ncnc12 32937627 HIPFZAFZAJWNSI-HNNXBMFYSA-N 387.281 4.234 0 40 GIAB CN(CCCNC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccccc1 32986250 JJBYSSVFOUFHGP-UHFFFAOYSA-N 382.435 4.254 0 40 GIAB O=C(Nc1nccs1)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1 36357034 QVCIIIPXBURDHL-UHFFFAOYSA-N 397.239 4.234 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)o1 36674676 HNGOLMGLLZJPCC-UHFFFAOYSA-N 389.455 4.395 0 40 GIAB CCOC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2)C1 45887110 MKRNTPWCMIOKMD-ZDUSSCGKSA-N 384.819 4.064 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)c(C)c1 46894888 IPHDYSYNRNHSBV-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cnn(Cc3ccccc3)c2)N1c1ccncc1 54702583 UOHSDEKBBVDVND-JOCHJYFZSA-N 381.439 4.098 0 40 GIAB COc1ccc(NCC(=O)N2c3ccccc3CC[C@H]2C)cc1OC(F)F 56163972 SZZFUXPOEAVWSF-CYBMUJFWSA-N 376.403 4.076 0 40 GIAB CCOC(=O)[C@@H]1CCCN([C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)C1 57315438 YBFSBXNITICVDK-IRLDBZIGSA-N 394.515 4.258 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)COc1ccc(F)cc1 58014415 JKOBZWUZDPWFST-INIZCTEOSA-N 384.451 4.166 0 40 GIAB CCc1oc2ccccc2c1/C=C/C(=O)NC1CCN(C(=O)CC(C)C)CC1 58014862 NCUQPJKAEOAEHC-MDZDMXLPSA-N 382.504 4.162 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 59418675 CDUFUDYNTJFZSK-YQORSWRPSA-N 385.850 4.434 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccccc1 68713044 DFEKFRBICLMGFD-HSZRJFAPSA-N 391.854 4.347 0 40 GIAB O=[S@@](C/C=C/c1ccccc1)Cc1cc2c(cc1Br)OCCO2 69807319 WYIKTHVVEXQIKL-KURNWNDPSA-N 393.302 4.182 0 40 GIAB COc1ccc(CNC[C@@](C)(O)C(c2ccccc2)c2ccccc2)c(OC)c1 72289925 JQNWRPDOEUIWQP-RUZDIDTESA-N 391.511 4.377 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@@H](c2cccc(F)c2)N2CCC31CC2 72326455 KHWDISALICGEET-QFIPXVFZSA-N 377.463 4.177 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cc(C)no1)N(C(=O)CCC1CCCC1)CC2 72342730 JWXWFXOPHIIKNY-QHCPKHFHSA-N 398.503 4.445 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359603 IETMUVRZXXHAAI-QGZVFWFLSA-N 392.890 4.141 0 40 GIAB CCOC1CCN(C(=O)Nc2ccccc2N2CCc3sccc3C2)CC1 84801101 FGUPNDNLAUSGKR-UHFFFAOYSA-N 385.533 4.344 0 40 GIAB O=C(/C=C/c1cncc(F)c1)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1 95948372 NVSOKCIFKMIJDM-VMPITWQZSA-N 396.809 4.173 0 40 GIAB CCc1nc(C)ncc1C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1 95960228 SGCZQLRJRHCXHH-UHFFFAOYSA-N 392.406 4.449 0 40 GIAB Cc1noc(-c2ccc(NC(=O)NCCCOC3CCCC3)c(Cl)c2)n1 96013008 FMLZHTGOGPQGRK-UHFFFAOYSA-N 378.860 4.169 0 40 GIAB c1cc(-c2ccc3nc(C4CCN(Cc5ccsc5)CC4)nn3c2)ccn1 96038243 ZLTIMQFAKVHKCT-UHFFFAOYSA-N 375.501 4.232 0 40 GIAB Fc1ccc2nc(CO[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3F)[nH]c2c1 96112217 VZOZVIWYCCKCMF-QAPCUYQASA-N 377.822 4.095 0 40 GIAB biogenic,in-vitro Cc1ccc(CNC(=O)c2cc(-c3cnc(Nc4ccccc4)nc3)cn2C)o1 96147589 IEVLAALZWDGOTA-UHFFFAOYSA-N 387.443 4.057 0 40 GIAB O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCc2sccc2C1 97212382 ORVRECCWCKYUJL-UHFFFAOYSA-N 379.363 4.015 0 40 GIAB COc1cccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3nnnn32)c1 101224572 GLSYZWKQZDYSIR-QFIPXVFZSA-N 381.439 4.405 0 40 GIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)cc1 211974044 SLCIQSXSSMNZEH-LDADJPATSA-N 396.468 4.069 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)cc1 216304197 UTHCUEPWXJIITI-FQEVSTJZSA-N 385.460 4.448 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2ccc(C)cc2)no1 219370985 QOPMRMZZOXFRHO-GOSISDBHSA-N 379.460 4.136 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 222554074 QAVWKMMDOXXVRU-QGZVFWFLSA-N 394.515 4.357 0 40 GIAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1 223553591 MTERNUXATBZKEG-JOCHJYFZSA-N 396.531 4.193 0 40 GIAB COC(=O)c1cc2cc(NC(=O)c3cnn(-c4ccccc4)c3)ccc2s1 224054312 MSEZNEYYZLITGU-UHFFFAOYSA-N 377.425 4.126 0 40 GIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224110078 LUJABLMXJNSHGD-QGZVFWFLSA-N 386.923 4.072 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 224238484 ONAORYWGYRTJCC-UHFFFAOYSA-N 394.562 4.494 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(Cc2ccncc2)cc1 224464665 BTLVIAHTWXSMSN-QFIPXVFZSA-N 376.456 4.477 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(C)cc3C)CC2)cc1 224531484 XHDYKFJVSVZARG-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC1(C)COc2ccc(C(=O)Nc3cccc(Br)c3)cc2OC1 225359641 NVEKWTAREXQPGX-UHFFFAOYSA-N 376.250 4.499 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225699910 FJRPHHHHZJHYCO-NRFANRHFSA-N 398.572 4.252 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCc2ccccc21 225806269 RGIKTWBTQMMZQV-UHFFFAOYSA-N 387.361 4.277 0 40 GIAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCCCc2ccccc2)n1 225966291 LWNNBGOXODMHCY-KRWDZBQOSA-N 383.565 4.083 0 40 GIAB CC(C)n1nccc1NC(=O)C(C)(C)Oc1nn(-c2ccccc2)cc1Cl 227153126 BNIJJRUZLYTSRW-UHFFFAOYSA-N 387.871 4.099 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 239593161 DRYDJWFIHCJJNT-OAHLLOKOSA-N 388.895 4.044 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cc2ccccc2)CC1 240634738 AERUGXIRRXQPIE-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1 253574238 SIBRCLSPFQAHIH-UHFFFAOYSA-N 382.533 4.312 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306126677 FBTCYLCNTZBDIT-QGZVFWFLSA-N 390.418 4.148 0 40 GIAB O=C1CC[C@@]2(c3ccccc3)CCN(CCc3ccccc3)[C@@H]2CN1CC1CC1 306133355 MJGVWLOSQSUSOC-RSXGOPAZSA-N 388.555 4.274 0 40 GIAB COCCCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409228759 DQSGEQHFDTXZEX-LDADJPATSA-N 385.441 4.222 0 40 GIAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@H]2CCc3ccccc3OC2)n1 511685738 HVCQNQHVESCNSR-INIZCTEOSA-N 391.471 4.158 0 40 GIAB COc1cc(CN(C(=O)c2cnnc3ccccc23)C2CC2)ccc1OC(F)F 527725236 KOUHTWQUXRNLEJ-UHFFFAOYSA-N 399.397 4.045 0 40 GIAB Cc1cc(=O)c(C(=O)NC2(c3nc(-c4ccccc4F)c(C)s3)CCC2)c[nH]1 568319084 OPJWRAASDAYGAW-UHFFFAOYSA-N 397.475 4.064 0 40 GIAB O=C(N[C@H](c1ccc(Cl)cc1)C(F)(F)F)N1CCC(c2ccncn2)CC1 579691036 SFYFRTUAQGVWGY-MRXNPFEDSA-N 398.816 4.323 0 40 GIAB Cc1nn(CCNC(=O)Cc2cccc(C(F)(F)F)c2)c(C)c1-c1ccco1 585148422 VOMKQNHEKNZMCE-UHFFFAOYSA-N 391.393 4.138 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@@H](c1cccs1)n1nc(C)cc1C 585368797 INJYMNXWQRANTI-KRWDZBQOSA-N 384.505 4.371 0 40 GIAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2c(cnn2-c2ccccc2)C1 642592696 ZRHXPBWPYQLOLI-UHFFFAOYSA-N 376.847 4.206 0 40 GIAB Fc1ccc([C@@H](Cn2cnc3ccccc32)N[C@@H]2CCCn3ccnc32)cc1 655707941 BHGOTOAXWBHYJF-WOJBJXKFSA-N 375.451 4.238 0 40 GIAB Cc1cc(C)c(-c2cc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)n[nH]2)cc1C 1644686494 CZZNQMOVDIEVES-HSZRJFAPSA-N 389.455 4.112 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)OCC(C)C)CC2)o1 2056225903 FHEJXYYFTAOIKY-GOSISDBHSA-N 376.497 4.087 0 40 GIAB COc1cccc(NC(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)c1 903061 GIOOIKATSDOWPL-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB O=C1C(Cl)=C(Nc2cc(Cl)cc(Cl)c2)C(=O)N1CCc1ccccc1 955269 YGPACXQNKLJIKU-UHFFFAOYSA-N 395.673 4.467 0 40 GIAB COc1cccc2[nH]c3c(N4CCN(c5cccc(C)c5C)CC4)ncnc3c12 2425012 VNMCTXYCNCQVSZ-UHFFFAOYSA-N 387.487 4.063 0 40 GIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c1C 2625748 RCQNCVAELKKGGA-OAHLLOKOSA-N 398.532 4.083 0 40 GIAB Fc1cc(Br)ccc1COc1ncnc2c1cnn2-c1ccccc1 2633582 REPXQXBCFMQHCK-UHFFFAOYSA-N 399.223 4.296 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCCc3ccccc3)s2)c1 2635989 MUCVUCUMSIVPMW-UHFFFAOYSA-N 384.530 4.041 0 40 GIAB CCc1c(C)sc2ncn3nc(-c4ccc(OC(F)F)c(OC)c4)nc3c12 2791244 SQVJBSDWFAQYHS-UHFFFAOYSA-N 390.415 4.487 0 40 GIAB CC[C@H](C)n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O 3518467 WPAOTUCTLBDJMS-ZDUSSCGKSA-N 383.517 4.298 0 40 GIAB CC(C)CNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3580049 NIQOAHXZMFXACV-UHFFFAOYSA-N 378.501 4.070 0 40 GIAB CCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1 4066337 BVXXNFYLFRFMQZ-FQEVSTJZSA-N 396.512 4.012 0 40 GIAB COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c1 4356384 KPMIDOZDGZDRRL-UHFFFAOYSA-N 399.447 4.031 0 40 GIAB Cc1ccc(Nc2nnc(SCc3nc4ccsc4c(=O)[nH]3)s2)cc1 4829558 VDCDERKZUOQICG-UHFFFAOYSA-N 387.515 4.180 0 40 GIAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(Br)o1 5172773 UIFOBLYANSNQTF-XFFZJAGNSA-N 397.022 4.149 0 40 GIAB C[C@H]1CCCCN1C(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 5346482 BYUYCIQNVXODDH-INIZCTEOSA-N 377.440 4.240 0 40 GIAB biogenic CCOC(=O)c1cnc(SCc2ccc(Cl)c(Cl)c2)nc1N1C[C@@H]1C 5575667 GXAQTHYNNMZNRI-USNSHUAOSA-N 398.315 4.461 0 40 GIAB Cc1sc2ncn(CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c2c1C 6111150 GZYLVDBPSSCUHB-OAHLLOKOSA-N 397.544 4.151 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c1 6200678 KOHPSZDXUJXDOZ-UHFFFAOYSA-N 389.477 4.349 0 40 GIAB CCCCCC(=O)N[C@@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@H](C)[C@H]1O 6309936 YUGXHDQTAIUVTL-NLSFWIRASA-N 394.515 4.142 0 40 GIAB O=S(=O)(NCCSCc1ccco1)c1ccc(Cl)c(C(F)(F)F)c1 6547442 NBSQQBUJYDYXMO-UHFFFAOYSA-N 399.843 4.164 0 40 GIAB CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 7000305 QRVNAXADHFZDHD-JTQLQIEISA-N 389.546 4.500 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSCCOc1ccc(Br)cc1 7094574 QVJSXXDUYHAQPE-CZUORRHYSA-N 386.355 4.256 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCCC4=O)c3)cc2)cs1 7445149 XQYQYZRHHDGECM-UHFFFAOYSA-N 391.496 4.493 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N[C@@H](c2ccc(C)cc2)c2cccs2)c1 7702453 DTCNQJYXSFBGNO-FQEVSTJZSA-N 385.510 4.327 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 7927200 NSSWHZUJRUWERT-MRXNPFEDSA-N 378.925 4.330 0 40 GIAB Cc1cccc(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1C 8009688 YVECOMNJDGPOHT-UHFFFAOYSA-N 377.488 4.143 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(OC)c1C 8276348 PHYICGRHFJJNNQ-VCHYOVAHSA-N 394.452 4.120 0 40 GIAB Cc1c(Cl)cccc1NC(=O)Cn1nc(COc2ccccc2)oc1=S 8278440 PWWWDYJZRJKYGE-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2C)o1 8571632 JIQJJNDJYGPQBL-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(Cc1csc(SCc2ccc(F)cc2)n1)NCc1cccs1 8853994 FGWVLJOFTYLPLI-UHFFFAOYSA-N 378.519 4.495 0 40 GIAB Cc1cc(C)nc(SCc2cc(O)n3nc(C)c(-c4ccccc4)c3n2)n1 8914225 XTPCLNPKIUORCE-UHFFFAOYSA-N 377.473 4.109 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccc(C)cc3)cc21 8959722 OUHGSUIKIOOPQF-UHFFFAOYSA-N 396.487 4.174 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 9420522 NRNXNKZQGNBLBD-OAHLLOKOSA-N 395.890 4.241 0 40 GIAB O=Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1 9435032 SBHGVKPKBNJDFI-UHFFFAOYSA-N 384.023 4.243 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)CCC(=O)N2C 9827721 RBOZCVOZBXXXQX-UHFFFAOYSA-N 395.846 4.465 0 40 GIAB O=C1N(Cc2ccccc2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 10273509 ZHJPETXGHNXWRV-UHFFFAOYSA-N 382.416 4.161 0 40 GIAB CC(C)[C@H](NC(=O)N[C@@H](C)c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 10281513 OHZUNHNKCMQIMP-RBZFPXEDSA-N 390.430 4.494 0 40 GIAB C[C@H](Sc1nncn1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 11719580 OQNXWCCRARRSKN-QMMMGPOBSA-N 390.818 4.405 0 40 GIAB Cc1cc2oc(C(=O)N3CCN(CCc4ccncc4)CC3)c(C)c2cc1Cl 11917605 MRYIIJZMKMBFSR-UHFFFAOYSA-N 397.906 4.099 0 40 GIAB Cc1cnc(-c2nc(C3CCN(Cc4ccc(C(C)C)cc4)CC3)no2)cn1 12187327 KHZFVTLSRGSRPN-UHFFFAOYSA-N 377.492 4.338 0 40 GIAB COc1cccc(F)c1-c1nc(C)c(C(=O)NC2Cc3ccccc3C2)s1 12390461 MXYGXEHIICKBJX-UHFFFAOYSA-N 382.460 4.163 0 40 GIAB COc1cc(CSc2ncc3ccccn23)c(OC)cc1Br 12559367 RBDRTMWCJHOYGF-UHFFFAOYSA-N 379.279 4.406 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1coc(-c2ccccc2)n1)c1ccncc1 12634389 SAFWWVBDPMOQCT-UHFFFAOYSA-N 391.452 4.132 0 40 GIAB Cc1nccc(-c2sc(C3CCN(C(=O)c4cccs4)CC3)nc2C)n1 12667962 YUKFHMUEVMVJOH-UHFFFAOYSA-N 384.530 4.298 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)cn2)[C@@H]1c1ccc(OC)cc1 12742522 XEOFHLZJAJTFOE-KNQAVFIVSA-N 395.503 4.117 0 40 GIAB Clc1ccc2c(N3CCN(c4ncnc5ccsc45)CC3)ccnc2c1 12764579 KOTTYIPQLWHDPO-UHFFFAOYSA-N 381.892 4.220 0 40 GIAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(=O)n(Cc2ccccc2Cl)c1 12808261 FKWHRNUELUWGHW-UHFFFAOYSA-N 396.918 4.249 0 40 GIAB O=C(CSc1nnc(NC2CC2)s1)N(Cc1ccco1)C1=CCCCC1 12904960 HMNJMBUYCPYENH-UHFFFAOYSA-N 390.534 4.284 0 40 GIAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N(Cc1cccs1)C1CC1 12980384 OTGZKRSJZYVVMG-UHFFFAOYSA-N 381.501 4.297 0 40 GIAB Cc1ccc(-c2nc(-c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)cs2)cc1 12999904 WYVRKJMKVUKHFA-CQSZACIVSA-N 384.526 4.496 0 40 GIAB COc1ccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c(OC)c1 13556037 TZKZTLMCPKNYAX-UHFFFAOYSA-N 397.500 4.421 0 40 GIAB O=C(CSCc1ccc(Br)cc1)NCCCN1CCCCCC1 13646507 ADHQWBGYEOGVIA-UHFFFAOYSA-N 399.398 4.065 0 40 GIAB Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)c2)cc1 13846232 OJVSCPAUXSSXCX-YSSFQJQWSA-N 377.440 4.140 0 40 GIAB Cc1cc(C)nc(-n2nc(C)cc2OC(=O)c2ccc(Cl)cc2Cl)n1 14608447 DYZWIVWTXNWIHQ-UHFFFAOYSA-N 377.231 4.114 0 40 GIAB O=C(CCc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1 14704069 AVPAKSSUTHSEAO-UHFFFAOYSA-N 382.847 4.434 0 40 GIAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCCC1=CCCCC1 14897779 HLUJGDJGIHCIFY-DHZHZOJOSA-N 386.496 4.213 0 40 GIAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3cccs3)ccc21 17178284 YRUSXRXTGZIWSO-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB Cc1ccc2nc(NC(=O)CCN3C(=O)CSc4ccccc43)sc2c1 17339067 QGBSOLBBDUCKES-UHFFFAOYSA-N 383.498 4.072 0 40 GIAB O=C(O)c1cc(-c2ccc(/C=C/c3cc(C(F)(F)F)nc(O)n3)o2)ccc1O 18996519 ZIDMCOWGLUIMEO-NSCUHMNNSA-N 392.289 4.035 0 40 GIAB Cc1ccc(C)c2c1cc(C(=O)N(Cc1ccccn1)C[C@@H]1CCCO1)n2C 19663313 KVGNNOGOEDMFTC-IBGZPJMESA-N 377.488 4.012 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C1 20104295 MPLMSIYUUIHLQX-IBGZPJMESA-N 395.522 4.020 0 40 GIAB CSc1ccc(CNC(=O)COc2cc(C)nc(-c3ccc(C)cc3)n2)cc1 21657840 SPEDVITWAIGZHF-UHFFFAOYSA-N 393.512 4.178 0 40 GIAB CN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCc1cccs1 21937780 RCEIZCRBDDQGKM-UHFFFAOYSA-N 376.547 4.027 0 40 GIAB CC(C)c1ccccc1OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1 23387085 SCLGTFNWJIMCSO-HXUWFJFHSA-N 388.939 4.025 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(Cl)nc(N)n1 24056581 MKXOLKRTSNYIPA-UHFFFAOYSA-N 390.878 4.201 0 40 GIAB COc1ccc([C@@H](NC(=O)N2CCN(Cc3ccccc3F)CC2)C(C)C)cc1 25048048 VXVQPMHVRXUYIN-QFIPXVFZSA-N 399.510 4.059 0 40 GIAB O=C(NC1(c2ccccc2)CCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 25057107 DAMSHXDUMLRCCC-OUKQBFOZSA-N 388.511 4.134 0 40 GIAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)Nc1nc2c(s1)CCC2 25769294 YVGANDBEMSKMTK-UHFFFAOYSA-N 375.400 4.136 0 40 GIAB O=C(CSc1ccccc1)Nc1ccc(-n2cc(Br)cn2)cc1 27918002 IIVWIOOERDINNX-UHFFFAOYSA-N 388.290 4.366 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1cccc(F)c1 32730483 SMFJWQMTTPGSDV-GOSISDBHSA-N 387.842 4.167 0 40 GIAB CCN(c1ccc(NC(=O)c2sc3nc(C)nc(C)c3c2N)cc1)C(C)C 32905252 NZKCUGMJJQFXRL-UHFFFAOYSA-N 383.521 4.377 0 40 GIAB C[C@H](NC(=O)Cc1ccc(Br)cc1)c1cccc(OC(F)F)c1 32930429 RTQXQJBSCCWILE-NSHDSACASA-N 384.220 4.470 0 40 GIAB Clc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1 33266288 AIOSVUQLQZRVSW-UHFFFAOYSA-N 389.890 4.376 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)CCOc2ccc(Cl)cc2)c1C 39440819 JTPYXFQAOCNTFG-AWEZNQCLSA-N 376.884 4.070 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N(C)c3nc4ccccc4s3)o2)cc1 40040116 VGHDKNNHRXOLBN-UHFFFAOYSA-N 378.457 4.250 0 40 GIAB CCN(CCCNC(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccccc1 40069019 XJJFNGPCBKCENZ-UHFFFAOYSA-N 393.531 4.208 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)N1CCN(Cc2ccncc2)CC1 40098910 NQEKSMCMPVITIL-UHFFFAOYSA-N 386.499 4.022 0 40 GIAB O=C(CC[C@H]1CCCO1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 46196843 GGLRVHWVSXESRW-OAHLLOKOSA-N 388.899 4.223 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(C(=O)c3ccccc3)cc1)OCO2 48252324 GNUNZUAMKIEEAW-UHFFFAOYSA-N 387.391 4.101 0 40 GIAB CC(C)c1ccc2c(c1)[C@]1(Nc3ccccc3C(=O)N1Cc1ccco1)C(=O)N2 48310846 MASRDBKWJLPKSN-HSZRJFAPSA-N 387.439 4.276 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)CCc1nc(-c2cccnc2)no1)c1ccc(F)cc1 49387720 PVNDEBZVIXPSOB-GOSISDBHSA-N 396.466 4.497 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1 49483920 KIGRZZJKXIBJPW-UHFFFAOYSA-N 399.541 4.467 0 40 GIAB O=c1c2ccccc2[nH]c(=S)n1-c1cccc(COC[C@@H]2CCCCO2)c1 55179697 RTHBUKOTJURRMZ-KRWDZBQOSA-N 382.485 4.134 0 40 GIAB O=c1cc(CN[C@H](c2ccccc2)c2cccc(Cl)c2)nc2ccccn12 55870400 ARHFJIMNGIAEQN-JOCHJYFZSA-N 375.859 4.227 0 40 GIAB COc1ccc(-c2cc(NC(=O)c3csnn3)ccc2OC(F)F)cc1 56255375 ADUSDTHCDJMMCE-UHFFFAOYSA-N 377.372 4.067 0 40 GIAB COc1ccc(NC(=O)CN[C@H](c2ccc(Cl)cc2)C(C)C)cc1OC 57577247 WZCWIBFRUWURLU-FQEVSTJZSA-N 376.884 4.283 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)N[C@@H]2CCSc3c(F)cccc32)c1C 57613695 QSBRJYBYXKLLAN-MRXNPFEDSA-N 389.496 4.225 0 40 GIAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 59227352 BIOKCJWBCDAYNT-CQSZACIVSA-N 376.378 4.314 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)c1 64787895 WRIBJXOAIGARMW-UHFFFAOYSA-N 393.443 4.431 0 40 GIAB CC(C)NC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccco2)C12CCCCC2 71286522 YRYVVTFIWHJABA-FQEVSTJZSA-N 380.488 4.247 0 40 GIAB COc1ccc2cc(CN3c4ccccc4[C@@H](C(N)=O)C[C@@H]3C)c(Cl)nc2c1 71811774 ARGWBQIVQNBSMS-UGSOOPFHSA-N 395.890 4.265 0 40 GIAB COc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3c[nH]c4ccccc34)n2)c1 72322109 JCCMFKNZVYHXCC-QFIPXVFZSA-N 388.471 4.140 0 40 GIAB biogenic,in-vitro O=C(Cc1ccccc1)N1CCC[C@@H](c2nccnc2-c2cccc(F)c2)C1 72358632 CYUJWINHRBWTNE-LJQANCHMSA-N 375.447 4.231 0 40 GIAB CCn1ccnc1CN1CCCC[C@@H]1Cc1c(C(=O)NC)sc2ccccc12 72370495 VGBXSTUSVVVWST-MRXNPFEDSA-N 396.560 4.075 0 40 GIAB Cc1cc(Nc2ncccn2)cc([C@H]2CCCN(C(=O)CC3CCCC3)C2)n1 72374924 ABNZWVKQOAJMJI-SFHVURJKSA-N 379.508 4.210 0 40 GIAB C[C@@H](CN1CCC[C@H]([C@H](NC(=O)C2CC2)c2ccccn2)C1)c1ccccc1 72398556 BIKSJRSBRCTGDK-HARLFGEKSA-N 377.532 4.165 0 40 GIAB C[C@H](c1cccc(O)c1)N(C)Cc1nc(-c2ccc(Br)s2)no1 84656224 ZPHBIKSOYFFEPO-SNVBAGLBSA-N 394.294 4.459 0 40 GIAB O=C(OCc1ccc(Cl)s1)[C@H]1CCCN1C(=O)c1ccc(Cl)s1 95954970 FAGWXLKANDGUNG-SNVBAGLBSA-N 390.313 4.464 0 40 GIAB Cc1cc(-n2cncn2)ccc1C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 95961521 BDOZVWGAMMTXAT-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB COc1cccc(-c2ccc3nc(C4CCN(Cc5ccncc5)CC4)nn3c2)c1 96038229 KIUJAHFIRBTNDS-UHFFFAOYSA-N 399.498 4.180 0 40 GIAB O=C(N1CCCC1)N1CCC2(CC1)C[C@H](NCc1ccco1)c1ccccc12 96241511 VDVDTUPDFABLEO-NRFANRHFSA-N 379.504 4.064 0 40 GIAB CCN1C/C(=C/c2ccc(O)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 97993211 NVSFJVVFCMIZRX-GDNBJRDFSA-N 390.439 4.023 0 40 GIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)s1)n2CCOC 100873218 BCUVLHQHWPOXHZ-ZPHPHTNESA-N 396.921 4.204 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 102625672 NHVAZWTZMPADGY-QKKBWIMNSA-N 388.427 4.058 0 40 GIAB CCOC(=O)C(=O)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 107832553 RVKOZVMEVKXTLY-UHFFFAOYSA-N 398.418 4.432 0 40 GIAB C[C@H](NC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1)[C@H]1CCOC1 108351425 QWXMQSWEZJQGAP-HKARXFIJSA-N 394.540 4.338 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 210808223 XQLFENKYXPQZFR-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 223331475 HWQOCBRSKSYLSZ-UHFFFAOYSA-N 378.519 4.039 0 40 GIAB CCC(CC)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224055184 LDBBSDYNNKKSGE-UHFFFAOYSA-N 394.924 4.368 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1F 224537790 AZSTUYMCGPIMLB-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224841873 PEPHGBZENUBWMD-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSc1ccccc1 225072257 SRAMTKOSIBMBHV-FQEVSTJZSA-N 384.545 4.112 0 40 GIAB CCCOC(=O)c1cc(N)ccc1Nc1ccc(I)cc1 225471994 TZKVAIYUJUXFMH-UHFFFAOYSA-N 396.228 4.184 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)COc2ccccc2C)c1 225636343 VNWIYCMGMLFLRN-ZDUSSCGKSA-N 392.908 4.189 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1)C1CC1 225857730 ADZABURSWWWRMJ-OAQYLSRUSA-N 377.481 4.042 0 40 GIAB CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 408628493 UGAHKPMDGSTGHF-UHFFFAOYSA-N 383.517 4.261 0 40 GIAB Cc1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1C 409114089 INYRTALVACCTOF-DEDYPNTBSA-N 389.430 4.326 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)N[C@@H]1C[C@]1(C)OC(C)C 528947885 KGANQFSQDOPTOS-NBCNXNJRSA-N 387.524 4.087 0 40 GIAB Cc1nc(COCC[C@H]2CCOC23CCN(Cc2ccco2)CC3)cs1 585103553 BRHOTCZZEWZNEM-KRWDZBQOSA-N 376.522 4.023 0 40 GIAB O=C(NC[C@@H](c1ccco1)c1cccs1)C1(c2ccccc2)CCOCC1 585146777 OTMPBLIVVMHUHT-SFHVURJKSA-N 381.497 4.338 0 40 GIAB COc1nc(C)cc(C)c1CN(C)C(=O)Cc1scnc1-c1ccccc1 623043203 ISJXOJBQPCMIBR-UHFFFAOYSA-N 381.501 4.032 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cc(-c2ccco2)cs1 1775969044 UXNLPVASSHQJFL-UHFFFAOYSA-N 381.432 4.478 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2 670486 MDUUCKROJFRDQK-UHFFFAOYSA-N 397.452 4.162 0 40 GIAB CCc1c(C)sc(NC(=O)c2ccc(Br)cc2)c1C(=O)OC 682644 FKWCVYXNCSXRMI-UHFFFAOYSA-N 382.279 4.420 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 777863 YMZFIVUOLLUHHE-YCIYHOANSA-N 383.422 4.396 0 40 GIAB Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 897357 YEVOMYMQMPGWDJ-UHFFFAOYSA-N 392.406 4.325 0 40 GIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCCN1CCCCC1 898538 BSFXMYJHZWXSRO-UHFFFAOYSA-N 380.945 4.108 0 40 GIAB CC1(C)C[C@]2(C[C@H](c3ccc(Cl)cc3)c3ccc(O)cc3O2)NC(=S)N1 908127 RLMGQYYFQOXBIS-OXQOHEQNSA-N 388.920 4.303 0 40 GIAB Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1 918022 PCIKHZUCKNRPCN-UHFFFAOYSA-N 398.366 4.173 0 40 GIAB O=C1N/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1ccc(F)cc1 1163875 HUCLQMYGQHFSTB-WQRHYEAKSA-N 380.350 4.318 0 40 GIAB COc1ccc(C(=O)n2cc(-c3ncc(C(F)(F)F)cc3Cl)cn2)cc1 1393135 IXHDEOFDHUVCFR-UHFFFAOYSA-N 381.741 4.314 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 1410965 NLKXSRITVQRMNJ-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB O=C(O)/C=C/C(=O)Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1[C@@H]2O 1579038 NSEQOOYWMFLASW-IMLGJKEDSA-N 398.629 4.288 0 40 GIAB COc1cccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)c1 2914544 OVSUSJYTZLLFPN-SJORKVTESA-N 385.265 4.196 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1)C(N)=O 3457813 FYASGCQOLRIJSL-OAHLLOKOSA-N 394.544 4.257 0 40 GIAB Cc1cc(C)cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)c1 4043286 ZVQFKRFTEHNSDD-GOSISDBHSA-N 380.396 4.287 0 40 GIAB Cc1cccc(-c2nc(CCNS(=O)(=O)c3ccc(Cl)cc3)cs2)c1 4570701 XMINMOTZFGAZBN-UHFFFAOYSA-N 392.933 4.293 0 40 GIAB CCOC(=O)COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1 4586234 RTGWUMXBXCSDAU-UHFFFAOYSA-N 394.379 4.157 0 40 GIAB biogenic CCCCN(CC)C(=O)C1CCN(Cc2cccc(Br)c2)CC1 4682111 YZMYCIABPFMMGX-UHFFFAOYSA-N 381.358 4.310 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)cc1 4856814 QIXWATIPOIUSQV-IHWFROFDSA-N 399.535 4.316 0 40 GIAB CCOc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1 5077276 DFFGETSIYIIPMI-UHFFFAOYSA-N 379.485 4.199 0 40 GIAB O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1C(F)(F)F 5108124 GHLWIHSCSXCZDH-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB CCOc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1OC 5836184 OXIRRMCZFJTGOH-UHFFFAOYSA-N 388.807 4.154 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2c(F)cccc2F)NC(=S)N1 5863882 QEXTUQKTXSLAKE-INIZCTEOSA-N 393.846 4.050 0 40 GIAB Cc1cc(OCc2ccc(-c3nc4c5cn[nH]c5ncn4n3)cc2)ccc1Cl 6412766 BWQZCKSQWHQZEV-UHFFFAOYSA-N 390.834 4.208 0 40 GIAB Cc1nc(C)c(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)s1 6657587 PEHPGCLVNJEGFV-SFHVURJKSA-N 376.485 4.350 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 7070894 CRTBTUKDJSUEBH-GARZTLJTSA-N 387.379 4.083 0 40 GIAB CC(C)CSc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1 7231802 DUGWQLSKEFVVAL-SNVBAGLBSA-N 397.547 4.134 0 40 GIAB O=C(CSc1nnnn1C1CC1)c1c(-c2ccccc2)[nH]c2ccccc12 8075954 UMTUQXAWNSAWNN-UHFFFAOYSA-N 375.457 4.131 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC(c2nc3ccccc3o2)CC1 8346240 DTFWRSWPMBDKMP-UHFFFAOYSA-N 382.894 4.111 0 40 GIAB CCOc1c(Cl)cc(/C=C/C(=O)NCc2cccc(OC)c2)cc1OC 8379134 FDHJDWJWKHMFIR-CMDGGOBGSA-N 375.852 4.086 0 40 GIAB CCCCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 8833693 YHSHTZOELKLANQ-UHFFFAOYSA-N 390.486 4.054 0 40 GIAB Cc1ccccc1-c1nnc2s/c(=C\c3ccc(-c4ccccc4)cc3)c(=O)n12 9187896 DQLVAGCAYXLYSG-QNGOZBTKSA-N 395.487 4.341 0 40 GIAB O=C(c1ccccc1F)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O 9242860 MBAGQJZWOIUAOZ-UHFFFAOYSA-N 376.387 4.103 0 40 GIAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(-c4ccncc4)nc3c12 9303979 BGPOGGWQVGRMTR-UHFFFAOYSA-N 397.467 4.357 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)c2c1 12437898 JRMUGRHACMAJQV-UHFFFAOYSA-N 396.512 4.375 0 40 GIAB CC(=O)c1ccccc1NC(=O)CN1CCc2cc(-c3csc(C)n3)ccc21 12591772 NPTJMUFHFOELML-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1cccc(Br)c1)O[C@@H](C)C2 12816041 RBBRETWCDSMRDG-NSHDSACASA-N 376.250 4.424 0 40 GIAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@H]1CCCO1 12824747 BGVDIGIPUFITIG-LJQANCHMSA-N 376.456 4.236 0 40 GIAB O=C(Nc1cccc(Br)c1)c1ccccc1OC[C@@H]1CCCO1 12928491 BNIVDGWSDXLFLQ-HNNXBMFYSA-N 376.250 4.259 0 40 GIAB COc1ccc(CN(C)[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1 12946300 UUDFVAATMRGEIR-CYBMUJFWSA-N 395.484 4.446 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(NC(=O)C2CC2)cc1 12988976 XTDBUBJGVXMPEW-UHFFFAOYSA-N 376.378 4.326 0 40 GIAB C[C@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc(F)c(F)c1 13049440 VRZKVISUPBNHFW-ZDUSSCGKSA-N 399.397 4.371 0 40 GIAB Cc1ccc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nn2)cc1 13657362 GWNGHQXVVURROM-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB CSc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1 13676160 NPMLNLSAQAHHOJ-UHFFFAOYSA-N 379.547 4.107 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)no2)cc1 15859707 PBZIQCPSTQJYEG-LJQANCHMSA-N 379.460 4.200 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1C 16192892 BESSHPKFUDPDNJ-NHCUHLMSSA-N 391.467 4.245 0 40 GIAB CCc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 17358318 NZNPNMCVLZJTRD-UHFFFAOYSA-N 377.513 4.335 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC([C@@H](NC(=O)C2CC2)c2ccccn2)CC1 19014355 FLVAFNGTIQGZHB-HJMGBZSKSA-N 389.543 4.464 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@@H](Cc1ccsc1)c1ccccn1 19119067 VJGJCCOWPDLXGT-CJNGLKHVSA-N 390.459 4.247 0 40 GIAB O=C(c1ccc(Oc2ncccn2)cc1)N1CCC(Oc2cccc(F)c2)CC1 19294219 SXJGELJNZNNHJN-UHFFFAOYSA-N 393.418 4.092 0 40 GIAB O=C(CCCOc1ccccc1F)N1CCC(c2cc3ncccc3[nH]2)CC1 19350261 WSTAIDRPFYMUHV-UHFFFAOYSA-N 381.451 4.267 0 40 GIAB CCC[C@@H](C(=O)N1CCC[C@H]1c1ccc(OC)cc1OC)n1nc(C)cc1C 19501788 MWXUIOYZGIJGBB-PMACEKPBSA-N 385.508 4.222 0 40 GIAB COCCOc1cccc([C@@H]2N[C@H](c3cccnc3)Cc3cc(OC)ccc32)c1 19593813 SUNJCMXZYBLUHU-ZEQRLZLVSA-N 390.483 4.092 0 40 GIAB O=C(C1CCCC1)N1CCC([C@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19695839 ZTHRAUGCQAGKKU-JOCHJYFZSA-N 380.532 4.020 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1C(C)C 20034437 XWCNMZBQBPBAJQ-UHFFFAOYSA-N 397.342 4.223 0 40 GIAB COc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1-c1ccc(CO)o1 20141625 VCGWNIDEHWYOKU-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB O=C(NC1CCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20457572 GCZWSEYTFLEKIH-UHFFFAOYSA-N 399.485 4.324 0 40 GIAB CC1CCN(Cc2csc(NC(=O)c3nc(Cl)ccc3Cl)n2)CC1 21135539 PYVPNCBIRDZBIZ-UHFFFAOYSA-N 385.320 4.329 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(Br)o1 23730785 VUOQWVSSMUISSV-UHFFFAOYSA-N 388.265 4.117 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cccc3ncccc23)N2CCCCC2)cc1 24969593 SYEVKIISWQNIJY-HSZRJFAPSA-N 389.499 4.200 0 40 GIAB CCc1nnc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)s1 25245463 GJTQQOVAPJHRKW-UHFFFAOYSA-N 389.484 4.265 0 40 GIAB COc1ccc([C@H]2CCCCCN2C[C@@H](O)COc2ccc(C(C)=O)cc2)cc1 25302158 DULHVLGCGBGJSU-ZJSXRUAMSA-N 397.515 4.255 0 40 GIAB COc1cc(C2SCCS2)ccc1OC(=O)CCc1c(C)noc1C 25729716 OENGOPHWLOWDIJ-UHFFFAOYSA-N 379.503 4.317 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c(N3CCc4ccccc4C3)ncnc21 28405996 SSBDQXYJLVMYAW-UHFFFAOYSA-N 375.863 4.340 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCC(C)C)c1)CC(O)=N2 32074684 DDCMPJPPOLYMQU-QGZVFWFLSA-N 377.448 4.129 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 32911096 XFJMNLWHXNGFLJ-CQSZACIVSA-N 376.836 4.370 0 40 GIAB Cc1nc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2F)cs1 32935821 TWPYKTKWDBRVLN-UHFFFAOYSA-N 398.431 4.264 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccccc3N3CCCCC3)c(=O)oc12 35311281 FGOHVKQVGOHSHT-UHFFFAOYSA-N 378.428 4.044 0 40 GIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NCc1cccnc1 36646103 IQOLOHDYASPNIM-UHFFFAOYSA-N 387.486 4.066 0 40 GIAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1 37208889 IYUPDOIWVRIICO-HXUWFJFHSA-N 384.526 4.404 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 39752693 ZCPSOFZEENELGS-UHFFFAOYSA-N 396.472 4.205 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)c1cccc(C(F)(F)F)c1 40116291 CKNYZNCOKSAOTH-KDOFPFPSSA-N 396.453 4.454 0 40 GIAB Cc1ccc(-c2c(C)sc3nc(CN(CCO)C4CCCC4)[nH]c(=O)c23)cc1 40152873 GCODKLUINAEBAK-UHFFFAOYSA-N 397.544 4.005 0 40 GIAB NC(=O)c1cccc2c1CCCN2C(=O)c1ccc(-c2ccccc2Cl)o1 41578554 VOKMBGVICQLDIA-UHFFFAOYSA-N 380.831 4.292 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc2c(c1)CCC(=O)N2 45980353 OUCBJTKOTWPRFH-ZDUSSCGKSA-N 378.403 4.461 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCCNC(=O)c2ccc(F)cc2Br)C1 47038838 ZPLDQKVJUNEGDE-OKILXGFUSA-N 385.321 4.076 0 40 GIAB CCCCc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)cc1 57477812 HMNGEVGUZGINFD-UHFFFAOYSA-N 393.462 4.339 0 40 GIAB CCOc1cccc(CNC(=O)COc2ccc(Br)cc2Cl)c1 57669613 RNLWOOOBCJMEOH-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccc(-c2ccccc2F)o1 58331128 VTVNSZQUUBFXQL-HNNXBMFYSA-N 382.410 4.481 0 40 GIAB COc1ccc(NC(=O)CSc2ccccc2F)cc1N1CCCCC1=O 60411871 RSDULEMTZIXRGM-UHFFFAOYSA-N 388.464 4.082 0 40 GIAB Cc1cc(C(=O)NC2CCCC2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 65223601 NTYURTBWQLTJNM-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2ccccc2Cl)c1=O 67258069 MTXMGZSUOUKURJ-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(CC)cc1 67350037 BOXGNSZJPBQVJM-UHFFFAOYSA-N 394.500 4.046 0 40 GIAB Cn1ccc2cc(C(=O)Nc3cccnc3Oc3ccc4c(c3)OCO4)ccc21 72405240 KDSHSOVYRFMYLV-UHFFFAOYSA-N 387.395 4.347 0 40 GIAB CC[C@H](C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1 77101197 MTZBKESHQICWRO-HNNXBMFYSA-N 391.437 4.227 0 40 GIAB Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(F)c(F)c1F)SCC(O)=N2 79493329 HJSTUUQMFQTSLK-KRWDZBQOSA-N 390.390 4.417 0 40 GIAB O=C(NCCc1nc2c(s1)CCCC2)c1cc(-c2cccc(Cl)c2)on1 84368056 KHIGIRDGSYBZCV-UHFFFAOYSA-N 387.892 4.303 0 40 GIAB Cc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 101100874 SMWKAGPKKPVGEN-KRWDZBQOSA-N 382.265 4.108 0 40 GIAB Cc1nc2nc(SCc3nc(-c4ccc(Cl)cc4)no3)nn2c(C)c1C 107690858 MPGUCTMJRGXZAT-UHFFFAOYSA-N 386.868 4.045 0 40 GIAB O=S(=O)(Nc1c(F)cccc1C(F)(F)F)c1cccc(Br)c1 199769646 BHGQJIRGHXQPEM-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1cc2ncc(CCCNC(=O)NC(c3ccccc3)c3ccccc3)cn2n1 206824329 YONNMEWDAVDLIZ-UHFFFAOYSA-N 399.498 4.059 0 40 GIAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590080 GFEYHABLQHPKEU-LZVXQISVSA-N 375.881 4.039 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)C3(c4ccccc4)CCOCC3)s2)cc1 223564235 JLSVCQCJGWFZHA-UHFFFAOYSA-N 379.485 4.200 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225053182 XWRXXYXVDKFJLR-HNNXBMFYSA-N 376.865 4.050 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225132767 KHDJDDRZGNSYMR-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(C)cc2)c1 225293027 WIGSWGVFCAFQRP-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB O=C(NCCSC1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225591258 NBNLTNLHNRCLTR-UHFFFAOYSA-N 398.975 4.483 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC[C@H](C)C1 225635856 DFDOHNHZJXGLHW-WMZHIEFXSA-N 388.552 4.475 0 40 GIAB C[C@@H](CC(C)(C)c1ccccc1)NC(=S)Nc1ccc(C(=O)N(C)C)cc1 225661592 GYICEXVLMYNFHR-INIZCTEOSA-N 383.561 4.431 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1C 225790474 OGGIHBOHXDCNCK-HNNXBMFYSA-N 386.517 4.152 0 40 GIAB CC(C)Oc1ccc(NC(=O)C2(C)COC(C(C)C)OC2)cc1C(F)(F)F 225953514 LQZYFWMJZBCOLA-UHFFFAOYSA-N 389.414 4.466 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Oc2ccncc2Cl)CC1 240122371 VXJWBKNEMUIZCO-UHFFFAOYSA-N 384.785 4.437 0 40 GIAB CCn1cc(CN2CCO[C@H](c3cccc(Cc4ccccc4C)n3)C2)c(C)n1 257284274 PBZXWYWGANOVQZ-DEOSSOPVSA-N 390.531 4.079 0 40 GIAB Cc1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)on1 257321139 WAFLAUJWAGFRGN-FXAWDEMLSA-N 396.487 4.154 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2ccccc2Br)c(F)c1F 408624066 XBQFAGQHJDTWPC-UHFFFAOYSA-N 378.119 4.266 0 40 GIAB O=C(NC1CC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703381 FOJRGBJZDDIHRI-FQEVSTJZSA-N 386.904 4.006 0 40 GIAB O=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)cc1 409029065 VFGWCJVLJOPRDN-UHFFFAOYSA-N 394.320 4.344 0 40 GIAB Cc1nnc(CN(C)C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)s1 585099387 CTTVEZYDTQKIEN-UHFFFAOYSA-N 394.806 4.105 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccccc2Oc2cccnc2)N2CCCC2)o1 585716552 YKCKDKQHMBUSNM-HXUWFJFHSA-N 391.471 4.342 0 40 GIAB Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615124502 XSSCJQNSKNWJHE-NQIIRXRSSA-N 396.506 4.419 0 40 GIAB COc1cccc([C@@]2(C)CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 1645467237 RBYBPOHFVQYTHR-QFIPXVFZSA-N 379.435 4.028 0 40 GIAB CC(C)(C)NC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 785870 APLBXJBOVAPHKG-UHFFFAOYSA-N 380.532 4.392 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 945133 ZHIGYJKMVZUSQN-OAQYLSRUSA-N 384.453 4.385 0 40 GIAB CC1(C)C[C@]2(C[C@H](c3ccccc3Cl)Oc3cc(O)ccc32)NC(=S)N1 1085808 NEPHEOXASRSHLW-XLIONFOSSA-N 388.920 4.411 0 40 GIAB O=C(OCCN1CCCCCCCC1)C(O)(c1ccccc1)c1ccccc1 1646403 CLCWREDHZPFCFN-UHFFFAOYSA-N 381.516 4.122 0 40 GIAB CCN(CC)CCC[C@H](C)Nc1cc(OC)c2nc(C)cc(OC)c2c1OC 2028734 KIQWWLHFEKTYBR-HNNXBMFYSA-N 389.540 4.491 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2059706 NCGTVJIQJGARBW-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB CCCn1nc(NC(=O)c2cc(OC)cc(OC)c2)c2cc3ccccc3nc21 2234529 JAQOEZFHYXRMQB-UHFFFAOYSA-N 390.443 4.264 0 40 GIAB O=C(N[C@@H](C(=O)O)C1=CCC=CC1)OCC1c2ccccc2-c2ccccc21 2386070 VOBBUNDEIQKUCV-OAQYLSRUSA-N 375.424 4.255 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O)c1cccc(Cl)c1 2420037 FWYXUSPUGRKIDT-OAHLLOKOSA-N 377.831 4.295 0 40 GIAB O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Cl)cc1Cl 2452881 OGKHZDFYDUFQJT-UHFFFAOYSA-N 385.320 4.126 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(Cl)cn1 2628177 KCJUHYBQLCKDRW-UHFFFAOYSA-N 377.882 4.061 0 40 GIAB O=C(CSc1nccc(-c2ccco2)n1)Nc1ccccc1OC(F)F 2791176 UKZOGKMDMSOJOP-UHFFFAOYSA-N 377.372 4.069 0 40 GIAB COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 3080196 YKYXQFULQPHVOQ-UHFFFAOYSA-N 386.407 4.057 0 40 GIAB O=C(COC(=O)c1ccccc1Br)c1ccccc1Br 3229092 OGPFDLPTHMFSRY-UHFFFAOYSA-N 398.050 4.251 0 40 GIAB COc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl 3305105 YZURAXUQXJKWJP-UHFFFAOYSA-N 376.791 4.076 0 40 GIAB Cc1cccc(OCCSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1 3345880 AOMGLGKPBLQEER-UHFFFAOYSA-N 395.315 4.445 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 3548102 HBMSZVKJZYELRN-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCOc1ccc2nc(NC(=O)CCn3c(=O)sc4ccccc43)sc2c1 4121598 VLKFTSQXJCFRQD-UHFFFAOYSA-N 399.497 4.100 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)c1 4488151 XXUOULNBISNYPU-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB C[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 4556218 ZKDXYHBWZBYTLB-FYSMJZIKSA-N 389.426 4.079 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1 4685902 LXTSQQBNGHHIRX-INIZCTEOSA-N 384.819 4.249 0 40 GIAB Cc1ccc(N2C(=O)C[C@@]3(CC(c4ccc(Cl)cc4Cl)=NO3)C2=O)cc1 5025666 YONAMRZSHNCDFI-IBGZPJMESA-N 389.238 4.129 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(-c2ccccc2)n[nH]1 5209623 IHSAGLHDBHMYKW-UHFFFAOYSA-N 380.517 4.391 0 40 GIAB CC(C)C(=O)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 6325151 LYHHGKSSFXUNCY-UHFFFAOYSA-N 386.502 4.017 0 40 GIAB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(N4CCCCC4)o3)C2=O)s1 6381286 JTTLQUCQNBRYMZ-YXQKWEMASA-N 388.518 4.102 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2OC(F)F)c(C(=O)O)cc1OCC 6649914 DIWCZGSBXMPYAU-UHFFFAOYSA-N 395.358 4.036 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccsc2)cc1 6679350 JRMNTEYAGGNEOF-SJCJKPOMSA-N 385.514 4.414 0 40 GIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)NC2CCCCCC2)cs1 6681771 HDGJTXLRICWSPU-UHFFFAOYSA-N 392.546 4.310 0 40 GIAB Cc1ccc2cc(CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c(Cl)nc2c1 6947280 AJPIQBAIEZBTFR-QFIPXVFZSA-N 391.858 4.090 0 40 GIAB O=C(CN1CCCCC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 7780756 CSTFEGVZFPCINZ-SFHVURJKSA-N 377.444 4.189 0 40 GIAB CC(C)N(C(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1)C(C)C 8255911 YBOHYAAQICKDCT-CYBMUJFWSA-N 378.567 4.468 0 40 GIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)n2c(C)ccc2C)cc1 8475580 UHZOEOWOBLUOJK-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB CCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccccc2c1=O 8544257 REEQBXVDFGWSKF-UHFFFAOYSA-N 398.875 4.412 0 40 GIAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnnn1C1CC1 9548119 NFUJLVZTZBBSQC-UHFFFAOYSA-N 395.875 4.321 0 40 GIAB Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1 9573343 UHHVAZLGQURRJM-UHFFFAOYSA-N 387.487 4.310 0 40 GIAB O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cc(Br)ccc1F 9897485 WQZGIPBLOPENFU-UHFFFAOYSA-N 377.213 4.189 0 40 GIAB COc1ccccc1-c1nc(CNc2cc(S(C)(=O)=O)ccc2C)cs1 11038078 FWXVNGPZDFIFAE-UHFFFAOYSA-N 388.514 4.143 0 40 GIAB CCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(C)C 11566005 ZZPSVZLBKCZQBE-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccccc4C)c3)cn2n1 11693515 DYFCYWLMAZDRSJ-UHFFFAOYSA-N 376.391 4.105 0 40 GIAB CCCc1ccc(C(=O)N2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)o1 12242156 KQRUPVITVGDPSO-CYBMUJFWSA-N 386.477 4.067 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2)cc1 12361369 ZWLXRIDKLZKBAL-FQEVSTJZSA-N 386.904 4.244 0 40 GIAB COc1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(C2CC2)C4)cc1 12442483 PDFWZXJAGAHYIJ-UHFFFAOYSA-N 379.412 4.217 0 40 GIAB biogenic COc1ccc(-c2cc(COC(=O)c3cc4ccccc4o3)no2)cc1OC 12726868 XNMBTLYBBCYFTD-UHFFFAOYSA-N 379.368 4.462 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)c1 12808697 CUMUDLYGUINMJJ-UHFFFAOYSA-N 384.863 4.237 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(c2nc3ccccc3s2)CC1 12919820 JSMJNYTZRDJKHW-UHFFFAOYSA-N 380.469 4.167 0 40 GIAB CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OC)nc2)cc1OC 13040690 FXURSFTXOHIWSV-FNORWQNLSA-N 376.840 4.193 0 40 GIAB COc1cccc(-c2nc(CC(=O)NCCc3c[nH]c4ccccc34)cs2)c1 13735648 LAZGDAGRYKQTGN-UHFFFAOYSA-N 391.496 4.201 0 40 GIAB COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccccc1Cl 13897492 DWJIGDFGQFQPGD-SXGWCWSVSA-N 375.833 4.252 0 40 GIAB C[C@@H](NC(=O)C[C@](O)(c1ccco1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 14113827 YUTAKBXFNYCUJR-YDNKYPISSA-N 385.426 4.141 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 14223346 BUNZJMPEAZAUNN-UHFFFAOYSA-N 389.908 4.311 0 40 GIAB Cc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c(Br)c1 14798080 ZBYDSNCNSQRPMZ-UHFFFAOYSA-N 387.277 4.066 0 40 GIAB COc1ccc(-c2nc(CNC(=O)c3ccc(Br)o3)cs2)cc1 15832768 YIBQAMGGNSEDOP-UHFFFAOYSA-N 393.262 4.104 0 40 GIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 16043236 XPIMRLYLQKZKIJ-GMKZXUHWSA-N 394.515 4.002 0 40 GIAB biogenic COc1ccc(CC(=O)N[C@H]2CCSc3ccc(Cl)cc32)c(OC)c1 16299251 XXHDVZHUHLTZAL-INIZCTEOSA-N 377.893 4.253 0 40 GIAB Cc1csc(NC(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)n1 16848992 POYYHTMQUJSITQ-UHFFFAOYSA-N 387.490 4.123 0 40 GIAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccccc4)nccn3n2)cc1 17051522 CXNGVSGKSNFMFY-UHFFFAOYSA-N 388.496 4.113 0 40 GIAB C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2Cl)OCO4)N3)C1 17086055 KNODGZDUZBWMBR-ZKANADHPSA-N 376.865 4.109 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCOC(C)C)cc12 17408251 XJARXKBHVXIYQF-UHFFFAOYSA-N 389.496 4.139 0 40 GIAB COc1ccc(C)cc1CN1CCCC[C@@H]1c1cc(O)nc(-c2ccncc2)n1 19133502 IQVODKWEDXLLNX-HXUWFJFHSA-N 390.487 4.288 0 40 GIAB CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)n[nH]1 19451879 MPIVFYAYXFVNJR-STZQEDGTSA-N 380.536 4.016 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@H](c2noc(-c3ccccn3)n2)C1)c1ccccc1 19500547 KRRRJNGUOUMXQT-ZWKOTPCHSA-N 376.460 4.031 0 40 GIAB CCOc1cc2c(cc1CN[C@H](Cc1cccs1)c1nccs1)OCO2 19532519 DGFBOHUEJBWSFY-OAHLLOKOSA-N 388.514 4.406 0 40 GIAB CCN1CCC[C@@](O)(c2nc(C)c(COc3ccc(F)c(F)c3)s2)CC1 19705246 YKQZTNKDCOYNOG-IBGZPJMESA-N 382.476 4.002 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@@H](C)n3nc(C)cc3C)sc2CN(C)C)cc1 19716896 BDWGUBXKVYXEMS-MRXNPFEDSA-N 397.548 4.193 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 20008516 XFZBOPGABVZKAG-LLVKDONJSA-N 386.300 4.278 0 40 GIAB Cc1n[nH]c2c1[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(COC1=O)N2 20086414 NEPZNZLZJKTNKZ-KRWDZBQOSA-N 395.503 4.387 0 40 GIAB O=C(Cn1ccc2ccc(Br)cc21)NCCc1c[nH]c2ccccc12 20761001 VMBXKNXHNVTPPJ-UHFFFAOYSA-N 396.288 4.244 0 40 GIAB biogenic CCc1ccc2nc(Nc3nc(C)c(CCc4ccccc4)c(=O)[nH]3)nc(C)c2c1 20798061 YWJWKMMLUMSXEC-UHFFFAOYSA-N 399.498 4.421 0 40 GIAB Cc1ccccc1N1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1 22229409 UHHWHSMRNOWQMI-UHFFFAOYSA-N 393.462 4.071 0 40 GIAB Cc1ccc(NC(=O)Cc2cc(O)nc(SCc3ccccc3F)n2)cc1 23243130 OOAXGUZZYGOZDU-UHFFFAOYSA-N 383.448 4.103 0 40 GIAB CN(CCOc1ccccc1)Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 23882497 BWCBLQUEQSEWLI-UHFFFAOYSA-N 397.525 4.224 0 40 GIAB CCOC(=O)c1c(NC(=O)N2CCC[C@H](C(F)(F)F)C2)sc(C)c1C 24560387 YEHJKESVFRSVNW-NSHDSACASA-N 378.416 4.348 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)c2cnn(-c3ccccc3F)c2C)c1 26261905 SJSIKVOVMRKABM-UHFFFAOYSA-N 383.423 4.370 0 40 GIAB O=C(Nc1ccccc1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 27662863 ZIETZEOHJJKRIE-HXUWFJFHSA-N 394.496 4.061 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(COc3cccc(F)c3)c2)cc1 31398689 JIKHFYBUINFZKK-UHFFFAOYSA-N 399.443 4.061 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cc(C)c1OCc1cccnc1 32477212 WYKLNRBZEOFEJH-UHFFFAOYSA-N 390.439 4.301 0 40 GIAB O=C(Nc1cccc(F)c1)Nc1cnn(COc2ccc(F)cc2Cl)c1 32609895 YFFLBMWIQKWMPG-UHFFFAOYSA-N 378.766 4.495 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1C 33731425 NARNUXMNQNYCHC-KRWDZBQOSA-N 396.512 4.250 0 40 GIAB CCn1nc(C)cc1-c1nn2c(Cc3c(Cl)cccc3Cl)nnc2s1 36358777 KUOGMYBDXZCXCM-UHFFFAOYSA-N 393.303 4.275 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNc2nc3ccccc3nc2Cl)C1 40434393 YRVZVURHHYSPTM-ZDUSSCGKSA-N 376.888 4.342 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc2cc[nH]c2c1 44836613 ISRVWQVSGZKCLV-UHFFFAOYSA-N 398.216 4.337 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3Cl)n[nH]2)c(OC)c1 57413008 GCRVNCUNQLEADX-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1ccn(-c2cccc(F)c2)n1 60278549 NRBOQSGBSXWOMZ-UHFFFAOYSA-N 389.217 4.076 0 40 GIAB O=C(NCc1ccccc1Cl)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 72062319 TVOGEVCJEBVGRG-UHFFFAOYSA-N 395.772 4.261 0 40 GIAB CCC[C@@](C)(CCCNC(=O)c1cc(C(C)C)n(C(C)(C)C)n1)C1OCCO1 72306522 KJSWIVAARDRRQB-QFIPXVFZSA-N 393.572 4.451 0 40 GIAB CCO[C@@H](C)c1nc(C)c(C(=O)O[C@@H](CCN(C)C)c2cccs2)s1 72310682 TWJWBXDPMGUFDZ-KBPBESRZSA-N 382.551 4.460 0 40 GIAB O=C(Nc1cccc(Cl)c1F)c1nnn(-c2ccccc2)c1-c1ccccn1 77199871 MIGCSBGKVAMENU-UHFFFAOYSA-N 393.809 4.374 0 40 GIAB CC(C)Nc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl 78999501 ITQHCLGFQBOXOZ-NSHDSACASA-N 396.274 4.393 0 40 GIAB C[C@H](OCC(F)(F)F)C(=O)Nc1ccc(N2CCc3sccc3C2)cc1 84037613 JLIQXKNOVUVGFQ-LBPRGKRZSA-N 384.423 4.217 0 40 GIAB CC(=O)Nc1nc(CN2CCc3ccccc3[C@@H]2Cc2ccccc2)cs1 89265676 HQCKQIFVDVSOQO-NRFANRHFSA-N 377.513 4.444 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2nc(-c3ccccc3)cs2)cc1F 95955003 WLFNKOAXDWZIEH-UHFFFAOYSA-N 392.459 4.373 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)NCC1CC1 96053087 KTGWTPBKIWOVKL-HXUWFJFHSA-N 394.515 4.097 0 40 GIAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2Br)CC1 100809778 RWNCOMMJZGEEHM-BETUJISGSA-N 397.313 4.015 0 40 GIAB CC(C)(C)S[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 204803427 YHIOBQDIKPJXJB-SFHVURJKSA-N 385.485 4.468 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 219237677 JNUPAPYDKZPHKK-UYAOXDASSA-N 380.532 4.424 0 40 GIAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)[C@@H]3C[C@H]4C=C[C@H]3C4)C2)n1 220814129 GFNNQHQKCPKIRA-HLNWXESRSA-N 377.488 4.038 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 222505278 KGVWGJVNPJEPCA-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223340192 KQTAYDFZWDVVRD-OALUTQOASA-N 380.517 4.404 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 224074846 PDRLXRVZEQRZOZ-HSZRJFAPSA-N 394.559 4.304 0 40 GIAB CCC(CC)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224213504 RTGCRCZGRYUROQ-UHFFFAOYSA-N 388.533 4.047 0 40 GIAB Cc1cc(C(=O)NC(C)(C)C)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224214031 MMJAVGRNQBTBRX-UHFFFAOYSA-N 394.924 4.002 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224517392 YLXZJHQCKAJLPM-OAQYLSRUSA-N 398.572 4.358 0 40 GIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225041347 JKIYKSZEWDNTNJ-IBGZPJMESA-N 398.572 4.155 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCC[C@@H](C)C1 225853820 GAKAKFWPUDKLNO-QVKFZJNVSA-N 377.481 4.186 0 40 GIAB COc1ccc(NC(=O)C2(C3(C(=O)N4CCCCC4)CC3)CC2)c2ccccc12 225926558 UBIOLMNTGIVLAR-UHFFFAOYSA-N 392.499 4.360 0 40 GIAB NC(=O)c1cc(Br)c2[nH]c(-c3ccc(Cl)cc3Cl)nc2c1 226344743 FTPMZEKFBOSSQN-UHFFFAOYSA-N 385.048 4.398 0 40 GIAB OCc1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 236503707 GPANETDRRXCPAO-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409148498 QBBBCRVKIFSIDK-AWNIVKPZSA-N 398.223 4.374 0 40 GIAB O=C1N/C(=C/c2ccccc2Br)C(=O)N1c1ccc(Cl)cc1 409220527 BAVAOEJZLHCMMM-NTEUORMPSA-N 377.625 4.200 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCC 409249745 LFSPUGHJEKQROW-RVDMUPIBSA-N 399.896 4.210 0 40 GIAB Clc1cc(CN[C@@H](c2nc[nH]n2)C2CCCCC2)cc2c1OCCCO2 565398492 GOVPLYLNTBTYBL-QGZVFWFLSA-N 376.888 4.031 0 40 GIAB CC(C)(C)c1ccc(N2CCC(NC(=O)N3CC[C@@]4(CCCOC4)C3)CC2)cc1 585082981 HSDYFGBBCOYPGB-DEOSSOPVSA-N 399.579 4.165 0 40 GIAB CC[C@@H](CNC(=O)N1CCC[C@H](OC)CC1)Cc1cccc(Br)c1 679971855 VCENKMJSIWQLRD-QAPCUYQASA-N 397.357 4.228 0 40 GIAB C[C@@H](Cc1cccc(O)c1)NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1 1117849854 AEDWMUHLTJLGNF-NSHDSACASA-N 378.350 4.133 0 40 GIAB O=C(c1ccc(N2CCCCCC2)cc1)N1CCC(Oc2ncccc2F)CC1 1128568974 LEGPTLHOIWPUFG-UHFFFAOYSA-N 397.494 4.285 0 40 GIAB c1cncc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)c1 1501040369 LVYRMDVGJAUFJK-UHFFFAOYSA-N 383.546 4.450 0 40 GIAB COc1ccc(-c2nc(-c3cc(C)[nH]c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547208778 IMGTYOJPSZFBCH-UHFFFAOYSA-N 391.427 4.331 0 40 GIAB biogenic C[Si](C)(C)CCOCn1c(C=O)cc(Br)c1Br 1625364174 CTPSEPNXHKEDGU-UHFFFAOYSA-N 383.156 4.138 0 40 GIAB Cc1cc(S(=O)(=O)Oc2ccc(Cl)cc2)c(C)cc1Br 1660442953 VCABRNAXMKPIBH-UHFFFAOYSA-N 375.671 4.487 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)OCC(C)C)CC2)oc1C 2056225636 VFLRTTVGYHBOJK-IBGZPJMESA-N 390.524 4.396 0 40 GIAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C(C)C 798263 KLTKBOQJOUIGET-UHFFFAOYSA-N 377.462 4.204 0 40 GIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccccc3)C1=O)OCO2 1006135 WEHUIIPGNMIWMZ-GIJQJNRQSA-N 383.425 4.051 0 40 GIAB CCN(CC)CCN(C(=O)Cc1cccc2ccccc12)c1ccccc1N 1722346 ADUSWTAKQAFGGV-UHFFFAOYSA-N 375.516 4.340 0 40 GIAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2091923 LNWPMXUPDMLUGL-HNNXBMFYSA-N 389.448 4.009 0 40 GIAB biogenic Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc3ccccc23)cc1 2332015 KAXDQRAMTCIBFM-UHFFFAOYSA-N 396.512 4.188 0 40 GIAB NC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1 3295454 RGBFTGQQBYEJMS-UHFFFAOYSA-N 380.444 4.265 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc(Br)cc1 3343365 ZVJDJEAEVTZULW-UHFFFAOYSA-N 389.579 4.420 0 40 GIAB O=C(COC(=O)Cc1ccccc1F)Nc1ccc(Oc2ccccc2)cc1 3370763 PSUYIZPGRNYWFZ-UHFFFAOYSA-N 379.387 4.342 0 40 GIAB COc1cc2[nH]c(=S)n(Cc3cccc(C(F)(F)F)c3)c(=N)c2cc1OC 4049783 NCNTVFAZQPYULA-UHFFFAOYSA-N 395.406 4.263 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)c(Cl)c1 4122587 WNVQASCNVINDTR-UHFFFAOYSA-N 398.713 4.241 0 40 GIAB COc1ccc(-c2c(C)c3ccc(OC(=O)C(C)C)cc3oc2=O)cc1OC 4340133 DENILZSDCVMSEI-UHFFFAOYSA-N 382.412 4.347 0 40 GIAB biogenic CC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1 4359400 UIFFJLWXFUVFKO-UHFFFAOYSA-N 395.528 4.324 0 40 GIAB Cc1ccccc1C(=O)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1 4367885 UTHRILSMKXFJAU-UHFFFAOYSA-N 385.419 4.053 0 40 GIAB C[C@]12C[C@H](NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2 4852801 GUKNKGAMRPRIQK-YOEHRIQHSA-N 395.203 4.497 0 40 GIAB CCC(CC)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 4937612 ZXCGKIDKBHDMLO-LLVKDONJSA-N 379.551 4.320 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(C)cc2)NC(=S)N1 4953309 WONCAOODBUDGSR-GOSISDBHSA-N 385.920 4.388 0 40 GIAB O=C(O)COc1cccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1 4954225 MBUYVZBRJFQOSS-OVCLIPMQSA-N 389.816 4.044 0 40 GIAB CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cccc(OC)c3)=NN12 5092462 MIMZYZIQXOUVCL-QFIPXVFZSA-N 391.515 4.441 0 40 GIAB CC(C)C(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 5099659 BOXQDXFNMCNHFG-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB Cc1ccccc1OCCCCn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 5183175 NIUNMYDIGORBIS-AWEZNQCLSA-N 383.517 4.145 0 40 GIAB CCCC[C@H](CC)CN[C@H](CC(=O)Nc1ccccc1Br)C(=O)O 5258469 BUYLNWKMJRDLDH-XJKSGUPXSA-N 399.329 4.037 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)Cc1ccccc1 6549629 XKEISZUXJSRUSJ-MRXNPFEDSA-N 392.528 4.284 0 40 GIAB COc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 6679361 XKAJOWUWFYBNEJ-LIRRHRJNSA-N 379.485 4.353 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSc1ccccc1 8361156 RDLBSMDHVHGXRP-CYBMUJFWSA-N 380.307 4.125 0 40 GIAB Cc1cc(Br)c(-c2nc3ncccc3o2)c(Br)c1N 8702053 VBDAUIFDAVAVOX-UHFFFAOYSA-N 383.043 4.305 0 40 GIAB COc1ccc(-c2noc(CN(C(=O)/C=C/c3ccccc3)C(C)C)n2)cc1 9095263 KWORMUGNVCFOEO-NTEUORMPSA-N 377.444 4.196 0 40 GIAB Brc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1 10312045 TZADKXRSAWGEEP-UHFFFAOYSA-N 387.262 4.194 0 40 GIAB O=C(NCCC1=CCCCC1)C(=O)NCCC(c1ccccc1)c1ccccc1 10326727 QBDUUPSLWMZTTC-UHFFFAOYSA-N 390.527 4.332 0 40 GIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2)cc1 10337832 STQFYEZCHKYDPR-UHFFFAOYSA-N 398.459 4.044 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1ccc(F)cc1 10656646 LLURBQPKQDPIAR-SFHVURJKSA-N 383.810 4.478 0 40 GIAB COc1ccc(Oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC)cc1 11292343 FEKYECWRECTBJE-UHFFFAOYSA-N 393.395 4.477 0 40 GIAB CCCCc1nc(CN2CCC[C@@H](n3c(=O)oc4ccccc43)C2)c(Cl)[nH]1 12087605 GFEFUVVJEPGDJP-CQSZACIVSA-N 388.899 4.151 0 40 GIAB COc1ccccc1CC(=O)N[C@@H](CC(C)C)c1nc2cccnc2n1C(C)C 12114114 AOMXCKWHZGGXPC-IBGZPJMESA-N 394.519 4.467 0 40 GIAB Cc1c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)oc2cc(O)ccc12 12409226 ZIBDIGHMQYPROA-UHFFFAOYSA-N 377.318 4.007 0 40 GIAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3cc(C)no3)nc2c1 12422308 LUSPDHCYOCQPMC-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB O=C(CCSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(F)c(F)c1 12762793 CTGFXNSJGRICES-UHFFFAOYSA-N 379.363 4.275 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(OC)c1 12984505 IVXZFRCWVYTUAF-AVRDEDQJSA-N 396.531 4.335 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 14006270 HRDCCMANGUJSJZ-INIZCTEOSA-N 396.487 4.164 0 40 GIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14006304 PFLLNNXAQZCMAU-KRWDZBQOSA-N 396.487 4.117 0 40 GIAB Fc1ccccc1OCc1nn(CN2CCc3sccc3C2)c(=S)o1 14238592 KIKPJGHQYHNYOO-UHFFFAOYSA-N 377.466 4.001 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc(NC(=O)C2CC2)cc1 14900869 SPSFMOFQAXNPCA-UHFFFAOYSA-N 375.428 4.180 0 40 GIAB O=C(/C=C/c1cccs1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 15195897 LZMLIRLKXRKCJS-BQYQJAHWSA-N 380.435 4.125 0 40 GIAB CCN(C(=O)Cn1c(CN2CCCCCC2)nc2ccccc21)c1ccccc1 15831912 MSGNHYYQIMAUPG-UHFFFAOYSA-N 390.531 4.465 0 40 GIAB COc1ccc(CN2CCC(O)(c3cccc(C)c3)CC2)cc1CN1CCCC1 19234514 AYQRVNDPFXLKEY-UHFFFAOYSA-N 394.559 4.083 0 40 GIAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(C3CCCCC3)CC[C@@H]21 19405000 NUAVZRRGZHPGER-FKBYEOEOSA-N 395.572 4.406 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)N2CC[C@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 19578061 ORYCSJPBORVCBS-KUHUBIRLSA-N 396.922 4.354 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 20453595 DMVQCWXJKCDADD-KRWDZBQOSA-N 396.487 4.117 0 40 GIAB Cc1cc(I)ccc1NC(=O)[C@@H](C)Oc1ccccc1C 20456479 MGJQISPZZJUOBF-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB CCc1ccc(OC[C@@H](O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 21473991 LQGHLWOCGXHIEZ-IBGZPJMESA-N 396.556 4.478 0 40 GIAB C[C@@H](Cn1cc(Br)cn1)C(=O)Nc1ccc(Cl)cc1Cl 28235791 JMXGCLPCPYGPHU-QMMMGPOBSA-N 377.069 4.227 0 40 GIAB O=C(NCc1ccccc1)C1CCN(CCOc2ccc3ccccc3c2)CC1 29171227 UPHBEYOMWCNPEW-UHFFFAOYSA-N 388.511 4.247 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(Br)ccc1F)c1ccccc1 29192779 UEMDDXHXESYRAW-GOSISDBHSA-N 393.300 4.401 0 40 GIAB Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1C1CCCCCC1 30822904 IFCPPOWASRFTLP-UHFFFAOYSA-N 394.500 4.294 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 30943486 PYLHRUMKXGJDGR-QGZVFWFLSA-N 385.895 4.149 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)Cc1cccs1 31526959 UMYWXGBOOBHLRW-UHFFFAOYSA-N 377.872 4.366 0 40 GIAB Cc1ccc(-n2ncc([C@H](C)NC(=O)c3cnn(Cc4ccccc4)c3)c2C)cc1 31563470 PMXOSPOKAWHATB-SFHVURJKSA-N 399.498 4.225 0 40 GIAB CC1=NN(c2ccc(C(=O)N3CCC(OCc4ccccc4)CC3)cc2)CC1 40132033 KVSFSZBIESUPJD-UHFFFAOYSA-N 377.488 4.094 0 40 GIAB CC[C@H](C(=O)Nc1nn2c(-c3ccc(C)c(F)c3)nnc2s1)c1ccccc1 41076569 STNNSIHYDTTWNN-HNNXBMFYSA-N 395.463 4.433 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)c2cccc(COC)c2)cc1 44625225 OVIIDIVJKPYHJA-MRXNPFEDSA-N 383.492 4.198 0 40 GIAB CC(C)(C)[C@H](NC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccs1 48275409 PRPAGXVWNQEUFD-LJQANCHMSA-N 399.516 4.306 0 40 GIAB COc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1 57263068 BMHCRHJBQUMGFD-UHFFFAOYSA-N 380.891 4.108 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2SC[C@@H]2CCCO2)cc1F 57892173 RMAQRFZHDCXUHS-INIZCTEOSA-N 389.492 4.378 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1cccc(Cl)c1)c1c(F)cccc1F 66272551 QREZQHUMMSTWEK-GTNSWQLSSA-N 380.822 4.063 0 40 GIAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N(C)Cc2cccs2)c1 68787333 HYNCVHDYGCUYDW-UHFFFAOYSA-N 386.546 4.005 0 40 GIAB O=C(Nc1nc(-c2cccc(Oc3ccccc3)c2)ns1)c1cnns1 70971692 AWJCUIASHNYIFC-UHFFFAOYSA-N 381.442 4.101 0 40 GIAB CCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)Nc1cccc(C(C)=O)c1 72305821 ZZPUGGRLYWPRJQ-UHFFFAOYSA-N 377.485 4.094 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)CC(F)(F)F)cc1 72306861 LWNQQOQTKYOGFQ-UHFFFAOYSA-N 391.798 4.237 0 40 GIAB COc1ccccc1OCC(=O)Nc1ccc(Oc2cccc3[nH]ccc23)nc1 72400639 IXEGKVXEYJMECH-UHFFFAOYSA-N 389.411 4.381 0 40 GIAB CC(=O)N1CCCCC[C@@H]1C1CCN(Cc2ccc(F)c3cccnc23)CC1 84718325 SAAZBRKPVOBQMP-JOCHJYFZSA-N 383.511 4.377 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(Oc4cccnc4)nc3)c2)cs1 95444835 YREYYCISQJMWKN-UHFFFAOYSA-N 377.429 4.281 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@@H]1CN1CCCC1 95956049 IKHWAGSXLRGKEH-PMGBHYCQSA-N 386.845 4.459 0 40 GIAB CC(C)(C)NC(=O)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1 96154635 IQWKQTLXCWYBHX-UHFFFAOYSA-N 384.505 4.470 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H]2C(=O)N(C)C)sc1-c1cccc(Cl)c1 102325094 NLLXFTYCHMNWGG-OAHLLOKOSA-N 376.909 4.070 0 40 GIAB CC(C)c1noc2ncc(C(=O)NCc3ccnc(N4CCCCCC4)c3)cc12 107181453 GEFACJOYDMVPEM-UHFFFAOYSA-N 393.491 4.052 0 40 GIAB O=C(Nc1ccsc1-c1nc(C2CC2)no1)c1ccc(C(F)(F)F)nc1 206668319 BQYHISAGMIOCDE-UHFFFAOYSA-N 380.351 4.342 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3cccnc3)N21 222684962 MGGQBKSGUYMUQF-DUXKGJEZSA-N 389.528 4.306 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222784952 HJSPIDUOLRDGNU-MRXNPFEDSA-N 386.923 4.215 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2cccc(Cl)c2)c(Cl)c1Cl 223717921 QJZFHEDRBQKMBP-UHFFFAOYSA-N 394.707 4.476 0 40 GIAB CC1CCN(C(=O)CCc2ncc(-c3ccc(Br)cc3)o2)CC1 224879399 AKXCOCNEDZFYHO-UHFFFAOYSA-N 377.282 4.295 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224974541 GDFPULZAMUWDIT-ZWKOTPCHSA-N 384.545 4.111 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224994543 NBUYNQBYCQVAKI-SJORKVTESA-N 386.923 4.215 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 225193986 UGZKFMCAIQDYQU-LJQANCHMSA-N 398.522 4.319 0 40 GIAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@H]1COc2ccccc2O1 225279532 FRALHJPPHRFHIZ-RBUKOAKNSA-N 383.488 4.098 0 40 GIAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1 225966436 SGZOWUZFNLFMQS-UHFFFAOYSA-N 383.565 4.085 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253534308 DGABKXLVXPYZII-YDOAPMJWSA-N 392.580 4.478 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@@H]2CCCCN2C(=O)c2scnc2C)n1 257271972 NANWCOGNUCMNDD-INIZCTEOSA-N 397.504 4.189 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1)C1CC1 260814607 LGMVHJPGLDJGPJ-WZONZLPQSA-N 388.552 4.474 0 40 GIAB c1cncc(CNc2ncc3c(n2)-c2ccccc2CN(Cc2ccoc2)C3)c1 306130086 IVYLMKSQNONMNH-UHFFFAOYSA-N 383.455 4.260 0 40 GIAB O=C(CCc1cccc(Cl)c1)NC[C@H](O)c1ccc(-c2ccsc2)o1 390830061 IMHHUDJQHBOIEU-INIZCTEOSA-N 375.877 4.444 0 40 GIAB COc1ccc(-c2csc(NC(=O)C(Cl)(Cl)Cl)n2)cc1OC 408622005 OYLRWJWIDSFEEA-UHFFFAOYSA-N 381.668 4.136 0 40 GIAB CCc1noc2ncc(C(=O)NCc3ccccc3CN3CCCC[C@@H]3C)cc12 617460647 MXFXRFBSZFXJKL-INIZCTEOSA-N 392.503 4.090 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@]2(C)Cc2ccc(F)c(F)c2)cc1 1535450579 LVMULYJRZQZFIJ-QHCPKHFHSA-N 398.453 4.004 0 40 GIAB CC1(C)C[C@@](CCNC(=O)c2ccccc2C(=O)O)(Cc2ccccc2)CCO1 892464 HKOFUQLUQLQORX-XMMPIXPASA-N 395.499 4.323 0 40 GIAB biogenic COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c1 937227 RHORLLIEQJWKQI-UHFFFAOYSA-N 391.423 4.166 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1C 1265024 QRFYDNJKEDJCRK-UHFFFAOYSA-N 377.396 4.188 0 40 GIAB COc1cc(OC)cc(-c2cc3nc4c(c(NCC5CC5)n3n2)CCCC4)c1 1341782 HRMQAHDMNURZSK-UHFFFAOYSA-N 378.476 4.114 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 1652116 YKSRORNBSOUINN-OTPXZMOZSA-N 382.671 4.030 0 40 GIAB CCCc1nc2oc3c(NCCCOC)ncnc3c2c2c1COC(C)(C)C2 2203496 WBJPKHKKHNXLRM-UHFFFAOYSA-N 384.480 4.023 0 40 GIAB CCO[P@](=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NC 3200412 DUVNWVHMNUIDFO-RUZDIDTESA-N 376.780 4.302 0 40 GIAB COc1ccc(OC)c(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCS2)c1 3228740 UREBHOUXGDLCHT-UHFFFAOYSA-N 391.880 4.499 0 40 GIAB aggregator CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Oc1ccccc1 3380254 JCNHLODBGMNKIG-UHFFFAOYSA-N 375.424 4.294 0 40 GIAB Cc1cccc(OC[C@@H](O)CN2CCC(c3nc4ccccc4s3)CC2)c1 3381035 UHZQVPWZXXLSNV-SFHVURJKSA-N 382.529 4.224 0 40 GIAB O=C(Nc1nccs1)c1ccccc1SCC(=O)N1CCc2ccccc21 3407185 HUNNZYKJKWPZBE-UHFFFAOYSA-N 395.509 4.077 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1)C(N)=O 3457810 FYASGCQOLRIJSL-HNNXBMFYSA-N 394.544 4.257 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)cc1 4036348 IADSHEXRYWRUPE-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB CCCCC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 4077891 DHOLVBYOTCNQRS-UHFFFAOYSA-N 378.523 4.014 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c(C)c1 4130269 WZOWHAZNAHIWNF-UHFFFAOYSA-N 386.452 4.168 0 40 GIAB CC(C)(C)NC[C@@H](O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1 4213026 VJJOKWOJJZKXNV-QGZVFWFLSA-N 393.524 4.011 0 40 GIAB in-man CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2cc1OC(C)=O 4247033 HTTVYKXJCQENKW-UHFFFAOYSA-N 376.412 4.143 0 40 GIAB biogenic,in-vitro CCOc1ccccc1C(=O)NCCSc1ncc(-c2ccc(OC)cc2)[nH]1 4315460 JQQLDWDYJSWVKH-UHFFFAOYSA-N 397.500 4.006 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 4614568 NFRJUVNFBKAFLS-IUIKQTSFSA-N 396.413 4.080 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)o1)C12CC3CC(CC(C3)C1)C2 4828347 NUUZXLRVJBPKGX-PGBBXINNSA-N 387.505 4.143 0 40 GIAB Cn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccccc1F 5314499 JYZZKXAZTZXIOA-UHFFFAOYSA-N 391.855 4.338 0 40 GIAB Cc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)C)c(Cl)nc2c1 5350648 FYDRLFMXUIEZSK-UYRXBGFRSA-N 393.874 4.056 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)c1 5454002 GBRKMRYUPYMXCU-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB Cc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1 5988544 KYKZTLIBFCLEHX-UHFFFAOYSA-N 398.466 4.466 0 40 GIAB Cc1ccc(CN(C)C[C@@H](O)CO[C@H](c2ccccc2)c2ccccc2C)o1 6082990 ALFNPRBMXJTCFF-ZJSXRUAMSA-N 379.500 4.495 0 40 GIAB CCc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)OCCO4)n2)cc1 6168889 QWJVVUBEMLEVIU-UHFFFAOYSA-N 380.469 4.325 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(Br)cc1Br 6248964 MXCGGFUISNEJRG-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 6362262 YNHSVNFMUVOXTB-UHFFFAOYSA-N 394.496 4.367 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1O 6793884 YAIPSZJHPPKLMW-FRKPEAEDSA-N 393.823 4.430 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)c1cc(Br)ccc1Cl)OCO2 6880856 COHBFBMCWKMQTG-UHFFFAOYSA-N 396.624 4.286 0 40 GIAB COc1ccc(CN(C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)C2CC2)cc1 7116243 KBLRUTRVJOJQCR-HSZRJFAPSA-N 390.483 4.150 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)n1C(C)C 7287814 UOEFRHHGJZIPPK-UHFFFAOYSA-N 393.281 4.244 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCc3ccccc3C2)c1 7335485 LYBAKJGKXPLLLU-UHFFFAOYSA-N 399.494 4.244 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3cccc(Br)c3)n2)cc1 7382056 IETNWXCFQYBUJX-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCC1CCCCC1 7763847 LQEWZORHLFEYBP-UHFFFAOYSA-N 390.578 4.054 0 40 GIAB COc1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1OC 8276630 FUROWOFJISDXRM-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB Cc1cc(C)cc(CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1 8327718 RIHYXYQVLWKUBC-LJQANCHMSA-N 387.277 4.033 0 40 GIAB COc1ccc(OC)c(C(=O)CN(C2=NCCCS2)c2ccccc2C)c1 8415684 BJYBVGJYEZOXOL-UHFFFAOYSA-N 384.501 4.194 0 40 GIAB COc1ccc2c(CC(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)coc2c1 8725293 NWQWYQPGACNOTB-OAHLLOKOSA-N 375.428 4.047 0 40 GIAB O=C(NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1cc(Cl)ccc1Cl 8983704 PVIXVVNAYFCPNW-LLVKDONJSA-N 397.689 4.430 0 40 GIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 10112022 TXRIAYNYBKQAPN-OAHLLOKOSA-N 388.533 4.155 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N1CCC[C@H]1c1nc2ccccc2s1 10495749 LNIYCNHYMUKJMH-HNNXBMFYSA-N 380.441 4.100 0 40 GIAB C[C@H]1CCc2nc(NC(=O)COc3ccc(Br)cc3)sc2C1 11917349 ZWMGTBFOACCRDR-JTQLQIEISA-N 381.295 4.048 0 40 GIAB Cc1ccc(-c2cc([C@@H]3CCN(C(=O)CC[C@@H](O)c4ccccc4)C3)[nH]n2)cc1 12088165 XXYJYZJARQAEES-NFBKMPQASA-N 389.499 4.215 0 40 GIAB CSc1cccc(NC(=O)c2cc(O)c(OCc3ccc(F)cc3)cn2)c1 12169085 CXQKMICVIRDYEE-UHFFFAOYSA-N 384.432 4.480 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1 12219346 CVVJZVZWYOATCE-OBHPCNEJSA-N 383.446 4.345 0 40 GIAB Cc1cnc2c(S(=O)(=O)Nc3ccc(Br)cc3F)cccc2c1 12536456 BYDOMYAYCMZHEN-UHFFFAOYSA-N 395.253 4.246 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1c(F)cccc1F)O[C@H](C)C2 12536675 SAUIWTMOCVUBDR-NEPJUHHUSA-N 376.403 4.126 0 40 GIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCc4ccccc4C3)c2C)cc1 12771823 HFBSUFXMRCVNPL-OUKQBFOZSA-N 385.511 4.455 0 40 GIAB Cc1[nH]c2ccc(C(=O)NC3CCN(C(=O)Nc4ccccc4)CC3)cc2c1C 12798407 ORSGCNMMAFQHIY-UHFFFAOYSA-N 390.487 4.211 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(C)cc2s1 12897271 HKUDKTMCQWWOIQ-MRXNPFEDSA-N 399.541 4.095 0 40 GIAB COc1cc(/C=C/C(=O)Nc2cc(F)ccc2OCC(F)(F)F)cc(OC)c1 12902983 LFBDAFLQMJFBFW-ZZXKWVIFSA-N 399.340 4.436 0 40 GIAB CC[C@@H](/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O 13142718 MSOJOKQYWZTZTD-WKRZDEFASA-N 381.428 4.189 0 40 GIAB Cc1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944770 ROXIEETXFQTUDS-INIZCTEOSA-N 395.890 4.159 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCc1ncc(-c2ccccc2F)o1 14069724 UVNJMHZZAQVUKP-UHFFFAOYSA-N 397.406 4.019 0 40 GIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 15340178 RWCKWKLCMXTAQC-QGZVFWFLSA-N 394.496 4.003 0 40 GIAB CCOc1ccc(-c2cc(NC(=O)c3noc4c3CCCC4)on2)cc1OCC 15726858 MWKRPBHZWJHMEJ-UHFFFAOYSA-N 397.431 4.258 0 40 GIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 15746568 HIWOMLWBWRGNCA-IDTSFGKNSA-N 376.865 4.149 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)Cc1ccccc1 19017500 UJIJKCOGHOJLPU-ARNLJNQMSA-N 390.527 4.015 0 40 GIAB COc1cc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)o2)cc(OC)c1OC 20495975 JLFOVYCMPQUWQJ-UHFFFAOYSA-N 397.431 4.138 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 22509938 WSSJWPWJOIURMM-UHFFFAOYSA-N 381.657 4.057 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccc(-n3cccn3)cc2)cc(Cl)c1OC 24586902 FBOHMBYPSWDDCF-RUDMXATFSA-N 383.835 4.195 0 40 GIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1SC(F)F 24925397 VSXXMJCBEXTFIM-LBPRGKRZSA-N 380.416 4.255 0 40 GIAB c1cncc(-c2nnc(SCc3nc(-c4ccsc4)no3)n2C2CC2)c1 25045935 BVHBRSWAGJGQGK-UHFFFAOYSA-N 382.474 4.079 0 40 GIAB COc1ccc2nc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)sc2c1 27936902 CDDZRBRUERFZFC-UHFFFAOYSA-N 396.394 4.036 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)C1 27972068 SPCUFRWGEGJNRC-SFHVURJKSA-N 375.472 4.459 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc(Cl)c1)Cc1ccco1 32594221 VALFIICGCFATCF-FQEVSTJZSA-N 383.831 4.302 0 40 GIAB Cc1noc(C)c1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 32753363 FGLBXBUMCYBEMF-UHFFFAOYSA-N 397.469 4.477 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1 32842508 YMTNJDJKWSNDFF-MRXNPFEDSA-N 390.439 4.245 0 40 GIAB CC[C@H](C)c1ccc([C@@H](NC(=O)N2CCN(c3cnccn3)CC2)C(C)C)cc1 32891568 NWHNCEJYCKUBGO-AVRDEDQJSA-N 395.551 4.219 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)sc2c1 32906234 AANSZEORFIIAQI-UHFFFAOYSA-N 397.456 4.446 0 40 GIAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@@H](C)c1ccccc1C 32908160 XUGYXNFVASEUPC-ZDUSSCGKSA-N 383.517 4.143 0 40 GIAB COc1ccccc1-c1csc(-c2nnn(-c3cccc(Cl)c3)c2N)n1 33265164 RBBBSTGNHDICAH-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB CCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1 36620469 NZVJIFSQRKEPSP-GOSISDBHSA-N 392.908 4.214 0 40 GIAB COc1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1C 36623722 JNVKBUHEPKMFTE-UHFFFAOYSA-N 380.444 4.173 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1O 40312468 FUBSCPNXWULGMJ-AWEZNQCLSA-N 378.384 4.013 0 40 GIAB biogenic C[C@@]12C[C@@H](NC(=S)N1c1ccccc1)c1cc(Br)ccc1O2 40374164 LSHRLGZBKVOISS-RHSMWYFYSA-N 375.291 4.384 0 40 GIAB CC(C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Cl)c1 42783110 AICXMSZWIVHWON-ZFWWWQNUSA-N 383.872 4.305 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)N1CCC[C@@H]1c1nc2ccccc2s1 43026963 HCBZQVYYTGJYEU-MRXNPFEDSA-N 377.473 4.219 0 40 GIAB COc1ccc([C@@H](C)NC(=O)Nc2cc(C)nn2Cc2ccccc2)cc1OC 47485748 MKILMZGMINLGOR-MRXNPFEDSA-N 394.475 4.140 0 40 GIAB c1csc(-c2nnc(Sc3nc4ccccc4o3)n2C[C@@H]2CCCO2)c1 51160609 XQHYSTYHHIQNBE-LBPRGKRZSA-N 384.486 4.478 0 40 GIAB CCN(C(=O)NCCc1cc(OC)ccc1OC)[C@H](C)c1cccc(OC)c1 54759746 GNHJCKIJLUDLCO-MRXNPFEDSA-N 386.492 4.048 0 40 GIAB Cc1nc2ccc(C(=O)N[C@H](c3ccc(F)cc3)[C@H]3CCCO3)cc2nc1C 55945365 LGSGLYCNNQVDSU-NHCUHLMSSA-N 379.435 4.036 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)n[nH]2)c(OC)c1 57413024 JZTJDEZYCFAECD-UHFFFAOYSA-N 391.349 4.365 0 40 GIAB CCOC(=O)c1c(CN(C)Cc2ccc3c(c2)OCO3)nc2ccccc2c1C 57704179 JAYPWDIDAWMKCI-UHFFFAOYSA-N 392.455 4.081 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2)cc1 58030647 GSWVVVSTYJXAGK-UHFFFAOYSA-N 394.496 4.083 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)NCc1ccc(CN2CCCCCC2)cc1 58407124 IXPNIMGJSAZCID-UHFFFAOYSA-N 390.531 4.188 0 40 GIAB COc1ccccc1Nc1ncccc1C(=O)N1CCC(n2cccc2)CC1 58430282 YWRZGCKPTHLGLL-UHFFFAOYSA-N 376.460 4.113 0 40 GIAB Cc1ccc(C)c2sc(NC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc12 61084700 MITANQQXTZVGEI-UHFFFAOYSA-N 389.521 4.499 0 40 GIAB FC(F)(F)Oc1ccc(Cc2nnc3sc(-c4ccsc4)nn23)cc1 61717783 ZGNFUORJITVRNQ-UHFFFAOYSA-N 382.392 4.404 0 40 GIAB C[C@@H]1Oc2ccccc2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O 64667498 JDBOKFZUFOXZIW-NSHDSACASA-N 389.333 4.070 0 40 GIAB O=[S@](C/C=C/c1ccccc1)Cc1cc2c(cc1Br)OCCO2 69807318 WYIKTHVVEXQIKL-ILHLOOHCSA-N 393.302 4.182 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)[C@H](C)C(=O)Nc3ccccc3)cs2)cc1 71801246 WLVBOSYMGZUOGI-PVPMGCCUSA-N 384.526 4.394 0 40 GIAB CC(=O)N1CCC(N2CCC[C@H](c3cccc(Cc4cccc(F)c4)n3)C2)CC1 72350207 VMYBPBJNWSZICO-FQEVSTJZSA-N 395.522 4.002 0 40 GIAB CCCn1c(SCc2nc(-c3cccc(F)c3)no2)nc2ccccc2c1=O 73679855 DLAZPXPPPSFYBS-UHFFFAOYSA-N 396.447 4.288 0 40 GIAB COC(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1ccccc1C(F)(F)F 77199996 AYWUVXJNVHAAJE-INIZCTEOSA-N 378.350 4.010 0 40 GIAB C[C@@H](c1ccc(F)c(Cl)c1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 78822149 KMXCDGBGQWXGCG-ZDUSSCGKSA-N 380.895 4.038 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)C(C)(C)[C@H](O)c2cccc(O)c2)cc1 95443952 JKRHBRRNPGBZLG-YCRPNKLZSA-N 399.487 4.147 0 40 GIAB CC(C)n1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)n1 95958933 PAPUIAOXOIMBBB-UHFFFAOYSA-N 392.488 4.240 0 40 GIAB CC[C@H]1CN(C(=O)c2cccc(-c3noc(C4CC4)n3)c2)c2ccccc2O1 95962137 PTVMIZYTUKGXLG-KRWDZBQOSA-N 375.428 4.432 0 40 GIAB CCC(=O)N1CCc2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2C1 96120185 IHPACFHCJUJCTE-UHFFFAOYSA-N 391.496 4.357 0 40 GIAB CCCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(S(=O)(=O)c2ccccc2)C3)cc1 101323106 LXUURPJFSCMILP-PMACEKPBSA-N 397.540 4.249 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 105123073 YFJLGJPRMYODMA-VQHMHIIYSA-N 398.938 4.365 0 40 GIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCc1ccc(C)cc1 107954053 NEBRIOURTORSOK-UHFFFAOYSA-N 380.517 4.137 0 40 GIAB COc1ccccc1C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C 195528857 PFEAOGPSDOLYCY-JZTRKIHISA-N 398.547 4.163 0 40 GIAB COc1ccc(CCC(=O)N2[C@H]3CC[C@H]2CC(SC)C3)cc1Br 206759168 SUFHRCLSSVDAGJ-KBPBESRZSA-N 398.366 4.275 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1 220753251 CTKXGMVIUZSRJD-AWEZNQCLSA-N 394.450 4.176 0 40 GIAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(O)c(Br)c2)S1 222581811 BIWQGFPRHSJLBX-VFVAKGGASA-N 390.306 4.139 0 40 GIAB O=C(Cc1cccc(Cl)c1)Nc1ccccc1C(=O)NCCc1ccccc1 224516332 NZTQSTLMOPLPME-UHFFFAOYSA-N 392.886 4.494 0 40 GIAB O=C(NCC1=CCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 224546283 SRDPVPLHXKBQAS-UHFFFAOYSA-N 391.353 4.278 0 40 GIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)NCCc1ccccc1 224874991 POIVIXFHGNSDKO-UHFFFAOYSA-N 399.288 4.396 0 40 GIAB CCOc1ccc(CNC(=O)c2ccc(OCC)c(OCC)c2)cc1OCC 225063215 FSXIPGAMMQLURE-UHFFFAOYSA-N 387.476 4.211 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225097364 NLJIMARZOUZLKB-UXHICEINSA-N 380.532 4.260 0 40 GIAB S=C(Nc1ccc(Cl)cc1Cl)N1CCN(C2CCSCC2)CC1 225215804 RLOBFVSBKSWDFH-UHFFFAOYSA-N 390.405 4.203 0 40 GIAB COc1ccc(-c2nnsc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 225762993 AXPHRCYQBXWBJF-UHFFFAOYSA-N 393.512 4.309 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(OCC)C2CC2)ccc1OCC(C)C 225836145 OVVBYSHKGMZQNP-NRFANRHFSA-N 377.481 4.042 0 40 GIAB CCOCCOc1ncc(NC(=O)C(CC(C)C)(CC(C)C)OC)cc1C 225885218 ABCITQXPOVYHPY-UHFFFAOYSA-N 380.529 4.221 0 40 GIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OCc2ccc(Cl)cc2)cc1 239274705 APHRIKPQAZBISP-IQGAEYHTSA-N 379.843 4.231 0 40 GIAB Cc1cc(Nc2nc(C)c(C)s2)cc([C@H]2CCCN(Cc3ncc[nH]3)C2)n1 257305393 SPUXCKMOWUJMCQ-INIZCTEOSA-N 382.537 4.310 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc2)cc1 408625063 HYUMGTSEYKGZIG-UHFFFAOYSA-N 389.423 4.369 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c1 408673907 WCLXZTZWKMSKDC-LVXYXVKQSA-N 390.483 4.481 0 40 GIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(C)C 408682389 XYYOIBNJWOPRJC-UHFFFAOYSA-N 379.547 4.030 0 40 GIAB Cc1cc(-c2noc([C@H](C)NC(=O)Nc3cc4c(cc3C)OCO4)n2)ccc1F 543767677 PMPTYYKDRMYSFB-LBPRGKRZSA-N 398.394 4.104 0 40 GIAB O=S(=O)(c1cnn(CC(F)(F)F)c1)N(c1ccsc1)C1CCCCC1 574470066 GWWUSTCCORXQOT-UHFFFAOYSA-N 393.456 4.035 0 40 GIAB COC(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)c1ccc(Cl)cc1 597514682 QVWBZWVNYFPNLE-ZIAGYGMSSA-N 379.806 4.080 0 40 GIAB CC(C)c1nccn1CC1CN(c2ccc3ccc(Br)cc3n2)C1 2087150037 PYUVOSJFZPSZPL-UHFFFAOYSA-N 385.309 4.454 0 40 GIAB CCOC(=O)c1oc2nc3c(c(-c4cccnc4)c2c1N)CCc1ccccc1-3 1035661 WPDKDQYUTGZMMT-UHFFFAOYSA-N 385.423 4.414 0 40 GIAB CCOc1ccc(NC(=O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1 1087997 GDUSRBYKPURGNO-UHFFFAOYSA-N 397.434 4.285 0 40 GIAB CCCCCC(=O)N1CC2(CC)CN(C(=O)CCCCC)CC(CC)(C1)C2=O 1821495 FUWJNTLMCGBHBY-UHFFFAOYSA-N 392.584 4.193 0 40 GIAB O=[P@](O)(CCC[P@](=O)(O)CCc1ccccc1)CCc1ccccc1 2310383 SNMHAILQMXTBHE-UHFFFAOYSA-N 380.361 4.403 0 40 GIAB O=C(COC(=O)c1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270210 DSHIQJNMFUPVHU-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCCc3ccccc32)C1 3333948 GAMIRFFUGOZVFB-SFHVURJKSA-N 382.891 4.172 0 40 GIAB CC(C)NC(=S)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)C(C)C 3414900 KALJAVUCCIWDSY-UHFFFAOYSA-N 395.878 4.291 0 40 GIAB CCC[C@@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC(C)C 3542926 UWIYGDVFPUPRFU-GFCCVEGCSA-N 395.594 4.128 0 40 GIAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CC 4087498 KLVRPUJJPLEHFJ-UHFFFAOYSA-N 376.570 4.023 0 40 GIAB Cc1cc(NC(=O)CS[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)no1 4108944 MKQOTFQZTDWJGC-NRFANRHFSA-N 393.468 4.010 0 40 GIAB CN(C)P1(N(C)C)=NC(c2ccccc2)=NC(C(Cl)(Cl)Cl)=N1 4277085 XDMBQPFRINGCRN-UHFFFAOYSA-N 380.647 4.285 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@H](C)C(=O)NC[C@H](C)OC(=O)[C@H](CC)CCCC 4428348 BUFBUWAALXANIF-MANSERQUSA-N 399.572 4.399 0 40 GIAB O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCCc1c[nH]c2ccccc12 4458605 PVKUMXHKDPEBLN-UHFFFAOYSA-N 385.467 4.074 0 40 GIAB O=C1N[C@H](c2cccs2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525920 QJFDGQQAYPZMQL-SFHVURJKSA-N 381.526 4.222 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(F)c2)n1 5240955 LLBNIPBZNAOYSB-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCCCC3)cc1 5361713 MYDOIQNULAPNRD-CQSZACIVSA-N 385.485 4.404 0 40 GIAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2cccc(F)c2)ccc1O 5419383 MEGDBMAHHNSLRU-VJBMBRPKSA-N 385.479 4.408 0 40 GIAB CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 5733708 IWCWQNVIUXZOMJ-RLLQIKCJSA-N 380.506 4.152 0 40 GIAB Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)nc1-c1ccc(Cl)cc1 5792481 LHSUKYIRRFGOMM-OSRDXIQISA-N 390.892 4.457 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 6232125 PSZSKLAJNDRUEG-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB CC(=O)Oc1ccc(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 6296349 PNNFGMMQVQDZOJ-UHFFFAOYSA-N 388.419 4.170 0 40 GIAB CCCCCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 6597304 PKTZNFBXULDYHW-QHCPKHFHSA-N 396.556 4.423 0 40 GIAB O=S(=O)(Nc1cccc(C2OCC3(CO2)C[C@H]2C=C[C@@H]3C2)c1)c1ccccc1 6659105 XUNUMEKTXQORBN-BXODDIGRSA-N 397.496 4.115 0 40 GIAB CSc1nc2ccc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)cc2s1 7016056 GHIFLXDZDCQCGI-IBGZPJMESA-N 384.482 4.129 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1OCC 7061669 FXEFCBNHKJZPAZ-UHFFFAOYSA-N 399.443 4.448 0 40 GIAB O=C(OCc1cc2c(cc1Br)OCO2)c1ccc2ccccc2n1 7166765 PROGGFZZPFWWGP-UHFFFAOYSA-N 386.201 4.083 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)NCc1cccs1 7228892 VXSHODCKRGPEBG-LLVKDONJSA-N 384.486 4.076 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1C1CC1 7617073 XJLMIMDJVKVFFN-UHFFFAOYSA-N 393.516 4.403 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccccc3Cl)n2)cc1 7759879 VLKHCMYQNREMOG-FMIVXFBMSA-N 383.835 4.070 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 8058132 MKRMNOUYQZFHBB-UHFFFAOYSA-N 385.407 4.067 0 40 GIAB CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2F)nc2ccccc21 8128320 WGLRTJSMVQYGKM-GFCCVEGCSA-N 375.444 4.304 0 40 GIAB O=C(O)c1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)cc1 8446598 UIRYQSWSMWFSBW-VGOFMYFVSA-N 386.382 4.393 0 40 GIAB O=C(Nc1nc(-c2ccc(Br)cc2)ns1)c1ccccc1F 8673398 VUHBPEJYJYSWEQ-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB aggregator CCCCc1nnc(SCCCOc2ccc(C=O)cc2OCC)n1CC 8731779 QFYKWJBDSVQGBR-UHFFFAOYSA-N 391.537 4.413 0 40 GIAB CCCC[C@@H](Sc1nnc(-c2ccc(C)cc2)n1C)C(=O)Nc1cc(C)on1 8734547 BDUWBAVYNHKYEB-MRXNPFEDSA-N 399.520 4.377 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccc(F)cc3)s2)cc1 8771391 PDMOXWBWGPUPQL-UHFFFAOYSA-N 398.463 4.473 0 40 GIAB COc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1 9458549 LKHJDEONZVTOPI-WJDWOHSUSA-N 385.876 4.214 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)c(OC)c1 9549931 UXGMBKBMBGWKFP-PXNSSMCTSA-N 387.863 4.024 0 40 GIAB O[C@H](COC12CC3CC(CC(C3)C1)C2)CN1CCC(Cc2ccccc2)CC1 10434669 VJUUVEOHITUAOC-WWNAGFPVSA-N 383.576 4.287 0 40 GIAB CCOc1ccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 10507773 PIBHLHAPRVQHDS-UHFFFAOYSA-N 388.471 4.469 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c(OC)c1 10856883 FAALIWPOOXHXTG-AATRIKPKSA-N 391.851 4.416 0 40 GIAB Cc1cc(N[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)ccc1Br 11154791 FAOPTURXLQIOTA-QGZVFWFLSA-N 377.257 4.328 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 11560372 ZBUVUNHPIPGBEZ-UHFFFAOYSA-N 386.480 4.194 0 40 GIAB CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc21 12180587 CQGBBRDWZRMSRF-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB Cc1nn(CCC(=O)Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)c(C)c1C 12193122 QBFIFSUKCJBOGR-UHFFFAOYSA-N 393.443 4.358 0 40 GIAB CCOc1ccc(N[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1OC 12517004 OKGFIWNYGSWYJQ-FQEVSTJZSA-N 381.432 4.182 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)CSc1nccn1-c1cc(C)cc(C)c1 12627661 TZZUMMUUAQDCOD-QGZVFWFLSA-N 395.528 4.467 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1cc(Cl)cc(Cl)c1 12752917 DNRPTGKBMUKQGC-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccccc2)c(C)s1 12755848 XCFJOTRCRXYAKF-LJQANCHMSA-N 391.496 4.030 0 40 GIAB COc1ccc(CC(=O)Nc2cccc(C3SCCS3)c2)c(OC)c1 12822066 UYXUDMUOFJLQOH-UHFFFAOYSA-N 375.515 4.364 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1Cl 12886633 HHQCGEVZBMPAHP-UHFFFAOYSA-N 396.668 4.445 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(Br)s1)c1ccc2c(c1)OCCO2 12987883 CSCTWWZRSLUCJC-MRXNPFEDSA-N 396.306 4.409 0 40 GIAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc21 13584009 INWSZQCCQKWWFS-UHFFFAOYSA-N 386.517 4.165 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1cccc2cccnc12 14256579 NZTGSZNJIXOUJD-UHFFFAOYSA-N 397.681 4.452 0 40 GIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)c1 14401583 DUOKKPAKCVEORN-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1ccccc1CCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 14603486 QRVLLJRRKSYSJL-UHFFFAOYSA-N 380.513 4.337 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2cc(C)c3ccccc3n2)cc1 16594857 PYJRPBXTMBMHPJ-UHFFFAOYSA-N 393.512 4.041 0 40 GIAB O=C(O[C@]1(c2nccc3ccccc23)C(=O)Nc2ccccc21)c1ccccc1 16951321 NLXGUYUPJOFWEE-XMMPIXPASA-N 380.403 4.288 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2csc(-c3ccc(C)cc3)n2)CC1 17334551 JGOQCXVEGGPJPQ-UHFFFAOYSA-N 393.512 4.090 0 40 GIAB Cc1ccc([C@@H](NC(=O)c2cc3ccc(N(C)C)cc3[nH]2)c2ccncc2)cc1 19136810 KNJNVZHACBKBSB-HSZRJFAPSA-N 384.483 4.457 0 40 GIAB CCc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)n(C)n1 19522181 CEYXTASMTJECNM-UHFFFAOYSA-N 394.422 4.301 0 40 GIAB CCN(CC)[C@@H](C(=O)N1CCC[C@@H](c2cc3cccnc3[nH]2)C1)c1ccccc1 19526306 GRPBCSADALTMPN-IFMALSPDSA-N 390.531 4.352 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 20196921 HPSMNRPVLFTMPT-UHFFFAOYSA-N 395.484 4.211 0 40 GIAB Cc1cccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)c1C 20767725 VDUOQRYEGQXBOF-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB CCS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3nc2C)cc1 23113831 UMNSLDUILXILEY-UHFFFAOYSA-N 388.876 4.243 0 40 GIAB Fc1ccc([C@H](CNc2ncnc3c2oc2ccccc23)N2CCOCC2)cc1 23381273 KTGWYBHPQMVZCR-SFHVURJKSA-N 392.434 4.001 0 40 GIAB O=C(c1ccccc1Nc1ccccc1)N1CCN(Cc2cccs2)CC1 23735863 VNYASVQTBQIJRZ-UHFFFAOYSA-N 377.513 4.450 0 40 GIAB C[C@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 23883536 HYZGXHHGMWODEO-NSHDSACASA-N 383.498 4.425 0 40 GIAB O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(F)cc1F 27933322 NUAOEHIYZVHAGR-UHFFFAOYSA-N 388.340 4.269 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1cc(C)cc(C)c1C 28189412 VMHBNYKSTUEHIG-UHFFFAOYSA-N 385.489 4.151 0 40 GIAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)Cc4cc(C)on4)cc3)o2)c1 31115260 UWTNYSQZCVCIIB-UHFFFAOYSA-N 388.427 4.281 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCOc1cccc2ccccc12 31598897 RIOHSPORTPZNNX-UHFFFAOYSA-N 385.467 4.453 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)COc1cnc(-c2ccccc2)nc1 31785347 JZIVVYIUJZPFMW-UHFFFAOYSA-N 375.472 4.350 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1 32678717 WWAXBHHWZWIRCE-JOCHJYFZSA-N 398.466 4.436 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)cc2NC1=O 32772856 VBNAFPYSVQBKQG-NSHDSACASA-N 392.436 4.279 0 40 GIAB CC(=O)N[C@H](C)CCc1ccc(C(=O)CSc2nc3ccccc3o2)cc1 32778337 XVUANJKJBJYPHI-CQSZACIVSA-N 382.485 4.260 0 40 GIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 32819926 ALTQQSCJUVRNPV-FQEVSTJZSA-N 395.503 4.038 0 40 GIAB COc1ccc(OCCS[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)cc1 32854165 HASJDAYENPVOKT-CQSZACIVSA-N 397.504 4.079 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)Cc2ccc(F)cc2)cc1 32908708 FFXABKCLCCKXIY-UHFFFAOYSA-N 376.475 4.413 0 40 GIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nc4ccc(C)cc4s1)(C3)C2 32958363 VAVFQMKOGANYLF-XFKLWTPLSA-N 383.517 4.018 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3cc(C)cc(C)c3)n2)cc1OC 33000135 UZHLCNUDQGQXNU-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB Cc1ccc(CSCCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 39752571 FZFCLJHDAQSHIR-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB CCCc1ccc(NC(=O)COc2cccc(I)c2)cc1 40023446 DEIUOPMOOWUMDF-UHFFFAOYSA-N 395.240 4.261 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cn2ccc3c(Br)cccc32)cc1 40283611 NOWJRTZVADQPDX-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCCC2)OCN(Cc1ccccn1)C3 57120759 XAWSEYXKKDQVON-UHFFFAOYSA-N 382.847 4.072 0 40 GIAB Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=c1\[nH]c2cc(Cl)ccc2n1C 63982304 KSSPCGJPOCYBCF-UHFFFAOYSA-N 384.798 4.003 0 40 GIAB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 70039746 VRFIAAPTFXXQCC-LLVKDONJSA-N 379.810 4.247 0 40 GIAB Cc1c(C(=O)Nc2cccc3c2ccn3CC(C)C)sc2nc[nH]c(=O)c12 71287301 NMIHVBFBKKCSTB-UHFFFAOYSA-N 380.473 4.156 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N3CCCCC3)nc2C)cc1 72219290 ZACSNJBARZLKOZ-NRFANRHFSA-N 399.560 4.215 0 40 GIAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NC2CCCCC2)C12CCCCC2 72325064 FOFZNQVLBOHPOK-OAQYLSRUSA-N 398.547 4.024 0 40 GIAB biogenic C[C@H]1C[C@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337829 LMWTYJYVPCZGRO-CNBXADPUSA-N 398.473 4.189 0 40 GIAB CC(=O)N1CCC(N2CCC(c3cccc(Cc4cccc(F)c4)n3)CC2)CC1 72350206 BMSFTQFFMGDLES-UHFFFAOYSA-N 395.522 4.002 0 40 GIAB O=C(OC1CN(c2nc3ccccc3s2)C1)c1ccccc1Br 77200620 PJXHWLSOGRQTQD-UHFFFAOYSA-N 389.274 4.104 0 40 GIAB COc1cccc(F)c1C(=O)N(Cc1cccc(Br)c1)C1CC1 78899870 SEAALKNVNFCYFJ-UHFFFAOYSA-N 378.241 4.402 0 40 GIAB COc1ccc(OC)c([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1 79495670 AOPDMKNIQSRROG-IBGZPJMESA-N 396.472 4.017 0 40 GIAB Cc1cc(Cl)ncc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br 89600796 DNRMWLMLKFPAFJ-VIFPVBQESA-N 387.636 4.351 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ccc(Br)cc12 91302714 URJPFMASYLYQHL-UHFFFAOYSA-N 380.282 4.304 0 40 GIAB CC(=O)N[C@H](C(=O)Nc1ccc(Oc2ccnc3ccccc23)c(F)c1)C(C)C 95958985 HHUGLCFIPHPZON-NRFANRHFSA-N 395.434 4.265 0 40 GIAB CCC(=O)N(C)c1ccccc1C(=O)Nc1nc(-c2ccccc2OC)cs1 95962932 ONLDDCBLEBHQQZ-UHFFFAOYSA-N 395.484 4.444 0 40 GIAB C[C@H]1CCO[C@H]1C(=O)Nc1c(-c2ccc(Cl)cc2)c(C(F)(F)F)nn1C 97019255 VLEWURBNCXBCRQ-TVQRCGJNSA-N 387.789 4.123 0 40 GIAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3ccsc3)o2)CC1 100156366 WUTWVUDDPIPLIP-CALCHBBNSA-N 381.501 4.431 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2ccc(C)c(C)c2)S(C)(=O)=O)cc1 113961927 FBRAYTOWAVYVQN-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CCc1ccc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 113968152 GYGGKDHXAHOEGM-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB COc1cccc(NC2CCN(C(=O)Cc3coc4cc(C)ccc34)CC2)c1 152504920 SHOPGRSKTCYFJW-UHFFFAOYSA-N 378.472 4.395 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223057236 YDCXSIROKMRLHF-NRFANRHFSA-N 396.531 4.051 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224104411 GZGMJDBQESBVSD-HXUWFJFHSA-N 394.559 4.371 0 40 GIAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(C)C)c2)cc1 224637594 DYYIWGGJWXTFEV-UHFFFAOYSA-N 391.533 4.128 0 40 GIAB CCCCOc1c(I)cc(C(C)(C)C)cc1C(=O)O 225284203 RCHMUORRWUQKQK-UHFFFAOYSA-N 376.234 4.466 0 40 GIAB CCOc1cccc(CNC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)c1 225439736 FOGGFOAFVKXVLD-UHFFFAOYSA-N 378.881 4.012 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225651043 ZJFANPGGGBFSNM-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(CC(C)C)OCC)ccc1OC(C)C 225818839 FHYXYKORQUTNJD-OAQYLSRUSA-N 379.497 4.430 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCC(C)CC2)ccc1OCC 225834431 LCEOJNXKIMTEHG-UHFFFAOYSA-N 377.481 4.186 0 40 GIAB CCCNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 257197649 FOUXAZAECZHGDF-UHFFFAOYSA-N 385.479 4.367 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 257324713 WPUUPHSONCJRMR-KRWDZBQOSA-N 376.435 4.006 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(F)(F)CN2C(=O)OC(C)(C)C 382704538 RODLPIHAFJSNSK-UHFFFAOYSA-N 376.444 4.032 0 40 GIAB Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1C(=O)N1CCCCC1 408620298 JBOGCQZYUPNJJF-UHFFFAOYSA-N 392.565 4.012 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(Cl)c1 408624839 CKYKNGPVUFHKQL-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccccc2Br)CC1 408707850 RMDWCXVZQMAHFV-UHFFFAOYSA-N 395.341 4.499 0 40 GIAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Br)c1OC 408734479 GVNGSFORJWMJFX-UHFFFAOYSA-N 395.278 4.460 0 40 GIAB C[C@](O)(CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(F)(F)F 512821709 RXJQNVSTVJKFRK-KRWDZBQOSA-N 379.407 4.340 0 40 GIAB O=C(O)c1cc(CN2CCC[C@@H](c3nc(C(F)(F)F)cs3)C2)cs1 566363252 ZDFIKGCMQNZFTJ-SNVBAGLBSA-N 376.425 4.301 0 40 GIAB COc1cc(/C=C/C(=O)NCc2ccc(-c3ccsc3)o2)cc(OC)c1OC 575609497 CQJDDVVVABIORR-QPJJXVBHSA-N 399.468 4.364 0 40 GIAB Cc1cnccc1OC1CCN([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 585084849 XDKBABXRBSVHDZ-CQSZACIVSA-N 391.874 4.053 0 40 GIAB Cc1ccc(NC(=O)C2(C(C)(F)F)CC2)cc1NS(=O)(=O)c1ccccc1 585101455 SAUYZFDMOUFGSH-UHFFFAOYSA-N 394.443 4.170 0 40 GIAB CCC(=O)Nc1ccc(C)c(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)c1 622765400 JKQAUCOFXVQLHH-INIZCTEOSA-N 380.492 4.216 0 40 GIAB CC[C@@H](Cc1cn(C)c2ccccc12)NC(=O)c1ccc(NCC2CC2)nc1 1648475303 UXBHZVZPXMAZNG-IBGZPJMESA-N 376.504 4.146 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)cc1)c1ccc2ncsc2c1 1775966607 OUCGFFHYBNJWFB-SFHVURJKSA-N 380.494 4.488 0 40 GIAB O[C@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1 1341256 YRZOQVYIFBDUAJ-IBGZPJMESA-N 388.446 4.164 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)cs2)CC1 1349445 XZWFGUDSMJJSPJ-UHFFFAOYSA-N 383.904 4.426 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1cccc(C)c1)c1csc2ccccc12 1710842 XODBNVAUBLQYCF-HSZRJFAPSA-N 397.540 4.331 0 40 GIAB CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2C[C@@]1(C)CC 2221555 WPLLFNQBHRIAOD-XMMPIXPASA-N 377.484 4.292 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc(OC)c1OC 2462877 JWITUARGFWSSFW-JOCHJYFZSA-N 390.439 4.484 0 40 GIAB biogenic CCc1ccc(N(CC)C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1 2466959 UXLOBCIJCULUIQ-UHFFFAOYSA-N 391.496 4.447 0 40 GIAB CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 2750072 UJXFTCMRRAVAAN-XLNRJJMWSA-N 392.499 4.257 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(C4CC4)s3)cc12 3210710 PYGSKVVIFMWXSI-UHFFFAOYSA-N 381.486 4.377 0 40 GIAB O=c1cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2sccn12 3372369 GFZAWZYZDYLODL-UHFFFAOYSA-N 393.312 4.406 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 3571024 RFKGXIIOPNTZPP-GFCCVEGCSA-N 397.302 4.470 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3579970 DMQWSHMPRFMZOK-DGCLKSJQSA-N 380.514 4.208 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1 3598489 HQMAAXNLCYEHNU-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C[C@@H](C)c1ccccc1 4413080 JOEBZJNGAQEJCH-MRXNPFEDSA-N 391.471 4.165 0 40 GIAB CCC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 4666431 XBBDLGAIBOMCEJ-VHSXEESVSA-N 393.119 4.284 0 40 GIAB COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1C 5002331 LGBZAGYGRYFVGC-ACCUITESSA-O 389.475 4.016 0 40 GIAB CCSc1nnc(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1 5254576 CKCBMXLEBWNBBS-MRVPVSSYSA-N 384.577 4.418 0 40 GIAB COc1cc(C)cc(OC)c1OCC(=O)NC(c1ccccc1)c1ccccc1 5454736 JAKFYMDNQHNLKE-UHFFFAOYSA-N 391.467 4.297 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCSc1ccc(Cl)cc1 5469501 JILVZUGUSLXCTQ-FQEVSTJZSA-N 386.904 4.216 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)n2nc(-c3cccs3)nc2N1 5959519 GHGLRCDMZOECJA-QGZVFWFLSA-N 380.473 4.247 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC(=O)c1ccccc1 6431647 JTFRTHJPFYZEKF-UHFFFAOYSA-N 393.270 4.053 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)c1 6473029 MCBBZZCVZZKSAQ-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB Cc1cc(OCCSc2nnc(-c3ccccc3F)n2N)ccc1C(C)C 6784390 DFZRTPPZSUNBLJ-UHFFFAOYSA-N 386.496 4.401 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1C 6886725 FWWAYXANHDAKNC-UHFFFAOYSA-N 384.530 4.498 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12 7063001 YGZGJYIXATWZQF-UHFFFAOYSA-N 392.455 4.300 0 40 GIAB COc1ccccc1-c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)o1 7191912 QYSSOWJFKMFQKP-UHFFFAOYSA-N 390.848 4.462 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NCCn1c(C)nc2ccccc21 7256575 SJFVAQLBPMUMEZ-UHFFFAOYSA-N 382.514 4.268 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 7780907 OMWZVAPPCQZJHA-CQSZACIVSA-N 385.851 4.124 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 7928373 RFPQBOMNXNQFCN-CYBMUJFWSA-N 391.254 4.188 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 8132049 PHEHFQBBZAXYOI-KRWDZBQOSA-N 389.455 4.257 0 40 GIAB COc1cc2sc(NC(=O)c3c(OC)cccc3OC)nc2cc1Cl 8168702 MQOXFLLMJHIQHK-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1 8335904 AVYZMLBNQOVNOV-UHFFFAOYSA-N 377.488 4.262 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)Cn1nc(COc2ccccc2)oc1=S 8336313 WFPZEICIIUXZJR-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2ccccc2Cl)NC(=S)N1 8369907 PEGGETOEZVQNMD-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CNC(=S)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 8993315 AIXTVTZMPFQESK-UHFFFAOYSA-N 383.948 4.236 0 40 GIAB COc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c1 9164913 DHOXQCAYQYCLPY-UHFFFAOYSA-N 396.487 4.038 0 40 GIAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)(C)C 9216443 VUPZIOPVMOZXJU-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2F)ccc1NS(=O)(=O)c1ccccc1 10314191 MJGSIWPEACPFCS-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3ccncc3)n2)c(C)n1C[C@@H]1CCCO1 10957616 KXNXKSBYOUUUBT-INIZCTEOSA-N 382.489 4.055 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 12424835 JIBQLMRLOLKJFA-VLIAUNLRSA-N 397.496 4.429 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)c(F)c1 12555507 MLRDLELOJGPEJD-UHFFFAOYSA-N 379.435 4.006 0 40 GIAB CC(C)[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)NCc1ccccc1 14066788 MFFZQLYAKPHCQH-LJQANCHMSA-N 381.501 4.094 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 14235370 SEJQOEFYNGEUKX-AWEZNQCLSA-N 387.530 4.340 0 40 GIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)c1ccc(Cl)s1 14253541 OIIZBKKLNBCOOA-LBPRGKRZSA-N 394.861 4.272 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 15591609 CFNAWOXLEAXOAX-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)N(Cc1ccco1)Cc1cccs1 15610421 SKYGBZVCOBGXLU-UHFFFAOYSA-N 394.496 4.239 0 40 GIAB Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3Cc3ccc(F)cc3)n2)cc1 15675556 CYFLABPJVOMLCG-FQEVSTJZSA-N 389.434 4.207 0 40 GIAB biogenic,in-vitro Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3ccc(F)cc3s2)n1 16851147 LJZDRAASALIAPV-UHFFFAOYSA-N 388.374 4.460 0 40 GIAB C[C@@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 18759189 HFARFQXSZOMWSL-XSXQVXRUSA-N 387.545 4.337 0 40 GIAB CCCn1c(C)cc2cc(NC(=O)CCc3nc(-c4ccncc4)no3)ccc21 19525977 OGOVVDUNFZQFNS-UHFFFAOYSA-N 389.459 4.376 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2ccccc2)cc1 20172779 FYNPPKAVZSALLC-UHFFFAOYSA-N 392.528 4.394 0 40 GIAB CCCSc1nnc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)s1 21148575 HORKEXDNAXGQLH-UHFFFAOYSA-N 375.475 4.016 0 40 GIAB c1ccc(CN2CC[C@@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 22931249 JRYSXBLVKOMTKC-JWQCQUIFSA-N 377.576 4.120 0 40 GIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)/C=C/c2cccs2)CC1 23921675 CTVLHLMLCKINEX-XVJNWHFHSA-N 383.542 4.276 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 24067277 IUMHEGUXAVLUJZ-KGLIPLIRSA-N 375.852 4.064 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1 27581568 MWYBYSOPODMXAV-HSZRJFAPSA-N 380.532 4.334 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2ccnn2Cc2cccs2)ccc1Cl 28404482 GOVJKDABTQEOQR-CYBMUJFWSA-N 375.881 4.361 0 40 GIAB CCOc1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C)cc1OCC 31181794 HEJWGHYGNIKCPL-UHFFFAOYSA-N 383.423 4.370 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1 32966524 JUYYCJHLCVZIRI-OXJNMPFZSA-N 384.545 4.212 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(C)cc1)CCCC3 35079609 QTVIWMLMXFVZIY-IBGZPJMESA-N 377.488 4.246 0 40 GIAB O=C(Nc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCC2 36390568 NNUOZNYOVAIZID-UHFFFAOYSA-N 392.480 4.228 0 40 GIAB O=c1nc2n(c3c1cnn3-c1ccccc1)[C@@H](CSc1ccccc1)CS2 36636127 APVIJRCVXOFMNY-HNNXBMFYSA-N 392.509 4.021 0 40 GIAB Cc1ccc(Cn2c(S[C@@H](C)c3nc(C)no3)nc3ccccc3c2=O)cc1 36694663 VJOLSYFXMVHGFY-AWEZNQCLSA-N 392.484 4.298 0 40 GIAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCCCc2ccccc21 40133983 YMJXJZOKKOMEOS-UHFFFAOYSA-N 395.480 4.237 0 40 GIAB CCCCc1ccc(NC(=O)CN2C(=O)C(c3ccc(F)cc3)=NC2(C)C)cc1 71769066 WFNGBQPQOGCSLF-UHFFFAOYSA-N 395.478 4.174 0 40 GIAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1cccnc1 72252881 VJDPOSJEMDXAKX-UHFFFAOYSA-N 392.846 4.302 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N([C@@H]1CCCN(C/C=C/c3ccco3)C1)CC2 72342496 FSMFKTXHTIZVEI-QEMYPZFLSA-N 396.531 4.394 0 40 GIAB Clc1ccc(CN2CCC[C@H](c3ccnc(Nc4cnccn4)n3)C2)cc1 72377608 MKDVYAXYKMMTSF-INIZCTEOSA-N 380.883 4.043 0 40 GIAB COc1cccc(C(=O)NC[C@@](C)(O)c2ccc(-c3ccccc3)cc2)c1OC 77184157 WBGGOGQMFMMABN-XMMPIXPASA-N 391.467 4.008 0 40 GIAB Cc1noc(C)c1CN1CCC2(CC1)C[C@@H](CC(=O)NC(C)C)c1ccccc12 96052622 MFDFVUOBQWDCRF-LJQANCHMSA-N 395.547 4.227 0 40 GIAB CO[C@@H]1CCN(c2ccc(NC(=O)CCc3ccc(Cl)c(F)c3)cc2)C1 96122257 SGVWLHBZKXEUEU-QGZVFWFLSA-N 376.859 4.276 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccccn2)C12CCCC2 96344114 NERHXANGCVJNRC-NRFANRHFSA-N 391.515 4.050 0 40 GIAB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 103718854 QBVTXTATPANQPF-OAHLLOKOSA-N 386.879 4.429 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529254 PXNNOTNHODLLFS-RBESUQPCSA-N 381.495 4.112 0 40 GIAB CCCOc1ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc1 216870178 LBOIJJPPEJUZGD-UHFFFAOYSA-N 381.661 4.207 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(C)n(CCOC)c3C)N21 222693932 RFEGYSZMCYBGIJ-LSTHTHJFSA-N 384.549 4.126 0 40 GIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 222768908 ZXPXOSFUOSJUNR-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223283484 KBQAJPHELFIRER-LJQANCHMSA-N 398.522 4.319 0 40 GIAB CC(C)c1ccccc1OCCNS(=O)(=O)Cc1c(F)cccc1Cl 223778257 FNKGHJVJCQBJMZ-UHFFFAOYSA-N 385.888 4.101 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COCC(C)C)c2)cc1 224451656 PZKZFOYXPLOQNN-UHFFFAOYSA-N 385.460 4.297 0 40 GIAB Cc1ccc(NC(=O)Cc2cccc(Br)c2)cc1N1CCCC1=O 225621524 FRRMUMCOLOCCOQ-UHFFFAOYSA-N 387.277 4.066 0 40 GIAB CCOC(=O)C1(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)on3)cc2)CC1 225900594 DYHHOACPUNACBM-UHFFFAOYSA-N 394.402 4.328 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)cc1 229798512 ZXFFBBRSFHKUMQ-MFLXSWDHSA-N 382.533 4.474 0 40 GIAB COc1ccc(-c2ccccc2)cc1[C@H]1C[C@@H](NC(C)=O)CC2(CCOCC2)O1 257335440 YKDXUZXJZQHANO-NFBKMPQASA-N 395.499 4.268 0 40 GIAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OC)c(Cl)c2)C1=O 409242460 NSMDCXPIQZTBQH-XYOKQWHBSA-N 376.261 4.075 0 40 GIAB Cc1cnc(N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)s3)CC2)s1 522868461 VWANABGGSAYLPY-UHFFFAOYSA-N 387.505 4.282 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](c1ccco1)c1cccs1 585146701 DGKPBFKFGVPCQH-ZDUSSCGKSA-N 381.906 4.413 0 40 GIAB Fc1ccc(F)c(-c2nc3ccc(NCc4cn(C5CCC5)nn4)cc3[nH]2)c1 657489728 UUVFVPWNADDCIQ-UHFFFAOYSA-N 380.402 4.437 0 40 GIAB O=C(NCC1CCN(C(=O)c2ccccc2)CC1)N1CCCC2(CCCC2)CC1 664190259 AHBDJELAUHVDOR-UHFFFAOYSA-N 397.563 4.295 0 40 GIAB Cc1cccc(C)c1CN1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 1615122635 QBOSZCRYDAWBOQ-XMMPIXPASA-N 396.506 4.231 0 40 GIAB COc1cccc([C@]2(C)CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 1645467236 RBYBPOHFVQYTHR-JOCHJYFZSA-N 379.435 4.028 0 40 GIAB COc1ccc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)c1 691576 CESMTGBBAMUTLG-UHFFFAOYSA-N 397.500 4.417 0 40 GIAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1 2276400 KAUDSBSDISRYOS-UHFFFAOYSA-N 383.411 4.060 0 40 GIAB O=C(NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 2305979 RMXNCINNUNVFDW-UHFFFAOYSA-N 378.272 4.055 0 40 GIAB O=C(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1ccc(F)c(Cl)c1 2514741 BQLLAXWTMLWGFZ-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)CCCc2nc3ccccc3s2)cc1 2623738 HOSNHSXWHAWIDJ-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCc2ccccc21 2720370 PQEHHVBWVXFTCN-UHFFFAOYSA-N 377.878 4.133 0 40 GIAB aggregator O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1 3317069 OYGMPVGHGYIZSM-UHFFFAOYSA-N 398.311 4.335 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C)c1 3482616 FXONZXDNLURZMN-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4ccncc4)c(C)c32)c1C 4000474 WYTSVYYFIQCEKE-UHFFFAOYSA-N 390.439 4.027 0 40 GIAB biogenic COc1ccc(C(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)cc1 4120464 UAPAORUDKIAOGR-UHFFFAOYSA-N 394.418 4.459 0 40 GIAB COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1 4161264 AZOZZXGHNXCMJT-UHFFFAOYSA-N 396.516 4.021 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1 4161387 BSVRJSQGTPFYID-UHFFFAOYSA-N 395.532 4.433 0 40 GIAB O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccccc1Cl 4315703 VMZMFDSWAYDTDL-UHFFFAOYSA-N 375.856 4.391 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N[C@H](C)c1ccc(Cl)cc1 4580749 XBJUIOVQLJTHFO-CYBMUJFWSA-N 398.846 4.338 0 40 GIAB CCc1cc(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc12 4747372 KAVXJFUPCCPZIP-UHFFFAOYSA-N 387.229 4.380 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1 4816754 ISEWPZZTKZBPAM-WOJBJXKFSA-N 376.460 4.073 0 40 GIAB Cc1ccc(C)c2sc(N3CCN(C(=O)CCc4ccccc4)CC3)nc12 5182507 BRYYMUBXNHIWPC-UHFFFAOYSA-N 379.529 4.195 0 40 GIAB Cc1[nH]c(SCC(=O)Nc2ccnn2C2CCCC2)nc1Cc1ccccc1 5312339 MIRAPEZUMWJNJW-UHFFFAOYSA-N 395.532 4.351 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CCCCC3)cc1 5361708 MYDOIQNULAPNRD-AWEZNQCLSA-N 385.485 4.404 0 40 GIAB CCOc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1 5457914 CEXFBTOSZUEGSZ-UHFFFAOYSA-N 388.456 4.309 0 40 GIAB O=C([C@@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1)N1CCCC1 5473316 FJXARNFKUYFCEB-IBGZPJMESA-N 379.485 4.116 0 40 GIAB C[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@@H]1CCCc2ccccc21 5508441 ZDQIGMSUGRAJDS-BFUOFWGJSA-N 389.854 4.147 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2C)NC(=O)N1 5866860 MIJIETAAYYRALA-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCC[C@@H](C3=O)[C@H](c3ccc(OC)cc3)N2N=O)cc1 5882866 QWNRHWNQHLYNSX-WOZUAGRISA-N 380.444 4.469 0 40 GIAB C[C@H]1CCCCN1C(=O)Cn1cc(C(=O)COc2ccccc2)c2ccccc21 6043857 DGGUKAZLCHCVLT-SFHVURJKSA-N 390.483 4.304 0 40 GIAB COc1cccc(CC(=O)Nc2nnc(SCc3ccc(C)cc3)s2)c1 6237458 NIKVQMRGMAXQRC-UHFFFAOYSA-N 385.514 4.329 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)Cc1ccccc1 6549627 XKEISZUXJSRUSJ-INIZCTEOSA-N 392.528 4.284 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1 6589103 FLPQUIIOQDJVDX-UHFFFAOYSA-N 395.459 4.083 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3oc4ccccc4c3c2)c1 6623241 YKNCXOKUPPAYNZ-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB COc1ccc(Cc2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1 6719765 HXLFCPADPIQSQZ-UHFFFAOYSA-N 386.864 4.018 0 40 GIAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(C)C3=O)cc2Cl)cc1 8372952 FQJFNGBLEBCLTQ-CXUHLZMHSA-N 391.254 4.403 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)N1CCCCCC1 8722817 MRQNUGIHFXHJHB-CCEZHUSRSA-N 378.472 4.363 0 40 GIAB CC1(C)COc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2NC1=O 8959176 CDZGYXNQNKRRJF-UHFFFAOYSA-N 378.350 4.315 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NC[C@H](c4ccco4)N4CCCC4)cc3c2C1 10090456 XQCOAPGXOOWRDG-KSFYIVLOSA-N 391.515 4.453 0 40 GIAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 10109608 IJGVJXPUHUEHGW-FUHWJXTLSA-N 399.874 4.026 0 40 GIAB O=C(COc1ccc(Br)cc1F)N[C@@H](c1ccccc1)C1CC1 11212404 QGYADXKJGXCERY-SFHVURJKSA-N 378.241 4.235 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)C4CCCCC4)C3)cc2N1 12183619 VGAWASMRWWIRJT-UKPHBRMFSA-N 398.473 4.477 0 40 GIAB C[C@H](C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21)c1ccccc1 12220872 YRAZIAADJLTQPK-KKSFZXQISA-N 386.499 4.472 0 40 GIAB COc1ccc2nc(-c3nn4c(-c5cccc(F)c5F)nnc4s3)ccc2c1 12389626 QCCHVEOIJRNFAR-UHFFFAOYSA-N 395.394 4.355 0 40 GIAB O=C(CCCn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccccc1F 12440847 FBFZXCBZGDTANN-UHFFFAOYSA-N 385.826 4.122 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2C(F)(F)F)N1C[C@H]1CCCO1 12556228 VPXKICNFVZOGSR-FZKQIMNGSA-N 376.378 4.451 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 12567846 OUYKZOHVUIIKNA-QFIPXVFZSA-N 392.499 4.118 0 40 GIAB CC(=O)c1ccc(OCC(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1 12734971 ISWCFGLBAULVQH-UHFFFAOYSA-N 387.479 4.390 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 12756002 UBYFSRDECAMVKR-UHFFFAOYSA-N 392.406 4.325 0 40 GIAB Cc1ccc(CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1Cl 12988633 XXRFBSFQXXZWOM-UHFFFAOYSA-N 384.907 4.458 0 40 GIAB COC(=O)c1ccc(C)c(NS(=O)(=O)Cc2c(Cl)cccc2Cl)c1 13683062 HXPZBGWYLKISAB-UHFFFAOYSA-N 388.272 4.030 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cc1 16261979 HAXRJQVXFGBKOK-QGZVFWFLSA-N 382.876 4.203 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CC(C)(C)C)C1 19082546 DAOZFHJPTOQZNC-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCC2)OCN(Cc1c(F)cccc1Cl)C3 20502348 NICFOMVNYLTSST-UHFFFAOYSA-N 385.822 4.426 0 40 GIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1 20856329 MPINLRPYZSHMDU-UHFFFAOYSA-N 395.242 4.267 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2s1 22255145 NFQMSWFTIZYMOO-UHFFFAOYSA-N 376.503 4.367 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(F)cc1 22907756 OOUMTVWVLYKZJM-HXUWFJFHSA-N 380.488 4.417 0 40 GIAB O=C(Nc1cccc(Br)c1)c1nn(-c2ccccc2)c2c1CCC2 23078416 XCEQYVAHQYUFRZ-UHFFFAOYSA-N 382.261 4.376 0 40 GIAB O=c1[nH]c(CN2CCCC[C@@H]2c2nc3ccccc3s2)nc2ccsc12 24987966 KWEIIPXAANASEN-CQSZACIVSA-N 382.514 4.322 0 40 GIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 26843534 JDNBCQMWGOEVFU-UHFFFAOYSA-N 387.545 4.462 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(C(C)C)cc2)N2CCCC2)cc1 27793066 JAXOTOSMOYKRPF-QHCPKHFHSA-N 380.532 4.451 0 40 GIAB Cc1cc([C@@H]2CCCN2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)no1 27889000 AWLWUBXTLMSJOD-HNNXBMFYSA-N 378.354 4.389 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ncc(Br)s1 27975868 LPWWCGQKXYZDJV-CYBMUJFWSA-N 381.295 4.190 0 40 GIAB O=C(c1csc(Cc2ccccc2)n1)N1CCCN(Cc2cccs2)CC1 28037230 LECPFACZYGPAJN-UHFFFAOYSA-N 397.569 4.144 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc(C)c1-c1cccc(Cl)c1 28284576 XDRUYFFGTBCMNS-ZDUSSCGKSA-N 379.865 4.281 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2coc3cc(C)c(C)cc3c2=O)cc1 28404529 RQOWMHASDGWPCV-UHFFFAOYSA-N 387.439 4.215 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@@H](c1cccc(Cl)c1Cl)CC(O)=N2 31819678 HJAHJTSBCHBCIO-SNVBAGLBSA-N 390.230 4.107 0 40 GIAB COc1cccc(CN(C)C(=O)c2cccc(OCc3csc(C)n3)c2)c1 32193648 XFTHGDGVPKEVQV-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)on2)cc1 32833435 NGUHKMPSEOPWBQ-GOSISDBHSA-N 389.455 4.141 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)N2CCCC2)cc1 32906980 PDOAUKSNKZIOPR-UHFFFAOYSA-N 376.378 4.123 0 40 GIAB Cn1c(=O)c2sccc2n2c(CSc3c(Cl)cccc3Cl)nnc12 32931584 TUUDRHBSQBGFTB-UHFFFAOYSA-N 397.312 4.242 0 40 GIAB S=C(NCc1ccco1)N(CCc1nc2ccccc2[nH]1)C1CCCCC1 35311175 SQMYXYAPPITHFI-UHFFFAOYSA-N 382.533 4.408 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc3nc(C)c(C)nc3c2)C2CC2)c1 36391805 SJOFHOGFSIJQOD-UHFFFAOYSA-N 391.471 4.069 0 40 GIAB Cc1ccc(Cn2cc(NC(=O)c3cc(C4CC4)nc4onc(C)c34)cn2)cc1 36613900 ABDFOIJZQQBICC-UHFFFAOYSA-N 387.443 4.214 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 36659882 KZDJMTWVLRAXDJ-FQEVSTJZSA-N 375.472 4.217 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1 40146159 MGOCEPHUTSQQDD-ORAYPTAESA-N 397.475 4.106 0 40 GIAB CC(C)Cc1nnc(NC(=O)Cc2csc(-c3ccccc3F)n2)s1 40287181 AQWSTKLYVSKHKV-UHFFFAOYSA-N 376.482 4.180 0 40 GIAB COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)OCc2cccnc2)cc1 41750407 VGBJIFUBELHGEC-UHFFFAOYSA-N 380.356 4.148 0 40 GIAB CCOc1cc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)ccc1O 44892100 VONCUCBIENKZNR-LJQANCHMSA-N 396.472 4.104 0 40 GIAB O=C(NC[C@@H](O)c1ccccc1)c1cc2sccc2n1Cc1ccccc1F 44901324 XYIFNJOJXVUFIF-HXUWFJFHSA-N 394.471 4.354 0 40 GIAB CSc1ccc(-c2ccc(=O)n([C@@H]3CCc4ccccc4N=C3O)n2)cc1 44918202 WNJGEPGSFHMBHV-LJQANCHMSA-N 377.469 4.408 0 40 GIAB COC(=O)c1c(N[C@H](C)c2cccc(OC)c2)c2cccc(Cl)c2[nH]c1=O 49001628 QILDKGSJALPNIS-LLVKDONJSA-N 386.835 4.150 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)c(N)c(Cl)c1 58822839 BTLQCNSEULTRQV-UHFFFAOYSA-N 387.288 4.010 0 40 GIAB Cc1cccc(Cn2nc3c4cc(-c5ccc(C(C)C)cc5)nn4ccn3c2=O)c1 67260555 QGRXAFQUTGPYSZ-UHFFFAOYSA-N 397.482 4.291 0 40 GIAB COc1cccc([C@@H](CNC(=O)Nc2cnc3ccccc3c2)N2CCCC2)c1 69413731 YELQVIKSWOOCLN-JOCHJYFZSA-N 390.487 4.202 0 40 GIAB C[C@@H](NC(=O)c1cn[nH]c1-c1cccc(Br)c1)c1ccc(F)cc1 72329073 XOCBYOYYYVBRCB-LLVKDONJSA-N 388.240 4.469 0 40 GIAB Cc1ccc(C)c(NC(=O)CCNC(=O)Cc2coc3cc(C)c(C)cc23)c1 72427606 AGRBVMQBLLEFFR-UHFFFAOYSA-N 378.472 4.354 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC(CSC2=NCCS2)CC1 77101458 YAAATSFRAMPRAO-UHFFFAOYSA-N 399.379 4.137 0 40 GIAB Cc1nc(C)c([C@@H](C)NC(=O)[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)s1 84062191 ALMMSUSNWRFMTI-RFAUZJTJSA-N 398.315 4.437 0 40 GIAB COc1ccc(C(=O)NCc2nc3cccc(C)c3n2C)cc1-c1ccccc1 89689009 DBAMTMVSMIPHCR-UHFFFAOYSA-N 385.467 4.487 0 40 GIAB NC(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H]2CCCc3ccccc32)s1 89826083 OASSQXGHIQZKLH-NQIIRXRSSA-N 390.508 4.438 0 40 GIAB Cc1ccc(NC(=O)N2CC[C@H](S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 96120141 JSKLRJBTVDKWEU-SFHVURJKSA-N 392.908 4.037 0 40 GIAB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1Cc1ccc(Br)cc1 100134621 FXECRYWRXMOMLZ-UHFFFAOYSA-N 383.249 4.116 0 40 GIAB CCCC[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102735866 MMPNJVSWEOJWGD-GUDVDZBRSA-N 384.863 4.209 0 40 GIAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102758616 HCYCUAOHHQFOOQ-BHIFYINESA-N 384.435 4.046 0 40 GIAB Nc1cc(Cl)c(N2CCN(c3ccc(F)cc3)CC2)c(Br)c1 216881959 BPVIGDUSTSXVRK-UHFFFAOYSA-N 384.680 4.150 0 40 GIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1 222821949 PFVQJBIBQHMERI-CYBMUJFWSA-N 379.287 4.047 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 222979088 INIBRSHXNBKNAA-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCc1ccc(OCCNC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 224138915 KXEDGEMYBKRGQN-MRXNPFEDSA-N 375.896 4.482 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 224974499 GDFPULZAMUWDIT-QZTJIDSGSA-N 384.545 4.111 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225132691 FBKSBURVHTYKQK-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NCc3ccccc3)n2)cc1 225199779 PBPSZPNVEQQOON-UHFFFAOYSA-N 393.516 4.414 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225449592 BRSNSUGVINLELR-LEWJYISDSA-N 394.559 4.220 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225531426 UABRYOJCHBUUQX-FQEVSTJZSA-N 394.559 4.432 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225642772 OIIRJBPXSHQZSF-UTKZUKDTSA-N 384.495 4.090 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(O[C@@H]2CCSC2)nc1 225713033 MINKDTKWRWTIIE-HXUWFJFHSA-N 390.508 4.485 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)N1CCC(Cc2ccccc2)CC1 225735757 KQHLCPFJEVGMFD-UHFFFAOYSA-N 394.902 4.136 0 40 GIAB Cc1ccccc1-c1noc(CCC(=O)N2CCC(Cc3ccccc3)CC2)n1 225816389 ZDJGVNYEIVAWAI-UHFFFAOYSA-N 389.499 4.459 0 40 GIAB CCCCC(=O)NC(=S)Nc1cc(Cl)ccc1-c1ccc(C(=O)O)o1 226350522 SVDBIHZHLDVJMI-UHFFFAOYSA-N 380.853 4.301 0 40 GIAB COc1cccc(Cc2ccc([C@H]3CCCN(c4cc(C)nc(C)n4)C3)nc2)c1 257281299 OONFPZZHCBVOOK-NRFANRHFSA-N 388.515 4.472 0 40 GIAB O=C(c1ccnc(Cc2ccccc2)c1)N1CC[C@@H](c2ncn3ccsc23)C1 257334298 YFHNBWPGNQZODN-GOSISDBHSA-N 388.496 4.011 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2C)cc1 408712541 IJIXKKQLPKSJFG-FIKGOQFSSA-N 398.528 4.023 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 409098460 PYVNJKUVNHIYIT-UHFFFAOYSA-N 396.516 4.322 0 40 GIAB Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)o1 409147065 UQLAXCPRTVEAMK-VGOFMYFVSA-N 377.805 4.029 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1C 409382863 WRSWWBBSKWXDEI-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CC(C)(C)n1cc(CN2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)cn1 566646897 XKVJAWPSYOGINP-OALUTQOASA-N 389.490 4.017 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CC[C@H](c2ccc3c(c2)CCO3)C1 585148717 AAWYLQXZNHXFMK-INIZCTEOSA-N 377.362 4.150 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)c2cc3c(C)cc(C)nc3s2)CC1 613673039 JTVGTPANFKGHAV-UHFFFAOYSA-N 394.544 4.307 0 40 GIAB O=C(N[C@H](CCc1ccccc1)c1ccccc1)N1C[C@H]2CC[C@H]1[C@H](CO)C2 663742884 JILHUMCWCGGXOD-SNJCGAMXSA-N 378.516 4.163 0 40 GIAB O=S(=O)(Nc1cccc2nsnc12)c1cc(C(F)(F)F)ccc1Cl 1260264971 JLRPCOYMELSJJD-UHFFFAOYSA-N 393.799 4.164 0 40 GIAB CCOC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1-c1ccccc1 887787 YOKMFXCKBLRAGZ-UHFFFAOYSA-N 396.516 4.151 0 40 GIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CC(C)C)cc1 1085828 QUFYKSLRVKPRMZ-HSZRJFAPSA-N 383.488 4.233 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(F)cc2s1 1263828 XTLUQKYESGPRAG-UHFFFAOYSA-N 395.868 4.224 0 40 GIAB Brc1ccc(-c2nnc3sc(CNC4CCCC4)cn23)cc1 2467108 XINUXXZHZOFABN-UHFFFAOYSA-N 377.311 4.253 0 40 GIAB aggregator COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ccncc2)cc1 2626514 HWZJXLDBRKAILN-UHFFFAOYSA-N 393.468 4.073 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 3239171 KLPQLRNSOITHPN-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB CCCCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 3310976 JIBNPHKUAUQZGO-UHFFFAOYSA-N 387.487 4.466 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)[C@@H]1C 4563493 YLZJGRAEIOZXIE-WOSRLPQWSA-N 392.956 4.169 0 40 GIAB COc1ccc(N2C(=O)C[C@]2(C(=O)Nc2ccccc2C)c2ccccc2)cc1 5451859 FDJQJOCRMDWRCR-XMMPIXPASA-N 386.451 4.275 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 5465975 DOZVXMMXOZVXMD-UHFFFAOYSA-N 384.432 4.464 0 40 GIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1 5577605 OOSGSYHZLRLYMP-UHFFFAOYSA-N 394.924 4.140 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 5949211 RQCOSVHWBUMRCJ-OAHLLOKOSA-N 378.906 4.476 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccccc1Cl 6648731 CGKIHGAYMHPELV-UHFFFAOYSA-N 387.679 4.420 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)[C@@H]1COc2ccccc2O1 6882380 PGNUIZWNZDDQMQ-LEWJYISDSA-N 379.843 4.386 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OC 6911331 OOLWSZWNLAJSBK-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C 7053378 QCMCOHXGFXSKGE-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc(Cl)c1O 7112937 LEKNNHFCFVSAEN-IBGZPJMESA-N 384.819 4.414 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 7377565 BLBVCBVAGINYAH-UHFFFAOYSA-N 398.322 4.057 0 40 GIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7401072 SLQFSHGBOXJPCC-HIFRSBDPSA-N 376.378 4.254 0 40 GIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Oc1ccc(-c2nnco2)cc1 7780105 FDQRHACKODSMEJ-FARCUNLSSA-N 398.802 4.170 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)cc1 8071528 BOSILFUIXRUICW-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB COC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C(C)C)cc1 8133733 KAFJQKWCDJCWFD-AWEZNQCLSA-N 382.485 4.163 0 40 GIAB CC(C)(C)c1cc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)on1 8395262 GXEBGLZDCULDSM-UHFFFAOYSA-N 397.504 4.161 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 9136697 WDIRNUBZUHROEO-UHFFFAOYSA-N 386.879 4.437 0 40 GIAB Cc1ccc(OCC(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1C 9190361 AFJPOYPMXDLSMW-UHFFFAOYSA-N 387.439 4.202 0 40 GIAB Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(=O)NC2CCCCC2)n1 9250017 HDRATKMUDIWYEI-UHFFFAOYSA-N 397.544 4.492 0 40 GIAB COc1ccccc1NC(=O)Cc1csc(NC(=O)Nc2cccc(C)c2)n1 9625544 DNAMSSJITAIHQG-UHFFFAOYSA-N 396.472 4.285 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 10112372 NYJNZIHGVXNZHT-UHFFFAOYSA-N 388.272 4.279 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(C)c1 10338762 GDFJATNBOCGJEK-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1 10510203 IYSCJBUIWAHJOV-RBUKOAKNSA-N 390.405 4.284 0 40 GIAB CC(C)Oc1ccc(CCCNS(=O)(=O)Cc2cccc(Cl)c2)cc1 10543378 NYUOCGIEWYFSTK-UHFFFAOYSA-N 381.925 4.179 0 40 GIAB COc1c(Cl)cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1Cl 10903751 DHNMKIFXDBFFOX-UHFFFAOYSA-N 393.270 4.281 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)COc1ccc2ccccc2c1 11083535 FDRVXBKQGCSPAY-UHFFFAOYSA-N 385.467 4.122 0 40 GIAB Cc1[nH]c2c(C(=O)N3CCC[C@](O)(c4ccc(F)cc4)CC3)cccc2c1C 12251749 UKOFIHNKRMYNTP-HSZRJFAPSA-N 380.463 4.438 0 40 GIAB COc1ccc(C2(O)CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12292354 MFSFZMCGJIGCCP-IBGZPJMESA-N 396.314 4.019 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1 12528045 WQGKICZEIOYWNU-QFIPXVFZSA-N 379.504 4.071 0 40 GIAB O=C(CCOc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12546307 YHAHIOXWEYFNSY-QFIPXVFZSA-N 385.467 4.432 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 12570406 URRUXTNZXNEGEE-GASCZTMLSA-N 390.480 4.030 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)c(C)c2)c(OC)c1 12765588 DFTJBUXUENIPCG-LJQANCHMSA-N 389.879 4.408 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)cc1OC 12807148 AVXMNXHWMGXBCY-MOEXGYKKSA-N 387.501 4.323 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)cc1OC 12807150 AVXMNXHWMGXBCY-FYCOFBDGSA-N 387.501 4.323 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2ccc(OC(F)(F)F)cc2)c(OC)c1 12880739 DSDJVQDIHXAIHJ-UXBLZVDNSA-N 382.334 4.359 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)C1CCN(C(=O)Nc2ccccc2)CC1 12907810 JRGQCAKUBPEJHT-UHFFFAOYSA-N 375.831 4.362 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)c1sc(-c2ccsc2)nc1C 12921571 GGKTVARSWUIHIW-UHFFFAOYSA-N 387.486 4.399 0 40 GIAB CSc1nc(C)c(CCC(=O)NCc2ccc(C(F)(F)F)cc2)c(C)n1 13001245 MIYXEOWLIXKTKE-UHFFFAOYSA-N 383.439 4.083 0 40 GIAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NC[C@@H]2CCCO2)cc1 14168507 MMHAMGQNGKKNAQ-SFHVURJKSA-N 396.462 4.210 0 40 GIAB FC(F)(F)[C@H]1CCCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)C1 14182885 PSBILLVRZQBTEM-ZDUSSCGKSA-N 383.443 4.043 0 40 GIAB COc1ccc(C(=O)CCNc2ccc(Cc3ccncc3)cc2)cc1OC 15084598 WAXCOMQUYSYUJD-UHFFFAOYSA-N 376.456 4.375 0 40 GIAB O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(N2CCCC2)cc1 15653717 IGIQLWWEVOBEFO-UHFFFAOYSA-N 392.377 4.101 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 15883250 XHVZACAWUAVRQT-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB O=C1C[C@H](n2cnc3ccccc32)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 18093436 POJLYYDKTQZOOY-HNNXBMFYSA-N 393.752 4.213 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NCC(C)C)C1 19498484 BNJQKABCVBJZLK-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(=O)c2cc(OC)ccc21 22606053 HWKAVAGUOCHNNR-KRWDZBQOSA-N 392.499 4.446 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)NCCCO[C@H](C)c1ccccc1 23021911 NHWPRYGDZCLYMA-OAHLLOKOSA-N 386.517 4.303 0 40 GIAB CC(C)c1cccc(NC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)c1 23126192 ZMGHHCUWQMNCAN-UHFFFAOYSA-N 392.434 4.169 0 40 GIAB CC(C)Oc1ccc(-c2noc(CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 23126421 WSVSVDOEFJRRCE-UHFFFAOYSA-N 392.864 4.151 0 40 GIAB O=C(CCOc1ccc(F)cc1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24565728 CKVXKUNSOICCKL-NRFANRHFSA-N 393.462 4.033 0 40 GIAB CN(Cc1nnc2n1CCCCC2)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 24837777 UOBYMOBTVPUHLQ-UHFFFAOYSA-N 384.867 4.190 0 40 GIAB O=C(Cc1ccc(F)cc1)NCCSCc1ccc(Br)s1 30513807 YXLWQDVURWNCGU-UHFFFAOYSA-N 388.327 4.242 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1 32092497 DITBPIUFKCIDCE-QGZVFWFLSA-N 378.407 4.478 0 40 GIAB CCOc1cc(CN(C(=O)Nc2cc(C)on2)C2CC2)ccc1OC(F)F 32841226 KFQHFLRVUMRPKU-UHFFFAOYSA-N 381.379 4.180 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@H](C)c3ccccc3)CCCC2)c1 32855974 FIKIFIRLXOOFRJ-GOSISDBHSA-N 385.529 4.267 0 40 GIAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(Cn2ccnc2)cc1 38848505 XCNBNPSLBVQDMC-UHFFFAOYSA-N 385.920 4.248 0 40 GIAB COc1ccc(CCCN(C)C(=O)c2cccc3c2O[C@H](C)[C@@H]3C)cc1OC 40009835 BJTPFIBMGUFKBT-JKSUJKDBSA-N 383.488 4.293 0 40 GIAB c1csc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1 40012676 VOEHBOZNPUBBAB-UHFFFAOYSA-N 382.474 4.079 0 40 GIAB CCCN(CC(=O)N(C)C)C(=O)/C=C/c1ccc(-c2ccccc2Cl)s1 48262277 AMHVIRVWPBHKAM-ZRDIBKRKSA-N 390.936 4.409 0 40 GIAB C[C@@H](c1ccccc1)n1cnnc1S[C@H](C)C(=O)Nc1cc(F)ccc1F 48368291 KNGKKMGYBDVHKB-QWHCGFSZSA-N 388.443 4.285 0 40 GIAB O=C(Nc1cccc(CO)c1)c1csc(-c2cc(Br)cs2)n1 51482583 ZQROXZYGQWKMLJ-UHFFFAOYSA-N 395.303 4.379 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)s1 55650338 GYYIWLAEJBLORV-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(F)cc3)n2)cc1 57486824 UNPLRNHMICZUAL-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB C[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1 57487284 XLQLJOCHPHTFTH-AWEZNQCLSA-N 384.867 4.260 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C[C@@H](O)c1ccc2c(c1)OCO2 58200904 OPJVWKAAIYQPRT-LJQANCHMSA-N 397.496 4.221 0 40 GIAB Cc1[nH]c2ccccc2c1C1=CCN(C(=O)NCCc2nc(C(C)C)no2)CC1 69456197 GLLHFHCGXUIXMN-UHFFFAOYSA-N 393.491 4.024 0 40 GIAB Cc1nc2c(cc(OCC(=O)Nc3ccc(N(C)C)cn3)c3ccsc32)s1 69461024 SXPWSXMZXRJSGP-UHFFFAOYSA-N 398.513 4.298 0 40 GIAB O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccc2cccnc12 72306100 CRMGFFOABQFTLU-UHFFFAOYSA-N 375.407 4.128 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2ccc(F)cc2)C1 72358476 LHQAYNPFASAETE-KRWDZBQOSA-N 379.410 4.442 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)C(O)=Nc2cccnc2O3)c(OC)c1 79492907 YVNDGBMMQYWPCP-UHFFFAOYSA-N 391.383 4.093 0 40 GIAB Cc1nncn1-c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 95445374 RTSZBZFPCGOZSZ-UHFFFAOYSA-N 396.516 4.424 0 40 GIAB O=C(c1ccco1)c1ccc(CNC(=O)c2ccccc2Br)s1 96119797 ZXKFNPWEZRIWLO-UHFFFAOYSA-N 390.258 4.265 0 40 GIAB Cc1ccc(NC(=O)c2ccc3nnc4nc(C)n(-c5ccccc5)c4c3c2)cn1 96264299 OZIWNXRYZKHAPY-UHFFFAOYSA-N 394.438 4.233 0 40 GIAB Cc1nn(CCC(=O)N2CCCC[C@@H]2c2cccnc2)c2c1[C@@H]1[C@@H](C2)C1(C)C 104273429 KLAMKPGFTHNORP-HMFYCAOWSA-N 378.520 4.026 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)c2)n[nH]1 104287394 ZUVODPWSYFDWFH-UHFFFAOYSA-N 378.823 4.076 0 40 GIAB COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4ccn[nH]4)C3)c(F)c2)c(F)c1 107232041 DGXYWZADMIGIEU-OAHLLOKOSA-N 397.425 4.383 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(N2CCCC2=O)c1 134253574 UIJXHWUJRISYAF-UHFFFAOYSA-N 398.875 4.238 0 40 GIAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222745139 MDXVSKCABABDAR-IBGZPJMESA-N 396.531 4.014 0 40 GIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 223110771 VVHBJWIYUAQDEI-UHFFFAOYSA-N 399.299 4.093 0 40 GIAB CCCc1ccc(OCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 224259851 SDEZFIHPCBGQNF-UHFFFAOYSA-N 375.896 4.483 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 224623500 AJVMOWHZHIZBKC-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cc(C(F)(F)F)ccc2Cl)cc1F 225112153 IVYRLFXJNHSOOK-UHFFFAOYSA-N 397.777 4.332 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225132871 MKPBTAMVSXZYGI-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225280996 OJVMCOKMIBNUDW-NRFANRHFSA-N 384.495 4.010 0 40 GIAB Cc1cccc(CSCCNC(=S)Nc2ccc(N3CCCC3=O)cc2)c1 225338587 FYFYWOIDIIGIFJ-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB CC[C@@H](NS(=O)(=O)Cc1c(F)cccc1Cl)c1ccc(OC)c(C)c1 225460463 GCSJIZJFGUIZQH-QGZVFWFLSA-N 385.888 4.367 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(F)cc2)c1 225547814 FHOLZKPFOYOVMW-UHFFFAOYSA-N 380.872 4.185 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225719602 RLUCRGNHKCXJBS-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CCOc1cccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)c1 225819436 OXCSIJZEQUHWSL-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB COc1cc(OC)cc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)c1 226272254 ZPAAXGGYPHOJGY-UHFFFAOYSA-N 380.322 4.037 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2ccc(Br)c(N)c2)c(C)c1 226272376 VRVHDZRNOBBVAA-UHFFFAOYSA-N 376.298 4.438 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)c1cccc(C(F)(F)F)c1 244942745 CXZQOOADQICRTC-KRWDZBQOSA-N 397.443 4.494 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)cc1 253562808 DSPCDXDGJUVZSN-UHFFFAOYSA-N 382.533 4.312 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)n1-c1cccnc1 260762738 HFRFIJNDMMCRIB-UIAACRFSSA-N 375.501 4.165 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1C 409179585 RPYODWJHFLDWML-UHFFFAOYSA-N 377.396 4.171 0 40 GIAB CC(C)c1scnc1C(=O)NCC1(c2ccc(Cl)cc2)CCOCC1 585084913 SLHPNGRETCJUIP-UHFFFAOYSA-N 378.925 4.398 0 40 GIAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(O)cc3)C2)cc(C)c1Cl 585272738 JGONUXSLVRSJJS-OAQYLSRUSA-N 375.896 4.068 0 40 GIAB O=C(Nc1ccccc1)N1CCC[C@@H](COc2ncccc2C(F)(F)F)C1 1775969235 DUFSGOSALBQVAD-CQSZACIVSA-N 379.382 4.423 0 40 GIAB Cn1cc(-c2ccc(CCNC(=O)C3(c4cccs4)CCCC3)cc2)cn1 1889211627 SYXQBJYYMVAHBC-UHFFFAOYSA-N 379.529 4.319 0 40 GIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 829469 KBPNBGORDWFPDF-AWEZNQCLSA-N 381.457 4.064 0 40 GIAB biogenic C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)[C@H](C)C1 918180 IOPQGJITFDOYKC-VXGBXAGGSA-N 392.381 4.269 0 40 GIAB Cc1ccc2c(c1)C(C)(C)[C@]1(/C=C/c3ccc(Br)cc3)NC(=O)CN21 2099645 XEFNYKWEHFAINN-RQWLHQTBSA-N 397.316 4.395 0 40 GIAB biogenic Cc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1C 2720423 VLKPNJAQKDSKDQ-UHFFFAOYSA-N 379.485 4.425 0 40 GIAB CCCCOc1c(I)cc(Br)cc1C=O 2767668 DKMBNBICCFKLSC-UHFFFAOYSA-N 383.023 4.045 0 40 GIAB COc1ccc([C@@]2(C(F)(F)F)N=C3Sc4cc(C)ccc4N3C(=O)N2)cc1 3198201 AQJVFAQSWPRIHX-KRWDZBQOSA-N 393.390 4.410 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1c(F)cccc1Cl 3255761 IZCNRWQFXKRUGC-UHFFFAOYSA-N 391.247 4.040 0 40 GIAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCc3ccccc3)n2)cc1 3300846 WEGJSDUEPBXJBZ-UHFFFAOYSA-N 380.469 4.233 0 40 GIAB COc1cccc(NC(=O)[C@H](Nc2ccc3c(c2)OCCO3)c2ccccc2)c1 3303728 JYQZDDHTZDRPBS-JOCHJYFZSA-N 390.439 4.258 0 40 GIAB Fc1ccc([C@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088118 JYJURDFMGKAEEJ-NRFANRHFSA-N 379.504 4.149 0 40 GIAB CCCCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccncc1 4161378 SLEKEFMOSPJOSV-HOTGVXAUSA-N 387.553 4.022 0 40 GIAB COC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)NC2(C)C 4275271 JHZGYCATFGSPPD-UHFFFAOYSA-N 378.519 4.008 0 40 GIAB O=c1[nH]c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c12)CCCC3 4285744 DKKAEBOVGQQPBJ-UHFFFAOYSA-N 396.497 4.206 0 40 GIAB CC(C)ON1C(=O)CN(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 4357078 MJJUMMNPLHIWMZ-GOSISDBHSA-N 393.270 4.317 0 40 GIAB COC(=O)[C@H](C)Oc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C 4586194 FUWCNCNVMLNKIY-ZDUSSCGKSA-N 378.380 4.455 0 40 GIAB biogenic O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2ccc(Cl)cc2)c1=O 5269431 WRQYWIWLODEKEX-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB Cc1cc(=O)c(C(=O)N[C@@H]2CCCc3ccccc32)nn1-c1ccccc1Cl 5279075 NFTDIWAQZDWIFQ-GOSISDBHSA-N 393.874 4.002 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 5425779 GGMUVRXWFWCUAS-LBPRGKRZSA-N 379.378 4.482 0 40 GIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(C)noc1C 5505740 MHUVYSWUTOPUAO-UHFFFAOYSA-N 377.393 4.179 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 5625739 UTQAWKRUTNWPHS-WMLDXEAASA-N 388.943 4.091 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccccc2)cc1 5735846 ASCSBSBAGQVZJR-UHFFFAOYSA-N 392.528 4.347 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(C)c2)NC(=O)N1 5864519 LGAOUUKVGBXETO-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB CCOC(=O)c1c(NC(=O)CCC2CCCCC2)sc(C(=O)N(C)C)c1C 6047058 LSYXCQMCXWYPGL-UHFFFAOYSA-N 394.537 4.234 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1Cc1cccs1 6085156 SXAQAGHPNQQACM-UHFFFAOYSA-N 388.876 4.303 0 40 GIAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(-c2ccco2)nc2ccccc12 6607945 SRQBAGGYUDTVFQ-HNNXBMFYSA-N 386.407 4.065 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc4ccccc4[nH]3)c2Cl)cc1 6971264 RDBIGFUURARCLO-UHFFFAOYSA-N 379.851 4.330 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C)c2)cc1 7109177 BRUMJEPRFKMQEE-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2C)c2ccccc2)cc1 7235209 KVYHGPXUFHUFJD-SFHVURJKSA-N 378.501 4.473 0 40 GIAB COc1ccc(-c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC)cc1 7423320 ZHYPWWFSGDEFLD-UHFFFAOYSA-N 399.468 4.180 0 40 GIAB NC(=O)N[C@@H](CC(=O)NC1CCCCC1)c1cccc(Oc2ccccc2)c1 7653176 OMUMIEAMLZRVIQ-FQEVSTJZSA-N 381.476 4.027 0 40 GIAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 7882579 QNMHXNSXOLMCHC-CQSZACIVSA-N 376.378 4.314 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 8186054 UWQDUJHUASLMHI-OXQOHEQNSA-N 396.487 4.021 0 40 GIAB Cc1nc2cc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)ccc2o1 8262586 CQLOOVZLDUFZFJ-INIZCTEOSA-N 385.423 4.281 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21 8959339 ZGTUBEQLGUKGBQ-UHFFFAOYSA-N 382.504 4.223 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1 9582096 ZMKPEUGRNVQGKI-UHFFFAOYSA-N 376.671 4.152 0 40 GIAB O=C(Cc1c(F)cccc1Cl)OCC(=O)c1ccc(Br)s1 9746842 HYZFGYYUETVHCE-UHFFFAOYSA-N 391.645 4.272 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(Br)s1 10500617 IAOMRBRFSOOIKP-UHFFFAOYSA-N 377.307 4.283 0 40 GIAB COc1cccc(OCc2noc3cc(OC(=O)c4cccnc4)ccc23)c1 11854270 UWWHFQNXZUXZMZ-UHFFFAOYSA-N 376.368 4.030 0 40 GIAB COc1ccc2c(c1)N[C@]1(CCCN(C(=O)[C@H]3CC=CCC3)C1)c1cccn1-2 12117306 OESVXDDTYGKPCM-SBUREZEXSA-N 377.488 4.085 0 40 GIAB CCc1ccc(/C=C/C(=O)N2CCN(c3nsc4ccccc34)CC2)s1 12274263 NQIPJQKAGBBHMK-MDZDMXLPSA-N 383.542 4.282 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cnccn1 12532296 WBFNQOQGFUSJCV-GUXCAODWSA-N 381.476 4.347 0 40 GIAB O=C(NCc1ccccc1)/C(=C/c1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1 12551712 GPLFFRBJYIJUDI-XMHGGMMESA-N 397.434 4.118 0 40 GIAB C/C=C/c1ccc(OCc2nc(N)nc(Nc3ccccc3C)n2)c(OC)c1 12554051 YZKOLOPTPQYUJY-QPJJXVBHSA-N 377.448 4.127 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCc1c[nH]c2ccccc12 12569257 DKFWWYGEMKVTTL-UHFFFAOYSA-N 386.499 4.279 0 40 GIAB O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(F)cc1F 12776931 LZQCLSNLERCHGS-UHFFFAOYSA-N 386.377 4.341 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccccc1C(=O)c1ccccc1 12896310 GZGQQCBCPFKEMV-NRFANRHFSA-N 388.467 4.078 0 40 GIAB c1ccc(-c2nc(NCc3ccc(N4CCOCC4)nc3)nc3ccccc23)cc1 12910205 OADSQLSOUJOAMK-UHFFFAOYSA-N 397.482 4.141 0 40 GIAB Cc1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)c(C)n1Cc1ccco1 12917514 FYJSAQHIKSGTLO-UHFFFAOYSA-N 391.471 4.025 0 40 GIAB CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1Cl 12926554 QIIBZWOYLFTLAG-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1ccc(NC(=S)N(C)Cc2cc3cccc4c3n(c2=O)CCC4)cc1 13687328 AUMCTUQRQJBQNA-UHFFFAOYSA-N 377.513 4.085 0 40 GIAB COc1ccc(-c2noc(CCC(=O)N[C@H](C)c3ccc(Cl)cc3)n2)cc1 14058385 RLBFUWWSTFJYND-CYBMUJFWSA-N 385.851 4.209 0 40 GIAB CCc1c(C)nn(-c2nc(C)cc(C)n2)c1OC(=O)[C@@H](CC)c1ccccc1 14608435 INEYYEVANWIFHV-IBGZPJMESA-N 378.476 4.249 0 40 GIAB CCOc1ccc(CCNC(=O)CCc2ccc(Cl)cc2)cc1OCC 14701925 SMXWCIDOLHKICL-UHFFFAOYSA-N 375.896 4.429 0 40 GIAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)c1nc2ccccc2[nH]1 15623787 KFSIZDZARQMNNX-SFHVURJKSA-N 376.485 4.335 0 40 GIAB COc1ccc(OC)c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)c1 15838707 VJLRCYRSRKEYBM-UHFFFAOYSA-N 387.819 4.294 0 40 GIAB CC(C)(C)CC(=O)N1[C@H]2CC[C@@H]1c1c(nc(-c3ccncc3)nc1NC1CC1)C2 19082522 FXODZQSDTWINQF-FUHWJXTLSA-N 391.519 4.137 0 40 GIAB COC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1sc(-c2ccccn2)nc1C 19234899 SUHIZJCDGBIUGN-INIZCTEOSA-N 395.528 4.499 0 40 GIAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C4CC4)C3)noc2n1 19451998 IKYONLRPLXBMDN-LBPRGKRZSA-N 381.398 4.481 0 40 GIAB CC(C)c1nc2ccc(NC(=O)c3ccoc3CN3CCOCC3)cc2s1 19453865 UKNHNDRTISCBOO-UHFFFAOYSA-N 385.489 4.097 0 40 GIAB CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(Cc2ccccc2)C1 19591296 LAKUVGJNIRMRJB-AREMUKBSSA-N 399.538 4.320 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)N[C@@H](C)CCc3ccc(Cl)cc3)c2n1 19714880 JOOMUEVEDZZQSK-NSHDSACASA-N 392.837 4.380 0 40 GIAB COc1ccc2cc(C(=O)NCCc3nc4cc(C)c(C)cc4[nH]3)c(C)nc2c1 19715215 PYRQKYZCHWJVNC-UHFFFAOYSA-N 388.471 4.017 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4cccs4)cc3n2)cc1Cl 20610802 XHVBXPYZOLPMKH-UHFFFAOYSA-N 384.848 4.396 0 40 GIAB C[C@@H](CCc1ccco1)NC(=O)Cn1ccc2ccc(Br)cc21 20720800 OSWMVMNLBKWDFQ-ZDUSSCGKSA-N 375.266 4.134 0 40 GIAB O=C1[C@H]2CS[C@@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccc(F)cc1 22134140 RXLSWSVSBPSJSS-ZBFHGGJFSA-N 396.365 4.427 0 40 GIAB COc1cc(C(=O)Nc2ncccc2O)ccc1OCc1ccc(Cl)cc1 22263333 VOFDGFGAPIBDME-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB CCN(CC)CCN[C@@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 22871011 IWOGQWYWHLDFGU-HNNXBMFYSA-N 383.747 4.047 0 40 GIAB Cc1ccccc1CN1CCCN(C(=O)c2cccc(Br)c2)CC1 27391295 WASFWBJRFZMEGN-UHFFFAOYSA-N 387.321 4.106 0 40 GIAB CCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(C)c2)cc1 27664658 SKNYLCXAYZFAOF-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2cc(C)cc(C)c2)cc1C 27741020 HWWZNJHOHPGHRF-UHFFFAOYSA-N 381.432 4.078 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1csc(-c2ccco2)n1 29572191 SWHCXAUEUUENKY-UHFFFAOYSA-N 381.457 4.282 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3cccc(OC)c3)sc2c1 32119048 OAOPTURNXIHHKI-UHFFFAOYSA-N 399.541 4.196 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cn(C)c3ccccc23)N2CCCCC2)cc1 32747939 KYYGOCWUHSPWQM-QHCPKHFHSA-N 391.515 4.144 0 40 GIAB CCOc1ccc([C@H]2CCCN2CCS(=O)(=O)c2ccc(Cl)cc2)cc1 32764777 NEFFQWYVEIUJTI-HXUWFJFHSA-N 393.936 4.350 0 40 GIAB Cc1cc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cnn(C(C)C)c3n2)c(C)o1 32876642 WTAAAMDNLMQZLN-GASCZTMLSA-N 396.491 4.138 0 40 GIAB Cc1nn(C)c2ncc(C(=O)Nc3ccccc3CN(C)C3CCCCC3)cc12 32900680 ILNVAXFVBGCXEO-UHFFFAOYSA-N 391.519 4.294 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33271971 GWGQVUUKGCLKTH-UHFFFAOYSA-N 378.453 4.053 0 40 GIAB COc1ccccc1[C@@H](OC(=O)c1cccs1)C(=O)NCc1cccs1 35289909 LCLHCWOOPRFDEI-QGZVFWFLSA-N 387.482 4.033 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2cccc(Cl)c2)cc1OC 35324473 RABZRVKVOGPSGJ-OAHLLOKOSA-N 383.835 4.017 0 40 GIAB Cc1c([C@H](C)NC(=O)c2cc(-c3ccco3)on2)cnn1-c1ccc(F)cc1 40080602 QHKIOSANJZRILP-LBPRGKRZSA-N 380.379 4.059 0 40 GIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(NC(=O)c2cccnc2)c1 40086830 UXNCDMJOZUVRNN-UHFFFAOYSA-N 399.372 4.283 0 40 GIAB Cc1ccc(Sc2ccc(NC(=O)C(=O)Nc3cc(C)on3)cc2)c(C)c1 40144337 RAHFNJZAMHCXCI-UHFFFAOYSA-N 381.457 4.328 0 40 GIAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Br)ccc1O 44028583 IBZKBHPSWJNOPY-UKTHLTGXSA-N 387.233 4.099 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)no2)cc1OC 46086372 GNCYUVFUHMNBAG-NSHDSACASA-N 399.472 4.192 0 40 GIAB c1ccc(CN2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 57681241 KZQXLKASXWPFQP-UHFFFAOYSA-N 387.512 4.076 0 40 GIAB CC(C)COc1ccc(CNC(=O)NCCCCN2CCC[C@H](C)C2)cc1 58168672 DPJYAGVTKWHTRS-IBGZPJMESA-N 375.557 4.033 0 40 GIAB O=C(c1ccccc1OCc1ccc(Cl)cc1)N1CCCN(C2CC2)CC1 58439217 YXLQWYAAQNFQHS-UHFFFAOYSA-N 384.907 4.229 0 40 GIAB O=S(=O)(NC1CCCC1)c1ccc(Oc2ccc(Br)cc2)cc1 59475315 WZRNJHQNQBKPBQ-UHFFFAOYSA-N 396.306 4.462 0 40 GIAB CCCOc1ccc(NC(=O)C[C@@H]2c3ccccc3CCN2C(C)=O)c(C)c1 59826105 HUOJLXSKJPNPPH-JOCHJYFZSA-N 380.488 4.258 0 40 GIAB O=C(NCC1(c2cccc(Cl)c2)CCOCC1)N(Cc1ccccn1)C1CC1 65553366 RXYOKRZSXUYPQK-UHFFFAOYSA-N 399.922 4.157 0 40 GIAB CCOCCCn1c(SCc2ccc(OC)cc2)nc2ccccc2c1=O 67259164 NJRHNNUNVLTESO-UHFFFAOYSA-N 384.501 4.124 0 40 GIAB Cc1nc(-c2ccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)no1 69414835 YXYZNVGAZYGKRM-UHFFFAOYSA-N 384.335 4.131 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccco3)CC2)c2ccccc21 96242323 XSKQXRLPVQGEBW-GOSISDBHSA-N 394.515 4.199 0 40 GIAB CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1cccc(C(C)=O)c1 97081170 ZRMAKRXWEXTASP-GOSISDBHSA-N 389.496 4.143 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1F 98211765 HLBYPWIABZHTEF-UHFFFAOYSA-N 398.869 4.140 0 40 GIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 100744363 KXUAFUGBPADKAL-KBRIMQKVSA-N 397.858 4.485 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c12 101987067 IBDNXGLAJIODLW-LCGIIJARSA-N 378.476 4.091 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4ccccc4F)C3=C(O)C2)cc1 102624583 DOBJQVRWNKWVDX-SPLOXXLWSA-N 390.418 4.491 0 40 GIAB C[C@H](C(=O)N1CCCc2ccccc21)N1CCO[C@@H](c2ccc(Cl)cc2)C1 106109137 WZVOXNKCSNVASP-IIBYNOLFSA-N 384.907 4.081 0 40 GIAB O=C(NCc1ccc(CN2CCc3ccccc32)cc1)[C@@H]1C[C@H]1c1cccnc1 106160051 FQVSEGUDJKZCPP-XZOQPEGZSA-N 383.495 4.064 0 40 GIAB CCN(C(=O)Nc1nnc(C2CC2)s1)[C@@H]1CCN([C@H](C)c2ccccc2)C1 106924952 LTADSNRBKKRSIL-RHSMWYFYSA-N 385.537 4.105 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 222438728 CUDIBXIIWPDTIY-LJQANCHMSA-N 388.511 4.244 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 222457585 RXCVFYRDCFDJGD-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 222504889 KGVWGJVNPJEPCA-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 222969083 CUMVMGHWDSESLK-NRFANRHFSA-N 398.572 4.339 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 222979144 INIBRSHXNBKNAA-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)COc1cccc2c1CCCC2 223121284 TVRSXPDBRNXKFD-UHFFFAOYSA-N 380.488 4.113 0 40 GIAB CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 223272727 MHETWTZAHSQOLW-UHFFFAOYSA-N 396.468 4.262 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)c1 223791336 ONGKSKUNKKHJHQ-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 223794401 MXAYNJZJUBCLSP-QGZVFWFLSA-N 383.473 4.318 0 40 GIAB CCC(C)(C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224337052 CSTMSHRQHLARIG-UHFFFAOYSA-N 394.924 4.084 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1C 224429539 RRVMOGHZRXKNAJ-PMACEKPBSA-N 380.492 4.353 0 40 GIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CN2CCCC2)cc1 224826653 CPXYHGVFWSYCCR-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB CCOc1ccccc1CCCNC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 224844625 NVIPBBLBFYOYRD-GOSISDBHSA-N 381.516 4.480 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCc2ccccc2)cc1Cl 225385596 RYMDCURHYGPIOY-UHFFFAOYSA-N 376.909 4.436 0 40 GIAB Cc1cccc(CCCNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)c1 225393802 AUNKYCUKVSXRLI-UHFFFAOYSA-N 381.545 4.349 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1 225545381 FJVQXGKGNMYLFB-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1 225594635 BQMPVJFUGXWTTB-GASCZTMLSA-N 397.357 4.155 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257235212 GWWZCZQZHUIJAK-QGZVFWFLSA-N 394.446 4.433 0 40 GIAB Cc1ccc(CN2C[C@@H]3c4cc(-c5ccoc5)ccc4S(=O)(=O)[C@H]3C2)s1 306125552 CTTNPNRUQVOXTO-QUCCMNQESA-N 385.510 4.072 0 40 GIAB O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2c(Cl)cccc12 408626491 HOSXQTDXWJCFRS-UHFFFAOYSA-N 398.871 4.391 0 40 GIAB CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 408629214 QBHGLFQOSYXQAE-UHFFFAOYSA-N 399.922 4.431 0 40 GIAB COCCN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409134084 RTBIWNLYYKYDSS-LDADJPATSA-N 387.432 4.087 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409339271 GNVXMMIKOKLMDO-AWEZNQCLSA-N 384.480 4.220 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409411480 XIVYJKPCIFMVIC-QGZVFWFLSA-N 388.533 4.331 0 40 GIAB Fc1ccc(OCCNCc2cn(-c3ccccc3)nc2-c2cccnc2)cc1 521818902 DBKFOBAOKUUNNV-UHFFFAOYSA-N 388.446 4.242 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)c2cc(C)on2)Cc2ccccc21 643569359 DQPZGWRWEBYYIM-UHFFFAOYSA-N 383.492 4.333 0 40 GIAB CN1C(=O)C[C@H](c2nc(-c3ccsn3)no2)[C@H]1c1ccc(Cl)c(Cl)c1 651361495 ZBXFLUAGWHGIQA-LKFCYVNXSA-N 395.271 4.187 0 40 GIAB C[C@@H](c1ccccc1)N1CCC(NC(=O)c2cccc(N3CCCC3)c2)CC1 668831733 OGVYERYHNIRXTJ-IBGZPJMESA-N 377.532 4.242 0 40 GIAB Cc1cccnc1CN1CCC[C@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912614 QMFHSEMZAAOVRQ-JOCHJYFZSA-N 388.939 4.456 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1C 894702 GDMGOIXLRVAKHG-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 1085048 OZQXSJGBHCCBBZ-SFHVURJKSA-N 388.851 4.442 0 40 GIAB CNC(=O)c1cc(Nc2nnc(-c3ccccc3)c3ccccc23)ccc1OC 1248888 MJKYASIJCPEQNT-UHFFFAOYSA-N 384.439 4.409 0 40 GIAB COc1cc(OC)cc(-c2cc3nc(C)cc(N4C[C@H](C)C[C@@H](C)C4)n3n2)c1 1340792 KEFOUDLZSOLTGP-HUUCEWRRSA-N 380.492 4.204 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc5ncccc45)cc3n2)cc1 1346237 ZZYUUZNFTXALLN-UHFFFAOYSA-N 395.422 4.230 0 40 GIAB COc1ccc2c(c1)[nH]c1c(N3CCN(c4cc(C)ccc4C)CC3)ncnc12 2414785 LKRGMHPHUWXGKL-UHFFFAOYSA-N 387.487 4.063 0 40 GIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccs1 2427137 JUFWPDXGENEJHJ-IBGZPJMESA-N 396.512 4.132 0 40 GIAB COC(=O)c1ccc(COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 2627194 MKILXAQSWKNMMB-UHFFFAOYSA-N 395.411 4.014 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O 2713488 HBSBMXMOJNSISI-UHFFFAOYSA-N 393.468 4.454 0 40 GIAB CC(C)CCn1c(SCC(=O)NC2CCCCC2)nc2ccsc2c1=O 2925063 HFYKCYPNHQQRCE-UHFFFAOYSA-N 393.578 4.045 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1cc(Br)ccc1Cl 3257065 JGGFHXWFBITVJK-RNCFNFMXSA-N 389.746 4.286 0 40 GIAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl 3364271 OYOPYZXBHFJXPZ-UHFFFAOYSA-N 396.255 4.102 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1c(Cl)cccc1Cl 3513791 RXYBOOPVBAFJLD-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cc1OC 3517665 QYXOJZNXHRRBQY-UHFFFAOYSA-N 394.265 4.264 0 40 GIAB COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](C)CCc3ccccc3)c(C)c12 4090017 XVZAKPKSULXJMO-INIZCTEOSA-N 393.483 4.098 0 40 GIAB biogenic CCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4121992 JAQBKJOJDIBDIT-UHFFFAOYSA-N 399.363 4.057 0 40 GIAB C[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ccc(Cl)cn1 4247335 PECPUVGUIFRNOM-ZDUSSCGKSA-N 399.834 4.124 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 4871068 ORLWVQLWKYVYNX-QAPCUYQASA-N 392.455 4.347 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc1 5210610 LJRRQLVSJAHAHB-UHFFFAOYSA-N 383.517 4.222 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nc2c(s1)CCCC2 5264213 JQBVGZDZZZAQGM-UHFFFAOYSA-N 380.395 4.029 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1ccco1 5346102 ZHAGDUPCUZNYCR-HXUWFJFHSA-N 396.406 4.300 0 40 GIAB CSc1ccccc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12 5396666 FYJDZBQRZOHNIU-UHFFFAOYSA-N 382.485 4.394 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2SC(Nc3ccc(Cl)cc3)=NC2=O)cc1C 5722472 ACQSRWGWHHIWSG-MRXNPFEDSA-N 387.892 4.396 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 5838135 UWOVOOMRLDIXNK-HXUWFJFHSA-N 391.471 4.165 0 40 GIAB Cc1ccc(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc32)o1 6585383 SOPHDNCOZDLYCW-ZDLGFXPLSA-N 398.415 4.021 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1 6629888 APLDATPENZCHMJ-UHFFFAOYSA-N 399.560 4.442 0 40 GIAB C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 6864606 YOWKNPWURDUDTH-KSKOPSKJSA-N 395.499 4.144 0 40 GIAB C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 7630917 JJYDRAAJJMMLCK-MRVPVSSYSA-N 382.272 4.282 0 40 GIAB CCOc1ccc(CCNC(=O)c2cccc(C(F)(F)F)c2)cc1OCC 7670993 CWDRIHUIQHUFDB-UHFFFAOYSA-N 381.394 4.475 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2ccccc2)cc1OC 7736941 VQFYSNAXOLIPJY-UHFFFAOYSA-N 389.451 4.207 0 40 GIAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OC 8110061 OPENPVRFZVNPBR-UHFFFAOYSA-N 387.192 4.060 0 40 GIAB COc1cc(CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(OC)c1 8130851 NJKSGBFKZNEUFO-UHFFFAOYSA-N 383.444 4.317 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1 8190239 GFWMBLUHDRYRBG-MRXNPFEDSA-N 392.430 4.334 0 40 GIAB CN(c1ccc(O)cc1)c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 8845895 UBNCFQCITZKCTQ-UHFFFAOYSA-N 380.878 4.103 0 40 GIAB CC[C@H](C(=O)Nc1nnc(CCc2ccc(OC)cc2)s1)c1ccccc1 9095432 CCLDHTLKIZMMBG-SFHVURJKSA-N 381.501 4.464 0 40 GIAB CN1CCN(c2ccccc2NC(=O)c2cc(C3CC3)nc3ccccc23)CC1 9469403 OMPDHCUDSQXSNO-UHFFFAOYSA-N 386.499 4.116 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCCC2)cc1Cl 10119242 IEJQPCOKTXDZJL-UHFFFAOYSA-N 382.847 4.073 0 40 GIAB COc1ccc(C)cc1-n1c(SCc2ccccn2)nc2ccccc2c1=O 10395671 NABMDRXACGBFSD-UHFFFAOYSA-N 389.480 4.390 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 10541214 YVHBJZHKLZDBTR-UHFFFAOYSA-N 378.432 4.310 0 40 GIAB CCN(c1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1)S(C)(=O)=O 11164374 JZRPSEMKYWIMGU-UHFFFAOYSA-N 377.849 4.103 0 40 GIAB CCCCc1nc(CN2CCC[C@H](n3c(=O)oc4ccccc43)C2)c(Cl)[nH]1 12087606 GFEFUVVJEPGDJP-AWEZNQCLSA-N 388.899 4.151 0 40 GIAB CCOc1ccc2cc3c(nc2c1)OC(=O)N(CCc1ccc(OC)cc1)C3 12222209 OGXXQZXINRPCEC-UHFFFAOYSA-N 378.428 4.199 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3Cc2cccc(OC(C)C)c2)cc1 12293181 KCTBQQXIRGFLJW-SVGJNIJCSA-N 381.516 4.497 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 12792317 RYQAVTLHYBXLOB-CQSZACIVSA-N 386.858 4.263 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12853003 BGMSIZZOLFKIKU-BLLLJJGKSA-N 378.881 4.044 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2F)ccc1C 12939478 GHUWZJYQOZNSRF-UHFFFAOYSA-N 398.887 4.070 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)NCCc3c[nH]c4ccccc34)n2)cc1 14197502 LILJIDUTSJAODY-UHFFFAOYSA-N 388.471 4.072 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1 15608849 VGESHQDBPHCWLR-UELRPHRMSA-N 388.414 4.468 0 40 GIAB CCn1cc(NC(=O)c2noc(C)c2COc2cccc(C(F)(F)F)c2)cn1 17080521 YDAQCONHAAGTKG-UHFFFAOYSA-N 394.353 4.050 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)CC3CCCC3)cc2)on1 19124274 JQTANZHAAXEDPD-UHFFFAOYSA-N 376.460 4.304 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@@H](C)CCC(C)C)c(=O)c12 19361829 IINJUJRPKGSLSC-HNNXBMFYSA-N 397.544 4.374 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2Cc2cnn(C)c2C)n1 19690889 UHECHQCAWZMOCI-HSZRJFAPSA-N 378.495 4.499 0 40 GIAB Cc1ncsc1C(=O)N1CCCCC[C@@H]2N[C@H](Cc3ccccc3)C[C@@]21C 19713453 GPLDRJGGOCUCNK-DXIQSLLYSA-N 383.561 4.200 0 40 GIAB Cc1ccsc1-c1nnc2sc(-c3cncc(Br)c3)nn12 20729070 WAEGIFKVCWFACZ-UHFFFAOYSA-N 378.280 4.047 0 40 GIAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 21800262 CVEDHBLGVNAQGZ-OUKQBFOZSA-N 387.483 4.254 0 40 GIAB Oc1c([C@@H](c2ccc(F)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12 22852197 BIIDLOATHYOXHO-OAHLLOKOSA-N 384.436 4.081 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1cccnc1)Cc1ccc(OC(C)C)c(OC)c1 22931876 ADRUQHQZVMIWDF-JOCHJYFZSA-N 397.563 4.364 0 40 GIAB Cc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)sc1C 24229821 KRXCPHBRJODIAA-UHFFFAOYSA-N 382.451 4.342 0 40 GIAB Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 24883859 HCCJWVMGDOWPKN-UHFFFAOYSA-N 394.500 4.156 0 40 GIAB CC(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)s1 24928467 HJDAZSQDUGVNQF-OAHLLOKOSA-N 376.547 4.215 0 40 GIAB COc1cc(NC(=O)c2sc3ccccc3c2C)c(C(=O)N(C)C)cc1OC 25218482 QQBAYVOLHVYPFU-UHFFFAOYSA-N 398.484 4.181 0 40 GIAB COc1ccc(CN(Cc2nc(O)c3oc4ccccc4c3n2)C2CC2)cc1 28720660 FOPAAPKGRVMBMT-UHFFFAOYSA-N 375.428 4.255 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)Nc1ccc2nc(C)sc2c1 29412539 QSOGCOWSJTYUQD-NSHDSACASA-N 398.488 4.011 0 40 GIAB COc1ccccc1NC(=O)N1CCC(C(=O)Nc2cccc(C)c2C)CC1 35291416 WZYFSKHSAJPSSN-UHFFFAOYSA-N 381.476 4.195 0 40 GIAB CC(C)c1ccc(CN(C(=O)C[C@H](NC(N)=O)c2ccccc2)C2CC2)cc1 40049274 JFKFYBNWLNWNMU-NRFANRHFSA-N 379.504 4.101 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)n1 40129413 VGOOJXYBDMAWIJ-UHFFFAOYSA-N 381.457 4.169 0 40 GIAB CCSc1nnc(SCc2ccc(OCc3nccn3C)cc2)s1 40134575 BCVGKYIAEYZTFT-UHFFFAOYSA-N 378.548 4.255 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2c(F)cccc2F)c(OC)c1 40283110 ZVZQOKFBVSVSBT-GFCCVEGCSA-N 385.370 4.291 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)Nc1ccc(C)c(C(F)(F)F)c1 43901338 UDEVASBVXBFIGP-UHFFFAOYSA-N 395.381 4.091 0 40 GIAB COc1cc(CS[C@H](C)C(=O)NCc2ccccc2)ccc1OC(F)F 45090315 LLBVXGDLKXNDMV-CYBMUJFWSA-N 381.444 4.235 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)ccc1C 46417501 ZPAPDPVOUMHHJC-SFHVURJKSA-N 386.879 4.209 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)CSc2ccc(Br)cn2)cc1 48310530 QXZUNWXHQKAFFG-GFCCVEGCSA-N 379.323 4.376 0 40 GIAB O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1cccc(Cl)c1 51364599 YQXJXKSHVZLIPR-SFHVURJKSA-N 378.859 4.176 0 40 GIAB CC(=O)N(c1ccc(Cl)cc1)c1nc(CSc2nc(C)n[nH]2)cs1 54916092 KKNCMFMMJBACCN-UHFFFAOYSA-N 379.898 4.200 0 40 GIAB O=C(Cc1cccs1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57622089 FXKKANJVRNSMDK-UHFFFAOYSA-N 391.540 4.252 0 40 GIAB CC(C)(C)c1noc(COC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)n1 64279761 ZVSNPRKSBVNDTH-UHFFFAOYSA-N 386.448 4.041 0 40 GIAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)NCCc1cccs1 65306240 XHULDOMXXMSEGA-UHFFFAOYSA-N 378.910 4.278 0 40 GIAB COc1cccc(C(=O)Cn2nc(-c3ccc(CC(C)C)cc3)ccc2=O)c1 67206871 JATJCMMMOVIEED-UHFFFAOYSA-N 376.456 4.000 0 40 GIAB O=C(NCC1(c2cccs2)CCOCC1)c1ccc(OC(F)(F)F)cc1 77200798 JLBDLUXUCGSGBV-UHFFFAOYSA-N 385.407 4.125 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)N1CCOC[C@@H]1c1ccccc1 78936414 FANKIQQVGZMGFO-GOSISDBHSA-N 380.444 4.334 0 40 GIAB CC(C)(C)OC(=O)NC[C@H](C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1 84240503 FAXZHQJAWMHTNR-SFTDATJTSA-N 394.515 4.489 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1nc2ccccc2s1)C1CC1 96010472 QBTQMZFIQOJYCR-AWEZNQCLSA-N 376.478 4.033 0 40 GIAB Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(-c3ccc(Cl)cc3)o1)C(=O)N2 96319158 CMSXNFULJNKOIH-NRFANRHFSA-N 381.815 4.321 0 40 GIAB C[C@@H](CCCOc1ccccc1C(N)=O)N[C@H](c1cc(F)ccc1F)C1CC1 97162377 GUCHTVJBFCKGEI-QKKBWIMNSA-N 388.458 4.352 0 40 GIAB Cc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 100425032 KZUIWZMNCBEBHM-DHIUTWEWSA-N 377.532 4.380 0 40 GIAB O=c1nc2n(nc1-c1ccccc1)[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1-2 101892633 HPLZZOISYGDLLC-INIZCTEOSA-N 393.661 4.267 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219300984 ORJMRQYLQXAVOH-AWEZNQCLSA-N 385.489 4.347 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 222380905 GJMCNBKZALUNNX-LJQANCHMSA-N 394.559 4.388 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 223550718 QXCGFVXYSBSLFK-LJQANCHMSA-N 398.572 4.339 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223713620 BPGXGAYCAIEYEW-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223807203 NIIRLWKPGMLXKX-SFHVURJKSA-N 396.506 4.153 0 40 GIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1 224202869 LHDOAIKSLDHHDT-SFHVURJKSA-N 389.879 4.145 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cc(OC)ccc3OC)o2)cc1 224859209 BCEHYYMDJSMHBQ-UHFFFAOYSA-N 396.443 4.329 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225049123 RMYPTRCGCLQEBB-UXHICEINSA-N 396.531 4.014 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 225154600 QIQYMDAPQIAASU-UHFFFAOYSA-N 398.528 4.129 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccnc1O[C@@H]1CCSC1 225726938 ZMAMJFSLXVOJLB-LLVKDONJSA-N 386.370 4.376 0 40 GIAB CCN(C(=O)C(F)(F)F)c1ccc2nc(-c3ccc(OC)c(OC)c3)oc2c1 226284050 BNDIIKBVYUNFTO-UHFFFAOYSA-N 394.349 4.427 0 40 GIAB CCCCC(=O)NC(=S)Nc1cc(-c2ccc(C(=O)O)o2)ccc1Cl 226351059 SDQDNDAWKQUMBF-UHFFFAOYSA-N 380.853 4.301 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 253475503 UIKIONWHSWYVIV-GJBLVYBDSA-N 385.876 4.481 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253534307 DGABKXLVXPYZII-SYBMRYCQSA-N 392.580 4.478 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306127945 GLJKZCURVJTIRD-OAQYLSRUSA-N 397.482 4.120 0 40 GIAB CN1C(=O)N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409191372 WSIGDKPWHCNURK-FYJGNVAPSA-N 381.435 4.365 0 40 GIAB Cn1c2c(s/c1=N\C(=O)c1cccc(Br)c1)CCc1ccccc1-2 409194870 DMARYTJZPFOHQF-VZCXRCSSSA-N 399.313 4.356 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)c1ccccc1 409224515 KRGUIUBWGKVPII-SXGWCWSVSA-N 375.808 4.398 0 40 GIAB O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1csc(Cc2cccc(F)c2)n1 503377532 UVXJSHSUWBUNHT-QGZVFWFLSA-N 388.508 4.485 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccccc1Br)c1cc2ccccc2o1 575620211 IYEPYXQZGVUCRC-MRXNPFEDSA-N 387.277 4.228 0 40 GIAB Cc1cc2cc(NC(=O)N3CCC=C(c4cn(C(C)C)nn4)CC3)ccc2[nH]1 577342772 GHTLFFLRXZTHDA-UHFFFAOYSA-N 378.480 4.360 0 40 GIAB CCn1c(CN2CCC[C@H]2CCc2ccccc2)nc2cc(C(=O)O)ccc21 577737588 YKTAZIIEEYJDJP-IBGZPJMESA-N 377.488 4.352 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ccn(C(F)F)n2)CN1c1ccc(F)cc1 1615121496 OGAUEDYTXBBSMN-FQEVSTJZSA-N 392.425 4.081 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)c1 681054 OODGINLYGOEQHO-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCc2ccccc21 990794 PREGFDQQYHBIGQ-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB COc1cc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c(OC)cc1Cl 2735071 UDFSIXJBAXGOTC-UHFFFAOYSA-N 376.840 4.204 0 40 GIAB O=C(CSCC(=O)Nc1cc(Cl)cc(Cl)c1)Nc1ccc(F)cc1 2888479 KJMRAJMSUYCNOK-UHFFFAOYSA-N 387.263 4.443 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)c(OC)c1 3227448 GWUMXHYHUDNGRW-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCOc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2cccnc2)cc1 3280768 AOLBFLGDZRUDDI-LJQANCHMSA-N 394.500 4.332 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)cc1 3334821 ISOUHXKOOVUKNH-INIZCTEOSA-N 381.520 4.326 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C)c1ccc(F)cc1 3448641 ZHIQOYZYYNCZOT-RYUDHWBXSA-N 398.261 4.484 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2)c1 4036359 YHGXTXQTXHNFOK-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB COc1ccc(-c2ccc(SCC(=O)c3ccc(F)cc3)nn2)cc1OC 4355711 WDSCAZRMVCYEFV-UHFFFAOYSA-N 384.432 4.275 0 40 GIAB Cc1cccc2c1nc1s/c(=C/c3ccc(-c4ccccc4F)o3)c(=O)n12 4657303 FZZYZFNGHBDWFX-WOJGMQOQSA-N 376.412 4.164 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 4836207 GTILKTAKWNWOHJ-UHFFFAOYSA-N 393.483 4.090 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)c2ccc(Cl)cc2)c2ccccc2S1 5077266 FNHWCBPIIMHCLI-CYBMUJFWSA-N 375.877 4.414 0 40 GIAB COCc1c(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)oc2ccccc12 5202874 LZRYMGCBMQQIQE-UHFFFAOYSA-N 390.338 4.220 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)sc2c1 5400138 DLYDBOMCVZSRCY-UHFFFAOYSA-N 399.545 4.448 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c(C)c1 6233553 DWDDMEZBYPEFJX-UHFFFAOYSA-N 399.299 4.208 0 40 GIAB Fc1ccc(/C=C2\CCCC3=C2Nc2nnnn2[C@H]3c2ccc(F)cc2)cc1 6241362 NUQYSDFJBOPEQT-IURSYISVSA-N 377.398 4.488 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(C(C)C)cc3)C2=O)o1 6616929 RVEHKIOXPBUEDH-LICLKQGHSA-N 385.441 4.426 0 40 GIAB O=C(COc1ccc2ccccc2c1)Nc1nc(CN2CCCCC2)cs1 6652066 VYBHCYPIZWLFDX-UHFFFAOYSA-N 381.501 4.300 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@H](c1ccccc1)N1CCCC1 7686537 OEHROYVOCBBVSB-GOSISDBHSA-N 393.314 4.326 0 40 GIAB CSc1nc(C)c(CCC(=O)Nc2ccc(Br)cc2C)c(C)n1 8028976 MXLKISHICOEIBQ-UHFFFAOYSA-N 394.338 4.458 0 40 GIAB C[C@@]1(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)Cc2ccccc2C(=O)O1 8036244 MZMGBBFTLXUMCY-JTSKRJEESA-N 392.480 4.132 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@@H](C)C3CC3)c3ccccc3n2)cc1OC 8156368 SIIBKDVZGUZFOB-AWEZNQCLSA-N 376.456 4.447 0 40 GIAB C[C@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccccc1 8202167 DTRNGSJGMNDVQZ-INIZCTEOSA-N 379.529 4.353 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nc2ccccc2o1 8269998 XBEKFHKJCUHWTG-UHFFFAOYSA-N 381.819 4.391 0 40 GIAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8726308 GNHGHQQJEIYMIO-FOIQADDNSA-N 376.456 4.347 0 40 GIAB O=c1c2ccccc2nc(SCc2nc3ccccc3o2)n1-c1cccnc1 9368680 OPKJJEWSOBGJJU-UHFFFAOYSA-N 386.436 4.214 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)CCC3)c1 9467370 OHNXLOIDLHEMHW-UHFFFAOYSA-N 379.485 4.100 0 40 GIAB C[C@H](OC(=O)c1ccc(F)c(F)c1)C(=O)N(c1nccs1)C1CCCCC1 11193770 KDNWQFWVRKVIHP-LBPRGKRZSA-N 394.443 4.333 0 40 GIAB Brc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1 11279533 FTXGCLPXKBTTSS-UHFFFAOYSA-N 387.262 4.194 0 40 GIAB CC(C)C(=O)N1CCC2(CC1)C[C@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12120952 OETPNRLYTCVOTF-JOCHJYFZSA-N 399.922 4.189 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@@H](C)Nc2ccc(N3CCC(C)CC3)cc2)c1 12550248 LYLGXBISMKDCEM-QGZVFWFLSA-N 397.519 4.379 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 12567847 OUYKZOHVUIIKNA-JOCHJYFZSA-N 392.499 4.118 0 40 GIAB Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccnc2)cc1 12597867 NZIDVOKYCVIKLA-UHFFFAOYSA-N 387.464 4.064 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2O1 12740359 ZCXPROIXDSDBHS-FQEVSTJZSA-N 376.387 4.020 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)ccc21 12765463 RGLXWYKGJJTUTF-UHFFFAOYSA-N 385.399 4.105 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c12 12900303 FLYOMKNJLCDWTI-UHFFFAOYSA-N 398.369 4.390 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)sc2c1CCCC2 14006974 CDQRTLFZCMLGAM-NSHDSACASA-N 393.892 4.473 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@@H](Cc3ccccc3)n3cnnn3)cc2)c1 14118073 XZSOLESNKQVKFE-JOCHJYFZSA-N 399.454 4.196 0 40 GIAB CCOc1ncccc1C(=O)Nc1c(/C=C/c2ccc(OC)cc2)noc1C 14138734 QVEABRDWPWPARV-FMIVXFBMSA-N 379.416 4.208 0 40 GIAB Cn1cc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cn1 14183456 NGDSUMNZDYUNFU-KRWDZBQOSA-N 378.863 4.117 0 40 GIAB O=C(c1ccccc1)[C@@H]1C(/C=C/c2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 16020983 CBAZFOCQDJTTPE-JOVQVJFVSA-N 394.430 4.433 0 40 GIAB Cc1ccc2nc(-c3ccc(CNC(=O)c4ccc5c(c4)OCO5)cc3)oc2c1 16348649 VXRIRRUOKGNHJW-UHFFFAOYSA-N 386.407 4.462 0 40 GIAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1ccc2c(c1)OCCCO2 16350035 AFFPZGUIXPADDV-UHFFFAOYSA-N 398.484 4.143 0 40 GIAB Cc1cc(C)n(-c2nc(C(=O)Nc3ncc(Cc4ccccc4)s3)cs2)n1 19116495 NMWSBNPENBULMO-UHFFFAOYSA-N 395.513 4.245 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)N1CCCC[C@H]1CCc1ccccc1 19371015 AITBXBHIJDQTOB-FQEVSTJZSA-N 390.487 4.078 0 40 GIAB CCc1ncc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cn1 19523453 QMIQYCHNFOJNNX-XMMPIXPASA-N 389.499 4.204 0 40 GIAB CN(C)CC[C@H](NC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1)c1ccccc1 19662340 WMWJGZXHWGCJGT-HNNXBMFYSA-N 390.409 4.005 0 40 GIAB Fc1ccccc1Cc1nnc2sc(-c3cc(F)c(F)c(F)c3F)nn12 19910015 PJFDWZDPMAGKFG-UHFFFAOYSA-N 382.317 4.139 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 20610905 PXOLIFNJJUOBMJ-UHFFFAOYSA-N 398.875 4.183 0 40 GIAB O=C(O)C1CCN(C(=O)CCn2c(-c3ccccc3)cc3ccccc32)CC1 20739380 IPQBHEPWBJBJAP-UHFFFAOYSA-N 376.456 4.022 0 40 GIAB CC1CCN([C@@H](CNC(=O)[C@H]2Cc3ccccc3S2)c2cccs2)CC1 22681491 WUVUZYDPPBWKDP-FXAWDEMLSA-N 386.586 4.354 0 40 GIAB O=C(NC1CCCCCCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 23177598 QYEJXJNQETYCNB-FQEVSTJZSA-N 380.488 4.076 0 40 GIAB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccnn2Cc2ccccc2Cl)cc1 24652735 QYBCGCGDLIVIDB-OAHLLOKOSA-N 397.862 4.193 0 40 GIAB CC[C@@H](CNC(=O)c1ccc(SCc2csc(C)n2)cc1)N1CCCC1 24797412 OQZNGASRXLQLMA-SFHVURJKSA-N 389.590 4.348 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nc(-c3ccccc3)c[nH]2)cc1 26128715 GARNRIORXJMDON-CQSZACIVSA-N 379.485 4.249 0 40 GIAB COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(Cl)c(C)c1 26844570 HIENTBGSQIDHHD-UHFFFAOYSA-N 391.670 4.187 0 40 GIAB CCCCCOc1cc(S(=O)(=O)Nc2ccccn2)ccc1Br 28252150 IYAYDYCLMGZKHC-UHFFFAOYSA-N 399.310 4.214 0 40 GIAB COc1ccccc1OC[C@@H](O)CN(CCc1ccccc1)Cc1ccccc1 28295257 PTUNLEUWIKIBMV-QHCPKHFHSA-N 391.511 4.180 0 40 GIAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@H]1COc2ccccc2O1 32593929 QKLVWFJMMFTHGQ-HXUWFJFHSA-N 399.406 4.182 0 40 GIAB Cc1cc(OCC(=O)Nc2noc(-c3cccc(Cl)c3)n2)ccc1Cl 32622722 XYQJPRPROPRZED-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ncccn2n1 32871311 VTCRMKIJWMNIPB-UHFFFAOYSA-N 383.521 4.492 0 40 GIAB Cc1cc(C)c(NC(=O)CCCSCc2nnnn2-c2ccccc2)c(C)c1 32909411 PWJZYMHEDQVDMX-UHFFFAOYSA-N 395.532 4.240 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 32911839 JFFREGRYHRWTIA-WMZOPIPTSA-N 390.270 4.134 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1nncs1 35489190 PGFWBONFDQLNTR-OAHLLOKOSA-N 395.827 4.048 0 40 GIAB COc1ccc(OC)c(-c2csc(-c3nnn(-c4ccccc4)c3C)n2)c1 38486821 DSMBCQJTVWUCRV-UHFFFAOYSA-N 378.457 4.383 0 40 GIAB CC(C)(C)C(=O)NCc1ccc(C(=O)COc2ccc(F)cc2Cl)s1 39976018 ZSRFPLVFYAKJGC-UHFFFAOYSA-N 383.872 4.465 0 40 GIAB CCc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)sc2c1 40160296 SGGUBFSWDWMDLP-HNNXBMFYSA-N 379.485 4.159 0 40 GIAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3ccc(F)cc3)n2n1 43804368 XLCKIMAIVZVHBZ-UHFFFAOYSA-N 398.463 4.289 0 40 GIAB CCOc1ccc(CCCNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 44851477 PBAUPCPQVCGYBY-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NC[C@@H](c1ccsc1)N(C)C 48255444 OLZIOKKVSZXRSY-SFHVURJKSA-N 388.537 4.075 0 40 GIAB CC(C)CCC[C@@H](C)NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O 49548669 CNMNCPRUNZRBCD-GOSISDBHSA-N 391.515 4.395 0 40 GIAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1c1ccc(Br)cc1 58130590 SVCLLHWRSYLULM-IUODEOHRSA-N 397.313 4.026 0 40 GIAB CC(C)(C)[C@H](NC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1)c1ccc(F)cc1 65605405 CQDISGUCASMQFW-XJKSGUPXSA-N 389.437 4.096 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)on1 65806569 XIQMKBASWUHTDO-UHFFFAOYSA-N 395.846 4.368 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(C(F)(F)F)cc1 72227823 VEVFCEWGFLLVMR-KBPBESRZSA-N 375.177 4.427 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2cccs2)C1 72344790 LJRHYITURAQAQH-SFHVURJKSA-N 394.544 4.123 0 40 GIAB COc1ccccc1Cc1cccc([C@@H]2CCCN(C(=O)c3cccnc3)C2)n1 72349123 VSXLPNIMPLFGNR-HXUWFJFHSA-N 387.483 4.096 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 72357935 LSSATDCCBLXTCM-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB C[C@@H](c1nc2ccccc2n1CC(=O)N(C)c1ccccc1)N1CCCCC1 76556422 ISWBVDAKALRTEK-SFHVURJKSA-N 376.504 4.246 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2Br)s1 89286832 QXKCMBWZMDLPRK-UHFFFAOYSA-N 382.251 4.152 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2ccc(F)c(F)c2F)S1 95474559 WNOMTBNBKOCSGF-HNNXBMFYSA-N 383.395 4.244 0 40 GIAB C[C@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1ccccc1Br 95992038 SLPKPKACCHVCMK-ZIAGYGMSSA-N 382.298 4.046 0 40 GIAB O=C(Cc1ccc2c(c1)OCC2)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 96114450 LXQSQCMDHPQMKB-LJQANCHMSA-N 380.875 4.493 0 40 GIAB biogenic Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3C=CCC3)CC2)on1 100743738 FMGZPMCFCCNLRX-QRVBRYPASA-N 394.519 4.495 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cn1 100765672 GAZNCIMWVNQRIV-OALUTQOASA-N 399.560 4.002 0 40 GIAB Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cnn1C 118916047 FDNKFHFLLFZZSM-WTXKDBHASA-N 398.591 4.486 0 40 GIAB O=C(N[C@H]1COc2ccccc2C1)N1CCC(c2nc3ccccc3s2)CC1 195649417 UEPPAOLRPFRSOP-QGZVFWFLSA-N 393.512 4.189 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)cc1 223051630 UIAKGXWEMIFCIB-JOCHJYFZSA-N 380.532 4.043 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223094458 BSCOUAGBTROSFN-JOCHJYFZSA-N 396.531 4.051 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224313568 UPENVSKCWKIRJR-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccccc2Cl)c(Cl)c1Cl 224614090 NCEMOSASTVWLSI-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224932156 MZBUCUHQYXVFOU-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCOC(=O)CN(c1c(C)cccc1C)S(=O)(=O)c1ccc2ccccc2c1 225043635 SNOWTUZULBQMNE-UHFFFAOYSA-N 397.496 4.215 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C(=O)OCC 225792959 XECPZYGFHALVOA-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB COCCN(Cc1cccn1C(C)C)C(=O)c1ccc2oc(Cl)nc2c1 225984836 QFMOYYWIKIDQIA-UHFFFAOYSA-N 375.856 4.152 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCO2)C1[C@@H]2CCCC[C@@H]12 247487077 LDBRVIFQXGKARG-VAMGGRTRSA-N 377.484 4.294 0 40 GIAB Cc1ncc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cn1 257253484 JZCJZRHBPVVXKJ-RBBKRZOGSA-N 393.531 4.316 0 40 GIAB Cc1ccc2c(c1)OC1(CCN(Cc3ncccc3F)CC1)[C@H]1CCCO[C@H]21 257292405 QLHLXZXAMPCLML-PGRDOPGGSA-N 382.479 4.424 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c1 257341922 ZMLOGTHWNWDLKG-IBGZPJMESA-N 394.446 4.482 0 40 GIAB O=C(c1ccc(F)c(F)c1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390826710 OUBOFEVZEQVYEZ-UHFFFAOYSA-N 396.441 4.308 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2sc(C(=O)N3CCCC3)cc2c1 408713145 LPVJGCBIWPWMSW-UHFFFAOYSA-N 380.469 4.155 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(F)c1C 409176016 XAHXTCACNUGUER-UHFFFAOYSA-N 384.480 4.067 0 40 GIAB CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)C2(c3ccccc3C)CCC2)cc1 501891238 SUBMTLVNQXWWKH-QGZVFWFLSA-N 385.529 4.088 0 40 GIAB C[C@@]1(O)CCN(CC2CCCCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514290074 XWBDYCNQUOBUKC-SONWIMMPSA-N 398.591 4.440 0 40 GIAB biogenic,in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N(Cc1ccccc1)Cc1cc[nH]n1 518751293 NRUQVHKIZORFIW-BVYCBKJFSA-N 383.536 4.416 0 40 GIAB CCOc1cc2c(cc1[C@@H]1C[C@H]1c1nc(-c3cc(C)ccn3)no1)O[C@@H](C)C2 546993535 AOZOYKLRIFXNFR-JLJPHGGASA-N 377.444 4.433 0 40 GIAB Cc1nccc(OC2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)n1 585147004 JILGKNFFSYCEGM-UHFFFAOYSA-N 399.922 4.320 0 40 GIAB CC(=O)N1CCC[C@H](NCCc2ccc(C)c(C)c2)[C@@H]1Cc1cccc(C)c1 585283646 BJHWLRDVQRRTTO-DQEYMECFSA-N 378.560 4.366 0 40 GIAB C[C@H]1C[C@@H]1c1noc(CC2CCN(c3ccnc(-c4ccccc4)n3)CC2)n1 651425724 VBZOXAFKHSCBEE-YJBOKZPZSA-N 375.476 4.109 0 40 GIAB O=C(C[C@@H]1C=CCC1)N1CC[C@]2(C1)CN(C(=O)C[C@H]1C=CCC1)c1ccccc12 653913710 YFBNBAOHZYAICH-RNHFSVANSA-N 390.527 4.216 0 40 GIAB Cc1cnc(Nc2ccnc(C[C@H]3CCCN(C(=O)C4CCCCC4)C3)n2)s1 2037835106 ZKOACSPKOYSVTE-MRXNPFEDSA-N 399.564 4.347 0 40 GIAB CC[n+]1cn(C[C@H](O)COc2ccc3ccccc3c2)c2cc(C)c(C)cc21 781052 ZBTHHBSTUIPYPC-NRFANRHFSA-N 375.492 4.159 0 40 GIAB CN(C)C(=O)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 823325 JHGHBKKCLCUXFB-XLNRJJMWSA-N 386.451 4.338 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCCCC1 846840 XPPYNGDSDUKZCX-UHFFFAOYSA-N 386.517 4.325 0 40 GIAB C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3ccccc3Cc3ccccc3)nc2N1 900706 OZRWDVDELKMXEB-CXAGYDPISA-N 397.429 4.132 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1 917157 HJNBEKYXSMPFCI-UHFFFAOYSA-N 386.452 4.168 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc2c3c(C)c(C)sc3ncn12 925325 IWSANRFRMLWDMK-UHFFFAOYSA-N 397.529 4.249 0 40 GIAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(F)cc1Cl 2726233 HXNUVBJGEFLTPF-VIFPVBQESA-N 378.812 4.273 0 40 GIAB CCOC(=O)c1c(-c2cc(OC)ccc2OC)c2oc3ccccc3c2[nH]c1=O 3627805 CJDCSRUMEZLEEN-UHFFFAOYSA-N 393.395 4.135 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C)c(C)c2)C[S@@](=O)C3)c(C)c1 4224915 IXTNXWMBRLXIKP-NDEPHWFRSA-N 393.512 4.121 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)/C=C/c4ccccc4)n3n2)c1 4374834 QVCKXEFIHUYRLQ-ZHACJKMWSA-N 388.496 4.138 0 40 GIAB CC(C)(C)c1ccc(OC[C@@H](O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 4681917 VCAGCCUIXWSXLF-HNNXBMFYSA-N 396.314 4.461 0 40 GIAB CCOC(=O)c1nc(Nc2ccc(OC)cc2)c2c3c(sc2n1)CCCC3 5332682 BLAXLWLACVCTSG-UHFFFAOYSA-N 383.473 4.499 0 40 GIAB COc1ccc([N+]2=C3CCc4ccccc4N3[C@](O)(c3ccc(F)cc3)C2)cc1 5670646 OGKNYNWVJJADMC-XMMPIXPASA-N 389.450 4.189 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c1 6507408 VFPCMZVFDWQDIM-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c1 6580744 MKUSGMSLNZTHMR-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(CC)c3ccccc23)C1=O 6629055 RRUIRAKSBGAREV-BOPFTXTBSA-N 386.473 4.041 0 40 GIAB COc1cc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)ccc1O 6748998 JPNXBFDAWMXKFP-UHFFFAOYSA-N 375.384 4.013 0 40 GIAB COc1ccc(NC(=O)c2ccc(Br)cc2)cc1Br 6846913 DKRBBLXLHSABGK-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n(C2CCCC2)c1C 7140158 MJZPUCUZEDYVCM-UHFFFAOYSA-N 398.576 4.056 0 40 GIAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C)c2ccccc2)cc1 7235208 KVYHGPXUFHUFJD-GOSISDBHSA-N 378.501 4.473 0 40 GIAB O=C([C@H]1CN(Cc2nc3ccccc3s2)c2ccccc2O1)N1CCCCC1 7251977 LBDXZXXTGMVMGU-LJQANCHMSA-N 393.512 4.076 0 40 GIAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1C1CC1 7618321 VGPDXXMWOOLNOX-UHFFFAOYSA-N 384.505 4.210 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 7882580 QNMHXNSXOLMCHC-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB Cc1ccc(CN(C)CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(C)c1 7920821 QKFIETSPYNNQHY-UHFFFAOYSA-N 376.504 4.176 0 40 GIAB COc1ccc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(OC)c1 8115187 FYQOPYTVSAGKLL-QGZVFWFLSA-N 391.876 4.164 0 40 GIAB Cc1cc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)on1 8156317 ULFJIPYUOWXJNI-UHFFFAOYSA-N 392.440 4.252 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nc2ccccc2c1=O 8195319 KRECVLMVQVDANO-UHFFFAOYSA-N 381.501 4.154 0 40 GIAB CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(F)c(Cl)c1 8292549 DTXHMEUSOXPHGG-CSKARUKUSA-N 392.883 4.311 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC[C@@H]2CCCO2)cc1C 8327739 CFWYMRIJZQSYLZ-NRFANRHFSA-N 389.499 4.124 0 40 GIAB CCCCNC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCC2 8428799 XDRHBRYCTADSBB-UHFFFAOYSA-N 375.494 4.014 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(-n3cccc3)cc2)c1 8721319 RWOMUQATQXDNIR-OAQYLSRUSA-N 376.456 4.472 0 40 GIAB Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccnc2)c1 9280882 QCAWYCSBQWDLJB-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(C)cc3)s2)cc1 9350742 GEJSFIUFYRDNEA-KPKJPENVSA-N 381.457 4.043 0 40 GIAB aggregator Cc1cc(C(=O)NC2CCCCCC2)ccc1NS(=O)(=O)c1ccccc1 10333065 FJTTVYVKMOSWCT-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccccn3)[C@H]2c2cccs2)cc1 10431040 RLXKSJAKBIBNKL-JXFKEZNVSA-N 377.469 4.184 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10499939 WRQMTJZBIVXFQJ-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB COc1cc(OC)c(C2=CCN(c3ncnc4sccc34)CC2)c(OC)c1 11005204 ZPQUNJIXQMBRKG-UHFFFAOYSA-N 383.473 4.011 0 40 GIAB Cc1cc(-n2c(C)cc(C3=NN=C(NCCc4cccs4)SC3)c2C)no1 11127842 YRBSOHPOZCHLPS-UHFFFAOYSA-N 399.545 4.091 0 40 GIAB COc1cc(C(=O)Oc2ccc(/C=C/c3ccccn3)cc2)cc(OC)c1OC 11858878 VONHIGNJKYYTBW-JXMROGBWSA-N 391.423 4.497 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3[nH]nc(-c4cccs4)c3C)[nH]n2)cc1 12116933 TXRSBWLGTDUKIS-UHFFFAOYSA-N 393.472 4.488 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)N2CCn3cccc3[C@@H]2C(C)C)[nH]n1 12147491 LHFFWLRATNXSJT-NRFANRHFSA-N 378.476 4.130 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccccc1SC[C@H]1CCCO1 12621234 OMTFAKMMVFLDQH-MRXNPFEDSA-N 385.485 4.371 0 40 GIAB COc1cc(C(=O)NCC(C)(C)N2CCCCC2)ccc1OCc1ccccc1 12817218 PHKRWETZASIZBJ-UHFFFAOYSA-N 396.531 4.269 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(-c3ccc(C)cc3)no2)c1 12931061 MFNPRJHNHLRSNT-LJQANCHMSA-N 379.460 4.399 0 40 GIAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714121 HFGYRXHUAMGAAX-QGZVFWFLSA-N 394.924 4.140 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716106 MKWKAPXJDIYESU-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c1C 13845904 KLMSBLRMXHJLCE-KDURUIRLSA-N 376.456 4.235 0 40 GIAB Cc1c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)sc2ccccc12 16253768 FJOMVEGSYGKJKV-UHFFFAOYSA-N 393.464 4.376 0 40 GIAB Cc1ccc(/C=C/c2nc3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n3n2)cc1 16735440 DRXXPHTYIBTEIS-ZXTVHIMQSA-N 387.508 4.301 0 40 GIAB CCN1C(=O)CCc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21 17289143 WOHBYGNCIBBLPG-UHFFFAOYSA-N 386.517 4.020 0 40 GIAB COc1ccccc1CN1CCC[C@H]1c1cc2nc(C)cc(C(F)(F)F)n2n1 19116929 OTOGRQSVJVBLKE-INIZCTEOSA-N 390.409 4.402 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nnc(-c3cccs3)o2)cc1 19211507 XHHCSAYOPIHQOM-OAHLLOKOSA-N 389.502 4.022 0 40 GIAB CC(C)CC(=O)N1CCC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(N)=O)C1 19446291 WIOBVGLEIQBIFW-DEOSSOPVSA-N 378.516 4.036 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCOCC2)o1)c1cc2cc(Cl)ccc2o1 19458593 GXYXBNMMCBPFFF-CYBMUJFWSA-N 388.851 4.002 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)C1 19529167 NCNBMUPXJILWKP-SANMLTNESA-N 399.538 4.320 0 40 GIAB CSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)cc1 19534790 WAWKJICFHLUZAZ-ZDUSSCGKSA-N 380.460 4.469 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@@H](c2nccnc2-c2cccc(F)c2)C1 19693260 ICOWUGBTLCVPSD-OAQYLSRUSA-N 393.462 4.173 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)c1 20044598 GNMHSTYFFOAHGP-LLVKDONJSA-N 379.865 4.255 0 40 GIAB CC(=O)Nc1sc2c(c1[C@@H](c1cccc(F)c1)N1CCOCC1)CCCC2 20192268 WWTVGIDTKWAUNX-HXUWFJFHSA-N 388.508 4.146 0 40 GIAB CCCN1C(=O)[C@@](Nc2ccc(Cl)cn2)(C(F)(F)F)N=C1c1ccccc1 20623523 RBXZRWQZYURBCI-KRWDZBQOSA-N 396.800 4.105 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCC(c2noc3cc(F)ccc23)CC1 20735351 BRUHGNQEYQZLNX-OAQYLSRUSA-N 393.418 4.454 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1 21276711 OKGRZDAFONKWCH-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB C[C@H](C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2F)c1)n1cccn1 27085737 MKISDLMDQVKSTB-GFCCVEGCSA-N 386.814 4.128 0 40 GIAB CCOc1cccc(C(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)c1 27662803 GHHDFOTWLHXVMD-UHFFFAOYSA-N 381.432 4.422 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ncc(Cl)cc3Cl)c12 27984896 ZJKSALHZJYKOCO-UHFFFAOYSA-N 376.247 4.108 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3ccc(F)cc3)n2)cc1OC 28286886 QTTQQKAQZPMPJV-UHFFFAOYSA-N 387.436 4.394 0 40 GIAB CC(C)(C)c1ccc([C@H](CNC(=O)COc2ccccc2)N2CCCC2)cc1 28288709 GPWFIZDHDQMRGM-QFIPXVFZSA-N 380.532 4.316 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)c2coc3ccc(Cl)cc3c2=O)cc1 28404556 NAGUKSJGFZVJHQ-UHFFFAOYSA-N 393.830 4.252 0 40 GIAB CCCCOc1ccc(N=c2c(C(=O)O)c[nH]c3cc4c(cc23)OCO4)cc1 31771937 FQWWUJYFLGQXCE-UHFFFAOYSA-N 380.400 4.006 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccccc1Cl 32795658 UDDWIHQGAUNWQC-MRXNPFEDSA-N 383.879 4.226 0 40 GIAB CN(CCCNC(=O)C1c2ccccc2Oc2ccccc21)C(=O)OC(C)(C)C 32913575 HTIIWJWUNGQVCG-UHFFFAOYSA-N 396.487 4.297 0 40 GIAB O=C(c1cc2occc2n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 36360139 JBYYBWDRQYYPFB-UHFFFAOYSA-N 385.467 4.245 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)Nc1c(C)cccc1C(=O)N1CCCC1 40104809 LJLVPTAVZRSJGK-UHFFFAOYSA-N 395.503 4.082 0 40 GIAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCOc4ccccc43)c12 40133175 UWJGZXWQIWNGMI-UHFFFAOYSA-N 390.487 4.411 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cs1 45641274 GTUWQPHRYXVZFF-HXUWFJFHSA-N 381.501 4.032 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)C1CCN(c2ccc(Cl)cn2)CC1 46517536 JLEONASYECBVKX-UHFFFAOYSA-N 397.862 4.350 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)C1(c2ccc(Br)cc2)CC1 46988667 MIIMBQUBQYUXTG-MRXNPFEDSA-N 393.369 4.252 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(O)[nH]c(=S)nc2c1)c1ccc(OC(F)F)cc1 47078364 DWTPEMULRCYNDC-SECBINFHSA-N 391.399 4.090 0 40 GIAB COc1ccc(CSc2nnc(SC)s2)c(Br)c1OC 48628323 MCYJTWNXSTZZPJ-UHFFFAOYSA-N 393.353 4.332 0 40 GIAB CCOc1ccccc1-c1noc(-c2nnn(-c3cccc(Cl)c3)c2C)n1 49001895 BISKTMJHFUCEHI-UHFFFAOYSA-N 381.823 4.345 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(-n2cncn2)cc1 53616450 QXZCTAJVXZBUGH-UHFFFAOYSA-N 397.438 4.080 0 40 GIAB c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 57063795 IHPPNIZLGNQUKL-UHFFFAOYSA-N 381.483 4.014 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc4ccccc4n3)n2)cc1F 57424412 XBYOQEYVFRUXCN-UHFFFAOYSA-N 376.391 4.304 0 40 GIAB CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc3c(c2)oc2ccccc23)CC1 57598539 IJDVZEPYHVKJEX-UHFFFAOYSA-N 379.460 4.308 0 40 GIAB Cc1cnc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cn1 57995217 VZYHNPFDWZAKQF-UHFFFAOYSA-N 387.270 4.329 0 40 GIAB COc1ccccc1CNC(=O)CN[C@H](c1ccccc1)c1ccc(Cl)cc1 58157193 MRPFZTIOVOQIEN-HSZRJFAPSA-N 394.902 4.344 0 40 GIAB CCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(OC)cc1OC)CO3 61997687 VIEGIHPXUWXWGT-UHFFFAOYSA-N 395.455 4.033 0 40 GIAB biogenic Cc1ccc(Cn2nnc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2N)cc1 67240082 PKVIYWQTMFOCDU-UHFFFAOYSA-N 399.454 4.262 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3nccnc3Oc3ccccc3)CC2)s1 72362519 MBCUAGACJPQZKO-UHFFFAOYSA-N 394.500 4.362 0 40 GIAB Cc1c([C@@H]2SCC(O)=Nc3c2c(O)nn3C2CCCCCCC2)cnn1C 79480781 UBUFSGOYDAPZQQ-KRWDZBQOSA-N 389.525 4.340 0 40 GIAB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)O[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 89522641 MQCIWSCCLMXELI-JOYOIKCWSA-N 398.290 4.397 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2nc(-c3cccs3)no2)cc(C)c1Cl 95482275 FFUQISAURXTDGB-GFCCVEGCSA-N 391.880 4.152 0 40 GIAB CSc1ccc([C@@H](O)CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 96103136 WKAKLWAZAOUQDH-KRWDZBQOSA-N 379.909 4.069 0 40 GIAB Cc1ccc(CN2Cc3ccccc3C3(CCN(c4ncc(F)cn4)CC3)C2)o1 96242624 JMDATRKRNMMIBI-UHFFFAOYSA-N 392.478 4.071 0 40 GIAB Cc1cc(C)n(Cc2cccc(-c3noc([C@@H](C)c4c(C)n[nH]c4C)n3)c2)n1 97164399 MPZPLVZJZKBVNG-AWEZNQCLSA-N 376.464 4.090 0 40 GIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccccc2F)N1Cc1ccco1 100957251 DMWKCTYPPKGTNM-OAQYLSRUSA-N 389.386 4.260 0 40 GIAB CN(C)c1ncccc1NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 103291116 IAOFHOYVBHFDLR-CXTCDGGRSA-N 392.341 4.210 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 136529427 OEQZXBXDINSSQR-GASCZTMLSA-N 394.858 4.356 0 40 GIAB CCCS(=O)(=O)N(Cc1ncc(-c2cccc(F)c2)o1)c1ccccc1F 158339846 MDZUVSOVISADCD-UHFFFAOYSA-N 392.427 4.366 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1C 223492570 VNPCHWWKZFTHMK-SFTDATJTSA-N 391.544 4.088 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)ccc1Cl 223493898 REKOGFLYPDRTJN-CQSZACIVSA-N 395.908 4.091 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224199275 JGJGFVHAUCTZKG-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225135194 SJNLXZFCBHKMKE-QFIPXVFZSA-N 380.532 4.261 0 40 GIAB Cc1nn(C)c(C)c1/C=C1/SCCN1C(=O)c1cccc(C(F)(F)F)c1 225245491 ZDPWOBOVSOBGJZ-MHWRWJLKSA-N 381.423 4.243 0 40 GIAB C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)CCc1ccc(C(F)(F)F)cc1 225600759 IVSXAUFDEKQHJA-AWEZNQCLSA-N 377.406 4.320 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c1 225675044 YGMNZVSZMIEDGB-KRWDZBQOSA-N 384.501 4.370 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)cc2)cc(Br)c1O 226242890 VTKGUTZJHKHJDV-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB CCCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(CC2CC2)CC1 257210224 BTROBURHHHTTQJ-UHFFFAOYSA-N 391.559 4.310 0 40 GIAB c1cnc(Oc2cccc(CN3[C@H]4CC[C@H]3c3cnc(C5CC5)nc3C4)c2)nc1 257213100 CGEDTKKGQGYDJI-UWJYYQICSA-N 385.471 4.198 0 40 GIAB CCCC(=O)N1CCC(Cc2ccccc2-c2ccccc2C)(C(N)=O)CC1 257300392 RUCLBHMLBAEBAD-UHFFFAOYSA-N 378.516 4.099 0 40 GIAB Cn1cc2c(n1)C1(CCN(Cc3ccccc3)CC1)CN(Cc1cccs1)C2 306130488 JHUDNUOKRZIEGT-UHFFFAOYSA-N 392.572 4.031 0 40 GIAB O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1 408831934 WHHFTBYUVMXUOA-UHFFFAOYSA-N 391.559 4.021 0 40 GIAB CCc1ccccc1NCc1cc(I)c(O)c(OC)c1 409113303 FLTLDYSLFFQXGG-UHFFFAOYSA-N 383.229 4.180 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)s1 409152281 IUZRVTLQYZGLSD-OQLLNIDSSA-N 386.498 4.348 0 40 GIAB Cc1c(Cc2ccc3c(c2)OCO3)sc2nc(-c3cccnc3)nc(O)c12 614110865 WIGAOUVLVJZWBF-UHFFFAOYSA-N 377.425 4.087 0 40 GIAB O=C(CCc1ccccc1F)NC[C@@H](O)c1ccc(-c2cccs2)s1 618255535 DSQGEHBBCLJSFD-OAHLLOKOSA-N 375.490 4.398 0 40 GIAB CS(=O)(=O)Cc1c(C(=O)N[C@H]2CCCCC23CCCC3)oc2ccccc12 643311927 GEUAIVYPHSLUCW-SFHVURJKSA-N 389.517 4.210 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)cc1 1643764872 WVESPHZXMYCMRQ-UHFFFAOYSA-N 396.918 4.237 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)NC(=O)N1 707609 CGYUQYANLXFENR-INIZCTEOSA-N 376.243 4.260 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1 811990 NQRKNGNUTXPHCF-UHFFFAOYSA-N 387.483 4.151 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 1074470 CQYPHUBCORAQHH-UHFFFAOYSA-N 388.508 4.434 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1 1320567 NXSHNCXCBNQTKD-XMMPIXPASA-N 389.426 4.142 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(F)cc1 1329219 BIXGUXVPQWRLFJ-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)cc1 1463016 BDKUTENZGFQPJR-UHFFFAOYSA-N 396.468 4.019 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)c1 2405545 MBSJIQDTBVYCKJ-NRFANRHFSA-N 398.418 4.255 0 40 GIAB CSc1nc(NN)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2408872 ZJZHAGLPACYVPL-UHFFFAOYSA-N 379.514 4.403 0 40 GIAB O=C(c1cccc(CN2CCSCC2)c1)c1ccc(Br)cc1F 2515302 WYFGRJDUBAULHW-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB CCCCNc1ccccc1C(=O)O[C@H](C)C(=O)Nc1cccc(C(C)=O)c1 3263843 JWBHZDPDXRAJRP-MRXNPFEDSA-N 382.460 4.285 0 40 GIAB CC[C@H](C)NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3341961 MKHGDESKURDYEI-HNNXBMFYSA-N 381.428 4.083 0 40 GIAB O=S(=O)(Nc1ccccc1Br)c1cccc(C(F)(F)F)c1 3379037 WJKNZULVIDNVLB-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)c(C(F)(F)F)c1 3493802 QEFVKDAPCYELAB-UHFFFAOYSA-N 397.736 4.483 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 4061597 XPIMRLYLQKZKIJ-XWGVYQGASA-N 394.515 4.002 0 40 GIAB biogenic CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1 4066648 GHGDIPMJXPPXDP-IDLUEMFASA-N 386.492 4.081 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)NCCC(C)C 4731409 ZOSZSQUUBBOSQI-HSZRJFAPSA-N 389.499 4.184 0 40 GIAB O=C(Nc1cccc(Cl)c1)/C(=C/c1ccncc1)NC(=O)c1ccccc1 4854896 IZZNPFXLZTYTHS-UYRXBGFRSA-N 377.831 4.145 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1C 5249150 HSMPHGZZQHMVDH-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB Cc1ccccc1NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 5304998 BWNXZSUBTKFDOW-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)n1cnc2ccccc2c1=O 5321360 SOEVYRLAKOUXOX-MRXNPFEDSA-N 375.350 4.005 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)NC(=O)N1 5700152 ZDGZEPPYSZAJLI-MRXNPFEDSA-N 376.243 4.260 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NC(=O)c1cnccn1 6175668 WBFNQOQGFUSJCV-JXXFODFXSA-N 381.476 4.347 0 40 GIAB CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)cc(Br)c1O 6464408 RLPLGTHIKFHIGS-MRXNPFEDSA-N 379.279 4.250 0 40 GIAB COc1ccc(-c2n(O)c(-c3ccccc3)c(-c3ccccc3)[n+]2[O-])c(OC)c1 6642168 QQSKJOBWDGILTD-UHFFFAOYSA-N 388.423 4.377 0 40 GIAB Cc1cccc(-c2noc(CN(C(=O)COc3cccc(C)c3C)C(C)C)n2)c1 6736963 PYRPJGGTDTZFQR-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1 6825434 FPAJPGGCNYCMTJ-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB COc1ccccc1-c1noc(COC(=O)c2ccc(C(F)(F)F)cc2)n1 7170047 JCOSYQZRQUQXRQ-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1C(=O)c1ccccc1 7491910 LPHUJTXEOKVVHJ-UHFFFAOYSA-N 384.435 4.297 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=O)c3ccc(Cl)cc3Cl)n2)cc1 7720407 FASWOEMTBDLJPT-UHFFFAOYSA-N 392.242 4.324 0 40 GIAB Cc1c(NC(=O)COC(=O)c2cccs2)ccc(Br)c1Cl 7939942 PYUACPNUWJRNNQ-UHFFFAOYSA-N 388.670 4.268 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1NCC(=O)N1CCCc2ccccc21 7977995 ZGJMAEIWYOOADP-UHFFFAOYSA-N 385.467 4.330 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCO2 8009783 SERRSMYFZLAUNL-UHFFFAOYSA-N 397.862 4.143 0 40 GIAB CCCCN1C(SCc2ccc(F)cc2)=NS(=O)(=O)c2ccccc21 8023987 SAXUMLMCNMLYEJ-UHFFFAOYSA-N 378.494 4.424 0 40 GIAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 8429140 IIICWONQNWPKLG-QGZVFWFLSA-N 397.283 4.095 0 40 GIAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccncc1 9463741 XGFQNOKTILBTNT-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1ccc([C@@H](O)c2cc3c(cc2NC(=O)c2ccc(F)cc2)OCCO3)cc1 9584607 VSPOANIQBYJESL-JOCHJYFZSA-N 393.414 4.239 0 40 GIAB O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1cccc(Br)c1 9873961 CSDVZZFJTOONMK-UHFFFAOYSA-N 376.229 4.434 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1CN(C)C 9917162 ZGZIORNIMNVAKL-CYBMUJFWSA-N 381.303 4.139 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)cc1)O[C@H](C)C2 12774196 UTNKARAZNYNUDS-LLVKDONJSA-N 376.250 4.424 0 40 GIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)N1CCC[C@@H]2CCCC[C@@H]21 12803731 MVBGQBROWGYGPG-IRXDYDNUSA-N 376.570 4.201 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2)c1ccccc1 12812679 DYHDPLKCWAKMTA-HNNXBMFYSA-N 388.423 4.159 0 40 GIAB Cc1ccccc1COc1ccccc1/C=c1/sc2nc3ccccc3n2c1=O 13003452 CLYHPDXFEYNQOQ-HYARGMPZSA-N 398.487 4.344 0 40 GIAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 13842423 MOLLKNBMOOBYRO-UHFFFAOYSA-N 396.516 4.248 0 40 GIAB Cn1cc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c2ccccc21 15028399 BPLBXNVCSQNTJV-UHFFFAOYSA-N 396.800 4.087 0 40 GIAB CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(N)s3)cs2)cc1 15156240 YJEDSKBOGBADOG-UHFFFAOYSA-N 391.547 4.116 0 40 GIAB COc1cc(NC(=O)CN(Cc2ccc(C(C)C)cc2)C2CC2)cc(OC)c1 15520199 QDAMMAZQSXLKNC-UHFFFAOYSA-N 382.504 4.430 0 40 GIAB Cc1ccccc1OC[C@@H](O)CN(CCc1ccccc1)Cc1ccccc1 16758599 OPHXZCSVOYFKQV-DEOSSOPVSA-N 375.512 4.480 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@@H](C)O3)cc1OC 19498120 LTIKYALRQOYAEH-OXQOHEQNSA-N 395.499 4.324 0 40 GIAB Cc1noc(C)c1C(=O)NC1CCN(C[C@@H](c2ccccc2)C2CCCC2)CC1 19580241 ROIWKDGSGGIVRK-QFIPXVFZSA-N 395.547 4.460 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2ccc(C(C)(C)C)cc2)n1 23731625 FUBZKKKILZQACK-UHFFFAOYSA-N 390.535 4.435 0 40 GIAB C[C@@H](NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl)c1ccc(Cl)c(Cl)c1 23870986 VKOGHDUBJKQKFY-CLAHSXSESA-N 399.101 4.298 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 25727476 APDYUTYNOJORKY-UHFFFAOYSA-N 381.398 4.482 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)N2CCC(Cc3ccccc3)CC2)c1 26379632 XGBYIVXMSMCPQL-QGZVFWFLSA-N 379.504 4.370 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ccsc2c1=O 27819201 IHSUAJPGASRIMS-UHFFFAOYSA-N 387.530 4.134 0 40 GIAB CC[C@H](C)[C@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccccc1 28085832 SHNQDNPJNTWJFY-XOBRGWDASA-N 384.863 4.221 0 40 GIAB O=C(Nc1nc(CN2CCCCCC2)cs1)c1ccccc1OC(F)F 29639033 AWVCURVBXYAEKK-UHFFFAOYSA-N 381.448 4.373 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(-n2cnnc2)c1 32646853 MXQYPFJCMSADHZ-AWEZNQCLSA-N 384.867 4.452 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1ncnc2c1[nH]c1ccc(F)cc12 33172712 NYTSXXDUKZCNMQ-UHFFFAOYSA-N 396.447 4.298 0 40 GIAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(C(=O)NCc2ccccc2)C1 35313612 CGJYYESRVIPOPL-FQEVSTJZSA-N 387.483 4.400 0 40 GIAB COc1ccc(NC(=S)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1 35314264 JXAVMNBZVJXAHR-UHFFFAOYSA-N 384.480 4.218 0 40 GIAB O=C([C@H]1CCCCN1C(=O)c1cccs1)N1CCC(Cc2ccccc2)CC1 36396704 WMBCIVRXKAJGIY-HXUWFJFHSA-N 396.556 4.224 0 40 GIAB COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1COc1ccc(C(C)C)cc1 36624064 KDIHHYNMJYJXBC-ICSRJNTNSA-N 387.501 4.186 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3cc(Cl)c(OC)c(OC)c3)CC2)cc1 40119712 MFVLDSYDVDRQQZ-UHFFFAOYSA-N 387.863 4.295 0 40 GIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)c1ccc(F)cc1Cl 40132475 AJWPZFKJYPUBOE-NSHDSACASA-N 398.812 4.097 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(Br)cc2CNC(C)C)cc1 40721150 ZEFFRCJOOMMDNQ-UHFFFAOYSA-N 391.309 4.273 0 40 GIAB CC(=O)Nc1ccc(OC(=O)COC(c2ccccc2)c2ccccc2)cc1 44721644 URFKEPBTATTWQA-UHFFFAOYSA-N 375.424 4.357 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCCCCC3)cc2)c1 44911526 DWKLHSMCUCNUNT-UHFFFAOYSA-N 380.488 4.492 0 40 GIAB Cc1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c(C)n1CC(F)(F)F 45862589 QCWRQPAQKHOMFO-UHFFFAOYSA-N 375.394 4.347 0 40 GIAB CCCOc1ccc([C@@H](C)NCc2nc3ccccc3c(=O)[nH]2)cc1OCCC 49580998 ADXOHNIVRGYDCO-MRXNPFEDSA-N 395.503 4.352 0 40 GIAB CN(C)CCn1ccc2cc(NC(=O)c3sccc3Br)ccc21 51433362 LAECSNLJCAHVCC-UHFFFAOYSA-N 392.322 4.279 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)Nc1ccc(-c2nccs2)cc1)N(C)C 58174743 GKVCUSIUGQRJIY-GOSISDBHSA-N 396.516 4.243 0 40 GIAB CCN(C)Cc1cccc(CNC(=O)c2cc(-c3cccc(Cl)c3)no2)c1 60318632 DNZMEGUYJALEHF-UHFFFAOYSA-N 383.879 4.377 0 40 GIAB Cc1cccc2nc(C(=O)Nc3ccc(-c4noc(C(C)(C)C)n4)cc3)cn12 65488846 TYLHDRRJKFKZFF-UHFFFAOYSA-N 375.432 4.243 0 40 GIAB Cc1cc(NC(=O)[C@H](C)[S@@](=O)Cc2c(C)cc(C(C)(C)C)cc2C)no1 69818181 TZDQUDCQTRWIPD-QWXGXRTQSA-N 376.522 4.173 0 40 GIAB CC(C)c1noc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)n1 71890574 CDYFNTGZVOXLAP-MRXNPFEDSA-N 397.454 4.152 0 40 GIAB O=C(Nc1nc(-c2cccnc2)cs1)N(C[C@H](O)c1ccc(F)cc1)C1CC1 72305791 HGTZMLJJYGIFCV-SFHVURJKSA-N 398.463 4.074 0 40 GIAB CN(Cc1cc(F)ccc1Br)C1CCN(c2ccccn2)CC1 72308291 OUVAAGGXTZGMEB-UHFFFAOYSA-N 378.289 4.084 0 40 GIAB CC1=C[C@@H](CNC2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1 72320814 KCWGKCAEYJRNSQ-ZJOUEHCJSA-N 395.595 4.039 0 40 GIAB biogenic,in-vitro Cn1ccnc1CN1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1 72350021 KMKCAQNXGPXNPD-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCCC2)C1 72395921 AFLPQMDSNDMVSP-XMMPIXPASA-N 395.547 4.387 0 40 GIAB Cc1cc(NC(=O)[C@H](Nc2ccc3c(c2)OC(F)(F)O3)c2ccccc2)no1 84119843 QGKHKHFFMDIYFO-QGZVFWFLSA-N 387.342 4.096 0 40 GIAB O=C(NCc1cc(F)ccc1F)Nc1cnc(Cl)c(Br)c1 95942320 NWXLHYHKEGOERP-UHFFFAOYSA-N 376.588 4.097 0 40 GIAB O=C(O)CCCc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1 95976116 NXCWXXPMROYHJU-OUKQBFOZSA-N 379.865 4.160 0 40 GIAB COc1ccc(CN(C(=O)/C=C/c2c(F)cccc2F)[C@H](CO)C(C)C)cc1 95997302 AWGFWFBKRWAUCF-RJRNSMGGSA-N 389.442 4.032 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 100857493 HQCAZEOSSBVLQO-VABKMULXSA-N 398.462 4.300 0 40 GIAB Fc1ccc(C2=C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nnnc3N2)cc1 101090817 VFSWDPCNXXZWAG-QFIPXVFZSA-N 399.429 4.447 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)CCC[C@H]1C 102318751 QCIAKYXRDCIWGZ-VKJFTORMSA-N 384.549 4.178 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)s2)cc1 222594641 CFJRABIRYFXVTP-CQSZACIVSA-N 383.473 4.237 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223109394 APKDQZXJSWTVBY-NSHDSACASA-N 389.864 4.273 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(C)c1 223653665 JCIQOGFXWLUDIH-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](C)c2ccccc2)c(Br)c1 224247821 FCTFDXQTOQPPEA-CQSZACIVSA-N 376.294 4.310 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1 225636139 UDJAVDJVRSJICG-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225827186 BFHLYZGWBLQHMR-CYBMUJFWSA-N 383.473 4.182 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC[C@@H](C)C1 225831413 SEBNQZKMUFLESD-VFNWGFHPSA-N 377.481 4.184 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1 226351181 NFPNTRUBISWBJC-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB CCCCOc1cccc(C(=O)Nc2c(Br)cc(N)cc2OC)c1 227147178 XTORISVCQFRVHY-UHFFFAOYSA-N 393.281 4.471 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260812547 GCEOQXRIPTXWPQ-PGRDOPGGSA-N 376.541 4.187 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1)C1CC1 260814601 LGMVHJPGLDJGPJ-JPYJTQIMSA-N 388.552 4.474 0 40 GIAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)NC3=O)cc2Cl)c1 409044853 CWGGVFZSTWPWIK-OVCLIPMQSA-N 377.227 4.061 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2cncc(-c3ccco3)c2)c1 575618292 LBRDEHMNSLTGNJ-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB COc1cccc(C2(NC(=O)Nc3ncc(C4CCOCC4)s3)CCC2)c1 585101659 IDFRBYHIBLSQKH-UHFFFAOYSA-N 387.505 4.247 0 40 GIAB C[C@H](CC(=O)N[C@H]1C(=O)N(C)Cc2ccccc21)c1ccc(C(F)(F)F)cc1 623274922 YGFWWKNGRZNXMZ-BFUOFWGJSA-N 390.405 4.029 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](c3ccsc3)c3ccco3)c(=O)oc12 670473348 NHDBZRAJVXJPPN-MRXNPFEDSA-N 395.436 4.018 0 40 GIAB COc1cccc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)c1 933867 IRTAPPINOOJEBS-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB CCOC(=O)c1c(NC(C)=O)n(-c2ccccc2C)c2nc3ccccc3nc12 2280819 UWTUZNSQJFIEJB-UHFFFAOYSA-N 388.427 4.017 0 40 GIAB Cc1ccccc1CSC1=NCCN1S(=O)(=O)c1ccc2ccccc2c1 2711514 WNFISOTZEVODCC-UHFFFAOYSA-N 396.537 4.442 0 40 GIAB O=C(Nc1cc(NC(=O)c2ccncc2)cc(C(F)(F)F)c1)c1ccncc1 3195639 FSHQACIHMIDITJ-UHFFFAOYSA-N 386.333 4.000 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)NC[C@H](c4ccccc4)N(C)C)cc3c2C1 3292825 NVDRETPNQSBXHU-QMHKHESXSA-N 375.516 4.325 0 40 GIAB O[C@@H](c1nnc(-c2ccccc2)o1)c1cn(-c2ccccc2)nc1-c1cccnc1 3329675 JRMSZEITULQDFP-OAQYLSRUSA-N 395.422 4.066 0 40 GIAB CCn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 4033464 MPLNQNWKAHNZPQ-ZDUSSCGKSA-N 384.277 4.339 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)OC 4086687 BCURWLYMRHBTNQ-ACJLOTCBSA-N 381.432 4.204 0 40 GIAB biogenic CC(=O)Nc1ccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)cc1 4248642 JBAJLDQKPUMRCY-UHFFFAOYSA-N 394.500 4.178 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCCCC1 4815597 GHZFMPONRKMBKD-QHCPKHFHSA-N 387.483 4.034 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1 5449941 IWPXGZRKSCWKKS-NSHDSACASA-N 375.295 4.275 0 40 GIAB COc1ccccc1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1 5839684 RJHBDUBNLGHAKG-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 5897739 LVTYJFKLUQHNLX-DHDCSXOGSA-N 389.816 4.044 0 40 GIAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(F)c(F)c1 6461098 BYEHEKXKZOLVTM-UHFFFAOYSA-N 382.366 4.235 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2c1=O 6834075 ZOMMBAFFRRJEAC-UHFFFAOYSA-N 375.472 4.328 0 40 GIAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl 6884115 TXFUIJMEISKEPO-UHFFFAOYSA-N 389.116 4.133 0 40 GIAB Cc1nc(SCC(=O)N2CCc3ccccc3C2)c2oc3ccccc3c2n1 6925399 CXFDPJUVEGKMID-UHFFFAOYSA-N 389.480 4.361 0 40 GIAB O=C([C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1)N1CCCCC1 7111270 OAVJOYGZOKLAOV-MRXNPFEDSA-N 384.530 4.379 0 40 GIAB Cc1ccc(C)c(-n2ccnc2S[C@H](C)C(=O)NCc2ccc(F)cc2)c1 7178140 FGVJGZXFSPYPLI-MRXNPFEDSA-N 383.492 4.425 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1C1CC1 7235513 FGFYNHHVKXAOIY-UHFFFAOYSA-N 380.473 4.216 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1ccccc1OCc1cn2ccccc2n1 7319038 GWIKUYRVNCHPSV-HXUWFJFHSA-N 399.450 4.167 0 40 GIAB COc1ccc2cc(CN(C)C(=O)CN3CCc4sccc4[C@H]3C)ccc2c1 7878899 JCMFPADTNNPORQ-MRXNPFEDSA-N 394.540 4.488 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 7927337 AGDQQEVTULOFJU-INIZCTEOSA-N 378.925 4.330 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1 7941308 QIRAJYOVSNIRMS-UHFFFAOYSA-N 394.515 4.014 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1cn(-c2ccccc2)nc1-c1cccnc1 8029157 TYZZFRCAQMYTDS-NRFANRHFSA-N 396.450 4.188 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc2c1O[C@@H](C)[C@H]2C 8157360 FWJMRGNCPGZWRZ-QAPCUYQASA-N 389.499 4.363 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CSCC(=O)Nc1ccccc1 8306477 KGHOWQQXNFNGLH-UHFFFAOYSA-N 393.306 4.068 0 40 GIAB CCOc1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1OCC(C)C 8315809 GIHFOXBUDRLPOJ-UHFFFAOYSA-N 377.510 4.422 0 40 GIAB Cc1ccc2nc(Nc3nc(C)c(Cc4ccccc4C)c(=O)[nH]3)nc(C)c2c1 9047648 GFOYZZTZGDHNTF-UHFFFAOYSA-N 385.471 4.281 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)CCc3ccc(OC)cc3)ccc21 9136756 WYLHGKWLEIDBNH-UHFFFAOYSA-N 380.488 4.346 0 40 GIAB Clc1snnc1CSc1nnc(-c2ccco2)n1Cc1ccccc1 9516186 SQLJIKKTTIWZGY-UHFFFAOYSA-N 389.893 4.384 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN(C)Cc1ccccc1N1CCCC1 11193198 KTMFYXBPXRNXTK-SFHVURJKSA-N 383.511 4.077 0 40 GIAB COc1cc2c(cc1CN1C[C@@H]3CCC[C@H](C1)C3(O)c1ccccn1)CCCC2 12135145 SREICTNIAPMCJA-OFFJZUQKSA-N 392.543 4.089 0 40 GIAB O=C(O[C@H]1CCOC1=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12521490 JPIJFZRIHPNQJN-HNNXBMFYSA-N 379.384 4.217 0 40 GIAB Cc1cc2occ(CC(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c2cc1C 12604421 IYSHCTHBRUISDE-UHFFFAOYSA-N 387.439 4.195 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 12751256 QUXSMUUVIBEMIX-CYBMUJFWSA-N 393.940 4.354 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1CCc1ccccc1 12851495 PWMYTTCXAZXEPP-UHFFFAOYSA-N 390.458 4.322 0 40 GIAB Cc1ccc([C@H](CN2CCOCC2)Nc2ncnc3sc(C)c(C)c23)cc1 12905654 VWSDUFHURHSKNX-SFHVURJKSA-N 382.533 4.102 0 40 GIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)c1cc(=O)[nH]c2ccccc12 12921260 AQNQDSLTOQIFAY-FQEVSTJZSA-N 378.428 4.248 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)n1 12928738 OSXSPPXSBWSMIA-UHFFFAOYSA-N 381.867 4.281 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976458 KAJWFZWTPNBUDF-SJAGGWKPSA-N 388.458 4.111 0 40 GIAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1 13126023 FKRJCHJCHZWRJG-UHFFFAOYSA-N 397.481 4.329 0 40 GIAB CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(C)c2)sc2c1CCCC2 13971690 GWEKCCAXRYLQFY-UHFFFAOYSA-N 387.501 4.302 0 40 GIAB CN(Cc1nnc2n1CCCCC2)C(=O)c1ccc(Oc2ccccc2)cc1 14182644 KZCVJGSZFWZRNK-UHFFFAOYSA-N 376.460 4.069 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1cccc(C(F)(F)F)c1 14878424 PULVOJVVOYOAQX-UHFFFAOYSA-N 395.362 4.188 0 40 GIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1 15229294 DRSYXEUDANVBKF-UHFFFAOYSA-N 382.489 4.314 0 40 GIAB COc1cccc(-c2noc(CN3CCC[C@@H]3c3ccc(OC)cc3OC)n2)c1 15367016 VSVWRHNWUJCNFF-LJQANCHMSA-N 395.459 4.100 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2OC)cc1 15953632 DQOKXAPRQQEBJF-JCTONOIOSA-N 395.499 4.212 0 40 GIAB biogenic O=C(CCc1cnn(-c2ccccc2)c1)OCc1ccc(Br)cc1 16257451 XNRGNDNJPZBDOA-UHFFFAOYSA-N 385.261 4.311 0 40 GIAB O=C(C1CC1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373160 JPLBNHUIWWRCJK-FQEVSTJZSA-N 385.471 4.356 0 40 GIAB Cc1nn(C[C@H](C)C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C)c1C 19556892 JXTGEXMWNFQFGE-NYHFZMIOSA-N 399.535 4.119 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(F)cc1F 19570957 WVERWSPNZNKNNK-IBGZPJMESA-N 397.425 4.026 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)C2CCC2)C1 19591037 KQKBZNBGDVPFIU-VWLOTQADSA-N 390.527 4.051 0 40 GIAB O=C(c1cc(-c2ccccc2Cl)no1)N(Cc1ccccn1)C[C@H]1CCCO1 19660873 RMQXMSTWTOJYGV-MRXNPFEDSA-N 397.862 4.211 0 40 GIAB COc1cccc(CN2CCO[C@@H](c3ccc(-c4ccccc4F)cn3)C2)c1 19692550 JCVSVCKMJKACFK-HSZRJFAPSA-N 378.447 4.470 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 20493519 YCDAKRUCVRFNQW-XJKSGUPXSA-N 377.868 4.392 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OC(C)C)c1)SCC(O)=N2 20732370 REHXLBWWFZZFJP-SFHVURJKSA-N 395.488 4.182 0 40 GIAB CCn1cc(C(=O)NCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21 22234369 ZQZNHEIMWQPQQI-UHFFFAOYSA-N 375.255 4.258 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1nc(CN2CCCCC2)cs1 22289407 MVTGMGQMMMLFOH-UHFFFAOYSA-N 383.439 4.329 0 40 GIAB CCN(C(=O)Cn1cnc2ccc(Cl)cc2c1=O)c1cccc2ccccc12 22320967 RFJVTUZLAJPDAK-UHFFFAOYSA-N 391.858 4.256 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1SC1CCCC1 25265655 OMMPZXZEQMESGO-UHFFFAOYSA-N 382.485 4.085 0 40 GIAB C[C@@H](C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2F)c1)n1cccn1 27085730 MKISDLMDQVKSTB-LBPRGKRZSA-N 386.814 4.128 0 40 GIAB COc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(OC)cc1Cl 27982189 NGMXECIZEJPHPJ-UHFFFAOYSA-N 396.230 4.101 0 40 GIAB COc1ccc(NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1 28250128 SEEPXXZEEFOXNM-UHFFFAOYSA-N 376.206 4.465 0 40 GIAB CSc1ncc(C(=O)N(C)CCOc2ccccc2C)n1-c1ccccc1 29707797 LYCWBPJFHXIBFQ-UHFFFAOYSA-N 381.501 4.054 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(F)cc(Br)c2)cc1Cl 32930042 SZBROIAWLXHMHL-UHFFFAOYSA-N 385.620 4.452 0 40 GIAB Cc1ccc(CNC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)cc1 33172477 OPJBEDCOFKASCH-UHFFFAOYSA-N 376.485 4.136 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCc2nc(-c3ccccc3F)sc2C1 36752138 AQLTVYLGMVTQKR-UHFFFAOYSA-N 386.423 4.052 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCOc2cc(C)cc(C)c2)cc1OC 40062103 UPVZITPAPASHOQ-HXUWFJFHSA-N 383.488 4.453 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)c1 40117447 ULUCYTPPODBGMT-FQEVSTJZSA-N 389.492 4.032 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Cl)c1 43453152 GZMIJUHQVRCRCU-SNVBAGLBSA-N 388.823 4.219 0 40 GIAB CN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(C)(=O)=O 46058101 PZHVXHOFDCZLRA-UHFFFAOYSA-N 394.562 4.140 0 40 GIAB Cc1ccc(NC(=O)c2ccc(CSc3nccn3C)o2)c2cccnc12 46332084 VABNWPBZCVMOMC-UHFFFAOYSA-N 378.457 4.414 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1sccc1Br 47860524 CZEQGINECPIIDC-UHFFFAOYSA-N 379.323 4.036 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cnc(-c2ccccc2)nc1 48234482 FYYMRMVCBQGWSX-UHFFFAOYSA-N 397.360 4.151 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@@H]1CCCN1C(=O)C1CC1 48375226 YAXKESUWSJISEL-SFHVURJKSA-N 391.496 4.303 0 40 GIAB CC1CCN(c2nccnc2Oc2ccc(C(=O)NC3CCCC3)cc2)CC1 49006021 MYGGEZOKYXILAN-UHFFFAOYSA-N 380.492 4.178 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CC(c2nc(-c3cccs3)no2)C1 49484139 IGSFISKZGMELLM-UHFFFAOYSA-N 379.363 4.057 0 40 GIAB Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccco2)C3)c1 56911715 JZZKMEUEAQJYPW-MDZDMXLPSA-N 384.439 4.120 0 40 GIAB CCc1c(C(=O)Nc2cccc(Cl)c2OCCOC)[nH]c(C)c1C(C)=O 58192127 CPEJAQPDBASQLV-UHFFFAOYSA-N 378.856 4.019 0 40 GIAB COc1ccccc1C[C@@H]1CCCN1C(=O)c1cc(-c2csc(C)n2)c[nH]1 58985051 ORMJNWQTBHZODK-KRWDZBQOSA-N 381.501 4.303 0 40 GIAB COc1ccc2c(c1)CN(C(=O)c1cccnc1Nc1ccccc1OC)CC2 62223656 XCEOJQLXTFIMGL-UHFFFAOYSA-N 389.455 4.041 0 40 GIAB CCCCOc1ccc(-c2cc(C(=O)NCc3ccccc3OC)[nH]n2)cc1 72331546 GWKQBQKQHXVTDG-UHFFFAOYSA-N 379.460 4.194 0 40 GIAB COc1cccc2sc(N3CC(C(=O)Nc4cccc(SC)c4)C3)nc12 77101405 XTNHXMZVKUITFM-UHFFFAOYSA-N 385.514 4.102 0 40 GIAB NC(=O)c1cc(NCc2nc(-c3cccc(C(F)(F)F)c3)no2)ccc1Cl 89774540 XCHMTLZMWOEIFP-UHFFFAOYSA-N 396.756 4.120 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NCc1cc(-c2ccco2)n(C)n1 90607001 QQIQQVLTSLTUFT-UHFFFAOYSA-N 375.428 4.162 0 40 GIAB O=C(COC[C@H]1CCOC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 92871287 NSWDNFAAIOIVFM-INIZCTEOSA-N 378.428 4.000 0 40 GIAB CC(C)CS(=O)(=O)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 96374634 DIMFPZIXFYFDBF-UHFFFAOYSA-N 393.336 4.061 0 40 GIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(N)=O 96482240 VTZDQVCEBFFCPK-YIQZXQSLSA-N 386.451 4.142 0 40 GIAB COC(=O)c1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1 98210749 MTJXMWYQYZAIFP-VIFPVBQESA-N 397.065 4.039 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)O)(c2cccc(Br)c2)CC1 98213950 IZLGWUYQJKBYNZ-UHFFFAOYSA-N 398.297 4.193 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223044244 LLBAHFDZFYMBKI-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 223344370 FVXUJIWPMNSVGQ-QHCPKHFHSA-N 390.483 4.466 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223594500 GEOUUSZJEGLURT-LJQANCHMSA-N 398.572 4.090 0 40 GIAB Cc1ccccc1OCCNC(=O)CCCN1C(=O)c2cccc3cccc1c23 224556592 CCXDXRNUMPKZJT-UHFFFAOYSA-N 388.467 4.084 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3ccc(N4CCCC4)cc3)ccc2c1 224937924 YSLDKKJKMXOOKB-UHFFFAOYSA-N 382.485 4.249 0 40 GIAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C 225453955 GPIBVJMSCWZYOA-IBGZPJMESA-N 398.572 4.170 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225470388 WIDXURYVUXAUSQ-LJQANCHMSA-N 396.531 4.131 0 40 GIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCCCc2ccccc2)n1 225966332 CRIONQFZWDHJGO-IAGOWNOFSA-N 397.592 4.187 0 40 GIAB O=C(NCc1cccc2ccccc12)NC[C@@H](c1ccoc1)N1CCSCC1 253404494 RBMZTKYLBBBNCF-NRFANRHFSA-N 395.528 4.022 0 40 GIAB O=C(CCc1ccccc1)N1CCO[C@@H](c2cccc(Cc3ccccc3)n2)C1 257328893 XHMRPWRRVGRYMV-XMMPIXPASA-N 386.495 4.205 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@@H](C2)N(Cc2cccs2)C(=O)c2cccn23)s1 306124855 CAVLLZBYLZYSOD-RBUKOAKNSA-N 383.542 4.001 0 40 GIAB O=C(NC1CCCCCCC1)c1ccccc1NS(=O)(=O)c1ccccc1 408613905 YNZFOYAIKCRPCA-UHFFFAOYSA-N 386.517 4.330 0 40 GIAB C[C@H](NC(=O)Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409004952 YLWUFIAVRMRSES-JTQLQIEISA-N 397.656 4.218 0 40 GIAB C[C@@H]1CN(C)C[C@H](c2nc(-c3cc(Br)c4ccccc4c3)no2)O1 527546307 REYBCUYLIGQRAZ-BDJLRTHQSA-N 388.265 4.044 0 40 GIAB O=C(O)c1ccccc1CCN1CCC[C@H](c2nc(C(F)(F)F)cs2)C1 568873809 FKTDAEZUXRYBIO-ZDUSSCGKSA-N 384.423 4.282 0 40 GIAB O=C(CC1CCCC1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573962 UIYUUNSNOMEJBP-UHFFFAOYSA-N 396.487 4.192 0 40 GIAB CCn1cc([C@@H]2OCC[C@H]2CNc2ccc3nc(-c4ccccn4)[nH]c3c2)cn1 657488729 KNNNHSQBNYMUNR-YCRPNKLZSA-N 388.475 4.031 0 40 GIAB COCc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1 1615156505 KTBOXNZTNKUSMT-KNQAVFIVSA-N 396.506 4.492 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(C(=O)c3ccc(Cl)s3)CC2)nn1 1775966264 ZCZFYGJUMSBTHV-UHFFFAOYSA-N 393.940 4.420 0 40 GIAB CC(=O)Nc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1 627893 LMUOXNCNSOYFLM-UHFFFAOYSA-N 391.265 4.042 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1C 869890 QGKQWWBSRUJWBO-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 948487 PBEFTICQHJLUGW-UHFFFAOYSA-N 384.486 4.074 0 40 GIAB c1ccc(N(c2ccccc2)c2nc(N3CCCC3)nc(-n3ccnc3)n2)cc1 1079328 VTRDOUXFVDTUID-UHFFFAOYSA-N 383.459 4.127 0 40 GIAB COc1ccc(OCC(=O)Sc2nn(-c3ccccc3)c(=S)s2)cc1 1241428 OFUYORNELYWJHU-UHFFFAOYSA-N 390.511 4.370 0 40 GIAB COc1cccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)c1 1389059 KVQSVBDOELEWHD-UHFFFAOYSA-N 380.351 4.379 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12 2265698 LSSCPTRMVMMHQM-OAHLLOKOSA-N 398.507 4.185 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1ccc(Cl)c(Cl)c1 2639983 DDFFQGIZSXCTKX-IBGZPJMESA-N 375.255 4.277 0 40 GIAB Cc1ccc(-n2nc(C)c(/C=C3\N=C(c4ccccc4)OC3=O)c2Cl)cc1 2772427 JOHQBGZHJHOOSX-PDGQHHTCSA-N 377.831 4.487 0 40 GIAB COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 3190443 AIRPQIWHBMIGBH-ZQFKLAOWSA-N 395.458 4.266 0 40 GIAB biogenic CCOc1ncccc1C(=O)Nc1cccc(-c2cn3c(C)csc3n2)c1 4249067 IOYGLTILLKDGRM-UHFFFAOYSA-N 378.457 4.417 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 4275376 CLFGYYFRRUMAGU-UHFFFAOYSA-N 380.425 4.036 0 40 GIAB CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1cccc(Br)c1 4499376 GXLPEZRILPACRN-ACUNGTFPSA-N 397.316 4.476 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816583 OGGXJYSGQYJRFH-PMACEKPBSA-N 378.451 4.449 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1[C@@H](C)c1ccccc1 4860777 ZXCXRRKHGAYQDH-GJZGRUSLSA-N 398.532 4.463 0 40 GIAB O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1ccccc1S 5772000 UUANKTKVMIQMLY-UHFFFAOYSA-N 391.876 4.164 0 40 GIAB CN1CCN(C(=S)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1 5879271 XVAYDPIZANDVOF-UHFFFAOYSA-N 383.948 4.266 0 40 GIAB Cc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2cccnc2)cc1 6040090 DLQUISUIUPEVTR-QHCPKHFHSA-N 396.450 4.231 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(C(F)(F)F)cc2)cc1 6083130 WQVNXYFFNKORSF-UHFFFAOYSA-N 394.393 4.205 0 40 GIAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)c1ccc(Br)cc1 6097791 NYPYXOKMLVKQQE-NSHDSACASA-N 380.311 4.131 0 40 GIAB COc1ccc(-c2ccnc(SC(=O)c3ccc(OC)c(OC)c3)n2)cc1 6182095 HDYVNADCIIQYCX-UHFFFAOYSA-N 382.441 4.102 0 40 GIAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CCCC1 6365429 ZEDWMNLARPXEKC-UHFFFAOYSA-N 379.529 4.430 0 40 GIAB COc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 6679358 XKAJOWUWFYBNEJ-AUUYWEPGSA-N 379.485 4.353 0 40 GIAB COc1ccc(N2C(=O)C[C@]2(C(=O)Nc2ccccc2F)c2cccs2)cc1 6719630 VWZLWNZVQLJBOJ-OAQYLSRUSA-N 396.443 4.167 0 40 GIAB CC[C@@]1(c2ccc(-[n+]3c(C)cc(-c4ccccc4)cc3C)cc2)CCC(=O)NC1=O 6791530 NSOWFYZXROQOAP-SANMLTNESA-O 399.514 4.332 0 40 GIAB COc1ccc(C2=Nc3ccccc3C(c3ccc(OC)c(OC)c3)=NN2)cc1 6973418 KVHUPEQWGYFXFR-UHFFFAOYSA-N 387.439 4.146 0 40 GIAB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccccc1C(=O)c1ccccc1 7039302 VRQOCTNXASHONA-QFIPXVFZSA-N 387.483 4.032 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1 7306979 DBCWLDVPIJCWQQ-VSOYFRJCSA-N 384.526 4.476 0 40 GIAB CCCCc1nnc(-c2cc3ccccc3n2Cc2ccc(C(=O)OC)o2)o1 7453095 MCFMDSDKTIKAAV-UHFFFAOYSA-N 379.416 4.462 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1 7905831 MXISKYWZUUARSZ-ZDUSSCGKSA-N 398.532 4.448 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2ccc(F)c(F)c2)cc1OC 8035309 FYFNEOZCKIIHQB-UHFFFAOYSA-N 386.192 4.387 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C[C@H]1Sc2ccccc2NC1=O 8312100 DYEVQXKEHFILFC-MRXNPFEDSA-N 394.418 4.167 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccccc1OC 8480174 SJBMKYRNBAFSII-SFHVURJKSA-N 384.476 4.021 0 40 GIAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(C)c1 8724752 RNEWYCPYFGPSLG-OAHLLOKOSA-N 391.500 4.432 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1 8726603 MLIVKIXMBCOWME-UHFFFAOYSA-N 385.537 4.067 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2C)c1 8924113 YRNFDNJOCKNNHH-UHFFFAOYSA-N 392.484 4.255 0 40 GIAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(COc2ccccc2)o1 9335847 ZKZPWURYPREPGZ-UHFFFAOYSA-N 376.412 4.238 0 40 GIAB COC(=O)[C@@H](NC(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)C(C)C 9419600 KVMXYWTVZMBPAV-BLVKFPJESA-N 386.879 4.392 0 40 GIAB Cc1nc2ccccc2n1Cc1nnc2sc(-c3ccc(F)c(Cl)c3)nn12 9421139 GHYKPMMIIZEWKK-UHFFFAOYSA-N 398.854 4.352 0 40 GIAB COc1ccc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)cc1 11856694 LESRJVUEKSUCSX-UHFFFAOYSA-N 385.803 4.133 0 40 GIAB Cc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)cc3)CC1)O2 12329813 PNAIPXYJYHICDW-VQTJNVASSA-N 387.907 4.033 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(O)cc3)ccc21 12536360 JBLUTLKDSFAQOI-UHFFFAOYSA-N 388.423 4.316 0 40 GIAB CC1CCC(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1 12557658 HUWIHSYKOPXJMR-UHFFFAOYSA-N 387.549 4.314 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1N1CCCCC1 12567435 CMLJGOKIEWEPIA-UHFFFAOYSA-N 377.532 4.236 0 40 GIAB Cc1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1N1CCCC1=O 12630886 JVANEBKQHDRNQK-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl 12760045 FQWGSVBACNGHLG-GFCCVEGCSA-N 380.275 4.382 0 40 GIAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(-c2ccccc2)cc1 12858332 QPHPWPNFANPFCH-HSZRJFAPSA-N 395.462 4.498 0 40 GIAB C[C@H](OCCCNC(=O)c1ccc(F)cc1Br)c1ccccc1 12874275 YVJUZWJUFMKWAT-ZDUSSCGKSA-N 380.257 4.486 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)N[C@H]1CCc2ccccc21 12930272 OGBQWWLPMUWFAM-HNNXBMFYSA-N 380.669 4.285 0 40 GIAB C=Cn1cc(CN2CCC(c3cc(O)nc(-c4cccc(C)c4)n3)CC2)c(C)n1 13227602 JHKDHZYFDOGHOT-UHFFFAOYSA-N 389.503 4.143 0 40 GIAB O=C(Cn1cnc(-c2ccccc2)cc1=O)N(Cc1ccccc1)c1ccccc1 13806483 ANNZKIMOFYRJTC-UHFFFAOYSA-N 395.462 4.144 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccccc2F)[C@H](c2ccsc2)C1=O 15412218 LVCNBGGSWJYNJG-HXUWFJFHSA-N 396.443 4.017 0 40 GIAB O=C(COc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1 17987270 RTNACXVGDKMSDD-RTBURBONSA-N 397.858 4.281 0 40 GIAB COc1ccc(C)cc1CN1C[C@@H](c2ccccc2F)[C@@]2(CCCCC(=O)N2)C1 19133609 QFLHGOMHECXNQV-GBXCKJPGSA-N 396.506 4.171 0 40 GIAB Cc1ccc(-n2[nH]c(-c3cnn4c(C(F)F)cc(C5CC5)nc34)cc2=O)cc1C 19214347 DNIBOHLLPPPDHO-UHFFFAOYSA-N 395.413 4.307 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1cc(-c2ccncc2)c2cnccc2n1 19459528 CPWJXZZNOJBFQD-HNNXBMFYSA-N 384.439 4.191 0 40 GIAB Cc1nn(-c2cccc(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)c2)c(O)c1C 19659710 OJJQXIPMLDVDHK-LJQANCHMSA-N 391.471 4.227 0 40 GIAB Cc1cccc(OC2CCN(C(=O)c3ccc4c(c3)ncn4C3CC3)CC2)c1 19663261 IMDFMCWTCATFOZ-UHFFFAOYSA-N 375.472 4.363 0 40 GIAB COC(=O)c1cc2cc(NC(=O)COc3ccc(Cl)cc3)ccc2s1 19935012 VIEZEGYHTKEKOQ-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSCc2ccc(OC)cc2)cc1Cl 20107302 HCBLAWZLHWFKKG-UHFFFAOYSA-N 393.892 4.397 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCCCn1nc(C(F)(F)F)cc1C 20353701 LLVVBQKZSYZNNH-UHFFFAOYSA-N 390.793 4.084 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c1 20765242 FFUUYGYADBVNBR-UHFFFAOYSA-N 376.279 4.365 0 40 GIAB CCOc1ccc(Oc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 22024830 LKQAQOWYKKPBPW-UHFFFAOYSA-N 399.516 4.331 0 40 GIAB CCOCc1ccc(CNC(=O)c2cnn(-c3ccc(C)cc3)c2CC)cc1 23150465 BEIUZTNJRPDCNS-UHFFFAOYSA-N 377.488 4.210 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)NCCn1c(C)nc2ccccc21 24979204 ZMASMUOGQKKWHA-UHFFFAOYSA-N 385.895 4.282 0 40 GIAB CCCC[C@H](CC)CNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 26179016 BWXMFMJBDGZCCJ-KRWDZBQOSA-N 377.504 4.076 0 40 GIAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(c2cccc(Cl)c2)CC1 26297335 RCCTUDBXZRIZGD-ZFWWWQNUSA-N 389.849 4.293 0 40 GIAB CC(=O)c1cccc(NC(=O)Nc2ccc(-n3cc(Br)cn3)cc2)c1 27918073 YZNNUTGZRRHAGB-UHFFFAOYSA-N 399.248 4.481 0 40 GIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 30755829 DAVJGWIWSHDZDH-UHFFFAOYSA-N 383.425 4.066 0 40 GIAB Cc1cc(C)c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)[nH]c2c1C 31450354 PLZPLPDPEPMQFE-UHFFFAOYSA-N 383.879 4.457 0 40 GIAB O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)[C@@H]1C[C@@H]1c1ccccc1 32609900 VYCVGVMSJZVOIO-IAGOWNOFSA-N 385.826 4.454 0 40 GIAB Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4Cl)CC3)NC2=O)cc1C 35430972 UJWOBKYMLJNPPQ-UHFFFAOYSA-N 399.897 4.007 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@H]3c2cc(OC)ccc2OC)c1 36357459 HXJCDBUNDCQYAW-KRWDZBQOSA-N 379.416 4.022 0 40 GIAB C[C@@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)C1 36741210 CIHOOYRCGOLJIW-HXOBKFHXSA-N 396.506 4.184 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccco2)CC1 40098605 SEBJIZHOIXKUDV-UHFFFAOYSA-N 387.789 4.302 0 40 GIAB CC[C@H](C)N(C(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1)[C@H](C)CC 40152153 FDPBEALZDFWNBF-GASCZTMLSA-N 394.562 4.009 0 40 GIAB CN(C)c1c(Cl)cccc1NC(=O)c1ccc2c(c1)NC(=O)CCS2 42092869 PQJLXFQJJODZQQ-UHFFFAOYSA-N 375.881 4.093 0 40 GIAB CC(C)(C)OC(=O)Nc1cc(NC(=O)COc2ccc(F)cc2)ccc1F 42571807 FEJSHJSNNXOFJI-UHFFFAOYSA-N 378.375 4.329 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)c1cc(Br)ccc1F 47320578 AHKZFHDFAHSBDC-UHFFFAOYSA-N 376.185 4.199 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(Cc1ccc(F)cc1)CO2 55396196 RNXRYFBFZWZINJ-UHFFFAOYSA-N 379.431 4.471 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)c(OCC(F)(F)F)c1 57367325 QDGZZLFPSUKVFP-CYBMUJFWSA-N 378.350 4.001 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NC[C@@H](c1ccccc1)N1CCCC1 58399794 TYBSREORPPYHTB-IBGZPJMESA-N 397.569 4.367 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCc2ccc(O)cc2C1 61531810 DUTWKFKHNRTTHI-UHFFFAOYSA-N 379.391 4.309 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccccc3C)n2)cc1 67257570 KFCVPRWIXOAVSV-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)ccc1F 67299242 CUVYEASRLUNGGT-DAFNUICNSA-N 396.349 4.172 0 40 GIAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N[C@@H](C)c1ccccc1 67350030 BNHPDTGYTWCYDY-ZDUSSCGKSA-N 380.473 4.045 0 40 GIAB COc1ccc(Cc2noc(C3(c4ccc(Cl)cc4)CCOCC3)n2)cc1 69968867 PFDHNZWQUXEJNU-UHFFFAOYSA-N 384.863 4.419 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)NC[C@H](O)c2cccc3ccccc23)c(C)c1C 70761648 IQVKZKNNHCRHTB-QFIPXVFZSA-N 397.540 4.394 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nccs2)C12CCCC2 71282796 QAKLPACQSGSGDA-WMLDXEAASA-N 383.517 4.433 0 40 GIAB O=C(NCC1CCN(C(=O)c2ccoc2)CC1)Nc1ccc(Cl)c(Cl)c1 77099772 SWIWJFPZOJUWQT-UHFFFAOYSA-N 396.274 4.260 0 40 GIAB CCCCOc1ccc(C(=O)N2CCC[C@@H](c3nnc(C(F)(F)F)o3)C2)cc1 77197765 DOIXGNHNCSJYAT-CQSZACIVSA-N 397.397 4.287 0 40 GIAB O=S(=O)(c1ccccc1NC1CCN(Cc2ccccc2)CC1)C(F)(F)F 84535929 WSGPDLUYTPXFOQ-UHFFFAOYSA-N 398.450 4.057 0 40 GIAB CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(-c2ccccc2Cl)o1 84721975 LYRSXUZKHSLYJM-SWLSCSKDSA-N 392.908 4.030 0 40 GIAB CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1 84770977 SDKFTNCPMPAXGM-CQSZACIVSA-N 385.512 4.072 0 40 GIAB CN1CC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)c(F)c1 89375111 KOLRKWMEMGXTJV-IRXDYDNUSA-N 385.241 4.447 0 40 GIAB CC[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 95350280 PKTTXFCJMXVMFF-CQSZACIVSA-N 385.430 4.196 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 95482351 VOKULLKQYXZRSN-GOSISDBHSA-N 379.460 4.169 0 40 GIAB COC(=O)c1sc(NC(=O)NC(C)(C)c2nccs2)nc1C1CCCC1 95942336 JJAPQJUDRABVBQ-UHFFFAOYSA-N 394.522 4.101 0 40 GIAB Cc1n[nH]c(C)c1[C@@H]1CCCN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1 95945024 WYNMQZMEKBHEIU-AWEZNQCLSA-N 388.397 4.239 0 40 GIAB Cn1cnc(-c2ccc(C(=O)N[C@@H](c3ccccc3)c3ccc(F)cc3)cc2)n1 96001675 KEKHOLQAFKZSMN-NRFANRHFSA-N 386.430 4.141 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(F)cc2)CC1 96625597 PDWLYIOJNFNJML-UHFFFAOYSA-N 394.412 4.373 0 40 GIAB CN(C)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1 100635040 VSCUPIFQOMIRKF-UHFFFAOYSA-N 384.439 4.448 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)c1cccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100950261 RMJCSAXLYAXDGY-FMRFCHHCSA-N 380.532 4.019 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223016018 IZLJSHZKOKPABB-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)c1 223129265 FCJXXYQYGUNAQW-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223142908 FUQJYBJRNYORCS-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB COc1cc(CNC(=O)[C@H](C)Oc2cccc3c2CCCC3)ccc1OC(C)C 223192696 NFUKXSXULYBOBB-KRWDZBQOSA-N 397.515 4.445 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl 223840978 KEHXWQKYPZKQHZ-UHFFFAOYSA-N 381.881 4.052 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(N3Cc4ccccc4C3)nc2)cc1 223927296 YDDMQNAUZLAKEI-UHFFFAOYSA-N 390.512 4.097 0 40 GIAB Cc1cccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 224015211 AVWZHCNPAFRYLV-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c(C)c1C 224231614 OAHUSNIMUQKZSC-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccs1 224539665 FRQQRHRQLNIYDJ-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 224991974 QBVMVKOUSCQLNU-MRXNPFEDSA-N 386.923 4.455 0 40 GIAB CC(C)OC(=O)c1ccc(Nc2ccc(I)cc2)c(N)c1 225424889 LZHSFPAKBWVZGU-UHFFFAOYSA-N 396.228 4.182 0 40 GIAB CCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225611602 KFEQPNZZPGPXTK-KGVIQGDOSA-N 376.541 4.187 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@H](C)COc2ccc(C)cc2)ccc1Cl 225641964 GNZKQGXZGDGCEU-CYBMUJFWSA-N 392.908 4.189 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(C)(C)Br)ccc1OCC(C)C 225786546 JAMLJDKYXIGQKD-UHFFFAOYSA-N 386.286 4.010 0 40 GIAB COc1ccc(SCCCNC(=S)Nc2ccc(OC)cc2OC)cc1 225802644 GMKNSIVOHIHMBN-UHFFFAOYSA-N 392.546 4.181 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)o1 225916758 LFSPZPHKFYQWFE-TXEJJXNPSA-N 393.944 4.000 0 40 GIAB CC(C)C(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 248201363 WAEDMGCVKOZERB-AEGPPILISA-N 386.462 4.189 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3scnc3C)o2)c1 257230930 GENHYXOMFSVLBT-GOSISDBHSA-N 397.500 4.406 0 40 GIAB Cc1ncsc1CN1CC[C@]2(C1)CN(Cc1ccccc1)c1cccnc12 306145131 ZZCQSMHUTMFKFJ-QFIPXVFZSA-N 376.529 4.010 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 408560850 FHLDAFWLWRESKX-UHFFFAOYSA-N 389.521 4.286 0 40 GIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccs2)cc1 408615150 MQUGRQGBYHDZML-UHFFFAOYSA-N 380.469 4.329 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1 408628713 WIGWDLLFEBCQCE-UHFFFAOYSA-N 397.269 4.114 0 40 GIAB CCCCCc1ccc(NC(=O)C(=O)NCc2cccc3cccnc23)cc1 519878703 DYLDAUGHDVKMSC-UHFFFAOYSA-N 375.472 4.222 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@@H](Cc2ccnc(Nc3ccccn3)c2)C1 585293193 RVSCQVAKPNWRFU-SHBDEGQCSA-N 399.498 4.110 0 40 GIAB CN(CC(=O)NC[C@H]1CCN(c2ccccc2)C1)Cc1ccc(C(C)(C)C)cc1 613365912 CYBVMKZVAOWARC-OAQYLSRUSA-N 393.575 4.059 0 40 GIAB O=C(NCCc1ccc(Oc2ccc(F)cc2)cc1)N1CCC12CCOCC2 683418584 LVQQWPLDCRGVKQ-UHFFFAOYSA-N 384.451 4.125 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1F 1208271069 DEILOURHDFZQCU-GFCCVEGCSA-N 375.421 4.156 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c(C)c1 878075 IVSVOHNGEBUYBJ-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12 2208447 CHFSDAGTHMHVOI-UHFFFAOYSA-N 383.400 4.346 0 40 GIAB biogenic CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2ccccc12 2767731 HETMYUUQTWZEOV-UHFFFAOYSA-N 393.420 4.437 0 40 GIAB COc1ccccc1CNC(=O)COC(=O)c1sc2ccccc2c1Cl 3243369 APJSEFASTZANRL-UHFFFAOYSA-N 389.860 4.037 0 40 GIAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ncc(Cl)cc1Cl 3279426 SEZUXKRXZHPFPM-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB CN(C)c1ccc(NC(=O)COC(=O)CCSc2ccccc2Cl)cc1 3286530 ZTAGNWFLOPJZNZ-UHFFFAOYSA-N 392.908 4.070 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21 4193427 HDOZNYJYZBAZBJ-UHFFFAOYSA-N 393.867 4.427 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1ccc(F)cc1)C1CCCCC1 4384992 KYONHZGFWKVGBK-UHFFFAOYSA-N 379.479 4.463 0 40 GIAB Cc1nc(-c2ccccc2)nc2oc(-c3nnc(S)o3)c(-n3cccc3)c12 4648830 MMFMRRFWVCJETK-UHFFFAOYSA-N 375.413 4.328 0 40 GIAB Cc1ccc(NC(=O)COCC(=O)N(c2ccccc2)c2ccccc2)c(F)c1 4704333 DJKKBXHHKCDGBC-UHFFFAOYSA-N 392.430 4.454 0 40 GIAB O=C(c1cc2cc(Oc3ccccc3)ccc2[nH]1)N1CCN(c2ccccn2)CC1 4723488 VFZNGUDZTVNPEW-UHFFFAOYSA-N 398.466 4.318 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c(C)c1 4784277 DAQQQQXAELQBPZ-VWLOTQADSA-N 385.463 4.311 0 40 GIAB COc1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCN(C(C)C)CC1 4950128 MRMCXCPEGZCYLD-NRFANRHFSA-N 391.515 4.439 0 40 GIAB CC(=O)c1ccc(OCC(=O)Oc2ccc(Br)cc2Cl)cc1 5464073 QXSFQFSZSSURFZ-UHFFFAOYSA-N 383.625 4.290 0 40 GIAB CCSc1nnc(SCc2cc(=O)oc3cc(O)c(CC)cc23)s1 5567121 SGOQZNUXPUMAAX-UHFFFAOYSA-N 380.516 4.317 0 40 GIAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(F)cc1 5590671 FWRAGNAEIPGSEX-UHFFFAOYSA-N 399.472 4.266 0 40 GIAB O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccccc1 5899562 FQCSHQUQSBJHDA-OAQYLSRUSA-N 387.435 4.166 0 40 GIAB Cc1ccc(C(C)C)c(OCc2cc(=O)n3cc(Br)ccc3n2)c1 5951090 WFWDHUYKGMLZPX-UHFFFAOYSA-N 387.277 4.468 0 40 GIAB COc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1 6244697 RHVWRXPBENTKBK-UHFFFAOYSA-N 381.497 4.196 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)c1 6605807 CZWSINYGUDNHDK-UHFFFAOYSA-N 393.508 4.387 0 40 GIAB COc1cccc(CNC(=O)CSc2nc(C)c(C)n2C2CCCCC2)c1 6657489 PGYDGDGOUAOQJJ-UHFFFAOYSA-N 387.549 4.422 0 40 GIAB C[C@H](Nc1ccccc1Oc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 7031864 UEXHWMUQHNZALG-INIZCTEOSA-N 387.439 4.265 0 40 GIAB Cc1sc(NCc2ccc(F)cc2)nc1-c1ccc(NS(C)(=O)=O)cc1 7259366 KOISVGDIGNCLGG-UHFFFAOYSA-N 391.493 4.241 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1OCC 7361208 XAXRVHRZVAPLAW-UHFFFAOYSA-N 389.395 4.304 0 40 GIAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)c1C 8434343 JDFHSKAKCLSVOV-RTBURBONSA-N 376.456 4.235 0 40 GIAB CC1(C)C[C@]2(C[C@@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1 8665952 KTLBDBUVOUICSC-ADLMAVQZSA-N 394.949 4.364 0 40 GIAB Cc1nc(COc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)no1 8942323 DFABZWUWDJDBNT-UHFFFAOYSA-N 399.450 4.476 0 40 GIAB Cc1cc(CNC(=O)NCc2ccc(COCC(F)(F)F)cc2)ccc1F 9756875 IDUWQLILWNHXHB-UHFFFAOYSA-N 384.373 4.212 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1ccccc1 9926042 LGUDONRVTLPFGQ-OAQYLSRUSA-N 397.883 4.409 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cc(C)ccn3)[C@H]2c2cccs2)cc1 10430709 GNPIRVZDXCHOJT-UTKZUKDTSA-N 391.496 4.493 0 40 GIAB O[C@@]12CCCC[C@@H]1C1(CCCCC1)NC(=S)N2CCc1ccccc1F 12407062 MJFXSHSPXLNQSR-NQIIRXRSSA-N 376.541 4.140 0 40 GIAB CC(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2 12582743 LTLCIGXKRKXRQI-QHCPKHFHSA-N 393.487 4.170 0 40 GIAB COC[C@@H](C)NC(=O)c1cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2s1 12614506 LKLQXEJHBKMOFE-SNVBAGLBSA-N 397.422 4.179 0 40 GIAB COc1cccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC2CCCC2)c1 12706117 DWBRQZCQVOWONH-BZZOAKBMSA-N 392.455 4.355 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1c1cccnc1 12742122 NVNRLZMKTKDVBO-HNNXBMFYSA-N 390.814 4.280 0 40 GIAB COc1ccccc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 12762875 HMSFZVQKDMRKBR-QFIPXVFZSA-N 378.497 4.343 0 40 GIAB Cc1ccccc1-c1noc(C[S@@](=O)Cc2ccc(Br)cc2)n1 12861622 UQGAHVFVIHPDTA-HSZRJFAPSA-N 391.290 4.256 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(F)c(F)c1 12867514 IRVSHKBMCIQYAT-JCVNQNCUSA-N 398.453 4.094 0 40 GIAB CCNc1nc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)nc2ccccc12 12982790 WDAHKDYIOFURAV-UHFFFAOYSA-N 397.891 4.244 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12989888 YPUNLRDMIBNBBQ-HNNXBMFYSA-N 380.488 4.282 0 40 GIAB Cc1cccc(Oc2ccccc2NC(=O)Cn2c(=O)cnc3ccccc32)c1 13006393 CAGSNKATVWGSNS-UHFFFAOYSA-N 385.423 4.136 0 40 GIAB COC(=O)c1ccc2c(O)nc(CN(C)[C@H](C)c3cc4ccccc4o3)nc2c1 13012146 QWZFUKVDFQNULE-CYBMUJFWSA-N 391.427 4.061 0 40 GIAB O=C(Nc1ccc(-c2nnc(S)o2)cc1)c1cccc(Br)c1 13118235 MCOMCTUTOLZVFO-UHFFFAOYSA-N 376.235 4.040 0 40 GIAB O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(O)nc3nc4ccccc4n3c2N1 13688220 IUCVNIJOSAGKKE-NSHDSACASA-N 399.237 4.369 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(I)cc2)c1 13710280 RLWHCGFAEHHALO-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 14100456 FGPRTVSUAHPWTL-UHFFFAOYSA-N 397.452 4.024 0 40 GIAB CC1CCN(Cc2csc(NC(=O)COc3ccc(F)cc3Cl)n2)CC1 14527247 XQVXGOZZGWCEHH-UHFFFAOYSA-N 397.903 4.185 0 40 GIAB COc1ccc(NC(=O)Cn2c(-c3nnc(C(C)C)o3)cc3ccccc32)cc1 15881504 YIAQGNUQWICZMB-UHFFFAOYSA-N 390.443 4.462 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)N2CCC(C)CC2)cc1 16790983 HWPMVWVJEVOTTA-RGEXLXHISA-N 382.529 4.394 0 40 GIAB COc1ccccc1NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 16884515 AQUZEDOPSJSVKF-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB O=C(NCCn1nc(-c2cccnc2)cc1-c1cccs1)C1CCCCC1 19340219 PRAXWXRABFIHKL-UHFFFAOYSA-N 380.517 4.370 0 40 GIAB COc1cccc([C@H](NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)c2ccccc2)c1 19556910 RFJKVONVOHQSOL-WAIKUNEKSA-N 391.515 4.359 0 40 GIAB COc1ccc(S[C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 20458867 GFPCVKZREQNQLV-LLVKDONJSA-N 381.881 4.485 0 40 GIAB CCOc1ccc2nc(Nc3nc(-c4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1 20633971 UUEINUKLMSVCQU-UHFFFAOYSA-N 387.443 4.139 0 40 GIAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20665142 NYHMQEVZICZTDO-UHFFFAOYSA-N 384.789 4.108 0 40 GIAB C[S@](=O)c1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1 22387624 XBBDPQVAZATYHO-WGDIFIGCSA-N 384.526 4.401 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCO[C@H](c2ccccc2)C1 23896118 VVGJSSLYNHPEJX-SFHVURJKSA-N 399.853 4.187 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2ccc(C)cc2)cc1OC 25612384 DPEADFYOAILVRF-LJQANCHMSA-N 381.472 4.339 0 40 GIAB O[C@](c1ccccc1)(c1ccc(F)cc1)[C@@H](c1ccccc1)N1CCOCC1 26568993 HLARMCFCXXGSBI-DNQXCXABSA-N 377.459 4.135 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1C 27794873 AFQFLBKTDONLIV-MRXNPFEDSA-N 395.459 4.467 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cc1 28229715 XLYIHTBRFTYPBP-LLVKDONJSA-N 379.382 4.257 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2cccc(Cl)c2)c(Cl)c1 30756851 HRFGSSQDYQLQQT-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1)c1ccco1 32098262 HDIIHJFZUGOLRE-UHFFFAOYSA-N 394.811 4.125 0 40 GIAB Cc1conc1NS(=O)(=O)c1ccc(Nc2ccnc3c(C)cccc23)cc1 32609545 UWJWUHLJEYFMLE-UHFFFAOYSA-N 394.456 4.384 0 40 GIAB CSc1cccc(NC(=O)COc2ccc(C(C)C)cc2-n2cnnc2)c1 32646866 XAZYDQBMYVJXFD-UHFFFAOYSA-N 382.489 4.130 0 40 GIAB COc1ccc(NC(=O)CSCc2ccccc2Br)c(OC)c1 32794291 YURNFNNLDGYEGA-UHFFFAOYSA-N 396.306 4.338 0 40 GIAB CSc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 32983459 HFXYTWFYWFDOJU-UHFFFAOYSA-N 378.379 4.260 0 40 GIAB CN(c1ccc2sc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 36075272 HUVWWBPDTXNNEN-UHFFFAOYSA-N 381.862 4.078 0 40 GIAB O=C(Nc1cccnc1Oc1ccccc1)[C@H]1CC(=O)N(c2ccccc2F)C1 36759600 WRBFLJRAFYJEFY-HNNXBMFYSA-N 391.402 4.005 0 40 GIAB CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 39857478 FXOQAVNBJCPDJB-PDGQHHTCSA-N 385.441 4.343 0 40 GIAB CCN1CCN(c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)c(C)c2)CC1 40141063 UVHMXUISBAXKMJ-LJQANCHMSA-N 397.588 4.397 0 40 GIAB CCOc1ccc(CNC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1OCC 40478410 RHODPWQENFOBKO-UHFFFAOYSA-N 399.878 4.458 0 40 GIAB CC[C@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1 44936359 DLRRHTBCERKYNK-QFIPXVFZSA-N 384.495 4.314 0 40 GIAB Cc1cc(N(C)C)ccc1NC(=O)CCOc1cccc(Br)c1 46673802 CHJRTTVSBSSTFG-UHFFFAOYSA-N 377.282 4.231 0 40 GIAB Cc1[nH]c(SCc2noc(-c3ccccc3O)n2)nc1Cc1ccccc1 48302487 ZRVJAEPKPDJANQ-UHFFFAOYSA-N 378.457 4.357 0 40 GIAB C[C@@H](Sc1ncnc2c1cnn2C)c1cccc(NC(=O)c2ccccc2)c1 48364041 FDJYUZRBHQFOHJ-CQSZACIVSA-N 389.484 4.469 0 40 GIAB Cc1ccc(CC(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 51315268 OGAHNSRQXZEZFI-UHFFFAOYSA-N 392.333 4.230 0 40 GIAB CC[C@@H](NC(=O)[C@@H]1CSc2ccccc2O1)c1ccccc1OC(F)F 60272864 JDWPQMYCICLRNU-CJNGLKHVSA-N 379.428 4.409 0 40 GIAB COc1cccc(Nc2c(C(=O)N3CCSCC3)cnc3ccccc23)c1 64471739 YZZGOIIZKRVWOY-UHFFFAOYSA-N 379.485 4.176 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)cc1)c1cccc(CN2CCOCC2)c1 68548933 JXXKNPHDPBFLDE-UHFFFAOYSA-N 380.488 4.093 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CC[C@H](c2ccccc2)C1 69873518 ZBCXYZWMEIHNOF-NRFANRHFSA-N 388.515 4.307 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72349397 MICBZKHSTGLWNB-FQEVSTJZSA-N 389.474 4.155 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1[nH]nc(C2CC2)c1Cl 84224787 HQRHTMGNRYUCME-UHFFFAOYSA-N 375.856 4.168 0 40 GIAB O=C(COC[C@@H]1CCOC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 92871286 NSWDNFAAIOIVFM-MRXNPFEDSA-N 378.428 4.000 0 40 GIAB O=C(c1ccn(-c2ccc3ccc(-c4ccc(F)cc4)cn23)n1)N1CCCCO1 96038157 VPFZOSTXLMVGMJ-UHFFFAOYSA-N 390.418 4.099 0 40 GIAB Cc1ccccc1NC(=O)/C(=C\c1cccs1)n1nnnc1-c1ccccc1 96556954 CAYIWMAHVGWQAY-XMHGGMMESA-N 387.468 4.347 0 40 GIAB COc1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1 100163691 AJXJRLIAXULCGF-QFIPXVFZSA-N 384.435 4.010 0 40 GIAB O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccccc1 101192156 DWDWYXLCCQHBMI-UHFFFAOYSA-N 385.375 4.441 0 40 GIAB Cc1c(NC(=O)c2cc(Cl)nc(N3CCCC3)c2)cnn1-c1ccccc1 129181930 YFVQEVIQAVRYFW-UHFFFAOYSA-N 381.867 4.082 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1C 219521849 DFTUALALGQHEPS-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB O=C(NCc1cccs1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220935260 ZRSISMXZZFTIOZ-CYBMUJFWSA-N 388.518 4.024 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(OC)c(C)c2)cc1Cl 223057145 SQPBBEPKPKBTNG-UHFFFAOYSA-N 375.852 4.405 0 40 GIAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4CCC(Cc5ccccc5)CC4)cn1c23 223096171 RWXVYRMQPJVTLW-QGZVFWFLSA-N 386.495 4.214 0 40 GIAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223921866 QPWIKIVOOUMOMV-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)on1)N1CCN(c2cccc(Cl)c2)CC1 224068022 AHLZBHSYSBHTRX-UHFFFAOYSA-N 385.826 4.097 0 40 GIAB COc1ccc(-c2c(C(F)(F)F)nn(-c3cccc(C)c3)c2N)cc1OC 225182426 XVZYTGYLPKPRLY-UHFFFAOYSA-N 377.366 4.466 0 40 GIAB COc1ccccc1CCCNC(=S)Nc1ccc(Br)cc1 225549339 VRWPDQPSLWYZEY-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB CC1(C)C[C@@H](NC(=S)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2O1 225578204 DTPFIQKQDFNJNO-GOSISDBHSA-N 395.528 4.402 0 40 GIAB CC1CCN(c2cc(Cl)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225963930 IKNCMRCPJZGUMX-AWEZNQCLSA-N 389.956 4.414 0 40 GIAB COc1ccc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc2c1 226043515 WAQIEYCDHIBSHA-UHFFFAOYSA-N 385.419 4.321 0 40 GIAB CC(C)Oc1ccc(C(=O)NC[C@@](O)(c2ccsc2)c2cccs2)cc1 253403545 QBZDZJAHDSGHDA-HXUWFJFHSA-N 387.526 4.263 0 40 GIAB Cc1nc(CN2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)cs1 257279946 OIVVWAMVQZIGDQ-ZJOUEHCJSA-N 387.524 4.355 0 40 GIAB CC(C)c1ccc(NC(=O)[C@@H]2CSCN2C(=O)OCc2ccccc2)cc1 408738665 UKMMFYJNVIWODC-IBGZPJMESA-N 384.501 4.460 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC[C@H](CCO)c1ccsc1 575607760 OOIQVJVYVANKDH-CQSZACIVSA-N 381.925 4.231 0 40 GIAB CCC[C@H](C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C)c1ccccn1 585080810 OBSKKELEJQLJSV-HNNXBMFYSA-N 393.409 4.205 0 40 GIAB Fc1ccccc1OCc1ccc(-c2noc(CCCn3ccnc3)n2)cc1 603636245 LUVWPTCJRDATFM-UHFFFAOYSA-N 378.407 4.284 0 40 GIAB C[C@@]1(CNC(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)CC1(F)F 666354945 QTZPBLMHDKBZSA-FQEVSTJZSA-N 397.429 4.160 0 40 GIAB CCN(c1ccccc1)c1ccc(CNC(=O)N2CCC(O)(C3CC3)CC2)cc1 1548449237 IARVIODLGHJHBV-UHFFFAOYSA-N 393.531 4.291 0 40 GIAB CCc1cc(I)ccc1NC(=O)c1cccc(C)c1OC 725032 IWTNHZHTZFBLQK-UHFFFAOYSA-N 395.240 4.423 0 40 GIAB Cc1cc(OCC(=O)NC(=S)N2CCCc3ccccc32)ccc1C(C)C 950467 GAIMBIKEYLIDMU-UHFFFAOYSA-N 382.529 4.351 0 40 GIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@H]2c2ccc(Oc3ccccc3)cc2)cc1 1083160 SBOPPHPYUBJPSZ-JOCHJYFZSA-N 393.464 4.248 0 40 GIAB Brc1c(CSc2nc3ccccc3s2)nc2ncccn12 1261272 FTRJWJWFHCFMSL-UHFFFAOYSA-N 377.292 4.394 0 40 GIAB O=C(c1cccc(Cl)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1 1359048 VFIMPISHUYXGHF-UHFFFAOYSA-N 381.863 4.162 0 40 GIAB Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)NC1CCCCC1 1379114 QRBLCSFOPHGZTG-UHFFFAOYSA-N 377.897 4.420 0 40 GIAB Nn1c(CCc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 2332432 HPWAEFYNWPNWPG-UHFFFAOYSA-N 381.888 4.277 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 2923364 MRUITIAYLBGSNS-KRWDZBQOSA-N 388.851 4.088 0 40 GIAB Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NC[C@H]2CCCO2)c(C)c1 3292999 QAPDHBPXICNNDT-MRXNPFEDSA-N 381.501 4.126 0 40 GIAB O=C(OCc1nc2ccccc2s1)c1ccccc1I 3300929 GABXBSNTDFGMFH-UHFFFAOYSA-N 395.221 4.258 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3cccc(Cl)c3)nnc12 4130176 ZWHWHTNSCJCFPW-ORAYPTAESA-N 388.924 4.431 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccccc1 4661214 YHYHRBGNUJXTDG-UHFFFAOYSA-N 382.441 4.248 0 40 GIAB COc1ccc(NC(=O)CCCC(=O)Nc2ccc(N3CCCC3)cc2)cc1 4702647 PDCOVCLAEPXXAE-UHFFFAOYSA-N 381.476 4.043 0 40 GIAB O=C(CSc1nc2cc(Cl)cc(Cl)c2[nH]1)NCc1ccc(F)cc1 5265365 ZMPYCPLHRDFRLD-UHFFFAOYSA-N 384.263 4.417 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(Cl)cc2c1OCOC2 5326670 DYPUNZSQGHNUOK-UHFFFAOYSA-N 395.864 4.200 0 40 GIAB COc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1N1CCCC1=O 5441034 XZAXAKINNJKQNU-UHFFFAOYSA-N 378.350 4.093 0 40 GIAB O=C(CSc1ccc([N+](=O)[O-])cn1)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21 6045725 KWBTVALNOJZJRZ-GOEBONIOSA-N 397.481 4.084 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(F)c2)NC(=O)N1 6053153 WQCKQFFQOIKXAU-INIZCTEOSA-N 393.340 4.111 0 40 GIAB Cn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 6525824 AKMGOLMVBIBATQ-FURCFOJXSA-N 382.548 4.386 0 40 GIAB Cc1ccc([C@@H](OC[C@H](O)CNCc2ccc(F)cc2)c2ccccc2)cc1 6939361 UEZPBJVNXRYERI-RPWUZVMVSA-N 379.475 4.391 0 40 GIAB O=C(OCC(=O)N1CCCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 7016202 WFPQRIHHSSEUOT-UHFFFAOYSA-N 377.362 4.152 0 40 GIAB C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCc2ccccc2C1 7481756 ILLOWLSPVVDTOH-LJQANCHMSA-N 399.490 4.335 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c(-c2ccccc2)cc2ccccn12 7604343 CNWMNFUHVCMCGQ-UHFFFAOYSA-N 398.418 4.199 0 40 GIAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@@H]1COc2ccccc2O1 7670852 YQFUSILDLFNOPY-INIZCTEOSA-N 394.408 4.442 0 40 GIAB O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1Cl 7939907 OUSHNIVYZKAJAX-RMKNXTFCSA-N 394.652 4.298 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCCc3ccccc32)cc1 7987731 DFZHDOZSAHQCRI-UHFFFAOYSA-N 395.462 4.287 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2C)n1 8476589 CSDSTTXVZFXMGU-UHFFFAOYSA-N 399.292 4.145 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1C 8987162 FZASMJFYJZUFTH-ZDUSSCGKSA-N 377.473 4.030 0 40 GIAB COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)(C)C)c1 9185120 PVBNACJEZSGEMX-UHFFFAOYSA-N 378.472 4.286 0 40 GIAB O=C(CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 9724017 DKUVSFCZGFJGEY-IBGZPJMESA-N 397.446 4.314 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 9819136 MVCXORWBLUVEGN-MRXNPFEDSA-N 393.512 4.075 0 40 GIAB CCCCN(CC)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 10623130 KNQQWYKXBSIBNA-UHFFFAOYSA-N 388.533 4.082 0 40 GIAB COc1ccc(-c2cc(C(=O)O)c3nc(-c4ccccc4)[nH]c3n2)c(OC)c1 11694699 IOJSKYCPOPVMAJ-UHFFFAOYSA-N 375.384 4.007 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1cc(-c2ccccc2)nc(C)n1 12016671 VZLPHYASOJLWDE-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB CCOc1ccccc1-c1nc2cnccn2c1NCc1ccc2c(c1)OCO2 12113793 FFHUJDIOCDGMBY-UHFFFAOYSA-N 388.427 4.136 0 40 GIAB C[C@H](Cc1ccccn1)N(C)Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 12148185 QAISLXCSVOWGAI-GOSISDBHSA-N 390.483 4.452 0 40 GIAB CC(C)n1ncc2cc(NC(=O)Cc3csc(-c4ccsc4)n3)cnc21 12944742 YBSIUKRZMFFJJP-UHFFFAOYSA-N 383.502 4.378 0 40 GIAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(CN2CCCC2=O)c1 12985364 BIWUPSCMQKOPNA-UHFFFAOYSA-N 385.876 4.324 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 13008605 JNSHIABXHNQBJK-MRXNPFEDSA-N 399.498 4.461 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 13016883 YISQSSCITXEBRB-SFHVURJKSA-N 378.394 4.027 0 40 GIAB Cc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1 13056943 BAKWPRWCNQOUMF-UHFFFAOYSA-N 378.303 4.063 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@@H](O)c1ccccc1)CC2 13128314 FJFFCYJYGDSGJR-AUSIDOKSSA-N 395.524 4.446 0 40 GIAB COc1ccc(-c2nnc3sc(-c4ccc(Cl)nc4Cl)nn23)cc1 13692559 LFVXAOKONDPFHW-UHFFFAOYSA-N 378.244 4.230 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCC[C@@H]2c2cccs2)c1 15479349 ZSTHINNXOYCCET-GOSISDBHSA-N 385.533 4.006 0 40 GIAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)NCc1ccncc1 16850109 UGCBZMIAMIHRMJ-UHFFFAOYSA-N 392.406 4.159 0 40 GIAB COc1ccc(C2=C[C@@H](c3ccccc3)n3nc(SC)nc3N2)cc1OC 17077798 XJQNFGXYJFUFCP-INIZCTEOSA-N 380.473 4.073 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3ccc([C@H](C)N4CCOCC4)o3)cc2)cs1 19285631 DCGHIZYBBTXMPU-AWEZNQCLSA-N 397.500 4.357 0 40 GIAB COc1ccc(C2(CN3CCC(NC(=O)[C@H]4C[C@@H]4C)CC3)CCCCC2)cc1 19495848 WMHWRTFCOBDXBB-AVRDEDQJSA-N 384.564 4.134 0 40 GIAB Cc1cc(C(=O)N2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)cs1 19571951 HHOPMJUYWBTUNA-UHFFFAOYSA-N 384.545 4.334 0 40 GIAB Cn1cnc2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc21 19718312 SVONLGMHXLBHLD-UHFFFAOYSA-N 379.423 4.436 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(OC)c(OC)c1 20112277 CEPDALXZKYCMAE-FQEVSTJZSA-N 379.456 4.331 0 40 GIAB COc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1-c1ccc(CO)o1 20141864 PUPQSDLHRURLRL-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB COc1ccc(-c2noc(COC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1 21337754 IKROEMUDSHYRRH-UHFFFAOYSA-N 391.383 4.066 0 40 GIAB CCc1ccc(Cn2nccc2NC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc1 21599911 TTYLWPVFFNKSBS-LJQANCHMSA-N 381.863 4.089 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1 21872811 BBONJPAZVKFTEB-KSSFIOAISA-N 392.421 4.166 0 40 GIAB COc1cc(OC)cc([C@@H](Nc2nc3ccccc3s2)c2nccn2C)c1 22015753 LDOCPLFFRKAKSK-GOSISDBHSA-N 380.473 4.249 0 40 GIAB Cc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1 22627424 BZGPMVHSPKYGMS-IBGZPJMESA-N 390.512 4.261 0 40 GIAB C[C@H](NC[C@@H](c1ccccc1)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 22793284 GUNZLIHKKYTFCQ-UGSOOPFHSA-N 380.319 4.213 0 40 GIAB O=C(NCC1(c2ccccc2)CCCCC1)c1ccc(Cn2ccccc2=O)o1 25251878 FXTBTEHEFPCUTE-UHFFFAOYSA-N 390.483 4.122 0 40 GIAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1CCCO1 28284589 NMLXXAJHXZFERL-MRXNPFEDSA-N 389.473 4.108 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1 28292598 OQXAMBNZLGAZBE-HXUWFJFHSA-N 392.499 4.223 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 29319914 LANYCHHSTHNTHR-JXFKEZNVSA-N 396.922 4.483 0 40 GIAB CCC(C)(C)NCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1 32513543 ZTTZRMJOMGHNTE-NRFANRHFSA-N 379.504 4.151 0 40 GIAB Cc1ccc(CCC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 40106695 FCOLVHYQTREOOZ-UHFFFAOYSA-N 391.437 4.127 0 40 GIAB COCCOCC(=O)Nc1nc(Cc2ccccc2)c(-c2ccccc2)s1 40134448 HTUYWSFSKFLVQY-UHFFFAOYSA-N 382.485 4.002 0 40 GIAB O=C(O)CC1(CNC(=O)CCn2ccc3c(Cl)cccc32)CCCCC1 40284986 GNCQQWAILFVGKE-UHFFFAOYSA-N 376.884 4.226 0 40 GIAB Cc1ccccc1CN1CCC(NC(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 45438895 UDOJDANEBBAALC-IEBWSBKVSA-N 397.485 4.380 0 40 GIAB C[C@@H](CNC(=O)N1CCC(c2nc3ccccc3o2)CC1)N(C)c1ccccc1 46343529 YBTKJDYLLRIXHI-KRWDZBQOSA-N 392.503 4.242 0 40 GIAB O=C(c1cccs1)[C@@H]1CN(Cc2ccccc2)CC[C@]1(O)c1cccs1 54073048 CSELUCAFPBCIKL-LAUBAEHRSA-N 383.538 4.402 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)Cc1coc(-c2ccccc2)n1 57093903 YJOYDFFIWQIDHS-SFHVURJKSA-N 378.476 4.029 0 40 GIAB CCOC(=O)[C@H](c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1cccc(Cl)c1 58323979 MMUFGDJTTDYILT-VQFGERMISA-N 393.817 4.394 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(CN2CCOCC2)c1 60059517 LAFNJQBYRQSOTR-UHFFFAOYSA-N 379.287 4.007 0 40 GIAB COC(C)(C)C[C@H](C)NC(=O)COc1ccc2cc(Br)ccc2c1 72296861 KYAYKMRFJXKTTM-ZDUSSCGKSA-N 394.309 4.301 0 40 GIAB C[C@@H](NC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1)c1nncn1C 84668034 UOGMTZNIQCCZSU-SECBINFHSA-N 381.288 4.341 0 40 GIAB COC(=O)c1sc(NC(=O)c2cc3occc3n2Cc2ccccc2)nc1C 95116720 RFDWEIAORBMBPC-UHFFFAOYSA-N 395.440 4.086 0 40 GIAB COC(=O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3Cc2ccccc2)cc1 95477489 VFJNQDDFHNKFMF-LJQANCHMSA-N 393.468 4.142 0 40 GIAB CCc1ccc(NC(=O)N2CC[C@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)cc1 96227282 PHKHEVZUJWLCIN-KNQAVFIVSA-N 381.451 4.271 0 40 GIAB O=C(Nc1cnccc1Nc1ccc(F)cc1)c1ccc(N2CCOCC2)cc1 97033708 KYIYUVSHVGJKBT-UHFFFAOYSA-N 392.434 4.053 0 40 GIAB Cc1cccc(C[C@@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]2C)c1 100147080 HIWFRBDUETWFPH-PBHICJAKSA-N 386.289 4.434 0 40 GIAB CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccc(F)cc1 100427057 HEYGGEODYJRMIB-IAGOWNOFSA-N 377.529 4.070 0 40 GIAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3C/C=C/c2ccccc2OC)cc1 100763424 TXVDEIUSQLRHMO-LDAIYTRBSA-N 379.500 4.232 0 40 GIAB S=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)N[C@H]1C[C@H]2CC[C@H]1C2 105763568 GSUWGIMVSYYPSF-MPGHIAIKSA-N 381.549 4.147 0 40 GIAB CCOc1cc(C(=O)N(C)C)ccc1NC(=O)c1ccc(-c2ccccc2F)o1 178048453 DNARLXOHBYSZHV-UHFFFAOYSA-N 396.418 4.439 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)c1 216034300 AIKDWSRKPASBCE-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCCCN1CCCc2ccccc21 219374220 DODWENUQNSEZJG-QFIPXVFZSA-N 380.532 4.420 0 40 GIAB CC[C@H](C)[C@H](C(=O)O)N1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S 222171677 ZGBJEPYGRLQJMX-YXVQUMHESA-N 387.885 4.180 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCCO2 223977168 OAEWWKSYRMXPNY-UHFFFAOYSA-N 381.409 4.158 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224371164 GBDDLTLIXYKMAG-DYVFJYSZSA-N 377.868 4.392 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1 224832376 NFGDCWCPVOZFTJ-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CC[C@H](NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1 225490596 PIEVNHWRGWWSCP-IBGZPJMESA-N 383.517 4.260 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225534862 CETQFKYPRDYHRV-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB COc1ccc(NC(=S)NCCCc2cccc(OC(C)C)c2)cc1OC 225564617 IQXXORIOBVDJSE-UHFFFAOYSA-N 388.533 4.410 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCCCC1 225656926 YRQTYQKKEJOFFG-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB CC[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1 225722421 VEMDGRMARBLSAX-MRXNPFEDSA-N 382.938 4.181 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccccc1Cl 225727797 ADKOVSCRMIGDKX-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cccc(Cl)c1 225727838 OPCGMRGAUGHHQF-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)N1CCC(Cc2ccccc2)CC1 225800751 YSPWBWLBLZZHBI-UHFFFAOYSA-N 393.462 4.290 0 40 GIAB Cc1cc(C(=O)N[C@H]2C(C)(C)[C@@H]3C[C@@H]4[C@@H](c5ccccc5)OCC[C@@]42C3)no1 257322273 WFHJAVCDPYDOFO-ZIVVNCDHSA-N 380.488 4.295 0 40 GIAB CN1CCN(C(=S)c2ccc(OCc3c(Cl)cccc3Cl)cc2)CC1 408577891 VLWVRSHPAVPLJL-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB NC(=O)/C=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 409416158 YSRVKCBUKADJKN-UTCJRWHESA-N 384.632 4.319 0 40 GIAB CO[C@@H]1CCCN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)CC1 584908524 UKBLXEOZJSYQKD-JOCHJYFZSA-N 395.547 4.126 0 40 GIAB CC(C)c1nc(-c2ccccc2NC(=O)[C@H]2CC[C@@H](c3ccccc3)O2)n[nH]1 585085454 VNBZYCVHUWOHCW-RBUKOAKNSA-N 376.460 4.454 0 40 GIAB COCCOc1ccc(Br)cc1NC(=O)N1CCCC2(CC1)CC2 626485284 OSLILENGMNGGMO-UHFFFAOYSA-N 397.313 4.272 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CCc2cccnc2)N1c1ccc(F)cc1 1615161502 ZBIDFRGVDVCKAE-SFTDATJTSA-N 381.495 4.202 0 40 GIAB C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3ccccc3Cc3ccccc3)nc2N1 900698 OZRWDVDELKMXEB-GUYCJALGSA-N 397.429 4.132 0 40 GIAB CCC(C)(C)Nc1c(-c2cc3ccc(OC)cc3[nH]c2=O)nc2ccccn12 1330292 DCYSNINQBXGFNW-UHFFFAOYSA-N 376.460 4.452 0 40 GIAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC[C@H](O)C4)n3n2)c1 1341342 FVQMVVPGKBBYCM-FQEVSTJZSA-N 384.483 4.333 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cc(C)ccc2C)c1 1343597 VPDQSALGNOQZTH-FQEVSTJZSA-N 379.460 4.141 0 40 GIAB COc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccccc2)c(OC)c1 1370498 PGJFJYAXQUAMHQ-WOJBJXKFSA-N 394.515 4.019 0 40 GIAB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)SC1=S 1505820 YHZLEYJHGNBPKA-YHYXMXQVSA-N 390.711 4.195 0 40 GIAB NC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCC2 1514847 QTNVNFIUEHUAOX-UHFFFAOYSA-N 378.453 4.380 0 40 GIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccccc2)cc1 2313817 UNYCMZIYIDXCQK-GGAORHGYSA-N 386.451 4.428 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3nnnc3N2)cc1 2915359 SUWNOPUJQADAOS-CVEARBPZSA-N 376.247 4.135 0 40 GIAB COCCOC(=O)c1c(C)oc2ccc(OC(=O)/C=C/c3cccs3)cc12 3175617 DNMGRLRAYJCTBT-SOFGYWHQSA-N 386.425 4.225 0 40 GIAB CC(C)NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3317013 PETWTKVQGHLVHX-UHFFFAOYSA-N 382.847 4.237 0 40 GIAB Cc1nc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)c2c3c(sc2n1)CCC3 3349827 DBNXKPRIHSGHDA-RYUDHWBXSA-N 375.563 4.085 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)s1)NC1CCN(Cc2ccccc2)CC1 3376786 SEKFTVAGHKUHIH-UHFFFAOYSA-N 390.936 4.145 0 40 GIAB CCOc1ncccc1C(=O)N(C1=N[C@H](C)CS1)c1ccc(Cl)cc1 3486620 FHLHPTRAYMJIHF-GFCCVEGCSA-N 375.881 4.272 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4sccc34)c2C)no1 3554994 NMRPTKRSIQXSAT-UHFFFAOYSA-N 384.486 4.370 0 40 GIAB O=C(CN1C(=O)C[C@H](c2ccco2)Sc2ccccc21)NC1CCCCC1 4162845 KPUXOYHCGKPDJX-LJQANCHMSA-N 384.501 4.299 0 40 GIAB CCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 4216106 SBQVBDGYELYCPH-UHFFFAOYSA-N 399.585 4.493 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2Cl)cc1 4285529 NCSLYOMFMMKOAN-UHFFFAOYSA-N 387.284 4.209 0 40 GIAB Cc1ccc(-n2c(SCC(=O)OC(C)(C)C)nc3ccccc3c2=O)cc1 4975267 RRPKLGKWMWKGBF-UHFFFAOYSA-N 382.485 4.128 0 40 GIAB CCOC(=O)c1c(NC(=O)C2=Cc3ccccc3OC2)sc2c1CC[C@@H](C)C2 5034337 BQAMAWCGJJKDEE-CYBMUJFWSA-N 397.496 4.464 0 40 GIAB Cn1ccnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 5184916 WANTZKMRIGJANQ-QGZVFWFLSA-N 381.526 4.392 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C)cc3)o2)cc1 5210209 YCVOAXDUGYTESK-CQSZACIVSA-N 381.457 4.367 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N2CCCCCC2)n1-c1ccccc1 5883760 PVJIARHWIVOZMP-UHFFFAOYSA-N 396.516 4.330 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)c1ccc2c(c1)CCC2 6082018 LCTBDYBMJDRNPZ-CQSZACIVSA-N 379.485 4.128 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cs2)c(C)c1 6680750 RUJOPEVDSKQSFD-UHFFFAOYSA-N 392.546 4.182 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C2CC2)c1 7042168 ZDGNDPBNYZAZKM-HNNXBMFYSA-N 393.512 4.468 0 40 GIAB CCN(C(=O)[C@@H](C)N(C)Cc1ccc2c(c1)OCO2)c1cccc2ccccc12 7664697 NZECDYNDJJSWHE-QGZVFWFLSA-N 390.483 4.442 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)NC[C@H](c1ccco1)N1CCCCC1 8156745 HLASIRSZLZBNGM-JOCHJYFZSA-N 391.515 4.331 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(/C=C2\N=C(c3ccccc3)OC2=O)cs1 8179124 NMDYUQBTARLWGW-PDGQHHTCSA-N 389.436 4.172 0 40 GIAB CCCn1nc(NC(=O)c2ccc(OC)cc2)c2cc3cc(OC)ccc3nc21 9411296 MPTAMCSVRBLZOE-UHFFFAOYSA-N 390.443 4.264 0 40 GIAB O=c1c2ccccc2nc(SC[C@H]2CCCO2)n1Cc1ccccc1Cl 11597250 MRBNCEULMWNYLU-OAHLLOKOSA-N 386.904 4.369 0 40 GIAB O=C(NCc1cc2ccccc2s1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 11661197 QYBOUDUZVDTKEX-QGZVFWFLSA-N 396.487 4.095 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)CCn1nc(C)cc1C)c1nc2cccnc2n1C(C)C 12114127 FNDVGPLGLLFKBA-MGPUTAFESA-N 396.539 4.119 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@@H](C)CCc3ccco3)CC2)nc2ccccc21 12116403 JATYBCJQLDKUKP-KRWDZBQOSA-N 394.519 4.003 0 40 GIAB Cc1ccccc1C1(O)CCN(C(=O)CSc2nccc3ccccc23)CC1 12148714 GVBCVKCLJRAKGF-UHFFFAOYSA-N 392.524 4.146 0 40 GIAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 12365836 HSQJPNPEKMMZCD-QUCCMNQESA-N 398.576 4.302 0 40 GIAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1cncc(Br)c1 12620289 OIZJCHOCUZNCOK-CYBMUJFWSA-N 383.698 4.464 0 40 GIAB C[C@H](Sc1ccccc1C(=O)O)C(=O)Nc1ccc(N2CCCCC2)cc1 12634104 KTAYTZRRGTVZML-HNNXBMFYSA-N 384.501 4.494 0 40 GIAB COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2)cc1 12655925 VEPIYZVOZQPXMX-JWGURIENSA-N 386.451 4.413 0 40 GIAB Cc1ccc(-c2cc(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)no2)cc1 12725605 SCHXSUQHCOBRQL-GOSISDBHSA-N 390.439 4.055 0 40 GIAB CCOc1ccccc1OCCC(=O)Nc1ccc(NC(C)=O)c(Cl)c1 12736606 SORLAFDAPKVVND-UHFFFAOYSA-N 376.840 4.105 0 40 GIAB CC(=O)c1c(C)nc(C)nc1S[C@H](C)C(=O)Nc1cc(Cl)ccc1C 12741125 UCEJMCKLBBPWRV-GFCCVEGCSA-N 377.897 4.377 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl 12781569 LJHPTAMZKXILCQ-VAWYXSNFSA-N 381.863 4.098 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)C[C@H](C)O1 12783926 ACLMNKVQTOTCDZ-GJZGRUSLSA-N 387.549 4.302 0 40 GIAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@H](C)c2ccccc2C)c1 12912351 NUBAKGSPSNOGEE-MRXNPFEDSA-N 380.517 4.118 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(-c2ccc(F)cc2)o1 12920166 XCRPMNMEHCYQRR-UHFFFAOYSA-N 386.810 4.416 0 40 GIAB O[C@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@@H]1c1ccccc1 12921369 UXDGSJYPNOOYCA-AVRDEDQJSA-N 383.488 4.275 0 40 GIAB Cc1ccc([C@H](C)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13942995 HSNIPJTVEKKERL-IERDGZPVSA-N 378.472 4.172 0 40 GIAB O=C(Cc1cccs1)N[C@H]1CCCc2c1cnn2Cc1cccc(Cl)c1 13992466 FTWCEPGVLALBFN-SFHVURJKSA-N 385.920 4.383 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)OCc1nnc(-c2ccccc2)o1 14401297 POYBMYLIXGTCMN-UHFFFAOYSA-N 375.384 4.068 0 40 GIAB Cc1cccc(OCCOC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1 14704480 XAQYYKUKIIVXBS-UHFFFAOYSA-N 375.639 4.168 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nnnn32)c(C)c1 15866236 OWTYXQJOAUMWKG-IAGOWNOFSA-N 384.281 4.199 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1 18193848 ODDFMYUJZXWQJI-OAHLLOKOSA-N 399.472 4.018 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N1CCC[C@H](c2cc3ncccc3cn2)C1 19499385 PHMACDUSMQPJLY-UWJYYQICSA-N 393.462 4.333 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(N3CCCC3=O)cc2)c1 19551305 VSQBFPFIFQQQKP-NRFANRHFSA-N 380.488 4.168 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 20037107 LJNGJCXPHLNJNY-BUBBNXEVSA-N 375.534 4.269 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 20144668 HWGOINNRGOMULD-SECBINFHSA-N 384.215 4.106 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)c(Cl)c1 20492597 CNPNAHZDJQRTRJ-SFHVURJKSA-N 391.851 4.321 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)Nc1nc(CN2CCc3ccccc3C2)cs1 21681442 KEUANLFAZHUFQK-INIZCTEOSA-N 393.512 4.107 0 40 GIAB CCSc1nnc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)s1 22740376 VTUGFKXGLKFRFO-JTQLQIEISA-N 376.532 4.318 0 40 GIAB CC(C)[C@@H]1C[C@@](CCN2CCN(C)CC2)(Cc2ccccc2Cl)CCO1 22935341 KYMXTLSYOMGHST-FCHUYYIVSA-N 378.988 4.341 0 40 GIAB COC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(Cl)c2)n1 23042582 WOJVBLBCWKMVGH-UHFFFAOYSA-N 386.860 4.431 0 40 GIAB O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2nc3ccccc3s2)CC1 23882190 SAFIRTUEHTTXHL-UHFFFAOYSA-N 397.569 4.195 0 40 GIAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)C1(C)C 25921129 LZEFDKPKQUCAEF-WIYYLYMNSA-N 397.515 4.118 0 40 GIAB CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 26895099 XVOWKWVSFLHRFU-RTBURBONSA-N 388.305 4.228 0 40 GIAB C[C@@H](NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCO2 27693359 WKRSXNXQZCAEOA-CQSZACIVSA-N 398.459 4.182 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1OCC 27916877 QEJYGBVMTHGYNE-UHFFFAOYSA-N 396.487 4.362 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1 29339269 AGKUVCXEPCJNMJ-PGFPPNSYSA-N 376.537 4.138 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCc2ccccc2COCc2ccccc2)c1 32925118 UHKBWUDSLJAJSU-UHFFFAOYSA-N 388.467 4.292 0 40 GIAB Cc1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33271972 YOHFLGUVIFWKDU-UHFFFAOYSA-N 392.480 4.361 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc3[nH]c(C(F)(F)F)nc3c2)cc1OC 36354429 SSQMEXKRPUQLAY-UHFFFAOYSA-N 393.365 4.170 0 40 GIAB CCc1ccc(C(=O)CCNc2ccc(C(=O)OCCN(CC)CC)cc2)cc1 36646389 SLEQLTQYHVJNPK-UHFFFAOYSA-N 396.531 4.433 0 40 GIAB Oc1nc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12 37178545 MWOKRGPTVKBZNH-QGZVFWFLSA-N 397.862 4.097 0 40 GIAB COc1ccc(F)cc1-c1csc(NC(=O)[C@]2(C)CC2(Cl)Cl)n1 40111328 IPXDYCKONILJJC-AWEZNQCLSA-N 375.252 4.480 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccc3ncccc23)cs1 40129431 ARKBUVWUQPOHGE-UHFFFAOYSA-N 392.440 4.026 0 40 GIAB O=c1[nH]c(N2CCc3ccccc3C2)nc2nccc(/C=C/c3ccc(F)cc3)c12 40388523 MKYRJAHIYSELOA-VMPITWQZSA-N 398.441 4.190 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)NCc2cccs2)CC1 44227590 JMHUKVLWUIKENQ-UHFFFAOYSA-N 395.887 4.101 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2C)cc1Cl 51317802 BLBVHPJFXGPXQL-UHFFFAOYSA-N 375.259 4.121 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)N[C@H]1CCOc2c(Cl)cccc21 56503429 GMAKFSQYJGTEGE-FQEVSTJZSA-N 399.922 4.127 0 40 GIAB CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccccc1N1CCCCCC1 57932309 YTTBGVYCKRKWHF-HXUWFJFHSA-N 383.540 4.500 0 40 GIAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)Nc1ccc(F)cc1 59109433 UXBPHMXXFZPZAK-UHFFFAOYSA-N 378.325 4.473 0 40 GIAB CCCCC(F)(F)[C@]1(O)CC[C@@H]2[C@H](CC(=O)[C@H]2CCCCCCC(=O)O)O1 71757976 WGFOBBZOWHGYQH-PYWIUJKZSA-N 390.467 4.310 0 40 GIAB biogenic CSc1nc(C)cc(NCCCCCCNc2cc(C)nc(SC)n2)n1 71775401 KJXKRMISZXBTLC-UHFFFAOYSA-N 392.598 4.412 0 40 GIAB O=C(Cc1cccc(Br)c1)NCCSCc1ccccc1F 72063976 GGSKYARYIPSKML-UHFFFAOYSA-N 382.298 4.180 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCN(C3CCCCC3)C2)c(OC)c1 72312740 PALRWKDXEPKPEB-LAUBAEHRSA-N 386.536 4.022 0 40 GIAB COc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4coc(C)n4)C3)n2)c1 72350451 GTSKXWZUKCSKLU-QGZVFWFLSA-N 377.444 4.073 0 40 GIAB Cc1nc(Cn2nnc3ccccc32)cc(N[C@@H](C)CCc2ccc(F)cc2)n1 72373295 PLYBMMUBWBVGGQ-HNNXBMFYSA-N 390.466 4.150 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@@H]2CCCCN2C(=O)CCc2ccccc2)n1 72376902 VHNRDVKGGLIJFP-NRFANRHFSA-N 386.499 4.412 0 40 GIAB CCS[C@@H](C)c1noc(CN(C)CC(=O)Nc2ccc(C(C)C)cc2)n1 89274810 GRWZIYGSBLHNAH-AWEZNQCLSA-N 376.526 4.078 0 40 GIAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4ccccc4)c32)cc(OC)c1O 95476592 NAAOGFKWPJAVSX-LJQANCHMSA-N 397.456 4.019 0 40 GIAB COCCn1ccc2c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)cccc21 96232058 QUCSOMBEIJOQDY-NRFANRHFSA-N 390.487 4.291 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ccc(CN2CCCC[C@@H]2C)cc1)c1cccs1 106113897 MKRGJHJYJFYREU-OXJNMPFZSA-N 399.560 4.329 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 107588315 VOEXWYFVAAYWHE-CQSZACIVSA-N 394.924 4.286 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222426140 VSSRBNYZMZSEIO-LJQANCHMSA-N 394.559 4.388 0 40 GIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)Cc1ccc(F)cc1 223093517 XBEYKBXCUPLLSR-UHFFFAOYSA-N 381.451 4.374 0 40 GIAB CCCC[C@H](CC)CNC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224312384 BROKJXCUUYGIJY-AZUAARDMSA-N 396.597 4.181 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 224994733 BFXLOOLDHLCGQI-UXHICEINSA-N 380.532 4.260 0 40 GIAB CCCCc1ccc(NC(=S)N2CCN(Cc3cccc(O)c3)CC2)cc1 225220525 KUFIYKWFKHRFAL-UHFFFAOYSA-N 383.561 4.249 0 40 GIAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225454080 IRZRSUMSMPEWQS-LJQANCHMSA-N 398.572 4.170 0 40 GIAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225454871 PVRKYQBQAXIPTB-LJQANCHMSA-N 398.572 4.419 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC(C)C)cc1 225531091 OWRNCAAOMZCMEP-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB CC(C)Oc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)cc1 225652812 RVSDOYHGILCEQR-UHFFFAOYSA-N 397.544 4.083 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)C2CCCCC2)c1 226351792 IHQHBABPRZWMJJ-UHFFFAOYSA-N 386.473 4.347 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(C(=O)O)o3)ccc2C)c1 226355695 ZMQUQMDWVZJSQQ-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Br)cc2N)cc1 226358682 KSUOCYUJTWAXBO-UHFFFAOYSA-N 377.282 4.346 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)c1 408707374 JPOUTBZGIGHURK-IBGZPJMESA-N 391.515 4.223 0 40 GIAB COc1cc(Br)c(-c2nc(O)c3c(C)c(C)sc3n2)cc1OC 408735776 XKTOPCRWYJOSPY-UHFFFAOYSA-N 395.278 4.460 0 40 GIAB Cn1nc(C2CC2)nc1Cn1cc(Br)c(-c2ccc(Cl)cc2)n1 578443172 YWHPOQBEILHAEM-UHFFFAOYSA-N 392.688 4.020 0 40 GIAB CC(C)C[C@@H]1CCN(C(=O)c2cccc(C(=O)N3CC[C@@H](CC(C)C)C3)c2N)C1 611733846 PXNFYAQZKDNTLI-OALUTQOASA-N 399.579 4.285 0 40 GIAB COc1cc(NC(=O)N2CC(Cc3ccccc3Br)C2)ccc1F 626525599 UPOWSWWSDMBDFE-UHFFFAOYSA-N 393.256 4.303 0 40 GIAB C[C@H]1CN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC2(CCCCC2)O1 656192304 OEWBMJOQCYDZAW-HNNXBMFYSA-N 386.517 4.432 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)c1 1615120192 IZAORJGWJSVLMT-XMMPIXPASA-N 396.506 4.231 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c1 1615132006 VQBFNNPFWDYMFV-XMMPIXPASA-N 396.506 4.231 0 40 GIAB Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCC2CCCC2)n1 2332241388 OWKZCRWOTCJROE-ZCNNSNEGSA-N 380.536 4.003 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1049569 MRGKJCXNPAQRCF-SFHVURJKSA-N 384.495 4.374 0 40 GIAB COc1ccc(Oc2c(Br)cnn(-c3ccc(C)cc3)c2=O)cc1 1398177 LWAGHCYADNPQJD-UHFFFAOYSA-N 387.233 4.104 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 1439291 YBVXZXSKYRQSCK-NSHDSACASA-N 382.769 4.350 0 40 GIAB O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(OC(F)F)cc1 1779559 CRBXIUGHZFCTRA-UHFFFAOYSA-N 376.384 4.237 0 40 GIAB CCCOc1c(Br)cc(C(=O)NCc2ccccc2)cc1OC 2140785 GEULKHOGCLHLDQ-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB O=C(NC(=O)c1cc(C(F)(F)F)cc(Cl)n1)Nc1ccc(Cl)cc1 2157593 KAHKNNYFBJSVAY-UHFFFAOYSA-N 378.137 4.369 0 40 GIAB Cc1ccccc1NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O 2255339 CUHXVZSZKTUJSX-UHFFFAOYSA-N 383.451 4.401 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccccc1OC 2397581 FZIYLEQSERJWHG-FNZWTVRRSA-N 377.421 4.172 0 40 GIAB COc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1 2737156 XWJDONBPJXAGHY-UHFFFAOYSA-N 386.517 4.086 0 40 GIAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(C(C)(C)C)cc3)cc12 3911846 NYGIQESEKJEUTL-UHFFFAOYSA-N 376.500 4.415 0 40 GIAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccc(Cl)c1 4492039 AGCJZPRQZRFQRH-UHFFFAOYSA-N 397.891 4.147 0 40 GIAB CCOC(=O)c1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2ccccc12 4615638 RUBBJOBSMSYHQU-UHFFFAOYSA-N 392.436 4.381 0 40 GIAB N=c1sc(Cc2ccc(Cl)cc2Cl)nn1CC(=O)c1ccccc1 4672672 XMPLSIHCAJXNOK-UHFFFAOYSA-N 378.284 4.205 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)SC(=S)N(C)C)n2)cc1 5205780 UQZBLMAYQITOPU-LLVKDONJSA-N 379.576 4.279 0 40 GIAB CCC(CC)NC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1 5269793 XPTRBRMIKUTZHY-UHFFFAOYSA-N 385.464 4.106 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)cc1 5452057 KHUPRAVKZLKZGU-HZPDHXFCSA-N 376.456 4.160 0 40 GIAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)C(F)(F)F)c2ccccc21 6175760 YJKGUSSLSPZVCL-ACJLOTCBSA-N 376.378 4.468 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 6625953 QEXGDZAQFBLCMU-JOCHJYFZSA-N 388.467 4.065 0 40 GIAB Cn1c(NC(=O)c2ccccc2)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 6804514 HGUMFKMWUVKSQB-UHFFFAOYSA-N 398.418 4.187 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccncc2)n(C)c1=S 7100699 FMBHKERNXGMTJD-UHFFFAOYSA-N 394.331 4.409 0 40 GIAB C[C@@]1(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)CC1(Cl)Cl 7784160 IZDBGFWRZPNUSX-SFHVURJKSA-N 378.255 4.419 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)cccc3C)C(=O)[C@@H]2C1 8472650 LROCWPOEHKKSKV-IEBWSBKVSA-N 388.467 4.401 0 40 GIAB Cc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)cc1 8477326 NOYJQWRFPSPCCG-SFQUDFHCSA-N 396.468 4.144 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1C 8571637 NYSBBBJLWFRPRL-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CC(C)c1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)o1 8728957 FEKCUHAHFBAXBF-MRXNPFEDSA-N 391.493 4.392 0 40 GIAB CCn1c(SCc2nc(N)c3c(C)c(C)sc3n2)nnc1-c1ccccc1 8747369 FQFJMNOLKLFDHR-UHFFFAOYSA-N 396.545 4.461 0 40 GIAB C[C@H]1CCc2nc3sc(C(=O)Nc4ccc(N(C)C)cc4)c(N)c3cc2C1 8783635 OWHNTSYJKPJGJA-LBPRGKRZSA-N 380.517 4.322 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(C)ccc3C)ccc21 8840765 XCHNAJXVULVVRV-UHFFFAOYSA-N 386.517 4.184 0 40 GIAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc12 10253662 OXNNHDKPHOFSBT-UHFFFAOYSA-N 383.469 4.283 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(Br)cc1 10903083 IQOMWAJRVREHIG-UHFFFAOYSA-N 398.304 4.241 0 40 GIAB Cc1ccc(-c2n[nH]cc2[C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)o1 11036188 ZEAKXNCTHLNQKD-MRXNPFEDSA-N 376.338 4.107 0 40 GIAB COc1ccccc1CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1 12183176 MHHQXSFRDJQCPA-HXUWFJFHSA-N 393.462 4.146 0 40 GIAB CC1=C(C(=O)N(C)C)[C@H](c2cccs2)NC(=S)N1c1cc(C)ccc1C 12554011 XPSSHUFEHMJGNN-SFHVURJKSA-N 385.558 4.163 0 40 GIAB COc1ccc(C)cc1NC(=O)CN1CCc2cc(-c3csc(C)n3)ccc21 12608415 YZSBQHPTGSUAEC-UHFFFAOYSA-N 393.512 4.437 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)COc3ccc(C)c(C)c3)cc2)cs1 12621027 JWDUDMSURTYOKP-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB COc1ccc(CNC(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1OC 12727873 YODMWDLDEIIGQB-UHFFFAOYSA-N 387.505 4.009 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)COc1c(Cl)cccc1Cl 12794186 SBFBEEIHFHAFCQ-UHFFFAOYSA-N 394.254 4.138 0 40 GIAB CCOc1cc2c(cc1NC(=O)Cc1coc3cc(OC)ccc13)O[C@H](C)C2 12806600 FWWSKNJLRRDRMM-CYBMUJFWSA-N 381.428 4.345 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 12810410 JYZWEIVGBVVSNB-UHFFFAOYSA-N 389.430 4.325 0 40 GIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1coc(-c2ccc(F)cc2)n1 12914095 WDTDMFFIOFJTCF-AWEZNQCLSA-N 388.464 4.077 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 13298272 KXGVEGMKQFWNSR-LXLVVJOTSA-N 392.580 4.478 0 40 GIAB O=C(CCn1ccc2ccc(F)cc21)Nc1ccccc1C(=O)N1CCCC1 13733086 PIWGQEOEFUCKAT-UHFFFAOYSA-N 379.435 4.045 0 40 GIAB COc1ccc(CN(Cc2ccc3ccccc3n2)C[C@H]2CCCO2)cc1OC 13994188 XGTYEMZNONMBFD-OAQYLSRUSA-N 392.499 4.433 0 40 GIAB COc1ccc([C@H](NC(=O)CN[C@H](C)c2cccs2)c2ccccc2)cc1 14124200 NJRKIGIZDVTOMY-OPAMFIHVSA-N 380.513 4.313 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c12 14196809 POFWDVALOLTRHY-UHFFFAOYSA-N 378.476 4.410 0 40 GIAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1cccc(Br)c1 14206152 MJJKPLLFQDLRIV-INIZCTEOSA-N 381.314 4.109 0 40 GIAB Cc1ccc(OCCNC(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)c(C)c1 14231681 NLUXAWLDEPJXSJ-AYHJJNSGSA-N 391.602 4.411 0 40 GIAB O=S(=O)(Nc1cccc(Cn2cccn2)c1)c1cc(Cl)ccc1Cl 14232453 BARKRLMCRAFXFW-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2ccc(C)cc2C)c1 15312839 UQPHBKMYSUFICB-QFIPXVFZSA-N 396.531 4.116 0 40 GIAB CN(C(=O)Cn1c(CN2CCCCCC2)nc2ccccc21)c1ccccc1 15831910 HZPHGPTVZVESFK-UHFFFAOYSA-N 376.504 4.075 0 40 GIAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1 18209853 BDBQDRWVUVQCIA-LSDHHAIUSA-N 396.413 4.080 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cc(C2CCN(Cc3ccccc3)CC2)no1 19371876 PSFWPOFPSBKHHD-UHFFFAOYSA-N 393.462 4.123 0 40 GIAB Cc1noc(-c2cnn(C)c2[C@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19558713 IZXJQILCIQQSDX-LJQANCHMSA-N 396.466 4.127 0 40 GIAB C[C@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1ccc(F)c(F)c1 19575469 CTBLVADERMBVDW-SNVBAGLBSA-N 383.320 4.152 0 40 GIAB COC(C)(C)C(=O)N1CCC(c2cc(Cc3ccccc3F)cc(C)n2)CC1 19691713 SLWOCOCROVPZTD-UHFFFAOYSA-N 384.495 4.251 0 40 GIAB O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c2c1CN(C1CCCCC1)CN2 20567657 ZMAWUJQKMKUIET-UHFFFAOYSA-N 376.913 4.066 0 40 GIAB O=C(Cn1ccc2ccc(Br)cc21)N1CCO[C@@H](c2ccccc2)C1 20744766 LQQJQENXBZECBN-LJQANCHMSA-N 399.288 4.004 0 40 GIAB Fc1ccc(OCCSc2nc(COc3ccc(Cl)cc3)n[nH]2)cc1 21232636 BOZSVXJSHKQMQP-UHFFFAOYSA-N 379.844 4.347 0 40 GIAB CCn1ncc2c(C(=O)Nc3ccc(Cl)cn3)cc(-c3ccccc3)nc21 21441692 FIYAYXYYSZNONZ-UHFFFAOYSA-N 377.835 4.419 0 40 GIAB CCN1CCC[C@H]1CN(Cc1cccnc1)CC(C)(C)CN1CCC(C)CC1 22931868 YWZJIGGEJJWWQJ-QHCPKHFHSA-N 386.628 4.126 0 40 GIAB Cc1cccc2nc(CN3CCc4sccc4[C@H]3c3cccs3)cc(=O)n12 23864527 LRXVDWBBPILUEP-NRFANRHFSA-N 393.537 4.274 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 23875911 XPXUEFDNKONZME-LLVKDONJSA-N 390.900 4.022 0 40 GIAB Cc1cc(=O)c(C(=O)Nc2ccc3c4c(cccc24)CC3)nn1-c1ccccc1F 24871703 RHRXNSFKVQCZQO-UHFFFAOYSA-N 399.425 4.184 0 40 GIAB COc1ccc(NC(=O)[C@H](NCCCN2CCC(C)CC2)c2ccccc2)cc1 25210908 BOTGNHPHVCCKGW-HSZRJFAPSA-N 395.547 4.087 0 40 GIAB CCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OCC)c(C)c1 27993855 JDFDKJCUGCUQEB-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB O=C(NCCOc1ccccc1)[C@@H](c1ccccc1)c1cc(Cl)ccc1O 30836534 KZUCVUGDQADZAW-NRFANRHFSA-N 381.859 4.373 0 40 GIAB Cc1nc2cc(NC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)ccc2o1 32451764 LKDKHWSQLGVYQW-UHFFFAOYSA-N 378.428 4.358 0 40 GIAB COc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCCCC2)cc1 36345094 SSHDGSVLXLZUPS-HSZRJFAPSA-N 391.515 4.167 0 40 GIAB CC1(C)C[C@H]([C@@H](CCNC(=O)[C@]2(C)CCCO2)c2ccc(F)cc2)CCO1 36719419 IDOIPAWMUBQQKH-LZNRXBQRSA-N 377.500 4.190 0 40 GIAB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 38411499 LNQFXEKUXJUUMN-QTLDOONUSA-N 376.537 4.138 0 40 GIAB O=C(Nc1ccccc1CN1CCCC1)c1ccc(Cl)c(N2CCCC2=O)c1 40090886 HNLHLEXVJRHZJV-UHFFFAOYSA-N 397.906 4.315 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N(C)[C@@H]1CCCc2ccccc21 40103793 SHYFGPPZOKWJFI-HSZRJFAPSA-N 392.547 4.288 0 40 GIAB O=C(NCc1ccccc1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 40138934 UCOLWYJWPHQZCU-OAQYLSRUSA-N 388.446 4.416 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44874749 FHKIFOVQNFPXDI-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB CCOc1ccc(CNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 44912616 XQMSDTORDXYSNO-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB COc1c(Br)cc(Br)cc1C(=O)N1CCCC[C@@H]1C 59843525 MNDKIRWNAZEESE-VIFPVBQESA-N 391.103 4.235 0 40 GIAB Cc1cccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccccc2)CC3=O)c1C 64959087 YLTMPDWJQXSEOZ-KRWDZBQOSA-N 386.451 4.157 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCc1ccnc(Cl)c1 65585138 DBAVXYSGGGORAM-UHFFFAOYSA-N 380.206 4.379 0 40 GIAB O=c1c2ccccc2nc(SCc2ccccc2F)n1Cc1ccccn1 67259355 XTBJSYZBCRPRLP-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)C1=NO[C@H](c2ccccc2)C1 71817054 NWYQYXUVLVHQDG-IBGZPJMESA-N 377.375 4.469 0 40 GIAB CCCCN1CCC[C@@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216467 VSNSVOSKRVVHBQ-LJQANCHMSA-N 388.556 4.076 0 40 GIAB CCN(CCC(=O)Nc1cc(Cl)ccc1OC)C[C@H](O)c1ccc(C)cc1 72304968 WCHMADIPWOELLU-IBGZPJMESA-N 390.911 4.041 0 40 GIAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(OC(F)F)cc1 84622373 RHCTULOSZMYNKT-DOMZBBRYSA-N 386.439 4.015 0 40 GIAB CCN(C(=O)CCc1nc(-c2ccc(C)c(F)c2)no1)[C@@H](C)c1cccc(O)c1 84760692 YDGWRBFRBNBPIS-HNNXBMFYSA-N 397.450 4.432 0 40 GIAB CCOC(=O)c1sc(NC(=O)[C@H]2SCCc3sccc32)nc1C(C)C 89984817 AIVMBBOJYQFGOL-ZDUSSCGKSA-N 396.559 4.474 0 40 GIAB Cc1cccc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)c1 95481915 KFBUXAZBANCHIH-UHFFFAOYSA-N 394.456 4.383 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 103032066 NCOWYKHETBVKAR-WOCWXWTJSA-N 392.565 4.164 0 40 GIAB COc1cccc(OCCNC(=O)c2cccc(OCc3ccccc3)c2)c1 105884103 TUELRSUCEVWYMB-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 219304147 OTASGUIQWJJXCR-HNNXBMFYSA-N 399.878 4.399 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 222457870 AMRVYMRIOLCUAN-NRFANRHFSA-N 396.531 4.014 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3Cc3ccncc3)N21 222686044 UIXMXUABUPZMET-DUXKGJEZSA-N 389.528 4.306 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 222974476 DAQDIJRFGIBBIX-IBGZPJMESA-N 393.487 4.478 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCC1(c2ccccc2)CCOCC1 223765562 VNHHYBRXRNDURO-QFIPXVFZSA-N 381.516 4.325 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)c(C)c1 224188357 ISGGXZXONXMJSJ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 224537866 XAVPPSRGECYBPG-UHFFFAOYSA-N 386.495 4.403 0 40 GIAB COc1ccc(CSCC(=O)NCc2ccccc2CN2CCCCC2)cc1 224807486 YLFRKJDMSCATNA-UHFFFAOYSA-N 398.572 4.231 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CSCc3ccc(Cl)cc3)ccc21 225021484 AFBPGZWEAFWFDR-UHFFFAOYSA-N 378.906 4.125 0 40 GIAB CCOc1ccc(C(=O)NCCCN(CC)c2ccc(C)cc2)cc1OCC 225067183 BWXPPJPOUUOOEK-UHFFFAOYSA-N 384.520 4.439 0 40 GIAB C[C@@H](NC(=O)c1snnc1-c1ccc(Br)cc1)c1ccccc1 225782503 QUMCNAWTTOOKFP-LLVKDONJSA-N 388.290 4.459 0 40 GIAB COc1cc(C)ccc1CN1CCO[C@@H](c2cncc(-c3ccccc3F)n2)C1 257209776 BRVZUCGQTJLHGP-HSZRJFAPSA-N 393.462 4.173 0 40 GIAB COc1cc(C)ccc1CN1CCC(c2cccc(Nc3cnccn3)n2)CC1 257249146 JGZVHZOXEXPWHG-UHFFFAOYSA-N 389.503 4.312 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257274901 NNDRWLROCZZLKF-GOSISDBHSA-N 394.446 4.190 0 40 GIAB Cc1ncc(CN2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccccc2)s1 257344437 ZXEUGTIESHQSBM-IFMALSPDSA-N 383.561 4.387 0 40 GIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)o1 409153689 DSXUQFYSIWCZQC-MRXNPFEDSA-N 397.500 4.235 0 40 GIAB O=C(c1cc2ccccc2c(O)n1)N1CCC(c2nc3c(s2)CCCC3)CC1 568079884 DJISSOTZUPHPJD-UHFFFAOYSA-N 393.512 4.296 0 40 GIAB Cc1cccc(-n2nc3cc(Br)c(N)c(Br)c3n2)c1C 575415065 NMCKAYBYOKRBIX-UHFFFAOYSA-N 396.086 4.145 0 40 GIAB O=C(N1CCC[C@H](Oc2ncc(F)cn2)C1)N(c1ccccc1)c1ccccc1 575611959 HKUSCSWKZYACSK-FQEVSTJZSA-N 392.434 4.417 0 40 GIAB Cc1cc(C)cc(OC[C@@]2(O)CN([C@H]3CC[C@H](C(C)(C)C)CC3)CC[C@@H]2O)c1 585287541 ODXQVZRJZORXSZ-QDNNMPSSSA-N 389.580 4.085 0 40 GIAB COCCN(C(=O)c1cccc(C(F)F)c1F)[C@H]1CCCc2cccnc21 606445058 QEVYEGNKNAXFQV-INIZCTEOSA-N 378.394 4.325 0 40 GIAB O=C(N[C@H]1CCc2c1ccc(Cl)c2Cl)N[C@@H]1CCO[C@H]1c1ccncc1 623610538 WWOOHOVLKFGLLF-JZXOWHBKSA-N 392.286 4.205 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615123787 VIKJRXBRDNMHIA-QHCPKHFHSA-N 382.479 4.498 0 40 GIAB CCOC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1-c1ccccc1C(=O)O 1616042056 AKKDDZHCFQEIIB-SJPCQFCGSA-N 379.456 4.224 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3ccnc(Nc4nccs4)n3)C2)cc1 2037834762 KYFBOWQNIWOHKF-MRXNPFEDSA-N 381.505 4.065 0 40 GIAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O 848433 HJPSUVMEIIHIJF-UHFFFAOYSA-N 393.402 4.288 0 40 GIAB Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(C)cc2c1 881313 DLJOALZTOPNZNP-UHFFFAOYSA-N 380.469 4.354 0 40 GIAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCC(C)CC3)n12 929723 WTTZODMNVRQCIT-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB COc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc2c1 939367 VTAJYEQQKUXHRF-UHFFFAOYSA-N 381.453 4.298 0 40 GIAB Cc1ccc(C[C@H](C(=O)O)[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 1080306 OYVULLCLSGTBMB-GUYCJALGSA-N 395.377 4.412 0 40 GIAB Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCC(C)CC2)cc1 1330600 DMYSGPNXOWSMGP-JOCHJYFZSA-N 375.520 4.046 0 40 GIAB CCOC(=O)c1cnc(SC)nc1Nc1ccc(C(=O)c2ccccc2)cc1 1407772 KYKWLPXNCODGKH-UHFFFAOYSA-N 393.468 4.350 0 40 GIAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1 2295421 NLFHRZZXDNNIBB-UHFFFAOYSA-N 393.450 4.086 0 40 GIAB O=S(=O)(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(Cl)cc1 2803751 DEVGFOPUVNNSHR-UHFFFAOYSA-N 398.271 4.027 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)cc1Cl 3216327 UKBKWXSBJBUNJA-GFCCVEGCSA-N 378.255 4.057 0 40 GIAB CCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 5002911 RUCSLFLTORKMGM-OAQYLSRUSA-N 394.471 4.237 0 40 GIAB O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2 5136230 KMCVSJGPSQIISK-UHFFFAOYSA-N 394.402 4.029 0 40 GIAB Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1cccnc1)N1N=CNC1=N2 5516241 ZMMSQOPCDJDHAT-YADHBBJMSA-N 397.413 4.025 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 6141911 XOSFHMCAXMAWQJ-UHFFFAOYSA-N 392.843 4.004 0 40 GIAB Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1 6314999 HJIXQZIYUSYFJA-ZHACJKMWSA-N 377.835 4.362 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)cccc1Cl 6474771 YAYXFISUPSHPAZ-UHFFFAOYSA-N 394.833 4.475 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1NC(C)=O 6589263 DGAAQCIUJRJOQW-UHFFFAOYSA-N 396.468 4.121 0 40 GIAB C[C@]1(c2ccccc2Cl)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 6625740 JUPZALRQBYSRHG-QGZVFWFLSA-N 382.769 4.326 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 7077910 ZRVBMLSPVFNGKF-MFVBVHDHSA-N 385.441 4.325 0 40 GIAB Cc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c(C)n1Cc1ccccc1 7575087 AKGLRIFSKMHELO-GOSISDBHSA-N 390.483 4.187 0 40 GIAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccccc1 7603548 KHWKJLBJDYZTEF-WQRHYEAKSA-N 398.440 4.183 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccc2c(c1)OCO2 7650985 XDSIVZIRYMVALP-UHFFFAOYSA-N 386.831 4.307 0 40 GIAB O=C(NCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1 7738370 HXMQSQAKFGDDFW-LDADJPATSA-N 397.434 4.149 0 40 GIAB Cc1cccc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1C 7928821 HYCIGRZARJLKHN-CQSZACIVSA-N 388.261 4.024 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 8310330 YIQHOASRZMPPAH-HXUWFJFHSA-N 380.488 4.240 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1ccc(C(C)(C)C)cc1 8349439 IKXQYPHWZKJYHX-QGZVFWFLSA-N 392.503 4.163 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2C(F)(F)F)c(OC)c1OC 8485309 XQQCNODYPRPXHH-UHFFFAOYSA-N 383.366 4.003 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCCC2=O)cc1 8848548 HVORFQDCJVPJKT-UHFFFAOYSA-N 377.271 4.046 0 40 GIAB C[C@@H](Oc1ccccc1-c1ccccc1)C(=O)N(C)Cc1n[nH]c2c1CCCC2 12147479 TWJUHNIKLTZEMH-QGZVFWFLSA-N 389.499 4.381 0 40 GIAB Cc1cc(-c2cnc(N3CCN(C4CCCC4)CC3)nc2-c2ccoc2C)on1 12251525 JFJIIQXGBQQOKP-UHFFFAOYSA-N 393.491 4.073 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H](C)Cc1c[nH]c2ccccc12)CC3 12296689 SSBWTIGHLWFFCQ-HNNXBMFYSA-N 387.483 4.421 0 40 GIAB biogenic OC1(c2cccnc2)CCN(Cc2cccc(OCc3ccc(F)cc3)c2)CC1 12363665 PQGNGBGSNAUJHT-UHFFFAOYSA-N 392.474 4.283 0 40 GIAB Cc1cccc(OCCCn2c(CNC(=O)c3ccco3)nc3ccccc32)c1 12627849 OQGFLJCKGBVKKV-UHFFFAOYSA-N 389.455 4.337 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1Cl 12737229 SWTDINOCDZWXQS-UHFFFAOYSA-N 397.818 4.396 0 40 GIAB COc1ccc(-c2nc(C(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1OC 12766000 VRBXAINMPWWBKD-ZDUSSCGKSA-N 380.469 4.419 0 40 GIAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 12905661 NHKPGOBXPJPPBA-SFHVURJKSA-N 389.517 4.155 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)c1cc2ccc(OC)cc2nc1C 12923873 NNMHXYFQUVHGQZ-UHFFFAOYSA-N 391.515 4.324 0 40 GIAB O=C(COc1ccc(Br)cc1F)Nc1cccc2ncccc12 15979447 VAOJGUJVXXCKGT-UHFFFAOYSA-N 375.197 4.154 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(C)cc2C)cc1OCC 16083708 FLYPJZCXNVXHIP-MRXNPFEDSA-N 377.506 4.140 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16741857 NOOPSSXSXNSZOI-DYESRHJHSA-N 389.451 4.134 0 40 GIAB Cc1cc(Cc2ccc(F)cc2)cc(C2CCN(Cc3cnn(C)c3)CC2)n1 19691624 AFUHRRLNJZQUPY-UHFFFAOYSA-N 378.495 4.233 0 40 GIAB O=C(O)c1c(Cl)c(C2CC2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 20615869 GXUUOMRQIDBEAL-UHFFFAOYSA-N 396.756 4.403 0 40 GIAB CCC[C@@](O)(c1ccc(OCC)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20756594 QLTPDCKWJYRDBA-BJKOFHAPSA-N 383.532 4.189 0 40 GIAB O[C@](c1ccccc1)(c1ccc(F)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20792783 NAOLDPFPKNQJJY-LOSJGSFVSA-N 391.486 4.178 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CSCc2cccc(Cl)c2)cc1OC 22523545 SMOFKCUYIBUIAT-CYBMUJFWSA-N 379.909 4.468 0 40 GIAB COc1ccc(Oc2cc(NC(=O)[C@@H]3Cc4ccccc4O3)ccc2OC)cc1 22983761 RVBIDATZJQCDEN-QFIPXVFZSA-N 391.423 4.438 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1C 23126456 XNUNNEXJDLRGHP-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21NC[C@H](c2cccs2)c2c1[nH]c1ccccc21 23486657 WZQNJUZWBFAWPF-IQMFZBJNSA-N 385.492 4.469 0 40 GIAB O=C(c1cc(-c2cccc(Cl)c2)[nH]n1)N1CCO[C@H](c2ccc(F)cc2)C1 25109314 IKVDORXCKRTALJ-IBGZPJMESA-N 385.826 4.083 0 40 GIAB Cc1csc(CNC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)n1 25324723 ICDFKCLLYSXPCU-UHFFFAOYSA-N 398.875 4.481 0 40 GIAB COc1ccc(OC)c(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)c1 27977184 TTWUVSPZHWFJGO-UHFFFAOYSA-N 379.460 4.078 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)cc1C 27989225 DKFLBNPPFWRFTL-HXUWFJFHSA-N 386.561 4.477 0 40 GIAB O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cccc(Cl)c1Cl 30175704 AJPAFLJALIUIKM-HNNXBMFYSA-N 379.243 4.363 0 40 GIAB CC(C)(C)c1cc(NC(=O)[C@H]2Cc3ccccc3O2)n(Cc2ccccc2)n1 32753663 QWIWWMCHKWZZJK-LJQANCHMSA-N 375.472 4.171 0 40 GIAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)c3ccccc3C)nc2c1 33067975 YPBKHSUZFHADLK-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB CCc1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088642 GSCWDLKKGYEPOE-UHFFFAOYSA-N 392.480 4.307 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)N[C@H](C)c2ccccc2C)c(OC)c1 34863370 BEYUVOVOQMVXOX-DYESRHJHSA-N 382.504 4.027 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(SC)cc3)C2=O)o1 34868594 GWHDFENSFAPFOK-OQLLNIDSSA-N 389.454 4.025 0 40 GIAB Cc1ccc(Cl)cc1-n1ncc2c(NCc3cccc4c3OCO4)ncnc21 39398386 CDEVTRRDGTXMSO-UHFFFAOYSA-N 393.834 4.118 0 40 GIAB Cc1ccc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)c(Br)c1 39994090 QBUBBKOWEBBZFX-UHFFFAOYSA-N 378.314 4.408 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CCc3nc(Cc4ccccc4)no3)n2)o1 40129625 WPBNWXOZMXPIBE-UHFFFAOYSA-N 394.456 4.257 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)c1cncc(Br)c1)c1nc2ccccc2[nH]1 40146166 SJKDNRGRUKLXLO-BDJLRTHQSA-N 387.281 4.238 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)c(F)c2)c(OC)c1 40287911 JRBIRJHHZMBKEV-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB Cc1cc(CN2CCC(CNC(=O)CSCc3ccccc3)CC2)c(C)o1 43972658 VURQZCZWXONRIQ-UHFFFAOYSA-N 386.561 4.158 0 40 GIAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@H](c2cccs2)CC(O)=N3)c1 44920024 KXZWBXRQUQHWBZ-LBPRGKRZSA-N 398.440 4.378 0 40 GIAB COc1cc(C(=O)Nc2cccnc2N2CCCC2)cc(Cl)c1OC(C)C 47225778 XQDJMPBCMFWHMK-UHFFFAOYSA-N 389.883 4.383 0 40 GIAB CCOC(=O)c1cccnc1Oc1ccc(-c2nnc3n2CCCCC3)cc1 48314493 XVLSJHIABJVXLR-UHFFFAOYSA-N 378.432 4.036 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1 49590056 IAPREJTWRFEHFS-SFHVURJKSA-N 386.293 4.381 0 40 GIAB Cc1cc(NC(=O)Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)no1 55157840 HBNYNYRSEACQJA-UHFFFAOYSA-N 375.384 4.163 0 40 GIAB Cc1ccc(C)n1-c1nc(CC(=O)N2CCC(Oc3ccccc3)CC2)cs1 55976522 AGDOVOJLCZCBRA-UHFFFAOYSA-N 395.528 4.163 0 40 GIAB O=C(CCc1ccc(F)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 60915825 DKEJNGMYGKEKBH-UHFFFAOYSA-N 390.458 4.370 0 40 GIAB O=C1C[C@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1 61717490 HDHQBKZUKQBUDK-CQSZACIVSA-N 383.400 4.432 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cc(O)c(OCc3cccc(Cl)c3)cn2)c1 61719437 DZPLHQRJHXSDSY-UHFFFAOYSA-N 396.830 4.475 0 40 GIAB Cc1nc(NCc2cccnc2OCC(F)(F)F)c2c3c(sc2n1)CCC3 65626420 CUPMJWPPZFSAHK-UHFFFAOYSA-N 394.422 4.437 0 40 GIAB C[C@H](CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12 72275422 ICSLBALZLFZMEK-OAHLLOKOSA-N 382.533 4.137 0 40 GIAB C[C@H]1CN(c2ccccc2NCc2cc(Cl)c3c(c2)OCCO3)C[C@@H](C)O1 84713933 XBCHOADOCCBHOP-GASCZTMLSA-N 388.895 4.337 0 40 GIAB Cc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NC2CC2)c2ccccc2O3)o1 96053424 KDHAMUXLAJCJEK-SFHVURJKSA-N 394.515 4.158 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@H](/C=C1/C=CN(Cc3ccccc3)CC1)C2 100358005 FPYFEKPOEKQALJ-MJLBXUHQSA-N 375.468 4.405 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccccc2)c1 100423094 FAOOYFOZXCTOAJ-FGZHOGPDSA-N 377.488 4.206 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)CCCC2 223189515 HBRMSOJSDJBREZ-UHFFFAOYSA-N 380.488 4.111 0 40 GIAB Cc1cccc(Nc2ccc(NC(=S)NCc3ccc4c(c3)OCO4)cn2)c1 224047243 YUMCTORLIYJJBO-UHFFFAOYSA-N 392.484 4.349 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224705515 GADUBDVVFBJRKK-IBGZPJMESA-N 398.572 4.172 0 40 GIAB O=C(CSCc1c(Cl)cccc1Cl)NC[C@@H]1COc2ccccc2O1 225238327 ISQRVNQUWLWCAW-GFCCVEGCSA-N 398.311 4.183 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225526823 UXRKXSMGVFDYQI-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CC(C)CSc1nnc(NC(=O)Cc2cccc(Br)c2)s1 225624580 AFBQXPBKZUJWAA-UHFFFAOYSA-N 386.340 4.230 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CCC(Oc2ccncc2Cl)CC1 240068186 SMKKQONQBOQHSK-UHFFFAOYSA-N 380.872 4.036 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(C[C@H]1CCC=CO1)[C@H]3c1cccnc1 247941553 IQNCEWVYHGYEEK-JPYJTQIMSA-N 375.472 4.212 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257319290 VRSYLXRHOHNQLF-QGZVFWFLSA-N 384.867 4.020 0 40 GIAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC(c2cccc3nccn23)CC1 257320726 VYHARPPLVLQAGF-UHFFFAOYSA-N 396.494 4.340 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 390828454 BDCVAWLOKFDKOI-UHFFFAOYSA-N 393.508 4.059 0 40 GIAB COCCNC(=O)c1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o1 408626917 YGRNSQBVQSUGKI-UHFFFAOYSA-N 388.423 4.215 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 409004091 WNMSGDSQHCIBLT-OXJNMPFZSA-N 384.476 4.283 0 40 GIAB COC(=O)C(=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1)C(=O)OC 409058752 SVMZSLQCCRWKJP-UHFFFAOYSA-N 395.238 4.302 0 40 GIAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1O 409114582 IMCDROSLHFOSFD-UHFFFAOYSA-N 383.229 4.234 0 40 GIAB CC1=NN(C(=O)COc2ccc(Cl)c(C)c2)[C@](O)(c2ccc(Cl)cc2)C1 409342869 CGNKYRAWRQYRSE-LJQANCHMSA-N 393.270 4.134 0 40 GIAB COc1cccc(C2(F)CCN(C(=O)COc3ccsc3Cl)CC2)c1 585081280 XXECIYSAABUJSF-UHFFFAOYSA-N 383.872 4.276 0 40 GIAB O=C(/C=C/c1cccnc1)N1CCC[C@H](c2csc(Nc3ccccn3)n2)C1 585291576 AIIIYSCNMJBZOM-IJDCCNJMSA-N 391.500 4.096 0 40 GIAB Cn1nc(C(F)(F)F)c2cc(C(=O)OCc3csc(C(C)(C)C)n3)cnc21 1586383027 ADFYNUPRQJWUQP-UHFFFAOYSA-N 398.410 4.098 0 40 GIAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1 644549 NFKFKKLQOXTPFU-UHFFFAOYSA-N 375.424 4.162 0 40 GIAB CC[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 660126 QNTREQDDPJBTED-KSFYIVLOSA-N 382.529 4.032 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ccccc2c1=O 887457 IHZPXQNCNVQSIS-UHFFFAOYSA-N 381.501 4.072 0 40 GIAB Cc1cccc2cc(CN(C(=O)CC(C)(C)C)C3CCCC3)c3nnnn3c12 1376738 LNCGXUVKNJZZOV-UHFFFAOYSA-N 379.508 4.293 0 40 GIAB COCc1cc(C)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12 3088012 ABWUFXGIFCIZJO-UHFFFAOYSA-N 391.290 4.327 0 40 GIAB CC[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 3288437 ATUVXZFPMYBZEN-SJORKVTESA-N 394.515 4.308 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 3346252 GFCFMLBCCKCZQE-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CCOc1ccccc1OCC(=O)Nc1c(F)cc(F)cc1Br 3354527 MUPJKJWIQCGODV-UHFFFAOYSA-N 386.192 4.144 0 40 GIAB COc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1Cl 3615668 MYCAMIZDJYNXOL-UHFFFAOYSA-N 397.862 4.037 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4ccco4)c(C)c3cc2c1C 4084932 UOJZCVNJMLZZIA-UHFFFAOYSA-N 379.412 4.225 0 40 GIAB biogenic COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1 4088758 WEJFEURLFCCRRZ-UHFFFAOYSA-N 399.903 4.462 0 40 GIAB O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccco1)CCC2 4940137 LNWLLYDHIAKLIF-UHFFFAOYSA-N 390.867 4.458 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1C 5882310 GABRDZQQPRZNNN-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 6063978 BHXCQLVHJDHDIK-UHFFFAOYSA-N 377.868 4.047 0 40 GIAB Cc1ccc2c(COC(=O)/C=C/c3nc4ccccc4s3)cc(=O)oc2c1 6165764 OECZKVBYESAMEK-CMDGGOBGSA-N 377.421 4.468 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCCOc1ccc(OC)cc1 6451424 FDYXUKNDYQERRZ-UHFFFAOYSA-N 399.516 4.365 0 40 GIAB O=C(COc1cccc2ccccc12)OCC(=O)c1ccccc1Br 6602350 RANFMRMYLZYWEL-UHFFFAOYSA-N 399.240 4.407 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)Nc1cc(Cl)ccc1-n1cncn1 7687939 MQDBVQQWKITCOR-UHFFFAOYSA-N 384.892 4.140 0 40 GIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)COc1ccc(F)cc1Br 7975961 IPMQDJPUZCZYMV-SECBINFHSA-N 398.194 4.156 0 40 GIAB CCN(CC)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1OC 7989714 OUFSUHPOOWJOGS-FOCLMDBBSA-N 389.499 4.489 0 40 GIAB CCCCN1C(SCc2ccccc2F)=NS(=O)(=O)c2ccccc21 8023955 BXYYDKMEENQHPM-UHFFFAOYSA-N 378.494 4.424 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CCn1c(=O)oc2cc(Cl)ccc21 8137284 KYSVGQMRMOYIKR-UHFFFAOYSA-N 395.242 4.247 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(F)c(F)c1F 8230825 KQXRRZHOLQNURI-ZETCQYMHSA-N 384.408 4.070 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 8758072 KUJHOMUHYPZZNA-UHFFFAOYSA-N 392.406 4.014 0 40 GIAB COc1ccc(C)cc1NC(=O)Cc1csc(NC(=O)c2ccc(F)cc2)n1 9817039 GRTKDARNFCKEIP-UHFFFAOYSA-N 399.447 4.033 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 11327505 PJKQDEBCUUUHSO-UHFFFAOYSA-N 377.893 4.374 0 40 GIAB O=c1c2ccccc2nc(SC[C@@H]2CCCO2)n1Cc1ccc(Cl)cc1 11597216 YGRKTKRGXOOINF-INIZCTEOSA-N 386.904 4.369 0 40 GIAB O=C(CCS[C@@H]1CCc2ccccc2N=C1O)Nc1ccc2c(c1)OCCO2 11865927 HOUWBUDQWKYQJK-LJQANCHMSA-N 398.484 4.123 0 40 GIAB CC(C)(C)NC(=O)Cn1c(SCCOc2ccccc2)nc2ccccc21 12062261 VAZSOUCYGUMAEO-UHFFFAOYSA-N 383.517 4.122 0 40 GIAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(CN2CCCC2=O)cc1 12568867 WWPNRGQMJBBGMZ-UHFFFAOYSA-N 383.498 4.246 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1 12775074 GRNFIZALEMJCIO-UHFFFAOYSA-N 376.460 4.323 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCC(C(=O)N2CCCC2)CC1 12935937 VKGHCASRVAZBFP-UHFFFAOYSA-N 386.879 4.075 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)n2)cc1 12945706 CPJFGMGQMUSELB-INIZCTEOSA-N 395.484 4.202 0 40 GIAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(Cl)ccc2Cl)C1=O 13021776 ZIUDMNRWMPNDNR-LLVKDONJSA-N 379.243 4.136 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CCCCN1C(=O)c1cccs1 13022496 WJWRXOGZQOPOII-CQSZACIVSA-N 398.406 4.280 0 40 GIAB O=C(CCn1ccc2cc(Br)ccc21)Nc1cccnc1Cl 13689614 QZQKRSTZCKXZBU-UHFFFAOYSA-N 378.657 4.481 0 40 GIAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2nnc3ccccn23)C1 13728398 PGTLIFXDTOMHIA-ZDUSSCGKSA-N 375.259 4.056 0 40 GIAB O=C(NCCc1ccc(F)cc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14775292 NBGHVZDOMZLIEV-UHFFFAOYSA-N 381.426 4.002 0 40 GIAB C[C@@H](NC(=O)[C@H](c1ccccc1)C1CCCCC1)c1nc(-c2ccncc2)n[nH]1 19458024 WDCBYMXYOZXSBE-OXQOHEQNSA-N 389.503 4.408 0 40 GIAB Cc1nc(C)n([C@@H](C)CC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1 19657152 BTFKMBBJKDFCBO-INIZCTEOSA-N 389.503 4.001 0 40 GIAB Cc1c(CN2CCO[C@@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cnn1C 19692592 HQLFRZDXRSDPTD-OAQYLSRUSA-N 382.895 4.017 0 40 GIAB COc1cccc(CN2CCO[C@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)c1 19692877 STITWENQCRBODL-DEOSSOPVSA-N 392.474 4.394 0 40 GIAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(C)cc4)n3)cc21 19796482 SXHUVLBSOYFHTP-UHFFFAOYSA-N 393.468 4.116 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(-n2ccnc2)cc1 20459066 DHIMXTGQVYKKGM-QHCPKHFHSA-N 385.467 4.499 0 40 GIAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3cc(-c4ccc(Cl)cc4)nn32)c1 20736793 JROCRUNUSMSJFQ-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB C[C@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)NC1CCCCC1 21226614 YQTZRBQLNKUWBJ-HNNXBMFYSA-N 384.501 4.227 0 40 GIAB COc1cc(-c2noc(-c3ccccc3NC(=O)C(C)C)n2)cc(OC)c1OC 22462972 WPDQERGPUAKAKY-UHFFFAOYSA-N 397.431 4.024 0 40 GIAB COC(=O)c1cnc(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)s1 24778193 CJBDRENMOFRGBL-UHFFFAOYSA-N 387.486 4.429 0 40 GIAB Cn1nc(CC(=O)Nc2ccccc2SC2CCCC2)c2ccccc2c1=O 25265926 RYSFTGDWQOLGBY-UHFFFAOYSA-N 393.512 4.149 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 29299672 WQHIDJJRGNQDJI-UHFFFAOYSA-N 393.365 4.060 0 40 GIAB Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)ccc1Cl 32125099 LHXGIIGSZBNAIG-UHFFFAOYSA-N 392.908 4.095 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COc1cccc2c1CCC[C@H]2O 32691387 PXRQOIGQWDRNRS-QGZVFWFLSA-N 390.277 4.145 0 40 GIAB CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccccc1-c1ccccc1 35315118 JSJCGWKFNMDVLS-UHFFFAOYSA-N 384.435 4.084 0 40 GIAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Oc1ccc2ccccc2c1 35682711 HYANUVOBMPLFHE-HXUWFJFHSA-N 376.456 4.261 0 40 GIAB Cc1nn(C)cc1-c1nn(-c2ccccc2Cl)c(-c2cn(C)nc2C)c1C 36611589 HHUVCHHGSXJGMN-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB COC(=O)C[C@@H](NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)c1ccc(C)cc1 40141832 VKSWIRTYFUVKSB-MRXNPFEDSA-N 397.471 4.086 0 40 GIAB CC(C)CN1CCC(NC(=O)N[C@H]2CCSc3ccc(Cl)cc32)CC1 45270685 SMTBFEOKBZPPER-KRWDZBQOSA-N 381.973 4.297 0 40 GIAB O=C(OCc1nnc(-c2ccccc2C(F)(F)F)o1)c1ccc2c(c1)COC2 50028318 AOYZOEAJFVOLBJ-UHFFFAOYSA-N 390.317 4.143 0 40 GIAB CC(=O)Nc1ccc(C)c(NC(=O)C2(c3cccc(Br)c3)CC2)c1 58393949 JITCUYJBKNIBJQ-UHFFFAOYSA-N 387.277 4.386 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72186774 RUDATBOHQWOJDD-JFENAFBNSA-N 392.580 4.478 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72349485 SPUYLJFXCPNOGP-IBGZPJMESA-N 389.474 4.155 0 40 GIAB Cc1nc([C@@H]2CCCN2C2CCCC2)nc2c1CCCN2Cc1ccccn1 72373792 CRSFJHTWOOKBLL-NRFANRHFSA-N 377.536 4.212 0 40 GIAB O=C(OC[C@@H]1CCN(c2ccccc2)C1)c1cnn(-c2ccccc2Cl)c1 84549508 YEEGKQHVSWJCHY-MRXNPFEDSA-N 381.863 4.209 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)NCCC[C@H]3CCCC[C@H]3O)o2)cc1 89455287 VJORCMUICWLFQT-DYESRHJHSA-N 385.504 4.335 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96266720 QABPVWDXDROOHJ-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB O=C(NC[C@H](O)c1ccc(Cl)c(F)c1)Nc1nc2c(s1)CCCCC2 97230157 OGSYOIAEHFPBQF-AWEZNQCLSA-N 383.876 4.060 0 40 GIAB COc1ccc(O[C@H](C)c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1 97377672 FDKDPIBFXLJSBB-CZUORRHYSA-N 389.452 4.290 0 40 GIAB Cn1c(-c2ccc(NC(=O)c3c[nH]nc3-c3cccnc3)cc2)nc2ccccc21 107049615 GXQAPSVNIHMAOI-UHFFFAOYSA-N 394.438 4.278 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916082 AWVQXSVXAYIKEY-OAAFAEGBSA-N 398.591 4.486 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F 192671477 JRJZIOQLNKKIKX-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB CCOC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(Cl)c(F)cc2c1=O 199805006 UEXUMKVAZIOAKW-UHFFFAOYSA-N 395.764 4.297 0 40 GIAB COc1ccc(-c2noc(CNC(=O)c3ccccc3SC(C)C)n2)cc1 219658805 DCTOXHYDWHAWRW-UHFFFAOYSA-N 383.473 4.176 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c(C)c1 220351325 QZUGEBYINWWDBI-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1 223304960 WSWGXBBLHUTPQI-OAHLLOKOSA-N 377.506 4.175 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224674893 NARSCYQSJLSXBJ-SFHVURJKSA-N 396.506 4.234 0 40 GIAB CCOc1ccc(-c2noc(CNC(=O)C3(c4ccccc4)CCCC3)n2)cc1 224901633 MIDUGWWZPAOQPD-UHFFFAOYSA-N 391.471 4.264 0 40 GIAB Cc1cc(NC(=S)NCc2ccc(OC(C)C)cc2)ccc1N1CCCC1=O 225447787 IBOQGLAKRPIISH-UHFFFAOYSA-N 397.544 4.396 0 40 GIAB Cc1cc(-c2cnc(NC3CC3)nc2[C@H]2CC[C@H](CNC(=O)C(C)C)CC2)on1 257204234 ATQNHZMCMLMMRL-WKILWMFISA-N 397.523 4.060 0 40 GIAB CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4OC)OCC[C@@]31C2 257274195 NJXOSBBYYPJNSU-YFHVCWELSA-N 387.520 4.112 0 40 GIAB c1ccc(-c2ccc3c([C@@H]4CN(Cc5cccs5)CCO4)nnn3c2)cc1 306124474 BQSJUQMOACXVRR-FQEVSTJZSA-N 376.485 4.031 0 40 GIAB COc1cccc(-c2cnc3n2C[C@@]2(CCN(Cc4cccc(C)c4)C2)OC3)c1 306139235 SSYCWDZQKAAGNQ-DEOSSOPVSA-N 389.499 4.042 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1OCC 408588038 WKOIQQKIZXWFMI-UHFFFAOYSA-N 398.868 4.108 0 40 GIAB COCc1ccccc1-c1cnc2n1CCN(C(=O)CC1CCCCC1)CC2 585111363 QKDRKUYWVMJBOX-UHFFFAOYSA-N 381.520 4.052 0 40 GIAB C[C@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1Oc1cccc(Cl)c1 585262213 CDTHZLFTAQBTDP-HKUYNNGSSA-N 380.271 4.038 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](c2ccsc2)n2nc(C)cc2C)CC1 618256345 RDOBVLBZXSZLGS-LJQANCHMSA-N 395.528 4.007 0 40 GIAB CC(C)c1ccccc1Nc1ccc(C(=O)N2CC[C@H](c3nncn3C)C2)cc1 1644724373 QQYLTIUWEBYYGP-SFHVURJKSA-N 389.503 4.312 0 40 GIAB CCc1cnc(OC2CCN(Cc3csc(-c4ccccc4)n3)CC2)nc1 1775974422 GKWIQIHCJVSKSU-UHFFFAOYSA-N 380.517 4.206 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(Br)c1)C(=O)Oc1ccccc1 1094456 WBVLDQVVCQECOK-UHFFFAOYSA-N 397.656 4.172 0 40 GIAB CC(C)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2220444 ZCANHNATYNPKJS-UHFFFAOYSA-N 394.500 4.046 0 40 GIAB CC(C)CCNC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2264121 SIDVGAZSIGSNHR-UHFFFAOYSA-N 391.450 4.071 0 40 GIAB O[C@@H](CNCCNc1cccc2ccccc12)COCc1ccc(Cl)cc1 2631328 RQOBEEQQMRKWKC-FQEVSTJZSA-N 384.907 4.072 0 40 GIAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)c2cc1C(C)C 3516777 COBKNIZAMPDHMQ-CMJOXMDJSA-N 396.487 4.226 0 40 GIAB CC1=C(C(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 4066383 SHEGXKQQQJYNOU-XBCDXLOZSA-N 376.884 4.336 0 40 GIAB Cc1ccc(N[C@@H]2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 4748401 GNMLUNWVPPPMBE-OAHLLOKOSA-N 391.290 4.391 0 40 GIAB Cc1ccc(NC(=O)NC2(C(=O)NCc3ccc(F)cc3)CCCCC2)cc1 4965390 CZTZRWGKJYKKAF-UHFFFAOYSA-N 383.467 4.275 0 40 GIAB Cc1ccc(NC(=O)c2c(NC(=O)C(C)C)sc3ccccc3c2=O)cc1 5030964 NLNZMVLNAQHMAX-UHFFFAOYSA-N 380.469 4.417 0 40 GIAB COc1cccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 5200171 SQDAAJKLJAGTGK-CMDGGOBGSA-N 390.405 4.076 0 40 GIAB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2)no1 5246662 FZDODMRRAXERBR-HXUWFJFHSA-N 386.407 4.456 0 40 GIAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(C)cc(C)c1 5693043 MZIVQKRMEPPWPG-UHFFFAOYSA-N 391.471 4.416 0 40 GIAB CC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Br)cc1 5791191 SBJFJHYJKLANMY-OTYXRUKQSA-N 396.310 4.097 0 40 GIAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(Cl)c(Cl)c1 6225032 LWAWGGQXNXQYNZ-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB CCCCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 6597298 UFBLZUGLOWGNCD-JOCHJYFZSA-N 382.529 4.381 0 40 GIAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NCc1ccccc1Cl 6881371 VKKZTMWNZOBEIC-INIZCTEOSA-N 399.947 4.446 0 40 GIAB C[C@@H](OC(=O)Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1 6942003 QKLYPJXWYRCLSG-LLVKDONJSA-N 396.668 4.215 0 40 GIAB CC[C@H](OC(=O)c1ccc(Cn2nnc3ccccc32)cc1)C(=O)c1ccccc1 7070022 XDKZYRBXSJKVMV-QFIPXVFZSA-N 399.450 4.298 0 40 GIAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1C 7615986 FIMYECWPHUGCRC-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB Cc1ccc(NC(=O)CN(C)Cc2nnc(-c3cc4c(s3)CCCC4)o2)cc1 8075476 VLBNBHUQQALILT-UHFFFAOYSA-N 396.516 4.056 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc12 8325678 GYWODHJBBPAHNO-UHFFFAOYSA-N 385.489 4.063 0 40 GIAB Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)c1 8413192 PVMZJVVCDUVFIA-UHFFFAOYSA-N 390.439 4.049 0 40 GIAB COc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1F 8479193 VPVJCKBCCRQFPP-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB COc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)N2CCCCC2)cc1 8986010 OCFBFJCVOCDJKM-OAQYLSRUSA-N 386.923 4.235 0 40 GIAB COc1ccc(CCNC(=O)c2sc(COc3cccc(C)c3)nc2C)cc1 9251018 CHHMUEJJEXTAEO-UHFFFAOYSA-N 396.512 4.320 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSCCCn1c(=O)[nH]c2ccccc21 9909597 LJAGXMGZKRZHBR-UHFFFAOYSA-N 384.501 4.254 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1CN1CCCCC1 10281893 OQGBWPPGABATAM-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1 11456630 LFWIIXJPYGJJPC-UHFFFAOYSA-N 375.852 4.268 0 40 GIAB CC(C)N(CCNC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)C(C)C 11595356 SXXNRRWMYYPXNV-UHFFFAOYSA-N 392.503 4.252 0 40 GIAB O=C(Nc1nc(CCC(=O)N2CCc3ccccc32)cs1)c1ccc(F)cc1 11835101 DWTZXDBGHVEHOF-UHFFFAOYSA-N 395.459 4.056 0 40 GIAB COc1ccc(-c2nsc(NC(=O)COc3ccc(Cl)c(C)c3)n2)cc1 12111380 NOMFDDRRPRDEBZ-UHFFFAOYSA-N 389.864 4.193 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 12559870 GXJJFJSWGNXBND-GOSISDBHSA-N 392.261 4.314 0 40 GIAB O=C1OC(c2ccc(C(F)(F)F)cc2)=N/C1=C\c1cnn(-c2ccccc2)c1 12568649 NXQMTULJHYCJEJ-YVLHZVERSA-N 383.329 4.236 0 40 GIAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 12629414 YKGCHWSHKBECIA-AWEZNQCLSA-N 397.862 4.019 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)Cc2ccc(NC(C)=O)cc2)cc1 12753778 JRLRIUGZCFTCPJ-QFIPXVFZSA-N 380.488 4.340 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 12881132 VAOWNUYYHUHYKG-UHFFFAOYSA-N 379.378 4.215 0 40 GIAB O=C(Nc1ccc(C(=O)NCc2ccccc2OC(F)F)s1)c1ccco1 12918567 MRLGFGHVPRAUQZ-UHFFFAOYSA-N 392.383 4.125 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N1CCCC[C@H]1c1nc2ccccc2s1 12920000 UMIVBSCFJYKLTA-MAUKXSAKSA-N 380.469 4.190 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 12978977 MYAIVGITABUJTE-UHFFFAOYSA-N 379.372 4.061 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccccc1Br)O[C@H](C)C2 12984447 BRTLFOJZMVJIKU-LLVKDONJSA-N 376.250 4.424 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 13132062 QMSKNKMPIMSMMX-CVEARBPZSA-N 390.274 4.322 0 40 GIAB CC(C)(C)CC(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944378 ODSYCSICKPXASR-NSHDSACASA-N 392.912 4.087 0 40 GIAB COc1cc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc(OC)c1 13992691 BBZHTYNBVJYRPZ-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(C)n3C3CC3)c2)cs1 14165907 HEFGJXZLZGGNLU-UHFFFAOYSA-N 385.518 4.084 0 40 GIAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccc2c(c1)OC(F)(F)O2 16104457 CTHLKIHYPKUJRT-UHFFFAOYSA-N 392.358 4.452 0 40 GIAB COc1ccc(NS(=O)(=O)c2cccc(C(C)=O)c2)cc1Cc1ccccc1 16729706 SKDNIJCPDFMVAR-UHFFFAOYSA-N 395.480 4.289 0 40 GIAB CC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21 19086092 GGMKVFNEKGSMRS-NJDAHSKKSA-N 386.536 4.360 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ccc2[nH]c(C(C)(C)C)nc2c1)c1ccc(F)cc1 19656302 SGOKXPHBKMOMEX-GOSISDBHSA-N 396.466 4.206 0 40 GIAB Cc1c(NC(=O)c2nc3cc(Cl)ccc3n2C)cccc1C(=O)N1CCCC1 19714268 JKKBSLRSEXXQHQ-UHFFFAOYSA-N 396.878 4.023 0 40 GIAB COC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 19923675 ZLTWMIIWDSCMMT-JLLPCOHGSA-N 399.490 4.464 0 40 GIAB CCOc1ccc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2c1 21005099 BWJVBCFRGTZSFI-UHFFFAOYSA-N 378.472 4.098 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)Nc2cccc3cccnc23)c1 21069736 CHHKPFFIIRYMKL-UHFFFAOYSA-N 390.468 4.160 0 40 GIAB CCCCCCOc1ccc([C@@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1 21589998 UTKDVUWCSSNYPZ-UHFFFAOYSA-N 384.480 4.300 0 40 GIAB CC(C)c1noc(COC(=O)Cc2csc(-c3cccc(Cl)c3)n2)n1 22750961 OEPMQZDUYVUUEA-UHFFFAOYSA-N 377.853 4.256 0 40 GIAB O=C(COC(=O)c1cc2c(F)cccc2s1)NCC1(c2ccccc2)CC1 24176335 WCJVSSHVGSVYMX-UHFFFAOYSA-N 383.444 4.045 0 40 GIAB Cc1cc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)c(C)n1Cc1ccco1 25451795 BETQPHHOOGGKAV-OAQYLSRUSA-N 395.503 4.296 0 40 GIAB Cc1cc(N2CCOCC2)ccc1N[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 27181675 KIZNWSVEOAOLRY-QGZVFWFLSA-N 377.488 4.305 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccccc2)on1)c1ccc(OC)cc1 28296114 KGRHZNBYOBAOJK-OAQYLSRUSA-N 393.487 4.163 0 40 GIAB Oc1nc(CN(Cc2cccs2)C[C@H]2CCCO2)nc2c1oc1ccccc12 28731014 KUDLBERYNVLRRW-CQSZACIVSA-N 395.484 4.324 0 40 GIAB COc1ccc(CCN(C)C(=O)c2csc(-c3cccs3)n2)cc1OC 30779503 GLZUPHZWVJXRGB-UHFFFAOYSA-N 388.514 4.204 0 40 GIAB CC(C)c1nnc2n1N1C(=CS[C@@H]1c1ccc(Br)cc1)S2 32106472 RITJVDLICSFFIJ-CYBMUJFWSA-N 381.324 4.452 0 40 GIAB CC(C)c1noc(-c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)n1 32578798 JDXDSWDAEPYCOX-UHFFFAOYSA-N 385.851 4.209 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 32869098 SXMBHJRXSOJUKI-UHFFFAOYSA-N 381.350 4.113 0 40 GIAB COc1cccc2cc(/C=C/C(=O)NCc3ccccc3Cn3ccnc3)oc12 32882557 PTNJCKAEXPYNNU-MDZDMXLPSA-N 387.439 4.016 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc1 33067964 CNTPDYKKTGRVIJ-UHFFFAOYSA-N 399.450 4.143 0 40 GIAB COc1ccc(NC(=S)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c(OC)c1 35310807 GXWOUJCFTXTAOJ-CQSZACIVSA-N 396.516 4.157 0 40 GIAB O=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)Nc1ccccc1F 35598133 AJHAIAAIWKDTJL-UHFFFAOYSA-N 389.394 4.189 0 40 GIAB COc1cccc(NC(=O)c2sc3ncn(C4CCCC4)c(=O)c3c2C)c1 35672696 QMDNIMIGDJAURF-UHFFFAOYSA-N 383.473 4.142 0 40 GIAB O[C@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@H]1c1cccs1 36007447 ZUEHQQRQNOGCOM-YWZLYKJASA-N 389.517 4.336 0 40 GIAB COc1ccccc1NC(=O)c1cc(C)nc2c1c(C)nn2-c1ccc(F)cc1 36616450 HDIVGMRUDJCSQM-UHFFFAOYSA-N 390.418 4.437 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)c3ccccc3)o2)cc1 39749197 LZPFCGCIAPXJJO-UHFFFAOYSA-N 399.406 4.229 0 40 GIAB C[C@@H](Sc1nnc(-c2cc3ccccc3o2)n1C)C(=O)NC1CCCCC1 39772997 DOQYBECTZOOEIZ-CYBMUJFWSA-N 384.505 4.158 0 40 GIAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)CCc1ccc(Cl)cc1Cl 40069829 ZGTZVOYLLSDHCT-MLGOLLRUSA-N 391.298 4.320 0 40 GIAB CC1CCN(CCCCNC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1 40108372 LOWHWJNYYBTCAP-RMKNXTFCSA-N 384.442 4.227 0 40 GIAB COCc1cccc(CNC(=O)c2cccnc2SCc2c(C)noc2C)c1 40114010 BHXTVGXYFACHPY-UHFFFAOYSA-N 397.500 4.055 0 40 GIAB Cc1cc(Br)cnc1NC(=O)Cc1csc(-c2ccccc2)n1 40400674 RYJNNWOVYVJSGI-UHFFFAOYSA-N 388.290 4.457 0 40 GIAB O=C(COc1ccc(Br)cc1)NCc1ccc(Cl)cc1Cl 44836798 URQGUTBSBHKMSQ-UHFFFAOYSA-N 389.076 4.451 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1cnc2c(sc3ccccc32)c1=O 57507954 DYPNHXCPVPOMFN-UHFFFAOYSA-N 377.469 4.121 0 40 GIAB O=C1CCc2cc(OS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2N1 59827193 PSKXVGNFKOLJNB-UHFFFAOYSA-N 379.437 4.006 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc(O)c2)CC1 59916432 LGEOZDXTOOPIIR-UHFFFAOYSA-N 380.275 4.049 0 40 GIAB CC(C)(C)c1nc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)no1 71889691 CJUPVYNDRXEBJN-MRXNPFEDSA-N 393.491 4.187 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72358824 BLLKKAYVCXBCIP-SFHVURJKSA-N 392.890 4.141 0 40 GIAB c1ccc2c(c1)N[C@H]([C@@H]1[C@H]([C@@H]3Nc4ccccc4S3)O[C@H]3CCCN31)S2 73351361 SKSITQFSDMBHNB-UHZRXMQZSA-N 383.542 4.264 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)N1CCC[S@@](=O)c2ccccc21 78899500 PYEWMRJCXOJVET-DEOSSOPVSA-N 379.934 4.118 0 40 GIAB O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)c1ccc(F)c(F)c1 90607118 XMHUKLQYRPKTSD-UHFFFAOYSA-N 382.414 4.268 0 40 GIAB Cc1nc2cc(C(=O)Nc3ccc(Sc4nncs4)cc3)ccc2n1C 95393898 DEXZMLOBTNBTGY-UHFFFAOYSA-N 381.486 4.137 0 40 GIAB C[C@@H](Nc1ccc(S(N)(=O)=O)cc1C(F)(F)F)c1ccc(Cl)s1 95983474 BVYKBVWYNATUSY-SSDOTTSWSA-N 384.832 4.241 0 40 GIAB Cc1c(-c2nnc3sc(CCN4CCCCCC4)nn23)oc2ccccc12 96194448 HBELEISUBMRTRO-UHFFFAOYSA-N 381.505 4.326 0 40 GIAB COC(=O)/C(=C/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 100025783 WJZVVTDFUPHAQD-RGEXLXHISA-N 387.501 4.193 0 40 GIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)c1ccc(Cl)cc1 102622186 VXKNLTHIQRJVJP-HDICACEKSA-N 383.831 4.239 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913516 DGABKXLVXPYZII-QXUUDHINSA-N 392.580 4.478 0 40 GIAB CC[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccc(C)cc1C 219286922 IHSWQGXPSLNRKE-SFHVURJKSA-N 394.924 4.209 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cccc(C)c3C)n2)cc1 219311793 UGCPLGUIGODFAI-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 222449029 SFKHPAGNFFJFMK-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222506612 HEGVUNLLXGRQML-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccccc3Cl)s2)cc1 222805239 QJQKKNGPXBKPLV-LLVKDONJSA-N 389.864 4.273 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1 223304903 WSWGXBBLHUTPQI-HNNXBMFYSA-N 377.506 4.175 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1C1CCCC1 225008456 UNDOXZXZNXCDMJ-NHCUHLMSSA-N 389.528 4.182 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(N2CCCC2=O)cc1 225704649 FVALUFVCVKUFSA-HXUWFJFHSA-N 395.528 4.186 0 40 GIAB CNc1ncccc1CN1CCC(c2cc(-c3c(C)noc3C)ccn2)CC1 257297034 RFMAAPXADBZFJL-UHFFFAOYSA-N 377.492 4.170 0 40 GIAB OCc1cc(Br)cc(Br)c1OCc1ccc(F)cc1 382067749 ZBVKZVJRIGWFGI-UHFFFAOYSA-N 390.046 4.422 0 40 GIAB CCOc1cc(/C=C\[N+](=O)[O-])ccc1OC(=O)c1ccc(Br)cc1 408528571 BNSPQXPFTGMKIG-KTKRTIGZSA-N 392.205 4.314 0 40 GIAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)C(Cl)(Cl)Cl 408620717 JMRRESZFHGGILK-UHFFFAOYSA-N 387.629 4.177 0 40 GIAB CCn1cc(CN(C)[C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cn1 532580365 OINGZHKJIHAGIJ-QGZVFWFLSA-N 378.476 4.154 0 40 GIAB CC(C)(C)C[C@@H](NC(=O)N1CCC[C@@H]1C(=O)NC1CC1)c1ccc(Cl)cc1 549840543 NCNXPAGPDONHFG-QZTJIDSGSA-N 391.943 4.270 0 40 GIAB Clc1cc(-c2nc([C@H]3CCCCS3)no2)cnc1OC1CCOCC1 651264114 FRIDKLBVESKGGK-CQSZACIVSA-N 381.885 4.301 0 40 GIAB O=C(C[C@@H]1C=CCC1)N1CC[C@@]2(C1)CN(C(=O)C[C@@H]1C=CCC1)c1ccccc12 653913711 YFBNBAOHZYAICH-UMEGOILYSA-N 390.527 4.216 0 40 GIAB Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCOC2(CCCC2)C1 679848709 ZTXWNDOIIINNEF-UHFFFAOYSA-N 394.393 4.454 0 40 GIAB COc1cccc(CC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c1 1615153378 CLXAOTQXXSPLCG-GCJKJVERSA-N 396.506 4.283 0 40 GIAB COc1cccc(NC(=O)N2CCC(COc3ccc(C(C)(C)C)nn3)CC2)c1 1775969566 YUPIZSMCFUSGAW-UHFFFAOYSA-N 398.507 4.106 0 40 GIAB C[C@H](NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 668089 BYGVBPTZOFUFQW-JTQLQIEISA-N 382.279 4.163 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cccc(Cl)c2)NC(=S)N1 862560 XFWQJHSHPIYXOJ-INIZCTEOSA-N 392.311 4.425 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nnc2-c2ccco2)cc1 919749 BYXMQYWKKAROAH-UHFFFAOYSA-N 396.516 4.186 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1OC 1416099 IWFJPVPZWFUYOX-ODLFYWEKSA-N 398.484 4.427 0 40 GIAB Cn1c(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)nc2ccccc21 1447934 SLVVLPLLOLFSNR-UHFFFAOYSA-N 376.412 4.298 0 40 GIAB biogenic COc1ccc2nc(-c3cccs3)cc([C@@H](O)CN3CCSCC3)c2c1 1618494 OKNKEAGLYVCUDV-IBGZPJMESA-N 386.542 4.054 0 40 GIAB Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccnc2cc(C(F)(F)F)ccc12 1857903 LNGAXPDIBURMAO-UHFFFAOYSA-N 397.360 4.395 0 40 GIAB COC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12 2136514 GPBMEYQUOFHXAV-BUHFOSPRSA-N 390.464 4.153 0 40 GIAB O=C1N/C(=N/c2cccc(Br)c2)S/C1=C/c1cccc(F)c1 2259206 FSLGYMQLYRIPRQ-RIYZIHGNSA-N 377.238 4.480 0 40 GIAB CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=S)NCc1ccccc1 2266129 ODATVHXGCXZIBT-UHFFFAOYSA-N 387.892 4.485 0 40 GIAB CCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2386062 BPWOGMHQUYJONT-IBGZPJMESA-N 385.485 4.122 0 40 GIAB CSCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2583251 XVPHAVLGYDEOAF-NRFANRHFSA-N 385.485 4.122 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 2617811 AQRLATKYMISGRQ-UHFFFAOYSA-N 390.487 4.251 0 40 GIAB CCNC(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 2629599 SKUMHAGRRZOFML-UHFFFAOYSA-N 384.435 4.348 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2ccccc2)on1 2795568 KOBXSZFTXNAWLP-UHFFFAOYSA-N 378.819 4.492 0 40 GIAB O=C(NC1CCCCC1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 2969852 MSNPGACNSGZFNJ-UHFFFAOYSA-N 379.485 4.111 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cccc(Cl)c1Cl 3234691 QTFZDBZWQWYEAI-ZDUSSCGKSA-N 380.271 4.288 0 40 GIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C 3309038 VPVICSLCTIFYGL-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB Cc1ccccc1Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 3457494 CYYHCKMRMQKZAW-UHFFFAOYSA-N 390.870 4.222 0 40 GIAB COc1cc(/C=C/C(=O)n2c(SC)nc3ccccc32)cc(OC)c1OC 4275654 HQUFTXGXHPRWLX-MDZDMXLPSA-N 384.457 4.138 0 40 GIAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2ccc(OC(=O)N3CCOCC3)cc12 4340773 CJEJVRQSSPCTFF-UHFFFAOYSA-N 399.830 4.253 0 40 GIAB biogenic O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)[C@H]1CCCO1 4341979 QBJJVUZAIPFLDR-MRXNPFEDSA-N 384.819 4.456 0 40 GIAB CCOCC(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12 4342013 IUQQIDGDXKLFGM-UHFFFAOYSA-N 390.798 4.453 0 40 GIAB CN(C)CCN(C(=O)CCSc1ccccc1)c1nc2ccccc2s1 4585296 UNTPRAJALDALEQ-UHFFFAOYSA-N 385.558 4.373 0 40 GIAB COc1ccc(CCNc2ncc3c(n2)C[C@@H](c2ccc(F)cc2)CC3=O)cc1 4741310 LDLODSICZPMUJE-QGZVFWFLSA-N 391.446 4.192 0 40 GIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2c(CC)cccc2CC)CC1=O 5016965 LFGVRBYDZUBVEF-SFHVURJKSA-N 380.488 4.202 0 40 GIAB O=C(Nc1ccccc1F)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 5237467 VSFMTIPIIHKEPS-UHFFFAOYSA-N 385.398 4.495 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1N1CCCCC1=O 5330134 NPFGNXVEBPRDON-UHFFFAOYSA-N 394.496 4.466 0 40 GIAB CSc1ccc(/C=C/C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 6602466 LWCQNCMRHUWUKX-RUDMXATFSA-N 395.311 4.483 0 40 GIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccnc2Cl)cc1 6630475 SEIOCSOZNBBFNF-UHFFFAOYSA-N 395.846 4.154 0 40 GIAB COc1ccc(-c2noc(-c3nnn(-c4cccc(Cl)c4C)c3C)n2)cc1 7615912 ATTBKRZHSMUOKI-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB C[C@H](NC(=O)c1cc(Br)c(Br)s1)c1cccnc1 7987337 FYQKYNWVAWSPJC-ZETCQYMHSA-N 390.100 4.159 0 40 GIAB CCc1ccc([C@H](NC(=O)[C@@H]2COc3ccccc3O2)c2cccs2)cc1 8062299 XHHWFPXUCOAJQW-FPOVZHCZSA-N 379.481 4.356 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)NCc1ccc(CN2CCCC2)cc1 8430631 NMVWOIOYIXTEAF-UHFFFAOYSA-N 380.557 4.180 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C)c4C)ccc1c23 8715845 VXJGDPIJSCOAAE-UHFFFAOYSA-N 380.469 4.238 0 40 GIAB COc1ccc(-c2cc(CN(C)CC(=O)Nc3cccc(C)c3C)on2)cc1 8750447 LYGCOJQSVILZBC-UHFFFAOYSA-N 379.460 4.038 0 40 GIAB Cc1ccc(-n2ccnc(SCC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1 9320415 NQWMMENWWPGGRT-UHFFFAOYSA-N 393.512 4.395 0 40 GIAB Cc1ccc(OCCSc2nnc(-c3ccc4c(c3)OCCO4)n2C)cc1C 9356040 DUTQMLZQTWABDN-UHFFFAOYSA-N 397.500 4.041 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)cc1 9925975 GSESKZKBKXLECM-JOCHJYFZSA-N 377.465 4.064 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1 9946816 KHHPSSVBAXORIM-UHFFFAOYSA-N 379.529 4.368 0 40 GIAB Cc1cc(C)c(CNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(=O)[nH]1 10458620 SXYPRUYGQZKZON-FQEVSTJZSA-N 378.497 4.142 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2nnc3ccccn23)C1 11008964 XMUJBPDAGWLNDN-LBPRGKRZSA-N 390.274 4.448 0 40 GIAB CCn1/c(=N\C(=O)c2ccccc2F)sc2cc(Br)ccc21 12180854 BTXYTCORMFEVBG-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB CC(C)[C@@H](C)NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 12220104 LFSYQWJNCWUSDX-CQSZACIVSA-N 392.446 4.120 0 40 GIAB COc1cc(C[C@@H]2CC(c3c(C)cc(C)cc3C)=NO2)c(OC)c2c1OCO2 12445046 NZDPJVKACGSTHO-MRXNPFEDSA-N 383.444 4.093 0 40 GIAB Cc1ccccc1NC(=O)CCCSc1nc2c3ccccc3ncn2n1 12810408 YRVNMOHPNJNUPS-UHFFFAOYSA-N 377.473 4.097 0 40 GIAB COc1ccc(OC)c(NC(=O)CN[C@H](C)c2cccc(C(F)(F)F)c2)c1 12864709 BAFWSQRYIPPPKP-GFCCVEGCSA-N 382.382 4.012 0 40 GIAB Cn1c(-c2ccccc2Cl)nn(CN2CCc3sccc3C2)c1=S 12869291 ZGNCMSPCMMVHFB-UHFFFAOYSA-N 376.938 4.349 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3noc4ccccc34)n2)cc1 12977245 PFRRZSHZNPIBGB-UHFFFAOYSA-N 392.440 4.091 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 12993025 YVLVAZGSHKEAIN-UHFFFAOYSA-N 395.528 4.342 0 40 GIAB CC(C)(C)C1CCC(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)CC1 13323484 FZZJFEZXQITTHI-UHFFFAOYSA-N 391.987 4.183 0 40 GIAB C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13596764 OCVIWFTWHXETLP-DPLHUUCSSA-N 384.435 4.128 0 40 GIAB CCn1nccc1C(=O)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 13699019 JJXNRBQCZLHRHV-UHFFFAOYSA-N 397.891 4.408 0 40 GIAB COc1ccccc1CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl 14182214 NZPXAZVIGUTTGJ-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB O=C1c2ccccc2N[C@]2(C(=O)Nc3c(Cl)cccc32)N1c1ccc(F)cc1 15083480 ISJLOHACCXYTCS-NRFANRHFSA-N 393.805 4.357 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(C)ccc3C)ccc2N1CC(C)C 15867691 AIFRQTUVFKCXJY-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)NC2CCCCC2)C1)NC1CCCCC1 16137832 CIQGCJUDSYLVNW-QZTJIDSGSA-N 392.588 4.057 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)c3ccc(Br)cc3)cc21 17247791 PNMSCFWWUOSWQS-UHFFFAOYSA-N 387.277 4.391 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 18235896 LZAHCRUAXLBZPR-INIZCTEOSA-N 378.234 4.385 0 40 GIAB COc1ccc(CN2CC[C@H](c3cc(-c4ccc(C)cc4)n[nH]3)C2)cc1OC 19212114 IMKFNCKGSBDQNC-IBGZPJMESA-N 377.488 4.392 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1ccc2ccccc2n1 19238578 QIWZNUCZGUQJDH-UHFFFAOYSA-N 395.572 4.329 0 40 GIAB COc1ccc2cc(C(=O)N3CC[C@H](c4nc(C)n5c(C)csc45)C3)[nH]c2c1 19240527 ISZQKIQZFSREOC-HNNXBMFYSA-N 394.500 4.132 0 40 GIAB CCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(=O)NC(C)C)C1 19498471 IUELVBHXJOKYPI-XMMPIXPASA-N 396.506 4.189 0 40 GIAB COc1cc(CN[C@H](Cc2cccs2)c2nccs2)cc(OC)c1OC 19549922 IQGCGZOEFBMOJB-OAHLLOKOSA-N 390.530 4.304 0 40 GIAB COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1 19555897 HNIGCSMSFLMAEM-UHFFFAOYSA-N 390.443 4.034 0 40 GIAB Cc1nn([C@@H](C)CC(=O)N[C@@H](c2ccncc2)c2cccs2)c(C)c1Cl 19577553 HUJRZQUXFLGYSG-BUXKBTBVSA-N 388.924 4.467 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)cc2c1C 19582649 XOBKGTOESBWCCG-QGZVFWFLSA-N 392.503 4.418 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)COc1ccc(OC)cc1 20050490 VVVLJGAOHNMIAM-KUHUBIRLSA-N 377.868 4.090 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)C2CC2)n(CC(C)C)c1C 20723723 IBMHCBWZRWEKCJ-UHFFFAOYSA-N 392.496 4.081 0 40 GIAB CN1CCCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1 22002223 OEYDBWKMXFZENQ-GOSISDBHSA-N 381.907 4.298 0 40 GIAB Cc1sc2ncnc(N3CCC(C(=O)Nc4cccc(F)c4)CC3)c2c1C 22390969 NMYSUEMQOFYNRX-UHFFFAOYSA-N 384.480 4.302 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSCc2ccc(Br)cc2)c1 22667370 IKVUSUQXBQHXFC-UHFFFAOYSA-N 393.306 4.279 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)NC[C@H](c1ccccc1)N1CCCC1 23074986 BTHZOKWZOILXDE-OAQYLSRUSA-N 389.499 4.228 0 40 GIAB CC(C)c1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 23211922 NPFBCXJJYWMODU-NRFANRHFSA-N 388.939 4.025 0 40 GIAB COCCN(Cc1nnc(-c2cccs2)o1)Cc1nc2ccccc2s1 24602101 VKLPDDBTKNANMF-UHFFFAOYSA-N 386.502 4.056 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3ncccc23)N2CCCCC2)cc1 24969597 SYEVKIISWQNIJY-QHCPKHFHSA-N 389.499 4.200 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C)cc1 26336111 HJQHCNQQVPLFLW-UHFFFAOYSA-N 394.450 4.054 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc2oc(=O)ccc2c1 32601422 QGZQVYHQQDRQKE-UHFFFAOYSA-N 383.469 4.058 0 40 GIAB CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c(C)n1 36617094 WCPQAOWYTIUOBF-UHFFFAOYSA-N 397.426 4.246 0 40 GIAB COc1ccc(-c2nnc([C@H]3CCCN(C(=O)c4cccs4)C3)s2)cc1 36705207 ATCHDMSFPQSERJ-AWEZNQCLSA-N 385.514 4.295 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)c2cc(-c3ccco3)on2)C1 40091127 OHKUUEBOOGSCIV-GASCZTMLSA-N 393.443 4.305 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1 40121974 WZEXLJNFTVYQDM-ZDUSSCGKSA-N 378.394 4.164 0 40 GIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2ccccc2OC)CC(O)=N3)cc1 40309182 NXLKVJMCYPKRAR-INIZCTEOSA-N 392.411 4.316 0 40 GIAB biogenic NC(=O)c1cccc2c1CCCN2C(=O)c1csc(-c2ccc(Cl)cc2)n1 41578878 PVZFRXITMGZQRY-UHFFFAOYSA-N 397.887 4.155 0 40 GIAB COc1cc(Cl)ccc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 44836880 OSPCRVVKECSVGH-UHFFFAOYSA-N 379.199 4.409 0 40 GIAB CSc1cccc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)c1 44841525 CEHVZEMTZQQRSF-UHFFFAOYSA-N 384.501 4.070 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1cnc(-c2ccccc2)s1 49636064 UOKLCVYDPPKOPV-UHFFFAOYSA-N 378.453 4.190 0 40 GIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4c(F)cccc4F)cc3c2C1 65603685 VBTDYKYEGMEJMZ-GFCCVEGCSA-N 398.409 4.366 0 40 GIAB CCc1ccccc1Nc1nc(C)c(C(=O)NCc2ccc3c(c2)OCO3)s1 71326540 OTUUGMFCPFHUFZ-UHFFFAOYSA-N 395.484 4.416 0 40 GIAB Cc1nc(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(Cl)cc3)C2)co1 72363268 HVTPTZNKDDCNMV-AWEZNQCLSA-N 398.850 4.239 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2c(F)cccc2OCc2ccccc2)cs1 78813708 JCIITFBTROWGLA-UHFFFAOYSA-N 385.420 4.072 0 40 GIAB COc1ccc(CC(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1 90608101 MMHMDVCRSLJPOO-UHFFFAOYSA-N 376.547 4.034 0 40 GIAB CCOc1ccc(-c2nc(N(CC)CC)sc2CC(=O)O)cc1OCC 95097220 AKAJVMCQRPJZMA-UHFFFAOYSA-N 378.494 4.081 0 40 GIAB Cc1ccc(F)cc1NC(=O)NCC1(N[C@H](C)c2ccccc2)CCOCC1 95959309 APBYUMIWNSZNLZ-QGZVFWFLSA-N 385.483 4.156 0 40 GIAB O=S(=O)(Nc1cccc(F)c1)c1ccc(Br)c(C(F)(F)F)c1 98072733 GUXKCYRZOKWMEV-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](N3CCC(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 100238014 SWOSSXSWZTTXNW-NRFANRHFSA-N 396.918 4.235 0 40 GIAB COc1ccccc1NC(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccccc1 100424557 SOHBNCFTBILAKK-WOJBJXKFSA-N 379.504 4.402 0 40 GIAB CC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccc(C)c(C)c1 219284419 GZNBMJRCFPCIOM-GOSISDBHSA-N 394.924 4.209 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(C)n(CCOC)c3C)N21 222693996 RFEGYSZMCYBGIJ-FFZOFVMBSA-N 384.549 4.126 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1(c2ccccc2)CCOCC1 223249606 NXLNVANNEAGBBE-FQEVSTJZSA-N 379.500 4.462 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1OC 223325914 BJUKTJLNTZMIND-KRWDZBQOSA-N 397.515 4.099 0 40 GIAB CCC[C@@H](C)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224272145 PYHWNBLLZLLKSB-CQSZACIVSA-N 394.924 4.084 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224547490 GIZIOXSVMQAPHX-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1cccc(CN2CCCC2)c1 224636301 BQWHGXKIUFJWOQ-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc1 224859389 GLMIIDPSIJHWKF-UHFFFAOYSA-N 394.427 4.083 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N4CCCCC4)cc3)ccc21 225097492 HDDIYCRQXJADGW-UHFFFAOYSA-N 381.501 4.326 0 40 GIAB COc1ccc(C[C@@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c(OC)c1 225112551 RMVHYTANIDUDAW-JOCHJYFZSA-N 378.424 4.446 0 40 GIAB Cc1ccc(C(=O)N[C@@H](C)C(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 225199957 SVHWLIALQQKFJW-KRWDZBQOSA-N 388.533 4.187 0 40 GIAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225618948 GNTBARDQRCIOOE-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB COC(=O)c1cc(NC(=O)C2(c3ccccc3F)CCCCC2)ccc1OC 225760770 PINPEQDXNXAIHW-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)c2ccc3ccccc3n2)n1 257274676 NMBNCMBTZJGLMI-HXUWFJFHSA-N 388.515 4.323 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)c3cc[nH]n3)C2)CO[C@H]1c1ccc(F)cc1 257284527 PDAUIXAZATVRKF-RCZSKKKRSA-N 385.483 4.205 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)CC1 257310444 UFCLHBIXECGMGI-GNJRFXKQSA-N 384.564 4.061 0 40 GIAB O=C(c1ccccn1)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](Cc2ccccc2)C1 257321578 WCFLEWRTUOGTSD-SIKLNZKXSA-N 389.474 4.406 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@H]1CCc2cccc(O)c21 551479371 QHIJNQSBSPSUGJ-MBSDFSHPSA-N 383.451 4.204 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cccc(F)c1)C[C@H](c1ccccc1F)CC2=O 618257524 YYFSNZPFCUPEHU-LBPRGKRZSA-N 390.393 4.194 0 40 GIAB C[C@@H]1NCCO[C@H]1c1ccc(-c2cc(F)ccc2OCC2CCOCC2)cc1 629695090 AIEOUUQSXPVMLF-QMHKHESXSA-N 385.479 4.348 0 40 GIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCCc1ccc(F)cc1 1548347963 AXLRMHHPBIWYLC-UHFFFAOYSA-N 394.490 4.233 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1OC 793551 OMYIVKLMTDRLET-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2cccc(Cl)c2)NC(=S)N1 1248958 BIWDUDUTMNODFO-GOSISDBHSA-N 385.920 4.388 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)CCN2CCCC[C@H]2c2cccnc2)cc1 1322678 FSEOKQLHVDXJFI-NRFANRHFSA-N 386.561 4.380 0 40 GIAB biogenic O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCc2ccccc21 1329755 QHTXQKGDZBPPFF-UHFFFAOYSA-N 386.480 4.306 0 40 GIAB CCc1cc2ccc(C)cc2nc1SCC(=O)NCc1ccc2c(c1)OCO2 1340018 REQZBEOODZFXDX-UHFFFAOYSA-N 394.496 4.243 0 40 GIAB Cc1cccc(Cn2c(C(F)(F)F)cc(=O)n(-c3ccc(Cl)cc3)c2=O)c1 1394897 KTPRWRDSNKEQTN-UHFFFAOYSA-N 394.780 4.028 0 40 GIAB CCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1 1415739 FIEKQDZKNDYKFW-UHFFFAOYSA-N 385.342 4.330 0 40 GIAB C[C@@H](O)c1nc2ccccc2n1C[C@@H](O)Cn1c2ccccc2c2ccccc21 2090678 IMUBNGSMXHZEDS-SJORKVTESA-N 385.467 4.259 0 40 GIAB biogenic CCCCNC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2290880 CAVGFELEVSKETH-UHFFFAOYSA-N 393.878 4.339 0 40 GIAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1 2474735 YRADGWZWPGLRDN-WBVHZDCISA-N 392.425 4.478 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC 2664040 ISHFCLFRCOONAQ-INIZCTEOSA-N 399.560 4.431 0 40 GIAB Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c1 2682794 PSXLLAACLLNANF-ZDUSSCGKSA-N 396.771 4.058 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1C[C@H]1CCCO1 3052100 SCQLVYQNYYZXHS-OAHLLOKOSA-N 388.439 4.146 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCC(=O)c1cccs1 3240080 XCHMIUJHOOZZTM-VYDXJSESSA-N 380.506 4.258 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1 4677984 JIWIYUPUJLAILZ-UHFFFAOYSA-N 389.480 4.374 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816732 JWPGWZMHLYBKIN-VQTJNVASSA-N 376.460 4.010 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)CC(C)C)c3ncnn32)cc1 4816742 LCVFAQIDMALGTQ-NHCUHLMSSA-N 390.487 4.400 0 40 GIAB CCc1nc2sc3c(c2c2nnc(SCc4cccnc4)n12)CCCC3 4848083 HYXORNLRMVUEKW-UHFFFAOYSA-N 381.530 4.468 0 40 GIAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C(C(=O)Nc1ccccc1)=C(C)N2 4933004 XJHJYNBIWWHFKT-KRWDZBQOSA-N 395.463 4.067 0 40 GIAB COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3-c3ccccc32)cc1 5049535 PDGVITQUZRCXTG-NRFANRHFSA-N 391.492 4.113 0 40 GIAB O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1cnc2ccccc21 5268531 RKJXATRZEZFCIX-HXUWFJFHSA-N 394.421 4.482 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2cccc(Cl)c2)c1=O 5270655 JSQSSOQYZJSFGK-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB CCc1cccc2c(C(=O)CSc3nncn3-c3cccc(OC)c3)c[nH]c12 5895451 TWCGXFVUGOSRLN-UHFFFAOYSA-N 392.484 4.295 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 6204802 GQGMHXAMFJWSIH-QGZVFWFLSA-N 388.533 4.331 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)c(Cl)c1 6767907 MLZNZFIJRLCZIO-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB CCCC(=O)Nc1ccc(OCC(=O)Nc2cc(F)ccc2C)c(C(C)=O)c1 6940746 JRIQZDLPAFUHHS-UHFFFAOYSA-N 386.423 4.093 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 7255290 CKSXSFLLBHEGSR-BJMVGYQFSA-N 377.799 4.073 0 40 GIAB O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)c2ccccc12 7264195 PTTASGMFKRLBFY-UHFFFAOYSA-N 379.799 4.085 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1 7599308 GUOMCDLHXYZBOU-UHFFFAOYSA-N 398.465 4.212 0 40 GIAB CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1C1CC1 7618070 QVAKQTLJEQYTSR-UHFFFAOYSA-N 392.528 4.173 0 40 GIAB Cc1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)cc1 7723302 HYTSTMNBQZXNIW-UHFFFAOYSA-N 399.497 4.162 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1-c1ccccc1)c1cccc2ccccc12 8211109 AOEFHASJENCXEY-MRXNPFEDSA-N 388.496 4.390 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2csc(-c3cccs3)n2)CC1 8315930 CCMRZBAPLCVBHK-UHFFFAOYSA-N 397.525 4.363 0 40 GIAB CCn1nnnc1NCc1cccc(OCc2ccc(Cl)cc2Cl)c1 8340103 AITVDFFZIRGYCR-UHFFFAOYSA-N 378.263 4.191 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OC(C)C)c(OC)c1 9056108 NPLBTAPRUWEYCM-UHFFFAOYSA-N 386.444 4.441 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc3c(c2)OCCCO3)cs1 9156417 QVONXYMGVKOTFD-UHFFFAOYSA-N 396.468 4.444 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)cc1 10331979 VKWUGPFGPHNLEV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1cc2ccccc2oc1=O 11025848 PFBIEXISIRVHON-UHFFFAOYSA-N 380.787 4.031 0 40 GIAB Cc1ccsc1CN(C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11550377 JPXYHKGJQGKDLS-UHFFFAOYSA-N 383.473 4.243 0 40 GIAB CC(=O)Nc1nc2ccc(C(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)cc2s1 12322067 DIXCJJRHFKLUSR-LBPRGKRZSA-N 392.484 4.097 0 40 GIAB CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccco3)nc21 12396299 XNKXLTYZVVZUOB-UHFFFAOYSA-N 379.338 4.151 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NC4CCCC4)cc3)coc2c1 12442580 CJJGANTYHHFZFS-UHFFFAOYSA-N 379.412 4.266 0 40 GIAB biogenic CCOC(=O)c1ccoc1COC(=O)c1ccccc1NC(=O)c1ccsc1 12717699 ADLWGOZYMQKPPQ-UHFFFAOYSA-N 399.424 4.127 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc3c2CCCC3)c1 12741584 VLMUWTUJVXTGDX-UHFFFAOYSA-N 378.501 4.434 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1C 12902069 FBIFVVKCXXEIGT-WIYYLYMNSA-N 394.515 4.089 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCCN1C(=O)c1cccs1 12912948 YMHQFAKXQZZXAH-AWEZNQCLSA-N 398.406 4.280 0 40 GIAB Cc1cc(NC(=O)CN(C)Cc2cccc(Cl)c2)n(-c2ccccc2C)n1 12943712 QURYUMUXPGEPHS-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(Cl)c1 13127083 LGWWGJBLIPVTTH-FQEVSTJZSA-N 397.862 4.017 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)cc1 15348750 IMYXMUPVGSOFCO-UHFFFAOYSA-N 394.496 4.097 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@@H](c2cccnc2)c2cc(C)ccc2C)c1 15839865 CCDBSIULZBJMTP-QFIPXVFZSA-N 376.456 4.235 0 40 GIAB CNC1CCC2(CC1)CN(Cc1ccc(C)cc1OC)Cc1ccccc1O2 19134147 COGJYTNFTPCMHZ-UHFFFAOYSA-N 380.532 4.299 0 40 GIAB Cc1cc(I)ccc1NC(=O)[C@H](C)Oc1ccccc1C 20456480 MGJQISPZZJUOBF-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB CC[C@H](NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 20488728 MQKSOGCKCGNULJ-KDOFPFPSSA-N 389.517 4.461 0 40 GIAB O=C(O)/C(=C/c1cccc2c1NCCC2)C[P@@](=O)(O)CCc1ccccc1 20731831 JVVJCJWNJFRCGS-XMHGGMMESA-N 385.400 4.026 0 40 GIAB CCOc1ccc(C(=O)NC[C@H](c2ccco2)N2CCc3ccccc3C2)cc1 22906990 WWPNSDLBHVTVIS-JOCHJYFZSA-N 390.483 4.208 0 40 GIAB COc1ccc2nc(N(CCn3cccn3)C(=O)c3cccc(C)c3)sc2c1 23144810 BETIBXKGMMJANB-UHFFFAOYSA-N 392.484 4.157 0 40 GIAB Cc1cc2occ(CC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)c2cc1C(C)C 24020706 AFCYRZMXXBHMGF-UHFFFAOYSA-N 390.439 4.272 0 40 GIAB NC(=O)c1ccc(CN[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 25049304 QYOIICGXWCXMJN-FQEVSTJZSA-N 382.410 4.266 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2ccc3c(c2)CCCC3)N2CCCC2)c1 27341585 DXMCUFJDTLNULJ-HSZRJFAPSA-N 378.516 4.141 0 40 GIAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 27824469 AEEBBLMMEQYHIX-GASCZTMLSA-N 389.945 4.015 0 40 GIAB CC(C)c1ccc(-c2csc(NC(=O)c3n[nH]c(=O)c4ccccc34)n2)cc1 29240845 UKFKJMQXEZZURF-UHFFFAOYSA-N 390.468 4.422 0 40 GIAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)C1CCN(C(=O)C2CC2)CC1 30317032 HKQKDZPVAQMQPW-GFCCVEGCSA-N 383.319 4.161 0 40 GIAB O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc2[nH]ccc2c1 32090378 HMWYVMYVWXRYRQ-UHFFFAOYSA-N 394.438 4.122 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1Cc1ccc(F)cc1 32777170 JDOORTPLFGWEOT-UHFFFAOYSA-N 388.826 4.314 0 40 GIAB Cc1cc2occ(CC(=O)N(CCC(N)=O)Cc3ccccc3)c2cc1C(C)C 32842254 IICBEHMLSGUAQY-UHFFFAOYSA-N 392.499 4.311 0 40 GIAB CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 32975395 DYCHUJUGYBSRHC-XTQVGHSUSA-N 394.515 4.403 0 40 GIAB CN(Cc1ccco1)C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 40159303 AHUQOIBHXAFWMI-UHFFFAOYSA-N 381.501 4.095 0 40 GIAB O=c1c2cnc3c(-c4ccccc4)cnn3c2ccn1Cc1ccccc1Cl 40387670 IVGDPPRCQQIKQT-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB COCC(=O)Nc1ccc(NC(=O)c2cc(F)ccc2-c2ccccc2)cc1 44473934 WMQSCEOOUFXMOE-UHFFFAOYSA-N 378.403 4.330 0 40 GIAB COC(=O)C[C@@H](NC(=O)Nc1ccc(-c2nccs2)cc1)c1cccs1 48276290 CDMAVTCBRSHXKY-CQSZACIVSA-N 387.486 4.298 0 40 GIAB CCN(CCc1ccccn1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 48299495 AZIPJHLYKBZHBC-UHFFFAOYSA-N 392.830 4.007 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Oc2ncccn2)c1 56907104 LHGLYPABYVHCCQ-UHFFFAOYSA-N 375.306 4.420 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1OC 57180674 OAIDNLBIKBVIAQ-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB Cc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1 57315456 FNNQUQCPYBIMNJ-UHFFFAOYSA-N 391.437 4.083 0 40 GIAB CCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)cc1 58218961 MOUBMBKEGGCMDK-NRFANRHFSA-N 388.467 4.351 0 40 GIAB Cc1ccc(C(C)C)c(OC/C(O)=N/S(=O)(=O)c2cc(C)ccc2C)c1 60497555 XVSKHGOGVWDQHA-UHFFFAOYSA-N 375.490 4.459 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 60658775 MLBQLBCGRBYJAD-UHFFFAOYSA-N 378.472 4.432 0 40 GIAB Cc1ccccc1Cn1ccc2ccn(CC(=O)Nc3ccccc3C)c(=O)c21 62007351 ZGVAHLYEVWDUIK-UHFFFAOYSA-N 385.467 4.107 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccccc2o/c1=N\c1ccc2c(c1)OCO2 67296260 HRMMJOUIFSERHF-GYHWCHFESA-N 385.379 4.041 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cccc(-c3ccc(OC)cc3)n2)C1 72350281 JPDMCXVMHJAWHT-IBGZPJMESA-N 376.504 4.353 0 40 GIAB COC(=O)C1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1 79033433 SXQSSLGLXLTGHE-UHFFFAOYSA-N 387.398 4.147 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCCc2ccc(Br)cc2)C1 89212708 HBFMRIMVTMFVLR-INIZCTEOSA-N 397.357 4.228 0 40 GIAB CC[C@@H](C[C@@H](C)CO)NC(=O)c1ccccc1OCc1ccccc1Cl 95426719 RLUQYCMHJDJKRU-WBVHZDCISA-N 375.896 4.446 0 40 GIAB CCOc1ccc(CNc2ccn(-c3ncccc3C(F)(F)F)n2)cc1OC 95431127 NNTVOMUTMBLNMY-UHFFFAOYSA-N 392.381 4.306 0 40 GIAB Cc1c(F)cccc1NC(=O)NC(C)(C)COc1ncccc1Br 95456157 DPFPEXANTDGJED-UHFFFAOYSA-N 396.260 4.271 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)NCCn1ccc2ccc(F)cc21 95476449 IDIXVRJKKWXNCQ-UHFFFAOYSA-N 377.419 4.184 0 40 GIAB CN(C)CCCn1cnc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc21 95476927 XYYISFIMZBQODR-UHFFFAOYSA-N 389.503 4.041 0 40 GIAB COc1cc(CN(CCO)Cc2ccccc2)ccc1OCc1ccccc1 95481317 DEBAMFZCSGZOJL-UHFFFAOYSA-N 377.484 4.269 0 40 GIAB C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1C(=O)c1cc(N(C)C)nc2ccccc12 96004327 NCUXSCXTSMXPAR-DGGJZMOXSA-N 389.499 4.292 0 40 GIAB O=C(/C=C/c1cccs1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099871 FRRKWNXDPHIOJL-ONEGZZNKSA-N 387.555 4.295 0 40 GIAB CN1[C@H]2CC[C@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1ccccc1)C2 100742813 YWHWEOAUGFWULG-SFTDATJTSA-N 387.527 4.478 0 40 GIAB Cc1cn(-c2ccccc2)nc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C 106715510 ICUQBMLQUKOGLF-UHFFFAOYSA-N 393.397 4.205 0 40 GIAB CC(C)(CNC(=O)[C@@]1(C)CC(c2ccccc2Cl)=NO1)c1ccccc1F 141568973 KTXGAZKZEVJHNB-OAQYLSRUSA-N 388.870 4.456 0 40 GIAB CCCC[Sn]1(CCCC)OC(=O)c2cccc(OC)c2O1 195997907 XCMZNKMJIGQMJI-UHFFFAOYSA-L 399.075 4.287 0 40 GIAB CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1Cl)c1ccc(OC)c(OC)c1 219061118 USXCLVQBVIMFEJ-CZUORRHYSA-N 377.868 4.392 0 40 GIAB CC(C)Oc1cccc(CNC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 219680445 BKEXAOUZKKDQMH-AWEZNQCLSA-N 392.293 4.320 0 40 GIAB COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc2)cc1 220481993 LZOQNQGJCGNCKU-UHFFFAOYSA-N 393.355 4.431 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 222655427 SQBPNARTOHBGMH-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 222958558 BIJZHWKTKRFMJG-WOJBJXKFSA-N 380.517 4.297 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(Cc2ccccc2)CC1 223012421 AOVWVSHUFYIVRE-OAQYLSRUSA-N 386.923 4.150 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1 224114280 RGGAJWBPRQFEHA-UHFFFAOYSA-N 391.489 4.070 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 224530204 OLFNSJDENHVLHB-UHFFFAOYSA-N 381.457 4.440 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 224605810 WYMXFVSXIBKOPD-DLBZAZTESA-N 394.515 4.500 0 40 GIAB Cc1cc(OCC(=O)NCc2ccccc2CN2CCCC2)cc(C)c1Cl 224782142 WVEXQSMYSBBTMF-UHFFFAOYSA-N 386.923 4.248 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224812242 YABFAUVHLLIGHI-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC[C@@H](c2ccc3c(c2)OCO3)C1 225680045 CAYCZWNJVAUVDV-CYBMUJFWSA-N 378.350 4.456 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NCC2(c3ccc([C@H](C)O)s3)CCCC2)c1 225683762 XTFJOCOIPVWLBL-INIZCTEOSA-N 393.574 4.209 0 40 GIAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1cccc(C(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)c1 247505867 RMJCSAXLYAXDGY-NEEVBFIGSA-N 380.532 4.019 0 40 GIAB COc1ccc(F)cc1-c1ccc2nc([C@H]3CCCN(C4CCC4)C3)nn2c1 306136366 PRJHNBLRWULAFM-INIZCTEOSA-N 380.467 4.276 0 40 GIAB O=C(CSc1nc(O)c2ccsc2n1)c1ccc(Br)cc1 408596997 XRXDEJVMGCIKSC-UHFFFAOYSA-N 381.276 4.134 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 509409803 DQWMWTULWGREEG-LAQRGFTBSA-N 390.512 4.114 0 40 GIAB O=C(NCc1nccnc1-c1cccs1)c1cccc(OC(F)(F)F)c1 575619989 IMCSERSMNAGCOY-UHFFFAOYSA-N 379.363 4.034 0 40 GIAB Cc1ccc(NC(=O)N[C@H]2CC[C@@H](c3cccc(F)c3)C2)cc1C(=O)N(C)C 583061646 AFNPLZUJSYIBPS-AEFFLSMTSA-N 383.467 4.294 0 40 GIAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1nc(N2CCCC2)ncc1Cl 611791586 PRGBFYNTSZJQSC-UHFFFAOYSA-N 388.943 4.019 0 40 GIAB O=C(Nc1nc(-c2ccco2)cs1)[C@H]1CCCN1c1nc2ccccc2o1 618255109 LIKWSFUNFNBEDD-CQSZACIVSA-N 380.429 4.152 0 40 GIAB O=C1NCC2(CCCCCCOc3ccccc31)CCN(C(=O)CC1CC1)CC2 643557945 BAYXIXYEVXFBNI-UHFFFAOYSA-N 398.547 4.168 0 40 GIAB COCCN(C(=O)[C@@H]1CC[C@H]1c1ccc(F)cc1)[C@@H]1CCCc2cccnc21 1616042595 GRAPRYNDYSKRJB-PWRODBHTSA-N 382.479 4.267 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 866620 KCUOVSVFHCHFRE-AYIBLLACSA-N 393.486 4.295 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(C)=O)c1C 939138 WSPYULZRNTXEFF-UHFFFAOYSA-N 395.864 4.107 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)c1cc(=O)c2cc(Cl)ccc2o1 1611343 VCLDEQIZVKXPBB-UHFFFAOYSA-N 383.816 4.217 0 40 GIAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1 2656319 IGDIDTMKMWDQQY-INIZCTEOSA-N 388.419 4.354 0 40 GIAB O=C(COC(=O)c1ccccc1Br)c1ccc(OC(F)F)cc1 3242670 GHCQMEIHUHKEPS-UHFFFAOYSA-N 385.160 4.090 0 40 GIAB CCCCn1nc(C(=O)N[C@H]2CCCc3ccccc32)c2ccccc2c1=O 3361068 BYOLIINPBKIANE-FQEVSTJZSA-N 375.472 4.004 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(NCc2ccccc2)s1 3370989 MJJNFMGVQPVIBU-KBPBESRZSA-N 376.551 4.032 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 3413733 QCIAKYXRDCIWGZ-RVKKMQEKSA-N 384.549 4.178 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccnc2)N1Cc1ccco1 4080140 KPYYCNSYYJZTSF-GOSISDBHSA-N 392.798 4.180 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 4132588 OBLMZWLPSYRXTI-UHFFFAOYSA-N 383.517 4.106 0 40 GIAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)Cc3ccccc3)nc12 4359747 MPLLVNFWQMWBEW-UHFFFAOYSA-N 397.544 4.222 0 40 GIAB CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1 4359768 HZCJTRDLPBZXNQ-MDZDMXLPSA-N 389.521 4.495 0 40 GIAB CCCCCCC1=NN(C(=O)COc2ccccc2C)[C@](O)(C(F)(F)F)C1 4565440 OOZCZCWPOOAEQW-GOSISDBHSA-N 386.414 4.183 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=O)N1c1ccccc1 4721218 DJXILRCSSCKBJQ-HOCLYGCPSA-N 389.274 4.032 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1C 4860740 JIOYEYGILJFTMF-UHFFFAOYSA-N 396.394 4.133 0 40 GIAB CCOc1ccc(CC(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1 5137466 NLGVCHPWGVGXQV-UHFFFAOYSA-N 384.476 4.249 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1 5689501 LFJCFNFKTLSVBY-UHFFFAOYSA-N 388.895 4.283 0 40 GIAB C[C@@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1cccc2ccccc12 6612417 BJFCOMGEOAPOCN-LLVKDONJSA-N 388.217 4.379 0 40 GIAB O=S(=O)(Nc1ccc2[nH]ncc2c1)c1cc(C(F)(F)F)ccc1Cl 7050441 GZMJZUXDQJYLFH-UHFFFAOYSA-N 375.759 4.036 0 40 GIAB O=S(=O)(c1ccccc1Cl)N1CCC[C@@H]1c1nc2ccccc2s1 7217444 ODXGWUYWHCWXNK-CQSZACIVSA-N 378.906 4.476 0 40 GIAB O=C(NCCCc1nc2ccccc2n1C[C@@H]1CC1(Cl)Cl)c1ccco1 7547189 HZRCPQKYPMTQIS-ZDUSSCGKSA-N 392.286 4.186 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 7910182 KDDCMMSAAQDUHH-UHFFFAOYSA-N 387.483 4.083 0 40 GIAB CCOC(=O)c1sc2ncnc(Oc3ccc(-c4nnco4)cc3)c2c1C 8777311 VUCRXTUKMOUWKJ-UHFFFAOYSA-N 382.401 4.019 0 40 GIAB COc1ccc(-c2cn3c(C)c(C(=O)NCCc4ccccc4)sc3n2)cc1 9569654 ZFEHHLMRLNYWFY-UHFFFAOYSA-N 391.496 4.352 0 40 GIAB biogenic O=C(Cc1ccc(Cl)cc1)Nc1nnc(CCCOc2ccccc2)s1 9698641 QORDDHPVTAUMJM-UHFFFAOYSA-N 387.892 4.384 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc(F)c3)ccc2C)cc1 10315090 AKVIJCBLMASBTF-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1c(Cl)cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1Cl 10772116 MUEJHNZNWXVNDG-UHFFFAOYSA-N 393.270 4.281 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc(F)c(F)c1 11834958 FPDAFGXYNKYDIV-UHFFFAOYSA-N 393.440 4.306 0 40 GIAB CC[C@@H](CO)NC(=O)C1(Cc2ccccc2-c2ccc(C)cc2C)CCOCC1 12231604 QDIBTIIPWSQKDR-NRFANRHFSA-N 395.543 4.197 0 40 GIAB COc1cccc(C2=NN(C(=O)C(C)(C)C)[C@@H](c3ccc4nccnc4c3)C2)c1 12322845 WWASMHSAUOKKIE-OAQYLSRUSA-N 388.471 4.362 0 40 GIAB COc1ccc(-c2nnc3ccc(Oc4ccc(OC)cc4SC)nn23)cc1 12390658 BLIVKPKNBRBISA-UHFFFAOYSA-N 394.456 4.323 0 40 GIAB Fc1cccc(-c2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c1F 12409036 IODLIUXEULAWNH-UHFFFAOYSA-N 381.367 4.453 0 40 GIAB CCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(C)cc2)c2ccccc21 12412013 KOBUYOSNRTVJOR-XMMPIXPASA-N 383.451 4.287 0 40 GIAB C[C@@H]1CCc2ccccc2N1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 12522611 WALUIDFALWDIIC-CYBMUJFWSA-N 382.464 4.271 0 40 GIAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1 12765034 JFZLOFWMKABLNM-SDNWHVSQSA-N 398.528 4.003 0 40 GIAB Cn1c(SCCC(=O)O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 12786818 GOQDXKNRGOFRQF-GFCCVEGCSA-N 379.551 4.261 0 40 GIAB CN(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)C1=CCCC1 12854960 AMLRSTLCMQFEPG-UHFFFAOYSA-N 394.500 4.205 0 40 GIAB Cc1c(CC(=O)Nc2cccc3ncccc23)c(=O)oc2cc(O)c(Cl)cc12 13550443 LMEFDCXVLWCHLD-UHFFFAOYSA-N 394.814 4.190 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 13710779 QYFDEZAEMILBFF-SFHVURJKSA-N 380.488 4.336 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711957 IRRCVEVYNMDBEC-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC(=O)c1cccc(OCCCN2CCN(c3nsc4ccccc34)CC2)c1 13729843 QLASVIKEYBIVJM-UHFFFAOYSA-N 395.528 4.090 0 40 GIAB CC(C)c1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1 13774158 FOUGXEPYQFMQRP-BOPFTXTBSA-N 381.888 4.143 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC 15008480 MNIWZHXVMWEFGB-WOJGMQOQSA-N 399.468 4.257 0 40 GIAB CCOc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1 15228874 NYLAWQJVIDFLLX-UHFFFAOYSA-N 395.513 4.477 0 40 GIAB C[C@@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 17959875 HFYZZPVYAGYFAH-QGZVFWFLSA-N 398.462 4.217 0 40 GIAB Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccc(Cl)c(Cl)c1)CC3 19240306 QUVPXXIHFNKJCN-UHFFFAOYSA-N 394.327 4.132 0 40 GIAB COc1ccc(-c2cc([C@@H]3CCCCCN3Cc3cnn(C)c3)no2)cc1OC 19290700 HIGQEQFGXRCZKO-IBGZPJMESA-N 396.491 4.210 0 40 GIAB Cc1cc(C)n(C2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)n1 19658822 DFNJPWZJMLHWFF-UHFFFAOYSA-N 375.900 4.152 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCCc2ccc(F)cc2)cc1OC 20111627 IHHZYTCPOAPDTI-AWEZNQCLSA-N 377.481 4.073 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)NC4CCCCCC4)c(=O)n23)cc1 20767984 AMRDOKHNJWEWOA-UHFFFAOYSA-N 381.501 4.184 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1cccnc1 21005604 PPHRZIBWUOZPQI-JOCHJYFZSA-N 396.450 4.421 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Oc1ccc(Cl)cc1Cc1ccccc1 21473422 WDDDKSHMHUSQBV-UHFFFAOYSA-N 377.849 4.303 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)cc1 22907686 FWHGATVURKZBNL-NRFANRHFSA-N 392.524 4.286 0 40 GIAB O=C(/C=C/c1cccs1)N(CCn1cccn1)c1nc2ccccc2s1 23144678 UOWATIMSNFKJIT-CMDGGOBGSA-N 380.498 4.301 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1 23267980 AWKWVEYFDJBTHE-HNNXBMFYSA-N 388.533 4.247 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)CNC(=O)c3ccccc3)s2)c1Cl 26038682 OASIODYWVRJCHM-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB COC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 29081598 QZYOKDNAUHRYRS-UHFFFAOYSA-N 384.819 4.353 0 40 GIAB C[C@@H](C(=O)N(C)Cc1ccc(Br)s1)n1cnc2ccccc21 31815024 UXPHDJXTAKXKLS-NSHDSACASA-N 378.295 4.080 0 40 GIAB Cc1nc(NC(=O)COc2ccccc2)sc1-c1nc(-c2ccccc2)no1 31815912 MWAVMYITHXFKRY-UHFFFAOYSA-N 392.440 4.186 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccccc2)c1)c1ccc(F)cc1 32441987 QHYOLTVNPBWHMQ-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 32945346 BXUGXHVRDOXPPR-VCBZYWHSSA-N 382.504 4.144 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 40079839 KCOWNDVQDWDHDU-CYBMUJFWSA-N 399.422 4.080 0 40 GIAB CN1CCN(C(=O)Nc2ccccc2OC(F)(F)F)[C@H](c2ccccc2)C1 40104282 JNICDVPQVFADBQ-INIZCTEOSA-N 379.382 4.106 0 40 GIAB O=C(/C=C/c1ccccc1F)Nc1cccc(NS(=O)(=O)c2ccccc2)c1 40106653 SZBXZLOPKGGTMA-BUHFOSPRSA-N 396.443 4.278 0 40 GIAB O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 40155973 HKARBGUKNAYCHK-UHFFFAOYSA-N 379.891 4.263 0 40 GIAB CCOC(=O)c1cccc(NC(=O)CCc2ccc(OCC)c(OCC)c2)c1 44847116 MYERQRLELSRRDG-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB CCc1ccc2oc(-c3cc(N4C[C@H](C(=O)O)CC4=O)ccc3Cl)nc2c1 45887618 SQJUNYKELTXSNT-GFCCVEGCSA-N 384.819 4.148 0 40 GIAB CCCn1cc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)ccc1=O 47230806 TTYKTVGWPHCPKL-UHFFFAOYSA-N 379.441 4.380 0 40 GIAB CCc1ccc([C@@H](NC(=O)C(=O)Nc2cccc3cccnc23)C(C)C)cc1 49200177 PQLMDVNLANFQIT-FQEVSTJZSA-N 375.472 4.249 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccnc(Sc3ccccn3)c2)cc1Cl 58297740 MBELNSFJMFRPEL-UHFFFAOYSA-N 391.905 4.390 0 40 GIAB CCc1nc2cc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc2o1 58406971 JAWOKANBBQOTOG-UHFFFAOYSA-N 388.349 4.397 0 40 GIAB CN(C)C(=O)CNc1nc(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3 60551921 BOEVIXXLVPUAAS-OUKQBFOZSA-N 392.528 4.241 0 40 GIAB O=C1C[C@@H](c2cccc(Cl)c2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1 66087447 PKBDOTCYGCWZKN-HNNXBMFYSA-N 384.794 4.442 0 40 GIAB COc1ccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4ccccn4)C3)n2)cc1 72349470 WKINWGMGNLUPPE-LJQANCHMSA-N 387.483 4.101 0 40 GIAB CC1=C(C)C[C@H](C(=O)N2CCC(c3ccc(Nc4ncccn4)cn3)CC2)CC1 72374362 HYWGORLAADQXKL-LJQANCHMSA-N 391.519 4.458 0 40 GIAB CNc1ncccc1CN1CCCC[C@H]1c1nc(N)ncc1-c1cccc(F)c1 72377240 AASUBIBZDYZESD-IBGZPJMESA-N 392.482 4.029 0 40 GIAB COc1cccc(CCC(=O)NCCc2nc(-c3ccccc3)c(C)s2)c1 78878752 UVLLYWIFDFGNDW-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB COc1ccc(O[C@@H](C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1 80344424 HACSIKPMDLPBSH-JOCHJYFZSA-N 393.439 4.471 0 40 GIAB Cn1cc(-c2nc(C[S@@](=O)Cc3ccc(C(F)(F)F)cc3)cs2)cn1 84318844 LXHFSHJGJCYODI-RUZDIDTESA-N 385.436 4.011 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)c1cc(=O)c2ccccc2o1 90592734 HVXPBOFEFARECR-UHFFFAOYSA-N 382.466 4.216 0 40 GIAB Cc1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccnn1C(C)C 95441009 OEYPLZKYMUWATN-UHFFFAOYSA-N 377.370 4.434 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3cc(Cn4cc(C)cn4)on3)sc2C)cc1 95974987 WPGVCDRMCDFSLD-UHFFFAOYSA-N 393.472 4.220 0 40 GIAB CCCc1cc2c(cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)OCO2 96191689 RAMLPSWDSMKHAL-UHFFFAOYSA-N 387.379 4.187 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccc(F)c(F)c2)S1 96231135 AAALQLSEUCKZOJ-LRDDRELGSA-N 393.459 4.471 0 40 GIAB O=C1OC(c2ccccc2Br)=N/C1=C/C1=Cc2ccccc2OC1 96935661 JUSKVEGFHRPXED-MHWRWJLKSA-N 382.213 4.112 0 40 GIAB COc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)C(C)C)cc1OC 97491317 GHJUCFXWWHXUEI-UHFFFAOYSA-N 376.884 4.206 0 40 GIAB O=C1COc2cc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)ccc2N1 97699668 NYDBOWCVUSLZII-UHFFFAOYSA-N 376.437 4.097 0 40 GIAB O=S(=O)(NCc1ccc([C@H](O)c2ccccc2)s1)c1ccc(Cl)s1 207971252 LWGKGWAYMAZFSO-MRXNPFEDSA-N 399.946 4.023 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 222529330 POMWEERIZXUKJG-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 222885861 JQHWEFHGNQOOMW-UXHICEINSA-N 380.492 4.394 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1 222886218 MSWYWGIDRBIRLU-SFHVURJKSA-N 375.852 4.485 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223328925 FVYICWBQYYZLEE-GOSISDBHSA-N 393.314 4.089 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2c(C)cccc2C(C)C)c1 223841242 GDZDOSXYEBWYDO-UHFFFAOYSA-N 381.881 4.359 0 40 GIAB CC(C)CSc1nnc(NC(=O)COc2cccc3c2CCCC3)s1 224203448 USULNXWLAHIYEC-UHFFFAOYSA-N 377.535 4.183 0 40 GIAB Cc1ccccc1OCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 224480928 ZKQFJZMQCDDHJP-UHFFFAOYSA-N 383.469 4.145 0 40 GIAB CCOc1ccc(C(=O)NCc2ccco2)cc1COc1ccccc1OC 224574586 AXOCVTKDACLSDV-UHFFFAOYSA-N 381.428 4.196 0 40 GIAB CN(c1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 225046054 CNSZFQSUXJCOHR-UHFFFAOYSA-N 376.275 4.427 0 40 GIAB C[C@@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(Br)cc2)N1 225341800 AOKBOQVKWUAHGN-OAHLLOKOSA-N 382.714 4.175 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Br)c(C)c1 225573763 MLZNWEJHVFKLBZ-ZDUSSCGKSA-N 378.266 4.022 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225644905 CCSLPHGYWRQOPE-PGRDOPGGSA-N 398.522 4.480 0 40 GIAB CC(C)COc1ccc(NC(=O)C2(C)COC(C)(C)OC2)cc1C(F)(F)F 225953789 WDYLSNLJNMKHAP-UHFFFAOYSA-N 389.414 4.468 0 40 GIAB O=C(O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2Cl)o1 226352935 VBZSLUAHPVKRFY-UHFFFAOYSA-N 395.795 4.238 0 40 GIAB CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1 408575255 NLJBFELGNDXUTH-UHFFFAOYSA-N 391.920 4.325 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408646872 QPYZCZQMXIDQEV-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409126874 IAJFXJBSIHXHAA-CPNJWEJPSA-N 383.469 4.257 0 40 GIAB O=C(N[C@@H]1CCCc2nc(O)ccc21)C(Cc1ccccc1)Cc1ccccc1 546671035 KBNUQFOYQVOFLQ-HSZRJFAPSA-N 386.495 4.382 0 40 GIAB O=C(N[C@H](c1ccsc1)c1cccs1)c1cncc(Br)c1 575414902 PKYKGQTUYDWLTH-CQSZACIVSA-N 379.304 4.487 0 40 GIAB Cc1cc(Cl)cc2cc(-c3noc([C@@H]4CCO[C@H]4c4ccnn4C)n3)oc12 577780874 KPSPXNJJZHIWFP-CXAGYDPISA-N 384.823 4.423 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCC[C@]2(CCS(=O)(=O)C2)C1 581411984 COQQPTOBSSFISH-QFIPXVFZSA-N 398.528 4.095 0 40 GIAB C[C@@H]1CC[C@H](C(=O)O)[C@@H](C)N1Cc1coc(-c2ccccc2C(F)(F)F)n1 1616041188 WSUHWUQQFBGSPV-BZPMIXESSA-N 382.382 4.434 0 40 GIAB CCOC(=O)[C@@H](CC)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 669240 JTDKNLSZSYBZHG-HXUWFJFHSA-N 380.440 4.413 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 976230 VHVBTOYPRLDWES-UHFFFAOYSA-N 386.908 4.099 0 40 GIAB CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C 992753 DBBRGIUVNLEJBF-UHFFFAOYSA-N 380.227 4.300 0 40 GIAB Cc1cc(NC(=O)C(Nc2cc(C)on2)(c2ccccc2)c2ccccc2)no1 2785371 NWDBJOSUKRNTEB-UHFFFAOYSA-N 388.427 4.274 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)c3cc4ccccc4o3)n2C)c1 3302465 PZJGQENWTARRSX-UHFFFAOYSA-N 379.441 4.212 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(C)c1 3324066 IKOFUUXSSOYYPC-UHFFFAOYSA-N 391.423 4.497 0 40 GIAB COc1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 3348265 LLWUXRYGQBBKEC-UHFFFAOYSA-N 396.468 4.442 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C(=O)c1c(C)n(C)c2ccccc12 4062661 GWZLNWIYFRKNCU-UHFFFAOYSA-N 385.261 4.379 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cn2N)c(C)c1 4251971 PSEYDHUYSBWNMK-INIZCTEOSA-N 380.517 4.308 0 40 GIAB COc1ccc2ccccc2c1[C@H]1N=C(O)c2c(sc3c2CCN(C)C3)N1 4311205 BHGSQUFOFNERMQ-IBGZPJMESA-N 379.485 4.327 0 40 GIAB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C)c3)nc21 4676191 QYGDSEZNWYNGSD-UHFFFAOYSA-N 391.500 4.429 0 40 GIAB COc1cc(CNc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 4741115 RKQZKOLILROSAV-UHFFFAOYSA-N 380.419 4.464 0 40 GIAB Cc1cccc(-c2cc3nc4c(c(NCCCn5ccnc5)n3n2)CCCC4)c1 4902599 UHMSTZGNONUUJR-UHFFFAOYSA-N 386.503 4.282 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C 5136570 DGQAEZIHZIPFIS-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CN(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)C1CCCCC1 5185889 OMYUVTXSWHZOHA-UHFFFAOYSA-N 377.488 4.406 0 40 GIAB Cc1cc(C(=O)CSc2nnc3n2CCCCC3)c(C)n1Cc1ccccc1 6097995 BFDXSUCGFYIPRH-UHFFFAOYSA-N 394.544 4.446 0 40 GIAB Cc1ccccc1-n1c(S)nnc1COc1ccc(Br)cc1 6268522 NRIOJXMHVRBIQA-UHFFFAOYSA-N 376.279 4.206 0 40 GIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1c(C)cc(C)cc1C)C(C)C 6778653 RSDIPBBSEHVZGU-FQEVSTJZSA-N 382.504 4.404 0 40 GIAB CCCn1c(SCc2ccccc2Cl)nc2cc(S(N)(=O)=O)ccc21 6979168 DJHBLSNCVLETMU-UHFFFAOYSA-N 395.937 4.039 0 40 GIAB Cc1nc(SCC(=O)c2ccc3c(c2)CC(=O)N3)c2c(C)c(C)sc2n1 7832800 RYBXXOXNUYLLLL-UHFFFAOYSA-N 383.498 4.086 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(OC(F)F)cc1 7987826 FZFWQRADFPAVJJ-SECBINFHSA-N 381.360 4.050 0 40 GIAB CSc1nc(C)c(CCC(=O)N(C)Cc2c(F)cccc2Cl)c(C)n1 8185031 PZHAXRNCQKYIOQ-UHFFFAOYSA-N 381.904 4.199 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(C(=O)NC2CC2)c1 8230732 OFAYZHVUZJGZCN-UHFFFAOYSA-N 395.459 4.023 0 40 GIAB O=C(NCCCc1ccccc1Cl)C1CCN(Cc2ccccc2F)CC1 9062708 LFYSQEBMGCLVKK-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB COc1cccc(C2=NC(=O)[C@@H](CC(=O)Nc3cccc4ccccc34)S2)c1 10031019 RBJHDIOCWLDBKR-LJQANCHMSA-N 390.464 4.266 0 40 GIAB COc1ccc(CNC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 11247335 UUXWVDMLCSEGKE-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB CCCOc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1OCCC 11652426 YFSNICZHOSUDIQ-UHFFFAOYSA-N 394.475 4.156 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc(N2CCCCS2(=O)=O)ccc1Cl 12195696 MXXHXJOIAIUPOZ-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB CSCc1nnc(SCc2nc(N)c3c4c(sc3n2)CCCCC4)o1 12521775 OTKRWTPQWUQCIT-UHFFFAOYSA-N 393.563 4.081 0 40 GIAB O=C(COCc1nc2ccccc2s1)N1CCC[C@H]1c1nc2ccccc2[nH]1 12580990 YFJUAPDPXGKCDC-KRWDZBQOSA-N 392.484 4.053 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 12759371 YOISYRBEYQIRSM-YRVHBARZSA-N 397.471 4.098 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12985308 UUQHBSLILPJTSD-JXOMPUQVSA-N 376.500 4.124 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(C(C)=O)cc2)cc1 12995350 COYVFPLOHJHRPB-QFIPXVFZSA-N 380.488 4.454 0 40 GIAB CCOC(=O)c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 13681805 LBCSLMYVRHWYGT-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)Cn2c(=O)n(C)c3ccccc32)cc1 14110918 XVXPCBYSOAXIAE-UHFFFAOYSA-N 387.439 4.079 0 40 GIAB COc1cc(OC)cc(-c2noc(-c3cc(-c4cc(C)ccc4C)n[nH]3)n2)c1 16846831 HJJHJKHGUOYFLX-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB CCn1nnc2cc(C(=O)Nc3ccc(Nc4ccc(OC)cc4)cc3)ccc21 17593060 AGZFKRSJFQJAQK-UHFFFAOYSA-N 387.443 4.456 0 40 GIAB C[C@H](Oc1cccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@H]3C2=O)c1)C(=O)c1ccccc1 18241648 VSUVSGHYAZPWNA-QMKUDKLTSA-N 391.467 4.262 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)C[C@H](C)O4)cc2)n1 19659646 XXUGMKSSKRLLHA-KRWDZBQOSA-N 375.472 4.085 0 40 GIAB O=C(C1CCCC1)N1CCO[C@H](c2ccc(Cc3ccccc3Cl)cn2)C1 19692842 GPTRMHPVCKNUAE-NRFANRHFSA-N 384.907 4.416 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1 20144652 NAUQXBUVVMUZTQ-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB Cc1n[nH]c(SCc2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)n1 20293650 PPBHKCOOJQUEAE-UHFFFAOYSA-N 382.489 4.445 0 40 GIAB O=C(Nc1ncccc1O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 22265123 QRCDDAVFACVRJL-UHFFFAOYSA-N 375.306 4.246 0 40 GIAB CCc1ccc(-c2nc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cs2)cc1 24659826 NYVGKCZWCLAIEA-QGZVFWFLSA-N 394.496 4.285 0 40 GIAB COc1ccccc1CCC(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24932525 YMDSOHVZVDAHJF-OAQYLSRUSA-N 389.499 4.066 0 40 GIAB COc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCS2)cc1 26506078 DQNZMCRHWCCERT-UHFFFAOYSA-N 392.427 4.089 0 40 GIAB COc1ccc(CCNC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1OC 26519326 XITVLOPNOOJLCA-UHFFFAOYSA-N 396.409 4.107 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1 26643787 ZXNYQTIDRNERJQ-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1cccc(C(F)(F)F)c1 27377500 OLRXBYMFPGIWBO-UHFFFAOYSA-N 394.393 4.109 0 40 GIAB CCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)c(Cl)c2)cc1 28184147 BJVSMZGVAZIUCW-UHFFFAOYSA-N 392.908 4.358 0 40 GIAB O=C(Nc1cccc(OC2CCCC2)c1)[C@@H]1CC(=O)N(c2ccccc2F)C1 29070507 WDXDCYPYZPDGSC-OAHLLOKOSA-N 382.435 4.139 0 40 GIAB CC1(C)CC(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)CC(C)(C)N1 29787742 DJVPNMBJEYDACW-UHFFFAOYSA-N 384.495 4.444 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2C)OCO4)c(OC)c1 31430149 CWGZLDXNHSPGLY-ILFDSTAHSA-N 397.471 4.015 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2cccc3cc(C)cnc23)cc1OCC 32909096 UVOMGXSVGIIVLK-UHFFFAOYSA-N 386.473 4.141 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1)N1CCCC1 33325102 IRLYDCUBZUNGOB-UHFFFAOYSA-N 383.835 4.058 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](NC[C@H](O)c1ccccc1)c1ccccc1 36379467 SPRHKIJSYCZQDV-JTHBVZDNSA-N 390.483 4.007 0 40 GIAB CC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ncnn12)c1ccc(C)cc1 36619395 ACTYWUSMGAOFCO-GOSISDBHSA-N 389.434 4.120 0 40 GIAB O=C(OCc1sc2ccccc2c1Cl)c1ccc(N2CCOCC2)nc1 36703829 QSVCMXRASBOWNP-UHFFFAOYSA-N 388.876 4.143 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(-n2ccnc2C)cc1 38771893 JISJNWQUWPZCHL-NRFANRHFSA-N 377.488 4.271 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2cccnc12 41157061 IIFCQQQCCDSPNX-UHFFFAOYSA-N 387.395 4.222 0 40 GIAB Cn1cc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c(-c2cccnc2)n1 58434149 CNWGBMUUGGJCRQ-UHFFFAOYSA-N 392.846 4.326 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)c1csc(Nc2ccccn2)n1 62022550 HNVXZHMJXBGFHS-UHFFFAOYSA-N 394.378 4.110 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4cc(C)nn4C(C)(C)C)cc13)O[C@H](C)C2 65589971 VYZGWQMKOBRYPV-CYBMUJFWSA-N 396.491 4.402 0 40 GIAB COc1ccc(/N=c2\oc3ccccc3cc2C(=O)NCc2ccco2)cc1F 67295585 UAOFVFALDVGHEM-LVWGJNHUSA-N 392.386 4.336 0 40 GIAB CCOc1ccc(CC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1OCC 72330911 FEOKXLCZTKVOCC-UHFFFAOYSA-N 399.487 4.134 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)c2ccccc2)n1 72354614 TZHRRWDCMJQGPA-GOSISDBHSA-N 378.863 4.357 0 40 GIAB O=C(N[C@@H]1CCN(CC(F)(F)F)C1)c1sc2cc(F)ccc2c1Cl 84459494 DSKZYWGXIKLLIB-SECBINFHSA-N 380.794 4.060 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2Nc2ccccc2)c1 89489965 MPMKFFXJDSQQRX-UHFFFAOYSA-N 381.457 4.054 0 40 GIAB C[C@@H](c1nc2ccccc2o1)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 95465894 ONHMSFRFXUPGSX-HNNXBMFYSA-N 381.451 4.056 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)cc1 95479762 NVCXOYLJNXDSIQ-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB COCc1nc(NC[C@@H](O)c2ccco2)c2c(-c3ccccc3)csc2n1 95957741 IXEFQOFJQVCCGB-OAHLLOKOSA-N 381.457 4.243 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)s1 95963842 YZINYRVVMHQZOH-SOKVYYICSA-N 399.541 4.360 0 40 GIAB CC(=O)c1sc(NC(=O)c2ccc(N3CCCC3)nc2)nc1-c1ccccc1 95989740 KFTOJQANYLYMDR-UHFFFAOYSA-N 392.484 4.260 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(Br)cc2F)ccc1Cl 96171024 VSICNAQYXYAEPO-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB O=C(OCc1nc(-c2cccs2)no1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102548771 ZJSNCDDJVPBEBY-SKLAPFLYSA-N 378.881 4.419 0 40 GIAB O=C(NCCSC1CCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 223285679 QNSUCOWCVKUQCA-UHFFFAOYSA-N 380.985 4.344 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc2ccccc2c1 223623159 FQYIQPPMWUQMTP-JOCHJYFZSA-N 379.456 4.201 0 40 GIAB CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1 224919455 ABZMOBVIRDCIJO-UHFFFAOYSA-N 392.677 4.457 0 40 GIAB Cc1cccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c1C 225727251 VMNCAOCABRVNDJ-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB COC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C 225807654 GXSMBPXWKGCPMQ-YCRPNKLZSA-N 377.481 4.042 0 40 GIAB CCc1ccc(CC)c(CNC(=O)COc2ccc(Br)cc2)c1 225810325 RKUUHFVPNLCREW-UHFFFAOYSA-N 376.294 4.269 0 40 GIAB CCc1ccc(C(=O)Nc2cc(Br)c3nc(NN)sc3c2)cc1 226309578 SLFIIMHHKKENFI-UHFFFAOYSA-N 391.294 4.159 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 245226445 XGSWUYDZIAKHAF-NGRIMYGSSA-N 387.483 4.099 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2cccc(F)c2F)O[C@@H]2C[C@H](C)CC[C@H]21 257329654 XKVYBWDAJYFCOC-IDRAQACASA-N 381.463 4.142 0 40 GIAB c1cncc(-c2ccc3c([C@H]4CCCN4Cc4ccc5c(c4)OCO5)ncn3c2)c1 306128532 HCYUPPBNCDHWTR-HXUWFJFHSA-N 398.466 4.462 0 40 GIAB COc1ccc(-c2ccc(OC(=O)c3ccc(Br)cc3)nn2)cc1 408527534 FZIGIGBIBJSCHZ-UHFFFAOYSA-N 385.217 4.134 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccccc2C)o1 408636794 CJCPPQZOOOBUJW-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB CCCSc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408751008 VIWAIRCCKGFGJM-DPDCMNJDSA-N 388.514 4.260 0 40 GIAB O=C(Nc1cccc(-c2ccccc2)c1)N1CCC[C@H](N2CCCC2=O)CC1 561139449 GQQXXCSJUSANCH-NRFANRHFSA-N 377.488 4.362 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccccc2Cl)cc1Br 881895 FTBDFNHBZFXPMZ-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB COc1ccc(/N=c2\scc(-c3ccccc3OC(F)F)n2CCO)cc1 1009659 NXXFIUBUFIETQU-QOCHGBHMSA-N 392.427 4.051 0 40 GIAB CCN(CC)CCOC(=O)[C@H](C)c1cccc2c(=O)cc(-c3ccccc3)oc12 1582682 GXPADXQOJKKKOW-QGZVFWFLSA-N 393.483 4.449 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1nc2ccc(F)cc2s1 1853297 VXVSYRGDFADHHJ-UHFFFAOYSA-N 381.226 4.215 0 40 GIAB C[C@H](O)c1nc2ccccc2n1C[C@H](O)Cn1c2ccccc2c2ccccc21 2090671 IMUBNGSMXHZEDS-DLBZAZTESA-N 385.467 4.259 0 40 GIAB biogenic CCCCc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1 2380185 FVEROROZEXRXFP-UHFFFAOYSA-N 387.553 4.113 0 40 GIAB CCCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 2416853 ARLOLWZLRYANFW-UHFFFAOYSA-N 390.534 4.484 0 40 GIAB CCOC(=O)[C@H]1c2ccc(Br)cc2CCN1c1ccc(F)cc1 2527032 ZAMMVVLIMMMOPC-QGZVFWFLSA-N 378.241 4.255 0 40 GIAB COc1ccc(C(=O)CSc2nnc(NC3CCCCC3)s2)c(OC)c1 2647270 ZOPSAFDYCUZOHX-UHFFFAOYSA-N 393.534 4.275 0 40 GIAB COc1ccc(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCCC2)cc1 3211479 PRNFUCRCPWUKRP-KSSFIOAISA-N 375.563 4.269 0 40 GIAB CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 3250316 KZZYGCFQJJKOJT-SNVBAGLBSA-N 384.379 4.006 0 40 GIAB O=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccc2c(c1)OCCO2 3363919 MMGXKHCDOTUYFT-UHFFFAOYSA-N 389.407 4.241 0 40 GIAB COc1ccc(CN[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 3378853 JUHJUKTXCGETDZ-QFIPXVFZSA-N 376.456 4.173 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1ccc(Cl)s1 3520280 RMOJPRNOXOKVRO-UHFFFAOYSA-N 388.876 4.303 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)Nc1cc2sc(=O)oc2c2ccccc12 3653980 QBLGNRBUCRFKRT-UHFFFAOYSA-N 389.429 4.256 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCCC 4064551 JBNURVXEEZRALU-IBGZPJMESA-N 390.549 4.392 0 40 GIAB CCCC[C@H](CC)C(=O)OCCCNC(=O)[C@H](C)OC(=O)[C@@H](CC)CCCC 4429843 PIVXTLFIOLOFOJ-FHWLQOOXSA-N 399.572 4.400 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 4784313 OOSTWNDNNKUQQE-SANMLTNESA-N 399.490 4.435 0 40 GIAB C[C@H]1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl 4922133 YVRCNWKFMCSXLI-ZDUSSCGKSA-N 376.851 4.006 0 40 GIAB CC(C)Oc1ccc([C@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1 5044035 QHLPDRWQQKXOHS-CQSZACIVSA-N 396.468 4.416 0 40 GIAB Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1CNC(=O)CC(C)C 5322693 MSGIEGDESUNNAW-UHFFFAOYSA-N 387.487 4.224 0 40 GIAB CCN(CC)C(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3 5323160 XSOOGVLLRRGUMY-UHFFFAOYSA-N 386.565 4.230 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 5354893 CTYFHKNWNOQFIH-GFCCVEGCSA-N 379.378 4.482 0 40 GIAB CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccs4)cc23)C1 5508708 MNYXRAVPZVTKII-UHFFFAOYSA-N 375.471 4.450 0 40 GIAB O=C1CS[C@]2(C(=O)Nc3ccccc32)N1c1ccc(Oc2ccccc2)cc1 5665536 JWSCASBLKPZALU-JOCHJYFZSA-N 388.448 4.364 0 40 GIAB CCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(O)nn2C1CCCCC1 5673364 NZTKTVCZFDLHPS-SFHVURJKSA-N 387.505 4.267 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)cc1 5751733 FLAAMFKIXJGUHK-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB Cc1cccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C 6234472 WJMNJVMCRNAPJY-OAQYLSRUSA-N 399.446 4.116 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)c(Cl)c1 6281971 YGRYGGLEQDVNIM-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB CC[C@H](C)c1ccc(OCC(=O)Nc2nc3ccc(NC(C)=O)cc3o2)cc1 6356048 ULKMGNZBRGNDGR-ZDUSSCGKSA-N 381.432 4.317 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 6368647 DFTVWWABAWIQNC-CYBMUJFWSA-N 394.924 4.286 0 40 GIAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)CCN2CCCCC2)c2ccccc2)cc1 6522650 OIXVUQFXNMNDDH-QHCPKHFHSA-N 399.556 4.345 0 40 GIAB CC(=O)N1CCC(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1 6605955 ADJZSNJVZNNIAJ-UHFFFAOYSA-N 379.485 4.160 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 6789097 UGTLFJZVQDDJDD-UHFFFAOYSA-N 381.453 4.276 0 40 GIAB Cc1nc2ccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)cc2nc1C 6848391 AFZPXCUENYKWEF-UHFFFAOYSA-N 384.819 4.124 0 40 GIAB CCn1c(SCCOc2ccccc2OC)nnc1-c1ccc(OC)cc1 7341871 IDEBPQFFEICVKJ-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1 7881442 VCKRAEVJKYLWEP-WBVHZDCISA-N 399.874 4.124 0 40 GIAB COc1cc(Br)c(CC(=O)Nc2ccccc2Cl)cc1OC 7908629 FFDOZPLLOOQLEV-UHFFFAOYSA-N 384.657 4.301 0 40 GIAB COc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc(OC)c1 7969989 NYTRCBXRBMKOIN-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)cc1 7982554 ONWGBTSLOZOWAJ-SFHVURJKSA-N 393.483 4.030 0 40 GIAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(-c2nccs2)cc1 8072256 SJNJURFFLVADIC-HXUWFJFHSA-N 393.512 4.132 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@@H]1CCCO1 8133072 GPMXXERPVNETOS-KBPBESRZSA-N 399.541 4.134 0 40 GIAB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S1 8277649 JRCXKEPHFXVMPP-RIYZIHGNSA-N 389.820 4.154 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 8499417 FGKDNPWRJILRKY-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2SC)cc1 11030363 BJNBQJNOZMQUNW-HNNXBMFYSA-N 386.517 4.439 0 40 GIAB C[C@H](NC(=O)[C@H](c1ccccc1)C1CCCC1)c1nc(-c2cccnc2)n[nH]1 12114769 PYRZRIURCQKAIK-HNAYVOBHSA-N 375.476 4.018 0 40 GIAB O=C1C[C@H]([C@@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)Oc2ccccc21 12237024 OYSMCDZFGNTWMJ-QVKFZJNVSA-N 392.430 4.193 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCCC1=O 12560825 SDJLMVYQUYFWAY-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB CCOc1c(Cl)cc(C(=O)NCc2coc(-c3cccs3)n2)cc1OC 12759986 MCKCKVQBGXHNHP-UHFFFAOYSA-N 392.864 4.394 0 40 GIAB COc1cc(C(=O)Nc2ccc(N3CCCC3)nc2)cc(Cl)c1OC(C)C 12781689 BRTSEHFTTCHSLZ-UHFFFAOYSA-N 389.883 4.383 0 40 GIAB Cc1cccc(Cc2cnc(NC(=O)CNC(=O)c3ccccc3Cl)s2)c1 12783830 BCKLKOQWLBJYEK-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)NCc1cccc(NC(=O)C2CC2)c1 12878812 CKICGUPXBAWHGX-UHFFFAOYSA-N 393.270 4.037 0 40 GIAB COc1ccc(CN(C(=O)c2sc(NC(=O)C3CC3)cc2C)C2CC2)cc1 12939995 DAZQQJXUOTUNNN-UHFFFAOYSA-N 384.501 4.218 0 40 GIAB COc1ccc([C@@H]2CCCCCN2Cc2cc(=O)n3cc(C)ccc3n2)cc1 12973942 CIWAWHLWWPDTOK-NRFANRHFSA-N 377.488 4.129 0 40 GIAB COc1cc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc(OC)c1OC 12995358 HMDZKCBIWIGNJB-UHFFFAOYSA-N 384.432 4.024 0 40 GIAB CCOc1ccc(-c2cc(C(=O)Nc3ccnn3C(C)C)no2)cc1OCC 13726875 LTDRTWLMAKZKKP-UHFFFAOYSA-N 384.436 4.169 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCC[C@H](C)C1 14128621 LHVGPQMULFDKFP-ZDUSSCGKSA-N 390.505 4.164 0 40 GIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 14384867 YRVFHTGBSZFQJO-GJZGRUSLSA-N 390.480 4.030 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccc(Br)cc1F 14849248 UUBFYIYWMRDTGG-GFCCVEGCSA-N 391.240 4.118 0 40 GIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(F)c3)cc2)c1 15414471 XKBDWUOVXXHUNI-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1 15964024 PTLOVEHLWJHTRI-UHFFFAOYSA-N 393.675 4.411 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnc(C(C)(C)C)nc2-c2cccs2)cc1 16311633 GLXKTYFRUFDBMZ-UHFFFAOYSA-N 376.489 4.454 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)c(C)c1 16841898 CDAIVEDEIRTMDB-UHFFFAOYSA-N 377.469 4.175 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N([C@H]1CCCN(Cc3cccs3)C1)CC2 19498326 QESXOWMXSPGDCV-WMZOPIPTSA-N 386.561 4.349 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccccc2-c2ccc(C)cc2)(C(=O)NC)C1 19501237 MABTUXPAGNCBFY-RUZDIDTESA-N 392.543 4.359 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1CCN2Cc1cccc(OCc2ccccn2)c1 19712054 WZXCAYWSLZWIMK-RPWUZVMVSA-N 393.531 4.026 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(F)c(F)c1 20737303 DWQYGBNRCIXYOX-MRXNPFEDSA-N 398.369 4.008 0 40 GIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)N2CCCCC2)n1 21524679 NJFQBFRRDFYVMH-UHFFFAOYSA-N 377.444 4.103 0 40 GIAB CCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1 21595612 KFQHUSWUBOBQRV-UHFFFAOYSA-N 389.864 4.316 0 40 GIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSc2ccccc2F)c2ccccc2N1 22240509 KWVCPQAILCUFFL-OAHLLOKOSA-N 398.381 4.224 0 40 GIAB O=C(NC1CCCCC1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 22606387 MCHUBSPFJXPFMP-UHFFFAOYSA-N 390.578 4.032 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1SC(F)F 23174962 UOAYINPXNBKUDF-UHFFFAOYSA-N 376.472 4.396 0 40 GIAB COc1ccc(-c2noc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)n2)cc1 24666580 IOOAEGUWDYFVMM-MRXNPFEDSA-N 390.443 4.266 0 40 GIAB COc1ccc(-c2cc3ncn(C[C@@H](O)c4ccc(F)cc4)c(=O)c3s2)cc1 25308427 BFMZJRUSXQGIKH-GOSISDBHSA-N 396.443 4.006 0 40 GIAB Cc1ccc([C@H](NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c2ccccc2)cc1 25904087 CKIIEBBZXKRXLH-NZQKXSOJSA-N 388.442 4.466 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cn2cc(Br)cn2)cc1 27969830 PKEICDOZLVQOJP-AWEZNQCLSA-N 396.288 4.285 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)c2cccc3c4c([nH]c23)CCCCC4)cc1 31526593 VRHWIKLGWGUGRS-UHFFFAOYSA-N 389.499 4.069 0 40 GIAB O=C(c1ccccc1)[C@@H]([C@H](Nc1ccccc1)c1ccccc1)N1CCOCC1 31962141 MCYZFIBTHIHJGW-DNQXCXABSA-N 386.495 4.424 0 40 GIAB COc1ccccc1NC(=O)CSc1ncnc2c1oc1nc(C)cc(C)c12 32095760 LHTBNANMXRJKLL-UHFFFAOYSA-N 394.456 4.127 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN1Cc1nnsc1Cl 32825521 ZXUFOMPDYCXVTN-GFCCVEGCSA-N 391.711 4.101 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1OC 38834941 FZJJVYJUEYRFGJ-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB Cc1csc(NC(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)n1 40309582 GJCCJMKGTFLEOD-UHFFFAOYSA-N 382.441 4.411 0 40 GIAB biogenic O=C(c1cc(-c2cccc3ccccc23)[nH]n1)N1CCN(c2ccccc2)CC1 44838766 SUOHSSVFFQYBDY-UHFFFAOYSA-N 382.467 4.192 0 40 GIAB O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1cc(-c2cccc(Cl)c2)on1 46814647 XOZXFBLYFPKRTC-UHFFFAOYSA-N 397.862 4.208 0 40 GIAB COC(=O)c1cc(Cl)c(NC(=O)N2CCc3sccc3[C@H]2C)cc1OC 48112889 MGZWRKMVCXCQEQ-SNVBAGLBSA-N 394.880 4.348 0 40 GIAB O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NCc1cccc(Cl)c1 51364600 YQXJXKSHVZLIPR-GOSISDBHSA-N 378.859 4.176 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc2c(c1)OCO2)CO3 54278258 RJWSZPANXUMUMF-UHFFFAOYSA-N 393.439 4.135 0 40 GIAB biogenic O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccc(F)c(C(F)(F)F)c1 63466848 UTWZZJYHIUEOOX-UHFFFAOYSA-N 382.357 4.058 0 40 GIAB C=Cc1ccc(Cn2c(=O)n(-c3cccc(F)c3)c(=O)c3sccc32)cc1 67258260 NJDRNVBNVROECD-UHFFFAOYSA-N 378.428 4.044 0 40 GIAB Cc1cccnc1Nc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)ncn1 72383447 FXGGCVJWVJRUSC-UHFFFAOYSA-N 383.496 4.113 0 40 GIAB CC(C)[C@@H](Nc1nc(-c2cccnc2)nc2ccccc12)c1nnc2n1CCC2 79063684 LLDZZQBNYLRHPG-LJQANCHMSA-N 385.475 4.039 0 40 GIAB Cc1noc(C)c1NC(=O)c1oc2ccccc2c1CSc1ncccn1 84025557 GNDKSGIKDNIIJF-UHFFFAOYSA-N 380.429 4.372 0 40 GIAB O=C(Oc1ccc(Cl)c2ccccc12)[C@H]1CCCN(C(=O)N2CCCC2)C1 95350650 XWLGXVNQMMSKJP-HNNXBMFYSA-N 386.879 4.326 0 40 GIAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 95481680 IZHZPPYEDXTXRP-KRWDZBQOSA-N 384.545 4.420 0 40 GIAB C[C@@H](CNC(=O)C1(Cc2nc3ccccc3[nH]2)CCCC1)Oc1ccc(F)cc1 95939812 XWJCFZDBRKQTTC-INIZCTEOSA-N 395.478 4.389 0 40 GIAB CCOc1ccccc1-c1csc(NC(=O)c2ccccc2OCCOC)n1 95948878 XIAULJBZAYBRIQ-UHFFFAOYSA-N 398.484 4.486 0 40 GIAB Cn1c2ccccc2c2c1cc(C(=O)NC1CCCCCC1)n2-c1ncccn1 96037298 PUBJQDZIIABQMV-UHFFFAOYSA-N 387.487 4.365 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2onc(-c3ccc(Cl)cc3)c2C(=O)O)c(C)o1 96296951 DTMBWCFDSLQPNW-SNVBAGLBSA-N 388.807 4.394 0 40 GIAB biogenic,in-vitro C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N[C@H]1CCCC[C@@H]1C 108318675 HWBFZRFLNVYRDS-QXEWZRGKSA-N 393.698 4.282 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](N5CC5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118924041 LEWNLHKUUYCCDG-DMQFDWFSSA-N 399.575 4.380 0 40 GIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 218886411 YBUYBLAFBGNFMY-UHFFFAOYSA-N 391.467 4.312 0 40 GIAB COC(=O)c1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1Cl 218930112 POIMNRLWBZTMJI-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB CCCOc1ccccc1CCCNC(=O)[C@H](CC)Oc1ccccc1OC 219563845 AYVBVIOKRXQMLB-IBGZPJMESA-N 385.504 4.390 0 40 GIAB CCOc1ccc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222655914 UBCUKUCNNCZUGC-UIAACRFSSA-N 383.517 4.468 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222747994 YJIRLCPMFCJRJU-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223178373 IOGDKKBZUQBTPH-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223762244 LMCKSSSIOXBTIE-KRWDZBQOSA-N 386.923 4.053 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225132236 CXENIQVTQUCCHO-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NCCCSC2CCCCC2)cc1 225591997 KUGFMGDQAGFUEG-UHFFFAOYSA-N 379.595 4.131 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccccc2C)ccc1Cl 225636275 UQLMSDAOFGGAKO-ZDUSSCGKSA-N 392.908 4.189 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225661574 BSFXYOKSQGCSGV-XMSQKQJNSA-N 398.522 4.399 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 225738150 NGZNQCNLHYQOHE-LJQANCHMSA-N 378.497 4.148 0 40 GIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)Cc1cccc(Cl)c1 225821327 XWTPHDDXLBJGBN-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB Cc1ccc2nc(C)c(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)n2c1 226096352 GYUPKMURIDCEMV-UHFFFAOYSA-N 389.459 4.301 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4cccc(C)n4)n3)CC2)cn1 257248809 JFHKQIBVUATGQP-UHFFFAOYSA-N 376.508 4.125 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)c1 408673585 TYJRZTUVUXLGDJ-ZLGUVYLKSA-N 388.467 4.257 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)CC 408697494 JVPFYCMTUOALJL-UHFFFAOYSA-N 390.505 4.358 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409011437 NJYRBBTXDBSTKM-RAOBZKRQSA-N 397.452 4.467 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409350219 RHJVAHTXHJXJQI-ZXYWRSMDSA-N 398.425 4.307 0 40 GIAB Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)C(=O)C2)c1Cl 524795673 GEXKVDFGRZQICF-UHFFFAOYSA-N 392.286 4.178 0 40 GIAB CC1(C)CCN(C(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)CC[S@@]1=O 565761165 VCZLIXAGUVGDEU-VWLOTQADSA-N 397.953 4.228 0 40 GIAB CCn1ncc(CN2CCC[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)c1C 585262718 XSFJNBQLONPBKG-KRWDZBQOSA-N 396.564 4.495 0 40 GIAB OCCN1CCC[C@H]1CCc1ccc(Nc2ncc(-c3ccccc3)s2)nc1 585263043 XAWYASAASJCZKP-IBGZPJMESA-N 394.544 4.338 0 40 GIAB CC(C)COc1ccc(NC(=O)N2CCC[C@@H](CN3CCC(C)CC3)C2)cn1 604908871 LZDQJLHSNBVDAK-IBGZPJMESA-N 388.556 4.092 0 40 GIAB O=c1c2cc(-c3cccs3)nn2ccn1Cc1ccc(C(F)(F)F)cc1 1889136164 MIMMVCSAQOMYGI-UHFFFAOYSA-N 375.375 4.292 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)o1 676397 LFHDJQXLAHZAAQ-UHFFFAOYSA-N 394.077 4.476 0 40 GIAB CCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)[C@](O)(c2ccc(OC)cc2)C1 799725 WISIFDIRGXMGRA-HSZRJFAPSA-N 380.488 4.450 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3cc(C)ccc3C)n2)cc1OC 2213316 SQFVNTHADNBPNK-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB CCCc1nc2oc3c(NCCN(CC)CC)ncnc3c2c2c1CCCC2 2438387 FUZUDUZVWAXAOR-UHFFFAOYSA-N 381.524 4.356 0 40 GIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NCC(C)C 2616754 WUNSUGJJWHGFFN-UHFFFAOYSA-N 376.456 4.139 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)Nc2cccc(OC)c2)cc1 3422345 ZFMDLZREYHUJCO-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NCc1ccc(Cl)cc1 3432663 ZDRNUONUQYKCNV-UHFFFAOYSA-N 394.858 4.179 0 40 GIAB C[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 3505206 UDWVLWIAEUHLJO-INIZCTEOSA-N 380.488 4.062 0 40 GIAB CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(C)=O 3657401 MXFBTMQVVPPOSZ-MHWRWJLKSA-N 385.803 4.009 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(Cl)ccc21 4193399 YLVPAFOTYHKSIQ-UHFFFAOYSA-N 389.904 4.460 0 40 GIAB COc1cc(OC)cc(-c2nnc3sc(/C=C/c4ccc(C)cc4)nn23)c1 4769853 BYOHZIQQSIGEOW-CMDGGOBGSA-N 378.457 4.349 0 40 GIAB COc1ccc([C@H](c2nc[nH]n2)c2ncc(C(F)(F)F)cc2Cl)cc1OC 5210910 CTJNKCXRNOBNKG-AWEZNQCLSA-N 398.772 4.069 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(F)c2)n1 5240964 LLBNIPBZNAOYSB-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)no1 5242613 PNQSOQGSWGMLRA-UHFFFAOYSA-N 376.441 4.324 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)OC23CCCC3)c1 5274436 FFAOGHQZSHJLTJ-GOSISDBHSA-N 392.455 4.062 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(C)n2-c2cccc(C)c2)cc1 5360298 DPGQWAQNIYLANE-UHFFFAOYSA-N 382.489 4.014 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccncc3)c2)c(C)c1 5602706 PHAUREXYWAIISC-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB CCN(CC)CCNC(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 5672145 YMRVGJRVXXEUDA-UHFFFAOYSA-N 390.940 4.120 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6549619 IYIDXLHXKPPSRO-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COc1ccc(NC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1 6623873 KPLHPLZDGNPFJV-UHFFFAOYSA-N 377.396 4.346 0 40 GIAB biogenic Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1 6778632 SETYDNZPWTUCAH-KRWDZBQOSA-N 389.293 4.151 0 40 GIAB CCOc1cc(CO)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 6959418 UJQAQGNCEPXVDJ-UHFFFAOYSA-N 384.259 4.210 0 40 GIAB O=C(Nc1cccnc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 7094501 HXYFDBRJLACWKJ-JOCHJYFZSA-N 389.480 4.108 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc(C)cc1 7308870 CDBMLLHFCOOEGG-HNNXBMFYSA-N 398.322 4.196 0 40 GIAB O=C(CN(Cc1ccc(F)cc1)C1CC1)Nc1ccc(Br)cc1 7756962 PEZOOYJHCHKBNB-UHFFFAOYSA-N 377.257 4.191 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1 7799261 ZLYXVYXFQANDSF-UHFFFAOYSA-N 386.451 4.330 0 40 GIAB O=C(COC(=O)c1sccc1-c1ccccc1)NC(=O)Nc1ccccc1F 7985486 WRRUVIKRJDGKHY-UHFFFAOYSA-N 398.415 4.059 0 40 GIAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCC(C(=O)Nc2ccccc2)CC1 8004432 QSSKTIKNRSBKCV-AWEZNQCLSA-N 382.489 4.210 0 40 GIAB CCOc1c(Br)cc(C(=O)NCc2ccccc2Cl)cc1OC 8034548 VXBJVHJVZILSDA-UHFFFAOYSA-N 398.684 4.440 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnnn2C2CC2)c2ccccc2)c1 8075420 JAVVZACSNPBFFR-SFHVURJKSA-N 379.489 4.097 0 40 GIAB COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC)cc1 8749992 YWYKPRDVVRJDSG-UHFFFAOYSA-N 377.396 4.352 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccsc1)N1CCCCCC1 8901515 OJWFFAQMIZSJEU-SFHVURJKSA-N 396.553 4.091 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 8990825 AQDYARGRDYTBCG-OAHLLOKOSA-N 395.890 4.241 0 40 GIAB CN(Cc1ccccc1Br)C(=O)CSc1nc2ccccc2o1 10140985 KZYIBEHCZXMLJU-UHFFFAOYSA-N 391.290 4.341 0 40 GIAB O=c1nc(SCc2cccc(Cl)c2)c2c(n1C[C@H]1CCCO1)CCCC2 10255579 ITONTCLCXMYQNG-MRXNPFEDSA-N 390.936 4.247 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10332758 RPAGWRLORHJHSX-KRWDZBQOSA-N 379.504 4.063 0 40 GIAB CC(C)COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1 11915555 RXZGSMXGVIDFQW-CQSZACIVSA-N 399.422 4.317 0 40 GIAB Fc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1F 12113826 JITAZZUHDAEVNS-UHFFFAOYSA-N 380.354 4.015 0 40 GIAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3c(c2)CCC3)cc1 12211323 JZVJBXWKZHPMBY-UHFFFAOYSA-N 394.500 4.134 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN2CCC(CCc3ccc(C)cc3)CC2)c1 12332483 XPJSURLITQSFDD-UHFFFAOYSA-N 393.531 4.237 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)CC1 12553717 GIBKMZIKXVSGLT-UHFFFAOYSA-N 377.410 4.100 0 40 GIAB Cc1ccc(CNC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1F 12560021 CJLBBIOGVMSLNN-UHFFFAOYSA-N 379.460 4.369 0 40 GIAB COc1cc(OC)cc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1 12620998 YNGJWWKXWQDKSY-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2nccs2)CC1 12766964 QGLWYFGPTVARDB-LJQANCHMSA-N 395.553 4.325 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccccc1NC(=O)c1cccs1 12798928 GWVIGGHFEBKIHA-UHFFFAOYSA-N 390.468 4.149 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc(C(=O)c2ccccc2)cc1 12893387 UNKIXAHDCROLKT-UHFFFAOYSA-N 398.462 4.196 0 40 GIAB CN(CCSc1cc(Cl)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1 13097632 XXNYLYAQRQJTFN-UHFFFAOYSA-N 394.327 4.454 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13685229 GDNGMJMDUUZDSS-MRXNPFEDSA-N 376.456 4.384 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 13710616 ZMJKWRGWPHECJG-GOSISDBHSA-N 386.923 4.381 0 40 GIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2F)cc1 13769703 PZJAICDTVUSXJY-XKCSPQBFSA-N 383.463 4.343 0 40 GIAB O=C(NC1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1)c1ccccc1 14244996 JDEUQBABTMSYGL-UHFFFAOYSA-N 382.847 4.121 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)c1 15540068 OZEUOKSQAMSUGS-UHFFFAOYSA-N 375.380 4.195 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(Br)c(C)c1 17080080 FXSOVLRGNVFBOP-DLTLXFJOSA-N 392.293 4.389 0 40 GIAB CC(=O)N1CCc2nc([C@@H]3CCCCN3Cc3ccc(C(C)C)cc3)ncc2C1 19453268 FSHCJJLJJOMQCF-QHCPKHFHSA-N 392.547 4.232 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@@H]2CCCN2C(=O)Cc2cccc(F)c2)n1 19558457 UICKLCACKOCFPD-IBGZPJMESA-N 394.450 4.102 0 40 GIAB Cc1noc(C)c1Cc1c(C(=O)N(Cc2ccccn2)C2CCCC2)noc1C 19580930 BULWBZUEVKRXKR-UHFFFAOYSA-N 394.475 4.159 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)N(C)C(=O)[C@H](C)O3)cs1 19796667 IMUXDGPFBWSOFS-ZDUSSCGKSA-N 393.468 4.115 0 40 GIAB COc1cccc(OC)c1/C=C/C(=O)N[C@H](C)c1cccc(Br)c1 20030276 CDXDTGMDRDKLKZ-OCHBPSSRSA-N 390.277 4.357 0 40 GIAB Cc1nc(S[C@H]2CCc3ccccc3NC2=O)nc(O)c1Cc1ccccc1 20719590 LBBXXWMEILCNJT-IBGZPJMESA-N 391.496 4.127 0 40 GIAB CCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2cc(OC)ccc21 22235812 KTHLHRDVUXVOAJ-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1cccnc1)oc1ccccc12 22466025 KLBHGOPPFKHFQS-CYBMUJFWSA-N 390.395 4.174 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(O)c3ccc(Cl)cc3n2)c1 23466516 AQTJVJYNMBXKFU-SFHVURJKSA-N 399.878 4.343 0 40 GIAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCC[C@@H]1c1ccccc1 25162837 MECVAWJEYNMDHA-HSZRJFAPSA-N 395.462 4.363 0 40 GIAB COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)[C@H]1CCCO1 28284566 GNOAEJYOWUIVGG-QGZVFWFLSA-N 385.485 4.198 0 40 GIAB CNC(=O)c1ccccc1NC(=O)c1sc2nc(C(F)(F)F)ccc2c1C 29791474 ONYBRQORFOQLLR-UHFFFAOYSA-N 393.390 4.235 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)o2)cc1 32593544 BWOPKXAWQPZHAZ-UHFFFAOYSA-N 375.833 4.327 0 40 GIAB Cc1cccc2c(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccnc12 32609544 CFYZGWWZROIQLR-UHFFFAOYSA-N 381.501 4.461 0 40 GIAB O=C(CCC(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccc(Cl)s1 32873938 SWFYSQQVCOBLAN-UHFFFAOYSA-N 389.904 4.486 0 40 GIAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3nccs3)n2n1 32875399 NGKSLOGHHHIWFO-UHFFFAOYSA-N 395.513 4.200 0 40 GIAB COc1cccc(-c2csc(NC(=O)[C@]3(C)Oc4ccccc4N=C3O)n2)c1 36353647 UZQSOGKVFYDYIY-HXUWFJFHSA-N 395.440 4.197 0 40 GIAB O=C(Nc1ccc(NC(=O)c2ccc(F)cc2Br)cc1)NC1CC1 40050289 DKXOBRKKLDUBGX-UHFFFAOYSA-N 392.228 4.124 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)N(C)Cc1ccc(C(=O)NC)cc1 40103323 CDQCKMVYZQDFEA-UHFFFAOYSA-N 387.911 4.488 0 40 GIAB O=C(CCCOc1ccccc1Br)N(Cc1cccnc1)C1CC1 48091323 KEALPLWGJQYJLF-UHFFFAOYSA-N 389.293 4.194 0 40 GIAB Cc1nc2ccc(Cl)cn2c1CNCC1(c2ccccc2F)CCOCC1 57832321 BNLPISNGOKDEFE-UHFFFAOYSA-N 387.886 4.273 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)Nc1nnc(-c2cc(Cl)sc2Cl)o1 62017499 ORWCBHIKASPQRW-UHFFFAOYSA-N 399.215 4.478 0 40 GIAB O=C(Nc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1)Nc1ccccn1 63321123 IIBFGOXXUYISMI-UHFFFAOYSA-N 392.846 4.468 0 40 GIAB Fc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3cnc4ccccc4c3)n2)cc1 67898770 OMELPJCAOWLVHY-QFIPXVFZSA-N 388.446 4.338 0 40 GIAB biogenic,in-vitro Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c1ccc(F)cc1F 69230826 QJEOURIALAUIGQ-QRWLVFNGSA-N 388.458 4.295 0 40 GIAB COc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1OC 72333547 OEKHOYBZAAENTJ-UHFFFAOYSA-N 396.516 4.338 0 40 GIAB CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72378893 VIFSFAWIKALYMJ-NRFANRHFSA-N 399.498 4.217 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cc(-c2cccnc2)on1 95350858 KPKBIWSUFZHMCS-UHFFFAOYSA-N 376.347 4.315 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCC(Cl)=C(Cl)C3)C2)c1 95464947 IPTYOJPEWXRVCN-HNNXBMFYSA-N 395.330 4.077 0 40 GIAB O=C(c1cc(-n2cccn2)ccn1)N1CCCCC[C@@H]1/C=C/c1cccs1 96008795 JDFDSSDPYQMEQW-KBOKABMXSA-N 378.501 4.427 0 40 GIAB c1ccc(Nc2ccc3nc(C4CCN(Cc5cccnc5)CC4)nn3c2)cc1 96155823 KKCQTQJMHKPRDR-UHFFFAOYSA-N 384.487 4.248 0 40 GIAB CCCCOc1ccc2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 96345720 JJXWTAYGFFGKEK-OAQYLSRUSA-N 375.465 4.210 0 40 GIAB CCOc1cccc2s/c(=N/C(=O)c3ccc(Br)s3)n(C)c12 100878924 LPGAHPFKISUHDX-BMRADRMJSA-N 397.319 4.204 0 40 GIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)/N=c3/ccccn3C)cc12 101070087 SALRKDYEMBFRNQ-FXBPSFAMSA-N 382.876 4.128 0 40 GIAB O=C(COc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Cl)cc1 102083544 OYAGMLKRHLMQBW-RTBURBONSA-N 395.842 4.057 0 40 GIAB COc1cccc(N2C(=O)[C@H]3[C@H]4CCC[C@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)c1 102977544 OHMBYDILZVAUPW-QMKUDKLTSA-N 386.451 4.347 0 40 GIAB OCCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccccc1 103678441 ZBQINZSYAQBEJC-HTXNQAPBSA-N 375.291 4.204 0 40 GIAB COc1c(Br)cc(Br)cc1C(=S)N1CCCCC1 107956332 LAULIRWWYNTXFE-UHFFFAOYSA-N 393.144 4.382 0 40 GIAB CCc1ccc(S(=O)(=O)N2CCS[C@H](c3ccccc3F)CC2)s1 219152884 KTUDTBJRJIJSSS-INIZCTEOSA-N 385.551 4.319 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222441979 AMSLBLYNMOOFJJ-CQSZACIVSA-N 393.314 4.008 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)c(Br)c1 223091717 RKOBBWXYMVFEBY-UHFFFAOYSA-N 397.272 4.271 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224149926 SQIQONGHXWEZLX-LJQANCHMSA-N 396.597 4.182 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224226040 YTZLSRGEMPGFGL-NRFANRHFSA-N 398.572 4.172 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224975097 DNGSUGITSKBGQL-MOPGFXCFSA-N 398.572 4.252 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NC2(c3ccccn3)CCCC2)c1 225864268 CZMANGNCMBYQGT-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB Nc1ccc(N2CCCC2)c(C(=O)Nc2c(F)cc(F)cc2Br)c1 226324669 MVLGFMZAVSOFCE-UHFFFAOYSA-N 396.235 4.162 0 40 GIAB Cc1noc(C)c1-c1cnc(C[C@H]2CCN(Cc3ccc4cc[nH]c4c3)C2)cn1 257298948 ROAJKCBDMRFQIF-GOSISDBHSA-N 387.487 4.294 0 40 GIAB CCCCCCOc1ccccc1/C=c1/sc2nc3ccccc3n2c1=O 408720177 YPESAPZSBGQUFN-HMMYKYKNSA-N 378.497 4.416 0 40 GIAB S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)NC1CC1 408975661 BVMFDZFEJJLTBI-UHFFFAOYSA-N 398.495 4.203 0 40 GIAB CC(C)(C)n1cc([C@@H]2N(C(=O)c3ccsc3Cl)CC23CCOCC3)cn1 527536140 OSOFJHZPRQZIOF-HNNXBMFYSA-N 393.940 4.347 0 40 GIAB CC(=O)NC1(c2noc(C3(c4ccc(F)cc4F)CCC3)n2)CCCCC1 545014580 FELLKGNIDXLDQW-UHFFFAOYSA-N 375.419 4.113 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@@H](Oc2ccncc2Cl)C1 575613497 RHYCATBEHZJUEV-CQSZACIVSA-N 395.684 4.181 0 40 GIAB CCCOc1ccc(CCC(=O)NCc2nccnc2-c2cccs2)cc1 575620977 SGQPOCDLTXNOPI-UHFFFAOYSA-N 381.501 4.243 0 40 GIAB CCOC1CC2(CCN(C(=O)c3ccccc3Nc3cccc(OC)c3)C2)C1 585082571 KHJAXPZRJDTTAK-UHFFFAOYSA-N 380.488 4.470 0 40 GIAB COc1ccc([C@@H](NC(=O)NCCn2ccc3ccccc32)C(C)C)cc1OC 604418734 SQTPITAMIIWRFZ-QFIPXVFZSA-N 395.503 4.355 0 40 GIAB O=C(Cc1ccc(NC(=O)N2CC(CC3CC3)C2)cc1)Nc1ccccc1F 621420714 RIBOYNFQOGKHPG-UHFFFAOYSA-N 381.451 4.271 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1CCCc2c(OC(F)F)cccc21 647513022 PUAUGENSXJAYQS-UHFFFAOYSA-N 388.345 4.274 0 40 GIAB COC(=O)c1ccc([C@H](OC(=O)Cc2ccc(OC)cc2C)C(F)(F)F)cc1 1127264348 CSAPGGSEWXWZJQ-SFHVURJKSA-N 396.361 4.180 0 40 GIAB Cc1ccc(OC[C@]2(O)CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)cc1C 2037913013 KNTKLIFPRGEEOZ-NRFANRHFSA-N 391.870 4.142 0 40 GIAB O=C(/C=C/c1cccs1)N[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1cccs1 1100720 LZSPGJXKYSSDEQ-SBOPJIEZSA-N 386.542 4.080 0 40 GIAB COC(=O)Cc1c(C)c2ccc(OCc3cc(C)ccc3C)c(C)c2oc1=O 2150123 HCHGSHROQRFAJN-UHFFFAOYSA-N 380.440 4.321 0 40 GIAB biogenic NC(=O)[C@@H](c1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl 3111048 KTTWJDOKZLXWIZ-NSHDSACASA-N 382.691 4.390 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(I)cc2)c1 3524144 JYBSHMGDOPBTDO-GFCCVEGCSA-N 381.213 4.006 0 40 GIAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NC1CCCC1 3528998 DHTZLHFSKWDDOT-UHFFFAOYSA-N 393.439 4.227 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccncc1 4161384 LBWOVQFYHIRCNR-UHFFFAOYSA-N 381.505 4.179 0 40 GIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1OC)OCO3 4849557 UHKPCGPEDHAVAU-UHFFFAOYSA-N 396.468 4.265 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C)cc3C)C(C)C)n2)cc1 4958735 NFDKRJKLCJCIGJ-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccnn1Cc1ccc(Br)cc1 5110360 RHAQXLIVIAOROR-DHZHZOJOSA-N 382.261 4.346 0 40 GIAB CC[C@@H]1CCCCN1C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O 6115191 GYQUTEBEUWKQQM-QGZVFWFLSA-N 395.528 4.225 0 40 GIAB CCOC(CNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC 6543353 IZBFYUGPYYMYRF-UHFFFAOYSA-N 393.568 4.435 0 40 GIAB COc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)NC2=S)cc1 6581994 DWACOPYSGXTFOZ-DHDCSXOGSA-N 379.268 4.264 0 40 GIAB COc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1Cl 6720859 WSPUJDRLACRQHK-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C 7844227 WPEIIGNDEPMAGJ-UHFFFAOYSA-N 383.473 4.031 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CC(=O)N(C2CCCC2)C1 8234467 VIOJXHAOFMTOGR-VIFPVBQESA-N 375.683 4.376 0 40 GIAB CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 8845955 STZMEPSDAFCUPW-JOCHJYFZSA-N 396.446 4.496 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1ccccc1C 8856641 KBOVAGYOCVGYFW-JLTOFOAXSA-N 394.475 4.166 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 8992047 OIRFHMDJCYCLTD-AWEZNQCLSA-N 393.443 4.030 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(C[C@@H]3COc4ccccc4O3)c(=O)c12 9836706 DXWMMNAVAXKEBI-MRXNPFEDSA-N 390.464 4.273 0 40 GIAB Cc1ccc2c(CC(=O)N3CCCc4c(C(=O)NC(C)C)cccc43)coc2c1 10650325 OEZFQNPRLDFBGH-UHFFFAOYSA-N 390.483 4.401 0 40 GIAB O=C(c1ccc(N2CCCC2=O)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 11073075 TUQPCENAVDWCBX-UHFFFAOYSA-N 385.467 4.224 0 40 GIAB O=C(N[C@@H]1CCCc2nc(-c3ccncc3)ncc21)c1ccccc1C(F)(F)F 12254323 MULMJUTXEBXXBH-GOSISDBHSA-N 398.388 4.365 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4cc3C(N)=O)C2)sc1C 12255902 BKVPCAUYJXBXTO-MRXNPFEDSA-N 393.512 4.032 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc3cc(Cl)ccc3o2)c2nccn2C)cc1 12525683 DCCXNFZIVZZIOH-IBGZPJMESA-N 395.846 4.348 0 40 GIAB Cc1nc(NC(=O)[C@]2(C)CC2(Cl)Cl)sc1-c1nccn1C(F)F 12560122 XLBZWHBHXWDSMB-LBPRGKRZSA-N 381.235 4.233 0 40 GIAB COC(=O)C[C@H](NC(=O)c1ccc(COc2ccc(C)cc2)o1)c1cccs1 12873409 OGVCQXOSMMXYRG-KRWDZBQOSA-N 399.468 4.263 0 40 GIAB C[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc2c(c1)OCCO2 12884461 IYTSFOGNTCMHBY-CYBMUJFWSA-N 375.852 4.123 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)NCC2CCCCC2)o1 12984356 GQGRXGHWJNZOJW-CYBMUJFWSA-N 393.484 4.137 0 40 GIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCCCOC1CCCCC1 12990237 SQNRJZULHHNHPM-UHFFFAOYSA-N 390.505 4.371 0 40 GIAB O=C(NCC1(c2cccs2)CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1 13804257 TXXVJHFNORDHGK-UHFFFAOYSA-N 396.434 4.334 0 40 GIAB Cc1ccc(F)c(NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 14138743 WDUDRABIEMZTBP-UHFFFAOYSA-N 377.419 4.437 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c1)C1CC1 14234841 DYPJUCFSCHQYIM-UHFFFAOYSA-N 377.425 4.260 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3[nH]ncc32)ccc1OCc1ccc(Cl)cc1 15082809 CVWKCQJQPNYYSX-OAHLLOKOSA-N 383.835 4.125 0 40 GIAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\Nc1ccc(Br)cc1 17118220 UGGIRULAKQXMTH-ZROIWOOFSA-N 377.625 4.359 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)OCc1csc(-c2ccsc2)n1 19357624 HAXSHIQREVRWIN-DEOSSOPVSA-N 377.512 4.356 0 40 GIAB CCCC(=O)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19501096 SNUDUJHNFHGCRA-GOSISDBHSA-N 387.487 4.398 0 40 GIAB Cc1nc2ccc(NC(=O)c3cc(C(C)C)nc4onc(C)c34)cc2nc1C 19663573 YMXXEVXUSVHJFO-UHFFFAOYSA-N 375.432 4.467 0 40 GIAB Cc1nc2ccc(NC(=O)c3cc(-n4cccn4)ccc3Cl)cc2nc1C 19665003 JUNCCHQBLUUISO-UHFFFAOYSA-N 377.835 4.338 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cnc(-c2ccccc2)[nH]c1=O 19937252 UPMFMSLPASZQOY-UHFFFAOYSA-N 397.434 4.268 0 40 GIAB COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2cc(-c3ccc(Cl)cc3)nn21 20732722 QIYGXVFMHCDSTG-INIZCTEOSA-N 396.834 4.384 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCCC3)c(O)n2n1 22625969 KVMUUOZITCRBHF-CYBMUJFWSA-N 383.304 4.297 0 40 GIAB O=S(=O)(c1c(Cl)cccc1Cl)N(Cc1cccnc1)Cc1ccco1 22844718 HXGOCVHARLFXMK-UHFFFAOYSA-N 397.283 4.373 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1ccc(CN2CCCC2)cc1 24115682 FBJBOGUZSYVHMA-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)CCc2ncc(-c3ccccc3)o2)cc1 24988446 SIDBPRBNFCEFOP-UHFFFAOYSA-N 391.471 4.185 0 40 GIAB COc1ccc(CCNC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 30856924 REWVGRIVYBBQTF-UHFFFAOYSA-N 386.495 4.230 0 40 GIAB COc1ccc([C@@]2(CCNCc3ccc4c(c3)OCO4)CCOC(C)(C)C2)cc1 32124373 PMHNCLPUURWNGN-DEOSSOPVSA-N 397.515 4.431 0 40 GIAB biogenic O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CC(=O)N(c2ccccc2F)C1 32674683 YVBTXBZZLCQKTF-NSHDSACASA-N 387.461 4.002 0 40 GIAB COc1ccc(OC)c(COC(=O)Cc2csc(-c3cccs3)n2)c1 32741397 SQEXZJYJBILYEM-UHFFFAOYSA-N 375.471 4.175 0 40 GIAB CCCc1cc(=O)oc2cc(OC(=O)c3ccc(NC(=O)C4CC4)cc3)ccc12 32992735 IOPZBCNZUKKEGL-UHFFFAOYSA-N 391.423 4.313 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(=O)c3cc(C)cc(C)c3[nH]2)cc1 33063696 XKEQXKOAFCIVML-UHFFFAOYSA-N 382.485 4.025 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nc3ncnn23)c(C)c1 36618929 YMJIMJPPWZPNFA-HNNXBMFYSA-N 389.434 4.038 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nc(-c3ccsc3)no2)cc1 39995489 ZKLBIGZRAZSYOJ-KRWDZBQOSA-N 383.473 4.103 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Oc3ccc(C)cc3OC)nc2)cc1OC 40090801 WXFYNQGAQOEJLA-UHFFFAOYSA-N 394.427 4.460 0 40 GIAB COc1ccccc1OCCNC(=O)CCCC(=O)c1c(C)cc(C)cc1C 40150379 MUXXKWCEBOHRNL-UHFFFAOYSA-N 383.488 4.169 0 40 GIAB CCN(C(=O)c1cc2ccc(OC)cc2[nH]1)[C@H]1CCN([C@@H](C)c2ccccc2)C1 40158082 ZSOIKDLXWXGAML-PXNSSMCTSA-N 391.515 4.474 0 40 GIAB Cc1noc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)n1 42618834 ADSPCXGDEFQDNI-UHFFFAOYSA-N 381.436 4.116 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)c2cccc(-n3ccnc3SC)c2)c1 44472691 RJPGKKVRCHTNAC-UHFFFAOYSA-N 380.473 4.195 0 40 GIAB Cc1nc2cc(F)ccc2cc1C(=O)NCc1ccc(N2CCCCCC2)nc1 48325160 KNTNWUOHVLBAJM-UHFFFAOYSA-N 392.478 4.388 0 40 GIAB COCc1ccccc1C(=O)NCc1ccccc1CN1C[C@@H](C)C[C@@H](C)C1 48325959 YMIZHDPNFSGQBK-KDURUIRLSA-N 380.532 4.241 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 48364874 VSZSNNXAUKSTIO-JXFKEZNVSA-N 396.491 4.051 0 40 GIAB CCn1c(=O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c(O)c2sccc21 49409495 ARFKAPCITCUTQE-UHFFFAOYSA-N 382.363 4.060 0 40 GIAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc1 49543858 QWMBKMFVZXSFNL-KRWDZBQOSA-N 395.846 4.495 0 40 GIAB O=C(Nc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1)c1ccco1 49634753 HJYJBOCIZYXWJB-UHFFFAOYSA-N 390.443 4.170 0 40 GIAB COc1ccc(CN(C)Cn2ncn([C@@H](C)c3ccccc3)c2=S)cc1F 54430435 BTFGZEGMTOBODA-HNNXBMFYSA-N 386.496 4.261 0 40 GIAB O=C(OCc1csc(-c2cccs2)n1)[C@@H]1CSc2ccccc2O1 58154090 BRBLTBGNIGQSJB-ZDUSSCGKSA-N 375.496 4.468 0 40 GIAB CCc1cccc(NC(=O)C(=O)NCCOc2ccc(-c3ccccc3)cc2)c1 59417403 TVJCTRMYDFPRQY-UHFFFAOYSA-N 388.467 4.050 0 40 GIAB CCc1nccn1CC1CCN(C(=O)Cc2coc3c(C)c(C)ccc23)CC1 62129900 XPLSHROZDUGWAG-UHFFFAOYSA-N 379.504 4.290 0 40 GIAB C[C@@H](OC(=O)c1cn(-c2ccccc2Cl)nn1)c1cnc2ccccc2c1 62581789 GYIRBXOSNCPLLC-CYBMUJFWSA-N 378.819 4.387 0 40 GIAB O=c1c2ccccc2c(-c2nc(-c3cccnc3)no2)cn1-c1ccc(F)cc1 67245371 QDBHBDBZBQTZQX-UHFFFAOYSA-N 384.370 4.242 0 40 GIAB Cc1ncc(CNC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)n1-c1ccccc1 72312307 LNKWZAPKHZNFBE-KRWDZBQOSA-N 382.458 4.075 0 40 GIAB Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)CC4CCCC4)C3)n2)nc1 72377971 WRHXMLNJADKICZ-SFHVURJKSA-N 379.508 4.210 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2cccc3cccnc23)S1 95473519 BEIAXBJQNSNVKX-SFHVURJKSA-N 380.473 4.375 0 40 GIAB CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1 95961174 IRHZMFZJLOPIPA-UHFFFAOYSA-N 394.500 4.233 0 40 GIAB CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 95961176 WVLFUGCNUHZOFC-UHFFFAOYSA-N 394.500 4.233 0 40 GIAB O=C(Nc1nc(C(F)(F)F)cs1)N[C@H](CN1CCCC1)c1ccccc1 97307869 DKHZGGXILTWMHP-CYBMUJFWSA-N 384.427 4.121 0 40 GIAB Fc1ccc(-c2csc3ncnc(NCCCNc4ncccn4)c23)cc1 108852510 GMOZUEJULGEXTO-UHFFFAOYSA-N 380.452 4.202 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1 223407961 IQZASWOQDRWMBD-WOJBJXKFSA-N 379.485 4.164 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 223549454 NWJMFGLNANFOND-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1 223677876 DVIDDHMBBRVCOI-JOCHJYFZSA-N 394.559 4.384 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1 223755451 YEXDAJDECYSEQZ-SFTDATJTSA-N 392.528 4.223 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(C)c(Cl)c1 224169327 JRJWUBUCWWUVIS-KRWDZBQOSA-N 377.868 4.010 0 40 GIAB O=C(COc1cccc2c1CCCC2)NCc1cccc(CN2CCCCC2)c1 224698933 GEWWBKFUYJTNGT-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB O=C(Cc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccccc1 224959542 XIVOUNOVODMMOG-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1ccc(OC)c(OC)c1 224963043 OVUMDUYHOLFNER-NRFANRHFSA-N 397.515 4.399 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc2c(c1)OCO2 225686216 WQIODCXHVLDDOF-OAHLLOKOSA-N 386.473 4.013 0 40 GIAB O=C(O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)o1 226353133 BDDDDHOMIAECEO-UHFFFAOYSA-N 377.805 4.099 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCN2C(=O)c2ccccc2F)o1 257217912 DBCDOPGARSZPIA-IBGZPJMESA-N 380.419 4.390 0 40 GIAB O=C(Nc1nccs1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 257231493 GGYRLMFJZDCSPR-UHFFFAOYSA-N 379.485 4.183 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)cc1C 408670103 IATJKFOFAGLGEU-IWMITWMQSA-N 388.467 4.257 0 40 GIAB CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC 409081449 PDMTWYRFOZRSPA-LGMDPLHJSA-N 388.533 4.217 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cn(C(C)(C)C)nn3)n2)cc1Cl 508260078 SOGFQFBGACONSB-UHFFFAOYSA-N 391.884 4.071 0 40 GIAB O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730454 JTKOQFAMGQNMDN-HNNXBMFYSA-N 385.375 4.002 0 40 GIAB biogenic CC(C)(C)C(=O)N[C@@H]1c2ccccc2[C@@H]2CN(Cc3cc(F)ccc3F)C[C@H]12 585109500 UQCQHWFCWFIMFX-IRFCIJBXSA-N 384.470 4.397 0 40 GIAB FC(F)(F)c1cccnc1N1C[C@@H]2CN(Cc3csc(C4CC4)n3)C[C@@H]2C1 1888876409 DHYYFXQAOZKVIU-OKILXGFUSA-N 394.466 4.003 0 40 GIAB Cc1cc(Nc2nccs2)nc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 2037835864 DNPKCRQRAGRMNY-INIZCTEOSA-N 379.489 4.005 0 40 GIAB Cc1ccc(C[C@@H](C(=O)O)[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 1080305 OYVULLCLSGTBMB-CXAGYDPISA-N 395.377 4.412 0 40 GIAB Cc1ccccc1C(=O)N(Cc1cc2cccc(C)c2n2nnnc12)C1CCCC1 1376726 FEDMODYBEXZCCQ-UHFFFAOYSA-N 399.498 4.479 0 40 GIAB Cc1cc(-c2noc(Cn3nc(C)c(Br)c3C)n2)c2ccccc2n1 1432077 CTHMWQJVFNXCCH-UHFFFAOYSA-N 398.264 4.217 0 40 GIAB COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)CCc1ccccc1 1436788 IMOGBFCNVJKRCB-UHFFFAOYSA-N 383.513 4.395 0 40 GIAB COC(=O)c1sc(NC(=O)c2cccc3ccccc23)c(C(=O)OC)c1C 1465682 FDXHRPLENCLWGQ-UHFFFAOYSA-N 383.425 4.035 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)OCc1ccccc1 1698187 IEWAFQWZEJLLGA-UHFFFAOYSA-N 385.416 4.407 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2417733 PXSFUGXMVWQBOP-OAHLLOKOSA-N 388.471 4.365 0 40 GIAB O=C(COc1ncnc2scc(-c3ccccc3)c12)NCCc1ccccc1 2653679 IGDGHZDZIBLALF-UHFFFAOYSA-N 389.480 4.096 0 40 GIAB O=C(NCc1ccccc1)c1cccc(NC(=S)NCCc2ccccc2)c1 2809064 OMKNTILZYMVRKH-UHFFFAOYSA-N 389.524 4.146 0 40 GIAB Cc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccc2)cc1C 3344535 CKJVBXJXSVUSNY-UHFFFAOYSA-N 392.528 4.266 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCO2 3503734 HYKUIVZPXBLJKD-UHFFFAOYSA-N 397.431 4.123 0 40 GIAB Cc1ccc2c(c1)C(C)(C)[C@]1(/C=C/c3cccc(Br)c3)NC(=O)CN21 4000134 KPAYPDKDXUROHM-LCCNJJIFSA-N 397.316 4.395 0 40 GIAB biogenic CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1 4059400 SBFWMAWUDSGHDG-UHFFFAOYSA-N 396.560 4.212 0 40 GIAB Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)s1 4358362 GOHGJTQEVSFFLG-UHFFFAOYSA-N 392.456 4.226 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)o1 4553744 HXZZCDJVPDCXOY-JOCHJYFZSA-N 395.842 4.249 0 40 GIAB O=C(Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1)N1CCOCC1 4586179 QPRWWZCYXBBIQQ-UHFFFAOYSA-N 391.379 4.037 0 40 GIAB biogenic CCN(CC)CCOC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 4666464 NIWIEWCTXORSDH-UHFFFAOYSA-N 388.895 4.020 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1 4838616 PTQJVSQDLNNDBI-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F 4936896 CNCHTAZHMANAKF-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB CCCCn1nnnc1COC(=O)c1sc2cc(Cl)ccc2c1Cl 5467231 KAGLNFOSWUWFNI-UHFFFAOYSA-N 385.276 4.352 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)cc1)c1ccc(Cl)cc1 6221560 NYPWLDVLUWAREV-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1cccc(C(F)(F)F)c1 6404877 DPQXNEPVRYYLIP-QGZVFWFLSA-N 381.419 4.114 0 40 GIAB O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccccc1Br 6495766 PVGVCAJUDTVLCN-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F 6549395 UFPXPNNAMQBXNU-UHFFFAOYSA-N 383.313 4.203 0 40 GIAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c1OC 6551808 XJBZMMBTSMXHMV-OUKQBFOZSA-N 397.471 4.331 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2C)c1 6629956 LWNGPDCQBZUKPR-UHFFFAOYSA-N 385.533 4.367 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O 6654757 XYPHJGQYQLNDEY-UXBLZVDNSA-N 376.659 4.254 0 40 GIAB Cc1occc1-c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1C 7114307 GRVFIBRZQXLEHF-UHFFFAOYSA-N 391.880 4.491 0 40 GIAB COc1ccc(CCN(C)C(=O)c2csc(-c3ccsc3)n2)cc1OC 7957957 XMMLLOSCCISXSV-UHFFFAOYSA-N 388.514 4.204 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 8097684 MQCHVWCUACLOTK-LBPRGKRZSA-N 392.249 4.032 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 8108302 QMEBINRBCZBFRN-UHFFFAOYSA-N 382.460 4.019 0 40 GIAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OC 8469888 MGPJSACPXSAPIH-UHFFFAOYSA-N 376.869 4.022 0 40 GIAB CCc1ccc(Nc2nnc(SCc3nnnn3-c3ccccc3)s2)cc1 8724019 YSGCJABPIVRCAA-UHFFFAOYSA-N 395.517 4.112 0 40 GIAB O=C(NC1CC1)[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccccc1 8752737 NSBGQWPFYFVXPH-INIZCTEOSA-N 388.562 4.395 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@H](O)c3ccccc3)c3ccccc3n2)cc1 9049594 LMENXYPVYMLQTJ-DEOSSOPVSA-N 398.462 4.374 0 40 GIAB Cc1ccc(CN2CCC(C(=O)NCCSCc3ccccc3)CC2)cc1 9063111 QCDHZOBQRYOBKM-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccc(N4CCOCC4)cc3)sc2n1 10055648 JOLXHYORXHDOBJ-UHFFFAOYSA-N 381.501 4.310 0 40 GIAB O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 10629265 MRZWCRYZSMUCOY-INIZCTEOSA-N 396.299 4.396 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)cc1 10971803 FFOIEXZQCPRLET-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB COc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2OC)cc1OC 11858535 UBQVJRVNUBSSRW-SNAWJCMRSA-N 391.423 4.497 0 40 GIAB COc1cccc(C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)c1 12296972 UIGUYEGVNIPPCH-UHFFFAOYSA-N 385.261 4.138 0 40 GIAB biogenic Cc1cc(OCC(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1C(C)C 12550941 KKZCCDVKIYASSX-JOCHJYFZSA-N 377.488 4.137 0 40 GIAB C[C@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12554264 AOLURYQDAOBZQB-HNNXBMFYSA-N 375.428 4.017 0 40 GIAB CCc1ccccc1Nc1nnc(SCN2C(=O)c3ccccc3C2=O)s1 12735605 NUCZDCREQLIRIF-UHFFFAOYSA-N 396.497 4.190 0 40 GIAB Cc1ccc(-c2noc([C@H](C)NCc3ccc(N4CCCC4=O)cc3)n2)cc1F 12763015 AJQIEKIINXIXLQ-HNNXBMFYSA-N 394.450 4.162 0 40 GIAB COC(=O)c1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1 12777947 HZJFUCBDVGIGED-UHFFFAOYSA-N 382.441 4.069 0 40 GIAB C[C@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1cccc(C(F)(F)F)c1 12850364 GKQCDNXHPGLZOJ-XJKSGUPXSA-N 390.405 4.474 0 40 GIAB CCn1ccc(C(=O)N(C[C@H]2CCCO2)c2nc3c(C(C)C)cccc3s2)n1 13702690 VQMZVDUWHUVPNC-OAHLLOKOSA-N 398.532 4.462 0 40 GIAB CCOCc1c(C(=O)N2CCN(c3cccc(C)c3)CC2)oc2ccccc12 16297587 ZQCMTAPANOHYMU-UHFFFAOYSA-N 378.472 4.240 0 40 GIAB CCOC(=O)Cc1sc(Nc2cccc3ccccc23)nc1C(=O)OCC 16682888 KFLGNOMBTNYRJK-UHFFFAOYSA-N 384.457 4.322 0 40 GIAB COc1ccc(C(=O)[C@H](C)n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1 16994713 SINZIAUESVWWAX-HNNXBMFYSA-N 381.883 4.495 0 40 GIAB Cc1cc(C)n(CCCNCc2c(C)nn(-c3cccc(Cl)c3)c2Cl)n1 17312125 ZQBQMBJPQDZWBA-UHFFFAOYSA-N 392.334 4.481 0 40 GIAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccncc2)cc1C 19571153 FEDXMYDHFPECMJ-HXUWFJFHSA-N 390.487 4.085 0 40 GIAB Fc1ccc(OCCc2cc([C@H]3CCCN3Cc3cccnc3)n[nH]2)cc1F 19703652 UZUXRUQHLLJDQR-OAQYLSRUSA-N 384.430 4.042 0 40 GIAB CCOc1ccc(C(=O)Nc2nc([C@H]3COc4ccccc4O3)cs2)cc1 20462971 RWLNJYRBPWPPRM-GOSISDBHSA-N 382.441 4.307 0 40 GIAB Fc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)cc1Br 20719174 VUSSIVGERAOAIQ-UHFFFAOYSA-N 394.225 4.227 0 40 GIAB COc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)c(OC)c1 22397933 BKRUUDSYCZQIKY-UHFFFAOYSA-N 391.514 4.200 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nc(-c3ccco3)no2)c1 22460134 PBXLOGVTQIIEQD-UHFFFAOYSA-N 391.383 4.266 0 40 GIAB Cc1nc2sc([C@@H](c3ccccc3F)N3CCc4ccccc4C3)c(O)n2n1 22627417 HBVYUWPVYHHOAG-GOSISDBHSA-N 394.475 4.092 0 40 GIAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC(C)CC3)c(O)n2n1 23157705 AWOPOZLQKSCIPC-HNNXBMFYSA-N 376.913 4.280 0 40 GIAB CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 23425838 XTPSBZOPOKFFRD-UHFFFAOYSA-N 398.981 4.031 0 40 GIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2sc3ccccc3c2C)cc1 24278759 NRNIXAAXQKOQTB-FQEVSTJZSA-N 394.540 4.321 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cccc(N4CCCC4=O)c3)n2)cc1 25053731 USEIMVGRWSZUNQ-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1C 27793252 XUZLFGPJAUAVPR-MRXNPFEDSA-N 395.459 4.467 0 40 GIAB O=S(=O)(Cc1ccccc1)NCc1ccc(OCc2cccc(F)c2)cc1 28040813 FGMUGESTGKKGAP-UHFFFAOYSA-N 385.460 4.024 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N1CCO[C@H](c2ccc(F)cc2)C1 29112312 UPCUWTGWVZSCLT-KRWDZBQOSA-N 384.234 4.111 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2Cl)c(Cl)c1 30757275 QMMXIISFBPGYIY-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB O=C(Cn1nnc(-c2ccccc2)n1)N1c2ccccc2Sc2ccccc21 31625537 KRGXUADCQJUJJT-UHFFFAOYSA-N 385.452 4.170 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@]32C(=O)Nc3cccc(Cl)c32)c1 32073846 UKRSXSWZFYNLTM-NRFANRHFSA-N 392.846 4.372 0 40 GIAB COc1ccc(OC)c(NC(=O)CSCc2ccc(Br)cc2)c1 32793754 UVTGWBQJIPDDNP-UHFFFAOYSA-N 396.306 4.338 0 40 GIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(O)c1 32911056 XBBIAQVVIUGFET-KRWDZBQOSA-N 389.451 4.152 0 40 GIAB Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)n1 36357784 QQYGQMSYXWNRAB-ZWKOTPCHSA-N 377.469 4.001 0 40 GIAB C[C@H](OCc1ccccc1)C(=O)NC[C@H](c1cccc(Cl)c1)N1CCCC1 40089242 KOHGZBRGMGKVDC-LAUBAEHRSA-N 386.923 4.198 0 40 GIAB CC(C)c1nc(CC(=O)Nc2nc(CN3CCCCCC3)cs2)cs1 40093346 NCHIFXPPSKAARI-UHFFFAOYSA-N 378.567 4.280 0 40 GIAB CC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1ccccc1C(=O)NC1CCCC1 40130276 GCRGZUKIEBSXNJ-UHFFFAOYSA-N 394.519 4.440 0 40 GIAB CC(C)c1nccn1Cc1cccc(NC(=O)NCC2(N(C)C)CCCC2)c1 48251797 PXVUKTWAFQIOLO-UHFFFAOYSA-N 383.540 4.051 0 40 GIAB CC(C)c1ccc(N2CCN(CC(=O)NCc3ccccc3Cl)C2=O)cc1 49026371 JNJJCFANORSAJY-UHFFFAOYSA-N 385.895 4.022 0 40 GIAB COc1cccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 51315353 OCIKKSJGBXKATD-UHFFFAOYSA-N 394.305 4.001 0 40 GIAB C[C@H](COc1ccc(F)cc1)NC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 52564340 PHRPMFDPUPNXNT-CVEARBPZSA-N 397.450 4.323 0 40 GIAB CC(C)NC(=O)Nc1ccccc1C(=O)N(C)Cc1ccc(OC(F)F)cc1 52950963 JTKARBKNKXPCKM-UHFFFAOYSA-N 391.418 4.090 0 40 GIAB CCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(OC)c(OC)c1)CO3 54278217 JZUFMQBTPBRPAT-UHFFFAOYSA-N 395.455 4.033 0 40 GIAB biogenic COC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1C 57369250 RUUGZOXVQMSLQQ-HNNXBMFYSA-N 397.500 4.048 0 40 GIAB O=C(NCc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1 58880518 UOCVWGDPVGGNJO-UHFFFAOYSA-N 378.329 4.352 0 40 GIAB O=C([C@@H](Oc1ccccc1)c1ccccc1)N1CCCN(c2nccs2)CC1 64878338 IKLYNRRYPXQCCG-FQEVSTJZSA-N 393.512 4.002 0 40 GIAB CN(Cc1ccc2ccccc2c1)C(=O)[C@H]1CSCN1C(=O)c1ccccc1 71794550 NFKDMQBNNVTTOR-OAQYLSRUSA-N 390.508 4.014 0 40 GIAB CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 72324897 YTOLWCANJPGXME-NRFANRHFSA-N 376.500 4.265 0 40 GIAB biogenic O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2cccc(F)c2)C1 72358928 KZJLRUQCNHNOIC-SFHVURJKSA-N 393.437 4.371 0 40 GIAB Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F 78869020 BYJDWWQSCKRJTB-UHFFFAOYSA-N 393.770 4.166 0 40 GIAB Cc1sc(CNC(=O)N2C[C@@H](C)OC(C)(C)C2)nc1-c1ccc(Cl)cc1 84056910 VSJWTEQTROWGGZ-GFCCVEGCSA-N 393.940 4.481 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@]1(O)CCc2ccccc2C1 90611497 IRICDKUIPZFCLA-SANMLTNESA-N 385.507 4.245 0 40 GIAB CC(C)(C)n1cc(CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cn1 92786101 WYVPUIRVWQUHJO-KRWDZBQOSA-N 383.471 4.207 0 40 GIAB COc1cccc(-c2noc(CN(C)C(=O)/C=C/c3ccccc3Cl)n2)c1 95482198 XQJDLYPCEMUBRY-ZHACJKMWSA-N 383.835 4.070 0 40 GIAB Cc1cc(C)cc(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 95482267 VBVVAGFOPKKSJM-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(O)c1 96114483 YHVLHYLNKPYKBS-SIKLNZKXSA-N 399.402 4.030 0 40 GIAB biogenic Cc1cccc(-c2cc3ncc4c(n3n2)C[C@H]2CC[C@H]4N2Cc2cnc(C)n2C)c1 100141210 WKMGNORSHHVILW-XMSQKQJNSA-N 398.514 4.008 0 40 GIAB COc1ccccc1N1C(=O)/C(=C\Nc2cccc(C)n2)c2ccccc2C1=O 101189135 BDWGMINFNYMNNJ-JXAWBTAJSA-N 385.423 4.039 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102083089 DHHMBCPLWSTIPU-OYUDYFSCSA-N 395.842 4.095 0 40 GIAB CCCN(C(=O)c1cccs1)C1CCN(Cc2ccc3cn[nH]c3c2)CC1 180749466 BELMEMMDBDPKII-UHFFFAOYSA-N 382.533 4.141 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219581569 ZZPPPSUHHGJIBB-ROUUACIJSA-N 387.451 4.410 0 40 GIAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Cl)cc1O 222590421 POXDYZYAWZCDCW-PDSMFRHLSA-N 389.908 4.429 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)CN1C(=O)c2cccc3cccc1c23 223762861 PHMZIBOEIHNNAF-UHFFFAOYSA-N 388.467 4.119 0 40 GIAB C[C@H]1CCCN(c2ccc(NC(=S)NCCCc3ccc(F)cc3)cn2)C1 223968799 MVJJTRYXRLFFFC-INIZCTEOSA-N 386.540 4.376 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225067066 KUZPCCUTARPWMN-MRXNPFEDSA-N 390.892 4.358 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225238216 MGXHHOOLAYBCIA-ROUUACIJSA-N 384.495 4.009 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(Br)cc2)cc1 225264410 AABPWFNIPSZDPV-GFCCVEGCSA-N 395.322 4.212 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225497059 HJZHPQSMDPIMLI-LJQANCHMSA-N 398.572 4.337 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCc2cccc(OC(C)C)c2)c(C)c1 225524385 WDWAECXDSNNWJQ-UHFFFAOYSA-N 386.517 4.446 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(O[C@H]2CCSC2)nc1 225713006 MINKDTKWRWTIIE-FQEVSTJZSA-N 390.508 4.485 0 40 GIAB Cc1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972059 GYQWEUUHDWBJGS-UHFFFAOYSA-N 395.576 4.184 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(Br)cc3N)o2)C1 226301401 QEZFMWVVMZZSFY-VXGBXAGGSA-N 377.282 4.409 0 40 GIAB Cc1nc(CO[C@@H]2CCOC3(C2)CN(Cc2ccccc2Cl)C3)cs1 247997368 AMZYDTXRZJFKNR-QGZVFWFLSA-N 378.925 4.055 0 40 GIAB CCn1cc(CN2CCC(c3cccc(Nc4ccccn4)n3)CC2)c(C)n1 257286249 PKWYLYZFKKARHC-UHFFFAOYSA-N 376.508 4.125 0 40 GIAB Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(=O)NC1CCCCC1 408551677 LXERDLLUGLUOED-UHFFFAOYSA-N 392.565 4.059 0 40 GIAB Cc1nc2cc(C(=O)Nc3ccc(I)cc3)ccc2s1 408976399 FNPXBLSTQSUPQD-UHFFFAOYSA-N 394.237 4.462 0 40 GIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1 409346871 OPWBEMALERIASB-PDGQHHTCSA-N 396.468 4.069 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409411456 XBZWVBCMVOPWNS-UHFFFAOYSA-N 388.533 4.333 0 40 GIAB COc1ccc(NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)cc1 409414160 OFDGNZYVSUEVPS-RPHTVSPISA-N 381.520 4.122 0 40 GIAB FC(F)(F)c1ccc(-c2noc(CN3CCC[C@H]3[C@H]3CCCOC3)n2)cc1 563066584 VRXYFGFIYSDJGS-HOCLYGCPSA-N 381.398 4.146 0 40 GIAB Cc1ccc2nc(CSCC(=O)N[C@@H](C)c3ccc4c(c3)CCCO4)cn2c1 598576271 KKDUUEKLFMIWGR-INIZCTEOSA-N 395.528 4.078 0 40 GIAB COc1ccc([C@@H]2C[C@H]2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 622770756 IKPOTTXZMAUTPN-YOEHRIQHSA-N 382.851 4.062 0 40 GIAB Clc1ccc2ncnc(NCC3CCN(C4CCSCC4)CC3)c2c1 1776007919 MECIOEGOLLRUNW-UHFFFAOYSA-N 376.957 4.303 0 40 GIAB CCc1cnc(Nc2cccc([C@@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)s1 2037836068 OTOOKAYKSZUABB-HNNXBMFYSA-N 390.509 4.153 0 40 GIAB CC(C)c1ccc(CN2CCC3(CC2)CC(=O)NCc2ccccc2N3)cc1 2037978512 ZOEOMDUBXGUQAX-UHFFFAOYSA-N 377.532 4.277 0 40 GIAB CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccnc1 1361248 VWDAOOQZUOTORG-UHFFFAOYSA-N 395.532 4.352 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)Nc3ccc(C)cc3)C3CC3)cc2c1 1364839 AKJOEPQTJAUTGR-UHFFFAOYSA-N 391.471 4.432 0 40 GIAB Cc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCc2ccc(F)cc2)cc1 1381182 NBBKHVJTFWGEII-IBGZPJMESA-N 383.444 4.410 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSc1ccnc2cc(Cl)ccc12 1426996 ZCQNQYJKAUBTEW-UHFFFAOYSA-N 386.860 4.406 0 40 GIAB COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2N)cc1 2233189 MLSONCUJFAPCJR-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB CCCCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21 2271284 ZICGDFYUEAERLF-UHFFFAOYSA-N 379.460 4.243 0 40 GIAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)OC(C)C)cc1 2348496 JUTYTXKNTXTFCM-UHFFFAOYSA-N 387.530 4.272 0 40 GIAB CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 2349489 KZRGYFKZZHVCIP-UHFFFAOYSA-N 399.560 4.264 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Cl 2726528 RUFCHOKSZZGCCX-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB CCCC[C@H](CC)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 2734771 BHRCOUGTNNXSGS-KRWDZBQOSA-N 380.554 4.262 0 40 GIAB CCOP(=O)(OCC)C(C)(C)NC(=O)c1ccc(Br)cc1 3180100 XDUHMOXWPYKVLV-UHFFFAOYSA-N 378.203 4.181 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1OCC 3232398 IHAFNQHJWBZBGR-UHFFFAOYSA-N 399.487 4.404 0 40 GIAB COc1cc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc(OC)c1 3324153 OFFJOGGPRSRUGK-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB Cc1ccc(C(=O)[C@H](C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 3375745 LHVJCMHPUXQJDF-SFHVURJKSA-N 398.462 4.062 0 40 GIAB CC(C)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 3445435 FFYJJRISBGIAFW-UHFFFAOYSA-N 380.517 4.260 0 40 GIAB Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2ccccc2n1 3456141 IWLCSQBRLAMDEF-UHFFFAOYSA-N 379.891 4.467 0 40 GIAB COC(=O)c1ccc(CSc2nnc(Nc3ccccc3F)s2)cc1 3469315 FHUIRJSIPAPTTP-UHFFFAOYSA-N 375.450 4.500 0 40 GIAB Cc1cc2cc(CCNC(=O)c3ccc(Cl)cc3Cl)c(=O)[nH]c2cc1C 4032751 MJYMJWHQOFCOKT-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCCCC3)s2)c1 4077829 OVEWZBGPZDOCTH-UHFFFAOYSA-N 390.534 4.096 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccncc1 4161390 IJQHCEXDWBWINC-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB O=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl 4256379 BWLZXYIDYDTMRJ-DIQJQSEOSA-N 382.287 4.393 0 40 GIAB CCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1 4338807 VDQPXRWSSVMKNE-CHWSQXEVSA-N 380.945 4.391 0 40 GIAB COc1cc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC 4749151 UENISPXSRFVOCU-UHFFFAOYSA-N 390.867 4.218 0 40 GIAB CCOc1ccc(CCNS(=O)(=O)c2ccc3ccccc3c2)cc1OCC 4754054 YWUPVUHKHUVSLT-UHFFFAOYSA-N 399.512 4.158 0 40 GIAB O=C(CCCOc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1 4777210 PJWMKKBTNCEIRX-UHFFFAOYSA-N 388.467 4.414 0 40 GIAB COc1ccccc1Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2ccccc21 4937169 MAAAPBKLHJBYFV-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB COc1ccc(C(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)cc1OC 4988202 SZBDKXHCGIGQMX-UHFFFAOYSA-N 393.439 4.415 0 40 GIAB CC1(C)Cc2c(sc3c2C(=O)N[C@H](c2ccc(Br)cc2)N3)CO1 5026024 TWALZCCEBJQDCU-AWEZNQCLSA-N 393.306 4.216 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 5249537 PVQHFAYCLNLHGD-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCOc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1 5293752 ZALATJGGNXHGNZ-UHFFFAOYSA-N 384.457 4.331 0 40 GIAB O=C(OC[C@@H]1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1 5524319 VDEMMHGLCGNHSS-ZDUSSCGKSA-N 394.652 4.453 0 40 GIAB N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)C(=O)NC1CCCC1 6610064 DOLKATPKZFEQAP-QBFSEMIESA-N 378.457 4.273 0 40 GIAB Cc1cc(/C=N/NC(=O)c2ccccc2Cl)c(C)n1-c1ccccc1C(=O)O 6962355 LCUMXXOTCMYVCB-FSJBWODESA-N 395.846 4.210 0 40 GIAB Cc1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccccc1 6976121 HBKCVKDNDNQSRH-IBGZPJMESA-N 378.501 4.032 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 6999963 MDEGBJRFBPGOHT-UHFFFAOYSA-N 390.819 4.478 0 40 GIAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)c1cccs1 7252334 GEYMSXJVVVDHED-UHFFFAOYSA-N 380.292 4.271 0 40 GIAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)ccc1O 7565024 LZJMPIWNAICZMN-KXCGHJCSSA-N 383.444 4.108 0 40 GIAB CN1C(=O)c2cc(NC(=O)COc3ccccc3F)ccc2Oc2ccccc21 9134509 MLVANBCUNCYEEV-UHFFFAOYSA-N 392.386 4.226 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)c1ccccc1 9154602 ZZKSDEHBZCLBOQ-UGSOOPFHSA-N 378.394 4.150 0 40 GIAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)c1 9198476 NRNZHCRRIKEFSW-MRXNPFEDSA-N 398.532 4.194 0 40 GIAB O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCc3ccccc3C2)[nH]1 9317467 NCZDFUQSUVCPPK-UHFFFAOYSA-N 383.904 4.278 0 40 GIAB O=C(/C=C/c1ccccc1F)Nc1nc(CN2CCCCC2)nc2ccccc12 9417736 HGNXGKTUAVGUFN-OUKQBFOZSA-N 390.462 4.407 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4OC)nc32)c1 9419997 NJIDAVLHEIIRRP-UHFFFAOYSA-N 399.454 4.369 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O 9752164 JATOYFMUQQYGHS-UHFFFAOYSA-N 397.431 4.033 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)cc1F 10273485 FVMJKWDKZPIBPR-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)on1 11009939 LVTLNYLHFNFXTD-SECBINFHSA-N 382.367 4.064 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccc(F)c(F)c4)c3)cn2n1 11693522 FQLMZVGGKMXWRO-UHFFFAOYSA-N 398.344 4.075 0 40 GIAB CSc1ccccc1NC(=O)[C@@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12284431 AVGQJQYBDHGSSJ-SJORKVTESA-N 397.544 4.086 0 40 GIAB CC[C@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)ccc1Cl 12605339 DIZFCBKDPNGCCF-AWEZNQCLSA-N 394.924 4.286 0 40 GIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc(Cl)cc1 12780151 KXYRODBHWFVESV-UHFFFAOYSA-N 387.892 4.019 0 40 GIAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccccc1C(F)(F)F 13714191 HIDIMGZQRFDVHU-UHFFFAOYSA-N 376.378 4.123 0 40 GIAB Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1C 13845987 ARDJKSVADWQDFE-OYRHEFFESA-N 389.451 4.021 0 40 GIAB O=C(OCc1nc2ccccc2n1C(F)F)c1cccnc1SC(F)F 14902895 CGNRSHUWOMZNOS-UHFFFAOYSA-N 385.342 4.498 0 40 GIAB COc1cc([C@@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc(OC)c1O 15109988 OZFVOBGHRJEKBV-ZDUSSCGKSA-N 397.456 4.084 0 40 GIAB Cc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1Br 17173181 JQXWWVIPCSBYNY-UHFFFAOYSA-N 377.069 4.208 0 40 GIAB Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)Nc3ccccc3)ccc21 19289714 KZPJEYRSNCARFS-UHFFFAOYSA-N 386.411 4.370 0 40 GIAB CCOc1ccc(CN2CCC(c3cc4ncc(C)nc4[nH]3)CC2)cc1OC 19533758 UZJLKQQLWHCZQB-UHFFFAOYSA-N 380.492 4.053 0 40 GIAB Cc1c(-c2cc(C(=O)Nc3cccc(-c4cccc(F)c4)c3)on2)cnn1C 19554258 FVPYOSPNLJQYDX-UHFFFAOYSA-N 376.391 4.442 0 40 GIAB CC(C)C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2cccc(Cl)c2)C1 19694530 WVZNRQXQDUTJRF-INIZCTEOSA-N 386.927 4.225 0 40 GIAB Cc1sc(-n2cccc2)c(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c1C 21546271 KXHBJMPEJZICAT-CYBMUJFWSA-N 393.468 4.310 0 40 GIAB Cc1ccccc1CN1CCN([C@H](C)c2nnc(-c3ccc(F)cc3)o2)CC1 22791058 NDIGWTIUSOPJTD-QGZVFWFLSA-N 380.467 4.063 0 40 GIAB c1ccc(CN2CC[C@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 22931252 JRYSXBLVKOMTKC-RPBOFIJWSA-N 377.576 4.120 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(NC(=O)NC3CC3)cc2)n1 25014656 QORPKTAKWHQQSX-UHFFFAOYSA-N 389.459 4.025 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N3CCC[C@H]3c3ccncc3)c2C)cs1 25512324 UOMYGCAOLKVKJI-FQEVSTJZSA-N 380.517 4.296 0 40 GIAB CC[C@@H](NC(=O)c1ccn(COc2ccc(F)cc2F)n1)c1ccc(C)cc1 28231342 FAOVAFWIOLCVGP-GOSISDBHSA-N 385.414 4.387 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)n(C2CCCC2)n1 28246966 QCWXCQJSPVICGR-NSHDSACASA-N 383.418 4.105 0 40 GIAB COc1cccc(-c2nc(Cn3cc(C(F)(F)F)ccc3=O)cs2)c1OC 31625338 ZYQCBRHEIMZDHD-UHFFFAOYSA-N 396.390 4.056 0 40 GIAB C[C@@]1(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)CC1(Cl)Cl 31894680 SHFLRDUDFIPFDP-CJNGLKHVSA-N 393.717 4.316 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)OCc1ccccc1 35313124 ZANSYKJYGRMDOW-UHFFFAOYSA-N 395.440 4.015 0 40 GIAB O=C(COc1ccccc1F)Nc1nnc(-c2cc(Cl)sc2Cl)o1 35586453 GYFYPWBVDBGKFV-UHFFFAOYSA-N 388.207 4.262 0 40 GIAB O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCOC12CCCCC2 35671063 DBUOHBNUKOGODK-UHFFFAOYSA-N 391.265 4.237 0 40 GIAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@H](C(=O)Nc2ccccc2)C1 37210499 OJVAHXPXYVPUPS-IRXDYDNUSA-N 375.472 4.090 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cccc(NC(=O)c2cccnc2)c1 40086831 SGYPKQPYUBXFSL-HNNXBMFYSA-N 377.419 4.306 0 40 GIAB FC(F)(F)c1cc(Br)c(Br)c(Br)n1 47218586 FFGIYQTVWOYKMF-UHFFFAOYSA-N 383.787 4.388 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)Cc3ccc(SC(C)C)cc3)o2)s1 49029280 KAJFHQNPXPDCJQ-UHFFFAOYSA-N 388.518 4.492 0 40 GIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Cl)ccc1Cl 58449066 RHZLBLHEOLQGCC-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176131 PKRKRGJAYKYYOU-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB O=C(Nc1cccc(CNc2ncc(C(F)(F)F)cc2Cl)c1)[C@H]1CCCO1 60066317 FYRSJFAPDHRFGH-OAHLLOKOSA-N 399.800 4.483 0 40 GIAB Cc1cc2nc(NCc3ccnc(OCC(F)(F)F)c3)c3ccccc3n2n1 65477755 YFULERDVKJIAFJ-UHFFFAOYSA-N 387.365 4.139 0 40 GIAB Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cc(Cl)c(Cl)n1C 68514171 DKMCGCVNSPUZNS-UHFFFAOYSA-N 377.231 4.475 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccncc2)C12CCCC2 71280383 KMRRRWHADJLAQR-FQEVSTJZSA-N 377.488 4.229 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cccc(Cl)c1 71980510 XLAPLVORVCMOEI-FXUPRZHBSA-N 379.884 4.198 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)c1n[nH]c(=O)c2ccccc12 72028553 ARVGMPQEIKYWHO-UHFFFAOYSA-N 392.802 4.016 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3cc(C)ccc3OCC)sc2c1 72414477 HGKPWXHVYBNRGH-UHFFFAOYSA-N 392.502 4.203 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)CCCOCCc3ccccc3)nc2C1 78960246 JQRATVNNXUMHOS-UHFFFAOYSA-N 386.517 4.276 0 40 GIAB Cc1cc(C)n(-c2cc(NC(=O)C3c4ccccc4Oc4ccccc43)ncn2)n1 90614209 VJFXXCGQAXSZPL-UHFFFAOYSA-N 397.438 4.155 0 40 GIAB COc1cc(C(=O)OCc2ccn(C)n2)ccc1OCc1ccc(Cl)cc1 95466553 DCAYXGNEQRNECP-UHFFFAOYSA-N 386.835 4.018 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3cc(C4CC4)on3)n2)cc1 95947027 SOVGEOIGRBUOPB-NSHDSACASA-N 396.472 4.125 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3sc(-c4nc[nH]n4)nc3C)n2)c(C)c1 95948149 RZZZPSUWSMZAAP-UHFFFAOYSA-N 396.501 4.229 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1ccc(C(=O)c2ccco2)s1 96119816 QKJYGYIJHYQYQH-UHFFFAOYSA-N 395.889 4.012 0 40 GIAB CC[C@@](Br)(C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC 96518706 UFHOKHDRFQFUNG-SFHVURJKSA-N 395.318 4.472 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 102286989 KNOVBQBNFQNBBT-DKICVRJWSA-N 395.528 4.423 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 104917249 AQEAKEGPMJEJAN-CYBMUJFWSA-N 377.868 4.392 0 40 GIAB Cc1nc(-c2c(C(F)(F)F)oc3cc(C)c(N=O)c(O)c3/c2=N/N)cs1 105883932 XXWKPTZREMCVBZ-CIAFOILYSA-N 384.339 4.070 0 40 GIAB Cc1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 113965942 LPLHZMWNSVVIHD-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC 216384703 KOEWLAQTWCZXNR-OAHLLOKOSA-N 391.895 4.400 0 40 GIAB Cc1cc(Cl)cnc1NC(=S)NCC1(c2ccc(F)cc2)CCOCC1 224026228 WRZNUXKDHCXBID-UHFFFAOYSA-N 393.915 4.217 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1COc1ccc(Cl)cc1 224505712 HUTFWFCBLVEMSB-AWEZNQCLSA-N 377.868 4.082 0 40 GIAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)c1 224527758 SYTNSRVPSKBZMT-SFTDATJTSA-N 392.528 4.223 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 224529874 KHOLOYNGMIHILR-UHFFFAOYSA-N 394.559 4.355 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 224541157 QTSILDCVMTUCDY-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB COc1ccc(O[C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225345832 FWJJGDHVYRODMN-LLVKDONJSA-N 389.864 4.273 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCCC2)ccc1OC 225683066 NFYGJNRAVDXRLF-UHFFFAOYSA-N 385.435 4.462 0 40 GIAB CCOC(=O)COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1 225931204 CUDWAHOFZKOUDM-UHFFFAOYSA-N 381.472 4.469 0 40 GIAB Cc1cccc(O[C@H]2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)n1 238955667 XXSIPNALGQZDIW-IBGZPJMESA-N 399.450 4.492 0 40 GIAB Cc1noc(C)c1-c1ccc([C@H]2CCCN2S(=O)(=O)Cc2ccccc2)nc1 257296485 RDBOFHXIXUEKGZ-HXUWFJFHSA-N 397.500 4.020 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cccc(F)c2F)O[C@@H]2C[C@H](C)CC[C@H]21 257329655 XKVYBWDAJYFCOC-VIEUHXQJSA-N 381.463 4.142 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)on1 257340298 ZFKGJWDROLHGJL-KRWDZBQOSA-N 379.460 4.397 0 40 GIAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)[C@H](C)c2cnn(C)c2)c1C 531416972 JEYMYGAJBYJWKN-LLVKDONJSA-N 392.290 4.272 0 40 GIAB COc1ccc(NC(=O)c2sc([C@@H]3CCCOC3)nc2C)c2ncccc12 551962778 CZEXSWKLLWXZHK-CYBMUJFWSA-N 383.473 4.155 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1Cc1ccccc1)N1CCC2(CCOCC2)CC1 585081348 JNNGFWMVSCPQSH-FQEVSTJZSA-N 392.543 4.497 0 40 GIAB Cc1c[nH]c(-c2cc([C@H]3CCCN(Cc4ccc5cc[nH]c5c4)C3)nc(C)n2)n1 585182526 BJYBIUGCPJGNDP-IBGZPJMESA-N 386.503 4.344 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@@H]2CCCN2C(=O)/C=C/c2ccco2)n1 643586480 GUJUYDGWBHSWHN-YXBWYFRISA-N 389.459 4.202 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1ncco1)N[C@@H]1CCCOc2c(F)cccc21 654521360 QULFMOBOLLHBMP-MOPGFXCFSA-N 395.434 4.311 0 40 GIAB CC(C)(C)OC(=O)NC1CCC([C@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1 888107046 QZZJLQDCZNSLHL-PBPAMDPTSA-N 397.519 4.287 0 40 GIAB Cc1cnc(Nc2cc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)s1 2037836221 UYYQRWOSZMBVLW-ZDUSSCGKSA-N 375.498 4.100 0 40 GIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)cccc1C 681048 JAOHJMFMBXOELK-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccccc2C)c1C 778369 OFHZJGXHYSEFEB-UHFFFAOYSA-N 398.440 4.249 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccnc1 1361241 MEZKWDSRHKZAAN-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 2557315 DCPCOYRRYCABSA-DVWPCDKSSA-N 376.537 4.283 0 40 GIAB Cc1[nH]c2ccccc2c1SCCNC(=O)c1cc2ccccc2oc1=O 2721077 QYVHOPSTLIVZPS-UHFFFAOYSA-N 378.453 4.105 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl 3329912 WOBYQCHJRMIQQN-CQSZACIVSA-N 394.298 4.217 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 3542411 MMAMQYQAFOBGAS-WBVHZDCISA-N 396.516 4.314 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(OC(C)C)cc3)s2)c(OC)c1 4087731 WBZIOJMHGFMJRX-UHFFFAOYSA-N 399.472 4.262 0 40 GIAB Cc1cc(C)c(-c2nnc(NC(=O)[C@H](C)SC3=NCCS3)s2)c(C)c1 4174571 MPDVMDYHKFMSEF-LBPRGKRZSA-N 392.575 4.293 0 40 GIAB COc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 4746982 KNFQFADXROVDSN-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB CCc1nnc(NC(=O)c2sc3nc4c(C)ccc(C)c4cc3c2N)s1 4848764 TXRQFUURTJILPS-UHFFFAOYSA-N 383.502 4.315 0 40 GIAB O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)Nc1ccccc1 4967164 NMKVOYDWCBBTKP-UHFFFAOYSA-N 384.461 4.328 0 40 GIAB CCOc1ccc(-c2nnc(N(CCOC)C(=O)c3cccc(C)c3)s2)cc1 4982643 FHOQRJLPVNEYKU-UHFFFAOYSA-N 397.500 4.205 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1 5009993 LZTMDBINNSQFDJ-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB CCC(=O)O[C@@]1(c2ccccc2)CCN(CCC(=O)c2ccccc2)C[C@@H]1C 5046338 MZORJBGOVRTVQW-CYFREDJKSA-N 379.500 4.450 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)c1 5294711 BNGWHDYWSPXPDC-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 5483310 OSMNVIGODYLNNL-UHFFFAOYSA-N 397.431 4.185 0 40 GIAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccnc4)=NN32)cc1 5547594 CKJPMEBZQAIDGS-REWPJTCUSA-N 387.439 4.341 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3C4)sc2C)cc1C 5795208 FNQWMDABSHLIMV-OHFALNGGSA-N 384.501 4.421 0 40 GIAB O=C(Cn1c(N2CCOCC2)nc2ccccc21)c1ccc(Cl)c(Cl)c1 6025804 GYMBQJXEQPWEBD-UHFFFAOYSA-N 390.270 4.063 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 6249442 ISFUIYUJKIDFIV-NSHDSACASA-N 393.892 4.473 0 40 GIAB C[C@@H](OC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2c(=O)[nH]1 6371031 CVGNBBCMJXXGAP-CQSZACIVSA-N 390.464 4.473 0 40 GIAB CCCOc1c(Br)cc(C(=O)Nc2ncc(C)s2)cc1OC 6431129 YPHAOSSGNDVWQT-UHFFFAOYSA-N 385.283 4.264 0 40 GIAB CCn1c(S[C@@H](C)c2ccccc2Cl)nc2cc(S(N)(=O)=O)ccc21 6977258 ZCAJERYWJCAUFK-NSHDSACASA-N 395.937 4.210 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 7128711 ZUEVNCGOGFCXFX-UHFFFAOYSA-N 380.425 4.039 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1cccc(Br)c1 7755805 FVHPQDAMZQBHCL-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1ccc(Cl)cc1 7909419 JQKOFVLXEPIJGU-KRWDZBQOSA-N 385.920 4.403 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2cnc3ccccc3n2)c1 7988603 LFOFCSQTBSUQOJ-UHFFFAOYSA-N 382.423 4.443 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1 8271133 QBQXTOWSYHLWGX-GUYCJALGSA-N 399.903 4.443 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1 8501864 DBMLPHRNPPOHBI-NRFANRHFSA-N 398.459 4.130 0 40 GIAB Sc1nc2ccccc2c2nc(CSc3nc4ccccc4s3)nn12 8559877 UNUYJOFZJBSFQZ-UHFFFAOYSA-N 381.511 4.468 0 40 GIAB COc1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(OC)c1 8734166 WSMQJVKBKGBTEK-UHFFFAOYSA-N 388.420 4.229 0 40 GIAB CCOc1ccccc1C(=O)Nc1nc2ccccc2n1CCN(CC)CC 10653118 ITGQYIWWNVRMCI-UHFFFAOYSA-N 380.492 4.029 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1cccs1 11239493 XEFGWNHYLMPUMG-BONVTDFDSA-N 385.316 4.500 0 40 GIAB COC(=O)[C@@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)C(C)C 12614564 NNHQQXAVCMJLBI-AZKMQKPASA-N 383.532 4.147 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)[C@@H](C)Oc3ccc(Cl)cc3)o2)cs1 12619314 FXRZZYBQTUUTDX-LLVKDONJSA-N 376.865 4.449 0 40 GIAB Cc1ccc(Cn2ccs/c2=N\C(=O)CCc2c[nH]c3ccccc23)cc1 12632731 DFGNSMSYFOWRBB-GYHWCHFESA-N 375.497 4.448 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 13073435 SYLDZVUGHNNWMW-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 13871271 OWNBBKUHUNZYFH-OAHLLOKOSA-N 396.516 4.248 0 40 GIAB CCc1cc2c(=O)n(Cc3ccc(C(=O)Nc4ccccc4)cc3)cnc2s1 14110762 GDSWEXNOMRIZSP-UHFFFAOYSA-N 389.480 4.321 0 40 GIAB O=S(=O)(Nc1nc2ccccc2nc1Cl)c1cc(Cl)ccc1Cl 16757004 PEMKLFYGRUYACF-UHFFFAOYSA-N 388.663 4.391 0 40 GIAB Cc1cccc(C)c1OC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 18144833 LLURHKPHZXDHHP-KPOBHBOGSA-N 391.467 4.448 0 40 GIAB CCOc1cc2c(cc1CN[C@H](Cc1ccsc1)c1nccs1)OCO2 19532543 NNZGVOSMDNQDQA-OAHLLOKOSA-N 388.514 4.406 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2ccc(Cc3ccccc3F)cn2)C1 19693005 AQPCUXHOHHQFKQ-JOCHJYFZSA-N 376.431 4.025 0 40 GIAB O=C(Cc1ccccc1)N1CC[C@H](c2cc(COc3ccc(Cl)cc3)[nH]n2)C1 19696186 BBBGRGOZMNKSEL-KRWDZBQOSA-N 395.890 4.201 0 40 GIAB Cc1ccc2c(CN(C)Cc3ccccc3N3CCOCC3)c(C)n(C)c2c1 19715487 CMRBIXYPPCRLFH-UHFFFAOYSA-N 377.532 4.264 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 19933573 KOTRFJOYVSRLIW-UHFFFAOYSA-N 380.897 4.089 0 40 GIAB Cc1cc(Br)cc2sc(NC(=O)C(C)(C)Br)nc12 20133127 SJFBGMUGCBTAQE-UHFFFAOYSA-N 392.116 4.479 0 40 GIAB CN1C(=O)CC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1 20720631 CFEUXJMMNAUTEI-AEFFLSMTSA-N 376.378 4.254 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc(C)cc2)cc1 20734485 QYADYANMUPCQOV-SFHVURJKSA-N 376.416 4.039 0 40 GIAB Cc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3cccc(Cl)c3)n2)c1 23242873 BCNAULDZSVGXIO-UHFFFAOYSA-N 399.903 4.205 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCCCCC3)cc2)c(C)c1Br 28236026 LPHMSZWXRFFTEV-UHFFFAOYSA-N 390.325 4.327 0 40 GIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1Cc2ccccc2O1 32768664 GRELOTVYZIKEDH-LEQILLGZSA-N 381.475 4.404 0 40 GIAB CCOc1ccc(OC(C)(C)C(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1 32899086 YDZGLUUKHDJBRJ-UHFFFAOYSA-N 398.503 4.154 0 40 GIAB CCC(CC)C(=O)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33268647 TYMHONFDUMZAQI-UHFFFAOYSA-N 399.878 4.302 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1F)C2 35289811 BTNFOFOUMKTVOJ-YQQQUEKLSA-N 382.479 4.150 0 40 GIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1ccccc1OC(F)F 40039847 LWWXJZQFMCUMDP-UHFFFAOYSA-N 381.329 4.305 0 40 GIAB COC(=O)C[C@H](NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)c1ccc(C)cc1 40141834 VKSWIRTYFUVKSB-INIZCTEOSA-N 397.471 4.086 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccncc2)CC1 47326237 RRNCEBJCHSCFDO-UHFFFAOYSA-N 379.291 4.175 0 40 GIAB COC(=O)c1cc(NC(=O)c2cc(-c3ccccc3Cl)on2)c(F)cc1F 47445297 WVDQPUIUPHZWKJ-UHFFFAOYSA-N 392.745 4.312 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2cccc(-n3ccc4ccccc43)c2)CC1 49027159 IVDDDDVYWOWTNK-UHFFFAOYSA-N 376.456 4.046 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2oc(=O)ccc2c1 54252543 KWNPDUDIISWGJK-UHFFFAOYSA-N 395.802 4.068 0 40 GIAB CCOC(=O)[C@@](C)(Cc1ccccc1)NCc1nnc(-c2cccc(Cl)c2)o1 72308720 LEAHSIVQDHOVKS-OAQYLSRUSA-N 399.878 4.044 0 40 GIAB COc1cccc(-c2cccc([C@H]3CCCN(C(=O)Cc4ccncc4)C3)n2)c1 72349429 OOMSNKRWSJJCHS-FQEVSTJZSA-N 387.483 4.101 0 40 GIAB CC(C)N1CCC[C@H](c2cccc(CC3(C(=O)N4CCCC4)CCOCC3)c2)C1 72372255 NOUITCUFNJCFLC-QHCPKHFHSA-N 398.591 4.236 0 40 GIAB Cc1nccn1-c1cccc([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1 72379248 KWUXCQAINAGYHQ-IBGZPJMESA-N 392.478 4.054 0 40 GIAB O=C(C1CCCCC1)N1CCC[C@@H](Cc2cc(Nc3nccs3)ncn2)C1 72383437 FENUMOPMKGWCEP-HNNXBMFYSA-N 385.537 4.038 0 40 GIAB CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O 79188772 WEDAXIBVRVTBOF-UHFFFAOYSA-N 387.483 4.111 0 40 GIAB biogenic CCc1ccc([C@@H]2C[C@H](C)CCN2c2cc(C(F)(F)F)nc3ncnn23)o1 83825432 VOLUAUCGNSUNAS-YPMHNXCESA-N 379.386 4.276 0 40 GIAB C[C@@H]1CN(C(=O)NCc2sccc2Br)C[C@H](c2ccccc2)O1 84714052 MKJIRJTVSSVWOO-IUODEOHRSA-N 395.322 4.182 0 40 GIAB COc1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1OC 89464844 KDXQKSWQIDITSS-UHFFFAOYSA-N 395.528 4.150 0 40 GIAB Cc1cc(Cl)ccc1S(=O)(=O)Nc1cncc(Br)c1Cl 95444304 CUNNPLGQXQZGOT-UHFFFAOYSA-N 396.093 4.260 0 40 GIAB COc1ccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c(OC)c1 96193814 MHZBVANBDQBMJX-UHFFFAOYSA-N 378.413 4.283 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C 96232509 HFUMZADEPBHXFK-INIZCTEOSA-N 379.489 4.246 0 40 GIAB COc1cccc([C@H]2C3=C(O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1 102604281 GZFQLWAWZVGPJB-SZNDQCEHSA-N 388.427 4.058 0 40 GIAB O=C(CSCc1ccccc1)N(CCc1cccs1)C1CCOCC1 207963023 XRQXLGNISQCWIB-UHFFFAOYSA-N 375.559 4.232 0 40 GIAB CC[C@H](NC(=O)[C@@H](C)Oc1ccccc1Cl)c1ccc(OC)c(OC)c1 219061195 USXCLVQBVIMFEJ-CJNGLKHVSA-N 377.868 4.392 0 40 GIAB CCc1ccc(N(CCCC(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1 222645836 MIFAKGROBRXAEI-UHFFFAOYSA-N 394.581 4.024 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 223032359 WGNPJCIVCLFVEJ-PMACEKPBSA-N 384.549 4.007 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225092469 JXWOAPPWYJMMGY-PMACEKPBSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225172122 UDBJOLZHKIMAOQ-IAGOWNOFSA-N 386.923 4.215 0 40 GIAB O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1ccnc(-c2cccs2)c1 225651174 NGSIJIJTDXTZPQ-UHFFFAOYSA-N 392.459 4.129 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1 226301672 SGGPDFQYMLRMBQ-RYUDHWBXSA-N 377.282 4.409 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H](c3ccc(-c4c(C)noc4C)cn3)C2)c1 257282590 OUKINBNCERZCGL-IBGZPJMESA-N 391.471 4.382 0 40 GIAB Cc1nc(C)c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)s1 257340942 ZIFOWPAWKMCPOO-PYRYHMDCSA-N 395.572 4.116 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 408619258 AUMXWHFXKJCNHL-UHFFFAOYSA-N 388.467 4.448 0 40 GIAB Cc1ccc(-c2cc(C(=O)NCC3(c4ccccc4C)CCOCC3)on2)cc1 500858438 KZPXYUSVEMVLMK-UHFFFAOYSA-N 390.483 4.437 0 40 GIAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(O)cc3)C2)cc(C)c1Cl 585272727 JGONUXSLVRSJJS-NRFANRHFSA-N 375.896 4.068 0 40 GIAB O=C(O)[C@@H](c1cccc(Cl)c1)N1CCC(Cc2nc(C3CCC3)no2)CC1 629372116 DQEDATJTPGMIRW-GOSISDBHSA-N 389.883 4.071 0 40 GIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ncccc2C)c(OC)c1 639402295 KOCIKUMGRDCKMW-NRFANRHFSA-N 375.428 4.178 0 40 GIAB CC(C)(C(=O)Cn1cnc2c(-c3ccccc3)nsc2c1=O)c1ccccc1 684533270 HONYPHOAJISFGT-UHFFFAOYSA-N 389.480 4.067 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC[C@@]2(c3ccccc3)[C@@H](C1)C2(F)F 685938943 ZSNSVWOJEYAMTR-IFMALSPDSA-N 395.453 4.329 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cn1 1615152545 AGBKWLLRWXGZNT-PMACEKPBSA-N 384.499 4.094 0 40 GIAB CCn1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c1C 1615159065 SKHUAHHWTUPNSV-XLIONFOSSA-N 398.526 4.179 0 40 GIAB CCCc1nc(-c2cn(C)c3cc(N4CCCCCC4)c(F)cc3c2=O)no1 1775967285 KWWMACHXQXDCBY-UHFFFAOYSA-N 384.455 4.061 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC[C@H](COc2ncccc2Cl)C1 2298236499 RVSANBDESAUQNK-ZDUSSCGKSA-N 387.892 4.276 0 40 GIAB COc1ccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 833319 MQHUXDNLCAKIBU-MRXNPFEDSA-N 399.497 4.140 0 40 GIAB COc1cccc2cc(-c3nnc(-c4cccc(Br)c4)o3)c(=O)oc12 846048 BYGZUKNPJZVXCG-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)cc1 1364566 NJPFDZXPJFXTLX-UHFFFAOYSA-N 382.464 4.074 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(C(=O)Nc3ccccc3F)C3CC3)cc2c1 1364773 QXWWGWAJSPJSNN-UHFFFAOYSA-N 379.435 4.481 0 40 GIAB Cc1coc2cc3oc(=O)c(CCC(=O)NCCCOC(C)C)c(C)c3cc12 2147898 XZBVSWFRTOJZDQ-UHFFFAOYSA-N 385.460 4.020 0 40 GIAB biogenic C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)C1 2449116 JYXAETPPUWJDAE-HNNXBMFYSA-N 399.541 4.293 0 40 GIAB COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CCCC2 2559361 ZEWNZUWKGUGEKA-UHFFFAOYSA-N 388.460 4.284 0 40 GIAB biogenic O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(F)c(F)c1F 2626195 VDGZDILOFVKTLT-UHFFFAOYSA-N 396.419 4.430 0 40 GIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 2640468 SQHWGKXVASVKFP-JTQLQIEISA-N 375.799 4.499 0 40 GIAB COc1ccc(CCNC(=O)COc2ccc(Oc3ccccc3)cc2)cc1 2652757 QMPUJGPHYYYZTC-UHFFFAOYSA-N 377.440 4.225 0 40 GIAB CCOC(=O)c1ccc(N[C@H]2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 2709836 FLGNJBOXOOVVNX-KRWDZBQOSA-N 384.457 4.118 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)cc1OC 4077340 LRFWZZBXVGBPIQ-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1 4375439 TVGTZSDCDWLDDG-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB Cc1ccccc1NC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCCO4 4848846 SNLORPRBBPJJPE-UHFFFAOYSA-N 391.452 4.364 0 40 GIAB O=C(Nc1cccc2c1CCCC2)[C@@H]1CCCN(C(=O)NCc2ccccc2)C1 4965708 HSJPYMSZMOEAQO-HXUWFJFHSA-N 391.515 4.126 0 40 GIAB COCCn1c(SCc2cccc(C)c2)nc2c([nH]c3ccccc32)c1=O 5106674 GEJGOMIFGMMXQO-UHFFFAOYSA-N 379.485 4.125 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccco1 5346409 RZNODYSWWQUHMU-SFHVURJKSA-N 382.379 4.376 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 5491963 VWZFXTULRUOBNX-UHFFFAOYSA-N 395.528 4.482 0 40 GIAB COc1ccc(CCNC(=O)CSc2ccc3ccccc3c2)cc1OC 6406811 OOVFRTLCHCEDEW-UHFFFAOYSA-N 381.497 4.308 0 40 GIAB CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC2)c1nc2ccccc2[nH]1 6657825 DQIPKGYYKIBUAL-FQEVSTJZSA-N 379.529 4.205 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)o2)cc1 6736584 MUAVIROGCSEXDD-UHFFFAOYSA-N 389.864 4.053 0 40 GIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C)C(C)C 6777994 DQGJZJQJBRZKQN-IBGZPJMESA-N 388.895 4.440 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)cc3o2)sc(C)c1C 6811413 IZCXWVVYJSWIMM-UHFFFAOYSA-N 385.441 4.209 0 40 GIAB CCCCn1nnnc1CSc1ncnc2sc(-c3ccccc3)cc12 6843074 UJJLDMAGISGPEH-UHFFFAOYSA-N 382.518 4.437 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NC[C@H](c1ccco1)N1CCCCC1 6869793 ZLCIHTVEYKPGPB-LJQANCHMSA-N 395.528 4.289 0 40 GIAB Cc1ccccc1OCC(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 7601133 NECNTTBSYOTVCH-UHFFFAOYSA-N 375.424 4.370 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(O)cc1 7872864 HTTVYTDRWIWORI-UHFFFAOYSA-N 390.468 4.442 0 40 GIAB CN1C2=C(C(=O)CCC2)C(c2ccc(Br)o2)C2=C1CCCC2=O 8091665 RXNVQBFNMJYMIY-UHFFFAOYSA-N 376.250 4.085 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8105597 IMCBAKPWCBXQET-HNNXBMFYSA-N 390.464 4.423 0 40 GIAB O=C(CSc1ncnc2sccc12)N1CCS[C@H]1c1ccccc1F 8187804 JTRUAKWIZRBYMJ-KRWDZBQOSA-N 391.518 4.197 0 40 GIAB CC(C)c1nnc(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)o1 8728956 FEKCUHAHFBAXBF-INIZCTEOSA-N 391.493 4.392 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1 9190510 PSJWQHZUJBBMAH-UHFFFAOYSA-N 375.380 4.091 0 40 GIAB O=C(CCc1nc(-c2ccccc2Cl)no1)NCCc1c[nH]c2ccccc12 9419375 FYWDJOVJOCPDEF-UHFFFAOYSA-N 394.862 4.163 0 40 GIAB CSCc1c(C(=O)OCc2cc(=O)oc3cc(O)ccc23)oc2ccccc12 9786321 MXPDZXPJIOVZIX-UHFFFAOYSA-N 396.420 4.465 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc2c(c1)OCCCO2 10027835 SPAABYZEFIGEKJ-UHFFFAOYSA-N 379.456 4.328 0 40 GIAB O=c1c2ccccc2n(Cc2cccc3ccccc23)c(=O)n1-c1ccccc1 10338748 FMNFWUQABPDDHP-UHFFFAOYSA-N 378.431 4.354 0 40 GIAB COc1cc(/C=C/c2ccncc2)ccc1OC(=O)c1c(OC)cccc1OC 11858527 MYJIUIMHLPTABP-BQYQJAHWSA-N 391.423 4.497 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3cccc(Oc4ncccn4)c3)CC2)cc1 12328451 IPBZGSWQPYFWMX-UHFFFAOYSA-N 375.472 4.061 0 40 GIAB Cn1c(=O)n(C)c2cc(NC(=O)CC34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)ccc21 12402576 AVWHWZZKMNAVPQ-TURSSXEVSA-N 381.520 4.202 0 40 GIAB Cc1ccc(N2C[C@@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1 12416174 ZFGHMNPKHVXRBD-AWEZNQCLSA-N 398.260 4.328 0 40 GIAB CCOC(=O)c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 12810064 WRXKPTBOTJKPAF-UHFFFAOYSA-N 396.390 4.079 0 40 GIAB CC(=O)c1cccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1 12997927 SSGJVKUKGOLBCQ-UHFFFAOYSA-N 386.455 4.273 0 40 GIAB CCN1C(=O)[C@@]2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21 13127209 KFGBUBWZEZNQET-XMMPIXPASA-N 396.450 4.205 0 40 GIAB CC(C)[C@H](C(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 14199894 UVLSDIYDDXLCOG-MOPGFXCFSA-N 397.968 4.038 0 40 GIAB CCCOc1ccc2c(c1)sc1ncc(NC(=O)c3cccc(C)c3)c(=O)n12 14291538 LCEDKYFUGHAAFL-UHFFFAOYSA-N 393.468 4.259 0 40 GIAB COc1c([C@@H]2C(c3c(C)cc(C)cc3C)=NO[C@@H]2C)cc2c(c1OC)OCO2 15082540 GYFUEUKGYFWELE-RDTXWAMCSA-N 383.444 4.264 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(C)cc3)n2)cc1 15991634 CCSNJKUXJGQOGD-AWEZNQCLSA-N 395.484 4.483 0 40 GIAB O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1cnccn1 17080176 YOASNQMGKAZNSM-UHFFFAOYSA-N 392.484 4.312 0 40 GIAB O=C1N[C@H](c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)Nc2ccccc21 19355686 YIZLLGMDHXTWPI-HIFRSBDPSA-N 390.283 4.413 0 40 GIAB CCCCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2ccccc21 20717296 QKCZASXFJAAWIQ-HSZRJFAPSA-N 386.455 4.297 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1 20765238 KKICTYUYJGAONV-UHFFFAOYSA-N 376.279 4.365 0 40 GIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)C(C)(C)C 21580207 AYAMALIUSFSOCP-UHFFFAOYSA-N 382.489 4.098 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1 21624008 LUHXWYZWPRPQDA-NRFANRHFSA-N 394.515 4.086 0 40 GIAB C[C@H](NCCc1ccc(O)cc1)C(=O)c1ccc(OCc2ccccc2)cc1 21985151 QKVNQEPGFVLFCE-SFHVURJKSA-N 375.468 4.375 0 40 GIAB CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(C(F)(F)F)ccc21 22236651 RTNKTOONWKEJTK-UHFFFAOYSA-N 380.410 4.493 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccc(Cl)cc3)cc21 22509365 KELZVRDTQCXRLC-UHFFFAOYSA-N 387.867 4.043 0 40 GIAB Cc1ccc2nc(COc3ccc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cn2c1 24969075 CMOQMKJNHPFLDF-HDICACEKSA-N 377.488 4.340 0 40 GIAB O=C1CCSc2ccc(C(=O)Nc3ccccc3OC(F)(F)F)cc2N1 27824904 KHHFGXRVLKKURE-UHFFFAOYSA-N 382.363 4.272 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)COc3cc(C)cc(C)c3)cs2)cc1 27990156 FHRGHUKEAPCIPY-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB CSc1ncc(Br)c(-c2nnc(-c3ccccc3Cl)o2)n1 28287111 FJXUQYZEWXAMIT-UHFFFAOYSA-N 383.658 4.331 0 40 GIAB CCc1c(C)sc2c1c1nc(-c3ccco3)nn1c(=O)n2Cc1ccccc1 32100998 JVYYLLBZAHCYNI-UHFFFAOYSA-N 390.468 4.285 0 40 GIAB COc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 36055843 KCWFPVHEPZVJLF-KWLZBDKBSA-N 394.559 4.049 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccc(Br)c1 37385746 SWTQPZJKBFVFNL-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)c(C)s1 40074272 OTNAHEDVSSZJPS-SGTLLEGYSA-N 394.487 4.275 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(OC)cc4)c32)cc1 40310155 AWWKBXCQZDKHRU-KRWDZBQOSA-N 392.411 4.316 0 40 GIAB biogenic C[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1cccc(F)c1 40413724 UBIOSFAGRUYHJT-SECBINFHSA-N 392.677 4.281 0 40 GIAB COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 40485896 XPJNNLORSFBKQI-OAQYLSRUSA-N 390.414 4.282 0 40 GIAB COc1ccc(Br)cc1NC(=O)c1ccccc1Br 44352710 REXOMILASIYIBU-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CN2CCCCC2)cc1 44932535 XQSUPVGLHXSFOJ-UHFFFAOYSA-N 388.515 4.097 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCc3ccccc3F)n2)C1 45754627 JXQXDEKYESZDFE-HUUCEWRRSA-N 375.513 4.331 0 40 GIAB COc1cc(C(=O)NCc2ccc(COC(C)C)cc2)cc(Cl)c1OC 48361768 JNWBYCIONPBQKZ-UHFFFAOYSA-N 377.868 4.212 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1 53680636 CCVHXCHOCLPFJV-GOSISDBHSA-N 387.863 4.026 0 40 GIAB CC(=O)Nc1ccc(F)c(C(=O)N2CCC(Oc3c(C)cccc3C)CC2)c1 54082864 NVNBPGLYXRPKBC-UHFFFAOYSA-N 384.451 4.085 0 40 GIAB O=C(Nc1ccc(-n2cccn2)nc1)N(Cc1ccco1)Cc1cccs1 57992083 GCALMWTZVRRZCR-UHFFFAOYSA-N 379.445 4.156 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc4[nH]ccc34)c(=O)oc2c1 58175605 DRZHQNGFGVFJHB-UHFFFAOYSA-N 376.412 4.163 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1C 59843115 IOZDXPPLDDQHHO-UHFFFAOYSA-N 397.283 4.435 0 40 GIAB O=C1Nc2ccccc2[C@@]12CCN[C@H]2c1ccc(OCc2ccc(F)cc2)cc1 61720466 UPEDLYRJCFFGER-LADGPHEKSA-N 388.442 4.329 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)cc(F)c1 67293291 AQTUCCDAMUFRCM-DAFNUICNSA-N 393.349 4.296 0 40 GIAB FC(F)(F)c1cccnc1N1CCO[C@H](c2ccccc2Br)C1 72073135 SUFJOXUUYFNFGI-AWEZNQCLSA-N 387.199 4.441 0 40 GIAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N2CCCC2)sc2ccccc12 72370813 BZGNSOYLYYYLHQ-QGZVFWFLSA-N 384.545 4.471 0 40 GIAB O=C(NC1(c2nc(C3CC3)no2)CCCCC1)c1ccccc1Br 77197382 PCRICFSZCYOVIA-UHFFFAOYSA-N 390.281 4.299 0 40 GIAB CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1 83263649 JCCWWMMCQFEUMW-UHFFFAOYSA-N 394.320 4.167 0 40 GIAB NC(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1 95960168 UTGBCTHZYNACLU-UHFFFAOYSA-N 391.374 4.180 0 40 GIAB COc1ccnc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)c1 95976621 YBJUYRDCXFYZOU-UHFFFAOYSA-N 393.472 4.397 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2ccco2)C12CCCC2 96344623 AVJGTXMSPSQVBP-OAQYLSRUSA-N 394.515 4.291 0 40 GIAB O=C1CCc2cc(NC(=O)[C@H]3C[C@H]3c3ccccc3C(F)(F)F)c(F)cc2N1 97165447 MGZVDJMICPIBPO-STQMWFEESA-N 392.352 4.471 0 40 GIAB COc1cc2ccccc2cc1C(=O)/N=c1/sc2cccc(OC)c2n1C 97549920 SVGQEDFLOZKCPO-QURGRASLSA-N 378.453 4.151 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C(=O)N2CCCC[C@@H]21 97944100 DTJNNWGZOCYSMQ-HXUWFJFHSA-N 381.451 4.179 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1 100426477 FLWNNCHEZSNOBO-WOJBJXKFSA-N 381.451 4.173 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 102301562 CYQSUAAOZKUPHT-CALCHBBNSA-N 394.858 4.356 0 40 GIAB COCc1c(C(=O)O[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2ccccc12 104899890 FOTDWGDKOROBFO-LFRCEIEQSA-N 399.487 4.065 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 218828544 OURURKUYYAXPMX-HNNXBMFYSA-N 392.293 4.028 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 223578988 XQILWWHENWIPRI-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224928824 SCMNMXHBFBBESF-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 224961876 LNSUSPINFXBSHA-MRXNPFEDSA-N 380.488 4.110 0 40 GIAB O=C(NCCc1ccc(F)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 225129303 AMVZZLRVAXHSEX-HKWRFOASSA-N 394.471 4.017 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225584905 AIFWCVUYYAFFIS-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB Cc1cccc(NC(=O)CCc2nc(-c3ccc(Br)cc3)no2)c1 225818364 JQWSMSJXXKDKGH-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(O)cc3)CC2)c1 257243620 IHUPMXVRXJJMFJ-OAQYLSRUSA-N 375.896 4.150 0 40 GIAB Cc1noc(C)c1-c1ccc([C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)nc1 257296484 RDBOFHXIXUEKGZ-FQEVSTJZSA-N 397.500 4.020 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@H]21 257314528 UXJWWWHAYCLMJD-MTNOOBJLSA-N 389.492 4.409 0 40 GIAB COc1ccc(-c2cc(C)nc(SCc3nc(O)c4ccccc4n3)n2)cc1 408580564 CJRVHRIFJSNBDS-UHFFFAOYSA-N 390.468 4.402 0 40 GIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccccc1Cl 408624113 BBWYPIRTPVMPCE-UHFFFAOYSA-N 375.664 4.479 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1 408707045 GLQGBNCGEAZVRN-WWDZGPRUSA-N 386.536 4.159 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4cccc(F)c4)o3)C2=O)c1 409228182 VKOLUPPDPKFVDH-XDHOZWIPSA-N 376.387 4.487 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)cc1 409253248 ZHEDNTGFNXISQO-KGENOOAVSA-N 385.467 4.495 0 40 GIAB CC(C)(C)c1ccc(CCCC(=O)N=c2ccn(CCc3ccncc3)[nH]2)cc1 524301277 ADVDGRYZXANETK-UHFFFAOYSA-N 390.531 4.202 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)c2cccs2)cc1C 585146737 JLTASQOAWUJIBV-MRXNPFEDSA-N 375.515 4.377 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1nc2ccccc2[nH]1 604418629 MFXMTZAKUPGUEB-SFHVURJKSA-N 392.459 4.483 0 40 GIAB O=C(NC[C@@]1(O)CCCc2sccc21)C1c2ccccc2Oc2ccccc21 1889298781 KKSMNORIBDNEHV-QHCPKHFHSA-N 391.492 4.326 0 40 GIAB CC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1C 630521 CQJGDYZEMIGJCJ-UHFFFAOYSA-N 380.396 4.163 0 40 GIAB biogenic CCN(CC)C(=O)c1cc(Cl)c(=O)n(Cc2c(Cl)cccc2Cl)c1 1400052 VRXVNUOBRFMELE-UHFFFAOYSA-N 387.694 4.339 0 40 GIAB Cc1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 1786165 AUSCNPCASOECJV-UHFFFAOYSA-N 375.255 4.388 0 40 GIAB Cn1c(Cn2cnc(Cl)c2Cl)nnc1SCc1ccccc1Cl 2158134 UJXHKTNWEYRWRJ-UHFFFAOYSA-N 388.711 4.312 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1 2449353 ZPNKWQFANFWLDK-UHFFFAOYSA-N 380.860 4.444 0 40 GIAB COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)nc1C 2503088 PGJAKIYTDCDYQW-UHFFFAOYSA-N 380.425 4.114 0 40 GIAB COc1ccccc1[C@H]1SCCN1S(=O)(=O)c1cccc2ccccc12 2647493 DFRADBHLOWMZHL-HXUWFJFHSA-N 385.510 4.285 0 40 GIAB O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 3044689 HCNWQZGTWOIGPB-UHFFFAOYSA-N 380.395 4.149 0 40 GIAB CC(C)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1 4087106 QDEMEVNHYSHEOG-UHFFFAOYSA-N 393.512 4.019 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@](=O)C3)c1 4224537 XRDFUURTOQFUGJ-NDEPHWFRSA-N 393.512 4.121 0 40 GIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)N(C)[C@]23CCCC[C@@H]2[C@H]1c1ccccc1O3 4569007 MMLUGARTGRZYLY-ONOGEGBSSA-N 390.483 4.084 0 40 GIAB C[C@H](Oc1cccc(Br)c1)C(=O)NCc1ccc(-n2cccc2)cc1 4628801 ZLBZQIUEGBOBIX-HNNXBMFYSA-N 399.288 4.324 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCCCC3)c1 4767634 VRJGHVBWHSVALM-CQSZACIVSA-N 385.485 4.404 0 40 GIAB CCC[C@@H](C)c1nnc(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1 4815787 PQKQWECOXNINKY-SECBINFHSA-N 396.900 4.314 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@@H]1c1ccccc1 4816898 USRCDZLPFLRYCR-RTBURBONSA-N 376.460 4.154 0 40 GIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1Cc1ccco1 5078685 RKWLNXHNTXARFS-UHFFFAOYSA-N 399.468 4.197 0 40 GIAB O=C(Nc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1)c1ccco1 5350534 GORKHJYDMQLCOA-UHFFFAOYSA-N 396.410 4.404 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(N2CCCCS2(=O)=O)cc1 5438565 RQPSLDXHCPAJCJ-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21 5485110 PGNDRHLVMJQKAF-RUZDIDTESA-N 398.462 4.138 0 40 GIAB O=C(CSc1ncnc2sccc12)OCCOc1ccc(Cl)cc1 5563002 INUZFPKLUYXGIT-UHFFFAOYSA-N 380.878 4.059 0 40 GIAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)C1CC1 5714001 BQDHPWOSZHKBAH-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccsc2)NC(=S)N1 5861874 YQFJXIASXVQAJG-CQSZACIVSA-N 397.447 4.198 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1 6120377 CUQJPWLFGZLXOU-VUSFMPOISA-N 388.423 4.021 0 40 GIAB Brc1cccc(-c2cc(-c3nc4c5ccccc5ncn4n3)n[nH]2)c1 6449027 RMTWVSXTNVPASW-UHFFFAOYSA-N 391.232 4.097 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1cccc(F)c1 6551262 GTVPPUIJDJNHGG-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB Cc1ccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c(C)c1 6714736 FZBPYPLFKYQNPN-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB C[C@H](OC(=O)c1cc(Cl)ccc1F)C(=O)N[C@H]1CCCc2ccccc21 7523117 FJJGYQVJPJBINK-SGTLLEGYSA-N 375.827 4.218 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 7642155 PKZTWLIMDVSZEI-UHFFFAOYSA-N 392.886 4.494 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2)c1 7757722 XPFHQXSEZASLSA-UHFFFAOYSA-N 399.472 4.227 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1nc2ccccc2s1 7767324 GPBRKQSCNKFBHJ-SNVBAGLBSA-N 377.263 4.465 0 40 GIAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nc2ccccc2s1 7767890 YFIPXVJYPNSFLK-QGZVFWFLSA-N 381.501 4.388 0 40 GIAB CN(C)C[C@H](NC(=O)/C=C/c1cc(Br)ccc1F)c1ccccc1 7817747 OPBBELZPZJYMCZ-MZEUMTGBSA-N 391.284 4.021 0 40 GIAB C[C@H]1Cc2cc(-c3csc(-c4ccsc4)n3)ccc2N1S(C)(=O)=O 8102878 XVMLWRAWMBHYLW-NSHDSACASA-N 376.528 4.249 0 40 GIAB COc1ccc(CCN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1OC 8325980 XNQLLQDBICDBOG-UHFFFAOYSA-N 391.393 4.345 0 40 GIAB Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)no1 9206573 XRXTVVLQNXIJDF-UHFFFAOYSA-N 386.383 4.113 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nnc(Nc2ccccc2F)s1 9509162 KPCUPEJGFDTQED-UHFFFAOYSA-N 380.514 4.162 0 40 GIAB COc1cc(Cl)c(NC(=O)c2cc(C)nc3c2cnn3C(C)C)cc1OC 11070028 FJVOCZFKBXIWOS-UHFFFAOYSA-N 388.855 4.244 0 40 GIAB O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2[C@@]1(O)Cc1ccncc1 12377272 SRYWMJDKZRNYCJ-NRFANRHFSA-N 398.384 4.078 0 40 GIAB COc1cccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(CC(=O)O)c3n2)c1 12395270 MBNFQYIDAXHPFC-UHFFFAOYSA-N 391.349 4.088 0 40 GIAB CCCOc1c(Br)cc([C@H]2NC(=O)c3ccccc3N2)cc1OC 12526744 LUBQAWMMOVQVEH-QGZVFWFLSA-N 391.265 4.101 0 40 GIAB COc1cccc(Oc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1 12552878 GOUZUGJFYHZHSH-UHFFFAOYSA-N 397.740 4.101 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2Br)N1C[C@H]1CCCO1 12772835 VIJPDXDSBHCYDM-ACJLOTCBSA-N 387.277 4.195 0 40 GIAB Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)cc1 13213795 KUDIKTOHGKACKN-YADHBBJMSA-N 397.413 4.025 0 40 GIAB CCN(CC)C(=O)C(=O)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 14136066 BBVXZYFJUWGRDJ-UHFFFAOYSA-N 398.890 4.425 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1)c1ccccc1 14792879 NDVITLCTHKOADZ-INIZCTEOSA-N 376.431 4.498 0 40 GIAB COc1ccc(CN2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 19116882 URPYDKQELFEZEC-QGZVFWFLSA-N 390.409 4.402 0 40 GIAB COCCC(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19452004 HLJHQBVRZIUZEX-GFCCVEGCSA-N 399.413 4.108 0 40 GIAB CCc1noc(C)c1C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C 19521257 DJRHRPNWTPXIIS-DWLFOUALSA-N 381.520 4.028 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccc(Cl)c1Cl 19983593 MBNKIFWBLWZYSV-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)Nc1nc2cc3c(cc2s1)OCCO3 21768634 UTYLPHAFEAGRLS-UHFFFAOYSA-N 379.441 4.120 0 40 GIAB Cc1cc(C)c(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c(C)c1 22380660 RPQKILLDMVYESE-UHFFFAOYSA-N 396.512 4.170 0 40 GIAB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)NCc1ccccc1F 23123935 TVICRIRVJNIHOO-SOFGYWHQSA-N 387.304 4.358 0 40 GIAB Cc1ccc(Br)cc1S(=O)(=O)N(Cc1ccccc1)C1CC1 24443582 NGLHVDFJGUYPON-UHFFFAOYSA-N 380.307 4.111 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)Cc2coc(-c3ccccc3)n2)cc1 27027177 FUHQBXJXNMYXAC-UHFFFAOYSA-N 377.444 4.005 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC(Cc2ccccc2)CC1 28199150 NKIVWADOTUFJPA-DEOSSOPVSA-N 388.511 4.432 0 40 GIAB Cc1c(-c2cc(-c3cnn(C)c3C)n(Cc3ccccc3Cl)n2)cnn1C 36611632 QUBFDAANOKSINW-UHFFFAOYSA-N 380.883 4.003 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2C(=O)C1CCN(C(=O)c2ccoc2)CC1 40090504 RTYKLPVHYXICPA-UHFFFAOYSA-N 380.488 4.235 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)[C@H](Oc3ccccc3)c3ccccc3)cc2NC1=O 40131806 QXTKNAYVXIUCGF-QVKFZJNVSA-N 388.423 4.165 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CCOCC1(C)C 40157874 SQPSVLWKEGJCAS-UHFFFAOYSA-N 389.293 4.071 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 44204210 RRXDZMDQWPZADK-CYBMUJFWSA-N 396.497 4.428 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)c2cc(-c3cccc(OC)c3)[nH]n2)c1 51315603 AVNQNECBPPHTRX-UHFFFAOYSA-N 381.432 4.135 0 40 GIAB CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1nc2ccccc2[nH]1 55441887 QBBHFWPDUBYHCU-LIRRHRJNSA-N 392.459 4.037 0 40 GIAB CCN(Cc1cc(=O)oc2cc(C)c(Cl)cc12)C[C@@H]1COc2ccccc2O1 57451287 AEMGZXJTDIVNAA-MRXNPFEDSA-N 399.874 4.417 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2c(-c3ccc(F)cc3)ncn2C)c1 58180759 VBKOOVDOVXFJCV-UHFFFAOYSA-N 382.395 4.047 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)c1cc(C)n(Cc2ccco2)c1C 58326886 MEYYMLQHWVCJCW-UHFFFAOYSA-N 376.416 4.357 0 40 GIAB CCc1ccc([C@H](C)NC(=O)c2ccc(I)cc2)cc1 70134358 HEIJDZIXCRQMPY-LBPRGKRZSA-N 379.241 4.345 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@@H](C)N[C@@H](Cn1cccn1)c1ccccc1 72294889 VRAOOQYRYOMGMW-GCJKJVERSA-N 376.504 4.365 0 40 GIAB Cc1cc(-c2cc(=O)n(Cc3c(F)cccc3F)nc2-c2cccs2)on1 72337069 JHVADEPEEXWJGP-UHFFFAOYSA-N 385.395 4.262 0 40 GIAB COc1cccc(-c2cccc([C@@H]3CCCN(C(=O)Cc4cccnc4)C3)n2)c1 72349379 QJWDUPPUXBXWDK-HXUWFJFHSA-N 387.483 4.101 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72349396 MICBZKHSTGLWNB-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB Cc1nc(CNC(=O)[C@@H](C)Cc2c(C)noc2C)oc1-c1ccc(Cl)cc1 79076358 ZIVMEBLRUTWHDT-NSHDSACASA-N 387.867 4.403 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)CN1Cc2ccccc2C1 84064639 CPLCKPYWXIJNHB-CQSZACIVSA-N 395.503 4.451 0 40 GIAB CN(C)c1ccc([C@@H](O)CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 90611814 LTDJHDHNDPIOKK-FQEVSTJZSA-N 386.923 4.068 0 40 GIAB O=C(N1CCC(Oc2cccnn2)CC1)C1(c2ccc(Cl)cc2)CCCC1 96102913 SHDSYWSDTPPWOQ-UHFFFAOYSA-N 385.895 4.012 0 40 GIAB COc1ccc2[nH]c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(C)c2c1 96118764 RZSRJCRONGJYNT-UHFFFAOYSA-N 398.890 4.262 0 40 GIAB COc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)cc1 100834905 NJQJSFOWHXORHS-KRWDZBQOSA-N 383.249 4.105 0 40 GIAB C[C@@H]1CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C2=C(O)C1 102602486 DOOBKNCXYQNIFX-NXSYQRQQSA-N 384.308 4.493 0 40 GIAB COc1cc(OC)c(N[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1Cl 105119546 KKIPNTRTSGRPBI-MRLBHPIUSA-N 380.916 4.099 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N1CCCC1 222636449 HUMRUWYPOZUKEB-KRWDZBQOSA-N 392.499 4.207 0 40 GIAB Cc1ccc(-c2nnc(NS(=O)(=O)Cc3c(F)cccc3Cl)s2)cc1 222999515 VPIOKXKBVJWGGV-UHFFFAOYSA-N 397.884 4.248 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223090801 FWRGFHQXWHEYGU-MSOLQXFVSA-N 384.495 4.090 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1Cl 223483418 LFUISFQYBVLDSF-UHFFFAOYSA-N 392.242 4.324 0 40 GIAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)C(C)C 223553442 AWEZHMXXQZUTEJ-JOCHJYFZSA-N 396.531 4.337 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)N1CCCC1 224121322 SDJIUQAAMRARBQ-KRWDZBQOSA-N 392.499 4.207 0 40 GIAB O=S(=O)(NCc1cccc(CN2CCCC2)c1)c1cc(Cl)ccc1Cl 224609203 FYIFFTHUGPTZQF-UHFFFAOYSA-N 399.343 4.068 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1cccc(CN2CCCC2)c1 224624868 PLKIYDHGFGYFOC-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225052229 UEDRZNRTRQNNOH-PMACEKPBSA-N 380.532 4.178 0 40 GIAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(Br)cc2)c1 225631663 SOCDSOTYBRCSAR-UHFFFAOYSA-N 382.323 4.052 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225713407 WMKULIXZIGUKEW-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB O=C(C1CCCCC1)N1CCO[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257258297 KTGAEPISUMYFIE-IBGZPJMESA-N 388.895 4.399 0 40 GIAB O=C(c1cncs1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257281798 ORAUUPWXHPAVSY-CQSZACIVSA-N 387.892 4.395 0 40 GIAB CC(C)(C)CC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(N)=O)CC1 257336007 YMTDSZRMDGCLIB-UHFFFAOYSA-N 392.543 4.426 0 40 GIAB S=C(c1ccccc1Oc1ccc(Br)cc1)N1CCOCC1 408724071 DPXSVDWWADZLLV-UHFFFAOYSA-N 378.291 4.249 0 40 GIAB O=C(CCNC(=O)OCc1ccccc1)Nc1nc(-c2ccccc2)cs1 408736728 GMJPDFFPUNPKEC-UHFFFAOYSA-N 381.457 4.065 0 40 GIAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O 409149109 XNTPVZLISDVWSC-CPNJWEJPSA-N 383.469 4.257 0 40 GIAB CN(C)C(=O)COc1ccc(-c2noc([C@@H]3CC[C@@H]3c3ccc(F)cc3)n2)cc1 528121290 KQBXQKHVMMUXPM-RTBURBONSA-N 395.434 4.004 0 40 GIAB CN(C(=O)Nc1ccc(-c2csc(C(F)(F)F)n2)cc1)[C@@H]1CCCNCC1 561019628 BYRMZCSQPWIDRD-CQSZACIVSA-N 398.454 4.435 0 40 GIAB CC(C)n1nccc1[C@@H]1OCCC[C@H]1C(=O)N[C@H]1CCCN(C)c2ccccc21 577065401 HUNOESBHIGAXRT-XQBPLPMBSA-N 396.535 4.019 0 40 GIAB O=C(Nc1cn(Cc2ccccc2)nn1)N1CCC[C@@H](c2ccc(F)c(F)c2)C1 585123646 UHABXTIZEVSLTQ-QGZVFWFLSA-N 397.429 4.016 0 40 GIAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)C4CCCCC4)CCO3)n2)s1 643550353 CPDPDAHHXFQILU-QGZVFWFLSA-N 386.521 4.070 0 40 GIAB CC(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 1554647430 SIKMKCQLFLYJFX-PMACEKPBSA-N 396.443 4.267 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(Cc3nc4c(s3)CCC4)CC2)nn1 1775965794 HYCCELNNQKQIHL-UHFFFAOYSA-N 386.565 4.010 0 40 GIAB O=C(O)c1ccc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 956564 REDVDJRVJSXXOA-UHFFFAOYSA-N 380.400 4.011 0 40 GIAB CCNC(=O)c1c(NC(=O)COc2c(C)cccc2C)sc2c1CCCC2 976023 UFIWRZIDODNZHG-UHFFFAOYSA-N 386.517 4.011 0 40 GIAB CC(=C/c1ccccc1)/C=C1/SC(=S)N(NC(=O)Cc2ccccc2)C1=O 1221254 NHYFWCDROMNHIF-SXDCBDFHSA-N 394.521 4.108 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)N(C)C)cc2c1 1367100 QKHQZHWDDSEKRA-UHFFFAOYSA-N 383.879 4.174 0 40 GIAB COc1ccc(OC)c(NC(=O)CCCOc2cccc(Br)c2)c1 2624591 DGOPOCNNMGJOJI-UHFFFAOYSA-N 394.265 4.264 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)c2ccc(OC)cc2OC)c1C 2645104 DXFWYRNHIRMWLZ-UHFFFAOYSA-N 393.439 4.163 0 40 GIAB CC[C@H](C)OC(=O)c1c(NC(=O)c2cnn(CC)c2)sc2c1CCCC2 2792375 QTYWZVHNUXDIOR-LBPRGKRZSA-N 375.494 4.051 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)cc1 3250488 LGWHNWVBPNUJRY-LBPRGKRZSA-N 379.334 4.092 0 40 GIAB COc1ccc(C(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)cc1 4251296 ORJRNGKSRBJVBO-UHFFFAOYSA-N 375.453 4.380 0 40 GIAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12 4292211 OKIFLFPVXAIFOV-UHFFFAOYSA-N 399.859 4.164 0 40 GIAB Cc1cc(C)n2nc(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)nc2n1 4313201 FAGTWDUKBLCMMD-UHFFFAOYSA-N 386.480 4.287 0 40 GIAB CCOc1ccc(CC(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1 4570768 AARLDXBGABNTQO-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB COc1ccc(-c2nc3ncccn3c2Nc2ccc(OC)c(OC)c2)cc1 4733998 ISGCJQXJTLIAOW-UHFFFAOYSA-N 376.416 4.166 0 40 GIAB Cc1cccc(S(=O)(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)c1 5108310 QBRPGFFTSXNBIJ-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB CCOC(=O)c1c(N2C(=N)SCC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 5598520 AOJRMHYWGUHJFB-SNVBAGLBSA-N 380.535 4.090 0 40 GIAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc4nc(C)sc4c3)cc2C1=O 6558162 RKYPGDBQQHESEO-UHFFFAOYSA-N 393.468 4.253 0 40 GIAB CN(C)S(=O)(=O)c1ccc(SCc2ccc(-c3ccccc3)cc2)nc1 6586766 ITTBFZIZRUZISZ-UHFFFAOYSA-N 384.526 4.291 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1CCC1 6602468 RVOIUCCIBSAROO-UHFFFAOYSA-N 378.881 4.188 0 40 GIAB O=C1N/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)N1c1ccc(Cl)cc1 6970402 MFUFNKMSXPUVTP-XMHGGMMESA-N 381.863 4.428 0 40 GIAB COc1cc(C(C)=O)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1 7200885 CEAGYXQBGARUCF-LBPRGKRZSA-N 392.249 4.066 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C)c(C)c1)=N[C@@H]2c1ccc(Cl)cc1 7496363 BILYPHQDDFZPNS-IBGZPJMESA-N 393.878 4.262 0 40 GIAB Cc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2 7711193 QGIOJUOYNBGFJO-UHFFFAOYSA-N 391.423 4.053 0 40 GIAB CN(c1c(-c2ccccc2)c2ccccc2[nH]c1=O)S(=O)(=O)c1cccs1 8134339 VWAPGCUAWFNAFN-UHFFFAOYSA-N 396.493 4.082 0 40 GIAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 8328080 GMIJSPZXOGVFNO-LJQANCHMSA-N 395.503 4.232 0 40 GIAB C[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)Nc1ccc(Cl)cn1 8392528 NPDMJPGPAQKJKX-SECBINFHSA-N 394.287 4.293 0 40 GIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(C)cc1 8433764 WXVSVYWLHHBJOO-UHFFFAOYSA-N 376.250 4.115 0 40 GIAB O=C(Nc1nc(C(=O)NCc2ccc(F)cc2)cs1)c1ccc(Cl)cc1 8873313 GXOQUXVRLDSWRI-UHFFFAOYSA-N 389.839 4.118 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(N3CCC(C)CC3)n2C2CC2)cc1 9054428 YOZXJQQAZDRZOD-MRXNPFEDSA-N 399.564 4.277 0 40 GIAB CCc1cccc(CC)c1NC(=O)CCCn1cnc2c(C)cccc2c1=O 10412908 UONAGEBOJHPDCE-UHFFFAOYSA-N 377.488 4.249 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCc2ccc(C)c(Cl)c2)cc1 10740083 NUBZHKFSBNBXOG-UHFFFAOYSA-N 387.863 4.356 0 40 GIAB C[C@H](CCN1CCC(c2cc(O)nc(-c3cnccn3)n2)CC1)c1ccccc1 12220679 JPBVIXNUFOOBLL-QGZVFWFLSA-N 389.503 4.012 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@H](c3ccccc3)c3ccncc3)on2)cc1 12371005 UMNYOEVTOXQXTH-JOCHJYFZSA-N 385.423 4.265 0 40 GIAB CCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C 12521142 ULGSYEDIRZVUMZ-UHFFFAOYSA-N 386.395 4.163 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1Cl 12736445 MZWOCNKTZNSAMA-UHFFFAOYSA-N 383.629 4.019 0 40 GIAB Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1Cl 12788109 GEYPCZYSZDWPCC-LJQANCHMSA-N 394.858 4.447 0 40 GIAB CSc1ncccc1C(=O)Nc1nnc(SCc2ccccc2F)s1 12803205 WFOMERXNYGHHNU-UHFFFAOYSA-N 392.506 4.339 0 40 GIAB O=C(NCCCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1ccsc1 12925675 TVAFVXXGGKIPFB-INIZCTEOSA-N 399.541 4.232 0 40 GIAB CCC(C)(C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1 14632503 CAKZZHFMFXMJJW-IRXDYDNUSA-N 377.481 4.216 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)C3CCCCC3)C1)N2 19127572 UDBMEGBISFJZLT-YESZJQIVSA-N 380.483 4.001 0 40 GIAB O=C(Nc1ccccc1OC[C@H]1CCCCO1)c1cccc(Cn2cccn2)c1 19350051 ZTKANHWEGJJQQD-HXUWFJFHSA-N 391.471 4.132 0 40 GIAB CCC(=O)N1CC[C@@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)NC(C)C)C1 19498430 JBORSHNJXXNICL-VWLOTQADSA-N 392.543 4.358 0 40 GIAB COc1ccccc1CN1CCC[C@H](c2cc(C(=O)NC3CCCCC3)on2)C1 19570300 HNKKRTBEDNQKCQ-KRWDZBQOSA-N 397.519 4.125 0 40 GIAB NC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccccc2)CC1 19700422 IDKCPTVLHQUZCQ-UHFFFAOYSA-N 398.506 4.304 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl 20151481 PQBXINVNGLCUBD-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(N(C)CC(=O)N3CCCC3)c2c1C 21760237 WRPUQKXCIKRNJB-UHFFFAOYSA-N 386.546 4.095 0 40 GIAB CCN(CC)CCNCc1cccc(OC)c1OCc1ccccc1Cl 22075196 MWPDTZMEQPZMKJ-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB COc1ccc(CNC(=O)CSCc2cccc3ccccc23)cc1OC 24065612 XMHAZROMKOPQTC-UHFFFAOYSA-N 381.497 4.407 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C)n(C2CCCC2)n1 28246973 QCWXCQJSPVICGR-LLVKDONJSA-N 383.418 4.105 0 40 GIAB COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OCc1ccc(C(N)=O)cc1 29344519 GAAQQAAKSFHEIA-UHFFFAOYSA-N 388.634 4.111 0 40 GIAB Cc1ccc(-c2nnc(SCc3ccc(-n4nc(C)cc4C)cc3)n2N)cc1 30533669 HAIATIUWGJDTMP-UHFFFAOYSA-N 390.516 4.062 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)Nc3nc4ccc(OC)cc4s3)cc2c1 32906235 CHEDYIRLNHYSMI-UHFFFAOYSA-N 383.429 4.056 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(C[C@H](C)c3ccccc3)o2)cc1 32957355 UNGZYIQTZBAZGI-AWEZNQCLSA-N 383.473 4.155 0 40 GIAB Cc1nc2c(-c3ccccc3)nc(SCC(=O)N3CCCCC3)nc2s1 35682632 AFEJDBHIWNRNFG-UHFFFAOYSA-N 384.530 4.166 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)CCc2ccco2)c2cnn(Cc3cccs3)c2n1 39555182 GZGIKPAQYMXRPW-AWEZNQCLSA-N 394.500 4.194 0 40 GIAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC1CCCCCC1 40134524 PNGKEWSBERNZIF-UHFFFAOYSA-N 394.441 4.284 0 40 GIAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1)c1cccs1 40157320 HXWOWHGKXQAEMU-UXHICEINSA-N 398.572 4.433 0 40 GIAB O=C(Nc1ccc(OC(F)F)c2ncccc12)c1cc2ccccc2oc1=O 40989912 IXVOYDAPHOADME-UHFFFAOYSA-N 382.322 4.195 0 40 GIAB CC(=O)c1sc(NC(=O)c2cn(C)nc2C(F)(F)F)nc1-c1ccccc1 47197205 JKOIHZBMLFMMTO-UHFFFAOYSA-N 394.378 4.017 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3n3c(C)nnc23)cc1Cl 49421773 BPXVAHYXOBJCOF-UHFFFAOYSA-N 397.891 4.279 0 40 GIAB C[C@@H](COc1ccc(F)cc1)NC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 52564342 PHRPMFDPUPNXNT-JKSUJKDBSA-N 397.450 4.323 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(OC)c1 59294611 XMTCJNWTNXBYGM-UHFFFAOYSA-N 390.439 4.137 0 40 GIAB C[C@@]1(C(=O)Oc2ccc(Cl)cc2Br)Cc2ccccc2C(=O)O1 69377137 LXTJCUQMFQTUSU-KRWDZBQOSA-N 395.636 4.180 0 40 GIAB CC(C)NC(=O)N1CCCCC[C@H]1C1CCN(c2ncnc3ccccc23)CC1 69818408 ZTWBXFQRQMUSPW-NRFANRHFSA-N 395.551 4.209 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc(Cl)ccc1Cl 70761646 JXGMHNQNAQTMGM-KRWDZBQOSA-N 396.295 4.159 0 40 GIAB Cc1cc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cnc1N1CCOCC1 72219370 SHXXIGPCYCAJMA-NRFANRHFSA-N 395.503 4.090 0 40 GIAB C[C@H]1CN(CC(=O)N[C@@H](C)c2cccc3ccccc23)c2ccccc2NC1=O 78954026 SDYVOGUVGORODM-IRXDYDNUSA-N 387.483 4.112 0 40 GIAB CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc3nn(C(C)C)cc3c2)CC1 78974910 QVJZDIACFHNMLN-UHFFFAOYSA-N 399.539 4.166 0 40 GIAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC(C)C)cc1 79190085 PDAJCOOBOKIHRV-NQIIRXRSSA-N 394.423 4.036 0 40 GIAB biogenic CC(C)(C)c1nnc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)s1 84325392 DVHWAHISLNFTPW-QPJJXVBHSA-N 375.881 4.460 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)N1CC=C(c2ccc(O)cc2)CC1 84393301 FTMGGLZBOHPKAM-UHFFFAOYSA-N 377.362 4.106 0 40 GIAB CCC[C@@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)Nc2ccccc2)N=C1O 94992723 ZIVNWKFRBJNKRI-CYBMUJFWSA-N 375.494 4.044 0 40 GIAB Cc1ccc(OCc2nc(CN[C@H](C)c3ccc(NC(N)=O)cc3)cs2)cc1 95959251 FHOZDJFCFTXHHQ-OAHLLOKOSA-N 396.516 4.372 0 40 GIAB CCc1ccc(C(=O)N2CCC3(CCN(Cc4cccc(OC)c4)CC3)C2)cc1 96046649 IUHPVGHPYMVVKS-UHFFFAOYSA-N 392.543 4.386 0 40 GIAB COc1cccc(NC(=O)COc2ccc3occ(C(=O)c4ccco4)c3c2)c1 96184228 KOOCCLIEXFINKP-UHFFFAOYSA-N 391.379 4.283 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCc1ccc2c(c1)CCO2 96222786 YNBVGBKSCTYYGF-OAQYLSRUSA-N 390.483 4.238 0 40 GIAB biogenic Cc1nc(-c2ccccc2)nc2c1COC[C@]21CCN(Cc2ccc(F)cc2)C1 96244650 FFQYJHNMSVHZMR-XMMPIXPASA-N 389.474 4.265 0 40 GIAB CCN1c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc2C(=O)N2CCCC[C@@H]21 97944098 YAFVXVPOOYECAI-OAQYLSRUSA-N 377.488 4.348 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1cccc(Cl)c1 98212567 KSFWBGDBZKZFMX-UHFFFAOYSA-N 380.879 4.129 0 40 GIAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118925021 DCPCOYRRYCABSA-ZGIWMXSJSA-N 376.537 4.283 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)N3CCS[C@H](c4ccco4)CC3)c2O1 207004049 ARSPFIFOEFIRJK-SFHVURJKSA-N 387.501 4.079 0 40 GIAB COC1CCN(C2CCN(C(=O)CCc3c(Cl)cccc3Cl)CC2)CC1 217766278 RIYKUDUHZBDRAR-UHFFFAOYSA-N 399.362 4.028 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1cccc(C)c1C 219310616 DAEKQYWVEMMLDP-QFBILLFUSA-N 383.488 4.498 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 219554426 RVKZNEMXTKMCJP-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB COc1ccc(OCCCC(=O)Nc2nnc(SCC(C)C)s2)cc1 223085071 GOAVSXDJJDOGBU-UHFFFAOYSA-N 381.523 4.093 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224006815 IMJXBQJOZNGSJL-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1C1CCCC1 225011562 JAMKMDWLNCUIBI-LEWJYISDSA-N 392.528 4.440 0 40 GIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225041311 JKIYKSZEWDNTNJ-LJQANCHMSA-N 398.572 4.155 0 40 GIAB Cc1cc(C)c(N(CC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 225059802 CSNFLSJBUXUELP-UHFFFAOYSA-N 383.469 4.045 0 40 GIAB O=C(NCc1cccnc1-c1ccsc1)C1(c2ccccc2)CCOCC1 225645440 MFNGYUXOLTWYIX-UHFFFAOYSA-N 378.497 4.175 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCC[C@@H]3C)n2)cc1 225946557 JUFISUDNRVENEE-AWEZNQCLSA-N 389.956 4.304 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257274902 NNDRWLROCZZLKF-SFHVURJKSA-N 394.446 4.190 0 40 GIAB O=C(c1ccccn1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257335594 YKYSHDUDLYTLAP-MRXNPFEDSA-N 381.863 4.334 0 40 GIAB O=C(c1ccccc1Br)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2 390829568 FFOWQUCRPVDVGI-KBPBESRZSA-N 387.277 4.059 0 40 GIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1O 409234214 JDBQHWQQEARJFI-RIYZIHGNSA-N 393.226 4.195 0 40 GIAB CCCN1C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O 409234712 XOKJBOIAGJCBSD-UVTDQMKNSA-N 375.222 4.012 0 40 GIAB CN(C)[C@H](CNC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1cccs1 514439016 RQVHEMWESDMQKS-HXUWFJFHSA-N 396.560 4.421 0 40 GIAB CC(C)[C@@H](NCc1ncc(Cl)cc1Br)[C@H](O)c1ccccc1 527699380 FPWRHMOAIOQMAQ-IAGOWNOFSA-N 383.717 4.345 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 544412733 NRKGBOWXTOWUDE-JOCHJYFZSA-N 392.543 4.295 0 40 GIAB CCn1cc(C2CCN([C@@H](C(=O)O)c3cccc(Cl)c3Cl)CC2)cn1 577069777 UUNKVEHRVGHZKU-QGZVFWFLSA-N 382.291 4.215 0 40 GIAB CC(C)N(C(=O)c1ccc(-n2cccn2)c(F)c1)[C@H]1CCCc2cccnc21 585079991 KUZLLRKRQDIEPZ-FQEVSTJZSA-N 378.451 4.335 0 40 GIAB O=C(N[C@@H](c1ccc(Cl)cc1)C(F)(F)F)N[C@@H]1CCO[C@H]1c1ccncc1 626511292 DQIUHVYTFCQAKB-PMPSAXMXSA-N 399.800 4.168 0 40 GIAB CCOc1ccccc1CNC(=O)N1CCC(c2ccc3cccnc3n2)CC1 654397411 OWONVVFYLKJTDZ-UHFFFAOYSA-N 390.487 4.118 0 40 GIAB O=C(N[C@@H]1COc2c1ccc(Cl)c2Cl)N1CCC(c2ccon2)CC1 660765854 XXPSHMGKDMZBBT-CQSZACIVSA-N 382.247 4.004 0 40 GIAB O=C(c1ccccc1)N1CCC(CCCCN2C(=O)c3ccccc3C2=O)CC1 1565504889 ACQWSJRSVGWJOH-UHFFFAOYSA-N 390.483 4.005 0 40 GIAB O=S1(=O)CCCN(Cc2ccccc2C(F)(F)F)[C@H](c2ccccc2)C1 1660368279 XLDDIWBVKRDYHW-SFHVURJKSA-N 383.435 4.067 0 40 GIAB CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H]1Cc2c(O)cc3c(c2O1)CNC3=O 1772591521 CNUACMUVPKQEDD-LTZXXYEASA-N 385.504 4.163 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3C)cc2)CC1 806928 XQKGEQOJLGSTSV-UHFFFAOYSA-N 379.504 4.004 0 40 GIAB O=C(c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCCC1 866479 KHWNHQHXXRCZIM-JSGCOSHPSA-N 384.427 4.231 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 1516401 MCJQVGLGDYXDNY-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB CCSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2386107 BPWOGMHQUYJONT-LJQANCHMSA-N 385.485 4.122 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=S)NC(=O)c1ccccc1Br 3281224 KNQBAZFRLKKBDP-ZDUSSCGKSA-N 391.334 4.075 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)c1 3524143 JYBSHMGDOPBTDO-LBPRGKRZSA-N 381.213 4.006 0 40 GIAB CCOc1ccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 4075216 PSZRFYDFXDEJIF-GOSISDBHSA-N 397.500 4.141 0 40 GIAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1 4089681 LKTASDYPYHQKGR-UHFFFAOYSA-N 399.516 4.339 0 40 GIAB Cc1ccc2cccc(OC(=O)c3ccc(I)cc3)c2n1 4309796 SPHRPVTZOZQFCL-UHFFFAOYSA-N 389.192 4.367 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1 4585353 VZEDWTSYBFILBI-UHFFFAOYSA-N 395.528 4.274 0 40 GIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)cc1OC 4847693 ZLDIGDJIYQDJDF-NRFANRHFSA-N 399.539 4.017 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 4862931 UQUKYIBZMLKKJX-MXXWWZHRSA-N 379.459 4.121 0 40 GIAB CCNS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 5001143 WDKAXPPPCANDLB-UHFFFAOYSA-N 394.905 4.105 0 40 GIAB CCCCOc1ccc(NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1 5585014 VIZVINQUFCXMGH-UHFFFAOYSA-N 398.576 4.426 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 5855636 CTUCIGYMWPEMBC-UHFFFAOYSA-N 381.457 4.217 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1 6084020 QXSKTEUMNPNSBH-BJKOFHAPSA-N 398.506 4.222 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 6276301 YNGWGAPYHLNWGB-UHFFFAOYSA-N 394.393 4.111 0 40 GIAB O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2 6576856 ORZUIMGMXAQGPX-PMOQBDJRSA-N 383.463 4.423 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O 6629542 SXPYJQPRGNMOAP-LICLKQGHSA-N 385.445 4.449 0 40 GIAB COc1ccc(OC)c(NC(=O)[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)c1 6660748 URSAEAHHPDBMJA-QGZVFWFLSA-N 395.242 4.142 0 40 GIAB CC(C)COc1cccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c1 6762319 CPBMKOHDDNNBBB-UHFFFAOYSA-N 386.561 4.295 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CCNC(=O)c1ccccc1Cl 6906334 JAKTUJXXINHDGT-UHFFFAOYSA-N 388.895 4.405 0 40 GIAB CC(C)c1ccccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 7798902 JSJSMPYKEYBGAL-UHFFFAOYSA-N 377.473 4.360 0 40 GIAB CCc1ccccc1N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7881977 CMMIQXABUDIEFA-CQSZACIVSA-N 376.378 4.259 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CN(C)Cc1ccc(OC)c(OC)c1 7929833 MIUYMLUGKRMJSB-UHFFFAOYSA-N 383.444 4.259 0 40 GIAB COc1ccc([C@H]2CCCN2Cn2nc(-c3ccccc3)[nH]c2=S)c(OC)c1 8151275 DRKLUYQRWQTXRZ-GOSISDBHSA-N 396.516 4.419 0 40 GIAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCCN(C)CC4)c23)C1 8178099 LKIOUPXZXPXHSY-OAHLLOKOSA-N 393.560 4.020 0 40 GIAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCC2 8745738 POSZXCHIZCKVNL-UHFFFAOYSA-N 384.892 4.361 0 40 GIAB Nn1c(SCc2cccc3ccccc23)nnc1-c1cc(-c2ccccc2)[nH]n1 9110691 ARIOPBQMEQDDFJ-UHFFFAOYSA-N 398.495 4.495 0 40 GIAB C[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)N(c1nccs1)C1CCCCC1 9377712 AGCBTGARNOFZEV-LBPRGKRZSA-N 394.443 4.333 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N1CCc2[nH]c3ccccc3c2C1 9899722 RCHMHETZRDCBPX-UHFFFAOYSA-N 375.255 4.438 0 40 GIAB COc1cccc2c1N(C(=O)CSc1nc(C)cc(C)n1)C(C)(C)C=C2C 9938233 MUMGPYYAODJIKM-UHFFFAOYSA-N 383.517 4.423 0 40 GIAB CCOc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1 10112185 XGEYUMUTSLNOPQ-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 10971891 DIBOIUFHTYIDSN-UHFFFAOYSA-N 376.815 4.113 0 40 GIAB CC(C)[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1 12780715 DNQBMRHURNTACY-YKSBVNFPSA-N 394.515 4.108 0 40 GIAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCc2sccc2[C@H]1c1ccccc1 12799080 DDPGIXXDJJXCCK-OAQYLSRUSA-N 388.492 4.191 0 40 GIAB C[C@H](c1nc(C(C)(C)C)no1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 12824447 RGNUFOJVTVQZFQ-MRXNPFEDSA-N 392.503 4.039 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCCc3ccc(-n4cccn4)cc3)o2)cc1 12928459 SERFVPJITVSSAQ-UHFFFAOYSA-N 399.450 4.307 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(OC)cc2OC)cc1 13002040 NGSXQECCMSOVQH-PAGBRTJLSA-N 381.472 4.479 0 40 GIAB O=C1CC2(CCCCC2)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 14189737 QKRORHQLOBIBPV-MRXNPFEDSA-N 383.517 4.100 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C)c(C)c2)nc1 16844514 ZWANNLCVOYCPER-UHFFFAOYSA-N 394.496 4.346 0 40 GIAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2ccnc3cc(C(C)(C)C)nn23)cc1 19209570 PUKIQDICDJYTHL-GOSISDBHSA-N 376.504 4.241 0 40 GIAB NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCCCC2)C1 19333490 RQWHGJLWRHTZER-HSZRJFAPSA-N 396.556 4.242 0 40 GIAB c1ccc(-c2cnc3c(c2)[C@@H](NC2CC2)n2nc(-c4ccncc4)nc2S3)cc1 19374050 NWPLIXNBSRFXGW-FQEVSTJZSA-N 398.495 4.166 0 40 GIAB CCN1CCC[C@](O)(c2nc(C)c(COc3ccc(F)c(F)c3)s2)CC1 19705247 YKQZTNKDCOYNOG-LJQANCHMSA-N 382.476 4.002 0 40 GIAB O=C(C[C@@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1cccc(F)c1 23382340 KBYPQWIOLFRNKF-LJQANCHMSA-N 392.434 4.035 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1 24153012 PPENYMINFTUOBH-UHFFFAOYSA-N 397.452 4.230 0 40 GIAB Cc1noc2ncc(C(=O)N(Cc3cccc(Br)c3)C3CC3)cc12 25090786 WYDRRFQWAZPRAL-UHFFFAOYSA-N 386.249 4.099 0 40 GIAB O=C(CC1CCCC1)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1 31195432 JQJRBJDHJCCRHH-UHFFFAOYSA-N 392.499 4.344 0 40 GIAB O=C(NCCSc1ccccc1)[C@H]1CCCN(Cc2ccccc2Cl)C1 38836483 CUTUEUVPDWELPQ-SFHVURJKSA-N 388.964 4.461 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)cc1 40050949 BWYGLFGMKQHBLV-QGZVFWFLSA-N 396.487 4.321 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cc2ccc(-n3cccc3)cc2)c1 40079792 HDXGKBIXMSACIJ-QFIPXVFZSA-N 390.483 4.401 0 40 GIAB Cc1sc(=O)n(CC(=O)N2CCCc3ccccc32)c1-c1ccc(F)cc1 40128034 YHUDRKBMQOBGLX-UHFFFAOYSA-N 382.460 4.004 0 40 GIAB O=C(NCCc1ccccc1O)c1cn(-c2ccccc2)nc1-c1ccccc1 40150260 QEEOJRCBWQSARS-UHFFFAOYSA-N 383.451 4.217 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 48255067 BJNNEJNMKJNPJS-CALCHBBNSA-N 388.556 4.079 0 40 GIAB CC(C)(C)c1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1 51315217 FMNNKQJLYRUBTQ-UHFFFAOYSA-N 380.400 4.120 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 57024323 FCWHDHFMJVKLET-ZDUSSCGKSA-N 396.293 4.282 0 40 GIAB Cc1c(C(=O)NCc2ccnc(Oc3ccccc3)c2)cnn1Cc1ccccc1 58114687 QJCCIXWKHBZYKH-UHFFFAOYSA-N 398.466 4.357 0 40 GIAB Cc1cc(NC(=O)C(C)(C)OC(=O)C(c2ccccc2)c2ccccc2)no1 65203168 OJLNTCUTXBDDQE-UHFFFAOYSA-N 378.428 4.075 0 40 GIAB O=C(Nc1ccsc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1cnccn1 67336025 QFBMMUDZXUZHKT-UHFFFAOYSA-N 392.362 4.062 0 40 GIAB C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 68664111 RHDQVTOCBMYRSN-GFCCVEGCSA-N 383.835 4.269 0 40 GIAB CC(C)c1ccccc1NC(=O)[C@@H](C)N[C@H](Cn1cccn1)c1ccccc1 72294891 VRAOOQYRYOMGMW-XMSQKQJNSA-N 376.504 4.365 0 40 GIAB O=C(c1ccc(=O)[nH]c1)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72349907 MSSLYMMIFMMRMU-KRWDZBQOSA-N 393.874 4.110 0 40 GIAB CN1CCC(C(=O)N2CCC[C@H](c3cccc(-c4cccc(Cl)c4)n3)C2)CC1 72350386 UVAKMNSLYPTSHK-IBGZPJMESA-N 397.950 4.450 0 40 GIAB Oc1cc([C@@H]2CCCCN2Cc2ccc(F)c(F)c2)nc(-c2ccccn2)n1 72390514 IKDIFOHXZNCPES-IBGZPJMESA-N 382.414 4.250 0 40 GIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc2[nH]c3c(c2c1)CCCCC3 79192094 KBACKDWBFWWHPL-FDDCHVKYSA-N 379.548 4.431 0 40 GIAB biogenic Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 90592739 FUOCELKMKYESDP-YVEFUNNKSA-N 386.498 4.025 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)N1CCC(CSCc2ccco2)CC1 90608428 KPDUTTWIPOBALG-GXDHUFHOSA-N 377.531 4.226 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)nc(C(C)C)n3C)c1C 95473721 FNJLHVIVLJETIJ-UHFFFAOYSA-N 382.464 4.071 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccn(C(C)C)n3)n2)cc1 95958932 KHNROKFHQRGOIV-ZDUSSCGKSA-N 397.504 4.037 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NC1CCC1 96052765 GAMHAIOOURTCBY-HXUWFJFHSA-N 389.543 4.162 0 40 GIAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)cc1 98211322 AHSICXJQCJAOHI-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB COc1ccc2cc(C(=O)N(Cc3cccs3)Cc3cccn3C)[nH]c2c1 211093038 UMQSSUBSKPCCKR-UHFFFAOYSA-N 379.485 4.419 0 40 GIAB CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cccc1OC 214345789 XGMICYOSPRBEJS-GZTJUZNOSA-N 387.432 4.470 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1C 223379934 SLHYTNMPJUOOLP-SFTDATJTSA-N 376.529 4.210 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2CC)cc1 223837459 AQSNMYFYSQYCLX-SFTDATJTSA-N 392.528 4.479 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224223595 UTRNIVZSHFRCPS-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB COc1cccc(OCc2cc(C(=O)NCCc3ccccc3)ccc2OC)c1 224250675 VFKJAKLGRAAKLW-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB COc1cccc(OCCNC(=O)c2ccccc2OCc2ccccc2)c1 224274386 NZOSOOLYAOCZMG-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)C1 225002880 WWJQMEFHLXSRKE-IBGZPJMESA-N 393.531 4.007 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)ccc21 225107392 XCKJAZQLEGWFFJ-NSHDSACASA-N 376.865 4.142 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225699936 FJRPHHHHZJHYCO-OAQYLSRUSA-N 398.572 4.252 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1 226037688 HIYWDKGGBORQEO-UHFFFAOYSA-N 379.412 4.311 0 40 GIAB Cc1cc(N2CCC(CNC(=O)c3csc(-c4ccccc4)n3)CC2)ccn1 244933221 CHYHNEKNVMHRSG-UHFFFAOYSA-N 392.528 4.160 0 40 GIAB O=C(O)[C@H](c1cccnc1)N1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 573688602 IMKGJUJLXGNTBW-SFHVURJKSA-N 395.286 4.195 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575612274 KVKZFSOSPVGQPJ-NSHDSACASA-N 387.654 4.122 0 40 GIAB C[C@H](N[C@@H](C(=O)O)C1CC1)c1nc(-c2ccc(Br)cc2)cs1 635017928 WLVCNQYDCNVCII-LKFCYVNXSA-N 381.295 4.086 0 40 GIAB Cc1c(C(C)C)c(=O)c2ccccc2n1Cc1ccc(OCC(F)(F)F)nn1 655673280 NYLCOKVMECHQSA-UHFFFAOYSA-N 391.393 4.213 0 40 GIAB O=C(NCC(Cc1ccccc1)Cc1ccccc1)N1CCC12CCOCC2 683420113 ITVZNMWOUMVSQN-UHFFFAOYSA-N 378.516 4.053 0 40 GIAB O=C1CO[C@@]2(CCCN(Cc3ccccc3Cl)CC2)CN1c1ccccc1 2037840612 OOPNQCXLVQCROP-JOCHJYFZSA-N 384.907 4.128 0 40 GIAB O=C(N/C(=C/c1ccccc1)C(=O)N1CCc2ccccc2C1)c1ccccc1 713309 BPZSZTQCKKOSMR-HAVVHWLPSA-N 382.463 4.042 0 40 GIAB CCCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 1358879 WEDIFQIXCZKWKV-UHFFFAOYSA-N 387.549 4.325 0 40 GIAB O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1c1cccc(Cl)c1 2454989 PORFINVSQTYIFF-UHFFFAOYSA-N 398.793 4.414 0 40 GIAB CCCCNc1nnc(SCC(=O)c2ccccc2Br)s1 3323612 NNABBDBCLXOSLD-UHFFFAOYSA-N 386.340 4.488 0 40 GIAB O=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1 3333084 HOKVAHYSBQTBQX-UHFFFAOYSA-N 382.641 4.317 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2c(Cl)ccc(C)c2Cl)c(OC)c1 3345674 GMNMAXMLNJJZCN-UHFFFAOYSA-N 397.302 4.390 0 40 GIAB CCCc1nc(SCC(=O)Nc2nnc(C)s2)c2c(C)c(C)sc2n1 4241185 ZQRBPJMAYSIAQV-UHFFFAOYSA-N 393.563 4.151 0 40 GIAB C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1F 4460537 OGQIYYOOELFCSQ-SNVBAGLBSA-N 383.828 4.074 0 40 GIAB Cc1ccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c(C)c1 4479296 ATDMIYAJFJKJMC-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB Cc1cn2c(=O)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)cnc2s1 4517282 YGECTIHHZHTYQG-UHFFFAOYSA-N 377.425 4.109 0 40 GIAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(C(C)C)C2=O)c1 4738758 IDKXPMLPCHUJPP-SFHVURJKSA-N 399.878 4.223 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2Cl)n2ncnc2N1 4878855 NSMQZOSAZWRVGC-IBGZPJMESA-N 393.878 4.476 0 40 GIAB Cc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1 5025533 SHHGYLJVQVXVIT-UHFFFAOYSA-N 385.290 4.374 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)cc1 5136140 IFESJFMYMYMLND-UHFFFAOYSA-N 390.439 4.062 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc21)c1cc2c(s1)-c1ccccc1OC2 5305360 YZDNPVQVFBJNJJ-UHFFFAOYSA-N 391.448 4.054 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CCCc1c[nH]c2ccccc12 5381944 PWXZITSXDCSLTD-HNNXBMFYSA-N 380.444 4.070 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1Cl 5388565 CKAVILAEFSNWEG-UHFFFAOYSA-N 388.254 4.164 0 40 GIAB COc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1 5393969 UOGOXWALXOWYJK-UHFFFAOYSA-N 380.275 4.356 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5560464 RTRUFMLGFFXCDB-SNUQEOBHSA-N 397.899 4.092 0 40 GIAB O=C(CCC(=O)c1ccc(Cl)s1)OCc1nnc(-c2ccc(F)cc2)o1 6787236 VGOCZLCIEMYOGV-UHFFFAOYSA-N 394.811 4.297 0 40 GIAB COc1cc2c(cc1NC(=O)c1cccc(NC(N)=O)c1)oc1ccccc12 7971213 XVHQRMOPCYKEGC-UHFFFAOYSA-N 375.384 4.338 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 7973678 AZEXEJKKBDMSKG-UHFFFAOYSA-N 398.484 4.269 0 40 GIAB Cc1ccc(OCCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 8009588 WNVLPLPCAYNKKP-UHFFFAOYSA-N 377.488 4.225 0 40 GIAB CCOc1ccccc1/C=C/C(=O)N(C)CC(=O)Nc1cccc2ccccc12 8074697 JNIMXGOXUJOENW-FOCLMDBBSA-N 388.467 4.349 0 40 GIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccccc1 8433625 SDJQTBBUTXUNJF-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(I)cc1 8495280 UYMKKMWACAVWNH-AWEZNQCLSA-N 399.203 4.226 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1 8606962 CFUFMLOFGKRFKX-UHFFFAOYSA-N 378.453 4.334 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2n1 8726647 MFHXBUGYBITEOI-CQSZACIVSA-N 391.500 4.322 0 40 GIAB C[C@@H](Nc1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc2ccccc12 9368252 LQWMXEXNDVCRKI-CYBMUJFWSA-N 377.469 4.323 0 40 GIAB CCc1ccc(C(=O)COC(=O)c2ccccc2OCc2c(C)noc2C)cc1 9618205 BGAUPSGFICBQAN-UHFFFAOYSA-N 393.439 4.473 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1CN(C)C 9917161 ZGZIORNIMNVAKL-ZDUSSCGKSA-N 381.303 4.139 0 40 GIAB Cc1[nH]c(S[C@H](C)C(=O)N2CCc3ccccc32)nc1Cc1ccccc1 9946684 WXDDDHIQACESPF-MRXNPFEDSA-N 377.513 4.379 0 40 GIAB Cc1ccc(C)c(-n2c(SCCC(N)=O)nnc2-c2cccc(Cl)c2)c1 10228638 GYBZSFMOCHETMU-UHFFFAOYSA-N 386.908 4.172 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1cc(C)ccc1Cl)O[C@@H](C)C2 10609022 JDFWBJQDMDBLNZ-ZDUSSCGKSA-N 375.852 4.388 0 40 GIAB COc1ccc(Cn2c([C@@H](C)NC(=O)c3ccco3)nc3ccccc32)cc1 11692465 ZJVXKHZEDBKATC-OAHLLOKOSA-N 375.428 4.177 0 40 GIAB Cc1nc(-c2ccccc2)c(CC(=O)N2CCCC[C@@H]2CN2CCCC2)s1 12238192 ZEBMPSTXPBBQFN-LJQANCHMSA-N 383.561 4.138 0 40 GIAB Fc1ccc(/C=C/c2nn(CN(Cc3cccnc3)C3CC3)c(=S)[nH]2)cc1 12558121 WDQIDYGXMCNBGH-BJMVGYQFSA-N 381.480 4.267 0 40 GIAB Cc1c(NC(=O)CCc2ccco2)cccc1C(=O)N1CCc2sccc2C1 12777073 RECBBIYSSZGOSE-UHFFFAOYSA-N 394.496 4.419 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccccc1Oc1ccccc1 12803268 AISKXXFPWNTHAG-UHFFFAOYSA-N 393.439 4.435 0 40 GIAB COc1c(Cl)cc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1Cl 12907187 CQDDFRLSQUKYMU-LLVKDONJSA-N 391.258 4.074 0 40 GIAB CCOc1ccccc1-c1noc(COc2ccc3c(CC)cc(=O)oc3c2)n1 12909705 KCQXOBZHQCTRKU-UHFFFAOYSA-N 392.411 4.383 0 40 GIAB Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)cn1 12938447 KIMKEHWARHSDAW-UHFFFAOYSA-N 388.290 4.452 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(OC)c1 13207147 WBQGJCLWHXCBHC-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Cc1ccc(-c2noc([C@H](C)NC(=O)c3ccccc3Br)n2)cc1 13495227 MUPIBBLNVJJUJU-LBPRGKRZSA-N 386.249 4.299 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cncc(Br)c1 14095277 QNQICICPNYPRFZ-UHFFFAOYSA-N 375.222 4.138 0 40 GIAB CN(Cc1cccs1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 14246615 WXZFQWQTZWSTIO-UHFFFAOYSA-N 388.496 4.327 0 40 GIAB COC(=O)c1ccccc1NC(=O)/C=C/c1cc(Cl)cc(Cl)c1OC 16194585 HHSRZGMFQVAOPN-BQYQJAHWSA-N 380.227 4.441 0 40 GIAB CC(C)OCCCNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl 16575554 JDDYANDESFVDQR-UHFFFAOYSA-N 379.932 4.049 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(Cl)cc2)cc1OCC 16752537 BWNFXSYJTHAOKN-UHFFFAOYSA-N 387.823 4.440 0 40 GIAB CC[C@@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1 18152999 AGUSRPPEMVLZSL-SFHVURJKSA-N 397.478 4.309 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)CC3CCCC3)CC2)C1 19019794 VQEPLVMECCQFQY-UHFFFAOYSA-N 398.547 4.148 0 40 GIAB CNC1CCC2(CC1)CN(C(=O)c1cc3ccccc3o1)Cc1ccccc1O2 19591977 VQQQBMVKOXKOBF-UHFFFAOYSA-N 390.483 4.368 0 40 GIAB Cc1cc2ncn(CCC(=O)Nc3cnn(Cc4ccccc4F)c3)c2cc1C 19661181 BTTHFSQHTIPJRI-UHFFFAOYSA-N 391.450 4.066 0 40 GIAB Cc1oc2cc(OC(=O)[C@H](N)CC(C)C)ccc2c(=O)c1-c1ccc(F)cc1 19703007 DBJIOSKSIYJPJR-GOSISDBHSA-N 383.419 4.186 0 40 GIAB biogenic CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc2c(c1)OCO2)C3 19882428 BAJCDGNSVOYDHY-UHFFFAOYSA-N 399.830 4.090 0 40 GIAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3cc(-c4ccc(Cl)cc4)nn32)cc1 20724065 BIXBHVGYODXJLW-QGZVFWFLSA-N 396.834 4.384 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21CC(O)=Nc2c1cnn2-c1cccc(Cl)c1 20733183 RXNXMAOPHJVJMZ-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB Cc1c(Cl)cccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)N(C)c2ccccc21 20733253 GONFLCKBDMPYHO-NRFANRHFSA-N 392.846 4.088 0 40 GIAB COc1ccc([C@H](CC(=O)N2CC[C@@H](C)Sc3ccccc32)NC(C)=O)cc1 21491073 SKPPPFQVAUAYPH-BEFAXECRSA-N 398.528 4.180 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C 21991548 ARUYPSAYKHCXNE-UWVUOBBKSA-N 382.500 4.041 0 40 GIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 22195093 UNZANDCZSYFJFA-SFHVURJKSA-N 397.500 4.147 0 40 GIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(C(F)(F)F)nc1 23074786 YJOVXFUHGUYVGR-UHFFFAOYSA-N 377.410 4.016 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)OCc1ccc(C(=O)N2CCCC2)cc1 24660115 VCYYSFLGKMOOCM-UHFFFAOYSA-N 390.483 4.470 0 40 GIAB Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C)n1[C@@H](C)c1ccccc1 24671345 NLAMPKBAZRGTFF-HNNXBMFYSA-N 389.455 4.297 0 40 GIAB Cc1ccccc1-n1ccnc1S[C@@H](C)C(=O)N[C@@H]1CCOc2ccccc21 25400294 IWLNHMVHZHDDRO-FUHWJXTLSA-N 393.512 4.301 0 40 GIAB CCOc1ccccc1C(=O)Nc1cnn(COc2ccc(F)cc2Cl)c1 28229040 OILXULSOCOLGEW-UHFFFAOYSA-N 389.814 4.363 0 40 GIAB Cc1ccc(OCCNC(=O)c2cccnc2SCc2c(C)noc2C)cc1 31242117 GWSCNIOTASVBCT-UHFFFAOYSA-N 397.500 4.096 0 40 GIAB COc1ccc(CC(=O)N(C)[C@H](C)c2cc3ccccc3o2)c(OC)c1OC 32753953 IREJIOQBMGGHFC-CQSZACIVSA-N 383.444 4.221 0 40 GIAB O=C(Cc1noc(COc2cccc(Cl)c2)n1)Nc1ccccc1Cl 35316259 IGPXRBJMOSIYFM-UHFFFAOYSA-N 378.215 4.137 0 40 GIAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)Cc2c[nH]c3ccccc23)C1 40107100 MDUBIFMDGGDRLQ-SFHVURJKSA-N 375.516 4.259 0 40 GIAB CCc1cc2c(NCc3ccc(N4CCCC[C@@H]4CCO)nc3)ncnc2s1 40149339 HRPLAIOTPKBBCP-MRXNPFEDSA-N 397.548 4.002 0 40 GIAB COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 40485898 XPJNNLORSFBKQI-NRFANRHFSA-N 390.414 4.282 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)o1 42103202 PWEUCOJAHZWROZ-MFKMUULPSA-N 377.370 4.029 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2ccccc2OC(F)(F)F)c1 43878960 ANPQJMIDOWWWAB-LLVKDONJSA-N 381.354 4.426 0 40 GIAB O=C(NCc1ccccc1CN1CCOCC1)c1cc2c(s1)CCCCCC2 48149730 LCBWETWWWUOMJR-UHFFFAOYSA-N 398.572 4.169 0 40 GIAB COc1ccccc1C1(CNC(=O)/C=C/c2ccccc2Cl)CCOCC1 49520720 LEDPXCIIAVCTLS-ZHACJKMWSA-N 385.891 4.226 0 40 GIAB CC(C)(C)OC(=O)NCC1CCN(Cc2ccc(Br)cc2)CC1 60320515 DVDUWEIFWYQCGZ-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB COC(=O)CC1=CC(SCC(=O)Nc2ccccc2F)=Nc2ccccc2N1 62006666 KPNLGONDKSYHKF-UHFFFAOYSA-N 399.447 4.100 0 40 GIAB CC(=O)Nc1cc(NC(=O)[C@H]2CC(c3ccc(Cl)s3)=NO2)ccc1Cl 63345017 ZZGPUEAAAYMDEW-CYBMUJFWSA-N 398.271 4.145 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccccc1 71844217 PZHHYRCEPIUUIP-VXKWHMMOSA-N 378.516 4.381 0 40 GIAB Cc1nccn1-c1cccc(C2CCN(C(=O)CCc3ccc(F)cc3)CC2)n1 72379253 BVGRLQHZLQEOJG-UHFFFAOYSA-N 392.478 4.054 0 40 GIAB COc1ccc([C@@H]2CN(Cc3ccc(OC)c(C)c3C)C[C@H]2c2ccn[nH]2)cc1 72395167 ALILCQPQLWTVDL-FCHUYYIVSA-N 391.515 4.427 0 40 GIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(CSC2=NCCS2)CC1 77101460 NSQSPHPXFSLLET-UHFFFAOYSA-N 388.480 4.394 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nc(C)n2c1CCCC2 79100827 BVCBKMMNXXBRQQ-CABCVRRESA-N 383.492 4.225 0 40 GIAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N[C@@H]1CCSc2c(F)cccc21 84445566 FHJDOEZZYUNECQ-MBNRZODZSA-N 379.460 4.378 0 40 GIAB OC1CCN(c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1 84593262 FEEQRONZRIIQQW-UHFFFAOYSA-N 388.393 4.353 0 40 GIAB O=C(c1ccc(Br)o1)N1CCC(CSc2ccccn2)CC1 90608041 LJAVMFABPHINJH-UHFFFAOYSA-N 381.295 4.082 0 40 GIAB COc1ccc(COCCCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 95444776 CMSZWVRMMIUQFO-OAQYLSRUSA-N 393.487 4.232 0 40 GIAB O=C1C[C@@H](c2ccncc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96114010 YPOVZTPEMVQMGL-HNNXBMFYSA-N 385.375 4.002 0 40 GIAB biogenic O=S(=O)(Nc1ccc(F)cc1)c1cc(Br)cc(C(F)(F)F)c1 98073046 AHPMJMBBWKWAIY-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Ic1ccccc1NCc1nnc(-c2ccccc2)s1 120999486 TVLFYOTVUFRMKQ-UHFFFAOYSA-N 393.253 4.422 0 40 GIAB CCCCOCCCNC(=O)C[C@@H](C)CC(=O)Nc1ccc(C(C)C)cc1 199421544 QMRXHPPAOYYKGZ-GOSISDBHSA-N 376.541 4.488 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc(OC)c(OC)c1 219282105 DCJUMAFWDFNEPE-GOSISDBHSA-N 399.487 4.064 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219296866 DXOARJHCWWBKCK-MRXNPFEDSA-N 379.460 4.033 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222692996 IBWYLIMAPMSDDE-CVEARBPZSA-N 383.488 4.400 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222783807 IODSETGSVGUORA-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223128607 UQAWZTKRXWYTQW-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB C[C@H](NC(=O)c1ccccc1I)c1ccc2c(c1)CCC2 223158352 PAMJFCVHJOQTDY-LBPRGKRZSA-N 391.252 4.271 0 40 GIAB O=C(c1cccc(F)c1)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225243188 GYXSMIAJQRFXBL-GZTJUZNOSA-N 385.395 4.202 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 225686785 HTRLCULZYKPDRT-LJQANCHMSA-N 398.522 4.256 0 40 GIAB Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1C 225727445 FVFQFFDVQVPZRA-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB CC[C@@]1(C)C[C@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC 256053466 ROIXBUHTHYSRNG-GOTSBHOMSA-N 379.456 4.257 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cn(CC)c3ccccc3c2=O)cc1 408713247 PNEITDHLMCEBNE-UHFFFAOYSA-N 392.455 4.231 0 40 GIAB O=C1S[C@@H](Cc2cc3c(cc2Cl)OCO3)C(=O)N1Cc1ccc(F)cc1 409142152 RKZGYEFNFGKJGJ-INIZCTEOSA-N 393.823 4.015 0 40 GIAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1 409333620 UUZRPRSLMXQYAO-UHFFFAOYSA-N 397.456 4.033 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cccc(Br)c2)c(OC)c1OC 409382923 YCRLNZLXQIZAKS-CSKARUKUSA-N 392.249 4.127 0 40 GIAB CC1(C)C[C@H](NC(=O)Cc2cc3ccccc3nc2O)c2ccc(F)cc2O1 532540046 UCTPJHWQCASZLT-SFHVURJKSA-N 380.419 4.041 0 40 GIAB Cc1c(C(=O)N=c2cc(-c3cc(F)cc(F)c3)[nH][nH]2)cccc1-c1ccccn1 535094605 JDMLWSCOPRYNJZ-UHFFFAOYSA-N 390.393 4.400 0 40 GIAB CO[C@H](C)c1nc(CNC(=O)NC2(c3ccc(F)cc3F)CCCC2)cs1 535520225 RIYMOWOZKFGQIF-GFCCVEGCSA-N 395.475 4.397 0 40 GIAB CC(=O)NCCN(Cc1ccsc1)Cc1nc(-c2ccc(C(C)C)cc2)no1 548924266 KBPFLPDIEJYIBX-UHFFFAOYSA-N 398.532 4.060 0 40 GIAB O=S(=O)(NCc1ccc(-c2ccsc2)o1)c1ccccc1Br 575610480 NSYJNAWAFMROAF-UHFFFAOYSA-N 398.303 4.249 0 40 GIAB COc1ccc(C(=O)Nc2cccc(CNC[C@@H]3COc4ccccc43)c2)cc1 585083570 GVLVRSUDFNLUNM-LJQANCHMSA-N 388.467 4.213 0 40 GIAB O=C(NCC1(c2cccc(F)c2)CCCCC1)N1CCC[C@@H](c2cc[nH]n2)C1 604182290 FNLYVHSGXVPOCD-QGZVFWFLSA-N 384.499 4.340 0 40 GIAB Brc1cccc(C2(CN=c3[nH]c4ccccc4o3)CCOCC2)c1 613574983 OFOFOQAPNNHZEZ-UHFFFAOYSA-N 387.277 4.173 0 40 GIAB O=C(Cc1cc(Cl)cc2c1OCC2)N1CCC[C@H](c2nc3ccccc3o2)C1 680424205 IOQPOFZQTDKJOI-HNNXBMFYSA-N 396.874 4.365 0 40 GIAB COc1ccccc1NC(=O)c1ccc(Br)cc1Br 682546 IGHGRJICTLDVMK-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 759030 DOSRLQSRDHDINT-ZDUSSCGKSA-N 384.526 4.396 0 40 GIAB CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1 813289 BROKBQPCAUXVOP-UHFFFAOYSA-N 393.940 4.067 0 40 GIAB CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cccc(F)c1 881447 SEOLCAKVGUUHNI-UHFFFAOYSA-N 386.423 4.224 0 40 GIAB COc1ccc(-c2nc3c4c5c(sc4nc(C)n3n2)COC(C)(C)C5)cc1 2227563 ORWYGEOIUCKGDR-UHFFFAOYSA-N 380.473 4.174 0 40 GIAB O=c1oc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2365618 GXWACKQSZHWOBM-UHFFFAOYSA-N 381.023 4.380 0 40 GIAB CC[C@H](C)NC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc12 2445694 FJYOLRSKRRAQAO-HNNXBMFYSA-N 387.487 4.052 0 40 GIAB COc1ccc(OC)c(NC(=O)CCCOc2ccc(Br)cc2)c1 2623177 HOEDILORZZLCMI-UHFFFAOYSA-N 394.265 4.264 0 40 GIAB CC(C)n1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O 2654873 ZNFVMAWFJHQZDW-UHFFFAOYSA-N 375.350 4.249 0 40 GIAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1 3341309 KWXHMCONLRQXFQ-NYYWCZLTSA-N 393.411 4.205 0 40 GIAB Cc1ccc(C(=O)[C@@H](C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 3375742 LHVJCMHPUXQJDF-GOSISDBHSA-N 398.462 4.062 0 40 GIAB C[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)c1ccccc1 3489126 OHLYJJHSAIMIII-QGZVFWFLSA-N 387.435 4.126 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1Cl 3506967 XSPYONNORBKLHM-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)c1 4120307 VKAPPRTWTDIDLE-UHFFFAOYSA-N 384.501 4.066 0 40 GIAB CCOC(=O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1 4705469 SOKBNIYHJQRAPC-UHFFFAOYSA-N 392.858 4.105 0 40 GIAB O=C(NCc1ccccc1)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1 4883111 QPGICWBLGNPWNH-FRIKZZABSA-N 381.495 4.211 0 40 GIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N1CCc2ccccc21 4935693 LIDPJZXBCZIVAU-HNNXBMFYSA-N 390.512 4.215 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1C 5499803 SIWKEAWIGQMKEK-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2ccccc2OC)cc1OC 5558432 GINKFIPWJOTEHH-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB O=C(CSc1nc2ccccc2s1)Nc1nonc1Oc1ccccc1 5604117 WWECCANBKXSIBK-UHFFFAOYSA-N 384.442 4.202 0 40 GIAB CCc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 5985158 KWVRQFAPOKHPHQ-UHFFFAOYSA-N 399.299 4.153 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1 6025221 TUYNBQJQDYMWKS-UHFFFAOYSA-N 391.294 4.068 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1C 6353426 PCERTCSJXZUHEN-UHFFFAOYSA-N 391.851 4.071 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(OCc2ccccc2)cc1 6563386 HTZSKDKNNZPVMJ-GOSISDBHSA-N 385.460 4.176 0 40 GIAB Cc1nccn1CCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C 6665107 AQNXRWYZFZOFDI-UHFFFAOYSA-N 393.878 4.227 0 40 GIAB COc1ccc(CCNC(=O)c2cccc(Oc3ccccc3)c2)cc1OC 7305025 RCJBKTKRONQHSN-UHFFFAOYSA-N 377.440 4.469 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)O)[nH]1 7342489 XVHQEOODKNREEI-BOPFTXTBSA-N 399.447 4.303 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc(OC(C)C)c2)cc1OCC 7360685 YEXXVDIGIZGTTB-UHFFFAOYSA-N 379.478 4.072 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)c1 7599320 BJFVLRXARZYZHX-UHFFFAOYSA-N 398.465 4.212 0 40 GIAB CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 8007361 KTYWJLQDLKXUHP-UHFFFAOYSA-N 391.471 4.164 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)CCn2c(=O)oc3ccccc32)cc1 8074551 ZTNIWFJIBKICDY-IBGZPJMESA-N 394.471 4.137 0 40 GIAB Cc1cc(N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)nc(C(C)C)n1 8133961 AGKLEUMFMYJEMU-UHFFFAOYSA-N 398.576 4.201 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 8207387 YUXGUGLIFOHLRV-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB C[C@@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1 8238006 SWBGXEUSWCVJAN-CYBMUJFWSA-N 391.876 4.127 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c1 8287940 YHTKLIQXTZVQRZ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC(C)CC[C@H](C)NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 8733890 JQBPWLYNQMUYCF-HNNXBMFYSA-N 398.469 4.499 0 40 GIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)Nc1ccc(Br)cc1 8984159 HGZZVXNLGJMVCK-UHFFFAOYSA-N 379.279 4.420 0 40 GIAB COC(=O)c1ccc(NCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 9157240 MXNZYRZPGONKQR-UHFFFAOYSA-N 398.846 4.115 0 40 GIAB Fc1ccc(OCc2nc(CSc3nnc4n3CCCCC4)cs2)cc1 9217918 IPQXJCQPJIATAE-UHFFFAOYSA-N 390.509 4.471 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1 10335962 DVBUBTPJBHFGDC-UHFFFAOYSA-N 382.441 4.103 0 40 GIAB Cn1/c(=N\C(=O)c2ccc(Br)s2)sc2cccc(Cl)c21 12180819 CKOJMXKVXHHLFJ-DTQAZKPQSA-N 387.711 4.458 0 40 GIAB O=C(COc1ccccc1F)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226607 UVIYKOZMTFGILF-UHFFFAOYSA-N 396.340 4.211 0 40 GIAB COc1ccc(Cl)cc1-c1nn2c(-c3cccc(F)c3F)nnc2s1 12390302 RZSZVNXDMYLIIG-UHFFFAOYSA-N 378.791 4.460 0 40 GIAB Cc1cc(OCCCC(=O)N[C@@H](c2ccccc2)c2nccn2C)ccc1Cl 12629276 XQAXOCVNYHOZRL-NRFANRHFSA-N 397.906 4.447 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(Cl)cc1F)c1cccc(OC)c1 12749502 KSTPGNVXQRSCEH-LJQANCHMSA-N 378.875 4.301 0 40 GIAB COc1ccc(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c(OC)c1 12795327 ZZCNCCGESPKGMC-JOCHJYFZSA-N 375.468 4.347 0 40 GIAB C[C@H](NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1F 12802208 RCGSDWSZCBTIEO-HNNXBMFYSA-N 387.414 4.016 0 40 GIAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCC(CCc2ccccc2)CC1 12866085 CZGMQAQFBUCNEE-OAQYLSRUSA-N 394.540 4.361 0 40 GIAB NC(=O)c1cc2cc(F)ccc2nc1[C@H]1CCCN(C(=O)CC2CCCCC2)C1 13266625 CMTGLISNYRISHV-INIZCTEOSA-N 397.494 4.149 0 40 GIAB CCCN1CCn2c(nc3cc(NC(=O)c4ccc(-n5cccc5)cc4)ccc32)C1 13719841 PNSJPOAWZBRQEZ-UHFFFAOYSA-N 399.498 4.305 0 40 GIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)c(Cl)c1 15411464 OLPDNBBIABLIPJ-UHFFFAOYSA-N 390.270 4.349 0 40 GIAB O=C(O)c1cc(Cl)ccc1NC(=S)NC(=O)c1cccc2ccccc12 16526255 NSDPHEFEGOWDPQ-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc21 16766279 OJNOCVRBGVSGBK-AWEZNQCLSA-N 393.512 4.329 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1C 18040841 ZZQJXALKDMKOGQ-UHFFFAOYSA-N 389.499 4.374 0 40 GIAB COc1ccccc1OCCNC(=O)CC(c1ccccc1)c1ccccc1 18075413 TUPOJXCJQSGOJN-UHFFFAOYSA-N 375.468 4.412 0 40 GIAB CN(C)c1cc(C2CCN(Cc3cccc(F)c3)CC2)nc(-c2cccnc2)n1 19584479 YPYCXLRSTLEQIT-UHFFFAOYSA-N 391.494 4.123 0 40 GIAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4)sc3C)cc21 19796515 KCBDEMIZRATNPX-UHFFFAOYSA-N 393.468 4.116 0 40 GIAB Cc1cc(NC(=O)c2ccc(N(C)C)cc2)n(-c2nc3c(F)cccc3s2)n1 21685412 PEPVDKWYVKYEDN-UHFFFAOYSA-N 395.463 4.248 0 40 GIAB O=C(Cn1c(-c2ccncc2)nc2ccccc21)Nc1nc2ccccc2s1 23144216 JKZJXEZGMKMRKP-UHFFFAOYSA-N 385.452 4.347 0 40 GIAB c1ccc(-c2noc(CN(Cc3ccc4c(c3)OCO4)C3CCCC3)n2)cc1 27235889 AQNBYYNCNXNPSQ-UHFFFAOYSA-N 377.444 4.410 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCO[C@@H](c3ccccc3)C2)cc1 27913252 QIZQYRJQJVXXAE-HSZRJFAPSA-N 385.463 4.440 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(F)cc1F)CC(O)=N2 32097367 YPGLKEBUADYRIL-LLVKDONJSA-N 375.766 4.026 0 40 GIAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(SC2CCCC2)cc1 32809458 CCJPSOVBQYJLGA-UHFFFAOYSA-N 396.512 4.476 0 40 GIAB COc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1 36614393 BPUQUYVLNHQONN-UHFFFAOYSA-N 393.390 4.483 0 40 GIAB Cc1ccc(NC(=O)CN2CCC(Cn3cnc4ccccc43)CC2)cc1Cl 38535450 FQNCVIVZUWCHNS-UHFFFAOYSA-N 396.922 4.349 0 40 GIAB C[C@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCO2)c1cccc(Br)c1 40068933 ACDDVCMVOJYHTM-NWDGAFQWSA-N 391.265 4.299 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cnc4onc(C)c4c3)ccc2s1 40082910 CNEYROJZUVUQJK-UHFFFAOYSA-N 381.413 4.175 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)NC[C@@H](O)c1ccccc1OC 40103321 UATUSVOEUOIFNJ-QGZVFWFLSA-N 376.884 4.329 0 40 GIAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40105532 POEUPSKUFVLKQP-QAPCUYQASA-N 385.464 4.249 0 40 GIAB O=C(NCc1cccc2ccccc12)c1ccccc1I 55460736 HBWZNDWIWHGERX-UHFFFAOYSA-N 387.220 4.374 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)NCCCn2ccnc2)cc1F 56529023 XECWIDGHLJVTBG-UHFFFAOYSA-N 384.411 4.035 0 40 GIAB COc1ccc(NC(=O)CN[C@@H](c2ccc(Cl)cc2)C(C)C)cc1OC 57577249 WZCWIBFRUWURLU-HXUWFJFHSA-N 376.884 4.283 0 40 GIAB Cc1nn(C)c2ncc(NC(=O)CCc3cccc(OC4CCCC4)c3)cc12 58356728 AYKXANDUUZAFRM-UHFFFAOYSA-N 378.476 4.169 0 40 GIAB CCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc(COc2ccc(C)cc2C)o1 60354391 HBPJSUVZKXXLEB-SFHVURJKSA-N 385.460 4.033 0 40 GIAB CN(C)c1nc2sc(C(=O)N[C@@H](c3ccccc3)C(F)(F)F)cc2s1 64310682 BIMWMVXQEHMMIK-LBPRGKRZSA-N 385.436 4.457 0 40 GIAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337826 LMWTYJYVPCZGRO-GADBESIXSA-N 398.473 4.189 0 40 GIAB COc1cccc2sc(N3CC(OC(=O)c4ccc(F)cc4Cl)C3)nc12 77100991 YHLYBNSGBLUNJY-UHFFFAOYSA-N 392.839 4.143 0 40 GIAB COC(=O)c1ccc(CCSc2nnc(COc3cccc(C)c3)o2)cc1 79072612 HBVVQZBYKHDISW-UHFFFAOYSA-N 384.457 4.078 0 40 GIAB CC[C@H](CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 80345816 NLEQVTAPRLRUBU-LJQANCHMSA-N 387.545 4.357 0 40 GIAB O=C(O[C@@H](CSc1ncn[nH]1)c1ccccc1)c1ccc(-c2cnco2)cc1 89826411 AVUIFBMCNWELQE-SFHVURJKSA-N 392.440 4.150 0 40 GIAB COc1ccc(SCC2CCN(C(=O)c3ccc4nsnc4c3)CC2)cc1 90608281 SMEAARDZQAJBHH-UHFFFAOYSA-N 399.541 4.344 0 40 GIAB CCc1cc(=O)c2cc(NC(=O)/C=C/c3cnc(C(C)(C)C)s3)ccc2[nH]1 95465575 ATQXHOZJXANOTE-VQHVLOKHSA-N 381.501 4.496 0 40 GIAB COc1cccc(-c2ccc3nc(C4CCN(Cc5ccco5)CC4)nn3c2)c1 96038218 DYNPPDNMPXLRKJ-UHFFFAOYSA-N 388.471 4.378 0 40 GIAB COc1ccc(OC)c2[nH]c(C(=O)NCc3nc4ccccc4n3C(C)C)cc12 96116620 YJBLNUPVRRQKRX-UHFFFAOYSA-N 392.459 4.046 0 40 GIAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1 206669532 ZNFTYDAOBLVOJK-NRFANRHFSA-N 377.463 4.480 0 40 GIAB CCCCc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1 216282819 VGPIDZBSLQQDQX-UHFFFAOYSA-N 380.897 4.306 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCCN1CCCc2ccccc21 219617925 YIIGAOGDODJITF-OAQYLSRUSA-N 386.923 4.457 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1ccc2c(c1)CCCC2 223266316 TXTOUBSHKFSEPJ-OAQYLSRUSA-N 395.499 4.371 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224094630 FTPUUWRLOWMBDI-NRFANRHFSA-N 398.572 4.172 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C 225174923 TYNNERVKHGENPV-UHFFFAOYSA-N 382.485 4.099 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2ccccc2C)c1C 225361465 MANJMJSCDHYOCO-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB CCOc1ccccc1CNC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225443733 PSFWLKSIFOCGSS-UHFFFAOYSA-N 383.517 4.007 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1 225691579 UIBNMFYKJUWODP-UHFFFAOYSA-N 390.530 4.226 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1cccc(C(F)(F)F)c1 225810968 GQAXLGREHGTQMX-ZDUSSCGKSA-N 394.393 4.251 0 40 GIAB Cc1ccc(N2CCC(N(CC(=O)O)Cc3ccc(F)c(Cl)c3)CC2)cc1 257213335 CHCXTWPBNPHYNY-UHFFFAOYSA-N 390.886 4.343 0 40 GIAB CC(C)(C)CN1CCO[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 257231533 GHDWYRIXIHZUDV-LJQANCHMSA-N 377.916 4.104 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H]1c1cccc(N2CC3(CCCCC3)OC2=O)n1 257257449 KPOZRFQNHQZKNB-KRWDZBQOSA-N 385.508 4.451 0 40 GIAB C[C@@H](CCc1ccccc1)Nc1cc(-c2cc(C(C)(C)C)nn2C)nc(N)n1 257335613 YLBNPZVZYYUYNW-HNNXBMFYSA-N 378.524 4.190 0 40 GIAB CCC1CCC(NC(=O)C(=O)NCC(c2ccccc2)c2ccccc2)CC1 408706658 BYRONRXLCQFMEP-UHFFFAOYSA-N 378.516 4.020 0 40 GIAB O=C1S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCOc1ccc(F)cc1 409050858 BJFGROIOOMYTMW-YBEGLDIGSA-N 393.823 4.300 0 40 GIAB Cc1cccc(CO[C@@H]2CSC3(C2)CN(Cc2cccc4[nH]ccc24)C3)n1 585105314 SVQDYYZPMLKHBD-IBGZPJMESA-N 379.529 4.148 0 40 GIAB CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2 1772572821 OHXQPMCUJTWQJA-QGZVFWFLSA-N 390.466 4.030 0 40 GIAB CN(Cc1ccncc1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]21 2055746334 PSRITDFXKJNJLK-CEWLAPEOSA-N 383.923 4.108 0 40 GIAB CC(C)c1cccc2sc(N3CCN(c4nc(O)cc(C5CC5)n4)CC3)nc12 2298103461 MXIAFNMCMSNFTM-UHFFFAOYSA-N 395.532 4.119 0 40 GIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Cl)cc3n2)cc1 885953 XRLQXRLEQZYDIH-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccco1 917933 JYTJOJIIWHZCPR-UHFFFAOYSA-N 397.378 4.147 0 40 GIAB COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C 952933 MQRVHSGUJFXDHB-UHFFFAOYSA-N 389.502 4.015 0 40 GIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1004000 PMSXBCCUNWUXMC-SFQUDFHCSA-N 392.480 4.164 0 40 GIAB COc1cccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)c1 1016736 TYOGZGAYXFZKST-UHFFFAOYSA-N 394.434 4.451 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(Br)c1 1993577 NLVBJWDAWWNGDC-UHFFFAOYSA-N 390.277 4.369 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C 2225637 HRPHJONGSURCMU-UHFFFAOYSA-N 386.908 4.429 0 40 GIAB O=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)NCCc1ccccc1 2342859 LPPOJAHBKDHKJL-UHFFFAOYSA-N 398.491 4.123 0 40 GIAB CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC 3236007 SUADLPFURMFDRS-UHFFFAOYSA-N 386.502 4.234 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1O 3294083 LXDZZCSDGZEWAW-UHFFFAOYSA-N 387.741 4.168 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)c1 4518664 IUTWRJMHCLWBIY-UHFFFAOYSA-N 395.532 4.478 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CC(=O)N(C2CCCCC2)C1 4731590 YNANHYWZXNUIFK-LJQANCHMSA-N 392.499 4.385 0 40 GIAB COc1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(Cl)cc4)N3C2=S)cc1 5274753 BGRCSBGTEFCFIG-DOTOQJQBSA-N 390.917 4.096 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 5443278 XRNAGYBBKHMZAA-UHFFFAOYSA-N 388.533 4.267 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2S1 5621771 QJNNHCKFIXOCFQ-HNNXBMFYSA-N 396.541 4.277 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1 6249200 RWWOOWXNFFAMBP-UHFFFAOYSA-N 382.466 4.105 0 40 GIAB COc1cccc(NC(=O)COc2ccc(C(=S)N3CCC(C)CC3)cc2)c1 6348783 JVBKFOUIHWWMNW-UHFFFAOYSA-N 398.528 4.120 0 40 GIAB CC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 6549250 FHOLPCZBAYULIM-UPCLLVRISA-N 390.483 4.166 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cc(F)ccc1F 6559462 LEKDDXKRVHNCQF-UHFFFAOYSA-N 378.429 4.291 0 40 GIAB Cc1ccc([C@@]23CCC(=O)N2[C@H](C(=O)Nc2ccc4c(c2)CCC4)CS3)cc1 6625742 JFGFLXINNYAKLZ-REWPJTCUSA-N 392.524 4.013 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nc(-c2ccc(C)cc2)n[nH]1)c1ccccc1 7113706 YTTQGKXWPPWRJP-GOSISDBHSA-N 380.517 4.482 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 7382520 PLFRLMGDYAOJPV-IBGZPJMESA-N 390.886 4.294 0 40 GIAB Cc1nc(SCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)nc(C)c1C 7439394 JKUSWFBHMFNYOY-UHFFFAOYSA-N 391.562 4.101 0 40 GIAB Cc1cc(C(=O)CSc2nnc(NC3CC3)s2)c(C)n1CC(F)(F)F 7577657 DIMQHBCNNCKICM-UHFFFAOYSA-N 390.456 4.068 0 40 GIAB Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3Cl)cc2s1 7653028 YYXLRLYBYGNELH-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB COc1ccc(-c2nnc(SC(=O)Cc3ccc(Cl)cc3)o2)c(OC)c1 7939518 OPSFRGFHCULPCY-UHFFFAOYSA-N 390.848 4.269 0 40 GIAB CCc1ccccc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S 8088477 UGYDHXPFMXPBKP-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB CC[C@H](CO)NCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 8327039 FIMHXXSESYNGJU-OAHLLOKOSA-N 384.303 4.442 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 8478643 WALGQVMDRMZBNE-IBGZPJMESA-N 386.879 4.372 0 40 GIAB CCC(=O)Oc1ccc2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)oc2c1 9431192 BPIPWWNYYSQXER-UHFFFAOYSA-N 376.368 4.134 0 40 GIAB O=c1nc(SCc2ccc(Cl)cc2)c2c(n1C[C@@H]1CCCO1)CCCC2 10255573 BRPKRKOWPWRKAA-INIZCTEOSA-N 390.936 4.247 0 40 GIAB COc1ccc(-c2cc(NC(=O)Cc3ccc4c(c3)CCO4)ccc2OC)cc1 10938615 OVBGPWKDIFMPKL-UHFFFAOYSA-N 389.451 4.487 0 40 GIAB Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)cc1 12062329 ZXLCHOFBIGWOBF-UHFFFAOYSA-N 384.501 4.467 0 40 GIAB Cc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(Cl)cc1 12389090 BXAOXLBZKCPXRE-UHFFFAOYSA-N 393.859 4.119 0 40 GIAB COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(OC(C)=O)(OC(C)=O)[C@@]3(C)CC[C@@H]21 12657286 LMOAKIHOZGZJJD-LRSLUSHPSA-N 386.488 4.374 0 40 GIAB biogenic COc1cc2c(cc1OC)CN(C(=O)c1cc(C3CC3)nc3ccccc13)CC2 12776875 OSEODHRWPOTAON-UHFFFAOYSA-N 388.467 4.328 0 40 GIAB COc1cccc(-c2nc(C(=O)Nc3cccc(C(C)=O)c3)cs2)c1OC 12821699 XPZBSZIBYXOPMR-UHFFFAOYSA-N 382.441 4.282 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3cccc4ccccc34)CC2=O)c1 12933044 QCXSEDOXJNSNGD-AEFFLSMTSA-N 388.467 4.079 0 40 GIAB CNc1nc(SCC(=O)N(C)Cc2ccc(Cl)s2)nc2ccccc12 14200307 YDYYZTDWGJVXIF-UHFFFAOYSA-N 392.937 4.137 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Br)cc2C)c1C 15649850 MOGDCKXWCVSKAB-UHFFFAOYSA-N 379.254 4.131 0 40 GIAB Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3Cc3cccs3)n2)cc1 15675560 RGYUJQCVNDCNHJ-SFHVURJKSA-N 377.473 4.129 0 40 GIAB biogenic,in-vitro CCCC(=O)N1CCC[C@@](Cc2ccccc2-c2ccc(C)cc2)(C(N)=O)C1 19501234 RZFOHTYNVVHVHW-DEOSSOPVSA-N 378.516 4.099 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(F)c(F)c1 19570948 KZWYZUBUKDYQHW-LJQANCHMSA-N 397.425 4.026 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@H]2CCCN2C(=O)c2cn(C)nc2C)n1 19690868 SFEUXVPJQIGLTC-HSZRJFAPSA-N 388.515 4.308 0 40 GIAB O=C(O)c1ccc(-c2ccc(I)cc2C(F)(F)F)o1 20436069 UZLSUMHXBMZYNQ-UHFFFAOYSA-N 382.075 4.268 0 40 GIAB COc1cccc2ccc(-c3nn4c(-c5sccc5C)nnc4s3)nc12 20744611 IOYCNCJEUDGSNJ-UHFFFAOYSA-N 379.470 4.447 0 40 GIAB Cc1ccc(-n2c(SCc3nc(CC(C)C)no3)nnc2N2CCCC2)cc1 23043189 JKMHSBBBJMIDNM-UHFFFAOYSA-N 398.536 4.050 0 40 GIAB CC(C)SCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 24537186 QGOTYMVRTMVQMG-UHFFFAOYSA-N 398.937 4.221 0 40 GIAB Cc1sc2nc([C@H](C)Nc3ccc(NC(=O)C(C)C)cc3)[nH]c(=O)c2c1C 25426805 MKBMRPMORXKHSS-LBPRGKRZSA-N 384.505 4.369 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 28651745 GSGGWVCDNTYNAK-QFIPXVFZSA-N 398.506 4.277 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCN(C(=O)c2cccc3ccccc23)CC1 29250910 HBYZDDUYTIYODC-UHFFFAOYSA-N 384.435 4.184 0 40 GIAB CCOc1ccc(-c2nc(CN(C)C[C@@H]3COc4ccccc4O3)cs2)cc1 32654940 JVJWJAQUTLRZCW-LJQANCHMSA-N 396.512 4.481 0 40 GIAB O=c1[nH]c(/C=C/c2cccc(Br)c2)nc2c1cnn2-c1ccccc1 32665199 CEIFGYNEHOOOMJ-MDZDMXLPSA-N 393.244 4.042 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 32714771 YJZBFFJUZWSWAV-RNXZQOMOSA-N 380.532 4.077 0 40 GIAB Brc1ccc(Oc2nc3ccccc3nc2N2CCOCC2)cc1 35479053 CVPLQYTUBUQSLB-UHFFFAOYSA-N 386.249 4.021 0 40 GIAB COc1ccc2c(c1)CCN2C(=O)Cc1csc(COc2ccc(C)cc2)n1 58716561 UMYFTNPGQWNZRY-UHFFFAOYSA-N 394.496 4.171 0 40 GIAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cc(F)ccc1F 59831851 UFKMYGJUIVDYFA-ZDUSSCGKSA-N 398.500 4.388 0 40 GIAB Cc1nc(N2CCOCC2)ccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72219656 KDPAIVUEDGTAAK-OAQYLSRUSA-N 395.503 4.090 0 40 GIAB O=C(Nc1cc(-n2cccc2)ccc1F)[C@@H](c1ccccc1)N1CCCCC1=O 78908675 DKHVWUWFPNGDTE-JOCHJYFZSA-N 391.446 4.309 0 40 GIAB Cc1ccc(S(=O)(=O)NCCCc2nc3ccccc3s2)c2cccnc12 84148592 RLACVTAIZBNBJQ-UHFFFAOYSA-N 397.525 4.064 0 40 GIAB Cc1noc(C)c1C[C@H](C)NC(=O)Nc1cccc2c1CN(c1nccs1)C2 89529171 OBDCRPLQFRWJSL-LBPRGKRZSA-N 397.504 4.021 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482445 XEPMVBVYLJELLX-OAHLLOKOSA-N 389.814 4.003 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 95482509 OWIXAXZOKMKNTR-IBGZPJMESA-N 379.460 4.136 0 40 GIAB Cc1c(-c2ccccc2)nc(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)[nH]c1=O 95941637 RBWSMJWWBWYJGQ-HZPDHXFCSA-N 393.512 4.103 0 40 GIAB Cc1noc(-c2ccccc2)c1C(=O)NCc1ccnc(OC2CCCC2)c1 96011813 HCUFRAQSULXZPY-UHFFFAOYSA-N 377.444 4.296 0 40 GIAB Cc1cccc(C)c1OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 102625587 LLURHKPHZXDHHP-VHKYSDTDSA-N 391.467 4.448 0 40 GIAB Cc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)cc1 102898428 HFBMUNLKXRJFSV-AVRDEDQJSA-N 388.448 4.138 0 40 GIAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222745065 REQXURQFGQLVQS-LJQANCHMSA-N 396.531 4.014 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223769486 QILSCLBLTQRGNA-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224593270 AODLFDYTFUIXRH-WOJBJXKFSA-N 378.501 4.347 0 40 GIAB CC(C)c1ccc(N(CCCC(=O)NCC2CCCCC2)S(C)(=O)=O)cc1 224666027 XOKPYQQXQRNZBO-UHFFFAOYSA-N 394.581 4.053 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)CSCc2ccc(Cl)cc2F)cc1 224865295 YPICAZVMJKVUEE-ZDUSSCGKSA-N 397.899 4.305 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224989375 PKAUIQSVEFZKTI-AWEZNQCLSA-N 377.868 4.090 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)c1cc(C(C)C)c(OC)cc1C 225664328 FQCXICMWQCKHNW-UHFFFAOYSA-N 398.503 4.146 0 40 GIAB NC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2F)c(Br)c1 226341258 UIHQIFZAHNRNMZ-AATRIKPKSA-N 384.632 4.319 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N)cc2Br)cc1 227158423 GEXKSWRDIQGUSI-UHFFFAOYSA-N 377.282 4.346 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)c1 257288603 PUWTWLXAKSEKNK-FQEVSTJZSA-N 390.483 4.223 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1OCC 408586709 PZIQEWKZUGAOQK-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccco1 408628472 UEFAEJSBFKJHIV-UHFFFAOYSA-N 398.831 4.263 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1CCCc1ccccc1 409140383 DXEOISKFMOEEOX-XMHGGMMESA-N 381.453 4.127 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1 409345387 LNCHNKLITDVUHP-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB O=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1CCCO[C@H]1CCCc2ccccc21 554386617 KZYRDDPOIWBIIL-NRDMVMEKSA-N 382.504 4.066 0 40 GIAB Cc1cc(O[C@@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc(C)n1 575608566 GKNSUCOCJDDFIC-MRXNPFEDSA-N 394.397 4.188 0 40 GIAB CC[C@@H]1C[C@@H](NC(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)CCO1 577407819 QEJRMOHLMPOJOL-QWHCGFSZSA-N 391.459 4.009 0 40 GIAB COC(=O)c1cccn2cc(CSCc3ccc(Br)cc3)nc12 603452523 SVECEJDLDCNYHT-UHFFFAOYSA-N 391.290 4.317 0 40 GIAB CO[C@H]1CC[C@H](C(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCOC3)C1 622845756 ONTHCQDZIONXAU-HOTGVXAUSA-N 399.512 4.114 0 40 GIAB O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCC[C@@H](C(F)(F)F)C1 653636309 ARYIGOFHOMACEX-CYBMUJFWSA-N 377.362 4.466 0 40 GIAB CSc1ncccc1C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)s1 670630604 CKOIWNMGDFTJPE-CYBMUJFWSA-N 376.528 4.057 0 40 GIAB CCN(CC)[C@@H](CNC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1)CC(C)C 1668705728 XGYIWMCFTOUSIS-GOSISDBHSA-N 389.519 4.198 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2061001026 RUDATBOHQWOJDD-OJPONSAKSA-N 392.580 4.478 0 40 GIAB CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1 692099 WFBDGRBXZQKXFY-UHFFFAOYSA-N 386.399 4.184 0 40 GIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC(C)C)cc2c1 875400 SQWFDJDJXZAXSI-UHFFFAOYSA-N 397.544 4.271 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)NC1CCCC1 1017049 GGNBSBUKMLUIQR-SECBINFHSA-N 391.103 4.038 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359538 CUMTUWZBGRAQNP-ZDUSSCGKSA-N 387.361 4.174 0 40 GIAB CCCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21 2319924 ZIRLXHXQQSVTJW-UHFFFAOYSA-N 390.443 4.026 0 40 GIAB O=C1CCCC[C@H]1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 2626619 XRCNVTNQLBVIDF-LJQANCHMSA-N 382.460 4.188 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 3497228 UAQSKTHKCUCNQJ-IBGZPJMESA-N 390.439 4.001 0 40 GIAB O=C(COc1ccccc1)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 4088764 PSSOMZMWMRYTFB-UHFFFAOYSA-N 385.876 4.290 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCN=C1SCc1cccc(F)c1 4119879 QCIFCOLNGAHPLY-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB O=C(NCc1nnc(SCc2cccc3ccccc23)o1)c1ccccc1 4354216 GLNAMLZWBXPTFB-UHFFFAOYSA-N 375.453 4.445 0 40 GIAB CCOc1ccc(CC(=O)Nc2c(C(=O)OC)oc3ccccc23)cc1OCC 4452339 AGUJVNRDJJREIB-UHFFFAOYSA-N 397.427 4.198 0 40 GIAB Cc1ccc(OCc2nnc(NC(=O)c3ncoc3-c3cccs3)s2)cc1 5001958 VZLDJRGKCVURIX-UHFFFAOYSA-N 398.469 4.394 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc2ccc(-c3ccco3)nn12 5168223 SLVFGFRMOJDZIJ-UHFFFAOYSA-N 399.863 4.077 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 5625710 UTQAWKRUTNWPHS-PBHICJAKSA-N 388.943 4.091 0 40 GIAB O=C1/C(=C/c2ccc(Cl)cc2Cl)S[C@@H]2NC(c3ccccc3)=NN12 5682140 AMMYNATZMJNXEO-XMCSSRMMSA-N 376.268 4.158 0 40 GIAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(Cl)cc1 6084839 HNHMVIOSRKHHIC-UHFFFAOYSA-N 386.662 4.163 0 40 GIAB CC(C)CC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 6357844 AEUXHQWCJFCZRL-KRWDZBQOSA-N 388.851 4.200 0 40 GIAB Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)Nc3ccnn3C(C)C)o2)c1 7160363 HILCWTQJZCXOHB-CQSZACIVSA-N 385.493 4.250 0 40 GIAB O=C(COc1ccc(F)c(F)c1)N[C@@H](c1ccc(F)cc1)c1cccs1 7401592 BCXKVCFPNOTMKB-IBGZPJMESA-N 377.387 4.450 0 40 GIAB CN1CCN(c2ccccc2NC(=O)Cc2ccc(-c3ccccc3)cc2)CC1 7719051 TVWQHZMPPYNJNJ-UHFFFAOYSA-N 385.511 4.287 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccccc1 7985473 HJNUQQCCDLQNNC-NRFANRHFSA-N 376.456 4.033 0 40 GIAB Cc1cc(Br)ccc1NC(=O)Cc1ccc(N2CCCC2=O)cc1 8029001 YHFITZYATPCICL-UHFFFAOYSA-N 387.277 4.066 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCCCCC3)c2)cc1 8033391 UMEVDLFCGGFAKM-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB CCc1ccc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2OC)cc1 8086124 JHKVZWGHEDLCBV-UHFFFAOYSA-N 398.528 4.046 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nc3cc(Cl)cc(Cl)c3[nH]2)o1 8150751 MNJMLKMYYACZRV-UHFFFAOYSA-N 398.271 4.074 0 40 GIAB COc1ccc(Br)cc1CSc1nncn1-c1ccccc1 8210785 PDSQMRYQCLFSJL-UHFFFAOYSA-N 376.279 4.331 0 40 GIAB O=C(NCCc1cccs1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8230637 RKFYIBLPWOCGNM-HXUWFJFHSA-N 377.465 4.175 0 40 GIAB COc1cc(CSc2nc(CC(=O)NC3CCCC3)cs2)cc(OC)c1 8853607 KYIOKUDTURFLOM-UHFFFAOYSA-N 392.546 4.054 0 40 GIAB Fc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3C3CC3)n2)cc1 8941273 IZRIJXLLFHUZGR-UHFFFAOYSA-N 394.435 4.156 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(Cl)c(N2CCCC2=O)c1 9368722 WRKLDOLXKZOEOM-UHFFFAOYSA-N 395.890 4.242 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 10516812 MLFHFOMXDLPJJB-UHFFFAOYSA-N 379.441 4.039 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)N2CCC(CCc3ccccc3)CC2)cc1 11155056 DYAHMRKSJKFYEJ-GOSISDBHSA-N 393.531 4.317 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3cc(Cl)ccc3C)ccc21 12180394 LZVGXPKFFFIACQ-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB CCCOc1c(Br)cc([C@@H]2NC(=O)c3ccccc3N2)cc1OC 12526743 LUBQAWMMOVQVEH-KRWDZBQOSA-N 391.265 4.101 0 40 GIAB Cc1ccc(-n2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCC4)c2C)cc1 12536211 BGQAYVRWBWVFKY-UHFFFAOYSA-N 381.501 4.087 0 40 GIAB Cc1ccc(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1C 12539727 NHGYDDNOLRFCNJ-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C1=CCCC1 12766484 BAZWNHYJDFHWEV-UHFFFAOYSA-N 388.562 4.274 0 40 GIAB Cc1cc2occ(CC(=O)Nc3ccccc3S(C)(=O)=O)c2cc1C(C)C 12896451 UFDKKWAZXNDKFL-UHFFFAOYSA-N 385.485 4.449 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)n2)cc1 12899214 ZIVFEZNLPRJANF-OAHLLOKOSA-N 381.432 4.322 0 40 GIAB O=C(O)c1ccc2c(=O)[nH]c(CSc3c(Cl)cccc3Cl)nc2c1 13319692 OIBFPYJCILGUNU-UHFFFAOYSA-N 381.240 4.220 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 14397240 KYKNOSJQZRYIHA-AWEZNQCLSA-N 375.852 4.458 0 40 GIAB Cc1ccc(-c2cc(C(=O)N[C@H](C)c3nc(-c4cccc(C)c4)no3)[nH]n2)cc1 19666501 YJMSRMPJRSEWLM-OAHLLOKOSA-N 387.443 4.235 0 40 GIAB COc1ccc(-c2cc(C)nc(C3CCN(C(=O)c4c[nH]nc4C)CC3)c2)cc1 19691087 ZCIQDBSYPSHWJR-UHFFFAOYSA-N 390.487 4.117 0 40 GIAB Cc1nc([C@H]2CCCCN2CC2CC2)nc2c1CCCN2Cc1ccccn1 19706235 RIRINJFXNZXJBL-OAQYLSRUSA-N 377.536 4.070 0 40 GIAB COc1cccc(N2C=Nn3c(nnc3SCc3ccccc3Cl)C2)c1 19897464 GSYJQKXRJGAXJE-UHFFFAOYSA-N 385.880 4.044 0 40 GIAB O=C(O)c1ccc(CNC(=O)c2cccc3c(Br)cccc23)cc1 20139056 ADQIUXDSRRAZON-UHFFFAOYSA-N 384.229 4.231 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 22788277 BGAXPXLITMZEEO-UHFFFAOYSA-N 393.556 4.274 0 40 GIAB C[C@@]1(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)Cc2ccccc2C(=O)O1 23042318 UZVFRVQWZWCBDA-UGKGYDQZSA-N 395.455 4.265 0 40 GIAB CC(=O)c1ccc(OC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 23258506 NPZIQOCQPUTYMQ-UHFFFAOYSA-N 398.418 4.116 0 40 GIAB O=C(c1csc(-c2ccsc2)n1)N1CCCN(Cc2cccs2)CC1 28035366 JDNSNIWDUUCKMY-UHFFFAOYSA-N 389.571 4.281 0 40 GIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1cnnn1)c1ccc(-c2ccccc2)cc1 29098731 FPQSTIHMEPHPJB-FDDCHVKYSA-N 397.482 4.001 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 30939569 NCDPLUSLJCGCOM-GOSISDBHSA-N 393.531 4.311 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3cnccc3o2)c1 32069849 CFLBBGRGOMTJFF-UHFFFAOYSA-N 395.802 4.266 0 40 GIAB CCOc1ccc(-c2nc(CN(C)C[C@H]3COc4ccccc4O3)cs2)cc1 32654941 JVJWJAQUTLRZCW-IBGZPJMESA-N 396.512 4.481 0 40 GIAB CN(C)[C@H](CNC(=O)c1cccnc1Sc1ccccc1)c1cccc(F)c1 32983594 JBWQDVSMOVJCJQ-HXUWFJFHSA-N 395.503 4.405 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cn2ccc3c(Br)cccc32)c1 40284627 RFHOHWSKWIOHME-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB O=C(Nc1nccs1)c1cccnc1Oc1ccc(F)cc1Br 44813878 ROFCOGBGTONXHB-UHFFFAOYSA-N 394.225 4.484 0 40 GIAB CCc1cc2oc(=O)cc(COC(=O)c3c(C)nsc3NC)c2cc1Cl 48252070 CRTFLXYFEQYSBJ-UHFFFAOYSA-N 392.864 4.172 0 40 GIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCC2CCCC2)CC1 58162602 QNTHBOZJZDWZEN-QGZVFWFLSA-N 375.532 4.115 0 40 GIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccc1)C(=O)OC2 62001293 YMLYXZUQWPOCAL-NTEUORMPSA-N 395.455 4.287 0 40 GIAB biogenic COc1ccc(CCN2CCC[C@H]2c2cc(Nc3cnccn3)cc(C)n2)cc1 72372522 UAMUIJZBQZUMDU-QFIPXVFZSA-N 389.503 4.312 0 40 GIAB C[C@H](NC(=O)C1(OCc2ccccc2)CCOCC1)c1ccc(Cl)s1 84651706 RJBBAANQYMFOCT-AWEZNQCLSA-N 379.909 4.345 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(Cc4cc5ccccc5[nH]c4=O)CC3)c2c1 95957531 YRVYXUBYWIQRGC-UHFFFAOYSA-N 385.467 4.307 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1Cl 96286873 XGLSWDYKKWIXRL-UHFFFAOYSA-N 375.881 4.002 0 40 GIAB COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)C1 97104992 OILLNMWDMMWDEW-OAQYLSRUSA-N 392.480 4.235 0 40 GIAB C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1 100391302 SVVQWTYCSSDGFR-YSSFQJQWSA-N 377.440 4.284 0 40 GIAB Cc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1 100708112 MXZWBUVVDUZXKL-IBGZPJMESA-N 380.879 4.221 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nn2c(O)cc([C@H]3CC(=O)N(CC(C)C)C3)nc12 100732966 WGYILYNLXAXCCJ-HNNXBMFYSA-N 398.894 4.036 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 102660182 PDHWRSYNYBHHKB-BTYIYWSLSA-N 390.418 4.491 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@]2(C1)N(C(=O)OCc1ccccc1)CC2(F)F 117628406 CGVCWETXDLKDLC-LJQANCHMSA-N 396.434 4.044 0 40 GIAB C[C@]12CC[C@@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 118932185 OVUOVMIMOCJILI-UXXNGQCPSA-N 384.516 4.162 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 164606913 HYHJYMFTOYTEQP-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C(N[C@H]1CCN(c2nccs2)C1)C1(c2ccc(Cl)cc2)CCCC1 206810134 HBLAHZHHANSBGA-INIZCTEOSA-N 375.925 4.003 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccccc2F)cc1Cl 219578997 BSZZQPNJPFCBBK-MRXNPFEDSA-N 379.815 4.452 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 223675152 GTIHOPKYFBMNRE-IBGZPJMESA-N 380.532 4.043 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1C 223853544 MVJURAIEJJPNCB-LEWJYISDSA-N 392.528 4.403 0 40 GIAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 224552062 GVVMSLZGPINFEM-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 224616689 IDFAAYBIJPIRDG-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COCC(C)C 224739445 CBVHFCMGFGBTDQ-UHFFFAOYSA-N 385.460 4.297 0 40 GIAB O=C(NCCCc1ccccc1Cl)c1cccc(I)c1 224964130 CNOPISBAXLOLRR-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225567106 REGYTUNEYJOLKE-UHFFFAOYSA-N 397.934 4.381 0 40 GIAB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@H](C)C2)cc1C(=O)OC 225831399 ZSYLFUCGYIVEFI-BTYIYWSLSA-N 377.481 4.186 0 40 GIAB Cc1ccc(-c2nnc3sc(C4=CCN(Cc5ccccc5)CC4)nn23)cc1 226250612 RHMDMWLLRIGQOZ-UHFFFAOYSA-N 387.512 4.451 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(NN)sc2c1 226312827 KKTGQENWSFTUMK-QMMMGPOBSA-N 397.287 4.295 0 40 GIAB CCc1cccc(C)c1NC(=O)C1CCN(C(=O)c2cccc(OC)c2)CC1 243212443 KGFFBLJEIGBXNK-UHFFFAOYSA-N 380.488 4.057 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3ccc(C)nc3)CC1)[C@H]1CCCO[C@H]21 257306287 STQIXNIBZGFFCN-RBBKRZOGSA-N 394.515 4.294 0 40 GIAB Cc1ccc(S(=O)(=O)c2ccc(CN[C@H]3CCCC34CCOCC4)cc2)cc1 565350867 CBLDYUMVVMECOB-QFIPXVFZSA-N 399.556 4.267 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2sc(Cl)cc2C1 575616273 MTHKYKGXUINQMR-UHFFFAOYSA-N 381.828 4.167 0 40 GIAB Cc1ccncc1CC(=O)N1C[C@@H](c2cccc(C(F)(F)F)c2)OC(C)(C)C1 585110290 XUYGDVQBAZAQQV-SFHVURJKSA-N 392.421 4.330 0 40 GIAB Cn1ncc(-c2nc3ccccc3[nH]2)c1NC(=O)C[C@@]12CCCC[C@@H]1C2(F)F 622875539 BJSXAOUDNDYOOX-KXBFYZLASA-N 385.418 4.118 0 40 GIAB CC1(C)CN(C(=O)[C@@H]2C[C@H]2c2cccnc2)c2ccc(Br)cc2O1 622986849 MAHYITMRJPMJJD-LSDHHAIUSA-N 387.277 4.152 0 40 GIAB Cc1ccnc(-c2ccc(NC(=O)N[C@@H](C[C@H]3CCCO3)C(F)(F)F)cc2)n1 653985330 CNIUSODRDVTPFM-CVEARBPZSA-N 394.397 4.074 0 40 GIAB O=C(Nc1ccc(C2CC2)nn1)NC1(c2cccc(OC(F)(F)F)c2)CC1 654019413 VXAHSNRRRRFAOC-UHFFFAOYSA-N 378.354 4.063 0 40 GIAB C[C@@H](O)CN(Cc1ccccc1)C(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1544405581 FGUCZEDAPLFCJK-QGZVFWFLSA-N 385.467 4.253 0 40 GIAB CC[C@]1(C)Cc2nc3nc(SC)n(-c4ccc(C)cc4)c(=O)c3cc2CO1 1293602 QYGQXYXJYHTBOZ-OAQYLSRUSA-N 381.501 4.052 0 40 GIAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3OCC)coc2c1 1982123 HLJOELADIYTZND-CQSZACIVSA-N 398.411 4.314 0 40 GIAB biogenic COc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1OC 2397078 PAUCVOMKYQUMIK-UHFFFAOYSA-N 389.502 4.056 0 40 GIAB CCCCSc1nc(NC[C@H](C)O)c2c3c(sc2n1)COC(C)(C)C3 2435199 JMPOGOKMDPQKGZ-NSHDSACASA-N 381.567 4.228 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccccc2c1=O 3345242 SLAJJYCJBDAWFY-UHFFFAOYSA-N 381.501 4.154 0 40 GIAB CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4cccc(Cl)c4)cc1c32 4593431 ZNGUUPXPNHVEFH-UHFFFAOYSA-N 381.815 4.284 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 4614566 NFRJUVNFBKAFLS-KNXALSJPSA-N 396.413 4.080 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1OCC 4846274 ZPIIAJYTZVNFQJ-UHFFFAOYSA-N 395.814 4.072 0 40 GIAB O=C(COC(=O)Cc1coc2cc(O)ccc12)Nc1cccc2ccccc12 4920247 QSNJAAKVRNRURL-UHFFFAOYSA-N 375.380 4.016 0 40 GIAB COc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccc(F)cc3c2=O)cc1 4936839 MRWZUAKYSSDGOG-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB Cc1cccc(N2CC(=O)N(c3ccccc3)[C@H](c3cccs3)C2=O)c1C 5451825 NGQFWYDMVUERJR-OAQYLSRUSA-N 376.481 4.486 0 40 GIAB COc1ccc(CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC 5527295 WOOORLHINMAHQN-UHFFFAOYSA-N 375.468 4.475 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 5838123 UWOVOOMRLDIXNK-FQEVSTJZSA-N 391.471 4.165 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2c2ccccc12 5886025 FQTTXBSSRGDQGX-UHFFFAOYSA-N 384.411 4.200 0 40 GIAB O=C(COC(=O)CSc1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 5937837 FGOJNCJNZOQYMY-SFHVURJKSA-N 389.904 4.169 0 40 GIAB Cc1ccc2nc(CSc3ncnc4sc5c(c34)CCCC5)cc(=O)n2c1 6111817 BEKSGBLBGPNLDY-UHFFFAOYSA-N 394.525 4.179 0 40 GIAB Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)cc(C)c2c1 6329973 NCPYDHVVFPTPJH-UHFFFAOYSA-N 391.496 4.237 0 40 GIAB Cc1cc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)ccc1Br 6377296 UOVZHSKKMSXIDN-UHFFFAOYSA-N 395.684 4.170 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(-c2ccco2)nc2ccccc12 6607943 SRQBAGGYUDTVFQ-OAHLLOKOSA-N 386.407 4.065 0 40 GIAB COc1ccccc1-c1nnc(SC[C@H]2CCCO2)n1CCc1ccccc1 6938901 XAACMXOVZGECDB-GOSISDBHSA-N 395.528 4.468 0 40 GIAB COc1ccc(CCN(C)CC(=O)Nc2c(C)cc(C)cc2Cl)cc1OC 7486882 ZUZMBBLAPBXVTQ-UHFFFAOYSA-N 390.911 4.087 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=N[C@H]2c1ccc(F)cc1 7495793 NDBMBGRNTWHIIS-HXUWFJFHSA-N 391.450 4.255 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N[C@@H](c1ccccc1)c1cccs1 7694600 WGMSZBPZQDOTRS-QFIPXVFZSA-N 395.480 4.244 0 40 GIAB Cc1nc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)c2ccccc2n1 7974600 CODUSDFQBFEMOV-UHFFFAOYSA-N 395.406 4.214 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@H]1CCCc2ccccc21 7976475 ZJKZYLZZXINOIF-WFASDCNBSA-N 384.530 4.208 0 40 GIAB C[C@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O 7996823 RBOBRTIZLCZSMH-SNVBAGLBSA-N 399.859 4.435 0 40 GIAB CCCN(CC(=O)Nc1c(C)cccc1C)Cc1nnc(-c2cccs2)o1 8244019 JGZHSUNRKUIFTM-UHFFFAOYSA-N 384.505 4.266 0 40 GIAB CCOc1cc(CN[C@@H](CC)CO)cc(Cl)c1OCc1ccc(F)cc1 8326286 RTRWCOVLLKTPBU-KRWDZBQOSA-N 381.875 4.317 0 40 GIAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)Nc1ccccc1 8328181 GPBMZFHVYJZKKM-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB COc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccccc2)cc1 8476315 JRZTWVAVXMQAMW-UHFFFAOYSA-N 376.460 4.005 0 40 GIAB Cc1oc2cc(OCC(=O)Nc3ccccn3)ccc2c(=O)c1-c1ccccc1 8992016 WDOAIRHWXFAZIA-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB biogenic CN(Cc1ccsc1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9514010 LRZWUQZVXWREDX-HXUWFJFHSA-N 377.465 4.475 0 40 GIAB COc1ccc(OCC(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)cc1 10578120 ZXSHKWOVAKYLCU-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1cc(-c2ccccc2)on1)c1nccs1 10984935 RKMKOQAXDVPZAI-UHFFFAOYSA-N 397.481 4.194 0 40 GIAB Cc1cc(C)n(C[C@H](O)CN(Cc2ccco2)Cc2cccc3ccccc23)n1 12185934 KQSXBJBFQACXKI-JOCHJYFZSA-N 389.499 4.309 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 12629411 YKGCHWSHKBECIA-CQSZACIVSA-N 397.862 4.019 0 40 GIAB CC(=O)c1ccc(OCC(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 12775391 REJSRACVIHRJSP-UHFFFAOYSA-N 395.484 4.117 0 40 GIAB CC(C)Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 12814701 ZKMJLCGICRHCAN-LJQANCHMSA-N 380.532 4.208 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1N1CCCC1=O 12997654 VXFITYOJDQZGEC-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB Cc1ccc(C)c(OCCSCCC(=O)Nc2ccc3c(c2)OCCO3)c1 13018180 INWAZDFLEKMJQN-UHFFFAOYSA-N 387.501 4.215 0 40 GIAB O=C(Nc1ccc(F)cc1F)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 14199892 BVLQLWPPCSWEHF-UHFFFAOYSA-N 399.846 4.343 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 14228508 VVZWVFKFLYXMRV-HXUWFJFHSA-N 387.391 4.122 0 40 GIAB CCc1ccc2nc(NC(=O)CCN3C(=O)CSc4ccccc43)sc2c1 14634898 GUNDZVCBWODYST-UHFFFAOYSA-N 397.525 4.326 0 40 GIAB COc1cccc(CN(C(=O)CN2CCCC2)C23CC4CC(CC(C4)C2)C3)c1 15256643 QECQBTVJTMMBTP-UHFFFAOYSA-N 382.548 4.088 0 40 GIAB O=C(NCc1c(-c2ccccc2)nc2n1CCS2)C12CC3CC(CC(C3)C1)C2 17191423 LHLZITKTERNBKP-UHFFFAOYSA-N 393.556 4.488 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nnc(-c3ccsc3)o2)cc1 19211512 IJHVFSPKGQQESS-MRXNPFEDSA-N 389.502 4.022 0 40 GIAB Cn1c(C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc2cc(F)ccc21 19289732 NFUCCFIKAAUJBV-UHFFFAOYSA-N 376.435 4.214 0 40 GIAB O=C1N[C@@H](c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)Nc2ccccc21 19355681 YIZLLGMDHXTWPI-ZFWWWQNUSA-N 390.283 4.413 0 40 GIAB C[C@@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1c(F)cccc1F 19574259 RCKFSSJVLIPPIC-JTQLQIEISA-N 383.320 4.152 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(-n3cnnc3)cc2)cc1 19659322 FRSZCKZBPXCQHO-NRFANRHFSA-N 376.460 4.033 0 40 GIAB Cc1nnc2n1C[C@@H](c1cccc(NC(=O)CCc3ccc(F)cc3)c1)CC2 19698715 QEOZAGYURWXOFH-SFHVURJKSA-N 378.451 4.027 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 20451886 FUNARVUAPCPBQY-OAQYLSRUSA-N 380.532 4.345 0 40 GIAB Nn1c(SCc2ccccc2Cl)nnc1-c1ccc(OC(F)F)cc1 20991882 LEFJVWHXKAMUOB-UHFFFAOYSA-N 382.823 4.206 0 40 GIAB CN(Cc1ccc(Cl)s1)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 23229598 UYZVMUXXVQXNMH-UHFFFAOYSA-N 397.972 4.318 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccccc1CN1CCCC1 24190091 IVWRPODQRYQPBQ-UHFFFAOYSA-N 397.569 4.326 0 40 GIAB Cc1ccc2oc(C(=O)N(Cc3sccc3C)C[C@@H]3CCCO3)cc(=O)c2c1 27992961 LMSLPNQSFBOSKJ-INIZCTEOSA-N 397.496 4.293 0 40 GIAB COc1ccc(OCc2cc(C(=O)Nc3ccc4c(c3)OCO4)c(C)o2)cc1 28646091 FOVFABRPQIUTSE-UHFFFAOYSA-N 381.384 4.157 0 40 GIAB CCCOc1ccc2ccccc2c1CN(C)CC(=O)Nc1c(C)n[nH]c1C 32739760 RAEQTYUFNWCYIN-UHFFFAOYSA-N 380.492 4.039 0 40 GIAB CCCN1CCCc2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)ccc21 35588121 OBHZCSBFIHLQTL-UHFFFAOYSA-N 392.952 4.024 0 40 GIAB COc1cccc(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(C)cc3)C2)c1 35783336 BMJZAZIEAWWHHL-QHCPKHFHSA-N 391.515 4.167 0 40 GIAB Cc1nn(C)cc1-c1nn(-c2cccc(Cl)c2)c(-c2cn(C)nc2C)c1C 36611619 OVMWWIJRTIOHCP-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB COC(=O)C(C)(C)N1c2ccccc2C(c2ccccc2)=CN1C(=O)C(C)C 38337666 VJZJOHPOIUWQDM-UHFFFAOYSA-N 378.472 4.247 0 40 GIAB Cc1cc(Br)oc1C(=O)Nc1ccccc1C(=O)NC1CCCC1 40141079 UFHCPZQCJQWLLU-UHFFFAOYSA-N 391.265 4.275 0 40 GIAB O=C(NCc1ccn(-c2ccccc2F)n1)c1cccc2c3c([nH]c12)CCCC3 40146860 ACCUFKYQIORKIJ-UHFFFAOYSA-N 388.446 4.302 0 40 GIAB CC(C)[C@@H](NC(=O)COc1ccc2c(c1)CCC2)c1nc(-c2ccccc2)no1 48303595 FOJYIMKEIXFHTI-OAQYLSRUSA-N 391.471 4.118 0 40 GIAB O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1 56333414 YUFJSRNNMCFYIQ-OAHLLOKOSA-N 380.473 4.179 0 40 GIAB Clc1ccc(CN2CCN(Cc3cc(Cl)c4c(c3)OCO4)CC2)s1 58433358 SNWQQRIERKVIAB-UHFFFAOYSA-N 385.316 4.101 0 40 GIAB CC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1 58821779 YLIZKXQBPWFJHQ-UHFFFAOYSA-N 379.382 4.165 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(C)cc3C)C2=O)c1 59457348 ZTRSFZWYKCFRSY-YBFXNURJSA-N 398.484 4.427 0 40 GIAB Cc1cccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2cccc(F)c2)n1 67297906 YUVODMCPIMSXSW-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB Nc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1 72376953 NWBGYLRZFHJYPH-SFHVURJKSA-N 393.878 4.142 0 40 GIAB CCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1OCCC 72414205 WYEAINBAFKYXPC-UHFFFAOYSA-N 388.489 4.159 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1cccc(C)c1 82086743 LNDDZCMBAPJUKG-QFIPXVFZSA-N 377.488 4.497 0 40 GIAB COc1ccc(CN[C@@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 95483069 ANMKPJUBWQMGHR-QFIPXVFZSA-N 376.431 4.279 0 40 GIAB CC[C@](Br)([C@H](O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC 96521623 HDRXAEGQRPGRFR-QZTJIDSGSA-N 397.334 4.323 0 40 GIAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1C 97134663 JUWPDWGQEPGRCS-AWEZNQCLSA-N 378.428 4.454 0 40 GIAB O=C(OCc1cccc(Cl)c1)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 100391361 VSMFLQLXCXUOQP-KDURUIRLSA-N 397.858 4.377 0 40 GIAB COc1cccc(NC(=S)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1 100423478 QVUPVVNKXXIZMP-PMACEKPBSA-N 399.535 4.316 0 40 GIAB Cc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)NCc2ccccc2)cc1 100426080 GYYCPSOPOTTZPA-FGZHOGPDSA-N 391.515 4.020 0 40 GIAB CCCSc1ncc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cn1 100765690 ZDRURIFMOASTAJ-OALUTQOASA-N 387.524 4.132 0 40 GIAB CCCCC(=O)/N=c1\sc2cc(Br)ccc2n1CCOCC 100873437 NSYXWJSZFSORPX-VLGSPTGOSA-N 385.327 4.119 0 40 GIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4CCO[C@@H](C)C4)cc3)sc2c1 106547159 SHGMNBDTENMAFM-JKSUJKDBSA-N 395.528 4.319 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 109489582 ZREVOPDYMYSINY-UHFFFAOYSA-N 397.862 4.241 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 222859181 KKQYJAAQSKFJKI-KBPBESRZSA-N 382.352 4.288 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223043750 OWUMPQVYMVFHRJ-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224154627 MOIRJEJTIICSKD-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224697360 LPTOLHJBDAWVBP-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccc(C)cc2)c(OC)c1 225292433 ZFDJZDHSFRCZDA-UHFFFAOYSA-N 376.547 4.232 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccccc2Cl)no1 225811912 LLXSWSOWSXEDCY-HNNXBMFYSA-N 383.879 4.460 0 40 GIAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935420 BSEGTKPJHPPMQO-AWEZNQCLSA-N 389.956 4.304 0 40 GIAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC(Oc2ccncc2)CC1 253399562 JRPYIPQETHCFHE-UHFFFAOYSA-N 386.451 4.389 0 40 GIAB O=C(c1cccc(O)n1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257311358 UJBGSOJVBUJBNB-SFHVURJKSA-N 397.862 4.387 0 40 GIAB COc1ncccc1CN1CCC[C@H]1c1ncn2cc(-c3cccnc3)ccc12 306144025 YTSHXRXJMZZCSC-FQEVSTJZSA-N 385.471 4.137 0 40 GIAB COc1ccc([C@H](C)NCc2cnn(Cc3ccc(F)cc3)c2)c(C)c1OC 585083550 CBOXGWRSSKHFNI-INIZCTEOSA-N 383.467 4.247 0 40 GIAB CC(C)c1noc(CCNC(=O)N2CCC([C@@H](F)c3ccccc3F)CC2)n1 606442461 UGFJPCWAMZMWCX-GOSISDBHSA-N 392.450 4.007 0 40 GIAB Cc1nc(=N)[nH]c(C)c1C(=O)NCC1(c2ccc(Cl)cc2Cl)CCCC1 622475628 HIRNRDULKDGRTL-UHFFFAOYSA-N 393.318 4.055 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2CC[C@H](C(=O)O)[C@H](C)C2)cc1 630557202 IJYJIKJXXJROCQ-PBHICJAKSA-N 384.432 4.062 0 40 GIAB CC[C@H](C)NC(=O)c1cccc(CNC(=O)N2CC3(CC=CC3)[C@H]2C(C)C)c1 645164315 XGAKDXVZSWGGHB-FXAWDEMLSA-N 383.536 4.101 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c1 1615132004 VQBFNNPFWDYMFV-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cc(-c3ccco3)cs2)cc1Cl 1775968647 JAHCJOGDVYIUPJ-UHFFFAOYSA-N 383.878 4.149 0 40 GIAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 873927 USOZUDGMPRPDJZ-UHFFFAOYSA-N 399.495 4.088 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)O)n1-c1cccc(Cl)c1 882820 MEAZKZWSXOLCEG-NSHDSACASA-N 389.864 4.162 0 40 GIAB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 938909 JXXRQFFAUNVBGK-IBGZPJMESA-N 394.862 4.006 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 1368683 JRIYQJPKMFZPAG-HUUCEWRRSA-N 384.549 4.118 0 40 GIAB CC(C)Cn1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21 1370980 QBHTUAJZNQZEGR-OUKQBFOZSA-N 388.515 4.054 0 40 GIAB COc1ccc(-n2c(N)c(C(=O)OC(C)(C)C)c3nc4ccccc4nc32)cc1 2247844 VWXCASUMOZMXTA-UHFFFAOYSA-N 390.443 4.120 0 40 GIAB CC(C)(C)c1ccc(-c2nnc3s/c(=C\c4ccc(Cl)cc4)c(=O)n23)cc1 2335440 FJOIUMYVPAKQLX-ATVHPVEESA-N 395.915 4.317 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1cccc(F)c1)c1cc(Br)ccc1O2 2498607 TYWAYISRHDWHOJ-RHSMWYFYSA-N 377.213 4.358 0 40 GIAB Cc1nn(C)c(C)c1CN(C)C(=O)c1ccccc1COc1ccc(F)cc1F 2788300 ITFCXOARQORJED-UHFFFAOYSA-N 399.441 4.166 0 40 GIAB CCCCC(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1C 3223811 VWKUSIQECQJHMH-UHFFFAOYSA-N 378.472 4.123 0 40 GIAB O=C(NC(=S)Nc1ccc(O)cc1)c1cc(-c2ccco2)nc2ccccc12 3281262 ZUKJZSCLDJPCLQ-UHFFFAOYSA-N 389.436 4.327 0 40 GIAB C[C@@H](NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1)c1ccccc1 3289555 IZPATADCPQOQHQ-QGZVFWFLSA-N 383.488 4.174 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3557716 QYKOWXCUMGDRJO-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cc(C)ccc2C)s1 4077920 WIFFFKYSMHZLOP-UHFFFAOYSA-N 392.550 4.260 0 40 GIAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccs3)c(=O)n1C2 4237156 BLASGQXRWVCFAB-JKSUJKDBSA-N 391.496 4.228 0 40 GIAB biogenic,in-vitro CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1 4359423 WUMVFMZQAQQKJR-AATRIKPKSA-N 393.484 4.244 0 40 GIAB Cc1cccc2c(Cc3nn4c(Cc5ccc(Cl)cc5)nnc4s3)noc12 4667829 CZTDVEXFRSKEHR-UHFFFAOYSA-N 395.875 4.470 0 40 GIAB Cc1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1-c1ccc(Cl)cc1 4675407 WYQNBQIBRXYNTD-STQMWFEESA-N 378.929 4.111 0 40 GIAB Cc1nn2c(C)c(C(=O)Nc3ccccc3)nnc2c1-c1ccc(Cl)cc1 4736707 OJZLTDYWRKZUAD-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB C[C@H](NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1)c1ccccc1 4839367 RLAWECAZPMPNFS-WLVMFVESSA-N 376.481 4.396 0 40 GIAB COc1cccc(-n2cnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1 4843708 LRWDDVXBXJEJOQ-AWEZNQCLSA-N 392.484 4.429 0 40 GIAB Cc1occc1-c1nnc2sc(COc3ccc(Br)cc3)nn12 4939020 JWNWBGFGAMNGAG-UHFFFAOYSA-N 391.250 4.096 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)n1C 4947922 DGKQPMKKBZZTGK-NSHDSACASA-N 376.869 4.156 0 40 GIAB O=C(c1ccccc1)c1noc(-c2cccs2)c1S(=O)(=O)c1ccccc1 5681676 IDNHUJDIZPRFHQ-UHFFFAOYSA-N 395.461 4.467 0 40 GIAB NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Cl)cc1 6346225 WCRCJBZRFKJYKO-UHFFFAOYSA-N 380.831 4.123 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 6736467 KBJHEEDUXZLEJQ-UHFFFAOYSA-N 377.878 4.085 0 40 GIAB O=C(Oc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 6788413 PMKIIUZKMPHXQD-UHFFFAOYSA-N 395.480 4.234 0 40 GIAB Cc1noc(C(C)C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 7278839 KQODYEXAUFIRGT-UHFFFAOYSA-N 379.464 4.344 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3Cl)CC2)s1 7283127 WUAYRSVRLYQNME-UHFFFAOYSA-N 376.909 4.022 0 40 GIAB CCCC(CCC)C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1 7508653 QYPXOXKHSIRPFB-UHFFFAOYSA-N 378.476 4.244 0 40 GIAB O=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 7717713 XKVLESRCUUYUKN-KRWDZBQOSA-N 391.452 4.122 0 40 GIAB Cc1ccc(-n2nnnc2SCc2nc(-c3ccccc3Cl)no2)c(C)c1 7912615 HHWPYHUAKKCGRM-UHFFFAOYSA-N 398.879 4.275 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1c[nH]c2ccccc12 8277804 ZOPKJZWPKPFRJT-UHFFFAOYSA-N 392.890 4.347 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(CNCc2cc(C)n(C(C)C)c2C)cc1 8429066 AVCORZBCNULRGD-UHFFFAOYSA-N 391.581 4.006 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)cc(C)c3)C(=O)[C@@H]2C1 8434380 JUQILGBDHITSPW-AZUAARDMSA-N 388.467 4.401 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1 8867311 XGTJKNKVEQQPIO-KRWDZBQOSA-N 379.441 4.291 0 40 GIAB COc1ccc(N2C[C@@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)CC2=O)cc1 9039237 VJBCSDXEWLNPJY-MRXNPFEDSA-N 395.503 4.167 0 40 GIAB O=C(Nc1cccc2ncccc12)C(=O)NC(c1ccccc1)c1ccccc1 9183706 GCFQPENROCJGOF-UHFFFAOYSA-N 381.435 4.079 0 40 GIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cnc(Cl)c(Cl)c1 9252923 LUDZEAVBZRMPKF-UHFFFAOYSA-N 384.606 4.449 0 40 GIAB COc1ccc(CN(C(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)C2CC2)cc1 9883361 IREHLLUNCANZIH-UHFFFAOYSA-N 380.488 4.292 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(C)cc(C)c1 9910966 VRXNYFSPWZCUGT-GOSISDBHSA-N 390.936 4.447 0 40 GIAB CCOc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1 10213663 FHRXPNJRLVXGBH-UHFFFAOYSA-N 394.454 4.497 0 40 GIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 10539203 YAIBFFSCXDLXKC-CYBMUJFWSA-N 386.404 4.020 0 40 GIAB COc1cc(NC(=O)c2cc(C)nc3c2cnn3C(C)C)c(OC)cc1Cl 10964369 SJLVIBOAWLJJRZ-UHFFFAOYSA-N 388.855 4.244 0 40 GIAB COc1ccc(OC)c(CC(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)c1 12188095 XRSKGWXWXNFQHS-IBGZPJMESA-N 390.483 4.201 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)c1 12775153 RBYNPBSRIOIWPH-UHFFFAOYSA-N 381.457 4.241 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCCOc1ccc(C(C)=O)cc1)O[C@H](C)C2 12798138 KTSPMLIPFWNHBV-OAHLLOKOSA-N 397.471 4.409 0 40 GIAB COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(C)C)cc1OC 13556208 HPPHHEZPFSLVKA-OAHLLOKOSA-N 381.476 4.201 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2C)cc1 14117112 INDGXFSPCULYCT-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 14397238 KYKNOSJQZRYIHA-CQSZACIVSA-N 375.852 4.458 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O 14583148 FIQZZFASXVONEO-XYPWUTKMSA-N 379.485 4.397 0 40 GIAB CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc21 16837566 VLQKEVLTJKCZDB-UHFFFAOYSA-N 386.517 4.300 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)C1=CCCCC1)Cc1ccccc1O2 19016248 SISPKJNGBKNBKD-UHFFFAOYSA-N 396.531 4.068 0 40 GIAB O=C(C1CCCC1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376506 HGNZOSLLIHBURV-UHFFFAOYSA-N 376.460 4.181 0 40 GIAB CCc1oc2ccccc2c1CN1CCC([C@@H](NC(C)=O)c2ccccn2)CC1 19521354 VMRMIDRFIAAJJH-XMMPIXPASA-N 391.515 4.480 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)CCCn3nc(C)cc3C)[C@@H]3CCCC[C@H]32)cc1 19574207 CGECFXGJBPSPQG-HTDNTCHWSA-N 395.547 4.377 0 40 GIAB CNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)C(C)C)CC1 19700512 XRTUSIFFSUPTOL-UHFFFAOYSA-N 392.543 4.215 0 40 GIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 20047285 MCSXQHAQGXAGMG-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB COc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1-c1ccc(CO)o1 20144091 UFDPVULUORGCED-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB CC(=O)Nc1sc2c(c1[C@H](c1ccc(C)cc1)N1CCOCC1)CCCC2 20192236 LICYVNWQJOWLSH-NRFANRHFSA-N 384.545 4.315 0 40 GIAB C[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1 20567330 UYBMMSJKSCXYOE-MRXNPFEDSA-N 392.528 4.095 0 40 GIAB Cc1ccc2c(Cl)c(C(=O)N3CCN(CCc4ccncc4)CC3)sc2c1 21786807 WSMLIOLTLRZVQA-UHFFFAOYSA-N 399.947 4.259 0 40 GIAB CCCCn1nc(C(=O)Nc2nc3c(s2)CCCCC3)c2ccccc2c1=O 21902046 JSOWOSJDMLWLHD-UHFFFAOYSA-N 396.516 4.174 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256922 FCAAHKJVTKHBCT-UHFFFAOYSA-N 399.516 4.379 0 40 GIAB Oc1c([C@@H](c2ccccc2F)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852101 ZDDZNWAQNUOGNK-MRXNPFEDSA-N 398.463 4.471 0 40 GIAB Cc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1C 23574905 QMZCPILIBFVWOH-UHFFFAOYSA-N 376.485 4.178 0 40 GIAB C[C@@H](NC(=S)Nc1ccccc1Cl)[C@H](c1ccccc1)N1CCOCC1 25326837 QSKSMRTWUDKMPO-DNVCBOLYSA-N 389.952 4.088 0 40 GIAB Cc1cc(C(F)(F)F)nn1CCCNc1nnc(-c2ccc(F)cc2)s1 28240289 TXBULOKMTJDOQY-UHFFFAOYSA-N 385.390 4.370 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)[C@@H]3CCCO3)c2C(=O)OC)cc1 28284549 ZFEJFPKFWNOSCX-INIZCTEOSA-N 389.473 4.108 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 28333410 CMMIIYNEXGENCW-GOSISDBHSA-N 382.485 4.107 0 40 GIAB Cc1c(Cl)cccc1Nc1nnc(SCc2cccs2)n(C)c1=O 28536746 DLZLLNVSASQSPS-UHFFFAOYSA-N 378.910 4.235 0 40 GIAB Fc1ccccc1CNCc1ccccc1CN1CCN(c2ccccc2)CC1 30913923 CYCZDVLDMKDEQC-UHFFFAOYSA-N 389.518 4.438 0 40 GIAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)Nc1cccc2ccccc12 32826193 YMGZITRFTRNXNY-UHFFFAOYSA-N 381.457 4.024 0 40 GIAB Cc1cccc(-c2nc(CC(=O)OCc3nc(-c4ccccc4)no3)cs2)c1 36800262 JIROELDCZJFOCU-UHFFFAOYSA-N 391.452 4.454 0 40 GIAB Cc1sc(-n2cccc2)c(C(=O)NCc2cccc(N3CCOC3=O)c2)c1C 40146827 IAHFWFQMTCOBGE-UHFFFAOYSA-N 395.484 4.042 0 40 GIAB CCN(C(=O)c1cc2ccc(OC)cc2[nH]1)[C@@H]1CCN([C@@H](C)c2ccccc2)C1 40158081 ZSOIKDLXWXGAML-FXAWDEMLSA-N 391.515 4.474 0 40 GIAB C[C@H](Cc1ccco1)NC(=O)CCn1ccc2c(Br)cccc21 40266612 GIDUKPJYFVMDTJ-CYBMUJFWSA-N 375.266 4.134 0 40 GIAB O=C(CSCc1cccc(Cl)c1)NCC1(c2ccccc2)CCOCC1 41407912 FKQZMOPBDIGYBZ-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB CC(C)c1nc2cc(NC(=O)c3ccc(N4C[C@@H](C)O[C@H](C)C4)nc3)ccc2o1 48290981 YEDQZAWHNQSEAJ-HUUCEWRRSA-N 394.475 4.212 0 40 GIAB Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 48361604 IMJSKBQAYNBWHL-LJQANCHMSA-N 395.547 4.276 0 40 GIAB Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c(C)c1 57413238 DKAIORYJEWRBPY-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CCCCOc1ccc(NC(=O)CN2CCN(c3cc(C)ccc3C)CC2)cc1 57711330 WTLMFYUDKVYCKD-UHFFFAOYSA-N 395.547 4.243 0 40 GIAB Cc1cc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)on1 58425153 ZXVUTLRJSAVXBE-UHFFFAOYSA-N 381.379 4.364 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1OC 58871689 YQPFPLGHXCXWGO-UHFFFAOYSA-N 385.272 4.137 0 40 GIAB O=c1c2ccccc2c(-c2ccccc2)nn1Cc1nc(-c2ccccc2)no1 64998433 MTZKBRSGMXFWCU-UHFFFAOYSA-N 380.407 4.162 0 40 GIAB CN(Cc1cc(C[C@@H]2C[C@H](NCc3ccccn3)C2(C)C)no1)c1ccccc1 67890146 PZTODPNVMJUFCK-JPYJTQIMSA-N 390.531 4.453 0 40 GIAB biogenic,in-vitro COc1ccccc1CNC(=O)c1sc(NCCc2ccccc2)nc1C 71326474 ZIRSYBQDWFPPEB-UHFFFAOYSA-N 381.501 4.045 0 40 GIAB CC(=O)c1c(C)nc(C)nc1SCc1cc(=O)oc2cc3c(cc12)CCC3 71795997 PSXWIHQEFQWJKP-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CC1CCN(CCCCNC(=O)c2ccccc2C(=O)c2cccs2)CC1 71827042 CFZZLTDBWUMDAN-UHFFFAOYSA-N 384.545 4.221 0 40 GIAB COc1cccc(-c2cc(C(=O)NCc3ccccc3C(F)(F)F)n[nH]2)c1 72328232 RUWKQCVKTYHMKZ-UHFFFAOYSA-N 375.350 4.034 0 40 GIAB CCOc1cc(CNC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)ccc1OC 72328910 YRSQSIDVRAUBGV-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB Cc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cscn3)C2)cc1 72362650 PCQREPCPTFYYIL-OAHLLOKOSA-N 380.473 4.054 0 40 GIAB Cc1ccc(-c2cc(C[C@@]3(C(=O)N(C)C)CCCN(CC(C)C)C3)on2)cc1 72395929 OWYVEDDWXQWMQC-QHCPKHFHSA-N 383.536 4.019 0 40 GIAB COC(=O)c1sc2cccc(F)c2c1CNC(=O)c1nccc2ccccc12 78656268 OTWDQCFGLCJDFC-UHFFFAOYSA-N 394.427 4.305 0 40 GIAB C=C(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 98209750 BWSDQQVQCZIBQV-UHFFFAOYSA-N 377.437 4.416 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)sc2C)c1 102208500 YRKRYJBEGUFTCU-OTRWWLKZSA-N 384.501 4.421 0 40 GIAB Cc1cc(OCc2ccc(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)o2)ccc1Cl 102442767 RHJNYOSLLOZYHL-HOTGVXAUSA-N 388.895 4.175 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 108993351 KBLRCTJHXCLRNB-KGLIPLIRSA-N 393.940 4.434 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 222457936 AMRVYMRIOLCUAN-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB CCOc1ccc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222655968 UBCUKUCNNCZUGC-XPGWFJOJSA-N 383.517 4.468 0 40 GIAB Cc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 222772334 GCFAXPZBCZLTIG-STZFKDTASA-N 390.508 4.452 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1 223494126 ZWUYTDWAWYNBHF-AWEZNQCLSA-N 395.908 4.091 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 223928855 FMVQOGQBEDDRFG-KRWDZBQOSA-N 388.533 4.434 0 40 GIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1 223958709 VXJVVEDJMWRPFR-UXHICEINSA-N 392.484 4.119 0 40 GIAB O=C(N[C@@H]1CCCc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1 224221871 MKAQFBDLFIBQHH-NCJDQSJGSA-N 386.451 4.244 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224224532 PWAUPYIJWOULRV-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224703260 WBLKLFLOCDHWNQ-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2cccc(C)c2)ccc1Cl 225392740 ISCCFHCSWLLLOR-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB CCCSc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408751011 VIWAIRCCKGFGJM-QMMBQJITSA-N 388.514 4.260 0 40 GIAB CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccc(O[C@@H]2CC2(F)F)cc1 528401601 XPKXWQXVPUQZSR-MRXNPFEDSA-N 384.386 4.073 0 40 GIAB CC(C)[C@@H]1N(C(=O)NCc2cccc(-c3ccccn3)c2)CC12CCOCC2 560834337 IDQUHXYQFYFANH-NRFANRHFSA-N 379.504 4.095 0 40 GIAB C[C@@H](NCc1cc(-c2ccccc2)on1)c1cc(F)ccc1N1CCC(O)CC1 585081606 ROKCYKDUDFHQTC-MRXNPFEDSA-N 395.478 4.293 0 40 GIAB C[C@@H]1CC[C@@H](C(=O)O)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 616579708 VFQIPWNLOUNKEF-PZPWOCDFSA-N 379.456 4.415 0 40 GIAB O=C(NCc1cccc(Cn2ccnc2)c1)N1CCCn2c(cc3ccccc32)C1 672714094 TUWJXXBUFDICFP-UHFFFAOYSA-N 399.498 4.002 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H]4CC(F)(F)[C@H]4C3)cccc2c1=O 1149760035 CHFFFQNEOZEWNN-QAPCUYQASA-N 395.405 4.496 0 40 GIAB Cc1ccc2oc(CNC(=O)c3c[nH]c4ncc(Br)cc34)cc2c1 1632980114 GSKSCNVEZHOONO-UHFFFAOYSA-N 384.233 4.310 0 40 GIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCCC3)ccc21 1848441838 QUGZUGCFMDCVCP-UHFFFAOYSA-N 399.579 4.450 0 40 GIAB Cc1ccc(OCC2(O)CCN(C[C@]3(O)CC[C@@H](C(C)(C)C)CC3)CC2)cc1 2037949774 CCIVWIMTFSQFMG-UHGJSFDGSA-N 389.580 4.168 0 40 GIAB Cc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1nccs1 876763 NHQYGQJNZIXTTD-QOCHGBHMSA-N 377.425 4.388 0 40 GIAB CCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 931553 KMCXTGMNUBOZQQ-UHFFFAOYSA-N 399.947 4.387 0 40 GIAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC 1015737 XYANKNPYPOOMBD-LFIBNONCSA-N 386.835 4.235 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 1093813 YVVJGXSIZUDFMH-SWLSCSKDSA-N 395.912 4.089 0 40 GIAB O=C(Nc1ccccc1)Nc1cccn(Cc2ccccc2Br)c1=O 1354123 WOBSRGCMXQSJBH-UHFFFAOYSA-N 398.260 4.303 0 40 GIAB Cc1ccc2cc(CN(C(=O)C(F)(F)F)C3CCCCC3)c(=O)[nH]c2c1C 1359413 AEZKTBODQWHDPM-UHFFFAOYSA-N 380.410 4.369 0 40 GIAB CCN(CC)CCOC(=O)Cc1ccc2c(=O)cc(-c3ccc(C)cc3)oc2c1 1582680 FPGADIJOIXZMCN-UHFFFAOYSA-N 393.483 4.196 0 40 GIAB O=C(NC1C2CC3CC(C2)CC1C3)c1cnn2c(C(F)F)cc(C3CC3)nc12 2775136 GUFYVHOTRIHNIK-UHFFFAOYSA-N 386.446 4.099 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)NCc1ccccc1Cl 3333821 ZVKIPAJVJCFPHI-UHFFFAOYSA-N 392.282 4.275 0 40 GIAB CCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O 3365190 CHYPDMGWYTXAGH-UHFFFAOYSA-N 379.460 4.238 0 40 GIAB Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3CCCC3)c3ccccc3n2)o1 3518551 FMGCILCPAYOZGO-OAHLLOKOSA-N 392.455 4.407 0 40 GIAB O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc2ccccc2c1 4166825 VWRWVIBBCNNFJW-UHFFFAOYSA-N 380.494 4.442 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 4517899 QLVSOYNBBRKXDV-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB Cc1ccc(Nc2nc(COC(=O)[C@@H]3COc4ccccc4O3)cs2)cc1 4835836 WYYNKVIJDYAJCM-SFHVURJKSA-N 382.441 4.078 0 40 GIAB COc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)cc1OC 5346109 GGSHSSPJRJDYHB-NSHDSACASA-N 380.473 4.148 0 40 GIAB COc1ccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1Cl 5347184 NYPMPGCEBQMEAW-UHFFFAOYSA-N 387.819 4.089 0 40 GIAB COc1ccccc1NN1C(=O)c2cccc3cc(Br)cc(c23)C1=O 5361927 FQLGWMXWABMDHU-UHFFFAOYSA-N 397.228 4.234 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1cccc(I)c1 5674135 CIOPFQQWXUEIAF-ZDUSSCGKSA-N 379.241 4.042 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1 7338227 QPYBNUOBVFTZNR-MRXNPFEDSA-N 395.434 4.034 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1C1CC1 7617419 AFHMMFAYUOHLRS-LLVKDONJSA-N 385.518 4.164 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccnn2C2CCCC2)no1 7736820 ZMIAQOJRSWXDIO-UHFFFAOYSA-N 383.477 4.234 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)CCc3ccc(-c4ccccc4)o3)cc2NC1=O 8015397 IEFROVPJQDNIIA-AWEZNQCLSA-N 376.412 4.237 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 8434383 XTFPDXSADIDFAB-NHCUHLMSSA-N 388.467 4.401 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC(C)C)cc1 9566794 DMSCCXBVTXEXLS-UHFFFAOYSA-N 398.488 4.128 0 40 GIAB O=c1c2ccsc2ncn1Cc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 9721891 XPFOEMYQZGRZLZ-NRFANRHFSA-N 394.427 4.253 0 40 GIAB COc1cccc(OC)c1C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 10542705 XXEKXVIZGMPLKM-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 10577849 XNTNHYVCTYVYHI-UHFFFAOYSA-N 383.473 4.166 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC1CC(C)(C)NC(C)(C)C1 10818378 FALYGCDCELZIHD-UHFFFAOYSA-N 375.513 4.297 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(Br)o2)c(OC)c1 11336947 KLBNYMVVYYHLIR-ZDUSSCGKSA-N 380.238 4.037 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)c3cccnc3)CC2)nc2ccc(F)cn12 12087477 UKJGHYNWGDBSPC-UHFFFAOYSA-N 395.482 4.099 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@@H]1c1ccncc1 12564170 DFVFESFEPBFXQA-OAHLLOKOSA-N 390.814 4.280 0 40 GIAB COC(=O)c1c(CN2C[C@H](C)O[C@@H](C)C2)nc2ccccc2c1-c1ccccc1 12765746 ZLZUQFBSDSVAFR-IRXDYDNUSA-N 390.483 4.298 0 40 GIAB CC(C)c1nnc(SCc2nc(-c3cccs3)no2)n1Cc1ccco1 12854019 FVTCUBMCGCYQOR-UHFFFAOYSA-N 387.490 4.447 0 40 GIAB COc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1Cc1ccccc1 12932375 IODQNAAYUYAUAR-QFIPXVFZSA-N 387.435 4.006 0 40 GIAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccnc2)cc1 13465200 RFUMGCSOJGCLQO-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1cc(C)c(OCCCn2cnc3ccccc3c2=O)c(Br)c1 14083969 WLYKOGPVKCMWQY-UHFFFAOYSA-N 387.277 4.245 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 15602315 HLSWIGSVGBSXEV-HXUWFJFHSA-N 395.503 4.038 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@H](c2cccnc2)c2cc(C)ccc2C)c1 15839867 CCDBSIULZBJMTP-JOCHJYFZSA-N 376.456 4.235 0 40 GIAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 16505591 DPQDVSKZLPQYQQ-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1ccc([C@H](CNC(=O)c2ccc(OC(C)C)cc2)N2CCCC2)cc1 17911463 RONNJROAXRRVPD-QFIPXVFZSA-N 382.504 4.049 0 40 GIAB biogenic COc1ccc(-c2nc(C(=O)Nc3nc4c(s3)CCC4)cs2)cc1OC 18949113 YTRWDONYKVEBTE-UHFFFAOYSA-N 387.486 4.025 0 40 GIAB Cn1ccnc1-c1nc(NCC2CCOCC2)ncc1-c1cccc(Cl)c1 19291632 JKRZYSCMODWJNU-UHFFFAOYSA-N 383.883 4.036 0 40 GIAB CCOc1cc2c(cc1CN[C@@H](Cc1ccsc1)c1nccs1)OCO2 19532541 NNZGVOSMDNQDQA-HNNXBMFYSA-N 388.514 4.406 0 40 GIAB COc1ccccc1CNc1n[nH]c2nc([C@@H]3CCCN(CC(C)C)C3)ccc12 19742733 MJANREYDKZXCGW-GOSISDBHSA-N 393.535 4.414 0 40 GIAB O=C(c1cnc(-c2ccccc2)[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1 19937273 SNAJZBGYHXKRJZ-UHFFFAOYSA-N 395.462 4.280 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1 20044887 GKKOVRIXYLMJFL-OAHLLOKOSA-N 389.517 4.288 0 40 GIAB CCc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611470 ARCNWZJQUSLUMS-UHFFFAOYSA-N 389.293 4.100 0 40 GIAB COC[C@H](C)NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 21285236 SYXLJFOMWGWKFP-NSHDSACASA-N 393.559 4.110 0 40 GIAB O=C(NC1CC1)c1ccc(CN(C(=O)c2cc3cc(F)ccc3[nH]2)C2CC2)cc1 26113838 KAILPAVAANFDLC-UHFFFAOYSA-N 391.446 4.004 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)c1nc2ccccc2s1 26966101 ZLYARYKBMHBOAV-SFHVURJKSA-N 377.469 4.223 0 40 GIAB O=c1nc2n(c3ccccc13)[C@@H](CSc1nc3ccccc3s1)CS2 27586428 UXFCQXYAEBLTMS-LLVKDONJSA-N 383.523 4.445 0 40 GIAB Cc1cc(C)n2ncc(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)c2n1 30391429 QKVHXLMXWDRRMH-UHFFFAOYSA-N 390.418 4.317 0 40 GIAB C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 32863167 KQNSUOYOXIWNPH-OAHLLOKOSA-N 377.410 4.298 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1nc(-c2ccc3c(c2)CCO3)cs1 32869022 VMWZTHTWOAHGPK-UHFFFAOYSA-N 394.452 4.045 0 40 GIAB O=C1c2ccccc2N[C@@H](c2c[nH]nc2-c2cccs2)N1Cc1ccco1 32869781 NMXJLNFJPKXXLT-LJQANCHMSA-N 376.441 4.498 0 40 GIAB CCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1 35648444 WXBPHVRHBYPNJB-NWNNTGRJSA-N 399.493 4.112 0 40 GIAB O=C(NC[C@H]1CCCO1)c1ccc(CSc2nc3ccccc3s2)cc1 36330124 XVNKKBBXCLMVIW-MRXNPFEDSA-N 384.526 4.497 0 40 GIAB CSc1ccc(CN(C)C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1 36874535 FKGKDNKMHACTMV-NRFANRHFSA-N 380.513 4.331 0 40 GIAB COc1ccc(C(=O)NCc2ccccc2COCc2ccccc2)c(OC)c1 40094750 CQPJQUNTJDYQCE-UHFFFAOYSA-N 391.467 4.351 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1OC 40309803 UYSWECJKELNYII-OAHLLOKOSA-N 392.411 4.316 0 40 GIAB biogenic CCc1cccc(C)c1NC(=O)COc1cc(C)nc(N2CCCCCC2)n1 44170035 CINDVBNJKAVTMX-UHFFFAOYSA-N 382.508 4.054 0 40 GIAB COC(=O)c1c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)sc(C)c1C 57315486 CWLVUYJERTXOHU-NSHDSACASA-N 380.897 4.094 0 40 GIAB COc1ccccc1N1CCN([C@H](C)c2nnc(-c3cccc(Cl)c3)o2)CC1 58018542 BDYRCKMYKSDZAP-OAHLLOKOSA-N 398.894 4.282 0 40 GIAB C[C@@H]1CN(c2ccc(NC(=O)CCC(=O)c3ccccc3)cc2F)C[C@@H](C)O1 58157545 VWSQEYVKSGQVEP-HZPDHXFCSA-N 384.451 4.041 0 40 GIAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccn2)cc1 65950160 BOGATZYYLLKFJC-HTAPYJJXSA-N 387.483 4.028 0 40 GIAB Nc1ncc(-c2ccccc2F)c([C@H]2CCCCN2C(=O)Cc2ccccc2)n1 72376889 NRNYUZAHFNVIML-HXUWFJFHSA-N 390.462 4.161 0 40 GIAB CSc1nc(Cl)ccc1C(=O)NCc1ccc(N2CCC(C)CC2)nc1 79054632 IZTMQOQUAUXAIQ-UHFFFAOYSA-N 390.940 4.018 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 85340549 KXGVEGMKQFWNSR-ZMCQOIFTSA-N 392.580 4.478 0 40 GIAB biogenic,in-vitro O=C(/C=C/c1ccc(OCc2ccccn2)cc1)O[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 89883770 MVKMEBWYSLXFIT-NOJXGMQYSA-N 391.467 4.175 0 40 GIAB O=C(Nc1cccc2c1CN(c1ccccn1)C2)c1cc(Cl)c2c(c1)OCO2 89883842 XOAIWBHTOYBKTF-UHFFFAOYSA-N 393.830 4.236 0 40 GIAB CN(c1cccnn1)C1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 95394820 MLLSMVPEKJPCKQ-UHFFFAOYSA-N 396.498 4.192 0 40 GIAB CSCc1ccnc(NC(=O)c2ccc(C(=O)N(C)c3ccccc3)cc2)c1 95975533 CDBZCZVODVTFSV-UHFFFAOYSA-N 391.496 4.474 0 40 GIAB O=C(NC1CCCCC1)c1ccnn1-c1ccc2ccc(-c3cccnc3)cn12 96155255 RBJYBCTYKNCKMW-UHFFFAOYSA-N 385.471 4.250 0 40 GIAB COc1cccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2)C3)c1 100426338 DGKRVEUFONFCKQ-PMACEKPBSA-N 393.487 4.043 0 40 GIAB COc1ccc(CCn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2N)cc1OC 102420401 ZMUMSONRSNZRMB-UHFFFAOYSA-N 390.487 4.490 0 40 GIAB O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCN(c2cnccn2)CC1 121320251 NXBHBZZQWYMSPF-UHFFFAOYSA-N 399.907 4.109 0 40 GIAB COC(=O)c1cn(C(=O)C2CCN(Cc3ccccc3C)CC2)c2ccccc12 222624712 XTBGOGDYNKQSNJ-UHFFFAOYSA-N 390.483 4.289 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1ccccc1Cl 222638263 LLPKWNMGZHNPBF-UHFFFAOYSA-N 391.920 4.093 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3Cc3cccnc3)N21 222684824 MGGQBKSGUYMUQF-JRGCBEDISA-N 389.528 4.306 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2 222692795 IBWYLIMAPMSDDE-JKSUJKDBSA-N 383.488 4.400 0 40 GIAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922498 GZOGJYSGQQVWQK-IBGZPJMESA-N 398.522 4.482 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222956362 BXNKEABPDODKJU-FQEVSTJZSA-N 386.923 4.463 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223103450 QPIQBJDABYFYJV-NRFANRHFSA-N 396.531 4.051 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1C 223492479 VNPCHWWKZFTHMK-RTWAWAEBSA-N 391.544 4.088 0 40 GIAB Cc1cccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 224536262 FYKPPGWXVQOEJI-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB Cc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1N1CCCC1=O 224718125 NDJYSVXHIXHMDL-UHFFFAOYSA-N 378.472 4.018 0 40 GIAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C 225047995 QHELBFSAWDZOTL-CYBMUJFWSA-N 378.453 4.159 0 40 GIAB COc1cc2c(cc1OC)-n1cccc1[C@H](c1ccc(NC(C)=O)cc1)CC2=O 225381210 RRVLFYDVSNMOPH-KRWDZBQOSA-N 390.439 4.171 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccccc1 225712784 UPZPBAGBCCLYFW-MRXNPFEDSA-N 390.530 4.074 0 40 GIAB CN(C)Cc1cccc(-c2cccnc2C(=O)NCc2cccc(Cl)c2)c1 257252848 JWHZOFATROEVAX-UHFFFAOYSA-N 379.891 4.394 0 40 GIAB COc1cc(NC(=O)C(Cl)(Cl)Cl)ccc1NC(=O)c1cccs1 408621140 JVUDZSHYBRJOBJ-UHFFFAOYSA-N 393.679 4.318 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Nc3ccc(F)cc3)cc1)C2=O 408722455 UKTFIIOJEOOFQV-FDDCHVKYSA-N 394.446 4.394 0 40 GIAB COc1cc(/C=C\C(N)=O)cc(Br)c1OCc1ccccc1Cl 409416248 RBQYMMMKLRWLAI-SREVYHEPSA-N 396.668 4.189 0 40 GIAB O=C(c1ccncn1)N1C[C@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 562629464 CFWUMCXZRIDNBQ-QGZVFWFLSA-N 391.393 4.022 0 40 GIAB O=C(C[C@H]1CCCS(=O)(=O)C1)Nc1cccc(-c2cccc(Cl)c2)c1 570259962 JSECQAGXAFUEBS-CQSZACIVSA-N 377.893 4.160 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@@H]2CCO[C@@H](c3ccnn3C)C2)cc1Cl 572695440 IYIQGRNZOMKDDZ-BDJLRTHQSA-N 383.279 4.077 0 40 GIAB C[C@H]1CN(C(=O)NCc2ccccc2COCc2ccccc2)CC[C@@H](C)O1 660341690 CXAJHQAZRSQEIT-MOPGFXCFSA-N 382.504 4.112 0 40 GIAB COCc1ccc(NC(=O)N2CCCC[C@@H]2c2cc[nH]n2)cc1C(F)(F)F 667777051 MINUDRYRPSDJIS-MRXNPFEDSA-N 382.386 4.334 0 40 GIAB c1ccc(CSCc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 1501039892 IKXKVBBMOVIBJL-UHFFFAOYSA-N 382.470 4.015 0 40 GIAB COc1c(F)c(F)cc(C(=O)N[C@H](c2cccs2)C2CCOCC2)c1F 1565523781 VUOQCJPNMGCEHY-INIZCTEOSA-N 385.407 4.072 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2cc(C3CC3)on2)CN1c1ccc(F)cc1 1615124562 YAGXGIWGPDWHIC-JOCHJYFZSA-N 383.467 4.355 0 40 GIAB CC(C)N1CCC(N2[C@H](c3ccccc3)C[C@]3(C)NC(=O)CCCC[C@H]23)CC1 1615153935 CAJLGPTWKVAICU-FIXSFTCYSA-N 383.580 4.124 0 40 GIAB Cc1ccc(C(C)(C)C)cc1SCCOc1ccc(S(N)(=O)=O)cc1 1656027961 FFRADVFYXNZWGI-UHFFFAOYSA-N 379.547 4.111 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@H](C)C2 729900 PEWGQHWFXAFJDV-NSHDSACASA-N 393.892 4.330 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)cc1 786345 ZQVLGOHYAIFHDM-UHFFFAOYSA-N 380.517 4.182 0 40 GIAB O=C1[C@@H](Oc2ccccc2)[C@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 816245 WQILJZCNZMJOEZ-PMACEKPBSA-N 379.437 4.008 0 40 GIAB CCOc1ccccc1N[C@@H](NC(=O)c1ccco1)C(=O)c1ccc(C)cc1 858369 IEEZEBSQCOAKEE-NRFANRHFSA-N 378.428 4.038 0 40 GIAB O=C(COc1ccc(C(=O)NCc2ccccc2)cc1)Nc1cccc(Cl)c1 935787 GCUPKAWKCQUZDY-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB Nc1nc(-c2ccccc2)c(-c2ccccc2)nc1C(=O)NCc1ccccc1 1600322 HOFTVZFBFUBGST-UHFFFAOYSA-N 380.451 4.323 0 40 GIAB CCCCCOC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 1973046 ONCZXVWXWZIAJO-NWDGAFQWSA-N 394.562 4.323 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)no1 2661658 OGIWQHRSXLWERT-UHFFFAOYSA-N 383.448 4.081 0 40 GIAB O=C(CSc1ccc(Cl)c(Cl)c1Cl)OCC(=O)N1CCCCC1 3239700 INTSLXJDQLXQRE-UHFFFAOYSA-N 396.723 4.295 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 3254631 FTMLLTBRMSJOKS-HOTGVXAUSA-N 380.488 4.060 0 40 GIAB CCC[C@@H](CNC(=O)CSc1cccc[n+]1[O-])c1ccc(Cl)cc1Cl 3348342 XZQLBQAAAPLGLQ-ZDUSSCGKSA-N 399.343 4.419 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)cc1OC 4120613 YJNIYCYWMSJNGA-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccco1 4386806 VAJQMWQDFSBSHD-UHFFFAOYSA-N 397.837 4.443 0 40 GIAB CC[C@]1(c2ccccc2)NC(=O)N(Cc2csc(-c3ccccc3)n2)C1=O 4477186 DZOMSVDAIIVTJD-OAQYLSRUSA-N 377.469 4.167 0 40 GIAB O=C(NCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 4719391 UHTLAJYAPOWNPA-UHFFFAOYSA-N 398.591 4.042 0 40 GIAB COc1ccccc1C(=O)NCCc1nc2ccccc2n1Cc1ccccc1C 4764589 MEGRIHLSDWSJQJ-UHFFFAOYSA-N 399.494 4.374 0 40 GIAB CCc1ccc(NC(=S)N2[C@H]3CCC[C@@H]2CC(NC(=O)C(C)(C)C)C3)cc1 4857388 XWUUXNSSNVGYEJ-YQQQUEKLSA-N 387.593 4.494 0 40 GIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 4889081 HQCAZEOSSBVLQO-ZLNRFVROSA-N 398.462 4.300 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)c1ccc2c(c1)OCCO2 5048406 UVFOFDPMECKPQP-UHFFFAOYSA-N 383.625 4.135 0 40 GIAB Cc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)s1 5110960 MHGSPXPNDOMELR-UHFFFAOYSA-N 386.498 4.360 0 40 GIAB COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)cc1OC 5346339 SKMKLSZGEIVNDO-LBPRGKRZSA-N 394.500 4.072 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccc(OC)c1 5500885 SEMAVMXNGGWKAP-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB CCCCc1ccc(NC(=O)CSc2nnnn2-c2cccc(C)c2)cc1 6559075 BFFRELZISDZZEO-UHFFFAOYSA-N 381.505 4.044 0 40 GIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1C 6602783 FHMYVUGKWVIRMB-KSSFIOAISA-N 396.516 4.058 0 40 GIAB CCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1ccc(F)cc1 7393743 GDHAHUZMYFJHRO-UHFFFAOYSA-N 384.480 4.075 0 40 GIAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(Cl)c1 7474506 UTMMGVVEMGAQKH-UHFFFAOYSA-N 378.875 4.140 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)CC1 7504837 CQZDIRUCBPTHKB-GOSISDBHSA-N 396.531 4.109 0 40 GIAB COc1ccc(CCNC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC 7525793 ZXEFSAYMHYJOPW-INIZCTEOSA-N 385.504 4.128 0 40 GIAB O=C(COc1ccc2ccccc2c1)N(Cc1cccs1)C[C@@H]1CCCO1 8062686 JYOMPHULIBPQOV-FQEVSTJZSA-N 381.497 4.488 0 40 GIAB Nn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccccc1Cl 8391413 WVHQCHRTLDZGNZ-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB CCOc1ncccc1C(=O)N(Cc1cccs1)Cc1ccccc1OC 8754149 IMJMQYMWADQLGU-UHFFFAOYSA-N 382.485 4.393 0 40 GIAB Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)OCc2ccco2)c1=O 8844337 HLPUMKKDEJFWJI-UHFFFAOYSA-N 386.407 4.064 0 40 GIAB COc1ccccc1CNC(=O)C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 9304682 BSRXRHNEIRYVFP-UHFFFAOYSA-N 399.450 4.098 0 40 GIAB Cc1cccc(NC(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1 9625471 VQUUBCGAYDDJRG-UHFFFAOYSA-N 398.463 4.094 0 40 GIAB CCc1ccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCOCC3)n2)cc1 9708949 LYWFHBHGCSSGPX-UHFFFAOYSA-N 390.491 4.066 0 40 GIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1ccccc1F 9862585 XBRCLZSRHNLGCZ-UHFFFAOYSA-N 388.442 4.102 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)c(C)c1 9925982 XLISUFCHKWNULP-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB CC(=O)N(c1nc(CSc2nc(C3CC3)n[nH]2)cs1)c1ccccc1F 11473694 GCAFVGYFERUHRI-UHFFFAOYSA-N 389.481 4.255 0 40 GIAB Cc1cc(C)c(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1 11566429 OGPBZGBPPBDOCP-UHFFFAOYSA-N 386.561 4.048 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccccc1C 11960516 SROQHVSSCXRJHO-BQYQJAHWSA-N 377.234 4.443 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@@H](C)Oc3ccccc3Cl)n2)cc1 12111413 HAACKQSHXJCGQY-LLVKDONJSA-N 389.864 4.273 0 40 GIAB Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc3ccccc3n2)n1 12251396 ZLKUKUVSSUJFOQ-UHFFFAOYSA-N 398.875 4.183 0 40 GIAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)C(C)C)cc1 12321221 LANCTTXNCYTTMU-UHFFFAOYSA-N 392.521 4.122 0 40 GIAB COc1ccc(F)cc1C1=NN(C(=O)C(C)C)[C@H](c2ccc3nccnc3c2)C1 12322300 NOWKGEYNAPAQSI-FQEVSTJZSA-N 392.434 4.111 0 40 GIAB O=C1CCCN1C[C@@H]1CCCN(CC2(c3ccc(Cl)cc3Cl)CC2)C1 12364533 VMKSBSDSFDTNRG-OAHLLOKOSA-N 381.347 4.359 0 40 GIAB CC[C@H](C)c1ccc(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 12424838 JIBQLMRLOLKJFA-VBKZILBWSA-N 397.496 4.429 0 40 GIAB C[C@H](Nc1ccc(Br)cc1)c1nc(N)nc(Nc2ccccc2)n1 12517538 BYXDBKGYESTUPY-NSHDSACASA-N 385.269 4.133 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCc2ccccc21 12550744 KSVZFAIFVNXDOI-UHFFFAOYSA-N 383.451 4.205 0 40 GIAB CCN(Cc1ccncc1)C(=S)NC(=O)c1sc2ccccc2c1Cl 12659103 SVWNXFFNKAHCJH-UHFFFAOYSA-N 389.933 4.487 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)COC(=O)CCOc2cc(C)ccc2C)cc1 12795926 GYOBUMPMYGFQLH-UHFFFAOYSA-N 397.471 4.237 0 40 GIAB COc1ccc(-c2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)on2)cc1OC 12849072 CJMPAYWAOPCMFQ-UHFFFAOYSA-N 396.487 4.305 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N1CCc2sccc2C1 12907923 LXJNWZKHEIOKKQ-UHFFFAOYSA-N 386.698 4.128 0 40 GIAB COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(C)c(F)c2)CC1 13324450 VOZIRLVIOAAPME-UHFFFAOYSA-N 391.874 4.146 0 40 GIAB COc1ccccc1NC(=S)N1CCC[C@@H](c2nc3ccc(C)cc3[nH]2)C1 13556087 DMCYWNSJWQCUFB-OAHLLOKOSA-N 380.517 4.456 0 40 GIAB CCOC(=O)c1ccc(NN2C(=O)c3ccccc3N[C@H]2c2ccccc2)cc1 13914060 RTHDWJYEEYHUIB-OAQYLSRUSA-N 387.439 4.457 0 40 GIAB CCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1CC 13992540 UNJLCEZUWVOKCB-UHFFFAOYSA-N 392.834 4.263 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1OC(F)F 14707626 MYZJMKIXSOCYIU-UHFFFAOYSA-N 382.794 4.030 0 40 GIAB CC[C@H](C(=O)N1CCC[C@@](O)(c2ccc(F)cc2)CC1)n1cnc2ccccc21 19499399 JHWBLXJADVTUNO-OFNKIYASSA-N 395.478 4.027 0 40 GIAB Cc1ccc([C@]2(O)CCN(C(=O)c3cc(-c4ccccc4Cl)no3)C2)cc1 19716803 VZFGSUQPQQGICY-NRFANRHFSA-N 382.847 4.037 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(OC(C)C)c1 20141621 RUEJHZYGCBWGCO-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 20492181 MGKAPEVPYAJTIH-FQEVSTJZSA-N 394.496 4.369 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1sc(N(C)c2ccccc2)nc1C 22245355 COIYDHOAOJTMEI-UHFFFAOYSA-N 381.457 4.258 0 40 GIAB C[C@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22460318 YLTYJVFHPDGBNI-GHTZIAJQSA-N 399.604 4.158 0 40 GIAB COc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1 22498462 YKGPTIQFFPWPRB-UHFFFAOYSA-N 391.452 4.017 0 40 GIAB Cc1c(C(=O)N(C)Cc2ccccc2N2CCCC2)[nH]c2c1C(=O)CC(C)(C)C2 24190928 FAIGAECZZQQFSR-UHFFFAOYSA-N 393.531 4.351 0 40 GIAB O=c1c2ccccc2cnn1CN1CCCC[C@@H]1c1nc2ccccc2s1 24527699 VITZACVDCPEMOP-GOSISDBHSA-N 376.485 4.191 0 40 GIAB CC[C@H](Sc1nc2ncc(Br)cc2[nH]1)C(=O)Nc1ccccc1 24716140 DABRJLLKYOJGJM-ZDUSSCGKSA-N 391.294 4.230 0 40 GIAB O=C(Nc1cccc(OCc2ccccn2)c1)c1cc(Cl)c2c(c1)OCCO2 26246489 ICAKWPZOSRGBKR-UHFFFAOYSA-N 396.830 4.338 0 40 GIAB CCCOc1ccc(Cc2c(O)nc(SCc3ccccc3)[nH]c2=O)cc1 27532660 OFWGOCKSZXPFSC-UHFFFAOYSA-N 382.485 4.147 0 40 GIAB O=C(N[C@H]1CCCc2ccccc21)c1ccn(COc2ccccc2Cl)n1 27972547 IKVVLXQXWMBHMD-SFHVURJKSA-N 381.863 4.380 0 40 GIAB COc1ccc(CN(C)C(=O)/C(=C/c2ccco2)c2ccccc2)cc1OC 30755244 WRDHUQOBJGYLOJ-HMMYKYKNSA-N 377.440 4.496 0 40 GIAB CN1CCN(C(=O)C[C@](C)(c2cccc(C(F)(F)F)c2)c2cccs2)CC1 31808782 XFROIOJZXKIHLR-LJQANCHMSA-N 396.478 4.237 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc2cccc(Br)c2o1 32625726 OVVKUZSIGZZGLG-UHFFFAOYSA-N 384.233 4.344 0 40 GIAB CCCOc1ccc(NC(=O)c2cc(C)nc(SC)n2)cc1OCCC 32931373 MPKHMAXRLCODTC-UHFFFAOYSA-N 375.494 4.337 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)cc(OC)c1OC 36360462 SRIICODMMRSVLI-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NC[C@H](c1ccccc1)N1CCCC1 36659883 KZDJMTWVLRAXDJ-HXUWFJFHSA-N 375.472 4.217 0 40 GIAB CC(C)(C)c1ccc(C(=O)N2C(=O)[C@@H]3CCCCN3C(=O)c3ccccc32)cc1 40386356 VUZOUIHFTASTTN-FQEVSTJZSA-N 390.483 4.166 0 40 GIAB O=C(NCc1nc2ccccc2[nH]1)N1CCC(c2nc3ccccc3s2)CC1 43031179 CDAUMKPJAHJBIQ-UHFFFAOYSA-N 391.500 4.262 0 40 GIAB COc1ccc(CCCNC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 44907121 AYNSPXOWLAZVNJ-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB CN(Cc1nnc2n1CCCCC2)c1ncnc2sc(-c3ccccc3)cc12 48274742 OENSZJIWWUBYBB-UHFFFAOYSA-N 390.516 4.313 0 40 GIAB c1nc(N2CCC[C@@H]2c2nnc3n2CCCCC3)c2c3c(sc2n1)CCCC3 48355316 VJQSABVIZXAZHZ-OAHLLOKOSA-N 394.548 4.230 0 40 GIAB CC(C)Sc1ccc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc1 48356219 FUOJOGOFFIZAGY-UHFFFAOYSA-N 382.529 4.353 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)[C@H](C)Sc2nncs2)cc1 55068819 VLWMBPAANVAVAG-BBRMVZONSA-N 377.535 4.171 0 40 GIAB O=S(=O)(N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)c1cccs1 60925567 ZNVXKVLTIIXKDH-KRWDZBQOSA-N 379.453 4.289 0 40 GIAB C[C@H](Oc1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cn1)c1ccccc1 65610906 WRFDJPLVMNCOEC-KRWDZBQOSA-N 388.471 4.469 0 40 GIAB CC(=O)Nc1cc(NC(=O)N2CCCCC[C@H]2c2ccncc2)c(F)cc1F 66981598 DRBPEJOXLKFPPJ-IBGZPJMESA-N 388.418 4.467 0 40 GIAB Clc1ccccc1N1CCN(c2nccn3nc(-c4cccs4)cc23)CC1 67285262 MNNYBDPVECRDMB-UHFFFAOYSA-N 395.919 4.438 0 40 GIAB COc1ccc(N(C)C(=O)c2csc(-c3ccc(OC(C)C)cc3)n2)cn1 72056348 RDHIUCBOJHTEBS-UHFFFAOYSA-N 383.473 4.278 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cnc(N3CCCCC3)cc2C)cc1 72219230 IUIGOTRLYZFVIT-NRFANRHFSA-N 399.560 4.215 0 40 GIAB CCc1nc2cccnc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1 72366018 BOQLKRFBHJQHFN-OAHLLOKOSA-N 393.878 4.216 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1 77171598 PZSYBTJTAWZOOR-KRWDZBQOSA-N 382.357 4.128 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCc1ccc([C@@H](O)c2cccs2)s1 90613609 QKNGPEMVDMAMOH-KRWDZBQOSA-N 393.917 4.483 0 40 GIAB COc1ccnc2c(NC(=O)c3[nH]nc(C(C)C)c3Br)cccc12 95453590 NEPQSSKFBSIYSG-UHFFFAOYSA-N 389.253 4.105 0 40 GIAB O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113926 SEVXFPQIHIGLBB-HNNXBMFYSA-N 385.375 4.002 0 40 GIAB biogenic O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3O[C@@H](c3ccncc3)N12 96306160 IWMAOMORTPVOPT-PMOQBDJRSA-N 397.434 4.055 0 40 GIAB Cc1ccc2nc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)sc2c1 96347278 NJCORODBVBKHBM-UHFFFAOYSA-N 392.465 4.080 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCN2C3=O)cc1Cl 97944054 KJXZMBJEDKXPRX-IBGZPJMESA-N 383.879 4.303 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccccn3)c3ccccc3C2=O)cc1 101767869 XIVAQVPWAFQWES-HKWRFOASSA-N 385.423 4.120 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2ccccc2F)C[C@H](c2ccccc2O)C1 102599432 UUWAJXAXECHIRE-YUNKPMOVSA-N 376.391 4.188 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 102669081 QVAUKCUMVMASPE-YJYMSZOUSA-N 378.457 4.413 0 40 GIAB O=C1OCCN1Cc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 103641323 FIHBTUOZJCYMLA-AJHHTPGJSA-N 388.895 4.155 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1C 136533580 RMYGEBLQNXZYSY-CALCHBBNSA-N 376.456 4.235 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1 216030467 WBULJBDKNCDBFN-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(NCCSCc1ccccc1Cl)c1cccc(N2CCCC2=O)c1 219208299 TVLVMBGRXQBWTC-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 222529396 POMWEERIZXUKJG-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CCCCc1ccc(NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 222554092 AJURGKZOXDHSKO-UHFFFAOYSA-N 386.517 4.212 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223755372 ONJDPFODWSRQQP-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB CCCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(C)c1C 223840811 MUGQVKLDWWOFCE-UHFFFAOYSA-N 391.533 4.012 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3=CCCCC3)c2)cc1 224074903 PMWRNRXTECOXNW-UHFFFAOYSA-N 384.501 4.026 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(OC)cc1 224456709 CKHSYWHCBQGZPH-OAQYLSRUSA-N 379.456 4.201 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 224630085 HDBDDWLPNUTTLX-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1 225595025 WKBGWQXGHZQPRA-OAHLLOKOSA-N 397.357 4.299 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCCCCC1 225711135 AEBFAIPIMKZVMV-UHFFFAOYSA-N 376.541 4.475 0 40 GIAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccco2)n1 225913706 BEPOBUQPDPSTIS-UHFFFAOYSA-N 394.378 4.367 0 40 GIAB CC1(C)[C@H](NC(=O)c2cncc(O)c2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257264475 LUNODYKGKJDQBG-RWBIRNLKSA-N 392.499 4.100 0 40 GIAB c1cc(-c2ccc3nc([C@H]4CCCN(Cc5ccsc5)C4)nn3c2)ccn1 306138227 RSSGXEVUMGLWGY-IBGZPJMESA-N 375.501 4.232 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)NCc3ccc(C)cc3)sc2n1 408620925 MWLUHJBTINWADG-UHFFFAOYSA-N 398.557 4.252 0 40 GIAB CCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702284 APPVDEHNRJXOOQ-HXUWFJFHSA-N 388.920 4.254 0 40 GIAB CCc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409122564 ZPSBDLRYWUFLPE-LJQANCHMSA-N 377.440 4.315 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CC[C@@H](Oc3ccncc3Cl)C2)cc1 575610326 JKPDZMKFTCZWIL-MRXNPFEDSA-N 390.936 4.458 0 40 GIAB Cc1ccnc(-c2ccc(NC(=O)N[C@@H](C[C@@H]3CCCO3)C(F)(F)F)cc2)n1 653985331 CNIUSODRDVTPFM-HOTGVXAUSA-N 394.397 4.074 0 40 GIAB CN1C(=O)N[C@](C)(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O 1584885770 JRWZVQRPWWPDKB-XMMPIXPASA-N 399.450 4.003 0 40 GIAB CCOc1cccc2cc(-c3nnc(Nc4ccc(OC)cc4)s3)c(=O)oc12 856299 WPMXQIQSBOBYSA-UHFFFAOYSA-N 395.440 4.462 0 40 GIAB COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccc(C)cc2)n1C 898513 JHPVFCZLMIXTIE-UHFFFAOYSA-N 387.892 4.428 0 40 GIAB COc1ccc(NC(=S)Nc2ccc(I)cc2)cc1 1045010 PPKTWSCBAHHAHE-UHFFFAOYSA-N 384.242 4.109 0 40 GIAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1 2293999 NSEMRAHVYBQEKT-UHFFFAOYSA-N 379.423 4.408 0 40 GIAB O=C(Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)CC2=O)c1cccc(Cl)c1 2416366 YFGWKYSECXMQHX-AWEZNQCLSA-N 395.821 4.434 0 40 GIAB Cc1ccc2nc(NCC(=O)NCc3ccccc3)nc(-c3ccccc3)c2c1 2438374 JYSRKFFJTJUAGA-UHFFFAOYSA-N 382.467 4.334 0 40 GIAB COc1ccccc1CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 3174209 OFJCMXIQNGDAGQ-UHFFFAOYSA-N 393.814 4.188 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl 3269157 CQZBRCYLAAYRAE-SKDRFNHKSA-N 378.683 4.499 0 40 GIAB Cc1ccccc1Cn1cc(SCC(=O)NC[C@@H]2CCCO2)c2ccccc21 4060735 RPWTXFNFUICYOL-IBGZPJMESA-N 394.540 4.385 0 40 GIAB C[C@H]1CCc2sc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1 4071961 QRGQCDOQMUYJEH-VIFPVBQESA-N 382.407 4.243 0 40 GIAB C[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1F 4460534 OGQIYYOOELFCSQ-JTQLQIEISA-N 383.828 4.074 0 40 GIAB Cc1cc2c(cc(C(=O)O[C@@H](C(=O)NC3CCCC3)c3ccccc3F)n2C)o1 4967236 HALCCFKKPVJCLR-HXUWFJFHSA-N 398.434 4.176 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2F)N1c1ccccn1 5246535 RVJRBCXSTVFAJG-IBGZPJMESA-N 390.345 4.216 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 5634688 QRKPCFFEJYUESH-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C/c3ccc(OC)cc3OC)C2=O)cc1 5967550 WEOWJZSMUNHXLY-WOJGMQOQSA-N 385.441 4.343 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)Cc3ccc4c(c3)OCCO4)n2)c1 6237546 GBJWYIHYVKYSPG-UHFFFAOYSA-N 380.469 4.379 0 40 GIAB Cc1c(CC(=O)Nc2nccs2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 6764474 GWIAKGWWWYMTBJ-UHFFFAOYSA-N 394.452 4.364 0 40 GIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(C)c1 6913951 PYSCYJXVAHENJY-UHFFFAOYSA-N 387.482 4.311 0 40 GIAB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1O 6954397 YMTIWJXOHHREDZ-HNPUNDFXSA-N 398.484 4.423 0 40 GIAB Cc1noc(C)c1CCC(=O)N(C1=N[C@H](C)CS1)c1ccc(Cl)cc1 7719005 HIWVRAIHWKVYFG-LLVKDONJSA-N 377.897 4.402 0 40 GIAB Cc1nn2c(nc(N3CCN(c4ccccc4)CC3)c3ccccc32)c1Cl 7777834 RYSGLDBAFSIKLL-UHFFFAOYSA-N 377.879 4.171 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCCSCc1cccc(Cl)c1 8041019 XWFLVMYDPFMLBG-CQSZACIVSA-N 379.909 4.166 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 8058196 LFQHARBHAUNADB-UHFFFAOYSA-N 385.407 4.067 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 8088994 JVIRLNNDMSFGIU-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc(Cl)c1OC 8264916 QFADFFIHWBTYBR-UHFFFAOYSA-N 376.865 4.239 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2ccccc2COc2ccccc2)c1 8389723 PCCXKEBFDYYBFW-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB COc1ccc([C@@H](C)NC(=O)NCc2ccc(C)cc2)cc1Br 8392758 RFPALKGDOGOXQK-CYBMUJFWSA-N 377.282 4.327 0 40 GIAB COc1ccc(OCc2nn3c(CSc4ccccc4)nnc3s2)cc1 8393240 YASNCECGMCSDIO-UHFFFAOYSA-N 384.486 4.066 0 40 GIAB Cc1ccc(OCc2nn3c(COc4ccc(F)cc4)nnc3s2)cc1C 8393426 FSKSKEPYSPGILE-UHFFFAOYSA-N 384.436 4.100 0 40 GIAB CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1 8562197 XJZUZBKNMDFXKB-UHFFFAOYSA-N 383.625 4.498 0 40 GIAB COc1ccc(CNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)cc1 8770551 QVGWBBFYRLKILD-UHFFFAOYSA-N 396.472 4.034 0 40 GIAB CCCCN(C)C(=O)c1sc2nc(-c3ccc(OC)cc3)nc(C)c2c1N 9184513 OTJFTMKPSGSTNB-UHFFFAOYSA-N 384.505 4.130 0 40 GIAB Cc1cc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)no1 9378847 QUUIURVNSCNUER-UHFFFAOYSA-N 375.885 4.110 0 40 GIAB CC(=O)NC(=O)c1cc2ccccc2o/c1=N\c1ccc(Cl)c(Cl)c1 9434685 RSDNVKFLSMKAIX-PYCFMQQDSA-N 375.211 4.248 0 40 GIAB COc1ccc(C)cc1NC(=O)CN1CCC(c2c[nH]c3ccccc23)CC1 10139650 XXVOZKOHCQYLOF-UHFFFAOYSA-N 377.488 4.303 0 40 GIAB O=C(Nc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1)c1ccco1 12560817 JZRXNKAZPNVSBE-UHFFFAOYSA-N 396.468 4.212 0 40 GIAB CC(C)c1ccc(CN(C)CCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 12734641 SUWSZEDYQBQQGG-UHFFFAOYSA-N 393.531 4.163 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1cc(Cl)ccc1Cl 12921596 KSPVOZNNLBILAE-UHFFFAOYSA-N 390.270 4.217 0 40 GIAB Cc1[nH]cc(Br)c(=O)c1Oc1ncc(C(F)(F)F)cc1Cl 13597559 BYRCLPLWJDQQTH-UHFFFAOYSA-N 383.551 4.305 0 40 GIAB Cc1nc(N(C)Cc2cnn(Cc3ccccc3)c2)c2c3c(sc2n1)CCC3 15143572 YIEHOOAQHKRHNO-UHFFFAOYSA-N 389.528 4.370 0 40 GIAB CNC1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@@H](C)O3)Cc1ccccc1O2 19498212 GIRFKBVNBPRRRG-KJIJUEMSSA-N 392.543 4.305 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 20049266 NKUPTZHXQDGSCD-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nnc(C(C)C)s3)c12 22140449 DKYOOVQFYVHWGB-UHFFFAOYSA-N 379.445 4.425 0 40 GIAB c1ccc(CN2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1 23162486 ZFVDZKUMBSSVFM-UHFFFAOYSA-N 388.540 4.381 0 40 GIAB O=C(Cc1ccccc1Cl)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24932479 RZWJQMMZXSOKNF-FQEVSTJZSA-N 379.891 4.321 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2c(C)nc(-c3ccco3)nc2SC)c1 25056931 VKFJEFHXBIDUCC-UHFFFAOYSA-N 397.456 4.114 0 40 GIAB Cc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1Cl 26059656 UNVJTORJMJXRSI-MDZDMXLPSA-N 382.891 4.083 0 40 GIAB c1ccc2nc(N3CCN(Cc4csc(-c5ccsc5)n4)CC3)cnc2c1 26140891 PVVWDPDIWJZAHT-UHFFFAOYSA-N 393.541 4.137 0 40 GIAB Cc1cccn2c(=O)c(C=O)c(N(Cc3ccccc3)Cc3ccccc3)nc12 27021836 QIFBQAWQKFTTKR-UHFFFAOYSA-N 383.451 4.022 0 40 GIAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccccc1 28236059 ACDOECRNNNTOMS-VIFPVBQESA-N 376.176 4.173 0 40 GIAB COc1cc(C(=O)N(Cc2cccs2)c2ccccn2)cc(OC)c1OC 28286870 QEFASBGXZABKIH-UHFFFAOYSA-N 384.457 4.016 0 40 GIAB O=C(COc1ccccc1Cl)Nc1ccc(O)c(-c2nc3cnccc3o2)c1 32093589 XJROWOOSBNCLNW-UHFFFAOYSA-N 395.802 4.266 0 40 GIAB CC(=O)c1csc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)n1 32869034 FSDLTAVAKQSOAP-UHFFFAOYSA-N 378.413 4.044 0 40 GIAB C[C@H](NC(=O)CSc1nncn1-c1cccc(Cl)c1)c1cccc(F)c1 40051520 BCKWBEWNOWNMMR-LBPRGKRZSA-N 390.871 4.029 0 40 GIAB COC(=O)c1sccc1NC(=O)c1ccc(COc2ccccc2F)o1 40131275 LTYIZYPYZOWBRN-UHFFFAOYSA-N 375.377 4.098 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)NC)cc1OC 40155000 JMYHDRVZZDICSN-UHFFFAOYSA-N 390.867 4.139 0 40 GIAB CC(C)Oc1cccc(CNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1 44882598 KDCAHZJQWDARMP-HXUWFJFHSA-N 384.495 4.141 0 40 GIAB O=C(CCCOc1ccccc1Br)N1CCC[C@@H]1c1ccncc1 48196332 FAYVCNATIOAJKM-QGZVFWFLSA-N 389.293 4.367 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1 58175157 UVYSFXAOOHDYSX-OAQYLSRUSA-N 399.538 4.500 0 40 GIAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCc1nccs1 58364710 QKIBWJWQJDDDIC-UHFFFAOYSA-N 383.420 4.144 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1 59132902 DUUXGMNEQXJIMK-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3)c2c1=O 65113601 IPBQDYBPTISQFR-UHFFFAOYSA-N 386.455 4.085 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 70932270 ZYSPJPHLKSNBJH-UHFFFAOYSA-N 399.853 4.451 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359500 AZWUGEXAXXAGPX-QGZVFWFLSA-N 378.863 4.212 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccccc2-c2cccc(C)c2)(C(N)=O)C1 72391071 IKBNEFVTZNVUQI-VWLOTQADSA-N 392.543 4.345 0 40 GIAB CCOc1ccccc1C(=O)NC[C@](C)(O)c1ccc(-c2ccccc2)cc1 77184095 LDIVZSIITJOXEV-DEOSSOPVSA-N 375.468 4.390 0 40 GIAB Cn1cc(-c2cccs2)nc1CCNC(=O)C1(c2cccs2)CCCC1 90606962 MLVDIOOUXWCFQL-UHFFFAOYSA-N 385.558 4.381 0 40 GIAB CCC[C@@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)Nc2ccc(F)cc2)N=C1O 94992727 HNSACNKFJSZIFJ-GFCCVEGCSA-N 393.484 4.183 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1 95965948 KOLXNOAXPRDQCI-UHFFFAOYSA-N 375.350 4.460 0 40 GIAB COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N(C)C)c2ccccc23)cc1 96052711 HRILAWBCGYVASJ-HXUWFJFHSA-N 392.543 4.195 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3cccnc3Cl)ccc2Sc2ncccc21 96231776 HEOJEUXNJZYDHB-UHFFFAOYSA-N 396.859 4.124 0 40 GIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(N(C)C)cc3)C[C@H]2C(C)(C)C)cc1 97105879 IXRRPSROGVBQJG-NRFANRHFSA-N 399.560 4.274 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OC 214199994 VWEYGDIWWBBJML-WOJGMQOQSA-N 387.432 4.470 0 40 GIAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n(-c2ccccc2)c1C 222764613 RIHUVHOQGUBADQ-RTWAWAEBSA-N 376.529 4.400 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223143193 NHYDOVPAPICFLY-SFHVURJKSA-N 384.495 4.010 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1(c2ccccc2)CCOCC1 224319339 WZLATCIAIGFFGO-HXUWFJFHSA-N 395.499 4.162 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224996122 YGLDAONDXAUHLS-UXHICEINSA-N 396.531 4.178 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1 225335570 PCQXZUBZIOPRKK-WOJBJXKFSA-N 378.501 4.374 0 40 GIAB C[C@H](NC(=O)Cn1ccc(=O)c2ccc(Cl)cc21)c1ccc(Cl)cc1 225737339 OOHSUXJNOWMGAA-LBPRGKRZSA-N 375.255 4.186 0 40 GIAB Clc1ccccc1Cc1cccc([C@H]2CN(Cc3ccccn3)CCO2)n1 257202683 AMWHSMHXWTYGBS-JOCHJYFZSA-N 379.891 4.294 0 40 GIAB O=C(O)CN(CCc1cccc(Cl)c1)C1CCN(c2cccc(F)c2)CC1 257284484 PCWKVAYWGYPBSM-UHFFFAOYSA-N 390.886 4.077 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257302058 SBFIQMOZRHJDET-OAHLLOKOSA-N 385.464 4.189 0 40 GIAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc3ccc(-c4ccncc4)cn3n2)C1 306131342 KCEJCFWMCIDHGN-FQEVSTJZSA-N 397.482 4.120 0 40 GIAB Cc1csc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)nc(O)c12 408594753 AYGOBSQXKKXQIG-UHFFFAOYSA-N 383.857 4.229 0 40 GIAB O=C(N=c1[nH]nc(-c2ccccc2)s1)N1CCC[C@@H]1/C=C/c1ccccc1 504508650 DVBHBDDCLOZLRY-KAUXGEHWSA-N 376.485 4.337 0 40 GIAB CC[C@@H](c1ccccc1)N(CC)CC(=O)Nc1cc(OC)c(OC)c(OC)c1 532935313 YXWXQTKLFCZDCV-SFHVURJKSA-N 386.492 4.124 0 40 GIAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCN2c3ccccc3C[C@H]2C1 555119373 GUUKDKVJBVYDHA-IBGZPJMESA-N 385.511 4.324 0 40 GIAB Cc1ccc(C(=O)c2c(NC(=O)CSC3CC3)sc3c2CCOC3)cc1 575848293 OYRFAHLMNUWGEL-UHFFFAOYSA-N 387.526 4.194 0 40 GIAB O=C(OC1CCCC1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105750 IKFCNTGLVPHFGK-UHFFFAOYSA-N 396.531 4.143 0 40 GIAB O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCC[C@@H]2COC[C@@H]21 655401178 GRGJSBCXSJJSGQ-NQIIRXRSSA-N 377.440 4.263 0 40 GIAB O=C(NCc1ccc2occc2c1)Nc1ccc(F)cc1OC1CCOCC1 667075151 MDTUPIAAGKFPDR-UHFFFAOYSA-N 384.407 4.451 0 40 GIAB Brc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1 1889264628 GIYDPWGMGFRBBW-UHFFFAOYSA-N 382.305 4.367 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NCCc1ccc(-c2cnn(C)c2)s1 1889281973 WMCCMRNFSUFXDD-UHFFFAOYSA-N 390.896 4.175 0 40 GIAB COc1ccc(C(=O)N[C@@H](Nc2ccc(Cl)cc2)C(=O)c2ccccc2)cc1 622995 ZVWWRZARDKRIEH-OAQYLSRUSA-N 394.858 4.400 0 40 GIAB O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 869671 KCBRPQRHHXPKKA-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1c(O)ccc2c1O[C@]1(C[C@H]2c2ccc(F)cc2)CC(C)(C)NC(=S)N1 875640 MCXGYPFDJCUCGI-HRAATJIYSA-N 386.492 4.097 0 40 GIAB O=C1N[C@@H](c2coc3ccc(Cl)cc3c2=O)Nc2sc3c(c21)CCCC3 976429 FWNNXLCZVUGLHA-QGZVFWFLSA-N 386.860 4.241 0 40 GIAB O=C(O)c1cccc(CN2C(=O)S[C@@H](Nc3cccc4ccccc34)C2=O)c1 1018909 LYXBWZYFSOUZHF-GOSISDBHSA-N 392.436 4.172 0 40 GIAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccnc1 1254943 MZDAZBLFGIQUGU-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=O)NCc3ccccc3)C3CCCC3)cc2c1 1353034 PNXSVKDGHAXESP-UHFFFAOYSA-N 389.499 4.491 0 40 GIAB CCCCn1cc([C@@H]2CC(=O)N(c3cccc(OC)c3)C2=O)c2ccccc21 2107196 FYCSKACEPSDNKH-IBGZPJMESA-N 376.456 4.497 0 40 GIAB biogenic COc1cc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc(OC)c1OC 2200380 SAPBRIHGTNVYMU-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cccc(C)c2)cc1 2322226 ZIYTUBROVFEEEX-UHFFFAOYSA-N 386.451 4.460 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(C)c2)NC(=O)N1 3251715 LGAOUUKVGBXETO-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NC1CCCC1 3304311 GHPKGASSOCEDRO-UHFFFAOYSA-N 396.512 4.281 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 3360826 VOQZMXFYWMTBHV-UHFFFAOYSA-N 384.295 4.265 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)CSCc3ccccc3)s2)cc1 3633890 FBSSUFHPRZIZGO-UHFFFAOYSA-N 385.514 4.009 0 40 GIAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1c(F)cccc1Cl 3867039 RXOYOJCWSBHQQR-UHFFFAOYSA-N 392.839 4.013 0 40 GIAB O=C(O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1 4183285 UYQAITQKGOMXCK-UHFFFAOYSA-N 376.235 4.058 0 40 GIAB CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1 4478113 QHSXJHAYASAXEJ-UHFFFAOYSA-N 383.351 4.112 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)c1 4517854 SBIJYPCETLLAIT-UHFFFAOYSA-N 398.918 4.181 0 40 GIAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)NCCC1=CCCCC1 4739535 JWVGUQJCOZTJEF-UHFFFAOYSA-N 392.499 4.375 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2ccccc2F)nc1 5088895 UZDQHKXYWPUTSA-UHFFFAOYSA-N 394.537 4.466 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1 5156228 XQBUZYUTPWBQAX-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 5182059 MPSHXYPMLCNTDY-UHFFFAOYSA-N 393.846 4.190 0 40 GIAB CSc1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1 5211513 RKWTVRQSNUHORW-DKHPWKACSA-N 383.608 4.073 0 40 GIAB COc1ccc(/C=C/C(=O)NCCOc2cccc3ccccc23)cc1OC 5745341 IVFNKHVEQIQPAF-ACCUITESSA-N 377.440 4.065 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)s1 6479085 OQPBUZDVZXCEKT-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 6650654 NVLCDLZPVFUHAX-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1 6709386 VVDURYKDJFSCDL-UHFFFAOYSA-N 377.469 4.315 0 40 GIAB C[C@@H](NC(=O)CSc1nc2cc(Cl)cnc2[nH]1)c1cc2ccccc2o1 7240550 PUKGANKHGOPJPT-SNVBAGLBSA-N 386.864 4.327 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)cc(C)c1 7428352 QJFNKZPQCVWUMC-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c3ncsc23)c1 7599112 NSJBECVSKWEPGR-UHFFFAOYSA-N 394.905 4.384 0 40 GIAB CSc1ccc(CN(C)CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 8066154 AVTVLKXQRNWWII-UHFFFAOYSA-N 394.544 4.282 0 40 GIAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2 8297940 YSHBNPJXNGRVBI-FXAWDEMLSA-N 376.500 4.156 0 40 GIAB biogenic,in-vitro CC(=O)Nc1ccc(SCC(=O)N[C@H]2CCSc3c(F)cccc32)cc1 8943666 QCNDEASHNRHEEH-KRWDZBQOSA-N 390.505 4.230 0 40 GIAB Clc1cccc(-c2nnc3sc(-c4cncc(Br)c4)nn23)c1 8991821 XMYLRXVGVKXTSR-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB COc1cc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1OC(C)C 9175597 DFJAGMPDHIAQIB-UHFFFAOYSA-N 394.370 4.124 0 40 GIAB CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@H]1C)C(=O)N1CC=C(c2ccccc2)CC1 9195436 AZRDPBRXTWNHNZ-QIJUGHKUSA-N 382.548 4.269 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1ccc(F)cc1 10656645 LLURBQPKQDPIAR-GOSISDBHSA-N 383.810 4.478 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc2cccnc12 10783456 XDJVWVMMKNMJMU-UHFFFAOYSA-N 382.419 4.483 0 40 GIAB CC(C)[C@H](N[C@H](C)C(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2 11093920 LDZSSGMLTLMTFJ-YJYMSZOUSA-N 390.430 4.050 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccc(N2CCCC2=O)c(Cl)c1 11142715 FNTNIYGZNBHYAM-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB O=C1NCCCC[C@H]1Sc1nc2cc(Cl)ccc2n1Cc1ccccc1 11329262 QYFXRUDZGMYHJO-GOSISDBHSA-N 385.920 4.499 0 40 GIAB Cc1nn2c(NCCCn3ccnc3)c3c(nc2c1-c1ccc(F)cc1)CCC3 12113387 LMQHCBYSAULUMT-UHFFFAOYSA-N 390.466 4.031 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1 12226563 ASZHMJANIASLAW-UHFFFAOYSA-N 392.377 4.380 0 40 GIAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)Cc2ccc(F)cc2)C1 12238569 ZRBWUYJJPAJTDI-LJQANCHMSA-N 390.462 4.050 0 40 GIAB COc1ccc([C@H](CNC(=O)[C@@H]2Cc3ccccc3S2)N2CCCCC2)cc1 12750819 QXUSGIVRYVPNOA-UNMCSNQZSA-N 396.556 4.055 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(C)cn2)[C@H]1c1ccccc1OC 12756448 KQVZOQWXPBGKTC-PGRDOPGGSA-N 395.503 4.117 0 40 GIAB O=C1N[C@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3ccccc3)nn21 12788534 LKFOLZJUJHGQSD-INIZCTEOSA-N 376.363 4.024 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)/C=C/c2c(F)cccc2Cl)C1 12806732 VWEVPRUAKSUROL-AYJWMTRPSA-N 386.854 4.370 0 40 GIAB O=C(Nc1ccc(-n2nncc2-c2ccccc2)cc1)c1ccc(F)cc1F 12810308 OQAWCTUYXVMOKG-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB COC(=O)c1ccc(NC(=O)CCc2ccc(-c3ccc(OC)cc3)o2)cc1 12901916 BJUUFOSIZHEFKW-UHFFFAOYSA-N 379.412 4.313 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 12996226 OKTKUEKTLKEHSI-INIZCTEOSA-N 375.472 4.251 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@@H]4CC=CCC4)C3)cc2n1 13225512 YGCSCBLIDJCXOY-HUUCEWRRSA-N 392.425 4.119 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 14004459 YDOXLGCMQXPVQU-GOSISDBHSA-N 388.467 4.065 0 40 GIAB Cc1ccc(OCc2nc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cs2)cc1 14484453 WXRFXKZQRLPMGX-AWEZNQCLSA-N 396.468 4.250 0 40 GIAB COc1ccccc1OCCNC(=O)c1cccc(OCc2ccccc2)c1 15381294 VAVUHGYEYUCIAV-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CCc2ccccc2)CC1 15641759 LMBFMSUZTHQGDE-UHFFFAOYSA-N 391.437 4.029 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)COc2c(C)cc(C)cc2C)c(OC)c1 15829697 QFJJXBSTBQSGQO-HXUWFJFHSA-N 383.488 4.372 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1c(F)cccc1F 16494894 JGCAGXVWJHTUIX-KRWDZBQOSA-N 392.427 4.130 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)CC1CCCC1)Cc1ccccc1O2 19016317 QKXWZMIQEMMYQN-UHFFFAOYSA-N 398.547 4.148 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(N)=O)C1 19081140 WNGPSJPIBSHBAG-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB COc1ccccc1-c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1 19655405 AAPXVHBQTAAZDE-UHFFFAOYSA-N 399.450 4.101 0 40 GIAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1ccccc1Cl 20610972 ZWBUEMNXNWCVHK-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCC(=O)c3cccs3)n2)C1 22293671 VERNBCIOSGSZAA-OKILXGFUSA-N 391.562 4.284 0 40 GIAB O=C(CSCc1ccc(Cl)s1)Nc1ccccc1C(=O)NC1CC1 23117699 SKLHWRMUSWYBGP-UHFFFAOYSA-N 380.922 4.166 0 40 GIAB CN(C)[C@@H](CNC(=O)COc1ccc(-c2ccccc2)cc1)c1cccs1 24527361 YYVCVDFNAMUSRA-FQEVSTJZSA-N 380.513 4.213 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1cccnc1SC(F)F)O[C@@H](C)C2 24646157 CXJVFOALSVXAGT-NSHDSACASA-N 394.443 4.048 0 40 GIAB C/C=C/c1ccc(OCC(=O)Nc2ccnn2Cc2ccc(C)cc2)c(OC)c1 24772612 TWCQLEKULHXCHH-SNAWJCMRSA-N 391.471 4.299 0 40 GIAB COc1cc(F)ccc1NC(=O)COc1ccc(Cl)cc1Br 25308933 WVPBUBYMWHVNJD-UHFFFAOYSA-N 388.620 4.268 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(OC[C@H]2CCCO2)c1 26252942 MGXHCJARQXWNIZ-QGZVFWFLSA-N 382.485 4.126 0 40 GIAB Cc1cnc2c(S(=O)(=O)N[C@H](C)c3ccccc3OC(F)F)cccc2c1 28055258 MAHRNUQCPVKSRT-CYBMUJFWSA-N 392.427 4.184 0 40 GIAB Cc1ccc2nc(NC(=O)CCn3c(=S)[nH]c4ccccc4c3=O)sc2c1 28814249 MJEPVSHKSQTLFH-UHFFFAOYSA-N 396.497 4.006 0 40 GIAB Nc1cc(C(Br)(Br)Br)nc2ccccc12 31673137 UYPIRZASBSYUCS-UHFFFAOYSA-N 394.892 4.112 0 40 GIAB Cc1ccc(-c2nc(CSc3nnnn3Cc3cccs3)cs2)o1 32330054 BMRFGKXJRJJAFW-UHFFFAOYSA-N 375.504 4.100 0 40 GIAB CC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578602 WDQPLTSIEPVANF-UHFFFAOYSA-N 379.416 4.080 0 40 GIAB CCN(CC)C(=O)COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1Cl 32817091 NVQPFMWCCMUSOL-UHFFFAOYSA-N 388.895 4.077 0 40 GIAB Cc1cc(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)c2c(C)noc2n1 32869392 LHZLIVVECQOGCY-QRYOHXEKSA-N 382.460 4.170 0 40 GIAB CS(=O)(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 35590410 YLUYMRDVLSSXKW-UHFFFAOYSA-N 377.893 4.194 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3csc(Nc4ccccc4)n3)CC2)c1 35596742 FQGCUQUHCOIJBJ-UHFFFAOYSA-N 378.501 4.158 0 40 GIAB Cc1nc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)sc1C 36352917 QIVRYSGICFDRRY-RTBURBONSA-N 391.496 4.309 0 40 GIAB CCn1nc(C)cc1-c1nn2c(-c3cccc(Cl)c3Cl)nnc2s1 36353208 QMHSUAVJVNLWTL-UHFFFAOYSA-N 379.276 4.351 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)N2CCC[C@H](C(F)(F)F)C2)no1 40051482 SFMINXLCLOHORM-LBPRGKRZSA-N 385.411 4.085 0 40 GIAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1C 40132767 ZRHWUSRBSJOPBU-UHFFFAOYSA-N 394.450 4.076 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(-n2cccn2)nc1 44759001 QGIWPJJSCWXCDV-UHFFFAOYSA-N 397.438 4.080 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1 45537125 MEVZCUDYOSFVMA-IBGZPJMESA-N 394.471 4.137 0 40 GIAB COC(=O)Nc1ccc(CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 47372987 MACQNGVYGPDYAN-JXMROGBWSA-N 378.350 4.213 0 40 GIAB C[C@H](NC(=O)NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl 47798609 PHGBZPKBPAMNHL-ZDUSSCGKSA-N 393.318 4.418 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)NCCO[C@@H]2CCCC[C@H]2C)C[C@@H](C)O1 47810099 SQAPZLAFBPKJMK-DCXXXQMHSA-N 389.540 4.017 0 40 GIAB Cc1ccc2[nH]c(C)c(CC(=O)Nc3ccc(N4CCOCC4)cc3C)c2c1 48285859 CYDHIEZFPOETEK-UHFFFAOYSA-N 377.488 4.111 0 40 GIAB COc1ccc(CNC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)cc1OC 48362567 UGEBNKWSCSEQOP-CQSZACIVSA-N 379.460 4.014 0 40 GIAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5)CC4)[C@H]3C=C12 59409688 KOEZUQWSZXYTHE-OUDZHVFCSA-N 394.559 4.123 0 40 GIAB biogenic Cc1ccccc1-n1nc(-c2nc(-c3ccccc3)no2)c2ccccc2c1=O 64950173 OLYUZXGVCCAJGC-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1c[nH]cc1-c1ccc(Cl)s1 69508124 KGNJEWKCBUMLFB-LBPRGKRZSA-N 388.876 4.309 0 40 GIAB Cc1ccc(NC(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 72235806 KFSRFQDGNLKPRK-UHFFFAOYSA-N 383.761 4.032 0 40 GIAB O=C(Nc1ccc(F)cc1)O[C@@H]1CCC[C@H](NC(=O)c2c(F)cccc2F)C1 77200294 VPCNURFDVXAZQQ-LSDHHAIUSA-N 392.377 4.394 0 40 GIAB O=C(Nc1ncccc1OC(F)F)c1cccc(-n2ccc(C(F)(F)F)n2)c1 95966089 PJXPOJDGQFMDJD-UHFFFAOYSA-N 398.291 4.140 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053458 YRMOISOFFPOLNS-LJQANCHMSA-N 396.531 4.439 0 40 GIAB CCc1cccc(N(C(=O)c2cccc(S(C)(=O)=O)c2)[C@@H]2C[C@H]3CC[C@H]2C3)c1 106918784 KDYVWVRYNCUTMU-NPPFBWRTSA-N 397.540 4.488 0 40 GIAB O=C(c1cccc(-n2cccn2)c1)N1CCS[C@@H](c2ccccc2F)CC1 219122726 MWYXRFDSYHLZHH-HXUWFJFHSA-N 381.476 4.332 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222710927 JNVQQJJNBXVOJN-BBRMVZONSA-N 375.852 4.146 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222719315 DYUZAYLUXKPBRS-CXAGYDPISA-N 375.852 4.146 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223128913 IBHSVGIJASRSMF-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB Cc1nc(NC(=S)NCCCc2ccc(F)cc2)ccc1Br 223965914 JUBNBVUNVXZHFN-UHFFFAOYSA-N 382.302 4.211 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224053729 FIAALKYFLQQXJT-LJQANCHMSA-N 396.597 4.182 0 40 GIAB COc1ccc(CCCNC(=S)Nc2cccc(Br)c2)cc1 225555833 LILOSEVBRUPYBY-UHFFFAOYSA-N 379.323 4.377 0 40 GIAB O=C1CCCN1c1cccc(NC(=S)NCCCSCc2ccccc2)c1 225599052 BNDRMELCRNFCLF-UHFFFAOYSA-N 399.585 4.423 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OC(C)C)c(C(=O)OCC)c1)C1CC1 225857975 NPPPXQHYMVECCR-NRFANRHFSA-N 377.481 4.184 0 40 GIAB COc1ccc(-c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)nn2)cc1OC 408529415 HFSIRDKNGYEEIW-UHFFFAOYSA-N 394.471 4.283 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1 409321053 DIBWENVVZGVMGD-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)o1 409332275 KWDOWDWYIFCROL-WOJGMQOQSA-N 392.436 4.416 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)N1CCC[C@H](Oc2ccncc2)C1 575614087 WLZCDEJYAYGUFC-QFIPXVFZSA-N 387.483 4.424 0 40 GIAB COc1cc(C(F)(F)F)c(Br)cc1I 575692683 ZTZTUJMMOUHHEH-UHFFFAOYSA-N 380.929 4.081 0 40 GIAB CO[C@@H](c1nc(-c2ccnc(Oc3ccccc3Cl)c2)no1)[C@@H]1CCOC1 664764537 FRCXWJVWLMMCME-CXAGYDPISA-N 387.823 4.301 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1cc(=O)c2ccccc2o1 675008227 JNMCSPPBLJUWCP-OAHLLOKOSA-N 397.477 4.046 0 40 GIAB COc1ccc(-c2ocnc2C(=O)NC[C@H]2CCCc3cc(OC)ccc32)cc1 676313841 VUCIJJZVCUKSII-QGZVFWFLSA-N 392.455 4.209 0 40 GIAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccc(F)cn2)cs1)c1ccccc1 1615189491 USXSDXLHLNABDZ-SFHVURJKSA-N 382.464 4.267 0 40 GIAB O=C(C1CCN(Cc2cccc(C(F)(F)F)c2)CC1)N1CCC(F)(F)CC1 1889134000 XPUOYUXTLHBWOG-UHFFFAOYSA-N 390.396 4.175 0 40 GIAB C[C@H]1CC[C@H](C(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)CC1 2055798674 WWZNZYDIRBIZNN-CEMLEFRQSA-N 396.575 4.333 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(C)c4)C3)n2)c1 1360496 RTMPVMDEWQIBAP-SFHVURJKSA-N 377.444 4.073 0 40 GIAB CCCOC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2414170 VIHDNNNUNAOGQF-UHFFFAOYSA-N 380.835 4.376 0 40 GIAB COc1ccccc1CNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 2439822 ZNLOGHCLORRMSV-UHFFFAOYSA-N 377.469 4.334 0 40 GIAB O=C(CCNC(=O)c1ccccc1Cl)NC(c1ccccc1)c1ccccc1 2662488 ZWINLXFOZOEMKD-UHFFFAOYSA-N 392.886 4.366 0 40 GIAB O=C1Nc2cc(Cl)ccc2/C1=C/c1ccccc1I 3239218 XNZSSNTXCYWWFF-GHXNOFRVSA-N 381.600 4.437 0 40 GIAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl 3243820 GRNSHMOFCPIMTD-LBPRGKRZSA-N 388.689 4.050 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1 3250853 KBMPZZVPNBAXNU-UHFFFAOYSA-N 386.473 4.086 0 40 GIAB O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F 3254429 SLLSJHNGBXJHOO-UHFFFAOYSA-N 381.741 4.320 0 40 GIAB C[C@H]1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C[C@H](C)O1 3329935 KRQFWOAGDLMQCT-KBPBESRZSA-N 380.517 4.246 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)NCCC1=CCCCC1 3352507 KNODFISJBBZQJA-SAAWKEMMSA-N 393.430 4.240 0 40 GIAB Cc1cc(C)c(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)c1 3367918 GQGLMSXUFKLTGR-UHFFFAOYSA-N 375.262 4.343 0 40 GIAB O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1Cl 3669303 KUVAQBNWFVJOQO-UHFFFAOYSA-N 392.886 4.056 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)c1 4036336 ZJTFNDJFWCZQGJ-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cccc(Cl)c1 4341482 HECFCPBBRDHKES-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB CN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12 4812303 DCVDFGZAQONNLU-LJQANCHMSA-N 399.441 4.253 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccccc1Cl 4814912 SNMDRYCWARQYDL-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)OCc1nc2ccsc2c(=O)[nH]1 5172029 FOHBRFUNFOBOBP-UHFFFAOYSA-N 390.464 4.250 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1N1CCCCC1=O 5330136 ROIRGIAHDCJFQY-UHFFFAOYSA-N 398.528 4.192 0 40 GIAB COc1cc(/C=C/C(=O)OCCOc2ccccc2C)cc(Cl)c1OC 5629951 UTQDHRFPPKQLKX-CMDGGOBGSA-N 376.836 4.301 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)c(C)c1 6203512 XMWSFYHBHIDCDE-UHFFFAOYSA-N 399.260 4.471 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccccc1 6531412 XUVXQAGMUAYMSC-UHFFFAOYSA-N 379.485 4.242 0 40 GIAB CCn1c(CCc2ccccc2)nnc1SCc1nc(-c2cccs2)no1 6810762 SPQWQHLUONMYMI-UHFFFAOYSA-N 397.529 4.487 0 40 GIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 6852408 DAMMNYCJIBOPDW-SNVBAGLBSA-N 393.814 4.407 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2C)c1 6937024 DHQIRFJKJQOKMG-IBGZPJMESA-N 392.528 4.076 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 7037468 LSEVROXDIYLPRR-LJQANCHMSA-N 377.488 4.223 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2s1 7164125 DDMFKHIZOTXUSJ-GFCCVEGCSA-N 383.498 4.152 0 40 GIAB Cc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)c1 7236854 QPERQYFNMZHITK-HNNXBMFYSA-N 381.501 4.405 0 40 GIAB COc1cccc(-c2noc(COC(=O)C3(c4ccc(Cl)cc4)CC3)n2)c1 7491221 HDJJRVNCYPVPBG-UHFFFAOYSA-N 384.819 4.174 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)CCC2 7617114 CHFIIDCANCYNOR-UHFFFAOYSA-N 376.485 4.139 0 40 GIAB Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1C 7638238 SYTOHAPPPIFODC-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2s1 7688875 KBQFCRDUQWFQRJ-UHFFFAOYSA-N 390.306 4.129 0 40 GIAB Cc1n[nH]c2c1[C@H](c1cccc(F)c1)N(c1ccc(Br)cc1)C2=O 8024934 LGMJMHZVIBVORN-KRWDZBQOSA-N 386.224 4.370 0 40 GIAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2 8297945 XRUVMGQTNVLFKU-PKOBYXMFSA-N 397.563 4.357 0 40 GIAB biogenic,in-vitro Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2C)cc1 8477641 PQRHKJKSNBZAAS-ZDUSSCGKSA-N 395.240 4.314 0 40 GIAB Cc1ccc(O)c(-c2cc(C(=O)/N=c3\[nH]c4ccc(Cl)cc4s3)n[nH]2)c1 8972745 MVNKWNBRWABHMD-UHFFFAOYSA-N 384.848 4.028 0 40 GIAB O=C(Cc1ccc(Br)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 9060489 YGCDZSNPUPNYPK-QGZVFWFLSA-N 384.277 4.232 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 10336319 CNXJJPHBEDPGIY-QGZVFWFLSA-N 388.533 4.220 0 40 GIAB COC(=O)c1ccc(-c2csc(NC(=O)CSCc3ccccc3)n2)cc1 10591320 GJBMBULYWSGGFL-UHFFFAOYSA-N 398.509 4.469 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1C1CC1)c1ccc(-c2ccccc2)cc1 10648995 BGUABLJEFZLCOF-OAHLLOKOSA-N 378.501 4.250 0 40 GIAB Cc1cc(C(C)(C)C)oc1C(=O)N1CCC(n2c(=O)oc3ccccc32)CC1 12184626 FOUCAQHYDHYHTR-UHFFFAOYSA-N 382.460 4.271 0 40 GIAB CCc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1 12414506 YMCVYFWHLYBHDU-UHFFFAOYSA-N 383.451 4.265 0 40 GIAB C[C@@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1Cl 12749371 IPDPTYNPHZJVGS-SNVBAGLBSA-N 396.299 4.032 0 40 GIAB CCOc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC 12808232 KRGWXDOXZXCXOK-GXDHUFHOSA-N 382.847 4.402 0 40 GIAB COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OCc1c(C)noc1C 13162939 TZRCNLYGAICNEZ-UHFFFAOYSA-N 392.415 4.008 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)C1 13656299 FKRUYUJUNLFHGS-IAGOWNOFSA-N 391.467 4.343 0 40 GIAB biogenic Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c1CCCC2 14152330 QPHSIEKNICZBQU-UHFFFAOYSA-N 381.423 4.413 0 40 GIAB O=C(Cc1cccc(F)c1)Nc1ccnn1Cc1ccccc1Br 14198856 DLSCKLXKTFWBBN-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB Cc1csc(N(C(=O)COc2ccc3ccc(=O)oc3c2)c2ccccc2)n1 14586522 NSNGWZPJAOSBEP-UHFFFAOYSA-N 392.436 4.302 0 40 GIAB Cc1ccc([C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1C 14596864 TUZJGHMVKLEOFG-JOCHJYFZSA-N 393.508 4.226 0 40 GIAB C[C@@H]1CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32 14671881 ZLJIUTXQPFJWNO-DMZKTXOQSA-N 396.487 4.391 0 40 GIAB CC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 15624665 QHQBROTXQASJBG-SFHVURJKSA-N 379.485 4.161 0 40 GIAB C[C@@H](Sc1nc(NC2CC2)c2ccccc2n1)C(=O)N1CCc2ccccc21 17736247 PNKLAZIFCKVNQN-CQSZACIVSA-N 390.512 4.274 0 40 GIAB COc1cc2c(cc1CN[C@@H](Cc1ccsc1)c1nccs1)OCCO2 19550644 UTPANWILOIQGRT-HNNXBMFYSA-N 388.514 4.058 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccc2[nH]nnc2c1 22065618 UJAJKERPCUAMQH-UHFFFAOYSA-N 375.457 4.213 0 40 GIAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccccc1Cl 23126445 HTNKNMCZJDVAGT-UHFFFAOYSA-N 395.871 4.417 0 40 GIAB Cc1nc(C2(NC(=O)c3ccc(-c4ccccc4)nc3C)CCCCC2)no1 23508509 KNZCFBJNOPTRJZ-UHFFFAOYSA-N 376.460 4.338 0 40 GIAB CC(=O)Nc1ccc(CNCc2cn(-c3ccccc3)nc2-c2cccnc2)cc1 25313015 WKDMIAPCGDBOHH-UHFFFAOYSA-N 397.482 4.183 0 40 GIAB CCn1nc(C)c2c(C(=O)NCc3csc(-c4ccccc4)n3)cc(C)nc21 28242197 IOYQORBATKDDME-UHFFFAOYSA-N 391.500 4.122 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=O)CCc2ccccc2Cl)CC1 32305287 VXXVDMSITCSIHW-UHFFFAOYSA-N 384.907 4.002 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2OC[C@H]2CCCO2)cc1 32491650 GWENXIWQOQEZIA-GOSISDBHSA-N 382.460 4.091 0 40 GIAB Cc1ccc(Cn2nccc2NC(=O)Cc2ccc(Br)cc2)cc1 32778154 HKEOOQISFGJPDG-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)cc1OC 36740525 HBTYHRKGJQHKOA-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 38486331 JHNDCBAPDXBXDJ-UHFFFAOYSA-N 399.454 4.066 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@@H]3CCC[C@H](C(F)(F)F)C3)o2)cc1 40050791 IKUULQUIYZPYRX-LSDHHAIUSA-N 381.398 4.215 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1ccc2ccccc2c1 40159965 CXFRJZMRSZVGBV-DNVCBOLYSA-N 378.497 4.383 0 40 GIAB Cc1nc2nc3ccn([C@H]4CCCC[C@H]4C)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398550 OMNAQROCNLFTHF-ACJLOTCBSA-N 391.450 4.305 0 40 GIAB Cc1ccc2nc(CN3CCC[C@@H]3c3cccc(Br)c3)cc(=O)n2c1 48366416 LUEHKFOUAQQRSP-GOSISDBHSA-N 398.304 4.103 0 40 GIAB CSc1ccc([C@@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1 49544824 RBWJDZDVZXMNLL-INIZCTEOSA-N 382.510 4.369 0 40 GIAB O=C(NCc1ccccc1CO)c1ccc(-c2nc3ccccc3s2)s1 50003660 XZBGUZWPTJQYQL-UHFFFAOYSA-N 380.494 4.447 0 40 GIAB Cc1cc(C)n(-c2cccc(NC(=O)NC[C@H](C3CCCCC3)N(C)C)c2)n1 58086359 KHBVVUSXYJOXEB-OAQYLSRUSA-N 383.540 4.121 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1C(=O)CCc1ccccc1 58111700 JJLWHUKSJWLBPI-VQTJNVASSA-N 386.536 4.400 0 40 GIAB Cc1csc(-c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)n1 58263972 BNMVTEDKZQBACN-UHFFFAOYSA-N 377.469 4.263 0 40 GIAB C[C@H](c1ccccc1F)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 71861131 LUZLHTISVAFAQG-CQSZACIVSA-N 376.859 4.209 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1 72230072 XRSFHICUZNCWCO-QFIPXVFZSA-N 397.858 4.448 0 40 GIAB O=C1[C@@H](Nc2ccnc3ccccc23)CCCN1c1ccc(OC(F)F)cc1 72301697 VRZOEDJOSOJPRY-IBGZPJMESA-N 383.398 4.444 0 40 GIAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN(Cc3ccc(F)cc3)C2)n1 72345897 MUUINTFRLSSLBQ-KRWDZBQOSA-N 380.442 4.384 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1)Nc1nccs1 72348884 ICUWFWLBVYXULY-INIZCTEOSA-N 396.491 4.162 0 40 GIAB Cc1c(NC(=O)[C@@H]2CCCN2c2ncnc3ccccc23)sc2c1CCCC2 89568177 YGHFWUJRQGATEF-SFHVURJKSA-N 392.528 4.486 0 40 GIAB COc1cccc(NC(=O)N2CCC(CSCc3ccco3)CC2)c1OC 90608412 YKIOIQDACZXPAE-UHFFFAOYSA-N 390.505 4.474 0 40 GIAB Cc1cccc(CS(=O)(=O)N2CCC(CSCc3ccco3)CC2)c1 90608437 VFJZYOSIECFJJG-UHFFFAOYSA-N 379.547 4.063 0 40 GIAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2ccc(Cl)s2)CC1 96124634 ZATJNEOGFPMELH-AWEZNQCLSA-N 388.924 4.330 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)N1CCS[C@@H](c2ccccc2F)CC1 219159117 VRDOCSBBCGAPRW-GOSISDBHSA-N 399.940 4.489 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCSCc1ccccc1F 219558706 PJFVPICTTCHSSZ-KRWDZBQOSA-N 377.481 4.041 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 222554136 QAVWKMMDOXXVRU-KRWDZBQOSA-N 394.515 4.357 0 40 GIAB O=C(Nc1cccc2ccccc12)c1ccc(N2CCCCS2(=O)=O)cc1 222579185 QQFYVNZIFZFZQI-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC)cc3OC)N21 222646834 HSLHXOZSUAVIEN-CAYVGHNUSA-N 399.516 4.087 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)N1CCCCCC1 222650194 LGSCHVKOOHLOJS-UHFFFAOYSA-N 394.471 4.003 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1OC 222865541 PSLDNXMBAVLQRG-NHCUHLMSSA-N 392.528 4.263 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224753205 NWNQCUMQPPLRCB-FZKQIMNGSA-N 377.868 4.392 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225043844 YUCYSAIZCJQLJX-LEWJYISDSA-N 394.559 4.486 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225052711 JQHPYUSNJKLZDZ-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 225288812 DQWLIEYCZBYIHL-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 225556856 OKQORIYTASJWBG-UGKGYDQZSA-N 380.532 4.260 0 40 GIAB Cc1ccc(NC(=O)N2CC[C@@H](Oc3ccc(Br)cn3)C2)cc1C 238885307 PXLGSXMAESQOQV-MRXNPFEDSA-N 390.281 4.146 0 40 GIAB Cc1cccc2sc(NC(=O)c3cnc(O[C@@H]4CCOC4)c(Cl)c3)nc12 245131228 VKAKPTABNPTUQR-GFCCVEGCSA-N 389.864 4.073 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2)CC1 252511310 ZXSYVYIDALBSBJ-UHFFFAOYSA-N 387.483 4.424 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257219513 DHBDBWNMFUUBTH-LJQANCHMSA-N 380.419 4.390 0 40 GIAB Cc1nccnc1[C@@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1 257328065 XDYNHJLEWYCFLK-MRXNPFEDSA-N 377.444 4.123 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257341983 ZMPQJOHQTKFREV-IBGZPJMESA-N 395.434 4.176 0 40 GIAB Cc1cccc(CN2CCC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306135818 PBWYXVGEWYJISM-QFIPXVFZSA-N 383.499 4.479 0 40 GIAB Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 408558328 RBURMMOKAYPODE-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)c1 409374130 XSBZOIKWQACQCJ-SQOUVECCSA-N 383.447 4.284 0 40 GIAB COc1c(F)cc(F)cc1NC(=O)N1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21 568784759 NOGGLEQMEUDZRV-MDZRGWNJSA-N 388.414 4.010 0 40 GIAB C[C@](O)(CNC(=O)N[C@H](Cc1ccccc1)c1ccccc1)c1cccc(F)c1 1676522087 IHSGGWMEHIBXDG-VWNXMTODSA-N 392.474 4.316 0 40 GIAB O=C(N1CCC1)C1(Nc2ccccc2)CCN(Cc2ccccc2Cl)CC1 2055750886 IWBLWRWRBONIDT-UHFFFAOYSA-N 383.923 4.019 0 40 GIAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1ccco1 1223629 HYHRHXHAIKEGSI-UHFFFAOYSA-N 384.388 4.175 0 40 GIAB CCC(=O)N(Cc1ccccc1OC)Cc1cc2cc(CC)ccc2[nH]c1=O 1359364 AEECJAOZISINLG-UHFFFAOYSA-N 378.472 4.038 0 40 GIAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(C)cc2)cc1 1445601 OBKAKUBKEMGJSH-IBGZPJMESA-N 376.378 4.167 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)[C@H](C)CCC3 2201269 ZXXHFLDGSOXBHV-SNVBAGLBSA-N 378.457 4.452 0 40 GIAB CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccc(Br)cc1 2296173 LDROQJNBQHGHJZ-SGWGQVFISA-N 383.289 4.086 0 40 GIAB CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)CC(C)(C)C2 2297068 XECOGVYJXNBUJG-UHFFFAOYSA-N 397.471 4.406 0 40 GIAB COc1cccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)c1 2372341 GIKBRWWYHZTIMU-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB CCc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)cc1 2376699 PQXJJHWFMXYIQI-AWEZNQCLSA-N 387.487 4.247 0 40 GIAB CC(=O)c1cc(Br)ccc1OCC(=O)NCCC1=CCCCC1 2662729 YXFQYRAKNCSVNI-UHFFFAOYSA-N 380.282 4.037 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CSc1ccc2c(c1)OCCO2 3489523 FICRMPMSWCGPLM-UHFFFAOYSA-N 394.290 4.260 0 40 GIAB COc1ccccc1/C=C/C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3671839 XHPNNCKIGFUXCD-MDZDMXLPSA-N 390.405 4.076 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Cl)cc1 4033148 GSMBCWCKVSXXGQ-UHFFFAOYSA-N 378.819 4.311 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@H]3Cc4ccc(C)cc4C(=O)O3)s2)cc1 4292107 SYRWOXOMVCMOOI-LJQANCHMSA-N 392.480 4.071 0 40 GIAB CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 4314610 XEFQRGKUCOMYSC-KHUDFTRUSA-N 388.548 4.399 0 40 GIAB biogenic,in-vitro CCCCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1 4677141 VXFDLNBKVACORN-UHFFFAOYSA-N 399.516 4.341 0 40 GIAB C[C@]12C[C@H](NC(=O)N1CCc1ccccc1)c1cc(Br)ccc1O2 4877721 MVDAMVYKBUMGJQ-LPHOPBHVSA-N 387.277 4.257 0 40 GIAB CC(=O)Nc1ccc(C2=N/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1 5722601 BGIQFOXWISVDGS-SXGWCWSVSA-N 375.211 4.296 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2nc3ccc(NC(C)=O)cc3o2)cc1 6355899 ULKMGNZBRGNDGR-CYBMUJFWSA-N 381.432 4.317 0 40 GIAB Nn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1cccc(Cl)c1 6391716 AJNTVBMXFUUYBW-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB CCOc1ccc(N(CC(=O)c2ccc(OC)c(OC)c2)C2=NCCCC2)cc1 6870345 MWPQMXGASPKSIW-UHFFFAOYSA-N 396.487 4.374 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(Cl)c1 6947424 QJRKYMZCGSKFPY-UHFFFAOYSA-N 393.192 4.429 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)c(Cl)c1 7055672 YPXOCXNUGISOGG-UHFFFAOYSA-N 383.828 4.321 0 40 GIAB O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(Br)c1 7069778 UUZIRAHZPWYFAG-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 7319264 CHAYRXZJAZXJRB-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)CSc1ccc2ccccc2c1)N(C)C 8088781 KOURUEMGPPOODZ-OAQYLSRUSA-N 394.540 4.360 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)Oc1ccccc1 8090312 BLAQKDFFIGELNU-MRXNPFEDSA-N 396.516 4.477 0 40 GIAB O=C(Nc1cc2c(cc1[C@H](O)c1ccc(Cl)cc1)OCCO2)c1ccco1 9592451 IKRNXEANVJCDTR-LJQANCHMSA-N 385.803 4.038 0 40 GIAB CN(C(=O)c1ccccc1C(=O)OCCOc1ccccc1)c1ccccc1 9702896 XZYIDHLYXAMOHX-UHFFFAOYSA-N 375.424 4.199 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11418060 LOYJGQFQTLZCNX-GFCCVEGCSA-N 376.815 4.012 0 40 GIAB O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cc(F)ccc1F 11418197 IQTXIGNAVLNRCO-UHFFFAOYSA-N 384.260 4.391 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 12137474 VVRAVMMPYXBCNJ-NRFANRHFSA-N 380.488 4.417 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)c3ccccc3F)cc2)on1 12158850 ZAWXOLIKPTZNIT-UHFFFAOYSA-N 388.402 4.176 0 40 GIAB Cc1ccc2c3c([nH]c2c1C)CCN(C(=O)C[C@@H](C)n1nc(C)c(C)c1C)C3 12325748 XQLFRASZMYMASP-CQSZACIVSA-N 378.520 4.443 0 40 GIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NCc2cccnc2)cc1 12419397 GFRWMFBXOJMRSG-UHFFFAOYSA-N 395.440 4.083 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC([C@@H](O)c2ccccc2)CC1 12744621 QMOWYRMYABJRIS-QFIPXVFZSA-N 380.513 4.201 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2Br)N1C[C@@H]1CCCO1 12772826 VIJPDXDSBHCYDM-UGSOOPFHSA-N 387.277 4.195 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccc(CN2CCCC2=O)cc1 12798952 GARUJWKZIWPGGM-UHFFFAOYSA-N 394.805 4.316 0 40 GIAB COc1cc(CCC(=O)N[C@H](C)c2cccc(Br)c2)cc(OC)c1 12983499 WAMPUVLBEAVCHE-CYBMUJFWSA-N 392.293 4.276 0 40 GIAB COc1ccc2cc(CNc3ccc(N4CCCCC4)cc3C)c(=O)[nH]c2c1 13565085 WZPRIVJTYOKOFW-UHFFFAOYSA-N 377.488 4.448 0 40 GIAB O=C(Nc1cccc(-n2cnnn2)c1)c1ccccc1SCc1cccs1 14201205 RMQRCMUPIIGKAO-UHFFFAOYSA-N 393.497 4.268 0 40 GIAB O=C(CSCc1ccc(F)cc1)Nc1ccc(N2CCCC2=O)c(Cl)c1 14802653 BJFNSZXHSZFLRK-UHFFFAOYSA-N 392.883 4.478 0 40 GIAB O=c1/c(=C\c2c(Cl)cc(Cl)c(O)c2Cl)sc2nc3ccccc3n12 16545570 KAHKCHVUDMTLRG-LFYBBSHMSA-N 397.670 4.123 0 40 GIAB CCOc1ccc(-n2c(-c3ccc4c(c3)OCCO4)c[n+]3c2CCCCC3)cc1 16852103 LGPCAMHDWQLQMJ-UHFFFAOYSA-N 391.491 4.328 0 40 GIAB COCCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 16942729 GKGLUEXPYWFQHR-UHFFFAOYSA-N 394.866 4.271 0 40 GIAB O=C(c1cscn1)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19341757 TVFSSLOSMXBSGN-UHFFFAOYSA-N 380.395 4.058 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2Cc2cccc(F)c2)c1C 19558572 QOWTWJKHAXISOU-IBGZPJMESA-N 395.482 4.291 0 40 GIAB Cc1cc(C)n([C@H](C)CC(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)n1 19573157 IRZHSXUPNCUNRM-CQSZACIVSA-N 382.489 4.148 0 40 GIAB COCc1ccc(C(=O)N2CCCCC[C@H]3N[C@H](Cc4ccccc4)C[C@@H]32)cc1 19712956 BWWVSDSXMBJTAI-SMIHKQSGSA-N 392.543 4.191 0 40 GIAB Cc1cc(NC(=O)c2cc(Br)ccc2Cl)cc(C(=O)O)c1O 20138479 XLKNJBVVKXNNJJ-UHFFFAOYSA-N 384.613 4.067 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccc(Cl)c1 20437123 FAGAQCQSYADSFD-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB C[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 20930330 SCMHMXBLMVEBDV-HNNXBMFYSA-N 391.437 4.237 0 40 GIAB NC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1 22258168 LJDOFRCFUNJLCK-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB Nc1nnc(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)s1 24754177 NFXOJXDFQCNAHD-UHFFFAOYSA-N 387.921 4.464 0 40 GIAB Cc1cccc(-c2nnc([C@@H](C)N3CCC(C(=O)Nc4ccccc4)CC3)o2)c1 24856354 XKBZSFLOURXELL-QGZVFWFLSA-N 390.487 4.457 0 40 GIAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3c(C)noc3C(C)C)c2)c1C 25988591 SPFXRSOQPSZDHZ-UHFFFAOYSA-N 396.447 4.030 0 40 GIAB CC(C)(CNC(=O)c1cccc(Br)c1)N1CCc2ccccc2C1 29160784 AHLIJNGTSBDWOW-UHFFFAOYSA-N 387.321 4.016 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC(C)C)c(F)c1 32579507 PYTYVPGFMQVDNM-UHFFFAOYSA-N 399.495 4.174 0 40 GIAB CCOc1ccccc1C(=O)Nc1cccc(CN(CC)C(=O)C(F)(F)F)c1 36395743 UTXJKMSESRADAL-UHFFFAOYSA-N 394.393 4.248 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1OC(F)(F)F 40012277 DSFNUMFSLVFDRH-KRWDZBQOSA-N 390.361 4.488 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2cccc(OC(F)(F)F)c2)c1 44017874 YZXJLGLKZUWTRE-LLVKDONJSA-N 381.354 4.426 0 40 GIAB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 44367278 PLBQIJSMWDQVIQ-KBPBESRZSA-N 382.460 4.110 0 40 GIAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 44851449 FLEVPMZVWCBUAT-UHFFFAOYSA-N 398.522 4.185 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN[C@H](C)c2ccc(F)cc2F)cc1 57452003 HAUFWTMVOGKTBA-OAHLLOKOSA-N 384.430 4.057 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)o1 57465307 JZOQHYNJTGIGTI-YLJYHZDGSA-N 376.456 4.327 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C)c(F)c2)c(-c2cccc(Cl)c2)n1 57527668 QFXYOYKCXKIHFY-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB CC(C)COC[C@H](NC(=O)COc1ccccc1C(F)(F)F)c1ccco1 58183976 JDWSNTWJWOTINU-HNNXBMFYSA-N 385.382 4.207 0 40 GIAB CCOc1ccc(C(=O)NCc2cccc(Br)c2)cc1OCC 71860810 BUMGRNLHVSKHCB-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB CC(C)(C)c1nc2cc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)ccc2o1 71998366 BDGSTMGFOYFVJJ-SFHVURJKSA-N 381.407 4.396 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(Cl)c4)n3)C2)n1 72349918 LJEKCHDSZJWFLO-MRXNPFEDSA-N 380.879 4.155 0 40 GIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)COc2ccccc2)n1 72379022 GRRCRAIRCPUTBA-FQEVSTJZSA-N 390.487 4.133 0 40 GIAB O=C(NCc1cccc(F)c1)c1cc(-c2ccc(Br)cc2)on1 72427596 IAJKZPOLYMYNHY-UHFFFAOYSA-N 375.197 4.173 0 40 GIAB O=C(Cc1ccccc1Cl)NC1(c2nc(-c3ccncc3)no2)CCCCC1 77197428 OOXFAHGSZJJXNW-UHFFFAOYSA-N 396.878 4.303 0 40 GIAB CCO[C@@H](C)c1noc(CN2C[C@H](c3ccccc3Cl)OCC2(C)C)n1 78824318 SHNVFCGKMYTACO-XJKSGUPXSA-N 379.888 4.173 0 40 GIAB CCOc1cc([C@H](N)c2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)ccc1OC 95534454 ZAYJQFARNGZEGU-IBGZPJMESA-N 380.492 4.225 0 40 GIAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1scnc1Br 95992971 CXHKVWZLLPETHA-UHFFFAOYSA-N 399.273 4.497 0 40 GIAB CCOc1ccc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1 96121600 COGIPWPGOHMKTE-UHFFFAOYSA-N 381.501 4.318 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 102792192 MWBXKBIMQLGHAH-FHWLQOOXSA-N 382.548 4.073 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 113936150 PQEGQGSGPSNRAC-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 118918733 ZXXJWQGLXHCSFH-DGUGNSGZSA-N 390.520 4.375 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 222449172 LTLKUZDDKHUULB-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCCCN2CCCc3ccccc32)ccc1Cl 222858912 WRHKXLHRBRRNSL-KRWDZBQOSA-N 386.923 4.375 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222965104 XCCSNOOPIKOALH-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCC1(c2ccccc2)CCOCC1 223765531 VNHHYBRXRNDURO-JOCHJYFZSA-N 381.516 4.325 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225730342 WLHJDKTUBYZWRR-GCJKJVERSA-N 376.541 4.331 0 40 GIAB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C(=O)OCC 225792980 XECPZYGFHALVOA-NRFANRHFSA-N 379.497 4.432 0 40 GIAB COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1Cl 243535701 OFYGSPUCXNSRTF-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB Fc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306136671 PZMRNTWOBAQDFQ-HXUWFJFHSA-N 387.462 4.310 0 40 GIAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1 408573241 NBUJXHBVBIDCTP-WYMLVPIESA-N 378.453 4.482 0 40 GIAB C[C@H](NC1CCN(Cc2coc(-c3ccccc3)n2)CC1)C1CC(F)(F)C1 529539155 SZRLDZPMXGUELN-HNNXBMFYSA-N 375.463 4.329 0 40 GIAB O=C(c1cocn1)N1CCC[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1 585138271 AFVHAIDDXPGWJN-HNNXBMFYSA-N 376.338 4.061 0 40 GIAB C[C@H]1[C@@H](C(=O)O)CC[C@@H](C)N1Cc1coc(-c2ccccc2C(F)(F)F)n1 634693382 WSUHWUQQFBGSPV-DYEKYZERSA-N 382.382 4.434 0 40 GIAB C[C@H]1CCN(C(=O)c2c3ccc(Br)cc3nn2C)c2ccccc21 1125001704 JAXMSWJEWBRNNG-LBPRGKRZSA-N 384.277 4.490 0 40 GIAB COc1ccc(NC(=O)c2ccco2)c(NC(=O)CSc2ccccc2)c1 814756 JFPAGJJWQNIZAK-UHFFFAOYSA-N 382.441 4.271 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C 869889 QFNPPIOJFDGAEB-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCc2ccccc21)OCO3 930023 JPRIZIMHCPNJLA-UHFFFAOYSA-N 392.480 4.343 0 40 GIAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 1019990 VETKRHLWBWRSLS-KRWDZBQOSA-N 390.420 4.008 0 40 GIAB CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=S 2146558 OSKBQLCUYSVAAB-AZUAARDMSA-N 375.497 4.021 0 40 GIAB biogenic CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1 2352451 YYMYTWVOSPOYQZ-UHFFFAOYSA-N 392.937 4.335 0 40 GIAB CCN(CC)c1ccc(-c2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1 2395525 KMVIBCQMVGJUTC-UHFFFAOYSA-N 379.489 4.375 0 40 GIAB Cc1ccnn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731198 KFUPFHIAEKWUED-CYBMUJFWSA-N 399.911 4.294 0 40 GIAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 2749876 LJOFPCFJWXGLCP-UHFFFAOYSA-N 395.436 4.491 0 40 GIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCCC1 3237867 SHAZNZGHAYMWPS-UHFFFAOYSA-N 392.908 4.280 0 40 GIAB O=C(/C=C/c1cnc2ccccc2n1)OCCOc1cccc(Br)c1 3288512 UKMLLPYTSSRXPI-CMDGGOBGSA-N 399.244 4.028 0 40 GIAB Cc1cccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1 3347250 QFEKEXZLWVYCLN-SFHVURJKSA-N 390.468 4.132 0 40 GIAB CCCCC1CCC(C(=O)Nc2c3c(nn2C(C)(C)C)C[S@@](=O)C3)CC1 4105939 RSZZBFVTHVZEDD-JZOGHIHUSA-N 379.570 4.336 0 40 GIAB COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC(C)(C)NC2(C)C 4275282 QBTWASZCZSNHPK-UHFFFAOYSA-N 390.480 4.086 0 40 GIAB COc1ccc(-c2nnc(SCCCOc3ccc(F)cc3)o2)c(OC)c1 5392105 WCAGCDCMGULTFZ-UHFFFAOYSA-N 390.436 4.454 0 40 GIAB FC(F)Oc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1 5939203 WPESIMXNTMFNFU-UHFFFAOYSA-N 391.487 4.239 0 40 GIAB COc1ccc(-c2ccnc(SC(=O)c3cc(OC)cc(OC)c3)n2)cc1 6182094 RYZGZALZPBGVES-UHFFFAOYSA-N 382.441 4.102 0 40 GIAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 6344144 ROOGOHMWIWMXCW-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 6462777 OBUYFDJCBLJXAE-UHFFFAOYSA-N 388.899 4.056 0 40 GIAB c1ccc(Cn2c(SCc3nnc(-c4ccco4)o3)nnc2C2CC2)cc1 6531901 KPOYJXAIDRRYBV-UHFFFAOYSA-N 379.445 4.139 0 40 GIAB CC(=O)NC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1ccc(F)cc1 6614370 BCPWNZOMRXNGPY-NKFKGCMQSA-N 393.201 4.387 0 40 GIAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1ccc(Cl)cc1 6808705 NESLCNAOXSVTDM-UHFFFAOYSA-N 395.890 4.270 0 40 GIAB O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(Cl)cc1 6881730 NKXWZQLROPAQAQ-UHFFFAOYSA-N 392.640 4.063 0 40 GIAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)ccc1C 7428273 QJVAVOKJUJKQHW-UHFFFAOYSA-N 393.461 4.245 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(F)c1 8310434 MUVQOKQZBUNZGE-LJQANCHMSA-N 384.451 4.071 0 40 GIAB Cc1cc(C)c2c(=O)cc(CSc3nnc(-c4ccccc4)n3C)[nH]c2c1 8617295 ZGWOWEUETNVCFL-UHFFFAOYSA-N 376.485 4.233 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)c(C)n1C1CC1 8748878 KBFRIDSJXGHHLJ-UHFFFAOYSA-N 384.480 4.349 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)CCc3ccccc3)ccc21 8958910 DCNZIWCVVQQLMD-UHFFFAOYSA-N 380.488 4.420 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)cs2)N(C)C)cc1 8993943 IQAUQADVXHOEEF-HXUWFJFHSA-N 380.513 4.456 0 40 GIAB Cc1ccccc1OCCN(C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9792246 AIEXMBRUFJQJMI-QFIPXVFZSA-N 398.503 4.184 0 40 GIAB Cc1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2)cc1 11024030 OJQKXHXJMFWTEJ-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)Nc1ccc2[nH]c(=O)[nH]c2c1 11167687 OKFCELHKMAEQSJ-JXMROGBWSA-N 379.416 4.376 0 40 GIAB CCCc1n[nH]c(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n1 11466061 HGZDZUVHNAMSGV-OAHLLOKOSA-N 396.516 4.456 0 40 GIAB C[C@@H](Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1cc(F)ccc1F 12104982 WYEMUNLUIUDEQD-LLVKDONJSA-N 380.464 4.325 0 40 GIAB C[C@H]1C[C@@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)CC3)cc2N1 12160806 RUUDAUZDDNZMRE-GUYCJALGSA-N 398.473 4.477 0 40 GIAB O[C@@H](CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 12292046 CSTQJPJUMCOHAR-SFHVURJKSA-N 399.840 4.376 0 40 GIAB CC(C)Oc1cc(CCC(=O)N2CCCc3c(Cl)cc(Cl)c(O)c32)on1 12325893 FTIZYOHONKODDN-UHFFFAOYSA-N 399.274 4.386 0 40 GIAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(Cl)cccc3s2)on1 12422319 AFYZIJQMXUCNIQ-NSHDSACASA-N 377.853 4.072 0 40 GIAB Cc1cn2c(/C=C/C(=O)NCCOc3ccc4ccccc4c3)c(C)nc2s1 12559461 QSASERQHPBBMCI-MDZDMXLPSA-N 391.496 4.374 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](Nc1cccc(CO)c1)c1ccccc1 12795342 IZXOXFMOXDVDLK-JOCHJYFZSA-N 376.456 4.288 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)COc1ccc(Br)cc1 12862923 ZJIVALAGFUFTME-OAHLLOKOSA-N 380.307 4.425 0 40 GIAB COc1cc(Cl)c(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1OC 12887353 WJGHKWKOKHRENV-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB CCCCOc1ccc(NC(=O)CN2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 13564488 OYNFLOAXQMPSGD-FQEVSTJZSA-N 395.547 4.323 0 40 GIAB CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc(OC)c1 13777645 JWVSUCHWRVIVFQ-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB Cc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 15398063 LMWYNOBJJKDTSI-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2OC)cc1 15953630 DQOKXAPRQQEBJF-ODGPQVTHSA-N 395.499 4.212 0 40 GIAB biogenic C[C@@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)Nc1cccnc1Cl 16772263 FPIUXMFYKCPMBL-GFCCVEGCSA-N 397.862 4.279 0 40 GIAB Cc1cc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c2c(C)nn(C)c2n1 17077864 KSBXHZJXDHUGCX-UHFFFAOYSA-N 380.782 4.092 0 40 GIAB CCCc1nnc(NC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)s1 18890147 QEJOFOIRCPCYIK-UHFFFAOYSA-N 378.910 4.449 0 40 GIAB COc1ccccc1CNc1ncc(-c2cccc(F)c2)c(-c2nccn2C)n1 19291717 ATUDGKMEVNCJLG-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCc1cc(-c2ccco2)on1 19363664 HMPYBBRVMNZWJD-UHFFFAOYSA-N 381.363 4.233 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCCN(C(=O)CC(C)C)C1 19446329 VSYIHTHVOPVKNV-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CC(C)c1csc(NC(=O)c2cc3nccc(-c4ccc(F)cc4)n3n2)n1 19715619 MUFURIPJUSEZIW-UHFFFAOYSA-N 381.436 4.368 0 40 GIAB CCOC(=O)c1cnc2ccc(F)cc2c1Sc1nnc(-c2ccncc2)o1 19897621 YAUYCRLEEGYNDZ-UHFFFAOYSA-N 396.403 4.147 0 40 GIAB CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)CC1 20035767 VMGDOQCDZXJVNY-UHFFFAOYSA-N 393.531 4.309 0 40 GIAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)c1 20143384 ZATBPDVVDDBMKL-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB CC(C)Oc1ccc(CNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 20492652 QGTYBPVZQLXHBP-UHFFFAOYSA-N 388.316 4.400 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4F)c3)nn12 20609622 WRQINTNNEAHXJK-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB COc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)c(OC)c1 21595255 GNRPYSHBEHDHCM-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(C(=O)OC(C)(C)C)CC1)C2 22008253 RXHKMJKBJYEQLX-INIZCTEOSA-N 389.492 4.096 0 40 GIAB in-vitro C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)Cc3ccc(Cl)cc3)n2)C1 22293995 RGJVVOGUBMYIDI-KBPBESRZSA-N 377.941 4.456 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1 22527213 DEKGITNGVNRVBV-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB C[C@@H](NC(=O)CSCCOc1cccc(Br)c1)c1ccccc1 24066700 COQSRRHITCPDSY-CQSZACIVSA-N 394.334 4.439 0 40 GIAB COC(=O)C1=C(C)Nc2nc(=S)[nH]c(O)c2[C@H]1c1ccc(Cl)cc1Cl 28465914 XCVMKOOGGNGTMV-NSHDSACASA-N 398.271 4.156 0 40 GIAB COc1ccc(Br)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1 28577560 SFWATEQIUMZJCD-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB COc1ccc([C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c2nccn2C)cc1 29132299 RVXLPNKYQYRJBY-NRFANRHFSA-N 388.471 4.046 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955126 AZBNWSSXTKIEBM-UHFFFAOYSA-N 396.878 4.241 0 40 GIAB O=C(COc1cccc(-c2nc(-c3ccccc3)no2)c1)NC1CCCCC1 33012324 WDOVRTHTFHBJQC-UHFFFAOYSA-N 377.444 4.231 0 40 GIAB O=C(NCCCN1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl 36699955 QNJDYKYVGYHOOF-IBGZPJMESA-N 393.314 4.187 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 40089879 DFHAEBUCANARHU-SFHVURJKSA-N 393.487 4.345 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccs1 40128046 BBBWHVCFCPMXGF-UHFFFAOYSA-N 376.481 4.271 0 40 GIAB O=C(Cc1cn2ccsc2n1)Nc1nc(-c2ccc(Cl)s2)cs1 40159990 QWXMRGUXHMWDJV-UHFFFAOYSA-N 380.907 4.415 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Br)cc2F)CC1 44713521 ZDFQZYWERRIWKC-UHFFFAOYSA-N 386.261 4.418 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)C2CCCC2)ccc1C 44883913 YXTHJYWWLYRSTR-UHFFFAOYSA-N 386.517 4.119 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1cc(Cl)c[nH]1 48237824 OCKKYFXTFMRACC-UHFFFAOYSA-N 391.302 4.455 0 40 GIAB Cc1ccc2nc(C)c(C(=O)Nc3ccc(OCC(F)(F)F)nc3)cc2c1 48250791 KRTZCCMVCSAONJ-UHFFFAOYSA-N 375.350 4.440 0 40 GIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc(-n2cccn2)nc1 48264037 TUZQQVHNFLTYKL-UHFFFAOYSA-N 395.875 4.220 0 40 GIAB Cc1nc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)sc1CC(N)=O 48279865 QECODHAWECSXOU-UHFFFAOYSA-N 394.521 4.026 0 40 GIAB COc1c(C)cnc(CNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)c1C 50770274 DPWSBSZNYMAXSA-UHFFFAOYSA-N 375.881 4.347 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2C)cc1C 51318250 XZMCYWPPUNEXAD-UHFFFAOYSA-N 388.393 4.141 0 40 GIAB COc1ccccc1N1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1 54219973 YLWJPNMXDGZSOY-UHFFFAOYSA-N 392.499 4.247 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)c1 57315873 SSTAOPYWIQYHLD-UHFFFAOYSA-N 379.485 4.459 0 40 GIAB O=C(Nc1ccc(Cl)cc1C(=O)NC1CC1)c1ccc(-n2cccc2)cc1 58017504 IOBLPMLJXMPMLG-UHFFFAOYSA-N 379.847 4.275 0 40 GIAB Fc1ccc(OCc2noc(CN3CCC[C@H]3CCc3ccccc3)n2)cc1 58277676 HVYZZCYLVZREDZ-IBGZPJMESA-N 381.451 4.385 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 58354768 WBLGXHPVLVQMPX-KRWDZBQOSA-N 395.356 4.042 0 40 GIAB CC(C)(C)c1nc(C(C)(C)NC(=O)c2cnc(-c3ccccc3F)s2)no1 63958558 WKOGDZMDHDJFJF-UHFFFAOYSA-N 388.468 4.295 0 40 GIAB O=C(CSc1nccn2nc(-c3cccs3)cc12)NCc1ccc(F)cc1 67290160 BPYINTUCCGZXFX-UHFFFAOYSA-N 398.488 4.005 0 40 GIAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCC2)C1 72395914 WMNKQLBFWFEHDB-QHCPKHFHSA-N 381.520 4.045 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 72427465 VWIMSLHKFMQGFE-UHFFFAOYSA-N 392.640 4.451 0 40 GIAB CSCC[C@H](NC(=O)c1cccc2cccnc12)c1nc2ccccc2[nH]1 83992674 WFZOPDISJIBLOU-SFHVURJKSA-N 376.485 4.335 0 40 GIAB C[C@H]1CN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)C[C@@H](C)O1 84706353 PVDPEGNRIXQXPA-IYBDPMFKSA-N 376.903 4.378 0 40 GIAB CCCC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 95987716 GXTDHRMLOMDASE-KUHUBIRLSA-N 388.895 4.013 0 40 GIAB Cn1cc(CN2CCOC[C@H]2c2nc(-c3cccc(F)c3)c[nH]2)c2ccccc21 96112668 NVHLEWBOHQNRLS-QFIPXVFZSA-N 390.462 4.281 0 40 GIAB biogenic,in-vitro CCOc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@H](c2ccccn2)N(C)C)CC1 100750196 DEPWMDAOCPZFAD-SELNLUPBSA-N 395.547 4.319 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccccc2F)cc1Cl 219579074 BSZZQPNJPFCBBK-INIZCTEOSA-N 379.815 4.452 0 40 GIAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222902176 KLFCZPCBXWHOKM-IBGZPJMESA-N 394.559 4.123 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223635007 PTPYLMHPBIWEBT-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1cccc(CN2CCCC2)c1 224623480 ZYQCHRBJCLVREE-IBGZPJMESA-N 380.532 4.490 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccccc3Cl)ccc21 225156509 QLLBGBURPMNMFP-UHFFFAOYSA-N 376.865 4.315 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(OC)c(OC)c1 225160523 QSCBBWKVYSBCJM-FQEVSTJZSA-N 383.488 4.056 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225232969 OPHWKEFMNDDXAC-MOPGFXCFSA-N 398.522 4.317 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3cccc4c3CCCC4)n2)cc1 225480888 JTYPWNSMDITDGO-MRXNPFEDSA-N 391.471 4.008 0 40 GIAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 225589978 MIPXHDQNLKYFCA-GFCCVEGCSA-N 379.715 4.249 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccnc(-c2ccco2)c1 225656604 CZILMWWHUVQOHH-UHFFFAOYSA-N 377.227 4.344 0 40 GIAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)no1 226097148 ZLHVHNCYGFTALH-UHFFFAOYSA-N 385.851 4.455 0 40 GIAB CCOC(=O)c1cccc(NC(=O)COc2cc(C)nc3c(C)cccc23)c1 227149193 UCACUJMGVCEPMV-UHFFFAOYSA-N 378.428 4.046 0 40 GIAB COCC[C@H]1CCOC12CCN(C(=O)c1cc3cc(Cl)ccc3o1)CC2 247828366 GSVMUVDWJYHZEB-HNNXBMFYSA-N 377.868 4.134 0 40 GIAB Cc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257235150 GWRAWGTZKYPHPJ-FQEVSTJZSA-N 390.483 4.359 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3-c3ccccn3)N21 260766230 JKOOCAAOTJKZHR-XPGWFJOJSA-N 375.501 4.247 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)N=C2S[C@H](C)CN21 260778125 RBQBGYKQJXGKIV-IPHXSNPTSA-N 390.512 4.470 0 40 GIAB Cc1cccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccc(F)cc4)C2)OC3)c1 306125431 CQPAMJDHTGFXDH-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB Oc1nc(CSc2nnc(-c3ccccn3)o2)nc2sc3c(c12)CCCC3 408581982 KNEWPWCKJJGTHC-UHFFFAOYSA-N 397.485 4.013 0 40 GIAB CC(C)S(=O)(=O)c1cccc(-c2nc(Cc3ccccc3Cl)no2)c1 546021117 YZURLOWEXGARRW-UHFFFAOYSA-N 376.865 4.163 0 40 GIAB O=C(NCCc1nc(COc2ccc3ccccc3c2)no1)C1CCCCC1 546344029 LYXKIXRWXUJWHD-UHFFFAOYSA-N 379.460 4.041 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@H](c1ccsc1)n1cccn1 575614238 QCLWVJGUGJALLY-OAHLLOKOSA-N 396.299 4.036 0 40 GIAB Cc1ccnc([C@H](C)NCc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)c1 585081888 UYMYEPUSPKJBAQ-INIZCTEOSA-N 392.469 4.011 0 40 GIAB CNC(=O)c1cc(Oc2cccc(NC(=O)N3CCCC4(CC3)CC4)c2)ccn1 626572111 WRCAYMWJLQYCPX-UHFFFAOYSA-N 394.475 4.032 0 40 GIAB O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@H](C3CCC3)C2)cc1 668454247 WSYUZUIQSJVWIL-NRFANRHFSA-N 391.515 4.313 0 40 GIAB Cc1c(F)cccc1NC(=O)c1nnn(-c2ccccc2F)c1-c1ccncc1 675008396 VWVPBMNPZIKQRQ-UHFFFAOYSA-N 391.381 4.168 0 40 GIAB Cn1c(=O)cc(C(=O)NC2(c3ccc(F)cc3F)CCCC2)c2ccccc21 1116407125 IEMLYZUZNSBLMU-UHFFFAOYSA-N 382.410 4.016 0 40 GIAB O=C(N=[S@@]1(=O)CCc2ccccc21)c1ccc(OC(F)(F)F)c(Cl)c1 1538074140 JHQFQESNYLXMIA-RUZDIDTESA-N 389.782 4.462 0 40 GIAB COc1ccccc1C(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 1538219057 GBTXXGPATWOJRH-FQEVSTJZSA-N 388.458 4.319 0 40 GIAB O[C@H]1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242855 VZVRAKDGEHDQGO-BJESRGMDSA-N 379.548 4.374 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1F 684277 GBGPQQVBLGUOLU-IBGZPJMESA-N 396.447 4.234 0 40 GIAB COc1cc(SC)ccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 865047 KQKLHZNPSHODJI-UHFFFAOYSA-N 376.909 4.033 0 40 GIAB COc1ccc(C[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)O)cc1 976088 HNUOBBLJTKTPON-GFCCVEGCSA-N 382.243 4.274 0 40 GIAB COc1ccccc1[C@@H](CCNS(=O)(=O)c1ccc(C)cc1)c1ccco1 1254186 XNXAQQDNYMTRES-LJQANCHMSA-N 385.485 4.097 0 40 GIAB CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1 1342776 FIIBZXMENRGGGM-UHFFFAOYSA-N 377.513 4.259 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1 1360505 NFLVQCWLUYVQSG-IBGZPJMESA-N 391.471 4.084 0 40 GIAB Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)NCc1ccccc1 1379077 ZHLKHOSOEZHULD-UHFFFAOYSA-N 385.876 4.287 0 40 GIAB CCC[C@H](C)NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 2640442 VGAALHKOFXZJEV-KRWDZBQOSA-N 391.471 4.001 0 40 GIAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1cccnc1Cl 2655484 FUUUOIMZDRRSNK-UHFFFAOYSA-N 382.803 4.323 0 40 GIAB Oc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 3360167 DUDBFWASZFWKNI-UHFFFAOYSA-N 388.496 4.391 0 40 GIAB NC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCCCC2 4176849 RJBXOIWAKAVHJW-UHFFFAOYSA-N 393.306 4.131 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cccc(Cl)c2)N3)C1 4524996 PHGXUALQJBAPFT-HNNXBMFYSA-N 391.880 4.345 0 40 GIAB CN(C)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1 4866978 CPQGMYVMHXXUTJ-UHFFFAOYSA-N 382.533 4.324 0 40 GIAB Clc1ccccc1Cn1nnc2c(N3CCCc4ccccc43)ncnc21 4922139 VMLLGASWBVLMDX-UHFFFAOYSA-N 376.851 4.007 0 40 GIAB Cc1ccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 5021991 KLNVCBHUKYRDSF-NBVRZTHBSA-N 380.469 4.450 0 40 GIAB O=c1nc(SCc2cccc(Cl)c2)c2c(n1Cc1cccnc1)CCC2 5264435 RWZFVZUIAADZKT-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc2ccccc12 5777272 ADDOVZSSPRFNTM-LDADJPATSA-N 376.799 4.160 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1C 6146782 JZXRAFMBBNCGPR-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1cc(C)c(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC 7050738 CQMWDMACHVWZOS-UHFFFAOYSA-N 377.506 4.355 0 40 GIAB CCOc1cc2c(cc1CN[C@@H](C)c1ccc(-n3ccnc3)cc1)O[C@H](C)C2 7984343 ITQOEDQDJZSWPF-SJORKVTESA-N 377.488 4.445 0 40 GIAB C[C@@H]1Cc2cc(-c3csc(-c4ccsc4)n3)ccc2N1S(C)(=O)=O 8102871 XVMLWRAWMBHYLW-LLVKDONJSA-N 376.528 4.249 0 40 GIAB C[C@@H](NC(=O)CNC(=O)Cc1cccc2ccccc12)c1cc2ccccc2o1 8239078 CMHVTAJNKGQGEX-MRXNPFEDSA-N 386.451 4.122 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)cc2)n1 8427810 WHCZATLACFJLRB-FQEVSTJZSA-N 394.544 4.118 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(CCc1cccs1)Cc1cccs1 9547307 ZINZFMDYQNCBHO-LJQANCHMSA-N 385.510 4.221 0 40 GIAB COc1ccc(CN(C)C(=O)COc2cc(Cl)ccc2Cl)c(OC)c1 10024235 REFMPSUHAPZGCT-UHFFFAOYSA-N 384.259 4.048 0 40 GIAB C[C@H](NC(=O)[C@H](c1ccccc1)C1CCCCC1)c1nc(-c2cccnc2)n[nH]1 12114739 RKSZLFSJGIKTHJ-OXJNMPFZSA-N 389.503 4.408 0 40 GIAB Cc1ncsc1C(=O)N1C[C@@H](c2cc(C(F)F)[nH]n2)[C@H](c2ccccc2)C1 12129230 IRZRJHKXHNYLMV-UONOGXRCSA-N 388.443 4.136 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)c1 12178841 REXZRYFNPAXFSW-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB O=C(CS[C@H]1CCc2ccccc2N=C1O)NCCc1c[nH]c2ccccc12 12322552 IEXBFVFGCJCRQV-FQEVSTJZSA-N 393.512 4.163 0 40 GIAB CC(C)Cc1nc2oc3c(=O)n(CCc4ccccc4)cnc3c2c2c1CCC2 12324825 WNKUELYEBDKJBG-UHFFFAOYSA-N 387.483 4.468 0 40 GIAB CC(C)(C)C1CCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)C2CC2)CC1 12326670 AXUPRLXFRROECP-QFIPXVFZSA-N 384.564 4.167 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)co2)cc1 12752809 UJIRGYVRNFYQOE-MRXNPFEDSA-N 375.428 4.316 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c1 12763519 VLQGFEJRKFLZNE-ACGJQVIASA-N 397.471 4.098 0 40 GIAB O=C(N[C@H]1CCCC[C@@H]1C(F)(F)F)c1nn(-c2ccc(F)cc2)c2c1CCC2 12764383 QVIAIGPTBZATEO-HOTGVXAUSA-N 395.400 4.351 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1 12903648 GKHYMMBURIORQQ-KRWDZBQOSA-N 382.529 4.028 0 40 GIAB O=C(Nc1ccccc1Cl)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12908495 IWBDTLZKJHCDDF-FRXJQHJJSA-N 386.923 4.486 0 40 GIAB COc1ccc2cc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)c(C)nc2c1 12989843 SYMRNNJPAFLVRK-UHFFFAOYSA-N 388.467 4.287 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)c3ccc(COC(C)C)cc3)CC2)cc1 13013853 FDHIVAJUDUNIEW-UHFFFAOYSA-N 395.499 4.355 0 40 GIAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1)Nc1ccccc1 13814167 FHFBPLPSTLMVAQ-YMPZKCBVSA-N 382.479 4.133 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 13865563 KYPOGQGOTPTITA-OAHLLOKOSA-N 397.283 4.219 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCCSc2ccccc2)c1 14233995 LHEWCSYBXGYYRQ-UHFFFAOYSA-N 398.557 4.215 0 40 GIAB COc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)c1 14609730 LDOFMZVIRXEXEA-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB CC(=O)c1ccc(N2CCN(C(=O)c3oc4ccccc4c3C)CC2)c(F)c1 14701650 DRHKIAZMKOADQT-UHFFFAOYSA-N 380.419 4.045 0 40 GIAB COCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 18268306 NSLQXERXJPMRNA-UHFFFAOYSA-N 386.542 4.124 0 40 GIAB Cc1cc2sc(NC(=O)CCc3nc(-c4ccncc4)no3)nc2cc1Cl 19125795 BRSLCJWBWLQFPQ-UHFFFAOYSA-N 399.863 4.274 0 40 GIAB O=c1c2cnc(N3CCCCC3)nc2ccn1-c1cc(Cl)cc(Cl)c1 19958897 SPAMMCJBMPKPIP-UHFFFAOYSA-N 375.259 4.078 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4ccccc4)nc3C2)c(OC)c1 20101864 RKYQHFOEXXJJPU-OAHLLOKOSA-N 389.455 4.459 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(OC2CCCC2)c1 23057247 CEFDLEFHRVGNSZ-LJQANCHMSA-N 386.517 4.463 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCc1cnn(-c3ccccc3)c1)O[C@@H](C)C2 24836746 AJLCJPMBJGRSCD-INIZCTEOSA-N 391.471 4.166 0 40 GIAB C[C@H](NCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc2c(c1)OCCO2 24980696 PUEVZJWYZTVUFY-SFHVURJKSA-N 394.515 4.474 0 40 GIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccccc1SC(F)F)(C3)C2 24992829 GOAGRHCUFUCFRB-LWYUSKRHSA-N 394.487 4.415 0 40 GIAB O=C(CN1CCOCC1)Nc1ccc(NC2c3ccccc3-c3ccccc32)cc1 24993034 KNNLJQRBOZRSCR-UHFFFAOYSA-N 399.494 4.139 0 40 GIAB CC[C@@H](NC(=O)c1cccc(C[S@](C)=O)c1)c1ccccc1OC(F)F 27355762 AUJLJVYEHNBNPX-AKJBCIBTSA-N 381.444 4.048 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](c2ccc(C)cc2)N2CCCCC2)cc1 27581674 QPJBXVPDAXPJGY-QHCPKHFHSA-N 380.532 4.280 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1 27931249 PADZCDKSBAPLRJ-UHFFFAOYSA-N 389.858 4.031 0 40 GIAB Brc1cc2c(cc1C[n+]1ccc(Cc3ccccc3)cc1)OCCO2 29393156 JSSLIROQNGNMEV-UHFFFAOYSA-N 397.292 4.147 0 40 GIAB C[C@@H](NCc1ccc(OCc2ccncc2)cc1)c1ccc(-n2cncn2)cc1 30545435 URYXGVMRBSFYJP-GOSISDBHSA-N 385.471 4.092 0 40 GIAB COc1cccc(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)c1 32117802 VBYFEGOOWXXDBM-UHFFFAOYSA-N 381.379 4.467 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc4cc[nH]c4c3)c(=O)oc2c1C 32123862 RLFPFZAUSCGLNC-UHFFFAOYSA-N 390.439 4.471 0 40 GIAB biogenic COc1ccc(NC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)cc1 32610413 GFMXYEOHOUQFDI-UHFFFAOYSA-N 390.802 4.365 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1 32678715 WWAXBHHWZWIRCE-QFIPXVFZSA-N 398.466 4.436 0 40 GIAB O=c1cc(CN[C@@H](Cc2ccccc2)c2ccccc2)nc2ccc(Cl)cn12 32759579 FFOBEHRENXQWFP-NRFANRHFSA-N 389.886 4.422 0 40 GIAB Cc1occc1-c1nnc(SCCC(=O)Nc2ccnn2C2CCCC2)o1 32871060 TZIFZQAEUFAFGU-UHFFFAOYSA-N 387.465 4.071 0 40 GIAB Cn1nc2c(c1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2 35596716 CCLGMDDSSLBRAM-UHFFFAOYSA-N 377.288 4.199 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc(OC)c1OC 36358813 XZVHNYHMDHTAHS-CYBMUJFWSA-N 397.406 4.161 0 40 GIAB O=C(NCCCN1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1 36699961 CBQYYXBPHMJXEX-LJQANCHMSA-N 393.314 4.187 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)c1ccccc1 40007729 VZSWFLRTWAGIJX-HXUWFJFHSA-N 378.859 4.379 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N(C)Cc1c(F)cccc1Cl 40009579 MBJDJDZXXBSKHE-UHFFFAOYSA-N 391.899 4.350 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2cccc(Cl)c2)on1 40087366 YILPFJDNEODTEZ-UHFFFAOYSA-N 384.819 4.038 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)Nc2nnc(C3CC3)s2)C1 40119128 CAZKFHAMSCAPJM-HUUCEWRRSA-N 399.564 4.215 0 40 GIAB O=c1c2c(-c3ccc(F)cc3)n3ncnc3nc2ccn1C1CCCCCC1 40398299 WAUOUBGKFOQTGX-UHFFFAOYSA-N 377.423 4.141 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)n1 47080963 LAWLOPYUJRDZDF-UHFFFAOYSA-N 388.493 4.395 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)Nc2cccnc2-n2cccn2)cc1 48197868 QLBYTDMQQUZUPG-HXUWFJFHSA-N 391.475 4.425 0 40 GIAB COc1ccc(Nc2c(-c3nc(C)no3)cnc3nc(C)ccc23)cc1OC 49420741 OBVOBMUHHZEHKF-UHFFFAOYSA-N 377.404 4.057 0 40 GIAB CC1(C)CC(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)CC(C)(C)N1 57140406 RVQSPJXVEWGXMI-UHFFFAOYSA-N 396.531 4.133 0 40 GIAB Cn1ccnc1CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 58104641 BEYZOFNYZKCSRD-UHFFFAOYSA-N 382.876 4.065 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)NCCc1cn2c(n1)CCCC2 69719496 RUCYQGADGQGFFD-LEWJYISDSA-N 380.536 4.130 0 40 GIAB COc1cc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)ccc1N1CCCC1=O 69917983 LGLLOKNUMWPCDR-SFHVURJKSA-N 397.450 4.330 0 40 GIAB Cc1cn(-c2ccccc2)nc1NC(=O)c1cn(C)nc1-c1ccc(F)cc1F 70856829 JZBZFNOAPHSUEY-UHFFFAOYSA-N 393.397 4.112 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3ccc(OCC)c(C)c3)sc2c1 72414475 BEDABEZKBZWEPD-UHFFFAOYSA-N 392.502 4.203 0 40 GIAB CC(C)n1cc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O 79501887 UVSWRPAVTLQZMQ-UHFFFAOYSA-N 390.468 4.353 0 40 GIAB Cc1noc(C)c1COc1ccc([C@H]2SCC(O)=Nc3[nH]nc(C)c32)cc1 79502280 KFNXSXKJOFILDB-GOSISDBHSA-N 384.461 4.326 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCOc1cccc(C)c1 82086746 LNDDZCMBAPJUKG-JOCHJYFZSA-N 377.488 4.497 0 40 GIAB CCNC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)nc2ccccc12 89977494 ZQGQIUIOOLWOHI-UHFFFAOYSA-N 387.361 4.256 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2cccs2)s1)c1cc(-c2ccccc2)on1 90613614 MCVQFZIXPASWBB-IBGZPJMESA-N 396.493 4.476 0 40 GIAB CC1CCN(CCc2cccc(NC(=O)CCc3nc4ccccc4[nH]3)c2)CC1 95455581 WLJARMSEEXFALR-UHFFFAOYSA-N 390.531 4.409 0 40 GIAB CSc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCCC2)cc1 96116600 WEDIDDFRRAGNOD-INIZCTEOSA-N 375.519 4.200 0 40 GIAB Cc1nc(C(=O)NCCCc2nc3ccccc3[nH]2)c(-c2ccccc2)s1 96118758 BTIQLJWKVZNVLA-UHFFFAOYSA-N 376.485 4.357 0 40 GIAB CSCc1ccnc(NC(=O)c2c[nH]nc2-c2cccc(OC(F)F)c2)c1 97009851 LUXGPDROYQJPSJ-UHFFFAOYSA-N 390.415 4.188 0 40 GIAB Clc1ccccc1N/C=C/c1nnnn1-c1ccc(Br)cc1 100928545 OBGDPJBAZYXLAI-MDZDMXLPSA-N 376.645 4.161 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1C[C@H]2CCC[C@H](C1)C2=O 103026903 FIQZZFASXVONEO-HUUCEWRRSA-N 379.485 4.397 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c1 136694537 WCLXZTZWKMSKDC-IFZYUDKTSA-N 390.483 4.481 0 40 GIAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 210806505 DSWYEYNLIUIFEC-PYEASBQRSA-N 378.453 4.308 0 40 GIAB CN(C)c1cccc(C(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)c1 219323190 QDIJJNYZIMRJPS-LJQANCHMSA-N 376.472 4.351 0 40 GIAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C)ccc1Cl 222755279 MIFZMUJLYSFEBF-MOPGFXCFSA-N 382.920 4.436 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223761356 XMCWRFNIQFDZJI-GCJKJVERSA-N 398.522 4.480 0 40 GIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 224052652 RGXFWCPGHSVNFL-IBGZPJMESA-N 398.572 4.073 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225711853 DXHKIXHPISJUJQ-FQEVSTJZSA-N 386.923 4.215 0 40 GIAB COc1ccc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)cc1Cl 225739815 WDWIEBCTFZHCEE-AWEZNQCLSA-N 389.952 4.476 0 40 GIAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4Br)OCC[C@@]31C2 257218144 DCAHQLFVFRZURX-LKOZNXPOSA-N 392.337 4.468 0 40 GIAB Cc1ccc2c(C)c(C(=O)N3CC[C@H](O)[C@@H](Oc4ccccc4F)CC3)oc2c1 257328843 XHIIVHXWUCJASW-ICSRJNTNSA-N 397.446 4.233 0 40 GIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)S2)cc1 408776456 OWDIXJLSBBZXHV-NXIIHZOPSA-N 390.892 4.216 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2ccccc2F)cc1 408840617 DQUAIVCIQOSSQN-RCCKNPSSSA-N 387.414 4.454 0 40 GIAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O 409238622 FCLFJDDMRPUBJR-XNTDXEJSSA-N 399.896 4.209 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)[C@@H]3CCc4cncn4C3)cc2)cc1 569637555 PVKBKDCDONZUIW-MRXNPFEDSA-N 377.444 4.275 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCC(=O)c3cccn32)c(-c2nc3ccccc3[nH]2)c1 574147339 GTVMUJMZJNTLOO-FQEVSTJZSA-N 384.439 4.496 0 40 GIAB FC(F)(F)CCN1CCC(NCc2ccc(OC3CCCCC3)nc2)CC1 585085352 NXUQSFAMWCTEQE-UHFFFAOYSA-N 385.474 4.300 0 40 GIAB CCCCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccs1)C2 585107110 PMPLNUGLDKNYFZ-JOCHJYFZSA-N 392.528 4.295 0 40 GIAB CN(CCc1cc(Cl)c2c(c1)OCCCO2)Cc1nc2ccccc2n1C 678887570 USEPGXKLIBGJHD-UHFFFAOYSA-N 385.895 4.063 0 40 GIAB Cc1cc(F)ccc1[C@@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C1(C)C 1195123500 PTPQQIKFCVAAME-IBGZPJMESA-N 395.478 4.035 0 40 GIAB Cc1cc(C)c2oc(N3CCC[C@@H]4[C@H](NC(=O)C(C)(F)F)C(C)(C)[C@H]43)nc2c1 1615058106 FTURZIZKONXYMH-COXVUDFISA-N 391.462 4.209 0 40 GIAB CC(C)c1cc(NC(=O)NCc2ccc3c(c2)COC3)n(Cc2ccccc2)n1 1672722858 QQFZOCYZMOWRJR-UHFFFAOYSA-N 390.487 4.407 0 40 GIAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNC4CCCCC4)[C@@H](C)C[C@H]32)cc1 1775964342 HPJFHMYXZPSPQW-AIZKBTNYSA-N 384.564 4.033 0 40 GIAB biogenic,in-vitro Cc1cnc(Nc2ccnc(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)s1 2037834975 NLNLCFDHTIKBPV-UHFFFAOYSA-N 389.525 4.175 0 40 GIAB O=C(c1ccc(F)c(Cl)c1)N1CCC[C@](O)(COc2ccc(F)cc2)CC1 2037912376 KPKCCQHDPLCZHG-HXUWFJFHSA-N 395.833 4.054 0 40 GIAB CC(=O)N1CC[C@H]2CC[C@@H](CNCc3ccccc31)N2Cc1ccc(Cl)cc1 2037916284 QHTLDTAMAPDHGK-YADHBBJMSA-N 397.950 4.219 0 40 GIAB CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 725276 KRJPCGDXFZRYNL-BIZFCNDTSA-N 383.275 4.353 0 40 GIAB CC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 1465552 UPVPHLIYDALYEY-UHFFFAOYSA-N 384.526 4.066 0 40 GIAB CCOC(=O)c1sc(NC(=O)COc2ccccc2)nc1-c1ccccc1 1518633 ZLRRGZIPKRPHHY-UHFFFAOYSA-N 382.441 4.004 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Oc2ccc3c(C)c(C)c(=O)oc3c2C)cc1 2137450 NADHRHMVBXDICQ-HNNXBMFYSA-N 381.428 4.133 0 40 GIAB biogenic O=C(O)c1ccccc1Nc1cc(Cl)nc(Nc2ccccc2C(=O)O)n1 3165408 WYLLJNGHMPPCRO-UHFFFAOYSA-N 384.779 4.014 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)OCC(=O)c1ccc(Cl)cc1Cl 3246850 CLTWCEDMPYPFJQ-QHHAFSJGSA-N 379.195 4.161 0 40 GIAB Cc1c(NC(=O)c2cc3c(s2)CCCCC3)c(=O)n(-c2ccccc2)n1C 3405924 QCEUAEYRFOBNFI-UHFFFAOYSA-N 381.501 4.067 0 40 GIAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C)CC(=O)Nc1ccc(Cl)cc1 3452750 PCQJXWUBIKIFIV-HNNXBMFYSA-N 395.890 4.391 0 40 GIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(F)cc1Cl 3482300 KMLQOTSCOQMHMO-UHFFFAOYSA-N 398.821 4.312 0 40 GIAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)NC1=S 3667805 UCUGBPDBPWUYFY-AQTBWJFISA-N 396.512 4.132 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1 5391840 PKBAGGVOKKCTLY-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCC(Cc2ccccc2)CC1 5399633 YQAHHJUXDHGFRD-UHFFFAOYSA-N 396.560 4.064 0 40 GIAB C[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1cccc2ccccc12 5657295 DRSKRIMSBWTCBB-CQSZACIVSA-N 387.391 4.130 0 40 GIAB COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccc(OC)cc1 6348261 DTPPAGYZAZKHST-UNOMPAQXSA-N 395.480 4.294 0 40 GIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)ccc1O 6464513 OBZFUZZSKOCONQ-KWOQKUFVSA-N 395.499 4.299 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)NCCc4ccsc4)c(C)c3cc12 6624122 PZFGAGOOCUIUKZ-UHFFFAOYSA-N 381.453 4.119 0 40 GIAB biogenic CS(=O)(=O)N1CCc2cc(-c3csc(Nc4ccc(F)cc4)n3)ccc21 8042186 RZZAFHOSERDTJR-UHFFFAOYSA-N 389.477 4.015 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1nc2ccccc2s1 8349436 BYJWJPYKJIVXPC-HNNXBMFYSA-N 391.500 4.029 0 40 GIAB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9365007 RZZVBNIUZJXSMU-LJQANCHMSA-N 394.402 4.156 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914385 UEQBRJAKJBYUCU-UHFFFAOYSA-N 393.752 4.157 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2nc3c(s2)CCCCC3)c1 12729973 GHQAYNJHEBSKJM-UHFFFAOYSA-N 381.295 4.435 0 40 GIAB Cc1cccc(COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12784435 CLTVOMIROXAARA-PQCJFMQRSA-N 381.516 4.246 0 40 GIAB COc1cc(CNC(=O)N[C@H](C)c2ccc3ccccc3c2)cc(OC)c1OC 12897714 WYGNKDLMKBCRDP-OAHLLOKOSA-N 394.471 4.426 0 40 GIAB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ncc(-c3ccc(Cl)cc3)o2)C1=O 12978659 UCSULLMTMRVLSP-NRFANRHFSA-N 395.846 4.352 0 40 GIAB CCCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 13579544 SMOLBVRTLRATNC-IBGZPJMESA-N 396.512 4.466 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2ccsc2)cc1 14181382 PWEGVTOAOKGURI-UHFFFAOYSA-N 389.480 4.028 0 40 GIAB Cc1cc(OCC(=O)N2CCCC[C@@H]2CCN2CCCC2)cc(C)c1Cl 15831526 TUYWKLONJHOPIL-GOSISDBHSA-N 378.944 4.203 0 40 GIAB COc1ccc2cc3c(nc2c1)N(C(=O)c1ccccc1Br)CC3 15842125 ADPBZGPSLZIWKR-UHFFFAOYSA-N 383.245 4.209 0 40 GIAB C[C@H](SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1nc2ccccc2[nH]1 16104489 ZYHNMKBQQZCXBF-JTQLQIEISA-N 391.399 4.317 0 40 GIAB CCCn1c(=O)n(CCC(=O)Nc2cccc(Cl)c2F)c2ccccc21 16699814 AYOPNBLEZVZSTR-UHFFFAOYSA-N 375.831 4.034 0 40 GIAB COc1ccc(OCc2nn(CC(=O)Nc3cccc(C)c3C)c(=S)o2)cc1 16769602 QPBQANIJUJHNPG-UHFFFAOYSA-N 399.472 4.049 0 40 GIAB CC(=O)N1N=C(c2ccc(C3CCCCC3)cc2)Sc2c1ncn2C(C)=O 16777636 ZESXYXVANPKXSY-UHFFFAOYSA-N 382.489 4.411 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1cccs1 18241771 GLGAEMXTFVWVNZ-STQMWFEESA-N 387.844 4.076 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)CC1CCCC1 19017557 WCYHCJBAPLMJKH-CQOQZXRMSA-N 382.548 4.352 0 40 GIAB CCN1CCN(Cc2ccccc2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O 19527760 HCTGDHXYBQFLNH-XMMPIXPASA-N 399.538 4.272 0 40 GIAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(Cc4cnc(C)nc4)C3)noc2n1 19568938 DOGGOEDFMQCGRT-CQSZACIVSA-N 391.397 4.028 0 40 GIAB COc1ccc(-c2ccnc(SCC(=O)N3CCCc4ccccc43)n2)cc1 19957011 UVSSATLLBQZJMI-UHFFFAOYSA-N 391.496 4.224 0 40 GIAB CC(C)(C)C(=O)NCCCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 25448578 PFBDNCLJGRHQTE-UHFFFAOYSA-N 376.884 4.159 0 40 GIAB Cc1nc(CN2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)cs1 25850629 GFWRVBNSTPVLAG-UHFFFAOYSA-N 392.528 4.153 0 40 GIAB CCOC(=O)c1cnn(-c2cccc(NC(=O)C3CCCC3)c2)c1C(F)(F)F 27360522 XVDNQDWPRVAIFL-UHFFFAOYSA-N 395.381 4.197 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccco1)Cc1ccccc1F 27992983 BODIFTKZCBWRDO-UHFFFAOYSA-N 377.371 4.368 0 40 GIAB COc1ccc(-c2nn3c(c2C)N=C(O)C[C@@H]3C(=O)Nc2ccccc2)cc1 32074676 RJXAVJDZNGUARU-QGZVFWFLSA-N 376.416 4.039 0 40 GIAB O=C(NCc1cccs1)c1ccc2c(=O)n(-c3cccc(Cl)c3)cnc2c1 32095166 UCXGZQPKGDPIRK-UHFFFAOYSA-N 395.871 4.031 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@@H](C)c1ccc(F)cc1F 32863074 FVOIOFAGFTVRIX-AWEZNQCLSA-N 398.457 4.387 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2s1 32981800 UBCYWXGSSSCLEN-UHFFFAOYSA-N 381.486 4.267 0 40 GIAB O=C(CSc1ccc(-c2ccccc2)nn1)NCCc1c[nH]c2ccccc12 35314723 YYWFAUPNHHFWJH-UHFFFAOYSA-N 388.496 4.076 0 40 GIAB CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1cccs1 36649132 ZOIHNNTWKAWSPD-UHFFFAOYSA-N 375.247 4.130 0 40 GIAB CCn1c(Sc2nc3cc(C)nn3c3ccccc23)nnc1-c1ccco1 40071551 GNEXEUQUWICHEW-UHFFFAOYSA-N 376.445 4.214 0 40 GIAB O=C(N[C@H](CN1CCCC1=O)c1ccccc1)c1cc2cc(Cl)ccc2o1 40122144 NGFCKDKHSNYACX-QGZVFWFLSA-N 382.847 4.180 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 44886556 PORSZMURVBUIAA-IBGZPJMESA-N 386.879 4.372 0 40 GIAB CCOc1ccc(C(=O)N2CCn3cccc3[C@@H]2c2ccccc2)cc1OC 45249119 XWXALDMWLAYCHI-QFIPXVFZSA-N 376.456 4.141 0 40 GIAB CC[C@H]1CCCCN1C(=O)CN1CCC[C@@H]1c1cccc(Br)c1 48273471 PPMMWHJAMQQRFR-ZWKOTPCHSA-N 379.342 4.377 0 40 GIAB COc1ccccc1-c1nc(CN2CCN(c3ccccc3OC)CC2)cs1 57827632 IBBWHEVRGPELSH-UHFFFAOYSA-N 395.528 4.150 0 40 GIAB Cc1nnnn1-c1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)c1 58896581 DOUXXGIQEMTUJY-JTQLQIEISA-N 391.262 4.160 0 40 GIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2ccccc2o1 64450257 QLXWWQKWXIPQEC-UHFFFAOYSA-N 392.484 4.120 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 67298088 YSPJRIWHRYFXPU-PYCFMQQDSA-N 381.388 4.219 0 40 GIAB Ic1ccc2ccc(I)cc2c1 71256701 VKWGMCDDHNYOBD-UHFFFAOYSA-N 379.966 4.049 0 40 GIAB Cn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 72375755 MAEVPWKLPWFWMA-OAQYLSRUSA-N 384.487 4.444 0 40 GIAB CC[C@@H](CCSc1ccccc1)NC(=O)c1cc(OC)c(OC)c(OC)c1 80345875 XSFPRNOFGRBIGN-INIZCTEOSA-N 389.517 4.403 0 40 GIAB CCN(CC)CCN(CCC(F)(F)F)c1ncnc2cc(F)c(F)cc12 89968985 CQVOUDCDNDWOJI-UHFFFAOYSA-N 376.373 4.009 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1 95482494 YORAFCADQNMBFL-HXUWFJFHSA-N 393.487 4.423 0 40 GIAB Clc1cc(Cl)c2nc(CN3CCC[C@@H](c4n[nH]c(C5CC5)n4)C3)cn2c1 95980434 UEHBZNZIGJTCNJ-GFCCVEGCSA-N 391.306 4.016 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 96589849 VCSWXMQWOIHKHH-DZGCQCFKSA-N 376.378 4.254 0 40 GIAB O=C(Nc1cccc(OCC(F)F)n1)c1ccccc1OCc1cscn1 97031970 QZWHSCJFOIRMFK-UHFFFAOYSA-N 391.399 4.013 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c12 101987060 IBDNXGLAJIODLW-XZDPQHSOSA-N 378.476 4.091 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 222646794 BTZAQNIBXUNPPB-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 223225038 DPHHNDDBZQBAJN-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(OC)c2ncccc12 223262683 QYVHNAQEGCNKIY-UHFFFAOYSA-N 386.473 4.176 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223809760 CQHFAPHBBARDPS-QFIPXVFZSA-N 398.522 4.482 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccccc1 224153854 GEMMCZOCYCTSJE-FGZHOGPDSA-N 397.507 4.444 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccccc1 224156572 MEBBFNUFVFVTDQ-FCHUYYIVSA-N 397.507 4.444 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224174920 KEZZOONGWHBUGQ-NRFANRHFSA-N 394.559 4.344 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224677367 DLCDGITVWWQCCH-SFHVURJKSA-N 396.506 4.234 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224815117 MGZLZKPLNZBGRJ-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB O=C(Cc1ccccc1Cl)NC[C@@](O)(c1ccsc1)c1cccs1 253406555 USIQCHSDCPWDOK-GOSISDBHSA-N 377.918 4.058 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@@H]2C1 408679092 GDKCSEVZNLMGDG-VQTJNVASSA-N 388.467 4.401 0 40 GIAB O=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1CCc1ccccc1 409008194 WGLCDLMRSWGRKR-MFOYZWKCSA-N 387.844 4.348 0 40 GIAB CN(C(=O)NCc1cc(C(N)=O)co1)[C@H](c1ccc(Cl)cc1)C1CCCC1 541764023 KBHAMEDRZHGYBB-SFHVURJKSA-N 389.883 4.105 0 40 GIAB O=C(NCCc1ccc2[nH]ccc2c1)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1 585080598 FZFDAZYSCLCJNI-QGZVFWFLSA-N 379.426 4.475 0 40 GIAB Cn1ncc(C2CC2)c1C(=O)Nc1nc2c(Cl)cccc2n1CC(F)(F)F 585114309 HEODTRIPEHDAAP-UHFFFAOYSA-N 397.788 4.115 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](c1ccco1)c1cccs1 585146700 DGKPBFKFGVPCQH-CYBMUJFWSA-N 381.906 4.413 0 40 GIAB O=C(Cc1ccc(Br)c(F)c1)NC[C@@H]1CCCc2ccccc21 1526060780 KXJNEPLPWOMCFV-HNNXBMFYSA-N 376.269 4.367 0 40 GIAB CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc(C)ccc3C)cc12 645606 RQNIWOFEDNHZJI-UHFFFAOYSA-N 399.468 4.302 0 40 GIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(C)c1 681047 MAJCMOZNZOTKJY-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1ccccn1)C3=O 2244826 KTCCLWIYTKWDDQ-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB O=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(Cl)cc1 2687246 RCYKVNVEHXUFBK-UHFFFAOYSA-N 399.649 4.042 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 2751249 GFPORLDNBYETOO-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB O[C@H](c1nnc(-c2ccccc2)o1)c1cn(-c2ccccc2)nc1-c1cccnc1 3329678 JRMSZEITULQDFP-NRFANRHFSA-N 395.422 4.066 0 40 GIAB C[C@H](NC(=O)COc1ncnc2ccccc12)c1ccc(Cl)cc1Cl 3404004 DIQSFMKLPNYERM-NSHDSACASA-N 376.243 4.193 0 40 GIAB O=C(COC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F 3508803 LJFMMZCUCMRBPZ-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB O=C(CCOc1ccccc1)Nc1nc2ccc(Br)cc2s1 4076604 USBMINBFAIZBII-UHFFFAOYSA-N 377.263 4.466 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccccc1 4302143 FUOOFZYISRPLNL-ZTCOLXNVSA-N 394.515 4.002 0 40 GIAB COc1ccccc1C(=O)N(CCN(C)C)c1nc2c(Cl)cccc2s1 4359325 VGTVLXFAUQVHFI-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(C)s2)N3)C1 4554873 KLCJGXFQYMGTIX-CQSZACIVSA-N 377.491 4.062 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1 4580659 XWWVDQIKHJIOTD-UHFFFAOYSA-N 391.577 4.248 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1 4888240 KWQTZZDHHSSZHQ-IHWFROFDSA-N 381.451 4.173 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1cccnc1 5348283 QYWGTMLQSABBGG-LJQANCHMSA-N 393.406 4.178 0 40 GIAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1ccc(Cl)cc1 5453834 RHVGMLJRBXVRLL-UHFFFAOYSA-N 397.685 4.105 0 40 GIAB C[C@@H](NC(=O)CCNC(=O)c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 5454408 WTNAZQCNTMBSAX-XSXQVXRUSA-N 388.939 4.181 0 40 GIAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccccc1F)c1ccccc1 6128388 HBFDWTQFSMUVAS-INIZCTEOSA-N 392.430 4.334 0 40 GIAB CCCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1 6558898 JXUYPLAIHQQHKZ-UHFFFAOYSA-N 389.879 4.035 0 40 GIAB CCCCn1c(O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21 6783381 JTMOWELTVSPLCI-UHFFFAOYSA-N 394.515 4.206 0 40 GIAB CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3CCC(C)CC3)c12 6945320 GWJJRECCGWPJTN-UHFFFAOYSA-N 380.410 4.207 0 40 GIAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 7131220 SWCXMIRRXQRCIR-KRWDZBQOSA-N 385.197 4.239 0 40 GIAB CCCc1nnc(S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C(=O)O)[nH]1 7342351 JUWXVAUTVDYWHF-ATVHPVEESA-N 382.489 4.383 0 40 GIAB Cc1ccc(C)c(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1 7399693 WMKIEVTVDAMRNO-ZHZULCJRSA-N 385.427 4.187 0 40 GIAB O=C(CSc1ncn[nH]1)Nc1ccccc1Sc1ccc(Cl)cc1 8672179 NNJZGUNGTBOGKG-UHFFFAOYSA-N 376.894 4.340 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3ccccc3F)ccc1O2 8961272 ZDLGDLFCPCIMJV-UHFFFAOYSA-N 398.415 4.293 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 10274171 SYOJJQOIPVZXJQ-UHFFFAOYSA-N 393.468 4.119 0 40 GIAB C[C@@H](Cc1ccccn1)N(C)Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 12148184 QAISLXCSVOWGAI-SFHVURJKSA-N 390.483 4.452 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCc4ccccc43)s2)cc1OC 12322567 UMCAXQHGESKXAD-UHFFFAOYSA-N 380.469 4.339 0 40 GIAB Cc1cc(-c2cnc(NCCCN3CCCC[C@H]3C)nc2-c2ccco2)on1 12337048 HBEQZQFQKFMPTN-MRXNPFEDSA-N 381.480 4.376 0 40 GIAB CCCc1cc(O)nc(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)n1 12534034 OQCCNVSGSHYFTR-UHFFFAOYSA-N 388.537 4.100 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c1 12902840 UUORQVQYMUSLQI-UHFFFAOYSA-N 389.411 4.402 0 40 GIAB CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 13071651 HLCDPBPYWAXQOJ-UHFFFAOYSA-N 387.379 4.071 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c(C)c1 13649466 VVJRLOLNBCTMHO-UHFFFAOYSA-N 380.488 4.410 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1cc(Cl)ccc1N1CCOCC1 14071465 OVYHNADKXCKSAD-VMPITWQZSA-N 377.271 4.482 0 40 GIAB Cc1nnc(NC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)s1 14198090 UHXXGVSCZBIXTB-UHFFFAOYSA-N 392.488 4.400 0 40 GIAB COc1ccccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 14609717 DQBQSNNLQGTBOZ-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB C[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 14898502 IPHFVFYKTDTLQU-LXGFQCHUSA-N 389.584 4.120 0 40 GIAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)c(F)c2)cc1 15365113 BVUAHDSQEAJQIP-IBGZPJMESA-N 381.444 4.279 0 40 GIAB O=C(Nc1ccc(OC(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 15624859 HEWIPHQHJLCKEQ-UHFFFAOYSA-N 389.407 4.319 0 40 GIAB O=C(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)NCc1ccccn1 16848887 MKJGPFNIGRKJRT-UHFFFAOYSA-N 396.903 4.360 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4cccc(F)c4)C3)cc2n1 19117117 VDJDQYVPBVCIKA-AWEZNQCLSA-N 378.373 4.185 0 40 GIAB CN(C)c1ccc(C[C@@H](CO)n2cncc2-c2cnn(C3CCCCC3)c2)cc1 19654420 QDOWNJRIROKZIM-QFIPXVFZSA-N 393.535 4.094 0 40 GIAB COc1cccc(Cc2cc(C)nc(C3CCN(Cc4cnn(C)c4)CC3)c2)c1 19691594 YXNGGIUFLBGENQ-UHFFFAOYSA-N 390.531 4.103 0 40 GIAB CC1CCN([C@@H](c2ccco2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852598 BAZQXYLUEDIDGP-HNNXBMFYSA-N 384.461 4.171 0 40 GIAB CC1(C)CC(NS(=O)(=O)c2ccc(Cl)c3ccccc23)CC(C)(C)N1 26844880 WEVAQBWDJFZZPW-UHFFFAOYSA-N 380.941 4.081 0 40 GIAB CCn1cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cn1 27925240 WNUROACZIHZLNM-BUHFOSPRSA-N 383.455 4.408 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)c1cnn(Cc2ccccc2Cl)c1 28282906 FHUOOYSUQUDLBO-UHFFFAOYSA-N 395.875 4.356 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)c1 32741480 JTFAVKPWWFXYSC-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(Cl)sc1Cl 32842085 QPIURJWRICYOCN-UHFFFAOYSA-N 395.193 4.046 0 40 GIAB COP(=O)(OC)[C@H](/C=C(\Cl)c1ccc(Br)cc1)N(C)C 34856650 YVEJBTKPGUBQGI-KIWPFMIBSA-N 382.622 4.402 0 40 GIAB COc1cccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)c1O 35361743 LDJUMRJNYFZQRI-OAJKGFPOSA-N 397.471 4.102 0 40 GIAB O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S 35648723 UREWGGZALVYKNF-IPJDOKCGSA-N 389.885 4.367 0 40 GIAB CC(=O)Nc1cccc(Nc2nnc(SCc3nc(C(C)C)no3)s2)c1 40067351 XSFJMIXOBWQCCN-UHFFFAOYSA-N 390.494 4.039 0 40 GIAB CC[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 40104756 VAPKVZDBKAECLI-ZWKOTPCHSA-N 399.516 4.407 0 40 GIAB CN(c1ccsc1C(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 44170315 KHQUGNYHOHZVHP-UHFFFAOYSA-N 392.546 4.026 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2-n2cccn2)cc1Cl 44507169 FMEWDTWQSUHQDM-UHFFFAOYSA-N 396.878 4.260 0 40 GIAB COc1cc(CNC(C)(C)CC(C)(C)C)ccc1OCC(=O)N1CCCC1 58108756 KFSRTDZEGUGHIC-UHFFFAOYSA-N 376.541 4.001 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1ccccn1)CC2 58368361 YSOHPSILLOTUOB-QFIPXVFZSA-N 389.455 4.278 0 40 GIAB CSc1nccn1-c1cccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1 58444233 IINGXGFBIGNZTQ-UHFFFAOYSA-N 391.452 4.261 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 59351864 UPQMFWBKQGHONP-GUYCJALGSA-N 377.868 4.392 0 40 GIAB O=C(N[C@@H]1CCCc2cc(OC(F)F)ccc21)c1c(Cl)nc2ccccn12 60457497 QVMAUOGIUYPXJT-CQSZACIVSA-N 391.805 4.397 0 40 GIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc[nH]c3=O)cc12 65585004 FFHOSKITZBSTKE-UHFFFAOYSA-N 398.875 4.049 0 40 GIAB Cc1cc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)ccc1F 67293383 LTBQAXBULFYOAN-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@H](c2cccnc2)c2ccc(C)c(C)c2)c1 72242829 QYWQGGCQTBPYEA-QFIPXVFZSA-N 376.456 4.235 0 40 GIAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(F)cc2F)cc1 72328990 SDNGSNGGIGXZQH-UHFFFAOYSA-N 385.414 4.464 0 40 GIAB CC1(C2CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)CC2)OCCO1 79073723 DKPDOKYSJCOVEK-HUUCEWRRSA-N 384.303 4.099 0 40 GIAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC(C)C)cc1 79190093 PDAJCOOBOKIHRV-WIYYLYMNSA-N 394.423 4.036 0 40 GIAB biogenic O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(cnn2C2CCCC2)c1 84403170 GPTPSDIHIVQDBR-UHFFFAOYSA-N 388.393 4.495 0 40 GIAB O=C(CN1CCc2sccc2C1)N1CCCC[C@H]1c1cc2ccccc2[nH]1 84594632 QOHSEVZMOVCPBR-FQEVSTJZSA-N 379.529 4.341 0 40 GIAB O=C(Nc1ccccn1)c1cccc(NC(=O)c2cc(F)cc3cccnc23)c1 95453397 SCHSALBNQUKKAP-UHFFFAOYSA-N 386.386 4.274 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CNc2ccc3nc(C(C)C)sc3c2)c1 95956007 OHUSBZJLQJGGTJ-UHFFFAOYSA-N 396.516 4.220 0 40 GIAB Cc1c(C(=O)OCc2cc(Cl)cc3c2OCOC3)ccc2cnc(C3CC3)n12 96004044 HBCDRLGGEYVOEU-UHFFFAOYSA-N 398.846 4.397 0 40 GIAB Cn1cc([C@@H](O)CNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc21 96096573 SJQSIVAGJNILOR-KRWDZBQOSA-N 377.366 4.052 0 40 GIAB O=C(NCc1cccnc1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154733 REUKLJGVJMGCHV-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB O=C(NCc1ccccn1)c1ccn(-c2ccc3ccc(-c4ccccc4)cn23)n1 96155320 AFBVZFXZBCQEBE-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB CCc1ccc(NC(=O)N2CC[C@]3(C[C@H]3C(=O)Nc3cccc(F)c3)C2)cc1 96227284 PHKHEVZUJWLCIN-UGKGYDQZSA-N 381.451 4.271 0 40 GIAB CCc1ccccc1NC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96817412 ADDBJAJJJZYTSC-HMMYKYKNSA-N 385.427 4.132 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCC[C@H]1C 102388149 DCGIUIZBOQWUAK-DYEKYZERSA-N 394.541 4.454 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 107111465 IIRDNARMCMGONN-UHFFFAOYSA-N 389.879 4.052 0 40 GIAB C[C@@H](Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O)c1ccccc1 217638040 RIIIXBQWZTZFDY-OAHLLOKOSA-N 396.468 4.359 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222711215 XBCVXRYESYJIQR-GUYCJALGSA-N 375.852 4.146 0 40 GIAB CCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC 222835520 KEYAHACPMHOYDT-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCc1ccc([C@H](C)NS(=O)(=O)Cc2cccc(Br)c2)cc1 222924326 CVSNAGJAWJNGEV-ZDUSSCGKSA-N 382.323 4.192 0 40 GIAB COc1cc(OC)cc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)c1 222931432 WEQLAIZFCRQDHF-NSHDSACASA-N 376.250 4.058 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223143132 NHYDOVPAPICFLY-GOSISDBHSA-N 384.495 4.010 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1cccc(CN2CCCCC2)c1 224685849 XEEJBKJDQHKRCV-NRFANRHFSA-N 384.495 4.285 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccccc1CN1CCCC1 224788363 AHUBJNAWZXPIDU-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB O=C(NCCSCc1ccccc1Cl)C1(c2ccccc2)CCOCC1 224876248 BLADMZFOUFJYCA-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB CN(C)C(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1 225308216 HBFWBYCJWPDDQZ-UHFFFAOYSA-N 382.316 4.182 0 40 GIAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)cc1 225824416 PQHQNYOZRJINCT-UHFFFAOYSA-N 398.488 4.019 0 40 GIAB Cc1cccc(OCCNc2ncc(C(=O)O)c(CCc3ccccc3)n2)c1C 257325470 WTARODZGNNSLQT-UHFFFAOYSA-N 391.471 4.068 0 40 GIAB Cc1ccsc1CN1CC[C@]2(C1)CN(Cc1cccnc1)c1cccnc12 306138402 RWTGKEQPJXHOOJ-QFIPXVFZSA-N 376.529 4.010 0 40 GIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1 408625584 DYKJPJDKZLACJN-UHFFFAOYSA-N 397.269 4.114 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408681804 JNXYCNQQUYNOTL-UXHICEINSA-N 388.467 4.347 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(OC)cc1 408705298 BQWVHIXWLPCQCC-HXUWFJFHSA-N 384.476 4.021 0 40 GIAB Cc1cc(OCC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc(C)c1Cl 408714017 GOJHMWGLDBGTBV-UHFFFAOYSA-N 385.851 4.044 0 40 GIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1F 408972099 RVAIVUQXHOXNSI-UHFFFAOYSA-N 386.810 4.349 0 40 GIAB CCOC(=O)COc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)cc1Cl 409113891 OPAPACRMZOKMHQ-WJDWOHSUSA-N 385.847 4.189 0 40 GIAB NC(=O)[C@@H]1CCCN1Cc1cccc(NC2CC(c3ccccc3Cl)C2)c1 509344919 VUJNRQILBKVHKX-IAYYMHMVSA-N 383.923 4.148 0 40 GIAB O=C(Nc1csc(-c2ccccn2)n1)N1[C@H]2CC[C@H]1CC1(C2)CC1(F)F 529049906 CRDAYQNSJBWWLJ-RYUDHWBXSA-N 376.432 4.389 0 40 GIAB CCn1c(CN2CCC[C@@H]2CCc2ccccc2)nc2cc(C(=O)O)ccc21 577737589 YKTAZIIEEYJDJP-LJQANCHMSA-N 377.488 4.352 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1c(-c2ccccc2)nc2n1CCCC2 600277595 ATUJGZSHOLHZDF-UHFFFAOYSA-N 396.516 4.363 0 40 GIAB COc1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)Cc1cscn1)CCO2 669202157 FJHBMZYVTFDYBP-HXUWFJFHSA-N 394.496 4.247 0 40 GIAB CC(C)Oc1ccccc1[C@H](C)NC(=O)N[C@H]1CCN(c2ccccc2F)C1 1220693038 IRJMUQANLWWDEV-IRXDYDNUSA-N 385.483 4.252 0 40 GIAB CC/C=C/c1c(OC)cc(=O)oc1C[C@H](CCC)c1c(OC)cc(=O)oc1C 1534679508 QAOMGVDFBNZRMP-HQPKTYMTSA-N 388.460 4.468 0 40 GIAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2c(F)cccc2Cl)NC(=O)N1C 720736 BNXAOSXAKQFWLB-QGZVFWFLSA-N 380.847 4.325 0 40 GIAB Cc1ccc(N2NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1 1192082 KZTTYWUCXPAYGZ-PXLXIMEGSA-N 384.435 4.035 0 40 GIAB Cc1ccc2cc(CN(C(=O)NCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 1352748 BKZPYIACFYEANA-UHFFFAOYSA-N 389.499 4.491 0 40 GIAB Clc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)c(Cl)c1 2395032 FNJHDQXDRRPBDI-UHFFFAOYSA-N 378.244 4.134 0 40 GIAB CCN1CCN(C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)CC1 2764581 RLCLECUJFVVCPE-UHFFFAOYSA-N 375.516 4.084 0 40 GIAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(C)=O)CC2 2980064 LVMICSXQSOTYHL-NRFANRHFSA-N 383.488 4.352 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cccnc1Cl 3368260 MTSIKXJBJNWRIQ-UHFFFAOYSA-N 384.794 4.123 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccncc4)c(C)c3cc12 4000347 QUJLPWHJFMZQOL-UHFFFAOYSA-N 390.439 4.108 0 40 GIAB biogenic Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 4563434 OHKUZFPCPLASKF-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB COc1cc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc(OC)c1OC 4749166 QUKSVTCAJVZKOY-OAHLLOKOSA-N 384.476 4.344 0 40 GIAB Cc1ccc2nc(NC(=O)c3cccn(Cc4ccc(F)cc4)c3=O)sc2c1 5269054 NLAZNIZIHCNJGE-UHFFFAOYSA-N 393.443 4.206 0 40 GIAB Cc1sc2ncn(CC(=O)N(Cc3ccco3)C3=CCCCC3)c(=O)c2c1C 5319559 WDDQREAQVZOYEB-UHFFFAOYSA-N 397.500 4.155 0 40 GIAB Cc1ccc(-n2c(C)nnc2SCc2nnc(S)n2-c2ccccc2)cc1 5448299 XHNUDABRYRYVQV-UHFFFAOYSA-N 394.529 4.046 0 40 GIAB CCOC(=O)c1ccc2nc(NC(=O)c3ccc4ccccc4n3)sc2c1 5553894 ARHIAHGZCYVCHA-UHFFFAOYSA-N 377.425 4.274 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1 5788730 RTMNUJQENREIGK-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB O=C(COc1ccc(F)cc1Br)Nc1nc2ccc(F)cc2s1 6343031 QKTWOQTUBLCXGY-UHFFFAOYSA-N 399.216 4.355 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1c(Cl)cc(Cl)cc1Cl 6370919 BZQGSIZPIPEWTA-UHFFFAOYSA-N 398.633 4.319 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCCc2ccccc21 6549904 CMWGURDBCMEPRT-UHFFFAOYSA-N 390.512 4.216 0 40 GIAB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4ccc(Cl)cc4)nc3c12 6671835 NRDLEMSISLMBOX-UHFFFAOYSA-N 388.862 4.460 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)Oc1ccccc1 6711187 HGCLPPCHUUUJRI-HNNXBMFYSA-N 397.500 4.422 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C)c(C)c3)C(C)C)n2)cc1 6736996 LDXHRWKNNXUKPH-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB O=C(CCCSc1ncnc2scc(-c3ccccc3)c12)N1CCOCC1 6861332 NBODYYGNONOQKB-UHFFFAOYSA-N 399.541 4.089 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1 6879992 YTMSKEOEJGSFNB-UHFFFAOYSA-N 376.909 4.352 0 40 GIAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 6925064 JEKYBNHMSILYQO-APTRMMRNSA-N 395.499 4.218 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N(C(C)C)C(C)C)cc1Cl 7189149 ABHRADMKBNYKFZ-CQSZACIVSA-N 380.945 4.355 0 40 GIAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1cccc2ccccc12 7198283 MJYUEQUFTQUFBT-SNVBAGLBSA-N 380.395 4.106 0 40 GIAB O=C(NC1CCCCC1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCC1 8578883 KVVCHABRSZOYQY-UHFFFAOYSA-N 382.508 4.100 0 40 GIAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3CC(C)C)CC2=O)cc1 8786754 IKGHMLBFTJXDOZ-SFHVURJKSA-N 377.488 4.217 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)c1 8987102 YWQFIYPUMLWWAU-GOSISDBHSA-N 396.512 4.102 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C3CCCCC3)o2)n1 9717090 UNDDQEKVYBBDEH-UHFFFAOYSA-N 397.508 4.229 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@@H](c2cccs2)CC3=O)nc2ccccc12 10157478 SKVFPLKTEMWGDA-CYBMUJFWSA-N 387.468 4.446 0 40 GIAB C[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 10733431 AHCSEBDYGKKUJR-INIZCTEOSA-N 398.478 4.274 0 40 GIAB COc1ccc2cc(CNC(=O)C[C@@H](NC(C)=O)c3ccc(C)cc3)ccc2c1 11127573 SCFNSHQATUVPGE-HSZRJFAPSA-N 390.483 4.041 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1cc(=O)c2ccccc2o1 11613697 IJGSJEVLRBIGII-UHFFFAOYSA-N 383.306 4.083 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(CC)cc2)cc1 12062748 CILFIXFLELZWIQ-HNNXBMFYSA-N 395.459 4.494 0 40 GIAB C[C@H](NC(=O)[C@@H](c1ccccc1)C1CCCCC1)c1nc(-c2cccnc2)n[nH]1 12114741 RKSZLFSJGIKTHJ-JXFKEZNVSA-N 389.503 4.408 0 40 GIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1 12563120 JAFRSFUAAZWXRX-UHFFFAOYSA-N 395.890 4.276 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 12584469 GAIRIHPZMNKIDC-GFCCVEGCSA-N 395.513 4.252 0 40 GIAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)[C@H]1Cc2ccccc2O1 12627426 CFNNCIIILIKMJG-MRXNPFEDSA-N 379.416 4.144 0 40 GIAB COc1c(Br)cc(F)cc1NC(=O)[C@H](C)Oc1ccc(C)cc1 12734824 KGEHUQRALIBNBT-NSHDSACASA-N 382.229 4.311 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1ccc(Cl)cc1F)c1cccc(OC)c1 12749499 KSTPGNVXQRSCEH-IBGZPJMESA-N 378.875 4.301 0 40 GIAB NC(=O)c1c(NC(=O)COc2c(Cl)cccc2Cl)sc2c1CCCC2 12765184 IBQVVLJMRUAHCF-UHFFFAOYSA-N 399.299 4.050 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)c(C)c1 12866492 LMQWLNHPFAHUGA-IBGZPJMESA-N 389.499 4.123 0 40 GIAB CCCOc1ccc(OCCSc2nc(=O)cc(O)n2C2CCCC2)cc1 12922632 WNMHDYKUWNSRCH-UHFFFAOYSA-N 390.505 4.024 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCC1CCCC1 12942375 VWQJMMDIVHVNFG-UHFFFAOYSA-N 381.314 4.125 0 40 GIAB Cc1cc(C)c(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c(C)c1 12979871 XUAIGDBVEGGLLC-UHFFFAOYSA-N 395.528 4.291 0 40 GIAB CCCCOc1ccc(C(=O)OC[C@H]2CCCN3CCCC[C@@H]23)cc1OC 13424810 NUFCKCSPRMSRNO-MOPGFXCFSA-N 375.509 4.295 0 40 GIAB biogenic CCc1ccccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1C 13849616 CGIUSUSRRHTOFI-HNNXBMFYSA-N 396.516 4.248 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(Cl)c1 14291296 KVCISMZYGDGXSX-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 14675651 PIRKCPTVJIWODI-QFIPXVFZSA-N 394.858 4.339 0 40 GIAB CSc1ncc(C(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1 15318431 FXFOZZDVDHVKGQ-UHFFFAOYSA-N 385.508 4.432 0 40 GIAB CCc1ccc(NC(=O)CSc2nccn2Cc2ccccc2OC)cc1 15825597 XMJCLEVQGUUKMZ-UHFFFAOYSA-N 381.501 4.233 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)C3(c4ccccc4)CCCC3)c2C(N)=O)C1 15826384 YADFFISWAOPITA-AWEZNQCLSA-N 382.529 4.422 0 40 GIAB O=C(c1ccc(F)cc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(CC3CC3)CC[C@@H]21 19332151 HRRWGCFBGLSRLT-ACRUOGEOSA-N 384.520 4.227 0 40 GIAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2cccc(C)c2C)cc1 20731218 DUGVYPIMLBHSTP-IBGZPJMESA-N 390.443 4.347 0 40 GIAB CCn1cc(C(=O)N(C)Cc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236873 ANBXWGFLJARDFP-UHFFFAOYSA-N 388.389 4.312 0 40 GIAB O=C(c1ccccc1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22592166 VEESHRFDMOSHKI-UHFFFAOYSA-N 383.801 4.106 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)N[C@H](C)CCC(C)C 22867328 SAPUTGMPOZKLPT-CQSZACIVSA-N 396.553 4.139 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(Br)cc2)[nH]n1 26456935 BWIIYDOWSAQBBA-UHFFFAOYSA-N 378.176 4.370 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)C1 27973169 WEPXREWSKBQLNU-KBPBESRZSA-N 381.398 4.057 0 40 GIAB CSc1ccc(Cl)c(C(=O)NC[C@H](C)N2CCc3sccc3C2)c1 31964609 AZFURECVGHNJIO-LBPRGKRZSA-N 380.966 4.300 0 40 GIAB O=C(NC(=S)/N=c1/[nH]c2c(Cl)c(Cl)ccc2s1)c1ccccc1 32127662 WNXFKLVHBMQOSU-UHFFFAOYSA-N 382.297 4.152 0 40 GIAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cccc(O)c3)[nH]c2c1 32668235 ACQMIMMMCQXVTO-UHFFFAOYSA-N 399.859 4.390 0 40 GIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)c1ccc(F)cc1 32721612 SGOBNWZNTKEIJM-AWEZNQCLSA-N 376.501 4.193 0 40 GIAB COc1ccccc1OCC(=O)Nc1nc2ccc3nc(C)sc3c2s1 35586193 UXMHXLWLRRWHIU-UHFFFAOYSA-N 385.470 4.241 0 40 GIAB CC(C)n1nccc1-c1nnc(NC(=O)CCSc2ccc(Cl)cc2)o1 36701463 QEYGPCREJLNFSR-UHFFFAOYSA-N 391.884 4.288 0 40 GIAB CCOC(=O)c1nc(NC(=O)Nc2cc(Cl)ccc2OC)sc1Cl 36709130 KRMXKMCRBNCPEX-UHFFFAOYSA-N 390.248 4.279 0 40 GIAB COCCNc1nnc(Sc2ncnc3sc4c(c23)CCCCC4)s1 39969538 HFEKLPUHUBLCMA-UHFFFAOYSA-N 393.563 4.021 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)nc1)Nc1ccc(N2CCCCC2)nc1 40050762 TWVKEJCBYUWGDM-UHFFFAOYSA-N 380.496 4.101 0 40 GIAB COc1cccc([C@H]2c3oc4ccccc4c(=O)c3C(=O)N2Cc2ccco2)c1 41104995 PQSNMTSRDVVYMQ-FQEVSTJZSA-N 387.391 4.140 0 40 GIAB CN(C)[C@H](CNC(=O)Nc1ccc(OC(F)F)c(Cl)c1)c1cccs1 43362764 MMBDRGWADNWPSI-GFCCVEGCSA-N 389.855 4.427 0 40 GIAB COc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc1 44421973 BPZUEISIWNROMH-LBPRGKRZSA-N 387.798 4.058 0 40 GIAB CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(C(=O)NC)cc1 45614255 VANRAXQRFJBTJL-UHFFFAOYSA-N 380.469 4.426 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1cc(Cl)cc(Cl)c1O2 72333337 PIMUVFVTTZFADJ-FZKQIMNGSA-N 393.226 4.492 0 40 GIAB O=C(c1cccnc1)C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1 72346668 VUBSZPIMPOVGDT-UHFFFAOYSA-N 393.512 4.136 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349166 DDHDUJPBUYXODK-IBGZPJMESA-N 375.447 4.226 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)n1 72349928 XJWOFPBQUOGIDT-QGZVFWFLSA-N 394.906 4.079 0 40 GIAB O=C(NCCN1CCC(c2cccs2)CC1)c1ccccc1C(F)(F)F 77104023 OWWUWXRVMHXOLD-UHFFFAOYSA-N 382.451 4.376 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)CS[C@H]2c1ccc(C(C)C)cc1 79495523 PODKXSSYWDNOSL-IBGZPJMESA-N 387.505 4.302 0 40 GIAB O=C(Nc1ccc(NC(=O)c2csc(-c3ccoc3)n2)cn1)c1ccccc1 95961467 LWSVUFNDTUPYGR-UHFFFAOYSA-N 390.424 4.303 0 40 GIAB Cc1c([C@H](C)N[C@H](C)c2ccc3c(c2)OCO3)nnn1-c1cccc(Cl)c1 95967239 SBDJVPVKCOJIRJ-OLZOCXBDSA-N 384.867 4.370 0 40 GIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1c(-c2ccc(F)cc2)noc1C(=O)O 96296858 XBFMGQWDCQRPNH-SNVBAGLBSA-N 388.782 4.323 0 40 GIAB biogenic,in-vitro COc1cc2c(cc1CN1C[C@H]3CCC[C@H](C1)C3(O)c1ccccn1)CCCC2 100149025 SREICTNIAPMCJA-FGZHOGPDSA-N 392.543 4.089 0 40 GIAB COc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccccc2OC)c1 100425872 AJBGLZVZKVIXCU-NHCUHLMSSA-N 394.515 4.019 0 40 GIAB C[C@H]1CCCCc2c(O)cccc2/C(=C(O)/C=C/C=C/C=C/C(=O)O)C(=O)O1 200194694 JASBGADMEMUKAU-ZATFPPOUSA-N 384.428 4.073 0 40 GIAB biogenic,in-vitro COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1cc(C)ccc1C 219073257 UECWTGIRYVPSPW-QFBILLFUSA-N 383.488 4.498 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1 223410426 RUGQFCYESKAUOI-SFTDATJTSA-N 392.528 4.208 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223550312 LHHBHTOVHSNUTQ-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223745695 LJOGOQFVNIDJCY-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224080055 SAPUCGBNSVYNKB-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224632484 KVWBCHUHCLRVRZ-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1ccccc1CN1CCCC1 224800770 QUMQICLPEGVOFQ-HSZRJFAPSA-N 380.532 4.373 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225050978 VOCVJPBTKRGROA-MSOLQXFVSA-N 384.495 4.009 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225230382 KVABHFWXPMYNII-RBUKOAKNSA-N 398.522 4.399 0 40 GIAB CN(C(=O)CSc1ccc2c(c1)CCC2)c1ccc(Br)nc1 225425017 DBPBHMSWUJTZGW-UHFFFAOYSA-N 377.307 4.088 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(Cl)c3)no2)cc1 225808926 JWAJYWNYEHDDTE-UHFFFAOYSA-N 399.834 4.138 0 40 GIAB CO[C@@H]1CCC[C@H](C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)C1 248127069 IGHCJAUUJDLUCZ-DSKINZAPSA-N 381.520 4.188 0 40 GIAB CC(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)CC1 257212396 CDFWILNZKABQKD-UHFFFAOYSA-N 398.572 4.311 0 40 GIAB Cc1cc(O)cc([C@H]2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 257232571 GLLMTUZIFJJVNX-IBGZPJMESA-N 388.467 4.450 0 40 GIAB CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)CC)CC1 257245259 IORRPMKWSWJJAE-UHFFFAOYSA-N 392.543 4.359 0 40 GIAB CN1CCCC[C@@H]2N(C(=O)c3ccnc(Cc4ccccc4)c3)CCC[C@@]21C 257309654 UBVCVVHZVRDUHB-UPVQGACJSA-N 377.532 4.151 0 40 GIAB CCn1cc(CN2CCO[C@H](c3cccc(Cc4ccccc4Cl)n3)C2)cn1 257331702 XTXFDTXRPRHMFY-QFIPXVFZSA-N 396.922 4.116 0 40 GIAB COCCn1c(C)cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c1C 409134111 OYYNLPIENUEVTO-HKWRFOASSA-N 398.528 4.420 0 40 GIAB O=C(NC[C@H](O)c1ccc(-n2cccn2)cc1)Nc1ccc(Cl)c(Cl)c1 1888987893 FACCWBPLBYLYGY-KRWDZBQOSA-N 391.258 4.034 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1 2056224773 VFYJJDSPPAQSSP-CALCHBBNSA-N 377.479 4.331 0 40 GIAB CCC1=NN(C(=O)c2ccc(Br)cc2)[C@](O)(c2ccc(C)cc2)C1 728451 RGTFGGNSTXCLLS-LJQANCHMSA-N 387.277 4.215 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cccc(Cl)c2)NC(=S)N1 862559 XFWQJHSHPIYXOJ-MRXNPFEDSA-N 392.311 4.425 0 40 GIAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 918417 DUGNMHWHPQAWIA-DOMZBBRYSA-N 382.386 4.009 0 40 GIAB COc1cc(-c2nnn(Cc3ccc(C)cc3)n2)ccc1OCc1ccccc1 924209 CJFFFTABPSTXNK-UHFFFAOYSA-N 386.455 4.284 0 40 GIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCCCC1 995492 MLIRQQNMBGTXMS-UHFFFAOYSA-N 398.557 4.024 0 40 GIAB Cc1ccc([S@](=O)c2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 1403476 SPWZDTMDHDNPLN-AREMUKBSSA-N 399.537 4.315 0 40 GIAB CCOC(=O)c1c(N)n([C@H](C)CCc2ccco2)c2nc3ccccc3nc12 2299563 LEJUYKXONHWIIK-CYBMUJFWSA-N 378.432 4.130 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(F)cc3)N2C1=O 2463506 CFFVZYSEFIXFAL-RDJZCZTQSA-N 390.480 4.064 0 40 GIAB CSc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 2638776 NFGKTJCKMVOZCV-LJQANCHMSA-N 392.480 4.207 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc1 2658298 HADZDAXGUXUMLX-UHFFFAOYSA-N 384.530 4.041 0 40 GIAB Cc1ccc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 3134493 ADSWLAOZURWSCG-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1 3311377 WRWBNWORJVRQOK-NSHDSACASA-N 396.668 4.215 0 40 GIAB O=C(CN1CCCCCC1)Nc1ccc(Br)cc1Br 3429222 RYUUIBDNVUKIRU-UHFFFAOYSA-N 390.119 4.026 0 40 GIAB Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(Cl)cc1 4072931 FLJXNGQPBATTMH-UHFFFAOYSA-N 389.164 4.052 0 40 GIAB COc1ccc([C@H](Nc2ccc(NC(C)=O)cc2)P(=O)(OC)OC)cc1 4543564 ARTUKJGWYUURGB-GOSISDBHSA-N 378.365 4.250 0 40 GIAB COC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 4818182 LXLDUZSJLDIGDL-OAHLLOKOSA-N 396.874 4.238 0 40 GIAB Cc1ccc(CN2C(=O)COc3cc(NC(=O)c4ccc(C)cc4)ccc32)cc1 5000951 SAAZMOYZFBGORL-UHFFFAOYSA-N 386.451 4.481 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc(F)c(F)c1 5018589 YGUFIWIVFVYMPD-SECBINFHSA-N 390.367 4.107 0 40 GIAB COc1ccc(Cl)cc1NC(=S)NCCc1c[nH]c2ccc(F)cc12 5451427 DNWKUBQNRRNDLJ-UHFFFAOYSA-N 377.872 4.498 0 40 GIAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NC12CC3CC(CC(C3)C1)C2 5506460 SSNIRVMWIZXAFR-UHFFFAOYSA-N 399.506 4.266 0 40 GIAB CCCCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O 6204329 WFNMCQZJBWFQIZ-UHFFFAOYSA-N 389.377 4.468 0 40 GIAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(Cl)cc1Cl 6276457 XBIRIFKFGMZBHN-UHFFFAOYSA-N 393.251 4.227 0 40 GIAB CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1=O 6325781 FMIXBZNVHOPDMS-LDADJPATSA-N 396.468 4.069 0 40 GIAB CC1CCN(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)CC1 6599228 RPVUXWJINXPMJQ-UHFFFAOYSA-N 383.539 4.153 0 40 GIAB Cc1cc(Br)ccc1SCC(=O)Nc1nc2ccccc2[nH]1 6653279 HDNGNDHDQQGTIH-UHFFFAOYSA-N 376.279 4.365 0 40 GIAB CCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccc(F)cc1 6757300 XOAGPQUOLLVMJP-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB Cc1ccc(CCNc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1 6805444 SWRVQWDEJGPQIN-UHFFFAOYSA-N 380.455 4.303 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 6860438 YFELFLCYENVIGV-UHFFFAOYSA-N 377.473 4.108 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1c(C(F)(F)F)nc2ccccc21 7055781 HRUGVRTWECGARC-UHFFFAOYSA-N 383.757 4.356 0 40 GIAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnnn1C1CC1)c1ccccc1 8344667 LTYWVYINZRVJLL-IBGZPJMESA-N 375.457 4.206 0 40 GIAB O=C(c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)N1CCCCCC1 8471631 JWFPIYOOPBXGIO-UHFFFAOYSA-N 382.847 4.157 0 40 GIAB COc1ccc(C(=O)c2sc3nc(-c4ccccn4)ccc3c2N)cc1OC 9184300 SBGPBFSBSRUVMS-UHFFFAOYSA-N 391.452 4.189 0 40 GIAB CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12 10213792 YBWPVSOQCUIXOB-HXUWFJFHSA-N 391.471 4.179 0 40 GIAB O[C@H](CN1CCC2(CC1)C[C@@H](O)c1ccccc1O2)c1ccc2ccccc2c1 12293574 GOQSFCPKIPESES-DHIUTWEWSA-N 389.495 4.224 0 40 GIAB O=C(CSc1nccn(-c2cccc3ccccc23)c1=O)c1ccc(F)cc1 12361026 IAWWIBLLPUYPJZ-UHFFFAOYSA-N 390.439 4.500 0 40 GIAB COc1ccc(-c2cc(C(=O)NCCc3c(C)[nH]c4ccccc34)on2)cc1 12372358 PEECXDZCECDFEA-UHFFFAOYSA-N 375.428 4.112 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccccn1 12526981 CIBLLUNLWZSXFN-UHFFFAOYSA-N 377.391 4.462 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1nccn1C 12535042 OYVRJMXBTNVAQP-IBGZPJMESA-N 395.846 4.348 0 40 GIAB Cc1nc2ccc(NC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)cc2s1 12728257 HWXIJAKQKMLQPU-UHFFFAOYSA-N 396.468 4.368 0 40 GIAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1I 12737039 SLERFFRADVVOOF-UWVGGRQHSA-N 397.178 4.142 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@H](C)c3cccc(F)c3)cs2)c1OC 12777314 TUBNJRXJIXUXDB-GFCCVEGCSA-N 386.448 4.457 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(N3CCC[C@H]3C(=O)N(C)C)c2c1C 12817401 XZAWONKTSWXIIW-ZDUSSCGKSA-N 386.546 4.094 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(OCc3cscn3)cc2)cc1F 12872409 IXVGEPDLDFJLCT-CYBMUJFWSA-N 386.448 4.361 0 40 GIAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1cccc(Cl)c1Cl 12994788 NTPBZVOTKLKPAV-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB O=C(/C=C/c1ccccc1)N[C@H](NC1CCCCC1)C(Cl)(Cl)Cl 13301936 MXDFEARPGGHAJN-PCUGXKRQSA-N 375.727 4.435 0 40 GIAB COc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 14006305 PFLLNNXAQZCMAU-QGZVFWFLSA-N 396.487 4.117 0 40 GIAB CS(=O)(=O)NCCc1ccc(-c2csc(-c3cccc(Cl)c3)n2)s1 14103337 ZSTZXMKKPCEUHK-UHFFFAOYSA-N 398.962 4.284 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cc1csc(-c2ccccc2)n1 15473969 PKOYVRFZASAIPF-UHFFFAOYSA-N 393.512 4.067 0 40 GIAB COc1cccc(N/C=C2/C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)c1 18141817 GUHGHGLHSABIJT-PXLXIMEGSA-N 384.435 4.331 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](C)c1ccc2c(c1)CCCO2 19561027 IOVWSQHEVPBTHQ-CYBMUJFWSA-N 379.485 4.330 0 40 GIAB COc1cc(NC(=O)Cc2ccc3c(c2)CCCO3)ccc1-n1nc(C)cc1C 19574698 YDURNHXTXRSHDR-UHFFFAOYSA-N 391.471 4.004 0 40 GIAB c1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1 19871631 BPJQTXBDNZNFPI-UHFFFAOYSA-N 390.527 4.231 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 19933972 FIYKJCONABDLND-KRWDZBQOSA-N 377.488 4.388 0 40 GIAB O=C(NC1CCCCC1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 20241724 LILNSMQZLCQARP-UHFFFAOYSA-N 377.532 4.071 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4OC)cc3)nn12 20609766 DNVMXHYIWVDYLR-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB COC(=O)c1cccc(COC(=O)Cc2csc(-c3cccc(C)c3)n2)c1 21492290 KEYWJSUQGNZBPA-UHFFFAOYSA-N 381.453 4.191 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccccc1Oc1ccccc1 22658478 VSBISNXXYKXQPN-UHFFFAOYSA-N 393.414 4.433 0 40 GIAB O=C(NCC1CCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F 23128060 JQXSBNHBSGBXKI-UHFFFAOYSA-N 382.451 4.409 0 40 GIAB CCOc1ccc(-c2nc(CC(=O)N3CCn4cccc4[C@H]3C)cs2)cc1 30799978 PUYSBRQSSPFIKZ-OAHLLOKOSA-N 381.501 4.156 0 40 GIAB Cc1cccc(CNC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)c1 32578931 ALXJTRITTDLLII-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 32740727 SCWDFZYDOXHOPG-MRXNPFEDSA-N 398.459 4.170 0 40 GIAB CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)C1CCN(C(=O)C2CC2)CC1 32776570 INTSLJHDIQLFJM-MRXNPFEDSA-N 398.547 4.353 0 40 GIAB O=S1(=O)CC[C@@H](N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1 32925315 JXXLFCCPBUMENR-GOSISDBHSA-N 384.328 4.183 0 40 GIAB O=C(NCc1ccco1)c1sc(=S)n2c1nc(O)c1cc(Cl)ccc12 32946415 AMRANZKOCHWYJF-UHFFFAOYSA-N 391.861 4.160 0 40 GIAB Nc1c(C(=O)Nc2ccccc2F)sc2nc3cc4c(cc3cc12)OCO4 35288927 XQFQMEUEHXJFFA-UHFFFAOYSA-N 381.388 4.152 0 40 GIAB COCCn1c(SCCOc2ccccc2Cl)nnc1-c1ccccc1 41294289 ZFKHQEWDHVVWAG-UHFFFAOYSA-N 389.908 4.416 0 40 GIAB CC(C)Oc1ccc(NC(=O)Cc2csc(NC(=O)C(C)C)n2)cc1Cl 44490072 TUMOIKSVKOPNMO-UHFFFAOYSA-N 395.912 4.359 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1ccc2c(c1)CCCC2 44718645 AMCADAHUYUCREF-UHFFFAOYSA-N 379.460 4.190 0 40 GIAB Cc1ccc(-c2nnc(COC(=O)c3ccc(Br)cc3F)o2)cc1 46855039 YYIFTIQPICTTLU-UHFFFAOYSA-N 391.196 4.304 0 40 GIAB CC(C)Oc1ccc([C@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1 49546533 GBCPJLPEERTUDZ-GOSISDBHSA-N 394.496 4.434 0 40 GIAB Cn1c2c(sc1=O)[C@H](c1c(F)cccc1Cl)CC(=O)N2c1ccccc1 49548279 JZGLPOGCXRIJDU-LBPRGKRZSA-N 388.851 4.440 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccccc1 57315265 MNEBVQFWLBUAIV-INIZCTEOSA-N 391.446 4.367 0 40 GIAB CCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccco3)cs2)c1 67165659 SFWITVQNILGLJN-UHFFFAOYSA-N 396.877 4.102 0 40 GIAB O=c1c2sccc2n(Cc2ccccc2Cl)c(=O)n1-c1cccc(F)c1 67258291 BFALQIAIISNUBA-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB O=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 67284277 KKRHLFDLFXGEJL-UHFFFAOYSA-N 395.894 4.297 0 40 GIAB Cc1cc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccc(Cl)c3)no2)on1 69773663 USQHOCFNVGKHRM-KRWDZBQOSA-N 384.867 4.456 0 40 GIAB O=c1[nH]c(-c2ccncc2)nc2cc(-c3cccc(Br)c3)sc12 70694726 JHMXLWUUKFWVMD-UHFFFAOYSA-N 384.258 4.476 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccc(Cl)c1 71980511 XLAPLVORVCMOEI-CZDRUDQFSA-N 379.884 4.198 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 72300984 SDOCKBNRWXASIE-FSPWUOQZSA-N 385.335 4.062 0 40 GIAB COc1ccccc1[C@@H](C)Nc1c(C)c(C)nc2cc(C3CCOCC3)nn12 72337431 QRBDBEFGHPWGLH-MRXNPFEDSA-N 380.492 4.422 0 40 GIAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 72345899 ZUTFRVAYTUMVFG-SFHVURJKSA-N 392.478 4.253 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)/C=C/c1c(C)nn(C)c1Cl 84795641 PTLVGBWSIIRUAP-BQYQJAHWSA-N 393.896 4.149 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)c1cc2ccccc2oc1=O 90592627 JLLADBMTINQNBW-UHFFFAOYSA-N 382.466 4.216 0 40 GIAB CCCCN(C)c1ccc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)cc1 95957854 UDJXPHIESULKAM-UHFFFAOYSA-N 397.538 4.456 0 40 GIAB COc1ccc([C@H](C)[C@@H](C)NCC(=O)Nc2cccc(Br)c2)cc1 95995895 SFMWANULNSKCGM-ZIAGYGMSSA-N 391.309 4.178 0 40 GIAB Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1 96137205 AKJXLUHEGFNAGG-FOCLMDBBSA-N 398.528 4.470 0 40 GIAB CSc1cc(C(=O)Nc2sccc2S(C)(=O)=O)c(Cl)cc1Cl 97014997 XMVNWYOGIQTIIR-UHFFFAOYSA-N 396.342 4.433 0 40 GIAB Cc1cccc(C[C@@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]2C)c1 100147076 HIWFRBDUETWFPH-YOEHRIQHSA-N 386.289 4.434 0 40 GIAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3CCCC(=O)c2ccc(C)cc2)cc1 100159809 BTLVJPHRSSORQX-VXKWHMMOSA-N 393.527 4.481 0 40 GIAB CCCCSc1nnc(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 107082285 DPCFEEWVISBRGX-RFGFWPKPSA-N 385.624 4.463 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1nc(-c2ccccc2)no1 219352037 SBVRZSNSNJDLPS-HXUWFJFHSA-N 387.439 4.364 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 224099065 SXVPFFXHCJIMBU-SFHVURJKSA-N 394.581 4.116 0 40 GIAB COc1ccc(OCCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 224146870 GALLOSZGQJWKDC-UHFFFAOYSA-N 385.504 4.347 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2cccc(Br)c2)cc1 225264359 JHBIWJVPXOYKLN-LBPRGKRZSA-N 395.322 4.212 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225527478 KNJWXFQPFHSCRI-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225738063 RIWNUIJAQHDPSG-QFIPXVFZSA-N 390.524 4.002 0 40 GIAB COc1ccc(CCN2CCC(c3cccc(Nc4cnccn4)n3)CC2)cc1 257323375 WJXKHGJGYQWTQG-UHFFFAOYSA-N 389.503 4.046 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1 260818168 WLHJDKTUBYZWRR-AVRDEDQJSA-N 376.541 4.331 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1C(C)C 260918020 KRIVJEHMIOMHNS-JRGCBEDISA-N 398.576 4.232 0 40 GIAB COc1ccc(Br)c(C(=O)NCc2ccc(-c3ccoc3)nc2)c1 390831321 RFSQCJDHJPKWEV-UHFFFAOYSA-N 387.233 4.043 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)cc1C 409234583 LRHIVSTVEFPWMF-UHFFFAOYSA-N 382.529 4.482 0 40 GIAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Cl 409235839 CLLIQNHHGNMKKZ-MHWRWJLKSA-N 391.254 4.485 0 40 GIAB O=C(O)[C@H](c1cccc(Cl)c1)N1CCC(n2ccc(C(F)(F)F)n2)CC1 565102795 BBESVTFHTOQWEY-HNNXBMFYSA-N 387.789 4.018 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 585183196 MDYDJKGNWLHPBW-GOSISDBHSA-N 394.446 4.482 0 40 GIAB CCCN(C(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)[C@H]1CCCc2cccnc21 613625487 CQLDRPCCPNQTKH-FQEVSTJZSA-N 391.515 4.265 0 40 GIAB CCOc1ccc(C(=O)NC[C@H]2CCN(c3ccccc3Cl)C2)cc1OC 617117336 XJTPIVWESSCEIA-OAHLLOKOSA-N 388.895 4.004 0 40 GIAB COc1cc(CNC[C@H](Cc2cccc(C)c2)C(=O)O)cc(C(F)(F)F)c1 630451559 HQWANZPKVSXGLZ-INIZCTEOSA-N 381.394 4.056 0 40 GIAB C[C@@H](CNS(=O)(=O)c1sc2ccccc2c1Cl)N(C)c1ccccc1 1661648059 JCMIMBXUBMEHEZ-ZDUSSCGKSA-N 394.949 4.358 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1103723 SYFFLRHHEYCHSY-HXUWFJFHSA-N 396.512 4.010 0 40 GIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1511599 GKEYPNHMDFNUJP-KRWDZBQOSA-N 388.508 4.178 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 1787464 KKOMBRMEQGXXTL-UHFFFAOYSA-N 387.435 4.276 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1cccc(F)c1 2345756 WBMRCZDDGIOYSR-KJXAQDMKSA-N 383.463 4.343 0 40 GIAB COc1cccc([C@H]2NC(=O)c3ccccc3O2)c1OCc1ccccc1F 2442380 PYIKNJPNEBINSG-QFIPXVFZSA-N 379.387 4.234 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C 2624881 SDWBZYNOXKCQIP-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(Br)cc2)c1C 2685895 ZUMZARNXTMBRMZ-UHFFFAOYSA-N 380.242 4.215 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1 3043655 IDEKQKHBEUDGHX-GASCZTMLSA-N 393.512 4.166 0 40 GIAB O=C1/C(=C/c2cc(OC(F)F)ccc2Br)N=C2CCCCCN12 3215688 CFUIWTYRKQTBSG-LCYFTJDESA-N 385.208 4.206 0 40 GIAB Cc1sc2ncnc(OCC(=O)N3CCC(Cc4ccccc4)CC3)c2c1C 3349914 USNKSPRLLFIOJA-UHFFFAOYSA-N 395.528 4.168 0 40 GIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1 3356469 GVBRIVXINDONBP-SOFGYWHQSA-N 381.259 4.477 0 40 GIAB O=C(CCC1CCCCC1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 3555343 RCHQKCPBRMHJRZ-SDXDJHTJSA-N 386.517 4.200 0 40 GIAB COc1cc(OC)cc(-c2nc(-c3cc4cc(C)ccc4nc3OC)no2)c1 4295352 MGYMAECZCANQQY-UHFFFAOYSA-N 377.400 4.286 0 40 GIAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3c(F)cccc3Cl)C2)cc1OC 4317683 WQPQZMVKZOHZDP-MRXNPFEDSA-N 376.815 4.194 0 40 GIAB COC(=O)c1cc(NCc2cccc(Cl)c2Cl)ccc1N1CCOCC1 4705459 ZMLODLJYBLADHR-UHFFFAOYSA-N 395.286 4.229 0 40 GIAB COc1ccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3ccccn23)cc1OC 4790783 VVMQELJDLIBVCB-UHFFFAOYSA-N 391.402 4.410 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)c1OC 4854372 YOGKOVDFLUFCBJ-FQEVSTJZSA-N 395.434 4.282 0 40 GIAB CCN(CC)C(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 4861489 HLNIHSHZVJINSS-UHFFFAOYSA-N 377.488 4.301 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=S)Nc2cccc(Cl)c2)CC1 4888659 ZUCHYHFKLHHLHF-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB CC[C@H](C)COc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 5030202 INTMHFZOBZANIH-AWEZNQCLSA-N 385.489 4.164 0 40 GIAB C[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1nnc2ccccn12 5489363 YKSDDPOLVQRQJK-LBPRGKRZSA-N 393.274 4.073 0 40 GIAB COc1ccc(CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1F 5840067 XJVSXPNHXGITLO-QFIPXVFZSA-N 384.451 4.099 0 40 GIAB O=C1C[C@@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2ncnc2N1 6225760 FLEUXFXXKPRVSF-INIZCTEOSA-N 389.242 4.096 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)C1c2ccccc2Oc2ccccc21 6335637 MDGZKGWAXOLVSQ-LJQANCHMSA-N 388.467 4.471 0 40 GIAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)c(OC)cc1Cl 6501517 LQHXMWJJKAJCMT-UHFFFAOYSA-N 378.881 4.101 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1nn2cc(-c3ccccc3)nc2s1 6537849 HYIXSFYFIDCWPL-UHFFFAOYSA-N 386.839 4.432 0 40 GIAB COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 6736484 XICJWTQQWMSYCT-UHFFFAOYSA-N 378.819 4.335 0 40 GIAB Cc1cc(C(=O)Cn2ncc(=O)c3ccccc32)c(C)n1CCc1cccs1 7245516 ZDPGMJROMFQLOU-UHFFFAOYSA-N 391.496 4.002 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc(CN2CCCC2=O)cc1 7312698 QUDCNZFSQBPGGX-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2ccccc2Cl)cc1 7445512 XZTPIZZLDKRIEF-UHFFFAOYSA-N 382.895 4.213 0 40 GIAB CCCNC(=S)NC[C@@H](c1cccc(OC)c1OC)c1c[nH]c2ccccc12 7661925 PMPYNNAXDMCSFX-SFHVURJKSA-N 397.544 4.191 0 40 GIAB O=S(=O)(c1ccc(-c2csc(-c3ccccn3)n2)cc1)N1CCCCC1 7845356 GDVSUNMWCMXAPQ-UHFFFAOYSA-N 385.514 4.047 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 8115962 LCCHISPVRQRZCT-UHFFFAOYSA-N 377.771 4.015 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 8650170 PHEHYSROBRBPDY-UHFFFAOYSA-N 378.472 4.407 0 40 GIAB CC[C@@H](CO)Nc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 8659759 YOYSPMLDGBAKGI-ZDUSSCGKSA-N 398.507 4.004 0 40 GIAB CCOC(=O)CSc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(O)n1 8965120 ZOIIXWJPBBFLLM-UHFFFAOYSA-N 389.260 4.245 0 40 GIAB CCCCCc1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 10093930 DSOFUINFRXHGMG-UHFFFAOYSA-N 386.517 4.212 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 10322492 LIVGLGKUBMROKW-UHFFFAOYSA-N 394.434 4.067 0 40 GIAB CCCCC(F)(F)[C@]1(O)CC[C@@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 11681012 WGFOBBZOWHGYQH-MJEZEWASSA-N 390.467 4.310 0 40 GIAB biogenic Cc1ccsc1CN(Cc1c[nH]nc1-c1ccc(Cl)cc1)C[C@H](C)O 12116724 XTJCWRKROHBKBG-AWEZNQCLSA-N 375.925 4.483 0 40 GIAB O=C(NCc1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccco1 12323198 WUVGAKJNUPFPJO-UHFFFAOYSA-N 383.810 4.400 0 40 GIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC(C)CC3)c2c1 12437825 QGUSEFHMLNWVFB-UHFFFAOYSA-N 396.512 4.313 0 40 GIAB Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)n1 12552718 XKUQCVRBIUXVGQ-UHFFFAOYSA-N 391.496 4.211 0 40 GIAB CC(=O)Nc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1 12620967 MKTHFPPPYIIRFP-UHFFFAOYSA-N 379.485 4.049 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)ccc21 12853239 VAMRCVPKITWCCW-UHFFFAOYSA-N 391.456 4.030 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714126 BRGRKVKNUOXSLK-GOSISDBHSA-N 394.924 4.140 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14199913 FBXRDWCFYFKGSH-KBXCAEBGSA-N 396.453 4.253 0 40 GIAB Cc1sc2nc(CSc3nc(CCC4CCCC4)n[nH]3)[nH]c(=O)c2c1C 14805630 CWCXMFNCZFXMHP-UHFFFAOYSA-N 389.550 4.135 0 40 GIAB CCc1nn(CC(=O)Nc2cc(Cl)ccc2Cl)c(=S)n1-n1cccc1 16807015 ZOGQLZDKJVLXSK-UHFFFAOYSA-N 396.303 4.035 0 40 GIAB CCc1cccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c1 16843804 FVEDRPYZBCJSPG-UHFFFAOYSA-N 395.459 4.260 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(Cc2ccncc2)cc1 17079655 FQPWVODMBQFTIY-NPDDRXJXSA-N 390.483 4.304 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(=O)N(C)C)C1 19501245 SYNRXNYDHSQHMZ-HSZRJFAPSA-N 398.572 4.455 0 40 GIAB O=C(c1cccc2cccnc12)N1CCC(c2ccc(-c3cncnc3)cn2)CC1 19689114 YFOJXOUJEHWRLK-UHFFFAOYSA-N 395.466 4.107 0 40 GIAB Cc1cc(N2CCO[C@@H](c3ccc(Cc4ccccc4Cl)cn3)C2)nc(C)n1 19692922 KDYRSQRCCBSGLQ-OAQYLSRUSA-N 394.906 4.311 0 40 GIAB O=C(Nc1ccc2c(c1)CN(Cc1ccccc1)C2)c1cc(-c2ccccn2)n[nH]1 19717587 YKFNXCIAQLWQJT-UHFFFAOYSA-N 395.466 4.240 0 40 GIAB O=C(Cc1cccc(F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19934922 AIPOSTHDFUAEDY-UHFFFAOYSA-N 388.486 4.302 0 40 GIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(OC)c(OC)c1 20112276 CEPDALXZKYCMAE-HXUWFJFHSA-N 379.456 4.331 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)cc2)CC1 20458094 JWIKFEIUDQZYGS-SFTDATJTSA-N 385.596 4.016 0 40 GIAB CCCc1nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2s1 22255072 CTBJLJFPPPRXGY-UHFFFAOYSA-N 376.503 4.367 0 40 GIAB COC(=O)c1sccc1S(=O)(=O)Oc1ccc(Oc2ccccc2)cc1 23390931 IZRCFGMCSWXCMS-UHFFFAOYSA-N 390.438 4.095 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(COc2ccccc2)cc1)c1cccs1 23845959 KAXSOJNNBNLAAM-HXUWFJFHSA-N 380.513 4.360 0 40 GIAB O=C(Cc1coc2ccc3ccccc3c12)N1CCN(Cc2ccccc2)CC1 24102766 SURGMEITZDUEKQ-UHFFFAOYSA-N 384.479 4.473 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)Cc2csc(-c3ccco3)n2)cc1 25580043 XAVMBQUXXNEWTI-UHFFFAOYSA-N 378.457 4.387 0 40 GIAB O=C(Nc1ccccc1OCC(F)(F)F)c1ccc(N2CCCCC2=O)cc1 26136664 BRDMJPDOKMICOI-UHFFFAOYSA-N 392.377 4.397 0 40 GIAB CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(OC)c(Cl)c1 27825164 LSDVIGZDUBMPIV-UHFFFAOYSA-N 392.908 4.221 0 40 GIAB CCc1ccc(OCc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)o2)cc1 27974178 JJBVKYNPOYQIPD-UHFFFAOYSA-N 395.455 4.368 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2nc(-c3ccccc3)no2)cc1 28342331 YSGAMTNIRSEESU-LJQANCHMSA-N 377.444 4.042 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1nn(-c2ccccc2F)c2c1CCC2 32059540 ITATXIHRMHAGKT-UHFFFAOYSA-N 391.446 4.102 0 40 GIAB CCCN(Cc1nnc(-c2cccs2)o1)S(=O)(=O)c1cc(C)sc1C 32551283 OGEAYXKHCNCORN-UHFFFAOYSA-N 397.547 4.077 0 40 GIAB Cc1cc(C(=O)Nc2ccc(F)cc2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272013 KGADKYJNZLWKRX-UHFFFAOYSA-N 396.443 4.192 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C)COc1ccc(OC)cc1 38755442 UIHQJXLEJZPADE-RDTXWAMCSA-N 377.868 4.090 0 40 GIAB C[C@H](NC(=O)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(F)c1 40103434 SPIIWHISYCWKRR-LBPRGKRZSA-N 395.837 4.338 0 40 GIAB CN(C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1nccs1 40133657 TZPFNAJTEGEKDU-UHFFFAOYSA-N 386.860 4.069 0 40 GIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(C)nc2ccccc12 40159549 XBFXGMCWJRIBSU-UHFFFAOYSA-N 391.471 4.043 0 40 GIAB CCc1ccc(OCC(=O)Nc2ccc(C)c(I)c2)cc1 40160306 CCMVIAKWPCRWLZ-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NCc1cccc(C(=O)O)c1 40286540 PELVDJNIJRFZQB-UHFFFAOYSA-N 386.860 4.021 0 40 GIAB CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cc(C)ccc1OC 41077048 LIPVPMMLXXJBBG-UHFFFAOYSA-N 379.460 4.289 0 40 GIAB COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2Cl)cc1OC 45442544 NIYBMJNEIKABDR-NSHDSACASA-N 384.259 4.267 0 40 GIAB O=C(Nc1cccc2cccnc12)C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1 48980013 UCWSOBIAZMLUMK-SFHVURJKSA-N 379.847 4.094 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)CSc1nc2ccccc2o1 53315852 IUJPRHYURXXROU-AWEZNQCLSA-N 384.505 4.065 0 40 GIAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CCOc3cccc(F)c3)cc2)C1 58064397 GHYOYHFGHDRKRG-SFHVURJKSA-N 384.495 4.143 0 40 GIAB CO[C@H](C)c1cccc(NCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 58308259 GOWIHPBWHZYOLG-MRXNPFEDSA-N 395.503 4.117 0 40 GIAB CCCn1nc(C(=O)N(C2CC2)[C@@H](C)c2cccc(C(F)(F)F)c2)ccc1=O 58700981 URXWDBYXTRVRNP-ZDUSSCGKSA-N 393.409 4.038 0 40 GIAB CCOc1cccc2cc([C@@H](C)NC(=O)NCc3c(C)nn(CC)c3C)oc12 67385349 VYRHNNDNGOFELS-CQSZACIVSA-N 384.480 4.225 0 40 GIAB O=C(CSc1ccc(F)cc1)NCC1CCN(c2nc3ccccc3o2)CC1 70932216 XWKIAROJVGALDB-UHFFFAOYSA-N 399.491 4.092 0 40 GIAB CCCN1CCCC[C@H]1c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216481 UFAMEDMPFIVVNN-IBGZPJMESA-N 388.556 4.076 0 40 GIAB CCC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(=O)N(C)C)CC1 72345290 YZHYGWONCHECNF-UHFFFAOYSA-N 378.516 4.003 0 40 GIAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1Cc1cnc(C)s1 72370324 FQQHTJTYIDVJPX-AWEZNQCLSA-N 385.558 4.233 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1cccc(Nc2nccs2)n1 72375287 DDTZNKHSFVWZIS-KRWDZBQOSA-N 382.464 4.327 0 40 GIAB COC(=O)N1CCc2ccccc2[C@@H]1C(=O)Nc1ccccc1C(F)(F)F 77199995 AYWUVXJNVHAAJE-MRXNPFEDSA-N 378.350 4.010 0 40 GIAB O[C@@H](CN1CCC([C@@H](O)c2ccccc2)CC1)c1ccccc1C(F)(F)F 84522224 FICNGSBHBDMXFG-PMACEKPBSA-N 379.422 4.184 0 40 GIAB CCCNC(=O)C1(NCc2csc(-c3ccc(F)cc3)n2)CCCCC1 95964664 VXPJYGBKKRYBEC-UHFFFAOYSA-N 375.513 4.268 0 40 GIAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCC(c2ccccc2)CC1 101408145 JXOWZVAXKJPSBR-UHFFFAOYSA-N 396.531 4.101 0 40 GIAB Cc1cc(N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)n2nc(C(F)(F)F)nc2n1 109030570 DSPAHDPBSOHCLI-QMTHXVAHSA-N 391.397 4.337 0 40 GIAB Cc1ccc(-c2nnc(CNc3ccc(OCCO)cc3C(F)(F)F)o2)cc1 133760443 QISSPONELOUADO-UHFFFAOYSA-N 393.365 4.047 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 218966657 XSCOBCSKRXUTNG-UHFFFAOYSA-N 380.488 4.255 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219319233 CGOORISBNKNIPY-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cccc(C)c1)S(C)(=O)=O 220502590 WIBGDUVDBFLFCU-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 222926689 MIHBQQUUQHSSGM-QGZVFWFLSA-N 386.923 4.053 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 222974331 ATXJUNAOOYKIRZ-IBGZPJMESA-N 393.487 4.478 0 40 GIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCC 224064808 YFTCUQDVAIJDHW-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC(C)CSc1nnc(NS(=O)(=O)c2ccc3ccccc3c2)s1 225386530 VQKZYSURUJRMGM-UHFFFAOYSA-N 379.532 4.240 0 40 GIAB Cc1nccn1-c1ccc(CNC(=S)Nc2cccc(OC(C)C)c2)cc1 225458410 NIXGXAQGHAAGAK-UHFFFAOYSA-N 380.517 4.455 0 40 GIAB Cc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225604771 WVORQYROWCDIHR-STZFKDTASA-N 390.508 4.452 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCC)c(C(=O)OCC)c2)CCCCC1 225851441 GYBVKIWTNVYPCZ-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCSC3CCCCC3)ccc2c1 225873932 WOCDDSWQGNUKDB-UHFFFAOYSA-N 379.547 4.193 0 40 GIAB NNc1nc2c(Br)cc(NC(=O)c3cccc(Cl)c3)cc2s1 226310217 CRQHWNWOAWEOGM-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB COc1ccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)cn1 257254673 KEETVVMETNYUEN-LJQANCHMSA-N 395.434 4.176 0 40 GIAB Clc1ccccc1CN1CCO[C@@H](c2cc(CCOc3ccccc3)[nH]n2)C1 257297591 RHZAYTTWAYKQGJ-JOCHJYFZSA-N 397.906 4.258 0 40 GIAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc3[nH]cnc3c2)CC1 257304127 SKEOANVVURLIQI-UHFFFAOYSA-N 379.504 4.240 0 40 GIAB Cc1[nH]c2ccc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C 257336603 YPELOMJGIFIAJV-UHFFFAOYSA-N 384.501 4.201 0 40 GIAB COc1ccc(N[C@H]2CCCn3c2cnc3C(=O)Nc2cccc(F)c2)cc1 306129691 IKFFZBYCOVAFNF-SFHVURJKSA-N 380.423 4.230 0 40 GIAB Cc1csc(C(=O)N(CCn2ccc(-c3ccncc3)n2)C2CCCC2)c1 390826444 LKGWKXIZMVTHME-UHFFFAOYSA-N 380.517 4.400 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@@]2(c2c[nH]c3ccccc23)C(F)(F)F)c(C)n1 622981071 RNURIIVMLXTAOQ-LJQANCHMSA-N 388.393 4.269 0 40 GIAB O=C(NCCc1c[nH]c2cc(Cl)ccc12)N1CC[C@]2(C1)OCc1ccccc12 681185759 QPUWLKJPAQMKCM-JOCHJYFZSA-N 395.890 4.205 0 40 GIAB C[C](OC(C)(C)C)[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 1560405315 AOKXBTRWPQCBFI-OAQYLSRUSA-N 382.480 4.253 0 40 GIAB O=C(Nc1cc(F)ccc1F)N1CCC[C@H](c2nc(-c3cccs3)no2)C1 1889228961 NOKTVKNAUSTHAK-NSHDSACASA-N 390.415 4.488 0 40 GIAB Cc1ccc(Cn2c(CNC(=O)COc3ccccc3)nc3ccccc32)cc1 646677 AHYYIMMGQZLSDN-UHFFFAOYSA-N 385.467 4.088 0 40 GIAB COc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 848377 DQGCNFUYBGTNBD-UHFFFAOYSA-N 388.876 4.413 0 40 GIAB CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccn1 1362678 DBRFKYIIHXQEMN-HNNXBMFYSA-N 381.505 4.178 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C)cc4)no3)C2)c1 1363496 KEXVZHNHGLLMJT-GOSISDBHSA-N 377.444 4.073 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2234376 QSRHTSLMOXJNBH-OAHLLOKOSA-N 388.471 4.418 0 40 GIAB Cc1ccc(-c2nn(CCC(=O)NC3CCCCC3)c(=O)c3ccccc23)cc1 2262990 KPRUGNKFOXOFHS-UHFFFAOYSA-N 389.499 4.211 0 40 GIAB Cc1nn(CCc2nnc(Nc3ccc(F)cc3)s2)c(C)c1Br 2788682 BUEHERPSHYVSAC-UHFFFAOYSA-N 396.289 4.239 0 40 GIAB CCO[P@@](=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N(C)C 3109776 YNAHPEGXPQPBJT-SANMLTNESA-N 390.807 4.326 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)c3ccc(F)cc3)s2)c1 3439605 FVLZHXMGMJSBAS-UHFFFAOYSA-N 375.450 4.404 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)c2cc(C)oc2C)c2ccccc2)c1 3463881 BFCLVKPOWNOXJG-HXUWFJFHSA-N 379.412 4.442 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)c1 4138369 NWBHWSHDMKDLEC-UHFFFAOYSA-N 391.500 4.311 0 40 GIAB CC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 4288548 BORVKOYJBNFFKG-XDHUDOTRSA-N 392.499 4.326 0 40 GIAB CC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F 4736142 KVGZYHCBHXBJEJ-UHFFFAOYSA-N 376.501 4.206 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816730 JWPGWZMHLYBKIN-WOJBJXKFSA-N 376.460 4.010 0 40 GIAB Cc1cc2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)n2c2ccccc12 4843535 SGYBASPIHPMQNF-UKPHBRMFSA-N 382.533 4.224 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@H]2c2ccc(CC)cc2)cc1 4928837 RPCMCPZDLWMXFA-OAQYLSRUSA-N 389.455 4.207 0 40 GIAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C 5200071 NIYBHPJPZNNKCS-UHFFFAOYSA-N 378.394 4.411 0 40 GIAB COc1cccc(-c2noc(COC(=O)c3ccccc3C(F)(F)F)n2)c1 5977471 RQROARDBWIFSFF-UHFFFAOYSA-N 378.306 4.121 0 40 GIAB CCCn1c(NC(=O)CCCOc2ccc(C(C)=O)cc2)nc2ccccc21 6153884 KBDGXSTWNSXGGJ-UHFFFAOYSA-N 379.460 4.447 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1 6346606 YAZPLIHEFSVSMR-UHFFFAOYSA-N 396.516 4.248 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1Cl 6418641 LFPBPRZEADZBRI-UHFFFAOYSA-N 395.286 4.481 0 40 GIAB Cc1nc(NS(=O)(=O)c2ccc3ccccc3c2)c2c3c(sc2n1)CCC3 6623404 DOYCCZCUQGYSOW-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1c(C)cccc1C 7428293 GMDRGQNESAYLLQ-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB Cc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1Cl 7939763 ONKQCHLJWSAPJL-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CSc1ccc(C(=O)CCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1 7987207 QLLSRDKURZZKHQ-INIZCTEOSA-N 393.512 4.435 0 40 GIAB Cc1cc(C(=O)CCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)s1 7990701 YFNQWDTXBYLYSG-HNNXBMFYSA-N 381.501 4.391 0 40 GIAB O=C(NCc1ccccc1)c1cccc(OCc2nc(-c3ccsc3)no2)c1 8222461 PEZOVFLOOOWSPU-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB S=c1[nH]c2ccccc2c2nc(COc3ccccc3Br)nn12 8381988 STOJKLIEUJFHPD-UHFFFAOYSA-N 387.262 4.282 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062157 UTCXOCBYCCVPLW-UHFFFAOYSA-N 380.473 4.442 0 40 GIAB COc1ccc(-n2ccnc(SCc3ccc(Cl)cc3)c2=O)cc1OC 9761363 VZPJVVDVVVCMAL-UHFFFAOYSA-N 388.876 4.195 0 40 GIAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cccc(C(F)(F)F)c1 9842135 IJQBRGRAKJNRDT-QGZVFWFLSA-N 380.391 4.051 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc(OC)cc2)n1 10036656 MWIPSAXUKTUBFG-IBGZPJMESA-N 379.460 4.481 0 40 GIAB COc1cc(C)c(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cc1OC 12345425 FKCLYYIKCLJSPV-DETIRCLXSA-N 385.479 4.166 0 40 GIAB Cc1c(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)oc2ccc(F)cc12 12560041 MZQOAJJCRVCJNV-SFHVURJKSA-N 381.382 4.272 0 40 GIAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3CC(C)C)nc2n1 12620412 JTUWEGPGPRWPOV-UHFFFAOYSA-N 393.516 4.004 0 40 GIAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(OC(C)=O)OC(C)=O 12657290 LMOAKIHOZGZJJD-CZYKHXBRSA-N 386.488 4.374 0 40 GIAB biogenic Cc1nc2cc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)ccc2o1 12740528 NALMUDPETABBGD-JTQLQIEISA-N 375.222 4.305 0 40 GIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NC3CCN(C(C)C)CC3)c(C)c12 12778426 IQHIGGKCPPYFLF-UHFFFAOYSA-N 398.532 4.171 0 40 GIAB CC(C)c1cc(C(=O)N[C@@H]2CCOc3ccccc32)c2cnn(C(C)C)c2n1 12878178 ZMGUMADQNZZVIY-GOSISDBHSA-N 378.476 4.389 0 40 GIAB Cc1ccc(-c2nc(CN3C(=O)NC4(C3=O)[C@H](C)CCC[C@H]4C)co2)c(C)c1 12984069 SOSPQCDPKGYHIU-HZPDHXFCSA-N 381.476 4.205 0 40 GIAB O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)NC1CCCC1 16850156 SHBNCWAYIDWVCI-UHFFFAOYSA-N 385.411 4.387 0 40 GIAB CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]21 19235218 BAKIWIWRUKMIMU-VABKMULXSA-N 382.935 4.485 0 40 GIAB O=C(NCc1ccc(F)cc1)c1cc(C2CCN(Cc3cccs3)CC2)no1 19343413 VIMDIEUZMPXYQC-UHFFFAOYSA-N 399.491 4.185 0 40 GIAB Cc1nn(C)cc1-c1cc(C(=O)N2CCC(CCc3ccccc3F)CC2)on1 19584054 KTKSKUVPIKQVNI-UHFFFAOYSA-N 396.466 4.008 0 40 GIAB CC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCc2ccccc2C1 20121041 BDKJPZUOKPYOFX-LJQANCHMSA-N 381.911 4.229 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(C(C)C)on2)sc(C(=O)CC)c1C 20572797 VMKSQPNNFDHLOC-UHFFFAOYSA-N 378.450 4.190 0 40 GIAB Cc1cccc(OCC(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 20611156 LGLXKIPFBUXNGK-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1nc2c(s1)CCCCC2 22383739 HYAKAQAIRPAARW-UHFFFAOYSA-N 397.548 4.190 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)CCNC(=O)c3ccsc3)n2)c1 22424266 TXERQIHMYLTNHD-UHFFFAOYSA-N 385.514 4.247 0 40 GIAB O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(Cl)cc2)s1 23043098 GKHDOQUQAFKQAB-UHFFFAOYSA-N 386.908 4.316 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)cc1 25609916 DUYWHNFYTRASIZ-YJBOKZPZSA-N 386.517 4.019 0 40 GIAB C[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccccc1 26755370 CVDGCIDJVSGZNN-WMZHIEFXSA-N 386.495 4.468 0 40 GIAB CC(=O)c1cccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)c1 27643058 HQPSOHFRYDALQE-UHFFFAOYSA-N 392.438 4.301 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCCCC2)cc1Cl 27663928 OVGJXQQDZUTTCE-MRXNPFEDSA-N 378.925 4.367 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2ccsc2c1=O 27818837 SJSLVKZMBGFCNT-UHFFFAOYSA-N 393.921 4.171 0 40 GIAB O=C(Nc1ccccc1)c1sc(CCN2CCCC2=O)nc1-c1ccccc1 30447854 NBAPJMBFMKFTHR-UHFFFAOYSA-N 391.496 4.227 0 40 GIAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(F)cc2Br)cc1OC 40108836 LXLVOCKNGTTZCL-NSHDSACASA-N 396.256 4.405 0 40 GIAB CCc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)sc2c1 40160295 SGGUBFSWDWMDLP-OAHLLOKOSA-N 379.485 4.159 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc1OC 40283428 CWJKCTXSZQBZRG-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)nc(N2CCC(C)CC2)n1 44169136 USQIIHJXPWAXSG-UHFFFAOYSA-N 382.508 4.162 0 40 GIAB C[C@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1cccc(C(F)(F)F)c1 44866592 DFQYRWTXDYWGCL-JTQLQIEISA-N 380.395 4.053 0 40 GIAB CC(=O)O[C@@H](CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1 45329751 RVZCOWDYEYRQKT-UXHICEINSA-N 399.418 4.320 0 40 GIAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)C3 46381175 ZUEXBODCAKUVJO-MJGOQNOKSA-N 380.488 4.078 0 40 GIAB C[C@@H](Sc1nncn1[C@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 48355391 YFXAAKUGCBVPHF-CHWSQXEVSA-N 388.443 4.285 0 40 GIAB COc1cc(C(=O)N2c3ccccc3C[C@@H]2C)ccc1OCc1c(C)noc1C 50078720 YDDZDGQBCXAQFS-AWEZNQCLSA-N 392.455 4.470 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1N[C@H](C)C(=O)Nc1ccc(F)c(F)c1F 55471424 RRHRDOOBCDVXCZ-GFCCVEGCSA-N 388.393 4.346 0 40 GIAB Fc1ccc(CCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3)n2)cc1 57761945 ICCPKQPKJYNVOE-UHFFFAOYSA-N 377.398 4.467 0 40 GIAB Cc1ccccc1NC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 58167699 QTLFQIAMFMFBNO-UHFFFAOYSA-N 382.888 4.053 0 40 GIAB O=C(OCc1cc(-c2ccccc2)no1)c1ccc(-c2cccs2)[nH]c1=O 58375287 AYRBLDKBMMRPJO-UHFFFAOYSA-N 378.409 4.115 0 40 GIAB Cc1cc(NC(=O)[C@H](C)[S@](=O)Cc2c(C)cc(C(C)(C)C)cc2C)no1 69818178 TZDQUDCQTRWIPD-HAWMADMCSA-N 376.522 4.173 0 40 GIAB COc1ccc(OC)c(CNC(=O)c2sc(NC3CCCCC3)nc2C)c1 71326688 ACTZDYXJYKFRII-UHFFFAOYSA-N 389.521 4.143 0 40 GIAB Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 72230249 BVOIUVVOUVNOJD-UHFFFAOYSA-N 384.694 4.191 0 40 GIAB Cn1c(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)nc2cc(Cl)ccc21 72275336 IOWWBABPCSQUIS-UHFFFAOYSA-N 387.270 4.334 0 40 GIAB Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)SCC(O)=N2 95472494 YJEVAPAZYPPRJA-IBGZPJMESA-N 393.468 4.362 0 40 GIAB COc1cccc(C(=O)N2N=C(c3ccco3)C[C@H]2c2cccc(OC)c2)c1 95946171 LWQJKXGMGMXTMO-FQEVSTJZSA-N 376.412 4.288 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 96234468 VAMKTLJYDZMBNO-INIZCTEOSA-N 385.489 4.313 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cc(C)cc(C)c3)n2)cc1 98212230 ULSMZHKCZKAHAV-IBGZPJMESA-N 377.444 4.339 0 40 GIAB CCc1nnc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)s1 102191112 SHQYYROWIGPPIO-CHISNJGVSA-N 384.343 4.163 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4cccc(O)c4)C3=C(O)C2)cc1 102597166 OJENAJPJMBKTSX-YCRPNKLZSA-N 388.427 4.058 0 40 GIAB COc1cccc([C@H]2C3=C(O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1 102604288 GZFQLWAWZVGPJB-QKKBWIMNSA-N 388.427 4.058 0 40 GIAB COc1ccccc1NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 107100861 RKITTXCUGHZRDE-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c2C)n1 109039191 LICVCQOIPWBBHB-ONTRVFCTSA-N 397.567 4.015 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)cc(C)c3C)n2)cc1 219304486 ARFMCEOFXXANQH-SFHVURJKSA-N 393.487 4.396 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222749195 LDQYBFAGEHGKSP-SFHVURJKSA-N 398.572 4.419 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223491652 QJKBLTIMMUQWFU-UXHICEINSA-N 391.544 4.206 0 40 GIAB CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224969373 GIODMQUJKFXMIS-UHFFFAOYSA-N 383.897 4.351 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1C1CCCC1 225006480 QPNSQEJTUMLRCJ-SFTDATJTSA-N 389.528 4.182 0 40 GIAB Cn1c(/C=C2/SCCN2C(=O)COc2ccccc2Cl)nc2ccccc21 225235835 HFVXUPNOELKEML-UDWIEESQSA-N 399.903 4.180 0 40 GIAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H]1COc2ccccc2O1 225279466 FRALHJPPHRFHIZ-RTBURBONSA-N 383.488 4.098 0 40 GIAB CC(C)Oc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1 225743861 PNRFVSLCYHUBDG-UHFFFAOYSA-N 383.561 4.209 0 40 GIAB O=C(Nc1ccccc1F)c1snnc1-c1ccc(Br)cc1 225783323 UHGOYFROGIWFPA-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccccc1F 225818706 FXDPIKSUFNGESW-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB CCCCCCOc1ccc(OS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1 226857397 IVMIFXOESPEYQH-UHFFFAOYSA-N 392.473 4.420 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 408629197 PJTNRYKZGLMQDW-UHFFFAOYSA-N 386.517 4.403 0 40 GIAB COc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408699939 XNJOCJOUHJNIBB-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB Cc1cc2c(cc1/C=C1/SC(=O)N(CCCc3ccccc3)C1=O)OCO2 409129652 VNTFSEATDLWZCF-XDHOZWIPSA-N 381.453 4.393 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1ccc(O)cc1)C(=O)c1nccc2ccsc12 626273023 WNYSWWAWPMRZPM-GOSISDBHSA-N 395.528 4.129 0 40 GIAB O=C(Cc1ccccc1Br)Nc1ccc(-c2ccccc2F)nn1 1539450263 MMADTTRRLCNILH-UHFFFAOYSA-N 386.224 4.226 0 40 GIAB O=C(C1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 1565550624 DLRUVVJSZDPAPA-UHFFFAOYSA-N 394.559 4.170 0 40 GIAB COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccccn1 876705 XUUBBVRNBZXKSK-GYHWCHFESA-N 387.395 4.027 0 40 GIAB CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 985941 ZGZDCHHOAYNSOQ-LBPRGKRZSA-N 396.541 4.332 0 40 GIAB CCOC(=O)C1=C(N)OC2=C(COC(C)=C2)[C@H]1c1ccc(Cl)cc1Cl 1104376 YNOCNLSQOCGWLZ-OAHLLOKOSA-N 382.243 4.029 0 40 GIAB COc1ccc([C@H]2NCC[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 1293559 ADRGNPCYQFCFPB-NOZRDPDXSA-N 384.479 4.214 0 40 GIAB biogenic Cc1cccc(N2C(=O)C[C@H](c3cccc(Br)c3)C3=C2COC3=O)c1 1427605 LDSFBOMHQOKYLK-MRXNPFEDSA-N 398.256 4.089 0 40 GIAB CCCCOc1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1 1787829 PMOUNTUURPXIFV-UHFFFAOYSA-N 381.428 4.298 0 40 GIAB biogenic Cc1c(C(=O)C(F)(F)F)c2n(c1C)CCn1c(C)cc(C(=O)C(F)(F)F)c1-2 2322808 YSJIIMACGGQPAB-UHFFFAOYSA-N 392.299 4.385 0 40 GIAB CCSc1nc(NCC(OC)OC)c2c3c(sc2n1)CO[C@](C)(CC)C3 2417960 QVSQJAJPNPQDQG-GOSISDBHSA-N 397.566 4.076 0 40 GIAB CCn1cc(CN(C)C(=O)c2ccccc2COc2ccc(F)cc2F)c(C)n1 2788254 ZZBIKUAVZIFUOK-UHFFFAOYSA-N 399.441 4.341 0 40 GIAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC1CCCCC1 3314116 HNKBFTXVWTUMDB-UHFFFAOYSA-N 399.874 4.177 0 40 GIAB Cc1cc(C)cc(N(CCC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c1 3316909 ZWRLBQAGQJIQOY-UHFFFAOYSA-N 383.469 4.127 0 40 GIAB CCOc1ccc2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2c1 3358801 DGVOPJOGRHLHAQ-UHFFFAOYSA-N 381.457 4.074 0 40 GIAB COc1ccc(OC)c(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1 4000141 FIBWLORJVGAWRX-YKATVRGKSA-N 392.499 4.039 0 40 GIAB biogenic Cc1cccc(NC(=O)CSc2ccc3nnc(-c4cccs4)n3n2)c1C 4326594 FVZAESTZGDZHCF-UHFFFAOYSA-N 395.513 4.200 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1 4816755 ISEWPZZTKZBPAM-PMACEKPBSA-N 376.460 4.073 0 40 GIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)C12CC3CC(CC(C3)C1)C2 4932568 XCIHFCVNDPCIGC-UHFFFAOYSA-N 390.409 4.144 0 40 GIAB CC(C)c1ccc(N(C(=O)c2ccc(Cl)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 5081507 ZHFRRDSYZLTKRF-LJQANCHMSA-N 389.904 4.421 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 5169584 QXPSRDQJBLPTGP-UHFFFAOYSA-N 376.199 4.498 0 40 GIAB Cc1ccccc1OCCCCn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 5183172 NIUNMYDIGORBIS-CQSZACIVSA-N 383.517 4.145 0 40 GIAB CCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCCC2)cc1 6073273 XIMOYJPIEGDZEF-GOSISDBHSA-N 387.505 4.267 0 40 GIAB Cc1ccc(-c2csc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c23)cc1 6087507 PFCKTQIYETUZNT-UHFFFAOYSA-N 376.437 4.210 0 40 GIAB O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cn1 6607136 KBLPHEUVZUXTGG-QHHAFSJGSA-N 385.634 4.237 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1 6650562 XVAXNHZJWJITRA-UHFFFAOYSA-N 389.835 4.092 0 40 GIAB CSc1ccc(CN(C)CC(=O)Nc2ccc(N3CCCCC3)cc2)cc1 6786113 ACFBZNBMZGSOMQ-UHFFFAOYSA-N 383.561 4.469 0 40 GIAB O=c1[nH]c(/C=C/c2cc(Br)ccc2OC(F)F)nc2ccccc12 6909537 KXDBOBMUZNSNCW-VMPITWQZSA-N 393.187 4.457 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1 6941996 QKLYPJXWYRCLSG-NSHDSACASA-N 396.668 4.215 0 40 GIAB Cc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)c1C 6967911 GKTJDHMSKNXZJT-AQTBWJFISA-N 385.423 4.338 0 40 GIAB Cc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3C)n2)cc1 7006584 FNHFYKORABUDBP-UHFFFAOYSA-N 396.248 4.364 0 40 GIAB CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1cccs1 7084951 WJQMWOVSGWAHNQ-QGZVFWFLSA-N 398.557 4.482 0 40 GIAB C[C@@H](NC(=O)CSc1nncn1-c1ccccc1)c1ccc2c(c1)CCCC2 7371030 ILHSNKRSIBYPLB-MRXNPFEDSA-N 392.528 4.116 0 40 GIAB C[C@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)c1cccs1 7562475 MKGVSGULNUMCHH-AWEZNQCLSA-N 375.465 4.120 0 40 GIAB CCOC(=O)C1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1 8071654 VMKGTEGIIQXYQH-UHFFFAOYSA-N 385.464 4.277 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC[C@@H]2CCCC[C@H]21 8279675 ZPLYFHFYWQYLGQ-MAUKXSAKSA-N 380.517 4.341 0 40 GIAB Cc1cc(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)ccc1F 9252588 AYQIZUHOAFBNKV-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB Clc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)c(Cl)c1 9575851 ZQTDSZXTKUZVHL-UHFFFAOYSA-N 378.244 4.134 0 40 GIAB CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cccc21 9872707 ATVADYBWOQFUKO-LJQANCHMSA-N 378.255 4.015 0 40 GIAB COc1ccc(-c2cc(=O)[nH]c(Nc3nc(C)c4cc(C)cc(C)c4n3)n2)cc1 10325298 MPMRVMBKXIQROE-UHFFFAOYSA-N 387.443 4.058 0 40 GIAB CC(C)c1ccc(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10446215 YDCKEIJQAYPNJX-UHFFFAOYSA-N 380.488 4.066 0 40 GIAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnc2ccccc2n1 10717027 YGTRJDYHHZRFTL-UHFFFAOYSA-N 386.436 4.430 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C12CC3CC(CC(C3)C1)C2 10903257 XWJSCOZIXULQNL-UHFFFAOYSA-N 377.532 4.381 0 40 GIAB COc1ccccc1-n1c(-c2ccccc2)cnc1S[C@@H]1CCCCNC1=O 10989641 ZVNCCYKZNXNNQF-HXUWFJFHSA-N 393.512 4.309 0 40 GIAB COCCn1cc(CN2CCC(O)(c3ccccc3C)CC2)c2ccccc21 12118286 WMKCBSAWZFXWLT-UHFFFAOYSA-N 378.516 4.080 0 40 GIAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(C)cc(Cl)cc3s2)on1 12422352 PMGOUFAQKRLMOA-CYBMUJFWSA-N 391.880 4.380 0 40 GIAB CCn1c(=O)n(CCC(=O)Nc2cccc(Cl)c2Cl)c2ccccc21 12607065 KETYQYSNJXJWPK-UHFFFAOYSA-N 378.259 4.159 0 40 GIAB COc1ccc2c(CC(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)coc2c1 12627332 RRMBDAMZPQEBNS-LJQANCHMSA-N 375.428 4.224 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@@H](C)c2ccccc2Cl)c1 12900437 DPTIPLYZYIQUDU-ZDUSSCGKSA-N 386.908 4.073 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N[C@@H](C)c3cccc4ccccc34)CC2=O)c1 12933032 QCXSEDOXJNSNGD-WMZOPIPTSA-N 388.467 4.079 0 40 GIAB Cc1nc(-c2cccc(NC(=O)CN3CCC[C@@H]3c3cccn3C)c2)cs1 12981803 PBYBQORGZZJBBL-HXUWFJFHSA-N 380.517 4.233 0 40 GIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 15505086 KNEPNGHQEURYII-AWEZNQCLSA-N 376.909 4.296 0 40 GIAB COc1cc(C)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC 16095725 PBSZPJRFXDHUQY-UHFFFAOYSA-N 376.261 4.120 0 40 GIAB COc1c(C)cccc1CN[C@H](Cc1cc(=O)[nH]c(C)n1)c1ccc(Cl)cc1 19236021 WUXMCOYAKZZKNT-HXUWFJFHSA-N 397.906 4.122 0 40 GIAB COc1cccc(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 19898510 QDEWOKBIZSMAKZ-MRXNPFEDSA-N 389.713 4.125 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Cl 20142286 QNWQTZCIBXFRAC-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB Cc1ccc(C(=O)NCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22942826 DDPKFQHGIMSBCV-UHFFFAOYSA-N 399.538 4.090 0 40 GIAB O[C@H](COCc1ccccc1Cl)Cn1c(C(F)(F)F)nc2ccccc21 23043209 DBXHOQYPDOLJCX-ZDUSSCGKSA-N 384.785 4.286 0 40 GIAB Cc1nc2cc(NC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)ccc2o1 24773836 OBBJGEWBZHODKK-MRXNPFEDSA-N 387.848 4.231 0 40 GIAB CS(=O)(=O)Nc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1 25062559 IHPNCMODNHRIST-UHFFFAOYSA-N 381.429 4.203 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)NCc1ccccc1COc1ccccc1 30186306 JAHQXROIWDYGBQ-UHFFFAOYSA-N 385.467 4.391 0 40 GIAB CCOc1c(Cl)cc(CN[C@@H](c2ccccc2)c2nccn2C)cc1OC 30643534 ZSUICBNALWMGEP-IBGZPJMESA-N 385.895 4.360 0 40 GIAB CC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)n(C)c1 32823604 WWAJEIFCFYHDDG-UHFFFAOYSA-N 393.409 4.489 0 40 GIAB Cc1csc(SCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)n1 32956525 FYXQVUJBFGFOMU-UHFFFAOYSA-N 385.514 4.229 0 40 GIAB Cc1cc(C(=O)Nc2c(C)noc2C)c2c(C)nn(-c3ccc(F)cc3)c2n1 36615776 LQJREHQOWHCBEC-UHFFFAOYSA-N 379.395 4.034 0 40 GIAB O=C1/C(=C\c2cccs2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 38391542 WWJHRWDMRWPRSJ-WQRHYEAKSA-N 389.432 4.200 0 40 GIAB COc1ccc([C@H](NC(=O)c2cc(C3CC3)nc3onc(C)c23)C2CC2)cc1 40037453 HYHGLYRJTKOWFW-HXUWFJFHSA-N 377.444 4.298 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2ccccc2Cl)on1 40086853 VUINEDMFKJNNFQ-UHFFFAOYSA-N 395.846 4.483 0 40 GIAB O=C(Nc1cccc(-n2cc[nH]c2=O)c1)c1cccc(OCc2cccs2)c1 40156115 ITJXMPGRNGLOHS-UHFFFAOYSA-N 391.452 4.058 0 40 GIAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)c(C(N)=O)c1 45719480 IRAFPYXDSGTUON-UHFFFAOYSA-N 375.900 4.119 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1ccc2c(c1)CCC(=O)N2 45984292 MWNYWLIAEDCMGN-ZDUSSCGKSA-N 378.403 4.461 0 40 GIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)COc1ccccc1 49985288 SMABCEACUUIDKB-UHFFFAOYSA-N 385.851 4.206 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)n[nH]2)c(OC)c1 57413013 XTZFGZUHDABQPS-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB CCn1c([C@H]2CCCN2C(=O)c2cccc(OCCOC)c2)nc2ccccc21 60353010 BCTYLKLLSKLXFY-OAQYLSRUSA-N 393.487 4.059 0 40 GIAB CC(C)CCNC(=O)c1cc(=O)c(OCc2ccc(Cl)cc2Cl)cn1C 61719844 LPQTVHHTBCJZBB-UHFFFAOYSA-N 397.302 4.047 0 40 GIAB O=C(COc1ccccc1F)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62130224 YKKWDTNGIVGSJW-UHFFFAOYSA-N 393.462 4.007 0 40 GIAB Cc1ccc(-c2nc3c4ccccc4n(Cc4ccccc4F)c(=O)n3n2)cc1 64977846 OQHPFHCTZLRGKH-UHFFFAOYSA-N 384.414 4.207 0 40 GIAB O=C(C1CC1)N1CCCCC[C@H]1C1CCN(c2ncnc3sccc23)CC1 69776405 IPFZUOSFTDZQMK-SFHVURJKSA-N 384.549 4.089 0 40 GIAB Cc1cc(N2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)nc(C)n1 72371420 ASBDJXMAEADYAY-MRXNPFEDSA-N 397.910 4.085 0 40 GIAB COCCn1ccc2c(NC(=O)c3cn(CCOC)c4ccccc34)cccc21 79189067 GWXFVIVWMBHQSZ-UHFFFAOYSA-N 391.471 4.141 0 40 GIAB biogenic Cc1ccc([C@H](CNC(=O)c2sccc2C)NC(=O)c2sccc2C)o1 89701995 XGXRRIFHSXHYGH-AWEZNQCLSA-N 388.514 4.229 0 40 GIAB O=C(COc1ccc2occ(-c3ccco3)c2c1)N1CCn2c1nc1ccccc12 96223011 AKUMNVBFTSHHGU-UHFFFAOYSA-N 399.406 4.468 0 40 GIAB Fc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(F)c(F)c5)no4)cc3CO2)cc1 97077289 DTHXGFXMODSAGM-SFHVURJKSA-N 398.344 4.289 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)c1ccccc1F 100738774 NWYUOMJKCJLYSU-MAEOIBBWSA-N 390.462 4.382 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 100799231 QKTVQSXOOWUXFK-AQNXPRMDSA-N 390.464 4.108 0 40 GIAB COc1ccc2c(c1)c(C[C@@H](C)NC(=O)c1cc3cc(C)ccc3n1C)cn2C 141575036 LOBFJFYSPMDFMS-MRXNPFEDSA-N 389.499 4.348 0 40 GIAB Cc1cccc(CCCNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1 219682892 YQZZTZQKLSDLGY-OAHLLOKOSA-N 376.294 4.274 0 40 GIAB Cc1ccccc1NC(=O)CCNC(=O)c1ccc2c(c1)nc(Cl)n2C(C)C 222552222 IHDUWJUQZYLQSA-UHFFFAOYSA-N 398.894 4.338 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223120370 LFBNUYQLQXNIRX-RTBURBONSA-N 398.522 4.317 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223141282 XPZCDMIMHCOWLP-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2cc3oc(=O)n(CC)c3cc2C)cc1 223357764 DZILKQAWWZPJTF-UHFFFAOYSA-N 388.489 4.066 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223424492 SQZOBHNLZCFPPA-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224179803 DPJAUEVQVKFYKE-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224779335 OHIOBQCSTFWDTB-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB CCOC(=O)c1cccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)c1C 224993521 IZTZPADCSSFFGN-UHFFFAOYSA-N 393.530 4.109 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224995878 AQQFJYKDYWMTIM-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 225484250 ONOGUAQYKAHTLA-DENIHFKCSA-N 380.532 4.260 0 40 GIAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1 225938246 GDBFLSAISUGIDM-CYBMUJFWSA-N 389.956 4.161 0 40 GIAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 226323177 ZNLGCGMGTASMJI-QPJJXVBHSA-N 395.267 4.218 0 40 GIAB Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 253508281 AWVQXSVXAYIKEY-SZCSGOEKSA-N 398.591 4.486 0 40 GIAB COc1ccc(-c2cccc(CC3(C(=O)N4CCCC4)CCOCC3)c2)cc1 257198332 ZFQCKOBWGMHFJE-UHFFFAOYSA-N 379.500 4.324 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@H]2C1 257255622 KIFMRSIOQSWWHP-QXRTWZOPSA-N 389.492 4.266 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@H]2CCCN2C(=O)/C=C/c2ccccc2)n1 257317002 VHXPKPKLPOCXBV-RJRNSMGGSA-N 388.471 4.434 0 40 GIAB c1ccc(CNc2ccc3nc([C@@H]4CCCN(Cc5ccccn5)C4)nn3c2)cc1 306135365 OORKYKDYVIYWOY-HXUWFJFHSA-N 398.514 4.116 0 40 GIAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(I)cn2)cc1 408619982 FQKUMIXAUCJGQE-BJMVGYQFSA-N 392.240 4.462 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1nc2c(C)cc(C)cc2s1 408628400 SLRQTQRHKGSPDT-UHFFFAOYSA-N 385.514 4.357 0 40 GIAB C[C@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 409135223 VTZOUOSFYSBZBR-HNNXBMFYSA-N 380.469 4.329 0 40 GIAB O=C(Nc1cccnc1N1CCCC1)N1CC2(CCOCC2)[C@@H]1c1ccccc1 519529270 VPMJMAYXOHUTGP-FQEVSTJZSA-N 392.503 4.067 0 40 GIAB c1cc2c(s1)CN(Cc1cncc(CN3CCc4ccsc4C3)c1)CC2 566837544 OMPIOOBORLKBSX-UHFFFAOYSA-N 381.570 4.321 0 40 GIAB O=C(C[C@@H]1CCCS(=O)(=O)C1)Nc1ccc(-c2cc3ccccc3o2)cc1 570346617 OHFOFJZVOALUHU-HNNXBMFYSA-N 383.469 4.253 0 40 GIAB Cc1cc(C(=O)N2CCC(Oc3ncccc3F)CC2)c2nccc(C)c2c1 585081274 WYSUJDFAZHZYSQ-UHFFFAOYSA-N 379.435 4.069 0 40 GIAB Cn1ncc(C2CC2)c1C(=O)N1CCCc2cc(OCc3ccccc3)ccc21 622803343 BGSFNDILQHWTEM-UHFFFAOYSA-N 387.483 4.470 0 40 GIAB COc1ccccc1OC(=O)c1cc(Br)ccc1Br 683250 AVMARJMROJQBEA-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C)OCCO3 928315 GUXXHKDTEQIVJF-GJZGRUSLSA-N 386.517 4.196 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N(C)C)cc1)OCO3 930057 MMNSTCUCPCKBJU-UHFFFAOYSA-N 395.484 4.069 0 40 GIAB CCc1cc(I)ccc1NC(=O)COc1ccc(C)cc1 1262701 ZYPZIZLFOLAMFF-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C(C)=O)c1 1343677 MFAPLIAUKDTMJP-FQEVSTJZSA-N 393.487 4.395 0 40 GIAB COCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(Cl)cc1 2128743 RNSFXHCMSHCXIO-UHFFFAOYSA-N 387.892 4.220 0 40 GIAB COc1ccccc1[C@@H](O)[P@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2193821 FKVLVEHBZUCXMZ-RXFWQSSRSA-N 377.421 4.028 0 40 GIAB CC[C@@H](C)OC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2412505 JJSOTSUZWLIQMY-GFCCVEGCSA-N 378.407 4.250 0 40 GIAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ncc(Cl)cc1Cl 3257324 QRPBHXZVEIJVMP-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB CCC[C@@H](CNC(=O)COC(=O)c1cccn1C)c1ccc(Cl)cc1Cl 3337823 KBPWQBPVNXRNCV-ZDUSSCGKSA-N 397.302 4.189 0 40 GIAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1 4518828 XCZWVSTUCWLVGF-UHFFFAOYSA-N 377.418 4.055 0 40 GIAB COc1cccc(OCCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 4698399 ZDAOMLLAHPISCX-UHFFFAOYSA-N 389.517 4.100 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 4776466 AZPSFBYYHGVNBY-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB O=C(CN1CCCC1)Nc1sc2ccccc2c(=O)c1-c1ccc(F)cc1 5030996 AGIATQONKLGFMX-UHFFFAOYSA-N 382.460 4.102 0 40 GIAB Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 5213569 XMBHPTNBEUPCIU-UHFFFAOYSA-N 387.892 4.449 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc1OC 5372408 JFHOJZQHMWMYFU-UHFFFAOYSA-N 394.214 4.313 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 6030172 QYIBJJHNUUYEBS-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C 6359437 UDJAWOHLCAXCIB-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(CSc1nnc(NC2CCCCC2)s1)c1ccc2c(c1)OCCO2 7785117 XVHSXJZBNVYWHS-UHFFFAOYSA-N 391.518 4.029 0 40 GIAB COc1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1OC 8104885 DOYXFLHGQOTMBF-CQSZACIVSA-N 382.485 4.333 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CCC(=O)c3cc(C)sc3C)cc2)CC1 8132143 KQWHIPPVMBKFDG-UHFFFAOYSA-N 399.560 4.108 0 40 GIAB COc1ccc([C@@H]2CCCCCN2Cc2cc(=O)n3cccc(C)c3n2)cc1 8324557 MYRVMKFDYIUVQI-NRFANRHFSA-N 377.488 4.129 0 40 GIAB CC[C@H](CO)NCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 8337047 WERGFMMVZWPOFV-CQSZACIVSA-N 384.303 4.442 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1OC 8434699 ULZJIDAXICNRQE-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c(C)c1 8478627 RJRKVFQLWFWXCY-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1cc(OC)c(Cl)cc1OC 8499372 YFUZGXUKKWWGKG-CQSZACIVSA-N 379.840 4.162 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OC1(CCCC1)O2 8944875 AEKZGHFXIOGLKM-RMKNXTFCSA-N 397.402 4.062 0 40 GIAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccccc1Cl 9095696 GUVZAHYNBCDQPJ-UHFFFAOYSA-N 386.810 4.349 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2coc3c(C)c(C)ccc23)N(C)C)cc1 9457632 ZPNCTBMEDWFYIJ-NRFANRHFSA-N 380.488 4.020 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc12 9550017 UNEBDXITLDTMSE-UHFFFAOYSA-N 396.516 4.441 0 40 GIAB COc1cccc(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1 9815726 MIOQGBWPLUAJSX-UHFFFAOYSA-N 380.421 4.356 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(SC)c2)nc2ccccc2c1=O 10022129 NEVMNAFIPCJOBF-UHFFFAOYSA-N 399.541 4.259 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 10333691 GZXBHPNSPXJADL-UHFFFAOYSA-N 394.515 4.028 0 40 GIAB CCN1C(=O)Cc2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 10825279 AWIZJJGBZTZKEH-UHFFFAOYSA-N 395.846 4.465 0 40 GIAB COc1cccc(-n2ccnc2SCc2nc(-c3ccc(F)cc3)no2)c1 11200448 ADEDFOGKXXJRPU-UHFFFAOYSA-N 382.420 4.362 0 40 GIAB CCOc1ccc(OCC(=O)OCc2cc(-c3ccc(F)cc3F)on2)cc1 11613687 OIGORAQCBJAIRM-UHFFFAOYSA-N 389.354 4.141 0 40 GIAB O=C(CCCSc1ccc(F)cc1)Nc1nnc(Cc2cccs2)o1 11694672 JJUVHQNFELBSJS-UHFFFAOYSA-N 377.466 4.372 0 40 GIAB CC(C)(C)c1ccc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccccc2O3)cc1 12293555 LPIHUACXSTZTJA-YADHBBJMSA-N 395.543 4.368 0 40 GIAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2C[C@H](C)O[C@H](C)C2)cc1 12438418 SDQQOTHGDARHHY-OKILXGFUSA-N 388.533 4.235 0 40 GIAB O=C(O[C@H](C(=O)NC1CC1)c1ccc(F)cc1)c1ccc2c3c(cccc13)CC2 12484140 BYRBUCOBPUUCAB-QFIPXVFZSA-N 389.426 4.254 0 40 GIAB CC(=O)c1cc(CCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)oc1C 12769551 DHEPPXMLBQYOBA-UHFFFAOYSA-N 379.460 4.473 0 40 GIAB Cc1ccc(SCCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1 12787863 HNCPRZSUUFAAKT-UHFFFAOYSA-N 380.469 4.362 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)cc1Cl 12825386 BBFGDCGYJXMCIJ-UHFFFAOYSA-N 396.834 4.451 0 40 GIAB CNC(=O)c1ccc(CN(C(=O)c2cc(SC)ccc2Cl)C2CC2)cc1 13013597 UHXGDPFHLSPAKM-UHFFFAOYSA-N 388.920 4.226 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(C)c1 13669992 KEDUAMMIFXUTKK-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB C[C@@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(C(C)(C)C)cc1 13676555 IKUWYHMATKVYNC-GOSISDBHSA-N 380.532 4.307 0 40 GIAB COc1ccc(CN(Cc2ccnc3ccccc23)C[C@@H]2CCCO2)cc1OC 13994191 TTXUMTSSJQMSKE-FQEVSTJZSA-N 392.499 4.433 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3c(F)cccc3F)n2)s1 14166943 CLDJOFGGHMTKJP-UHFFFAOYSA-N 393.440 4.038 0 40 GIAB COc1ccc(-n2c3c(c(SCc4cccc(C)c4)nc2=O)CCC3)cc1 15840459 VDPOIWILIIWSCH-UHFFFAOYSA-N 378.497 4.331 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(C)cc2C)cc1OCC 16083709 FLYPJZCXNVXHIP-INIZCTEOSA-N 377.506 4.140 0 40 GIAB Cc1ccc(F)cc1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 17079435 ZLZYLFJGPDQMJI-UHFFFAOYSA-N 389.224 4.303 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1ccc(OC(F)F)cc1 18206911 GBWBOASKQIMKCR-UHFFFAOYSA-N 383.822 4.458 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)CCC3CCCC3)C1)N2 19127716 AODQHOVCFQPZNX-OKZBNKHCSA-N 394.510 4.391 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3ccc(Cc4ccccc4Cl)cn3)C2)cn1 19686956 VXIDIVFNGLGRDX-JOCHJYFZSA-N 396.922 4.116 0 40 GIAB COc1ccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1 20390589 FKBLMBZTJIDTDZ-UHFFFAOYSA-N 397.858 4.296 0 40 GIAB CCOCc1cc(C(=O)Nc2cc(Cl)c(OC)cc2OC)ccc1OC 21634022 ZSVFXMLTUIVSJM-UHFFFAOYSA-N 379.840 4.155 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1cn2c3c(cccc3c1=O)CCC2 22235530 ZLWXCEGFSMZOKD-UHFFFAOYSA-N 394.474 4.467 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1 24445755 JYJPDONSCNVDOB-UHFFFAOYSA-N 394.496 4.349 0 40 GIAB S=c1scnn1CN1CCN(Cc2ccc(-c3ccccc3)s2)CC1 26635863 QSQKJRFYUITOIA-UHFFFAOYSA-N 388.587 4.178 0 40 GIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1 29352839 QXUQUZOFXFXIHA-UHFFFAOYSA-N 398.488 4.415 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c3cccnc23)CC1 29740001 PTLIBWGBKGGBMO-UHFFFAOYSA-N 395.890 4.249 0 40 GIAB CC(=O)Nc1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cs1 31819397 ZCNXYVMUFPNNDT-UHFFFAOYSA-N 398.513 4.356 0 40 GIAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 32397779 KHVKTDKRPZIISN-APWZRJJASA-N 386.517 4.241 0 40 GIAB CC(=O)Nc1ccc2c(CN(C)Cc3ccc([C@H]4C[C@@H]4C)o3)cc(=O)oc2c1 32844970 GSQMQZZPHYUAPL-DJJJIMSYSA-N 380.444 4.100 0 40 GIAB O=C(OCc1nc(-c2cccs2)no1)c1ccc(CN2CCCCC2)cc1 32882770 DNHCXEUPCGUMKB-UHFFFAOYSA-N 383.473 4.141 0 40 GIAB COc1ccc(Nc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1 35622775 LCVDVTVVBUEXSG-UHFFFAOYSA-N 376.416 4.166 0 40 GIAB Cc1ccc(NC(=O)c2c(C)oc3ncn(Cc4ccc(F)cc4)c(=O)c23)cc1 35672178 XSCPMLPGKSCLOL-UHFFFAOYSA-N 391.402 4.046 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)c2cccc(CS(C)(=O)=O)c2)C(C)C)cc1 36660042 JQCDJISAGMLLNY-NRFANRHFSA-N 387.545 4.482 0 40 GIAB COc1ccc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cc1OC 36740492 WFJNBKYKCRMOFA-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB CN(Cc1ccc(C(=O)NC2CC2)cc1)c1ncc(C(F)(F)F)cc1Cl 40059634 IPLMQKNGESSVRZ-UHFFFAOYSA-N 383.801 4.282 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)Oc1ccc2ccccc2c1 44900151 NZAWJTBBDPDURB-KRWDZBQOSA-N 385.467 4.418 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC(F)F)c(OC)c2)cc1 48269158 KVFSLSBWDOLAMY-LBPRGKRZSA-N 397.443 4.102 0 40 GIAB O=C(Nc1ccccc1SCC(F)(F)F)N1CCC[C@@H](N2CCCC2)C1 48324820 VZPYOYZRHHWPQL-CQSZACIVSA-N 387.471 4.433 0 40 GIAB C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nc(-c2ccc(F)cc2)no1 58208698 BREJOGALEFSSBR-JTQLQIEISA-N 379.313 4.386 0 40 GIAB Cc1ccccc1-c1ncc(CNCc2csc(-c3cnccn3)n2)s1 65404975 AGGYXXNYAICXBH-UHFFFAOYSA-N 379.514 4.322 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cc(Br)c[nH]3)ccc2s1 65625265 FVQMJYYHQDFUMJ-UHFFFAOYSA-N 393.262 4.421 0 40 GIAB COc1ccccc1Cc1cccc([C@@H]2CCCN(C(=O)c3ccncc3)C2)n1 72349175 JANRJWPUPHUXFK-HXUWFJFHSA-N 387.483 4.096 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 72350041 XUBMIKJKESYGIS-INIZCTEOSA-N 380.879 4.155 0 40 GIAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C2CCCC2)C1 72395915 WMNKQLBFWFEHDB-HSZRJFAPSA-N 381.520 4.045 0 40 GIAB O=C(Cc1csc(Cc2ccccc2)n1)Nc1nonc1-c1ccc(F)cc1 79015592 TYTGTJLAKSDUBB-UHFFFAOYSA-N 394.431 4.104 0 40 GIAB COC(=O)CC1CCN(C(=O)c2ccc3c(ccn3Cc3ccccc3)c2)CC1 79483435 CNOPUNQOXFJWSQ-UHFFFAOYSA-N 390.483 4.105 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2)s1)Nc1ccc(N2CCOCC2)nc1 84562747 IFILIJUWWAAMNV-DHZHZOJOSA-N 391.496 4.299 0 40 GIAB O=C(N[C@@H]1CCSc2c(F)cccc21)N1CCO[C@@H](c2ccc(F)cc2)C1 89800205 PBPBFGXEAKWNNP-QZTJIDSGSA-N 390.455 4.285 0 40 GIAB CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N(C)c2ncc(-c3ccccc3)s2)C1 89942133 DXCAWPOMWAPZOF-DOTOQJQBSA-N 385.533 4.058 0 40 GIAB Cc1ccc(CN2CC[C@@]3(COCc4c(C)nc(-c5ccccc5)nc43)C2)cc1 96244649 SYFWBXDTNVZPNY-VWLOTQADSA-N 385.511 4.434 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCC[C@@H]1C)n2C(=O)N(C)C 96264207 HPKKWWXLOXBJQM-HNNXBMFYSA-N 380.492 4.331 0 40 GIAB Cc1ccc(-n2c(SCCO[C@H]3CCCCO3)nc3ccccc3c2=O)cc1 97197323 CYCQOAMNTLVNOL-FQEVSTJZSA-N 396.512 4.329 0 40 GIAB CC(=O)c1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccccc3)no2)c1 98211279 BPAXLYQDZVOUJI-UHFFFAOYSA-N 386.411 4.046 0 40 GIAB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@H]2Nc3ccccc3N(C)[C@H]2O1 100474141 DZCIUYJBFWBQJD-ZEKXXTJCSA-N 382.504 4.305 0 40 GIAB Oc1ccc(F)cc1C1=C[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 101078836 UHWFNCZAZRCOHL-HNNXBMFYSA-N 377.206 4.486 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 102152657 KXUAFUGBPADKAL-COXVUDFISA-N 397.858 4.485 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 102592104 OYVPDEGVSMJQPH-QZTJIDSGSA-N 381.815 4.015 0 40 GIAB NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(Cl)c1 106500680 HRGGIXDSXBVANT-PGMHBOJBSA-N 395.615 4.319 0 40 GIAB COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1OC 222934505 IULXKMWYZNZNOO-UHFFFAOYSA-N 399.878 4.137 0 40 GIAB C[C@@H]1Cc2cc(Br)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 222985140 AANFXENUBZRVHA-SNVBAGLBSA-N 386.698 4.242 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223090691 FWRGFHQXWHEYGU-QZTJIDSGSA-N 384.495 4.090 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)ccc1Cl 223827464 MYQDXUUOTGRXLZ-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB Cc1ccc(C)c(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)c1 224014133 SGKVASYGLFTTDK-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc(F)c3)c2)cc1 224261039 WSRNWBFKDIBMDA-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1cccc(C)c1N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O 224651752 QEDGXOZNGXZHQP-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(OC)c(OC)c1 225160489 QSCBBWKVYSBCJM-HXUWFJFHSA-N 383.488 4.056 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c1 225163310 WYQXNMIAIVIFCR-ZDUSSCGKSA-N 386.473 4.059 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 225502518 LEOMPMJHJWQRLG-CVEARBPZSA-N 388.533 4.116 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCCC1 225654745 QWYFLBUCVWIVFE-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB CC(C)Oc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 225700864 JBWYDJJMVNNJMS-HKWRFOASSA-N 390.439 4.476 0 40 GIAB CCCC(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(=O)NC)CC1 257214748 CNHGJJLHQNSWDX-UHFFFAOYSA-N 384.545 4.113 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3cccc(O)c3)CC1)[C@H]1CCCO[C@H]21 257295293 QXSSGKPLFVDNBO-RBBKRZOGSA-N 395.499 4.296 0 40 GIAB CC1(C)Cc2ccccc2[C@@H]2OCC3(CCN(C(=O)CCCC(=O)O)CC3)C[C@H]21 257313338 URYMQWVZBKMMHH-KNQAVFIVSA-N 399.531 4.210 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)C1 260836399 OZVUNZKRAHOCCF-ROUUACIJSA-N 394.515 4.181 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1OCC 408588035 WJRXMNUWWFDAJS-UHFFFAOYSA-N 392.477 4.017 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1 408654704 KIIZFRQBKUAESM-MOXQZVSFSA-N 391.467 4.022 0 40 GIAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cc(Br)ccc1O 408804407 FPEADNZFSDMLAY-UHFFFAOYSA-N 394.245 4.057 0 40 GIAB CC(C)c1cccc(-c2ccc(C(=O)N3CCC[C@@H](c4cc[nH]c(=N)n4)C3)o2)c1 509872119 SKUMHNDEPYNVOL-GOSISDBHSA-N 390.487 4.292 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3cc(F)ccc3Oc3ccccc3)C2)n1 520261959 OECHYCMMVIQXMN-AWEZNQCLSA-N 382.395 4.331 0 40 GIAB Cc1cccn2cc(CC(=O)Nc3ccccc3-c3ncc4n3CCCC4)nc12 573362596 OUDHULKCLZMFMV-UHFFFAOYSA-N 385.471 4.024 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1ccccc1Cl 675008363 ULPCPUVPRHSNPE-ZDUSSCGKSA-N 399.946 4.142 0 40 GIAB CCC(=O)c1ccc(NC(=O)c2nc3ccc(Br)cn3c2F)cc1 1147358905 KCMAJWHHURYNBC-UHFFFAOYSA-N 390.212 4.081 0 40 GIAB COc1ccc(F)cc1C(=O)CSc1nnc(COc2cccc(C)c2)o1 875855 CISGSCYTMRWYNR-UHFFFAOYSA-N 388.420 4.080 0 40 GIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(F)cc1)OCCO3 928312 JDPCDTOPTGZJTJ-UHFFFAOYSA-N 384.432 4.184 0 40 GIAB CC(C)C[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCC1 1381315 JIRNKQDCUAOVBF-SNVBAGLBSA-N 379.309 4.080 0 40 GIAB CCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 1770205 UDSREMZOTIHGQM-UHFFFAOYSA-N 382.412 4.191 0 40 GIAB biogenic c1coc(-c2nc3sc4c(N5CCOCC5)ncnc4c3c3c2CCCC3)c1 2282992 VFHGIRRZJCGPRX-UHFFFAOYSA-N 392.484 4.215 0 40 GIAB CCSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCCC4 2293379 INKLZVKTWJFGFQ-UHFFFAOYSA-N 396.541 4.394 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(Cc1ccco1)C3=O 2421752 GRTFMCNQFVUYMC-HXUWFJFHSA-N 387.391 4.145 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1 2445983 RWESRFLZLGARQJ-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 2463408 DJHNHVYSDRPWIT-AEFFLSMTSA-N 386.517 4.412 0 40 GIAB CC(C)(CNC(=O)c1cccc(Cl)c1)CNC(=O)c1cccc(Cl)c1 2764229 DWKSWUXHCWBNHX-UHFFFAOYSA-N 379.287 4.179 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 3221232 PHRUMSIFWXFJSP-IBGZPJMESA-N 394.496 4.308 0 40 GIAB O=C(COC(=O)/C=C/c1cccs1)NC(c1ccccc1)c1ccccc1 3230111 RXUFAHFIKIQMBV-BUHFOSPRSA-N 377.465 4.210 0 40 GIAB aggregator Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1[C@H](C)CCC[C@H]1C 3239265 MVOAZGAUMKHBFQ-HZPDHXFCSA-N 381.900 4.140 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cc4ccccc4cc3OC)o2)cc1 4276104 GFYUAMHTVLCAGR-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@H](CC(C)C)NC(=O)C2CCC(C)CC2)cc1 4619343 BFVPQMCVHBQFPS-UUKMXZOPSA-N 387.520 4.078 0 40 GIAB COc1ccccc1[C@@H]1C[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)c2ncnn21 4732839 ZXWFFEYSMIBHCP-UXHICEINSA-N 388.471 4.073 0 40 GIAB O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(Cl)c2ccccc21 4867246 PLIORKUORBAFSQ-LQDNNDEMSA-N 399.877 4.429 0 40 GIAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(F)c(F)c1 5077408 QNXLNJRCTOAZRD-UHFFFAOYSA-N 375.375 4.289 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2)cc1 5179967 ADXQCLYTPDNLTO-HUUCEWRRSA-N 392.528 4.493 0 40 GIAB Clc1ccccc1-c1nc2c3cnn(-c4ccccc4Cl)c3ncn2n1 5205191 MVVWTZSMTQAXEX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COc1ccccc1-n1c(-c2ccccc2)cnc1S[C@@H](C)C(=O)NC1CC1 5263658 FABOTWMPXCGDSJ-HNNXBMFYSA-N 393.512 4.307 0 40 GIAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)NCc1cccs1 5346493 LSTPWTWTGXBXSU-UHFFFAOYSA-N 391.448 4.217 0 40 GIAB biogenic Cc1cc(C(=O)CSc2nnc3n2CCCCC3)c(C)n1Cc1ccco1 6097472 SXAUBZXTXUVLFA-UHFFFAOYSA-N 384.505 4.039 0 40 GIAB O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCCOc1ccc(Cl)cc1 6258139 OFKROYYEPFXNHE-UHFFFAOYSA-N 396.874 4.083 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccco1 6356621 HVGLQKGADKDWEL-UHFFFAOYSA-N 396.394 4.308 0 40 GIAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2cn(C)c4ccccc24)N3)C1 6708424 BOIDWPYHJDUPIL-LJQANCHMSA-N 380.517 4.435 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nncn1-c1ccccc1F)c1ccccc1 6981141 MXZCWFASPBMECL-SFHVURJKSA-N 384.480 4.108 0 40 GIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O 7084076 ABTXNNNUYLBGKM-IBGZPJMESA-N 392.883 4.429 0 40 GIAB COc1ccc(/C=C/C(=O)OCc2ccc(OC(F)F)c(OC)c2)c(OC)c1 7136304 OTDRHVGIBLESGX-RMKNXTFCSA-N 394.370 4.070 0 40 GIAB COc1ccccc1CC(=O)Oc1ccc(C2SCCS2)cc1OC 7280168 FKKVIZRTWJGTAM-UHFFFAOYSA-N 376.499 4.331 0 40 GIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1ccc(F)cc1 7605268 VOQWWZRXOPMCID-UHFFFAOYSA-N 387.480 4.337 0 40 GIAB Cc1ccc([C@@H](NS(=O)(=O)c2ccc(F)c(F)c2)c2cccs2)cc1 7702569 UXFWOFBHESLUKF-GOSISDBHSA-N 379.453 4.403 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(Br)c1 7755825 RNMAZZLHWSJMSI-GOSISDBHSA-N 385.261 4.352 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)CSc2cc(Cl)ccc2Cl)cc1 7845667 JBRFDUWUEDRWQO-UHFFFAOYSA-N 397.327 4.104 0 40 GIAB Cc1ccc(OCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 8209701 PSEIUWOGQUGWCE-UHFFFAOYSA-N 390.487 4.388 0 40 GIAB C[C@@H](NC(=O)CSc1nc(-c2cccs2)n[nH]1)c1ccc2c(c1)CCCC2 8312157 FKEWNBHEWQHUSG-CYBMUJFWSA-N 398.557 4.382 0 40 GIAB COc1cccc(-c2nnc(SC[C@@H]3CCOCO3)n2-c2ccc(C)cc2)c1 8390654 CJTURVCBBRATNO-IBGZPJMESA-N 397.500 4.106 0 40 GIAB COc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1F 8558322 BHPCTLHYJLOCSS-UHFFFAOYSA-N 383.750 4.307 0 40 GIAB CCCCCC(=O)N[C@@H]1c2cc(C)ccc2N(C(=O)c2ccccc2)[C@@H](C)[C@@H]1O 9289088 YUGXHDQTAIUVTL-IMRHEYAYSA-N 394.515 4.142 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)ccc1OC 11745000 DNJDYHLBLJFJTL-XYOKQWHBSA-N 394.471 4.181 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)Cn1c(C2CCOCC2)cc2cccnc21 12220167 HDTPTJUJPBKSGP-UHFFFAOYSA-N 391.515 4.368 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1F 12555408 QWDBPJFVMQGSTR-UHFFFAOYSA-N 389.430 4.445 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1cccc(CO)c1)c1ccccc1 12795334 IZXOXFMOXDVDLK-QFIPXVFZSA-N 376.456 4.288 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCC[C@H](C(=O)Nc2ccccc2)C1 12933642 LEQFRVOUBATOHF-IBGZPJMESA-N 393.531 4.408 0 40 GIAB C[C@@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)N(C)C1CCCCC1 12967760 XYVCUPJTWOOVAU-MRXNPFEDSA-N 385.460 4.195 0 40 GIAB COc1ccccc1[C@@H]1[C@H](C(=O)NCC2CC2)CCC(=O)N1c1ccc(C)cc1 13012993 UUWMAOAVTBAOPB-NFBKMPQASA-N 392.499 4.014 0 40 GIAB Cc1ccccc1Cn1c(CCNC(=O)COc2ccccc2)nc2ccccc21 13017362 ONMLCFAUCQDLAH-UHFFFAOYSA-N 399.494 4.131 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 13695376 DJJYLZHNWBPMSS-UHFFFAOYSA-N 396.830 4.153 0 40 GIAB O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1 13787345 MXBODJONXZGDFT-UHFFFAOYSA-N 382.467 4.304 0 40 GIAB O=C(c1cnn(-c2ccccc2)n1)N1CCc2sccc2[C@@H]1c1cccs1 14065908 NLEWMMPPUFUOFQ-LJQANCHMSA-N 392.509 4.178 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(NCCc3ccccc3)s2)cc1 14067212 MMOPWOUHXAJUPH-UHFFFAOYSA-N 384.530 4.232 0 40 GIAB CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2cc(C)cc(C)c2)n1 15019476 SIUJPJCURMRFKN-UHFFFAOYSA-N 382.489 4.218 0 40 GIAB CC(C)[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 15364369 LDBMMWDKFVZIJO-AWEZNQCLSA-N 379.425 4.322 0 40 GIAB COc1cccc(OCCSc2nc(C)c(Cc3ccccc3)c(O)n2)c1 18066919 CTJCCRCIADPYNX-UHFFFAOYSA-N 382.485 4.261 0 40 GIAB CCCc1nnc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)s1 18889800 GVFNMDQYRIBMHL-UHFFFAOYSA-N 380.832 4.499 0 40 GIAB Clc1ccc(CN2CC[C@@H](c3nc(-c4cccnc4)no3)C2)cc1Cl 19340965 CTWCILJRZNUKLQ-CQSZACIVSA-N 375.259 4.428 0 40 GIAB CCn1cc(C[C@H](C)NC(=O)c2ccccc2Cn2ccnc2)c2ccccc21 19524801 NDTOXOILYCKLEQ-SFHVURJKSA-N 386.499 4.267 0 40 GIAB Cc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)ncn4C3CC3)s2)c1 19714275 SAULXBIZNXSZKY-UHFFFAOYSA-N 375.457 4.450 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCc1ccc(-n2ccnc2)cc1 20482437 GMDWPLWMKLZNHT-QFIPXVFZSA-N 385.467 4.499 0 40 GIAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 21492197 HUBKFGQABRYBAL-OAHLLOKOSA-N 396.516 4.066 0 40 GIAB CCc1ccc2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1 22038545 RMUXBSOWRVCUDU-RMKNXTFCSA-N 388.511 4.186 0 40 GIAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2-c2cccs2)cc1 22134278 PODQKINJLCMMDE-UHFFFAOYSA-N 398.509 4.343 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2 24566817 KTXNMIYQRASKBJ-UHFFFAOYSA-N 388.467 4.437 0 40 GIAB CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1 24763245 HGLMJQGLNJFQIG-UHFFFAOYSA-N 399.512 4.231 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N[C@@H]1CCSc2ccc(F)cc21 24958247 BNMZCVPFEJBSGX-IEBWSBKVSA-N 392.540 4.200 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 24959014 JUHMKROJXPKZBG-MGPUTAFESA-N 388.458 4.213 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(/C=C/c2ccccc2)c(O)n1 27300731 RMQLGZBPLZSSNN-VAWYXSNFSA-N 392.484 4.095 0 40 GIAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1ccco1)Cc1cccs1 27989506 ABTYIVWLCOTFAC-UHFFFAOYSA-N 383.400 4.429 0 40 GIAB COc1ccc(-c2cc3ncn(C[C@@H](O)c4ccccc4F)c(=O)c3s2)cc1 28914740 OGWYDVDAMGLKNS-GOSISDBHSA-N 396.443 4.006 0 40 GIAB Cc1ccc(CNC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1C 32578917 QKCARVZWNQLPAB-UHFFFAOYSA-N 379.460 4.172 0 40 GIAB O=C(COc1ccccc1)Nc1nn(Cc2ccccc2Cl)cc1Cl 32609993 PZTNFNTUEFAPOV-UHFFFAOYSA-N 376.243 4.256 0 40 GIAB COc1ccc(C)cc1[C@H](C)NC(=O)NCc1c(C)nn(-c2ccccc2)c1C 32802127 AWVNQIXHFKXWPN-INIZCTEOSA-N 392.503 4.367 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)COc1cccc(NC(=O)c2ccco2)c1 32817757 NMFNXIFWQZDKPK-KRWDZBQOSA-N 392.455 4.048 0 40 GIAB Cc1cc(NC(=O)CN[C@H](C)c2cccc(Cl)c2)n(-c2ccccc2C)n1 32856108 KPLAUDBKOVMQOS-MRXNPFEDSA-N 382.895 4.432 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32999997 XIHUVKUBAQPOIZ-VOTSOKGWSA-N 395.812 4.116 0 40 GIAB COc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 33531156 YNQIOTPIEDMKGU-HZHRSRAPSA-N 399.446 4.427 0 40 GIAB O=C(NCc1nc(-c2ccccc2Cl)no1)c1ccccc1Br 33586037 SUAKULZVPFUCJI-UHFFFAOYSA-N 392.640 4.083 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cccc(C)c4C)CC3=O)c2c1 35558639 ZIRZPYVPGJCGQO-LJQANCHMSA-N 389.499 4.123 0 40 GIAB O=C(O)c1cc(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)ccc1O 35648251 AGJSSUVVDYZHGB-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB CC[C@H]1CCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12 36618389 YVNMDHCFIMOMDB-HNNXBMFYSA-N 393.443 4.332 0 40 GIAB Cc1ccc2c(c1)c(=O)c(-c1nc(-c3cccc(Br)c3)no1)cn2C 38487636 QKVZFOFYFWSRGN-UHFFFAOYSA-N 396.244 4.326 0 40 GIAB Cc1nnc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)s1 40129290 JJFVKDMOBHWYFO-UHFFFAOYSA-N 377.429 4.179 0 40 GIAB CCC(=O)N1CCc2cc(C(=O)Nc3ccccc3-n3nc(C)cc3C)ccc21 40145054 IRZNYSUEZXFBQZ-UHFFFAOYSA-N 388.471 4.041 0 40 GIAB CN(c1ccccc1)c1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cn1 48286395 GOVSYMRFIQMSEU-UHFFFAOYSA-N 383.455 4.170 0 40 GIAB COc1ccc2c(C)cc(NC[C@@H](c3ccccc3)N3CCOCC3)nc2c1 48354525 PAFIHCVVAURYKH-QFIPXVFZSA-N 377.488 4.037 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccsc2)CC1 49027086 GSZUGVLBYPPVMH-UHFFFAOYSA-N 376.525 4.224 0 40 GIAB FC(F)(F)c1cccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1 58022685 PAXIBTPXDABVGB-UHFFFAOYSA-N 388.393 4.078 0 40 GIAB O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1Nc1ccccc1F 58428658 FXUKPFAENPQAQE-UHFFFAOYSA-N 375.359 4.323 0 40 GIAB COc1ccc(CCCNC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 59849479 NJUWKINKMJIJQW-UHFFFAOYSA-N 380.410 4.488 0 40 GIAB Cc1nc(C2(NC(=O)/C=C/c3c(C)nc4sc(C)cn34)CCCCCC2)no1 59922346 VYPKNRQEHXHEJD-CMDGGOBGSA-N 399.520 4.083 0 40 GIAB COCCOc1ccccc1N[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl 63641966 KCUSBXXJMIHJTF-LBPRGKRZSA-N 383.275 4.458 0 40 GIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3cccc(Cl)c3)c2=O)c1 67258150 SAIOJLSFVRAXBP-UHFFFAOYSA-N 382.872 4.224 0 40 GIAB O=C(CN1CCCCCC1)N1CCC[C@H]1c1n[nH]cc1-c1cccc(Cl)c1 72380347 IIVJULYYEHTRQS-IBGZPJMESA-N 386.927 4.270 0 40 GIAB C[C@@H]1CN(C)c2ccccc2CN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1 79061627 YWBMNIAHQLGFGX-CQSZACIVSA-N 399.420 4.402 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc4c3ccn4C)c(Cl)cc12 95477369 YWSYBTUTTRAEIS-UHFFFAOYSA-N 396.830 4.264 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3nc(Br)cs3)c2)oc1C 97102729 GLEOZUFFWYOHFE-UHFFFAOYSA-N 378.251 4.430 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1 98211741 AXAYAXVWZAHGDU-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccc(Cl)s1 98212627 CLESONQUFHOELJ-UHFFFAOYSA-N 386.908 4.190 0 40 GIAB COc1cccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)c1 100892721 OLMBXZNQHWGSCD-KRWDZBQOSA-N 383.249 4.105 0 40 GIAB CC1=NN(c2ccc(C(=O)Nc3cccc(C(=O)Nc4ccccn4)c3)cc2)CC1 101518672 DLXWNQPTIDBOPR-UHFFFAOYSA-N 399.454 4.172 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)ccc2C)c1 107045444 AHTNQJVBCDVXOI-ABSDTBQOSA-N 398.528 4.479 0 40 GIAB O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cc(Cl)ccc1O 108951944 HIEMUOGGEOICQR-UHFFFAOYSA-N 380.271 4.177 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1 211971937 VTLXXCTYXPZMAP-WOJGMQOQSA-N 380.469 4.287 0 40 GIAB Cc1cc(OCC(=O)NCCc2ccc(Cl)cc2)ccc1Br 224241235 QGZFMOSGEXJRAF-UHFFFAOYSA-N 382.685 4.149 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224352060 STPFWBIEVCDRCZ-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1COc1ccc(C)c(C)c1 224618880 MGWOOJHPAIIQMW-NRFANRHFSA-N 383.488 4.190 0 40 GIAB Cc1ccc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)c(C)c1 224646351 ZPQQXVJYZBTBDT-UHFFFAOYSA-N 396.597 4.181 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225516451 QWKCKJSTOAGUET-SFHVURJKSA-N 384.545 4.029 0 40 GIAB COc1ccccc1CNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225576610 DJTPBUJRIOCYEF-UHFFFAOYSA-N 390.886 4.016 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3C=CCC3)CC2)on1 257226812 FMGZPMCFCCNLRX-GUDVDZBRSA-N 394.519 4.495 0 40 GIAB Cc1noc(C)c1-c1cnc(C2CCN(C(=O)CCc3ccccc3)CC2)cn1 257259408 KYFUMFJQVYUNDP-UHFFFAOYSA-N 390.487 4.087 0 40 GIAB C[C@]1(O)CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC[C@@H]1Oc1ccccc1 257311888 ULKZEKKFBFMHIP-GMAHTHKFSA-N 395.430 4.130 0 40 GIAB CCn1c(CN2CCC[C@](C)(c3ccccc3)C2)nc2cc(C(=O)O)ccc21 517036233 ZICIBHRABVKKQB-QHCPKHFHSA-N 377.488 4.308 0 40 GIAB Cn1nnnc1-c1cccc(NC(=O)c2cc(-c3ccccc3)ccc2Cl)c1 521086528 YQGCRMJUEYOBHU-UHFFFAOYSA-N 389.846 4.450 0 40 GIAB Cc1[nH]nc(C(F)F)c1NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 538838573 WUANPUYNSTZOIF-UHFFFAOYSA-N 388.349 4.299 0 40 GIAB CC[C@@H](Cc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1)c1ccc(OC)cc1 545711562 LRGKYECIYLRZQO-WMZOPIPTSA-N 391.471 4.335 0 40 GIAB Cc1ccc(C(=O)N2CCC(Nc3ncnc4[nH]c5ccccc5c34)CC2)cc1 582467457 VFJAGXQNRPQHMB-UHFFFAOYSA-N 385.471 4.136 0 40 GIAB CCCC(=O)N1CCC(Cc2cccc(-c3ccccc3)c2)(C(=O)NC)CC1 585166482 FKPAOUKWNVAKST-UHFFFAOYSA-N 378.516 4.051 0 40 GIAB O=C(C[C@@H]1C=CCC1)N1CC[C@@]2(C1)CN(C(=O)C[C@H]1C=CCC1)c1ccccc12 653913709 YFBNBAOHZYAICH-OHUGHZGNSA-N 390.527 4.216 0 40 GIAB O=C(Cc1ncc[nH]1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1135351761 NDCZUWJBJWAGTI-MRXNPFEDSA-N 378.863 4.035 0 40 GIAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4c5ccccc5C[C@@H]4C)cc3C2=O)cc1 1926070 JJQIXCVIJIEUIN-INIZCTEOSA-N 396.446 4.387 0 40 GIAB Cc1oc2c3c(ccc2c(=O)c1-c1ccc2c(c1)OCCCO2)OCCCO3 2116552 WSRYOASMIOCLDC-UHFFFAOYSA-N 380.396 4.091 0 40 GIAB biogenic CCCc1nc2sc3c(NC[C@@H](C)O)nc(SC)nc3c2c2c1CCC2 2401207 WCZXCNKYKCEVLI-SNVBAGLBSA-N 388.562 4.195 0 40 GIAB CC[C@@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)Nc1nnc(C(C)C)s1 2746262 OAHXGKCWGAQVQD-MRXNPFEDSA-N 398.488 4.092 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)cc1 3202272 QFGDSOJISFUQJK-UHFFFAOYSA-N 396.516 4.484 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12 3486932 HZXOWBLBPRWBTK-UHFFFAOYSA-N 392.499 4.471 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c(C)o1 3534313 QVLJFKRYAPJGBN-UHFFFAOYSA-N 378.384 4.130 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4ccco4)c(C)c32)c1C 4090153 YKWIUOVKBUUMBR-UHFFFAOYSA-N 379.412 4.225 0 40 GIAB biogenic CCN(CC)CCN(C(=O)c1cccc(OC)c1)c1nc2ccccc2s1 4585305 KRCZPOQXEYIAST-UHFFFAOYSA-N 383.517 4.294 0 40 GIAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Cl 4699071 LGQZFRNYAGWGAJ-XNTDXEJSSA-N 377.227 4.489 0 40 GIAB CCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2)cc1 4887930 MDTBONVCLDKIBB-FRIKZZABSA-N 378.516 4.401 0 40 GIAB Clc1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)cc1Cl 5156299 APOZIFQEYRERNG-UHFFFAOYSA-N 387.255 4.499 0 40 GIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 5557146 KFEKOIBANOIEOS-HXUWFJFHSA-N 377.440 4.108 0 40 GIAB COc1cc(NC[C@@](C)(O)CN(CC(C)C)CC(C)C)c2nc(C)ccc2c1 5931181 WZUXNBRYPMURDV-HSZRJFAPSA-N 387.568 4.329 0 40 GIAB C[C@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)N1CCc2ccccc21 6141021 YPQIQNFIYIYZHL-HNNXBMFYSA-N 394.496 4.140 0 40 GIAB COc1ccc(C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)cc1OC 6582681 XOARVBKKBHUKJH-LBPRGKRZSA-N 390.892 4.495 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2)cc1 6605501 RFZZLOYGKUJCAK-FQEVSTJZSA-N 399.922 4.333 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc(C(C)=O)c3)c(=O)oc2c1C 6660252 AKOQTZSALFCCQM-UHFFFAOYSA-N 393.439 4.192 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1 6882381 PGNUIZWNZDDQMQ-RTWAWAEBSA-N 379.843 4.386 0 40 GIAB COc1ccc(CNc2nc3c(Cl)c(C)nn3c3ccccc23)cc1OC 7736632 TWZAEFRWAMVZTH-UHFFFAOYSA-N 382.851 4.474 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(C)c1 8342803 HDGBIRNGEDPBFV-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB CCc1cccc2c(C(=O)CN(C)CC(=O)Nc3ccccc3SC)c[nH]c12 8530375 RCTLAQFVKXTLQY-UHFFFAOYSA-N 395.528 4.205 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 8961222 BNGJAZQSWSURCO-UHFFFAOYSA-N 398.415 4.293 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2OCCOc2ccccc2)cc1 8988196 JWPLOJJESCNGGS-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1NS(C)(=O)=O 10112025 BSEQHNLMYHBIOD-HNNXBMFYSA-N 388.533 4.155 0 40 GIAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1oc2ccccc2c1C 10217583 HGECFNBCALKVBT-UHFFFAOYSA-N 397.456 4.142 0 40 GIAB Cc1sc2nc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)nc(N)c2c1C 11257353 PNJVLIYRYBRTQM-UHFFFAOYSA-N 380.517 4.429 0 40 GIAB CCOc1cc2c(cc1NC(=O)CN(Cc1ccccc1F)C1CC1)O[C@@H](C)C2 11468251 JSBCCYBLHAICFE-HNNXBMFYSA-N 398.478 4.151 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(OC(C)C)cc2)N2CCCCC2)cc1 11916602 VYQPOBUXSPKMMB-HSZRJFAPSA-N 396.531 4.439 0 40 GIAB biogenic COc1cc(C)c(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1OC 12788113 MGSNIFXJEJRUAT-UHFFFAOYSA-N 391.851 4.008 0 40 GIAB O=C(CCCSc1nnnn1-c1cccc(Cl)c1)c1ccc(F)cc1 12805505 OYBOHTPJQVMPIA-UHFFFAOYSA-N 376.844 4.210 0 40 GIAB CCc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 14582743 MSULOZYGIFXBPT-UHFFFAOYSA-N 385.514 4.410 0 40 GIAB CCCc1ccc(NC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1 16227590 UUXPNXRHTNTRJG-UHFFFAOYSA-N 381.451 4.137 0 40 GIAB CCOc1cc(S(=O)(=O)Nc2ccc(CC)cc2)ccc1Br 16780607 VATYHLBUSZWABB-UHFFFAOYSA-N 384.295 4.211 0 40 GIAB COc1cc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc(OC)c1OC 16850038 BJTLIQVJEVCTLA-UHFFFAOYSA-N 399.472 4.094 0 40 GIAB O=C(N[C@@H](NCc1ccco1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 19315423 JVHKIIUYXCDURT-CYBMUJFWSA-N 382.074 4.149 0 40 GIAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(CC2CC2)C1 19447320 FBIBJSSMHZAFRM-VWLOTQADSA-N 391.559 4.165 0 40 GIAB CN(C(=O)c1ncn(-c2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1 19910755 PAFUXQDEGXRNCD-UHFFFAOYSA-N 380.757 4.216 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(CC(C)C)on2)sc(C(=O)CC)c1C 20572805 DWQJWAIZXRDNJL-UHFFFAOYSA-N 392.477 4.265 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)N1CCC([C@H](O)c2ccccc2)CC1 23384824 UFTVGJDFNGGZEY-HSZRJFAPSA-N 381.516 4.335 0 40 GIAB Cc1cccc2sc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C)nc12 24494977 TWHBQWZXZBZAOS-UHFFFAOYSA-N 377.473 4.325 0 40 GIAB Clc1ccc(-c2nn(-c3ccccc3)cc2CNCCn2ccnc2)cc1 26309207 VAZGSHOHGTXTKP-UHFFFAOYSA-N 377.879 4.179 0 40 GIAB COC(=O)c1cc(NC(=O)COc2cccc(C(F)(F)F)c2)ccc1Cl 31054581 UIOKKNFOSMTGBU-UHFFFAOYSA-N 387.741 4.163 0 40 GIAB COc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2Br)cc(OC)c1 31674699 ADQZJRMIPOCOSP-JTQLQIEISA-N 398.228 4.011 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1)C1(c2ccccc2)CCOCC1 32341367 ZDOUVODUAYQOCT-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB C[C@H](CC(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32374172 DOIYPKOLJSACSB-DYESRHJHSA-N 386.923 4.023 0 40 GIAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc2cn[nH]c2c1 32901746 REJASUHXXMHZRT-UHFFFAOYSA-N 383.404 4.095 0 40 GIAB O=C(CSCC(=O)N1CCCCC1)Nc1ccc(Nc2ccccc2)cc1 32904332 REJILESEKFHIOC-UHFFFAOYSA-N 383.517 4.114 0 40 GIAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NC3CCCC3)n2)cc1 33012921 GFSPBDKFHDANPI-UHFFFAOYSA-N 377.444 4.296 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2cccc(C)c2[nH]1 33063979 UOUBUXCIEPUYLW-UHFFFAOYSA-N 382.485 4.107 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2cc(C)cc(C)c2[nH]1 33064069 VJFFQCDEPHWLMZ-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)cc1 35361734 HIXCOBNUFVJSMU-AIYSXCBHSA-N 381.472 4.396 0 40 GIAB CC[C@](C)(Nc1ccc(OC)c(OC)c1)c1nnnn1-c1c(C)cccc1C 35622761 GGHFERSXVXUFAB-NRFANRHFSA-N 381.480 4.034 0 40 GIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38833946 ODVDQLHYCXQKJQ-HNNXBMFYSA-N 391.284 4.439 0 40 GIAB O=C(NCc1ccccc1F)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073585 LFXAVEHABJWATR-QGZVFWFLSA-N 395.261 4.054 0 40 GIAB O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1cc(Cl)ccc1Cl 40090612 WVEGAKXZIGOLSF-UHFFFAOYSA-N 393.270 4.247 0 40 GIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2c(c1)CCO2 45143904 HTCFSXHFBJAXBK-UHFFFAOYSA-N 387.461 4.157 0 40 GIAB O=C(Nc1cccc(OCCn2cccn2)c1)N1CCC[C@@H]1c1ccsc1 47804008 GYLZNZYQNBVBKF-LJQANCHMSA-N 382.489 4.393 0 40 GIAB CCN(CC)c1nc2sc(C(=O)Oc3ccc(NC(C)=O)cc3)cc2s1 48286286 BGYFQRINDMCBFL-UHFFFAOYSA-N 389.502 4.382 0 40 GIAB CC(=O)N(c1nn(CN2CCCc3cc(C)cc(F)c32)c(=S)s1)C1CC1 48340409 VEAGEBULANMKEE-UHFFFAOYSA-N 392.525 4.047 0 40 GIAB CC[C@H](C)[C@H](C)NC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 48363416 JUMAJEVJHWYVKK-BBRMVZONSA-N 397.548 4.198 0 40 GIAB Cc1ccc(F)c(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 51317172 QKRNKSJYTVMUAZ-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB C[C@H](CNC(=O)Nc1cccc(C2SCCCS2)c1)Cn1cccn1 52461463 LTQVJGKPXFMXCS-CQSZACIVSA-N 376.551 4.210 0 40 GIAB CCc1nc(CC(=O)Nc2ccc(OC(F)F)cc2OC(F)F)cs1 55995036 LQCCOJLMWDCYAV-UHFFFAOYSA-N 378.347 4.090 0 40 GIAB C[C@@H]1CCN(C(=O)CNc2ccccc2-n2cccn2)c2ccccc2S1 58415633 AMLZTURTROZQJF-MRXNPFEDSA-N 378.501 4.202 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)c2nc(-c3ccc(C)c(F)c3)no2)c1C 58572963 ZTRWEVSXTCDFSQ-CYBMUJFWSA-N 385.395 4.250 0 40 GIAB COc1ccc2nc(N3CC(C(=O)Nc4cccc(Cl)c4C)C3)sc2c1 62023123 RMMDAWFCISDITC-UHFFFAOYSA-N 387.892 4.342 0 40 GIAB O=C1C[C@@H](c2ccc(OCc3ccccc3F)cc2)c2snc(C(=O)O)c2N1 66091682 SAFAOAXHHONNCN-AWEZNQCLSA-N 398.415 4.034 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccccc3F)n2)cc1 67257601 LQHZLGBQIBJSFQ-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB COc1cccc(CN(C[C@H]2CCCO2)C(=O)c2csc3c2CCCC3)c1 71830855 GHJCLIRVJLKXKM-GOSISDBHSA-N 385.529 4.457 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2ccncc2)no1 71844297 YTKZNTOSCRMURJ-VQTJNVASSA-N 390.487 4.249 0 40 GIAB CCOC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)c2ccccc2[nH]c1=O 72325786 CHIBUXRLZZSEMG-MRXNPFEDSA-N 383.469 4.041 0 40 GIAB biogenic Cc1ccc(-c2nc(NCCc3c(C)noc3C)ncc2-c2cnccn2)s1 72340307 VXWCMGFFYNYPAM-UHFFFAOYSA-N 392.488 4.230 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H]1c1cccc(Cc2ccc(F)cc2)n1 72357906 VKVRGRMXARBBKU-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359590 VRCQTAJPTYAKQT-SFHVURJKSA-N 392.890 4.141 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N1CCC(c2nnc(-c3ccco3)s2)CC1 77177534 QZRUEJYBSCINDP-UHFFFAOYSA-N 392.484 4.228 0 40 GIAB CCOC(=O)c1ncc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)s1 89984930 QLGGRFUUQYQWDD-LBPRGKRZSA-N 376.478 4.023 0 40 GIAB Cc1nc(-c2cc3c(s2)CCN(C(=O)CC[C@@H]2CC[C@H](C)O2)C3)cs1 95459277 JJZFUYNBDXSMIH-WFASDCNBSA-N 376.547 4.412 0 40 GIAB CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(Oc3ccccn3)c2)CC1 96122665 XOBKBQXOIQWHNR-UHFFFAOYSA-N 397.475 4.003 0 40 GIAB O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H]1CCCc2c1[nH]c1ccccc21 96230989 MKJHCNSTDPPFHD-LJQANCHMSA-N 376.456 4.066 0 40 GIAB Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)Nc1cccc(F)c1)CC2 96254749 ROYXWFZGYZRNLM-UHFFFAOYSA-N 394.425 4.363 0 40 GIAB CCCN(C(=O)[C@H](C)c1cccs1)C1CCN(c2cc(C)nc(C)n2)CC1 97002386 HQHGXDFTNJVBIB-MRXNPFEDSA-N 386.565 4.166 0 40 GIAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccccc23)CC1 101498635 LYTPMNHCOJBEAF-CALCHBBNSA-N 399.535 4.158 0 40 GIAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2ON1c1ccccc1 102749434 KQRUZMIDWXROHC-YTFSRNRJSA-N 398.462 4.042 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)NC(=O)N1CCC(CO)CC1 106586107 VWZKNFHQLLIGJN-CYBMUJFWSA-N 393.940 4.247 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223141728 AOPOWEWVYPLUMP-RTBURBONSA-N 398.522 4.317 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCCc1cccc2ccccc12 224152982 DCUDRRGXWDETQT-UHFFFAOYSA-N 389.904 4.413 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1C 224396178 DLBYVZXKAHWPOX-UXHICEINSA-N 380.492 4.353 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)c1 224827060 FIALHFPOUIDEIE-OALUTQOASA-N 397.525 4.337 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)NCc1ccccc1CN1CCCCC1 224836670 YAZLAPVBDOFPQI-JOCHJYFZSA-N 380.532 4.455 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CSCc3cccc(Cl)c3)ccc21 225021424 HJMWBWLIIRSABA-UHFFFAOYSA-N 378.906 4.125 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225093293 YHZFVZBBJHGLRU-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225246800 JBGUTBJWVPOJEA-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CCOc1ccc(-c2noc(CNC(=O)CCc3ccc(Cl)cc3)n2)cc1 225312558 KJZSCAGUGSYVFD-UHFFFAOYSA-N 385.851 4.038 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccccc2Cl)c1 225541242 VGALHFRFWBAVAZ-UHFFFAOYSA-N 376.909 4.436 0 40 GIAB COc1cccc(-c2noc(CNC(=O)c3cc(C(C)C)c(OC)cc3C)n2)c1 225669898 MAJPMBDFCMJYIQ-UHFFFAOYSA-N 395.459 4.116 0 40 GIAB CCOc1ccccc1NC(=S)NCc1ccc(OC2CCN(C)CC2)cc1 225772157 MLVYBAWSJNKVIM-UHFFFAOYSA-N 399.560 4.045 0 40 GIAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)NCCc1ccccc1 225802786 PJGVCOSKUWTCJZ-UHFFFAOYSA-N 389.377 4.047 0 40 GIAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(O[C@H](C)CC)c(C(=O)OC)c1 225818603 MQEPPGHKZQIWOT-QVKFZJNVSA-N 379.497 4.430 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1cc(C)c2nc(NN)sc2c1 226313872 BBNBEPPWDBXARE-UHFFFAOYSA-N 378.457 4.304 0 40 GIAB CC(C)C[C@]1(O)CCN(C(=O)CCc2ccccc2)C[C@@H]1Oc1ccccc1 257218541 DDMTVFBNBSDKEF-LADGPHEKSA-N 381.516 4.076 0 40 GIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2cccc(F)c2)c1 408616466 ZCEMRGGWNQYUAR-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C)cc(C)c1O 408619785 HKBNSEPTRFAVPE-UHFFFAOYSA-N 399.299 4.451 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)s1 409167227 HRXLCTPXVYHTKV-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB Cn1c(C[C@H]2CN(CC3CCCCC3)CC[C@H]2CC(=O)O)nc2ccccc21 514289814 OXEVZARZXSZNSG-OALUTQOASA-N 383.536 4.109 0 40 GIAB biogenic,in-vitro C[C@@H](Cc1cncc2ccccc12)c1nc(C[C@@H]2COc3ccccc3O2)no1 515526460 ISICKKMFOFSLML-MAUKXSAKSA-N 387.439 4.347 0 40 GIAB Cc1cnccc1OC1CCN(C(=O)NCC(C)(C)Cc2ccccc2)CC1 520497411 PVOOOBKJIRENGD-UHFFFAOYSA-N 381.520 4.212 0 40 GIAB Cc1cc(=NC(=O)N[C@H](Cc2ccccc2)c2ncco2)[nH]n1C1CCCCC1 585090744 CFFLWVAYQIYPAM-LJQANCHMSA-N 393.491 4.212 0 40 GIAB Cc1cc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(CC4CCCCC4)C[C@H]23)no1 585109735 MXQSYWQRAZTQJZ-JAXLGGSGSA-N 379.504 4.063 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)n1nc(-c2ccncc2)ccc1=O 585219273 DMLYLXAHZPDETA-KRWDZBQOSA-N 396.450 4.172 0 40 GIAB CC(C)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576713 ZHTMIOXPGIWLBA-UHFFFAOYSA-N 397.519 4.153 0 40 GIAB C[C@H](NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1)C1CCC(F)(F)CC1 654388309 KVVKGFMEFKTPBU-HNNXBMFYSA-N 397.485 4.303 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCC[C@@H](C(=O)Nc3ccc(OC)cc3)C2)cc1 813328 MQWGMAHJILVDLK-HZPDHXFCSA-N 382.460 4.087 0 40 GIAB O=C1[C@H](Oc2ccccc2)[C@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 816246 WQILJZCNZMJOEZ-VQTJNVASSA-N 379.437 4.008 0 40 GIAB Cc1ccc(-n2cc(C(=S)N3CCC(Cc4ccccc4)CC3)nn2)cc1 1417903 BLQIJPKXFPRMRM-UHFFFAOYSA-N 376.529 4.206 0 40 GIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccccc3F)cc2oc1=O 2387814 OXAGMCYBAHHHLX-UHFFFAOYSA-N 390.794 4.188 0 40 GIAB O=C(c1cccc(CN2CCC3(CC2)OCCO3)c1)c1ccc(F)c(Cl)c1 2515241 HHFMWVIRDILBNT-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1-c1ccccc1 3450052 QZIHAXIDDYHKSR-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C 3587794 CHPPUPRVBBKDQJ-UHFFFAOYSA-N 379.412 4.036 0 40 GIAB Cc1ccc2cc(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c(=O)[nH]c2c1C 3911901 QHTYWNPYHSZUAB-UHFFFAOYSA-N 378.516 4.020 0 40 GIAB O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2 5136250 YEIJQUTXFCUDDA-UHFFFAOYSA-N 392.480 4.359 0 40 GIAB CCOc1ccccc1NC(=O)c1cccn(Cc2cc(C)ccc2C)c1=O 5270017 QARFZZRWRAISOF-UHFFFAOYSA-N 376.456 4.164 0 40 GIAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1C 5396391 AESJUPXLVGOCQE-UHFFFAOYSA-N 386.546 4.196 0 40 GIAB CN(C)C(=O)[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 5565472 QZOKFCKYFJYNDO-MRXNPFEDSA-N 384.530 4.263 0 40 GIAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CCCC(=O)O 5578542 IMBGODFPQDMYOV-UHFFFAOYSA-N 375.446 4.012 0 40 GIAB C[C@H]1CCCN(C(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 5627421 HAPSHYBJGUPTPB-ZDUSSCGKSA-N 395.377 4.381 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 6238419 LJSBBHAHSXPNOU-UHFFFAOYSA-N 389.480 4.439 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(C(C)(C)C)cc3)oc2c1 6304980 NMMGDHDYKSYSBM-UHFFFAOYSA-N 381.432 4.101 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 6386306 IPJHBXUSXWMTAZ-UHFFFAOYSA-N 375.881 4.124 0 40 GIAB CCCCN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 6548471 KEHMSASTTUSRAS-UHFFFAOYSA-N 386.926 4.074 0 40 GIAB Cc1cc(C)n(CCc2nc3cc(NC(=O)c4ccccc4C)ccc3n2C)n1 6665327 PEEDUXJYJDNIGP-UHFFFAOYSA-N 387.487 4.190 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 6879183 YHSPBTXQBGRQIL-QGOAFFKASA-N 396.468 4.150 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(Br)cc1 7069754 AWDSMMLELUSHDM-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N[C@H]1CCOc2ccccc21 7268969 JBBDIHUWXWMVMY-NRFANRHFSA-N 375.472 4.062 0 40 GIAB CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1 7719246 PSLBHARZHXDQPS-HXOBKFHXSA-N 395.547 4.485 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1OCc1ccccc1 7842683 WZFFUODCWOYMIO-UHFFFAOYSA-N 388.467 4.355 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)on2)cc1 7905411 PZFKYOAMUMCFJF-UHFFFAOYSA-N 395.488 4.185 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(Cl)cc1N1CCCC1=O 8190289 SCTIZHUKYHQPMO-UHFFFAOYSA-N 395.890 4.242 0 40 GIAB Cc1ccc(Cn2cc(C(=O)NC[C@H]3CCCO3)c(-c3ccc(C)cc3)n2)cc1 8328438 HJONFURXJSQKRV-OAQYLSRUSA-N 389.499 4.124 0 40 GIAB CCOc1ccc(-c2cc(-c3nc(-c4ccc(OC)c(OC)c4)no3)[nH]n2)cc1 8603041 QLFDRWUUFOTLPM-UHFFFAOYSA-N 392.415 4.210 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 9252875 BRIMPVBFEZOQOG-UHFFFAOYSA-N 395.255 4.421 0 40 GIAB COc1ccc(OCCNC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 9447276 FWIYFKMFBQPBRU-UHFFFAOYSA-N 392.455 4.475 0 40 GIAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3ccccc3F)s2)CC1 9508578 UODASWUBTIKOQB-GFCCVEGCSA-N 380.514 4.160 0 40 GIAB C[C@H](Nc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(Cl)cc1F 10842150 ZHJLZYPLSAOUTJ-NSHDSACASA-N 375.831 4.267 0 40 GIAB COc1ccc(C(=O)N2CCC[C@@H](c3cc4ccccc4cn3)C2)cc1OC 12188037 TVMPFIFHQBOYQA-LJQANCHMSA-N 376.456 4.272 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCc2sccc2C1 12216769 TXVUHAUEEXRVHP-UHFFFAOYSA-N 390.512 4.078 0 40 GIAB Cc1ccc(NC(=O)C2CCN(c3cnc4ccccc4n3)CC2)cc1Cl 12414742 ROODJIONDSMIBG-UHFFFAOYSA-N 380.879 4.447 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)ccc1Br 12541932 RTBNUTGZNPPTDA-UHFFFAOYSA-N 377.263 4.107 0 40 GIAB O=c1c2ccsc2ncn1Cc1csc(COc2ccc(Cl)cc2)n1 12552126 BKDHYQIKCIVVSF-UHFFFAOYSA-N 389.889 4.195 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2c(F)cccc2s1 12557638 WURSMABBFFGAHU-UHFFFAOYSA-N 383.492 4.353 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(-c3ccccc3C)no2)c1 12743176 PSOQBCDXSFSQNH-IBGZPJMESA-N 379.460 4.399 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12852768 JNDRTSGSDWYTGA-UHFFFAOYSA-N 383.451 4.048 0 40 GIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1CCc2sccc2C1 12977483 ZCQIWHYDYCRWMC-INIZCTEOSA-N 383.542 4.080 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)ccc2c1 12985433 SDJVROSRSKFJPK-KRWDZBQOSA-N 390.483 4.324 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC 13039878 ZHLUIFIKYPFAJG-GFCCVEGCSA-N 397.302 4.470 0 40 GIAB C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)[C@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C 13432937 BQAWIDAQBDWCGH-IAJWNOHQSA-N 388.504 4.100 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=O)[C@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c(C)c1 13578847 FWBZVBQWNXFTNX-GOSISDBHSA-N 389.484 4.442 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1nc(-c2ccccc2)n(-c2ccccc2)n1 14129746 OTSCTMDXPLNRMY-FQEVSTJZSA-N 396.450 4.188 0 40 GIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Cl)c3ccccc23)C[C@H]1C(=O)O 14632513 LNRHVNPSWMMGIV-LRDDRELGSA-N 391.851 4.335 0 40 GIAB in-vitro COc1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)c(OC)c1 15838708 GSZNNWARSWJYCO-UHFFFAOYSA-N 387.819 4.294 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N2CCC(C)CC2)o1 15860283 XEPPSJFQYLXVPK-IBGZPJMESA-N 390.911 4.210 0 40 GIAB C[C@@H](OC(=O)c1cc(Cl)ccc1F)C(=O)N[C@@H]1CCCc2ccccc21 18799932 FJJGYQVJPJBINK-KZULUSFZSA-N 375.827 4.218 0 40 GIAB Cc1ccc2c(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)c(C)[nH]c2c1 19372554 IOZRCVBQJRVJMX-RMKNXTFCSA-N 387.527 4.298 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccnc3)cc2N1 19520780 DHZSRFAIVMAKOQ-DJIMGWMZSA-N 379.430 4.313 0 40 GIAB CCN(Cc1ccccc1)[C@@H](c1ccccn1)c1nnnn1C1CCCCC1 19526641 GTVQYKPXRIFCLS-NRFANRHFSA-N 376.508 4.185 0 40 GIAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCOCC2)c1C 19879495 JOQZJTWPORHJCT-IBGZPJMESA-N 397.500 4.027 0 40 GIAB CCC(=O)c1ccc(Br)cc1NC(=O)Cc1ccccc1OC 20102995 YDDYEWYVNLMLGB-UHFFFAOYSA-N 376.250 4.232 0 40 GIAB COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1-c1ccc(CO)o1 20144174 XUDVFRJIBHUDIN-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB CC1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1 20381049 BSMDABTYQZTKBR-UHFFFAOYSA-N 384.476 4.443 0 40 GIAB COc1ccc(CN2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1 20403812 OCRWEQWBSOLQCO-UHFFFAOYSA-N 385.847 4.424 0 40 GIAB O=C(CSc1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 21361082 QREOLVZIRKLJOE-UHFFFAOYSA-N 390.508 4.390 0 40 GIAB CCc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1 21882507 AOCGUPROZSIKDE-UHFFFAOYSA-N 395.528 4.387 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C 22001962 WCTRJMGYUVUIDG-CYBMUJFWSA-N 380.535 4.371 0 40 GIAB Cc1cc(C(=O)COC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c(C)[nH]1 22417394 GZUGTISPLHZCQH-UHFFFAOYSA-N 376.478 4.026 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 22514998 WKMAQMDDDAMDHE-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccsc1 24383981 HFBOWUUYXYWBJA-KRWDZBQOSA-N 378.925 4.205 0 40 GIAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(c2cccc(Cl)c2)CC1 26297322 RCCTUDBXZRIZGD-UKRRQHHQSA-N 389.849 4.293 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)ccc21 26327495 ZXRWDWUBUPLPDT-SIKLNZKXSA-N 393.512 4.207 0 40 GIAB COc1ccc(CC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCC2)cc1 27663751 XWADPZFEXLOYSN-NRFANRHFSA-N 386.923 4.235 0 40 GIAB Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)c1 27664150 HESODBBINKHBLO-UHFFFAOYSA-N 391.496 4.123 0 40 GIAB Cc1ccc(Cn2cc(NC(=O)Cc3ccc(Br)cc3)cn2)cc1 27920171 CBDCACXIAQCKNU-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB COc1ccc2nc(NC(=O)COc3cccc(C(F)(F)F)c3)sc2c1 27935598 FINFGGNTOUHAOJ-UHFFFAOYSA-N 382.363 4.341 0 40 GIAB Cc1cc(OCn2ccc(C(=O)N3CCc4ccccc4C3)n2)ccc1Cl 27972783 GIDGXLHWRQSHIX-UHFFFAOYSA-N 381.863 4.080 0 40 GIAB Clc1ccc(-c2cnc(CSc3nnnn3Cc3cccs3)o2)cc1 29744572 OKCLPYKJXXLOPX-UHFFFAOYSA-N 389.893 4.384 0 40 GIAB CCOc1c(Cl)cc(CN[C@H](c2ccccc2)c2nccn2C)cc1OC 30643537 ZSUICBNALWMGEP-LJQANCHMSA-N 385.895 4.360 0 40 GIAB COc1ccc(CCN(C)C(=O)c2cc(C3CC3)nc3ccccc23)cc1OC 30864964 IFLUXRVIWQZKIS-UHFFFAOYSA-N 390.483 4.444 0 40 GIAB COc1ccc(C(=O)Oc2cccc(/C=C3\N=C4CCCCCN4C3=O)c2)cc1 32611751 DASSABZMENIPLZ-HKWRFOASSA-N 390.439 4.070 0 40 GIAB Cc1csc2nc(CN(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc(=O)n12 32777451 CKLYNVJAVFABMU-UHFFFAOYSA-N 393.434 4.248 0 40 GIAB Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)n1 36357783 QQYGQMSYXWNRAB-QZTJIDSGSA-N 377.469 4.001 0 40 GIAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(I)cc1 38753659 DWPBLDASDIEIQA-UHFFFAOYSA-N 385.632 4.217 0 40 GIAB O=C(c1ccccc1)N1CCN(C(=O)c2cc(F)ccc2-c2ccccc2)CC1 40140827 OLJJSAMCMVZONO-UHFFFAOYSA-N 388.442 4.091 0 40 GIAB CNC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 44087539 ZGBLJWDUWJAVCH-UHFFFAOYSA-N 387.892 4.039 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)N1CCC(N(C)c2ccccc2)CC1 57090053 LWMJXGNGFOETNT-UHFFFAOYSA-N 381.501 4.453 0 40 GIAB COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC 57524293 VHFBRSZCMAZULY-UHFFFAOYSA-N 378.201 4.292 0 40 GIAB in-vitro COc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cn1 57877029 YAGLJXDPLFRGSM-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB Cc1cnn(CCCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 58165829 ZZHLJVMQRRXTBJ-UHFFFAOYSA-N 377.366 4.290 0 40 GIAB COc1ccc(C)cc1[C@H](C)Nc1cnn(Cc2ccccc2)c(=O)c1Cl 61173384 FWPGBGZWRGTCCT-HNNXBMFYSA-N 383.879 4.435 0 40 GIAB CN(CCCNC(=O)CSc1cc(Cl)ccc1Cl)CC(F)(F)F 70004221 JLYARFBVDQOTMK-UHFFFAOYSA-N 389.270 4.086 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1 70926358 YMTNAKWCVQJWES-UHFFFAOYSA-N 394.519 4.053 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)Cc1ccc(Cl)cc1 71980544 IFUXZUWQTIBNJQ-LBKMDBTOSA-N 393.911 4.127 0 40 GIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cc1cccc2ccccc12 83852262 UNUAJTKGMJKYDO-UHFFFAOYSA-N 380.513 4.043 0 40 GIAB CS(=O)(=O)Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2F)o1 83984700 JUVDCLKPBNRJBX-UHFFFAOYSA-N 391.395 4.022 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(CCC(=O)NC[C@@H]2CCCN(Cc3cccs3)C2)o1 84688921 VDWLYYQKNNUWEP-FUHIMQAGSA-N 386.561 4.426 0 40 GIAB O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(Br)c(F)c1 95067961 CULOVJJYBYUJKF-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB CC(C)N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 95798571 IEFNOLTZLVHFES-WQRHYEAKSA-N 397.452 4.409 0 40 GIAB O=C(CN[C@H]1CCC[C@H]1c1ccc(F)cc1)NCCc1nc2ccccc2s1 95941409 QUHANVLSAYSEBN-ROUUACIJSA-N 397.519 4.020 0 40 GIAB O=C(Nc1ccc(F)cc1)[C@H](Nc1ccn(CC(F)(F)F)n1)c1ccccc1 96003880 CQUMINXTLSDZMU-QGZVFWFLSA-N 392.356 4.376 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102732221 AWFRYIXNFIETFH-XPWALMASSA-N 398.462 4.355 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 165720878 NCMOOJNJVJOOQH-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@H]2CC[C@@H]1C2 169619742 BTUCOQAOMFLIKK-DRGMGAIOSA-N 388.596 4.432 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccccc3C(C)C)n2)c1 219300024 JBSRHDCBIWSYQA-MRXNPFEDSA-N 379.460 4.252 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)CSCc1ccccc1F)CC(C)(C)O2 222711823 XIOQOQZEUBWAAN-GOSISDBHSA-N 389.492 4.486 0 40 GIAB COc1cc(OC)cc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)c1 222931480 WEQLAIZFCRQDHF-LLVKDONJSA-N 376.250 4.058 0 40 GIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223546711 BECNHNNJGLYFDV-NRFANRHFSA-N 394.559 4.222 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223672248 RNHVHYMTTGGSNP-LJQANCHMSA-N 398.572 4.172 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(C)C 224048415 UBHPJCJVYHQJKH-UHFFFAOYSA-N 391.533 4.101 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225010120 YTFLHKQLQQBMFF-UXHICEINSA-N 396.531 4.014 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225194026 CFPFQNXTQUGWDW-NRFANRHFSA-N 384.495 4.010 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225534892 CETQFKYPRDYHRV-HXUWFJFHSA-N 380.532 4.096 0 40 GIAB O=C(NCc1ccc(Oc2nccs2)cc1)c1cncc(Br)c1 225647566 VDCRNTJAPVVJPW-UHFFFAOYSA-N 390.262 4.023 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCC[C@@H](C)C1 225831558 GQNLEWOLLQWNRV-OPAMFIHVSA-N 391.508 4.432 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2c(F)cccc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257289186 PXJLKUJNMWAZAY-ZVPPYCNOSA-N 381.463 4.142 0 40 GIAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 257308292 TWFJEIJGVWZGMB-KRWDZBQOSA-N 398.434 4.224 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccc(Cl)c1 408526608 FJJQJZPOJOPNOE-HEHGZKQESA-N 390.940 4.015 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 408575428 UWFBKTLMLXYTES-UHFFFAOYSA-N 397.312 4.433 0 40 GIAB COc1ccccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 408619757 HHDRZADJFJAMKM-UHFFFAOYSA-N 392.480 4.401 0 40 GIAB CCCCSC1=NC(C)=C(C(=O)OCC)[C@H](c2ccccc2OCC)N1 408985814 BBMYSDIYPSLTGO-SFHVURJKSA-N 376.522 4.456 0 40 GIAB C[C@@]1(CCC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)CCC(=O)N1 544334342 LQEYTKHTEDHDCI-OAQYLSRUSA-N 395.484 4.476 0 40 GIAB CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 716319 ORNMYRAKZORYNR-XOBRGWDASA-N 380.444 4.449 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2C)C3)cc1 1370578 ZKSIBSCGCGHHDP-SFTDATJTSA-N 378.516 4.319 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)N3CCOCC3)cc12 2266703 MXDVFZHHCWFZGA-UHFFFAOYSA-N 395.411 4.108 0 40 GIAB biogenic O=C(c1cccc(Br)c1)c1ccccc1I 2392529 VCSDHYXPVVIOCX-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB c1ccc(CNc2nnc(SCc3nnc(-c4ccccc4)o3)s2)cc1 2619294 WVPUYRUJYMDPSO-UHFFFAOYSA-N 381.486 4.493 0 40 GIAB Cc1nc(N2CCN(c3ccccc3O)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 3221905 XFIKHZALVBHPCD-AWEZNQCLSA-N 394.544 4.157 0 40 GIAB COc1ccc(-c2c(C)c3ccc(OCC(=O)OC(C)C)cc3oc2=O)cc1 4340084 KHBMLPYVDDQUJE-UHFFFAOYSA-N 382.412 4.107 0 40 GIAB biogenic COc1cccc(OC)c1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 5083813 AYPMELAXAIJTLB-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB O=C1C[C@]2(CC(c3ccc(Cl)cc3)=NO2)C(=O)N1c1ccc2ccccc2c1 5390370 KWHCGYPQCQTJDD-JOCHJYFZSA-N 390.826 4.320 0 40 GIAB COC(=O)C1=NC(S)=N[C@H](c2ccccc2)[C@H]1c1nc2ccccc2s1 6379193 ZBRZDYNVWPWRBQ-HUUCEWRRSA-N 381.482 4.035 0 40 GIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c(=O)oc2ccccc21 6578508 WMWOGMNIIOMNBN-UHFFFAOYSA-N 394.349 4.041 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(F)ccc3C)c2)c1 6623178 PPOFTMWSFVLILK-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB O=S(=O)(Nc1cccc(OC(F)(F)F)c1)c1ccccc1Br 6707130 ZHJVYOZENYLAMT-UHFFFAOYSA-N 396.184 4.149 0 40 GIAB O=C(CCc1nc2ccccc2o1)Nc1ccccc1C(=O)NC1CCCC1 6880458 CYLOBLZYYIYZKI-UHFFFAOYSA-N 377.444 4.072 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1 7735555 OEMIIHZCUSBTDT-UHFFFAOYSA-N 397.471 4.223 0 40 GIAB Cc1cccc(C)c1OCC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 8009700 NCUNGKRFPRIMDY-UHFFFAOYSA-N 377.488 4.143 0 40 GIAB CCc1cc2c(=O)n(CC)c(SCc3cn4cccc(C)c4n3)nc2s1 8216121 QRSJBFGYMPWHMC-UHFFFAOYSA-N 384.530 4.289 0 40 GIAB COc1cccc(C(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)c1 9582607 OPMWWRMAQKECOE-UHFFFAOYSA-N 379.441 4.212 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N(Cc1ccccn1)C1CC1 9606177 NYJLCJDEGHICPE-UHFFFAOYSA-N 390.814 4.107 0 40 GIAB Cc1nc2c(C)cccn2c(=O)c1NC(=O)CC(c1ccccc1)c1ccccc1 9617426 VAFHYKZLXYNQMO-UHFFFAOYSA-N 397.478 4.472 0 40 GIAB CCCCN1Cc2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc2NC1=O 9644636 IKQOEYQPIMYABJ-UHFFFAOYSA-N 394.258 4.473 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 11093680 DURDNHKKIPNWCX-HTAPYJJXSA-N 382.504 4.389 0 40 GIAB COc1cc(NC(=O)CNc2cccc(Br)c2)c(OC)cc1Cl 11549215 DOZDKEXGCFBMQM-UHFFFAOYSA-N 399.672 4.170 0 40 GIAB Cc1sc2c(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc(C)n2c1C 12087562 OYHQOGRYFAPHDN-UHFFFAOYSA-N 385.508 4.409 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 12137473 VVRAVMMPYXBCNJ-OAQYLSRUSA-N 380.488 4.417 0 40 GIAB CC1CCN(CC(C)(C)CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)CC1 12293147 YWWMOTARMYVPMU-VXMMSVGHSA-N 388.571 4.398 0 40 GIAB COc1ccc(-c2cc(CN3CCN(c4cccc(Cl)c4)CC3)on2)cc1 12556343 DQYXQKFHGSCFBS-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB Cn1c(-c2cccc(C(F)(F)F)c2)cs/c1=N\c1ccc2[nH]c(=O)[nH]c2c1 12560855 VRRGWGVCIQYCJU-XLNRJJMWSA-N 390.390 4.174 0 40 GIAB O=C(c1cc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12593771 FYZCFEYUPOWKLQ-UHFFFAOYSA-N 377.469 4.022 0 40 GIAB CCCn1c(=O)n(CCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c2ccccc21 12870884 LIDHJMJDWPCJFE-HNNXBMFYSA-N 385.895 4.134 0 40 GIAB CCc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977767 VVVDHTOQIOFOPS-MHZGPWMTSA-N 380.532 4.395 0 40 GIAB O=C(Cc1csc(-c2ccccn2)n1)NCc1ccc(C(F)(F)F)cc1 12999552 VACUVPMIEIYHJX-UHFFFAOYSA-N 377.391 4.083 0 40 GIAB CCOc1cc(CNC(C)(C)CC)ccc1Oc1nnnn1-c1ccccc1 13717783 FUPYZDMURJTEHM-UHFFFAOYSA-N 381.480 4.132 0 40 GIAB C[C@@H](NC(=O)C[C@@](O)(c1ccco1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 14113820 YUTAKBXFNYCUJR-TTXOMNCISA-N 385.426 4.141 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CC(=O)N(CCc2ccccc2)C1 14427031 QEWYWDGQKSOONI-CQSZACIVSA-N 377.271 4.023 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NCc1cc2ccccc2nc1Cl 14700597 ZXLASTHLCFVGEH-UHFFFAOYSA-N 386.835 4.304 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)cc2)no1 15082388 LWHXSNILYUTRAI-UHFFFAOYSA-N 381.741 4.339 0 40 GIAB COc1ccc(-c2nc(CNC(=O)COc3c(C)cccc3C)cs2)cc1 15832684 ZVVJDGYRMDZODO-UHFFFAOYSA-N 382.485 4.131 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2ccc(Cl)cc2)c2cccnc2)cc1OC 15839956 BQJMRALLOXLGHE-JOCHJYFZSA-N 396.874 4.201 0 40 GIAB COc1cccc(Nc2nc(C)c3nc(S)n(-c4cccc(OC)c4)c3n2)c1 16266326 FLMQXTABSKRTIJ-UHFFFAOYSA-N 393.472 4.173 0 40 GIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 16750089 JSXONHLTVLAABH-HXUWFJFHSA-N 391.467 4.282 0 40 GIAB CC(=O)N1N=C(c2ccccc2)Sc2c1nc(-c1ccc(C)cc1)n2C(C)=O 16777572 SVRYNEXMRMQMTQ-UHFFFAOYSA-N 390.468 4.339 0 40 GIAB O=C(CCc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccsc2)cc(=O)[nH]1 19370780 FKQPQMWZLLPRLF-LJQANCHMSA-N 393.512 4.185 0 40 GIAB Cc1ncsc1-c1nnc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)o1 19563161 VIADIZBKQQRWCH-UHFFFAOYSA-N 388.880 4.175 0 40 GIAB Nc1ncnc2nc([C@H]3CCCN(Cc4ccccc4)C3)cc(C(F)(F)F)c12 19743011 RKYJKBCLEGVUDI-AWEZNQCLSA-N 387.409 4.005 0 40 GIAB CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1cc(OC)cc(OC)c1 19928630 UPXVTIQNPBPIAD-UHFFFAOYSA-N 397.500 4.266 0 40 GIAB Nc1c(Br)cc(C(=O)OC2CCCCC2)cc1Br 20134533 LEAXYUWSYQLZCU-UHFFFAOYSA-N 377.076 4.283 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1OC 20143225 IMMYTPVZEYJLHL-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(CC)cc2)n2c1nc1ccccc12 21005913 FTJNKEAXAXYOEK-HXUWFJFHSA-N 390.487 4.315 0 40 GIAB Cc1ccc2nc(CN3CCc4sccc4[C@H]3c3cccs3)cc(=O)n2c1 23847073 GMKVMRCDDWAUFI-NRFANRHFSA-N 393.537 4.274 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(Cl)cc(NC(=O)Nc2ccc(F)cc2)c1 27231981 PHRPTJHTMNRWIR-UHFFFAOYSA-N 399.875 4.154 0 40 GIAB O=C(NCCSCc1ccco1)c1ccccc1C(=O)c1ccc(F)cc1 31400829 WGNMDURKMJPHIA-UHFFFAOYSA-N 383.444 4.313 0 40 GIAB CCOC(=O)[C@@H]1[C@H](c2ccccc2)N(C)O[C@@]1(c1ccccc1)C(F)(F)F 32069550 GBGLXQDOGHCYJD-JENIJYKNSA-N 379.378 4.242 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2CC(C)C)cc1 32579426 YNKHMYZGHYYDEA-INIZCTEOSA-N 395.532 4.424 0 40 GIAB COc1ccc(N2C(=O)N[C@H](c3cccs3)C(C(=O)OC(C)C)=C2C)cc1 32665955 VXZYYKCMCOEVEZ-GOSISDBHSA-N 386.473 4.253 0 40 GIAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(F)c(F)c1 32774316 AZWQHGMOVUCKEB-UHFFFAOYSA-N 379.359 4.496 0 40 GIAB O=C(COc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 32817126 OXLSJDYTFYLOGZ-UHFFFAOYSA-N 393.892 4.074 0 40 GIAB COc1ccc2nc(NC(=O)CSc3ccc(C(C)=O)cc3F)sc2c1 32973896 YKZBAUWKAOGLRQ-UHFFFAOYSA-N 390.461 4.377 0 40 GIAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)C3CCCCC3)nc2c1 33067973 NZXHBVQXXOWJMO-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C 35566723 ARUYPSAYKHCXNE-LASDMAIXSA-N 382.500 4.041 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(OCc2cccc(Cl)c2)cc1 36092249 BJSBXPXLDMQKSN-LOHFZDIYSA-N 379.843 4.231 0 40 GIAB CC(C)Cc1nc2cc(NC(=O)Cc3ccc4c(c3)OCCCO4)ccc2[nH]1 36353230 QMSISQHXSFTGPO-UHFFFAOYSA-N 379.460 4.104 0 40 GIAB C[C@H](CC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 36398596 GOBUYLGFAGFVIP-OAHLLOKOSA-N 391.437 4.379 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCCc3ccccc32)CC1 40133988 MLOFHDKDSPIPNV-UHFFFAOYSA-N 380.463 4.047 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)Cc1csc(NC(=O)C(C)C)n1 40140300 KLTIBWHYVNKSFC-UHFFFAOYSA-N 389.521 4.225 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@@H](C)C4)CC2)nc1 40145909 PENLQZQENVIZJJ-CQSZACIVSA-N 397.544 4.067 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc[n+]1[O-] 44956113 ZKZHRPGFMNXKDU-KRWDZBQOSA-N 391.858 4.017 0 40 GIAB O=C(c1cc2ccccc2c(=O)[nH]1)N(Cc1ccccc1C(F)(F)F)C1CC1 45399795 RGDLCMWRQLRRAC-UHFFFAOYSA-N 386.373 4.352 0 40 GIAB Cc1ccc2nc(SCc3nc(-c4ccc(C)c(F)c4)no3)n(C)c(=O)c2c1 48344487 ZLOUXUXVEPDLAK-UHFFFAOYSA-N 396.447 4.032 0 40 GIAB CCc1noc(-c2ccnc(SCC(=O)Nc3ccc(C)cc3Cl)c2)n1 49405417 PACLYSNZAPPGHJ-UHFFFAOYSA-N 388.880 4.387 0 40 GIAB O=C(Nc1cccc(-c2cnco2)c1)C(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 52720365 GXDYOGZXXVBDEA-GOSISDBHSA-N 395.846 4.297 0 40 GIAB C[C@H](Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1)c1nc(C(C)(C)C)no1 56177344 VLFVGFXHVBANNJ-MCIONIFRSA-N 376.476 4.293 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1 57115433 HMRQZMDXKCLJAJ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)C[C@H](C)O1 58364661 MNAPDEKACQWNNM-KBPBESRZSA-N 376.403 4.281 0 40 GIAB Cc1cc(CNC(=O)c2sc(-c3ncccn3)nc2C)c2[nH]c(C)c(C)c2c1 68964103 RQFNGMDPGHSJHI-UHFFFAOYSA-N 391.500 4.245 0 40 GIAB COc1ccc(NC(=O)C2CN(c3nc4ccc(F)cc4s3)C2)cc1Cl 77101418 ZSQSALCPAHLKIY-UHFFFAOYSA-N 391.855 4.172 0 40 GIAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4ccccc4)c32)cc(OC)c1O 95476593 NAAOGFKWPJAVSX-IBGZPJMESA-N 397.456 4.019 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 95482262 ZCBLLVJAXDVQBM-AWEZNQCLSA-N 385.851 4.124 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)N(C)C)nc3C)n2)c(C)c1 95947902 NFPLCFRBMORJMG-UHFFFAOYSA-N 394.500 4.084 0 40 GIAB Cc1ccc(-c2cnc3n2CCN(C)C32CCN(Cc3cccs3)CC2)cc1 96037078 OLEICOMJWMMBNT-UHFFFAOYSA-N 392.572 4.357 0 40 GIAB Cc1ccc(N2CCCc3sc(C(=O)Nc4ccc(C)c(F)c4)nc32)nn1 96062699 KQJOYCQXKUAFBZ-UHFFFAOYSA-N 383.452 4.026 0 40 GIAB F[C@H](OC(F)(F)F)C(F)(F)Oc1ccc(I)cc1 98210674 LMWSJLZEAXXRQL-SSDOTTSWSA-N 386.029 4.095 0 40 GIAB CC(=O)c1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)c(Br)c1 98210696 HTTYFSWETMMPBP-SECBINFHSA-N 381.066 4.455 0 40 GIAB OCCCc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(F)cc1)N2 100706955 BEHCRXWCIATYTG-GOSISDBHSA-N 384.842 4.052 0 40 GIAB CCOc1ccc(N2C(=O)C[C@@H](Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 101276331 LBYSUYMURWYUMY-MRXNPFEDSA-N 379.243 4.136 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@@H]1C[C@H]2CC[C@H]1C2 102193189 VZGWXGYVDFYZFJ-YXWQFLTLSA-N 396.516 4.251 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 136529480 OEQZXBXDINSSQR-GJZGRUSLSA-N 394.858 4.356 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C)c3C)C(=O)[C@H]2C1 136535020 UNBADMJHQLFHAW-MJGOQNOKSA-N 388.467 4.401 0 40 GIAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1 222625776 TWIDZZDPIISSGL-ONGXBYRLSA-N 390.512 4.470 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222747692 AEFDRVFNBMPVMM-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223043879 VHKYWNAGVDOUKD-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223540198 HQFZSIGUJJWWNW-IBGZPJMESA-N 380.532 4.296 0 40 GIAB CCc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 223832452 MBLVMMWORMPBAZ-LBPRGKRZSA-N 398.322 4.060 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(C)C 224170191 QSQIIVNHAQUDGH-UHFFFAOYSA-N 397.924 4.138 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 224630126 HDBDDWLPNUTTLX-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB CCOc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 224768027 FZCUBWSKVPFQLT-HKWRFOASSA-N 390.439 4.396 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224975052 DNGSUGITSKBGQL-RBUKOAKNSA-N 398.572 4.252 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)C(C)C)c(Cl)c2)cc1 225215704 XUVWGUAWEFCNOX-AWEZNQCLSA-N 394.924 4.224 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 251266169 IWQRFWBLOFDUMM-ABSDTBQOSA-N 398.528 4.023 0 40 GIAB C[C@@H](Cc1cc2ccccc2o1)NS(=O)(=O)c1ccccc1Br 253473603 WRCNYFLSVYAMME-LBPRGKRZSA-N 394.290 4.105 0 40 GIAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C1CCN(c2ccccc2F)CC1 257312699 UPFAMDMNCYUXFJ-UHFFFAOYSA-N 394.849 4.174 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 260836958 BWKKLAYKTFBJSC-AEFFLSMTSA-N 386.923 4.438 0 40 GIAB C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H]3O[C@@]312 261499977 ATLJNLYIJOCWJE-YPWRKJTQSA-N 384.516 4.258 0 40 GIAB CCN(CC)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1CC 408561053 XGWDPXAOMZMKJY-UHFFFAOYSA-N 382.533 4.003 0 40 GIAB COc1ccc(S(=O)(=O)/N=c2\cc(-c3ccc(C)cc3)ss2)cc1 408729538 CFGHQFZGROKZHE-ISLYRVAYSA-N 377.512 4.083 0 40 GIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ocnc1C(F)F 626323942 GOQFXJMXWLYVGP-UHFFFAOYSA-N 396.781 4.366 0 40 GIAB O=C(N[C@H]1C[C@]1(F)c1ccccc1)N1CCC(c2ccc3cccnc3n2)CC1 656118579 MVEUJMZSDXQHMY-REWPJTCUSA-N 390.462 4.156 0 40 GIAB O=C(CSCc1ccccc1)NC[C@H](O)c1ccc(-c2cccs2)cc1 1775978912 VPWZSPHYZJBRLJ-IBGZPJMESA-N 383.538 4.498 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 806758 ZLGPHEXMQXJFDS-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB COc1cc(-c2nn(CNc3ccc(F)cc3)c(=S)o2)cc(OC)c1OC 1063342 PPPSUQUFPBWDQK-UHFFFAOYSA-N 391.424 4.107 0 40 GIAB biogenic,in-vitro COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1Cn1nc(C)cc1C 1322112 CCLWNSKZOFMNLD-HSZRJFAPSA-N 386.499 4.273 0 40 GIAB biogenic CCOC(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1Cl 1440083 FLBFXIOCGXPPAD-OAHLLOKOSA-N 380.231 4.221 0 40 GIAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NC1CCCCCCC1 3504668 HQCRTCVESRLPFT-UHFFFAOYSA-N 393.483 4.304 0 40 GIAB COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)c(OC)c1 4050986 MSELVEFUVDXEPF-UHFFFAOYSA-N 380.444 4.272 0 40 GIAB CC1(C)[C@@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 4130175 XYAWKAXZXMZRJW-YJYMSZOUSA-N 388.924 4.431 0 40 GIAB Cc1ccc(C)c(NC(=S)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)c1 4225373 WBQSOPPFZGKJAO-UHFFFAOYSA-N 379.529 4.291 0 40 GIAB O=C(CNc1ccc(Br)cc1)Nc1ccccc1Br 5172862 HWWXYTKSJDYVGA-UHFFFAOYSA-N 384.071 4.262 0 40 GIAB COc1ccc2nc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)[nH]c2c1 5185419 YLCNAEULCHSZMC-LJQANCHMSA-N 381.501 4.417 0 40 GIAB CCOc1ccc(N2C[C@@H](NC(=O)Nc3cccc4ccccc34)CC2=O)cc1 5192742 AIBBWUAYBWMGCJ-KRWDZBQOSA-N 389.455 4.166 0 40 GIAB Cc1ccccc1Cn1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 5269137 ZEDXLJANCNUSAL-UHFFFAOYSA-N 386.373 4.476 0 40 GIAB Cc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)c(C(C)C)cc1Cl 6124680 XFHRIJXDOULZGE-UHFFFAOYSA-N 386.923 4.499 0 40 GIAB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CCC)C1=O 6323910 CCEFIZFKXQYDKR-GXDHUFHOSA-N 382.279 4.460 0 40 GIAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3cccc4ccccc34)n2)cc1 6719480 VUQWSPIRDDJJJE-UHFFFAOYSA-N 385.423 4.037 0 40 GIAB CC1CCN(CCc2nc3cc(NC(=O)NC4CCCCC4)ccc3n2C)CC1 6791239 GEBDVPPTBPJQQJ-UHFFFAOYSA-N 397.567 4.302 0 40 GIAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1 6939138 NVTNZMBLGSORBS-LBPRGKRZSA-N 388.489 4.050 0 40 GIAB Cc1ccc(-c2cc(C(=O)OCCn3c(C)csc3=O)c3ccccc3n2)o1 7061190 NXYRWURSMXNJLT-UHFFFAOYSA-N 394.452 4.192 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(C)C 7361164 KUYHJQJFNSULOU-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB CCOc1ccc(OCCNC(=O)c2ccccc2C(=O)c2ccccc2)cc1 7435327 YDWSIYNAABFQDI-UHFFFAOYSA-N 389.451 4.125 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)C[C@H](C)O1 7453894 KQFGZAOGWCNSFF-IRXDYDNUSA-N 395.499 4.229 0 40 GIAB Cc1ccccc1S(=O)(=O)Nc1ncnc2sc(-c3ccccc3)cc12 8132336 WJXJNIJTWAJVRT-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 8186190 JRBOSBUUXWLIPB-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB Cc1ccccc1/C=C/c1n[nH]c(S[C@@H](C)C(=O)NCc2ccccc2)n1 8734046 OMZFSOWEGBBTSB-DBTPVHCXSA-N 378.501 4.081 0 40 GIAB c1cncc(-c2nnc(SCc3nc(-c4cccs4)no3)n2C2CC2)c1 8941281 UJGUWEFNXKCFEU-UHFFFAOYSA-N 382.474 4.079 0 40 GIAB CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 8946399 UUUFTTMWBVHJMH-IBGZPJMESA-N 376.378 4.453 0 40 GIAB COc1ccc(OCC(=O)Nc2nc3ccccc3n2Cc2ccccc2)cc1 9356229 ODHZYQAHLZCKCH-UHFFFAOYSA-N 387.439 4.111 0 40 GIAB c1coc(-c2nc3c4ccccc4nc(SCCN4CCCCC4)n3n2)c1 9485708 KMXKLNYWDBSMBU-UHFFFAOYSA-N 379.489 4.116 0 40 GIAB CCOc1ccc(-c2noc(-c3nnn(-c4ccc(C(C)C)cc4)c3N)n2)cc1 10273118 DNZLDQRGKIBRQA-UHFFFAOYSA-N 390.447 4.089 0 40 GIAB COc1cccc(C2(NC(=O)c3ccc(Cn4cccn4)cc3)CCCC2)c1 12197529 RBQGBUGBHMWBCI-UHFFFAOYSA-N 375.472 4.139 0 40 GIAB Cn1c(SCc2ccccn2)nc2scc(-c3ccc(F)cc3)c2c1=O 12724001 MUTRNTDKCAPXQD-UHFFFAOYSA-N 383.473 4.488 0 40 GIAB CC[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)OC 12767218 GHCCQRKZYUDGLM-OAHLLOKOSA-N 379.551 4.479 0 40 GIAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Cc1ccccc1 12768519 LCQRBUBRHDLKCE-UHFFFAOYSA-N 398.506 4.443 0 40 GIAB COc1ccc(OC)c(NC(=O)c2csc(COc3ccc(C)cc3)n2)c1 12774344 LBXOWPHFYLNFQL-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB Cc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cs2)cc1 12798520 VTXLUQPNGOYJDZ-UHFFFAOYSA-N 399.903 4.483 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 13000120 UTTKMGNWDXHINL-UHFFFAOYSA-N 392.908 4.353 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14153432 VKOWBSPSROZQGH-UHFFFAOYSA-N 388.533 4.333 0 40 GIAB CC[C@@H](NC(=O)c1ccccc1I)c1ccc(C)cc1 14602594 RIIGVVWBGJEHHO-MRXNPFEDSA-N 379.241 4.481 0 40 GIAB Cc1ccc2cc(COC(=O)[C@H](C)NC(=O)c3ccccc3)c(Cl)nc2c1 14761894 USHGHZLZFHUUQR-AWEZNQCLSA-N 382.847 4.058 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 14852992 JLMAHYYKYZREML-UHFFFAOYSA-N 394.515 4.288 0 40 GIAB Cc1nc(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1-c1ccc(F)cc1 15191918 GMGJUARFLQZRCE-UHFFFAOYSA-N 387.827 4.230 0 40 GIAB COc1cc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(OC)cc1Cl 15474916 IZZCHPGQNVKDDO-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB Cc1cc(OCC(=O)N2CCCC[C@H]2CCN2CCCC2)cc(C)c1Cl 15831528 TUYWKLONJHOPIL-SFHVURJKSA-N 378.944 4.203 0 40 GIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCC[C@@H](C)C3)c(O)n2n1 16690059 RBVJPJMIIFVZRB-BDJLRTHQSA-N 392.475 4.158 0 40 GIAB CS(=O)(=O)N1CCCc2cc(-c3csc(-c4ccsc4)n3)ccc21 16941649 VCOYIZXHLMIKML-UHFFFAOYSA-N 376.528 4.251 0 40 GIAB COCCC(=O)N1CCC(c2noc3nc(C(C)C)cc(C(F)(F)F)c23)CC1 19452125 HYLUBFFDKGWYLG-UHFFFAOYSA-N 399.413 4.108 0 40 GIAB CCC(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(=O)NC2CC2)C1 19498644 OYDNYUBNDJZMFC-HSZRJFAPSA-N 396.556 4.255 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCC2)cc1OC 19560178 FYQCRGMKAWFBIM-NZQKXSOJSA-N 394.515 4.204 0 40 GIAB CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)ccc21 21708091 BUFBBVQRFOPAAL-UHFFFAOYSA-N 391.515 4.295 0 40 GIAB Cc1ccccc1CNC(=O)[C@@H](C)OC(=O)CCCc1c[nH]c2ccccc12 22575378 HEMPYLLXKHWHOO-QGZVFWFLSA-N 378.472 4.047 0 40 GIAB C[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(F)cc1 22622555 MIVIKPYLEAHJPO-JTQLQIEISA-N 386.648 4.498 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)C3(c4ccc(F)cc4)CC3)cc2)CC1 23057124 SFDHKVMNHUKZCS-UHFFFAOYSA-N 380.507 4.406 0 40 GIAB COc1ccc(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1OC 23396150 QXESDHIVRPDNNZ-UHFFFAOYSA-N 395.459 4.449 0 40 GIAB CCC(CC)Nc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@@H](C)C3 23844408 SJIPXLZUABRNHO-CQSZACIVSA-N 388.581 4.249 0 40 GIAB COc1ccc(-c2nc(CSc3nccn3Cc3ccccc3)no2)cc1 24046550 SHUCPWRWVFIJDG-UHFFFAOYSA-N 378.457 4.282 0 40 GIAB O[C@H](COc1ccc(Cl)cc1)CSc1nnc2sc3ccccc3n12 24094464 XVQFFGVGQDXQBA-GFCCVEGCSA-N 391.905 4.129 0 40 GIAB COc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 24613818 IPJMYROAHOCYRL-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccc(OC)cc1 24831802 KEFBGSYNTZJVPA-KNQAVFIVSA-N 395.503 4.117 0 40 GIAB Cc1cccc(Cn2cc(Br)c(NC(=O)c3cc(C)oc3C)n2)c1 27917418 FSKVMQBUBVDJPS-UHFFFAOYSA-N 388.265 4.464 0 40 GIAB COc1ccc(CCNCc2cccc(OCc3ccccn3)c2)cc1OC 30543471 LNNBVMREDHFEIX-UHFFFAOYSA-N 378.472 4.010 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1 32672033 CBNRGZCGVATWAO-UHFFFAOYSA-N 398.934 4.045 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Br)ccc1Cl 32722683 HRTFCIGCAWOYEW-UHFFFAOYSA-N 396.668 4.494 0 40 GIAB Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)n1 36357786 QQYGQMSYXWNRAB-ROUUACIJSA-N 377.469 4.001 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)c2ccccc2I)cc1 36623387 JKOFEOMCLWXHDB-GFCCVEGCSA-N 379.241 4.345 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)cc1 40073359 ACMXRIYOZRYASJ-QGZVFWFLSA-N 393.270 4.245 0 40 GIAB O=C(NCCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cc1 41097722 QCFAPPWHXDUDFI-UHFFFAOYSA-N 376.243 4.406 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NC[C@H](c1ccsc1)N(C)C 48255445 OLZIOKKVSZXRSY-GOSISDBHSA-N 388.537 4.075 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CNC[C@@H](c1ccco1)N1CCCC1 48354751 JTJDGMPCTMUFSP-NRFANRHFSA-N 382.483 4.148 0 40 GIAB CCOc1ccc2c(c1)CN(C(=O)CCc1ncc(-c3ccccc3)o1)CC2 58193016 DIHKNMFJXRIIHV-UHFFFAOYSA-N 376.456 4.258 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1C(F)(F)F 59503008 LMNCJJJMXDOZNS-KRWDZBQOSA-N 390.361 4.034 0 40 GIAB Cc1ccc(-c2nc(CC(=O)NC(C)(C)c3ccc4c(c3)OCCO4)cs2)o1 65474422 UIPZXWOWUBJSNK-UHFFFAOYSA-N 398.484 4.077 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(-c2noc(C(C)(C)C)n2)cc1 65882680 UXQBQXIBXJHGQE-VAWYXSNFSA-N 379.464 4.036 0 40 GIAB C[C@@H](O)CN(C)c1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 67905491 WVUYUOAWWGUBSY-CQSZACIVSA-N 376.485 4.237 0 40 GIAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc(Cl)nc1 70655563 PGSSWUYIOKQPJM-UHFFFAOYSA-N 392.893 4.077 0 40 GIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@H]3CCC[C@@H]3O)o2)cc1 72301337 NJTNKCUJMKEYDB-XLIONFOSSA-N 376.456 4.208 0 40 GIAB O=C(c1ccc(Cl)cc1NCc1noc(Cc2ccccc2)n1)N1CCCC1 72312458 FLKCQUJLTCALEA-UHFFFAOYSA-N 396.878 4.162 0 40 GIAB O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)[C@@H]1COc2ccccc21 79091983 RJKVBFUUNALPSV-LLVKDONJSA-N 380.347 4.310 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccc(-c2ccccc2)cn1 84016959 PJUDQOOVEPGGQC-UHFFFAOYSA-N 396.450 4.373 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CC1(n3cccc3)CCCCC1)CC2 85877832 JTLDOEALRGWDDS-UHFFFAOYSA-N 382.504 4.140 0 40 GIAB biogenic COC(=O)C[C@@H](c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C 95478205 GOLPJQPSMKAQMG-CYBMUJFWSA-N 380.437 4.080 0 40 GIAB CC(C)(C)OC(=O)N1CCO[C@H](c2ccc(Br)cc2Cl)C1 95643229 NNHIZVJTGUMGOW-ZDUSSCGKSA-N 376.678 4.411 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)c1ccc(C(C)C)cc1)C=C2 96115285 QGXUOSOEAJOYDQ-UHFFFAOYSA-N 379.456 4.066 0 40 GIAB biogenic CO[C@@H]1CCCN(c2ccc(NC(=O)c3sc(-n4cccc4)nc3C)cc2)C1 96122493 IBOSEDBRJZTJRH-GOSISDBHSA-N 396.516 4.110 0 40 GIAB O=C(c1ccc(Oc2cccc(F)c2)o1)N1CCN(c2ccccc2F)CC1 96183939 RPEGFHRAYFNEDH-UHFFFAOYSA-N 384.382 4.313 0 40 GIAB Cc1nc(C(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cs1 96358091 HRANUKYTIVHEOJ-UHFFFAOYSA-N 382.470 4.406 0 40 GIAB CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CC[C@@H](O)c2ccccc2)c1 97000963 MMUYRBQQTCXEPL-HXUWFJFHSA-N 398.503 4.206 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)c2c(C)cc(C)cc21 101474014 SQVAQLDAZFSKLL-JOCHJYFZSA-N 388.467 4.059 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 165721879 GMNYCIWMTTXAMT-IDPBPBMLSA-N 388.467 4.037 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)Nc3cccc(Br)c3)n2)c1 169890290 HYWZFBNVIFREND-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2ccccc2)no1 222974131 NXJBNHRJNGLYLL-GOSISDBHSA-N 379.460 4.169 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223094714 PQWCFVHNCSOJFL-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225128978 CNFHTDYLWBTSTB-PMACEKPBSA-N 396.531 4.014 0 40 GIAB Cc1cc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)ccc1F 225602887 OQTKYMSWFSHGOC-UHFFFAOYSA-N 391.892 4.138 0 40 GIAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225618666 QKQRDVLFHOXZBV-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc2c(c1)CCCC2 225631039 ABQXAQKRNOFUQU-UHFFFAOYSA-N 385.467 4.143 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCC(C)CC1 225720083 HQWPDZCPOGYBOJ-UHFFFAOYSA-N 376.541 4.331 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@H](N2CCc3ccccc3C2)C1 238892023 QRTSJJFFMXTVQL-KRWDZBQOSA-N 375.299 4.266 0 40 GIAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)OCCO5)OCC[C@@]31C2 257289665 PZRHYKDBLVOAAE-NCVSSENKSA-N 399.531 4.112 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4F)o3)C2)cn1 257332787 XYPVTFGYWNWUEG-SFHVURJKSA-N 379.435 4.128 0 40 GIAB COc1ccc(F)cc1S(=O)(=O)N[C@H](c1ccsc1)c1cccs1 390826491 MKJXFFFQWNBUMN-MRXNPFEDSA-N 383.491 4.025 0 40 GIAB CCCOc1cccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)c1 408572544 JSHXPJLGTOOWPB-UHFFFAOYSA-N 393.472 4.202 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)cc1C 408670101 IATJKFOFAGLGEU-IPHXSNPTSA-N 388.467 4.257 0 40 GIAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OC 408772989 ODYYPTPEBLSYFE-CNSVBDKNSA-N 384.501 4.256 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c(OC)c1 408805125 IMRICVVQQXCXOU-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB Cc1cc(C)c(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)c(C)c1 408956996 SCHQVFMBJNMIOC-DNVCBOLYSA-N 398.425 4.020 0 40 GIAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 409050803 ZZIPMORCOKHGPX-ZROIWOOFSA-N 379.268 4.303 0 40 GIAB CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(CC)cc1 409098166 NSZDRXMASWJKAQ-UHFFFAOYSA-N 381.501 4.076 0 40 GIAB CCC[C@H](C)NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 409349785 UTZDGQMSTVJBFZ-KRWDZBQOSA-N 388.533 4.033 0 40 GIAB C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1noc2c1COCC2 527612919 GMSWQMHMWWLVEQ-QGZVFWFLSA-N 376.456 4.021 0 40 GIAB Cc1ccccc1-c1cc(NC(=O)[C@H]2CC[C@H]2c2ccc(F)cc2)n(CCO)n1 528371395 DFWBOLKKDREULV-PMACEKPBSA-N 393.462 4.122 0 40 GIAB Cn1cc(C(=O)Nc2ccc3nc(C4CCCCC4)[nH]c3c2)c([C@@H]2CCOC2)n1 548013662 ZDPMFLSXKPVGAI-OAHLLOKOSA-N 393.491 4.100 0 40 GIAB O=C(O)[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1 575434103 KEBXOQGOJKMMAB-SFHVURJKSA-N 388.452 4.247 0 40 GIAB Cc1nn(CCNC(=O)c2ccc3ncsc3c2)c(C)c1-c1ccsc1 575615697 SUSWVRTYPZTKLD-UHFFFAOYSA-N 382.514 4.268 0 40 GIAB Cc1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccnn2C)cc1 585105839 SLWGMTXQVMQOQW-UHFFFAOYSA-N 387.483 4.104 0 40 GIAB O=C(c1oc2ccccc2c1CSc1cccs1)N1CC[C@@](F)(CO)C1 670166545 MPTVGOBAHYSMJI-IBGZPJMESA-N 391.489 4.333 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 705410 MFOYADFIHYMGRB-UHFFFAOYSA-N 377.783 4.360 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1 991318 QOGJJEWLQLHUMT-UHFFFAOYSA-N 387.435 4.216 0 40 GIAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(C)=O 1084812 WLBREEORQFTFLY-CXUHLZMHSA-N 385.803 4.009 0 40 GIAB CC(=O)O[C@@]1(c2ccccc2)COc2ccccc2O[C@@H]1C(=O)c1ccccc1 3121613 CFUQGASRIRRBQS-DNQXCXABSA-N 388.419 4.168 0 40 GIAB C[C@@H](Sc1nnc(N)s1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3221713 LJUDMNHRMVRTSP-SCSAIBSYSA-N 383.713 4.200 0 40 GIAB CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 3498953 QFZABDOMZWCBEP-ZDUSSCGKSA-N 378.929 4.112 0 40 GIAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(C)C)c(OC)c1 4254579 UZHNIGVEZOBVMW-UHFFFAOYSA-N 399.516 4.440 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4293157 RUDATBOHQWOJDD-QIGHDMSPSA-N 392.580 4.478 0 40 GIAB Cc1cc(C)cc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1 4374672 HPXKARXIKQVILR-UHFFFAOYSA-N 394.475 4.186 0 40 GIAB CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccs1 4516483 PLXDTDUEYLPSIM-UONOGXRCSA-N 398.557 4.485 0 40 GIAB CCCCn1c(SCC(=O)NC2CCCC2)nc2sc(C)c(C)c2c1=O 4524008 ARQQKWDBKXBYDZ-UHFFFAOYSA-N 393.578 4.026 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)N[C@@H](C)CCc3ccccc3)n2)cc1 5985192 QYTNOSKHHWCQMW-INIZCTEOSA-N 394.544 4.264 0 40 GIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C)c(C)c2)CC1 6026096 VCURSOKWERHURG-UHFFFAOYSA-N 399.922 4.268 0 40 GIAB O=C(O[C@@H]1CCOC1=O)c1oc2ccccc2c1CSCc1ccccc1 6252247 DTBOZQDNOPYFHB-GOSISDBHSA-N 382.437 4.339 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1ccccc1SCC(=O)N1CCCC1 6599973 XSZAVODYRWSJFL-UHFFFAOYSA-N 397.525 4.263 0 40 GIAB COc1ccc(OCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2)cc1 6976317 IBYPSISXZRNSNX-IBGZPJMESA-N 397.500 4.126 0 40 GIAB Cn1nc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c2ccccc2c1=O 7719214 AHOQRGZHQSRIQU-UHFFFAOYSA-N 393.462 4.048 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(NCc2ccccc2)nc2ccccc21 7989861 LZLSMEOHBAVPNZ-QZTJIDSGSA-N 376.504 4.438 0 40 GIAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)c1ccc2ccccc2c1 8703856 CAVWVNQNSAQESU-VWLOTQADSA-N 398.462 4.196 0 40 GIAB CC(C)(C)SCCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063686 BSFXXUAYWIEZSR-UHFFFAOYSA-N 386.964 4.339 0 40 GIAB Cc1cc2ccccc2n1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9322111 NBWYOHKOWACYQI-HXUWFJFHSA-N 390.483 4.475 0 40 GIAB O=C1Cc2cc(-c3csc(NC(=O)c4cc5c(s4)CCCC5)n3)ccc2N1 9385630 VQNDVULNEJMGBP-UHFFFAOYSA-N 395.509 4.497 0 40 GIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1cccc(-c2nn[nH]n2)c1 9448082 FQKZMBUDJDYNSP-UHFFFAOYSA-N 393.834 4.052 0 40 GIAB Cc1nc2cccc(C)n2c(=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1 9617168 WLDHWDXNDNBKED-UHFFFAOYSA-N 383.451 4.160 0 40 GIAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(C)cc3)n2)cc1 9625333 QEQPYPFJCSAKEC-UHFFFAOYSA-N 396.472 4.285 0 40 GIAB Cc1ccc(Nc2nc(C(=O)N(CCO)Cc3ccccc3)cs2)cc1C 9763771 OOWFJLZRTMBDOF-UHFFFAOYSA-N 381.501 4.138 0 40 GIAB Cc1cc(C(=O)N(C)Cc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10314269 ATVQWLUGVYMABJ-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10629155 NFFNJJSJWXNDKK-OAHLLOKOSA-N 396.299 4.396 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3cccc(NC(=O)c4ccco4)c3)cnc21 11201661 FAJRZLSXNLZUTD-UHFFFAOYSA-N 389.415 4.110 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc(OC(C)C)cc1 11913720 IDBMLBXBZDVORV-QGZVFWFLSA-N 399.422 4.459 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CCC3CCCC3)CC1)N2 12181510 IXCWRMSEIJQTQL-ZWKOTPCHSA-N 394.510 4.391 0 40 GIAB COc1cccc2c1O[C@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@@H]21 12196202 MDWXDCLCEPLVHX-SIKLNZKXSA-N 375.403 4.472 0 40 GIAB CC1CCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)CC1 12291314 JSLHANLLQDHECK-HSZRJFAPSA-N 396.506 4.184 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(-n2cncn2)cc1 12984851 WJYNDUXDECLVMI-AWEZNQCLSA-N 376.391 4.157 0 40 GIAB COc1cc(OC)c(NC(=O)CCc2c(C)nc(SC)nc2C)cc1Cl 13001846 ITQAADKZHDTSMD-UHFFFAOYSA-N 395.912 4.057 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)Nc1ccc2c(c1)OCO2 13537461 UYBOZZLHJGJFQE-UHFFFAOYSA-N 378.413 4.436 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)C1 13656308 FKRUYUJUNLFHGS-IRXDYDNUSA-N 391.467 4.343 0 40 GIAB biogenic CCOc1cc(/C=C2\N=C(c3cccc(OC(F)F)c3)OC2=O)ccc1OC 14241101 SZRJGUGPCLWDKC-DHDCSXOGSA-N 389.354 4.040 0 40 GIAB CCCCc1ccc2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 14379501 VYYYFMIZKNZBKA-UHFFFAOYSA-N 388.514 4.295 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)N[C@@H]1CCSc2ccc(F)cc21 15200151 AZWZRACJDHPXOJ-CQSZACIVSA-N 389.477 4.223 0 40 GIAB COc1ccc([C@@]2(C(=O)Nc3ccccc3F)CC(=O)N2c2ccccc2)cc1 15413566 PMFNYMCXWCZWHS-HSZRJFAPSA-N 390.414 4.105 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc3ccccc23)c(C)c1 16267541 BCMAUBCWRDFBAW-UHFFFAOYSA-N 396.512 4.024 0 40 GIAB CCc1nc2sc([C@H](c3ccccc3F)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 16690106 IWODIQLULLNPOR-XNJGSVPQSA-N 388.512 4.265 0 40 GIAB CCc1ccc2nc(Nc3nc(-c4ccc(OC)cc4)cc(=O)[nH]3)nc(C)c2c1 16956801 LCAXQTLUSDCTJY-UHFFFAOYSA-N 387.443 4.003 0 40 GIAB COC(=O)c1sc2cc(NC(=S)N[C@@H](C)[C@@H]3CCCO3)ccc2c1Cl 17081630 ZRBLJKVNYNTZSF-CABZTGNLSA-N 398.937 4.195 0 40 GIAB COc1ccc(-c2cc([C@H]3CCCCCN3C(=O)c3cc(C)no3)on2)cc1 19119922 YOJXCQUIWAYMER-GOSISDBHSA-N 381.432 4.404 0 40 GIAB COc1ccc(OC)c2[nH]c(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc12 19552906 NTDACMFOOGYTRS-QGZVFWFLSA-N 390.443 4.039 0 40 GIAB CN(C)c1cc([C@@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2ccncc2)n1 19584584 SRODBANAAFVVCH-LJQANCHMSA-N 391.494 4.123 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1CCN2Cc1c(C)nn(-c2ccccc2C)c1C 19712059 IYOACRFNALGBSZ-RPWUZVMVSA-N 394.563 4.163 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20044195 VCNCXSCXUKELCW-MRXNPFEDSA-N 392.421 4.130 0 40 GIAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 20049881 XAGBRFZIJRUOGE-QHCPKHFHSA-N 396.531 4.045 0 40 GIAB O[C@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 20218829 LHYOMQJJVQWXBT-GOSISDBHSA-N 384.829 4.214 0 40 GIAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1 22226045 VLFWVFKXCUJNRU-CQSZACIVSA-N 395.484 4.244 0 40 GIAB CCN(CC)C(=S)SCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 23005873 KANVBDZLCIIDLU-UHFFFAOYSA-N 388.562 4.048 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1 23267976 AWKWVEYFDJBTHE-OAHLLOKOSA-N 388.533 4.247 0 40 GIAB NC(=O)Nc1cccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)c1 24385298 WOZOSGFEWIUFDS-INIZCTEOSA-N 380.473 4.154 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)Cc3noc4ccccc34)cc2)cs1 24968788 KRIKFTSPKCHCBT-UHFFFAOYSA-N 377.469 4.161 0 40 GIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)N2Cc3ccccc3C2=N)cc1 26507214 KWBHSTYBIYNUDM-JOCHJYFZSA-N 386.451 4.469 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1 30943306 WDBAPNMCEWDVTE-NRFANRHFSA-N 394.515 4.494 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1sc(C)nc1-c1ccccc1)CC2 31036286 MRYYJIAFQVSBOF-UHFFFAOYSA-N 394.496 4.334 0 40 GIAB CC[C@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@H]1N1CCCC1)OCO3 31860822 UWMPNVWZHCIJMI-BKAZIGDYSA-N 397.471 4.102 0 40 GIAB CC(=O)Nc1ccc(CC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)cc1 32817111 MLXIVVBXZANVEL-UHFFFAOYSA-N 397.475 4.321 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccccc2O)[C@@H]1c1ccc(OC)cc1 32904345 LEEZSNRKJBHVDS-AVRDEDQJSA-N 396.487 4.119 0 40 GIAB CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(OC)cc1 33317658 UELYQJDTNQPLIQ-NRFANRHFSA-N 393.487 4.197 0 40 GIAB O=C1O[C@@H](C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)Cc2ccccc21 36395791 WXWIQOCPGISDTM-DHIUTWEWSA-N 397.430 4.420 0 40 GIAB CCNC(=O)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 38488551 YRSXMCMNKKZPHR-UHFFFAOYSA-N 392.503 4.057 0 40 GIAB CC(C)C(=O)Nc1ccc(CNC(=O)CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 40047066 LMAITYBWRTXYKQ-JRGCBEDISA-N 388.552 4.375 0 40 GIAB COc1ccc(OCc2noc(CN(Cc3ccccc3)[C@H](C)C3CC3)n2)cc1 40120229 IHUZLCITWFGBSM-QGZVFWFLSA-N 393.487 4.458 0 40 GIAB CN(C)C(=O)Cc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 45961392 XQKAQAYSLGAAQY-UHFFFAOYSA-N 386.495 4.355 0 40 GIAB CCCC[C@H](c1nnnn1C(C)(C)CC)N1CCN(c2ccccc2F)CC1 57669927 CKRACWACEKFQES-LJQANCHMSA-N 388.535 4.011 0 40 GIAB CN(c1ccccc1Oc1ccccc1)S(=O)(=O)c1c[nH]c2ncccc12 65528602 PJMINEUFLRAIFQ-UHFFFAOYSA-N 379.441 4.180 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)NCc1ccc(-n2ccnc2)cc1 84402957 QDBUMBLWKHLSQP-SOFGYWHQSA-N 388.290 4.026 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@@H]1CNCc1ccccc1Br 89212747 SOGCAFQIADRZAQ-OAHLLOKOSA-N 383.330 4.328 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(Br)cc3)CCOC[C@H]12 91302700 NSAGYDBVHHRDGG-MAUKXSAKSA-N 382.298 4.117 0 40 GIAB in-vitro O=C(O)c1ccc([C@@H]2SCC(O)=Nc3c2cnn3Cc2ccccc2)cc1 95474641 FNMWCJRRCQYIBV-SFHVURJKSA-N 379.441 4.054 0 40 GIAB COc1ccc(CN(C)C(=O)C(=O)Nc2ccc(SC(C)(C)C)cc2)cc1 95963746 PGBOLPQEFDQVJM-UHFFFAOYSA-N 386.517 4.183 0 40 GIAB CCOc1ccccc1C(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1 96096582 IGVSUKJATJMTHQ-UHFFFAOYSA-N 383.473 4.217 0 40 GIAB Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)Nc1cccc(O)c1 96266343 BABKKPDCSODKMM-UHFFFAOYSA-N 385.427 4.184 0 40 GIAB Cc1cc(C)cc(OC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c1 100839583 JOTJAMWLKUURAH-IFZYUDKTSA-N 391.467 4.448 0 40 GIAB O=C(c1ccc2c(c1)OCO2)N1CCS[C@H](c2cc(F)ccc2F)CC1 219314538 SDSMAYVIBZRFPB-SFHVURJKSA-N 377.412 4.014 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219329153 NPKHOPFFZVDUDG-SFHVURJKSA-N 383.423 4.000 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219329200 KEOIGGWGOUKPTD-SFHVURJKSA-N 383.423 4.000 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 222845587 UOIVNQVCICJKKV-LLVKDONJSA-N 382.243 4.494 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccccc1C(C)(C)C 223700291 LZAZOLCCYHXRJU-HXUWFJFHSA-N 385.504 4.345 0 40 GIAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCCC1 224029300 KZHUDYKKOXWGCU-UHFFFAOYSA-N 392.908 4.157 0 40 GIAB CCC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224063102 MIOZBXIGRCNOQF-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1 224979042 VSCGCYAIBFZAOO-FQEVSTJZSA-N 392.543 4.138 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSc2ccc(Cl)cc2)c(C)c1 225005003 DKAMMSRVZMUILO-UHFFFAOYSA-N 385.938 4.036 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225238278 OLBHHCXEONBNQA-RTBURBONSA-N 398.522 4.317 0 40 GIAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4ccccc4c3)s2)cc1 225532145 ZCGLNYUTPZYDGC-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225714517 WJBJGBUHIRWFKT-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCOCC)nc2C)CCCCCC1 225910218 RTTUXSIPQPSHKY-UHFFFAOYSA-N 378.513 4.263 0 40 GIAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(OC)c3)c2)cs1 226092495 PHIDNEDLFCSSQF-UHFFFAOYSA-N 399.472 4.130 0 40 GIAB Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc2sc(NN)nc12 226313055 CFGWLNXGADMVKF-UHFFFAOYSA-N 384.505 4.205 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cc(C)ccc2-c2ccc(C(=O)O)o2)c1 226355031 DSZHHFRPDYBSQB-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1 408543393 DCBJZHIHHYAUHX-UHFFFAOYSA-N 387.979 4.274 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)N[C@@H](C)c3ccccc3)C(=O)[C@H]2C1 408680359 HQPZKVTWXIPYIH-QRFRQXIXSA-N 388.467 4.023 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C)ccc3C)C(=O)[C@@H]2C1 408680987 ISKMFEZFCGQTTD-PKOBYXMFSA-N 388.467 4.401 0 40 GIAB Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCC(C)CC3)cc2)cc1 409241687 SXTUEWLABGTXBK-UHFFFAOYSA-N 382.529 4.420 0 40 GIAB CC(C)(C)[C@@H](NC(=O)c1ccc(C2CCCC2)cc1)c1nc(-c2nc[nH]n2)no1 570133680 NAGXMQYVSCJHIB-INIZCTEOSA-N 394.479 4.030 0 40 GIAB Cc1nc(NC(=O)C2(c3ccc(Br)cc3)CC2)nc2c1CCCC2 650093092 GJODUELMZLUWJH-UHFFFAOYSA-N 386.293 4.097 0 40 GIAB COc1ccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c(OC)c1 1501039880 FEPMRFPDCYYRAI-UHFFFAOYSA-N 398.513 4.303 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CCC[C@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615121172 MZVMJSALXVPTGH-QHCPKHFHSA-N 399.510 4.413 0 40 GIAB CCc1nccn1CCC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615152699 BXHQUBGBAGMRDB-HSZRJFAPSA-N 398.526 4.025 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3F)cc2)c1 631080 KRHSIUIFKZWTGT-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1224481 DBJSMXOSGGMJQJ-UHFFFAOYSA-N 397.519 4.181 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 1368233 WIFXJVCIBGDMRC-UHFFFAOYSA-N 387.530 4.203 0 40 GIAB Cc1ccc(NCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1C 1434848 BKAUIPUMNPAYSZ-NVMNQCDNSA-N 382.441 4.138 0 40 GIAB CCOC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCC2 1927553 NIEZSKGABXHYQN-UHFFFAOYSA-N 375.515 4.453 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)s2)c1 3292627 WAXQJOMBXLJFDO-UKRRQHHQSA-N 376.551 4.377 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CC[C@H](C)C2 4326488 ZLJXIPIVDYEHIB-JTQLQIEISA-N 385.514 4.095 0 40 GIAB O=C(O)c1cc(NCc2cccc(Cl)c2Cl)ccc1N1CCOCC1 4705132 ISZHOBFBOANDDT-UHFFFAOYSA-N 381.259 4.140 0 40 GIAB Cc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 4854067 ZXVQVWOTFMSMTM-HXUWFJFHSA-N 386.904 4.244 0 40 GIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=O)Nc2ccc(F)cc2)c1 5256325 NTBAOEWRNUCMPC-NRFANRHFSA-N 395.434 4.282 0 40 GIAB O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 5516891 PXFAUOHCHVVQMS-UHFFFAOYSA-N 381.741 4.320 0 40 GIAB CCOc1ccc(C(=O)CSc2nnc3c(n2)Nc2ccccc2S3)cc1 5688981 LEKQHRLCYMVCEZ-UHFFFAOYSA-N 396.497 4.454 0 40 GIAB CCCc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1 6077798 BBSOKETYHOXNPV-UHFFFAOYSA-N 381.501 4.418 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 6148487 ACZWEEOIWFPWRO-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB COc1ccccc1OCc1ccc(C(=O)Oc2cccc(NC(C)=O)c2)cc1 6158839 CIMADQRIFLQSGU-UHFFFAOYSA-N 391.423 4.452 0 40 GIAB O=C1C[C@@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n2ncnc2N1 6225055 WBUSVTMDUOJRET-INIZCTEOSA-N 389.242 4.096 0 40 GIAB Cc1ccc2c(COc3ncnc4c3cnn4-c3ccccc3)cc(=O)oc2c1C 6933191 XRWIHJPNSOXPAN-UHFFFAOYSA-N 398.422 4.118 0 40 GIAB Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(Cl)c1 7015083 AVQRCCWFAONTPZ-UHFFFAOYSA-N 388.254 4.408 0 40 GIAB O=C(Cc1cccc2ccccc12)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1 7099037 IOTPTSZHQGLRDI-PCLIKHOPSA-N 397.434 4.022 0 40 GIAB CCN(CC)C(=O)[C@H](OC(=O)c1oc2ccccc2c1COC)c1ccccc1 7184213 HYVOSQUDGKNNEX-HXUWFJFHSA-N 395.455 4.346 0 40 GIAB NC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1 8122368 SUUBNGJUZFUXEV-UHFFFAOYSA-N 383.407 4.360 0 40 GIAB CN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(-c2ccc(Cl)cc2)o1 8310755 YRNGOSAGRORIAE-UHFFFAOYSA-N 398.846 4.399 0 40 GIAB C[C@@H]1C[C@@H](Sc2nnc(-c3ccccc3F)n2CCc2ccccc2)C(=O)O1 8323884 ZUQJKFLZLOEEMW-RDTXWAMCSA-N 397.475 4.123 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(Cl)cc1Cl 8349327 OWJJTQHEOWRCGU-ZDUSSCGKSA-N 389.286 4.336 0 40 GIAB Nc1nc(COC(=O)c2c(F)cccc2F)nc2sc3c(c12)CCCCC3 8720603 DHBCJQPECRJAAL-UHFFFAOYSA-N 389.427 4.178 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)N[C@@H](c1ccc(F)cc1)c1cccs1 8777023 UDRKYTQIQIFRIQ-FQEVSTJZSA-N 396.443 4.091 0 40 GIAB CC[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1ccc(OC)cc1 8935340 UIFJUGOJWBILKR-JOCHJYFZSA-N 394.515 4.123 0 40 GIAB O=C(NCCSCc1ccco1)C1CCN(Cc2ccc(Cl)cc2)CC1 9063402 QFDRYQRWDNTWOE-UHFFFAOYSA-N 392.952 4.195 0 40 GIAB Cc1nc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[nH]c(=O)c1C 9317175 GQCHJZUJMJFSJA-UHFFFAOYSA-N 377.835 4.394 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 9578081 NINVBZOCJZSRAH-IENJSVCTSA-N 380.517 4.414 0 40 GIAB COc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCCC3)n2)cc1 10213576 HOJPIOHYSPLKFB-UHFFFAOYSA-N 376.464 4.276 0 40 GIAB CN(C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)c1ccccc1 10365988 ZAGAVPKYNNDSKC-UHFFFAOYSA-N 378.432 4.412 0 40 GIAB CCCCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1 12521147 UUCMEEBYJYHGII-UHFFFAOYSA-N 392.496 4.197 0 40 GIAB CSc1nc(C)c(CCC(=O)NCc2cccc(C(F)(F)F)c2)c(C)n1 12772005 UNTQOQOCKWLFHY-UHFFFAOYSA-N 383.439 4.083 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Br)o1 12805327 XOMJECBOXYTADU-UHFFFAOYSA-N 396.291 4.438 0 40 GIAB COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c1 12915936 YETYEUJOALWEON-BLLLJJGKSA-N 382.298 4.261 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2cccc(Cl)c2)cc1OCC 13669745 DMYULOJYMKAWPC-AWEZNQCLSA-N 397.924 4.318 0 40 GIAB Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1CCCC2 14152336 AOJZLYOAQNSUCI-UHFFFAOYSA-N 381.423 4.413 0 40 GIAB COc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(OC)cc1Cl 15970119 XYHOVPWPTMPMRK-SECBINFHSA-N 392.864 4.042 0 40 GIAB O=C(CCc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NC1CCCC1 16849191 YCRIVEIREYCSTO-UHFFFAOYSA-N 392.912 4.432 0 40 GIAB Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3c(F)cccc3F)CC2)n1 19286901 WCCFBDAAYRVCJJ-UHFFFAOYSA-N 394.425 4.145 0 40 GIAB CCOCc1cc(CN2CCC[C@@H](c3cc4cccnc4[nH]3)C2)ccc1OC 19531144 BARGWAOPVOYORK-LJQANCHMSA-N 379.504 4.488 0 40 GIAB COc1ccc2cnc(C3CCN(C(=O)c4cc(C5CC5)n[nH]4)CC3)cc2c1C 19582695 UYOBGHUEFLCQCF-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 20218810 PAWQPFAQROYTGO-GOSISDBHSA-N 384.829 4.214 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)c(Cl)c1 20482721 VIXWVCVSZIHXOS-GOSISDBHSA-N 391.851 4.321 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@]21C(=O)Nc2ccc(Cl)cc21 20745398 KTGMXQZQRUGDDA-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB Cc1nc(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)n(C[C@@H]2CCCO2)c1C 22091800 BADQVYMDEDAZPZ-YJLNNSPDSA-N 399.560 4.137 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)N1CCCN(Cc2ccccc2)CC1 22610896 SZHBPHBODITBIX-UHFFFAOYSA-N 375.516 4.225 0 40 GIAB Cc1cccc([C@H](CC(=O)Nc2ccccc2N2CCCCCC2)NC(N)=O)c1 24473890 RGHFZFFHVHJCCO-FQEVSTJZSA-N 394.519 4.114 0 40 GIAB Cc1ccccc1C(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1 27663512 XTQQNNZANYUIMF-FQEVSTJZSA-N 399.556 4.122 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ncc(Br)s3)cc2)n1 27970490 RWAFCRQFOBOBHO-UHFFFAOYSA-N 391.294 4.020 0 40 GIAB COc1ccc(-c2nc(CS[C@@H](C)C(=O)Nc3cc(C)on3)cs2)cc1 31413646 ZMKOPYSTCGTIRW-LBPRGKRZSA-N 389.502 4.376 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(COc2ccccc2)cc1)c1cccc(F)c1 32245990 JBSSTANGTKRUAC-HSZRJFAPSA-N 392.474 4.437 0 40 GIAB Cc1ccc(C(=O)CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)s1 32526094 GPELOMDIFXNRIW-UHFFFAOYSA-N 395.528 4.481 0 40 GIAB COc1ccc(/C=C(/SCC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1 32594772 DCUCBDVTJFIFCI-MHWRWJLKSA-N 377.849 4.146 0 40 GIAB O=C(c1cccc(I)c1)N1CCC[C@H]1c1ccsc1 32931111 UUYVXBSQSKPXQJ-AWEZNQCLSA-N 383.254 4.330 0 40 GIAB CN1CC(=O)N(c2cccc(NC(=O)c3cc4c(s3)CCCCCC4)c2)C1=O 32935207 VBOYXACKNLKYPF-UHFFFAOYSA-N 397.500 4.058 0 40 GIAB COc1ccccc1N[C@@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1 35314904 OLSGPLXLKUHNKK-JOCHJYFZSA-N 375.472 4.455 0 40 GIAB Cc1ccc(CC(=O)Nc2nnc(-c3cccc(Br)c3)o2)cc1C 36681336 NVMCJXYTVIKWKQ-UHFFFAOYSA-N 386.249 4.297 0 40 GIAB O=C(NCCCc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 39748670 XAWGKSICJUPQKP-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB CCN(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc2ccccc2c1 39986755 GORXNOSTXXFVPL-UHFFFAOYSA-N 396.512 4.106 0 40 GIAB CC[C@@](C)(CNC(=O)Nc1ccc(SC2CCCC2)cc1)N1CCOCC1 40105008 DEMPLNRYRONKPT-NRFANRHFSA-N 391.581 4.344 0 40 GIAB O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cc2ccccc2oc1=O 40107062 YVGZMZCWANHDDN-UHFFFAOYSA-N 376.343 4.372 0 40 GIAB O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(O)c(Br)c1 41078054 VEYZSJMTTKZDGI-MDWZMJQESA-N 378.609 4.153 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)cc1C 44836608 NGBBTZNZQZHWNS-UHFFFAOYSA-N 387.233 4.473 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccoc2)c2cccs2)cc1 48270685 TXAOTVQEFINKMP-YWZLYKJASA-N 396.512 4.318 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCC[C@H]3c3ccsc3)c2)n1 48286859 VJGWSLHSHJUTSB-SFHVURJKSA-N 394.500 4.430 0 40 GIAB CCN(C)Cc1cccc(CNc2ncnc3c(Br)cccc23)c1 48344089 HIYWCASOGHLINE-UHFFFAOYSA-N 385.309 4.456 0 40 GIAB Cc1oc(-c2cccs2)nc1C(=O)Nc1cccc(CN2CCCCC2=O)c1 50473946 UXKJKCAZRHZMJB-UHFFFAOYSA-N 395.484 4.476 0 40 GIAB Cc1c(C(=O)NCc2ccc(Oc3ccc(F)cc3)nc2)[nH]c2c1C(=O)CCC2 53995683 SXBWXFOQJXPDAK-UHFFFAOYSA-N 393.418 4.099 0 40 GIAB CCCN(C(=O)c1sc(-c2ncccn2)nc1C)[C@H]1CCc2ccccc2C1 56352321 MRSGWHKXDMKVET-SFHVURJKSA-N 392.528 4.318 0 40 GIAB CCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)[C@H](C)OCC(F)(F)F 58162025 CQMWUGJNDKSJND-ZDUSSCGKSA-N 395.377 4.436 0 40 GIAB CCOc1ccc(C(=O)N[C@H]2CCN([C@@H](C)c3ccccc3)C2)cc1OCC 58179465 OYVAROHDNMCWHT-PXNSSMCTSA-N 382.504 4.049 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1C 59233170 NDSVBQXBSHSBDP-UHFFFAOYSA-N 380.488 4.337 0 40 GIAB COC(=O)c1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)c1 67296272 HUUXPOPHORJUOF-LVWGJNHUSA-N 399.406 4.099 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)c1nn2c(CN3CCCCC3)nnc2s1 71260530 DTQCUZJAXKUJMX-UHFFFAOYSA-N 391.928 4.139 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1Cc1ccccc1)c1ccc(C)cc1 72280396 XTQKJRXFTYFYSF-PKTZIBPZSA-N 378.516 4.186 0 40 GIAB COc1ccc2nc(NC(=O)N3CCC([C@@H](O)c4ccccc4)CC3)sc2c1 72280554 OBLJKIXOXJALSU-IBGZPJMESA-N 397.500 4.282 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3nc(N)ncc3-c3ccc(F)cc3)C2)cc1 72345903 TZRIAGSSDBEOEM-GOSISDBHSA-N 392.478 4.253 0 40 GIAB Clc1ccccc1OCCc1cc([C@H]2CCN(Cc3ccccn3)C2)n[nH]1 72378130 XKTBJQHJCVJQJB-INIZCTEOSA-N 382.895 4.069 0 40 GIAB CCc1nccn1-c1cccc([C@@H]2CCCN(C(=O)CCc3ccccc3)C2)n1 72378961 JKZRBKZAEHGONY-HXUWFJFHSA-N 388.515 4.169 0 40 GIAB C[C@H](CC(=O)N1CC[C@@H](OCc2ccccn2)C1)c1ccccc1C(F)(F)F 79110138 OQJXXLJKRYUCAV-NVXWUHKLSA-N 392.421 4.412 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Oc3cccc(C(F)(F)F)c3)c12 84066686 IKHKVMXHTSSYKZ-UHFFFAOYSA-N 375.350 4.392 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(ccn3C(C)C)c1)CC2 85879736 XAYHLOZXDIAIRI-UHFFFAOYSA-N 378.472 4.438 0 40 GIAB biogenic O=C(CCSc1ccccc1)N1CCC(Oc2cnc3ccccc3n2)CC1 90678590 XOGXXNAHLYEAGD-UHFFFAOYSA-N 393.512 4.182 0 40 GIAB Cc1c(-c2ccccc2)nc(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)[nH]c1=O 95941634 RBWSMJWWBWYJGQ-HOTGVXAUSA-N 393.512 4.103 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cccc(Oc3ccccn3)c2)cc1OC 96382599 GKMJNSUMYOVWPQ-ZRDIBKRKSA-N 390.439 4.221 0 40 GIAB CC[C@H](C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 97592566 DHQWCJILSSWJSQ-AWEZNQCLSA-N 392.484 4.385 0 40 GIAB CCc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1 103718673 NJJUTZRWADPXKZ-CQSZACIVSA-N 376.378 4.259 0 40 GIAB COC(=O)/C=C(\C)Nc1ccc(Cc2ccc(N/C(C)=C/C(=O)OC)cc2)cc1 104085734 UDAXHNNGKMYRBK-DISAMGIASA-N 394.471 4.255 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 223741247 RPJCGUCPLNOTCF-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223996675 YEMJKQZSJIWBIY-CQSZACIVSA-N 392.546 4.128 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1 224681980 SINDUGBJRVNKNK-IBGZPJMESA-N 380.532 4.319 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224819620 NPGNMBLOPQAFJF-SFHVURJKSA-N 396.506 4.234 0 40 GIAB O=C(NCCCc1ccccc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581620 QVZPGKPVORPMCT-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB CCO[C@](C)(C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1)C1CC1 225723701 DQENGGJDUZDQRN-PNCHPQGNSA-N 388.552 4.187 0 40 GIAB COc1ccc(CCC(=O)NCc2cccnc2-c2cccs2)c(OC)c1 225760263 KKEYJZNACLHGTE-UHFFFAOYSA-N 382.485 4.076 0 40 GIAB CCOc1cc(NC(=O)c2ccc(Br)cc2)cc2sc(N)nc12 226310000 OQNURSHPNKCRIU-UHFFFAOYSA-N 392.278 4.292 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)c(C)c1 244998651 KOADCTCTCSUQQK-UHFFFAOYSA-N 383.492 4.046 0 40 GIAB O=C(/C=C/c1ccccc1Cl)NCC1CCN(C2CCSCC2)CC1 252570633 XAHYBIGYCZGZBF-AATRIKPKSA-N 378.969 4.077 0 40 GIAB CC(=O)OCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 257349074 LGXCVDCRXUSHST-SSPAMQFQSA-N 390.520 4.073 0 40 GIAB CCOc1cc2c(cc1[C@@H]1[C@@H](c3ccccn3)N=C3SC[C@H](CC)N31)OCO2 260766048 IURPESXPDIBJPM-CJMONDIMSA-N 397.500 4.188 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 263588947 AJQRAPNIKHYNJX-QCIGYXBISA-N 390.564 4.398 0 40 GIAB O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1cc2ccccc2o1 303020840 LQDMPIDCWOQEHL-UHFFFAOYSA-N 397.906 4.028 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)ccc1OC 408585043 BAHJWGNYSGERIH-UHFFFAOYSA-N 398.868 4.026 0 40 GIAB O=C(COc1cccc(CNc2cccc(C(=O)O)c2)c1)Nc1ccccc1 408613424 UDAJFABINUNILX-UHFFFAOYSA-N 376.412 4.014 0 40 GIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 408624702 VTTILZLYDRLFBD-UHFFFAOYSA-N 398.919 4.398 0 40 GIAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(Cl)ccc2O)S1 408801131 UBYPJQWSZXJNAL-UHFFFAOYSA-N 396.275 4.471 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)Nc1cccc(Cl)c1 409168579 MZWBWZBHHNJKNC-OVCLIPMQSA-N 390.823 4.154 0 40 GIAB O=C(NCc1cccc2ccccc12)N1CC[C@H](Oc2ccncc2Cl)C1 575611396 WZBGCNTWSJCERD-KRWDZBQOSA-N 381.863 4.251 0 40 GIAB CO[C@@H](C(=O)N[C@@H](C)c1ccc(Oc2cccnc2)cc1)c1ccc(O)cc1 576139963 VQRPXZMZLKAPFZ-YCRPNKLZSA-N 378.428 4.144 0 40 GIAB C[C@H]1c2ccccc2C[C@H]1NC(=O)NCc1cccc(OCc2ccccn2)c1 660346671 BGLNFRSDMYTRAV-GAJHUEQPSA-N 387.483 4.188 0 40 GIAB C[C@H](NC(=O)N[C@@H]1CCCCc2cc(Br)ccc21)c1ccn(C)n1 661315890 UCGOAUCQDQCEKZ-YVEFUNNKSA-N 391.313 4.011 0 40 GIAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1 1848357095 MHJUTIBDVJYASB-SVFBPWRDSA-N 391.870 4.329 0 40 GIAB COc1ccc(OC)c(-c2csc(N(C)C(=O)COc3ccc(C)cc3)n2)c1 880989 YBPSKMLJLBYEIG-UHFFFAOYSA-N 398.484 4.178 0 40 GIAB O=C(Oc1ccccc1Cl)c1cc2cc(Br)ccc2oc1=O 944961 VNSCULIWCSROPS-UHFFFAOYSA-N 379.593 4.428 0 40 GIAB Cc1cccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccoc2C)c1 1361192 HHUANHOQVASBDX-UHFFFAOYSA-N 396.516 4.295 0 40 GIAB CCCc1nc2sc3c(NCCOC)nc(SC)nc3c2c2c1CCC2 2421341 OLWRIIHPJZECMF-UHFFFAOYSA-N 388.562 4.461 0 40 GIAB CCc1cccc2c(C(=O)[C@H](OC(=O)C3=COCCO3)c3ccccc3)c[nH]c12 3545486 MFRXCWKZLFMVJG-JOCHJYFZSA-N 391.423 4.086 0 40 GIAB CCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccccc1-2 3640795 KHQLRLGAVFUILY-FQEVSTJZSA-N 392.484 4.403 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)c(OC)c1 4120612 VLNSTOFOJZGMKL-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2 4303109 LHAJXRZJZDTTCW-UHFFFAOYSA-N 385.514 4.278 0 40 GIAB O=c1c2c(nc(SCc3ccccc3)n1CCc1ccccc1)CCS2 4358786 HLAUOVCSVWJCIU-UHFFFAOYSA-N 380.538 4.427 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1ccccc1F)C1CCCCC1 4384990 OYIRNDRETRHEIH-UHFFFAOYSA-N 379.479 4.463 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@@H](C)C(=O)NCCCOC(=O)[C@H](CC)CCCC 4429842 PIVXTLFIOLOFOJ-OTWHNJEPSA-N 399.572 4.400 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)cc1 4496579 FLSXTFYMJOGGRJ-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB Cc1ccccc1N[C@H]1SC(=O)N(Cc2ccc(Br)cc2)C1=O 4748392 CPFYMVOSLMJSRD-HNNXBMFYSA-N 391.290 4.391 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccc(OC)cc1 4815116 FHFNDUOKKMPZGL-PMACEKPBSA-N 376.460 4.154 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1c1nncs1 5150461 CLOSKCBITZTBHG-HNNXBMFYSA-N 395.827 4.048 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)NC(c2ccccc2)c2ccccc2)c1 5462131 LMIMBFZNWXUZOT-UHFFFAOYSA-N 399.899 4.263 0 40 GIAB CCCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(C)n2)ccc1Cl 6779003 VIFJUENPHHIMTM-UHFFFAOYSA-N 393.896 4.044 0 40 GIAB O=C(COc1ccc(NC(=O)c2ccccc2)cc1)NCCC1=CCCCC1 7166410 RYYKYSVOMVPCOO-UHFFFAOYSA-N 378.472 4.324 0 40 GIAB CCc1ccc(-c2noc(CSc3nnnn3-c3ccc(Cl)cc3)n2)cc1 7585500 MIXSIUWPVZWZNB-UHFFFAOYSA-N 398.879 4.220 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCc2ccc(C(=O)O)cc2)o1 7605218 JPEXRLHAWXKCEY-UHFFFAOYSA-N 376.821 4.389 0 40 GIAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1F)c1ccccc1 7650803 DBPZEKVOUJXRLM-CQSZACIVSA-N 394.240 4.264 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)COc3ccc(Cl)cc3Cl)n2)c1 7721140 ZTGWCKRMXBWUBL-UHFFFAOYSA-N 392.242 4.047 0 40 GIAB Cc1cc(NC(=O)COC(=O)c2ccccc2F)c(C)cc1Br 7939749 COXGRDNOFXEIJJ-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CNc1ccccc1C(=O)NCc1ccccc1 7977872 MPUNASTUSCIWQO-SFHVURJKSA-N 399.494 4.006 0 40 GIAB Fc1ccc(CNc2nnc(Sc3ncnc4sccc34)s2)cc1 8325346 ROTAYPDIPAMWOS-UHFFFAOYSA-N 375.479 4.445 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1 8345377 ZSCFMQXDNPPECM-HXUWFJFHSA-N 393.464 4.072 0 40 GIAB Cc1c(C(=O)CSc2nnnn2Cc2cccs2)sc2ccccc12 8395751 AVPMNEAJONJSGB-UHFFFAOYSA-N 386.527 4.281 0 40 GIAB CCOc1ccc(-c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)nn1 8610143 XUQKBHKPTITWDZ-UHFFFAOYSA-N 397.500 4.268 0 40 GIAB CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 8722864 VHXZJRMFNMKMSF-NSHDSACASA-N 381.259 4.149 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1 9040019 ZIGUSIANLLPMAK-LBPRGKRZSA-N 395.356 4.019 0 40 GIAB COc1ccccc1-c1noc(CCC(=O)Nc2ccc(F)c(Cl)c2)n1 9061644 DKKJSBQHFBXLFH-UHFFFAOYSA-N 375.787 4.109 0 40 GIAB CC(=O)c1ccc(OCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 9863540 PCBJARRJGGHGCT-GOSISDBHSA-N 380.469 4.241 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1OC 11524060 AQAKCCXDZNUKOM-UHFFFAOYSA-N 397.500 4.095 0 40 GIAB O=C1COc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc2N1 11904255 ONJXOAUHCOOOHN-UHFFFAOYSA-N 385.832 4.047 0 40 GIAB Nc1cc2ccccc2nc1[C@@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1 12088043 CODKNOHMBMEZPH-QGZVFWFLSA-N 389.474 4.394 0 40 GIAB Cn1ncc2c1CCc1sc(NC(=O)C(C)(C)c3ccc(Cl)cc3)nc1-2 12219986 CPVYRGULMIWOOX-UHFFFAOYSA-N 386.908 4.212 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1cccc(F)c1 13057238 WBVLMNOZSRELPM-RMKNXTFCSA-N 399.853 4.168 0 40 GIAB C[C@@H]1CCCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)C1 13672488 YSPPMNMYRIVHOW-UZUQRXQVSA-N 394.540 4.333 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3o2)CC1)Nc1cccc2ncccc12 14180542 KQZJCHXSUVSXHZ-UHFFFAOYSA-N 386.455 4.194 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(-c2cccs2)n[nH]1 15227831 VJYCLQYYHFQMRV-UHFFFAOYSA-N 386.546 4.453 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@@H](c2ccc(C)o2)N2CCC(C)CC2)c1 15860311 NMXUWIDIMJTUAI-NRFANRHFSA-N 384.520 4.173 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCC(C)CC2)o1 15860313 WXJPQKVXASSTSI-NRFANRHFSA-N 384.520 4.173 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 16292057 MTXFXTPOIIMJDA-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)c(C)c1 16841929 XBPPXOLNFIKYIR-UHFFFAOYSA-N 391.496 4.484 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2ncc(Cc3ccccc3F)s2)c(=O)[nH]1 19084416 GMXPUROUZAYYMJ-UHFFFAOYSA-N 385.464 4.111 0 40 GIAB COc1ccc(CCN2Cc3cc4c(C)ccc(C)c4nc3OC2=O)cc1OC 19134680 PYFBOFNOLLPLBF-UHFFFAOYSA-N 392.455 4.426 0 40 GIAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3CCc2ccccc2)cc1 19713164 LSUJVAVGYJOSHA-RPWUZVMVSA-N 392.543 4.283 0 40 GIAB Cc1nn2c(ncc3c(=O)n(-c4ccncc4)ccc32)c1-c1ccc(Cl)cc1 19821285 YRVQLOJHLYSGMZ-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](C(=O)O)c3ccccc3)cs2)cc1 20726161 KIUDTBKZFHSVBM-HXUWFJFHSA-N 394.496 4.418 0 40 GIAB O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cncn1-c1ccc(F)cc1 21510279 LAGNKKAVLQZQMS-UHFFFAOYSA-N 386.251 4.064 0 40 GIAB O=C1CCCN1c1ccc(/C=C/C(=O)N2CCCSc3ccccc32)cc1 22278713 OCRIPPJXTSAUPY-JLHYYAGUSA-N 378.497 4.356 0 40 GIAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)[C@@H]1Cc2ccccc2O1 22486060 OONGSZOGXIGIHE-IBGZPJMESA-N 398.256 4.329 0 40 GIAB COc1cccc(CN(C)C(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1OC 22677849 SPPFJNLVIWYNFN-UHFFFAOYSA-N 398.434 4.089 0 40 GIAB CN1CCN(CC[C@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)CC1 27579233 RBAQEFQJTOICJY-UYAOXDASSA-N 378.988 4.341 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)cc1 27581531 DXAGFZJXRNYTJJ-NRFANRHFSA-N 386.923 4.235 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1 27982299 VTAKAEFEYYPTNV-UHFFFAOYSA-N 388.836 4.048 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28536927 OVQZCVCILVVWJW-UHFFFAOYSA-N 390.871 4.487 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCCc3nc4ccccc4[nH]3)o2)cc1 30937132 YDKWMSIDGQRZRQ-UHFFFAOYSA-N 375.428 4.016 0 40 GIAB C[C@H](CC(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1 32374176 DOIYPKOLJSACSB-UTKZUKDTSA-N 386.923 4.023 0 40 GIAB O=C(COc1ccc(Cl)cc1-n1cnnc1)Nc1cccc2ccccc12 32646777 OWPHVSDQPPICLI-UHFFFAOYSA-N 378.819 4.091 0 40 GIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc2ccccc2oc1=O 33028464 BGYTWYBHNCQTGB-IBGZPJMESA-N 396.874 4.013 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)c(C)c1 35533025 WKOVJQHUGUZHPL-UHFFFAOYSA-N 399.545 4.034 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@H](C)c2ccccc2C)c1 36451906 LHYHSINTGNPXLN-UTKZUKDTSA-N 382.504 4.027 0 40 GIAB O=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1c[nH]c2ccccc12 36705797 XXBKXINDYQLVOH-UHFFFAOYSA-N 395.426 4.140 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCc2nc(-c3cccc(F)c3)sc2C1 36752141 VXPYKTFXEDBUES-UHFFFAOYSA-N 386.423 4.052 0 40 GIAB Cc1nc(-c2ccc(CC(=O)NCC(=O)Nc3c(C)cccc3C)cc2)cs1 40073650 DQSCIJIKOQALIL-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)s1 40074287 HFAIEPRTIHGLBJ-BEFAXECRSA-N 396.512 4.176 0 40 GIAB C[C@@H](NC(=O)c1cc(-c2cccc(F)c2)no1)c1ccc(NC(=O)C2CC2)cc1 40088142 WKZBMZFHIIABMC-CYBMUJFWSA-N 393.418 4.320 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c(OCC(F)(F)F)c1 56313329 TYOVCDCVXDRFEP-CYBMUJFWSA-N 396.340 4.140 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 56852008 MQETZYAVJIWHBE-RTBURBONSA-N 395.547 4.358 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)C1 57363807 XUZAVXSOUQMXBC-KPBFSUHASA-N 395.543 4.326 0 40 GIAB O=C(NCCC1=CCCCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 57968479 KGSGWKRDDCUGGV-UHFFFAOYSA-N 378.472 4.211 0 40 GIAB O=C(NC[C@@H](O)c1ccccc1C(F)(F)F)c1cc(Cl)cc(Cl)c1 60127653 GBFPCTNWXNKOOX-CQSZACIVSA-N 378.177 4.476 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2nc(SC)n3ccccc23)cc1 60562980 VIHYRGZEHMUGIY-KRWDZBQOSA-N 381.501 4.432 0 40 GIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2ccccc2o1 64450261 IMVULJNACQLHSD-UHFFFAOYSA-N 384.505 4.252 0 40 GIAB CN(C)c1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccccc23)cc1 64471781 GJNMGTUDZQAGDE-UHFFFAOYSA-N 392.528 4.233 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C(C)C 65322412 SEMDCZCABVIRKS-UHFFFAOYSA-N 392.503 4.010 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4ccccc4N(C)C)cc13)O[C@H](C)C2 65577648 NHKYNWPLCNAPTF-CYBMUJFWSA-N 379.460 4.208 0 40 GIAB Cc1ncsc1CN(C)CC(=O)Nc1c(Cl)cc(Cl)cc1Cl 66564504 ZPQCQEIMXGSREG-UHFFFAOYSA-N 378.712 4.482 0 40 GIAB Cc1ccc(C)c(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c1 67285244 WNJKCXUDOJZHLF-UHFFFAOYSA-N 389.528 4.401 0 40 GIAB c1ccc(-c2noc3ncc(-c4nnc(-c5ccc6c(c5)OCCO6)o4)cc23)cc1 71815228 PBKPIYKAOJRTLY-UHFFFAOYSA-N 398.378 4.378 0 40 GIAB CC(C)c1noc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)n1 71889697 XJYGZSFOGANCSG-MRXNPFEDSA-N 379.464 4.013 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OCC 72257875 AURJQFYBQHLFBD-UHFFFAOYSA-N 388.895 4.100 0 40 GIAB O=C(NCCCc1ccccc1)c1cn[nH]c1-c1cccc(Br)c1 72329080 HEZJAZVHVXOGOM-UHFFFAOYSA-N 384.277 4.202 0 40 GIAB Cc1nc2cc(NC(=O)c3cccc4c3ccn4C)ccc2n1CCCN(C)C 79484216 WBZLJHJJYXLZBD-UHFFFAOYSA-N 389.503 4.040 0 40 GIAB O=C(C[C@H]1C=CS(=O)(=O)C1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1 89851180 AJZWAAQCHWEUQJ-CYBMUJFWSA-N 395.402 4.259 0 40 GIAB CC(C)Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC3=CCCCC3)n2)cc1 90610094 ZVBFCKRGLWDFIM-UHFFFAOYSA-N 393.531 4.116 0 40 GIAB Cc1ccccc1-n1nc(C)c(CN(C)C(=O)C[C@H](O)c2cccc(F)c2)c1C 95441946 HODQQFVTGUIWMD-QFIPXVFZSA-N 395.478 4.019 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1nc(-c2cccs2)no1 95482202 KSNAQTCZZVBVGT-GQCTYLIASA-N 380.256 4.435 0 40 GIAB CCC[C@H](C)N1Cc2cccc(NS(=O)(=O)c3cccc(F)c3F)c2C1 96013473 ZEAJBVMEGIOJSD-ZDUSSCGKSA-N 380.460 4.270 0 40 GIAB O=C(NCCCCCc1nnc2ccccn12)c1cc2ccc(Cl)cc2[nH]1 96345386 NSGOIAWXJGOFQQ-UHFFFAOYSA-N 381.867 4.007 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@H]2CC(NC(=S)Nc2ccccc2C)C3)cc1 100423514 NDJRDINZLOPMIJ-PMACEKPBSA-N 395.572 4.486 0 40 GIAB CCCCCn1c(=O)c(C(=O)Nc2ccc(Cl)cn2)c(O)c2ccccc21 100543084 ZGVRTKBTACIQKQ-UHFFFAOYSA-N 385.851 4.198 0 40 GIAB Cc1ccc(NC(=O)/N=c2\c3ccccc3[nH]c(=O)n2CCc2ccccc2)cc1 101114025 KQBHQKJBSWDOKF-HPNDGRJYSA-N 398.466 4.014 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102386232 XHQLPICLBCPDMP-WBTYWQJWSA-N 395.474 4.376 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 113962661 XNWCYXKHIYQKJQ-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c(C)c1 219537008 YQPGZLOXTYZELI-CQSZACIVSA-N 385.851 4.091 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccccc1C 223240416 ZOPBSKBAHSAGBO-QGZVFWFLSA-N 392.546 4.105 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccccc2Cl)c(C)c1 223728410 ULKACCBWZZHPLA-UHFFFAOYSA-N 399.965 4.177 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1 223791132 ZBZLZIXLSYIBRS-FQEVSTJZSA-N 392.543 4.322 0 40 GIAB CCc1ccc(OCCNC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 224138976 KXEDGEMYBKRGQN-INIZCTEOSA-N 375.896 4.482 0 40 GIAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 224707616 RKHANZIGPLQKHK-UHFFFAOYSA-N 386.495 4.116 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CCCOc3ccc(Cl)cc3)ccc21 225043386 OCGLLEFJTNPZIQ-UHFFFAOYSA-N 376.865 4.051 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225052155 UEDRZNRTRQNNOH-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225124032 MKTGUJIHLUPXOA-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225536761 RQDACHADGDVJLA-KRWDZBQOSA-N 386.923 4.215 0 40 GIAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(C)c3)c2)cs1 226094680 QYGBUSMZZKROFQ-UHFFFAOYSA-N 383.473 4.430 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)n(C)n1 257219035 DFIVZQQZCVKMKR-LJQANCHMSA-N 396.466 4.239 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccccn5)C4)nn3c2)c1 306135613 OVYAOUSKNKUVGZ-HXUWFJFHSA-N 399.498 4.180 0 40 GIAB Cc1ccsc1CN1CC[C@@]2(C1)CN(Cc1ccccn1)c1cccnc12 306143853 YOORSNHTCHOKTB-JOCHJYFZSA-N 376.529 4.010 0 40 GIAB Cc1nc(SCc2nc(O)c3c4c(sc3n2)CCCC4)nc2c1CCC2 408582005 KXMDNEKVVQDBFO-UHFFFAOYSA-N 384.530 4.155 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(C)c(C(=O)NC(C)C)c1 408597911 WKFBYWPJBQJJJV-UHFFFAOYSA-N 388.533 4.059 0 40 GIAB Cc1cc2nc3s/c(=C\c4ccc(OCC(C)C)cc4)c(=O)n3c2cc1C 409394285 YCSZLEJXKSQWSZ-JAIQZWGSSA-N 378.497 4.109 0 40 GIAB CC(C)(C)CCN1CC[C@@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@@H]1c1cccs1 514290050 RKANOJMFASIIHT-CNNODRBYSA-N 392.609 4.357 0 40 GIAB biogenic,in-vitro CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)c1cncc2sccc12 1616043636 PDYIILGOAJEADG-KRWDZBQOSA-N 395.528 4.129 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(c1cc(C)on1)C3=O 704049 WAUZYUSQTJAUOJ-IBGZPJMESA-N 390.370 4.287 0 40 GIAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 846099 MZTQLZCDZGFDBY-UHFFFAOYSA-N 386.455 4.363 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2C)cc1OCC 944575 MPRKHHWZJZJBQX-FMIVXFBMSA-N 397.471 4.296 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 2463405 DJHNHVYSDRPWIT-WMZOPIPTSA-N 386.517 4.412 0 40 GIAB Cc1ccc(NC(=O)c2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)c(C)c1 2797635 INSVPJNBGOSYSU-GFCCVEGCSA-N 391.500 4.333 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(C)c1 3452686 TULDLNHVEZKSMW-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(C)cc3)[nH]2)cc1 4315420 WFLIDEXIGFYUEC-UHFFFAOYSA-N 381.501 4.306 0 40 GIAB CCN(CC)CC(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1 4388572 OIMUNNPRBQPQIS-UHFFFAOYSA-N 387.568 4.053 0 40 GIAB Cc1ccc(Cn2c(SCC(=O)OC(C)(C)C)nc3ccccc3c2=O)cc1 4514981 YWFXYTFSLWBNOQ-UHFFFAOYSA-N 396.512 4.187 0 40 GIAB COCc1cc(C)nc2c1C(=O)N[C@@H](c1ccc(F)cc1)N2c1ccc(F)cc1 4708446 VBADMKOEWQXXGT-HXUWFJFHSA-N 395.409 4.395 0 40 GIAB O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=O)[C@@H]2CCCO2)cc1 4783858 JKODYKJGILYCON-SXYIGIQMSA-N 383.488 4.177 0 40 GIAB Cc1ccc(-n2c(=O)c3ccccc3n(Cc3c(F)cccc3Cl)c2=O)cc1 4905066 CEZWZNFUAHRSNT-UHFFFAOYSA-N 394.833 4.302 0 40 GIAB COc1cccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 5147306 UVKMDVSWUSQBRZ-UHFFFAOYSA-N 381.432 4.392 0 40 GIAB Cc1cccc2sc(N(CCN(C)C)C(=O)CSc3ccccc3)nc12 5239605 IRFMVICQJQMSSW-UHFFFAOYSA-N 385.558 4.292 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(C)cc2)cs1 5240903 ARKMWASEJZSHSN-UHFFFAOYSA-N 386.498 4.164 0 40 GIAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1cccc(Cl)c1 5249024 UTCPUSGKSLJVJZ-UHFFFAOYSA-N 397.685 4.105 0 40 GIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(N2CCCCC2)cc1 5261758 PRINLWGJTWCSRS-UHFFFAOYSA-N 397.548 4.212 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 5358414 MOKMHPREZROGCJ-UHFFFAOYSA-N 398.513 4.275 0 40 GIAB CCc1ccc([C@H]2N=C(Nc3cccc(C)c3C)Nc3nc(C)cc(=O)n32)cc1 5369465 NMYHQXPLJDYFKJ-NRFANRHFSA-N 387.487 4.171 0 40 GIAB C[C@@H](NC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C12CC3CC(CC(C3)C1)C2 5443900 VFYPIQJODIPSRI-JSFDKUKPSA-N 395.952 4.078 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4F)c(=O)c23)cc1 5458600 RHCATMPWQMVARG-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1Cl)NCc1ccc2c(c1)OCO2 6346218 RGPKCLPRLXITRG-UHFFFAOYSA-N 395.842 4.431 0 40 GIAB CCn1nnc2cc(C(=O)N(C3=N[C@@H](C)CS3)c3ccc(Cl)cc3)ccc21 6583355 KFWPNCVRFFIWKZ-LBPRGKRZSA-N 399.907 4.243 0 40 GIAB c1ccc(-n2nnnc2NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1 6587332 ROYYMSSMKJJQSR-GOSISDBHSA-N 386.484 4.449 0 40 GIAB Cc1c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)oc2c(Cl)cccc12 6587562 HHQZHJDHZVEGBK-UHFFFAOYSA-N 396.752 4.180 0 40 GIAB O=C(Nc1ccc(Cl)cc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 6659777 TXXZTGQTPGHKPZ-UHFFFAOYSA-N 395.890 4.495 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccs3)c3ccccc32)c(C)c1 6660119 PDRSGZGTJXWWAB-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccc(N2CCCC2=O)c1 6987730 JMEDYEOQGYMLBK-UHFFFAOYSA-N 386.451 4.498 0 40 GIAB CSc1ccccc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1 7006877 XMHJDPWIFXTOJF-UHFFFAOYSA-N 395.484 4.007 0 40 GIAB C[C@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl 7778503 XCHARSXYIAZNHB-FVMDXXJSSA-N 397.233 4.100 0 40 GIAB Cc1cc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)no1 7834843 GIEVJBUBEXJOGU-UHFFFAOYSA-N 376.869 4.434 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1c(C)nn(C)c1C 8037938 OBWCKOJSNAWHRY-VAWYXSNFSA-N 395.528 4.349 0 40 GIAB CN1CCc2c(sc(/N=C/c3ccc(-c4ccccc4C(=O)O)o3)c2C#N)C1 8091806 JURSDXMUBMKLCS-FOKLQQMPSA-N 391.452 4.316 0 40 GIAB COc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)o2)cc1OC 8231804 BDGYQFOBDZHPSM-UHFFFAOYSA-N 396.428 4.096 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3)s2)c1 8302095 XLXAFBXOWDBWQO-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB COc1ccc([C@H]2C[C@@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)cc(C)c32)cc1 8686940 YKCPJOFNMLHJSR-VGSWGCGISA-N 398.528 4.378 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cc2ccccc2o1 8784710 RNNFNEJDWWEKFR-NSHDSACASA-N 399.501 4.287 0 40 GIAB Cn1ncc2c(Nc3cccc(Cl)c3)nc(NCCc3ccccc3)nc21 9212259 BXWYGUJYIRPJHC-UHFFFAOYSA-N 378.867 4.415 0 40 GIAB O=C(CN(C1CCCCC1)C1CCCCC1)Nc1ccc(N2CCOCC2)cc1 9996536 RREOJEXSKHPGGL-UHFFFAOYSA-N 399.579 4.429 0 40 GIAB O=C(NC1=NCCS1)c1sc2cccc(F)c2c1COc1ccccc1 11002416 MVGNXMYCUCNFDD-UHFFFAOYSA-N 386.473 4.452 0 40 GIAB COc1cccc(F)c1-c1nc(C(=O)Nc2nc3ccccc3[nH]2)c(C)s1 11865759 VIJWOXAXOLXAGC-UHFFFAOYSA-N 382.420 4.395 0 40 GIAB CCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCC4)CC3)cc2n1 12276605 JGMDRFFKTAOKKT-UHFFFAOYSA-N 394.441 4.207 0 40 GIAB c1cnc(OC2CCCCC2)c(-c2noc(CN3C[C@@H]4CCCC[C@H]4C3)n2)c1 12365443 CFZKLMFGPUEGBV-IRXDYDNUSA-N 382.508 4.465 0 40 GIAB O=C(COc1ccc(F)c(Cl)c1)Nc1ccccc1OCC(F)(F)F 12764428 UTYWLULCXSOOOJ-UHFFFAOYSA-N 377.721 4.438 0 40 GIAB CC(C)Oc1ccc(C(=O)NCC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 12784201 STSBCXZACXUWFA-KRWDZBQOSA-N 390.483 4.234 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(OCc2ccccc2)c1 12798328 PXVHOKCXVKBPLI-QHCPKHFHSA-N 386.495 4.270 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)N[C@@H]1CCc2ccccc21 12930266 OGBQWWLPMUWFAM-OAHLLOKOSA-N 380.669 4.285 0 40 GIAB CCCCn1nc(C(=O)Nc2nc(-c3ccc(CCC)cc3)cs2)ccc1=O 13007371 JKJGTLNMHQKJHY-UHFFFAOYSA-N 396.516 4.372 0 40 GIAB O=C(c1ccc(Br)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14110096 LNKORAYAWKGCHT-GFCCVEGCSA-N 394.290 4.259 0 40 GIAB Cc1nc2sc3c(c2c(-c2ccco2)c1C(=O)N1CCOCC1)CC[C@H](C)C3 14182866 WKLWJYKQSNSPMN-ZDUSSCGKSA-N 396.512 4.462 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(COc2ccccc2)o1 15090353 QKAAGPFSFPTSKL-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC[C@H]3C)ccc2C)cc1 15796702 RJZVCVCVOFTLKQ-QGZVFWFLSA-N 386.517 4.119 0 40 GIAB C[C@@H](CC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1)n1ccnc1 19455116 CDHIAGYAFZYRON-FUHWJXTLSA-N 398.551 4.379 0 40 GIAB Cc1ccc(C(=O)N(C)C2CCCCC2)cc1NS(=O)(=O)c1ccccc1 20482381 YESRCLNOKUWOCW-UHFFFAOYSA-N 386.517 4.201 0 40 GIAB c1ccc2c(CN3CCN(Cc4nc(-c5ccsc5)no4)CC3)cccc2c1 22800221 YHHGNVYORMYZOM-UHFFFAOYSA-N 390.512 4.269 0 40 GIAB CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Oc1ccccc1 22820539 JGXCLRYDCMTJOA-UHFFFAOYSA-N 381.453 4.356 0 40 GIAB CC(C)[C@@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1ccc(F)cc1 24776371 KZIYGWNUYLXKPB-VQTJNVASSA-N 384.451 4.070 0 40 GIAB CN(C)CCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 27789032 JJQPVCIHPDGTPP-MRXNPFEDSA-N 396.922 4.162 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc12 28251903 KCOPOXIUENAZHR-CALCHBBNSA-N 391.533 4.207 0 40 GIAB Cc1sc2nc(NCCCOC(C)C)n3nc(-c4ccco4)nc3c2c1C 32101985 JIUOYJOPRQWIHL-UHFFFAOYSA-N 385.493 4.443 0 40 GIAB Cc1ccccc1-n1c(SCCCn2ccnc2C)nnc1-c1cccnc1 32933463 LBGMPZVTMPUWFT-UHFFFAOYSA-N 390.516 4.325 0 40 GIAB Cc1ccc2c3c(c(SCC(=O)Nc4nnc(C)s4)nc2c1)CCCC3 35313057 VFYIAWBOVZMXPX-UHFFFAOYSA-N 384.530 4.313 0 40 GIAB Cc1ccc(-n2nc3c(SCCN4CCCCC4)nnc(C)c3c2C)cc1 36646299 AKKUVANKDOOCNQ-UHFFFAOYSA-N 381.549 4.319 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2cccc(Cl)c2)[nH]n1 40082859 CBILWZNFSQUWCP-UHFFFAOYSA-N 394.862 4.218 0 40 GIAB O=C(NCc1ccnc(Oc2ccccc2)c1)c1ccc(Cn2ccnc2)cc1 40110634 DSGDQOYDALGKAC-UHFFFAOYSA-N 384.439 4.049 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(Cl)c2)sc2c1CCCC2 40114297 IALKQIUYMIMSCX-UHFFFAOYSA-N 379.865 4.328 0 40 GIAB C[C@H](Sc1nncs1)C(=O)NCCC(c1ccccc1)c1ccccc1 40134945 MAVSRPJZCGTPBL-HNNXBMFYSA-N 383.542 4.357 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3nnc(CC(C)C)s3)cs2)cc1 40267147 DQGWWKLPMHJKTL-UHFFFAOYSA-N 388.518 4.050 0 40 GIAB CC(C)c1ccc(OCC(=O)NCCc2ccccc2)c(Br)c1 40942877 ZBLVASNVPNNQGF-UHFFFAOYSA-N 376.294 4.310 0 40 GIAB CCOc1cc(C(=O)NCc2cc(F)cc(F)c2)cc(OCC)c1OCC 43760052 MNWPDKHHADDGCV-UHFFFAOYSA-N 379.403 4.091 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875446 WNUYPRYHJBRCLB-OAQYLSRUSA-N 396.531 4.155 0 40 GIAB COCCCn1c(S[C@H](C)c2nnc(C)o2)nnc1-c1ccccc1Cl 48186580 ZBVQIOBXOZQHJH-LLVKDONJSA-N 393.900 4.180 0 40 GIAB C[C@@H](CNC(=O)c1ccc(Oc2ccccc2)nc1)N1CCc2sccc2C1 48262106 WFDPYWVBZJRPKN-INIZCTEOSA-N 393.512 4.112 0 40 GIAB C[C@@H](NC(=O)CC[C@H]1CCCO1)c1ccc(NC(=O)Nc2ccccc2)cc1 48342486 WGJDKVVUWLCSKR-OXQOHEQNSA-N 381.476 4.467 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1cccc2[nH]ccc12 51315198 JSOCKZWQFFXQNH-UHFFFAOYSA-N 398.216 4.337 0 40 GIAB CC1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)CC1 54363498 BIQJLGGEZVZPGX-UHFFFAOYSA-N 387.126 4.177 0 40 GIAB C[C@@H]1CCc2sc(C(=O)N3CCC[C@H]3c3nnc4n3CCCCC4)cc2C1 54551988 SOYFDBXFZFVBGI-ZBFHGGJFSA-N 384.549 4.168 0 40 GIAB CCCCOc1ccc(C(=O)N2CCN(c3c(N)cccc3Cl)CC2)cc1 57331961 HANBHJIFESZUTN-UHFFFAOYSA-N 387.911 4.064 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3ccccc32)c(OCC(F)(F)F)c1 57367326 QDGZZLFPSUKVFP-ZDUSSCGKSA-N 378.350 4.001 0 40 GIAB Cc1cc(NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)nc(-c2ccncc2)n1 57828820 LOONDQROESBBKW-OAHLLOKOSA-N 381.430 4.064 0 40 GIAB COc1ccc(N(C(=O)c2ccc(OCC(F)(F)F)nc2)[C@@H](C)C2CC2)cc1 58159865 MIZVFXVBDDNCRD-ZDUSSCGKSA-N 394.393 4.477 0 40 GIAB O=C(Nc1nnc(C(F)F)s1)c1cccc(OCc2ccc(F)cc2)c1 58414405 MTEJFRHMTNLWDP-UHFFFAOYSA-N 379.363 4.446 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2ccccc2-n2ccnc2C)c1 65739843 ZRZSCKBBEBRSTQ-UHFFFAOYSA-N 377.488 4.308 0 40 GIAB COc1cc(C(=O)Nc2cccc3[nH]ccc23)ccc1OCc1cscn1 69508004 UBNPNIYPLYHCGO-UHFFFAOYSA-N 379.441 4.464 0 40 GIAB CN(Cc1ccc2ccccc2c1)C(=O)[C@@H]1CSCN1C(=O)c1ccccc1 71794549 NFKDMQBNNVTTOR-NRFANRHFSA-N 390.508 4.014 0 40 GIAB Cc1cccc(CN2CCC[C@H]([C@H](NC(=O)C3CCCC3)c3ccccn3)C2)n1 72330396 OVKDWHDBSHTJCI-REWPJTCUSA-N 392.547 4.045 0 40 GIAB O=C(Nc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1)c1ccccc1 98086968 ZJASQECAZYUUSO-UHFFFAOYSA-N 389.362 4.124 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3C)C2=O)c1 102757344 ZBLYLOUOOPRVGQ-RJGXRXQPSA-N 398.462 4.355 0 40 GIAB CC(C)c1cc(=O)oc2cc(OCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)ccc12 106742958 XISDTCVEMZRSQC-NARAOEGZSA-N 383.488 4.236 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 222623450 RGPPKKKANGDWGS-AVRDEDQJSA-N 398.522 4.133 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223809747 CQHFAPHBBARDPS-JOCHJYFZSA-N 398.522 4.482 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224136812 IYCQMMAFLXUGDA-FQEVSTJZSA-N 384.545 4.031 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C 224142680 BQORBKKVTNJGAG-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224198183 RIGUMUCYSIKXIM-NHCUHLMSSA-N 392.528 4.015 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COC 224685469 RQKPXJXBLDUTBS-UHFFFAOYSA-N 382.229 4.386 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225214314 SZPHLVPMIOCBMB-IBGZPJMESA-N 398.572 4.008 0 40 GIAB NNc1nc2c(Cl)cc(NC(=O)c3cccc(Br)c3)cc2s1 226310234 ZOPONGBVQAWZPC-UHFFFAOYSA-N 397.685 4.250 0 40 GIAB O=C(NCc1ccccc1Cl)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 243238290 KNPGDWUCBLKHNR-ZDUSSCGKSA-N 396.796 4.028 0 40 GIAB O=C(CCSc1ccccc1)NC[C@@](O)(c1ccsc1)c1cccs1 253395284 BSRIAWVWZVVESC-LJQANCHMSA-N 389.567 4.344 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)C1 257225713 FHKZUMLACZVPCB-KRWDZBQOSA-N 380.488 4.274 0 40 GIAB CC(C)C(=O)N(C)[C@@H]1CCC[C@@H](Nc2ccccc2Cc2ccccc2)[C@@H]1O 257238160 HJVDRUBSDNXSBW-ZLNRFVROSA-N 380.532 4.086 0 40 GIAB Cc1noc(C)c1-c1cc(C[C@H]2CCN(Cc3ccc4ccccc4n3)C2)ncn1 257242489 ICTNMLBAVFNKJU-GOSISDBHSA-N 399.498 4.361 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3cnccn3)C2)cc1 257249431 JIHONCYJASVYRC-IBGZPJMESA-N 387.483 4.297 0 40 GIAB CCc1n[nH]c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c1C 257310661 UFZUTGGCNXQOMM-MRXNPFEDSA-N 396.466 4.018 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 408562983 HGANQQSJEZXRFG-NTCAYCPXSA-N 394.515 4.402 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@H]2C1 408684323 OVLSFNLUPFXUTB-UXHICEINSA-N 388.467 4.401 0 40 GIAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccccc2)c1 408698122 NVIJRBCZHUVQIH-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCC1 408739118 XQBFPZMNEDGIQN-QFIPXVFZSA-N 378.516 4.018 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2nc(COc3cccc(C)c3)oc2=S)c1 409157673 WDMIKWAKCVBRHJ-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1ccc2[nH]cc(C3CCN([C@@H](C(=O)O)c4ccc(F)cc4)CC3)c2c1 514728387 DIJRKVYJTKUTTO-OAQYLSRUSA-N 382.435 4.321 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CCC2)c1)c1cscc1C(F)(F)F 585114089 AQORLYLXTDCUOZ-UHFFFAOYSA-N 382.407 4.436 0 40 GIAB C[C@@H](CN1CCOCC1)N(Cc1ccccc1)C(=O)CC/C=C/c1ccccc1 606190926 RTMBJUHWRQWHKH-UBQCRTFRSA-N 392.543 4.230 0 40 GIAB CC(C)c1c(NC(=O)N2CCO[C@H](C(F)(F)F)[C@@H]2C)cnn1-c1ccccc1 626536780 IMWIEYXKSGZFBH-GUYCJALGSA-N 396.413 4.179 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1 1615156314 IYSDAIYEFUIVQE-SFTDATJTSA-N 398.526 4.078 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3C2CCOCC2)cc1 1775966166 WMHPOGGWXWIKQJ-VCSGRIEYSA-N 385.552 4.280 0 40 GIAB Cc1ccc(Br)cc1N1C(=O)c2ccc(Br)cc2C1=O 778009 WBGANFCWHGKFRD-UHFFFAOYSA-N 395.050 4.321 0 40 GIAB O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)N1Cc1ccccc1Cl 938216 PMEDTCIUPWICEC-UHFFFAOYSA-N 381.646 4.425 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 1368684 JRIYQJPKMFZPAG-GJZGRUSLSA-N 384.549 4.118 0 40 GIAB CC(=O)N1C(=O)N(Cl)C(=O)C1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1678566 KUGHXCWFPQFOKM-UHFFFAOYSA-N 397.645 4.202 0 40 GIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O 2620368 JNJVLEWCOFMEER-QFIPXVFZSA-N 394.858 4.339 0 40 GIAB O=C(CSc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2662465 VKFOJNFMAQIGCJ-UHFFFAOYSA-N 396.434 4.273 0 40 GIAB COc1ccc([C@@H]2N(c3cccc(C(F)(F)F)c3)C(=O)C2(F)F)cc1OC 3173883 BQCBEBAZPAWGBX-HNNXBMFYSA-N 387.304 4.446 0 40 GIAB O=C(COC(=O)c1cccc(Cl)c1Cl)Nc1ccc(OC(F)F)cc1 3269964 LSHSXQPBTBBSBP-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccccc1Br 4348336 NHCSZHRSNRIVQE-UHFFFAOYSA-N 377.219 4.040 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1C 4422488 JPUAPHCYUPDHDC-UHFFFAOYSA-N 399.446 4.361 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc(Cc2ccccc2)c(C)[nH]1 4492524 DBOOHBYZYHWOAW-OAHLLOKOSA-N 381.501 4.437 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CCC(=O)NCc3ccco3)ccc21 4676779 TUBAUNOKLSNWOQ-UHFFFAOYSA-N 389.455 4.443 0 40 GIAB CCOc1cc(C(=O)NC(=S)Nc2ccccc2)cc(OCC)c1OCC 4682376 ZURCOBCISAGWOJ-UHFFFAOYSA-N 388.489 4.010 0 40 GIAB O=C(Nc1cccc(F)c1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 4888475 UUBYQLRIEOPHBV-UHFFFAOYSA-N 399.510 4.155 0 40 GIAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21 5136546 NOYVWKXVSZWGLU-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB COc1ccc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 5463750 YGRDZDKLRQOTBM-UHFFFAOYSA-N 398.406 4.024 0 40 GIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 5715538 KFVIHZBPRXJBAN-INIZCTEOSA-N 390.480 4.031 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 6023944 UVJQNUNHGXVAEI-UHFFFAOYSA-N 388.533 4.333 0 40 GIAB Cc1ccc(NCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c(C)c1 6255739 OELRMTBSBJKCSB-NVMNQCDNSA-N 382.441 4.138 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1 6515723 NHQJBWFMCWHESV-UHFFFAOYSA-N 383.517 4.058 0 40 GIAB COc1ccc(CNC(=O)CSc2nc3ccccc3n2CC(C)C)cc1 6653878 KVADVLNAHGBWCM-UHFFFAOYSA-N 383.517 4.109 0 40 GIAB COc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1 6678925 DZMWITBXMIBFAR-AUUYWEPGSA-N 379.485 4.353 0 40 GIAB COc1ccc(-n2nnc(-c3nc(-c4ccc(C)cc4)no3)c2C)cc1Cl 7006591 OMCGUVXYIDVIJU-UHFFFAOYSA-N 381.823 4.263 0 40 GIAB CCOc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1 7616029 GQISNNRJYQWRQA-UHFFFAOYSA-N 399.450 4.101 0 40 GIAB Cc1ccc(C)c(N2N=C(C(=O)Nc3nc4ccc(F)cc4s3)CCC2=O)c1 7780331 XZHXMPCWDKRWMJ-UHFFFAOYSA-N 396.447 4.174 0 40 GIAB COc1ccccc1N1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1 7910185 HSPLXVGYDJVYAH-UHFFFAOYSA-N 380.532 4.274 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1ccnn1Cc1cccs1 7985423 XRRRUEYHGKIUKI-UHFFFAOYSA-N 398.488 4.437 0 40 GIAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(-c2nccs2)cc1 8072253 SJNJURFFLVADIC-FQEVSTJZSA-N 393.512 4.132 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3ccccc3C)n2)cc1OC 8743289 JRUGCLRAJXDPNM-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1 8970957 CHUNVOIGNAQTFA-CXUHLZMHSA-N 375.833 4.252 0 40 GIAB Cc1ccn2c(NC(=O)[C@H]3COc4ccccc4O3)c(-c3ccccc3)nc2c1 9593613 AXJAYWQTNAZDEY-LJQANCHMSA-N 385.423 4.088 0 40 GIAB CCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(C)n1 11027700 BLNKURFMCBJLKY-UHFFFAOYSA-N 398.488 4.037 0 40 GIAB Cc1cccc(Oc2ccccc2NCC(=O)N2CC(=O)Nc3ccccc32)c1 12522511 CKWGLIQLPQBTMA-UHFFFAOYSA-N 387.439 4.185 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)c1 12773787 MMIHMZPFDGVMAP-QGZVFWFLSA-N 382.504 4.181 0 40 GIAB COc1ccc2cc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)c(C)nc2c1 12776985 OBIVMSBHAJIBQJ-UHFFFAOYSA-N 383.835 4.416 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc(F)cc2c1OCOC2 12999503 OSSORHJWPSJSPK-UHFFFAOYSA-N 399.249 4.070 0 40 GIAB CCc1ccc(-c2n[nH]c(SCCCc3nc(-c4ccncc4)no3)n2)cc1 14729481 LBYZDLZBFMLZLT-UHFFFAOYSA-N 392.488 4.204 0 40 GIAB COc1ccc2cc3c(nc2c1)N(C(=O)c1ccc(Br)cc1)CC3 15842129 CPTGAUBEVYCKLL-UHFFFAOYSA-N 383.245 4.209 0 40 GIAB COc1ccc(Cc2nc3ccccc3n2C[C@@H](O)COc2ccccc2)cc1 15860786 UYIDDXCKLIHCPL-LJQANCHMSA-N 388.467 4.076 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 16112896 JUBRVRIKTBMXJI-UHFFFAOYSA-N 388.439 4.324 0 40 GIAB C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)c1ccccc1 16576986 SVVQWTYCSSDGFR-RYGJVYDSSA-N 377.440 4.284 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3nc(-c4ccccc4)oc3C)CC2)c1C 16644381 DRAHLXHZCCLBPT-UHFFFAOYSA-N 375.472 4.229 0 40 GIAB CCc1ccc2oc(C(=O)/N=c3/[nH]c4ccc(Cl)cc4s3)cc(=O)c2c1 16995276 MUNZLYBJANQBOX-UHFFFAOYSA-N 384.844 4.293 0 40 GIAB C[C@@H](NC(=O)CSc1nnc([C@H]2C[C@@H]2c2ccccc2)n1C)c1ccccc1 17080239 DFDROKBUAHEOAA-LZQZEXGQSA-N 392.528 4.056 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)CCCc2nc(-c3ccccn3)no2)cc1C 19213752 PEYHTPZLINCMAX-FQEVSTJZSA-N 390.487 4.435 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)Cn1cc(C(=O)c2ccc(F)cc2)c2ccncc21 19496244 WMMTXJZYFANOSN-MGPUTAFESA-N 393.462 4.101 0 40 GIAB CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)CC)C1 19503589 KHQNRKJIKVGHGG-RUZDIDTESA-N 392.543 4.359 0 40 GIAB CN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3cccc(F)c3)CC2)C1 19590879 OELLNDZZCXEAPZ-UHFFFAOYSA-N 396.506 4.032 0 40 GIAB COc1cccc(CN2CCO[C@@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)c1 19692876 STITWENQCRBODL-XMMPIXPASA-N 392.474 4.394 0 40 GIAB O=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 20503186 YORIHYXUOMOXFU-DLBZAZTESA-N 380.488 4.335 0 40 GIAB biogenic,in-vitro CCOc1ccc(CCCNC(=O)[C@H](C)Oc2cccc(C)c2C)cc1OC 22525661 XSMFIOREBFWBKQ-SFHVURJKSA-N 385.504 4.227 0 40 GIAB CCN(CC)[C@H](CNC(=O)CCc1ccc(Cl)cc1)c1cccc(OC)c1 22700962 YQVGADGXCURRMD-OAQYLSRUSA-N 388.939 4.481 0 40 GIAB CSc1ccc(N2C[C@@H](C(=O)N3CCCSc4ccccc43)CC2=O)cc1 22964190 CMBSLWYKDBIYTR-HNNXBMFYSA-N 398.553 4.290 0 40 GIAB CCc1nc(CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)cs1 23074304 YCXBDXZMZIXCSG-UHFFFAOYSA-N 385.562 4.487 0 40 GIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccnc1Sc1ccccc1 24663344 FDRNYIRBHJDWKM-MRXNPFEDSA-N 392.480 4.145 0 40 GIAB COc1cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)ccc1C 24980910 LSAGNNUIRCLUQX-UHFFFAOYSA-N 378.404 4.279 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1 25609928 DUYWHNFYTRASIZ-MAUKXSAKSA-N 386.517 4.019 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1C 27744088 JWLALKMRPFRMSP-OAHLLOKOSA-N 381.432 4.076 0 40 GIAB CC1=CN(c2ccc(N3CCOCC3)cc2)C(=O)N(c2ccccc2)N=C1C 28526923 ONPDHHLKVRGZPV-UHFFFAOYSA-N 376.460 4.250 0 40 GIAB Cc1ccc(S(=O)(=O)NCc2ccccc2COCc2ccccc2)cc1 32441859 OKFWCPGLUFDOBX-UHFFFAOYSA-N 381.497 4.190 0 40 GIAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cc(=O)c2ccccc2o1 32593828 NXVKUCQVXUYUTG-UHFFFAOYSA-N 395.465 4.189 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1 32754162 MBIYYOUPASTVLO-SFTDATJTSA-N 378.472 4.090 0 40 GIAB Cc1cc(NC(=O)[C@@H](SCc2nc(-c3ccco3)no2)c2ccccc2)no1 32779161 MUDDXFQMTNTQDE-KRWDZBQOSA-N 396.428 4.239 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1Cn1ccnc1 32865693 IWJJRWFUGFHGJG-UHFFFAOYSA-N 390.874 4.371 0 40 GIAB CCN(C(=O)NCc1ccc(NC(=O)C2CC2)cc1)[C@H](C)c1cccc(OC)c1 32927855 SDRCTHNIOSSRCU-MRXNPFEDSA-N 395.503 4.336 0 40 GIAB C[C@@H](NC(=O)COc1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1 36394819 MUOYKBQNQQQANZ-MRXNPFEDSA-N 392.430 4.334 0 40 GIAB O[C@H](CN[C@@H]1CCSc2ccc(F)cc21)COCc1ccccc1Cl 36396212 YJZKYLICWBIDMW-CRAIPNDOSA-N 381.900 4.183 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NCCSc1ccccc1 40131294 YJETYQMUCHRNBE-UHFFFAOYSA-N 383.492 4.079 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 44204262 JVOVEJFLSRGQMB-GFCCVEGCSA-N 396.497 4.428 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCOc1cccc(F)c1 45198544 KJMMWMVXMMSLHO-UHFFFAOYSA-N 381.451 4.056 0 40 GIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)NCc3ccco3)n2)cc1 46012140 IEARUXBNFHNRRK-UHFFFAOYSA-N 389.411 4.000 0 40 GIAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1 51357428 JNDWUSZUECBRHJ-UHFFFAOYSA-N 395.528 4.116 0 40 GIAB COc1cc([C@@H](C)Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCCO 52488635 ZBISRYZGERMTGG-SNVBAGLBSA-N 390.789 4.307 0 40 GIAB Clc1cccc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)c1 57672146 CKWPCPVZOLCALC-UHFFFAOYSA-N 379.287 4.182 0 40 GIAB COc1ccccc1OCCNC(=O)c1sc(NC2CCCCC2)nc1C 71326744 CVYMEUZTOFLQPP-UHFFFAOYSA-N 389.521 4.014 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC(O)=Nc2nnc(-c3ccco3)n21 72403978 XDDRBEZGRVIFHC-NSHDSACASA-N 392.202 4.016 0 40 GIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4C(C)C)cc1 85877903 BNESEVIGEMRNAN-CQSZACIVSA-N 380.396 4.223 0 40 GIAB biogenic CCOC(=O)[C@@H](C)Oc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1 91695308 RRNBEWOIXIIEOE-GFCCVEGCSA-N 382.382 4.164 0 40 GIAB O=C(NCc1ccco1)c1ccn(-c2ccc3ccc(-c4ccccc4)cn23)n1 96155330 CXRAKVPGPXEXIE-UHFFFAOYSA-N 382.423 4.315 0 40 GIAB COc1cccc(-c2ccc3c([C@@H]4CCCN4Cc4cc(C)on4)nnn3c2)c1 96267927 HVUMUMCWLUKVRV-FQEVSTJZSA-N 389.459 4.038 0 40 GIAB O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 97212373 HBVTWFIJYJNORR-UHFFFAOYSA-N 399.332 4.193 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100116993 VYQHZWLNARXZGY-YVOFYGEBSA-N 395.547 4.059 0 40 GIAB COc1ccccc1-c1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1Cc1cccnc1 100752835 RYNGMXFDWNQYJK-UWJYYQICSA-N 397.482 4.062 0 40 GIAB COc1ccc(OCc2cc(O)n3nc(-c4ccccc4OC)c(C)c3n2)cc1 100776362 QBAOWGMHNBNRQX-UHFFFAOYSA-N 391.427 4.007 0 40 GIAB CCCCCC[C@@H](CCCCCCCCCC(=O)O)C(=O)OC[C@H](O)CO 102299666 YWHITOKQSMJXEA-RBUKOAKNSA-N 388.545 4.065 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 136529533 NMMZBARUXDGJMU-HDICACEKSA-N 394.858 4.356 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1cccc(C)c1C)CC(C)(C)O2 219310448 GQDPBTPAQZLZBN-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219566214 SOBTWZPPKDJCLB-ROUUACIJSA-N 399.487 4.280 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 222948217 KTLYIZZYENJJMN-SFHVURJKSA-N 384.545 4.112 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)c1 223099075 GUGOCNDLFVGPPC-UHFFFAOYSA-N 397.272 4.189 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1C 223462598 WLQOFVOSDQMMRW-AWEZNQCLSA-N 394.924 4.128 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 224034886 FIRFWKMFKNAMMF-HSZRJFAPSA-N 394.559 4.385 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(COc2ccc(C(C)(C)C)cc2)c1 224188089 ZUWYXIQTYKYFLH-INIZCTEOSA-N 385.504 4.336 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(C)c1C 224260385 LZWPRPJSEUPEGW-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224974750 BACUZBFKPVUFHW-MOPGFXCFSA-N 398.572 4.419 0 40 GIAB Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)c(I)c1 225022521 HAPBDAWOHFAFNL-CQSZACIVSA-N 393.268 4.351 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 225268954 BEOIFAHDCMUBFT-ZHZULCJRSA-N 376.412 4.006 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2sccc2-c2nc(C)no2)c1 225659230 ALGXTMOHSMVBKP-UHFFFAOYSA-N 394.250 4.130 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225718806 OEDIZFGKYBAVLH-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OC(C)C 225808094 KUKGOJVNFLEEFB-VFNWGFHPSA-N 377.481 4.184 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N)cc2Br)c1 227158477 ILNSGWFFTZDVOS-UHFFFAOYSA-N 377.282 4.481 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H]2CCCN2[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)c(C)c1 247659342 RJFHIKMMAIPMGB-GXFKWVDHSA-N 382.548 4.098 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 253498968 QEEBRPGZBVVINN-YGIBYLRGSA-N 386.532 4.242 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C(C)C)cc2)ccc1OC 408586523 OSQMRTLITRWGBI-UHFFFAOYSA-N 392.477 4.188 0 40 GIAB CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1 408736572 CVFKWSOKPWCYEX-HXUWFJFHSA-N 379.460 4.100 0 40 GIAB Cc1nnc([C@H]2Cc3ccccc3CN2Cc2ccccc2-c2ccnn2C)o1 574829477 BMQCIKVNDIQYHW-JOCHJYFZSA-N 385.471 4.078 0 40 GIAB O=C(CCc1ccccc1Br)NCc1cncc(-c2ccoc2)c1 575619476 FXPYNGSJTTUBFY-UHFFFAOYSA-N 385.261 4.353 0 40 GIAB CC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570873 VDQZRRIMXWASEO-UHFFFAOYSA-N 384.564 4.133 0 40 GIAB Cc1nc(C)n(CCC(=O)N2CCCCCCCc3ccccc3OCCC2)n1 643584259 JZAJBULUOZRYGP-UHFFFAOYSA-N 398.551 4.089 0 40 GIAB CC(C)Oc1ccccc1[C@@H](C)NC(=O)N[C@H]1CCN(c2ccccc2F)C1 1220693039 IRJMUQANLWWDEV-SJORKVTESA-N 385.483 4.252 0 40 GIAB CC1(C)CN(C(=O)[C@H]2COc3ccccc3C2)c2cc(C(F)(F)F)ccc2O1 1584953754 MRPFJIFTBPRRKW-CQSZACIVSA-N 391.389 4.461 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ccn(C(F)F)n2)CN1c1cccc(F)c1 1615157392 NGSLTYHESUMYQJ-HXUWFJFHSA-N 392.425 4.081 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCC2 1015807 GSFLDJDPQLVLJL-UHFFFAOYSA-N 381.400 4.267 0 40 GIAB CCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)ccc12 2091597 ORTZZNRNBJUSHB-UHFFFAOYSA-N 375.424 4.417 0 40 GIAB biogenic CCOC(=S)SCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 2141324 LKXYKMMEQKMALJ-UHFFFAOYSA-N 382.532 4.120 0 40 GIAB COc1ccc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)c(OC)c1OC 2284683 VFKBGIZNQQDBSX-AQTBWJFISA-N 389.407 4.210 0 40 GIAB COc1ccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c(OC)c1 2429573 WCTZBFFGZUDHSY-UHFFFAOYSA-N 395.440 4.124 0 40 GIAB Cc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1Cl 2722967 KQWBFFYECBTMQW-UHFFFAOYSA-N 383.860 4.432 0 40 GIAB O=C(COC(=O)CCSc1ccccc1)Nc1ncc(Cl)cc1Cl 3260859 HCKARAFUWFCUQY-UHFFFAOYSA-N 385.272 4.053 0 40 GIAB CCCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C)ccc2C)s1 4077923 RPTPXJGUNUHTID-UHFFFAOYSA-N 378.523 4.014 0 40 GIAB CCSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1 4148144 NHOANRFGMJAKPG-UHFFFAOYSA-N 396.541 4.058 0 40 GIAB O=C1C(Cl)=C(NCc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 4341225 IXRFAHMBZPIRDK-UHFFFAOYSA-N 395.673 4.102 0 40 GIAB COc1ccc(-n2nnnc2[C@]2(Nc3ccc(C)cc3)CCCC[C@H]2C)cc1 4543431 PMGGZIBBZPYPJA-VGSWGCGISA-N 377.492 4.497 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)c1 4742469 PFWLQZMBPXNTRY-DNVCBOLYSA-N 398.425 4.137 0 40 GIAB Cc1oc2cc3oc(=O)c(CC(=O)NCc4ccc(F)cc4)c(C)c3cc2c1C 4744105 NFKSDVZUTYEHJJ-UHFFFAOYSA-N 393.414 4.462 0 40 GIAB COc1ccc(CCNCc2ccc(-c3ccc([C@H](C)O)cc3)o2)cc1OC 4942987 PEBPEKGWFZSTDU-INIZCTEOSA-N 381.472 4.349 0 40 GIAB Cc1nn(-c2ccccc2)c2ncc(C(=O)NCCc3ccccc3)c(Cl)c12 5313750 RXIYYXOTVMWICC-UHFFFAOYSA-N 390.874 4.355 0 40 GIAB CCOC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 5548147 HQWKKQGUOYTEJA-INIZCTEOSA-N 380.440 4.331 0 40 GIAB O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1 6092003 HKELWJONQIFBPO-UHFFFAOYSA-N 375.426 4.099 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)n[nH]1 6178703 NLHQHAVPPPGHDF-HZPDHXFCSA-N 380.517 4.090 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 6623179 PUEJMPNDJPMXOG-UHFFFAOYSA-N 392.786 4.118 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O 6657366 TZNTZKRFOYXYHO-MHWRWJLKSA-N 388.401 4.310 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)Cc1ccc(C(F)(F)F)cc1)CC2 6661283 QJACLNONBHLMCR-ZDUSSCGKSA-N 393.405 4.411 0 40 GIAB Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1Cc1ccco1 6916349 LWDORRFUZUNOHV-UHFFFAOYSA-N 383.469 4.492 0 40 GIAB Cc1cc2ccccc2n1CC(=O)NCc1cc(Cl)c2c(c1)OCCCO2 7117205 WHWCSHHHEMRYFB-UHFFFAOYSA-N 384.863 4.081 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)N[C@@H]2CCOc3ccccc32)c1 7216386 PELPGKYKSWFXRO-HXUWFJFHSA-N 378.428 4.124 0 40 GIAB Cc1cccc(-n2ccnc(SCC(=O)Nc3cc(Cl)ccc3C)c2=O)c1 7615767 MUCDCFLDOWOFOK-UHFFFAOYSA-N 399.903 4.234 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccc1CN1CCCC1 8012150 GFCLFYUQCYCWGT-UHFFFAOYSA-N 375.472 4.176 0 40 GIAB O=C(CSc1nnnn1C1CC1)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 8231432 SVOXYKITUXKCJG-UHFFFAOYSA-N 393.447 4.270 0 40 GIAB CC(=O)N[C@H](CC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 8232696 BRYWLCATZHASJF-HXUWFJFHSA-N 396.874 4.484 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 8328347 SUEKURNRBSFRGY-UHFFFAOYSA-N 381.428 4.338 0 40 GIAB O=C(CCc1nc2ccccc2s1)NCc1ccc(CN2CCCC2)cc1 8405592 AZFWRPBOFJWOJN-UHFFFAOYSA-N 379.529 4.141 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1F)c1ccccc1F 8810649 MBFBXOBFYICJRZ-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3Cl)cc21 8959357 GKGGYFOHRDVMBQ-UHFFFAOYSA-N 376.815 4.113 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc21 10971845 ODURMXLIYMQIHX-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB Cc1nc2sc3c(c2c2nc(C(Cl)(Cl)Cl)nn12)CC(C)(C)OC3 12408259 XOBQUUONHHZJFE-UHFFFAOYSA-N 391.711 4.325 0 40 GIAB C[C@H](N[C@H](C)C(=O)Nc1c(F)cccc1F)c1ccccc1Br 12624060 GTNMZMCVVZNIAC-WDEREUQCSA-N 383.236 4.405 0 40 GIAB Cc1cn2c(CC(=O)N[C@H]3CCSc4ccc(Cl)cc43)csc2n1 12627329 YPVSKUWDPZAEBY-AWEZNQCLSA-N 377.922 4.253 0 40 GIAB CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 12928232 SBPYGDNZKVRQQG-KRWDZBQOSA-N 386.498 4.025 0 40 GIAB CSc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 12981115 ZRCOMDWSQDXWFK-IBGZPJMESA-N 398.528 4.345 0 40 GIAB COc1ccc(CNCC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@@H]2C)cc1OC 13511876 OBUCWJVKGWIGLC-RLSLOFABSA-N 396.575 4.482 0 40 GIAB O=C(/C=C/c1cccc2cccnc12)OCc1nc(-c2ccc(F)cc2)no1 14812485 FYQIGOLUIGDHQW-DHZHZOJOSA-N 375.359 4.181 0 40 GIAB O=S(=O)(NCCc1cccc2cccnc12)c1cc(Cl)cc(Cl)c1 14899519 RSDPDHRVJBSOHV-UHFFFAOYSA-N 381.284 4.063 0 40 GIAB CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)n1 16045264 LYLBQFJFFIWIGI-UHFFFAOYSA-N 376.865 4.083 0 40 GIAB CCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)Sc2c1ncn2C(=O)CC 16806948 NEVOVDVWKJTWJO-UHFFFAOYSA-N 397.287 4.451 0 40 GIAB CCSc1nc2n(n1)[C@@H](c1ccco1)C=C(c1ccc(OC)c(OC)c1)N2 17078483 SJELSFXWBSRNJM-CQSZACIVSA-N 384.461 4.056 0 40 GIAB CCCn1c(NC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc2ccccc21 17577388 QDPWMPAXHBTJGO-NRFANRHFSA-N 392.484 4.014 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1ccc2ncccc2c1 19238577 IGAHESXCYYWMQE-UHFFFAOYSA-N 395.572 4.329 0 40 GIAB CCn1cc(C(=O)N2CCC(c3cc4cc(OC)c(C)cc4cn3)CC2)c(C)n1 19524448 LJCLMTDALYPMRW-UHFFFAOYSA-N 392.503 4.096 0 40 GIAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN2C(=O)c2snnc2C)n1 19691317 XWAOIJUHFKIKNC-GOSISDBHSA-N 382.464 4.333 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 20049026 BILKXUIXTWJDIM-UHFFFAOYSA-N 380.488 4.266 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)c(Cl)c1 20108210 BWINFIDUTDLHKQ-UHFFFAOYSA-N 385.894 4.039 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(Cl)cc1 21600948 VXPBHYCALIEPIZ-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCC([C@H](O)c2ccccc2)CC1 23384561 SMOZNKBSKBNZDA-XMMPIXPASA-N 375.468 4.191 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)c1cnn(-c2cccc(Cl)c2)c1C 24862711 VBKRBQHVBCIIOU-UHFFFAOYSA-N 381.863 4.436 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccsc1)N(C)C 25329903 WWXAMOBVFAQHOO-XHDPSFHLSA-N 387.332 4.241 0 40 GIAB O=C(COc1ccccc1)NC[C@H](c1ccccc1Cl)N1CCCCCC1 27749338 JFFKKIAXJUDTMM-OAQYLSRUSA-N 386.923 4.452 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)CSc1nccn1-c1cccc(F)c1 27786533 KBRIQCNGNZQOSM-UHFFFAOYSA-N 389.883 4.416 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N1CCC[C@@H]1c1nnc2ccccn12 29076044 PHAXWEKHXWGXII-CYBMUJFWSA-N 395.513 4.200 0 40 GIAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1=NN(c2ccccc2)C(=O)CC1 32837293 LCKPFPXYBWYFSZ-MRXNPFEDSA-N 399.903 4.176 0 40 GIAB CCn1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cn1 36615791 QIVMUBZIWXPYQU-UHFFFAOYSA-N 386.459 4.075 0 40 GIAB Cc1c(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)oc2c(F)cccc12 39978537 FMMDEJSIFFDYDP-CQSZACIVSA-N 378.407 4.294 0 40 GIAB O=C(c1cc(-c2cccc3ccccc23)[nH]n1)N1CCN(C2CCCCC2)CC1 44838746 XZKQXJUMLDNOHH-UHFFFAOYSA-N 388.515 4.320 0 40 GIAB CC[C@@H](C)[C@@H](C)NC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 48363407 JUMAJEVJHWYVKK-CZUORRHYSA-N 397.548 4.198 0 40 GIAB Cc1cc(C(=O)N[C@H](C)Cc2c(F)cccc2F)c2nc3n(c2n1)CCCCC3 58406716 WQJVZVMBBJVSRH-CQSZACIVSA-N 398.457 4.105 0 40 GIAB COc1ccc(Nc2ccccc2C(=O)Nc2ccc(-n3ccnc3)nc2)cc1 60615578 MOWZPXBDNNKUAM-UHFFFAOYSA-N 385.427 4.272 0 40 GIAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n3cnnc23)cc1 64948918 HNCGTOJLPRLWSJ-UHFFFAOYSA-N 377.473 4.132 0 40 GIAB Brc1cccc(-c2nnc(Cc3nc(-c4ccccc4)no3)o2)c1 65185435 XNMGETDDJOQSSM-UHFFFAOYSA-N 383.205 4.140 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)N[C@@H](c1ccccc1)C(F)(F)F 69417674 VHQRCIKTLLEJIN-RDJZCZTQSA-N 381.398 4.019 0 40 GIAB CCCCO[C@H]1C[C@@H](N(C)C(=O)c2ccc3c(c2)CCN3C(=O)CC)C1(C)C 72310276 WPHRZCMTNGXULX-UXHICEINSA-N 386.536 4.042 0 40 GIAB CCc1cccc2cc([C@@H]3N4CCC[C@H](C4)c4nc5ccccc5n43)c(=O)[nH]c12 72389370 SOQNXZHHPATRIV-MZNJEOGPSA-N 384.483 4.180 0 40 GIAB CCN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)CCN2C(C)=O 95349411 DNDULXIZXVBUOI-UHFFFAOYSA-N 390.405 4.277 0 40 GIAB CN(C(=O)c1c[nH]c(=O)c(Cl)c1)c1nc2c(s1)C[C@@H](c1ccccc1)CC2 95958537 HKJOHMQLIDCEAY-ZDUSSCGKSA-N 399.903 4.034 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cn1)c1ccc(CNC(=O)C2CCCC2)cc1 95962655 VJJZBTZWSZGWIP-UHFFFAOYSA-N 392.286 4.447 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCC(Cc2ccccc2)CC1 96117401 HQUGRLBLOTWPLL-UHFFFAOYSA-N 389.499 4.081 0 40 GIAB O=C(NCCc1cccnc1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96154780 IGTBCDQQBQWLHT-UHFFFAOYSA-N 399.498 4.285 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4ccccc4F)C3=C(O)C2)cc1 102624578 DOBJQVRWNKWVDX-SZNDQCEHSA-N 390.418 4.491 0 40 GIAB COc1cc(NC(=O)c2ccn(-c3ccccc3F)n2)ccc1Br 173656961 BYPANEZCYVUFHK-UHFFFAOYSA-N 390.212 4.035 0 40 GIAB CC(C)c1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2cccs2)no1 219301007 ORJMRQYLQXAVOH-CQSZACIVSA-N 385.489 4.347 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224183251 WFLGYWREJCONOH-OAQYLSRUSA-N 398.572 4.421 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225128860 CNFHTDYLWBTSTB-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)C(C)C)c(Cl)c2)cc1 225215741 XUVWGUAWEFCNOX-CQSZACIVSA-N 394.924 4.224 0 40 GIAB Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc2sc(NN)nc12 226313724 BDDZMWONAMFQQJ-UHFFFAOYSA-N 390.896 4.340 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3)C(=O)[C@@H]2C1 408681947 JVZRRHYUVAIPJM-FUHWJXTLSA-N 394.858 4.438 0 40 GIAB O=C(NCCC1CCCCC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408709591 UQUMCGVKEIUNQI-UHFFFAOYSA-N 376.806 4.384 0 40 GIAB CC(C)n1ncnc1CNc1ccc(C(=O)N2CCCC[C@@H]2C)c(Cl)c1 518630821 BKRJUASBOCICDQ-AWEZNQCLSA-N 375.904 4.139 0 40 GIAB CC(C)[C@H](NCc1ncc(Cl)cc1Br)[C@H](O)c1ccccc1 527699378 FPWRHMOAIOQMAQ-DLBZAZTESA-N 383.717 4.345 0 40 GIAB Cc1cccc(C)c1Oc1ccccc1NC(=O)N1CC[C@@H](c2nc[nH]n2)C1 566144903 OJNWUSJEXCKZNI-MRXNPFEDSA-N 377.448 4.235 0 40 GIAB Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1OCC1CCOCC1 585083640 VBQPBYIGRMVZPK-UHFFFAOYSA-N 394.393 4.467 0 40 GIAB O=C(N[C@H]1C[C@@]1(F)c1ccccc1)N1CCC(c2ccc3cccnc3n2)CC1 656118576 MVEUJMZSDXQHMY-NZQKXSOJSA-N 390.462 4.156 0 40 GIAB Cc1cccc(-c2cncc(C(=O)N3C[C@H](C)C(=O)N(C)c4ccccc43)c2)c1 676180050 UZGYTLYDQWHBMM-KRWDZBQOSA-N 385.467 4.316 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3F)o2)[nH]n1 2037724447 VSCIBPNZJXSUHZ-GOSISDBHSA-N 396.466 4.402 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ncc(F)cc2F)CN1c1cccc(F)c1 2037988418 FMGUBWBFTIGOFG-OAQYLSRUSA-N 389.421 4.163 0 40 GIAB CCCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1Br 2087142524 YFQDLEZCUGSTGG-UHFFFAOYSA-N 384.295 4.347 0 40 GIAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 644958 SYDVHEKHGNTYQP-GOSISDBHSA-N 386.860 4.473 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 1001553 YCERDIGHBWKMAB-UHFFFAOYSA-N 391.905 4.475 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccco1 1364367 IYMLVFHCPVYBSK-UHFFFAOYSA-N 386.477 4.078 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 2634084 INJSKZNHOGNKME-OAHLLOKOSA-N 382.489 4.020 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCCc2ccccc21 3237118 UGEVSHQZWWZFSJ-UHFFFAOYSA-N 378.255 4.059 0 40 GIAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccccc1OC(F)F 3283727 BCFLCDCTZGNVTH-UHFFFAOYSA-N 389.276 4.102 0 40 GIAB CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3465686 QOKITWCLXCZDEL-UHFFFAOYSA-N 384.480 4.080 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NC1CCCC1 3515031 LGYJKHAHTHJYBT-INIZCTEOSA-N 392.528 4.474 0 40 GIAB CC(C)CCn1c(SCC(=O)NC(C)(C)C)nc2cc(Cl)ccc2c1=O 3529384 QGFKAZYSOURRLY-UHFFFAOYSA-N 395.956 4.103 0 40 GIAB CCOC(=O)n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc21 4243580 VBXBQTCRLGGIRW-UHFFFAOYSA-N 389.864 4.425 0 40 GIAB COc1ccc(CC(=O)NCCc2sc(-c3ccc(OC)cc3)nc2C)cc1 4358642 SARLRYNXKVOTKO-UHFFFAOYSA-N 396.512 4.037 0 40 GIAB CN(C)c1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1 4535259 FTTBXEPGYQATEV-UHFFFAOYSA-N 398.557 4.367 0 40 GIAB O=C(Nn1c(C2CC2)nc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1 4891376 JTQVGHWTMUZTEH-UHFFFAOYSA-N 381.435 4.325 0 40 GIAB Cc1ccc(NC(=O)NC(=O)CSc2nc(C)c(C)n2CC(C)C)c(C)c1 5152107 QFNRZFIWHHNYDL-UHFFFAOYSA-N 388.537 4.213 0 40 GIAB CC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@H]3C(=O)CC(C)(C)C[C@@H]3O[C@H]2C1 5551842 VZSHNZIJGWRJFJ-LGGPRVQUSA-N 398.499 4.277 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnc(Cc4cccs4)n3C)c[nH]c12 5579655 SFKFHYFIWZXXEK-UHFFFAOYSA-N 396.541 4.486 0 40 GIAB CCOc1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1 6176746 IBMFXQZKVBDUMB-UHFFFAOYSA-N 376.279 4.384 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCCCC1 6831403 FYESXADJXJJACB-UHFFFAOYSA-N 396.491 4.178 0 40 GIAB Cc1cc(C(=O)COC(=O)C2(c3ccccc3)CC2)c(C)n1CC(F)(F)F 6944149 NYYXPBBXKCJUPC-UHFFFAOYSA-N 379.378 4.125 0 40 GIAB C[C@H]1Cc2cc(-c3csc(-c4cccc(F)c4)n3)ccc2N1S(C)(=O)=O 7274043 AMTFGKJWZLYKQC-LBPRGKRZSA-N 388.489 4.327 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2CC)cc1 7639428 LPAQMBUCFXUGCN-UHFFFAOYSA-N 396.516 4.403 0 40 GIAB CCc1ccc(CN(Cc2cccnc2)C(=O)CCc2c(C)noc2C)cc1 7780138 ZNSNWRHDRSXQPE-UHFFFAOYSA-N 377.488 4.410 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)Cc1c[nH]c2ccccc12 8156273 LVROIQNKQVOKLU-UHFFFAOYSA-N 387.277 4.140 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@H]2CCCC[C@H]2C)cc1 8186043 UWQDUJHUASLMHI-UZLBHIALSA-N 396.487 4.021 0 40 GIAB COc1cccc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 8327850 UDTJILHCHMTANE-ZRDIBKRKSA-N 379.456 4.409 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)c(OC)c1 8342735 JDAYFRNBMZZRDN-XMMPIXPASA-N 375.468 4.461 0 40 GIAB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N2 8346040 XEHWEOYGTZAQSP-INIZCTEOSA-N 399.516 4.057 0 40 GIAB O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 8708650 UZSVCGAFIFRLFW-UHFFFAOYSA-N 382.426 4.007 0 40 GIAB C[C@H](NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1)C1CC1 9379269 PAVDAVJKSARDTE-INIZCTEOSA-N 397.482 4.070 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)CCC(=O)N2 9827757 WXVIAQAYFZYFCK-UHFFFAOYSA-N 381.819 4.440 0 40 GIAB CCOc1ccccc1-c1noc(COC(=O)CSc2ccc(F)cc2)n1 10190805 NFDGXKONSJDTQV-UHFFFAOYSA-N 388.420 4.110 0 40 GIAB O=C(CCCSc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 10217855 DFJVRZUPOUBPAS-UHFFFAOYSA-N 397.456 4.019 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2nc(N3CCCC3)sc2c1 10986133 JWXPKELYSURZAG-UHFFFAOYSA-N 391.500 4.344 0 40 GIAB COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC 11527884 OWIRYZYUBGOMDD-OAHLLOKOSA-N 399.487 4.114 0 40 GIAB COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1 13087024 FJNDONBFGMVFMC-OVCLIPMQSA-N 398.418 4.263 0 40 GIAB CC(C)(C)c1ccc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1 13145994 YBKZAOBJYQRIJK-KNTRCKAVSA-N 389.499 4.260 0 40 GIAB COc1ccc(-c2nnc3c4c5c(sc4ncn23)CC[C@@H](C)C5)cc1OC 13630079 MXGHULUWHXOTPY-LLVKDONJSA-N 380.473 4.148 0 40 GIAB COc1ccc2cc(CN(C)C[C@@H]3COc4ccccc4O3)c(Cl)nc2c1 14672840 VDKIRGCPFOTMBR-QGZVFWFLSA-N 384.863 4.169 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)nc2)cc1 14728955 DSHYXLUTHMDVJP-UHFFFAOYSA-N 397.519 4.013 0 40 GIAB Cc1cc2nc([C@@H]3CCCN3C(=O)CCn3ncc4ccccc43)[nH]c2cc1C 19125338 BRYLULOMADMRQD-NRFANRHFSA-N 387.487 4.283 0 40 GIAB COc1ccc(C(=O)N2CCC(c3cc4ccccc4cn3)CC2)c(OC)c1 19551890 MIAIZPQFVYBXPK-UHFFFAOYSA-N 376.456 4.272 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1CCCN1CCCCC1 19719653 CDTYMJFZZQCKPI-UHFFFAOYSA-N 381.499 4.368 0 40 GIAB O=C(NCCC1CCCC1)c1ccc([C@H]2CCCN(Cc3ccccn3)C2)nc1 19752750 WDHFUOBKQUVOGC-NRFANRHFSA-N 392.547 4.166 0 40 GIAB Cc1ccc(C(=O)NC(NCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1 20792655 QNUGYGAVKAFPGS-UHFFFAOYSA-N 390.327 4.336 0 40 GIAB CC(=O)N(c1nn(CN2CCC[C@@H]2c2cccs2)c(=S)s1)C1CC1 22608462 SAMODCWXJRJGBI-CYBMUJFWSA-N 380.564 4.045 0 40 GIAB Fc1ccccc1-c1ccc(CNC[C@H](c2cccs2)N2CCOCC2)o1 23247700 NWLDBTQZDTVGJM-LJQANCHMSA-N 386.492 4.310 0 40 GIAB Cc1cccnc1-n1c(S[C@H]2CCCCCC2=O)nc2ccccc2c1=O 24751510 FXQWJTYNKLNLHH-SFHVURJKSA-N 379.485 4.083 0 40 GIAB Cc1cccc(OCCC(=O)N(C)Cc2nc3ccccc3n2C(F)F)c1C 24873733 PRGZTLUOLQYPCT-UHFFFAOYSA-N 387.430 4.476 0 40 GIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)NCCc1ccccc1F 25928138 LMFPWEJDCFXXBZ-UHFFFAOYSA-N 382.460 4.136 0 40 GIAB COc1ccc2cc(CNC(=O)NC[C@@H](c3ccsc3)N(C)C)ccc2c1 26392293 ZYBSKZVUEQDNMD-FQEVSTJZSA-N 383.517 4.012 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)NCC3(N4CCN(C)CC4)CCCCC3)oc2c1 27580377 WITQXCRKBSDDFI-UHFFFAOYSA-N 397.563 4.038 0 40 GIAB Cc1cc([C@H]2CCCN2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)no1 27889007 AWLWUBXTLMSJOD-OAHLLOKOSA-N 378.354 4.389 0 40 GIAB O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)[C@@H]1CCCN1Cc1ccccc1 28242147 QZNHEFMWPFTKAI-FQEVSTJZSA-N 380.879 4.129 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2 31675659 XDNKCJIHADRIKX-UHFFFAOYSA-N 385.529 4.275 0 40 GIAB COc1ccc(/C=C/C(=O)N(Cc2ccc3cc[nH]c3c2)C2CC2)cc1OC 32124224 CABOYDKNPYFQNP-BJMVGYQFSA-N 376.456 4.390 0 40 GIAB biogenic Cc1ccc(Sc2ccc(NC(=O)[C@H]3CC(=O)N(C4CC4)C3)cc2)c(C)c1 32717061 STLCEASLYMBVOI-INIZCTEOSA-N 380.513 4.404 0 40 GIAB O=C(c1cccnc1SC(F)F)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 32882873 GEVYMPITIRASNK-LBPRGKRZSA-N 388.443 4.292 0 40 GIAB O=C(CCCc1cccs1)Nc1ccc(-n2cncn2)cc1C(F)(F)F 36392805 ZCUYOFMTBPRIHA-UHFFFAOYSA-N 380.395 4.309 0 40 GIAB O=C(O)c1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)ccc1Cl 37642016 OYHFPHWJPVZALY-UHFFFAOYSA-N 386.665 4.207 0 40 GIAB COc1cc(OC)c(C2=CCN(c3ncccc3C(F)(F)F)CC2)c(OC)c1 40087339 UBYSFOXHEKOKQH-UHFFFAOYSA-N 394.393 4.420 0 40 GIAB CCc1nc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)sc1C 40118964 KATONWSFMSTJLI-UHFFFAOYSA-N 385.489 4.379 0 40 GIAB Cn1cc(-c2nc(C(=O)Nc3ccc(Oc4ccc(F)cc4)nc3)cs2)cn1 40145313 WIBXQFLPJCPTBE-UHFFFAOYSA-N 395.419 4.122 0 40 GIAB CCc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(CC)cc4s3)CC2=O)cc1 40160298 IYOIBSIVKXOJGT-INIZCTEOSA-N 393.512 4.413 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)c(N)c2)ccc1Br 40297043 JCYQJMPUSNMBMU-UHFFFAOYSA-N 384.071 4.355 0 40 GIAB O=C(CCN1CCO[C@@H](c2ccc(Cl)cc2)C1)NCc1ccccc1Cl 48290511 LEESMWKMVPDASX-LJQANCHMSA-N 393.314 4.073 0 40 GIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC(F)F 48740333 IIKCZFZHMAWCHN-CYBMUJFWSA-N 383.391 4.403 0 40 GIAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccnn1C1CCCC1 57405658 VGBICOQAWBPTAC-OAQYLSRUSA-N 380.517 4.377 0 40 GIAB Cc1cccc(OCCNC(=O)N(Cc2cccnc2)Cc2ccccc2C)c1 57996772 DHAAULQJZXGKOQ-UHFFFAOYSA-N 389.499 4.489 0 40 GIAB Cc1c(NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 58166222 PCZJKDRDULQLCY-CQSZACIVSA-N 398.894 4.363 0 40 GIAB Cc1csc(-c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)n1 58264200 VEICZELPLRESKS-IBGZPJMESA-N 383.492 4.290 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1CN1CCSCC1 60220565 GXWQXNGOSFKKDY-UHFFFAOYSA-N 376.909 4.150 0 40 GIAB CCc1cc(=O)oc2cc(Oc3ccccc3S(=O)(=O)C(F)(F)F)ccc12 60355748 QEIOFTBRZKCPOE-UHFFFAOYSA-N 398.358 4.441 0 40 GIAB COc1ccc(OCc2nc(-c3cc4c(cc3F)NC(=O)CC4)cs2)cc1 63629966 WVVJBDKWVRZIBI-UHFFFAOYSA-N 384.432 4.422 0 40 GIAB O=C(NCCOc1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1 65992157 ZOCCWGPNBZEWEE-UHFFFAOYSA-N 388.511 4.247 0 40 GIAB COc1ccccc1NC(=O)CSc1cc(C)nc(-c2ccc(F)cc2)n1 67257110 ISWMPBGWCSQTQG-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB C[C@H](COCC(F)(F)F)NC(=O)N1CCC[C@H]1c1nc2ccccc2s1 67710741 WWHHQZOHOQLTGJ-YPMHNXCESA-N 387.427 4.110 0 40 GIAB COc1ccc(CN(C)C(=O)c2cccc3c4c([nH]c23)CCCC4)c(OC)c1 69873778 RNXGNEUEPVKEBU-UHFFFAOYSA-N 378.472 4.336 0 40 GIAB O=C(C1CC1)N1CCCCC[C@H]1C1CCN(c2cnc3ccccc3n2)CC1 69949904 QBVKFGOTFXHCIN-NRFANRHFSA-N 378.520 4.027 0 40 GIAB O=C(CCCc1nnc2ccccn12)Nc1ccc(Cl)c(C(F)(F)F)c1 72402241 LOAHJGUAUVIEKX-UHFFFAOYSA-N 382.773 4.363 0 40 GIAB CCO[C@H](C)c1noc(CN2C[C@H](c3ccccc3Cl)OCC2(C)C)n1 78824332 SHNVFCGKMYTACO-CZUORRHYSA-N 379.888 4.173 0 40 GIAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cc(F)c(F)c(F)c1F 84600172 REVAVAMOMNKOOE-UHFFFAOYSA-N 390.340 4.039 0 40 GIAB CC(C)c1cc(C(=O)NCCSCC(F)(F)F)c2cnn(C(C)C)c2n1 95455564 YGZQYHZKIVQVNE-UHFFFAOYSA-N 388.459 4.161 0 40 GIAB O=C(C[C@H]1CCCc2ccccc21)N1CCCN(C(=O)Oc2ccccc2)CC1 95953591 REWYLVQDINIROY-HXUWFJFHSA-N 392.499 4.230 0 40 GIAB O=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc(-n2cccn2)n1 95963463 NSQGPKKDCULNMY-UHFFFAOYSA-N 399.332 4.193 0 40 GIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3C2CCCCC2)CCO1 96223397 PLCXRNVPOAPKRP-CZUORRHYSA-N 379.526 4.026 0 40 GIAB CCCCn1c(SC(=O)c2ccccc2)ns/c1=N/C(=O)c1ccccc1 101385371 DPIGBBPGWVZZNH-XUTLUUPISA-N 397.525 4.418 0 40 GIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(F)cc1 102380209 YCSLYMRGRDIENH-NYYJTOMGSA-N 395.268 4.286 0 40 GIAB CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC 223315713 MDQKVFVXKVZZBV-HXUWFJFHSA-N 386.923 4.216 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223826091 WHLWZTGDHDPTKO-GOSISDBHSA-N 398.522 4.435 0 40 GIAB CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223980067 XMEAEJOZJDMXMH-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1C 224131917 XYAIWHULBYFTTR-NRFANRHFSA-N 394.559 4.344 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1Cl 224167408 MCAUHGSBQMCDLH-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224192325 VDOHZTNFVNINND-NRFANRHFSA-N 380.532 4.341 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c(OC)c1 224794115 YZXUWZQSCQSUDF-UXHICEINSA-N 395.484 4.177 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)ccc2C)cc1NC(C)=O 224870523 HKKUSHNUARYUBK-AWEZNQCLSA-N 392.546 4.023 0 40 GIAB CCOc1ccc(C(=O)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl 224980060 YTDRXUPVUBQJKY-QGZVFWFLSA-N 395.908 4.023 0 40 GIAB CN(c1ccccc1Br)S(=O)(=O)c1ccc2ccccc2c1 225050440 DVNKPDWJILPRNH-UHFFFAOYSA-N 376.275 4.427 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc3c(c2)CCCC3)cc1OCC 225087634 CVRAVVBMBVWXEY-UHFFFAOYSA-N 383.488 4.058 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2ccc(C(=O)O)o2)c1C 226355496 FRRGGFOYFARWAH-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB CC(C)c1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H](C)Nc3ncnn32)cc1 239611791 FEPAYXGJEZOWOQ-RYGJVYDSSA-N 375.476 4.060 0 40 GIAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)C3CC3)CC2)on1 257335509 YKLZTOKVBNWZGE-WKILWMFISA-N 382.508 4.363 0 40 GIAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cnn2ccccc12 518346357 FYATWISYCIEZEB-LJQANCHMSA-N 380.451 4.378 0 40 GIAB C[C@@H]1Cc2cc(-c3oc4c(c3CC(=O)O)c(=O)oc3ccccc34)ccc2O1 524731613 DTNFYSBHZYMITK-LLVKDONJSA-N 376.364 4.157 0 40 GIAB biogenic CCc1oc2ccccc2c1CC(=O)NC1(c2noc(C3CC3)n2)CCCC1 528766917 JMQQBVNDBMYNLZ-UHFFFAOYSA-N 379.460 4.384 0 40 GIAB O=C(NCCc1nc2cc(Cl)ccc2s1)c1ccc2c(c1)OCCCO2 530796718 FNAXYRBJLHIDMQ-UHFFFAOYSA-N 388.876 4.084 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@@H](Oc2ccncn2)C1 575608257 DVMOAESRFYEMTG-OAQYLSRUSA-N 387.483 4.069 0 40 GIAB COc1ccc(NC(=O)N2CCCC3(CC2)CC3)cc1OCc1ccncc1 626261270 QCJIWFDKNLIWNL-UHFFFAOYSA-N 381.476 4.467 0 40 GIAB O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC[C@H]1c1ccco1 677765461 NSMNXLLWCPNJCS-FQEVSTJZSA-N 393.487 4.277 0 40 GIAB COc1ccccc1NC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 646263 NKXSAAAEKLRIMO-INIZCTEOSA-N 388.729 4.158 0 40 GIAB COc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=S)N32)cc1 719863 NLCQAOVASXRPLR-DOTOQJQBSA-N 390.917 4.096 0 40 GIAB COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1OC 877449 OESAZSHLSOMJDT-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 904733 WJRGVAFGJHTCDV-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(C)nc2ccccc12 2633954 MGWBJWUBINIMIF-UHFFFAOYSA-N 376.456 4.464 0 40 GIAB COc1cc(C(=O)CSc2ccc(Br)cc2)cc(OC)c1OC 3242256 MBFQTPFVCKMOQY-UHFFFAOYSA-N 397.290 4.450 0 40 GIAB COc1ccc(-n2cc3c(=O)n(-c4ccccc4)nc(-c4ccccc4)c3n2)cc1 3326629 OEVKWVVSWHOFJX-UHFFFAOYSA-N 394.434 4.247 0 40 GIAB COc1ccc(OCCOC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 3352446 XBLAMEUZRGAAGS-UHFFFAOYSA-N 397.427 4.115 0 40 GIAB Cn1c(C(F)(F)F)ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1=O 3399249 QWKPRQCNVJCIQZ-UHFFFAOYSA-N 388.345 4.449 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1nnc(-c2cccs2)o1 3403889 IYVQYMYHRJPIHY-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB Cc1ccc2cc(CCNC(=O)c3cc(Cl)ccc3Cl)c(=O)[nH]c2c1 4225184 PRIRXECMPFYJBP-UHFFFAOYSA-N 375.255 4.116 0 40 GIAB O=C(Nc1ccccc1)N(Cc1nnc2n1CCCCC2)c1cccc(F)c1 4518099 MVUJQSXVGCFPIW-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1 4732819 BJTPECLTWYDSDL-OALUTQOASA-N 378.863 4.409 0 40 GIAB COc1cccc(C(=O)Nc2c(-c3cccs3)nc3ccccn23)c1OC 4790831 DYUGUFJVWSCSRU-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1 4816753 ISEWPZZTKZBPAM-UXHICEINSA-N 376.460 4.073 0 40 GIAB O=C(COc1ccccc1)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1 5259453 VBDQFVYPQXXBIC-UHFFFAOYSA-N 388.471 4.151 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccccc1Br)CC2 5389296 DWRNNDKGZWLZAX-LBPRGKRZSA-N 390.277 4.226 0 40 GIAB CCOc1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 6112825 VORUEYHYQPFRKH-UHFFFAOYSA-N 385.514 4.310 0 40 GIAB COc1cccc2cc(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c(=O)oc12 6174901 QWBNFZWTPPNBPO-UHFFFAOYSA-N 393.420 4.219 0 40 GIAB COc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1 6235379 IROOSZDNHNKPMO-UHFFFAOYSA-N 382.441 4.039 0 40 GIAB CCN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C1=O 6325790 BOGROZUJHOVUCG-OQLLNIDSSA-N 391.832 4.443 0 40 GIAB CCCCCn1nc(C(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O 6509548 BDODKIDXOMKSLK-UHFFFAOYSA-N 392.484 4.449 0 40 GIAB COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(C)cc2)cc1 6818790 ZORGCAZMYRVPMH-UHFFFAOYSA-N 381.501 4.313 0 40 GIAB CCOC(=O)c1ccc(N2COc3ccc4c(C)c(CC)c(=O)oc4c3C2)cc1 6900584 GVDOYCHAKMLGAE-UHFFFAOYSA-N 393.439 4.197 0 40 GIAB Cc1cccc2c(=O)[nH]c(CSc3nnc(-c4cccs4)n3C3CC3)nc12 7210400 BUPXJWJJJRFOSD-UHFFFAOYSA-N 395.513 4.179 0 40 GIAB Cc1nc(-c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)cs1 7438371 JCUYYECOYDZBAO-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 9062512 DSLMKOSKSYYMRQ-XCVCLJGOSA-N 386.820 4.419 0 40 GIAB C[C@@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N1CCCC1 9548597 UYXCSPLQBQAHGR-OAHLLOKOSA-N 378.501 4.476 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C)c3)cc2)cc1 10112388 IFKSILVVOFOWIK-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10339100 YSEFAFZPYZJOSA-UHFFFAOYSA-N 388.533 4.006 0 40 GIAB COc1ccc(CCNC(=O)CSc2c(C)c(C)cc(C)c2C)cc1OC 10560849 WPKWBONHRBPKCV-UHFFFAOYSA-N 387.545 4.388 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(F)cc1 10656494 FUZKSYCNVXENSF-FQEVSTJZSA-N 393.393 4.478 0 40 GIAB CCOC(=O)c1cccc(NC(=O)CSc2cc(-c3ccccc3)ncn2)c1 12016658 MSDPUMYPASVKQZ-UHFFFAOYSA-N 393.468 4.051 0 40 GIAB COc1ccc2cnc([C@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)cc2c1C 12187953 UHNOAMLDQRGROK-KRWDZBQOSA-N 391.471 4.437 0 40 GIAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3ccccc3)CC1)O2 12293356 GKHFHKBFACPTQC-PMACEKPBSA-N 387.907 4.033 0 40 GIAB CC[C@H](C)c1ccc(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 12424836 JIBQLMRLOLKJFA-XOBRGWDASA-N 397.496 4.429 0 40 GIAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1ccccc1I 12737037 SLERFFRADVVOOF-ZJUUUORDSA-N 397.178 4.142 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccccc1OC 12775942 OYULENBMJOSCFX-PGRDOPGGSA-N 395.503 4.117 0 40 GIAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCC(c2ccccc2)=N1 12780947 AHDTWZFGYKNNBB-QFIPXVFZSA-N 393.487 4.203 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2ccc(OC)cc2OC)ccc1OC(F)F 12798246 CSNHAHCTPYIQIZ-UXBLZVDNSA-N 393.386 4.356 0 40 GIAB COc1ccc(OC)c(NC(=O)CN[C@@H](C)c2cccc(C(F)(F)F)c2)c1 12864700 BAFWSQRYIPPPKP-LBPRGKRZSA-N 382.382 4.012 0 40 GIAB CC(C)[C@H](N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc2c(c1)OCCO2 12913287 FLIYCJZBJXVOGC-GOTSBHOMSA-N 394.515 4.108 0 40 GIAB CC(C)CNc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 13040117 PNLCVIHIIWCHPK-UHFFFAOYSA-N 393.578 4.443 0 40 GIAB Cc1ccccc1C(=O)Nc1cnc2sc3c(n2c1=O)CC[C@H](C(C)(C)C)C3 14291534 DYADQQFMPMUDCE-AWEZNQCLSA-N 395.528 4.468 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)c1C 14910498 GJSXWXCDCRRLKB-UHFFFAOYSA-N 394.475 4.137 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(Cl)cc(Cl)c1 15095374 SVONLORLTGJCFP-LBPRGKRZSA-N 375.259 4.407 0 40 GIAB COc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 15640455 UHROVXPJGMPKGC-UHFFFAOYSA-N 375.350 4.081 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1nc(-c2cccs2)ns1 15669646 JNTTWALUFGZJQJ-UHFFFAOYSA-N 396.291 4.047 0 40 GIAB CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)c(C)c1 16094686 VMVVRCRVOSLSCT-UHFFFAOYSA-N 383.263 4.036 0 40 GIAB COc1ccc(/C=C/c2nnc(NC(=O)COc3cccc(C)c3)s2)cc1 17249664 WFXMRDBNEANBLM-DHZHZOJOSA-N 381.457 4.043 0 40 GIAB Cc1cccc(-c2cc(CNCc3c(F)cccc3Cl)c3nnnn3c2)c1 19235299 CHJCEQYVMODDRZ-UHFFFAOYSA-N 381.842 4.182 0 40 GIAB CCc1nnsc1C(=O)Nc1nc(-c2c(C)n(C)c3ccccc23)cs1 19521911 HQKPDIXURMNEDX-UHFFFAOYSA-N 383.502 4.276 0 40 GIAB CCc1cc(C(=O)N2CCC[C@@H](c3cc(C(F)F)c4c(C)noc4n3)C2)on1 19522728 XOUJKTHXYWQJAQ-LLVKDONJSA-N 390.390 4.039 0 40 GIAB Cn1ncc(-c2csc(NC(=O)COc3ccccc3)n2)c1-c1ccccc1 19697070 ZQVXEAOBLYDUML-UHFFFAOYSA-N 390.468 4.228 0 40 GIAB CC(C)(C)c1csc(CCNC(=O)Cc2csc(-c3ccccc3)n2)n1 19715076 PJHXFIKZJPAYHI-UHFFFAOYSA-N 385.558 4.466 0 40 GIAB Cc1nc(C2CCN(CC(C)(C)C)CC2)ncc1C(=O)NCc1ccc(F)cc1 19766558 JOZCBVJZDRDGOV-UHFFFAOYSA-N 398.526 4.080 0 40 GIAB O=C1C[C@H](c2cc(F)cc(F)c2)Cc2nc(N3CCc4ccccc43)ncc21 20102062 GSONKVCJTBVUNJ-OAHLLOKOSA-N 377.394 4.362 0 40 GIAB COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1OC 20107297 DWMDMHXWJWHUBB-XMMPIXPASA-N 375.468 4.461 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(OC(C)C)cc1 20141860 SIQYJBCFXINIIT-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2ccc(F)cc2)ccc1Cl 20485634 NZLFUSNYSKFTIV-QGZVFWFLSA-N 379.815 4.452 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(I)cc2)c1C 20491391 OCEAVVMDIVBRJM-CYBMUJFWSA-N 395.240 4.314 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCSC2CCCCC2)cc1OC 20492869 VDFSFVJPNHGENN-AWEZNQCLSA-N 383.579 4.367 0 40 GIAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)CC)CCC3)cc1 21756662 DLMXRLNRDWHZKN-UHFFFAOYSA-N 386.517 4.129 0 40 GIAB CN(C)CCNCc1cc(Br)ccc1OCc1ccccc1Cl 22075491 IZLAPQKPXILJHA-UHFFFAOYSA-N 397.744 4.333 0 40 GIAB Oc1c([C@H](c2ccccc2F)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852099 ZDDZNWAQNUOGNK-INIZCTEOSA-N 398.463 4.471 0 40 GIAB O=C(CCc1ccccc1)N(CCn1cccn1)c1nc2ccccc2s1 23144722 LFYYEKANZLSEOT-UHFFFAOYSA-N 376.485 4.159 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(C)(C)C)cc1 23538849 ROLWNGHGHOHAOQ-KXCGHJCSSA-N 395.455 4.296 0 40 GIAB CNc1nc(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccccc12 24599170 BBDBKGMFPNGAKY-UONOGXRCSA-N 378.501 4.130 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nccn2-c2ccccc2C)cc1 26047214 DAYVWUPNOQUFCA-INIZCTEOSA-N 393.512 4.353 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2c(C)cccc2C)N2CCCCC2)cc1 27664537 LYHFHLOTJJKSQK-QFIPXVFZSA-N 380.532 4.334 0 40 GIAB Cc1ccc([C@H](CNC(=O)c2ccccc2Br)N2CCCC2)cc1 27794344 WQRWBQQKKCJDDG-IBGZPJMESA-N 387.321 4.324 0 40 GIAB Cn1c(CSc2ncc(C(F)(F)F)cc2Cl)nc2ccccc2c1=O 28072643 PZYTZNFPFULRDK-UHFFFAOYSA-N 385.798 4.293 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1nc(-c2ccccc2)oc1C)c1ccccc1 29165718 SDRPDQMCGPADSM-HXUWFJFHSA-N 377.488 4.463 0 40 GIAB O=C(CSc1ncc(Cc2ccccc2)c(=O)[nH]1)c1ccc2c(c1)CCCC2 30953030 RLJFUNXHIUSRDN-UHFFFAOYSA-N 390.508 4.215 0 40 GIAB CSc1ncc(C(=O)OCc2cc(-c3ccco3)on2)n1-c1ccc(F)cc1 32745294 OPFOIPDEVIZQMP-UHFFFAOYSA-N 399.403 4.338 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(Nc3ccc4nnc(C(F)(F)F)n4n3)cc2)C1 32932634 RHTTWUAQGZPRAQ-CYBMUJFWSA-N 390.413 4.119 0 40 GIAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc23)cc1 33249263 IYMSKPBMFZNQPN-UHFFFAOYSA-N 394.496 4.002 0 40 GIAB O=C(c1cc(=O)c2cc(Cl)cc(Cl)c2o1)N1CCOC12CCCCC2 35671090 MXVIORKZXGBSMS-UHFFFAOYSA-N 382.243 4.233 0 40 GIAB Cc1cccc(NC(=O)Cn2ccc(C(=O)Nc3cccc(C)c3C)n2)c1C 36617853 MWZDYVOSCSXNMV-UHFFFAOYSA-N 376.460 4.008 0 40 GIAB O=C(c1ccccc1Cc1ccccc1)N1CCC(c2nnc3ccccn23)CC1 39983233 FSUAEWZPCQFTPY-UHFFFAOYSA-N 396.494 4.340 0 40 GIAB CC(=O)Nc1ccc(NCC(=O)NCc2ccc(Cl)cc2)c(C(F)(F)F)c1 40061264 PDAUXJKVLVCKHU-UHFFFAOYSA-N 399.800 4.046 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@H](C)Cc2ccccc2Cl)CC1 40112138 IBZHAKGWQWKNKR-QGZVFWFLSA-N 398.934 4.248 0 40 GIAB O=C(O)c1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1 40267726 MFPMLHLUEGMEGC-HNNXBMFYSA-N 394.358 4.136 0 40 GIAB COc1ccccc1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1 42742826 NPXYVMYJAVPVOB-UHFFFAOYSA-N 399.878 4.308 0 40 GIAB Cc1ccccc1CN1CCC(NC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 45438897 UDOJDANEBBAALC-MJGOQNOKSA-N 397.485 4.380 0 40 GIAB CCc1ccc2oc(-c3cc(N4C[C@@H](C(=O)OC)CC4=O)ccc3Cl)nc2c1 45887614 ZGCJHITZPISQBP-ZDUSSCGKSA-N 398.846 4.237 0 40 GIAB COc1ccc(C2=CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1 47554453 BENNWZMLJISDNS-UHFFFAOYSA-N 377.419 4.154 0 40 GIAB CCOC(=O)N[C@@H]1CCCN(C(=O)c2oc3c(ccc4ccccc43)c2C)C1 53547442 BNTHXLCISFGSHM-MRXNPFEDSA-N 380.444 4.245 0 40 GIAB Cc1cc(C)c2c(CN3CCN(c4ccc(F)cc4)CC3)cc(=O)oc2c1C 54105882 OSFIKTJWYNHVNE-UHFFFAOYSA-N 380.463 4.180 0 40 GIAB biogenic CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2cccc3ccccc23)cn1 56649504 WRBSZFYYQQVNBP-LJQANCHMSA-N 395.484 4.007 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccsc2c1=O 57425119 DXQGOBILMLBAPY-UHFFFAOYSA-N 393.921 4.252 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccsc2c1=O 57426414 MWHZDCCSZAGKIO-UHFFFAOYSA-N 391.493 4.128 0 40 GIAB C[C@@H](NC(=O)c1csc(-c2ccco2)n1)c1cccc(N2CCCC2=O)c1 65831324 LSXIQRMXGDWRAK-CYBMUJFWSA-N 381.457 4.021 0 40 GIAB CCCn1c(SCc2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 67258671 XOOWWABPCHAWFG-UHFFFAOYSA-N 393.512 4.226 0 40 GIAB Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)cc1 67297991 AIKURJZWSXUCPT-QOCHGBHMSA-N 377.425 4.388 0 40 GIAB CC(C)(O)C(=O)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72350131 SDLBLTUZBWLCSU-HNNXBMFYSA-N 392.421 4.244 0 40 GIAB CCC(CC)[C@@H]1C[C@@H](NC(=O)Cc2csc(-c3ccc(C)o3)n2)CCO1 95465799 AXRLGFQUYAQFGS-YJBOKZPZSA-N 376.522 4.354 0 40 GIAB C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@@H]1CCCO1 95975693 BPRJHZSGPITZSU-UFBFGSQYSA-N 397.191 4.037 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1cccc(C(F)(F)F)c1 96118421 QVDIZRKTVBZTTM-UHFFFAOYSA-N 375.350 4.257 0 40 GIAB COc1cccc(-c2ccc3c([C@@H]4CCCN4Cc4ccncc4)nnn3c2)c1 96156569 SEUNLFWYSOAHBU-NRFANRHFSA-N 385.471 4.137 0 40 GIAB CC[C@](Br)([C@@H](O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC 96521627 HDRXAEGQRPGRFR-ZWKOTPCHSA-N 397.334 4.323 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)NCc2ccccc2)c1 100426085 GXURTKZQJRVAOV-VXKWHMMOSA-N 391.515 4.020 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 104124510 HPVPBOWZRFLBIA-BPQOCRPUSA-N 388.939 4.133 0 40 GIAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCC[C@H]1C 108838682 FMFJNFIDEHMIKY-YWVKMMECSA-N 393.698 4.140 0 40 GIAB Cc1ccc(-c2oc(/C=C\C(N)=O)cc2Br)c(Br)c1 208755451 DXBQJIBMBXBMNM-HYXAFXHYSA-N 385.055 4.279 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1 216473185 SEUNZQLPCOLZTM-HUUCEWRRSA-N 389.517 4.461 0 40 GIAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220533403 YOWHYZDYEGAMRT-LJQANCHMSA-N 388.533 4.104 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222949040 PQNKTEAJRBSQDE-JOCHJYFZSA-N 394.559 4.470 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223141886 AOPOWEWVYPLUMP-OALUTQOASA-N 398.522 4.317 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225157427 XRKCUFHDCUQBQE-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c(C)c1 225288856 DMZUZWFMBJPVNW-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(C)=O 225629901 DYODUMBWNFMTGT-UHFFFAOYSA-N 378.519 4.093 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225719787 MYINQPQBTRLDRU-NRFANRHFSA-N 396.531 4.014 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC[C@H](C)C1 225831440 SEBNQZKMUFLESD-BTYIYWSLSA-N 377.481 4.184 0 40 GIAB O=C(c1n[nH]c2ccccc12)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257240739 HUYHMCFHNDPZNF-QGZVFWFLSA-N 386.455 4.162 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299845221 DGABKXLVXPYZII-MRTJDRMOSA-N 392.580 4.478 0 40 GIAB CCCCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CC 408560563 DJKBMOFGZPVFBR-UHFFFAOYSA-N 386.443 4.390 0 40 GIAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1 408561368 IKNPAQARRFBGCS-UHFFFAOYSA-N 388.496 4.290 0 40 GIAB CC(C)C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 408626919 JLDRXRPXVAZNCO-UHFFFAOYSA-N 389.864 4.323 0 40 GIAB CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 408629165 NHTICNAUAYYQBL-CYBMUJFWSA-N 386.517 4.259 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)cc1C 408930210 UCTTZUGBLZFKLW-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)c1 409107884 XODWQROALRQWCS-UHFFFAOYSA-N 396.516 4.341 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2[C@H](c2cnn(C)c2)C1 575618333 GZWNXUUTNMZMMA-SFHVURJKSA-N 396.878 4.262 0 40 GIAB CCCCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccs1)C2 585107111 PMPLNUGLDKNYFZ-QFIPXVFZSA-N 392.528 4.295 0 40 GIAB CC(C)n1cc([C@@H](C)NC(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cn1 602315918 ITIUWXRACPTHKB-CQSZACIVSA-N 392.450 4.056 0 40 GIAB O=C([C@H]1C[C@H]1c1ccccc1OC(F)(F)F)N1CCc2ccc(O)cc2CC1 607385413 RQEKEEJKKCFGRX-ROUUACIJSA-N 391.389 4.022 0 40 GIAB COc1ccc(/C=C/C(=O)NC[C@@H](c2ccsc2)c2ccco2)cc1OC 618257526 YZHCCYFUTHWWCB-JKNJVXJCSA-N 383.469 4.320 0 40 GIAB Cn1cc(CN[C@@H]2CCc3[nH]c4ccc(Cl)cc4c3C2)c(-c2cccnc2)n1 647228831 WYCHLDPXSJPDGJ-QGZVFWFLSA-N 391.906 4.264 0 40 GIAB C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 828213 GPLJXHWPKSSUNY-CBGCIVQGSA-N 379.459 4.469 0 40 GIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)c(=O)[nH]c2c1 1358621 BOBIXKFHPKKBLN-UHFFFAOYSA-N 390.414 4.411 0 40 GIAB COc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c(OC)c1 1406562 QREFYVNBOACANW-INIZCTEOSA-N 399.497 4.140 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2ncnc3sc(C)c(C)c23)cc1 2619333 PDJBREIFXBHQGZ-CYBMUJFWSA-N 387.530 4.114 0 40 GIAB O=C(Nc1ccc(F)cc1)c1sc(N2CCOCC2)nc1-c1ccccc1 2705614 YPRRZIJBSILGGN-UHFFFAOYSA-N 383.448 4.038 0 40 GIAB O=C(Nc1ccc(F)cc1)c1sc(=S)n2c1[nH]c(=O)c1sccc12 2956408 MOUADVRPHRKTIP-UHFFFAOYSA-N 377.447 4.025 0 40 GIAB CCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 4132690 JGESHCGXSJVJQI-UHFFFAOYSA-N 397.544 4.415 0 40 GIAB O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccn1 4245534 LCSLKNWMYOONQH-OAQYLSRUSA-N 388.423 4.136 0 40 GIAB Cc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)cc1 4392412 UWDXLFOYWBHGTB-UHFFFAOYSA-N 390.505 4.087 0 40 GIAB Cc1cc(C)cc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)c1 4571975 NZTANZPKFFNERT-VRZSJZFSSA-N 377.440 4.232 0 40 GIAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccn1 4697582 VFVLWHDKTBYUNI-OHUMZHCVSA-N 380.447 4.325 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1 4888228 FLWNNCHEZSNOBO-IHWFROFDSA-N 381.451 4.173 0 40 GIAB CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3CC)CC2)cc1 4888463 BLECOQMKCHZOBE-UHFFFAOYSA-N 395.503 4.074 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 5194954 BPILGBQFBWGEHV-LLVKDONJSA-N 382.222 4.060 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)=O)cc2)sc(C)c1CC 5654255 JSFHAPZGIHKQOV-UHFFFAOYSA-N 389.473 4.016 0 40 GIAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(N2CCCCC2)cc1 6097844 KCNKEVRJUYNVEQ-INIZCTEOSA-N 399.564 4.114 0 40 GIAB CC(C)N(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(C)C 6327464 BBECFMBMLJKPSO-DHDCSXOGSA-N 380.897 4.022 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCCCC)cc2)C1=O 6650954 AAAGAINURYGNLT-LGMDPLHJSA-N 391.489 4.245 0 40 GIAB Clc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl 7541405 VIMOXBPEQPXMLK-UHFFFAOYSA-N 394.331 4.241 0 40 GIAB C[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2 7735678 HLIOXLPRMNZDNE-CQSZACIVSA-N 380.469 4.001 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1C 7929543 HGBZAHBNBFWQOV-FLVLUOKASA-N 377.440 4.232 0 40 GIAB C[C@@H](NC(=O)CSc1nc(O)c2ccccc2n1)c1ccc2ccccc2c1 7943101 JLMXWQBIMURFCE-CQSZACIVSA-N 389.480 4.458 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 7975596 DBXBDSXNQCPZJM-UHFFFAOYSA-N 384.379 4.274 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2SC)C(C)C)cc1 7980986 OJLXEZHSIJBWPY-IBGZPJMESA-N 386.517 4.200 0 40 GIAB COc1cc(C(=O)Nc2ccc(C)cc2O)ccc1OCc1c(C)noc1C 7990269 FPJLOMYJMOSSRV-UHFFFAOYSA-N 382.416 4.145 0 40 GIAB Cc1cccc(N2CCN(C(=O)NCC34CC5CC(CC(C5)C3)C4)CC2)c1C 8394908 GJPXYAFGCVJERI-UHFFFAOYSA-N 381.564 4.351 0 40 GIAB CC(C)N(C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)C(C)C 8942670 FDYSUUVZEFHNAX-UHFFFAOYSA-N 377.554 4.275 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1csc(NC(=O)Nc2ccccc2)n1 9317223 KIELOTUNMHSWAV-ZDUSSCGKSA-N 378.457 4.379 0 40 GIAB Cc1cccn2cc(COc3ccc(C(=O)N4CCc5ccccc5C4)cc3)nc12 10356046 YFJIKMBGXRDPIM-UHFFFAOYSA-N 397.478 4.420 0 40 GIAB Cc1cc(C)c(CNC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(=O)[nH]1 10458616 SXYPRUYGQZKZON-HXUWFJFHSA-N 378.497 4.142 0 40 GIAB C[C@@H](NC(=O)c1nccc2ccccc12)c1nc(-c2ccc(Cl)cc2)n[nH]1 12114705 FIFHZXPBVBVJDB-GFCCVEGCSA-N 377.835 4.164 0 40 GIAB Cc1sc2nc(CN3CCC(c4nc5ccccc5o4)CC3)nc(N)c2c1C 12516429 IZZHBJBZNXPXNY-UHFFFAOYSA-N 393.516 4.411 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc(OC)c1C 12536861 GJSNSGOVOIAZQP-UHFFFAOYSA-N 382.504 4.275 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1occc1Br 12654815 FVEGVCSLFVQHMY-UHFFFAOYSA-N 396.628 4.018 0 40 GIAB Cn1c(SCc2c(F)cccc2Cl)nnc1[C@H]1COc2ccccc2O1 12785603 ULYLMWMMSZXLIQ-MRXNPFEDSA-N 391.855 4.412 0 40 GIAB CC(C)[C@@H](N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc2c(c1)OCCO2 12913282 FLIYCJZBJXVOGC-PKTZIBPZSA-N 394.515 4.108 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccc(Br)o1 12996289 JDRMTOKWGVBCCF-UHFFFAOYSA-N 391.246 4.353 0 40 GIAB CC1(C)CC(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC(C)(C)N1 12998280 YTKLCYGSZZVXEQ-UHFFFAOYSA-N 382.479 4.096 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CCCCN1C(=O)c1cccs1 13022494 WJWRXOGZQOPOII-AWEZNQCLSA-N 398.406 4.280 0 40 GIAB Cc1oc2cc(OCCN3C[C@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccccc1 13608818 NLZHDFGZAXBXGB-CALCHBBNSA-N 393.483 4.256 0 40 GIAB biogenic CCc1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 13714267 CZUVPKDFBXSMJM-SFHVURJKSA-N 394.924 4.086 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C)c1ccccc1 15018985 KFWSEPYFNITILS-AWEZNQCLSA-N 392.484 4.198 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 15269691 DKFMFXPSWRDTNF-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3CC3CCCCC3)n2)cc1 15675552 XIUATWQWTULLRV-FQEVSTJZSA-N 377.492 4.448 0 40 GIAB biogenic,in-vitro COc1ccc([C@H](CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCC2)cc1 17911667 FFEPXNGDHQCIAW-FQEVSTJZSA-N 396.462 4.456 0 40 GIAB CCc1nn(C)c(C(=O)N[C@@H](Cc2ccsc2)c2nc(C)c(C)s2)c1C 19521049 PZECVRYEFSCJRO-INIZCTEOSA-N 388.562 4.140 0 40 GIAB Cc1cc2cc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc(Cl)c2o1 19661987 JNBQYXJCWQZGQY-UHFFFAOYSA-N 395.839 4.336 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cccc([C@H]4CCc5nncn5C4)c3)coc2c1 19699101 XAPNBTLLMLDZOV-KRWDZBQOSA-N 386.455 4.244 0 40 GIAB Fc1ccccc1N1CCN([C@@H]2CCCN(Cc3c[nH]c4ccccc34)C2)CC1 19740920 UKEAKKWVVWWOMX-HXUWFJFHSA-N 392.522 4.094 0 40 GIAB c1csc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1 19891172 DWFZMWWDMDYZRG-UHFFFAOYSA-N 386.436 4.468 0 40 GIAB COc1ccc(CCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 20454852 LEZPWIJPDGCPQB-UHFFFAOYSA-N 380.532 4.290 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)nn12 20609732 LOOLVHJQLICFLQ-UHFFFAOYSA-N 381.436 4.197 0 40 GIAB Cc1nc(NC(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)sc1C 20718718 CEGITUSLPZZYMV-SFHVURJKSA-N 377.469 4.096 0 40 GIAB COc1ccc2nc(-c3nn4c(-c5sccc5C)nnc4s3)ccc2c1 20731361 OAQTUUWLOZDYKO-UHFFFAOYSA-N 379.470 4.447 0 40 GIAB Cc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 20733233 AQTAWNQCDZPKGU-HXUWFJFHSA-N 383.879 4.078 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)C1 22190080 CTMBAUIUHZXPDL-QZTJIDSGSA-N 377.488 4.120 0 40 GIAB CC1CCN([C@@H](CNC(=O)N2CCc3sccc3C2)c2cccs2)CC1 22388818 WNENOVFOYHFXDO-KRWDZBQOSA-N 389.590 4.351 0 40 GIAB Clc1cc(CSc2nnc(-c3cccnc3)o2)cc2c1OCCCO2 22988027 KNEXJLPRBOIXOX-UHFFFAOYSA-N 375.837 4.239 0 40 GIAB O[C@](c1ccccc1)(c1ccc(F)cc1)[C@H](c1ccccc1)N1CCOCC1 26568984 HLARMCFCXXGSBI-BJKOFHAPSA-N 377.459 4.135 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1C(C)(C)C 27912614 FBZOHSMQGDBPSG-UHFFFAOYSA-N 385.460 4.187 0 40 GIAB CN(Cc1nc2ccccc2[nH]1)C(=O)CCc1ncc(-c2c(F)cccc2F)o1 29333064 GZXMGKILVMIVJQ-UHFFFAOYSA-N 396.397 4.087 0 40 GIAB COc1cc(OC)c([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc1OC 31819763 IGNLSJVLQWHGJJ-OAHLLOKOSA-N 379.416 4.022 0 40 GIAB O=C(CCCCc1nc2ccccc2s1)Nc1ccnn1Cc1ccncc1 32722355 FWXYWJQCSIFEBN-UHFFFAOYSA-N 391.500 4.288 0 40 GIAB Cc1cnc(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cn1 32900694 XGDSBUSJBFKBGD-UHFFFAOYSA-N 392.587 4.055 0 40 GIAB O=C(COc1ccccc1-c1noc(-c2cccc(Cl)c2)n1)N1CCCC1 33325101 YIUNADGWPZPTOK-UHFFFAOYSA-N 383.835 4.058 0 40 GIAB O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)N1CCCC1 35289103 WBZYIRYSLIKVAZ-UHFFFAOYSA-N 390.921 4.121 0 40 GIAB COc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 36246162 SLAMVJWGSGYVGJ-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 36630749 WDYFCXBJIUVSMO-ZDUSSCGKSA-N 397.500 4.458 0 40 GIAB CSCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 38528849 XVPHAVLGYDEOAF-OAQYLSRUSA-N 385.485 4.122 0 40 GIAB CCOc1ccccc1-c1noc(CSCC(=O)N[C@H]2CCCC[C@H]2C)n1 40067478 UVDHEXVYCSCJFX-ZBFHGGJFSA-N 389.521 4.063 0 40 GIAB Cc1cc(OC(=O)Cn2c(C)nc3ccccc3c2=O)c(C(C)C)cc1Cl 40069573 MGEHFCBLRZHEOC-UHFFFAOYSA-N 384.863 4.396 0 40 GIAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 47156148 AFZYUGARQVYEBM-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB Cc1noc(C)c1S(=O)(=O)N(C1CC1)[C@H](C)c1cccc(C(F)(F)F)c1 54420404 QUEVXNFYRMTLJC-LLVKDONJSA-N 388.411 4.225 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2Cc2nc(-c3cccs3)oc2C)cc1 58023287 QPUYKVSBFRMESY-SFHVURJKSA-N 397.500 4.323 0 40 GIAB CCc1nnc2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3n12 64949097 MWMYWJRRFWAILA-UHFFFAOYSA-N 397.891 4.224 0 40 GIAB Cc1ccc(-n2nnnc2SC[C@@H](O)c2ccccc2C(F)(F)F)c(C)c1 69414739 IHHHWBSLSHEPLT-MRXNPFEDSA-N 394.422 4.124 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@@H]2CCCN(Cc3cccc(F)c3)C2)no1 72351300 HLQONTWBZHGQLR-QGZVFWFLSA-N 385.483 4.256 0 40 GIAB Cc1cc(Oc2ccccc2)nc([C@@H]2CCCCN2C(=O)c2coc(C)n2)n1 72384491 NSJKNDCCFOIBEN-SFHVURJKSA-N 378.432 4.241 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)/N=c1/ccc(-c2ccccc2)n[nH]1 79055693 CSGQDLBGZXDKSN-UHFFFAOYSA-N 390.443 4.389 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccc(N4CCOC4=O)cc3)sc2n1 84114799 GXCJTGFESDDSMM-UHFFFAOYSA-N 381.457 4.430 0 40 GIAB CCN(CC(F)(F)F)C(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 84765707 MTWTUHALYNGVLQ-SFHVURJKSA-N 375.394 4.405 0 40 GIAB CC(C)(C)C(=O)Nc1nc(-c2ccc(Br)cc2)c(CC(=O)O)s1 85397391 BGDTZSKBFCRFGL-UHFFFAOYSA-N 397.294 4.184 0 40 GIAB O=C(c1cc(-c2ccccc2)on1)N1CCC(CSc2ccccn2)CC1 90608054 GRMOBEODLWWXED-UHFFFAOYSA-N 379.485 4.381 0 40 GIAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc([S@](C)=O)cc2)c1 95947551 NXQOULYOWYBRDW-MUUNZHRXSA-N 395.528 4.468 0 40 GIAB CC(=O)N[C@@H](C(=O)Nc1ccc(Oc2ccnc3ccccc23)c(F)c1)C(C)C 95958986 HHUGLCFIPHPZON-OAQYLSRUSA-N 395.434 4.265 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC(c2nnc(-c3ccsc3)o2)CC1 96096590 JSLMVYDXVALBKU-UHFFFAOYSA-N 387.892 4.400 0 40 GIAB O=C(Nc1ccc(N2CCCCC2=O)cc1)c1cc(Br)cs1 96103526 XHAWYHCGPVZRAR-UHFFFAOYSA-N 379.279 4.280 0 40 GIAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCC(N3CCCC3)CC1)n2C 96146410 BEUXSVVIIOUYGI-UHFFFAOYSA-N 392.547 4.414 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(Cc1cccc(OC(F)(F)F)c1)C=C2 96231616 DBUYGZSVMIPSPF-UHFFFAOYSA-N 393.361 4.158 0 40 GIAB CN1c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C(=O)N2CCCC[C@@H]21 97125622 XMYXCTRIZVEPFI-GOSISDBHSA-N 387.842 4.133 0 40 GIAB CCN1c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2C(=O)N2CCCC[C@@H]21 97137871 UISRXVBTNGNVHM-OAQYLSRUSA-N 377.488 4.348 0 40 GIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c12 103471993 IBDNXGLAJIODLW-TUUVXOQKSA-N 378.476 4.091 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@H]2C1 136534642 FPXOCIURGCVJDN-RTWAWAEBSA-N 388.467 4.401 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc4ccccc4c3)n2)c1 219033066 IIJGIOIMRRQCRP-INIZCTEOSA-N 387.439 4.282 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 219361443 POFGFFDDLQYOKQ-MOPGFXCFSA-N 387.476 4.137 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCS[C@@H](c3cccs3)CC2)[nH]n1 219503071 IURAFUXHPWFFBC-LJQANCHMSA-N 399.541 4.467 0 40 GIAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)[C@@H]3C[C@H]4C=C[C@H]3C4)C2)n1 220814074 GFNNQHQKCPKIRA-CGBFIWBNSA-N 377.488 4.038 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)s2)cc1 222594700 CFJRABIRYFXVTP-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1C(C)C 223305388 KRIVJEHMIOMHNS-WMQCIHAUSA-N 398.576 4.232 0 40 GIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1C 223456761 BYCZVCHJOLRPCR-SFTDATJTSA-N 391.544 4.088 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223830653 KMQKYUUUBXCMRX-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1 224162444 MRKDNLURYBBRDW-AKGOGDBKSA-N 392.430 4.375 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccccc1C(C)(C)C 224167471 ZDSJJKDIIORXDK-LJQANCHMSA-N 397.515 4.481 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224986384 LSEUNHWBGLIFHB-QFIPXVFZSA-N 396.506 4.234 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225011012 PPQDMRKUEHBJDG-SJORKVTESA-N 386.923 4.215 0 40 GIAB CC[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(S(C)(=O)=O)cc1 225222970 XCFUYYPMPWBPEF-HXUWFJFHSA-N 385.529 4.169 0 40 GIAB COc1ccc(C(=O)N2CCS/C2=C/c2nc3ccccc3n2C)cc1C 225236867 GLQDFTVWLDULBZ-DEDYPNTBSA-N 379.485 4.078 0 40 GIAB Cc1cc(CCCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)on1 244933328 CMHLHWGMCSMLSN-UHFFFAOYSA-N 380.288 4.383 0 40 GIAB Cc1noc([C@H]2CN(C(=O)/C=C\c3cc(F)ccc3F)C[C@H]2c2ccccc2)n1 253473066 RFDMRRISMJDAEQ-DBRSDMAZSA-N 395.409 4.079 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@@H](C2)N(Cc2ccc(F)cc2)C(=O)c2cccn23)s1 306131078 JVYXNAJAEQDNCF-LEWJYISDSA-N 395.503 4.079 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)cc1 408681806 JNXYCNQQUYNOTL-VQTJNVASSA-N 388.467 4.347 0 40 GIAB CCCSc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408751010 VIWAIRCCKGFGJM-KUDNYVPYSA-N 388.514 4.260 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 409004095 WNMSGDSQHCIBLT-UZLBHIALSA-N 384.476 4.283 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409203933 ZGOUXCFXBXQIRR-MDWZMJQESA-N 388.272 4.373 0 40 GIAB CC1(C)CN(c2ccc(Cl)cc2)CCN1C(=O)c1coc(-c2cccnc2)n1 585110283 PEBMXDVREZXMDE-UHFFFAOYSA-N 396.878 4.131 0 40 GIAB C[C@@H](C(=O)NCC1(c2cccc(OC(F)(F)F)c2)CCC1)c1ncccc1F 655254653 OGVRZPCZAGXJOZ-CYBMUJFWSA-N 396.384 4.461 0 40 GIAB CC(F)(F)c1ccc(CNC(=O)NC[C@@H](O)c2cccc3ccccc23)cc1 1251487881 JQCFQDYRFZVAPR-HXUWFJFHSA-N 384.426 4.484 0 40 GIAB COc1cccc2c1[C@@H](C(=O)N1CCOc3c1cccc3C(F)(F)F)CC2 1530570510 WGPQCQZOWKPJTG-ZDUSSCGKSA-N 377.362 4.169 0 40 GIAB COc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)c(OC)c1 1888976931 NUNAJJUWFQDTCP-UHFFFAOYSA-N 394.475 4.266 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(I)cc1 683027 OBFABMKTTRUDMI-GFCCVEGCSA-N 381.213 4.006 0 40 GIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)o2)c1 865452 LPJSBIIDKLYHDV-UHFFFAOYSA-N 382.485 4.473 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1Cl 1221536 BDRNCXWBBHUMHV-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1 1363204 DTNKRESUXLDMBA-UHFFFAOYSA-N 381.863 4.324 0 40 GIAB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1C1CCCCC1 2248983 UUWQFDYIKWGQAV-UHFFFAOYSA-N 377.492 4.344 0 40 GIAB CCN(CC)CCNc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 2296154 ILOAGDMTKLORQP-UHFFFAOYSA-N 399.564 4.153 0 40 GIAB CC(C)(C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 2475878 JIXDCQSAGJBMPA-WPRPVWTQSA-N 390.793 4.318 0 40 GIAB C[C@@H](NC(=O)c1sc2cccc(OC(F)F)c2c1Cl)[C@H]1CCCO1 2790964 YYQPICOKVBVKLV-RKDXNWHRSA-N 375.824 4.453 0 40 GIAB Cc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cc(C)ccc3C)c2C)c1 2791840 BRSFOMWZNOYYBE-UHFFFAOYSA-N 383.517 4.274 0 40 GIAB CCn1ncc(-c2ccnc3cc(C(=O)Nc4cccc(Cl)c4C)nn23)c1C 2798128 ASWKXNJLKYMJPR-UHFFFAOYSA-N 394.866 4.135 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)cc(C(=O)OC)c1 4666144 FAWMTAYSZSOSBS-UHFFFAOYSA-N 389.407 4.179 0 40 GIAB Cc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1 4723809 VGDJOTARCYIDHJ-UHFFFAOYSA-N 397.482 4.499 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1 4861134 UBGGNEXAWMRXAJ-UHFFFAOYSA-N 386.477 4.078 0 40 GIAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(C)ccc3C)C[C@H]21 4957104 YEWIKRXSSXTQFP-OAQYLSRUSA-N 391.515 4.277 0 40 GIAB CCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 5120504 PMSFTOCRSVEYCB-SWDTZWKESA-N 392.499 4.121 0 40 GIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1ccccn1)c1ccccc1 5225523 MLQXSTXSMQIPSR-MRXNPFEDSA-N 391.496 4.303 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)n1cnc2ccccc2c1=O 5266832 AOMBUYRWYIGVGP-MRXNPFEDSA-N 376.243 4.293 0 40 GIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 5478085 PQCZKZKPCUTBEI-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(=O)O 5899413 MKTDFWMEOPZGJT-SOFGYWHQSA-N 395.267 4.218 0 40 GIAB COc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)C(C)C 6357770 VDMHYDCZQBAYPA-UHFFFAOYSA-N 391.265 4.305 0 40 GIAB COc1ccc([C@@H]2NC(SC)=NC(C)=C2C(=O)Nc2ccccc2C)cc1 6861080 HHOPPGKYQRYTHS-IBGZPJMESA-N 381.501 4.280 0 40 GIAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2cccs2)c(OC)c1 7601428 GUDQWBSZNKVJQT-UHFFFAOYSA-N 390.534 4.286 0 40 GIAB CC(C)Cc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1 7875341 HYEJCFTXTZWQEJ-JTSKRJEESA-N 395.547 4.298 0 40 GIAB COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)ccc1OCc1ccccc1F 8113906 MOCNMFCOHPHXDR-PDGQHHTCSA-N 394.446 4.379 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)cc1 8287901 UDJFMUZVXHWSKB-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C)c3C)C(=O)[C@@H]2C1 8434399 UNBADMJHQLFHAW-IEBWSBKVSA-N 388.467 4.401 0 40 GIAB Cc1cccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccccc2C)c1 8476539 QTVXLCFHMIOHPV-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CC1CCN(c2ccc(NC(=O)COc3ccc4ccc(=O)oc4c3)cc2)CC1 9344652 QAXQPTCMBIHUSE-UHFFFAOYSA-N 392.455 4.047 0 40 GIAB biogenic Cc1cc(CSc2ncccc2C(=O)NCCc2c[nH]c3ccccc23)no1 9581761 YVMUXAQWFCGCAM-UHFFFAOYSA-N 392.484 4.124 0 40 GIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1 9764061 SXLOXEUFRRCZOW-SFHVURJKSA-N 385.851 4.005 0 40 GIAB COc1cc(CCC2CCN(C(=O)c3ccc(F)cc3F)CC2)cc(OC)c1 10027286 HRWHLXZKQJNURD-UHFFFAOYSA-N 389.442 4.467 0 40 GIAB CCOc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@H]21 10216057 SPWLJJVRGBVSOT-NFBKMPQASA-N 387.439 4.428 0 40 GIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cncn1-c1ccccc1 10322059 UNFRNWOTQFLOKP-UHFFFAOYSA-N 379.423 4.439 0 40 GIAB CCc1ccc(-c2csc(NC(=O)c3ccc(Cn4cncn4)cc3)n2)cc1 10817384 MNDHLJVXHIDDKC-UHFFFAOYSA-N 389.484 4.265 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1 10863261 LVHLEUNQLZPXCE-QGZVFWFLSA-N 387.435 4.410 0 40 GIAB C[C@H]1Oc2ccc(-c3csc(NC(=O)CCc4ccccc4)n3)cc2NC1=O 11904341 SVHCYUHEPABKQW-CYBMUJFWSA-N 393.468 4.101 0 40 GIAB CC(=O)N1c2ccc(NC(=O)CSc3nccc4ccccc34)cc2C[C@H]1C 12148665 GEWCRSQEFVSQCH-CQSZACIVSA-N 391.496 4.263 0 40 GIAB Cc1cnc(-c2nc(NCc3cccs3)ncc2-c2onc(C)c2C)cn1 12156465 LUKKVYWRBJTIIZ-UHFFFAOYSA-N 378.461 4.187 0 40 GIAB O[C@H](CN1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccccc1 12293363 MBPVCSLHIRXDDK-DHIUTWEWSA-N 389.495 4.224 0 40 GIAB CCOc1nn(CC)cc1-c1nnc(SCc2c(F)cccc2Cl)n1C 12422701 JLXWOVMQEMFWSQ-UHFFFAOYSA-N 395.891 4.182 0 40 GIAB C[C@H]1CCCN(Cc2csc(NC(=O)c3ccccc3Br)n2)C1 12916354 RBDUCSYCHQVHGX-LBPRGKRZSA-N 394.338 4.390 0 40 GIAB Cc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCCC2)c1 13571215 PRKQBVQZSNFNAS-UHFFFAOYSA-N 375.472 4.207 0 40 GIAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)c1 13714943 WZHYJQILQZAVNF-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 15624663 QHQBROTXQASJBG-GOSISDBHSA-N 379.485 4.161 0 40 GIAB CCOC(=O)CCn1nc(-c2cccc(OC)c2)cc1-c1cccc(OC)c1 17077752 KEMQWUPEKXAEDT-UHFFFAOYSA-N 380.444 4.188 0 40 GIAB Cc1ccc2ncnc(NCCC(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2c1 19659585 AKBMRWLHSWNNAP-IBGZPJMESA-N 390.487 4.159 0 40 GIAB CCc1nc2ccccc2n1[C@@H](C)C(=O)NCc1ccccc1N1CCCC1 19718459 MULVJPIAZLZJLF-KRWDZBQOSA-N 376.504 4.076 0 40 GIAB CC(C)C[C@@H]1OCC2(COC(=O)Nc3ccccc3)CO[C@@H](CC(C)C)N12 19720092 XEAVOZZXFAQZKT-OALUTQOASA-N 376.497 4.081 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1OC 20107296 DWMDMHXWJWHUBB-DEOSSOPVSA-N 375.468 4.461 0 40 GIAB COc1ccc(NC(=O)c2ccc(Br)o2)cc1-c1ccc(CO)o1 20139790 QBSNFCNDRHQZHY-UHFFFAOYSA-N 392.205 4.055 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccs1 21595659 DKSZSQVDXYBCRZ-UHFFFAOYSA-N 385.470 4.029 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nc(CN2CCc3ccccc3C2)cs1 21681303 MOAZEACXJYTVLG-UHFFFAOYSA-N 381.476 4.022 0 40 GIAB CSc1ncc(C(=O)Nc2cnc(-c3ccccc3)nc2)n1-c1ccccc1 21901242 HDYWFYFYRXBAOI-UHFFFAOYSA-N 387.468 4.304 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21NC[C@H](c2cccs2)c2c1[nH]c1ccccc21 23486661 WZQNJUZWBFAWPF-CMJOXMDJSA-N 385.492 4.469 0 40 GIAB O=C(Nc1ccc(N2CCCC2)nc1)c1cc(Br)ccc1Cl 24097195 BWGAHAIGGZAVJJ-UHFFFAOYSA-N 380.673 4.350 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)c1cccc(OC[C@@H]2CCCO2)c1 26444253 PIUGKNMKYHMWGB-IBGZPJMESA-N 379.412 4.256 0 40 GIAB Cc1nn(CC(=O)Nc2ccccc2Cc2ccccc2)c(C)c1Br 27981627 VNZNASCQRRXVMD-UHFFFAOYSA-N 398.304 4.492 0 40 GIAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CCCCCC2)C12CCCC2 32093686 OTZFJQKCUHYFEN-NRFANRHFSA-N 398.547 4.024 0 40 GIAB COc1cccc(NC(=O)N(Cc2cccnc2)c2ccc3c(c2)OCCO3)c1 32604013 ISSFICXNESXFMB-UHFFFAOYSA-N 391.427 4.100 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(N2CCCCCC2)nc1 32809334 NOZZTAGIBPSYFU-UHFFFAOYSA-N 397.519 4.142 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)Cc1cccc(C(F)(F)F)c1 32832121 ZQWQIYOYYKAHLQ-UHFFFAOYSA-N 390.405 4.431 0 40 GIAB C[C@@H](NC(=O)c1cncn1-c1ccccc1)c1nc2ccccc2n1C(F)F 32882210 SLWRLOLXNIITPV-CYBMUJFWSA-N 381.386 4.108 0 40 GIAB Cc1nc(COc2cccc(/C=C/C(=O)N3CCOc4ccccc43)c2)cs1 33168090 HVXXVIXWPBZVJR-MDZDMXLPSA-N 392.480 4.469 0 40 GIAB COc1cc2cc3c(N)c(C(=O)Nc4ccc(F)cc4)sc3nc2cc1OC 35312976 XDHBHBBOWFBGIQ-UHFFFAOYSA-N 397.431 4.440 0 40 GIAB COc1cc(CCC2CCN(C(=O)c3sc(C)nc3C)CC2)cc(OC)c1 36393167 RVUAPKLFFSLGGP-UHFFFAOYSA-N 388.533 4.262 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@H](C)c1cc2ccccc2o1 40103807 GOFZUIAHBVLEPO-QGZVFWFLSA-N 392.503 4.376 0 40 GIAB C[C@H](Sc1nncn1[C@@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 48355388 YFXAAKUGCBVPHF-STQMWFEESA-N 388.443 4.285 0 40 GIAB Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)N1CCC(N2CCCC2)CC1 54839733 QINDWEULTAYVEE-KRWDZBQOSA-N 398.576 4.449 0 40 GIAB CC(C)OC(=O)CCNC(=O)c1ccccc1CSc1nc2ccccc2o1 55431064 SEJDZBXSFSOXGF-UHFFFAOYSA-N 398.484 4.192 0 40 GIAB O=C(Nc1cccc(N2CCOC2=O)c1)c1cccnc1Nc1ccccc1F 58378192 WJJQEHGEYVOKSD-UHFFFAOYSA-N 392.390 4.173 0 40 GIAB Cc1cc(-n2cc(C(=O)O)c3c2[C@H](c2ccc(C(C)C)cc2)CC(=O)N3)no1 61719569 WDPDNMWEJHZKCB-HNNXBMFYSA-N 379.416 4.069 0 40 GIAB CCN1c2ccc(C(=O)Nc3ccccc3C)cc2-c2ccccc2S1(=O)=O 64762055 BEKCIKBJAUNPJL-UHFFFAOYSA-N 392.480 4.443 0 40 GIAB Cc1ccc([C@H]2CC(c3ccccc3O)=NC3(CCN(C(C)C)CC3)N2)cc1 65298478 SCYOMWVLWYOZIC-OAQYLSRUSA-N 377.532 4.425 0 40 GIAB biogenic CCCN1Cc2cccc(NC(=O)c3ccn(-c4cc(C)ccc4OC)n3)c2C1 66513925 JZHXFIFSQUHJBO-UHFFFAOYSA-N 390.487 4.167 0 40 GIAB COc1ccc(-c2cc(-c3cccc(Br)c3)nc(N)n2)cc1OC 71978030 YVTUIOKFKZXFNM-UHFFFAOYSA-N 386.249 4.173 0 40 GIAB Nc1cc(Cl)c(NC(=O)COc2ccc(Br)cc2)cc1Cl 72229513 IIRPBTMZJUFLMS-UHFFFAOYSA-N 390.064 4.356 0 40 GIAB CC1=Nc2c(c(C)nn2Cc2ccccc2Cl)[C@@H](c2ccc[nH]c2=O)S1 79501520 AVRAVQNNRDJTEM-QGZVFWFLSA-N 384.892 4.468 0 40 GIAB CN(C)Cc1ccnc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 95963627 UBWJVPLVYFSQCY-UHFFFAOYSA-N 391.315 4.433 0 40 GIAB O=C(Oc1ccccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 96570029 FXAGMNAQEGMZBL-HZPDHXFCSA-N 383.831 4.239 0 40 GIAB CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 104289749 GTMIWKQPUZXDRQ-YBJWPOLQSA-N 391.515 4.101 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)c(OC)c1OC 107724831 MCHBOZYGQCVRRS-VZUCSPMQSA-N 392.249 4.127 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 222505444 OYCJZEPTFYUCFT-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CC[C@@H](NC(=O)c1ccc(N2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223071889 VWAYMSOCKAVTSX-HSZRJFAPSA-N 378.516 4.283 0 40 GIAB CCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 223349254 CIUMBMBLAAESIT-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224174840 LPIVAVZQWGALLS-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc(C(=O)OC)cc3)o2)cc1 224859738 QSNPHWBEFNQKHT-UHFFFAOYSA-N 394.427 4.098 0 40 GIAB CCOc1ccccc1CCCNC(=S)Nc1ccc(N2CCCC2=O)cc1 225397443 QLJJSQSEBUHDJF-UHFFFAOYSA-N 397.544 4.131 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 225489119 MHCGSBXQOMBZDE-UGKGYDQZSA-N 396.531 4.096 0 40 GIAB Cc1ccc(COc2ccc(/C=C/c3nnc(N)o3)cc2Br)cc1 226338060 FICJPJOOWWMNQZ-VQHVLOKHSA-N 386.249 4.472 0 40 GIAB CO[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 253473039 RCTBGMRRWKZEDC-QGZVFWFLSA-N 399.390 4.118 0 40 GIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(C(=O)c4ccccc4)[C@@H]3C[C@H]21 257274892 NNCBIOMDCVVXEN-UKAVVXHISA-N 393.483 4.314 0 40 GIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(CCCC(=O)O)C[C@H]3C[C@H]21 257300487 RUMVUWFHZFBUJQ-RKURPORMSA-N 393.911 4.144 0 40 GIAB CCc1nnc(Nc2cccc([C@H]3CN(Cc4ccccc4C)CCO3)n2)s1 257327403 XBEOWBARRIXILS-GOSISDBHSA-N 395.532 4.121 0 40 GIAB COc1cc(OC)c(-c2nc(O)c3c(C)c(C)sc3n2)cc1Br 408735660 VUOLDGWXSZKYAF-UHFFFAOYSA-N 395.278 4.460 0 40 GIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(N4CCCCC4)o3)S2)cc1 408783707 QHYRUHZTQCPCFW-NUVSWBFWSA-N 383.517 4.432 0 40 GIAB COc1cccc(C(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1 408970131 BHCDQAUFDQPGGH-UHFFFAOYSA-N 388.467 4.339 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F 409002695 PDTBRJVZQYYKOY-FQEVSTJZSA-N 397.450 4.239 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 409408350 BZYDZZWDIXEBEH-NRFANRHFSA-N 396.443 4.445 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccn(C)c1C1CCC1)c1cccc(OC)c1 558932288 YYDHXDGSFSZDQR-OAQYLSRUSA-N 383.536 4.114 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccccc1Br)c1cc2ccccc2o1 575620191 IYEPYXQZGVUCRC-INIZCTEOSA-N 387.277 4.228 0 40 GIAB Cc1c(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)nc2ccccn12 585091797 PUVGKEHESWXKJG-UHFFFAOYSA-N 399.450 4.184 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3C[C@]3(C)c3ccccc3)c12 607596638 SDVFAOZFFYAHOD-SQJMNOBHSA-N 396.494 4.404 0 40 GIAB O=C(O)c1ccc(CN2CCC(Cc3nc(C4CCC4)no3)CC2)cc1Cl 629373471 NAGVAARYAVRSOW-UHFFFAOYSA-N 389.883 4.143 0 40 GIAB O=C(NCc1ccc(Br)s1)N1CCC([C@@H]2CCCCO2)CC1 660280396 PKTPTICXSYOWBX-AWEZNQCLSA-N 387.343 4.001 0 40 GIAB CC[C@@H]1CCc2nc3sc(C(=O)NCCc4ccccc4)c(N)c3cc2C1 661741 UKCMMFROTOGWQE-CQSZACIVSA-N 379.529 4.366 0 40 GIAB CN(c1ccccc1)[C@H]1SC(=O)N(c2ccc(Br)cc2)C1=O 969781 AVLDLMAMJBBDJA-HNNXBMFYSA-N 377.263 4.111 0 40 GIAB Cc1c(C(=O)N2CCCC2)oc2cc3c(C)c(C(=O)N4CCCC4)oc3cc12 1442608 DCJGQOAASNICEU-UHFFFAOYSA-N 380.444 4.268 0 40 GIAB Cc1cc(OCCCC(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1Cl 1787196 JVFXBOBDXCWQIF-CQSZACIVSA-N 381.885 4.149 0 40 GIAB COc1cccc(CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)c1 2225640 ULUBBSDGGVTUQD-UHFFFAOYSA-N 389.484 4.334 0 40 GIAB CCCCSc1nc(NC[C@@H](C)O)c2c3c(sc2n1)COC(C)(C)C3 2435198 JMPOGOKMDPQKGZ-LLVKDONJSA-N 381.567 4.228 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)Nc2nc3ccccc3s2)cc1 2723176 PNJCUTUHXSWPHI-UHFFFAOYSA-N 396.497 4.221 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCCc3ccccn3)cc12 3230832 VHFNGWUCFQOQEP-UHFFFAOYSA-N 396.903 4.416 0 40 GIAB CCCCC1CCC(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)CC1 4088595 AYQMTQNIGSLZHP-UHFFFAOYSA-N 395.569 4.002 0 40 GIAB S=C(Nc1ccc(Cl)cc1)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccco1 4489286 ZHPFMVTXQHOKHS-ALOPSCKCSA-N 375.925 4.415 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 4622010 XTFFKDOTVQYALW-UHFFFAOYSA-N 381.564 4.374 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816758 JRICMETWJHYPBD-NHCUHLMSSA-N 390.487 4.319 0 40 GIAB CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1ccc2c(c1)OCO2 4849350 VGYGDLXFSYRCCY-UHFFFAOYSA-N 396.468 4.265 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2CCCCS2(=O)=O)cc1 5438621 SWIFHAQQBDDNLJ-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1O 6297230 SVQAXANZOJFDEH-CGOBSMCZSA-N 390.159 4.023 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2n[nH]c3ccccc23)cs1 6370607 DTIBKSLSVUAJTF-UHFFFAOYSA-N 392.440 4.061 0 40 GIAB CN1C(=S)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(Br)cc1 6578440 CILHXHKUVQPZTO-WJDWOHSUSA-N 387.302 4.049 0 40 GIAB COc1ccccc1-c1noc(CSc2nnc(C)n2-c2cccc(C)c2)n1 6614408 HPIJFJQZWHZJDO-UHFFFAOYSA-N 393.472 4.235 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1cccc(OC)c1 6753248 ZZRVEAMWJVINGY-NRFANRHFSA-N 377.444 4.055 0 40 GIAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c1 7236759 ANXVVELMUPEMEC-UHFFFAOYSA-N 381.501 4.271 0 40 GIAB C[C@@H]1Cc2cc(-c3csc(-c4ccc(F)cc4)n3)ccc2N1S(C)(=O)=O 7274205 NDIMYMJWGGNZFY-GFCCVEGCSA-N 388.489 4.327 0 40 GIAB COc1ccccc1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F 7985655 DDOXXVZPWUGTAQ-RMKNXTFCSA-N 393.208 4.036 0 40 GIAB O=C(c1cnccn1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 7989487 AHLNGNZZHKMECF-UHFFFAOYSA-N 386.480 4.490 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 8073446 JKDSGCQQRONFEQ-UHFFFAOYSA-N 380.488 4.238 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@H]1CCCO1 8133074 GPMXXERPVNETOS-UONOGXRCSA-N 399.541 4.134 0 40 GIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H]2CCCC[C@@H]21 8312340 VTDDGLPIRAGEKB-UWJYYQICSA-N 387.483 4.181 0 40 GIAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(-n2cnnn2)c1 8325848 QQJPXNQWNVWDSV-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C)cc1 8867744 DPCHZPZAFMFEJT-FQEVSTJZSA-N 377.440 4.073 0 40 GIAB O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1Br 8917002 WBQOAXKQWROYLR-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)C1CCN(c2nc3ccccc3o2)CC1 8924449 YRRSUFPZAJVBRI-UHFFFAOYSA-N 375.350 4.100 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccc(C)cc1 9190822 JGVRZGCIHBLTNP-UHFFFAOYSA-N 396.447 4.116 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)Nc1ccnn1Cc1cccs1 9690454 LAJMEARXIHJZRZ-UHFFFAOYSA-N 386.527 4.359 0 40 GIAB COc1cccc(NC(=O)[C@H](C)Sc2nc(Cc3ccccc3)c(C)[nH]2)c1 9946675 CXRDAXFWPSMTEJ-HNNXBMFYSA-N 381.501 4.437 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1 11002125 CFGJXJKYDCAEFT-IBGZPJMESA-N 394.515 4.375 0 40 GIAB O=C(CSc1ccc(NC(=O)c2cccs2)nn1)c1ccc(Cl)cc1 11739528 YJCJMPPPKLHPFM-UHFFFAOYSA-N 389.889 4.419 0 40 GIAB CCOc1ccc2[nH]c(C(=O)N3CCC(CCn4ccnc4C)CC3)c(C)c2c1 12147510 WLUPGUMEWRKBQK-UHFFFAOYSA-N 394.519 4.322 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnnn1-c1ccc2ccccc2c1 12293196 KBSZWUHIKTVIRA-UHFFFAOYSA-N 389.484 4.109 0 40 GIAB O=C(N[C@@H](c1nccs1)C1CCN(C[C@@H]2CC=CCC2)CC1)c1ccccn1 12365715 LTHLHTYAXXOIAC-YLJYHZDGSA-N 396.560 4.078 0 40 GIAB CCN(CC(=O)Nc1ccc(SC(F)F)cc1)Cc1ccc2c(c1)OCO2 12982437 WZCRNMWPIOIURM-UHFFFAOYSA-N 394.443 4.191 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)N[C@H]1CCc2ccccc21 12995856 HQOLPLVJAIEKLN-HNNXBMFYSA-N 380.669 4.285 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1 13095337 LGNILCZGHZABQM-UHFFFAOYSA-N 380.271 4.356 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC 13553150 VDJSWRINHFYTSC-UHFFFAOYSA-N 384.461 4.099 0 40 GIAB CCCCOc1ccc(NCc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 13561325 JRIVLUMTFXBJPR-UHFFFAOYSA-N 382.460 4.336 0 40 GIAB CSc1cccc(N2CCn3c(nc4cc(NC(=O)C(C)C)ccc43)C2)c1 13734422 LOTYGESAFIFMMN-UHFFFAOYSA-N 380.517 4.373 0 40 GIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F)c1ccccc1 16097110 XGJKDFKOYOUVIR-HNNXBMFYSA-N 398.459 4.118 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnc(C3CC3)nc2-c2cc(F)cc(F)c2)cc1 16311537 WMWOYWUNHMYLCD-UHFFFAOYSA-N 390.397 4.250 0 40 GIAB CC[C@@H](N[C@@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1 16694703 RQIAEPNVPJIDDN-BLLLJJGKSA-N 386.293 4.488 0 40 GIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)c1OC 16851029 DSNPXTOAPBWABL-UHFFFAOYSA-N 394.456 4.060 0 40 GIAB O=C(C1CC1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1 19373315 WAGRATOYNOWKTP-UHFFFAOYSA-N 399.498 4.398 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)C1 19529166 NCNBMUPXJILWKP-AREMUKBSSA-N 399.538 4.320 0 40 GIAB O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N1CCN=C1c1ccccc1 19619248 ZHUCTYSQIBPNHP-UHFFFAOYSA-N 389.691 4.098 0 40 GIAB Cc1nc(C)c(C(=O)N2CCCCC[C@H]3N[C@H](Cc4ccccc4)C[C@@H]32)s1 19712929 USVSPWDJDKKFLZ-AQNXPRMDSA-N 383.561 4.118 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4cccc(OC(C)C)c4)nn12)CCN(C)C3 20567144 JJNKVDOWZJAWCS-UHFFFAOYSA-N 393.516 4.090 0 40 GIAB C[C@H](OC(=O)CSCc1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C 21604628 NRVQUYWEWQMKGL-JTQLQIEISA-N 378.321 4.073 0 40 GIAB CC(=O)N[C@H](CC(=O)N(Cc1ccco1)c1ccc(C)cc1)c1cccs1 22279685 QBTRRQWPJFBIME-LJQANCHMSA-N 382.485 4.450 0 40 GIAB COc1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1OC(F)F 24969836 NYBZASHWIKMREE-UHFFFAOYSA-N 393.386 4.297 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-n2cccc2)cc1 27526509 ISBHCDCVQNPJOO-UHFFFAOYSA-N 389.484 4.097 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc(=O)c2cc(Br)ccc2o1 27794595 SFAOAWLTKYZULW-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)cc2)c2ccccc2n1C(=O)c1cccs1 28535390 NIVYVLXAWJFHKE-UHFFFAOYSA-N 379.416 4.365 0 40 GIAB Cc1ccc(-c2nnc(NC(=O)c3sc(-c4ccccc4)nc3C)[nH]2)cc1 28855794 XYQYPWFWBZKCPG-UHFFFAOYSA-N 375.457 4.464 0 40 GIAB O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1c[nH]nc1-c1ccc(F)cc1 29282831 HMTHGLOCIKLSFD-UHFFFAOYSA-N 379.420 4.316 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)Oc1ccccc1C(C)C 30855449 HCMDTWTUHMCOMT-KRWDZBQOSA-N 377.488 4.388 0 40 GIAB CCOc1cc(C(=O)Nc2nc(C)c(C)s2)ccc1OCc1cccnc1 31894846 SHTXZWDRVDSDPN-UHFFFAOYSA-N 383.473 4.385 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccoc2)C1 32451225 SCSICKLIDQQRCQ-FQEVSTJZSA-N 388.467 4.038 0 40 GIAB CC(C)(C)c1cc(NC(=O)[C@@H]2COc3ccccc3O2)n(Cc2ccccc2)n1 32753651 BNSVLMCVSYPCQM-IBGZPJMESA-N 391.471 4.007 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2cccc(Cl)c2Cl)C1 36357420 CSBYOXOANLFXDL-SNVBAGLBSA-N 384.288 4.410 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@@H]3c2cc(OC)ccc2OC)c1 36357458 HXJCDBUNDCQYAW-QGZVFWFLSA-N 379.416 4.022 0 40 GIAB Cc1sc(=O)n(CC(=O)Oc2cccc(Cl)c2)c1-c1ccc(F)cc1 40128249 XXNKYDAWTZXDSN-UHFFFAOYSA-N 377.824 4.283 0 40 GIAB Cc1cc2oc(Br)c(CC(=O)NCc3ccccn3)c2cc1Cl 40802784 WAWIIOMVHMLGTJ-UHFFFAOYSA-N 393.668 4.411 0 40 GIAB COc1ccc(-c2nc3cc(C)cc(Br)c3o2)cc1-n1cnnc1 45920715 BBYTZVHBLSLFCS-UHFFFAOYSA-N 385.221 4.155 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48286167 AQUGORADJOOFHG-IEBWSBKVSA-N 389.565 4.023 0 40 GIAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C(C)=O)c1 49005507 LBFIBSJBGJEBGP-UHFFFAOYSA-N 376.460 4.366 0 40 GIAB CC(C)c1ccc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)cc1 51316184 VLJOUFOURYZBCP-UHFFFAOYSA-N 380.488 4.472 0 40 GIAB CC(C)OCCCN1COc2ccc3c(=O)c(-c4ccccc4)coc3c2C1 54333074 ODCHFOCOJOTIIZ-UHFFFAOYSA-N 379.456 4.427 0 40 GIAB biogenic Cc1ccc([C@H]2CCCN2C(=O)CCCn2cnc3ccccc3c2=O)cc1C 58011360 NWGVSFMALXMZSL-JOCHJYFZSA-N 389.499 4.157 0 40 GIAB Cc1ccc2cc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)c(Cl)nc2c1 58137985 OLGSCBNXDPCDQK-UHFFFAOYSA-N 378.863 4.065 0 40 GIAB Cc1cc(C)cc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)c1 64471649 AHYXXQDOKUDRSD-UHFFFAOYSA-N 379.435 4.207 0 40 GIAB Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)c(=O)c2ccccc21 64960873 FGMWZWNVKBFRNO-UHFFFAOYSA-N 382.217 4.018 0 40 GIAB O=C(NCc1ccc2c(c1)OCCCO2)c1ccc(OCc2ccccc2)cc1 64986966 DULFAEPKVRBEHV-UHFFFAOYSA-N 389.451 4.357 0 40 GIAB C[C@@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)c1ccc(-n2cncn2)cc1 65553893 JFMYWXFLNWYKLB-GFCCVEGCSA-N 397.891 4.468 0 40 GIAB O=C(NC[C@H]1CCCCN1c1ncnc2c1oc1ccccc12)c1ccccc1 72310230 KORWXAIBUBNASE-QGZVFWFLSA-N 386.455 4.165 0 40 GIAB O=C(Cn1cc(-c2nc(-c3ccsc3)no2)ccc1=O)c1cccc(Cl)c1 77200454 VEVLVPYRSBZERQ-UHFFFAOYSA-N 397.843 4.163 0 40 GIAB Cc1cc2c(cc1C)[C@@H](N(C(=O)CCOCC(F)(F)F)C1CC1)CCCO2 78971534 PDMZPHGNLGUEFU-KRWDZBQOSA-N 385.426 4.477 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2F)s1)c1cccc(Br)c1 85416408 TXPQOVFACMUOLM-UHFFFAOYSA-N 392.253 4.283 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3sc(-c4nc[nH]n4)nc3C)sc2C)cc1 95948412 GXZJNTAZCHNPDI-UHFFFAOYSA-N 396.501 4.229 0 40 GIAB O=C(CC[C@H]1CCCCO1)NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011865 OZSKBEHZLXGRJK-YADHBBJMSA-N 392.499 4.312 0 40 GIAB CN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccc(F)cc1)CC2 96036984 PDTCTYGTRNUOHZ-UHFFFAOYSA-N 390.506 4.126 0 40 GIAB CC(C)[C@H](NCc1ccc(F)cc1)c1cc(O)n2nc(-c3ccccn3)cc2n1 100744441 KKOCJOVNNHYTFI-QFIPXVFZSA-N 391.450 4.123 0 40 GIAB CC(C)CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1 196079276 HGLYCRLODBSQAJ-SYWGBEHUSA-N 384.526 4.356 0 40 GIAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)O)o1 213414366 GQSGWTVNUOXDOG-ATVHPVEESA-N 382.441 4.429 0 40 GIAB CC[C@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc(C)cc1 216256874 SFPSWFVFQXSXLM-KRWDZBQOSA-N 382.323 4.328 0 40 GIAB CCCCCNc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O 217612786 VQIGYUMMKLJCHB-HNNXBMFYSA-N 390.505 4.026 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 218977897 BGGWVWSJTLEVMM-GOSISDBHSA-N 391.467 4.472 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(F)ccc1OC)c1ccc2c(c1)CCCC2 223131173 SKYKSMQHMCEFCH-GOSISDBHSA-N 377.481 4.143 0 40 GIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 223543604 DNJXXDKMHFHPMZ-OAQYLSRUSA-N 394.559 4.304 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224007019 SHNQGPMAHGGLGO-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1 224530620 JFMKWEBOHYNFER-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)C(C)C)cs2)cc1 225251840 AGLUJNNBZXVGJE-MHWRWJLKSA-N 375.519 4.425 0 40 GIAB Cc1cc(OCC(=O)NC(C)(C)Cc2ccccc2)ccc1Br 225482299 INCUYRALEGEEOL-UHFFFAOYSA-N 376.294 4.274 0 40 GIAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OC)c1 225818544 MQEPPGHKZQIWOT-BTYIYWSLSA-N 379.497 4.430 0 40 GIAB COc1ccc(CCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C 225839703 VMKCGZNYGZGFOX-UHFFFAOYSA-N 399.878 4.298 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)C1 248127073 IGHCJAUUJDLUCZ-QFUCXCTJSA-N 381.520 4.188 0 40 GIAB C[C@@H]1[C@@H](n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)CCC[C@H]1C 253559974 AFQMUSZSSYRGRH-GLJUWKHASA-N 391.450 4.243 0 40 GIAB Cc1cncc([C@@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257245418 IPJQBSMSVILUOQ-MRXNPFEDSA-N 377.444 4.123 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)c1ccccc1 408553355 VIUXWDNBHVRZHG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 408662164 MRTYFYBJOQYFSC-MRXNPFEDSA-N 381.472 4.341 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408673936 WFOBGNKUQATBFL-CDHQVMDDSA-N 390.483 4.427 0 40 GIAB CC[S@](=O)[C@H]1CCC[C@@H](NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 531171937 HOOMISFTRBKMBA-OJMYTPRHSA-N 399.482 4.061 0 40 GIAB O=C(NCCCCn1ccnc1)Nc1cccc(-c2ccc3c(c2)CCO3)c1 539015451 KNLDHCXEXQAQCJ-UHFFFAOYSA-N 376.460 4.087 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3cccnc3Oc3cccc(C)c3C)C2)n1 560346145 YGCZEVTTZXGYJV-MRXNPFEDSA-N 393.447 4.204 0 40 GIAB O=C(O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Cl)cc1 578595450 HBRDQXXIKOOHSS-UHFFFAOYSA-N 386.757 4.478 0 40 GIAB Fc1ccc(CN(Cc2nc(Cc3cccc(F)c3)no2)C2CCOCC2)cc1 585082907 NJFSAYVZAGRLKV-UHFFFAOYSA-N 399.441 4.120 0 40 GIAB Cc1cnc(Nc2cc([C@H]3CCCN(C(=O)C4CCCCC4)C3)ncn2)s1 585262622 JUUIBBMQDKYHTL-INIZCTEOSA-N 385.537 4.271 0 40 GIAB COc1ccc(NC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c(OC)c1 653917733 AHJUSCIUYCSDDU-UHFFFAOYSA-N 392.459 4.059 0 40 GIAB COc1ccc([C@@H]2C[C@H]2NS(=O)(=O)c2c(Cl)ccc(C)c2Cl)cc1 1189973648 XUNGGCQHHCTFCK-DZGCQCFKSA-N 386.300 4.145 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@H](O)c1ccc(-c2ccsc2)cc1 1775966521 JJOCXTWUJSZZDJ-IBGZPJMESA-N 387.501 4.496 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@@H](O)c1ccc(-c2ccco2)s1 1888978159 IMPWPBWXZFKDAU-CQSZACIVSA-N 377.462 4.089 0 40 GIAB C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918199 XSNOFYJMPPDSQK-NEPJUHHUSA-N 392.381 4.269 0 40 GIAB Cc1cccc(N2C(=O)S[C@@H](Nc3ccccc3Br)C2=O)c1 1189481 DSMLUBVSMARVEI-CQSZACIVSA-N 377.263 4.396 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCc2ccccc21 2619675 ZRFYVWMGXBVHBQ-UHFFFAOYSA-N 394.475 4.101 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CNC2CCCCCCC2)cc1 2639136 FOTNOSZTKHTRLJ-JOCHJYFZSA-N 381.516 4.360 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Nc2ccccc2)s1 3491153 ARZZVRIRAFQYNX-ZDUSSCGKSA-N 382.514 4.352 0 40 GIAB CCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 4000192 QGZZQLSJPSKXQZ-UWHSVAFCSA-N 392.499 4.039 0 40 GIAB biogenic O[C@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1 4916279 DHPKYRLRVIBWPE-WBMJQRKESA-N 382.411 4.212 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 5018226 ACNMXJLHNMBWIE-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccco1 5219788 MFMLCGJUFQUOGF-LJQANCHMSA-N 393.345 4.410 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3C4)sc2C)c1 5793860 YRKRYJBEGUFTCU-OHFALNGGSA-N 384.501 4.421 0 40 GIAB O=C(OCc1c(Cl)cccc1Cl)c1ccc(CN2CCCC2=O)cc1 6114032 IVPSWEGZJNDMLA-UHFFFAOYSA-N 378.255 4.473 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 6238446 XCVWBQKRDYANJC-UHFFFAOYSA-N 382.272 4.079 0 40 GIAB CCc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2ccncc2)cc1 6790739 MVGAAVZDHCLYRL-UHFFFAOYSA-N 389.484 4.195 0 40 GIAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NC)CCCC4)c2c1 6809821 FCLDZQXCLKAZQE-UHFFFAOYSA-N 396.512 4.476 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)ccc3o2)sc(C)c1C 6811407 DBPLKEFUMWUARO-UHFFFAOYSA-N 385.441 4.209 0 40 GIAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1 6942913 INSBVAJLTRZZCJ-UHFFFAOYSA-N 393.148 4.203 0 40 GIAB Cc1sc2nc([C@H](C)OC(=O)c3cc(C)n(C4CC4)c3C)[nH]c(=O)c2c1C 7140383 JHCJXLXEHQIVOK-LBPRGKRZSA-N 385.489 4.273 0 40 GIAB CCN(CC)C(=O)[C@@H](OC(=O)c1oc2ccccc2c1COC)c1ccccc1 7184217 HYVOSQUDGKNNEX-FQEVSTJZSA-N 395.455 4.346 0 40 GIAB O=C(O)/C(=C/c1cc2c(cc1Cl)OCO2)Sc1nc2ccccc2o1 7603138 MXAAZJVXLCPHRV-UUASQNMZSA-N 375.789 4.428 0 40 GIAB COc1cc(C(C)=O)ccc1O[C@@H](C)C(=O)Nc1cccc(Br)c1 7624389 KZATZNGBUWPZOS-LBPRGKRZSA-N 392.249 4.066 0 40 GIAB O=C(CCNC(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1 7723667 ZZHBIOVUIQNNNG-UHFFFAOYSA-N 385.876 4.222 0 40 GIAB CCCCCc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1 7813988 CPCZZMGBVHAVCU-UHFFFAOYSA-N 375.490 4.237 0 40 GIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N(C)c1ccccc1 7843811 ILHWYPSLVYSIHD-AWEZNQCLSA-N 398.557 4.409 0 40 GIAB CCOc1cc(CNCCCNC)cc(Cl)c1OCc1ccccc1F 8254158 SGVNEVKHTIFJPD-UHFFFAOYSA-N 380.891 4.156 0 40 GIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1 8310373 QGHYIDMTNWVSRE-SFHVURJKSA-N 386.879 4.277 0 40 GIAB Cc1cc(OCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)ccc1Cl 8388236 NUBUQGLUVOUMQQ-UHFFFAOYSA-N 383.879 4.146 0 40 GIAB COc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3)n2)cc1OC 8770402 ABHGJUZHESZITN-UHFFFAOYSA-N 384.457 4.153 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCc2sccc2[C@@H]1c1cccs1 9048569 YDHUGXHFLOPMIY-ROUKRRSUSA-N 383.542 4.347 0 40 GIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccccc2[nH]1 10628720 GNENCPIBEHJLDZ-HNNXBMFYSA-N 395.406 4.108 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1 11002132 CFGJXJKYDCAEFT-LJQANCHMSA-N 394.515 4.375 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)oc2cc(C)c(NS(=O)(=O)CC)cc12 11615825 RIFCEQUTOODITH-UHFFFAOYSA-N 387.457 4.347 0 40 GIAB COc1ccc2cnc([C@@H]3CCCN(C(=O)c4cccnc4C)C3)cc2c1C 12187902 AVUVRIXMPCNMRZ-GOSISDBHSA-N 375.472 4.275 0 40 GIAB O[C@H](COCc1ccccc1Cl)Cn1c(-c2cscn2)nc2ccccc21 12540818 SNVCQPHYOZLJNR-HNNXBMFYSA-N 399.903 4.391 0 40 GIAB CCn1c(=S)n(CN2CCC(c3nnc4ccccn34)CC2)c2ccccc21 12550425 FYIXUECEQSIPOQ-UHFFFAOYSA-N 392.532 4.072 0 40 GIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1c1ccncc1 12564173 DFVFESFEPBFXQA-HNNXBMFYSA-N 390.814 4.280 0 40 GIAB CC[C@@H](NC(=O)Cn1c(S)nnc1-c1ccc(C)cc1)c1ccc(C)cc1 12791328 YVPBXQTYAQGLCX-GOSISDBHSA-N 380.517 4.118 0 40 GIAB Cn1c(Cl)cnc1CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12916934 OPBZASOLGQXVJY-UHFFFAOYSA-N 380.897 4.138 0 40 GIAB Cc1cc(C)n(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1 13013176 OMMVPSVZSVVEBR-UHFFFAOYSA-N 399.498 4.059 0 40 GIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NC(C)(C)C 13945788 UQBFTBPLJPUUOE-JOCHJYFZSA-N 389.499 4.326 0 40 GIAB COc1ccc(NC(=O)c2ccc(OCc3csc(C)n3)cc2)c(OC)c1 14202285 GUWGQELRMDWGBJ-UHFFFAOYSA-N 384.457 4.300 0 40 GIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(C)c(C)c1 14291322 YZBUBSYTLQXGTD-UHFFFAOYSA-N 393.472 4.039 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 15982546 FKZYFAHALRZEIU-UHFFFAOYSA-N 387.435 4.487 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccccc1C 16362755 BQONMZNBOZIJLT-JOCHJYFZSA-N 377.484 4.406 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3cccc(Cl)c3)cc21 17286631 YXVSQWQSYLBLMR-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(Cl)c1 17306259 DVUSDWLUZKFSNI-INIZCTEOSA-N 397.910 4.169 0 40 GIAB COc1ccc2cc(C(=O)N3CC[C@@H](c4nc(C)n5c(C)csc45)C3)[nH]c2c1 19240526 ISZQKIQZFSREOC-OAHLLOKOSA-N 394.500 4.132 0 40 GIAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20487633 GFPGMUXDURKTKW-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB CCc1ccc(NC(=O)c2nnc3c(-c4ccccc4)c(CC)nn3c2C)cc1 20633693 QPRMZVMQVQLKKB-UHFFFAOYSA-N 385.471 4.477 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)c1cnc2scc(-c3ccccc3)n2c1=O 20767771 FONPRWJHPMPEFI-UHFFFAOYSA-N 399.834 4.468 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cn2cncn2)cc1 21899563 GBRPDCABYLOCLR-UHFFFAOYSA-N 395.422 4.387 0 40 GIAB O=C(Nc1ccc(CNC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)cc1)c1ccco1 23021328 QCUQJEZKSXXNAS-MOPGFXCFSA-N 378.403 4.091 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)N1CCC([C@@H](O)c2ccccc2)CC1 23384822 UFTVGJDFNGGZEY-QHCPKHFHSA-N 381.516 4.335 0 40 GIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NCCCN3CCCCC3)c(C)c12 24841146 RSCAOAMFMLDQFZ-UHFFFAOYSA-N 398.532 4.174 0 40 GIAB COc1ccc(-c2nc(CSc3cc(C(N)=O)c4ccccc4n3)co2)cc1 24978050 JVONKSDNRJNZGH-UHFFFAOYSA-N 391.452 4.290 0 40 GIAB Cc1nn(-c2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc2)c(C)c1Cl 28242768 MUVCPEHGZCAICV-UHFFFAOYSA-N 381.823 4.378 0 40 GIAB CN(C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O)c1ccccc1 28294382 NVROJORCSUSXTC-BWWMBTDCSA-N 383.447 4.257 0 40 GIAB COc1ccc([C@H](NC(=O)c2sc(-c3ccccn3)nc2C)C2CC2)cc1 31258732 GNSXMIQAXJQAJS-GOSISDBHSA-N 379.485 4.403 0 40 GIAB COCCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nc2ccccc21 32741594 NLNPOODKGIBGAZ-FQEVSTJZSA-N 395.528 4.139 0 40 GIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NCCN3CCCCCC3)c(C)c12 32817497 YWUULTDGKHUREF-UHFFFAOYSA-N 398.532 4.174 0 40 GIAB CCNC(=O)COc1ccc(NC(=O)CCc2cccc(Cl)c2Cl)cc1 32924598 QAUQVLVZCXFUIR-UHFFFAOYSA-N 395.286 4.080 0 40 GIAB COc1ccc(Br)c(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)c1 32931708 CRBMWAGBCZNYJS-UHFFFAOYSA-N 378.222 4.217 0 40 GIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccc(F)cc2)c1 35290343 CPEPFIYWOHLCLN-SEJPIABJSA-N 382.479 4.150 0 40 GIAB COc1ccc(NC(=O)CN2CCCc3cc(C(F)(F)F)ccc32)c(OC)c1 36392710 NUNPEQADCOXRFQ-UHFFFAOYSA-N 394.393 4.114 0 40 GIAB CC(C)Oc1ccc(CNC(=O)c2ccccc2I)cc1 36559410 NLGBJQZYJRAYMI-UHFFFAOYSA-N 395.240 4.008 0 40 GIAB Cc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)o1 36714370 AWVUSSWVKSEYCQ-UHFFFAOYSA-N 381.451 4.454 0 40 GIAB Cc1cnc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)s1 40073545 RMFAORXUOJKRPC-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB C[C@@H](OC(=O)c1scnc1Cl)C(=O)Nc1cc(Cl)ccc1Cl 40150413 WOJLVDCXMLMQLP-ZCFIWIBFSA-N 379.652 4.287 0 40 GIAB CSc1nnc(SCC[S@](=O)c2cc(Cl)ccc2Cl)s1 42570961 NCMMHXMAODVFIA-HXUWFJFHSA-N 385.388 4.467 0 40 GIAB COc1cc(CNCCCN(C)C)ccc1OCc1c(F)cccc1Cl 57398563 QUXALHGSPIECQV-UHFFFAOYSA-N 380.891 4.108 0 40 GIAB Cc1noc(C)c1CC(=O)Nc1cc(Cl)ccc1Sc1nccn1C 58434543 ZNDKLLVYDXBZNV-UHFFFAOYSA-N 376.869 4.011 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)C1 70461373 GNONNYGSMHWXSF-VIFPVBQESA-N 391.210 4.239 0 40 GIAB c1csc(-c2nc(N3CCSCC3)ncc2-c2ccc3c(c2)OCO3)c1 72339759 SSYVVQZTQGTQPQ-UHFFFAOYSA-N 383.498 4.154 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)C1 72391058 GMTDHJDGPJCIPX-AREMUKBSSA-N 398.506 4.175 0 40 GIAB Cc1ccccc1C(C)(C)C(=O)NCC1(N[C@@H](C)c2ccccc2)CCOCC1 95959166 CFZWIRIKVNQTAX-FQEVSTJZSA-N 394.559 4.289 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)Nc1cc(-n2ccc3ccccc32)ncn1 96025272 RUKKCKZIGVZMRO-UHFFFAOYSA-N 394.438 4.073 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)NCc1cc(C2CC2)n(C2CCCC2)n1 96104108 UFPMYSZICGADIV-UHFFFAOYSA-N 393.940 4.316 0 40 GIAB COC1CCN(c2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)CC1 96104498 SEHPKJWNARCGMJ-UHFFFAOYSA-N 375.472 4.345 0 40 GIAB Cc1cccc(NC(=O)N2CCO[C@H](c3ncn4c(C5CC5)cccc34)C2)c1 96267330 WGOXDFIDCFPTHP-FQEVSTJZSA-N 376.460 4.126 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(C(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1 103548618 SMEVJCINNCYKTD-VKFLQFAXSA-N 396.959 4.080 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(Cl)cc1Cl 144028101 ZCDCYTUGUSNHGI-UHFFFAOYSA-N 380.680 4.134 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220557962 USUMTWSZPOMOHR-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB Cc1ccccc1CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 222737865 RXTPVDIIPLXYGC-ZHZULCJRSA-N 376.481 4.144 0 40 GIAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n(-c2ccccc2)c1C 222764739 RIHUVHOQGUBADQ-SFTDATJTSA-N 376.529 4.400 0 40 GIAB C[C@H]1Cc2cccc3c(=O)c(C(=O)NCc4ccc(Cl)cc4Cl)cn1c23 223094464 ZWFFMRRPHQGXMP-NSHDSACASA-N 387.266 4.355 0 40 GIAB CCC(C)(C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224035209 ORIOKAILPNIDEI-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccccc2F)CC1 224426197 JNDSCBTXCCVNPS-UHFFFAOYSA-N 396.890 4.200 0 40 GIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C 225013492 OFAORFPIBRKHKI-LEWJYISDSA-N 398.576 4.061 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225049214 NQVHHSYLCLGEEL-WOJBJXKFSA-N 396.531 4.014 0 40 GIAB COc1ccc(CCCNC(=O)c2cc(Br)ccc2Cl)cc1 225072769 OSXPFXAMIPUVMG-UHFFFAOYSA-N 382.685 4.474 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225496979 LRWLVYARUNOGBH-GOSISDBHSA-N 384.545 4.029 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)Cc1cccc(Br)c1 225614837 QZWLGJRPEDAEGT-CYBMUJFWSA-N 389.293 4.159 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O 229946709 FPTHJVUXGIMEGX-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB O=C(c1cccc(Br)c1)N1CC[C@@H](Oc2cccc3cccnc23)C1 238878304 OPQDYYZGASSXSS-QGZVFWFLSA-N 397.272 4.291 0 40 GIAB Cc1ccsc1CN1C[C@H]2[C@H](C1)n1cccc1C(=O)N2Cc1ccc(F)cc1 306138538 SAEPEBHZLZEPOC-PMACEKPBSA-N 395.503 4.079 0 40 GIAB C[C@@H](CNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 408707928 MRIDIMUDIMYUOE-DZGCQCFKSA-N 391.298 4.266 0 40 GIAB O=C1CCc2cc(C(=O)N3C[C@H](c4ccccc4)[C@H]4CCC[C@H]43)c(F)cc2N1 561133480 QCMZXHHRISMAFQ-HGHGUNKESA-N 378.447 4.119 0 40 GIAB OC[C@@]1(c2ccccc2)CCCN(Cc2ccccc2OCc2cccnc2)C1 585080686 DRDFSLJTOTVDTC-RUZDIDTESA-N 388.511 4.187 0 40 GIAB COc1ccc([C@@H](NC(=O)N(C)Cc2nnc(C)s2)c2ccc(C)cc2)cc1 663806373 HNOIOVSXAVMAOR-FQEVSTJZSA-N 396.516 4.095 0 40 GIAB COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1 1857523980 MJHHFDJNRRCUOB-UHFFFAOYSA-N 391.471 4.334 0 40 GIAB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(F)cc1 707556 GBTZAWCJVRNVCQ-INIZCTEOSA-N 386.732 4.089 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 804950 NGVXJWXOIMMIIH-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB CCc1cccc(CC)c1N(COC)C(=O)CSc1nc2ccccc2[nH]1 867427 LWTCKIMIWGZSJE-UHFFFAOYSA-N 383.517 4.417 0 40 GIAB Cc1cccc2cc(CN(Cc3cccs3)C(=O)c3ccco3)c(=O)[nH]c12 1346751 DAIUFCHLYZQGTN-UHFFFAOYSA-N 378.453 4.334 0 40 GIAB CCC(CC)C(=O)N(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCC1 1358996 OYBMIESPSBRAMQ-UHFFFAOYSA-N 375.538 4.309 0 40 GIAB O=C(NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1)c1ccccn1 1418775 JJPZPUDDQUPJTE-UHFFFAOYSA-N 399.494 4.030 0 40 GIAB CCOC(=O)[C@](NC(=O)OCc1ccccc1)(OCc1ccccc1)C(C)C 1736287 WWBOXHNDGMYILS-JOCHJYFZSA-N 385.460 4.045 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)Nc2nc3ccccc3s2)c1 2468193 BYFHBZLHJRITNH-UHFFFAOYSA-N 396.497 4.221 0 40 GIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)c1ccc2c(c1)OCCO2 3372052 PCNXZYDZIYWEJU-UHFFFAOYSA-N 390.391 4.290 0 40 GIAB Clc1ccc(-c2nnc(COc3ncnc4sc5c(c34)CCC5)o2)cc1 3443475 OKNARSPNDKNBKV-UHFFFAOYSA-N 384.848 4.462 0 40 GIAB COc1ccc(CNC(=O)COc2c(C)cc(Br)cc2Cl)cc1 3493698 PEHZBOFRUXXXPZ-UHFFFAOYSA-N 398.684 4.115 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 3551372 QGODGYNUYFQKQX-BXUZGUMPSA-N 397.447 4.125 0 40 GIAB O=C1N/C(=C\c2cc(Br)cs2)C(=O)N1Cc1ccc(Cl)cc1 4526115 AGWLCZZOGGNNPH-MLPAPPSSSA-N 397.681 4.257 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c(OC)c1 4658090 MTOZYXARBDZJPT-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB COc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)NCc2ccccc2)C3)cc1 4887950 TXXDTDXKRJPRCF-FRIKZZABSA-N 393.531 4.080 0 40 GIAB O[C@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccccn2)cs1 4914617 ATYYXAQYTSSQMS-BZNIZROVSA-N 382.411 4.212 0 40 GIAB CCc1ccc([C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 5407410 GODGXGKTTMVIRB-QFIPXVFZSA-N 385.504 4.331 0 40 GIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1OCc1ccccc1 5420204 IKNDXSUAHFQKDM-UHFFFAOYSA-N 388.467 4.251 0 40 GIAB O=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2sccn12 5780810 BPPMWKQZLOMGIR-UHFFFAOYSA-N 394.296 4.373 0 40 GIAB Cc1ccc(C)c(-n2nnnc2SCc2c(F)c(F)c(F)c(F)c2F)c1 6099036 TWWWIVIUYZZCOY-UHFFFAOYSA-N 386.349 4.267 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 6988817 LIJWNJIZTMOBHB-HSZRJFAPSA-N 389.426 4.455 0 40 GIAB CC[C@H](C)Cc1c(C)sc2nc(CNc3ccc4c(c3)OCO4)[nH]c(=O)c12 7002007 HBMLAGDWEQGTAY-NSHDSACASA-N 385.489 4.222 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1F 7057615 HRMMRQMSJAXWFN-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc2c(c1)CCC2 7822515 YBVFJKNPTOOTDN-ZDUSSCGKSA-N 398.557 4.075 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2CC)nc2ccccc2c1=O 8195354 KAFZPMREMBJJPD-UHFFFAOYSA-N 381.501 4.100 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccccc2OC)cc1 8499958 FIFIFTNRAXZRGX-GOSISDBHSA-N 385.460 4.448 0 40 GIAB CCOc1c(C[C@@H]2C(=O)Nc3ccc(Br)cc32)cccc1OC 8673642 LCXNFWNWPOXUNW-AWEZNQCLSA-N 376.250 4.135 0 40 GIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)c1ccc3c(c1)CCCC3)C2=O 8726335 QMEKZGWSGJYRSM-UHFFFAOYSA-N 396.531 4.275 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(N2CCC(C)CC2)n1C1CC1 8734142 XSCQCEZNQXLQAP-MRXNPFEDSA-N 399.564 4.277 0 40 GIAB Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCc1ccco1 8771825 LBVWFDCRQJPIAS-UHFFFAOYSA-N 390.852 4.272 0 40 GIAB CC1(C)CC(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)CC(C)(C)N1 8851256 LHSLSVRJEORGIC-UHFFFAOYSA-N 375.513 4.073 0 40 GIAB Cc1ccccc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 8904334 VXAGXLFRJLMTCZ-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccccc1SC[C@H]1CCCO1 9377300 YVEQSRMZQLDARL-QGZVFWFLSA-N 395.528 4.128 0 40 GIAB Cc1ccc(C)n1-c1nc2ccc(C(=O)NC[C@@H](O)c3ccccc3)cc2s1 9484695 FATWOZORCPCLAX-LJQANCHMSA-N 391.496 4.167 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nnc(Cc2ccccc2)n1CC)c1ccccc1 9663373 ZFVVAELCMOXSEJ-QGZVFWFLSA-N 394.544 4.423 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1C 9667706 OEMNBOSAPXBRHV-KRWDZBQOSA-N 396.512 4.250 0 40 GIAB O=C(Cc1ccc2c(c1)CCO2)Nc1c(-c2ccc(F)cc2)nc2sccn12 10126975 ZHBXSIQFNXIZTE-UHFFFAOYSA-N 393.443 4.318 0 40 GIAB Cc1ccc(-n2c(SC[C@@H](O)c3ccccc3)nnc2N2CCCCC2)cc1 10377503 PUFITZNXHVUTEP-HXUWFJFHSA-N 394.544 4.392 0 40 GIAB CCS(=O)(=O)Nc1cc2c(C(=O)OCc3ccccc3)c(C)oc2cc1C 11615826 AGHOOFMHFCGOJS-UHFFFAOYSA-N 387.457 4.168 0 40 GIAB Cc1cc2oc(C(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1Cl 11915885 PMTNCPOLGWMUQA-UHFFFAOYSA-N 397.906 4.099 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)CCC3)cnn1-c1ccc(C(F)(F)F)cn1 12562859 HQRIJOGKQUIVLT-UHFFFAOYSA-N 386.377 4.336 0 40 GIAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccccc4)c(=O)c23)cc1 12768789 LZSAKDVGILILHO-UHFFFAOYSA-N 389.480 4.462 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c1 12798688 DCEPMPFHEXOMGS-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB Cc1ccccc1OCCOC(=O)c1cccc(C)c1NC(=O)c1ccco1 12838915 AGDIAKSETNKEKX-UHFFFAOYSA-N 379.412 4.385 0 40 GIAB CCC[C@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccccc1 12913155 APNZOUMWHPGPCZ-FQEVSTJZSA-N 375.472 4.329 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)C(=O)O1 12940275 MHOPRHRSRSOBNY-NHYWBVRUSA-N 389.864 4.036 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12985309 UUQHBSLILPJTSD-HYSAVQALSA-N 376.500 4.124 0 40 GIAB COc1cccc([C@H]2C[C@@]3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1 13555211 LASHFXHNECDROM-UTKZUKDTSA-N 384.501 4.069 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 13710777 QYFDEZAEMILBFF-GOSISDBHSA-N 380.488 4.336 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(Cl)cc4)CC3=O)c2c1 13944639 GGUBODQYSIDPFW-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB CCN(Cc1cccc(F)c1)CN1C(=O)N[C@@](CC(C)C)(c2ccccc2)C1=O 14229355 RYSGYOWCEHBUEH-QHCPKHFHSA-N 397.494 4.099 0 40 GIAB COc1ccc([C@@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc1OC 15109967 ICZMBJXRVIFWCM-AWEZNQCLSA-N 381.457 4.378 0 40 GIAB C[C@H](OC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cl)cc1 15684853 ZITXXBUGJNGODN-HNNXBMFYSA-N 398.890 4.392 0 40 GIAB COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccnc2)cc1OC 15839909 AKUJAHJNTNCLIB-FQEVSTJZSA-N 382.847 4.272 0 40 GIAB COc1cc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc(OC)c1 16129985 BEGZJIMUXUBWJJ-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB O=C(C1CC1)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344243 KKKIHJZNZIOJBO-LBPRGKRZSA-N 381.423 4.340 0 40 GIAB O=C(c1cccs1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1 19376418 YQMQXXRNBSXAIS-OAHLLOKOSA-N 390.468 4.366 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccccn3)cc2n1 19522345 QOYRKMIFPHOGQI-INIZCTEOSA-N 375.398 4.043 0 40 GIAB CCCN1CCC[C@@](O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1 19705280 SQLDVRGFAPMXJF-NRFANRHFSA-N 390.549 4.123 0 40 GIAB CCc1cc(C(=O)Nc2ccc(C)cc2-c2cc(C)n[nH]2)c2c(C)noc2n1 19714498 MQSXYBFBYKAYTI-UHFFFAOYSA-N 375.432 4.353 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 20487677 WFKJSSCDBTWWAB-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1 21975548 LRVCMWQJIDBKCE-CQSZACIVSA-N 376.378 4.196 0 40 GIAB Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cccc2ccccc12 23579783 FNGPCDOMZMNVKW-BKUYFWCQSA-N 388.402 4.015 0 40 GIAB O=C(Cn1nnc2ccccc21)Nc1ccccc1-c1nc2ccccc2s1 24092689 IIEJQKNATVODLD-UHFFFAOYSA-N 385.452 4.347 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 24929003 UTOALVDNMFOQSP-MRXNPFEDSA-N 390.483 4.269 0 40 GIAB CCN(C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(F)cc1 25736301 YIYDUBHQYBKNOB-UHFFFAOYSA-N 387.414 4.192 0 40 GIAB CCn1cc(Cl)c(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)n1 28237295 BNUNELRHWWAUGD-UHFFFAOYSA-N 379.851 4.207 0 40 GIAB Cc1ncc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)cc2)o1 29857682 HQPKORSZTLCLIH-INIZCTEOSA-N 395.484 4.202 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3F)on2)c1 30038674 WQAYAEBQEVIZSB-IBGZPJMESA-N 396.418 4.475 0 40 GIAB CCOC(=O)[C@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(c1ccccc1)C(F)(F)F 32069546 GBGLXQDOGHCYJD-ZHALLVOQSA-N 379.378 4.242 0 40 GIAB CC(=O)c1cc(CCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)oc1C 32892917 VUHUGBZRDMJMRW-MRXNPFEDSA-N 379.460 4.006 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)s1 32906394 ZHJXECQVLJMUNF-INIZCTEOSA-N 389.523 4.446 0 40 GIAB CCCn1nc(-c2nn3c(-c4cc(Cl)ccc4F)nnc3s2)cc1C 36365579 SBTQNYGSSREUSB-UHFFFAOYSA-N 376.848 4.227 0 40 GIAB Cc1ccc(Cn2nc(-c3cn(C)nc3C)c(Cl)c2-c2cn(C)nc2C)cc1 36611593 XBZKMAXHRXDMSC-UHFFFAOYSA-N 394.910 4.311 0 40 GIAB CCc1cc(C(=O)N2CCC(C)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1 36621592 LMGWYUDIBOKILT-UHFFFAOYSA-N 392.503 4.172 0 40 GIAB O=C(NC[C@@H]1COC2(CCCCC2)O1)C1c2ccccc2Oc2ccccc21 38936630 JRPAHLANQUZRSV-MRXNPFEDSA-N 379.456 4.116 0 40 GIAB O=C(Nc1nc(-c2cccc(Cl)c2)cs1)c1cn(Cc2ccccc2)nn1 40089230 RPUGWKJSUGJGHL-UHFFFAOYSA-N 395.875 4.356 0 40 GIAB CCOC(=O)N1CCC(NC(=O)Nc2c(CC)ccc(Cl)c2CC)CC1 40103334 QIRVFRGPTBTUNH-UHFFFAOYSA-N 381.904 4.207 0 40 GIAB COc1ccc(F)cc1-c1csc(NC(=O)[C@H]2COc3ccccc3C2)n1 40111339 BTSLLFZGKIWPCR-CYBMUJFWSA-N 384.432 4.148 0 40 GIAB CN(C)C1(CNC(=O)Nc2cccc(OCc3cccc(F)c3)c2)CCCC1 40152326 GJZOAILIOYMLCH-UHFFFAOYSA-N 385.483 4.401 0 40 GIAB COc1ccc(CNC(=O)Nc2cccc(-c3cn4c(n3)CCCC4)c2)cc1 48353863 RTEZBWCSAIUSSG-UHFFFAOYSA-N 376.460 4.217 0 40 GIAB CCc1noc(-c2cnc3nc(C)ccc3c2Nc2ccc(OC)c(OC)c2)n1 49420750 YNJFLKZBEDSZIS-UHFFFAOYSA-N 391.431 4.311 0 40 GIAB O=C(NC1CCN(Cc2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1 54009887 MPKTVHVXNMDITN-UHFFFAOYSA-N 397.950 4.328 0 40 GIAB CC(C)(C)O[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 56963200 MZZNYUHZVGTNTG-OAHLLOKOSA-N 397.471 4.184 0 40 GIAB CCC(=O)Nc1nc2ccc(NC(=O)COc3ccccc3Cl)cc2s1 57312857 HMWOXPTWVYVTPA-UHFFFAOYSA-N 389.864 4.316 0 40 GIAB CC(=O)N1CCCc2cc(C(=O)CN3CC=C(c4ccc(F)cc4)CC3)ccc21 57822676 NYMRGVXVNKUVKT-UHFFFAOYSA-N 392.474 4.097 0 40 GIAB CCc1nc(-n2cccc2)sc1C(=O)NCc1ccc(C(F)(F)F)cc1 67245689 ZTXWGDPSJRLJBH-UHFFFAOYSA-N 379.407 4.445 0 40 GIAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCCOC(C)C 67259130 JFTLOEJTQWXJFA-UHFFFAOYSA-N 387.505 4.109 0 40 GIAB O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)C1(c2cccs2)CCCC1 70636425 DZSYEMLOVBIRMH-GOSISDBHSA-N 383.435 4.126 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](O)(c1ccccc1)C1CC1 70967276 GOABKRAXGGCEGF-QFIPXVFZSA-N 396.874 4.331 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)N1CCCC1 72348788 WLSNJNQTYVGSHD-LJQANCHMSA-N 397.950 4.128 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCCN(C(=O)C2CCC2)C1 72391258 YKDKTXLRCIIJQT-RUZDIDTESA-N 390.527 4.051 0 40 GIAB CCOc1ccccc1NC(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101186 IHPYSIMTMUQCEL-UHFFFAOYSA-N 394.397 4.136 0 40 GIAB CCOC(=O)c1sc2ncnc(N[C@@H](c3cnn(C)c3)C(C)(C)C)c2c1C 95409776 FNWDCTMHIBKJFY-HNNXBMFYSA-N 387.509 4.109 0 40 GIAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc3c2ccn3C(C)C)n[nH]1 95472659 JHTYTSVNAHXPRG-UHFFFAOYSA-N 376.464 4.215 0 40 GIAB C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95496410 QYYDXDSPYPOWRO-RVFAEQKHSA-N 378.553 4.088 0 40 GIAB O=C(C[C@H]1CC2(CCN(C(=O)c3cccs3)CC2)c2ccccc21)NC1CC1 96053012 YRHUOYUARXGVAA-INIZCTEOSA-N 394.540 4.078 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)CSCc3ccc(F)cc3)n2)cc1 96257927 RPUUDKFOYLZWGC-UHFFFAOYSA-N 385.464 4.076 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 101716117 UJTRLZADDMBHFV-UEXGIBASSA-N 398.547 4.023 0 40 GIAB Cc1ccccc1NC(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 102529129 LGTVUQZQRQIPSN-UHFFFAOYSA-N 383.451 4.491 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 136690553 AGRHIGKAISJCAN-DLVCFXQMSA-N 388.467 4.203 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C)cc3)CC2)c1C 219862015 ZBMGEOCNKRFEER-UHFFFAOYSA-N 380.488 4.335 0 40 GIAB COc1ccc(/C=C/C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(OC)c1OC 222908648 WYCJCVTXYICTIK-WCRPCQDQSA-N 395.499 4.482 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224312583 LMTNEHNQUDVAOS-UHFFFAOYSA-N 388.533 4.047 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc[nH]2)N1c1ccc(Br)cc1 224484707 GLYZPBRJFYXIBL-IRXDYDNUSA-N 399.317 4.349 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225092780 GRCPLLBFFLKIRV-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)ccc1C 225426597 VJMAMOCZDMDPER-HNNXBMFYSA-N 389.517 4.119 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCCc2cccc(OC)c2)c(C)c1 225554262 RKPOUHAOOTTWHQ-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225702375 MSJLXYUONMSBBM-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225719805 MYINQPQBTRLDRU-OAQYLSRUSA-N 396.531 4.014 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCC)c(C(=O)OC)c2)CCC[C@H](C)C1 225853360 MDQSKKBKEZNXDQ-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(C)c3nc(N)sc3c2)cc(C)c1Cl 226311808 ADGADRLQLBTIKB-UHFFFAOYSA-N 375.881 4.475 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C[C@H](c1ccccc1)O2 226761754 WQVQFSGTZRSRDT-SWLSCSKDSA-N 389.238 4.026 0 40 GIAB O=C(Cc1ccccc1Cl)NC[C@](O)(c1ccsc1)c1cccs1 253406556 USIQCHSDCPWDOK-SFHVURJKSA-N 377.918 4.058 0 40 GIAB COc1ccccc1C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]21 257260390 LCQSOJYQKUNUNT-YHBROIRLSA-N 393.483 4.227 0 40 GIAB CC(C)c1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cccs4)o3)CC2)[nH]n1 257336182 YNMGJNOSHWRVGE-HDJSIYSDSA-N 399.520 4.348 0 40 GIAB CC(C)n1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccco2)CC1 306130464 JHFHZCVWHQCYIQ-UHFFFAOYSA-N 377.444 4.248 0 40 GIAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)n1 408544037 RLIBZQZECHVSDW-NVXWUHKLSA-N 381.526 4.188 0 40 GIAB COc1cc(C(=S)NC[C@@H]2CCCO2)cc(Cl)c1OCc1ccccc1 408572355 GKDINUMXSYLHSI-INIZCTEOSA-N 391.920 4.372 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 408583555 IHHOVZLQONVJCW-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CN(C(=O)[C@@H]1CCO[C@H]1c1ccnn1C)c1ccc2c(c1)oc1ccccc12 514582163 LFGACKFRVGZPNC-DYESRHJHSA-N 375.428 4.060 0 40 GIAB CC(C)[C@@H](NCc1ncc(Cl)cc1Br)[C@@H](O)c1ccccc1 527699386 FPWRHMOAIOQMAQ-SJORKVTESA-N 383.717 4.345 0 40 GIAB Cc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 635442383 VDRUPYKJGXKTKU-MRXNPFEDSA-N 390.365 4.389 0 40 GIAB COCCNC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2c(C)cccc2C)c1 667072558 IYYZYCDTHRPQNJ-HXUWFJFHSA-N 395.503 4.049 0 40 GIAB CC1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1 901890 CYKPWNNUDUEQJU-UHFFFAOYSA-N 385.411 4.106 0 40 GIAB COc1ccc(CCNC(=O)CSc2cc(C)c3ccccc3n2)cc1OC 1004584 HQWIENKOQHPUFD-UHFFFAOYSA-N 396.512 4.011 0 40 GIAB Cc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)o3)ncnc12 1035463 PEHWQUMDGURJNJ-UHFFFAOYSA-N 392.469 4.453 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)C1 1329564 JBBAIMLFVVRRNJ-HUUCEWRRSA-N 380.517 4.222 0 40 GIAB CC(C)(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O 2263035 DCVSXVNUAZHGRI-UHFFFAOYSA-N 383.879 4.022 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(C3CCCCC3)n2N)c(Cl)c1 2391920 LHSPSTKMPNPUHW-UHFFFAOYSA-N 393.944 4.041 0 40 GIAB CCCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1 2973357 LYKIZYYNROOZRT-UHFFFAOYSA-N 381.501 4.027 0 40 GIAB O=C(CSc1nnc(-c2ccco2)o1)NC(c1ccccc1)c1ccccc1 3094667 ZMMYKZJVKMHQLK-UHFFFAOYSA-N 391.452 4.328 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1 3412855 PLTVNAZKFRTVNI-UHFFFAOYSA-N 375.877 4.346 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(F)cccc1Cl 4033151 GEEZUQWJDZWZTM-UHFFFAOYSA-N 396.809 4.450 0 40 GIAB CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1 4062232 ZCGBZAAFUIVOKT-UHFFFAOYSA-N 382.514 4.193 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccc(OC)cc1 4815114 FHFNDUOKKMPZGL-WOJBJXKFSA-N 376.460 4.154 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2Cl)n2ncnc2N1 4878852 NSMQZOSAZWRVGC-LJQANCHMSA-N 393.878 4.476 0 40 GIAB C[C@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)[C@@H](C)C1 5043624 XYFJGNDRIGZIKX-JFILPPLUSA-N 396.413 4.397 0 40 GIAB O=C(Nc1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 5184722 FBKBNUFAQHQZSX-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)cc1 5858804 UNJQZFANCYBFFR-OAHLLOKOSA-N 394.500 4.112 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2Cc2ccccc2)[C@@H]1C 6049466 UDCVNMWZMLUMEY-NJNPRVFISA-N 379.500 4.375 0 40 GIAB O=C(Cc1cn2ccsc2n1)NCCC(c1ccccc1)c1ccccc1 6423928 VRFWXVGVOGHJKL-UHFFFAOYSA-N 375.497 4.277 0 40 GIAB Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 6623289 QPJVODNHHLQLKZ-UHFFFAOYSA-N 394.452 4.083 0 40 GIAB O=C1c2ccccc2N[C@H](c2cnn(Cc3ccccc3)c2)N1Cc1ccco1 7113105 XGCSMQNFEABKEH-QFIPXVFZSA-N 384.439 4.291 0 40 GIAB COc1ccc(-c2n[nH]c(SCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 7470766 VRIAIPZDVIVPIL-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB COc1ccc(CN(CC(=O)N[C@H](C)c2cc3ccccc3o2)C2CC2)cc1 7662394 CWUZNROMBPZREX-MRXNPFEDSA-N 378.472 4.283 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@H](NC(C)=O)C(C)C)n2)c2ccccc12 8229590 ADQDVJIISWTXQG-LJQANCHMSA-N 397.500 4.071 0 40 GIAB COc1cccc(-c2nnc(SC[C@H]3CCOCO3)n2-c2ccc(C)cc2)c1 8390656 CJTURVCBBRATNO-LJQANCHMSA-N 397.500 4.106 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)N1CCC(c2nc3ccccc3s2)CC1 8586612 OHLRZAHTOJWEAH-OAHLLOKOSA-N 396.512 4.478 0 40 GIAB CCn1c(SCCCOc2ccc(C=O)cc2OC)nnc1-c1ccccc1 8731794 IZUPQVNWHQVUIE-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Cl)c1 8867752 PWIWLBJDIZTDSJ-IBGZPJMESA-N 397.858 4.418 0 40 GIAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2csnn2)c1 9250854 UIQRZEGWTVVRBV-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB Clc1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1Cl 9306620 WIWMSMWQCUBFRL-UHFFFAOYSA-N 378.244 4.403 0 40 GIAB CN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(C)(=O)=O 9356066 ITUFHHQJGATBPH-UHFFFAOYSA-N 396.468 4.127 0 40 GIAB Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)nc2ccccc12 9357560 ARZIQRABMBRULR-INIZCTEOSA-N 381.439 4.385 0 40 GIAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 10109607 IJGVJXPUHUEHGW-WMZOPIPTSA-N 399.874 4.026 0 40 GIAB Cc1cc2nc(Nc3nc(-c4ccc(F)cc4)cc(=O)[nH]3)nc(C)c2cc1C 10157409 ADMQVRBPHGQXDC-UHFFFAOYSA-N 375.407 4.188 0 40 GIAB Cc1ccc(-c2nn3c(COc4ccc(Cl)cc4Cl)nnc3s2)cn1 10312262 NNJGCGZARNDNNY-UHFFFAOYSA-N 392.271 4.442 0 40 GIAB Cc1ccccc1CS(=O)(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 10543796 CHBSNYBSVJTXLT-UHFFFAOYSA-N 399.487 4.333 0 40 GIAB O=C1C[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c2ccccc2N1 10642619 SRDNPKFAGJCRCR-LBPRGKRZSA-N 385.395 4.153 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 10796194 KSFSLJSRCNXTGI-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB Cc1ccc2oc(C(=O)Nc3ncc(Cc4ccccc4)s3)cc(=O)c2c1 11689970 QEKDZNYCGNGWRB-UHFFFAOYSA-N 376.437 4.401 0 40 GIAB Cc1ccc2c3c([nH]c2c1C)CCN(C(=O)C[C@H](C)n1nc(C)c(C)c1C)C3 12325744 XQLFRASZMYMASP-AWEZNQCLSA-N 378.520 4.443 0 40 GIAB O[C@@]12CCCC[C@@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1 12391214 CMCSTRPAGBNPKS-NQIIRXRSSA-N 376.541 4.140 0 40 GIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1cn2ccccc2n1 12547497 MNILKSCDYJQIMR-UHFFFAOYSA-N 398.677 4.032 0 40 GIAB COc1cccc(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 12642982 GOLDTQVTSFGHKK-UHFFFAOYSA-N 378.394 4.495 0 40 GIAB C[C@@H](Sc1n[nH]c(/C=C/c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1 12878886 BLUKMQYGIQTQGQ-XZHRJIJLSA-N 375.457 4.065 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12977474 UNOFKSQEIWHGRI-UHFFFAOYSA-N 383.854 4.426 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3C)cc2c1 13639170 VMQIONZUIRWFPV-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCc1nn(CC(=O)Nc2cccc(Cl)c2Cl)c(=S)n1-n1cccc1 16807034 KYOYBALKNWWJNL-UHFFFAOYSA-N 396.303 4.035 0 40 GIAB Cc1cc(NC(=O)c2ccc(N(C)C)cc2)n(-c2nc3ccccc3s2)n1 16851017 LWPHFAQTNPJNIK-UHFFFAOYSA-N 377.473 4.109 0 40 GIAB COc1ccc(C2(C(=O)N3CCC(Cc4ccccc4)CC3)CCOCC2)cc1 16985517 ZXEBUXSKQCCQAS-UHFFFAOYSA-N 393.527 4.225 0 40 GIAB C[C@H](c1ccccc1)N(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21 18124728 QSXFJDLHADUXJI-OAHLLOKOSA-N 376.485 4.379 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)CCc2ccccc2)c1C 19558133 SJHXKOFMIKUIBN-HXUWFJFHSA-N 392.503 4.378 0 40 GIAB Cc1nc([C@H]2CCCCN2C(C)C)nc2c1CCC(=O)N2Cc1ccccc1 19703713 DCAOKELIFCMJJO-HXUWFJFHSA-N 378.520 4.200 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1Sc1ccccc1 19987863 NOPKCYSKVYGTFA-UHFFFAOYSA-N 390.464 4.202 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2cccc(Cl)c2)cc1OC 20456962 LNBXRQYWYAAAAM-UHFFFAOYSA-N 379.909 4.249 0 40 GIAB CCCc1cc(C(=O)Nc2sc(C(=O)CC)c(C)c2C(=O)OCC)no1 20595836 NQFKEYYMWRGMDP-UHFFFAOYSA-N 378.450 4.019 0 40 GIAB CCN1CCc2nc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCC5)sc2C1 21294255 IYEWJHRBYMCDSY-UHFFFAOYSA-N 380.517 4.134 0 40 GIAB CCc1nc2sc([C@H](c3ccccc3)N3CCc4ccccc4C3)c(O)n2n1 22855041 FDSZWOQYRPXRQA-IBGZPJMESA-N 390.512 4.207 0 40 GIAB CCCCc1noc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)n1 25062450 VNCCCRONOLYDJL-UHFFFAOYSA-N 392.484 4.404 0 40 GIAB O=C(CCN1CCCN(Cc2ccc(F)cc2)CC1)Nc1ccccc1Cl 25934804 XPFPWZBXOPMSSI-UHFFFAOYSA-N 389.902 4.016 0 40 GIAB Cc1c(C(=O)N(C)Cc2ccsc2)cnn1-c1ccc(Br)cc1 26090283 YJOZYKUQDYDFAD-UHFFFAOYSA-N 390.306 4.277 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27582915 CUKYWQWEDBJTFN-JOCHJYFZSA-N 382.504 4.051 0 40 GIAB biogenic CCCC[C@H](CC)CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 29710076 MOCRDGTWEQNNKC-HNNXBMFYSA-N 394.562 4.495 0 40 GIAB CC(C)CN1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)CC1=O 29786719 OVOHGPFUTRZNFF-CVDCTZTESA-N 390.483 4.143 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cccc2ncccc12 32903434 PYKIRHNXIIVZSX-OAQYLSRUSA-N 379.891 4.455 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H](c2cccs2)C(C)(C)C)cc1OC 32916391 UJPFSXDLKVJWFQ-KRWDZBQOSA-N 383.535 4.139 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cc(OC)ccc2OC)cc1 36358074 OXIHZKOMZBOKDG-KRWDZBQOSA-N 379.416 4.022 0 40 GIAB CNC(=O)c1ccc(/C=C/C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1 36393767 WODZMLZWCFQLHR-NAVGAYGYSA-N 392.499 4.212 0 40 GIAB COc1ccc(-c2cc(SCC(=O)Nc3cccc(C(C)=O)c3)ncn2)cc1 36709734 OEYXCAJGHXUGNP-UHFFFAOYSA-N 393.468 4.086 0 40 GIAB Cc1c(C)n(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc12 37100484 SKMZPKPNWFRZTA-UHFFFAOYSA-N 381.907 4.374 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N[C@H](C)COc1ccc(OC)cc1 38755441 UIHQJXLEJZPADE-KDOFPFPSSA-N 377.868 4.090 0 40 GIAB CCOc1ccccc1/C=C/C(=O)OCc1ccc(OCc2nccn2C)cc1 40134851 SNLDIQNYUADNCL-JLHYYAGUSA-N 392.455 4.154 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)c(OC)c1OC 40266666 RXHLWRVTTHUZTC-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB Cn1c(COc2ccccc2Cl)nnc1Sc1cnc2ccccc2n1 41873235 IOSVDRFVVWBHLD-UHFFFAOYSA-N 383.864 4.142 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 42646672 XOLNRDXHBXKYKB-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 48234145 IBZMDJQVJUJYQO-SJORKVTESA-N 398.528 4.053 0 40 GIAB COC(=O)c1cnc(NC(=O)/C=C/c2sc3ccccc3c2Cl)s1 48326407 BRFJFNLZUMQSEK-VOTSOKGWSA-N 378.862 4.450 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3ccnn3Cc3cccc(Cl)c3)cnc21 54277617 VGKNKFFEVSQEHK-UHFFFAOYSA-N 394.866 4.163 0 40 GIAB O=C(N[C@H]1CCCc2[nH]c(=O)ccc21)C1(c2cccc(Cl)c2)CCCCC1 56401432 DMNZFYQXDUQRTR-IBGZPJMESA-N 384.907 4.424 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3F)n[nH]2)c(OC)c1 57413131 ZKZIPBRMEFASPO-UHFFFAOYSA-N 375.787 4.139 0 40 GIAB C[C@H](NC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1)c1cccc(Cl)c1 65621483 ISDHBKORNFDDJM-WDEREUQCSA-N 392.937 4.387 0 40 GIAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1ccccc1Br 67946112 JFAKVOMZNLHRSA-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 71844425 LFUCUSJMOHDMJU-FGZHOGPDSA-N 378.516 4.218 0 40 GIAB Clc1ccc(CN2CC[C@@H](c3nc(-c4ccncc4)no3)C2)cc1Cl 72389926 QVNYHRCMUMXPFS-CQSZACIVSA-N 375.259 4.428 0 40 GIAB Fc1ccc(Cc2noc(OCc3coc(-c4ccc(F)c(F)c4)n3)n2)cc1 79031525 RYXPOYHSVINSFJ-UHFFFAOYSA-N 387.317 4.312 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@H]1CCN(C(C)C)C1 84064623 AMHRMNSHAWDROM-HNNXBMFYSA-N 397.466 4.350 0 40 GIAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N[C@H]1CCSc2c(F)cccc21 84445564 FHJDOEZZYUNECQ-AIADIJKESA-N 379.460 4.378 0 40 GIAB COc1ccccc1CCNC(=O)c1nc(Br)sc1C(C)C 95479159 GKRFEQHUJCXOCZ-UHFFFAOYSA-N 383.311 4.010 0 40 GIAB O=C(C[C@H](O)c1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)nc1 95983665 YTJWNDOIYURXGU-SFHVURJKSA-N 395.846 4.050 0 40 GIAB C[C@@H](CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCOc2c(Cl)cccc21 97016637 TUSYKBNVQFVSGR-IFXJQAMLSA-N 398.890 4.218 0 40 GIAB CCn1c(=O)c(C(=O)Nc2ccc(Cl)cc2Cl)c(O)c2ccccc21 100536989 QGRKUDVAPINLKF-UHFFFAOYSA-N 377.227 4.286 0 40 GIAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2ON1c1ccccc1 101127553 QOYHOFGUUCNIKW-VJBWXMMDSA-N 398.462 4.355 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 103505661 AMAMFJGDDBLJRY-MXSMSXNCSA-N 384.549 4.247 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc(I)cn2)cc1 105867180 VRYQSFOOYXCKMK-UHFFFAOYSA-N 396.228 4.117 0 40 GIAB C[C@H](c1ccccc1)n1cnn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1=S 106115990 HJXLJUJVEZSLPP-OXQOHEQNSA-N 398.507 4.193 0 40 GIAB COc1ccc(CC(=O)N2CCS[C@H](c3ccccc3C)CC2)cc1OC 219279007 NXOWASUDUYPOCZ-NRFANRHFSA-N 385.529 4.262 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1cccc(CN2CCCC2)c1 224625020 WHVXOSOMOGMCQQ-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225017209 HTIZTBJKXQILRY-VQTJNVASSA-N 380.532 4.260 0 40 GIAB O=C(Cn1ccc(=O)c2cc(F)ccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 225750531 VISYKPXEUWKJOI-UHFFFAOYSA-N 398.743 4.452 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)COc1cccc(C(F)(F)F)c1 225814216 VTDUSODTQYLQDK-GOSISDBHSA-N 379.378 4.287 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@H](c2noc(-c3cccs3)n2)C1 245171839 XXKCSEALUBIYSQ-LBPRGKRZSA-N 389.477 4.045 0 40 GIAB Cc1cccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)n1 257333496 YBUPWBZSNYSARG-FQEVSTJZSA-N 379.435 4.475 0 40 GIAB CCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 260814777 NNCSGOJPVSIHBG-NPPFBWRTSA-N 376.541 4.187 0 40 GIAB COc1cccc(CN2CC[C@]3(C2)Cn2c(-c4ccc(C)cc4)cnc2CO3)c1 306130457 JGZGICXILAOEBD-DEOSSOPVSA-N 389.499 4.042 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC(=O)c1ccccc1 408610848 UPXSTTQHPGJPGZ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1cccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)c1C 408628064 SLWWJCAFPUPSHC-UHFFFAOYSA-N 392.480 4.118 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1 409168802 NRDNSEUWVZXWKP-GZTJUZNOSA-N 380.469 4.287 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)Nc1ccccc1Cl 409236929 GYPBNJPJAGZCDI-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 409411018 SHWAICAPEZCPGU-UHFFFAOYSA-N 388.533 4.189 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(-c2ccsc2)o1 575611071 UJRHHLLQELPHGP-UHFFFAOYSA-N 381.432 4.478 0 40 GIAB Cc1nn(CCNC(=O)c2ccc3ncsc3c2)c(C)c1-c1cccs1 575612327 BCXAJNKBICRMBU-UHFFFAOYSA-N 382.514 4.268 0 40 GIAB CC1(C)CN(C(=O)NCc2csc(-c3ccccc3)n2)[C@H]1c1cccnc1 578364783 HRGATMVHGLEODX-SFHVURJKSA-N 378.501 4.498 0 40 GIAB O=C(CN1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1)Nc1ccccc1 583621900 NZASNOAEANYYRZ-GOSISDBHSA-N 380.423 4.041 0 40 GIAB Cc1cc(OCC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccn1 1775968228 TWWHLNSSGAXDBH-UHFFFAOYSA-N 378.394 4.340 0 40 GIAB CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)c(C)oc2cc1OC(C)=O 630500 LUEZIAUUCMVXNF-UHFFFAOYSA-N 398.411 4.416 0 40 GIAB biogenic CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Cl)c1 641153 FWYZQKMSTMBJBQ-GOSISDBHSA-N 385.851 4.005 0 40 GIAB Cc1nc(SCC(=O)NCCc2ccccc2)c2c3c(sc2n1)CCCC3 703658 IAMPTZMDVMJNGT-UHFFFAOYSA-N 397.569 4.330 0 40 GIAB C[C@H](NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O)c1ccccc1 2260196 VJNWBLWUVDABDG-SFHVURJKSA-N 397.478 4.331 0 40 GIAB Cc1c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)oc2ccccc12 2627466 QFKRJUANORDLJE-UHFFFAOYSA-N 391.467 4.379 0 40 GIAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ccc(Cl)cc1 3217345 OJOLNMYKGXGXOD-UHFFFAOYSA-N 375.827 4.473 0 40 GIAB CC[C@@H]1CCCCN1C(=S)NC(=O)c1cc(Br)ccc1Cl 3258867 IFMXVPDSPGZMOP-LLVKDONJSA-N 389.746 4.382 0 40 GIAB C[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1 3285883 XHPRNNZXAQDAPX-CQSZACIVSA-N 395.484 4.060 0 40 GIAB CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1OC 3453411 XJCOOCQMCVDBLZ-UHFFFAOYSA-N 383.473 4.053 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Cl 4177266 RCENQAPHURIXIP-NSHDSACASA-N 392.908 4.094 0 40 GIAB O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)[C@H]1COc2ccccc2O1 4325402 VNUOLPQMFVBIFW-GFCCVEGCSA-N 381.240 4.382 0 40 GIAB Cc1[nH]c(SCC(=O)N2CCCc3ccccc32)nc1Cc1ccccc1 4492615 GPUXFABEAQLCPD-UHFFFAOYSA-N 377.513 4.380 0 40 GIAB O=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1ccccc1F 4852645 DXLBVLOYDWPRLP-UHFFFAOYSA-N 392.459 4.350 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc(OC)c(OC)c1 4909700 BMYIYPUUYIPLSH-OAQYLSRUSA-N 395.434 4.188 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2cn3c(n2)SCC3)cc1 5083887 LYVWBZNYJPVJNU-UHFFFAOYSA-N 385.876 4.327 0 40 GIAB O=C(C[S@@](=O)Cc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 5249077 WPBJNUQZZDZLOZ-XMMPIXPASA-N 375.799 4.246 0 40 GIAB CCn1c(SCc2cn3cc(C)ccc3n2)nc2sc(C)c(C)c2c1=O 5254640 FKESGMSDISEBSZ-UHFFFAOYSA-N 384.530 4.343 0 40 GIAB Cc1ccccc1C(=O)Nc1cc(-n2c(C)nc3ccccc3c2=O)ccc1F 5259059 YPBAIMJNTXWWFI-UHFFFAOYSA-N 387.414 4.394 0 40 GIAB COC(=O)/C(=C1/OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccc(Cl)cc1 5810817 JBQCSDVNSJFDOK-BMRADRMJSA-N 391.206 4.404 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)[C@@H]1C 6587783 ANJPOAVGPAPQDL-SVMVAKDDSA-N 379.500 4.380 0 40 GIAB CCOc1ccc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1OCC 6649263 VPXUUFPCOXSWDW-UHFFFAOYSA-N 381.394 4.475 0 40 GIAB CN(C)CCCNCC[C@@]1(c2cccc(C(F)(F)F)c2)CCOC(C)(C)C1 6754882 OJCYXHBQKMVYAZ-HXUWFJFHSA-N 386.502 4.464 0 40 GIAB O=C(CCCOc1ccccc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 6887174 TVQDDHUHEQCIAI-UHFFFAOYSA-N 390.487 4.469 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C)c(C)n1C1CC1 7235955 MIIBLQSAEFRXPY-UHFFFAOYSA-N 384.480 4.349 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CC(=O)N(c2ccccc2F)C1 7399369 IGGIYULEBXTUDN-SNVBAGLBSA-N 398.768 4.072 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(Br)cc1 7686970 GAHAKULLMXLRNU-HNNXBMFYSA-N 379.323 4.078 0 40 GIAB Cc1cccc(N2N=C(C(=O)N3CCCSc4ccccc43)CCC2=O)c1 7736025 OPVBOEUIEDWXJT-UHFFFAOYSA-N 379.485 4.007 0 40 GIAB O=C(Oc1ccccc1Br)c1cc(Cl)c2c(c1)OCCCO2 7783608 RVYSDXCQNHKQEC-UHFFFAOYSA-N 383.625 4.483 0 40 GIAB COc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(OC)c1 8744635 YURMAOUOFYRFHU-UHFFFAOYSA-N 395.434 4.160 0 40 GIAB Cc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1F 10218844 FZWASJJWPWJZOR-UHFFFAOYSA-N 386.430 4.312 0 40 GIAB COc1ccc(S(=O)(=O)NCCC2CCCCCC2)cc1Br 10543504 CRLARNQISVOAJG-UHFFFAOYSA-N 390.343 4.097 0 40 GIAB O=C(CCc1ccccc1)Nc1nnc(-c2ccc(Br)s2)o1 11695462 JSSBDNPAJWIRGZ-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)c3ccccc3)n2)cc1 12444152 XXYJSTBOCFBDGA-UHFFFAOYSA-N 398.509 4.308 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)[C@@H](C(=O)NC1CC1)c1ccccc1 12515866 FNCBPSGVHMPXQS-HSZRJFAPSA-N 377.532 4.129 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1 12559760 BWBOYIGXRBQTRF-GOSISDBHSA-N 392.261 4.314 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCc1nc2ccccc2s1)c1ccc(F)cc1 12560302 DMAWEMXLNQLRLC-HXUWFJFHSA-N 394.475 4.007 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3cc(-c4ccccc4)no3)CC2)c(F)c1 12593003 WCQBLBXTQYERAS-UHFFFAOYSA-N 379.435 4.006 0 40 GIAB COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=S)NCC(C)C)C3)c2C)cc1 12603342 BXNGMGCFSJHSHG-QZTJIDSGSA-N 398.576 4.030 0 40 GIAB biogenic,in-vitro Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)cc2)cc1 12772060 KKVNRFSVKRZTOR-GHTZIAJQSA-N 382.485 4.180 0 40 GIAB COc1cc(OC)c(NC(=O)c2cc(-c3csc(C)n3)cn2C)cc1Cl 16231674 NBVWOAWZGLLOMG-UHFFFAOYSA-N 391.880 4.380 0 40 GIAB O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccc2c(c1)OCCO2 16450640 JLUQDKBAXZMIRS-UHFFFAOYSA-N 399.834 4.123 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCc2cccnc2)cc1OC 19561373 NXIMRGNMTGBKIG-PLWWPAAYSA-N 394.515 4.120 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20036836 MGAGILADFMERHC-ZRGXPQFDSA-N 378.516 4.010 0 40 GIAB COc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1-c1ccc(CO)o1 20141872 MWLGDPSMRNADDA-UHFFFAOYSA-N 381.428 4.487 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 20453625 NGBLHTFGFUANCR-QFIPXVFZSA-N 392.474 4.485 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccc(-n2cnnc2)n1 21157477 IVPQSJUHKTWNGL-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 22519932 JXEHALNCFLVSII-IBGZPJMESA-N 393.314 4.500 0 40 GIAB Oc1c([C@H](c2ccccc2F)N2CCCC2)sc2nc(-c3ccco3)nn12 22852095 XNMRDCUHUSHAPO-HNNXBMFYSA-N 384.436 4.081 0 40 GIAB O[C@H](COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1 23118772 CIOAJOQLXNPPEI-NRFANRHFSA-N 396.918 4.055 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)c3ncc(Cl)c(Cl)c3Cl)cn2)n1 24571794 OYLLXLAPZIEWFO-UHFFFAOYSA-N 396.665 4.492 0 40 GIAB O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)N1CCCCCC1 24950003 TWJIMIJGMASFCJ-HXUWFJFHSA-N 397.544 4.010 0 40 GIAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 25071555 LFTSFMIBRWYEOI-UHFFFAOYSA-N 383.513 4.458 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)cc1C 27581586 HWTBDZRKZIBBDG-NRFANRHFSA-N 386.923 4.289 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCCC2)cc1 27663867 MFLHSVFYMMYIPT-OAQYLSRUSA-N 386.923 4.371 0 40 GIAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccncc4)c3)no2)cc1 28221900 DNCQRVYKTJXUIA-UHFFFAOYSA-N 386.411 4.450 0 40 GIAB CCN(C(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12)[C@@H](C)COC 32801681 QSNYEFQQTQVAJS-INIZCTEOSA-N 378.472 4.407 0 40 GIAB COC(=O)c1cc(Cl)c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC 32905727 CDAPJLOTXBACSN-JTQLQIEISA-N 398.242 4.195 0 40 GIAB Cc1ccc(-c2noc(COc3ccccc3C(=O)Nc3nccs3)n2)cc1 33012947 BRFOCEHZTHFBPV-UHFFFAOYSA-N 392.440 4.333 0 40 GIAB O=C(CSCc1cc(=O)c2cccc(F)c2[nH]1)Nc1cccc(Cl)c1 33064176 HALCUERDAGUYKL-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB CCc1cc(C(=O)NCCc2ccccc2)c2c(C)nn(Cc3ccccc3)c2n1 36621633 YTLNZWQPEWKEMF-UHFFFAOYSA-N 398.510 4.323 0 40 GIAB O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)o2)c1 39772751 WBCOMCHEJCILPV-UHFFFAOYSA-N 398.422 4.170 0 40 GIAB COc1ccc(OC)c(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)c1 40128551 FWMFVAUGQHPEOR-UHFFFAOYSA-N 399.878 4.341 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 44875053 SEISARQWWIXHJX-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB COc1ccc(CCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 44907124 BYNYCXHSQDLJRT-LJQANCHMSA-N 380.532 4.290 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCCc2cccc(OC(C)C)c2)cc1 44916262 YRSWGJAWLSIXCQ-UHFFFAOYSA-N 391.515 4.390 0 40 GIAB CCCc1cc(=O)[nH]c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1 44928617 GNXJLTSYYOFEDP-LJQANCHMSA-N 397.475 4.334 0 40 GIAB CCc1nnc2sc(-c3cc(Cl)c(Br)c(Cl)c3)nn12 45920147 ACOLRWYSHQXVQH-UHFFFAOYSA-N 378.082 4.485 0 40 GIAB CCc1cc(Br)c2oc(-c3ccc(OC)c(-n4cnnc4)c3)nc2c1 45920712 PNEXVVGKAWUTBI-UHFFFAOYSA-N 399.248 4.409 0 40 GIAB O=C(c1csc(COc2ccc(Cl)cc2)n1)N1CCO[C@H]2CCCC[C@@H]21 46495482 FRIKDBLVBYFUKE-IRXDYDNUSA-N 392.908 4.159 0 40 GIAB C[C@@H]1CCc2sc3ncnc(N4CCN(Cc5ccc(F)cc5)CC4)c3c2C1 57469333 ZXAOWKQUPXIAHO-OAHLLOKOSA-N 396.535 4.277 0 40 GIAB Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C)c3)n2)cc1 57486872 YEIZDLPEJGRPJB-UHFFFAOYSA-N 386.455 4.138 0 40 GIAB O=C(c1cc[nH]n1)N1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349817 RKOYMCDJUBOCOX-INIZCTEOSA-N 380.879 4.069 0 40 GIAB Cc1cc(N2CC[C@@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)nc(C)n1 72371418 CCIHUOWDBZHZTH-MRXNPFEDSA-N 397.910 4.085 0 40 GIAB CCCC(=O)N1CCC[C@@](Cc2cccc(-c3cccc(F)c3)c2)(C(=O)NC)C1 72391534 KSGZVTMWGBLNDK-DEOSSOPVSA-N 396.506 4.190 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)COCC2 77155695 PGTMKQHLOKNGNL-UHFFFAOYSA-N 375.837 4.085 0 40 GIAB Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)c3cc(F)c(F)c(O)c3F)cc2)n1 95469017 LTPGQGWUDALKOL-LBPRGKRZSA-N 389.377 4.103 0 40 GIAB COc1ccc(C(=O)NCc2sc(-c3ccccc3C)nc2C)cc1OC 96096711 OFEQRSCZBYBZOB-UHFFFAOYSA-N 382.485 4.374 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@H]1CCCN1c1ccccc1 211118727 MJOXTUKZZVHTQR-IBGZPJMESA-N 376.422 4.423 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C 219523267 DHDNRHWBCDOQGB-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1 219553541 FXYKUYBJTJZTPK-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB C[C@H](NC(=O)CSCc1ccccc1Cl)c1ccc2c(c1)OCCO2 222656046 AJNBXZGKQLXPTB-ZDUSSCGKSA-N 377.893 4.222 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)cc1 223097839 ANWYLFJNUXPQRK-JOCHJYFZSA-N 380.532 4.043 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCCOC(C)C)c1ccccc1 223340954 NZAWBELBRULHAR-HSZRJFAPSA-N 396.531 4.098 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1 223790197 DBDGMSIZUZIYBA-SFHVURJKSA-N 396.506 4.153 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)[nH]1 223885248 GJUKDBXWUDQHOK-LEWJYISDSA-N 391.544 4.270 0 40 GIAB Cc1c(Br)cnc(NC(=S)NCc2ccc(F)cc2)c1Cl 223946540 ZYNUVAKNBDZJEU-UHFFFAOYSA-N 388.693 4.432 0 40 GIAB CN1CCC(Oc2ccc(NC(=O)COc3cccc4c3CCCC4)cc2)CC1 224782696 SIHNNZCMDKRLLB-UHFFFAOYSA-N 394.515 4.056 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1C 224972933 ZGYYUTDMHQRPEN-HSZRJFAPSA-N 394.559 4.160 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(C)C 225043333 NXZDBMLYHJZMQT-UHFFFAOYSA-N 391.533 4.393 0 40 GIAB Cc1ccc(SCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225682275 ZVGBZANUSVDFLZ-LJQANCHMSA-N 398.572 4.072 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCCCC1 225851285 PABZLJFXRMLNEX-UHFFFAOYSA-N 377.481 4.328 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 408627610 MITSFKMKMZCFRE-UHFFFAOYSA-N 389.908 4.451 0 40 GIAB CCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702283 APPVDEHNRJXOOQ-FQEVSTJZSA-N 388.920 4.254 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 408738647 UAMSKTLDXKKKDB-KRWDZBQOSA-N 390.892 4.299 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCC(C)C)ccc2Cl)c1 409383807 IKZFRQNBAAUAGG-UHFFFAOYSA-N 394.924 4.143 0 40 GIAB CC(F)(F)c1cccc(NC(=O)N2CC[C@]3(CC(=O)c4ccccc4O3)C2)c1 566667544 LWTUEFNVGATOTA-NRFANRHFSA-N 386.398 4.440 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](c3ccsc3)n3nc(C)cc3C)oc12 575614387 RHSMONCNKIXNKA-KRWDZBQOSA-N 395.484 4.336 0 40 GIAB COc1ccc(Br)cc1SCc1nc(CC(F)(F)F)no1 607761210 WPNZOOHCGZHFRD-UHFFFAOYSA-N 383.189 4.238 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)N2CC[C@@H](C(=O)O)[C@H](C)C2)cc1 630557205 IJYJIKJXXJROCQ-RHSMWYFYSA-N 384.432 4.062 0 40 GIAB C[C@@H](N[C@@H](C(=O)O)C1CC1)c1nc(-c2ccc(Br)cc2)cs1 635017932 WLVCNQYDCNVCII-YMTOWFKASA-N 381.295 4.086 0 40 GIAB C[C@@H](c1ccncc1)N1CCC(NC(=O)c2c[nH]c3cc(Cl)ccc23)CC1 676677570 KPKCPBGGZFTKKS-AWEZNQCLSA-N 382.895 4.172 0 40 GIAB CC(C)[C@@H](CNC(=O)CN1CCN(CC2CC2)c2ccccc21)c1ccccc1 1191976772 KJDLUFDMIPXSKI-JOCHJYFZSA-N 391.559 4.279 0 40 GIAB O=C(Nc1ccccc1I)C1C2CC3CC(C2)CC1C3 704340 BYQVIXHQMORLSR-UHFFFAOYSA-N 381.257 4.302 0 40 GIAB Cc1nc(C(=O)Nc2ccc(F)c(F)c2)nn1-c1cc(Cl)ccc1Cl 1385692 ALAUPHYIOXUCOL-UHFFFAOYSA-N 383.185 4.413 0 40 GIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(Cl)c1 2633764 PAGHGFITYQXJPO-UHFFFAOYSA-N 376.843 4.336 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)o1 2637329 NWQHRHLXEUPDKE-UHFFFAOYSA-N 379.412 4.271 0 40 GIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)cc1 2662462 ACKLWQINODALAG-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB O=C(O)[C@H]1CCCN1c1nc(-c2ccccc2)c2cc(Br)ccc2n1 3680568 FANOINWVVOZQLQ-MRXNPFEDSA-N 398.260 4.113 0 40 GIAB CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1 3819496 SHQNRSGKLNMHOS-UHFFFAOYSA-N 391.471 4.119 0 40 GIAB in-vitro CC(=O)c1ncc(C(F)(F)F)cc1N1CCN(c2ccc(Cl)cc2)CC1 4054162 NWRRMHFPFNRMFV-UHFFFAOYSA-N 383.801 4.283 0 40 GIAB COc1cccc(C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c1 4305496 CYHNHIXLALJCGX-FQEVSTJZSA-N 378.497 4.291 0 40 GIAB COc1ccc(OC)c(CCn2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1 4370983 YFEFVUMVARJMCM-UHFFFAOYSA-N 382.441 4.065 0 40 GIAB CCCN(CCC)C(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O 4560528 YHJNTGWOIQWZLK-UHFFFAOYSA-N 394.515 4.255 0 40 GIAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(O)c2)n2c(nc3ccccc32)N1 4735571 GTNMOFYOQKKHEO-HXUWFJFHSA-N 377.444 4.374 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(Oc2ccccc2)cc1 4825288 QKNQFCZZUMVBEH-UHFFFAOYSA-N 387.395 4.151 0 40 GIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1ccccn1 4835377 ONQDCRJFQIHGKM-UHFFFAOYSA-N 388.470 4.311 0 40 GIAB CC1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2CCc2ccccc2)CC1 4847724 WMCLCQJXJFUKEU-OAQYLSRUSA-N 395.938 4.391 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1cc(Cl)ccc1Cl 4977245 SZSFVVAKHFONOX-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB C[C@H](C1CC1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br 5120113 CPXQBJVCCADZTG-CQSZACIVSA-N 394.334 4.439 0 40 GIAB Clc1cccc(-n2ncc3c2ncn2nc(-c4ccccc4Cl)nc32)c1 5155828 KMNPRHCRUJXZOX-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB CSc1ncc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)n1-c1ccccc1 5269097 JLJKATTZPFCTNW-UHFFFAOYSA-N 395.484 4.007 0 40 GIAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)oc2ccccc12 5635803 FFBJGXAAJOIXIM-UHFFFAOYSA-N 398.484 4.168 0 40 GIAB Cc1ccc(-c2nnc(SC[C@@H]3CCOCO3)n2-c2ccc(C)cc2)cc1 5640353 LMXVILYDXRCTES-IBGZPJMESA-N 381.501 4.406 0 40 GIAB Cc1cc2oc(=O)cc(Cn3cnc4sc5c(c4c3=O)CCCC5)c2cc1C 6087725 GJHHPVOMOCIMAT-UHFFFAOYSA-N 392.480 4.108 0 40 GIAB COc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1NC(=O)C(C)C 6359051 VYMKJRHLEHLISP-UHFFFAOYSA-N 384.476 4.431 0 40 GIAB CCN(Cc1ccccc1)C(=O)COc1ccccc1C(=O)Nc1ccccc1 6461149 AGERFBYKPOLBNA-UHFFFAOYSA-N 388.467 4.366 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1 6485593 MCWPHGXHLORCDC-UHFFFAOYSA-N 393.468 4.201 0 40 GIAB CC(C)n1nccc1NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 6543754 PRPSGHNHASBSLX-UHFFFAOYSA-N 391.547 4.171 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Nc2ncnc3sc(C)c(C)c23)cc1Cl 6558980 IVNQOFPKUFVREK-JTQLQIEISA-N 390.896 4.409 0 40 GIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2n[nH]c3ccccc23)o1 6694194 GLBSBZFIFOPVHM-UHFFFAOYSA-N 399.863 4.306 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=S)NCCc1ccccc1 7677172 CDWJXUFUVDONMM-UHFFFAOYSA-N 393.350 4.007 0 40 GIAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1 7708303 DXMXQEXLYHVKBH-UHFFFAOYSA-N 392.480 4.281 0 40 GIAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OC 8253697 QVBNWQKPVMASSV-UHFFFAOYSA-N 390.896 4.412 0 40 GIAB COC(=O)Cn1c(SCCOc2ccccc2Cl)nc2ccccc21 8586859 HNBHPVCIEKTBGX-UHFFFAOYSA-N 376.865 4.034 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccn2)n2c(nc3ccccc32)N1 8742377 NGTMRCHCCGPULV-NRFANRHFSA-N 381.439 4.359 0 40 GIAB Brc1ccc(-c2nnc(CSc3nnc(-c4ccco4)o3)o2)o1 9499646 FQCJYWJJJPPMNM-UHFFFAOYSA-N 395.194 4.027 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3ccccn3)[C@H]2c2cccs2)cc1 10431038 RLXKSJAKBIBNKL-UZLBHIALSA-N 377.469 4.184 0 40 GIAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(I)cc2)c1 10542770 HTQXIMRULRIBPS-CYBMUJFWSA-N 379.241 4.399 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 11083557 QPNPDYPYFYATBE-MRXNPFEDSA-N 383.879 4.011 0 40 GIAB Fc1ccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1 11279401 QGFJZDXJVWPRLX-UHFFFAOYSA-N 375.226 4.421 0 40 GIAB CCOc1ccc(-c2ccc(C)c(NC(=O)c3cccc(OC)c3OC)c2)nn1 11694192 QGJDZIVHXIEIPC-UHFFFAOYSA-N 393.443 4.120 0 40 GIAB O=C(NC1CCN(C[C@@H](c2ccccc2)C2CCCCC2)CC1)[C@H]1CCCO1 12188799 FQKNNQQPTGBZMT-XZOQPEGZSA-N 384.564 4.110 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)CCc3ccc4c(c3)OCO4)ccc2s1 12410881 XVDLXSLWIGPBHV-UHFFFAOYSA-N 397.452 4.378 0 40 GIAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(C)no3)nc12 12422292 XRFYJDPYZUGOTC-UHFFFAOYSA-N 394.456 4.152 0 40 GIAB Fc1ccc(-c2csc3ncnc(N4CCN(c5nccs5)CC4)c23)cc1 12786811 PWWCETJFNDFBPM-UHFFFAOYSA-N 397.504 4.281 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(C2=CSC3=NCCCN23)cc1 12854161 DWDHQOUXJBGBOV-UHFFFAOYSA-N 399.903 4.464 0 40 GIAB CCNC(=O)c1cccc(NC(=O)CSc2cc(Cl)ccc2Cl)c1 12868254 LPWCHXQLHRVBIV-UHFFFAOYSA-N 383.300 4.474 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)s1)O[C@H](C)C2 13012137 DPZFHMKPMWVHQR-SECBINFHSA-N 382.279 4.485 0 40 GIAB COc1cc2oc(=O)c(CC(=O)Nc3ccc4[nH]ccc4c3)c(C)c2cc1Cl 13623927 VZKCTLCSICAODY-UHFFFAOYSA-N 396.830 4.426 0 40 GIAB Cc1ccc(-c2csc3ncn(C[C@H]4COc5ccccc5O4)c(=O)c23)cc1 14242153 LUQOYIZAIKMGAH-INIZCTEOSA-N 390.464 4.273 0 40 GIAB COc1ccc(NC(=O)CSc2nccn2C2CCCCC2)cc1OC 15825347 KFKQZUMPDKXWGG-UHFFFAOYSA-N 375.494 4.136 0 40 GIAB Cc1ccc(-c2nc(Cn3c(=O)n(C(C)C)c(=O)c4ccccc43)c(C)o2)cc1 15829286 OOTJREZEEKQWFH-UHFFFAOYSA-N 389.455 4.064 0 40 GIAB O=C(NCc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccco1 15922095 HVTKTXCUBVLXBJ-UHFFFAOYSA-N 395.846 4.292 0 40 GIAB CCCC12CN3CC(C)(CN(C1)C3c1ccc(OCc3ccccc3)cc1)C2=O 19327379 MPROUBOTXJJGAG-UHFFFAOYSA-N 390.527 4.271 0 40 GIAB CC(C)CN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc21 20064224 ARHLOGRKVUNYLW-QFIPXVFZSA-N 379.891 4.213 0 40 GIAB biogenic Cc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1Cl 20662148 MHYPCVGXHOCRIA-UHFFFAOYSA-N 393.834 4.118 0 40 GIAB Cc1ccc2nc(Nc3nc(C)c(CCc4ccccc4)c(=O)[nH]3)nc(C)c2c1 20798057 VUXKLAPIMIHMGX-UHFFFAOYSA-N 385.471 4.167 0 40 GIAB Cc1nc(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)n(C[C@@H]2CCCO2)c1C 22091796 BADQVYMDEDAZPZ-BJZITVGISA-N 399.560 4.137 0 40 GIAB Cc1ccc(CN(C)c2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 22342799 YWCGVTHDDYMPOS-UHFFFAOYSA-N 396.560 4.085 0 40 GIAB O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCC1(c2ccccc2)CCC1 22545652 NQRDKDMXKJCFSO-UHFFFAOYSA-N 391.389 4.100 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(F)cc2Cl)cc1 25896555 UFTFYPHFIAJWOP-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3ccccc3C(F)(F)F)c12 27984936 LWIVBARMHBLPIN-UHFFFAOYSA-N 388.393 4.103 0 40 GIAB O=C(CSc1noc(-c2ccc(Br)cc2)n1)c1ccccc1 28527258 MYUNEVMDKQWHAV-UHFFFAOYSA-N 375.247 4.474 0 40 GIAB COc1ccc(CN(C)C(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)c(OC)c1OC 32193812 BFXJFKNYEPXBHR-FVXSSJTDSA-N 385.460 4.101 0 40 GIAB CSc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc1 32774167 RRVKQYJUEXCMES-QGZVFWFLSA-N 376.909 4.455 0 40 GIAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cnccn3)c(Cl)nc12 35312546 YOIUHHNJQJOVAW-UHFFFAOYSA-N 392.846 4.422 0 40 GIAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1 40310248 JFDUABXHJRXUCV-MRXNPFEDSA-N 390.395 4.086 0 40 GIAB biogenic COc1ccc(C(=O)c2sc3nc(C)cc(C(F)F)c3c2N)cc1OC 44892432 WGHVEVDSPZFBMM-UHFFFAOYSA-N 378.400 4.373 0 40 GIAB CC(C)CCn1c(SCc2nccn2C)nc2cc(Cl)ccc2c1=O 48355141 GSPACSIUQGVLAS-UHFFFAOYSA-N 376.913 4.122 0 40 GIAB O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2Cl)[nH]n1 57413528 XXAKMWQEKJJPRA-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB O=S(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCCC1 59475316 NUQTZNWNYQMLBM-UHFFFAOYSA-N 382.279 4.026 0 40 GIAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1(c2ccccc2)CCOCC1 70666334 UZFOTKZBWCRSKF-UHFFFAOYSA-N 382.891 4.228 0 40 GIAB biogenic CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@@H](Cc1ccccn1)C(C)(C)C 72306472 SQOBPLRPLSDOCB-VXKWHMMOSA-N 396.531 4.369 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1)N1CCCCC1 72348698 QZMGIXWRZXCJMB-IBGZPJMESA-N 381.495 4.080 0 40 GIAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN2Cc2ccncc2)n1 72354660 YRSCOIJVBFBCDP-SFHVURJKSA-N 399.420 4.477 0 40 GIAB Cc1cc(-c2snnc2[C@H]2CCCN(Cc3cc(F)ccc3F)C2)on1 72396697 HVJRQAIIFXUKQO-LBPRGKRZSA-N 376.432 4.159 0 40 GIAB COc1cc(C2(C(=O)Nc3cc(Br)ccc3O)CC2)ccc1C 79019849 UTTVGYHGXXSQOT-UHFFFAOYSA-N 376.250 4.142 0 40 GIAB O=c1c(Cl)c(N[C@@H]2CCc3ccccc3C2)cnn1-c1ccc(F)cc1F 84581803 UUOKWVLBBUKBGS-OAHLLOKOSA-N 387.817 4.134 0 40 GIAB Cc1ccc(NC(=O)NCC(C)(C)c2ccncc2)c(OC[C@@H]2CCCO2)c1 91987918 LHOUILSOOVREOE-SFHVURJKSA-N 383.492 4.047 0 40 GIAB CC(C)N1CCCN(Cc2csc(COc3ccc(Cl)cc3)n2)CC1 95348905 YKRANXHYZADMEP-UHFFFAOYSA-N 379.957 4.292 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3Cc2ccccc2)cc1 95474642 FNMWCJRRCQYIBV-GOSISDBHSA-N 379.441 4.054 0 40 GIAB Cc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)o1 96114003 DCWGFJGUWJPTBT-NQIIRXRSSA-N 387.391 4.226 0 40 GIAB biogenic COc1ccc(N(C)c2ccc3ccc(C(=O)NCc4cccnc4)cn23)cc1 96146212 LTHVEJZBJUEBLW-UHFFFAOYSA-N 386.455 4.041 0 40 GIAB CCOc1ccc(NC(=S)NC2C[C@H]3CC[C@H](C2)N3Cc2ccco2)cc1 100423667 VNNQEZICHGWQNR-QZTJIDSGSA-N 385.533 4.160 0 40 GIAB COc1cccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(O)=C32)c1 102744170 WFXYHABWDDWAFS-XIKOKIGWSA-N 378.388 4.300 0 40 GIAB CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 222729917 YJBCOJAVLRKLMT-ROUUACIJSA-N 386.883 4.267 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223505078 GAUMZPSPGLRVCB-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223921700 QTGRPJDKJBLPSM-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB O=C(NC[C@H](O)c1csc2ccccc12)c1cc(Br)cs1 225694266 GPZNBRBAZDJTLY-LBPRGKRZSA-N 382.304 4.189 0 40 GIAB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OC 225810524 CWOOGSILPQOCIX-FAGJFJLWSA-N 377.481 4.184 0 40 GIAB COc1cccc(CN2CC=CC[C@H](C(=O)NCc3ccc(C)cc3)[C@H]2C)c1 257302074 SBIHRRQIUDKXPI-XXBNENTESA-N 378.516 4.087 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCN(C(=O)C3CCCCC3)C2)n1 257308605 TXIWGIZHHCKUOV-MRXNPFEDSA-N 385.537 4.190 0 40 GIAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)cc4)OCC[C@@]31C2 257328255 XEVXDZPCOGOSNS-UVFBAWLLSA-N 382.548 4.305 0 40 GIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 408714046 HITYTJOSEWXDHL-UHFFFAOYSA-N 385.851 4.206 0 40 GIAB CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1C 409093868 BEGGRNVFKQIWHS-WQRHYEAKSA-N 397.500 4.108 0 40 GIAB CCc1noc(-c2ccc(CCN[C@H](C)c3ccc4c(c3)CCC(=O)N4)cc2)n1 517226803 BPHSKDBAGBUCNJ-OAHLLOKOSA-N 390.487 4.077 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCCC[C@@H]1c1cc[nH]n1 554378446 GXQQWBUHBBHWRG-OAQYLSRUSA-N 375.476 4.463 0 40 GIAB CC(C)c1ccc(OCC(=O)NCc2nc(C3CCC(F)(F)CC3)no2)cc1 575608736 UZMOUTWFVLRIQH-UHFFFAOYSA-N 393.434 4.181 0 40 GIAB C[C@@H]1c2cccn2CCN1C(=O)c1cc(Br)cc(N2CCCC2)c1 1629580003 KZQDFHHUOWCXFA-CQSZACIVSA-N 388.309 4.068 0 40 GIAB Cc1cccnc1CN1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912615 QMFHSEMZAAOVRQ-QFIPXVFZSA-N 388.939 4.456 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(n2)[nH]c2ccccc23)cc1C 863266 WAFBVQSMSJTMNA-CYBMUJFWSA-N 377.473 4.242 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(OC(F)(F)Cl)cc1 1067868 MTTITPQTOOZRJH-OAHLLOKOSA-N 385.750 4.153 0 40 GIAB O=C(OCC(Cl)=C(Cl)Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1nccs1 1085130 FTZBWFSPMTXZTL-BDAKNGLRSA-N 395.695 4.093 0 40 GIAB O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)NCCc1ccccc1 1994296 UXEBUZDWVQCSKK-UHFFFAOYSA-N 399.446 4.198 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)C[C@@H](C)CC3 2200187 IFFQZUBISZELLW-JTQLQIEISA-N 378.457 4.137 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)C1 2449117 JYXAETPPUWJDAE-OAHLLOKOSA-N 399.541 4.293 0 40 GIAB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 3190445 AIRPQIWHBMIGBH-VUUXHMSQSA-N 395.458 4.266 0 40 GIAB biogenic Cc1ccc(-c2cc(C(=O)OCC(=O)NC3CCCC3)c3ccccc3n2)cc1 3317215 DAGAXZBUYOQGMG-UHFFFAOYSA-N 388.467 4.426 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1OC 3412842 BEADAEQIBXJMSO-UHFFFAOYSA-N 383.473 4.170 0 40 GIAB COc1cc(C)c(COC(=O)c2cc(Cl)c(OC)c(OC)c2)cc1OC 3443621 RBLCXHVFAYPISC-UHFFFAOYSA-N 380.824 4.040 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1C 3481080 KDBDSHVOTQPPGI-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB Cc1ccc2nc(N(CCN(C)C)C(=O)c3nc4ccccc4s3)sc2c1 4359098 VDGHQULLAIAORW-UHFFFAOYSA-N 396.541 4.423 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)C3CC3)c3ncnn32)cc1 4732793 YKCPORCQTQMISM-LEWJYISDSA-N 388.471 4.073 0 40 GIAB O=C1Nc2ccc(Br)cc2[C@@H]1c1cc(Br)ccc1O 4776178 LQDZIHXXJZXSNI-CYBMUJFWSA-N 383.039 4.001 0 40 GIAB O=C(COc1cccc(Oc2ccccc2)c1)N1CCN(c2ccccc2)CC1 4868118 ZWVRGDQZVUFBMB-UHFFFAOYSA-N 388.467 4.207 0 40 GIAB Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3)c2=O)cc1C 4877831 ACQQFJQZZAHAPW-UHFFFAOYSA-N 390.508 4.496 0 40 GIAB Cc1ccc(C)c(Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)c1 4882559 QNRJSIIPIGFRKJ-UHFFFAOYSA-N 390.508 4.496 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2ccccc2)CCCC1)c1ccc(F)cc1F 5015305 WZYGAHRVCKEHMQ-OAHLLOKOSA-N 387.426 4.197 0 40 GIAB Cc1cc(C)c(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c(C)c1 5439671 MHDRCGGNDRVTLY-UHFFFAOYSA-N 386.517 4.103 0 40 GIAB CSc1nc(NCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 5478470 HWCNVHCILNJAFH-UHFFFAOYSA-N 398.513 4.114 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Oc2ccccc2)cc1 5585525 AMIHDPDNUWDHQN-UHFFFAOYSA-N 382.437 4.239 0 40 GIAB CCCc1nc2ccccc2n1CC(=O)N1CCC(Cc2ccccc2)CC1 6391250 FGYOUXHHLHJSNI-UHFFFAOYSA-N 375.516 4.470 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@@H]1c1ccc(O)c(OCC)c1 6747843 QFIZISODGISQKJ-NRFANRHFSA-N 377.444 4.136 0 40 GIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NCc1ccccc1F 7248139 LVJKBAGLVVYDQT-UHFFFAOYSA-N 395.503 4.299 0 40 GIAB COc1ccc([C@@H]2CCCN2Cn2ncn(-c3ccccc3)c2=S)c(OC)c1 7316728 FBHVJBAWDQAMNW-IBGZPJMESA-N 396.516 4.215 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C)c2C)CC1 7495765 QUODIUNLMZPTER-NRFANRHFSA-N 386.923 4.463 0 40 GIAB COc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)[nH]2)C(=O)O)c1 7603304 YKHGPQJFVWQCGA-GDNBJRDFSA-N 387.848 4.352 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1CC(=O)N(C2CCCC2)C1 7735125 PJOAUEDCLWEDOQ-ZDUSSCGKSA-N 394.500 4.021 0 40 GIAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c(Cl)c1 7927163 KSPCHFMNSKZQAT-HNNXBMFYSA-N 378.925 4.330 0 40 GIAB CCn1nnc2cc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)ccc21 7987114 GCMDWGJGZKXEDO-HNNXBMFYSA-N 391.500 4.081 0 40 GIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1 7990477 RVPRNNCOTXRHBI-UHFFFAOYSA-N 388.514 4.184 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)Oc1ccccc1 8090458 ICEFBILIEWMPCN-INIZCTEOSA-N 396.516 4.477 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3[nH]2)cc1 8363716 HBAPFEWUBYPKPY-CQSZACIVSA-N 378.428 4.191 0 40 GIAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCCCCC1)c1ccccc1Cl 8901192 VEFZITFQWBDHCF-KRWDZBQOSA-N 398.981 4.297 0 40 GIAB O=C(CSc1nncs1)Nc1nc(-c2ccco2)c(-c2ccco2)s1 8921699 HXDAEEAHENTPDC-UHFFFAOYSA-N 390.471 4.245 0 40 GIAB COc1cc(C)c(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1OC 9052408 BAVYYQDVUFERGW-UHFFFAOYSA-N 388.851 4.045 0 40 GIAB COc1ccccc1-c1nc2c3c(C)c(C)n(-c4ccc(F)cc4)c3ncn2n1 9306254 BDAGWRFWMWOZNL-UHFFFAOYSA-N 387.418 4.500 0 40 GIAB CC(C)c1ccc(CCNC(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 9585800 ANUNXWLDYNMKFW-UHFFFAOYSA-N 379.504 4.200 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 11524004 VDGMTZVSVUQBPU-UHFFFAOYSA-N 380.473 4.107 0 40 GIAB COc1ccc(C)cc1[C@@H](C)NC(=O)N1CCC(C(=O)c2ccccc2)CC1 11607945 NBDPVTCTQVRUGI-QGZVFWFLSA-N 380.488 4.369 0 40 GIAB CCCCOc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1Cl 11613986 BITXNNZKYCIQHS-UHFFFAOYSA-N 383.853 4.018 0 40 GIAB O=C(O)c1ccc(OCc2ccc(Br)cc2)c(Br)c1 11994926 KMBIDRUMSUMIJH-UHFFFAOYSA-N 386.039 4.489 0 40 GIAB CSc1ccc(NC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)cc1 12040610 ACNORPPNUAJCTM-UHFFFAOYSA-N 398.937 4.001 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSc3nncn3C3CC3)n2)cc1C 12262012 HVGNDQVICISNES-UHFFFAOYSA-N 385.518 4.084 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)c1 12421857 MMYWEVYWDDPSDK-UHFFFAOYSA-N 392.333 4.229 0 40 GIAB CCc1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)sc1C 12522079 AUVLWVGYORQMGM-UHFFFAOYSA-N 377.941 4.276 0 40 GIAB Cc1cccc(-n2ccnc2S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c1 12556617 NHJPZPMQBMFKIQ-INIZCTEOSA-N 383.492 4.459 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)ccc21 12561953 AEIUUAWZGVVCTR-NSHDSACASA-N 392.286 4.342 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)cc1C 12793305 JXFUGPSNWXONLM-UHFFFAOYSA-N 383.879 4.246 0 40 GIAB CCC[C@@H](NC(=O)Cn1c(S)nnc1-c1cccc(C)c1)c1ccccc1 12976069 ZFYQTRHEADOZDG-GOSISDBHSA-N 380.517 4.200 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C4CC4)cc3)C2=O)cc1C 13578937 XMJCGZICRWJYPS-IBGZPJMESA-N 394.496 4.076 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713353 IAHUTDZHUBFCCM-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC(C)c1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 13749481 SZQZWGYUJBBCCT-YVLHZVERSA-N 381.888 4.143 0 40 GIAB Cc1cc(I)ccc1NC(=O)CCCOc1ccccc1 14398912 OWPMAUDFMMXKCW-UHFFFAOYSA-N 395.240 4.397 0 40 GIAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 18241156 RLDUFYDUJCVINX-MJXNMMHHSA-N 397.858 4.485 0 40 GIAB Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2cccc(Cl)c2)on1 19120010 HDMMCBKSISQGOU-KRWDZBQOSA-N 398.894 4.325 0 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O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@@H]1COc2ccccc2O1 32903651 OTKZRCXVTZNIMT-HNNXBMFYSA-N 387.741 4.060 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSCc1cc(=O)c2ccccc2[nH]1 33063956 QPUTVMPAZJZFOM-UHFFFAOYSA-N 388.876 4.062 0 40 GIAB C[C@H](CNC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 42646685 OBFPPXLQWAEZJM-LLVKDONJSA-N 384.785 4.217 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 44852971 DVRLEVCPUZHKIO-FQEVSTJZSA-N 380.532 4.424 0 40 GIAB CC(C)[C@H](NC(=O)c1cccc(Nc2ncccn2)c1)c1nc2ccccc2[nH]1 46354840 MBMGVTRURSXKAH-IBGZPJMESA-N 386.459 4.224 0 40 GIAB CC(C)OCc1cccc(CNC(=O)c2cc(F)ccc2Br)c1 48361685 OZIYXTQUMGTMAN-UHFFFAOYSA-N 380.257 4.443 0 40 GIAB O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCC[C@H]1Cc1ccccc1Cl 55525403 MYLXRDMKBRATMA-OALUTQOASA-N 396.918 4.465 0 40 GIAB CC[C@@H](NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1)c1cccs1 57243538 XELPRMNNUHPHOF-QGZVFWFLSA-N 377.554 4.070 0 40 GIAB O=C(NC[C@H](O)c1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1OC2 58161200 LJFUFQNQNCKISK-INIZCTEOSA-N 385.872 4.424 0 40 GIAB 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4.147 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 2444673 WKAPTTPATGUEHC-UHFFFAOYSA-N 396.516 4.345 0 40 GIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C 2631730 YNYRGZUEKCEZRD-AWEZNQCLSA-N 383.444 4.407 0 40 GIAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)cc1C(F)(F)F 2645882 IGZGGLJAVJEUHQ-UHFFFAOYSA-N 397.736 4.483 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl 2665340 GYBJODYLSMJYBY-UHFFFAOYSA-N 398.690 4.178 0 40 GIAB CCCCNc1nc(SCC(=O)NCc2ccccc2)nc2ccccc12 2941572 PIPRWOUONXAZQO-UHFFFAOYSA-N 380.517 4.250 0 40 GIAB CC[C@@H](Sc1nc2ccccc2c2nc(C)nn12)C(=O)Nc1ccccc1F 2969401 GDUDIUDMSMAEQE-QGZVFWFLSA-N 395.463 4.234 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)Nc3ccccc3F)n2)cc1 3007367 CNJUSUZAKFMCBY-UHFFFAOYSA-N 375.450 4.084 0 40 GIAB COc1ccccc1N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1 3234329 BRYVTLXXWQSWQN-UHFFFAOYSA-N 388.467 4.450 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3316255 RKDZUQHFQLENDE-IWOOQVRJSA-N 381.428 4.124 0 40 GIAB 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Cc1ccc(-c2nc(COC(=O)Cc3ccc4c(c3)OCCO4)cs2)cc1 5017557 IYFLFDJCMYNQII-UHFFFAOYSA-N 381.453 4.176 0 40 GIAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc3nccnc3c2)cc1 5419933 CRIIUPZRTHOWGB-UHFFFAOYSA-N 383.407 4.239 0 40 GIAB O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(Nc2ccccc2)=N1 5804581 YGYQJACBRLLKIM-CQSZACIVSA-N 394.283 4.432 0 40 GIAB Cc1cccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1C 6451096 UJOMOWAROGFMEB-FQEVSTJZSA-N 398.503 4.352 0 40 GIAB Cc1cc(-c2csc(NC(=O)c3cncn3-c3ccccc3)n2)c(C)n1C 6654624 TUEWNQYWOJQHBB-UHFFFAOYSA-N 377.473 4.203 0 40 GIAB CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cccs3)C[C@@H]21 7596819 CZSSZEROHMBDCA-KRWDZBQOSA-N 383.517 4.112 0 40 GIAB CCOc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 8310391 ANMCSYYCJHFYOS-FQEVSTJZSA-N 396.487 4.022 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 8410347 QXAJWFFUVHBBTF-UHFFFAOYSA-N 399.516 4.277 0 40 GIAB CCOC(=O)c1c(COC(=O)c2ccc(C(C)=O)s2)nc2ccccc2c1C 8545047 OCVFYXHRNWBTRQ-UHFFFAOYSA-N 397.452 4.341 0 40 GIAB O=C(Nc1cccc([C@H]2NC(=O)c3ccccc3N2)c1)c1ccccc1Cl 8747465 XRMKASBQBCEGLW-LJQANCHMSA-N 377.831 4.446 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)s1 8793916 VDDYLLXNCKQWOV-UHFFFAOYSA-N 392.253 4.288 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)Nc1cccnc1 9190719 DWYRLTVCCKYVBG-QHCPKHFHSA-N 396.450 4.055 0 40 GIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc3ccccc3c2)C1=O 10109312 ZRZLWTUTCPEDNT-XMMPIXPASA-N 398.418 4.236 0 40 GIAB Cc1cc(C(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)on1 12087488 RYCDAUWUJUVZHT-UHFFFAOYSA-N 399.470 4.000 0 40 GIAB Cc1nn([C@@H](C)CC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c(C)c1C 12290174 PHUXYHVDBOOLSV-LBPRGKRZSA-N 384.911 4.479 0 40 GIAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1 12521620 IBWNBZSAGTXQPZ-UHFFFAOYSA-N 385.895 4.089 0 40 GIAB COc1ccc(-c2nc(C(=O)N3c4ccccc4C[C@H]3C)cs2)cc1OC 12766003 VRBXAINMPWWBKD-CYBMUJFWSA-N 380.469 4.419 0 40 GIAB O=C(CCC(=O)c1ccc(F)cc1)OCc1cc(=O)oc2cc3c(cc12)CCC3 12774457 MBDGYUOCKOHYPB-UHFFFAOYSA-N 394.398 4.127 0 40 GIAB Cc1ccc(CN(C)C(=O)Cc2csc(NC(=O)c3ccccc3)n2)c(C)c1 12814758 SFJBAWOLEIROPY-UHFFFAOYSA-N 393.512 4.213 0 40 GIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1cc(C2CC2)nc2ccccc12 12823999 GDYAUKHBZCGNCL-UHFFFAOYSA-N 385.467 4.391 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12984659 BCASYVADWQYWFR-LJQANCHMSA-N 391.446 4.144 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccccc1OC(F)(F)F 13001204 UGGHFKBOTKPZTQ-UHFFFAOYSA-N 393.390 4.342 0 40 GIAB O=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)c(C(F)(F)F)c1 13188479 BPMLOJXKEGWPPU-UHFFFAOYSA-N 390.770 4.183 0 40 GIAB O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(Cl)cc1Cl 14162128 QPVFXSMGPIKCAT-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB Cc1ncc(-c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)o1 16363374 CWOPOFGNEOWRAA-UHFFFAOYSA-N 399.291 4.275 0 40 GIAB COc1ccccc1C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCOCC1 16969874 GJOHTDWUGFHYRM-UHFFFAOYSA-N 393.405 4.192 0 40 GIAB Cc1ccc(-c2nc3n(c2CNC(=O)c2c(F)cccc2F)CCS3)cc1 17051217 DEBXNVASMUUHQR-UHFFFAOYSA-N 385.439 4.172 0 40 GIAB CN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 19589467 AGKJAOMRQCTKHI-HXUWFJFHSA-N 396.556 4.065 0 40 GIAB CCCC[C@](O)(c1ccc(OC)cc1)[C@H](CN1CCOCC1)c1ccccc1 20440762 RZLQUASGHIXFJM-RPWUZVMVSA-N 383.532 4.189 0 40 GIAB Cc1cc(C)c2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2c1 20533182 ZPUHZYFGEJTKLZ-RMKNXTFCSA-N 388.511 4.241 0 40 GIAB CC(C)c1nnc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)s1 22192004 FYKUCWIZGSHCHD-UHFFFAOYSA-N 379.445 4.360 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cccs3)C2)cc1 23175865 JSPDWMBRAWEXTR-QGZVFWFLSA-N 379.441 4.291 0 40 GIAB Cc1csc2nc(CN[C@@H](c3ccc(F)cc3)c3cccs3)cc(=O)n12 23805732 PTDHVDHNKFGISK-SFHVURJKSA-N 385.489 4.144 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1ccc(-n2cnnn2)cc1 24401187 KNMPZSJBAKRXFS-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB COc1cc(CCC2CCN(Cc3nc(C(C)(C)C)no3)CC2)cc(OC)c1 25065594 IRUPBSPMKHXOIU-UHFFFAOYSA-N 387.524 4.229 0 40 GIAB Cc1ccccc1-n1ccnc1S[C@H](C)C(=O)N[C@@H]1CCOc2ccccc21 25400290 IWLNHMVHZHDDRO-SJLPKXTDSA-N 393.512 4.301 0 40 GIAB CC(C)N(C(=O)CN1C[C@@H](C)O[C@H](C)C1)c1ccc(Nc2ccccc2)cc1 25719283 YSPZYKYNJOMJHT-RTBURBONSA-N 381.520 4.281 0 40 GIAB O=C(NCc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1nc2ccccc2s1 31036070 MOOVUYWUNDYRLV-OAHLLOKOSA-N 381.457 4.072 0 40 GIAB Cc1cc([C@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)no1 31157385 PLGHLSUQQVDUFR-HXUWFJFHSA-N 381.432 4.144 0 40 GIAB COc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc1 31816951 WXLGOULPTPVGHV-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2CC(C)C)cc1 32579427 YNKHMYZGHYYDEA-MRXNPFEDSA-N 395.532 4.424 0 40 GIAB O=C(C[S@@](=O)Cc1ccc(Cl)cc1Cl)N1CCCc2ccccc21 32765046 WHVSZQDSURXNSL-XMMPIXPASA-N 382.312 4.222 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)NCc1ccccc1CN1CCCC1 32863216 ZRYAULANZKYOMZ-UHFFFAOYSA-N 391.437 4.301 0 40 GIAB Cc1noc(CCCC(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)n1 32922002 CTFBHZUFPXAZOR-UHFFFAOYSA-N 381.461 4.253 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCCC[C@@H]1C[C@H]3O 33820746 ZHCAAZIHTDCFJX-VKOHPBAUSA-N 392.580 4.478 0 40 GIAB CCN(Cc1cccc(F)c1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 36776145 DRMQNZBCELZSNJ-VAWYXSNFSA-N 394.490 4.126 0 40 GIAB FC(F)(F)c1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1 38786172 WJCRIDPZFLZJLZ-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB O=C(c1cc2c(F)cccc2s1)N1CCC[C@@H]1c1nnc2n1CCCCC2 40080275 PBVOAVRIQZTNFZ-OAHLLOKOSA-N 384.480 4.336 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(CC)cc4s3)CC2=O)cc1 40160297 IYOIBSIVKXOJGT-MRXNPFEDSA-N 393.512 4.413 0 40 GIAB CC(C)c1noc(CCCC(=O)NCc2ccc(CN3CCC[C@@H](C)C3)cc2)n1 46935467 CNQPKHFUWAMPFK-GOSISDBHSA-N 398.551 4.064 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)Cc2ccccc2)cc1C 59502323 BPDILFZBYZETEW-UHFFFAOYSA-N 398.462 4.133 0 40 GIAB COc1ccc(Cn2c(SCc3ccccn3)nc3ccsc3c2=O)cc1 71327633 INDGPCMKJYIBOT-UHFFFAOYSA-N 395.509 4.202 0 40 GIAB Cc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 72328657 SOXOOTGQSSTTTN-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB O=C(CCn1ccc2c(Cl)cccc21)NCCCc1nc2ccccc2[nH]1 79488961 YPOFBLMKPGPYJH-UHFFFAOYSA-N 380.879 4.310 0 40 GIAB O=C(NC1CCOCC1)c1ccc(CSc2nc3ccccc3s2)cc1 84603762 WYZGVHNXNUZKGC-UHFFFAOYSA-N 384.526 4.497 0 40 GIAB COc1ccc2nc(NC(=O)N3C[C@H](C)O[C@@H](c4ccccc4)C3)sc2c1 84714089 CNORKVWJTNSCIO-SUMWQHHRSA-N 383.473 4.299 0 40 GIAB Cc1cnc(C(=O)Nc2c(-c3ccc(F)cc3)ncn2Cc2ccccc2)cn1 95393290 SILUBWAAZYAKMO-UHFFFAOYSA-N 387.418 4.088 0 40 GIAB CCn1cnnc1[C@@H]1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1 95395956 QOJOGKSPSZDUKX-MRXNPFEDSA-N 390.516 4.354 0 40 GIAB Cc1cc(C)n(Cc2cccc(-c3noc(-c4cc(F)c(O)c(F)c4)n3)c2)n1 95943510 FOBUNIVWKUCMCA-UHFFFAOYSA-N 382.370 4.249 0 40 GIAB COc1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)cc1 100419814 MPOFRYBAZWQVPR-WOJBJXKFSA-N 383.467 4.151 0 40 GIAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ncc(C(F)(F)F)cc1Cl 102404651 YFBJZLQQCXOVNE-DCAQKATOSA-N 390.789 4.062 0 40 GIAB COc1ccccc1[C@@H]1C2=C(O)C[C@@H](c3ccc(F)cc3)CC2=Nc2ncnn21 102674886 DZQNTUHMUPBCNG-LHSJRXKWSA-N 390.418 4.491 0 40 GIAB COc1ccc2c(c1)c(C[C@H](C)NC(=O)c1cc3cc(C)ccc3n1C)cn2C 141574833 LOBFJFYSPMDFMS-INIZCTEOSA-N 389.499 4.348 0 40 GIAB O=C(CSCc1ccc(F)cc1)NCc1nc(-c2ccc(Cl)cc2)no1 219263704 GNZSAZXIFJCBAN-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 219687803 MWEAXRZMYPUYRY-LSDHHAIUSA-N 392.293 4.109 0 40 GIAB COC(=O)c1cn(C(=O)C2CCN(Cc3ccccc3F)CC2)c2ccccc12 222625743 XOAVMEHOCRAAOS-UHFFFAOYSA-N 394.446 4.119 0 40 GIAB CC[C@@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223019212 HEMWXAQKFFPUHF-XMMPIXPASA-N 392.543 4.279 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 223075484 VWXSGIOGDZDDDU-UXHICEINSA-N 384.549 4.007 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)s1 224679080 WFSCKFBRDISQBH-CQSZACIVSA-N 394.541 4.028 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225247229 OLQNARZWBJLGCX-OALUTQOASA-N 398.522 4.317 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1 225335537 PCQXZUBZIOPRKK-VQTJNVASSA-N 378.501 4.374 0 40 GIAB Cc1ccc(NC(=S)NCCSC2CCCCC2)cc1N1CCCC1=O 225359081 BUACLKGPVGURKU-UHFFFAOYSA-N 391.606 4.474 0 40 GIAB CC1=C[C@@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 225398895 DWQWUJJSBZGDQV-ONTIZHBOSA-N 397.563 4.115 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=S)NCc2ccc(OC(C)C)cc2)cc1N1CCCC1=O 225447832 ARRINIGSPXKLCD-UHFFFAOYSA-N 397.544 4.396 0 40 GIAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225528127 VPXSWBBQXKWEEH-FQEVSTJZSA-N 396.531 4.096 0 40 GIAB CC1(C)C[C@H](NC(=S)Nc2cccc(N3CCCC3=O)c2)c2ccccc2O1 225579015 DAICPGWKFVOXFC-SFHVURJKSA-N 395.528 4.402 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cc2ccccc2s1 225616457 AMEVRPTYLHUULO-UHFFFAOYSA-N 376.481 4.448 0 40 GIAB O=C(CSCc1ccccc1)NC[C@](O)(c1ccsc1)c1cccs1 245053421 OTRNNIGTXDTGEG-IBGZPJMESA-N 389.567 4.095 0 40 GIAB Nc1c(C(=O)N2CCCCC2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173344 KPAULRVZIKNDNV-UHFFFAOYSA-N 383.439 4.402 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2ccc(OCc3nccn3C)cc2)OC2(CCCCC2)C1 257290631 QDRHZHZLUJWBCQ-TZIWHRDSSA-N 397.519 4.058 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 408903636 VDJOIWLNVNDIJQ-OTWJJXBCSA-N 384.888 4.288 0 40 GIAB CC(C)(C)NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973684 ONJWBJBOQBWEPI-NRFANRHFSA-N 382.529 4.032 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)c(C)c1 409181596 DKDPFIGAXFRHHE-LICLKQGHSA-N 384.432 4.118 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 409182302 KGEAXWWSDYSDGX-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(Nc1cccc(CNC(=O)[C@@H]2CC[C@H]2c2ccc(F)cc2)c1)C1CCC1 527884997 WVPYFNMGLJKSKB-LEWJYISDSA-N 380.463 4.374 0 40 GIAB O=S1(=O)CC[C@H](N(Cc2ccco2)C(c2ccccc2)c2ccccc2)C1 575422638 VRDPXRRRAKGDGO-FQEVSTJZSA-N 381.497 4.058 0 40 GIAB Cc1ccc(/C=C/S(=O)(=O)Nc2ccccc2-c2cn3c(n2)SCC3)cc1 575611100 TZQAYSAFCNKZMR-JLHYYAGUSA-N 397.525 4.377 0 40 GIAB COc1cc(-c2noc([C@@](C)(O)CCc3ccccc3)n2)ccc1OC(F)F 585081645 YLHXNWZJLQJUHB-FQEVSTJZSA-N 390.386 4.187 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)s1)C1(c2ccc(F)cc2)CC1 670910387 OHXFPBWSIWNXSK-INIZCTEOSA-N 387.501 4.497 0 40 GIAB Brc1ccccc1Oc1ccc(I)cn1 685937782 RBODOMYAOPABOU-UHFFFAOYSA-N 375.991 4.241 0 40 GIAB CCCOc1cccc(-c2nnc(NC(=O)COc3ccc(OC)cc3)s2)c1 2365329 WREZCDBYRLYWIS-UHFFFAOYSA-N 399.472 4.020 0 40 GIAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1cccs1 16086174 OTGDZKPXDCEIJE-UHFFFAOYSA-N 379.528 4.209 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 806798 TZLMHFFSWZTNJS-SFHVURJKSA-N 380.488 4.202 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)o2)c1 876043 XLKCOBDLYFYTGJ-IYBDPMFKSA-N 389.521 4.147 0 40 GIAB COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2cccc(C)c2)n1C 896957 OFCYEEIDWRCNJK-UHFFFAOYSA-N 387.892 4.428 0 40 GIAB CCOC(=O)C1=C(N)OC2=C(COC(C)=C2)[C@@H]1c1ccc(Cl)cc1Cl 1104377 YNOCNLSQOCGWLZ-HNNXBMFYSA-N 382.243 4.029 0 40 GIAB CCOc1ncccc1C(=O)Nc1nnc(SCc2ccccc2F)s1 2661374 LWCVXIKHXLSTBE-UHFFFAOYSA-N 390.465 4.016 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1C 3569727 KKAAJBPQVCSEIV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(C(F)(F)F)c2)NC(=O)N1 7155523 GKOLJLKREDKXTM-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3ccc(F)cc3F)c(C)c2c1 7205625 SXVQTTXCMDXRGW-UHFFFAOYSA-N 389.354 4.214 0 40 GIAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1 7881997 VCNIUNDWEIFCFB-JSGCOSHPSA-N 377.271 4.224 0 40 GIAB C[C@@H](NC(=O)c1occc1-c1ccccc1)c1cccc(N2CCOC2=O)c1 68664211 UYXJIWONHGPZNH-OAHLLOKOSA-N 376.412 4.394 0 40 GIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cnc2ccccc2c1 21136446 OAYBANRIYWDNCU-UHFFFAOYSA-N 395.871 4.471 0 40 GIAB CCOc1ccccc1NC(=O)Cc1csc(COc2ccc(F)cc2)n1 11658211 OHGPGVRWGPFXTM-UHFFFAOYSA-N 386.448 4.441 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 8434560 HWRMFODTOWLUAO-UHFFFAOYSA-N 388.423 4.452 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)C[C@H](C)O1 29505205 KTSMKEVFAZCVKE-GJZGRUSLSA-N 382.485 4.370 0 40 GIAB COc1ccc2cc(CNC[C@@H](c3cccs3)N3CCOCC3)ccc2c1 32735845 XUEKZZZMOBTLSF-NRFANRHFSA-N 382.529 4.073 0 40 GIAB Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2 2570830 UMSGKTJDUHERQW-UHFFFAOYSA-N 393.697 4.404 0 40 GIAB world O=C(NCc1ccc2c(c1)OCO2)c1cn(-c2ccccc2)nc1-c1ccccc1 7911549 XWKKFDARZMKJFC-UHFFFAOYSA-N 397.434 4.198 0 40 GIAB COC(=O)c1cc(NC(=O)Cc2ccc(-c3csc(C)n3)cc2)ccc1F 32816511 NFCHFBRAEWRKIJ-UHFFFAOYSA-N 384.432 4.225 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 7986409 PXLLXUBRWCILRT-UHFFFAOYSA-N 382.533 4.025 0 40 GIAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1cccc(F)c1 102529211 JXHVWQBHPGHTHG-UHFFFAOYSA-N 387.414 4.322 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 32975263 YWPUPCSSTATJIJ-HNNXBMFYSA-N 382.419 4.079 0 40 GIAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2 32945203 CQNUECMSITYHHG-JHMRYYBSSA-N 382.533 4.143 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3ncc(NC(=O)c4ccc(F)cc4)c(=O)n23)C1 9029105 FPGYQKVBOLPMHN-CYBMUJFWSA-N 399.491 4.298 0 40 GIAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccncc4)nc32)cc1 21801380 QRLGXKHYDHAEHM-UHFFFAOYSA-N 384.443 4.146 0 40 GIAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc4c(c3)CCC4)CC2)c(OC)c1 11918681 CNSCPPOTNIQIEA-UHFFFAOYSA-N 393.483 4.131 0 40 GIAB C[C@H](O)CNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 17113799 WOJDCBWWOLQVCQ-ZDUSSCGKSA-N 394.866 4.005 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2cccnc2Nc2ccccc2F)cc1 41864360 YUPPAZUEDBVFQO-UHFFFAOYSA-N 390.418 4.109 0 40 GIAB C[C@@](O)(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1388744 CFGDMRSUUDBIQF-MRXNPFEDSA-N 393.719 4.469 0 40 GIAB Cc1cc(C)c(N[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 101276979 KHLJYHMNZYZWDQ-MRXNPFEDSA-N 387.277 4.118 0 40 GIAB CCOc1ccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)cc1 1452559 DZOUPQHMSOTYGZ-FQEVSTJZSA-N 380.469 4.198 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC(C)C)c3C)C2)cc1OC 1461227 USVWNZHOHKFKHF-OAHLLOKOSA-N 385.460 4.066 0 40 GIAB COc1ccc(F)cc1[C@H](C)N[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 56183915 OCDQSHAZTSBSPS-QWRGUYRKSA-N 375.469 4.161 0 40 GIAB CC(=O)Nc1cc(NS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)ccc1F 25510080 SLCHJZDHCZGWBJ-UHFFFAOYSA-N 392.496 4.499 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(-c2cccc(F)c2)n1 57508186 GWVNQHGGXNPAAT-UHFFFAOYSA-N 399.853 4.212 0 40 GIAB COc1ccccc1[C@H](C)NCC(=O)Nc1ccc(C)cc1Br 58163327 DWXQRLADYHGOJL-ZDUSSCGKSA-N 377.282 4.055 0 40 GIAB CC(=O)Nc1cccc(-n2c(C)nnc2SCc2cccc3cccnc23)c1 45022720 XVVDXGOJDVGGHY-UHFFFAOYSA-N 389.484 4.375 0 40 GIAB Cc1ncc(C(=O)N2CCC[C@@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)s1 58423325 QUPPMHLAMUNCET-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB C[C@H](OC(=O)c1ccc(Br)o1)C(=O)C12CC3CC(CC(C3)C1)C2 10803362 VMMDNDWWDJRHOE-DJCSNXPJSA-N 381.266 4.373 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)N1CCc2ccccc21 3305689 SQSPRGYTRJBUDS-SOFGYWHQSA-N 376.239 4.139 0 40 GIAB COc1cc(CNC(=O)N(C)Cc2ccc3ccccc3c2)cc(OC)c1OC 12879319 PEPSFBDIDADHIM-UHFFFAOYSA-N 394.471 4.207 0 40 GIAB C[C@H](Sc1nc2c3ccccc3ncn2n1)C(=O)Nc1ccc(Cl)cc1 12863273 KNOYNBDVUCJUEX-NSHDSACASA-N 383.864 4.050 0 40 GIAB Cc1nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2s1 3991840 PWKQHJMHWVBUQB-UHFFFAOYSA-N 383.292 4.168 0 40 GIAB COCCNc1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1 17052970 CSKPXZWEROPDHD-UHFFFAOYSA-N 388.475 4.234 0 40 GIAB COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)[nH]c2c1 4484686 UWGBCMRBWBVTKM-SECBINFHSA-N 379.844 4.483 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)c2[nH]c3ccc(F)cc3c2Cl)c1C 65521026 OSBLWYFPSGTPQM-UHFFFAOYSA-N 375.831 4.253 0 40 GIAB Cc1cc2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3c2cc1C 408976028 OPQZGCHLCBPFES-JAIQZWGSSA-N 390.439 4.473 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 20144988 XKFBRDIQNIIHGA-UHFFFAOYSA-N 377.396 4.225 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 4550408 OPZGDINYPYHSBB-CQSZACIVSA-N 384.451 4.123 0 40 GIAB O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)NC(=S)N1c1ccccc1 4690533 AVAKTVPJONLAGX-PXNMLYILSA-N 398.285 4.193 0 40 GIAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(C)CC(=O)Nc1ccc(Cl)cc1 6849841 IFBJEJUWPUPUAO-HNNXBMFYSA-N 395.890 4.391 0 40 GIAB COc1ccc(CCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC 15199611 TZUWUUJZTDHHFZ-MRXNPFEDSA-N 375.465 4.129 0 40 GIAB Cc1nn(CCC(=O)Nc2nc3c(C)cccc3s2)c(C)c1Br 27969292 LIVXBQKZPNLFMI-UHFFFAOYSA-N 393.310 4.209 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)c(Cl)c1 408628010 PKHRZBIPKMIBNT-UHFFFAOYSA-N 389.908 4.370 0 40 GIAB Cc1ccc(SCCC(=O)Oc2cccc(NC(=O)c3cnn(C)c3)c2)cc1 67841336 XHLGDWJEFMBDGO-UHFFFAOYSA-N 395.484 4.069 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCC(Cc2ccccc2)CC1 8719524 JXKNSJFYCWDUOF-CSKARUKUSA-N 377.484 4.342 0 40 GIAB CCCOc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccnc12 15840933 AKAHLLWECKNEGB-UHFFFAOYSA-N 396.443 4.302 0 40 GIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2N1CC(C)C 15867694 LABGGINKYOTYGS-UHFFFAOYSA-N 399.516 4.139 0 40 GIAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F 67293273 ODDHIPHSACYCCH-FLFQWRMESA-N 375.359 4.157 0 40 GIAB CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(C)C 9742005 WNPVDLJMSPDMRP-UHFFFAOYSA-N 398.503 4.209 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(F)cc2F)cc1Cl 72329324 RPLPFDRUMLXJBL-UHFFFAOYSA-N 391.805 4.337 0 40 GIAB O=C(C[C@H](c1ccccc1)C(F)(F)F)Nc1cccc(N2CCCNC2=O)c1 84522292 JXRNBJCKSZDYGR-QGZVFWFLSA-N 391.393 4.281 0 40 GIAB O[C@@H]1C[C@H](c2ccc(F)cc2)N(c2nc(-c3cccnc3)nc3ccccc23)C1 95441115 BGVHIEZIZNMWIE-WIYYLYMNSA-N 386.430 4.143 0 40 GIAB C[C@H](Cn1ncc2ccccc2c1=O)NCCCc1ccc(Cl)c(Cl)c1 95940916 BCEFIUONRGYNGJ-CQSZACIVSA-N 390.314 4.314 0 40 GIAB Cc1cc(C)c(NC(=O)N[C@@](C)(CNC(=O)OC(C)(C)C)C2CC2)c(C)c1 79105236 ZZTXNVOFSNFCJR-NRFANRHFSA-N 375.513 4.427 0 40 GIAB CCc1ccc(C2=NN(C(=O)CCc3ccccc3)[C@@](O)(C(F)(F)F)C2)cc1 409101726 QTFMGEHKALXTEC-FQEVSTJZSA-N 390.405 4.069 0 40 GIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1cccs1 408644858 IMQIYIKAWQBBPM-UHFFFAOYSA-N 388.670 4.268 0 40 GIAB COc1cc(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c1C(C)=O 35973657 PXWWNDCAEQROPL-UHFFFAOYSA-N 390.391 4.336 0 40 GIAB CC(C)(CNC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(Cl)cc1 1526313222 DMNXWDCTYNEMJV-UHFFFAOYSA-N 395.890 4.417 0 40 GIAB Cc1cc(C(=O)Nc2ccc(CNc3ccccc3)cc2)n(C2CCOCC2)n1 530268865 XFICSTJMMIWAJO-UHFFFAOYSA-N 390.487 4.407 0 40 GIAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@H]1C(=O)Nc1ccc2[nH]ccc2c1 36579959 DKHYVTNULHPWBY-PXNSSMCTSA-N 377.469 4.155 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 219237934 IVVRGOLSTRSIOL-UXHICEINSA-N 380.532 4.424 0 40 GIAB COc1cccc(Cc2cccc(C3CCN(C(=O)c4ccncc4)CC3)n2)c1 72349171 DXOGCVXRJIFLKP-UHFFFAOYSA-N 387.483 4.096 0 40 GIAB Cc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1 219687629 ZRPDHZQKXWIZCG-GJZGRUSLSA-N 392.293 4.109 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224705363 LPPZKJCGNYMQPF-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB Cc1cc(NC(=O)COc2cccc3c2CCCC3)ccc1N1CCCC1=O 225878835 BZRICOLYCZEITB-UHFFFAOYSA-N 378.472 4.018 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)COc1cccc(C(F)(F)F)c1 223838908 BXXNISGPEQPWNX-UHFFFAOYSA-N 381.394 4.403 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2cccc(N3CCCC3=O)c2)c1 225171115 WIGKCWSEIAHSKM-GOSISDBHSA-N 394.515 4.329 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(C)C)ccc2C)cc1C 225200057 YQRQVNXYUGCGIE-KRWDZBQOSA-N 388.533 4.187 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 224994781 BFXLOOLDHLCGQI-PMACEKPBSA-N 380.532 4.260 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224732795 QASRNGHLBAJWTI-HXUWFJFHSA-N 392.543 4.404 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225123996 MKTGUJIHLUPXOA-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccccc1Br 84847612 BBKPFBULBLAWNE-UHFFFAOYSA-N 395.105 4.234 0 40 GIAB Cc1nc(C(C)C)sc1[C@H](C)N(C)S(=O)(=O)c1ccc2c(c1)CCCO2 540040680 ABTWNFFUYUEOOH-AWEZNQCLSA-N 394.562 4.282 0 40 GIAB Cc1ncc(CNCCOc2c(Cl)cc(Br)cc2Cl)o1 628232267 RRGNTWGEBZGFJW-UHFFFAOYSA-N 380.069 4.221 0 40 GIAB Cc1nnc(CN(C)C(=O)N[C@@H]2CCC[C@@H]2c2cccc(C(F)(F)F)c2)s1 664879335 LKHYSQSOQIYDJT-HUUCEWRRSA-N 398.454 4.343 0 40 GIAB O=C(NCCc1nc2c(s1)CCCC2)c1cccnc1Nc1cccc(F)c1 84372635 BHUFMDMMFWSSLV-UHFFFAOYSA-N 396.491 4.272 0 40 GIAB CC(C)c1nc(Cn2nc(-c3ccc(Br)cc3)nc2C(C)C)no1 96011633 SRGTUIUNHJCPDS-UHFFFAOYSA-N 390.285 4.386 0 40 GIAB Cc1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]c2c(Cl)cccc12 1289958353 SZBVJEJBPYLMAU-UHFFFAOYSA-N 382.895 4.134 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 1569999049 MENQCIVHHONJLU-YWFCDVSRSA-N 398.565 4.422 0 40 GIAB Cc1cc(OCC2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccn1 1775968356 ZWPJTKZPBQPNLY-UHFFFAOYSA-N 394.393 4.220 0 40 GIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)O[C@H](C)CC)C1=O 7070969 FMPGAPGHIZVTFL-BTAWCLGRSA-N 397.880 4.117 0 40 GIAB CCN1CC[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1 5807727 LFQIXZHWOHBULT-ICSRJNTNSA-N 378.299 4.406 0 40 GIAB COc1ccc(CCn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC 11916966 LKKCNWHNKFMYTO-UHFFFAOYSA-N 392.480 4.385 0 40 GIAB Cc1ccccc1C1(O)CCN(C(=O)CCCc2cn(C)c3ccccc23)CC1 12148713 YJZDDDIAKWPHPL-UHFFFAOYSA-N 390.527 4.320 0 40 GIAB Cc1ccccc1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2F)cc1 12621031 JKNZAHDYNAFKGK-UHFFFAOYSA-N 399.443 4.178 0 40 GIAB Cc1ccc(-c2cc(NC(=O)CN3CCC(c4ccc(O)cc4)CC3)on2)cc1 12770007 YUVSESXJXDADIP-UHFFFAOYSA-N 391.471 4.174 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 12784175 MDYLQMQYONWUHZ-MXECYCPESA-N 381.472 4.479 0 40 GIAB COc1cccc(C=O)c1OCCCSc1nnc(Cc2ccccc2)o1 15422800 JLKSYAGSUPYANU-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(Br)c1 15737975 YWIFWZURMNVTOW-SNVBAGLBSA-N 391.290 4.443 0 40 GIAB Cc1ccsc1CN(CCCN1CCOCC1)Cc1cccc2ncccc12 19238582 BHEUKVXHELYZHD-UHFFFAOYSA-N 395.572 4.329 0 40 GIAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CC2)C1 19449019 WJXFWGBLJVQPHW-HSZRJFAPSA-N 396.556 4.111 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@H]3C=CCC3)cc2N1 19574688 AUDNGWRQGZVVMW-OCVGTWLNSA-N 382.430 4.210 0 40 GIAB Cc1c(NC(=S)NC(=O)c2ccccc2)cccc1-c1ccc(C(=O)O)o1 226355504 NPKJKHSYDJJBPF-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 10512320 KSPZPLRHNKAVTM-UHFFFAOYSA-N 375.471 4.233 0 40 GIAB CN(C)[C@@H](CNC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccsc1 25331195 DHRXXUZYVYNYEF-IBGZPJMESA-N 386.492 4.499 0 40 GIAB Cc1ccn2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nc2c1 25865684 MPENEBQNJVZJTQ-LLVKDONJSA-N 392.242 4.134 0 40 GIAB CCCOc1ccc(C(=O)Nc2cccc(I)c2)cc1 138311650 YGRHJUSSVHBCSM-UHFFFAOYSA-N 381.213 4.332 0 40 GIAB C[C@](O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 238851286 JITFLMMEUGYEQE-FQEVSTJZSA-N 391.389 4.408 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2ccco2)nn1 4357955 DXSVCSULHBLKBO-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(F)cc2)sc2c1CCCC2 4451794 GXVQRIPHSIYGGT-GFCCVEGCSA-N 391.464 4.349 0 40 GIAB COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1 7573180 NDFSHSSAPPKZGZ-UHFFFAOYSA-N 388.471 4.395 0 40 GIAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1 4078407 UCKSYRBUQGVRBJ-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 5341807 QOLQPZHDHPSACN-JTQLQIEISA-N 380.322 4.285 0 40 GIAB CCOC(=O)[C@@H]1CC[C@H](C(=O)OC(C)(C)C)CC[C@H]1N[C@@H](C)c1ccccc1 1857793288 KQHFZPNXAIHAGE-IJXRJRJASA-N 389.536 4.417 0 40 GIAB O=C(Nc1cccc(CNc2ncc(C(F)(F)F)cc2Cl)c1)[C@@H]1CCCO1 60066316 FYRSJFAPDHRFGH-HNNXBMFYSA-N 399.800 4.483 0 40 GIAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2624329 JZFMFXHFORUWCR-UHFFFAOYSA-N 390.439 4.246 0 40 GIAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 886942 LGFQWVOHYXWJOG-UHFFFAOYSA-N 395.532 4.258 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)c1 925330 KVHWGFZDCZYPLQ-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB COc1ccc2cc(CN(Cc3ccccc3)C(=O)c3ccccc3)c(=O)[nH]c2c1 1366681 XMJSPJLSIWEAST-UHFFFAOYSA-N 398.462 4.379 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(c1nnc(-c2ccccc2)s1)CC3 32803921 LMBICRRHXUAODQ-UHFFFAOYSA-N 390.468 4.036 0 40 GIAB Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3cccc(C)c3)CC2)c1 4857744 QUVHGNQRHAGTCB-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2=O)c1C 6084906 NZUKBIWEBWSBEU-WOUKOJEXSA-N 394.559 4.377 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)c2ccccc2S1 29945488 NKHGXOFWFKZHGZ-OLMNPRSZSA-N 399.487 4.390 0 40 GIAB CCOc1cc(C(=O)NCc2ccccc2)cc(Br)c1OCC 107665606 BHSXYKWJJMUGCB-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB CC(C)[C@H](NC(=O)N[C@@H]1CCc2cc(Cl)ccc21)c1nnc2ccccn12 101995982 DCZQDPWNDCEZMV-AEFFLSMTSA-N 383.883 4.067 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(SC)cc2)cc1OCC 10543986 FZXDFMKHWKOFEY-CQSZACIVSA-N 395.546 4.245 0 40 GIAB CCn1c(NC(=O)c2cnc(SC)n2-c2ccccc2)nc2ccccc21 10652371 IAWPNIBEGJJZRY-UHFFFAOYSA-N 377.473 4.216 0 40 GIAB CCN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 785874 DBCSUPXXVQSUBA-UHFFFAOYSA-N 380.532 4.346 0 40 GIAB CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccccc3Cl)nnc12 755415 SFRPIMMDMIMGDW-JEOXALJRSA-N 388.924 4.431 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 23776170 MVXXZDHXYCVBNS-HXUWFJFHSA-N 399.853 4.081 0 40 GIAB C[C@@H](NCc1ccc(-c2nc3ccccc3s2)o1)[C@@H](O)c1ccc(O)cc1 23935772 QTHMKDAEOJUAAD-ZUOKHONESA-N 380.469 4.474 0 40 GIAB Cc1csc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)n1 24176239 GQXXGJVQBPXLLM-UHFFFAOYSA-N 384.530 4.247 0 40 GIAB COc1ccc(N2C(=O)c3cc(C)nc(SCc4ccccc4)c3C2=O)cc1 1405545 GGPMOAIXBUVTFF-UHFFFAOYSA-N 390.464 4.492 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cccc(-n3cccc3)c2)N2CCCC2)cc1 12533214 TVSYXFGZFNKKLW-HSZRJFAPSA-N 389.499 4.053 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1ccccc1C(=O)c1cccs1 9594635 XEWGGUPDVRECLU-UHFFFAOYSA-N 389.480 4.149 0 40 GIAB CC(C)N(CCNC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(C)C 12539179 VVJKDNBLMKSNHF-UHFFFAOYSA-N 376.504 4.145 0 40 GIAB CCCCC(=O)NC1CCN(C(=O)[C@H](Oc2ccccc2)c2ccccc2)CC1 44740981 DPLQOPLYIVAGDA-HSZRJFAPSA-N 394.515 4.104 0 40 GIAB COc1cccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 36359840 FELJMWZXWALKNH-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB CS(=O)(=O)Nc1ccc(-c2csc(Cc3cccc(Cl)c3)n2)cc1 58755040 XYGSXVURPGJFER-UHFFFAOYSA-N 378.906 4.426 0 40 GIAB CCSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCC4 2333387 QGIHETVPFCTFDV-UHFFFAOYSA-N 382.514 4.004 0 40 GIAB C[C@@H](CNCc1cccc(NC(=O)c2ccccc2Cl)c1)Cn1ccnc1 62254517 MYDSWQFQYAIODX-INIZCTEOSA-N 382.895 4.215 0 40 GIAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1 12786754 KJWMOKSYAHUMBP-UHFFFAOYSA-N 380.488 4.053 0 40 GIAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)CCc3nc4ccccc4[nH]3)c2C)cc1 29291180 JHLBOKOINZYVRY-MRXNPFEDSA-N 387.487 4.175 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)n3cnnn3)cc2)cc1 12782565 VPRMAGLDIAGOHB-QFIPXVFZSA-N 399.454 4.196 0 40 GIAB Cc1cc(NC(=O)CN[C@@H](C)c2ccccc2Cl)n(-c2ccc(F)cc2)n1 12774934 FQVCYVNVVNTSJY-AWEZNQCLSA-N 386.858 4.263 0 40 GIAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1cccc(Cl)c1Cl 3331433 GCEIEWUEUSWHRW-LBPRGKRZSA-N 395.286 4.224 0 40 GIAB CC(C)CCNC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3341963 UQWIXKWHEVWWEU-UHFFFAOYSA-N 395.455 4.331 0 40 GIAB CN(Cc1ccccc1Br)[C@@H](C(=O)NC1CC1)c1ccc(F)cc1 12875034 KSWZKKHRFMEUSE-GOSISDBHSA-N 391.284 4.040 0 40 GIAB Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12852996 BGMSIZZOLFKIKU-LRDDRELGSA-N 378.881 4.044 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cccc(OCc4cscn4)c3)cnc21 12999236 PYRIMSDSMBRTLT-UHFFFAOYSA-N 393.472 4.300 0 40 GIAB COc1ccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1 38655161 RANZICVHGRIUFX-UHFFFAOYSA-N 396.406 4.111 0 40 GIAB CCc1sc(-c2nnc(CSc3nnc4nc(C)cc(C)n34)o2)cc1C 14247992 SUDFMHAOMZXLTH-UHFFFAOYSA-N 386.506 4.016 0 40 GIAB CC1=CC(=O)[C@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 5427033 DXVHSOMRFHJYQX-UWSIMGETSA-N 394.467 4.329 0 40 GIAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccco2)sc1C 6732538 KSSISQHZDYORCA-MRXNPFEDSA-N 378.409 4.209 0 40 GIAB CC[C@@H](CO)N(Cc1ccccc1)Cc1ccc(OCc2ccccn2)cc1 96012857 ITYQEQKMFZOKDU-QHCPKHFHSA-N 376.500 4.434 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)cc1 4828386 VOAZDBGESHKSFV-UHFFFAOYSA-N 385.445 4.289 0 40 GIAB C[C@H](OC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2c(=O)[nH]1 6972196 MROCVSPSJIHOGV-AWEZNQCLSA-N 375.428 4.032 0 40 GIAB Cc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1 4981841 QUHCFJATJYSCFX-UHFFFAOYSA-N 378.545 4.201 0 40 GIAB Cc1cccc(N2CCN(c3nccn4nc(-c5ccc(F)cc5)cc34)CC2)c1 67285002 HVERVOOHFDDMQT-UHFFFAOYSA-N 387.462 4.170 0 40 GIAB CCCCSc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3 19926525 BMQIGFXACIULHV-UHFFFAOYSA-N 385.558 4.435 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C 19909512 HVDYYKDOGSKUJG-UHFFFAOYSA-N 396.597 4.152 0 40 GIAB O=C(/C=C/c1cccs1)OCc1nnc(-c2ccc(Br)s2)o1 7490445 GWHAUBDPRONKSZ-ZZXKWVIFSA-N 397.275 4.379 0 40 GIAB Cc1cccc([C@@H]2CCCN2C(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 67922364 CLMSHLVTEVFLOR-KRWDZBQOSA-N 395.528 4.206 0 40 GIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3cnc(C)cn3)sc2c1 16002625 CVMRKZWHBOUDAB-UHFFFAOYSA-N 390.468 4.250 0 40 GIAB CC(=O)N[C@H](CC(=O)NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 7820733 QLEYALLBXRGEHI-QGZVFWFLSA-N 399.541 4.064 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)n1cc(C(F)(F)F)cc(Cl)c1=O 7978225 OCYFNUKUMHMHBX-GHMZBOCLSA-N 384.785 4.059 0 40 GIAB O=S(=O)(c1ccc2oc(SCc3ccccc3)nc2c1)N1CCCCC1 8280028 LFHQGQPOYZNHCL-UHFFFAOYSA-N 388.514 4.295 0 40 GIAB CCOc1ccc(NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2n2ccnc2)cc1F 79110591 QZAOMSCXYYMEKP-PZJWPPBQSA-N 394.450 4.471 0 40 GIAB Cc1ccc(CN(C)C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)cc1 9946817 DZVREVYYVLAPKQ-UHFFFAOYSA-N 379.529 4.368 0 40 GIAB COc1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1 408944872 JTVKOKQEWVWFSC-UHFFFAOYSA-N 398.846 4.218 0 40 GIAB CC(=O)N([C@H]1CCOC(C)(C)C1)[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 32123881 NVSXDYDTDUZRTM-UGKGYDQZSA-N 381.472 4.311 0 40 GIAB biogenic O=C(O)c1ccc2nc(-c3ccc(I)cc3)sc2c1 73740443 YSALBWWLGFJCPR-UHFFFAOYSA-N 381.194 4.266 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2cccs2)no1 219342888 TWGLHUQYYWPKRL-MRXNPFEDSA-N 393.468 4.425 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1cnc2sc3c(n2c1=O)CCCC3 35373145 GMYDGRHNLMTXAW-UHFFFAOYSA-N 381.501 4.319 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224704160 PGTHWWVTICODDN-HXUWFJFHSA-N 380.532 4.098 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1C 223743898 CENQPDTURAZIIB-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225131073 RQNUNQHXDLIQDD-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CCOc1ccc(CCCNC(=S)Nc2cc(C(=O)OC)ccc2C)cc1 225622235 ACZXPVYDWYAOIA-UHFFFAOYSA-N 386.517 4.100 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccccc1 224154021 LGXCBCHJBVMOOO-FCHUYYIVSA-N 397.507 4.444 0 40 GIAB CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 224733939 ZWXVUCFOTDMZSF-UHFFFAOYSA-N 392.677 4.457 0 40 GIAB COC(=O)c1c(NC(=O)CSCc2ccccc2F)sc2c1CCCC2 222701937 OXPFCFWQRCVCQL-UHFFFAOYSA-N 393.505 4.425 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1 226301666 SGGPDFQYMLRMBQ-TXEJJXNPSA-N 377.282 4.409 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)/C=C/c1c(F)cccc1F)c1ccc(Cl)cc1 40131759 QTLBSUXMZTWCSH-YXBWYFRISA-N 387.817 4.271 0 40 GIAB CCSc1nnc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)s1 223002224 ZFXZJVASVYCHLG-CYBMUJFWSA-N 376.551 4.134 0 40 GIAB CCCc1ccc(OCCNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1 225194063 ZFIMVJRPPYKLIC-GOSISDBHSA-N 381.516 4.480 0 40 GIAB Cc1cccc(OCCNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1 224534428 QCDWWUOULHEBCZ-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3nc(C(C)C)n[nH]3)cccc2c1=O 95473040 CCGJJDJGGNKUMW-UHFFFAOYSA-N 388.427 4.262 0 40 GIAB Cc1noc(C)c1-c1cccc(C[C@@H]2CCN(C(=O)c3cccc(F)c3)C2)n1 257334422 YFUKILZYFOWAPB-INIZCTEOSA-N 379.435 4.197 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)[C@@H]1CC=CCC1 257294329 QTQJGVISNMRANV-MISYRCLQSA-N 376.504 4.285 0 40 GIAB CO[C@H](C(=O)N[C@H](c1ccccc1)c1cc(Cl)ccc1Cl)[C@H]1CCOC1 585107741 DGSRGSOTLMEXTH-KYNGSXCRSA-N 394.298 4.251 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 260720851 USXOYNVIGKGECE-HLLBOEOZSA-N 383.565 4.315 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)CC1(n2cccc2)CCOCC1)c1nc2ccccc2[nH]1 575444056 XTILHJVVSXHTPH-UTKZUKDTSA-N 394.519 4.164 0 40 GIAB C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 584567058 QEEBRPGZBVVINN-YDHVBTKVSA-N 386.532 4.242 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1cc(Cl)ccc1N1CCCC1)c1cccs1 54639762 BXRWACOTGMIDPM-INIZCTEOSA-N 391.924 4.208 0 40 GIAB Cc1ccccc1[C@H]1CC(=O)N(CN2CCC[C@H](c3nc4ccccc4o3)C2)C1 58175415 OBOFGLUVINSUBG-OALUTQOASA-N 389.499 4.289 0 40 GIAB O=C(NC[C@@H]1CCOc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1 108887999 UHTKOVKRVPJIPA-KRWDZBQOSA-N 390.487 4.018 0 40 GIAB O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 12249553 ABJSNIVIVWJQMX-UHFFFAOYSA-N 376.821 4.293 0 40 GIAB CN(C)CCCN(Cc1ccc(-n2cnc3ccccc32)cc1)Cc1ccccn1 13990798 WAYDEBNMEFITGK-UHFFFAOYSA-N 399.542 4.374 0 40 GIAB CCOc1ccccc1OS(=O)(=O)c1ccc(Br)cc1Cl 16094064 LVAXJJLKBYVZMX-UHFFFAOYSA-N 391.670 4.269 0 40 GIAB CC1(C)C[C@H]([C@H](CCNC(=O)[C@@]2(C)CCCO2)c2ccc(F)cc2)CCO1 19461082 IDOIPAWMUBQQKH-SFGWALBWSA-N 377.500 4.190 0 40 GIAB COCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2Br)o1 8368383 AFLAPMQKEFQVOW-JLHYYAGUSA-N 390.233 4.114 0 40 GIAB COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1cccc(F)c1 226338132 RQKQJTCLODRJLP-AATRIKPKSA-N 375.787 4.202 0 40 GIAB COc1cc(NC(=O)COc2cc(C)ccc2C(C)C)cc2sc(N)nc12 226312458 HLNSGWVUFAHKHO-UHFFFAOYSA-N 385.489 4.336 0 40 GIAB CCN1Cc2ccccc2CC2(CCN(C(=O)c3c(C)cccc3C)CC2)C1=O 2056225959 GGEBDJKGHITVAQ-UHFFFAOYSA-N 390.527 4.131 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cccs1 5375134 DDCDZNOCAYOTKK-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB COc1ccc2sc(N(Cc3ccncc3)C(=O)Cc3ccccc3)nc2c1 10254270 MXOKUIAWNUGBBX-UHFFFAOYSA-N 389.480 4.476 0 40 GIAB CC(F)(F)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 704766355 MXRGDWBECPQWBJ-QGZVFWFLSA-N 375.371 4.024 0 40 GIAB CN1CCN(C(=O)CCCc2nc3ccccc3s2)[C@H](c2ccccc2)C1 30029198 IJFHFAHTVLTIJJ-IBGZPJMESA-N 379.529 4.134 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(OCC(=O)N(C)C)cc1 40104840 SWVPVBJCASQZMG-CQSZACIVSA-N 389.883 4.032 0 40 GIAB O=C([C@@H]1CCCCN1C(=O)c1cccs1)N1CC=C(c2ccccc2)CC1 31111334 GEFBPQIPDCIDOL-IBGZPJMESA-N 380.513 4.059 0 40 GIAB COc1ccc(C(=O)N2c3ccccc3C(=O)O[C@H]2c2ccc(OC)cc2)cc1 727435 PEUKMVGOHZQNRH-QFIPXVFZSA-N 389.407 4.220 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccnc2)n1CC 905243 UDXSCMSRRRPAHN-UHFFFAOYSA-N 395.532 4.216 0 40 GIAB O=C1S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccccc1 1153104 FBSHROLRMRNOBU-ZROIWOOFSA-N 376.231 4.396 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cn(C2CCCCC2)c(=O)c2nnsc12 1416924 WLWPHQDQDBIJGC-UHFFFAOYSA-N 388.880 4.264 0 40 GIAB Nc1nc(CSc2nc3ccccc3s2)nc(NCCc2ccccc2)n1 1441467 ZCCAGOYGYIJAID-UHFFFAOYSA-N 394.529 4.010 0 40 GIAB O=C(COC(=O)c1ccccc1F)Nc1cc(C(F)(F)F)ccc1Cl 1962517 MHMAKALSSDETSO-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@H]1CCCO1 2426732 HQVRHKMAEOFWBN-DNVCBOLYSA-N 395.842 4.171 0 40 GIAB CCOC(=O)c1c(NC(=O)CNc2ccc(F)cc2Cl)sc2c1CCC2 2646003 OLARQGUYFOJWQM-UHFFFAOYSA-N 396.871 4.257 0 40 GIAB COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cccc(OC)c1 2762350 HFLACCFRJATCJI-UHFFFAOYSA-N 381.453 4.386 0 40 GIAB Cc1ccc(OS(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1 3187397 YARHRIMGDICAPI-UHFFFAOYSA-N 381.497 4.430 0 40 GIAB O=C(Nc1ccc(F)cc1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(F)cc1 3254844 RZLKHKCCSKEDPX-ROUUACIJSA-N 388.418 4.219 0 40 GIAB Oc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1 3377109 OLNNUFFSADAYPY-UHFFFAOYSA-N 388.496 4.391 0 40 GIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 3388802 YIBUARCOXTWTCM-QGZVFWFLSA-N 388.467 4.367 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1 3608852 CCRYVYJYTVDRDG-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB COc1ccc(NC(=O)c2nnn(-c3cccc(SC)c3)c2C)cc1Cl 4316660 HSJXQRZFISGSAP-UHFFFAOYSA-N 388.880 4.212 0 40 GIAB O=C(N[C@H]1CCc2ccccc21)c1ccc2c(c1)[nH]c(=O)n2C1CCCCC1 5001819 JTABQZDARWAMJW-IBGZPJMESA-N 375.472 4.252 0 40 GIAB N=C1S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 5068539 XEWHFXJHCWVZRN-CQSZACIVSA-N 394.283 4.405 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cccc(OC)c1 5478704 MGMGVNXMDFLSOX-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB O=C(CSc1ccc2ccccc2n1)NC(=O)NC12CC3CC(CC(C3)C1)C2 5626839 KDFAFBYZPBWANV-UHFFFAOYSA-N 395.528 4.122 0 40 GIAB COc1ccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)n2C)cc1 5848794 UUTDQINEPGANCR-UHFFFAOYSA-N 385.464 4.385 0 40 GIAB O=[P@]1(c2ccccc2)N=C(c2ccccc2)NC(C(Cl)(Cl)Cl)=N1 6450332 YTGCAMBCULODCS-HSZRJFAPSA-N 386.606 4.324 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3cc(Cl)ccc3OC)[nH]2)cc1 6464040 LRZHENDKSNVXRW-UHFFFAOYSA-N 389.864 4.117 0 40 GIAB c1ccc(-c2nc(Sc3nnnn3-c3ccccc3)nc3ccccc23)cc1 6585142 CNXZAHSNSOYTKV-UHFFFAOYSA-N 382.452 4.424 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cnn(Cc3ccccc3)c2)N1Cc1ccco1 7113103 XGCSMQNFEABKEH-JOCHJYFZSA-N 384.439 4.291 0 40 GIAB O=c1c2ccccc2nc(SCCCOc2ccccc2)n1C[C@H]1CCCO1 7831821 CGCDWHFKGMBVPC-GOSISDBHSA-N 396.512 4.137 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3)CC2=O)c(C)c1 7928043 TUPUWVPYKPFXSF-CQSZACIVSA-N 387.277 4.058 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)nn12 8071413 FGZGUPCMQBJYPF-UHFFFAOYSA-N 383.864 4.321 0 40 GIAB COc1ccc(-n2ccnc2S[C@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 8706004 QUGKNSBRPILUBR-IBGZPJMESA-N 397.475 4.132 0 40 GIAB CCN1CCN(c2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)CC1 8715541 ZGQUSKFWLFFSDK-UHFFFAOYSA-N 391.540 4.491 0 40 GIAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc21 8959349 YHEMJZKJCBELBF-UHFFFAOYSA-N 392.377 4.339 0 40 GIAB CC1CCN(c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2Cl)CC1 9295457 CGIHEVMNQCUMQW-UHFFFAOYSA-N 389.908 4.137 0 40 GIAB O=C(CCCSc1ncnc2sc(-c3ccccc3)cc12)N1CCOCC1 9336923 PFSSVNYHTVQLSR-UHFFFAOYSA-N 399.541 4.089 0 40 GIAB CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12 10213787 YBWPVSOQCUIXOB-FQEVSTJZSA-N 391.471 4.179 0 40 GIAB COc1cc(CSCc2csc(NC(=O)c3ccco3)n2)cc(OC)c1 11027718 SENURBCCAJHVBB-UHFFFAOYSA-N 390.486 4.439 0 40 GIAB Cc1ccccc1NC(=O)c1c(N)c(C(=O)c2cccs2)n2ccccc12 12341992 NAEKNXOTCUQHJO-UHFFFAOYSA-N 375.453 4.375 0 40 GIAB CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CC(C)(C)C)s1 12442960 URFCRSPGVITLPK-UHFFFAOYSA-N 391.562 4.413 0 40 GIAB CC(C)C(=O)Nc1ccc(C2=NN=C(NCc3ccc(F)cc3)SC2)cc1 12821622 FWQPFSGFKLZMHD-UHFFFAOYSA-N 384.480 4.017 0 40 GIAB COC(=O)C[C@H](NC(=O)[C@H](C)Sc1ccc(Cl)cc1)c1ccccc1 12879092 LPSBYOJQZIUMFC-GUYCJALGSA-N 377.893 4.241 0 40 GIAB O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(O)nc3nc4ccccc4n3c2N1 13688222 IUCVNIJOSAGKKE-LLVKDONJSA-N 399.237 4.369 0 40 GIAB O=C(CSc1nnnn1-c1cccc(Cl)c1)c1ccc2ccccc2c1 14114078 PTQPFEOQOARITM-UHFFFAOYSA-N 380.860 4.444 0 40 GIAB Cc1ccc2c(c1)N(C)S(=O)(=O)c1cc(C(=O)Nc3ccccc3)ccc1O2 15109703 RZOPVEUDPYATDJ-UHFFFAOYSA-N 394.452 4.178 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1 16099562 UCQAKLZCTVQTRY-UHFFFAOYSA-N 376.222 4.145 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 17964211 PBUZOHCUKWXQIK-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)C[C@@H]1C=CCC1 19017481 VXCLCHTYQUNVEK-QBTGUUFSSA-N 398.522 4.268 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)nc3)[C@H]3CCCC[C@H]32)cc1OC 19214953 HXDSWIDFZHECAD-KSCDAYEDSA-N 380.488 4.109 0 40 GIAB Cc1cccnc1[C@@]1(O)CC[C@@H]2CN(Cc3ccccc3OC3CCCC3)C[C@@H]21 19237752 WNIHDLBABKQBAR-RZTXVSJASA-N 392.543 4.441 0 40 GIAB Cc1noc(C)c1Cc1c(C(=O)NCCCc2ccc(Cl)cc2)noc1C 19580973 OUSHCMLFFGHNOT-UHFFFAOYSA-N 387.867 4.195 0 40 GIAB O=C(O)Cc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 20139059 XCGQQHXCDLYCGJ-UHFFFAOYSA-N 384.229 4.482 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@@H](C)c1ccccc1Br 22777505 WRKBCCFCPPTFCE-LBPRGKRZSA-N 380.282 4.326 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1 22876723 MRKOFUKGTKWGET-VXKWHMMOSA-N 381.472 4.230 0 40 GIAB CSc1ncc(C(=O)OC[C@@H]2CC2(Cl)Cl)n1-c1ccc(F)cc1 23220728 LHRPHXYGIYJPLP-VIFPVBQESA-N 375.252 4.084 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 24662133 DESKGCRIZJBHSI-MRXNPFEDSA-N 382.847 4.109 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(-n3ccnc3)nc2)cc1 24775015 XTBPKNNFKFZQAL-HXUWFJFHSA-N 376.460 4.033 0 40 GIAB CCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)cc1 27546194 XQYMYFLJQIIWLD-UHFFFAOYSA-N 390.491 4.066 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)nc1C 27582534 JRQGRRKTARZLHA-UHFFFAOYSA-N 385.445 4.152 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1ccc(Br)o1 27920776 VCNOVMVIHPAEEQ-UHFFFAOYSA-N 380.629 4.193 0 40 GIAB COc1ccc2[nH]c(C(=O)Nc3cc(Cl)c(N)c(Cl)c3)cc2c1OC 31215695 XKFHDVUDUUSCHN-UHFFFAOYSA-N 380.231 4.326 0 40 GIAB CCOc1ccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578594 IPLNUTUTJXYYRL-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB CC(=O)N1c2ccc(-c3nc(NC(=O)c4cccnc4)sc3C)cc2C[C@H]1C 35315607 QLPJFGKEWTZIFT-GFCCVEGCSA-N 392.484 4.063 0 40 GIAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104844 AHCGVMQAMMKOBS-MPGHIAIKSA-N 384.549 4.435 0 40 GIAB CCn1nc(-c2nn3c(-c4cccc(Cl)c4Cl)nnc3s2)cc1C 36359440 BCDPIZSNSHNBPO-UHFFFAOYSA-N 379.276 4.351 0 40 GIAB OC1=Nc2nc(N3CCOCC3)sc2[C@H](c2ccc(Cl)cc2Cl)C1 36359881 VFOWOEPXTUSTBX-NSHDSACASA-N 384.288 4.410 0 40 GIAB COc1ccccc1[C@@H](CNc1nc(-c2ccncc2)nc2ccccc12)N(C)C 40040259 NKVBLRKGHXNGRN-OAQYLSRUSA-N 399.498 4.415 0 40 GIAB CCOc1cc(CN[C@H](C)c2nnc3n2CCC3)ccc1OCc1ccccc1 40088635 VWNSRSBNOLTVMI-QGZVFWFLSA-N 392.503 4.053 0 40 GIAB CN(C)C(=S)c1ccc(-c2ccc(I)cc2Cl)o1 40542490 DEHUSFVAFUJXLV-UHFFFAOYSA-N 391.661 4.442 0 40 GIAB O=C(CSc1ccc(Cl)cc1)NCC1(c2ccccc2)CCOCC1 41407699 URNMNKYDAXYPJS-UHFFFAOYSA-N 375.921 4.297 0 40 GIAB COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)C1 45887572 PFGWWSZGESVRNI-ZDUSSCGKSA-N 398.846 4.291 0 40 GIAB CCCc1ccc([C@@H](NC(=O)[C@H](C)NC(=O)c2ccoc2)c2cccs2)cc1 48270686 TXAOTVQEFINKMP-MGPUTAFESA-N 396.512 4.318 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCn2cccc2[C@@H]1c1ccccc1 48340382 ALXNVSBRIXZJBB-IBGZPJMESA-N 380.831 4.116 0 40 GIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C1CCCC1)C3 57151561 UJRXBGWBSOYUPY-UHFFFAOYSA-N 399.487 4.000 0 40 GIAB Cc1cc(C(=O)CCC(=O)Nc2ccnn2CCc2ccccc2)c(C)s1 58162975 IHASZGNELADWIV-UHFFFAOYSA-N 381.501 4.406 0 40 GIAB CCNC(=O)c1cccc(C)c1OC(=O)c1sc(-c2ccc(C)o2)nc1C 58247984 JUURLHZXGOSXSQ-UHFFFAOYSA-N 384.457 4.297 0 40 GIAB Cn1c([C@H](NC(=O)c2ccc(F)cc2F)c2ccccc2)nc2ccccc21 58365508 SDABMNHXHNLZGN-HXUWFJFHSA-N 377.394 4.371 0 40 GIAB COc1ccc([C@@H](NCC(=O)NCc2ccc(C)cc2)c2ccc(F)cc2)cc1 60089182 DBSMXVNMZZPBCK-DEOSSOPVSA-N 392.474 4.138 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N[C@H](C)COc3ccccc3C)cc2)n1 61192743 YZSLWQRUAIYQDN-GOSISDBHSA-N 377.488 4.054 0 40 GIAB Cc1nc(-c2ncccn2)sc1C(=O)O[C@H](c1ccccc1)c1ccncc1 65512814 YAUFISAXTWWIMP-QGZVFWFLSA-N 388.452 4.250 0 40 GIAB in-vitro Cc1cc(Br)c(O)c(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)c1 65564226 NYRDKZLNKMWJHV-SUMWQHHRSA-N 390.277 4.065 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CO)sc2nc(C(F)(F)F)ccc12 66049336 VDIKARMSBHWFEV-UHFFFAOYSA-N 380.391 4.046 0 40 GIAB Cc1cccc(N2CCN(CC(=O)c3ccc(Br)cc3)CC2)c1C 67206272 LVGRMFBAYQYZRF-UHFFFAOYSA-N 387.321 4.071 0 40 GIAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(OC)cc2)cc1Cl 71116128 RJWOLTSJRQXCLC-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB COc1ccccc1CNc1ncc(-c2ccncc2)c(-c2c(C)noc2C)n1 72342860 WJAWPCFRFWCTGU-UHFFFAOYSA-N 387.443 4.431 0 40 GIAB Cc1ccccc1-c1cncc(C2CCN(CC(=O)NC3CCCCC3)CC2)n1 72359410 PMWQBNINKJBHTP-UHFFFAOYSA-N 392.547 4.080 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3OC)sc2c1 72414478 PWODCSSVVAZOOP-UHFFFAOYSA-N 398.893 4.158 0 40 GIAB CN(C(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1)c1ccccc1 77099927 ANOVXEFGQFRICO-UHFFFAOYSA-N 386.499 4.212 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3Br)s2)cc1 95116332 ZVDUYHQEPAFKCQ-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB CCCCN(CC)C(=O)[C@H]1c2c(ncn2C(C)C)CCN1Cc1ccccc1 96037527 WFZTVSDHTJHCQR-JOCHJYFZSA-N 382.552 4.212 0 40 GIAB COC1CCN(c2ccc(NC(=O)c3cc(-c4cccs4)n[nH]3)cc2)CC1 96104507 FDQPJXXAZDZLIS-UHFFFAOYSA-N 382.489 4.006 0 40 GIAB COc1ccc(-c2noc(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1F 98210985 ASOIPSFCJKWJAH-UHFFFAOYSA-N 391.443 4.074 0 40 GIAB Cc1ccc2s/c(=N/C(=O)c3ccc(Br)s3)n(C)c2c1C 100878905 IVWSFRBMSMDSAI-BMRADRMJSA-N 381.320 4.422 0 40 GIAB O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(C(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100986850 WAGZRJUINRGTPW-RNLQGSBTSA-N 380.532 4.019 0 40 GIAB CC(C)Sc1ccc(CC(=O)NC[C@@H]2CCCN(c3nccs3)C2)cc1 206831798 NXGDUHYUOGYNHD-KRWDZBQOSA-N 389.590 4.219 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 222934365 OOPDBAOBOLCHSG-CQSZACIVSA-N 393.314 4.089 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224311999 YICIEOMGIJHVNT-SFHVURJKSA-N 396.597 4.179 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224742903 IOLOMQJLAQJGSZ-LJQANCHMSA-N 396.597 4.182 0 40 GIAB COCCNC(=O)c1cc(N)ccc1Nc1ccccc1Oc1ccccc1 225495269 RPBCCZIWLYDRMZ-UHFFFAOYSA-N 377.444 4.181 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225745610 QPYXOVSXXNBEMP-JOCHJYFZSA-N 380.532 4.199 0 40 GIAB CC[C@H](NC(=O)COc1ccc2c(c1)CCCC2)c1ccc(OC)c(OC)c1 225875107 IDFCMXVDQOHZCH-FQEVSTJZSA-N 383.488 4.229 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2cc(F)ccc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257311428 UJKNQCMJBZVGAY-UFXVLNHOSA-N 381.463 4.142 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)c1 408543046 CERPHPGXINWUMY-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(Cl)cc3)nn12 408571410 ASXJVHHPVVYQQQ-DHZHZOJOSA-N 395.875 4.467 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 408584391 PGIXUUDAIIHCOI-UHFFFAOYSA-N 388.533 4.052 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C)cc3C)C(=O)[C@H]2C1 408685045 PZNBXIXKWIBDMB-HKUYNNGSSA-N 388.467 4.401 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)c1 409324890 VZPBYQRWTIKRIS-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 568007119 TWDCBALEFQZEEK-MRXNPFEDSA-N 392.242 4.292 0 40 GIAB CC(C)(C)c1cc(NC(=O)c2occ3c2CCOC3)n(Cc2ccccc2)n1 585081672 FZUUTQVOJXPVNL-UHFFFAOYSA-N 379.460 4.147 0 40 GIAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)[C@@H]2CCc3ccoc3C2)cc1 585091748 IKYBPVKGPXDPFW-OAQYLSRUSA-N 389.451 4.312 0 40 GIAB COC[C@@H](C)Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C 608100806 WDMSPLXRDZNSOQ-SNVBAGLBSA-N 380.922 4.442 0 40 GIAB Fc1ccc(N(Cc2nnc([C@H]3CCCOC3)o2)Cc2ccccc2F)cc1 644253403 OOJVNCQSYIUHRQ-INIZCTEOSA-N 385.414 4.449 0 40 GIAB O=C(O)C1CCC(C(=O)N2CCC[C@@H](c3cccc(C(F)(F)F)c3)C2)CC1 668299390 CPFVNNSXPAMWQO-ZBCRRDGASA-N 383.410 4.302 0 40 GIAB Cn1ncc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)c1Cc1ccccc1 1530905898 NBZUKVAHUKRYJM-IBGZPJMESA-N 393.462 4.182 0 40 GIAB COc1cccc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)c1 1026458 PEBFKJXFXZYLMB-UHFFFAOYSA-N 376.441 4.201 0 40 GIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)N1CCCCC1 1066643 XTCVJBZMULPSKO-UHFFFAOYSA-N 384.345 4.476 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2cccc(Cl)c2)NC(=S)N1 1248957 BIWDUDUTMNODFO-SFHVURJKSA-N 385.920 4.388 0 40 GIAB O=C1C[C@H](Sc2ncc(C(F)(F)F)cc2Cl)C(=O)N1c1ccccc1 1397387 ZKKLJQVGBDRBND-LBPRGKRZSA-N 386.782 4.178 0 40 GIAB Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCCCC2)cc1 1402542 ZGTAJRXCMOHMGE-UHFFFAOYSA-N 393.512 4.275 0 40 GIAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3)c(C)c2oc1=O 2092751 LNMATEYYESWJHY-UHFFFAOYSA-N 380.440 4.485 0 40 GIAB biogenic O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(OC(F)F)cc1 3602627 LNKIDBPGSODYSX-UHFFFAOYSA-N 377.372 4.069 0 40 GIAB CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 4057079 FKYRWQIDJPQRDF-UHFFFAOYSA-N 388.905 4.067 0 40 GIAB Cc1nnc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)s1 4215412 DNARZOJAFASCQT-UHFFFAOYSA-N 399.526 4.249 0 40 GIAB COc1ccc(CNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1 4354786 GFOHQGZFLXVVHY-UHFFFAOYSA-N 379.851 4.398 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 4560720 NIYWICTZSXDCLC-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1ccco1 4703786 TXHGHHVEKVNVOV-UHFFFAOYSA-N 383.787 4.188 0 40 GIAB O=C(CNCc1ccco1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 4750015 XWNHCSFUEVBZTP-UHFFFAOYSA-N 396.299 4.362 0 40 GIAB CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)cc1)=C(Cl)Cl 5474609 KFHYNJKKBNSJQN-UHFFFAOYSA-N 382.180 4.295 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)CCC2 5655422 ZEZWNTRUTRYCQC-UHFFFAOYSA-N 394.254 4.043 0 40 GIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC1CCCCCC1 5937946 DVVIPVOVIQYINZ-UHFFFAOYSA-N 387.530 4.026 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)O)[nH]1 6129898 BJVRHIOABJBIMW-YVLHZVERSA-N 385.420 4.049 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6383298 URRUXTNZXNEGEE-GJZGRUSLSA-N 390.480 4.030 0 40 GIAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)n2n1 6589819 ITUSMYAXRSMCFU-UHFFFAOYSA-N 393.472 4.040 0 40 GIAB Cc1ccc(-c2noc(CN(C(=O)COc3cc(C)ccc3C)C(C)C)n2)cc1 6736991 HPYMFJKVBVAMGK-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB COc1ccccc1-c1noc(-c2ccccc2C(=O)NC2CCCCC2)n1 6786061 SSQVAVABNKLDLC-UHFFFAOYSA-N 377.444 4.475 0 40 GIAB Cc1occc1-c1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)n1C 7436725 POBPUCGKOOHPPV-UHFFFAOYSA-N 387.852 4.379 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)c1ccc2c(c1)OCCO2 7763573 NEBZOHMCKWGJBC-UHFFFAOYSA-N 399.497 4.088 0 40 GIAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC[C@H]1CCCO1 8133159 OYHIRNWZCNVTPH-DZGCQCFKSA-N 399.541 4.134 0 40 GIAB Cn1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c2ccccc21 8138317 IGYAKAMAJQMJEF-UHFFFAOYSA-N 385.471 4.416 0 40 GIAB O=c1c(-c2ccccc2)nnc2sc(-c3ccc(Cl)cc3Cl)nn12 8393680 QLYFKPCUJSCBQX-UHFFFAOYSA-N 375.240 4.187 0 40 GIAB COCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 8469100 VRQXMKHXEIVJMI-UHFFFAOYSA-N 384.701 4.418 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c(C)c1 8726748 HLOUCJAKJCGVHE-UHFFFAOYSA-N 399.564 4.259 0 40 GIAB COc1ccc(-c2nn(Cc3cccc(F)c3)c(=O)c3nc(C)sc23)cc1 8955408 YTCKPASZTYBOJW-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB COC(=O)c1c(NS(=O)(=O)Cc2ccc(Cl)cc2)sc2c1CCCC2 9694960 RNDNTSPXMDVGDU-UHFFFAOYSA-N 399.921 4.009 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3ccccn3)[C@@H]2c2cccs2)cc1 10431039 RLXKSJAKBIBNKL-OXQOHEQNSA-N 377.469 4.184 0 40 GIAB CSc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 12039096 QCMPKQPHUGTVKJ-UHFFFAOYSA-N 386.561 4.460 0 40 GIAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccccc2F)CC1 12589235 SQJGQDNVDQTFHM-UHFFFAOYSA-N 385.439 4.051 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 12747843 STRPAEFIKFSMAJ-UHFFFAOYSA-N 391.383 4.139 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1nn(-c2ccccc2)c2c1CCC2 12763956 FCVUMKHZVMDLRI-UHFFFAOYSA-N 382.261 4.376 0 40 GIAB CSc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 12908266 RHYOWZCZZLQKHK-UHFFFAOYSA-N 385.514 4.107 0 40 GIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Cl)c1 13127085 LGWWGJBLIPVTTH-HXUWFJFHSA-N 397.862 4.017 0 40 GIAB CCc1ccc(CN(C)Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)cc1 14229578 CVQXVHAZZOFNSX-UHFFFAOYSA-N 382.533 4.279 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 15614250 KSXGTHTVTWCBSJ-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB O=C(OCc1cc(=O)n2c(-c3ccccc3)csc2n1)c1ccc(Cl)cc1 15734233 RXDKDDYJIMDGNU-UHFFFAOYSA-N 396.855 4.433 0 40 GIAB CC(=O)c1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 16281850 TYXDUGZNQQECAE-UHFFFAOYSA-N 387.936 4.370 0 40 GIAB COc1cc(C(=O)N2CCCC2)cc(Br)c1OCc1ccccc1 17356186 ROUWVODZUAQYEW-UHFFFAOYSA-N 390.277 4.273 0 40 GIAB c1ccc(COc2ccccc2CN(Cc2ccccn2)C[C@@H]2CCCO2)nc1 19348716 BXEPGMRIABJDJJ-QHCPKHFHSA-N 389.499 4.237 0 40 GIAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(C[C@H]2CC=CCC2)C1)c1ccccn1 19400318 SLQWNPMMVOQJQU-NSHGMRRFSA-N 396.560 4.078 0 40 GIAB COc1ccccc1CCNc1cc([C@H](C)Cn2nc(C)c(C)c2C)nc(C)n1 19717910 VEZTYVWQIGMBSD-OAHLLOKOSA-N 393.535 4.374 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)c(O)cc1Cl)NCC2 19848329 MIOCKRHUPUDHKN-FQEVSTJZSA-N 377.868 4.087 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 19933975 FIYKJCONABDLND-QGZVFWFLSA-N 377.488 4.388 0 40 GIAB COc1ccccc1N1C[C@@H](C(=O)N[C@H](C)c2cccc3ccccc23)CC1=O 22459326 SXQOZUXXIYFPIB-AEFFLSMTSA-N 388.467 4.079 0 40 GIAB Cc1nc(NC(=O)Cc2cccc(F)c2)sc1Cc1ccc2c(c1)OCO2 22880122 AOCPZXCKVRJMTN-UHFFFAOYSA-N 384.432 4.091 0 40 GIAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143028 OVLVFCFXEIFWAU-CQSZACIVSA-N 382.851 4.245 0 40 GIAB O=C(CCOc1ccc(F)cc1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24565724 CKVXKUNSOICCKL-OAQYLSRUSA-N 393.462 4.033 0 40 GIAB Cc1cccc(N2CCN(CCCCNC(=O)C[C@@H](C)c3ccccc3)CC2)c1 32068376 JCNOXVZWWTYVHV-JOCHJYFZSA-N 393.575 4.207 0 40 GIAB Cc1ccc([C@@H](NC(=O)CN2CCn3cccc3[C@@H]2C)c2cccs2)cc1 36390425 YJRALADSPVUEEG-HTAPYJJXSA-N 379.529 4.140 0 40 GIAB Cc1cc(C)n(-c2cc(SCC(=O)Nc3ccc(C(C)C)cc3)ncn2)n1 49404076 SXTCFHFTWHNROR-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S 52817518 LDAAZIRQLJKJPV-UHFFFAOYSA-N 388.880 4.217 0 40 GIAB C[C@H]1CCCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)C1 54363496 OFGZNMHISNWKLD-QMMMGPOBSA-N 387.126 4.177 0 40 GIAB COc1ccc(Cc2noc(C3(c4cccc(Cl)c4)CCOCC3)n2)cc1 70003899 BRQVESCYNSQSCA-UHFFFAOYSA-N 384.863 4.419 0 40 GIAB CC(=O)c1cn(CC(=O)Nc2nc(-c3cccnc3)cs2)c2ccccc12 71284995 GVWVXMPCWKKRAC-UHFFFAOYSA-N 376.441 4.001 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cnc(N3CCCC3)cc2C)cc1 72218898 XIWCRGNPYVODRT-OAQYLSRUSA-N 399.560 4.215 0 40 GIAB CC(C)n1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc2c1=O 72325070 IESPLIXUFZROEP-UHFFFAOYSA-N 385.467 4.262 0 40 GIAB biogenic Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(Cc4ccncc4C)C3)cc2n1 72397145 WKOGRIRKJPVJOI-MRXNPFEDSA-N 389.425 4.140 0 40 GIAB CC(=O)Nc1ccc(NC(=O)N(CC(C)C)C[C@@H](O)c2ccc(F)cc2)cc1 79015115 BTNXUIFMUNEVCT-HXUWFJFHSA-N 387.455 4.008 0 40 GIAB C[C@@H](Cc1c(F)cccc1F)NC(=O)c1cc2c(nc3sccn32)s1 84640651 ZNRLHFKMBRSEAC-VIFPVBQESA-N 377.441 4.250 0 40 GIAB CC(C)CCC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)[nH]2)CC1 89821120 DIHKLHCMVMWEGI-UHFFFAOYSA-N 377.488 4.042 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3cnc(N(C)C)nc3)cn2CC2CC2)c(F)c1 96037645 JKIIQKABPWHDDG-UHFFFAOYSA-N 393.466 4.121 0 40 GIAB O=S(=O)(Cc1noc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 96124210 CLGKAYRJIACSFW-UHFFFAOYSA-N 390.770 4.442 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 100426269 RXZJNKUNBKUYHR-SFTDATJTSA-N 395.478 4.482 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccnc2)C[C@@H](c2ccc(Cl)cc2)C1 102570255 MOCBTBLZDRCFST-AUUYWEPGSA-N 377.835 4.392 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219296568 NQDZUEXFSVMTBD-ZDUSSCGKSA-N 385.851 4.036 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219581724 ZBHWURFJKNDOBT-MSOLQXFVSA-N 387.451 4.410 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 219687727 MWEAXRZMYPUYRY-HUUCEWRRSA-N 392.293 4.109 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 222396568 IUHTUCVPLXPUNR-CQSZACIVSA-N 393.314 4.008 0 40 GIAB Cc1cnc(NC(=S)NCC2(c3ccccc3)CCOCC2)c(Cl)c1 224010874 YYDWSXMQLJZSJK-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)[nH]c1C 224556231 HNGZBICSOCSYRY-UXHICEINSA-N 378.501 4.212 0 40 GIAB CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 224901792 MDIXDRBIZODNKT-UHFFFAOYSA-N 387.288 4.167 0 40 GIAB COc1cccc(O[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c1 225163351 WYQXNMIAIVIFCR-CYBMUJFWSA-N 386.473 4.059 0 40 GIAB O=C(Cc1ccc(Br)cc1)NCc1ccnc(-c2cccs2)c1 225651292 RLOBADVSXMUXID-UHFFFAOYSA-N 387.302 4.432 0 40 GIAB O=C(CCc1nc(-c2cccnc2)no1)Nc1ccccc1Oc1ccccc1 225835221 YMKSLNPHRKJJMI-UHFFFAOYSA-N 386.411 4.495 0 40 GIAB NC(=O)c1cc(Br)c2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1 226344892 YXNAHHOSOZTMEF-UHFFFAOYSA-N 385.048 4.398 0 40 GIAB Cn1nc(-c2cccnc2)cc1CNC(=O)NC(c1ccccc1)c1ccccc1 253473477 VHSOSETYZOPNTD-UHFFFAOYSA-N 397.482 4.071 0 40 GIAB CN1CCCCC[C@@H]2N(C(=O)Cc3cccnc3)[C@H](c3ccccc3)C[C@@]21C 257296100 RBFYGCSMQFBFOJ-FIXSFTCYSA-N 377.532 4.231 0 40 GIAB O=C(NCCc1ccc(-c2ccoc2)s1)C(=O)Nc1ccc(F)c(Cl)c1 390831864 VOTPUDLWWKGBDM-UHFFFAOYSA-N 392.839 4.098 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)c1 409328022 YEXACNBJMMLDTE-LICLKQGHSA-N 384.432 4.118 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 409407803 ABKKINHBPBOBJH-CQSZACIVSA-N 394.924 4.368 0 40 GIAB COc1ccc(Nc2nc(C(=O)N3CCc4cccc(F)c4C3)cs2)cc1 504686923 LRPSPRBJHBEVFY-UHFFFAOYSA-N 383.448 4.233 0 40 GIAB O[C@@H]1[C@@H](NCCc2ccc(Cl)cc2)CCC[C@H]1Oc1cccc(Cl)c1 585289586 KLEKRGXBMQBTQH-XUVXKRRUSA-N 380.315 4.487 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3ncnc4ccc(C(C)C)cc34)CC2)s1 647858530 XNMWCTDTWBGIMX-UHFFFAOYSA-N 380.517 4.086 0 40 GIAB CCC(=O)N1CC[C@H]2CC(=O)Nc3cc(-c4ccccc4)ccc3OCC[C@H]2C1 1534646102 BVJHWIGZUZVBIE-PMACEKPBSA-N 392.499 4.339 0 40 GIAB O=C(NC[C@H](O)CCc1ccccc1)N[C@@H]1CC[C@@H](c2ccc(Cl)cc2)C1 1682006604 NKLVGWWDRNQIAH-HMXCVIKNSA-N 386.923 4.269 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCC(F)(F)[C@@]2(CCN(c3cccnc3)C2)C1 2055747544 FUPXIESQVSNXQC-LJQANCHMSA-N 391.849 4.113 0 40 GIAB Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1cccc(Cl)c1 930699 JTRNOGWXMQLWLH-UHFFFAOYSA-N 383.879 4.391 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1c1nccs1 1019986 OJFPGCJLNNSXGO-INIZCTEOSA-N 378.384 4.138 0 40 GIAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 2062860 RWWIYNXLQKISGB-UHFFFAOYSA-N 380.227 4.138 0 40 GIAB Clc1ccc(-c2nnc3c4cnn(-c5ccc(Cl)cc5)c4ncn23)cc1 2197488 MXZNBKYBDFABHA-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)O 2448725 JFJPFMXCPNYNFB-FQEVSTJZSA-N 376.412 4.296 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1c(F)cccc1F 2626009 SKWFWEUBSULYNL-UHFFFAOYSA-N 378.429 4.291 0 40 GIAB O=C1NC(=O)c2c(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cccc21 2659747 LVIFWAZDDIJLIZ-UHFFFAOYSA-N 391.235 4.344 0 40 GIAB O=c1[nH]c(Nc2ccc(C(F)(F)F)cc2)nnc1Cc1ccccc1Cl 2718993 SMTXBTZJMGXEML-UHFFFAOYSA-N 380.757 4.172 0 40 GIAB COc1ccccc1NC(=O)COC(=O)CN(c1ccccc1)c1ccccc1 3338179 SYLOWNLLGCCNBZ-UHFFFAOYSA-N 390.439 4.015 0 40 GIAB c1ccc(-n2ncc3c(SCc4nnc(-c5cccs5)o4)ncnc32)cc1 3536072 GHABYKBMXLZJNO-UHFFFAOYSA-N 392.469 4.219 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1 4367888 SNJMDGOLFATTGF-UHFFFAOYSA-N 385.419 4.053 0 40 GIAB CC(C)CCOC(=O)CC(CC(=O)OCCC(C)C)C(=O)OCCC(C)C 4403559 DOBFTVAUMSOXKO-UHFFFAOYSA-N 386.529 4.151 0 40 GIAB COc1cc(C(=O)OCC(=O)c2ccccc2)ccc1OCc1ccccc1 4549738 IKBWLPDYBZJYBO-UHFFFAOYSA-N 376.408 4.314 0 40 GIAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccncc1 4697586 IBXQASRNSVVFOE-SSGKUCQKSA-N 380.447 4.325 0 40 GIAB COc1cccc(C(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)c1 4747379 SRWFMVMBKVBBHV-UHFFFAOYSA-N 378.424 4.251 0 40 GIAB COC(=O)c1cccc(NC(=O)c2sc3nc4ccccc4cc3c2N)c1 4929863 PPGMRVNOBQWIGS-UHFFFAOYSA-N 377.425 4.071 0 40 GIAB Cc1cc2oc(=O)cc(CSc3nnc(-c4ccoc4C)n3C)c2cc1C 4947883 FGWVOIMUCZYVCJ-UHFFFAOYSA-N 381.457 4.399 0 40 GIAB Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2ccccc2O)n[nH]1 5519673 ZAITYHQXAVGEEC-UHFFFAOYSA-N 390.468 4.370 0 40 GIAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)c1ccc(Br)cc1 5863727 RUVXBJXZBHFCGH-JTQLQIEISA-N 392.278 4.201 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC[C@H]2CCCO2)cc1 6510587 OXEVTCGUFJXDCH-QGZVFWFLSA-N 381.350 4.395 0 40 GIAB CCn1c(/C=C/c2ccc(O)cc2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21 7503068 MPPMMLDFNZPPQB-BJMVGYQFSA-N 396.390 4.226 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc1 7982556 ONWGBTSLOZOWAJ-GOSISDBHSA-N 393.483 4.030 0 40 GIAB CCOc1cc2c(cc1CN[C@H](C)c1ccc(-n3ccnc3)cc1)O[C@@H](C)C2 7984347 ITQOEDQDJZSWPF-DLBZAZTESA-N 377.488 4.445 0 40 GIAB CC(C)Cc1ccc([C@@H](C)NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 8031705 MXTPAHYXNNPAFW-GOSISDBHSA-N 378.516 4.432 0 40 GIAB CCNC(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1 8040306 HWULJXMKMKHDEB-UHFFFAOYSA-N 396.878 4.145 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 8328721 YVMWOJWCYSBAFJ-SFHVURJKSA-N 396.468 4.170 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 8366772 HIGHJFANXVOSFL-UHFFFAOYSA-N 399.903 4.394 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)N[C@H](C)CCc1ccccc1 8428063 BUGHXVLCCPPNSW-CABCVRRESA-N 399.491 4.494 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1cccc(NC(=O)CCCC(=O)O)c1 8434570 QWPPOADTMLWLBY-UHFFFAOYSA-N 382.460 4.257 0 40 GIAB CC[C@@H](NC(=O)CSc1nc(-c2ccc(OC)cc2)n[nH]1)c1ccc(C)cc1 8481665 PKYHVCGEXKMIBA-GOSISDBHSA-N 396.516 4.148 0 40 GIAB O=C1C[C@H](c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3cccc(Cl)c3)cc21 8608680 SRYMNPLJCILBCU-CQSZACIVSA-N 392.842 4.193 0 40 GIAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)c1ccccc1 8641765 OARJIHFOGAMANG-GFCCVEGCSA-N 384.526 4.237 0 40 GIAB CC(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)c1 8867313 YANMIQDFBGCTFK-KRWDZBQOSA-N 379.441 4.291 0 40 GIAB O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCCO3)n1-c1ccccc1 8880302 SXLGZKYLPAJUKH-ACCUITESSA-N 382.419 4.327 0 40 GIAB O=C(OCc1cccc(F)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9181850 LOOGHLQKXCXGJL-INIZCTEOSA-N 375.827 4.075 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)COc1cc(C)ccc1C 9218667 IZLPVIMZDCPLJH-UHFFFAOYSA-N 399.487 4.170 0 40 GIAB COc1ccc(-c2noc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)n2)cc1 9318572 JHKCNVYLRLQVLT-CQSZACIVSA-N 383.835 4.228 0 40 GIAB Cc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 9708937 SJBKIASIKOBFGH-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1OC 10311753 HRPGWXNHPGVTAV-UHFFFAOYSA-N 386.864 4.114 0 40 GIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCC1(c2ccccc2)CCC1 10323009 ZXPYUDNFQMVKSJ-UHFFFAOYSA-N 387.405 4.293 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2)CC1 12522397 IHABJEOAAZOHCF-UHFFFAOYSA-N 391.515 4.086 0 40 GIAB CN(CC(=O)N(Cc1ccccc1)c1ccccc1)Cc1ccc2c(c1)OCO2 12761902 MVFWNYDRKKGQRY-UHFFFAOYSA-N 388.467 4.081 0 40 GIAB CC(C)c1ccc([C@H](N[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 12903249 DQISDSMCHSLFEH-QVKFZJNVSA-N 394.519 4.294 0 40 GIAB CC[C@@H](c1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1 13566793 CPYBROOTXIGWEB-HNNXBMFYSA-N 380.473 4.412 0 40 GIAB O=c1oc2c3c(ccc2cc1-c1cccs1)OCN(Cc1ccncc1)C3 13692886 KPVCXFLCPBNIMP-UHFFFAOYSA-N 376.437 4.269 0 40 GIAB COc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 14006271 HRDCCMANGUJSJZ-MRXNPFEDSA-N 396.487 4.164 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccco3)cc12 14084215 VLJUTSMJJKPHBO-UHFFFAOYSA-N 383.448 4.159 0 40 GIAB COc1ccc2c(COC(=O)c3sccc3-n3cccc3)cc(=O)oc2c1 14173172 CQLFUYTVEUGEEZ-UHFFFAOYSA-N 381.409 4.011 0 40 GIAB O=C(OCc1coc(-c2ccccc2)n1)C(O)(c1ccccc1)c1ccccc1 14806363 FTDIIWCSLHAVSC-UHFFFAOYSA-N 385.419 4.321 0 40 GIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(Cl)nc1 16011347 BPFRQFBKGIPVOB-UHFFFAOYSA-N 391.258 4.489 0 40 GIAB CCOc1ccc([C@H]2CCCN2C(=O)c2cncc(Br)c2)cc1 16141456 GSRCWZMJJNOPNZ-QGZVFWFLSA-N 375.266 4.220 0 40 GIAB Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1)SC(N)=N2 16958341 JQSQKJKBVGSOGK-MRXNPFEDSA-N 382.876 4.316 0 40 GIAB O=C(CCc1ccc(-c2ccccc2F)o1)Nc1ccc(N2CCOCC2)cc1 16959898 JVDFXNWVCFOUSX-UHFFFAOYSA-N 394.446 4.494 0 40 GIAB O=C1C[C@]2(Cl)CN3c4ccccc4C(=O)C[C@@]3(Cl)CN2c2ccccc21 17063627 ZINWVQKEVWANBS-BGYRXZFFSA-N 387.266 4.056 0 40 GIAB CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)cc1Cl)CN2 18189527 CPDQUPLLEBTHKX-UHFFFAOYSA-N 380.235 4.085 0 40 GIAB CC(C)[C@@H](NCc1ccccc1F)c1cc(O)n2nc(-c3ccccn3)cc2n1 19445476 BHASUMGVRMSLDF-JOCHJYFZSA-N 391.450 4.123 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(OC)c3)CC[C@H]21 19499198 YWWYXCKKNBCJQH-DNVJHFABSA-N 396.506 4.061 0 40 GIAB CCN(C(=O)Cc1ccccc1F)[C@H]1CCO[C@@H](c2ccc(CN(C)C)cc2)C1 19711797 SNARTDYXLFVNEC-JTHBVZDNSA-N 398.522 4.199 0 40 GIAB COC(=O)c1ccc(-c2ccc(CNCCc3ccc(OC)c(OC)c3)o2)cc1 22076816 UPUCDBICUHZFDA-UHFFFAOYSA-N 395.455 4.083 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1 23120515 IEDAWLBNSRZPBQ-UHFFFAOYSA-N 377.448 4.100 0 40 GIAB COc1ccc(-c2csc3c(=O)n(Cc4ccccc4)cnc23)cc1OC 23126655 SGRKCRYEJJJUOS-UHFFFAOYSA-N 378.453 4.191 0 40 GIAB O=C(NCc1cccs1)c1csc(Nc2ccc(OC(F)F)cc2)n1 23136857 OOIAUKKYPVGULQ-UHFFFAOYSA-N 381.429 4.480 0 40 GIAB C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2cnn(Cc3ccccc3)c2)C2CC2)o1 27276715 GJQVIPNUCQVKRZ-HRAATJIYSA-N 375.472 4.453 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCCc1csc(-c2ccc(C)cc2)n1 27992224 VRERQOVTNOTVOW-MRXNPFEDSA-N 396.512 4.253 0 40 GIAB O=S(=O)(NCc1cccc(COCc2ccco2)c1)c1ccccc1Cl 30429363 JHIWSVHTOAHPCC-UHFFFAOYSA-N 391.876 4.128 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2ccccc2CN2CCCC2)c1 30555908 FNWQOADHBWHYTK-UHFFFAOYSA-N 380.532 4.409 0 40 GIAB CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 30881557 PZFREAYIEWBBRP-FKBYEOEOSA-N 382.548 4.284 0 40 GIAB biogenic,in-vitro COc1cc(NC(=O)c2cc(-n3cccc3)ccc2Cl)cc(OC)c1OC 32090815 PKPIDROENJRZCG-UHFFFAOYSA-N 386.835 4.409 0 40 GIAB C[C@@H](OC[C@@H](O)CN1CCC(c2ccc(O)cc2)CC1)c1ccc(Cl)cc1 32895620 NWZKWPVUZHVZCA-ZHRRBRCNSA-N 389.923 4.364 0 40 GIAB C[C@@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3ccc(F)cc3)n2)C1 33325249 IYCIYCMGZHZAJA-OAHLLOKOSA-N 395.434 4.180 0 40 GIAB CCN(CC)C(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 36395673 DSXDDZVSXKKPIZ-UHFFFAOYSA-N 388.393 4.435 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1OC 38772148 WVGREZCBBUQOBS-GOSISDBHSA-N 396.531 4.427 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)s1 39976622 UFLJVXOOOBJXLY-UHFFFAOYSA-N 378.500 4.171 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCCO[C@@H](C)c1ccccc1 40025749 VUFRYSZRCLLYAC-FDDCHVKYSA-N 392.499 4.235 0 40 GIAB O=C(CCNC(=O)c1ccccc1)Nc1cccc(COc2cccc(F)c2)c1 40089021 SOYHCENZMMWSQB-UHFFFAOYSA-N 392.430 4.163 0 40 GIAB c1ccc(-c2cn3nc(NCc4ccc(Cn5ccnc5)cc4)sc3n2)cc1 40119615 AKQCVAHQIOMKBE-UHFFFAOYSA-N 386.484 4.315 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1Cl 44883548 XIHFDXDLEIBSJD-QGZVFWFLSA-N 379.815 4.452 0 40 GIAB CSc1ccc(-c2noc(CN3CCN(c4cc(C)ccc4C)CC3)n2)cc1 57427647 FTGUYCSFHRHFOA-UHFFFAOYSA-N 394.544 4.398 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 58157503 WPASUPUZHJUBHZ-MRXNPFEDSA-N 391.437 4.163 0 40 GIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2c(C)noc2C)cc1 61717631 IJVQIRSQTHMXRN-ZDUSSCGKSA-N 398.440 4.201 0 40 GIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1 67090542 YKFHTLIRNFRKLM-UHFFFAOYSA-N 395.761 4.154 0 40 GIAB C[C@@H](COCC(F)(F)F)NC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 67710736 WWHHQZOHOQLTGJ-WCQYABFASA-N 387.427 4.110 0 40 GIAB O=C(NC1(c2nc(-c3cccs3)no2)CCCCC1)[C@@H]1COc2ccccc21 89857820 OSOYXUOYHGBHRH-OAHLLOKOSA-N 395.484 4.250 0 40 GIAB Cn1nc(CNC(=O)c2cc(Br)ccc2Cl)cc1-c1ccco1 90607011 OWUKSYRGCHMVEF-UHFFFAOYSA-N 394.656 4.026 0 40 GIAB O=C(COc1ccc(Cl)cc1)NC[C@H]1CCN(c2ccc(Cl)cc2)C1 95377691 RLELAGPRRIHMDK-CQSZACIVSA-N 379.287 4.015 0 40 GIAB CN(C1CCN(Cc2ccccc2)CC1)[C@H]1CCN(c2ccccc2Cl)C1=O 95457111 KBYKVZKBTULHBK-QFIPXVFZSA-N 397.950 4.042 0 40 GIAB CCCCSc1nnc2[nH]c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 101104993 LHWJHZZJRFEIAW-UHFFFAOYSA-N 380.517 4.345 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)C12CCCCC2 101716128 UJTRLZADDMBHFV-DBXWQHBBSA-N 398.547 4.023 0 40 GIAB COc1ccc(CCCNC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1OC 219028682 ZTNDAKKCBAAQPV-KRWDZBQOSA-N 393.483 4.373 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 222457239 SIDCEFJFIMLYGX-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 222730112 YJBCOJAVLRKLMT-QZTJIDSGSA-N 386.883 4.267 0 40 GIAB CC[C@@H](NC(=O)COc1cccc2c1CCCC2)c1ccc(OC)c(OC)c1 223192895 HFVVFGGQLXANGT-LJQANCHMSA-N 383.488 4.229 0 40 GIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1C(C)C 223305500 KRIVJEHMIOMHNS-YYWHXJBOSA-N 398.576 4.232 0 40 GIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223818097 ZNDKTTGJZSWAQT-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223846300 LCSQXRLRISNQIS-WOJBJXKFSA-N 378.501 4.347 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 224591784 NNQBZMJSEKDTDV-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CC 225488105 WYEXGSMGWVNYQQ-OAQYLSRUSA-N 384.495 4.092 0 40 GIAB Cc1ccc2c(c1)c(=O)ccn2CC(=O)NC(c1ccccc1)c1ccccc1 225747502 QQBFRTSUUWWNHV-UHFFFAOYSA-N 382.463 4.216 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 239593160 DRYDJWFIHCJJNT-HNNXBMFYSA-N 388.895 4.044 0 40 GIAB O=C(Cc1cccc2ccccc12)NC[C@@](O)(c1ccoc1)c1cccs1 253473789 YKYOESGIQJDUFV-JOCHJYFZSA-N 377.465 4.089 0 40 GIAB CCCC[C@H](CC)CNC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260841698 BROKJXCUUYGIJY-ICSRJNTNSA-N 396.597 4.181 0 40 GIAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccco1 408627603 MGLDWXDVXFWTJZ-UHFFFAOYSA-N 393.424 4.223 0 40 GIAB CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1 409104459 ZVMCGHWDSXAYSL-UHFFFAOYSA-N 381.501 4.130 0 40 GIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccccc1Cl 409152105 DJJHYEDWGKDWGN-BBRMVZONSA-N 392.956 4.405 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3cn(C)nc3[C@@H]3CCOC3)ccc21 548665474 ZRBUPOQMNLTYDW-OAHLLOKOSA-N 388.471 4.304 0 40 GIAB CC(C)N(C)c1ccc(/C=C/c2cc(C(=O)O)c3cnn(C(C)C)c3n2)cn1 570649574 ZSCCDPCXVCVWGE-SOFGYWHQSA-N 379.464 4.120 0 40 GIAB O=C(Cc1cscn1)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1 585105571 FCFQRSCVYMZRSU-UHFFFAOYSA-N 385.316 4.310 0 40 GIAB CC(C)CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cc(OC(F)F)n(C)n1 628529390 RQLJREXYNLNOAL-UHFFFAOYSA-N 389.805 4.112 0 40 GIAB O=C1N/C(=C/c2ccc(Br)s2)C(=O)N1Cc1ccc(Cl)cc1 660714 ONRMYYBHMUHQQK-KPKJPENVSA-N 397.681 4.257 0 40 GIAB O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@H](c2cccs2)O1 710007 QKOUIVDGEKTHKD-RXVVDRJESA-N 381.453 4.299 0 40 GIAB O=C(CN1CCc2ccccc21)Nc1scc2c1c(=O)oc1ccccc12 1036636 HNMTYUJGIHLOLE-UHFFFAOYSA-N 376.437 4.009 0 40 GIAB CC[C@@H](C)C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1 1371472 COJQNKSZEKYBFH-SECBINFHSA-N 398.941 4.215 0 40 GIAB O=c1c2c(nc(-c3ccccc3)n1CCO)-c1ccccc1CC21CCCCC1 2255753 FMSYGWJJVLVWHD-UHFFFAOYSA-N 386.495 4.328 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccccc1F 2405584 INBKRINVGMIVOG-HXUWFJFHSA-N 395.430 4.292 0 40 GIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 3008119 KSLQWQYQHOUSTJ-UHFFFAOYSA-N 383.448 4.409 0 40 GIAB CCN(CC)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1N 3885466 PIYFJXVVZQBVGX-UHFFFAOYSA-N 388.320 4.223 0 40 GIAB COc1cccc(C(=O)Nc2nnc(Sc3ccc(N(C)C)cc3)s2)c1 4065345 JITUKUJHUSXYIK-UHFFFAOYSA-N 386.502 4.016 0 40 GIAB COc1ccc(OC)c2sc(NC(=O)CSc3ccc(F)cc3)nc12 4496796 HNKWDLDAYMUAHO-UHFFFAOYSA-N 378.450 4.183 0 40 GIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)[C@@H]1C 4767209 FMFJNFIDEHMIKY-FXPVBKGRSA-N 393.698 4.140 0 40 GIAB Cc1ccccc1CN1C(=O)[C@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 4784268 ZNGOOOQCCUEVTL-CJAUYULYSA-N 385.463 4.248 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1 4816478 PXLAAFISMXAJRG-NHCUHLMSSA-N 390.487 4.400 0 40 GIAB Cc1ccc2oc([C@]3(C)Cc4ccc(Br)cc4C(=O)O3)cc(=O)c2c1 5033464 FJULLCJCMZBXCB-FQEVSTJZSA-N 399.240 4.492 0 40 GIAB COCCCn1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C 5262052 RLQSFFAHIBGWSQ-UHFFFAOYSA-N 375.519 4.121 0 40 GIAB O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1cnc2ccccc21 5268525 RKJXATRZEZFCIX-FQEVSTJZSA-N 394.421 4.482 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)Cn3cnc4ccccc4c3=O)ccc21 5270783 MFFQFDDVZPNEOM-UHFFFAOYSA-N 396.450 4.163 0 40 GIAB CSc1ccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1 5305554 OTTXLNFUWZGDOE-MRXNPFEDSA-N 385.872 4.393 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 5407919 LJANCVWHUPCOEB-HDFUYHJRSA-N 381.472 4.383 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1 6055019 WNJBEVPMHUBEAG-RMKNXTFCSA-N 395.377 4.115 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 6386282 NMNOUIKUIKZHKB-UHFFFAOYSA-N 399.516 4.051 0 40 GIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1 6549705 ZIWAGVAUSOTXSO-CYBMUJFWSA-N 382.464 4.403 0 40 GIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCC(F)(F)F 6588959 IUFNZZLWXQSMIY-UHFFFAOYSA-N 378.350 4.316 0 40 GIAB CCOC(=O)Nc1ccc2c(CN[C@H](C)c3ccccc3OC)cc(=O)oc2c1 6625471 NKGODIXCUZZCTK-CQSZACIVSA-N 396.443 4.221 0 40 GIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(COc2ccccc2)o1 6647796 WTEHUZOTEVBKON-UHFFFAOYSA-N 394.818 4.345 0 40 GIAB CCC(=O)N(c1nnc(SCc2cc(-c3ccccc3)on2)s1)C1CC1 7310731 VJAGZUJYWZCGPY-UHFFFAOYSA-N 386.502 4.391 0 40 GIAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1 7367000 GMFCZFQXCILXPV-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 7594138 AEXHHMJECPENII-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@H]2CCCC[C@H]21 8039664 IRDVMJWJXKBASZ-CZUORRHYSA-N 375.469 4.149 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cn2ccccc2n1 8053401 OIUSYBICEMMRLI-UHFFFAOYSA-N 384.798 4.020 0 40 GIAB COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2c(Cl)cccc2Cl)cc1 8092318 HWLJZGXBCBWLQR-FMIVXFBMSA-N 375.211 4.326 0 40 GIAB COc1ccc(CCNc2nc(C)c(C(=O)Nc3ccccc3)s2)cc1OC 8225586 RILRJTUMVFOUOG-UHFFFAOYSA-N 397.500 4.376 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)cc1F 8230053 PNPNNZCRSSGGHN-UHFFFAOYSA-N 399.491 4.231 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2coc3cc(C)ccc23)N2CCCC2)cc1 8230625 OKDFCLGXNIDWLA-QFIPXVFZSA-N 392.499 4.246 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccccc1NC(=O)CCCC(=O)O 8434571 CDTGEALYQFPKBN-UHFFFAOYSA-N 382.460 4.257 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cccc(OCC)c1 8917080 YAHSVCJEKLXIQK-HXUWFJFHSA-N 377.440 4.455 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccc(C)c3)cc21 8959696 DOMGWJWKOMWGHG-UHFFFAOYSA-N 380.488 4.338 0 40 GIAB Cn1c(SCc2nnnn2-c2ccc(Cl)c(Cl)c2)nc2ccccc21 9418564 COYLQCRBYRUAGX-UHFFFAOYSA-N 391.287 4.148 0 40 GIAB CCCC(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)c(C(C)=O)c1 9481355 UOAMNTJQNFVPOE-UHFFFAOYSA-N 379.416 4.257 0 40 GIAB CCCc1nc2ccccc2c(C(=O)Nc2cccc(C(=O)NC)c2)c1CC 9614135 NUUNAXAXFULWBY-UHFFFAOYSA-N 375.472 4.362 0 40 GIAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1 9979850 MLBQAWQYCMKEAU-UHFFFAOYSA-N 378.516 4.153 0 40 GIAB CCCc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1 11870383 GKVCSXBBKIJMTC-UHFFFAOYSA-N 395.528 4.318 0 40 GIAB Cc1ccc(OCCNc2ncc(-c3cnccn3)c(-c3ccco3)n2)cc1C 12184668 AURFTEXTUHPXLQ-UHFFFAOYSA-N 387.443 4.301 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c(OC)c1 12228819 JIIHQABVFWHKHK-UHFFFAOYSA-N 389.411 4.468 0 40 GIAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)cc(Cl)cc3s2)on1 12422351 PMGOUFAQKRLMOA-ZDUSSCGKSA-N 391.880 4.380 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCN(c2cccc(Cl)c2)CC1 12555685 JGOJHOXFBBPPOZ-UHFFFAOYSA-N 383.904 4.426 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)CSc1nccn1-c1cc(C)cc(C)c1 12627663 TZZUMMUUAQDCOD-KRWDZBQOSA-N 395.528 4.467 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1cc(Cl)ccc1F)N1CCCC1 12767274 OSVXTCKXAHCJOF-SFHVURJKSA-N 376.859 4.055 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)NC[C@@H]2CCCO2)cc1 12850167 MIMHPEFFVDEQOM-KRWDZBQOSA-N 395.890 4.410 0 40 GIAB Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCCCO3)n1 12999879 QUCHRVGCRNBBSU-UHFFFAOYSA-N 383.835 4.154 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 13680236 URZJQMLJOFFMAX-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB CCN(Cc1ccc(Br)s1)[C@@H](C)c1nc2ccccc2c(=O)[nH]1 13986463 JTBVOHCOZNUUNP-NSHDSACASA-N 392.322 4.330 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(NCCCN3CCCC3=O)c2c1C 14129657 ISTVCNKNTGOTDC-UHFFFAOYSA-N 386.546 4.461 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 14228511 VVZWVFKFLYXMRV-FQEVSTJZSA-N 387.391 4.122 0 40 GIAB O=C1CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)c2ccccc2N1 15911687 VTQRJRSIUABBTO-UHFFFAOYSA-N 381.284 4.212 0 40 GIAB Cc1nn(CCC(=O)N2CCCC[C@@H]2c2cccnc2)c2c1[C@@H]1[C@H](C2)C1(C)C 16036214 KLAMKPGFTHNORP-SVMVAKDDSA-N 378.520 4.026 0 40 GIAB biogenic CCc1oc2ccccc2c1/C=C1\N=C(c2ccc(OC)c(OC)c2)OC1=O 18919430 ZJBQUTCXRDWENO-VBKFSLOCSA-N 377.396 4.357 0 40 GIAB Cc1cccc(-c2ccccc2C[C@]2(C(N)=O)CCN(C(=O)CC(C)(C)C)C2)c1 19235463 YKJUZTTVIQRSKT-RUZDIDTESA-N 392.543 4.345 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2Cc1cccc(C)n1 19236332 TXCGGYUINRFLRW-VXNXHJTFSA-N 395.522 4.288 0 40 GIAB Cc1cc(N2CCO[C@H](c3ccc(Cc4ccccc4Cl)cn3)C2)nc(C)n1 19692923 KDYRSQRCCBSGLQ-NRFANRHFSA-N 394.906 4.311 0 40 GIAB O=C(CC1CCCCC1)N1CCC(CC(=O)N(Cc2ccccn2)C2CC2)CC1 19748751 BPCBJHFJAQGRQZ-UHFFFAOYSA-N 397.563 4.172 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccccc3O)c2)c1 22024260 JOTMRVOFJXYXPB-UHFFFAOYSA-N 396.468 4.062 0 40 GIAB C[C@]1(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1(Cl)Cl 22190270 ULBJGESLYJKROK-MEDUHNTESA-N 385.316 4.392 0 40 GIAB CCN(CC)[C@@H](CNC(=O)CCc1ccc(Cl)cc1)c1cccc(OC)c1 22700960 YQVGADGXCURRMD-NRFANRHFSA-N 388.939 4.481 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)[C@H]2CCCO2)c1 24252921 SGSCUPMCFJDPLE-MRXNPFEDSA-N 379.243 4.363 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)NC[C@H](c1ccsc1)N(C)C 25330823 PFSWJBUHHYTTQL-CYBMUJFWSA-N 377.560 4.274 0 40 GIAB Cc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCC2)c1 27663737 CYERVMCCWLARET-NRFANRHFSA-N 386.923 4.371 0 40 GIAB CCCCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(C)(C)C 27823501 JEXKARKBVIQTOI-UHFFFAOYSA-N 376.522 4.037 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1ccc(F)cc1Cl 31961030 YELLPRJKMLTIGE-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB COc1ccc2c(ccn2CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1 32074444 CAVSDIRLSOQSKR-UHFFFAOYSA-N 381.863 4.144 0 40 GIAB CCOc1cc(/C=C/C(=O)OCc2c(Cl)nc3sccn23)ccc1OC 39983287 OGSBFWSJYXYYBI-FNORWQNLSA-N 392.864 4.213 0 40 GIAB O=C(Cc1cccc2ccccc12)Nc1cccc(C(=O)NCc2ccccn2)c1 44656030 WNTWLFTZRRBWFP-UHFFFAOYSA-N 395.462 4.346 0 40 GIAB CCOC(=O)c1cc(NS(=O)(=O)Cc2ccccc2Cl)ccc1Cl 44886533 OPEXCXPDNZNEGU-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB O=C(Oc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 45671528 QLIXUZBAKFEQLO-UHFFFAOYSA-N 385.773 4.075 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCc3cccc(CN(C)C)c3)o2)cc1 46380184 HSBIICDGPPFZQS-UHFFFAOYSA-N 378.472 4.159 0 40 GIAB O=C1N[C@H](c2csc(-c3ccsc3)n2)Nc2ccc(Br)cc21 48355972 JJHPHIPDCOLJDT-CYBMUJFWSA-N 392.303 4.488 0 40 GIAB Cc1ccc(-c2cc(=O)n(CC(=O)Nc3cc(Cl)cc(Cl)c3)[nH]2)cc1 49006608 DONNQINBFDYQAT-UHFFFAOYSA-N 376.243 4.097 0 40 GIAB Cn1cc(OCc2ccccc2Cl)c(=O)cc1C(=O)Nc1ccccc1F 49546802 BSQAZGZYEBVTDJ-UHFFFAOYSA-N 386.810 4.009 0 40 GIAB CCOc1ccccc1NC(=O)CN[C@@H](C)c1ccccc1Br 57315234 SHDKETPCJHSDIE-ZDUSSCGKSA-N 377.282 4.137 0 40 GIAB Cc1c(Cl)cccc1NC(=O)Cn1cnc2c(sc3ccccc32)c1=O 57507957 UDAPNUZKGZVOLU-UHFFFAOYSA-N 383.860 4.212 0 40 GIAB CC1=C2C[C@@H]3[C@@H](CN4CCN(c5ccccc5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 59410496 LTZXTCGSLVIUMX-AFFJLAOCSA-N 394.559 4.267 0 40 GIAB biogenic FC(F)(F)c1cccnc1N1CCO[C@@H](c2ccccc2Br)C1 72073136 SUFJOXUUYFNFGI-CQSZACIVSA-N 387.199 4.441 0 40 GIAB Cc1nc(C(=O)N2CCC[C@@H](c3cccc(Cc4ccccc4F)n3)C2)co1 72350460 CGYUFVDLOKMVDN-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2cccc(F)c2)C1 72358480 XNKTUIUYFOQGDD-KRWDZBQOSA-N 379.410 4.442 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CC[C@@]2(O)CCCC[C@H]2C1 72405843 HKKOHKIBUNIMIX-XOBRGWDASA-N 390.936 4.160 0 40 GIAB Cc1cc(C(F)(F)F)nc(CCNC(=O)Cc2ccc(SC(C)C)cc2)n1 77101102 JCCGXIOEAFAAPK-UHFFFAOYSA-N 397.466 4.206 0 40 GIAB COc1ccc(OCCn2c(CN3CCCCCC3)nc3ccccc32)cc1 82086955 MONJJGWKWIHLIG-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB O=C(NC1CC1)c1ccsc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 84502142 NJBDBWJAIIAHAA-ZIAGYGMSSA-N 394.418 4.401 0 40 GIAB COc1ccccc1-c1cc2c(=O)n(Cc3ccc(F)cc3Cl)ccn2n1 90610214 IWINRLUEENHWMF-UHFFFAOYSA-N 383.810 4.012 0 40 GIAB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)NCc1ccccc1CN(C)Cc1ccco1 95441983 RUIGTJXJECRYOH-INIZCTEOSA-N 394.519 4.062 0 40 GIAB Cc1nccn1-c1ccc([C@@H](C)NCc2nnc(-c3ccc(F)cc3)o2)cc1 95462681 OTKVBJOGCYMMLR-CQSZACIVSA-N 377.423 4.221 0 40 GIAB CN(C)C(=O)C[C@@H]1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21 96053143 YJZINCUWBXYKKE-QGZVFWFLSA-N 384.545 4.127 0 40 GIAB Clc1ccc(-c2cs/c(=N/c3ccccc3)n2CCN2CCOCC2)cc1 100053582 HICGCQSFWBWWKS-XTQSDGFTSA-N 399.947 4.435 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2)C3)cc1 100426247 XKLNWLRAQBOFDJ-SFTDATJTSA-N 377.488 4.342 0 40 GIAB CCOc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100892718 CRFJWMNCADQGKQ-GOSISDBHSA-N 397.276 4.495 0 40 GIAB O=C1O[C@H](Nc2nc(-c3cccc(Br)c3)cs2)c2ccc#cc21 102813402 OFIYSVNLOXAQEH-HNNXBMFYSA-N 385.242 4.454 0 40 GIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 104804634 UDTUWIWYBMUTPN-SZMVWBNQSA-N 397.544 4.412 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C)c(C)c1)=N[C@H]2c1cccc(Cl)c1 105330325 OIYKBXGIRRXCTQ-LJQANCHMSA-N 393.878 4.262 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)COc1ccccc1Cl)CC(C)(C)O2 218850677 WSSUCVOZDAKGAA-MRXNPFEDSA-N 375.852 4.146 0 40 GIAB O=C(c1cc(-c2cccnc2)on1)N1CCS[C@H](c2ccccc2F)CC1 219123192 UKTGLQTUSFMEMJ-IBGZPJMESA-N 383.448 4.196 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCCc1ccc(F)cc1 219681571 IWYUTWCAPMZAKY-CYBMUJFWSA-N 380.257 4.105 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 222980135 IFIPHFWHJIYYIH-RTWAWAEBSA-N 391.544 4.099 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223480917 QQXVXEBLKQTDNU-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 223672050 HLVIJFKHSMZDAV-SFHVURJKSA-N 396.531 4.102 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)s1 224000016 FTVPKQWRWAAANR-RBUKOAKNSA-N 395.509 4.357 0 40 GIAB O=S(=O)(NCc1cccnc1-c1ccsc1)c1ccc2c(c1)CCCC2 225649018 CNQTVRCTGBTPNQ-UHFFFAOYSA-N 384.526 4.167 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc(-c2cccnc2)nc1 225765674 QEOLSMVFJWCDHB-UHFFFAOYSA-N 388.254 4.146 0 40 GIAB O=C(NC[C@@](O)(c1ccoc1)c1cccs1)c1csc(-c2ccccc2)n1 253473398 UTEYDSYOEINYLX-HXUWFJFHSA-N 396.493 4.131 0 40 GIAB Cc1nc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)no1 257311225 UIMDIPOSCHJXRV-SFHVURJKSA-N 377.444 4.123 0 40 GIAB CCc1n[nH]c(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)c1C 257315899 VDESZCQDTAJBCP-GOSISDBHSA-N 398.894 4.490 0 40 GIAB Cc1ccc(CN2CC[C@]3(C2)CN(Cc2ccccn2)c2cccnc23)s1 306135698 OXZOBBRHDDVVKM-QFIPXVFZSA-N 376.529 4.010 0 40 GIAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(N)=O 408553438 ABLOLKCOLLMWDP-UHFFFAOYSA-N 392.455 4.354 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1 408624829 CIQDJRLRXQNSEK-UHFFFAOYSA-N 380.469 4.319 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1 408628358 RSYKDVBOVCHUBJ-UHFFFAOYSA-N 399.697 4.238 0 40 GIAB COc1cc(Br)cc(/C=C2\Sc3ccccc3NC2=O)c1O 409104753 FIDWWJRMCLMFIG-AUWJEWJLSA-N 378.247 4.249 0 40 GIAB Cc1c(C(=O)N2CC3(C[C@@H](OCc4ccncc4)CS3)C2)oc2ccccc12 575404677 UFDVRAXRNNPKEW-QGZVFWFLSA-N 394.496 4.053 0 40 GIAB Cc1cc(OC[C@@]2(O)COCCN([C@H]3CC[C@H](C(C)(C)C)CC3)C2)ccc1F 585287548 OEPPLCYXPUVWAI-YDHSSHFGSA-N 393.543 4.181 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3ccn(C)n3)cs2)cc1 585295407 YLCQYQJOFWJKPC-IBGZPJMESA-N 395.532 4.028 0 40 GIAB Nc1c2c(nc3c1cnn3-c1cccc(F)c1)C[C@H](c1ccc(F)cc1)CC2=O 618256642 KQDNXXSJNWXGRW-ZDUSSCGKSA-N 390.393 4.194 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](c2csc3ccccc23)N(C)C)CC1 618257463 WXLKAPMZQISIMH-IBGZPJMESA-N 394.540 4.361 0 40 GIAB Cc1ccc(N2CCC([C@H]3CCCCN3Cc3cc(F)ccc3F)CC2)nn1 2056225265 HEVIKONYKPRJHM-OAQYLSRUSA-N 386.490 4.334 0 40 GIAB CCOc1ccc(N2C[C@H](C(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 806799 TZLMHFFSWZTNJS-GOSISDBHSA-N 380.488 4.202 0 40 GIAB O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCc3ccccc32)CCCCC1 1344837 BIVHWECGSCRNSI-UHFFFAOYSA-N 381.451 4.239 0 40 GIAB CCN(CC)C(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(C)cc1 2347901 HBAPHSJIXHKSSQ-QNGOZBTKSA-N 389.499 4.126 0 40 GIAB COCCn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O 2618995 GCVQHYXCKZQNQV-UHFFFAOYSA-N 378.856 4.128 0 40 GIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1c(Cl)cccc1Cl 2622025 QREQVGLPEPZADI-LJQANCHMSA-N 375.255 4.277 0 40 GIAB CCN(CC)c1ccc(C(=O)Nc2ccccc2I)cc1 2743303 MCHNLYDMRBIZBG-UHFFFAOYSA-N 394.256 4.390 0 40 GIAB Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCc2ccccc2)cc1 3012716 MHOSERRPJLYXHI-PXLXIMEGSA-N 388.442 4.221 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1 3069211 KMWVZGNELQVWFN-AQTBWJFISA-N 396.468 4.069 0 40 GIAB Cc1ccc(C(=O)N[C@H](NC(=N)c2ccccc2)C(Cl)(Cl)Cl)cc1 3109666 GLIVRLLPWIAMNT-INIZCTEOSA-N 384.694 4.036 0 40 GIAB CCN1CCC[C@@H]1CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3 3413045 GBXWRYISCNUCOW-OAHLLOKOSA-N 379.533 4.138 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)NCCC1=CCCCC1 3449677 DUKVFWDJWDCKLB-UHFFFAOYSA-N 388.562 4.249 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1 3506322 BKFZOIFHBCJRQK-UHFFFAOYSA-N 388.512 4.304 0 40 GIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc3ccccc23)N1C(C)=O 4045877 GPMKIVBXSCDHJV-LADGPHEKSA-N 398.462 4.357 0 40 GIAB biogenic Cc1csc2nc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)cn12 4249122 ULMZEDLMEHFUMP-UHFFFAOYSA-N 387.461 4.311 0 40 GIAB aggregator COc1ccc(-c2c(C)c3cc(OC(=O)C(C)C)ccc3oc2=O)cc1OC 4340708 LBZSKXDZGMITHC-UHFFFAOYSA-N 382.412 4.347 0 40 GIAB biogenic COc1ccc(Cc2nnc(NC(=O)/C=C/c3ccc(Cl)cc3)s2)cc1 4690525 LGVIIKKFHKEQBC-IZZDOVSWSA-N 385.876 4.443 0 40 GIAB COc1cc([C@H]2NC(=O)c3ccccc3O2)ccc1OCCc1ccccc1 4997926 JSAMHPIBSHRWJV-QHCPKHFHSA-N 375.424 4.138 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2c(F)cccc2F)cc1 5256187 DSRUYWAGIGJYSF-HXUWFJFHSA-N 383.398 4.412 0 40 GIAB CC(=O)N[C@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 5532078 XOGINIBFEOBXAM-GSVOUGTGSA-N 379.454 4.384 0 40 GIAB CCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1 5737133 CRMQREIAXNCQJZ-UHFFFAOYSA-N 389.455 4.446 0 40 GIAB Fc1ccc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCCC4)CC2)cc1 6784969 CRUPIZMUXHOJNL-UHFFFAOYSA-N 394.416 4.230 0 40 GIAB Cc1nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cs1 6939155 BCSFZAVYPHJWQB-ZDUSSCGKSA-N 378.548 4.243 0 40 GIAB Cc1nc(SCC(=O)NCCc2c[nH]c3ccccc23)n(CC(C)C)c1C 7030106 ANQIOODNDSITND-UHFFFAOYSA-N 384.549 4.088 0 40 GIAB O=C(CN1CCc2sccc2[C@@H]1C1CC1)Nc1ccc(N2CCCC2)cc1 7255657 JKMNNQWGRHWXCJ-QFIPXVFZSA-N 381.545 4.296 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C(=O)O)[nH]1 7342511 UUUYHCOIHYONMN-PDGQHHTCSA-N 395.484 4.472 0 40 GIAB CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21 7616035 LMODJINVJOGYRE-UHFFFAOYSA-N 399.450 4.101 0 40 GIAB Cc1cccc(C)c1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8320978 APCPPHYZJZVEBC-NRFANRHFSA-N 399.446 4.116 0 40 GIAB CCOc1cc(CN[C@H](CC)CO)cc(Cl)c1OCc1ccc(F)cc1 8327033 RTRWCOVLLKTPBU-QGZVFWFLSA-N 381.875 4.317 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cc(Cl)sc1Cl 9710226 BQMADZPVQWOFSO-UHFFFAOYSA-N 380.260 4.296 0 40 GIAB O=C(NCC(=O)N1CCC[C@H]1c1ccccc1)c1ccc(Cl)cc1Cl 9895301 YVAFCOOTYXXSLX-KRWDZBQOSA-N 377.271 4.087 0 40 GIAB COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(OC)c1 10958804 XISWSQPMSFITGM-UHFFFAOYSA-N 391.349 4.161 0 40 GIAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ccccn1 11710550 XRNCLHBAVIYTCV-MRXNPFEDSA-N 385.533 4.056 0 40 GIAB CCc1cc(C(=O)N2CCC[C@@H](c3nc4ccccn4c3NC(C)(C)C)C2)no1 12128135 JGCOWVZTNUGQBB-OAHLLOKOSA-N 395.507 4.115 0 40 GIAB COc1ccc([C@H](O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 12188028 MJJMCXHIXQXQBO-JOCHJYFZSA-N 379.500 4.286 0 40 GIAB C[C@H](Sc1ccc2c(c1)CCC2)C(=O)Nc1ccc(N2CCOCC2)cc1 12632685 MMMUSQHBPYFMOU-INIZCTEOSA-N 382.529 4.131 0 40 GIAB C[C@H]1c2cccn2CCN1CC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 12746115 ULFFOMCLPYHZCT-HNNXBMFYSA-N 383.879 4.095 0 40 GIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1nc2ccccc2[nH]1 12793133 WWDPZKIXNCTLOE-UHFFFAOYSA-N 398.875 4.433 0 40 GIAB CCC(=O)N(c1nnc(SCC(=O)c2c(C)cc(C)cc2C)s1)C1CC1 12810663 LSMDMQNMMNOELU-UHFFFAOYSA-N 389.546 4.344 0 40 GIAB O=c1c2ccccc2nc(CN2CCC[C@H]2c2cccs2)n1Cc1ccco1 12973286 FVZSENPGSSGZQI-IBGZPJMESA-N 391.496 4.436 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2nc(-c3ccccc3C)no2)c(OC)c1 12987184 BSKUVVHVITWJFW-LJQANCHMSA-N 379.460 4.399 0 40 GIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CC(C)(C)C)s3)CC2=O)cc1C 13944373 BWMLMDJAHCVDCM-CQSZACIVSA-N 386.521 4.050 0 40 GIAB O[C@@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@@H]1c1cccs1 14077354 ZUEHQQRQNOGCOM-FOIQADDNSA-N 389.517 4.336 0 40 GIAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cc(=O)[nH]c2ccccc12 16699359 HXARXQUCPUNGMP-UHFFFAOYSA-N 383.379 4.182 0 40 GIAB FC(F)(F)c1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCNC3)n2)c1 19330824 ZNFKUQWZCPNIFM-AWEZNQCLSA-N 385.393 4.378 0 40 GIAB CC1CCN(C(=O)c2cc([C@@H]3CCCN(Cc4cccc(F)c4)C3)no2)CC1 19496750 YUHHXZSXUGMDOU-GOSISDBHSA-N 385.483 4.065 0 40 GIAB O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1 21674769 MMBGMSZGMHEOIQ-UHFFFAOYSA-N 388.876 4.001 0 40 GIAB COc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)c(Cl)c1 22074922 PICHFGJIRBKKPM-UHFFFAOYSA-N 383.319 4.232 0 40 GIAB Cc1ccc(CCC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1Cl 23009561 URJBRBPSJTYDKK-UHFFFAOYSA-N 399.922 4.309 0 40 GIAB COc1cc(CC(=O)Nc2ccccc2N2CCCCCC2)cc(OC)c1OC 23043110 QXZSWQBCFLDMQU-UHFFFAOYSA-N 398.503 4.274 0 40 GIAB CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2 23054337 UBQRFMPKWYXAJT-VFNWGFHPSA-N 387.451 4.268 0 40 GIAB Cc1cccc(NC(=O)Cc2cc(O)nc(SCc3ccccc3F)n2)c1 23243128 LQSKVJNRCDMMDH-UHFFFAOYSA-N 383.448 4.103 0 40 GIAB CN(C)C(=O)c1cccc(NCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 23902224 MURYPJNMRIIZTI-UHFFFAOYSA-N 389.455 4.231 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1csc(COc2ccc(F)cc2)n1 24831094 WOFIBYLRLZFMFT-UHFFFAOYSA-N 376.840 4.445 0 40 GIAB CCN1CCc2nc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2C1 25436666 MRBCULXPDYNUEJ-GQCTYLIASA-N 382.316 4.480 0 40 GIAB COc1ccc(Cn2nccc2NC(=O)c2ccc(OCC(C)C)cc2)cc1 28293450 GNXLPLNKBPOFJZ-UHFFFAOYSA-N 379.460 4.227 0 40 GIAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc2c(c1)OCCCO2 30679169 OQPBVWLANUTOSA-UHFFFAOYSA-N 382.391 4.213 0 40 GIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 30870893 QVBMIUQXMHNWAM-LJQANCHMSA-N 377.506 4.078 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(F)cc1Br)c1ccsc1 31986504 VBWGYOBCALMJFK-MRXNPFEDSA-N 399.329 4.463 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCc3ccc(Cl)cc3Cl)cc2)CC1 32764482 VBLBPYKHBBRIOX-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)CN2CCC(c3ccccc3)CC2)c1 35316868 IBHBFFHRRHTPCS-QHCPKHFHSA-N 378.516 4.238 0 40 GIAB Cc1c(C(=O)N(Cc2cccnc2)Cc2ccco2)cnn1-c1ccccc1F 40050528 WVBCFAUVEANTNM-UHFFFAOYSA-N 390.418 4.150 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1 41091649 HNLXTMYHANXHLP-UHFFFAOYSA-N 385.895 4.041 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(Cn3ccnc3)cc1)CC(C)(C)O2 44855282 ARNDCCGZJZGBHI-FQEVSTJZSA-N 375.472 4.272 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)NC(C)(C)CC(C)(C)C 54363237 YVWZBFNYAMKVOQ-UHFFFAOYSA-N 392.359 4.341 0 40 GIAB Cc1cccc(Cn2nccc2NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1 58114756 POQVPCBYEZIZBP-UHFFFAOYSA-N 399.498 4.354 0 40 GIAB COC(=O)CC1CCN(C(=O)c2ccc3ccn(Cc4ccccc4)c3c2)CC1 61721315 QTOFOLVDDLIEDV-UHFFFAOYSA-N 390.483 4.105 0 40 GIAB Cc1nccn1-c1cccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72378898 QRFDJOPEAFHMRN-SFHVURJKSA-N 399.498 4.006 0 40 GIAB O=c1ccc(-c2nc(-c3ccncc3)no2)cn1Cc1ccccc1C(F)(F)F 77200478 DBFBTELKUMOIIT-UHFFFAOYSA-N 398.344 4.027 0 40 GIAB CCNc1nc(C)c(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)s1 78995500 OEXJBAQCJYBULH-UHFFFAOYSA-N 376.482 4.322 0 40 GIAB Cn1cc([C@H]2SCC(O)=Nc3c2c(O)nn3C2CCCCCCC2)cn1 79464592 TUSRWDOZJBYZPL-MRXNPFEDSA-N 375.498 4.032 0 40 GIAB Cc1ccccc1OCC(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O 85681895 YMPFQTQBIXRTJE-UHFFFAOYSA-N 392.455 4.473 0 40 GIAB CC[C@@H](c1ccccc1)N(CC(=O)OC)C(=O)Cc1c[nH]c2cc(F)ccc12 89947874 IEMCMXVVFOVEHR-FQEVSTJZSA-N 382.435 4.002 0 40 GIAB Cc1nc([C@@H]2CCCN(Cc3cc(Cl)ccc3OCc3cccnc3)C2)n[nH]1 95966313 ODBAPXXASOCMBB-QGZVFWFLSA-N 397.910 4.120 0 40 GIAB CC(C)C(=O)NC[C@H]1CC[C@H](c2c(C(=O)N(C)C)sc3ncccc32)CC1 100688342 VCBUGHLMGBBBPL-GASCZTMLSA-N 387.549 4.044 0 40 GIAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)C3CC3)CC2)on1 100743786 YKLZTOKVBNWZGE-IYBDPMFKSA-N 382.508 4.363 0 40 GIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@@H](c3ccccn3)N(C)C)CC2)cc1 100750222 DILLVVLYHKUSGS-IMSXRSKXSA-N 379.548 4.158 0 40 GIAB CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@@H]32)ccc1O 100902121 DTEURNFLCFXMBC-OCASPTHESA-N 375.515 4.193 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 211962688 SEKKJQLJIIPQBM-MHWRWJLKSA-N 386.860 4.323 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CCc1ccc(OCC)c(OCC)c1 216363558 YLZYFLGUNMHGQS-UHFFFAOYSA-N 385.460 4.232 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 219538767 SZCFTTZHEOLKMK-OAHLLOKOSA-N 399.878 4.433 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCS[C@@H](c2cccs2)CC1 219546588 FYBDQBRFRFWPCD-OAHLLOKOSA-N 391.942 4.410 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220530300 RXMOYUQINARCGC-KRWDZBQOSA-N 394.924 4.140 0 40 GIAB CC(C)N(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2nc(Cl)n(C)c2c1 222554496 CQMRTBFLKDOTCF-UHFFFAOYSA-N 381.867 4.154 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1cc(C)cc(C)c1C 224275337 OEIGHHCNXKMUIM-HXUWFJFHSA-N 383.488 4.108 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)c1 224955778 NTNVROXBWUDMDN-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225077763 IRTVHRIVESJOHL-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB Cc1ccc(SCCNC(=S)Nc2cccc(N3CCCC3=O)c2)cc1 225287156 HVJFUAWZTNPONL-UHFFFAOYSA-N 385.558 4.201 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 225728613 XPSROZWLYVBHJZ-INIZCTEOSA-N 378.472 4.098 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1snnc1-c1cccs1 225788658 CFRNILHSXHLSDL-UHFFFAOYSA-N 384.255 4.421 0 40 GIAB CCOCCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OCC)cn1 225895862 LGRRPRYIOSXFDT-UHFFFAOYSA-N 380.529 4.303 0 40 GIAB CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C(CC[C@H](C)CC(=O)O)=C(C)[C@H]1O 248046837 XFCLFWWTDWKJAH-WPMNAQFLSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro CNc1ncccc1CN1CCC(c2cccc(-c3c(C)noc3C)n2)CC1 257241566 HYOLGQGQEYBKBK-UHFFFAOYSA-N 377.492 4.170 0 40 GIAB O=C(Oc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408659270 KLFMIIMHEHKULK-LLVKDONJSA-N 394.652 4.061 0 40 GIAB COc1ccc(C(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408714059 HMEUSKRSKLWOLS-UHFFFAOYSA-N 379.460 4.315 0 40 GIAB CC(=O)N1CCCCCCCN(C(=O)c2ccncc2C)Cc2ccccc21 643587397 BSTRYGFPCQESPE-UHFFFAOYSA-N 379.504 4.349 0 40 GIAB Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)[C@H]1CC[C@H](C2CC2)N1 653121607 ZXCWNDSPGXIVKR-QZTJIDSGSA-N 392.478 4.157 0 40 GIAB O=C(c1coc(-c2ccccc2Cl)n1)N1CCO[C@@]2(CCc3ccccc32)C1 678966473 WZQGKLBUDUKFPP-QFIPXVFZSA-N 394.858 4.309 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H](C)n1ccc(C(F)(F)F)n1 1533742980 GCUSGJQCLOQCOW-GHMZBOCLSA-N 382.411 4.292 0 40 GIAB COC(=O)[C@H](c1cccc(Br)c1)N(C)Cc1cc(O)ccc1Cl 1644963346 SJTPKVGWYSEHPF-INIZCTEOSA-N 398.684 4.154 0 40 GIAB Cc1cccc2sc(NC(=O)c3cccc(I)c3)nc12 677917 KPKXMVFFVRPPBI-UHFFFAOYSA-N 394.237 4.462 0 40 GIAB CC[C@@H](C)NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 844951 WZKQCNJHYBHHNG-SNVBAGLBSA-N 380.345 4.083 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cc(C)ccc2C)c1C 871548 SDRGMQMFGJLZGF-UHFFFAOYSA-N 388.489 4.307 0 40 GIAB CCOC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12 948535 WLSJEVQDLXPDMN-UHFFFAOYSA-N 380.835 4.294 0 40 GIAB CCOC(=O)c1ccc(NC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 1738294 XBZHEEJWSNNMNQ-UHFFFAOYSA-N 378.812 4.178 0 40 GIAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)c1ccc(F)cc1 2338053 ZZRWWZNTWPXMNH-UHFFFAOYSA-N 390.443 4.443 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2412506 JJSOTSUZWLIQMY-LBPRGKRZSA-N 378.407 4.250 0 40 GIAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 2415318 ZWYDAGKOINYTGP-ZBLYBZFDSA-N 390.464 4.086 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 2726135 UXSGVKXBYFPYIY-QHCPKHFHSA-N 398.462 4.095 0 40 GIAB C[C@@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 3249959 NFXNAUOQOYVYHC-OFFHKIPUSA-N 381.325 4.428 0 40 GIAB CC1(C)C[C@H]([C@H](CCNC(=O)c2ccccc2C(=O)O)c2ccccc2)CCO1 4027722 KPPXEWKTJDJEAL-RTBURBONSA-N 395.499 4.494 0 40 GIAB biogenic COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](C)CCc3ccccc3)c(C)c12 4090018 XVZAKPKSULXJMO-MRXNPFEDSA-N 393.483 4.098 0 40 GIAB biogenic CCOc1ccc(NC(=O)CCCc2nc(-c3ccc(OC)cc3)no2)cc1 4433245 YORGWVHYVCYNBX-UHFFFAOYSA-N 381.432 4.105 0 40 GIAB C[C@@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1cccc(Cl)c1 4516677 CJIVDBVUJMVGPF-LLVKDONJSA-N 385.803 4.088 0 40 GIAB FC(F)(F)c1cccc(-c2nn3c(COc4ccccc4)nnc3s2)c1 4667724 DSEAESXSMSDCPH-UHFFFAOYSA-N 376.363 4.451 0 40 GIAB Cc1nnsc1C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 4785352 SPPGIDCJMPUGDU-UHFFFAOYSA-N 381.388 4.215 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816760 JRICMETWJHYPBD-RTWAWAEBSA-N 390.487 4.319 0 40 GIAB COc1ccc(OC)c(NC(=S)NCCc2c(C)[nH]c3ccc(OC)cc23)c1 4905527 YOJZQVAEIUIPOB-UHFFFAOYSA-N 399.516 4.031 0 40 GIAB CCCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1 4973939 MUBKGICKISSVED-UHFFFAOYSA-N 399.882 4.120 0 40 GIAB COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1Cl 5121024 OSZNUQMLNXHDJR-UHFFFAOYSA-N 381.881 4.037 0 40 GIAB CCc1ccc([C@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 5407408 GODGXGKTTMVIRB-JOCHJYFZSA-N 385.504 4.331 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 5538736 BSFNKUZSVAJXJA-UHFFFAOYSA-N 388.782 4.238 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(OCc2ccccc2)c1 6248702 MFZGLVMPWYLRCJ-UHFFFAOYSA-N 388.467 4.355 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 6362202 RAARKDMAEMUAIJ-UHFFFAOYSA-N 383.469 4.383 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cccc(C)c2)n1 6464159 DTJKCQNTEYABHJ-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1OCC 7345111 INLJGBJZMAIFCR-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccccc1Cl 7759084 ZUKWVMSZRJUOBV-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB O=C(O)COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1 7884759 CCSXRJNSQWCTRT-NRFANRHFSA-N 392.386 4.060 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 8028887 JQBUXBOFELJUND-UHFFFAOYSA-N 397.313 4.343 0 40 GIAB CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCCCC1 8313626 SGDKMWYVMKDPLV-UHFFFAOYSA-N 384.549 4.418 0 40 GIAB Cc1nc(SCc2cc(=O)n3c(C)csc3n2)c2c(C)c(C)sc2n1 8427898 SWWDYALDTRVLDK-UHFFFAOYSA-N 388.543 4.287 0 40 GIAB O=c1/c(=C\c2ccc(Sc3ccccc3)o2)sc2nc3ccccc3n12 8643169 ZGZXLCMZVGVPKY-SFQUDFHCSA-N 376.462 4.201 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 9047537 BTTQHENCVXNIMU-INIZCTEOSA-N 381.863 4.312 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccc(CN3CCCC3)cc2)c1C 9416914 QHDWFKBMSKAVKG-KRWDZBQOSA-N 397.519 4.087 0 40 GIAB C[C@@H](O)CNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1 9622571 HYRLMSKVNBUBPH-CYBMUJFWSA-N 394.866 4.005 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(C)cc(C)c1 9910968 VRXNYFSPWZCUGT-SFHVURJKSA-N 390.936 4.447 0 40 GIAB Cc1cc(C)c(-c2nc(NC(=O)Cn3nnc4ccccc43)sc2C)cc1C 10026346 KNVFQZITDURBQK-UHFFFAOYSA-N 391.500 4.427 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 10225057 DCGOQSCTKQPKMO-INIZCTEOSA-N 377.488 4.383 0 40 GIAB CN(Cc1cccc2cccnc12)S(=O)(=O)c1cc(Cl)ccc1Cl 10853164 QUTXRARBTBAQRZ-UHFFFAOYSA-N 381.284 4.362 0 40 GIAB CC(=O)N[C@@H](CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1)c1cccs1 11238067 GSJUEMFPCZAVQK-HNNXBMFYSA-N 385.316 4.281 0 40 GIAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)C3CCCCC3)nnc12 12534561 GLZIILYXOUDPML-UHFFFAOYSA-N 398.532 4.086 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)cs2)cc1 12540781 NLSLMMKRRXNRQO-CYBMUJFWSA-N 392.484 4.115 0 40 GIAB CC[C@@H](C)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1 12549864 ZHZYNNKGSLCBOS-SJORKVTESA-N 383.517 4.425 0 40 GIAB O=C(CCCc1nc2ccccc2s1)N[C@@H]1CCN(Cc2ccccc2)C1 12758705 CMGDECAFXCGSLA-GOSISDBHSA-N 379.529 4.010 0 40 GIAB O=C(CNc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)ccc1-n1cncn1 12782909 NRCQSJDWUXTVNH-UHFFFAOYSA-N 396.665 4.278 0 40 GIAB CCOc1cc(C(=O)N(C)c2nc3ccccc3o2)cc(OCC)c1OCC 12788752 LGRBABYZMAYLOH-UHFFFAOYSA-N 384.432 4.301 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cccc(Cl)c4)CC3=O)c2c1 12863008 QJLGSFSLWCXJBK-INIZCTEOSA-N 395.890 4.159 0 40 GIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC[C@@H]1CCCO1 13138912 QJKZVKPPNGGILJ-SFHVURJKSA-N 393.512 4.131 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C 13680451 PALVJQSRMGHZEU-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccc(OCCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 14399797 AMEFQTKWOUTAAC-UHFFFAOYSA-N 392.455 4.316 0 40 GIAB FC(F)Oc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2nnnn21 15866384 UFSAEWCSLGUODU-ZIAGYGMSSA-N 377.782 4.074 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1 16085451 XXNCPGAACWZDPV-UHFFFAOYSA-N 385.441 4.038 0 40 GIAB O=C(CN(Cc1ccco1)C(=O)Cc1ccc(Cl)cc1)Nc1ccccc1 16182739 FLSHNMJBMOFTHG-UHFFFAOYSA-N 382.847 4.143 0 40 GIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 18241154 RLDUFYDUJCVINX-UPRAQXHNSA-N 397.858 4.485 0 40 GIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@H](C)CCC(C)C)c(=O)c12 19361826 IINJUJRPKGSLSC-OAHLLOKOSA-N 397.544 4.374 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCOCC2)o1)c1cc2cc(Cl)ccc2o1 19458595 GXYXBNMMCBPFFF-ZDUSSCGKSA-N 388.851 4.002 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@@H](c2noc(-c3ccccn3)n2)C1)c1ccccc1 19500545 KRRRJNGUOUMXQT-QZTJIDSGSA-N 376.460 4.031 0 40 GIAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1c2ccccc2C[C@H]1C 20882519 BSAJHZYQLJKMBH-OLZOCXBDSA-N 394.525 4.402 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(N2C(=O)CCC2=O)cc1 21336600 MOHQXECTUAWKDF-UHFFFAOYSA-N 396.752 4.265 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c(=O)c2ccccc21 22234534 JGYORCMVZDEHTR-CYBMUJFWSA-N 399.288 4.275 0 40 GIAB O=C(Cc1ccccc1)Nc1ccccc1-c1nc(COc2ccccc2)no1 22462113 VKEHAIJXGSWLCF-UHFFFAOYSA-N 385.423 4.497 0 40 GIAB COc1ccc([C@H](CNCc2c[nH]nc2-c2ccc(Cl)cc2)N(C)C)cc1 22923042 RXRHYLZRLILJMN-FQEVSTJZSA-N 384.911 4.131 0 40 GIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)N1CCc2sccc2C1 25710591 GKIRNUQVQHQBOP-UHFFFAOYSA-N 382.510 4.285 0 40 GIAB COc1ccc(OC)c(CN(C(=O)c2ccc(-n3nccc3C)cc2)C2CC2)c1 25807165 BEWPEYNZINBLBY-UHFFFAOYSA-N 391.471 4.003 0 40 GIAB Cc1nn(Cc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c(C)c1Cl 28306279 QBTIQFWEGQHEDG-UHFFFAOYSA-N 397.862 4.225 0 40 GIAB CSc1ccc(C(=O)CCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 32678824 UMOURKRGWVCGAO-CQSZACIVSA-N 385.485 4.020 0 40 GIAB CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1 35312161 RGWZPGZXTSJRFK-UHFFFAOYSA-N 395.484 4.387 0 40 GIAB COc1ccc(OC)c(NC(=O)Cn2ccc3ccc(Br)cc32)c1 36357889 OIQWUDHKPIMCDI-UHFFFAOYSA-N 389.249 4.060 0 40 GIAB CC[C@@H](NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1)c1ccc(C)cc1 40130522 ZSLNUKPLTQNSSS-GOSISDBHSA-N 397.500 4.415 0 40 GIAB CC(C)c1noc(CCCC(=O)Nc2ncc(Cc3cccc(F)c3)s2)n1 40133528 UIQNQMFLJTZQII-UHFFFAOYSA-N 388.468 4.341 0 40 GIAB C[C@@H](NC(=O)Nc1cc(Br)ccc1Br)c1ccccn1 44078602 PMQHUGHVWJXTEN-SECBINFHSA-N 399.086 4.489 0 40 GIAB Cc1c(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C 44901346 OWJYIIBNMLHVCX-QGZVFWFLSA-N 393.487 4.014 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)cc1 52839050 LNUTUDMPHXDHLQ-UHFFFAOYSA-N 378.859 4.227 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)CCn1ncc(=O)c2ccccc21 52936988 UKFVUVVJXIZAMU-UHFFFAOYSA-N 383.879 4.204 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1cccc(F)c1 57322843 GOHNKTWPKQYYAP-INIZCTEOSA-N 391.446 4.367 0 40 GIAB COc1ccc(NC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)cc1 57519947 FRKYAIZZKPFQGX-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB O=C(N1CCCN(Cc2ccc(F)cc2)CC1)C1(c2cccc(F)c2)CCC1 58345229 WTUVTDAKEGCLLF-UHFFFAOYSA-N 384.470 4.121 0 40 GIAB O=S(=O)(c1cccc2ccccc12)N(Cc1ccccn1)Cc1ccco1 61974628 JHXJCXGPSPRCGT-UHFFFAOYSA-N 378.453 4.219 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(C)c2C)nc2cc(C)[nH]c2c1=O 67238517 XNXIXWFGUFCXQB-UHFFFAOYSA-N 398.532 4.181 0 40 GIAB Cc1nn(Cc2ccccc2)c(Cl)c1CN(C)Cc1nc2ccccc2n1C 72311996 CBSBSAMSDSYDDW-UHFFFAOYSA-N 393.922 4.412 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1 72349117 LVPNFIYRJWGAGG-IBGZPJMESA-N 375.447 4.226 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC(c2cncc(-c3cccc(F)c3)n2)CC1 72359342 ZMFIXPNTAJKARN-UHFFFAOYSA-N 379.410 4.442 0 40 GIAB O=C(c1ccncc1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383770 PFRORRYPYZVNDP-SFHVURJKSA-N 380.835 4.295 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)CC2CCN(Cc3ccccn3)CC2)c1 72392083 NOPVBAXHCJWNRK-QHCPKHFHSA-N 393.531 4.056 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc(-n3cnc4ccccc43)nc2)c(C)s1 95454616 KMMZSMXWZIMWOX-UHFFFAOYSA-N 391.452 4.139 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cc(C3CC3)ncn2)CC1 211076209 SZHRGIHFLAOCEC-UHFFFAOYSA-N 392.290 4.015 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc(Br)cc2Cl)cc1 218946101 SMKKABGDJDQUNL-UHFFFAOYSA-N 398.684 4.196 0 40 GIAB O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220892899 RUUSZRQYGNGASY-AWEZNQCLSA-N 392.484 4.374 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Cl)N21 222673860 JWGPBXLWGXVPOW-UZCIPKQKSA-N 389.908 4.429 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)NCCSC1CCCC1 223131376 PGUZKBBCCUCXLU-UHFFFAOYSA-N 392.746 4.273 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1)C1CC1 225672072 ISRBTBSKIKDXRL-WZONZLPQSA-N 388.552 4.331 0 40 GIAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(Oc2cccc3cccnc23)CC1 238949128 WSHQGYVJLPOJLN-UHFFFAOYSA-N 398.466 4.309 0 40 GIAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2c(CC)cccc2CC)C1 244539324 ZXRNYLNAYOFRJZ-SFHVURJKSA-N 380.488 4.202 0 40 GIAB CSc1ccc(/C=C/C(=O)NCC2CCN(C3CCSCC3)CC2)cc1 252491521 LNVXYBJSRIUIJY-QPJJXVBHSA-N 390.618 4.146 0 40 GIAB CC(C)C[C@]1(O)CCN(C(=O)c2ccccc2Cl)C[C@@H]1Oc1ccccc1 257208441 BMDZGNVOWNCXRI-RBBKRZOGSA-N 387.907 4.411 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccccc4F)C2)OC3)cc1 306139963 UFMQNABEWNEUNE-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 408625085 WGBXEYBYNXHZGH-UHFFFAOYSA-N 381.457 4.298 0 40 GIAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccccc1F 408627621 MQISPUWGOCGMBG-UHFFFAOYSA-N 387.661 4.368 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(C)c1 409410567 OCDCQSFNYUSYHM-GOSISDBHSA-N 388.533 4.022 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)N[C@@H]1C[C@]1(C)OC(C)C 528947889 KGANQFSQDOPTOS-PERKRYKHSA-N 387.524 4.087 0 40 GIAB NC(=O)N1CCCc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc4ccccc4c3)cc21 576891612 XQQBAENEUXZBNC-LEWJYISDSA-N 385.467 4.413 0 40 GIAB CCc1ccc(NC(=O)CN2CCC[C@H](c3nc(-c4cccs4)no3)C2)cc1 1889273385 RBQHUNFSTDXYAP-INIZCTEOSA-N 396.516 4.179 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1 1090843 KODNXAHSGCFWFZ-UHFFFAOYSA-N 394.334 4.093 0 40 GIAB COC(=O)Cc1c(C)c2ccc(OCc3cc(C)cc(C)c3)c(C)c2oc1=O 2091635 QLWGZHKYKMBQJC-UHFFFAOYSA-N 380.440 4.321 0 40 GIAB biogenic Cc1ccc(N2CCN(c3ncnc4c3cnn4-c3cccc(C)c3)C[C@@H]2C)cc1 2195175 RDRQLHWSEOSVDU-IBGZPJMESA-N 398.514 4.147 0 40 GIAB CCCc1ccc(S(=O)(=O)Nc2c(F)cc(F)cc2Br)cc1 2627919 IXDDDRREMWLUBA-UHFFFAOYSA-N 390.249 4.481 0 40 GIAB Cc1nc(N2CCN(c3ccccc3Cl)CC2)c2c3c(sc2n1)CCC3 3251407 AFWMNZHEBIISQL-UHFFFAOYSA-N 384.936 4.468 0 40 GIAB Cc1ccc(C)c(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3271852 SOPHAVCQPLJXCD-UHFFFAOYSA-N 386.757 4.166 0 40 GIAB CCOc1ccccc1-n1c(S[C@@H]2CCCCC2=O)nnc1-c1cccnc1 3345462 VOYXOLGZOHFXIQ-LJQANCHMSA-N 394.500 4.332 0 40 GIAB COc1cc(OC)cc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c1 4517003 KMHXXBADWVMMQS-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1coc(-c2cccs2)n1 4549977 WXLYVZMFEFIOIN-UHFFFAOYSA-N 376.459 4.397 0 40 GIAB CCCC(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 4704428 VZKUSEPUJYDEMJ-UHFFFAOYSA-N 380.473 4.120 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(CC)cc1)C2 4912098 OBMJMIMOHXBTNA-GOSISDBHSA-N 383.488 4.382 0 40 GIAB Cc1nc(Cc2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)o2)cs1 5833433 BXHXNDULGPLGRW-UHFFFAOYSA-N 399.497 4.441 0 40 GIAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1cc(Cl)ccc1F 6060293 ATFBTADBOZQTIB-UHFFFAOYSA-N 391.613 4.164 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](/C=C\c2ccccc2)N3)C1 6732654 MIQMUSDYGQBHSD-HLRDLLSLSA-N 383.473 4.032 0 40 GIAB Cc1ccc(-n2c(SC[C@@H]3CC3(Cl)Cl)nc3ccccc3c2=O)nc1 6985174 UDGCSAZFGJAHRQ-LBPRGKRZSA-N 392.311 4.375 0 40 GIAB O=C(/C=C/c1ccc(Br)cc1)Nc1cccc(N2CCCC2=O)c1 6988197 UPSRQZNOAXCRDE-DHZHZOJOSA-N 385.261 4.228 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 7037467 LSEVROXDIYLPRR-IBGZPJMESA-N 377.488 4.223 0 40 GIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)[nH]1 7342559 XVOINHCCZZZIEO-BOPFTXTBSA-N 399.447 4.303 0 40 GIAB Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1NC(=O)c1ccccc1 8334374 BWZHNCSMQJFWRG-ZHZULCJRSA-N 384.439 4.035 0 40 GIAB Cc1ccccc1CNC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 8412334 NEQOLHCYMVCLQC-UHFFFAOYSA-N 397.544 4.254 0 40 GIAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)n2c(C)ccc2C)c1 8475595 JLULUDFOUQJZMC-UHFFFAOYSA-N 396.874 4.428 0 40 GIAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccccc3)ccc1O2 8961463 PMIUKHLBXIXHFN-UHFFFAOYSA-N 394.452 4.178 0 40 GIAB CC[C@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Cl)ccc1OC 9614156 AYPYBPDXLVFBIC-ZDUSSCGKSA-N 399.878 4.026 0 40 GIAB COc1cccc(NC(=O)CSCc2ccc(F)cc2Br)c1 11104775 ZTJQWNDJBNHWFA-UHFFFAOYSA-N 384.270 4.469 0 40 GIAB CC(=O)N[C@H](CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1)c1cccs1 11238069 GSJUEMFPCZAVQK-OAHLLOKOSA-N 385.316 4.281 0 40 GIAB COc1ccc(-c2cn3c(C(=O)N(C)Cc4ccccc4)csc3n2)cc1 11902991 FQFHOUCXNOWKJO-UHFFFAOYSA-N 377.469 4.344 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccccc1Br 11916087 MKZSEDHGXZUQFD-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB OC1(c2ccc(F)cc2)CCN(Cc2ccccc2OCc2cccnc2)CC1 12240704 VLEUIZYEVHLRFT-UHFFFAOYSA-N 392.474 4.283 0 40 GIAB CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(C)o3)C[C@H]2c2ccco2)cc1 12534019 MGIWTVYDGUATJO-IBGZPJMESA-N 391.427 4.173 0 40 GIAB CCOc1ccc([C@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cc1OC 12540552 JDHPKXPYOBUKLC-GOSISDBHSA-N 383.473 4.175 0 40 GIAB O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12607415 CFDLGURDWOJLFG-CYBMUJFWSA-N 378.806 4.109 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 12815581 PDQFJGJVTMDVEG-FQEVSTJZSA-N 389.411 4.109 0 40 GIAB Cc1c(-c2cc(-c3cnn(C)c3C)n(Cc3ccc(F)cc3Cl)n2)cnn1C 13960916 YQOPWTIKOSLAFV-UHFFFAOYSA-N 398.873 4.142 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 14397655 KWCWILIWKZMHSJ-IBGZPJMESA-N 384.476 4.020 0 40 GIAB CC(C)C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19085205 IFIPTFJZQBTKTH-LSDHHAIUSA-N 382.499 4.066 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(Cc4cccnc4)C3)cc2n1 19522235 IHWPQZSOHPOGDN-OAHLLOKOSA-N 389.425 4.085 0 40 GIAB CCn1c(C(C)C)nc2cc(NC(=O)c3cc(-c4cnn(C)c4C)on3)ccc21 19524256 PWOCIKMUBVIZBA-UHFFFAOYSA-N 392.463 4.129 0 40 GIAB COc1cccc(Cc2cc(C)nc(C3CCN(Cc4ccnn4C)CC3)c2)c1 19691850 YUUWOXXIZHECFX-UHFFFAOYSA-N 390.531 4.103 0 40 GIAB Cc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1 19962584 KGACUMUMLZTAGO-UHFFFAOYSA-N 393.859 4.119 0 40 GIAB O=C(CSCc1ccccc1Br)Nc1ccc2c(c1)OCO2 20238202 ZTBAFOLGIMDEDC-UHFFFAOYSA-N 380.263 4.050 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1cccc(F)c1 22907750 OZPFXVAYVSBTTD-HXUWFJFHSA-N 380.488 4.417 0 40 GIAB CCCCOc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)c1 27989175 SXRKDAYEKBITOH-HSZRJFAPSA-N 396.531 4.441 0 40 GIAB biogenic COc1cccc(NC(=O)CSc2ncnc3c2oc2nc(C)cc(C)c23)c1 32105391 GBRHPQHZJOVUAE-UHFFFAOYSA-N 394.456 4.127 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCCn3c(C)nc4ccccc43)ccc2c1 32748200 LAUAWZVUGDPDGV-MRXNPFEDSA-N 387.483 4.426 0 40 GIAB CCc1ccc2c(COC(=O)CCc3cc(C(C)=O)c(C)o3)cc(=O)oc2c1 32824227 XGEMEXQOBPZZMJ-UHFFFAOYSA-N 382.412 4.135 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)c1cnn2cccnc12 32908846 FSNNDBYWTKXWSG-UHFFFAOYSA-N 394.381 4.174 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1Cl 32988576 GBGSVFYADWNWPT-INIZCTEOSA-N 386.801 4.271 0 40 GIAB O=C(c1cc2occc2n1Cc1ccccc1F)N(CCO)Cc1ccccc1 36360649 OPOYZXQEVGYNQI-UHFFFAOYSA-N 392.430 4.056 0 40 GIAB CN(Cc1nc(Cc2ccccc2)no1)Cc1ccccc1N1CCCCC1 40118766 UIGHRWPSXBLJFQ-UHFFFAOYSA-N 376.504 4.283 0 40 GIAB C[C@@H](NC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1)c1ccc(F)c(F)c1 44017458 MQMCQUDBMDLWLK-GFCCVEGCSA-N 375.419 4.376 0 40 GIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N(Cc1ccco1)C1CC1 44475310 HFIYLLBNIKWFCA-UHFFFAOYSA-N 395.480 4.058 0 40 GIAB O=C(/C=C/c1ccccc1Cl)NCCCC(=O)Nc1cccc2cccnc12 49030674 LCBAQHLPMLUESP-OUKQBFOZSA-N 393.874 4.437 0 40 GIAB Cn1c2c(sc1=O)[C@@H](c1ccc(F)c(F)c1F)CC(=O)N2c1ccccc1 49546717 BKSWMVQJZJILJX-GFCCVEGCSA-N 390.386 4.064 0 40 GIAB O=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@H]2CCCC[C@@H]21 58158837 UUVWLXQQNDRRTH-UNMCSNQZSA-N 380.488 4.483 0 40 GIAB Cc1ccccc1NC1CCN(C(=O)Cc2csc(-c3ccccn3)n2)CC1 58429045 SCAUSLUMWVDVLR-UHFFFAOYSA-N 392.528 4.159 0 40 GIAB O=C(CCn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cccc(Cl)c1 58490684 QNPDLDCPVSODIA-UHFFFAOYSA-N 396.661 4.386 0 40 GIAB O=C(Nc1ccccc1F)[C@H]1CSCN1C(=O)Cc1cccc2ccccc12 65584859 BQOWQKIPJJZLAU-HXUWFJFHSA-N 394.471 4.062 0 40 GIAB COc1ccc2nc(NC(=O)N3CCO[C@@H](c4ccccc4F)C3)sc2c1 67232033 HYLJUMVRKZUXHQ-MRXNPFEDSA-N 387.436 4.049 0 40 GIAB Cc1ccc(N2CCN(c3nccn4nc(-c5ccc(F)cc5)cc34)CC2)cc1 67285046 XZMDWEOOZRHWEI-UHFFFAOYSA-N 387.462 4.170 0 40 GIAB COc1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(Cl)cc3)c[nH]2)cc1 67898532 DNQIWGHXQYIUDQ-FQEVSTJZSA-N 383.879 4.312 0 40 GIAB biogenic,in-vitro COc1ccc2c(c1)CCc1cc(C(=O)Nc3ccc(N(C)C)cn3)sc1-2 71186431 VZRSIQHNWOORKR-UHFFFAOYSA-N 379.485 4.236 0 40 GIAB O=C(CN1CCCC1)N1N=C(c2ccco2)C[C@H]1c1cc(Cl)ccc1Cl 79112448 LZVUKTOLKOLVED-KRWDZBQOSA-N 392.286 4.360 0 40 GIAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)NC1CCOCC1 84564676 ICBHTQPTWDOAFV-UHFFFAOYSA-N 384.526 4.376 0 40 GIAB O=C(NCc1ccc(C(=O)c2cccs2)s1)c1cc(-c2ccco2)on1 90610567 VPQMQSRBMCGQDB-UHFFFAOYSA-N 384.438 4.219 0 40 GIAB COc1ccc(CCC(=O)NCc2cccc(-c3nc(C)cs3)c2)cc1OC 95475340 GYHCPTMEXSOHAC-UHFFFAOYSA-N 396.512 4.385 0 40 GIAB CCCCN1Cc2cccc(NS(=O)(=O)c3cc(OC)ccc3Cl)c2C1 95958557 YEQLQLBKNNTXCB-UHFFFAOYSA-N 394.924 4.265 0 40 GIAB COc1ccnc(NC(=O)c2cn(CC(C)C)nc2-c2cc(C)ccc2OC)c1 95976622 CYIXCNWKFLQTOH-UHFFFAOYSA-N 394.475 4.179 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)NC1CCC1 96053379 WOGJFNDNPKHRBK-LJQANCHMSA-N 394.515 4.239 0 40 GIAB O=C(c1c(F)cccc1F)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 96119050 KLHTVTDJDJAWNJ-NSHDSACASA-N 375.400 4.096 0 40 GIAB COc1ccc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2cccc4ncccc24)C3)cc1 100766778 KDUIRESGIVDBNG-NHCUHLMSSA-N 388.511 4.363 0 40 GIAB O=C(CSC(=S)NC1CCCCCC1)Nc1ccc(C(F)(F)F)cn1 215715164 IVGABTMJANWFQI-UHFFFAOYSA-N 391.484 4.369 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCc1ccccc1 222568266 BRPIHHOYRJMWBM-OFNKIYASSA-N 394.559 4.384 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223093049 VOBLDOMFPGFSOH-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223769671 ORRGTUQFCNFAPE-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB Cc1cc(Cl)cnc1NC(=S)NCC1(c2ccccc2)CCOCC1 224011670 HJUMNTOTCMOGIK-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224198300 RIGUMUCYSIKXIM-SFTDATJTSA-N 392.528 4.015 0 40 GIAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1 224761966 OAVLYLCTYMDWOV-CQSZACIVSA-N 395.341 4.025 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)[nH]1 224885410 CQOUUDJKBXWCJB-MSOLQXFVSA-N 384.892 4.254 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)C(C)C)ccc1Cl 225200425 HXPIWDIWERHMNT-AWEZNQCLSA-N 394.924 4.224 0 40 GIAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1 225225962 BCGQRULWEQFXCD-AWEZNQCLSA-N 395.341 4.025 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2cc3ccc(OC)cc3oc2=O)cc1 226043456 HKOXPADJBOCZQV-UHFFFAOYSA-N 395.411 4.011 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)[nH]n1 257237706 HHSNEFFSEHEERO-MRXNPFEDSA-N 396.466 4.271 0 40 GIAB Cc1nc(C2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)no1 257258943 KWERSKFLLGTQAU-UHFFFAOYSA-N 377.444 4.123 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)C3CCCCC3)C2)n1 257308604 TXIWGIZHHCKUOV-INIZCTEOSA-N 385.537 4.190 0 40 GIAB Cc1ccc(-c2ccc3c([C@H]4CN(Cc5ccsc5)CCO4)nnn3c2)cc1 306138385 RWEYPYXRNMHEIT-OAQYLSRUSA-N 390.512 4.340 0 40 GIAB CO[C@@H]1CCN(c2ccc(C(=O)N3CCCC[C@@H]3CSC(C)(C)C)cc2)C1 390830633 MIHBJMLVMBLUEG-WOJBJXKFSA-N 390.593 4.438 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 408671207 KDJQMFVNYRZZOF-LVNJIZSUSA-N 388.467 4.091 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)CC 408698322 PECXOFMJOLJZRB-UHFFFAOYSA-N 398.484 4.388 0 40 GIAB O=C1N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1C1CCCCC1 409084911 XWFBXLHLVFYJME-QNGOZBTKSA-N 376.456 4.491 0 40 GIAB O=S(=O)(NC[C@@H](O)c1ccc(-c2ccsc2)cc1)c1ccccc1Cl 575610468 NNCUKKLWIXKWRJ-QGZVFWFLSA-N 393.917 4.080 0 40 GIAB Cc1[nH]nc(C(F)(F)F)c1C(=O)NCCc1nc(-c2ccccc2)c(C)s1 674715654 GKDIRZCGTILZBS-UHFFFAOYSA-N 394.422 4.141 0 40 GIAB O=C(NCCc1cccc2[nH]ccc12)N1CC[C@@]2(c3ccccc3)[C@H](C1)C2(F)F 685938945 ZSNSVWOJEYAMTR-RBBKRZOGSA-N 395.453 4.329 0 40 GIAB O=C(NOCCOc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12 1558777505 MLIKKNOJAVRSQD-UHFFFAOYSA-N 385.423 4.037 0 40 GIAB CCc1ccc(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cc1 1615154626 IBADTQQQBNIWNZ-DEOSSOPVSA-N 396.506 4.176 0 40 GIAB O=C(N1CCC1)C1(Nc2ccccc2)CCN(Cc2cccc(Cl)c2)CC1 2055751427 WESYJFUJQUSROY-UHFFFAOYSA-N 383.923 4.019 0 40 GIAB Cc1nc(N2CCC[C@@H](COc3ncccc3Cl)C2)cc(C(F)(F)F)n1 2087131803 VRKIEFADXZGKSJ-GFCCVEGCSA-N 386.805 4.148 0 40 GIAB COCc1nnc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)s1 646310 UHABQMHIHODZRB-UHFFFAOYSA-N 397.500 4.028 0 40 GIAB CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3cccc(C)c3)oc2c1 651828 FGSSBZZJUYDPHG-BZZOAKBMSA-N 391.471 4.096 0 40 GIAB COc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccco2)cc1 667944 ICIAXSBZWCGTKP-AQTBWJFISA-N 396.830 4.351 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(OC)cc1 676440 NFTICSKBCHYHJL-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1ccc(OC)c(C(=O)CCCCC(=O)c2cc(OC)ccc2OC)c1 1564269 NLTLAMMHZBRPCU-UHFFFAOYSA-N 386.444 4.347 0 40 GIAB Cc1ccccc1C(=O)NC(NNc1ccccc1)(C(F)(F)F)C(F)(F)F 2050519 RDBQYTPJVJZHGJ-UHFFFAOYSA-N 391.315 4.162 0 40 GIAB CNC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 2627151 SFMDFNMIBITFLA-UHFFFAOYSA-N 396.446 4.472 0 40 GIAB COc1ccc(CCNC(=O)COc2cccc(Oc3ccccc3)c2)cc1 2647922 KOPSFGPHUKYKBQ-UHFFFAOYSA-N 377.440 4.225 0 40 GIAB Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NC[C@@H]2CCCO2)c(C)c1 3293001 QAPDHBPXICNNDT-INIZCTEOSA-N 381.501 4.126 0 40 GIAB CCOC(=O)c1ccc(C[C@@H]2SC(Nc3ccc(CC)cc3)=NC2=O)cc1 3635830 OLJXSFICKXLSRJ-SFHVURJKSA-N 382.485 4.078 0 40 GIAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CSC(=O)c1ccccc1 4143746 ZAIHFUDRYXAKFW-CGTJXYLNSA-N 392.517 4.107 0 40 GIAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CCC2=O)cc1 4351868 IKSZFTJSEBSRLG-UHFFFAOYSA-N 378.211 4.004 0 40 GIAB COc1ccc(CNC(=O)C[C@@H](C)CC(=O)Nc2ccc(C(C)C)cc2)cc1 4699082 JGPKYXFBOOHIRG-QGZVFWFLSA-N 382.504 4.490 0 40 GIAB NC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2)cc1 4744544 ZBHHSCLKGIPUQL-RWEWTDSWSA-N 383.407 4.016 0 40 GIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)ccc1C 4746969 BCOGSIONDCMMTO-UHFFFAOYSA-N 393.306 4.201 0 40 GIAB CCC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccc(OC)cc1 4816694 SKTXAJRVPBMXDP-RTBURBONSA-N 396.878 4.418 0 40 GIAB N[C@@H](CSC1(c2ccc(F)cc2)c2ccccc2-c2ccccc21)C(=O)O 5081021 DCRGHKLXVWULPR-FQEVSTJZSA-N 379.456 4.243 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)nc1 6107315 SGHWVJVMARUTPM-UHFFFAOYSA-N 387.464 4.064 0 40 GIAB CC(=O)c1cccc(OCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)c1 6154053 XWTZWBFTCAUBLH-UHFFFAOYSA-N 385.423 4.450 0 40 GIAB CCCOc1c(Br)cc(C(=O)NCc2ccc(F)cc2)cc1OC 6305723 BZYAJNVNGKIZHX-UHFFFAOYSA-N 396.256 4.316 0 40 GIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccccc3)nc2n1 6553630 LZUMUWPIJCLLLE-UHFFFAOYSA-N 389.484 4.286 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCc4ccsc4)c(C)c3cc12 6624079 BYODLKVTYGQNKY-UHFFFAOYSA-N 395.480 4.427 0 40 GIAB biogenic O=C(CCC1CCCC1)OCC(=O)N1CCC(c2nc3ccccc3o2)CC1 7127122 NBQAMBJUOYFQJP-UHFFFAOYSA-N 384.476 4.047 0 40 GIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1 7496812 YNKXENGPUGPVOV-UHFFFAOYSA-N 399.922 4.287 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccccc1F 7615948 VDELEKARNSEKRC-UHFFFAOYSA-N 379.434 4.018 0 40 GIAB Cc1ccc(C(C)C)cc1OCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 8349575 SFPMGAJZKOOZAA-SFHVURJKSA-N 392.503 4.298 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1 8394918 NHMVSWLHUBVIQG-UHFFFAOYSA-N 397.563 4.133 0 40 GIAB O=C(NCCc1cccc(F)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8429223 FMTQGOJBDMDAIB-QFIPXVFZSA-N 389.426 4.252 0 40 GIAB COc1ccc(-c2nn(Cc3ccccc3F)c(=O)c3nc(C)sc23)cc1 8955420 UGOOXMGJEZQODD-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB COc1ccc(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 9053516 ITCKAIOVUGUNFX-UHFFFAOYSA-N 395.480 4.304 0 40 GIAB Cc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccc(Cl)cc1 9484060 MIWLACOAQSSGFH-UHFFFAOYSA-N 395.825 4.453 0 40 GIAB CCOc1ccccc1NC(=O)Cn1c(-c2nnc(C)o2)cc2ccccc21 9573817 WFVWRLDBYSMUHE-UHFFFAOYSA-N 376.416 4.037 0 40 GIAB COc1ccc(-n2ccnc(SCc3cc(C)ccc3C)c2=O)cc1OC 9761374 UNKVLTCPWBQKKA-UHFFFAOYSA-N 382.485 4.159 0 40 GIAB Cc1ccc(C(=O)NC2CCCCCC2)cc1NS(=O)(=O)c1ccccc1 10314197 VIAQOJBYSHQPOV-UHFFFAOYSA-N 386.517 4.248 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cnn(Cc2ccccc2)c1 11361300 BAVOZJDBMGGBIU-UHFFFAOYSA-N 386.411 4.029 0 40 GIAB CCc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)cc1 12062340 AXAHNNBFGRZNOV-UHFFFAOYSA-N 395.528 4.048 0 40 GIAB Cc1nc2c(C)cccc2cc1C(=O)NCc1nc(-c2ccccc2Cl)no1 12201324 QNEVNMCEHXYVSM-UHFFFAOYSA-N 392.846 4.485 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N1CCC(c2cc3ncccc3cn2)CC1 12224335 TYHZKRLLAHFKHI-CQSZACIVSA-N 399.445 4.040 0 40 GIAB COc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1Br 12366532 HAKJDRBOIYAGKJ-WMLDXEAASA-N 379.298 4.255 0 40 GIAB O=C(NCCCn1cnc2ccccc21)c1cc2c(s1)-c1ccccc1OC2 12489489 WKDAMUJFZXYFCR-UHFFFAOYSA-N 389.480 4.477 0 40 GIAB C[C@@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12554262 AOLURYQDAOBZQB-OAHLLOKOSA-N 375.428 4.017 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)C(C)(C)C)cc1 13751721 GMXCRNHCAQKDGL-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n[nH]2)cc1 14348145 NDQAELWAHWVXLN-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB CCOC(=O)[C@]1(C)C=C(Nc2ccc(CC)cc2)C(=O)N1c1ccc(CC)cc1 16737480 XWBWHYWRJZALSK-DEOSSOPVSA-N 392.499 4.476 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c(C)c1 16994151 FKWYZDCKIQPLCM-UHFFFAOYSA-N 395.459 4.314 0 40 GIAB CC(C)CC(=O)N1CCC[C@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1 19446325 BIEZUCJXFXHFAD-JOCHJYFZSA-N 384.545 4.098 0 40 GIAB CCc1cccc2cc3c(nc12)OC(=O)N(CCc1ccc(OC)c(OC)c1)C3 19523033 PUBXPTOCELFEIG-UHFFFAOYSA-N 392.455 4.372 0 40 GIAB COc1cccc2cc(C(=O)NCCc3nc4cc(C)c(C)cc4[nH]3)c(C)nc12 19714413 NRHZYIVUPJXGRC-UHFFFAOYSA-N 388.471 4.017 0 40 GIAB O=C(CC1CCN(CCc2ccccc2)CC1)Nc1cccc(-n2cccn2)c1 19748286 OUYMRUXQSQFHTF-UHFFFAOYSA-N 388.515 4.156 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)cc1C 20095318 UMQWIBNMEOVETQ-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB O=C(NC1CCCCC1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241783 DZPFRARVPLIZAC-UHFFFAOYSA-N 391.559 4.067 0 40 GIAB COc1cccc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)c1OC 22504289 FRBPAGVRKGVTID-UHFFFAOYSA-N 395.459 4.037 0 40 GIAB CC(C)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c2cnn(C(C)C)c2n1 25009978 BTEJYTCVRKSOKY-CQSZACIVSA-N 394.475 4.355 0 40 GIAB CCCn1c(NC(=O)[C@@H](C)n2nc(C(F)(F)F)cc2C)nc2ccccc21 28235163 FQGCVKFBCCCUEZ-GFCCVEGCSA-N 379.386 4.170 0 40 GIAB COc1ccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2C)OCO4)c(OC)c1 31430152 CWGZLDXNHSPGLY-AUDZJJNUSA-N 397.471 4.015 0 40 GIAB Cc1sc2nc(NC[C@H]3CCCO3)n3nc(Cc4ccccc4)nc3c2c1C 32092172 KSSGIIXADLUTMT-MRXNPFEDSA-N 393.516 4.138 0 40 GIAB CCCOc1ccc(-c2nc(NC(=O)[C@H](C)Oc3ccc(F)cc3)no2)cc1 32624170 GNBPSHUNMBBGDZ-ZDUSSCGKSA-N 385.395 4.071 0 40 GIAB Cc1sc2ncnc(N3CCN(c4nc5ccccc5s4)CC3)c2c1C 32913348 ZRRPTQBGVZHULR-UHFFFAOYSA-N 381.530 4.244 0 40 GIAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)Nc4cccc(C(C)C)c4)cnc3c2c1 35424231 NEZYKIVXOXIAKY-UHFFFAOYSA-N 388.471 4.338 0 40 GIAB CC(C)(C)c1cc(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)on1 36393590 JTWCDXVRXWYWAC-LJQANCHMSA-N 387.480 4.490 0 40 GIAB COc1ccccc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 36398690 HVPBAGSKPLSZIX-FQEVSTJZSA-N 384.526 4.404 0 40 GIAB CS(=O)(=O)c1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 38835387 OISYUJMNTHHLIQ-UHFFFAOYSA-N 379.481 4.251 0 40 GIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 39975576 XJFRGMBRXDYHQO-UHFFFAOYSA-N 381.457 4.054 0 40 GIAB CC(=O)Nc1cccc(OC(=O)CCc2ncc(-c3ccccc3Cl)o2)c1 40033458 SZARBVKVJZRNKG-UHFFFAOYSA-N 384.819 4.492 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)C[C@@H](NC(N)=O)c1ccccc1C 40069178 AIONDTJNSIFOAA-QGZVFWFLSA-N 383.492 4.039 0 40 GIAB CSc1nccn1-c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 42768414 GNHRMUKRHFHJAX-UHFFFAOYSA-N 381.457 4.008 0 40 GIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1noc(C(C)(C)C)n1 45810155 YXDJSOXGMWXQKM-UHFFFAOYSA-N 385.295 4.135 0 40 GIAB O=C(c1cc2c(F)cc(Br)cc2[nH]1)N(Cc1ccco1)C1CC1 46355588 ZBGSTVVGZSJELW-UHFFFAOYSA-N 377.213 4.467 0 40 GIAB O=C(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2cccs2)c1 46895313 HWCTXWRYPKDBEL-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB COc1ccc(NC(=O)c2cccnc2)cc1NC(=O)c1ccc(Cl)cc1F 48375148 VVRLWXFAGPGEPB-UHFFFAOYSA-N 399.809 4.387 0 40 GIAB COc1ccccc1CN1CC[C@H](c2nnc(Cc3c[nH]c4ccccc34)o2)C1 49169758 ALMRKJISCFJBKX-KRWDZBQOSA-N 388.471 4.140 0 40 GIAB biogenic,in-vitro CCOc1cccc(NC(=O)c2cc(OC)c(Br)c(OC)c2)c1 55768126 GPLZIYQKJDWDFY-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Clc1ccc(-c2noc(CN3CCN(c4ccccc4Cl)CC3)n2)cc1 58020061 ZNPYYNXJIJOGRP-UHFFFAOYSA-N 389.286 4.366 0 40 GIAB C[C@H](Nc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1)c1ccccc1 58423840 ABQLOGJPEVXLRN-AWEZNQCLSA-N 390.468 4.181 0 40 GIAB O=C(NC[C@@H]1CCCCN1c1ncnc2c1oc1ccccc12)c1ccccc1 72310229 KORWXAIBUBNASE-KRWDZBQOSA-N 386.455 4.165 0 40 GIAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(Cc4ccc(F)cc4)C3)n2)c1 72348592 GBMOZUJYLWCEQI-FQEVSTJZSA-N 389.474 4.366 0 40 GIAB Cc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)c3ccc(N)cc3)C2)n1 72350698 DHNMEZPPBXGDCL-INIZCTEOSA-N 378.501 4.116 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@H]2CCCN(C(=O)c3ccnn3C)C2)n1 72354083 QHZRJGAFCLTNIX-NRFANRHFSA-N 388.515 4.043 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 72357905 NFARRTGBZYAGHJ-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB C[C@H](NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1ccco1 77199909 RIKVBDKPSUFWFR-ZDUSSCGKSA-N 393.834 4.067 0 40 GIAB COc1cccc([C@H]2CC(=O)Nc3ncn(-c4cccc(C(F)(F)F)c4)c32)c1 78546750 GIJLRMRCZGFHRH-MRXNPFEDSA-N 387.361 4.374 0 40 GIAB Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc(-c2ccsc2)nc1C 79309624 DXUZXRLVPLBOII-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CC(=O)c1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1 100419826 KYWGZPGANSWBTI-VXKWHMMOSA-N 395.478 4.345 0 40 GIAB CN1CCC[C@H](n2nc(Cc3cccc(Cl)c3)c3ccccc3c2=O)CC1 147659107 KLKSTYGRSHODJB-SFHVURJKSA-N 381.907 4.298 0 40 GIAB in-vitro CCC[C@H](C)Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O 217588080 USOMMBYMJUTDKE-HNNXBMFYSA-N 394.537 4.154 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222704276 YFENFLCCRPWGTG-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1C 222764510 GDTMGZXQWOVANP-KRWDZBQOSA-N 389.517 4.201 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1C 222956971 KFFNGRSDESGRSX-INIZCTEOSA-N 381.472 4.457 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)NCC1(c2ccccc2)CCOCC1 223982785 HBVOKUJVERWOMI-IBGZPJMESA-N 393.527 4.197 0 40 GIAB CCCC[C@H](CC)CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 224074161 OUQIZSQXNLXWQY-KRWDZBQOSA-N 388.533 4.434 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 224416793 MDIVKDDTXRKGTC-SFHVURJKSA-N 375.490 4.056 0 40 GIAB Cc1ccc(NC(=S)NCc2cccc(OC(C)C)c2)cc1N1CCCC1=O 225524900 JKGVKAYGJHVYHY-UHFFFAOYSA-N 397.544 4.396 0 40 GIAB COc1ccccc1C1(C(=O)NCC2(c3ccc([C@H](C)O)s3)CCCC2)CC1 225682277 NFRDWIFRZLLACU-INIZCTEOSA-N 399.556 4.470 0 40 GIAB Cc1cc(NC(=S)NCCCN2C[C@@H](C)C[C@@H](C)C2)ccc1Br 225728190 JXHQWLOOAUFRCS-OKILXGFUSA-N 398.414 4.412 0 40 GIAB CCOc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)cc1 225832695 PKIIRTZGJJDQND-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCc1onc(C)c1-c1cccc(C2CCN(C(=O)c3ccncc3)CC2)n1 257272953 NEOWCCPSECGRSL-UHFFFAOYSA-N 376.460 4.022 0 40 GIAB Cc1cnccc1-c1cn(C)nc1[C@H]1CC[C@H](CNC(=O)c2ccccc2)CC1 257301138 RXDIXMSOOLZTHJ-WGSAOQKQSA-N 388.515 4.494 0 40 GIAB Cc1ccc(CN2C[C@H]3[C@@H](C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1 306131080 JVYXNAJAEQDNCF-RTWAWAEBSA-N 395.503 4.079 0 40 GIAB Cc1ccc(OCCn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)cc1 408567625 HANGXPNJWCMTEQ-UHFFFAOYSA-N 390.483 4.224 0 40 GIAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCc3ccccc3)sc2n1 408618285 FUIHFBVATYLLBI-UHFFFAOYSA-N 398.557 4.334 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1O 408627646 MYTRUAHTFSEQQL-UHFFFAOYSA-N 385.272 4.143 0 40 GIAB O=C1OC(Cc2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccccc1 408838844 JDXSLRAJGBVJBL-CAPFRKAQSA-N 383.403 4.445 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1ccsc1)n1cccc1)CC2 524735710 SUITXXQXKNWAFD-IBGZPJMESA-N 396.512 4.131 0 40 GIAB C[C@H](c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 583156156 KAORPPIDZHPYDA-GFCCVEGCSA-N 381.856 4.141 0 40 GIAB CC1(C)C[C@@H](NC(=O)NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)CO1 664269742 DAWKLGRAQQQTLU-CYBMUJFWSA-N 399.438 4.196 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1nnc(C2CCCCC2)s1 646390 ZQNJJCAZWJNJFB-UHFFFAOYSA-N 396.310 4.366 0 40 GIAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 809559 ONIJBEJILUFKAG-UHFFFAOYSA-N 392.802 4.055 0 40 GIAB biogenic,in-vitro Cc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)CCCC3 1302721 XIRYQEBDJPNLAF-UHFFFAOYSA-N 383.542 4.287 0 40 GIAB CC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCc2ccccc21 1337580 QDGCBSHGCXKSCP-OAQYLSRUSA-N 384.487 4.128 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 2181327 IKFPWPUQKHHIGD-UHFFFAOYSA-N 389.407 4.179 0 40 GIAB Cc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)cc1Cl 2398138 RIWSVFHHBXYWSV-UHFFFAOYSA-N 380.901 4.056 0 40 GIAB CCCCNC(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 2629939 MPUOVJSJOWLQPY-UHFFFAOYSA-N 376.456 4.283 0 40 GIAB CC(C)(C)c1ccc(C2=NC(C)(C)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 2715803 HKSKQAXSRWOALX-UHFFFAOYSA-N 395.478 4.129 0 40 GIAB COC(=O)c1c(N)c(-c2nc3ccccc3s2)nn1-c1ccc(Cl)cc1 3295194 WJNYZKNWAOYOTK-UHFFFAOYSA-N 384.848 4.171 0 40 GIAB CCC[C@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3409583 KUESHUJAMOUDLG-HNNXBMFYSA-N 398.507 4.470 0 40 GIAB O=C(c1cccc(F)c1)N1CCN=C1SCc1ccc(Br)cc1 4119991 SDXAHTHLUXWEFL-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB COc1cccc(C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)c1 4305499 CYHNHIXLALJCGX-HXUWFJFHSA-N 378.497 4.291 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CCCC[C@@H]3[C@]2(O)C(F)(F)F)c1 4742495 PFWLQZMBPXNTRY-KXBFYZLASA-N 398.425 4.137 0 40 GIAB CSc1cccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1 4835986 NAFAZYOIOFXJMR-UHFFFAOYSA-N 384.530 4.337 0 40 GIAB CCOc1ccccc1NC(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)n[nH]1 5001892 VXCMCBATYLROQK-GFCCVEGCSA-N 385.855 4.407 0 40 GIAB Cc1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 5200180 SRSNAGHMPQBMDL-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB COc1ccc(/C=C/C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC 6406925 QXALTUPASLEIEU-JXMROGBWSA-N 394.423 4.184 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1C1CC1 7235244 KSCBENYVOFHMEH-UHFFFAOYSA-N 378.501 4.014 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1OC 7345232 NCOKLGFDBABWIN-UHFFFAOYSA-N 389.864 4.057 0 40 GIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(Cl)c(Cl)c1 7402363 HAUYXTLCYACFFI-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB CCOc1ccc(OCCNC(=O)c2sc(-c3ccsc3)nc2C)cc1 7435494 XJRZEFHUFSYPMH-UHFFFAOYSA-N 388.514 4.388 0 40 GIAB C[C@H](NC(=O)[C@@H](C)OC(=O)COc1ccc2ccccc2c1)c1ccc(F)cc1 7707252 XLEVFWFMAFNDJI-JKSUJKDBSA-N 395.430 4.167 0 40 GIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1=O 7928249 WGRDFSXUDWGKMA-GFCCVEGCSA-N 393.270 4.384 0 40 GIAB COc1ccc(OC)c(C[C@H]2SC(=O)N(c3ccccc3Cl)C2=O)c1 8114532 XPHGRDLKILNIOR-MRXNPFEDSA-N 377.849 4.168 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CC(=O)N4C)cs2)cc1 8297061 NUTCCOIECSHLGW-UHFFFAOYSA-N 391.496 4.073 0 40 GIAB Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccccc2)C1 8297457 NKCZOGSIELBTDR-RBUKOAKNSA-N 399.494 4.475 0 40 GIAB biogenic,in-vitro CCOc1cc(CNn2c(CC)n[nH]c2=S)ccc1OCc1cccs1 8339176 AAZBBQHZYXWRKZ-UHFFFAOYSA-N 390.534 4.286 0 40 GIAB CC(C)c1ccccc1OCC(=O)Nc1cc(Cl)ccc1N1CCOCC1 8391334 UJYNEPJPBFEHLJ-UHFFFAOYSA-N 388.895 4.318 0 40 GIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1 8473809 VYZGMSNEDWXMHC-KRWDZBQOSA-N 391.496 4.419 0 40 GIAB O=C(Nc1nc(-c2ccc(Br)cc2)ns1)c1ccc(F)cc1 8654855 HILKPWNEWHCWPQ-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB O=C(O)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 8732490 WXJXVKSZCPGDTQ-GFCCVEGCSA-N 380.227 4.010 0 40 GIAB Cc1csc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)n1 9087055 YPDJGBJCHFRNPV-UHFFFAOYSA-N 383.317 4.114 0 40 GIAB CCn1nnc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc21 9867868 CONVAFNESCPRCK-QGZVFWFLSA-N 377.473 4.038 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 11945995 GVYDLXXOZDLHJS-UHFFFAOYSA-N 381.520 4.116 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)CC1 11949593 MZWPPNZJQUHINE-UHFFFAOYSA-N 392.528 4.204 0 40 GIAB COc1ccc(-c2nsc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)n2)cc1 12111356 YSRTWGYPIBRZDD-CQSZACIVSA-N 383.473 4.237 0 40 GIAB Cc1ccc(C(=O)NCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 12786525 YBKGIRSKTUUMHY-UHFFFAOYSA-N 399.903 4.064 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3ccccc3N3CCCC3=O)c2)cs1 12936375 ABRQPEQTHIUUFJ-UHFFFAOYSA-N 377.469 4.498 0 40 GIAB COc1ccc(CNC(=O)c2sc(COc3ccc(C)cc3)nc2C)cc1 12997950 IJKISLCEWSASLQ-UHFFFAOYSA-N 382.485 4.278 0 40 GIAB Cc1ccc(NC(=O)c2ccoc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 16226764 ZIRGVTXBJGUYOG-UHFFFAOYSA-N 390.848 4.295 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc(-n2cnnc2)c1 16545323 WYZFUFFRISUSPO-UHFFFAOYSA-N 397.394 4.033 0 40 GIAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccccc3Cl)cc21 17286652 PAQFCHPIFQUEDS-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB C[C@H](NC(=O)CCCc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2 19458805 LVPWZKWVEMHFBV-INIZCTEOSA-N 390.487 4.211 0 40 GIAB Cc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1 21882471 QONQDAFEWCAZSK-UHFFFAOYSA-N 395.528 4.442 0 40 GIAB O=C(COc1ccc(F)cc1F)N1N=C(c2cccs2)C[C@H]1c1ccco1 23043312 DJLHDHMNHPYUBO-HNNXBMFYSA-N 388.395 4.376 0 40 GIAB O=C1C[C@H](c2nc(-c3cccs3)no2)CN1Cc1ccc(C(F)(F)F)cc1 23114831 GVHVULMKPLBQFQ-LBPRGKRZSA-N 393.390 4.333 0 40 GIAB Fc1ccccc1CSc1nnc(N2CCN(c3ccccc3)CC2)s1 23140073 NSJCMLQHNZNFAV-UHFFFAOYSA-N 386.521 4.296 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@@H](C)[C@H]1CCCO1 23196275 YKSQSIDYMRTPGB-SCLBCKFNSA-N 389.293 4.117 0 40 GIAB Cc1ccc([C@@H](NCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)C2CC2)cc1 24761807 XKYSRLOFELAHHV-HSZRJFAPSA-N 392.478 4.308 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Nc2ccc(OC(F)(F)F)cc2)cc1OC 25214116 BDGQPLLQHWDBAU-LLVKDONJSA-N 384.354 4.042 0 40 GIAB O=C(c1cccc(Cl)c1)N1CCN(Cc2coc(-c3ccc(F)cc3)n2)CC1 25378737 BNEUABLXHDUANT-UHFFFAOYSA-N 399.853 4.092 0 40 GIAB CCCOc1ccccc1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)ns1 27662360 MRNKZGSVIMNZTI-UHFFFAOYSA-N 399.472 4.263 0 40 GIAB O=C([C@@H]1CC(=O)N(c2ccccc2Cl)C1)N1CC=C(c2ccccc2)CC1 31110734 ZEBYYYFYNCKQFL-GOSISDBHSA-N 380.875 4.009 0 40 GIAB O=C(NC[C@H](O)c1ccc(F)cc1F)c1ccc(SC(F)(F)F)cc1 31307486 WOFMJWKZRWUWKL-AWEZNQCLSA-N 377.334 4.040 0 40 GIAB CCOC(=O)c1ccoc1CSc1nc2cc(Cl)ccc2n1CCOC 32672273 WLWYODLWLAEZLR-UHFFFAOYSA-N 394.880 4.398 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc(-n4cc(Br)cn4)cc3)ccc2o1 32804890 KZZSUMVODDNZCB-UHFFFAOYSA-N 397.232 4.337 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)c3c[nH]c4ccccc34)c12 32869365 BPUKMWVNPVZXCM-LBPRGKRZSA-N 389.411 4.318 0 40 GIAB COc1ccc(CN2C(=O)/C(=C/c3ccccc3OC)c3ccccc3C2=O)cc1 33721632 OPIYYXZJWMXAMS-PXLXIMEGSA-N 399.446 4.427 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2nc(C(C)C)cs2)cs1 40131887 ARLMYESLLKLKQL-UHFFFAOYSA-N 390.490 4.058 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2c(F)cccc2F)c(OC)c1 40283112 ZVZQOKFBVSVSBT-LBPRGKRZSA-N 385.370 4.291 0 40 GIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCC(F)(F)F)[C@H]2c2cccs2)cc1 44197086 YESUDAZHYALQSA-PBHICJAKSA-N 396.434 4.219 0 40 GIAB O=C(c1cc(-c2cccc3ccccc23)[nH]n1)N1CCC(N2CCCCC2)CC1 44838717 VEXQNPALRHAACZ-UHFFFAOYSA-N 388.515 4.320 0 40 GIAB CN(CC(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1)C(=O)c1cccs1 48344209 HOZAKLFXQFZVGJ-MRXNPFEDSA-N 376.497 4.253 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)Nc2ccccc2-n2cccn2)cc1 48345782 CXNPYIJBAUIRTA-UHFFFAOYSA-N 377.492 4.036 0 40 GIAB CCc1cccc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)c1 49004931 QBIPOFHAJDLBGT-UHFFFAOYSA-N 392.528 4.433 0 40 GIAB Cc1ccc(NC(=O)CN2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)cc1 49403254 MMJNAQRRQZVHOC-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB Cc1c(C(=O)Nc2ccc(OC(F)F)c(F)c2)cnn1-c1ccccc1F 55542675 VSHZWIKATNMLKO-UHFFFAOYSA-N 379.313 4.313 0 40 GIAB CCOc1ccccc1-c1noc(CN2CCN(c3ccccc3Cl)CC2)n1 57383431 SKKYDZXZOFBTSS-UHFFFAOYSA-N 398.894 4.111 0 40 GIAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)COc1ccc(F)cc1 58014416 JKOBZWUZDPWFST-MRXNPFEDSA-N 384.451 4.166 0 40 GIAB Cc1cccc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)c1C 58315762 IQDQITZSRDUDEC-KRWDZBQOSA-N 375.513 4.414 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)O 58354936 AKTPJENWGRGXBG-UHFFFAOYSA-N 399.799 4.228 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2ccc(C)cc2)nc1 59287719 IGRRFVQINZOQPZ-UHFFFAOYSA-N 396.468 4.228 0 40 GIAB COc1cccc([C@H](CNC(=O)N(Cc2ccsc2)C2CC2)N2CCCC2)c1 67695429 QKLJTNMQWBZBSC-NRFANRHFSA-N 399.560 4.268 0 40 GIAB O=C(NCc1cccnc1N1CCCCC1)c1ccc(Oc2cccnc2)cc1 68911857 KTSXUTZOEGICIT-UHFFFAOYSA-N 388.471 4.189 0 40 GIAB FC(F)(F)Oc1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1 71760947 BHCSERQRFUNMRI-UHFFFAOYSA-N 397.422 4.231 0 40 GIAB Cc1nnc(N2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc12 72352342 KEUXNVQGIXUTBY-AWEZNQCLSA-N 388.496 4.246 0 40 GIAB CCCc1nc(NC(=O)[C@]23CCC(=O)N2c2ccccc2S3)sc1CC 84758815 IUYCLZMBNISHBF-LJQANCHMSA-N 387.530 4.226 0 40 GIAB Cc1ccnc([C@H](NC(=O)Cc2csc(-c3ccccc3Cl)n2)C2CC2)n1 89701891 RUJIYOLCUJRHQE-GOSISDBHSA-N 398.919 4.372 0 40 GIAB O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)NCc1cccs1 90607156 XUBOUJKOPDYLSA-UHFFFAOYSA-N 381.505 4.121 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482323 JSIBZUYOVMXCDF-CYBMUJFWSA-N 385.851 4.036 0 40 GIAB CCCC[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 95483659 MMPNJVSWEOJWGD-QRVBRYPASA-N 384.863 4.209 0 40 GIAB Cc1nc(Cl)c(C)c(NNC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)n1 95992829 DEOMXUDISGUJKF-UHFFFAOYSA-N 393.834 4.168 0 40 GIAB O=C(NCC1(Sc2ccccc2)CCOCC1)c1cc(-c2ccco2)on1 96331042 JBXDCPLRDBGKNN-UHFFFAOYSA-N 384.457 4.006 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1Cl 98072983 ITYNUVKHYPFZNB-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB CC[C@@H](/N=c1/cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O 100157640 MSOJOKQYWZTZTD-VKQKCINQSA-N 381.428 4.189 0 40 GIAB CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)C(=O)N2 102145440 VIDIRRRPTLEKFH-LJQANCHMSA-N 394.862 4.277 0 40 GIAB C[C@@H]1[C@@H](NC(=O)CSc2ncnc3sc4c(c23)CCC4)CCC[C@H]1C 102178623 UTVGMOZNWCSKQH-DYEKYZERSA-N 375.563 4.213 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)o2)c(C)c1Cl 102618246 YDBJRQMQCZUWJL-DUUDNCRHSA-N 375.900 4.349 0 40 GIAB O=C1O[C@@]2(CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c2ccccc21 206770479 MLIDJIIRYPKNDT-LJQANCHMSA-N 390.361 4.399 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207016961 VXOHBSGWFDVGDR-AWEZNQCLSA-N 398.488 4.293 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222783682 LLXDWMYPZKYYOR-LJQANCHMSA-N 380.532 4.178 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1 223026039 ZNVSHRBJUYNNOQ-VQTJNVASSA-N 397.475 4.100 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223093176 KCUCQKGEVDHTCR-SFHVURJKSA-N 384.495 4.010 0 40 GIAB Cc1cc(C)cc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223132720 QTYPALUMOIRKFH-FQEVSTJZSA-N 394.559 4.220 0 40 GIAB S=C(Nc1ncc(Br)cc1Br)NC1CCCCC1 224036623 AMEYOTWENUKKFN-UHFFFAOYSA-N 393.148 4.226 0 40 GIAB O=C(NCCSC1CCCCC1)c1cccc(I)c1 224961653 PXAPEEQTQLHVFS-UHFFFAOYSA-N 389.302 4.087 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)COc1ccc3c(c1)CCCC3)CC(C)(C)O2 225383454 DJMHESRMWVNGGA-NRFANRHFSA-N 395.499 4.371 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225528750 IGEYWKFRMKCYBK-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB O=C(NC[C@H](O)c1csc2ccccc12)c1ccc(OC(F)(F)F)cc1 225694099 NQGQFUKJJDXVBO-HNNXBMFYSA-N 381.375 4.263 0 40 GIAB COc1cccc(-c2nnsc2C(=O)NCc2ccc(Cl)cc2Cl)c1 225764804 ADXYCOHQQBYEDL-UHFFFAOYSA-N 394.283 4.451 0 40 GIAB CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225886502 QOKQGIHQOWLDSG-UHFFFAOYSA-N 385.537 4.346 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1OC 226092477 LYHQRZFWUCZKHC-UHFFFAOYSA-N 381.432 4.053 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257240688 HURVEXUMYWOBAT-LJQANCHMSA-N 377.444 4.036 0 40 GIAB O=C(COc1cccc(F)c1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257325633 WTTLAUZOCQWNMT-SFHVURJKSA-N 394.446 4.190 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@H]2C1 408686068 RXLMAFPMKDSTJZ-UXHICEINSA-N 388.467 4.401 0 40 GIAB Cc1ccc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408714457 RDWHHWBQYMPQDU-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB CCOCc1ccc(NC(=O)N(C)C[C@H]2CCN(Cc3ccccc3)C2)cc1 438866262 TVNQDOHERIJLSQ-OAQYLSRUSA-N 381.520 4.209 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@H]3C[C@]34CCOC4)n2)cc1 554790435 HNCVKHWCXGCMNX-UTKZUKDTSA-N 376.416 4.275 0 40 GIAB CC(C)c1ccc2occ(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2c1 557357913 UFKTWWBCRUDJNV-LJQANCHMSA-N 398.528 4.421 0 40 GIAB NCc1cn([C@@H]2CCCN(Cc3c(Cl)cccc3Oc3ccccc3)C2)nn1 560980785 FEAJIQZQNPVYDI-QGZVFWFLSA-N 397.910 4.020 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(-c2cccs2)o1 575608935 MBZTTYIYJJEYGC-UHFFFAOYSA-N 381.432 4.478 0 40 GIAB O=C1CCc2cc(NC(=O)N3CC[C@H](C(F)(F)F)C4(CCOCC4)C3)ccc21 577359292 RJHALZQQOCEWIO-KRWDZBQOSA-N 396.409 4.028 0 40 GIAB C[C@H](NCc1cc(-c2ccccc2)on1)c1cc(F)ccc1N1CCC(O)CC1 585081605 ROKCYKDUDFHQTC-INIZCTEOSA-N 395.478 4.293 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccco1)c1cccs1 585146835 YBGOWCFIQNOSQN-OAHLLOKOSA-N 391.514 4.077 0 40 GIAB O[C@@H]1[C@@H](NCCc2ccccc2Cl)CCC[C@H]1Oc1cccc(Cl)c1 585290364 VFQIDJPXNRIAOK-XUVXKRRUSA-N 380.315 4.487 0 40 GIAB O=C(NCCc1csc(-c2ccccc2)n1)c1cc(C(F)(F)F)ccn1 1630407534 LRUYSQKAERSGBZ-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)cc1)C1(c2ccc(F)cc2)CC1 1775977047 FRQUQXMJLBDBLJ-LJQANCHMSA-N 381.472 4.436 0 40 GIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C[C@@H]1O 2332242599 CECSNFRJLAUECL-TXKCWOHGSA-N 397.469 4.067 0 40 GIAB O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1 537848 MTCMTKNMZCPKLX-UHFFFAOYSA-N 375.472 4.167 0 40 GIAB in-man CCOc1ccccc1NC(=S)NC(=O)c1ccc(C)c(Br)c1 1004125 PPFWQZGQDBJCHT-UHFFFAOYSA-N 393.306 4.283 0 40 GIAB COc1cc(OC)cc(-c2cc3nc(C)cc(N4C[C@@H](C)C[C@H](C)C4)n3n2)c1 1340790 KEFOUDLZSOLTGP-GJZGRUSLSA-N 380.492 4.204 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@H]1CCCO1 2426731 HQVRHKMAEOFWBN-BEFAXECRSA-N 395.842 4.171 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(NC[C@@H]4CCCO4)c23)CO1 2433326 ISSXYCDZCOYLAZ-BBATYDOGSA-N 379.551 4.246 0 40 GIAB Cc1cc(NC(=O)N2CCN(c3ccccc3F)CC2)ccc1Br 2513673 LLXXXIUXWKQREB-UHFFFAOYSA-N 392.272 4.251 0 40 GIAB O=C(Nc1ccc(O)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582947 WMDSGFKGGTXFOZ-UHFFFAOYSA-N 375.380 4.451 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)NC(c1ccccc1)c1ccccc1 2643545 MXFPCEHVIJZJGS-UHFFFAOYSA-N 398.462 4.159 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)c1 3260917 BYFNEYLFISKYEX-IBGZPJMESA-N 379.437 4.488 0 40 GIAB Cc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 3363422 WXYMMTZOEIEPKH-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc2[nH]c3ccccc3n12 4268475 LOMMMMMIZPLNCN-LBPRGKRZSA-N 375.457 4.364 0 40 GIAB COCCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(C)cc1 4679408 FDMNVCOVQJIIII-UHFFFAOYSA-N 379.460 4.236 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 5897332 GPEPUVXOESQVKR-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)c1 6515738 FEVILOMDJCZKBR-UHFFFAOYSA-N 383.517 4.058 0 40 GIAB O=C(c1cnn(-c2ccccc2)n1)N1CCCC[C@H]1c1nc2ccccc2s1 8076249 QHVVHLUQZFFCPL-SFHVURJKSA-N 389.484 4.244 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 8230826 KWBLPBXXXNWPMZ-AWEZNQCLSA-N 399.372 4.245 0 40 GIAB CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2C1 9034904 AWAVMIDHWSYWJX-UHFFFAOYSA-N 384.479 4.439 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2Oc2ccccc21 9134491 JAXKFGUJFOSXCO-UHFFFAOYSA-N 388.379 4.050 0 40 GIAB Cc1ccc(C)n1-c1nc2ccc(C(=O)NC[C@H](O)c3ccccc3)cc2s1 9484692 FATWOZORCPCLAX-IBGZPJMESA-N 391.496 4.167 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(F)c(F)c1 10511119 CVAYFRFYHDJDFB-UHFFFAOYSA-N 380.398 4.349 0 40 GIAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc2cccnc12 10913847 IFWHQCNVACIFKR-UHFFFAOYSA-N 397.434 4.396 0 40 GIAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl 11475057 NZCUZZYRHRJXFN-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB Cc1cccc(NC(=O)CSc2ccc(NC(=O)c3cccs3)nn2)c1C 11739357 BDULXBSZTDNDJL-UHFFFAOYSA-N 398.513 4.138 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)c3ccncc3)CC2)nc2ccc(F)cn12 12087478 LEZKATISEHJJOM-UHFFFAOYSA-N 395.482 4.099 0 40 GIAB O=C(N[C@H](c1nccs1)C1CCN(CC2CCCCC2)CC1)c1ccccn1 12365702 QXNSJCXGICAULT-FQEVSTJZSA-N 398.576 4.302 0 40 GIAB COc1ccc(Oc2cc(N[C@H](C)C(=O)Nc3cc(C)on3)ccc2OC)cc1 12556246 XPMZLRCTBZJKID-CQSZACIVSA-N 397.431 4.232 0 40 GIAB Cc1cccc(-n2ccnc2S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)c1 12556616 NHJPZPMQBMFKIQ-MRXNPFEDSA-N 383.492 4.459 0 40 GIAB O=C(NCc1ccc(OC(F)(F)F)cc1)c1c[nH]c(=S)n1-c1ccccc1 12562760 ZHUMWYLPZFKWFK-UHFFFAOYSA-N 393.390 4.363 0 40 GIAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1 12653989 LUINUXAJMRCNOZ-UHFFFAOYSA-N 397.434 4.401 0 40 GIAB COc1cccc(C(=O)NCC(=O)Nc2ccccc2Oc2ccc(C)cc2)c1 12791854 MGHUOYUGMHGRLD-UHFFFAOYSA-N 390.439 4.164 0 40 GIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ccc(F)cc1 12878583 HGGSDLMRIVEFMN-UHFFFAOYSA-N 376.859 4.207 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccco2)CC1)c1ccc2ccccc2c1 12913445 ZTNLCBDBTDQKOB-MRXNPFEDSA-N 376.456 4.162 0 40 GIAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccccc1Oc1ccccc1 13011450 UWGOSHXJTKZVIT-UHFFFAOYSA-N 388.423 4.233 0 40 GIAB Cc1ccccc1N1C[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)CC1=O 13999519 RLUBXLQNEDLIMC-QFIPXVFZSA-N 398.506 4.296 0 40 GIAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 14121452 CIRIHNBYMHIPJZ-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)C1CCN(c2nc3ccccc3o2)CC1 14245811 SLZMWGAMECKESX-CYBMUJFWSA-N 395.425 4.234 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(=O)oc3cc(C)ccc23)c1 15518394 SOJGSXFXQBWUFR-HXUWFJFHSA-N 379.456 4.456 0 40 GIAB COc1ccc(N(Cc2cccnc2)C(=O)Cc2ccc3c(c2)C[C@H](C)O3)cc1 19498065 GDDZKUFAZVFTIV-KRWDZBQOSA-N 388.467 4.190 0 40 GIAB CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccc(F)cc3)CC[C@H]21 19499194 QOVWMQABLNELAN-YPAWHYETSA-N 384.470 4.191 0 40 GIAB CCCC(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC)C1 19501203 GSLPLUBCJKWSNA-JOCHJYFZSA-N 384.545 4.113 0 40 GIAB COc1cccc(CN(Cc2ccc(N3CCCC3=O)cc2)C[C@H]2CCCO2)c1 19564650 MLVVJFADVZUJJW-HSZRJFAPSA-N 394.515 4.003 0 40 GIAB Cc1ccc(-c2nn([C@H](C)C(=O)Nc3ccccc3)c(=O)c3c2CCCC3)cc1 20095737 CTUFSWAAJVMSRG-QGZVFWFLSA-N 387.483 4.297 0 40 GIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 20152050 UUHXCGQCFIVKPF-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1 20293614 UELZICDVVJXDHR-UHFFFAOYSA-N 393.266 4.013 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(CCc1ccc(F)cc1)C3 20426507 GCXDWXCOUNDXJB-UHFFFAOYSA-N 399.849 4.469 0 40 GIAB CCCOc1ccc(OCC(=O)NCCc2ccc(Br)s2)cc1 21552140 RQQBLJKGFUSOGS-UHFFFAOYSA-N 398.322 4.037 0 40 GIAB CN(Cc1ccc(Br)cc1)Cc1nc(-c2ccc(F)cc2)no1 21581265 CAOJZQFKQXFHKI-UHFFFAOYSA-N 376.229 4.270 0 40 GIAB COc1cccc(CNC[C@H](O)c2ccccc2)c1OCc1ccc(F)cc1 22075319 ZUTINSSXCVPLAW-NRFANRHFSA-N 381.447 4.237 0 40 GIAB O=C(CSCc1ccccc1Br)Nc1ccc2c(c1)OCCO2 22700249 UXCTXDPJSRSCTA-UHFFFAOYSA-N 394.290 4.092 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 26935039 JKDBYZNDTXVSQR-INIZCTEOSA-N 392.908 4.181 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)c2ccccc2n1 28235296 VMDXWYHMCNYITD-NSHDSACASA-N 376.382 4.342 0 40 GIAB O=c1c(Nc2ccc(Cl)cc2)nnc(SCc2ccco2)n1-n1cccc1 28536227 ZMKCUXWHPLFPPT-UHFFFAOYSA-N 399.863 4.034 0 40 GIAB O=C(NCCCN1CCc2ccccc21)c1cc(Br)ccc1Cl 29520521 AOLBYUIWLKOTSE-UHFFFAOYSA-N 393.712 4.285 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)[C@H]2CCCc3ccccc32)c1 29883129 LGIHPQRJDIJTPD-IBGZPJMESA-N 392.528 4.078 0 40 GIAB C[C@@H](Oc1ccccc1F)c1nnc(SCc2noc(C(C)(C)C)n2)o1 31710438 IWXSLSSPSUUMHG-SNVBAGLBSA-N 378.429 4.322 0 40 GIAB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccccc4)nc3C)n2)cc1 31813938 JXNAKUJHTKVRFD-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB CSc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 32100920 GHTPNMJJJSDJKE-ZDUSSCGKSA-N 385.880 4.470 0 40 GIAB CCOc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(OC)c3)c2C)cc1 32610113 IBRFPTFEUZPJJB-UHFFFAOYSA-N 379.460 4.208 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(Cl)cc1F 32817300 QCKWPJLBJVKIBQ-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB CC(C)[C@@H](C)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)C1CC1 32825568 SFRMHSHOOOHJHY-GOSISDBHSA-N 393.531 4.064 0 40 GIAB CC(C)[C@H](NC(=O)CSc1nnc(NC(C)(C)C)s1)c1cccs1 32858461 UUNSXUZBWYEQTB-ZDUSSCGKSA-N 384.596 4.416 0 40 GIAB O=[S@](CCSc1nnc(Nc2ccc(F)cc2)s1)c1ccccc1 32933442 OLHCYUYUEOOQPT-DEOSSOPVSA-N 379.507 4.321 0 40 GIAB COc1ccc(-c2nc(-c3nnc(C(F)(F)c4ccccc4)o3)c(N)o2)cc1 35681934 UBYCGDAYKOAKRC-UHFFFAOYSA-N 384.342 4.123 0 40 GIAB Cc1ccc(NC(=O)CC[C@H]2N=C(O)N([C@@H](C)c3ccccc3)C2=O)cc1Cl 36589728 WMFRIWNTGDJIOB-KBXCAEBGSA-N 399.878 4.253 0 40 GIAB COc1ccc2[nH]cc([C@H](O)CN3CCC[C@H](COc4ccccc4F)C3)c2c1 36743794 LXLWQXIHUUKAHK-KSFYIVLOSA-N 398.478 4.140 0 40 GIAB O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cc(-c2cccs2)n[nH]1 38735854 PZFQOEKZOIXARR-UHFFFAOYSA-N 393.497 4.360 0 40 GIAB CCN(CC)[C@H](CNC(=O)Nc1ccccc1N1CCCC1)c1ccccc1 40103778 PMFOGSIQWFLUQD-JOCHJYFZSA-N 380.536 4.491 0 40 GIAB CCC(CC)[C@@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccs1 40157013 DKJVVPDDJVYEOE-HXUWFJFHSA-N 398.528 4.418 0 40 GIAB COc1cccc(CN2CCC(NC(=O)Nc3cccc4cnccc34)CC2)c1 48051209 VGYAIMPHQIXNMS-UHFFFAOYSA-N 390.487 4.030 0 40 GIAB Cc1ccc(-n2ncc(N(C)Cc3c(C)noc3C)c(Cl)c2=O)cc1Cl 51916159 AKEWLTVTJFOFSJ-UHFFFAOYSA-N 393.274 4.089 0 40 GIAB CCCCOc1ccc(NC(=O)CN2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 57720113 OYNFLOAXQMPSGD-HXUWFJFHSA-N 395.547 4.323 0 40 GIAB O=C(Cc1csc(Cc2ccc(F)cc2)n1)Nc1ccc2oc(=O)ccc2c1 65556504 SYPVBILKJRCWAG-UHFFFAOYSA-N 394.427 4.161 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)cc(F)c1 67298104 DUAZVNFLYSJSQA-NKFKGCMQSA-N 399.378 4.358 0 40 GIAB COc1ccc(OC)c(-c2cc(-c3ccc(Br)cc3)nc(N)n2)c1 71977658 TXFAPLZSWHKXQT-UHFFFAOYSA-N 386.249 4.173 0 40 GIAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)c4cccnc4)c(C)c3s2)n1 72228749 KRXDBCNBCMLKHU-UHFFFAOYSA-N 377.473 4.363 0 40 GIAB CC[C@@H]1Oc2ccc([C@@H](O)c3ccco3)cc2N(Cc2cccc(OC)c2)C1=O 72343094 SXSFKXBRNPBPNR-SIKLNZKXSA-N 393.439 4.074 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)c(C)cc3O)n[nH]2)c1 72427601 KRBNSRHYDRGISV-UHFFFAOYSA-N 387.823 4.014 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)CS[C@@H]2c1cccc2ccccc12 79493099 CHLBFFFHUNNHQT-HXUWFJFHSA-N 395.484 4.332 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)Cc2coc3cc(C)c(Cl)cc23)cc1 80343864 ZHDMGIMCDLRINV-UHFFFAOYSA-N 384.863 4.391 0 40 GIAB CN(c1ccccc1)c1ccccc1C(=O)Nc1cc(CSCCO)ccn1 97032045 ABXLFOOMAVYMQK-UHFFFAOYSA-N 393.512 4.327 0 40 GIAB O=C(COc1ccccc1O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 98079862 UBMXFZHLSLIQKH-UHFFFAOYSA-N 380.366 4.029 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@H]2c2cccc(O)c2)C[C@H](c2cccs2)C1 102752579 VDAFZCSEAJJCCR-GTNSWQLSSA-N 380.429 4.466 0 40 GIAB CC[C@H](OC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C(=O)c1ccccc1 106371219 GCJMATVTKLAZOI-KRWDZBQOSA-N 389.835 4.125 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 136695464 WFOBGNKUQATBFL-YSGRDPCXSA-N 390.483 4.427 0 40 GIAB CSc1ccc(CCC(=O)NC[C@@H]2CCCN2c2nc3ccccc3o2)cc1 206772883 KTLIUDUMULXYOX-KRWDZBQOSA-N 395.528 4.268 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223084621 MQVAHGSSHJARJU-NRFANRHFSA-N 394.559 4.488 0 40 GIAB CCOc1ccc(CCC(=O)Nc2nnc(SCC)s2)cc1OCC 223382098 ZSZIXQPVPMNOKB-UHFFFAOYSA-N 381.523 4.019 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CN2CCCC2)cc1 223696767 DFFOIJMGUJLKDW-UHFFFAOYSA-N 380.532 4.389 0 40 GIAB CCc1ccc(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 224331882 NCCLIGQSJSUWDF-UHFFFAOYSA-N 380.532 4.290 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 224774073 VGXQIBORIQUVPZ-UHFFFAOYSA-N 396.559 4.280 0 40 GIAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 225129122 MYAVYIBMYFYTPC-UHFFFAOYSA-N 376.865 4.315 0 40 GIAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(C)c1C 225531970 IVLSFIQXLGKWNI-UHFFFAOYSA-N 381.497 4.380 0 40 GIAB COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1C 225620759 WPIUEBKKTYMCQC-UHFFFAOYSA-N 385.514 4.329 0 40 GIAB Cc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@]3(O)CCCC[C@H]3C2)c1C 247967169 RCHIUCZXGJVPHX-HTAPYJJXSA-N 380.492 4.046 0 40 GIAB C[C@H](CN1CCC[C@H]([C@@H](NC(=O)C2CC2)c2ccccn2)C1)c1ccccc1 248139691 BIKSJRSBRCTGDK-RZFNWQHOSA-N 377.532 4.165 0 40 GIAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)C)cc3n2)cc1 408619887 IERMDMQMXUQLBF-UHFFFAOYSA-N 395.532 4.232 0 40 GIAB CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409235039 YLNPKQYCQJWGGH-CXUHLZMHSA-N 391.254 4.485 0 40 GIAB Cc1c(NC(=O)N2CCCN3c4ccccc4C[C@H]3C2)cccc1-c1ncco1 516724185 NIKUNWUCWIXLQQ-SFHVURJKSA-N 388.471 4.319 0 40 GIAB CN(C(=O)c1cn(C)nc1[C@H]1CCOC1)c1ccc2c(c1)oc1ccccc12 570596003 JDYAERWLDYGMOJ-AWEZNQCLSA-N 375.428 4.100 0 40 GIAB CCOc1cc2nn(-c3ccc(C(C)(C)C)cc3)nc2c(Br)c1N 575415016 INYRUOHRBFDECC-UHFFFAOYSA-N 389.297 4.461 0 40 GIAB Cc1ccsc1CN1CCc2nc(C(=O)NCc3ccccc3)sc2CC1 1204019631 MCNAGVLPUYGDAI-UHFFFAOYSA-N 397.569 4.044 0 40 GIAB C[C@H]1CN(C)C[C@@H](c2nc(-c3ccc(Oc4ccc(F)c(F)c4)cc3)no2)O1 1615622387 NATHGPPWJFANCI-SGTLLEGYSA-N 387.386 4.199 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2c(F)cncc2F)CN1c1cccc(F)c1 2037988500 OQDJAGCVCBOZRX-OAQYLSRUSA-N 389.421 4.163 0 40 GIAB Cc1csc(C(=O)N2CCC[C@@]3(CCCN(Cc4cccc(C)n4)C3)C2)c1 2056223725 CETFJGZPWPZTJP-JOCHJYFZSA-N 383.561 4.278 0 40 GIAB COc1ccccc1NC(=O)c1cc(Br)ccc1Br 683075 BSVWSUIJLCLESL-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 826173 FXNZPCSITFKPRN-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n12 877082 MIOWQGGVOGARLU-HZPDHXFCSA-N 382.533 4.381 0 40 GIAB Cc1ccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1C 1786167 SMXWYOLCXXFNCF-UHFFFAOYSA-N 375.255 4.388 0 40 GIAB O=C(c1ccco1)N1CCN(CCCCOc2cccc3ccccc23)CC1 2286868 RVPPAJXVGWAKOL-UHFFFAOYSA-N 378.472 4.050 0 40 GIAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c(c2=O)SCC3)cc1 2719797 WIBKHOYZCXOTMC-UHFFFAOYSA-N 394.521 4.164 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725358 QVCMHKADRVMXCA-OAHLLOKOSA-N 394.683 4.427 0 40 GIAB Cc1sc2c(c1Cc1ccc3c(c1)OCO3)c(=O)nc1n2Cc2ccccc2-1 3251611 FYMOCZKVUVDSMX-UHFFFAOYSA-N 388.448 4.115 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl 3269156 CQZBRCYLAAYRAE-CABZTGNLSA-N 378.683 4.499 0 40 GIAB CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 3385483 UBLMNWWASOVBLT-UHFFFAOYSA-N 378.501 4.290 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@@H]1CCCCC1=O 3452835 NGAITQINALJKGN-SXSDINLZSA-N 376.815 4.041 0 40 GIAB CCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC 3999934 DRASIYOAYCOXBL-XIQMRYHBSA-N 392.499 4.121 0 40 GIAB biogenic CCCCN1C(=O)[C@@](O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21 4123018 YIMYZKLKJAXMPP-XMMPIXPASA-N 388.467 4.085 0 40 GIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc2ccccc12 4790960 APLVMFXIQLGMIG-UHFFFAOYSA-N 394.525 4.351 0 40 GIAB Cc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1 5002111 BFYQIMFADKQINP-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB Cc1ccc(N2C[C@@H](NC(=O)C3c4ccccc4Oc4ccccc43)CC2=O)cc1 5194046 CZQALCBITSXQNF-KRWDZBQOSA-N 398.462 4.154 0 40 GIAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)o2)[C@@H]1C 5324596 LSELYNHNNZHEKN-VPWBDBDCSA-N 377.485 4.297 0 40 GIAB O=C([C@@H](SC1=Nc2ccccc2CS1)c1ccccc1)N1CCOCC1 5325728 VASPVNFYKSIIIQ-SFHVURJKSA-N 384.526 4.254 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1C 6144158 HWPXYDQLRRNIRH-LLVKDONJSA-N 387.530 4.234 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)c1 6553318 AWIDKEMHUXFNEH-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)CC2 6566722 JDMPSXRZUONYCN-UHFFFAOYSA-N 380.271 4.138 0 40 GIAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1 6596375 UVVDSIFWGUJTLF-UHCBGPFTSA-N 386.561 4.293 0 40 GIAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 7129491 LTQVQVMCXILTMT-RYUDHWBXSA-N 379.551 4.176 0 40 GIAB Cc1cc(C)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c(C)c1 7651718 XDCCQLYZGNFKCC-UHFFFAOYSA-N 375.472 4.300 0 40 GIAB O=C(c1cnc2ccccc2n1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 7784782 SQMZQBWLRWSSDQ-AWEZNQCLSA-N 390.468 4.065 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 7903632 GWSHCKNLDSPGMZ-PXRHCINRSA-N 386.565 4.056 0 40 GIAB O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2 8297492 NVWAUBMTAFGTEE-FXAWDEMLSA-N 382.548 4.422 0 40 GIAB biogenic,in-vitro CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3o2)cc1 8572449 AQZPTVNMACUXFT-CQSZACIVSA-N 379.412 4.456 0 40 GIAB CCOc1cc(C=O)ccc1OCCCSc1nnc(-c2ccccc2)n1C 8731716 FYQLBJYORHCNLL-UHFFFAOYSA-N 397.500 4.255 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1 9637874 BPHJJVPQQKZIEW-DEOSSOPVSA-N 397.478 4.372 0 40 GIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2ccc(F)cc2)nc1 10199161 OESMDZSPMFVKOC-UHFFFAOYSA-N 394.537 4.466 0 40 GIAB O=C(CSCc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1 10609351 OUZSECADMNFPFL-UHFFFAOYSA-N 379.485 4.487 0 40 GIAB CC(C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C(C)C)cs1 12220025 GERJTONWKIVFGY-UHFFFAOYSA-N 385.533 4.364 0 40 GIAB Cc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2)CCC3 12296580 ZMYNQDCJYIIHHJ-IBGZPJMESA-N 389.451 4.363 0 40 GIAB biogenic Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2ccccn2)n1 12338008 XBNAQMSQVOLHHX-UHFFFAOYSA-N 395.466 4.085 0 40 GIAB C[C@](CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1)(C(=O)O)c1ccccc1 12517519 KOTKSGRRODTFGU-XMMPIXPASA-N 399.450 4.397 0 40 GIAB CC(C)c1noc([C@H](C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)n1 12944547 MPFMXBPFGCRDNK-NSHDSACASA-N 384.440 4.314 0 40 GIAB C[C@@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)NC[C@H]1CCCO1 14246981 MVHZSXRMKXVASY-RHSMWYFYSA-N 382.485 4.026 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Br)cc1 14423992 REUOPMAQZTURGQ-UHFFFAOYSA-N 387.277 4.374 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc21 15867626 RSJXRKQSUKKQDF-UHFFFAOYSA-N 399.516 4.283 0 40 GIAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)c(C)o2)cc1 16991577 DOVPQJGCSWJZRM-UHFFFAOYSA-N 393.468 4.198 0 40 GIAB CCn1cc(CN2CCC[C@H](c3ccc(Cc4cccc(F)c4)cn3)C2)cn1 19690366 DFDGZOIVBWFCOT-NRFANRHFSA-N 378.495 4.408 0 40 GIAB O=C(C1CCCC1)N1CCC([C@@H]2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1 19696290 WJIRAWJZWHISGU-QFIPXVFZSA-N 398.522 4.159 0 40 GIAB CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2C1 19715630 WPIIBHSHRYMOHR-OAHLLOKOSA-N 396.466 4.462 0 40 GIAB Cc1nccn1[C@@H](C(=O)NCC1(c2ccccc2Cl)CC1)c1ccccc1 19718828 VWMBOUFKGGKPHP-HXUWFJFHSA-N 379.891 4.282 0 40 GIAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1 20106441 NRRJZAQOJONNMW-KRWDZBQOSA-N 380.488 4.452 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 20484386 APWHMPVXVCKXSC-KRWDZBQOSA-N 380.488 4.348 0 40 GIAB O=C(Cc1ccccc1Cl)OCc1cc(-c2ccc3c(c2)OCCO3)on1 22769118 DTTNUJNEJGIJKO-UHFFFAOYSA-N 385.803 4.052 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(-n2cnc3ccccc3c2=O)cc1 24829316 GIXBTMYRRRHCHG-UHFFFAOYSA-N 381.435 4.127 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(OC)c(OC)c2)cc1Br 24833488 WNPBJEBUJCZATO-UHFFFAOYSA-N 394.265 4.046 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)N1CCC(c2nc3ccccc3o2)CC1 27663410 NFEHQMAOWJBBLT-OAHLLOKOSA-N 380.444 4.010 0 40 GIAB Cc1cc(C)c2oc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)cc(=O)c2c1 27795147 ZWNCTSOJJKMSRW-INIZCTEOSA-N 397.496 4.293 0 40 GIAB Cc1c(C(=O)N(C)Cc2cccs2)cnn1-c1ccc(Br)cc1 31347873 HCKPOYFXDLHYRT-UHFFFAOYSA-N 390.306 4.277 0 40 GIAB C[C@@H](Oc1ccccc1Br)C(=O)Nc1cc(-c2ccccc2)n[nH]1 32501695 ORHDQZISTPSUHG-GFCCVEGCSA-N 386.249 4.245 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc(N)c3ccsc3n2)c(Cl)c1 32841118 WYGRBLKOYINRSJ-UHFFFAOYSA-N 378.910 4.275 0 40 GIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(CC)cc2)CC1 33730609 ULEFLLHYANTJDA-UHFFFAOYSA-N 399.922 4.213 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC[C@H](C)C3)c(O)n2n1 36104767 RBVJPJMIIFVZRB-ZBEGNZNMSA-N 392.475 4.158 0 40 GIAB CCOc1ccc(N[C@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 36635885 ULTACHDGPULHLC-HNNXBMFYSA-N 379.243 4.136 0 40 GIAB CCn1c2ccccc2c2cc(CN(C)C(=O)C3CCN(C(C)=O)CC3)ccc21 39995716 CSUARNVVPCTNGU-UHFFFAOYSA-N 391.515 4.031 0 40 GIAB COc1cc(NC(=O)N(C)Cc2ccc(SC)cc2)cc(OC)c1OC 40096244 ZKFBGHGGZASYCZ-UHFFFAOYSA-N 376.478 4.098 0 40 GIAB O=C(CSCc1cccs1)NCc1ccnc(OCc2ccccc2)c1 40107509 JQTMPUOCAKONOV-UHFFFAOYSA-N 384.526 4.272 0 40 GIAB COc1ccc(CCc2nc([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)no2)cc1 44421532 NBBOVBSSWKXJML-HNNXBMFYSA-N 397.862 4.037 0 40 GIAB CCCCc1nc(C)c(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)s1 48231194 LRXSUESPPPYYCA-INIZCTEOSA-N 387.505 4.164 0 40 GIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NCCCN1C[C@@H](C)C[C@H](C)C1 48255068 BJNNEJNMKJNPJS-IRXDYDNUSA-N 388.556 4.079 0 40 GIAB O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCc2ccccc2C1 49029666 GNGDNPIPCKFBJR-UHFFFAOYSA-N 384.892 4.063 0 40 GIAB COCCOc1ccc([C@H](C)NC(=O)c2ccc(F)cc2Cl)cc1OC 49158166 ILDCJUYQMQITSI-LBPRGKRZSA-N 381.831 4.004 0 40 GIAB Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1 55945918 GTXWVXYRQNRZSO-WBVHZDCISA-N 382.357 4.198 0 40 GIAB CC(C)[C@H](NC(=O)CN(C)Cc1csc(Br)c1)c1ccccc1 60040677 VCHDYNZYQSQAFZ-SFHVURJKSA-N 395.366 4.456 0 40 GIAB O=C1C[C@H](c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3ccccc3Cl)cc21 64959056 JTXITAVSZZQXQC-CQSZACIVSA-N 392.842 4.193 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2OCc2cscn2)c2c(C)noc2n1 65474525 URYOZATWERJNGZ-UHFFFAOYSA-N 380.429 4.127 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1Cl 65730034 KDWGBPCDIXBOGA-UHFFFAOYSA-N 389.879 4.052 0 40 GIAB C=Cc1ccc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1 67258205 SOXPIIDQHOJQBM-UHFFFAOYSA-N 378.428 4.044 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)N3CCC[C@@H](c4nc(C)no4)C3)cn2)cc1 69031524 QJXQDKOXJJMJBF-MRXNPFEDSA-N 393.447 4.285 0 40 GIAB C[C@H](NC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 70134291 JEQGHFHKOMRYIS-JTQLQIEISA-N 385.632 4.436 0 40 GIAB Cc1cc(Oc2ccc(F)cc2)nc([C@H]2CCCN(C(=O)c3cscn3)C2)n1 72362653 IAVYPKPFQKBRJV-AWEZNQCLSA-N 398.463 4.193 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccccn2)C1 72390571 XHWWIBGQBNXJRN-SANMLTNESA-N 399.538 4.320 0 40 GIAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@@H]1c1ccccc1 85409658 QHKRUOCVCOAMOW-QFIPXVFZSA-N 375.472 4.437 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(Br)c(I)c1 91353290 QIQUEWWFXMMYSG-UHFFFAOYSA-N 398.038 4.401 0 40 GIAB C[C@H](NC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl)c1ccc(-n2ccnn2)cc1 95975203 MFODSSBBXYEKAU-VBNZEHGJSA-N 384.842 4.041 0 40 GIAB COc1cccc(-c2ccc3nc(C4CCN(Cc5ccccn5)CC4)nn3c2)c1 96038227 WFOXLEBFKYZBBX-UHFFFAOYSA-N 399.498 4.180 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)Nc2ncccc2OCC2CCCCC2)cc1 97000342 AFTLGNJZTNHOAJ-UHFFFAOYSA-N 393.487 4.095 0 40 GIAB COc1cccc(-c2nc(C)c(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)s2)c1 98031763 ZLIOQFUWHUSKEL-IEBWSBKVSA-N 399.560 4.121 0 40 GIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100705752 NENICZBEIUETKY-NPMXOYFQSA-N 397.519 4.102 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c1 113962434 AOSKPKOWLXPRAQ-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Nc1nnc(-c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)o1 216816747 DZOSLQXKKCWVDT-UHFFFAOYSA-N 380.629 4.314 0 40 GIAB COc1ccccc1OCC(=O)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219316488 GACKWYUCXFZWMZ-LJQANCHMSA-N 393.455 4.059 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219372511 VDLQEYOYCHHPIG-IBGZPJMESA-N 393.487 4.478 0 40 GIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCCC1=CCCCC1 222979312 NMHQFWUBZFHHCH-GOSISDBHSA-N 386.536 4.219 0 40 GIAB O=C(COc1cccc2c1CCCC2)NCCOc1cccc2ccccc12 223572754 CCDIVFNUKYGUBN-UHFFFAOYSA-N 375.468 4.293 0 40 GIAB Cc1c(Cl)cnc(NC(=S)NCc2ccc(F)cc2)c1Br 223946466 ULDQMZPTNBPHFF-UHFFFAOYSA-N 388.693 4.432 0 40 GIAB CCC[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224031845 UESXTWPAVILVEE-CYBMUJFWSA-N 380.897 4.059 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224166200 ATHMAALFJZVYSN-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCCOC2CCCC2)ccc1Cl 225620387 GSDIAFVESKMDLF-UHFFFAOYSA-N 384.929 4.152 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225711892 IUIBJJPXBXJQDI-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB Cc1cc(NC(=S)NCCCN2C[C@@H](C)C[C@H](C)C2)ccc1Br 225728240 JXHQWLOOAUFRCS-KBPBESRZSA-N 398.414 4.412 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c2nc(NN)sc2c1 226313402 LVPNNMDRXGMFGX-UHFFFAOYSA-N 397.287 4.215 0 40 GIAB COc1cc(CO)cc(Br)c1OC(=O)c1cccc2ccccc12 226364661 SYOBKJDLCRJNSY-UHFFFAOYSA-N 387.229 4.322 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 243238289 KNPGDWUCBLKHNR-CYBMUJFWSA-N 396.796 4.028 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 245225224 PXNNOTNHODLLFS-UGFIEOPBSA-N 381.495 4.112 0 40 GIAB Cc1ccc(C(=O)N2CCCC[C@H]2c2cc[nH]n2)cc1NCc1cccnc1 257214824 CNOCFWAOLRUDKU-NRFANRHFSA-N 375.476 4.093 0 40 GIAB Cc1ncoc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257233463 GPJIXRJZPODPFP-HNNXBMFYSA-N 385.851 4.235 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCCn3ccnc3)c1O)OC2(C)C 257286837 PNHHMYFJMADNBR-KBAYOESNSA-N 397.519 4.100 0 40 GIAB O=C1c2cccn2[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]2N1Cc1cccs1 306130392 JETNDUFLAOUMLD-WOJBJXKFSA-N 397.931 4.285 0 40 GIAB Cc1ccc(CN2CCO[C@@H](c3nnn4cc(-c5ccccc5)ccc34)C2)s1 306140380 URNQEMXSKYNLIC-OAQYLSRUSA-N 390.512 4.340 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408547548 ZQXAQRBIKICVOR-KRWDZBQOSA-N 388.533 4.331 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N[C@H]3C[C@H](c4ccccc4F)C3)cc2)co1 517273742 IYQRLFYYDPHMIL-WKILWMFISA-N 386.448 4.014 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@@H]1CCSc2ccccc21 581814318 CIKQRIBDDQSXHQ-MRXNPFEDSA-N 398.919 4.063 0 40 GIAB O=C(c1cocn1)N1CCC[C@@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1 585138272 AFVHAIDDXPGWJN-OAHLLOKOSA-N 376.338 4.061 0 40 GIAB Cn1cc([C@H]2CN(C(=O)CCc3ccc(F)c(Cl)c3)Cc3ccccc32)cn1 585409724 RLDYKECGKYKSEQ-LJQANCHMSA-N 397.881 4.320 0 40 GIAB CN(CC1=CCCOC1)C(=O)N[C@H]1CCC[C@@H]1c1cccc(C(F)(F)F)c1 664879227 ZJHDXFKCYLCFSN-MSOLQXFVSA-N 382.426 4.330 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cccc(-n3cccc3)c1)CC2 1133094282 WNEZHJULWOEOAE-MRXNPFEDSA-N 376.456 4.254 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1 1326943 KLLPLFWUQVHCJE-UHFFFAOYSA-N 389.908 4.093 0 40 GIAB CN(CCO)c1cc(-c2ccccc2)nc2cc(-c3ccc(Cl)cc3)nn12 1341287 ULKSGBPGOCZVIF-UHFFFAOYSA-N 378.863 4.145 0 40 GIAB Cc1cccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1 2249316 CMCXTJLBFMULFH-UHFFFAOYSA-N 385.471 4.137 0 40 GIAB CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1Br)CSC2 2474929 VIACWXFGVFRFKF-UHFFFAOYSA-N 380.311 4.400 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)cc1 2502432 NFUMMIFUABCHLD-UHFFFAOYSA-N 377.469 4.419 0 40 GIAB O=C(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1ccc(Cl)cc1F 2514750 BXEQHWYSNSOZKP-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB COc1ccccc1/N=c1\oc2ccccc2cc1C(=O)Nc1nccs1 2951256 KHZIPNKRCJTDLY-QOCHGBHMSA-N 377.425 4.383 0 40 GIAB COc1cc(C(=O)Nc2ccc3nc(SC)sc3c2)cc(OC)c1OC 3214149 BGFJZTXLLRWYOS-UHFFFAOYSA-N 390.486 4.296 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2)cc1 4036376 MHYUKLLSABBDBZ-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB COc1ccc(C(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1OC 4129384 NNPRHVXTWCJBSB-UHFFFAOYSA-N 397.456 4.038 0 40 GIAB COCCCNC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 4174040 PUGIAVFYENXJPW-UHFFFAOYSA-N 391.492 4.296 0 40 GIAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccnc2)cc1 4176579 GFIVKVYPDCTGDY-JTHBVZDNSA-N 387.439 4.341 0 40 GIAB Cn1c(C(=O)O[C@H](C(=O)NC2CCCC2)c2ccccc2)cc2sccc21 4966899 XHFCYBPWXIKFQT-IBGZPJMESA-N 382.485 4.197 0 40 GIAB Cc1ccc(Cn2cccc(C(=O)Nc3cccc(Br)c3)c2=O)cc1 5270156 PPJRKNJVZOIUSS-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB CC(C)n1c(S[C@H]2CCOC2=O)nc2scc(-c3cccs3)c2c1=O 5938641 LDIOLGUAOJILLQ-LBPRGKRZSA-N 392.527 4.175 0 40 GIAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 6062004 PMQUURZTNNARHF-UHFFFAOYSA-N 388.634 4.208 0 40 GIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(F)cc3s2)C(C)C)c1 6234376 WQAKMRFQDIKUBS-KRWDZBQOSA-N 385.464 4.137 0 40 GIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cccc(Br)c2)N3)C1 6349164 KIFDWMQURDDGGH-HNNXBMFYSA-N 392.322 4.318 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(OC)c1 6743257 WCVOQTWAUUJQJD-QFIPXVFZSA-N 391.471 4.363 0 40 GIAB Cc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)s1 6781262 XBWDWQVULDRWKK-UHFFFAOYSA-N 386.480 4.324 0 40 GIAB CC(C)(CO)NCc1cc(Br)ccc1OCc1ccccc1F 6883135 PSZPGFCHNGZSNZ-UHFFFAOYSA-N 382.273 4.028 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1 7804486 IOAXQMIWIDLCKY-UHFFFAOYSA-N 394.559 4.180 0 40 GIAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 7986835 RXPPKAYIKGROPZ-UHFFFAOYSA-N 394.496 4.326 0 40 GIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1F 8090225 NQNLMIZIEYLRMW-UHFFFAOYSA-N 384.480 4.067 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(Br)cc1F 8260903 YRVFDAMNZCBQCM-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB Cc1ccc(F)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 8330366 VRUDHQVTMMBEKO-UHFFFAOYSA-N 379.435 4.213 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)c1nc(C(F)(F)F)nc2ccccc12 8761942 FZZJFWZTEQKERA-UHFFFAOYSA-N 394.784 4.377 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1 8959144 VCMMCDJBGHLXTJ-UHFFFAOYSA-N 382.460 4.475 0 40 GIAB O=C(CNc1ccccc1Oc1ccccc1)NC(=O)Nc1ccccc1F 9368057 MBXGRENHINLYKH-UHFFFAOYSA-N 379.391 4.378 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2Cl)c1 11689881 WVEKHKZGMSXCAB-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)cc1 11694500 YSANPOSXYLELRX-UHFFFAOYSA-N 389.459 4.396 0 40 GIAB CCN(CC)[C@@H](CNC(=O)COc1ccc(F)cc1)c1ccccc1Cl 11917248 YDVIGGYLGJMGCH-IBGZPJMESA-N 378.875 4.057 0 40 GIAB COc1ccccc1CNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N 12415462 WKDIPCDPBDACTB-UHFFFAOYSA-N 385.514 4.098 0 40 GIAB CC(C)c1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 12745369 LORRUXIMVZKDGQ-KRWDZBQOSA-N 379.504 4.006 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc1 12778071 UEWRGAXQKWNRPG-UHFFFAOYSA-N 387.439 4.445 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1 12930832 HNEKEEDOSDHTSH-PGRDOPGGSA-N 396.531 4.335 0 40 GIAB CC(C)c1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cnn1-c1cccc(Cl)c1 12973243 IAXDSQMUCPWTQD-UHFFFAOYSA-N 395.850 4.071 0 40 GIAB Cc1cccc(NC(=O)[C@H](Sc2ncnc3[nH]cnc23)c2ccccc2)c1C 13578882 PIBVHOZQZXTRSM-GOSISDBHSA-N 389.484 4.442 0 40 GIAB O=C1N/C(=C/c2cccn2-c2ccccc2F)C(=O)N1c1cccc(Cl)c1 15013855 QHYMUOJAYQQDBM-SFQUDFHCSA-N 381.794 4.367 0 40 GIAB COc1cccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)c1 17511588 ZQXGABPEFIXYDU-XSFVSMFZSA-N 385.423 4.039 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)CC3CCCC3)C1)N2 19127641 RAOCIKLHRIJEAM-YESZJQIVSA-N 398.473 4.298 0 40 GIAB CCCC(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1 19501155 BNWGPTYZZDGMKV-GOEBONIOSA-N 386.462 4.333 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N(Cc1ccccn1)C[C@H]1CCCO1 19660790 VNJLRXCXZLHZQM-HXUWFJFHSA-N 391.515 4.238 0 40 GIAB COc1cccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)c1 19882390 CAMYOMPVXORPFU-UHFFFAOYSA-N 397.858 4.296 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2ccccc2-n2ccnc2)cc(C)c1Cl 20036795 TWWIBCUJRWMXNI-MRXNPFEDSA-N 383.879 4.226 0 40 GIAB Fc1cc(F)cc(Cc2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c1 20745886 HCDPIUWVYRRJGI-UHFFFAOYSA-N 395.394 4.377 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2c(Cl)ccc3nsnc23)cc1 21596083 ZHLOPEOCIGTFSN-UHFFFAOYSA-N 376.894 4.034 0 40 GIAB O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1CCc2sccc2C1 21629213 HRPVBATYGZMRAE-UHFFFAOYSA-N 389.480 4.173 0 40 GIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C)CC2)cc1 22626160 HQTXIHVUKBZOOZ-QGZVFWFLSA-N 386.521 4.025 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2csc(COc3ccc(F)cc3)n2)cc1 24864904 VBFFCYRXVBASOZ-UHFFFAOYSA-N 385.420 4.072 0 40 GIAB COc1ccc(NC(=O)[C@H](C)N2CC=C(c3ccc(O)cc3)CC2)cc1Cl 25680352 ZRYXMDBARNSFNG-AWEZNQCLSA-N 386.879 4.171 0 40 GIAB C[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccccc1 26755378 CVDGCIDJVSGZNN-CVDCTZTESA-N 386.495 4.468 0 40 GIAB Cc1ccccc1Cn1ccc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)n1 28241457 LIJGFRCKOQVQGX-UHFFFAOYSA-N 390.443 4.281 0 40 GIAB CC[C@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1 28275646 WWZRULQJZCBZCK-LBPRGKRZSA-N 380.897 4.434 0 40 GIAB C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 29136099 NGALQDLKWWSXMK-CBHFXPLJSA-N 378.597 4.386 0 40 GIAB in-vitro CCOC(=O)c1sc2ncnc(N3CCC(c4ccc(O)cc4)CC3)c2c1C 29530970 WESUUSSYIMEIEK-UHFFFAOYSA-N 397.500 4.266 0 40 GIAB COC(=O)c1cccc(CSc2nnc(Nc3cccc(OC)c3)s2)c1 29814538 WFMRSVJCNWAEIC-UHFFFAOYSA-N 387.486 4.369 0 40 GIAB Cc1sc2c(c1C)c1nc(-c3ccccc3)nn1c(=O)n2Cc1ccccc1 32100896 UUANHIGRVNCQNY-UHFFFAOYSA-N 386.480 4.438 0 40 GIAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 32760890 BSNFJDBRTOTBTQ-FXAWDEMLSA-N 396.556 4.428 0 40 GIAB COc1ccc(NC(=O)COC(c2ccccc2)c2ccccc2)c(OC)c1 32898469 FAWSAVCJKHATSZ-UHFFFAOYSA-N 377.440 4.449 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3cccnc3)cs2)cc1 32991075 VFSQZPLREKNFEW-UHFFFAOYSA-N 381.457 4.205 0 40 GIAB CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 33470515 PYWCUZLJZLEGRE-VKAVYKQESA-N 386.451 4.015 0 40 GIAB Cc1ccc(-c2nc(N3CCCCC3)sc2C(=O)NC[C@@H]2CCCO2)cc1 36293488 XDJBUQDUZJNVIN-KRWDZBQOSA-N 385.533 4.018 0 40 GIAB CCCCn1c(SCc2csc(-c3ccccc3Cl)n2)n[nH]c1=O 36848883 FESATEQCOPEQIG-UHFFFAOYSA-N 380.926 4.441 0 40 GIAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 40074193 QXEWFPGZRMGXOG-QGZVFWFLSA-N 387.439 4.211 0 40 GIAB CC(C)[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)NC1CCCC1 42975929 UEUXMJYXYWKTIR-CYBMUJFWSA-N 387.336 4.212 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)Cc1ccnn1[C@@H]1CCCCO1 43277857 DFLIPMUAYAIEJH-QFIPXVFZSA-N 397.498 4.010 0 40 GIAB C[C@@H]1CN(c2ccccc2NC(=O)NCCSC2CCCC2)C[C@@H](C)O1 47809782 OXEBFLWQZXIAJM-HZPDHXFCSA-N 377.554 4.098 0 40 GIAB COC(=O)c1ccc2c(c1)CCN2C(=O)c1cnc(-c2ccccc2Cl)s1 50298388 QDEKWAVVASLLBC-UHFFFAOYSA-N 398.871 4.453 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CC(C)C 57426230 PTIWAOMIWLRLER-UHFFFAOYSA-N 387.530 4.153 0 40 GIAB CC(C)c1nccn1CC1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1 62129963 YJPRSRQCRIASMP-UHFFFAOYSA-N 383.521 4.011 0 40 GIAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2nncs2)[C@@H]1C 72272319 UMUQLCFNCBCGFD-UMVBOHGHSA-N 388.493 4.126 0 40 GIAB CCOc1cc(CNC(=O)c2cn[nH]c2-c2cccc(Cl)c2)ccc1OC 72328894 RUYVCPYCGJYEDH-UHFFFAOYSA-N 385.851 4.067 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CCC(CSc2ccccn2)CC1 90608056 YQDXUKLZXQODOS-UHFFFAOYSA-N 376.522 4.344 0 40 GIAB O=C(Nc1nc(-c2cccnc2)cs1)c1cc(OCc2ccccc2)no1 90707072 ODZFREOYPWVORL-UHFFFAOYSA-N 378.413 4.024 0 40 GIAB CC(=O)Nc1ccncc1NC(=O)c1ccc(Oc2ccc(F)c(F)c2)cc1 96011095 BEVKICNNOYZAEB-UHFFFAOYSA-N 383.354 4.363 0 40 GIAB O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 102168977 UWLGWJGVHCNACG-OAGGEKHMSA-N 385.460 4.036 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H]1C(=O)O[C@H](CCc1ccccc1)c1nccn1C 106924837 SKDQXAIQBWRVSG-JAXLGGSGSA-N 390.483 4.450 0 40 GIAB COc1ccc([C@@H]2CCCCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc1 206882706 AYEBYKWTBOXJAE-JOCHJYFZSA-N 389.499 4.350 0 40 GIAB COc1ccc(SCC(=O)NCCSCc2ccc(C)cc2)cc1OC 216397876 NKWJSHXSWDFJOP-UHFFFAOYSA-N 391.558 4.154 0 40 GIAB C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(C(C)(C)C)cc1 219135663 GPKXLVQMSKXBLV-INIZCTEOSA-N 392.499 4.238 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1 222648684 BBGYDJFYKJDGDN-UHFFFAOYSA-N 377.893 4.051 0 40 GIAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)ccc1OC 222660808 MLWLBRJNQJIOPL-UIAACRFSSA-N 383.517 4.468 0 40 GIAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222898921 BMYPNNDIHKJAKI-LBPRGKRZSA-N 397.277 4.186 0 40 GIAB Cc1ccccc1-c1noc(CNC(=O)[C@H](C)Oc2cccc3c2CCCC3)n1 223190236 CBWNBCIKRMNJAG-INIZCTEOSA-N 391.471 4.008 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223193171 YYQZGNVOCZTRBC-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB S=C(NCCSCc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 225299039 KBNPTKKUBUPMCF-UHFFFAOYSA-N 380.922 4.289 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCCC3)cc2)CCC[C@H](C)C1 225636363 FMZGUASSJJPGDG-CVDCTZTESA-N 388.552 4.475 0 40 GIAB O=S(=O)(NCc1ccnc(-c2ccco2)c1)c1cc(Cl)ccc1Cl 225658794 TYPYNIJVERLTQB-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1nn(CCNC(=O)c2cnn(-c3ccccc3)c2C)c(C)c1-c1ccccc1 238892105 QSAXMJMBLCUNFT-UHFFFAOYSA-N 399.498 4.091 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1cnn(C[C@@H]2CCCCO2)c1 390825962 UJOVUDIKOUDZRB-SFHVURJKSA-N 379.460 4.256 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1 408555928 XSUUGQGOGAYGML-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1NC(=O)c1ccccc1 408618458 GJYRUDRSEYHXDF-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 408624013 ALGIWGLLLGBJHX-UHFFFAOYSA-N 388.798 4.494 0 40 GIAB CCC(=O)Nc1cc(S(=O)(=O)Nc2c(C)cccc2C(C)C)ccc1OC 408698688 RJURWCIZQUQZDD-UHFFFAOYSA-N 390.505 4.276 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 408707618 KZHUBNUKGUPLKR-HPUBIQBYSA-N 376.928 4.414 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CNc3cccc(C)c3)C2=O)cc1OC 408726478 MJWMOTBCJXHAPW-WOJGMQOQSA-N 384.457 4.118 0 40 GIAB CCc1s/c(=N\S(=O)(=O)c2ccc(C)cc2)n(C)c1-c1ccc(F)cc1 409206420 JHWRZPSDWBTWDT-VZCXRCSSSA-N 390.505 4.053 0 40 GIAB CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(C(=O)C1CC3(CCC3)C1)CC2 515061638 GKKHFONZGSADJO-IBGZPJMESA-N 386.561 4.058 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccco1)n1nc(C)cc1C 575612861 CTBDATOJVCXQII-INIZCTEOSA-N 388.855 4.166 0 40 GIAB O=C(NC[C@@H](c1ccco1)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1 585146673 AYKPWPKTQSXIKV-LBPRGKRZSA-N 392.839 4.020 0 40 GIAB C[C@@H](NC[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2c(c1)CCC(=O)N2 675786935 LMBDUHGCEXZWSH-UYAOXDASSA-N 377.532 4.134 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 738383 AUVBTAIMHOUPQB-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 784658 HRACODYPDBYXRD-CYBMUJFWSA-N 390.468 4.288 0 40 GIAB COC(=O)c1cccc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)c1 933869 YTRBDOXDZCNKBZ-UHFFFAOYSA-N 391.452 4.379 0 40 GIAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(NC(C)=O)cc2)cc1 1102504 HEDCFQVDALVJJJ-JOCHJYFZSA-N 387.439 4.425 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1 1622672 NMLSXGMUYTXGRL-INIZCTEOSA-N 387.892 4.396 0 40 GIAB CCOCCCNc1nc(SC)nc2sc3c(c12)C[C@](C)(CC)OC3 2430814 CGCYBQDNOAWOMC-SFHVURJKSA-N 381.567 4.493 0 40 GIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc2ccccc12 2634883 OIIRGWYFXWDXGA-UHFFFAOYSA-N 380.753 4.312 0 40 GIAB CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccs1 2726237 VWDBZMQMLUXPSI-UHFFFAOYSA-N 389.502 4.019 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1 3304307 QYFAEEQVVRSIQX-UHFFFAOYSA-N 390.534 4.216 0 40 GIAB CC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3311885 CHQYATAJNZLZRF-UHFFFAOYSA-N 379.865 4.426 0 40 GIAB Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1Cc1ccccc1 3408635 QAYZFFHQKDDNNA-UHFFFAOYSA-N 377.469 4.420 0 40 GIAB Cc1ccc2c(COc3ncnc4sc5c(c34)CCC5)cc(=O)oc2c1C 3429604 VGXOXZYLTUHBHE-UHFFFAOYSA-N 378.453 4.482 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Br 4017172 SABOLVNAAUENBB-MRXNPFEDSA-N 395.297 4.201 0 40 GIAB CCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 4169769 XQUOCJJBXUGWFZ-UHFFFAOYSA-N 395.532 4.488 0 40 GIAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1F 4597479 MJLAENBREXKYJJ-HXUWFJFHSA-N 378.451 4.333 0 40 GIAB CCOC(=O)[C@@H](C)SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1 4664731 DIWPMFYAXKQRRI-SULWINFOSA-N 380.469 4.115 0 40 GIAB Cc1ccc(Nc2nc(C(=O)N(CCN(C)C)Cc3ccccc3)cs2)cc1 4675213 GSPAIPSTLMHHAL-UHFFFAOYSA-N 394.544 4.399 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)N[C@H](CC(=O)O)c1cccc(Cl)c1 4685903 LXTSQQBNGHHIRX-MRXNPFEDSA-N 384.819 4.249 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@@H]1c1ccc(F)c(F)c1 4854441 FDTCUTWABRQHCX-FQEVSTJZSA-N 397.381 4.132 0 40 GIAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(F)c(F)c1)CCCN4CCC3 4921981 GPPTYONANQKWPR-UHFFFAOYSA-N 395.409 4.142 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(F)cc1 5164557 PQNBYCABHFNLBR-WPYKKVEZSA-N 383.463 4.343 0 40 GIAB Cc1ccc(C)c(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c1 5655818 GSZGQJLCOKCPAJ-UHFFFAOYSA-N 382.243 4.171 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)OCc2csc(-c3ccccc3)n2)c1C 6561639 LDASVYATRAOVMQ-UHFFFAOYSA-N 384.457 4.289 0 40 GIAB O=C(O)c1cccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1 6616370 HQGOQQUIPSGQEY-UHFFFAOYSA-N 390.873 4.380 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Cl)cn3)s2)cc1 6649366 MUNDBLQWZKQGKK-UHFFFAOYSA-N 391.909 4.369 0 40 GIAB O=C(CSCc1cc(Cl)cc2c1OCOC2)NCc1ccc(Cl)cc1 6845787 FFAKPXJBPRAEDP-UHFFFAOYSA-N 398.311 4.410 0 40 GIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)cc(Cl)c1O 7113576 HSZLVKZZEOOBEH-HNNXBMFYSA-N 386.757 4.183 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)Nc2nn3cc(-c4ccccc4)nc3s2)c1 7723864 AGOLYLJZKQAWFQ-CQSZACIVSA-N 378.457 4.172 0 40 GIAB O=C(c1ccccc1)[C@@H](Sc1nnnn1Cc1cccs1)c1ccccc1 8232479 WUDWNOVDTTWWDR-IBGZPJMESA-N 392.509 4.499 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 8410193 UWOCJBKUXYQBND-UHFFFAOYSA-N 399.516 4.277 0 40 GIAB CC1(C)C[C@@]2(C[C@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1 8665949 KTLBDBUVOUICSC-VOJFVSQTSA-N 394.949 4.364 0 40 GIAB CCCCCn1cnnc1SCC(=O)Nc1c(C(C)=O)oc2ccccc12 9112632 SCIZHXKVUCPETJ-UHFFFAOYSA-N 386.477 4.148 0 40 GIAB CC(C)(C)c1ccc(/C=c2/sc3nnc(-c4ccc(Cl)cc4)n3c2=O)cc1 9189122 XNCZQZQBYCTRMO-SFQUDFHCSA-N 395.915 4.317 0 40 GIAB COc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)c(OC)c1 9196735 GOFHPDOFPNPNNK-UHFFFAOYSA-N 387.486 4.100 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCc5ccccc5C4)cc(C)nc32)cc1 10220130 JKRQYNHEZCEHFD-UHFFFAOYSA-N 396.494 4.295 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10333370 NICMHMPKJFSBCD-SFHVURJKSA-N 393.531 4.453 0 40 GIAB Brc1cccc(-c2nc3n(n2)Cc2ccccc2C32CCOCC2)c1 11667653 GQYYJBJXEUBBFY-UHFFFAOYSA-N 396.288 4.166 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 11772092 AHHIBMSVAALVLC-UHFFFAOYSA-N 383.854 4.298 0 40 GIAB COc1ccc(CN(Cc2ccc3ncccc3c2)C[C@H]2CCCO2)cc1OC 12118239 XUDLKAIHVPRQCZ-OAQYLSRUSA-N 392.499 4.433 0 40 GIAB CCCc1nc2cc(NC(=O)c3c(-c4ccncc4)noc3C)ccc2n1C 12147380 WLMBUJFKTPGICV-UHFFFAOYSA-N 375.432 4.137 0 40 GIAB O=C(COCc1nc2ccccc2s1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12580984 YFJUAPDPXGKCDC-QGZVFWFLSA-N 392.484 4.053 0 40 GIAB CCCOc1ccc([C@H](C)NC(=O)CCN2CCSC2=O)cc1OCCC 12825508 LIUPWEIBSIJFRN-HNNXBMFYSA-N 394.537 4.000 0 40 GIAB O=S(=O)(c1ccc2oc(Nc3ccc(F)c(F)c3)nc2c1)N1CCCCC1 12974677 ORMHNNNXPQAKPE-UHFFFAOYSA-N 393.415 4.024 0 40 GIAB CC(=O)N1CCc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc21 13696002 XGEGZSNNFHOXEQ-UHFFFAOYSA-N 395.846 4.465 0 40 GIAB CC(C)Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1 14856990 JPAHIIKCABVKOV-UHFFFAOYSA-N 399.495 4.193 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1Br 15576939 AQPBYQFMNOHKTL-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB O=C(CSc1c(Cl)cccc1Cl)NC(=O)NCCc1cccs1 17143437 BIYNMTNTVHKYDD-UHFFFAOYSA-N 389.329 4.216 0 40 GIAB CCn1c(C(C)C)nc2cc(NC(=O)c3cccc(Cn4cncn4)c3)ccc21 19524260 DQQMRSYJDJTJJQ-UHFFFAOYSA-N 388.475 4.072 0 40 GIAB CNc1ncccc1CN1CCC(c2cc(C(F)F)c3c(C)noc3n2)CC1 19565094 IDTNMJKLTYCCHL-UHFFFAOYSA-N 387.434 4.285 0 40 GIAB NC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1 20485516 MSHHBZJFEUOJCE-UHFFFAOYSA-N 392.480 4.209 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3cc(-c4ccccc4)nn32)cc1Cl 20733992 VIRFWAKOQNWHTP-INIZCTEOSA-N 396.834 4.384 0 40 GIAB CCN(CC)CCNCc1ccc(OCc2ccccc2Cl)c(OC)c1 22075115 GMBKDKANCWOWGO-UHFFFAOYSA-N 376.928 4.359 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1 22192203 WXDPTDFJWHVKHZ-AWEZNQCLSA-N 380.469 4.459 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OCC 22515291 RTQKDXTVGRTAAI-CQSZACIVSA-N 377.868 4.221 0 40 GIAB Cc1nc(NC(=O)c2cnn(-c3ccccc3)c2C)sc1-c1ccccn1 24032073 NXLSKOFMTCFCBA-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1nc2ccccc2o1 24821717 CHUIJIQCHLMDFO-UHFFFAOYSA-N 377.366 4.307 0 40 GIAB Cc1csc2nc(CN3CCCC[C@H]3c3nc4ccccc4s3)cc(=O)n12 24831502 HFLNNBBWJLISGJ-INIZCTEOSA-N 396.541 4.401 0 40 GIAB COC(=O)c1ccc(CN(C)C(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc1 30206266 JJCRVMHJVYVCCG-UHFFFAOYSA-N 392.455 4.028 0 40 GIAB CN(C(=O)C1CCN(C(=O)c2cccs2)CC1)[C@@H]1CCCc2ccccc21 32738036 SFPXJCQFJVFDNL-LJQANCHMSA-N 382.529 4.136 0 40 GIAB Fc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 33889273 QDUXNYYNRFYEGY-XWDORNJCSA-N 385.552 4.418 0 40 GIAB Clc1ccc2[nH]c(C3CCN(C[C@H]4COc5ccccc5O4)CC3)nc2c1 35315403 OXKSJVGFWJXBIK-INIZCTEOSA-N 383.879 4.236 0 40 GIAB C[C@@H](OCCCNC(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccccc1 40069026 LVKGMGQLBUSZDY-LJQANCHMSA-N 394.515 4.459 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1C 43008541 KCAKXWQATITVPF-ZWKOTPCHSA-N 377.488 4.353 0 40 GIAB O=C(N[C@H]1CCCc2[nH]c(=O)ccc21)c1cc(-c2ccccc2)nc2ccccc12 43055174 KLBAKDFWECMUJD-QFIPXVFZSA-N 395.462 4.398 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)NCc3ccc(-c4csc(C)n4)o3)cc2c1 43678321 YURZIFOMVOYHQW-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB CCc1ccc(-n2cc(C(=O)OCc3ccncc3)c3ccccc3c2=O)cc1 44167279 BVIFEXGGZZCUMV-UHFFFAOYSA-N 384.435 4.305 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)Nc2ncc(-c3ccccc3)s2)cs1 44504470 PHRUJRUPHQSNKE-UHFFFAOYSA-N 386.502 4.042 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 44846718 NKATVPLQKZTBGD-UHFFFAOYSA-N 394.496 4.285 0 40 GIAB COc1ccccc1CCCNC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 44906712 KWRKHDHILSYTQH-LJQANCHMSA-N 380.532 4.290 0 40 GIAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)C(C)(C)C 45890814 GMZHLXLNYNNOKM-UHFFFAOYSA-N 378.108 4.395 0 40 GIAB CCCCCNC(=O)c1c(C(F)(F)F)nn(C2CCN(C(C)C)CC2)c1C 49362804 GDUUYSICEIDVNI-UHFFFAOYSA-N 388.478 4.176 0 40 GIAB C[C@H](CC(=O)N[C@@H](C(=O)N(C)C)c1ccccc1)c1ccc(C(F)(F)F)cc1 57396925 ORCUEEHNUFZHSM-AUUYWEPGSA-N 392.421 4.145 0 40 GIAB Cn1c(SCc2cccc(OCC(F)(F)F)c2)nc2ccsc2c1=O 57497040 XNSRLXKHWXOPDC-UHFFFAOYSA-N 386.420 4.228 0 40 GIAB C[C@@H](OC(=O)c1cc[nH]n1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 58728988 OFXLTONJRDGLMF-CYBMUJFWSA-N 380.835 4.379 0 40 GIAB CCN1CCN([C@@H](C)CNc2ncnc3scc(-c4ccc(C)cc4)c23)CC1 59389326 HJWAVNIRWJUQGG-KRWDZBQOSA-N 395.576 4.105 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)NC[C@H](O)c1ccccc1C(F)(F)F 60127657 YNVNFDQUWRMCCL-HNNXBMFYSA-N 392.204 4.405 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)cc1 61997124 QWKLLKXWDUBHQL-UHFFFAOYSA-N 380.400 4.168 0 40 GIAB O=C(N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(F)cc2)CC1 70635486 CYAUKQORZPQLHJ-GOSISDBHSA-N 393.380 4.476 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(NCc2noc(Cc3ccccc3)n2)cc1 72312463 GMDZEKVQRSZMDS-UHFFFAOYSA-N 378.476 4.191 0 40 GIAB CC[C@@H](C)c1csc(N(C)S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)n1 84726913 RUJPDDSTGFBDKZ-GFCCVEGCSA-N 391.518 4.445 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C(=O)Nc2nc(-c3cccs3)cs2)c1C 95476858 ILRJMRNFMVHJCX-UHFFFAOYSA-N 375.475 4.246 0 40 GIAB Cc1noc(-c2ccccc2)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1 96125839 KDXWTOPADLXBTI-UHFFFAOYSA-N 397.482 4.248 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccccc1Cl 100744135 SECWRJHZQTWHEA-OYUDYFSCSA-N 395.842 4.095 0 40 GIAB COc1cccc([C@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3nnnn32)c1 101224574 GLSYZWKQZDYSIR-JOCHJYFZSA-N 381.439 4.405 0 40 GIAB Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(C)c1O 105405091 LBQGBJXKSUCXPB-PXNMLYILSA-N 391.254 4.409 0 40 GIAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)cs2)cc1 105676115 LUTULELYGPNUGK-RLFYNMQTSA-N 384.501 4.112 0 40 GIAB CC(C)c1ncc(Cl)c(C(=O)NCc2ccc(OCc3ccccn3)cc2)n1 120989737 BWUSKKSWCHTAER-UHFFFAOYSA-N 396.878 4.157 0 40 GIAB CCc1ccc(OCC(=O)NCCCc2ccc(C)cc2)c(Br)c1 218864902 ZSNWILBPXHUZHC-UHFFFAOYSA-N 390.321 4.448 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220559061 OOYXUDVBIZNEQL-SFHVURJKSA-N 394.924 4.140 0 40 GIAB C[C@@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223840308 DXPXRXIMKQACJO-GXPOEHQZSA-N 395.480 4.101 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)N1CCCC1 224121274 SDJIUQAAMRARBQ-QGZVFWFLSA-N 392.499 4.207 0 40 GIAB COc1cccc(OCc2cc(C(=O)NCc3ccc(F)cc3)ccc2OC)c1 224260924 JDFNGEBZELACIX-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224779374 OHIOBQCSTFWDTB-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 225556835 OKQORIYTASJWBG-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225730631 LEMXUDAGRZHVAG-INIZCTEOSA-N 396.434 4.014 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccccc2)cc1Cl 225783823 JCORDPDOGGLRHM-CYBMUJFWSA-N 392.908 4.271 0 40 GIAB Cc1ccc(CN2C[C@@H]3c4cc(-c5ccoc5)ccc4S(=O)(=O)[C@@H]3C2)s1 306125553 CTTNPNRUQVOXTO-UYAOXDASSA-N 385.510 4.072 0 40 GIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1 409196943 SVNWIMREUBNMKP-UHFFFAOYSA-N 388.533 4.068 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(F)cc3)C2=O)cc1 409232878 CBJKVNQNACYZGY-DEDYPNTBSA-N 375.403 4.018 0 40 GIAB COc1ccc([C@@H](NC(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)C2CC2)cn1 529095007 TVGIJWXBDXGKAN-FQEVSTJZSA-N 395.459 4.107 0 40 GIAB O=C(c1cncnc1-c1ccccc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 574082227 RHXMUMMAWUVZJP-UHFFFAOYSA-N 397.482 4.115 0 40 GIAB CC(=O)N1CCC[C@H](NCCc2ccc(C)c(C)c2)[C@@H]1Cc1ccc(C)cc1 585284865 IRCVTLIAEPPIRH-DQEYMECFSA-N 378.560 4.366 0 40 GIAB Cn1cc([C@@H](NC(=O)N[C@@H]2CCCc3ccc(Cl)cc32)C(F)(F)F)cn1 626539602 WUIYGAYFUMFKTH-HUUCEWRRSA-N 386.805 4.054 0 40 GIAB CC(C)(C)N1CC[C@@H](CNC(=O)Nc2ccc(-c3ccc(Cl)s3)nn2)C1 667675338 FGYOIYMKISXQPP-LBPRGKRZSA-N 393.944 4.100 0 40 GIAB COc1ccc(-c2noc([C@H]3CCn4c(C(=O)c5ccccc5)ccc43)n2)cc1 1247234629 QOJVAUWGXXSRAM-SFHVURJKSA-N 385.423 4.313 0 40 GIAB COc1ccc(OC[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1 864189 CGJKZWCNKHETJC-QFIPXVFZSA-N 377.484 4.137 0 40 GIAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1 883858 KRAPNFLAYGAIJU-UHFFFAOYSA-N 394.378 4.190 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 1093816 YVVJGXSIZUDFMH-DOMZBBRYSA-N 395.912 4.089 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OC 1516099 GCMDUNAYFDLXHX-AUWJEWJLSA-N 378.211 4.355 0 40 GIAB Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1 1542901 UUOJIACWOAYWEZ-SFHVURJKSA-N 380.488 4.469 0 40 GIAB world CC(=O)N(CC[C@@]1(C(C)C)CCOC(C)(C)C1)Cc1ccc2c(c1)OCO2 2094294 TYUIQBSNZJOMTI-JOCHJYFZSA-N 375.509 4.385 0 40 GIAB biogenic CCCCCCn1c(N)c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc21 2410978 XKNWVKAUXDUVHM-OAHLLOKOSA-N 396.491 4.083 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCCCc1ccccc1 2645486 GYJYRLUFLWEYAO-UHFFFAOYSA-N 391.442 4.185 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)NCCc2ccccc2)s1 3302671 ZYLXXSOQAYRGGE-UHFFFAOYSA-N 384.530 4.041 0 40 GIAB O=C(CN1CCOCC1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 4675646 IHEARRYIDYARBG-UHFFFAOYSA-N 385.533 4.129 0 40 GIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1 4691606 UIAPKCUFBFFZSV-UHFFFAOYSA-N 397.500 4.293 0 40 GIAB O=C(NCCc1ccccc1)N1CCn2cccc2[C@@H]1c1ccc(F)c(F)c1 4854443 VZAQMMABJKYHIH-NRFANRHFSA-N 381.426 4.124 0 40 GIAB COc1ccc(OCCOC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 4996440 BXIVCFCTBHCZGP-UHFFFAOYSA-N 395.411 4.085 0 40 GIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 5168210 ZYEGVYUKHJACTQ-UHFFFAOYSA-N 395.532 4.307 0 40 GIAB C[C@@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5677005 KPMDSZXPMPJSNB-AQQIJUCISA-N 377.234 4.047 0 40 GIAB CC(C)/N=C1\S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C(=O)N1C(C)C 6325059 IDDOUWZDMKHYAO-WBCKRXDOSA-N 397.500 4.265 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc2c(cc1OC)CCCC2 6439041 YSRBXKPBOXECPP-IBGZPJMESA-N 384.501 4.342 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1 6441068 HBNMRZFBTVFUGX-UHFFFAOYSA-N 380.347 4.354 0 40 GIAB Cc1cccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)n1 6755918 YJJHTLUBXATVJZ-OQLLNIDSSA-N 389.274 4.389 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)NCCSCc1ccc(Cl)cc1 8041376 DWJUOMIPXDMLAY-CQSZACIVSA-N 379.909 4.166 0 40 GIAB O=C(Nc1cccc2cccnc12)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 8132819 DLFZAZBSLNYQNG-GOSISDBHSA-N 381.435 4.380 0 40 GIAB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8477200 FAVFFVHYAJKVBU-LFIBNONCSA-N 384.819 4.004 0 40 GIAB COc1ccc(/C=C/c2nnc(NC(=O)COc3ccccc3C)s2)cc1 9242579 UAPHEGPRWSQNGW-FMIVXFBMSA-N 381.457 4.043 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@@H](C)c1ccc2c(c1)OCCO2 9549103 RWZNZXATDCOPMC-AWEZNQCLSA-N 381.451 4.250 0 40 GIAB Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)on1 11027349 ORBUTGPPDSQWMA-UHFFFAOYSA-N 384.848 4.488 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(Br)cc2)c2c1[C@@H](C)CC2=O 11052195 IHMCOYGWAOXCDK-LBPRGKRZSA-N 388.261 4.465 0 40 GIAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(C)[nH]2)cs1 11703664 DPNHLYPVNNNSSV-UHFFFAOYSA-N 379.898 4.200 0 40 GIAB Cc1cccc(N2CCN(Cn3nc(C)n(-c4ccccc4)c3=S)CC2)c1C 12516807 OEEIKFMHRVIIPP-UHFFFAOYSA-N 393.560 4.108 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)CC1 12545917 AVJKPOJQZGGRNB-HOTGVXAUSA-N 399.457 4.038 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1 12673726 HFYXSBHNXCRDNT-UHFFFAOYSA-N 380.469 4.421 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N1CCCC[C@@H]1c1nc2ccccc2s1 12919990 UMIVBSCFJYKLTA-CRAIPNDOSA-N 380.469 4.190 0 40 GIAB Cc1oc(CSc2nnc(NCc3ccc(F)cc3)s2)cc1C(=O)O 12979910 GSUWXHCXWCQMQZ-UHFFFAOYSA-N 379.438 4.181 0 40 GIAB O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(N2CCCC2=O)cc1 12992102 MEYOKTALVTUVID-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1C 12992606 TZFXUFCVOYUZAB-FQEVSTJZSA-N 380.488 4.240 0 40 GIAB Cc1ccccc1-c1noc([C@H](C)NC(=O)c2ccccc2Br)n1 13495355 AYDFSJFWUIPQHE-LBPRGKRZSA-N 386.249 4.299 0 40 GIAB CCc1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13711964 ROJYDFRZRIEYES-SFHVURJKSA-N 394.924 4.086 0 40 GIAB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(CCC)Nc3nc(C)nn32)cc1 14163412 MBFPLGCSGIVJMY-LJQANCHMSA-N 384.480 4.008 0 40 GIAB C[C@@H]1CC(=O)c2c(-c3ccc(Br)cc3)cn(CCC(=O)O)c2C1 16740054 MAVQTANPVVJKGF-NSHDSACASA-N 376.250 4.157 0 40 GIAB CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc21 16766281 OJNOCVRBGVSGBK-CQSZACIVSA-N 393.512 4.329 0 40 GIAB O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21)c1ccc(Cl)cc1 17081191 NHINZHLXWDACHJ-UHFFFAOYSA-N 396.874 4.205 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)c1 17081641 KILXKBWPAXICNH-UHFFFAOYSA-N 399.260 4.471 0 40 GIAB COc1ccc(CNC(=O)N(Cc2ccco2)Cc2cccs2)cc1OC 17698022 SRBZFJFVCSNAFW-UHFFFAOYSA-N 386.473 4.270 0 40 GIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4cccc(Cl)c4)C[C@H]23)cc1 19019425 ZZWCPAOMEPXMBH-DNVJHFABSA-N 398.934 4.185 0 40 GIAB COCCn1c(C)cc2cc(NC(=O)CC3=CC(C)(C)NC(C)(C)C3)ccc21 19126271 OABDBOSRRUBKOY-UHFFFAOYSA-N 383.536 4.402 0 40 GIAB CC(C)c1nc2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2s1 19453859 ZRXFJBORURJIPC-UHFFFAOYSA-N 393.468 4.325 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3F)cc2)CCCN(C(=O)CC)C1 19498606 QSAIWIIRRZHSEM-DEOSSOPVSA-N 396.506 4.190 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)CSCc2cccc(Cl)c2)cc1 20039456 GEZPASROCQGMES-UHFFFAOYSA-N 385.920 4.384 0 40 GIAB COc1ccc(SCC(=O)NCCCc2ccc(Cl)cc2)cc1OC 20493931 AHUIKECUUGACJZ-UHFFFAOYSA-N 379.909 4.198 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ncccc3O)cc12 22261758 VUUFWLZDOHFYTA-UHFFFAOYSA-N 398.875 4.461 0 40 GIAB CCc1sc(-c2nnc(CN3CCN(Cc4ccsc4)CC3)o2)cc1C 22805438 WVQRBVPQPKTPCT-UHFFFAOYSA-N 388.562 4.048 0 40 GIAB O=C(C[C@@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccc(F)cc1 23411260 FJUFHTRTUBJKGV-LJQANCHMSA-N 392.434 4.035 0 40 GIAB C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)NC1CCCCCC1 25066291 FHIXVKWVOQMUOG-AWEZNQCLSA-N 377.916 4.106 0 40 GIAB Cc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)c(C)n1Cc1ccco1 25451799 BETQPHHOOGGKAV-NRFANRHFSA-N 395.503 4.296 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N1CCOCC1 28684246 IYVSXLFGBJOJFT-INIZCTEOSA-N 393.512 4.083 0 40 GIAB O[C@@H](COc1cccc2ccccc12)CN1CCN(c2ccccc2Cl)CC1 29589828 DYMSKKWHGDKENB-LJQANCHMSA-N 396.918 4.055 0 40 GIAB O=C(CSCc1ccccc1Br)NCCc1ccc(F)cc1 32794289 QEFNJIBYMLGLOE-UHFFFAOYSA-N 382.298 4.180 0 40 GIAB O=C(CSc1cc(N2CCCCC2)ncn1)Nc1cccc(C(F)(F)F)c1 33301270 CUKMETIPVYOJKT-UHFFFAOYSA-N 396.438 4.217 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)Cc1ccccc1 36424494 PCVYKFUFGNYJIF-LJQANCHMSA-N 384.476 4.049 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CN2CCC[C@@H](C)C2)[nH]c2c1C(=O)CCC2 40112311 VYIXWNNSBFDOEJ-MRXNPFEDSA-N 393.531 4.004 0 40 GIAB COc1ccc(CC(=O)NCc2ccc(CN3C[C@@H](C)C[C@@H](C)C3)cc2)cc1F 40121401 IDVGUURFJOPUNV-HDICACEKSA-N 398.522 4.171 0 40 GIAB CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 40145381 BXIKLAHYZZSCPV-UHFFFAOYSA-N 379.441 4.236 0 40 GIAB C[C@@H](SCC(=O)Nc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 40159929 APFNPDBNCQJYDB-CYBMUJFWSA-N 383.473 4.157 0 40 GIAB COc1ccccc1CCNC(=O)c1sc(NCc2ccccc2)nc1C 40267631 NQEVWLNLEYSNTH-UHFFFAOYSA-N 381.501 4.045 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)nc(N2CCCCCC2)n1 44170208 QQAPBNRNESYSAB-UHFFFAOYSA-N 388.899 4.145 0 40 GIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCC(F)(F)F)[C@H]2c2cccs2)cc1 44197093 YESUDAZHYALQSA-YOEHRIQHSA-N 396.434 4.219 0 40 GIAB C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)N[C@@H](c1ccccc1)c1nccn1C 44369897 PTBAONJMYPBDSY-UTKZUKDTSA-N 391.515 4.391 0 40 GIAB Cc1[nH]c2ccccc2c1C1CCN(Cc2cc(=O)n3c(C)csc3n2)CC1 48311200 AVBBQYLTYLBHHG-UHFFFAOYSA-N 392.528 4.234 0 40 GIAB Cc1cccc2c1N(C(=O)Cc1csc(NC(=O)c3ccoc3C)n1)CCC2 49622376 DTGKQARFOILFTJ-UHFFFAOYSA-N 395.484 4.127 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(SC(C)C)cc3)C2)nc1 55448104 UZNRVVCFMBMMPI-GOSISDBHSA-N 397.544 4.381 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)c(OC)c1 57192995 HOLSGARZBHROIC-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB CN(CCCCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccccc1 57992475 DMNNIAWLTATMDB-UHFFFAOYSA-N 383.517 4.110 0 40 GIAB COc1cccc(-c2nsc(NC(=O)COc3ccc(C(C)C)cc3)n2)c1 61997285 NEZRRRXMNBXLKY-UHFFFAOYSA-N 383.473 4.355 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 71844307 PSDHGSPEOSOGSS-SFTDATJTSA-N 394.515 4.317 0 40 GIAB COC(=O)CC(C)(C)NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 72294676 XRNJZQAPASWGLD-UHFFFAOYSA-N 380.419 4.112 0 40 GIAB COc1cc(CC(=O)N2CCCC3(CCCCCC3)C2)cc(OC)c1OC 76067110 WUAJPAIDFVTJEV-UHFFFAOYSA-N 375.509 4.218 0 40 GIAB CSc1ccccc1C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2 77101203 BXHQDOSIRRTGDE-UHFFFAOYSA-N 395.450 4.069 0 40 GIAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N(CCc1cccs1)C1CC1 77200833 KTTMEIBJOSYGPK-UHFFFAOYSA-N 389.464 4.304 0 40 GIAB CCc1ccc([C@H]2C[C@@H](C)CCN2c2cc(C(F)(F)F)nc3ncnn23)o1 83825437 VOLUAUCGNSUNAS-WCQYABFASA-N 379.386 4.276 0 40 GIAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C 89643223 LMESUBBOZPLWGJ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB O=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)c1ccccc1 90567246 FRXQELVXYNXXAI-UHFFFAOYSA-N 387.361 4.038 0 40 GIAB CCOC(=O)CCc1cc(CCC(=O)OCC)cc(Cc2ccc(OC)cc2)c1 95629431 WYLRQNNAHLOAJZ-UHFFFAOYSA-N 398.499 4.277 0 40 GIAB CC(C)Nc1ncccc1C(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 95962392 ZBJWEZPBCAAXQD-LJQANCHMSA-N 387.911 4.141 0 40 GIAB CCCOc1c(Cl)cc(CN[C@@H](C)[C@@H](O)c2ccc(OC)cc2)cc1OC 95976041 JBVAQTCJCPYNBM-VBKZILBWSA-N 393.911 4.358 0 40 GIAB CCN1c2cc(C(=O)Nc3cccc(Cl)c3)ccc2C(=O)N2CCCC[C@@H]21 97944102 KWGYVKNXPDNLDY-LJQANCHMSA-N 383.879 4.384 0 40 GIAB C[C@H](NCC(=O)N(C)Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 98069490 KSUXBYJYKYXZSQ-ZDUSSCGKSA-N 382.838 4.251 0 40 GIAB N=c1c2c(ncn1CCCO)Oc1c(ccc3ccccc13)[C@@H]2c1ccccc1 100521789 MRUALKVKCHECFW-FQEVSTJZSA-N 383.451 4.184 0 40 GIAB Cc1cccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1C 113956090 PRRLTKJBPARIOR-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C)cc2C)S(C)(=O)=O)c1 113967091 XIUOXEYKFYCIST-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222895486 OSSYTQCQYRIMPZ-SFHVURJKSA-N 398.522 4.317 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Oc2ccccc2)nc1 224047018 HFRALUQGYFJGEG-UHFFFAOYSA-N 379.441 4.089 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224633236 SQYUXUPCFQNUBL-GOSISDBHSA-N 384.545 4.112 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224805715 FFDZSFRIRQNOAW-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225132567 AKUIZUYFHQKZRK-LEWJYISDSA-N 394.559 4.486 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NCMSTBZZATXAQD-UHFFFAOYSA-N 396.226 4.000 0 40 GIAB CN(C)C(=O)COc1ccc(-c2noc([C@H]3CC[C@H]3c3ccc(F)cc3)n2)cc1 528121287 KQBXQKHVMMUXPM-OALUTQOASA-N 395.434 4.004 0 40 GIAB O=C(N[C@H]1CCO[C@H](c2ccncc2)C1)N[C@H]1C[C@H](c2ccccc2Cl)C1 568954587 RQKFSWKTHHNNAF-BOSXTWCSSA-N 385.895 4.201 0 40 GIAB CC(C)N(C(=O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCCc2cccnc21 585079974 BZVUMGPPJOKRRW-INIZCTEOSA-N 393.409 4.346 0 40 GIAB Cc1sc(NC(=O)C2(C(C)(F)F)CC2)nc1-c1ccc2c(c1)CCC(=O)N2 585108317 GAOKLNGALVMZLA-UHFFFAOYSA-N 391.443 4.377 0 40 GIAB CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)[C@@H]2c2ccccc2)cc1 619306808 YADXQEMPMMKDGG-NRFANRHFSA-N 393.531 4.461 0 40 GIAB COCCc1ccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3cncn3C)cc2)cc1 668457983 VIVSPYDTDCNGIR-NHCUHLMSSA-N 391.471 4.144 0 40 GIAB CC[C@H]1CCCC[C@H]1CNC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1229283208 LOIYUTFTEJNSCZ-ROUUACIJSA-N 392.588 4.009 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](O)c3ccc(-c4ccco4)s3)oc12 1775968262 ASKQULPSBQEUSS-CYBMUJFWSA-N 383.425 4.226 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncccn3)cc2)c1 624783 OFSRONYJWLOSMG-UHFFFAOYSA-N 381.457 4.038 0 40 GIAB O=C(Oc1cccc2cccnc12)c1ccccc1I 830161 WDHSDRFJWWUGJW-UHFFFAOYSA-N 375.165 4.059 0 40 GIAB COc1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(OC)c1OC 1508786 AAEDUYHRFSSNQN-GHRIWEEISA-N 395.455 4.354 0 40 GIAB O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 1635191 KQACBVYEFJNKBG-UHFFFAOYSA-N 391.496 4.034 0 40 GIAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2391121 FGRLJFZYPMGWAP-CYBMUJFWSA-N 392.434 4.498 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccccc3OC(F)F)csc2C1 2636543 YOWPJZPSGYHSTN-LLVKDONJSA-N 395.427 4.270 0 40 GIAB Cc1ccccc1-c1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1 2917605 XXUJPGWFQQIORC-UHFFFAOYSA-N 399.497 4.016 0 40 GIAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1O 3318266 NWOUIHWNTJKIFR-XVNBXDOJSA-N 381.211 4.147 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2Cl)n2ncnc2N1 4318175 XWXCORFQYKPQNC-GOSISDBHSA-N 379.851 4.168 0 40 GIAB O=C(CN1CCCCC1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1 4666109 KJBGBHOGKRLKPB-NRFANRHFSA-N 383.442 4.128 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccc(C)c3OC)n2)cc1OC 5015833 LBPKJBHOPISRGU-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(OC(F)(F)F)cc1 5015950 DSHHEQVEOOIKMU-CQSZACIVSA-N 382.363 4.027 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc4c(c3)CCC4)ccc12 5348372 YWHXXJMFVOKALM-UHFFFAOYSA-N 377.440 4.252 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 6386315 OJNTYPYRGQCQOL-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(N2CCCC2=O)cc1 6405634 WKPHVQQINLDHJD-UHFFFAOYSA-N 377.271 4.392 0 40 GIAB Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C1CC1 6605336 YCTNEYORXKROGR-UHFFFAOYSA-N 383.517 4.089 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 6652938 VGCSYHVHCUZVRL-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1C(F)(F)F 6800753 QTDMLBWHSJKPDQ-UHFFFAOYSA-N 384.423 4.497 0 40 GIAB Cc1cccc(CCNc2nc3ccccc3c3nc(-c4cccnc4)nn23)c1 6805452 ZPALOANQCCIOHS-UHFFFAOYSA-N 380.455 4.303 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cncc(Br)c1 6916945 KJKUTXRWYIYUQD-LLVKDONJSA-N 387.233 4.062 0 40 GIAB COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2csc(C)n2)cc1 7088120 PWXBPCFZGGMIBQ-FQEVSTJZSA-N 379.485 4.269 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2C)c1 7217044 UGWFVUITRRAYEG-UHFFFAOYSA-N 392.528 4.326 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CN(C)Cc1ccc(C(C)(C)C)cc1 7360253 COKGPCMWLHZTCO-UHFFFAOYSA-N 397.519 4.022 0 40 GIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1 7388209 OFIDQDYCFXMXFT-MDWZMJQESA-N 391.515 4.033 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 7504804 YCKZACNLUHJDOI-CQSZACIVSA-N 379.287 4.110 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)c1 7759293 YFCONNUWSMQXMM-UHFFFAOYSA-N 385.851 4.010 0 40 GIAB COc1cccc([C@@H](CNC(=O)C2CCC2)c2c[nH]c3ccccc23)c1OC 7986214 GSNAEKPSYWVIJA-LJQANCHMSA-N 378.472 4.233 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2NC1=O 8014363 OPENIHHROSGURK-HNNXBMFYSA-N 388.423 4.091 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)Cc3coc4ccc5ccccc5c34)cc2NC1=O 8014572 YDLBMFPXMNYQOM-CYBMUJFWSA-N 386.407 4.487 0 40 GIAB CC[C@@H](CO)NCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 8326328 WERGFMMVZWPOFV-AWEZNQCLSA-N 384.303 4.442 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 9914268 AAUSBDCOXDFLMN-UHFFFAOYSA-N 398.528 4.214 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 10024111 NVJDZVRDLXQHTC-UHFFFAOYSA-N 383.498 4.325 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1 11565672 ASINMLSAKMYWDJ-UHFFFAOYSA-N 377.371 4.118 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1cc(-c2ccccc2)on1)c1ccncc1 11888301 ULZNAJDQGXJHJY-UHFFFAOYSA-N 391.452 4.132 0 40 GIAB COc1ccccc1Nc1nc(N)nc(COc2c(Cl)cccc2Cl)n1 12523054 NBZHCSNBVNEQGM-UHFFFAOYSA-N 392.246 4.092 0 40 GIAB Cc1c(Cl)cccc1NC1=NN=C(c2ccc3c(c2)CCC(=O)N3)CS1 12819667 PXCMNFUPNJHEFS-UHFFFAOYSA-N 384.892 4.452 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)cc2)cs1 12983453 CUZACKDKOJTQSL-INIZCTEOSA-N 395.484 4.202 0 40 GIAB COc1ccc(C(=O)O)c(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 13084183 GBWIIHGXQWHTMW-UHFFFAOYSA-N 393.395 4.203 0 40 GIAB Cc1cc(-c2cc(=O)n(Cc3c(F)cccc3Cl)nc2-c2ccco2)on1 13226230 BQNANNVFADNGRL-UHFFFAOYSA-N 385.782 4.308 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)c1 13228247 NZBKORLNRZNAOU-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1csc(-c2cccs2)n1 13985963 NYRGPZGNVLSIAS-UHFFFAOYSA-N 397.447 4.359 0 40 GIAB FC(F)(F)c1nc(N2CCC(c3nnc4ccccn34)CC2)c2ccccc2n1 14138885 OXZRMUBCVCZEGR-UHFFFAOYSA-N 398.392 4.075 0 40 GIAB CCOc1ccccc1-c1nnc(Sc2oc(C=O)cc2Br)o1 14162098 NHCCQHIEIHXSOW-UHFFFAOYSA-N 395.234 4.455 0 40 GIAB Nc1nc2c(s1)[C@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2 15081505 KLVZKZCNOXSQBV-ZDUSSCGKSA-N 385.876 4.432 0 40 GIAB Cc1ccc([C@H](NC(=O)CN(C)CCOc2ccccc2)c2cccs2)cc1 16694955 COVNKMIEXZIRGF-QHCPKHFHSA-N 394.540 4.273 0 40 GIAB C[C@@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccccc4)c3n2)C1 17245663 PRZAHAUWENTICV-QGZVFWFLSA-N 375.472 4.489 0 40 GIAB CCCc1cc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)no1 19525375 YHXKKJDVHHMAHH-NNWRFLSQSA-N 381.520 4.110 0 40 GIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 19679868 PQKAXCFRLCYCTK-UHFFFAOYSA-N 391.798 4.405 0 40 GIAB CC[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 20492179 MGKAPEVPYAJTIH-HXUWFJFHSA-N 394.496 4.369 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c1 20610431 MZWWQRPXIBZMOY-UHFFFAOYSA-N 390.418 4.194 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3ccccc3O)[C@H]2c2cccs2)cc1 21444043 DEWSYIJNHZYYCJ-IERDGZPVSA-N 392.480 4.495 0 40 GIAB Cc1ccc2c(NC(=O)c3cccc(I)c3)cccc2n1 21595959 QTIFKWRIOPKLGZ-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB CSCc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 21600989 CXQOWDYKNBXQGX-GOSISDBHSA-N 385.920 4.456 0 40 GIAB CCc1nc2sc([C@@H](c3cccs3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22854010 UMRVWMLSNKJSMP-TYNCELHUSA-N 376.551 4.188 0 40 GIAB Cc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4)CC3)cs2)cc1 23822593 KXNSTGYCARDIMN-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB O=C(Cc1nc(-c2ccc(Br)cc2)cs1)NCc1ccco1 24968364 RIUKFKZKHIZECI-UHFFFAOYSA-N 377.263 4.025 0 40 GIAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(c2cccc(Cl)c2)CC1 26297332 RCCTUDBXZRIZGD-HIFRSBDPSA-N 389.849 4.293 0 40 GIAB CCOc1ccc([C@]2(O)CN(c3cccc(Cl)c3)C3=[N+]2CCCCC3)cc1 27525107 KTYSGZSJCIDUEG-JOCHJYFZSA-N 385.915 4.389 0 40 GIAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1c(F)cccc1F 28228888 QOSVMMIDHZDEST-UHFFFAOYSA-N 393.340 4.345 0 40 GIAB C[C@H](OC(=O)c1cc2c(ccc3ccccc32)[nH]1)C(=O)N1CCc2ccccc2C1 31406338 GGOJZIJNBHJXOT-INIZCTEOSA-N 398.462 4.451 0 40 GIAB COc1ccc(C(=O)[C@H](C)OC(=O)c2cccnc2Oc2ccccc2)cc1 32666188 XGYQUDPGCMFISM-HNNXBMFYSA-N 377.396 4.311 0 40 GIAB CC[C@H](C)NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 32975398 DYCHUJUGYBSRHC-KPDCDPCYSA-N 394.515 4.403 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](NC[C@H](O)c1ccccc1)c1ccccc1 36379470 SPRHKIJSYCZQDV-GMAHTHKFSA-N 390.483 4.007 0 40 GIAB COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)cc1 36616944 ZNJSHOIVTYLRSU-UHFFFAOYSA-N 390.418 4.437 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cc(-c4ccco4)on3)n2)cc1OC 36709409 PPQIRBHMHDVKSM-UHFFFAOYSA-N 397.412 4.328 0 40 GIAB COc1cccc(NC(=O)NCCSc2nc(-c3ccccc3)c[nH]2)c1OC 38677379 DKIJNKCEHIMZTP-UHFFFAOYSA-N 398.488 4.008 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 39141799 CEMCPAAFDOVLDW-HXUWFJFHSA-N 394.471 4.347 0 40 GIAB Cc1ccc(C)c(Sc2ccc(NC(=O)[C@H]3CC(=O)N(C4CC4)C3)cc2)c1 39969521 LWENOWYCTVEISL-INIZCTEOSA-N 380.513 4.404 0 40 GIAB O=C(N[C@H](c1ccccc1)C1CC1)C1CCN(C(=O)OCc2ccccc2)CC1 48289524 YVALEHGOBQGNSS-JOCHJYFZSA-N 392.499 4.303 0 40 GIAB COc1ccccc1OCCNC(=O)Nc1ccccc1Cc1ccccc1 48324432 GOJFLTBEGDEGMZ-UHFFFAOYSA-N 376.456 4.487 0 40 GIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1 56435930 BTMHKSCDULWCGY-NSHDSACASA-N 381.259 4.101 0 40 GIAB Cc1ccccc1NC1CCN([C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 58168294 XPSUKUQZZPBNHE-VEDPWSRISA-N 395.591 4.345 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccnc3)[C@@H]2c2cccs2)cc1 58354679 AFAJSOPJWVTFFM-YLJYHZDGSA-N 377.469 4.184 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@H]1c1cccc(F)c1)c1c(F)cccc1F 66627708 DCFZXCAXKOLHBG-MOPGFXCFSA-N 390.405 4.035 0 40 GIAB Cc1ccc(NC(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1C 70932466 RXEAFUKWWCTEFH-UHFFFAOYSA-N 378.476 4.483 0 40 GIAB CSc1ccc(NC(=O)[C@H]2CCCN2c2ncnc3sccc23)cc1F 72296888 BSMQTNYAHWVLMX-CQSZACIVSA-N 388.493 4.160 0 40 GIAB C[C@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@@H](COc2ccccc2F)C1 72390424 HFOBRZXSJFVXOR-QZTJIDSGSA-N 395.478 4.129 0 40 GIAB O=C(N1CCC(CSC2=NCCS2)CC1)C12CC3CC(CC(C3)C1)C2 75172357 OVIPJRVBMWHQDG-UHFFFAOYSA-N 378.607 4.277 0 40 GIAB Cc1ccc(-c2csc3ncnc(SCC(=O)NC4CCOCC4)c23)cc1 84172045 AIWYUMDNOQEWBI-UHFFFAOYSA-N 399.541 4.054 0 40 GIAB CC(C)Oc1ncccc1CNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 84621953 RREMUXNJWWHFIB-UHFFFAOYSA-N 398.894 4.271 0 40 GIAB Cc1ccccc1O[C@H](C)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 95482317 KHGRXBHPYNNHLE-CQSZACIVSA-N 385.851 4.124 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 95482490 QJPINAHRLIHLLE-GOSISDBHSA-N 399.878 4.426 0 40 GIAB Cc1ncc(CN(C)C(=O)CN(Cc2ccco2)c2cccc(Cl)c2)s1 95956661 FHLYCPZISOYMIC-UHFFFAOYSA-N 389.908 4.363 0 40 GIAB Cc1sc(NC(=O)c2ncncc2Cl)nc1-c1ccc(OC(F)F)cc1 95963982 QLAVFIOYHMPAEA-UHFFFAOYSA-N 396.806 4.416 0 40 GIAB COc1ccccc1[C@@H](NC(=O)N1CCCC[C@@H](SC)C1)c1ccccn1 95976602 IZTRFBWPMJBVAM-OXQOHEQNSA-N 385.533 4.107 0 40 GIAB COc1cccc(-c2ccc3nc(C4CCN(Cc5ccoc5)CC4)nn3c2)c1 96038219 VAMXGJBTOXFCJM-UHFFFAOYSA-N 388.471 4.378 0 40 GIAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 101578073 WJHGFAHVPKYJNQ-BETUJISGSA-N 392.908 4.013 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 136534476 XTFPDXSADIDFAB-LEWJYISDSA-N 388.467 4.401 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 219370827 FYBKJRBMMBSXSO-GOSISDBHSA-N 379.460 4.136 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223178312 IOGDKKBZUQBTPH-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224094493 XOMREHBUNPDPFV-NRFANRHFSA-N 398.572 4.172 0 40 GIAB COc1ccc(OCCCC(=O)NCCOc2ccc(C)c(Cl)c2)cc1 224150499 DXXBGMFKMMLQRQ-UHFFFAOYSA-N 377.868 4.011 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(-c2ccc(Cl)cc2)s1 224256850 ROFRVSAQZTWIBB-KRXBUXKQSA-N 385.832 4.239 0 40 GIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224642686 XQLBLMIMLYWTHQ-IBGZPJMESA-N 378.516 4.095 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)N1CCN(c2ccc(F)cc2)CC1 225348552 PJFRJRVRANYQAC-UHFFFAOYSA-N 381.278 4.414 0 40 GIAB CO[C@@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 225706535 IKEGYNUYICLMJS-NSHDSACASA-N 399.843 4.086 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C(=O)OC 225829639 PKTFQUIZYNUFHD-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)cc2sc(N)nc12 226312467 VINATAVEBXVFPQ-UHFFFAOYSA-N 398.271 4.211 0 40 GIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1c(O)cccc1OC21CCN(C(=O)OC(C)(C)C)CC1 257264741 LVWJYWKAHNLTJZ-SPYBWZPUSA-N 389.492 4.411 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Br)cc1 408558972 UTYISRRZVQIDPD-UHFFFAOYSA-N 390.686 4.302 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)C[C@H](c1ccsc1)n1cccc1)CC2 524734073 STMYQGIGFBTSTM-RTBURBONSA-N 396.512 4.350 0 40 GIAB CSCC[C@@H](C(=O)NCCn1ccc2c(Cl)cccc21)n1cccc1 575444458 CLMMERBQPRECCJ-SFHVURJKSA-N 375.925 4.207 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@@H]3c3cc(C)no3)CCCC2)c1 595023729 DNURGHXHJQJMTC-LJQANCHMSA-N 383.492 4.350 0 40 GIAB CCOc1cccc([C@@H]2C[C@@H]2NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1 606422265 JCMSPBSJNYJFMC-OALUTQOASA-N 378.428 4.035 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)Nc1cccnc1-c1cnn(C)c1 666845259 HPWYJEUNIFNXSE-IBGZPJMESA-N 375.476 4.468 0 40 GIAB O=C(NCC(F)(F)c1ccc(F)cc1)Nc1ncc(C2CCOCC2)s1 667181800 MBNZCYXKXNMDLZ-UHFFFAOYSA-N 385.411 4.090 0 40 GIAB Cc1nc2c(c(N[C@H]3CCc4nc(-c5ccc(F)cc5F)cn4C3)n1)CCCC2 1615612717 LUUWTNKLFNQFOT-HNNXBMFYSA-N 395.457 4.232 0 40 GIAB Cc1ccc(-c2nsc3c(SCC(=O)N4CCCCC4)ncnc23)cc1 1358700 BQUVOXXKBFSRIF-UHFFFAOYSA-N 384.530 4.166 0 40 GIAB COc1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1962520 ZLPIHEGAZRNUTQ-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Nc2ccc(C)cc2)s1 3471593 YWOQJINRYFNNPU-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)cc1 3579991 HVRMURMFCGQOIR-UHFFFAOYSA-N 376.532 4.060 0 40 GIAB COc1c(C)cccc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 3656288 WEFFQOUUWYBOQZ-UHFFFAOYSA-N 393.472 4.039 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccnc1 4161404 DHIYYINZKKVGCC-UHFFFAOYSA-N 381.505 4.179 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(F)cc1Cl 4251862 DOYVZTHUEQHMFG-LLVKDONJSA-N 390.871 4.176 0 40 GIAB Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C 4356588 YZQZQUAKFNPEBG-UHFFFAOYSA-N 393.468 4.220 0 40 GIAB O=C(O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 4599718 OVOPQVNBSRDWNG-UHFFFAOYSA-N 390.447 4.047 0 40 GIAB Cc1nc(SCC(=O)N2CCC(c3ccccc3)=N2)n(C2CCCC2)c1C 5090358 SIBFLQQDHJOMJE-UHFFFAOYSA-N 382.533 4.344 0 40 GIAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1 5093956 XHCYPRGTGGSQPM-HNNXBMFYSA-N 395.484 4.203 0 40 GIAB C[C@H](NC(=O)/C=C/c1c(Cl)nc2ccccn12)c1ccc(-n2ccnc2)cc1 5267997 IBHRXZSHJOVYTR-FEAKQIBJSA-N 391.862 4.064 0 40 GIAB Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CCC1=CCCCC1 5270715 KUQDSXRCNOTOQB-UHFFFAOYSA-N 380.488 4.356 0 40 GIAB COc1cc2nc(CSc3ccc4ccccc4c3)[nH]c(=O)c2cc1OC 5312114 WRGZYJTYJYXWLD-UHFFFAOYSA-N 378.453 4.386 0 40 GIAB CCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 5474149 XCUQBVMNVRZDFE-UHFFFAOYSA-N 387.501 4.384 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 6328250 DUNYYTCWVRWGEA-IZZDOVSWSA-N 393.468 4.429 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Cl 6613918 ATJXSKGKVYXXOH-UHFFFAOYSA-N 398.713 4.241 0 40 GIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(C)cc(C)cc3C)C2=O)o1 6825427 UNTUSTKAUHJZHP-RQZCQDPDSA-N 385.441 4.228 0 40 GIAB COC(=O)c1ccc(CSc2nc3sccc3c(=O)n2-c2ccccc2)o1 6907475 GTEKZZXGNGENOD-UHFFFAOYSA-N 398.465 4.119 0 40 GIAB CCCNc1c(NS(=O)(=O)c2ccc(C)cc2C)c(=O)oc2ccccc12 7363351 QOBMLYKUTJDCMN-UHFFFAOYSA-N 386.473 4.033 0 40 GIAB COc1ccc(OCCOC(=O)c2ccccc2OCc2csc(C)n2)cc1 7625990 XPMLSUJHLCMYSQ-UHFFFAOYSA-N 399.468 4.275 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)/C=C/c1nc2ccccc2o1 8040055 CGAKQRSPIDXOBG-BUHFOSPRSA-N 385.423 4.091 0 40 GIAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1 8392370 MFNCXKOJCMBFTR-GFCCVEGCSA-N 388.880 4.049 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)Cc1csc(NC(=O)c2cccs2)n1 8919752 WFFJGFBWEPKPQJ-CYBMUJFWSA-N 385.514 4.185 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c1 9136273 AGVOHDNSVGWQJI-UHFFFAOYSA-N 386.451 4.427 0 40 GIAB COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccccc2)cc1 9185228 ILGZOCSCBDQDHC-UHFFFAOYSA-N 384.435 4.384 0 40 GIAB O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccccc1 9548067 JWTQLRCRPHDYHV-QXJBOHEXSA-N 383.447 4.207 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc2n1CCCCC2 9593837 GNXXWLLFEFRHAI-LBPRGKRZSA-N 394.928 4.094 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4ccccc4OC)nc3C2)cc1 9939256 LABFGEJEXXHETF-INIZCTEOSA-N 389.455 4.459 0 40 GIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 10768019 UBWYDVOHHGGTNK-INIZCTEOSA-N 394.515 4.416 0 40 GIAB O=C(NCc1ccc(OC(F)F)cc1)c1cc(C2CC2)nn1-c1ccccc1 11512251 KTRNGNRCKKVRFZ-UHFFFAOYSA-N 383.398 4.281 0 40 GIAB COc1cccc2c(C)cc3nnc(SCC(=O)c4ccc(F)cc4)n3c12 11903244 YHLRHRZUOOXVOJ-UHFFFAOYSA-N 381.432 4.314 0 40 GIAB CC(C)(C)c1n[nH]cc1CN1CCC(c2nc3ccc(F)cc3cc2N)CC1 12087931 KMMXOSTVBVUCNB-UHFFFAOYSA-N 381.499 4.356 0 40 GIAB COc1ccc(NC(=O)c2ncoc2-c2ccccc2C(F)(F)F)c(OC)n1 12115187 RAEXBBFWQRLJQW-UHFFFAOYSA-N 393.321 4.025 0 40 GIAB Cc1cc(C)n(C[C@@H](O)CN(Cc2ccco2)Cc2oc3ccccc3c2C)n1 12186016 PVSBBYQUKPEKSK-IBGZPJMESA-N 393.487 4.211 0 40 GIAB O=C(NCCCCOc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1 12392924 URQUDIGFRBMWLU-UHFFFAOYSA-N 384.495 4.401 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC 12604402 JEIPPTLIFDCKTQ-BPOBUFBUSA-N 391.471 4.347 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 12798054 UWQGLXUVONBIOC-QGZVFWFLSA-N 389.503 4.419 0 40 GIAB CC(=O)c1sc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)nc1-c1ccccc1 12813951 IPMHUPNGQTWJBO-INIZCTEOSA-N 392.436 4.253 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)NC[C@H]2CCCO2)cc1 12850173 MIMHPEFFVDEQOM-QGZVFWFLSA-N 395.890 4.410 0 40 GIAB O=C(CCc1ccc(Cl)cc1)Nc1nc2ccccc2nc1N1CCCC1 12879859 XFTQBXRECXNYCW-UHFFFAOYSA-N 380.879 4.455 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 12896869 FBBHZKXZZJOGJE-UHFFFAOYSA-N 380.488 4.415 0 40 GIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)cc(C)c2)cc1 13000856 WRUUILXFJCYILE-UHFFFAOYSA-N 382.489 4.262 0 40 GIAB COC(=O)/C=C/c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c(OC)c1 13014570 JTVXIDAVOZFJOW-BYIUCRAPSA-N 397.471 4.411 0 40 GIAB COc1cc(CN(Cc2cccnc2)Cc2ccccc2F)cc(OC)c1OC 13568998 AHKQVZVNXBFAPZ-UHFFFAOYSA-N 396.462 4.449 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)CC1 14157964 FRKHXJZFNREGHN-UHFFFAOYSA-N 376.500 4.481 0 40 GIAB Cn1nnnc1-c1cccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1 14518094 FCZGLZKNPVAJHU-UHFFFAOYSA-N 379.807 4.043 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 14582592 IXUVVWYIRDHVMM-LBPRGKRZSA-N 389.477 4.376 0 40 GIAB CN1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)c2nc3ccccc3nc21 14814922 IBTFBSOIIGWDCX-UHFFFAOYSA-N 391.233 4.172 0 40 GIAB C[C@H](NC(=O)c1cc(N)cc(C(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1 16121652 UHAGQHCNNYFFSX-CALCHBBNSA-N 387.483 4.251 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnc(C3CC3)nc2-c2ccc(F)cc2F)cc1 16311564 WFZJINSSJRFGME-UHFFFAOYSA-N 390.397 4.250 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)Cc2coc3cc(OC)ccc23)cc1 16780337 PUMRUCXNUSLMNZ-UHFFFAOYSA-N 380.488 4.142 0 40 GIAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@H](NC(=O)c2ccccn2)C1 19461652 PLALATJBUBBUBH-LJQANCHMSA-N 394.906 4.423 0 40 GIAB Cc1ccc2[nH]c(-c3cccc(NC(=O)CN(C)Cc4ccccn4)c3)nc2c1 19655280 XZFRSRFJZMNCHJ-UHFFFAOYSA-N 385.471 4.004 0 40 GIAB CCc1cc(=O)oc2c(C)c3c(cc12)CN(CCc1ccc(OC)cc1)CO3 19890922 ANEUFLQUSXYBLM-UHFFFAOYSA-N 379.456 4.067 0 40 GIAB biogenic O=C(Cc1ccc(Br)cc1)Nc1cccc(-c2ccc(CO)o2)c1 20137192 OEMIUYHQBKJWHN-UHFFFAOYSA-N 386.245 4.383 0 40 GIAB CCOc1ccc(CCC(=O)NCCCN2CCCC[C@@H]2CC)cc1OCC 20485128 MZTBMJSYROZIRS-FQEVSTJZSA-N 390.568 4.187 0 40 GIAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc2nsnc2c1 21596121 JSKWWDSHVNPQQB-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2-c2nc(C)no2)cc1Br 22459016 IZXUITVGMGBHNR-UHFFFAOYSA-N 388.221 4.068 0 40 GIAB COc1ccc(-c2nc(CN3CCN(C(=O)C4CCCCC4)CC3)cs2)cc1 30568382 VFPOXXDMDBLQQJ-UHFFFAOYSA-N 399.560 4.043 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 32416767 RGPDWEZQJHZGDG-UHFFFAOYSA-N 389.908 4.093 0 40 GIAB Cn1c(COc2ccc(Br)cc2)nnc1SCc1ccccc1 32604377 HZHFQMQMKPCQQQ-UHFFFAOYSA-N 390.306 4.449 0 40 GIAB O=C1/C(=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc2N1Cc1ccccc1 32609523 OVOYCOFZUUQZPC-XMHGGMMESA-N 379.419 4.011 0 40 GIAB Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(NC(=O)C4CC4)cc3)on2)cc1 32833508 GLLNCPJOVHLGIL-OAHLLOKOSA-N 389.455 4.490 0 40 GIAB CN(Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1)C(=O)OC(C)(C)C 32913562 SMFRNLLNMRZOOU-UHFFFAOYSA-N 380.448 4.182 0 40 GIAB O=C(CCCc1ncc(-c2ccccc2)o1)Nc1ccc(N2CCCC2)nc1 33241433 AKGALXOWCHWJLW-UHFFFAOYSA-N 376.460 4.298 0 40 GIAB O=c1c(CN(CCCn2ccnc2)C[C@@H]2CC=CCC2)coc2ccccc12 36740221 WJYWOPRCOMXPEA-LJQANCHMSA-N 377.488 4.238 0 40 GIAB O=C(NC[C@H]1COC2(CCCCC2)O1)C1c2ccccc2Oc2ccccc21 38936631 JRPAHLANQUZRSV-INIZCTEOSA-N 379.456 4.116 0 40 GIAB O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 40069341 XQBPHOLEDRPGKG-CQSZACIVSA-N 386.883 4.033 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)N[C@H]2CCCc3ccccc32)cs1 40128572 PEMSAHUWNFMVPC-SFHVURJKSA-N 395.484 4.033 0 40 GIAB COc1ccc2oc(C(=O)Nc3cccc(I)c3)cc2c1 41306404 WAPFZDKUNPBMLO-UHFFFAOYSA-N 393.180 4.298 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872970 LWRAKJHFCNVDKD-JOCHJYFZSA-N 380.532 4.373 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccco2)c1 45987681 GOUUIZXJRDKHKS-YJBOKZPZSA-N 385.464 4.249 0 40 GIAB CCc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(SC)cc4)no3)n2)cc1 49006356 QNSCATHHLKDVCN-UHFFFAOYSA-N 390.468 4.234 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401768 FFLZNKRMRXFLSD-XLIONFOSSA-N 394.519 4.180 0 40 GIAB O=C(NCc1cccc(CN2CCCC2)c1)N[C@H]1CCSc2ccccc21 69927657 RTTLUZPHYFZWFH-FQEVSTJZSA-N 381.545 4.319 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(C2CCCC2)C[C@H](Cc2ccccn2)C1 72355074 NBNKAJQNIJRXFX-SFHVURJKSA-N 397.950 4.294 0 40 GIAB CCc1ccc(-c2csc(NC(=O)CCc3nc([C@H](C)OC)no3)n2)cc1 79015609 PVJLYYQTIPWMTD-LBPRGKRZSA-N 386.477 4.034 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccsc3)C2)cc1 89980234 WCUMHLMFTCWATG-SFHVURJKSA-N 379.441 4.291 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 95482514 OMOBQMAMJGDGAU-LJQANCHMSA-N 379.460 4.169 0 40 GIAB COc1ccc2cc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2c1 95634426 BNUQJEMVFDHYCY-UHFFFAOYSA-N 380.240 4.022 0 40 GIAB CCO[C@H](C)c1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cs1 97592319 HGARGCWGQDYYOP-SECBINFHSA-N 384.288 4.306 0 40 GIAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n(-c2ccccc2)c1C 222764681 RIHUVHOQGUBADQ-LEWJYISDSA-N 376.529 4.400 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223001421 ZNEDBXPRPOQXHL-QFIPXVFZSA-N 396.531 4.051 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223142984 PTGMTCKCNQJTIL-OAQYLSRUSA-N 394.559 4.488 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223975980 DMWTWKOFCNWQBM-UHFFFAOYSA-N 380.897 4.061 0 40 GIAB CCOC(=O)c1ccc(C)c(N(CC)S(=O)(=O)c2ccc(SC)cc2)c1 224993759 QVRMSLDKSXEKBB-UHFFFAOYSA-N 393.530 4.109 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(OCC)C2CC2)ccc1O[C@H](C)CC 225836093 PUBQDOZUQUARQV-SZNDQCEHSA-N 377.481 4.184 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@](O)(c1ccoc1)c1cccs1 238812899 ASTKMAUOACYJQC-GOSISDBHSA-N 392.864 4.061 0 40 GIAB COc1ncccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257233352 GOXNBYCZSKKVSZ-GOSISDBHSA-N 397.862 4.300 0 40 GIAB Cc1nc(C2(C)CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2sccn12 257257712 KQUSMEKLJKEIGL-UHFFFAOYSA-N 375.444 4.176 0 40 GIAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCCN1Cc1cccs1 257273279 NFYDBZVRNGKMLL-HXUWFJFHSA-N 394.544 4.471 0 40 GIAB CCn1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)s4)o3)CC2)n1 257279805 OIGAXGUETMOUNH-SHTZXODSSA-N 399.520 4.027 0 40 GIAB Cc1ccccc1OCC(=O)NC(=S)Nc1nc2c(Cl)cccc2s1 408627986 PBJOJQWVXXXKKE-UHFFFAOYSA-N 391.905 4.150 0 40 GIAB O=C(c1cnccn1)N1C[C@@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 575143091 SNKMMRMLAYZUIB-KRWDZBQOSA-N 391.393 4.022 0 40 GIAB Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1 575615309 NLVNQIZYEJKMLN-UHFFFAOYSA-N 394.422 4.072 0 40 GIAB Cn1cc([C@H]2CN(C(=O)C3(c4cccs4)CCCC3)Cc3ccccc32)cn1 575619510 MHYHRGPMXGTTAJ-HXUWFJFHSA-N 391.540 4.468 0 40 GIAB O=C(NCC1(Cc2ccccc2)CCCCC1)c1ccnn1C1CCOCC1 597520443 JJJFWAJQMFKKEV-UHFFFAOYSA-N 381.520 4.158 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@H]1c1ccc(Cc2ccccc2Cl)nc1 607855247 QDURBAYBHSFBPV-FQEVSTJZSA-N 394.906 4.427 0 40 GIAB O=C(N[C@@H]1C[C@]1(F)c1ccccc1)N1CCC(c2ccc3cccnc3n2)CC1 656118578 MVEUJMZSDXQHMY-OFNKIYASSA-N 390.462 4.156 0 40 GIAB Brc1cccc(Oc2ccc(I)cn2)c1 685937514 HZASCYYWSHBLDZ-UHFFFAOYSA-N 375.991 4.241 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cc(F)c2ncccc2c1 1528329460 QJCGBMZCBLSJTA-UHFFFAOYSA-N 396.809 4.050 0 40 GIAB COc1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139259 RDHNSVLKFRBCKP-UHFFFAOYSA-N 390.395 4.092 0 40 GIAB biogenic Cn1cc(-c2ccc(CCNC(=O)Nc3ccccc3C(F)(F)F)cc2)cn1 1889274700 ZCYVEUMAHVPITB-UHFFFAOYSA-N 388.393 4.470 0 40 GIAB COc1ccc([C@@H]2Oc3ccc(Br)cc3C=C2[N+](=O)[O-])cc1OC 718151 GJKMNKFTBQPVQP-KRWDZBQOSA-N 392.205 4.218 0 40 GIAB COc1cc2cc(C)c(SCC(=O)NCc3cccs3)nc2cc1OC 928356 AYLHHPGAYPRWJO-UHFFFAOYSA-N 388.514 4.030 0 40 GIAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccccc4F)C3)n2)cc1 1362882 MHQHDKCLANAEDX-OAHLLOKOSA-N 396.422 4.296 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)N(c2ccccc2)C1 2291058 JFESBNYPQDBKIM-LLVKDONJSA-N 382.769 4.350 0 40 GIAB CCOc1ccc([C@H]2C[C@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1 2395993 NYEOYMYOFJILAF-HZPDHXFCSA-N 387.846 4.198 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)NCCCc3ccccc3)s2)c1 2637642 GEZHIQPCQCZHPN-UHFFFAOYSA-N 398.557 4.431 0 40 GIAB C[C@H](NC(=O)c1sc2cc(OC(F)F)ccc2c1Cl)[C@@H]1CCCO1 2790317 QACBCRAKQWVHKH-KWQFWETISA-N 375.824 4.453 0 40 GIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1O 3304156 FKVAJNIHFSIAAR-UHFFFAOYSA-N 377.421 4.379 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)c1 4105659 APUQTGNCFAKYNE-HHHXNRCGSA-N 399.903 4.157 0 40 GIAB FC(F)(F)c1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 4327811 QSLHQJGTXFNNSA-UHFFFAOYSA-N 387.390 4.497 0 40 GIAB O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1 4544020 JSQPLTJEWLROII-UHFFFAOYSA-N 377.799 4.014 0 40 GIAB CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccco1 4861133 MKZNYFYHRVRNIP-UHFFFAOYSA-N 386.477 4.078 0 40 GIAB COc1cccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1 4870716 NVAMSNIZTDTELU-UHFFFAOYSA-N 387.863 4.342 0 40 GIAB CC(C)c1ccc(NC(=O)NC2(C(=O)NCc3cccnc3)CCCCC2)cc1 4927417 JJVQFYKVXUGSAU-UHFFFAOYSA-N 394.519 4.346 0 40 GIAB COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2cc(C)ccc2C)c1C 4954292 UPASHFBJGDFLSM-UHFFFAOYSA-N 386.473 4.061 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(Cl)cc1Cl 5079913 FCZCXHYSGLUGPA-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COc1cccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)c1OC 5169335 ALWNZKUOUVKRFI-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 5244337 CSLSHTJCMYEBSX-UHFFFAOYSA-N 388.782 4.238 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)n1cnc2ccccc2c1=O 5270286 XUEAPVORHFVSGM-MRXNPFEDSA-N 375.350 4.005 0 40 GIAB COc1ccc(C2c3cc(O)c(OC)cc3Oc3cc(OC)c(O)cc32)cc1 5464492 HEIUAVFGXNGVOF-UHFFFAOYSA-N 380.396 4.410 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2)cc1 6082766 MUFAWNBDZUBAPZ-GFCCVEGCSA-N 377.473 4.124 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nnc3n2CCCCC3)c2ccccc2S1 6097226 HLDPXCAIWCQFOQ-CQSZACIVSA-N 388.562 4.014 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 6110749 RPPMCXJTNBUKIY-CQSZACIVSA-N 396.520 4.041 0 40 GIAB FC(F)Sc1ccc(NC(=S)NC[C@@H]2COc3ccccc3O2)cc1 6335292 FCTAEBLHASMXLM-GFCCVEGCSA-N 382.457 4.128 0 40 GIAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccccc2C)c1 6386512 GKRNCCJJYUNGGG-UHFFFAOYSA-N 399.516 4.016 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 6886990 ZRCQJVOFZJXPFL-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB O=C(NC1=NCCS1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 6937294 BAGQRWDMNFLOJP-UHFFFAOYSA-N 382.876 4.025 0 40 GIAB O=C(c1ccc(Br)o1)N1N=C(c2ccco2)C[C@H]1c1ccco1 7348709 TWEVIGGBLCFNQI-NSHDSACASA-N 375.178 4.220 0 40 GIAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 7928377 MPIHPPPFUSMKDF-GXTWGEPZSA-N 377.271 4.224 0 40 GIAB COc1cccc(-c2nn(Cc3ccccc3F)c(=O)c3nc(C)sc23)c1 8955930 OTGZSKPVJBTZMW-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(Cc2ccccc2F)CC1 9062709 BNRXWHULZHAFJV-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c(-c3ccc(F)cc3)cnn12 9106844 BYEDLZSHGHQQMH-UHFFFAOYSA-N 386.839 4.169 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2C(F)(F)F)NC(=O)N1 9516983 DEUKJQKUKBCQOC-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB COc1ccc(CN(Cc2c[nH]c3ccccc23)C[C@@H]2CCCO2)cc1OC 12187292 XELIEWXHXOQVKU-IBGZPJMESA-N 380.488 4.366 0 40 GIAB O=C(NC1CCN(C[C@H](c2ccccc2)C2CCCCC2)CC1)[C@@H]1CCCO1 12188796 FQKNNQQPTGBZMT-PKTZIBPZSA-N 384.564 4.110 0 40 GIAB CC(C)[C@@H]1c2cccn2CCN1C(=O)CCCc1nc(-c2ccccc2)no1 12220113 CODMZGATVDEHDP-OAQYLSRUSA-N 378.476 4.100 0 40 GIAB COc1ccc(-c2nnc3ccc(Oc4ccc(Cl)cc4OC)nn23)cc1 12408922 CZCYIOPXHJIDRG-UHFFFAOYSA-N 382.807 4.254 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cccc(NC(C)=O)c3)n2)c(OC)c1 12787264 VVPDSBCZWLUBJX-UHFFFAOYSA-N 397.456 4.038 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccsc1 12799654 APKDHVXTJQVKCE-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CCCc1noc(CSc2nc3sc(C)c(C)c3c(=O)n2CC(C)C)n1 12998874 HVSBFRMKBAYYII-UHFFFAOYSA-N 392.550 4.359 0 40 GIAB CN(C)[C@@H](CNC(=O)CCc1ncc(-c2ccccc2)o1)c1ccccc1Cl 13010416 NNQBHJDQYVFCLY-IBGZPJMESA-N 397.906 4.347 0 40 GIAB COc1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)O)cc1Cl 13080350 XGOPCRCJXVOVCZ-UHFFFAOYSA-N 385.803 4.218 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC[C@@H]3C)cc2)c1C 15796641 NSWREYJTQRUKRY-INIZCTEOSA-N 386.517 4.119 0 40 GIAB CC(C)Cn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccccc3nc21 16972061 JPACXWSHTBASCI-UHFFFAOYSA-N 398.463 4.180 0 40 GIAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(Cl)cc1 17156243 UJGDIOMFJGTFST-UHFFFAOYSA-N 392.912 4.432 0 40 GIAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(-c2ccccc2Cl)s1 17178035 AFUSOOUGRRYVMW-VURMDHGXSA-N 385.832 4.239 0 40 GIAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 17986728 PIOFVHMFVWYPOQ-KYNGSXCRSA-N 376.456 4.173 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)c2cccs2)cc1 18156431 QEWCILYTBWOMJZ-UHFFFAOYSA-N 394.452 4.001 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)c1cnc(-c2ccc(Cl)cc2)nc1 19661793 VRMGJHLFTUJFTB-UHFFFAOYSA-N 385.826 4.087 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2ccc(Cc3ccc(F)cc3)cn2)C1 19693002 PWIFBKKNEJEKKC-QFIPXVFZSA-N 376.431 4.025 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 19717774 PWAZSTCMQHBGOB-LJQANCHMSA-N 391.471 4.021 0 40 GIAB CC(C)c1ccc(-n2ccc3nc4ncnn4c(-c4ccccc4)c3c2=O)cc1 19960165 VPVJAWNIXQCECX-UHFFFAOYSA-N 381.439 4.219 0 40 GIAB COc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 20144908 NLLGAIYZKAUVNL-UHFFFAOYSA-N 383.444 4.459 0 40 GIAB CCS(=O)(=O)N1CCc2cc(-c3csc(NC4CCCCC4)n3)ccc21 21908574 GZKATZOMOAVXPC-UHFFFAOYSA-N 391.562 4.267 0 40 GIAB CCCn1nc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1=O 23010567 OPGPBBFAIWHPAT-UHFFFAOYSA-N 383.835 4.351 0 40 GIAB O=c1cc(-c2ccoc2)nc(-c2cccc(CN3CCc4ccccc4C3)c2)[nH]1 23398778 BYRYWUQCTRCEPR-UHFFFAOYSA-N 383.451 4.255 0 40 GIAB COc1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cn1 24604930 HGWUEVSNMAFNCD-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB CCc1ccc(O[C@H](C)C(=O)NCCc2csc(-c3ccccc3)n2)cc1 27992605 ZDMXMOABYVEDGP-MRXNPFEDSA-N 380.513 4.499 0 40 GIAB O=C(Nc1cccnc1-n1cccn1)c1csc(-c2ccc(Cl)cc2)n1 31543439 DEVXILCNUQJAFN-UHFFFAOYSA-N 381.848 4.297 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)cc1 32910234 CKVNNOMNOMWANW-MRXNPFEDSA-N 388.467 4.464 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1F)c1cccc(F)c1 35312803 NLTVDPJNCVOXFG-AYHJJNSGSA-N 399.441 4.312 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)CCc3nc(-c4ccccc4)no3)o2)cs1 40012243 GPJNTWDPMNEACO-UHFFFAOYSA-N 394.456 4.011 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2CCCc3ccccc32)cc1C 41095866 FOOZIQDYEFSGIS-UHFFFAOYSA-N 380.307 4.207 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 48364880 VSZSNNXAUKSTIO-OXJNMPFZSA-N 396.491 4.051 0 40 GIAB CC(C)Oc1ccc(CC[C@H](C)NC(=O)c2csc(-c3ncccn3)n2)cc1 55701480 ICCOXYGKIAZBGJ-HNNXBMFYSA-N 396.516 4.138 0 40 GIAB O=C(Nc1cc(-n2cccc2)ccc1F)c1ccc(OCC(F)(F)F)nc1 58266282 SSGNFCXMQSRVDT-UHFFFAOYSA-N 379.313 4.205 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 59351867 UPQMFWBKQGHONP-DYVFJYSZSA-N 377.868 4.392 0 40 GIAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)(C)C)ccc3o2)cc1 59723920 QSDISASCROVMPD-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB CCc1nc(C)c(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)s1 65475578 DXBKOKMMUVCMRR-UHFFFAOYSA-N 386.517 4.027 0 40 GIAB Cc1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)F)c2ncccc12 65859677 HMJXNEZSDIEFQD-UHFFFAOYSA-N 382.370 4.133 0 40 GIAB CCc1ccccc1NC(=O)N(Cc1ccccc1)[C@H](C)CN1CCOCC1 72242473 AEOCXHCSYNLHRR-LJQANCHMSA-N 381.520 4.004 0 40 GIAB CCC(CC)C(=O)N1CCC[C@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1 72340902 CKLWALAAZAVPGS-AWEZNQCLSA-N 382.430 4.199 0 40 GIAB CSc1ccc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)cc1 72392769 MHYGVICJSYWNIX-UHFFFAOYSA-N 392.528 4.346 0 40 GIAB O=C(Cc1ccccc1C(=O)O)Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1 72401385 KXVPTKSLODAFBN-UHFFFAOYSA-N 391.379 4.057 0 40 GIAB CCc1nc([C@@H]2CCCN(C(=O)Nc3ncc(-c4ccccc4)s3)C2)no1 83830398 FSYWMSFPEDZLNI-CQSZACIVSA-N 383.477 4.167 0 40 GIAB O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1cnc2ccccc2n1 84603911 XJLIHTYEPCGSRM-UHFFFAOYSA-N 389.459 4.290 0 40 GIAB O=C(Nc1ccc(I)cc1F)c1ccc(Cl)cc1 84847466 VRHQGOFBSOIEGK-UHFFFAOYSA-N 375.568 4.336 0 40 GIAB Cc1cc(C(=O)Nc2nc(C(C)(C)C)cc(C(C)(C)C)n2)c2c(C)noc2n1 89582883 ZXGHPXSLMLJWAN-UHFFFAOYSA-N 381.480 4.477 0 40 GIAB O=C(C[C@H]1OCCc2ccccc21)Nc1cccc2oc(C(F)(F)F)nc12 89865411 ZROWOWUFAMAGOA-OAHLLOKOSA-N 376.334 4.489 0 40 GIAB CCn1cnnc1[C@H]1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1 95395957 QOJOGKSPSZDUKX-INIZCTEOSA-N 390.516 4.354 0 40 GIAB CCN(Cc1cccc(F)c1)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 95947836 OXWFBKMLHOYEIY-UHFFFAOYSA-N 388.443 4.091 0 40 GIAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1sc(N2CCCCC2)nc1Cl 96133917 RVMIDKHLNSQEIY-RAXLEYEMSA-N 391.855 4.270 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)ccn1 96223769 AFTVHFWLELWYDF-UHFFFAOYSA-N 381.457 4.447 0 40 GIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc3ccccc23)CC1=O 96590630 DCUPXSNEVHOTSK-OAHLLOKOSA-N 394.858 4.493 0 40 GIAB CCN(C(C)=O)c1nc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)cs1 96931057 AZBWVGDTSYMNEZ-WOJGMQOQSA-N 391.452 4.014 0 40 GIAB S=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)N[C@@H]1C[C@H]2CC[C@H]1C2 105763563 GSUWGIMVSYYPSF-RLFYNMQTSA-N 381.549 4.147 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccsc2n1)c1ccc2nsnc2c1 206893325 JNULUGBIJDHHDF-UHFFFAOYSA-N 377.454 4.320 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(N[C@H](C)c2ccccc2)c(C(=O)O)c1 217649649 RBSUSVBWBVIJHS-OAHLLOKOSA-N 390.505 4.026 0 40 GIAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1OC 219028601 ZTNDAKKCBAAQPV-QGZVFWFLSA-N 393.483 4.373 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219334269 MUURRMYUSHRQLY-IBGZPJMESA-N 379.460 4.169 0 40 GIAB COc1cc(CNC(=O)COc2ccc3ccccc3c2)ccc1OC(C)C 222833640 QEQLREBBUWFZNQ-UHFFFAOYSA-N 379.456 4.331 0 40 GIAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222918512 YNUVSPCQKSQDOK-SFHVURJKSA-N 384.495 4.092 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223092919 JHBUJFWMFUTVNJ-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB Cc1cccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 223940914 UZGNKVVQJWANBP-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Sc2ccccc2)nc1 224046775 JESKEGJKIRAJGU-UHFFFAOYSA-N 395.509 4.448 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224174721 LMBWTUNKVCWICC-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2)ccc1N(C)S(=O)(=O)c1ccccc1 224188260 CZDRMEINSBEISV-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)c2cc(F)ccc2OC)c2ccccc2O1 224330711 VFRGTGXIAZEXEG-INIZCTEOSA-N 393.480 4.195 0 40 GIAB CCCOc1ccc(CCC(=O)N2CC[C@@H](N3CCc4ccccc4C3)C2)cc1 225685700 WXNIHACIYACVDH-HSZRJFAPSA-N 392.543 4.067 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225715890 RFOAWQLQPUJHBG-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1)C1CC1 225724323 MLFJYHRZVBZOPB-HSZRJFAPSA-N 388.552 4.475 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)c1 253571231 ORTNTWWDHHQGEM-UHFFFAOYSA-N 382.533 4.312 0 40 GIAB CCC[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Nc1cccc(F)c1 257266037 MBHYKWVCNIMSMF-OXJNMPFZSA-N 376.497 4.117 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 260743701 PUUWKCXYTDHJIO-ZSFSRSCVSA-N 380.513 4.132 0 40 GIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1 408615898 UKWJDOBCULGKAD-UHFFFAOYSA-N 392.430 4.407 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)cc1 409095287 HKCIHGAHCGWAAA-UHFFFAOYSA-N 381.505 4.035 0 40 GIAB CCOc1c(Cl)cc(NC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1Cl 545232853 AXLRRKKMAQZMFH-GFCCVEGCSA-N 397.306 4.222 0 40 GIAB O=C(C1CC1)N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585263042 WXAKCDGUGRVGIW-OAHLLOKOSA-N 380.879 4.166 0 40 GIAB Cc1ccc(OCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)c(C)c1 585264970 CNHOUOJWFFVJSE-UHFFFAOYSA-N 391.471 4.050 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CC[C@@H](C2CCC2)C1 665678347 QRVIADIKAGOSQS-MRXNPFEDSA-N 378.501 4.258 0 40 GIAB COc1ccc(OC(=O)c2cc(Br)ccc2Br)cc1 643175 CDFHKCCIGZEQCW-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 646759 XURYACGLNVAGGK-UHFFFAOYSA-N 389.517 4.371 0 40 GIAB COc1ccc(Nc2nc(C)nc3c2cnn3CCc2ccccc2)cc1OC 646863 DSNHHWBJJPVBBV-UHFFFAOYSA-N 389.459 4.138 0 40 GIAB CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1 812281 XROLZSXQXLIELK-UHFFFAOYSA-N 380.444 4.145 0 40 GIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 991738 LXEXVWCEQZZEKG-HNNXBMFYSA-N 386.407 4.102 0 40 GIAB COc1ccccc1C(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 1346719 OJKIKNXIMUARDM-UHFFFAOYSA-N 390.483 4.430 0 40 GIAB Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 1428974 WJGHFXLZOYGTCR-UHFFFAOYSA-N 382.895 4.465 0 40 GIAB O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc2c(c1)OCO2 1586164 FRKZEADZOHQZKP-UHFFFAOYSA-N 376.290 4.424 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 2204346 IZHWMCAVLMKUAU-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccn(COc2ccccc2F)n1 2786380 LUCDMYZOIREZGU-UHFFFAOYSA-N 390.212 4.074 0 40 GIAB C[C@H](NC(=O)c1sc2cccc(OC(F)F)c2c1Cl)[C@H]1CCCO1 2790963 YYQPICOKVBVKLV-DTWKUNHWSA-N 375.824 4.453 0 40 GIAB O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc(F)cc1 3007341 DQYPDKZNCNTVHA-UHFFFAOYSA-N 393.896 4.406 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)o1 3174220 AXUAFMLPZIUSAR-UHFFFAOYSA-N 382.344 4.010 0 40 GIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 3527877 LFZCZWAZAQZQAH-SNVBAGLBSA-N 392.383 4.174 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 3592995 DFMYALSHPUMBKZ-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB Cc1ccc(Nc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 4675305 GBFDKAYUPXXIRR-UHFFFAOYSA-N 396.491 4.297 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(C)cc1 4699026 ROUYWPLXQJJZKG-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccccc1 4816900 USRCDZLPFLRYCR-RBUKOAKNSA-N 376.460 4.154 0 40 GIAB CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@@H](c2ccc(C)cc2)NC(=S)N1 4953343 BATUCIUOXOYVGZ-GOSISDBHSA-N 385.920 4.388 0 40 GIAB Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc1Cc1ccccc1 5312500 FJKVLRWDNSBLPZ-ZDUSSCGKSA-N 386.908 4.477 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@H](C)CCc3ccccc3)ccc12 5342910 BUCVBQDAXJNWEA-QGZVFWFLSA-N 393.483 4.262 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(C)=O)nc3N2)cc1 5561249 ZQQQEFRFGODMMB-ZWKOTPCHSA-N 397.866 4.045 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1OC 5840771 WRGFHKNKSLZAMN-UHFFFAOYSA-N 385.460 4.321 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(CN3CCCC3)cc2)c1 5944754 KNDQEFMAIQDKMX-UHFFFAOYSA-N 397.544 4.196 0 40 GIAB O=C(CSc1ccc([N+](=O)[O-])cn1)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21 6045723 KWBTVALNOJZJRZ-GDBMZVCRSA-N 397.481 4.084 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccccc1 6140462 MGNWTPPJMRVOCS-UHFFFAOYSA-N 376.844 4.005 0 40 GIAB CCCOc1ccc(CNC(=O)c2ccc(Br)cc2)cc1OC 6204670 UWQMAXXJYWKJKR-UHFFFAOYSA-N 378.266 4.177 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc3ccccn23)cs1 6582684 QKNFCJFQGHAUAM-UHFFFAOYSA-N 381.486 4.163 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 6589831 RLDSSOZRQOAQJH-UHFFFAOYSA-N 383.473 4.003 0 40 GIAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(OC)cc2)C(c2ccccc2)=N1 6818747 AJTVXMBGKDYDAG-NRFANRHFSA-N 381.501 4.395 0 40 GIAB CCOc1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1OCC 6949706 LYMWHPFORQGUQN-UHFFFAOYSA-N 385.485 4.116 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1 7615775 HKZXHVLDDOQMQR-UHFFFAOYSA-N 397.475 4.028 0 40 GIAB O=C(OCc1nc(-c2ccsc2)no1)c1ccc(NC(=O)c2ccco2)cc1 7873379 PRGWNCPRCQQBBG-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cn1 8077912 PSVMVWKGIGNQBF-UHFFFAOYSA-N 376.441 4.257 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1 8184510 ZTFDYKBNYDZXCW-SECBINFHSA-N 394.909 4.315 0 40 GIAB COc1ccccc1-c1nc(CSc2nc3nc(C)cc(C)n3n2)cs1 8428100 ZQNYQYMCSJOSII-UHFFFAOYSA-N 383.502 4.166 0 40 GIAB O=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2[nH]1 8649092 GTYSYCWYTPLJTK-UHFFFAOYSA-N 399.859 4.436 0 40 GIAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1 8903208 YODVJSSVWJLAQF-UHFFFAOYSA-N 398.440 4.234 0 40 GIAB Cc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)s1 9929532 FZRWAIKCUWRFJO-UHFFFAOYSA-N 382.942 4.221 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 10557726 OPOBFMDQOIAEHR-UHFFFAOYSA-N 392.484 4.013 0 40 GIAB O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cccc(N2CCCC2=O)c1 10979822 CLHYRSAIXVTAFY-UHFFFAOYSA-N 378.350 4.007 0 40 GIAB COc1cc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)ccc1N1CCCC1=O 12073885 OPAWHARIHCKADK-ZDUSSCGKSA-N 384.501 4.261 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3O)cc2)cc1C 12556925 DWQMHZNGANFFMT-UHFFFAOYSA-N 396.468 4.062 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1OC 12776407 FNDNBHBBOYLOBX-UHFFFAOYSA-N 382.485 4.108 0 40 GIAB O=C(Nc1ccccc1)N1CCC(NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1 12798570 OTSVSMBCWUFTKW-UHFFFAOYSA-N 397.906 4.184 0 40 GIAB C[C@H]1CN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H](C)O1 12857753 LQMSRCXMPDAAPQ-GASCZTMLSA-N 380.315 4.339 0 40 GIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)Nc4nccs4)c(C)c32)c1C 12897501 SLQUHAQCUZKGGJ-UHFFFAOYSA-N 382.441 4.411 0 40 GIAB biogenic COc1cc(Br)c(OC)c(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1 12915933 YETYEUJOALWEON-WBMJQRKESA-N 382.298 4.261 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)CCc2nnc(-c3ccsc3)o2)cc1 12983315 CMSOAYJJAMSUOQ-UHFFFAOYSA-N 398.488 4.354 0 40 GIAB Cc1nc(-c2cc(C(=O)Nc3ccc(Br)cc3)n(C)c2)cs1 12997156 MENPYFFJONIYCR-UHFFFAOYSA-N 376.279 4.472 0 40 GIAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccccc1OCC(F)(F)F 13005892 FAMYBXLHFWVCAD-UHFFFAOYSA-N 397.378 4.311 0 40 GIAB COc1cc(CNC(=O)c2ccccc2Br)ccc1OC(C)C 13669736 AAYYBYTUOHPKDN-UHFFFAOYSA-N 378.266 4.175 0 40 GIAB O=C1CCCN1c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 14251055 JVLZMIOSHXKTRB-GOSISDBHSA-N 391.496 4.400 0 40 GIAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl 15181413 MWYJDVTYHUMRRF-SECBINFHSA-N 378.215 4.054 0 40 GIAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(-c2ccccc2)nc2ccccc12 15646255 CDTKOWTXRLCAGO-UHFFFAOYSA-N 392.422 4.130 0 40 GIAB O=C(CC1CCCC1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15744169 OVSDWUQHOOHPKA-UHFFFAOYSA-N 394.443 4.284 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 17248194 BVIJIPBWIANOQT-UHFFFAOYSA-N 398.528 4.055 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc2c(s1)-c1ccccc1OC2 17792588 WKYFOMQHUCQLRN-UHFFFAOYSA-N 393.464 4.351 0 40 GIAB C[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1 18048240 YGPJMBQDYGGHMK-CYBMUJFWSA-N 375.350 4.262 0 40 GIAB O=C(CC1CCCC1)N[C@H](Cc1cc(=O)[nH]c(C2CCC2)n1)c1ccc(F)cc1 19332453 PLKURMKMDQLRIW-HXUWFJFHSA-N 397.494 4.157 0 40 GIAB O=C(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)c1ccnn1C(F)F 19375829 SXRNJZHWUBYDEW-UHFFFAOYSA-N 381.386 4.192 0 40 GIAB O=C(c1c[nH]nc1-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 19714645 CXIJQXCHKPVJKP-LJQANCHMSA-N 389.455 4.215 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1Cl 20142400 MZOUTUFGPWZCRF-UHFFFAOYSA-N 384.215 4.351 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)c1 20151547 FAUGKMAPKROTRQ-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 20459547 ANNXCWSEYGQAMD-KRWDZBQOSA-N 389.908 4.040 0 40 GIAB CCCOc1cccc([C@@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)c1 20672388 BPGVFJKKWFIKIE-HXUWFJFHSA-N 377.444 4.287 0 40 GIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H]([C@H]2CC=CCC2)n2c1nc1ccccc12 20675276 IXIAVJMBTOLWCN-DBVUQKKJSA-N 395.503 4.260 0 40 GIAB O=C(O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 20895348 ATFSGVWLJZDSTG-UHFFFAOYSA-N 378.862 4.379 0 40 GIAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c(OC)c1 20991430 BLZWNJDBBVHJSO-AWEZNQCLSA-N 385.460 4.185 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)co1 21111014 ZJFMVZRRSVLSRR-UHFFFAOYSA-N 382.363 4.470 0 40 GIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2C[C@H](C)O[C@H](C)C2)cc1Cl 21577177 NDYYQAOEPAKUJA-MDOVXXIYSA-N 388.895 4.138 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccc(F)cc1 22075264 MAVDRGTUKJIOED-OAQYLSRUSA-N 381.447 4.237 0 40 GIAB CC(C)c1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(C)(=O)=O 22380627 JETNXSWQMQAHCQ-UHFFFAOYSA-N 396.512 4.368 0 40 GIAB Cc1noc(-c2ccc(C(=O)NCc3csc(-c4ccccc4)n3)cc2)n1 23009156 LOVHYOMFWZBNFZ-UHFFFAOYSA-N 376.441 4.099 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(NC(=O)C2CC2)c1 23016899 DKSTUNOVIILBMK-UHFFFAOYSA-N 389.411 4.133 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)o1 23055070 FEELKTDURQMBFG-RKMUZTOVSA-N 379.435 4.195 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(Cl)c1 25181275 NNLSRJUNINHVAE-UHFFFAOYSA-N 375.881 4.252 0 40 GIAB Cc1nn(C)c(C)c1CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1 25447643 OTWUHQKTXWNWLG-UHFFFAOYSA-N 390.459 4.318 0 40 GIAB C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(-c2ccccc2)cc1 29098672 OZKMJCMEERBRIP-HNNXBMFYSA-N 384.435 4.070 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)s1 29243506 ODSYYSBWLCQWNU-UHFFFAOYSA-N 386.454 4.098 0 40 GIAB CCCn1nc(C(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2c1=O 32857514 CEVLYJJWIDLVGT-UHFFFAOYSA-N 389.499 4.048 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cccc(N3CCCC3=O)c2)c1 32906469 DFCSYYRRBSVMQZ-UHFFFAOYSA-N 379.460 4.050 0 40 GIAB O=C(Cn1cccc(C(F)(F)F)c1=O)N(Cc1ccccc1)c1ccccc1 32909315 YPTPWFONNXTKCS-UHFFFAOYSA-N 386.373 4.101 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)ncn2-c1ccccc1 36709138 VUMCCOJPVNMXRD-UHFFFAOYSA-N 395.422 4.006 0 40 GIAB Cc1cc2nc(Sc3nnc(-c4cccnc4)n3C3CC3)c3ccccc3n2n1 40071538 YCIKWFNXJWIYBX-UHFFFAOYSA-N 399.483 4.331 0 40 GIAB COc1ccc(NC(=O)N(C)Cc2ccc(Br)cc2)c(OC)c1 40098631 FGOICRLHJRCJRD-UHFFFAOYSA-N 379.254 4.130 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)OCCN1CC[C@@H](c2ccccc2)C1 45221530 UBZWHHLIJZTBIQ-MRXNPFEDSA-N 394.298 4.405 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCc3ccccc3F)n2)C1 45754625 JXQXDEKYESZDFE-GJZGRUSLSA-N 375.513 4.331 0 40 GIAB O=C(NC[C@H]1Cc2ccccc2O1)Nc1cccc(NC(=O)c2ccccc2)c1 48312696 ZZGKUSZRCZSHBX-HXUWFJFHSA-N 387.439 4.064 0 40 GIAB Cc1cc2ncn(C[C@H](O)CSc3nnc(C4CCCCC4)o3)c2cc1C 51205396 JLWJHQHMAHYVBK-INIZCTEOSA-N 386.521 4.237 0 40 GIAB COC(=O)c1cccn1C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 58175291 YLRKSEUQPOJGFE-UHFFFAOYSA-N 381.259 4.059 0 40 GIAB Cc1cc(C(=O)Nc2ccc(OC(F)F)c3ncccc23)c2c(C)noc2n1 65859255 YFWLEWWNFRRTFY-UHFFFAOYSA-N 384.342 4.242 0 40 GIAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccccc2C(F)(F)F)c1 66391097 LYHLKSJHYPDFGK-QWHCGFSZSA-N 393.409 4.342 0 40 GIAB COc1cccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)c1 67258377 UYASCOAFURVUFZ-UHFFFAOYSA-N 389.480 4.141 0 40 GIAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc2c(c1)CCN2C(C)=O 71844287 UZSMLHZPZHVPDI-GMAHTHKFSA-N 376.500 4.394 0 40 GIAB CC(=O)N1CCC(N2CCC[C@@H](c3cccc(Cc4cccc(C)c4)n3)C2)CC1 72350202 XNTLBEVPFQKWTK-JOCHJYFZSA-N 391.559 4.171 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)C(C)(C)C 79025379 JJTHUWPJUSELOK-OAQYLSRUSA-N 393.462 4.197 0 40 GIAB Cc1nn(C)c(C)c1[C@H]1SCC(O)=Nc2ncn(-c3ccc(Cl)cc3)c21 95474134 PLIQNILXYSALEU-QGZVFWFLSA-N 387.896 4.300 0 40 GIAB COC(=O)C[C@H](c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)C(C)C 96114491 IBEOQSSKLWJOMF-AWEZNQCLSA-N 382.412 4.174 0 40 GIAB biogenic COc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCN2C3=O)cc1Cl 97151887 NOZRGYCQCWPQLO-IBGZPJMESA-N 399.878 4.003 0 40 GIAB Cc1ccc(Cl)c2s/c(=N\C(=O)c3cc4ccccc4oc3=O)n(C)c12 100704016 JXWJHDUBRDFLLG-VZCXRCSSSA-N 384.844 4.049 0 40 GIAB CC1(C)[C@@]2(C(=O)NCCc3ccccc3)CC[C@@]1(C)c1nc3ccccc3nc12 100901048 WMNIGZMMSQDKEM-DQEYMECFSA-N 385.511 4.318 0 40 GIAB CC[C@H]1CCCCN1C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354212 MJNKMMWOVYNRRA-IBGZPJMESA-N 389.499 4.335 0 40 GIAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1O 169678386 DTEURNFLCFXMBC-PEIKOTFYSA-N 375.515 4.193 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 216470102 HSOUZZOZTFAFJX-OAHLLOKOSA-N 391.464 4.349 0 40 GIAB CCOc1cc(C(=O)OC)cc(Br)c1OCc1ccc(F)cc1 216830806 LQDJDOMQKZOAPT-UHFFFAOYSA-N 383.213 4.353 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1 222886263 MSWYWGIDRBIRLU-GOSISDBHSA-N 375.852 4.485 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223091867 KTQNLHKLYQNBCU-SFHVURJKSA-N 384.495 4.010 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223283544 KBQAJPHELFIRER-IBGZPJMESA-N 398.522 4.319 0 40 GIAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCCOCC)c1ccccc1 223345311 FMMDCCSYRDZQQT-QHCPKHFHSA-N 396.531 4.099 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223639311 MUBXJLXHYXVXFV-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224180704 MVIPFJQXZWCSES-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 224241631 OAYUOUOIMKPORN-UHFFFAOYSA-N 394.924 4.003 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224732751 QASRNGHLBAJWTI-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB COc1cc(C)c(C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1C(C)C 225669745 MXNYZNCSZNFDHL-UHFFFAOYSA-N 379.460 4.415 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN2[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)c(C)c1 247659349 RJFHIKMMAIPMGB-ICWLXMKVSA-N 382.548 4.098 0 40 GIAB Cc1cccc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)n1 257253882 KAQRXRCZBVLNHY-QGZVFWFLSA-N 379.435 4.128 0 40 GIAB Cc1noc(C)c1-c1cccc(C[C@@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 257334624 YGSBOEMCZCDHJF-SGWGQVFISA-N 387.483 4.458 0 40 GIAB O=C(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1CCCCCC1 408828610 IDLINMIRGLZYGN-UHFFFAOYSA-N 377.532 4.025 0 40 GIAB Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(F)cc1 409105834 LBMALKKVNFNMJL-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB Cn1c2c(s/c1=N\C(=O)C13CC4CC(CC(C4)C1)C3)CCc1ccccc1-2 409194339 AVPWETXMEJJPRI-GYHWCHFESA-N 378.541 4.496 0 40 GIAB Cn1c2c(s/c1=N\C(=O)c1ccccc1Br)CCc1ccccc1-2 409196736 WUZJSOLZDLOEOF-VZCXRCSSSA-N 399.313 4.356 0 40 GIAB Cc1nc(Nc2nccs2)cc([C@@H]2CCN(C(=O)/C=C/c3ccccc3)C2)n1 585291660 DWVJDXQMZXFUAS-IWAYRVGRSA-N 391.500 4.014 0 40 GIAB Cc1ccccc1[C@@H]1CN(CC[S@](=O)c2cc(Cl)ccc2Cl)CCO1 610217880 VXVDQUCGDYEMGH-BVZFJXPGSA-N 398.355 4.483 0 40 GIAB O=C(N[C@H]1Cc2ccc(C(=O)O)cc2C1)OCC1c2ccccc2-c2ccccc21 685939384 DWLVTLOPSTYFRV-SFHVURJKSA-N 399.446 4.391 0 40 GIAB O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H]1CCN(Cc2ccsc2)C1 1775967044 CFUPEOGJTQLLLB-OAHLLOKOSA-N 383.344 4.378 0 40 GIAB CC(C)COC(=O)N1CCC([C@H]2CCCCN2C(=O)Cc2ccsc2)CC1 2056226506 SKWGCCJQBYTOLU-LJQANCHMSA-N 392.565 4.176 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 990261 FROLNMMGVQMHDE-OALUTQOASA-N 380.444 4.077 0 40 GIAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccccc32)cc1 1306039 PKBFNXKOJSZQDD-QPPBQGQZSA-N 381.435 4.344 0 40 GIAB COc1ccc(N(CCN(C)C)C(=O)C(c2ccccc2)c2ccccc2)cc1 1758894 XXEULDXRJCGDQD-UHFFFAOYSA-N 388.511 4.422 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CC)cc1 2241462 IUXVOGOSFUKVML-UHFFFAOYSA-N 386.546 4.244 0 40 GIAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1 2734420 HTSCWHBCXAMUJL-UHFFFAOYSA-N 387.501 4.382 0 40 GIAB Clc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)n3nnnc3N2)cc1 2914688 WJCLOIRSJDGSMA-LSDHHAIUSA-N 390.672 4.235 0 40 GIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(OC(F)F)cc1 3271394 QEHIZCBRPTZCAD-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C 3482238 SLINUDAKZZHYNB-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3cccc(C)c3)nc2C)c1 4392857 KHKBPZPVQWNTPM-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(C(=O)CSc2nnc(Nc3cccc(OC)c3)s2)cc1 4501327 ZHUWTTAXORXWEQ-UHFFFAOYSA-N 387.486 4.274 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1F 5019754 YZVBLTIXKVNEIS-UHFFFAOYSA-N 395.430 4.432 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(C)cc2)c(OC)c1 5256429 DPCIIDNMHRKQDC-QFIPXVFZSA-N 391.471 4.451 0 40 GIAB C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)NCc1ccccc1 5584762 JONTULTTXDVOSI-CQSZACIVSA-N 387.526 4.027 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl 5795917 SBPOWVRFTVDZIB-KRWDZBQOSA-N 391.254 4.322 0 40 GIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 6314449 GBGWMRLKBCJPIP-JTQLQIEISA-N 393.814 4.407 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cnc(Cl)c(Cl)c1 6510632 JJFWNFMNGWDAHW-UHFFFAOYSA-N 388.254 4.252 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3Cl)c2)C1 6680924 YVQPMBBULKEKPN-GFCCVEGCSA-N 398.937 4.074 0 40 GIAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccccc1Oc1ccccc1 7046656 AWUVBKYFKWCOIA-UHFFFAOYSA-N 392.455 4.127 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(Cl)cc1 7068518 WWHTVOUFYQWYHV-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB Cc1c(-c2ccccc2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12 7786058 CSEAOFYIVGPWDC-UHFFFAOYSA-N 387.512 4.388 0 40 GIAB Cc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 7978968 FYHWGKUNPHCSEI-UHFFFAOYSA-N 383.391 4.288 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccncc1 8845953 ATDFOWUPYLYEKJ-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 8961188 OITDPCOGPFIKCA-UHFFFAOYSA-N 394.452 4.408 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 8993234 YFLWABMKDLQYLU-NRFANRHFSA-N 376.387 4.321 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2N1 9217184 SQOXUGIEFNWCFV-UHFFFAOYSA-N 375.862 4.246 0 40 GIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1 9355820 VGSDNUYEECDXJS-UHFFFAOYSA-N 398.513 4.431 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 9525730 QHLUUYKISKFHJE-ZDUSSCGKSA-N 391.254 4.188 0 40 GIAB Cc1ccc2c(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)coc2c1C 9678817 QHLUHIWMEHRNLF-UHFFFAOYSA-N 387.443 4.219 0 40 GIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC(C(C)C)C(C)C 10329457 ROBMIUVOGIDHTP-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1c(C)cccc1C)S(C)(=O)=O 10433896 IITRNIUPGMCKOA-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB O=C(CSc1nccc2ccccc12)Nc1cnn(Cc2ccc(F)cc2)c1 12148317 MBGYEBPRZQBPOJ-UHFFFAOYSA-N 392.459 4.350 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)cc1 12292885 QCVUDNAAZPNSCD-UHFFFAOYSA-N 375.472 4.061 0 40 GIAB O=C(NCc1cccc(Cl)c1)N1CCN(Cc2ccc(Cl)s2)CC1 12734471 RFYKRAOQFNCDEL-UHFFFAOYSA-N 384.332 4.082 0 40 GIAB O=C(c1ccccc1COc1ccccc1)N1CCN(Cc2ccccc2)CC1 12998846 JZVWEONCUSBQJQ-UHFFFAOYSA-N 386.495 4.224 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)c1C 13017378 JVXRMYURODOFPT-KRWDZBQOSA-N 399.516 4.038 0 40 GIAB CCC(CC)N(C)S(=O)(=O)c1cc(Br)ccc1Br 13020296 VJUJXOPZRDUUBR-UHFFFAOYSA-N 399.148 4.021 0 40 GIAB Cc1ccc(CN2Cc3cc4c(C)nn(-c5ccc(F)cc5)c4nc3OC2=O)o1 13227382 ANSQWZUZVPSDSK-UHFFFAOYSA-N 392.390 4.284 0 40 GIAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccnc2)cc1 13465183 RENCWGNKQFGMHG-UHFFFAOYSA-N 399.450 4.169 0 40 GIAB CC[C@H]1CCCCN1CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 13613675 ONCQWUVHKKALEN-HNNXBMFYSA-N 393.380 4.067 0 40 GIAB CCN1CCC[C@@H]1CN(Cc1cccs1)Cc1[nH]nnc1-c1ccccc1 19527203 KTBSMJCVSIEVOU-GOSISDBHSA-N 381.549 4.020 0 40 GIAB O=C(Cc1cccc2cccnc12)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 19716236 KPNFWRHYQAFTKL-HXUWFJFHSA-N 388.467 4.302 0 40 GIAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccc(C)c(C)c2)o1 20196887 CTVVONWIMXEXLY-UHFFFAOYSA-N 383.473 4.017 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccc(C)cc1 22074774 AZCMGAFENCOUPW-JOCHJYFZSA-N 377.484 4.406 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc3ccccc23)ccc1N1CCCC1=O 22515472 PKVMEKSKDYVMMA-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)C1CCCCC1 23566271 TZDSEPSVBLLMAD-ZDUSSCGKSA-N 378.929 4.192 0 40 GIAB O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2cccs2)CC1 23736022 JELQMFREWKVWNZ-UHFFFAOYSA-N 399.741 4.122 0 40 GIAB C[C@@H](c1ccc(Cl)cc1)N(C)S(=O)(=O)c1ccccc1Br 28042704 LEOQZSZUKXNTBJ-NSHDSACASA-N 388.714 4.484 0 40 GIAB CCc1ccc(OCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1 28231573 OYILCTLYFCUBHF-UHFFFAOYSA-N 379.412 4.445 0 40 GIAB CC1CCN([C@@H](CNC(=O)COc2ccccc2Cl)c2cccs2)CC1 28291534 ZMAGLUQBSMOOES-KRWDZBQOSA-N 392.952 4.370 0 40 GIAB Cn1c(SCc2csc(Cc3ccccc3)n2)nc2sccc2c1=O 31649947 HZSYQUPJYMJFTA-UHFFFAOYSA-N 385.539 4.335 0 40 GIAB Cc1ccc(C(=O)NC(=S)/N=c2/[nH]c3c(Cl)c(Cl)ccc3s2)cc1 32126890 VEWFFHWHPADTOC-UHFFFAOYSA-N 396.324 4.460 0 40 GIAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C)cc3)N(C)C)no2)cc1 32622803 TUPOIFADLHCNRH-NRFANRHFSA-N 393.487 4.081 0 40 GIAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(SC2CCCC2)cc1 32809467 LMIJBGPKHYADLQ-UHFFFAOYSA-N 382.485 4.085 0 40 GIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1c(F)cccc1Cl 32904565 AIMKFBXHAAACNU-UHFFFAOYSA-N 375.749 4.488 0 40 GIAB Cc1ccc(CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1 33735092 GSQKWDHSLUMPBW-INIZCTEOSA-N 380.517 4.215 0 40 GIAB O=C(O)CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1 33870809 BSZMAEYLXCUJGJ-UHFFFAOYSA-N 398.484 4.164 0 40 GIAB C[C@H](NC(=O)COc1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1 36394818 MUOYKBQNQQQANZ-INIZCTEOSA-N 392.430 4.334 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)o2)cc1 40050792 IKUULQUIYZPYRX-GJZGRUSLSA-N 381.398 4.215 0 40 GIAB O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nccc(-c3ccncc3)c12 40266803 AAOOTSBBXBJDTG-UHFFFAOYSA-N 383.333 4.143 0 40 GIAB CC(C)C(=O)Nc1nc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cs1 44347167 VJAOIFFRNUTHGN-AWEZNQCLSA-N 385.533 4.036 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccccc3F)C2)c1 44865842 KZXNOPSPCOHPLB-ZWKOTPCHSA-N 382.479 4.172 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)c1 44874996 NHXCLHOUIPZIIL-UHFFFAOYSA-N 380.532 4.293 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 48234146 IBZMDJQVJUJYQO-DLBZAZTESA-N 398.528 4.053 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1 51315145 GLFVQZJWUULZGP-UHFFFAOYSA-N 387.233 4.473 0 40 GIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(Cc1cccnc1)C3 57099752 LCBMXRVCKSTCEE-UHFFFAOYSA-N 398.462 4.439 0 40 GIAB Cc1c(C(=O)N[C@H]2CCCc3cc(OC(F)F)ccc32)[nH]c2c1C(=O)CCC2 57555820 OZKBODVLLVHCMA-HNNXBMFYSA-N 388.414 4.251 0 40 GIAB O=C(O)Cc1csc(NC(=O)/C=C/c2cccc(Oc3ccccc3)c2)n1 62715476 WKUBAHVVFSGRNL-MDZDMXLPSA-N 380.425 4.214 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CC(C)C)CC1 72345093 BCGCPQKVENISLZ-UHFFFAOYSA-N 392.543 4.297 0 40 GIAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCc2ccc(F)cc2)n1 72378827 MXVACAVAAKPFMK-HXUWFJFHSA-N 378.451 4.011 0 40 GIAB CC(C)CCn1ccc2c(NC(=O)c3cnc4sccn4c3=O)cccc21 72405068 DDEYAIGAFVXGQD-UHFFFAOYSA-N 380.473 4.009 0 40 GIAB CC(C)Sc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1 77101015 HTXYTDVXZYXBMB-UHFFFAOYSA-N 375.456 4.300 0 40 GIAB Cc1cccc(CS(=O)(=O)N(CCc2cccs2)Cc2cccnc2)c1 77183862 HHWWQWVJMIGFLR-UHFFFAOYSA-N 386.542 4.026 0 40 GIAB CCn1c(C(=O)NCc2cnn(-c3ccc(F)cc3F)c2)cc2ccccc21 83840117 WZEQZXGQUGJXBA-UHFFFAOYSA-N 380.398 4.055 0 40 GIAB Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)cc1 84068167 GFZLZPYWXHNWOK-UHFFFAOYSA-N 390.443 4.165 0 40 GIAB CCc1cc2c(N3CCC[C@H]3c3nc(-c4ccccc4)n[nH]3)ncnc2s1 89283016 QQVVWVUZASTDGE-INIZCTEOSA-N 376.489 4.380 0 40 GIAB CC[C@H](C)C(=O)N1CCC[C@H](C(=O)N(C)c2ncc(-c3ccccc3)s2)C1 89942131 DXCAWPOMWAPZOF-RDJZCZTQSA-N 385.533 4.058 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)cc2)cc1 95116889 RTSOYKMGYXSNKA-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCCCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 113564180 SAMBDLJWCRHJIL-GOSISDBHSA-N 382.485 4.240 0 40 GIAB CCc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)cc1 220269642 MGEAJEPANVJTAB-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 224861448 RAAVXOMYUVQWGB-UHFFFAOYSA-N 397.496 4.489 0 40 GIAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@@H](C)COC)o2)cc1 224923730 JKEICPDPVBBOIS-HNNXBMFYSA-N 380.444 4.172 0 40 GIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1Cl 224973191 PPGQAYSRNGIUHM-RTBURBONSA-N 398.919 4.259 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225127349 JFVGTAGCYGIGDQ-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225401403 DKHVFFUFTJVAED-INIZCTEOSA-N 387.436 4.149 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225692702 UVFBFMXAIXUDBA-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225735127 DCYKNUUQQHABIJ-CQSZACIVSA-N 385.773 4.439 0 40 GIAB Cc1ccc([C@H](NC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccncc2)cc1C 248138201 DIRUPANSSLJJNG-COHRTDIMSA-N 390.527 4.235 0 40 GIAB O=C(c1ccc2ccccc2n1)N1C[C@H]2[C@@H](Oc3cccc(F)c3)CC[C@H]2C1 257254099 KBOVAXIGPJLRFD-NBCNXNJRSA-N 376.431 4.304 0 40 GIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCC(F)(F)[C@H](CO)C1 569897663 WTDLYVFBCISUAD-NSHDSACASA-N 394.468 4.115 0 40 GIAB Cc1nc2ccccc2n1[C@H]1CCN(C(=O)Cc2ccccc2Br)C1 575615236 CHKDPUVOUAEBNU-INIZCTEOSA-N 398.304 4.123 0 40 GIAB Cc1cccnc1OC1CCN([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 585084820 OODLBLMHQGRXEY-CQSZACIVSA-N 391.874 4.053 0 40 GIAB Cc1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)Nc3cccs3)C[C@@H]1CCO2 1534646966 YOGKOWLXPHCJGN-HOTGVXAUSA-N 399.516 4.338 0 40 GIAB O=C(CSc1ccc(F)cc1)NC[C@H](O)c1cc(-c2ccco2)cs1 1775968695 LLOGWJIRKZKFCF-HNNXBMFYSA-N 377.462 4.089 0 40 GIAB c1ccc(CN2CCC(N3CC(n4c(C5CC5)nc5ccccc54)C3)CC2)cc1 1775973620 WCDIBVQZYCECKL-UHFFFAOYSA-N 386.543 4.435 0 40 GIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1 670996 KIWYJROFTZKIKW-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)C)cc3N2)cc1 866101 YYUDCEFWKZGONV-UKRRQHHQSA-N 396.413 4.080 0 40 GIAB O=S(=O)(NC[C@@H](Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1102510 ZLTYBEKAYYHILM-HXUWFJFHSA-N 386.904 4.472 0 40 GIAB aggregator COc1cccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c1 1398527 CXYOAMSUWCRZNA-UHFFFAOYSA-N 379.485 4.140 0 40 GIAB CCc1ccccc1NC1=C(Cl)C(=O)N(Cc2ccc(Cl)cc2)C1=O 1786183 BPGRVVMYQJNBFW-UHFFFAOYSA-N 375.255 4.334 0 40 GIAB CCCCc1nc2sc3c(SCC(=O)OC)ncnc3c2c2c1CCC2 2300975 LTIFUHTUNPIPIA-UHFFFAOYSA-N 387.530 4.336 0 40 GIAB COc1ccc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c(OC)c1 2723096 VPHKCLNKESPMAS-UHFFFAOYSA-N 397.500 4.237 0 40 GIAB O=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2ccccc2Cl)n1 2795519 DPGVHLNYDWDUCD-UHFFFAOYSA-N 399.731 4.382 0 40 GIAB COC(=O)c1ccc(OC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1 3309246 ZRTNAIVXJBEIQP-UHFFFAOYSA-N 381.453 4.362 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)NCC2CCCCC2)s1 3465592 WKULUAURSDVAAZ-UHFFFAOYSA-N 376.551 4.379 0 40 GIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCc3ccc(F)cc3)c(C)c12 4089318 IMZVSFLDYAGOTK-UHFFFAOYSA-N 393.414 4.462 0 40 GIAB biogenic Cc1ccccc1COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 4328707 YNDTWOSCGIQMPG-UHFFFAOYSA-N 384.435 4.110 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C(C)C)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 4338248 LPMOHUUERMSSJD-OAQYLSRUSA-N 386.451 4.408 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccccc1 4341694 MKLWGOUTSQBNBF-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB O=C1[C@H]2CS[C@H](c3ccc(Br)cc3)N2C(=O)N1c1ccccc1 4723382 DJXILRCSSCKBJQ-GDBMZVCRSA-N 389.274 4.032 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3ccc(C(F)(F)F)cc3)N2C(=O)N1c1ccc(F)cc1 4726555 RXLSWSVSBPSJSS-HOCLYGCPSA-N 396.365 4.427 0 40 GIAB CC(C)n1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccco1 4736129 CSQNLQIEVNIJKV-UHFFFAOYSA-N 399.501 4.460 0 40 GIAB Cc1cccc2nc(-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)c3)cn12 4745002 SQOGXOOWDRSJJV-MSOLQXFVSA-N 377.444 4.139 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1CC(F)(F)F 5401146 QJNOHSHKKYGACH-UHFFFAOYSA-N 398.454 4.446 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccc(C)c1 5499324 UDCWDWASBYRQTA-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB COc1ccc(NC(=O)CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1 5625625 BYTVTODOCFSATD-UHFFFAOYSA-N 398.894 4.043 0 40 GIAB COc1cccc(N(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)n1 5688554 RBRFKURTWMFXJK-UHFFFAOYSA-N 384.439 4.220 0 40 GIAB O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1n[nH]c2ccccc12 6370706 RRICMTIMWAZIPO-HXUWFJFHSA-N 389.386 4.239 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2csc(NCc3ccccc3)n2)cc1 6373384 ZZADGOBYOQONHI-HNNXBMFYSA-N 395.484 4.248 0 40 GIAB CN(CC(=O)Nc1ccc(Br)cc1Br)c1ccccc1 6787632 POZZOXATYRAXKQ-UHFFFAOYSA-N 398.098 4.287 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)s1 7491743 QEHKXYNHVYDYDV-UHFFFAOYSA-N 391.496 4.175 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1 7941300 YRRINRIPRCYBJS-UHFFFAOYSA-N 384.863 4.447 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)c2cccc(N3CCCC3=O)c2)cc1OCC 8031580 ZOKUNFKSRAOUTH-INIZCTEOSA-N 396.487 4.102 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 8120854 ZBLXQUWMIIRJJR-UHFFFAOYSA-N 397.862 4.160 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 8336027 NBXBGHZYXBGERI-CQSZACIVSA-N 387.277 4.058 0 40 GIAB C[C@H](NC(=O)CSc1nc(-c2cccs2)n[nH]1)c1cc2ccccc2o1 8528188 NEUPPDLTPCWOMH-NSHDSACASA-N 384.486 4.249 0 40 GIAB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1 9452577 JBUPCWWITMGIEO-UHFFFAOYSA-N 390.464 4.445 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1c(-n2cccc2)sc2c1CCSC2 9576291 UPMMKAZOBXKRHS-UHFFFAOYSA-N 384.482 4.309 0 40 GIAB COc1ccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c2ccccc12 10218348 BIGFYNJLKKLPCQ-UHFFFAOYSA-N 383.469 4.041 0 40 GIAB O=C(c1ccc(Br)o1)N(C(=O)N1CCCCC1)c1ccccc1 10254491 RQHAZIOSZZOODI-UHFFFAOYSA-N 377.238 4.295 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1Br 10684137 PNVKYJTUQLUGFI-LBPRGKRZSA-N 375.266 4.230 0 40 GIAB Cc1cnccc1C(=O)N1CCC[C@H](c2nc3ccccn3c2NC(C)(C)C)C1 12128168 BPSFEOLPPPDTRV-KRWDZBQOSA-N 391.519 4.268 0 40 GIAB Cc1ccccc1-c1cc(C[C@@]2(C(=O)O)CCCN(C(=O)CC(C)(C)C)C2)on1 12366503 JAHJJHQPVMVYLO-QHCPKHFHSA-N 398.503 4.322 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 12417705 VVRRLFKDHCSQJE-HUUCEWRRSA-N 380.444 4.071 0 40 GIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(C)no3)sc2c1 12422298 CJNPCXJRUVYLGZ-UHFFFAOYSA-N 379.441 4.448 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1 12545277 QRMHYBZDODIAIR-UHFFFAOYSA-N 390.491 4.023 0 40 GIAB O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccccc1Cl 12922196 ILXBRHFGYUOYMS-UHFFFAOYSA-N 395.772 4.041 0 40 GIAB Cc1ccc(Cn2cc(/C=C/C(=O)Nc3ccn(C)n3)c(-c3ccccc3)n2)cc1 12982981 HLVCXJCOZAOPDM-OUKQBFOZSA-N 397.482 4.292 0 40 GIAB CCC[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1 12990441 HMNFQQKKLUFIBC-INIZCTEOSA-N 395.528 4.064 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)sc2n1 13012848 ZOAZFWPZNDFVQP-UHFFFAOYSA-N 394.500 4.304 0 40 GIAB NC(=O)c1cc2cc(Cl)ccc2o/c1=N\c1ccccc1Br 13942682 HZVNCPNVYHKACL-SILNSSARSA-N 377.625 4.180 0 40 GIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1cccs1 14142422 LDPNDYAVSWRSIP-HNNXBMFYSA-N 379.485 4.290 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)CCc3ccc(-c4ccccc4F)o3)cc2NC1=O 14245152 PRPNDGOUKYSXDP-ZDUSSCGKSA-N 394.402 4.376 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H]1CCc2ccccc21 14683048 BLIFNTSWCQDPKH-XZOQPEGZSA-N 384.479 4.352 0 40 GIAB CNC(=O)[C@@H](c1cccc2ccccc12)[C@@H](C(=O)NC)c1cccc2ccccc12 18193469 BPZKPOFTZZUTKQ-ZEQRLZLVSA-N 396.490 4.352 0 40 GIAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CC[C@@H]4CCCC[C@@H]4C3)ccc21 19085736 ZVLDYBPIXGANQJ-QTGUNEKASA-N 384.564 4.167 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)c1 20289264 CJWJDZWKLAYCPS-KRWDZBQOSA-N 393.270 4.245 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OC(C)C)cc1)SCC(O)=N2 20737857 CTRPIEZCOBJEQJ-SFHVURJKSA-N 395.488 4.182 0 40 GIAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2csnn2)cc1 20894194 NPZFPJWGEGLFCJ-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1 22243083 KVYFDZVOYXRWBQ-FMIVXFBMSA-N 386.854 4.278 0 40 GIAB Cc1cccc(NC(=O)CSCC(=O)Nc2nc3c(s2)CCCCC3)c1 22326023 WXJLWUDCVVLNRQ-UHFFFAOYSA-N 389.546 4.031 0 40 GIAB CC(C)=C[C@H]1[C@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C 23039954 JTMNVXTZWDUJDR-MEDUHNTESA-N 380.282 4.397 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccccc1C(F)(F)F 23654287 CKHJYJPEHYPWMF-UHFFFAOYSA-N 377.410 4.018 0 40 GIAB CCc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)cc1 25467483 UHBUPVJEXFSYLK-UHFFFAOYSA-N 397.327 4.216 0 40 GIAB Cc1ccccc1OCn1ccc(C(=O)NCc2ccccc2C(F)(F)F)n1 27972172 WTGLZIBIWJVCAQ-UHFFFAOYSA-N 389.377 4.177 0 40 GIAB CC[C@H](C)NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC 36426217 DYCHUJUGYBSRHC-NYDSKATKSA-N 394.515 4.403 0 40 GIAB CCN(CC)Cc1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1 36763377 YFLHBZRJFZODPX-QHCPKHFHSA-N 391.515 4.431 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1NC(=O)N1CCCC1 40119376 PDANQPLXDDVISD-UHFFFAOYSA-N 387.867 4.294 0 40 GIAB CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccccc2-n2cccn2)cc1 40145822 IQOYBZXEOXUCBZ-UHFFFAOYSA-N 390.487 4.387 0 40 GIAB COc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1-n1cnnc1 45920729 AXRMQGNTNLDTBC-UHFFFAOYSA-N 399.248 4.463 0 40 GIAB CCOc1ccc(NC(=O)COc2ccccc2-c2nc(C(C)C)no2)cc1 46012499 SECIAOCRVWNENH-UHFFFAOYSA-N 381.432 4.276 0 40 GIAB Cc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCC2 48309007 HNRUMVVINWHFPQ-UHFFFAOYSA-N 392.524 4.270 0 40 GIAB CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)Cc1ccccc1 48340666 CAXXTYFJDOVGPL-HSZRJFAPSA-N 376.525 4.354 0 40 GIAB Cc1cccc(NC(=O)CN2CCC(c3nc(-c4cccc(C)c4)no3)CC2)c1 49403196 WYNTWGCVAGYZIS-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB CCC(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(Cl)c3)c2)cc1 49422241 IQSCVKWEQGYKOC-UHFFFAOYSA-N 382.851 4.186 0 40 GIAB C[C@H](NC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1)c1ccc(Cl)c(Cl)c1 49787875 CKNIVEUHYAYMTF-QWRGUYRKSA-N 398.256 4.238 0 40 GIAB O=C(NCc1ccccc1Oc1ccccc1)N(CCO)Cc1ccccc1 58160950 CNYNSUOIFMZGIM-UHFFFAOYSA-N 376.456 4.183 0 40 GIAB CN1C(=O)c2ccc(NC(=O)N[C@H](c3cccs3)C3CCCC3)cc2C1=O 58266861 YSJBGOSMHONSNK-KRWDZBQOSA-N 383.473 4.027 0 40 GIAB Cc1cccn2c(NC(=O)NCc3ccccc3CO)c(-c3ccccc3)nc12 58342288 JPIQJWYXLBLNGA-UHFFFAOYSA-N 386.455 4.124 0 40 GIAB COCc1c(C(=O)Nc2cccc(C(=O)N(C)C)c2)sc2cccc(F)c12 58345376 YHXGBCDVMQUSAE-UHFFFAOYSA-N 386.448 4.141 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CCc1ccccc1 67207118 LTMMCSDEAMGGRK-UHFFFAOYSA-N 377.473 4.041 0 40 GIAB Cc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)nc(-c2cccc(F)c2)n1 67257446 HDBXVUBUFYJUOJ-UHFFFAOYSA-N 397.431 4.051 0 40 GIAB Cc1cc(Oc2ccccc2)nc([C@@H]2CCCCN2C(=O)C2CCOCC2)n1 72384273 ADODXAPSAUWWLB-IBGZPJMESA-N 381.476 4.058 0 40 GIAB Oc1cc(C2CCN(Cc3ccnc4ccccc34)CC2)nc(-c2cccnc2)n1 72392783 WXNVFLWAZASXQZ-UHFFFAOYSA-N 397.482 4.172 0 40 GIAB COc1ccc(Cc2cc(-c3ccc(Cl)cc3)nnc2O)c(OC)c1OC 79481750 KOPDUIFQSMIEKU-UHFFFAOYSA-N 386.835 4.119 0 40 GIAB CNC(=O)c1ccc(CNc2cc(C)nn2-c2cccc(C(F)(F)F)c2)cc1 84105204 GFFIEOKUCFMMBZ-UHFFFAOYSA-N 388.393 4.171 0 40 GIAB O=C(C[C@@H]1C=CS(=O)(=O)C1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1 89851181 AJZWAAQCHWEUQJ-ZDUSSCGKSA-N 395.402 4.259 0 40 GIAB C[C@H](NC(=O)c1cc2ccccc2c(Cl)n1)c1ccc2c(c1)CCC(=O)N2 89905056 GJNVWTONVHZLOE-LBPRGKRZSA-N 379.847 4.264 0 40 GIAB CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc2c(s1)CCCCC2 95364802 OCOHXCIKGOCPMZ-UHFFFAOYSA-N 389.542 4.014 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2c(OC)ccc(SC)c2OC)cc1C 95468152 RFERSONTRGZHPG-UHFFFAOYSA-N 395.502 4.225 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)N1CC(C)(C)c2c(Cl)cccc21 95957075 GUGOTDYMDWKRRE-UHFFFAOYSA-N 391.920 4.460 0 40 GIAB COc1cccc(OCc2nn3c(-c4oc5ccccc5c4C)nnc3s2)c1 96194344 PUANIDHHQMSJQV-UHFFFAOYSA-N 392.440 4.495 0 40 GIAB O=C(OCCOc1ccccc1F)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102395847 LKUWYNXKRXYEGS-CXTCDGGRSA-N 397.284 4.482 0 40 GIAB O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccc(F)cc1 106688642 KBPSMMRJNKQDAY-MFOYZWKCSA-N 381.384 4.169 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@@H]2C1 136535106 WYZOAZDOIDZXAT-LEWJYISDSA-N 388.467 4.401 0 40 GIAB CCCCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 199404776 WMZJNXQOEPAOTE-UHFFFAOYSA-N 380.532 4.394 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 219537130 HOKRSKMMYGTCIX-AWEZNQCLSA-N 385.851 4.091 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)cc1 222638891 AYIOGTGWJJYJFH-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 223722744 PGELNXMIBNLUNT-KRWDZBQOSA-N 394.515 4.357 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCc1ccc(OC)c(C)c1 224891136 BYIKDBAPEXAZLB-UHFFFAOYSA-N 385.489 4.096 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224989334 PKAUIQSVEFZKTI-CQSZACIVSA-N 377.868 4.090 0 40 GIAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1C 225288768 JTQMHYLYNQGXLW-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB Cc1cc(NC(=S)NCCSC2CCCCC2)ccc1N1CCCC1=O 225359029 ZJTDSALGXWRRNV-UHFFFAOYSA-N 391.606 4.474 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1NC(C)=O 225669215 VJOOAKXVZYYGNN-UHFFFAOYSA-N 386.498 4.321 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CCc2nc(-c3ccccc3Cl)no2)cc1 225812158 INJGUYXRWVBLHL-CYBMUJFWSA-N 385.851 4.209 0 40 GIAB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCCC)cc1C(=O)OC 225840340 XKFVCJXWIDDNTF-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB O=C(c1ccccc1F)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12 257295620 QZEKYQNLYUTWNM-FXAWDEMLSA-N 397.446 4.066 0 40 GIAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc2c1OCO2 409124971 CTUZDTLZBCOYJV-LDADJPATSA-N 397.452 4.093 0 40 GIAB Cc1cccc(C2(CNC(=O)c3cc4c(cc3F)NC(=O)CC4)CCCC2)c1 532265082 SEHNQCJTOXTORD-UHFFFAOYSA-N 380.463 4.261 0 40 GIAB O=C(NCCCCn1ccnc1)Nc1cccc(COc2ccc(F)cc2)c1 554382931 OWTLUPMLDYIQKZ-UHFFFAOYSA-N 382.439 4.203 0 40 GIAB CC(=O)c1cc2c(cc1C)[C@H](C)CC(C)(C)N2C(=O)CSc1nccn1C 584906249 QMRLSMSNLNKZSC-CQSZACIVSA-N 385.533 4.342 0 40 GIAB Cc1nn(C)c(C)c1[C@H](NC(=O)N1CCC[C@H]1CC1CCCC1)C(F)(F)F 654027974 RWRPYLBADCTVMJ-RDJZCZTQSA-N 386.462 4.395 0 40 GIAB C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OCc1ccccc1 686086590 IPRSEGDKTULNTB-KRWDZBQOSA-N 388.508 4.435 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 925121 NDKATNHHTFCILF-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB COc1ccc(CNC(=O)CSc2nc(C(C)(C)C)nc3ccccc23)cc1 1342538 RLEPDXCPSTWWEZ-UHFFFAOYSA-N 395.528 4.344 0 40 GIAB O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 1786147 JNBRLTGQJWOGPF-UHFFFAOYSA-N 381.646 4.425 0 40 GIAB CCc1cccc(-n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1 2249952 JXJZFGYXBBKRAM-UHFFFAOYSA-N 387.487 4.104 0 40 GIAB COc1cc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc12 2561171 DQORNHPLFMGYMF-HNNXBMFYSA-N 378.428 4.102 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCc2ccccc21 3235569 MTZDFKXWZVYSPK-UHFFFAOYSA-N 383.875 4.284 0 40 GIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(F)cc1 3338787 CYMIOFGKQFNHMU-UHFFFAOYSA-N 386.427 4.289 0 40 GIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCC1CCCC1 4057953 SBEMZRLREWVPIA-UHFFFAOYSA-N 390.524 4.230 0 40 GIAB CCN1C(=O)N/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 4702432 ZJFDIFSRPKRALH-WOJGMQOQSA-N 379.847 4.256 0 40 GIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCCC1 4748076 KCJJYLDYDDGVPG-UHFFFAOYSA-N 378.519 4.078 0 40 GIAB CC(=O)Nc1cccc(/C=C/c2nc(N)nc(N)c2-c2ccc(Cl)cc2)c1 4771719 YBGXPSTUBSFQLY-BJMVGYQFSA-N 379.851 4.090 0 40 GIAB Brc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1 5024661 AHJWDZVAOCDVBU-UHFFFAOYSA-N 379.261 4.436 0 40 GIAB aggregator CCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1 5115484 VWYSXYWPHFXHLU-UHFFFAOYSA-N 383.517 4.212 0 40 GIAB Cc1ccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)cc1 5266809 PITOPQQBQXWKGN-UHFFFAOYSA-N 397.544 4.018 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 5425598 XUGKMSDVFOJSSA-AAEUAGOBSA-N 382.247 4.275 0 40 GIAB COCCn1c(SCc2ccccc2C)nc2sc3c(c2c1=O)CCC3 5430091 GCBDSMRBBNHJSN-UHFFFAOYSA-N 386.542 4.194 0 40 GIAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(Cl)c4)nnc3c2c1 5519373 KLJFTEDHPOOEQA-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2S1 5621769 QJNNHCKFIXOCFQ-OAHLLOKOSA-N 396.541 4.277 0 40 GIAB C[C@H]1C[C@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)C(=O)O1 8191891 DAMCWQGPLDUPPO-UGSOOPFHSA-N 390.468 4.212 0 40 GIAB COc1ccc(C)cc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S 8370025 MDFIDRLDSAFAJI-UHFFFAOYSA-N 399.472 4.049 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1 8657468 ACNDIJXNWATFER-OAQYLSRUSA-N 398.418 4.255 0 40 GIAB COc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc2c1OCCO2 9583331 KANHGGCZTBXKGA-HNNXBMFYSA-N 396.468 4.053 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)NCc1ccccc1Cl 10157582 XJVSJJIRYYABJV-UHFFFAOYSA-N 393.834 4.253 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@@H](C(F)(F)F)C1 10289532 QNAJBPZADYHBOQ-GFCCVEGCSA-N 387.789 4.124 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3)c2C)cc1 10314534 ZYTBEONDAWWBEV-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1nc2ccc(NC(=O)[C@H]3CCCN3c3ncnc4ccccc34)cc2s1 11248790 RNFUIQRANUZOCL-GOSISDBHSA-N 389.484 4.155 0 40 GIAB O=C(CN1CCCC1)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)cc1Cl 11692719 ALLXGJYBKHGOHU-KRWDZBQOSA-N 392.286 4.360 0 40 GIAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccc(C)cc1 11952297 UEDILSVBZSFAIC-BQYQJAHWSA-N 377.234 4.443 0 40 GIAB CCCC(=O)N1CCC[C@@H]1Cn1c(C(F)(F)F)cc(=O)c2cc(C)ccc21 12085348 WZFKOJXWPOEBKH-CQSZACIVSA-N 380.410 4.120 0 40 GIAB O=C(CSc1ccccc1)NCc1ccc(-c2nc3ncccc3o2)cc1 12321178 HGPADIVWNSSSEF-UHFFFAOYSA-N 375.453 4.298 0 40 GIAB CCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21 12378511 ZEKWGAZPYKSFQJ-PTYIPUSCSA-N 376.478 4.081 0 40 GIAB CCCN1C(=O)[C@](Nc2cc(Cl)ccn2)(C(F)(F)F)N=C1c1ccccc1 12411100 MBRBSNVGHDTBTJ-QGZVFWFLSA-N 396.800 4.105 0 40 GIAB CCc1ccc(NC(=O)c2ccccc2NC(=O)Cc2c(C)nn(C)c2C)cc1 12768736 XDSADISBUJDYSI-UHFFFAOYSA-N 390.487 4.033 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)c1cc2cc(F)ccc2[nH]1 12858206 DNWTXUHQNRZTSA-UHFFFAOYSA-N 391.240 4.350 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccc(F)cc3Br)cnc21 12904505 VYBOSNIFDQHYIO-UHFFFAOYSA-N 377.217 4.166 0 40 GIAB Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)c2cc1C 12977732 MTGRFGMZAXUDSY-UHFFFAOYSA-N 384.863 4.343 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCCN1C(=O)c1ccccc1 12983246 AENNHEZIMPLKNA-QGZVFWFLSA-N 376.378 4.339 0 40 GIAB O=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 13343574 UIROBHIRBBTSAL-VGOFMYFVSA-N 386.382 4.393 0 40 GIAB O=C(Nc1ccnn1Cc1ccccc1)c1cc(-c2ccc(Cl)cc2)on1 13723227 PPVFUHYJGJGNPR-UHFFFAOYSA-N 378.819 4.492 0 40 GIAB COC(=O)c1cccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c1C 14400223 FLMSPXRBGFWHSI-AWEZNQCLSA-N 375.852 4.458 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CCc2nc3ccccc3s2)c1 15619304 CXDVWLANXBHUEI-UHFFFAOYSA-N 381.501 4.350 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1F)c1ccc(C(F)(F)F)cc1 16129520 FIXVIFSTTKYVLZ-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1ccc(NC(=O)OCc2cccnc2)cc1NC(=O)OCc1cccnc1 16347562 YCQCIRHQADNPIV-UHFFFAOYSA-N 392.415 4.282 0 40 GIAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 16505616 ZIOXGGXTWMGLMM-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cc1cccc(CC(=O)N2CCC[C@H]2c2nc(C)ncc2-c2onc(C)c2C)c1 19234703 QHVXJDBPHFLHQU-FQEVSTJZSA-N 390.487 4.271 0 40 GIAB Cc1nc2ccccc2n1C[C@H](C)C(=O)N[C@H](C)c1nc2ccccc2s1 19286728 KUDGKZGCUXQTDI-UONOGXRCSA-N 378.501 4.468 0 40 GIAB CC(C)CCC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20151357 SOARYGZFEIRUMM-UHFFFAOYSA-N 380.897 4.342 0 40 GIAB CCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2cc(Cl)ccc21 22235033 JSMVNYYLOULGTK-LJQANCHMSA-N 380.875 4.482 0 40 GIAB CCOc1ccc(Oc2ccc(NC(=O)CN(C)C(=O)c3ccco3)cc2)cc1 22876019 GHTGMYAXKFMOJZ-UHFFFAOYSA-N 394.427 4.181 0 40 GIAB CCn1c(SCc2noc(-c3ccc(C)cc3)n2)nnc1-c1ccncc1 22962043 YWECHIZHOWQUIX-UHFFFAOYSA-N 378.461 4.011 0 40 GIAB O=C(c1ccc(F)c(F)c1)N1CCC(c2nnc(-c3ccco3)s2)CC1 23140809 AJNONIXKQQEELG-UHFFFAOYSA-N 375.400 4.096 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccccc2SC2CCCC2)c1 25265524 CYXDGOCDOWPDBR-UHFFFAOYSA-N 375.515 4.377 0 40 GIAB O=C(Nc1cccc(-n2cnnc2)c1)c1nc(-c2ccccc2)n2c1CCCCC2 25288174 PHXIYOAWSLVIQX-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB Cc1nc(-c2ccccc2)[nH]c(=O)c1CCC(=O)Nc1cccc2c1CCCC2 26929051 CVNKVUIPGFMUON-UHFFFAOYSA-N 387.483 4.195 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1 27581575 MWYBYSOPODMXAV-QHCPKHFHSA-N 380.532 4.334 0 40 GIAB Cc1cc2cc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1 29047551 OOQXPATWSOGSAV-UHFFFAOYSA-N 388.435 4.139 0 40 GIAB in-vivo C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Br)c2ccccc12 31903865 ZOWSVXDFVPHNMU-WBMJQRKESA-N 382.323 4.459 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21CC(O)=Nc2c1cnn2Cc1ccc(Cl)cc1 32094463 UXXLIJCDMWUNCG-NRFANRHFSA-N 392.846 4.123 0 40 GIAB Cc1nn(C)c(C)c1-c1nn2c(Cc3c(Cl)cccc3Cl)nnc2s1 36358973 GOJVARZYRTUWFH-UHFFFAOYSA-N 393.303 4.101 0 40 GIAB CC(C)COc1ccccc1[C@H]1CC(O)=Nc2nc(N3CCOCC3)sc21 36359978 YIDUUQRWMZHOKH-OAHLLOKOSA-N 387.505 4.138 0 40 GIAB C[C@@H]1CN(c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cn2)C[C@@H](C)O1 36759985 MZYRHWGDKPVGTE-VXGBXAGGSA-N 380.275 4.254 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 38489947 BDQBUYIWXHUHFC-KNQAVFIVSA-N 398.506 4.016 0 40 GIAB CSc1ccc(CN(C)C(=O)Nc2cccc(CN3CCCC3=O)c2)cc1 40104944 DDWLBIVVIZMSLS-UHFFFAOYSA-N 383.517 4.195 0 40 GIAB O=C(NCCCc1ccccc1Cl)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 44906245 UNSIRBFAJMSMCW-LJQANCHMSA-N 388.914 4.440 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(-n2ccnc2C)cc1 44949604 QEHOARXMAKNOHZ-NRFANRHFSA-N 377.488 4.271 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)C1 45887263 NQSUINFFIOTADC-CQSZACIVSA-N 398.846 4.373 0 40 GIAB CCOC(=O)c1ccc(Nc2cc(N)nc(-c3ccc(OCC)cc3)n2)cc1 49468086 JJYXFQVEIJABPT-UHFFFAOYSA-N 378.432 4.045 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl 54363106 JFDBWCUIGCVGSW-ZANVPECISA-N 380.735 4.268 0 40 GIAB COc1ccc(C(=O)Nc2cc(C)c(I)c(C)c2)cc1 57315801 KQXHOIOPOXZQRZ-UHFFFAOYSA-N 381.213 4.169 0 40 GIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2cc(F)ccc2F)C1=O 61161341 LALKSHJWFCJXHO-MRXNPFEDSA-N 379.403 4.418 0 40 GIAB CCOc1cccc(-c2noc(Cc3nnc(-c4ccc(C)c(F)c4)o3)n2)c1 65185528 NJTRFYRXRNEIGY-UHFFFAOYSA-N 380.379 4.224 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1CCC[C@H]1c1cccs1 65561776 LPHRGACREHJQIN-ZDUSSCGKSA-N 386.370 4.208 0 40 GIAB CC(C)(C)[C@@H](NC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1)c1ccc(F)cc1 65605410 CQDISGUCASMQFW-BBRMVZONSA-N 389.437 4.096 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H](c1ccccc1F)N1CCOCC1 89813182 KXRAZRGNYYDWCB-QGZVFWFLSA-N 383.250 4.145 0 40 GIAB COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C1 97104991 OILLNMWDMMWDEW-NRFANRHFSA-N 392.480 4.235 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223116230 LSZBRPKWDMTWML-RTBURBONSA-N 398.522 4.399 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223134318 ALWAGOMVHQNDOU-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCC[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224031895 UESXTWPAVILVEE-ZDUSSCGKSA-N 380.897 4.059 0 40 GIAB CCOc1ccc(CNC(=O)COc2cccc3c2CCCC3)cc1OCC 224222545 ISOJXXDQWKGSNA-UHFFFAOYSA-N 383.488 4.058 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224287886 VKKIIBWPFOAWJI-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1cccc(Br)c1)CCCC2 224295432 GEXQZBIEUYKIAG-UHFFFAOYSA-N 396.306 4.137 0 40 GIAB COc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c1 224409657 FMFOREQSFTYMEV-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224621359 MSBXCVMHWHLBDI-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCCCCCC2)cc1 225302891 ASLYAVRNMCDVPQ-PGMHBOJBSA-N 396.487 4.288 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)cc1 225349627 POJQAWDORWZEQK-LEWJYISDSA-N 392.528 4.384 0 40 GIAB Cc1nccn1-c1ccccc1CNC(=S)Nc1ccc(OC(C)C)cc1 225451134 RWJXUIMGXAZLAB-UHFFFAOYSA-N 380.517 4.455 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC[C@@H](C)C1 225635556 IWICYXUBRAQMIB-MSYCTHLASA-N 388.552 4.474 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1 225693299 XNHPELLVBJZXHM-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2Cl)cc1 408549553 ZWFHPHVLZXNZPO-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB Cc1cc(Br)ccc1NC(=O)C(=O)NCc1ccc(C(C)C)cc1 408708897 MXGGYQUGMNLVFF-UHFFFAOYSA-N 389.293 4.136 0 40 GIAB CCOC(=O)C1=C(C)N=C(SC(C)C)N[C@@H]1c1cccc(Br)c1 408988604 IMPMOLXNKAUAKT-OAHLLOKOSA-N 397.338 4.428 0 40 GIAB CC(C)(c1noc([C@@]23[C@@H]4[C@H]5C(=O)[C@H]2[C@@H]2[C@@H]5C[C@@H]4[C@H]23)n1)c1cccc2ccccc12 556353125 KRBQMUPSQLZSOA-XXFQTZKWSA-N 382.463 4.127 0 40 GIAB Cc1cc(NC(=O)Cc2ccc3c(c2)COC3)n(-c2nc3ccccc3s2)n1 560395186 HVDSTSBNTXRNSH-UHFFFAOYSA-N 390.468 4.002 0 40 GIAB Cc1ccccc1C(=O)N1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1 585101527 RGVCTUOVDUDSKW-UHFFFAOYSA-N 382.548 4.420 0 40 GIAB Cc1nc(COCC[C@H]2CCOC23CCN(Cc2cccs2)CC3)cs1 585105210 QICZQIKGJJCURX-KRWDZBQOSA-N 392.590 4.491 0 40 GIAB Cc1nc(NC(=O)N2CCO[C@](C)(C(F)F)C2)sc1Cc1ccc(F)cc1 667096339 UYBAOZKHYVEFSE-SFHVURJKSA-N 399.438 4.069 0 40 GIAB CCOC(=O)[C@]1(C)CCC[C@@H]1NC(=O)[C@@H](CC)c1ccc(Br)cc1 1588157155 COSZBZWRXVLIPU-TXPKVOOTSA-N 396.325 4.181 0 40 GIAB CC(=O)N(C)C1CCC2(CC1)CN(Cc1csc(C)n1)Cc1ccccc1O2 1615120384 KLUKGZFXVBYAIG-UHFFFAOYSA-N 399.560 4.006 0 40 GIAB COc1ccc(NC(=O)NC[C@H](O)c2ccc(-c3cccs3)cc2)c(OC)c1 1775978155 NNWVKZGAIOXYNF-SFHVURJKSA-N 398.484 4.287 0 40 GIAB CCOC(=O)[C@@H]1CC[C@H](C(=O)OC(C)(C)C)CC[C@@H]1N[C@@H](C)c1ccccc1 1857793286 KQHFZPNXAIHAGE-FFGOWVMKSA-N 389.536 4.417 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)Nc2cccc3ccccc23)n1C[C@H]1CCCO1 915425 FHTZIRBHCNGZAA-WMLDXEAASA-N 396.516 4.038 0 40 GIAB COc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3 929875 CDHHWRDZHVVIHW-UHFFFAOYSA-N 382.441 4.011 0 40 GIAB CCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc2c1CC[C@@H](C)C2 955169 JDMHAFMFARYOAH-CQSZACIVSA-N 392.565 4.253 0 40 GIAB O=C(O)COc1cc(Br)cc(Br)c1-c1ccccc1 1621474 RMHDNWMPGNNENA-UHFFFAOYSA-N 386.039 4.342 0 40 GIAB CCn1nc(NC(=O)c2cc(OC)cc(OC)c2)c2cc3cccc(C)c3nc21 2424678 CAQLUTSUHFXXIN-UHFFFAOYSA-N 390.443 4.182 0 40 GIAB CCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SC)cc1 2706335 OYRQOEBPBOZMMM-UHFFFAOYSA-N 387.534 4.087 0 40 GIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CN1c2ccccc2C[C@H]1C 3341255 XWEKIWLSUDVWNJ-CYBMUJFWSA-N 384.501 4.192 0 40 GIAB CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCC(C)C)c(OC)c1 4185792 BRDASYIWYCYTGB-UHFFFAOYSA-N 392.540 4.341 0 40 GIAB aggregator CCOC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1ccccc1C(F)(F)F 4968497 ZQENZXWZZLHLSD-UHFFFAOYSA-N 394.349 4.377 0 40 GIAB O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1 5146243 QOUBIHCGGWUCKT-UHFFFAOYSA-N 396.896 4.124 0 40 GIAB Cc1cccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C 5200158 MCJCUPANGSBEFZ-UHFFFAOYSA-N 392.421 4.050 0 40 GIAB CC(=O)NCCCc1ccc(C(=O)COc2cccc(Cl)c2Cl)cc1 5316070 QTBFQVCZNQYMKJ-UHFFFAOYSA-N 380.271 4.324 0 40 GIAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(C)c(C)c4)nnc3c2c1 5519325 DOIZYCMZILRHAD-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB O=C(NC1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 5736769 HTXCWCUGDCHDHB-JOCHJYFZSA-N 380.513 4.133 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 6218973 JVRUHNVJWCHDBD-UHFFFAOYSA-N 390.439 4.242 0 40 GIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1 6345784 GFDJGYVEGBWXGQ-KRWDZBQOSA-N 396.487 4.253 0 40 GIAB CCOc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1OCC(=O)O 6965011 YZUQJAOOSSCDLK-SSDVNMTOSA-N 384.457 4.111 0 40 GIAB O=C(Nc1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCC4)CC1 7002690 MYQBRJFLDTZWCT-UHFFFAOYSA-N 378.501 4.035 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 7706192 HFHZSYWEHLEUSU-CYBMUJFWSA-N 389.286 4.336 0 40 GIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)CC1=O 7881878 YFIOBXIOXMFVQW-LBPRGKRZSA-N 393.270 4.302 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)o1 8088441 PKCHQLMBUYOCQE-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB C[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccccc1 8221603 XKMJIWZIZNOQFX-KRWDZBQOSA-N 394.496 4.003 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(CSc2ncn[nH]2)cc1 8395629 CNXOOQSNYCGCLQ-UHFFFAOYSA-N 393.516 4.340 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@@H]2CCCC[C@H]21 8520415 BHKXIFOHVIPEMC-KBXCAEBGSA-N 396.516 4.491 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)c1 8571592 RSHWENFPIXFZIS-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 8718402 FPPNJWUZYGHABF-LLVKDONJSA-N 395.381 4.112 0 40 GIAB CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846038 DTAKZAHZSRUIRQ-QFIPXVFZSA-N 396.446 4.496 0 40 GIAB C[C@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1nc2ccccc2n1C(F)F 10319964 NGKGLEJJGMCNEJ-LBPRGKRZSA-N 398.413 4.271 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10337916 YHPJACJKPJOGCZ-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1cc(C(=O)NCCC2=CCCCC2)ccc1NS(=O)(=O)c1ccccc1 10365675 CKFXAGYIUIBGID-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB COc1ccc(-c2nnc(NC(=O)COc3ccc4ccccc4c3)s2)cc1 11726241 DWHBTUHQUIQPSW-UHFFFAOYSA-N 391.452 4.384 0 40 GIAB Cc1cc(=O)n2c(-c3cccc(NC(=O)c4sc(C)nc4C)c3)csc2n1 11768249 RSLCUFWXOWDCOQ-UHFFFAOYSA-N 396.497 4.057 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(OC)cc2)ns1 12111410 KGLWESRGAGMRGS-INIZCTEOSA-N 387.436 4.149 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21 12525599 SOZHNDPCDUDHEA-HNNXBMFYSA-N 376.485 4.346 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 12528534 CTIXNDVXEIOODL-UHFFFAOYSA-N 376.844 4.099 0 40 GIAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cncc(Br)c1 12620291 OIZJCHOCUZNCOK-ZDUSSCGKSA-N 383.698 4.464 0 40 GIAB COc1cccc(CN(C)CCC(=O)Nc2cccc3ccccc23)c1OC 12754529 QNZGYHZHQOWECR-UHFFFAOYSA-N 378.472 4.318 0 40 GIAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3ccccc3Br)n2)C1 12916351 RBDUCSYCHQVHGX-GFCCVEGCSA-N 394.338 4.390 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1 13012117 QOUWRHQZVUTYMA-UHFFFAOYSA-N 397.500 4.436 0 40 GIAB CC1(C)CC(NC(=O)COc2ccc(Oc3ccccc3)cc2)CC(C)(C)N1 14350942 ISHKEPYXEWZDIT-UHFFFAOYSA-N 382.504 4.283 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NCc3cnn(-c4ccccc4)c3)o2)cc1 14810131 PWIJBAMLASSXKE-UHFFFAOYSA-N 385.423 4.265 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)Cn3c(=O)cnc4ccccc43)ccc21 15598974 AJCIJPHITWGHPA-UHFFFAOYSA-N 396.450 4.163 0 40 GIAB CCOc1ccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)cc1OC 16301546 QXFIUWWYBBYNOG-YRNVUSSQSA-N 379.378 4.442 0 40 GIAB Nc1nc(CSc2nnc(NCc3ccc(F)cc3)s2)nc2ccccc12 18386308 OWUVTKNPELXJRZ-UHFFFAOYSA-N 398.492 4.107 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)C1CCCC1 19017460 COSNJACBABRHDW-BDTNDASRSA-N 386.511 4.101 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccccc2F)ncc1-c1ccc(F)cc1 19291715 WRJUNPOZSPSTRN-UHFFFAOYSA-N 377.398 4.434 0 40 GIAB CCn1cc(CC(=O)N2CCC[C@](O)(c3ccc(F)cc3)CC2)c2ccccc21 19524784 WARCCNCIZDEOJU-XMMPIXPASA-N 394.490 4.243 0 40 GIAB Cc1nn(C(C)C)c(C)c1CN1CCc2c(nc(C(C)C)nc2N2CCCC2)C1 19577478 JYOQNBMJTKWYRR-UHFFFAOYSA-N 396.583 4.153 0 40 GIAB Cc1nc2cc(NC(=O)Cc3nc(C(C)C)n[nH]3)ccc2n1C1CCCCC1 19666290 MVRNOBACSCNMLW-UHFFFAOYSA-N 380.496 4.273 0 40 GIAB COc1ccc(C2=NC3(CCCCC3)N(C(=O)c3ccc(C)cc3)C2=O)cc1 21147558 LLPOWPCPTOHHJC-UHFFFAOYSA-N 376.456 4.136 0 40 GIAB COc1ccc(Nc2n[nH]nc2C(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 21353681 PNSWXMORPOCHCU-UHFFFAOYSA-N 392.246 4.424 0 40 GIAB C[C@@H](NC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 22540775 XUBNQMCALNJUFY-MRXNPFEDSA-N 392.430 4.221 0 40 GIAB CCc1nc2sc([C@@H](c3ccccc3F)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 22853905 IWODIQLULLNPOR-IIYDPXPESA-N 388.512 4.265 0 40 GIAB Cc1nnc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)s1 23625584 MGUJANLBKVEVSN-UHFFFAOYSA-N 378.866 4.066 0 40 GIAB COc1ccc(OC)c(NC(=O)CSCCOc2ccc(Cl)cc2)c1 24066254 FGFSLAVMEJFJMB-UHFFFAOYSA-N 381.881 4.108 0 40 GIAB O=C(c1ccccc1)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 24179053 UKMOEMSWXQXYMU-UHFFFAOYSA-N 397.931 4.422 0 40 GIAB CCn1c(=O)n(CC(=O)Nc2ccc(Nc3ccccc3)cc2)c2ccccc21 24620588 MDMRYQHMYZHJFZ-UHFFFAOYSA-N 386.455 4.205 0 40 GIAB Cc1ccc(-c2csc(=S)n2CC(=O)Nn2cnc3ccccc32)cc1 24760255 JCRFJPVPEMDINJ-UHFFFAOYSA-N 380.498 4.375 0 40 GIAB C[C@@H]1CN(Cc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)cc2)C[C@@H](C)O1 25095671 DFCAJLHVSVTMMP-VVWQDTPRSA-N 398.469 4.147 0 40 GIAB Cc1cnc2c(S(=O)(=O)Nc3ccc(-n4nc(C)cc4C)cc3)cccc2c1 26538752 WHDVYEYSNCHRFM-UHFFFAOYSA-N 392.484 4.147 0 40 GIAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 27553649 GWHLRGLANJHOEU-CYBMUJFWSA-N 396.409 4.182 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1ccccc1Br 27584334 MVAIJUGNWVMOJW-MRXNPFEDSA-N 393.350 4.468 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2C)cc1C 27741121 GBVUQVYWFLZZMN-UHFFFAOYSA-N 381.432 4.078 0 40 GIAB CCCOc1cccc(C(=O)Nc2nonc2-c2ccc(OCC)c(C)c2)c1 27746637 RCRSYTJLENLMPG-UHFFFAOYSA-N 381.432 4.485 0 40 GIAB Cc1cc(OCCCn2c(CN3CCOCC3)nc3ccccc32)ccc1Cl 27757753 URWURZCWWFRKDN-UHFFFAOYSA-N 399.922 4.299 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 28833084 YSYWOOAAPJVSLU-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB C[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1cccc(Br)c1 32796355 FSKOMWGOHSJMEN-GFCCVEGCSA-N 378.241 4.429 0 40 GIAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1 32910710 WOMZOTRGEHHBPN-OXQOHEQNSA-N 381.472 4.396 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c(C(F)(F)F)c1 32915830 JVUQGDRFGYNHSV-UHFFFAOYSA-N 394.349 4.337 0 40 GIAB COc1cc(CNC(=O)CCC2CCCCC2)ccc1OC[C@@H]1CCCO1 32930377 NBFBXEBQVLMFSH-IBGZPJMESA-N 375.509 4.230 0 40 GIAB Cc1cc2nc(COc3ccccc3NC(=O)CCC3CCCC3)cc(=O)n2o1 35378562 NEEMQBBQDKXZEV-UHFFFAOYSA-N 395.459 4.084 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)c1 39580063 LUELUYBCCRBFBS-DURYTUKUSA-N 381.472 4.396 0 40 GIAB NC(=O)N[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F 40069433 YOQSZNYVOWRKHQ-HXUWFJFHSA-N 393.418 4.356 0 40 GIAB Cc1ccc(SCCNC(=O)c2ccc(OCc3nccn3C)cc2)cc1C 40119407 YAIWIIZDRXSIJJ-UHFFFAOYSA-N 395.528 4.138 0 40 GIAB Cc1cc(N(Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)n2nc(C(F)(F)F)nc2n1 58045639 DSPAHDPBSOHCLI-HZMBPMFUSA-N 391.397 4.337 0 40 GIAB CC(C)COC[C@@H](NC(=O)COc1ccccc1C(F)(F)F)c1ccco1 58183979 JDWSNTWJWOTINU-OAHLLOKOSA-N 385.382 4.207 0 40 GIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Cl 72193712 YOVFEXRYPFWGTA-UHFFFAOYSA-N 394.302 4.006 0 40 GIAB O=C(CNC(c1cccs1)c1cccs1)N[C@H]1CCOc2ccccc21 72308148 YPAWBRQVDQNVRS-HNNXBMFYSA-N 384.526 4.129 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)CNc1cc(Cl)ccc1N1CCCC1 83970002 CIIBAZLQKIEKBW-UHFFFAOYSA-N 399.922 4.340 0 40 GIAB Fc1ccc(-c2nnc(CNc3cc4c(cc3Cl)OCCCO4)o2)cc1 84421851 NOGDJHRIEWOREN-UHFFFAOYSA-N 375.787 4.303 0 40 GIAB COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)c(Cl)c1 85413209 RXLHSZGVKOUQPB-RHSMWYFYSA-N 391.206 4.166 0 40 GIAB O=C(c1ccc(Oc2cccc(F)c2)o1)N1CCN(Cc2ccccc2)CC1 96183897 JGTKJULZAPSTPK-UHFFFAOYSA-N 380.419 4.169 0 40 GIAB CC(=O)N1C[C@H]2c3ccccc3CN(C(=O)c3ccc(-c4ccccc4)cc3)[C@H]2C1 96268309 XOVNXQGSYLSZSR-DQEYMECFSA-N 396.490 4.324 0 40 GIAB Cc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1C 98212667 IJGWSPRCGCDDHA-UHFFFAOYSA-N 392.478 4.231 0 40 GIAB CCc1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1-c1ccccc1 109110931 JQRJKJVDINALOW-DQRAZIAOSA-N 382.485 4.074 0 40 GIAB C[C@]1(CC(=O)c2ccc(Br)cc2)NN=C(c2ccccc2)S1 150146265 RDUCXVKBWWIRGF-KRWDZBQOSA-N 375.291 4.436 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1 223179850 WEWUHOCMFZMXFE-OAQYLSRUSA-N 380.532 4.260 0 40 GIAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223200720 OSXQSLGXCHRLFV-QFIPXVFZSA-N 398.522 4.338 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c1 223416710 YFZISYZGDCRKPM-UHFFFAOYSA-N 379.460 4.206 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223748722 FMEFMYKFEAWYEV-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB Cc1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1C 224180183 PQWZVIMVFKELDN-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)COc2ccc3c(c2)CCCC3)cc1 224452843 CTLPVAMPKUYIDZ-UHFFFAOYSA-N 381.516 4.480 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)NCCC3=CCCCC3)o2)c(OC)c1 224865270 YUABOHPNSHXHPA-UHFFFAOYSA-N 384.476 4.298 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1C 224950273 CXSMYNULVKJBGY-INIZCTEOSA-N 381.472 4.457 0 40 GIAB Cc1cc(NC(=S)N[C@H]2CCCc3ccccc32)ccc1N1CCCC1=O 225462173 NQLILNZWHSAPAH-IBGZPJMESA-N 379.529 4.486 0 40 GIAB COC1(C(=O)Nc2ccc(OCCCN3CCC[C@@H](C)C3)cc2)CCCCC1 225628856 SWGKOVUOEBTTNG-LJQANCHMSA-N 388.552 4.475 0 40 GIAB CC(C)n1nccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257211244 BYBYCTVWUZHCAS-IBGZPJMESA-N 378.476 4.410 0 40 GIAB CC(C)C(=O)N1CCC(Cc2ccccc2-c2cccs2)(C(=O)N(C)C)CC1 257276489 NTZCGRDPNCSWPB-UHFFFAOYSA-N 398.572 4.311 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257302057 SBFIQMOZRHJDET-HNNXBMFYSA-N 385.464 4.189 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c1 257341923 ZMLOGTHWNWDLKG-LJQANCHMSA-N 394.446 4.482 0 40 GIAB O=S(=O)(NCC(c1ccco1)c1ccco1)c1ccc(C(F)(F)F)cc1 675007758 NULAZPKWXVGRHG-UHFFFAOYSA-N 385.363 4.002 0 40 GIAB Cc1nc(CN2C(=O)CC[C@@]23CCCN(Cc2cccc(F)c2)CC3)cs1 1565542838 WYTUOTUUHOUAJM-OAQYLSRUSA-N 387.524 4.138 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2Cl)c(OCC)cc1NC(C)=O 892301 YSDBEQREYNUPEY-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB Oc1ccc(-c2nc3ccc(Br)cn3c2NC[C@H]2CCCO2)cc1 904234 YXPPIJXURHHSFZ-OAHLLOKOSA-N 388.265 4.060 0 40 GIAB CCOc1cccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c1 994385 RIAQCEXXOZFXKZ-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c1 1102615 XRSYDFULJKNISI-UHFFFAOYSA-N 386.201 4.010 0 40 GIAB Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)s1 1330229 QBHYFZFNXVAMEW-UHFFFAOYSA-N 376.909 4.416 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(Cl)cc1 1465233 SNKIKQRMTWLHSA-LJQANCHMSA-N 384.863 4.444 0 40 GIAB CCCCCC[C@H](C)Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2108410 HYJSFHZNSOEUPX-HNNXBMFYSA-N 385.508 4.254 0 40 GIAB biogenic Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 2650501 GWDRMTXKQXLISJ-QMMMGPOBSA-N 391.638 4.436 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1c(Cl)cccc1Cl 2658598 TUZDERPRWQOXFY-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)c1ccccc1F 3175187 WFTFPBJZNWOGAG-UHFFFAOYSA-N 376.598 4.051 0 40 GIAB COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc12 3368306 DQIYKNMZVIDTNB-UHFFFAOYSA-N 387.457 4.452 0 40 GIAB Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1C(F)(F)F 3421264 CCSIJCMXUYNYTA-UHFFFAOYSA-N 392.406 4.232 0 40 GIAB CC(C)Oc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 3426233 HMKBBAUCCWXJEQ-UHFFFAOYSA-N 381.259 4.149 0 40 GIAB Brc1ccc(C2=Nn3c(nnc3C3CCCCC3)SC2)cc1 4569862 QUUAVOIOZFRBAP-UHFFFAOYSA-N 377.311 4.446 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)c1 4742489 PFWLQZMBPXNTRY-HNAYVOBHSA-N 398.425 4.137 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)Nc1ccccc1OC 4902035 UVDUNKJHTCZNIW-UHFFFAOYSA-N 383.404 4.006 0 40 GIAB Cc1ccc(-c2nc3c(c(SCCN4CCCC4)n2)COC(C)(C)C3)cc1 5245085 JRMQWXXBKFLODG-UHFFFAOYSA-N 383.561 4.491 0 40 GIAB CCOc1ccc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)nn1 5267477 OKYGVDMTOUSDTA-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB C[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@H]1CCCc2ccccc21 5508443 ZDQIGMSUGRAJDS-YJYMSZOUSA-N 389.854 4.147 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2C)cc1 6078308 JPHTVLVQXBYROV-UHFFFAOYSA-N 392.484 4.255 0 40 GIAB Cc1nc(NC(=O)c2ccc(C(=O)Nc3nc(C)c(C)s3)cc2)sc1C 6255106 ZEVZNZQSXQTJMS-UHFFFAOYSA-N 386.502 4.338 0 40 GIAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCCC2 6561086 USHDNVOYPJMLPH-UHFFFAOYSA-N 397.496 4.250 0 40 GIAB COc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1 6612148 BTMHCIDGXQGVJJ-UHFFFAOYSA-N 389.407 4.115 0 40 GIAB COc1ccc2c(C)c(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)oc2c1OC 6623841 XNYDBCZPKAVDJX-UHFFFAOYSA-N 395.455 4.423 0 40 GIAB biogenic Cc1cc2sc(NC(=S)NC(=O)/C=C/c3ccco3)nc2cc1Cl 6826388 SMDJNDADRFNKES-SNAWJCMRSA-N 377.878 4.378 0 40 GIAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](/C(Br)=C/c2ccccc2)N1 6829389 UHPNTMYGICEKTN-FULNVYTMSA-N 397.272 4.244 0 40 GIAB CCOc1c(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cccc1OC 6958214 TWRVVWVBSWIJPL-LDADJPATSA-N 397.452 4.013 0 40 GIAB O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1 7214283 UMQBCFKKPRQEAV-FQEVSTJZSA-N 394.471 4.417 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(C)n3C3CC3)n2)cc1C 7617434 AOPAQHOTGCIJMB-UHFFFAOYSA-N 399.545 4.393 0 40 GIAB Cc1ccccc1OCC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1 7670570 CZCRVCQVWQAWEI-MRXNPFEDSA-N 382.485 4.196 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2ccc(COc3ccccc3)o2)c1 8230816 LNJJVZRVRPYRQD-UHFFFAOYSA-N 376.412 4.003 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1 8232321 BLKXMWSCOMBBMY-UHFFFAOYSA-N 398.484 4.250 0 40 GIAB CCOc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OCC 8243867 ZVKMAQSLEDKSLG-UHFFFAOYSA-N 394.471 4.420 0 40 GIAB O=C(NCc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8273264 MZGFGZPFMFLFOU-UHFFFAOYSA-N 395.890 4.096 0 40 GIAB C[C@H](c1ccccc1)N(C)S(=O)(=O)c1ccc(Br)cc1Cl 8520498 HVGYHURUPZEXBW-LLVKDONJSA-N 388.714 4.484 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1 8959329 GRRRPAKEGCDMFR-UHFFFAOYSA-N 396.487 4.499 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccccc3)cc21 8959739 YUDWRYGKDRPRDQ-UHFFFAOYSA-N 396.487 4.112 0 40 GIAB COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)c(OC)c1 9306772 TVDZPHDMAKZNQF-UHFFFAOYSA-N 390.395 4.470 0 40 GIAB Cn1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c2ccccc21 9884618 UUXLNNIPTLKKOZ-LJQANCHMSA-N 376.456 4.317 0 40 GIAB Cc1ccc(-n2c(SCc3cn4ccccc4n3)nnc2N2CCCC2)cc1 9913550 AHLWZWAXOJGPMK-UHFFFAOYSA-N 390.516 4.116 0 40 GIAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 9914988 UXRJNEMZFXCWJZ-UHFFFAOYSA-N 390.263 4.325 0 40 GIAB CN(C)CCN(C(=O)Cc1ccc(Cl)s1)c1nc2c(F)cccc2s1 10061592 NWFQUYINNZRAGU-UHFFFAOYSA-N 397.928 4.288 0 40 GIAB COc1ccc(/C=C(/C(=O)NCCCN2CCCCC2)c2ccccc2)cc1 10277078 FTSZQUCDFKZKHX-FCDQGJHFSA-N 378.516 4.228 0 40 GIAB CN1CCCN(C(=O)CCc2ccc(Cl)cc2)c2nc3ccccc3nc21 10494380 FTPQNGUOLNXITK-UHFFFAOYSA-N 380.879 4.089 0 40 GIAB COc1ccc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1 11903189 VFQIYHUHPKOLBL-UHFFFAOYSA-N 392.484 4.239 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)o1 12087456 CYXAAZFMERDYQL-UHFFFAOYSA-N 395.507 4.169 0 40 GIAB CC[C@H](NC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1c(C)nn(CC)c1C 12195479 ZPFLOENHRWCDIW-KRWDZBQOSA-N 381.476 4.124 0 40 GIAB Cc1cc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccoc2)on1 12252160 IRTIFPWCSKDYNR-UHFFFAOYSA-N 376.372 4.041 0 40 GIAB Cc1cccc(CC(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12254223 MMWQTCZZKHQISD-FQEVSTJZSA-N 386.499 4.219 0 40 GIAB CCOC(=O)N(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 12618551 QJAQBLUCFROTIG-UHFFFAOYSA-N 383.853 4.091 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)C1c2ccccc2Oc2ccccc21 12626032 MAIUZUYFFNAMLW-UHFFFAOYSA-N 395.462 4.485 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3o2)CC1)N1CCSc2ccccc21 12903225 JQLNUTSRRPBMPS-UHFFFAOYSA-N 393.512 4.146 0 40 GIAB COc1cc2c(cc1OC)CN(C(=S)Nc1cccc(Cl)c1C)CC2 13598609 LRIWZDYKRVVVRH-UHFFFAOYSA-N 376.909 4.421 0 40 GIAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3CCc4ccccc43)ccc21 13729543 WHGAPPGUTOCVGK-UHFFFAOYSA-N 391.467 4.323 0 40 GIAB Cc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2C 13810003 VYRBJVIPSJWHAI-RCZVLFRGSA-N 395.462 4.368 0 40 GIAB CCN(Cc1ccc(OC)c(F)c1)C[C@@H](O)CO[C@@H]1CCCc2ccccc21 14128991 JSTULRYVORSFOB-DENIHFKCSA-N 387.495 4.111 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Cl)c1 14153630 GNGCJZFXZKGOGP-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB OCCn1c(CSc2nnc(-c3ccccc3)o2)nc2ccc(Cl)cc21 14356723 JSWVBTAURXIGRX-UHFFFAOYSA-N 386.864 4.024 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2c(F)cccc2Cl)C1=O)Nc1ccccc1 15008516 BMEKZZWDGDHDGL-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB CCc1c(C(=O)N2CCC(O)(c3ccc(C)cc3)CC2)[nH]c2ccc(F)cc12 19521918 HDGZDSATRHNLMA-UHFFFAOYSA-N 380.463 4.302 0 40 GIAB COc1ccccc1NC(=O)c1cc([C@H]2CCCN(Cc3ccccc3)C2)no1 19571312 DKXBIHGWZFCPGQ-SFHVURJKSA-N 391.471 4.315 0 40 GIAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 19660486 DGMTUMKORQFCCQ-OAHLLOKOSA-N 378.472 4.284 0 40 GIAB Cc1cc2ncn(CCC(=O)N(C)Cc3ccc4c(c3)C[C@@H](C)O4)c2cc1C 19661138 SMWXLNVZHCOFIV-QGZVFWFLSA-N 377.488 4.025 0 40 GIAB COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN3)cc(C(F)(F)F)c12 19703379 GPJYBEBUIOJJAZ-CYBMUJFWSA-N 391.397 4.022 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC(Cn2ccnc2C)CC1 19715473 NUIWJHBZUTVZTC-UHFFFAOYSA-N 381.499 4.045 0 40 GIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccn1 21248384 WJAJJTVKXRTVJZ-UHFFFAOYSA-N 382.441 4.248 0 40 GIAB CNc1nc(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccccc12 24599168 BBDBKGMFPNGAKY-KBPBESRZSA-N 378.501 4.130 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c(C)c2c1 28403119 UADMWDDLJZMAAV-SFHVURJKSA-N 398.528 4.168 0 40 GIAB O=C(CSc1ncnc2ccsc12)N[C@H]1CCCC[C@@H]1C(F)(F)F 28438157 BDVCCVSMZIPREI-UWVGGRQHSA-N 375.441 4.021 0 40 GIAB Cc1cc([C@H]2CCCN2C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)no1 29246344 PSBNCYDEMCWHKK-CQSZACIVSA-N 375.494 4.315 0 40 GIAB Cn1ccc(NC(=O)[C@](C)(Cc2nc3ccccc3s2)c2ccccc2)n1 30822545 FMNMSBTUFMUYAR-OAQYLSRUSA-N 376.485 4.169 0 40 GIAB COc1ccc(CN(C)C(=O)CSCc2ccccc2Cl)cc1OC 30851530 LZKWIAKJHHCRJO-UHFFFAOYSA-N 379.909 4.249 0 40 GIAB COc1cccc(C(=O)Nc2nc(C)c(-c3nc(-c4cccs4)no3)s2)c1 31817323 YVFSFNBURWIJPU-UHFFFAOYSA-N 398.469 4.491 0 40 GIAB C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Br)c2ccccc12 31903868 ZOWSVXDFVPHNMU-BLLLJJGKSA-N 382.323 4.459 0 40 GIAB O=C(NCc1ccccc1OC(F)(F)F)c1ccc(N2CCCCC2=O)cc1 32848176 PLCYQUYNXPNEDN-UHFFFAOYSA-N 392.377 4.032 0 40 GIAB CCCCOc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1 32908794 PSLRWILEZQMKLM-UHFFFAOYSA-N 376.460 4.323 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1cc2c3ccccc3n(C)c2s1 32910461 GQJFBDVIUFANGY-UHFFFAOYSA-N 394.452 4.197 0 40 GIAB CSCc1cccc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1 32911974 FOQLCPPFVYNUBB-UHFFFAOYSA-N 383.439 4.195 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=S)Nc2ccccc2Cl)CC1 35291898 NBJNYWOWCRGIGX-UHFFFAOYSA-N 387.936 4.240 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc(Br)c(N)c1 40296698 FUVGPEOLXCWRCE-UHFFFAOYSA-N 384.071 4.355 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccccc1F 44903912 XFCTTWQKIJALCV-QGZVFWFLSA-N 394.406 4.007 0 40 GIAB Cc1nc(C(=O)Nc2cnccc2Oc2ccccc2)nn1-c1ccc(F)cc1 58377937 PSTDYMXIWKIRBS-UHFFFAOYSA-N 389.390 4.154 0 40 GIAB O=C(N[C@@H]1CCc2ccccc21)c1cn[nH]c1-c1cccc(Br)c1 72329092 ZLHUKHKYVFVCIZ-QGZVFWFLSA-N 382.261 4.257 0 40 GIAB Cc1cc(N2CC[C@H](c3c(C(=O)N(C)C)sc4ccccc34)C2)nc(C)n1 72352432 WDBKIOHCIMCXKU-HNNXBMFYSA-N 380.517 4.004 0 40 GIAB CCc1nnc(Nc2cncc([C@@H]3CCCN3Cc3ccccc3C)n2)s1 72376313 RLBUNCWIIFUAMG-KRWDZBQOSA-N 380.521 4.280 0 40 GIAB O=C(/C=C/c1ccc(OCc2ccccn2)cc1)O[C@@H]1[C@H]2CCO[C@@H]2C12CCC2 89883775 MVKMEBWYSLXFIT-LJSGAOIFSA-N 391.467 4.175 0 40 GIAB Cc1noc(C2CC2)c1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 96012113 JJWLOTFEDPIIAS-HNNXBMFYSA-N 387.867 4.005 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 96232833 FJTJSEOMHDNZMD-UHFFFAOYSA-N 391.500 4.138 0 40 GIAB COc1ccc(O[C@@H](C)c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1 97377671 FDKDPIBFXLJSBB-XJKSGUPXSA-N 389.452 4.290 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Cl 102082154 HJQHINAKZBXIRE-UHFFFAOYSA-N 395.286 4.087 0 40 GIAB COc1cccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@H]4CCC[C@@H]4[C@@H]3C2=O)c1 102977547 OHMBYDILZVAUPW-LRGYGIHKSA-N 386.451 4.347 0 40 GIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 113942334 BPZFIZURYANMBQ-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222674926 IDPFQOYQSMYBQJ-IBGZPJMESA-N 380.532 4.178 0 40 GIAB C[C@H](NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1)c1ccc2c(c1)OCCO2 222705036 OZVUNZKRAHOCCF-MSOLQXFVSA-N 394.515 4.181 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)c(C)c1 222718625 NNPAKBBWRFPFGN-MRXNPFEDSA-N 398.322 4.196 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222784922 HJSPIDUOLRDGNU-INIZCTEOSA-N 386.923 4.215 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1C 223463274 JUCPMZUBEWRJKY-AWEZNQCLSA-N 394.924 4.128 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccccc1F 223718916 RQLOHTFZXJDATK-NRFANRHFSA-N 398.522 4.133 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)c1 224379890 GBLLSRQDQKRHQL-HXUWFJFHSA-N 381.516 4.244 0 40 GIAB COc1ccc(CCC(=O)NCCSCc2c(F)cccc2Cl)cc1 225314338 UVXQVOZTUANTIC-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225734332 QXLYTQIIYLAZIN-QFIPXVFZSA-N 376.541 4.331 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)cc3)n2)cc1 225829832 ROVCRSKQZLMGET-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccccc2Nc2nc(C)cc(C)n2)cc1 225915889 PJHPEQFUWRRRFT-UHFFFAOYSA-N 376.460 4.118 0 40 GIAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CCCCCC2)n1 226010984 VFVTXAPXHPQAMN-UHFFFAOYSA-N 395.576 4.357 0 40 GIAB O=C(Nc1cccc(OC(F)F)c1)c1cnc(OC2CCOCC2)c(Cl)c1 238871649 NAZSVSJXPJXBHR-UHFFFAOYSA-N 398.793 4.147 0 40 GIAB CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4c(OC)cccc4OC)OCC[C@@]31C2 257222172 DSFHXIQESWCOBZ-GKEBQOIESA-N 387.520 4.112 0 40 GIAB CCCC(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 408628812 BFIYBFCPTVLWNM-UHFFFAOYSA-N 385.895 4.041 0 40 GIAB O=C(Sc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1O 408691553 DRTSBYLCOLROCB-UHFFFAOYSA-N 377.219 4.137 0 40 GIAB COc1ccc(CCNC(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)cc1 575619124 GZKSGEHMOQATBG-UHFFFAOYSA-N 390.487 4.259 0 40 GIAB COC(=O)c1csc(NC(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)c1C 611449300 DTJJNWOIARIXNH-UHFFFAOYSA-N 398.488 4.108 0 40 GIAB Cc1ccc(-n2nccc2NC(=O)[C@@H](C)c2c(Cl)cccc2Cl)nn1 676229075 LJYLRLAXMZMJHB-NSHDSACASA-N 376.247 4.020 0 40 GIAB O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NCc1ccc(F)cc1 1548349828 ZVILLHVCXSAUOB-UHFFFAOYSA-N 394.490 4.439 0 40 GIAB NC(=O)c1c(NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 724778 NXXIVAULTGWTJY-UHFFFAOYSA-N 392.480 4.167 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(C)c(C)s4)n3c2c1 903089 BXNVWOCZSOTCBO-UHFFFAOYSA-N 397.529 4.303 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1OC 917122 RMBGFWNLZOAYBR-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB O=C(Nc1nccs1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085128 FTZBWFSPMTXZTL-RKDXNWHRSA-N 395.695 4.093 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 1269362 BORZBELRSZFABM-UHFFFAOYSA-N 389.864 4.052 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C)o4)no3)C2)cc1 1364672 PXDKXEKFRTZOLQ-MRXNPFEDSA-N 381.432 4.057 0 40 GIAB CN(C)C=C(C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl 1400399 KGDGIYMMXZEGOD-UHFFFAOYSA-N 378.259 4.016 0 40 GIAB Cc1nn(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C 2094952 KLAMKPGFTHNORP-KGVIQGDOSA-N 378.520 4.026 0 40 GIAB biogenic COc1ccc2c(c1)[nH]c1c(N3CCN(c4ccc(Cl)cc4)CC3)ncnc12 2361701 ATUNDBQIIWPYDW-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccccc2)cc1 2623704 NTMFOTWVRGWJIL-UHFFFAOYSA-N 390.468 4.246 0 40 GIAB aggregator Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc(Cl)cn3)n2)c1 2798373 IKWIGWDTOIPTSW-UHFFFAOYSA-N 377.231 4.182 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc2c(c1)CCC2 3399951 GZLFZNSPDFJNEK-UHFFFAOYSA-N 393.299 4.256 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCC1=CCCCC1 3421690 AZNRZSPSXTVNAR-MDZDMXLPSA-N 381.394 4.269 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4cc5ccccc5oc4=O)ccc1c23 4079230 JQCNEEUAZMZDIA-UHFFFAOYSA-N 384.391 4.179 0 40 GIAB COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)ccc1OC(C)=O 4144829 WGYVUBUZIRYKSK-JXMROGBWSA-N 377.396 4.264 0 40 GIAB O=C(Nc1ccccc1Cl)/C(=C\c1cccnc1)NC(=O)c1ccccc1 4601190 OMIVLKCMMAFMQF-CPNJWEJPSA-N 377.831 4.145 0 40 GIAB O=C(NCCOCC(F)(F)F)c1ccccc1SCc1ccc(F)cc1 4653294 VYJIZFHRJFOTPC-UHFFFAOYSA-N 387.398 4.427 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 4890225 MIBIKXUYGWYOPH-HRCADAONSA-N 384.549 4.415 0 40 GIAB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N[C@H]1CCCc2ccccc21 4934820 XYARGWHFLAYCHD-BEFAXECRSA-N 393.512 4.335 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2)N1Cc1ccco1 5156884 IQOSJKRLNZWXOF-LJQANCHMSA-N 375.355 4.271 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2CCCCS2(=O)=O)c1 5439259 HVLGNOBESQVFPX-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB Cc1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(Br)c1 5614084 ZOFKTNMUBAHFIB-UHFFFAOYSA-N 396.668 4.135 0 40 GIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 6233145 CNTURGINTDSMRU-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB O=C(CSCc1ccccc1Cl)N1CCN(c2ccccc2F)CC1 6276748 ZCERRRUMSDVCCM-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)c1ccccc1 6552613 MHDOBRDYAYXOLS-KRWDZBQOSA-N 388.533 4.433 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2F)ccc1C 6553321 OVDKFNXEEBWCFD-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)ccc1O 6553892 OBZFUZZSKOCONQ-UCFCWBNQSA-N 395.499 4.299 0 40 GIAB COc1ccccc1CN[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 7004687 RNKRXDIAEGSYBF-QHCPKHFHSA-N 390.483 4.482 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1C(=O)c1ccccc1 7117805 WBHPZWNJPCPMTL-UHFFFAOYSA-N 383.451 4.006 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)s1 7510407 RSMJWCFCDDUBBY-UHFFFAOYSA-N 384.642 4.466 0 40 GIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCc2ccccc21 7763659 XKUAILKOCKQDAS-CYBMUJFWSA-N 396.541 4.411 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2NC1=O 8014608 NBHGTNYJDQWCMR-LLVKDONJSA-N 386.498 4.137 0 40 GIAB CCOc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 8286111 KJAQTXTZDPIQPJ-UHFFFAOYSA-N 388.876 4.322 0 40 GIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(C)ccc4C)ccc1c23 8715832 IKBSQRWUPNAOSI-UHFFFAOYSA-N 380.469 4.238 0 40 GIAB c1coc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCCCC6)n[nH]2)c1 8738736 OAZFLQVYCGFTET-UHFFFAOYSA-N 376.445 4.258 0 40 GIAB Cc1cc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)no1 9206892 RBSPKSGTQNYRMQ-UHFFFAOYSA-N 375.356 4.311 0 40 GIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 9356123 XBUZUNQMXOJRRJ-UHFFFAOYSA-N 387.288 4.032 0 40 GIAB Cc1ccc(C(=O)NCCCOCc2ccccc2)cc1NC(=O)c1ccco1 10103106 UDIRHEJHCAUOHS-UHFFFAOYSA-N 392.455 4.177 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2-c2nnc(SC)o2)cc1OC 10434405 KXPMWOKASYTQSZ-PKNBQFBNSA-N 397.456 4.128 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccco1)c1nc2ccccc2s1 10527016 MUTPJJXWIRBMIE-SFHVURJKSA-N 392.436 4.263 0 40 GIAB Cc1cc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(C)o2)on1 12186040 JPAVNSVAMVMPSA-UHFFFAOYSA-N 390.399 4.349 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](Cc1ccccc1)n1cnnn1 12820368 PCWGZSVFZWPOBB-HXUWFJFHSA-N 377.492 4.342 0 40 GIAB O=C1O[C@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)Cc2ccccc21 12863694 MBTYYXQENIECQQ-FPOVZHCZSA-N 389.476 4.004 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 12899152 ZBQBMBSNPDXCOA-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc2c(s1)CCCCC2 12900026 QSYBRLRDDKSVLW-UHFFFAOYSA-N 386.517 4.126 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2ccccc2)s1 12906817 CTKHXLMVYBEBLP-KRWDZBQOSA-N 395.509 4.176 0 40 GIAB CC(C)[C@@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccc(C(C)(C)C)cc1 12908940 MOLDXJJJADXMQG-JOCHJYFZSA-N 391.515 4.208 0 40 GIAB Cc1cccc(-c2nnc(S)n2CC(=O)N[C@H](C)c2ccc(Cl)cc2)c1 12985315 LRQIEFVQBYXPBY-CYBMUJFWSA-N 386.908 4.073 0 40 GIAB CC(C)c1ccc([C@H](C)NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 13021863 LRZYUSWOTWZYCG-HRAATJIYSA-N 380.488 4.419 0 40 GIAB O=C(CSCc1cccc(Br)c1)Nc1ccccc1C(=O)O 13166080 QMYOLNUVTYRKEW-UHFFFAOYSA-N 380.263 4.019 0 40 GIAB O=C(Cc1cccc2ccccc12)Nc1ccc(-c2ccc3nncn3n2)cc1 13953004 ZRNMXASHGGSVRN-UHFFFAOYSA-N 379.423 4.126 0 40 GIAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)c1ccc(Cl)s1 14076678 MPJBXOZREUGSBT-UHFFFAOYSA-N 382.942 4.293 0 40 GIAB COc1ccc(CC(=O)N[C@@H]2CCSc3ccc(Cl)cc32)cc1OC 14198475 ZSMNJHZYIPGLDN-OAHLLOKOSA-N 377.893 4.253 0 40 GIAB C[C@@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)N3CCOCC3)c2C1 14209923 GHKOVJSFZCQBFX-CFBLSMTOSA-N 388.467 4.423 0 40 GIAB O=C1c2ccccc2N[C@@]2(C(=O)Nc3c(Cl)cccc32)N1c1ccc(F)cc1 15083478 ISJLOHACCXYTCS-OAQYLSRUSA-N 393.805 4.357 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)CC(C)(C)C 19017476 HOKPIXJXPIEIDE-VWPQPMDRSA-N 388.527 4.347 0 40 GIAB COc1cccc(-c2cc(C(=O)N(Cc3ccncc3)C3CCCCC3)[nH]n2)c1 19566562 JMMUFHNRHMRTHF-UHFFFAOYSA-N 390.487 4.455 0 40 GIAB COCc1ccc(OC)c(CN2CCO[C@@H](c3cc4cc(F)ccc4cn3)C2)c1 19594355 SJVWICHEDWDJEE-HSZRJFAPSA-N 396.462 4.102 0 40 GIAB CN(C)Cc1cc([C@H]2CCCN2C(=O)c2ccccc2-c2ccccc2)nn1C 19709072 JMGFJZKXZPSNOS-HSZRJFAPSA-N 388.515 4.126 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C 19911333 FKKXCIXDCYSYGE-UHFFFAOYSA-N 392.793 4.391 0 40 GIAB CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 22001799 BGHVPSAAFKIBID-AFMDSPMNSA-N 384.409 4.324 0 40 GIAB in-vitro Cc1ccc(C(=O)C2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)c(C)c1 24456440 UGHYSGMWBIKERM-UHFFFAOYSA-N 378.428 4.287 0 40 GIAB COc1ccc2nc(C)c(C(=O)N(C)CCOc3ccc(Cl)cc3)cc2c1 25803390 HFAMAKNAYDBRBM-UHFFFAOYSA-N 384.863 4.356 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)ccc21 26327493 ZXRWDWUBUPLPDT-KNQAVFIVSA-N 393.512 4.207 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2ccc(C(C)C)cc2)c1 27974533 DMBSSBBBDXXFPG-UHFFFAOYSA-N 395.908 4.071 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)COc3c(C)cccc3C)cs2)cc1 27990262 UYPJKDWJXOBWGI-UHFFFAOYSA-N 380.513 4.473 0 40 GIAB Cc1noc(C)c1Cc1ccc(C(=O)Nc2ccn(Cc3ccccc3F)n2)o1 28241773 CDJJBDLCRQAREX-UHFFFAOYSA-N 394.406 4.111 0 40 GIAB Cc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(=O)c3cc(F)ccc3o2)cc1 28251308 ZVCKGPTVDPTTJP-GOSISDBHSA-N 395.430 4.062 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(F)cc2)c(Cl)c1Cl 30756465 CTFBVFMCUZAWBQ-SECBINFHSA-N 378.252 4.181 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c2cccnc12 31096019 AFSZRKJFMDRMSC-UHFFFAOYSA-N 379.485 4.096 0 40 GIAB CCCc1ccc([C@H](NC(=O)[C@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 32414418 IKAXGHWQTRQOTC-LEWJYISDSA-N 380.536 4.159 0 40 GIAB CCN1C[C@@H](CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)Oc2ccccc21 32797326 UMYBKGIJJJUCGY-LJQANCHMSA-N 392.499 4.129 0 40 GIAB COc1cccc(-n2ccnc2SCc2cc(=O)oc3c(C)c(O)ccc23)c1 32882026 OSYMLGLZDBYBHV-UHFFFAOYSA-N 394.452 4.294 0 40 GIAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1c(F)cccc1Cl 32954468 HOTPTPDESRSAFQ-CSNVJCEJSA-N 393.886 4.243 0 40 GIAB CCCn1nc(C)cc1-c1nn2c(-c3ccc(Cl)cc3F)nnc2s1 36359181 NEBVVAPGTWNTPO-UHFFFAOYSA-N 376.848 4.227 0 40 GIAB Cc1cc(OCC(=O)NCc2nncn2-c2ccccc2)c(C(C)C)cc1Cl 40088250 BZFWYUMMGFFZOK-UHFFFAOYSA-N 398.894 4.048 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1 40106025 AJNDKDFZJLLXOV-ZDUSSCGKSA-N 399.434 4.210 0 40 GIAB O=C(CCc1nc(Cc2ccccc2)no1)Nc1nc2ccc(Cl)cc2s1 40128865 VIXDQACIJIZIDK-UHFFFAOYSA-N 398.875 4.495 0 40 GIAB Cc1cccnc1NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 40267109 TZNGPZJIHBPVBN-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB C[C@H]1CCC[C@H](n2ccc3c(nnc4c(-c5ccc(F)cc5)cnn43)c2=O)[C@@H]1C 40391437 WDHZZZLINLGPEN-IYOUNJFTSA-N 391.450 4.243 0 40 GIAB COc1ccccc1CN(CCCn1ccnc1)Cc1ccc2c(c1)C[C@H](C)O2 43277822 UQXVTKPQHHVNRA-IBGZPJMESA-N 391.515 4.308 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1 44911903 QEHKHNKOOCYBNA-UHFFFAOYSA-N 398.478 4.162 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)o2)cc1 46085610 RAPZJPYCOXJOIJ-UHFFFAOYSA-N 385.851 4.010 0 40 GIAB C[C@H](NC(=O)c1ccoc1)C(=O)Oc1ccc(-c2nc(C(C)(C)C)cs2)cc1 48326284 IKHDDBZVHPSUFB-ZDUSSCGKSA-N 398.484 4.425 0 40 GIAB CC1CCN(C(=O)[C@H](NC(=O)N[C@H](C)c2cccs2)c2ccccc2)CC1 56796771 XNDYMSXZTVPFLC-VQIMIIECSA-N 385.533 4.108 0 40 GIAB O=c1c2sc(-c3ccccc3)cc2nc(SCCO)n1Cc1ccccc1 60656988 UNCLTWATURLPDW-UHFFFAOYSA-N 394.521 4.258 0 40 GIAB CCOc1ccc(N[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1 62580565 LAFJLZWECWANOX-OAHLLOKOSA-N 392.496 4.182 0 40 GIAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCCNC(=O)c1ccccc1 71844219 PZHHYRCEPIUUIP-FCHUYYIVSA-N 378.516 4.381 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 96927215 QEEBRPGZBVVINN-IGUPHWHTSA-N 386.532 4.242 0 40 GIAB biogenic COc1ccc([C@@H]2CCCN2CC(=O)N(C)[C@H](C)c2ccccc2)c(OC)c1 104691683 WRZGNUPICYVYHW-UTKZUKDTSA-N 382.504 4.060 0 40 GIAB CCN(C(=O)Nc1nnc(C2CC2)s1)[C@H]1CCN([C@H](C)c2ccccc2)C1 106924953 LTADSNRBKKRSIL-PBHICJAKSA-N 385.537 4.105 0 40 GIAB CC(=O)OCC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118934744 LGXCVDCRXUSHST-HZTLOPOYSA-N 390.520 4.073 0 40 GIAB O=C(N[C@@H]1CCN(c2ccccn2)C1)c1cccc(Oc2ccc(F)cc2)c1 206827738 OCKUVUJWASATMI-GOSISDBHSA-N 377.419 4.022 0 40 GIAB O=C(c1ccccc1Cl)N1CCS[C@H](c2ccc3c(c2)OCO3)CC1 219187629 FBPDTJWONSCTGJ-SFHVURJKSA-N 375.877 4.389 0 40 GIAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(N2CCCC2=O)cc1 219202447 NGLQSAGJKDFGHS-UHFFFAOYSA-N 384.435 4.297 0 40 GIAB CCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC 222835461 KEYAHACPMHOYDT-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc2c(c1)CCCC2 223130869 QZORSCOCVWNJFH-LJQANCHMSA-N 389.517 4.012 0 40 GIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c2ncccc12 223257956 FIBXLHZHOPQMFN-UHFFFAOYSA-N 392.864 4.096 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 223702960 QSMVNHLGLJBUHA-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224105061 OUHKBIZXMCUBDA-FQEVSTJZSA-N 392.543 4.056 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225406359 QMPCSLRGRQQCBA-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB O=S(=O)(NCc1cncc(-c2cccs2)c1)c1ccc(F)c(Cl)c1 225668762 OVDBICUXCNJXBZ-UHFFFAOYSA-N 382.869 4.081 0 40 GIAB CC1CCC(NC(=O)[C@H]2[C@@H]3[C@H]2CC[C@]32CC(=O)c3cc(Cl)ccc3O2)CC1 247970634 ABOIDIMBSMYEAJ-HVJCDRCQSA-N 387.907 4.395 0 40 GIAB Cc1cc(Cc2ccccc2C)cc([C@@H]2CN(C(=O)C3CCCC3)CCO2)n1 257247563 IZNBIYLMNGLTTN-QHCPKHFHSA-N 378.516 4.379 0 40 GIAB COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 408939789 UJNHAMFRBIDALR-DHDCSXOGSA-N 377.227 4.095 0 40 GIAB CCc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409026994 NWCHWELFRZFBRD-UHFFFAOYSA-N 394.496 4.083 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c1 409309498 IFXCEQGSYXGRSK-LICLKQGHSA-N 384.432 4.118 0 40 GIAB O=C(Nc1ccc(NC(=O)N(CCc2ccc(F)cc2)C2CC2)cc1)C1CC1 522660426 UGZSHJOSYCRTLK-UHFFFAOYSA-N 381.451 4.413 0 40 GIAB O=C(c1ccc(Cl)c2ncccc12)N1CC[C@](CO)(Cc2ccc(F)cc2)C1 558576142 BNAGTKMHBGXXHG-QFIPXVFZSA-N 398.865 4.095 0 40 GIAB CCOc1ccccc1NC(=O)NCCn1nc(C)c(-c2ccsc2)c1C 575615403 OQENAMRORSAIEU-UHFFFAOYSA-N 384.505 4.449 0 40 GIAB Cc1ccc(CC(=O)N[C@H]2CCCn3cnc(-c4ccc(N(C)C)cc4)c32)cc1 585110694 VHCNYWPAJLUWDN-NRFANRHFSA-N 388.515 4.118 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)Cc1cscn1 622781216 LCVPAEWCQYJKMD-STQMWFEESA-N 391.924 4.381 0 40 GIAB Fc1cc2c(cc1Cl)[C@H](NC[C@@H]1CC[C@H](c3nc(C4CC4)no3)O1)CC2 624027580 ZQLSWNFZWBYTRO-JCURWCKSSA-N 377.847 4.237 0 40 GIAB CN(C)c1cc(NC(=O)C[C@@H]2CC(=O)Nc3ccccc32)cc(C(F)(F)F)c1 1522903209 KPEGDAPWTYITGP-GFCCVEGCSA-N 391.393 4.226 0 40 GIAB O=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1ccc(F)cc1 1565552718 UJXZTPJVZWNIIC-OALUTQOASA-N 392.396 4.220 0 40 GIAB O=C(Nc1ccc(OCCN2CCCC2)cc1)c1conc1-c1ccc(F)cc1 2037850032 IYWZWIKJAXASHI-UHFFFAOYSA-N 395.434 4.208 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)cc1 786894 KBINTMWQJRRYIC-UHFFFAOYSA-N 391.452 4.379 0 40 GIAB Cc1cc(C)cc(OCc2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)o2)c1 876045 XLKCOBDLYFYTGJ-HOTGVXAUSA-N 389.521 4.147 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccc(F)cc12 886862 WAXMZVCONPXTQT-NSHDSACASA-N 381.436 4.073 0 40 GIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccs3)cc2)cc1 992734 WRGFRAUZWKSHAN-UHFFFAOYSA-N 380.421 4.315 0 40 GIAB CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Br)cc1 1085102 SCLJWNBVZQGNIW-RCBQFDQVSA-N 380.282 4.312 0 40 GIAB Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccccc4)c(C)c3cc12 2093937 ZIKRRFDJOQSTCF-UHFFFAOYSA-N 375.424 4.405 0 40 GIAB biogenic COc1cc(NC(=O)OCc2ccc(C(C)(C)C)cc2)c(C(=O)O)cc1OC 2209655 MKCYYGIWVKLEOC-UHFFFAOYSA-N 387.432 4.448 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1 2217030 SOXBCJXPZJUNQG-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3cccc(F)c3)N2C1=O 2487227 YNSPCVUYPPGNMV-RDJZCZTQSA-N 390.480 4.064 0 40 GIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1csc(-c2ccccc2)n1 2627963 CNLAGSHMBCFWNC-KRWDZBQOSA-N 396.493 4.356 0 40 GIAB COc1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1OCc1ccccc1F 2746954 NLCTVTSMIUQPKK-BOPFTXTBSA-N 393.370 4.351 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)ns2)cc1 2917553 HTXNPOZGMSGLQH-UHFFFAOYSA-N 383.498 4.447 0 40 GIAB CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@H](C)[C@H](C)C1 4066645 GHGDIPMJXPPXDP-HCKSERAJSA-N 386.492 4.081 0 40 GIAB COc1ccc2nc(Nc3nc4ccc(S(C)(=O)=O)cc4s3)sc2c1 4137741 GFAANYKRVCCDSB-UHFFFAOYSA-N 391.499 4.062 0 40 GIAB CC(C)CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 4354088 AJHVUUQUFBAYQS-UHFFFAOYSA-N 394.427 4.441 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1C1CC1 4861176 UNXKHLIMIYOJDY-UHFFFAOYSA-N 394.500 4.002 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccco1 4924690 LVEGSSRZTVUEQU-UHFFFAOYSA-N 383.260 4.113 0 40 GIAB CCn1c(SC)nnc1[C@@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1 5001549 VQXNOPFUJDQHKG-GFCCVEGCSA-N 398.454 4.059 0 40 GIAB Cc1ccc(N2C[C@H](NC(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1 5194007 ITXCJUUBQAVXTC-OAQYLSRUSA-N 384.479 4.049 0 40 GIAB CC(C)c1ccc(-c2nnn([C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2)cc1 5255380 JJYUSXUMPIVANB-CABCVRRESA-N 381.455 4.041 0 40 GIAB O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccccc2F)c1=O 5305213 IZTZFXROUDUHMK-UHFFFAOYSA-N 393.462 4.037 0 40 GIAB Cc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1 5559049 UDCFHAMJACRKSH-UHFFFAOYSA-N 390.468 4.240 0 40 GIAB CCc1cccc(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1Cl 5655533 NDECGMVNXZAQBZ-UHFFFAOYSA-N 396.270 4.425 0 40 GIAB COc1cccc(C(=S)N2CCOCC2)c1OCc1c(F)cccc1Cl 5746312 YQNJFKSIBWASII-UHFFFAOYSA-N 395.883 4.074 0 40 GIAB CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 5873733 YRZOOIYHPYPCGX-HXUWFJFHSA-N 395.528 4.134 0 40 GIAB CC(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 6326351 KYLLVFGVVDWQGF-UHFFFAOYSA-N 380.945 4.119 0 40 GIAB O=C(Nc1ccc(Oc2nnnn2-c2ccccc2)cc1)c1ccccc1Cl 6510453 PGHDUTHAKRNQNA-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB COc1ccc(-c2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)on2)cc1 6668418 QVZQMKGDUANVJB-UHFFFAOYSA-N 376.334 4.299 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(O[C@@H](C)CC)cc2)C1=O 7078268 UAVQZERGUJBFEX-KWTCJJERSA-N 391.489 4.242 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3ccccc3Cl)n2)cc1 7778176 MRFPFSHIUCDMRJ-UHFFFAOYSA-N 399.903 4.281 0 40 GIAB O=S(=O)(c1ccc(-c2csc(Nc3ccccc3)n2)cc1)N1CCCC1 7843737 DMVLUGPAMUZGJJ-UHFFFAOYSA-N 385.514 4.338 0 40 GIAB O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc2c(c1)OCO2 8004704 CYMGFLLYKVVRAD-INIZCTEOSA-N 395.484 4.191 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)cc1 8011831 GFNIJADPPNNVLV-UHFFFAOYSA-N 380.532 4.275 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 8133230 SPRIUZXRAPDGIO-UHFFFAOYSA-N 389.455 4.324 0 40 GIAB Cc1cccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C 8310288 MTLTYYQELXUOMI-HXUWFJFHSA-N 380.488 4.240 0 40 GIAB Cc1ccc(C)c(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCC2)c1 8410756 MBHINLVAMNCPQX-UHFFFAOYSA-N 378.472 4.346 0 40 GIAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N[C@H](C)C2CC2)c1 8429778 YDJCRJWUJJHYKS-MRXNPFEDSA-N 375.472 4.385 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1cccnc1)CC2 8710707 SSJDXKQZNFLUOG-JOCHJYFZSA-N 389.455 4.278 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 8840819 XTSJZBRKTPDVAO-UHFFFAOYSA-N 392.908 4.076 0 40 GIAB O=C(Nc1c(F)cc(F)cc1Br)c1cc(Cl)c2c(c1)OCO2 9460196 WNHLHGHTVXSZPI-UHFFFAOYSA-N 390.567 4.362 0 40 GIAB Cc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c(C)n1C1CC1 9885170 NDUITTJRYJLFAF-UHFFFAOYSA-N 396.516 4.138 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 10409991 HSEIYELZZREVNG-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB COc1ccc(OCCN(C)Cc2ccc(C(=O)Nc3ccccc3)cc2)cc1 11011399 YGKMUPAEBZBAQR-UHFFFAOYSA-N 390.483 4.458 0 40 GIAB O=C(Cc1cccc(F)c1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12875824 ZVPCYOHNIFKYJD-UHFFFAOYSA-N 380.341 4.374 0 40 GIAB CSc1ccccc1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12906668 AVGQJQYBDHGSSJ-DLBZAZTESA-N 397.544 4.086 0 40 GIAB OC1(c2ccc(Br)cc2)CCN(C(=S)Nc2ccccc2)CC1 13577117 WWXOZLHXLBQGLG-UHFFFAOYSA-N 391.334 4.130 0 40 GIAB Cc1ccc(OCc2nc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)cs2)cc1 14484452 WXRFXKZQRLPMGX-CQSZACIVSA-N 396.468 4.250 0 40 GIAB COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cccnc2)cc1OC 15839911 AKUJAHJNTNCLIB-HXUWFJFHSA-N 382.847 4.272 0 40 GIAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 16690117 AHCGVMQAMMKOBS-DAYGRLMNSA-N 384.549 4.435 0 40 GIAB COCCNc1nc(Nc2cc(C)cc(C)c2)c2cnn(-c3ccccc3)c2n1 17010870 OIHSGQITXAVPOD-UHFFFAOYSA-N 388.475 4.234 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C3CCCCC3)CC1)N2 19128545 ZDWKKQIGYDKFMI-DLBZAZTESA-N 380.483 4.001 0 40 GIAB COc1ccc(-c2cc([C@H]3CCCCCN3Cc3cnn(C)c3)no2)cc1OC 19290701 HIGQEQFGXRCZKO-LJQANCHMSA-N 396.491 4.210 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1c(F)cccc1F 19570939 IKJQBFSPPKFLBM-SFHVURJKSA-N 397.425 4.026 0 40 GIAB Cc1nn([C@@H](C)C(=O)Nc2ccc(OC3CCCC3)cc2)c(=O)c2ccccc12 19656635 QDPXLXTZZNKZKD-INIZCTEOSA-N 391.471 4.226 0 40 GIAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3C=C12 20755879 DUGACSPHBUDFSB-AFFJLAOCSA-N 398.591 4.171 0 40 GIAB biogenic Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@@H]2CCCO2)c(C)c1 20893198 MFNNNXYNVPEKJN-IBGZPJMESA-N 375.472 4.065 0 40 GIAB COc1ccc2cc(CN(C)C(=O)c3[nH]c4c(c3C)C(=O)CCC4)ccc2c1 21934276 PBPIEXUMTWZJQQ-UHFFFAOYSA-N 376.456 4.276 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 22524284 SGUJDXDPQISTQX-QFIPXVFZSA-N 381.497 4.462 0 40 GIAB CCC(=O)c1ccc(OC[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 23043493 ZWKOBKFRDNYJOH-CQSZACIVSA-N 392.377 4.088 0 40 GIAB Cc1nc(NC(=O)c2ccc(Br)cc2F)sc1-c1nccn1C 25063921 SONVMLPNBVQMEA-UHFFFAOYSA-N 395.257 4.006 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2cccc(C)c2)N2CCCCCC2)cc1 27584483 YWQFTEVLWWUEFJ-QHCPKHFHSA-N 380.532 4.416 0 40 GIAB Cc1ccccc1Cn1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)n1 28238643 SULCINUJAJSXRP-UHFFFAOYSA-N 385.471 4.295 0 40 GIAB CCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C)CC2)cc1 30825733 YIIOZHOUAQNTGB-UHFFFAOYSA-N 387.911 4.133 0 40 GIAB CCN(C(=O)[C@@H](C)Sc1nnc(COc2ccc(C)cc2)o1)c1ccccc1 31621782 JZHUBBAUUHIQKW-MRXNPFEDSA-N 397.500 4.491 0 40 GIAB CSc1ccc(CNC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578927 YLOPFYXSWDECDR-UHFFFAOYSA-N 397.500 4.277 0 40 GIAB C[C@H]1CN(Cc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)C[C@H](C)O1 32824661 HVGKRNDSFDDAPP-IRXDYDNUSA-N 375.472 4.096 0 40 GIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1COc2ccccc2O1 32903942 RUFIQSSUIIWOQL-CCCVRCCNSA-N 397.474 4.240 0 40 GIAB COc1cc(Cl)c(NS(=O)(=O)c2cccc3cc(C)cnc23)cc1OC 32909179 YGLJOJKTOMVXMU-UHFFFAOYSA-N 392.864 4.015 0 40 GIAB Cc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)n2)cc1 33300387 PTVMITIIUIUKTL-UHFFFAOYSA-N 398.344 4.277 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1 34896543 ZKFNNBYGYKJSND-IRLDBZIGSA-N 398.572 4.289 0 40 GIAB Cc1ccc(SCCC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1C 40049185 MNXZYUDAQGWUAV-SFHVURJKSA-N 394.544 4.235 0 40 GIAB CC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCc2c[nH]c3ccccc23)c1 40122231 YOJMLIUJXYJLDO-INIZCTEOSA-N 377.488 4.402 0 40 GIAB CC(C)(C)c1ccc2[nH]c(=O)c(CCCN3C(=O)c4ccccc4C3=O)cc2c1 41195205 RTUJQDQZQUHXMA-UHFFFAOYSA-N 388.467 4.054 0 40 GIAB CN(CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1 44916938 BAYYLAZMOHYGTM-UHFFFAOYSA-N 399.538 4.111 0 40 GIAB C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc(F)cc2)CC1 45468764 UKFORJIMLUXHRV-CQSZACIVSA-N 386.858 4.412 0 40 GIAB C[C@H](NC(=O)CSC1=Nc2ccccc2CS1)c1ccc2c(c1)CC(=O)N2 53615759 LVNXFRURAURVQC-LBPRGKRZSA-N 397.525 4.026 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1C(=O)CCc1ccccc1 58111708 JJLWHUKSJWLBPI-PMACEKPBSA-N 386.536 4.400 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(C)nn3-c3ccccc3F)o2)n1 58279367 TWGZPWOSPNIXHD-UHFFFAOYSA-N 393.422 4.027 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 59351925 OVDWQTLNIRPHOI-QWHCGFSZSA-N 378.266 4.102 0 40 GIAB O=C1CN(C(=O)c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc2N1 59475442 RTESBYKQEYEWMR-UHFFFAOYSA-N 399.166 4.067 0 40 GIAB CCc1cccc2c(C(=O)COC(=O)c3cc(C)n(-c4ccccc4)n3)c[nH]c12 61437337 NVKRIGABMVRIMT-UHFFFAOYSA-N 387.439 4.264 0 40 GIAB C[C@@H](C(=O)N[C@H](C)c1cccc(Cl)c1)n1c(S)nnc1-c1cccs1 65621488 ISDHBKORNFDDJM-MNOVXSKESA-N 392.937 4.387 0 40 GIAB O=C(CCSc1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1 70637124 KGIOCRRXWRTCEV-UHFFFAOYSA-N 399.903 4.498 0 40 GIAB CCc1ncc(CN2CCC[C@H](c3cccc(-c4ccc(OC)cc4)n3)C2)cn1 72350251 RZAUYLRRJJOYJW-FQEVSTJZSA-N 388.515 4.489 0 40 GIAB Clc1ccc(Br)cc1-c1nc2ccc(-n3cnnc3)cc2o1 73640079 YNJILNZDTVQTTI-UHFFFAOYSA-N 375.613 4.491 0 40 GIAB CC(C)(C)OC(=O)N1CCCC[C@H]1CNCc1cccc(Br)c1 89212757 LSPYZKHPNHTEIH-INIZCTEOSA-N 383.330 4.328 0 40 GIAB Cc1c(CCC(=O)N2CCCC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 94993087 HWNALUPUGISFGT-UHFFFAOYSA-N 379.456 4.281 0 40 GIAB Cc1ccccc1CN1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1 95364938 IJSYJRGZZJROFX-UHFFFAOYSA-N 394.540 4.091 0 40 GIAB CCc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)n[nH]3)CC2)cc1 98212827 OONCXIKMAFQOAW-UHFFFAOYSA-N 380.517 4.099 0 40 GIAB Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c1 103718792 LZJFGLFRLQMCBV-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB O=C(c1csc(-c2ccoc2)n1)N1CCC([C@H](O)c2ccc(F)cc2)CC1 108456101 IUZMJXCONSUYDS-GOSISDBHSA-N 386.448 4.128 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OC(=O)c1ccccc12 206768927 SHLQLPGIBDUDCP-UHFFFAOYSA-N 399.874 4.186 0 40 GIAB CCOc1cc(CO)cc(I)c1OCc1ccc(C)cc1 216826593 QMDXRABENSRDHR-UHFFFAOYSA-N 398.240 4.070 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCS[C@H](c3ccco3)CC2)c1C 219453559 ZXLJFJAIROWPKM-SFHVURJKSA-N 379.547 4.382 0 40 GIAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(O)c(Br)c2)S1 222581947 BIWQGFPRHSJLBX-GTTSAUCSSA-N 390.306 4.139 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1cccc(Cl)c1 222772936 WAYCVFBFRVWASD-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 222862986 HYIUVRCFBVZZOZ-QZTJIDSGSA-N 397.573 4.328 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CCCC2 223004776 XQZDMWCWVVMSFK-INIZCTEOSA-N 399.556 4.492 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223635972 QZZFMHGFSUMPPX-IBGZPJMESA-N 396.531 4.051 0 40 GIAB Cc1cc(O[C@H](C)C(=O)NCc2ccccc2CN2CCCC2)ccc1Cl 224800383 HPZNSBCQJKMPHD-QGZVFWFLSA-N 386.923 4.328 0 40 GIAB CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224845918 RNFUKTCMZMJUCQ-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB C[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1ccc(C(=O)N(C)C)cc1 225661622 GYICEXVLMYNFHR-MRXNPFEDSA-N 383.561 4.431 0 40 GIAB COc1ccc(CCNC(=O)CSCc2ccc(Cl)cc2F)cc1OC 225801154 PNUDHUZXGQAZLF-UHFFFAOYSA-N 397.899 4.088 0 40 GIAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)NCc1cccnc1 225831144 BITHRDGGIZPHDF-UHFFFAOYSA-N 384.439 4.048 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1cc(Cl)ccc1-c1ccc(C(=O)O)o1 226350506 HMXQJNMXXBBXDW-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)cc1 257225486 FGJRVXRWPOQTER-FQEVSTJZSA-N 390.483 4.359 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cccc(C)n3)o2)c1 257269061 MOKHFIZKOPXDPP-OAQYLSRUSA-N 391.471 4.345 0 40 GIAB COc1cccc(-c2cncc([C@H]3CN(C(=O)CCC4CCCC4)CCO3)n2)c1 257273976 NJAGFDSYAZBLOM-JOCHJYFZSA-N 395.503 4.023 0 40 GIAB Cc1ccccc1-n1cccc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 409069202 WRJYNKNDPWWKLB-CPNJWEJPSA-N 375.403 4.018 0 40 GIAB Cc1sc2ncn(C[C@H](O)CCc3ccccc3)c(=O)c2c1-c1ccccc1 544645608 PMLVUDNMDOQVIA-LJQANCHMSA-N 390.508 4.427 0 40 GIAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CC2(CCOC2)C1 577708797 DPAMDHZAPNFSGN-UHFFFAOYSA-N 379.485 4.141 0 40 GIAB C[C@H](c1ccncc1)N1CCC(NC(=O)NCc2ccc(C3CCC3)cc2)CC1 580428315 UIQCWAMTDFCDBF-GOSISDBHSA-N 392.547 4.374 0 40 GIAB O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc(C(F)(F)F)c1 1224342 OKBHMTKNVHZSFR-UHFFFAOYSA-N 395.362 4.192 0 40 GIAB COc1ccc([C@H]2NCC[C@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 1293557 ADRGNPCYQFCFPB-ILBGXUMGSA-N 384.479 4.214 0 40 GIAB biogenic CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cc(C)ccc2C)c1 1343594 VPDQSALGNOQZTH-HXUWFJFHSA-N 379.460 4.141 0 40 GIAB Cc1ccc2c(c1)cc(CN(C(=O)C1CCC1)C1CCCCC1)c1nnnn12 1376910 IEIQKHCTRKZJPW-UHFFFAOYSA-N 377.492 4.047 0 40 GIAB CCOC(=O)c1c(C)oc2cc(Br)c(O)c(Br)c12 1440851 YIPWLRSUHWXVLW-UHFFFAOYSA-N 378.016 4.149 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)C1 2285457 QWCLPZIFASDSHG-HNNXBMFYSA-N 392.528 4.305 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1 2423379 CKLQWBPJRNEMAV-QZTJIDSGSA-N 397.866 4.045 0 40 GIAB COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OC(F)F 2645720 SWLBIFRGRMRLGG-UHFFFAOYSA-N 396.478 4.215 0 40 GIAB Cc1cccc2nc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)sc12 2752639 QYVYZYBECPQYTE-UHFFFAOYSA-N 392.374 4.157 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@H](C)CN(C(C)C)C(C)C 2781210 FINJLLXDHQGILN-YPMHNXCESA-N 396.885 4.048 0 40 GIAB COCCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 3230484 SRCORKFAUMLHBU-FQEVSTJZSA-N 399.541 4.211 0 40 GIAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(OC(F)F)cc1 3270003 KHVAUKDFBDASDE-UHFFFAOYSA-N 390.169 4.390 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1cccs1 3372846 BGEHNDFGOIIYOP-UHFFFAOYSA-N 392.436 4.030 0 40 GIAB Cc1cccc(NC(=O)CNC(=O)CSc2cc(Cl)ccc2Cl)c1C 3458843 NKWQTJYYFMOAPH-UHFFFAOYSA-N 397.327 4.457 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)NC2CCCCC2)s1 3470224 ZDADUBCVVQUTFG-UHFFFAOYSA-N 392.550 4.221 0 40 GIAB COc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2-c2ccccc2C(C)C)cc1 3484208 XLNGZIJBJRFSDA-CQSZACIVSA-N 396.516 4.032 0 40 GIAB CCC[C@@H](C)NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3546064 ATJUHVXLGBHEAR-GFCCVEGCSA-N 383.366 4.427 0 40 GIAB CC1=NN(C(=O)c2sc3cc(F)ccc3c2Cl)[C@@](O)(C(F)(F)F)C1 4124157 CTDLBGGNBNZJEW-ZDUSSCGKSA-N 380.750 4.167 0 40 GIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1c[nH]c2ccccc12 4138384 XIWYRNLMPSVQDN-UHFFFAOYSA-N 397.891 4.348 0 40 GIAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCO1 4342000 IWMQNVIYIVGGOW-GOSISDBHSA-N 394.427 4.201 0 40 GIAB C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 4545835 OCVIWFTWHXETLP-LGVFNWMJSA-N 384.435 4.128 0 40 GIAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1F 4597480 MJLAENBREXKYJJ-FQEVSTJZSA-N 378.451 4.333 0 40 GIAB CCCn1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C 5326705 OCQQXUCDNQIZFY-UHFFFAOYSA-N 390.505 4.191 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ncc(Cl)c(Cl)c1Cl 5359246 HWBFZRFLNVYRDS-NGZCFLSTSA-N 393.698 4.282 0 40 GIAB C[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1cccc2ccccc12 5787573 PAIKKGIMXNNCSV-AWEZNQCLSA-N 381.453 4.435 0 40 GIAB COc1ccc(CCNc2nc(-c3cccnc3)nc3ccccc23)cc1OC 5937882 OUZMGVRJPXBGQB-UHFFFAOYSA-N 386.455 4.364 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3cc(Cl)c(OC)cc3s2)c1 6441150 SZKPSBQKTDBTKA-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)c2nc3ccccc3n21 6662321 FKZYQGLPRHICER-OAQYLSRUSA-N 396.450 4.153 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(C)C 7361037 WJTFMYTYAPGRFT-UHFFFAOYSA-N 384.295 4.382 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 8050581 HILNTLMMVZYSCN-BWAMLYQTSA-N 378.516 4.010 0 40 GIAB COc1cc(NC(=O)c2ccco2)c(C(=O)NC2CCCCCC2)cc1OC 8133417 GTDKJIOROMJMGI-UHFFFAOYSA-N 386.448 4.002 0 40 GIAB CCC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccc(CC)cc3)n[nH]2)cc1 8484037 DBJDVKFYHILGIU-UHFFFAOYSA-N 394.500 4.358 0 40 GIAB COP(=O)(OC)c1nc(-c2ccc(Cl)cc2)oc1NCc1cccnc1 8846229 JPIWRYFAKSALQP-UHFFFAOYSA-N 393.767 4.113 0 40 GIAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(C34CC5CC(CC(C5)C3)C4)o2)CC1 8848762 KPDCKYZVWXLGOR-LFPRZYRFSA-N 389.565 4.277 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2c1 9741997 DSWGVZMHTJMPGD-UHFFFAOYSA-N 394.496 4.267 0 40 GIAB O=C(NCc1ccco1)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1 11694432 XPUNWCCHDFQOFF-UHFFFAOYSA-N 391.402 4.113 0 40 GIAB O=C(N[C@@H]1CC2(CCOCC2)Oc2ccccc21)c1nsc(Cl)c1Cl 12086943 BLPZSFBNWKVNCM-LLVKDONJSA-N 399.299 4.253 0 40 GIAB C[C@H](N[C@H](C)c1ccccc1Br)C(=O)Nc1c(F)cccc1F 12624067 GTNMZMCVVZNIAC-MNOVXSKESA-N 383.236 4.405 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)CCN3CCSC3=O)sc2C)cc1 12770513 LGRAMLMQORXIBW-UHFFFAOYSA-N 391.518 4.015 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc(NC(=O)C(C)(C)C)c1 12771099 YYLHEUWYJALQPI-UHFFFAOYSA-N 398.503 4.351 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Sc2ccccc2)c1 12821901 LERKXNBZYPOQQR-UHFFFAOYSA-N 383.494 4.494 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1cccc(C(=O)O)c1 13687969 XHRVNLIVYXOMIE-UHFFFAOYSA-N 375.837 4.016 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2nnc(CSCc3ccccc3)s2)cc1 13944073 KXZFKHDXWZZSMT-UHFFFAOYSA-N 398.513 4.182 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1F 14291502 YFDCNZFYZMBYAB-UHFFFAOYSA-N 378.650 4.184 0 40 GIAB Cc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccccc2)c1 15935838 XJAKBKKJELOXHL-SEJPIABJSA-N 377.488 4.342 0 40 GIAB CC(C)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(F)cc2F)n1 17241710 LXVBGLWBPTZABN-UHFFFAOYSA-N 378.386 4.188 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1C[C@H](C)O[C@H](C)C1 17325171 KGFDWAJORDAPHI-HDICACEKSA-N 375.472 4.097 0 40 GIAB Cn1cc(-c2cc(C(=O)Nc3ccc4c(c3)ncn4C3CCCCC3)on2)cn1 19664684 LOGLYWQFLNUTQZ-UHFFFAOYSA-N 390.447 4.182 0 40 GIAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2C[C@H](C)O[C@@H](C)C2)cc1 19922290 SDQQOTHGDARHHY-KBPBESRZSA-N 388.533 4.235 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1-n1ccnc1C 20051003 VXDSWPBMYOSSBZ-FQEVSTJZSA-N 383.879 4.308 0 40 GIAB CCc1cccc(NC(=O)[C@@H](CC)n2nc(-c3ccc(C)cc3)ccc2=O)c1 20095644 ALJHJJZZJGSJRB-OAQYLSRUSA-N 375.472 4.371 0 40 GIAB O[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 20218808 PAWQPFAQROYTGO-SFHVURJKSA-N 384.829 4.214 0 40 GIAB COc1cccc(-c2nnc3sc(CN4CCc5ccccc5C4)cn23)c1 20605399 PWOXVDQGCUJBLG-UHFFFAOYSA-N 376.485 4.025 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCC(C)CC2)cc1Cl 21659844 ZCOPBYPCBHJRKA-SFHVURJKSA-N 390.911 4.453 0 40 GIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1cccc(Br)c1 22087981 ZXFRXZMTXIDJKB-UHFFFAOYSA-N 382.261 4.376 0 40 GIAB CSCc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c1 22749887 FYKQPTPSOFLYMO-GOSISDBHSA-N 385.920 4.456 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC(c2nnc(C3CC3)s2)CC1 23140969 NEAZOFGAUGYANN-UHFFFAOYSA-N 392.912 4.489 0 40 GIAB O=C(CCN1C(=O)COc2ccccc21)Oc1ccc2oc3ccccc3c2c1 26361562 JIPFIOUEPRBSFG-UHFFFAOYSA-N 387.391 4.307 0 40 GIAB C[C@@H](OC(=O)c1ccc(N2CCCCC2=O)cc1)c1nnc(-c2ccccc2)o1 27823471 FMZVZBPBJLZFJD-OAHLLOKOSA-N 391.427 4.172 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)N(Cc1cccc(F)c1)c1ccccn1 28293738 QWPKHRBSGANACV-MRXNPFEDSA-N 380.419 4.230 0 40 GIAB O=C(Nc1ccc(OC2CCCC2)cc1)c1ccc(CN2CCCC2=O)cc1 29376441 XUBOFLQKJGKZJV-UHFFFAOYSA-N 378.472 4.383 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCc1ccccn1 29517005 DEYAYESLPZZQPC-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB CC(C)(C)c1nc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)cs1 29714430 XXSUYBSIZGILPM-UHFFFAOYSA-N 377.941 4.052 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Oc1ccc(C2CCCCC2)cc1 32491336 ZUVPBUQLZUXFAV-UHFFFAOYSA-N 376.456 4.440 0 40 GIAB CCOc1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c2cccnc12 32593294 ZRZVGGLSONJELL-XYOKQWHBSA-N 378.428 4.303 0 40 GIAB biogenic CCOc1ccccc1NC(=O)CN1CC=C(c2c[nH]c3cc(F)ccc23)CC1 32932784 JRFIFTWMXFZRDQ-UHFFFAOYSA-N 393.462 4.434 0 40 GIAB O=C(O)c1cc(N2C(=O)/C(=C\C=C/c3ccccc3)SC2=S)ccc1O 35648829 QKBAUZPLMRPXIK-WLTDFXCXSA-N 383.450 4.052 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 38772602 RQCCJKZAQOCRKZ-UHFFFAOYSA-N 386.517 4.047 0 40 GIAB CCN(Cc1ccc(Br)s1)C(=O)c1cc(-c2ccco2)on1 40040762 AFVFQFGINUDZJP-UHFFFAOYSA-N 381.251 4.421 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccccc1N1CCN(CC)CC1 40103966 FQNZIGFLQAOWPK-UHFFFAOYSA-N 380.536 4.273 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2cnc3c(cnn3C(C)C)c2)C2CC2)cc1 40120836 UFHFSFCEULMNDH-LJQANCHMSA-N 379.464 4.294 0 40 GIAB CN(C)c1ccc(CNC(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)cn1 40145571 VQWQOTUIRYHFLM-UHFFFAOYSA-N 399.514 4.377 0 40 GIAB Cc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccco3)n2)c1 40488334 OYELVLUDTZARAL-UHFFFAOYSA-N 375.384 4.323 0 40 GIAB CCC(CC)C(=O)Nc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1 41085718 LOLAYUNVHAGOAR-UHFFFAOYSA-N 385.489 4.018 0 40 GIAB CN(C(=O)COc1ccc2cc(Br)ccc2c1)c1nccs1 44504130 YTLOOQZAFKVCFK-UHFFFAOYSA-N 377.263 4.101 0 40 GIAB Cc1ccccc1CN1CCC(NC(=O)NC2CCC(C(F)(F)F)CC2)CC1 45464220 VWEFVNCTBAHOFI-UHFFFAOYSA-N 397.485 4.380 0 40 GIAB CCc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 57906082 DIMZFZIUCHYPMY-FQEVSTJZSA-N 379.529 4.297 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCOc1ccc(F)cc1 60206654 HNDDHJOMFSIHLY-UHFFFAOYSA-N 387.842 4.172 0 40 GIAB COc1ccc(CN2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)c(OC)c1 61997655 DLCHWJKFJGVMJB-UHFFFAOYSA-N 395.455 4.088 0 40 GIAB biogenic COc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)cc1 67259351 JUISTGIBVSYKLY-UHFFFAOYSA-N 389.480 4.141 0 40 GIAB CCn1ccnc1CN1CCC[C@@H](c2cccc(-c3ccc(OC)cc3)n2)C1 72350282 JPDMCXVMHJAWHT-LJQANCHMSA-N 376.504 4.353 0 40 GIAB CCc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1 85409711 SCAJUJUWMGJUDL-SFHVURJKSA-N 385.920 4.334 0 40 GIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95599968 DGABKXLVXPYZII-QVHPXOQOSA-N 392.580 4.478 0 40 GIAB biogenic O=[S@@](Cc1cc(Cl)c2c(c1)OCCO2)Cc1ccc(F)cc1Cl 95948447 BWFKCACTCRHMAU-HSZRJFAPSA-N 375.248 4.353 0 40 GIAB CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)csc1=O)c1ccccc1 95959059 MNYCCAJPUTVYFE-FQEVSTJZSA-N 384.476 4.229 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)NCc1ccccc1Cl 98211299 ZTQSYEMRZJETER-UHFFFAOYSA-N 392.846 4.175 0 40 GIAB COC(=O)/C=C/c1ccc(OC)c(OCc2cccc(Br)c2)c1 216898414 NLEZAAXFEIBARO-VQHVLOKHSA-N 377.234 4.223 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1cccc(N2CCCC2=O)c1 219215177 NGWZBJISMQKLHR-IBGZPJMESA-N 378.472 4.154 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCCN1CCCc2ccccc21 219326609 PEMSSIMAJNBCOK-NRFANRHFSA-N 386.923 4.457 0 40 GIAB COc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)c(OC)c1 219453362 ZHHRWKLIDYKQBM-UHFFFAOYSA-N 390.439 4.236 0 40 GIAB COc1ccccc1-c1cc(C(=O)N2CCS[C@H](c3cccs3)CC2)[nH]n1 219503148 IURAFUXHPWFFBC-IBGZPJMESA-N 399.541 4.467 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220559122 OOYXUDVBIZNEQL-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223092867 JHBUJFWMFUTVNJ-HXUWFJFHSA-N 380.532 4.180 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 223784430 DOWVVKHHXMKVLU-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 224140555 NGTZGBBMKMYUCG-KRWDZBQOSA-N 399.472 4.018 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)C(C)C 224713489 VDYFYSKIUXTMFA-UHFFFAOYSA-N 378.519 4.112 0 40 GIAB COc1ccc(Cl)cc1N(C)S(=O)(=O)c1cc(Cl)ccc1Cl 224934111 DWPVBOJDVYPCOK-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2cc(Cl)cc(Cl)c2)cc1Cl 224955401 OUSJQSONLXMBNO-UHFFFAOYSA-N 380.680 4.481 0 40 GIAB Cc1ccnc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)c1 225227583 WGUDWKSKIOPGFN-UHFFFAOYSA-N 385.924 4.380 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225271134 SNUCUURQLLLPAH-QFIPXVFZSA-N 398.522 4.400 0 40 GIAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1)NC1CC1 226004107 RKUCIUHWUCETFM-UHFFFAOYSA-N 383.521 4.098 0 40 GIAB COc1cc(Br)c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)nc2c1 226343488 KWUZMTNFHSTGAC-UHFFFAOYSA-N 393.237 4.027 0 40 GIAB Cc1cnc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)cn1 257241738 HZKWEBBTFLETBY-IBGZPJMESA-N 396.878 4.385 0 40 GIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)N3CCCC3)CCOCC2)cc1 257301706 RZNFUMDFFDAOHB-UHFFFAOYSA-N 397.490 4.463 0 40 GIAB Cc1c(Br)ccc(NC(=S)NC(=O)c2ccccc2F)c1C 408596735 VHAZUKCSKXUXQA-UHFFFAOYSA-N 381.270 4.332 0 40 GIAB Cc1ncc2c(n1)CCN(C(=O)C1(c3cccc(C(F)(F)F)c3)CCCC1)C2 516489504 OUWQXXVKBOJQEL-UHFFFAOYSA-N 389.421 4.201 0 40 GIAB O=S(=O)(Cc1ccccc1)Nc1ccc(-c2nc3cccnc3s2)cc1 585151827 SJTTYQAIJZEPQK-UHFFFAOYSA-N 381.482 4.300 0 40 GIAB C[C@](O)(CNC(=O)C1c2ccccc2Oc2ccccc21)Cc1ccsc1 618255614 UIQYNPZNBIDPHG-JOCHJYFZSA-N 379.481 4.096 0 40 GIAB Cc1cc(C2(NC(=O)Nc3ccccc3-c3csc(C)n3)CCOCC2)on1 626547869 CPNVNZIZMDMUDV-UHFFFAOYSA-N 398.488 4.242 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NC1(CO)CCC1 678094733 ZFQRWDKZJFNAHO-UHFFFAOYSA-N 384.426 4.077 0 40 GIAB O=C(Nc1ccc(SC(F)(F)F)cc1)c1cccc(Cn2ccnn2)c1 1264625822 KWHBTUFGJVZMOK-UHFFFAOYSA-N 378.379 4.191 0 40 GIAB C[C@]1(C(=O)N2CCc3sc(COCc4cccnc4)cc3C2)CC=CCC1 1614938320 ZJWCHIZFMLEQCN-QFIPXVFZSA-N 382.529 4.491 0 40 GIAB Cc1ccc(CN2C(=O)CC[C@]23CCCN(Cc2cnc(C)s2)CC3)cc1 1614939814 ZWDUSOXOFGYYNC-QFIPXVFZSA-N 383.561 4.307 0 40 GIAB CCc1ccc(CN2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)CO3)cc1 1615124101 UXHZNRTVMQJXIN-XMMPIXPASA-N 378.516 4.037 0 40 GIAB COc1ccc(O)c([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)c1 2037849759 FXMBCSDVBNEPPY-KOECYIFESA-N 387.520 4.055 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1 1010553 INJNPBHARAJIKR-XNTDXEJSSA-N 386.407 4.289 0 40 GIAB biogenic CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(I)cc1)CC2=O 1462940 WFNHRHRZROAYQH-IAGOWNOFSA-N 397.256 4.015 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccccc1 2079172 BZAZDZXNADAWHA-OAQYLSRUSA-N 395.499 4.165 0 40 GIAB COc1cccc(-c2noc(CCC(=O)Nc3ccccc3C(F)(F)F)n2)c1 2435148 ZPRYEQOJYOUKNQ-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)C1CCCCC1 2485332 YLDPNCZJFDCMGN-UHFFFAOYSA-N 375.472 4.005 0 40 GIAB CC(C)(C)n1nc2c(c1NC(=O)c1ccc(-c3ccccc3)cc1)C[S@@](=O)C2 2725078 MAEMQTMUQPUDFK-NDEPHWFRSA-N 393.512 4.320 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc2ncsc2c1 2726206 ILKBRELFEBLRJJ-JTQLQIEISA-N 390.848 4.142 0 40 GIAB CCN(CC)C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3266620 XXGZFCSBWXPEAQ-UHFFFAOYSA-N 392.594 4.396 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N(C)Cc2ccccc2)s1 3465547 DFHLLODOPLPOIK-UHFFFAOYSA-N 384.530 4.341 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC 4063566 NBHZLWPZRRNUGQ-UCFCWBNQSA-N 395.499 4.212 0 40 GIAB biogenic Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1C(F)(F)F 4252091 LFKBEPAQBKLMFI-UHFFFAOYSA-N 392.406 4.014 0 40 GIAB NC(=O)c1ccsc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 4275742 SHPOOBVLYXWDQJ-UHFFFAOYSA-N 379.466 4.376 0 40 GIAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc2ccccc2c1 4377296 PPDWYEQLJZBNQO-UHFFFAOYSA-N 390.420 4.095 0 40 GIAB COc1ccc(NC(=O)Nc2cc(-c3cn4cccnc4n3)ccc2OC)cc1 4649863 WZJGNHBOKZQRGC-UHFFFAOYSA-N 389.415 4.058 0 40 GIAB COc1ccc(NC(=O)CCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4715625 TUQPKYUWLLCUAF-LRYXAPPNSA-N 384.520 4.135 0 40 GIAB COc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1ccc(F)cc1 5019702 CSBFXKNAYGKCJI-KRWDZBQOSA-N 379.859 4.335 0 40 GIAB Cn1ccnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 5184921 WANTZKMRIGJANQ-KRWDZBQOSA-N 381.526 4.392 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc(F)cc2)c1 5259071 PUHBOKHMXIMORY-UHFFFAOYSA-N 391.377 4.225 0 40 GIAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3cccc(C)c3)o2)cc1 5294340 UGVTWYSXOGWAKF-CQSZACIVSA-N 384.457 4.329 0 40 GIAB CCCCN(CCCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 5446879 UUNSODRZNYKZSF-UHFFFAOYSA-N 399.512 4.106 0 40 GIAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 6178587 GMTFWQFYGCDILH-UHFFFAOYSA-N 394.500 4.431 0 40 GIAB O=c1[nH]c(CSc2nnc(Nc3ccccc3F)s2)nc2ccsc12 6566925 JYUDYCQXVFIHJA-UHFFFAOYSA-N 391.478 4.011 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 6569597 SKBRFVMSKJOJSL-UHFFFAOYSA-N 388.895 4.318 0 40 GIAB Cc1ccc(NC(=O)COc2ncnc3ccc(Br)cc23)cc1C 6785480 GRTLXWLTEILHHP-UHFFFAOYSA-N 386.249 4.027 0 40 GIAB CSc1nc(-c2cccc(Cl)c2)nc2c1Cc1c(CO)cnc(C)c1O2 6858371 SSKNENYKGZILRF-UHFFFAOYSA-N 385.876 4.411 0 40 GIAB Cc1nc(SCC(=O)Nc2ccccc2OC(F)F)n(CC(C)C)c1C 8478870 SYNHGGWLDKDUCL-UHFFFAOYSA-N 383.464 4.488 0 40 GIAB O=C(c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1)N1CCCC1 9101432 FEOZURHDFCFNBT-UHFFFAOYSA-N 397.425 4.025 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)SC2=Nc3ccccc3[C@H]3CC=NN23)cc1 9995171 BRHFNIHBYWHTSM-IFXJQAMLSA-N 392.484 4.383 0 40 GIAB O=C(Cc1cccs1)N(C[C@@H]1CCCO1)c1nc2c(F)cc(F)cc2s1 10060809 UDUSDJLPLCCHJB-LBPRGKRZSA-N 394.468 4.391 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)NCc2ccccc2OC(F)(F)F)cc1 10996051 YJKLYFDEEXKAQN-UHFFFAOYSA-N 395.377 4.263 0 40 GIAB COc1ccc2cc(CNC(=O)[C@@H](C)Oc3ccc(C(C)=O)cc3)ccc2c1 11122925 BIPKWWMROYFXCY-MRXNPFEDSA-N 377.440 4.135 0 40 GIAB COc1ccc(C2(NC(=O)c3cccc(N4CCCC4=O)c3)CCCCC2)cc1 12197838 JVOMGECODWLNPJ-UHFFFAOYSA-N 392.499 4.411 0 40 GIAB Cc1cc(O)n2nc([C@H]3CCN(Cc4cccc(Cl)c4Cl)C3)cc2n1 12255166 DAKBVTGHGJCLDK-LBPRGKRZSA-N 377.275 4.040 0 40 GIAB O[C@@H](CN1CCC(O)(c2ccccc2F)CC1)c1ccc(Cl)c(Cl)c1 12292330 IBIKAIXVESKYGX-SFHVURJKSA-N 384.278 4.150 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN1c1ncnc2ccccc12)c1cc2ccccc2o1 12794310 AISCQIGIXOPOCZ-DNVCBOLYSA-N 386.455 4.222 0 40 GIAB CN(CCC(=O)Nc1ccccc1F)CC(=O)Nc1c(Cl)cccc1Cl 12889328 NLRSEEHHVLOCSA-UHFFFAOYSA-N 398.265 4.032 0 40 GIAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(=O)[nH]c1 16050293 HEUJYYKFEMNBTC-UHFFFAOYSA-N 390.468 4.111 0 40 GIAB CC1CCN(CCCNC(=O)CCCSc2nc3ccccc3s2)CC1 17813135 WUTDODYBTMRIBU-UHFFFAOYSA-N 391.606 4.407 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1C(=O)c1ncc[nH]1 18192884 PILAKLQZDNZGJZ-UHFFFAOYSA-N 397.434 4.472 0 40 GIAB Cc1ccc([C@@]2(O)CC[C@@H]3CN(Cc4c(C)n(C)c5ccc(C)cc45)C[C@@H]32)nc1 19220354 NTWIQRAHOAGHNT-RZTXVSJASA-N 389.543 4.228 0 40 GIAB CCOc1ccccc1NC(=O)c1cc(C2CCN(C3CCCC3)CC2)no1 19520224 WJOIAORIJPNVAN-UHFFFAOYSA-N 383.492 4.448 0 40 GIAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1 19561071 IENJTVZHOOAAQZ-UHFFFAOYSA-N 397.475 4.336 0 40 GIAB COc1ccc2nc(Nc3nc(=O)cc(-c4ccccc4Cl)[nH]3)nc(C)c2c1 20633990 LEKTXZSLCQSCSB-UHFFFAOYSA-N 393.834 4.094 0 40 GIAB O[C@@H](CN1CCN(C2CCCCC2)CC1)Cn1c2ccccc2c2ccccc21 20789883 WKPISNNUENYDRL-NRFANRHFSA-N 391.559 4.106 0 40 GIAB CN(Cn1nc(-c2cccs2)oc1=O)C(c1ccccc1)c1ccccc1 23610489 RBFBLKXLJGZUNQ-UHFFFAOYSA-N 377.469 4.244 0 40 GIAB COc1ccc(-c2nc(COC(=O)c3ccc(N(C)C)cc3)cs2)c(OC)c1 24746663 UDBQADSDIYPNIZ-UHFFFAOYSA-N 398.484 4.250 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c(F)c1 24927704 QHKZBUMLSYTIEX-UHFFFAOYSA-N 394.450 4.462 0 40 GIAB O=C(Nc1cccc(OC2CCCC2)c1)[C@H]1CC(=O)N(c2ccccc2F)C1 29070500 WDXDCYPYZPDGSC-HNNXBMFYSA-N 382.435 4.139 0 40 GIAB CCc1ccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)cc1 31903413 UMTYFOKZZZHNKA-UHFFFAOYSA-N 393.531 4.290 0 40 GIAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccc(C(C)C)cc2)nn1 32105834 BLUZZIFWMLIIOR-INIZCTEOSA-N 377.448 4.226 0 40 GIAB CCc1ccc(OCC(=O)Nc2cc([C@@H](C)CC)ccc2O)c(-n2cnnc2)c1 32646872 NZYAWJHYPBQKDZ-HNNXBMFYSA-N 394.475 4.066 0 40 GIAB COc1cc(/C=C/C(=O)N(C)Cc2ccccc2Br)cc(OC)c1 32768219 FEXDZHLOFWMZHI-CMDGGOBGSA-N 390.277 4.138 0 40 GIAB Cc1nccc(-c2cccc(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)c2)n1 33125186 AZAJIFXGQCEUPG-INIZCTEOSA-N 379.847 4.295 0 40 GIAB O=C(CCOc1cccc(Cl)c1)Nc1cccc(OC[C@@H]2CCCO2)c1 33167170 MULKYVDZMCAFOL-IBGZPJMESA-N 375.852 4.305 0 40 GIAB COc1ccc(CCNCC(=O)N2c3ccccc3CCc3ccccc32)cc1 35311532 CROVXVJRORKIPL-UHFFFAOYSA-N 386.495 4.291 0 40 GIAB C=C(CC/C=C(\C)COC(=O)C(C)C)[C@@H]1CC=C(COC(=O)C(C)C)[C@@H](O)C1 36374716 PVEJIBZYSNBFSO-PGVHLDTESA-N 392.536 4.365 0 40 GIAB biogenic,in-vitro C[C@@H](NC(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2 40033532 SQARJEOAUCXVCX-CQSZACIVSA-N 396.418 4.062 0 40 GIAB Cc1c(NC(=O)N[C@@H](C)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 40094939 YBPXTKPFZGOOGP-ZDUSSCGKSA-N 384.867 4.021 0 40 GIAB CCc1ccc2oc(C(=O)NC[C@@H](C)Oc3ccc(Cl)cc3)cc(=O)c2c1 41155641 LUGMXEQXGLXRQX-CYBMUJFWSA-N 385.847 4.206 0 40 GIAB CC(C)[C@@H](NC(=O)N1CCC[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 43882897 IHDXKXTTXCSXLG-WIYYLYMNSA-N 381.476 4.097 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(CN2CCCC2)cc1 44872975 OILQDRVPNWROMF-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CCOC(=O)c1cc(NC(=O)c2ccc(Cn3ccnc3)cc2)ccc1Cl 44939700 YFXXSMFLZOMQNI-UHFFFAOYSA-N 383.835 4.014 0 40 GIAB COC(=O)c1cccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 45734215 NABDLGXZAXRAOW-UHFFFAOYSA-N 377.322 4.154 0 40 GIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCC[C@@H]3c3ccsc3)c2)n1 48286857 VJGWSLHSHJUTSB-GOSISDBHSA-N 394.500 4.430 0 40 GIAB CCc1ccc([C@H](NC(=O)C(=O)Nc2cccc3cccnc23)C(C)C)cc1 49200173 PQLMDVNLANFQIT-HXUWFJFHSA-N 375.472 4.249 0 40 GIAB Cc1noc(C(F)(F)F)c1C(=O)Nc1ccc(CN2CCC[C@@H](C)C2)cc1 72307024 COASFCGNTUPJEE-GFCCVEGCSA-N 381.398 4.486 0 40 GIAB Cc1nc2ccccc2n(CCCNc2ncc(C(F)(F)F)cc2Cl)c1=O 95467578 CMZXCZMPLQDWMR-UHFFFAOYSA-N 396.800 4.274 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1)c1cccc(F)c1 100426042 MVAHLMJYHPGQAL-WOJBJXKFSA-N 381.451 4.173 0 40 GIAB Cc1ccccc1[C@H]1CCN(C(=O)c2cc3ccccc3oc2=O)CCS1 219280677 GGYGIUKNPKYGGT-HXUWFJFHSA-N 379.481 4.422 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(C)cc2)CC1 219858086 WHFXUDDSAJVFTP-UHFFFAOYSA-N 393.531 4.380 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 222730241 DGHINLXSRZLKPQ-CQSZACIVSA-N 393.314 4.008 0 40 GIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 223551858 IGCOEVGILABFCW-NRFANRHFSA-N 394.559 4.222 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 223757428 DMRDRQLXUBBTKF-IBGZPJMESA-N 378.516 4.014 0 40 GIAB Cc1cc(NC(=S)N[C@@H]2CCCc3ccccc32)ccc1N1CCCC1=O 225462141 NQLILNZWHSAPAH-LJQANCHMSA-N 379.529 4.486 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCC[C@@H](C)C1 225663542 BYRUINFSXVJVRO-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CCOC(=O)c1cc(NC(=O)C(Cl)(Cl)Cl)ccc1OCC(C)C 225783788 ZBZBZYQLVHXQNH-UHFFFAOYSA-N 382.671 4.207 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3C[C@@H](C)C[C@H](C)C3)n2)o1 225916799 LFSPZPHKFYQWFE-RYUDHWBXSA-N 393.944 4.000 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@H](Cc3ncccn3)C2)cc1 257221769 DQKZWLBNWBMEOT-LJQANCHMSA-N 387.483 4.297 0 40 GIAB Cc1noc(C)c1-c1ccc2ccn(CC(=O)NCc3cccc(Cl)c3)c2n1 257336277 YNSWHZGUYOHMDJ-UHFFFAOYSA-N 394.862 4.278 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N(C)Cc2nnc(-c3ccccc3)o2)ccc1Cl 408714087 IEENRSGZAYINHM-CQSZACIVSA-N 385.851 4.124 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CC[C@H](Oc3ccncc3Cl)C2)cc1 575610325 JKPDZMKFTCZWIL-INIZCTEOSA-N 390.936 4.458 0 40 GIAB COc1cccc(-c2ccc(C(=O)NCc3nccnc3-c3ccoc3)cc2)c1 575621520 YMKCMCAVEIIOSE-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB Cn1cc(CN[C@H]2CCc3[nH]c4ccc(Cl)cc4c3C2)c(-c2cccnc2)n1 647228830 WYCHLDPXSJPDGJ-KRWDZBQOSA-N 391.906 4.264 0 40 GIAB Cn1ncc(C2CC2)c1C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 665842479 MDMJFQVSOTXDQK-IBGZPJMESA-N 384.483 4.341 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1c(F)cccc1Cl 1068413 ODXVNZSQLYDHMF-KRWDZBQOSA-N 388.826 4.150 0 40 GIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCOCC1 1177624 QNRYXPJWXNZYIQ-DHZHZOJOSA-N 393.874 4.065 0 40 GIAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccccc5)nnc4c23)C1 2292566 CTVQVFVRSLGQTH-LBPRGKRZSA-N 394.525 4.439 0 40 GIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Cl)N2C(=O)CCSC2=N1 2503500 UVTJGCCBXCWBGK-QGZVFWFLSA-N 392.908 4.189 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1 3217079 YLANYLCHPWVROD-UHFFFAOYSA-N 376.250 4.368 0 40 GIAB O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1C(=O)c1ccccc1 3224191 OZTHTXVLMLRUEX-OUKQBFOZSA-N 391.448 4.174 0 40 GIAB C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 3409072 LSNWDZXRSJHCDO-INIZCTEOSA-N 398.478 4.274 0 40 GIAB CC(C)c1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 3416957 UTUASHKNRICHSN-FPOVZHCZSA-N 397.515 4.158 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)NC1CCCCCC1 3429988 OJQARMOWJCHPRX-UHFFFAOYSA-N 376.551 4.081 0 40 GIAB Cc1cccc2sc(N(CCCN(C)C)C(=O)CCOc3ccccc3)nc12 4359704 JIIFSZGEFVRALO-UHFFFAOYSA-N 397.544 4.359 0 40 GIAB Cc1cccc(-n2ncc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)c1C 4479224 SEOSKXDUUZBVRC-UHFFFAOYSA-N 398.388 4.266 0 40 GIAB COC(=O)c1cc(NCc2c(Cl)cccc2Cl)ccc1N1CCOCC1 4705452 KEGABWHZILZVQJ-UHFFFAOYSA-N 395.286 4.229 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2cccs2)cc1OC 5256508 MRAIOKCWXOFINM-LJQANCHMSA-N 383.473 4.204 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3nc4c(C)cccc4s3)c2=O)c1 5269778 NJUXVFSNUDOMQU-UHFFFAOYSA-N 389.480 4.375 0 40 GIAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)n1C 5332847 GDDVJICARROPMD-UHFFFAOYSA-N 384.480 4.349 0 40 GIAB COc1ccc(-c2nonc2NC(=O)c2oc3ccccc3c2C)cc1OC 5487319 LTIJZIMOROXSTE-UHFFFAOYSA-N 379.372 4.061 0 40 GIAB C[C@H](Sc1nnc(Nc2ccccc2)s1)c1nc2ccccc2c(=O)[nH]1 6465852 HNDVWLGHQKIWGO-NSHDSACASA-N 381.486 4.372 0 40 GIAB Cc1ccc(OC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 6479632 JWIQULDNLCSMFP-UHFFFAOYSA-N 380.465 4.497 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 6616652 UNROMHYGVPFQIL-UHFFFAOYSA-N 376.460 4.323 0 40 GIAB COc1ccccc1OCCSc1nnc(-c2cc3ccccc3o2)n1C 7341908 VKFKACJFSYRFOF-UHFFFAOYSA-N 381.457 4.408 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C)c2C)CC1 7495767 QUODIUNLMZPTER-OAQYLSRUSA-N 386.923 4.463 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2csc(CC(=O)Nc3cccc(C)c3)n2)c1C 7845517 YIPUTQPARQPIPY-UHFFFAOYSA-N 383.473 4.031 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1C 7882414 LETBVSIDDQNIDE-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccccc1CN1CCCC1 8039905 KBZOEAVLCPIMHV-UHFFFAOYSA-N 392.528 4.039 0 40 GIAB CC(C)Cn1nc(C(=O)N2CCC[C@@H]2c2cccs2)c2ccccc2c1=O 8229894 HMCJOZNTJAJNRK-QGZVFWFLSA-N 381.501 4.091 0 40 GIAB CCCc1nnc(SCCCOc2ccc(C=O)cc2OCC)n1CC 8731764 PHYDAKKZPNNCBF-UHFFFAOYSA-N 377.510 4.023 0 40 GIAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10325071 VSQZQMCGGFASER-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB Cc1cc(CNC(=O)COc2ccccc2C2SCCS2)ccc1F 10552044 PMYZRDDTNMZOMR-UHFFFAOYSA-N 377.506 4.308 0 40 GIAB C[C@@H](Sc1nncn1C1CC1)C(=O)N(Cc1ccccc1)Cc1ccccc1 10648761 NOJBVCPXZHEEKS-QGZVFWFLSA-N 392.528 4.323 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)cc1Cl 11427158 RNUHELAYWMUCIQ-UHFFFAOYSA-N 375.837 4.131 0 40 GIAB Cc1nc2oc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1CCCC2 12324254 TXWHYSLFNXYRBS-UHFFFAOYSA-N 379.847 4.427 0 40 GIAB Cc1nnc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)s1 12554294 MPNDKNCVYCCBNU-UHFFFAOYSA-N 380.351 4.305 0 40 GIAB COc1ccc2cc(/C=C/C(=O)N3CCN(C)C[C@@H]3c3ccccc3)ccc2c1 12740900 HWRPXISUJGPOPH-GPOLZQFCSA-N 386.495 4.377 0 40 GIAB COc1ccc(OC)c(/C=C/C(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c1 12763524 VLQGFEJRKFLZNE-BESKYLIDSA-N 397.471 4.098 0 40 GIAB C[C@H]1Oc2ccc(NC(=O)c3cccnc3Sc3ccccc3)cc2NC1=O 12903687 RDSMBIOBXZNFON-CYBMUJFWSA-N 391.452 4.205 0 40 GIAB O=C(Cc1nc(CSc2ncccc2Cl)cs1)NCc1ccccc1 12936845 JTEYSMXCCNBPLM-UHFFFAOYSA-N 389.933 4.343 0 40 GIAB Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c(Cl)cccc12 12973142 SJSDFYMMVNPQPE-UHFFFAOYSA-N 395.846 4.445 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@@H]4CC=CCC4)C3)cc2n1 13225514 YGCSCBLIDJCXOY-CABCVRRESA-N 392.425 4.119 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14007095 AJLJOLRUOYYEIU-AWEZNQCLSA-N 398.846 4.269 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(I)cc1 14022408 WKFHLGDFBORILP-MRXNPFEDSA-N 395.240 4.396 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)c1 14126257 UXBHZFLPMNVNRQ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COc1ccccc1NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 14166890 XCJKYAQZQOZOBF-UHFFFAOYSA-N 394.431 4.396 0 40 GIAB Cc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccs1)C3 14607731 YDWLNAMUSSRKIT-CYBMUJFWSA-N 378.432 4.213 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1cccc(C)c1 19234431 AZVXHCWHBVWENF-FQEVSTJZSA-N 375.472 4.056 0 40 GIAB Cc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccsc1)CN2C(=O)C1CC1 19237250 XLFYOZINLGYXOK-FKBYEOEOSA-N 380.557 4.283 0 40 GIAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)c2c(C)noc2C)n1 19239734 ZHPAICIFRNQWST-LJQANCHMSA-N 391.475 4.128 0 40 GIAB O=C(Cc1cccc(F)c1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21 19293741 DOSJVDWSTJENRW-XJUOHMSHSA-N 384.470 4.034 0 40 GIAB COc1cccc(-c2cc(C(=O)N3CCC(Oc4cccc(C)c4)CC3)on2)c1 19666820 UMQXPNXRYTVFSK-UHFFFAOYSA-N 392.455 4.342 0 40 GIAB Cc1sc(NC(=O)C2CCCCC2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796584 SENMXZKXUZEHAZ-LLVKDONJSA-N 385.489 4.357 0 40 GIAB Cc1ccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc1 19863750 WRDFFLQNRFLMGF-UHFFFAOYSA-N 396.874 4.248 0 40 GIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccccc1Cl 20144577 WOSVZERQTHVUCC-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB CCN(CCCNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1ccccc1 21939456 WPLCXSSRDLBVBD-UHFFFAOYSA-N 381.520 4.125 0 40 GIAB COc1cc(C)ccc1OS(=O)(=O)c1ccc(Br)cc1Cl 22455367 XBDBOLGZRUGQOS-UHFFFAOYSA-N 391.670 4.187 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)CCNC(=O)c2cccs2)cc1 24393152 OVWQRGQISUGUHU-SFHVURJKSA-N 386.517 4.021 0 40 GIAB CN(Cc1ccsc1)C(=O)CN1CCc2sccc2[C@H]1c1ccccc1 24945687 MCNGAOAEBRRTCE-OAQYLSRUSA-N 382.554 4.416 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)c(C)c1Br 27970142 GFQAVQSQEJUSKL-ZDUSSCGKSA-N 390.325 4.325 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2ccccc2o1 28289951 UQIQZOMHRVWOPM-KRWDZBQOSA-N 396.512 4.202 0 40 GIAB O=C(NCC(F)(F)F)c1ccc(CN(Cc2ccccc2F)C2CC2)cc1 29696980 GHMDBLXIDORRQA-UHFFFAOYSA-N 380.385 4.282 0 40 GIAB O=S(=O)(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32552310 YMPUFNOKXRTKCD-ZENHMJIWSA-N 381.522 4.324 0 40 GIAB O=C1CCSc2ccc(C(=O)OCc3coc(-c4ccccc4)n3)cc2N1 32947162 MTNZGBKMCRDVFY-UHFFFAOYSA-N 380.425 4.133 0 40 GIAB CN(Cc1ccccc1NC(=O)Cc1ccc2c(c1)OCCO2)C1CCCCC1 36664653 VLYVMDHDOSRCHY-UHFFFAOYSA-N 394.515 4.404 0 40 GIAB O=C1C[C@H](c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F 38671116 QTEPKXGPOTXBMH-LBPRGKRZSA-N 389.789 4.184 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)cc2)CC1 40060386 MEPGVTYHISLYPM-QFIPXVFZSA-N 398.934 4.192 0 40 GIAB O=C(NCc1cccc(CN2CCCC2=O)c1)c1ccc(Cl)cc1Cl 40089474 SYFSMLLPECDYDH-UHFFFAOYSA-N 377.271 4.046 0 40 GIAB O=S(=O)(Nc1cccc(-c2cnco2)c1)c1cccc(OC(F)(F)F)c1 40152645 LVKBSTGPFPWVRN-UHFFFAOYSA-N 384.335 4.041 0 40 GIAB C[C@@H]1CCN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c2ccccc2S1 40158934 GRXMJNAQVHLEOW-BZNIZROVSA-N 388.316 4.031 0 40 GIAB Cc1cnc(NC(=O)CC2(Cn3cnc4ccccc4c3=O)CCCCC2)s1 40284714 YMSDDUSVWLHYJR-UHFFFAOYSA-N 396.516 4.141 0 40 GIAB Cc1ccc(C)c(OCCCOc2ccccc2/C=C2/SC(=N)NC2=O)c1 41077996 IQPLNQCXFQGZED-CPNJWEJPSA-N 382.485 4.290 0 40 GIAB CCCCc1nc(-n2cccc2)sc1C(=O)Nc1cccc(NC(C)=O)c1 49546643 AOAVIULCFYSLTB-UHFFFAOYSA-N 382.489 4.487 0 40 GIAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccncc1 58009975 UHPYRQGTFQBPPR-FNORWQNLSA-N 392.330 4.382 0 40 GIAB CC(C)(NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 58159800 BHODUJKXKUKSBW-UHFFFAOYSA-N 396.270 4.195 0 40 GIAB Cc1nc(N2CCCCC2)ccc1C(=O)CCCCNC(=O)OC(C)(C)C 72219320 OQGQLXCHUOJGIR-UHFFFAOYSA-N 375.513 4.258 0 40 GIAB COc1cccc(-c2c[nH]nc2[C@H]2CCCN2C(=O)CCOc2ccccc2)c1 72380402 RGHCKYGSOJWSIT-OAQYLSRUSA-N 391.471 4.218 0 40 GIAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)Cc2ccsc2)C1 72396222 LSDFBCGHNIGBHD-LJQANCHMSA-N 379.529 4.365 0 40 GIAB CCc1cc(=O)n2nc(N3CCc4c(Cl)cc(Cl)cc4[C@H]3C)sc2n1 79096272 HZOBCMLDYROYNM-SECBINFHSA-N 395.315 4.144 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2cc(F)ccc2Cl)cc(Cl)c1Cl 84344427 ULPRGKMVZSCMHB-UHFFFAOYSA-N 398.626 4.285 0 40 GIAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCCN(CC(F)(F)F)CC1 84419530 MBZBPMJRTDSULU-UHFFFAOYSA-N 386.414 4.264 0 40 GIAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc2c(s1)CCCCCC2 95948626 OISYHOGYTZHLGD-WMLDXEAASA-N 382.529 4.415 0 40 GIAB CCc1nc(C)ncc1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)c(C)s1 95960222 MPBAOHCSOFSFEA-UHFFFAOYSA-N 398.488 4.049 0 40 GIAB Cc1ccc([C@H](C)NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1C 95966262 NJAPJZRLTBPDKI-ICSRJNTNSA-N 386.561 4.223 0 40 GIAB Oc1cncc(/C=C/c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)c1 96006885 OOHAIRCZBLQAKX-LREOWRDNSA-N 376.347 4.334 0 40 GIAB Cc1nc(-c2noc3ccc(C(=O)NCc4ccc(F)c(F)c4)cc23)cs1 96037847 XWBCSGQXXSRNKV-UHFFFAOYSA-N 385.395 4.468 0 40 GIAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C(C)(C)C)CC2)n1 100738942 OADSIVLWQIEPNE-MAEOIBBWSA-N 395.551 4.041 0 40 GIAB CCOC(=O)C(=CNc1nc(-c2ccc3ccccc3c2)cs1)C(=O)OCC 100924879 BJZGBLSCAUCXPW-UHFFFAOYSA-N 396.468 4.385 0 40 GIAB CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 107588321 VOEXWYFVAAYWHE-AWEZNQCLSA-N 394.924 4.286 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c(C)c1 113962332 FLMLAFNPJMNDAY-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB CCc1ccc(NC(=O)[C@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 220562526 QHLJRGAVXWKHLW-FQEVSTJZSA-N 388.533 4.049 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(C(=O)OC)ccc1C 223702297 MDYXQTNORUKVJZ-OAQYLSRUSA-N 381.472 4.457 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2cccc(Oc3ccccc3)c2)cc1 223729048 UPJMIBAZKOYIQM-UHFFFAOYSA-N 383.469 4.308 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCOc3ccccc3C(C)C)ccc2c1 223834194 JQJPTUOXVKCCOQ-UHFFFAOYSA-N 399.512 4.329 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224137164 VZGLBLDRFKVJPO-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(OC)cc1 224460829 AIZLIZDUJAGPLE-QFIPXVFZSA-N 379.456 4.201 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1 225361776 SCMBOCLZLCMDNE-GOSISDBHSA-N 389.517 4.201 0 40 GIAB CCOc1ccc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225432262 AQSBUWAISXDWJA-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225599272 NFVGXJNUHOSZDL-KRWDZBQOSA-N 383.473 4.318 0 40 GIAB COc1cc(C)c(C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(C)C 225666221 OWQLUTZGGUPMEV-UHFFFAOYSA-N 387.476 4.083 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)ccc21 225725595 SFOLDLZATZZTAP-UHFFFAOYSA-N 390.530 4.199 0 40 GIAB CCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c2cccnc12 225872225 IUZBTBBYZVSNQA-UHFFFAOYSA-N 376.456 4.320 0 40 GIAB Cc1nc2cc(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)ccc2n1C 225892665 ZTUFQXDCRKSOTN-NSHDSACASA-N 384.277 4.236 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1 226355225 JGXRBEBDXRVPDI-UHFFFAOYSA-N 394.452 4.334 0 40 GIAB Cc1c(Br)cccc1NC(=O)c1cccnc1O[C@@H]1CCSC1 252549645 RMOJNEDFXWZCLD-GFCCVEGCSA-N 393.306 4.289 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cccc(C)n2)o1 257227839 FREMOGHIAUXKDL-FQEVSTJZSA-N 391.471 4.345 0 40 GIAB CC1(C)CC2(CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)CC2)CO1 257251013 JPAODABYJRUKQN-UHFFFAOYSA-N 393.940 4.169 0 40 GIAB CC(C)c1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4Cl)CC[C@H]3C2)n(C)n1 257320854 VYWJYAJRKDYXSB-KHYOSLBOSA-N 387.911 4.127 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)ccc3O)N(C)C2=S)cc1 409040905 VBMYFHUXXFZCMY-WJDWOHSUSA-N 388.876 4.049 0 40 GIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1 409172533 KEYORRBHAUWORH-LDADJPATSA-N 396.468 4.069 0 40 GIAB COC(=O)c1cccc2c1N[C@@H](c1cccc(OC)c1OC)[C@H]1CCCO[C@@H]21 409189381 KJXBXHYDCMUESF-DJKXOVBDSA-N 383.444 4.125 0 40 GIAB Cc1onc(-c2cccnc2)c1C(=O)NCCOc1ccc(C(C)(C)C)cc1 506028054 WRLWZWGZVNWKJA-UHFFFAOYSA-N 379.460 4.151 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC[C@H]1C1CC1 590720271 JQWVBVDJLQDKRA-INIZCTEOSA-N 382.464 4.150 0 40 GIAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)COc2ccccc2)N1c1ccc(F)cc1 1615159777 PKRMHVKCXZBIGQ-SFTDATJTSA-N 382.479 4.253 0 40 GIAB CN(c1ccccc1)[C@H]1COC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C1 1848357664 DDWDDJHDUXZQCQ-HXUWFJFHSA-N 389.499 4.068 0 40 GIAB Cc1nc(C)c(CN2CC[C@H](COc3ccc4nc(C(C)(C)C)cn4n3)C2)s1 2087044528 CVLJFWLMLHLHCC-INIZCTEOSA-N 399.564 4.001 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C)c2C)cc1OCC 958904 FYSHRKARHQLEFX-ACCUITESSA-N 397.471 4.296 0 40 GIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)C2CC2)cc1 1341597 BHDPDLXCVMKBPY-OAQYLSRUSA-N 380.488 4.383 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)NC1CCCCC1 1377975 YHMKWKOAPQUDCA-PMACEKPBSA-N 383.536 4.153 0 40 GIAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(C)c(C)c1Cl 2801961 DSXVYBDJQDOXAM-UHFFFAOYSA-N 389.864 4.149 0 40 GIAB C[C@@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1cccc(Cl)c1Cl 3294823 ZAGUYZKURGGGMR-MRVPVSSYSA-N 387.650 4.413 0 40 GIAB COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3)cs2)cc1 3426867 RSYWTUJJKDCMRG-UHFFFAOYSA-N 384.526 4.270 0 40 GIAB COc1ccc(C(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)cc1 4170925 UDZJSPSPPQTVPA-UHFFFAOYSA-N 381.453 4.298 0 40 GIAB O=c1c2ccccc2n2c(-c3ccccc3F)nnc2n1CCc1ccccc1 4193498 YVCOFBMUDQZMPG-UHFFFAOYSA-N 384.414 4.093 0 40 GIAB CCCCOc1ccc(N2C[C@H](C(=O)NCc3ccc(CC)cc3)CC2=O)cc1 4664341 CKRRVFPXWJNAKA-HXUWFJFHSA-N 394.515 4.097 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1 4816485 UWLUMNNCHCFLMJ-UXHICEINSA-N 390.487 4.400 0 40 GIAB Cc1cc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)n2c2ccccc12 4843511 RZALJIWARRPFFH-HNNXBMFYSA-N 388.496 4.261 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(CC)cc1)C2 4912092 OBMJMIMOHXBTNA-SFHVURJKSA-N 383.488 4.382 0 40 GIAB COc1ccc(-n2nnc(C(=O)Nc3ccc(Cl)cc3Cl)c2C)cc1 4938466 YMDQYIQEGNFWDA-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB Nc1nc(-c2ccc(-n3nncc3C34CC5CC(CC(C5)C3)C4)cc2)cs1 4959760 PBATZAMNBAYPMV-UHFFFAOYSA-N 377.517 4.441 0 40 GIAB CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2cccc(Cl)c2)c1C 4977464 ISYGXADXNANHHT-UHFFFAOYSA-N 396.874 4.232 0 40 GIAB O=C(COc1ccccc1F)NCCc1csc(-c2ccc(Cl)cc2)n1 5137341 MJSMLWGPSIXUJW-UHFFFAOYSA-N 390.867 4.340 0 40 GIAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c3c(cccc13)CC2 5189043 UIGXBUCKBZQUDJ-UHFFFAOYSA-N 385.872 4.004 0 40 GIAB CCCCc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 5348132 PEDSAUZHFQRXQM-UHFFFAOYSA-N 382.504 4.043 0 40 GIAB Cc1cc(NC(=O)/C=C/c2cccc(Cl)c2)n(-c2nc3ccccc3[nH]2)n1 6314996 UJTBIBFADKQOFG-MDZDMXLPSA-N 377.835 4.362 0 40 GIAB COc1ccc(OC)c(-c2noc(CSc3nc4ccc(C)cc4[nH]3)n2)c1 6408022 IWHYLBVKVPRJNE-UHFFFAOYSA-N 382.445 4.231 0 40 GIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)c1ccccc1 6552614 MHDOBRDYAYXOLS-QGZVFWFLSA-N 388.533 4.433 0 40 GIAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(C)cc1 6668893 MWLOMZJCGPRURS-UHFFFAOYSA-N 389.455 4.364 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2nc(SCC)ncc2Cl)cc1 6810441 VWBNLTZRTSUJPM-UHFFFAOYSA-N 393.896 4.451 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)c1 6967280 RPXOKNNFWIXSAV-KGENOOAVSA-N 385.467 4.495 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3C)c(C)c2c1 7061385 WKCJIIQPJMHGRK-HNNXBMFYSA-N 381.428 4.092 0 40 GIAB C[C@@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1cc(F)ccc1F 7132584 SYHWBQSXOIQOFD-LLVKDONJSA-N 379.428 4.479 0 40 GIAB CCc1ccccc1NS(=O)(=O)c1c(C(=O)OC)sc2ccccc12 7428300 WRAPYZBIIKXVHZ-UHFFFAOYSA-N 375.471 4.051 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1cc(Cl)nc(Cl)c1)O[C@@H](C)C2 7718288 JDROKWJQZSFVBM-JTQLQIEISA-N 381.259 4.041 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 8041194 QXAZDENLKKPTRS-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB COc1ccc(C)cc1NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 8268991 UTHLNQJQHRALAJ-UHFFFAOYSA-N 384.520 4.055 0 40 GIAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccccc2F)c1C 8272730 JZXAMQKCQFLGEI-UHFFFAOYSA-N 380.213 4.001 0 40 GIAB COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1OC 8434700 KVVYDFUJWDZORD-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc2c(c1)OC(F)(F)O2 9955520 YHYJEEJLMGNHNY-UHFFFAOYSA-N 390.317 4.374 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 10737210 NDRSMVHDKFNIMJ-LBPRGKRZSA-N 392.286 4.235 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1C)O[C@H](C)C2 11233040 QKDHATWVEOXJGQ-CYBMUJFWSA-N 375.852 4.388 0 40 GIAB Cc1c(C(=O)OCc2cccc(C(F)(F)F)c2)nnn1-c1ccc(F)cc1 12415974 HWMGMNQPZYAMJW-UHFFFAOYSA-N 379.313 4.091 0 40 GIAB COc1ccc(-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)co2)cc1 12522492 PXFDJOKDIOOKIA-UHFFFAOYSA-N 383.879 4.326 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc(C(F)(F)F)c2)N1C[C@H]1CCCO1 12555055 NZQROLQAHFRKDH-CRAIPNDOSA-N 376.378 4.451 0 40 GIAB C[C@H](NC(=O)CSc1nnnn1C1CCCCC1)c1cccc2ccccc12 12600857 HXHUMTDTEDBZIC-HNNXBMFYSA-N 395.532 4.301 0 40 GIAB CS(=O)(=O)c1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1 12735417 YJSRRWANCOYFTD-UHFFFAOYSA-N 398.509 4.229 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1ccc(Cl)cc1 12952968 VQPIAIWRBSGLBT-UKRRQHHQSA-N 376.909 4.131 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccc(C(F)(F)F)cc1 14119525 NRCRMQGNGFEYDU-UHFFFAOYSA-N 377.391 4.462 0 40 GIAB CCOc1cc2c(cc1NC(=O)Cc1csc(-c3ccccn3)n1)O[C@H](C)C2 14681430 GDRSISRLMYJVBT-CYBMUJFWSA-N 395.484 4.108 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2cc3cc(Br)ccc3oc2=N)cc1 15951947 NXCAROWNFVHZIS-LBPRGKRZSA-N 385.261 4.474 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCCCCC2)cc1 16442789 CLDKLSSHOBAMMJ-KRWDZBQOSA-N 395.503 4.151 0 40 GIAB Cc1csc(=O)n1CCC(=O)N[C@H](c1ccc2c(c1)CCC2)c1cccs1 16499262 PDJOAMMKVPNEDM-HXUWFJFHSA-N 398.553 4.064 0 40 GIAB COc1ccc(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCOCC2)cc1 16969160 AKLOWVYSWVHOSH-UHFFFAOYSA-N 394.298 4.480 0 40 GIAB O=C(C1CC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3F)CC[C@@H]21 19349215 CWRNDNJRFGDDPD-ZJOUEHCJSA-N 384.520 4.114 0 40 GIAB Cc1cccc(C2(C(=O)NCCc3ccc(C(F)(F)F)cc3)CCOCC2)c1 19662254 XPERJCYUYOMGIZ-UHFFFAOYSA-N 391.433 4.421 0 40 GIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C(\Cl)c1ccc(Cl)cc1 19944828 AZGWGBYNZIUFAY-DHDCSXOGSA-N 396.270 4.033 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 20454090 NSGWNQLJJIKLED-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB O=C(Nc1nc2c(s1)CCCCC2)c1cc(Cl)c2c(c1)OCCCO2 22326050 OHMCHOLUNYIWRE-UHFFFAOYSA-N 378.881 4.479 0 40 GIAB O=C(NCCSc1ccc(Cl)cc1)c1ccccc1OC[C@@H]1CCCO1 22459642 CPEQRXPBJFTNPB-INIZCTEOSA-N 391.920 4.420 0 40 GIAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)ccc1O 23537957 IBSHEUMQWUCGTB-MYWXAZLQSA-N 397.471 4.282 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@@H]1Cc2ccccc2O1 24219154 ZMVYZOBQGVRCGS-NRFANRHFSA-N 379.481 4.289 0 40 GIAB CCCN(Cc1ccc(C)cc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 24937673 DRNUXPGVBGTZID-NRFANRHFSA-N 380.488 4.165 0 40 GIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578919 YZWKYFSQNVANIM-OAHLLOKOSA-N 395.459 4.125 0 40 GIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)C3C4CC5CC(C4)CC3C5)o2)cc1 32745101 GTZFIJHYNXSOMV-SYSJQSPFSA-N 382.460 4.422 0 40 GIAB CCn1nccc1[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12 36613684 AUIQSGRRSNCKAZ-LBPRGKRZSA-N 393.422 4.045 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1 36626607 NIAFPXXAOVBRSL-UHFFFAOYSA-N 375.815 4.496 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc(NC(=O)COC)c1 40104751 ATQDRNSITOYULR-UHFFFAOYSA-N 381.885 4.040 0 40 GIAB CCOc1ccccc1C(=O)Nc1nn2c(-c3ccc(Cl)cc3)nnc2s1 41076526 MXJMIXYVBKUQGY-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB COc1ccc(-c2nnc([C@H]3CCN(Cc4cn(C)c5ccccc45)C3)o2)cc1 49170160 XOLPQWCMSNWGBL-KRWDZBQOSA-N 388.471 4.226 0 40 GIAB biogenic,in-vitro Cc1cc(-c2csc(S(=O)(=O)Nc3ccc(Br)cc3)c2)on1 49549072 CERTVEHLVCSZCZ-UHFFFAOYSA-N 399.291 4.275 0 40 GIAB COc1cccc(CN(Cc2ccnc3ccccc23)C[C@H]2CCCO2)c1OC 57810944 OQZYMCATAFAJCP-HXUWFJFHSA-N 392.499 4.433 0 40 GIAB O=C(Nc1cccc(COc2cccc(F)c2)c1)N(C[C@@H]1CCOC1)C1CC1 58202335 GLZOFOLKLWSQMK-KRWDZBQOSA-N 384.451 4.438 0 40 GIAB O=C(CN1CCc2sccc2C1)N1CCCC[C@@H]1c1nc2ccccc2s1 58788826 HYFHXNSDTSQAEM-QGZVFWFLSA-N 397.569 4.470 0 40 GIAB CC(C)(C)c1csc(NC(=O)c2cc(O)c(OCc3ccccc3)cn2)n1 61719379 YFLKQADZXRUNER-UHFFFAOYSA-N 383.473 4.373 0 40 GIAB COc1cccc(-c2noc(Cc3nnc(-c4cc(C)cc(C)c4)o3)n2)c1OC 65185582 ZIWMIJCBNXPSIM-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB O=C1NCCC[C@H]1Cc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1 72356254 YCSVDCSTRAGVCB-NRFANRHFSA-N 376.500 4.048 0 40 GIAB COc1cc(F)c(NC(=O)CCc2ccccc2OC(F)(F)F)cc1OC 78653871 UMOQVFUNIOSPJQ-UHFFFAOYSA-N 387.329 4.313 0 40 GIAB O=C(c1ccc(F)c(Cl)c1)c1ccccc1CN1CCC2(CC1)OCCO2 85651585 NKGNCYAINVJNQB-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB Cc1nccn1-c1ccc([C@H](C)NCc2nnc(-c3ccc(F)cc3)o2)cc1 95462682 OTKVBJOGCYMMLR-AWEZNQCLSA-N 377.423 4.221 0 40 GIAB COc1ccc(C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)c(OC)c1 95957263 MBCXHDCGGHSCOW-UHFFFAOYSA-N 377.444 4.328 0 40 GIAB O=C(CC[C@@H]1CCCCO1)NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011864 OZSKBEHZLXGRJK-FCHUYYIVSA-N 392.499 4.312 0 40 GIAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(Oc2ncccc2Cl)CC1 96024787 HPYBAVNILMUKLN-UHFFFAOYSA-N 384.785 4.437 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 96052631 PEYCUHDHWAMSMY-HXUWFJFHSA-N 377.532 4.017 0 40 GIAB CCc1ccccc1NC(=O)N1CCc2c(CN3CCCC3)nn(C(C)C)c2C1 96084239 YBVMCEHPHKPUCK-UHFFFAOYSA-N 395.551 4.212 0 40 GIAB C[C@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 96191613 LTGGJOMSBHUQTI-WTBBCNCBSA-N 383.875 4.080 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCC1(Sc2ccccc2)CCOCC1 96331078 YNJZKZAFMZMAER-UHFFFAOYSA-N 391.920 4.177 0 40 GIAB CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 179162699 WMRUSKOOYJRNCD-UGKGYDQZSA-N 392.543 4.154 0 40 GIAB Cc1cc(OCC(=O)NCCCc2ccc(F)cc2)ccc1Br 218825413 IGKLHCCXRYFMAJ-UHFFFAOYSA-N 380.257 4.024 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 219039498 WCQJHBQOIPTJEF-IRXDYDNUSA-N 379.456 4.199 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1C 219311466 NVDFMVOQQJTLDI-CQSZACIVSA-N 385.851 4.091 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1ccc(C)cc1C 219534772 HHYNLUSCCVYFGQ-LPHOPBHVSA-N 383.488 4.498 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1 222887231 JGNADRVEWVAAFE-RTWAWAEBSA-N 392.528 4.263 0 40 GIAB COc1ccc(-c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c(C)n2)cc1 223143507 CUMOGYOMJMOTPX-UHFFFAOYSA-N 383.835 4.375 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1C(C)C 223305444 KRIVJEHMIOMHNS-DZFGPLHGSA-N 398.576 4.232 0 40 GIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223486162 QCIUNLFFZFWDSK-PMACEKPBSA-N 377.517 4.032 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 223675104 GTIHOPKYFBMNRE-LJQANCHMSA-N 380.532 4.043 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(C)C 223797077 NDVAMHAWSLYEHE-UHFFFAOYSA-N 391.533 4.299 0 40 GIAB CCN(c1ccc(C(=O)Nc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224353746 CNGMQCGVTQVVNM-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 224438242 UTZAWJGPKRIOOG-FZKQIMNGSA-N 377.868 4.392 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 224547654 MKQAIOARNJTRKH-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225013780 CEHAJNSEIKTKOP-OALUTQOASA-N 398.572 4.419 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(C)C 225179457 WUCVNTKIRPPJAL-UHFFFAOYSA-N 391.533 4.101 0 40 GIAB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC2)cc1 225734362 QXLYTQIIYLAZIN-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccccc2)cc1 225764148 RDSDZENNFZFPGR-XLNRJJMWSA-N 388.467 4.108 0 40 GIAB CCOC(=O)C1(c2ccc(NC(=O)c3conc3-c3ccccc3)cc2)CC1 225869998 MUCUOBVXRRDLIZ-UHFFFAOYSA-N 376.412 4.189 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 238908267 RZOQNLKKOYZBPA-GFCCVEGCSA-N 389.477 4.045 0 40 GIAB Cc1cccc(O[C@@H]2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)n1 238955668 XXSIPNALGQZDIW-LJQANCHMSA-N 399.450 4.492 0 40 GIAB O=C(Nc1ccccc1OC(F)(F)F)c1ccc(OCC2CCOCC2)nc1 244969026 GUUZWYYHSINGKY-UHFFFAOYSA-N 396.365 4.038 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260816716 NRFFGURMNBAPNY-GOSISDBHSA-N 376.541 4.474 0 40 GIAB CCCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 408626795 IIOWCNSGGSNVBL-UHFFFAOYSA-N 399.495 4.261 0 40 GIAB OCCN1CCC[C@@H]1CCc1ccc(Nc2ncc(-c3ccccc3)s2)nc1 585263044 XAWYASAASJCZKP-LJQANCHMSA-N 394.544 4.338 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@H](Cc2cccc(Nc3ccccn3)n2)C1 585291358 BLSSHXYPTHZTKC-IENJSVCTSA-N 388.471 4.308 0 40 GIAB Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)C4CCCCC4)CCO3)n2)s1 643550343 CPDPDAHHXFQILU-KRWDZBQOSA-N 386.521 4.070 0 40 GIAB Cc1cnc(CCNC(=O)Nc2ccc(F)cc2-c2nc(C3CC3)no2)c(C)c1 654013809 KIRHZYIENFXCCA-UHFFFAOYSA-N 395.438 4.129 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccco1 2211582 PDZOPNOUVNYLJH-IBGZPJMESA-N 393.345 4.410 0 40 GIAB CC1(C)Cc2nc3oc4c(=O)n(Cc5ccc(Cl)cc5)cnc4c3cc2CO1 2232504 IZEKEPOOLDDSCJ-UHFFFAOYSA-N 395.846 4.091 0 40 GIAB Fc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@H]2c1ccncc1 2252694 UZOSEJFWWQLLFO-VXKWHMMOSA-N 397.413 4.372 0 40 GIAB Cc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 2917466 KIFGFMDHZDYQQE-UHFFFAOYSA-N 399.497 4.016 0 40 GIAB O=C(COC(=O)c1c(F)cccc1Cl)c1ccc(Br)s1 3291895 ABRYPUPMPZMKEJ-UHFFFAOYSA-N 377.618 4.343 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1Cl 3312965 BXPYVTHQNSEUON-UHFFFAOYSA-N 388.826 4.465 0 40 GIAB CCc1ccc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)cc1 4043288 DNUMITHENNZRKH-GOSISDBHSA-N 380.396 4.232 0 40 GIAB C[C@]1(c2nc(-c3ccc(C(F)(F)F)cc3)no2)Oc2ccccc2NC1=O 4089335 WARMORZGUHRQHU-KRWDZBQOSA-N 375.306 4.002 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1nc2ccc3sc(C)nc3c2s1 4174010 LHBJVYNWGPIUDU-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB CCc1ccc(-c2ccc(SCC(=O)N3CCc4ccccc43)nn2)cc1 4356288 XNYANPGFSWQZLJ-UHFFFAOYSA-N 375.497 4.387 0 40 GIAB CCn1c(SCC(=O)OCc2ccc(Cl)cc2)nnc1-c1ccco1 4788298 QPNYNRBSBDISLJ-UHFFFAOYSA-N 377.853 4.047 0 40 GIAB C[C@H](Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)N1CCc2ccccc21 4846797 FQZIOLZMWLGBRT-INIZCTEOSA-N 389.426 4.413 0 40 GIAB CCCC(=O)Nc1c(C(=O)Nc2ccc(OC)c(OC)c2)oc2ccccc12 5107070 BHWGYQNIUAJBQR-UHFFFAOYSA-N 382.416 4.441 0 40 GIAB COc1cc(OC)c(NC(=O)OC[C@H]2CCCN3CCCC[C@H]23)cc1Cl 5701958 YVIWBUBNEDOMNQ-CZUORRHYSA-N 382.888 4.170 0 40 GIAB biogenic O=C(COc1cccc(F)c1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 6087884 FWCOSSIJMYZDMF-NRFANRHFSA-N 389.430 4.181 0 40 GIAB aggregator CC(=O)NCCc1ccc(-c2csc(NC(=O)CCc3ccccc3)n2)cc1 7037545 OQTHYRKXYVZCED-UHFFFAOYSA-N 393.512 4.060 0 40 GIAB Cc1ccccc1N1C(=O)N(Cc2ccc(F)cc2)c2ccccc2S1(=O)=O 7615869 ZNZVYONNIHGHEW-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C)n2Cc2ccccc2)c1C 7729396 OOTXHODRYUCEJG-OAHLLOKOSA-N 396.516 4.146 0 40 GIAB CCn1c(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1C1CC1 7841330 OSXDAPVKSGONSB-INIZCTEOSA-N 398.576 4.137 0 40 GIAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1C 7882420 FOEMVQPNSHVPJQ-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)NCc3ccccc3Cl)ccc2c1 7926579 DOJLADPPMPOMGE-UHFFFAOYSA-N 382.891 4.250 0 40 GIAB COc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)cs2)cc1OC 7952582 ILKQTDNDJTYBAF-UHFFFAOYSA-N 388.876 4.411 0 40 GIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1cc2ccccc2o1 8231455 AOGQAHPXECTMED-UHFFFAOYSA-N 380.381 4.187 0 40 GIAB Cc1cccc(NC(=O)Cc2nc(-c3ccc4c(c3)[C@@H](C)C(=O)N4)cs2)c1 8297029 WVJHBCSTHDLFIM-CYBMUJFWSA-N 377.469 4.355 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 8429657 OZHVZUNVCKDXTR-UHFFFAOYSA-N 381.497 4.395 0 40 GIAB CSc1ccc(Cl)c(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1 9709792 YBFVNSNQSFAOQM-UHFFFAOYSA-N 385.880 4.303 0 40 GIAB Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O 10329674 HWVNKTSYUZFEKR-UHFFFAOYSA-N 396.468 4.411 0 40 GIAB COc1ccccc1OC(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10508949 RPSLDUVOZDHUHJ-UHFFFAOYSA-N 375.428 4.046 0 40 GIAB CCOC(=O)c1[nH]c(C)c(C2=Nn3cc(-c4ccccc4)nc3SC2)c1C 11126711 YPWORDXZIPYWLD-UHFFFAOYSA-N 380.473 4.030 0 40 GIAB Cc1sc2nc(C(C)C)n(C3CCN(C(=O)C(C)C)CC3)c(=O)c2c1C 12145441 CKAHSDCKFYFNHB-UHFFFAOYSA-N 375.538 4.018 0 40 GIAB COc1cc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc(OC)c1OC 12321395 JARCFBKFNJWGDS-UHFFFAOYSA-N 378.428 4.390 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1F 12541098 VDCMPKVZIKDABI-GOSISDBHSA-N 392.261 4.314 0 40 GIAB Cc1c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)oc2ccccc12 12615503 OEIOHJZEYRLDBE-UHFFFAOYSA-N 394.408 4.495 0 40 GIAB COc1ccc([C@@H](CNC(=O)[C@H]2Cc3ccccc3S2)N2CCCCC2)cc1 12750825 QXUSGIVRYVPNOA-IFMALSPDSA-N 396.556 4.055 0 40 GIAB CCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 12776174 UBGLWARLINTFSK-INIZCTEOSA-N 395.528 4.009 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)c1 12784962 ZAMYAEOSTMWDES-UHFFFAOYSA-N 396.468 4.097 0 40 GIAB Cc1ccc(F)cc1NC(=O)COc1ccc(NC(=O)c2ccccc2)cc1 12786345 HUILXFUUUHATEF-UHFFFAOYSA-N 378.403 4.404 0 40 GIAB CC(=O)c1c(C)[nH]c(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)c1C 12811908 RSTYUBYBNJEMAX-UHFFFAOYSA-N 385.880 4.104 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@@H](C)c3ccc(F)cc3)cs2)c1OC 12823577 LESLBKFGVXHRAW-LBPRGKRZSA-N 386.448 4.457 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12987038 YLFNMCRAAFRCGR-UHFFFAOYSA-N 383.398 4.044 0 40 GIAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 14197932 HXRYHOFMGKXJFZ-UHFFFAOYSA-N 390.559 4.154 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c(Cl)c1 14861292 VIUDPBGQTSEZDG-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 15437536 LMBPMKUCPXYBLT-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(CSCc1nc2ccccc2[nH]1)NCc1ccc(C(F)(F)F)cc1 16301323 UZRIZRCXMQNJGP-UHFFFAOYSA-N 379.407 4.131 0 40 GIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)cc1 17121082 BAXULFHKZORSKB-UHFFFAOYSA-N 399.447 4.033 0 40 GIAB Cc1cccc(OCCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1 18147410 CRMGHKAUKUXVHD-UHFFFAOYSA-N 383.451 4.414 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)C2CCCCC2)c1C 19558359 HAOJNDHSTNPDIB-GOSISDBHSA-N 397.523 4.058 0 40 GIAB CCc1nc2ccccc2n1[C@H](C)C(=O)Nc1ccccc1CN1CCCC1 19718472 DNVSMCNXFOHHKH-QGZVFWFLSA-N 376.504 4.394 0 40 GIAB Cc1sc(NC(=O)c2cccs2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796630 AAJZNSUNKCNCHP-SECBINFHSA-N 385.470 4.152 0 40 GIAB O[C@](c1ccccc1)(c1ccc(F)cc1)[C@H](CN1CCOCC1)c1ccccc1 20792789 NAOLDPFPKNQJJY-JWQCQUIFSA-N 391.486 4.178 0 40 GIAB COc1cccc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1 22141053 FJXLJGMVJFMSJT-UHFFFAOYSA-N 391.402 4.276 0 40 GIAB CCOc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1OC 24982102 MAMAZTCXKWIZRI-UHFFFAOYSA-N 396.468 4.405 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)N[C@H](c2ccccc2)C2CC2)CC1 25879031 QLHFTRXEHBLNCA-JOCHJYFZSA-N 376.500 4.115 0 40 GIAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(C)c2C)c1=O 28537514 SXEHAEFPBQVVHB-UHFFFAOYSA-N 384.480 4.450 0 40 GIAB CC(C)Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1 32057988 MRLDCVORKOKSBS-UHFFFAOYSA-N 380.488 4.189 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)OCc1sc2ccccc2c1Cl 32494976 PPPHQROPVYIDPZ-UHFFFAOYSA-N 398.871 4.398 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2noc(-c3ccc(F)cc3)n2)ccc1Cl 32624276 JIDMCPNNSNQDGM-NSHDSACASA-N 375.787 4.244 0 40 GIAB Cc1nn(-c2ccc(C(=O)Nc3ccccc3O)cc2)c(C)c1Br 32826723 LQVWFPJNFKKBGS-UHFFFAOYSA-N 386.249 4.210 0 40 GIAB Cc1ccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 32902785 NCTNZXVAMODZQD-UHFFFAOYSA-N 376.422 4.362 0 40 GIAB C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)Nc2ccccc2)cc1 32932860 QKJDOPYMHIVLLQ-INIZCTEOSA-N 395.484 4.370 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCCOc1cccc(Br)c1 33047541 GTHIWOMSUDVLEU-CJNGLKHVSA-N 386.355 4.256 0 40 GIAB COc1cccc([C@@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1 36617487 SNFOQTKRASDQHR-GFCCVEGCSA-N 377.400 4.291 0 40 GIAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)N1CCC[C@@H]1c1cccs1 39975830 OREJELYGRZCVFG-CQSZACIVSA-N 388.493 4.128 0 40 GIAB CCC1=Nc2sc(CC)cc2[C@H](SCC(=O)Nc2ccc(O)cc2)N1 41090542 BLLYEBWNQVXNCC-KRWDZBQOSA-N 375.519 4.430 0 40 GIAB Cc1ccccc1C1(CNC(=O)c2ccc(-c3cnco3)cc2)CCOCC1 55761201 VEMFUXPGUNGGJG-UHFFFAOYSA-N 376.456 4.128 0 40 GIAB O=C(CCc1ccco1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1 58430374 BKWSBEOXBYSDEQ-UHFFFAOYSA-N 385.414 4.287 0 40 GIAB Cc1noc(C)c1[C@H](C)C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 65474866 JODMZIZNTYSIEY-QKKBWIMNSA-N 388.471 4.187 0 40 GIAB CCC(CC)c1cc(C(=O)Nc2ncc(I)cc2C)on1 72304676 FUYJXCVEBWWBKP-UHFFFAOYSA-N 399.232 4.139 0 40 GIAB COc1ccc(OCCc2cc([C@H]3CCN(Cc4ccc(F)cc4)C3)n[nH]2)cc1 72371214 GLHHNVNGMAPBES-SFHVURJKSA-N 395.478 4.168 0 40 GIAB COc1cc(C(=O)O)cc(NC(=O)c2cc3cc(F)ccc3s2)c1OC 95424837 JOOLGZOTTAWVJN-UHFFFAOYSA-N 375.377 4.008 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)c2ccccc12 95476075 WTDOVCBZJKDUAG-SFHVURJKSA-N 383.473 4.343 0 40 GIAB O=C(O)[C@H](c1ccc2ccccc2c1)N1CCN(c2ccc(Cl)cc2)CC1 95635302 BOEKPKYQMHQNEN-NRFANRHFSA-N 380.875 4.441 0 40 GIAB COc1cc(C(=O)Nc2cc(CN(C)C)ccn2)cc(Cl)c1OCC(C)C 95963630 ZGBRAWVSZFFNAW-UHFFFAOYSA-N 391.899 4.092 0 40 GIAB C[C@@H](NCC(=O)Nc1cccc(Br)c1)c1cc(F)c(F)c(F)c1 95985072 UQDJFPIQQUXBNC-SECBINFHSA-N 387.199 4.156 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NC1CCC1 96052766 GAMHAIOOURTCBY-FQEVSTJZSA-N 389.543 4.162 0 40 GIAB CC(=O)N[C@H](c1ccccn1)[C@H]1CC[C@H](CNC(=O)CC2CCCCC2)CC1 100750030 DMBRYQRGCICZOI-MZKRTTBSSA-N 385.552 4.152 0 40 GIAB O=c1nc2n(nc1-c1cccs1)[C@H](C(Cl)(Cl)Cl)Nc1ccccc1-2 101892655 FENUXMAIQNCPFN-CQSZACIVSA-N 399.690 4.328 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1 107659453 DNIJSGWIJXLZOT-FQEVSTJZSA-N 398.503 4.352 0 40 GIAB Cc1c(NCc2ccc(-c3cccc(F)c3C)o2)cccc1C(=O)NCCO 157471943 GUCBFAQFCJNZQZ-UHFFFAOYSA-N 382.435 4.037 0 40 GIAB COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1CCO[Si](C)(C)C(C)(C)C 202886439 FPGCEQCHLCUTKD-OALUTQOASA-N 377.601 4.320 0 40 GIAB O=C1CCCN1c1ccc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 216418101 IBLGKWDDDMFXIP-UHFFFAOYSA-N 399.299 4.062 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 222434988 GJZOQHNGDKLWQB-IBGZPJMESA-N 380.532 4.214 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 222655579 YNGDSRUILWIUNC-OAQYLSRUSA-N 384.495 4.009 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 222901002 FAJIBUZDFWPNMH-LJQANCHMSA-N 379.460 4.081 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccccc1OC 224460343 TYCSEFSGULOAMS-FQEVSTJZSA-N 379.456 4.201 0 40 GIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 224531520 GTQUIGNAGYNPCQ-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224615842 DGAGAYNJTOTXCY-KRWDZBQOSA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225188057 VWIDGGHWOJIKCI-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB O[C@H]1[C@H](Cc2ccc(OC(F)F)cc2)SC(=S)N1Cc1ccccc1 225392943 GIQPGEWJDFGHGH-HOTGVXAUSA-N 381.469 4.051 0 40 GIAB CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(OC)c2ncccc12 225585316 OMONVWKBQIEJKX-INIZCTEOSA-N 386.565 4.184 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@@H](C)COc1ccccc1OC 225714630 XKNFDRWHKDTTLM-UWJYYQICSA-N 397.515 4.315 0 40 GIAB Cc1nc(Cc2ccccc2)ncc1C(=O)Nc1ccc(Br)cc1 225793445 MZMYTNQZASITAR-UHFFFAOYSA-N 382.261 4.391 0 40 GIAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)COc1cccc(C(F)(F)F)c1 225814391 COODVJQFGIUPGZ-OAHLLOKOSA-N 392.421 4.042 0 40 GIAB CCOc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cccc(O)c3)C[C@@H]21 227486965 JLRWIODOBNRSRI-REWPJTCUSA-N 387.439 4.428 0 40 GIAB O=C(c1ccccn1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257257140 KOFLAYVWEBWCFM-MRXNPFEDSA-N 381.863 4.334 0 40 GIAB O=C(O)CN(Cc1ccccc1)C(=O)c1cccc(OCc2cccc(F)c2)c1 257339267 ZAZIAXZSBBMQDL-UHFFFAOYSA-N 393.414 4.132 0 40 GIAB Cc1ccc(CN2CCO[C@@H](c3cn4c(-c5ccncc5)cccc4n3)C2)s1 306129342 IBAMVBIWPWUNOB-OAQYLSRUSA-N 390.512 4.340 0 40 GIAB COc1ccccc1C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714156 JZLHSBIJIVTKGJ-UHFFFAOYSA-N 379.460 4.315 0 40 GIAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1 409086204 GKMMXNLIGAKVOP-UHFFFAOYSA-N 380.517 4.256 0 40 GIAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 409385923 ONOTWDRACDNNFW-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB COc1ccc2[nH]cc(C3CCN([C@@H](C(=O)O)c4ccccc4F)CC3)c2c1 565721555 QTAKDUHTZJMWPU-OAQYLSRUSA-N 382.435 4.321 0 40 GIAB C[C@@]1(CCCO)CCCN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1 585084607 NGGXGPBZXWAAHM-DEOSSOPVSA-N 390.531 4.120 0 40 GIAB O=C([C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F)N1CCc2ccc(O)cc2CC1 607385412 RQEKEEJKKCFGRX-QZTJIDSGSA-N 391.389 4.022 0 40 GIAB CC(C)COc1ccc([C@@H](C)NC(=O)Nc2cn(Cc3ccccc3)nn2)cc1 669996638 FBGOJBKLIVGRLV-QGZVFWFLSA-N 393.491 4.244 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cnccc3N(C)C)cccc2c1=O 1149756398 ARNAYYTYXBRFRL-UHFFFAOYSA-N 399.450 4.482 0 40 GIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCCCc1ccccc1 1548348055 FWPVLXWCCMPGMM-UHFFFAOYSA-N 390.527 4.484 0 40 GIAB Cc1cnccc1OCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 1889175160 AURQEPXQFGHXFH-UHFFFAOYSA-N 378.394 4.340 0 40 GIAB O=S(=O)(NC1CCCCC1)c1ccc(NC(=S)Nc2ccccc2)cc1 676470 OTCXRZHWOACREH-UHFFFAOYSA-N 389.546 4.107 0 40 GIAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)OC2=O 702854 LQODABWKTBQFCE-HZPDHXFCSA-N 375.774 4.419 0 40 GIAB Cc1nc(SCC(=O)N2CCC(C)CC2)c2c3c(sc2n1)CCCC3 724011 KVBPVDMYKCHIBT-UHFFFAOYSA-N 375.563 4.229 0 40 GIAB CCOC(=O)[C@@H](CC)Sc1nnc(COc2ccccc2)n1-c1ccccc1 876606 UJRHHTYJTMHXEA-GOSISDBHSA-N 397.500 4.280 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1 1332699 CGKGDAQHVNJJNE-UHFFFAOYSA-N 392.484 4.196 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)c1 1360518 YKXVQCDBRNEXLA-HNNXBMFYSA-N 397.862 4.418 0 40 GIAB CCCCc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)cc1 1941426 ZVBBYAWOAYSRLC-UHFFFAOYSA-N 375.852 4.243 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(C)cc1Br 2309224 RDUOCCMRKGUUQA-INIZCTEOSA-N 378.222 4.056 0 40 GIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCC1 2475883 XECRKJZXEWDTLZ-ONGXEEELSA-N 388.777 4.026 0 40 GIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 2631215 GVLMJQFFUWDBHC-UHFFFAOYSA-N 396.468 4.408 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(COc2ccccc2)cc1 2654401 YNZZFRAXUNSHPR-UHFFFAOYSA-N 388.467 4.355 0 40 GIAB CC(=O)O[C@@]1(c2ccccc2)COc2ccccc2O[C@H]1C(=O)c1ccccc1 3121611 CFUQGASRIRRBQS-BJKOFHAPSA-N 388.419 4.168 0 40 GIAB Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 3452462 LAOMQVKAIUNUJK-KWQFWETISA-N 385.247 4.021 0 40 GIAB CCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@H](C)C1 4017178 UWLKPEOLZZUAON-YYFZDKIDSA-N 386.492 4.225 0 40 GIAB CC1=C(C(=O)O[C@H]2CCC[C@@H]2C)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 4066651 KRJPCGDXFZRYNL-AUYAEMIRSA-N 383.275 4.353 0 40 GIAB CC(C)NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 4836092 LHCKWVSCRRSLPY-UHFFFAOYSA-N 382.847 4.237 0 40 GIAB O=C1c2ccccc2C[C@@H]1Sc1nnc(-c2ccco2)c(-c2ccco2)n1 5059548 JUORODSGSQREAY-INIZCTEOSA-N 375.409 4.291 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc(C)n2C2CCCCC2)c1 5086413 VBPCYKHHOKZUAN-UHFFFAOYSA-N 375.494 4.084 0 40 GIAB COCCn1c(SCc2cccc(Cl)c2)nc2c([nH]c3ccccc32)c1=O 5106711 GSPKZJOCIHLGJJ-UHFFFAOYSA-N 399.903 4.470 0 40 GIAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1 5121340 LHBUNVBXCMDDDA-UHFFFAOYSA-N 388.670 4.106 0 40 GIAB CCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccccc1 5311792 CYWCXEJFQLSEDN-UHFFFAOYSA-N 394.544 4.494 0 40 GIAB Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21 5423692 JPKHYLDNTFXDFY-HSZRJFAPSA-N 393.414 4.043 0 40 GIAB CCc1nc(SCC(=O)NCc2ccccc2)c2oc3ccccc3c2n1 5478075 UMIZEQCDCXWFIR-UHFFFAOYSA-N 377.469 4.347 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2F)NC(=O)N1 5787335 HNKMOQRVCSMRLN-INIZCTEOSA-N 393.340 4.111 0 40 GIAB Cc1ccc(-c2n[nH]c(SCC(=O)N[C@@H](C)CCc3ccccc3)n2)cc1 5868346 IFFUTQZOCYTGKG-INIZCTEOSA-N 380.517 4.010 0 40 GIAB O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc(Cl)cc1Cl 6225937 YJORYZBXMQBJIG-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 6517646 NELNGEQETOZMTH-UHFFFAOYSA-N 378.303 4.388 0 40 GIAB COc1ccc(NC(=O)c2ccc(CSc3nnc(S)s3)cc2)cc1 6736592 DIPGWWRTWMFMMO-UHFFFAOYSA-N 389.527 4.380 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(F)cc1F 6790514 ABNWNQCCZOSAJG-UHFFFAOYSA-N 392.456 4.159 0 40 GIAB COC(=O)CCSc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 6913706 OKACHQVKFYBPDG-UHFFFAOYSA-N 385.514 4.287 0 40 GIAB C[C@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccccc2)o1 7067919 MOZDWYZRLFMMAY-JTQLQIEISA-N 389.205 4.123 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2F)ccc1Br 7387694 ZMNHGWFPNUWOGU-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)Nc3ccc(F)c(Cl)c3)c(=O)c12 7424058 KGWUZNRAFAMZPE-UHFFFAOYSA-N 396.809 4.067 0 40 GIAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(Cl)c1 7510403 SSVKKCYLHIIGDI-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB COc1ccc(COc2ccc(/C=C(\Sc3nnc(C)o3)C(=O)O)cc2)cc1 7603686 MCYKEVYYZOLXIC-WQRHYEAKSA-N 398.440 4.183 0 40 GIAB CC(=O)Nc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1 7604808 XZLSECUIWCDZOR-UHFFFAOYSA-N 393.428 4.037 0 40 GIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(OC(F)(F)F)cc1 7654731 WXMITVABVFHPFM-HKUYNNGSSA-N 390.405 4.342 0 40 GIAB COc1ccc(-c2nc(CC(=O)Nc3cc(OC)cc(OC)c3)cs2)cc1 8113687 YDPLFKFBKWGLLW-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1 8269951 UIDXUETVUGRLBC-UHFFFAOYSA-N 385.416 4.418 0 40 GIAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8369099 AUWMVPWRNXSVRG-DYESRHJHSA-N 399.874 4.169 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)NCCc1ccccc1 8567427 CUIRQDNATLKYRU-GFCCVEGCSA-N 382.685 4.229 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(N2CCCCC2=O)cc1 8710448 IALCCZDDILYIBN-UHFFFAOYSA-N 391.515 4.076 0 40 GIAB COc1ccc([C@@H]2CCCCCN2C(=O)COc2ccc(C(C)=O)cc2)cc1 8718734 SBMOHVSLCVKUMJ-QFIPXVFZSA-N 381.472 4.421 0 40 GIAB O=C(CN1CCC[C@H]1c1cccs1)N1c2ccccc2NC(=O)C12CCCC2 8937106 QUERBRVKZGMMMA-SFHVURJKSA-N 395.528 4.183 0 40 GIAB C[C@H]1Sc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2NC1=O 10037724 LPGVVHFUQLXGHZ-CQSZACIVSA-N 381.501 4.362 0 40 GIAB COc1ccc(NC(=O)CCn2c(C(F)(F)F)cc3cccnc32)c(OC)c1 12222591 JDGICMZECLQSKF-UHFFFAOYSA-N 393.365 4.101 0 40 GIAB CC(C)c1nc2oc3c(=O)n(Cc4ccccc4F)cnc3c2c2c1CCC2 12322860 NPIFKJMAZZRXGX-UHFFFAOYSA-N 377.419 4.337 0 40 GIAB CCOc1ccc(C(=O)CCC(=O)NCCCn2ccc3ccccc32)cc1 12633022 XNUUJDDRJUXMJU-UHFFFAOYSA-N 378.472 4.209 0 40 GIAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)NCCc1c[nH]c2ccccc12 12974877 AKVPBQMESCECLA-UHFFFAOYSA-N 399.897 4.284 0 40 GIAB O=C(O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12 13856240 FOXATBPISVEWCC-ROUUACIJSA-N 398.418 4.056 0 40 GIAB O=C(CCC(=O)c1cccs1)NCCSc1ccc(Br)cc1 14189906 WLTBOMFNAZEMEU-UHFFFAOYSA-N 398.347 4.382 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccccc2C)on1 19237082 NUFXPORULAQHSX-FQEVSTJZSA-N 390.487 4.353 0 40 GIAB O=C(C1CCCC1)N1CCC(c2nc(NC3CC3)ncc2-c2ccccn2)CC1 19402670 GTVKIDFIABDANI-UHFFFAOYSA-N 391.519 4.009 0 40 GIAB CC(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NC(C)C)C1 19448661 PSBLRTMWWQEVEB-QFIPXVFZSA-N 384.545 4.111 0 40 GIAB COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1-c1ccc(CO)o1 20143841 WLNCMFGFQQYIDB-UHFFFAOYSA-N 381.428 4.082 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nc(CN2CCCCC2)cs1 22238213 LUXZJHPVZJZBAX-CQSZACIVSA-N 393.940 4.497 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)Cc2csc(-c3ccsc3)n2)c1 24832671 GZVTWLUQFAKPAH-UHFFFAOYSA-N 392.889 4.493 0 40 GIAB CCc1cc(C(=O)N(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)sc1C 30227922 PSLPSGCCQUHUPH-UHFFFAOYSA-N 396.512 4.414 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2 32282070 VCOFHZSNZGOGJD-AWEZNQCLSA-N 378.428 4.302 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1F 32590626 BHWJOCVWLNXJKA-UHFFFAOYSA-N 387.432 4.214 0 40 GIAB Cc1ccsc1C(=O)Nc1c(C)nn(COc2ccc(F)cc2F)c1C 32610170 NULIGYZCPUJERQ-UHFFFAOYSA-N 377.416 4.437 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32623944 GROWHFXZKQUXLJ-ZDUSSCGKSA-N 377.375 4.435 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)NC[C@@H]1COc2ccccc2C1 45129241 JFXASZZNBGILIG-LSDHHAIUSA-N 381.501 4.250 0 40 GIAB CC(C)c1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)cc1 45704377 CPJNMOZLNWMWSB-UHFFFAOYSA-N 381.545 4.419 0 40 GIAB CCN(CC)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3nc2C)cn1 48325152 SCSCRHVSSUYKTQ-UHFFFAOYSA-N 382.895 4.368 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc(CN2CCCC[C@@H]2C)cc1)c1cccs1 48367142 MKRGJHJYJFYREU-JXFKEZNVSA-N 399.560 4.329 0 40 GIAB CC(C)(C)C[C@H](NC(=O)CCc1nc(-c2cccnc2)no1)c1ccc(F)cc1 49387716 PVNDEBZVIXPSOB-SFHVURJKSA-N 396.466 4.497 0 40 GIAB CC(C)Oc1ccc([C@@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1 49546531 GBCPJLPEERTUDZ-SFHVURJKSA-N 394.496 4.434 0 40 GIAB COc1ccc([C@H](NCC(=O)N(Cc2ccco2)CC(F)(F)F)C(C)C)cc1 49586929 RPXJCUZBEYFRIX-LJQANCHMSA-N 398.425 4.166 0 40 GIAB CN1C(=O)c2ccc(NC(=O)N[C@@H](c3cccs3)C3CCCC3)cc2C1=O 58266860 YSJBGOSMHONSNK-QGZVFWFLSA-N 383.473 4.027 0 40 GIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccccn1)Cc1ccco1 62018120 HJDDWQMGOWKTNU-UHFFFAOYSA-N 396.390 4.085 0 40 GIAB C[C@@H](c1ccccn1)N(C(=S)Nc1ccc2c(c1)OC(F)(F)O2)C1CC1 66006541 KJMMAOGUMPKBDQ-NSHDSACASA-N 377.416 4.326 0 40 GIAB Cc1cccnc1Nc1cccc([C@H]2CCCN2S(=O)(=O)c2ccccc2)n1 72375196 GTLDHQRNPPHAFH-LJQANCHMSA-N 394.500 4.054 0 40 GIAB O[C@H](CN1CCCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F 84501600 GVEHOPFGXGFTAI-GOSISDBHSA-N 384.467 4.008 0 40 GIAB CCCOc1ccc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cc1OCC 89960327 XJKLCOFLZQOWCI-LDADJPATSA-N 381.428 4.227 0 40 GIAB O=C(NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1)c1ccccc1Cl 98212894 MWOTZMWBGLCTJU-UHFFFAOYSA-N 398.869 4.268 0 40 GIAB N=c1c2c(ncn1CCCO)Oc1c(ccc3ccccc13)[C@H]2c1ccccc1 100521793 MRUALKVKCHECFW-HXUWFJFHSA-N 383.451 4.184 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223194239 NHUJHDSLWAFXBO-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CCCOCc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OC 224420304 LAUGDNCMQHOILF-UHFFFAOYSA-N 396.531 4.201 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)c1 224826991 FDIXEHFOFOBQDK-WOJBJXKFSA-N 395.484 4.177 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 225439034 SGBVFYGPWRTYTD-QGZVFWFLSA-N 392.474 4.075 0 40 GIAB Cc1cc(NC(=O)Cc2cccc(Br)c2)ccc1N1CCCC1=O 225621484 HWRVFFKMQZZDPQ-UHFFFAOYSA-N 387.277 4.066 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(Br)cc1 225785545 QECKBOZMIBXVOP-LBPRGKRZSA-N 395.322 4.212 0 40 GIAB CCOc1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)cc1 225829955 AGUATWACLUOWEC-UHFFFAOYSA-N 398.488 4.021 0 40 GIAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2Br)cc1 226238200 QZCRDZMMIVWEGM-UHFFFAOYSA-N 392.322 4.282 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)N1CCC(Oc2cccc3cccnc23)CC1 238816360 BOFUTBFUPBUFQJ-KRWDZBQOSA-N 376.456 4.072 0 40 GIAB CCc1[nH]c2ccc(C(=O)NS(=O)(=O)c3cccc(Cl)c3C)cc2c1C 257343914 ZUXMEEKQGZYOFV-UHFFFAOYSA-N 390.892 4.119 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1C 408666003 ZUVXKZYCGCQUMZ-NVXWUHKLSA-N 399.874 4.124 0 40 GIAB Cc1ccc([C@@H](C)N(C)S(=O)(=O)c2ccccc2Br)c(C)c1 515925141 YQHJKQXXJCXWRY-CQSZACIVSA-N 382.323 4.448 0 40 GIAB Cc1nn(CCNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccco1 575616242 YECLFKBHDVFKKF-UHFFFAOYSA-N 377.366 4.209 0 40 GIAB CN(CC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2)C1CCCC1 1615128768 VQSPIGWIDDBYJA-HSZRJFAPSA-N 387.543 4.050 0 40 GIAB O=C(N[C@@H](CC12CC(C1)C2)C(=O)O)OCC1c2ccccc2-c2ccccc21 1615891614 YLJCOQFCQRLDIZ-UTHVCPNDSA-N 377.440 4.169 0 40 GIAB COc1ccc(-c2coc3cc(OCCCCCC(=O)O)ccc3c2=O)cc1 2060990654 RKNVOAYFQAZEHG-UHFFFAOYSA-N 382.412 4.492 0 40 GIAB COc1ccc(Cc2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)cc1 632685 KOCKXXVXDKBBMR-UHFFFAOYSA-N 390.390 4.471 0 40 GIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)O)cc3)c(C(F)(F)F)oc2c1 947943 XEUVVQCUBIMVHD-UHFFFAOYSA-N 380.274 4.311 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1 1015539 XIRRKPBDURXMDB-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 1505526 CGJACQOBGQCCCF-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NC[C@@H](C)O)c23)CO1 2211120 CVECMVAZAPMAOF-ZMZPIMSZSA-N 381.567 4.226 0 40 GIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1F 2348380 BCMSSTHYCBTMJF-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB O=C(N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 2583294 RAQPAPMBITVVOX-HLNGLMCHSA-N 377.440 4.024 0 40 GIAB CCc1cc2c(SCC(=O)NCc3ccc(Cl)cc3)ncnc2s1 2621642 GWSAUFLTQZUUGQ-UHFFFAOYSA-N 377.922 4.316 0 40 GIAB COc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)c1 2914538 OVSUSJYTZLLFPN-DLBZAZTESA-N 385.265 4.196 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)NCc1ccccc1Cl 3219352 SYVDINIZYJWRRL-UHFFFAOYSA-N 393.870 4.332 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 3220987 SDKQSWHIBVFWMN-GFCCVEGCSA-N 394.496 4.386 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1 3242820 LZXGUQQSMLYECY-UHFFFAOYSA-N 386.502 4.330 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 3364695 VDEZSBFWHHBJNX-GXTWGEPZSA-N 395.912 4.089 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCC1 3429680 XCVOOERYPBFUDL-KRWDZBQOSA-N 382.957 4.031 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 3608493 LRKXQYPXXHZWPL-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB CC(C)(C)c1csc(SCC(=O)Nc2ccc(Br)cn2)n1 4661470 PDLGMOCJSQBRPS-UHFFFAOYSA-N 386.340 4.329 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(F)cc1)C2 4888159 KQNRMNZGMDYGGU-IHWFROFDSA-N 395.478 4.482 0 40 GIAB Cc1ccccc1-n1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O 4905921 ZWGLOENEEHUFJX-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB CC[C@H](Sc1nnc(N)s1)C(=O)Nc1nc(-c2ccccc2)c(C)s1 5016499 UZUMMWYJCVLANS-NSHDSACASA-N 391.547 4.062 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C2C(=O)Oc3ccccc3[C@H]12 6154373 YYQKMVZBKWGSPS-JOCHJYFZSA-N 389.451 4.316 0 40 GIAB CCOc1ccc(C(=O)CN(C2=NCCCCC2)c2ccc3c(c2)OCO3)cc1 6870320 OFXMGOPYKVCYKX-UHFFFAOYSA-N 394.471 4.476 0 40 GIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cccnc1)C3 6900543 CJIZYCHZVDUGEH-UHFFFAOYSA-N 384.435 4.444 0 40 GIAB CCc1ccc(-c2noc(CSc3nnc(-c4ccoc4C)n3C)n2)cc1 7114299 LSQHSUBCVDWOOA-UHFFFAOYSA-N 381.461 4.288 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 7388361 HGBRPFYJBCGAGY-UHFFFAOYSA-N 386.776 4.167 0 40 GIAB COc1cc(SC)ccc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 7415482 VLEZJJCTGWTDRQ-UHFFFAOYSA-N 390.848 4.478 0 40 GIAB Cc1ccc2nc(COC(=O)c3ccc(-c4ccccc4Cl)o3)cc(=O)n2c1 7510441 ZALMBYNZCDUWJN-UHFFFAOYSA-N 394.814 4.273 0 40 GIAB C[C@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 7603910 MCVBTOHOTQWZAS-LBPRGKRZSA-N 395.513 4.125 0 40 GIAB O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 7735312 XJFFOVZJHNXROY-UHFFFAOYSA-N 389.455 4.416 0 40 GIAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCCC2)c1 7911367 ZDHVSMZXKKTXKX-UHFFFAOYSA-N 375.472 4.482 0 40 GIAB COc1cccc2cc(C(=O)Nc3ccc(Br)cc3C)c(=O)oc12 8130378 YTMYGYNNZQUNCC-UHFFFAOYSA-N 388.217 4.125 0 40 GIAB CCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccccc1F 8254157 OITWKXIECCDIKN-UHFFFAOYSA-N 394.918 4.498 0 40 GIAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1 8471260 TYAMYGGNGTVDHW-ZXTYOHMPSA-N 397.883 4.337 0 40 GIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C)s3)[C@H](c3ccco3)C2)cc1 8745649 HIQRBWWOIDUXMR-INIZCTEOSA-N 398.513 4.218 0 40 GIAB COc1ccc(-c2noc(CN(C(=O)NC3CCCCC3)C(C)(C)C)n2)cc1 9190808 WRQFMYZQYFECAE-UHFFFAOYSA-N 386.496 4.388 0 40 GIAB COc1cc(OC)c(NC(=O)c2cc(C)nc3c2cnn3C(C)C)cc1Cl 10962150 DAUJNLGXTUOJLK-UHFFFAOYSA-N 388.855 4.244 0 40 GIAB CCCn1c(CN2CCC[C@H](n3c(=O)oc4ccccc43)C2)nc2ccccc21 12087604 YHMVDWKNXPPZHS-KRWDZBQOSA-N 390.487 4.191 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)C3CCCCC3)cc2)on1 12158854 BVMZNFJZCIINFC-UHFFFAOYSA-N 376.460 4.304 0 40 GIAB Cc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1 12541991 ZUHHRIPBWLHMEI-UHFFFAOYSA-N 396.424 4.023 0 40 GIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCC3CCCC3)n2)cc1 12605717 PPMUOEBPPZPFQF-UHFFFAOYSA-N 393.534 4.091 0 40 GIAB Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 12632190 YDOGQXJYPOXSNE-UHFFFAOYSA-N 397.828 4.333 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12807162 YINGIFYWFSQJKQ-KQDNUWKFSA-N 376.500 4.158 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(C)c1 12818574 OGGWWRXZYDJAKE-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C2=COCCO2)cc1 12892679 LFDAMENQQYODCT-UHFFFAOYSA-N 375.808 4.358 0 40 GIAB c1cncc(-c2nc(NCc3ccnc(N4CCCC4)c3)c3ccccc3n2)c1 12930409 NKOBXPWNLYKUDN-UHFFFAOYSA-N 382.471 4.299 0 40 GIAB CCNC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1 14084114 PBDMTMDZJCEUNX-UHFFFAOYSA-N 385.423 4.497 0 40 GIAB O=C(Nc1cc(F)ccc1F)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 15004963 BMCHLIPCANAIBM-UHFFFAOYSA-N 384.382 4.146 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1 15083247 ONWLDJUKHRHEJJ-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB C[C@@H](O)CNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 17113797 WOJDCBWWOLQVCQ-CYBMUJFWSA-N 394.866 4.005 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1cccc(F)c1 19017510 IWXBTKAGZITPMZ-ZRBLBEILSA-N 394.490 4.225 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)CC(C)(C)C)CC2)C1 19019883 OGWYHMHFQDZFJQ-UHFFFAOYSA-N 386.536 4.004 0 40 GIAB Cc1c(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)n(C)c2ccc(Cl)cc12 19656263 HIQZBFLIOFRJBS-SFHVURJKSA-N 397.906 4.357 0 40 GIAB COc1ccc([C@H](NC(=O)c2ccc(-n3nc(C)cc3C)cc2)C2CC2)cc1 19660017 UKKJMAXMQJPZDL-JOCHJYFZSA-N 375.472 4.379 0 40 GIAB CN(C)Cc1cc([C@@H]2CCCN2C(=O)c2ccccc2-c2ccccc2)nn1C 19709071 JMGFJZKXZPSNOS-QHCPKHFHSA-N 388.515 4.126 0 40 GIAB COc1cccc(-c2nnc(CSc3nc(-c4ccc(Cl)cc4)n[nH]3)o2)c1 19928786 IHBRGOUPAFWLLN-UHFFFAOYSA-N 399.863 4.476 0 40 GIAB CN1CCN([C@@H](c2ccccn2)c2c(-c3ccccc3)n(O)c3ccccc23)CC1 20192845 KSPPFVMBFSONKS-VWLOTQADSA-N 398.510 4.277 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCCSc2ccccc21 21598541 QGUNGBKLLPAQGF-FQEVSTJZSA-N 378.497 4.480 0 40 GIAB COCCN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22862207 RWVNNNIJTFVKHA-LJQANCHMSA-N 388.964 4.352 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)N2CCCCCC2)cc1 27584437 CLSUSAIESXQVJD-JOCHJYFZSA-N 384.495 4.246 0 40 GIAB Cc1ccccc1CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 27598632 ZWZJFHXHXZRKCQ-UHFFFAOYSA-N 388.423 4.157 0 40 GIAB Cc1ccsc1C(=O)Nc1cnn(Cc2ccc(Br)cc2)c1 27921056 LPSQMUKDHMHJOG-UHFFFAOYSA-N 376.279 4.316 0 40 GIAB O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1nc2ccccc2s1 36662657 QXEUORHBMUPTRA-UHFFFAOYSA-N 394.408 4.080 0 40 GIAB COc1ccc(CNC(=O)Nc2ccc3nc(SC)sc3c2)cc1OC 38671356 BEJILCAWOJNZMM-UHFFFAOYSA-N 389.502 4.357 0 40 GIAB COc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)c1 40073349 LEQOSJBUBWEWCR-QGZVFWFLSA-N 393.270 4.245 0 40 GIAB CCC[C@@H](NC(=O)[C@@H](C)S(=O)(=O)Cc1cc(C)ccc1C)c1ccccc1 40121863 RDQITBCRPVGNQT-WIYYLYMNSA-N 387.545 4.264 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc2ccccc2[nH]1 40146164 SJKDNRGRUKLXLO-BZNIZROVSA-N 387.281 4.238 0 40 GIAB Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3c(cc12)C(=O)CCC3 40152237 AZDXDZXBMITLMI-UHFFFAOYSA-N 395.528 4.096 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 42349523 NEGNHCMPGZWEID-CYBMUJFWSA-N 383.473 4.025 0 40 GIAB Cc1cc(NC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)n(-c2ccccn2)n1 43786323 IAQDROKOCKIZBH-ZDUSSCGKSA-N 389.381 4.477 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875343 VXOABRKFCJEXBN-HSZRJFAPSA-N 396.531 4.155 0 40 GIAB CC(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)CC1 48367147 NRTXECIHSXEXOB-UHFFFAOYSA-N 386.879 4.116 0 40 GIAB Cn1c([C@H](NC(=O)c2cc(F)cc(F)c2)c2ccccc2)nc2ccccc21 58406977 QQHGPXKOIDLMAQ-HXUWFJFHSA-N 377.394 4.371 0 40 GIAB O=c1c2sccc2n(Cc2cccc(Cl)c2)c(=O)n1-c1ccccc1F 67258231 BEASAQDIMIFXPG-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB Cc1noc([C@@H](C)N2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)n1 67401493 HKBORBDMWCESIC-CYBMUJFWSA-N 395.438 4.280 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)c1 72311451 RHFBGKXTVCYBBG-UHFFFAOYSA-N 386.879 4.153 0 40 GIAB COc1cc([C@@H]2CC(c3cc4ccccc4o3)=NN2C(C)=O)cc(OC)c1OC 78549329 BOCLCZNGZIBHIN-KRWDZBQOSA-N 394.427 4.156 0 40 GIAB C[C@@H]1CN(Cc2ccc(CNCc3c(F)cccc3Cl)cc2)C[C@@H](C)O1 84706357 PVDPEGNRIXQXPA-HZPDHXFCSA-N 376.903 4.378 0 40 GIAB CCOC(=O)c1c(-c2ccccc2)noc1-c1cn(-c2ccc(Cl)cc2)nn1 95079675 IUUNPBAMRAWLBK-UHFFFAOYSA-N 394.818 4.419 0 40 GIAB O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCC(Cl)=C(Cl)C1 95992883 ZARDHZVIDQEFCR-UHFFFAOYSA-N 398.240 4.174 0 40 GIAB Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 100838461 FORNIPXLEOVJBR-YSGRDPCXSA-N 377.440 4.140 0 40 GIAB O=C(NCc1ccnc(N2CCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1 206725932 RTDBSAHCOFPGBL-UHFFFAOYSA-N 399.804 4.071 0 40 GIAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc(F)cc1)c1ccc(OC)c(OC)c1 219328369 NJCHRSRSGJWUCV-ZWKOTPCHSA-N 375.440 4.268 0 40 GIAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)Cc3ccccc3F)C2)n1 220811490 KHDAIQLHYVOWHD-QGZVFWFLSA-N 393.462 4.208 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 222411775 ZWYVHNFYHFTARJ-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC(C)Sc1nnc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)s1 222697930 SPEDEVGAGBULET-GFCCVEGCSA-N 377.535 4.323 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCCc1ccc(OC(C)C)cc1 222842619 WHHJNHKNWJPPBN-UHFFFAOYSA-N 397.924 4.047 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223367968 FAIWMYANMGKLOD-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225083204 KTJYUSXPVRBOPL-UXHICEINSA-N 380.532 4.178 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3CCS[C@H]3c3ccsc3)cc2)co1 225658052 XLKDGDIRIWXZDA-KRWDZBQOSA-N 392.527 4.148 0 40 GIAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc3[nH]cnc3c2)CC1 257249901 JKFBYUMZYUVNNV-JOCHJYFZSA-N 383.467 4.152 0 40 GIAB Cc1cccc(CN2CCC(Cc3cccc(-c4ccncc4)c3)(C(N)=O)CC2)c1 257292370 QLERKHWAIUCROV-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB Cc1cccnc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257310524 UFKUFLUCNQXBQQ-LJQANCHMSA-N 379.435 4.475 0 40 GIAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccnc4Cl)cc3n2)cc1 408621068 JNAJEQYVANVGQY-UHFFFAOYSA-N 393.834 4.120 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409350216 RHJVAHTXHJXJQI-FRIZHTMISA-N 398.425 4.307 0 40 GIAB O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCc2c(ncn2-c2ccc(F)cc2)C1 511807378 LQRQSBUZDMXSHI-UHFFFAOYSA-N 394.837 4.345 0 40 GIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)C1 514573366 NYWWTIAEKGPPQR-DJIMGWMZSA-N 382.426 4.232 0 40 GIAB O=C1C[C@@H](c2ccc(O)cc2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 524729959 PKZBSNVVWQVGSB-KRWDZBQOSA-N 394.810 4.423 0 40 GIAB biogenic CCCc1c(C(=O)Nc2cnn(C(C)C)c2)nnn1-c1cccc(C(C)C)c1 574326457 DIYHSHZGIGQTKF-UHFFFAOYSA-N 380.496 4.373 0 40 GIAB CC(C)CN1C(=O)C2(CCN(Cc3cscn3)CC2)C[C@@H]1Cc1ccccc1 643914433 RCWSZENVUKGCTA-NRFANRHFSA-N 397.588 4.225 0 40 GIAB Cc1sc([C@H](C)NC(=O)N2CCO[C@@H]3C[C@@H]32)nc1-c1ccc(Cl)cc1 644189128 FWSFAANCPZAPTN-NZVBXONLSA-N 377.897 4.016 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)c1cccc(C(F)(F)F)c1 665370552 QXPOAGFISGHYLP-GFCCVEGCSA-N 390.405 4.450 0 40 GIAB Cc1ccc(-n2nccc2NC(=O)[C@H](C)c2c(Cl)cccc2Cl)nn1 676229074 LJYLRLAXMZMJHB-LLVKDONJSA-N 376.247 4.020 0 40 GIAB O=C(c1ccc(Cl)cc1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775973267 DDXZJXKVYXOUQA-GJZGRUSLSA-N 394.700 4.307 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(OC)cc1 873192 FQTBWPBKLOGQMA-UHFFFAOYSA-N 396.516 4.321 0 40 GIAB O=C(Nc1ccccc1N1CCCC1)c1cccc(I)c1 1100125 MIOAAVFGVPVZEZ-UHFFFAOYSA-N 392.240 4.144 0 40 GIAB C[C@H]1CN(C(=O)c2ccccc2Cl)[C@@H](C)CN1C(=O)c1ccccc1Cl 1604148 ONONIYBUAMVCQV-KBPBESRZSA-N 391.298 4.369 0 40 GIAB CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cnccn1 2091050 YHAMQNMRXUHTAM-UHFFFAOYSA-N 397.456 4.033 0 40 GIAB CCc1cccc(-n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)c1 2375086 YTODPQAMNYVJJY-AWEZNQCLSA-N 387.487 4.247 0 40 GIAB O=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2 2658167 APUHDVCUSVRQAH-UHFFFAOYSA-N 386.498 4.214 0 40 GIAB CCCCSc1nnc(CSc2ncccn2)n1CCc1ccccc1 2706046 HRSLKTQIUMOGAC-UHFFFAOYSA-N 385.562 4.495 0 40 GIAB CCCCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1 2917371 CZXRZMIGDKCRGO-UHFFFAOYSA-N 388.471 4.090 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)N(C)c3ccccc3)n2C(C)C)cc1 3295740 IAOYQGAOHFYZDA-UHFFFAOYSA-N 396.516 4.290 0 40 GIAB COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)o1 3513498 OWOBQQZDNZLMER-UHFFFAOYSA-N 398.798 4.308 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 3533716 HTJXNUMDEBMRTB-UHFFFAOYSA-N 392.484 4.078 0 40 GIAB COc1ccc(C(=O)N2C[C@H]3CCCN3c3ccc(C(F)(F)F)cc32)cc1 4051067 TTZMRXARAHIGGK-OAHLLOKOSA-N 376.378 4.343 0 40 GIAB CC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1 4409200 BGEQIJOLAUIRPX-UHFFFAOYSA-N 397.283 4.088 0 40 GIAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Sc1ccccc1 4549379 WBDYXGPOVKVTKE-UHFFFAOYSA-N 387.468 4.130 0 40 GIAB CCOc1cc(CNc2nn[nH]n2)ccc1OCc1ccc(Cl)cc1Cl 4943030 IEIDIBUBCKBWBI-UHFFFAOYSA-N 394.262 4.096 0 40 GIAB CCCCN(CCCC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 5328407 GVTRJLOTMIDJSS-PGRDOPGGSA-N 379.548 4.466 0 40 GIAB Cc1ccc2[nH]c(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)nc2c1 5356505 YOXQIIUOYDGRCG-UHFFFAOYSA-N 383.473 4.167 0 40 GIAB CC[C@H]1CN(C(=O)c2ccccc2)CC[C@H]1CC(=O)NCc1ccc(F)cc1 5411803 STNLOTSJMFSXCO-ICSRJNTNSA-N 382.479 4.021 0 40 GIAB biogenic,in-vitro CC[C@@H](C(C)=O)c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1 5651487 ZWUMDFWFKWDFBI-HNNXBMFYSA-N 386.444 4.035 0 40 GIAB in-vitro COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1cccs1 7256589 FVYDFOHLDCTQLH-MRXNPFEDSA-N 376.478 4.078 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(=O)n(Cc2cccc(F)c2)c1 7573812 DIFYUCXRDGHORY-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C2CC2)cc1F 7841084 LIFKPNSEVFSPJX-ZDUSSCGKSA-N 397.479 4.242 0 40 GIAB COc1ccc(Br)cc1COc1ccc2c(C)cc(=O)oc2c1 7897951 KOVAXJOGQYOUCW-UHFFFAOYSA-N 375.218 4.452 0 40 GIAB O=C(c1cnn(-c2ccccc2)n1)N1CCCC[C@@H]1c1nc2ccccc2s1 8076248 QHVVHLUQZFFCPL-GOSISDBHSA-N 389.484 4.244 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1ccc(OCc2cscn2)cc1 9835946 XBDWZYWFVGILPX-UHFFFAOYSA-N 391.496 4.497 0 40 GIAB Cc1ccc([C@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2cccs2)cc1 9897150 NRZHDSSYQZKLRT-RXVVDRJESA-N 393.512 4.062 0 40 GIAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)c1 9926016 PFNGQJQICCYTLD-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1F 10055014 BNOMUGVFFQAWOO-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB Cc1cccc(OCC(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)c1C 11917126 VPECZKSVMXZIEH-UHFFFAOYSA-N 395.459 4.406 0 40 GIAB COc1ccc(-c2ccccc2CC2(C(=O)NCC3CC3)CCOCC2)cc1 12328969 SRPVRCXSGKXDRE-UHFFFAOYSA-N 379.500 4.228 0 40 GIAB Cc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2noc(-c3ccncc3)n2)CC1 12669136 ASHWIGQKVDTWAR-UHFFFAOYSA-N 394.475 4.350 0 40 GIAB COc1ccc([C@H](NC(=O)c2oc3ccccc3c2C)c2nccn2C)cc1 12739401 GDDVYZHOVXOCAB-IBGZPJMESA-N 375.428 4.003 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1C 12791814 LZCNBWWDYBBLAA-UHFFFAOYSA-N 391.540 4.385 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1 12793840 SLMSJWSAAQTWLJ-OXJNMPFZSA-N 388.939 4.373 0 40 GIAB O=C(NCCc1ccccc1)c1ccccc1NC(=S)Nc1ccccc1 13990830 JCRPNKDTGZXQPR-UHFFFAOYSA-N 375.497 4.468 0 40 GIAB COc1cc(CN[C@H](C)c2ccc(Br)cc2)cc(OC)c1OC 14137407 NBILIFDKVGBVMQ-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 14384864 YRVFHTGBSZFQJO-GASCZTMLSA-N 390.480 4.030 0 40 GIAB COc1ccccc1CNCc1cn(Cc2ccccc2)nc1-c1cccnc1 17310957 UJMFKPNYSXAIEL-UHFFFAOYSA-N 384.483 4.292 0 40 GIAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccccc1 18030963 JEELBLXZKKKFJU-BDTNDASRSA-N 384.435 4.046 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)c1 20484594 OQNCRIYUCXWGDJ-CQSZACIVSA-N 375.852 4.458 0 40 GIAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)C(C)C)n(CC(C)C)c1C 20726233 DYXOFXLITIAYIN-UHFFFAOYSA-N 394.512 4.327 0 40 GIAB COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccccc1F 22075276 NIOXKXJTPILQRN-OAQYLSRUSA-N 381.447 4.237 0 40 GIAB O=C(Nc1nc(CN2CCCCC2)cs1)c1cccc(Br)c1 22289161 PUKWWHZVOFFCRM-UHFFFAOYSA-N 380.311 4.144 0 40 GIAB O=c1[nH]c(CN2CCCC[C@H]2c2nc3ccccc3s2)nc2ccsc12 24987969 KWEIIPXAANASEN-AWEZNQCLSA-N 382.514 4.322 0 40 GIAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@H]2OC(C)=O)C1 25542267 HEWMFRQFEUGQOK-STPRYWCXSA-N 390.520 4.072 0 40 GIAB O=C(CSC1=Nc2ccccc2CS1)c1c[nH]c(C(=O)N2CCCC2)c1 25805533 FSSHOAJFKPNAJT-UHFFFAOYSA-N 385.514 4.101 0 40 GIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)Cc2ccccc2)cc1 26771790 LFUYJNLFZAVYRI-OEMFJLHTSA-N 379.500 4.133 0 40 GIAB biogenic Cc1cc2oc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)cc(=O)c2cc1C 27748075 QKLSANKKQHORDU-UHFFFAOYSA-N 378.359 4.456 0 40 GIAB CSc1ncc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)n1-c1ccccc1 27845495 BJUISPSUMWXXTK-STQMWFEESA-N 383.439 4.445 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3ccc(C)c(C)c3)n2)cc1 28287416 WUHUIICQSJWJBM-UHFFFAOYSA-N 383.473 4.238 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccc(C)c2ncccc12 32908729 LRKRCWLNGHJEQI-UHFFFAOYSA-N 384.439 4.167 0 40 GIAB COc1ccc([C@@H](O)CN2CCC[C@H]2c2ccc(C)c(C)c2)cc1NC(C)=O 36734333 GIHPYDWTDXJDAB-VXKWHMMOSA-N 382.504 4.141 0 40 GIAB C[C@H]1CCCN(C[C@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)C1 36741239 MVOVWXSJTIPYQX-SBUREZEXSA-N 396.506 4.184 0 40 GIAB C[C@H](NC(=O)N[C@H](C)c1cccc(Br)c1)c1ccc2c(c1)OCO2 40068932 ACDDVCMVOJYHTM-NEPJUHHUSA-N 391.265 4.299 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(c2cccc(C)c2C)CC1 44949379 QCPIXFCSFJJCDI-QFIPXVFZSA-N 380.532 4.426 0 40 GIAB Cc1ccc(C(=O)NCC(C)(C)N2CCCCC2)cc1NC(=O)c1ccccc1 57987029 ZECCVLBDFSANTC-UHFFFAOYSA-N 393.531 4.242 0 40 GIAB CCc1ccc([C@@H](C)NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1 57993069 RHQWQVQSNGKEQM-QGZVFWFLSA-N 385.529 4.131 0 40 GIAB Cc1nnc([C@@H](C)Sc2ncc(-c3ccc(Br)cc3)n2C)o1 58172636 NZJUBXCHAMOXIM-SECBINFHSA-N 379.283 4.394 0 40 GIAB CCCC(=O)N1CCC[C@@H](C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)C1 59593774 DMQQKOQIDNITGR-GOSISDBHSA-N 398.478 4.273 0 40 GIAB COC[C@@H](C)NC(=O)C1(Cc2ccccc2-c2ccc(C)cc2C)CCOCC1 60016489 JPMLGQVOOLMXAW-HXUWFJFHSA-N 395.543 4.461 0 40 GIAB CCCCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc3c(c2)CCN3C(=O)CC)C1(C)C 72310275 WPHRZCMTNGXULX-WOJBJXKFSA-N 386.536 4.042 0 40 GIAB O=C(c1ccc(Br)cc1F)c1ccccc1CN1CCSCC1 85651685 ARKVTRAABJFJMB-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB CCOc1cc(C=O)ccc1OCc1nc(-c2ccc(OC(F)F)cc2)no1 89263038 OCHHLJQIJQNPSH-UHFFFAOYSA-N 390.342 4.128 0 40 GIAB O=C(Nc1ccc2[nH]ncc2c1)c1ccc(OCc2cn3ccccc3n2)cc1 89878896 YRTKKNIVCHFIPN-UHFFFAOYSA-N 383.411 4.042 0 40 GIAB O=C(Nc1ccccc1Cc1nc(C2CC2)no1)c1ccc(Br)o1 96119595 YDEBTGRRGNHVTQ-UHFFFAOYSA-N 388.221 4.146 0 40 GIAB O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1C(F)(F)F)C1CC1 100426666 MGNVJIQPMFCGFT-HUUCEWRRSA-N 395.425 4.149 0 40 GIAB COC(=O)c1ccccc1-c1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)o1 153357386 WOKSIMPWOBGGIP-UHFFFAOYSA-N 399.468 4.057 0 40 GIAB Cc1ccc(C)c(O[C@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 219075967 GMIYKYDNMLFLKH-CQSZACIVSA-N 385.851 4.091 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)n2)cc1 219522417 GVILDUDRKFCTHK-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225132615 AKUIZUYFHQKZRK-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB Nc1nnc(-c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)o1 226341915 JYADBONMXKMROB-UHFFFAOYSA-N 398.619 4.453 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N(C)Cc2ccccc2)cc1 408674855 DHPDQWKMLLIZQD-UHFFFAOYSA-N 398.462 4.456 0 40 GIAB Cc1cc2nc3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n3c2cc1C 409391945 KKVWXYMQBQPNNM-UUASQNMZSA-N 391.279 4.086 0 40 GIAB Cn1cc(-c2ncccc2CNC(=O)C2c3ccccc3Oc3ccccc32)cn1 575619615 XKMXCGLTACKALI-UHFFFAOYSA-N 396.450 4.036 0 40 GIAB Cc1cccnc1Nc1cc([C@@H]2CCCN(C(=O)/C=C/c3cccnc3)C2)ccn1 585291791 CWDKCIZBWNQPBT-MHNQQFQPSA-N 399.498 4.343 0 40 GIAB Cc1ccccc1Oc1cc(F)cc(F)c1NC(=O)N1CCC[C@H]1CCO 621517932 MSUADJFPCCVYFI-HNNXBMFYSA-N 376.403 4.444 0 40 GIAB Cc1ccc([C@@H](N[C@H]2COC3(CCC3)C2)c2cccc(S(C)(=O)=O)c2)c(C)c1 657923433 XQJJASWMVWXJLT-KNQAVFIVSA-N 399.556 4.098 0 40 GIAB O=C1NC[C@@H](C(=O)Nc2ccc(F)cc2-c2ccc(F)cc2)c2ccccc21 1125899523 FKDGBHVJDVALKQ-LJQANCHMSA-N 378.378 4.098 0 40 GIAB O=C(O)c1ccc(CN2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)cc1 1848353979 LVCLEPPBWVKUHK-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB O=C(COc1ccc(Br)cc1Br)Nc1ccccc1 670567 RNFDTSWNFGMDAG-UHFFFAOYSA-N 385.055 4.229 0 40 GIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(C)c1OC 812083 CNLLEXXOAHRKGG-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 814725 MYVDMTCKVIILTC-CYBMUJFWSA-N 395.286 4.236 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@H](c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 1062811 DLKGBRIMHMRIAJ-CQSZACIVSA-N 394.707 4.090 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccn1 1362590 HOLPUJFFRKXBFC-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB COc1ccccc1C(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1 1518695 RXLOVTXOJDPTJD-UHFFFAOYSA-N 378.409 4.177 0 40 GIAB CCCCOc1ccccc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 1777495 FSWRHZLYHOSZNR-HXUWFJFHSA-N 394.471 4.125 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1 2061460 UWHKXXOXKSPSRE-UHFFFAOYSA-N 387.457 4.416 0 40 GIAB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1 2078017 SAGLUFVRTVNAPL-UHFFFAOYSA-N 394.254 4.447 0 40 GIAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2F)cc1 2370786 BKFFYOXKMCIIGO-UHFFFAOYSA-N 390.414 4.290 0 40 GIAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N21 2801607 LOXDNFDQUOVHBE-DIFFPNOSSA-N 381.888 4.441 0 40 GIAB C[C@H](NC(=O)Cn1nc(C2CC2)cc1C(F)F)c1ccc(-n2cccc2)cc1 2805303 URQHTEIEBBQNFD-AWEZNQCLSA-N 384.430 4.366 0 40 GIAB CC[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 3217169 NHYBGGRYIFUECB-INIZCTEOSA-N 376.250 4.125 0 40 GIAB COCCCN1C(=O)[C@H](C(C)C)N=C1SCc1ccc(Cl)cc1Cl 3269516 XHPSBNCIWNIBOT-HNNXBMFYSA-N 389.348 4.486 0 40 GIAB Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(Cl)cc2)cc1Cl 3309335 MNMNVXWWCRYZHU-UHFFFAOYSA-N 393.299 4.127 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)[C@]3(C)CC3(Cl)Cl)c2cc1Cl 3347849 KLIQGHSRQIFMRS-HNNXBMFYSA-N 375.635 4.382 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ncnc2sccc12 3347966 URBDTSBKHYKVDN-UHFFFAOYSA-N 395.513 4.225 0 40 GIAB CCOc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1OC 3348140 RTICIYBMTZEZRA-UHFFFAOYSA-N 378.472 4.318 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)NC(C)(C)C)n2-c2ccccc2)c1 3400937 YXBDCIKPQAUEAR-UHFFFAOYSA-N 380.517 4.250 0 40 GIAB O=C(COC(=O)c1cccnc1Nc1ccccc1F)NCCC1=CCCCC1 3484152 BTICMAAJFCWYRR-UHFFFAOYSA-N 397.450 4.128 0 40 GIAB C[C@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Cl)c(Cl)c2)C1=O 4165113 XUFNHOAVBYEEBT-XLFHBGCDSA-N 379.268 4.267 0 40 GIAB COc1ccc2oc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)c2c1 4319239 KSDACPVMWHYUGT-WNSKOXEYSA-N 399.487 4.334 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)cc1Cl 4673457 PRLDWLTXLODEDA-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)s2)cc1 5014568 OFOZEGGIGVSUTH-AUUYWEPGSA-N 380.469 4.209 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccco4)nc3c1[C@H]2c1ccccc1 5156417 KTKJUEIVWNIJBL-SFHVURJKSA-N 382.379 4.376 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1cccc(N2CCCCS2(=O)=O)c1 5439194 JJZAWLOEPOTGKF-UHFFFAOYSA-N 399.299 4.176 0 40 GIAB C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1 5449942 IWPXGZRKSCWKKS-LLVKDONJSA-N 375.295 4.275 0 40 GIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCC[C@H]1C 5510581 VCYSEAMKGDCZTP-CYBMUJFWSA-N 392.546 4.466 0 40 GIAB CCOC(=O)c1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1 6535902 RGKYMTCHNUKKFA-QMMMGPOBSA-N 389.260 4.033 0 40 GIAB O=C(c1ccccc1COc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 6607929 NAWZHBYTUVUCEZ-UHFFFAOYSA-N 390.458 4.367 0 40 GIAB CCOc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4)no3)sc2c1 8061914 PZPUSZBLUWQXCB-UHFFFAOYSA-N 394.456 4.316 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccccc2C)cc1 8476538 PZZAZQCVUIVENV-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CCCOc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 8561039 SXXMDSWDWNCWAS-UHFFFAOYSA-N 378.428 4.251 0 40 GIAB COc1cc(OC)c(C(=O)N(Cc2ccco2)Cc2cccs2)cc1OC 9155489 FRDHKJQKPSSRAM-UHFFFAOYSA-N 387.457 4.210 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)c4ccc(Cl)s4)o3)oc12 9166852 ARPRYGFFEUNDOP-UHFFFAOYSA-N 375.793 4.459 0 40 GIAB CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccc1OC 9192124 LGKLMLMJMKXXKU-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)o2)cc1 10045051 RGSJYTWQQLYDDF-UHFFFAOYSA-N 392.455 4.381 0 40 GIAB Brc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1 10311518 PBCFFTSHUQLKCN-UHFFFAOYSA-N 387.262 4.194 0 40 GIAB O=C(NCCOc1ccc(-c2ccco2)nn1)C(c1ccccc1)c1ccccc1 10324660 BSHQXRVCCMEZJM-UHFFFAOYSA-N 399.450 4.064 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 10769681 KZYYBAASAHCLAX-UHFFFAOYSA-N 380.488 4.028 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1nonc1-c1ccc(OC(C)C)cc1 11913721 IDBMLBXBZDVORV-KRWDZBQOSA-N 399.422 4.459 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2C)cc1 12062598 XWGBKQXZDNJNAK-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB COc1ccc([C@@H](O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 12188025 MJJMCXHIXQXQBO-QFIPXVFZSA-N 379.500 4.286 0 40 GIAB Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)on1 12422307 LEDKKHDAEYJXMJ-UHFFFAOYSA-N 386.383 4.113 0 40 GIAB O=C(NCCc1nc2ccccc2n1Cc1ccccc1F)c1cccs1 12539126 WZSUXJNNCDHYQP-UHFFFAOYSA-N 379.460 4.258 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2N2CCCC2)nc2ccccc21 12550126 UXSCBMFWEKVWFJ-UHFFFAOYSA-N 380.517 4.387 0 40 GIAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cccc(CN2CCCC2=O)c1 12780313 YLYIYZONNXTWJO-UHFFFAOYSA-N 394.805 4.316 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)CC2 12811676 OWSPBBTVOUOHSV-UHFFFAOYSA-N 389.879 4.100 0 40 GIAB CCn1c(=O)c(/C=C/c2cccc(Br)c2)nc2cc(C(=O)O)ccc21 12818375 WMIRTELPTHGNQC-SOFGYWHQSA-N 399.244 4.048 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1 14788473 FMBOFXMEYHCCME-UHFFFAOYSA-N 383.407 4.336 0 40 GIAB O=C(Nc1nc2ccccc2[nH]1)c1cccc(OCc2cn3ccccc3n2)c1 17908951 UTVITPFRFDOJEE-UHFFFAOYSA-N 383.411 4.042 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 17987261 LJWMWFVWNMTXTO-IAGOWNOFSA-N 395.842 4.057 0 40 GIAB Cc1ccc(NC(=O)c2cc(C3CCN(C(=O)C4CCCC4)CC3)no2)cc1C 19214069 XNRHEPSGTAVGFO-UHFFFAOYSA-N 395.503 4.440 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)N2CC[C@@H](c3cc4ccccc4cn3)C2)c(C)c1Cl 19578054 ORYCSJPBORVCBS-AUUYWEPGSA-N 396.922 4.354 0 40 GIAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN3C(=O)c3cn(C)nc3C)c2)c1 19690864 FGWGYTSRRVIHNI-QHCPKHFHSA-N 388.515 4.308 0 40 GIAB Cc1c(NC(=S)NC(=O)C2(c3ccccc3)CCCC2)cccc1C(=O)O 20153547 JZASWZNUAAJTBZ-UHFFFAOYSA-N 382.485 4.018 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3Br)CC2=O)cc1C 21450548 AVPKULKJFURDJS-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1 22504271 IBCKXIZHIHRQIJ-UHFFFAOYSA-N 379.460 4.419 0 40 GIAB CCOC(=O)c1cc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1Cl 22518764 LQPAHWCHSUQZBH-UXBLZVDNSA-N 389.835 4.186 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)NC[C@H](c3cccc(F)c3)N(C)C)o2)cc1 25382831 SRLYHQHLKINZIB-HXUWFJFHSA-N 395.478 4.141 0 40 GIAB COc1cccc([C@H](CNC(=O)c2ccc3c(c2)CCCC3)N2CCCC2)c1 27341587 DXMCUFJDTLNULJ-QHCPKHFHSA-N 378.516 4.141 0 40 GIAB Cc1nn(C[C@@H](C)C(=O)NCc2csc(-c3ccccc3)n2)c(C)c1Cl 28246099 WPWBHAXSKDGDTK-GFCCVEGCSA-N 388.924 4.229 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)o2)c(C)c1Br 28575741 SQNLQEUVWZMKEX-TXEJJXNPSA-N 394.313 4.022 0 40 GIAB CC1CCN([C@@H](CNC(=O)NCc2ccc(F)cc2)c2cccs2)CC1 30988844 TWEOKBPDGJXUBB-SFHVURJKSA-N 375.513 4.160 0 40 GIAB O[C@H](CN[C@H]1CCSc2ccc(F)cc21)COCc1ccccc1Cl 36396214 YJZKYLICWBIDMW-QAPCUYQASA-N 381.900 4.183 0 40 GIAB C[C@H](NC(=O)C(C)(C)C)C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 36697528 XTZRKGNGVRDGAU-ZDUSSCGKSA-N 376.884 4.109 0 40 GIAB Fc1cccc(CN(CCCn2ccnc2)Cc2cccn2-c2ccccn2)c1 43277726 BXEDBCGWQZZAIK-UHFFFAOYSA-N 389.478 4.300 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(Cl)ccc2C)nc(N2CCC[C@H](C)C2)n1 44168495 OXQRSXAILMCWAH-ZDUSSCGKSA-N 388.899 4.001 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3F)on2)cc1OC 47527949 NUEJEAZRYXFQDB-SFHVURJKSA-N 396.418 4.475 0 40 GIAB CCC(=O)Nc1ccc(C)c(NC(=O)N2CCN(c3cccc(C)c3)CC2)c1 48258082 XFSYWRQQNTWWKZ-UHFFFAOYSA-N 380.492 4.006 0 40 GIAB CC[C@H](c1nnnn1C1CCCCC1)N1CCN(c2cccc(C)c2C)CC1 57669449 OVHIYDBBXMTWOK-HXUWFJFHSA-N 382.556 4.068 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)cc1F 58151769 AYJNSMIVZZPYIN-SJORKVTESA-N 396.890 4.483 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(NC(=O)c2ccncc2)c1 58343767 IXRADJCYNGXPJA-OXQOHEQNSA-N 396.491 4.051 0 40 GIAB CN(C)C(=O)c1cccc(CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1 60468950 WXSUFCAMVPVDPH-UHFFFAOYSA-N 377.463 4.298 0 40 GIAB CC1CCN(C[C@@H](O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)CC1 65171537 UWVCSSXANRFLMN-WOJBJXKFSA-N 393.531 4.269 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1C[C@H]1CCCO1 67259330 FUXUJJPWPLIMFL-MRXNPFEDSA-N 388.439 4.146 0 40 GIAB COc1ccc(-c2csc(CNC(=O)c3ccn(C4CCCC4)n3)n2)cc1 72264900 OGBABGZNURTBQV-UHFFFAOYSA-N 382.489 4.060 0 40 GIAB CCN(C(=O)CCn1c(=O)oc2ccccc21)[C@@H](Cc1ccc(F)cc1)C(C)C 72303439 MFOPXVOQIHYAJA-FQEVSTJZSA-N 398.478 4.240 0 40 GIAB O=C(c1cc[nH]n1)N1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72349815 UJGHUIZBWYPTHH-UHFFFAOYSA-N 380.879 4.069 0 40 GIAB O=C(Nc1nccs1)c1cccc([C@@H]2CCCN2C(=O)C2CCCCC2)n1 72354394 OZLROUDUWCXICW-KRWDZBQOSA-N 384.505 4.034 0 40 GIAB C[C@@H](NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1ccco1 77199910 RIKVBDKPSUFWFR-CYBMUJFWSA-N 393.834 4.067 0 40 GIAB CCOc1ccc(C2(CNc3nc4ccccc4nc3C)CCOCC2)cc1 78698622 YZEGPMHGHQBJRC-UHFFFAOYSA-N 377.488 4.497 0 40 GIAB Cc1nc(C)c(C(=O)OC2CN(c3nc4c(Cl)cccc4s3)C2)s1 90608022 OSWVWTZACQSHDC-UHFFFAOYSA-N 379.894 4.069 0 40 GIAB CC[S@](=O)c1ccccc1C(=O)N[C@@H](C)c1cccc(Br)c1 95948617 OBEGAEUUDGTEFT-AMXDTQDGSA-N 380.307 4.068 0 40 GIAB Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cnc4ccccc43)nc12 206901262 HCMNBXUWMWVMPH-UHFFFAOYSA-N 381.439 4.298 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 222994061 OSJIAFKXCGRDPM-QGZVFWFLSA-N 386.923 4.216 0 40 GIAB Cc1ccc(C)c(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223124840 AWFVHOYSVUKNCN-FQEVSTJZSA-N 394.559 4.220 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224815628 FDHYPHXBOSHWOO-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225114464 NJYNSSKHNVGTLB-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB Cc1cc(NC(=S)NCCCN2CCC(C)CC2)ccc1Br 225435929 CKHVBQGLHYYVTP-UHFFFAOYSA-N 384.387 4.166 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1 225642041 KOTCZRDRRMNNLS-CYBMUJFWSA-N 392.908 4.189 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@H](Oc2ccc3ccccc3n2)C1 225738725 BJDMXBHABQKINX-SFHVURJKSA-N 378.497 4.397 0 40 GIAB O=C(CCc1ccc(F)c(Cl)c1)N1CC[C@H](N2CCc3ccccc3C2)C1 238813876 AZBCHNMYJHULBR-IBGZPJMESA-N 386.898 4.071 0 40 GIAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@]32C)[C@@]12CC[C@@]1(CCNC1)O2 242548474 LMNXZAAGTRVLOB-CYYHDTDOSA-N 377.569 4.272 0 40 GIAB O=C(Nc1cnc2sc3cc(Cl)ccc3n2c1=O)c1ccc(Cl)cc1 408608747 PPFUOBLVHGRTOE-UHFFFAOYSA-N 390.251 4.468 0 40 GIAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccccc2)cc1 408699858 ZTRALLYUMYIBMB-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB O=C(Oc1ccc2cc(C(=O)Oc3ccccc3)c(=O)oc2c1)c1ccccc1 408719828 GDFHHEQGMQMBOT-UHFFFAOYSA-N 386.359 4.231 0 40 GIAB CCCCCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409214363 UUBXOVAGLIOCCW-AUWJEWJLSA-N 398.278 4.404 0 40 GIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc(Cl)cc2)n1C 409340015 ORDDUECUBPBRNP-ZDUSSCGKSA-N 386.908 4.252 0 40 GIAB CCn1cnc2c(N[C@H](c3ccccc3)c3ccc4c(c3)CCCO4)ncnc21 501193393 FSTLOLBMTOHERX-HXUWFJFHSA-N 385.471 4.373 0 40 GIAB Cc1ccc(NC(=O)N[C@H]2CCN(c3ccccc3Br)C2)cc1C 523586345 FTUHWBPXFSXYAE-INIZCTEOSA-N 388.309 4.466 0 40 GIAB CO[C@@H]1CC[C@@H](C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2C)C1 622794432 ABYXTAPMHJAIEF-KNKQGSTJSA-N 392.499 4.097 0 40 GIAB Fc1cc2c(cc1Cl)[C@@H](NC[C@@H]1CC[C@H](c3nc(C4CC4)no3)O1)CC2 624027579 ZQLSWNFZWBYTRO-AFAVFJNCSA-N 377.847 4.237 0 40 GIAB CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 878682 XIUFWIOJWXDSHI-UHFFFAOYSA-N 397.519 4.181 0 40 GIAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(Br)c1 1085425 BLRULQKRYCOSIZ-UHFFFAOYSA-N 393.244 4.435 0 40 GIAB O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc(F)cc1 1099202 XMMFJNJJYUHWPP-UHFFFAOYSA-N 384.461 4.328 0 40 GIAB O=S(=O)(c1ccccc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 1385643 FKDOFHBRZJNECJ-UHFFFAOYSA-N 386.782 4.377 0 40 GIAB Cc1c(Cl)ccc2c1NC(=O)[C@]2(O)[C@@H](C(=O)c1ccccc1)c1ccccc1 1624388 WTTVOLUUKVXFHM-AUSIDOKSSA-N 391.854 4.455 0 40 GIAB COC(=O)c1scc(Br)c1OC(=O)C(Cl)=C(Cl)Cl 2159077 CSDSCFLXULFYRF-UHFFFAOYSA-N 394.457 4.088 0 40 GIAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2ccc(C)cc2)cs1 2202032 ALSHNNSGPZKGTL-GOSISDBHSA-N 382.441 4.417 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O 2247972 IRZNQEOPNGBRNC-TZMCWYRMSA-N 399.299 4.205 0 40 GIAB CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Cl)cc2)cc1 2472848 OHDDXEKNGMJNCE-QGZVFWFLSA-N 383.922 4.175 0 40 GIAB CC(C)(C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 2475875 JIXDCQSAGJBMPA-WCBMZHEXSA-N 390.793 4.318 0 40 GIAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4cccc(Cl)c4)C3=O)ccc2c1 2629796 VVSSGHICYUVOGL-QFIPXVFZSA-N 394.858 4.469 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)csc2C1 2642896 NDOKPRHIYQUVNQ-AUUYWEPGSA-N 383.513 4.224 0 40 GIAB CCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2651228 KILRDOPRIHPBHH-UHFFFAOYSA-N 378.394 4.357 0 40 GIAB CCn1nccc1CN(C)C(=O)c1ccccc1COc1ccc(F)cc1F 2788323 QCOJEZKRGFAESC-UHFFFAOYSA-N 385.414 4.032 0 40 GIAB CCOc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)cc1 3237162 RCMZRWMABVIGES-UHFFFAOYSA-N 379.865 4.256 0 40 GIAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc(F)cc1 3238246 CSWBZFOEVYCXLJ-UHFFFAOYSA-N 384.432 4.151 0 40 GIAB O=C(/C=C/c1cccc(Br)c1)OCc1nnc(-c2ccccc2)o1 3303945 KAHPAQDQDJCYHC-MDZDMXLPSA-N 385.217 4.256 0 40 GIAB O=C(CSc1nnc2sc3ccccc3n12)N[C@@H]1CCCc2ccccc21 3495517 DNJMHESOCZPVDQ-OAHLLOKOSA-N 394.525 4.230 0 40 GIAB O=C(c1cccs1)N1CCN=C1SCc1ccc(Br)cc1 4120000 AOJYSOCBZHSWJU-UHFFFAOYSA-N 381.320 4.256 0 40 GIAB O=C(c1cc2ccccc2o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 4122747 BCGGEWMRKLSOLH-UHFFFAOYSA-N 396.315 4.091 0 40 GIAB Cc1cc(C)c(-c2nnc(NC(=O)[C@@H](C)SC3=NCCS3)s2)c(C)c1 4174567 MPDVMDYHKFMSEF-GFCCVEGCSA-N 392.575 4.293 0 40 GIAB O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2 4237382 JCIMYPMRRGVBIQ-GOEBONIOSA-N 394.858 4.021 0 40 GIAB biogenic,in-vitro Cc1ccc(NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1C 4351055 WHBYFDGFVKAUGX-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccccc2C)nc2ccccc2c1=O 5014218 BOGWZNNOFSIJRI-UHFFFAOYSA-N 381.501 4.236 0 40 GIAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1 5099311 ORDHUXMJHPKDHN-UHFFFAOYSA-N 390.439 4.062 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(c1cc(C)on1)C3=O 5322108 MJTDVNCWYWXULQ-IBGZPJMESA-N 390.370 4.287 0 40 GIAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnc(C)cn2)c2ccccc21 5405094 BQCJBTUUMZHLEX-UHFFFAOYSA-N 399.450 4.466 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Cl 5897140 SNHYHMQPMAGIBQ-UHFFFAOYSA-N 389.908 4.370 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)c1c[nH]c2ccccc12 6229901 PKUBHSKPZMAKJV-UHFFFAOYSA-N 377.256 4.492 0 40 GIAB Cc1cccc2sc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)nc12 6547617 LHLYLERHFVKOBQ-UHFFFAOYSA-N 378.457 4.148 0 40 GIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1C 6659333 BVUFMZZLBBTFEV-UHFFFAOYSA-N 398.484 4.489 0 40 GIAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc32)cc1 8310585 OVLJOERAOVARTD-UHFFFAOYSA-N 378.457 4.361 0 40 GIAB COc1c(Cl)cc(Cl)cc1CNn1c(-c2ccncc2)n[nH]c1=S 8469578 JIRZFNCOWUGJSS-UHFFFAOYSA-N 382.276 4.062 0 40 GIAB COc1ccc(NC(=O)CSCc2cc(Cl)ccc2OC)c(OC)c1 9938518 XHYKYKSEKDKUMH-UHFFFAOYSA-N 381.881 4.238 0 40 GIAB COc1cc(Cl)c(C)cc1-n1ccnc(NC[C@@H](C)c2ccccc2)c1=O 10273238 ADCHIYYDFIZEJK-OAHLLOKOSA-N 383.879 4.419 0 40 GIAB O=C(Cc1cnc(-c2c(Cl)cccc2Cl)s1)NCc1ccccn1 12322988 CNXOTUUFVDQQGV-UHFFFAOYSA-N 378.284 4.371 0 40 GIAB CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 12546487 QNISIJSHACXRMY-QFIPXVFZSA-N 384.483 4.343 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)NCC3(N(C)C)CCCCCC3)n2)cc1 12819426 PFBMVZDAXBBQMU-UHFFFAOYSA-N 398.551 4.002 0 40 GIAB Cc1c(Cl)c(CN(C)Cc2nc3ccccc3c(=O)[nH]2)nc2ccccc12 12881461 FKSYCCXBVDXYTP-UHFFFAOYSA-N 378.863 4.065 0 40 GIAB COC(=O)c1cccc(CSc2nnc(NCCc3ccccc3)s2)c1 12995443 YAXCQCXFNHKSGD-UHFFFAOYSA-N 385.514 4.272 0 40 GIAB Cn1c(COc2ccccc2)nnc1SCc1ccc(Br)cc1 14087524 RSBGGXXHFVHHGP-UHFFFAOYSA-N 390.306 4.449 0 40 GIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 14207683 PVDBAZHEPWSQJM-QGZVFWFLSA-N 377.847 4.086 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2c(C)cccc2C)N2CCC(C)CC2)o1 15860306 HJGRKVWVYMYEEG-HXUWFJFHSA-N 384.520 4.173 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1cccnc1 16751575 CEJVNKMRXUZLGL-UHFFFAOYSA-N 387.376 4.240 0 40 GIAB Cc1sc(NC(=O)c2cccc(Cn3cncn3)c2)nc1-c1ccc(F)cc1 19555608 PJRAJKJEMSOBGS-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB COc1cccc(CC[C@H]2CCCCN2C(=O)c2cc(C)nc3onc(C)c23)c1 19715891 OJKMDEXLCABKMK-GOSISDBHSA-N 393.487 4.476 0 40 GIAB CCOc1cc(OCC)cc(C(=O)Nc2cccc(-c3ccc(CO)o3)c2)c1 20143371 JYUJIERXZWWIAQ-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB COc1ccc(-n2nc(Nc3cccc(OC)c3)c3c2C[C@@H](C)CC3=O)cc1 20796943 AHCUUVVGMVLWHF-CQSZACIVSA-N 377.444 4.398 0 40 GIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2C)CC1 21577977 LCFZJRLKTJFOIS-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB COc1cccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)c1OC 21667897 BIGIIXFPFYIJCF-UHFFFAOYSA-N 392.480 4.330 0 40 GIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C12CC3CC(CC(C3)C1)C2 21918159 TVKUSADXISRGHO-UHFFFAOYSA-N 394.437 4.319 0 40 GIAB C[C@@H]1CCc2c(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)csc2C1 21964471 YCDKEEJECINPME-MRXNPFEDSA-N 379.529 4.390 0 40 GIAB O=C(Nc1ccccc1I)[C@@H]1CCCc2ccccc21 24759751 WFFFJAHOJPJHHI-CQSZACIVSA-N 377.225 4.350 0 40 GIAB CC(=O)Nc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1 25327589 TVYYPISINFLYHN-AWEZNQCLSA-N 375.472 4.181 0 40 GIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)CC3 25454641 LWTVJBAKEKKIAN-PXNSSMCTSA-N 380.488 4.078 0 40 GIAB Cc1cccc(C)c1OCC(=O)NC[C@H](c1cccs1)N1CCCCCC1 27741480 GNIWJQGJYXHRQD-LJQANCHMSA-N 386.561 4.477 0 40 GIAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1Cc1ccccc1 27989784 OFBHGGMVSJVLHN-UHFFFAOYSA-N 398.462 4.179 0 40 GIAB Cc1cccc(OCC(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)c1C 28289317 YVSPXMMGFDWJOC-NRFANRHFSA-N 382.548 4.399 0 40 GIAB COc1ccc(CSc2nnc(Nc3ccc(C(C)C)cc3)c(=O)n2C)cc1 28537248 UTJPKZPUUCMFJM-UHFFFAOYSA-N 396.516 4.343 0 40 GIAB COc1ccc(CNC(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)cc1OC 31046308 WZHHQYKTIBDRQP-GFCCVEGCSA-N 382.382 4.283 0 40 GIAB O=c1c2cccnc2nc(SCCCOc2ccccc2)n1-c1ccccc1 31613886 QJYQUNOVLDUMJT-UHFFFAOYSA-N 389.480 4.342 0 40 GIAB CCSc1nnc(NC(=O)c2cc3cc(Br)ccc3[nH]2)s1 32760354 DMVQXZQDEKWCHP-UHFFFAOYSA-N 383.296 4.146 0 40 GIAB CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21 36617096 AZQJVMMMSSFTGC-QMMMGPOBSA-N 397.426 4.153 0 40 GIAB O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc(=O)c2ccccc2o1 38667214 RVPHDSYCATUYAM-UHFFFAOYSA-N 394.427 4.028 0 40 GIAB O=C(Nc1cccc(-c2nccs2)c1)c1cccnc1OCC(F)(F)F 40150690 UCNAJWLZZGLEHH-UHFFFAOYSA-N 379.363 4.399 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)COc3ccc(Cl)cc3Cl)o2)s1 41097835 VEEKTSXVBKQQQP-UHFFFAOYSA-N 399.259 4.134 0 40 GIAB COc1cc(CN(CCCn2ccnc2)Cc2ccc(C)s2)cc2c1OCO2 43277890 ADKHEGOITKEHQC-UHFFFAOYSA-N 399.516 4.083 0 40 GIAB O=C(NCc1ccccc1Cl)Nc1cc2c(cc1Br)OCCO2 43456050 RGJQKGVWNPCZIP-UHFFFAOYSA-N 397.656 4.195 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(Cn3ccnc3)cc1)CC(C)(C)O2 44855281 ARNDCCGZJZGBHI-HXUWFJFHSA-N 375.472 4.272 0 40 GIAB O=C(NCCc1cccc2cccnc12)N1CCC(CN2CCCCCC2)CC1 45410987 VMPZTGWIDQJBPO-UHFFFAOYSA-N 394.563 4.075 0 40 GIAB CSc1nc(C)c(CCC(=O)N2CCCCC[C@H]2c2ccncc2)c(C)n1 49765018 LETGYDOXJNKUNT-IBGZPJMESA-N 384.549 4.287 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@H](O)c1ccc(Br)cc1 58161062 WMUBFXYXLWGOHQ-BMIGLBTASA-N 383.673 4.346 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)c(C)s1 58355098 KOFLUPXZJPMZCY-UHFFFAOYSA-N 387.910 4.384 0 40 GIAB Cc1ccc(NC2CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)CC2)cc1 65562733 FNOHBPUSQDUUJF-QPJJXVBHSA-N 398.890 4.493 0 40 GIAB Cc1ccc(N2CC3(CCN(C(=O)OCc4ccccc4)CC3)OC2=O)cc1C 71789070 JVWVVLGGLNBQCG-UHFFFAOYSA-N 394.471 4.431 0 40 GIAB O=C(Cc1ccccc1)N1CCC[C@H](c2nccnc2-c2cccc(F)c2)C1 72358631 CYUJWINHRBWTNE-IBGZPJMESA-N 375.447 4.231 0 40 GIAB COc1cccc2c1ccn2CCC(=O)NCCc1c[nH]c2ccc(F)cc12 72402646 ABCMUNILRBRNCB-UHFFFAOYSA-N 379.435 4.019 0 40 GIAB COc1ccc(C)cc1[C@@H](C)Nc1cnn(Cc2ccccc2)c(=O)c1Cl 84133131 FWPGBGZWRGTCCT-OAHLLOKOSA-N 383.879 4.435 0 40 GIAB CCOc1ccc(CC(=O)N(C)C2[C@H](C)CN(Cc3ccccc3)C[C@H]2C)cc1 84807983 QNGLCXDMTWIEGO-WOJBJXKFSA-N 394.559 4.243 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 95471121 FAEBVGMPMLZOOQ-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC(C)N(Cc1ccccc1)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 96996602 ATFRRCSAAKCSIF-UHFFFAOYSA-N 384.480 4.340 0 40 GIAB CC(C)(C)OC(=O)NC1(c2noc(Cc3c[nH]c4ccccc34)n2)CCCC1 97001752 YYHDZQBBMJZMJF-UHFFFAOYSA-N 382.464 4.436 0 40 GIAB ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@H]43)[C@@]1(Cl)C2(Cl)Cl 100066769 DFBKLUNHFCTMDC-DIHDMNQWSA-N 380.913 4.481 0 40 GIAB in-man O=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1cccc2ccccc12 102330851 QAFFQWOMFBUVQA-QHCPKHFHSA-N 395.462 4.011 0 40 GIAB Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 118916027 RIGYQZYGTOVKFZ-OUSBJKGISA-N 384.564 4.178 0 40 GIAB Cc1ccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cc(C)ccc32)cc1 217424066 VAEOALMXFOKQBB-UHFFFAOYSA-N 399.288 4.328 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223194315 MIBLQUUPAVPUBZ-SFHVURJKSA-N 393.314 4.089 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C 223796921 BGOGKZHPTUFZTB-UHFFFAOYSA-N 397.452 4.375 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c(C)c1 224898628 XHBCHTHLXMDDIR-INIZCTEOSA-N 381.472 4.457 0 40 GIAB COc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1F 225397281 QJHVSTYPKHMLIA-UHFFFAOYSA-N 383.423 4.112 0 40 GIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccccc1 225423653 FVLINVHRPWPSTA-OAQYLSRUSA-N 398.572 4.155 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1 225702303 ATQOSSXVTQYVJN-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB Cc1cc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)ccc1F 225980072 LDSHFLFPGAVLFY-UHFFFAOYSA-N 391.855 4.156 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(N)cc2Cl)c(Br)c1 227158564 AVYYRYOAAANCIG-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c1 408670615 IRCAHNQMDNYJAC-MAODMQOUSA-N 388.467 4.257 0 40 GIAB CC(C)c1nc(C2(NC(=O)c3ccc(O[C@H]4CC4(F)F)cc3)CCCC2)no1 528770367 WYKJPMUDIIJQAE-HNNXBMFYSA-N 391.418 4.179 0 40 GIAB Cc1ccn(-c2ccc(NCc3c(Cl)cccc3N3CCOCC3)cc2)n1 559304154 RPKUCIIJWNEJPI-UHFFFAOYSA-N 382.895 4.283 0 40 GIAB CCOc1cc(C(=O)NCc2cncc(C3CC3)c2)cc(OCC)c1OCC 575618553 CADJFXQKKVQEMC-UHFFFAOYSA-N 384.476 4.085 0 40 GIAB O=C(NC[C@@H](OCCO)c1cccs1)C1(c2ccc(Cl)cc2)CCCC1 575622190 XLFQXEYBAUNAGX-QGZVFWFLSA-N 393.936 4.080 0 40 GIAB CC(C)(C)C(=O)N[C@@H]1c2ccccc2[C@@H]2CN(c3ncnc4ccsc34)C[C@H]12 585109484 SZUUKQQWCZZPBV-XYJFISCASA-N 392.528 4.128 0 40 GIAB Cc1ccc(OCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)cc1C 585265858 STGNSEVVILTDBB-UHFFFAOYSA-N 391.471 4.050 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC[C@@H](c1ccsc1)c1ccco1 670958162 IHWOEOYLRCUMDI-KRWDZBQOSA-N 395.459 4.443 0 40 GIAB O=C(c1c(F)cccc1F)N1NN=N[C@H]1c1ncc(C(F)(F)F)cc1Cl 1500981015 RPRDUDZVOQTNBL-GFCCVEGCSA-N 391.687 4.058 0 40 GIAB C[C@H](O)CN(Cc1ccccc1)C(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1544405579 FGUCZEDAPLFCJK-KRWDZBQOSA-N 385.467 4.253 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(Cl)c3ccccc23)c(OC)c1 1554502521 HOSNWABSORBMMV-UHFFFAOYSA-N 389.864 4.031 0 40 GIAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1 786359 TVSQBGHXNFQWRM-UHFFFAOYSA-N 395.532 4.258 0 40 GIAB COc1ccc(CNC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1 795256 YLLDCNSUYOBHII-UHFFFAOYSA-N 378.211 4.038 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc21)c1c(Cl)ccc(Cl)c1Cl 3266204 IZFHHFFAALDVBU-UHFFFAOYSA-N 384.646 4.393 0 40 GIAB O=C(CSc1ccc2ccccc2c1)NCCc1ccc2c(c1)OCCO2 3532788 XIMQAZSAFXOVHH-UHFFFAOYSA-N 379.481 4.062 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4cc(=O)c5ccccc5o4)ccc1c23 4079198 KWEZCUZDFWMSED-UHFFFAOYSA-N 384.391 4.179 0 40 GIAB COc1cccc(-c2nnc(NC(=O)COc3ccc(Cl)cc3Cl)o2)c1 4276049 CYZWTZREMFQBRA-UHFFFAOYSA-N 394.214 4.070 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(N4CCOCC4)c23)CO1 5163226 ANRXBPIZCMEQAK-LJQANCHMSA-N 393.578 4.270 0 40 GIAB COc1cc2[nH]c(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2c(OC)c1OC 5348265 GNZOZZBQCMBUKA-XMHCIUCPSA-N 386.492 4.235 0 40 GIAB O=C(Cc1ccccc1F)Nc1nnc(SCc2ccc(F)cc2)s1 5578845 ZSIVIEORGPFAMI-UHFFFAOYSA-N 377.441 4.290 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(C)c1 5655842 NSVBGZVNPVMQLX-UHFFFAOYSA-N 396.270 4.479 0 40 GIAB O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 6434018 ZVWHDCFIFKPMCM-UHFFFAOYSA-N 390.480 4.079 0 40 GIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1nccs1 6606614 HSXYJABNIHBGEB-UHFFFAOYSA-N 390.468 4.316 0 40 GIAB COc1cccc(C(=O)c2cnc3sc(C(=O)NC4CCCCC4)c(C)n23)c1 6661597 ZNKRPBSDKSSWGN-UHFFFAOYSA-N 397.500 4.006 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(F)cc21 6738913 FHDIBSMZGHGXJA-UHFFFAOYSA-N 391.439 4.085 0 40 GIAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2C)ccc1O 6925050 JEKYBNHMSILYQO-NGYIFUPDSA-N 395.499 4.218 0 40 GIAB O=C([C@H](Sc1nncn1-c1cccc(Cl)c1)c1ccccc1)N1CCCC1 6979994 FXLBWVAMEHFCPO-GOSISDBHSA-N 398.919 4.377 0 40 GIAB COc1ccc(-c2nc(C(=O)OCc3cn4cc(Cl)ccc4n3)cs2)cc1 7320506 OCHCKOYQSXLUCM-UHFFFAOYSA-N 399.859 4.477 0 40 GIAB COc1ccc(OC)c(-c2csc(NC(=O)/C=C/c3ccccc3OC)n2)c1 7757756 FYNIUDHDZFGVAM-DHZHZOJOSA-N 396.468 4.488 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1 7807481 JWZCQWVVAMKNPL-INIZCTEOSA-N 386.517 4.298 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)cc1 8041419 MLMCYAFWUQTAEB-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1csc(NC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)n1 8328224 CROMXXZXEBJALP-UHFFFAOYSA-N 386.860 4.353 0 40 GIAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 8475114 CHXSSEXVRJCHLO-RTBURBONSA-N 396.874 4.073 0 40 GIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 8705136 KMDIYIYLBFYEOW-AWEZNQCLSA-N 394.924 4.286 0 40 GIAB O=C([C@H]1COc2ccccc2C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 10025371 XIMGYOSXCMUFSW-IAGOWNOFSA-N 378.497 4.254 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1c(F)cccc1Cl 10903395 RGYSCVFOQCDBSD-UHFFFAOYSA-N 385.870 4.200 0 40 GIAB Cc1nn([C@@H](C)CC(=O)N2CCc3onc(-c4ccccc4F)c3C2)c(C)c1C 12290783 XAGDRGRLGARKJA-ZDUSSCGKSA-N 396.466 4.138 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 12311522 DPSPPFUEFRRXDU-BPAFIMBUSA-N 392.467 4.336 0 40 GIAB COc1ccccc1-c1nnc2ccc(Oc3ccccc3Br)nn12 12408139 YSSNQMVBASLUAJ-UHFFFAOYSA-N 397.232 4.355 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 12424837 JIBQLMRLOLKJFA-JLTOFOAXSA-N 397.496 4.429 0 40 GIAB O=C(/C=C/c1cccc(Cl)c1Cl)N1CCN(c2ccc(O)cc2)CC1 12606542 JCLLCUKZXPNJBE-RUDMXATFSA-N 377.271 4.061 0 40 GIAB COC(=O)c1ccc(C)c(N[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12610151 ZQQYPZGBHAWFMQ-QGZVFWFLSA-N 395.503 4.211 0 40 GIAB CC(=O)c1cccc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)c1 12755418 YNPFHVWHYKFGDM-UHFFFAOYSA-N 380.469 4.414 0 40 GIAB C[C@H](NC(=O)N(C)CC(=O)Nc1cccc2ccccc12)c1ccc(F)c(F)c1 12767943 LHXLONARVBOLIW-AWEZNQCLSA-N 397.425 4.459 0 40 GIAB Cc1ccccc1-c1noc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)n1 12789988 XBODQSGSZKYABZ-UHFFFAOYSA-N 387.226 4.110 0 40 GIAB CC(C)c1noc([C@H](C)Sc2cc(C(=O)NC3CC3)c3ccccc3n2)n1 12987528 PDJPVLHKZDZWCR-LBPRGKRZSA-N 382.489 4.487 0 40 GIAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(CC(C)C)CO4)cc1OC 13689681 XBKKKPWMVZILAE-UHFFFAOYSA-N 395.455 4.285 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)NCCCc3ccco3)s2)cc1OC 13729493 MZZHUTADDDGNCQ-UHFFFAOYSA-N 386.473 4.091 0 40 GIAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nccc(O)n1 13945458 QGCGKZIKDJBECO-UHFFFAOYSA-N 381.844 4.495 0 40 GIAB CCOc1cc(C)c(S(=O)(=O)N2CCc3cc4cccc(C)c4nc32)cc1C 15842095 FZHVPQYBSIEFIJ-UHFFFAOYSA-N 396.512 4.310 0 40 GIAB Cc1ccc(C(=O)[C@@H]2C(c3ccc(C)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc1 15972829 IHPSCQSJANIJAV-OFVILXPXSA-N 396.446 4.384 0 40 GIAB CCOc1cc2c(cc1OCC)CN(Cc1nc(-c3ccc(F)cc3)no1)CC2 16418746 NKPILLGOSGNBAB-UHFFFAOYSA-N 397.450 4.231 0 40 GIAB C[C@H]1C[C@H](NC(=O)[C@@]2(C)CC2(Br)Br)CC(C)(C)C1 17077897 WSBIMAVZWQQWPS-OUJBWJOFSA-N 381.152 4.214 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1 19286835 XWYWLWSLTDDYOC-INIZCTEOSA-N 394.425 4.145 0 40 GIAB COc1ccccc1OCc1cc([C@@H]2CCN(CCCc3ccccc3)C2)n[nH]1 19696395 DHZYQEOSTBKWMS-HXUWFJFHSA-N 391.515 4.419 0 40 GIAB CCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21 19855189 LMXRGPUYKKSZPH-UHFFFAOYSA-N 378.295 4.039 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(Cl)cc1 20728470 UGQSIFZLNMHJTL-IBGZPJMESA-N 399.237 4.409 0 40 GIAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OC1(CCCC1)O2 21467244 UWLGWJGVHCNACG-XHSDSOJGSA-N 385.460 4.036 0 40 GIAB CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22511150 LBOMMNDTXHPHGR-XLIBHFEYSA-N 392.543 4.318 0 40 GIAB O=S(=O)(N[C@@H](c1ccccc1)c1ccccn1)c1cccc(C(F)(F)F)c1 23743870 LWOCWJLYNVTCRS-SFHVURJKSA-N 392.402 4.168 0 40 GIAB CC(C)C(=O)N1CCC(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CC1 24755827 VNBCDTQAFCBIHT-UHFFFAOYSA-N 388.895 4.111 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccsc1 25330725 VJLPNISJVQPCEZ-OAQYLSRUSA-N 390.512 4.120 0 40 GIAB COc1ccc(OC)c(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1 26395577 JDAIZQPFDGQGSO-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB Cc1c(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)oc2ccccc12 27742322 ZZZSHTHQJMLAGW-IBGZPJMESA-N 398.890 4.198 0 40 GIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(OC(F)(F)F)c1 31035014 GXHKASQSAYQQOJ-UHFFFAOYSA-N 378.354 4.472 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC[S@](=O)c2ccccc2)n1 32932512 SZKQOVPHYWDRBI-RUZDIDTESA-N 393.921 4.034 0 40 GIAB O=C(c1sc(=S)n2c1nc(O)c1cc(Cl)ccc12)N1CCCCC1 33251340 AFKZBHAERMSCRV-UHFFFAOYSA-N 379.894 4.264 0 40 GIAB COc1ccc(NC(=S)NC2C[C@@H]3CC[C@H](C2)N3Cc2cccs2)cc1 35310746 MWUPPZLEIZQOLF-ALOPSCKCSA-N 387.574 4.239 0 40 GIAB CCc1ccc(CC(=O)Nc2nnc(-c3cccc(Br)c3)o2)cc1 36681340 AEAUAVGLZXQCSV-UHFFFAOYSA-N 386.249 4.243 0 40 GIAB Cc1ccc(/C=C/C(=O)OCc2nc(-c3ccc(Br)cc3)no2)o1 44836618 RFKIQHDFNMCMFM-CMDGGOBGSA-N 389.205 4.157 0 40 GIAB C[C@@H](CNC(=O)Nc1cccc(OCc2cccnc2)c1)N(C)c1ccccc1 48235410 GGYMXXPLAYLIKE-SFHVURJKSA-N 390.487 4.307 0 40 GIAB O=C(Cc1cccc(F)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 48236884 JBZRFPWXCOSRJS-UHFFFAOYSA-N 385.826 4.263 0 40 GIAB Cc1c(C)c2ccc(OCC(=O)Nc3ccc4cc[nH]c4c3)c(C)c2oc1=O 49543720 NHCYGXXTHCDOLL-UHFFFAOYSA-N 376.412 4.217 0 40 GIAB biogenic C[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CCC[C@@H]1c1ccsc1 52804078 WKBHDOVBMYDMIV-XMSQKQJNSA-N 397.588 4.054 0 40 GIAB Cc1cc(C)n(C[C@@H](C)CNC(=O)Nc2cccnc2Oc2ccccc2)n1 58264443 OKGVSMZDPWLWFY-HNNXBMFYSA-N 379.464 4.145 0 40 GIAB Cc1cccc(-n2nc(-c3nc(-c4ccccc4)no3)c3ccccc3c2=O)c1 64949746 KHWURUZWXQZREL-UHFFFAOYSA-N 380.407 4.411 0 40 GIAB C[C@H](c1nc2ccccc2n1CC(=O)N(C)c1ccccc1)N1CCCCC1 76556425 ISWBVDAKALRTEK-GOSISDBHSA-N 376.504 4.246 0 40 GIAB CC(C)(C)C(=O)N1CSC[C@@H]1C(=O)NCc1ccc(Oc2ccccc2)cc1 78603377 IQUGNTQPGGZCSM-LJQANCHMSA-N 398.528 4.043 0 40 GIAB COCc1nc(N[C@H](C)CC[S@](C)=O)c2c(-c3ccccc3)csc2n1 78967846 CXUFWYVKLGEYEE-ZBSNKRKSSA-N 389.546 4.074 0 40 GIAB CCOc1ccc(NC(=O)N[C@@H]2c3ccccc3CC[C@H]2n2ccnc2)cc1F 79110596 QZAOMSCXYYMEKP-TZIWHRDSSA-N 394.450 4.471 0 40 GIAB O[C@H](Cn1c(-c2cscn2)nc2ccccc21)c1ccc(OC(F)F)cc1 84600239 ZOXJQFXYGLHQHO-QGZVFWFLSA-N 387.411 4.495 0 40 GIAB CN(Cc1ncc(C2CC2)o1)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 89364906 NVJRAFHADRGORY-CABCVRRESA-N 375.266 4.077 0 40 GIAB CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 95418741 CMMNHGRSMXXICH-BQYQJAHWSA-N 395.846 4.131 0 40 GIAB CC(C)c1sc(Br)nc1C(=O)N1CCO[C@H](c2ccccc2)C1 95474346 OBXLLWCNFYKIND-ZDUSSCGKSA-N 395.322 4.243 0 40 GIAB O=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)[C@H]1C[C@@H]1c1ccccc1Cl 95962177 AXJZNQPRYPETOV-KGLIPLIRSA-N 381.819 4.201 0 40 GIAB O=C1OC(c2ccccc2)=N/C1=C/c1ccc(OCc2cn3ccccc3n2)cc1 96924559 YGVABECDQLTOPC-KGENOOAVSA-N 395.418 4.258 0 40 GIAB CCOc1cc(/C=C2/N=C(c3cccc(OC(F)F)c3)OC2=O)ccc1OC 97987484 SZRJGUGPCLWDKC-OQLLNIDSSA-N 389.354 4.040 0 40 GIAB Cc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211533 VUDDWTITWUZTSG-UHFFFAOYSA-N 394.906 4.391 0 40 GIAB CC(C)(C)C1=C(C(C)(C)C)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]12)n1c(=O)n(-c2ccccc2)c(=O)n13 101050347 QWJVBFWPNLITRW-WNRNVDISSA-N 391.515 4.101 0 40 GIAB O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2ccc(-c3cccc(Cl)c3)o2)C1 107827500 ITNXJIBASHZLOR-RDJZCZTQSA-N 380.875 4.381 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C1 118925733 AGKUVCXEPCJNMJ-LSXNRQBNSA-N 376.537 4.138 0 40 GIAB Cc1cc2ncc(CCCNC(=O)c3ccc(-c4ccsc4)cc3)cn2n1 207994916 TYRWDARAADFGCG-UHFFFAOYSA-N 376.485 4.129 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)cc1Cl 208281738 FLQSXTXBOJQSBN-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB CCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 217480099 YTTXJKBVSCFJAW-HNNXBMFYSA-N 390.505 4.026 0 40 GIAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(O)c(Br)c2)S1 222582015 BIWQGFPRHSJLBX-JQAFLVLXSA-N 390.306 4.139 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 222824808 HRBFIFKJMNGFGF-NSHDSACASA-N 389.864 4.273 0 40 GIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 222840561 WBCZZZNUXTYNGA-VQTJNVASSA-N 380.492 4.392 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSc1ccccc1 222948153 KTLYIZZYENJJMN-GOSISDBHSA-N 384.545 4.112 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223006754 HLIIJTLLEBOERE-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(Cc2ccccc2F)CC1 223086462 IEPVSSLLOMGAQQ-UHFFFAOYSA-N 396.491 4.195 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223140184 GJBDFBCUHKGNSM-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1 223179008 LLUCFYWNIQBKHF-OAQYLSRUSA-N 396.531 4.096 0 40 GIAB CCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223424608 SQZOBHNLZCFPPA-DENIHFKCSA-N 380.532 4.260 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224161493 AZLSFZGMPSOMRX-OAQYLSRUSA-N 394.559 4.426 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225093301 HUVYYAIETQMQEA-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC 225369594 KMPZYDSFTAWTBE-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 225457784 PAHCFRVJYQAQSV-CTNGQTDRSA-N 396.531 4.096 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCCC3)cc2)CCC[C@@H](C)C1 225636299 FMZGUASSJJPGDG-XXBNENTESA-N 388.552 4.475 0 40 GIAB CCO[C@@]1(C(=O)Nc2ccc(OCC(C)C)c(C(=O)OC)c2)CCC[C@@H](C)C1 225831541 GQNLEWOLLQWNRV-ZHRRBRCNSA-N 391.508 4.432 0 40 GIAB CN(c1cc(C(=O)Nc2cccc3ccccc23)ccc1Cl)S(C)(=O)=O 225973221 QZYMZVXJEDRTLZ-UHFFFAOYSA-N 388.876 4.141 0 40 GIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)cc1 242687164 CWDFYUZIHWMSFY-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB CC(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)C3CC3)cc2N1 248199298 UANALBWSDMPHNO-IMJJTQAJSA-N 384.446 4.290 0 40 GIAB CCN1Cc2c(-c3ccccc3)ncn2[C@]2(CCCN(Cc3cccs3)C2)C1 306134899 OBBPOBKWEQMRPP-HSZRJFAPSA-N 392.572 4.438 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1cnn(C[C@H]2CCCCO2)c1 390825961 UJOVUDIKOUDZRB-GOSISDBHSA-N 379.460 4.256 0 40 GIAB Cc1cc2nc3s/c(=C\c4cc(Cl)c(O)c(Cl)c4)c(=O)n3c2cc1C 409389888 CUAVEDHXUBZFMN-CHHVJCJISA-N 391.279 4.086 0 40 GIAB CCn1c(CN2CCC[C@@](C)(c3ccccc3)C2)nc2cc(C(=O)O)ccc21 517036232 ZICIBHRABVKKQB-HSZRJFAPSA-N 377.488 4.308 0 40 GIAB CN1C(=O)c2ccc(Cl)cc2N[C@@]12CCN(Cc1ccccc1)C1(CC1)C2 563144934 ULECVVOJEBVACX-QFIPXVFZSA-N 381.907 4.362 0 40 GIAB CCc1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3ccn(C)n3)cs2)cc1 585295408 YLCQYQJOFWJKPC-LJQANCHMSA-N 395.532 4.028 0 40 GIAB CN(C)Cc1ccnc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1 674000374 STVLEOYLACYGHS-UHFFFAOYSA-N 397.482 4.248 0 40 GIAB C[C@@H](NC(=O)N1CCC2(C=Cc3ccccc3O2)CC1)[C@@H]1COc2ccccc21 1548449242 WXFCLZJVDLEBTJ-XLIONFOSSA-N 390.483 4.201 0 40 GIAB CN(c1ccccn1)C1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 1889186962 CIZQZEGTVTVVDL-UHFFFAOYSA-N 378.398 4.233 0 40 GIAB COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1 646791 IREBCVDZEQGLCK-UHFFFAOYSA-N 383.469 4.226 0 40 GIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCCCC4)c23)C1 781904 KWHQODFKSGEXLK-CYBMUJFWSA-N 375.563 4.311 0 40 GIAB Cc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 936117 KAKMSGJCWWDODP-INIZCTEOSA-N 398.347 4.194 0 40 GIAB COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)c1 1102091 UNDZPVFJLYRQAF-UHFFFAOYSA-N 395.484 4.295 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(N)=O)c23)C1 1326320 JFBTUTLHWCNQGS-NSHDSACASA-N 375.563 4.297 0 40 GIAB CC[C@@H](C)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2348965 RFFRJJXDBCJSKU-GFCCVEGCSA-N 393.878 4.338 0 40 GIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NC1CC1 2639682 IMIYYPSTFKHIFF-UHFFFAOYSA-N 394.858 4.299 0 40 GIAB C[C@H](SC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2711459 XRJKAOVBPWYOQB-ZDUSSCGKSA-N 380.922 4.195 0 40 GIAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(C(F)(F)F)cc1 2726492 DKTVWQRNTQOBHU-JTQLQIEISA-N 394.374 4.499 0 40 GIAB COc1cc(/C=C2\N=C(c3ccco3)OC2=O)ccc1OCc1cccc(F)c1 2746481 IGJFMQRPARUAFG-BOPFTXTBSA-N 393.370 4.351 0 40 GIAB O=C(NC(=S)N(CCO)c1ccccc1)c1sc2ccccc2c1Cl 3292963 WBZPCZXSFRMWJC-UHFFFAOYSA-N 390.917 4.068 0 40 GIAB O=C(c1ccc(N2CCCC2=O)cc1)N(Cc1ccco1)Cc1cccs1 3331020 YHWHGWJXNYJLFC-UHFFFAOYSA-N 380.469 4.311 0 40 GIAB CC1=C(C(=O)O[C@H]2CCC[C@H](C)C2)[C@@H](c2ccccc2Cl)NC(=O)N1C 4109008 AHRWKYDRIZUOFZ-XAYKYTGQSA-N 376.884 4.432 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCCC1 4177959 KHWNHQHXXRCZIM-TZMCWYRMSA-N 384.427 4.231 0 40 GIAB O=C1S[C@H](Nc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 4739675 WSUMQLWJIYKJQR-AWEZNQCLSA-N 377.263 4.083 0 40 GIAB COc1ccc(CNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 4979993 CHGWXKCKEMNECJ-UHFFFAOYSA-N 395.459 4.473 0 40 GIAB Cc1c(CC(=O)NC2CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 5351222 JLKBWIBBWACTAF-UHFFFAOYSA-N 391.398 4.475 0 40 GIAB COc1ccc(-c2nnc(NC(=O)Cc3cccc4ccccc34)o2)cc1OC 5372485 RHAKQAAZQVZHFJ-UHFFFAOYSA-N 389.411 4.088 0 40 GIAB COc1cccc(-c2nc(CSc3nnc(-c4ccco4)n3C)cs2)c1 5864785 UTTOTPDWMJAPDX-UHFFFAOYSA-N 384.486 4.500 0 40 GIAB COCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 6323399 VFHRIGBVKQYROP-SDNWHVSQSA-N 380.488 4.012 0 40 GIAB Cc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3=O)c2c1 6624482 HHGCDXBWXWVDDD-QFIPXVFZSA-N 389.499 4.064 0 40 GIAB biogenic COc1ccc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cc1Br 6846826 YHLGGNGKEOPJCD-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB COc1ccccc1Nc1nc2ccc(C(=O)c3ccccc3)cc2n2cnnc12 6901574 YANBXGJKSOMAPA-UHFFFAOYSA-N 395.422 4.261 0 40 GIAB CC(C)n1c(S[C@@H](C)C(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O 7236830 ADAQOANFKRRFRA-INIZCTEOSA-N 395.528 4.117 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)c3cccc(N4CCCC4=O)c3)o2)cc1 7454518 ASHCXGBMXUPFPD-UHFFFAOYSA-N 393.468 4.147 0 40 GIAB Cn1nnnc1SCCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 7540494 UUKWEDMDXLQKIF-UHFFFAOYSA-N 398.319 4.049 0 40 GIAB Cc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 7670569 CZCRVCQVWQAWEI-INIZCTEOSA-N 382.485 4.196 0 40 GIAB CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1 8254092 NXWVAFQVSDPCSP-UHFFFAOYSA-N 390.896 4.315 0 40 GIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)o2)cc1 8844565 BWNLEDDHNRJEBQ-UHFFFAOYSA-N 382.485 4.391 0 40 GIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(OCc2ccccc2)cc1 9218000 YCTPJSKOYMQPFZ-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB CCn1nnc2cc(C(=O)N3CCc4sccc4[C@H]3c3cccs3)ccc21 9513206 DLTOTBFPDWHTEW-IBGZPJMESA-N 394.525 4.362 0 40 GIAB CCOc1ccccc1NC(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10660194 TXXBLDQZEXBNNL-UHFFFAOYSA-N 388.471 4.469 0 40 GIAB Cc1ccc(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)c(C)c1 11667189 UZOSSFRQZNDRPR-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB C[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCO2 12185647 KVHANYNAKMMDJV-GOSISDBHSA-N 375.468 4.465 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3cccc(OCc4cccnc4)c3)CC2)cc1 12293091 RZTIRMSVSYACDO-UHFFFAOYSA-N 388.511 4.453 0 40 GIAB Cc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@H](O)c3ccc(Cl)cc3)CC1)O2 12329817 PNAIPXYJYHICDW-PMACEKPBSA-N 387.907 4.033 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1 12522461 ZPXYNDHXWWXOBL-UHFFFAOYSA-N 378.432 4.065 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 12780267 MTKPLGCFCAGPLJ-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C(N[C@@H]1CCOc2ccccc21)c1cc(-c2ccco2)nn1-c1ccccc1 12895039 PWCYMGLUDCCQCQ-GOSISDBHSA-N 385.423 4.386 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C3C4CC5CC(C4)CC3C5)s2)cc1 13944165 QJWXDUOYBLKOBS-UHFFFAOYSA-N 383.517 4.148 0 40 GIAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)/C=C/c1cccs1 14020671 BFNKJXBHSMVHRM-FNORWQNLSA-N 376.894 4.333 0 40 GIAB Cc1nc(Nc2nc(C)c3cc4c(cc3n2)CCC4)[nH]c(=O)c1CCC(C)C 14165333 AJESBEYIKSVVDV-UHFFFAOYSA-N 377.492 4.151 0 40 GIAB CCCCCc1nnc(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)s1 18083348 DYUPAJSXRROLBG-UHFFFAOYSA-N 392.912 4.303 0 40 GIAB O=C1O[C@H](C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)Cc2ccccc21 18702327 RCRBNYIKZWLXTH-SFHVURJKSA-N 390.420 4.277 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@H](C)O3)c(OC)c1 19498121 OTMGMGZQQUDIHG-KKSFZXQISA-N 395.499 4.324 0 40 GIAB Cc1c(-c2csc(NC(=O)c3ccccc3CN3CCCCC3)n2)cnn1C 19654731 LGBZYBSUKDSAJW-UHFFFAOYSA-N 395.532 4.090 0 40 GIAB CN(C)CCC1CCN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1 19666734 WCTZABNGHLJISO-UHFFFAOYSA-N 388.515 4.101 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1cccc(Cn2cncn2)c1 19718659 FSYPPAPJWKCCNN-UHFFFAOYSA-N 377.835 4.089 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 20837012 RNWXLWCFZZDCHQ-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1ccc(SCC(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1 22290994 KUGZXLXVPKCFPG-UHFFFAOYSA-N 375.563 4.414 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(OCc3csc(C)n3)cc2)c(C)c1 24970987 YIEBQMSBXQSEIU-UHFFFAOYSA-N 396.468 4.378 0 40 GIAB C[C@H](N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(Cl)cc1Cl 30282943 PRXSLNLPJIDJFU-IFXJQAMLSA-N 393.314 4.244 0 40 GIAB NC(=O)c1ccc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1 30854110 WVQRVPAWBXPMOR-UHFFFAOYSA-N 392.480 4.209 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)c1 33088979 LQHXPZCHBUYVKX-UHFFFAOYSA-N 397.272 4.189 0 40 GIAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3cc(C)n(C(C)C)n3)c12 36616572 HYUYZKXCUMYVKG-UHFFFAOYSA-N 394.504 4.343 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 38678231 NIOPZHMEZUIZNZ-UHFFFAOYSA-N 377.488 4.339 0 40 GIAB C[C@H](NC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccncc1 40130207 LZCZYWOAAXRILR-HNNXBMFYSA-N 394.858 4.222 0 40 GIAB CCCCCOc1ccc(C)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 41092038 LIONEQNCTGWWLC-UHFFFAOYSA-N 377.462 4.063 0 40 GIAB COc1ccc2c(CC(=O)Nc3nc(CN4CCCCC4)cs3)coc2c1 42051253 FRRUXVHNGZWCPN-UHFFFAOYSA-N 385.489 4.065 0 40 GIAB CC(=O)Nc1ccc(NC(=O)NCCOc2cccc(C)c2)c(C(F)(F)F)c1 43950249 HAPMAQOCHXGCCI-UHFFFAOYSA-N 395.381 4.173 0 40 GIAB COc1ccc(NC(=O)NCCSCc2ccccc2)cc1OC(F)F 43995060 ARYJQVHMVONTLT-UHFFFAOYSA-N 382.432 4.352 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCOc1ccc(F)c(Cl)c1 48300535 IOUXIAZGXQLAAT-UHFFFAOYSA-N 387.842 4.092 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CCCN2Cc2nc(-c3ccccc3)oc2C)cc1 48374058 UMPWWHACJHJLFW-NRFANRHFSA-N 391.471 4.262 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H](C)c1nnc2ccccn12 50295157 XDTMBWFCVYUICH-GFCCVEGCSA-N 397.891 4.306 0 40 GIAB CCCc1noc(CCCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)n1 56308713 WGJQVORBGUVVJW-UHFFFAOYSA-N 378.476 4.142 0 40 GIAB CN(Cc1ccc(Br)s1)CN1C[C@H](c2cccc(F)c2)CC1=O 58177862 UUKVRSQRAODERH-CYBMUJFWSA-N 397.313 4.055 0 40 GIAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccccc1 67292730 PYSNWINQVGDDEX-JOGXUEJDSA-N 382.847 4.227 0 40 GIAB COc1ccccc1CN1CCC[C@@H]([C@H](NC(=O)CC(C)C)c2ccccn2)C1 72330380 OWBSAKCTQZGDKT-YKSBVNFPSA-N 395.547 4.206 0 40 GIAB O=S(=O)(c1ccccc1Br)N1CCC(c2ccsc2)CC1 77103837 HZYLEZOJESWAAX-UHFFFAOYSA-N 386.336 4.079 0 40 GIAB Cc1cc(C)n(-c2ccc(NC(=O)N[C@H]3C[C@@H]3c3cccc(F)c3)cc2F)n1 84105054 RRYWQPJYQCYHKV-MJGOQNOKSA-N 382.414 4.445 0 40 GIAB FC(F)(F)c1cc(Oc2cccc(-c3nnco3)c2)nc(-c2ccncc2)n1 84374585 COPLLEYWOUQZSF-UHFFFAOYSA-N 385.305 4.400 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(n1)CCCC2)c1noc(-c2ccc(Cl)cc2)n1 89913712 FRKUSBNBCDRKPK-GFCCVEGCSA-N 382.851 4.155 0 40 GIAB O=S(=O)(Nc1ccccc1[C@H](O)C(F)(F)F)c1cccc(C(F)(F)F)c1 95464662 GPCREVUYDJSCFW-ZDUSSCGKSA-N 399.312 4.102 0 40 GIAB CCCOc1c(Cl)cc(C(=O)Nc2cc(CN(C)C)ccn2)cc1OCC 95963629 ISRRMDUYHKKJFF-UHFFFAOYSA-N 391.899 4.236 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CCC(Oc2ncccc2Cl)CC1 96096881 SAIGSVRTTHBRSQ-UHFFFAOYSA-N 380.872 4.036 0 40 GIAB Cc1cc2nc(CO[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]3F)[nH]c2cc1C 96112336 KVKLTXXMQYSFHZ-XLIONFOSSA-N 389.421 4.197 0 40 GIAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2ccc(Br)cc2)CC1 100809336 LZNQEZBYVGBLEX-IYBDPMFKSA-N 383.330 4.375 0 40 GIAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(O)C[C@H](C)CC2=N1 102579369 MWXWKTVPIOMNCU-LRTDBIEQSA-N 389.455 4.480 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219381287 CQSKEZYFKNWTKQ-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB COc1ccc(-n2ccc([C@H]3[C@H](c4ccccn4)N=C4S[C@@H](C)CN43)c2)cc1 222637689 XXXCVYINRMRJNP-JHVJFLLYSA-N 390.512 4.470 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Br)s1 222814462 VCEGRQBPLDHFSP-ZIAGYGMSSA-N 382.352 4.287 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225132648 AKUIZUYFHQKZRK-SFTDATJTSA-N 394.559 4.486 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@@H](C)c2ccc(OC)cc2)ccc1Cl 225464620 WGXABQJGQWPANW-NSHDSACASA-N 378.881 4.183 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 225527684 GNVUDGXEYLLUAH-DENIHFKCSA-N 380.532 4.260 0 40 GIAB CCSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1 225810237 ROEMLQMIRXCRHM-UHFFFAOYSA-N 396.969 4.154 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 243723004 PPBCBILSUZVHPR-CYBMUJFWSA-N 396.796 4.028 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1C 408669362 GPDBHWXBAKAXRM-LVXYXVKQSA-N 390.483 4.481 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1OC 409380442 DMSNULVIQOIPCN-CSKARUKUSA-N 381.350 4.383 0 40 GIAB O=C(Nc1nnc(-c2c(Cl)cccc2Cl)s1)[C@H]1CCCN1C1CC1 530031171 BECMYXUJEWDZQF-GFCCVEGCSA-N 383.304 4.077 0 40 GIAB CC1(C)C[C@@H](SCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)CO1 596339088 PQEGYCUXVKCPKV-CQSZACIVSA-N 383.560 4.014 0 40 GIAB COc1ccc([C@H](NC(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)C(C)C)cc1 1565519814 IKAJZSOJQKSGBW-CEMLEFRQSA-N 387.568 4.298 0 40 GIAB biogenic COc1ccc(CC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1 1615158042 PTJZYZKSVCBQMP-GCJKJVERSA-N 396.506 4.283 0 40 GIAB COc1cccc(Cn2c(=O)n3nc(-c4ccc(C)cc4)nc3c3ccccc32)c1 1889299848 HQHSLHHEZUPIOP-UHFFFAOYSA-N 396.450 4.077 0 40 GIAB Cc1cc(=O)oc2c3c(ccc12)OC(=O)/C3=C\c1ccc(Br)cc1 1088400 MPXRLOOLTXJEIT-ZROIWOOFSA-N 383.197 4.324 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C)cccc2C)ccc1Cl 3329094 SALHHZLQBIRRQJ-UHFFFAOYSA-N 394.924 4.240 0 40 GIAB CN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1 3542380 GOQXDLARPKYRMW-UHFFFAOYSA-N 390.468 4.282 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1c[nH]c2ccccc12 4138541 FSJRMTPJZLCRJL-UHFFFAOYSA-N 395.463 4.316 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)([C@@H](C)C(=O)c3ccccc3)c3ccccc32)cc1 4555145 OODZZHOFDHQZKG-AVRWGWEMSA-N 385.463 4.248 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)(C)C)cc2)NC(=S)N1 4616532 FKZYJXLSCPSDHL-LJQANCHMSA-N 379.529 4.416 0 40 GIAB O=C(NCCO)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 4778158 YWIYQYGUXYKPEO-UHFFFAOYSA-N 384.439 4.078 0 40 GIAB Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1 5269238 DTWMOZOGLJHBEJ-UHFFFAOYSA-N 383.451 4.314 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2 5405868 FNNRSGJEAIONQZ-GOSISDBHSA-N 377.387 4.186 0 40 GIAB COc1ccccc1[C@@H]1c2cc3c(cc2O[C@@](C)(N2CCCC2)[C@H]1C)OCO3 5765757 FAZGJJUOWJTADB-WADWEFIESA-N 381.472 4.396 0 40 GIAB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 6050419 AEBGYMQCDFOXHA-LJQANCHMSA-N 382.485 4.223 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1Br 6090821 KQJKXOIKEDZODA-UHFFFAOYSA-N 381.226 4.459 0 40 GIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 6328357 WEQLOOLIUZPMPV-UHFFFAOYSA-N 397.452 4.456 0 40 GIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 6649532 LJKQKERCVDYWGG-LBPRGKRZSA-N 393.270 4.384 0 40 GIAB CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 6708206 RPFZVBDJCWFMEZ-UHFFFAOYSA-N 389.908 4.451 0 40 GIAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)OCC)C1=O 6942519 JBDRKJIKOGVQDN-PDGQHHTCSA-N 399.468 4.228 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(F)cc2)cc1 7247578 ZMFARSKMPRACGB-UHFFFAOYSA-N 378.403 4.017 0 40 GIAB CN(Cc1cccs1)C(=O)COC(=O)C(c1ccccc1)c1ccccc1 7481916 PXVUSEFJZVMHCR-UHFFFAOYSA-N 379.481 4.082 0 40 GIAB Cc1cccc(NC(=O)Cc2nc(-c3cccc(N4CCCC4=O)c3)cs2)c1 8297009 FCFGDPMPDMSNCS-UHFFFAOYSA-N 391.496 4.427 0 40 GIAB O=C(Cn1cnc2sc3c(c2c1=O)CCC3)c1ccc(Cl)c(Cl)c1 8547393 GANRBFXNEZGZDK-UHFFFAOYSA-N 379.268 4.136 0 40 GIAB O=C(Cc1csc(-c2cccs2)n1)NCc1ccc(OC(F)F)cc1 11513358 GVSCVLOQKBQPIN-UHFFFAOYSA-N 380.441 4.332 0 40 GIAB Cc1c(-c2cccs2)n[nH]c1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1 12147200 IHKVSYVNGUXGTK-UHFFFAOYSA-N 381.436 4.083 0 40 GIAB Cn1/c(=N\C(=O)c2ccc(Br)cc2)sc2cccc(Cl)c21 12180815 MUGUBZLBYJLMFI-OBGWFSINSA-N 381.682 4.397 0 40 GIAB CCn1/c(=N\C(=O)c2cccc(F)c2)sc2cc(Br)ccc21 12180838 WMLBCAPHOAZICT-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB C[C@H](NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2 12798956 PORRPOKGVJVIIZ-SYTKJHMZSA-N 379.291 4.202 0 40 GIAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl 12886093 ZECWHCHJVXBQLU-UHFFFAOYSA-N 378.875 4.140 0 40 GIAB O=C(/C=C/c1ccccc1Br)NCc1cccc(NC(=O)C2CC2)c1 12887480 KLPWQTWFQJDBFP-ZHACJKMWSA-N 399.288 4.127 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)c1 12887569 RWXHKKWNCBFZHV-GOSISDBHSA-N 375.852 4.100 0 40 GIAB CN(CN1C(=O)CC2(CCCC2)C1=O)[C@H](c1ccccc1)c1ccc(F)cc1 12944016 MMUSMFQDOAXKGC-OAQYLSRUSA-N 380.463 4.124 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)Nc1ccccc1C(=O)NC1CC1 13018893 PBFOETCRDUPYKB-CSKARUKUSA-N 391.290 4.055 0 40 GIAB O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 13108955 YNOKKGMRQZMPDA-UHFFFAOYSA-N 384.907 4.197 0 40 GIAB O=C(CSCC(=O)Nc1ccccc1F)Nc1ccc(Cl)c(Cl)c1 15411460 QNNOTCGUCQLIQF-UHFFFAOYSA-N 387.263 4.443 0 40 GIAB CCOc1ccc(OCCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 16506623 HOAHFMLETBOVIO-UHFFFAOYSA-N 396.531 4.157 0 40 GIAB C[C@H]1CN(C(=O)CSc2nc3ccccc3nc2-c2ccccc2)C[C@@H](C)O1 16609428 YFIDFBSAOVEHNW-IYBDPMFKSA-N 393.512 4.025 0 40 GIAB Cc1cc(-c2cnc(C)nc2-c2ccc(CNC(=O)[C@@H]3CC=CCC3)cc2)on1 19123791 SEMJAUBFQZUPFU-LJQANCHMSA-N 388.471 4.388 0 40 GIAB Cc1ncc(CN2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)s1 19704264 IYLZDSPPHZGMSQ-AWEZNQCLSA-N 388.924 4.397 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(C(=O)c3cccnc3)[C@H](c3ccccc3)C[C@@]21C 19713496 JRVQUXOPPWJHPO-FIXSFTCYSA-N 391.515 4.219 0 40 GIAB CCn1ccc(NC(=O)CC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1 19748902 KBMXHAIQKFLBMX-UHFFFAOYSA-N 394.441 4.163 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(Cl)cc4)cnn3c2C)cc1 19817005 HSCOCEUCQHSLLJ-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB COCc1cc(C)nc2c1C(=O)N[C@H](C1CCCCC1)N2Cc1ccccc1 19932974 TXZFLQIVEQDSRP-NRFANRHFSA-N 379.504 4.193 0 40 GIAB CCc1n[nH]c(SCc2ccc(NC(=O)CSc3ccccc3)cc2)n1 20611446 OFKVQCLYRDQPKO-UHFFFAOYSA-N 384.530 4.390 0 40 GIAB CC(=O)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 20968926 PTVOGXZFEJEQST-UHFFFAOYSA-N 390.262 4.090 0 40 GIAB CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21 27822869 PSAHGTUFCUUCLC-UHFFFAOYSA-N 378.881 4.414 0 40 GIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)OCc1nc(C(C)C)no1 29021407 HOOHYBXIFRRCBM-UHFFFAOYSA-N 390.490 4.099 0 40 GIAB COc1ccc(C(=O)N[C@@H](C(=O)N[C@H](C)c2cc(C)sc2C)C(C)C)cc1 31951648 FMTYSWRGCSWYJT-AUUYWEPGSA-N 388.533 4.005 0 40 GIAB COc1cccc(C(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)c1 32524900 JFEMUMOYCWRVNG-UHFFFAOYSA-N 397.906 4.482 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2cccc(Cl)c2)n1 32623298 LLXMVRBAOUGVNC-HNNXBMFYSA-N 375.787 4.325 0 40 GIAB Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(C(=O)NC4CC4)cc3)n2)o1 32765672 BFWJFBQPCXESIQ-VZUCSPMQSA-N 393.468 4.256 0 40 GIAB COc1ccccc1[C@H](C)N(C)C(=O)COc1ccc(F)cc1Br 32796590 DVVIDSYXXKDWNK-LBPRGKRZSA-N 396.256 4.195 0 40 GIAB C[C@H](C(=O)Nc1ccccc1OC(F)F)N1CCC(c2ccc(O)cc2)CC1 32891650 OMOBYOKUKHSHOM-CQSZACIVSA-N 390.430 4.200 0 40 GIAB CCC[C@H](CNC(=O)CSCCC(=O)OC)c1ccc(Cl)cc1Cl 32910034 ICXCDDQKVZFQTH-GFCCVEGCSA-N 392.348 4.290 0 40 GIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(Cl)c1N1CCCC1 33899585 MWQCZAODYPSGCR-VAWYXSNFSA-N 385.920 4.467 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccccc1COc1ccccc1 36747734 YSPMSOUGAVTWCP-GAJHUEQPSA-N 389.451 4.110 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)C1CCCCC1)c1cccc(C(F)(F)F)c1 40116293 CKNYZNCOKSAOTH-KBXCAEBGSA-N 396.453 4.454 0 40 GIAB CCCCn1nc(C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2c1=O 40159509 LXLJFETXKDSYKQ-UHFFFAOYSA-N 385.851 4.111 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)NCc2ccc(OC(F)F)cc2)cc1 43674979 UJBRYUMPTNMMCH-UHFFFAOYSA-N 377.391 4.204 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)CSc1nc2cc(Cl)ccc2n1C 48354935 HHUQTRLYCHCCPG-UHFFFAOYSA-N 377.872 4.117 0 40 GIAB COc1ccccc1-c1noc(-c2nnn(-c3cccc(SC)c3)c2C)n1 49001920 BAYIUZFUDPSGDX-UHFFFAOYSA-N 379.445 4.023 0 40 GIAB CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4ccccc43)[nH]2)CC1 53775391 CWAFGRXVIRBHPM-UHFFFAOYSA-N 393.487 4.450 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 57525457 DIFODPPUMDPKIG-UHFFFAOYSA-N 375.852 4.442 0 40 GIAB Cc1cc(C)c(C(=O)N2[C@@H](C(=O)O)COC23CCC(C(C)(C)C)CC3)c(C)c1 71980549 YNCWWTXKEHUANF-FRIYVGAWSA-N 387.520 4.470 0 40 GIAB CC(C)c1nccn1-c1nccnc1[C@@H]1CCCN(CCc2ccccc2)C1 72350546 BBCSDRMLUBUTCC-HXUWFJFHSA-N 375.520 4.208 0 40 GIAB O=S(=O)(N[C@H](c1cccs1)C1CCCC1)c1cnn(-c2ccccc2)c1 78710571 UYAUSKGIFTUAOI-IBGZPJMESA-N 387.530 4.144 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(CO)c(F)c1 84019845 LYONMZBKEUZOPJ-UHFFFAOYSA-N 392.789 4.004 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccnc1SC1CCCC1 84691715 OLMDWVKQGGUUMU-GJZGRUSLSA-N 376.522 4.063 0 40 GIAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(F)cc21 85346587 HDCIDCSLQRDLNE-UHFFFAOYSA-N 391.439 4.139 0 40 GIAB CN(Cc1ncc(C2CC2)o1)C(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 89364907 NVJRAFHADRGORY-LSDHHAIUSA-N 375.266 4.077 0 40 GIAB COc1cccc2sc(OC3CN(C(=O)Nc4ccccc4Cl)C3)nc12 90594319 QEZMGXAKTVMKHT-UHFFFAOYSA-N 389.864 4.253 0 40 GIAB O=C(CC[C@@H]1CCCCO1)N1CCC(c2nc(-c3ccncc3)cs2)CC1 95957423 OKRNYZIBVIPAEX-SFHVURJKSA-N 385.533 4.260 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccccc2F)S1 96117183 ZRPUKCOFTWGUIW-LRDDRELGSA-N 375.469 4.332 0 40 GIAB CCOc1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4ccsc4)o3)C2)cc1 96119060 ICXQVEYAYXIMDZ-INIZCTEOSA-N 397.500 4.146 0 40 GIAB Cc1ccccc1N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)c2ccccc2C1=O 96669499 GIWHQCPCQIUQEI-XSFVSMFZSA-N 383.403 4.421 0 40 GIAB CN1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccccc2)C1 96797747 JQCCULMYXWDYBF-QGZVFWFLSA-N 379.382 4.106 0 40 GIAB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@H]2Nc3ccccc3N(C)[C@@H]2O1 100474136 DZCIUYJBFWBQJD-KFHOKMDASA-N 382.504 4.305 0 40 GIAB CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cc2ccccc2o1 101664646 NGRSBMAHIWGOIA-UHFFFAOYSA-N 376.412 4.113 0 40 GIAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCC[C@@H](C)C3)c(O)n2n1 102878982 SBKVRWLEOAJXDC-IAQYHMDHSA-N 376.913 4.280 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 104883227 FSPBBXIGEMEVQI-QZNMPKTDSA-N 395.499 4.312 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219360037 YBKNTIADHQUHBX-WOJBJXKFSA-N 399.487 4.280 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCC(C)C 223052918 HYPBZQOWYSXDBU-QFIPXVFZSA-N 380.532 4.199 0 40 GIAB Cc1nc(NC(=S)NCc2ccc(F)cc2)c(Br)cc1Cl 223945819 QDIPMLSECFENFF-UHFFFAOYSA-N 388.693 4.432 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224632596 KJQAJUVIBVFMQV-LJQANCHMSA-N 398.572 4.172 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc(C)c1Cl 225043152 DXIURMLTEAISIO-GFCCVEGCSA-N 390.892 4.276 0 40 GIAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225622763 YFAJEDPUKLLQKO-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225692772 GEKFLSCAGRMPAL-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CCOc1cc(NC(=O)c2ccccc2Br)cc2sc(N)nc12 226309921 GRTFPWKTBCZUBF-UHFFFAOYSA-N 392.278 4.292 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)c1 408646972 RRDHCCWQOLFHOC-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB COCC1(O)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 536181580 VSARTSGSJIVNOB-UHFFFAOYSA-N 389.486 4.350 0 40 GIAB CC[C@H](Cc1nc([C@@H]2CC(=O)N(c3ccccc3)C2)no1)c1ccc(OC)cc1 545711559 LRGKYECIYLRZQO-SJLPKXTDSA-N 391.471 4.335 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@H](n4c(C)nc5ccccc54)C3)oc12 575615687 FMDAHUOELRDDEP-INIZCTEOSA-N 375.428 4.187 0 40 GIAB O=C(c1cccc(Oc2ccc(Cl)cc2)n1)N1CCOC[C@H]1CC(F)F 606443330 XUSDREIXGJWEDD-CYBMUJFWSA-N 382.794 4.024 0 40 GIAB COc1cccnc1-c1nc(-c2cccc(NC(=O)c3ccccc3F)c2)no1 1615610502 JYTMKCZGJFDHJM-UHFFFAOYSA-N 390.374 4.199 0 40 GIAB Cc1cc(C(=O)N2CCC[C@@H](COc3ncccc3C(F)(F)F)C2)c(C)o1 1775995053 SLFPIHSYGZHFAH-CQSZACIVSA-N 382.382 4.241 0 40 GIAB O=C(Nc1cccc(Cl)c1)C1=NO[C@]2(CCCN(CC3CCCCC3)C2)C1 2055835202 HFRRPUFEZPVVRI-OAQYLSRUSA-N 389.927 4.470 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c(Cl)c1 804990 CANNKRCAMANOPI-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB COC(=O)c1c(NC(=O)CCCOc2ccccc2)sc2c1CC[C@@H](C)C2 1748078 VSRHSJGGPVQTGJ-CQSZACIVSA-N 387.501 4.457 0 40 GIAB COc1ccc(-c2nsc(SCC(=O)Nc3cccc(F)c3)n2)cc1 3007368 LYPHTWULXAGFDU-UHFFFAOYSA-N 375.450 4.084 0 40 GIAB COc1ccccc1CNC(=O)c1sc(=S)n(CCc2ccccc2)c1N 3018644 CUEGGNKOGSHENU-UHFFFAOYSA-N 399.541 4.043 0 40 GIAB O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1 3118594 AEVYLJIUBXCPPJ-UHFFFAOYSA-N 393.240 4.236 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)c1 3245526 DJXFEISWAKOFJD-LBPRGKRZSA-N 379.334 4.092 0 40 GIAB COc1cccc(/C=C2\N=C(c3ccc(C(F)(F)F)cc3)OC2=O)c1OC 3362812 YBFLFXVBWBHGOR-UVTDQMKNSA-N 377.318 4.067 0 40 GIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC1CCCC1 3465292 RRLVTTUUKSBFEP-UHFFFAOYSA-N 384.530 4.147 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 3488319 IKSRGHUUMPZCBZ-ROUUACIJSA-N 393.483 4.172 0 40 GIAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(F)c1 4053834 XGTTUOADXJKVDY-UHFFFAOYSA-N 380.872 4.047 0 40 GIAB O=C1CC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 4505567 IRIYBWDWBXAIEQ-UHFFFAOYSA-N 389.373 4.346 0 40 GIAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCc3ccccc32)cc1 4740015 NQLZTZCDNBSUHW-OQKWZONESA-N 398.462 4.055 0 40 GIAB CCOc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 4846818 GNBRWJIXBHWZIH-UHFFFAOYSA-N 393.414 4.473 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccco1 4856029 OBLIEAFJFZIDEO-UHFFFAOYSA-N 399.520 4.135 0 40 GIAB Cc1nc2cc(-c3ccc(F)cc3)nn2c(NC[C@@H](O)c2cccc(O)c2)c1C 4966836 KJGPJPFJOWWPNH-HXUWFJFHSA-N 392.434 4.003 0 40 GIAB Cc1cc(Br)ccc1NC(=O)CCn1c(=O)sc2ccccc21 5015225 IRGUDNRRTISUIZ-UHFFFAOYSA-N 391.290 4.163 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1cccc(OC)c1)C[C@@H]2C(F)(F)F 5017809 ZTKLSLAGFJQKJY-IUIKQTSFSA-N 396.413 4.080 0 40 GIAB CCc1nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)[nH]c(=O)c1C 5054676 LOPXAPHFUIEBNP-UHFFFAOYSA-N 395.484 4.164 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1ccc(Br)cc1 5090145 GDFOHNAYVXXKRU-UHFFFAOYSA-N 399.292 4.302 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@@H](C)C(=O)N2 6678940 KNRJRGUBWSQPDO-ORAYPTAESA-N 393.468 4.073 0 40 GIAB COc1cccc(-c2noc(-c3cc4cc(Cl)ccc4oc3=O)n2)c1OC 6868039 HNNBQHOIINKRLZ-UHFFFAOYSA-N 384.775 4.181 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)ccc1C 7428349 HCLJZSIUHHDOHU-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB O=C(Cc1c(Cl)cccc1Cl)NC[C@H](c1ccccc1)N1CCCC1 7686665 GMONZUXIAPBIPZ-LJQANCHMSA-N 377.315 4.489 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)NCCCn1cnc2ccccc21 8174179 OWGIMQCJFPGUHO-UHFFFAOYSA-N 385.467 4.289 0 40 GIAB O=C(OCc1nc(-c2ccccc2)no1)c1ccccc1C(=O)c1ccccc1 8718065 ZFQYXAVTJUFEIV-UHFFFAOYSA-N 384.391 4.325 0 40 GIAB COc1ccc([C@H](NC(=O)CNc2ccccc2C(C)=O)c2ccccc2)cc1 9339300 RTMZGOVIJCPMPI-XMMPIXPASA-N 388.467 4.216 0 40 GIAB Cc1c(C(=O)CSc2nnc(COc3ccccc3)o2)c2ccccc2n1C 10007916 QHAAYYSFYSDXME-UHFFFAOYSA-N 393.468 4.424 0 40 GIAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc(N2CCCC2=O)cc1 10282120 AITPKGKPEWHMPO-UHFFFAOYSA-N 393.418 4.179 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(Br)o2)c(OC)c1 11336949 KLBNYMVVYYHLIR-CYBMUJFWSA-N 380.238 4.037 0 40 GIAB Cc1ccc(-c2noc([C@@H](C)Nc3cccc(N4CCCC4=O)c3)n2)cc1F 12734299 WZWASSXNQLJKBR-CQSZACIVSA-N 380.423 4.484 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)cn2)[C@@H]1c1ccccc1OC 12756452 KQVZOQWXPBGKTC-GCJKJVERSA-N 395.503 4.117 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)OCc3coc(-c4cccs4)n3)CC2=O)cc1 12760052 DHXKRGHDFPHGSW-OAHLLOKOSA-N 396.468 4.062 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12773024 PORJZMKRJKTVAD-UHFFFAOYSA-N 394.450 4.137 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CN(C)Cc1nc2ccccc2s1 12815466 JPDZVPSBKJRHQY-UHFFFAOYSA-N 389.908 4.337 0 40 GIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)cc1Cl 12995297 CLLGSWKNOGVTKL-UHFFFAOYSA-N 398.937 4.137 0 40 GIAB Cc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)c1 13511241 BLVBGCBMFLJYHV-ZHZULCJRSA-N 393.446 4.495 0 40 GIAB COc1ccccc1NC(=S)N1CCC[C@H](c2nc3ccc(C)cc3[nH]2)C1 13556090 DMCYWNSJWQCUFB-HNNXBMFYSA-N 380.517 4.456 0 40 GIAB Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccncc2)c1 13713102 MKVQAIKWNBEPJD-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB O=C1c2ccccc2C(=O)N1CN1CCc2sccc2[C@H]1c1cccs1 14181819 WHPSGAPUQHVXPZ-SFHVURJKSA-N 380.494 4.011 0 40 GIAB CCOC(=O)c1cnc(SC)nc1Nc1ccc(C)c(Br)c1 15831938 BUYMLUZBOONGFJ-UHFFFAOYSA-N 382.283 4.190 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1cccc(Br)c1 17077332 MPFXIFDKUUEHKA-OCVGTWLNSA-N 378.266 4.081 0 40 GIAB Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)CC(C)(C)C)cc(N(C)C)n1 19240843 MYBFEQSCHCBPQB-IBGZPJMESA-N 393.535 4.169 0 40 GIAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc(F)cc1 19299080 QDLFBMIVCRQTLL-INIZCTEOSA-N 398.507 4.155 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccc(F)c1F)N[C@H](c1ccccn1)C2 19550746 JGAYMBJSEJTUHW-AVRDEDQJSA-N 382.410 4.353 0 40 GIAB CCn1cc(CN2CCO[C@H](c3ccc(Cc4ccc(C)cc4)cn3)C2)c(C)n1 19692376 AGOGRYZSLAYHJJ-DEOSSOPVSA-N 390.531 4.079 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H](c4nc5ccccc5n4C)C3)[nH]n2)cc1 19718250 RGBDPYFBXODJRC-SFHVURJKSA-N 399.498 4.292 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)CCCNC(=O)c3ccco3)s2)cc1 21908221 JYFOPDBUIJYEQA-UHFFFAOYSA-N 398.488 4.070 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 22197576 WXGZPHZSLIAMNA-UHFFFAOYSA-N 397.496 4.304 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1S(=O)(=O)Nc1ccccc1F 23079015 IVINBOHHLMNAKQ-HNNXBMFYSA-N 388.464 4.230 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccc(-n4cc(Cl)cn4)cc3)n[nH]2)c1 28242014 OCNODTWBQGZKPF-UHFFFAOYSA-N 393.834 4.177 0 40 GIAB CC(C)c1ccc(-c2noc(COC(=O)c3cccnc3N3CCCC3)n2)cc1 28326294 BZCSSIUPROYUBU-UHFFFAOYSA-N 392.459 4.212 0 40 GIAB CN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)[C@@H]1CCc2ccccc21 30980927 STFHHQZLJQKMPX-RBNVVWFDSA-N 388.511 4.084 0 40 GIAB C[C@H](OC[C@H](O)CN1CCC(c2ccc(O)cc2)CC1)c1ccc(Cl)cc1 32895623 NWZKWPVUZHVZCA-KSFYIVLOSA-N 389.923 4.364 0 40 GIAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)NC1CCCCC1 33325959 KGFDZUMVSCVYLR-QGZVFWFLSA-N 385.533 4.189 0 40 GIAB O=C(c1ccc(F)cc1)C1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 35312230 AZITUHDCKJPPIJ-UHFFFAOYSA-N 384.495 4.399 0 40 GIAB COc1cc(S(=O)(=O)Nc2cccc3ccccc23)c(OC)cc1Cl 36636291 NHVMUODHALWCTK-UHFFFAOYSA-N 377.849 4.311 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 36718668 LTDGMSCRVRXDGL-UHFFFAOYSA-N 389.411 4.354 0 40 GIAB O=C(CCn1cnc2sccc2c1=O)N[C@@H](c1ccc(F)cc1)C1CCCC1 40117501 FNTFQKXRIYIEBT-LJQANCHMSA-N 399.491 4.035 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(OC)ccc2OC)c1 40288450 MEJAIQCPTRVBNN-MRXNPFEDSA-N 379.416 4.022 0 40 GIAB Cc1cc(S(=O)(=O)NC2(c3ccc(Br)cc3)CC2)c(C)s1 48278731 MNKDPHLZONMBRV-UHFFFAOYSA-N 386.336 4.095 0 40 GIAB C[C@@H]1CCCCN1Cc1ccc(NC(=O)c2csc(-c3cnn(C)c3)n2)cc1 53722152 PGMGARVICNTPMV-OAHLLOKOSA-N 395.532 4.170 0 40 GIAB O=S(=O)(Nc1ccccc1O)c1cc(Cl)c(Cl)cc1Br 54363527 ZHKQLRWDRQPDPO-UHFFFAOYSA-N 397.077 4.262 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nc2cc(C)[nH]c2c1=O 67238909 RPRUOVGLRVDMOG-HNNXBMFYSA-N 398.532 4.352 0 40 GIAB CN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1C(=O)c1ccccc1 72214506 RNIBKYMUBMHISJ-GOSISDBHSA-N 381.476 4.430 0 40 GIAB C[C@@H](OC(=O)c1c(F)cc(N)cc1F)C(=O)Nc1ccccc1-c1ccccc1 72312507 VGZXTIBQECYDNR-CYBMUJFWSA-N 396.393 4.398 0 40 GIAB Cc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)c3scnc3C)C2)c1 72359025 ZSFGORWQGRAMJD-QGZVFWFLSA-N 378.501 4.237 0 40 GIAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(C(C)C)cc1 79190424 KTLIKILWODXOHW-GHTZIAJQSA-N 378.424 4.372 0 40 GIAB biogenic CC(C)(C)c1ccc([C@H]2CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1 84284339 OTTOPGGXUOTMSY-LJQANCHMSA-N 375.472 4.198 0 40 GIAB CC(C)C[C@H](CNc1cc(C(F)(F)F)nc2ccccc12)N1CCOCC1 89821015 NXCLVKVGIIEUPO-OAHLLOKOSA-N 381.442 4.412 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CCC(CSCc2ccco2)CC1 90608371 FBQIVPFCBUOFLQ-UHFFFAOYSA-N 383.469 4.172 0 40 GIAB COc1ccc([C@H](C)[C@H](C)NCC(=O)Nc2cccc(Br)c2)cc1 95995897 SFMWANULNSKCGM-KGLIPLIRSA-N 391.309 4.178 0 40 GIAB Cc1noc(C)c1CCC(=O)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119657 IQYQUARWKOGWCZ-UHFFFAOYSA-N 392.415 4.097 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)SCc1ccccc1 96234438 RKPALRSWSQAWQH-CQSZACIVSA-N 387.530 4.469 0 40 GIAB COc1cccc([C@@H](CNC(=O)NC(c2ccccc2)c2ccccc2)OC)c1 96390708 AISAZUHUKDVDPK-JOCHJYFZSA-N 390.483 4.472 0 40 GIAB COc1cc(C)c(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cc1OC 100765648 FKCLYYIKCLJSPV-WOJBJXKFSA-N 385.479 4.166 0 40 GIAB C[C@](O)(CNC(=O)CCc1ccccc1F)c1ccc(-c2ccccc2)cc1 206703115 SCJMKOIXSYZGKE-DEOSSOPVSA-N 377.459 4.449 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCS[C@@H](c3ccccc3)CC2)cc1OC 208039956 PHSPIOUMMPJENY-FKVRIVCVSA-N 383.513 4.424 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1 216386762 LOTJYGGRCSIKEF-KRWDZBQOSA-N 380.488 4.281 0 40 GIAB Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)ccc1N1CCCC1=O 216475737 SJNZLWVSHITESH-UHFFFAOYSA-N 399.299 4.229 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NC1CCCCC1 222649618 ZOPAHFDLJAOKGE-UHFFFAOYSA-N 394.471 4.049 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223676790 ZKFVPGKDSQBSAD-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)COc1cccc2c1CCCC2 223734695 RMUMSFYKUGNMAO-UHFFFAOYSA-N 381.516 4.437 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224208310 DGNIZEJSZIKZMJ-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224655122 LVSLGSIMEDKEJE-HXUWFJFHSA-N 396.531 4.098 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224668161 BJADDTSXISEJNP-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CC(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)cc1 224675747 IAXBETQLJNGUMZ-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB CCOc1ccc(N(CC)S(=O)(=O)c2ccc(Br)cc2)cc1 224726572 UEIRKJIWIBCAPX-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225727571 IRPLEQQJILVSQL-GOSISDBHSA-N 376.541 4.331 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@](C)(CC(C)C)OC)ccc1O[C@H](C)CC 225793057 YTBYVQWWIMDVOW-QVKFZJNVSA-N 379.497 4.430 0 40 GIAB COc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc2sc(N)nc12 226312389 ZLYWKTAEOKIMNT-UHFFFAOYSA-N 385.489 4.202 0 40 GIAB Cc1ncsc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 257243182 IFUFFGLHZOHZMH-MRXSCTINSA-N 395.572 4.198 0 40 GIAB Cc1ncc(CN2CCO[C@@H](c3cccc(Cc4ccccc4F)n3)C2)s1 257267181 MGFXCMUAJMUYIC-OAQYLSRUSA-N 383.492 4.150 0 40 GIAB Cc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)s1 306133142 MDEKIGIBODGDQE-OAQYLSRUSA-N 383.492 4.234 0 40 GIAB O=C(NCc1cccs1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390830269 JWDDZJBWNPCDGU-UHFFFAOYSA-N 386.443 4.118 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1 408561729 KPHPMCRYQVSQSQ-UHFFFAOYSA-N 395.912 4.323 0 40 GIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)o3)C2=O)c(C)c1 409373883 IQMADJVPGPAXGV-CXUHLZMHSA-N 384.457 4.188 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409411294 WAWMQEYELUQLAQ-MRXNPFEDSA-N 388.533 4.331 0 40 GIAB C[C@@H]1c2c(F)cccc2CCN1c1nnc(Cn2ccc3ccccc32)n1C 564688139 ONRYBWSOQBBYSH-OAHLLOKOSA-N 375.451 4.081 0 40 GIAB Cc1ccccc1Cc1noc(CN(Cc2ccc(F)cc2)C2CCOCC2)n1 585082916 RFFHZLRAHGUKGM-UHFFFAOYSA-N 395.478 4.289 0 40 GIAB O[C@@H]1[C@@H](NCCc2ccc(Cl)cc2)CCC[C@H]1Oc1ccc(Cl)cc1 585290097 RWIVWNGKLVJDBI-XUVXKRRUSA-N 380.315 4.487 0 40 GIAB O=C(NCc1cccc(O)c1)c1cc2sc(=Nc3ccccc3)[nH]c2s1 617280842 SWABKRQCMNABDR-UHFFFAOYSA-N 381.482 4.159 0 40 GIAB CO[C@H](C(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1)[C@H]1CCOC1 622768975 QVUOYSUGPROHKS-PXNSSMCTSA-N 396.512 4.189 0 40 GIAB C[C@@H](CS(=O)(=O)Cc1ncc(Br)cc1Cl)c1ccccc1 656556786 NWJZPBSZGKEWNT-NSHDSACASA-N 388.714 4.216 0 40 GIAB O=C(NCc1ccc2occc2c1)NC1CCN(Cc2ccc(F)c(F)c2)CC1 660364417 CMQXHYFTFNFDRQ-UHFFFAOYSA-N 399.441 4.175 0 40 GIAB Cc1cc(C(=O)O[C@H](C)c2nnnn2C2CCCCC2)c(C)n1Cc1ccco1 1255586746 FDWAZPHJPBLNMN-MRXNPFEDSA-N 397.479 4.156 0 40 GIAB COc1ccc2c(C)cc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1 942223 BNNDKEIXSOWPKZ-UHFFFAOYSA-N 382.441 4.011 0 40 GIAB CCC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(CC)oc2c1 2116045 CVWFQHYNUMSCOI-UHFFFAOYSA-N 380.396 4.109 0 40 GIAB biogenic CCSc1nc(NCCN(C)C)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2434797 LMPOGEWTVZMRJB-SFHVURJKSA-N 380.583 4.018 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)CC[C@H](C)C3 2439753 GNCVALDGFDURDG-JTQLQIEISA-N 378.457 4.137 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc1 2660530 MWPCXJCTPBTOTL-GOSISDBHSA-N 386.517 4.217 0 40 GIAB Cc1ccc([C@@]2(C)NC(=O)N(Cc3csc(-c4ccccc4)n3)C2=O)cc1 2725791 VOZLIRIFIUOICO-OAQYLSRUSA-N 377.469 4.086 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1cc(Cl)ccc1Cl 3315446 NFXWDQQFWBPKJF-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(SC(F)F)cc1 3322144 DQHDVFPCNDMASB-UHFFFAOYSA-N 399.440 4.208 0 40 GIAB C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2 4554370 UWSBJPMLYQFKPM-HNNXBMFYSA-N 397.544 4.302 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3cccc(C)c3C)cs2)cc1 4570893 OOYJRSGNDCASDK-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(Br)c2)CC(=O)O3)cc1 4626292 QRVWYDUXYPDNKZ-HNNXBMFYSA-N 399.244 4.289 0 40 GIAB CCCCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2ccccc2c1=O 5014311 LVKCOMRXRZDJDQ-INIZCTEOSA-N 395.528 4.166 0 40 GIAB O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 5330046 XAAIPTQGKRAVMA-UHFFFAOYSA-N 380.469 4.158 0 40 GIAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1ccco1 5348404 SSUBWQJORZWPLS-MRXNPFEDSA-N 388.408 4.437 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 5602138 CREATWPNHZGQHS-HOTGVXAUSA-N 385.847 4.401 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)NCc3cccc(C(F)(F)F)c3)c2O1 5944003 VDTBHARKPUBCBG-UHFFFAOYSA-N 379.378 4.114 0 40 GIAB O=C(CSC(=S)N1CCCC1)Nc1c(Cl)cccc1C(F)(F)F 6217195 WLIXLQVZJOIZEC-UHFFFAOYSA-N 382.860 4.411 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O 6629539 UMZKMMCBKBZMMH-LDADJPATSA-N 398.484 4.327 0 40 GIAB Cc1cc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2ccccc12 6790088 OHJSAPFSHBPMAL-UHFFFAOYSA-N 391.496 4.166 0 40 GIAB Cc1cc(NC(=O)CSc2nc(NC3CCCCC3)c3ccccc3n2)n[nH]1 6953434 XITIAZZGVNTPPT-UHFFFAOYSA-N 396.520 4.137 0 40 GIAB COc1cccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)c1 7221154 QVQBFNHGCOSGQC-NRFANRHFSA-N 376.412 4.216 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 7380342 LOFWSLWLKMRXFP-IBGZPJMESA-N 393.314 4.500 0 40 GIAB C[C@@H]1Sc2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2NC1=O 7973691 VQLIGQXKDDISIS-QRYOHXEKSA-N 384.545 4.456 0 40 GIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@@H](C)C1CC1 8327860 IFXXTAOBNADLNB-INIZCTEOSA-N 375.472 4.135 0 40 GIAB CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccco1 8389299 KAZBJIXJMRCULZ-UHFFFAOYSA-N 392.431 4.203 0 40 GIAB COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 8471367 MZWIYKADCRKOAM-UHFFFAOYSA-N 380.425 4.039 0 40 GIAB O=C(c1ccccc1Cl)N(Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 8475123 SAZACYABXLZRIW-IAGOWNOFSA-N 396.874 4.073 0 40 GIAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(Br)c1 8496621 RSBRBWMRWYNDOC-UHFFFAOYSA-N 391.294 4.122 0 40 GIAB Clc1ccc(-c2noc(CCCSc3nnc4n3CCCCC4)n2)cc1 8755930 ZENHZNJCOQVFDL-UHFFFAOYSA-N 389.912 4.433 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 9134869 FIYWCEYIMXKCMX-UHFFFAOYSA-N 390.395 4.071 0 40 GIAB COc1ccc(Nc2nc(N3CCC(C)CC3)nc3c2cnn3C)cc1Cl 9212248 SRLBXCHOWCOIAI-UHFFFAOYSA-N 386.887 4.005 0 40 GIAB Cc1ccc([C@H]2N(c3ccccc3)C(=O)C[C@@H]3C(=O)Oc4ccccc4N32)cc1 9264838 BDFTVPOSNKHBRD-OFNKIYASSA-N 384.435 4.225 0 40 GIAB COc1ccc(CCCc2nnc(SCC(=O)c3ccc(C)cc3)n2C)cc1 9582587 CAWBFONGRUJUPZ-UHFFFAOYSA-N 395.528 4.282 0 40 GIAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1cccc(F)c1 9627872 PMXJIQYGRAPEMY-UHFFFAOYSA-N 389.839 4.369 0 40 GIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10329422 YDLJMVSZFCBGAM-UHFFFAOYSA-N 393.531 4.311 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)cc1 11904319 ZPAVLLSEZUGUFT-UHFFFAOYSA-N 379.441 4.010 0 40 GIAB CCCSc1ncc(Br)c(C(=O)Nc2ccccc2OCC)n1 11916171 XVDSQKGBHJQCPG-UHFFFAOYSA-N 396.310 4.392 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@@H]3CCc4ccccc43)CC2)nc2ccccc21 12116396 YBKOOVWRTBYIKD-HXUWFJFHSA-N 388.515 4.076 0 40 GIAB Cc1cc(-c2cnc(NCCCN3CCC(C)CC3)nc2-c2ccco2)on1 12184312 BWDMSBGIQXVKPX-UHFFFAOYSA-N 381.480 4.234 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1O 12296393 HGGNIRHLMOHKMD-QGZVFWFLSA-N 380.396 4.139 0 40 GIAB biogenic C[C@@H]1Cc2ccccc2N1CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12524896 WGKWSTXPEZYWOE-SJLPKXTDSA-N 391.540 4.454 0 40 GIAB O=C1CC[C@]2(C(=O)OCc3cc(-c4ccccc4)no3)Sc3ccccc3N12 12797511 UANXLZIOTUKKFV-OAQYLSRUSA-N 392.436 4.014 0 40 GIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1 12810822 RGGCHQDNYKHHJM-UHFFFAOYSA-N 381.501 4.052 0 40 GIAB c1csc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)c1 12976845 DASVWUBLMKEAKA-OAHLLOKOSA-N 383.473 4.297 0 40 GIAB CCCN(Cc1cc2ccccc2nc1O)C(=O)c1cc(OC)cc(OC)c1 13479892 VPLQNCAOFPGMQG-UHFFFAOYSA-N 380.444 4.010 0 40 GIAB O=C(NCc1noc(-c2ccccc2)n1)c1cc2cc(Br)ccc2o1 13623561 KKDOYIGTCKWDGH-UHFFFAOYSA-N 398.216 4.175 0 40 GIAB COc1ccc(-c2nnc3ccc(Oc4ccccc4OC(C)C)nn23)cc1 13723203 YDULONMCNKVFNB-UHFFFAOYSA-N 376.416 4.379 0 40 GIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N[C@@H]1CCOc2ccccc21 14141354 MVNZWZOARHVUPE-HXUWFJFHSA-N 392.503 4.202 0 40 GIAB CSc1nnc(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)s1 14249641 KEWCTWWLIRTSPF-CYBMUJFWSA-N 393.603 4.222 0 40 GIAB Cc1cc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cnn(C(C)C)c3n2)c(C)s1 14850385 RDJKOGYPXYSZQF-HNNXBMFYSA-N 398.532 4.266 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1OC 16097217 OWKYQWUTAOGIAF-UHFFFAOYSA-N 381.453 4.076 0 40 GIAB O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cc(Cl)ccc1Cl 16543409 PXFRYTSKEVBVMI-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)c3cccc(-c4ccc(F)cc4)c3)o2)cn1 19215316 XZDGKMXVXMEEMV-UHFFFAOYSA-N 388.402 4.176 0 40 GIAB O=C(NC1CC1)c1cc([C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)no1 19292911 NKFNXTFHIDQQMI-ZDUSSCGKSA-N 394.302 4.253 0 40 GIAB COc1cccc(C(=O)N2CCCCC[C@H]3N[C@H](Cc4ccccc4)C[C@@H]32)c1 19712946 BTHKULKWHNEOJC-MZYLBHOOSA-N 378.516 4.053 0 40 GIAB CCc1nc2ccccc2n1[C@@H](C)C(=O)Nc1ccccc1CN1CCCC1 19718471 DNVSMCNXFOHHKH-KRWDZBQOSA-N 376.504 4.394 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1 20143308 SJZQZDYKFLXYAL-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB CCCCOc1ccc([C@@](C)(O)[C@@H](CN2CCOCC2)c2ccccc2)cc1 21168461 IBGVOFQHCXCDAQ-BJKOFHAPSA-N 383.532 4.189 0 40 GIAB O=C(COc1ccc(F)cc1Br)Nc1cccc2cnccc12 21217326 MREUOMLBFUNCSY-UHFFFAOYSA-N 375.197 4.154 0 40 GIAB COc1ccc(C(=O)NC[C@H](c2ccc(C)o2)N2CCC(C)CC2)cc1Cl 21659842 ZCOPBYPCBHJRKA-GOSISDBHSA-N 390.911 4.453 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c[nH]nc1-c1ccc(Cl)cc1 22133959 KEURUDOIFSKUJR-FQEVSTJZSA-N 378.863 4.455 0 40 GIAB Cc1cc(-c2cc(C(=O)Nc3ccnn3C(C)C)c3c(C)noc3n2)c(C)o1 22292304 QEMFWZZEYSQXFZ-UHFFFAOYSA-N 379.420 4.438 0 40 GIAB CN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Cc1cccs1 23479798 UEBKSZRCGCDKNO-UHFFFAOYSA-N 385.489 4.484 0 40 GIAB COc1ccc(F)cc1C(=O)N1CCN(Cc2csc3ccccc23)CC1 23701252 OCWGQASWSNORTE-UHFFFAOYSA-N 384.476 4.007 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1 24152958 CIUPPSKLQZYALD-UHFFFAOYSA-N 397.452 4.230 0 40 GIAB CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(s2)-c2ccccc2CC3)cc1 24715140 MMMZOPGSKYMOBF-UHFFFAOYSA-N 390.508 4.146 0 40 GIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@@H]2c2ccccc2)cc1 24929624 LIZRCKFUZDKBAC-GMAHTHKFSA-N 392.499 4.192 0 40 GIAB Cc1cccn2cc(COc3ccccc3C(=O)NOCc3ccccc3)nc12 25039569 KWBNBCAWBTWESK-UHFFFAOYSA-N 387.439 4.083 0 40 GIAB Cc1ccccc1-n1ccnc1S[C@H](C)C(=O)N[C@H]1CCOc2ccccc21 25400298 IWLNHMVHZHDDRO-AEFFLSMTSA-N 393.512 4.301 0 40 GIAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C1(c2ccccc2)CC1 25829373 BZCCHUJSSZJFAY-UHFFFAOYSA-N 383.801 4.014 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1)c1cccc(C(F)(F)F)c1 26684987 FTXOQSVKNPVSDM-DZGCQCFKSA-N 394.393 4.028 0 40 GIAB Cc1ccc2nc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)sc2c1 28306249 DLIWIZYJNDMKCF-UHFFFAOYSA-N 380.395 4.336 0 40 GIAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1cccc(Cl)c1 32095916 GGKJJNNJXGIMOE-INIZCTEOSA-N 396.834 4.384 0 40 GIAB O=c1c2ccc(F)cc2ncn1Cc1csc(Cc2ccc(Cl)cc2)n1 32330221 UZWSUAVWYKDCLY-UHFFFAOYSA-N 385.851 4.285 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)CCCNC(=O)c1cccs1 32521168 ZMOKWIYUIMYPMX-UHFFFAOYSA-N 385.316 4.224 0 40 GIAB CN(Cc1ccc(Cl)s1)c1cnn(Cc2ccccc2)c(=O)c1Cl 32679061 OUDURLMXJBSWKX-UHFFFAOYSA-N 380.300 4.296 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(N3CCCC3)cc2C)no1 32879706 BYYWLNZDZBDTFN-UHFFFAOYSA-N 392.459 4.118 0 40 GIAB O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)Cc1ccccc1-2 32902044 JHKIFUYDNABEOR-UHFFFAOYSA-N 384.435 4.160 0 40 GIAB CC(C)(C)c1ccc(NC(=O)C2CCN(C(=O)NCc3ccco3)CC2)cc1 32912985 BNMYHKLLROVEPR-UHFFFAOYSA-N 383.492 4.137 0 40 GIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 33565866 KSDPIXBVRZCMOK-OAQYLSRUSA-N 380.488 4.499 0 40 GIAB Cc1csc(NC(=O)CSc2ncnc3c(-c4ccccc4)nsc23)n1 35289458 OVNREWRAQGCRPZ-UHFFFAOYSA-N 399.526 4.249 0 40 GIAB Cc1cc(C)c2sc(N3CCN(C(=O)NCc4cccs4)CC3)nc2c1 38550914 LGQOGLBRJKZSEW-UHFFFAOYSA-N 386.546 4.006 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)COCc2nc3ccccc3s2)c1 39539944 BXPTWSDMJWHLDC-GOSISDBHSA-N 382.485 4.185 0 40 GIAB O=C(Nc1ccccc1SCC(F)(F)F)N1CCN(Cc2ccco2)CC1 40104422 CLKCLOBACBMWNV-UHFFFAOYSA-N 399.438 4.284 0 40 GIAB CC(C)c1ccc(S(=O)(=O)Nc2ccccc2-c2[nH]nc3c2CCC3)cc1 40146661 DQODQLBXUOAERY-UHFFFAOYSA-N 381.501 4.490 0 40 GIAB CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O 41091883 HOZIJJILIKZVLJ-UHFFFAOYSA-N 391.489 4.272 0 40 GIAB CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(C(C)C)cc1 49007663 ZOTUINOKCSJWKV-UHFFFAOYSA-N 394.500 4.217 0 40 GIAB CC1CCC(NC(=O)c2snc(-c3ccccn3)c2NC(=O)C(C)C)CC1 49007765 WPBAMDLEMPMBSA-UHFFFAOYSA-N 386.521 4.108 0 40 GIAB COc1ccc2c(c1)S[C@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N2 49551564 WMHDBCZUUKHFLU-OAHLLOKOSA-N 397.283 4.444 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 56340407 JHHLIJWUMUVIDE-UHFFFAOYSA-N 375.266 4.183 0 40 GIAB CC(=O)N1CCc2cc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)ccc21 57770540 GEZZJLNNSRZFNE-UHFFFAOYSA-N 399.422 4.250 0 40 GIAB CCCn1cc(-c2nc(-c3ccccc3OC)no2)c(=O)c2cc(C)ccc21 64963702 CUQABASVGJMRRQ-UHFFFAOYSA-N 375.428 4.446 0 40 GIAB O=C(N[C@H]1CCCOc2ccccc21)N1CCC[C@H]1c1cccc2c1OCCO2 67080795 RUXHQQTWDORNCH-OALUTQOASA-N 394.471 4.218 0 40 GIAB Cc1c(C(=O)N2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)oc2ccc(Cl)cc12 70006925 GVAKWTORFOZYAV-VBQJREDUSA-N 390.911 4.108 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nccc(C(F)(F)F)n2)C1 70007138 ZTZWFEBKSZZFEQ-LLVKDONJSA-N 377.432 4.235 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)c1ccccc1N1CCOCC1 72071479 WYNFQAWXDCXBLW-UHFFFAOYSA-N 386.495 4.085 0 40 GIAB CC[C@H](C)n1c(S[C@H](CC)C(N)=O)nc2sc3c(c2c1=O)CCCCC3 72086294 HRAUOYKNBXTRBF-WCQYABFASA-N 393.578 4.054 0 40 GIAB CC(C)c1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(N)cc2Cl)cc1 72229163 PGGYHIZKTCONMI-UHFFFAOYSA-N 386.927 4.050 0 40 GIAB O=C(c1ccncc1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1 72349167 ANEFIFQZMFHJIY-UHFFFAOYSA-N 375.447 4.226 0 40 GIAB Cc1sc(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)nc1C(C)C 89548297 ASXKUWHOWITJAT-UHFFFAOYSA-N 386.439 4.375 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 90614818 RUDATBOHQWOJDD-BOHCVNDRSA-N 392.580 4.478 0 40 GIAB CC(C)(C)n1cc(CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)cn1 92786102 WYVPUIRVWQUHJO-QGZVFWFLSA-N 383.471 4.207 0 40 GIAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2c2nc3ccccc3o2)cnc1Cl 95416381 LWPGBFXTZVDAJY-HNNXBMFYSA-N 391.880 4.101 0 40 GIAB C[C@@H]1CSc2ccc(Br)cc2[C@@H]1NCC(=O)N1CCCCCC1 95466613 XMLLCCIUXLDPIX-FZKQIMNGSA-N 397.382 4.224 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CC[C@]2(O)CCCC[C@H]2C1 95482700 HKKOHKIBUNIMIX-VBKZILBWSA-N 390.936 4.160 0 40 GIAB O=C(NCc1cc(C2CC2)n(C2CCCC2)n1)c1cc(-c2ccccc2)on1 96104080 LFYSKBNOAYDFGF-UHFFFAOYSA-N 376.460 4.461 0 40 GIAB c1csc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)c1 96242460 NTDHPZLZWXWLHG-UHFFFAOYSA-N 382.573 4.277 0 40 GIAB Cc1cc(Br)c2c(c1)c1nnc(S)nc1n2Cc1ccccc1 96319340 SWMFFRRJADWWNF-UHFFFAOYSA-N 385.290 4.387 0 40 GIAB CCS(=O)(=O)Nc1ccc(NC(=O)N[C@@H]2CCC(C)(C)C[C@@H]2C)cc1C 97011850 WKNULBMHGIEMQR-GOEBONIOSA-N 381.542 4.093 0 40 GIAB Cc1cc(NC(=O)c2cc(C)n(-c3ccccc3)n2)ccc1OC1CCOCC1 152305111 KTVCHHCITFNEMD-UHFFFAOYSA-N 391.471 4.299 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 222411857 GSGUUGGTYZEDJH-QFIPXVFZSA-N 380.532 4.178 0 40 GIAB COc1ccc([C@@H](C)NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 223272278 SFQOMLLMZQORMO-OAHLLOKOSA-N 377.506 4.175 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1c1ccc(Br)cc1 224484624 GLYZPBRJFYXIBL-DLBZAZTESA-N 399.317 4.349 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224682924 UNYGXQPJOGIDHK-QFIPXVFZSA-N 384.495 4.285 0 40 GIAB CCOC(=O)c1cccc(NC(=S)NCCCc2ccccc2OCC)c1 225397188 VKZMHKQUSONDJW-UHFFFAOYSA-N 386.517 4.181 0 40 GIAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Cl)cc3)cc2)CC1 225772022 WHUHTJFSGQGVJU-UHFFFAOYSA-N 389.952 4.300 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OCCOCC)nc2C)CCC[C@H](C)C1 225911330 ZUMMCVKIZARTTB-HRAATJIYSA-N 378.513 4.119 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)n(C)n1 257206289 BCSGEJKZIRPVHZ-LJQANCHMSA-N 396.466 4.068 0 40 GIAB O=C(CN1CCCCC1)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257227452 FPJOXTFKGUPAQZ-IBGZPJMESA-N 387.911 4.068 0 40 GIAB Cc1c[nH]nc1[C@@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257292952 QNOWHINNUHYVDH-LJQANCHMSA-N 375.472 4.463 0 40 GIAB Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)cc1 257311218 UILHXIMAMHLJQK-OAQYLSRUSA-N 394.446 4.455 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257343031 ZRDVRAHASOSKAO-GOSISDBHSA-N 394.446 4.190 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5cccnc5)C4)nn3c2)c1 306140541 UWWLNKAEXDYBCO-OAQYLSRUSA-N 399.498 4.180 0 40 GIAB CCOc1ccccc1-c1nnc(SCc2ccc(C(=O)O)cc2)n1CC 408528235 UQBVISWUCXDIND-UHFFFAOYSA-N 383.473 4.354 0 40 GIAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1C 408672513 NKLBZJSIFCGONX-LSBZLQRGSA-N 390.483 4.481 0 40 GIAB O=C(c1ccc(F)c2ccncc12)N(Cc1ccccc1)[C@H](CO)C1CCC1 616463229 VHNYUZCBKCYTFS-JOCHJYFZSA-N 378.447 4.177 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccsc2)C1)c1cccc(OCc2ccccc2)c1 675008348 TYFCBDZJQKFLFB-NRFANRHFSA-N 392.524 4.331 0 40 GIAB COc1cccc([C@@H](C)c2noc(-c3ccc(OCC(F)(F)F)cn3)n2)c1 685274418 LPRNPRLDHOUNMR-LLVKDONJSA-N 379.338 4.233 0 40 GIAB COc1ccc2cc(C(=O)NC[C@H](O)c3ccc(-c4cccs4)s3)[nH]c2c1 1775966765 XZYHDYGJXKUKHU-INIZCTEOSA-N 398.509 4.430 0 40 GIAB Cc1ccc(CN2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)CO3)c(C)c1 2037840870 UTMRYMYSNSALET-DEOSSOPVSA-N 378.516 4.092 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1 658008 BWDOXJZNQKCLTM-JWGURIENSA-N 386.451 4.413 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1Cl 814027 QIORXTOROHUQAC-UHFFFAOYSA-N 375.837 4.169 0 40 GIAB Cc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccccc1 1331520 KPQBQONWCBVQCT-UHFFFAOYSA-N 397.478 4.325 0 40 GIAB O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCOCC1 1504128 PDUJPJAFFIKCSE-WYMLVPIESA-N 395.695 4.442 0 40 GIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)o2)cc1 2622931 WLAXNTYUHGMNSM-AWEZNQCLSA-N 387.505 4.233 0 40 GIAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4ccccc34)nc21 2775666 LJLGMHQNEBJDDS-UHFFFAOYSA-N 399.479 4.401 0 40 GIAB CCCCCn1nc(C(=O)NCc2ccccc2Cl)c2ccccc2c1=O 3451625 RGQMRBXWAOCAEO-UHFFFAOYSA-N 383.879 4.170 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1 3610126 QXJPSROZGXJREG-CQSZACIVSA-N 392.908 4.013 0 40 GIAB Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccccc1 4036407 AAMGKJNYSFTJSY-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2ccccc2c(=O)o1 4540182 GZNVTFAMFBLZNJ-UHFFFAOYSA-N 395.465 4.189 0 40 GIAB COc1ccc(CNCC[C@@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC 4769653 OBUCWJVKGWIGLC-UMEGOILYSA-N 396.575 4.482 0 40 GIAB CC1(C)SC(=S)N(Nc2ccccc2)[C@H]1N(O)C(=O)NC1CCCCC1 4784829 YOVNUYSHISPRLA-HNNXBMFYSA-N 394.566 4.185 0 40 GIAB Cc1ccc(Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)cc1 4936990 BFCUFLLQWRMRHJ-UHFFFAOYSA-N 397.430 4.318 0 40 GIAB COc1cccc(Cn2cc(C)cc(NC(=O)c3cccc(Cl)c3)c2=O)c1 5000911 MNYBWDSRBKGJEM-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1c1nncs1 5150457 CLOSKCBITZTBHG-OAHLLOKOSA-N 395.827 4.048 0 40 GIAB O=C(CSc1ccc2ccccc2n1)Nc1cc(Cl)ccc1-n1cncn1 5626870 LGVZFPOPEZFBTP-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(-n2cnnn2)cc1 6225375 ARSFGFCMWWWHMW-UHFFFAOYSA-N 399.498 4.382 0 40 GIAB CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 6462775 NOVQDTRWYWMFKP-UHFFFAOYSA-N 388.899 4.056 0 40 GIAB CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 6544198 OZEFHTCWPROOET-UHFFFAOYSA-N 392.933 4.089 0 40 GIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1ccc(F)cc1F 6605397 WYVPAUVSJGLJJB-UHFFFAOYSA-N 381.378 4.356 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1oc2ccccc2c1COC 6882279 LRWHHHJHEFBVEI-UHFFFAOYSA-N 395.415 4.275 0 40 GIAB CCOc1ccc(C[C@H]2SC(=O)N(Cc3ccccc3)C2=O)c(OCC)c1 6961756 PHDSNUOWOSTLIY-LJQANCHMSA-N 385.485 4.291 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1OC 7109335 YAXNXCUBSAJWKP-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB O=C(CSc1nc2ccccc2[nH]1)N1CCc2cc(Br)ccc21 7344434 CKHXLVFGRRRVAH-UHFFFAOYSA-N 388.290 4.007 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(N2CCCC2=O)cc1 7550841 NPGUOEOEIZTKNN-UHFFFAOYSA-N 399.446 4.306 0 40 GIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1c2ccccc2Oc2ccccc21 7779803 BEMAMTMGPWAYPN-UHFFFAOYSA-N 387.435 4.354 0 40 GIAB O=C(CCc1nc2ccccc2o1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8186175 PEZLSYZGROQJJH-UHFFFAOYSA-N 393.424 4.251 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@@H]1CCCc2ccccc21 8726872 ZTRRAGMOGZVAHT-HXUWFJFHSA-N 376.504 4.020 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc(Cl)cc3)CC2)c1 10098444 LQTVPVCEEWFAIQ-UHFFFAOYSA-N 380.879 4.001 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c2c1[C@H](C)CC2=O 11052727 AVOALZVVNVAMFR-GFCCVEGCSA-N 375.371 4.304 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 12595749 RYYNLSFIGLNLHH-MAUKXSAKSA-N 387.277 4.195 0 40 GIAB COc1ccc(-c2cc3nc(CN4CCc5ccccc54)[nH]c(=O)c3s2)cc1 12609537 GGPXGBJPSDQENF-UHFFFAOYSA-N 389.480 4.223 0 40 GIAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1C 12745054 MXEURHCTWFKYGX-UHFFFAOYSA-N 387.842 4.146 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1 12783304 AOVBDTQQPPFYQA-IBGZPJMESA-N 389.473 4.158 0 40 GIAB COc1cccc(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1 12875807 WBAZMPMKPYJHIC-UHFFFAOYSA-N 392.377 4.244 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCO[C@H](c3ccccc3)C2)cc1)c1ccccc1 13012844 ZZHAEHCAYDVVEX-QFIPXVFZSA-N 386.451 4.153 0 40 GIAB COc1cc(C)c(NCc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1C(C)C 13561338 TWBDESBHTBHWTG-UHFFFAOYSA-N 380.444 4.309 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)c(F)c1 13694967 KKICUARKYFUADJ-UHFFFAOYSA-N 384.407 4.482 0 40 GIAB COc1ccc(CNC(=O)COc2ccc(C3CCCCC3)cc2)cc1OC 14117765 AJWASIFECWBQGL-UHFFFAOYSA-N 383.488 4.447 0 40 GIAB CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCN(Cc1ccccc1)C2 14162682 MODBGFGDRKXRAX-UHFFFAOYSA-N 388.489 4.052 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccc(CN2CCCC2=O)c1 14235328 ZYDZSELMOBYOPV-UHFFFAOYSA-N 392.455 4.103 0 40 GIAB FC(F)Oc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nnnn21 15866383 UFSAEWCSLGUODU-KGLIPLIRSA-N 377.782 4.074 0 40 GIAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1nccs1 16479420 QKOCLJFTPSEYSJ-UHFFFAOYSA-N 394.525 4.466 0 40 GIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccs1 17974310 ZLYZAOVZVXVKRY-UHFFFAOYSA-N 376.787 4.131 0 40 GIAB Cc1csc(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)n1 18056094 HOXVYRBZUJDHRO-OQLLNIDSSA-N 396.859 4.140 0 40 GIAB COc1ccc2[nH]c(C(=O)N3CCC(Oc4cccc(C)c4)CC3)c(C)c2c1 19665738 XMEXPXIEYLRSFF-UHFFFAOYSA-N 378.472 4.477 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCc5ccccc54)nc3C2)cc1 20101600 FXVGMSQLHWSBFC-SFHVURJKSA-N 385.467 4.401 0 40 GIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1ccc(-n2ccnc2)cc1 20482435 GMDWPLWMKLZNHT-JOCHJYFZSA-N 385.467 4.499 0 40 GIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccccc1Nc1ccccc1 22185299 OERIBLOFWXZUQU-UHFFFAOYSA-N 390.468 4.000 0 40 GIAB O=C(Nc1ccccc1O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 23354534 SCQWIFHECQMGCG-UHFFFAOYSA-N 380.404 4.093 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1C 27740851 XNWYIQZNMNKKNB-OAHLLOKOSA-N 381.432 4.076 0 40 GIAB COc1ccc(-c2noc(-c3sc(NC(=O)c4cccs4)nc3C)n2)cc1 31816543 GOMCRHWIXKNSRZ-UHFFFAOYSA-N 398.469 4.491 0 40 GIAB COc1cccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)c1 31817085 BOULZDPUKOIVKU-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB COc1ccc(CC(=O)NCc2cccc(COCc3ccccc3)c2)cc1 32925139 KLOVDASNIXSKBJ-UHFFFAOYSA-N 375.468 4.271 0 40 GIAB Cc1ccc(-c2nc(-c3ccccc3OCC(=O)N3CCCCCC3)no2)cc1 33325272 SROSCPGUOQITJW-UHFFFAOYSA-N 391.471 4.493 0 40 GIAB Cc1noc(C)c1C(=O)Nc1nnc(SCc2ccccc2Cl)s1 35671816 XWNLRJZGIZUMMV-UHFFFAOYSA-N 380.882 4.341 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(Cc1ccco1)Cc1ccco1 36747814 JMGPMFYITIXBMQ-JOCHJYFZSA-N 390.439 4.366 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1 36872292 IEDAXZHBRALEJX-BJMVGYQFSA-N 393.224 4.260 0 40 GIAB CCc1nc2ccccc2c(C)c1C(=O)O[C@H](C)c1nc2ccccc2c(=O)[nH]1 37150858 XPODXXCTWSCMGI-CQSZACIVSA-N 387.439 4.260 0 40 GIAB O=C(NCCCc1ccc(F)cc1)C1CCN(Cc2ccccc2Cl)CC1 39755916 DBZSULGAIGYZCE-UHFFFAOYSA-N 388.914 4.440 0 40 GIAB Cc1[nH]c(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C 40013450 SZGQCNIKKVETDZ-QGZVFWFLSA-N 394.475 4.050 0 40 GIAB COc1ccc(-c2noc(CCC(=O)N3CCCCc4ccccc43)n2)cc1 40133957 FIUJSZANJGMHAA-UHFFFAOYSA-N 377.444 4.047 0 40 GIAB C[C@H](NC(=O)COc1ccc2cc(Br)ccc2c1)c1ccncc1 40141031 IUXXMXZOVWUVJF-ZDUSSCGKSA-N 385.261 4.254 0 40 GIAB C[C@H](OC(=O)c1scnc1Cl)C(=O)Nc1cc(Cl)ccc1Cl 40150412 WOJLVDCXMLMQLP-LURJTMIESA-N 379.652 4.287 0 40 GIAB CCN(C(=O)CCSc1ccccc1Br)c1ccc(OC)nc1 48374772 DUXNZLOXEAFEOC-UHFFFAOYSA-N 395.322 4.388 0 40 GIAB COCc1ccccc1C(=O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 55832100 LYHYRDMNNIHXIA-UHFFFAOYSA-N 392.430 4.154 0 40 GIAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)C[C@H]2C)c1 57413251 DCLHZNGGJUUAGW-MRXNPFEDSA-N 394.906 4.389 0 40 GIAB CCn1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccsc2c1=O 57425058 IKVIJUOFTHDYTJ-UHFFFAOYSA-N 393.921 4.171 0 40 GIAB COc1ccc(CCCNC(=O)COc2ccc(C(C)(C)C)cc2)cc1OC 65086619 YNEJHGUZKRKNAW-UHFFFAOYSA-N 385.504 4.129 0 40 GIAB CC(=O)N1CCCCC[C@@H]1C1CCN(Cc2ccccc2Br)CC1 71889330 AECDAUPPFXJJKP-HXUWFJFHSA-N 393.369 4.452 0 40 GIAB CCN(CC)Cc1ccc(-c2nnc(-c3cnc4onc(C(C)C)c4c3)o2)o1 71890732 HRCHVIFWOADPKM-UHFFFAOYSA-N 381.436 4.498 0 40 GIAB Cc1nc(C2(NC(=O)COc3ccc(Cl)c(Cl)c3)CCCCCC2)no1 78355165 FMWLHOJORUMEBQ-UHFFFAOYSA-N 398.290 4.430 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21 96052640 HRQKCWDZGTYGEN-SFHVURJKSA-N 396.556 4.324 0 40 GIAB CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1cccc(C(C)=O)c1 97081171 ZRMAKRXWEXTASP-SFHVURJKSA-N 389.496 4.143 0 40 GIAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1C 102625600 FEMKVCCWUYLTBN-LVXYXVKQSA-N 391.467 4.448 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1c1ncnc2sccc12 102974621 NPWIWIMGHRSRFN-AWEZNQCLSA-N 376.844 4.091 0 40 GIAB CC(C)(C)OC(=O)N1[C@H]2C=CC=C[C@H]1[C@H]1C=CC=C[C@@H]2N1C(=O)OC(C)(C)C 104277659 ABPILFDFGLFZDL-XLAORIBOSA-N 386.492 4.201 0 40 GIAB C[C@@H]1CN([C@H](CNCc2cc(F)ccc2F)c2c(F)cccc2Cl)CCO1 107335441 MPEJUPZVDJQQPK-BFUOFWGJSA-N 398.856 4.309 0 40 GIAB O=C(Nc1ccccc1)N1C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C1 107798591 OLHPGDQMWKWTJM-QAPCUYQASA-N 375.394 4.054 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)ccc3C)n2)cc1 219077021 SBUNRVIADYSMMO-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222775785 MHWJOUNYLYIYOA-LJQANCHMSA-N 380.532 4.178 0 40 GIAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1C(C)C 222820618 KUHNTOUCEFGLBJ-SFTDATJTSA-N 392.528 4.262 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223546814 PQSMNBYRPFDSAG-CQSZACIVSA-N 393.314 4.089 0 40 GIAB Cc1ccnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c1 224015993 TVFVNMHJXMBLQR-UHFFFAOYSA-N 375.925 4.078 0 40 GIAB COc1ccc(CSCC(=O)NCCOc2ccc(C)c(Cl)c2)cc1 224120613 IVYKOFIOISEJSO-UHFFFAOYSA-N 379.909 4.085 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224233687 SZVKGDCLVLMDOW-AWEZNQCLSA-N 394.924 4.084 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 224321021 PNLNQSZMQIGKQS-CVEARBPZSA-N 383.488 4.227 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225043643 PLEDZMNNKFLCDK-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225083378 GUHUGXXPRZAVRT-RTWAWAEBSA-N 394.559 4.486 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 225266473 XBOMQLSGGZVLGR-LBPRGKRZSA-N 384.423 4.468 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225399727 OLMGGCCCKQLWHI-HNNXBMFYSA-N 387.436 4.149 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225611686 KFEQPNZZPGPXTK-HMFYCAOWSA-N 376.541 4.187 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2cc(C)c(OC)cc2C)cc1 225731629 PCMRPFQCXLVFEJ-IBGZPJMESA-N 391.533 4.386 0 40 GIAB CCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OCC 225806304 DMLQGOMVLSYJDJ-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB Fc1ccc(C2(CNC(=S)Nc3ccc4c(c3)OCCO4)CCCC2)cc1 225810453 WJUQQHNSODIHIL-UHFFFAOYSA-N 386.492 4.395 0 40 GIAB CC1(C)CC(=O)[C@H]2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NN[C@@H]2C1 228978151 ICVQIIZUUFETOB-YPMHNXCESA-N 378.316 4.405 0 40 GIAB O=C(COc1ccccc1F)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257230913 GEMKTVFFCFSCIC-IBGZPJMESA-N 398.409 4.286 0 40 GIAB CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OCC)c1 409237459 WWESTKRAQWYHIZ-GZTJUZNOSA-N 386.835 4.235 0 40 GIAB CN(c1ccccn1)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1 1889168600 GSJNGODVHPBMLV-UHFFFAOYSA-N 391.437 4.160 0 40 GIAB O=C(c1ccc(F)c(Cl)c1)N1CCC[C@@](O)(COc2ccc(F)cc2)CC1 2037912375 KPKCCQHDPLCZHG-FQEVSTJZSA-N 395.833 4.054 0 40 GIAB CCOc1ccc(NC(=O)N2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)cc1 2087178717 ITWHORXBGQHLKS-UHFFFAOYSA-N 391.471 4.134 0 40 GIAB COc1ccccc1C1=NCc2nnc(CSC)n2-c2ccc(Cl)cc21 702135 OMGNTRSUGMJXAS-UHFFFAOYSA-N 384.892 4.143 0 40 GIAB COc1cc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc(OC)c1 1332665 AVIHHTKZRGTAPZ-UHFFFAOYSA-N 395.484 4.255 0 40 GIAB Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(-c2ccccc2)n1 1350672 FFMCWHCERMVPAV-UHFFFAOYSA-N 378.520 4.117 0 40 GIAB aggregator O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)c1 2309340 SDKUXPSREYOSGN-UHFFFAOYSA-N 378.359 4.029 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2354037 SDFKASUMLZQDEI-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472092 YYHUQMFRUWPOPU-JKSUJKDBSA-N 384.281 4.078 0 40 GIAB NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 2645749 KZSCPAPLETYBHY-UHFFFAOYSA-N 375.833 4.021 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1 3246834 JWFQEFCTTWFWIF-UHFFFAOYSA-N 398.484 4.200 0 40 GIAB O=C1/C(=C/Nc2ccccc2Cl)c2ccccc2C(=O)N1c1nccs1 3274179 VQTHQPDJCIJAES-SDNWHVSQSA-N 381.844 4.437 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N[C@@H]4C[C@H](C)CC(C)(C)C4)sc3nc12 4882672 DDDYVOVNAYOQHF-GXTWGEPZSA-N 383.517 4.162 0 40 GIAB CCCCCC(=O)N1CCC[C@H](c2nc(-c3ccc(OC)c(OC)c3)no2)C1 4890319 FSSDWFJNUGVLGZ-INIZCTEOSA-N 387.480 4.040 0 40 GIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)Cc1ccccc1 5359289 GVDHKBDVXYHXFW-CQSZACIVSA-N 398.557 4.481 0 40 GIAB COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)CC4)cc1 5408229 WJMJXJYEGROEHH-UHFFFAOYSA-N 382.412 4.286 0 40 GIAB biogenic,in-vitro C[C@H](CNC(=O)COc1ccc(Br)cc1Cl)c1ccccc1 5829505 GLUGYNJBSHGZLH-GFCCVEGCSA-N 382.685 4.401 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1 5946216 GEPLGORZGYWNLW-UHFFFAOYSA-N 378.428 4.049 0 40 GIAB O=C(OCc1nc2ccccc2s1)c1cccc(I)c1 6607423 AQNZDQALPXIBME-UHFFFAOYSA-N 395.221 4.258 0 40 GIAB CCOc1ccc(-c2nc3c(c(=O)[nH]2)Cc2cc(Cl)ccc2O3)cc1OC 6748579 CRHFYILZAKVPIP-UHFFFAOYSA-N 384.819 4.194 0 40 GIAB O=C(NCc1ccc(N2CCCC2=O)cc1)C(c1ccccc1)c1ccccc1 7490582 YPETUGHBHVCAAB-UHFFFAOYSA-N 384.479 4.262 0 40 GIAB COc1ccc([C@@H](NC(=O)CN(C)Cc2sccc2C)c2ccccc2)cc1 7614306 HTWUTLMUXRVJKC-QHCPKHFHSA-N 394.540 4.403 0 40 GIAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1 7651401 ACYDNQIYYUNCPB-JOCHJYFZSA-N 387.435 4.079 0 40 GIAB CC[C@@H](CO)NCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 8326293 FIMHXXSESYNGJU-HNNXBMFYSA-N 384.303 4.442 0 40 GIAB CCc1ccc2c(CC(=O)NCc3ccc(CN4CCCC4)cc3)coc2c1 8430172 AKGCINSSQJVMIN-UHFFFAOYSA-N 376.500 4.450 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccc3[nH]c(C)nc3c2)c2ccccc2c1=O 9115856 CTLYYHVKJJNECY-UHFFFAOYSA-N 389.459 4.024 0 40 GIAB OCCOCCNc1nc(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3 9336244 XVOGQWQYOOVYFE-ZHACJKMWSA-N 395.528 4.161 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)NC1CCCCCC1 10327081 NLOYOSNCQVJDHC-UHFFFAOYSA-N 378.516 4.164 0 40 GIAB CC(C)/N=c1\ccccn1C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 11374342 VLVSYRZQSHXYEU-UFWORHAWSA-N 379.074 4.494 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12 11902564 HFSKDIOLUQBBHA-UHFFFAOYSA-N 395.415 4.241 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)N2CCn3c(C)ccc3[C@H]2CC)[nH]n1 12147502 NVZRMBZFUSMJFE-LJQANCHMSA-N 378.476 4.192 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1-c1csc(CC(=O)Nc2cccc(C)c2)n1 12773562 QSDQMCRFELDJPL-UHFFFAOYSA-N 397.500 4.421 0 40 GIAB CCOc1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12982639 PLZFEAXKVPYVFH-UHFFFAOYSA-N 396.512 4.480 0 40 GIAB Cc1ccccc1CC(=O)Nc1ccnn1Cc1ccccc1Br 13005263 WDMYZUKIENWWRB-UHFFFAOYSA-N 384.277 4.184 0 40 GIAB CCc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13040465 WPMCLCVLAOBBFB-UHFFFAOYSA-N 387.501 4.033 0 40 GIAB Clc1cccc(Cl)c1CN(CCCN1CCOCC1)Cc1ccncc1 13989989 ZEELQAGXYHZQOC-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2OCc2ccc(F)cc2)cc1OC 14108565 BTSNPVIIVRLYKT-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB CC[C@H](NC(=O)c1ccccc1I)c1ccc(C)cc1 14602595 RIIGVVWBGJEHHO-INIZCTEOSA-N 379.241 4.481 0 40 GIAB CCCc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 14729129 DFIKBYCOOLXKNH-UHFFFAOYSA-N 383.517 4.084 0 40 GIAB CN(CCCNC(=O)c1cc(Br)ccc1Cl)c1ccccc1 17826833 VMCVFMRDCLSFEE-UHFFFAOYSA-N 381.701 4.359 0 40 GIAB Cc1cc2cc(NC(=O)Cn3c(C)nc4ccccc4c3=O)cc(Cl)c2o1 19715268 WCQABAZFPPUKEY-UHFFFAOYSA-N 381.819 4.052 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 20105749 DABDLYCJZJZAKX-GOSISDBHSA-N 380.488 4.254 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1noc(-c2ccc(Cl)cc2)n1 21800667 VARWTBSUSFXBCE-CQSZACIVSA-N 375.787 4.325 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccc(C)cc2)cc1OC 25612378 DPEADFYOAILVRF-IBGZPJMESA-N 381.472 4.339 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1C 27794389 ILKPAPIPVVHRQF-HNNXBMFYSA-N 381.432 4.076 0 40 GIAB CC[C@@H](NC(=O)COc1cccc(NC(=O)c2ccco2)c1)c1ccc(C)cc1 28426951 JWZCOEZKDFDXRE-HXUWFJFHSA-N 392.455 4.487 0 40 GIAB COc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1COc1ccc(C(C)C)cc1 36624068 KDIHHYNMJYJXBC-QUCCMNQESA-N 387.501 4.186 0 40 GIAB COc1cc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc(Cl)c1OC 36714801 LDRRONKQPVBUOY-LJQANCHMSA-N 382.847 4.272 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)cc1 40117394 SMKJQBLSBAGZSD-FQEVSTJZSA-N 389.492 4.032 0 40 GIAB O=C(Cc1ccc(-n2cccn2)cc1)Nc1nc(-c2ccc(F)cc2)cs1 40128881 AFUHVGXWCGQPKP-UHFFFAOYSA-N 378.432 4.316 0 40 GIAB CC[C@@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 40156979 FGNNIUFJOCRJQP-MRXNPFEDSA-N 395.377 4.166 0 40 GIAB COc1ccc(F)cc1[C@H](C)NC(=O)/C=C/c1c(Cl)nc2sccn12 46400210 JGQRPLPBMRZGFC-RWCYGVJQSA-N 379.844 4.088 0 40 GIAB Cc1[nH]ncc1CCCNC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 58434009 YXWJOGJTBNVCQQ-UHFFFAOYSA-N 392.463 4.116 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)N(C3CCC(C)CC3)C3CC3)c2=O)c1 64784234 KCFGMPCOOLJCGO-UHFFFAOYSA-N 378.516 4.388 0 40 GIAB CCN(C)Cc1cccc(CNC(=O)Nc2ccccc2Br)c1 65565329 HGUJSHICALNDJY-UHFFFAOYSA-N 376.298 4.223 0 40 GIAB CC[C@@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nc2cc(C)[nH]c2c1=O 67238908 RPRUOVGLRVDMOG-OAHLLOKOSA-N 398.532 4.352 0 40 GIAB CCOC(=O)c1oc2ccccc2c1CN1C[C@@H](C)C(=O)Nc2ccccc21 72305671 BERRWSXBWSFDSK-CQSZACIVSA-N 378.428 4.204 0 40 GIAB CCc1nnc(Nc2cncc([C@H]3CCCN3Cc3ccccc3F)n2)s1 72376210 GLOMTOYNMRVUMB-MRXNPFEDSA-N 384.484 4.110 0 40 GIAB COc1cc([C@H]2CC(c3cc4ccccc4o3)=NN2C(C)=O)cc(OC)c1OC 78549332 BOCLCZNGZIBHIN-QGZVFWFLSA-N 394.427 4.156 0 40 GIAB COc1cc(NC(=O)N(C[C@@H]2CCCO2)C2CCCC2)ccc1Br 83921506 WBBYLABHMZBTET-HNNXBMFYSA-N 397.313 4.413 0 40 GIAB O=C(COc1cccc2ccccc12)Nc1cc(OCc2ccccc2)ncn1 90593542 FCLCOIKHMXSYQT-UHFFFAOYSA-N 385.423 4.226 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 96627725 JQJNERCKHSFXES-IBGZPJMESA-N 381.495 4.277 0 40 GIAB CCOc1ccccc1-c1csc(NC(=O)c2cccnc2-n2cccn2)n1 96998873 BZMDJRZWNGNZHK-UHFFFAOYSA-N 391.456 4.042 0 40 GIAB O=C(Cc1cccc(OCC(F)(F)F)c1)OC[C@@H]1CCN(c2ccccc2)C1 97141510 NUHHURAPOJCUEF-QGZVFWFLSA-N 393.405 4.240 0 40 GIAB Cc1cc(Br)ccc1-c1oc(/C=C\C(N)=O)cc1Br 208755260 XNFIYZJVHKQGTC-HYXAFXHYSA-N 385.055 4.279 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222740139 HUPSMXYOWWCGNY-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 222934585 LNEJNHUEKNIGDX-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 222965406 INBPHVHVZLQVQI-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2cccc(C)c2)no1 223002103 IPGUMMWIYASIPX-IBGZPJMESA-N 379.460 4.136 0 40 GIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 223069499 PPXRONSWEHAZCE-LEWJYISDSA-N 393.512 4.351 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 223814417 GDTQVWWYSMRMHA-GOSISDBHSA-N 396.506 4.153 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1 223840418 BRXVCOKEMYZECF-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1Cl 223981575 SQQFOKUGYOCUSG-UHFFFAOYSA-N 397.924 4.003 0 40 GIAB Cc1cc(NC(=O)COc2ccc3c(c2)CCCC3)ccc1N1CCCC1=O 223987120 ALYQLEFGWIJHEJ-UHFFFAOYSA-N 378.472 4.018 0 40 GIAB Cc1c(Br)cnc(NC(=S)NC2CCCC2)c1Br 224033803 FIWGGNUUNJXBEK-UHFFFAOYSA-N 393.148 4.144 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 224591831 NNQBZMJSEKDTDV-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)[nH]1 225059477 CLEZBQYZHCNUAG-SFTDATJTSA-N 391.544 4.193 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 225461107 AVYIGGLKZIEGBR-DENIHFKCSA-N 380.532 4.341 0 40 GIAB Cc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225638223 DTRQESBZCSHABD-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C(=O)OC)c1 225840392 TZWJEUGQFAKZPS-OAQYLSRUSA-N 379.497 4.430 0 40 GIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cncs4)CC3)C[C@@H]21 257255737 KIRDDHXQZYOANJ-QFBILLFUSA-N 398.528 4.314 0 40 GIAB Fc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)cc1 306125954 DGYFWGMDZSOSQI-JOCHJYFZSA-N 381.426 4.003 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)Cn1nc(COc2ccccc2)oc1=S 409176065 XWDADDFHXRPPIK-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB CCCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 1264443649 RWZWLKIBWHRWDG-HXUWFJFHSA-N 398.478 4.223 0 40 GIAB Cc1nc(C)c(CN2CCC[C@@]3(CCC(=O)N3Cc3ccccc3)CC2)s1 1565541863 FUTRAFKKGSUEQQ-JOCHJYFZSA-N 383.561 4.307 0 40 GIAB COCCN(C(=O)[C@@H]1CC[C@@H]1c1ccc(F)cc1)[C@H]1CCCc2cccnc21 1616042593 GRAPRYNDYSKRJB-NJYVYQBISA-N 382.479 4.267 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc2c(c1)OCO2 707012 QYSLSYFPUXHOFI-UHFFFAOYSA-N 384.482 4.274 0 40 GIAB O=C1c2ccccc2C(=O)N1CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2 1298908 VJUZATDKVWJPRZ-IBGZPJMESA-N 399.446 4.428 0 40 GIAB COc1ccc(C)cc1NC(=O)COC(=O)C1(c2ccccc2F)CCCC1 3225292 ZWYXHQOOOZAUNM-UHFFFAOYSA-N 385.435 4.136 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1 3316787 BYROFWNGZMAXLW-LLVKDONJSA-N 380.238 4.351 0 40 GIAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nncs3)n2)cc1 5054510 ZRYUWFBQBVNGDB-SNVBAGLBSA-N 376.532 4.343 0 40 GIAB Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccccc1F)CSC2 5077579 DGFGEOQLYZSQLU-UHFFFAOYSA-N 383.448 4.084 0 40 GIAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)c4ccccc4Br)cc1c32 5153702 IGQQTSZHBVYWPQ-LLVKDONJSA-N 385.261 4.098 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)c(C)c1 5681718 PTLOGCBDGOESTQ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB C[C@@H](NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12)c1ccccc1 6099587 OQNSOZBJZDKFHT-SNVBAGLBSA-N 381.288 4.006 0 40 GIAB O=C(NCCCO)c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1 6112689 ZVDZGODRLWVWDT-UHFFFAOYSA-N 379.847 4.149 0 40 GIAB biogenic CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)C)cc3)cc2)CC1 6239239 YEUHHMLCHCWYPR-UHFFFAOYSA-N 393.531 4.367 0 40 GIAB Cc1cc(I)cnc1NC(=O)c1cccc(OC(C)C)c1 6572493 LPEOICASIDPXIC-UHFFFAOYSA-N 396.228 4.034 0 40 GIAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)cc1 6616943 GEAVFAUQAQHUCR-UHFFFAOYSA-N 376.865 4.288 0 40 GIAB Cc1c(C(=O)N2CCCC2)sc2ncc(C(=O)c3ccc4ccccc4c3)n12 6662265 XDIXHJSDUMLWOJ-UHFFFAOYSA-N 389.480 4.324 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1 6967177 IZOKVXGEMBNQMZ-UHFFFAOYSA-N 392.528 4.063 0 40 GIAB Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2F)cc1 7338139 QYCDGVAARZTHHX-INIZCTEOSA-N 395.434 4.034 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1F 7763796 ADOKSVOFXZKPDK-UHFFFAOYSA-N 389.477 4.464 0 40 GIAB CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 7881837 NSJRLGNQHKZULB-CQSZACIVSA-N 387.277 4.003 0 40 GIAB O=C(CSc1ncccn1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 7977518 JXUMDPWFVAPXDP-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB Cc1ccc(C(=O)[C@H](OC(=O)Cn2c(C)csc2=O)c2ccc(C)cc2)cc1 7978826 UPHFILLEIIMSDG-OAQYLSRUSA-N 395.480 4.002 0 40 GIAB Cc1c(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)oc2ccccc12 7987235 ZVPGFBVLCNBAMM-UHFFFAOYSA-N 394.452 4.275 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1 8614025 WPWLUJDWGZPJKC-OAHLLOKOSA-N 375.400 4.279 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1 8729186 CJFFIALYYGRZRA-UHFFFAOYSA-N 385.533 4.226 0 40 GIAB CC(C)Oc1cccc(CNC(=O)C2CCN(Cc3ccccc3F)CC2)c1 9062701 OMUZXGAKLAIFJM-UHFFFAOYSA-N 384.495 4.141 0 40 GIAB CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2ccccc2c1=O 12415707 WDCCPLWDHCXXDN-UHFFFAOYSA-N 378.457 4.067 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1cccc(OC(F)(F)F)c1 12869950 UOMIUBPASDSTAR-UHFFFAOYSA-N 382.363 4.350 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1 12912474 GMDSZLXODCYSTM-MRXNPFEDSA-N 398.862 4.108 0 40 GIAB O=c1c2c(-c3ccccc3)csc2ncn1Cc1noc(-c2cccs2)n1 12926016 XSFZPRXHJIXURM-UHFFFAOYSA-N 392.465 4.285 0 40 GIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)OCc1nc2ccccc2s1 12961091 UUBRMMQCLQZXFZ-UHFFFAOYSA-N 375.833 4.007 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 13005774 VNIOLGJOKQNFPT-UHFFFAOYSA-N 390.418 4.371 0 40 GIAB CCCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@@H](O)C4)cc3)cc2c1 13563076 WGUVLYWBKUMLNP-JOCHJYFZSA-N 391.515 4.054 0 40 GIAB COc1cc(CNC(=O)c2ccc(Br)cc2)ccc1OC(C)C 13648224 XXQGISUMUYHHJB-UHFFFAOYSA-N 378.266 4.175 0 40 GIAB COc1cc(C)c(C)cc1S(=O)(=O)NCC1(c2cccs2)CCCC1 13804501 KFMWVMRIVXEPKI-UHFFFAOYSA-N 379.547 4.164 0 40 GIAB C[C@H](NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)CCCC2 14123973 SSQALQSYHYGDEF-INIZCTEOSA-N 380.488 4.016 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(Cl)cc1Cl 15582774 MRNIAXFWMWQRJP-UHFFFAOYSA-N 394.233 4.432 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CSCC(=O)Nc2cccc(C)c2)cc1 15597755 UJEHPPHSWSIISB-FQEVSTJZSA-N 398.528 4.039 0 40 GIAB CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16750452 JMEQEOZVMUDIQM-DYESRHJHSA-N 389.451 4.080 0 40 GIAB COc1ccccc1C1(CNC(=O)c2cc(Cl)ccc2Cl)CCOCC1 16969937 YJKLPASFGDXOHM-UHFFFAOYSA-N 394.298 4.480 0 40 GIAB Cc1ccc2c(CC(=O)N3CCCN(C)c4nc5ccccc5nc43)coc2c1 17364455 OMTWBRMHQSTEHY-UHFFFAOYSA-N 386.455 4.100 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)c2sc(-c3cccs3)nc2C)c(C)c1 17960980 VYJGIXAVOKLQDI-UHFFFAOYSA-N 399.541 4.474 0 40 GIAB Cc1ccc([C@H](NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)c2cccnc2)cc1 19136551 PBQZXFWBFBVCPK-ZHRRBRCNSA-N 376.504 4.054 0 40 GIAB COc1ccc(CN(Cc2ccc(N3CCCC3=O)cc2)C[C@@H]2CCCO2)cc1 19554751 UUFCLNRMRYTSHF-QHCPKHFHSA-N 394.515 4.003 0 40 GIAB CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CCC2)C1 19591033 SJHFAAPXYCFERR-QHCPKHFHSA-N 396.556 4.113 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20038689 NJSBYTDBGQPFMT-MAIVGLDJSA-N 398.934 4.355 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 20456421 VKNVREQFPWKTGA-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB COc1ccc(-n2c(C)nc3ccc(NC(=O)CC4CCCC4)cc3c2=O)cc1 23143843 KBZAQSQLYSPYNA-UHFFFAOYSA-N 391.471 4.222 0 40 GIAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccncc1 24758183 XUCAWECOVQNGMS-GOSISDBHSA-N 396.372 4.496 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)c(Cl)c1 25366180 AFDBZOULVNMTEZ-UHFFFAOYSA-N 391.832 4.261 0 40 GIAB O=C(CSc1nccn1Cc1ccccc1)c1ccc2c(c1)OCCCO2 26043136 ORWKAKOFAYFGRJ-UHFFFAOYSA-N 380.469 4.068 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)OCc1cc(Cl)c2c(c1)OCCO2 26052974 WINBECWZIONFAZ-UHFFFAOYSA-N 385.803 4.432 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1 26128342 OVDAOFIZYNHIKM-OAHLLOKOSA-N 379.485 4.044 0 40 GIAB O=C(COc1cccc(NC(=O)c2ccco2)c1)Nc1nc2ccccc2s1 28888003 NPCOWCBJLNFPGW-UHFFFAOYSA-N 393.424 4.159 0 40 GIAB CC(C)COc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1Cl 30512263 UQJOOAJDVFJVML-UHFFFAOYSA-N 381.881 4.031 0 40 GIAB Cc1ccc([C@@H](NC(=O)NCCCN2CCCCCC2=O)c2cccs2)cc1 32794859 CAZTYMZGRGDVMN-OAQYLSRUSA-N 399.560 4.238 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3cccc(OC)c3OC)ccc2s1 32824781 YZNLFRYKVWAJOV-UHFFFAOYSA-N 385.441 4.348 0 40 GIAB O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccc(Nc2ccccc2)cc1 32909645 ODYUKHZNLAYBLN-UHFFFAOYSA-N 387.361 4.249 0 40 GIAB CN(Cc1ccccc1)C(=O)COc1ccc(-c2nc(-c3ccccc3)no2)cc1 33012585 QSRWNKXVCMWMAJ-UHFFFAOYSA-N 399.450 4.441 0 40 GIAB c1cc(OC2CCCCC2)ncc1-c1noc([C@@H]2CCCN2C2CCOCC2)n1 35425524 SKHIRCMNTCVOEX-IBGZPJMESA-N 398.507 4.159 0 40 GIAB biogenic,in-vitro CCCN1CCCc2cc(CCNS(=O)(=O)c3cccc(Cl)c3)ccc21 35588102 JZISJOAXSBSMGB-UHFFFAOYSA-N 392.952 4.024 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1OC 35596688 VILIDBBHHQQZRS-WYMLVPIESA-N 389.455 4.030 0 40 GIAB O=C1CCc2cc(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)ccc2N1 40012218 KXVKSQZFDRZHPO-UHFFFAOYSA-N 381.432 4.010 0 40 GIAB COc1ccc(OC)c(NC(=O)N[C@H](C)c2cccc(Br)c2)c1 40097978 SIPNCTBJAKUMGQ-LLVKDONJSA-N 379.254 4.349 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N[C@@H](C)CCc2ccc(O)cc2)n1 40104879 HXYJOAUTLYTZKT-HNNXBMFYSA-N 378.476 4.338 0 40 GIAB COc1ccc(F)cc1-c1csc(NC(=O)[C@@]2(C)CC2(Cl)Cl)n1 40111326 IPXDYCKONILJJC-CQSZACIVSA-N 375.252 4.480 0 40 GIAB CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 41091885 LAVJLPLYTXWEES-UHFFFAOYSA-N 391.489 4.272 0 40 GIAB C[C@H]1CN(c2ccc(N[C@@H](C)c3nc(C(C)(C)C)no3)cc2F)C[C@@H](C)O1 56177339 VLFVGFXHVBANNJ-MJBXVCDLSA-N 376.476 4.293 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(CC2CCCC2)CC1 58009884 ZFMGVAYNTXVSPC-UHFFFAOYSA-N 385.430 4.361 0 40 GIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)c1ccc2c(c1)NC(=O)CO2 58079582 WMTBZDVXLJMORR-NSHDSACASA-N 398.415 4.175 0 40 GIAB CCCCO[C@@H](C)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 58108092 IQYDWOVRUFZFNR-IBGZPJMESA-N 391.515 4.420 0 40 GIAB C[C@@H](NC(=O)CCc1c[nH]c2ccccc12)c1nc(-c2ccc(F)cc2)no1 58175120 FCUDSWHBDNIPDD-CYBMUJFWSA-N 378.407 4.167 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 58332077 SCUMFUGJRSXQLP-UHFFFAOYSA-N 392.931 4.277 0 40 GIAB COc1ccc(-c2noc(Cc3nnc(-c4cc(C)cc(C)c4)o3)n2)cc1OC 65185581 NXZARLVRBMZYQN-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)Nc1ccccc1CS(C)(=O)=O 69821394 QAVMHYLDLAWPFY-AWEZNQCLSA-N 386.473 4.202 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)[C@@H](C)C(=O)Nc3ccccc3)cs2)cc1 71801244 WLVBOSYMGZUOGI-QWXGXRTQSA-N 384.526 4.394 0 40 GIAB Cc1cc(N2CC[C@@H](c3c(C(=O)N(C)C)sc4ccccc34)C2)nc(C)n1 72352433 WDBKIOHCIMCXKU-OAHLLOKOSA-N 380.517 4.004 0 40 GIAB CCN(CC)[C@H]1Oc2cc3c(cc2[C@@H](c2cccc(OC)c2OC)[C@H]1C)OCO3 73296400 XFZQJONSCZRGGL-NZCIYTFRSA-N 399.487 4.261 0 40 GIAB COc1cc(OC)c(NC(=O)NC2(c3nc(C)no3)CCCCC2)cc1Cl 77197376 WFOHKAAYXDABFY-UHFFFAOYSA-N 394.859 4.030 0 40 GIAB COc1ccc(Cc2nnc3sc(-c4sc(C)nc4C(C)C)nn23)cc1 95479352 JBQKPLQSEWAVDY-UHFFFAOYSA-N 385.518 4.341 0 40 GIAB O=c1[nH]n(C2CCCC2)c2c1[C@@H](c1ccc(O)c(Cl)c1)SCC(O)=N2 95480979 QIAJHRGAEQGKBO-OAHLLOKOSA-N 379.869 4.075 0 40 GIAB O=C(NCCc1cccc(F)c1F)Nc1cccc(OCc2cccnc2)c1 95958713 LLPBZPIOMXXEJD-UHFFFAOYSA-N 383.398 4.303 0 40 GIAB CC(=O)OCCCc1cccc(NC(=O)c2cc(Br)ccc2F)c1 96012053 ZDNUBJZSUFSIMJ-UHFFFAOYSA-N 394.240 4.336 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21)N1CCCC1 96053204 ICIGOOSUXTVDQU-IBGZPJMESA-N 394.515 4.193 0 40 GIAB Cc1cccc(C)c1N1C(=O)C[C@@H](Nc2ccc(NC(=O)CC(C)C)cc2)C1=O 102008415 OTLXVAFUWQFQDN-LJQANCHMSA-N 393.487 4.032 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@H]2c2cccnc2)C[C@@H](c2cccc(Cl)c2)C1 102676599 NMMIKHNNVREMII-KUHUBIRLSA-N 377.835 4.392 0 40 GIAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C1=O 102758955 GKRZWPGGLFLQQA-FDFHNCONSA-N 384.435 4.046 0 40 GIAB COCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2ccccc12 104899898 FOTDWGDKOROBFO-IWSXDTNSSA-N 399.487 4.065 0 40 GIAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1 218976133 QRFUUDVMHLKPHH-UHFFFAOYSA-N 386.495 4.224 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 222967692 HNJCPSKIEXVVQX-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2cccc(C)c2)no1 222973104 XOUIJSUAFRUYPG-GOSISDBHSA-N 379.460 4.136 0 40 GIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1C 223456710 BYCZVCHJOLRPCR-LEWJYISDSA-N 391.544 4.088 0 40 GIAB Cc1ccc(OCCNC(=O)Cc2cccc(Br)c2)cc1Cl 224193938 BQFVBSDGFONZBQ-UHFFFAOYSA-N 382.685 4.149 0 40 GIAB COc1ccc(Cl)cc1C(=O)NCCn1nc(-c2cccs2)cc1C 225577259 UROLEMINOKZNMP-UHFFFAOYSA-N 375.881 4.012 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCC(C)CC1 225640374 CSPMUAQZLJDJOP-UHFFFAOYSA-N 388.552 4.331 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Cl)cc21)Nc1cccc(Br)c1 225733966 RNOPSOSYZLCWQA-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB O=C(CCSc1ccccc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1 225738753 BJDMXBHABQKINX-GOSISDBHSA-N 378.497 4.397 0 40 GIAB COc1ccccc1NC(=O)CCc1nc(-c2cccc(C(F)(F)F)c2)no1 225804150 AHWVJDUPJVNKSB-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB CN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 226855822 BLEKXVUXOIYLQW-UHFFFAOYSA-N 394.663 4.170 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 240651505 AGARBPAUADOZIT-LBPRGKRZSA-N 397.689 4.316 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)[C@@H]3CC=CCC3)CC2)on1 257273512 NGWNPUKQVOBSKU-GUDVDZBRSA-N 394.519 4.495 0 40 GIAB Cc1nc(NC(=O)c2ccc3ccccc3c2)ccc1I 408619234 ALKJBWKPYHLQQQ-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3cccc(C)c3C)c(=S)o2)cc1 409162949 JUUMLOPIQHZVDP-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1cc(C)n([C@H](CNC(=O)CSCc2ccccc2)c2ccsc2)n1 575614143 ORSLUTVKYOECCH-LJQANCHMSA-N 385.558 4.200 0 40 GIAB COc1ccc(-c2n[nH]cc2C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 604419446 RWIUFXQYGDSHQN-IBGZPJMESA-N 389.459 4.089 0 40 GIAB O=C(Cc1cc2ccccc2c(O)n1)N1CCC(c2ccc(F)c(F)c2)CC1 648270647 JRYZPPARISWVLD-UHFFFAOYSA-N 382.410 4.167 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615153317 BXOBPSQHUDJYBA-UTKZUKDTSA-N 399.510 4.269 0 40 GIAB CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(C(=O)Nc2cccs2)C1 1889151990 WGWQFCQTJZCUDN-LBPRGKRZSA-N 384.427 4.295 0 40 GIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(C)c(C)c1 812099 WAPQAVPWNHUFHY-UHFFFAOYSA-N 394.427 4.175 0 40 GIAB O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1ccc(Cl)cc1 826822 WZPAHTWXFUVLJA-UHFFFAOYSA-N 392.842 4.130 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)c1 998175 KFLPZTTUZIQWAF-UHFFFAOYSA-N 397.434 4.262 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2411295 LYMMTOHIPVYNAI-RTBURBONSA-N 391.475 4.028 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N2C(=O)CCSC2=N1 2484739 NZFBZGHOEBYODC-HXUWFJFHSA-N 392.480 4.080 0 40 GIAB O=C(CNC(=O)c1cnc(Cl)cc1C(F)(F)F)c1cccc(Cl)c1 2557747 VWKMFCPDOUSXBZ-UHFFFAOYSA-N 377.149 4.020 0 40 GIAB Clc1ccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)cc1 2688970 YGFVAGXEOVXZRL-HNNXBMFYSA-N 379.851 4.189 0 40 GIAB CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(Oc2ccccc2)c1 3245969 TVPTYHNVBNONFZ-UHFFFAOYSA-N 375.424 4.294 0 40 GIAB CCCCn1c(=O)c(CCC(=O)OCc2ccc(F)cc2)nc2ccccc21 3302503 MUTWFXSAAPHCJM-UHFFFAOYSA-N 382.435 4.012 0 40 GIAB CCOC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(OCC)cc1 4162663 YDNHEGJLZDYDNW-UHFFFAOYSA-N 383.400 4.026 0 40 GIAB COc1ccc(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)cc1OC 4340134 AJBVJCHHBHWVSC-UHFFFAOYSA-N 382.412 4.429 0 40 GIAB biogenic CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccccc4F)c3)nn12 4556481 YCGSUUSNRYHCMV-UHFFFAOYSA-N 381.436 4.115 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)CCC(=O)OC1CCC(C)CC1 4594263 PWUWHWWBRJVBAH-UHFFFAOYSA-N 388.483 4.176 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)C(C)C)c3ncnn32)cc1 4816759 JRICMETWJHYPBD-SFTDATJTSA-N 390.487 4.319 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1 4822917 PIASZWAKFDXUIF-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(C)cc3)CC2)cc1 4857577 LFKHLXHMPRZCLI-UHFFFAOYSA-N 381.545 4.149 0 40 GIAB COc1ccc(C(=O)N2C(=S)C(c3ccc(C)cc3)=NC2(C)C)cc1OC 4891957 MRHJMRVDKKVQPZ-UHFFFAOYSA-N 382.485 4.021 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cc(Cl)cc(Cl)c1 5079856 WIDKAQQPZCNMHC-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N1CCc2ccccc2C1 5147289 DVIYSEHZSUKHHJ-UHFFFAOYSA-N 391.471 4.329 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 5149541 WBGXEVVNYOMSCL-QGZVFWFLSA-N 389.436 4.011 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)N(c1ccccc1)C1CCCCC1 5208409 DIMKMDDPGNETGY-UHFFFAOYSA-N 377.444 4.481 0 40 GIAB O=C(Nc1cccs1)Nc1nnc(SCC(=O)c2ccccc2)s1 5253715 FRRCWEUCZVMNFL-UHFFFAOYSA-N 376.488 4.219 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)cc1OCC 5441224 IRLNQBZUDRRMTF-UHFFFAOYSA-N 382.460 4.253 0 40 GIAB Cc1cccc(N2C[C@H](C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2=O)c1C 6084901 NZUKBIWEBWSBEU-IAVIKHRSSA-N 394.559 4.377 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc1Cl 6207820 HLQHDSHLVPECMQ-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(CN2CCCCC2)cc1 6547434 PJQWPNHJHNQOJJ-UHFFFAOYSA-N 397.544 4.116 0 40 GIAB COCCn1c(C)cc(C(=O)COc2ccc(C)cc2Br)c1C 6628342 MINFEWZQNAIDAC-UHFFFAOYSA-N 380.282 4.084 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 7147503 XXIBAUKXGPOKCL-ZRGWGRIASA-N 377.550 4.462 0 40 GIAB COc1cc(-c2nnc(SC[C@H]3CC3(Cl)Cl)o2)cc(OC)c1OC 7161219 NBCJDIMDGOMGKD-SECBINFHSA-N 391.276 4.048 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccccc2C#N)C(=O)O)o1 7603757 YXWWAOFRVBHWGU-ZDLGFXPLSA-N 393.424 4.047 0 40 GIAB Cc1nnc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n1C1CC1 7617344 ZJLOTHUHNTVNFV-UHFFFAOYSA-N 392.528 4.243 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 7823827 LQYJXHMJWIXEGM-UHFFFAOYSA-N 397.906 4.205 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 8394786 DWRKVMHLNFQUEW-UHFFFAOYSA-N 392.455 4.036 0 40 GIAB Cc1ccc2cc(-c3noc(-c4ccccc4Br)n3)c(=O)[nH]c2c1 9192215 CRRDFDFQUMYRHO-UHFFFAOYSA-N 382.217 4.316 0 40 GIAB Cc1csc2nc(CN3CCc4sccc4[C@@H]3c3ccccc3)cc(=O)n12 9254614 KXNGTVYLOOHYJP-FQEVSTJZSA-N 393.537 4.274 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 10337353 XCBAZLUZJAHLMU-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)OCCOc1ccccc1F 11491146 ZUGGJQDYCJXMRX-UHFFFAOYSA-N 399.443 4.400 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 11585288 MKQGVJFFSDFVLE-QGZVFWFLSA-N 376.485 4.469 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2csc3nc(-c4ccc(F)cc4)cn23)cc1 11902672 TZXQPSOXKZMRBP-UHFFFAOYSA-N 394.431 4.413 0 40 GIAB CC(C)c1cc(C(=O)Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)n(C)n1 12193138 HONAARCWWPEIIJ-UHFFFAOYSA-N 379.416 4.317 0 40 GIAB Cc1ccc([C@@H](C)C(=O)N2CCC(c3nnsc3-c3cc(C)no3)CC2)cc1 12224105 CSYHQGUMSRCFOY-OAHLLOKOSA-N 396.516 4.320 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cc1 12292186 NVSUEPUFZJBFGK-IBGZPJMESA-N 379.422 4.031 0 40 GIAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC2CCCC2)cc1 12706124 CQWLNCREEKYCDG-BZZOAKBMSA-N 392.455 4.355 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)c1sc(NC(=O)c2ccco2)cc1C 12789476 YMUMOMLCTROUEE-CYBMUJFWSA-N 384.457 4.401 0 40 GIAB Cc1cnc(NC(=O)c2cc(Br)c(Br)s2)s1 12817953 VVGXTGBMVHFSME-UHFFFAOYSA-N 382.102 4.290 0 40 GIAB Cc1cccc(OCC[S@](=O)[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 12913491 ZLLMQMAJLADMMO-XGCWNURASA-N 387.545 4.447 0 40 GIAB COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 12980587 RZQBRTXWZVBADT-HGZMWJMZSA-N 392.480 4.460 0 40 GIAB C[C@H](NCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)c1ccccc1F 13010746 XCUWKPBQSMOAMV-HNNXBMFYSA-N 378.451 4.178 0 40 GIAB COC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 13810022 CUKFOUZRERNXIL-WQRHYEAKSA-N 392.436 4.055 0 40 GIAB CC(C)(C)CC(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944379 ODSYCSICKPXASR-LLVKDONJSA-N 392.912 4.087 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(-c4nccs4)c3C)ccc12 14223628 KGGBPXOQEGWIAW-UHFFFAOYSA-N 394.452 4.227 0 40 GIAB COCCCNc1nc(Nc2ccc(F)cc2)c2cnn(-c3ccccc3)c2n1 16942580 LJPGMQCZADCDHH-UHFFFAOYSA-N 392.438 4.147 0 40 GIAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1C 17053234 WJMFYKNCHLFCOE-UHFFFAOYSA-N 382.441 4.418 0 40 GIAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)c1 17250577 RGSOSDVATFLLHG-UHFFFAOYSA-N 384.505 4.197 0 40 GIAB Cc1cc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)C2CCCCC2)on1 19121759 WCASLQNCELOFON-SFHVURJKSA-N 397.523 4.140 0 40 GIAB O=C1NCCN(C(=O)C2CCCCC2)C[C@@H]1Cc1ccccc1-c1cccs1 19348553 HFJBDYRLUFDFOQ-IBGZPJMESA-N 396.556 4.113 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2cccc3c(=O)cc(C)[nH]c23)cc1 19719127 KLQUZBZYKKOBMV-FQEVSTJZSA-N 376.456 4.213 0 40 GIAB COc1cccc(CN2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)c1 20403818 PDEJOBXADTVEGU-UHFFFAOYSA-N 385.847 4.424 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCc1nc(-c2cccc(C(F)(F)F)c2)no1 21521419 FWMXODDVUCRAFV-UHFFFAOYSA-N 397.740 4.087 0 40 GIAB CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 22532384 AHQNBYVWRXNQAH-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB CN(Cc1nc(O)c2ccc(Cl)cc2n1)Cc1ccccc1N1CCCC1 23761481 DUQCFALVIYFQFX-UHFFFAOYSA-N 382.895 4.221 0 40 GIAB C[C@H]1CN(Cc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)cc2)C[C@@H](C)O1 25095674 DFCAJLHVSVTMMP-QGWWYQLQSA-N 398.469 4.147 0 40 GIAB COc1ccc(OC)c([C@@H](C)NCc2cc(Cl)c3c(c2)OCCCO3)c1 26316323 ZACRWVSCNZTRDW-CYBMUJFWSA-N 377.868 4.369 0 40 GIAB COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N=C3O)cc2)c1 26608520 GMQNUOKFNOLFMA-BOPFTXTBSA-N 387.482 4.482 0 40 GIAB CC(=O)N1CCc2cc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)ccc21 26902227 PWUTYEQTKFZMRJ-UHFFFAOYSA-N 390.464 4.469 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CCCc1nc2ccccc2s1 27395742 CHBDRBGIUGIDDW-UHFFFAOYSA-N 381.501 4.398 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N3CCC[C@@H](C)C3)cc2)c(C)c1Br 27970278 JWUJGGXHZJIQOG-CYBMUJFWSA-N 390.325 4.183 0 40 GIAB C[C@H](Oc1ccccc1F)c1nnc(SCc2noc(C(C)(C)C)n2)o1 31710441 IWXSLSSPSUUMHG-JTQLQIEISA-N 378.429 4.322 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1 32401787 CTJWKNKBUUVODX-NWDGAFQWSA-N 387.530 4.176 0 40 GIAB CC(C)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 32610920 MUSJSZQDODSMOP-UHFFFAOYSA-N 387.505 4.239 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1F 32796113 QKORZQOJTWWEAW-UHFFFAOYSA-N 392.386 4.367 0 40 GIAB O=C(c1ccc(NC[C@H](c2ccccc2Cl)N2CCCC2)nc1)N1CCCC1 32829056 BORUXDPOJNFPQW-HXUWFJFHSA-N 398.938 4.220 0 40 GIAB C[C@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1Cl 32863020 VNQFDMPOTYLPAY-HNNXBMFYSA-N 385.895 4.005 0 40 GIAB CN(C(=O)CCCNC(=O)c1ccc(F)cc1F)[C@H]1CCCc2ccccc21 32907921 XAGTWVBWJMEDOT-FQEVSTJZSA-N 386.442 4.011 0 40 GIAB c1cc(C2(c3ccc(OC[C@H]4CO4)cc3)CCCCC2)ccc1OC[C@H]1CO1 34233771 VDPPRCNXURRGQC-GOTSBHOMSA-N 380.484 4.492 0 40 GIAB Cc1cnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)s1 36354543 JKTWWWREYGEOJO-ROUUACIJSA-N 377.469 4.001 0 40 GIAB CC1CCN(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1 38851377 CMALRZIDMSPPBM-UHFFFAOYSA-N 395.522 4.020 0 40 GIAB Cc1cc([C@@H](C)NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)s1 40080902 FFZVHSUHSISLHO-NCMWHMPNSA-N 388.577 4.263 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCc3ccc(F)cc32)CC1 40117244 ZLTOBRQDDHEYSY-DHZHZOJOSA-N 392.474 4.057 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 40640005 JMVXJYGTDSFGLF-UHFFFAOYSA-N 386.517 4.301 0 40 GIAB O=C(NCCOc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1 43977051 WBILDGJENZFMMN-UHFFFAOYSA-N 399.834 4.386 0 40 GIAB C[C@@H]1CN(Cc2ccccc2CNC(=O)c2ccc(F)cc2Cl)C[C@@H](C)O1 48358454 RAIPOBNRNINIJE-HUUCEWRRSA-N 390.886 4.018 0 40 GIAB O=C(Nc1cccc(Br)n1)C1(c2ccc(Br)cc2)CC1 49424309 CICOHAHFHUMQNU-UHFFFAOYSA-N 396.082 4.277 0 40 GIAB Cc1ccc(S(=O)(=O)Oc2cccc3ccc(N4CCCCC4)nc23)s1 63346369 BUZBKTRIWOIYSY-UHFFFAOYSA-N 388.514 4.363 0 40 GIAB Cc1nc(-c2cccc(NC(=O)N3C[C@H](C)O[C@H](c4ccccc4)C3)c2)no1 64544296 NOCNQRZOYDQATK-LIRRHRJNSA-N 378.432 4.039 0 40 GIAB Cc1nn2cc(CCCOC(=O)C[C@H](C)CCc3ccccc3)cnc2c1C 65564987 ITJRPULIWAICTH-QGZVFWFLSA-N 379.504 4.481 0 40 GIAB CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nncs2)C12CCCCC2 71281796 KNKFKXVAMBQVFP-WMLDXEAASA-N 398.532 4.218 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349165 DDHDUJPBUYXODK-LJQANCHMSA-N 375.447 4.226 0 40 GIAB O=C(NCc1ccncc1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12 96154782 KTTXXGFEQLCQBJ-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB FC(F)(F)COc1ccc(CNc2ncnc3sc4c(c23)CCC4)cn1 97475799 XXXRLVRKUGNZDB-UHFFFAOYSA-N 380.395 4.128 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118931169 CQNXXURIGGLIOE-JPVPYJKBSA-N 376.537 4.281 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1 223338617 SJOXFMFQIUAPBK-DEOSSOPVSA-N 386.495 4.483 0 40 GIAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)s1 223692733 ZMKDBHTVGUPUNO-CQSZACIVSA-N 394.541 4.030 0 40 GIAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 223999845 BKEJRYDMMORIEA-ZWKOTPCHSA-N 395.509 4.357 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224464848 YIIKRJUKSWWGOP-OAQYLSRUSA-N 385.504 4.345 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224753116 NWNQCUMQPPLRCB-SCLBCKFNSA-N 377.868 4.392 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(F)c1 224956124 SJTRGGJVJKRTFR-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCC1=CCCCC1 225102555 GYJKVYYOEXWCFR-ZHZULCJRSA-N 380.513 4.444 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225491085 ZTFSGLOGJVFZRZ-LAUBAEHRSA-N 384.495 4.090 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C 225808418 AHAKQVSPKQIDGJ-AOMKIAJQSA-N 391.508 4.432 0 40 GIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2)no1 225875634 PCYHHULHSJKBNY-MRXNPFEDSA-N 391.471 4.041 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3cn4c5c(cccc5c3=O)CC4)c2)cs1 226093787 NFTVHNBDXUQJLE-UHFFFAOYSA-N 387.464 4.242 0 40 GIAB COC(=O)CCc1cc(Cl)c(OCc2cccnc2)c(Br)c1 226342011 OBSIZDKBFACQTD-UHFFFAOYSA-N 384.657 4.182 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc2ccccc2c1 245237014 BGOUJACGWBNQQD-FYYLOGMGSA-N 392.524 4.145 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccccc2O)C1 257266733 MEFUNMAEFJCUAS-TUNNFDKTSA-N 387.451 4.036 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(C(=O)Cc1ccccc1)CCO2 257315861 VDAOMFSDDMNICX-HVCNVCAESA-N 393.527 4.261 0 40 GIAB COc1ccc(Nc2cc(C)nc([C@@H]3CCN(Cc4cn(C)nc4C)C3)c2)cc1 257334420 YFUJNHOMALXAQE-GOSISDBHSA-N 391.519 4.174 0 40 GIAB COc1ccc(CSCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408563792 PZMIJQDWPSVCTD-UHFFFAOYSA-N 381.881 4.238 0 40 GIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@H]2C)cc1 408624124 BCUCSRGQNMLUJN-OAHLLOKOSA-N 383.517 4.201 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)cc1 408706727 CSZYITYIAYOXST-LJQANCHMSA-N 391.515 4.223 0 40 GIAB Cc1cc2c(cc1/C=C1\S[C](Nc3cc(Cl)ccc3C)NC1=O)OCO2 408803440 OXZBIDGLDIPIEY-UHFFFAOYSA-N 387.868 4.449 0 40 GIAB CC(C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 409010850 FPRYAYYQKPDZMZ-LICLKQGHSA-N 388.826 4.359 0 40 GIAB FC(F)(F)c1ccc(O[C@H]2CCN(c3ccnc(C(F)(F)F)c3)C2)nc1 561289519 BATSHHLYZYRPRL-LBPRGKRZSA-N 377.288 4.172 0 40 GIAB O=C1CCc2cc(NC(=O)N3CC[C@@H](C(F)(F)F)C4(CCOCC4)C3)ccc21 577359293 RJHALZQQOCEWIO-QGZVFWFLSA-N 396.409 4.028 0 40 GIAB CCCCN1Cc2ccc(NS(=O)(=O)Cc3c(F)cccc3F)cc2C1 585085174 LGCKFTTWVJNLFZ-UHFFFAOYSA-N 380.460 4.022 0 40 GIAB Cc1ccc(C)c(N(C(=O)c2ccc(-c3nnc(C)o3)cc2)C2CCOCC2)c1 637684811 FDKGCKJNTOPFLQ-UHFFFAOYSA-N 391.471 4.488 0 40 GIAB Oc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 2037926487 UVVRGBRRLTWNRN-UHFFFAOYSA-N 382.287 4.105 0 40 GIAB COc1ccccc1N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1 707032 PZTQIFOOPSPYIA-UHFFFAOYSA-N 394.544 4.214 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(OC)cc1 873195 OMASUVJBQCHDDT-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Cl)c2)n2ncnc2N1 937563 RENDEYVXGOEMKW-IBGZPJMESA-N 393.878 4.476 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1 1004044 LHFJIVRHNFFFSR-UHFFFAOYSA-N 380.488 4.383 0 40 GIAB COc1ccccc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 1046561 UJDXTWQNOLRPKT-UHFFFAOYSA-N 379.382 4.068 0 40 GIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CC(C)C)cc1 1085829 QUFYKSLRVKPRMZ-QHCPKHFHSA-N 383.488 4.233 0 40 GIAB COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 1379611 YTTYPUVLGZUWIU-MRXNPFEDSA-N 391.830 4.123 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 1917307 KIFSCBUZWJMDLX-UHFFFAOYSA-N 383.473 4.314 0 40 GIAB COc1ccc(CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1F 2657952 RZISJNONOCXIKD-GOSISDBHSA-N 397.233 4.108 0 40 GIAB COc1ccc(-c2cc(-c3ccc(F)cc3)nc3sc(C(N)=O)c(N)c23)cc1 2890780 SQWDVNGSCHDJMN-UHFFFAOYSA-N 393.443 4.459 0 40 GIAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cccc(C(F)(F)F)c1 3231768 JJHDYWYPQZUJSZ-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB O=C(/C=C/c1ccco1)OCc1ccc(COC(=O)/C=C/c2ccco2)cc1 3258732 SCTYNABRQGVFGS-WGDLNXRISA-N 378.380 4.386 0 40 GIAB CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccc(C)c(Cl)c1 4101263 KNFSUSDYHKUATK-UHFFFAOYSA-N 386.879 4.274 0 40 GIAB CC(=O)Nc1ccc(NC2(c3nnnn3-c3ccccc3C)CCCCC2)cc1 4561670 YHWROKIXOUBPCO-UHFFFAOYSA-N 390.491 4.201 0 40 GIAB CSc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)OC3)cc1 5246779 FHPKLBOUTDIQNS-MRXNPFEDSA-N 385.872 4.393 0 40 GIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc(F)c4)c(=O)c23)s1 5352090 VASQCYNIJQXWLT-UHFFFAOYSA-N 399.472 4.273 0 40 GIAB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)o1 6084847 XSMULGFNLHJIOS-FNORWQNLSA-N 387.741 4.455 0 40 GIAB COc1cc(N2CCCC2)ccc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O 6324957 ARXASMFDOFCOIF-FOLIBTTPSA-N 387.549 4.385 0 40 GIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)Cc2c[nH]c3ccccc23)CC1 6647685 HJHRBXCPWHLCKX-UHFFFAOYSA-N 396.922 4.144 0 40 GIAB O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 6652303 VDODQRPFEFDXJT-UHFFFAOYSA-N 396.434 4.273 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2O[C@H](C)CC)C1=O 7071553 OIHOKDXHPGJETQ-PBTRJEIRSA-N 391.489 4.242 0 40 GIAB C[C@H](Sc1ncc(-c2ccccc2)n1C)C(=O)N(C)Cc1cccc(F)c1 7131013 KKZGJBFOYHZTLC-HNNXBMFYSA-N 383.492 4.365 0 40 GIAB COc1cc(C(C)=O)ccc1O[C@H](C)C(=O)Nc1cccc(Br)c1 7624395 KZATZNGBUWPZOS-GFCCVEGCSA-N 392.249 4.066 0 40 GIAB O=C(Nc1ccccc1N1CCCCC1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 7735194 AWJJQBABTSCVPC-INIZCTEOSA-N 397.906 4.322 0 40 GIAB O=C(Cn1cc(Br)ccc1=O)c1ccc2c(c1)-c1ccccc1C2 7779928 GUSPFQHXBYLHPK-UHFFFAOYSA-N 380.241 4.065 0 40 GIAB Cc1ccn2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)nc2c1 8013455 GRBGWVSEBSPSPS-UHFFFAOYSA-N 376.485 4.272 0 40 GIAB CCCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccccc3nc21 9318864 KHCIIFPBLQLMQK-UHFFFAOYSA-N 398.463 4.325 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3csc(-c4ccccc4)n3)C(=O)[C@@H]2C)cc1 9451107 KJFISMUMNGQBGO-HNNXBMFYSA-N 377.469 4.476 0 40 GIAB COc1ccc(-c2cs/c(=N\c3cc(C)ccc3C)n2N2CCOCC2)cc1 9707461 OBYLACAJMNRZQR-FCQUAONHSA-N 395.528 4.043 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1csc(-c2cccs2)n1 9711049 VRKAUAHTBVZUKX-UHFFFAOYSA-N 394.485 4.112 0 40 GIAB O=C(NCCNC(=O)c1ccc2ccccc2n1)c1ccc(-c2ccccc2)cc1 10313489 BDWZYJFPYUBHJQ-UHFFFAOYSA-N 395.462 4.062 0 40 GIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)c1 10332156 ZCFNQWGVNNDZCG-QGZVFWFLSA-N 396.512 4.250 0 40 GIAB Cc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1C 10336145 QTYVVBADXGKAJI-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccc(Cl)cc1CN(C)C(=O)c1cc(C)nc2c1cnn2C(C)C 10968265 YURPFFGKKPGRPU-UHFFFAOYSA-N 386.883 4.255 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)on1 11001666 NCFCBIKSWYSKNH-HLVNSREUSA-N 388.470 4.217 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(Cn2cccn2)cc1 11201950 BMWRKHLHBANQIR-UHFFFAOYSA-N 386.411 4.029 0 40 GIAB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 11480023 BULZXLQCJUOMGN-FQEVSTJZSA-N 390.439 4.326 0 40 GIAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc3ncccc3c2)CC1 12219478 YURWOMKNUMAKDS-UHFFFAOYSA-N 377.463 4.001 0 40 GIAB CCCOc1ccc(-c2csc(NC(=O)c3ccc4[nH]nnc4c3)n2)cc1 12559686 BKCPKUKMWJDAJC-UHFFFAOYSA-N 379.445 4.123 0 40 GIAB COc1ccccc1[C@H](NC(=O)c1oc2ccc(F)cc2c1C)c1nccn1C 12601534 NIUSXSXKCVNLIV-IBGZPJMESA-N 393.418 4.142 0 40 GIAB Cn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 12603251 FFDXKGLLWBDHII-HXUWFJFHSA-N 399.853 4.081 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCO[C@H](C)C2)cc1 12802833 LXYRBRBSKWACJS-MRXNPFEDSA-N 378.472 4.023 0 40 GIAB O=C(c1cc(O)nc2ccccc12)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12862808 BIFRHMLSWVIIJR-UHFFFAOYSA-N 390.439 4.254 0 40 GIAB COc1cccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1 12972164 CXLCRMUYPLWWPX-QFIPXVFZSA-N 378.497 4.343 0 40 GIAB CC(C)OC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)OC(C)C 13303472 ZKNJBXCQPISYDC-JQBYJRRVSA-N 378.468 4.413 0 40 GIAB C[C@@H](NC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O)c1ccccc1 14136567 SLJPQYPJDZSQFZ-OAHLLOKOSA-N 389.480 4.002 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)NCC1(N2CCCCC2)CCCCC1 14141792 ZTDVDRCPEKJUFY-UHFFFAOYSA-N 394.563 4.408 0 40 GIAB O=C(Nc1cccc2cccnc12)c1ccc(CS(=O)(=O)c2ccccc2)o1 14517245 OJRZUTYJRJTPJU-UHFFFAOYSA-N 392.436 4.054 0 40 GIAB CSc1ncc(C(=O)OCC(=O)c2ccc(C)c(C)c2)n1-c1ccc(F)cc1 14677880 AZAMZEZWRDTXBO-UHFFFAOYSA-N 398.459 4.390 0 40 GIAB Cc1nc(COc2ccccc2C(=O)Nc2nc(-c3ccccc3)cs2)no1 14731710 JLCFTQLMCUNMNF-UHFFFAOYSA-N 392.440 4.333 0 40 GIAB O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2sc(Nc3ccccc3)nc2N1 15110034 FXGDEKLXUUEFBS-AWEZNQCLSA-N 379.441 4.132 0 40 GIAB COc1cc([C@@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cc(Cl)c1O 15502716 BMKNEEHTNAGZHG-INIZCTEOSA-N 389.864 4.135 0 40 GIAB COc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c(OC)cc1Cl 15970117 XYHOVPWPTMPMRK-VIFPVBQESA-N 392.864 4.042 0 40 GIAB COc1ccc([C@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)N(C)C)cc1 18177773 DBUBQMMJGWKLKI-KRWDZBQOSA-N 382.291 4.426 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4ccccc4F)C3)cc2n1 19117144 FBVVNIFPZQZTFR-AWEZNQCLSA-N 378.373 4.185 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)on1)N1CCC(Oc2ccccc2F)CC1 19350140 FYRBECKMUIMUMY-UHFFFAOYSA-N 384.382 4.303 0 40 GIAB C[C@H](Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)c1cc(F)cc(F)c1 19575467 DGCWABPBNFCHLV-SNVBAGLBSA-N 383.320 4.152 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1ccccc1CN1CCCCC1 19662441 DLHBIGJJUSXKHF-UHFFFAOYSA-N 392.478 4.309 0 40 GIAB CCN(C)[C@H]1CN(C(=O)c2cc3c(OC)cc(OC)cc3[nH]2)C2(CCCCC2)C1 19703925 CZRHRSPJNVLFET-MRXNPFEDSA-N 399.535 4.054 0 40 GIAB COc1ccc(-c2cc(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)nn2C)cc1 19716154 JAPUPYGIGAEINY-LJQANCHMSA-N 391.471 4.128 0 40 GIAB CC(C)c1csc(NC(=O)c2cc(-c3ccnn3C)nc3ccccc23)n1 19716554 HWMZTKNNSLYPSI-UHFFFAOYSA-N 377.473 4.468 0 40 GIAB COc1cccc(O[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)c1 20110216 XOGVPKYRVAZGEF-AWEZNQCLSA-N 379.909 4.166 0 40 GIAB O[C@]1(c2ccccc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 22408026 SFCPJVKHYDLSOO-FQEVSTJZSA-N 386.313 4.099 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 22864157 NKULTDJEEGUCFR-VZOQVYJPSA-N 391.559 4.470 0 40 GIAB COc1ccc(CN2CCCN(Cc3ncc(-c4ccccc4)o3)CC2)cc1 23007519 XNUKRRWQZTWJQS-UHFFFAOYSA-N 377.488 4.058 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CCn2ccc3ccccc32)c(OC)c1 23313170 RZQXDWMFYQDKTE-NRFANRHFSA-N 378.472 4.412 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 24588463 GVLUCPYBPVDZSC-KRWDZBQOSA-N 376.403 4.039 0 40 GIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccc(OC)cc1 24831805 KEFBGSYNTZJVPA-DENIHFKCSA-N 395.503 4.117 0 40 GIAB Cc1ccc(Cn2cc(Br)c(NC(=O)c3cc(C)oc3C)n2)cc1 27917149 LMISFIVQEUIRJI-UHFFFAOYSA-N 388.265 4.464 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1 30943303 WDBAPNMCEWDVTE-OAQYLSRUSA-N 394.515 4.494 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1cc(/C=C/c2ccccc2)nc(S)n1 33493122 UTXHLQLKKUFVRS-CSKARUKUSA-N 391.452 4.195 0 40 GIAB COc1ccc(NC(=O)Nc2cccc(Oc3ccc(C)nn3)c2)c(OC)c1 38670763 KVSWUILKQKISET-UHFFFAOYSA-N 380.404 4.239 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)c2cccc(OC)c2OC)cn1 40090802 ZSMRZPAGELPJOH-UHFFFAOYSA-N 394.427 4.460 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1cccc(C(=O)Nc2ccccc2)c1 40106717 VPQOCXURHBTSPZ-UHFFFAOYSA-N 394.858 4.288 0 40 GIAB COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccccc2OC)c1 40286951 JCDIBVSSOVHRFP-OAHLLOKOSA-N 379.416 4.022 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1O 40312470 FUBSCPNXWULGMJ-CQSZACIVSA-N 378.384 4.013 0 40 GIAB biogenic O=S(=O)(Cc1ccccc1Cl)N(Cc1ccsc1)Cc1ccccn1 44446140 NXPNJOFLBNRREU-UHFFFAOYSA-N 392.933 4.329 0 40 GIAB CN(CCOc1ccccc1F)C(=O)c1ccccc1C(=O)c1cccs1 48234248 UQLAFHWRXQCNPV-UHFFFAOYSA-N 383.444 4.269 0 40 GIAB COc1ccc2cc(C(=O)N(C)Cc3nc4ccccc4n3C(F)F)[nH]c2c1 48235081 GKZFZFHFTVEJQP-UHFFFAOYSA-N 384.386 4.194 0 40 GIAB CCOc1ccc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC 48362691 SNEDDYIICZTOPW-UHFFFAOYSA-N 396.487 4.153 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cc1csc(NC(=O)c2ccccc2)n1 53307260 PQOIDMXRNVLSLF-AWEZNQCLSA-N 397.475 4.297 0 40 GIAB Cc1noc([C@@H]2CCCN(C(=O)CC(c3ccccc3)c3ccccc3)C2)n1 54661456 PTYWYIPUZVOWQF-HXUWFJFHSA-N 375.472 4.306 0 40 GIAB CCN(C(=O)Nc1cccnc1N1CCOCC1)[C@@H](C)c1cc2ccccc2o1 56729302 HOAHXWFDCVEGRL-INIZCTEOSA-N 394.475 4.279 0 40 GIAB O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F 57460465 YZIBMXFHIFHPOL-UHFFFAOYSA-N 397.828 4.120 0 40 GIAB COc1cc(C(=O)N[C@H](C)c2nc(-c3ccccc3)c[nH]2)ccc1OC(C)C 58033001 XTBGGKRPTACTRK-OAHLLOKOSA-N 379.460 4.364 0 40 GIAB Cc1cccc(CS(=O)(=O)Cc2cccc(C(=O)Nc3ccccc3)c2)c1 58067551 NAWXKYARIFAXNI-UHFFFAOYSA-N 379.481 4.362 0 40 GIAB COc1ccc([C@H](NCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2ccccc2)cc1 58157214 PQSHNDXUCMYBJJ-XMMPIXPASA-N 390.483 4.405 0 40 GIAB CCOC(=O)CN(CC1CC1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 58171645 WQSMHALZEOGZPO-UHFFFAOYSA-N 395.377 4.381 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cnc(-c3cccc(O)c3)nc2)cc1 72095812 VZERWUCBMUUYMH-AWEZNQCLSA-N 383.473 4.164 0 40 GIAB Cc1cc(C(F)(F)F)nc(CCNC(=O)C(c2ccccc2)c2ccccc2)n1 77101103 OZGHFBOJLKRGPS-UHFFFAOYSA-N 399.416 4.295 0 40 GIAB COc1ccc(CC(=O)N(CCc2cccs2)Cc2ccco2)cc1OC 77183952 ASNMPRFVCWTIRD-UHFFFAOYSA-N 385.485 4.172 0 40 GIAB Cc1nc(-c2cccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)c2)oc1C 84061781 KDOUTMLGDYBIMW-GOSISDBHSA-N 393.468 4.400 0 40 GIAB Cc1ccccc1[C@H](O)CN[C@@H](C)c1ccc(CNC(=O)OC(C)(C)C)nc1C 95451005 KPCYZVOGXOQZAQ-HRAATJIYSA-N 399.535 4.107 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)Nc4ccncc4)c(C)c3cc12 96116287 BFPXGECAYFCCJX-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB biogenic O=C(NCc1ccc(C(=O)c2ccco2)s1)c1cc(Br)cs1 96119897 GEFQJGPDCCQEGV-UHFFFAOYSA-N 396.287 4.326 0 40 GIAB CC(C)Cc1sc(Cl)nc1C(=O)NCCCc1nc2ccccc2[nH]1 96223986 NZUVKVNLZPGEGS-UHFFFAOYSA-N 376.913 4.234 0 40 GIAB COc1cc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)cc(Cl)c1O 96248556 GKBCILCXUSENIW-LFYBBSHMSA-N 394.652 4.334 0 40 GIAB C[C@H](NCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Br)cc1 97981897 SGGOBHJRLFOLBX-ZDUSSCGKSA-N 395.728 4.112 0 40 GIAB CC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccc(C)cc1C 219284529 HVYXUNNLSLPBRP-SFHVURJKSA-N 394.924 4.209 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C 222712100 VZNDUBXLMJZRCD-KRWDZBQOSA-N 384.495 4.009 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223048185 GTIMJYXCASWJIM-JOCHJYFZSA-N 396.531 4.051 0 40 GIAB COc1ccc(-c2ncc(C(=O)Nc3cccc(Br)c3)c(C)n2)cc1 223140792 WIVKZOJNZZBOLU-UHFFFAOYSA-N 398.260 4.475 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 223549305 AOMTZPSJBQHYBL-LJQANCHMSA-N 398.572 4.090 0 40 GIAB COc1ccc(C)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 224267582 JEDTXKZTABKPGA-ZHZULCJRSA-N 390.439 4.315 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3C)CC2)c(C)c1 224527405 YUPKXIXVJFIECJ-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)CCCc2ccc3c(c2)OCCO3)cc1 224945990 VADVWRQAFOHLJC-UHFFFAOYSA-N 397.515 4.273 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225089331 UNCGOYYSKRKBHJ-UXHICEINSA-N 396.531 4.014 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1 225184401 DITPLIMQBKMJDG-UHFFFAOYSA-N 397.924 4.003 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1 225488195 BCLMTVWCZXEPRD-FQEVSTJZSA-N 380.532 4.178 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1 225686763 HTRLCULZYKPDRT-IBGZPJMESA-N 398.522 4.256 0 40 GIAB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C(=O)OCC)c1 225840606 ORTXUAZCDRPVPE-OAQYLSRUSA-N 379.497 4.432 0 40 GIAB CCCCOc1ccc(C(=O)NC[C@](O)(c2ccoc2)c2cccs2)cc1 253471935 GRERKGYBDGRVRP-NRFANRHFSA-N 385.485 4.186 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 253618013 KXGVEGMKQFWNSR-NOWMRCODSA-N 392.580 4.478 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)cn1 257209627 BRESKWZAGSZFLG-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257331167 XRRNUHGCLWVHNW-GOSISDBHSA-N 396.466 4.402 0 40 GIAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Br)c1O 408733811 AGSDZCLWPDYRBN-UHFFFAOYSA-N 381.251 4.157 0 40 GIAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OC(C)C 409251711 VVJUURXDVOSSMD-MHWRWJLKSA-N 386.835 4.233 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)c1 409340007 OLIUTJBEFDBTQA-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB O=C(Nc1ncc(C2CCOCC2)s1)N[C@@H](Cc1ccccc1)c1ncco1 606444585 ZRBRKIGKWZXZRL-INIZCTEOSA-N 398.488 4.131 0 40 GIAB CC(C)CC(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643561829 BLVVRAMUZGPIIL-CTNGQTDRSA-N 386.536 4.117 0 40 GIAB Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615126662 LXLADGXSQSTSQE-NQIIRXRSSA-N 396.506 4.419 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1 1775966123 QYOSNCNEFHMVDB-UHFFFAOYSA-N 387.911 4.359 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)cc1 878192 BGFSYUSOVRMSLK-UHFFFAOYSA-N 380.517 4.327 0 40 GIAB Cn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 912294 VCBJGLGPTCRYOZ-UHFFFAOYSA-N 388.905 4.390 0 40 GIAB COC(=O)c1sccc1NC(=O)c1c(-c2ccccc2Cl)noc1C 996155 TVKFAVHYXJVZIT-UHFFFAOYSA-N 376.821 4.404 0 40 GIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 1163817 LZGVKLCGXOCPKW-OKHBPPCESA-N 389.404 4.074 0 40 GIAB C=CCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)SC1=S 1192923 VBPMICJZCIBTOD-YHYXMXQVSA-N 390.711 4.195 0 40 GIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cc2ccncc2)cc1 1263971 SNKPOBLLIGCWLD-UHFFFAOYSA-N 395.915 4.382 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccnc1 1361268 TZTLRGJLWHNOSG-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB COC(=O)c1sccc1Oc1nc(SC)nc2c1cnn2-c1ccccc1 1402567 AIWNVTLAUAQOOO-UHFFFAOYSA-N 398.469 4.178 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@H](Nc2ccc(F)cc2)c2ccccc2)cc1 1430175 NWCCQIFBEPKNQP-NRFANRHFSA-N 384.476 4.266 0 40 GIAB CN(CCOC(=O)COc1ccc(Cl)cc1)C1C2CC3CC(C2)CC1C3 2344741 ZLKUDUXSIDOXQA-UHFFFAOYSA-N 377.912 4.019 0 40 GIAB CCCSc1nc(N[C@H](CC)CO)c2c3c(sc2n1)COC(C)(C)C3 2453925 CCLYFGPAAPZRID-LLVKDONJSA-N 381.567 4.228 0 40 GIAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(C(F)(F)F)cc1 2726493 DKTVWQRNTQOBHU-SNVBAGLBSA-N 394.374 4.499 0 40 GIAB O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2768879 WFJOWDVRUQIRTK-UHFFFAOYSA-N 392.409 4.306 0 40 GIAB CCOC(=O)c1cc(-c2cc3ccccc3o2)nn1-c1cccc(C(=O)O)c1 3264399 QRAFKWJKLOJFEG-UHFFFAOYSA-N 376.368 4.160 0 40 GIAB C[C@H](NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1)c1ccccc1 3289553 IZPATADCPQOQHQ-KRWDZBQOSA-N 383.488 4.174 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(O)c1 3295085 KBSJATAJWLTZTJ-UHFFFAOYSA-N 387.741 4.168 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 3380295 LIMOQONSYCYQGU-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 3452465 LAOMQVKAIUNUJK-GZMMTYOYSA-N 385.247 4.021 0 40 GIAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 3563761 CCXBGLHLLXXGGH-HJPURHCSSA-N 376.456 4.037 0 40 GIAB CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 4176538 JZJRGFIEGZXJLL-SFHVURJKSA-N 393.830 4.315 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 4374194 LUGAXLAAJXCGLT-GFCCVEGCSA-N 382.222 4.060 0 40 GIAB Cc1cccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccccc2)c1 4703777 WEPPABLNHARTGW-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1 5019589 IFPPZVAZLOSAOE-UHFFFAOYSA-N 399.472 4.047 0 40 GIAB CN(C)CCN(C(=O)CCc1ccccc1)c1nc2ccc(Cl)cc2s1 5115327 VNJYQAACUBLYOS-UHFFFAOYSA-N 387.936 4.477 0 40 GIAB CC[C@H]1C[C@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C 5469094 UIAJZRNLRIXGIP-NWDGAFQWSA-N 386.277 4.485 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccn2)N1Cc1ccccc1 5516484 SQBDVQQRBNIDAQ-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB CCCn1c(C)cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c1C 5579848 PNBRUHGFKBRPOB-UHFFFAOYSA-N 388.562 4.271 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2C)c1 5938548 VSAYYQQYQOKYOQ-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB CCOC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C 5952854 VRLPTANBHYYTBN-SECBINFHSA-N 384.624 4.472 0 40 GIAB C#CCn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 6295446 MXMIHVAHUKESGC-LDADJPATSA-N 375.815 4.025 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C)Oc3cccc(C)c3)n2)cc1 6507780 CGOWMRPXONGLAO-AWEZNQCLSA-N 395.484 4.483 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn(-c2ccc(Cl)cc2)ccc1=O 6754956 ZCRCUNLQPDXKNI-UHFFFAOYSA-N 394.645 4.445 0 40 GIAB CCCCNC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 6936996 KUPOVVIKYSWBIT-UHFFFAOYSA-N 395.912 4.371 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2s1 7164129 DDMFKHIZOTXUSJ-LBPRGKRZSA-N 383.498 4.152 0 40 GIAB CC(C)CNc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 7249652 RJUHELUYYNWCIP-UHFFFAOYSA-N 390.456 4.356 0 40 GIAB CC(=O)Nc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1 7699913 ALIAKQYZOKVMIM-GXDHUFHOSA-N 399.372 4.318 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc12 8037847 RXCJPASKUJQLOJ-UHFFFAOYSA-N 376.570 4.101 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccccc1Cl 8901197 VEFZITFQWBDHCF-QGZVFWFLSA-N 398.981 4.297 0 40 GIAB O=C(COc1ccc(C2SCCS2)cc1)NCCc1c[nH]c2ccccc12 10146687 RRHMOWWDVLGALU-UHFFFAOYSA-N 398.553 4.384 0 40 GIAB COc1ccc2cc(CNC(=O)C[C@H](NC(C)=O)c3ccc(C)cc3)ccc2c1 11127579 SCFNSHQATUVPGE-QHCPKHFHSA-N 390.483 4.041 0 40 GIAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1C 11274026 PNOKMKMEJYLWMK-UHFFFAOYSA-N 398.466 4.011 0 40 GIAB COc1ccccc1[C@@H]1CC(=O)c2c(C)cc3oc(=O)c4c(c3c2O1)CCC4 12296551 MFUIWWHAQASCJX-SFHVURJKSA-N 376.408 4.305 0 40 GIAB biogenic CC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccccc2N2CCCCC2)cc1 12555752 WHABEZOVMBYKFQ-GOSISDBHSA-N 393.531 4.339 0 40 GIAB CC(=O)Nc1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1 12588803 GBUQBHVJTIRPRR-UHFFFAOYSA-N 388.471 4.436 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1 12805082 GXNLJDISXICPKB-UHFFFAOYSA-N 389.492 4.204 0 40 GIAB C[C@H]1CCc2sc(-c3nnc(SCc4ccc(C(N)=O)cc4)o3)cc2C1 12902947 XKNNBCYTVCBIDC-NSHDSACASA-N 385.514 4.314 0 40 GIAB COc1cc(OC)c(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1Cl 12942426 PKWSDNVDTGWAKM-UHFFFAOYSA-N 387.863 4.448 0 40 GIAB Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4cnccn4)ncc32)sc1C 13226757 RMULWUKAUWWYLI-INIZCTEOSA-N 393.516 4.055 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)c1 13228235 JACKGPDZERBULH-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB CC[C@@H](Oc1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1 13495732 ONAOHIIULXDHIK-OAHLLOKOSA-N 396.472 4.400 0 40 GIAB CCOC(=O)c1sc2nc(/C=C/c3cccc4cccnc34)[nH]c(=O)c2c1C 14242697 YTWWXWLPGLCPKA-MDZDMXLPSA-N 391.452 4.188 0 40 GIAB CC(C)c1ccc(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 14630023 NARDLMPVOVXWAN-UHFFFAOYSA-N 398.375 4.468 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2ccc(Cl)cc2)c(C)c1 15275860 OKYAPFHKNKUCPA-UHFFFAOYSA-N 376.909 4.112 0 40 GIAB COc1ccc(N2C(=O)C[C@]2(C(=O)Nc2ccccc2C)c2cccs2)cc1 15413511 FYNFVKMHANSLCA-JOCHJYFZSA-N 392.480 4.336 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 16173799 BQRTWXIMBCYVMN-UHFFFAOYSA-N 388.439 4.324 0 40 GIAB Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2[C@@]1(O)c1ccccc1 16249755 KEJJFOGPFXCTBE-VWLOTQADSA-N 382.463 4.368 0 40 GIAB biogenic,in-vitro Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(OCc3cscn3)c2)c1 17737786 UALIDGGPMMOJIP-UHFFFAOYSA-N 396.468 4.134 0 40 GIAB Cc1ccc([C@]2(O)CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)C2)cc1 19718661 WELDGTPVOXVBRA-QFIPXVFZSA-N 380.875 4.239 0 40 GIAB CC(C)N(C(=O)[C@H](C)Sc1nnc(NCCc2cccs2)s1)C(C)C 22020090 BGKBCWCWNNYNIX-ZDUSSCGKSA-N 398.623 4.380 0 40 GIAB Cc1sc2nc([C@@H](C)N[C@H](C)c3ccc(-n4ccnc4)cc3)[nH]c(=O)c2c1C 23873327 OPNKHZPGILHODS-ZIAGYGMSSA-N 393.516 4.199 0 40 GIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)c1ccc2c(c1)OCCCO2 24925107 LRWNEZYELPIJCD-QHCPKHFHSA-N 399.450 4.244 0 40 GIAB COc1ccc2nc(C)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2c1 30778709 CNULYQVPTTZLAB-UHFFFAOYSA-N 389.499 4.131 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCCc1c[nH]c3ccccc13)CC2 31034621 NICZSZANVYTAQJ-UHFFFAOYSA-N 378.472 4.093 0 40 GIAB biogenic Cc1nc(NC(=O)c2cccc3c4c([nH]c23)CCCC4)sc1-c1nccn1C 31910760 GZVRPJFNQDVMPR-UHFFFAOYSA-N 391.500 4.464 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 32102308 NYNKWCMHMATNGN-MRXNPFEDSA-N 381.457 4.452 0 40 GIAB CCC(CC)C(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccc(C)cc3n2)c1 33068055 GVAZFPNEYADCLL-UHFFFAOYSA-N 393.487 4.265 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1ncnc2c1[nH]c1ccc(C)cc12 33172577 GIIXUMZFKOMSCF-UHFFFAOYSA-N 392.484 4.467 0 40 GIAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 36386346 GNHGHQQJEIYMIO-YWZLYKJASA-N 376.456 4.347 0 40 GIAB CC(C)(CNC(=O)CCCC(=O)c1cccs1)N1CCc2ccccc2C1 37171402 BYSMPDVBPXTIRG-UHFFFAOYSA-N 384.545 4.054 0 40 GIAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(F)cc1Cl)O[C@@H](C)C2 40058123 GQOIWACESYUPIB-JTQLQIEISA-N 385.844 4.002 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)Cc2noc3ccccc23)C1 40090865 HAPCNOPVRGFYOA-HOTGVXAUSA-N 391.471 4.127 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)NCCOc2c(C)cccc2C)no1 40113721 CPFJRLHUSWQWDR-UHFFFAOYSA-N 397.500 4.096 0 40 GIAB Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)CC2)c1 42383534 CYWVLSQYGWPGFW-UHFFFAOYSA-N 377.463 4.400 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCc2ccoc2)cc1Cl 47813393 KDWDVMAFIBZCJP-ZDUSSCGKSA-N 375.856 4.269 0 40 GIAB Cc1c(Br)c2ccccc2n1CC(=O)N1CCc2ccccc2C1 48290607 FFLMXJNWTPGMQE-UHFFFAOYSA-N 383.289 4.297 0 40 GIAB C[C@H](O)CN(C)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 63255835 HSMUVHJQEMZVMS-AWEZNQCLSA-N 376.485 4.237 0 40 GIAB O=C(C1CC1)N1CCCCC[C@@H]1C1CCN(c2cnc3ccccc3n2)CC1 69949907 QBVKFGOTFXHCIN-OAQYLSRUSA-N 378.520 4.027 0 40 GIAB COc1ccc(-n2c(CN3CCC[C@@H](c4ccn[nH]4)C3)nc3ccccc32)cc1 71813616 AYSZDQWQKTUUIQ-QGZVFWFLSA-N 387.487 4.137 0 40 GIAB Cc1nccn1-c1cccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72378897 QRFDJOPEAFHMRN-GOSISDBHSA-N 399.498 4.006 0 40 GIAB Cc1cc(CN2CCC(c3cc(O)nc(-c4ccncc4)n3)CC2)c(C)s1 72392723 VTPLRHRWIXZQAZ-UHFFFAOYSA-N 380.517 4.302 0 40 GIAB O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1 77101447 IQCHQQOYVBMFJH-UHFFFAOYSA-N 398.431 4.351 0 40 GIAB COc1c(O)ccc2c1[C@H](CC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 96023852 UTNGZOZDCCIQFH-KRWDZBQOSA-N 391.423 4.420 0 40 GIAB biogenic O=C(NCc1cccs1)Nc1ccccc1Cc1nc(-c2ccncc2)no1 96102983 REANLZZAJILUDP-UHFFFAOYSA-N 391.456 4.106 0 40 GIAB O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(Br)cc1F 96170852 BKFLXEPXENQSAO-UHFFFAOYSA-N 382.613 4.182 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OC 100763566 QFWGDRZJKSYXES-VXKWHMMOSA-N 399.506 4.385 0 40 GIAB Clc1ccc(C2=C[C@H](c3ccc(Br)o3)n3ncnc3N2)cc1 101385409 WXNWPRNGYCIITA-GFCCVEGCSA-N 377.629 4.343 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)C1 102282577 STORBDISMMGJJB-BBWFWOEESA-N 383.463 4.329 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]1c1nc(Br)c(Br)[nH]1 113370568 OMPRRUIFFXCQAQ-SSDOTTSWSA-N 395.095 4.007 0 40 GIAB CCOC(=O)c1cn(Cc2ccc(F)cc2)c2cc(C(F)(F)F)ccc2c1=O 199733526 FACAZACVJJFYJM-UHFFFAOYSA-N 393.336 4.384 0 40 GIAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1 222625844 TWIDZZDPIISSGL-JHVJFLLYSA-N 390.512 4.470 0 40 GIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)cn1 222953602 XEBZIWOXEQWURE-NHCUHLMSSA-N 391.544 4.348 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccccc1 224153797 GEMMCZOCYCTSJE-FCHUYYIVSA-N 397.507 4.444 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224643011 NNJOMPZTFIBRHM-KRWDZBQOSA-N 398.934 4.359 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(C)C 225112764 JDGFJAGQSNAAPP-UHFFFAOYSA-N 397.924 4.138 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225193732 CSNCUYSUYPWNCS-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225622393 IKOLOXWHSWSTNX-QFIPXVFZSA-N 390.524 4.002 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CC[C@H](c2noc(-c3cccs3)n2)C1 245180667 ZFOUPJWOIHHMGG-NSHDSACASA-N 389.864 4.090 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2Cl)c1 408627996 PFBYYOSMVXBOGE-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]2C1 408681414 JHEPQGUJVHIYEF-RTBURBONSA-N 394.858 4.438 0 40 GIAB CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C 409099913 RMHLVKAUKFWJNE-WQRHYEAKSA-N 397.500 4.108 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(OC)c(OC)cc1Cl 409378394 OTHAZJCVKIBKOX-INIZCTEOSA-N 394.880 4.125 0 40 GIAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)c(C)c1 500765352 CDTCRWJKWATWPY-HNNXBMFYSA-N 378.501 4.131 0 40 GIAB CN(C)[C@@H](CNS(=O)(=O)/C=C/c1ccccc1)c1csc2ccccc12 575621853 WDVWFGOZMBBKDO-HYSAVQALSA-N 386.542 4.094 0 40 GIAB Cc1ccc2nc(C)cc(C(=O)N3CCC(c4noc(C(C)C)n4)CC3)c2c1 585085890 OKONTDSQFVBAMW-UHFFFAOYSA-N 378.476 4.378 0 40 GIAB C[C@H](CN1CCOCC1)N(Cc1ccccc1)C(=O)CC/C=C/c1ccccc1 606190925 RTMBJUHWRQWHKH-QWDXWUACSA-N 392.543 4.230 0 40 GIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 680904 NKXGVGSBGKNQMG-UHFFFAOYSA-N 388.452 4.325 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCCC3)NCCc1ccccc1 715663 BWGNMECZLGKQRA-UHFFFAOYSA-N 383.542 4.021 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 894337 LJOIMSIQGQHZMN-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)cc1 1359182 VUEKGGGVVWHRPS-UHFFFAOYSA-N 390.483 4.430 0 40 GIAB CCc1ccc(-n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)cc1 2376700 PQXJJHWFMXYIQI-CQSZACIVSA-N 387.487 4.247 0 40 GIAB CCCNC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12 2379201 UQVAEXYIFKJBNR-UHFFFAOYSA-N 393.878 4.258 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 2630705 VFKXBROXQUBFNB-MRXNPFEDSA-N 392.421 4.130 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1cccc[n+]1[O-])c1ccccc1 3223380 PFBGQBXHLVNHNZ-FQEVSTJZSA-N 380.469 4.109 0 40 GIAB C[C@H](Nc1ccccc1C(N)=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3315974 MWMJIMXUOMVNFX-QMMMGPOBSA-N 386.666 4.185 0 40 GIAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O 4341314 DMEKVEVGSCDASQ-SGTLLEGYSA-N 384.863 4.298 0 40 GIAB COc1cccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3ccccn23)c1OC 4790756 ZNMOSHCSQSFINZ-UHFFFAOYSA-N 391.402 4.410 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)CSc2c(Cl)cccc2Cl)cc1 5038219 GRZUNSWXRKBPLX-UHFFFAOYSA-N 383.300 4.426 0 40 GIAB O=C(COc1ccc(Br)cc1F)N[C@H]1CCCc2ccccc21 5102056 LOCUKMMGFFGIJW-INIZCTEOSA-N 378.241 4.161 0 40 GIAB CNC(=O)NC(=O)[C@H](Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 5119204 KBXVHYSMOMFYJA-HXUWFJFHSA-N 375.428 4.088 0 40 GIAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1 5859922 IGDIDTMKMWDQQY-MRXNPFEDSA-N 388.419 4.354 0 40 GIAB O=C1OCC[C@@H]1Sc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1 6509171 ZGNNKKAQJKQDSH-AWEZNQCLSA-N 390.530 4.248 0 40 GIAB CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1c(Cl)cccc1Cl 6659270 BTOXAERPVTZDLR-KRWDZBQOSA-N 387.270 4.378 0 40 GIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1c2ccccc2Oc2ccccc21 7792031 OFRIBHMCEQQTAC-LJQANCHMSA-N 384.479 4.315 0 40 GIAB Cc1cccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 7976156 CFOHFYURIYSHGJ-UHFFFAOYSA-N 397.862 4.268 0 40 GIAB Cn1c(SCCOc2c(Cl)cccc2Cl)nnc1-c1cccnc1 7976426 NAAGTFQNBSWSJG-UHFFFAOYSA-N 381.288 4.355 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)[C@@H]3COc4ccccc4O3)s2)cc1 7987852 LQABTYMTSIQGEM-KRWDZBQOSA-N 381.457 4.107 0 40 GIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2SC(C)C)c1 8041393 XSWSVSZEBRTYED-UHFFFAOYSA-N 387.457 4.013 0 40 GIAB CCOc1ccc(Cl)cc1CNn1c(-c2ccccc2OC)n[nH]c1=S 8324604 JODOAPUWNCTWSG-UHFFFAOYSA-N 390.896 4.412 0 40 GIAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1cccc(O)c1 9575962 BYSDYRARSLWSMD-UHFFFAOYSA-N 381.428 4.078 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3Br)c2c1 9873954 JSIISOQLPQIMND-UHFFFAOYSA-N 388.265 4.303 0 40 GIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)c1 10371975 IVAPBRSXCTZKTI-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3ccc(C)cc3)cs2)cc1OC 10417296 GTSKQVYAAWJMAI-UHFFFAOYSA-N 383.469 4.422 0 40 GIAB Cc1cc(C)cc(C(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)c1 11695705 PQFJYGFIBMAXGX-UHFFFAOYSA-N 394.906 4.105 0 40 GIAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc3ccccc3cn2)C1 12188031 VTQYTIQTZVLVPE-GOSISDBHSA-N 376.456 4.272 0 40 GIAB C[C@@H]1C[C@H]1C(=O)NCc1ccc(-c2nc(C3CC3)ncc2-c2ccccn2)cc1 12221989 ILYIFSYCOMJADB-DNVCBOLYSA-N 384.483 4.355 0 40 GIAB CC1=C(C(=O)N(C)C)[C@@H](c2cccs2)NC(=S)N1c1cc(C)ccc1C 12554010 XPSSHUFEHMJGNN-GOSISDBHSA-N 385.558 4.163 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(C)cn2)[C@H]1c1ccc(OC)cc1 12742518 XEOFHLZJAJTFOE-SIKLNZKXSA-N 395.503 4.117 0 40 GIAB NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 12812914 SBDSJFDXXSDDFS-UHFFFAOYSA-N 392.908 4.287 0 40 GIAB C[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 12886854 SAURDOVVGVPZAG-OXJNMPFZSA-N 398.478 4.001 0 40 GIAB O=C(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCCC1=CCCCC1 13323537 BMKUOCOZDLAGMH-UHFFFAOYSA-N 396.362 4.122 0 40 GIAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716213 SRVQSBRRNXKGJJ-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB FC(F)(F)c1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1 16217754 SEBVGKBFVOGRRQ-UHFFFAOYSA-N 381.423 4.351 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2CC)cc1 17081092 YCKWGLVFNIBPPE-UHFFFAOYSA-N 396.516 4.170 0 40 GIAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21 17178221 BCUKRGBMJYITHQ-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB Cc1cccc(CC(=O)N(C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)c1 19234582 TYUIZZHATZMBGF-UHFFFAOYSA-N 392.543 4.202 0 40 GIAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)[C@@H]2CC(=O)Nc3ccccc32)n1 19240121 NQSWCOPQYQKOEG-NVXWUHKLSA-N 397.525 4.039 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1ccc2[nH]c(C(C)(C)C)nc2c1)c1ccc(F)cc1 19656300 SGOKXPHBKMOMEX-SFHVURJKSA-N 396.466 4.206 0 40 GIAB CCOc1ccccc1-c1nnc(NC(=O)c2cn3cc(Cl)ccc3n2)s1 19660906 DJKWRBGMTMKBSF-UHFFFAOYSA-N 399.863 4.157 0 40 GIAB O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2ccccc2Cl)CC1 20612055 JPIABPIUJBBMNV-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB CC(C)N(C(=O)[C@@H](C)Sc1nnc(NCCc2cccs2)s1)C(C)C 22020088 BGKBCWCWNNYNIX-CYBMUJFWSA-N 398.623 4.380 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CN[C@H](C)[C@H](O)c3ccccc3)o2)cc1 22076236 ZIVQDTQJVZJMLV-ZHRRBRCNSA-N 379.456 4.335 0 40 GIAB Cc1nc(SCCN2CCOCC2)c2c(-c3cccs3)csc2n1 24334318 BKMTUSNIOPHPIY-UHFFFAOYSA-N 377.560 4.153 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1C 27746514 PCWMEFBXLSRRGZ-MRXNPFEDSA-N 395.459 4.467 0 40 GIAB O=C(Nc1nnc([C@H]2CCCO2)s1)c1cc2cc(Br)ccc2o1 28250249 YGANEELIAMMGQE-LLVKDONJSA-N 394.250 4.151 0 40 GIAB C[C@@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1)c1cccc(Br)c1 31939104 BPIKOXNIWOMJHI-LLVKDONJSA-N 388.240 4.469 0 40 GIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc4cc[nH]c4c3)ccc12 32094186 RDOGXKDVGWISRV-UHFFFAOYSA-N 376.412 4.244 0 40 GIAB O=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)C1=Cc2ccccc2OC1 32817200 PEUYYXATSMANPO-UHFFFAOYSA-N 385.345 4.306 0 40 GIAB C[C@@H](OCCCNC(=O)Cc1ccc(Br)cc1)c1ccccc1 32907559 HOGQAXPHKCEYNX-OAHLLOKOSA-N 376.294 4.276 0 40 GIAB CC(C)N1C[C@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1=O 35322747 VBCSBARDCKTRID-OAHLLOKOSA-N 379.485 4.159 0 40 GIAB COc1ccc(CC(=O)N(C)C(c2ccccc2)c2ccccc2)cc1OC 36751205 DXCMJNPZXCCLNX-UHFFFAOYSA-N 375.468 4.494 0 40 GIAB COc1ccc(-c2csc(NC(=O)Cc3ccc(OC)cc3OC)n2)cc1 39976074 UALCCZUNZSIDRS-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB OC1=Nc2c(ncn2-c2cccc(Br)c2)[C@H](c2ccc(O)cc2)C1 40287006 OWNCBQSIFJUVHA-HNNXBMFYSA-N 384.233 4.464 0 40 GIAB Cc1nc(C)c(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)s1 43795085 DVRABQCHPYLXBT-UHFFFAOYSA-N 377.476 4.214 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 44817703 NUKABCFCQXOEPR-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1ccco1 44900348 JVMHQLVKHULZLM-INIZCTEOSA-N 392.455 4.178 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)C1 45887681 WBRUMJYUEPFQNC-JTQLQIEISA-N 391.210 4.239 0 40 GIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc1 57314177 MGJZKMOPRLPBCQ-UKTHLTGXSA-N 377.469 4.078 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 58160777 KAILTPPEVBVPCD-GTPZEUEISA-N 399.535 4.071 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1F 67299239 BMKYCMWFZFYVIQ-DAFNUICNSA-N 396.349 4.172 0 40 GIAB CCn1cc(CN2CCC[C@H](c3cc(Nc4ccccn4)cc(C)n3)C2)c(C)n1 72374965 YFASPTDDFOSOMR-IBGZPJMESA-N 390.535 4.433 0 40 GIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccsc2)CC1 77099793 LIKHURLJVGMREP-UHFFFAOYSA-N 391.436 4.215 0 40 GIAB c1ccc2c(c1)OC[C@H](c1nnc3sc(C45CC6CC(CC(C6)C4)C5)nn13)O2 80346493 OPXANWCCVGCNDG-KLXDDXCJSA-N 394.500 4.166 0 40 GIAB CC(=O)c1ccc(N2CCCC2)cc1OCCCOc1ccc2c(c1)OCO2 83843748 CVXJGVWTNUQPHS-UHFFFAOYSA-N 383.444 4.066 0 40 GIAB C[C@H]1CCN(C(=O)COc2nnc(-c3ccccc3)o2)c2ccccc2S1 84700088 QZRVZGCXMZFDAT-AWEZNQCLSA-N 381.457 4.033 0 40 GIAB O=S(=O)(/C=C/c1ccccc1Cl)Nc1ncc(Br)cc1F 89809485 RDSLIAJCSKXNNB-AATRIKPKSA-N 391.649 4.049 0 40 GIAB C[C@H](Sc1ccccn1)c1nc([C@H]2CCCN2C(=O)OC(C)(C)C)no1 96009120 IFZRTESSTULNBD-QWHCGFSZSA-N 376.482 4.390 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1F 96098413 SCEWAHNTAJXWAB-UHFFFAOYSA-N 396.443 4.351 0 40 GIAB COc1cccc(-c2ccc3c([C@@H]4CCCN4Cc4nccs4)nnn3c2)c1 96267924 AWJHIEYMCCAAQR-SFHVURJKSA-N 391.500 4.199 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccccc1F 100426434 CUURXHWXZMAGCM-ROUUACIJSA-N 395.478 4.482 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cc(C)cc21 100485640 MVXYNTHDGNGONO-KRWDZBQOSA-N 377.271 4.334 0 40 GIAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccncc1 195405647 IBXQASRNSVVFOE-CWBXHPNXSA-N 380.447 4.325 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219328981 FCFZENJLXLAFBK-INIZCTEOSA-N 389.814 4.003 0 40 GIAB CC1(C)CCc2cc(S(=O)(=O)Nc3ccccc3Br)ccc2O1 223659438 UVXWMGAZUQIHEF-UHFFFAOYSA-N 396.306 4.354 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223761233 XMCWRFNIQFDZJI-AVRDEDQJSA-N 398.522 4.480 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 224366493 WQYFQQDTLOUGPR-INIZCTEOSA-N 381.472 4.457 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 224644147 OGPLVBVTAKHRPH-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224655177 LVSLGSIMEDKEJE-FQEVSTJZSA-N 396.531 4.098 0 40 GIAB CCCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793092 QJNCXGPMCDVVPC-QFIPXVFZSA-N 380.532 4.260 0 40 GIAB Cc1ccc(N(C)CCNC(=O)c2cc(Br)ccc2Cl)cc1 225075633 TXPWWKTZYYJBGG-UHFFFAOYSA-N 381.701 4.277 0 40 GIAB Cc1ccc(CCCNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225389555 CACWWZYLVNZRRY-UHFFFAOYSA-N 381.545 4.349 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225606906 KGBOAEKYMOGINX-PWHSHALESA-N 390.568 4.433 0 40 GIAB Cc1cc(OCC(=O)Nc2c(C)cc(N)cc2Br)ccc1Cl 227145473 UULJYYRAWHKOJF-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB Cc1cccc(CN2CCO[C@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 257308003 TVBPBKBBRCOORI-IBGZPJMESA-N 380.517 4.472 0 40 GIAB CCc1nnsc1C(=O)N1CCC[C@H](c2cc(-c3ccccc3)cc(C)n2)C1 257340700 ZHFUQHBBIVCJSW-KRWDZBQOSA-N 392.528 4.491 0 40 GIAB CN1CCN(C(=S)c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)CC1 408573146 INGYPUMXDDVBBU-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB CCC[C@H](C)NC(=O)c1cc2c(N3CCCCC3)nc(SC)nc2s1 408623371 STDJLMTXXXUCJP-LBPRGKRZSA-N 378.567 4.322 0 40 GIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(CC)cc2)c1 408628756 XDJZHQBZSRIZOI-UHFFFAOYSA-N 389.908 4.378 0 40 GIAB c1ccc(Cc2nnc(Sc3ncnc4c3CCC4)n2-c2ccccc2)cc1 524489312 GCWXIHFWIMCLGZ-UHFFFAOYSA-N 385.496 4.288 0 40 GIAB O=C(NC1CCC(F)(F)CC1)c1nc(C2CC2)n(-c2ccccc2Cl)n1 536412137 DMFYBHXHVGQCSI-UHFFFAOYSA-N 380.826 4.106 0 40 GIAB C[C@@H](CN(C)S(=O)(=O)C1=Cc2cc(F)cc(Cl)c2OC1)c1ccccc1 1209186777 BTAOWVSHHFCDHW-ZDUSSCGKSA-N 395.883 4.278 0 40 GIAB Cc1n[nH]c2c1[C@H](c1ccc(F)cc1)N(c1ccc(Br)cc1)C2=O 626627 PRMBXRVMONEHNG-KRWDZBQOSA-N 386.224 4.370 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1 917697 HGVCGOKPFPDIOH-UHFFFAOYSA-N 395.532 4.029 0 40 GIAB CCN(C(=O)c1ccco1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 928563 SJPSYAPJGABEKU-UHFFFAOYSA-N 389.864 4.237 0 40 GIAB aggregator Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1 929471 SVVCCBBUWWVOLZ-UHFFFAOYSA-N 379.485 4.425 0 40 GIAB O=C(COC(=O)CSc1nc2ccccc2o1)Nc1ccc2ccccc2c1 2785425 GWSONLRKIIDSTE-UHFFFAOYSA-N 392.436 4.255 0 40 GIAB O=S(=O)(NCCOc1ccc(F)cc1)c1ccc(C2CCCCC2)cc1 3094682 CUWCRZZNNWLCDE-UHFFFAOYSA-N 377.481 4.231 0 40 GIAB CC[C@@H](C)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 4089577 NCXKBDZKJLMZOF-MRXNPFEDSA-N 382.504 4.214 0 40 GIAB biogenic O=C(Nc1ccccc1)c1ccc(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 4319316 MXZROVHMCDUZTH-YOFSQIOKSA-N 391.467 4.378 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 4545283 OBGFTBOQRMHQNR-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB CCC[C@H](C)c1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731872 AOEGTKCLGWPCAR-RYUDHWBXSA-N 392.912 4.087 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)C(C)C)cc1 4815111 CEYBIJHEYIQOEC-PMACEKPBSA-N 376.460 4.010 0 40 GIAB COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)c2ncnn21 4816920 AEOSXRLOISGWFB-RBUKOAKNSA-N 390.487 4.400 0 40 GIAB CCCCCCN[C@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O 5258017 KIVIEDPDAOKSIQ-HXUWFJFHSA-N 383.492 4.382 0 40 GIAB COc1cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1OC 5321382 LSZJGKPQXSPPAB-UHFFFAOYSA-N 378.472 4.280 0 40 GIAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1 5433827 GLVKJIKFFXVOJU-ZWKOTPCHSA-N 392.524 4.205 0 40 GIAB biogenic,in-vitro Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 5688015 JKZDAKXMBPVZEB-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CCN(CC(=O)NCc1cccs1)C(=O)C(c1ccccc1)c1ccccc1 5938551 RDRMXOXKHZQOGP-UHFFFAOYSA-N 392.524 4.045 0 40 GIAB COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CC(C)(C)NC2(C)C 6307821 KJIKNPBWPQGNNR-UHFFFAOYSA-N 378.538 4.213 0 40 GIAB CCN(CC)CCOC(=O)[C@@](O)(c1cc(C)c(C)c(C)c1)C1CCCCC1 6382251 LODYVPREWYSIAK-QHCPKHFHSA-N 375.553 4.265 0 40 GIAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1O[C@@H](C)CC 6420106 PWMOCXABKJIPKX-ZXOFLVKFSA-N 394.496 4.033 0 40 GIAB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCC(=O)O 6455991 ILYIBENGDROOOA-SRZZPIQSSA-N 397.456 4.037 0 40 GIAB CSCC[C@H](NC(=O)COc1ccc(C)c(C)c1)c1nc2ccccc2[nH]1 6506586 JVAOHCFRFMAGNC-IBGZPJMESA-N 383.517 4.169 0 40 GIAB CCc1nn2c(=O)cc(CSCc3c(Cl)cccc3Cl)nc2s1 7135257 FRPYBPJSHCFFJH-UHFFFAOYSA-N 386.329 4.454 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCCCCC3)sc2n1 7604283 ZFMQCDXAKJYISW-UHFFFAOYSA-N 376.551 4.030 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nccn(-c3ccc(C)c(C)c3)c2=O)c1 7615800 LQJFHOLJKFXQNK-UHFFFAOYSA-N 393.512 4.197 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN1C(=O)c1cccs1 7777765 LNXRREWSCPYXCA-OAHLLOKOSA-N 398.484 4.033 0 40 GIAB Cc1nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1 7976985 JWLHPQXNDPTEBS-UHFFFAOYSA-N 383.292 4.168 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@H](C)n1cc(C(F)(F)F)cc(Cl)c1=O 7978236 OCYFNUKUMHMHBX-QWRGUYRKSA-N 384.785 4.059 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2c(Cl)cccc2Cl)c1 8021384 URWZNBRULNHLKV-UHFFFAOYSA-N 394.287 4.008 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c1 8058908 WKZOVLDDYURZHR-INIZCTEOSA-N 399.871 4.022 0 40 GIAB O=C(c1cc(Cl)c2nc3ccsc3c(=O)n2c1)c1cc(Cl)ccc1O 8394153 IHRQMGNWVUAMMJ-UHFFFAOYSA-N 391.235 4.153 0 40 GIAB COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2ccc(OC)cc2)cc1 8747703 IIPWHIACOCSYNG-AWNIVKPZSA-N 394.427 4.188 0 40 GIAB COc1cccc(-c2nn(Cc3ccc(C)cc3)c(=O)c3nc(C)sc23)c1 8955926 SZIZNMPFDVERDU-UHFFFAOYSA-N 377.469 4.194 0 40 GIAB COc1ccc(C)cc1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 9377169 QJVDRPZZOTYITP-UHFFFAOYSA-N 375.472 4.339 0 40 GIAB Cc1ccc([C@H](O)c2cc3c(cc2NC(=O)c2cccs2)OCCO3)cc1 9584611 BCDMJTTYQGAMFY-FQEVSTJZSA-N 381.453 4.162 0 40 GIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc(C)c1C)S(C)(=O)=O 10338686 WTFNCTZPUJJLHZ-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c(C)s1 11904296 MJFUYGYJDCJNIJ-UHFFFAOYSA-N 393.468 4.034 0 40 GIAB Cc1sc2nc(C(C)C)n(C3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C 12145444 AEOHENMOIBNZOX-UHFFFAOYSA-N 399.516 4.269 0 40 GIAB CC1(C)Cc2nc(-c3cccnc3)ncc2[C@@H](NC(=O)CCc2ccccc2)C1 12221090 DHXIUHKQKLBYKL-FQEVSTJZSA-N 386.499 4.301 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5cccs5)nnc4s3)no2)cc1 12321713 HKKCLDLWFSBNPY-UHFFFAOYSA-N 381.442 4.245 0 40 GIAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2cccnc2)n1 12338006 QSPHZEGHWNRRRZ-UHFFFAOYSA-N 395.466 4.085 0 40 GIAB O=C(Cc1ccccc1F)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12773020 RTWSESWBXGESQN-UHFFFAOYSA-N 382.414 4.131 0 40 GIAB COc1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc1Cl 12912266 KUZYHHDDNZXQDT-UHFFFAOYSA-N 391.826 4.091 0 40 GIAB C[C@H]1c2ccsc2CCN1C(=O)c1cnc2c(cnn2Cc2ccccc2)c1 12933423 QEPDMRRHFOTXAT-HNNXBMFYSA-N 388.496 4.301 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)c(C)s3)ccc21 12977362 BIGNOVGZKYQUAR-UHFFFAOYSA-N 399.426 4.414 0 40 GIAB Cc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)c1 13131425 LZKWKNUVIIOLJU-JKSUJKDBSA-N 384.281 4.078 0 40 GIAB CC[C@@H]1CN(Cc2ccccc2)Cc2cc3c(OC)ccc(OC)c3nc2O1 13563877 OSIKTAUNNDFXKF-GOSISDBHSA-N 378.472 4.425 0 40 GIAB O=C(Nc1ccc(F)cc1)C1=C(Nc2ccccc2)c2ccccc2S1(=O)=O 15084546 TWDIDPWEQXTHIK-UHFFFAOYSA-N 394.427 4.032 0 40 GIAB C[C@H](NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1cccc2ccccc12 15741473 TYOBEBLOGMPYQG-ZDUSSCGKSA-N 387.888 4.388 0 40 GIAB O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2cccs2)on1 15859704 ZYMPYCXRXNQLHO-SFHVURJKSA-N 381.501 4.360 0 40 GIAB C[C@H](Oc1ccc(F)cc1Cl)c1nn2c(=O)c3ccccc3nc2s1 17076864 FCRJMFYWFMLDOT-VIFPVBQESA-N 375.812 4.237 0 40 GIAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)cc1 18072215 WYTWQEUEAWZPCK-UHFFFAOYSA-N 390.458 4.271 0 40 GIAB Cc1cc(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)no1 18116674 CJRMRSBDKFKORV-GZTJUZNOSA-N 379.803 4.276 0 40 GIAB C[C@@H](Nc1nc(O)cc(C2CCN(Cc3cccnc3)CC2)n1)c1ccccc1 19717551 KQEAZZPGSCUFBL-QGZVFWFLSA-N 389.503 4.130 0 40 GIAB CC(C)C[C@H]1OCC2(COC(=O)Nc3ccccc3)CO[C@H](CC(C)C)N12 19720093 XEAVOZZXFAQZKT-RTBURBONSA-N 376.497 4.081 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CSc2ccc(OC)cc2)cc1Cl 20494226 JIWIMXUNRRVZTG-UHFFFAOYSA-N 379.865 4.256 0 40 GIAB Cc1ccc(Cn2cc(C(=O)Nc3nncs3)c(-c3ccc(C)cc3)n2)cc1 21215788 ZZODSUMEUNSGLL-UHFFFAOYSA-N 389.484 4.319 0 40 GIAB O=C(c1ccc(F)c(F)c1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 23140279 YWQVVSFYGLQEKR-LBPRGKRZSA-N 375.400 4.096 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(CNC(=O)NC(C)C)cc1 26686195 OYGHAJZFPGAQTI-UHFFFAOYSA-N 397.519 4.453 0 40 GIAB COc1ccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCCC3)n2)cc1 27643043 OTVOJBCRPGSAJT-UHFFFAOYSA-N 380.427 4.107 0 40 GIAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cccc(OC(F)(F)F)c1 31035395 FESLAWWMKHRJFF-CYBMUJFWSA-N 378.350 4.115 0 40 GIAB CCc1ccc(OCC(=O)Nc2cc([C@H](C)CC)ccc2O)c(-n2cnnc2)c1 32646870 NZYAWJHYPBQKDZ-OAHLLOKOSA-N 394.475 4.066 0 40 GIAB C=C(CC/C=C(\C)COC(=O)C(C)C)[C@H]1CC=C(COC(=O)C(C)C)[C@@H](O)C1 36374713 PVEJIBZYSNBFSO-YNBJFNISSA-N 392.536 4.365 0 40 GIAB biogenic,in-vitro Cc1nc(COc2ccccc2C(=O)Nc2ccc(Cl)c3ncccc23)no1 37163093 QSBRNLWQYNKFTI-UHFFFAOYSA-N 394.818 4.411 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1C 40024166 CZQZELFBTQLVSH-UHFFFAOYSA-N 386.923 4.054 0 40 GIAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N[C@@H]1CCOc2ccccc21 40119771 DZJZWSFTUAZMOF-HXUWFJFHSA-N 395.890 4.325 0 40 GIAB C[C@H](NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)c1cccc(F)c1 40141185 HMVJYSKJHSHQNG-INIZCTEOSA-N 397.471 4.291 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1F 42646239 UKLKRJRDBJKGSW-UHFFFAOYSA-N 376.431 4.021 0 40 GIAB COc1cc(C(C)=O)ccc1OCc1ccc(OC)c(OC)c1Br 48356671 NGFBZQRIBVCIMB-UHFFFAOYSA-N 395.249 4.257 0 40 GIAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(C[C@@H]1CCCO1)CO2 57093616 HAOPRZGAXWATAK-SFHVURJKSA-N 377.440 4.099 0 40 GIAB biogenic COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(C)cc3)no2)cc1 57486806 RHSCOZKAXUDDDA-UHFFFAOYSA-N 388.427 4.161 0 40 GIAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NCC(=O)N(C)C)cc1 57869640 NUFKRIUMDRGFNA-UHFFFAOYSA-N 382.382 4.397 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1cc(O)c(OCc2cccc(Cl)c2)cn1 61719868 HVCWJSJSJCKLNV-UHFFFAOYSA-N 398.802 4.001 0 40 GIAB COc1cccc(NC(=O)CSc2nccn3nc(-c4cccs4)cc23)c1 67290056 QVLVPXQVBMWOBM-UHFFFAOYSA-N 396.497 4.197 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N2CCCCC2)cc1 72216140 PWTOKCXLPRACPJ-OAQYLSRUSA-N 399.560 4.296 0 40 GIAB O=C(c1cc[nH]n1)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349816 RKOYMCDJUBOCOX-MRXNPFEDSA-N 380.879 4.069 0 40 GIAB O=C(CN1CCC(c2ccc(Cc3ccccc3F)cn2)CC1)N1CCCCC1 72374159 NTHYTAOQGLSRNC-UHFFFAOYSA-N 395.522 4.003 0 40 GIAB O=C([C@@H]1CC12CCC2)N1CCC(c2ccc(Nc3ccc(F)cn3)cn2)CC1 72374314 NBYQRAWBJHBPGG-SFHVURJKSA-N 380.467 4.256 0 40 GIAB COc1ccc(NCc2cc3cc(NC(=O)C(C)(C)C)ccc3[nH]c2=O)cc1 72396181 SJZWFGWHKYFEJA-UHFFFAOYSA-N 379.460 4.133 0 40 GIAB CC(C)(C)n1cc(C(=O)Nc2ccc3nc(-c4ccc(Cl)cn4)[nH]c3c2)cn1 79074236 GQIFCTAOEDOECW-UHFFFAOYSA-N 394.866 4.482 0 40 GIAB COc1ccc2nc(C3CC3)cc(C(=O)Nc3ccccc3-c3nncn3C)c2c1 89761963 FFJRWSWNRLREDW-UHFFFAOYSA-N 399.454 4.169 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223186837 ACKAPQXSCQDKPC-HXUWFJFHSA-N 386.923 4.053 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223795043 HJZKFNDEZVVDJX-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB Cc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1N1CCCC1=O 224005967 UOCZDFUPKTVMBI-UHFFFAOYSA-N 378.472 4.018 0 40 GIAB CC[C@@H](NS(=O)(=O)c1cc(C)c(OC)cc1C)c1ccc(OC)c(C)c1 225208985 VXNLVHHMQCPKPK-QGZVFWFLSA-N 377.506 4.059 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)C1(c3ccccc3)CCOCC1)CC(C)(C)O2 225428947 XTTIAJMIXUMPKJ-FQEVSTJZSA-N 395.499 4.162 0 40 GIAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1 225896455 PGEIESZWKJBQBZ-PHIMTYICSA-N 389.491 4.063 0 40 GIAB Nc1ccc(-c2ccc(C(=O)N3CCc4ccccc43)o2)c(Br)c1 226304335 QNUZMZBXVNHKPB-UHFFFAOYSA-N 383.245 4.494 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1cccnc1 260766295 JOLBTLIYHUYHCJ-GQWLDOHISA-N 389.528 4.473 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccc(OCc2ccccc2)c1 408618772 FLPYDTKINVCJNI-UHFFFAOYSA-N 397.887 4.441 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1 408628697 WDVIFMFNJAACOL-UHFFFAOYSA-N 392.528 4.307 0 40 GIAB O=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@@H](n2cnc3ccccc32)C1 575615906 GWYMRNGWCPZUJY-LJQANCHMSA-N 395.462 4.355 0 40 GIAB Cc1ccccc1[C@@H]1CN(CC[S@@](=O)c2cc(Cl)ccc2Cl)CCO1 610217878 VXVDQUCGDYEMGH-AVRWGWEMSA-N 398.355 4.483 0 40 GIAB C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1Cc1ncccc1C(=O)O 659803940 PDLKXXNNBRYGLM-IBGZPJMESA-N 378.394 4.396 0 40 GIAB O=C(Cc1ccccc1)Nc1cc(Br)c(O)c(Br)c1 838277 YYGIYRVSKKBPIM-UHFFFAOYSA-N 385.055 4.098 0 40 GIAB COc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 870382 FBVFYXLBOGCPSW-UHFFFAOYSA-N 398.488 4.038 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)cc1 990260 FROLNMMGVQMHDE-RTBURBONSA-N 380.444 4.077 0 40 GIAB Cc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccoc2C)cc1 1361168 WXRWGPCBYVZBJQ-UHFFFAOYSA-N 384.505 4.151 0 40 GIAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccs1 2220296 IKNQZOVBXPFWOM-UHFFFAOYSA-N 398.435 4.293 0 40 GIAB CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccc(Cl)cc4)cc1c32 2339734 IYNXGBLVYOWTEV-UHFFFAOYSA-N 381.815 4.284 0 40 GIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1 2657292 OQDIPVFFDIWWNH-CMDGGOBGSA-N 378.369 4.207 0 40 GIAB O=C(Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O)OCC(F)(F)F 3041334 MAEYBFHJVZTTRP-UHFFFAOYSA-N 395.164 4.314 0 40 GIAB Cc1cccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 3101875 XFERTZLUVAJQIR-HNNXBMFYSA-N 376.275 4.182 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C2CCN(C)CC2)cc1 3215170 MVLOKRKDMCHINT-UHFFFAOYSA-N 388.515 4.014 0 40 GIAB C[C@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccccc1 3246930 RQTOJXNNFRBZMP-FROQITRMSA-N 378.255 4.427 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)NCc1cccs1 3387595 HNGFVQMNBCCNRY-UHFFFAOYSA-N 385.872 4.328 0 40 GIAB Cc1cc(C)c(NC(=O)COC(=O)c2ccccc2Br)c(C)c1 3507000 HPJJNJJTYZQKOU-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(OCC)ccc21 4193325 SATIPYKNGTXVAB-UHFFFAOYSA-N 385.485 4.033 0 40 GIAB Cc1cc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2cc1C 4586165 MHOAOWCGNFBFMG-UHFFFAOYSA-N 381.545 4.441 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)C3CC3)c3ncnn32)cc1 4732798 YKCPORCQTQMISM-SFTDATJTSA-N 388.471 4.073 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)c1 4854427 ZBCVYIJVKKNIRF-FQEVSTJZSA-N 383.398 4.412 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 4898433 ZPCURTDYBVYTOC-GOSISDBHSA-N 380.488 4.336 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ncc(-c3ccccc3)n2C)c1 5175014 INZHFLDDGVAYOI-OAHLLOKOSA-N 379.485 4.409 0 40 GIAB O=C(NCCc1ccccc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 5256104 GLHMVPSUFVANBS-OAQYLSRUSA-N 379.891 4.499 0 40 GIAB COc1cccc(OC)c1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 5294435 KJKXRQLAJRXXPF-UHFFFAOYSA-N 389.757 4.394 0 40 GIAB COc1ccc(CC(=O)Nc2nn(CC(C)C)c3nc4ccccc4cc23)cc1 5478652 ZNIBKQLFRLENGE-UHFFFAOYSA-N 388.471 4.430 0 40 GIAB COc1ccc(C(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)cc1 5744139 BFNODZHPQZKOJH-UHFFFAOYSA-N 380.469 4.444 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1 5938800 ZLIPNQMZUKJRTB-MDZDMXLPSA-N 392.293 4.012 0 40 GIAB aggregator Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cccc(C)c2)cc1 6204952 JZXZWAXKMLMDMW-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB Cc1cc(NC(=O)CCNC(=O)c2ccccc2Cl)ccc1Br 6377435 BSDLIIQHBSJPIZ-UHFFFAOYSA-N 395.684 4.170 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 7073530 KPPFXVDOKFLITQ-UHFFFAOYSA-N 392.377 4.076 0 40 GIAB COC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1 7237842 UZJHUVNBWIZOCK-LBPRGKRZSA-N 388.876 4.001 0 40 GIAB CC[C@@H](C)n1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 7495257 FZGPELLLOCQVOK-CRRKTRLDSA-N 379.460 4.017 0 40 GIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)c1 7540555 CHSGEMMPMGLJLM-HNNXBMFYSA-N 393.439 4.371 0 40 GIAB O=c1cc(CN2CCCC[C@H]2c2nc3ccccc3s2)nc2sccn12 8004961 TZHKDIPHAAHTDH-HNNXBMFYSA-N 382.514 4.093 0 40 GIAB C=C[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O 8334451 LTDDQVOEFHQXCP-CYUIRQCWSA-N 395.484 4.100 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C)c2C)c1 8417661 HFEYXOWHINUDLU-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cccc(C)c3n2)cc1 8472020 XYWFSTUDACQQHA-GOSISDBHSA-N 376.456 4.128 0 40 GIAB CCCCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)c1 9062256 XXNZBVQXJMPULG-UHFFFAOYSA-N 394.431 4.126 0 40 GIAB O=C1C[C@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc(F)cc1 9320891 UIDGEYQXSJSNAD-LBPRGKRZSA-N 391.324 4.415 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9744105 WESVZBAUMKGRRC-JTHBVZDNSA-N 399.446 4.394 0 40 GIAB C[C@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 10968554 PSEOBSWGESAZLT-INIZCTEOSA-N 387.545 4.198 0 40 GIAB C[C@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 10969555 NHYWEMBKAOUHCR-QWHCGFSZSA-N 397.949 4.102 0 40 GIAB CC(=O)Nc1c(C)cccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 11944601 JSWCCHVSYYTGCI-UHFFFAOYSA-N 389.835 4.125 0 40 GIAB CC(C)C(=O)N1CCC2(CC1)C[C@@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12120950 OETPNRLYTCVOTF-QFIPXVFZSA-N 399.922 4.189 0 40 GIAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)ccc21 12609043 GOSJDBSJSNCUIM-LBPRGKRZSA-N 391.393 4.054 0 40 GIAB O=S(=O)(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1Cl 12652172 OKMJQBQKKRPRAI-UHFFFAOYSA-N 393.921 4.351 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)C1 13669399 JSMPKIKYRCVPGG-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB CC[C@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccccc1)S(C)(=O)=O 13711056 DHWQGZGHMJXBIJ-HXUWFJFHSA-N 382.485 4.023 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2ccccc2o1 15018964 MCSOYJSSKZYGRB-UHFFFAOYSA-N 382.420 4.098 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)c1cnc(SC)n1-c1ccc(F)cc1 15317196 OXFCALUFZWNMCS-ZDUSSCGKSA-N 385.464 4.233 0 40 GIAB CCNc1nc(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc12 16397563 CYAQWDZDRNFRSR-AWEZNQCLSA-N 398.507 4.340 0 40 GIAB CC(C)CCNC(=O)CSc1ncc(-c2ccc(Br)cc2)o1 17113110 XBUPOVYCXYXCJQ-UHFFFAOYSA-N 383.311 4.359 0 40 GIAB Oc1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@@]2(F)Oc2ccc(O)cc2)cc1 17835366 ZHYIEGJJYBHJHS-IYBDPMFKSA-N 380.240 4.171 0 40 GIAB CC(C)Oc1cc(CCC(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)on1 19450525 VEJCOZOYBMJGED-UHFFFAOYSA-N 387.867 4.114 0 40 GIAB COc1ccc(CNc2ccc([C@@H]3CCc4nncn4C3)cc2)cc1OC(C)C 19699170 SGXGBDHSCBSNIP-LJQANCHMSA-N 392.503 4.416 0 40 GIAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccs2)n2c1nc1ccccc12 20638252 PHISWMAAZANMPA-ZWKOTPCHSA-N 397.500 4.013 0 40 GIAB CCc1nc(C)c2c(C)c(C(=O)Nc3nnc(CC(C)C)s3)sc2n1 21747434 LXNKJXFTCQRXTD-UHFFFAOYSA-N 375.523 4.173 0 40 GIAB CC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1 22256835 YEXFGJGVSHWZKR-UHFFFAOYSA-N 399.516 4.459 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1C 24030949 RQDREAUNVBZISB-UHFFFAOYSA-N 381.457 4.400 0 40 GIAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cc(F)ccc3F)CCCC2)cc1C 24765491 BFFFQHXJICRNMP-UHFFFAOYSA-N 393.455 4.307 0 40 GIAB O=C(Nc1ccc(Cl)c2ncccc12)c1cccc(NC(=O)[C@@H]2CCCO2)c1 26096089 VLPCLJUFDQKDTJ-SFHVURJKSA-N 395.846 4.258 0 40 GIAB Cc1ccc(C)c(NC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1 27931242 QKBANJCMXVZGQR-UHFFFAOYSA-N 375.875 4.446 0 40 GIAB Cc1cc(C(F)(F)F)nn1CCCNC(=O)Nc1cccc(C(F)(F)F)c1 28236281 NOLNLYYOCDANHN-UHFFFAOYSA-N 394.319 4.441 0 40 GIAB CCn1c(SCc2cccs2)nnc(Nc2ccc(Cl)cc2)c1=O 28538064 YKPPXZUFLSLIKE-UHFFFAOYSA-N 378.910 4.409 0 40 GIAB COc1cc(NC(=O)c2cc3ccc(C)cc3nc2C)ccc1N1CCCC1=O 31596105 MRWLOZWYNLDHOG-UHFFFAOYSA-N 389.455 4.239 0 40 GIAB O=C(/C=C/c1cccc(Br)c1)Nc1cccc(Cn2ccnc2)c1 31779306 CMYHAICMKOEXKN-BQYQJAHWSA-N 382.261 4.346 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)c3cc(C)nc4ccccc34)s2)cc1 31811677 RAJUGJLEPNKVMR-UHFFFAOYSA-N 390.468 4.246 0 40 GIAB COc1ccc(/C=C/C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)cc1OC 32124254 DWURAPZPVCAEEM-BJMVGYQFSA-N 376.456 4.390 0 40 GIAB biogenic O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(OCc2cccnc2)cc1 32452398 RSMWMVHTNPONBM-UHFFFAOYSA-N 384.338 4.234 0 40 GIAB O=C(Nc1ccc(F)c(Cl)c1)Nc1ncn(Cc2cccc(Cl)c2)n1 32609907 FDQLSOVWQOJMBW-UHFFFAOYSA-N 380.210 4.416 0 40 GIAB COc1cccc(-c2csc(-c3nnn(-c4cccc(Cl)c4)c3N)n2)c1 33265163 ZUMVGNYDFNXSKM-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB CC(=O)Nc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 39768694 SQUJUDCJCYFDDX-UHFFFAOYSA-N 385.895 4.149 0 40 GIAB CC1=NN(c2ccc(C(=O)Nc3nc(C)c(-c4ccccn4)s3)cc2)CC1 40105256 AJANEUDSVAZYFD-UHFFFAOYSA-N 377.473 4.352 0 40 GIAB C[C@H]1C[C@H](C)CN(Cc2ccccc2CNC(=O)Nc2nnc(C3CC3)s2)C1 40119127 CAZKFHAMSCAPJM-GJZGRUSLSA-N 399.564 4.215 0 40 GIAB CC1CCN(c2nc(O)c3c(=S)n(-c4ccc(Cl)cc4)cnc3n2)CC1 40385711 FIHNKNQHSBDLJK-UHFFFAOYSA-N 387.896 4.140 0 40 GIAB CCOc1ccc(C(=O)N2CCn3cccc3[C@H]2c2ccccc2)cc1OC 45249120 XWXALDMWLAYCHI-JOCHJYFZSA-N 376.456 4.141 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cccnc1-n1cncn1 48324428 RGOVGGVXUVXFFT-UHFFFAOYSA-N 391.818 4.360 0 40 GIAB O=C(NCc1cccc(NC(=O)c2ccncc2)c1)Nc1ccc(Cl)cc1 55340144 BEZNQTRNBHZXIE-UHFFFAOYSA-N 380.835 4.309 0 40 GIAB COC(=O)c1c(NC(=O)c2cc(F)c(Cl)nc2Cl)sc(C)c1C 57776847 DDJYWKXORWONMD-UHFFFAOYSA-N 377.224 4.245 0 40 GIAB O=C(NCc1cccc(NC(=O)N2CCCC2)c1)[C@@H]1CCCc2ccccc21 58167645 KXQWBTQJOKZOJC-OAQYLSRUSA-N 377.488 4.051 0 40 GIAB Cc1ccc(C)n1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 58331448 BSSRLUQRFTYVFP-UHFFFAOYSA-N 386.439 4.150 0 40 GIAB Cc1c(C(=O)N2c3ccccc3C[C@H]2C)cnn1-c1ccc(C(F)(F)F)cn1 58391626 OGPWRCOPZSRCGN-GFCCVEGCSA-N 386.377 4.186 0 40 GIAB COc1cc(C(=O)N2CCC3(CCOCC3)C2)cc(Cl)c1OCCC(C)C 72304601 MGZPDAQMKQDUMW-UHFFFAOYSA-N 395.927 4.416 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2cnn3-c2ccccc2F)cc1O 95473889 KMIXLVKABXTQMR-GOSISDBHSA-N 385.420 4.150 0 40 GIAB NC(=O)c1ccc(NC(=O)NCC2(c3ccc(Cl)cc3)CCC2)cc1Cl 95966245 FGGQECFLKNTGNI-UHFFFAOYSA-N 392.286 4.336 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21)NC1CCC1 96052767 PZOYXRAWJLFDHG-HXUWFJFHSA-N 389.543 4.162 0 40 GIAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)c1 101268090 LDVDUVVKRUVWQU-SLFFLAALSA-N 390.464 4.108 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104734691 IUXSWUNNGPLGEO-BLDNINTCSA-N 389.496 4.297 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 216460432 OMSWWBHVLJBAOB-UHFFFAOYSA-N 386.451 4.288 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219581498 ZZPPPSUHHGJIBB-ZWKOTPCHSA-N 387.451 4.410 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 222623323 RGPPKKKANGDWGS-PGRDOPGGSA-N 398.522 4.133 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1F 223340629 DHGYSCGKJURBKD-AWEZNQCLSA-N 395.496 4.314 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(C)c2)cc1 224168773 IOHLMIPPKGHNPT-ZHZULCJRSA-N 392.480 4.475 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 224416744 MDIVKDDTXRKGTC-GOSISDBHSA-N 375.490 4.056 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224624447 RRVQFEIARMLURY-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB CO[C@]1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC[C@@H](C)C1 225635593 IWICYXUBRAQMIB-SELNLUPBSA-N 388.552 4.474 0 40 GIAB O=C(Cn1ccc(=O)c2cc(Cl)ccc21)N1CCC(Cc2ccccc2)CC1 225724074 JWDSZHAGVGNPGN-UHFFFAOYSA-N 394.902 4.136 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NCc1cccc(C(F)(F)F)c1 225815713 UVQSXUQXCIRASV-UHFFFAOYSA-N 377.284 4.419 0 40 GIAB COCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1 225861171 HKVYBSRRJUFQTO-UHFFFAOYSA-N 375.307 4.224 0 40 GIAB Cc1ccccc1-c1nnc2sc(C3=CCN(Cc4ccccc4)CC3)nn12 226250579 RNNCYAGKGFIPNH-UHFFFAOYSA-N 387.512 4.451 0 40 GIAB COc1cccc2cc(C(=O)N[C@@H](C)Cc3csc4ccccc34)c(=O)oc12 575621440 OGZXGOHYUZQUPA-ZDUSSCGKSA-N 393.464 4.377 0 40 GIAB O=C(CCc1nc(O)c2ccccc2n1)N1CCC[C@H]1C[C@H]1C[C@H]2CC[C@H]1C2 588876922 NMOXQVBHZPJEHV-FJIDUMEYSA-N 379.504 4.085 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2cnn(-c3cccc(C)c3)c2C)C2CC2)cn1 626595640 JZTRWIFNGYOCLM-OAQYLSRUSA-N 391.475 4.166 0 40 GIAB CC(C)c1nccn1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1 1615124211 WBBNXZFGCGPPBT-PMACEKPBSA-N 398.526 4.194 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c(C)c1 629245 VPLCBKACJIAVJO-UHFFFAOYSA-N 383.498 4.480 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1 648147 VSKXYADCLRBGFM-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB CCN(CC)c1ccc(NC(=O)c2ccccc2I)cc1 670448 AYXFUJUZYGDDLT-UHFFFAOYSA-N 394.256 4.390 0 40 GIAB Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(C(F)(F)F)c1)CC(=O)N3 1036536 GZPSMEYXACHCBH-UHFFFAOYSA-N 389.333 4.062 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(CC(C)C)on2)sc2c1CCCC2 2498110 CSECUZKTBYUOHP-UHFFFAOYSA-N 376.478 4.242 0 40 GIAB Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2805071 UZLQKRGKEQIZCT-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB C[C@@]12C[C@@H](NC(=S)N1c1ccc(Br)cc1)c1ccccc1O2 2963638 CZUDKBGQIRZTND-RHSMWYFYSA-N 375.291 4.384 0 40 GIAB CCCCc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1 3007459 RZJIFUKFECXAAV-UHFFFAOYSA-N 375.428 4.124 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)cc1 3250489 LGWHNWVBPNUJRY-GFCCVEGCSA-N 379.334 4.092 0 40 GIAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1C(=O)c1ccccc1 3275363 TYLXKUDBLKMSGB-UHFFFAOYSA-N 399.446 4.054 0 40 GIAB CCOc1ccccc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12 3303642 MEAMBWAIDITVOS-UHFFFAOYSA-N 380.444 4.071 0 40 GIAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1cccs1 3325366 BEXYRBWSFZSZOX-XNTDXEJSSA-N 389.523 4.271 0 40 GIAB CC[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 4288547 BORVKOYJBNFFKG-OSPHWJPCSA-N 392.499 4.326 0 40 GIAB COc1ccc(-c2coc3c2c(C)cc2oc(=O)c(CC(=O)O)c(C)c23)cc1 4540392 ZWLIRLYLDAQMSI-UHFFFAOYSA-N 378.380 4.459 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 4585480 KMHRUETZCXLNJS-UHFFFAOYSA-N 399.450 4.345 0 40 GIAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C(C)C)cc1 4738792 COCBSDVUHSFCRH-FQEVSTJZSA-N 393.487 4.132 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)c2ncnn21 4816919 AEOSXRLOISGWFB-OALUTQOASA-N 390.487 4.400 0 40 GIAB COc1ccc(-c2nonc2NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 5425579 XUGKMSDVFOJSSA-DGCLKSJQSA-N 382.247 4.275 0 40 GIAB Cc1ccc(C)c(-c2nc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3C4)sc2C)c1 5793857 YRKRYJBEGUFTCU-WTTBNOFXSA-N 384.501 4.421 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 6146713 IMFZADPSILEOQW-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)c1 6189969 RYEANLDTYDYUCA-UHFFFAOYSA-N 389.473 4.400 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 6657162 DRBHOEDHJJEOFN-QGOAFFKASA-N 396.468 4.150 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OC)c1 6743255 WCVOQTWAUUJQJD-JOCHJYFZSA-N 391.471 4.363 0 40 GIAB COc1ccc(Br)c(C(=O)OCc2ccc(-n3cccn3)cc2)c1 7253940 LNKMMNVUNKLGAK-UHFFFAOYSA-N 387.233 4.000 0 40 GIAB NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2 7563043 GWSBXEALWVOOFK-SDNWHVSQSA-N 392.842 4.017 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 7982013 LRBWESAXIIOVNQ-QFIPXVFZSA-N 386.495 4.347 0 40 GIAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccc2c(c1)OCCO2 8060170 DKKYVXTYNIOGSI-UHFFFAOYSA-N 386.860 4.416 0 40 GIAB Cc1cc2nc(C)c(CCC(=O)Nc3ccc(C(F)(F)F)cc3)c(C)n2n1 8127616 HKAXJSYSMCILLF-UHFFFAOYSA-N 376.382 4.245 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 8434569 ADPPFFMTUWXKBL-UHFFFAOYSA-N 382.460 4.257 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)CSc2nnc(C3CC3)n2C)C(C)C)cc1 8474270 ADICBOOOPZKAGX-LJQANCHMSA-N 386.565 4.422 0 40 GIAB Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccccc3)s2)cc1 8771383 ROVFCYSCQHTIIE-UHFFFAOYSA-N 380.473 4.334 0 40 GIAB O=C(CCc1nc2ccccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9512197 LBIHDQFDKIXYBV-KRWDZBQOSA-N 394.496 4.364 0 40 GIAB O=C(C(=O)N1CCCCC1)c1cn(CCOc2ccccc2F)c2ccccc12 9668671 MPJUORFHCFGVHA-UHFFFAOYSA-N 394.446 4.055 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccnc1)CC2)c1ccccc1Cl 11695807 PWOURCHISHXGHE-UHFFFAOYSA-N 377.831 4.190 0 40 GIAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H](C)NC(=O)C1CCCCC1 12337936 XELLCKAWJOYVQQ-AWEZNQCLSA-N 394.437 4.414 0 40 GIAB COc1ccc(NC(=O)Cc2csc(NC(=O)OCC(C)C)n2)cc1Cl 12440553 ZQMJAGFQESRPLF-UHFFFAOYSA-N 397.884 4.191 0 40 GIAB COc1ccc(C(=O)N[C@@H](C)c2cccc(F)c2)cc1OCc1ccncc1 12546086 GTEUWTSZGZXIFB-HNNXBMFYSA-N 380.419 4.299 0 40 GIAB C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(-c2ccccc2)cc1 12863124 ASKVHXMXYZNNSY-INIZCTEOSA-N 379.481 4.248 0 40 GIAB O=S(=O)(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(F)c(F)c1 12910179 HZVBGOCQIPFHSX-CQSZACIVSA-N 375.849 4.134 0 40 GIAB Cc1sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)nc1-c1ccc(Cl)cc1 12939231 RQELNRLDDQIEMC-INIZCTEOSA-N 398.871 4.492 0 40 GIAB CC1=C(c2nc(-c3ccc(C)cc3)no2)[C@H](c2ccc(F)cc2)NC(=S)N1 13013761 RUJJECOKICCLHU-KRWDZBQOSA-N 380.448 4.134 0 40 GIAB COCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@H]1c1ccc(Cl)cc1 13127013 GZHLPYHFGKMKBH-HXUWFJFHSA-N 397.862 4.017 0 40 GIAB CCOc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 13495048 KRQQRLCACCXKDK-UHFFFAOYSA-N 379.460 4.363 0 40 GIAB COc1ccc([C@H]2CCCN2Cn2nc(NC(C)C)sc2=S)c(OC)c1 14181811 WBSQMYMTGLVOLY-OAHLLOKOSA-N 394.566 4.306 0 40 GIAB C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1 18158795 ONYRATISGUZHDZ-GOSISDBHSA-N 382.467 4.354 0 40 GIAB COc1cccc(CN2CCCC[C@@H]2c2n[nH]cc2-c2onc(C)c2C)c1OC 19557988 OMFLYZHFUFNUTJ-GOSISDBHSA-N 396.491 4.426 0 40 GIAB CN1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1cc(C2CC2)on1 19712900 VTERFCFJRMTBPY-FCEUIQTBSA-N 393.531 4.252 0 40 GIAB Cc1cc(C(F)F)n2ncc(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)c2n1 19714912 ZSAIDQXJPKIBDD-CQSZACIVSA-N 386.402 4.008 0 40 GIAB COc1ccccc1CCNc1cc([C@@H](C)Cn2nc(C)c(C)c2C)nc(C)n1 19717909 VEZTYVWQIGMBSD-HNNXBMFYSA-N 393.535 4.374 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 19841773 ZABXKTGGHOTGBI-FGCOXFRFSA-N 386.539 4.175 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)CCc1ccc(OCC)c(OCC)c1 20110980 RZQMDVQZAFMHQW-UHFFFAOYSA-N 398.503 4.195 0 40 GIAB COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)c(Cl)c1 20141241 QSFNGKPVXXRERW-UHFFFAOYSA-N 384.613 4.062 0 40 GIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CCc1nc2ccccc2o1 24855543 KXQXLLDGHQDVEE-UHFFFAOYSA-N 387.439 4.011 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24931294 GZDYJLNONIYZEV-HXUWFJFHSA-N 397.881 4.460 0 40 GIAB CC(C)N(C(=O)CN1C[C@H](C)O[C@@H](C)C1)c1ccc(Nc2ccccc2)cc1 25719278 YSPZYKYNJOMJHT-OALUTQOASA-N 381.520 4.281 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1C 27664337 VUYZFJOQAPYQBU-UHFFFAOYSA-N 395.459 4.369 0 40 GIAB CCNc1c(NC(=O)c2ccc(Br)cc2)c(=O)oc2ccccc12 28048991 PZOOJZBKUSSFSS-UHFFFAOYSA-N 387.233 4.240 0 40 GIAB C[C@@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@H]1N1CCCC1)OCO3 31860880 VEINRYGCKDRNLM-QABPDZFRSA-N 380.488 4.064 0 40 GIAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cccc(Cl)c1Cl 32118781 DKGYFZSAVQSYFP-UHFFFAOYSA-N 383.344 4.422 0 40 GIAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccco1 32610403 BYLNJPBAMKKFMX-UHFFFAOYSA-N 379.338 4.401 0 40 GIAB COc1ccc(CN(C[C@H](O)CO[C@@H]2CCCc3ccccc32)C2CC2)cc1 32743339 BZQPCJYBMDOZBG-XUZZJYLKSA-N 381.516 4.115 0 40 GIAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[C@H](C(F)(F)F)C1 32753154 FAHGYLLJJRUKPT-AWEZNQCLSA-N 379.353 4.471 0 40 GIAB CCc1nnc(NC(=O)c2sc3nc4c(C)cc(C)cc4cc3c2N)s1 35292376 KIACHTDAVWPZGD-UHFFFAOYSA-N 383.502 4.315 0 40 GIAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1c(F)cccc1Cl 35648179 AJLNTDBLXSKFPP-RIYZIHGNSA-N 376.796 4.260 0 40 GIAB O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(Cn2ccnc2)cc1 38767140 INKJJLFMCYYHMU-UHFFFAOYSA-N 395.365 4.222 0 40 GIAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 39742036 RFJVDMMSZHISSE-UHFFFAOYSA-N 393.531 4.019 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 40112652 YHSVRUJIDHFMJO-GOSISDBHSA-N 380.536 4.134 0 40 GIAB O=C(Cn1ccc2c(Br)cccc21)N1CCO[C@@H](c2ccccc2)C1 40287724 LYDUNEVDDRVDHP-LJQANCHMSA-N 399.288 4.004 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 44852969 DVRLEVCPUZHKIO-HXUWFJFHSA-N 380.532 4.424 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401771 FFLZNKRMRXFLSD-PXNSSMCTSA-N 394.519 4.180 0 40 GIAB COc1ccc([C@H](C)NCC(=O)N(Cc2ccccc2)Cc2ccco2)cc1F 49581226 KCTMYLRTAHHTAH-KRWDZBQOSA-N 396.462 4.307 0 40 GIAB CCCN(C(=O)c1cnc2c(cnn2C(C)C)c1)[C@@H]1CCc2ccccc2C1 56351718 VVSSZUKRKZGJQV-OAQYLSRUSA-N 376.504 4.422 0 40 GIAB CC(=O)Nc1ccccc1OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 58167375 UAOFPERPCGZZTF-UHFFFAOYSA-N 389.333 4.069 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccc3nc(C)cn3c2)ccc1OCC(C)C 58178819 BSXDDRIXNAUNRP-UXBLZVDNSA-N 379.460 4.338 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 71980427 XDTSIYGGWVEKFR-FXUPRZHBSA-N 379.884 4.198 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 72345914 GVOXJLFBBYVHIM-KRWDZBQOSA-N 392.890 4.399 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Br)ccc2F)CC1 79036080 HYCCBTCAUAYFHF-UHFFFAOYSA-N 386.261 4.418 0 40 GIAB Cc1cc(NC(=O)c2cnc(-c3ccc4c(c3)OCO4)s2)nc(C(C)C)n1 84114312 WUASDJHBMFWYNP-UHFFFAOYSA-N 382.445 4.013 0 40 GIAB O=C(CC1CCCC1)N1CCCN(C(=O)c2cc3c(s2)CCCCC3)CC1 84338875 VGZKWHBZTHERJQ-UHFFFAOYSA-N 388.577 4.272 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H](c1ccccc1F)N1CCOCC1 89813180 KXRAZRGNYYDWCB-KRWDZBQOSA-N 383.250 4.145 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CC(c2nc(-c3ccco3)no2)C1 90567403 FIBDLGWHNNCGES-UHFFFAOYSA-N 385.423 4.088 0 40 GIAB O=C(c1ccc2[nH]c(=S)oc2c1)N1CCC(OCc2ccccc2F)CC1 92616332 DHQIMPZPKCXOIM-UHFFFAOYSA-N 386.448 4.451 0 40 GIAB COc1ccccc1-c1n[nH]c(NC(=O)c2cccc3c2ccn3C(C)C)n1 95473105 UJGFQZBZHKFEGT-UHFFFAOYSA-N 375.432 4.268 0 40 GIAB CCOc1ccc([C@H](N)c2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1OC 95534310 TYVPRPSDCAHMPC-IBGZPJMESA-N 380.492 4.225 0 40 GIAB Cc1sc(NC(=O)c2ccc(NC=O)cc2)nc1-c1c(F)cc(F)cc1F 95962886 JPGRCGVTENREDI-UHFFFAOYSA-N 391.374 4.356 0 40 GIAB CC(=O)c1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1 98210697 HTTYFSWETMMPBP-VIFPVBQESA-N 381.066 4.455 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 101718665 BPTZKZXLHRXCGY-LLVKDONJSA-N 392.238 4.446 0 40 GIAB CCN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)C1=CCCCC1 105550909 IEAQHCXLCXXPJY-MNDPQUGUSA-N 382.489 4.002 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1 165719710 KDJQMFVNYRZZOF-LRGYGIHKSA-N 388.467 4.091 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSC1CCCCC1 219676745 SUJGQGRQBVTLTP-ZDUSSCGKSA-N 386.355 4.399 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 223794456 MXAYNJZJUBCLSP-KRWDZBQOSA-N 383.473 4.318 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 224094077 BNLXLWRFDWEFTD-HXUWFJFHSA-N 384.545 4.031 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224593790 ZHZSZXFFGXZYMU-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224842518 FIWRXZLBEOXWDP-UHFFFAOYSA-N 395.480 4.340 0 40 GIAB CCOc1ccc(C(=O)NCCCN2CCCc3ccccc32)cc1OCC 225066464 ZYUMTRKSSLSTLT-UHFFFAOYSA-N 382.504 4.057 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccccc2)no1 225407015 GHXPSNCBEWIGSM-HXUWFJFHSA-N 391.471 4.089 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)cc1 225488231 BCLMTVWCZXEPRD-HXUWFJFHSA-N 380.532 4.178 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCC(C)CC3)n2)cc1 225946507 XRODTJFACZYRFS-UHFFFAOYSA-N 389.956 4.161 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2cc(/C=C/C(=O)O)ccc2Cl)cc1 226356907 WZSWORFNPVDKEQ-UXBLZVDNSA-N 388.876 4.127 0 40 GIAB O=C(NC[C@@](O)(c1ccsc1)c1cccs1)c1cccc(C(F)(F)F)c1 244942746 CXZQOOADQICRTC-QGZVFWFLSA-N 397.443 4.494 0 40 GIAB Cc1cnc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cn1 257202122 AKONKGRZEWKLMN-MRXNPFEDSA-N 396.878 4.037 0 40 GIAB Cc1cc(Nc2nc(C)c(C)s2)cc([C@@H]2CCCN(Cc3ncc[nH]3)C2)n1 257305394 SPUXCKMOWUJMCQ-MRXNPFEDSA-N 382.537 4.310 0 40 GIAB CC(C)(C)CNC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306133275 MHBWTZOXJXFYTE-UHFFFAOYSA-N 387.487 4.022 0 40 GIAB c1cncc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)c1 306145105 ZYEPEZJJYPMVDK-UHFFFAOYSA-N 386.499 4.239 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1)N1CCCCC1 408582109 BLQDLNPPUURDOQ-UHFFFAOYSA-N 393.553 4.096 0 40 GIAB O=C(NCc1cccc(Cl)c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408707166 HLSOLXZHULDWIL-ZDUSSCGKSA-N 396.796 4.028 0 40 GIAB NC(=O)c1ccc(NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1 408878813 BMJTUJJJNVGUFZ-UHFFFAOYSA-N 376.481 4.471 0 40 GIAB COC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)c(C)c1 409097810 HMBFWMLJKAQIGW-UHFFFAOYSA-N 387.892 4.470 0 40 GIAB Cc1noc([C@@H]2CCN(C(=O)Nc3ccccc3N3CCc4ccccc43)C2)n1 514955961 MVZDEQHVLPFCOY-QGZVFWFLSA-N 389.459 4.094 0 40 GIAB O=S1(=O)C=C(CNc2ccccc2Cl)[C@@H](Nc2ccccc2Cl)C1 575419544 GAUDMHCCMKQTSX-KRWDZBQOSA-N 383.300 4.198 0 40 GIAB O=C(Nc1ccc2nc(C(F)F)[nH]c2c1)N[C@H]1CCN(c2ccccc2F)C1 579439786 TYWQKYNVTVRZRL-LBPRGKRZSA-N 389.381 4.040 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@@H](c2csc(Nc3ccccn3)n2)C1 585293256 YUJUOSYRZYZLOJ-XVJNWHFHSA-N 380.473 4.294 0 40 GIAB CC(C)(C)C1CCC(CC(=O)NCc2ccccc2CN2CC[C@H](O)C2)CC1 622498414 VGWXVBXQCLSJTJ-UDJZJCJKSA-N 386.580 4.112 0 40 GIAB Cc1ccc2cc(C(=O)N[C@H](CCO)c3cccc(C(F)(F)F)c3)[nH]c2c1 1569438930 JBWUHRYVXVPMJX-MRXNPFEDSA-N 376.378 4.349 0 40 GIAB O=C(O)c1cc(-c2ccccc2)nc2cccc(I)c12 1857793924 XFQAVUNRBCBZFK-UHFFFAOYSA-N 375.165 4.205 0 40 GIAB CC(C)(C)C(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCN(c3ccsc3)C2=O)C1 2055781574 PPOZNFIBHVPOHQ-PGRDOPGGSA-N 382.529 4.143 0 40 GIAB COc1cc(OC)cc(-c2nc(-c3ccc(-c4ccccc4)nc3OC)no2)c1 812424 GHXVDHXSDWRGPM-UHFFFAOYSA-N 389.411 4.491 0 40 GIAB CCN(CC)c1ccc2cc(-c3nnc(-c4cccc(OC)c4)o3)c(=O)oc2c1 856251 UWXBLMXFBRSYSI-UHFFFAOYSA-N 391.427 4.365 0 40 GIAB CCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC 1250499 LSWNATWQUAVUEE-UUASQNMZSA-N 393.773 4.370 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 2620138 DDBJNVJWTTVGPU-KRWDZBQOSA-N 384.863 4.034 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2OC)cc1 2723623 SECHFZQTIHKDGJ-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB Cc1cc(C)n(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)n1 2789773 PAPBJAKJSPDERL-UHFFFAOYSA-N 378.461 4.077 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1 3216482 KIGXKBZAXYDBEG-UHFFFAOYSA-N 381.378 4.279 0 40 GIAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(F)cc1 4036368 LFAQWXWNGLWSHZ-UHFFFAOYSA-N 385.445 4.298 0 40 GIAB Cc1cc(SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2F)nc2ccccc12 4297401 BDTBUKFZVDQIIV-AWEZNQCLSA-N 398.459 4.345 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1 4997446 QCQLRUAIQASVJM-UHFFFAOYSA-N 384.530 4.498 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 5015912 SBZDRDXPIDCOQG-UHFFFAOYSA-N 399.299 4.294 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5333812 IKPZRKFUVWQEBG-KBPBESRZSA-N 388.512 4.301 0 40 GIAB COc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCC1=O 5440256 PXGHVWOAUOCHLT-UHFFFAOYSA-N 378.350 4.093 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 6111348 OBSAVGRVXUVNNO-CYBMUJFWSA-N 381.501 4.099 0 40 GIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 6553136 JTPBMKUZSVSAAX-RXVVDRJESA-N 394.496 4.450 0 40 GIAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 6553686 RJMGQKKFLXIVMM-IBGZPJMESA-N 386.451 4.466 0 40 GIAB Cc1cc(I)cnc1NC(=O)c1ccc(OC(C)C)cc1 6572482 FHCPEVIAVUAOCG-UHFFFAOYSA-N 396.228 4.034 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccc(O)cc2)cc1 6679318 MDBLWYKAVCXRSF-BFUOFWGJSA-N 395.484 4.058 0 40 GIAB CC[C@H](C)n1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O 7237446 KXTHFDLLWJJBSO-ZDUSSCGKSA-N 396.468 4.071 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2CCOCC2)cc1 7504850 HHXATEVNBKKWNS-UHFFFAOYSA-N 384.785 4.448 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2C=O)[nH]1 7610255 VWYXNKKDTYCDFG-UHFFFAOYSA-N 390.808 4.006 0 40 GIAB COc1ccc(-n2c(SCc3c(C)noc3C)nc3ccccc3c2=O)cc1 7651782 QCFGIEKNQCZPII-UHFFFAOYSA-N 393.468 4.291 0 40 GIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1 7736575 DVZRSURVTVVRIK-UHFFFAOYSA-N 378.359 4.059 0 40 GIAB CCOC(=O)CCC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 7961902 CVFUKBZSEYZHIL-KRWDZBQOSA-N 398.890 4.413 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccnn1Cc1cc(Br)cs1 7978213 ODGZOLZWOKIWGP-VOTSOKGWSA-N 388.290 4.407 0 40 GIAB CC(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cccs3)C2)c1 8867315 COHFPOYKNBEDQZ-QGZVFWFLSA-N 379.441 4.291 0 40 GIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21 8959053 AVTVROWDCNHQJZ-UHFFFAOYSA-N 384.451 4.486 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)c(C)c1 9094835 HZGWZDMVTSVYGJ-KRWDZBQOSA-N 396.512 4.071 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 9467834 TYGHFGXKRBYTRZ-IBGZPJMESA-N 383.517 4.386 0 40 GIAB COc1ccc(C(=O)Oc2ccc3cc(-c4csc(C)n4)c(=O)oc3c2)cc1 12323477 HDSPLKBOXWORAU-UHFFFAOYSA-N 393.420 4.453 0 40 GIAB O=C(N[C@H](c1nccs1)C1CCN(C[C@@H]2CC=CCC2)CC1)c1ccccn1 12365714 LTHLHTYAXXOIAC-XLIONFOSSA-N 396.560 4.078 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccn2)c2nc3cc(C)c(C)cc3s2)on1 12422301 JBYIQMKQKKVXJA-UHFFFAOYSA-N 378.457 4.452 0 40 GIAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 12561576 CFGRDTMXFPCSRF-LLVKDONJSA-N 392.286 4.342 0 40 GIAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1F 12769671 AZDAIUZFSDOJSA-STQMWFEESA-N 377.485 4.021 0 40 GIAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1 12799154 GCIZHKNHNRKXCA-QGZVFWFLSA-N 388.514 4.221 0 40 GIAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4nccs4)c(C)c3cc2c1C 12891938 BHVCVMHDYKZWEE-UHFFFAOYSA-N 382.441 4.492 0 40 GIAB biogenic COC(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1 12927712 DMNAHAWOKCRSKD-UHFFFAOYSA-N 398.459 4.310 0 40 GIAB CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1ccsc1 12986462 MKUKLRROIAHDRZ-HXUWFJFHSA-N 378.497 4.347 0 40 GIAB CC(C)c1ccc([C@@H](C)NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 13021861 LRZYUSWOTWZYCG-IIBYNOLFSA-N 380.488 4.419 0 40 GIAB CCc1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 13716217 AYLSUNPXLKMDGK-FQEVSTJZSA-N 388.533 4.049 0 40 GIAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(CC(C)C)c2NC(=O)C(C)C)cc1 13727539 NIHZEXLEQVSQHP-UHFFFAOYSA-N 390.549 4.497 0 40 GIAB Cc1cccc(OC[C@H](O)Cn2c(COc3ccccc3)nc3ccccc32)c1 14287698 JXMZBFWOFRGRQS-LJQANCHMSA-N 388.467 4.364 0 40 GIAB O=C1CN(C(=O)Cn2c(-c3ccccc3)cc3ccccc32)c2ccccc2N1 14851630 FHTNLMXFXVXYQO-UHFFFAOYSA-N 381.435 4.294 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@@H](c2ccsc2)C1=O 15412240 VIYPDYXDDKYKBT-NRFANRHFSA-N 392.480 4.186 0 40 GIAB CC(=O)c1cccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)c1 15840527 MUTXWBSYZUKOSI-UHFFFAOYSA-N 394.471 4.355 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 16021096 GSJBDODICPCKIU-LJQANCHMSA-N 396.487 4.304 0 40 GIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccccc1Cl 17976137 WPPFWYLCSNIEAY-HOTGVXAUSA-N 383.831 4.239 0 40 GIAB CC[C@@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)c1ccc(OC)cc1 18131620 KOWYXVWSPCZZNY-SCLBCKFNSA-N 392.293 4.493 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cc(-c3cccnc3)c3cnccc3n2)cc1 19458726 DNUAVWOVZVKIPJ-HNNXBMFYSA-N 384.439 4.191 0 40 GIAB CC(C)C(=O)N1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692870 AHBYSOADLHRSKN-LJQANCHMSA-N 392.421 4.247 0 40 GIAB CC1CCN(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)CC1 20485382 QMOFJGRUSDLKKX-UHFFFAOYSA-N 388.515 4.034 0 40 GIAB CCCCCc1c(C)nc(Nc2nc(C)c3cccc(OCC)c3n2)[nH]c1=O 20673177 RXVFYYXYOOILHR-UHFFFAOYSA-N 381.480 4.205 0 40 GIAB CCOc1ccc([C@H]2CCCN2Cc2cc(=O)n3cc(Cl)ccc3n2)cc1 21584799 MQHZSNQTXZXYDX-LJQANCHMSA-N 383.879 4.084 0 40 GIAB COc1ccc([C@H](CC(=O)Nc2cc(Cl)ccc2Cl)NC(C)=O)cc1 22864382 LSDZUKKHGVXFBI-INIZCTEOSA-N 381.259 4.208 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c(C)c1 23126349 PNYBTZQCGNCYBC-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB COc1ccc(NC(=O)c2ccc(-n3ccnc3)nc2)cc1Cc1ccccc1 25249139 ZPEYLYVEYOCZLC-UHFFFAOYSA-N 384.439 4.119 0 40 GIAB C[C@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc2ccccc12 25806094 GBHSVOLKXXLUFJ-AOMKIAJQSA-N 388.467 4.448 0 40 GIAB Cc1cc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)ccc1F 26053842 FMKNCWSKIRSWRD-UHFFFAOYSA-N 391.855 4.246 0 40 GIAB CC1=C[C@@H](CNCCN(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 30882782 OEOHUZDXIRKCGR-FKBYEOEOSA-N 396.579 4.285 0 40 GIAB biogenic,in-vitro C[C@H](NC(=O)CCCc1nc(-c2cccs2)no1)c1ccc(F)c(F)c1 31698387 HGDQFXYDWIWHQL-NSHDSACASA-N 377.416 4.276 0 40 GIAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NCCC(C)C)n2)cc1 32579138 XDVFOMRBJMZVCT-UHFFFAOYSA-N 379.460 4.400 0 40 GIAB COc1ccc(CC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)c(OC)c1OC 32753952 IREJIOQBMGGHFC-AWEZNQCLSA-N 383.444 4.221 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1C)CC2 32994812 NGSFFCPYJAITRH-CQSZACIVSA-N 389.879 4.018 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 34868170 YOLOUCRIKPXMFH-GZRFBZBPSA-N 376.497 4.070 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CCC[C@@H]2CC(NC(=O)c2ccc(F)cc2)C3)cc1 35290370 RXZJNKUNBKUYHR-SEJPIABJSA-N 395.478 4.482 0 40 GIAB COc1ccc(-n2nnnc2C2(Nc3ccccc3C)CCCCC2)cc1OC 35622611 OSRIDDKEVMVJFX-UHFFFAOYSA-N 393.491 4.259 0 40 GIAB O=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1O 35648727 UOEQGWLAQNLCIM-VGOFMYFVSA-N 391.857 4.150 0 40 GIAB Cc1ccc(N(Cc2ccco2)C(=O)CN2C(=O)CSc3ccccc32)cc1 36392072 DDNTYQYRLCMFND-UHFFFAOYSA-N 392.480 4.260 0 40 GIAB COCCn1c(SCc2noc(C(C)(C)C)n2)nc2cc(Cl)ccc21 36735356 TVIUKBURTMHTQP-UHFFFAOYSA-N 380.901 4.309 0 40 GIAB Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N(C(C)C)C(C)C)c32)cc1 38488216 DFLRDXYFFJXNID-UHFFFAOYSA-N 397.548 4.170 0 40 GIAB O=S(=O)(NCCSCc1ccco1)c1ccc(Oc2ccccc2)cc1 38756010 HPLCFHCWRXBQEP-UHFFFAOYSA-N 389.498 4.284 0 40 GIAB O=C(Nc1cccc(C(=O)N2CCC[C@H]2c2ccsc2)c1)c1cccnc1 40110488 XTSOOVIIHKPAOG-IBGZPJMESA-N 377.469 4.373 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccccc1OC[C@H]1CCCO1 40112558 SUCIIJKOOUTMBA-GOSISDBHSA-N 391.427 4.079 0 40 GIAB C[C@@H](Sc1nnc(COc2ccc(F)cc2)o1)c1nc(C(C)(C)C)no1 43522053 ZHKNMYNCAZSEHK-SNVBAGLBSA-N 378.429 4.322 0 40 GIAB Cc1nc(S)sc1CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 43778695 XBMPOAAQTFQHNH-GOSISDBHSA-N 380.538 4.457 0 40 GIAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](c1cccs1)C1CCCC1 48345752 RJRDRYIEJDAFAZ-JOCHJYFZSA-N 393.512 4.020 0 40 GIAB Cc1ccccc1NC(=O)CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 49377644 PCGSLWDWIBDJPU-UHFFFAOYSA-N 394.450 4.002 0 40 GIAB O[C@@H](CSc1nnc2c(Cl)cc(Cl)cn12)c1cc(F)ccc1F 51205140 BDTNMKDYJHLWMM-LBPRGKRZSA-N 376.215 4.140 0 40 GIAB Cc1oncc1C(=O)Nc1ccc(NC(=O)CCCOc2ccccc2)cc1 54270275 FNAXKUZGNMZKGI-UHFFFAOYSA-N 379.416 4.033 0 40 GIAB O=C(Nc1ccccc1)c1ccc(CN2CCN(c3ccccc3F)CC2)cc1 57418574 LLLKKKBOYHFKAD-UHFFFAOYSA-N 389.474 4.400 0 40 GIAB CCOc1ccccc1N1CCN(Cc2ccc(OC(F)F)c(OC)c2)CC1 58202588 UIMAYHDXCFYPTH-UHFFFAOYSA-N 392.446 4.018 0 40 GIAB COC(=O)c1c(C)nsc1NC(=O)N(C)Cc1csc2ccccc12 65829310 YNQSNSIUXWODDT-UHFFFAOYSA-N 375.475 4.117 0 40 GIAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 69009362 TULZKYJOQQTFRQ-LBPRGKRZSA-N 398.812 4.136 0 40 GIAB O=C1NCCN1c1cccc(NC(=O)N(C2CC2)[C@H]2CCCc3ccccc32)c1 72273993 UQWFRNUDMOLLMW-NRFANRHFSA-N 390.487 4.290 0 40 GIAB O=C(OCc1cnn(Cc2ccc(Br)cc2)c1)c1cccs1 72275463 XRGSXZPZEIRFOU-UHFFFAOYSA-N 377.263 4.112 0 40 GIAB Cn1ccc(C(=O)N2CCC[C@@H](c3cccc(Cc4ccccc4Cl)n3)C2)n1 72349925 KIYIKDYHRYNTCX-QGZVFWFLSA-N 394.906 4.079 0 40 GIAB CCn1cnnc1CCNCc1cc(C)c(OCc2cccc(C)c2)c(C)c1 78823183 LZQDODKHLICSDF-UHFFFAOYSA-N 378.520 4.135 0 40 GIAB O=C(COC(=O)[C@@H]1C[C@H]1c1ccco1)Nc1c(Cl)cccc1C(F)(F)F 84339075 TWZIRBYMOHIWDT-NXEZZACHSA-N 387.741 4.237 0 40 GIAB Cn1c(=S)n(C[C@H](O)COCc2ccccc2F)c2cc(Cl)ccc21 95353020 UJUBWHCUOVXVSZ-AWEZNQCLSA-N 380.872 4.079 0 40 GIAB CCOc1ccccc1-c1csc(NC(=O)c2ccc3c(c2)CCC(=O)N3)n1 95954024 CUYKTVOVQYYJNB-UHFFFAOYSA-N 393.468 4.346 0 40 GIAB CCCCn1nc(C)c(/C=C/C(=O)N[C@@H]2CCO[C@@H](CC(C)C)C2)c1Cl 95991278 NYXAFAYCJBDPBN-PWHGLLLSSA-N 381.948 4.368 0 40 GIAB Cc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(S(=O)(=O)c2ccccc2)C3)cc1C 101120324 FHEZPUGOUTUKOZ-OALUTQOASA-N 398.528 4.305 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 101257788 UEMLGOPOELWBOG-TYNCELHUSA-N 382.386 4.151 0 40 GIAB CCCCCC[C@@H](CCCCCCCCCC(=O)O)C(=O)OC[C@@H](O)CO 102299677 YWHITOKQSMJXEA-OALUTQOASA-N 388.545 4.065 0 40 GIAB COCCN(Cc1ccsc1)C(=O)CCc1ccccc1Br 207974966 UTJMZONUPSQFOU-UHFFFAOYSA-N 382.323 4.118 0 40 GIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)n1-c1cccnc1 222601517 HFRFIJNDMMCRIB-RYGJVYDSSA-N 375.501 4.165 0 40 GIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 222932636 GSKOHPTUSOMOBP-NHCUHLMSSA-N 392.528 4.206 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCC(C)C)c1ccccc1 223479052 ZWCVCZDZSALYPI-JOCHJYFZSA-N 384.495 4.468 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(F)cc1 223717683 FHNFSGHNSBOACH-NRFANRHFSA-N 398.522 4.133 0 40 GIAB Cc1ccc(C)c(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 224012767 QDKNPKZGSRRWFE-UHFFFAOYSA-N 388.316 4.109 0 40 GIAB COc1ccc(OCc2cc(C(=O)NCc3ccccc3)ccc2OC)cc1 224262402 AJYIZVZXYBQJOY-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB CCN1CCN(C(=O)c2ccc(OC)c(CSc3ccc(C)cc3)c2)CC1 224341818 HWCQRFOZVGFECZ-UHFFFAOYSA-N 384.545 4.074 0 40 GIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1cccc(OC)c1 224474954 DGJUIIWTQOFHCS-SFHVURJKSA-N 379.909 4.415 0 40 GIAB O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224540751 HGFOAWANSGSQSL-UHFFFAOYSA-N 398.459 4.198 0 40 GIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224594932 WUEUGZSIAUIFSM-OAQYLSRUSA-N 398.572 4.073 0 40 GIAB CCOc1cccc(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1 224629025 UCOUFDRLBKMWBC-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CC(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)cc1 224831378 NLCDGBANXSQRDQ-UHFFFAOYSA-N 380.532 4.491 0 40 GIAB Cc1cc(NC(=S)NCCCN2CCC[C@@H](C)C2)ccc1Br 225736252 NHIWLKWIWLRYSQ-CYBMUJFWSA-N 384.387 4.166 0 40 GIAB FC(F)(F)c1nnc2sc(-c3ccc(OCc4ccccc4)cc3)nn12 226298615 IITOVJBKKRGAOW-UHFFFAOYSA-N 376.363 4.451 0 40 GIAB C[n+]1cc(Br)cc(-c2nc3ccc(Br)cc3s2)c1 226776775 QASLSUHLMCQIAU-UHFFFAOYSA-N 385.104 4.313 0 40 GIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2ccccn2)o1 257215034 COJNSJHJTPUYLD-LJQANCHMSA-N 377.444 4.036 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21 257298524 RMCHWWDQYQXWII-PKOBYXMFSA-N 386.517 4.047 0 40 GIAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 306131532 KIALBWFRMFDQFR-FQEVSTJZSA-N 397.482 4.120 0 40 GIAB O=C(NC(=S)NC1CCCC1)c1cccc2c(Br)cccc12 408625109 WIEDSIPYVYWEAK-UHFFFAOYSA-N 377.307 4.149 0 40 GIAB CC(C)(C)c1ccc(C(=O)/N=c2\sccn2CC(=O)c2ccccc2)cc1 409205862 KVIJVVNBRHKGIM-LNVKXUELSA-N 378.497 4.471 0 40 GIAB COc1ccc(-c2csc3nc([C@@H]4CCO[C@@H](C)C4)nc(O)c23)cc1OC 539772867 OCUZMDJMYBBRJA-WCQYABFASA-N 386.473 4.364 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)NC[C@H](O)c2cccc3ccccc23)s1 1664980203 HEOILSGSJPWFLZ-KRWDZBQOSA-N 389.542 4.211 0 40 GIAB CC(C)(C)Nc1nc(NC(C)(C)C)nc(OC(C(F)(F)F)C(F)(F)F)n1 847752 AKHQZYMIJHRZMV-UHFFFAOYSA-N 389.344 4.164 0 40 GIAB Fc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc32)cc1 1360778 JAPHUPGWRXEQNB-QHCPKHFHSA-N 399.473 4.207 0 40 GIAB CC(C)CNC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2256558 NJJUCDBDDLXWNP-UHFFFAOYSA-N 393.878 4.195 0 40 GIAB CCCCSc1nc(NCCO)c2c3c(sc2n1)CO[C@](C)(CC)C3 2413002 NXBDXWXBTDPZTE-GOSISDBHSA-N 381.567 4.229 0 40 GIAB Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(C[n+]2ccccc2)n1 2557738 YSSFVWLHWOWHPY-UHFFFAOYSA-N 388.234 4.343 0 40 GIAB C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3222879 SISNIAKPWKBZPP-VIFPVBQESA-N 376.787 4.112 0 40 GIAB COc1cccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 3431112 YLWMAKXLSDXMED-UHFFFAOYSA-N 384.457 4.017 0 40 GIAB Cc1cc2oc(=O)cc(CSc3nnnn3-c3ccccc3)c2cc1C(C)C 3510509 ABBKFAIMTNHROF-UHFFFAOYSA-N 392.484 4.493 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1OC 4130218 BIJXIUFGAZFREJ-HNNXBMFYSA-N 396.516 4.401 0 40 GIAB COC(=O)c1sc2ccccc2c1NC(=O)COc1ccc(Cl)cc1 4176825 XTLWFBWAYIXRRQ-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1nc(Cc2ccccc2)c(C)[nH]1 4492521 DBOOHBYZYHWOAW-HNNXBMFYSA-N 381.501 4.437 0 40 GIAB CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1 4611184 ANAUFEDDOREBNM-CJLVFECKSA-N 384.435 4.299 0 40 GIAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 4614565 NFRJUVNFBKAFLS-XFBWCDHKSA-N 396.413 4.080 0 40 GIAB COCCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1 4927875 VFHHTTUAECDWGO-UHFFFAOYSA-N 399.491 4.128 0 40 GIAB CCc1ccc(OCCCCn2c(CN(C)C(C)=O)nc3ccccc32)cc1 4943213 XCHQCRDIXNMPOJ-UHFFFAOYSA-N 379.504 4.436 0 40 GIAB CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1CC 4953183 FLQVYTLNNGGAHC-UHFFFAOYSA-N 394.500 4.289 0 40 GIAB COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1OC 5015817 RNNCBFREAJVCRA-UHFFFAOYSA-N 388.423 4.442 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c(OC)c1 5171028 WFXPVKLHLGRTMR-UHFFFAOYSA-N 396.468 4.218 0 40 GIAB C=Cc1ccc(Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCS4)cc1 5483476 DVMQTBIWFFGTHD-UHFFFAOYSA-N 389.480 4.157 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2C)NC(=O)N1 5943860 SGFLSLAWCOMESZ-KRWDZBQOSA-N 389.377 4.280 0 40 GIAB Cc1nc2cc(C(=O)NCc3ccccc3CN(C)C)ccc2n1-c1ccccc1 6657396 TUTGYOHSKUNZRA-UHFFFAOYSA-N 398.510 4.326 0 40 GIAB CCOC(=O)C1=C(C)NC(SCc2ccc(OC)cc2)=N[C@H]1c1ccccc1 6665726 OQKKTGCQVWUQOV-FQEVSTJZSA-N 396.512 4.466 0 40 GIAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1NC(=O)c1ccccc1 7047592 WICBDTAXVVCOCR-UHFFFAOYSA-N 398.466 4.027 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc3ccccc3[nH]2)c1 7221110 TZNNSCOGGMJLGD-SFHVURJKSA-N 397.500 4.036 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1 8024451 AFKCMCVGPWMTIH-UHFFFAOYSA-N 393.487 4.127 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 8034267 YWXTZEJHPFNYMY-UHFFFAOYSA-N 378.334 4.018 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1ccc(F)c(F)c1 8232791 JEFGOHYPLVHGBK-UHFFFAOYSA-N 384.169 4.232 0 40 GIAB CCOc1cc(CNC[C@@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1 8253957 XTKOCDOTGAFRIK-CYBMUJFWSA-N 384.303 4.442 0 40 GIAB c1ccc(-c2nc3ccccn3c2CSc2nnnn2C2CCCC2)cc1 8307744 ZZUYHIYZCFFXPQ-UHFFFAOYSA-N 376.489 4.395 0 40 GIAB Cc1cc(C)cc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 8499053 WHBBESGQUFKCJQ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB O=C1C[C@@H](c2cccc(Cl)c2Cl)c2c(nc(-c3ccccc3)[nH]c2=O)N1 8738881 VGMCQIKMPPATFH-LBPRGKRZSA-N 386.238 4.218 0 40 GIAB CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccco1 8750894 CDGUUJXFXDUWFN-SFHVURJKSA-N 396.516 4.404 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H]([C@H]2CCCCN2C(=O)c2ccccc2)C1 8753640 GUAVLZRIQOOKMK-IFMALSPDSA-N 394.490 4.373 0 40 GIAB CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)C3CCCCC3)ccc21 8840954 APVTUXFQHGCTRQ-UHFFFAOYSA-N 378.538 4.086 0 40 GIAB CCOC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1ccccc1OCC 9250213 OESKGBGFOILJNL-UHFFFAOYSA-N 388.489 4.005 0 40 GIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(F)c1F 9578730 WGAJYVWBVFYLNL-HSZRJFAPSA-N 392.405 4.155 0 40 GIAB CCCn1c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)nc2ccccc21 9885370 TUHNZYMSKSPITB-GOSISDBHSA-N 379.460 4.256 0 40 GIAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 9903680 IUHWGXOWSBFMOI-UHFFFAOYSA-N 399.494 4.234 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009683 JSGXODHRDYETSH-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CSc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10315177 KXEASCFFFGSVNC-UHFFFAOYSA-N 398.509 4.462 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)N(Cc1ccccc1)c1ccccc1 11264417 PEBNZWJHUUKSJG-UHFFFAOYSA-N 393.516 4.114 0 40 GIAB CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 11613985 NFNGTYBUSRLUGL-UHFFFAOYSA-N 397.880 4.326 0 40 GIAB Cc1cc(C(=O)N[C@@H](C)c2nc3cc(-c4ccccc4F)ncn3n2)sc1C 12085143 JSDUWVQMWDAFSV-LBPRGKRZSA-N 395.463 4.100 0 40 GIAB COc1cc(C)c(CNC(=O)c2ccc(-n3cnnc3)cc2Cl)cc1C(C)C 12148324 CBSRLVDLKYMFBP-UHFFFAOYSA-N 398.894 4.291 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1 12254849 XQRFZALNGKSMQL-CQSZACIVSA-N 389.477 4.217 0 40 GIAB Cc1cccn2cc(COC(=O)c3ccccc3NC(=O)c3ccccc3)nc12 12520150 IYWNABMNJNXZCC-UHFFFAOYSA-N 385.423 4.252 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2Cl)cc1 12775280 MPDLPFNHMDMISF-UHFFFAOYSA-N 386.908 4.276 0 40 GIAB COc1ccc(CN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1OC 12850514 SWNQATPBJQOEAE-UHFFFAOYSA-N 377.366 4.302 0 40 GIAB O=C(Nc1ccccc1Br)c1ccc(Cl)c(N2CCCC2=O)c1 12937705 HMQUKHSPFYWFES-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB CCc1cccc(C)c1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 12971732 FPBAKEJRVFENMH-UHFFFAOYSA-N 395.528 4.236 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCc2sccc2C1 12977481 ZCQIWHYDYCRWMC-MRXNPFEDSA-N 383.542 4.080 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2ccccc2Cl)CC1 13709880 FJVCMIOYJBKCSS-OAHLLOKOSA-N 393.314 4.418 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1 13849620 WKYMPHRHRWSUKE-HNNXBMFYSA-N 396.516 4.248 0 40 GIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CC(C)C)s3)CC2=O)cc1Cl 13944399 MXADEWSONAKGBC-GFCCVEGCSA-N 392.912 4.005 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC[C@@H]1c1nc2ccccc2[nH]1 16309385 ALQGDMYHRGAXMX-QGZVFWFLSA-N 397.862 4.355 0 40 GIAB Cc1cc(C)cc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c1 17010754 DIHHPTDZRXNZMY-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB CC(C)C(=O)N1CCC[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19085389 BEGBJEGRBMMAAX-HSZRJFAPSA-N 398.572 4.311 0 40 GIAB COc1ccc(CNc2ncc(-c3ccccc3F)c(-c3nccn3C)n2)cc1 19291704 QOAYSAXNGDRRNC-UHFFFAOYSA-N 389.434 4.304 0 40 GIAB CCOc1ccc(CN2Cc3ccccc3OC3(CCC(NC)CC3)C2)cc1 19533408 VNHVFQYJORWENL-UHFFFAOYSA-N 380.532 4.381 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)c1C 22293005 XPXIYEJCIBFGGQ-GASCZTMLSA-N 387.549 4.255 0 40 GIAB COC(=O)c1cc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c(F)cc1F 22889698 VLBHCZQMKSNRLK-UHFFFAOYSA-N 397.381 4.067 0 40 GIAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)oc2c(Cl)cccc12 25701854 JAXASQSUVFONCW-UHFFFAOYSA-N 390.911 4.160 0 40 GIAB COc1cc(CN(C(=O)c2ccnc(Cl)c2)C2CC2)ccc1OC(F)F 25953476 YBUOWRKOEMWRLY-UHFFFAOYSA-N 382.794 4.150 0 40 GIAB CC(C)c1ccc(-n2cnnc2SCC(=O)N2c3ccccc3C[C@@H]2C)cc1 26927797 WOMRRIASQKWEPH-INIZCTEOSA-N 392.528 4.461 0 40 GIAB Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3ccco3)cc21 28049179 FIYYQSYTDLWULH-UHFFFAOYSA-N 385.489 4.147 0 40 GIAB COc1cccc(NC(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)c1 28238992 PGMCHCBFXHQIMW-UHFFFAOYSA-N 391.349 4.199 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NCCc1c[nH]c2ccccc12 28304634 OWHRYEJHDUZFCH-NSHDSACASA-N 398.816 4.265 0 40 GIAB Cc1nc2c(cc1C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)c(C)nn2C 29759726 FARUOHCTHNIIEZ-JTQLQIEISA-N 376.382 4.095 0 40 GIAB COc1cc(C)c(CSCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 32518201 HQLMKXXDOLVWBA-UHFFFAOYSA-N 389.561 4.330 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(Cn2ccnc2)cc1 44855432 VVVVAEXGJJRHGC-HXUWFJFHSA-N 375.472 4.272 0 40 GIAB CCc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)C(C)C)cc3)cn2)cc1 49421924 KIZGSQCNGDVIMP-UHFFFAOYSA-N 390.487 4.341 0 40 GIAB CC(C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 57291788 VGFISKIRMFPWOQ-UHFFFAOYSA-N 377.473 4.055 0 40 GIAB Cc1cc(C)n(-c2ccc(CC(=O)Nc3ccc4c(C)cc(=O)oc4c3)cc2)n1 57843448 RKMFYXVCVXEUFU-UHFFFAOYSA-N 387.439 4.085 0 40 GIAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2ccccc2)CC1 59410501 LTZXTCGSLVIUMX-SWXWDQRWSA-N 394.559 4.267 0 40 GIAB biogenic O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc2cc[nH]c2c1 60830751 GDBJNPKYTGAINJ-UHFFFAOYSA-N 389.377 4.276 0 40 GIAB O=C(NC[C@H](O)c1ccccc1C(F)(F)F)[C@H]1C[C@H]1c1ccccc1Cl 70830950 RVPGRAHAHGSJDQ-ZQIUZPCESA-N 383.797 4.312 0 40 GIAB O=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Nc2ccncc2)cc1 78821830 MMXWPPOSROWWBS-QGZVFWFLSA-N 390.462 4.221 0 40 GIAB CCOC(=O)/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(C(C)C)c(C)s1 95435752 GUTUIPZTCVDSSS-MDWZMJQESA-N 376.434 4.292 0 40 GIAB COc1cccc(-n2cnc3c2[C@@H](c2ccc(C(=O)O)cc2)SCC(O)=N3)c1 95477321 SAEQTTVUZXBBRD-GOSISDBHSA-N 395.440 4.003 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1ccccc1Cl 95482308 YLHKCHXOOWZKFY-GFCCVEGCSA-N 391.880 4.268 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 95482566 AWVNGOSRUQDKNH-QFIPXVFZSA-N 382.504 4.264 0 40 GIAB O=C(c1c[nH]c2ccccc12)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099899 ISUWBFFFLLUSST-UHFFFAOYSA-N 394.525 4.315 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C(=O)O)cc2)c1 102093733 IOLGEVHIDZXRKX-VXAPCQRLSA-N 389.451 4.495 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)o1 104257611 LFZLSDFUAIYZSX-QDQIGWGISA-N 375.494 4.060 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)OCC(=O)OCc3ccccc3)ccc2c1 114080412 WEJSZMJZLQJUER-MRXNPFEDSA-N 378.424 4.239 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCCCN2CCCc3ccccc32)c1 219305110 BVKBZTRGBLEYRS-HXUWFJFHSA-N 380.532 4.338 0 40 GIAB CCOc1ccccc1CNC(=O)CCCN1C(=O)c2cccc3cccc1c23 219469550 MZJMOUJQQRQYCE-UHFFFAOYSA-N 388.467 4.295 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C 222711739 JLAXJTFAHSWMTK-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224125624 NZYPUNXBAMISTE-NRFANRHFSA-N 398.572 4.253 0 40 GIAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C 224563138 JRTNXSTVAQSRED-LEWJYISDSA-N 392.528 4.223 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225012815 WKGBIYIKQFJVKB-PMACEKPBSA-N 396.531 4.014 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225247072 XERHAZZQBAAMTL-ROUUACIJSA-N 384.495 4.009 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)COc3cc(C)ccc3C(C)C)n2)c1 225858161 OFWIIAOUFUJNHH-UHFFFAOYSA-N 379.460 4.172 0 40 GIAB O=C(c1ccccc1CN1CCCC1)N1C[C@H]2CC[C@H](Cc3ccccn3)[C@H]2C1 257237936 HIXCEBWBVGMTQM-ZILOHOTNSA-N 389.543 4.018 0 40 GIAB O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CC(OCC(F)(F)F)C1 390832284 YJRSTBJJWUBBJQ-UHFFFAOYSA-N 397.368 4.340 0 40 GIAB CC(C)c1ccc(NC(=O)[C@H]2CSCN2C(=O)OCc2ccccc2)cc1 408738666 UKMMFYJNVIWODC-LJQANCHMSA-N 384.501 4.460 0 40 GIAB CCn1c(COc2ccccc2F)nnc1SCc1cccc(C(=O)O)c1 409386643 WBUMPYYRMKWURK-UHFFFAOYSA-N 387.436 4.007 0 40 GIAB CCc1nc(-c2ccccc2NC(=O)c2ccc(O[C@@H]3CC3(F)F)cc2)n[nH]1 528900281 FFZGJAGVWJHZPT-MRXNPFEDSA-N 384.386 4.073 0 40 GIAB O=C(O)c1cccc(-c2nc(CN3CCO[C@@H](c4cccs4)C3)cs2)c1 565105404 YLWWGKISEYFROE-MRXNPFEDSA-N 386.498 4.143 0 40 GIAB Cn1cc([C@H]2CN(C(=O)CCc3ccc(Cl)c(F)c3)Cc3ccccc32)cn1 575620416 TVIGNNZVNHLDJD-LJQANCHMSA-N 397.881 4.320 0 40 GIAB Cc1cc2c(S[C@H](Cc3ccc(C(F)(F)F)cc3)C(N)=O)ncnc2s1 584684102 SSYDBBRICNHUPM-CYBMUJFWSA-N 397.447 4.207 0 40 GIAB Cc1cccc(OC[C@@]2(O)COCCN([C@H]3CC[C@H](c4ccccc4)CC3)C2)c1 585287790 RUOMLCIQWFCIAF-LSQMVHIFSA-N 395.543 4.164 0 40 GIAB C[C@@]12COC[C@@H]1CN(C(=O)c1oc3ccccc3c1COc1ccccc1)C2 618723333 LFSASCDSTMMBQI-QMHKHESXSA-N 377.440 4.120 0 40 GIAB CC(C)c1c(NC(=O)NC[C@@H]2Cc3ccccc3CO2)cnn1-c1ccccc1 626536635 BZZIOZFZYQQULN-FQEVSTJZSA-N 390.487 4.259 0 40 GIAB CCO[C@H](C(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)c(C)s1)C(C)C 626857458 JLEVNYISQLBIPT-SFHVURJKSA-N 387.505 4.003 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]2N1c1cccc(F)c1 1615158049 PTKLKBNEDWVHOQ-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB Cc1cc(OCCCC(=O)N2CCN(c3ccccc3C)CC2)ccc1Cl 1631346704 RSDZIMDOTZBEQR-UHFFFAOYSA-N 386.923 4.465 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2ncc(F)cc2F)CN1c1cccc(F)c1 2037988417 FMGUBWBFTIGOFG-NRFANRHFSA-N 389.421 4.163 0 40 GIAB Cc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(F)cc1 1363092 MXZMTUPGWUODRU-UHFFFAOYSA-N 387.414 4.145 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1 2348151 BIEPPHNIAXRJRV-LBPRGKRZSA-N 398.557 4.438 0 40 GIAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1CCCO1 2760297 YVXRLRCETRYQJD-OAQYLSRUSA-N 391.471 4.458 0 40 GIAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(OC(F)(F)F)cc1 3334713 AVJQFOWASYATBK-UHFFFAOYSA-N 388.725 4.462 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(CN(C(C)C)C(C)C)c2c1 3371391 QDGZOMMOKSFCHM-UHFFFAOYSA-N 399.582 4.071 0 40 GIAB CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 3766592 VCZFTDWSIZHGHH-GXSJLCMTSA-N 390.793 4.320 0 40 GIAB COc1ccc2nc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)[nH]c2c1 4252287 GSTFSIAXIMIDRO-INIZCTEOSA-N 399.516 4.144 0 40 GIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)N1CCc2ccccc21 4563469 BCCHRSJTFYNLPY-ZDUSSCGKSA-N 398.919 4.205 0 40 GIAB Cc1ccccc1NC(=O)[C@H]1C(=O)N(C)[C@]23CCCC[C@@H]2[C@H]1c1ccccc1O3 4569006 MMLUGARTGRZYLY-XFNOLROGSA-N 390.483 4.084 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 4695476 MBLVVAHXGSHZSW-UHFFFAOYSA-N 380.945 4.215 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1 5045868 MACLLFKUNRTDOS-UHFFFAOYSA-N 382.489 4.013 0 40 GIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1 5187178 FCVJRMAZHSGPJA-UNWVZKJWSA-N 383.463 4.343 0 40 GIAB C[C@@H](NC(=O)COc1ccccc1)c1nc2ccccc2n1Cc1ccccc1 5545774 QDIZJTSEVUKWOR-GOSISDBHSA-N 385.467 4.341 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc2C)cc1C 5795213 ZWSUMOXSZRDKKK-OHFALNGGSA-N 382.485 4.197 0 40 GIAB CCN(CC(=O)NCc1ccc(Cl)cc1)c1ncnc2sc(C)c(C)c12 5965626 BMKGOQYZKHGJKM-UHFFFAOYSA-N 388.924 4.104 0 40 GIAB Cc1cc(O)ccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 6425130 FLQQQNFSBCXGSH-BWWMBTDCSA-N 381.431 4.097 0 40 GIAB CC(C)[C@H](C)NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 6485986 AGAWBJVRUJNQMH-ZDUSSCGKSA-N 379.909 4.289 0 40 GIAB COc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 6679363 XKAJOWUWFYBNEJ-KUHUBIRLSA-N 379.485 4.353 0 40 GIAB COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2 6761936 UCDYRBDEFZIEOY-XOQVKLMPSA-N 383.532 4.472 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc(CNC(C)=O)s3)cs2)cc1 7274241 NYPDGWCVSMYLOJ-UHFFFAOYSA-N 399.541 4.251 0 40 GIAB COc1ccc(OCCSc2nnc(-c3cc4ccccc4o3)n2C)cc1 7341907 LFUVORCBBGIUCK-UHFFFAOYSA-N 381.457 4.408 0 40 GIAB O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccccc1Sc1ccccc1 8000072 XMWFCXAROPOMOW-UHFFFAOYSA-N 393.497 4.192 0 40 GIAB O=C(COc1ccc(Nc2ccccc2)cc1)Nc1ccnn1Cc1ccncc1 8023545 PCVMSPAQYPREKP-UHFFFAOYSA-N 399.454 4.088 0 40 GIAB Cn1c(Cc2ccccc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S 8151457 ZJEGLFLNWZHAFJ-UHFFFAOYSA-N 382.508 4.303 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N[C@H]1CCCc2ccccc21 8157111 SUGRFIYHIUWREB-KRWDZBQOSA-N 388.496 4.354 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 8188482 KJOIBIBQCVYVAR-UHFFFAOYSA-N 382.529 4.218 0 40 GIAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 8229585 MTCGWRPETBQYST-FQEVSTJZSA-N 380.492 4.072 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)COc1ccc(Cl)c(C)c1 8324360 IPMLFNQCIMKCAU-UHFFFAOYSA-N 376.836 4.372 0 40 GIAB CC1CCN(C(=O)[C@@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)CC1 8401772 JUZNUYPLBRBHKI-GFCCVEGCSA-N 383.439 4.388 0 40 GIAB C[C@H](OC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](C)c1ccc(F)cc1 8937126 JVQFWOAHRLVDDN-HOTGVXAUSA-N 395.430 4.167 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)N1CCCCC1 9190732 NWOUTGGFSCTPRM-QHCPKHFHSA-N 387.483 4.116 0 40 GIAB Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)NCc3ccco3)c(N)c12 9547680 AQBIRJBYIOLIOT-UHFFFAOYSA-N 398.875 4.425 0 40 GIAB CCCCCNC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 9784885 OVGQYNXOBUTJFJ-UHFFFAOYSA-N 380.901 4.289 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)[nH]1 10475494 OPSDWMMVZPDUKP-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB Cc1cc(C)c(Nc2nnc(SCC(=O)Nc3ccon3)s2)c(Cl)c1 10579266 AHFTZQALNYTQLY-UHFFFAOYSA-N 395.897 4.271 0 40 GIAB CN(Cc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 12620559 KALWCBQBYALDNY-UHFFFAOYSA-N 386.430 4.346 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1 12783309 AOVBDTQQPPFYQA-LJQANCHMSA-N 389.473 4.158 0 40 GIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H]1CC(=O)N(c2ccccc2F)C1 12824195 NVASDFOVEJSNIX-CYBMUJFWSA-N 399.422 4.080 0 40 GIAB CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)Cc1ccsc1 12986463 MKUKLRROIAHDRZ-FQEVSTJZSA-N 378.497 4.347 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cc(C)ccc2C)c(Cl)c1 13063479 GUIRYZRQSJSFMR-UHFFFAOYSA-N 387.911 4.083 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)o1 13110104 QFBMSTVYAHIOMI-UHFFFAOYSA-N 383.473 4.473 0 40 GIAB Cc1ccc([C@@H](C)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13942993 HSNIPJTVEKKERL-KKSFZXQISA-N 378.472 4.172 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c(C)c1 14085692 MDHIMVUSWZLBKY-UHFFFAOYSA-N 397.496 4.143 0 40 GIAB O=C([C@@H](N[C@H](c1ccccc1)c1cccs1)c1ccccc1)N1CCOCC1 14141758 UFQPPOOHNTXODH-YADHBBJMSA-N 392.524 4.027 0 40 GIAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 15593042 YAJJICBMPRPSHI-UHFFFAOYSA-N 398.459 4.441 0 40 GIAB Cc1cc(C)cc(C(=O)NCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 15625294 NDHGJUMXSSHQHX-SFHVURJKSA-N 393.512 4.007 0 40 GIAB Cc1cccc(OCc2nc3ccccc3n2C[C@H](O)COc2ccccc2)c1 15860769 OLBHGOZMYYXEGE-IBGZPJMESA-N 388.467 4.364 0 40 GIAB CCOc1ccc(-c2nc(CN3CCN(c4ccccc4O)CC3)cs2)cc1 16481242 JCGOKYTVIYWBOX-UHFFFAOYSA-N 395.528 4.237 0 40 GIAB CC[C@@H](NC(=O)c1ccc(I)cc1)c1ccc(OC)cc1 18131722 CQIYMRMOURAHES-MRXNPFEDSA-N 395.240 4.181 0 40 GIAB Cc1ccc(CC(=O)N2Cc3ccccc3OC3(CCC(N(C)C)CC3)C2)cc1 19209905 BKBUHPBSXPWJEP-UHFFFAOYSA-N 392.543 4.202 0 40 GIAB Cc1ccc(-c2nnc(C3CCN(C(=O)c4csc(C)c4C)CC3)o2)cn1 19215262 XBIXVJOSQLYRBH-UHFFFAOYSA-N 382.489 4.138 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1F)N(CC1=CCCOC1)CC2 19550681 VYOLBHVGJYRKLK-QHCPKHFHSA-N 383.463 4.137 0 40 GIAB COc1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1Cl 20105118 IEOGXUNSMITNFK-NSHDSACASA-N 381.881 4.485 0 40 GIAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccccc1 20151462 XZOLHCGTGQREQR-UHFFFAOYSA-N 386.860 4.219 0 40 GIAB O=c1[nH]c(SC[C@H]2CCCCO2)nc2scc(-c3ccc(F)cc3)c12 22132909 NWEBCOLVWRUSOX-CYBMUJFWSA-N 376.478 4.452 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1c(F)cccc1F 22906923 UMJKSMZJOWPBSZ-LJQANCHMSA-N 382.410 4.087 0 40 GIAB CCc1nc2sc(C(=O)Nc3ccccc3C(=O)O)c(N)c2c2c1CCCC2 23115525 REXFZCBEGWUVIG-UHFFFAOYSA-N 395.484 4.270 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N[C@@H]3CCOc4ccccc43)c2c1C 25370638 XTYUMWGIHDGVNE-CQSZACIVSA-N 383.473 4.421 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(OC)cc2)ns1 27662794 NYYOKVXZRVNXNP-HNNXBMFYSA-N 387.436 4.149 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2C)OCO4)c(OC)c1 31430155 CWGZLDXNHSPGLY-CVRXJBIPSA-N 397.471 4.015 0 40 GIAB C[C@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@H]1N1CCCC1)OCO3 31860878 VEINRYGCKDRNLM-MPMWTEJESA-N 380.488 4.064 0 40 GIAB O=C(NC(=S)/N=c1/[nH]c2c(Cl)c(Cl)ccc2s1)c1cccs1 32126732 KXFAMHOGSQPRPZ-UHFFFAOYSA-N 388.326 4.213 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)c1ccc(N2CCCCC2)cc1 35316679 LFMPJTLPEVBVMF-UHFFFAOYSA-N 378.451 4.313 0 40 GIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(c2cccc(Br)c2)=NO1 36615399 JBUTUGYZYNBFFO-HNNXBMFYSA-N 379.641 4.234 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)NC1CCCCC1 38489871 FJEJDYTWHFIZDX-UHFFFAOYSA-N 383.517 4.401 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCCCCC3)cc2)c1 38851898 LFBPFBQTFYHZIS-UHFFFAOYSA-N 380.488 4.410 0 40 GIAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)o1 40059583 ZYJXCWWYVKQAEU-USZCMKDXSA-N 394.519 4.140 0 40 GIAB Cc1cccc(C)c1NC(=O)CCCOC(=O)c1cccc(OC(F)F)c1 40161648 GLPGQBAKWHYIMP-UHFFFAOYSA-N 377.387 4.481 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1nccs1)CC2 42652100 FDLQJKPRLNBOAG-IBGZPJMESA-N 395.484 4.340 0 40 GIAB CCOC(=O)CCCCC(=O)c1ccc(CC2CCC3(CC2)OCCO3)cc1 43210913 RSXOYIVGMGIFBJ-UHFFFAOYSA-N 388.504 4.469 0 40 GIAB Cc1nnc([C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)o1 48186682 IGYPNOJJQJNKAD-GHMZBOCLSA-N 392.916 4.088 0 40 GIAB O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(OC(F)(F)F)cc1 48345800 XNADZWFNSMRPDW-UHFFFAOYSA-N 376.378 4.358 0 40 GIAB COc1cc([C@H](C)Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCCO 52488634 ZBISRYZGERMTGG-JTQLQIEISA-N 390.789 4.307 0 40 GIAB NC(=O)[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)c1ccccc1 54684694 BULYVGKJQGVQSX-CYBMUJFWSA-N 377.491 4.121 0 40 GIAB CC(C)(NCC(=O)NC(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 58175122 RVGKVHZWSIZJOE-UHFFFAOYSA-N 380.275 4.166 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Br)c(Cl)c1 59289694 PHQWRAVQLPWISK-QHHAFSJGSA-N 380.625 4.483 0 40 GIAB CCN1c2ccc(C(=O)Nc3cccc(C)c3)cc2-c2ccccc2S1(=O)=O 65315048 NLYIXZBXKUHAKP-UHFFFAOYSA-N 392.480 4.443 0 40 GIAB O=C(NC1CCN(Cc2ccc(F)c(F)c2)CC1)N1CC[C@H](c2ccccc2)C1 69562148 XDDPPHRQEGAGKF-IBGZPJMESA-N 399.485 4.128 0 40 GIAB Cc1ccc(-c2nc(C[S@](=O)CCC(=O)Nc3ccccc3)cs2)cc1 71801256 GIHKDIWWODGUGS-SANMLTNESA-N 384.526 4.396 0 40 GIAB Clc1cccc(C2(c3nnc([C@@H]4COc5ccccc5O4)o3)CCOCC2)c1 72273533 DREWXYSJNWNYLS-SFHVURJKSA-N 398.846 4.332 0 40 GIAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cn2cc(Cl)ccc2n1 72391744 AJYNYFRHQTWFFI-UHFFFAOYSA-N 397.841 4.241 0 40 GIAB CC(C)n1cc(C(=O)NCCn2ccc3ccc(F)cc32)c2ccccc2c1=O 72400737 BQWSKMMRLQESMM-UHFFFAOYSA-N 391.446 4.106 0 40 GIAB Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N=C3Nc3cccc(Cl)c3)ccc21 72401431 JBIVMKIBACKEPV-SXGWCWSVSA-N 398.875 4.249 0 40 GIAB Cc1[nH]c2c(C(=O)N3CCc4c(ncn4-c4ccc(F)cc4)C3)cccc2c1C 96004656 ATLNDBOBNASHNB-UHFFFAOYSA-N 388.446 4.308 0 40 GIAB O=C(NCc1ccccn1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12 96154732 WPHJYQWOBAHRRG-UHFFFAOYSA-N 385.471 4.243 0 40 GIAB O=C(NCCCn1ccc2cccnc21)c1cc(Br)ccc1Cl 96353351 HGEIJPJVNGFIIN-UHFFFAOYSA-N 392.684 4.272 0 40 GIAB Cn1c(=O)n(C)c2cc(NC(=O)CC34CC5C[C@@](C)(C3)C[C@@](C)(C5)C4)ccc21 103520408 AVWHWZZKMNAVPQ-WBRDPVCSSA-N 381.520 4.202 0 40 GIAB COc1ccccc1-c1nn(CN2CCCc3cc(F)ccc32)c(=S)n1C 164551987 QAYKOZMOQCBMCE-UHFFFAOYSA-N 384.480 4.176 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccnc1 222819155 BXSIHJWNWWNDQR-NHCUHLMSSA-N 391.544 4.265 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223144235 RVJWNVSDRMZLKK-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB CCOc1ccccc1CN(C)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 223745691 FPQMKSYYOQGZIC-UHFFFAOYSA-N 389.517 4.010 0 40 GIAB Cc1nc(NC(=S)NCc2ccc(F)cc2)c(Cl)cc1Br 223945902 NZBOYHKJTXUPLD-UHFFFAOYSA-N 388.693 4.432 0 40 GIAB O=C(Nc1cnc(Oc2ccccc2F)nc1)c1ccc(Br)o1 224283527 ZROXWEMWVIDVLA-UHFFFAOYSA-N 378.157 4.016 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)ccc1Cl 224635963 USKPINSHKDNZAC-KRWDZBQOSA-N 386.923 4.328 0 40 GIAB CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1 224958203 AZWRYIXOEXFTRB-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225131205 CWPXMKXKNZVRFL-JOCHJYFZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225457569 XMEITLIVSMROEG-SFTDATJTSA-N 394.559 4.220 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225584856 AIFWCVUYYAFFIS-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB COc1ccc(-c2noc(CN(C)C(=O)C3(c4ccccc4)CCCC3)n2)cc1 225668968 DAUUMJVOPGSCTN-UHFFFAOYSA-N 391.471 4.216 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc(O[C@@H]2CCSC2)nc1 225714211 IMIHZXULEKWZAU-CQSZACIVSA-N 393.306 4.289 0 40 GIAB S=C(NCCOc1ccccc1Cl)Nc1cccc(Br)c1 225779433 AOFZNMUXPZKDBE-UHFFFAOYSA-N 385.714 4.468 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1 244933152 CDUNGVIUGHIDJZ-KRWDZBQOSA-N 381.375 4.026 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nc3cc(Br)ccc3[nH]2)C1 256053629 SEHKMNCDVJDHQS-LLVKDONJSA-N 380.286 4.440 0 40 GIAB Cc1ccc(-c2cccc(N[C@H](c3cnn(C4CCCC4)c3)[C@H](O)[C@H](C)O)c2)o1 257228684 FUVRMZREYDVHTP-PBNUPURSSA-N 395.503 4.462 0 40 GIAB CC(=O)Nc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc1 257247481 IZFJEOBLXCCEPQ-RWBIRNLKSA-N 398.547 4.300 0 40 GIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cncs2)o1 257338405 YXGPOUNTPFDMML-INIZCTEOSA-N 383.473 4.098 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](c2nc3ccc(-c4cccs4)cn3n2)C1 306130491 JIBJQZXFXUPCOZ-HNNXBMFYSA-N 378.457 4.071 0 40 GIAB O=C(C(=O)N1CCCC1)c1cn(CCOc2ccccc2Cl)c2ccccc12 408565632 CPAJJUOKWGXAKR-UHFFFAOYSA-N 396.874 4.179 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408707320 JCAADSDJSOZRCJ-CQSZACIVSA-N 389.282 4.474 0 40 GIAB C[C@H](CNC(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1)N(C)C 508294135 OZQMBYOIHDKYNJ-GFCCVEGCSA-N 395.272 4.060 0 40 GIAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C[C@@H](c2ccccc2)c2ccccc21 683516602 GYXGVIFFRTVJGK-UKILVPOCSA-N 396.490 4.139 0 40 GIAB FC(F)(F)c1csc(C2CCN(c3ncnc(-c4ccccc4)n3)CC2)n1 1163352792 JOHXRYKQTNRUAL-UHFFFAOYSA-N 391.422 4.398 0 40 GIAB O=C(N=[S@]1(=O)CCc2ccccc21)c1ccc(OC(F)(F)F)c(Cl)c1 1538074144 JHQFQESNYLXMIA-VWLOTQADSA-N 389.782 4.462 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)Cc3cccc(F)c3)CC[C@@H]2N1c1ccc(F)cc1 1615153281 BIGAUMRHEWTBRC-UTKZUKDTSA-N 384.470 4.413 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(C2CCSCC2)CC1 1775968113 PXXOHIVGKAWDKS-UHFFFAOYSA-N 388.364 4.429 0 40 GIAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)c1ccccn1)[C@@H]2Cc1ccccc1 2037784249 BKNJLAPASAEXHS-JAWPICGBSA-N 389.543 4.170 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2C)sc2c1CCCC2 666586 KGVKDNQBEHMFGI-UHFFFAOYSA-N 387.501 4.438 0 40 GIAB COc1ccc(C(=O)Oc2cc(C)ccc2C)cc1I 676772 UUNJYZMVPFSCQX-UHFFFAOYSA-N 382.197 4.136 0 40 GIAB O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccccc1 794491 YVTYRUHNYFACJW-UHFFFAOYSA-N 389.842 4.356 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C(C)(C)C)cc3)N2C1=O 1100543 YBKDVIWUKSEAPW-WBVHZDCISA-N 386.517 4.196 0 40 GIAB Cc1ccccc1-n1c(NN)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1255451 OBKRIHINXGWPHW-UHFFFAOYSA-N 386.499 4.252 0 40 GIAB CCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccco2)cc1 1377693 DKEHDHZBWVQWMT-RTBURBONSA-N 383.492 4.386 0 40 GIAB Cc1nc2sc3c(c2c2nc(-c4ccccc4C(=O)O)nn12)C[C@H](C)CC3 2200185 IFFQZUBISZELLW-SNVBAGLBSA-N 378.457 4.137 0 40 GIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cccc(C)c3)cc2oc1=O 2335822 GSFKUOACWCPTEK-UHFFFAOYSA-N 386.831 4.358 0 40 GIAB O=C(CCCc1nc2ccccc2s1)OCc1cc(=O)oc2cc(O)ccc12 2623714 YEOMSRAPZABWTP-UHFFFAOYSA-N 395.436 4.174 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(Cl)c(Cl)c2)cc1 3170482 GZAYAMVILCRNLN-UHFFFAOYSA-N 395.286 4.493 0 40 GIAB CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 4216119 OAQHSHVULIVKKG-UHFFFAOYSA-N 399.585 4.493 0 40 GIAB CCOC(=O)c1ccc2nc(NC(=O)c3nc4ccccc4s3)sc2c1 4275336 PBKUGLPARYHZSH-UHFFFAOYSA-N 383.454 4.335 0 40 GIAB CN(C)CCCN(C(=O)CSc1ccccc1)c1nc2ccccc2s1 4585252 JFOVOTQPUWEYQK-UHFFFAOYSA-N 385.558 4.373 0 40 GIAB O=C(N[C@H]1CCC[C@H]2[C@@H](NC(=O)c3ccccc3)CCC[C@H]12)c1ccccc1 5053190 DXAWPSINMCXEFR-LRSLUSHPSA-N 376.500 4.184 0 40 GIAB CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nnc1-c1ccncc1 5312370 SJORBOIQOPJAAM-UHFFFAOYSA-N 392.484 4.376 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 5598862 NGFCJQWTVDMLAQ-UHFFFAOYSA-N 380.185 4.269 0 40 GIAB CCCCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 5612447 XRHMNIBSIFVDKC-UHFFFAOYSA-N 393.531 4.143 0 40 GIAB CCCCCn1c(O)c(C(=O)N[C@@H](C)c2ccccc2)c(=O)c2ccccc21 5826136 FQVUNBUJXIYBJF-INIZCTEOSA-N 378.472 4.388 0 40 GIAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccc(Br)cc1 6249842 SIHNPXUNPKNJKQ-UHFFFAOYSA-N 388.309 4.490 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2O[C@@H](C)CC)C1=O 6650499 KUJSONCNJWFXTD-IQGJIOQQSA-N 391.489 4.244 0 40 GIAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)COc2ccc(Cl)cc21 6757354 BJKJGNSHTPODNF-SECBINFHSA-N 399.661 4.399 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(F)cccc3s2)cc1 7250735 CONPDOGOVOGCHU-UHFFFAOYSA-N 385.416 4.429 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1cccs1 7523875 PKVUGVBCWUCJAN-UHFFFAOYSA-N 383.469 4.354 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 7882503 BABLXGIDSMAYOR-OAHLLOKOSA-N 394.858 4.493 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1 7929021 QDKBGZSXTFVHHE-MRXNPFEDSA-N 381.472 4.341 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(-c2ccccc2)cc1 8230767 KTYRGRIMJQPTCL-UHFFFAOYSA-N 379.489 4.186 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc3oc(C)nc3c2)no1 8369406 SNDVOBIIFBUSJV-UHFFFAOYSA-N 380.429 4.372 0 40 GIAB COc1cc(/C=C/C(=O)N(Cc2ccccc2F)C2CC2)cc(OC)c1OC 9389965 APSZWSHRAGGFJC-DHZHZOJOSA-N 385.435 4.056 0 40 GIAB c1csc(Cc2nnc(SC[C@H]3COc4ccccc4O3)n2C2CC2)c1 9951564 ZCWPZXCHVNENIB-CQSZACIVSA-N 385.514 4.197 0 40 GIAB O=C(NCCc1ccc(Br)s1)NCCc1c[nH]c2ccccc12 10360445 AKLFFNKHUKIARQ-UHFFFAOYSA-N 392.322 4.076 0 40 GIAB O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)Nc1nccs1 11865770 NAVJBWYRWKFWMC-UHFFFAOYSA-N 385.392 4.346 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc(OC(C)C)cc1 11913723 OLKFMZBINDZGCQ-GOSISDBHSA-N 399.422 4.459 0 40 GIAB c1cncc(CNc2ncc(-c3ccc4c(c3)OCO4)c(-c3nccs3)n2)c1 12089522 YYKQTCVHYPZAON-UHFFFAOYSA-N 389.440 4.003 0 40 GIAB COc1cc(CCC(=O)N2CCc3onc(-c4ccccc4F)c3C2)ccc1C 12290792 VXDMWWIHJVILFO-UHFFFAOYSA-N 394.446 4.315 0 40 GIAB CCOc1nn(CC)cc1-c1nnc(SCc2ccc(Cl)cc2)n1C 12422700 CANKRMYQVOIVHW-UHFFFAOYSA-N 377.901 4.043 0 40 GIAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccc(OCC(F)(F)F)cc1 12905887 ONXKSWDDWBLUGL-UHFFFAOYSA-N 397.378 4.311 0 40 GIAB COC(=O)c1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)s1 12923562 ZQWWHJLQKXBQEU-INIZCTEOSA-N 375.446 4.255 0 40 GIAB Cc1ccc(-c2nn(CN3CCC(C(=O)c4ccccc4)CC3)c(=S)[nH]2)cc1 12924468 CTIUAVVFDCPJCB-UHFFFAOYSA-N 392.528 4.469 0 40 GIAB NC(=O)c1cc2cc(F)ccc2nc1[C@@H]1CCCN(C(=O)CC2CCCCC2)C1 13266623 CMTGLISNYRISHV-MRXNPFEDSA-N 397.494 4.149 0 40 GIAB CC(C)Cc1cc(-c2nnc3sc(COc4ccccc4Cl)nn23)n[nH]1 13690959 WRDADHKFTVPXOC-UHFFFAOYSA-N 388.884 4.007 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)NCc3ccc4c(c3)OCO4)s2)ccn1 13692267 GHMFFXOGGSSJKT-UHFFFAOYSA-N 395.484 4.125 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)c1 13694993 NPHCTUVMAPUQBL-UHFFFAOYSA-N 392.480 4.277 0 40 GIAB COc1ccc(-c2nc(CNC(=O)COc3cccc(C)c3C)cs2)cc1 15832738 QZPYSLNTZLBSBU-UHFFFAOYSA-N 382.485 4.131 0 40 GIAB O=C(OCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 16102463 XYGSUTAXUWOSEV-UYRXBGFRSA-N 381.815 4.447 0 40 GIAB CC(C)C(=O)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19085157 WQTWUASREKQTFJ-GOSISDBHSA-N 387.487 4.254 0 40 GIAB COc1ccc(CCC2CCN(Cc3cnc(C(C)C)nc3)CC2)cc1OC 19454004 SPYDLXJPFXDVSX-UHFFFAOYSA-N 383.536 4.462 0 40 GIAB Cc1cc(C)n(-c2cc(C(=O)N3CCCC[C@@H]3CCN3CCCC3)ccc2F)n1 19574631 FUFAYFLJMDUCPI-HXUWFJFHSA-N 398.526 4.109 0 40 GIAB CC(C)(CN1CCCCC1)CN1C[C@@H](c2ccccc2)[C@@H]2NC(=O)CCCC[C@H]21 19712647 AYILMSQHKQEMKP-ZDXQCDESSA-N 397.607 4.025 0 40 GIAB COc1cc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc(OC)c1OC 20143277 SUCCXSDTCXBYDC-UHFFFAOYSA-N 397.427 4.025 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)CNC(=O)Cc3ccccc3)ccc21 21894606 NFBGEMKXNFYGHX-UHFFFAOYSA-N 385.467 4.112 0 40 GIAB Cc1nc2cc(NC(=O)c3nccnc3-c3nc4ccccc4s3)ccc2[nH]1 24772664 GSYUDDQQLLSWDS-UHFFFAOYSA-N 386.440 4.190 0 40 GIAB COc1cccc([C@@H](CNC(=O)c2ccc(Cl)cc2F)N2CCCC2)c1 27343132 VZMYTLQLRSGAOX-LJQANCHMSA-N 376.859 4.055 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(CC)cc2)cc1OC 32114855 MFRURIHMJINNFN-UHFFFAOYSA-N 384.476 4.404 0 40 GIAB Cc1nc(SCc2noc(-c3cccs3)n2)n(C[C@H]2CCCO2)c1C 32837663 LIBKBEJELGPYNV-CYBMUJFWSA-N 376.507 4.083 0 40 GIAB O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(Cl)cc1 33750178 HDPQMYIMHNHUKA-PXNMLYILSA-N 388.832 4.175 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)c2ccccc12 35592616 SUJWNVOECFXFOT-UHFFFAOYSA-N 377.849 4.398 0 40 GIAB Cc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)c1 35598146 VLQQZFOICGHKGK-UHFFFAOYSA-N 385.431 4.358 0 40 GIAB CC(C)OC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C 36713144 HIAOWFSNSZUBMA-UHFFFAOYSA-N 381.432 4.016 0 40 GIAB CCOC(=O)c1c(N)c(-c2nc(-c3ccc(OC)cc3)cs2)c2ccccn12 39395728 YJMJAHIARZBOJQ-UHFFFAOYSA-N 393.468 4.497 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cc2ccc(-n3cccc3)cc2)c1 40079794 HDXGKBIXMSACIJ-JOCHJYFZSA-N 390.483 4.401 0 40 GIAB O=C(Nc1ccc2oc(C3CC3)nc2c1)C1CCN(C(=O)c2cccs2)CC1 40081596 OKOIKDUVUWRGIQ-UHFFFAOYSA-N 395.484 4.258 0 40 GIAB C[C@@H]1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)[C@H]2CCCC[C@@H]21 40090679 ZKRPTQAGRXGJBT-CPUCHLNUSA-N 392.425 4.327 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c1 40140149 XSCDYGXHACGSEJ-UHFFFAOYSA-N 388.471 4.352 0 40 GIAB CC(C)(C)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2O)c1 41105650 DWNVTWDKHRHDRK-UHFFFAOYSA-N 384.295 4.253 0 40 GIAB Cc1ccc(C)c(Oc2ccc(CNC(=O)[C@@H](c3ccccc3)N(C)C)cn2)c1 48311864 AEERAFHPGKVKQN-HSZRJFAPSA-N 389.499 4.410 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)cc1O 49546914 LSIXKHUUYSVGQA-AWEZNQCLSA-N 383.835 4.423 0 40 GIAB Cc1c(C(=O)Nc2ccc(OC(F)F)c(F)c2)nnn1-c1cccc(Cl)c1 55545884 UBMVIXXBRAERQJ-UHFFFAOYSA-N 396.756 4.222 0 40 GIAB O=C(c1ccccc1)c1cccc(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)c1 60351745 NTDVEEDRPOJIER-UHFFFAOYSA-N 384.391 4.118 0 40 GIAB COc1ccc(-c2cnc(CCC(=O)N[C@H](C)CCc3ccccc3)o2)cc1 63888794 XKUDVIXEMSIIOK-QGZVFWFLSA-N 378.472 4.420 0 40 GIAB O=C(OCc1nn(-c2ccccc2)c2c1CCC2)c1cc(F)c(F)c(F)c1F 63972328 MRUGNIIIUAODFU-UHFFFAOYSA-N 390.336 4.274 0 40 GIAB C[C@H](NC(=O)[C@H](C)n1c(S)nnc1-c1cccs1)c1ccc(F)c(F)c1 65490291 FDUNPQUWCINGRO-UWVGGRQHSA-N 394.472 4.012 0 40 GIAB Cc1ccc(F)cc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccccn1 67293365 MRJCCICRUWMAEY-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB CCc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)C3CCCCC3)sc2c1 71851809 XEIVYBPFQZYADG-KRWDZBQOSA-N 385.533 4.369 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](c3ncncc3-c3ccncc3)C2)c(C2CC2)o1 72334706 SXEFCNWBXGGMFS-SFHVURJKSA-N 388.471 4.337 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 72349463 GTWJQMJJXQBGDO-KRWDZBQOSA-N 375.447 4.231 0 40 GIAB CCOc1cc(C=O)ccc1OCc1nc(-c2ccccc2OC(F)F)no1 89263034 MMJXDEYPNNHJEF-UHFFFAOYSA-N 390.342 4.128 0 40 GIAB Cc1nc(COc2ccc(CN(C)C(C)(C)c3ccc4c(c3)OCO4)cc2)no1 92674739 CYHMJBSSNSLWIC-UHFFFAOYSA-N 395.459 4.053 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3cnc(N(C)C)nc3)cn2CC2CC2)cc1C 96037641 XVAWYIOMSZQKAM-UHFFFAOYSA-N 389.503 4.290 0 40 GIAB COc1ccccc1OCc1nn2c(-c3oc4ccccc4c3C)nnc2s1 96194341 LZJHTRWTVYZIBM-UHFFFAOYSA-N 392.440 4.495 0 40 GIAB Cc1ccc(C2=C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 101100872 SMWKAGPKKPVGEN-QGZVFWFLSA-N 382.265 4.108 0 40 GIAB Cc1ccn(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)/c(=N/C2CCCCC2)c1 102197346 HAIKEEDWWDZEOH-DXPKEERLSA-N 395.528 4.151 0 40 GIAB C[C@@H]1CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C2=C(O)C1 102602481 DOOBKNCXYQNIFX-UOWDBTKRSA-N 384.308 4.493 0 40 GIAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 102674214 BMCBONUGOOPPHO-XOBRGWDASA-N 376.416 4.253 0 40 GIAB O=C(c1csc(-c2ccoc2)n1)N1CCc2cc(Br)ccc21 108163186 DLCAJTMUBIWGEM-UHFFFAOYSA-N 375.247 4.369 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219328893 FDRBLPMSHUEOHC-MRXNPFEDSA-N 389.814 4.003 0 40 GIAB CCc1cccc(CC)c1NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1 222395795 UWICIDOYSLFFLM-UHFFFAOYSA-N 388.533 4.240 0 40 GIAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3)s2)cc1 222613322 XWVGIGMDNHAGNL-AWEZNQCLSA-N 383.473 4.237 0 40 GIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(Cl)cc1 222970224 AXFLSTKDZIHJRF-LLVKDONJSA-N 380.669 4.459 0 40 GIAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 223653577 LNPCGNFFRSPRRI-UHFFFAOYSA-N 391.489 4.105 0 40 GIAB CC[C@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 224338150 USCMICCFPWIKJN-AWEZNQCLSA-N 394.924 4.002 0 40 GIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1C 224396134 DLBYVZXKAHWPOX-WOJBJXKFSA-N 380.492 4.353 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224775778 PELYZRWIXUIFKC-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB O=C(COc1cccc2c1CCCC2)NCc1ccccc1CN1CCCCC1 224850887 XZQUSGAHAJOHNP-UHFFFAOYSA-N 392.543 4.247 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225043719 PLEDZMNNKFLCDK-UXHICEINSA-N 380.532 4.178 0 40 GIAB COc1cccnc1NC(=S)NCCSCc1c(F)cccc1Cl 225370160 SIZQFPWPAMQHHO-UHFFFAOYSA-N 385.917 4.103 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225712640 OSUQXSWMSQCDQF-JOCHJYFZSA-N 396.531 4.178 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1Cl 225783800 JCORDPDOGGLRHM-ZDUSSCGKSA-N 392.908 4.271 0 40 GIAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(C)c(Cl)c3)n2)cc1 225823732 FMDQOWYHJOQKOT-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)CCCC2 225840334 BDJYWLYKZSGNPG-UHFFFAOYSA-N 385.407 4.394 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257264518 LUTVHLXBJTZVHY-KRWDZBQOSA-N 394.446 4.433 0 40 GIAB CC(=O)Nc1cccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1 408618317 GIUVPADUOMLCFM-UHFFFAOYSA-N 397.434 4.386 0 40 GIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C)cc2)cc1 408964589 WIDAQLDJKIYCJS-UHFFFAOYSA-N 376.456 4.427 0 40 GIAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc2c1OCO2 409128596 SHMCZBUGMYTKLO-CXUHLZMHSA-N 375.446 4.041 0 40 GIAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl 409231570 JXMXQCZQRDVRMN-CXUHLZMHSA-N 391.254 4.403 0 40 GIAB O=C(N[C@@H](c1ccsc1)c1cccs1)c1cncc(Br)c1 575414901 PKYKGQTUYDWLTH-AWEZNQCLSA-N 379.304 4.487 0 40 GIAB CC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(Br)cc2C)cc1 604858901 TUNXLBOEDPLKDY-UHFFFAOYSA-N 382.279 4.069 0 40 GIAB c1ccc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)nc1 1501040156 BQOVGHMLSVNSPH-UHFFFAOYSA-N 383.546 4.450 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1 679724 JRYQCUSKHCYZEX-UHFFFAOYSA-N 393.472 4.121 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1 856405 FLHBZZYHVLPAAS-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc2c3ccccc3n(C)c2n1 917193 YJWKBNWRXIUBLY-UHFFFAOYSA-N 391.500 4.118 0 40 GIAB O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1 1002466 XOFVTUWBFIVNRM-UHFFFAOYSA-N 399.705 4.374 0 40 GIAB CCCCCNC(=O)c1c(N)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2310926 CFEPYISMLCXOQE-UHFFFAOYSA-N 387.487 4.384 0 40 GIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2447152 HBLPAPJHKAFNGQ-UHFFFAOYSA-N 396.516 4.225 0 40 GIAB CCc1cc2c(SCC(=O)NCc3ccccc3Cl)ncnc2s1 2623097 NFGSETKROZFMIO-UHFFFAOYSA-N 377.922 4.316 0 40 GIAB Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1cccs1 2648017 XCUQYMKHTWALGX-UHFFFAOYSA-N 394.418 4.278 0 40 GIAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(Cl)cc2)cc1 3258116 UDVQENLXORFJHN-AEFFLSMTSA-N 384.892 4.190 0 40 GIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc(C(F)(F)F)c1 3320548 ZNGJWYPFGANXME-UHFFFAOYSA-N 379.378 4.299 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1 3493884 UETHNQGXHQDIKG-UHFFFAOYSA-N 381.501 4.092 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 4385085 IGZVEEATQQLWTM-LBPRGKRZSA-N 393.270 4.302 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2Cl)CC1 4412719 WXYBIBQXRLVBSE-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB C[C@@H](NC(=O)COC(=O)c1ccc2ncsc2c1)C12CC3CC(CC(C3)C1)C2 4546319 FVNDDFPFSNQXOQ-ZHHULCEESA-N 398.528 4.174 0 40 GIAB CCCn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21 4626531 NXTKZAHVELLBNJ-UHFFFAOYSA-N 381.823 4.402 0 40 GIAB Cc1cccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1 4857531 HLXMVOITDQHXRW-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1cccc(F)c1 4936946 SUHVMZNUOFRJJL-UHFFFAOYSA-N 387.410 4.429 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 5092820 XHLBOAOLNLRFDC-VABKMULXSA-N 398.462 4.355 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)cc1 5156705 YRYSKVVJHWAFAE-FQEVSTJZSA-N 387.391 4.140 0 40 GIAB COc1ccc(C2=N/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)O2)cc1 5359594 HGCRMDILPJJEMD-PDGQHHTCSA-N 390.351 4.208 0 40 GIAB CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)cc1OCC 5427356 UZPATRKGNIXMOE-HNNXBMFYSA-N 399.487 4.261 0 40 GIAB CC(C)(C)c1ccc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 5535973 NOMDMLAOAHPYTF-UHFFFAOYSA-N 380.893 4.398 0 40 GIAB CCCN(CCC)S(=O)(=O)c1cccc(-c2cn3cc(Cl)ccc3n2)c1 6147641 LUNCWEAFNILMDI-UHFFFAOYSA-N 391.924 4.465 0 40 GIAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cccnc1Cl 6611966 HPHIVLBLVDJORY-UHFFFAOYSA-N 394.814 4.155 0 40 GIAB COc1cc(C(=O)N(Cc2ccco2)Cc2ccccc2F)cc(OC)c1OC 6747639 UCPZEGNXITZXOW-UHFFFAOYSA-N 399.418 4.287 0 40 GIAB CCOc1cc(C(=O)O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 6959415 PPXQMELHPXHXCG-UHFFFAOYSA-N 398.242 4.416 0 40 GIAB CCN(C(=O)[C@H](C)OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1 7162411 KZIPKUVETLYXOM-HNNXBMFYSA-N 380.469 4.409 0 40 GIAB O=C(c1ccc(-n2cccn2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8071899 BRPGKDGLLQTHFR-HXUWFJFHSA-N 389.455 4.011 0 40 GIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(NC2CC2)s1 8073908 PFIVIBFZNXERML-UHFFFAOYSA-N 376.551 4.032 0 40 GIAB COc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(C)cc2)cc1 8476308 WOHNJEMKGPISSM-UHFFFAOYSA-N 390.487 4.314 0 40 GIAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5ccccc5c4)ccc1c23 8715482 KJPXEYSNNJUTIB-UHFFFAOYSA-N 388.448 4.384 0 40 GIAB O=C(CSCc1csc(NC(=O)C2CCCC2)n1)Nc1ccc(F)cc1 9590420 LSBFLKFIIXILHX-UHFFFAOYSA-N 393.509 4.283 0 40 GIAB CC1CCN([C@H](CNC(=O)Nc2nc3ccccc3[nH]2)c2cccs2)CC1 9915564 STIACQTXMVHVFA-QGZVFWFLSA-N 383.521 4.219 0 40 GIAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)c1 9926017 PFNGQJQICCYTLD-HSZRJFAPSA-N 391.492 4.372 0 40 GIAB O=C(COCc1nc2ccccc2s1)NCCOc1ccc2ccccc2c1 10996653 HQOFRCRDUWRMCZ-UHFFFAOYSA-N 392.480 4.161 0 40 GIAB CCOc1cc2c(cc1NC(=O)CN(Cc1ccccc1F)C1CC1)O[C@H](C)C2 11468242 JSBCCYBLHAICFE-OAHLLOKOSA-N 398.478 4.151 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2Cl)cc1 12062625 AYILCKBOIMRCBI-UHFFFAOYSA-N 387.823 4.196 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2nc(-c3cccnc3)no2)c2cccc(Cl)c2n1 12202409 SKEVHZCUJYUEQC-GFCCVEGCSA-N 393.834 4.133 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccc(-n2ccnc2)nc1 12506090 HTCHOLXWFXKGAJ-UHFFFAOYSA-N 376.504 4.154 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 12787176 XZYPYDSOTZTUHC-UBIUBJKMSA-N 397.471 4.098 0 40 GIAB C[C@H](NC(=O)N(C)CC(=O)Nc1cccc2ccccc12)c1ccc(F)cc1F 12802663 VESBPSPLJQPIAX-AWEZNQCLSA-N 397.425 4.459 0 40 GIAB COc1cccc2cc(C(=O)NCc3nc(-c4ccc(Cl)cc4)no3)oc12 13693034 BVMHQZBWJRZBDH-UHFFFAOYSA-N 383.791 4.075 0 40 GIAB biogenic COc1cc(CN(Cc2cccnc2)C2CC(C)(C)NC(C)(C)C2)ccc1O 13992645 YNCXQTGXXGSMIM-UHFFFAOYSA-N 383.536 4.107 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CC(=O)N(CCc2ccccc2)C1 14427030 QEWYWDGQKSOONI-AWEZNQCLSA-N 377.271 4.023 0 40 GIAB Cc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)cc1 16695272 JDMLSEFXCVJYPS-SFHVURJKSA-N 377.488 4.325 0 40 GIAB Cc1ccccc1-c1cccc(C[C@@H]2CN(C(=O)c3ccccc3)CCNC2=O)c1 19237472 XZUBSYZLEZGDLF-HSZRJFAPSA-N 398.506 4.093 0 40 GIAB COc1ccccc1OCc1cc([C@@H]2CCN(C(=O)CCC3CCCC3)C2)n[nH]1 19704579 VGDAPTUZDHCNES-GOSISDBHSA-N 397.519 4.284 0 40 GIAB COc1ccccc1-c1nnc(CSc2nc(-c3cccc(C)c3)n[nH]2)o1 19927581 YQDDSBXGAQOXMU-UHFFFAOYSA-N 379.445 4.131 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)COc1ccc(OC)cc1 20050487 VVVLJGAOHNMIAM-AUUYWEPGSA-N 377.868 4.090 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)ncn2CCc1ccccc1)c1cccs1 20428795 XKXRTLICXMHBDQ-UHFFFAOYSA-N 383.498 4.141 0 40 GIAB Cc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 20456422 VKNVREQFPWKTGA-KRWDZBQOSA-N 394.496 4.287 0 40 GIAB COc1ccc(CCNC(=O)CNc2ccccc2Oc2ccccc2)cc1 21890413 JRKDZXIHBLPBQT-UHFFFAOYSA-N 376.456 4.258 0 40 GIAB CN(C)CCN[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 22039583 ZMCCXUOTSABWOS-QGZVFWFLSA-N 399.844 4.190 0 40 GIAB Cc1cc(C)c(N(CC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c(C)c1 22379934 PKORVOVQGAKSRD-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB O[C@@H](CCCN1CCN2CCc3[nH]c4ccccc4c3[C@H]2C1)c1ccc(F)cc1 22858945 GGLXFWQANMJCNR-PKTZIBPZSA-N 393.506 4.036 0 40 GIAB CC(C)[C@@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2 23054336 UBQRFMPKWYXAJT-QVKFZJNVSA-N 387.451 4.268 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 23141587 VDKIIMRQISWGCL-UHFFFAOYSA-N 378.472 4.371 0 40 GIAB CN(Cc1ccc(Br)s1)C(=O)c1cccc(NC(=O)C2CC2)c1 23637656 PFQVAZDTFORLLK-UHFFFAOYSA-N 393.306 4.131 0 40 GIAB CCNc1nc(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)nc2ccccc12 24504268 CLVPBSNVFCUTMC-QAPCUYQASA-N 384.549 4.335 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)C[C@H]1COc2ccccc2O1 24662139 DESKGCRIZJBHSI-INIZCTEOSA-N 382.847 4.109 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(C(F)(F)F)nc1 25902930 QXHSRMUOHSJNLW-UHFFFAOYSA-N 393.346 4.205 0 40 GIAB Clc1cccc(-c2nn(-c3ccccc3)cc2CNCCn2ccnc2)c1 26309192 AGQJJOZWNJXBDQ-UHFFFAOYSA-N 377.879 4.179 0 40 GIAB CCCCN(CC)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 27272998 IWPWXSUHDZITBX-UHFFFAOYSA-N 384.520 4.031 0 40 GIAB CN(C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O)c1ccccc1 28294379 NVROJORCSUSXTC-HDJSHQJTSA-N 383.447 4.257 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1 29475919 SGXFWGOTPHKTNO-XZOQPEGZSA-N 390.483 4.323 0 40 GIAB Cc1nc(COc2cccc(C(=O)Nc3ccccc3CN(C)C)c2)cs1 31232152 FDFBYBLZOXEPIY-UHFFFAOYSA-N 381.501 4.344 0 40 GIAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc2ccccc2oc1=O 33028463 BGYTWYBHNCQTGB-LJQANCHMSA-N 396.874 4.013 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)c(OC)c1OC 36358409 BQQHWFQOZKGHIN-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB CC(C)n1nccc1-c1nnc(NC(=O)CCCSc2ccc(F)cc2)o1 36701467 HSZKUTQPFTUBCB-UHFFFAOYSA-N 389.456 4.164 0 40 GIAB COc1cc(CCC(=O)N(C)[C@@H](c2ccccc2)c2ccccn2)cc(OC)c1 40134798 OSLRWIYEKBSKGV-DEOSSOPVSA-N 390.483 4.279 0 40 GIAB Cc1ccc2c(NC(=O)c3ccccc3I)cccc2n1 44442998 NNKLYHXXROBTHG-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB CCOc1cccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 44919796 MSEOSIBRMKDENR-UHFFFAOYSA-N 386.923 4.267 0 40 GIAB Cc1noc(-c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)n1 46012418 SVOQKRYZEZNACK-UHFFFAOYSA-N 377.322 4.081 0 40 GIAB Cc1cc(C)n(-c2cc(SCC(=O)Nc3cccc(C(C)C)c3)ncn2)n1 49404072 MFAYMOHQVXSPDR-UHFFFAOYSA-N 381.505 4.133 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(OCC)c(OCC)c1 59289214 PMBYZXDITZROPQ-UHFFFAOYSA-N 384.476 4.266 0 40 GIAB O=C(NCc1cc2ccccc2o1)Nc1cc(Cl)ccc1N1CCOCC1 71806540 DIIXMRWVNZXJTG-UHFFFAOYSA-N 385.851 4.245 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CCCNC(=O)c1ccccc1 71844220 PZHHYRCEPIUUIP-FGZHOGPDSA-N 378.516 4.381 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCCC[C@@H]2c2nc3cc(C)c(C)cc3[nH]2)n1 72346804 BYJZNWUFCSKINI-HXUWFJFHSA-N 379.508 4.137 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCCN2C(=O)c2coc(C)n2)n1 72384493 CMXFKSJJIFHKTP-KRWDZBQOSA-N 396.422 4.380 0 40 GIAB O=C(/C=C/c1ccccc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77191010 MVHICGFTGWOWOI-MDZDMXLPSA-N 399.372 4.395 0 40 GIAB COc1ccc2[nH]c(=O)c(/C=C3/SC(=O)N=C3Nc3ccccc3)cc2c1 80332490 YMMNDSGJXBLLIT-GZTJUZNOSA-N 377.425 4.255 0 40 GIAB COc1ccc(-n2cnc3c2[C@H](c2ccc(O)c(OC)c2)SCC(O)=N3)cc1 95477621 TUHUGAGILFIVKX-IBGZPJMESA-N 397.456 4.019 0 40 GIAB O=C(Nc1cccc(Br)n1)N1CC[C@@H](CSc2ccccc2)C1 95943832 MNHQBPZQIFVOBV-CYBMUJFWSA-N 392.322 4.490 0 40 GIAB COc1ccccc1-c1nnc(SC[C@H]2CC(c3ccc(F)cc3)=NO2)o1 96006596 XEDADVABTLKEQP-CQSZACIVSA-N 385.420 4.170 0 40 GIAB CC(=O)N1CCC2(CCCN(C(=O)c3ccccc3-c3ccccc3)C2)CC1 96156887 BAIGLNIGDVWCBM-UHFFFAOYSA-N 376.500 4.218 0 40 GIAB Oc1cc(C(F)(F)F)nn1-c1nc(-c2ccc(Br)cc2)cs1 100647302 PJRLECRQEIWJHH-UHFFFAOYSA-N 390.184 4.483 0 40 GIAB COc1ccc(F)c(NC(=O)c2nc(C)n(-c3c(Cl)cccc3Cl)n2)c1 154458931 KFZIJLMWCGJOJK-UHFFFAOYSA-N 395.221 4.283 0 40 GIAB O=C(NCCn1ccn2nc(-c3ccco3)cc12)c1cc(Cl)ccc1Cl 206750168 USPUYQJKLOCFPU-UHFFFAOYSA-N 389.242 4.133 0 40 GIAB O=C(NC[C@@H]1CCCN(c2nccs2)C1)c1cc2cc(F)ccc2s1 206833242 KXQDGVZOXGTZSZ-LBPRGKRZSA-N 375.494 4.143 0 40 GIAB Cc1cc(OCC(=O)NCCSc2ccccc2)cc(C)c1Br 218833281 MEMYCMJAJDLTNC-UHFFFAOYSA-N 394.334 4.353 0 40 GIAB Cc1ccccc1[C@H]1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1 219282824 CJRDDWFJSOBNSH-OAQYLSRUSA-N 379.481 4.422 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1C 222625413 BRZNPFMPZOTBRS-NZQKXSOJSA-N 394.559 4.302 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224696239 PGSBOAGXIVISCD-GOSISDBHSA-N 396.506 4.153 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCc2ccccc2Cl)c1C 225540766 HVQYTBCRUSEUGF-UHFFFAOYSA-N 376.909 4.354 0 40 GIAB COc1ccc(NC(=S)NCCCSCc2ccccc2Cl)cn1 225608409 FJLUABKOYNDJMX-UHFFFAOYSA-N 381.954 4.354 0 40 GIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc21 225687061 HIUGCJVJXVMZCF-UHFFFAOYSA-N 384.482 4.037 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225731239 LEMXUDAGRZHVAG-MRXNPFEDSA-N 396.434 4.014 0 40 GIAB COc1cc(Oc2ccccc2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1 225957392 VGADXPYTIGDXPX-AWEZNQCLSA-N 380.473 4.325 0 40 GIAB Cc1nn(CCNC(=O)CCSc2ccccc2)c(C)c1-c1ccccc1 238884255 PTTPZHKRDVOWML-UHFFFAOYSA-N 379.529 4.466 0 40 GIAB CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2C(=O)CCCC[C@@H]2N1Cc1ccccc1 248318832 PCLDENUBNWZUOM-RBVMOCNTSA-N 391.511 4.346 0 40 GIAB Cc1ccccc1-c1noc([C@@H]2CCN(Cc3cc4c(cc3Cl)OCO4)C2)n1 257238838 HMSPNMZWHJNTHN-CQSZACIVSA-N 397.862 4.417 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3cccc(Cc4cccc(Cl)c4)n3)C2)cn1 257333973 YDYQTYISYLKCNU-JOCHJYFZSA-N 396.922 4.116 0 40 GIAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCCN(C(=O)c3c[nH]nc3C)C2)n1 257334887 YHUJOOZSELWNFW-INIZCTEOSA-N 393.466 4.324 0 40 GIAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCc2ccccc2)cc1 408680039 XZAWVISOYQYGOL-UHFFFAOYSA-N 382.463 4.456 0 40 GIAB CCOc1cc(C)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1C(C)C 409070326 NYQDUYVTBHWQJU-VZWMTCDZSA-N 391.489 4.115 0 40 GIAB CCc1s/c(=N\C(=O)c2ccccc2OC)n(C)c1-c1ccc(OC)cc1 409205319 PODQJUCXOURHDB-DQRAZIAOSA-N 382.485 4.074 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCC[C@@]2(CCS(=O)(=O)C2)C1 581411983 COQQPTOBSSFISH-JOCHJYFZSA-N 398.528 4.095 0 40 GIAB Cc1ncsc1-c1ccc(CNC(=O)c2cc(O)nc3ccccc23)cc1 1614625612 WTMVINBHUSRRAG-UHFFFAOYSA-N 375.453 4.302 0 40 GIAB Cc1cc(C)n(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)n1 1615159534 VYEMJXSOHFLKDI-SFTDATJTSA-N 398.526 4.078 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCC[C@@H](C)C4)o3)cc2c1C 1223291 KMHIPRQCAZUXAA-GFCCVEGCSA-N 384.505 4.185 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)cc1 2792196 YTKITEKZQBHXOH-UHFFFAOYSA-N 395.406 4.059 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H]1CCCCC1=O 3452829 NGAITQINALJKGN-DVQDXYAYSA-N 376.815 4.041 0 40 GIAB Cc1cc(OCCCC(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1Cl 4341483 XYRPSYMTMVPWHJ-OAHLLOKOSA-N 375.852 4.378 0 40 GIAB CCCCc1ccc2c(N)c(C(=O)Nc3nnc(SCC)s3)sc2n1 4619218 HRIFQSUSCQVWIL-UHFFFAOYSA-N 393.563 4.437 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 4723962 CHZVLMRFOYNWKP-ZHRRBRCNSA-N 382.529 4.379 0 40 GIAB CCOc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1 4738631 PSIDRCKUCYIPND-FUHWJXTLSA-N 388.876 4.322 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(NCCCN(C)C)c23)CO1 5163306 UJEOVMDTJZVBQA-GOSISDBHSA-N 380.583 4.018 0 40 GIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCCCCC1 5443381 MOICVTILJZXDTD-UHFFFAOYSA-N 378.472 4.055 0 40 GIAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1I 5612550 JTUHFAZROIEYCA-UHFFFAOYSA-N 395.284 4.237 0 40 GIAB COc1cc(OC)cc(C(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)c1 5743517 MEVHJNGZZOEWSZ-UHFFFAOYSA-N 385.485 4.084 0 40 GIAB CC(C)COC(=O)NCCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 6616143 GANAIJAXSWQLEP-UHFFFAOYSA-N 389.492 4.233 0 40 GIAB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O 6629520 DYQZTFZYHCPHKO-LDADJPATSA-N 398.484 4.327 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CNCc2cccc(Cl)c2)cc1 6936216 WLYLYKAISWXRNZ-NRFANRHFSA-N 395.886 4.101 0 40 GIAB O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCCO2 7057201 JLCQXMPDFZHPBK-UHFFFAOYSA-N 381.453 4.316 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCc3ccccc3CN(C)C)ccc2c1 7064586 BKPXABJLLHORIT-KRWDZBQOSA-N 376.500 4.330 0 40 GIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OC 7112703 NVTVRLIYALADOB-NRFANRHFSA-N 378.428 4.454 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1cc(C)ccc1C 7207460 NRRWVKPDFQDMQX-OAHLLOKOSA-N 382.489 4.012 0 40 GIAB C[C@@H]1C[C@H](OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C(=O)O1 7394105 HSAJXEHMNJSTSE-WBMJQRKESA-N 399.493 4.449 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 7881631 QVHHPVKKUPYRMZ-NVXWUHKLSA-N 399.874 4.124 0 40 GIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(F)c(F)c1 8202087 UCVXFNVXGOXLOE-UHFFFAOYSA-N 387.455 4.393 0 40 GIAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)c(C)c1 8476434 NSCQOUWZMJUCKC-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccnn3C3CCCC3)n2)cc1 10109576 SKZRVOSBFAYSPP-UHFFFAOYSA-N 396.520 4.077 0 40 GIAB O=C(c1cccc2ncccc12)N1CCC[C@H](c2ncncc2-c2ccncc2)C1 12117187 JDPVJHBRJJFWJR-SFHVURJKSA-N 395.466 4.107 0 40 GIAB CSc1ccc(N2C[C@@H](C(=O)N[C@@H](c3ccccc3)C3CC3)CC2=O)cc1 13004496 UVFYBNXJQOYQSM-UWJYYQICSA-N 380.513 4.029 0 40 GIAB CC1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1 13010086 YXXAFKCYXRVINA-UHFFFAOYSA-N 388.577 4.347 0 40 GIAB COc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc(Br)c1O 13138405 JOVAOMXSPAGTCN-NYYWCZLTSA-N 380.625 4.309 0 40 GIAB Cc1ccccc1-c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nn1 13661948 HIHFABZMKVBWIT-UHFFFAOYSA-N 392.890 4.068 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1Cl 15426003 VEKIJOGIHAKEEN-AWEZNQCLSA-N 387.867 4.231 0 40 GIAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1nc(-c2ccccc2)cs1 15576891 YZWDUOBGWLDQFT-UHFFFAOYSA-N 377.469 4.118 0 40 GIAB Cc1cc(Br)ccc1NC(=S)Nc1ccc2c(c1)OCCO2 17451558 GCTPSPCOZJPAKC-UHFFFAOYSA-N 379.279 4.338 0 40 GIAB COc1ccc(C2(CN3CCC(NC(=O)[C@@H]4C[C@H]4C)CC3)CCCCC2)cc1 19495849 WMHWRTFCOBDXBB-XMSQKQJNSA-N 384.564 4.134 0 40 GIAB CC1CCN(C(=O)c2cc([C@H]3CCCN(CCCc4ccccc4)C3)no2)CC1 19496733 UFZNIQLAMLXARI-NRFANRHFSA-N 395.547 4.359 0 40 GIAB CN1CCc2nc([C@H]3CCCCN3Cc3cccc(Cl)c3Cl)ncc2C1 19590343 TWDMIXIZQZHZPH-GOSISDBHSA-N 391.346 4.499 0 40 GIAB CCCn1ncc2ccc([C@H]3CCCN(C(=O)c4cccc5ncccc45)C3)nc21 19742222 VAFGEGYFIRDUFZ-SFHVURJKSA-N 399.498 4.409 0 40 GIAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccs4)sc3C)cc21 19796528 UMMDQRLDOPDMQO-UHFFFAOYSA-N 399.497 4.178 0 40 GIAB CCOc1cc(/C=C/C(=O)Nc2ccsc2C(=O)OC)cc(Cl)c1OC 21589292 UFEKKAPPPJEZKO-AATRIKPKSA-N 395.864 4.247 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N1CCCc2ccccc21 22082991 YJHCUYHOFKXGPH-AWEZNQCLSA-N 396.491 4.081 0 40 GIAB Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2c(=O)n1-c1ccccc1 22497253 MIYYSHDDBCVOCN-UHFFFAOYSA-N 387.414 4.014 0 40 GIAB CCOC(=O)c1cnc2c(-c3cccc(Cl)c3)c(C)nn2c1/C=C/N(C)C 22607522 WWCPSBQNCVVKHH-MDZDMXLPSA-N 384.867 4.067 0 40 GIAB COc1ccc(CN(C)C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 22639375 LKWOETFOHJKRKM-UHFFFAOYSA-N 380.469 4.281 0 40 GIAB CCOC(=O)c1ccoc1COC(=O)c1cccc(NC(=O)c2cccs2)c1 23069762 VNMYXBDJYQTAKS-UHFFFAOYSA-N 399.424 4.127 0 40 GIAB CCc1c(C(=O)Oc2ccc(NC(C)=O)cc2)cnn1-c1cccc(Cl)c1 24753091 LAXHVICULAFGEV-UHFFFAOYSA-N 383.835 4.266 0 40 GIAB COc1cc(Br)c(CC(=O)N[C@@H](C)CCCC(C)C)cc1OC 26361396 XFKHYOCIBYBXJI-ZDUSSCGKSA-N 386.330 4.340 0 40 GIAB Cc1ccc(C)c(OC[C@@H](O)COc2ccc(NC(=O)c3ccco3)cc2)c1C 27213530 RSRNBOJTJBAWFX-IBGZPJMESA-N 395.455 4.276 0 40 GIAB CCN1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 28287214 JGLAMUPDVGKNKS-UHFFFAOYSA-N 385.471 4.094 0 40 GIAB COc1ccc(CCC(=O)N2CCC[C@H]2c2ccncc2)cc1Br 30614812 HKCYLRAJVCKHSQ-KRWDZBQOSA-N 389.293 4.149 0 40 GIAB CN1CCC2(CC1)C[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ccccc1O2 32814633 QJOHLXXHDPTGEM-GOSISDBHSA-N 387.430 4.075 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)N[C@@H]3CCC[C@H](C(F)(F)F)C3)n2)cc1 32907742 RHYIAFLLEJZLHI-LSDHHAIUSA-N 381.398 4.215 0 40 GIAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)C4CCCCC4)c3)nc2c1 33268611 XWVAVUFPIUCNRJ-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB COc1cccc(CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c1 33287236 WLCWYPDAGCLVOZ-UHFFFAOYSA-N 393.512 4.041 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2noc(-c3ccc(F)cc3)n2)CC1 33325221 ONIMKAMJZALVKM-UHFFFAOYSA-N 395.434 4.180 0 40 GIAB C[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCO2)c1cccc(Br)c1 40068934 ACDDVCMVOJYHTM-VXGBXAGGSA-N 391.265 4.299 0 40 GIAB O=C(CCOc1cccc(F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1 40069723 YRKXWYKFFHPJFV-UHFFFAOYSA-N 390.886 4.029 0 40 GIAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 40073494 QUBMWZYSGYXINM-KRWDZBQOSA-N 395.261 4.054 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 44313795 BCQMOWVJBHCWPE-GOSISDBHSA-N 393.508 4.460 0 40 GIAB CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c[nH]c3cccc1c23 49171390 NIQNTRSPPORWBS-SFTDATJTSA-N 379.479 4.225 0 40 GIAB biogenic,in-vitro O=C(CN1CCC(c2nnc(C3CC3)o2)CC1)Nc1cccc(Cl)c1Cl 49377635 LZKZKUAWLMYSHZ-UHFFFAOYSA-N 395.290 4.072 0 40 GIAB COc1ccccc1[C@@H](C)NCC(=O)N(Cc1ccccc1)Cc1ccco1 49580901 RQPSEQRYQMTJOA-GOSISDBHSA-N 378.472 4.168 0 40 GIAB CCOC(=O)c1c(C)nc2n(CCOc3ccc(C)cc3)c3ccccc3n12 51325937 BAFNLOKVFFDRAE-UHFFFAOYSA-N 377.444 4.162 0 40 GIAB O=C(CN1CCCN(CC2CCCCC2)CC1)Nc1cc(Cl)ccc1F 54318427 HIHBGXCSDYZZMK-UHFFFAOYSA-N 381.923 4.006 0 40 GIAB O=C(Nc1ccc(F)cc1F)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1 58167455 OHGANAUIOPDYMB-UHFFFAOYSA-N 383.402 4.161 0 40 GIAB Cc1occc1-c1cc(NC(=O)CC(C)C)n(CCOC(=O)CC(C)C)n1 58421078 VZJDKCGOQWUWTP-UHFFFAOYSA-N 375.469 4.025 0 40 GIAB CCOc1cccc([C@@H](C)NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)c1 60185032 UXKLOCGENAFGTB-CRAIPNDOSA-N 376.497 4.052 0 40 GIAB COc1ccc(CCN(C)Cc2noc(-c3ccc(Cl)cc3)n2)cc1OC 65516187 AWJYDLLVIVYBNN-UHFFFAOYSA-N 387.867 4.082 0 40 GIAB CCN(CC)C(=O)C1(NC(=O)c2cc3ccccc3c(Cl)n2)CCCCC1 65805578 RMOJRVGHJGPBON-UHFFFAOYSA-N 387.911 4.189 0 40 GIAB COc1cccc(-c2cc3c(N4CCN(c5ccc(C)cc5)CC4)nccn3n2)c1 67284943 SRVOGOWMYKEDMD-UHFFFAOYSA-N 399.498 4.040 0 40 GIAB CC(=O)c1ccc(SCC(=O)Nc2ccnn2C2CCCCC2)c(F)c1 70685160 WJWIJIDLIKGCRY-UHFFFAOYSA-N 375.469 4.461 0 40 GIAB O=C(C1CC1)N1CCCCC[C@H]1C1CCN(c2ncnc3ccsc23)CC1 71890485 YRGWKIDSNNRKQF-SFHVURJKSA-N 384.549 4.089 0 40 GIAB O=C(COC(=O)c1cc(F)ccc1Cl)Nc1ccc(C(F)(F)F)cc1 72330174 ZNYRWFGKSOFSQJ-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CC(=O)Nc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4CCC4)C3)n2)c1 72349332 MFYHZLYBHWWTAI-IBGZPJMESA-N 377.488 4.213 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)Cc2coc3c(C)c(C)ccc23)c(C)c1 72427624 JZJZEBUTGACLOK-UHFFFAOYSA-N 378.472 4.354 0 40 GIAB O=C(O)c1cccc(Nc2ccnc3ccc(I)cc23)c1 78401460 PJWJUMMGIVCYGY-UHFFFAOYSA-N 390.180 4.281 0 40 GIAB O=C(CC[C@H]1CCCCO1)NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011866 OZSKBEHZLXGRJK-FGZHOGPDSA-N 392.499 4.312 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C13C[C@@H]4C[C@H](CC(Cl)(C4)C1)C3)CC2 101310281 XCBCTXCAAFBXLH-RNXMBNEDSA-N 389.923 4.166 0 40 GIAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102715448 QAVZKQOYKJVIKK-XPWALMASSA-N 398.462 4.355 0 40 GIAB O=C(NC[C@@H]1CCOc2ccccc21)N1CCC(c2nc3ccccc3o2)CC1 108932087 DRNIWRODSJHUSN-KRWDZBQOSA-N 391.471 4.283 0 40 GIAB Cc1cc(Cl)cc(Cl)c1OCC(=O)n1cc(C(N)=O)c2ccccc21 216868303 BNTBIUDTYHAVBH-UHFFFAOYSA-N 377.227 4.075 0 40 GIAB C[C@@H](NC(=O)CSCc1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2 222738862 SDYWCHNIAGKOQW-GFCCVEGCSA-N 395.883 4.361 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225667586 CKFMKXKPHDUFPX-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCCCC1 225709145 MXUUBFHYCXBPND-LJQANCHMSA-N 388.552 4.475 0 40 GIAB Cc1cc(OC(=O)Nc2ccccc2)n(CCOC(=O)Nc2ccccc2)n1 255187856 HERWIWOAECKBGJ-UHFFFAOYSA-N 380.404 4.051 0 40 GIAB O=C(c1cnccn1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257278184 OBERTFBGKOBLOC-SFHVURJKSA-N 382.851 4.076 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@@H]2CCCN2C(=O)/C=C/c2ccccc2)n1 257317003 VHXPKPKLPOCXBV-VIOKTNGOSA-N 388.471 4.434 0 40 GIAB CC(C)Cn1cnc2c1C1(CCN(C(=O)C3CC=CC3)CC1)Oc1ccccc1-2 306137103 QLNYKCCEWFJRKE-UHFFFAOYSA-N 391.515 4.382 0 40 GIAB Clc1ccc(CN2CC[C@@]3(C2)CN(Cc2cccnc2)c2cccnc23)cc1 306140756 VDGBNSXYVJYTLP-HSZRJFAPSA-N 390.918 4.294 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3cccc(Cl)c3)o2)cc1 408562752 RZIBGMOUBIQBSW-UHFFFAOYSA-N 398.846 4.189 0 40 GIAB CCOC(=O)Cn1cc(/C=C2\Sc3ccccc3NC2=O)c2ccccc21 409097026 LJRUJSSRHSLART-ODLFYWEKSA-N 378.453 4.290 0 40 GIAB C[C@@]1(O)CCN(CC2CCCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 514288709 AOBRGGWQZMQHIB-JAXLGGSGSA-N 390.593 4.111 0 40 GIAB biogenic,in-vitro CC(=O)N1CC2=C(C1=O)[C@@H](c1ccco1)c1cn(CC(C)C)c3cccc(c13)N2 524729269 LRXMFVZZAAOKQE-OAQYLSRUSA-N 389.455 4.091 0 40 GIAB biogenic Cc1cccc(N2C[C@@H](c3nc(-c4ccc5c(n4)CCCC5)no3)CC2=O)c1C 545773306 BDGUVPJGXWCWBE-KRWDZBQOSA-N 388.471 4.148 0 40 GIAB O=C(NC[C@H](c1cccs1)n1cccn1)c1csc(-c2ccccc2)n1 575614577 XJRWRKDZYWAHHQ-MRXNPFEDSA-N 380.498 4.088 0 40 GIAB COc1cccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c1 1615158429 MPFGHZKOVCXSMP-UTKZUKDTSA-N 382.479 4.354 0 40 GIAB CC(C)(C)OC(=O)NCCCOc1ccc(CNC(=O)OC(C)(C)C)cc1 1775974027 KHENQZIECOKMSO-UHFFFAOYSA-N 380.485 4.005 0 40 GIAB CC(C)(C)OC(=O)NCCCOc1ccc(C=O)cc1OCc1ccccc1 1889270402 DAUUXDSYQDWNKV-UHFFFAOYSA-N 385.460 4.372 0 40 GIAB Cc1nc(CN2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)co1 2037912533 OCKBMBXMJANWRC-FQEVSTJZSA-N 378.900 4.049 0 40 GIAB CCC[C@H]1CCc2c(sc(NC(=O)c3ccccc3OCC)c2C(N)=O)C1 994747 CFEWXVJKSUOVBQ-ZDUSSCGKSA-N 386.517 4.403 0 40 GIAB Cc1ccc(OCC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)c1 998765 LROUSLSEUYWQRB-UHFFFAOYSA-N 391.345 4.446 0 40 GIAB Cc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc4ccccc4c3)sc2c1 1018839 YGOSOMJHMQEVPY-UHFFFAOYSA-N 396.493 4.170 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2cccs2)cc1 1099279 YOHFULMHVQRKIU-UHFFFAOYSA-N 395.436 4.049 0 40 GIAB Cc1ccccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 1772518 UNLLCLRAMIAPEP-CYBMUJFWSA-N 386.517 4.078 0 40 GIAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OC(C)C 2409070 FHHHAUWTFBYOBU-JHUUHBRDSA-N 392.499 4.120 0 40 GIAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)csc2C1 2641280 PVUVDQVEWJCSPP-VIFPVBQESA-N 383.391 4.086 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 2919620 VOZLONXOFFUSDO-IAGOWNOFSA-N 384.281 4.199 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 2969867 PFURAZUYFPCKTP-UHFFFAOYSA-N 390.439 4.500 0 40 GIAB CCc1cccc2c(C(=O)CSc3nnc(-c4ccoc4C)n3C)c[nH]c12 3366785 PBVBEMAOIUNQGX-UHFFFAOYSA-N 380.473 4.402 0 40 GIAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1 3492652 GALUEGSXWCYSQD-UHFFFAOYSA-N 392.436 4.058 0 40 GIAB aggregator Cc1c(CC(=O)NCc2ccco2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 4089932 CJYVRVUXPPECKB-UHFFFAOYSA-N 391.423 4.178 0 40 GIAB biogenic O=C(NCCc1csc(-c2cccnc2)n1)c1cccc(C(F)(F)F)c1 4167025 CYZPDDPFTVFMRG-UHFFFAOYSA-N 377.391 4.196 0 40 GIAB CC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1 4359686 NWSYQSQEWVDDOM-UHFFFAOYSA-N 395.528 4.406 0 40 GIAB CC(=O)c1ccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)cc1 4583529 OFLHGZNBEKVBTC-UHFFFAOYSA-N 393.512 4.078 0 40 GIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1 4674884 AZNBPLJFVHNTNT-QGZVFWFLSA-N 398.311 4.183 0 40 GIAB CC(C)c1ccc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 4676544 MYFMYKCRXYMCGA-UHFFFAOYSA-N 397.494 4.017 0 40 GIAB CCc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1 4723538 RKJVFIJLFNPSEM-UHFFFAOYSA-N 393.487 4.423 0 40 GIAB COc1cccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1 4927309 LQQVMDBYEZFTCF-UHFFFAOYSA-N 399.922 4.443 0 40 GIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCC(C)C)c1 5356257 HBUQHDWZYGAHJS-UHFFFAOYSA-N 394.544 4.031 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCCCC2 6203004 KBDAKLCCJFBASY-UHFFFAOYSA-N 392.908 4.095 0 40 GIAB CCOc1cc(C(=O)Oc2ccc(-c3nnco3)cc2)cc(OCC)c1OCC 6537370 DWIUUHSIRRXRJL-UHFFFAOYSA-N 398.415 4.152 0 40 GIAB Nc1nc(CSc2ncc(Cl)cc2Cl)nc(Nc2ccccc2)n1 6644263 USMZIYJWDAXUJH-UHFFFAOYSA-N 379.276 4.192 0 40 GIAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 6652994 DPPHANJCNDGJIH-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB CC(=O)Nc1ccc2c(COC(=O)c3csc4c3CCCC4)cc(=O)oc2c1 7015660 RZKDDYVWIFWABA-UHFFFAOYSA-N 397.452 4.049 0 40 GIAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccc(C)cc2)n1C)c1ccccc1 8312953 HTFJYQVUNFWAHR-IBGZPJMESA-N 394.544 4.492 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1SC[C@@H]1CCCO1 8328051 VYMYTCYHGWKORK-SFHVURJKSA-N 396.512 4.337 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccccc3N3CCCC3=O)cc12 8393031 KHFWYRZGPVEVRJ-UHFFFAOYSA-N 396.516 4.441 0 40 GIAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2ccccc2c1 8725025 CQWANPBMLOFJQF-UHFFFAOYSA-N 380.831 4.192 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(Cl)sc1Cl 8744815 FFDPRBAKJVZQAF-UHFFFAOYSA-N 390.244 4.111 0 40 GIAB COc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 9062687 SIXHROXHGFEUCU-INIZCTEOSA-N 386.923 4.438 0 40 GIAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2nc(C)c(Br)c2C)c1 9970629 VVLWHHVRHWWCCW-HNNXBMFYSA-N 381.314 4.134 0 40 GIAB Cc1cc(N[C@H](C)C(=O)Nc2ccc(Cl)cc2F)ccc1N1CCCC1=O 10750213 JGYPYCXKVRQKLN-CYBMUJFWSA-N 389.858 4.353 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(Nc3cc(OC)nc(C)n3)cc2)cc1 12225749 GHCVZJGZQLCGIL-UHFFFAOYSA-N 379.420 4.190 0 40 GIAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)NC(C)C)ccc21 12321552 YCOBYGLDNXVQBF-UHFFFAOYSA-N 398.536 4.285 0 40 GIAB O=C(Nc1cccc(F)c1)c1ccccc1NC(=O)[C@H]1Cc2ccccc2O1 12740360 ZCXPROIXDSDBHS-HXUWFJFHSA-N 376.387 4.020 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2csc(-c3ccccc3)n2)CC1 12799898 YMMHPHCKCPJDRK-UHFFFAOYSA-N 393.512 4.366 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN1C(=O)c1ccco1 12802313 UEPDIOBBWPWGQH-IBGZPJMESA-N 376.412 4.315 0 40 GIAB O=C(NCCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)c1ccsc1 12996734 VUKSHGDGSGVTEA-FQEVSTJZSA-N 396.537 4.104 0 40 GIAB Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3cccc(C)c3)C[C@@H]2C)c1 13646717 ZOMZPINTLRVLSJ-IBGZPJMESA-N 398.514 4.147 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3cccc(NC(N)=O)c3)c2cc1C(C)C 14600000 CRDDQUJOIUMXGX-UHFFFAOYSA-N 394.427 4.072 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 15913518 RKDZUQHFQLENDE-RILDOFPPSA-N 381.428 4.124 0 40 GIAB Cc1ccc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3ccc(C)cc3)C2)cc1 16291999 CVOMZMRLIXSBKE-PMACEKPBSA-N 378.516 4.270 0 40 GIAB Cc1ccccc1OC[C@@H](O)Cn1c(COc2ccccc2)nc2ccccc21 16903150 DQSHTCMKPBIXKO-IBGZPJMESA-N 388.467 4.364 0 40 GIAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(F)cc1 17191782 SSKYMAINFBOTCE-UHFFFAOYSA-N 378.432 4.266 0 40 GIAB CC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2Cc1cccc(Cl)c1 19017755 RNKIXPNOSRQWIU-YPAWHYETSA-N 386.898 4.458 0 40 GIAB Cc1ccccc1CC(=O)N1CCCC[C@H]1c1nn(C)cc1-c1onc(C)c1C 19237079 DIWQEJIMQZIWJB-FQEVSTJZSA-N 392.503 4.297 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)C1 19461664 RYYOHVNNKMYFDP-SFHLNBCPSA-N 395.547 4.266 0 40 GIAB Cc1n[nH]c(C)c1Cc1c(C(=O)N[C@H](C)c2nc3ccccc3s2)noc1C 19579088 QEHZEUQHOGANCE-GFCCVEGCSA-N 395.488 4.014 0 40 GIAB CCn1ncc(CN2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccccc2)c1C 19690128 LLJIJJHVUKLRSL-OAQYLSRUSA-N 390.535 4.072 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2C[C@H]1C 20449072 AMWORIZZQHTLRD-CYBMUJFWSA-N 392.908 4.001 0 40 GIAB CCC[C@](O)(c1ccc(OCC)cc1)[C@@H](CN1CCOCC1)c1ccccc1 20756589 QLTPDCKWJYRDBA-ZEQRLZLVSA-N 383.532 4.189 0 40 GIAB COc1ccc([C@@H](CC(=O)N2CC[C@H](C)Sc3ccccc32)NC(C)=O)cc1 21491075 SKPPPFQVAUAYPH-HNAYVOBHSA-N 398.528 4.180 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1 21624014 LUHXWYZWPRPQDA-OAQYLSRUSA-N 394.515 4.086 0 40 GIAB Cc1noc([C@H](C)Sc2nnc(Cc3ccccc3)n2Cc2ccco2)n1 22989298 JXVWDNXGHNRHRQ-ZDUSSCGKSA-N 381.461 4.055 0 40 GIAB CC1CCN(Cc2csc(NC(=O)c3c[nH]nc3-c3ccc(F)cc3)n2)CC1 25011849 JYWBGOLHITWVRB-UHFFFAOYSA-N 399.495 4.157 0 40 GIAB COc1cc(NC(=O)COc2ccc(Cl)c3c2C(=O)C[C@@H]3C)cc(OC)c1 25595000 KCFMMWRERBILSH-NSHDSACASA-N 389.835 4.065 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc4c(s3)CCC4)c12 25769251 YQBASPOOSJEIJV-UHFFFAOYSA-N 376.441 4.396 0 40 GIAB O=C(c1ccc(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 28210970 WBMLPHPPGIEAIH-UHFFFAOYSA-N 388.311 4.085 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 29768462 HYFHJNDZILAAKK-IAGOWNOFSA-N 398.528 4.023 0 40 GIAB Cc1cc(OCC(=O)NCc2ccccc2-n2ccnc2C)cc(C)c1Cl 30754578 YXDGOEQGEFKYDW-UHFFFAOYSA-N 383.879 4.146 0 40 GIAB Fc1cc(F)cc(Cc2nnc3sc(-c4cc(-c5ccccc5)n[nH]4)nn23)c1 31809151 REWKEIVRTTWUNW-UHFFFAOYSA-N 394.410 4.112 0 40 GIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cc(=O)c2ccccc2o1 32869008 SORYOSBUEVSXDB-UHFFFAOYSA-N 390.420 4.104 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)Cc3ccc(NC(C)=O)cc3)ccc2s1 40082365 QYUDIWMSXPZNIJ-UHFFFAOYSA-N 396.468 4.218 0 40 GIAB Cc1nn2c(ncc3c(=O)n(CCc4cccs4)ccc32)c1-c1ccccc1 40396356 OIWULSSCGFFVMX-UHFFFAOYSA-N 386.480 4.324 0 40 GIAB COc1ccc(CN(C)C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c(OC)c1 44031677 DLEKGYCVBFELBM-UHFFFAOYSA-N 399.491 4.352 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(CN2CCCC2)cc1 44855702 DGXZLKMSUGFJIR-OAQYLSRUSA-N 394.515 4.323 0 40 GIAB CCCc1ccc([C@@H](NC(=O)[C@@H](C)NC(=O)c2ccoc2)c2cccs2)cc1 48270683 TXAOTVQEFINKMP-FOIQADDNSA-N 396.512 4.318 0 40 GIAB CC(C)(C)C(=O)N1CCOc2ccc(Nc3nccc(C(F)(F)F)n3)cc21 54836777 MAHFDHJBJIQLBJ-UHFFFAOYSA-N 380.370 4.011 0 40 GIAB Clc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1 57061409 RJDWLPSKJZJNEJ-UHFFFAOYSA-N 377.879 4.087 0 40 GIAB COc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(C)cc3)no2)c1 57486805 OCORBDHATIPHAR-UHFFFAOYSA-N 388.427 4.161 0 40 GIAB Cc1ccc(CN2C(=O)N[C@@H](c3ccc(C(C)C)cc3)C3=C2COC3=O)cc1 57509520 SLHWAQGIRHVFNX-NRFANRHFSA-N 376.456 4.196 0 40 GIAB Cc1c(C(=O)O)nc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n1Cc1ccccc1 60246851 QPCYLUSEHCNMCC-INIZCTEOSA-N 387.480 4.160 0 40 GIAB Cc1nc(-c2ccccc2)sc1COC(=O)Cn1nc(C)c(Cl)c1C 65584824 FEEWIIVHGGCTIY-UHFFFAOYSA-N 375.881 4.329 0 40 GIAB O=C(CSc1nccn2nc(-c3cccs3)cc12)Nc1ccc(F)cc1 67290094 MQJTYMVBGHHZOV-UHFFFAOYSA-N 384.461 4.328 0 40 GIAB CN(Cc1cccc(Cl)c1Cl)C(=O)[C@]1(C)Cc2ccccc2C(=O)O1 69348400 IJMATIJATLLVHT-IBGZPJMESA-N 378.255 4.124 0 40 GIAB O=C1CSc2ccc(C(=O)N(Cc3ccccn3)c3ccc(F)cc3)cc2N1 71981593 XANRUFPOTKIFJO-UHFFFAOYSA-N 393.443 4.112 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1cn[nH]c1-c1cccc(Br)c1 72329059 AZVCLNRSNXYPDW-UHFFFAOYSA-N 390.668 4.423 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2C(F)(F)F)cc1 72333919 MEKQQVJWDLQXNV-UHFFFAOYSA-N 379.378 4.302 0 40 GIAB COc1cccc(-c2nc(C(=O)N3CCC[C@@H]3c3ccc[nH]3)cs2)c1OC 89471497 WTYIUCAOTOPSIZ-MRXNPFEDSA-N 383.473 4.133 0 40 GIAB COc1cccc(NC(=O)N2CCC(CSc3ccccn3)CC2)c1OC 90608063 FXUFOMLKLBYWQU-UHFFFAOYSA-N 387.505 4.135 0 40 GIAB Cc1cccn2cc(COc3ccc(CN[C@@H](C)C(=O)OC(C)(C)C)cc3)nc12 95972187 GLYJKGKGYLTIBH-KRWDZBQOSA-N 395.503 4.042 0 40 GIAB CCOc1ccccc1-c1noc(CC2CCN(C(=O)OC(C)(C)C)CC2)n1 98210995 QPMKGDOUFDCOON-UHFFFAOYSA-N 387.480 4.325 0 40 GIAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cc(C)cc(C)c3)n2)cc1 98212229 ULSMZHKCZKAHAV-LJQANCHMSA-N 377.444 4.339 0 40 GIAB CCOC(=O)c1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C)cc1 101390407 JGRLGWDHVRYQEY-GIWSNZPPSA-N 382.485 4.044 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 222490847 OSYOYAWAHMQMGP-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB CCOc1cc2c(cc1[C@@H]1[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N31)OCO2 222650658 IURPESXPDIBJPM-SMHULIPUSA-N 397.500 4.188 0 40 GIAB O=S(=O)(NCCOc1ccc2ccccc2c1)c1ccc2ccccc2c1 223603442 FPRHUAOLPFLJHF-UHFFFAOYSA-N 377.465 4.350 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)c1 223807409 RDZSLJJNWGUUFW-HXUWFJFHSA-N 392.543 4.322 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224456986 UNTRCEQLNHILIL-HXUWFJFHSA-N 384.495 4.090 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224658505 RALFOLIJFRHCJL-IBGZPJMESA-N 398.572 4.253 0 40 GIAB Cc1ccc(S[C@H](Cc2ccc(I)cc2)C(=O)O)cc1 225069331 BUQNENDCAKMVNE-OAHLLOKOSA-N 398.265 4.388 0 40 GIAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 225398392 MRPYJVDSEQHVKS-GOSISDBHSA-N 379.456 4.414 0 40 GIAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(/C=C/C(=O)O)c1 226322859 VZCVMPZHRPFFNO-AATRIKPKSA-N 380.227 4.417 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)C1(c2ccc(F)cc2)CC1 253399540 JQVKVDHRNNAKJR-FQEVSTJZSA-N 387.501 4.033 0 40 GIAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(F)cc2)c1 257253014 JXGBTIAAJUIDMR-UHFFFAOYSA-N 393.414 4.228 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H]2O[C@@H]3c4ccc(O)cc4OC(C)(C)[C@H]3C[C@@H]21 257314527 UXJWWWHAYCLMJD-LSTDLKDCSA-N 389.492 4.409 0 40 GIAB Cc1ccc(CN2C[C@@H]3[C@@H](C2)n2cccc2C(=O)N3Cc2cccs2)s1 306124856 CAVLLZBYLZYSOD-RTBURBONSA-N 383.542 4.001 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1C 408666008 ZUVXKZYCGCQUMZ-WBVHZDCISA-N 399.874 4.124 0 40 GIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(OC)cc1 409126728 BVEIFWSJXKMVQH-UHFFFAOYSA-N 378.266 4.346 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)C[C@H](c3ccsc3)n3cccc3)c2c1 524735529 HYTFWVRHYPDGER-OAQYLSRUSA-N 393.512 4.378 0 40 GIAB FC(F)(F)c1cc(Oc2ccc(-n3ncc4ccccc43)cc2)n2ncnc2n1 541190697 VHAYMILOBUQFKY-UHFFFAOYSA-N 396.332 4.274 0 40 GIAB c1ccc2c(c1)ncn2-c1ccc(CN2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)cc1 552203629 YDZZUOLKZVACSG-LJQANCHMSA-N 398.514 4.401 0 40 GIAB O=C([C@@H]1C[C@H]1c1ccccc1OC(F)(F)F)N1CCc2ccc(O)cc2CC1 607385414 RQEKEEJKKCFGRX-ZWKOTPCHSA-N 391.389 4.022 0 40 GIAB CN(CCNC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1ccccc1 612253100 NPJHBWAKFBVKCT-UHFFFAOYSA-N 376.504 4.193 0 40 GIAB C[C@H](CCO)n1c(C(F)(F)F)nc2cc(N[C@H]3CCCn4ccnc43)ccc21 655772099 ANIMNPBYEXXNMP-OCCSQVGLSA-N 393.413 4.142 0 40 GIAB O=C(C[C@@H]1CCNC[C@H]1F)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1 685938978 PHAQBQSJYZAIJZ-GOEBONIOSA-N 391.487 4.027 0 40 GIAB CSc1ccccc1C(=O)N1CC(Cc2cccc(Br)c2)C1 1631161449 QBVKBVJAIHMURN-UHFFFAOYSA-N 376.319 4.486 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 1903846643 QEEBRPGZBVVINN-WJQCPIORSA-N 386.532 4.242 0 40 GIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc2ccccc2oc1=O 778358 XGJQFPSUOHFVBO-UHFFFAOYSA-N 381.391 4.360 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)NC2CCCCC2)n1CC(C)C 1361219 QHVCLSAIBOEXQC-UHFFFAOYSA-N 376.526 4.044 0 40 GIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1Br 1934385 MNQQVAJZAIHOAH-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB CC[C@@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)c1ccccc1 2394892 YXUBFRAEXLHBHM-GOSISDBHSA-N 377.396 4.350 0 40 GIAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2 3317713 WEMXHVQBOYBYIB-UHFFFAOYSA-N 388.419 4.016 0 40 GIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccccc1 3447090 HXOJABHMPQJGMJ-QGZVFWFLSA-N 394.496 4.003 0 40 GIAB COc1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1 5082306 OCBPNCVPSLYIIM-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)c(OC)c1 5256039 JCHWSYYJQLWYPO-NRFANRHFSA-N 395.434 4.282 0 40 GIAB COc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCCC1 5701443 YRNLXTSSFXXQDO-UHFFFAOYSA-N 380.897 4.140 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccccc1 6576863 FUOOFZYISRPLNL-AGILITTLSA-N 394.515 4.002 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)CSc2ccc3ccccc3c2)[C@@H]1C 6764054 FJCSVQZUHSWFGM-QINHECLXSA-N 385.529 4.416 0 40 GIAB COc1cc(CNC(C)(C)CO)ccc1OCc1c(Cl)cccc1Cl 6883139 XDQFQFMHHSSXFW-UHFFFAOYSA-N 384.303 4.442 0 40 GIAB Cc1ccc(-n2c(C)nnc2SC[C@@H](O)COc2c(C)ccc(C)c2C)cc1 7033207 KLXHHKQNKDTHHU-FQEVSTJZSA-N 397.544 4.341 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 7056281 IWLXOKFUGGJMKA-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB Cc1nc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)n(C2CCCC2)c1C 7140234 CWHQWGGTBATVGH-OAHLLOKOSA-N 392.569 4.254 0 40 GIAB COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1 7425584 WIZFKKULCQCCFX-UHFFFAOYSA-N 385.416 4.082 0 40 GIAB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)N3CCC(C)CC3)s2)cc1 7654184 ABGBZOMVBYGSEU-AWEZNQCLSA-N 376.551 4.329 0 40 GIAB Cc1ccc(C(=O)NN2C(=O)/C(=C\c3cccs3)SC2=S)c(Cl)c1 8369839 ITJZEEPTJJPKBQ-MDWZMJQESA-N 394.930 4.256 0 40 GIAB C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)Nc1ccc(Cl)cn1 8392525 NPDMJPGPAQKJKX-VIFPVBQESA-N 394.287 4.293 0 40 GIAB Cn1ccnc1SCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 8424715 VQCOHEWXDGVSAB-UHFFFAOYSA-N 389.484 4.004 0 40 GIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(NC(=O)OCC)c1 8724821 BFRXYGCKVLVJFV-UHFFFAOYSA-N 397.475 4.054 0 40 GIAB CCc1sc(NC(=O)Cn2c(=O)sc3ccccc32)nc1-c1ccccc1 8769508 RLOIJFALALKQAP-UHFFFAOYSA-N 395.509 4.388 0 40 GIAB Cc1ccc(N2C[C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1 8839273 IJKYGHQETNRLQZ-CQSZACIVSA-N 393.365 4.161 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3ccccc3C)nnc2c1-c1ccc(F)cc1 8990818 NYLGYIPZEQOZEC-UHFFFAOYSA-N 389.434 4.362 0 40 GIAB CC(C)(C(=O)N1CCC[C@@H]1c1nc(-c2cccnc2)n[nH]1)c1ccc(Cl)cc1 12115777 YJNAFHHUDNSESM-QGZVFWFLSA-N 395.894 4.161 0 40 GIAB C[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1-c1ccccc1Cl 12147971 ZPOIZHWEFJKJIW-INIZCTEOSA-N 398.890 4.242 0 40 GIAB Cc1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3C3CC3)no2)cc1 12811398 IPMZIOAUNREMAM-UHFFFAOYSA-N 396.520 4.254 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ccc(C)c2ncccc12)c1ccc(Cl)cc1 12903141 FCAQMWACPLKSMB-LJQANCHMSA-N 381.863 4.403 0 40 GIAB Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)nc1 15940419 ZWBNHTYRBXCRBG-UHFFFAOYSA-N 385.423 4.060 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)s1 16071090 NRIQHPBNJPGILZ-UHFFFAOYSA-N 398.937 4.219 0 40 GIAB O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cc(Cl)cc(Cl)c1 16543418 XKGKBZWAXBGTJP-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB Cc1ccc(F)cc1NC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 16839918 AZWZODJBPLKEEE-UHFFFAOYSA-N 388.398 4.396 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)c(C)c1 16994154 JILGEKHKKTZCNA-UHFFFAOYSA-N 377.469 4.175 0 40 GIAB Clc1ccc(CN2CCc3nc([C@H]4CCCCN4)ncc3C2)cc1Cl 19292963 AAMOVCXEPQEXBR-GOSISDBHSA-N 377.319 4.156 0 40 GIAB O=C(c1cccc2cccnc12)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21 19373895 JWHKESWZJSJVBW-KIFXHHALSA-N 385.511 4.375 0 40 GIAB CN(C[C@H]1OCCc2ccccc21)C(=O)c1ccc(CN2CCCCCC2)o1 19586061 VWQLIXKOGPYGMX-JOCHJYFZSA-N 382.504 4.042 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1cccc(-n2cccn2)c1 19717239 QJSDVOGBBUAHQM-UHFFFAOYSA-N 385.471 4.246 0 40 GIAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCN(C)CC1)n2C 19894352 ABABHIKKRHDYEQ-UHFFFAOYSA-N 395.934 4.449 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 20050073 HFTKIRYTBHTMFH-AWEZNQCLSA-N 394.924 4.368 0 40 GIAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCc1ccc(OC)cc1)C3 20403904 RIIIRKKCLPJXRG-UHFFFAOYSA-N 399.874 4.412 0 40 GIAB Cc1ccc2nc(C)cc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)c2c1 22143959 IFWKDEZMHDQEJX-UHFFFAOYSA-N 384.443 4.092 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(F)c2)c1 23040167 FEBFCSPOLBCXIX-UHFFFAOYSA-N 398.887 4.070 0 40 GIAB CCOc1cc2c(cc1CNC[C@@H](c1cccs1)N1CCCC1)O[C@H](C)C2 23257846 YDXKPWSNXKLSLD-APWZRJJASA-N 386.561 4.397 0 40 GIAB COC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1 23391717 GNJHQTDKTNZRGR-UHFFFAOYSA-N 393.443 4.218 0 40 GIAB Cc1ccc(-c2nnn(CN3CCC[C@H]3c3nc4ccccc4s3)n2)cc1 23955683 ZZWVVCUTBLKXOK-KRWDZBQOSA-N 376.489 4.053 0 40 GIAB CC(=O)c1c(C)nc(C)nc1S[C@@H](C)C(=O)Nc1ccccc1C(F)(F)F 24833392 UDEKVSINUKJVCP-NSHDSACASA-N 397.422 4.434 0 40 GIAB COc1ccc(OC)c(CNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)c1 24926728 APXXYQCCCYBEBB-OAHLLOKOSA-N 379.456 4.286 0 40 GIAB CCOc1ncccc1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 25044876 FAUUKSJWHGMORP-UHFFFAOYSA-N 376.416 4.377 0 40 GIAB O=C(CSCc1ccc(F)cc1)Nc1ccccc1C(=O)N1CCCCC1 27918255 MJTQUTFYXWEQHV-UHFFFAOYSA-N 386.492 4.324 0 40 GIAB CCCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C 28485739 YFRMFBQTLLCQJM-UHFFFAOYSA-N 381.432 4.017 0 40 GIAB COc1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1 28580917 ZOTJBYLIYHMTGS-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB CN(C(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@H]1CCCc2ccccc21 29257201 TUVHOIOGDOIMTJ-QFIPXVFZSA-N 391.515 4.467 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cc3ccccc3oc2=O)c2cccs2)CC1 33028235 DDLPOAYEVVEITE-GOSISDBHSA-N 396.512 4.058 0 40 GIAB Cc1cccc(C)c1-n1nnnc1C1(NCCc2ccccc2)CCCCC1 35622162 AYBGJDZDERDSEI-UHFFFAOYSA-N 375.520 4.271 0 40 GIAB O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1cc(-c2ccc(F)cc2)n[nH]1 38754152 FLURLCLMRMHSPA-UHFFFAOYSA-N 398.344 4.079 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)CCNC(=O)c1ccsc1 40122764 MJSHICJQNNCNSL-UHFFFAOYSA-N 379.485 4.275 0 40 GIAB Cc1cc(C)n(Cc2cccc(CNC(=O)CCSc3ccc(F)cc3)c2)n1 40151130 QAEPNKVVPFRZHO-UHFFFAOYSA-N 397.519 4.486 0 40 GIAB Cc1c(C(=O)NCc2cccc(OCCN(C)C)c2)oc2ccc(Cl)cc12 40151657 HAHRSJXAPKBANA-UHFFFAOYSA-N 386.879 4.265 0 40 GIAB O=C(Nc1ccc(Br)cc1F)c1cc(-c2ccc(F)cc2)[nH]n1 40478359 ODHKBUCQNLSEQK-UHFFFAOYSA-N 378.176 4.370 0 40 GIAB CCOc1c(Cl)cc(CNC(=O)Nc2ccccc2COC)cc1OC 47521182 CQUJYDAWSFONNT-UHFFFAOYSA-N 378.856 4.215 0 40 GIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@H](O)c1ccc2c(c1)OCO2 48300948 FBDWXMCPIUONOI-SFHVURJKSA-N 385.847 4.494 0 40 GIAB Cc1nc(C)c(-c2nnc(NC(=O)Nc3ccccc3C(F)(F)F)o2)s1 49449998 DEMJNXOVGBOTIC-UHFFFAOYSA-N 383.355 4.473 0 40 GIAB CCc1cc2c(CN3CCN(c4cccc(Cl)c4)CC3)cc(=O)oc2cc1O 54147553 QXIABOAPIVZMMZ-UHFFFAOYSA-N 398.890 4.037 0 40 GIAB biogenic CCC(CC)c1nnc(NC(=O)CCc2ccc(OC)c(OC)c2OC)s1 54915752 RKDMXEGIAMSWJR-UHFFFAOYSA-N 393.509 4.039 0 40 GIAB C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1nc(-c2cccs2)no1 55736281 QWAGYLCJLADNDV-CYBMUJFWSA-N 392.484 4.358 0 40 GIAB COC(=O)c1ccccc1NC(=O)CN[C@H](C)c1ccc(Cl)cc1Cl 57326866 LVBBVFZBGPUPLG-LLVKDONJSA-N 381.259 4.069 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 57425068 HXLSAAOTBOTYBJ-UHFFFAOYSA-N 397.884 4.001 0 40 GIAB O=S(=O)(c1ccccc1Br)N1CCCC[C@@H]1Cc1ccccc1 58167270 VFVYHIMVKCEEEK-MRXNPFEDSA-N 394.334 4.235 0 40 GIAB Fc1ccccc1CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 58172519 GPRNKIVGZZHLDM-UHFFFAOYSA-N 399.473 4.153 0 40 GIAB Cc1ccc(CCC(=O)N[C@H](c2nc(-c3ccncc3)no2)C(C)C)c(C)c1 58225539 QBPIZVMQDQFTHW-FQEVSTJZSA-N 378.476 4.195 0 40 GIAB O=C(CNc1cccc(Cl)c1F)N1N=C(c2ccco2)C[C@H]1c1ccco1 58369038 BZJFIUVBTBQTDV-HNNXBMFYSA-N 387.798 4.455 0 40 GIAB Cn1c([C@@H](NC(=O)NCCc2ccccc2)c2ccccc2)nc2ccccc21 62581324 NUVSWZDIXJCCOB-QFIPXVFZSA-N 384.483 4.205 0 40 GIAB CN(C)c1ccc(Nc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc1 64471836 YLGNTQBIONKYAH-UHFFFAOYSA-N 378.451 4.420 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 72331289 KQESPMOUOYCQPQ-UHFFFAOYSA-N 378.394 4.067 0 40 GIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)Cc2ccccc2)n1 72359906 FHCQMKZMFGBLMT-SFHVURJKSA-N 393.516 4.200 0 40 GIAB Cc1cc(Oc2ccccc2C)nc(C2CCN(C(=O)c3coc(C)n3)CC2)n1 72363275 PJNWAJAHAXZIQW-UHFFFAOYSA-N 392.459 4.202 0 40 GIAB O=C(c1ccsc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77191063 VTWBTKDBBLLOMR-UHFFFAOYSA-N 379.363 4.057 0 40 GIAB O=C(Nc1cc(N2CCCCC2)ncn1)c1cc(Br)ccc1Cl 77200521 YEVORYSQIJKLAO-UHFFFAOYSA-N 395.688 4.135 0 40 GIAB O=C(O)c1ccc(-n2ncc3c2N=C(O)CS[C@@H]3c2ccc(F)cc2)cc1 95476596 COQRNGUKRJMFSI-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB CCS(=O)(=O)N1CCC[C@@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96071277 MNSZGSLDLGOUET-QHCPKHFHSA-N 398.572 4.134 0 40 GIAB O=C1N/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 100312607 LKVCDNYFTRHDGP-MLPAPPSSSA-N 383.618 4.450 0 40 GIAB COc1ccc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccc4ncccc4c2)C3)cc1 100766771 OMUYKDLYCQMJGF-VXKWHMMOSA-N 388.511 4.363 0 40 GIAB CCOC(=O)c1ccc(N(CC2CC2)C(=O)c2ccc(C(F)(F)F)nc2)cc1 102836792 NUMQVMNAFIIUKA-UHFFFAOYSA-N 392.377 4.334 0 40 GIAB O=S1(=O)C(c2cccc(C(F)(F)F)c2)=C(O)c2cc3ccccc3nc21 104203004 PFEVDQFIHPQKSN-UHFFFAOYSA-N 377.343 4.425 0 40 GIAB C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 118932190 OVUOVMIMOCJILI-XYDMOHMCSA-N 384.516 4.162 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccccc2)CC1 222790289 ZYVQPTABMWAVJS-HSZRJFAPSA-N 378.516 4.072 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 223003209 YOYADFGVBRGIKY-FQEVSTJZSA-N 393.487 4.478 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223093393 KJFNQAUVKOOZIP-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC 223196137 WSQJSXAZFGKWGS-QFIPXVFZSA-N 398.522 4.482 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 223640966 KMBQBEGTONLQMY-SFHVURJKSA-N 396.531 4.427 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223761301 XMCWRFNIQFDZJI-PGRDOPGGSA-N 398.522 4.480 0 40 GIAB CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1Cl 224486887 VQVFUTNRAIRXCU-UHFFFAOYSA-N 385.851 4.369 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1ccc(Cl)c(C)c1 224546808 MRLZBEPUHPXTID-UHFFFAOYSA-N 389.879 4.099 0 40 GIAB CCc1ccc(CC)c(CNC(=O)c2cccc(I)c2)c1 224969178 MJIRSDWZMAVAOY-UHFFFAOYSA-N 393.268 4.346 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)ccc21 225097684 KYMQUAKGMRTJAA-LLVKDONJSA-N 376.865 4.142 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225188106 OFOAOLSXAYIFKD-HSZRJFAPSA-N 394.559 4.488 0 40 GIAB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225606798 RRLNRSHAVANTEW-PGRDOPGGSA-N 376.541 4.330 0 40 GIAB COc1cc(C)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(C)C 225657760 LQNKFJWAOILKNU-UHFFFAOYSA-N 393.487 4.177 0 40 GIAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225730608 GDNFQQFDXCKMSH-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc(Cl)cc1F 225778217 VLXPXDSXAOXDPI-UHFFFAOYSA-N 380.206 4.455 0 40 GIAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 226323169 JIXVIHVEKXJOER-QPJJXVBHSA-N 395.267 4.218 0 40 GIAB O=C(NC[C@](O)(c1ccsc1)c1cccs1)c1nc2ccccc2s1 245108417 SWMLKLXJWIRWOQ-SFHVURJKSA-N 386.523 4.085 0 40 GIAB Cc1cccc2sc(NC(=O)c3cnc(O[C@H]4CCOC4)c(Cl)c3)nc12 245131229 VKAKPTABNPTUQR-LBPRGKRZSA-N 389.864 4.073 0 40 GIAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4O)OCC[C@@]31C2 257294365 QTUGDYXDFWLKBT-KGKWWCKXSA-N 387.520 4.200 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408561540 JJNSFPJVEODFFF-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cccc(OC(C)C)c3)nn12 408573764 OADLBXBPAVKPPI-UHFFFAOYSA-N 393.472 4.201 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 408626929 JMXRLLZPLDYDJP-UHFFFAOYSA-N 388.880 4.402 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)[nH]n1 408713260 QGKUXLXBPMFLIB-UHFFFAOYSA-N 398.271 4.193 0 40 GIAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 408731884 QKDHANATGIDZRC-URFUVCHWSA-N 379.459 4.431 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Cl 409074472 LXYSPWCRTGZJFX-BVLLQVSASA-N 397.880 4.115 0 40 GIAB O=C(O)[C@@H](c1cccnc1)N1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 573688595 IMKGJUJLXGNTBW-GOSISDBHSA-N 395.286 4.195 0 40 GIAB CC(C)N(C(=O)c1ccc(OCC(F)(F)F)nc1)[C@@H]1CCCc2cccnc21 585079975 BZVUMGPPJOKRRW-MRXNPFEDSA-N 393.409 4.346 0 40 GIAB CCn1c([C@H]2CCCN2C(=O)c2cnc(OC)c(Cl)c2)nc2ccccc21 585081101 PMYXIXMVVYUZDM-QGZVFWFLSA-N 384.867 4.091 0 40 GIAB C=CC(=O)NCc1ccc(C(=O)N2CC[C@H](c3ccccc3F)C2(C)C)cc1 1544690502 PLHDZHIGMIYADZ-LJQANCHMSA-N 380.463 4.036 0 40 GIAB CC[C@H](CNC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1)Oc1ccccc1F 1564243978 OUANOJRINHIMSW-IYOUNJFTSA-N 388.405 4.357 0 40 GIAB COc1ccccc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 792513 CVFOYJUNMYYOJH-UHFFFAOYSA-N 394.515 4.484 0 40 GIAB CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl 807757 CSMLGTQGZUZHCO-CRAIPNDOSA-N 393.892 4.106 0 40 GIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccccc1F 1329350 XRMLZHWGIXVXER-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCc2ccccc2C1 1332651 NTUMBELBAQEIRB-UHFFFAOYSA-N 375.497 4.184 0 40 GIAB CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)C4CC4)n3)ccc21 1366774 MGKOZQMPWNVKFH-UHFFFAOYSA-N 383.517 4.484 0 40 GIAB Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1C 1385948 PIOYEPQPYAMZRN-UHFFFAOYSA-N 384.288 4.298 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N(C)c1ccccc1 3234610 ZJYFNSMTCZSJLN-UHFFFAOYSA-N 384.819 4.123 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)cc1OC 3286336 SZCHLVVNZARVLO-WUXMJOGZSA-N 383.444 4.022 0 40 GIAB C[C@H](OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C)c1ccc(F)cc1 3448643 ZHIQOYZYYNCZOT-NEPJUHHUSA-N 398.261 4.484 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)cc1 4248748 MGASOJAZKPUDJP-UHFFFAOYSA-N 383.448 4.004 0 40 GIAB COc1ccc(CCSc2nnc(Cc3cccc4ccccc34)n2N)cc1 4287512 IGSUSNMMUSOZHK-UHFFFAOYSA-N 390.512 4.079 0 40 GIAB CN(C)CCCN(C(=O)c1ccccc1F)c1nc2ccc(F)cc2s1 4359613 QIPMIFYAFZEYIR-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1 4816477 PXLAAFISMXAJRG-RTWAWAEBSA-N 390.487 4.400 0 40 GIAB Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Cl)cc1 4933939 SBGMJYXAAJNFRC-UHFFFAOYSA-N 396.665 4.121 0 40 GIAB O=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(F)cc3)[C@H]12 4995845 KLWJRRIGFKCMML-RRFJBIMHSA-N 385.441 4.090 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccccc1Cc1ccccc1 5208448 FQCREALZTLDJFW-UHFFFAOYSA-N 385.423 4.345 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1Cl 5455369 YQNQDYKKFNAUOL-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB CSc1nnc(CSc2nnc(-c3ccccc3)n2C)n1-c1ccccc1 5740696 DWZXJVQYPUCEOM-UHFFFAOYSA-N 394.529 4.077 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCc1nc(-c2ccccc2Cl)no1 6930548 ZLIVCTQTUUNVGS-UHFFFAOYSA-N 383.864 4.260 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)n2C)c1 6937020 DHQIRFJKJQOKMG-LJQANCHMSA-N 392.528 4.076 0 40 GIAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3OC)n2C)cc1 6963735 PIDBFGRPSUNFEP-DQRAZIAOSA-N 382.485 4.210 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(NC(=O)c2cccs2)c1 7312725 ZZXZSOVPJVHZPA-KRWDZBQOSA-N 378.453 4.254 0 40 GIAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc3c(c2)OCCO3)cc1 7705673 GEHLVTBUSBAVBX-UHFFFAOYSA-N 389.407 4.067 0 40 GIAB CN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(Cl)cc1Cl 7721134 MMPFRSXIIZTFAQ-UHFFFAOYSA-N 392.242 4.081 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc(Br)s2)cc1 7980079 RBGIBAIQDCVCMM-UHFFFAOYSA-N 395.274 4.208 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8007608 YROCTAZLSZKPGX-UHFFFAOYSA-N 381.863 4.419 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NC[C@H](c1ccsc1)N1CCCC1 8862630 LAVGWPRLJUIHCM-MRXNPFEDSA-N 399.343 4.387 0 40 GIAB COc1ccc([C@H](C)NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 9062666 PZFNSNXGVVEUCQ-INIZCTEOSA-N 386.923 4.438 0 40 GIAB O=C(COc1cccc(Oc2ccccc2)c1)c1c[nH]c(C(=O)N2CCCC2)c1 9387971 BGRGKYCBHOUMAK-UHFFFAOYSA-N 390.439 4.305 0 40 GIAB O=C(CSc1nnnn1Cc1cccs1)c1cc(Cl)sc1Cl 9606028 DPUXNLSBBPRPTO-UHFFFAOYSA-N 391.330 4.126 0 40 GIAB CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccc(OC(F)F)cc1 9754082 OLNMXBWSWREACO-UHFFFAOYSA-N 387.386 4.389 0 40 GIAB CCOc1ccc(NC2=NN=C(c3cccc(N4CCCC4=O)c3)CS2)cc1 11119333 ZJKLBUYGRAZKAA-UHFFFAOYSA-N 394.500 4.131 0 40 GIAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1ncn(-c2ccccc2)n1 12268576 GCGYSSRINPBMCT-QGZVFWFLSA-N 392.528 4.187 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1csc(-c2ccccc2)n1 12517546 NRGLMWFYQZRFFV-UHFFFAOYSA-N 392.528 4.123 0 40 GIAB COc1cc2ccccc2cc1C(=O)N[C@@H](c1cccc(F)c1)c1nccn1C 12547766 FGFTXLLDUHZILV-NRFANRHFSA-N 389.430 4.240 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1C[C@H]1CCCO1 12556229 VPXKICNFVZOGSR-ACJLOTCBSA-N 376.378 4.451 0 40 GIAB CC1CCN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)CC1 12734926 QPGHAOODDVAOBL-UHFFFAOYSA-N 394.338 4.390 0 40 GIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1cccc(Cl)c1 12746088 UHJRYIFVHBQZGY-UHFFFAOYSA-N 387.892 4.019 0 40 GIAB CCNC(=O)c1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1 12758199 RIDMZUVIRHBWIF-UHFFFAOYSA-N 396.450 4.299 0 40 GIAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cccc(Cl)c2Cl)C1=O 12773296 JLEBGCZJPRFTOP-LLVKDONJSA-N 379.243 4.136 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)c1 12789819 JUISMLKCWUPEIT-IAGOWNOFSA-N 387.549 4.255 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)CCCNC(=O)c3ccco3)n2)c(C)c1 12807706 UIOFFCBMUMLBFX-UHFFFAOYSA-N 397.500 4.477 0 40 GIAB Cc1ccc(OCC(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)c(C)c1 12886405 RUGUBCGHAVHMCO-HZPDHXFCSA-N 387.549 4.255 0 40 GIAB COc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H](C)C2CC2)cc1 13007638 ONSGHGPOWGKWFT-OAHLLOKOSA-N 399.487 4.162 0 40 GIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(Cc3coc(-c4cccs4)n3)C2=O)cc1 13041285 QVRJETZFVXXZKH-OAQYLSRUSA-N 395.484 4.494 0 40 GIAB O=C(CSCc1c(Cl)cccc1Cl)NCCCN1CCCCC1 13645953 YHGAJOMUMGAGSM-UHFFFAOYSA-N 375.365 4.219 0 40 GIAB Cc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2 13657806 LFDZJBGVJFAMNB-OAHLLOKOSA-N 392.798 4.124 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716126 DRXLLICVKSNPAG-GOSISDBHSA-N 394.924 4.140 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 14095450 OPLNXNUGYAUUKZ-UHFFFAOYSA-N 398.846 4.254 0 40 GIAB COc1ccc([C@H](CNC(=O)N[C@H]2CCCc3ccccc32)N2CCCC2)cc1 14123629 YLUVDRNXLYNMLD-GOTSBHOMSA-N 393.531 4.209 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2)cc1 14849661 PKFLVRXCGLGNCJ-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 15829278 JKPUACNDTVEPDR-BEBFYNPSSA-N 397.471 4.098 0 40 GIAB C/C(C=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)=C/c1ccc(C(C)C)cc1 18194688 IZKSWEKIMAAJIO-PTSCDZKQSA-N 396.403 4.446 0 40 GIAB COc1ccccc1CN1CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c2ccccn2)C1 19081959 SJEDRJWHEXZCCO-DENIHFKCSA-N 395.547 4.206 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5n4C)C3)[nH]n2)cc1 19718249 RGBDPYFBXODJRC-GOSISDBHSA-N 399.498 4.292 0 40 GIAB CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2cccc3[nH]c(C)c(C)c23)CC1 19747044 FXIOZHPIEVKBCT-OAQYLSRUSA-N 381.520 4.038 0 40 GIAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(-c4ccc(C)cc4)nc3nc2C1 20796512 AHENRVNMRSKMBE-INIZCTEOSA-N 384.439 4.021 0 40 GIAB CC[C@H](CNC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 21705571 RKKFYDVFMFZULA-QGZVFWFLSA-N 381.472 4.121 0 40 GIAB COc1ccc(-c2nc(CCNC(=O)COc3cccc(C)c3C)cs2)cc1 28288561 PLDXKZQCWBPUAZ-UHFFFAOYSA-N 396.512 4.173 0 40 GIAB Cc1ccc(OCC[S@](=O)Cc2nc(-c3cccc(Cl)c3)no2)cc1 32801092 RKGVNDHTJRMZFU-RUZDIDTESA-N 376.865 4.026 0 40 GIAB COC(=O)c1ccc([C@H](C)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)o1 32825189 KNMPYQYMOCJWRM-JTQLQIEISA-N 385.247 4.005 0 40 GIAB CC(C)[C@H](C)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)C1CC1 32825570 SFRMHSHOOOHJHY-SFHVURJKSA-N 393.531 4.064 0 40 GIAB O=C(COCc1nc2ccccc2s1)NCC1(c2ccccc2)CCCC1 32858277 PSKXOUSJQPVXIC-UHFFFAOYSA-N 380.513 4.441 0 40 GIAB COc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1N1CCCCC1=O 32924855 WLVUSYWETDCMCR-UHFFFAOYSA-N 376.815 4.257 0 40 GIAB COc1cccc(OC)c1CN(Cc1ccncc1)C1CC(C)(C)NC(C)(C)C1 36740544 SPTZLJVCTUPXQQ-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB C[C@H](OC(=O)c1cn(-c2ccc(Cl)cc2)nn1)c1nc2ccccc2s1 40082130 LFHAEDTXNSTWHT-NSHDSACASA-N 384.848 4.448 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)Nc1ccc(Cl)cc1Cl 43175279 ILCBYPNQNDVDRF-UHFFFAOYSA-N 382.247 4.071 0 40 GIAB CC[C@H](NC(=O)C1CCN(Cc2ccc(C)cc2)CC1)c1ccc(OC)cc1 44936281 MTGNATQVGDHZHX-QHCPKHFHSA-N 380.532 4.483 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccccc1CN1C[C@H](C)C[C@@H](C)C1 48333536 TZMFKMZIBDQWDY-IAGOWNOFSA-N 383.536 4.018 0 40 GIAB COc1ccccc1-c1noc(-c2nn(-c3ccccc3)c(=O)c3ccccc23)n1 64949542 ZOHIFYPTIMOJPU-UHFFFAOYSA-N 396.406 4.111 0 40 GIAB COCc1nc(C(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)cs1 65053095 QNDIVIUSSGHIJU-IBGZPJMESA-N 392.908 4.054 0 40 GIAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC(Nc2ccc(F)cc2)CC1 67593054 GRKRUVIOZULANR-OAHLLOKOSA-N 388.870 4.133 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2cccnc2)no1 71844362 YKRUWJZUNIHBBP-WOJBJXKFSA-N 390.487 4.249 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 71862812 NRFXKYDCTPRCON-INIZCTEOSA-N 392.415 4.224 0 40 GIAB Cc1cc(N(C)Cc2cccc(C(N)=O)c2)c2cccc(OC(F)(F)F)c2n1 72286872 GMQPFCJUOWXVTD-UHFFFAOYSA-N 389.377 4.177 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN2CCOc2ccc(F)cc2)n1 72354858 FEGCIVIWWWSNLG-FQEVSTJZSA-N 396.441 4.220 0 40 GIAB Cn1cnnc1-c1ccnc(NC(=O)c2ccc(CSc3ccccc3)o2)c1 95447594 MRUZZTSBEFKMSO-UHFFFAOYSA-N 391.456 4.015 0 40 GIAB C[C@H](Sc1nc2ccccc2s1)C(=O)NC[C@@H]1CCN(c2ccccc2)C1 95447709 CYRHEAIRXFQTMM-HOTGVXAUSA-N 397.569 4.420 0 40 GIAB C[C@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 96191615 LTGGJOMSBHUQTI-ICSGCJEQSA-N 383.875 4.080 0 40 GIAB CC(C)(C)CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCCC1)c1ccccc12 96242124 NQSKVLAXODIWJV-LJQANCHMSA-N 396.575 4.483 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 222412053 WWDRECLUBZNCQQ-HSZRJFAPSA-N 394.559 4.486 0 40 GIAB O=C(Cc1cccc(Br)c1)NCCOc1cccc2ccccc12 223579104 ZGASZSGNXUHACY-UHFFFAOYSA-N 384.273 4.340 0 40 GIAB CC(C)(C)c1ccc(OCCNC(=O)Cc2cccc(Br)c2)cc1 223662064 QBHPDJCSCOWPQX-UHFFFAOYSA-N 390.321 4.484 0 40 GIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)c1 224827102 FIALHFPOUIDEIE-MOPGFXCFSA-N 397.525 4.337 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225012320 PVAJGFKARZLULC-PMACEKPBSA-N 380.532 4.178 0 40 GIAB COCCNC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1 225432459 AXXBXCWOVQBMJJ-UHFFFAOYSA-N 377.444 4.181 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 225791255 YASOCDSXBZRJQZ-INIZCTEOSA-N 386.923 4.438 0 40 GIAB CCc1ccccc1NC(=O)CCNC(=O)c1ccc2sc(Cl)nc2c1 225979113 WQQCCAMUMNGODF-UHFFFAOYSA-N 387.892 4.271 0 40 GIAB COc1ccc(C(=O)Nc2cc(N3CCC[C@H](C)C3)c(C)cc2N)cc1OC 226331381 MELKBKMXNBTUJM-AWEZNQCLSA-N 383.492 4.083 0 40 GIAB O=C(c1cncc(-c2cncnc2)c1)N1C[C@H]2CCC[C@H](Cc3ccccc3)[C@H]2C1 257221050 DNHQNYPSDKDJJI-YOSAUDMPSA-N 398.510 4.270 0 40 GIAB COc1ccc(O)c([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1 257229282 FXMBCSDVBNEPPY-LYGIZKNFSA-N 387.520 4.055 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257273543 NHBNICDJEIJULX-FQEVSTJZSA-N 380.419 4.147 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)n1 257284693 PDVURPDQODCYRB-IBGZPJMESA-N 398.894 4.096 0 40 GIAB COc1cc(C)ccc1CN1CCC(c2cncc(Nc3ccccn3)n2)CC1 257288763 PVNKFAZVOCSGGY-UHFFFAOYSA-N 389.503 4.312 0 40 GIAB CC(=O)N1CCCCC[C@@H]2N(Cc3coc(C)n3)[C@H](c3ccccc3)C[C@@]21C 257307515 SYZFYAIGUFRGFC-VABKMULXSA-N 381.520 4.480 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257319289 VRSYLXRHOHNQLF-KRWDZBQOSA-N 384.867 4.020 0 40 GIAB Cc1noc(C2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)n1 257340583 ZGUAOYVTPLBNTQ-UHFFFAOYSA-N 377.444 4.123 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408560146 CECXMNZUEMSHCM-UHFFFAOYSA-N 381.885 4.015 0 40 GIAB COc1ccc(O)c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1 408626797 IJKJDMAKNTZJOJ-UHFFFAOYSA-N 392.480 4.046 0 40 GIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCC(C)CC2)cc1 408680545 ZYUHNVJIVMMGSY-UHFFFAOYSA-N 376.456 4.056 0 40 GIAB CCn1cc(C(=O)N[C@H](C)CCc2ccccc2)c(=O)c2cc(Cl)ccc21 408713439 YSUIBGZJSDVSFJ-OAHLLOKOSA-N 382.891 4.426 0 40 GIAB Cc1ccc(C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)Nc1ccccc1 409411964 ONJZNTMNFVJVGS-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB CN(Cc1ccccc1)C(=O)Cc1noc([C@@H]2CC[C@H]2c2ccc(F)cc2)n1 528179885 QBYLLDHPFZXSIT-RBUKOAKNSA-N 379.435 4.071 0 40 GIAB FC(F)COc1cc(-c2nc(-c3cccnc3OC3CCCC3)no2)ccn1 545663869 ISFOUOKEPQRDBR-UHFFFAOYSA-N 388.374 4.159 0 40 GIAB Cc1cnc(C2CCN(C(=O)N[C@@H](c3nccs3)C(F)(F)F)CC2)s1 569924088 HSUXDDQKOSSTML-NSHDSACASA-N 390.456 4.101 0 40 GIAB CO[C@H]1CCCN(C(=O)NCc2ccc(OC(C)C)cc2C(F)(F)F)CC1 679970416 ZKYFMFDHTGDGMR-HNNXBMFYSA-N 388.430 4.203 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](COc2ccncc2)C1 1775971578 QPMQXPQQQXJCTE-CQSZACIVSA-N 375.856 4.067 0 40 GIAB CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 1437867 XVOWKWVSFLHRFU-RBUKOAKNSA-N 388.305 4.228 0 40 GIAB COC(=O)c1oc(COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1C 2287288 IRCFIWYOIGJMKR-UHFFFAOYSA-N 388.803 4.202 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 2446809 PNOIOWJTHZYMJA-UHFFFAOYSA-N 395.532 4.070 0 40 GIAB O=C(COc1ncnc2scc(-c3ccccc3)c12)NCC1CCCCC1 3338428 NUZWOKSLEUXEQG-UHFFFAOYSA-N 381.501 4.434 0 40 GIAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1C1CC1 3383018 CVBVLDYZNZZKHR-RUZDIDTESA-N 395.462 4.117 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1c[nH]c2ccccc12 4138388 NWTQGBLFECSIHF-UHFFFAOYSA-N 397.891 4.348 0 40 GIAB O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)c1ccc2c(c1)OCO2 4597439 YLWZZARSKVFVGL-UHFFFAOYSA-N 375.359 4.121 0 40 GIAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccccc1 4936883 XXSGPBJKYWIBRI-UHFFFAOYSA-N 397.430 4.318 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 5259310 JBKKHUJGFMQXRP-UHFFFAOYSA-N 388.471 4.395 0 40 GIAB COc1cc2[nH]c(C(=O)Nc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC 5348840 VFLMGQXWTHFZBW-UHFFFAOYSA-N 394.349 4.465 0 40 GIAB CC1(C)CC(=O)[C@H]2C(c3ccc4c(c3)OCO4)[C@H]3C(=O)CC(C)(C)C[C@@H]3O[C@H]2C1 5551846 VZSHNZIJGWRJFJ-YSMCHUBRSA-N 398.499 4.277 0 40 GIAB Cc1cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c(C)n1C[C@H]1CCCO1 5859410 IMWOPBMAANTWOO-QGZVFWFLSA-N 386.496 4.342 0 40 GIAB CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1 6638545 FQEZPABSQGXNCR-UHFFFAOYSA-N 375.310 4.390 0 40 GIAB C[C@@H](NC(=O)CCc1nc2ccccc2s1)c1ccc(-n2ccnc2)cc1 6648759 LEZPBILYFFPGFR-OAHLLOKOSA-N 376.485 4.292 0 40 GIAB COc1cc(C(=O)N(Cc2cccc(F)c2)Cc2ccco2)cc(OC)c1OC 6747592 DUXPBRUFODPZQH-UHFFFAOYSA-N 399.418 4.287 0 40 GIAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(c2ccccc2F)CC1 6832051 CWAXOFYWGJIAEP-UHFFFAOYSA-N 388.533 4.267 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)N(C)[C@H]2CCCc3ccccc32)n1C 6851470 VVLIIJLCPWUIOD-SFHVURJKSA-N 396.516 4.012 0 40 GIAB COc1ccc(CCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1OC 6953836 SNPBYTJFHGMVGV-UHFFFAOYSA-N 384.423 4.252 0 40 GIAB O=C(Nc1ccccc1N1CCCCC1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 7735192 AWJJQBABTSCVPC-MRXNPFEDSA-N 397.906 4.322 0 40 GIAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccccc1 7928379 MPIHPPPFUSMKDF-JSGCOSHPSA-N 377.271 4.224 0 40 GIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1c[nH]c2ccccc12 8075095 UQVFSPPAEWESQA-UHFFFAOYSA-N 375.457 4.131 0 40 GIAB Cc1ccc(Cn2ncc3c(C(=O)N(C)Cc4cccs4)cc(C)nc32)cc1 9549158 GGZRMJJKNPGBMG-UHFFFAOYSA-N 390.512 4.430 0 40 GIAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(C)(=O)=O)C[C@@H]1C 10153298 MMUMPUHFERDLDN-OXJNMPFZSA-N 386.517 4.119 0 40 GIAB CCOCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062036 MFTRGPZJJIJNAP-GOSISDBHSA-N 377.488 4.210 0 40 GIAB CC(C)C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 12181838 AXIXNTOMKFUUDV-SOUVJXGZSA-N 382.499 4.066 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c1 12525737 GKMWLWBSHSXPLN-UHFFFAOYSA-N 379.441 4.332 0 40 GIAB C[C@H](N[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(-n2ccnc2)cc1 12560217 YDLTTXRVPYOILR-WMZHIEFXSA-N 388.515 4.277 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CCn1ccc2ccccc21)c1ccc(Cl)cc1 12603649 WDVOIGUEKOCWDN-NRFANRHFSA-N 392.890 4.324 0 40 GIAB CCc1nc(C)c2c(C)c(C(=O)OCc3ccc(C(=O)OC)cc3)sc2n1 12779106 NVTJUIFIDUSLCU-UHFFFAOYSA-N 384.457 4.014 0 40 GIAB Cc1noc([C@H](C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)n1 12981347 SCNCCDUVCMSOLU-QMMMGPOBSA-N 388.449 4.335 0 40 GIAB O=C(CCn1ccc2cc(Br)ccc21)Nc1ccc2c(c1)OCO2 13691758 RMDBDCAZTPZEMW-UHFFFAOYSA-N 387.233 4.161 0 40 GIAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 13865565 KYPOGQGOTPTITA-HNNXBMFYSA-N 397.283 4.219 0 40 GIAB Cc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(C)n1Cc1ccco1 15176761 BGDPNCHSNPRTFO-UHFFFAOYSA-N 377.444 4.125 0 40 GIAB CC[C@@H]1c2ccsc2CCN1C(=O)CNC(=O)c1ccc(Cl)cc1Cl 16778382 XPZYJQHIKISMFU-OAHLLOKOSA-N 397.327 4.321 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(NCCC2=CCCCC2)nn1 16843370 LRRYUZUMXYDORK-UHFFFAOYSA-N 391.924 4.406 0 40 GIAB COc1ccc(C)cc1CC(=O)N1CCCCC[C@H]2NC[C@@H](c3ccccc3)[C@@H]21 19133052 APUVZJCXFUTOCJ-FBLLAGFSSA-N 392.543 4.073 0 40 GIAB O=C(C[C@H](NCc1cccnc1)c1ccccc1)c1cc2ccccc2oc1=O 19203802 RROWDJCLCBRYJF-NRFANRHFSA-N 384.435 4.292 0 40 GIAB COC(=O)c1ccc(COC(=O)c2ccccc2SC[C@H]2CCCO2)cc1 19605658 HWVPZFLIEYQIQN-QGZVFWFLSA-N 386.469 4.101 0 40 GIAB COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C)c3ccccc3n2)cc1 19660818 OMFCZSIVAHENNH-HSZRJFAPSA-N 398.466 4.063 0 40 GIAB Cc1c(CN2CC[C@@H](c3cc(COc4ccc(C(C)C)cc4)[nH]n3)C2)cnn1C 19704539 ADOXTCQPSRGSDD-LJQANCHMSA-N 393.535 4.144 0 40 GIAB O=C(Cn1ccc(C(=O)Nc2cccc(Cl)c2)n1)Nc1cccc(Cl)c1 20617744 GRIPAASXWRQHIW-UHFFFAOYSA-N 389.242 4.081 0 40 GIAB O=C1Nc2ccc(Cl)cc2[C@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20739156 LIEBXQTYIIIPFL-IBGZPJMESA-N 399.237 4.409 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1c(C)cc(C)cc1C 20897160 RAUXEELPNLIDEC-CQSZACIVSA-N 375.852 4.458 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)NCc1cccc(NC(=O)C2CC2)c1 21066613 YSNARQFAUTYOHB-UHFFFAOYSA-N 391.496 4.018 0 40 GIAB O=C(CCCc1nc(-c2cccnc2)no1)Nc1nc(-c2ccccc2)cs1 21785761 CWUGTGQPACMHPX-UHFFFAOYSA-N 391.456 4.217 0 40 GIAB CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 21797906 KDEVQWYNGHZJSL-UHFFFAOYSA-N 383.499 4.229 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(OC)cc1 22518233 FSISBXCLCBLGTD-HUUCEWRRSA-N 386.517 4.343 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccccc3OC)n2)cc1 23394921 BLKSWJIXTYQFKI-HNNXBMFYSA-N 379.460 4.118 0 40 GIAB O=C(Nc1cccc(CO)c1)c1cc(-c2cccs2)nn1-c1ccccc1 24767314 QZFZILITFILLOM-UHFFFAOYSA-N 375.453 4.345 0 40 GIAB CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 26895102 XVOWKWVSFLHRFU-MOPGFXCFSA-N 388.305 4.228 0 40 GIAB C[C@@H](NCc1cccc(OCc2ccccn2)c1)c1ccc(-n2cncn2)cc1 30545432 XNXAARQMJJSBGH-GOSISDBHSA-N 385.471 4.092 0 40 GIAB O=C(NCc1ccc(F)cc1)c1ccc(Cl)cc1I 31677586 RBDUKOQBBPECNO-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB O=C(NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F 31688928 DCEKFAADWGVIHC-UHFFFAOYSA-N 398.428 4.247 0 40 GIAB Clc1ccc(CN2CCN(c3ncnc4c3oc3ccccc34)CC2)s1 32509635 IMICRUVKEVSORY-UHFFFAOYSA-N 384.892 4.413 0 40 GIAB C[C@H](NC(=O)c1cncn1-c1ccccc1)c1nc2ccccc2n1C(F)F 32882211 SLWRLOLXNIITPV-ZDUSSCGKSA-N 381.386 4.108 0 40 GIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)COc1ccc(Cl)cc1 32895249 QNPYTZBMUJEONP-UHFFFAOYSA-N 379.794 4.122 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccccc34)C2=O)cc1 38180455 QGNRIEDWIXGMPB-VCHYOVAHSA-N 391.452 4.151 0 40 GIAB Cc1cccc(CSCCNC(=O)C2CCN(Cc3ccccc3)CC2)c1 39755453 VDKYDTOIIRUTCQ-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1C 39984939 XKYQZHGHFRSDQK-HXUWFJFHSA-N 382.504 4.203 0 40 GIAB CC(C)[C@H](NC(=O)C1CCN(C(=O)c2cccnc2)CC1)c1ccc(Cl)cc1 40091020 MKUNMAWGQYFFBS-FQEVSTJZSA-N 399.922 4.101 0 40 GIAB O=C(Nc1cccc(F)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O 65215630 ILHWFXISHMCUNQ-UHFFFAOYSA-N 394.427 4.208 0 40 GIAB CC(C)c1ccc(C(=O)OCC(=O)NCc2cccc(Br)c2)cc1 67197911 HTYQAJLLGNTBPI-UHFFFAOYSA-N 390.277 4.046 0 40 GIAB Cc1nc(CN(C(=O)c2cnc3ccccc3n2)c2ccc(F)cc2)cs1 69927217 WBJWOTFDCXMVCH-UHFFFAOYSA-N 378.432 4.381 0 40 GIAB CN(c1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 72008860 MJTYCFXVWDECFK-UHFFFAOYSA-N 394.452 4.234 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@H](c2cccc(F)c2)N2CCC31CC2 72326456 KHWDISALICGEET-JOCHJYFZSA-N 377.463 4.177 0 40 GIAB O=C(c1cccnc1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72349110 NWYJAKQKKWWKMH-LJQANCHMSA-N 375.447 4.226 0 40 GIAB Cc1nc(C(=O)N2CCC[C@H](c3cccc(Cc4ccccc4F)n3)C2)co1 72350459 CGYUFVDLOKMVDN-KRWDZBQOSA-N 379.435 4.128 0 40 GIAB Cc1cnn([C@H]2CCN(Cc3ccccc3)C2)c1NC(=O)c1cc(F)cc(F)c1 89702561 JVLHRNVWYZTSNN-FQEVSTJZSA-N 396.441 4.169 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)N1CCN(Cc2ccccn2)CC1 95943852 JAIUYBBQJSXZFS-UHFFFAOYSA-N 386.499 4.022 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NC1CCN(c2nccs2)CC1 96099827 NNNVHSCXCBRJQH-UHFFFAOYSA-N 391.540 4.450 0 40 GIAB O=S(=O)(Nc1ccccc1F)c1cc(Br)cc(C(F)(F)F)c1 98073053 QZGFNKNCFFTNGW-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)o2)c(C)c1Cl 102618241 YDBJRQMQCZUWJL-JIRONKKISA-N 375.900 4.349 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103119755 KGHPJNWAPITHMI-SZXPJGKVSA-N 377.575 4.485 0 40 GIAB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)c2cccnc12 110245709 HNGLZCQUVJCHRV-UHFFFAOYSA-N 376.456 4.239 0 40 GIAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 117651231 WNMSGDSQHCIBLT-JXFKEZNVSA-N 384.476 4.283 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 165722032 GMNYCIWMTTXAMT-USNOLKROSA-N 388.467 4.037 0 40 GIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 209303963 DVSOESUCHUGLPG-NTUHNPAUSA-N 397.330 4.086 0 40 GIAB O=C1O[C@]2(CCCN(C(=O)c3ccccc3C(F)(F)F)C2)c2ccccc21 211111508 ASRMQYSAHAPNKF-IBGZPJMESA-N 375.346 4.007 0 40 GIAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc3c(cc12)CCC3 215710422 QPSHXKLYLMHYRI-UHFFFAOYSA-N 378.379 4.033 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C[C@@H]1CCCO1 223326746 QBWXCYYFNXVURZ-JBACZVJFSA-N 396.560 4.150 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223595459 CYQRCLOMVHZCIZ-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CC(C)(C)c1ccccc1OCCNC(=O)Cc1cccc(Br)c1 223741861 FSLJLOCMVFQJIK-UHFFFAOYSA-N 390.321 4.484 0 40 GIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)ccc1C 223802668 AFQRPIUCDNLICH-UHFFFAOYSA-N 381.453 4.249 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224244330 NTDFWCYAICSXHO-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225012192 PVAJGFKARZLULC-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB COC(=O)c1cc(N(C)S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl 225063923 NWLDRYSWDOYMQH-UHFFFAOYSA-N 389.860 4.105 0 40 GIAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](C)C(=O)NC(C)C 225477315 DYJJGTWGTJJSIX-GOSISDBHSA-N 384.545 4.029 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)Cc1cccc(Br)c1 225614867 QZWLGJRPEDAEGT-ZDUSSCGKSA-N 389.293 4.159 0 40 GIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 225617137 MPGVFYLTRUTDSP-SNVBAGLBSA-N 390.288 4.050 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225705715 LSYHLXLTHUAPDF-UHFFFAOYSA-N 396.921 4.407 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225719130 RMEVPRSIXTXQTQ-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB Cc1nc(C)c(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)s1 257339225 ZAUCLZGSZIUJSM-SFHVURJKSA-N 399.491 4.384 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4cccc(F)c4)C2)OC3)cc1 306135867 PDHWPWCQPBOVID-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB Cc1cc(CN2CCC(C(=O)Nc3ccccc3Br)CC2)ccn1 527532966 FVWXSSNIZVLZFD-UHFFFAOYSA-N 388.309 4.003 0 40 GIAB CC(C)Cn1cc(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)c(C(F)F)n1 536799496 BLYMYQZUUWZUNY-AWEZNQCLSA-N 391.466 4.349 0 40 GIAB O=C(c1ccncc1C(F)(F)F)N1CCC(Cc2nc3ccccc3[nH]2)CC1 568620748 QJPHEGHJBFITSV-UHFFFAOYSA-N 388.393 4.072 0 40 GIAB COc1ccc(CCS(=O)(=O)N[C@@H](C)Cc2csc3ccccc23)cc1 575622230 YBKSWBGGCXPDQZ-HNNXBMFYSA-N 389.542 4.003 0 40 GIAB O=C(Cn1c(C2CCCCC2)nc2ccccc21)NC[C@H]1CCc2cccnc21 623315931 DVBMRQFXSLLEDJ-LJQANCHMSA-N 388.515 4.325 0 40 GIAB O=C(NCCCCOc1ccc(OCc2ccccc2)cc1)c1cncs1 641892985 XASBDDNUHSSHKT-UHFFFAOYSA-N 382.485 4.311 0 40 GIAB C=CC(=O)Nc1cccc(C(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1 1138638813 BYHLLZHSENVORA-UHFFFAOYSA-N 382.410 4.409 0 40 GIAB Cc1cccc2c1NCC[C@H]1CC[C@@H](CN(C(=O)c3cccc(F)c3)C2)N1C 2037946853 GFJQZDIBISHVJY-RTWAWAEBSA-N 381.495 4.055 0 40 GIAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCC(F)(F)CC1 2298218148 OANUWVUTFHWMRO-AWEZNQCLSA-N 391.289 4.463 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 675220 GHNCIYABLVQQER-UHFFFAOYSA-N 396.512 4.052 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c(OC)c1 936262 ZAVAOOCXNAEIPE-XYOKQWHBSA-N 383.444 4.169 0 40 GIAB Cc1cc2c(ncn2C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 1385933 FVDRAHRSWLZRPW-UHFFFAOYSA-N 384.288 4.298 0 40 GIAB CCCc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1CCCC2 2301234 JBLQQYDSGBEDDZ-UHFFFAOYSA-N 383.565 4.434 0 40 GIAB CCSc1nc(NC[C@@H](O)CC)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2410109 RDCCQTPQMGBGIK-VOJFVSQTSA-N 381.567 4.228 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccccc1 3229713 XJCMFLJKSDQLJN-UHFFFAOYSA-N 376.412 4.234 0 40 GIAB O=C(Nc1ccc(F)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1 3253357 DGJRKKJINAYTCT-UHFFFAOYSA-N 379.439 4.382 0 40 GIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1 3296223 AHXCOSLTJTVFQP-UHFFFAOYSA-N 383.517 4.121 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)NC1CCCC1 3354267 MRTBDLCNYQRXSD-OAHLLOKOSA-N 396.516 4.126 0 40 GIAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccc2c(c1)OCO2 3530873 HQUBAIQHZXQXIJ-FQEVSTJZSA-N 393.370 4.091 0 40 GIAB COc1ccc(CC(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1 4305429 MIXMDHASDKHEPQ-NRFANRHFSA-N 392.524 4.219 0 40 GIAB CCCCc1ccc(NC(=O)c2cccn(OCc3ccc(F)cc3)c2=O)cc1 4325880 FKPXLHCKGJKNBX-UHFFFAOYSA-N 394.446 4.211 0 40 GIAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1 4491966 LJAFMCXGCUGYIJ-NRFANRHFSA-N 399.535 4.300 0 40 GIAB biogenic Cc1cccc(-c2ocnc2C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 5001984 PCTARPKMANGJAE-UHFFFAOYSA-N 375.428 4.138 0 40 GIAB CCCCn1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21 5163489 ARYLKSDOJGQQLZ-UHFFFAOYSA-N 394.500 4.108 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C1CC1 5358258 BKJQTTDOJDNIEX-CYBMUJFWSA-N 396.541 4.411 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2c(F)cccc2Cl)c1C 5872481 KONMKAPMYVZWMV-LLVKDONJSA-N 395.814 4.029 0 40 GIAB CCc1ccc(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)cc1 5954404 FUERLPCFZOZGFW-UHFFFAOYSA-N 389.473 4.346 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 5981373 PGEISPCBMITSSR-UHFFFAOYSA-N 392.499 4.431 0 40 GIAB CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(C)s3)cc(=O)oc2c1 6052220 DQWWKANFVVPMFQ-UHFFFAOYSA-N 387.413 4.088 0 40 GIAB CC(=O)Nc1ccc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 6267280 RIQFHWDMRFLRAN-YMXMSLLWSA-N 386.561 4.458 0 40 GIAB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(C)o1 6355926 ASFUFVFJWHOANR-JZOCJUILSA-N 388.265 4.456 0 40 GIAB CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1 6591548 QTSRJRZREJUWSD-UHFFFAOYSA-N 388.514 4.472 0 40 GIAB Nc1c(Cl)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl 7016351 CWMMKQOOMABCAK-UHFFFAOYSA-N 385.194 4.395 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)c1 7140096 CTYFIOVSBAHEAF-UHFFFAOYSA-N 386.521 4.304 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)s1 7392617 LQVQLBZNBDDSQC-UHFFFAOYSA-N 396.497 4.326 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 7599324 OUMUVDHSDXFKQC-UHFFFAOYSA-N 398.465 4.212 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2ccc(-c3ccccc3F)o2)N(C)C)cc1 7990330 XPIVWAMTXIQCBV-LJQANCHMSA-N 382.435 4.127 0 40 GIAB COc1ccccc1CN(C)C(=O)CSc1nc(C)c(C)n1C1CCCC1 8013022 XDZKERUDGJRRQU-UHFFFAOYSA-N 387.549 4.374 0 40 GIAB CCc1ccc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)cc1 8086218 ZVBPWHZXQDJPBB-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccccc1F 8410400 AJMIVLFQDPPKJJ-UHFFFAOYSA-N 387.480 4.407 0 40 GIAB Cc1c(C(=O)CSc2nnnn2Cc2ccccc2)sc2ccccc12 8547995 XWVBMKIAOGXLTR-UHFFFAOYSA-N 380.498 4.220 0 40 GIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2noc(-c3ccccc3)c2c1 8756374 GIKHZVCTYXFLGX-UHFFFAOYSA-N 386.407 4.496 0 40 GIAB COc1cccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3nc(C)sc23)c1 8955919 LVSXKZKVRQUGEB-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB Cc1cc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)n(C)n1 9201059 SLNNIVHMOHTZAS-UHFFFAOYSA-N 388.399 4.056 0 40 GIAB CCOc1ccccc1-n1nnnc1SCc1cccc(Br)c1 10887163 FCOSMAQSDZGWEC-UHFFFAOYSA-N 391.294 4.116 0 40 GIAB COc1ccc2cc(COC(=O)c3cccc(OC)c3OC)c(Cl)nc2c1 11132712 IKQITMDCUGUSDT-UHFFFAOYSA-N 387.819 4.271 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(-c3ccncc3)n2)C1 12119341 ZNZCQFCXSGQTCF-SFHVURJKSA-N 392.890 4.141 0 40 GIAB c1ccc(-c2cnc(-c3ccncc3)c(CNCCOC[C@H]3CCCO3)c2)cc1 12233863 WWLBCWOMASQRME-HSZRJFAPSA-N 389.499 4.096 0 40 GIAB COc1ccc(Oc2cc(NC(=O)c3cc(C(C)=O)c[nH]3)ccc2OC)cc1 12674766 ORRZSEODXOLNMM-UHFFFAOYSA-N 380.400 4.279 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2ccc(Cl)cc2)c1C 13040742 YNLVOULWIOFIMH-AWEZNQCLSA-N 376.884 4.165 0 40 GIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 13055950 CLDCUXZUYIDFHY-UHFFFAOYSA-N 399.512 4.498 0 40 GIAB COc1ccc([C@H]2CC(=O)Nc3nc(Nc4ccccc4)sc32)cc1OC 15109970 ICZMBJXRVIFWCM-CQSZACIVSA-N 381.457 4.378 0 40 GIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccccc1)NC1CCCC1 15860584 DVPDUGVYOCHLNJ-UHFFFAOYSA-N 392.528 4.059 0 40 GIAB COC(=O)/C(=C1\OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccc(Cl)cc1 17188145 JBQCSDVNSJFDOK-ICFOKQHNSA-N 391.206 4.404 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)o2)s1 19217897 HOCLNSHVSPMDLU-UHFFFAOYSA-N 382.272 4.272 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c(C)c1Cl 19371088 GNPXPALSUXAUSZ-UHFFFAOYSA-N 396.918 4.381 0 40 GIAB biogenic COc1ccc(CCC(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)cc1 19554553 YFKNQGHVZXAKIS-VDKIKQQVSA-N 392.543 4.155 0 40 GIAB Cc1c(CN2C[C@@H](c3cccnc3)[C@@]3(CCCCC(=O)N3)C2)oc2ccccc12 19566415 VHFXTRYAANRENA-GBXCKJPGSA-N 389.499 4.165 0 40 GIAB c1cc(NCc2ccc(OC[C@@H]3CCCO3)cc2)cc(OC[C@H]2CCCO2)c1 19738622 MHAUTJUGDLGDOF-XZOQPEGZSA-N 383.488 4.414 0 40 GIAB Cc1ccc2nc(COC(=O)[C@@H](c3ccc(Cl)cc3)C(C)C)cc(=O)n2c1 21990464 NFKNFVVNDLTKIK-HXUWFJFHSA-N 384.863 4.139 0 40 GIAB C[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22460323 YLTYJVFHPDGBNI-WIYYLYMNSA-N 399.604 4.158 0 40 GIAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 22533770 GQKJQGGJPKXISV-OAHLLOKOSA-N 386.517 4.200 0 40 GIAB CC[C@@H](C)N(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 22964538 SXZZRIRLGGARLA-DYESRHJHSA-N 380.488 4.245 0 40 GIAB Cc1cccc2nc(CN3CCc4sccc4[C@@H]3c3cccs3)cc(=O)n12 23864524 LRXVDWBBPILUEP-OAQYLSRUSA-N 393.537 4.274 0 40 GIAB CCOc1ccccc1CCC(=O)NCc1cc2c(cc1OCC)C[C@H](C)O2 24646167 VUIKCWILEHCJAX-INIZCTEOSA-N 383.488 4.056 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(C)nn3Cc3ccccc3)cc2)n1 28243635 CSXFTAWEAXQELB-UHFFFAOYSA-N 399.498 4.354 0 40 GIAB Oc1ccccc1N1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)CC1 29693243 AHJZGOUNXBDAKP-UHFFFAOYSA-N 399.947 4.415 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)NCc2cccc(Oc3ccccc3)c2)CC1 32362277 YFSUUQIOWPXZOI-UHFFFAOYSA-N 394.515 4.380 0 40 GIAB C[C@@H](Oc1ccccc1F)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32623939 CDTMEPODORBBFK-CYBMUJFWSA-N 377.375 4.435 0 40 GIAB Cc1nn(C)c(C)c1C(=O)C(=O)N[C@@H](c1ccc(C(C)C)cc1)c1cccs1 32836102 KCYZXPABYBCJNQ-FQEVSTJZSA-N 395.528 4.310 0 40 GIAB Cc1ccc(C(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)s1 32931136 DGLXKSYAUCJNLW-OAHLLOKOSA-N 396.434 4.169 0 40 GIAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 34690495 CGRLEQKLBHOPLJ-YVLHZVERSA-N 387.844 4.268 0 40 GIAB O=C(CSc1nc2cccnc2n1-c1ccc(F)cc1)Nc1ccccc1F 35289338 RGWCOIMSDRWPLY-UHFFFAOYSA-N 396.422 4.430 0 40 GIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1 36718697 AAHQYBCNWNNEMR-UHFFFAOYSA-N 398.426 4.164 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(-c2ccnc(C)n2)cc1 40082720 GWYZFIVQCLBLBW-HSZRJFAPSA-N 398.466 4.355 0 40 GIAB CC[C@H](C)[C@@H](NC(=O)CCc1cccc(OC)c1OC)c1nc2ccccc2[nH]1 40146147 LSLBWNSHSYWQJU-YCRPNKLZSA-N 395.503 4.416 0 40 GIAB O=C(Nc1nccs1)[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1 40148980 SSKRVMBRAVPSTO-AWEZNQCLSA-N 399.447 4.033 0 40 GIAB CCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 40150809 BDZVIQBATRIPQF-GOSISDBHSA-N 382.460 4.217 0 40 GIAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccccc4)cc3)cc(=O)n2o1 41089731 NEDNVOLKADOIQR-UHFFFAOYSA-N 391.452 4.141 0 40 GIAB C[C@@H](NC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(S(C)(=O)=O)cc1 43905238 SEABZWQFAZDNCW-CQSZACIVSA-N 394.496 4.225 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)nc(N2CCCCCC2)n1 44170042 ZWNIELHOAUFQNQ-UHFFFAOYSA-N 382.508 4.306 0 40 GIAB COc1cc(OC)cc(OCC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)c1 44885004 UYNDXMQODLHGPB-DEOSSOPVSA-N 391.467 4.297 0 40 GIAB CCCc1nc(CN2C(=O)N[C@](CC)(c3ccc(Cl)cc3)C2=O)cs1 48354474 UICKDEYEIJTRGD-GOSISDBHSA-N 377.897 4.106 0 40 GIAB O=C(CCc1ccccc1)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 48375060 DFACYWWZZBIDNE-UHFFFAOYSA-N 376.431 4.327 0 40 GIAB Cc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(F)c(Cl)c4)no3)n2)c1 49006343 JKRDKYRICZIZNJ-UHFFFAOYSA-N 382.782 4.050 0 40 GIAB CCCCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)cc2=O)cc1 57526583 TYFKXPNLWKIGEN-UHFFFAOYSA-N 375.472 4.200 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@H](C)c1ccc(F)cc1F 57645072 VJXIFSONGXYSRQ-CYBMUJFWSA-N 384.430 4.057 0 40 GIAB CN(C)[C@@H](CNc1nc(-c2cccnc2)nc2ccccc12)c1cccs1 58157491 XOEDCHIBUTXDPE-SFHVURJKSA-N 375.501 4.468 0 40 GIAB Cc1ccc(-n2nc(-c3nc(-c4cccnc4)no3)c3ccccc3c2=O)cc1C 64950041 DVCWYMUKZRUPMS-UHFFFAOYSA-N 395.422 4.115 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)c1 67237752 DYAXBPDUROWNNV-UHFFFAOYSA-N 398.532 4.037 0 40 GIAB COc1ccc(-c2nnc(Cc3nc(-c4ccc(OC(C)C)cc4)no3)o2)cc1 67246238 RFCXJFPKNXTXDD-UHFFFAOYSA-N 392.415 4.173 0 40 GIAB CC1(C)[C@H](Cc2cc(-c3ccccc3)on2)C[C@@H]1NS(=O)(=O)c1ccccc1 67890257 OXHPULIKZWTRPV-UTKZUKDTSA-N 396.512 4.277 0 40 GIAB biogenic,in-vitro Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H]4CCOC(C)(C)C4)c(C)c3cc12 70666551 LLZPJQLBOZEXEQ-OAHLLOKOSA-N 397.471 4.081 0 40 GIAB biogenic CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@H]2c1ccc(-c2ccccc2)o1 71283502 SHOLQAUWZGZMGJ-HNNXBMFYSA-N 379.416 4.138 0 40 GIAB COc1ccc(C2(c3nnc([C@@H](C)Oc4ccc(F)cc4)o3)CCOCC2)cc1 71889867 KGDQWEVZMFVMRR-OAHLLOKOSA-N 398.434 4.454 0 40 GIAB CC(C)N1CCC[C@@H](c2cccc(CC3(C(=O)N4CCCC4)CCOCC3)c2)C1 72372256 NOUITCUFNJCFLC-HSZRJFAPSA-N 398.591 4.236 0 40 GIAB Cc1nc(Cn2nnc3ccccc32)cc(N[C@H](C)CCc2ccc(F)cc2)n1 72373296 PLYBMMUBWBVGGQ-OAHLLOKOSA-N 390.466 4.150 0 40 GIAB COc1cccc(NC(=O)[C@@H](C)N2CC=C(c3c[nH]c4ccccc34)CC2)c1 89573898 JWQWJMCHZPPAIS-MRXNPFEDSA-N 375.472 4.293 0 40 GIAB O=C(NC[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1cc(Cl)ccc1Cl 95442638 VHSXFGQYDUEMRJ-CQSZACIVSA-N 392.286 4.164 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)cc(C)c3)n2)cc1 95482432 HTQXRNIESWYSMS-QGZVFWFLSA-N 379.460 4.088 0 40 GIAB O=c1c2ccccc2nc2n1[C@@H](CSc1cccc(C(F)(F)F)c1)CN2 100914307 UAKCBFRHXWQJFR-GFCCVEGCSA-N 377.391 4.174 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2)c1[C@@H]1C(=O)Nc2ccc(F)cc21 101633626 VOOYEVMOLKMFHG-GOSISDBHSA-N 394.402 4.008 0 40 GIAB Cc1cc2nc(CCNC(=O)c3ccc(N4CCC(C)CC4)cc3)[nH]c2cc1C 141541346 RPNVADUZHYDDPT-UHFFFAOYSA-N 390.531 4.389 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(C)cc1 222610685 JCIDOOAQQSHHTO-NFBKMPQASA-N 394.559 4.302 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3C[C@@H]3CCCO3)N21 222686320 ZTTHKDXAEIIQQI-WOUAJJJCSA-N 382.533 4.042 0 40 GIAB COC(=O)c1cc2cc(NC(=O)c3c(C)nc4ccc(C)cn34)ccc2s1 223149232 IFTKHTSMXWWMOS-UHFFFAOYSA-N 379.441 4.205 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224996088 YGLDAONDXAUHLS-VQTJNVASSA-N 396.531 4.178 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)ccc21 225121575 BGEOOOWXHXBDFZ-LBPRGKRZSA-N 390.892 4.451 0 40 GIAB CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C(CC[C@H](C)CC(=O)O)=C(C)[C@H]1O 248046833 XFCLFWWTDWKJAH-JNPUXXOBSA-N 380.525 4.333 0 40 GIAB biogenic,in-vitro CCc1nccn1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257201502 AHXQWXKJWURHLQ-GOSISDBHSA-N 398.894 4.041 0 40 GIAB COc1ccccc1C(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2 257341444 ZKIZYZQBOCAQNL-JMSCNDQESA-N 390.527 4.052 0 40 GIAB Cc1nc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2n1-c1ccccc1 257342326 ZODQFFZYIOSWJZ-UHFFFAOYSA-N 399.450 4.061 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@@H]2C1 408686069 RXLMAFPMKDSTJZ-VQTJNVASSA-N 388.467 4.401 0 40 GIAB CCc1onc(C)c1NC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)C1 556580434 PHYGUPZOQNGHBB-UHFFFAOYSA-N 382.508 4.065 0 40 GIAB CO[C@H](CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)[C@H]1CCOC1 617147966 LJSVIJJEGYKHRL-HNAYVOBHSA-N 393.405 4.154 0 40 GIAB Cc1ccc(-n2cc(NC(=O)c3c[nH]nc3-c3c(F)cccc3F)cn2)c(C)c1 1634257418 CQXXSLXJJULYRX-UHFFFAOYSA-N 393.397 4.410 0 40 GIAB COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 695975 XBSCFWVCZDYDKW-UHFFFAOYSA-N 386.473 4.061 0 40 GIAB CC(=O)Nc1ccc(C(=O)CSc2nc3cc4c(cc3cc2C)OCO4)cc1 930054 VKUWDEGEKXSEKL-UHFFFAOYSA-N 394.452 4.205 0 40 GIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)CC)cc2c1 1367001 RZVSRGAYXFVPNB-UHFFFAOYSA-N 392.499 4.217 0 40 GIAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(C(=O)OC)cc1)CO3 2114402 DZGCFXLGFNFLRE-UHFFFAOYSA-N 393.439 4.197 0 40 GIAB biogenic COc1cccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1 2265330 LFDPFENJAHFOQP-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB O=C(Nc1ccc(F)cc1F)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725350 SSMJJLKIIRRWCX-OAHLLOKOSA-N 394.683 4.427 0 40 GIAB Cc1nc(C(=O)Nc2ccc(F)cc2F)nn1-c1cc(Cl)ccc1Cl 3111161 CHTFBWGHAGPOLO-UHFFFAOYSA-N 383.185 4.413 0 40 GIAB Cc1c(Cc2ccc3c(c2)OCO3)sc2c1c(=O)nc1n2Cc2ccccc2-1 3200105 QHAABNWKAPFNRM-UHFFFAOYSA-N 388.448 4.115 0 40 GIAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCCCC1 3284675 NZXHCQHKKOEIRQ-UHFFFAOYSA-N 399.541 4.146 0 40 GIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NCc2ccccc2)s1 3370986 MJJNFMGVQPVIBU-ZIAGYGMSSA-N 376.551 4.032 0 40 GIAB Cc1ccc(CNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1 3412729 KEOBSZKPVBZAPX-UHFFFAOYSA-N 392.480 4.014 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CCCn3c(=O)oc4ccccc43)n2)cc1 3432882 BSKOYRXTRLLUSL-UHFFFAOYSA-N 393.468 4.445 0 40 GIAB Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1 3444759 SWDNOYFZSAOQBB-UHFFFAOYSA-N 383.425 4.286 0 40 GIAB Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)c3ccccc3n2)o1 3518550 FMGCILCPAYOZGO-HNNXBMFYSA-N 392.455 4.407 0 40 GIAB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 3886891 UKOJUVASVIYOAQ-CQSZACIVSA-N 383.757 4.120 0 40 GIAB CCOc1ccc2nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)sc2c1 4583433 PXVWZHVVVHFROZ-SOFGYWHQSA-N 399.541 4.119 0 40 GIAB CC(=O)NC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1cccc(F)c1 5125644 NTIGBFJIYNTQKQ-NKFKGCMQSA-N 393.201 4.387 0 40 GIAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 5353532 FXBNXKSQFCAZLD-AWEZNQCLSA-N 377.473 4.124 0 40 GIAB COc1cc(OC)cc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 5476659 YIHLZUSJDMZWJR-UHFFFAOYSA-N 393.439 4.300 0 40 GIAB CC[C@H](C)[C@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1 5682160 JZNQRWBXHDLXTE-BTYIYWSLSA-N 385.460 4.015 0 40 GIAB CCCn1c(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc21 5894469 PCJWQAWKYKJZMB-UHFFFAOYSA-N 390.361 4.388 0 40 GIAB COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 5902933 QQVRCDHTFMUIOF-LBPRGKRZSA-N 386.517 4.259 0 40 GIAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(Br)c1 6362062 MKKUBQRMMKWKOU-UHFFFAOYSA-N 398.322 4.383 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2 6430209 ABYRVAHDQBXRSR-UHFFFAOYSA-N 391.895 4.437 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc(F)c2)cc1 6552711 YOVCHONQFSOXPR-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB O=C(CSc1nc2ccccc2s1)c1cc2c3c(c1)CC(=O)N3CCC2 6590444 RCELQVQUYHUVGE-UHFFFAOYSA-N 380.494 4.107 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3cc(Cl)ccc3OC)o2)cc1 7604959 ADNRZZGSSYKSIY-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB CCc1ccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)cc1 8086061 JBGMZOXQYOCNTI-UHFFFAOYSA-N 382.529 4.428 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1 8285110 ZJCRIBAHRMGXGG-UHFFFAOYSA-N 380.872 4.058 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccccc1SCC(N)=O 8367180 XZBPKIQZHVXDGJ-UHFFFAOYSA-N 398.572 4.151 0 40 GIAB Cc1nc2sc3c(NCc4cccnc4)ncnc3c2c2c1COC(C)(C)C2 8664897 WIIDHERPIMKNHP-UHFFFAOYSA-N 391.500 4.406 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccccc1C(F)(F)F 9040027 MHQNRPOSIUIRPP-LBPRGKRZSA-N 395.356 4.019 0 40 GIAB CC(C)c1ccc(CCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 10360783 RIGGQWCASHIHLM-HXUWFJFHSA-N 394.515 4.290 0 40 GIAB CNc1nc(=O)n(-c2nc(-c3ccccc3)oc2-c2ccccc2)cc1Cl 10383265 BQPKOQWGHITBIN-UHFFFAOYSA-N 378.819 4.250 0 40 GIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 10543958 KIXDMJFQXLIEPX-QGZVFWFLSA-N 391.533 4.449 0 40 GIAB Cc1ccccc1Nc1oc2c(c1-c1cccc(Cl)c1)c(=O)n(C)c(=O)n2C 11614571 VDAHIPAMAJGLJY-UHFFFAOYSA-N 395.846 4.203 0 40 GIAB COc1ccc(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)cc1 12062975 BTRJGDOKBBHJAB-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1ccc(C2(NC(=O)CCN3Cc4ccccc4C3=O)CCCCC2)cc1 12197815 STMBBLROJZPVST-UHFFFAOYSA-N 392.499 4.017 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(Br)c1)CC3 12389857 SZXPZPMYAIKLCS-UHFFFAOYSA-N 385.261 4.138 0 40 GIAB CC(C)(C)C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc3nccnc3c2)C1 12408621 XLCDLRWAODUEOV-IBGZPJMESA-N 394.500 4.168 0 40 GIAB COc1ccc([C@H](NC(=O)c2oc3ccc(F)cc3c2C)c2nccn2C)cc1 12535103 OLZVQJRNTCCXEM-IBGZPJMESA-N 393.418 4.142 0 40 GIAB CC(=O)c1ccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(F)c1 12557909 NLMBRTZWUIULGI-UHFFFAOYSA-N 395.503 4.474 0 40 GIAB COc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2Cl)cc(OC)c1 12738856 BONYATRHIJNJQC-BQYQJAHWSA-N 397.862 4.254 0 40 GIAB COC(=O)CCSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 12786175 URNQJHDLVBUUCG-ZDUSSCGKSA-N 393.578 4.350 0 40 GIAB COc1ccc(CCNC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 12984798 XOBBXWLWZKWHKT-UHFFFAOYSA-N 375.472 4.218 0 40 GIAB CCOC(=O)c1sc(NC(=S)NC2CCCCC2)c(C(=O)OCC)c1C 13818396 PWLJOEQVQURUDZ-UHFFFAOYSA-N 398.550 4.029 0 40 GIAB Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)c1 14002757 CQXWUMXWOMXNJF-UHFFFAOYSA-N 380.488 4.337 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1c(F)cc(F)cc1Br 16101612 KAISTSJWWTWSQQ-UHFFFAOYSA-N 396.640 4.490 0 40 GIAB COc1cc(C)ccc1CN1CC[C@@H](c2cc(COc3ccccc3F)[nH]n2)C1 19704355 GWUDVLUEXGNRQO-QGZVFWFLSA-N 395.478 4.434 0 40 GIAB O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1cccc(F)c1)CN2Cc1cccc(F)c1F 19712797 NGULOROMGQWUJA-KPLVRAHFSA-N 388.433 4.131 0 40 GIAB Cc1ccc(-n2ccc3nc4ncnn4c(-c4ccccc4)c3c2=O)cc1Cl 19960218 AHOLVKOMTLMNPV-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)cc1 20867258 JYFTUQGCEQECKN-UHFFFAOYSA-N 389.499 4.171 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCC2)cc1 21805578 HDWFQLXVCHEMQA-OAQYLSRUSA-N 375.472 4.217 0 40 GIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(CN2CCCCC2)cs1 22238212 GVFDSYJRYAVRTQ-UHFFFAOYSA-N 382.489 4.345 0 40 GIAB O=C(COC(=O)c1ccccc1C(F)(F)F)NCC1(c2ccccc2)CCC1 22544283 QRAKQNSEKVMXEI-UHFFFAOYSA-N 391.389 4.100 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)CCC(=O)c2ccc(Cl)s2)c1 23952870 LGQKTTKSYAGZRM-NSHDSACASA-N 381.881 4.259 0 40 GIAB CCOc1cc(Br)c(CC(=O)NC(C2CC2)C2CC2)cc1OCC 25155518 NUBKPMIPUCFMPL-UHFFFAOYSA-N 396.325 4.094 0 40 GIAB COc1ccc(Br)c(C(=O)N(Cc2ccccc2F)C2CC2)c1 27250136 OWCBPBMGVWBVFW-UHFFFAOYSA-N 378.241 4.402 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cc(F)ccc1Br 27606427 AZIKDVDPKJSOEU-HNNXBMFYSA-N 397.313 4.217 0 40 GIAB CCOc1cccc(C(=O)Nc2ccc(-n3cc(Br)cn3)cc2)c1 27918083 OELOMNJBPNQVDC-UHFFFAOYSA-N 386.249 4.286 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)o1 29885115 CMIJOOWDOKAJDN-IHDYFISCSA-N 398.547 4.084 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3cc(Cl)c[nH]3)cs2)c1OC 31627741 ZYYGNXZPLUPOCQ-UHFFFAOYSA-N 378.837 4.166 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1 32593683 OQLMHUHWIFUWCM-UHFFFAOYSA-N 379.796 4.157 0 40 GIAB COc1cccc(NC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c1 32610412 DPMIISVCQMAVDA-UHFFFAOYSA-N 390.802 4.365 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 32714769 YJZBFFJUZWSWAV-NXTQRVMMSA-N 380.532 4.077 0 40 GIAB CN(C(=O)CSc1nnc(C2CC2)n1C)C(c1ccccc1)c1ccccc1 32946902 CDCQIHDROLURFQ-UHFFFAOYSA-N 392.528 4.033 0 40 GIAB COc1ccc(-n2c(N)c(C(=O)Nc3cccc(OC)c3)sc2=S)cc1 39994409 OEZJAQQQZCWFBJ-UHFFFAOYSA-N 387.486 4.120 0 40 GIAB C[C@H]1CN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)C[C@@H](C)O1 40073315 RAQDLOYKEXRZKZ-TXEJJXNPSA-N 394.302 4.306 0 40 GIAB CC(C)Oc1ccccc1CNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 42645899 HYLAULXEYRCUAQ-UHFFFAOYSA-N 381.259 4.036 0 40 GIAB CCN(C(=O)C1CCN(c2nc3ccccc3o2)CC1)c1ccc(F)c(F)c1 48287898 VEFDWDXKLJRVBI-UHFFFAOYSA-N 385.414 4.376 0 40 GIAB Cc1csc(NC(=O)c2cc(O)c(OCc3ccccc3Cl)cn2)n1 49550715 MEOYACOSINUWEK-UHFFFAOYSA-N 375.837 4.037 0 40 GIAB CCOc1cccc([C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)c1 60185029 UXKLOCGENAFGTB-YJBOKZPZSA-N 376.497 4.052 0 40 GIAB CC(=O)Nc1ccc(F)c(C(=O)Nc2nnc(-c3ccc(C)cc3C)s2)c1 65085991 VFMRKUSYKRBGPI-UHFFFAOYSA-N 384.436 4.172 0 40 GIAB Cc1c[nH]c(=O)n1-c1ccc(C(=O)N(C)C(c2ccccc2)c2ccccc2)cc1 65529816 SKKKHGVIJGUVOT-UHFFFAOYSA-N 397.478 4.336 0 40 GIAB O=C(CCC1CCCC1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1 67205976 FNWBUOINSSPNMR-UHFFFAOYSA-N 397.475 4.142 0 40 GIAB CCN(CC)Cc1nnc2sc([C@@H](C)Oc3ccc4ccccc4c3)nn12 71260568 OYFYIELXIGCHRT-CQSZACIVSA-N 381.505 4.321 0 40 GIAB CSc1ccc(Cl)c(C(=O)Nc2nc(Br)cn3ccnc23)c1 79026595 BNKJTTXAGLFURA-UHFFFAOYSA-N 397.685 4.119 0 40 GIAB CCCOc1cccc(C(=O)N2CCC(Nc3cc(OC)cc(OC)c3)CC2)c1 79046348 XXTKVWTWFKFJCG-UHFFFAOYSA-N 398.503 4.209 0 40 GIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1cc2ccccc2c(Cl)n1 84594914 MMWSZAYYQKSGBU-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB C[C@@H](NC(=O)C1(OCc2ccccc2)CCOCC1)c1ccc(Cl)s1 84651707 RJBBAANQYMFOCT-CQSZACIVSA-N 379.909 4.345 0 40 GIAB CC(C)c1sc(Cl)nc1C(=O)Nc1cccc(C(=O)c2nccn2C)c1 95475975 QMMYVGJYNOVZKK-UHFFFAOYSA-N 388.880 4.137 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21)NCC1CC1 96052680 BSNCFMKUWDPCFO-NRFANRHFSA-N 389.543 4.019 0 40 GIAB Cn1cc([C@@H](O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc21 96096463 KTHXWGRHCIXKPZ-QHCPKHFHSA-N 386.451 4.434 0 40 GIAB Cn1cc(CN2C[C@H](OCc3nc4ccccc4o3)[C@H](F)C2)c2ccccc21 96112097 KLGIMSFNARLVAU-UTKZUKDTSA-N 379.435 4.059 0 40 GIAB biogenic,in-vitro C[C@@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102810278 GMWCFWKGMYONFA-JCMXEXDNSA-N 395.568 4.466 0 40 GIAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(CN2CCCC2=O)cc1 194472950 BIFJQTXVUZYIGC-UHFFFAOYSA-N 385.467 4.047 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219319140 YFIUTBIBVXUXQW-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223053286 NNVWFMCBVCJFPG-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)COc3ccccc3C(C)(C)C)ccc21 225121380 ALUWXKWTGXJNRJ-UHFFFAOYSA-N 384.501 4.398 0 40 GIAB CCO[C@@](C)(C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1)C1CC1 225723668 DQENGGJDUZDQRN-PMAPCBKXSA-N 388.552 4.187 0 40 GIAB CC1CCN(c2ccc(N)cc2NC(=O)c2ccc(Br)o2)CC1 226254042 LXDHIDZRPUNJPZ-UHFFFAOYSA-N 378.270 4.113 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@H](c2noc(-c3ccsc3)n2)C1 238825726 DRUOOEJUCFZPQS-HNNXBMFYSA-N 385.514 4.047 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(C[C@H]1CCC=CO1)[C@@H]3c1cccnc1 247941557 IQNCEWVYHGYEEK-WZONZLPQSA-N 375.472 4.212 0 40 GIAB COCCC(=O)N[C@]1(C)C[C@H](c2c(F)cccc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257289185 PXJLKUJNMWAZAY-QHFMHODHSA-N 381.463 4.142 0 40 GIAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCCC[C@@H](c2ccccc2)C1 390829425 YOHRFKREEKEJJC-MRXNPFEDSA-N 393.455 4.093 0 40 GIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 409106813 PJOQVKWFNQOTNX-CNOAHFENSA-N 391.832 4.198 0 40 GIAB COc1ccc2cc(C(=O)N3CCC(COc4ccncc4Cl)CC3)[nH]c2c1 1889224917 FKULTYHONGLCNZ-UHFFFAOYSA-N 399.878 4.156 0 40 GIAB COc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1 876107 NLDHJKAJPSZGPP-UHFFFAOYSA-N 390.848 4.286 0 40 GIAB COC(=O)c1cccc2c1Cc1c-2cc(Br)c(N)c1Br 1638399 WMNBAWSTAQCPOD-UHFFFAOYSA-N 397.066 4.152 0 40 GIAB Cc1cccc(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)c1 2786468 UMNJIQJCSYILOK-UHFFFAOYSA-N 379.313 4.037 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c1 2889241 QCWHCEBZUQMZBZ-UHFFFAOYSA-N 380.498 4.497 0 40 GIAB O=C(CSc1nc(-c2ccccc2Cl)ns1)NCCc1ccccc1 3007345 VWFMSDSESYXBLM-UHFFFAOYSA-N 389.933 4.310 0 40 GIAB CC(C)c1ccccc1NC(=O)COC(=O)Cc1ccc(Br)cc1 3262109 HXGRZYSDJWNVDI-UHFFFAOYSA-N 390.277 4.297 0 40 GIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1 3290503 XPIFUTNPRLRWOC-UHFFFAOYSA-N 398.812 4.185 0 40 GIAB CC(=O)c1cccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1 3320157 CVKGWIFKKYQWBT-UHFFFAOYSA-N 396.468 4.004 0 40 GIAB COc1cc2nc(NC(=O)c3ccc(Br)s3)sc2cc1OC 4479906 PBSBRMOEBLKEGI-UHFFFAOYSA-N 399.291 4.390 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)c1 4518008 MOJQESJVRXQGNU-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB COc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 4696177 PDTPNDQUZAPCIU-UHFFFAOYSA-N 375.837 4.031 0 40 GIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)cc1OC 4757762 FTMLJFWOFMJKFT-UHFFFAOYSA-N 381.398 4.416 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)CCC4CCCC4)C3)n2)c1 4890066 SQZCIUFJUDNODS-GOSISDBHSA-N 383.492 4.422 0 40 GIAB Cc1cccc2sc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)nc12 5181465 SCSBNYVXPGMDEC-UHFFFAOYSA-N 377.922 4.282 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1cc(C)on1)C3=O 5325279 GFWDJAVUZKUXGF-IBGZPJMESA-N 390.370 4.287 0 40 GIAB COc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1N1CCCC1=O 5440892 IDIWFHURSDYDNH-UHFFFAOYSA-N 378.350 4.093 0 40 GIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 5560466 RTRUFMLGFFXCDB-FHSNZYRGSA-N 397.899 4.092 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C 6093814 JYXKQWKSZQXVGW-GFCCVEGCSA-N 388.876 4.001 0 40 GIAB c1cc(COc2ccc3ccccc3c2)cc(-c2nc3c4cn[nH]c4ncn3n2)c1 6449061 KIECDJLYBJYYIO-UHFFFAOYSA-N 392.422 4.400 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(F)c(F)c1 6528762 OGPJOWXFHMMBFU-UHFFFAOYSA-N 396.419 4.430 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)c1 6583725 LCEFQDGPEIQZEA-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCc1ccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCC2)cc1 6870965 XOFARRQYVGHSAB-UHFFFAOYSA-N 378.472 4.292 0 40 GIAB COc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccccc3F)no2)c1C 7615899 IGLJUWXRUNVGHX-UHFFFAOYSA-N 385.786 4.094 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(OC)ccc23)c1 7718375 LYLLYNMRFLCJSI-FQEVSTJZSA-N 395.455 4.156 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 8036603 RJEXNOCQZIYJMR-SIFUEBAJSA-N 380.517 4.066 0 40 GIAB CCc1ccc([C@H](NC(=O)[C@H]2COc3ccccc3O2)c2cccs2)cc1 8062301 XHHWFPXUCOAJQW-CTNGQTDRSA-N 379.481 4.356 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)CCn2c(=O)oc3ccccc32)cc1 8074554 ZTNIWFJIBKICDY-LJQANCHMSA-N 394.471 4.137 0 40 GIAB CCn1nnc2cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)ccc21 8232625 QZGXESWPDFIVAM-GOSISDBHSA-N 391.500 4.428 0 40 GIAB COc1ccc(CSc2nnc(COc3ccccc3Cl)n2C)cc1F 8391501 OPVZXFLSKQJKBX-UHFFFAOYSA-N 393.871 4.488 0 40 GIAB O=C(COc1ccccc1F)N(Cc1cccs1)c1ccc2c(c1)OCCO2 8448448 ZUEUAUQPCRRCRP-UHFFFAOYSA-N 399.443 4.271 0 40 GIAB CCCOc1ccc(N2C[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 8783591 RWHYBHYBUSUUHE-CQSZACIVSA-N 380.444 4.360 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)C1CCN(C(=O)c2ccco2)CC1 9861769 ZCOWZGPFZMDLQS-UHFFFAOYSA-N 388.467 4.361 0 40 GIAB Cc1nc2scc(C)n2c(=O)c1NC(=O)Nc1ccc(Cl)cc1Cl 11694612 RVYPPKFUCRZAFQ-UHFFFAOYSA-N 383.260 4.324 0 40 GIAB CCOc1ccccc1-c1cc(C(=O)N2CCn3c(C)ccc3[C@@H]2CC)[nH]n1 12147501 NVZRMBZFUSMJFE-IBGZPJMESA-N 378.476 4.192 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)[C@H]4C[C@H]4C)CC3)cc2N1 12182636 GXOFLLAXKXJUKC-VWNJHIHFSA-N 398.473 4.189 0 40 GIAB COc1ccc(Cl)cc1-c1nn2c(Cc3cc(F)cc(F)c3)nnc2s1 12321782 CNUQHQGOOKDOOL-UHFFFAOYSA-N 392.818 4.384 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1C[C@@H]1CCCO1 12556227 VPXKICNFVZOGSR-UGSOOPFHSA-N 376.378 4.451 0 40 GIAB CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccco1 12582239 ZUZVLFPEEHFSIK-KRWDZBQOSA-N 382.489 4.014 0 40 GIAB COc1ccc(OCCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)cc1 12797563 GBJGHQABDKKXPZ-UHFFFAOYSA-N 379.456 4.285 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cccc3c2O[C@H](C)[C@@H]3C)N2CCCC2)cc1 12812819 CQSLJXBRRNJIEF-JKSBSHDWSA-N 394.515 4.147 0 40 GIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(OC)ccc2OC)cc1 12915465 GVJCQFYFQWRIRY-NRFANRHFSA-N 398.503 4.268 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1cccc(C(F)(F)F)c1 12921169 PQKORMVSENUUAS-UHFFFAOYSA-N 377.391 4.462 0 40 GIAB Cc1cc(C)c(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Cl)c1 12985352 RKPIWDYRBZUZNJ-KRWDZBQOSA-N 399.922 4.246 0 40 GIAB Cc1cc(C(=O)N(C)Cc2cccs2)c2cnn(Cc3cccs3)c2n1 12988083 KLMZZIMEFXQHOR-UHFFFAOYSA-N 382.514 4.183 0 40 GIAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 13040006 UHBVCLWZDQOSQU-OAQYLSRUSA-N 379.485 4.290 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)c1 13563794 MIIQIGDVJVVLPG-FSSWDIPSSA-N 384.435 4.046 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2C)c1 13879462 TZGAWJXHXORYLJ-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1ccc([C@@H](NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)c2cccnc2)cc1 19136555 PBQZXFWBFBVCPK-KSFYIVLOSA-N 376.504 4.054 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccnc3)cc2n1 19522348 WKKXPODBWSQTHE-MRXNPFEDSA-N 375.398 4.043 0 40 GIAB CCc1nnc2n1C[C@@H](c1ccc(NC(=O)c3cccc4ncccc34)cc1)CC2 19699032 WJHGALRLFDKHKA-KRWDZBQOSA-N 397.482 4.371 0 40 GIAB CCC(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)CCC2 19706199 RJKYEUBSDBTWBV-FQEVSTJZSA-N 378.520 4.201 0 40 GIAB CC(C)n1c([C@@H](C)NC(=O)CCc2nc3ccccc3[nH]2)nc2ccccc21 19718006 FBBUELWECWKENP-OAHLLOKOSA-N 375.476 4.304 0 40 GIAB CCn1cc(NC(=O)CC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1 19748893 QTGZAVKTNNOMGD-UHFFFAOYSA-N 394.441 4.163 0 40 GIAB CCc1cccc(C)c1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937599 KHASZEXZGNNUJN-UHFFFAOYSA-N 381.863 4.142 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccccc2F)cc1 20048878 NUONKIVBOUQTIE-AWEZNQCLSA-N 379.522 4.365 0 40 GIAB COC(=O)c1ccc(-c2ccc(I)cc2C(F)(F)F)o1 20220901 LASGTOFCISIPAC-UHFFFAOYSA-N 396.102 4.357 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc(CN2CCCCC2)cs1 22290250 ZFQXHRNSFYLSPB-UHFFFAOYSA-N 399.545 4.208 0 40 GIAB COc1ccc(OCC(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1 22769026 HFGZAZDRKCDFFH-UHFFFAOYSA-N 379.368 4.219 0 40 GIAB Clc1cccc(Cl)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 23477198 XRFNOQRWIWZBOS-UHFFFAOYSA-N 379.287 4.040 0 40 GIAB Cc1cccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n12 23654183 NAZZHJRBEVPWIO-UHFFFAOYSA-N 399.476 4.029 0 40 GIAB Cc1ccsc1CN(C)Cc1nnc(C(=O)Nc2ccc(Cl)cc2)s1 24573686 FOTQMVKXVSTQJN-UHFFFAOYSA-N 392.937 4.446 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNCc1ccccc1Cn1cccn1 24754394 MYLXYCHYHPHFOS-UHFFFAOYSA-N 385.515 4.083 0 40 GIAB CCNc1nnc(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)s1 26739734 YOMDLIBYTUDDES-ZDUSSCGKSA-N 384.530 4.231 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)[C@H]1C[C@@H]1c1ccccc1 27921164 VGFZEQNYLLLASX-MOPGFXCFSA-N 396.288 4.436 0 40 GIAB COc1ccc(C)cc1-c1csc(NC(=O)c2ccc3c(c2)CCC(=O)N3)n1 29353648 NOKKSAOUIDNZFQ-UHFFFAOYSA-N 393.468 4.264 0 40 GIAB COc1ccc(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 30773207 SOVMMIBRSWIDHR-UHFFFAOYSA-N 387.439 4.484 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCc3nc4cc(Cl)ccc4c(=O)[nH]3)csc2C1 32666603 ITRUEJLTTSIXRN-SNVBAGLBSA-N 388.876 4.120 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2coc(-c3ccccc3)n2)c(OC)c1 32836799 MTKYSQUCIGGMOF-FQEVSTJZSA-N 392.455 4.265 0 40 GIAB O=S(=O)(Nc1ccccc1SCC(F)(F)F)c1ccc2c(c1)CCO2 32899949 DPBWJVUSJOVENE-UHFFFAOYSA-N 389.420 4.077 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCc1c[nH]c2ccccc12 32983415 LWOPYXKXRXWLQN-UHFFFAOYSA-N 378.432 4.182 0 40 GIAB CCOc1ccc(-n2nnc(-c3nc(-c4cccc(OC)c4)cs3)c2N)cc1 33265154 SNMARGRLQBJFAO-UHFFFAOYSA-N 393.472 4.047 0 40 GIAB O=S(=O)(Cc1csc(-c2ccccc2Cl)n1)c1ncccc1Cl 45341633 DYGDEVJTMFRSHS-UHFFFAOYSA-N 385.297 4.486 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccn2)CC1 45756006 CFLTXGOHRFRIGC-UHFFFAOYSA-N 379.291 4.175 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1Cl 46418547 ZPEZHSCWUUBORU-INIZCTEOSA-N 393.270 4.245 0 40 GIAB CC(C)c1nc2cc(NC(=O)c3ccc(N4C[C@H](C)O[C@@H](C)C4)nc3)ccc2o1 48290980 YEDQZAWHNQSEAJ-GJZGRUSLSA-N 394.475 4.212 0 40 GIAB CCc1cccc(-n2nnc(C(=O)NC3CCCCCC3)c2-c2cccnc2)c1 49003749 PKKJWIWWJHNLCW-UHFFFAOYSA-N 389.503 4.344 0 40 GIAB COC(=O)c1ccc(CN2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)cc1 49377672 AJLHLRSTMWWOEB-UHFFFAOYSA-N 395.434 4.042 0 40 GIAB CCOc1cc2c(c3[nH]c(C(=O)N4CCCc5ccccc54)cc13)O[C@H](C)C2 58162651 NDAGIDFCAGYESL-CQSZACIVSA-N 376.456 4.483 0 40 GIAB CCN1c2ccc(C(=O)NC3CCCCCC3)cc2-c2ccccc2S1(=O)=O 64743519 JGBPPILNMYUPRH-UHFFFAOYSA-N 398.528 4.335 0 40 GIAB O=C(c1cnc2ccc(Cl)cc2c1NCc1cccs1)N1CCOCC1 67288402 FLXLOLHNBYWBLA-UHFFFAOYSA-N 387.892 4.034 0 40 GIAB O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCCc2ccccc21 71800164 IRETWXHMGWCLGX-CQSZACIVSA-N 379.338 4.177 0 40 GIAB CCc1ccc([C@H](NC(=O)C(=O)Nc2ccnn2C2CCCC2)C(C)C)cc1 72309178 PJILJPSZMPLBJG-HXUWFJFHSA-N 382.508 4.013 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 72349423 ZHPNOCAKQOVYLK-SFHVURJKSA-N 375.447 4.231 0 40 GIAB Cc1cc(F)ccc1CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2 89587641 WJBXAAXHWMRWIF-UHFFFAOYSA-N 396.491 4.475 0 40 GIAB O=C(Cc1ccc(OC(F)F)cc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 89866475 IWKHURDJGIRAOI-OAHLLOKOSA-N 385.414 4.113 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1 90607216 GLWJSUWZBOJGIX-UHFFFAOYSA-N 383.455 4.149 0 40 GIAB O=C(Cc1ccccc1Br)NCc1ccccc1N1CCCCC1 95465945 QITYSVKGIVROQR-UHFFFAOYSA-N 387.321 4.298 0 40 GIAB Cc1c(CCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)oc2c(C)c(O)ccc12 100787704 OKXZSMGKPOCNGM-UPCLLVRISA-N 397.515 4.475 0 40 GIAB CCCc1nc(S/C(=C\c2cc(Cl)c(OC)c(OCC)c2)C(=O)O)n[nH]1 213379752 NEPUVCBNSYCBRT-LCYFTJDESA-N 397.884 4.036 0 40 GIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCCN1CCCc2ccccc21 219618002 YIIGAOGDODJITF-NRFANRHFSA-N 386.923 4.457 0 40 GIAB COc1ccc(CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1C 222540560 FSLJMDXKVCSDCT-UHFFFAOYSA-N 380.488 4.201 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CSCc2ccccc2F)CC1 222701735 XQBKRKFWNTWBOL-UHFFFAOYSA-N 392.927 4.370 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223194368 MIBLQUUPAVPUBZ-GOSISDBHSA-N 393.314 4.089 0 40 GIAB CN(C)c1nc(N2CCCCC2)ncc1NC(=O)Nc1ccc2ccccc2c1 224144612 YWBZFAZJKPXEEV-UHFFFAOYSA-N 390.491 4.330 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224259951 ITXPVGDMIQLGDQ-QFIPXVFZSA-N 380.532 4.098 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1ccc(N2CCCCS2(=O)=O)cc1 224379335 RGIDXADGPNYFTM-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(F)cc2F)c(Cl)c1Cl 224625489 OCPVHJNRJONPGX-UHFFFAOYSA-N 382.215 4.105 0 40 GIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 225687036 INQRVUJPUNWJQS-UHFFFAOYSA-N 384.482 4.037 0 40 GIAB Nc1ccc(NC(=O)/C=C/c2ccc(Br)cc2)c(Br)c1 227157910 JDIJNBGKEIABSJ-FPYGCLRLSA-N 396.082 4.446 0 40 GIAB COc1ncccc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257341984 ZMPQJOHQTKFREV-LJQANCHMSA-N 395.434 4.176 0 40 GIAB CCOc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1 409117358 QYYJONSKLZHYQR-UHFFFAOYSA-N 383.469 4.465 0 40 GIAB Cn1cc(CN2CCC[C@@](O)(C(F)(F)F)CC2)c(-c2cc3ccccc3o2)n1 585084536 PXLHEFCQPJHZBK-IBGZPJMESA-N 393.409 4.113 0 40 GIAB O=C([C@H]1C[C@@H]1c1ccccc1OC(F)(F)F)N1CCc2ccc(O)cc2CC1 607385411 RQEKEEJKKCFGRX-MSOLQXFVSA-N 391.389 4.022 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1C[C@H]1CCCCN1Cc1ccccc1)c1ccccc1O2 1615614704 JLGWSLKXFOKJCB-ZILOHOTNSA-N 391.515 4.306 0 40 GIAB CC(C)[C@H](O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C 1652374090 WECRPKTYIAZAPQ-CQSZACIVSA-N 394.949 4.424 0 40 GIAB CC(C)Sc1ccc(CC(=O)NC[C@@H](O)c2ccc(-c3ccco3)o2)cc1 1775965874 NFKNOWIYEWPATF-QGZVFWFLSA-N 385.485 4.432 0 40 GIAB CCOc1c(Br)cc(CNc2ccc3c(c2)OCCO3)cc1OC 624040 BQFZEMZEPDSJKL-UHFFFAOYSA-N 394.265 4.240 0 40 GIAB Cc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Cl)c2)cc1 714593 POSSECWWUGJXOJ-KRWDZBQOSA-N 382.769 4.258 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1 722638 RABABCQPRIDTFE-UHFFFAOYSA-N 381.213 4.331 0 40 GIAB CNC(=O)CN1c2ccccc2C(C)(C)[C@@]12C=Cc1c(ccc3ccccc13)O2 1086438 RZQMOBQJHLCVOO-VWLOTQADSA-N 384.479 4.486 0 40 GIAB O=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)N1CCCCCC1 1371785 KWHSTTZCZQLKEA-UHFFFAOYSA-N 376.485 4.167 0 40 GIAB Cc1nc(-c2ccncc2)ncc1C(=O)Nc1ncc(C(F)(F)F)cc1Cl 1397314 KJVWEQXNZASEEY-UHFFFAOYSA-N 393.756 4.167 0 40 GIAB C[C@@H]1S[C@]2(C(=O)Nc3ccc(Cl)cc32)N(c2ccc(Cl)cc2)C1=O 1609976 LFRJZJZRKNOYKS-HUTHGQBESA-N 379.268 4.267 0 40 GIAB O=C(O)CC(CC(=O)O)[C@H](c1ccccc1)c1ccccc1Br 2044205 VFCAYEIZXIDRCC-SFHVURJKSA-N 377.234 4.147 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C\c3cccc(OC)c3OC)C2=O)cc1 2420064 TXKBLHBUCZCHAY-ATVHPVEESA-N 385.441 4.343 0 40 GIAB COc1cccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)c1OC 3266757 YDCHPMLKSNMETJ-OAQYLSRUSA-N 376.408 4.485 0 40 GIAB COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc(Cl)c2)c1 3324767 ACEAWHCQGPPZNV-UHFFFAOYSA-N 393.830 4.328 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(N2CCCCC2)cc1 3377093 PYTXDJDEKKGBMZ-UHFFFAOYSA-N 389.455 4.021 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 3553946 XETXRLGZOTVZQY-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB OC1=N[C@H](c2ccc(O)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 3667903 WYFJZBXPAKAKRB-FQEVSTJZSA-N 391.496 4.441 0 40 GIAB CCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Br 4017173 SABOLVNAAUENBB-INIZCTEOSA-N 395.297 4.201 0 40 GIAB O=C(N[C@@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl 4256378 BWLZXYIDYDTMRJ-PDQODMTBSA-N 382.287 4.393 0 40 GIAB O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1 4589374 CEFPPYZBNWPHJA-UHFFFAOYSA-N 396.295 4.220 0 40 GIAB CCCOc1ccc(S(=O)(=O)Nc2cccc3cn[nH]c23)c2ccccc12 4593866 PDXQUUONXCFNNP-UHFFFAOYSA-N 381.457 4.306 0 40 GIAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C(C)C 4677793 QRQKDYNGKYZNDA-UHFFFAOYSA-N 385.514 4.441 0 40 GIAB CCC[C@@H](C)c1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 4731871 AOEGTKCLGWPCAR-NEPJUHHUSA-N 392.912 4.087 0 40 GIAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1 4905905 INOUMFQXIVKATL-UHFFFAOYSA-N 390.870 4.417 0 40 GIAB Cc1ccc(N2C(=O)C[C@]3(CC(c4ccc(Cl)cc4Cl)=NO3)C2=O)cc1 5025665 YONAMRZSHNCDFI-LJQANCHMSA-N 389.238 4.129 0 40 GIAB CCN(CC)C(=S)SCC(=O)Nc1ccccc1C(=O)c1ccccc1 5987907 RSEQVXHGBRQLSJ-UHFFFAOYSA-N 386.542 4.216 0 40 GIAB COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 6381664 CZFBVFPFYSDAIN-QFIPXVFZSA-N 385.467 4.214 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 6392444 RIVAWZQCNIAVRO-UHFFFAOYSA-N 394.368 4.335 0 40 GIAB O=C(CSc1nc2ccccc2o1)N1N=C(c2ccco2)C[C@H]1c1ccco1 6880520 DHHODVNPBDZAOH-HNNXBMFYSA-N 393.424 4.484 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c(OC)c1 7388847 IBQZTFALFWGBRZ-UHFFFAOYSA-N 392.480 4.082 0 40 GIAB C[C@H]1C[C@H](OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C(=O)O1 7394106 HSAJXEHMNJSTSE-LRDDRELGSA-N 399.493 4.449 0 40 GIAB CCOc1ccc(NC2=NN=C(c3ccc(NC(=O)CC)cc3)CS2)cc1 7849667 BRVJYROAZKHKRV-UHFFFAOYSA-N 382.489 4.353 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 8025809 PLLKIBSYBLDYJQ-KRWDZBQOSA-N 389.503 4.419 0 40 GIAB COc1cc(NC(=O)c2cc3cc(F)ccc3s2)c(C(=O)O)cc1OC 8132801 ZKJNQQRPTQGBNY-UHFFFAOYSA-N 375.377 4.008 0 40 GIAB Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21 8215559 VSNUCOVVGJPDFJ-HSZRJFAPSA-N 393.414 4.043 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1 8470100 GBXBTZHVZCYKHD-GIDUJCDVSA-N 386.407 4.289 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc(-n2cccn2)cc1 9112617 GDUONIFUEGHXAP-UHFFFAOYSA-N 389.286 4.250 0 40 GIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1 9901318 DCFIKKAUGXRQSQ-CYBMUJFWSA-N 399.288 4.283 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10366619 SKHXXRCWNBKYNM-AWEZNQCLSA-N 394.924 4.004 0 40 GIAB Cc1onc(-c2cccnc2)c1C(=O)N[C@H](Cc1cccs1)c1nccs1 12226017 IRWOEKUFDUWBDQ-OAHLLOKOSA-N 396.497 4.277 0 40 GIAB O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccccc1 12293367 MBPVCSLHIRXDDK-XZOQPEGZSA-N 389.495 4.224 0 40 GIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cccc3ccccc23)C1=O 12582581 CDILMTZXOZQHHL-DEOSSOPVSA-N 398.418 4.236 0 40 GIAB CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1ccccc1OC 12592532 NEOKSRKVBRIPKD-UHFFFAOYSA-N 397.500 4.347 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1OC[C@H]1CCCO1 12606779 DAQCDAUXYVGPAP-LJQANCHMSA-N 380.488 4.405 0 40 GIAB COc1cccc(-c2nn(CN3CCC[C@@H]3c3ccccc3)c(=S)n2C)c1 12813384 ASCHYXQHEBJXQM-LJQANCHMSA-N 380.517 4.421 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12852999 BGMSIZZOLFKIKU-MLGOLLRUSA-N 378.881 4.044 0 40 GIAB Cc1cc(Br)ccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1 12876422 UXVATUCPYSMGTH-ZDUSSCGKSA-N 391.265 4.011 0 40 GIAB Cc1csc(=O)n1CC(=O)Nc1ccccc1-c1nc2ccccc2s1 12897938 WAVMPGSYNYYBRZ-UHFFFAOYSA-N 381.482 4.134 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@H](C)c1ccccc1 12977144 AYGPWFZOEXILEP-AWEZNQCLSA-N 383.879 4.119 0 40 GIAB CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1C1CC1 14118646 GIJFXUSUWCGGNV-UHFFFAOYSA-N 386.521 4.347 0 40 GIAB CCCCN(C(=O)c1ccc(-c2ccccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 14230352 IUBLHSRAMJRPHG-CQSZACIVSA-N 395.908 4.029 0 40 GIAB O=C(CSCc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1 14871110 XOFVBMODDZMJNX-UHFFFAOYSA-N 376.909 4.049 0 40 GIAB Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 15220245 LJGSRDLDVCJUBR-KRWDZBQOSA-N 377.440 4.406 0 40 GIAB CCC[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1 15301273 KTKPLEQZKVNFIT-LEWJYISDSA-N 394.515 4.252 0 40 GIAB CC(C)c1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1 17028299 DDSYMFHGBZQFLQ-UHFFFAOYSA-N 384.244 4.327 0 40 GIAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2)CC1 19700171 ISCOSGYBOROIDO-UHFFFAOYSA-N 399.538 4.320 0 40 GIAB Nc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)o2)cc1 19849517 CEUIRMUKDTXSGY-UHFFFAOYSA-N 395.271 4.356 0 40 GIAB Cc1c(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)oc2ccccc12 19901887 UUTVTUCKUCGJLX-IBGZPJMESA-N 398.890 4.198 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937618 QEFGASCURXOQQZ-UHFFFAOYSA-N 388.254 4.233 0 40 GIAB CC[C@H](C)[C@@H](N)C(=O)Oc1ccc2c(=O)c(-c3cccc(F)c3)c(C)oc2c1 20111202 BUQUFFQFNJQQKO-FKIZINRSSA-N 383.419 4.186 0 40 GIAB biogenic Cc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 20482905 MSCJBFHJPLZKMQ-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB COc1ccc(N[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC(F)F 22766103 KOHXKXDHKCBYQI-NSHDSACASA-N 380.391 4.127 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccccc1-n1cncn1 25004774 NVPGSNJAVLFONU-UHFFFAOYSA-N 393.834 4.147 0 40 GIAB COc1ccc([C@@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c2nccn2C)cc1 29132297 RVXLPNKYQYRJBY-OAQYLSRUSA-N 388.471 4.046 0 40 GIAB CC(C)CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)CC1=O 29786722 OVOHGPFUTRZNFF-WMZHIEFXSA-N 390.483 4.143 0 40 GIAB Cc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(C)s1 32739533 CPSQSJNDNIQSOS-UHFFFAOYSA-N 380.498 4.469 0 40 GIAB O[C@@H](CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 32750941 BIGOQJAJPKNPGW-CVEARBPZSA-N 387.530 4.011 0 40 GIAB CCOc1cc(C(=O)NCCCOC)cc(Cl)c1OCc1ccccc1 33785470 PNYNTBVBLHNWPX-UHFFFAOYSA-N 377.868 4.084 0 40 GIAB Cc1ccc(Cn2c(S[C@H](C)c3nc(C)no3)nc3ccccc3c2=O)cc1 36694664 VJOLSYFXMVHGFY-CQSZACIVSA-N 392.484 4.298 0 40 GIAB Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(Br)c1 37274554 KLTBOHHWGKHMBL-UHFFFAOYSA-N 390.064 4.356 0 40 GIAB COc1ccc(OC)c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 39772734 AKKZHSRMNOTDNB-UHFFFAOYSA-N 388.895 4.208 0 40 GIAB CCOc1ccccc1N[C@@H](C)C(=O)Nc1ccc(Br)cc1F 40001133 UZFHXMLSDNUOFS-NSHDSACASA-N 381.245 4.426 0 40 GIAB O=C(NCCc1ccc(F)cc1)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 40139387 YDPANRRGVZLBGW-OAQYLSRUSA-N 391.446 4.047 0 40 GIAB Cc1nc(NC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)sc1C 40287769 CNBZDLVTNLGMMP-UHFFFAOYSA-N 382.441 4.411 0 40 GIAB CC1(C)NC(=O)N(CCCSc2ccc(Cl)c(C(F)(F)F)c2)C1=O 42113803 ARIAKUBDWBCJOG-UHFFFAOYSA-N 380.819 4.171 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1cccc2ccccc12 43544854 AXBUQSLJICURLA-KXBFYZLASA-N 378.497 4.383 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)nc1 44466219 YVBVNVHFMYRTHS-UHFFFAOYSA-N 387.483 4.268 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCOc1ccc(Cl)cc1 46573859 ZHESHCALSZLJEQ-UHFFFAOYSA-N 383.879 4.012 0 40 GIAB CN(Cc1cc(Br)cs1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 48365614 KKZFOIFHIWUCMA-CQSZACIVSA-N 386.698 4.126 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@@H]2CC(C)(C)Cc3oc(C)cc32)c(C)n1 58393699 QHBJILXHQOKIOX-QGZVFWFLSA-N 387.549 4.479 0 40 GIAB Cc1cc(CNC(=O)c2cccnc2N2CCCCC2)c2[nH]c(C)c(C)c2c1 58441931 ZEWHOFYQUMODLK-UHFFFAOYSA-N 376.504 4.408 0 40 GIAB Cc1cc(NC(=O)C(Cl)(Cl)Cl)cc(C)c1I 59294122 OSJRBSWFXHQBTG-UHFFFAOYSA-N 392.451 4.217 0 40 GIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)ccc21 64947109 LZWWJZDMYVXAHJ-UHFFFAOYSA-N 376.503 4.007 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CS(=O)(=O)c1nnc(N2CCCC2)s1 67720279 HHDBKXBGZYWUDL-UHFFFAOYSA-N 393.578 4.027 0 40 GIAB COc1ccc([C@H](CNc2cc(-c3cc(C(C)C)n[nH]3)nc(C)n2)N(C)C)cc1 72373216 KAPGOMJPQIOIIE-NRFANRHFSA-N 394.523 4.022 0 40 GIAB Cc1ccc(F)cc1NC(=O)NCC1(N[C@@H](C)c2ccccc2)CCOCC1 95959308 APBYUMIWNSZNLZ-KRWDZBQOSA-N 385.483 4.156 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[C@@H](S(=O)(=O)c2ccccc2)C1 96025423 IZCPHPIJSFLTBX-CQSZACIVSA-N 399.299 4.074 0 40 GIAB CS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2-c2ccsc2)cc1 96122912 DDGJZSNTFSCOSF-UHFFFAOYSA-N 399.537 4.068 0 40 GIAB Cn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)NCc1ccccc1 96147609 FMACGURBBFDLEK-UHFFFAOYSA-N 397.482 4.024 0 40 GIAB CC(C)c1csc(NC(=O)c2cccc(-n3nc(C(F)(F)F)cc3O)c2)n1 100777085 OSWXELIFEQWKSK-UHFFFAOYSA-N 396.394 4.429 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@@H]2c2ccc(O)cc2)C[C@H](c2cccs2)C1 102742394 XLBOTEOPWNUTTI-APPDUMDISA-N 380.429 4.466 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220557818 LIDPZNPHQAUOBT-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 221932394 UGXIXZLBSIFVFE-SAKMYQHLSA-N 384.378 4.120 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1 222887172 JGNADRVEWVAAFE-SFTDATJTSA-N 392.528 4.263 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224136150 SVVZNNLKCFVINY-HXUWFJFHSA-N 380.532 4.035 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccccc1 224357282 FERNHQAKXPMULO-UHFFFAOYSA-N 398.459 4.293 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1COc1ccc(Cl)c(C)c1 224549673 XPVQBDMJYRRUCE-OAHLLOKOSA-N 391.895 4.391 0 40 GIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1F 224894347 VEAMFGBDNNMAQV-WOJBJXKFSA-N 380.492 4.353 0 40 GIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)CC1 225050312 SDLOQNLDUXPILY-UHFFFAOYSA-N 395.528 4.084 0 40 GIAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccccc3)CC2)s1 225493930 MBYVBYFBKJPRDN-UHFFFAOYSA-N 390.578 4.137 0 40 GIAB O=C(NC[C@](O)(c1ccoc1)c1cccs1)c1ccccc1C(F)(F)F 245070484 QLRVMOPKEVWRNE-KRWDZBQOSA-N 381.375 4.026 0 40 GIAB C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)[C@H](C)C1 245232571 XYFJGNDRIGZIKX-FOCJUVANSA-N 396.413 4.397 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCSCC1)Nc1ccc(C(F)(F)F)cc1 253407425 WJGKXGCOESDMRH-OAHLLOKOSA-N 399.438 4.210 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257278705 ODHRQDZUFFOWSX-QGZVFWFLSA-N 384.867 4.020 0 40 GIAB CC(C)N(C)C(=O)c1ccc2c(c1)C1(CCO2)CCN(Cc2ccccc2)CC1 306134567 NSFCPPQYGQXSMB-UHFFFAOYSA-N 392.543 4.483 0 40 GIAB Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 408555581 GJTPWLALDFMSFW-UHFFFAOYSA-N 386.517 4.120 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)SCc2ccccc2)sc2c1CCC2 408564625 YVZGUWSEOLTQRE-LBPRGKRZSA-N 375.515 4.284 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)cc2C)cc1 408712542 IJIXKKQLPKSJFG-XGHQBKJUSA-N 398.528 4.023 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409209514 CBZZVDBOAZPFLE-MRACZJACSA-N 388.272 4.371 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3O)[C@@](O)(C(F)(F)F)[C@@H]2C1 409362874 HDHGHFIGWDRNCJ-TVZGQMOCSA-N 398.425 4.307 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC[C@@H](CCO)c1cccs1 575605559 BIVSLYFHDHGEQC-AWEZNQCLSA-N 381.925 4.231 0 40 GIAB Cc1nc(CN2C(=O)CC[C@]23CCCN(CCc2ccccc2)CC3)cs1 585100549 NCECNUWTKVRNAW-QFIPXVFZSA-N 383.561 4.041 0 40 GIAB O=C(NC[C@H]1OCCc2cn(Cc3ccccc3)nc21)c1ccc2ccccc2c1 585111393 RWTJPGQIKCFLPH-HSZRJFAPSA-N 397.478 4.128 0 40 GIAB CCN1CCCCCN(C(=O)C2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582694 IHSNLJGOKRNEFF-IRLDBZIGSA-N 398.547 4.261 0 40 GIAB O=C(NCc1ccccc1COc1ccccc1Cl)N1CC2(C1)CC2(F)F 654459305 SUWUDPGPLIBPJZ-UHFFFAOYSA-N 392.833 4.470 0 40 GIAB CCc1ccc([C@H]2CCCN(C(=O)[C@]3(C)Cc4ccc(C)cc4C(=O)O3)C2)cc1 1525459606 FFGWMTWTDHPTJF-OFVILXPXSA-N 391.511 4.435 0 40 GIAB O=C(Nc1ccccc1Cl)N1CC[C@H](Oc2ccncc2Br)C1 1775974245 ZGHHQLWOYQYHQL-NSHDSACASA-N 396.672 4.183 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2n[nH]c3ccccc23)CN1c1ccc(F)cc1 2037977958 ACBDKZXCTYFMIY-QHCPKHFHSA-N 392.478 4.366 0 40 GIAB COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)c1 712766 BRFBDFGBLNJJRD-QQNJPBSNSA-N 395.458 4.266 0 40 GIAB O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccnc1 808614 PWKJVXKKVOSNIA-ZDUSSCGKSA-N 379.074 4.273 0 40 GIAB Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2Cl)s1 1330232 KVPBZSNAOWHSNM-UHFFFAOYSA-N 376.909 4.416 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1 1344935 BPXSPJWBFHJQIQ-GJZGRUSLSA-N 393.478 4.294 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1 1346681 KXQPSBCNRWOQCM-UHFFFAOYSA-N 395.875 4.200 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)cc1F 2359628 DDBHGWSEOSJMFM-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB CCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc12 2417752 OMBJGPSSZVDMKB-UHFFFAOYSA-N 378.407 4.170 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)OCCOc2ccc(F)cc2)c1 2640545 JAEFOXANNAAWMF-UHFFFAOYSA-N 385.391 4.245 0 40 GIAB CCOC(=O)c1cc(CC)sc1NC(=O)Cc1coc2cc(OC)ccc12 3406806 IWJOTLYFMJXVPV-UHFFFAOYSA-N 387.457 4.423 0 40 GIAB COc1ccccc1[C@H](CNC(=O)CCc1c[nH]c2ccccc12)N1CCCC1 3432628 DTEVWWNOMKIIOG-QFIPXVFZSA-N 391.515 4.062 0 40 GIAB CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCCC 4087518 HRYGMYXZYQPRAE-UHFFFAOYSA-N 390.597 4.413 0 40 GIAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc2c(c1)OCCO2 4194622 RVVBIYFYRKLZTJ-UHFFFAOYSA-N 395.465 4.443 0 40 GIAB CCn1c2ccccc2c2nnc(SCc3nnc(-c4ccccc4)o3)nc21 4500879 CBJYNFJYRJWBOF-UHFFFAOYSA-N 388.456 4.342 0 40 GIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)coc3C)c3ccccc32)cc1 4555169 JYXULCKHFKGLHL-XMMPIXPASA-N 389.451 4.212 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1 4816486 UWLUMNNCHCFLMJ-WOJBJXKFSA-N 390.487 4.400 0 40 GIAB COc1ccccc1-n1cnnc1S[C@H](C)c1nnc(-c2cccs2)o1 5278619 BPMNCSMZSYCMIM-LLVKDONJSA-N 385.474 4.241 0 40 GIAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCc2ccccc2C1 5938108 BYZFGHPYGRBSHN-UHFFFAOYSA-N 375.799 4.106 0 40 GIAB COc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1Cl 6462897 LJWAUUMPLXEAGS-UHFFFAOYSA-N 381.866 4.191 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)cc1 6485589 BDKJXLZMTAIWCT-UHFFFAOYSA-N 377.469 4.419 0 40 GIAB CCc1cccc(C)c1NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 6876386 MPNYNYCFCGSYBT-UHFFFAOYSA-N 394.427 4.096 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2O[C@H](C)CC)C1=O 7071559 OIHOKDXHPGJETQ-HBPRWMASSA-N 391.489 4.242 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSCCOc1ccc(Br)cc1 7094571 QVJSXXDUYHAQPE-BBRMVZONSA-N 386.355 4.256 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1cc(Cl)nc(Cl)c1)O[C@H](C)C2 7718284 JDROKWJQZSFVBM-SNVBAGLBSA-N 381.259 4.041 0 40 GIAB COCCn1c(SCc2cc(-c3cccs3)on2)nc2ccccc2c1=O 7725853 BBYVXMMMMKVHQH-UHFFFAOYSA-N 399.497 4.052 0 40 GIAB CCOC(=O)CCC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 7961903 CVFUKBZSEYZHIL-QGZVFWFLSA-N 398.890 4.413 0 40 GIAB CCc1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 8040885 AEDRSXYFWSSMDV-UHFFFAOYSA-N 394.924 4.087 0 40 GIAB Cc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 8113239 KRDVVLXCIBQBGV-UHFFFAOYSA-N 378.881 4.188 0 40 GIAB CC(C)c1ccccc1OC[C@H](O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 8150741 UTUASHKNRICHSN-TZIWHRDSSA-N 397.515 4.158 0 40 GIAB CNCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 8377052 GYQHISHDWWKFGP-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB Fc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1 8427828 XNRJWRNUGWETSX-UHFFFAOYSA-N 384.392 4.130 0 40 GIAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 8664917 VDWBDMFFVMPYFF-NRFANRHFSA-N 382.419 4.242 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)cc1 8867767 CWRMJLWLATUSFK-LJQANCHMSA-N 397.858 4.418 0 40 GIAB CSCC[C@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)NCc1ccccc1 9195298 KTORLDZDAAJJTA-MHJFOBGBSA-N 390.593 4.003 0 40 GIAB CCN1CCN(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CC1 11946595 YONFBNFBUSHVSM-UHFFFAOYSA-N 390.531 4.271 0 40 GIAB C[C@@H]1CCc2ccccc2N1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12760011 YMSTXSGRGYUOFU-QGZVFWFLSA-N 395.462 4.367 0 40 GIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1cc(-c2ccc(Cl)cc2)on1 12856640 FHVRHUZWAJGTEA-UHFFFAOYSA-N 392.846 4.170 0 40 GIAB Cc1ccc(COc2ccccc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13940331 ZAGMECKSEXUWMR-HYARGMPZSA-N 398.487 4.344 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)c1 15637381 SZMRRROOHCDISH-UHFFFAOYSA-N 384.457 4.397 0 40 GIAB COc1ccccc1OCCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 16967188 YSXISKQJERJDLS-SFHVURJKSA-N 381.476 4.244 0 40 GIAB Cc1ccc(C)c([C@@H](NC(=O)[C@H](c2ccc(F)cc2)N(C)C)c2ccncc2)c1 19132168 GDXZUXWTONVCDX-GOTSBHOMSA-N 391.490 4.346 0 40 GIAB Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(N(C)C)n1 19240900 WCKOZSCGIKJVRJ-NRFANRHFSA-N 399.498 4.046 0 40 GIAB O=C1N[C@@H](c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)Nc2ccccc21 19355684 YIZLLGMDHXTWPI-DZGCQCFKSA-N 390.283 4.413 0 40 GIAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(CC(C)C)CC1 19694110 NZCSIUPTHZHHDR-UHFFFAOYSA-N 398.551 4.062 0 40 GIAB CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N1CCc2ccccc2C1 20121039 BDKJPZUOKPYOFX-IBGZPJMESA-N 381.911 4.229 0 40 GIAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1c2ccccc2C[C@@H]1C 20882521 BSAJHZYQLJKMBH-STQMWFEESA-N 394.525 4.402 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2ccc(SC)cc2)c(=O)c2cc(OC)ccc21 22236082 FDGQPVHQCISFFH-CQSZACIVSA-N 396.512 4.243 0 40 GIAB CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(OC)c3OC)cc21 22502918 ZDNDAPYQAFEQFE-UHFFFAOYSA-N 383.448 4.037 0 40 GIAB Cc1cc(C)c([C@H](C)NC(=O)C(=O)Nc2cccc(Br)c2)cc1C 22540686 IASWBAISVINLGV-AWEZNQCLSA-N 389.293 4.190 0 40 GIAB Fc1ccccc1-c1ccc(CNCc2ccccc2CN2CCOCC2)o1 23846668 ZIXOPYJVGGVSEZ-UHFFFAOYSA-N 380.463 4.208 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 24842148 FDZYZONYUQYSAP-UHFFFAOYSA-N 375.472 4.032 0 40 GIAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1cc(F)ccc1F)O[C@H](C)C2 24985826 QQHKAHSIMUNCFI-VXGBXAGGSA-N 376.403 4.126 0 40 GIAB CCCc1ccc([C@H](NC(=O)Cn2cccc(C(F)(F)F)c2=O)C(C)C)cc1 25274969 HMIDBYCPVCTZTI-LJQANCHMSA-N 394.437 4.333 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)o1 27600718 ZGALOAPQUZHYSA-CSKARUKUSA-N 390.395 4.221 0 40 GIAB Cc1cccc(C(=O)NCCCOC2CCCCC2)c1NC(=O)c1ccco1 32906384 WEVCSVPAJIIMGS-UHFFFAOYSA-N 384.476 4.310 0 40 GIAB CCOc1ccccc1NC(=O)CSCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33064132 QSVCYSPYQZGPJQ-UHFFFAOYSA-N 396.512 4.416 0 40 GIAB Cc1cccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)c1 33089181 ACTHHOUOCWXPHA-LBPRGKRZSA-N 397.272 4.442 0 40 GIAB CN(CCOc1ccc(F)cc1)C(=O)c1ccc2c(c1)nnn2C1CCCCC1 35322647 MCZSDVDAUNJDPT-UHFFFAOYSA-N 396.466 4.227 0 40 GIAB C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(Cc2ccsc2)CC1 36723523 NNRDEHUSLBANIG-AWEZNQCLSA-N 376.476 4.372 0 40 GIAB CCCc1nnsc1C(=O)Nc1cc(C)nn1-c1nc2ccc(C)cc2s1 38488588 HDMPDJYDVARSJT-UHFFFAOYSA-N 398.517 4.155 0 40 GIAB CC[C@@H](C(=O)Nc1nn2c(-c3ccc(C)c(F)c3)nnc2s1)c1ccccc1 41076570 STNNSIHYDTTWNN-OAHLLOKOSA-N 395.463 4.433 0 40 GIAB Cc1ccccc1-n1ncc(C(=O)Nc2ccc3c(c2)OCO3)c1C(F)(F)F 46111650 UEUQCHPDHNVCCN-UHFFFAOYSA-N 389.333 4.181 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)OCc1nc2ccccc2n1C(F)F 47771132 LHROGGNQPQOHSC-UHFFFAOYSA-N 383.354 4.147 0 40 GIAB Cc1c(C(=O)N2CCC[C@@H](C(=O)Nc3nccs3)C2)sc2ccccc12 48362564 OPHDWMFPJATEFV-CYBMUJFWSA-N 385.514 4.157 0 40 GIAB COc1cc(/C=C/C(=O)NCCc2nccs2)cc(Cl)c1OCC(C)C 50468096 AZGGURVFVJXBNT-SNAWJCMRSA-N 394.924 4.212 0 40 GIAB Cc1nc(C)c([C@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2)s1 56487002 IXXDPMZCJSZUPN-YOEHRIQHSA-N 389.521 4.203 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)ccc2n1C 58168047 JPSWGTRBAYRARU-LJQANCHMSA-N 391.471 4.020 0 40 GIAB O=C(Cn1ccc2ccn(Cc3ccccc3)c2c1=O)Nc1cccc(Cl)c1 62007325 PTRKXATXBFHHRC-UHFFFAOYSA-N 391.858 4.143 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2nc(-c3cccs3)no2)c1 68018108 WXXXAFFFBWXJOD-CQSZACIVSA-N 385.489 4.314 0 40 GIAB O=C(NCC1CCN(c2nc3ccccc3o2)CC1)Nc1c(F)cccc1F 70932487 WTBXRMKJCXZHLX-UHFFFAOYSA-N 386.402 4.144 0 40 GIAB CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccncc2)C12CCCC2 71280382 KMRRRWHADJLAQR-HXUWFJFHSA-N 377.488 4.229 0 40 GIAB O=C(Cc1cn2ccsc2n1)N(Cc1ccc(F)cc1F)C1CCCC1 78282075 QOYAMUIAJKMLBP-UHFFFAOYSA-N 375.444 4.188 0 40 GIAB CC(NC(=O)c1cccc(N2CCOC2=O)c1)(c1ccccc1)c1ccccc1 78418506 ATZGSXXZRKXTMG-UHFFFAOYSA-N 386.451 4.337 0 40 GIAB COc1ccc([C@H](C)C(=O)Nc2ccc(OCc3noc(C4CC4)n3)cc2)cc1 95957433 FGWQFIWLPVQTNT-AWEZNQCLSA-N 393.443 4.277 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cccc(-c4ncn[nH]4)c3)sc2C)cc1 95981508 TWUSPMUJWKRHSP-UHFFFAOYSA-N 391.456 4.165 0 40 GIAB COc1ccc(Cl)cc1NC(=O)N1CCC(Oc2ccc(Cl)cn2)CC1 96024960 LTYRHVMILDPPRI-UHFFFAOYSA-N 396.274 4.472 0 40 GIAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nnc(C2CCCCC2)s1 96118552 BFURCDCOIUFTBI-UHFFFAOYSA-N 397.504 4.138 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1c1nc2ccccc2o1 96122602 GHSJMHRWGZCAML-INIZCTEOSA-N 389.377 4.132 0 40 GIAB Cc1ccccc1CN1CCC2(CC1)CN(C(=O)Cc1ccc(Cl)cc1)C2 96203013 KNGSMKWGYVYAAW-UHFFFAOYSA-N 382.935 4.316 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)C13C[C@H]4C[C@@H](CC(Cl)(C4)C1)C3)CC2 101310286 XCBCTXCAAFBXLH-ZNAOMFPMSA-N 389.923 4.166 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccnc1SCC1CCCCC1 115322547 BXATUJDDWARXTA-UHFFFAOYSA-N 382.489 4.176 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@]2(C1)N(C(=O)OCc1ccccc1)CC2(F)F 117628403 CGVCWETXDLKDLC-IBGZPJMESA-N 396.434 4.044 0 40 GIAB CCOc1cc(-c2nnc(N)o2)cc(Br)c1OCc1ccccc1 216823774 HYFRVKGFGUZQRD-UHFFFAOYSA-N 390.237 4.059 0 40 GIAB CCc1ccc(OCC(=O)NCCCc2ccc(F)cc2)c(Br)c1 218864076 AJZNEEYXWVNCDB-UHFFFAOYSA-N 394.284 4.278 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 222409220 SWTHPSOGHBCNQN-JOCHJYFZSA-N 396.531 4.014 0 40 GIAB Cc1ccccc1N(CCCC(=O)Nc1cccc(Cl)c1C)S(C)(=O)=O 222552726 DKEHYWGRXORXCQ-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccccc1F 222626316 BYRZPWACVNTCKU-PGRDOPGGSA-N 398.522 4.133 0 40 GIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)n1-c1cccnc1 222912824 KMQVSCNPIVYPPW-RTWAWAEBSA-N 391.544 4.204 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2cccs2)no1 222975092 FCRIWEYIFKENFN-HNNXBMFYSA-N 385.489 4.231 0 40 GIAB CC(C)c1ccccc1OCCNC(=O)Cc1cccc(Br)c1 223837736 DTZHKFPJAHBXQU-UHFFFAOYSA-N 376.294 4.310 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224182023 AXVPPPBSONNHDK-NRFANRHFSA-N 398.572 4.339 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224351922 MTHORIJSNOEOBP-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1O 224610444 ARTLUASRLDTTKK-UXHICEINSA-N 378.501 4.347 0 40 GIAB O=C(c1cc2cc(F)ccc2s1)N1CC[C@H](N2CCc3ccccc3C2)C1 225685897 LQVWMSRGKDROQB-IBGZPJMESA-N 380.488 4.313 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CCc3ccc(OC)c(C)c3)s2)cc1 225812067 GWZLKHHJLBCIHD-UHFFFAOYSA-N 383.473 4.102 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCCC2)ccc1O[C@@H](C)CC 225828769 DZWWCIMPLCPCCH-HNNXBMFYSA-N 377.481 4.328 0 40 GIAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCC3)n2)C1 226009514 RXNXYJIYXCWVHG-STQMWFEESA-N 381.977 4.231 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 226355038 YACAAYIFTSGBQI-UHFFFAOYSA-N 394.452 4.388 0 40 GIAB O=C(CCCn1cc(-c2cccc(Br)c2)cn1)NCCC1CC1 252483542 FEFZDGCIGMTXOY-UHFFFAOYSA-N 376.298 4.009 0 40 GIAB CCn1cc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cn1 257208747 BNMADOJHAJXPRL-RBBKRZOGSA-N 395.547 4.434 0 40 GIAB O=C(CN1CCCCC1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257246930 IWPSZCNZGCLXPU-IBGZPJMESA-N 387.911 4.068 0 40 GIAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)n(C)n1 257310893 UHBOTPDXHMFLFM-GOSISDBHSA-N 392.503 4.142 0 40 GIAB O=C(c1cccc(O)n1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257311357 UJBGSOJVBUJBNB-GOSISDBHSA-N 397.862 4.387 0 40 GIAB O=S1(=O)c2ccc(-c3ccsc3)cc2[C@@H]2CN(Cc3ccsc3)C[C@H]21 306141343 VSQWMVTZFPJMOA-PKOBYXMFSA-N 387.551 4.232 0 40 GIAB COc1ccc(CNC(=O)N[C@@H](c2ccsc2)c2cccs2)cc1OC 390826213 FRKCHRJVLAVLDU-SFHVURJKSA-N 388.514 4.416 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2 390828740 BUJYXISYOAIAIH-IRXDYDNUSA-N 391.496 4.420 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408998567 MFLSJRSBHMUMTP-BWAGFHJFSA-N 394.515 4.219 0 40 GIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409011435 NJYRBBTXDBSTKM-QFGUUYLXSA-N 397.452 4.467 0 40 GIAB Cc1c([C@@H](C)NC(=O)NC[C@@H]2CCCO[C@H]2c2ccnn2C)oc2ccccc12 585094469 LBLFTCSGFNRIFU-VWKPWSFCSA-N 396.491 4.003 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237563 DPDPLOFSDSRQNX-SFHVURJKSA-N 382.382 4.427 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nnc([C@H]2CCCOC2)o1 643652151 USWZUZPKOXUQFB-HNNXBMFYSA-N 398.846 4.427 0 40 GIAB Cc1cccc(-n2ncc(NC(=O)N[C@@H](C[C@H]3CCCO3)C(F)(F)F)c2C)c1 654110251 GTQYBRXMBXDCHN-WBVHZDCISA-N 396.413 4.111 0 40 GIAB O=S(=O)(NC[C@H](c1ccsc1)c1ccco1)c1ccc(F)c(Cl)c1 670815028 SONXURWYNQLOJD-CYBMUJFWSA-N 385.869 4.244 0 40 GIAB O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1cccc(C(F)(F)F)c1 2087126148 FLBRLPHHRQCLSY-UHFFFAOYSA-N 387.336 4.369 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccccn1 804919 MNKKWMCQSLOLJL-UHFFFAOYSA-N 390.390 4.288 0 40 GIAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)n2C)cc1 917688 FMSTXAGZSXBXDA-INIZCTEOSA-N 395.532 4.163 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)NC1CCCCC1 924495 QSZUTWWWRCDOFG-UHFFFAOYSA-N 399.564 4.386 0 40 GIAB Cc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccco3)C3CCCC3)cc2c1 1224161 YCGNJOKLFHQRAX-UHFFFAOYSA-N 395.528 4.249 0 40 GIAB O=C(O)CSc1nc(-c2nc3ccccc3s2)cn1-c1ccc(F)cc1 1573342 FEOZTZCJYQAVRX-UHFFFAOYSA-N 385.445 4.465 0 40 GIAB CCCNC(=O)c1c(N)n(-c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2195391 JWUFBDTXXBHBAL-UHFFFAOYSA-N 387.487 4.419 0 40 GIAB CCCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3 2266242 PVHUHBVBOUDZPU-UHFFFAOYSA-N 395.528 4.443 0 40 GIAB Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@@H](C)CN(C(C)C)C(C)C 2781209 FINJLLXDHQGILN-WCQYABFASA-N 396.885 4.048 0 40 GIAB Cc1cc2nnc(SCC(=O)Nc3c(F)cccc3F)n2c2ccccc12 3238890 CFYMDGPMXFBMFX-UHFFFAOYSA-N 384.411 4.200 0 40 GIAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)S2 3273063 WCEXSUOTMRJLQO-RDJZCZTQSA-N 388.855 4.021 0 40 GIAB CCCN(CC1CC1)C(=O)CSc1nnc(Nc2cccc(C)c2)s1 3292062 ZFGWWDIAJSXUMU-UHFFFAOYSA-N 376.551 4.331 0 40 GIAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)c3ccccc3)c2C1 3318904 MSNOODYAPGSIEF-INIZCTEOSA-N 388.467 4.179 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12 3344257 CNJNQGQVPVRMTH-JTQLQIEISA-N 393.299 4.106 0 40 GIAB CSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 4309835 UONCAFQPHGDKGF-IBGZPJMESA-N 398.484 4.013 0 40 GIAB CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2c(F)cccc2s1 4359776 HZFJXVOOEMCRRV-UHFFFAOYSA-N 385.508 4.353 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 4494985 RFUVYJONDOYMOR-CJNGLKHVSA-N 385.485 4.159 0 40 GIAB Cc1cc(C)cc(C[C@H](CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 4698219 WROMCWQFYQVXMT-PJVWNMJMSA-N 383.532 4.269 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)n3ncnc3N2C(=O)C(C)C)cc1 4816560 RZKNFIPXARSHHQ-LEWJYISDSA-N 390.487 4.319 0 40 GIAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)C)cc1OC 5107071 KQXNQAICBDZRNK-UHFFFAOYSA-N 382.416 4.297 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3cccc4cccnc34)sc2c1 5234372 SUKVNHBLWLSNSA-UHFFFAOYSA-N 385.470 4.044 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCCSCc1cccs1 5245584 JDIGJELKMREFKB-UHFFFAOYSA-N 376.330 4.483 0 40 GIAB O=C(CSc1nccn1-c1cccc(F)c1)N[C@@H]1CCCc2ccccc21 5263498 STHGCTAQYKEQLZ-LJQANCHMSA-N 381.476 4.297 0 40 GIAB CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cccs3)cc12 5555505 NWCKMBMSVVPIFC-UHFFFAOYSA-N 399.877 4.434 0 40 GIAB CC(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)O 5727273 QASJOYBSUBJXHK-UHFFFAOYSA-N 395.864 4.437 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1-c1ccccc1 6127848 BZKONIUVPYASOT-UHFFFAOYSA-N 380.831 4.123 0 40 GIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 6316610 ONXVKSQVKSNNBY-UHFFFAOYSA-N 381.453 4.331 0 40 GIAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1 6345688 VVPXIDYAFFLHFW-UNOMPAQXSA-N 381.453 4.393 0 40 GIAB COc1ccc(O[C@]2(c3cc(OC)ccc3OC)OC(=O)c3ccccc32)cc1 6411327 ZYODGRBMMMTNDX-QHCPKHFHSA-N 392.407 4.163 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1 6919606 WVSLWIGIIHAZSY-UHFFFAOYSA-N 383.469 4.095 0 40 GIAB COc1ccc(OC)c(COC(=O)c2ccccc2C(=O)c2ccccc2)c1 7097266 BHDLOOBJURQYMO-UHFFFAOYSA-N 376.408 4.292 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 7759679 WXQBYHLXLKCORS-UHFFFAOYSA-N 399.878 4.353 0 40 GIAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccc(Cl)cc1 7791363 HGUXJBUSMIKBAT-UHFFFAOYSA-N 383.787 4.225 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4ccco4)n3C)sc2c1 8271243 GGTYCYBSPUJCCP-UHFFFAOYSA-N 399.501 4.032 0 40 GIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(N2CCCC2=O)cc1 8428961 ROIPTGFTKCOHOR-UHFFFAOYSA-N 378.428 4.107 0 40 GIAB COc1ccc(CN(C(=O)Cn2c(CSC)nc3ccccc32)C2CC2)cc1 8719952 ATHMUZOKODDSQN-UHFFFAOYSA-N 395.528 4.099 0 40 GIAB Cc1ccc(COc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)cc1 8721253 REVUHZHIOWVDII-HYARGMPZSA-N 398.487 4.344 0 40 GIAB O=C(CCCc1nc(-c2cccnc2)no1)Nc1cccc(C(F)(F)F)c1 9699707 JQJIYVRJXTWWOJ-UHFFFAOYSA-N 376.338 4.112 0 40 GIAB CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1C1CC1 9863000 KLJQZJIWJVDGOA-CQSZACIVSA-N 384.549 4.024 0 40 GIAB C[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1 10733432 AHCSEBDYGKKUJR-MRXNPFEDSA-N 398.478 4.274 0 40 GIAB COc1cc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c(OC)cc1Cl 10789439 XVSCCCGEOYGZHE-UHFFFAOYSA-N 391.880 4.273 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@@H](C)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 11093675 DURDNHKKIPNWCX-VGOFRKELSA-N 382.504 4.389 0 40 GIAB Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c(C)c1 12062356 LKUGYNFNZDBOIR-UHFFFAOYSA-N 395.528 4.103 0 40 GIAB COc1ccc(-c2csc(NC(=O)/C=C/c3csc(C)n3)n2)cc1F 12230256 OLMFOURTTBAYCA-GQCTYLIASA-N 375.450 4.375 0 40 GIAB Cc1cccc(C)c1NC(=O)COc1cccc(-c2nnc3n2CCCCC3)c1 12806087 NXIONLQIIOSPJQ-UHFFFAOYSA-N 390.487 4.306 0 40 GIAB CCN(CC)[C@@H](CNC(=O)C1(c2ccc(F)cc2)CC1)c1cccc(OC)c1 12951072 LGJNMWQMNHUPEG-NRFANRHFSA-N 384.495 4.065 0 40 GIAB CN(CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)Cc1cccc(Cl)c1 13013428 MEDJJTDGLSIOHZ-UHFFFAOYSA-N 394.906 4.474 0 40 GIAB COc1ccc(CNCC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)cc1OC 13511869 OBUCWJVKGWIGLC-DFIYOIEZSA-N 396.575 4.482 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13711942 NPEDLSLZINFMMA-GOSISDBHSA-N 394.924 4.140 0 40 GIAB Cc1ccc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)nc1 13764850 OJKRRTLNKKVVGO-UHFFFAOYSA-N 377.288 4.053 0 40 GIAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 14048699 MIENOFXPTHCKJF-FXAWDEMLSA-N 380.469 4.060 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)cc1 14126255 CNUAFUFVPYOWPA-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1ccccc1Cn1nc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C 14222397 ZSDOQLUIZAEXEY-UHFFFAOYSA-N 389.908 4.311 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CSCC(=O)Nc2cccc(C)c2)cc1 15597756 UJEHPPHSWSIISB-HXUWFJFHSA-N 398.528 4.039 0 40 GIAB COc1ccc([C@@H]2CCCN2CC(=O)N(C)Cc2ccc(Cl)s2)cc1 16339333 OHQMHSGEYXGSMS-KRWDZBQOSA-N 378.925 4.206 0 40 GIAB CCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@H]1c1c(F)cccc1F 16494897 JGCAGXVWJHTUIX-QGZVFWFLSA-N 392.427 4.130 0 40 GIAB COc1ccc(C)cc1NC(=S)Nc1ccc(I)cc1 17081414 YLVSUEHFFKORLO-UHFFFAOYSA-N 398.269 4.417 0 40 GIAB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 22095696 XSNRYFVPZOOPPQ-MRXNPFEDSA-N 382.895 4.269 0 40 GIAB CN(C)CCN(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1cccnc1 22931655 YQMFZSLMOJTFFP-UHFFFAOYSA-N 393.506 4.364 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)NOCc2ccccc2)cc1 29728564 AXDBZDGOGGYZTR-UHFFFAOYSA-N 389.499 4.346 0 40 GIAB COc1ccc2nc(NC(=O)CCc3nnc(-c4ccc(C)cc4)o3)sc2c1 32768019 KXRGJUREBYJPBL-UHFFFAOYSA-N 394.456 4.235 0 40 GIAB COc1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc(F)cc2)cc1 35288580 MPOFRYBAZWQVPR-IHWFROFDSA-N 383.467 4.151 0 40 GIAB COc1ccccc1Nc1c(-c2ccc(OC)c(OC)c2)nc2ncccn12 35616042 SVHIKMIBXSTNOK-UHFFFAOYSA-N 376.416 4.166 0 40 GIAB CCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@H]1C[C@@H]1C)c1ccccc1 36391135 DWDALLUMPVYJHC-LPHOPBHVSA-N 397.494 4.067 0 40 GIAB CCOC(=O)c1cccc(N/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1 36636259 CNZKAZLWIVERIE-ATVHPVEESA-N 382.441 4.012 0 40 GIAB CC(C)c1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1 40090503 MUVRDTPFCVTVLM-IBGZPJMESA-N 380.488 4.235 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 40140060 WCVAKQPJVQILAE-QGZVFWFLSA-N 391.492 4.252 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)NC2=O)cc1Cl 44807995 RKUGUKPDMOIWCA-INIZCTEOSA-N 387.892 4.205 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)COc2ccc(C(C)(C)C)cc2)cc1 44886634 ICLCUZLGCVCCDG-UHFFFAOYSA-N 377.488 4.173 0 40 GIAB CCCc1noc(CCCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1 48170596 HKWAAFLLUOJQOS-UHFFFAOYSA-N 398.532 4.361 0 40 GIAB CCC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 48800820 AKJOETSUJNBSIX-OAHLLOKOSA-N 389.455 4.004 0 40 GIAB O=C(Nc1nccs1)[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 54125478 KSYBPGYWBQQRPK-VIFPVBQESA-N 390.818 4.065 0 40 GIAB Cc1ccc(N(C)C(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 58250162 CRDZBFOSEMQUMD-OALUTQOASA-N 394.515 4.440 0 40 GIAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(F)cc1F 69230825 QJEOURIALAUIGQ-MGPUTAFESA-N 388.458 4.295 0 40 GIAB Cc1cccc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1C(N)=O 71805063 KKXIDWJZNNKZBD-UHFFFAOYSA-N 396.516 4.265 0 40 GIAB COc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2csc3c2CCCC3)c1 71830854 GHJCLIRVJLKXKM-SFHVURJKSA-N 385.529 4.457 0 40 GIAB COc1ccc(NC(=O)N[C@H](CNC(=O)OC(C)(C)C)C2CCCCC2)cc1 72275358 IRVJQJQNBLMMPM-GOSISDBHSA-N 391.512 4.290 0 40 GIAB O=C(c1ccccn1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383862 UQGPKMNGMBHEFA-SFHVURJKSA-N 380.835 4.295 0 40 GIAB CCSc1ccccc1C(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1 77197720 CNFCRAKTGWIMKN-UHFFFAOYSA-N 385.411 4.220 0 40 GIAB COc1cccc2c1OCC(C(=O)O[C@H](c1nc(C)cs1)C(F)(F)F)=C2 79022960 SDCKHENOHLUXJD-CQSZACIVSA-N 385.363 4.083 0 40 GIAB COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccco2)c1 79112452 IDMNYYUKBHSETM-HXUWFJFHSA-N 376.412 4.288 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCc2ccc(Br)cc2)C1 89212693 JYKVEPHZPGIOHW-HNNXBMFYSA-N 383.330 4.186 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)c1 95465045 ABWRVAOAIMZNGH-STQMWFEESA-N 395.684 4.026 0 40 GIAB O=C(Nc1nc(-c2ccc(O)cc2)cs1)c1cccnc1Oc1cccnc1 95960892 ZGLKKSVLIKRIPB-UHFFFAOYSA-N 390.424 4.350 0 40 GIAB O=C(Nc1cc(CSCCO)ccn1)c1ccc(OCc2ccccc2)cc1 95979245 CBINKFSRVORQEO-UHFFFAOYSA-N 394.496 4.138 0 40 GIAB Cn1cc([C@H](O)CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc21 96096466 UECHDUMYHMMSOG-OAQYLSRUSA-N 396.918 4.493 0 40 GIAB O=C(OCc1ccccc1Cl)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 100390309 SVGOCQVBNGDLTR-ROUUACIJSA-N 397.858 4.377 0 40 GIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1C[C@@H]2CCC[C@@H](C1)C2=O 103026897 FIQZZFASXVONEO-GJZGRUSLSA-N 379.485 4.397 0 40 GIAB Cc1ccc(N(C(=O)c2csc(-c3cnn(C)c3)n2)C2CCCCC2)nc1 108202106 RYBNQPBQBSKBKA-UHFFFAOYSA-N 381.505 4.227 0 40 GIAB Cc1cccc2sc(NC(=O)C3CCN(c4cc(C5CC5)ncn4)CC3)nc12 206654636 UEFCRJGQAGMWPR-UHFFFAOYSA-N 393.516 4.127 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1)S(=O)(=O)CC 222393310 FMABNBMYJMEOJR-UHFFFAOYSA-N 380.897 4.077 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccccc2C(C)(C)C)cc1OCC 222796052 XCSVRRANCZSSND-UHFFFAOYSA-N 385.504 4.477 0 40 GIAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c1 222841885 CSBGCFBGNLZXEW-LEWJYISDSA-N 392.528 4.262 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 223175791 BTYIACILRKXCNK-NRFANRHFSA-N 396.531 4.096 0 40 GIAB COc1ccc(/C=C(/C(=O)Nc2nnc(SC)s2)c2ccccc2)cc1 224329087 MYGIYEJAOVETBD-FOWTUZBSSA-N 383.498 4.448 0 40 GIAB CCC[C@@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224334655 QZIODRUKUFAHJC-CQSZACIVSA-N 394.924 4.084 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCSc2ccccc2)cc1C(C)C 224409231 VCAROMPMADNWCD-UHFFFAOYSA-N 379.547 4.198 0 40 GIAB Cc1nc(/C=C2/SCCN2C(=O)c2ccccc2Br)cs1 225258874 GSSOQQLFJPMKLX-RIYZIHGNSA-N 381.320 4.402 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 225492152 JWDWJISAOGMBCE-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225508778 WBEWXGLPMZRZOB-FQEVSTJZSA-N 380.532 4.096 0 40 GIAB C[C@@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)Nc1ccccc1 227159649 LLAMTAKUJPUKBU-CYBMUJFWSA-N 386.249 4.041 0 40 GIAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 252394542 QEEBRPGZBVVINN-MKVJJICOSA-N 386.532 4.242 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2cccc(-c3c(F)cccc3F)n2)C1 257215623 CQXRLWRPDXLYQG-FQEVSTJZSA-N 380.394 4.241 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@H](Cc3cccnc3)C2)o1 257300642 RVECBEIJPMIZMT-GOSISDBHSA-N 376.456 4.495 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 257303352 SGVPSVKAEURJHA-NRFANRHFSA-N 390.487 4.353 0 40 GIAB Cc1cc(Nc2ccnc(C[C@@H]3CCCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257324783 WQDDXYXBXPXVOH-QGZVFWFLSA-N 396.539 4.003 0 40 GIAB Cc1ccc(CN2CCO[C@H](c3cn4c(-c5ccncc5)cccc4n3)C2)s1 306129341 IBAMVBIWPWUNOB-NRFANRHFSA-N 390.512 4.340 0 40 GIAB COc1ccccc1-c1nnc(SC(=O)c2ccccc2Br)o1 408623883 SNAWNGBVILOVTO-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1C 408672252 MSFGXIVVSAOJNF-ZCLUNYJNSA-N 388.467 4.091 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1C 409038966 WGQAZJDINQYWQY-UYRXBGFRSA-N 383.469 4.427 0 40 GIAB O=C1N/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccccc1 409197116 WIOZAJXCAAKSTO-IUXPMGMMSA-N 396.244 4.023 0 40 GIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)c1 409409244 GIRHGGJOPDZMBX-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1OCCC1CC1)c1ccncc1F 510635683 UYCJARAKGCOHCG-LBPRGKRZSA-N 398.887 4.093 0 40 GIAB CN(C)CCOc1ccccc1NC(=O)C[C@@H](c1ccsc1)n1cccc1 524735633 OTZDCSDYKFYDLQ-IBGZPJMESA-N 383.517 4.108 0 40 GIAB O=C(NCc1ccccc1)c1cccc(NC(=O)[C@H]2CCC(=O)c3ccccc32)c1 559568041 MVPJGFXLLPULSL-QFIPXVFZSA-N 398.462 4.315 0 40 GIAB CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCNCc2ccccc21 643587782 NNOBXKJSIFFNBW-UHFFFAOYSA-N 379.548 4.061 0 40 GIAB CCOc1ccccc1NC(=O)NC[C@H](c1ccsc1)n1nc(C)cc1C 888107229 VIRDMHBJVODTLZ-GOSISDBHSA-N 384.505 4.371 0 40 GIAB COc1ccccc1C(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 1538219058 GBTXXGPATWOJRH-HXUWFJFHSA-N 388.458 4.319 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CC[C@@H](Oc4cccc(F)c4)C3)n[nH]2)cc1C 1642835629 YNGYVANZYHZSJY-LJQANCHMSA-N 379.435 4.126 0 40 GIAB Cc1cc(Nc2ncc(C)s2)nc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 2037834928 IWQRLQBHFDUNOP-CYBMUJFWSA-N 375.498 4.018 0 40 GIAB CCOc1ccc(-n2nc3c(SCCN4CCCC4)nnc(C)c3c2C)cc1 642653 YVEXVFVRGDSMHQ-UHFFFAOYSA-N 397.548 4.019 0 40 GIAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccncc1 664244 BMYSNKLCMUUHLE-UHFFFAOYSA-N 381.505 4.098 0 40 GIAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NC3CC3)c2c1 1367723 CAEJECXMOXIWJE-UHFFFAOYSA-N 381.476 4.369 0 40 GIAB CC(=O)Nc1nc(C)cc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1 1407819 GGHBPJRBWVMQIO-UHFFFAOYSA-N 395.772 4.268 0 40 GIAB Cc1ccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1C 2257637 YGZCFCKYQHWBLS-UHFFFAOYSA-N 399.498 4.445 0 40 GIAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC[C@@H]4C)cc1 2303724 OGLFFTQWOAJZFU-NSHDSACASA-N 382.514 4.132 0 40 GIAB O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N2CCCC2=O)cc1 2646556 KTTCPGYIPUNNSR-UHFFFAOYSA-N 377.271 4.093 0 40 GIAB Cc1nc2c3ccccc3nc(SCC(=O)Nc3cc(Cl)ccc3C)n2n1 2969388 WZQJMJLNVXEZIZ-UHFFFAOYSA-N 397.891 4.279 0 40 GIAB Cc1ccc(OS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C)c2)cc1 3012741 NQKNVJCXOTVYDF-UHFFFAOYSA-N 381.453 4.323 0 40 GIAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1OCC 3235448 MVIWPPKUNZZKPD-UHFFFAOYSA-N 391.851 4.241 0 40 GIAB O=C1Nc2cc(Cl)ccc2/C1=C/c1cc2ccccc2nc1N1CCOCC1 3546995 DSXDEGAXGFOCOP-PDGQHHTCSA-N 391.858 4.218 0 40 GIAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2)c1 4061583 PCHQBDVPZMJVCC-SSPYTLHUSA-N 395.499 4.212 0 40 GIAB biogenic COc1ccc([C@@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccccc2)cc1 4393218 UAUORJPBSRRKLK-IBGZPJMESA-N 398.509 4.297 0 40 GIAB CN(c1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O 4699727 QBJOCXJJBKGNRU-SDNWHVSQSA-N 386.517 4.032 0 40 GIAB Cc1cccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1 5270864 OFEPIUWFBXXJCX-UHFFFAOYSA-N 388.254 4.159 0 40 GIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(Br)c2)cc1 5397055 XZFPCLFPSDTRAV-LBPRGKRZSA-N 376.250 4.196 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(OC)cc3)=NN12 5501063 PRDYZADNQOQMSZ-JOCHJYFZSA-N 391.515 4.359 0 40 GIAB Cc1ccc(C)c(NCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1 5531260 SNNVKQWMFCLPAQ-NVMNQCDNSA-N 382.441 4.138 0 40 GIAB Cc1cc(=O)oc2c3c(c(Cl)cc12)OCN(C1CC(C)(C)NC(C)(C)C1)C3 6668915 HHZQLECONRETBB-UHFFFAOYSA-N 390.911 4.216 0 40 GIAB CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 7052093 NDHPZUIOEJGCPM-UHFFFAOYSA-N 387.288 4.369 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)Nc1nc(-c2ccc(Cl)cc2)cs1 7279267 CMHJVBHGSJNGNI-UHFFFAOYSA-N 399.859 4.400 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)c1 7472349 SQXKJBAGYLELDW-SFHVURJKSA-N 378.453 4.147 0 40 GIAB Cc1cc(C)cc(NC(=O)COc2ncnc3ccc(Br)cc23)c1 7779898 LKZAYDQPPCILQJ-UHFFFAOYSA-N 386.249 4.027 0 40 GIAB CCOc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 8105793 JBFLQCAJIALAGM-MRXNPFEDSA-N 396.512 4.480 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c1 8118068 CDVGJWHLWFQXDE-HSSRVXSRSA-N 381.863 4.001 0 40 GIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C 8499764 QPVQWBLGOJHQEK-KRWDZBQOSA-N 392.455 4.232 0 40 GIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)Cc1ccc2c(c1)OCO2 8724732 MFGUMDJYKCKCNU-LLVKDONJSA-N 381.259 4.181 0 40 GIAB Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCCc2ccccc21 10157595 MKHMHOZPRBLFMT-UHFFFAOYSA-N 385.427 4.263 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccs1 10303237 TULKRNOAJQPTTP-SNVBAGLBSA-N 394.472 4.424 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461591 HDKGHBMFPOPVTQ-UHFFFAOYSA-N 388.423 4.368 0 40 GIAB COc1ccc([C@@H](NC(=O)c2[nH]nc(-c3ccccc3)c2C)c2ccncc2)cc1 12116873 YDHLIEUAYDHDKE-HSZRJFAPSA-N 398.466 4.308 0 40 GIAB COc1cc2cc(N)c(C3CCN(C(=O)CC4CCCC4)CC3)nc2cc1OC 12230863 AQCDXPOCNUFGIL-UHFFFAOYSA-N 397.519 4.121 0 40 GIAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3ccccc3Cl)no2)[nH]1 12414987 SBIQVKDYXDCEKM-UHFFFAOYSA-N 396.859 4.433 0 40 GIAB aggregator Cc1nc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n(C[C@@H]2CCCO2)c1C 12544698 CAARSUBNGWNXPM-HKUYNNGSSA-N 391.581 4.166 0 40 GIAB Cc1nc(Sc2nc(-c3ccncc3)n[nH]2)c2c3c(sc2n1)CCCC3 12774073 LWVLZDDLHUWDBN-UHFFFAOYSA-N 380.502 4.210 0 40 GIAB COc1ccc(CNC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC 12977052 HOQQWXQQABRECV-UHFFFAOYSA-N 383.275 4.352 0 40 GIAB COc1ccc(C)cc1N1C[C@H](C(=O)Oc2cccc(Cl)c2Cl)CC1=O 13042081 PBQBFCPEKLEAEW-GFCCVEGCSA-N 394.254 4.269 0 40 GIAB CCN(CC)C(=O)C(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12 14136054 LCEDHEDFNRJVSD-UHFFFAOYSA-N 392.499 4.388 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1 14232650 NMPQMJACEGYGLQ-UHFFFAOYSA-N 377.488 4.339 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3cc(Br)ccc3F)cnc21 15544535 LWVIYRIFPCBPEX-UHFFFAOYSA-N 377.217 4.166 0 40 GIAB COc1ccc2cc3c(nc2c1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)CC3 15842191 SPDAZDZUJOBEOE-UHFFFAOYSA-N 396.512 4.292 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 16147507 SOXYYXIDUHVCMX-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB Cc1cc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc12 18488651 SXIUBNPFMVMDAP-UHFFFAOYSA-N 394.496 4.065 0 40 GIAB CC(=O)N1CCC[C@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 19017015 HNNOTFXNESEPLQ-KRWDZBQOSA-N 391.450 4.147 0 40 GIAB CCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19527666 DGIBYVVHKCYOQF-XMMPIXPASA-N 399.538 4.272 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@@H](c1ccncc1)c1cccs1 19561033 CNUYZUNRKPMGBA-KRWDZBQOSA-N 392.509 4.489 0 40 GIAB COc1ccc2oc(C(=O)NCCCc3ccc(OC)c(OC)c3)c(C)c2c1 19565640 WAADDHWIBKGZRI-UHFFFAOYSA-N 383.444 4.130 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)CC1 24473168 QPOKAVVAVUWKGI-UHFFFAOYSA-N 396.453 4.269 0 40 GIAB COc1ccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)c(OC)c1OC 24964554 PTMKEYQVWPKGCT-UHFFFAOYSA-N 386.444 4.197 0 40 GIAB COCCn1c(SCc2cccc3ccccc23)nnc1-c1ccncc1 25758714 VPIOCTVWCMXBIV-UHFFFAOYSA-N 376.485 4.432 0 40 GIAB C[C@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCC2 26046150 UHUBVVHKZFYAPD-HNNXBMFYSA-N 383.513 4.306 0 40 GIAB CC(=O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1 27976683 WJNGLJCMCUWMMI-UHFFFAOYSA-N 375.424 4.260 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](C)N(C)Cc2ccccc2N2CCCCC2)c1 29154703 XZDGDJLYLDVUPH-SFHVURJKSA-N 393.531 4.339 0 40 GIAB Cc1c(Cl)cccc1Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 32603948 GDKRALZIUBGXKI-UHFFFAOYSA-N 396.882 4.157 0 40 GIAB CC1(C)CC(N(Cc2ccc3c(c2)CCO3)Cc2ccccn2)CC(C)(C)N1 36740511 ZPLUWGDDMAAGON-UHFFFAOYSA-N 379.548 4.328 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)N1CCN(Cc2ccco2)CC1 40098886 WNZFESOQQWTRKG-UHFFFAOYSA-N 375.472 4.220 0 40 GIAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)COc1ccc(C(C)C)cc1 45890104 JJDWOHVSFFLZRV-UHFFFAOYSA-N 384.505 4.340 0 40 GIAB COc1ccccc1[C@@H](C)N(C)C(=O)Nc1ccc(F)c(N2CCCC2=O)c1 48233182 RYNRMIARCKHJGE-CQSZACIVSA-N 385.439 4.186 0 40 GIAB CCOc1c(Cl)cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1OC 55124241 DPRGFZXKRYBMEH-UHFFFAOYSA-N 389.879 4.473 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1C 72414338 XPHSWPFRJWTUEM-UHFFFAOYSA-N 392.524 4.411 0 40 GIAB Cc1nc2sccn2c1CN(C)CCc1nc(-c2cccc(Cl)c2)no1 79094745 HRDMADTZWDWYIY-UHFFFAOYSA-N 387.896 4.082 0 40 GIAB COc1ccc(OCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 80346194 HXPULVRQARDQFN-UHFFFAOYSA-N 396.516 4.241 0 40 GIAB COc1ccccc1C[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 83980070 AJFQNHVYQHNSCQ-HNNXBMFYSA-N 399.434 4.110 0 40 GIAB C[C@@H]1CCc2[nH]c3c(C(=O)Nc4cccc(CS(C)(=O)=O)c4)cccc3c2C1 84700171 NDVZGXRWAZPXLE-CQSZACIVSA-N 396.512 4.090 0 40 GIAB CCOC(=O)[C@@H](C)Oc1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1 91695468 XQVBYZOLVGHBQC-GFCCVEGCSA-N 382.382 4.164 0 40 GIAB COC(=O)C1CCN(CCCSc2nc(C)c(C)n2C2CCCCC2)CC1 95468101 AQYVRHMNUUXVMD-UHFFFAOYSA-N 393.597 4.372 0 40 GIAB CCSCc1ccnc(NC(=O)c2cc(Cl)ccc2S(=O)(=O)CC)c1 95976919 SZCPTSYVAROGGA-UHFFFAOYSA-N 398.937 4.034 0 40 GIAB O=C(NCc1cc(C2CC2)n(C2CCCC2)n1)C1(c2ccccc2)CCOCC1 96104088 BJZVBXLXBRXTDI-UHFFFAOYSA-N 393.531 4.240 0 40 GIAB COC(=O)C[C@@H](c1c(F)cccc1Cl)c1c(O)n[nH]c1Cc1ccccc1 96116780 QPYXYTQHEQQHGY-ZDUSSCGKSA-N 388.826 4.194 0 40 GIAB COc1cc2c(cc1OC)-c1c(c(C(=O)O)nn1-c1ccc(C)c(Cl)c1)C2 96193752 XLGCMWGVZALCJW-UHFFFAOYSA-N 384.819 4.121 0 40 GIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC1=O 96589851 VCSWXMQWOIHKHH-ZFWWWQNUSA-N 376.378 4.254 0 40 GIAB CCOc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1 98053161 BTEDQMGPHSDMCA-ZROIWOOFSA-N 387.892 4.394 0 40 GIAB COc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1 98212174 LETWEWWAGIYVPW-SFHVURJKSA-N 397.862 4.305 0 40 GIAB O=C(Cc1ccccc1)NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98212639 OSRZFCVYGSNNFI-UHFFFAOYSA-N 394.906 4.058 0 40 GIAB COc1ccc2c(C)c(CC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)oc2c1 100787209 BMYAQJQMDBJSDK-NPMXOYFQSA-N 383.488 4.080 0 40 GIAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NC[C@H]1CC[C@H](C(=O)O)CC1 101572707 AQPMQNDQENCZPE-IZAXUBKRSA-N 390.483 4.316 0 40 GIAB CCOc1cc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1Cl)CCCC2 169752898 REZCMRCUKYOVOL-UHFFFAOYSA-N 381.259 4.142 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccsc2n1)c1cc(=O)[nH]c2ccccc12 206894557 PCDWGYOTBZBAQD-UHFFFAOYSA-N 386.436 4.157 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223006818 HLIIJTLLEBOERE-HXUWFJFHSA-N 386.923 4.134 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224153640 YGSQVUIKNDVPPB-JOCHJYFZSA-N 396.506 4.234 0 40 GIAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1 224732281 MWOOGBQLWFCFSD-AWEZNQCLSA-N 395.341 4.025 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCc2ccccc2CN2CCCC2)c1 224757962 SDTXRAIHWMNHFO-UHFFFAOYSA-N 382.573 4.449 0 40 GIAB O=C(Cc1ccccc1)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225262658 AMVZYJVYAJLXPA-XDHOZWIPSA-N 379.510 4.322 0 40 GIAB CC[C@@H](NC(=O)CN1C(=O)c2cccc3cccc1c23)c1ccc(OC)c(C)c1 225312757 NNRZGOROSBPRKH-LJQANCHMSA-N 388.467 4.385 0 40 GIAB COc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1Cl 225742872 KEVQRVAXQVNWSW-UHFFFAOYSA-N 389.952 4.083 0 40 GIAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc(Br)c1O 226243746 BGQGNBSYBRBEOV-UHFFFAOYSA-N 399.697 4.243 0 40 GIAB COc1c(Cl)cc(C(=O)Nc2cc(C)c3nc(NN)sc3c2)cc1Cl 226311463 FUZINIOJGYNRHC-UHFFFAOYSA-N 397.287 4.458 0 40 GIAB Cc1cccnc1C(=O)N1CCC(c2ccnc(-c3c(C)noc3C)c2)CC1 257232426 GKUJDDQVJOVKSU-UHFFFAOYSA-N 376.460 4.077 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257286279 PKZZGPCXWGJNRP-SFHVURJKSA-N 378.476 4.063 0 40 GIAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(C)cc2)c1 257319817 VUEOLXXKJKERRT-UHFFFAOYSA-N 389.451 4.398 0 40 GIAB O=S(=O)(Nc1cc(Br)ccc1F)c1cccc(C(F)(F)F)c1 303523080 QKJIKDDXPOUFDI-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(F)c1 408621171 LHMAODORRWDGPB-UHFFFAOYSA-N 399.472 4.266 0 40 GIAB O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc2c(c1)OCO2 408976305 QMMZOBJWZQKDJX-UHFFFAOYSA-N 396.196 4.132 0 40 GIAB O=C(Cc1c[nH]c2ncccc12)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 512397782 HYHLUCLDRACTMF-IBGZPJMESA-N 391.368 4.222 0 40 GIAB O=C(C[C@H](c1ccsc1)n1cccc1)NCCn1cnc2cc(Cl)ccc21 524735400 AGBJTRHPOMYZHH-LJQANCHMSA-N 398.919 4.349 0 40 GIAB CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1 1537961642 FSWJACHNRDIRMS-RBUKOAKNSA-N 377.406 4.484 0 40 GIAB O=C(c1ccccc1C(F)(F)F)N1CCC[C@](O)(COc2ccccc2)CC1 2037913094 QHQFGDUZBJNVDA-HXUWFJFHSA-N 393.405 4.142 0 40 GIAB Cc1cccc(OCCCC(=O)Nc2ccc(I)cc2)c1 1775864 PZNACCFOWQJTGA-UHFFFAOYSA-N 395.240 4.397 0 40 GIAB CCCn1nc(NC(=O)COc2ccccc2)c2cc3cc(OC)ccc3nc21 2398861 CKOYDAOKNFMEQH-UHFFFAOYSA-N 390.443 4.021 0 40 GIAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 2703519 MIEFVILHSHFFSJ-NRFANRHFSA-N 398.418 4.337 0 40 GIAB O=C1/C(=C/Nc2c(F)cccc2F)c2ccccc2C(=O)N1c1nccs1 3274075 IZBIVBZDBHYHFI-JLHYYAGUSA-N 383.379 4.061 0 40 GIAB O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccccc1OC(F)F 3285515 IJSVZIJCZYEOSP-CMDGGOBGSA-N 381.762 4.137 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)CCC2 3325673 LBDZWCACOTUTKO-UHFFFAOYSA-N 396.306 4.137 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCCC1=CCCCC1 3386271 IQZUSWANWQZBMV-UHFFFAOYSA-N 382.533 4.244 0 40 GIAB Cc1ccc(NC[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)cc1C 3412587 MKBUIUHBWHVYGB-JOCHJYFZSA-N 380.513 4.435 0 40 GIAB COc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1 4518086 RYRBPYRKPVGMHR-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB O=C(c1cccc(F)c1)N1CCC(Nc2ccc(Br)cc2)CC1 4749393 DXYUQRUHJAQXHT-UHFFFAOYSA-N 377.257 4.305 0 40 GIAB Cc1c(/C=C/c2cc[n+](C)cc2)c2ccccc2n1CC(=O)N1CCCCCC1 4932970 QGUWWSGSVBLHHC-UHFFFAOYSA-N 388.535 4.347 0 40 GIAB CCOc1ccccc1C(=O)N(CCOC)c1nnc(-c2ccccc2C)s1 4982466 BZZIRPCNOYGSPT-UHFFFAOYSA-N 397.500 4.205 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)c2ccco2)c1 5259032 PILPJTOJGQCODG-UHFFFAOYSA-N 379.803 4.193 0 40 GIAB CC(C)(C)c1ccc(O)c(NS(=O)(=O)c2cccc(Br)c2)c1 5602507 NICVATSAGLHFJV-UHFFFAOYSA-N 384.295 4.253 0 40 GIAB C[C@H](OC(=O)CCSc1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 5987662 SHGRKTAWPPJDSU-LBPRGKRZSA-N 388.876 4.363 0 40 GIAB c1cc(COc2cccc3ccccc23)cc(-c2nc3c4cn[nH]c4ncn3n2)c1 6449040 DBUCUMKDMAXKFU-UHFFFAOYSA-N 392.422 4.400 0 40 GIAB O=C(NCc1ccccc1)c1nc(SCc2ccc(F)cc2)ncc1Cl 6747992 YJUBYIPMMFIVEK-UHFFFAOYSA-N 387.867 4.491 0 40 GIAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 7053868 NZEAKLGLNLVFGV-ZDUSSCGKSA-N 379.478 4.027 0 40 GIAB CCc1ccc(-c2noc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)cc1 7083121 UZTJEWVYKGGPJX-UHFFFAOYSA-N 383.757 4.181 0 40 GIAB CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Cc1ccccc1F 7487637 PWBLMTTUVMAIET-UHFFFAOYSA-N 379.460 4.423 0 40 GIAB CCCn1c(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n[nH]c1=O 7526603 XTFFHDKUFWCTLS-LJQANCHMSA-N 381.501 4.315 0 40 GIAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 8061105 PFLSZSSZOWTRFX-UHFFFAOYSA-N 379.481 4.074 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc2ncsc2c1 8156290 HYHVNIWWXIMTOL-UHFFFAOYSA-N 376.485 4.371 0 40 GIAB COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C(F)(F)F)cc1OC 8739938 VHNVIUJOHBTIOB-UHFFFAOYSA-N 380.322 4.191 0 40 GIAB O=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)N1CCC1 9048906 PARAILWGQYVYSF-VAWYXSNFSA-N 377.875 4.497 0 40 GIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1ccc(F)cc1 9112509 LCPPVXCFBHTZSJ-UHFFFAOYSA-N 388.442 4.102 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1C 9232184 WSJFLWAFWTWRJM-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB O=C(NCc1ccccn1)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1 9240003 XBJLPKHEUNEAPZ-UHFFFAOYSA-N 394.378 4.110 0 40 GIAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)cc3)c3ccccn23)c1 9316531 KLZXUOHGEIPEEH-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1c[nH]c2ccccc12 9644940 LUGQXEXYAGAHQM-UHFFFAOYSA-N 375.457 4.131 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccs3)c3ccccc32)cc1 9925974 GSESKZKBKXLECM-QFIPXVFZSA-N 377.465 4.064 0 40 GIAB COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC[C@H](C)C4)cc3)cc2c1 12088286 IBUHYGQGKHJDQP-INIZCTEOSA-N 377.488 4.385 0 40 GIAB C[C@@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)C1 12291546 MVOVWXSJTIPYQX-UZUQRXQVSA-N 396.506 4.184 0 40 GIAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccccc1N1CCOCC1 12542921 RDKVNPDRXQZTCM-UHFFFAOYSA-N 376.456 4.355 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCCC3)cc2)cc1 12559134 IWXYMUPLMSMSTK-MRXNPFEDSA-N 380.492 4.074 0 40 GIAB COc1ccc2cc(CNC(=O)CCc3nc(-c4cccs4)no3)ccc2c1 12760964 PSQFYEJGZYCUFU-UHFFFAOYSA-N 393.468 4.209 0 40 GIAB COc1c(Cl)cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1Cl 12907183 CQDDFRLSQUKYMU-NSHDSACASA-N 391.258 4.074 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1 12974306 WVQSMXHYUBLBSY-UHFFFAOYSA-N 377.444 4.059 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCCc3ccco3)[C@H]2c2cccs2)cc1 14050090 GMZDUQVIJAPZAF-NQIIRXRSSA-N 394.496 4.103 0 40 GIAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)C1=O 16205278 KJFVSORWNSVLGS-INIZCTEOSA-N 398.462 4.401 0 40 GIAB Cc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)nn1Cc1c(Cl)cccc1Cl 17080077 SEPTUXSDJNCMIN-CHWSQXEVSA-N 392.286 4.226 0 40 GIAB CCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc2ccccc2s1 17281002 PGDKCFZHXHTNQY-UHFFFAOYSA-N 399.545 4.245 0 40 GIAB Cc1cc(C)n([C@H](C)C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)n1 19660614 YMCIJVYNUXABKO-MRXNPFEDSA-N 375.900 4.032 0 40 GIAB CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4F)c3)c2C1 19715667 NNKMJHDYEGYMPR-OAHLLOKOSA-N 396.466 4.462 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)c1nc(-c2ccncc2)nc2ccccc12 25676929 BZASLLSBYQVXIW-UHFFFAOYSA-N 398.466 4.490 0 40 GIAB CCOc1ccccc1C(=O)N(Cc1ccc(OC)c(OC)c1)c1ccccn1 27661962 SIXMCOJPVURRAM-UHFFFAOYSA-N 392.455 4.345 0 40 GIAB Cc1sc(-c2ccco2)nc1C(=O)N1CCN(c2ccccc2Cl)CC1 30807115 LSXSUAJGXFFKPA-UHFFFAOYSA-N 387.892 4.327 0 40 GIAB O=C(COc1cccc(Br)c1)NCCCSc1ccccc1 31546797 GCKXZJGFTTYCNV-UHFFFAOYSA-N 380.307 4.127 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)CCO3)cc1 32796041 JIQVTYDLQCUHHB-UHFFFAOYSA-N 386.495 4.280 0 40 GIAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)[C@H]2CCc3ccccc32)c1 32905663 HBMOYQBMHMMIJX-IBGZPJMESA-N 392.528 4.452 0 40 GIAB O=C(NCC1(c2ccccc2)CCCCC1)C1CCN(C(=O)c2ccoc2)CC1 40082680 ZFKTZHHQEYNLKW-UHFFFAOYSA-N 394.515 4.150 0 40 GIAB O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 40134997 GTXGZXFXVHAILO-UHFFFAOYSA-N 399.299 4.030 0 40 GIAB COCc1ccc(C(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)cc1 40142750 QQDLLQKWOLUEPM-JOCHJYFZSA-N 380.532 4.036 0 40 GIAB Clc1cccc(-c2nc(CN3CCC[C@H]3c3nnc4ccccn34)co2)c1 45822833 MSZZSVYVBKABCW-KRWDZBQOSA-N 379.851 4.375 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)OCc1noc(-c2ccccc2Cl)n1 47771222 YORSOIGMTZOJHM-UHFFFAOYSA-N 395.802 4.106 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3cc(NC(=O)C(C)C)ccc3C)CC2)c1 48256438 NVKZLZFZIWPGCI-UHFFFAOYSA-N 394.519 4.252 0 40 GIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@H](COCc2ccccc2)C1 49031819 BCOPCUFAAJSDTD-INIZCTEOSA-N 397.899 4.097 0 40 GIAB CCOC1CCN(C(=O)N[C@H](C)c2ccc(OCC(C)C)c(OC)c2)CC1 50100603 WXKKUFGGLDCKLP-MRXNPFEDSA-N 378.513 4.002 0 40 GIAB Cc1noc([C@H](C)NC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)n1 58115333 QZNSTGTVEUFIOU-NSHDSACASA-N 380.429 4.253 0 40 GIAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)NCc2ccco2)cc1 61721336 YQVDRZGKXXRQAR-UHFFFAOYSA-N 379.441 4.132 0 40 GIAB CC(=O)Nc1c(-c2ccncc2)nsc1C(=O)NCc1ccc(C(C)C)cc1 71775322 BQNCFDJBQDQHKC-UHFFFAOYSA-N 394.500 4.217 0 40 GIAB COc1ccc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C)cn3)n2)cc1 72377435 FMLDQSLNVMITFQ-HXUWFJFHSA-N 375.476 4.269 0 40 GIAB Cc1cc(Oc2ncccn2)ccc1NC(=O)C[C@H]1OCCc2ccccc21 79357556 LIVQUQWQNSXNNE-HXUWFJFHSA-N 375.428 4.220 0 40 GIAB CC1(C)CCc2cc(CC(=O)Nc3nc(-c4cccnc4)cs3)ccc2O1 79478892 GTZFQCRMCCTPSO-UHFFFAOYSA-N 379.485 4.490 0 40 GIAB CC(C)c1cccc(N(C)C(=O)[C@@H]2CCCN2c2ncnc3sccc23)c1 89893470 HBCWJHGOJCQECM-SFHVURJKSA-N 380.517 4.447 0 40 GIAB Cc1cc(C)n(-c2ncc(NC(=O)C(c3ccccc3)c3ccccc3)cn2)n1 90584069 AMKRRWAKRASRKJ-UHFFFAOYSA-N 383.455 4.050 0 40 GIAB O=S(=O)(NCc1cc(-c2cccs2)n(C2CCCC2)n1)c1cccs1 90607081 ZYFDFJILISEATQ-UHFFFAOYSA-N 393.559 4.267 0 40 GIAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)C[C@H]1OCCc2ccsc21 95349302 YDHRSWYRPSCPJM-HXUWFJFHSA-N 396.512 4.498 0 40 GIAB CC(C)[C@@H](c1ccccc1)N(C)C(=O)c1ccc(OCc2nccn2C)cc1 95958847 VVBPUWGOCOSEFS-QFIPXVFZSA-N 377.488 4.468 0 40 GIAB CC1(C)C[C@@H](N(Cc2ccccc2)Cc2cc(=O)n3ccccc3n2)C(C)(C)O1 95992737 WWFABCKCCQREMI-HXUWFJFHSA-N 391.515 4.043 0 40 GIAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3CCC(C)C)Oc3ccccc32)cc1 96111878 WOCODLLBRDQNMZ-UNMCSNQZSA-N 394.515 4.110 0 40 GIAB biogenic,in-vitro COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1 98212173 LETWEWWAGIYVPW-GOSISDBHSA-N 397.862 4.305 0 40 GIAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1cccc(Br)c1)n2C 100819104 YISXAQOWHQMJKP-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)c1 210807808 BPKQHRSCBMDCAP-VDUTWIJRSA-N 378.453 4.226 0 40 GIAB COc1ccc([C@H](C)NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219470102 TUDPJVXHWKRIAG-INIZCTEOSA-N 388.467 4.466 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Cl)N21 222673740 JWGPBXLWGXVPOW-FJNPEDAXSA-N 389.908 4.429 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1C 224332052 DLHUBCWFXQJVIN-UHFFFAOYSA-N 380.532 4.344 0 40 GIAB Cc1cccc(O[C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)c1C 224682363 CZNHUGKYDWLNDX-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224901499 BODYNGZZMKBIJD-UHFFFAOYSA-N 387.288 4.167 0 40 GIAB CC(C)Sc1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 224952941 FUKZRRMFWYEZIV-UHFFFAOYSA-N 384.335 4.146 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224996161 YGLDAONDXAUHLS-PMACEKPBSA-N 396.531 4.178 0 40 GIAB O=C(CSCc1c(Cl)cccc1Cl)NC[C@H]1COc2ccccc2O1 225238361 ISQRVNQUWLWCAW-LBPRGKRZSA-N 398.311 4.183 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225708049 IUXFVUKOPNSMJL-UHFFFAOYSA-N 390.530 4.316 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2nc(NN)sc2c1 226312799 CLSAUMKQXGXDHS-UHFFFAOYSA-N 376.869 4.031 0 40 GIAB COc1cc2ccccc2cc1C(=O)Nc1cc(OC)c2nc(N)sc2c1 226314173 ASKULGJWYQBVEC-UHFFFAOYSA-N 379.441 4.301 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](c3nc4ccc(-c5cccs5)cn4n3)C2)o1 306142604 XEHNCXSOBRZELZ-INIZCTEOSA-N 392.484 4.379 0 40 GIAB COc1cc(Cl)c(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1OC 408810789 MVJLTBFGPHTBDL-UHFFFAOYSA-N 393.847 4.259 0 40 GIAB O=C(NC1CCN(C2CCCCC2)CC1)c1ccnc(-c2ccc(Cl)cc2)n1 500081059 GXAGMFCUXBYNIW-UHFFFAOYSA-N 398.938 4.324 0 40 GIAB O=C(NCCc1ccc2c[nH]nc2c1)N1CCC([C@H](F)c2ccccc2F)CC1 504957497 NVNFRRXRSJPIGK-NRFANRHFSA-N 398.457 4.377 0 40 GIAB C[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1noc2c1COCC2 527612918 GMSWQMHMWWLVEQ-KRWDZBQOSA-N 376.456 4.021 0 40 GIAB O=C(Nc1nc([C@@H]2CCCN2Cc2cn[nH]c2)cs1)c1cccc(Cl)c1 585295405 YKSRIVWROIVKMM-INIZCTEOSA-N 387.896 4.109 0 40 GIAB Cc1cn2[nH]c(=NCCCCSc3ccccc3Br)sc2n1 604379971 IYNMHSRHOCSFGC-UHFFFAOYSA-N 397.367 4.268 0 40 GIAB O=C(NCc1cccc(-c2ccccn2)c1)N1CCC([C@H]2CCCCO2)CC1 664500851 INMGUUHJUMFJPY-JOCHJYFZSA-N 379.504 4.239 0 40 GIAB Fc1cc2c(cc1F)CN(Cc1ccc(I)s1)C2 1652733891 GBXYYNHIJNQJBN-UHFFFAOYSA-N 377.197 4.147 0 40 GIAB FC(F)c1cc(N2CCN(c3ccnc4ccccc34)CC2)nc(C2CC2)n1 1888916651 DDLLAQNAGQAAPI-UHFFFAOYSA-N 381.430 4.166 0 40 GIAB CCCc1cc(-c2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)n(C)n1 632754 VGZGJJQBUQEQST-UHFFFAOYSA-N 392.410 4.225 0 40 GIAB O=C(O)c1ccccc1-c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1 1278465 WLHHTBTXOLTSFW-UHFFFAOYSA-N 392.436 4.489 0 40 GIAB COc1ccc([C@@H]2NCC[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 1293558 ADRGNPCYQFCFPB-ZCYQVOJMSA-N 384.479 4.214 0 40 GIAB biogenic O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCC(=O)N1Cc1ccccc1Cl 1389855 IDLSURHEFCJTHM-MRXNPFEDSA-N 396.796 4.489 0 40 GIAB O=C1C[C@H](c2ccccc2)Cc2nc3nc(SCc4ccccc4)nn3cc21 2324869 AVGQLRYLGXPBND-QGZVFWFLSA-N 386.480 4.329 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N2C(=O)[C@H](C)SC2=N1 2487118 CKPAJVZBXTWBPU-KXBFYZLASA-N 392.480 4.079 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 3542410 MMAMQYQAFOBGAS-RDJZCZTQSA-N 396.516 4.314 0 40 GIAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccco3)nc12 4273308 NRUJGJIBHKKPAE-UHFFFAOYSA-N 395.440 4.149 0 40 GIAB O=C(c1ccc2c(c1)CCCC2)N1CCN(c2nc3c(F)cccc3s2)CC1 4583510 RBXDBAASXKAKGN-UHFFFAOYSA-N 395.503 4.277 0 40 GIAB Cc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 4703779 ROLVYMDZCRDXID-UHFFFAOYSA-N 394.496 4.137 0 40 GIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NC1CCCCC1 4742832 AJAXDJBUOMCZDX-QHCPKHFHSA-N 387.483 4.162 0 40 GIAB Cc1c(CCC(=O)NCc2ccccc2Cl)c(=O)oc2c(C)c(O)ccc12 4743377 LCCLSQMHGPWCTR-UHFFFAOYSA-N 385.847 4.018 0 40 GIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1 5027509 ILHMJRZXAJCKFS-UHFFFAOYSA-N 387.436 4.081 0 40 GIAB Brc1ccc(-c2nnc([C@@H](c3ccccc3)n3ccnc3)o2)cc1 5323851 DYUYXRYCKKFVFB-MRXNPFEDSA-N 381.233 4.333 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC 5372482 KIGMIZDKWKULMQ-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Fc1ccccc1-n1cnnc1SCc1cc(Cl)c2c(c1)OCCO2 5702513 CQODUOKBTKSNHU-UHFFFAOYSA-N 377.828 4.123 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)c(OC)c1 5779174 NETYWGOLUKUHER-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB CC[C@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 5899227 LCLNLAKMWAJBON-AWEZNQCLSA-N 391.562 4.259 0 40 GIAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC1CCCCC1 6528930 RZDIMYGUBRRAAN-UHFFFAOYSA-N 396.310 4.040 0 40 GIAB CC(C)=CCOc1ccc2c(C)c(CC(=O)NCCC(C)C)c(=O)oc2c1C 6624172 WWRXGLHSVTXBQA-UHFFFAOYSA-N 385.504 4.460 0 40 GIAB biogenic Cc1cccc(CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)cc3)C2=O)c1 6967244 RBNDFBIAQKUNAM-RCCKNPSSSA-N 375.472 4.078 0 40 GIAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccc(F)cc1Cl 7418661 RRERWCDJWHRIMR-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB COc1ccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)cc1Cl 7615898 YDZRKBBEVFAIDU-UHFFFAOYSA-N 385.786 4.094 0 40 GIAB O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc2c(c1)OCO2 7911937 NQCWWUPMLOASMQ-UHFFFAOYSA-N 387.435 4.362 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(NC2CC2)s1)c1ccc2ccccc2c1 8076497 DJYUTLSRGUKDFB-GFCCVEGCSA-N 384.530 4.235 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4ccncc4)cs3)cc2)n1 8164141 CCFABUDQGILLNI-UHFFFAOYSA-N 375.457 4.260 0 40 GIAB Cc1nc2cc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)ccc2o1 8269230 IGJCGZAJHPIKQM-UHFFFAOYSA-N 395.484 4.103 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cs2)cc1 8367061 LHXXUCZGIFUGDU-HXUWFJFHSA-N 391.540 4.052 0 40 GIAB Cc1ccc(F)c(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1 8369937 DAIQYSDURUZAFQ-UHFFFAOYSA-N 381.359 4.002 0 40 GIAB CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)C(C)C)cc1 9463997 BEPQUDOPOGYGCS-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(-n2cccc2)c1 9594017 KLYCWEGRZCWCME-UHFFFAOYSA-N 384.483 4.269 0 40 GIAB CC[C@H](C)c1ccc([C@@H](NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1 9794141 CQKYFNMPOCOXEC-RXVVDRJESA-N 395.551 4.219 0 40 GIAB Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)C[C@H](c1ccccc1O)C2 10157236 OLLSDFAOOSORGI-CYBMUJFWSA-N 375.453 4.409 0 40 GIAB Cc1ccccc1-c1noc(-c2nnn(-c3ccc(Br)cc3)c2C)n1 10273386 SZFODPNIJFXBCP-UHFFFAOYSA-N 396.248 4.364 0 40 GIAB CCCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O 10274369 IJXIVQQHNXXUHA-UHFFFAOYSA-N 399.491 4.318 0 40 GIAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1 10429416 YIVVHYMQHKLKLA-UTKZUKDTSA-N 379.504 4.070 0 40 GIAB CN(C(=O)CSc1nnc(-c2cc3ccccc3o2)n1C)C1CCCCC1 10860832 UIIRUTANGHRLNT-UHFFFAOYSA-N 384.505 4.112 0 40 GIAB COc1ccc(CC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)c(OC)c1 10959629 CKVJEFWIYAKJED-LJQANCHMSA-N 381.476 4.026 0 40 GIAB O=C(CCn1ccc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3 11752441 DAOQTADGNIWLCC-UHFFFAOYSA-N 379.441 4.051 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)N1CCC(C(C)=O)(c2ccccc2)CC1 12205670 PTFWKILRZJSNTB-FQEVSTJZSA-N 383.463 4.133 0 40 GIAB COC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 12220242 KSPPKOLMGCTTRU-UHFFFAOYSA-N 395.499 4.004 0 40 GIAB C[C@H]1Oc2ccc(NCc3cccc(OCc4cccnc4)c3)cc2N(C)C1=O 12238299 RZMFTCSFOFESBQ-MRXNPFEDSA-N 389.455 4.016 0 40 GIAB O=C(CCC1CCCCC1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 12363149 LFCCNPZPUCQYBY-UHFFFAOYSA-N 386.580 4.234 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 12406113 GNSFYTVWJMJVIE-NRFANRHFSA-N 396.487 4.481 0 40 GIAB COCc1ccc(C(=O)Nc2cc(C)nc3ccc(Br)cc23)o1 12422087 MIEBJFPBSUOGJB-UHFFFAOYSA-N 375.222 4.297 0 40 GIAB Cc1cccc(N2CCN(Cn3nc(/C=C/c4ccccc4)[nH]c3=S)CC2)c1 12544093 GFLNJCKIBPGFHX-ZHACJKMWSA-N 391.544 4.199 0 40 GIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 12728741 DRVSOUUYDMVDRG-UHFFFAOYSA-N 388.467 4.197 0 40 GIAB CCCc1noc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)n1 12737786 VWPHLTCBRSJSML-UHFFFAOYSA-N 392.488 4.016 0 40 GIAB Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1[C@@H](C)c1ccccc1 12746484 MTSPYTRYKOYZRA-INIZCTEOSA-N 376.456 4.075 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)NCCc2ccc(Cl)cc2)c(C)c1 12907811 JQHJURVFPHTCRM-UHFFFAOYSA-N 387.911 4.088 0 40 GIAB COc1ccc(C)cc1NC(=O)CN1CC=C(c2c[nH]c3ccccc23)CC1 12914721 KIPWMQYAINAGON-UHFFFAOYSA-N 375.472 4.213 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)c1cc2cccc(OC)c2oc1=O 12971359 YKCDZQQFRLQXDW-UHFFFAOYSA-N 377.849 4.179 0 40 GIAB CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(C)cc(C)cc21 13568765 FNIGZLHCWDCETN-HXUWFJFHSA-N 392.282 4.324 0 40 GIAB CC(C)c1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1 14001251 DGVKDFXOPQVHCH-UHFFFAOYSA-N 392.434 4.169 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)c(C)c1 16780478 QJMHEFRVINMLBD-UHFFFAOYSA-N 392.524 4.411 0 40 GIAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](c2ccc(C)cc2)C4)cc1 20632428 GTDXFIQKFMVMOH-KRWDZBQOSA-N 384.439 4.021 0 40 GIAB COc1ccc(C[C@H](NC(=O)c2ccnc(Cl)c2)c2ccc(OC)cc2)cc1 21710962 UOIPYTCCIPXSJQ-FQEVSTJZSA-N 396.874 4.466 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)no2)cc1 21807513 SHHKXHDBGMJICL-IBGZPJMESA-N 399.878 4.036 0 40 GIAB CCn1cc(C(=O)Nc2ccccc2OC)c(=O)c2cc(C(F)(F)F)ccc21 22236818 VTJNKPYJOKTCQD-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB COc1ccc(C(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1OC 22768994 JSSJEDVZBVWHGV-UHFFFAOYSA-N 379.368 4.462 0 40 GIAB COC(=O)c1cc(NC(=O)c2occc2COc2ccccc2)c(F)cc1F 22901304 CRBYUELNBDXBEI-UHFFFAOYSA-N 387.338 4.176 0 40 GIAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccco1 23175859 IHTZICFISFAVAO-HXUWFJFHSA-N 397.434 4.486 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)N1CCCc2cc(C(F)(F)F)ccc21 24472465 VLZSUZVQQZCOKZ-UHFFFAOYSA-N 377.362 4.346 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)N[C@@H]3CCOc4ccccc43)c2C)cs1 24924828 SDUWFPSTDFNDMT-GOSISDBHSA-N 381.501 4.177 0 40 GIAB COCc1ccccc1CNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 28055599 NRIRRFGSFOBLSO-UHFFFAOYSA-N 388.316 4.235 0 40 GIAB O=C(CSc1noc(-c2ccc(Cl)cc2)n1)N1CCCc2ccccc21 28527289 AVCHFYAAWNZENJ-UHFFFAOYSA-N 385.876 4.462 0 40 GIAB CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1cccc(C)c1 31903360 KODPPPFSPIMUQR-NRFANRHFSA-N 377.488 4.497 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(F)cc1F)CC(O)=N2 32097365 YPGLKEBUADYRIL-NSHDSACASA-N 375.766 4.026 0 40 GIAB O=[S@](CCOc1ccc(Cl)cc1)Cc1nc(-c2ccccc2Cl)no1 32801073 BOPDEPYJALAVDM-VWLOTQADSA-N 397.283 4.371 0 40 GIAB C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCCC[C@H]1C 36416352 SWPXVCDCIBEVTP-YSMFQDKGSA-N 383.410 4.345 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)CCOc2ccc(Cl)cc2)c1C 39440818 JTPYXFQAOCNTFG-CQSZACIVSA-N 376.884 4.070 0 40 GIAB COC(=O)c1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1 40132152 RUCKAHSOVFGMOR-SFHVURJKSA-N 383.494 4.384 0 40 GIAB COC(=O)CN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 40150631 ZVXJNEDRNFFQKS-CSKARUKUSA-N 378.255 4.208 0 40 GIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154713 SNJNSNGRZSKAQT-ZWKOTPCHSA-N 380.271 4.281 0 40 GIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(F)c(F)cc1Cl 40159548 VTAYKHGEZXWZGU-UHFFFAOYSA-N 396.821 4.118 0 40 GIAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2cccc(C)c2)C1 44803615 OJEFIPLQNTURFF-KRWDZBQOSA-N 390.487 4.192 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCC2)cc1 44872899 VKPVGPPEWRURNB-HXUWFJFHSA-N 386.923 4.410 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)CCC(=O)c3cccs3)cc2F)C[C@@H](C)O1 46067611 ZWGIXCNYNCENCB-OKILXGFUSA-N 390.480 4.102 0 40 GIAB CCOCCCNC(=O)C1CCN(C2c3ccccc3-c3ccccc32)CC1 48366234 YZCGRBNTZWZDJL-UHFFFAOYSA-N 378.516 4.011 0 40 GIAB C[C@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc2c(c1)CC(=O)N2 53964063 JVMNJYHCIDISGZ-HNNXBMFYSA-N 396.450 4.011 0 40 GIAB NC(=O)[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)c1ccccc1 54684691 BULYVGKJQGVQSX-ZDUSSCGKSA-N 377.491 4.121 0 40 GIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cccc2ccccc12 57712348 KREHPDKTZHXQRX-UHFFFAOYSA-N 379.891 4.254 0 40 GIAB O=C1CC[C@]2(C(=O)Nc3cccc(-c4nccs4)c3)Sc3ccccc3N12 64299418 YOZHUVBGUBJXCD-HXUWFJFHSA-N 393.493 4.378 0 40 GIAB CC(C)Cn1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc2c1=O 72325597 TVIUWKCDJMLFAR-UHFFFAOYSA-N 399.494 4.337 0 40 GIAB biogenic Cc1nc(C(=O)N2CCC(c3cccc(Cc4ccccc4F)n3)CC2)co1 72350458 LBPIVMUEAILHMR-UHFFFAOYSA-N 379.435 4.128 0 40 GIAB CCOc1ccc2nc(NS(=O)(=O)c3cc(C)c(C)cc3OC)sc2c1 72414482 ZRQUACCZKJISAJ-UHFFFAOYSA-N 392.502 4.121 0 40 GIAB CCOC(=O)c1cnn2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc12 90607199 FOXSBHFCHJRRQR-UHFFFAOYSA-N 399.450 4.282 0 40 GIAB Cc1nc(CC(C)C)sc1C(=O)N[C@H](C)[C@H]1CCN(Cc2ccccc2)C1 95466146 WUAHZZAYHJMNGF-APWZRJJASA-N 385.577 4.290 0 40 GIAB CC(C)c1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3nc(N)[nH]c(=O)c32)cc1 101972833 WFFSQGIZSVIVEY-INIZCTEOSA-N 384.439 4.025 0 40 GIAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12C[C@@H]2c1ccccc1 103130154 PYWFUMYQCCIDME-LASHMREHSA-N 375.855 4.435 0 40 GIAB COc1ccc2sc(N3C(=O)C[C@@H](Cc4ccc(Cl)cc4)C3=O)nc2c1 103442122 GRUWFAGDQDLULW-GFCCVEGCSA-N 386.860 4.081 0 40 GIAB COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1 113150857 DLOHVOOEEYQCOC-UHFFFAOYSA-N 384.867 4.057 0 40 GIAB C1CCC(OB2OB(OC3CCCCC3)OB(OC3CCCCC3)O2)CC1 195769803 GNENVASJJIUNER-UHFFFAOYSA-N 377.892 4.052 0 40 GIAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)n2)c1 219304375 UIPYGGGZZVUPAE-GOSISDBHSA-N 393.487 4.396 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC 222740002 FZUKMVLGSMYKJC-GOSISDBHSA-N 393.314 4.089 0 40 GIAB Cc1ccc(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1C 223120005 NSYFERJVIOSGLQ-HXUWFJFHSA-N 394.559 4.220 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224847013 CSMBCXKGUGUPQO-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc(C)cc1I 225010260 ADDWPYFKVHHRDS-UHFFFAOYSA-N 381.213 4.251 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225612206 KCPIHDVEVSANOG-GCJKJVERSA-N 376.541 4.331 0 40 GIAB CCOc1ccc(C(=O)Nc2cc(Br)c3nc(N)sc3c2)cc1 226311380 IXRWBMCCFDMGRC-UHFFFAOYSA-N 392.278 4.292 0 40 GIAB COc1ccc(OC)c(NC(=O)c2cc3c(cc2O)c2ccccc2n3C)c1 255187872 HHGWLNCBQONHKQ-UHFFFAOYSA-N 376.412 4.307 0 40 GIAB Cc1ccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 409075482 WDFJBCUYNOGGAO-DEDYPNTBSA-N 375.403 4.018 0 40 GIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)c1 409317562 VKGHSENQEMYWAV-LICLKQGHSA-N 384.432 4.118 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)c1ccccc1NS(=O)(=O)c1ccccc1 409410756 PJWSCWDDHPOWLM-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)[C@H]1CC[C@H]1c1ccc(F)cc1 529307735 RHYHLENUJYVGKT-ROUUACIJSA-N 398.869 4.117 0 40 GIAB CCn1ccnc1[C@@H]1CCCCN1C(=O)Nc1ccc(C(F)(F)F)nc1C 549008712 BSLCFYWRUPJSLD-AWEZNQCLSA-N 381.402 4.384 0 40 GIAB Cn1cc([C@H]2CN(C(=O)NCc3cccc4ccccc34)Cc3ccccc32)cn1 575618430 HTBGMBZVQUDENC-XMMPIXPASA-N 396.494 4.431 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccco2)cc1)c1ccccc1C(F)(F)F 585148233 SWYGIKFMGOJITN-KRWDZBQOSA-N 375.346 4.429 0 40 GIAB CC(C)[C@@H](NCc1coc(-c2cc(Cl)cc(Cl)c2)n1)c1nncn1C 625419483 JCPMGIKTOBTHMP-OAHLLOKOSA-N 380.279 4.264 0 40 GIAB C[C@H](CCO)n1c(C(F)(F)F)nc2cc(N[C@@H]3CCCn4ccnc43)ccc21 655772101 ANIMNPBYEXXNMP-TZMCWYRMSA-N 393.413 4.142 0 40 GIAB COc1ccc(COCCC(=O)Nc2cnccc2-c2cccc(F)c2)cc1 674665186 RZUSQVMTLFGIIU-UHFFFAOYSA-N 380.419 4.442 0 40 GIAB Cc1cccc(Oc2ccccc2CNC(=O)N2CCC(O)(C3CC3)CC2)c1 1616043709 ASORPWMHMIJTSJ-UHFFFAOYSA-N 380.488 4.234 0 40 GIAB CCc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 954670 CTDQVDFLMWQFRE-IBGZPJMESA-N 393.878 4.422 0 40 GIAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3n2)cc1 1216636 IZVRMOJCDACZFP-OVCLIPMQSA-N 384.439 4.471 0 40 GIAB CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(Cc2ccccc2F)C1=O 1342323 UUZCKKYQJCNPRY-UHFFFAOYSA-N 396.462 4.202 0 40 GIAB O=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1ccco1 1390574 QEZJKWUHOTVUIF-UHFFFAOYSA-N 390.243 4.150 0 40 GIAB CCOC(=O)CSc1nnc(-c2ccccc2SC)n1-c1ccccc1 1397963 LSRQJAYKYLLBAT-UHFFFAOYSA-N 385.514 4.311 0 40 GIAB CCOC(=O)Nc1cc(NC(c2ccccc2)c2ccccc2)c(N)c(N)n1 1699211 ZJIORQLFVKLQEZ-UHFFFAOYSA-N 377.448 4.016 0 40 GIAB COc1ccc(C2=C(C)C[C@@H]3c4cc(OC)c(OC)cc4CCN3C2)cc1OC 1721515 WMNVBKJMCIEITE-HXUWFJFHSA-N 395.499 4.498 0 40 GIAB CCN(CC)CCNc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCC3 2196802 YBZJFPGUVGSSIO-UHFFFAOYSA-N 381.524 4.212 0 40 GIAB CC(C)OC(=O)c1c(NC(=O)COc2ccc(F)cc2F)sc2c1CCC2 2462870 DUXQVYOQIXVENF-UHFFFAOYSA-N 395.427 4.098 0 40 GIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(Cl)cc1F 3231800 LLCCBJCBFZJHKZ-UHFFFAOYSA-N 378.133 4.206 0 40 GIAB COc1cc(C(=O)OCc2csc(-c3ccccc3)n2)cc(OC)c1OC 3283621 REECDZDKLDTKOK-UHFFFAOYSA-N 385.441 4.193 0 40 GIAB CC(C)CCN(CCC(C)C)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3301247 YISSUSSOBLTZFY-UHFFFAOYSA-N 394.865 4.441 0 40 GIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2ccc(Cl)cc2Cl)c1 3382407 DOPWTYVJIOARDR-UHFFFAOYSA-N 395.286 4.086 0 40 GIAB C[C@@H](NC(=O)COc1ncnc2ccccc12)c1ccc(Cl)cc1Cl 3404006 DIQSFMKLPNYERM-LLVKDONJSA-N 376.243 4.193 0 40 GIAB CCOC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(OC)cc1 3622601 WBNRCPOGXHRNNQ-FQEVSTJZSA-N 383.488 4.417 0 40 GIAB CCSc1nnc2c(n1)O[C@H](c1ccc(C)cc1)N(C(C)=O)c1ccccc1-2 3640793 KHQLRLGAVFUILY-HXUWFJFHSA-N 392.484 4.403 0 40 GIAB CCOc1ccc([C@H]2c3cccn3CCN2C(=S)NCc2ccccc2)cc1 4088177 WPBBXTORJSSLPK-QFIPXVFZSA-N 391.540 4.367 0 40 GIAB COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1 4111480 AUCYWRZTWZBNSJ-UHFFFAOYSA-N 384.417 4.116 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1c(F)cccc1Cl 4120164 UXLZXXQXIUCCES-CYBMUJFWSA-N 392.883 4.378 0 40 GIAB CCc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)cc1 4164093 CJLQDZPAMTWEPY-UHFFFAOYSA-N 389.484 4.085 0 40 GIAB CCCC[C@H](CC)C(=O)OCCNC(=O)[C@H](C)OC(=O)[C@@H](CC)CCCC 4428347 XPCZYYMXPSFVJU-BZSNNMDCSA-N 385.545 4.010 0 40 GIAB O=C(CSc1ccccc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 4496644 WZYKJCWCSZHKQJ-UHFFFAOYSA-N 384.482 4.312 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)s3)c3ccccc32)cc1 4555168 HSMLQRAJZWUVKK-QHCPKHFHSA-N 391.492 4.372 0 40 GIAB Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3cccs3)c(=N)s2)c1 4673180 QXTDYTFXBAAKOF-UHFFFAOYSA-N 387.530 4.379 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2cccc(OC)c2)cc1 4854480 KXIZDBXFIYHFAN-NRFANRHFSA-N 377.444 4.142 0 40 GIAB COCCn1cc(NC(=O)NCCn2ccc3ccccc32)c2ccccc21 5266450 RLXOMIHDJCMVKQ-UHFFFAOYSA-N 376.460 4.064 0 40 GIAB Cc1ccc(NC(=O)CSc2ncnc3ccccc23)c(Br)c1 5559535 ISGJXZFMSACHLE-UHFFFAOYSA-N 388.290 4.432 0 40 GIAB O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cc(C(F)(F)F)ccc1Cl 6623332 XSMMCTUYRIRKOO-UHFFFAOYSA-N 375.759 4.036 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cccc3cccnc23)N2CCCCC2)cc1 6647869 FAYSYFSEXBEUOW-JOCHJYFZSA-N 389.499 4.200 0 40 GIAB CC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 6789646 YURXKFIBOOSXOT-FQEVSTJZSA-N 375.852 4.004 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 6844025 PUFPQHUHTDNEET-SFHVURJKSA-N 378.501 4.066 0 40 GIAB O=C(Cc1cccc2ccccc12)NCC(=O)Nc1cccc(C(F)(F)F)c1 7735752 SCWIBOXPPZFDBQ-UHFFFAOYSA-N 386.373 4.156 0 40 GIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(F)cc1Cl 7980719 LSJBWIXGSRNZAA-UHFFFAOYSA-N 387.842 4.158 0 40 GIAB CCCCNC(=O)/C(=C\c1cccc(N(CC)CC)c1)NC(=O)c1ccccc1 8651912 QWJZJGRCSQLBBJ-RELWKKBWSA-N 393.531 4.220 0 40 GIAB NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 8744703 RDMAVFWGFRDWLZ-UHFFFAOYSA-N 396.830 4.249 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1C 8987160 FZASMJFYJZUFTH-CYBMUJFWSA-N 377.473 4.030 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 9062684 FZSLTPHOZDKHMQ-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c(C)c1 10339010 UNCWXNJHGNRYHQ-SFHVURJKSA-N 388.533 4.022 0 40 GIAB CC(C)C[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1nc2ccccc2[nH]1 10960352 SJDMTLHXGFLSSC-HXUWFJFHSA-N 390.487 4.207 0 40 GIAB CCc1nc2ccccc2n1CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 11361919 YQLSIBPGPSVYED-UHFFFAOYSA-N 388.427 4.083 0 40 GIAB CCCc1cc(=O)[nH]c(SCC(=O)N(c2ccccc2)c2ccccc2)n1 11905452 RIHVMXAIYMZMDL-UHFFFAOYSA-N 379.485 4.179 0 40 GIAB O=C1S[C@@H](Nc2ccc(Br)cc2)C(=O)N1c1ccc(F)cc1 12112978 OQNXDTCVKKGPLM-CYBMUJFWSA-N 381.226 4.226 0 40 GIAB O=C1CCCN1C[C@H]1CCCN(CC2(c3ccc(Cl)cc3Cl)CC2)C1 12364535 VMKSBSDSFDTNRG-HNNXBMFYSA-N 381.347 4.359 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)N(C)Cc1ccccc1N1CCCCC1 12561536 VGGZYIKPETZGGJ-SFHVURJKSA-N 381.520 4.145 0 40 GIAB COc1cc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc(OC)c1OC 12614345 MSNZBDBIAXBUGL-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB CCOC(=O)Nc1ccc(C(=O)Nc2cc3c(cc2OCC)C[C@@H](C)O3)cc1 12782983 YQEFQPGQZWFSHO-CYBMUJFWSA-N 384.432 4.229 0 40 GIAB C[C@@H]1CC(=O)c2c(OCC(=O)Nc3ccccc3Br)ccc(F)c21 12859800 AFZKFVMVXDBZHM-SNVBAGLBSA-N 392.224 4.296 0 40 GIAB O=C1O[C@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)Cc2ccccc21 12863706 MBTYYXQENIECQQ-PZJWPPBQSA-N 389.476 4.004 0 40 GIAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc2c(c1)Cc1ccccc1-2 14934170 WKOGOIOHUMDZFX-UHFFFAOYSA-N 384.435 4.012 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 16019631 RJDYWCOOXVMQHL-UHFFFAOYSA-N 397.438 4.145 0 40 GIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1sc2ccccc2c1Cl 18006961 MFTUXTJCHBRZFI-UHFFFAOYSA-N 376.840 4.405 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(O)cc1)[C@@H]3c1cccnc1 19563275 UKVDLTXTYNYWFR-XMMPIXPASA-N 385.467 4.425 0 40 GIAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2)C1 19591299 UELMASIOCTVLQT-SANMLTNESA-N 399.538 4.320 0 40 GIAB CCCN1CCc2cc(-c3cncn3[C@@H](C)Cc3c(C)nn(C)c3C)ccc21 19719555 QQZSJEGQRFUIEG-INIZCTEOSA-N 377.536 4.477 0 40 GIAB COc1cccc(-c2nnc(CSc3nnc(-c4cccc(C)c4)o3)o2)c1 19927464 XPYGWVPHUOAJBN-UHFFFAOYSA-N 380.429 4.396 0 40 GIAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2C[C@H]1C 20449066 UPRUKSJRCMTTTB-CYBMUJFWSA-N 392.908 4.001 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)no2)cc1 21807510 SHHKXHDBGMJICL-LJQANCHMSA-N 399.878 4.036 0 40 GIAB Cc1ccc(Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1 23109004 HLPFOGOESXVUPY-UHFFFAOYSA-N 392.484 4.070 0 40 GIAB Cc1cc(OC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C(C)C)cc1Cl 23299387 KFKNPJOPHRVJGO-UHFFFAOYSA-N 384.863 4.167 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)NCCCOCc3ccccc3)c2C)cs1 25680855 VTYMNVWZQUSYJP-UHFFFAOYSA-N 397.544 4.260 0 40 GIAB COc1ccc(C)cc1S(=O)(=O)N(Cc1ccco1)Cc1ccccc1C 27914231 GEOUOBPGASKHTQ-UHFFFAOYSA-N 385.485 4.296 0 40 GIAB COc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)c(OC)cc1Cl 27975294 HLIUIEKVRCQFNX-LBPRGKRZSA-N 375.852 4.252 0 40 GIAB CNC(=O)c1ccc(C)c(NC(=O)c2c3c(nc4ccc(C)cc24)CCCC3)c1 31920565 COMLCSKFVUSNRP-UHFFFAOYSA-N 387.483 4.342 0 40 GIAB CC(=O)c1cc(CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)oc1C 32892919 VUHUGBZRDMJMRW-INIZCTEOSA-N 379.460 4.006 0 40 GIAB O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)Nc1ccccc1Cl 35290096 JRFXTAHDFGKOMW-UHFFFAOYSA-N 387.827 4.029 0 40 GIAB Cc1csc(=O)n1CCC(=O)Oc1ccc2cc(Br)ccc2c1 36398592 NKCGVUDFZOQXBW-UHFFFAOYSA-N 392.274 4.130 0 40 GIAB O=C1O[C@@H](C(=O)N(CCc2ccccc2)Cc2ccccc2)Cc2ccccc21 36773637 UTIOSIANJGPRPQ-HSZRJFAPSA-N 385.463 4.040 0 40 GIAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1NC(=O)c1cccnc1 38678811 LZRUNBRXVDLVLM-UHFFFAOYSA-N 381.819 4.005 0 40 GIAB Cc1nc2cc(NC(=O)c3c(C)nn(-c4ccc(F)cc4F)c3C)ccc2o1 40087689 BPRIWIWOWQDMJV-UHFFFAOYSA-N 382.370 4.469 0 40 GIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@H](c1ccc(F)cc1)C(C)C 40103805 KJKOQBMZWPWJGO-QFIPXVFZSA-N 398.526 4.405 0 40 GIAB COc1cccc(C(=O)NCc2ccc(CN3C[C@@H](C)C[C@@H](C)C3)cc2)c1OC 40121395 ZFXIYRVOKXWVAI-HDICACEKSA-N 396.531 4.112 0 40 GIAB COCc1c(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)oc2ccccc12 43944219 JXLHFLCFROUSTI-SFHVURJKSA-N 386.879 4.265 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1C[C@H]1CCCO1 52806768 AAIOYTKKVSKKCC-SJKOYZFVSA-N 394.443 4.481 0 40 GIAB CN(Cc1ccc(O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 52961687 GPHUPZILIGUCJD-UHFFFAOYSA-N 381.453 4.164 0 40 GIAB CC(C)c1sc(NC(=O)CSc2cccc[n+]2[O-])nc1-c1ccccc1 53356740 IYVGUXUYCSMAIP-UHFFFAOYSA-N 385.514 4.298 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2cccc(Cl)c2)n1 57527605 HNHZYFKIPQVJPM-UHFFFAOYSA-N 381.863 4.073 0 40 GIAB COc1ccc(-n2c(SCc3ccncc3)nc3ccsc3c2=O)cc1 71327678 GSAGUDBPNBZDEJ-UHFFFAOYSA-N 381.482 4.143 0 40 GIAB CC(C)c1noc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)n1 71889698 XJYGZSFOGANCSG-INIZCTEOSA-N 379.464 4.013 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cnc(N3CCCCC3)c(C)c2)cc1 72219170 BZBOGKWLDRUPAI-NRFANRHFSA-N 399.560 4.215 0 40 GIAB Cc1c(NCC(C)(C)C)cccc1C(=O)NC[C@@](C)(O)c1ccc(F)cc1F 78995703 SZYRNPMFQJTSPT-JOCHJYFZSA-N 390.474 4.369 0 40 GIAB C[C@@H]1CN(c2ccccc2NCc2cc(Cl)c3c(c2)OCCO3)C[C@@H](C)O1 84713938 XBCHOADOCCBHOP-HUUCEWRRSA-N 388.895 4.337 0 40 GIAB CC(C)(COc1ncccc1C(F)(F)F)Nc1nccc(C(F)(F)F)n1 89761835 NVQNXTFHHPWUBA-UHFFFAOYSA-N 380.292 4.179 0 40 GIAB CO[C@@H](c1ccc(F)cc1)[C@H](C)NC(=O)c1cccc(-c2noc(C3CC3)n2)c1 95457862 DFZYXJRLFADVSA-ORAYPTAESA-N 395.434 4.259 0 40 GIAB Cc1ccc(-c2csc3ncnc(NCCc4nncn4C(C)C)c23)cc1 95960345 QAYKPXVFROTBLO-UHFFFAOYSA-N 378.505 4.494 0 40 GIAB Fc1ccc2nc(CN3CCC[C@@H](c4n[nH]c(-c5ccccc5)n4)C3)oc2c1 95993127 UILYVZBGUXNWOQ-OAHLLOKOSA-N 377.423 4.132 0 40 GIAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100823510 XJKYPLATQRCOSO-KRWDZBQOSA-N 383.249 4.105 0 40 GIAB CN1CCC(CN(C)C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 103453037 FQZLMOSOZJOQMA-UHFFFAOYSA-N 392.499 4.426 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1cc(C)cc(C)c1C 218969526 FGVKSHLMSFCLGZ-IBGZPJMESA-N 383.488 4.418 0 40 GIAB COc1ccccc1OCC(=O)N1CCS[C@H](c2cc(F)ccc2F)CC1 219316518 GACKWYUCXFZWMZ-IBGZPJMESA-N 393.455 4.059 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1cccc(C)c1 222625799 HOQBTAMKWICMRG-OFNKIYASSA-N 394.559 4.302 0 40 GIAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922438 GZOGJYSGQQVWQK-LJQANCHMSA-N 398.522 4.482 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2cccs2)no1 223034649 KZYNTMBFEZOCEZ-CQSZACIVSA-N 391.880 4.234 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223283393 OCRSGOBABVMFKW-SFHVURJKSA-N 384.495 4.010 0 40 GIAB Cc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(C)c1 223333327 SKKIMZZMTNSLSS-UHFFFAOYSA-N 386.495 4.457 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1 223756118 RSESPAAKQYWBBJ-LJQANCHMSA-N 378.516 4.014 0 40 GIAB CCc1nnsc1C(=O)N1CCC[C@@H](c2cc(-c3ccccc3)cc(C)n2)C1 257340701 ZHFUQHBBIVCJSW-QGZVFWFLSA-N 392.528 4.491 0 40 GIAB CN1CCN(c2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)CC1 301680552 BSCRHTTWBMBGBE-UHFFFAOYSA-N 386.499 4.434 0 40 GIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1 408591956 MPKPDWIEZPAQIO-UHFFFAOYSA-N 399.875 4.154 0 40 GIAB Cc1ccnc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 408625483 YHTXPKPZKQPBHL-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB C[C@@H]1CCCCN1C(=O)c1ccc(NCc2cn(C(C)(C)C)nn2)cc1Cl 559999377 SXEMXEFKARFWDG-CQSZACIVSA-N 389.931 4.313 0 40 GIAB O=C(NCc1cc2ccccc2s1)NCC1CCN(c2ccncc2)CC1 560848679 BNBKGIROCHBCQJ-UHFFFAOYSA-N 380.517 4.012 0 40 GIAB O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cncc(C(F)(F)F)c1 585083734 CUEASSSMTAAQQI-UHFFFAOYSA-N 398.812 4.232 0 40 GIAB O=C(CCCCOc1ccc(Br)cc1)NC/C=C/c1cccnc1 615219945 MLPROOQEFMNLPV-GQCTYLIASA-N 389.293 4.223 0 40 GIAB COc1ccc2c(c1)OC(C)(C)CN(C(=O)C[C@@]13CCCC[C@@H]1C3(F)F)C2 616386948 AVEJNZWFFSJQTR-PXNSSMCTSA-N 379.447 4.410 0 40 GIAB C[C@H](NC[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2c(c1)CCC(=O)N2 675786933 LMBDUHGCEXZWSH-ICSRJNTNSA-N 377.532 4.134 0 40 GIAB C[C@@H](Cc1ccco1)NC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 2037845347 AXOSVHVLTYUAAF-HNNXBMFYSA-N 383.467 4.322 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C[C@H](C)c3ccccc3)s2)cc1OC 804748 WAAFGEYWFDZQBC-AWEZNQCLSA-N 397.500 4.278 0 40 GIAB CCCc1nc2ccc(NC(=O)CC)cc2c(=O)n1Cc1ccccc1Cl 930645 YOLIGPIRZMVRLR-UHFFFAOYSA-N 383.879 4.399 0 40 GIAB O=C(NCc1ccccc1)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 1396423 RRGNZONMHSPZSK-UHFFFAOYSA-N 387.266 4.133 0 40 GIAB Cc1cccc(C)c1NC(=O)C1(N(CCO)C(=O)c2ccccc2)CCCCC1 1410275 BEPIZGZIHLJSBQ-UHFFFAOYSA-N 394.515 4.080 0 40 GIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCC3 2232247 OFXVHEABNDBABV-UHFFFAOYSA-N 394.525 4.365 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccccc3C)n2)cc1OC 2433500 QUONIADIYBZKOJ-UHFFFAOYSA-N 381.432 4.024 0 40 GIAB Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)s1 3249947 YDYUOIDKMSPBRF-UHFFFAOYSA-N 399.512 4.260 0 40 GIAB CC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 3430899 ZZRIKJYUUBEIPQ-UHFFFAOYSA-N 384.229 4.410 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c(C)c1 4087558 BCHAKAQIAKWFAO-UHFFFAOYSA-N 393.468 4.217 0 40 GIAB COc1cc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc(OC)c1OC 4138203 FVKSCHKBLZVANM-UHFFFAOYSA-N 394.471 4.003 0 40 GIAB COc1ccccc1C(=O)Nc1c2c(nn1-c1cc(C)cc(C)c1)CSC2 4176009 IYMOQNIPCMKXMJ-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(OCC(C)C)cc1 4362560 CCQXRXHAOGUREX-UHFFFAOYSA-N 375.852 4.479 0 40 GIAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)c4ccc(Br)cc4)cc1c32 5153746 MEEBLJWSBORZMO-LLVKDONJSA-N 385.261 4.098 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1 5223057 FQYGIQQGEMPATP-UHFFFAOYSA-N 382.466 4.105 0 40 GIAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)OC34CCCC4)c2)cc1 5274437 BYFVABRNMIOHJF-IBGZPJMESA-N 392.455 4.062 0 40 GIAB COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)cc1OC 5346338 SKMKLSZGEIVNDO-GFCCVEGCSA-N 394.500 4.072 0 40 GIAB Cc1nc(S[C@@H](C)C(=O)NC2CCCCC2)c2c3c(sc2n1)CCC3 6114135 VFCPCVVRCLOVDE-NSHDSACASA-N 375.563 4.418 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1F 6128455 FUIGMDOTJSSNKS-UHFFFAOYSA-N 382.464 4.323 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4cccs4)cs3)ccc12 6217006 ZBESEFJCWUFKIC-UHFFFAOYSA-N 398.465 4.304 0 40 GIAB biogenic Cc1sc2ncnc(NCC(=O)Nc3ccccc3Br)c2c1C 6543493 OZBNDWMZGLFMMB-UHFFFAOYSA-N 391.294 4.121 0 40 GIAB Cc1ccc([C@@H](OC[C@@H](O)CNCc2ccc(F)cc2)c2ccccc2)cc1 6939366 UEZPBJVNXRYERI-ZEQRLZLVSA-N 379.475 4.391 0 40 GIAB CS(=O)(=O)N1CCCc2cc(-c3csc(-c4cccs4)n3)ccc21 7736643 LHGZKKHPFHKOAR-UHFFFAOYSA-N 376.528 4.251 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N(C)Cc3ccccc3)s2)c1 7979112 ZPVRWAOUPINTBC-UHFFFAOYSA-N 384.530 4.341 0 40 GIAB CCc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(C)cc4s3)CC2=O)cc1 8262254 XEMAYCUMSMOKOI-OAHLLOKOSA-N 379.485 4.159 0 40 GIAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OC)cc3)cc21 8959627 ZDJPAJMFBXQFNK-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 9180709 JGPZGNYHWZAAAT-UHFFFAOYSA-N 380.827 4.002 0 40 GIAB Cc1cc(C)c2nc(NC(=O)CSc3nncn3-c3ccccc3)sc2c1 9604452 VKQNQFJWOQOWHG-UHFFFAOYSA-N 395.513 4.225 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 9886198 NPTJPFCUDPODSS-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1 9901316 DCFIKKAUGXRQSQ-ZDUSSCGKSA-N 399.288 4.283 0 40 GIAB CN(C)CCCN(C(=O)c1ccccc1)c1nc2c(F)cc(F)cc2s1 10068773 KCHTVRFGMIROCQ-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB COc1ccc(CCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 10543194 SHHXQJILWIUGGF-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1 10898640 XJKINLCAYZXYIQ-VAWYXSNFSA-N 392.480 4.389 0 40 GIAB COc1ccccc1-c1nn2c(-c3ccc(Br)cc3)nnc2s1 11279747 WYHDJJHVRBLVCF-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ccccn1 11710559 XRNCLHBAVIYTCV-INIZCTEOSA-N 385.533 4.056 0 40 GIAB COc1cc(NC(=O)[C@@H](C)Nc2ccc(OCC(F)(F)F)cc2)cc(OC)c1 11713959 DMHXIYHQROWUCC-GFCCVEGCSA-N 398.381 4.084 0 40 GIAB COC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 11766086 JAAIPYMGLBQPCT-CYBMUJFWSA-N 386.831 4.286 0 40 GIAB Cc1ccccc1OCCSc1nc2ccccc2n1CC(=O)NC(C)(C)C 12062353 FNUBCYAADHMZER-UHFFFAOYSA-N 397.544 4.431 0 40 GIAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)C3CC3)C1)N2 12181791 XYYPFHBGTKXUGE-IJEWVQPXSA-N 398.473 4.117 0 40 GIAB C[C@@H]1Oc2ccc(NCc3cccc(OCc4cccnc4)c3)cc2N(C)C1=O 12238295 RZMFTCSFOFESBQ-INIZCTEOSA-N 389.455 4.016 0 40 GIAB O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1cncn1-c1ccccc1 12535402 GLYCXTVXQCKLBQ-UHFFFAOYSA-N 396.422 4.450 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N2CCC[C@@H]2c2ccccc2)cc1 12601643 XJOVVLNYIYQFEJ-HXUWFJFHSA-N 393.512 4.337 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H](Cc3ccccc3)n3cnnn3)cc2)cc1 12782560 VPRMAGLDIAGOHB-JOCHJYFZSA-N 399.454 4.196 0 40 GIAB Cc1cccc2c(=O)n(CCC(=O)N(C)[C@H](C)c3cc4ccccc4o3)cnc12 12896635 GJVOHEVRZUYHST-MRXNPFEDSA-N 389.455 4.061 0 40 GIAB O=C1COc2ccc(NC(=O)c3cccc4c5c([nH]c34)CCCCC5)cc2N1 12986093 NKUFEXILHPKYAF-UHFFFAOYSA-N 375.428 4.020 0 40 GIAB COc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1O 13095656 PQADJLRVJYAPHM-WQLSENKSSA-N 388.876 4.315 0 40 GIAB C[C@H]1CC(O)=Nc2ccccc2N1C(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 13625127 JLUKEAOBVACAOT-KPZWWZAWSA-N 383.835 4.246 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Br)c(C)c1)[C@@H]2C(=O)O 17080079 FXSOVLRGNVFBOP-NSNWQYSKSA-N 392.293 4.389 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cc(C(=O)c2ccc(F)cc2)c2ccncc21 19496241 WMMTXJZYFANOSN-QRWLVFNGSA-N 393.462 4.101 0 40 GIAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)C4CCCC4)C3)cc2N1 19520658 DKTXMWJFWBILHC-ZMSDIMECSA-N 398.473 4.477 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@@H](C)Cn3nc(C)cc3C)[C@H]3CCCC[C@H]32)cc1 19573608 UBRIEDXZEDMPKT-SNBNJOFPSA-N 395.547 4.233 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc2c(c1)ncn2C1CC1)c1cccc(Cl)c1 19663246 HOESFMCHMACGOB-FQEVSTJZSA-N 382.895 4.057 0 40 GIAB O=C(O)c1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)cc1 19927935 ISVOLINMVIMKMM-UHFFFAOYSA-N 391.246 4.490 0 40 GIAB O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccc2c(c1)OCCO2 20412137 CQHLYMJMPGFUHZ-UHFFFAOYSA-N 381.428 4.200 0 40 GIAB Cc1nc(-c2cc3ccc(OCC(=O)N4CCCCCC4)cc3oc2=O)cs1 20738681 RFZIUYZXWZNGMN-UHFFFAOYSA-N 398.484 4.006 0 40 GIAB COc1ccc([C@H](C)NC(=O)CSCc2cccc(Cl)c2)cc1OC 22523548 SMOFKCUYIBUIAT-ZDUSSCGKSA-N 379.909 4.468 0 40 GIAB Cc1ccccc1CNC(=O)[C@H](C)OC(=O)CCCc1c[nH]c2ccccc12 22575384 HEMPYLLXKHWHOO-KRWDZBQOSA-N 378.472 4.047 0 40 GIAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(-c2ccccc2)cc1 24633436 CAMQNFDDQUFWAN-UHFFFAOYSA-N 386.495 4.116 0 40 GIAB CSc1ccccc1NC(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1 24662966 UZJYRSIEUMUKRW-HNNXBMFYSA-N 381.501 4.368 0 40 GIAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCCO2 24860129 QFBKJRXECXQMAP-UHFFFAOYSA-N 383.473 4.235 0 40 GIAB Cc1noc(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1 24969601 CYHSHNIICHFJDP-UHFFFAOYSA-N 389.384 4.164 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)c1 25545007 VHKYLIYGNPREPT-UHFFFAOYSA-N 393.512 4.372 0 40 GIAB CCCc1noc([C@H](C)Sc2nc3cc(C(=O)OCC)ccc3n2CC)n1 27775492 OMSMUUJTXQGTJS-LBPRGKRZSA-N 388.493 4.422 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(CN(C)Cc3ccc(C)cc3C)s2)cc1 29939586 UMDMGYLFQYEOIT-UHFFFAOYSA-N 394.544 4.025 0 40 GIAB CCOc1ccc(OCC)c(NC(=O)CN2CC=C(c3ccccc3)CC2)c1 30633758 YHUJTYNRTKTWBB-UHFFFAOYSA-N 380.488 4.212 0 40 GIAB C[C@@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 32068235 JZYOQPBSKIOCIK-YUBHHTAFSA-N 398.284 4.214 0 40 GIAB Cc1sc2nc(NC[C@H]3CCCO3)n3nc(-c4ccccc4)nc3c2c1C 32090636 FRDJOCNEJXHJKZ-OAHLLOKOSA-N 379.489 4.214 0 40 GIAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2ccccc2Cl)cc1 32611851 BDPMVRYCFVWNSO-UHFFFAOYSA-N 388.880 4.180 0 40 GIAB O=C(c1ccc(CN2CCCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 38850804 DNBSAGYGHYPMTH-UHFFFAOYSA-N 391.559 4.021 0 40 GIAB Cc1nc(-c2ccc3c(c2)N(Cc2c(C)noc2C)C(=O)[C@@H](C)O3)c(C)s1 40598581 UQENBYJLJDYHPC-GFCCVEGCSA-N 383.473 4.346 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 55160998 DGABKXLVXPYZII-UPUIDHLLSA-N 392.580 4.478 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccccc1Cl 57303838 WRLQLLAIWRQPHN-AWEZNQCLSA-N 382.895 4.432 0 40 GIAB Cc1ccc(OCCOC(=O)c2ccc(CNC(=O)c3cccs3)cc2)cc1 61419064 FPOOWYWBMXINHA-UHFFFAOYSA-N 395.480 4.222 0 40 GIAB COc1ccc(CCNC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)cc1 61997136 QSSOQMCGHHDNPY-UHFFFAOYSA-N 380.444 4.110 0 40 GIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2F)cc1 64477067 RCZPPHASIRDDQR-UHFFFAOYSA-N 390.299 4.135 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(Cl)c3C)ccc21 64946813 IMRZZMYLFANRBB-UHFFFAOYSA-N 396.921 4.236 0 40 GIAB COc1ccc(CCCNC(=O)CCCOc2ccc(Cl)cc2)cc1OC 65091530 YCABCGHLJIHQGX-UHFFFAOYSA-N 391.895 4.265 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(F)c3)n2)cc1 67257685 LDVBFCKNXXRVSE-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB O=c1c2sccc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1cccc(F)c1 67258296 DANMUVHTNKAJDT-UHFFFAOYSA-N 386.835 4.055 0 40 GIAB O=C(Nc1nccs1)c1cc2ccccc2o/c1=N\c1ccc2c(c1)OCO2 67296035 ZDCQSDRJKOGSPE-QOCHGBHMSA-N 391.408 4.103 0 40 GIAB CCc1c(C)nc2cc(C3CCOCC3)nn2c1NCCCN1CCCCCC1 72337440 XEFWFHFOYIDPSG-UHFFFAOYSA-N 399.583 4.172 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2[nH]nc(C)c2Br)cc1 84008033 BKWQQALMEYOGIO-OAHLLOKOSA-N 392.297 4.247 0 40 GIAB Cc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cn2)cc1C 84180796 URZXLAPRGQJEPG-UHFFFAOYSA-N 389.864 4.340 0 40 GIAB CC(C)C[C@@H](CNc1cc(C(F)(F)F)nc2ccccc12)N1CCOCC1 89821014 NXCLVKVGIIEUPO-HNNXBMFYSA-N 381.442 4.412 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2ccc3ncccc3c2)S1 95474248 OGWYASQCLXZJQN-SFHVURJKSA-N 380.473 4.375 0 40 GIAB COc1cccc(-n2cnc3c2[C@H](c2ccc(C(=O)O)cc2)SCC(O)=N3)c1 95477320 SAEQTTVUZXBBRD-SFHVURJKSA-N 395.440 4.003 0 40 GIAB CCc1sc(C(=O)N2CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1C 95943384 MBOKXEJYPKNOAL-FQEVSTJZSA-N 378.538 4.092 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CC(=O)O)(c2ccc(Br)cc2)CC1 98213980 IJJUJLLVKCKTSB-UHFFFAOYSA-N 398.297 4.193 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1ccccc1OC)C2 100425951 WLXFMNYEOGPPBF-PMACEKPBSA-N 394.515 4.019 0 40 GIAB Cc1ccc(C(=O)/N=c2/sc3cc(Br)ccc3n2C)cc1C 100813355 SEQWBEAXNKHWPU-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB C[C@@]12C[C@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2 101084950 MPFQMDIIOVBYBY-SUMWQHHRSA-N 395.203 4.497 0 40 GIAB OC1=C2C(=Nc3nonc3N[C@@H]2c2cccc(O)c2)C[C@H](c2cccs2)C1 102752576 VDAFZCSEAJJCCR-APPDUMDISA-N 380.429 4.466 0 40 GIAB O=C(c1cc(=O)c2ccccc2o1)N1CCS[C@H](c2ccccc2F)CC1 219104840 ZHSDXGQCDIEBQM-FQEVSTJZSA-N 383.444 4.253 0 40 GIAB CCc1ccc(O[C@H](CC)C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 222902051 GHANTKHPHWNKHO-LJQANCHMSA-N 379.460 4.115 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 223467487 YJVPHLBQLKGVQR-KRWDZBQOSA-N 398.934 4.335 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223871384 QKQODWNXHDRISX-GOSISDBHSA-N 384.495 4.010 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223929405 HMOTWYMXUFZNKY-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)C(C)C 224254909 YLGABEABXJAZRJ-AWEZNQCLSA-N 392.546 4.043 0 40 GIAB COc1cccc(OCCNC(=O)c2ccccc2CCc2ccccc2)c1 224280046 GUFZNCCCAPPCOF-UHFFFAOYSA-N 375.468 4.289 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225091120 RYOONHMZCBSCKQ-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225108627 YDLXQRJFYHRFAL-QGZVFWFLSA-N 384.501 4.496 0 40 GIAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1C 225299378 RPDRZBIYPKMXGD-SFHVURJKSA-N 377.488 4.054 0 40 GIAB C[C@H](NC(=S)Nc1nc(N2CCCC2)cc(C(F)(F)F)n1)c1ccccc1 225963375 UOHYPNHPBHOXPT-LBPRGKRZSA-N 395.454 4.143 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@](O)(c1ccco1)c1cccs1 238933217 VGHKKPPBITVPJV-SFHVURJKSA-N 392.864 4.061 0 40 GIAB O=C(Cc1c(F)cccc1Cl)NC[C@@](O)(c1ccsc1)c1cccs1 253405138 RVTUZHMIWFEWHZ-GOSISDBHSA-N 395.908 4.197 0 40 GIAB CC(=O)Nc1cc(CCC2CCN(Cc3ccc4[nH]ccc4c3)CC2)ccn1 257245294 IOWHMIIMSWVGBA-UHFFFAOYSA-N 376.504 4.366 0 40 GIAB Cc1cccc(-c2cnc3n2C[C@]2(CCN(Cc4ccc(F)cc4)C2)OC3)c1 306125430 CQPAMJDHTGFXDH-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB Cc1cccnc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 408619861 IBELAPDPVILJTM-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1C 408639980 GZWKFRXCHXTLDL-CQSZACIVSA-N 387.277 4.058 0 40 GIAB COc1cccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)c1 409108615 XFDJDAHFVRUBCT-RFUYNDQBSA-N 398.425 4.220 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3cc(C)cc(C)c3)c(=S)o2)cc1 409163330 PRSUQEXMHHLZEG-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB Cc1ccc2nc(C[C@H]3CN(CC4CCCCC4)CC[C@H]3CC(=O)O)[nH]c2c1 514289434 UELBQRDBLAFPTB-OALUTQOASA-N 383.536 4.407 0 40 GIAB biogenic,in-vitro Cc1ccc(-c2nnc(CN(Cc3ccc(F)cc3)C3CCOCC3)o2)cc1 585082918 RWTIKKBKUSFKGQ-UHFFFAOYSA-N 381.451 4.365 0 40 GIAB Cn1ccnc1CNC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12 590738053 PNAYPFKHMDXEHY-UHFFFAOYSA-N 394.425 4.096 0 40 GIAB CC1(C)[C@H]2CCC[C@H]2[C@H]1NCc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1 657994862 ZHKLNTNSGFUZSN-DVOMOZLQSA-N 375.456 4.023 0 40 GIAB CCC(=O)N(C)c1ccc(NC(=O)Nc2cc(C)n(-c3ccccc3)n2)cc1 1202747636 SKDXFNKZBOITTE-UHFFFAOYSA-N 377.448 4.198 0 40 GIAB O=C(c1ccc(Cl)c(I)c1)N1C[C@H]2CCC[C@@H](C2)C1 1623804955 HUNVVZWPYLEWDK-QWRGUYRKSA-N 389.664 4.207 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)c3ccc(C)c(C)c3)o2)cc1OC 882424 QGASEQWMGRWAHN-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 976901 YVWKANSCHVTHSB-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)c1ccco1)c1ccccc1 1379932 CSKYTUVTTXQITQ-FQEVSTJZSA-N 378.428 4.320 0 40 GIAB CCCOC(=O)c1cccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1 1871173 UNPCWGQGTNIGOO-UHFFFAOYSA-N 383.473 4.314 0 40 GIAB CCCC[C@@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 2106851 NCYLRYJFQRVHOD-UZLBHIALSA-N 395.547 4.215 0 40 GIAB biogenic CCN(CC)[C@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccccc1 2500442 NPKQMNSCEOXHMN-YADHBBJMSA-N 380.513 4.256 0 40 GIAB Cc1sc2ncn(CC(=O)c3cc(C)n(C)c3C)c(=O)c2c1-c1ccccc1 2660721 BISJRDHAXGUPMP-UHFFFAOYSA-N 391.496 4.272 0 40 GIAB Cc1ccc(NC(=S)N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C)c1 2682842 RSVQSEMUJPHQLS-CYBMUJFWSA-N 396.771 4.058 0 40 GIAB Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)nn1-c1ccc(F)cc1F 3111120 VZVUOLWKSIOJGR-UHFFFAOYSA-N 383.185 4.413 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)s2)cc1 3314300 ZUNRPLLEWROSJE-WFASDCNBSA-N 392.550 4.077 0 40 GIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1 3317184 RMULQMSQKUGLIA-UHFFFAOYSA-N 386.256 4.200 0 40 GIAB O=C1OCC[C@H]1Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 3320338 VJYZHOLOAIJUEJ-OAHLLOKOSA-N 385.470 4.482 0 40 GIAB O=C(Cc1cccc(C(F)(F)F)c1)NC[C@@H](c1ccco1)N1CCCCC1 3413688 PKVJKEAMWZANQA-KRWDZBQOSA-N 380.410 4.184 0 40 GIAB Cc1ccc(SCc2cc(=O)n3cc(Br)ccc3n2)c(C)c1 3519519 UVGOGDSSUQNOBN-UHFFFAOYSA-N 375.291 4.366 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)c1 4176148 PZGCGRBMNRDDON-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB CCCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2ccncc2)s1 4881377 IGKKANMPERBLBC-UHFFFAOYSA-N 396.516 4.375 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H]3CCCc4ccccc43)c(Cl)cc12 5040092 PLUUVAFDNFEJCX-SFHVURJKSA-N 397.858 4.327 0 40 GIAB Fc1ccc(-n2ncc3c2ncn2nc(Cc4cccc5ccccc45)nc32)cc1 5159754 NIDLSTAZTHLGHO-UHFFFAOYSA-N 394.413 4.346 0 40 GIAB COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1 5240076 KNXBKMABKOQUBC-UHFFFAOYSA-N 399.450 4.263 0 40 GIAB COCCn1c(SCC(=O)c2ccc(C)cc2C)nnc1-c1cccc(C)c1 5243491 CXAOQFXDFNHIOE-UHFFFAOYSA-N 395.528 4.492 0 40 GIAB Cc1cccc(Cn2cccc(C(=O)Nc3cccc(Br)c3)c2=O)c1 5269634 IAEVQSOLUUBZJN-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc4c(c2)OCO4)N3)C1 5274743 BZOXZGJVHGZOBZ-KPZWWZAWSA-N 384.501 4.482 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN(C)S(=O)(=O)c1cccs1 5438108 OGWUYBSNXKXHAS-UHFFFAOYSA-N 394.562 4.254 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nc(CNc3ccccc3)n[nH]2)cc1C 5448308 PBTGIFJESWLLKW-HNNXBMFYSA-N 381.505 4.153 0 40 GIAB O=C(COC(=O)c1ccc(Br)cc1)Nc1ccc2ccccc2c1 5717578 VZGKAEYSRGLOEU-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB COc1ccc(C(=O)CSc2nc3nc(C)c(Br)cc3[nH]2)cc1 6279953 CTOMWAVOJKSMAX-UHFFFAOYSA-N 392.278 4.012 0 40 GIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 6629895 ADYIUZAOPHFCTK-UHFFFAOYSA-N 375.925 4.309 0 40 GIAB COc1cc(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 6640171 PXRGACFHXRZKSQ-UHFFFAOYSA-N 399.365 4.182 0 40 GIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1 6650965 QCIOSXFVLUNPBV-MTOJCTJASA-N 391.489 4.244 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C1=O 6657335 UCSLRWBWSSXYSN-GZTJUZNOSA-N 385.441 4.488 0 40 GIAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1cccc2ccccc12 7198279 MJYUEQUFTQUFBT-JTQLQIEISA-N 380.395 4.106 0 40 GIAB COc1ccc(CCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 7204263 ZTDVRIYTUPRZDI-INIZCTEOSA-N 399.487 4.330 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)c1 7583235 MXIDQKPJWQYBMX-QFIPXVFZSA-N 393.531 4.117 0 40 GIAB CN(C)C1(CNC(=O)COc2ccc3oc4c(c3c2)CCCC4)CCCCC1 7781660 AMWQSGWRHQHDMN-UHFFFAOYSA-N 384.520 4.071 0 40 GIAB CC(=O)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 7928817 YZBATRSKNLFZSU-CYBMUJFWSA-N 392.238 4.155 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccccc2SC)c(OC)c1 8132350 USCSDOWQYQVQHS-GOSISDBHSA-N 386.517 4.201 0 40 GIAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCCCC2)cc1OC 8749453 DROYNCIUYILQPK-UHFFFAOYSA-N 391.471 4.183 0 40 GIAB COc1cc(Br)c(CC(=O)NCCC2=CCCCC2)cc1OC 8848562 YEGXJIUMAULWER-UHFFFAOYSA-N 382.298 4.016 0 40 GIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c1 9164895 SUEMUMPUKMWMOR-UHFFFAOYSA-N 380.488 4.338 0 40 GIAB O=C(COC(=O)c1ccccc1CSc1nc2ccccc2o1)c1ccc[nH]1 9555977 WOQODTLLQUHYSQ-UHFFFAOYSA-N 392.436 4.488 0 40 GIAB CCCCOc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)ccc1Cl 11614004 YDHFCODEBRIOEQ-UHFFFAOYSA-N 383.853 4.018 0 40 GIAB COc1ccccc1CNc1ncc(-c2cccs2)c(-c2nccn2C)n1 12221773 KARFUKNDEKVGPN-UHFFFAOYSA-N 377.473 4.226 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)[C@@H]3CC=CCC3)cc2N1 12337975 NNLGDQHSYTXUSZ-RRCSTGOVSA-N 382.430 4.210 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 12417707 VVRRLFKDHCSQJE-GASCZTMLSA-N 380.444 4.071 0 40 GIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2)CC1 12563731 SZCLFKSHVGEIQP-UHFFFAOYSA-N 383.904 4.426 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(Cl)ccc1Cl 12564010 UQMUMHPRYKBLSK-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(OCc2cn3ccccc3n2)c1 12738758 VNFNQIDUHCYKLT-NRFANRHFSA-N 399.450 4.167 0 40 GIAB COc1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1Br 12782106 QUYXWHAKVBFDIH-UHFFFAOYSA-N 393.262 4.104 0 40 GIAB CN(C(=O)c1cnc2c(cnn2Cc2ccccc2)c1)[C@H]1CCc2ccccc21 12790144 NWHHJDZRIFHCSK-QFIPXVFZSA-N 382.467 4.239 0 40 GIAB Cc1cccc(N(Cc2ccccc2)C(=O)CCc2c(C)nc3ncnn3c2C)c1 14170813 HZBDBVUCZXGFGF-UHFFFAOYSA-N 399.498 4.216 0 40 GIAB CNc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1 16189491 LGZDIGBBDWQUOE-UHFFFAOYSA-N 398.257 4.135 0 40 GIAB O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccccc1)N1CCOCC1 16958745 PDUJPJAFFIKCSE-OWBHPGMISA-N 395.695 4.442 0 40 GIAB Cc1ccc2cc(COC(=O)c3ccc(NC(N)=O)cc3)c(Cl)nc2c1C 18779061 CZMQXUIPZAIFLE-UHFFFAOYSA-N 383.835 4.353 0 40 GIAB Cc1cc2ccncc2n1CC1(O)C[C@@H]2CC[C@H](C1)N2Cc1ccc(F)c(F)c1 19127131 MSRBGPRAXRVNAM-LIMIJEPZSA-N 397.469 4.181 0 40 GIAB O=C(CCCOc1cccc(F)c1)N1CCC[C@@H]1c1n[nH]cc1-c1ccncc1 19294266 CVPVOJZBDJGUNF-HXUWFJFHSA-N 394.450 4.134 0 40 GIAB CCC[C@@H](C)C(=O)N(C)C1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2 19501832 VXMSMKPZIUIHCK-WMAFBANVSA-N 386.536 4.004 0 40 GIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(Cl)cccc1Cl 19597546 RRLSXWOPNTVBKD-UHFFFAOYSA-N 398.286 4.354 0 40 GIAB CCc1nc2ccccc2n1[C@H](C)C(=O)Nc1cnn(Cc2ccccc2F)c1 19718458 XVMFIFDUWQSYSR-OAHLLOKOSA-N 391.450 4.182 0 40 GIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2C)o1 19928516 UNSCRPJUGFIBAR-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)NCCCOc2ccccc2F)c1 21710815 AENQJJRZZZRXAE-UHFFFAOYSA-N 398.434 4.208 0 40 GIAB O=C(CCc1ncc(-c2ccccc2)o1)/N=c1\ccccn1Cc1ccccc1 22243120 WUJUXSNIQBWLJV-XTCLZLMSSA-N 383.451 4.252 0 40 GIAB Oc1nc(CN(Cc2ccco2)Cc2ccco2)nc2c1oc1ccccc12 24809558 RVMVYRMBHZHZPG-UHFFFAOYSA-N 375.384 4.470 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccc(OC)cc1 24831796 KEFBGSYNTZJVPA-UGKGYDQZSA-N 395.503 4.117 0 40 GIAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc2ccccc2c(=O)[nH]1 25675232 TVPYHBRMUKHTJN-UHFFFAOYSA-N 380.407 4.324 0 40 GIAB Cc1ccc(OC[C@@H](O)CN(CCc2ccccc2)Cc2ccccc2)cc1 27666040 ANPLYRGZQFFSJB-DEOSSOPVSA-N 375.512 4.480 0 40 GIAB Cc1sc2c(c1C)c1nc(-c3ccco3)nn1c(=O)n2Cc1ccc(F)cc1 32104777 VDEUTUQLXSJXTA-UHFFFAOYSA-N 394.431 4.170 0 40 GIAB COc1cccc(CN(C)[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32850932 MKLCVBXJVJZXLE-CYBMUJFWSA-N 395.484 4.446 0 40 GIAB COc1ccc(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cn1 32900355 UXYQNGTWGCUYQF-MRXNPFEDSA-N 389.455 4.176 0 40 GIAB CCCc1cc(=O)[nH]c(SCC(=O)N(CC)c2cccc3ccccc23)n1 32910022 MEBVBNUWVQUNCQ-UHFFFAOYSA-N 381.501 4.021 0 40 GIAB O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(Br)cc1Cl 32994688 XEPGEZZXLRFHDU-UHFFFAOYSA-N 396.672 4.253 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 38756309 TVJYBGKVLCTYGD-XAYKGCCJSA-N 378.516 4.010 0 40 GIAB O=C(NCC1CCN(c2ccccn2)CC1)Nc1ccc(Cl)c(Cl)c1 43976583 DOWZIFOZFFZETJ-UHFFFAOYSA-N 379.291 4.427 0 40 GIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccccc3CO)c(C)c12 50003092 YIBUSVRLJYIJHR-UHFFFAOYSA-N 383.517 4.028 0 40 GIAB O=C(COC(=O)c1ccc(F)c(Cl)c1)Nc1cccc(C(F)(F)F)c1 51353992 NBKMVXXCTNUSDM-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CCOc1ccc([C@@H]2N(c3cccc(Cl)c3)C(=O)[C@H]3CCCN23)cc1OC 57011153 MLMWKRDETQORGQ-XLIONFOSSA-N 386.879 4.257 0 40 GIAB Cc1nc2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc2n1C 58168048 JPSWGTRBAYRARU-IBGZPJMESA-N 391.471 4.020 0 40 GIAB O=C(c1csnn1)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 58200893 RNDSRBBXYAMLSB-UHFFFAOYSA-N 379.272 4.083 0 40 GIAB CCCC(=O)N[C@@H]1CCCN(C(=O)c2sc(-c3ccc(C)cc3C)nc2C)C1 60352642 SPAIHLXCPFAXNE-QGZVFWFLSA-N 399.560 4.256 0 40 GIAB CCCc1cc(=O)[nH]c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)n1 63415128 MTMKUCXNTFTMIB-UHFFFAOYSA-N 397.287 4.372 0 40 GIAB O=C(c1cccc2ncccc12)N1CCC[C@H]1c1ccc(Nc2cnccn2)cn1 72353077 QHBQAFAIEYQNKZ-NRFANRHFSA-N 396.454 4.141 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2cccs2)c(OC)c1OC 72402811 OVFKDARMWPTIPY-AWEZNQCLSA-N 399.472 4.142 0 40 GIAB CN(Cc1cccc(O)c1)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2 83864158 PXNRKQCWMYWMIA-UHFFFAOYSA-N 375.472 4.119 0 40 GIAB Cc1cccc2c1C(=O)N[C@@H](c1c(C)nn(Cc3ccc(F)cc3)c1Cl)N2 84229736 WKOFCUIDNUXFAO-IBGZPJMESA-N 384.842 4.195 0 40 GIAB Cc1ccc(C(=O)NCc2ccc(-c3ccccc3F)o2)c(Br)n1 89626731 GOWOHTWPZGLHRW-UHFFFAOYSA-N 389.224 4.482 0 40 GIAB COc1cc2cc(C(=O)Nc3ccc4c(c3)nc(C(C)C)n4C)[nH]c2cc1OC 96118580 ZJYPOWLWBXVRPN-UHFFFAOYSA-N 392.459 4.448 0 40 GIAB Clc1cccc(CN2CC[C@]3(COCc4cnc(-c5ccccc5)nc43)C2)c1 96244344 CCFWFNUMAXDMNM-HSZRJFAPSA-N 391.902 4.471 0 40 GIAB Cc1ccc(C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C)cc1 100147895 ZZGPXIHGYQSFIV-SUMWQHHRSA-N 377.362 4.262 0 40 GIAB CCN1C(=O)[C@@H](Cc2ccc(OC)cc2OC)c2cc(Br)ccc21 101014501 RCKXRDPWQCKFGT-INIZCTEOSA-N 390.277 4.159 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)c1 113967246 COGXKQIIBBRURI-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB O=C(NCc1ccc(F)cc1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1 206636022 DSOKKTVCROGYDQ-CQSZACIVSA-N 386.452 4.026 0 40 GIAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1C 219312056 PXSDPJNCMHLQPU-HNNXBMFYSA-N 399.878 4.433 0 40 GIAB C[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222700868 OKWICJRBOVDNHA-HOTGVXAUSA-N 377.440 4.256 0 40 GIAB CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(C)C)c2)cc1 223741273 AJVYNAIKOMEPAH-UHFFFAOYSA-N 377.506 4.038 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)cc1 223779160 PKDZZOCILVWOSB-VQTJNVASSA-N 378.501 4.089 0 40 GIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccc3ccccc3c2)cc1 223986462 DLYYKSQXTBAPJC-UHFFFAOYSA-N 383.513 4.495 0 40 GIAB C[C@@H]1CCC(=O)[C@H]([C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)C1 224108189 LTGGJOMSBHUQTI-SRVWHDFXSA-N 383.875 4.080 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224259903 ITXPVGDMIQLGDQ-JOCHJYFZSA-N 380.532 4.098 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224309640 DWTKGTLGJJNDQQ-UHFFFAOYSA-N 388.533 4.049 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 224644097 OGPLVBVTAKHRPH-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc2c1 225096261 DXAVBGAQJSQSJW-UHFFFAOYSA-N 375.877 4.023 0 40 GIAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225698898 ZQQKSBLKFARXBS-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB CC[C@H](NC(=S)Nc1ccccc1Cl)c1ccc(S(C)(=O)=O)cc1 225722387 XODMDWTUNBSZGP-HNNXBMFYSA-N 382.938 4.181 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 225836288 BPEHYVMOHNCTPF-UHFFFAOYSA-N 393.443 4.203 0 40 GIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1cccc(OC)c1)C[C@H]2C(F)(F)F 245232663 ZTKLSLAGFJQKJY-XZJROXQQSA-N 396.413 4.080 0 40 GIAB Cc1cc(C)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257215725 CRIUVFGOBZTOIU-IBGZPJMESA-N 398.894 4.096 0 40 GIAB O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(F)c2)nc1CCc1ccccc1 257247554 IZLRTMYCDDLCDE-OAQYLSRUSA-N 391.446 4.441 0 40 GIAB O=C(O)c1cccc(CN2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)c1 257305662 SQYCQXIILRXLOE-HXUWFJFHSA-N 380.419 4.440 0 40 GIAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCCCc2ccccc2)n1 260715119 LWNNBGOXODMHCY-QGZVFWFLSA-N 383.565 4.083 0 40 GIAB Fc1ccccc1-c1ccc2nnc(C3CCN(Cc4cccs4)CC3)n2n1 306133822 MXEHIJWKIGLBNW-UHFFFAOYSA-N 393.491 4.372 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@H]2C1 408686067 RXLMAFPMKDSTJZ-PMACEKPBSA-N 388.467 4.401 0 40 GIAB COc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)cc1 409088273 KRDYZVLHEBXHJL-ZUEVXXBESA-N 398.425 4.220 0 40 GIAB Cc1cccc(OCc2nn(CC(=O)Nc3cccc(C)c3C)c(=S)o2)c1 409168754 NIZWVKIVKMBKPN-UHFFFAOYSA-N 383.473 4.349 0 40 GIAB COc1cccc(OC)c1/C=C/C(=O)Nc1ccc(Br)cc1F 409227841 RTYSERQTJVJJGF-VQHVLOKHSA-N 380.213 4.257 0 40 GIAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)c1 409368385 SRVMVLSDQCNDCD-SQOUVECCSA-N 399.446 4.007 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccco1)n1cccn1 575614647 ZRXXBMNDOIHTMP-INIZCTEOSA-N 396.834 4.112 0 40 GIAB O=C1C[C@H]2[C@H](CCN2CC2CCCCC2)N1Cc1ccc(OC(F)F)cc1 585109080 SLHMJLOQTMMPML-OALUTQOASA-N 378.463 4.044 0 40 GIAB CCn1ncc(CN2CCC[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)c1C 585262719 XSFJNBQLONPBKG-QGZVFWFLSA-N 396.564 4.495 0 40 GIAB C[C@@H]1CC[C@H](C(=O)O)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 616579687 VFQIPWNLOUNKEF-LRAJWGHMSA-N 379.456 4.415 0 40 GIAB O=C(c1oc2ccccc2c1CSc1cccs1)N1CC[C@](F)(CO)C1 670166546 MPTVGOBAHYSMJI-LJQANCHMSA-N 391.489 4.333 0 40 GIAB Cc1nn(C)cc1[C@@H]1CCCN1C(=O)c1[nH]c2ccc(Cl)cc2c1Cl 675257283 PUJSWZZSKIVNKA-HNNXBMFYSA-N 377.275 4.494 0 40 GIAB CC(C)(C)Cc1noc(-c2ccccc2OCC(=O)Nc2ccccc2F)n1 685311611 JZMDLGLFNBJYOC-UHFFFAOYSA-N 383.423 4.482 0 40 GIAB O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccc(O)cc1F 1634810038 CCMBANZFFZGMMY-LBPRGKRZSA-N 383.250 4.237 0 40 GIAB COc1ccccc1NC(=O)N1CC(n2c(C(C)(C)C)nc3ccccc32)C1 1889277228 IKDFKIZISOFPJC-UHFFFAOYSA-N 378.476 4.431 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)s1)C1c2ccccc2Oc2ccccc21 789931 LQTDNABTUIFZIK-UHFFFAOYSA-N 377.347 4.433 0 40 GIAB CCCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 1362600 NUGNVJBCEDDABL-INIZCTEOSA-N 395.532 4.486 0 40 GIAB O=C(CSc1nn2cnnc2s1)N1c2ccccc2Sc2ccccc21 2327762 BBGGDQOOFVHJCF-UHFFFAOYSA-N 397.510 4.107 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2)s1 2644315 OKYDWTIPKPANFS-GFCCVEGCSA-N 386.502 4.410 0 40 GIAB O=C(COc1ccc2c(c1)OCO2)Nc1ccc(OCc2ccccc2)cc1 3412836 MOFXYMBELOAMEI-UHFFFAOYSA-N 377.396 4.012 0 40 GIAB Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CCC(C)C 3423626 WOIGNPCPPSHDEQ-UHFFFAOYSA-N 385.899 4.341 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2F)c1 3503957 AZBNDWNMBKTFSW-UHFFFAOYSA-N 394.402 4.104 0 40 GIAB O=C(COC(=O)c1ccc(Cl)cc1Cl)N[C@H]1CCCc2ccccc21 3519067 QKNSDIQHCHQWLC-KRWDZBQOSA-N 378.255 4.344 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccc(OC)cc1 4816693 SKTXAJRVPBMXDP-MOPGFXCFSA-N 396.878 4.418 0 40 GIAB O=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1 4909679 JBNJQXNEIFYMJD-UHFFFAOYSA-N 399.878 4.264 0 40 GIAB CC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1Cl 5127139 YDHJTNAJVUHTGF-UHFFFAOYSA-N 388.670 4.106 0 40 GIAB Cc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n2)cc1 5211054 IOQASIVGODJVTR-HNAYVOBHSA-N 392.528 4.455 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)c(OC)c1 5256427 DPCIIDNMHRKQDC-JOCHJYFZSA-N 391.471 4.451 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC)c(OCC)c1 6207920 BSSATDMTIGKQBI-GOSISDBHSA-N 388.489 4.252 0 40 GIAB CSCC[C@@H](NC(=O)COc1ccc(C)c(C)c1)c1nc2ccccc2[nH]1 6506588 JVAOHCFRFMAGNC-LJQANCHMSA-N 383.517 4.169 0 40 GIAB CCOC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1sccc1C 6541840 UPJYQHSVTAREIZ-AWEZNQCLSA-N 386.502 4.229 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O 6657343 UXXHINMNIQBWKZ-MHWRWJLKSA-N 388.401 4.310 0 40 GIAB CC(=O)Nc1cccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c1 6847482 UFRNHTNBZZNGRE-UHFFFAOYSA-N 376.412 4.455 0 40 GIAB CC(=O)c1cc2c(cc1NC(=O)CCSc1ccc(Cl)cc1)OCO2 6886702 IFMGDTISUKSSCE-UHFFFAOYSA-N 377.849 4.392 0 40 GIAB COCc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 7780236 ZHWILNDBGHULHZ-UHFFFAOYSA-N 388.467 4.058 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)c(C)c1 7813681 PRIFDSPELHVKCS-UHFFFAOYSA-N 399.516 4.261 0 40 GIAB COCc1c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)oc2ccccc12 7985316 SQBJBNDUUGQNMX-SFHVURJKSA-N 393.439 4.328 0 40 GIAB COc1cc(OC)cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1 8486870 MJGAPTCBZNFFEP-OAHLLOKOSA-N 398.484 4.139 0 40 GIAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)NCc1ccc(Cl)cc1Cl 8988672 KDNBAECBSKYSGK-QGZVFWFLSA-N 385.335 4.331 0 40 GIAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCc2ccccc21 10367677 IKDOCIVKKJZBTH-UHFFFAOYSA-N 390.443 4.338 0 40 GIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 10969556 NHYWEMBKAOUHCR-CHWSQXEVSA-N 397.949 4.102 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)c2ccc(-c3ccccc3Cl)o2)n1 11170235 VABGRAPQOJTVQA-UHFFFAOYSA-N 390.848 4.414 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3Cc3ccccn3)cc2n1 12223008 NXGHSCPKGKENRO-MRXNPFEDSA-N 375.398 4.179 0 40 GIAB Nc1nc2c(s1)[C@H](c1ccc(OCc3ccccc3Cl)cc1)CC(=O)N2 12375541 IDRBSXWPGWGUMY-AWEZNQCLSA-N 385.876 4.432 0 40 GIAB CCc1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br 12521249 DYJZNICOGJXUMG-UHFFFAOYSA-N 376.222 4.091 0 40 GIAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 12653959 JRPDLOOTFNJDIY-UHFFFAOYSA-N 393.468 4.019 0 40 GIAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N(C)C[C@H]1COc2ccccc2O1 12796783 ZEHZBDMHTAKMDB-INIZCTEOSA-N 398.846 4.215 0 40 GIAB O=C(/C=C/c1ccc(-c2ccccc2F)s1)NCCNC(=O)c1ccccc1 12890366 PCPXDVXZGZEDEE-ACCUITESSA-N 394.471 4.114 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(C)n3)cc2)cc1 12907829 CHBSRKFOMPOCED-UHFFFAOYSA-N 375.428 4.293 0 40 GIAB COc1ccccc1-c1nn(CN(Cc2ccccc2F)C2CC2)c(=S)n1C 12924507 IROYJXPTNHWBPQ-UHFFFAOYSA-N 398.507 4.388 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2ccccc2N2CCCC2=O)cc1OC 12989316 LROJNQLAKZWNEL-UHFFFAOYSA-N 388.851 4.126 0 40 GIAB c1ccc(-n2cnc(Sc3nc(-c4cccnc4)nc4ccccc34)n2)cc1 14318541 OQTZZQAQGBCYIM-UHFFFAOYSA-N 382.452 4.424 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1 14383581 WGQQSKGYWCRGDY-UHFFFAOYSA-N 397.475 4.235 0 40 GIAB Cc1ccc(C(=O)NCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)s1 15514427 QYPLKVMZOPPDMF-UHFFFAOYSA-N 388.876 4.016 0 40 GIAB COc1ccc(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)cc1 16954234 UJZKGKHETLNLSO-UHFFFAOYSA-N 386.459 4.168 0 40 GIAB COc1cc(CNc2ncc(-c3ccncc3)c([C@H]3CCCO3)n2)cc(OC)c1 19595157 ZZNIYYWOUYGCRZ-HXUWFJFHSA-N 392.459 4.019 0 40 GIAB Cc1nc([C@H]2CCCN2CCc2ccccc2)ncc1C(=O)Nc1ccccc1 19755355 WDZKQUMWPPXCPT-JOCHJYFZSA-N 386.499 4.417 0 40 GIAB CCC(=O)NC(Nc1ncc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F 19944291 XFTVPIYCWUOTOE-UHFFFAOYSA-N 384.107 4.147 0 40 GIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)o3)n2)C1 22293943 PTRKPFOZBJQFFK-GHMZBOCLSA-N 398.326 4.229 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)OC(=O)Cc1coc2cc3c(cc12)CCC3 23639394 LIWUOCZYELZTII-HNNXBMFYSA-N 377.440 4.343 0 40 GIAB O=C(Nc1ccccc1O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 25050730 ZWMYXOIKGNBVJO-UHFFFAOYSA-N 395.434 4.037 0 40 GIAB Cc1cc(CN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)no1 25139376 MITOKHOZYMMECK-UHFFFAOYSA-N 389.864 4.222 0 40 GIAB O=C(Nc1ccc(-c2nnc(S)o2)cc1)c1ccc(Br)cc1 26803484 YCQYRGZUEIFLSE-UHFFFAOYSA-N 376.235 4.040 0 40 GIAB Cn1cnnc1-c1cccc(NC(=O)COc2ccc(Cl)c3ccccc23)c1 31124819 NJTJPNPLVZMKPU-UHFFFAOYSA-N 392.846 4.306 0 40 GIAB NC(=O)COc1ccc(NC(=O)c2cc3sc4ccccc4c3s2)cc1 31185488 AXVRBNTYQLLHFA-UHFFFAOYSA-N 382.466 4.232 0 40 GIAB COc1cccc(-c2cc3n(n2)[C@H](C(=O)Nc2ccc(Cl)cc2)CC(O)=N3)c1 32102929 LOIFUDZXEZUQRX-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB O=C(CN(Cc1ccc(C(F)(F)F)cc1)C1CC1)N1CCc2ccccc2C1 36392148 BXJLFFAOBQEGTI-UHFFFAOYSA-N 388.433 4.255 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1Cl 38752113 MEWJXANBRALDLL-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCCC2)cc1 38834614 BJQDLLZWCMNYAJ-UHFFFAOYSA-N 380.488 4.492 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1C 40069179 AIONDTJNSIFOAA-KRWDZBQOSA-N 383.492 4.039 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1 40106024 AJNDKDFZJLLXOV-CYBMUJFWSA-N 399.434 4.210 0 40 GIAB COC(=O)[C@H](c1ccccc1Cl)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154714 SNJNSNGRZSKAQT-ROUUACIJSA-N 380.271 4.281 0 40 GIAB COc1ccc(Br)cc1[C@@H]1CC(O)=Nc2c1ncn2-c1cccnc1 40287030 LJDDJRVTANPZKR-AWEZNQCLSA-N 399.248 4.162 0 40 GIAB Cc1nn2c(nnc3c(=O)n(CCC(C)C)ccc32)c1-c1ccc(Cl)cc1 40395962 PKCPHAKGDWSYRI-UHFFFAOYSA-N 381.867 4.114 0 40 GIAB C[C@H](NC(=O)CCCNC(=O)c1ccsc1)c1ccc(Cl)cc1Cl 45396126 UAGJCHICVVVYAV-NSHDSACASA-N 385.316 4.442 0 40 GIAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCC[C@H]1CCc1ccccc1 47507731 YYXUYCGBWYHALW-NRFANRHFSA-N 393.531 4.461 0 40 GIAB Cc1cc(NC(=O)c2ccc(F)cc2Br)n(-c2ccccc2F)n1 48374297 FUTGOWIIVOPBCN-UHFFFAOYSA-N 392.203 4.474 0 40 GIAB O=C(c1cc(-c2ccco2)on1)N1CCC(Oc2nc3ccccc3s2)CC1 49430661 QUHNZDYSNNWSHG-UHFFFAOYSA-N 395.440 4.228 0 40 GIAB O=C(CSC1CCCC1)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 49510857 XSIYYFZPEOYAKO-UHFFFAOYSA-N 384.501 4.092 0 40 GIAB CC(=O)Nc1cc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)ccc1F 52953005 FHQOEWLNTWYQPB-UHFFFAOYSA-N 397.431 4.363 0 40 GIAB O=C(NCCOc1cccc2ccccc12)C1(c2ccccc2)CCOCC1 55775503 BGJVGIMUXYKNCS-UHFFFAOYSA-N 375.468 4.083 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)Nc2cc(C(N)=O)ccc2C)cc1 58450486 VRXOMOKZKSXFOQ-HXUWFJFHSA-N 381.476 4.252 0 40 GIAB Cn1ccnc1CN1CCC(c2cccc(Cc3ccccc3Cl)n2)CC1 72350018 VJZSEXZMHVBBAP-UHFFFAOYSA-N 380.923 4.439 0 40 GIAB CC(C)n1ncc2c1N=C(O)C[C@@]21C(=O)N(C)c2c(Cl)cc(Cl)cc21 72405208 XWSOIYKWVJLXFG-KRWDZBQOSA-N 379.247 4.025 0 40 GIAB CCOc1c(Cl)cc(C(=O)N2CCCC[C@H]2c2cccn2C)cc1OC 78971501 QEELQFZRDSYCCW-KRWDZBQOSA-N 376.884 4.453 0 40 GIAB CS(=O)(=O)CCCNc1ccccc1Oc1ncc(Cl)cc1Cl 79074881 DBJLQRVXVPXMBN-UHFFFAOYSA-N 375.277 4.027 0 40 GIAB CNS(=O)(=O)c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(C)[nH]3)o2)cc1 95468273 VTSUQDYOIUIUKF-UHFFFAOYSA-N 393.468 4.220 0 40 GIAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3c2cnn3-c2ccc(F)cc2)cc1 95477544 RQGRQYVGYMYABB-QGZVFWFLSA-N 383.404 4.134 0 40 GIAB Cc1[nH]c2nc(NCc3cccc4ccccc34)nn2c(=O)c1Cc1ccccc1 100641616 NYFFMWJJFMWYAU-UHFFFAOYSA-N 395.466 4.082 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1 101635419 FULXVPIUTXANTP-HXPMCKFVSA-N 399.318 4.160 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)sc2C)cc1C 102207905 FNQWMDABSHLIMV-DIECFANBSA-N 384.501 4.421 0 40 GIAB Nc1cc(-c2c(O)c3ccccc3n(-c3ccccc3)c2=O)nn1-c1ccccc1 103565469 ZKCQMCXPIDHNQL-UHFFFAOYSA-N 394.434 4.131 0 40 GIAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccccc2)CC1 151760981 WJXOQCRIGBZWAX-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1 219454070 QSWSIMNZCPGQGW-UHFFFAOYSA-N 388.423 4.006 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 222840621 WBCZZZNUXTYNGA-WOJBJXKFSA-N 380.492 4.392 0 40 GIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2 222935552 QNMYUHVLPBXBGW-CYBMUJFWSA-N 394.334 4.367 0 40 GIAB COc1cccc(OC)c1C(=O)N1c2ccc(Br)cc2C[C@@H]1C 222956160 QIQOVTXUAPRFIE-NSHDSACASA-N 376.250 4.058 0 40 GIAB CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)s1 223192172 RCXCDTQWRLIALI-UHFFFAOYSA-N 396.969 4.154 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224182223 OZRJNWDSFUUEMO-OAQYLSRUSA-N 398.572 4.172 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2ccc(F)cc2)c1 224229668 VTZCYDGHXRGSOR-QAIWHXNASA-N 392.430 4.375 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 225492629 UEUQYRZEFWWJAE-LFTLAFEGSA-N 388.467 4.188 0 40 GIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1nnc(SCC(C)C)s1 225828878 GUIMXMHQMBLCIA-CQSZACIVSA-N 381.523 4.091 0 40 GIAB Cc1ccc(CNC(=S)Nc2nc(C)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225946010 GSRDPFSTXDSWBU-IYBDPMFKSA-N 383.565 4.062 0 40 GIAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CC2)n1 226003840 LBOSOQJTVDLLKC-AWEZNQCLSA-N 383.521 4.097 0 40 GIAB COc1ccc(Cl)cc1NC(=O)NC[C@@](O)(c1ccco1)c1cccs1 238933216 VGHKKPPBITVPJV-GOSISDBHSA-N 392.864 4.061 0 40 GIAB Cc1cccc(CN2C[C@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@H]3C2)c1 306136218 PNATYWRVLOVYEE-UGKGYDQZSA-N 379.481 4.010 0 40 GIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(C)cc1O 408626093 ZSJKXJOHSQIVBH-UHFFFAOYSA-N 399.299 4.451 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408668704 DVLLDIZOMGJSFG-FQELHTAISA-N 388.467 4.203 0 40 GIAB Cn1nc(C2CC2)nc1CN1CCC(COc2cc(Cl)cc(Cl)c2)CC1 563619606 FERAJFANDQYXES-UHFFFAOYSA-N 395.334 4.290 0 40 GIAB O=C(Nc1ccc(-n2cnnc2)cc1)c1cc(-c2ccccc2C(F)(F)F)on1 1127924857 LDKQTBVLQRJELO-UHFFFAOYSA-N 399.332 4.193 0 40 GIAB Cc1ccc(-c2ccc(N3CCN(Cc4csc(C5CC5)n4)CC3)nn2)cc1 1775978491 SHNAWWQOHRNPPG-UHFFFAOYSA-N 391.544 4.108 0 40 GIAB CCCN(C(=O)Cc1cccc(OC)c1)c1nnc(-c2cccc(F)c2)s1 1345492 PBWCBRIGSVFEKH-UHFFFAOYSA-N 385.464 4.339 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(C)c(C)c(=O)oc3c2C)cc1 2137452 NADHRHMVBXDICQ-OAHLLOKOSA-N 381.428 4.133 0 40 GIAB biogenic Cc1nn(-c2ccccc2)c(NC(=O)c2ccccc2)c(-c2ccccc2)c1=O 2237832 GYBZOGHDFIIQAQ-UHFFFAOYSA-N 381.435 4.460 0 40 GIAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc3c(c2)OCO3)o1 2660722 UBIISYTVFSCMER-UHFFFAOYSA-N 398.440 4.359 0 40 GIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3F)n2)cc1 3455601 ACCWWZJNHNVXBQ-UHFFFAOYSA-N 392.843 4.004 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(Cl)cc1Cl 3603061 QFDSPQQUGCTCOL-KRWDZBQOSA-N 397.277 4.203 0 40 GIAB Cc1ccc(-n2nc3c(c2NC(=O)CC2CCCCC2)C[S@](=O)C3)c(C)c1 4105599 AKLYWFXQLKWKOC-HHHXNRCGSA-N 385.533 4.160 0 40 GIAB CC1(C)[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC[C@@]1(C)C(=O)O 4558245 MERRTABSCVMATK-LRDDRELGSA-N 375.799 4.320 0 40 GIAB O[C@@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1 4916288 DHPKYRLRVIBWPE-BLLLJJGKSA-N 382.411 4.212 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1 5156231 XQBUZYUTPWBQAX-NRFANRHFSA-N 398.418 4.255 0 40 GIAB O=C1C[C@@]2(CC(c3ccccc3Cl)=NO2)C(=O)N1c1ccc2ccccc2c1 5389096 ZPDLEXWJIRCGRR-QFIPXVFZSA-N 390.826 4.320 0 40 GIAB CCOc1ccc(-c2ccc(=O)n(Cc3ccc(Br)cc3)n2)cc1 5396352 GWQNTICGRRYATB-UHFFFAOYSA-N 385.261 4.120 0 40 GIAB CC12CC3(C)CC(OC(=O)C(F)(F)F)(C1)CC(OC(=O)C(F)(F)F)(C2)C3 5446597 SPFOCLNKPLGAEX-UHFFFAOYSA-N 388.304 4.069 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 5539178 NBSDWAZPFKEZDZ-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(Cl)cc1 5631610 QWACVRUGYWWEQZ-AWEZNQCLSA-N 382.641 4.048 0 40 GIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccc(OC(F)(F)F)cc1 6178784 LIAFXRQXRLLCSF-UHFFFAOYSA-N 394.378 4.101 0 40 GIAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(F)c1 6277058 HTJGVDZAAKBYMD-UHFFFAOYSA-N 390.443 4.496 0 40 GIAB COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)cc1 6372973 XFEMODWEARYLJZ-JCMHNJIXSA-N 384.435 4.331 0 40 GIAB aggregator CCC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 6456032 MNWRPTOGHDHNLI-UHFFFAOYSA-N 390.483 4.427 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H](C)C3)s2)c1C 6787866 YKUMSJGCOAQKED-GFCCVEGCSA-N 376.551 4.249 0 40 GIAB C[C@H](NC(=O)CSc1nncn1-c1ccccc1F)c1cc2ccccc2o1 7120758 IGBKCUFTTGQCCL-ZDUSSCGKSA-N 396.447 4.122 0 40 GIAB Cc1occc1-c1nnc(SCc2cc3c(cc2Br)OCO3)o1 7218852 RNGCGRTVLPXYDI-UHFFFAOYSA-N 395.234 4.422 0 40 GIAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1 7262662 YCAPTEYQVGRNMR-INIZCTEOSA-N 391.423 4.400 0 40 GIAB Cc1ccccc1N1C(=O)N(Cc2cccc(F)c2)c2ccccc2S1(=O)=O 7615868 IGOYNCCTJFLMTO-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)c1 7616024 GSHSPBMZFYHNSR-UHFFFAOYSA-N 383.451 4.319 0 40 GIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccsc1 7927028 MODUVVNNLLZGQY-UHFFFAOYSA-N 379.485 4.071 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)c1 8041494 JISPDOWEGQIIFC-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1F 8083622 QQMJBDWDTUJNCS-OAQYLSRUSA-N 376.431 4.114 0 40 GIAB Cc1ccccc1OCCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 8209711 CGGQFVBTXLJPDE-UHFFFAOYSA-N 390.487 4.388 0 40 GIAB Cc1ccc(C)c(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)c1 8476707 KTFTZXOLNKNGBC-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2ccc(Cl)cc2)C1=O 8490372 HPGUFHATODJMHC-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB C[C@@H](NC(=O)CSc1nc(-c2cccs2)n[nH]1)c1cc2ccccc2o1 8528189 NEUPPDLTPCWOMH-LLVKDONJSA-N 384.486 4.249 0 40 GIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)C4CCCCC4)s3)CC2=O)cc1C 9199689 LOYXOIQVEUZRLM-MRXNPFEDSA-N 398.532 4.194 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1 9450698 HJKQMIUYZGZTIZ-MRXNPFEDSA-N 380.469 4.435 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(N2CCCCC2)cc1 9616592 MHBASMBYMSAHHM-UHFFFAOYSA-N 384.501 4.179 0 40 GIAB CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 9836485 IPQTTWPEALNJRJ-UHFFFAOYSA-N 393.508 4.042 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10366610 SKHXXRCWNBKYNM-CQSZACIVSA-N 394.924 4.004 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1F 11093983 UQZXMLLEAVAFMV-QVKFZJNVSA-N 386.467 4.219 0 40 GIAB Cc1ccc2nc(-c3ccccc3)c(CN(C)C3CCN(C)CC3)c(O)c2c1 12082282 ZCIVGBZXRIACKS-UHFFFAOYSA-N 375.516 4.442 0 40 GIAB Clc1ccccc1-c1nnc2sc(-c3cnn(-c4ccccc4)c3)nn12 12322383 FYDGRAUKIAEQTR-UHFFFAOYSA-N 378.848 4.359 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1 12761033 DMTTVOHWNXBENG-VSRDTVRMSA-N 397.471 4.098 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)NCC(=O)Nc1cccc(Cl)c1C 12908372 UZHVGMUYQIWSTQ-UHFFFAOYSA-N 399.903 4.449 0 40 GIAB Cc1cc(C)cc(C(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1 13009530 ROBJYGFOADOGIG-UHFFFAOYSA-N 384.443 4.275 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)C1 13068494 CEMCQMGCFGWODY-TXEJJXNPSA-N 397.566 4.399 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(=O)n(Cc2ccc(F)cc2)c1 15882937 MHRZPHIYLSGWQX-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB COc1ccccc1C(=O)Nc1ccc(C(=O)Nc2cccs2)c(OC)c1 16228399 MYZMGMKKHOCONX-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB CCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19501059 HTSIBRRKAUVJFZ-RUZDIDTESA-N 392.543 4.440 0 40 GIAB CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19527665 WTZAEKWLQGQPCB-QHCPKHFHSA-N 399.538 4.272 0 40 GIAB C[C@@H](CC(=O)NCCc1ccc(C(F)(F)F)cc1)n1cnc2ccccc21 19659839 GMBTVSAKINSQSD-AWEZNQCLSA-N 375.394 4.365 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1 20029791 KVSCWZCKNUGLFN-AWEZNQCLSA-N 382.323 4.414 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1C 20611467 QNRNSPDPWOPJRC-UHFFFAOYSA-N 389.293 4.155 0 40 GIAB O=c1[nH]c(SC[C@@H]2CCCCO2)nc2scc(-c3ccc(F)cc3)c12 22132908 NWEBCOLVWRUSOX-ZDUSSCGKSA-N 376.478 4.452 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 22864161 NKULTDJEEGUCFR-ZRFOIIEFSA-N 391.559 4.470 0 40 GIAB COc1ccc(C(=O)Nc2cccc(CNCCc3cccc(F)c3)c2)cc1 24084742 XMWRDHMUUZSKFV-UHFFFAOYSA-N 378.447 4.419 0 40 GIAB CSCc1nc2ccccc2n1CC(=O)N1CCC(Cc2ccccc2)CC1 25705680 UEPJRGUHHKCTKD-UHFFFAOYSA-N 393.556 4.381 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cs1)c1c[nH]c(C(=O)N2CCCC2)c1 26466523 RHNPLJJFTJAIIP-UHFFFAOYSA-N 397.525 4.349 0 40 GIAB C[C@H](Sc1cc(-c2ccccc2)c2cc3c(cc2n1)OCCO3)C(=O)N(C)C 27114635 GHVRZRZZWPRKGL-AWEZNQCLSA-N 394.496 4.242 0 40 GIAB CCCCN1C(=O)COc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 32593499 WOANKHQLEVQMTP-UHFFFAOYSA-N 382.460 4.252 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3csc4ccccc34)CC2)c1C 32757046 QZCLFIPWHYVZRI-UHFFFAOYSA-N 395.528 4.007 0 40 GIAB O=C(CN1CC=C(c2c[nH]c3ccccc23)CC1)Nc1ccccc1OC(F)F 32769972 COOGVEKFNHUWCH-UHFFFAOYSA-N 397.425 4.497 0 40 GIAB COC(=O)[C@@H]1CCCCN1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 32900938 KUSDKRSTWBYGGK-HNNXBMFYSA-N 384.423 4.356 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccccc2Br)c(OC)c1OC 33632972 DRQUYKFEFZPEAZ-PKNBQFBNSA-N 392.249 4.127 0 40 GIAB CNc1ccc(-c2noc([C@@H]3CCCN3Cc3cc4ccccc4o3)n2)cn1 35426199 DQHRWNNSOHSSSQ-KRWDZBQOSA-N 375.432 4.257 0 40 GIAB biogenic,in-vitro COc1ccccc1Nc1c(-c2ccc(OC)c(OC)c2)nc2cnccn12 35616083 DLBVCKUMYFYEFP-UHFFFAOYSA-N 376.416 4.166 0 40 GIAB O=C(CSc1nc(-c2ccncc2)no1)Nc1cccc(Cl)c1Cl 35682800 QVVTZKMFXNTXRA-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB O[C@@H](COc1ccc(F)cc1)CN1CCc2sccc2[C@H]1c1ccccc1 36477450 UXDGSJYPNOOYCA-XMSQKQJNSA-N 383.488 4.275 0 40 GIAB Cc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 36620724 JTYNDQOIUYFMFY-QGZVFWFLSA-N 380.307 4.283 0 40 GIAB COc1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1O 36740546 DNITVCSXIAOOID-UHFFFAOYSA-N 383.536 4.107 0 40 GIAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1cccs1 40040787 ZXKSISQLLFKCQD-OAHLLOKOSA-N 397.525 4.469 0 40 GIAB COc1cc([C@H](C)NC(=O)c2cc3ccc(F)cc3nc2C)cc(OC)c1OC 40111767 SNBLCAFXPNPWSS-LBPRGKRZSA-N 398.434 4.199 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(NS(=O)(=O)c2cccs2)c1 40144071 GSMOGVIGYIVDKC-UHFFFAOYSA-N 398.509 4.290 0 40 GIAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(F)cc1Br 40152447 GQLGVCYRCGCELC-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB Cc1ccc(Cn2ccc3c(cnc4c(-c5ccccc5)c(C)nn43)c2=O)cc1 40387988 GMSDUNCRPYAJEJ-UHFFFAOYSA-N 380.451 4.376 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCSCc2ccccn2)c(OC)c1 48316595 IJIOKQADAZWOBM-LJQANCHMSA-N 386.517 4.086 0 40 GIAB CCOc1ccc(/C=C/C(=O)N[C@@H](C)c2cnn(-c3ccccc3)c2C)cc1 58158275 IDQMPKVJMCIFFD-VMEIHUARSA-N 375.472 4.470 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)N(C[C@H]3CCOC3)C3CC3)ccc2s1 58440861 ACZWLOGNSHHGDB-CYBMUJFWSA-N 388.489 4.111 0 40 GIAB CCn1c(SCc2cccc3c2OCCO3)nnc1-c1ccccc1OC 64338735 YGGQVHXAAQSXOK-UHFFFAOYSA-N 383.473 4.037 0 40 GIAB Cc1c(C(=O)N2CCC[C@@H]2CN2C[C@H](C)O[C@H](C)C2)oc2ccc(Cl)cc12 70006922 GVAKWTORFOZYAV-JKIFEVAISA-N 390.911 4.108 0 40 GIAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2ccncc2)no1 71844298 YTKZNTOSCRMURJ-WOJBJXKFSA-N 390.487 4.249 0 40 GIAB CCCC(=O)Nc1cccc(NCc2noc(-c3ccc(OC)cc3)n2)c1C 72312472 XTVRSBCVKZNHOV-UHFFFAOYSA-N 380.448 4.404 0 40 GIAB CN1CCC(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(Cl)c4)n3)C2)CC1 72350387 UVAKMNSLYPTSHK-LJQANCHMSA-N 397.950 4.450 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)c(C)n1 72376058 GUJCIZMTVVSPOG-LJQANCHMSA-N 390.535 4.433 0 40 GIAB O=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1ccsc1 77101451 NKFATHXWQUIWEQ-UHFFFAOYSA-N 384.404 4.422 0 40 GIAB O=C(/C=C/c1cnn(-c2ccccc2)c1)N[C@@H]1CCCOc2ccc(F)cc21 84572984 UONQSBDQBZALAE-OJLWIZQOSA-N 377.419 4.055 0 40 GIAB CCc1ccc([C@]2(CC)NC(=O)N(Cc3nc(-c4ccco4)oc3C)C2=O)cc1 89284802 YZQKNTSRZRDJEY-QFIPXVFZSA-N 393.443 4.163 0 40 GIAB CCc1ccc(S(=O)(=O)NCc2sc(-c3ccccc3)nc2C)s1 90592603 PRGVLEHIWSXFEI-UHFFFAOYSA-N 378.544 4.221 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCCNc2ncccn2)c2ccccc12 95477109 FTWBSXKDYOOGSI-HXUWFJFHSA-N 390.487 4.194 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](CC(C)C)[C@@H]2C1=O 101033540 JUUJKPHJIMKYQY-AABGKKOBSA-N 398.890 4.373 0 40 GIAB O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)NC(=S)N1c1ccccc1F 102401385 JKIPNXFNTLYGFR-LFIBNONCSA-N 382.391 4.487 0 40 GIAB O=C1O[C@@H](Nc2nc(-c3ccc(Br)cc3)cs2)c2ccc#cc21 102813365 QAMFDQBJNUTOTQ-OAHLLOKOSA-N 385.242 4.454 0 40 GIAB COc1ccc(Sc2ccc(NC(=O)NCCCn3cccn3)cc2)cc1 102955875 HYPUXZKDJXGDSE-UHFFFAOYSA-N 382.489 4.255 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1 151456090 PBPHDXUUZXWKAR-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB O=C(c1cncc(Br)c1)N1CCCC[C@H](c2ccc(F)cc2)C1 211078138 FALRGJVZLKWONJ-AWEZNQCLSA-N 377.257 4.393 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2ccccc2F)ccc1Cl 219578884 OTRQKLGSYMBPKY-INIZCTEOSA-N 379.815 4.452 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1nc(-c2cccc(C)c2)no1 219614672 AVTPPQRFRCLCPG-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222715827 HDWMDDFHNQBEDN-LJQANCHMSA-N 380.532 4.260 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223094403 BSCOUAGBTROSFN-QFIPXVFZSA-N 396.531 4.051 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1Cc1ccccn1 223522005 PFGQQNYHHPUMCR-IAGOWNOFSA-N 386.933 4.364 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224154826 XVPWMZGJXMTKGU-QFIPXVFZSA-N 396.506 4.234 0 40 GIAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1COc1ccccc1Cl 224484117 XWNZZJRVPRSOLZ-CQSZACIVSA-N 377.868 4.082 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224840570 ASTOWMWINZZLGI-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225557733 POHRSAGCSAXQOK-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB Cc1ccccc1CSCCNC(=O)Cc1cccc(Br)c1 225614431 HKYDKXVPCQBNAQ-UHFFFAOYSA-N 378.335 4.350 0 40 GIAB CO[C@@]1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC[C@@H](C)C1 225635759 DFDOHNHZJXGLHW-XXBNENTESA-N 388.552 4.475 0 40 GIAB CC(C)c1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)C3CC3)CC2)n1 257205751 BALMJSYOGFDSBR-QAQDUYKDSA-N 378.520 4.462 0 40 GIAB O=C(CN1CCCC1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257245822 IRFIMEVQURLOLG-IBGZPJMESA-N 387.911 4.068 0 40 GIAB CN(Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257339522 ZCBONJBCPSJNFC-KCZVDYSFSA-N 389.923 4.015 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408706681 CDDMEEAFWZDYMO-JOCHJYFZSA-N 398.506 4.296 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)c2cnn(C3CCCCC3)c2C)cc1F 510151956 SHPUKFSYDVUERC-UHFFFAOYSA-N 395.482 4.260 0 40 GIAB O=C1C[C@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730163 XVMWSEZHCZUVDK-OAHLLOKOSA-N 385.375 4.002 0 40 GIAB biogenic Cc1c(Cl)cncc1NC(=O)N1CCOC[C@H]1c1nc2ccccc2s1 556653414 JRDFECLITJTBBT-HNNXBMFYSA-N 388.880 4.259 0 40 GIAB Cc1ccc(C(=O)N[C@@H]2CCN(C(C)(C)C)C2=O)c(Sc2ccccc2)c1 579837297 XXXKHFVXPLAFSB-GOSISDBHSA-N 382.529 4.275 0 40 GIAB COCc1ncc(C(=O)N2Cc3cc(OC)ccc3C[C@@H]2c2ccccc2)s1 585081840 KMLYICYLWYTRBQ-LJQANCHMSA-N 394.496 4.238 0 40 GIAB CCOc1ccc2nc(-c3ccc(NC(=O)N4CCN(C)CC4)cc3)sc2c1 642423357 JDXGWDRSJVKCEE-UHFFFAOYSA-N 396.516 4.141 0 40 GIAB Cc1ccc2c(c1)[C@H](NC(=O)N1CCC[C@H]1c1n[nH]c(-c3ccccc3)n1)CC2 679603126 FOTPETFCGHUQCD-UXHICEINSA-N 387.487 4.314 0 40 GIAB CCN1CCN(c2ccc(NC(=O)c3cc4cc(Cl)ccc4n3C)cc2)CC1 2037850052 LTVNTWUPGRJVHP-UHFFFAOYSA-N 396.922 4.226 0 40 GIAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 715341 KSHDJNVLOIAQKZ-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)[C@@H]1COc2ccccc2O1 818340 MVDRWUUMQXKJPL-KRWDZBQOSA-N 386.860 4.166 0 40 GIAB CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 1307591 BOUXDDGWVIKKMT-UHFFFAOYSA-N 396.541 4.394 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)c1 1518175 VQLIWPLNEJUYPM-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)cc1 2251894 SACGWKLXSWYWKH-UHFFFAOYSA-N 380.407 4.424 0 40 GIAB COc1ccc2[nH]c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc3c2c1 2319877 DASQNAASVGMSBK-UHFFFAOYSA-N 393.878 4.100 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)o1 3318702 LJOJCZUDKGPXDD-UHFFFAOYSA-N 375.730 4.364 0 40 GIAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc2c(c1)OCCO2 4292112 BCKRXPSCMXNSFP-UHFFFAOYSA-N 386.860 4.411 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(C)C 5326771 IFTUGMHNPCAFHJ-UHFFFAOYSA-N 388.489 4.242 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@H]1COc2ccccc2O1 6549957 VBIKSJZOELQWNJ-GOSISDBHSA-N 392.377 4.084 0 40 GIAB CCN(C(=O)COC(=O)c1c(C)nc2ccccc2c1C)c1ccc(F)cc1 7181363 VYSGVJJIUQPKDB-UHFFFAOYSA-N 380.419 4.201 0 40 GIAB COc1ccc([C@H]2CCCN2Cn2ncn(-c3ccccc3)c2=S)c(OC)c1 7316731 FBHVJBAWDQAMNW-LJQANCHMSA-N 396.516 4.215 0 40 GIAB O=C1CC[C@]2(C(=O)OCc3ncc(-c4ccccc4)o3)Sc3ccccc3N12 7777947 KQIPCYUEAOHRFT-OAQYLSRUSA-N 392.436 4.014 0 40 GIAB COc1cccc(-c2nnc(SC(=O)c3ccc(Br)cc3)o2)c1 7939594 USENSFNYLJBRIJ-UHFFFAOYSA-N 391.246 4.440 0 40 GIAB Cc1cc(=O)c(C(=O)N[C@H]2CCCc3ccccc32)nn1-c1ccc(Cl)cc1 8061056 GNCJVLBVBCRPGX-IBGZPJMESA-N 393.874 4.002 0 40 GIAB CS(=O)(=O)N1CCCc2cc(-c3csc(Nc4ccccc4)n3)ccc21 8208266 UDNRMUIEFFQWBU-UHFFFAOYSA-N 385.514 4.266 0 40 GIAB O=C(COc1ccccc1F)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 8915773 BDAJWABXHLSMQC-KRWDZBQOSA-N 377.843 4.066 0 40 GIAB O=C(Nc1ccccc1Br)C1CCN(Cc2ccc(F)cc2)CC1 9063572 FLGYYIRWRVACEG-UHFFFAOYSA-N 391.284 4.439 0 40 GIAB CCCCN1C(=O)CCc2cc(NC(=O)c3c(OC)cccc3OC)ccc21 9136770 XDKKTNSYMQMFKK-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB Cc1cccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3ccccc32)c1 10156740 IQZUPZYCCUMJOX-UHFFFAOYSA-N 376.843 4.163 0 40 GIAB COc1ccc(C2(O)CCN(C[C@H](O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12292280 XHDIMGDNDJKRIS-QFIPXVFZSA-N 383.532 4.010 0 40 GIAB COc1ccc(N[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c(OC)c1 12513583 JUFOMAUPSGXEAA-ZDUSSCGKSA-N 383.473 4.266 0 40 GIAB CCOC(=O)c1sc2nc(CN(C)Cc3ccc(C)cc3C)nc(N)c2c1C 12546036 YSQAJYGIFAHDEW-UHFFFAOYSA-N 398.532 4.007 0 40 GIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@H]1CCCN1C(=O)c1cccs1 12806486 GYUBWDZASFMFOG-UKRRQHHQSA-N 399.541 4.182 0 40 GIAB O=C(CSc1ccc(Br)cc1)NCC1(c2ccccc2)CC1 12900015 MTFNHBJGLCAQBR-UHFFFAOYSA-N 376.319 4.389 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSCc1nc(-c2cccc(Cl)c2)no1 12986442 JARLDNHDXDHWSI-IUODEOHRSA-N 379.913 4.318 0 40 GIAB CCOc1ccc(CNC(=O)CSCc2ccc(Br)cc2)cc1 13670709 MUHIJTPVEFFJKV-UHFFFAOYSA-N 394.334 4.397 0 40 GIAB COc1cc2s/c(=N\C(=O)c3ccc(OC(C)C)cc3)[nH]c2c2cccnc12 13691485 CSVJROVTLNPCHP-UHFFFAOYSA-N 393.468 4.315 0 40 GIAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccccc1 13924966 HZFSXDVVCUWZRD-RGEXLXHISA-N 399.402 4.259 0 40 GIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)NC4CCCCCCC4)CC3=O)c2c1 13944669 RUCVHNQIGLLDFH-LJQANCHMSA-N 395.547 4.096 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(I)cc1 13994574 NWYXXTYPBWZYSN-HNNXBMFYSA-N 395.240 4.396 0 40 GIAB CC[C@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1cccc2ccccc12 14112825 FZOGIMKHLFSPNF-KRWDZBQOSA-N 399.494 4.446 0 40 GIAB O=C(Cc1noc2ccccc12)Nc1cc(C(F)(F)F)ccc1-n1cccn1 15640848 BVGHNQAMJQJPGK-UHFFFAOYSA-N 386.333 4.214 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc1 15882993 OIJGLVQQNYQYIC-UHFFFAOYSA-N 382.847 4.201 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 16691505 DMRNRCCSZLFGQA-UHFFFAOYSA-N 395.890 4.249 0 40 GIAB Cc1sc2[nH]c(=S)n(NC(=O)c3csc4c3CCCC4)c(=O)c2c1C 17080015 OTJNRUIZLDNBBB-UHFFFAOYSA-N 391.543 4.062 0 40 GIAB Cc1ccc(O)c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18062813 OCYKUXZUDIFBMC-MYNGYRLFSA-N 381.431 4.097 0 40 GIAB O=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2C=C[C@H]1C2 19370982 RWBIISKQZWQBNJ-KIZRIRGWSA-N 389.495 4.460 0 40 GIAB CCc1nc2nc(-c3ccc(NC(=O)c4cccs4)cc3)cn2nc1CC 19657415 PVBHYDURGZNAEC-UHFFFAOYSA-N 377.473 4.230 0 40 GIAB Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CCc1ccc(F)cc1)CO2 19890905 MLPKOBMSPOOGNM-UHFFFAOYSA-N 379.431 4.124 0 40 GIAB CN(C)CCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 21171665 DOFQNCZPAUKJTP-MRXNPFEDSA-N 396.922 4.162 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)N2c3ccccc3C[C@@H]2C)cc1 21247999 GIURGBJVOLKHJU-HNNXBMFYSA-N 376.456 4.391 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1oc2c(F)cccc2c1C)N1CCCC1 22680063 SMMPOGGECPVJRY-IBGZPJMESA-N 396.462 4.456 0 40 GIAB Cc1ccc([C@@](O)(CCNC(=O)N[C@H](c2ccccc2)C2CC2)C(F)(F)F)o1 23143521 AVKQCEXAMMNHGC-MJGOQNOKSA-N 396.409 4.179 0 40 GIAB Cc1cccc(C)c1OCC(=O)NC[C@@H](c1cccs1)N1CCCCCC1 27741490 GNIWJQGJYXHRQD-IBGZPJMESA-N 386.561 4.477 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)[C@H](C)Oc3ccc(F)cc3)cs2)cc1 27990214 RAVBQDSAJIEZBN-HNNXBMFYSA-N 384.476 4.384 0 40 GIAB O=C(Nc1ccc(I)cn1)C1(c2ccccc2)CCCC1 30822833 NWGIRNVUAIMELU-UHFFFAOYSA-N 392.240 4.137 0 40 GIAB CC(C)OCc1ccccc1CNC(=O)CCC(=O)c1ccc2c(c1)CCC2 31341780 WQQQJILNVKUDPK-UHFFFAOYSA-N 379.500 4.380 0 40 GIAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3cnccc3o2)c1 32095107 MGTWFNMHWNUKDU-UHFFFAOYSA-N 379.803 4.430 0 40 GIAB Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3-c1ccc(C)c(C)c1)C(=O)N2C 32102584 KGOQMPDEKDHPDB-HSZRJFAPSA-N 386.455 4.052 0 40 GIAB c1ccc(-c2nc(NCc3ccc(N4CCOCC4)nc3)c3ccccc3n2)cc1 32871570 SUJBCDOUIAWNKE-UHFFFAOYSA-N 397.482 4.141 0 40 GIAB CNC(=O)c1ccc(NC(=O)CSCc2csc(-c3ccccc3)n2)cc1 36392504 MARKJCIRHFGGRV-UHFFFAOYSA-N 397.525 4.042 0 40 GIAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3snnc3C)nc2c1 36676446 NAMNZMNSXQLHRV-UHFFFAOYSA-N 395.513 4.315 0 40 GIAB O=C(NC(c1ccccc1)c1ccccc1)c1cccc(CN2CCOCC2)c1 38753569 RDOKWDLCWSFFPN-UHFFFAOYSA-N 386.495 4.038 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3ccccc3C)cs2)cc1OC 39576450 LDGYTSFMYAVAAK-UHFFFAOYSA-N 383.469 4.422 0 40 GIAB O=C(/C=C/c1c(Cl)nc2sccn12)OCc1nc2ccccc2s1 39607434 LSSLOYRKEQPLOU-AATRIKPKSA-N 375.862 4.416 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 40156946 BTWWQBPLAUCRQF-ROUUACIJSA-N 397.475 4.303 0 40 GIAB CCCOc1cc(S(=O)(=O)N2CCCC[C@@H]2CC)ccc1Br 41096762 XXGFPVSFAARRCV-ZDUSSCGKSA-N 390.343 4.191 0 40 GIAB CCOc1ccccc1CCCNC(=O)c1ccc(Cn2ccnc2C)cc1 44909997 OJEUDOWSUIXFIY-UHFFFAOYSA-N 377.488 4.001 0 40 GIAB O=C(O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1Cl 47318084 CKJLAHZEGLFOJI-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(O)c1ccc(Oc2ccccc2)c(NS(=O)(=O)c2ccccc2F)c1 58308548 BCIDEFWGKKBVJS-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB CCCn1c(=O)n(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)c2ccccc21 58647824 HCTFAYKQIPRNLM-CRAIPNDOSA-N 388.895 4.005 0 40 GIAB Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)c(Cl)c1 59248942 VFYGBNYNMGMDLA-UHFFFAOYSA-N 389.864 4.440 0 40 GIAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC(Nc2ccc(F)cc2)CC1 63584451 GRKRUVIOZULANR-HNNXBMFYSA-N 388.870 4.133 0 40 GIAB Cc1cccc(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c1 67285234 QWDIQLMDHWFJRF-UHFFFAOYSA-N 375.501 4.093 0 40 GIAB CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Br)c2)CC1 67801199 CGVCEYJOBHBZCD-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB CC(C)Cc1cc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)[nH]n1 72333580 DSAYVWCYSATUBK-UHFFFAOYSA-N 388.884 4.007 0 40 GIAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCN2C(=O)c2oc(C)nc2C)n1 72384113 TYPFBMOYSMMAPN-MRXNPFEDSA-N 396.422 4.299 0 40 GIAB CN(C(=O)CSc1ccc(F)c(F)c1)[C@@H]1CCCN(c2ccccc2)C1 79358453 RBUWVNHRTOPFNM-MRXNPFEDSA-N 376.472 4.184 0 40 GIAB CN(C)c1ccc(C(=O)NCCc2nc3cc(Cl)ccc3s2)cc1F 83854327 UNOCTDGCBJXNAS-UHFFFAOYSA-N 377.872 4.127 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@@H](NCc2ccccc2)C1 84053120 CSPPASXWTOFSSS-GOSISDBHSA-N 395.528 4.035 0 40 GIAB Cc1ccc(-c2nnc(CCC(=O)N[C@@H]3CCCC[C@H]3OCCC(C)C)o2)cc1 89642614 ZVLWFISHMFBSLL-WOJBJXKFSA-N 399.535 4.468 0 40 GIAB Cc1ccsc1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1C(F)(F)F 95950173 LUWZBGMZWSQIBP-CQSZACIVSA-N 398.406 4.445 0 40 GIAB O=C(CCC(=O)N1CCOc2ccccc21)N(Cc1ccco1)c1ccccc1 95957383 DFBRKNRJLKAOKG-UHFFFAOYSA-N 390.439 4.019 0 40 GIAB CCN(CC)CCCNC(=O)c1cc2c(c3ccccc3n2CC2CC2)n1C 96037425 DRLOEZVCRXLWCK-UHFFFAOYSA-N 380.536 4.005 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1 96046629 WOIGBZOJMHMNEK-UHFFFAOYSA-N 385.458 4.485 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1)c1cccc(F)c1F 100155806 AVIAPGJJHKHEGY-OKILXGFUSA-N 398.413 4.114 0 40 GIAB O=C(O)c1ccc(Cl)cc1N/C=C/c1nnnn1-c1ccc2ccccc2c1 101004033 QHGHZZACLNFWAY-MDZDMXLPSA-N 391.818 4.250 0 40 GIAB C[C@]12C[C@@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2 101084952 MPFQMDIIOVBYBY-DYVFJYSZSA-N 395.203 4.497 0 40 GIAB CCc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1 103718675 NJJUTZRWADPXKZ-AWEZNQCLSA-N 376.378 4.259 0 40 GIAB COc1ccc(OC)c(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1 106784106 AQAMVEOGKPTUKY-UYRXBGFRSA-N 399.468 4.128 0 40 GIAB CCOC(=O)c1cn(Cc2ccccc2)c2cc(C(F)(F)F)ccc2c1=O 199737781 UKQPMSNEEWYQJT-UHFFFAOYSA-N 375.346 4.245 0 40 GIAB O=C1S/C(=C/c2cccs2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215185806 HXDGMCRLILWAJK-LHHJGKSTSA-N 379.846 4.367 0 40 GIAB CCc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)cc1 220269713 MGEAJEPANVJTAB-CQSZACIVSA-N 394.924 4.004 0 40 GIAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222713310 FGPURKKRSVBQIK-SFHVURJKSA-N 398.572 4.419 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225092520 FAHICYPFDWUHHR-WOJBJXKFSA-N 380.532 4.178 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225123580 HSMJHVSRCREWRC-NHCUHLMSSA-N 394.559 4.486 0 40 GIAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)C1 225590107 WFCQXAGVPCWBLJ-STQMWFEESA-N 393.742 4.352 0 40 GIAB FC(F)(F)c1ccc(NC(=S)NCc2nc(-c3cccs3)no2)cc1 225827148 SNKYAOMNZKMMSO-UHFFFAOYSA-N 384.408 4.304 0 40 GIAB Cc1noc(C)c1-c1cc(C2CCN(C(=O)Cc3ccccc3F)CC2)ccn1 257240182 HSLWONGXHQPTLY-UHFFFAOYSA-N 393.462 4.441 0 40 GIAB C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[C@@H]1C[C@H]2CC[C@H]1C2 257366830 RCPWLCBVWVVWJW-BFZFOBBASA-N 396.457 4.135 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCCC[C@H]2C)cc1)C1CC1 260812509 DOOYCVOGEWQIFB-WZONZLPQSA-N 388.552 4.474 0 40 GIAB CO[C@@H]1CCN(c2ccc(C(=O)N3CCCC[C@H]3CSC(C)(C)C)cc2)C1 390830632 MIHBJMLVMBLUEG-VQTJNVASSA-N 390.593 4.438 0 40 GIAB CCOc1cc(C(=O)Nc2ccc(OC)cc2OC)cc(Cl)c1OCC 408554330 DEZRZYQRNJVLSO-UHFFFAOYSA-N 379.840 4.407 0 40 GIAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCCCC2)cc1 408675281 HDMGFCSIUCYMMQ-UHFFFAOYSA-N 376.456 4.200 0 40 GIAB CN(CCC1CCOCC1)Cc1c(C(=O)O)oc2ccc(Br)cc12 570933309 FHCZKSRPAYRMRB-UHFFFAOYSA-N 396.281 4.142 0 40 GIAB COc1ccc2ccccc2c1CNC(=O)N1CCC([C@@H]2CCCCO2)CC1 660272153 IQEOWUQGCFHSQE-NRFANRHFSA-N 382.504 4.339 0 40 GIAB Cc1ccncc1Cc1nc(C2(c3cccc(OC(F)(F)F)c3)CC2)no1 664911620 FOABIOMLBQMTMR-UHFFFAOYSA-N 375.350 4.342 0 40 GIAB COc1ccc(CN2C(=O)CCC23CCN(Cc2sccc2C)CC3)cc1 2055819325 ZYQLGRHSDXWIMG-UHFFFAOYSA-N 384.545 4.222 0 40 GIAB O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12 645132 GKQASRSNLIBPRT-UHFFFAOYSA-N 376.441 4.406 0 40 GIAB COc1ccccc1CCN1C(=S)NC2(CCCCC2)[C@@H]2CCCC[C@@]21O 783529 DFVZPTIEAIRICM-SIKLNZKXSA-N 388.577 4.010 0 40 GIAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1 815361 OGKNMSDIMTWQFP-UHFFFAOYSA-N 383.358 4.191 0 40 GIAB COc1c(Br)cc(C(=S)N2CCCCC2)cc1Br 885681 ZFKYAOJPRLNEJG-UHFFFAOYSA-N 393.144 4.382 0 40 GIAB Fc1ccc(N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 1370718 GIMNBHDCTVSLSR-UHFFFAOYSA-N 391.475 4.219 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccc(C)c1 2449425 BADWGLDAMRBEKK-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB CCCSc1nc(N[C@@H](CC)CO)c2c3c(sc2n1)COC(C)(C)C3 2453924 CCLYFGPAAPZRID-NSHDSACASA-N 381.567 4.228 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)c3ccccc3N2)cc1 3242890 WAEVFHWJSBXDIH-HSZRJFAPSA-N 396.450 4.402 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3506340 RJBAPONPGSIGRJ-CQSZACIVSA-N 392.594 4.442 0 40 GIAB COc1ccc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(OC)c1 3522118 CXXDJFMUAXBMCQ-UHFFFAOYSA-N 393.226 4.216 0 40 GIAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)c1ccc(-c3ccccc3)cc1)C2=O 3563763 CCXBGLHLLXXGGH-MWTRTKDXSA-N 376.456 4.037 0 40 GIAB CCCCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O 4286878 ROUNHJBYHJRKDA-UHFFFAOYSA-N 392.455 4.017 0 40 GIAB Cc1cc(C)c(NC(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)c(C)c1 4315071 SSEFLEWEFNXNNT-UHFFFAOYSA-N 376.504 4.306 0 40 GIAB O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1 4338256 MHUHKJPCRQKYPL-UHFFFAOYSA-N 393.468 4.091 0 40 GIAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1 4359579 ULTFOUWDGZOFKE-UHFFFAOYSA-N 387.480 4.043 0 40 GIAB O=C1[C@@H]2CS[C@H](c3ccc(Br)cc3)N2C(=O)N1c1ccccc1 4721217 DJXILRCSSCKBJQ-GOEBONIOSA-N 389.274 4.032 0 40 GIAB CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)N1CCC[C@H](C)C1 4857765 OEKVIEKVEVQNDV-AWEZNQCLSA-N 388.533 4.165 0 40 GIAB COc1cc(OC)cc(C(=O)NCCOc2ccc3oc4ccccc4c3c2)c1 5720128 MOZMWXNMDAFIPA-UHFFFAOYSA-N 391.423 4.412 0 40 GIAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(Cc2ccccc2C(F)(F)F)C1=O 5797963 YZGDSSRFWHPIQL-IBGZPJMESA-N 392.377 4.071 0 40 GIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1OCC 5980494 HVYDHONBCCQSIY-UHFFFAOYSA-N 384.476 4.265 0 40 GIAB CCCC(=O)c1cn(CC(=O)Nc2cc(OC)ccc2OC)c2ccccc12 6203105 FYIGRQQLRJJPJF-UHFFFAOYSA-N 380.444 4.280 0 40 GIAB O=C(Nc1ccccc1)N[C@@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 6344455 UCKHICKHGAOGAP-ZIAGYGMSSA-N 380.231 4.125 0 40 GIAB Cc1cc(I)cnc1NC(=O)/C=C/c1ccc(Cl)cc1 6572461 FLXAXUAVQWBERQ-QPJJXVBHSA-N 398.631 4.300 0 40 GIAB CCOc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1Cl 6595885 VCNRUROAXJIUMF-UHFFFAOYSA-N 392.952 4.168 0 40 GIAB COc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)cc1 6608234 LXXJMXNYQDCNHE-LJQANCHMSA-N 397.500 4.006 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1 6623482 QNXKNAKNTYJQCV-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)S[C@H](C)C(=O)N2 6678953 LXPIXSJTXFEMAY-FZKQIMNGSA-N 393.468 4.042 0 40 GIAB CC1CCN(C(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)CC1 6720927 UHIVIFUZIAMRKK-UHFFFAOYSA-N 378.447 4.270 0 40 GIAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccco2)sc1C 6732541 KSSISQHZDYORCA-INIZCTEOSA-N 378.409 4.209 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)n[nH]1 6942308 NPZKDGZBEUZYBR-UHFFFAOYSA-N 394.906 4.125 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 7688022 TVXHSSUWGJGANP-UHFFFAOYSA-N 385.514 4.410 0 40 GIAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)Cc2coc3c(C)c(C)ccc23)cc1 7785272 HXTTXBYZFJWPBO-OAHLLOKOSA-N 393.439 4.365 0 40 GIAB C[C@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12 8394759 NOKKLIQMYGAEJF-NSHDSACASA-N 383.864 4.161 0 40 GIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H]2CCCC[C@@H]21 8520388 BHKXIFOHVIPEMC-KDOFPFPSSA-N 396.516 4.491 0 40 GIAB COc1cc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(OC)c1 9468867 VAXQLUSGIMVMEZ-UHFFFAOYSA-N 393.468 4.281 0 40 GIAB Cc1ccc2nc(CN[C@H](c3ccc(F)cc3)c3cccs3)cc(=O)n2c1 9517111 YTVKJQUUBKAZJR-OAQYLSRUSA-N 379.460 4.083 0 40 GIAB Cc1ccccc1CN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccccc21 10273486 ASMGRJVYPOHCLK-UHFFFAOYSA-N 396.443 4.470 0 40 GIAB Cc1ccc(-c2nc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cs2)cc1 10455188 KAGVZEYPXSEOHD-UHFFFAOYSA-N 391.496 4.175 0 40 GIAB COc1cc(-c2nc(C(=O)Nc3ncccc3C)c(C)s2)cc(OC)c1OC 11691869 VLDSWEQPLCNKGN-UHFFFAOYSA-N 399.472 4.100 0 40 GIAB Nc1cc2ccccc2nc1[C@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1 12088044 CODKNOHMBMEZPH-KRWDZBQOSA-N 389.474 4.394 0 40 GIAB COc1ccc(S(=O)(=O)N2CCCCc3ccccc32)cc1C(F)(F)F 12371084 CVQDVJFAYYOONQ-UHFFFAOYSA-N 385.407 4.246 0 40 GIAB O=C(NCCCOc1ccccc1F)c1cc(C2CC2)nn1-c1ccccc1 12392123 KASLYKJPICGYFF-UHFFFAOYSA-N 379.435 4.088 0 40 GIAB CCCCNc1nn(CN2CCN(c3ccccc3Cl)CC2)c(=S)s1 12558457 YVSRLZAHHDRLNI-UHFFFAOYSA-N 398.001 4.319 0 40 GIAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cc(F)cc(F)c2)cs1 12852287 HHFSHMTTWCUPLQ-UHFFFAOYSA-N 392.452 4.148 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1SC(F)F 12920405 VPLDURFVMZVVHX-UHFFFAOYSA-N 377.412 4.381 0 40 GIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)[C@@H]1CC=CCC1 12972088 SKAZXZYVCIOTNT-OAQYLSRUSA-N 388.511 4.449 0 40 GIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(NC(=O)C2CC2)s1 12998975 MUZJWKUSERSPOB-UHFFFAOYSA-N 382.407 4.388 0 40 GIAB Cc1nn2c(nc(N3CCN(Cc4ccsc4)CC3)c3ccccc32)c1Cl 14248283 OHRHEDVDEBEMFT-UHFFFAOYSA-N 397.935 4.228 0 40 GIAB Cc1ccccc1[C@@H](C)NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 15310132 KWOYVXFZQXERPH-WIYYLYMNSA-N 394.515 4.171 0 40 GIAB C/C=C/c1cc(C(=O)OCc2cc(C(C)=O)ccc2OC)cc(OC)c1OC 16169682 RFEGDGPEBYPBEW-VOTSOKGWSA-N 384.428 4.305 0 40 GIAB O=C(/C=C/c1ccccc1)N[C@H](NCCc1ccccc1)C(Cl)(Cl)Cl 19315571 NFHKAOGAFMLRNQ-DXRVJIQQSA-N 397.733 4.345 0 40 GIAB O=C(NCc1nnc(-c2cccs2)o1)C1c2ccccc2Oc2ccccc21 19375087 CGHKWHDRNZYVKN-UHFFFAOYSA-N 389.436 4.352 0 40 GIAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H]4C[C@@H]4C)C3)noc2n1 19521937 WEHINQOISBBJEH-DMDPSCGWSA-N 381.398 4.166 0 40 GIAB Cc1cc2ncn(CCC(=O)N(C)Cc3ccc4c(c3)C[C@H](C)O4)c2cc1C 19661140 SMWXLNVZHCOFIV-KRWDZBQOSA-N 377.488 4.025 0 40 GIAB CCCCc1nnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)s1 23358105 HBTPDHFRFHQTHN-UHFFFAOYSA-N 386.477 4.317 0 40 GIAB O=Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 23409316 MIUALLPLZDQEKC-UHFFFAOYSA-N 384.479 4.047 0 40 GIAB CCn1cnnc1-c1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)c1 25278052 KDNIUGJZDPDDFF-UHFFFAOYSA-N 389.484 4.270 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc(-c3ccccc3)cs2)cc1 26040159 AITLZUYHVZPZHC-UHFFFAOYSA-N 396.537 4.464 0 40 GIAB COc1cc(CNC(=O)c2cccc(Cl)c2)ccc1OCc1cccnc1 27174125 DSYPUALJIDKHHN-UHFFFAOYSA-N 382.847 4.253 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl 27395379 XKKICOPBCYRWNF-UHFFFAOYSA-N 395.684 4.495 0 40 GIAB O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1cc(Cl)cc(Cl)c1 27452941 UAOXTNFALOFMLG-UHFFFAOYSA-N 393.270 4.247 0 40 GIAB CCOc1ccc(-c2nsc(NC(=O)COc3ccc(Cl)cc3)n2)cc1 27992306 XPELHSJHDVPDCN-UHFFFAOYSA-N 389.864 4.275 0 40 GIAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccccc1OC(F)(F)F 30988988 MGIHSKDOQOZBAH-UHFFFAOYSA-N 383.351 4.268 0 40 GIAB CC(C)n1ncc2cc(NC(=O)CSCc3nc4ccccc4s3)cnc21 31496762 RNLZBBZUPKUDES-UHFFFAOYSA-N 397.529 4.494 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CC(O)=Nc2cc(-c3ccc(F)cc3)nn21 32094832 UGINQQQIBGURRT-MRXNPFEDSA-N 386.333 4.139 0 40 GIAB O=C(Cc1c(F)cccc1Cl)Nc1ccc(-n2cnc3ccccc32)nc1 32796653 DRVDDBFSOFMKOT-UHFFFAOYSA-N 380.810 4.394 0 40 GIAB O=C(CCOc1ccc2ccccc2c1)NCc1ccc(N2CCCC2=O)cc1 32816375 ZQVRQIMSGCREGX-UHFFFAOYSA-N 388.467 4.052 0 40 GIAB Fc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ncccc2c1 32825191 XPIOHZDRZUAORU-UHFFFAOYSA-N 390.384 4.110 0 40 GIAB Cc1ccc(-c2noc(CCC(=O)NCCCO[C@@H](C)c3ccccc3)n2)cc1 32907574 RTHUBILWSLQERB-SFHVURJKSA-N 393.487 4.262 0 40 GIAB CCCCC(=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 33068216 LTTXMNXYSZYQNP-UHFFFAOYSA-N 385.851 4.056 0 40 GIAB COc1cccc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCCO4)cs2)c1 36365820 VCEKPMCYKPUROC-UHFFFAOYSA-N 396.468 4.161 0 40 GIAB Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N[C@H]3CCCC[C@H]3C)c12 36618351 RSGJQYWYBOTDGA-WBMJQRKESA-N 393.443 4.235 0 40 GIAB C[C@@H](NC(=O)N1CCN(CCSc2ccccc2)CC1)c1ccc(F)cc1 40135604 RGLXBEZQQSYCGE-QGZVFWFLSA-N 387.524 4.006 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)c1OC 40284571 BDZCFRVCWZRDHA-OAHLLOKOSA-N 385.370 4.291 0 40 GIAB O=C(NCCCn1ccnc1)c1cc2sccc2n1Cc1ccc(Cl)cc1 44901328 YEWPPWZANUWJOI-UHFFFAOYSA-N 398.919 4.421 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN1C(=O)Nc1ccccn1 48350464 UBFWVDQBOPVFMX-CQSZACIVSA-N 379.247 4.023 0 40 GIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cccc(Cl)c1Cl 52537552 HJHFWCYIDSZRJE-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB CC(C)Cc1ccc(C(=O)C2CCN(c3ncc(C(N)=O)cc3Cl)CC2)cc1 54059466 HMWPLEHKKUAOJP-UHFFFAOYSA-N 399.922 4.132 0 40 GIAB COc1cc(-c2nc3ccccc3s2)cc2c1OCN(C[C@H]1CCCO1)C2 54072995 UMDVNMUTRNUPGC-MRXNPFEDSA-N 382.485 4.303 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccnc1SC1CCCC1 54799559 CPKUTWBEFNVPGP-GOSISDBHSA-N 385.533 4.276 0 40 GIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2OC(F)F)cc1 58366404 HLOPHNKKJRFIHT-UHFFFAOYSA-N 390.415 4.156 0 40 GIAB CN(CC(=O)OCc1sc2ccccc2c1Cl)c1ccc(Cl)nn1 61232014 GSPLFFBXRSDFPQ-UHFFFAOYSA-N 382.272 4.178 0 40 GIAB Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c(C)n1C1CC1 61386291 YXKXUKBZGVJMOE-KRWDZBQOSA-N 394.515 4.424 0 40 GIAB COC(=O)c1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2n1 65033006 TWYQYZHZVUCZOQ-UHFFFAOYSA-N 384.819 4.001 0 40 GIAB CC[C@H](C)n1c(SCC(=O)Nc2ccccc2C)nc2cc(C)[nH]c2c1=O 67238844 AUGGFGCACLNSFB-AWEZNQCLSA-N 384.505 4.043 0 40 GIAB Cc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c1 67297987 ICSSAEKCUHAJRO-QOCHGBHMSA-N 377.425 4.388 0 40 GIAB O=C(CSCc1ccc(Cl)cc1Cl)NCc1ccc2c(c1)OCO2 69064340 JIWZMNHMTJJGAA-UHFFFAOYSA-N 384.284 4.272 0 40 GIAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)NCCc1cn2c(n1)CCCC2 69719494 RUCYQGADGQGFFD-RTWAWAEBSA-N 380.536 4.130 0 40 GIAB CN(C(=O)Nc1cccc(N2CCOC2=O)c1)[C@@H](Cc1ccccn1)C(C)(C)C 72306235 JPVOMTCWHSQQNR-IBGZPJMESA-N 396.491 4.159 0 40 GIAB CC(C)(C)C(=O)NCCCC(=O)Nc1ccc2[nH]c(C3CCCCC3)nc2c1 72310010 WESYUALZUGEWFU-UHFFFAOYSA-N 384.524 4.492 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N[C@H](CCOC)c3ccco3)c2c1C 95468381 CJSYKMPOGSMZSG-CYBMUJFWSA-N 389.477 4.268 0 40 GIAB Cc1ccc(SCCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 95482549 WPCVSRRGCWHYJE-UHFFFAOYSA-N 398.572 4.267 0 40 GIAB Cc1cccc(NC(=O)c2ccn(-c3ccc4ccc(-c5cnn(C)c5)cn34)n2)c1 96038103 VMRGPOPSHBMMQJ-UHFFFAOYSA-N 396.454 4.086 0 40 GIAB O=C1Nc2ccccc2[C@H]1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 101572043 MWOUWZGDGGHVAT-OAHLLOKOSA-N 393.874 4.222 0 40 GIAB biogenic CC(C)(C)OC(=O)NCCCNC(=O)OCC1c2ccccc2-c2ccccc21 139350905 UBRZVFBAPAUSBV-UHFFFAOYSA-N 396.487 4.440 0 40 GIAB O=C(Cn1cccc1)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 206891764 GFEBYBOWIITVIH-UHFFFAOYSA-N 375.457 4.389 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 219295403 RITPATXEJSDZSO-KXBFYZLASA-N 383.488 4.444 0 40 GIAB Cc1ccccc1[C@H]1CCN(S(=O)(=O)c2cccc3cccnc23)CCS1 219301849 QZXQFSSQARQXDM-LJQANCHMSA-N 398.553 4.412 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 219566307 ZVEFAMIYBUYUJR-QZTJIDSGSA-N 399.487 4.280 0 40 GIAB Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)cc1 219854978 FRSSTRIEMFHRMG-UHFFFAOYSA-N 391.515 4.086 0 40 GIAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C 224556274 HNGZBICSOCSYRY-VQTJNVASSA-N 378.501 4.212 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224742988 XJXWOPKOYCGMJW-LJQANCHMSA-N 398.572 4.421 0 40 GIAB CC(C)(CCCNC(=O)c1cc(Br)ccc1Cl)C1OCCO1 225074083 HTWKQFISULHZRK-UHFFFAOYSA-N 390.705 4.012 0 40 GIAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](C)C(=O)NC(C)C 225488899 FRJRMLNYKVMORY-FQEVSTJZSA-N 396.531 4.096 0 40 GIAB COc1ccc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1Cl 225752000 LGYCWDQJLHWFNJ-UHFFFAOYSA-N 381.881 4.037 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C)c1ccc(F)cc1 225851089 CHNXGKRQSHOWQK-QAIWHXNASA-N 392.430 4.375 0 40 GIAB COc1ccc(NC(=O)C2(Sc3ccccc3)CC2)cc1C(=O)N1CCCC1 225960398 OWXHTPTZWUFNPV-UHFFFAOYSA-N 396.512 4.195 0 40 GIAB O=C(c1ccc2ccccc2n1)N1C[C@H]2[C@@H](Oc3ccccc3F)CC[C@H]2C1 257304226 SKPSKYGWTPWHGZ-FVJLSDCUSA-N 376.431 4.304 0 40 GIAB CCCc1sc(NC(=O)c2cccnc2)nc1-c1cc(OC)cc(OC)c1 408822479 BXBQYTVPHWNCDS-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB CCCN(Cc1ccccc1Br)C(=O)Cn1ccc(C(F)F)n1 527857231 CIUWODLKUUYWEN-UHFFFAOYSA-N 386.240 4.022 0 40 GIAB CO[C@H](C(=O)N[C@@H](c1ccccc1)c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 585107739 DGSRGSOTLMEXTH-CCKFTAQKSA-N 394.298 4.251 0 40 GIAB CO[C@H](C(=O)N[C@H](c1ccccc1)c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 585107742 DGSRGSOTLMEXTH-ZMYBRWDISA-N 394.298 4.251 0 40 GIAB CNC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccc(F)cc3)C[C@H]2C(C)C)c1 585292168 FMWLGQSOWIXRIS-HARLFGEKSA-N 385.479 4.468 0 40 GIAB CCCc1cc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)no1 1615121469 VDHFSBPZAFVUEQ-JOCHJYFZSA-N 385.483 4.430 0 40 GIAB C[C@H](NC(=O)c1cccs1)C(=O)NCc1cccc(Oc2ccccc2F)c1 1644387965 ZJVNPAZNSHRUEB-AWEZNQCLSA-N 398.459 4.114 0 40 GIAB Cc1ccc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c2c1C 874487 FYNZYWFSGSMQEN-UHFFFAOYSA-N 385.577 4.420 0 40 GIAB COc1ccccc1/C=C/C(=O)Nc1ccc(I)cc1C 941501 GPYGHTWGXKZWES-JXMROGBWSA-N 393.224 4.260 0 40 GIAB Cc1ccc(-c2ccc(OCC(=O)Nc3nnc([C@H]4CCCO4)s3)cc2)cc1 958639 PNCZAHAIABKDJX-GOSISDBHSA-N 395.484 4.383 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccco2)n1CC 1364315 LLGHYTYBGGBUIT-UHFFFAOYSA-N 384.505 4.414 0 40 GIAB Cc1cc(C)c2oc(-c3ccco3)c(OS(=O)(=O)c3ccccc3)c(=O)c2c1 1914177 MXDXBVVASGGSEP-UHFFFAOYSA-N 396.420 4.438 0 40 GIAB CC(C)CNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 2253023 WTIUQBUKUOPJBJ-UHFFFAOYSA-N 391.519 4.443 0 40 GIAB Cc1nc(N2CCN(c3ccccc3O)CC2)c2c3c(sc2n1)C[C@H](C)CC3 3221906 XFIKHZALVBHPCD-CQSZACIVSA-N 394.544 4.157 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cccc(Cl)c1Cl 3234692 QTFZDBZWQWYEAI-CYBMUJFWSA-N 380.271 4.288 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc4ncsc4c3)c2C)no1 3479597 QHAYTDXFCHXMMA-UHFFFAOYSA-N 395.440 4.040 0 40 GIAB COc1ccccc1C(=O)Nc1nnc(SCc2cccc(F)c2)s1 4078307 VIJLRJGTEJJYGI-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB Cc1cccc(CSC2=NCCN2C(=O)c2ccc(Br)o2)c1 4120241 FWGXAIFIZCHPCH-UHFFFAOYSA-N 379.279 4.096 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2)CC1 4121843 JSURKFLOKJVLFD-UHFFFAOYSA-N 387.483 4.151 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc1OC 4176172 KAIBBKSQXMTFLG-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB Cc1ccc(C)c(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)c1 4314971 UMDGVGQLYRPZNJ-UHFFFAOYSA-N 385.265 4.207 0 40 GIAB Cc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1 4320022 KOBPATJLLFNNRE-MDZDMXLPSA-N 378.428 4.138 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1OC 4493718 ZEJWCRKXHXPNMO-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB COc1ccccc1-n1nnc(C(=O)Nc2cc(Cl)ccc2Cl)c1C 4511607 BHJSJSNTMKKRJA-UHFFFAOYSA-N 377.231 4.143 0 40 GIAB Cc1ccc(N2CCN(c3ccc(C)cc3)C23C(=O)N(C)c2ccccc23)cc1 4709710 RTCDYFZUJXTUKW-UHFFFAOYSA-N 383.495 4.459 0 40 GIAB CCN(CC)c1ccc(NC(=O)COC(=O)c2cccc3ccccc23)cc1 4863653 YSGOUHCOAHLPCU-UHFFFAOYSA-N 376.456 4.482 0 40 GIAB CCC(C)(C)NC(=O)[C@H](CC(C)C)OC(=O)c1nsc(Cl)c1Cl 4902210 DEIBUGDUFBSBKS-VIFPVBQESA-N 381.325 4.326 0 40 GIAB COCCn1c(SCc2ccc(C)cc2)nc2c([nH]c3ccccc32)c1=O 5106677 BDAJCXBTRWMPEJ-UHFFFAOYSA-N 379.485 4.125 0 40 GIAB CC(C)[C@@H](NC(=O)COc1ccccc1Cl)c1ccc2c(c1)OCCCO2 5453043 ATTIFJMPPRPDQS-OAQYLSRUSA-N 389.879 4.394 0 40 GIAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C(C)C)cc2)cc1 5482455 BUULAAATKJOGJJ-FQEVSTJZSA-N 379.460 4.085 0 40 GIAB COCCOc1cc(-n2ncc(-c3ccccc3)c2N)c(Cl)cc1Cl 5526509 QNPJDHYFSHLRHX-UHFFFAOYSA-N 378.259 4.454 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)cc1 5646476 XAJWLFUDKLAFRT-UHFFFAOYSA-N 376.279 4.365 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3C)n2C)cc1 5858796 UNJQZFANCYBFFR-HNNXBMFYSA-N 394.500 4.112 0 40 GIAB O=C(CN1CCCc2ccccc21)Nc1ccccc1C(=O)Nc1ccccc1 5934636 HFATWOLZIWSCOA-UHFFFAOYSA-N 385.467 4.330 0 40 GIAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccccc1 6789559 YKZCEGXXGUUTDE-UHFFFAOYSA-N 386.786 4.132 0 40 GIAB CC(C)c1ccc(-n2nnc(-c3nc(-c4ccccc4Cl)no3)c2N)cc1 6868155 YWXUPJPMGRMDMT-UHFFFAOYSA-N 380.839 4.343 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 6991749 MCOCNYFBUWETQW-INIZCTEOSA-N 384.530 4.072 0 40 GIAB CCCNC(=S)NC[C@H](c1cccc(OC)c1OC)c1c[nH]c2ccccc12 7661926 PMPYNNAXDMCSFX-GOSISDBHSA-N 397.544 4.191 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c(C)c1 7872129 ZQAXPBMQCIWRKB-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 8013727 JFTLMSOFLHTVLK-CQSZACIVSA-N 385.899 4.178 0 40 GIAB O=C(Nc1n[nH]c(-c2ccccc2Br)n1)c1cc2ccccc2o1 8115354 CIXWXHJGMXDLEZ-UHFFFAOYSA-N 383.205 4.233 0 40 GIAB O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(CSc2ncn[nH]2)cc1 8131378 GMJYXZVMRDLFEP-UHFFFAOYSA-N 393.497 4.473 0 40 GIAB Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1[C@H](C)c1ccccc1 8344518 GIOWISONCMZRFQ-CQSZACIVSA-N 381.505 4.011 0 40 GIAB CC(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccco3)C2)cc1 8867312 XGTJKNKVEQQPIO-QGZVFWFLSA-N 379.441 4.291 0 40 GIAB CC(C)CN1C(=O)CCc2cc(NC(=O)c3ccc(Br)o3)ccc21 9137653 KPIIJAHOTDUONB-UHFFFAOYSA-N 391.265 4.230 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)CCc1nc2ccccc2s1 9322025 FVYGOAKSCGKFRW-UHFFFAOYSA-N 379.529 4.488 0 40 GIAB CCOc1ccc2oc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c(C)c2c1 9377451 FAPUOBFZUXICTM-SFHVURJKSA-N 382.460 4.300 0 40 GIAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1F 10648258 SFENYODHVOREJJ-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccccc2Br)CC1=O 11354466 BUNFFLNZVCVIKW-CQSZACIVSA-N 387.277 4.003 0 40 GIAB O=C(COc1ccc(Br)cc1Cl)NCC1(c2ccccc2)CC1 11750181 NNEKFDCSVTVPNG-UHFFFAOYSA-N 394.696 4.329 0 40 GIAB COc1ccc(C(=O)N[C@H](C)c2cccc(F)c2)cc1OCc1ccncc1 12546087 GTEUWTSZGZXIFB-OAHLLOKOSA-N 380.419 4.299 0 40 GIAB CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)[C@@H](c2ccccc2)C1 12598783 TUKIZYSTUZROJS-JOCHJYFZSA-N 381.483 4.185 0 40 GIAB COc1ccccc1NC(=O)[C@@H](C)N1CC=C(c2c[nH]c3ccccc23)CC1 13004818 HIYIWDNSHNGWHH-MRXNPFEDSA-N 375.472 4.293 0 40 GIAB CCOc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3cccc(O)c3)C[C@@H]21 13036474 OYMDBNLUNMSBCM-NZQKXSOJSA-N 387.439 4.428 0 40 GIAB O=C1C[C@@H](c2cccs2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21 13634365 OTTIEXUHFMFBSJ-LBPRGKRZSA-N 380.860 4.419 0 40 GIAB COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1 13669641 GNTMDVOMUBHQFQ-UHFFFAOYSA-N 383.513 4.313 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1 13847245 IQEQXBTUECRXOC-UHFFFAOYSA-N 396.512 4.333 0 40 GIAB CCc1ccc(CN(C)Cn2nc(-c3ccccc3OC)n(C)c2=S)cc1 14234086 RBTBUCWTYCAGMO-UHFFFAOYSA-N 382.533 4.279 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 15437613 ZNFDFOHZFQLGSL-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1 17120457 YEJGYABUWZPGNK-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19558180 WRRNBESFUXQTFG-LJQANCHMSA-N 396.466 4.127 0 40 GIAB CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19997421 HABNSXXABAIBAW-UHFFFAOYSA-N 386.546 4.067 0 40 GIAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 20050678 PBKYAUFTCCLQHS-UHFFFAOYSA-N 398.459 4.116 0 40 GIAB O=c1oc2c3c(ccc2c2c1CCCC2)OCN(CCc1cccc(F)c1)C3 20502610 IIUIXTQEFCETSI-UHFFFAOYSA-N 379.431 4.206 0 40 GIAB CCN(C(=O)CC[C@H]1Cc2ccccc2NC1=O)C12CC3CC(CC(C3)C1)C2 22475391 YHPLUFOAASYUSL-BSFBHTCNSA-N 380.532 4.395 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccnc1Sc1ccccc1)c1ccccc1 22505678 ADQIXGOJDUMMDV-FQEVSTJZSA-N 377.513 4.266 0 40 GIAB O=C(Nc1ccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cc1)c1ccco1 23021336 QCUQJEZKSXXNAS-RTBURBONSA-N 378.403 4.091 0 40 GIAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cc(F)ccc1F)O[C@H](C)C2 24985818 QQHKAHSIMUNCFI-NEPJUHHUSA-N 376.403 4.126 0 40 GIAB CN(C)c1ccc([C@@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1 28617229 MMXOGJYYUBSYLU-WMZHIEFXSA-N 380.488 4.208 0 40 GIAB COc1ccc(OC)c(COC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c1 29976832 XKFVULYADGDQTC-UHFFFAOYSA-N 391.489 4.415 0 40 GIAB Cc1nc2ccccc2nc1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 30003805 LQSVLGDAQOGLJY-UHFFFAOYSA-N 386.421 4.279 0 40 GIAB Cc1cccc(OCCNC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 31031075 OUXQZAZEXNZGKW-UHFFFAOYSA-N 379.416 4.041 0 40 GIAB C[C@@H](CNC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1 32752914 KPKSRENTHGCZLY-ZDUSSCGKSA-N 394.475 4.262 0 40 GIAB Cc1nc2ccc(C(=O)Nc3cccc(OC[C@@H]4CCCO4)c3)cc2nc1C 32776649 MAQVRKHZOGKBDU-IBGZPJMESA-N 377.444 4.057 0 40 GIAB CN(C)c1c(Cl)cccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 32926261 PQZBHLMBMOHFOL-UHFFFAOYSA-N 394.802 4.105 0 40 GIAB Cc1ccccc1-c1nc(-c2ccccc2OCC(=O)NCc2ccccc2)no1 33325140 NSIMOHUMMVPYNV-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB COc1ccc(-c2noc(CCCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 35673142 WZZLMXWHDCESEE-UHFFFAOYSA-N 393.487 4.405 0 40 GIAB COc1ccc2[nH]cc([C@@H](O)CN3CCC[C@H](COc4ccccc4F)C3)c2c1 36743796 LXLWQXIHUUKAHK-AOMKIAJQSA-N 398.478 4.140 0 40 GIAB O=c1c2nc(N3CCCCC3)sc2c(-c2ccco2)nn1Cc1ccccc1 38489134 KGYAFRNJQXYLJO-UHFFFAOYSA-N 392.484 4.152 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38849400 KFDNCCNZAVXGID-HNNXBMFYSA-N 376.859 4.338 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cn2ccnc2C)cc1 38862788 HTTKIBFQVAGCNN-MRXNPFEDSA-N 390.487 4.020 0 40 GIAB Cc1c(Br)cnc(NC2CC2)c1NC(=O)c1cccnc1Cl 39141013 GMTLDWLAZXKJQE-UHFFFAOYSA-N 381.661 4.028 0 40 GIAB in-vitro Cn1ccnc1COc1ccc(C(=O)Nc2cc(C(C)(C)C)ccc2O)cc1 40119793 OVVUXXNJDBGXTR-UHFFFAOYSA-N 379.460 4.255 0 40 GIAB O=c1cc(-c2cccnc2)nc2n(Cc3cccc(Cl)c3)c3ccccc3n12 40484725 ADZNEPVPFQQUMI-UHFFFAOYSA-N 386.842 4.413 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 44947703 VNWKJUXXMSYQSC-JOCHJYFZSA-N 381.497 4.462 0 40 GIAB Cc1cc(C)n(-c2nc3cc(C)c(I)c(C)c3s2)n1 45888650 BDRBWQFWVXOLTI-UHFFFAOYSA-N 383.258 4.320 0 40 GIAB CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)CC1 55057225 CMDNBRHSUMUWRE-UHFFFAOYSA-N 394.906 4.036 0 40 GIAB CC(C)C[C@H](CNC(=S)Nc1ccc(Cl)cc1Cl)N1CCOCC1 58053893 CAMYNEBSYPQXHS-CQSZACIVSA-N 390.380 4.027 0 40 GIAB CN(C(=O)c1cc2ccccc2s1)C1CCN(CCc2ccccn2)CC1 58192999 FPQWMRYNEULCSE-UHFFFAOYSA-N 379.529 4.075 0 40 GIAB Cc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2OC(F)F)N2CCCC2)o1 58310283 LSWYDHJMYTYHBB-QXLXQBSBSA-N 390.430 4.156 0 40 GIAB CC(=O)c1ccc(OCCC(=O)OCc2ccc(Br)cc2F)cc1 58564275 JRFWCTSWUSNJIP-UHFFFAOYSA-N 395.224 4.303 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)N1CCC(n2cccc2)CC1 58609687 ZIORJHURKPXJHJ-UHFFFAOYSA-N 380.414 4.442 0 40 GIAB CCCCN1CCC(NC(=O)[C@H](C)Sc2ccc(Br)cc2)CC1 65592946 HXVLFSQZFATZRJ-AWEZNQCLSA-N 399.398 4.310 0 40 GIAB Cc1ccc2c(CC(=O)Nc3ncc(Cc4ccccc4)s3)cc(=O)oc2c1 65624680 AHMLJIOKVUSODT-UHFFFAOYSA-N 390.464 4.330 0 40 GIAB Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccc(Cl)cc2)cn1 72396982 IQXHHTUFLPXOGF-IBGZPJMESA-N 380.879 4.096 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)N(CCc1cccs1)Cc1ccco1 77183984 OLLHANSXNBZYKP-UHFFFAOYSA-N 379.478 4.222 0 40 GIAB CCC[C@H](CCO)CNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C 81800820 HHLJZOKBFIHLBE-OAHLLOKOSA-N 377.916 4.178 0 40 GIAB O=C(Nc1ccc(-n2ncc3ccccc32)cc1)N1CCC(n2cccn2)CC1 95466906 WMTZLAQIGPCNAY-UHFFFAOYSA-N 386.459 4.091 0 40 GIAB CC[S@@](=O)c1ccccc1C(=O)N[C@@H](C)c1cccc(Br)c1 95948616 OBEGAEUUDGTEFT-YTEVENLXSA-N 380.307 4.068 0 40 GIAB CCOc1cccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c(=O)oc12 100026375 BVHVDKTVGZPFSX-UHFFFAOYSA-N 394.452 4.036 0 40 GIAB CC(=O)N[C@H]1C(=O)N(CCOc2cccc3ccccc23)c2c(C)cc(C)cc21 100485672 MJGJMFISFULFHH-JOCHJYFZSA-N 388.467 4.059 0 40 GIAB O=C([C@@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1)N1CCC(Cc2ccccc2)CC1 100847278 IIEMIRGCPDLRGC-JBXUNAHCSA-N 392.587 4.392 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@H]1C(=O)Nc2ccccc21 101630685 CJYABNMGKMQVCQ-SFHVURJKSA-N 394.402 4.008 0 40 GIAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC[C@@H](C)C3)c(O)n2n1 102822227 SNDQUBUYHDZSSG-IAQYHMDHSA-N 376.913 4.280 0 40 GIAB COc1ccc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c(OC)c1 170583769 AXGKAPDCIUACQJ-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB O=S(=O)(CCC(F)(F)F)N1CCS[C@H](c2ccccc2Cl)CC1 207002248 XWKIOTVTJWLYCJ-ZDUSSCGKSA-N 387.876 4.102 0 40 GIAB CCC[C@H](C)Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O 217613254 IXRVZHLXQYEOJE-GJZGRUSLSA-N 390.505 4.025 0 40 GIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCS[C@@H](c2ccco2)CC1 219448048 ZHPRAFYKZRRENL-OAHLLOKOSA-N 391.436 4.167 0 40 GIAB COC(=O)c1cn(C(=O)c2ccc(CN3CCCCCC3)cc2)c2ccccc12 222629294 YLPWCKHXCUIKPH-UHFFFAOYSA-N 390.483 4.492 0 40 GIAB COCCn1c(C)c(C)c([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1C 222637918 SVNXKYFPMAQUBX-QTJFZDIUSA-N 384.549 4.044 0 40 GIAB COC(=O)c1cccc(NC(=O)CSCc2ccc(Cl)cc2F)c1C 222699294 ZJAIIRUPJDGAHD-UHFFFAOYSA-N 381.856 4.446 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 223607051 XRRXRDPCEBXPJJ-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1COc1ccccc1C(C)C 224227361 LXQRPCPAJYILIM-LJQANCHMSA-N 383.488 4.306 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224344293 MQEQRTPYGIDMOX-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224705471 GADUBDVVFBJRKK-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224727500 JUQRVFBNASNMNP-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c(OC)c1 224794068 YZXUWZQSCQSUDF-PMACEKPBSA-N 395.484 4.177 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C)cc1 225442018 MLMRIGYYZFZCTF-SFTDATJTSA-N 394.559 4.302 0 40 GIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1 225593680 NMFQHKAQAYEXQI-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB CC(C)(C)C(=O)N1CCC(Cc2cccc(-c3cccc(C(=O)O)c3)n2)CC1 257283441 OYIRMMVJXFVVOI-UHFFFAOYSA-N 380.488 4.274 0 40 GIAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3ccsc3)o2)CC1 257325868 WUTWVUDDPIPLIP-QAQDUYKDSA-N 381.501 4.431 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(C5CCC5)C4)nn3c2)c1OC 306139456 SXTUUMTZOXGVED-KRWDZBQOSA-N 392.503 4.145 0 40 GIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1 408561593 KDZIILDPNQTALF-UHFFFAOYSA-N 387.505 4.122 0 40 GIAB Cc1ccc(NC(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1C 409142860 BRANLGCVMVGRAW-UHFFFAOYSA-N 394.456 4.211 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1C 409178018 KELQSPPGQOUEGD-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(Nc1ccc(F)cc1N1CCOCC1)N[C@@H]1CCc2cc(Cl)ccc21 459744957 YHUJNOVNHXJNDM-QGZVFWFLSA-N 389.858 4.125 0 40 GIAB Cc1nn(CCC(=O)N2CCCC[C@@H]2c2cccnc2)c2c1[C@H]1[C@H](C2)C1(C)C 504313185 KLAMKPGFTHNORP-NJNPRVFISA-N 378.520 4.026 0 40 GIAB biogenic C[C@H](NC(=O)N1C[C@@H](O)C[C@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1 577707806 SKRVQMWUSGKSJD-RTFZILSDSA-N 387.483 4.327 0 40 GIAB Fc1cccc(CN2CCOCCOc3ccccc3Oc3ncccc3C2)c1 643563770 TWQPAVULNMCGGL-UHFFFAOYSA-N 394.446 4.424 0 40 GIAB C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1snnc1C1CC1 661065809 GQGBRBCRJSWNEH-QMTHXVAHSA-N 397.422 4.037 0 40 GIAB CCOc1ccc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615126707 NFFZNQXAOXZGNJ-HSZRJFAPSA-N 397.494 4.283 0 40 GIAB Cc1ccccc1Cc1nnc2sc(-c3cnn(-c4ccccc4)c3C)nn12 632906 QLFJHDRNRRXHIP-UHFFFAOYSA-N 386.484 4.246 0 40 GIAB CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C(C)(C)C)C3)n1 672063 TYCUCWKOFXZXMT-LBPRGKRZSA-N 389.521 4.154 0 40 GIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)C3CCCCC3)cc2c1 1359303 GSQUYFJAFPXDMP-NRFANRHFSA-N 396.531 4.178 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 2472094 YYHUQMFRUWPOPU-HOTGVXAUSA-N 384.281 4.078 0 40 GIAB CCc1cccc(C)c1NC(=O)COc1ncnc2sc3c(c12)CCCC3 2644047 YBIPVCABVNXHMC-UHFFFAOYSA-N 381.501 4.458 0 40 GIAB COc1ccc(CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1F 2657953 RZISJNONOCXIKD-SFHVURJKSA-N 397.233 4.108 0 40 GIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl 3315923 ONIAPDJUIXCDHM-UHFFFAOYSA-N 394.041 4.491 0 40 GIAB O=C(COc1nncc2ccccc12)N(CCc1ccccc1)Cc1ccccc1 3398595 ZUSVABGCJXDPJY-UHFFFAOYSA-N 397.478 4.280 0 40 GIAB CCC[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1Cl 4110119 JZHABBXZUXAGSM-HNNXBMFYSA-N 399.299 4.310 0 40 GIAB Cc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1C 4374664 SPDWELFUXWUNII-UHFFFAOYSA-N 394.475 4.186 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@H](C)C(=O)NCCOC(=O)[C@H](CC)CCCC 4428344 XPCZYYMXPSFVJU-KURKYZTESA-N 385.545 4.010 0 40 GIAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc(Cc3ccccc3)c(C)[nH]2)cc1 4492501 HKMVFNOZQIMBBV-MRXNPFEDSA-N 395.528 4.115 0 40 GIAB CN(C)c1nc(OCc2ccccc2Cl)nc2c1CCN2c1ccccc1 4623512 OFULNDSGYWBONO-UHFFFAOYSA-N 380.879 4.469 0 40 GIAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C(C)C)cc1 4738791 COCBSDVUHSFCRH-HXUWFJFHSA-N 393.487 4.132 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC 4740570 FRWDCVMPAMYKSB-UHFFFAOYSA-N 383.231 4.221 0 40 GIAB O=C(C1CC1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 4815094 XHMWSWOFGDMUOP-RTBURBONSA-N 378.863 4.409 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](C)C3)s2)cc1 4895378 CQQPLTXXEWRTOP-CYBMUJFWSA-N 376.551 4.195 0 40 GIAB COc1cccc(Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)c1 4937177 LQPSLEWMUBCDJR-UHFFFAOYSA-N 399.446 4.298 0 40 GIAB COc1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 5015821 QGUJZGKMQGTFFM-UHFFFAOYSA-N 388.423 4.199 0 40 GIAB O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc(Nc2ccccc2)cc1 5257984 IGNPHFFGULGFDZ-OAQYLSRUSA-N 389.455 4.002 0 40 GIAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1 5592415 CFFXEJKBQKFPQA-GOSISDBHSA-N 388.467 4.317 0 40 GIAB CCc1ccccc1OCC(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1 6504441 ZGMZZLDLWYDXQJ-SFHVURJKSA-N 383.517 4.115 0 40 GIAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc(Cl)cc1 6529821 HLQUWMVNPUDRGT-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB CCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 6605890 UQYRTSYHCRAUNG-UHFFFAOYSA-N 393.578 4.198 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC)cc1 6752923 AYPKLOZOKBUCHZ-OAQYLSRUSA-N 377.444 4.136 0 40 GIAB O=C(COC(=O)c1ccccc1OCc1ccccc1)c1ccc2c(c1)OCO2 6915936 JASQYCFVYJFHPF-UHFFFAOYSA-N 390.391 4.034 0 40 GIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1 7929132 YADPIFYCJFONFJ-AWEZNQCLSA-N 388.261 4.024 0 40 GIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8515050 CCUDYMRUWXJVFD-ZBFHGGJFSA-N 394.858 4.021 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)Cc1csc(NC(=O)c2cccs2)n1 8919762 WFFJGFBWEPKPQJ-ZDUSSCGKSA-N 385.514 4.185 0 40 GIAB O=C(c1cn(Cc2ccccc2)nc1OCc1ccccc1)N1CCCCC1 9071250 MEGMPDLLBUIGNF-UHFFFAOYSA-N 375.472 4.137 0 40 GIAB Cc1ccn2c(NC(=O)[C@@H]3COc4ccccc4O3)c(-c3ccccc3)nc2c1 9593610 AXJAYWQTNAZDEY-IBGZPJMESA-N 385.423 4.088 0 40 GIAB Cc1nc2ccc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)cc2s1 10784248 NFDLSKMVHUNDBP-UHFFFAOYSA-N 398.469 4.088 0 40 GIAB CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)O 11613997 CLOQBBFGRQWCSL-UHFFFAOYSA-N 397.880 4.326 0 40 GIAB CCOC(=O)Cc1csc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n1 11764910 JOGPLHXFCFQYRQ-UHFFFAOYSA-N 380.469 4.097 0 40 GIAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(C)cc2)cs1)c1cccs1 12254092 XZVACZFBUYIBAJ-HNNXBMFYSA-N 385.514 4.386 0 40 GIAB Cc1cccc(NC(=O)c2c(N)c(C(=O)c3cccs3)n3ccccc23)c1 12341997 MVWYRMKZTVCXCG-UHFFFAOYSA-N 375.453 4.375 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 12527329 URPMMKBQOAWAEX-SFHVURJKSA-N 399.498 4.194 0 40 GIAB C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1 12752821 LADLKWHGJUZXJZ-MRXNPFEDSA-N 375.472 4.004 0 40 GIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(C(C)=O)cc2)cc1 12995351 COYVFPLOHJHRPB-JOCHJYFZSA-N 380.488 4.454 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19014401 BDBIMRNMQQDODP-NFNYSAHWSA-N 387.478 4.084 0 40 GIAB COc1cccc(CN2CCC([C@@H](NC(=O)C(C)(C)C)c3ccccn3)CC2)c1 19082046 LGEAGVZAWGWKMQ-JOCHJYFZSA-N 395.547 4.206 0 40 GIAB O=C(CC1CCCC1)N[C@@H](Cc1cc(=O)[nH]c(C2CCC2)n1)c1ccc(F)cc1 19332457 PLKURMKMDQLRIW-FQEVSTJZSA-N 397.494 4.157 0 40 GIAB COc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(C4CCCC4)C[C@H]23)c1 19566307 RBUZMMMFLVYVHF-WXFUMESZSA-N 396.575 4.444 0 40 GIAB O=C(c1cc(C2CC2)nc2ccccc12)N(Cc1ccccn1)C[C@@H]1CCCO1 19663502 SHJQOMWJRKASRR-IBGZPJMESA-N 387.483 4.329 0 40 GIAB Cc1cc(N2CCO[C@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)nc(C)n1 19692615 INVHHWKZTNFMCU-FQEVSTJZSA-N 380.879 4.387 0 40 GIAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cnn(Cc2cccc(F)c2)c1 19715095 HFAGTMLKKRNJQO-UHFFFAOYSA-N 392.459 4.375 0 40 GIAB CC(C)c1csc(NC(=O)c2cc(-c3ccn(C)n3)nc3ccccc23)n1 19716382 RBICOABDDRFYTN-UHFFFAOYSA-N 377.473 4.468 0 40 GIAB CCOc1ccc(OCC)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 21363739 JVRSDGOOYODKRC-UHFFFAOYSA-N 389.395 4.304 0 40 GIAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc4c(c3)OCC(=O)N4)n2)c1 21907711 ACCDQLCGGDQVLB-UHFFFAOYSA-N 379.441 4.010 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)OCc1coc(-c2ccccc2)n1 22018238 MIAFGXJASDOOIJ-UHFFFAOYSA-N 381.413 4.129 0 40 GIAB COc1cccc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)c1 23142614 GDRVQRSOSDPPAK-GOSISDBHSA-N 388.471 4.007 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccccc1C(F)(F)F)c1cn(C)c2ccccc12 23239912 BWTOYIDPQFNCOL-LJQANCHMSA-N 389.421 4.230 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N(C)C 23979265 NDLSLSNNPFIUSC-JOCHJYFZSA-N 391.515 4.088 0 40 GIAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccccc4)c23)C1 25394121 BQFJRKLYCJODEV-HNNXBMFYSA-N 395.528 4.441 0 40 GIAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(CN2CCCC2=O)cc1 25451883 VXCHLESHLHCRPF-UHFFFAOYSA-N 391.298 4.388 0 40 GIAB Cc1cc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(C(C)C)n1 27544988 BCIOAXGWZYWUKU-UHFFFAOYSA-N 378.442 4.249 0 40 GIAB O=S(=O)(c1cccc2cccnc12)N(Cc1ccccc1)c1ccccn1 28248242 JTUXCPVRGYDYAR-UHFFFAOYSA-N 375.453 4.025 0 40 GIAB CC(C)(C)c1ccc([C@@H](CNC(=O)COc2ccccc2)N2CCCC2)cc1 28288707 GPWFIZDHDQMRGM-JOCHJYFZSA-N 380.532 4.316 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(F)c(F)c1F 28783608 XSQFRNWVRUTGSQ-UHFFFAOYSA-N 399.390 4.336 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(OCc2cccnc2)cc1 32448719 KFXAYLBYDAZPQT-UHFFFAOYSA-N 398.466 4.119 0 40 GIAB CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC 32603668 IIGBMZSCOBURPX-UHFFFAOYSA-N 376.261 4.202 0 40 GIAB Cc1cc(NCCCc2nc3ccccc3s2)n2nc(C(F)(F)F)nc2n1 32803869 SCDSJWZLFUCBFA-UHFFFAOYSA-N 392.410 4.106 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)C1(c2cccc(F)c2)CCCC1 32902801 ZFPCNQOJWJNLRP-UHFFFAOYSA-N 377.463 4.199 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)c12 32903467 XFBBADJDIMLSBB-LBPRGKRZSA-N 390.399 4.377 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 32909410 NGTSCFWCPUQDBH-KRWDZBQOSA-N 398.462 4.316 0 40 GIAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1 32966522 JUYYCJHLCVZIRI-OXQOHEQNSA-N 384.545 4.212 0 40 GIAB C[C@@H](OCc1ccccc1)C(=O)NC[C@@H](c1cccc(Cl)c1)N1CCCC1 40089241 KOHGZBRGMGKVDC-UTKZUKDTSA-N 386.923 4.198 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(Cl)cc4s3)CC2=O)cc1 40159754 MKGZVZUZGOPUCD-GFCCVEGCSA-N 385.876 4.250 0 40 GIAB CCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)ccc12 49473514 ZWWDTSMVADJIOV-UHFFFAOYSA-N 376.334 4.241 0 40 GIAB C[C@@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc2c(c1)CC(=O)N2 53964065 JVMNJYHCIDISGZ-OAHLLOKOSA-N 396.450 4.011 0 40 GIAB Oc1ccc(-c2n[nH]cc2CN(Cc2ccccc2F)C[C@@H]2CCCO2)cc1 57811054 UHQXMABTDQHYDP-FQEVSTJZSA-N 381.451 4.103 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OCC 58183471 ZPGFHIGYFYLWQV-HOTGVXAUSA-N 386.492 4.098 0 40 GIAB CCCOc1ccc(CN(CCCN(C)C)C(=O)c2cccs2)cc1OC 60632259 UQPGNIJGBKISGU-UHFFFAOYSA-N 390.549 4.140 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(COc2ccccc2)o1 61973975 YFUGDAPAVDNRDU-UHFFFAOYSA-N 387.823 4.098 0 40 GIAB O=C(NC1CCCCCCC1)c1cc(=O)[nH]c2ccc(Br)cc12 71328467 BWGBEIRTJFFMIM-UHFFFAOYSA-N 377.282 4.133 0 40 GIAB Cc1ccc(-c2cc(NC(=O)c3ccc(=O)n(C)n3)nc(-c3ccccc3)c2)cc1 71798366 MOTSRMDYBNEGTR-UHFFFAOYSA-N 396.450 4.070 0 40 GIAB CC(C)n1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1 72191643 DQAXOZSNCJJZFR-UHFFFAOYSA-N 393.925 4.367 0 40 GIAB Cc1ccc2c([C@@H](O)CN3CCC[C@](O)(c4ccc(F)cc4)CC3)c(C)[nH]c2c1 72343231 IDAUMPJXIODEOO-LADGPHEKSA-N 396.506 4.331 0 40 GIAB COc1cc(N[C@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc(OC)c1 79111426 ATOCLTAJKXIISK-AWEZNQCLSA-N 389.883 4.466 0 40 GIAB CN(C)c1cccc([C@@H]2CCCN2C(=O)c2noc(-c3cc(F)ccc3F)n2)c1 83855365 ONBJJKTUQVDWDC-SFHVURJKSA-N 398.413 4.058 0 40 GIAB COc1cc2c(cc1OC)CC(=O)N(Cc1cccc(C(F)(F)F)c1)C=C2 95476853 IFJVXOZCIQJZQG-UHFFFAOYSA-N 377.362 4.278 0 40 GIAB N#Cc1cc([N+](=O)[O-])c(N)c(F)c1Nc1ccc(Br)cc1Cl 95629691 DOJJHUBFHLVKRT-UHFFFAOYSA-N 385.580 4.347 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3ccc(-n4cncn4)c(F)c3)sc2C)cc1 95961518 BOYHINUDCLPLGG-UHFFFAOYSA-N 393.447 4.399 0 40 GIAB CC1(C)CC(=O)N(CCCC(=O)N2CCc3ccccc3C2)c2ccccc21 96184049 OGZTWAGFUWBFNJ-UHFFFAOYSA-N 376.500 4.066 0 40 GIAB O=C(O)[C@@H]1[C@@H](C(=O)OC(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]2C=C[C@H]1C2 100980642 UGXIXZLBSIFVFE-LNMJFAINSA-N 384.378 4.120 0 40 GIAB COC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)Nc4ccccc4C(F)(F)F)(C3)C1)C2 101415574 BDBMJETWOHCXPM-IJKBLAIYSA-N 396.409 4.339 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 216416771 IKHVRDOWXKWNJX-MBNRZODZSA-N 396.556 4.033 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 216442671 SHHVNNDDPLRWOJ-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB O=C(c1ccc2ncsc2c1)N1CCS[C@@H](c2ccc3c(c2)OCO3)CC1 219174470 HTEDJAXBKKUREK-GOSISDBHSA-N 398.509 4.345 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 222409165 SWTHPSOGHBCNQN-QFIPXVFZSA-N 396.531 4.014 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223061384 VGILZQVHWJWRQV-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223706593 UOWWSPJCGGXUEC-DYESRHJHSA-N 384.495 4.090 0 40 GIAB COC[C@H](C)NC(=O)c1ccc(OC)c(COc2ccccc2C(C)(C)C)c1 224176543 WAJDNCICOYDXKA-INIZCTEOSA-N 385.504 4.336 0 40 GIAB CCN(c1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224353820 TYFZEGJRIBOFJA-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224668470 HOUFCAXNGNTXNQ-LJQANCHMSA-N 398.572 4.172 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224703337 IHNQGZJCBURHKU-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225091205 DHYHQRUWHFKYOL-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225092010 YXSLLDOBDJXTTD-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB Cc1cc(C)c2c(=O)ccn(CC(=O)Nc3cccc(Br)c3)c2c1 225754945 VBCKZBKYRJGJDV-UHFFFAOYSA-N 385.261 4.020 0 40 GIAB COc1cc(Cl)c2[nH]c(-c3cccc(I)c3)nc2c1 226343268 GIYVRQJUJBJOAL-UHFFFAOYSA-N 384.604 4.497 0 40 GIAB Cc1nn(CCNC(=O)CSc2ccc(F)cc2)c(C)c1-c1ccccc1 238856037 JYLOIHWHTJEBGP-UHFFFAOYSA-N 383.492 4.215 0 40 GIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3ncccc3C)o2)c1 257224114 FAJVWKJJJNRMJU-HXUWFJFHSA-N 391.471 4.345 0 40 GIAB Cc1ccc(CN2C[C@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@H]3C2)s1 306129571 IHCPDSURUBLFDO-PXNSSMCTSA-N 385.510 4.072 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1 408624476 XFBDUMNTTIUKJJ-UHFFFAOYSA-N 399.340 4.461 0 40 GIAB CCCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)c2ccccc21 409110591 FGDMOSCVVFAMAB-ZSOIEALJSA-N 386.245 4.475 0 40 GIAB O=C(Nc1cccc(COCCc2ccccc2)c1)N1CC[C@]2(CCCOC2)C1 494948408 SYGKYBMZTOFDIT-XMMPIXPASA-N 394.515 4.480 0 40 GIAB Cc1cc(NC(=O)N2[C@H]3CC[C@H]2c2cnc(C(C)(C)C)nc2C3)cc2n[nH]cc12 529039977 ADJNZVANWSPOGA-LIRRHRJNSA-N 390.491 4.253 0 40 GIAB CCc1ccc(-n2nc3cc(Br)c(N)c(Br)c3n2)cc1 575414999 FJNVQRSALITOST-UHFFFAOYSA-N 396.086 4.090 0 40 GIAB CCC[C@@H](C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccccn1 585080820 XDUGRPPHTIAXBV-GOSISDBHSA-N 387.474 4.024 0 40 GIAB CC(C)c1c(NC(=O)N[C@@H]2CCO[C@H]2c2ccncc2)cnn1-c1ccccc1 626537022 SUXFXKGWFWLAQX-NQIIRXRSSA-N 391.475 4.042 0 40 GIAB CCC(CC)C(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 642093134 QZBGPBSWQULFMP-UHFFFAOYSA-N 394.544 4.443 0 40 GIAB CC1(C)Cc2n[nH]cc2CN(C(=O)N[C@@H]2CCCOc3c(Cl)cccc32)C1 663189966 JXZZRMUSQWPDOU-MRXNPFEDSA-N 388.899 4.071 0 40 GIAB COc1cccc(-c2n[nH]cc2CN2CCC[C@H]2c2cccc3c2OCCO3)c1 678235247 PVKCKXCCWGHUTJ-FQEVSTJZSA-N 391.471 4.194 0 40 GIAB O=C(N1CCC(Oc2nncs2)CC1)C1(c2ccc(Cl)cc2)CCCC1 827661175 KKKVXEYHITUJAT-UHFFFAOYSA-N 391.924 4.073 0 40 GIAB CCOc1ncccc1C(=O)N1CCC[C@]12CN(c1ccc(F)cc1)C(C)(C)C2 1615125201 ZRNSIXOICCKSGX-QHCPKHFHSA-N 397.494 4.283 0 40 GIAB O=C(Nc1cccc2c1CN(C1CC1)C2)c1cccc(F)c1Br 1633289656 VBBJXPMCNGQCCZ-UHFFFAOYSA-N 375.241 4.319 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1C 892275 BOQQUWMEWAIVKN-UHFFFAOYSA-N 396.516 4.043 0 40 GIAB Cc1oc(CC(C)C)cc1C(=O)NCCNC(=O)c1cc(CC(C)C)oc1C 2065501 JPBBOZBGOJFQQC-UHFFFAOYSA-N 388.508 4.046 0 40 GIAB Cc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)NC2(CCCCC2)NC4=O)cc1 2205298 XLINVNVAHGPNHQ-AWEZNQCLSA-N 381.501 4.346 0 40 GIAB Cc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 2594700 ULMAOXACKYSGHV-HNNXBMFYSA-N 391.855 4.226 0 40 GIAB Cc1ccccc1OC[C@H](O)CN1CCC(c2nc3ccccc3s2)CC1 2631334 GLWSPULZWIRYTR-GOSISDBHSA-N 382.529 4.224 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=S)Nc1cccc(Cl)c1 3329563 RCDCZRLCCCGGFL-UHFFFAOYSA-N 383.851 4.276 0 40 GIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc2ccccc2o1 3431623 GLPZPMYEKWBPDO-UHFFFAOYSA-N 390.361 4.341 0 40 GIAB COc1ccc(NC(=S)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc1 4000043 GABBENKYOSCVRA-GMQQQROESA-N 397.588 4.287 0 40 GIAB biogenic COC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O 4194671 BOQOXQXVYPIRPC-UHFFFAOYSA-N 379.393 4.047 0 40 GIAB CCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCN(CC)C2 4223458 BREOGZRUQQYBCZ-BQYQJAHWSA-N 390.530 4.016 0 40 GIAB Cc1nn(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c(=O)c2ccccc12 4400751 BVUCLYJSUPHRQL-UHFFFAOYSA-N 383.407 4.243 0 40 GIAB aggregator CCOC(=O)c1ccc(N[C@H]2SC(=O)N(c3ccc(CC)cc3)C2=O)cc1 4514041 TZPWAFRIYAEOJV-KRWDZBQOSA-N 384.457 4.064 0 40 GIAB CCC(CC)c1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1 4815936 ULKOQOJASAVGGY-HNNXBMFYSA-N 386.521 4.050 0 40 GIAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@H](C)c1ccc(F)cc1 5017637 BRWFATZHPYGPEO-MNOVXSKESA-N 376.482 4.030 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Br)cc2C)cc1C 5235085 WFHGSDPHDDGUCX-UHFFFAOYSA-N 384.295 4.184 0 40 GIAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccco3)nc12 5265385 IAHCSGAOCRGYMU-UHFFFAOYSA-N 379.441 4.448 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccccc2F)c1=O 5270360 AJRFEJCPDBLLMV-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc4c(c2)OCO4)N3)C1 5274741 BZOXZGJVHGZOBZ-SGTLLEGYSA-N 384.501 4.482 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccnc2)N1Cc1ccccc1 5489977 KDVBHYAWTGPWFP-FQEVSTJZSA-N 386.382 4.073 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1 5499736 PZSVXJPPANMPBN-UHFFFAOYSA-N 390.871 4.488 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)NC2CCCCC2)cc1 5508206 NEQSCSITQBWHMZ-KRWDZBQOSA-N 393.483 4.220 0 40 GIAB COc1ccc(C(=O)CSc2nnc(NC3CCCCC3)s2)cc1OC 6077169 OPUVOUKQDVKILT-UHFFFAOYSA-N 393.534 4.275 0 40 GIAB C[C@H](OC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2c(=O)[nH]1 6371030 CVGNBBCMJXXGAP-AWEZNQCLSA-N 390.464 4.473 0 40 GIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(F)c1 6551217 MBXBJINTEFGCFB-UHFFFAOYSA-N 390.370 4.429 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 7763536 DZHGCXXWRJXEAT-ZDUSSCGKSA-N 384.530 4.311 0 40 GIAB O=C(NCc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8274037 AYDJSTKTQWEXCY-UHFFFAOYSA-N 395.890 4.096 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nccn2Cc2ccccc2)c1C 8725470 MOVOJJPRPLXJNK-MRXNPFEDSA-N 381.501 4.442 0 40 GIAB CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C)cc21 9872514 FCONTNIGFAPJKK-LJQANCHMSA-N 378.255 4.015 0 40 GIAB Cc1cc(C)c2nc(Nc3nc(-c4ccc(F)cc4)cc(=O)[nH]3)nc(C)c2c1 10157408 BHZNNYPBZUGZNN-UHFFFAOYSA-N 375.407 4.188 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1C 10337996 KPXQGPVVHWVPSS-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB Cc1cc(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1C(C)C 10444006 YFSUOCXDFRPQBH-UHFFFAOYSA-N 394.515 4.375 0 40 GIAB Cc1cccc(CSCC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1 11145940 QIKONYLEZARZHA-UHFFFAOYSA-N 394.496 4.390 0 40 GIAB O=C(CSc1nc(-c2ccc(Cl)cc2Cl)cs1)N1CCOCC1 12210661 VFKDYYAOPCODHX-UHFFFAOYSA-N 389.329 4.068 0 40 GIAB O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(CC2CCCCC2)C1)c1ccccn1 12365837 HSQJPNPEKMMZCD-UYAOXDASSA-N 398.576 4.302 0 40 GIAB C[C@@H]1CN(C[C@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@@H](C)O1 12421488 PIGXXTGSOQVEQT-LMMKCTJWSA-N 377.569 4.131 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 12535416 RNKUKWSOQSLZSU-UHFFFAOYSA-N 389.430 4.325 0 40 GIAB CCc1ccc([C@@H](CNC(=O)CCCc2c[nH]c3ccccc23)N(C)C)cc1 12793588 KVXLLMCOPDWISB-HSZRJFAPSA-N 377.532 4.472 0 40 GIAB COc1cccc(-c2nn(CN3CCC[C@H]3c3ccccc3)c(=S)n2C)c1 12813389 ASCHYXQHEBJXQM-IBGZPJMESA-N 380.517 4.421 0 40 GIAB CCCN(CCC)c1nc2ccccc2n([C@@H](C)C(=O)Nc2ccccc2)c1=O 12898689 CONHOYGJTKWHEG-KRWDZBQOSA-N 392.503 4.223 0 40 GIAB O=C(c1cnc2c(cnn2Cc2ccccc2)c1)N1CC=C(c2ccccc2)CC1 12924991 OHWVNGWULJKGEJ-UHFFFAOYSA-N 394.478 4.409 0 40 GIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccc2c(c1)OCO2)C1CCCC1 12995065 MIBJBZCBCKZMPM-UHFFFAOYSA-N 396.487 4.116 0 40 GIAB CNC(=O)c1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1 13040127 KDAXICVWUDOITA-UHFFFAOYSA-N 381.259 4.151 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(CC(=O)N(C)C)cc1 13715341 WXWBABFXMGCVEG-UHFFFAOYSA-N 376.456 4.122 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCC2)C1 13729052 AHAQCFCNLRCFKW-UHFFFAOYSA-N 390.487 4.055 0 40 GIAB O=C1OC(c2cccc(OC(F)F)c2)=N/C1=C\c1ccccc1OC(F)F 15216379 CRTZFYWXOGJUJX-LCYFTJDESA-N 381.281 4.234 0 40 GIAB COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccccc12 17845500 ROPLPYQBDPFYPM-UHFFFAOYSA-N 383.451 4.278 0 40 GIAB CC(C)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)CC[C@@H]21 19086108 LCLSOYUUGVSWJL-VABKMULXSA-N 380.507 4.298 0 40 GIAB C[C@H]1Cc2cc(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1 19498114 MAASJQQDZZNDRB-PKOBYXMFSA-N 397.490 4.399 0 40 GIAB CCN(C(=O)c1ccccc1)[C@@H]1CCO[C@H](c2ccc(CN(C)C(C)=O)cc2)C1 19712679 WEDOATOGFSIICC-PKTZIBPZSA-N 394.515 4.047 0 40 GIAB CC(C)c1csc(NC(=O)CC2CCN(C(=O)Cc3ccccc3)CC2)n1 19748859 AZNLSCCGVQCCTO-UHFFFAOYSA-N 385.533 4.076 0 40 GIAB CCN(CC)C[C@@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 19800669 ZVERHAHETQFXJU-FPOVZHCZSA-N 393.483 4.178 0 40 GIAB COc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)cc1OC 20633041 NWVPWQRQZFKUDF-KRWDZBQOSA-N 376.456 4.419 0 40 GIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)CCC(C)C 22512914 LRTJBCRLTFYZHV-PBHICJAKSA-N 384.973 4.132 0 40 GIAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)CCCn1cnc2ccccc2c1=O 23113929 HTIWOZGRBXUSSU-OAHLLOKOSA-N 383.879 4.050 0 40 GIAB C[C@@H](Nc1ccc2c(c1)CCC(=O)N2)C(=O)Nc1cc(Cl)ccc1Cl 27017880 XLUGJAWGRQRRNE-SNVBAGLBSA-N 378.259 4.317 0 40 GIAB COc1ccc(CNC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)cc1 27793028 YZIKGUFWANAKLD-UHFFFAOYSA-N 378.211 4.038 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(Br)cn1 27977247 VPAAAXJBKLFLOT-UHFFFAOYSA-N 399.292 4.218 0 40 GIAB O=C(NCCCn1cc(Br)cn1)Nc1ccc(Cl)cc1Cl 28228031 CNWSIMDKNXTSII-UHFFFAOYSA-N 392.084 4.164 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nc3cc(Cl)ccc3o1)C2 32073415 VSWIQMUIYJQUAK-MRXNPFEDSA-N 375.833 4.398 0 40 GIAB CCN(C(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12)[C@H](C)COC 32801682 QSNYEFQQTQVAJS-MRXNPFEDSA-N 378.472 4.407 0 40 GIAB CCn1c(SCc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 33534992 GEAUNAMSKJRFNB-INIZCTEOSA-N 380.517 4.390 0 40 GIAB CC(C)Cn1nnnc1SCc1nc(-c2ccccc2)c2ccccc2n1 37165086 UJEDCLWJQORYPU-UHFFFAOYSA-N 376.489 4.232 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1c(F)cccc1Cl 40074360 XCUGSSPDZJUGNK-UHFFFAOYSA-N 381.856 4.448 0 40 GIAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)c1ccc(F)cc1Cl 40132477 AJWPZFKJYPUBOE-LLVKDONJSA-N 398.812 4.097 0 40 GIAB CC(=O)c1ccc(NC(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 40139383 PCYABQLVYSPLMP-OAQYLSRUSA-N 387.439 4.391 0 40 GIAB O=C(Cn1ccc2ccc(Cl)cc21)Nc1nnc(Cc2ccccc2)s1 40268716 MIIWWGIGFFTYAQ-UHFFFAOYSA-N 382.876 4.376 0 40 GIAB CCN(Cc1cc(=O)[nH]c2c(C)cc(C)cc12)C(=O)Nc1ccc(F)cc1F 41076946 JYIQKRWZVFYUMA-UHFFFAOYSA-N 385.414 4.477 0 40 GIAB CCCN(Cc1cc(=O)[nH]c2c(OC)cccc12)C(=O)Nc1ccc(C)c(F)c1 41089909 JUJFQHLLCQCCOX-UHFFFAOYSA-N 397.450 4.428 0 40 GIAB C[C@H](CNC(=O)c1cc(-c2ccc(F)c(F)c2)on1)Oc1ccc(Cl)cc1 41155661 RQAHXUXEXPLZQR-LLVKDONJSA-N 392.789 4.471 0 40 GIAB O=C(CSCc1ccc(Cl)cc1)NCC1(c2ccccc2)CCOCC1 41407960 MVICCNBQMXZOEG-UHFFFAOYSA-N 389.948 4.438 0 40 GIAB O=C(NCc1noc(-c2ccsc2)n1)c1cccnc1Sc1ccccc1 58209214 FAVRLBYQQKKSLD-UHFFFAOYSA-N 394.481 4.274 0 40 GIAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 59351926 OVDWQTLNIRPHOI-CHWSQXEVSA-N 378.266 4.102 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1 64950756 RNLQJXSVLOKNFW-UHFFFAOYSA-N 397.544 4.429 0 40 GIAB Cc1ccc(N2CCN(c3nccn4nc(-c5ccccc5C)cc34)CC2)cc1 67285524 WELHMQNNJNDRAR-UHFFFAOYSA-N 383.499 4.340 0 40 GIAB CC(=O)OCCCCSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C 69326080 QSIQCQBTOKSWOS-UHFFFAOYSA-N 396.516 4.382 0 40 GIAB O=C(CN1CCC[C@@H]1c1cccc(Cc2ccccc2Cl)n1)N1CCCC1 72357652 YNUXBPQMEDDOIS-OAQYLSRUSA-N 383.923 4.085 0 40 GIAB O=C(c1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371226 JRUGVNQKBHURDO-QGZVFWFLSA-N 395.890 4.314 0 40 GIAB Cn1cc(-c2ccncc2)c([C@H]2CCCCN2C(=O)Cc2cccc(Cl)c2)n1 72390622 HVOOAPWWIWMVPC-HXUWFJFHSA-N 394.906 4.432 0 40 GIAB CCc1cccc(CC)c1NC(=N)SCc1nc2ccccc2c(=O)n1C 83825743 XHXZOVLKSHQGKF-UHFFFAOYSA-N 380.517 4.338 0 40 GIAB COc1ccc(C(=O)[C@H]2CCCN2C(=O)CCCc2c[nH]c3ccccc23)cc1 89438661 FJVMYRPJGYXZBN-JOCHJYFZSA-N 390.483 4.373 0 40 GIAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 95346076 QAVZKQOYKJVIKK-ZRBLBEILSA-N 398.462 4.355 0 40 GIAB CC(C)(C)Sc1ccc(NC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1 95446532 LVWTXYJVWHEUHW-UHFFFAOYSA-N 376.444 4.498 0 40 GIAB Cc1ccc(NC(=O)OC(C)(C)C)cc1OC(=O)c1nc(C)n2c1CCCC2 95455877 YFDWPCUGCBHAQG-UHFFFAOYSA-N 385.464 4.402 0 40 GIAB CCOc1cccc(C[C@@H]2C(=O)Nc3ccc(Br)cc32)c1OC 95481395 XSKTUFPWKPRYNU-AWEZNQCLSA-N 376.250 4.135 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)c1 95992934 NRZGVSFHRZVQTF-NWDGAFQWSA-N 395.684 4.026 0 40 GIAB COc1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1OC 96193815 OPPSOHONSDRBIJ-UHFFFAOYSA-N 378.413 4.283 0 40 GIAB O=C1CCc2cc(C(=O)Nc3ncccc3OCC3CCCCC3)c(F)cc2N1 97019036 NRYLHSNTLJXZQX-UHFFFAOYSA-N 397.450 4.317 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccccc2)C3)c1 100426180 UZWOCPDQWAGFEU-SFTDATJTSA-N 377.488 4.342 0 40 GIAB Cc1cc(-c2cnc(NC3CC3)nc2[C@H]2CC[C@H](CNC(=O)C(C)C)CC2)on1 100744278 ATQNHZMCMLMMRL-IYBDPMFKSA-N 397.523 4.060 0 40 GIAB CCc1ccc([C@H]2COCCN2C(=O)/C=C(\C)c2ccccc2OC(F)F)o1 104272143 DDXKEWPGAZYPHP-ABDJAZHISA-N 391.414 4.447 0 40 GIAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)o2)cc1 151456832 WPCPOVMBDUDQOS-UHFFFAOYSA-N 383.473 4.250 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 222481547 JUEDBUNZHNEDDZ-LJQANCHMSA-N 380.532 4.214 0 40 GIAB COc1ccc(-n2ccc([C@H]3[C@@H](c4ccccn4)N=C4S[C@@H](C)CN43)c2)cc1 222637545 XXXCVYINRMRJNP-RVHYNSKXSA-N 390.512 4.470 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222711877 UQFBCVJXSGUKAM-LJQANCHMSA-N 380.532 4.178 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCC1(c2ccccc2)CCOCC1 222990081 DUJFWCROBQXUBM-OAQYLSRUSA-N 381.516 4.325 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccccc1C 223133149 KCSZJGUEPHHMHO-FQEVSTJZSA-N 396.531 4.096 0 40 GIAB CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 223832398 MBLVMMWORMPBAZ-GFCCVEGCSA-N 398.322 4.060 0 40 GIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223915300 MEGYHEPHLDJPMG-LEWJYISDSA-N 391.544 4.146 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 224374603 UWWXWOJEGRADLP-MSOLQXFVSA-N 385.504 4.478 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(N3CCCC3)cc2)CC1 224926317 QLGQDJPXEOAULA-UHFFFAOYSA-N 377.532 4.446 0 40 GIAB CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)c(C)c1 224994002 QDCPDJCYNQEVKW-UHFFFAOYSA-N 393.530 4.109 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225729221 BMDRCCJJTKOGRT-NFAHFFEMSA-N 396.796 4.447 0 40 GIAB C[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)c1ccccc1 239412561 SVVQWTYCSSDGFR-CWFSZBLJSA-N 377.440 4.284 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N([C@H]1CCCN(C/C=C/c3ccco3)C1)CC2 253589003 FSMFKTXHTIZVEI-OUXAZZEQSA-N 396.531 4.394 0 40 GIAB Cc1cc(C)nc(Nc2cncc(C3CCN(CC4CCCCC4)CC3)n2)n1 257224991 FEJPCKMMCLABND-UHFFFAOYSA-N 380.540 4.387 0 40 GIAB CCOc1ccccc1-c1nc(SCC(=O)Nc2ccc(C)c(C)c2)n[nH]1 408526583 FCLZFWHEQLUFKM-UHFFFAOYSA-N 382.489 4.218 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)cc1 408625467 DNVLVYZBGWEFCI-UHFFFAOYSA-N 377.307 4.447 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 408711394 RIZSSNVSAADXID-FIKGOQFSSA-N 398.528 4.023 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(C)c3)N(C)C2=S)cc1 409037379 NIHYSFLUSYLGJN-AQTBWJFISA-N 382.485 4.007 0 40 GIAB CCc1nc(CCNC(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)sc1C 512145678 DOROHLAFWXSZAF-AWEZNQCLSA-N 389.487 4.321 0 40 GIAB Cc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccsc1 575616078 VRQRCOLBNFCNLE-UHFFFAOYSA-N 385.558 4.278 0 40 GIAB Cc1cnc(Nc2cccc([C@@H]3CCCN(Cc4cnn(C)c4C)C3)n2)s1 585262708 VHGXAARSUVMMSL-MRXNPFEDSA-N 382.537 4.012 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@@H](Cc2cccc(Nc3ccccn3)n2)C1 585291355 BLSSHXYPTHZTKC-DXRVJIQQSA-N 388.471 4.308 0 40 GIAB O=C(CSCc1cccc(Cl)c1)N1CC[C@H](c2ccccc2)[C@H](CO)C1 598200812 NVUCPIRMHMNKBW-AZUAARDMSA-N 389.948 4.198 0 40 GIAB COc1ccc(C2=NN(c3cccc(Cl)c3F)C(=O)CC2)c(OC)c1OC 634594665 CNEKPPKNSGDQOX-UHFFFAOYSA-N 392.814 4.036 0 40 GIAB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)NC1CC=CC1 675362733 VCFLJIKWLCCQDJ-UHFFFAOYSA-N 398.303 4.409 0 40 GIAB Cc1ccc([C@H](NC(=O)c2cc(O)nc3ccc(F)cc23)c2ccccn2)cc1 684243279 GGRRXVMKQAKQQM-QFIPXVFZSA-N 387.414 4.302 0 40 GIAB Cc1ccc2cc3c(N)c(C(=O)Nc4ccc5c(c4)OCCO5)sc3nc2c1 1342840 IDPIMRRZXKSAAG-UHFFFAOYSA-N 391.452 4.364 0 40 GIAB COc1ccc(CNC(=O)[C@H](OC(=O)c2cccs2)c2ccccc2F)cc1 1381270 VRXBJOJGDYATLX-LJQANCHMSA-N 399.443 4.110 0 40 GIAB Cc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc12 2093247 BHVWMZNPAKIUCW-UHFFFAOYSA-N 389.448 4.092 0 40 GIAB biogenic CCN(CC)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1 3229343 JOVLDDBLQKKSJQ-UHFFFAOYSA-N 377.492 4.056 0 40 GIAB C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3278557 OCGPURWVJAIYJK-OAHLLOKOSA-N 377.396 4.369 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1 3501320 MVQVKGOWEHZFHN-LJQANCHMSA-N 392.528 4.251 0 40 GIAB Cc1ccccc1N1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1cccs1 4070856 UQSLDWANSFMYCX-HSALFYBXSA-N 390.464 4.108 0 40 GIAB CCOC(=O)Nc1c(C(=O)Nc2ccc(OC)c(OC)c2)oc2ccccc12 4353980 JUSIXATVSLNRMQ-UHFFFAOYSA-N 384.388 4.271 0 40 GIAB CC(C)OCCCNC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 4700855 WKKYZRZDRRJCFR-UHFFFAOYSA-N 387.351 4.137 0 40 GIAB CCOc1cc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C)ccc1O 4909338 YORLIFXFCBWLPI-IBGZPJMESA-N 383.835 4.009 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(c2nc3ccccc3s2)C1 4967882 GGIGXRLDZYZKCJ-OAHLLOKOSA-N 385.920 4.483 0 40 GIAB O=C(O[C@@H](C(=O)NC1CCCCC1)c1ccccc1)C1=Cc2ccccc2OC1 4982302 CLGHAQSMBUXYIF-JOCHJYFZSA-N 391.467 4.196 0 40 GIAB O=c1nc(SCc2cccc(Cl)c2)c2c(n1Cc1ccncc1)CCC2 5264437 HFBCDURHGMAIPO-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB CC(=O)N[C@@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 5515558 XOGINIBFEOBXAM-VKHMYHEASA-N 379.454 4.384 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(Cc2ccccc2)CC1 5936162 LVEFABYKZNZCPG-UHFFFAOYSA-N 395.543 4.227 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2)NC(=S)N1 6044597 URVCCIIPRVBJSL-MRXNPFEDSA-N 391.418 4.137 0 40 GIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc2N1 6623477 JGOYMYPPQMVEKP-UHFFFAOYSA-N 394.452 4.164 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(C(C)C)no3)s2)c1 6651147 KRCHFGJMJDARMD-UHFFFAOYSA-N 389.506 4.432 0 40 GIAB CN(C)C(=O)[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 6843393 SMQZZVRUVOAJBN-IBGZPJMESA-N 392.528 4.125 0 40 GIAB COCCn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 7543223 AUDDAJIXAXHGHB-OAHLLOKOSA-N 383.879 4.165 0 40 GIAB COc1cccc(-c2cs/c(=N\c3ccc(C)cc3C)n2N2CCOCC2)c1 7572748 VJGHXQBYOBUKNX-FCQUAONHSA-N 395.528 4.043 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccc(Cl)cc2[nH]1 7738720 UJKKRPBBSJHQDZ-UHFFFAOYSA-N 391.880 4.313 0 40 GIAB O=C(/C=C/c1cc(Br)ccc1F)Oc1ccc(-c2nnco2)cc1 7779876 ZMLWTAQAJYNHGH-FPYGCLRLSA-N 389.180 4.257 0 40 GIAB COc1ccc(CN(C2CC2)S(=O)(=O)c2cccc(Cl)c2Cl)cc1 8058152 UGKUKWGSIWVTAH-UHFFFAOYSA-N 386.300 4.355 0 40 GIAB COc1ccc(-c2cnn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1OC 8569769 WVKDIHWCWYXCIB-UHFFFAOYSA-N 391.271 4.451 0 40 GIAB COc1ccc(Cc2nnc(SCCCOc3ccc(C=O)cc3)o2)cc1 8731664 KVFZGDSHWTULKJ-UHFFFAOYSA-N 384.457 4.043 0 40 GIAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1C)O[C@@H](C)C2 11233046 QKDHATWVEOXJGQ-ZDUSSCGKSA-N 375.852 4.388 0 40 GIAB COc1cc(NC(=O)C2(c3cccc(F)c3)CCCC2)ccc1N1CCCC1=O 11258182 AMTKFHXBYPRZEP-UHFFFAOYSA-N 396.462 4.412 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)[C@@H]1COc2ccccc2O1 11258820 KJNYXSAFQUPNRL-QFIPXVFZSA-N 389.455 4.004 0 40 GIAB CSCC[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)c1nnc2ccccn12 12230498 QJFUYUYNSINUOA-HNNXBMFYSA-N 389.912 4.307 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1OC 12538659 LTEJWCSBMVPBRL-UHFFFAOYSA-N 393.468 4.261 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 12811432 NOLBBTGHSFZHMT-JOCHJYFZSA-N 394.858 4.339 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1OC 12900969 QLJFDIFWIBKIJJ-QGZVFWFLSA-N 394.423 4.442 0 40 GIAB biogenic Cc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c1 13213353 WYAVRVPAZZYDDL-XZOQPEGZSA-N 393.450 4.194 0 40 GIAB Cc1ccccc1CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccco1)C3 13634333 YQUMWPUULJCHHZ-HNNXBMFYSA-N 390.468 4.231 0 40 GIAB O[C@H](COc1ccccc1)Cn1/c(=N/c2ccccc2)sc2ccccc21 13765049 GWDKNUAVCRXNSG-KYAFNBKBSA-N 376.481 4.375 0 40 GIAB Cc1cccc(OC[C@@H](O)Cn2c(COc3ccccc3)nc3ccccc32)c1 14287697 JXMZBFWOFRGRQS-IBGZPJMESA-N 388.467 4.364 0 40 GIAB O=C(OCc1ccc(F)cc1Br)c1cnn(Cc2ccccc2)c1 14801319 MIMZQPJUYPLLKD-UHFFFAOYSA-N 389.224 4.190 0 40 GIAB COc1ccc(CCNCc2ccc(-c3cccc(C(=O)O)c3C)o2)cc1OC 15083749 BUQJMXDNLLMWBA-UHFFFAOYSA-N 395.455 4.303 0 40 GIAB O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15414741 ZOFYYTAXULZTQC-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)s3)cc2)CC1 15915473 XNCILUHRIXOWTO-UHFFFAOYSA-N 398.937 4.074 0 40 GIAB CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1ccc(C)c(C)c1)c1ccc(F)cc1 19213699 YPBIFXMXVJCQFW-VXKWHMMOSA-N 382.479 4.374 0 40 GIAB O=C(CCc1ccccc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[nH]1 19370777 FKQPQMWZLLPRLF-IBGZPJMESA-N 393.512 4.185 0 40 GIAB CCC(CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1cc(N(C)C)nc(C)n1 19500244 MQDVCIUQHQRMDQ-FQEVSTJZSA-N 393.535 4.169 0 40 GIAB CCn1nc(C)c(-c2cc(C(=O)NCC3(c4ccccc4Cl)CC3)[nH]n2)c1C 19660949 RJIKMTQHWJLMCA-UHFFFAOYSA-N 397.910 4.025 0 40 GIAB CC1CCN(Cc2nc3cc(NC(=O)c4ccc(F)cc4)ccc3n2C)CC1 20893180 YDSCMMGIIQVQJQ-UHFFFAOYSA-N 380.467 4.197 0 40 GIAB CCCCOc1ccc([C@](C)(O)[C@H](CN2CCOCC2)c2ccccc2)cc1 21168479 IBGVOFQHCXCDAQ-RPWUZVMVSA-N 383.532 4.189 0 40 GIAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nncs1 21215797 YRUZQXVHXKILAU-UHFFFAOYSA-N 376.441 4.431 0 40 GIAB CC(C)Oc1ccc(CNS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 22531073 ACBSWPDRODJAPZ-UHFFFAOYSA-N 388.316 4.400 0 40 GIAB Cc1sc(NC(=O)CCNC(=O)C(C)(C)C)nc1-c1ccc(Cl)cc1 25047677 FPAHUQXWTUMYDC-UHFFFAOYSA-N 379.913 4.263 0 40 GIAB COc1cc(NC(=O)COc2ccc(Cl)c3c2C(=O)C[C@H]3C)cc(OC)c1 25595005 KCFMMWRERBILSH-LLVKDONJSA-N 389.835 4.065 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccccc2C)N2CCCCCC2)cc1 27741355 FYKUARNTNXVGLU-JOCHJYFZSA-N 380.532 4.416 0 40 GIAB O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)[C@@H]1C[C@@H]1c1ccccc1 27921157 VGFZEQNYLLLASX-RTBURBONSA-N 396.288 4.436 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Cl)c2C)cc1 28237733 DELVOEQDALTFNP-SNVBAGLBSA-N 375.778 4.462 0 40 GIAB Cc1cc2oc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c(C)c2cc1C 28287382 MLMUYNXQMLRRRO-SFHVURJKSA-N 398.528 4.223 0 40 GIAB CN(C)[C@H](CNC(=O)c1cc(=O)c2ccccc2o1)c1ccc(C(C)(C)C)cc1 28289784 GGLZGMNUFDLSHJ-LJQANCHMSA-N 392.499 4.123 0 40 GIAB COc1ccc(CN(Cc2nc(-c3cccc(C)c3)no2)C2CC2)c(OC)c1 29720863 VVOVTIZXFWHCAU-UHFFFAOYSA-N 379.460 4.227 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30869900 RCJFIQPVYGHDKJ-HXUWFJFHSA-N 386.923 4.463 0 40 GIAB Cc1noc2ncc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc12 30983682 WFZAEBLMBVWPPW-UHFFFAOYSA-N 378.413 4.097 0 40 GIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](c1ccccc1)C1CCCCC1 31799422 HXFQGUYRCSHFOH-HSZRJFAPSA-N 389.499 4.294 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3c(C)cccc3C)n2)cc1OC 33000108 IKPSMLBYQNVMMP-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB O=C(Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)NC1CC1 38489894 YLPWFNWPGLSNHP-UHFFFAOYSA-N 377.366 4.171 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1 38755337 TYGVHZGCYIUBJR-DEOSSOPVSA-N 386.495 4.351 0 40 GIAB CC[C@H](CNC(=O)Cc1csc(NC(=O)c2ccoc2C)n1)c1ccccc1 40131134 IAHQVOVLHRJYNG-OAHLLOKOSA-N 397.500 4.149 0 40 GIAB COc1ccc(-c2n[nH]c(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)n2)cc1 41108688 JYHHSMARWHRMKK-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB O=C(Nc1nccs1)C1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 44455261 VDWQCDNPQGNNCA-UHFFFAOYSA-N 398.410 4.045 0 40 GIAB COc1cccc(-c2nnc(S[C@H](C)c3nnc(C)o3)n2-c2ccccc2)c1 48187514 YGQARIBLSYPHDW-CYBMUJFWSA-N 393.472 4.488 0 40 GIAB CCOc1ccccc1-c1noc(-c2nnn(-c3cccc(SC)c3)c2C)n1 49001922 RUYBOWFFVIUGLP-UHFFFAOYSA-N 393.472 4.413 0 40 GIAB O=c1ccc(-c2nc(-c3ccc(F)cc3)no2)cn1Cc1cccc(Cl)c1 49007433 CEKWWQCUIWDGRL-UHFFFAOYSA-N 381.794 4.406 0 40 GIAB Cn1c2c(sc1=O)[C@@H](c1c(F)cccc1Cl)CC(=O)N2c1ccccc1 49548280 JZGLPOGCXRIJDU-GFCCVEGCSA-N 388.851 4.440 0 40 GIAB CCOc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1 57945385 VKMMTBYBFYYBEZ-RMKNXTFCSA-N 381.545 4.113 0 40 GIAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)C2(c3ccccc3)CCC2)C1 58307643 RGPSNVJBDQZFKI-SFHVURJKSA-N 384.907 4.165 0 40 GIAB CN(C(=O)CN1C(=O)CSc2ccccc21)c1ccccc1-c1ccccc1 64815523 MZPHYASOCCMECI-UHFFFAOYSA-N 388.492 4.455 0 40 GIAB COc1ccc(-c2noc(Cc3nnc(-c4cccc(Cl)c4)o3)n2)cc1F 65185568 JRICXXDMDHBFAQ-UHFFFAOYSA-N 386.770 4.179 0 40 GIAB CN(Cc1csc(-c2ccccc2)n1)C(=O)c1cccc([C@H]2CCNC2)c1 77341601 BMXWSSVOCJCPBM-IBGZPJMESA-N 377.513 4.159 0 40 GIAB COc1cc(OC)c(CNC(=O)c2ccc(-c3nc(C)cs3)cc2)c(OC)c1 84271373 XRSACCHKFTYIAQ-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB O=S(=O)(Nc1c(F)cccc1NC1CC1)c1ccc(Br)s1 95452393 QDVHSZJEUPIGSD-UHFFFAOYSA-N 391.287 4.025 0 40 GIAB Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc(OCc2cscn2)cc1 95964534 GYKUUMMZPAONKG-UHFFFAOYSA-N 390.468 4.469 0 40 GIAB CCc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1S(C)(=O)=O 95980162 GGZXLKLQZIKXMK-UHFFFAOYSA-N 392.527 4.090 0 40 GIAB O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCCC[C@@H]1c1ccccc1 96347288 KPNCUMMDKDQWFA-QGZVFWFLSA-N 389.480 4.277 0 40 GIAB C[C@@]1(c2ccccc2F)C[C@@H]1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 97162390 XTLDGBCQDRMMJH-UNMCSNQZSA-N 386.898 4.404 0 40 GIAB CCCn1c(=O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c(O)c2ccccc21 100534717 OYXVAMWCTRPWST-UHFFFAOYSA-N 390.361 4.388 0 40 GIAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1O 100902125 DTEURNFLCFXMBC-SJWGDGNFSA-N 375.515 4.193 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 102220691 KDYFTORGOBRCSV-VHHKXPHXSA-N 389.451 4.324 0 40 GIAB COc1ccc(-c2csc(C3=C(O)CN(C4CCCC4)C3=N)n2)cc1OC 102722493 DVTSUFLGMYPWFZ-UHFFFAOYSA-N 385.489 4.332 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 103041158 FRGNHGASDCLPTR-YHEJVBIMSA-N 377.440 4.130 0 40 GIAB O=C(Nc1ccccc1F)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 107101096 VBAJJYMAMJXKQU-UHFFFAOYSA-N 384.720 4.331 0 40 GIAB CCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3SC[C@@H](CC)N31)OCO2 222650782 IURPESXPDIBJPM-CAYVGHNUSA-N 397.500 4.188 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 222803373 PYSGYAHPAMCWGX-MOPGFXCFSA-N 393.468 4.032 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 223655925 VQVVRRKQQXSSLK-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224055635 FZLVTRYIKLMXJW-UHFFFAOYSA-N 396.597 4.081 0 40 GIAB CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 225119306 ZQWRLHFXKMKRRW-UHFFFAOYSA-N 393.480 4.371 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 225200077 DUAVFUYOPMXLFH-GOSISDBHSA-N 384.495 4.010 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccccc1 225461143 AVYIGGLKZIEGBR-SIKLNZKXSA-N 380.532 4.341 0 40 GIAB CC(C)n1cnc(S(=O)(=O)N2CCCC[C@H](c3ccc(Cl)cc3)C2)c1 225658772 QMRDYAIRANSAAM-INIZCTEOSA-N 381.929 4.076 0 40 GIAB C[C@H](O)c1ccc(CCNC(=O)c2cc(Br)ccc2Cl)s1 225687769 VPDQSPYXHVDFLR-VIFPVBQESA-N 388.714 4.190 0 40 GIAB O=C(CSc1ccc(F)cc1)N1CC[C@H](Oc2ccc3ccccc3n2)C1 225738538 SZYDCMMMJQXBRN-KRWDZBQOSA-N 382.460 4.146 0 40 GIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 240651503 AGARBPAUADOZIT-GFCCVEGCSA-N 397.689 4.316 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@@H](c4noc(-c5cccs5)n4)C3)oc12 244950782 FLMDMSKWOWTDQH-CYBMUJFWSA-N 395.440 4.183 0 40 GIAB COc1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 408609720 OMEDMLMZLXNGBX-UHFFFAOYSA-N 378.516 4.214 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc4cccnc34)CC2=O)cc1Cl 408674400 ZJCWTGBCBURPOD-OAHLLOKOSA-N 380.831 4.155 0 40 GIAB COc1ccc2ccccc2c1-c1cc(CN=c2[nH]c(C)nc3[nH]ccc23)on1 554471730 NVGKBLFCEQEFDX-UHFFFAOYSA-N 385.427 4.117 0 40 GIAB CCC[C@H](C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccccn1 585080821 XDUGRPPHTIAXBV-SFHVURJKSA-N 387.474 4.024 0 40 GIAB O=C(c1ccccc1O)N1CC2(CCOCC2)c2cc(-c3cccnc3)ccc21 585105676 BODFFRBCNILCHF-UHFFFAOYSA-N 386.451 4.163 0 40 GIAB CC(C)c1noc2nc(C3CC3)cc(C(=O)Nc3ccc4c(=O)[nH]ccc4c3)c12 617836201 QSSLJHADLJGTSP-UHFFFAOYSA-N 388.427 4.317 0 40 GIAB CC[C@@H](NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1)c1c(C)nn(C)c1C 623678655 UOLAKQQKCXELHS-QFBILLFUSA-N 390.478 4.355 0 40 GIAB COCc1ncc(C(=O)N=c2cc(-c3ccccc3)[nH]c3ccccc23)s1 673462955 JVOSSDCLSBUACY-UHFFFAOYSA-N 375.453 4.179 0 40 GIAB Cc1ccc(O)c(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 645452 UTXCHTONNHBYQL-UHFFFAOYSA-N 397.645 4.443 0 40 GIAB COc1ccc2nc(NC(=O)c3sc4nc(C)cc(C)c4c3N)sc2c1 920375 PDSQZZTWQYOBPO-UHFFFAOYSA-N 384.486 4.366 0 40 GIAB CCOC(=O)c1sc(C)c2c1N[C@](C)(c1cccc3ccccc13)NC2=O 1259707 NLHYTEJFSTUJRQ-NRFANRHFSA-N 380.469 4.415 0 40 GIAB CCN(C(=O)c1ccc(OC)c(OC)c1)c1nnc(-c2cccc(C)c2)s1 1345406 QVPYPOBTJOYGHL-UHFFFAOYSA-N 383.473 4.197 0 40 GIAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc2ccccc2c1 2207293 KRVFATZHGZYPSW-UHFFFAOYSA-N 388.427 4.401 0 40 GIAB Cc1nn2c(N3CCN(C)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2405032 NZQMGXGSRVUJLQ-UHFFFAOYSA-N 397.954 4.407 0 40 GIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc(C)c(C)c1C(N)=O 2790770 VUMGTMQZZNPVDT-UHFFFAOYSA-N 380.897 4.223 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)c1snnc1-c1ccccc1 3118872 UJQOFDNWWOZELK-UHFFFAOYSA-N 385.297 4.486 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 3293284 JLHCGSILDGNHSK-SOFGYWHQSA-N 379.262 4.495 0 40 GIAB Cc1ccc(C)c(SCc2cc(=O)n3cc(Br)ccc3n2)c1 3519515 GIFCLJGFPCAZJN-UHFFFAOYSA-N 375.291 4.366 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cc(=O)c4ccccc4o3)n2)cc1 4077623 NDJDFASWUZEZMI-UHFFFAOYSA-N 378.409 4.177 0 40 GIAB Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1 4392715 BWHUXVJNTFMKNV-UHFFFAOYSA-N 393.512 4.033 0 40 GIAB CCc1cccc(C)c1N(CCOC)C(=O)Cn1c(CC)nc2ccccc21 4426945 RHJTWWRNKYFGLE-UHFFFAOYSA-N 379.504 4.149 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1 4816479 PXLAAFISMXAJRG-SFTDATJTSA-N 390.487 4.400 0 40 GIAB CCc1ccc2nc3sc(C(=O)Nc4nnc(CC)s4)c(N)c3cc2c1 4848755 XWKGNOUKUBVIEF-UHFFFAOYSA-N 383.502 4.260 0 40 GIAB Cc1c(/C=C/C2=CCN(C)CC2)c2ccccc2n1CC(=O)N1CCCCC1 4933146 FXAYTKGRFUNDIT-ZHACJKMWSA-N 377.532 4.237 0 40 GIAB CCc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1 5137638 NJOPZXSGIUPSIY-UHFFFAOYSA-N 390.505 4.033 0 40 GIAB Cc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccccc3)sc2c1 5239554 QYPJUSXJSWKVJR-UHFFFAOYSA-N 385.558 4.292 0 40 GIAB CCSc1ccccc1C(=O)Nc1nnc(-c2cc(OC)cc(OC)c2)o1 5240824 GPFSCKBMOFHSHU-UHFFFAOYSA-N 385.445 4.118 0 40 GIAB CCOc1ccc(NC(=O)c2cccn(Cc3cc(C)ccc3C)c2=O)cc1 5270021 UWDIVUJYEFKRIV-UHFFFAOYSA-N 376.456 4.164 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1nc(C(C)(C)C)cs1 6580235 XGPNBDUIIAZVOA-UHFFFAOYSA-N 391.562 4.310 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2cccc(F)c2)cc1 6679285 ZVFKMGMRZHQTPN-YJYMSZOUSA-N 397.475 4.492 0 40 GIAB CSc1cccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 6887263 RAXMAXCNNVTBKP-UHFFFAOYSA-N 387.464 4.360 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1OC 6948109 HCULMERUIAPGCC-UHFFFAOYSA-N 396.516 4.018 0 40 GIAB Clc1ccc(CNCCCSc2nnnn2-c2ccccc2)c(Cl)c1 7541315 BWKGWMMNQZDBEF-UHFFFAOYSA-N 394.331 4.241 0 40 GIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1oc2ccccc2c1COC 7718419 JREKKPXDJZFTOR-UHFFFAOYSA-N 381.428 4.013 0 40 GIAB CCOc1ccc2oc(C(=O)Nc3ccccc3N3CCN(C)CC3)c(C)c2c1 7718889 DZTRQLNEYNWWEG-UHFFFAOYSA-N 393.487 4.144 0 40 GIAB COc1ccc(-c2nc(C(=O)NC[C@@H](C)c3ccccc3)cs2)cc1OC 7963151 HWTDIFHDHNAPTI-CQSZACIVSA-N 382.485 4.361 0 40 GIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)COc1ccc(F)cc1Br 7975956 IPMQDJPUZCZYMV-VIFPVBQESA-N 398.194 4.156 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cncc(Br)c2)c2ccccc2)cc1 7987014 PWORHDGIEYNTMK-IBGZPJMESA-N 397.272 4.372 0 40 GIAB COc1cc2c(cc1NC(=O)c1cnn(-c3ccccc3)n1)oc1ccccc12 8272758 QPOWPHSYIVHTJQ-UHFFFAOYSA-N 384.395 4.428 0 40 GIAB CCn1c(S[C@@H](C(N)=O)c2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 8748480 WDPOIFKOYXSUJH-OAHLLOKOSA-N 390.871 4.076 0 40 GIAB CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccco1 9113238 UBQSLRDCDVLITB-CQSZACIVSA-N 382.489 4.018 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9835115 VROBMCNQBZUPNU-MRXNPFEDSA-N 391.298 4.162 0 40 GIAB O=C([C@@H]1COc2ccccc2C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 10025368 XIMGYOSXCMUFSW-SJORKVTESA-N 378.497 4.254 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1ccccc1Br 10025395 DBUYVMJBGLVDRF-UHFFFAOYSA-N 379.323 4.242 0 40 GIAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1C 10313957 ZGAQPLXCDKZTCV-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB O=C(NCCc1cccc(Cl)c1)NCc1ccc(NC(=O)c2ccco2)cc1 11552107 MQWFGABWHQTGRL-UHFFFAOYSA-N 397.862 4.227 0 40 GIAB CCCCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 11565902 YKLAFKPWNRWCJO-UHFFFAOYSA-N 391.489 4.488 0 40 GIAB COc1ccc(C(=O)/N=c2/sc3c4ccccc4ccc3n2C)cc1OC 11852844 LFYRMWYUODAROL-QURGRASLSA-N 378.453 4.151 0 40 GIAB CC(C)(C)C1CCN(Cc2nc(-c3ccc(-c4ccncn4)cc3)no2)CC1 12219836 CEXSKVQIJJDULW-UHFFFAOYSA-N 377.492 4.452 0 40 GIAB O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1ccc(F)cc1Cl 12540239 HMIOHEXAHBHCQM-UHFFFAOYSA-N 379.796 4.434 0 40 GIAB COc1ccc(Br)c(C(=O)NCCCn2ccc3ccccc32)c1 12554604 UHMCMSAUHHXCMK-UHFFFAOYSA-N 387.277 4.233 0 40 GIAB Cc1cc(OCCCC(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1Cl 12629279 XQAXOCVNYHOZRL-OAQYLSRUSA-N 397.906 4.447 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccccc1OC(F)F)c1ccc(-n2ccnc2)cc1 12754720 HWANVYVMHPCGGQ-KUCQQTCKSA-N 383.398 4.364 0 40 GIAB CCN(CC)CCOc1ccccc1NC(=O)c1ccccc1Br 12784289 LJNSSEVJUUMMGH-UHFFFAOYSA-N 391.309 4.422 0 40 GIAB O=C(Nc1cccc2c1CCCC2)c1ccc(CS(=O)(=O)c2ccccc2)o1 12926082 MERXODQWFRNYOG-UHFFFAOYSA-N 395.480 4.385 0 40 GIAB Clc1ccccc1-c1nn2c(-c3cncc(Br)c3)nnc2s1 13691364 ABAAFLLXYQJQLC-UHFFFAOYSA-N 392.669 4.331 0 40 GIAB O=C1CSc2ccc(C(=O)Oc3ccc(C4SCCS4)cc3)cc2N1 15574655 ZYDCEPWPUZHUTL-UHFFFAOYSA-N 389.523 4.429 0 40 GIAB COC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@H]1c1ccccc1Cl 16494914 MMVMKVLTRRAVKA-INIZCTEOSA-N 376.865 4.115 0 40 GIAB O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1 16805061 HVSNYQQANCAZFS-DHDCSXOGSA-N 390.823 4.154 0 40 GIAB Cc1ccc(-n2nc(-c3cnn(C)c3C)cc2-c2cnn(C)c2C)cc1Cl 17077882 YELMVOXBNBUEFD-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB Cc1cccc(C)c1OC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 18244094 LLURHKPHZXDHHP-XMCHAPAWSA-N 391.467 4.448 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(Cc4cccnc4)C3)cc2n1 19522236 IHWPQZSOHPOGDN-HNNXBMFYSA-N 389.425 4.085 0 40 GIAB COc1cccc2ccc(CN3CC[C@H](c4nc(-c5cccs5)no4)C3)nc12 19568409 VXFQPCJUECEKSY-HNNXBMFYSA-N 392.484 4.344 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)cc2)n1 19659990 GVXCXXIMCRLIDJ-UHFFFAOYSA-N 389.434 4.125 0 40 GIAB CCCN1CCC[C@](O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1 19705281 SQLDVRGFAPMXJF-OAQYLSRUSA-N 390.549 4.123 0 40 GIAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccccc4)nc3C2)c(OC)c1 20102222 PFTBRNFUNVVUPQ-CQSZACIVSA-N 375.428 4.150 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1ccccc1F 20529985 WPVNQJBXFKEVRN-UHFFFAOYSA-N 385.386 4.244 0 40 GIAB CSc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ncccn2)cc1 20735328 XVNVPAYFGGKVNK-INIZCTEOSA-N 383.502 4.117 0 40 GIAB C[C@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22460307 YLTYJVFHPDGBNI-RXVVDRJESA-N 399.604 4.158 0 40 GIAB CCOC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1Cl 22523909 DFHQOUZINBUXKD-UHFFFAOYSA-N 391.851 4.323 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N[C@H](C)c1cc(C)c(C)cc1C)cn2C 22606087 QBRDDGDTCHQQEG-QGZVFWFLSA-N 392.499 4.353 0 40 GIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1cc(Br)ccc1F 22739510 HVNDEVALZGWNOO-UHFFFAOYSA-N 392.253 4.283 0 40 GIAB O=C(c1ccoc1)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1 23112218 GSOBJIBRZJSPTF-LPHOPBHVSA-N 386.879 4.149 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 24067266 IUMHEGUXAVLUJZ-UONOGXRCSA-N 375.852 4.064 0 40 GIAB CC(C)c1ccc([C@H](NC(=O)Cn2ncc3ccccc3c2=O)C(C)C)cc1 24752192 LMGKNHGTEAEGFT-JOCHJYFZSA-N 377.488 4.033 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(-c2ccccc2)nc1C 25193763 FJRHFBKQHMBYRK-UHFFFAOYSA-N 386.451 4.437 0 40 GIAB COc1ccccc1-c1csc(NC(=O)c2cncc(Br)c2)n1 27757265 VFMJEVWBZQLAKB-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 29768461 HYFHJNDZILAAKK-IRXDYDNUSA-N 398.528 4.023 0 40 GIAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1n[nH]c(=O)c2ccccc12 31335442 HMUXWFMGRLLMPD-JTQLQIEISA-N 376.243 4.063 0 40 GIAB COc1ccc(-n2c(SCC(F)(F)F)nc3ccccc3c2=O)cc1OC 32778347 NQCCUVAKWYWAJS-UHFFFAOYSA-N 396.390 4.057 0 40 GIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cccc(C)n1 32909314 QLSLLORGKPIUQB-UHFFFAOYSA-N 380.275 4.188 0 40 GIAB CCc1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 35648396 OXUCVRLBKMPSJX-CLEQQJOVSA-N 397.521 4.146 0 40 GIAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCC(c2nc3ccccc3o2)CC1 35673107 DLSOWFDIBJELOT-UHFFFAOYSA-N 396.512 4.275 0 40 GIAB Cc1nc(CSCC(=O)Nc2cccc(CN3CCCCC3)c2)cs1 36398571 BERMJMLHSTVXNX-UHFFFAOYSA-N 375.563 4.309 0 40 GIAB O=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccc2nsnc2c1 38715147 XNKNEPNKOUJUON-UHFFFAOYSA-N 388.408 4.302 0 40 GIAB COc1ccc(Cc2cnc(NC(=O)c3oc4c(c3C)C(=O)CCC4)s2)cc1 40132654 QNMBKYXFVQSGSA-UHFFFAOYSA-N 396.468 4.415 0 40 GIAB C[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccc(F)cc1 57477221 VFFVLFGHOFNCAF-LLVKDONJSA-N 388.240 4.469 0 40 GIAB COc1ccc(CN(Cc2cncn2Cc2ccccc2)C[C@H]2CCCO2)cc1 57811328 NLLMYRKOOGQSLH-XMMPIXPASA-N 391.515 4.121 0 40 GIAB Cc1ccccc1-c1cc(NC(=O)c2cnsn2)n(Cc2ccccc2)n1 58406885 NPFSAOCMIUYCTA-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB FC(F)(F)c1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3cccnc3)n2)cc1 67898584 LPMMBTSQUXPOFL-SFHVURJKSA-N 388.393 4.064 0 40 GIAB biogenic,in-vitro COc1cccc(-c2nccnc2[C@H]2CCCN(CCOc3ccccc3)C2)c1 72358892 XHRYQRSKIATBFQ-FQEVSTJZSA-N 389.499 4.411 0 40 GIAB Cc1nc([C@H]2CCCN2C2CCCC2)nc2c1CCCN2Cc1ccccn1 72373793 CRSFJHTWOOKBLL-OAQYLSRUSA-N 377.536 4.212 0 40 GIAB Cc1cc(C(=O)N(C)[C@H]2CCCC[C@@H]2N(C)C(=O)c2cc(C)oc2C)c(C)o1 95436611 BXWVZXHUZRBLDQ-PMACEKPBSA-N 386.492 4.262 0 40 GIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482405 YXUIJYQRSXZPCU-QGZVFWFLSA-N 399.878 4.481 0 40 GIAB COc1cccc(-c2ccc3c([C@@H]4CCCN4C(=O)c4ccccc4)nnn3c2)c1 96267912 PGTNMVRRYONKPC-NRFANRHFSA-N 398.466 4.382 0 40 GIAB COc1ccc(CN2CCOC[C@H]2c2nc(-c3cccc(Cl)c3)c[nH]2)cc1 96296205 PBBSKKCHXCQLDB-FQEVSTJZSA-N 383.879 4.312 0 40 GIAB biogenic,in-vitro O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccccc1Cl 100744143 QLTXQCHGRKIVHF-BIPCEHGGSA-N 395.842 4.095 0 40 GIAB COc1ccc(C2=C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1OC 101025878 LMMOHUCADDAFKP-HNNXBMFYSA-N 386.814 4.144 0 40 GIAB CCCCN(CC)C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354213 NKQIOKOEIKOXLD-UHFFFAOYSA-N 377.488 4.193 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccccc2F)c1[C@H]1C(=O)Nc2ccc(F)cc21 101618485 QZSKFHJMAHYBMM-KRWDZBQOSA-N 382.366 4.139 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C)c4C)c3)C(=O)[C@H]2C1 102554033 RKKNHKGQYSVHOI-PMACEKPBSA-N 388.467 4.401 0 40 GIAB Fc1ccc(-c2noc(CNc3cc4c(cc3Cl)OCCO4)n2)cc1F 131452559 OLDLKQMHUQYGCF-UHFFFAOYSA-N 379.750 4.052 0 40 GIAB Cc1ccc(C(C)C)c(OC(C)(C)C(=O)Nc2cccc(-n3nnnc3C)c2)c1 141552726 NRNDJPWRFCGPMF-UHFFFAOYSA-N 393.491 4.199 0 40 GIAB CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 205617982 KRQJCXRUCRRQHH-QNGOZBTKSA-N 390.439 4.396 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(CN3CCCC3=O)cc1)CC(C)(C)O2 219231499 ZVCCBHNIXOZMNZ-FQEVSTJZSA-N 392.499 4.150 0 40 GIAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCCCc1ccc(F)cc1 219466485 NESAALGZSALEBH-UHFFFAOYSA-N 390.458 4.468 0 40 GIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(Cl)c3)c2)CC1 219993435 VCIUFZLUHZMBRP-UHFFFAOYSA-N 392.908 4.013 0 40 GIAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558916 FZLGLRUFLWDLKT-SFHVURJKSA-N 394.924 4.140 0 40 GIAB C[C@@H](NC(=O)CSCc1ccccc1Cl)c1ccc2c(c1)OCCO2 222655990 AJNBXZGKQLXPTB-CYBMUJFWSA-N 377.893 4.222 0 40 GIAB CCCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccccc1 222767895 SHPNVMMUMYVYRZ-HXUWFJFHSA-N 380.532 4.343 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223531011 ORJKKMVFMLMTJC-VQTJNVASSA-N 391.544 4.206 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223679770 AGOFQQPAIVEVFZ-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 224352242 ATEPFJWOZDNOJD-JOCHJYFZSA-N 392.499 4.488 0 40 GIAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 224637846 PZYMGCNFTSLSMI-QGZVFWFLSA-N 386.923 4.133 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225232905 OPHWKEFMNDDXAC-RTBURBONSA-N 398.522 4.317 0 40 GIAB S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Br)c(Cl)c1 225376921 AIADZDNEIGBVTJ-UHFFFAOYSA-N 399.697 4.318 0 40 GIAB CCCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCC[C@H]1C 226277110 XPHMHLUFVIWBDY-CYBMUJFWSA-N 386.414 4.157 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CCCN(Cc3cccs3)C1)CC2 253589136 QESXOWMXSPGDCV-AEFFLSMTSA-N 386.561 4.349 0 40 GIAB CCn1cc(CN2CCO[C@H](c3cc(Cc4ccccc4)cc(C)n3)C2)c(C)n1 257273385 NGIZJQXJSJDGBE-DEOSSOPVSA-N 390.531 4.079 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)c3ccccc3F)CC2)on1 257339073 ZACCAGGXZUDJLQ-WKILWMFISA-N 396.466 4.226 0 40 GIAB CCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Cl 408791059 VKEAYTPDPFKMPS-ZDLGFXPLSA-N 384.888 4.126 0 40 GIAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)N1 409039301 CJDMLRYNWCXTRV-VGOFMYFVSA-N 397.645 4.406 0 40 GIAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3O)[C@](O)(C(F)(F)F)[C@H]2C1 409362871 HDHGHFIGWDRNCJ-SPKLELGKSA-N 398.425 4.307 0 40 GIAB Fc1ccc(-c2noc(-c3[nH]nnc3-c3ccccc3)n2)c(C(F)(F)F)c1 508020980 KAANYVPEXXQNJK-UHFFFAOYSA-N 375.285 4.347 0 40 GIAB C[C@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC2(CCOCC2)O1 509503765 FQUAQJVCKJNBSN-SFHVURJKSA-N 389.511 4.115 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCCC[C@@H]1CS(C)(=O)=O 579558066 RKXCNUKMZINLED-LJQANCHMSA-N 386.517 4.093 0 40 GIAB Cc1ccc2nc(COC(=O)[C@@H](C)c3cccc(CC(C)C)c3)cc(=O)n2c1 1124890517 TZMKYLKDPAKYIB-KRWDZBQOSA-N 378.472 4.048 0 40 GIAB CN1CCC[C@H](c2nnc3sc(-c4ccc(-c5ccccc5)cc4)nn23)C1 1505838456 QWRKVQYHCPCKAE-SFHVURJKSA-N 375.501 4.329 0 40 GIAB CCCOc1ccc(S(=O)(=O)NCc2cc(-c3ccco3)cs2)cc1 1775969017 SRWRMTGDIFIXAW-UHFFFAOYSA-N 377.487 4.275 0 40 GIAB O=C(O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865751 KTHZXXAWCVRFKJ-CAHLUQPWSA-N 396.188 4.066 0 40 GIAB Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccccc3)c3ccccc23)n1 1366864 PSHHDWCGOVWLBO-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2C(F)(F)F)n2ncnc2N1 1418585 AVRSFXHXGIINBM-KRWDZBQOSA-N 399.376 4.225 0 40 GIAB Cc1sc2ncn(Cc3ccc(C(=O)O)cc3)c(=O)c2c1-c1ccc(F)cc1 1942725 JBQXOFADWHESLO-UHFFFAOYSA-N 394.427 4.319 0 40 GIAB Cc1ccc(-n2ncc3c2ncn2c(CCc4ccccc4)nnc32)cc1Cl 2342158 ZXPCWVSYDGIMOX-UHFFFAOYSA-N 388.862 4.210 0 40 GIAB Clc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(Cl)c1 2389098 MJZLDEZRDRHERR-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1F 2658502 UBJVXSUROFKVFA-UHFFFAOYSA-N 382.366 4.478 0 40 GIAB O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccc2ccccc12 2711754 PYRVWYLQFLZIRR-UHFFFAOYSA-N 382.510 4.134 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2oc(-c3ccccc3Cl)cc2C)n1 3655998 FCJZQDMSKUNMSK-UHFFFAOYSA-N 375.837 4.144 0 40 GIAB COc1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 4120148 VKWRADBKOISNOT-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB CCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1 4325594 FDJZGDNYEYZIRD-INIZCTEOSA-N 383.444 4.009 0 40 GIAB CC(=O)c1cccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)c1 4778756 RFOCKQTWMKYBNM-UHFFFAOYSA-N 379.272 4.464 0 40 GIAB Cc1ccc(Cn2c(N)c(C(=O)OCC(C)C)c3nc4ccccc4nc32)cc1 5066092 XOHKTSSMNXAQKE-UHFFFAOYSA-N 388.471 4.336 0 40 GIAB Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)s1 5150063 GTYRXEMBICQCFR-UHFFFAOYSA-N 379.865 4.163 0 40 GIAB COCCCn1c(-c2cccc(Br)c2)nc2nc3ccccc3nc21 5151556 VSRSPWPYECARRE-UHFFFAOYSA-N 397.276 4.446 0 40 GIAB C[C@H]1[C@@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5677601 KPMDSZXPMPJSNB-WQRJOSILSA-N 377.234 4.047 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2s1 6113130 FEUGNTWIKJVIOV-UHFFFAOYSA-N 375.833 4.359 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(C(C)C)cc1 6206014 YIIJOXNYCFTLNE-HXUWFJFHSA-N 380.513 4.303 0 40 GIAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@H]1COc2ccccc2O1 6236418 DOSGZKHWHVSVDA-CQSZACIVSA-N 383.625 4.156 0 40 GIAB Cc1ccnc(NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)c1 6719350 HXPLBZOHWKYOOC-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB COc1cc(C(=O)N(Cc2ccco2)Cc2ccc(C)o2)cc(OC)c1OC 6747398 NBYPWYNOQYUKSN-UHFFFAOYSA-N 385.416 4.049 0 40 GIAB CCc1cccc(-n2nnc(C(=O)Nc3ccc(Br)cc3)c2C)c1 6816314 FZSLABCXGGKEHU-UHFFFAOYSA-N 385.265 4.153 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CC=C(c2ccccc2)CC1 7290412 YWAFTFLQVDAREX-UHFFFAOYSA-N 395.459 4.284 0 40 GIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(Br)c1 7382045 QQIVSUDSFVYLQP-UHFFFAOYSA-N 378.314 4.490 0 40 GIAB COC(=O)c1cc2ccccc2cc1OCC(=O)N[C@@H]1CCCc2ccccc21 7985559 PPGVEZALJRVLAZ-OAQYLSRUSA-N 389.451 4.199 0 40 GIAB COc1ccc(-c2nc(CSc3nnnn3-c3cccc(F)c3)cs2)cc1 8193663 PSWUKEBSJFTTKI-UHFFFAOYSA-N 399.476 4.226 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@@H]2C1 8472393 OVLSFNLUPFXUTB-WOJBJXKFSA-N 388.467 4.401 0 40 GIAB COc1cccc(CN(C(=O)Nc2ccccc2)c2nnc3n2CCCCC3)c1 8494650 GGFLVINRIJQWNL-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB Cc1ccc(CNC(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 8533040 GWLXNRXPWBGACN-QGZVFWFLSA-N 393.556 4.489 0 40 GIAB CCn1c(SCCCOc2ccc(C(=O)O)cc2)nnc1-c1ccccc1 8731797 SWXSKNAKLSNBPD-UHFFFAOYSA-N 383.473 4.224 0 40 GIAB CN(C)C(=O)[C@@H](OC(=O)c1cccnc1Sc1ccccc1)c1ccccc1 9534850 SSEJCGMGLFMYNX-IBGZPJMESA-N 392.480 4.219 0 40 GIAB Cc1ccc2nc(CSc3nnc(NCCc4ccccc4)s3)cn2c1 9834281 PPBNAEGXTOKCCB-UHFFFAOYSA-N 381.530 4.441 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Cl)c1 9903418 PVIWYUKMQFYTLH-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2C)cc1 10331325 KQPLFSKPDCSPMW-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB O=C1Nc2ccc(S(=O)(=O)Oc3cc(Cl)ccc3Cl)c3cccc1c23 11691611 ZEICGFDRABECJJ-UHFFFAOYSA-N 394.235 4.480 0 40 GIAB O=c1oc2ccccc2n1[C@H]1CCCN(Cc2ccc(Br)s2)C1 12119219 NYEHTWRMLIFJCX-LBPRGKRZSA-N 393.306 4.256 0 40 GIAB COc1ccccc1-c1cc(C(=O)N[C@H](c2ccccc2)c2cccnc2)no1 12148276 QAPVLTVQDWIBQV-JOCHJYFZSA-N 385.423 4.265 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)N[C@H](C)c3ccc4c(c3)CCC4)n2)c1 12194926 SAQZGVJJKGYFSH-MRXNPFEDSA-N 375.472 4.344 0 40 GIAB O=C(NCc1nc(-c2ccccc2)no1)C(c1cccs1)c1cccs1 12202576 LCOQUULOOGUXNP-UHFFFAOYSA-N 381.482 4.308 0 40 GIAB O[C@H]1CC2(CCN(C[C@H](O)c3ccc4ccccc4c3)CC2)Oc2ccccc21 12293577 GOQSFCPKIPESES-GOTSBHOMSA-N 389.495 4.224 0 40 GIAB CC[C@@H](CN1CCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(Cl)cc1 12362775 OKYBAYHMFJGHKB-KRWDZBQOSA-N 391.968 4.305 0 40 GIAB CC(=O)Nc1cccc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)c1 12396735 CFULDIJTXSXUTQ-UHFFFAOYSA-N 385.514 4.111 0 40 GIAB C=Cc1ccc(COC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1 12415558 HBPJIMQGQOHGCS-UHFFFAOYSA-N 398.260 4.338 0 40 GIAB COc1ccc(/C=C(/C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)cc1O 12528710 GAXKZLPFQXDXNA-QGOAFFKASA-N 399.450 4.134 0 40 GIAB C[C@@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccc(F)cc1F 12770419 ZDNCEGLXTRYNJV-GFCCVEGCSA-N 385.389 4.269 0 40 GIAB O=S(=O)(c1ccc(F)cc1)N1CCCC[C@H]1c1nc2ccccc2s1 12809609 NBKOAXCJCWMTPS-INIZCTEOSA-N 376.478 4.351 0 40 GIAB Cc1nc(C(=O)N(C)Cc2cccc(Cl)c2Cl)nn1-c1ccc(F)cc1 12876899 HXFXXCOYCHWZOM-UHFFFAOYSA-N 393.249 4.294 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N[C@@H](C)c3cccc4ccccc34)CC2=O)c1 12933037 QCXSEDOXJNSNGD-FUHWJXTLSA-N 388.467 4.079 0 40 GIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(C(C)(C)C)cc1 12976894 WCRSGTKLDFBRST-QGZVFWFLSA-N 391.519 4.196 0 40 GIAB C[C@H]1C[C@@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1 13563206 BPXSPJWBFHJQIQ-GASCZTMLSA-N 393.478 4.294 0 40 GIAB CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc2c1CCN(CC)C2 14094940 LHOUUUGOWBLWNZ-UHFFFAOYSA-N 391.468 4.086 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@H]1CCOc2ccccc21 14857364 BRRKCEZEUHAGOX-KRWDZBQOSA-N 398.459 4.423 0 40 GIAB O=C(CNC(=O)C1CCCCC1)NCCC(c1ccccc1)c1ccccc1 16640801 XMYZTSWGYUSLSJ-UHFFFAOYSA-N 378.516 4.021 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1 17078641 LJRRRWYKGWPYAD-UHFFFAOYSA-N 385.261 4.472 0 40 GIAB CCn1c(/C(Cl)=C/c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 18064500 BPTVMXZVLVHFSB-UVTDQMKNSA-N 395.937 4.105 0 40 GIAB Cn1ccnc1-c1nc(NCc2ccccn2)ncc1-c1ccc(Cl)cc1 19291721 UZEGJHDWABTEDJ-UHFFFAOYSA-N 376.851 4.205 0 40 GIAB COc1ccc(Cc2ccc([C@H]3CN(CCc4ccccc4)CCO3)nc2)cc1 19692861 ZKIMMJVAFRFEAJ-RUZDIDTESA-N 388.511 4.297 0 40 GIAB CCN(C(=O)c1cc2cc(OC)ccc2o1)[C@@H]1CN(C(C)=O)C2(CCCCC2)C1 19704189 ZWUUOADTYWQKEZ-SFHVURJKSA-N 398.503 4.227 0 40 GIAB CCCN1CCc2cc(-c3cncn3[C@H](C)Cc3c(C)nn(C)c3C)ccc21 19719556 QQZSJEGQRFUIEG-MRXNPFEDSA-N 377.536 4.477 0 40 GIAB CCc1c(C(=O)Nc2ccc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1 19911247 DTXBWXNEWFCJJM-UHFFFAOYSA-N 386.402 4.300 0 40 GIAB CCOc1ccccc1C(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 22298762 BJCRASVRYJQHLK-INIZCTEOSA-N 395.528 4.214 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cccc(C(F)(F)F)c1)N1CCCC1 22679731 QBZJIQNAGBTBFU-GOSISDBHSA-N 392.421 4.281 0 40 GIAB CC[C@@H](C)N(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 22964530 SXZZRIRLGGARLA-UTKZUKDTSA-N 380.488 4.245 0 40 GIAB O=C(C1CCCC1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 23057470 LIXHDXXZJYZPNP-UHFFFAOYSA-N 392.528 4.197 0 40 GIAB Cc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCC2)cc1 27793084 FHFOEMMVJZZRTP-OAQYLSRUSA-N 386.923 4.289 0 40 GIAB CN(C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O)c1ccccc1 28294377 NVROJORCSUSXTC-BBITVKMKSA-N 383.447 4.257 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1Cl 32624491 MYKMXTNGVQVECL-SECBINFHSA-N 395.242 4.364 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1=O)c1cc2c(s1)CCCCCC2 32787510 PVOKQOUFIHHCLO-UHFFFAOYSA-N 396.556 4.460 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)cc1 33089182 MAFGQKUYBKCQET-GFCCVEGCSA-N 397.272 4.442 0 40 GIAB Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(N)=O)cc1 35144142 XXCVOIAUWZHGTP-XDHOZWIPSA-N 393.512 4.081 0 40 GIAB O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)CCC2=O)cc1 39476947 WXTOIJOLOURKKO-UHFFFAOYSA-N 378.211 4.004 0 40 GIAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccc3cccnc23)cs1 40130339 MQBZEAJUWLEFBF-UHFFFAOYSA-N 392.440 4.026 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)N3CCCCc4ccccc43)n2)cc1 40133898 ZTMWNJRMRKBUSN-UHFFFAOYSA-N 391.471 4.437 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 44842917 BNRDWTVRYOXMIW-KGLIPLIRSA-N 375.490 4.070 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1)N1CCCc2cc(Br)ccc21 48287615 PTBLTOIMRFYBKP-UHFFFAOYSA-N 385.183 4.456 0 40 GIAB Cc1ccc(OC2CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1C 53016262 SRFFVVYUVXFJLB-KRWDZBQOSA-N 377.488 4.144 0 40 GIAB Cc1[nH]c2ccc(CNC(=O)c3ccc(N4CCCCCC4)nc3)cc2c1C 65118409 XKBXWTLJCCACBP-UHFFFAOYSA-N 376.504 4.490 0 40 GIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(C)c3)n2)cc1 67257573 NDGPJVAPZYYGPV-UHFFFAOYSA-N 379.485 4.500 0 40 GIAB O=C(c1cnccn1)N1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 72349224 APGPUBXPFPDOOL-KRWDZBQOSA-N 392.890 4.136 0 40 GIAB CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1ccccc1C 82086739 VRFLGUPWALIDKC-NRFANRHFSA-N 377.488 4.497 0 40 GIAB O=c1nc(SCc2cnoc2-c2ccco2)[nH]c2sc3c(c12)CCCC3 95435883 GQSAKSUDNPKICV-UHFFFAOYSA-N 385.470 4.404 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21)NCC1CC1 96052681 YSOSIWXTARBOEA-OAQYLSRUSA-N 389.543 4.019 0 40 GIAB O=C(c1ccc(Cl)s1)N1[C@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 96104145 FPLOQDGHQIWQPZ-NNQSOWQGSA-N 395.933 4.011 0 40 GIAB COc1ccc(-c2cnn3c(=N)c(-c4ccc(Cl)cc4)c[nH]c23)cc1OC 105884558 QEMXCVFIRSSSDK-UHFFFAOYSA-N 380.835 4.146 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)c1 136689340 TYJRZTUVUXLGDJ-HBGVWJBISA-N 388.467 4.257 0 40 GIAB O=C(Nc1cccc2ccccc12)c1cccc(N2CCCCS2(=O)=O)c1 222550859 PAAGXHAXFMAKFK-UHFFFAOYSA-N 380.469 4.022 0 40 GIAB C[C@@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)CCC2 223158135 RWUUEUXFXVKYPO-GFCCVEGCSA-N 391.252 4.271 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)Cc2ccccc2F)c2ccccc2O1 223790925 SJEVIRPISWBHCG-GOSISDBHSA-N 377.481 4.328 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(F)c(F)c2)c(Cl)c1Cl 224627858 FLGKYLSVXOITPU-UHFFFAOYSA-N 382.215 4.105 0 40 GIAB O=C(Nc1cc(-c2cccs2)no1)c1cc(OCc2ccccc2)ncn1 225534425 SLWVGYFDBIFQHM-UHFFFAOYSA-N 378.413 4.024 0 40 GIAB Cc1cnn(CC(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)c1 257225121 FEXUDFNCRXDTHS-LJQANCHMSA-N 398.894 4.178 0 40 GIAB CN1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C(=O)Cc1cccnc1 257251355 JQKIQSJXPUZHRK-FIXSFTCYSA-N 377.532 4.231 0 40 GIAB CCn1cc(CN2CCO[C@H](c3cccc(Cc4cccc(Cl)c4)n3)C2)cn1 257333974 YDYQTYISYLKCNU-QFIPXVFZSA-N 396.922 4.116 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 408625442 YFIFZROHMCOYSU-UHFFFAOYSA-N 386.517 4.113 0 40 GIAB CC(C)CN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)c2ccccc21 409110128 RWCXIAYGLZDXOO-SXGWCWSVSA-N 385.847 4.347 0 40 GIAB O=C1N/C(=C/c2cc(Br)cs2)C(=O)N1c1ccc(Cl)cc1 409168787 SVPIYZLJQIBCOR-WUXMJOGZSA-N 383.654 4.261 0 40 GIAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 409239290 CXFXSYHGOQYOKC-OVCLIPMQSA-N 377.227 4.100 0 40 GIAB COc1cccc2c1ccn2CC(=O)N[C@@H](c1nc2ccccc2n1C)C(C)C 504624659 MNGGWTVNMYXSDF-JOCHJYFZSA-N 390.487 4.050 0 40 GIAB COc1c(C)cc(CN2CCCC[C@@H]2c2nnc(C3CCOCC3)o2)cc1C 583621768 KXJLAXCFKCCBJS-LJQANCHMSA-N 385.508 4.316 0 40 GIAB O=C(N1CCCN([C@@H]2CCSC2)CC1)C1(c2ccc(Cl)cc2)CCCC1 1565523339 LHSFWHYFRHIRRM-LJQANCHMSA-N 392.996 4.192 0 40 GIAB COc1cccc(NC(=O)N2CC(n3c(C(C)(C)C)nc4ccccc43)C2)c1 1889277223 AANIKQFPCBOHCI-UHFFFAOYSA-N 378.476 4.431 0 40 GIAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1 880343 VFYIRIGOXMHAET-FQEVSTJZSA-N 391.471 4.050 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)cc1 1224907 ZXFFBBRSFHKUMQ-VWLHBSKXSA-N 382.533 4.474 0 40 GIAB CN(C(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O)c1ccccc1 2261608 ASBDWIKRXAQQDM-UHFFFAOYSA-N 383.451 4.117 0 40 GIAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(F)cc1 2429232 RBRLZVCYJIUPMB-FQEVSTJZSA-N 395.430 4.292 0 40 GIAB O=C(O)Cc1nc(-c2cccnc2)sc1-c1ccc(Br)cc1 3268287 WKXOMVAMCWNYPF-UHFFFAOYSA-N 375.247 4.262 0 40 GIAB CCCCn1nc(C(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2c1=O 3361070 BYOLIINPBKIANE-HXUWFJFHSA-N 375.472 4.004 0 40 GIAB Cc1csc(NC(=O)COc2c(C)cc(Br)cc2Cl)n1 3433820 KYWGQIPYGXGKGO-UHFFFAOYSA-N 375.675 4.193 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCCc2ccccc21 3455982 XIJAGIOOPMKEHR-UHFFFAOYSA-N 382.514 4.353 0 40 GIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1 5080256 RXFURNYJZCZWOD-INIZCTEOSA-N 398.802 4.061 0 40 GIAB O=c1oc2ccc(Cl)cc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 5093019 CDNFYFIHLFTJPJ-UHFFFAOYSA-N 384.844 4.290 0 40 GIAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(F)cc1 5164561 PQNBYCABHFNLBR-LSWJPFSZSA-N 383.463 4.343 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5604870 ROZGAGVOKVAEEG-INIZCTEOSA-N 392.242 4.292 0 40 GIAB in-vitro S=c1nc2nc(S)[nH]c(S)c-2c(-c2ccc(Br)s2)n1 5865095 WZKHVMOUWOYWSO-UHFFFAOYSA-N 389.350 4.102 0 40 GIAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2nc3ccccc3[nH]2)n1 6315016 SPJCSPUYCRILAL-UHFFFAOYSA-N 385.349 4.328 0 40 GIAB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1occc1C 6355918 RZCIUNRILQTENC-JZOCJUILSA-N 388.265 4.456 0 40 GIAB O=C1C[C@@H](c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n2ncnc2N1 6505601 NKYDGXWDUBZSAF-NSHDSACASA-N 382.729 4.142 0 40 GIAB Cc1[nH]c(SCCCn2c(=O)[nH]c3ccccc32)nc1Cc1ccccc1 6586715 XHRYIJIAESFFAL-UHFFFAOYSA-N 378.501 4.134 0 40 GIAB COc1cccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1 6679175 PYDDQNXLVTYWPI-DJJJIMSYSA-N 397.475 4.492 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c3ccccc23)C1=O 7078022 POTVGHXHLBZFML-FHXOWUIVSA-N 399.468 4.226 0 40 GIAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)cc1C 7428370 WUIPFWVRBJTITA-UHFFFAOYSA-N 393.461 4.245 0 40 GIAB Cc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)c(C)n1Cc1ccco1 7609197 ZVGROGGUDMOWPS-ZHACJKMWSA-N 389.499 4.108 0 40 GIAB O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1 7851542 JDCHDSOLQPBYNB-UHFFFAOYSA-N 384.324 4.289 0 40 GIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nccs1 8342659 BORROHJAPCIUHI-MRXNPFEDSA-N 385.876 4.296 0 40 GIAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)cc1 9250885 ZRQDGGKFNWMUGI-UHFFFAOYSA-N 377.425 4.384 0 40 GIAB Cc1cc(/C=N/NCc2ccc(Cl)cc2)c(C)n1-c1ccc(CC(=O)O)cc1 10118971 WXESNSZGLJXPPX-AFUMVMLFSA-N 395.890 4.498 0 40 GIAB C[C@@H](OC(=O)c1cc2sc3ccccc3c2s1)C(=O)Nc1ncccn1 11749437 KBDNZXDQYXLGAV-SNVBAGLBSA-N 383.454 4.090 0 40 GIAB O=C(O)CC1CCN(c2cc(C(F)F)c3cn(C4CCCC4)nc3n2)CC1 12398953 CSIFRQQOOQYTNC-UHFFFAOYSA-N 378.423 4.175 0 40 GIAB Cc1nc2cc(C(=O)Nc3ccc(-n4cccn4)nc3)ccc2n1-c1ccccc1 12544514 QRJAGGIMKMHSDL-UHFFFAOYSA-N 394.438 4.167 0 40 GIAB COc1ccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)cc1OC 12598740 QJLAYPQKNPFGIE-ZROIWOOFSA-N 377.318 4.067 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc2cc(C)ccc2nc1C 12995379 LDVIQUQLLJEYLX-UHFFFAOYSA-N 375.472 4.125 0 40 GIAB CC(=O)c1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1 13207159 ITUGRRSMRPDJIU-KGENOOAVSA-N 397.434 4.233 0 40 GIAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cc(Br)cs1 13326079 RECJBSSRSMDODL-UHFFFAOYSA-N 393.306 4.389 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1OC 13517278 IWFJPVPZWFUYOX-YBFXNURJSA-N 398.484 4.427 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCC1(c2cccs2)CCCC1 13804564 HLSHZZQOYZQHKK-UHFFFAOYSA-N 385.938 4.200 0 40 GIAB CN(Cc1ccsc1)C(=O)CSc1nnc(NC2CCCCC2)s1 15480360 OYGNKJPNWBAWKS-UHFFFAOYSA-N 382.580 4.095 0 40 GIAB Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(Cl)cc3)n2)cc1F 15674300 APNBJLJAUFSYRY-AEFFLSMTSA-N 387.842 4.145 0 40 GIAB biogenic,in-vitro Cc1ccc(C(=O)OCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1 15734235 WOBNJZOJUNAXAU-UHFFFAOYSA-N 376.437 4.088 0 40 GIAB COc1cccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 16284478 OSSGVDNLXSQYKL-UHFFFAOYSA-N 376.391 4.129 0 40 GIAB COP(=O)(OC)c1nc(-c2ccco2)oc1NCc1ccccc1Cl 16750190 XKWGITFXSCMFCM-UHFFFAOYSA-N 382.740 4.311 0 40 GIAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1cc(F)ccc1F 17191763 BBCRCSGJPYUSRM-UHFFFAOYSA-N 396.422 4.405 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19286795 OYFMPTDTIVUQPZ-OAQYLSRUSA-N 390.462 4.282 0 40 GIAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1sccc1-c1ccccc1 19357204 QEFAJNRSGSYJQB-UHFFFAOYSA-N 396.855 4.433 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)C1 19528836 OPKITHAEXSJRJC-RUZDIDTESA-N 390.527 4.051 0 40 GIAB COCc1ccc(OC)c(CN2CCO[C@H](c3cc4cc(F)ccc4cn3)C2)c1 19594357 SJVWICHEDWDJEE-QHCPKHFHSA-N 396.462 4.102 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)ccc1OC(C)C 20112242 JDUYRGZUQGHOSX-GOSISDBHSA-N 385.504 4.491 0 40 GIAB COc1cc2c(cc1OC)CN(Cc1ccc(Br)cc1F)CC2 20546851 ZVIIQBXYZXZXOF-UHFFFAOYSA-N 380.257 4.164 0 40 GIAB CCn1cc(C(=O)N[C@H](C)c2ccccc2OC)c(=O)c2cc(Cl)ccc21 22235031 IFUVFDSUOHGXAD-CYBMUJFWSA-N 384.863 4.174 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc3c(nc4sccn43)s2)c1 22740561 MAAAVGDITNVSAD-JTQLQIEISA-N 387.486 4.119 0 40 GIAB COC(=O)c1cc(NC(=O)c2csc(-c3ccsc3)n2)c(F)cc1F 22889964 ULVZIFOZJGGFLF-UHFFFAOYSA-N 380.397 4.189 0 40 GIAB CCc1ccccc1NC(=O)Cn1cnc2c(-c3ccccc3)csc2c1=O 23126459 JQTCTZRHWXXPRK-UHFFFAOYSA-N 389.480 4.326 0 40 GIAB Cc1cc(OCC(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)no1 25302138 YYNMOFFXAAEUFG-UHFFFAOYSA-N 390.798 4.372 0 40 GIAB CC(C)(CNC(=O)c1ccccc1Br)N1CCc2ccccc2C1 25460702 BEBBSJLAERDMFJ-UHFFFAOYSA-N 387.321 4.016 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1 26042352 BOQIWOKOPMYFIQ-UHFFFAOYSA-N 399.903 4.137 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccco3)Cc3ccco3)oc2c1C 27989361 NBYFOXCTXZHNQH-UHFFFAOYSA-N 377.396 4.438 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)Nc1ccc2nc(C)sc2c1 29412537 QSOGCOWSJTYUQD-LLVKDONJSA-N 398.488 4.011 0 40 GIAB Cc1nc(COc2ccccc2/C=C/C(=O)N2CCOc3ccccc32)cs1 30576754 YFHZAIQYVAGXEV-ZHACJKMWSA-N 392.480 4.469 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 31949485 HIHYDPSPUPRTIU-GFCCVEGCSA-N 392.356 4.258 0 40 GIAB CCOc1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1OC 32870599 WMNOLMXBUWLSJE-UHFFFAOYSA-N 393.399 4.451 0 40 GIAB CCOc1ccc(NC(=O)CN(C)C(=O)CCC2CCCCC2)cc1OCC 32966703 XECCNSFTAIVYKZ-UHFFFAOYSA-N 390.524 4.241 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(-c2ccnc(C)n2)c1 33125093 NNMUWQZBNDRINB-HSZRJFAPSA-N 398.466 4.355 0 40 GIAB Cc1sc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)n2c1C 35373114 YOWFZZYMLFAJCL-UHFFFAOYSA-N 391.452 4.417 0 40 GIAB O=C1CCCN1CCOc1ccccc1CN1CCC[C@@H]1c1cccc(F)c1 36752989 QEHZPHOBHKJQAO-OAQYLSRUSA-N 382.479 4.164 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cccc(C)c4)cnc23)cc1 38651709 MWNJYCYBDWHKRM-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB O=[S@@](CCSc1nnc(-c2ccc[nH]2)o1)c1cc(Cl)ccc1Cl 40134587 WVJCQTJHIARBON-HSZRJFAPSA-N 388.301 4.271 0 40 GIAB CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(C)cc2)n2ncnc2N1 40484548 HYZRJFCGGRKERF-SFHVURJKSA-N 379.851 4.168 0 40 GIAB CSCC[C@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1 41157448 WHNWPJDKICEIDB-KRWDZBQOSA-N 376.909 4.139 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N3CCOCC3)cc2)cc1 44900796 DLFJHJSBULRBPI-JOCHJYFZSA-N 382.504 4.049 0 40 GIAB Cc1oc(-c2ccccc2)nc1COC(=O)c1nnn(-c2cccc(F)c2)c1C 45900568 UNUTXAXTMONRAR-UHFFFAOYSA-N 392.390 4.035 0 40 GIAB O=C(NCc1ccco1)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 46078860 SEWOZXGNQDTBQX-UHFFFAOYSA-N 394.858 4.456 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1ccc(-c2cnco2)cc1)c1cccc(OC)c1 47827267 CKTMHXXKSCWTKB-OAQYLSRUSA-N 393.487 4.163 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CSc2ccc(F)c(F)c2)c(OC)c1 48309280 BNHUPBSRFUFNFN-SFHVURJKSA-N 393.455 4.438 0 40 GIAB CCc1[nH]c(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c(C)c1C(=O)OC 49697023 LZNOGTSGSNTWHE-UHFFFAOYSA-N 397.397 4.009 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)Cc1coc(-c2ccccc2)n1 57093902 YJOYDFFIWQIDHS-GOSISDBHSA-N 378.476 4.029 0 40 GIAB COc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1Cl 57315900 XJXFGMSHFOTRAD-UHFFFAOYSA-N 385.876 4.332 0 40 GIAB COc1ccc([C@@H](NC(=O)Cc2ccc(OC(F)(F)F)cc2)C2CC2)cc1 59040451 VIBOYUCGZDNGPB-IBGZPJMESA-N 379.378 4.404 0 40 GIAB Cc1cc(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c(C)n1CC(F)(F)F 62515433 GMDBRNJSVCUYSI-KDOFPFPSSA-N 380.410 4.269 0 40 GIAB CCc1nc(C)c(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)s1 64897011 PRJGWIFIFXYTKE-UHFFFAOYSA-N 398.513 4.274 0 40 GIAB N[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1Cl 72227547 BYNCZRIQJCBJOY-KBPBESRZSA-N 375.177 4.427 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(C(F)(F)F)cc2Cl)C1 91364393 AXPZLRVDNSNKSR-SNVBAGLBSA-N 380.794 4.390 0 40 GIAB CC(C)C[C@H](Nc1ncnc2cc(Cl)ccc12)C(=O)Nc1nccs1 95455662 JTSGKKGQGKBYMM-AWEZNQCLSA-N 375.885 4.205 0 40 GIAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 222803786 ZUUOSTODZIFVEP-RTBURBONSA-N 393.468 4.032 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223340059 KQTAYDFZWDVVRD-MOPGFXCFSA-N 380.517 4.404 0 40 GIAB CCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223367907 FAIWMYANMGKLOD-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB O=C(OCc1cnc(-c2cccc(F)c2)nc1)c1snnc1-c1ccccc1 223834872 UIGBWSUANIOFAS-UHFFFAOYSA-N 392.415 4.158 0 40 GIAB Cc1ccc(CS(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 223946997 CRFWHPMDNBKBBI-UHFFFAOYSA-N 391.543 4.081 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1 224162497 MRKDNLURYBBRDW-QAIWHXNASA-N 392.430 4.375 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224165905 RTKNEBQQWCENRS-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224596143 MFGKUQQMXIFLPZ-NRFANRHFSA-N 398.572 4.155 0 40 GIAB CC(C)C[C@@H]1[C@H](Nc2cccc(F)c2)CCCN1C(=O)CCc1ccnn1C 257312459 UOAUJMPMKOOYNO-NHCUHLMSSA-N 386.515 4.010 0 40 GIAB CC(=O)Nc1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1 408536406 WKWHGJASHYLEDB-UHFFFAOYSA-N 399.450 4.199 0 40 GIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 408617354 CQTAKATYCHBFMG-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2cccc3cccnc23)cc1 509245245 GXPFOVVUHBJYGH-UHFFFAOYSA-N 392.422 4.334 0 40 GIAB CC(C)CO[C@H]1CCN(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)C1 541449187 WWCGYUVLHWQDQH-FQEVSTJZSA-N 378.476 4.304 0 40 GIAB Cn1nc(-c2ccco2)cc1C(=O)Nc1ccccc1-c1cn2c(n1)CCCC2 575619866 MXLRQDWCLROHBM-UHFFFAOYSA-N 387.443 4.132 0 40 GIAB COc1ccccc1CN(C)[C@H]1CCC[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 585289638 SXWUTUWYENYJMD-CEWLAPEOSA-N 375.896 4.141 0 40 GIAB CCCc1ccccc1S(=O)(=O)N(CC(C)C)C[C@H](O)c1ccc(F)cc1 1561419388 WMIZDYHRCGYMHO-FQEVSTJZSA-N 393.524 4.159 0 40 GIAB CCN(CC)[C@H](CNC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1)CC(C)C 1668705729 XGYIWMCFTOUSIS-SFHVURJKSA-N 389.519 4.198 0 40 GIAB Cc1cnc(Nc2ccnc(C[C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)s1 2037834918 HVXSQVWKCLMBQC-CQSZACIVSA-N 389.525 4.175 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1C 648280 IRFNCYGXMWNPAL-UHFFFAOYSA-N 394.544 4.262 0 40 GIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCC[C@@H](C)C3)n12 877141 TWPSPQCHTMOSIQ-CQSZACIVSA-N 382.533 4.104 0 40 GIAB O=C(O)C1[C@@H](c2ccccc2)C(C(=O)Oc2ccc(O)cc2)[C@@H]1c1ccccc1 897640 JRSMJBYYPOHFGI-JTVPBKEVSA-N 388.419 4.196 0 40 GIAB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3)C(=O)N2CC)cc1 1011535 AFBGAKVDRFCDIJ-FURWVBJJSA-N 380.469 4.487 0 40 GIAB O=C(Nc1cc(Cl)ccc1O)c1cc2nc(C(F)F)cc(C(F)F)n2n1 1012136 FMPPXYOOXZFDJZ-UHFFFAOYSA-N 388.708 4.216 0 40 GIAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)NC3CCCCCC3)n21 1368695 WKGJVGZWZBITNJ-UHFFFAOYSA-N 384.549 4.167 0 40 GIAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)c1ccccc1C(=O)O 3173919 JMVQYNGTYXKJGS-UHFFFAOYSA-N 375.424 4.305 0 40 GIAB COc1ccc(C)cc1NC(=O)[C@H](Sc1cccc[n+]1[O-])c1ccccc1 3223379 PFBGQBXHLVNHNZ-HXUWFJFHSA-N 380.469 4.109 0 40 GIAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)c2cc1C(C)C 3516779 COBKNIZAMPDHMQ-WNSKOXEYSA-N 396.487 4.226 0 40 GIAB CC[C@@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 4019089 VUDPZINYFLDCFP-WDBKCZKBSA-N 384.377 4.211 0 40 GIAB CCCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)s1 4077996 BAFVTFWYMJLGPA-UHFFFAOYSA-N 378.523 4.014 0 40 GIAB COc1cccc(-n2c(SCc3ccccc3)nc3c(c2=O)SCC3)c1 4358905 GRYKWLDDESJYBL-UHFFFAOYSA-N 382.510 4.182 0 40 GIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1 5187190 FCVJRMAZHSGPJA-RRPUWOKSSA-N 383.463 4.343 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 5324586 LSELYNHNNZHEKN-JXFSHQFZSA-N 377.485 4.297 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1 5598844 JXMVRQYAHDHPDF-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCN(CC)S(=O)(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)nc1 5701665 SSXWERBDCMVYFV-UHFFFAOYSA-N 390.452 4.282 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COc3ccc(Br)cc3)c2C)no1 5861253 XQOMJIAFMYEVMK-UHFFFAOYSA-N 389.249 4.415 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1 5925322 NQDVEXHQCPVOTG-UHFFFAOYSA-N 394.496 4.367 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1 6274730 HZTSEJYAERQKIE-UHFFFAOYSA-N 397.471 4.375 0 40 GIAB O=C(COC(=O)c1cc(C2CC2)nn1-c1ccccc1)Nc1ccc(Cl)cc1 7233407 IOJVRHYXFSFUAR-UHFFFAOYSA-N 395.846 4.199 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(F)cc3)cs2)cc1OC 7962606 KLFXUFJWIROAGT-GFCCVEGCSA-N 386.448 4.457 0 40 GIAB O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1)[C@@H]1CCCO1 7987795 QRRQCMUOCIEWSG-ZDUSSCGKSA-N 393.390 4.495 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8156233 OPEOFRVZJNEKFX-OAQYLSRUSA-N 389.451 4.354 0 40 GIAB CCOc1c(Cl)cc(Cl)cc1CNn1c(-c2ccncc2)n[nH]c1=S 8253445 WQNOZVJDAVFQOI-UHFFFAOYSA-N 396.303 4.452 0 40 GIAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8280668 YXKXYBZNRDAZGP-FQEVSTJZSA-N 389.455 4.215 0 40 GIAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccc(Br)o1 8735486 WYSCMJFBSGMRAV-UHFFFAOYSA-N 383.629 4.075 0 40 GIAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 8840721 WWGKKRLUXUGMAM-UHFFFAOYSA-N 392.908 4.220 0 40 GIAB COc1ccc2nc(NC(=O)c3cc(=O)c4c(C)cc(C)cc4o3)sc2c1 8994331 URLOJZXUVFIHTO-UHFFFAOYSA-N 380.425 4.280 0 40 GIAB COc1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063664 OUFAICQCOCHVTH-UHFFFAOYSA-N 376.859 4.338 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCc1nn2c(C(C)(C)C)nnc2s1 9547080 MGUORHIMQKRDPN-UHFFFAOYSA-N 380.521 4.071 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 10768036 UBWYDVOHHGGTNK-MRXNPFEDSA-N 394.515 4.416 0 40 GIAB O=C(N[C@@H](c1ccccc1)C1CC1)c1ccccc1I 11203154 KZDAGYBXHPZKEE-INIZCTEOSA-N 377.225 4.172 0 40 GIAB CCc1ccc(O[C@@H](C)C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1 11913978 JSCPZIZXUOHQDQ-HNNXBMFYSA-N 395.459 4.492 0 40 GIAB C[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)C1 12291311 CIHOOYRCGOLJIW-GAJHUEQPSA-N 396.506 4.184 0 40 GIAB CCN(c1ccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1)C(C)C 12607839 NMPYWNRNAGKKQQ-QHCPKHFHSA-N 395.547 4.243 0 40 GIAB CSc1ncc(C(=O)Nc2ccc3nc(C)oc3c2)n1-c1ccc(F)cc1 12739268 LBGPOERFFGIRPD-UHFFFAOYSA-N 382.420 4.435 0 40 GIAB C[C@@H]1c2ccsc2CCN1CC(=O)N(C)Cc1ccc(Br)cc1 12741156 CGUZBKWDFVVSFB-CYBMUJFWSA-N 393.350 4.088 0 40 GIAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)N1CCC(c2ccccc2)=N1 12780943 AHDTWZFGYKNNBB-JOCHJYFZSA-N 393.487 4.203 0 40 GIAB Cc1ccc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C 12798837 FTHRKJKDFAVPNW-UHFFFAOYSA-N 395.528 4.222 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12973731 DGBNLFKXDJAHIP-ZDUSSCGKSA-N 376.478 4.004 0 40 GIAB COc1ccc2cc(CNc3ccc(N4CCC(C)CC4)cc3)c(=O)[nH]c2c1 13563022 GNTJYMCSPCCDJY-UHFFFAOYSA-N 377.488 4.385 0 40 GIAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1ccccn1 13945805 PEDZVIGJLZAASW-QHCPKHFHSA-N 396.450 4.137 0 40 GIAB O=c1c2cc(Br)ccc2ncn1Cc1cccc(C(F)(F)F)c1 14109813 GATBRWRLCKDEGW-UHFFFAOYSA-N 383.167 4.226 0 40 GIAB Cc1sc2nc(SC[C@H]3CCOCO3)n(C3CCCC3)c(=O)c2c1C 14186648 DLTKZZVAKKJDJC-CQSZACIVSA-N 380.535 4.045 0 40 GIAB Cc1nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)cc2s1 14496341 KTPPCTDEKSWRJF-CQSZACIVSA-N 399.903 4.245 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(S(C)(=O)=O)ccc1C 14663873 OJNWBLXBZCREQW-UHFFFAOYSA-N 379.909 4.429 0 40 GIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccccc1C(=O)O 15669602 VQOFEQUGGRNREG-UHFFFAOYSA-N 385.807 4.050 0 40 GIAB COc1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1 16955968 TUFVBYZYMZPIJD-UHFFFAOYSA-N 383.517 4.292 0 40 GIAB Cc1ccc(-n2nc(-c3cn(C)nc3C)cc2-c2cn(C)nc2C)cc1Cl 17077883 CFFCRXHKVAUKBD-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccccc34)C2=O)cc1 17079911 QGNRIEDWIXGMPB-ZDLGFXPLSA-N 391.452 4.151 0 40 GIAB O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1ccccc1Cl 17177964 MSQVPRYVYZYXRB-UHFFFAOYSA-N 387.823 4.042 0 40 GIAB CCn1cc(CN2CCC[C@@H](c3ccc(Cc4cccc(F)c4)cn3)C2)cn1 19690365 DFDGZOIVBWFCOT-OAQYLSRUSA-N 378.495 4.408 0 40 GIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(C)c1 20151516 PCWZOSFKNVLVRU-UHFFFAOYSA-N 380.469 4.183 0 40 GIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(F)cc1 20151895 AAUHQBAHRUMYAW-UHFFFAOYSA-N 384.432 4.013 0 40 GIAB COC(=O)c1cnc(NC(=O)c2ccc(C3SCCCS3)cc2)s1 21865302 SRMYDBPQRITJOK-UHFFFAOYSA-N 380.516 4.051 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(=O)c2ccccc21 22234559 DGTNSRUYSLFFPP-ZDUSSCGKSA-N 399.288 4.275 0 40 GIAB CCOc1ccc(N2C[C@](O)(c3ccc(OCC)cc3)[N+]3=C2CCCCC3)cc1 22408684 HZLYGYQPUIDJRU-DEOSSOPVSA-N 395.523 4.134 0 40 GIAB COC(=O)c1cc(NC(=O)c2ccc(C3SCCS3)cc2)c(F)cc1F 22889438 ACRKKUQJCLZSLR-UHFFFAOYSA-N 395.452 4.482 0 40 GIAB CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccccc1OC(F)(F)F 23395700 UBRYESGCKDOWFG-UHFFFAOYSA-N 379.787 4.059 0 40 GIAB Cc1cc(C(=O)CCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c(C)s1 24228102 SDXIVIZATMIOLD-UHFFFAOYSA-N 395.528 4.231 0 40 GIAB COc1cc(Br)c(CN[C@H]2CCOc3ccccc32)cc1OC 25357351 YUDZTJZVINDEFN-HNNXBMFYSA-N 378.266 4.080 0 40 GIAB O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCC[C@@H]1c1ccncc1 28941212 DASGOPYIHDCECV-GOSISDBHSA-N 397.276 4.007 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)Oc1ccc2oc3ccccc3c2c1 32517690 VTEXNLQIDAYJRS-UHFFFAOYSA-N 386.411 4.179 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc12 32819222 FYWUPSFDDMEAEL-LJQANCHMSA-N 396.560 4.191 0 40 GIAB COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)ccc1O 33039495 VEKYVNGSTQVVBL-DEDYPNTBSA-N 385.419 4.437 0 40 GIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)Cc2noc3ccccc23)C1 40090866 HAPCNOPVRGFYOA-HZPDHXFCSA-N 391.471 4.127 0 40 GIAB CS(=O)(=O)c1ccccc1NC(=O)N[C@H](c1cccs1)C1CCCC1 40104351 NJCXOVWFLPSHKH-KRWDZBQOSA-N 378.519 4.205 0 40 GIAB CNC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1cccc(Cl)c1 44087276 CUUDZKBILDTWPZ-UHFFFAOYSA-N 387.892 4.039 0 40 GIAB O=C(NCCSCc1cccs1)Nc1cc(N2CCCC2=O)ccc1F 48145360 ULHLSIIDEUKIDC-UHFFFAOYSA-N 393.509 4.069 0 40 GIAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCCC1=CCCCC1 49007743 BGSYUDUULOGPDS-UHFFFAOYSA-N 398.532 4.420 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)N[C@H](c1cccs1)C1CCCC1 58210022 RZDCQYYGTOJCQJ-IBGZPJMESA-N 386.521 4.033 0 40 GIAB O=C(NCC(F)(F)F)[C@@H]1CCCN1Cc1sc2ccccc2c1Cl 58356036 UVEUGXGZXABHRL-NSHDSACASA-N 376.831 4.198 0 40 GIAB CCOc1ccc(CC(=O)OCC(=O)Nc2ccccc2C(C)C)cc1OCC 72330968 QVJZIYWMMRYUPB-UHFFFAOYSA-N 399.487 4.332 0 40 GIAB COC(=O)c1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(Cl)c2C)C(=O)N1 72333297 OBJWXEIUQNNWDT-FOIQADDNSA-N 386.835 4.205 0 40 GIAB O=C(c1ccncc1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 72349163 SYZFPTZGRKCWDB-LJQANCHMSA-N 375.447 4.226 0 40 GIAB O=C(CCC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccsc1)c1ccccc1 79094209 HHASWMNSDQRCQH-JOCHJYFZSA-N 393.508 4.473 0 40 GIAB CC(=O)c1ccc(NC(=O)NC2[C@H](C)CN(Cc3ccccc3)C[C@H]2C)cc1 79107758 ZGKYHSAXRJNYES-IAGOWNOFSA-N 379.504 4.167 0 40 GIAB O=C(c1ccc(Br)cc1)c1ccc(CN2CCSCC2)cc1 85651249 LJGOEBPFRCVSMU-UHFFFAOYSA-N 376.319 4.229 0 40 GIAB COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)C(F)(F)F)c1OC 95115918 WMFYHQXYGGTAKU-MRXNPFEDSA-N 392.377 4.252 0 40 GIAB CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](C2=Cc3ccccc3OC2)S1 95474803 CTOGAYVJBMHQNW-SFHVURJKSA-N 383.473 4.254 0 40 GIAB COc1ccc(CCc2nc3nccc(-c4ccc(Cl)cc4)n3n2)cc1OC 95476805 KFLZBDUCZFFOCM-UHFFFAOYSA-N 394.862 4.247 0 40 GIAB Cc1cc(C)cc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c1 97994330 NBAZKWRJMQIHQP-XSFVSMFZSA-N 385.427 4.187 0 40 GIAB O=C(O)c1ccccc1N/C=C/c1nnnn1-c1ccc(-c2ccccc2)cc1 101003886 BVWVSYIYDHETBQ-CCEZHUSRSA-N 383.411 4.110 0 40 GIAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1cccs1 102088944 GLGAEMXTFVWVNZ-CHWSQXEVSA-N 387.844 4.076 0 40 GIAB COc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C[C@H]2CCCC[C@@H]21 107332093 PFEAOGPSDOLYCY-TYIUSFPZSA-N 398.547 4.163 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 136695395 WFOBGNKUQATBFL-BEVDRBHNSA-N 390.483 4.427 0 40 GIAB O=C(CCc1cccc(Cl)c1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206786948 BEGIVIXXWUQGMH-INIZCTEOSA-N 397.828 4.082 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 222545308 OKQPVKITSGRFPE-IRXDYDNUSA-N 394.515 4.500 0 40 GIAB Cc1cc(O[C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc(C)c1Cl 222693318 UZOMHCJBXZSZGJ-HUUCEWRRSA-N 389.879 4.373 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCCCc2ccc(OC)c(OC)c2)cc1 222897520 VWUTZPYNVNFFCU-FQEVSTJZSA-N 385.504 4.173 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N2CCc3cc(Br)ccc32)c(C)c1 222973917 XNBATLSBQBWZAL-UHFFFAOYSA-N 380.307 4.126 0 40 GIAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225453726 RBIJCCSCAAOOHE-GOSISDBHSA-N 384.545 4.029 0 40 GIAB COC(=O)c1cccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)c1 225810716 YBILFUCMKRJHRT-UHFFFAOYSA-N 386.492 4.411 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3cccc(Cc4ccccc4Cl)n3)C2)cn1 257331701 XTXFDTXRPRHMFY-JOCHJYFZSA-N 396.922 4.116 0 40 GIAB CCC(C)(C)C1CCC(NC(=O)C(=O)NCCc2ccc(Cl)cc2)CC1 408710112 OYRCDRAWHSCQRY-UHFFFAOYSA-N 378.944 4.110 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H]1NC(c2ccccc2)=CS1 408909243 GTDPAVQZHWGPMD-BBATYDOGSA-N 395.311 4.496 0 40 GIAB Cc1ccc(-n2cccc2/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 409020942 WBHVCTLOQCGDLD-UNOMPAQXSA-N 391.883 4.209 0 40 GIAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 409106883 PTWFSLGYFVNGHM-UHFFFAOYSA-N 380.517 4.486 0 40 GIAB CCc1sc(-c2nnc(CSc3nc(O)cc(C(F)F)n3)o2)cc1C 571209785 MICAOFDCZWBCQX-UHFFFAOYSA-N 384.433 4.394 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)Cc1csc(-c3ccccc3)n1)CC2 604418841 KABTYRRVFQYKIX-GOSISDBHSA-N 394.496 4.174 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)N2CCC([C@H]3CCCCO3)CC2)cc1OC 1616044035 GBFLGNHWOCMOFA-QFBILLFUSA-N 390.524 4.146 0 40 GIAB Cc1ccc(Cl)cc1N1C(=O)N(CC2CC2)c2ccccc2S1(=O)=O 1889098484 YBZFKSPHZRQTPT-UHFFFAOYSA-N 376.865 4.194 0 40 GIAB Brc1ccc2nc(-c3cccs3)c(NC[C@@H]3CCCO3)n2c1 904319 VGORKQFGGLTDML-LBPRGKRZSA-N 378.295 4.416 0 40 GIAB CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918102 IRCTUQASRHKMBD-GFCCVEGCSA-N 392.381 4.413 0 40 GIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2)n1C 976206 YUEBUPPLXYYEDJ-UHFFFAOYSA-N 380.517 4.338 0 40 GIAB Cc1ccc2cc(CN(C(=S)NCc3ccco3)C3CCCC3)c(=O)[nH]c2c1 1224244 HZWSSCFKZCADJV-UHFFFAOYSA-N 395.528 4.249 0 40 GIAB CCOc1ccc([C@H](OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1 1328622 KHJNJEBHRCPLRY-NRFANRHFSA-N 393.439 4.201 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)c1 1360522 YKXVQCDBRNEXLA-OAHLLOKOSA-N 397.862 4.418 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc1 1413575 PBYJOKSRTPOOGZ-GJZGRUSLSA-N 380.414 4.380 0 40 GIAB CNc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 1445341 WGJONBKLHYQLDF-UHFFFAOYSA-N 375.354 4.324 0 40 GIAB biogenic O=C(Cc1ccc(Cl)cc1)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1 2444427 YGIWCJLPDBQWBR-UHFFFAOYSA-N 398.798 4.121 0 40 GIAB CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccs1 2497218 QAKCFHDZPXRFHU-UHFFFAOYSA-N 375.471 4.115 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1-c1ccccc1 3357733 XLKMGMWVDTVXEX-QRWLVFNGSA-N 392.528 4.250 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(OCC)cc1)C2 4686749 DUGJWPNWYOBACB-QGZVFWFLSA-N 399.487 4.218 0 40 GIAB CCCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(Cl)cc1Cl 4879799 BJGFPIMFYVCCRI-HNNXBMFYSA-N 396.278 4.002 0 40 GIAB COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)c1ccc(OC)cc1 4880607 FHLNHHSAQTWLNJ-UHFFFAOYSA-N 398.890 4.494 0 40 GIAB Cc1cc(NC(=O)c2ccc(=O)n(Cc3ccccc3)c2)ccc1Br 4940436 VKBKAZLIMINHAO-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB O=C(Nc1ccc2ccccc2c1)c1cccc(OC(=S)N2CCOCC2)c1 4974012 YLEHHRMTFSGTRQ-UHFFFAOYSA-N 392.480 4.088 0 40 GIAB CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)cc3)oc2C)n1 5032949 QIYNJKXGPUMHKI-UHFFFAOYSA-N 375.837 4.144 0 40 GIAB CCOCc1c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)oc2ccccc12 5068872 NWXYAHYWEQGDDI-INIZCTEOSA-N 395.455 4.173 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc(NC(N)=O)cc3)ccc2n1-c1ccccc1 5268700 ZPVOPDBXOKSZCO-UHFFFAOYSA-N 385.427 4.077 0 40 GIAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc3c(c2)OCO3)cc1 5474538 KIUQNHSYSFZZEZ-UHFFFAOYSA-N 375.380 4.025 0 40 GIAB Cc1ccccc1-n1nnnc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5786833 BMKWXGZUJBKZBO-QGPMSJSTSA-N 388.537 4.067 0 40 GIAB C[C@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCc2ccccc21 6461049 APTNPRTZEWVEAT-KRWDZBQOSA-N 386.451 4.296 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@H]3c2ccccc2F)cc1 6679273 RFGBPHYWYDVIDS-DJJJIMSYSA-N 397.475 4.492 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 7318970 VMUGPLSYTNLRAF-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)Nc3ccccc3C(C)=O)ccc2c1 7926698 XLTVEVBDCLFJJA-UHFFFAOYSA-N 376.456 4.122 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)NC1CCCCCC1 8135147 IBBPDVBDYLSRPP-UHFFFAOYSA-N 377.488 4.454 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1 8135807 MKYUANOYZFQGBF-INIZCTEOSA-N 393.483 4.328 0 40 GIAB CCOc1ccc2ccccc2c1CNn1c(-c2ccncc2)n[nH]c1=S 8325158 NFZHLTGVPLPOQB-UHFFFAOYSA-N 377.473 4.298 0 40 GIAB O=C(CSCc1ccccc1)Nc1nnc(CCSc2ccccc2)o1 10612659 INIGSAJFDQRKAL-UHFFFAOYSA-N 385.514 4.276 0 40 GIAB CCOc1ccc2nc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)[nH]c2c1 10732557 YMOYOVKWTPFNBZ-CHWSQXEVSA-N 387.480 4.459 0 40 GIAB COc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)cn2n1 11027382 YNGOXSQPQOWYOQ-UHFFFAOYSA-N 392.846 4.240 0 40 GIAB COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1 11797095 ZSAWTKDRHKVTQO-UHFFFAOYSA-N 380.473 4.330 0 40 GIAB COc1cccc2s/c(=N/C(=O)COc3ccc(Cl)cc3Cl)n(C)c12 11853050 RQWAYTHUQCRBSH-LVZFUZTISA-N 397.283 4.062 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cc(-c3ccccc3)on2)c2ccco2)CC1 11905249 IMOZIRLIJGKYRH-LJQANCHMSA-N 379.460 4.138 0 40 GIAB COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1F 12769668 AZDAIUZFSDOJSA-CHWSQXEVSA-N 377.485 4.021 0 40 GIAB O=c1oc(-c2cccs2)nn1CN1CCc2sccc2[C@@H]1c1ccccc1 12888867 FWCSHPORBDFMAC-SFHVURJKSA-N 395.509 4.232 0 40 GIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2 13695110 FMJCLEHLORHPNQ-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB Cc1nc2c(C)cccn2c(=O)c1NC(=O)Nc1ccc(Cl)cc1Cl 13707419 LDNHEQXMPCSLRY-UHFFFAOYSA-N 377.231 4.262 0 40 GIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(C)c3C)cs2)cc1 15881009 YQJKXRXPWGMQBB-UHFFFAOYSA-N 395.484 4.202 0 40 GIAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1OC)n1nc(C)cc1C 19499473 JBQIXLKOOSDESP-IRLDBZIGSA-N 377.488 4.365 0 40 GIAB CCn1ncc(-c2cc(C(=O)Nc3ccc4[nH]c(C(C)(C)C)nc4c3)on2)c1C 19665031 IYPFLAPSUXRNII-UHFFFAOYSA-N 392.463 4.293 0 40 GIAB O[C@H](CSc1ccc(Cl)c(Cl)c1)CN1CCN(c2ccccc2)CC1 20387495 BHTNAJHZNPSVAI-INIZCTEOSA-N 397.371 4.269 0 40 GIAB COc1cc([C@H]2CC(=O)c3cnn(-c4ccc(C)cc4)c3C2)cc(OC)c1OC 20632968 CYIBUKIXQUMAMX-OAHLLOKOSA-N 392.455 4.119 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1N 21122024 NIKLOHCZLJUXKE-GXTWGEPZSA-N 399.520 4.193 0 40 GIAB COc1ccc(OC)c(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)c1 21695126 YVRYWMVCNBBNJW-UHFFFAOYSA-N 388.803 4.129 0 40 GIAB COc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1F 21954306 SJDYDTQUHDXAPN-UHFFFAOYSA-N 375.450 4.230 0 40 GIAB COc1ccc(C(C)=O)c(OCc2cc(OC)c(Br)cc2OC)c1 22314605 QNJHMSJLFWXXQW-UHFFFAOYSA-N 395.249 4.257 0 40 GIAB COc1ccc(CCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 22531377 NPCQKZJRMZWWSO-UHFFFAOYSA-N 397.496 4.399 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1 22561960 JWAZHWCCBQMZBX-UHFFFAOYSA-N 380.448 4.175 0 40 GIAB CC(C)[C@H](C(=O)Nc1ccc(OCC(=O)N(C)C)cc1)c1ccc(Cl)cc1 23136935 XEVDVNCVBDSGLY-FQEVSTJZSA-N 388.895 4.185 0 40 GIAB Cc1cc(C)c(C)c(S(=O)(=O)NCC2(c3cccs3)CCOCC2)c1C 23238645 FXOICWWUQUGCHJ-UHFFFAOYSA-N 393.574 4.008 0 40 GIAB C[C@H](OC(=O)c1ccc2nc(N)sc2c1)C(=O)Nc1ccc(C(C)(C)C)cc1 23741832 VGMIDVDRPCGUFI-LBPRGKRZSA-N 397.500 4.360 0 40 GIAB Cc1sc2nc(-c3cccs3)nc(N3CCC4(CC3)OCCO4)c2c1C 24760945 XOAVLNPRJWUSSW-UHFFFAOYSA-N 387.530 4.380 0 40 GIAB Cc1cccnc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1 27970621 WNQFJTOOCZDDAN-UHFFFAOYSA-N 399.292 4.266 0 40 GIAB CCc1noc(COc2c(Br)cc(C)cc2Br)n1 29143100 NFTLUGYZZVBENW-UHFFFAOYSA-N 376.048 4.044 0 40 GIAB Cn1nnnc1-c1cccc(NC(=O)c2ccc(CSc3ccccc3)o2)c1 30625500 UBCIDEKYWRXMLJ-UHFFFAOYSA-N 391.456 4.015 0 40 GIAB O=C(NCc1ccc(N2CCCC2)nc1)C1c2ccccc2Oc2ccccc21 31314141 GGWAMHTYINRMSQ-UHFFFAOYSA-N 385.467 4.236 0 40 GIAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(F)cc1 32100757 UDVDDEDUKOCYEZ-MRXNPFEDSA-N 382.370 4.308 0 40 GIAB CCN1CCC[C@H]1CNC(=S)N[C@@H](c1ccc2c(c1)CCC2)c1cccs1 32909077 WRTUEGUHJIBRCH-FPOVZHCZSA-N 399.629 4.275 0 40 GIAB COc1ccc(Br)c(C(=O)N[C@H](c2ccccc2)c2ccccn2)c1 32987945 CLCMRUFUWFCDAV-LJQANCHMSA-N 397.272 4.372 0 40 GIAB Cc1cc(N(C)C)ccc1NC(=O)COc1cccc(Oc2ccccn2)c1 40111609 WLJDFLZHOISLPE-UHFFFAOYSA-N 377.444 4.266 0 40 GIAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)cc1 40288179 UGNMKPVBZYWHJP-INIZCTEOSA-N 383.354 4.061 0 40 GIAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 44035648 AJHCHZUCFTXKRN-JXMROGBWSA-N 396.796 4.213 0 40 GIAB C[C@H]1CN(c2ccc(NC(=O)N(Cc3ccccn3)C3CC3)cc2F)C[C@@H](C)O1 48235241 ZSFCJMUGYOODAZ-IYBDPMFKSA-N 398.482 4.031 0 40 GIAB COc1ccccc1CNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)N1 49171404 DIQGCMHPUIJRFW-SFTDATJTSA-N 391.515 4.094 0 40 GIAB biogenic,in-vitro COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1cc(C)ccc1OC 57810154 AHRKJWJAUJDVJA-UHFFFAOYSA-N 397.393 4.229 0 40 GIAB O=C(NCCc1ccc(O)cc1)Nc1cccc(OCc2cccc(F)c2)c1 58018466 KNHBFBFLKGKKDK-UHFFFAOYSA-N 380.419 4.475 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CCOc3cccc(F)c3)cc2)C1 58064393 GHYOYHFGHDRKRG-GOSISDBHSA-N 384.495 4.143 0 40 GIAB Cn1cc(CN2CCOC[C@H]2c2nc(-c3ccc(F)cc3)c[nH]2)c2ccccc21 67898775 KLFDRXLNGCDZSR-QFIPXVFZSA-N 390.462 4.281 0 40 GIAB biogenic,in-vitro CCOC(=O)[C@](C)(Cc1ccccc1)NCc1nnc(-c2cccc(Cl)c2)o1 72308721 LEAHSIVQDHOVKS-NRFANRHFSA-N 399.878 4.044 0 40 GIAB CCOc1ccc(CN2C[C@@H](c3ccn[nH]3)[C@H](c3ccccc3)C2)cc1OC 72395179 IFCCPLYQENLAQT-VQTJNVASSA-N 377.488 4.200 0 40 GIAB Cc1cccc2sc(OC3CN(C(=O)c4cc(-c5ccccc5)on4)C3)nc12 77101038 VOTPOVZUUIDXBG-UHFFFAOYSA-N 391.452 4.163 0 40 GIAB NC(=O)c1ccc(C(=O)N[C@H](c2ccccc2)[C@H]2CCCc3ccccc32)s1 89826089 OASSQXGHIQZKLH-GHTZIAJQSA-N 390.508 4.438 0 40 GIAB CCc1cc(N(C)Cc2c(C)nc3sc(C)cn23)nc(-c2ccccn2)n1 95458348 ZTMMCJOVQHJNCK-UHFFFAOYSA-N 378.505 4.063 0 40 GIAB CCOc1cc2c(cc1NC(=O)/C=C\c1cccc(OC)c1OC)O[C@@H](C)C2 96926055 ZKGPMCQSAJQXOP-CMUBDUJZSA-N 383.444 4.078 0 40 GIAB CCOC(=O)c1sc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)c(C(=O)OCC)c1C 97002622 RQQMIUVXPIWSJD-NEPJUHHUSA-N 396.509 4.062 0 40 GIAB Cc1cccc(C[C@H]2C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]2C)c1 100147072 HIWFRBDUETWFPH-WMLDXEAASA-N 386.289 4.434 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104745740 IQLOGDPAOUVLFL-STHPQGGCSA-N 398.528 4.042 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220917316 JTPLBIAMLQVTTG-AWEZNQCLSA-N 392.484 4.374 0 40 GIAB O=C(Cc1ccc(Cl)cc1F)Nc1ccc(I)cc1 222772056 VBCYARFNPYNLTQ-UHFFFAOYSA-N 389.595 4.265 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)cn1 222953547 XEBZIWOXEQWURE-LEWJYISDSA-N 391.544 4.348 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCCNc1ccnc2cc(Cl)ccc12 222971772 AJQUHNSMVATXIC-UHFFFAOYSA-N 390.270 4.149 0 40 GIAB CCC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223996727 YEMJKQZSJIWBIY-AWEZNQCLSA-N 392.546 4.128 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224677144 WXJNDVKBSGKKSQ-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 225194028 UGZKFMCAIQDYQU-IBGZPJMESA-N 398.522 4.319 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225730303 DBOSKRQTHVLREE-JOCHJYFZSA-N 376.541 4.331 0 40 GIAB CCOc1ccc2c(c1)OC1(CCN(C(=O)Nc3ccccc3)CC1)CC2=O 225820717 MLAVIMHNSWWKIO-UHFFFAOYSA-N 380.444 4.117 0 40 GIAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 257221652 DQACZNHDQUZNDL-INIZCTEOSA-N 391.450 4.083 0 40 GIAB Cn1nccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257285925 PJLJYCBLFLWPDZ-KRWDZBQOSA-N 384.867 4.020 0 40 GIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cncs3)o2)c1 257322644 WGUSJAXMEHRCQD-KRWDZBQOSA-N 383.473 4.098 0 40 GIAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5cccnc5)C4)nn3c2)c1 306140540 UWWLNKAEXDYBCO-NRFANRHFSA-N 399.498 4.180 0 40 GIAB O=C(c1cc(Cl)cc(F)c1Cl)[C@@H](Br)CBr 379806032 VREMQZPPXTWETM-LURJTMIESA-N 378.850 4.474 0 40 GIAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 409135226 VTZOUOSFYSBZBR-OAHLLOKOSA-N 380.469 4.329 0 40 GIAB FC(F)(F)c1ccc(-c2noc(CN3CCC[C@@H]3[C@H]3CCCOC3)n2)cc1 563066583 VRXYFGFIYSDJGS-GOEBONIOSA-N 381.398 4.146 0 40 GIAB COc1cccc(C2(NC(=O)Nc3cnn(-c4ccccc4)c3C)CCC2)c1 666406012 OWAJQXFQBVBWNH-UHFFFAOYSA-N 376.460 4.390 0 40 GIAB O=C(NCc1cc(-c2ccco2)cs1)C(=O)Nc1cccc(C(F)(F)F)c1 1775969012 SCICDUMAOLDNDW-UHFFFAOYSA-N 394.374 4.282 0 40 GIAB CCOC(=O)c1c(NC(=O)CCN2CCCCCC2)sc2c1CC[C@@H](C)C2 710218 VNWVEUVEWSPJLR-OAHLLOKOSA-N 392.565 4.254 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)OC1CCCCC1 915511 UYUGNBZWVWMPNV-UHFFFAOYSA-N 398.484 4.006 0 40 GIAB COc1cccc(NC(=O)Nc2cccn(Cc3ccc(Cl)cc3)c2=O)c1 1354120 KDCYFSDPORCIKE-UHFFFAOYSA-N 383.835 4.203 0 40 GIAB Cc1sc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c(=O)c2c1C 1368271 XSLVPGSGGHCMDP-UHFFFAOYSA-N 397.884 4.125 0 40 GIAB O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1CCCO 3455113 VQDBDGRDFHVXBK-UHFFFAOYSA-N 395.311 4.378 0 40 GIAB CN(C(=O)COc1ccccc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 4078426 MOPJKRVENKYEDC-UHFFFAOYSA-N 383.517 4.048 0 40 GIAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1csc(-c2ccc(C)cc2)n1 4415320 RKZOXWRFTRMZSA-NDENLUEZSA-N 392.480 4.339 0 40 GIAB Cc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2c(C)c(O)ccc12 4743373 ZMVMOEGNZKHQPJ-UHFFFAOYSA-N 385.847 4.018 0 40 GIAB aggregator Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)c(C)c1 5223218 IISGIXICBHUWMI-UHFFFAOYSA-N 386.498 4.083 0 40 GIAB CC(C)c1ccc(-c2nnn([C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2)cc1 5255370 JJYUSXUMPIVANB-LSDHHAIUSA-N 381.455 4.041 0 40 GIAB CCOc1cc(C(=O)N2CCc3ccccc32)cc(Br)c1OC 5966317 PYNZCBYBYSCKKZ-UHFFFAOYSA-N 376.250 4.059 0 40 GIAB O=C(COc1ccc(-c2nnco2)cc1)N(Cc1ccco1)C1=CCCCC1 6112637 NVDKDCJGHBSGDV-UHFFFAOYSA-N 379.416 4.195 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1Br 6355415 TVDORKZXLSRBKM-UHFFFAOYSA-N 388.217 4.207 0 40 GIAB Cc1csc(N(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc2)n1 6606876 UPKWXABZBFCLRP-SFHVURJKSA-N 391.496 4.165 0 40 GIAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 6648588 IGSJGHVIJFEPPF-UHFFFAOYSA-N 391.862 4.267 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c1 6681701 WEWZSHSGGVBWET-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)COCc1cc(-c2ccco2)on1 6876698 XBGMXTWOCBACJJ-UHFFFAOYSA-N 376.796 4.060 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1ccc(F)c(F)c1 7062698 QFAZRTRYXQYTDQ-UHFFFAOYSA-N 385.341 4.352 0 40 GIAB CCOC(=O)c1cc2cc3c(cc2nc1COc1ccc(Cl)cc1)OCO3 7089655 XGIBAVOVOADMLB-UHFFFAOYSA-N 385.803 4.373 0 40 GIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CC[C@@H]2CCCC[C@@H]2C1 7692152 MLTADFUZSBUPON-FUHWJXTLSA-N 396.560 4.276 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(N2CCCC2=O)c1 7918038 XXTWVEBPSYPGGA-UHFFFAOYSA-N 393.668 4.482 0 40 GIAB COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccs3)cc2)cc1 8116977 NSCHXXWMMSOWGJ-UHFFFAOYSA-N 395.436 4.049 0 40 GIAB O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1 8377830 YRAKNNFXFMRTMO-UHFFFAOYSA-N 393.350 4.022 0 40 GIAB CCN(C(=O)COC(=O)CSc1cc(C)c2ccccc2n1)c1ccccc1 8931218 CRVWENAMJIYYAH-UHFFFAOYSA-N 394.496 4.232 0 40 GIAB CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)s1 9227152 LYUILGYSYRNQCL-UHFFFAOYSA-N 386.864 4.259 0 40 GIAB CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)c3cccs3)ccc21 9355213 DMZWFRDJGDWTRO-UHFFFAOYSA-N 379.489 4.251 0 40 GIAB Cc1ccccc1-c1noc(-c2nnn(-c3ccccc3Br)c2C)n1 10273384 HTESWZMWLWFYQZ-UHFFFAOYSA-N 396.248 4.364 0 40 GIAB C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 10967813 RHCHTAZOLKTJGZ-QGZVFWFLSA-N 393.508 4.177 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1 12062738 CMIHMRREQVYILY-GOSISDBHSA-N 399.422 4.461 0 40 GIAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccnc4)=NN23)cc1 12196185 CKJPMEBZQAIDGS-OFNKIYASSA-N 387.439 4.341 0 40 GIAB CCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1ccc(N(C)C)cc1)CC3=O 12297105 ZBHKDZJONFRZGN-GOSISDBHSA-N 377.440 4.436 0 40 GIAB biogenic O=C(Cn1c(-c2ccccc2)cc2ccccc21)Nc1ccc2[nH]c(=O)[nH]c2c1 12554341 ZXYFZVSZZABYMI-UHFFFAOYSA-N 382.423 4.117 0 40 GIAB CC(=O)c1sc(NC(=O)c2cc(C)nc3onc(C)c23)nc1-c1ccccc1 12766370 CTFSUFAHTYUJBX-UHFFFAOYSA-N 392.440 4.418 0 40 GIAB COc1ccc2nc(Nc3nc(-c4ccc(Cl)cc4)cc(=O)[nH]3)nc(C)c2c1 13724429 CCRZMJDOLPZEEX-UHFFFAOYSA-N 393.834 4.094 0 40 GIAB CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nn4cnnc4s3)cc2)cc1 13842572 GHBWTZSJFIFSRA-UHFFFAOYSA-N 377.473 4.403 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1C 13849614 CGIUSUSRRHTOFI-OAHLLOKOSA-N 396.516 4.248 0 40 GIAB CCOc1ccc(C(C)=O)cc1CN1CCC(C(=O)c2ccc(OC)cc2)CC1 14325636 GXEMCTGUCZOCOT-UHFFFAOYSA-N 395.499 4.391 0 40 GIAB COc1ccc(-c2noc(-c3cc(-c4cc(C)ccc4C)n[nH]3)n2)cc1OC 16846828 BXMUEJMKMKYGQL-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB COc1ccc([C@@H]2[C@@H](NC(=O)C[C@@H](C)n3ccnc3C)[C@H]3CCCC[C@H]32)cc1 19287647 OBTLZZMYKIUSHR-MMGNGDMDSA-N 381.520 4.240 0 40 GIAB COc1ccc([C@@H](NC(=O)[C@H](C)n2ccnc2C(C)C)c2ccccc2)cc1 19454319 MHLXAUJMUDUQIU-UWJYYQICSA-N 377.488 4.482 0 40 GIAB CC[C@H](C(=O)N1CCC[C@](O)(c2ccc(F)cc2)CC1)n1cnc2ccccc21 19499401 JHWBLXJADVTUNO-NFBKMPQASA-N 395.478 4.027 0 40 GIAB Cc1cc(C)n(Cc2c(C(=O)Nc3nc4c(s3)CCCCCC4)noc2C)n1 19574370 XZUUJRZPJCCEAS-UHFFFAOYSA-N 399.520 4.212 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ncc(-c4ccc(F)cc4)n3C)cc2)n1 19660081 FPVXCNPKSNYCEG-UHFFFAOYSA-N 389.434 4.281 0 40 GIAB CC(=O)N1CCC(c2ccc(C(=O)NC3(c4ccccc4)CCCC3)cn2)CC1 19708232 NKWUHELRQAJSAZ-UHFFFAOYSA-N 391.515 4.007 0 40 GIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1ccc(OC)c(OC)c1 20491957 CPOMLFWXMOIQPH-KRWDZBQOSA-N 377.868 4.173 0 40 GIAB Cc1ccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)c(C)c1 20738769 GJTWUZBKKDIRQO-NRFANRHFSA-N 392.846 4.372 0 40 GIAB COc1ccc(CCNC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1 21889560 AFRMUHGJMZVRFU-UHFFFAOYSA-N 386.801 4.138 0 40 GIAB CCn1cc(C(=O)Nc2cccc(F)c2)c(=O)c2cc(C(F)(F)F)ccc21 22236749 RUAJFVYMJMAQIZ-UHFFFAOYSA-N 378.325 4.432 0 40 GIAB COC(=O)C1=C(C)N(CCc2cccs2)C(=O)N[C@@H]1c1ccc(Cl)s1 22831938 YVWABISBNGTTJP-OAHLLOKOSA-N 396.921 4.219 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)c(C)c1 24453338 AFURZRMOQJEQBH-UHFFFAOYSA-N 399.874 4.421 0 40 GIAB Cc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c2ccccc2)cc1 25904069 CKIIEBBZXKRXLH-OFNKIYASSA-N 388.442 4.466 0 40 GIAB Clc1cc(CNC[C@@H](c2ccco2)N2CCCC2)cc2c1OCCCO2 26308094 OGUSALAZAXEFAM-KRWDZBQOSA-N 376.884 4.021 0 40 GIAB C[C@@H](NC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)[C@H]1CCCO1 26398919 BBDNAOVEKYGOGZ-MLGOLLRUSA-N 393.940 4.406 0 40 GIAB Cc1ccc(C)c(OC[C@H](O)COc2ccc(NC(=O)c3ccco3)cc2)c1C 27213533 RSRNBOJTJBAWFX-LJQANCHMSA-N 395.455 4.276 0 40 GIAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1cccc2ccccc12 27530294 JVIPUVYHSNIMFX-JOCHJYFZSA-N 394.902 4.297 0 40 GIAB Cn1cnc(S(=O)(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1Cl 27943487 VSHKJSHTWBFMLW-UHFFFAOYSA-N 397.283 4.085 0 40 GIAB CCOC(=O)c1c(CSc2nnnn2C2CCCC2)nc2ccccc2c1C 31044929 HEIJTMSQEWCUFH-UHFFFAOYSA-N 397.504 4.114 0 40 GIAB Cc1ccc(C)n1-c1nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2s1 32091542 BOILAIIAJDARCX-UHFFFAOYSA-N 390.468 4.055 0 40 GIAB O=C(Cc1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 32983622 UFVFRLNNSMMTRD-INIZCTEOSA-N 394.496 4.016 0 40 GIAB COc1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)cc1O 36748105 KHWQGKZDYIGOLH-DEDYPNTBSA-N 385.419 4.437 0 40 GIAB Cc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2C)cc1 38486827 IANBLJQUJWSWRO-UHFFFAOYSA-N 376.441 4.403 0 40 GIAB O=C(Cc1ccccc1Cl)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38518939 WBSSQCBJKSCOQK-UHFFFAOYSA-N 399.853 4.478 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1 38651710 OJJCVTUVXZNDLD-UHFFFAOYSA-N 389.480 4.381 0 40 GIAB Cc1nn(-c2ccccn2)c2ncc(C(=O)N[C@@H](c3ccccc3)C(C)C)cc12 40089930 QMSIXQOTWBRJQX-OAQYLSRUSA-N 385.471 4.251 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)cc1 40146966 PZZNCSOLEKXIMQ-FIIODCPWSA-N 391.515 4.270 0 40 GIAB Cc1noc(-c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)n1 46012415 WRNPWZSOFOUOSZ-UHFFFAOYSA-N 377.322 4.081 0 40 GIAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(OC(F)(F)F)cc1 48202621 WTJJACCKQRKXNF-UHFFFAOYSA-N 375.306 4.420 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 48272214 KICNWBRRXXGTNL-CYBMUJFWSA-N 384.288 4.002 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCN2Cc2coc(-c3cccs3)n2)cc1 48286035 LIHAFRKEXZDLPY-QGZVFWFLSA-N 383.473 4.015 0 40 GIAB Cc1cc2oc(=O)cc(CN3CCN(c4ccccc4O)CC3)c2cc1C(C)C 58159143 VWXWZBAYTVYTHK-UHFFFAOYSA-N 392.499 4.253 0 40 GIAB C[S@](=O)c1ccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)cc1 58408366 QUCMJZSUKSNXPK-HHHXNRCGSA-N 392.452 4.162 0 40 GIAB O=C(O)Cc1csc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)n1 62714440 CESKTZKSYRXHKZ-MDZDMXLPSA-N 394.452 4.001 0 40 GIAB CCc1c(C)noc1-c1cnc(N2CCCCCC2)nc1-c1cnc(C)cn1 72337675 CNHJURQIUSEREV-UHFFFAOYSA-N 378.480 4.148 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)c1ccc(OC(F)(F)F)cc1 77200751 PSNBWBFEKCQVSJ-UHFFFAOYSA-N 390.361 4.137 0 40 GIAB CCN(CC)CCN(CCC(F)(F)F)CC(=O)Nc1ccc(C)cc1Cl 79053515 HFQYTKWIGRZNKA-UHFFFAOYSA-N 393.881 4.183 0 40 GIAB CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCOc1ccccc1C 82086741 VRFLGUPWALIDKC-OAQYLSRUSA-N 377.488 4.497 0 40 GIAB O=C(NCc1ccccc1)C1CCN(CCOc2cccc3ccccc23)CC1 89835029 RPPIFDRYZONRKB-UHFFFAOYSA-N 388.511 4.247 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cc1c(C)noc1C 90593237 QNKYVHHUUDSLPC-UHFFFAOYSA-N 375.881 4.236 0 40 GIAB CCOc1ccccc1NC(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 96121755 AQBJZSABYLTCKS-UHFFFAOYSA-N 391.475 4.043 0 40 GIAB COc1cccc([C@H](CNC(=O)NC(c2ccccc2)c2ccccc2)OC)c1 96390709 AISAZUHUKDVDPK-QFIPXVFZSA-N 390.483 4.472 0 40 GIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 100823426 FYOQZXZMHZKLLH-QQRKTFAASA-N 386.879 4.471 0 40 GIAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)/N=c1/sccn1C 105000198 PXPGXBIRJXLJIV-ZGIZLIOWSA-N 391.846 4.323 0 40 GIAB Cc1ccccc1CS(=O)(=O)c1nnc(-c2ccccc2F)n1CC(C)C 174639940 LFGIDCCQXBDKRM-UHFFFAOYSA-N 387.480 4.023 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 222456184 IEGDXSJEDDXMHL-NRFANRHFSA-N 384.495 4.009 0 40 GIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222735806 VBUCYKHIJXVZLR-RDTXWAMCSA-N 389.879 4.454 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C 222995600 NPLITXPWTMJNLF-FQEVSTJZSA-N 396.531 4.016 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1cccc2ccccc12 223556513 VPPGCVQWKBWTOX-LJQANCHMSA-N 379.456 4.201 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)NCCCN1CCc2ccccc21 223711964 NDDZGBRMPWNFIB-UHFFFAOYSA-N 392.927 4.281 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224705193 HIELNYSTBOBYJN-SFHVURJKSA-N 384.545 4.031 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224765980 QSMCEYTZDHUCNP-FQEVSTJZSA-N 380.532 4.098 0 40 GIAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(N2CCCCC2)cc1 224959675 PNZIIBDSTVFLCE-UHFFFAOYSA-N 382.888 4.411 0 40 GIAB CC(C)Oc1cccc(CCCNC(=O)COc2cccc3c2CCCC3)c1 225078854 GKZSDQIKHQKBMZ-UHFFFAOYSA-N 381.516 4.480 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1N1CCCC1=O 225207866 BZWQPUFLLISCMM-QGZVFWFLSA-N 392.499 4.407 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1 225606603 DQOADUXGWNEWDM-QFIPXVFZSA-N 376.541 4.187 0 40 GIAB O=C(NCC1CCN(c2cccnc2)CC1)c1ccc(-c2ccsc2)cc1 225655676 BOFJBMOQUCJFDX-UHFFFAOYSA-N 377.513 4.457 0 40 GIAB COC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CCCc3cc(OC)ccc32)c1 225703517 WFFGQELZGDQWNW-GOSISDBHSA-N 384.501 4.154 0 40 GIAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1 226077313 XGSWUYDZIAKHAF-CQSOASKCSA-N 387.483 4.099 0 40 GIAB O=C(O)c1ccccc1-c1ccc(CN2CCC[C@H](Cc3ccccn3)C2)o1 257217525 CZIUSYOLVSEJRG-QGZVFWFLSA-N 376.456 4.495 0 40 GIAB Cc1cc(-c2c(C)noc2C)nc([C@H]2CCCCN2C(=O)c2ccc(O)cc2)n1 257312809 UPPQKJRFLZZROV-LJQANCHMSA-N 392.459 4.130 0 40 GIAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccccc1Cl 409385205 JWSVAIJIKIJTJW-UHFFFAOYSA-N 393.827 4.172 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2sc(Cl)cc2C1 575616825 RTFPYMTWUQUIOC-UHFFFAOYSA-N 375.856 4.140 0 40 GIAB COc1ccc(CCC(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)cc1 585147888 GHCITHBPGHLJRZ-INIZCTEOSA-N 387.526 4.268 0 40 GIAB Cc1nc2cc(C(=O)N[C@H](C)[C@H]3CCCCO3)ccc2n1Cc1ccsc1 682674521 IZCVLTBRAGGYAB-JLTOFOAXSA-N 383.517 4.142 0 40 GIAB Cc1ccc(C)c(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)c1 1615119672 IZAORJGWJSVLMT-DEOSSOPVSA-N 396.506 4.231 0 40 GIAB O=C(c1ccc(CN2CCCCC2)cc1)N1CCC(N2CCCCCC2)CC1 2037834357 FHOBFEMQJHSJGP-UHFFFAOYSA-N 383.580 4.153 0 40 GIAB COc1cc(NC(=O)c2ccc(OC(F)F)c(OC)c2)c(OC)cc1Cl 652974 GYEHMKMTGGPVPV-UHFFFAOYSA-N 387.766 4.220 0 40 GIAB Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1 790812 OYWKAZTYRNKZSD-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)c1 929463 KEUIOEBZSAZAEM-UHFFFAOYSA-N 384.457 4.346 0 40 GIAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(N)=S)cc1 1268113 PXMBOKGELAYWOF-FARCUNLSSA-N 396.299 4.309 0 40 GIAB CCCSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3 1836751 XNMJINUFSUHKDC-UHFFFAOYSA-N 395.528 4.443 0 40 GIAB O=C(O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 1957741 AHGBZIHXVDHQIL-REZTVBANSA-N 399.038 4.366 0 40 GIAB Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12 2147730 CIXXVQRFXCWHJQ-UHFFFAOYSA-N 388.366 4.284 0 40 GIAB biogenic Cc1cccc(OCC(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)c1 2369535 OBDGYQWLOJHDNO-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB CCc1nc(SCC(=O)c2ccc3c(c2)OCO3)c2c3c(sc2n1)CCC3 2890954 SSLSHVQESUQMPY-UHFFFAOYSA-N 398.509 4.446 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N 3272685 RJSUJRBSXCTZCX-HNNXBMFYSA-N 395.532 4.212 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)OCC(=O)N1CCc2ccccc21 3303660 LBIBHZHYLNAKGL-UHFFFAOYSA-N 385.463 4.341 0 40 GIAB CC(=O)c1cccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)c1 3359603 ASCRTFUOKAGJDK-UHFFFAOYSA-N 375.424 4.486 0 40 GIAB C[C@@H](NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc(F)cc1 3417406 CYBGDHDGBSFOJA-CQSZACIVSA-N 395.430 4.024 0 40 GIAB O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 3491199 ZAKWAYUTIZMUQT-UHFFFAOYSA-N 389.282 4.039 0 40 GIAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 4026986 UQHKLJJUIGLUKP-SWZAUXJSSA-N 388.504 4.295 0 40 GIAB biogenic CC1(C)C[C@H]([C@@H](CCNC(=O)c2ccccc2C(=O)O)c2ccccc2)CCO1 4027720 KPPXEWKTJDJEAL-MOPGFXCFSA-N 395.499 4.494 0 40 GIAB biogenic CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)NC(C)(C)C 4161345 XKOLSXSQSFVCRJ-UHFFFAOYSA-N 398.532 4.037 0 40 GIAB CCCn1cc(S(=O)(=O)c2ccc(OCC)cc2)c(=O)c2cc(CC)ccc21 4193394 ZFLPDEXVMDWQFQ-UHFFFAOYSA-N 399.512 4.205 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(C)ccc1C 4943877 DYVSFDQNLREIJU-UHFFFAOYSA-N 395.459 4.033 0 40 GIAB O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)NC1CCCCC1 4967165 BBWUIYMVRHQODL-UHFFFAOYSA-N 390.509 4.138 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2Cl)cc1 5116486 RJCFXBSRPKEOOQ-NSHDSACASA-N 380.227 4.380 0 40 GIAB Cc1ccc(CNC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1 5147326 GIYWZFUUSHVTPB-UHFFFAOYSA-N 379.460 4.369 0 40 GIAB CSc1nnc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)s1 5211515 RKWTVRQSNUHORW-LKBWSCCASA-N 383.608 4.073 0 40 GIAB COc1cc(C(=O)Nc2nc3c(SC)cccc3s2)cc(OC)c1OC 5299224 FYQXPMZKARLUOP-UHFFFAOYSA-N 390.486 4.296 0 40 GIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 5933180 FKWIROZZTGLPRY-SNVBAGLBSA-N 375.799 4.499 0 40 GIAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(N)=O)cc1 6205297 ZKLGKNSZNYQMCH-DEOSSOPVSA-N 395.462 4.174 0 40 GIAB CC(=O)c1nn(-c2ccc(Cl)cc2Cl)/c(=N/Nc2ccccc2)s1 6357118 WDHFMMSQELOKFT-SILNSSARSA-N 379.272 4.371 0 40 GIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccccc1 6401720 KTMGMYQJIKPRQG-OAHLLOKOSA-N 398.459 4.118 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 6549397 BQCPKMUKSPSMAU-CQSZACIVSA-N 396.520 4.041 0 40 GIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCC(Cc2ccccc2)CC1 6885085 PIJYBTNLNBPUSC-UHFFFAOYSA-N 392.528 4.045 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 7382325 NDXKDBKRVRNXCC-UHFFFAOYSA-N 386.923 4.365 0 40 GIAB O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc(OC(F)(F)F)cc1 7725371 LAHDIMPLNYAHJI-UHFFFAOYSA-N 381.379 4.333 0 40 GIAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)c(Cl)c1 8075414 ZZIVGZHZUPGZGK-ABROSTTOSA-N 378.875 4.139 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cnn(-c2ccccc2)c1 8132012 XPBXYDQRJDEYMQ-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CNC[C@H]1CCCO1 8133106 MNESJBJPZLYOQI-HXUWFJFHSA-N 381.451 4.381 0 40 GIAB O=C([C@@H](NCc1ccccc1CN1CCCCC1)c1ccccc1)N1CCCC1 8734373 SSXHACWWYFQKSW-DEOSSOPVSA-N 391.559 4.126 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C)c1C 8816036 BIJBRUJXEXESPL-HXUWFJFHSA-N 379.460 4.081 0 40 GIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc[nH]4)n3C)cc2C1 9583768 HORCKBUUGGCEAP-LBPRGKRZSA-N 386.546 4.362 0 40 GIAB Cc1nc2c(C)cccn2c(=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1 9617566 RCDDCMMUCGZMEJ-UHFFFAOYSA-N 383.451 4.160 0 40 GIAB CCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1 11239035 CIGGHUOLUAFRTK-UHFFFAOYSA-N 393.462 4.171 0 40 GIAB O=C(CNc1cccc(Cl)c1Cl)Nc1ccc(N2CCCC2=O)cc1 11622739 CHDAOKDSDUKYHU-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695460 SVMTZFXSITWHTA-UHFFFAOYSA-N 394.250 4.212 0 40 GIAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C)c3ccccn23)cc1 12341991 JCUQJXDPNUPIOK-UHFFFAOYSA-N 399.450 4.322 0 40 GIAB O=C1CCCCC[C@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 12375496 ZKZMTUVJGSWYTM-VGOFRKELSA-N 383.875 4.224 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Oc2cc(Cl)cc(Cl)c2)cc1OC 12730121 QCVKXIBSZISLNB-NSHDSACASA-N 384.259 4.094 0 40 GIAB COc1ccc(NC(=O)c2cccc(NC(N)=O)c2)cc1Cc1ccccc1 12778039 LQYWXBPAZWKTBC-UHFFFAOYSA-N 375.428 4.029 0 40 GIAB CCOc1ccccc1CS[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15493289 FCADDSVMMPWNLK-HNNXBMFYSA-N 398.528 4.471 0 40 GIAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)c2ccccc2S1 15513068 SEJIMXVAOKLHFF-CYBMUJFWSA-N 398.513 4.141 0 40 GIAB COc1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2)cc1OC 16846810 KVCCFONYQPLGPZ-UHFFFAOYSA-N 382.807 4.464 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)on1 19121831 VDLJVWNBFFGNDP-IBGZPJMESA-N 394.450 4.184 0 40 GIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N(Cc1ccccn1)C1CCCC1 19288890 BGWLJNDTELMIPM-UHFFFAOYSA-N 378.451 4.206 0 40 GIAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccn2)C1 19374146 DURHKMYKZKNRDK-VWLOTQADSA-N 385.511 4.059 0 40 GIAB Cc1nc([C@H]2CCCN(C(=O)C(C)C)C2)nc2c1CCCN2Cc1ccccc1 19706565 MCVRWZNDJKGRAL-FQEVSTJZSA-N 392.547 4.100 0 40 GIAB CCc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4F)cc3n2)cc1 20610222 PIKNQPFQOIHDCZ-UHFFFAOYSA-N 390.418 4.140 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1coc2cc3c(cc12)CCC3 21908338 YRKNWZJJUXXEFX-UHFFFAOYSA-N 377.440 4.241 0 40 GIAB CN(C)C(=O)c1cccc(NCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 23902146 KUTKGOHYSACLLK-UHFFFAOYSA-N 399.800 4.111 0 40 GIAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 24067273 IUMHEGUXAVLUJZ-ZIAGYGMSSA-N 375.852 4.064 0 40 GIAB Cc1csc(=O)n1CC(=O)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1 24658943 OKMDVEZSOGWRLA-FQEVSTJZSA-N 398.553 4.064 0 40 GIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1 25414174 ORMSJNJIGOZVGS-LJQANCHMSA-N 388.895 4.441 0 40 GIAB COC(=O)c1cccc(COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1 26704537 LJSIGOHXLZNDPL-UHFFFAOYSA-N 385.416 4.177 0 40 GIAB CN(CC(=O)Nc1ccc(SCc2cccnc2)cc1)C(=O)c1ccccc1 30612144 XDXPWDPQZGOECU-UHFFFAOYSA-N 391.496 4.085 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C12CC3CC(CC(C3)C1)C2 30682123 IZRJNXPBKMGJHT-SCUMNGBJSA-N 390.568 4.355 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1Cl 30757518 INGVIOMYNRLIRF-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB Cc1cc(C)cc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)c1 32088813 DNGVGUHWXLJKEZ-NRFANRHFSA-N 392.846 4.372 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc12 32819223 FYWUPSFDDMEAEL-IBGZPJMESA-N 396.560 4.191 0 40 GIAB O=C(NCCc1ccc2c(c1)OCO2)c1cccc(OCc2cccs2)c1 32914250 HKPUCARTPJQDND-UHFFFAOYSA-N 381.453 4.028 0 40 GIAB COc1cccc(NC(=O)c2cnc3c(-c4ccc(F)cc4)cnn3c2C)c1 36359333 AUPPUAMDHJLYQW-UHFFFAOYSA-N 376.391 4.105 0 40 GIAB CN(Cc1ccccc1)C[C@H](O)c1ccc2c(c1)CCCN2C(=O)C(C)(C)C 36741251 YYKYFVVGULHFSQ-QFIPXVFZSA-N 380.532 4.177 0 40 GIAB CC(=O)Nc1nc(COC(=O)c2c3c(nc4ccccc24)CCCCC3)cs1 39547119 ILFCWMWUBGSCBM-UHFFFAOYSA-N 395.484 4.276 0 40 GIAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccc(F)cc1 44893520 TWXMSVFVQNMXEA-QGZVFWFLSA-N 394.406 4.007 0 40 GIAB COCCn1c(C)cc2cc(NC(=O)c3ccc4c(c3)OCCCO4)ccc21 46077705 AKNFMHOKVNEFRC-UHFFFAOYSA-N 380.444 4.010 0 40 GIAB CC(C)c1nc(CN2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)cs1 58107872 IQSYSHXZVNVCDC-UHFFFAOYSA-N 393.940 4.476 0 40 GIAB CCSc1nnc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)s1 58405798 JEJAJIKXMXJTKT-UHFFFAOYSA-N 386.467 4.095 0 40 GIAB COc1c(C)cnc(CN(C)C(=O)c2cc(-c3ccccc3Cl)[nH]n2)c1C 58416957 NHCWKSFSUKMUNU-UHFFFAOYSA-N 384.867 4.023 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(F)cc3)oc12 67299007 VMOJQWQFWWCOOJ-LVWGJNHUSA-N 392.386 4.336 0 40 GIAB Cc1nnc(NC(=O)CCn2ccc3cc(OCc4ccccc4)ccc32)s1 71285688 MWUNGROBAJJAMW-UHFFFAOYSA-N 392.484 4.409 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(Cc3cccnc3)C2)n1 72345959 KKUVOENTSZDNIY-QGZVFWFLSA-N 379.895 4.154 0 40 GIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3oc(C)nc3C)CC2)n1 72362711 XSRMLCKNLWQHQJ-UHFFFAOYSA-N 392.459 4.202 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1cccc(Nc2ccc(F)cn2)n1 72375285 QPNXWLANRLELSD-IBGZPJMESA-N 394.425 4.405 0 40 GIAB O=C(COc1ccc2ccccc2c1)NC1CCN(CCc2ccccc2)CC1 84528902 JQQBQLXAJNXZFB-UHFFFAOYSA-N 388.511 4.042 0 40 GIAB CN(C)c1ccc([C@@H](O)CNC(=O)c2ccccc2Oc2ccccc2)cc1 90611803 AONJMCJCVHSCED-NRFANRHFSA-N 376.456 4.008 0 40 GIAB CC(C)Cc1nc(CN2CCCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 95347307 MOOKFJLSZZHNHE-IRXDYDNUSA-N 392.544 4.022 0 40 GIAB C[C@@H](C(=O)Nc1ncc(Br)cc1Br)c1ccccc1 95471002 RHTMVULAYUENKH-SECBINFHSA-N 384.071 4.349 0 40 GIAB CCCCS[C@H](C)C(=O)OCc1cc(=O)c(OCc2ccccc2)co1 95963924 FMVXPLGMQQCIJC-OAHLLOKOSA-N 376.474 4.184 0 40 GIAB CCc1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1 96820718 MISCCDNARPIYNP-HMMYKYKNSA-N 385.427 4.132 0 40 GIAB COC(=O)CN[C@@H](c1ccc(C)cc1)c1ccccc1NC(=O)c1ccccc1 97165857 CLCDZSIYNDTFEA-QHCPKHFHSA-N 388.467 4.099 0 40 GIAB O=S(=O)(NC1CCCCC1)c1cc(Br)cc(C(F)(F)F)c1 98072700 LPZCZJPMBDXPCA-UHFFFAOYSA-N 386.233 4.079 0 40 GIAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccccc1 100423038 GZEMZGFSTVNJRC-PMACEKPBSA-N 379.504 4.402 0 40 GIAB O=C1/C(=C/C2=Cc3cc(Cl)ccc3OC2)NC(=S)N1c1ccccc1F 102203761 CXVCZGFCZIPKJG-NVNXTCNLSA-N 386.835 4.060 0 40 GIAB O=c1nc2n(nc1-c1ccc(F)cc1)[C@H](c1ccc(F)cc1)Nc1ccccc1-2 102347259 IUVXYKCIHOBVTF-HXUWFJFHSA-N 388.377 4.223 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccnc2)C[C@@H](c2cccc(Cl)c2)C1 102676602 NMMIKHNNVREMII-AUUYWEPGSA-N 377.835 4.392 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 136534189 ZAOWNMUBCBAZFY-KDURUIRLSA-N 376.456 4.181 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 222784106 VIDTZKATKXVFPA-QGZVFWFLSA-N 384.495 4.009 0 40 GIAB CCCC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NCC 223361431 GMIKWOOBAXXNCS-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224163668 FJCBNMGTFQHEPR-NRFANRHFSA-N 394.559 4.344 0 40 GIAB CCOCc1cc(C(=O)Nc2ccc(Br)cc2F)ccc1OC 224405865 REXSLHGAMAFHNG-UHFFFAOYSA-N 382.229 4.386 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1F 225100214 HEZZOGKOOFJBSH-UHFFFAOYSA-N 387.432 4.452 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2)no1 225470575 XAYDPPLUZRPKOS-INIZCTEOSA-N 391.471 4.041 0 40 GIAB Cc1ccc(OCCNC(=S)Nc2ccc(Br)c(C)c2)cc1 225562057 RRSKPAZGFPMIPU-UHFFFAOYSA-N 379.323 4.431 0 40 GIAB COc1cccnc1NC(=S)NCCCSCc1ccc(Cl)cc1 225611126 NLSBGNGQRFTKHI-UHFFFAOYSA-N 381.954 4.354 0 40 GIAB O=C(Nc1ccc(F)cc1Br)c1ccnc(O[C@@H]2CCSC2)c1 225724521 RORQJOXQYHHZTM-GFCCVEGCSA-N 397.269 4.120 0 40 GIAB COc1cccc(-c2noc(CCC(=O)NCc3cccc4ccccc34)n2)c1 225825531 JGNJGPSXEDMCDG-UHFFFAOYSA-N 387.439 4.147 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 225860259 VKIJAWZREZSRSC-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3CCC[C@H](C)C3)cc2)CCCCC1 260814718 MXUUBFHYCXBPND-IBGZPJMESA-N 388.552 4.475 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1F 408622612 PPOCZYBSIDJHKG-UHFFFAOYSA-N 382.357 4.494 0 40 GIAB CCc1c(NC(=O)N2CCC(c3ccon3)CC2)cnn1-c1ccc(Cl)cc1 606445931 DJPDTDXZJWCDFI-UHFFFAOYSA-N 399.882 4.488 0 40 GIAB Brc1ccc(-c2n[nH]cc2CN2CCC(c3cc[nH]n3)CC2)s1 628161565 IIRFIBDEPDFFGY-UHFFFAOYSA-N 392.326 4.003 0 40 GIAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1570006117 MENQCIVHHONJLU-VOVZHTNUSA-N 398.565 4.422 0 40 GIAB O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccc(O)cc1F 1634809937 CCMBANZFFZGMMY-GFCCVEGCSA-N 383.250 4.237 0 40 GIAB CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4ccccc34)CC2)n1 1775968161 LDDPIJBRMKVXLK-UHFFFAOYSA-N 389.499 4.171 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccccc2F)cc1 1067177 SZLKPRYOAXRZIT-KRWDZBQOSA-N 390.505 4.447 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1 2240992 SXZZUBFJQKNSEI-UHFFFAOYSA-N 392.937 4.335 0 40 GIAB Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)N(C(C)C)C(C)C 2780642 OXRFRKDSLUIVEO-UHFFFAOYSA-N 384.240 4.008 0 40 GIAB O=C(COc1cccc(Br)c1)OCc1nc2ccccc2s1 3248878 HECWBLXQPUYHLC-UHFFFAOYSA-N 378.247 4.181 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 3305259 HPHDTNRWENVHSK-OCCSQVGLSA-N 379.576 4.450 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1 3393623 HNUPQPKMTKYECX-OUKQBFOZSA-N 389.455 4.122 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCCC[C@@H]3C)s2)c1C 3463317 MRBPSNAROPFZQT-ZDUSSCGKSA-N 376.551 4.392 0 40 GIAB Brc1ccc(-c2ccc3nnc(SCc4cccnc4)n3n2)cc1 4273126 CMBZHUAKTBCYNZ-UHFFFAOYSA-N 398.289 4.241 0 40 GIAB CC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 4288545 BORVKOYJBNFFKG-BXKMTCNYSA-N 392.499 4.326 0 40 GIAB COc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1F 4488596 KLGYUWSIXWEDJS-UHFFFAOYSA-N 395.430 4.432 0 40 GIAB COc1cc2cc3c(N)c(C(=O)NCc4cccs4)sc3nc2cc1OC 4848869 WJBPCDGMZJGRGJ-UHFFFAOYSA-N 399.497 4.040 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N[C@@H]4C[C@@H](C)CC(C)(C)C4)sc3nc12 4882677 DDDYVOVNAYOQHF-TZMCWYRMSA-N 383.517 4.162 0 40 GIAB Cc1cccc2sc(NC(=O)c3cccn(Cc4ccccc4)c3=O)nc12 4940330 ULODGJAZSDLBNC-UHFFFAOYSA-N 375.453 4.067 0 40 GIAB O=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc2c(c1)CCCC2 5156015 XYVHJUQLZGPWPD-FQEVSTJZSA-N 390.266 4.285 0 40 GIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=O)Nc2cccs2)c1 5256341 ADWRAJFVYBTRRO-LJQANCHMSA-N 383.473 4.204 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc(F)cc2)c1=O 5268945 UCHWMEDDCOGXCN-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(N)=O)C1 5902058 BXHHJUQEWCOKAT-SNVBAGLBSA-N 391.924 4.299 0 40 GIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 6386299 NCHXJUSIIXXDQN-UHFFFAOYSA-N 396.299 4.469 0 40 GIAB O=C(Nc1cc(Cl)ccc1N1CCCC1)C1=NN(c2ccccc2)C(=O)CC1 6672186 BGJHKEOFFKRVBE-UHFFFAOYSA-N 396.878 4.062 0 40 GIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1cccc(Br)c1 7069817 WBNYCICTNLMGHU-UHFFFAOYSA-N 390.212 4.210 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)OCc1ncc(-c2ccc(Cl)cc2)o1 7154871 KNYPBVYPXZPWTJ-KRXBUXKQSA-N 383.787 4.480 0 40 GIAB Brc1ccc(OCCSc2nc(-c3ccccc3)n[nH]2)cc1 7471869 IMGNUSMHQZOKNZ-UHFFFAOYSA-N 376.279 4.405 0 40 GIAB COCCCNc1nc2c(-c3cccc(F)c3)nnn2c2ccc(Cl)cc12 7616001 JQSKKQWTPOCLQS-UHFFFAOYSA-N 385.830 4.185 0 40 GIAB Cc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2c(Cl)cccc12 7718890 IQJOGZOLIABQSD-UHFFFAOYSA-N 383.879 4.399 0 40 GIAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2nnc(C3CC3)s2)n1 7735208 PWVVJQFGTNUSBM-UHFFFAOYSA-N 397.529 4.367 0 40 GIAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 7807771 QSBVUJRDHGQKAP-AWEZNQCLSA-N 388.773 4.345 0 40 GIAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 8073957 SOCVHXZQYBLRNO-INIZCTEOSA-N 391.540 4.454 0 40 GIAB O=C(NCc1ccccc1)c1ccccc1OCc1nc(-c2cccs2)no1 8223337 ALXCOPLOCVIENN-UHFFFAOYSA-N 391.452 4.307 0 40 GIAB CC[C@@H](CO)NCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 8326331 QFFWVALKZGDQNY-HNNXBMFYSA-N 384.303 4.442 0 40 GIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC3CCCCC3)o2)cc1 8401659 HXEDJDZRWJXDFO-AWEZNQCLSA-N 389.521 4.312 0 40 GIAB Cc1cc(Br)cc2cc(C(=O)Nc3ccccc3F)c(=O)oc12 9239370 VJIULFHAIRGHMV-UHFFFAOYSA-N 376.181 4.255 0 40 GIAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccncc2)cc1 9461428 PFVONDUIWGPIPB-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CCc1nnc(NC(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c23)s1 11659716 ILERCXFGZKEZMO-UHFFFAOYSA-N 383.433 4.074 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(OCC(C)C)cc2)cc1 12111288 GBKAFSXGXSHLIM-UHFFFAOYSA-N 381.432 4.422 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1OC 12604401 JEIPPTLIFDCKTQ-XSSIKURBSA-N 391.471 4.347 0 40 GIAB C[C@@H](Sc1ccccc1C(=O)O)C(=O)Nc1ccc(N2CCCCC2)cc1 12634101 KTAYTZRRGTVZML-OAHLLOKOSA-N 384.501 4.494 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1 12764574 OXSOSVXILNITMJ-UHFFFAOYSA-N 392.846 4.453 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(C(C)(C)C)cc1 12976896 WCRSGTKLDFBRST-KRWDZBQOSA-N 391.519 4.196 0 40 GIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C)cc(C)c1)C2=O 13069872 AJRZUXVUTAWAMX-UHFFFAOYSA-N 399.535 4.159 0 40 GIAB CC1CCN(C(=O)[C@H](C)Sc2nnc(Nc3ccccc3F)s2)CC1 13137809 UODASWUBTIKOQB-LBPRGKRZSA-N 380.514 4.160 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 13684554 PKOOLTPDVBSGMX-UHFFFAOYSA-N 392.455 4.152 0 40 GIAB CCOC(=O)Nc1ccccc1C(=O)Nc1c(C)nn(-c2ccccc2)c1C 14405218 PLKNFLHSHCJXKO-UHFFFAOYSA-N 378.432 4.310 0 40 GIAB COc1ccc(NC(=O)c2c(C)nc(Nc3nc(C)c(C)s3)nc2C)cc1 14607520 KQHYKHSVZSYOSB-UHFFFAOYSA-N 383.477 4.171 0 40 GIAB COc1ccc(OCCNC(=O)c2cccc(OCc3ccccc3)c2)cc1 15615471 OFXZBLLGTFCVCK-UHFFFAOYSA-N 377.440 4.083 0 40 GIAB CCOC(=O)[C@@H]1CCCN(Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)C1 16695717 LSLFUYBBYJAPSU-UZUQRXQVSA-N 399.462 4.209 0 40 GIAB Cc1ccsc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 17974272 MXCTVCZDEWFCDX-UHFFFAOYSA-N 390.814 4.439 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@@H]2C1 18148885 DNGSBIQSIWTNIL-VQTJNVASSA-N 375.424 4.060 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(=O)[C@@H]1CC=CCC1 19017455 BLVPXYHJDRSFBB-MSYGRNIXSA-N 398.522 4.268 0 40 GIAB C[C@H](C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)n1ccnc1 19080730 DQXBLXCPGQJBOA-LLVKDONJSA-N 380.395 4.149 0 40 GIAB O=C(Cn1ccc(-c2ccsc2)n1)Nc1nn(CC2CC2)c2ccccc12 19218191 CMWSUDGUAUAASC-UHFFFAOYSA-N 377.473 4.010 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccc(F)cc2)c1C 19558569 JJLJAZZRTXSJKK-LJQANCHMSA-N 395.482 4.291 0 40 GIAB CCc1ccc(N2C(=O)C[C@@H](NCC(c3ccccc3)c3ccccc3)C2=O)cc1 19925788 RBOLCDLCRARKTC-XMMPIXPASA-N 398.506 4.303 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCSC2CCCCC2)cc1OC 20492870 VDFSFVJPNHGENN-CQSZACIVSA-N 383.579 4.367 0 40 GIAB Cc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1 20737289 FVZHGDIMIWASAV-FQEVSTJZSA-N 383.879 4.078 0 40 GIAB COc1cccc(-c2n[nH]c(SCc3cc(=O)c4cc(C)c(C)cc4[nH]3)n2)c1 21098853 ICUMLZZFDNELTI-UHFFFAOYSA-N 392.484 4.231 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2c(Cl)ccc3nsnc23)c(F)c1F 21595785 JVFNMJRGZMAYED-UHFFFAOYSA-N 391.733 4.162 0 40 GIAB CC[C@H](Nc1ccc2nc(N3CCCC3)sc2c1)C(=O)Nc1cc(C)on1 22793313 CNYMEYXAYDMIRM-AWEZNQCLSA-N 385.493 4.022 0 40 GIAB COC(=O)c1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)c(F)cc1F 22889850 UPOWNYDOXZUOMG-UHFFFAOYSA-N 378.133 4.450 0 40 GIAB COc1cc(COC(=O)c2ccc(-c3nc(C)no3)cc2)ccc1OC(F)F 22989432 QOQPCRHBKHUGAN-UHFFFAOYSA-N 390.342 4.012 0 40 GIAB Cc1cc(OCC(=O)NC[C@@H](c2cccs2)N2CCCC2)cc(C)c1Cl 27582104 QPKRLABKIUFVHQ-KRWDZBQOSA-N 392.952 4.350 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)c3cnn(-c4ccccc4)c3)cc2)CC1 29358403 PXAIFVXJBZWZNF-UHFFFAOYSA-N 388.515 4.034 0 40 GIAB C[C@H]1CCc2[nH]c3c(C(=O)NCc4ccc(N5CCCC5)nc4)cccc3c2C1 30634111 SGYLALBUQPUHSL-INIZCTEOSA-N 388.515 4.218 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1 32816590 SLACTTKZORRMAA-UHFFFAOYSA-N 394.515 4.088 0 40 GIAB Cc1ccc(NC(=O)c2c(C)oc3ncn(Cc4ccccc4)c(=O)c23)cc1C 35672372 XIVPBCXFEWYWEJ-UHFFFAOYSA-N 387.439 4.215 0 40 GIAB Cc1cc(C(=O)NCc2cccs2)c2c(C)nn(-c3ccc(F)cc3)c2n1 36616380 VIGBZXKVXHJSPQ-UHFFFAOYSA-N 380.448 4.168 0 40 GIAB CCCOc1cc(S(=O)(=O)N2CCCC[C@H]2CC)ccc1Br 41096765 XXGFPVSFAARRCV-CYBMUJFWSA-N 390.343 4.191 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 48368303 RQNLWPWIEMRGQI-INIZCTEOSA-N 392.430 4.162 0 40 GIAB CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccccc1OC)C3 54278250 XCOUKVPIXBNCCC-UHFFFAOYSA-N 379.456 4.333 0 40 GIAB O=C(NCCCN1CCc2ccccc21)c1ccc(COc2ccccc2F)o1 58109579 ZMQCZPQPTISWQF-UHFFFAOYSA-N 394.446 4.180 0 40 GIAB Cc1ccc(-c2csc3ncnc(NCCCNc4ncccn4)c23)cc1 59350189 QZWGDLHHZHFPIU-UHFFFAOYSA-N 376.489 4.371 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC1CC(C)(C)NC(C)(C)C1 70039000 JTBUSYLFXDOCRX-UHFFFAOYSA-N 386.462 4.202 0 40 GIAB O=C(c1[nH]c2ccccc2c1Cl)N1CCCN(Cc2ccc(F)cc2)CC1 70040120 ANTOTBLWMVRWQW-UHFFFAOYSA-N 385.870 4.309 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2 71281798 KNKFKXVAMBQVFP-PBHICJAKSA-N 398.532 4.218 0 40 GIAB COCC(=O)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72349255 MFGBSMQJAMEUNQ-OAHLLOKOSA-N 378.394 4.120 0 40 GIAB COc1cc(N[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc(OC)c1 79111437 UKTRNHONHWLALO-AWEZNQCLSA-N 391.418 4.090 0 40 GIAB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](c1ccccc1)SCC(O)=N2 79481371 OXFKWYVQXFNVGP-SFHVURJKSA-N 379.441 4.303 0 40 GIAB Cc1nn(C)c(C)c1CCN[C@H](C)C[C@H]1CCCCCN1C(=O)OC(C)(C)C 89505830 ZTLMRNFGONXOHT-VQIMIIECSA-N 392.588 4.127 0 40 GIAB O=C1CS[C@H](c2cccc(Cl)c2)c2c(O)nn(C3CCSCC3)c2N1 96118003 NYARVHWPBWCCSK-OAHLLOKOSA-N 395.937 4.085 0 40 GIAB CSc1cnn(-c2ccccc2)c1NC(=O)c1ccc2nc(C)c(C)nc2c1 97019761 FHAQXVNXSRLDSM-UHFFFAOYSA-N 389.484 4.407 0 40 GIAB C/C(=C\C(=O)N(Cc1ccccc1F)C1CCN(C)CC1)c1ccc(F)cc1 98009463 YQMBJAGQBJNKTA-BMRADRMJSA-N 384.470 4.491 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2 102999252 CPLCIEQZFQUVJY-BHPKHCPMSA-N 390.936 4.225 0 40 GIAB Cc1ccccc1C1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1 106942236 XDIRNUHXZFZWOG-UHFFFAOYSA-N 379.460 4.363 0 40 GIAB Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1 206448840 KIIZFRQBKUAESM-GPHNJDIKSA-N 391.467 4.022 0 40 GIAB Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)(C)O2 219204345 LMBLBHIMGOTXCZ-IBGZPJMESA-N 378.472 4.154 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)N(c1cccc(F)c1)S(C)(=O)=O 220476833 VIGYPIPBMMJCNL-OAHLLOKOSA-N 392.496 4.051 0 40 GIAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1cccc(C)c1)S(C)(=O)=O 220502904 QCGJSHHMIWZUIW-GOSISDBHSA-N 394.924 4.140 0 40 GIAB O=C(/C=C\c1cccs1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220896872 IKZMZAWJTDJGQZ-GXMNPTEKSA-N 385.514 4.354 0 40 GIAB CC(C)n1c(Cl)nc2cc(C(=O)NCCC(=O)Nc3ccccc3)ccc21 222548255 DZIHQDDENXWKFY-UHFFFAOYSA-N 384.867 4.029 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCCN1CCCc2ccccc21 222975569 UKACEOFWNVPNCL-JOCHJYFZSA-N 380.532 4.420 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)ccc1OC(C)C 223059025 AHYVILFRAKIEIW-QGZVFWFLSA-N 397.515 4.445 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1OCC 223140373 BAJZFKNXDYVAES-QGZVFWFLSA-N 397.515 4.447 0 40 GIAB CCC(CC)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224035962 AVLWJVZVGLCHSJ-UHFFFAOYSA-N 380.897 4.059 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224146909 LBLFNZMMELAIKW-QHCPKHFHSA-N 392.543 4.404 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 224543264 NMNJQQWODIDKHI-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 224554498 QMHJTJGXLBEDGF-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB COc1cccc(NC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 225760342 QJYQKMQHQOBHBL-UHFFFAOYSA-N 389.455 4.312 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)CCc1nc(-c2cccc(Cl)c2)no1 225809728 PGIQELPJHNXRJX-OAHLLOKOSA-N 383.879 4.460 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1 408923662 ZPVARMYGMASGTG-UHFFFAOYSA-N 376.330 4.205 0 40 GIAB O=C(Cn1ccc(C(F)(F)F)n1)N(Cc1ccccc1F)c1ccccc1 500322091 IBQXCBDDFDAWHR-UHFFFAOYSA-N 377.341 4.274 0 40 GIAB CCCn1c(C(=O)N2CCC[C@](CO)(c3ccccc3)C2)cc2ccccc21 513905473 LLYZJCOVVWVUTD-DEOSSOPVSA-N 376.500 4.218 0 40 GIAB C[C@@]1(O)CCN(CC2CCCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514289899 MEPYLRBUXVERPE-WPFOTENUSA-N 384.564 4.050 0 40 GIAB biogenic,in-vitro CCc1cccc2c1OCC[C@H]2NC(=O)[C@H](OC1CCOCC1)c1ccccc1 533960798 HBXJKKSFBARCEI-FYYLOGMGSA-N 395.499 4.126 0 40 GIAB Cc1nc(-c2ccc(Br)cc2)n(O)c1C(=O)OCc1ccccc1 575410882 ISSWCPBYJGNYEC-UHFFFAOYSA-N 387.233 4.215 0 40 GIAB COc1ccc(Cn2nc(C)c(CN3CCC[C@@H]3c3ccncc3)c2C)cc1 585084467 NXTGCJGFKUJSFY-HSZRJFAPSA-N 376.504 4.289 0 40 GIAB Cn1cc(CN2CCC[C@](O)(C(F)(F)F)CC2)c(-c2cc3ccccc3o2)n1 585084537 PXLHEFCQPJHZBK-LJQANCHMSA-N 393.409 4.113 0 40 GIAB Cc1cc(CC(=O)N2CCC[C@]2(c2c[nH]c3ccccc23)C(F)(F)F)no1 622980413 BKWWNIJPRPCUIY-SFHVURJKSA-N 377.366 4.087 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCO[C@H](C(F)(F)F)[C@H]1C 667043368 BRVZCNPVVRPARC-KDOFPFPSSA-N 393.409 4.164 0 40 GIAB CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccc(Cl)cc1Br 1772714774 TYPRYOUVEWNNNP-NSHDSACASA-N 392.677 4.013 0 40 GIAB Cc1cc(Cl)ccc1N1C(=O)N(CC2CC2)c2ccccc2S1(=O)=O 1889098439 ODDJOLXIWIPVJY-UHFFFAOYSA-N 376.865 4.194 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1 1889139187 GZUDTMHGWIUVID-UHFFFAOYSA-N 399.800 4.080 0 40 GIAB Cc1ccc(OCC2(O)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cc1C 2037916084 MITUBPBFBALJID-UHFFFAOYSA-N 391.870 4.142 0 40 GIAB O=C(C1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCSCC1 2298247532 BZNWHXZMBBLWBG-UHFFFAOYSA-N 380.557 4.063 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@H]3C2(C)C)c(C)c1 886769 XXQKEIOQSLYDIE-SZNDQCEHSA-N 382.533 4.394 0 40 GIAB CCn1ccc(CN(C)C(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)n1 2796390 BZLFDOGUDWYVPX-UHFFFAOYSA-N 387.867 4.309 0 40 GIAB CCOC(=O)C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)OCC 3126777 QYYXTKBBWQKASR-UHFFFAOYSA-N 393.233 4.219 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 3305257 HPHDTNRWENVHSK-JSGCOSHPSA-N 379.576 4.450 0 40 GIAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 4277942 LPTPPWYFCNPCTN-ZDUSSCGKSA-N 377.473 4.055 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3cccc(Cl)c3)cs2)cc1 4570869 IMOGGQLUSPBIOJ-UHFFFAOYSA-N 399.903 4.069 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)C(C)(C)C)c3ncnn32)cc1 4732776 PTDDDGYUQXXIKS-PMACEKPBSA-N 390.487 4.400 0 40 GIAB O=C(NCCc1ccccc1F)[C@@H]1CCCN(c2nc3ccccc3s2)C1 4967891 YKAJALSQYDFSQG-MRXNPFEDSA-N 383.492 4.011 0 40 GIAB CCCNC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 5025990 ZSJIGUFEDUBOCN-UHFFFAOYSA-N 397.841 4.088 0 40 GIAB COc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)cc1 5115304 JCQNTQJHUFDAKG-UHFFFAOYSA-N 389.908 4.167 0 40 GIAB COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)nc2c1 5121513 LYKDULLZIBUYLS-UHFFFAOYSA-N 395.937 4.228 0 40 GIAB COc1ccc(OCCCn2c(CN3CCCCC3)nc3ccccc32)cc1 5209331 WVMGSTBLGALXDV-UHFFFAOYSA-N 379.504 4.500 0 40 GIAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(Cl)cc1 5309456 CHSIRLWKLVUBMC-UHFFFAOYSA-N 398.919 4.300 0 40 GIAB COc1ccccc1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5332598 MZERAAPKSMNBLF-UHFFFAOYSA-N 383.448 4.403 0 40 GIAB COc1cc(OC)cc(-c2nnc(SCCOc3ccccc3F)o2)c1 5435379 RIMGXZBNMRMFDK-UHFFFAOYSA-N 376.409 4.064 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCCC2=O)cc1 5439852 FPALMFMFBUFLRM-UHFFFAOYSA-N 379.243 4.138 0 40 GIAB CCCN1C(=O)S/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C1=O 6323952 YIRNWALCAZAEQI-QGOAFFKASA-N 397.452 4.361 0 40 GIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 6349952 CMQFPBHQKZVEJU-UHFFFAOYSA-N 389.260 4.363 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2 6376271 WVLUVNIHDBLSBB-UHFFFAOYSA-N 394.515 4.119 0 40 GIAB CCCOc1ccc(C(=O)Nc2ccc(I)c(C)n2)cc1 6629691 RQWULMGGJBDIHD-UHFFFAOYSA-N 396.228 4.036 0 40 GIAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccccc1 6752860 UVGPBJVHHPNCAS-QFIPXVFZSA-N 391.471 4.143 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1 8209479 LZLWYZQCGQDCNW-UHFFFAOYSA-N 393.512 4.190 0 40 GIAB Cc1cccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 8276665 WSZRQTIPRXVKTF-UHFFFAOYSA-N 388.395 4.192 0 40 GIAB COc1ccc([C@H](C)NC(=O)NCc2ccc(C)cc2)cc1Br 8392756 RFPALKGDOGOXQK-ZDUSSCGKSA-N 377.282 4.327 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1c(C)cccc1C 8605038 VCNKKPQWHQFBBO-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB CC(=O)Nc1ccccc1OCC(=O)Nc1c(Cl)cccc1C(F)(F)F 8752742 LVLFADFWULLWQA-UHFFFAOYSA-N 386.757 4.335 0 40 GIAB Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c1 9117227 SSIKHTXZZIOVBP-UHFFFAOYSA-N 394.906 4.309 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COCc1cc(-c2ccc(F)cc2)on1 9436216 IIEWFYRERWHPRC-UHFFFAOYSA-N 390.798 4.298 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@@H](C)c1cccs1 10042725 IXWNOKBKCBDTRF-AWEZNQCLSA-N 378.501 4.371 0 40 GIAB COc1cc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c(OC)cc1Cl 10109441 FYQIMPQMPKXHLK-UHFFFAOYSA-N 387.863 4.448 0 40 GIAB Cc1cccc(-c2cc3ncc4c(n3n2)C[C@@H]2CC[C@H]4N2Cc2cnc(C)n2C)c1 12221587 WKMGNORSHHVILW-PGRDOPGGSA-N 398.514 4.008 0 40 GIAB CN(CCc1ccccn1)c1ncc(-c2ccsc2)c(-c2nccs2)n1 12222431 DNODNJGUNRYTRY-UHFFFAOYSA-N 379.514 4.403 0 40 GIAB CN(c1ccccc1)c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 12416453 SBTDQULRYAZNIQ-QNGOZBTKSA-N 383.476 4.225 0 40 GIAB O=C(CN1CCc2ccccc21)N1N=C(/C=C/c2ccco2)C[C@@H]1c1ccco1 12765984 VGVNWGLZSBADFN-LCCNJJIFSA-N 387.439 4.278 0 40 GIAB CCOc1ccccc1-c1noc(COc2ccc3c(C)cc(=O)oc3c2)n1 12804559 AXJFEVYJYDLCSR-UHFFFAOYSA-N 378.384 4.129 0 40 GIAB O=C(NCc1ccccc1OC(F)F)c1ccccc1C(=O)c1ccccc1 12827566 IPGHSXSQCNKKCS-UHFFFAOYSA-N 381.378 4.449 0 40 GIAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc(F)cc2)no1 12879950 XOMPTIPNOGWYDF-UHFFFAOYSA-N 387.164 4.412 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1coc(-c2ccc(C)cc2)n1 12937267 DPRIPSLKJZTUCW-UHFFFAOYSA-N 381.501 4.442 0 40 GIAB COc1ccc(C)cc1CN(C)C(=O)c1sc(NC(=O)c2ccco2)cc1C 12978196 JIAFNFFRYNOOKM-UHFFFAOYSA-N 398.484 4.491 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc(Cl)cc2)c1C 13040741 YNLVOULWIOFIMH-CQSZACIVSA-N 376.884 4.165 0 40 GIAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(Br)o1 13928513 UEQVWJFMFBXEFG-XFFZJAGNSA-N 397.022 4.149 0 40 GIAB CC(C)Cc1ccc([C@@H](C)NCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 14141735 OBWUNQVYARPBSL-QGZVFWFLSA-N 393.531 4.067 0 40 GIAB COc1cccc(-n2nc(C)c(CCC(=O)N(C)Cc3cccs3)c2C)c1 14252666 DUVCYXADSPCNBH-UHFFFAOYSA-N 383.517 4.150 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1 15608848 VGESHQDBPHCWLR-JWAFFJSPSA-N 388.414 4.468 0 40 GIAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2ccccc2)C1 15674140 IFPDPJJYUWRJKU-SJORKVTESA-N 389.377 4.063 0 40 GIAB biogenic,in-vitro CC(C)Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1 17028917 HLZPZBCPGQPGAR-UHFFFAOYSA-N 398.271 4.402 0 40 GIAB COc1ccc(Nc2ccc(NC(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)cc2)cc1 17593323 RENCHMZRNDEEAK-MRXNPFEDSA-N 393.487 4.168 0 40 GIAB Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1C 17748597 SIYHZHAUMQBYJZ-LDADJPATSA-N 375.453 4.400 0 40 GIAB FC(F)(F)c1cnc(N2CCC(c3nnc4ccccn34)CC2)c(Cl)c1 18060718 MNLGVLODCNCCKW-UHFFFAOYSA-N 381.789 4.181 0 40 GIAB CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3ccc(F)c(F)c3)CC[C@@H]21 19235213 DRPUNYXRJOAZNC-JTAQYXEDSA-N 384.470 4.110 0 40 GIAB CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(CC[C@@H](C)c1ccccc1)C2 19455717 HFGXBFDUGQTWPA-JPYJTQIMSA-N 392.547 4.102 0 40 GIAB Cc1cc([C@H](O)CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)c(C)s1 19567838 ZPBVWWLJPIATIQ-GOSISDBHSA-N 399.478 4.401 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)CSc1ccc(Cl)cc1 20151187 BAIJJBNIIZFVMD-UHFFFAOYSA-N 386.256 4.431 0 40 GIAB CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3 20841067 MEUXWRBYFODXBT-UHFFFAOYSA-N 385.558 4.326 0 40 GIAB COc1cccc(-c2n[nH]c(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2)c1 21099025 XIXKTYAUHQKDSO-UHFFFAOYSA-N 398.875 4.268 0 40 GIAB c1ccc(CN2CC[C@@H](NCc3ccc(-n4cnc5ccccc54)cc3)C2)cc1 21841285 ZNRVTZXTKBGQQV-JOCHJYFZSA-N 382.511 4.390 0 40 GIAB COc1ccc(-c2cc(-c3nn4c(-c5cccc(F)c5)nnc4s3)[nH]n2)cc1 22505206 LNKQPVZPDFREBM-UHFFFAOYSA-N 392.419 4.058 0 40 GIAB CCOc1cc(CN(Cc2cccnc2)C[C@@H]2CCCN2CC)c(C)cc1OC 22931882 YEVZCKAOCDOADW-QFIPXVFZSA-N 397.563 4.284 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1c2c(nn1-c1ccccc1)CCC2 22968080 KGVLTCCJWXWMKT-UHFFFAOYSA-N 390.468 4.259 0 40 GIAB O=C(CCC(=O)c1ccccc1)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1 25033032 FPQYJBGAIOPOPD-XMMPIXPASA-N 383.451 4.432 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)ccc21 26327489 ZXRWDWUBUPLPDT-UGKGYDQZSA-N 393.512 4.207 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 26935044 JKDBYZNDTXVSQR-MRXNPFEDSA-N 392.908 4.181 0 40 GIAB CN(CC(=O)Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1CCc2ccccc21 29487132 NUUMKVDRGYIBPJ-INIZCTEOSA-N 380.822 4.499 0 40 GIAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 30260234 RVPOEOPYVSFRCB-UHFFFAOYSA-N 396.249 4.122 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 30871145 MNJGPGARTOQKGU-KRWDZBQOSA-N 385.467 4.418 0 40 GIAB Cc1ccc(C(=O)N2CCN(Cc3ccc(-c4ccccc4)s3)CC2)cn1 32031572 WHCKCNXFBXBSSM-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB C[C@@H](Sc1nc2ccccc2n1C(F)F)C(=O)N1CCc2ccccc2C1 32752758 UYWNBWLDBCLHIB-CYBMUJFWSA-N 387.455 4.497 0 40 GIAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)NC1CCN(C(=O)c2ccco2)CC1 32802778 UMSLZIIWMSKVTK-UHFFFAOYSA-N 397.519 4.023 0 40 GIAB O=C(NCCNc1nc2ccccc2s1)c1ccc(CSC(F)F)o1 32828096 XVOWGKXCRVSJSG-UHFFFAOYSA-N 383.445 4.187 0 40 GIAB CCCN(Cc1ccc(C)cc1)Cn1nc(N(C(C)=O)C2CC2)sc1=S 32932595 FURAWESYBYWALN-UHFFFAOYSA-N 390.578 4.368 0 40 GIAB C[C@H](Cc1ccccc1)[n+]1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)on1 33856895 PGKQTFPLIZHIIO-CYBMUJFWSA-O 391.373 4.429 0 40 GIAB COc1ccccc1CNC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 35388538 OYDPIZSEANSODB-QHCPKHFHSA-N 392.524 4.021 0 40 GIAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3snnc3C)nc12 36691647 BYONSRWDBZWUOV-UHFFFAOYSA-N 395.513 4.261 0 40 GIAB O=C(Nc1ccccc1Br)c1n[nH]nc1Nc1ccc(Cl)cc1 38652353 YXGORVNMHBRTSA-UHFFFAOYSA-N 392.644 4.217 0 40 GIAB CCOc1ccc(CN(C)C(=O)Nc2ccc(OC)c(OC(F)F)c2)cc1 40104553 XBYKZKSQAIGJSW-UHFFFAOYSA-N 380.391 4.359 0 40 GIAB COc1cc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc1OC 40283426 CWJKCTXSZQBZRG-HNNXBMFYSA-N 397.406 4.161 0 40 GIAB C[C@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cc1 43456026 USHCVBCRNDEILH-JTQLQIEISA-N 395.228 4.242 0 40 GIAB Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 48334006 JPTAPRWARRCYGY-CABCVRRESA-N 382.460 4.244 0 40 GIAB Cc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1F 51317159 PQYPHBHRDYSCHM-UHFFFAOYSA-N 394.450 4.035 0 40 GIAB CCN(CC(=O)Nc1nnc(-c2sccc2C)o1)Cc1ccc(Cl)s1 58306847 KHUVUAQQSMXGRJ-UHFFFAOYSA-N 396.925 4.282 0 40 GIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccccc3)c3ccccc32)c(C)c1 59272833 PNNDQWJUJKOTBQ-VWLOTQADSA-N 385.463 4.311 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 72349399 ZXVUZKKYRGVTBK-HXUWFJFHSA-N 389.474 4.155 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 72349422 ZHPNOCAKQOVYLK-GOSISDBHSA-N 375.447 4.231 0 40 GIAB CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@H]2[C@@H]2CCCCC2=O)c1 79066611 OKTKMVCCNVRGSA-PMACEKPBSA-N 399.535 4.361 0 40 GIAB COc1cc(NC(=O)N(C[C@H]2CCCO2)C2CCCC2)ccc1Br 83921508 WBBYLABHMZBTET-OAHLLOKOSA-N 397.313 4.413 0 40 GIAB O=S(=O)(N[C@@H](CCO)c1cccs1)c1cc2cc(Cl)ccc2s1 95972906 LENSAFLNTHIOKY-LBPRGKRZSA-N 387.935 4.018 0 40 GIAB COC(=O)C[C@@H](c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)C(C)C 96114490 IBEOQSSKLWJOMF-CQSZACIVSA-N 382.412 4.174 0 40 GIAB biogenic C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2ccc(Cl)s2)CC1 96124635 ZATJNEOGFPMELH-CQSZACIVSA-N 388.924 4.330 0 40 GIAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(-n3cncn3)c(F)c1)CC2 96947673 CHTREPWHWVLQKE-ZROIWOOFSA-N 386.386 4.140 0 40 GIAB O=C(Nc1ccccc1Cl)NC1(c2nc(-c3cnccn3)no2)CCCCC1 98212963 METFRJLMTDZEOT-UHFFFAOYSA-N 398.854 4.161 0 40 GIAB CCc1ccc(N(CCCC(=O)Nc2cc(C)ccc2C)S(C)(=O)=O)cc1 113961800 PAFXEKAKJDRXGL-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 222578056 VEQGDONLNOMDJH-CQSZACIVSA-N 393.314 4.089 0 40 GIAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C(C)C)cc2)ccc1Cl 223898925 KUBLFZJEOLRPLF-UHFFFAOYSA-N 395.908 4.071 0 40 GIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)s1 224000091 FTVPKQWRWAAANR-OALUTQOASA-N 395.509 4.357 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225012235 PVAJGFKARZLULC-VQTJNVASSA-N 380.532 4.178 0 40 GIAB CCc1cc(S(=O)(=O)N[C@H](CC)c2ccc(OC)c(C)c2)ccc1OC 225338437 WBLXNGZOKFVHAZ-GOSISDBHSA-N 377.506 4.004 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCCc2ccccc2)ccc1Cl 225385543 ULRAWAUBHAXGNM-UHFFFAOYSA-N 376.909 4.436 0 40 GIAB CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OCC 225808006 WLSKODHMQZUMEE-VFNWGFHPSA-N 377.481 4.186 0 40 GIAB O=C1CC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)Oc2cc(O)ccc21 225819526 BHZGDYNPPGDMIS-UHFFFAOYSA-N 386.835 4.078 0 40 GIAB C[C@@H](CC(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 248153845 HLUZQYMCHWQOSW-YSSFQJQWSA-N 392.478 4.459 0 40 GIAB CC(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)CC2CCCCC2)c2ccccn2)CC1 257205337 AYOYDJFIOIRELM-JTAQYXEDSA-N 385.552 4.152 0 40 GIAB O=C(CN1CCCCCC1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2F)o1 257213420 CHMWIPOCDUXMRW-OAQYLSRUSA-N 399.510 4.334 0 40 GIAB Cc1ccc(Cc2cc(C)nc([C@@H]3CN(C(=O)C4CCCC4)CCO3)c2)cc1 257289448 PYQNMIVFFHZSOJ-QHCPKHFHSA-N 378.516 4.379 0 40 GIAB CCCO[C@](C)(C(=O)Nc1ccc(OCCN2CCC[C@H](C)C2)cc1)C1CC1 260814467 ISRBTBSKIKDXRL-MBSDFSHPSA-N 388.552 4.331 0 40 GIAB O=C(c1ccsc1)N1C[C@]2(CCN(Cc3cccs3)C2)c2ncccc21 306128422 GZVQCSLJLJLTOV-HXUWFJFHSA-N 381.526 4.009 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H](N2CCc3ccccc3C2)C1 408613602 YRVWVZBFXPERER-LJQANCHMSA-N 384.907 4.012 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c(F)c1F 408623995 WFWGHYDRLAQTMU-UHFFFAOYSA-N 384.329 4.098 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1 408626839 IUFHKCOPQRZKJT-UHFFFAOYSA-N 381.270 4.277 0 40 GIAB Cc1sc(C(=O)O)cc1CN1CCC(c2nc3c(s2)CCCC3)CC1 565102724 BTZAAGKISZIGPA-UHFFFAOYSA-N 376.547 4.470 0 40 GIAB CCc1nc2cc(CN[C@H](C)CC(=O)N3CCCCCC3)ccc2n1C1CC1 574654703 HDIPUAGTIHJIPU-QGZVFWFLSA-N 382.552 4.204 0 40 GIAB CC(C)(NC(=O)Nc1ccc2c(c1)SCC(=O)N2)c1cccc(Cl)c1 1673872093 MFBGSEVHPNQCHW-UHFFFAOYSA-N 375.881 4.441 0 40 GIAB CC(C)Sc1ccc(CC(=O)NC[C@H](O)c2ccc(-c3ccco3)o2)cc1 1775965873 NFKNOWIYEWPATF-KRWDZBQOSA-N 385.485 4.432 0 40 GIAB COc1ccc([C@@H]2SCC(=O)N2CCOc2ccccc2Cl)cc1OC 783892 ZOYYASKHJFMFCE-IBGZPJMESA-N 393.892 4.010 0 40 GIAB COc1cccc(CNC(=S)NC(=O)c2sc3ccccc3c2Cl)c1 976695 OAFRZKXNVCKDBH-UHFFFAOYSA-N 390.917 4.368 0 40 GIAB COc1ccc(CNC(=O)CSc2nc(C)nc3sc(C)c(C)c23)cc1 1357888 GDUVHNKHMLMUGT-UHFFFAOYSA-N 387.530 4.034 0 40 GIAB C[C@@H]1CN(C(=O)c2ccccc2Cl)[C@H](C)CN1C(=O)c1ccccc1Cl 1604151 ONONIYBUAMVCQV-ZIAGYGMSSA-N 391.298 4.369 0 40 GIAB O=C(O)C1[C@@](Br)(c2ccccc2)[C@]1(Br)c1ccccc1 1721634 OTXLGBBKQMNCTE-HOTGVXAUSA-N 396.078 4.282 0 40 GIAB Cc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 2280529 UPEWNPKHIGEDCR-ZDUSSCGKSA-N 382.533 4.192 0 40 GIAB Cc1cccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cc(C)ccc32)c1 2316796 ORZMJCYTMSSGOK-UHFFFAOYSA-N 399.288 4.328 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NCCC1=CCCCC1 2624649 IPRZUCJLLOCINW-CQSZACIVSA-N 388.512 4.109 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)s2)c1 3292631 WAXQJOMBXLJFDO-DZGCQCFKSA-N 376.551 4.377 0 40 GIAB O=C(Nc1ccccc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc12 3483248 SYDPXGGDTHLAHP-UHFFFAOYSA-N 389.842 4.351 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1 4050306 YHOTVGWUGRXGRW-UHFFFAOYSA-N 385.416 4.219 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 4155266 RXVOHWHHDCOHBZ-UHFFFAOYSA-N 377.278 4.391 0 40 GIAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 4517844 VPKCGMHYYXWRGS-UHFFFAOYSA-N 392.889 4.119 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)c1ccc(F)cc1 4888674 SVKMAEVSCUFTST-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(C)cc2)c2c(Cl)ccc(Cl)c21 4988097 HXROMPHHNSCNCZ-LJQANCHMSA-N 378.255 4.015 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)c1 5111201 CUQKPFXCLJOVQX-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB CCCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1cccc(O)c1 5341415 QJYDCMGDLLENLJ-HXUWFJFHSA-N 397.862 4.405 0 40 GIAB CCOc1ccc(NC(=O)CSCC(=O)Nc2ccccc2Cl)cc1 5463851 ARDICJPCJXKRJC-UHFFFAOYSA-N 378.881 4.049 0 40 GIAB COc1ccc(C2=NN(C(=O)CCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 5526909 LNKSHVAGNISWHA-QHCPKHFHSA-N 391.515 4.249 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)s1 5974523 RTWGLUFGMQPFGH-UHFFFAOYSA-N 379.437 4.083 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(C2CC2)c1C 6082131 DAAVRGDFFGTOCC-UHFFFAOYSA-N 382.489 4.004 0 40 GIAB CC(C)CCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 6325856 PHZFDRAPLUJHKZ-QFIPXVFZSA-N 382.529 4.237 0 40 GIAB Cc1ccc(Cl)c(OCc2cccc(-c3nc4c5cn[nH]c5ncn4n3)c2)c1 6413036 NBBZZFUOYIWRKD-UHFFFAOYSA-N 390.834 4.208 0 40 GIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)NCCc2ccc(Cl)cc2)cc1 6559617 SJCOGJGDFWCIDF-OAHLLOKOSA-N 390.936 4.068 0 40 GIAB Cc1cc(OCCOc2ccccc2/C=C2/SC(=N)NC2=O)ccc1Cl 6768636 GCZYIOHQNHCBCB-GZTJUZNOSA-N 388.876 4.245 0 40 GIAB Cn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1C1CC1 7235266 PVGZWDKRJODOLS-KRWDZBQOSA-N 382.464 4.304 0 40 GIAB Cc1cc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nc2ccccc12 8026362 SGRQVFCNOBUPHG-HNNXBMFYSA-N 391.496 4.399 0 40 GIAB CCOc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1ccccc1Cl 8254121 MPXSDJYPMDQULK-ZDUSSCGKSA-N 384.303 4.442 0 40 GIAB O=S(=O)(c1ccccc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8514396 GMPQMJKKWIJAAN-MRXNPFEDSA-N 393.892 4.027 0 40 GIAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1cc2ccccc2[nH]c1=O 8753480 DAXSOFCDKSFMNE-UHFFFAOYSA-N 376.500 4.415 0 40 GIAB O=C1C[C@H](c2ccc(Cl)c(Cl)c2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 8767795 AIQLOUADTMAXFU-GFCCVEGCSA-N 386.238 4.218 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CCc2ccccc21)c1ccccc1 9131241 JWCZFQJUYUKCHY-MRXNPFEDSA-N 389.480 4.015 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)c3ccc[nH]3)cccc2c1=O 9364548 HXWYUIGBXYERKG-UHFFFAOYSA-N 387.391 4.136 0 40 GIAB CC(C)[C@H]1C[C@@](CC(=O)NC[C@@H]2CCCO2)(Cc2ccccc2Cl)CCO1 9477289 LRGKQJCLUPBOEQ-DWLFOUALSA-N 393.955 4.389 0 40 GIAB CCn1c([C@@H](CC(C)C)NC(=O)Cc2c[nH]c3ccccc23)nc2cccnc21 12114146 JLXSVDHKZXDWOG-HXUWFJFHSA-N 389.503 4.379 0 40 GIAB Cc1ccccc1[C@@H](NC(=O)Cn1ccnc1-c1ccccc1)c1ccncc1 12116875 NLBRUBXQAHUAJD-QHCPKHFHSA-N 382.467 4.159 0 40 GIAB C[C@@H](C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21)c1ccccc1 12220869 YRAZIAADJLTQPK-IIBYNOLFSA-N 386.499 4.472 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cnn(-c2ccccc2F)c1C)c1ccccc1 12772602 YZZOJCHSRBMFPU-QFIPXVFZSA-N 394.494 4.133 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1cccc(Br)c1)O[C@H](C)C2 12816036 RBBRETWCDSMRDG-LLVKDONJSA-N 376.250 4.424 0 40 GIAB CCc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cs2)cc1 12861666 KCWUTSIZZFFYAR-UHFFFAOYSA-N 393.512 4.392 0 40 GIAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 14022834 BTCQFTPERLRAPT-NRFANRHFSA-N 380.488 4.417 0 40 GIAB C[C@@H](NC(=O)COc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 16681151 SHYDSPHHVMNVIM-MRXNPFEDSA-N 375.424 4.339 0 40 GIAB CCc1c(-c2ccc(OC)c(OC)c2)nn(C)c1-c1ccc(OC)c(OC)c1 17078092 TXNGTOPTTOEZSY-UHFFFAOYSA-N 382.460 4.351 0 40 GIAB Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)c(C)c1 18089901 AMNYWRVABDLSAZ-SFQUDFHCSA-N 375.453 4.400 0 40 GIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C 18092887 LHMNIEQECRZPLE-UHFFFAOYSA-N 388.533 4.104 0 40 GIAB Cc1ccc(C2(O)CCN(Cc3cc4ccccc4nc3N(C)C)CC2)cc1 19208586 NLZNDSSQRHBJCE-UHFFFAOYSA-N 375.516 4.093 0 40 GIAB CC(C)=C[C@H]1[C@@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)C1(C)C 22007155 XYTSYVPNIIANMJ-YOEHRIQHSA-N 393.325 4.051 0 40 GIAB COc1ccc(Nc2nc3nccc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1 22607586 GOEYDXJAEJKLPC-UHFFFAOYSA-N 378.819 4.391 0 40 GIAB COc1ccc(CN(C(=O)c2ccc(OC(F)(F)F)cc2)C2CC2)c(OC)c1 25292037 ZSWUBZSYWXALBP-UHFFFAOYSA-N 395.377 4.407 0 40 GIAB Fc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 25784470 PXBOJLMJRPUOOG-UHFFFAOYSA-N 399.491 4.334 0 40 GIAB Cc1c(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)oc2ccccc12 27742314 ZZZSHTHQJMLAGW-LJQANCHMSA-N 398.890 4.198 0 40 GIAB O=C(CSc1cc(F)ccc1F)Nc1nc2cc3c(cc2s1)OCCO3 29890720 LRXULOFCXDXXFE-UHFFFAOYSA-N 394.424 4.077 0 40 GIAB COc1cc(OC)c(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1Cl 32074963 DFJZRRDDVBPONX-UHFFFAOYSA-N 386.835 4.153 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-n2cnc3ccccc32)cc1 32727596 IHICGQWUKAKGEE-WUXMJOGZSA-N 383.407 4.406 0 40 GIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12 32930735 UTXCWTOPAUPOBF-SFHVURJKSA-N 375.516 4.401 0 40 GIAB Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1 33794553 FOYFOTMSCABJJK-UHFFFAOYSA-N 386.702 4.240 0 40 GIAB Cc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 36620753 SLEJCIJUDPDYRT-ZDUSSCGKSA-N 386.336 4.345 0 40 GIAB C[C@@H](NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1F 40141134 RSEOHRFKTFBNOM-MRXNPFEDSA-N 397.471 4.291 0 40 GIAB CN(C)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1 40478295 OAMKUEXBDFRHSG-UHFFFAOYSA-N 385.265 4.158 0 40 GIAB O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(Cl)c1 42645723 MMBOQXXCLCCDIB-UHFFFAOYSA-N 378.859 4.227 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 44846153 ULABDHWMTSVOIC-SFHVURJKSA-N 384.545 4.141 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 44875437 IWANPJYRWNCAEY-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)c(C)c1 45162026 YQJFHMYSNXVZQD-UHFFFAOYSA-N 399.498 4.173 0 40 GIAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2F)C[C@@H](C)O1 48332383 MJHJHECBAQZHCZ-GASCZTMLSA-N 390.886 4.018 0 40 GIAB CC1(C)[C@H](Cc2cc(-c3ccc(F)cc3)on2)C[C@@H]1NC(=O)c1cccnc1 67890231 UOUBGXKZZORAFD-UZLBHIALSA-N 379.435 4.263 0 40 GIAB biogenic,in-vitro Cc1nc(-c2ccncc2)sc1C(=O)Nc1nc(-c2cccnc2)cs1 71288991 CYFYQDOQJCFKAM-UHFFFAOYSA-N 379.470 4.284 0 40 GIAB CC(C)[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1nnc2ccccn12 72230631 GKSQKEHTMCRSSE-KRWDZBQOSA-N 377.275 4.092 0 40 GIAB COc1ccc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C)cn3)n2)cc1 72377434 FMLDQSLNVMITFQ-FQEVSTJZSA-N 375.476 4.269 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C(=O)N3CCO[C@@H](c4ccccc4)C3)cc2)n1 79474915 TVQKKQQXPFEPDF-OAQYLSRUSA-N 388.471 4.051 0 40 GIAB Clc1ccc(OC[C@@H]2CCCO2)c(CNc2cccc(-c3nc[nH]n3)c2)c1 84374478 NDPYCYYTUOZSME-SFHVURJKSA-N 384.867 4.295 0 40 GIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1c[nH]nc1-c1ccccn1 89559541 XQHNOXFCYBJAQL-UHFFFAOYSA-N 393.447 4.219 0 40 GIAB COc1cccc(C(=O)N2CCC(CSc3nc(C)cs3)CC2)c1OC 90608088 BASLJZNBTZJOFT-UHFFFAOYSA-N 392.546 4.113 0 40 GIAB Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NC1CCCCC1 96147668 ZIOPHTFTBJQKEZ-UHFFFAOYSA-N 378.451 4.351 0 40 GIAB COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2 96231694 QJMOSDJJSLPZIV-UHFFFAOYSA-N 391.452 4.084 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)c1 100626363 LDVDUVVKRUVWQU-AQNXPRMDSA-N 390.464 4.108 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@H]1CCCN(c2nccs2)C1 206832789 NWKJIJLWKUFOEN-HNNXBMFYSA-N 397.466 4.127 0 40 GIAB CC(C)c1ccccc1OCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1 222815335 AUSYAEMGVDVMJM-UHFFFAOYSA-N 382.504 4.301 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 223002631 JBBREXZSARASCW-GOSISDBHSA-N 399.878 4.481 0 40 GIAB Cc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)cc1C 223099000 GKJWZRTVVLLBGD-UHFFFAOYSA-N 397.272 4.189 0 40 GIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1C 223456666 BYCZVCHJOLRPCR-RTWAWAEBSA-N 391.544 4.088 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223808179 NWDLERUIDFMXRG-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB CC(C)(C)c1ccc(NC(=O)NCC2CCN([C@@H]3CCSC3)CC2)cc1 225576997 SZHOWXLUALXJPH-LJQANCHMSA-N 375.582 4.323 0 40 GIAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1 225595055 WKBGWQXGHZQPRA-HNNXBMFYSA-N 397.357 4.299 0 40 GIAB O=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccc3c(c2)OCO3)CCCC1 225945268 MBIMFCCJRLRUPR-UHFFFAOYSA-N 397.496 4.360 0 40 GIAB Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)cc2sc(NN)nc12 226313512 WVCQIQSDASTCPI-UHFFFAOYSA-N 397.287 4.215 0 40 GIAB COc1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)cc1C(=O)O 226857160 JRJBMCKVRHGIEG-UHFFFAOYSA-N 395.521 4.050 0 40 GIAB CCc1nnc(Nc2cccc([C@@H]3CCCN(C(=O)c4ccccc4)C3)n2)s1 257260027 LBAZFJUWFPWMLQ-MRXNPFEDSA-N 393.516 4.259 0 40 GIAB CCn1ncc(CN2CCC(c3cccc(Nc4cccc(C)n4)n3)CC2)c1C 257342221 ZNQBXYKKQITBFB-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB c1ccc(CN2CCC[C@@H](c3nc4ccc(-c5cccs5)cn4n3)C2)nc1 306130423 JFXZGMIMXTTYIU-QGZVFWFLSA-N 375.501 4.232 0 40 GIAB N=C(O)[C@@H]1CC[C@H](C(=O)N[C@H]2CCCCC[C@@H]2c2ccccc2C(F)(F)F)O1 332910060 QOIKDOPVZJFEQT-BSWAZPDLSA-N 398.425 4.321 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)NC3CCCCC3)sc2n1 408622360 PTWBYLFFSPKEDH-UHFFFAOYSA-N 376.551 4.076 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 408628832 CMTWHCZEEKRZJC-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)c1 408670617 IRCAHNQMDNYJAC-ZLGUVYLKSA-N 388.467 4.257 0 40 GIAB COc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccccc3)n2)cc1 408694547 KFIVEPGWXXNATK-UHFFFAOYSA-N 388.402 4.334 0 40 GIAB CCCc1sc(NC(=O)c2ccccn2)nc1-c1cc(OC)cc(OC)c1 408833021 SRCGCRUQZXGWRO-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1 409393674 RYSRFXNOWLWFIU-GEYIUBJWSA-N 378.497 4.251 0 40 GIAB Cc1ccc(COc2c(Cl)cc(/C=C\C(N)=O)cc2Br)cc1 409416138 MWCWSOHZWWIYKY-SREVYHEPSA-N 380.669 4.488 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCN([C@@H](C)c2ccc(F)cc2F)CC1 505547610 SBSLJQJMFSOIRQ-ZDUSSCGKSA-N 394.849 4.146 0 40 GIAB Cc1nc2ccccc2n1C1CCN(C(=O)N[C@H](C)Cc2cccc(O)c2)CC1 569916985 UKYMECQVBSPVHN-MRXNPFEDSA-N 392.503 4.028 0 40 GIAB Cc1ccc([C@@H](N[C@@H]2COC3(CCC3)C2)c2cccc(S(C)(=O)=O)c2)c(C)c1 657923440 XQJJASWMVWXJLT-UGKGYDQZSA-N 399.556 4.098 0 40 GIAB Cc1cnc([C@H](NC(=O)N2CCC(c3ccccc3C(=O)O)CC2)C2CC2)s1 666530942 JMAYRDPNACRIQY-GOSISDBHSA-N 399.516 4.190 0 40 GIAB O=C1C[C@H](Cc2ccc(F)cc2)C(=O)N1CCCOc1cccc2ccccc12 1188830128 DUAJVZYEPDDOCM-IBGZPJMESA-N 391.442 4.366 0 40 GIAB CC(C)Oc1ccccc1[C@H](C)NC(=O)N[C@@H]1CCN(c2ccccc2F)C1 1220693036 IRJMUQANLWWDEV-DLBZAZTESA-N 385.483 4.252 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 674220 QZRSXWSDKSWXMS-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB CC[C@H](C)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938090 BXTNZHLEVRDHIE-AQPAIEDISA-N 399.057 4.396 0 40 GIAB COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)c1 1349907 KZVGSDWQVNQWTK-UHFFFAOYSA-N 394.500 4.173 0 40 GIAB Cc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(C)o3)n2)cc1 2630571 SWINIHJHNPEVKE-MDZDMXLPSA-N 382.441 4.215 0 40 GIAB COc1ccc(C)cc1-n1c(SCC(C)=O)nc2sc(C)c(C)c2c1=O 2638490 DZEQXVUSHLPOHJ-UHFFFAOYSA-N 388.514 4.062 0 40 GIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 3290993 IQONKDPXXXHRBS-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1 3415638 QWUPOAAMCCUMBP-UHFFFAOYSA-N 395.430 4.232 0 40 GIAB CCOc1ccccc1C(=O)NCCc1csc(-c2ccc(OC)cc2)n1 4167107 WCHMWCOHVQMIGK-UHFFFAOYSA-N 382.485 4.190 0 40 GIAB CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1 4277936 CPHVESZQTOFKFE-UHFFFAOYSA-N 397.529 4.172 0 40 GIAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(C)=O)cc1 4816690 YKXPRXYPVDEJIE-RTBURBONSA-N 382.851 4.027 0 40 GIAB Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)c1 4857741 TWZRRCUEHYUYBJ-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB O=C(OCN1C(=O)c2ccccc2C1=O)c1sc2cc(F)ccc2c1Cl 4871124 LLUWYEYTKBJLSG-UHFFFAOYSA-N 389.791 4.104 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1 5981198 MGHFHGVPKVTSDA-UHFFFAOYSA-N 379.334 4.094 0 40 GIAB CCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1cccc2ccccc12 6010504 SFDDCNNVJQWSRA-CCEZHUSRSA-N 375.424 4.434 0 40 GIAB COc1ccc2c(COC(=O)c3ccc4ccccc4c3O)cc(=O)oc2c1 6121524 GPVAQZMCVLUQMZ-UHFFFAOYSA-N 376.364 4.017 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 6238421 ZCSGFOVJFLZFMC-UHFFFAOYSA-N 382.272 4.079 0 40 GIAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 6370900 RQXKDVGKUKQCEN-UHFFFAOYSA-N 397.740 4.031 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c1 6552664 NRWDFESZDSXCET-GFCCVEGCSA-N 399.541 4.149 0 40 GIAB Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1C 6613897 SEVMEVLXSFPWOL-UHFFFAOYSA-N 397.544 4.186 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)ccc1N1CCOCC1 6626658 GJGGDWSSVOVIIW-UHFFFAOYSA-N 395.286 4.156 0 40 GIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CCn2nc(C)cc2C)n3C)c1 6665170 BDOJHNHADGKJJV-UHFFFAOYSA-N 387.487 4.190 0 40 GIAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 6880674 QMNNGOVGDBTWOT-VXGBXAGGSA-N 381.272 4.330 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc(F)c(F)c2)cc1 7779358 HPSMDQPNSMCTES-UHFFFAOYSA-N 392.354 4.103 0 40 GIAB Cc1ccnn1-c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 7941406 YTFGIFRFUNVRIA-UHFFFAOYSA-N 388.515 4.097 0 40 GIAB CCc1ccccc1NC(=O)Cn1nc(COc2cccc(C)c2)oc1=S 8088470 QCIMJPQNRSALFS-UHFFFAOYSA-N 383.473 4.294 0 40 GIAB COc1cc(Br)c(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC 8241125 SHNCDYONPYZFIU-UHFFFAOYSA-N 390.277 4.136 0 40 GIAB CSc1ncccc1C(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 8342141 BCLAXDIEAGVQHX-UHFFFAOYSA-N 396.497 4.064 0 40 GIAB CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1OCC 8352231 VVXPYUGWOIIGKL-UHFFFAOYSA-N 377.868 4.119 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1 8917208 LXYWCRXVGAEHBW-OAHLLOKOSA-N 381.432 4.158 0 40 GIAB CCCn1nc(NC(=O)c2ccccc2F)c2cc3cc(OC)ccc3nc21 9088481 IXMZJWUGWRBDEV-UHFFFAOYSA-N 378.407 4.395 0 40 GIAB COc1cc(C(=O)OCC(=O)Nc2cccc3ccccc23)ccc1OC(C)C 9174954 TVZYWFZPPORGFF-UHFFFAOYSA-N 393.439 4.431 0 40 GIAB Cc1sc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)nc1-c1ccccc1 9350709 BNPAPUKKBOGGGO-OAHLLOKOSA-N 397.525 4.423 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(Cl)c(C)c3)sc2c1 9668148 QWPCCPICWVZKTB-UHFFFAOYSA-N 389.864 4.234 0 40 GIAB CC(C)c1ccc(-c2noc(CN3C(=O)NC4(CCCCCCC4)C3=O)n2)cc1 9834803 NWSPCLGLEKYKBX-UHFFFAOYSA-N 396.491 4.395 0 40 GIAB COc1cc(C(=O)Oc2ccc(-c3cc(C)ccc3C)nn2)cc(OC)c1OC 10127762 PRSBJGPDXUGNQY-UHFFFAOYSA-N 394.427 4.005 0 40 GIAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3c[nH]nc3-c3ccc(F)cc3)n2)C1 10376420 SAYJLNBWYJFENK-CYBMUJFWSA-N 399.495 4.157 0 40 GIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10434045 LYZPNSFHLFCHQL-UHFFFAOYSA-N 379.504 4.063 0 40 GIAB CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 10585531 UGVPMLGXWLFCEG-AWEZNQCLSA-N 382.460 4.127 0 40 GIAB CCc1ccc(CC)c(-c2csc(NC(=O)Cn3c(C)csc3=O)n2)c1 11438969 MDAOCXTUSQCGNV-UHFFFAOYSA-N 387.530 4.105 0 40 GIAB CCCOc1cc(S(=O)(=O)NCc2ccc(C)cc2)ccc1Br 11613828 QEVBUGWHBCHSFL-UHFFFAOYSA-N 398.322 4.025 0 40 GIAB Cn1/c(=N\C(=O)CCc2ccccc2)sc2cc(Br)ccc21 11667277 CWSSFELLSFFRJY-HTXNQAPBSA-N 375.291 4.062 0 40 GIAB CC(=O)Nc1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 11964757 RJDXZFAZOIODPS-UHFFFAOYSA-N 380.473 4.107 0 40 GIAB Cc1cc(C)cc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1 12062346 MHSQFUQOUQMDGW-UHFFFAOYSA-N 395.528 4.103 0 40 GIAB CC(C)(C)Nc1c(C2CCN(C(=O)c3cscn3)CC2)nc2ccccn12 12127787 CZBHZEIWZQOPTB-UHFFFAOYSA-N 383.521 4.021 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1F 12507475 BERXABRHOZGECR-GOSISDBHSA-N 392.261 4.314 0 40 GIAB COC(=O)c1ccc(OC)cc1Oc1nc(C(F)(F)F)nc2ccccc12 12754947 KRKQOVWYBQPMBJ-UHFFFAOYSA-N 378.306 4.236 0 40 GIAB CN(C)C(=O)c1cccc(NC(=O)c2cccnc2Sc2ccccc2)c1 12766070 RNOOHZZXAIWXQY-UHFFFAOYSA-N 377.469 4.187 0 40 GIAB O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12818757 FFRWJSAZMTZLLB-SJAGGWKPSA-N 388.458 4.111 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1sc(-c2ccccc2)nc1C 12940044 WFYZLACNPMELKG-UHFFFAOYSA-N 393.512 4.392 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1Cl 13668034 JOVCEGZWMNQEDB-UHFFFAOYSA-N 381.881 4.471 0 40 GIAB CCOC(=O)c1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 13677242 VHQAOOPSABYSBK-UHFFFAOYSA-N 388.272 4.112 0 40 GIAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713337 UIPSGLMJDHHRCZ-GOSISDBHSA-N 394.924 4.140 0 40 GIAB O=C(Nc1ccc(F)c(F)c1F)c1ccc(=O)n(Cc2ccccc2Cl)c1 15883110 FYBUCVUFQVOPQL-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1 16891476 ACJSUBLVABSXPU-UHFFFAOYSA-N 385.411 4.328 0 40 GIAB Cc1nc2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2n1-c1ccccc1 18155541 QSVFTBBNFGYWNO-UHFFFAOYSA-N 399.450 4.335 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)C3(c4cccc(F)c4)CCCC3)o2)s1 19217891 HTBDUAFZVLFJTK-UHFFFAOYSA-N 385.464 4.374 0 40 GIAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccncc2)C1 19374149 NSDPLDCWUPTJPW-VWLOTQADSA-N 385.511 4.059 0 40 GIAB CCc1c(C(=O)N2CCC(O)(c3cccc(C)c3)CC2)[nH]c2ccc(F)cc12 19521919 HEJDXZYLSAAJMT-UHFFFAOYSA-N 380.463 4.302 0 40 GIAB CC(C)=C[C@@H]1[C@@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)C1(C)C 22007150 XYTSYVPNIIANMJ-PBHICJAKSA-N 393.325 4.051 0 40 GIAB CCCCCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1 22095900 VSHQBADSNXZVRJ-UHFFFAOYSA-N 382.504 4.340 0 40 GIAB COc1ccc(CNC(=O)c2sc(N(C)c3ccccc3)nc2C)cc1OC 22245615 OXMMPTQMWIQONC-UHFFFAOYSA-N 397.500 4.167 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 22515062 UPRYZFPALXAYOU-SFHVURJKSA-N 397.924 4.423 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)c2ccccc2Nc2ccc(F)cc2)c1 23184588 GPWQCLIKFSTRKP-UHFFFAOYSA-N 399.447 4.193 0 40 GIAB COc1ccc(C(=O)CCC(=O)N(C)Cc2ccc3ccccc3c2)cc1OC 23644134 GQLKIQDPYXTQNN-UHFFFAOYSA-N 391.467 4.479 0 40 GIAB CC(C)[C@@H](NC(=O)c1ccccc1I)c1cccs1 24318010 HVVNPBLMUUAZDL-CQSZACIVSA-N 385.270 4.480 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)CCNC(=O)c2cccs2)cc1 24393154 OVWQRGQISUGUHU-GOSISDBHSA-N 386.517 4.021 0 40 GIAB O=C(/C=C/c1ccccc1)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1 27563670 DLRMBMFKJPSJEB-NTCAYCPXSA-N 397.430 4.144 0 40 GIAB CCOc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2C)cc1 28184143 DYUSGLXPUXERHD-UHFFFAOYSA-N 392.908 4.358 0 40 GIAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCCN3CCc4ccccc43)cc2)C1 30862479 LPZQWJMJRLLKFN-HXUWFJFHSA-N 391.559 4.101 0 40 GIAB CC(C)(C)c1ccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)cc1 32096039 LPERPNFHZPRXNW-SFHVURJKSA-N 379.460 4.103 0 40 GIAB CCOc1c(Cl)cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1Cl 32624489 MYKMXTNGVQVECL-VIFPVBQESA-N 395.242 4.364 0 40 GIAB Cc1ccc2nc(COc3ccc(C(=O)N[C@H](C)c4cccnc4)cc3)cn2c1 32903875 GGBFWMVWHOCPIL-QGZVFWFLSA-N 386.455 4.108 0 40 GIAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)c1 32906490 FYHUCYDGVUECMX-SFHVURJKSA-N 396.487 4.481 0 40 GIAB CC1CCN(C(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)CC1 35289537 JGQTVJYQNQAPFL-UHFFFAOYSA-N 376.485 4.023 0 40 GIAB COc1ccc(CN2C(=O)/C(=C/c3cc(C)[nH]c3C)c3ccccc3C2=O)cc1 35306285 FXNDOSAFZUIUCD-LPYMAVHISA-N 386.451 4.363 0 40 GIAB O=C(CCc1ccccc1F)Nc1ccccc1C(=O)NCc1ccccc1 37127921 GSRAUSYXTNWUEQ-UHFFFAOYSA-N 376.431 4.327 0 40 GIAB Cc1nnc2ccc(-c3cccc(NC(=O)CCSc4ccccc4)c3)nn12 38486307 WCJIAAGDVXTQJJ-UHFFFAOYSA-N 389.484 4.221 0 40 GIAB C[C@H](Sc1nnc(-c2cc3ccccc3o2)n1C)C(=O)NC1CCCCC1 39772996 DOQYBECTZOOEIZ-ZDUSSCGKSA-N 384.505 4.158 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)Cc2ccc(-c3csc(C)n3)cc2)c1 40074045 REFVLXPNDUTJHG-AWEZNQCLSA-N 393.512 4.497 0 40 GIAB CCN1C[C@@H](CN(C)C(=O)c2csc(-c3ccc(C)o3)n2)Oc2ccccc21 40090254 BCHDGWCEEYGCJB-OAHLLOKOSA-N 397.500 4.071 0 40 GIAB COc1ccc(CNc2nnc(SCc3nc4ccccc4[nH]3)s2)cc1 40127801 KJMXMVDWHQYNBQ-UHFFFAOYSA-N 383.502 4.327 0 40 GIAB O=S(=O)(NC1CCCCC1)c1cc(Br)c2cccc3c2c1CC3 41105689 BLDYVBLLSFSXSS-UHFFFAOYSA-N 394.334 4.312 0 40 GIAB O=C(NCc1cccc(Cl)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 42646674 VXIBIGGQZXQQHU-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB CN(C(=O)c1ccc(COc2ccc(Br)cc2)o1)c1nccs1 44504124 FFEAWIHPUSKSKJ-UHFFFAOYSA-N 393.262 4.354 0 40 GIAB O=C(Nc1nnc(-c2ccccn2)s1)c1occc1COc1ccccc1 46756390 UPNJPUMJMLWDJM-UHFFFAOYSA-N 378.413 4.024 0 40 GIAB COc1cc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)ccc1OC1CCCC1 48339343 JHSURGAFGNDTNZ-CQSZACIVSA-N 383.444 4.236 0 40 GIAB Cc1nc(C2(NC(=O)CSCc3cccc(Cl)c3)CCCCC2)no1 48341981 YJVPEHHXUDIZNW-UHFFFAOYSA-N 379.913 4.240 0 40 GIAB Cc1ccccc1Oc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 52712717 KXTWQQBOEHCREG-UHFFFAOYSA-N 381.741 4.400 0 40 GIAB Cc1noc([C@@H]2CCCN(C(=O)c3ccccc3OCc3ccc(F)cc3)C2)n1 54661085 URJDZHYCVQJOSF-QGZVFWFLSA-N 395.434 4.116 0 40 GIAB COc1cccc(/C=C/C(=O)N[C@H](c2ccc(OC)c(OC)c2)C(F)(F)F)c1 58153075 XZMZTBPBIWFXHG-QPGLYAHGSA-N 395.377 4.145 0 40 GIAB Cc1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1C(=O)N1CCCC1 58278346 CEIQOPYCPJZPOG-UHFFFAOYSA-N 375.428 4.138 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 59227218 RKZOBUBQWWZEAE-CQSZACIVSA-N 387.277 4.058 0 40 GIAB Cc1ccccc1NC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1 65492965 NBRRSWKUXIVPSM-UHFFFAOYSA-N 378.516 4.146 0 40 GIAB C[C@H](Sc1ncc(-c2ccccc2)o1)C(=O)N[C@H]1CCOc2ccccc21 68183612 VEIDZWKOXAKQCY-YOEHRIQHSA-N 380.469 4.462 0 40 GIAB Nn1cc(-c2ccccc2)nc1SCc1cccc(C(=O)N2CCCCC2)c1 70019733 HBEGIFUYGQWTIO-UHFFFAOYSA-N 392.528 4.182 0 40 GIAB CCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC)C1CCCC1 71800843 QNTNYSOMFMJFIK-UHFFFAOYSA-N 381.398 4.304 0 40 GIAB Cc1cccc(C)c1NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 72280709 RXMHNRSVEDKDJU-UHFFFAOYSA-N 397.788 4.340 0 40 GIAB C[C@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)(C)C)N3)C1 72337827 LMWTYJYVPCZGRO-RDUHTLEXSA-N 398.473 4.189 0 40 GIAB CSc1ccc(CN2CCC(c3cc(O)nc(-c4ccncc4)n3)CC2)cc1 72392713 LHIJDGOBYXMEQX-UHFFFAOYSA-N 392.528 4.346 0 40 GIAB CC(=O)c1cn(CCC(=O)/N=c2\[nH]c3ccc(C)cc3s2)c2ccccc12 72405453 NQVFMPQPPSSGQQ-UHFFFAOYSA-N 377.469 4.213 0 40 GIAB CCc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1 79108512 HQDMSRGRBUJTTE-UHFFFAOYSA-N 379.894 4.222 0 40 GIAB COc1ccc([C@@H](C)NC(=O)N2CCC(Nc3ccc(C)cc3)CC2)c(OC)c1 84155314 INVSKZRYLRAKRY-QGZVFWFLSA-N 397.519 4.359 0 40 GIAB CC(C)c1nncn1CCNc1ncnc2scc(-c3ccc(F)cc3)c12 95962916 CKCHBYKHJHFMEU-UHFFFAOYSA-N 382.468 4.324 0 40 GIAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)C12CCCC2 96344071 FUQSLXSXXSQZDW-FQEVSTJZSA-N 380.488 4.248 0 40 GIAB COc1ccccc1S(=O)(=O)Nc1c(C)c(C(C)(C)C)nn1-c1ccccc1 97001589 RSSVOZHKERAJCF-UHFFFAOYSA-N 399.516 4.288 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1)c1cccc(F)c1 100744856 JPCZTDNYDPGAQP-WOVMCDHWSA-N 378.451 4.315 0 40 GIAB O=C(CSCc1c(F)cccc1Cl)N1CCN(c2ccccc2)CC1 113932858 CURMKUDVWYTSAT-UHFFFAOYSA-N 378.900 4.061 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 123278177 WAPONCJWJZUKKE-STIVZGKQSA-N 376.537 4.137 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1 187961064 MCLXRLJVOZHIFM-UHFFFAOYSA-N 380.872 4.053 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCC(C)C 223052973 HYPBZQOWYSXDBU-JOCHJYFZSA-N 380.532 4.199 0 40 GIAB C[C@@H](NC(=O)C1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)CCC2 223225371 DSGFSVYRHYPZEN-QGZVFWFLSA-N 380.507 4.404 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(N2CCCC2=O)c1 224352300 ATEPFJWOZDNOJD-QFIPXVFZSA-N 392.499 4.488 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1cccc(CN2CCCC2)c1 224636409 IVAWETUFPAGQNF-QHCPKHFHSA-N 380.532 4.373 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)NCCCOC2CCCCC2)c1 225617990 XJDJKXXJZJSPKN-UHFFFAOYSA-N 378.538 4.198 0 40 GIAB O=C(/C=C/c1ccccc1Cl)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225729252 BMDRCCJJTKOGRT-LLYBFZRZSA-N 396.796 4.447 0 40 GIAB Cn1ccc2cc([C@H](O)CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 240068143 SJXHFRRAKHMPIO-QGZVFWFLSA-N 378.259 4.340 0 40 GIAB C[C@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 245224848 GMWCFWKGMYONFA-XGKWVOOHSA-N 395.568 4.466 0 40 GIAB O=S1(=O)c2ccc(-c3ccsc3)cc2[C@H]2CN(Cc3ccsc3)C[C@H]21 306141341 VSQWMVTZFPJMOA-IEBWSBKVSA-N 387.551 4.232 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1C 408665999 ZUVXKZYCGCQUMZ-DOTOQJQBSA-N 399.874 4.124 0 40 GIAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OC 408772994 ODYYPTPEBLSYFE-FNGUVFISSA-N 384.501 4.256 0 40 GIAB COc1cc(Cl)ccc1C(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1 520497213 QOHYOACZLSOJNA-AWEZNQCLSA-N 376.859 4.007 0 40 GIAB Cc1nc[nH]c1CN1CC[C@@H](Nc2cccc(F)c2)[C@@H](Cc2ccccc2)C1 585262238 PYPAWFQDOLZLKX-SIKLNZKXSA-N 378.495 4.403 0 40 GIAB Cc1ccccc1[C@H]1CN(Cc2ccc(Oc3ccccc3)cc2)[C@H](CO)[C@@H]1O 585294818 KOLUIYUQSWHBLJ-UBFVSLLYSA-N 389.495 4.109 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H]3OCCc4ccccc43)c12 603134759 RHGDBYQWKQUUTQ-NRFANRHFSA-N 399.450 4.242 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1ccc2occc2c1 665466186 QOFNSDLTCSJDLA-UHFFFAOYSA-N 377.444 4.299 0 40 GIAB Cc1ccc(C2(CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C3CC3)CC2)c(C)c1 1615610892 QFTXOICVBYZFAQ-IBGZPJMESA-N 386.536 4.145 0 40 GIAB COc1ccc2cc(-c3nnc(-c4ccc(Br)cc4)o3)c(=O)oc2c1 1889179493 QCZISSWKPQSCTD-UHFFFAOYSA-N 399.200 4.281 0 40 GIAB O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2cccs2)O1 710006 QKOUIVDGEKTHKD-GHTZIAJQSA-N 381.453 4.299 0 40 GIAB Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n12 877077 MIOWQGGVOGARLU-IYBDPMFKSA-N 382.533 4.381 0 40 GIAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(F)cc2)cc1 950633 OSVQWLQXQMFHRY-RCCKNPSSSA-N 390.414 4.244 0 40 GIAB COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 1370538 WBLGZPMRYZRKJF-NHCUHLMSSA-N 385.552 4.213 0 40 GIAB Cc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1 2218378 JMYSUFKPMUIMNU-FQEVSTJZSA-N 398.510 4.024 0 40 GIAB aggregator C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)nc(N)c23)C1 2357440 YISFPFOHSGYFNO-NSHDSACASA-N 384.530 4.129 0 40 GIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccccc1 2400807 DUHPZVAZQUSFEI-OAQYLSRUSA-N 390.483 4.070 0 40 GIAB Nn1c(SCCOc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1Cl 3326927 RFHJMZSVSHLALC-UHFFFAOYSA-N 399.278 4.276 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)c2cccnc2Cl)c2ccccc2)c1 3396788 XJNLGJDIELJUDR-GOSISDBHSA-N 396.830 4.280 0 40 GIAB COc1ccc(CSc2nnc(Cc3cccc4ccccc34)n2N)cc1F 3449022 CBTWEHUUTKFNPE-UHFFFAOYSA-N 394.475 4.176 0 40 GIAB CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 4066653 KRJPCGDXFZRYNL-FVLGBLRTSA-N 383.275 4.353 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1Cl 4411496 GDYVDPWBCGUOLL-UHFFFAOYSA-N 377.916 4.341 0 40 GIAB CC(C)(C)c1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(Cl)cc2)cc1 4698344 OQEAHLQZVJBGHG-KRWDZBQOSA-N 395.908 4.132 0 40 GIAB CS(=O)(=O)Cc1ccc(C(=O)OCc2ccc(-c3ccccc3)cc2)cc1 5622576 FGRWODXHMJJXOX-UHFFFAOYSA-N 380.465 4.255 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 5997139 CSQSQDHUEDDPSB-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB Cc1nc2sc(C(=O)Nc3cccc(-c4csc(C)n4)c3)c(C)c2c(=O)[nH]1 6610576 QLVSULSUMWYMDM-UHFFFAOYSA-N 396.497 4.286 0 40 GIAB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccccc1C(F)(F)F 6930341 UGIOGDHGVZTEEI-UHFFFAOYSA-N 390.361 4.301 0 40 GIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCc1ccco1 7160864 RBEDOTWAXHNUHE-SNVBAGLBSA-N 381.379 4.039 0 40 GIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1CC(=O)N(C2CCCC2)C1 7735123 PJOAUEDCLWEDOQ-CYBMUJFWSA-N 394.500 4.021 0 40 GIAB O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)Nc1ccccc1 7987700 SVWVMQLSVPBIAX-UHFFFAOYSA-N 383.473 4.082 0 40 GIAB Cc1csc2nc(CN3CCC[C@H]3c3nc4ccccc4s3)cc(=O)n12 8076285 VJGMZJHQEQNBJU-HNNXBMFYSA-N 382.514 4.011 0 40 GIAB Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3)SC2=S)c(Cl)c1 8369836 BMFGUZPFGACXCC-XNTDXEJSSA-N 388.901 4.195 0 40 GIAB Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OCC(=O)O)cc2)cc1 8703673 TYHXFOCAKFPYDM-JOCHJYFZSA-N 388.423 4.230 0 40 GIAB O=C(Nc1nnc(COc2ccccc2F)s1)C12CC3CC(CC(C3)C1)C2 9066743 LIJJSUWIEIZVFV-UHFFFAOYSA-N 387.480 4.411 0 40 GIAB Cc1ccc(N2C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[C@H]2C)cc1 9375935 BZNTYNISXNYEHG-CYBMUJFWSA-N 396.834 4.056 0 40 GIAB COc1ccc(CN(C)C(=O)CSc2ccccc2Cl)c(OC)c1OC 9512543 WCSYPZFOXGLARI-UHFFFAOYSA-N 395.908 4.117 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903424 HUVRMCJCMLKNNX-LFIBNONCSA-N 378.453 4.139 0 40 GIAB Clc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl 10213471 ORVGUKIWQYCGJH-UHFFFAOYSA-N 379.295 4.122 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)c(C)c1 11423872 PQBZUFFIRFTEFN-UHFFFAOYSA-N 384.549 4.441 0 40 GIAB Cc1cc(C)n(C[C@H](O)CN(Cc2ccco2)Cc2oc3ccccc3c2C)n1 12186019 PVSBBYQUKPEKSK-LJQANCHMSA-N 393.487 4.211 0 40 GIAB O=C(Cc1cnc(-c2c(Cl)cccc2Cl)s1)NCc1ccncc1 12324188 OUKWLDSRSCTUDV-UHFFFAOYSA-N 378.284 4.371 0 40 GIAB C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)c(F)c1 12527656 YQRQPUFWHVRCGV-CYBMUJFWSA-N 379.838 4.211 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1Cl 12737625 UBJXMHUOCVYVHD-UHFFFAOYSA-N 386.864 4.399 0 40 GIAB Cc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1C 12882567 TZFFPSZTSSUHCP-UHFFFAOYSA-N 377.444 4.118 0 40 GIAB C[C@H](NC(=O)C[C@H](NC(N)=O)c1cccs1)c1ccc(Cl)c(Cl)c1 12986158 SZYDUDRHFAIXSK-ZANVPECISA-N 386.304 4.032 0 40 GIAB CC(C)(C)c1ccc(CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 13071152 OWIWQNMSCOCHJE-XMMPIXPASA-N 376.500 4.440 0 40 GIAB CCc1ccc2oc(C(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2c1 16750144 MFQNSELCTQMPLE-UHFFFAOYSA-N 378.472 4.275 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(C)cc3)cc2s1 17078303 DYPDRKVTUNAYSO-UHFFFAOYSA-N 383.473 4.361 0 40 GIAB Cc1ccc(CCNC(=O)c2cc(C3CCOCC3)c3cnccc3n2)cc1C 19213905 LKHZZYXRKIEWJA-UHFFFAOYSA-N 389.499 4.113 0 40 GIAB CC(C)c1nc(N2CCC(NC(=O)CC(C)(C)C)CC2)ncc1-c1ccncc1 19451597 RUKAQANRFNAEPK-UHFFFAOYSA-N 395.551 4.183 0 40 GIAB CCOc1ccc(CC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccncc2)cc1 19532949 FDEUHMRBCJTWMW-NRFANRHFSA-N 390.487 4.167 0 40 GIAB O=C(NCc1cccc(N2CCCCC2)c1)C1(c2cccc(F)c2)CCOCC1 19662073 CBUXBAXCMIYVHB-UHFFFAOYSA-N 396.506 4.181 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1 19933014 NCERPXLQTNPILL-IPJDOKCGSA-N 385.460 4.002 0 40 GIAB COc1cccc(Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)c1 20132670 BPNWEVLTNNRVDV-UHFFFAOYSA-N 398.462 4.301 0 40 GIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 20451659 SEGWARJBIPNQCT-MOPGFXCFSA-N 396.531 4.124 0 40 GIAB c1ccc(-c2nc(NCCCN3CCOCC3)c3oc4ccccc4c3n2)cc1 20572220 NJWICRYVNHCLRG-UHFFFAOYSA-N 388.471 4.177 0 40 GIAB CCOc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccccc1 22076891 CTFXBBBNKHXGGU-JOCHJYFZSA-N 377.484 4.488 0 40 GIAB Cc1cc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)c2c(C)noc2n1 22296671 NDNRNEMWJGEAPW-VXGBXAGGSA-N 399.520 4.026 0 40 GIAB Cc1noc(-c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)n1 22461061 BHLZVOIRWABVSE-UHFFFAOYSA-N 378.215 4.369 0 40 GIAB COc1c(Br)cc(Cl)cc1NCC(=O)N[C@H]1CCCC[C@H]1C 22812711 TVPLNGYYISIKPI-MFKMUULPSA-N 389.721 4.218 0 40 GIAB O=S(=O)(c1ccccc1)N(Cc1coc(-c2ccccc2)n1)c1nccs1 25002848 NICBKHHVVWBEGE-UHFFFAOYSA-N 397.481 4.194 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCOc2ccc(C(C)C)c(C)c2)cc1 25044577 JESJCPJYNMBMGJ-UHFFFAOYSA-N 389.517 4.021 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccsc1 25330724 VJLPNISJVQPCEZ-NRFANRHFSA-N 390.512 4.120 0 40 GIAB c1ccc(-c2nnc3n2[C@H](CSc2nnc(-c4cccs4)o2)CS3)cc1 26034167 ODICFIDUUPKRNL-LBPRGKRZSA-N 399.526 4.496 0 40 GIAB CCn1nc(C)c2c(C(=O)Nc3ccc(-n4cc(Cl)cn4)cc3)cc(C)nc21 28573970 VDILUGVKSYHFLS-UHFFFAOYSA-N 394.866 4.159 0 40 GIAB C[C@@H](C(=O)Nc1cccc2ncccc12)N(C)CCCOc1ccc(F)cc1 30269055 XHBDRCUEBHOMGZ-INIZCTEOSA-N 381.451 4.102 0 40 GIAB CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1cccc(OC)c1 31903357 NENWOCFKKSLNBQ-OAQYLSRUSA-N 393.487 4.197 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1-c1ccc(F)cc1 32579531 QXLWNIUZEQWTNP-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCOc1ccc(OC)cc1 33317656 UELYQJDTNQPLIQ-OAQYLSRUSA-N 393.487 4.197 0 40 GIAB CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 33745195 MSORVFZYVOJWHY-CQSZACIVSA-N 394.924 4.286 0 40 GIAB COc1ccc2cc(-c3nc4ccccn4c3NCc3ccco3)c(=O)[nH]c2c1 35289953 QFAQOSHCVSIWMN-UHFFFAOYSA-N 386.411 4.057 0 40 GIAB COc1ccc(NC(=O)c2sc3ncn(C4CCCC4)c(=O)c3c2C)cc1 35672949 DLYAOUMNGAQBRT-UHFFFAOYSA-N 383.473 4.142 0 40 GIAB COc1cccc2cc(C(=O)N3CCC(Cn4cnc5ccccc54)CC3)oc12 36708705 HDMUHSKUUSMXLK-UHFFFAOYSA-N 389.455 4.344 0 40 GIAB O=C1CCCc2c1cnc1nc(Nc3ccc(Oc4ccccc4)cc3)[nH]c(=O)c21 38829470 DLWMCFZSKLUHLZ-UHFFFAOYSA-N 398.422 4.373 0 40 GIAB C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1cc2ccccc2o1 40104380 FYZJQSYBSCHWOY-CYBMUJFWSA-N 388.431 4.304 0 40 GIAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 40105520 VSBJPJXMAVJOQL-KSSFIOAISA-N 393.915 4.184 0 40 GIAB Cc1ccc(C(=O)C2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)c(C)c1 40154060 HPDYPRNXFWBFJN-UHFFFAOYSA-N 389.455 4.089 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 43453203 BTNMAKIJTRXCOP-UHFFFAOYSA-N 382.432 4.127 0 40 GIAB COc1ccc(C(=O)C2CCN(C(=O)Nc3cccc4cccnc34)CC2)cc1 43529034 VFWFVABPTGBSDR-UHFFFAOYSA-N 389.455 4.370 0 40 GIAB O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)[C@@H]1C[C@@H]1c1ccc(F)cc1 46369425 DRBQWIHTXMDTTC-RTBURBONSA-N 396.849 4.431 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COc1cc(C)nc(-c2ccc(C)cc2)n1 49006911 DOFHKSKFPVXSRX-UHFFFAOYSA-N 397.862 4.440 0 40 GIAB CCc1cc(=O)n(CC(=O)Nc2c(C)cccc2C)c(-c2cccc(Cl)c2)n1 57527641 KVLQTAKIRGDQKL-UHFFFAOYSA-N 395.890 4.382 0 40 GIAB CCCCOc1c(Cl)cc(C(=O)Oc2cccc(C(N)=O)c2)cc1OCC 59385779 RAKLGLZMBNMUNC-UHFFFAOYSA-N 391.851 4.236 0 40 GIAB CC(C)c1ccc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1 60064275 LPMGOAOYMLZHKZ-UHFFFAOYSA-N 381.472 4.017 0 40 GIAB Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)c1cc(Cl)ccc1F 60346861 OFKVGHOCHXYHPY-UHFFFAOYSA-N 392.883 4.229 0 40 GIAB COc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1OC[C@H]1CCCO1)CC2 63163251 JDMPURULDHWJEA-HXUWFJFHSA-N 396.487 4.152 0 40 GIAB Cc1noc(C)c1CN1CCC2(CC1)C[C@@H]2c1nnc(-c2cccc(F)c2)o1 71890584 QOSLJOPJEUQTFH-GOSISDBHSA-N 382.439 4.250 0 40 GIAB Cn1nccc1C(=O)N1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72350047 ZIUYHUNAHCRIOJ-KRWDZBQOSA-N 394.906 4.079 0 40 GIAB Cc1cc(N(C[C@@H]2CCCO2)C2CCC(C)CC2)n2nc(C(F)(F)F)nc2n1 84109853 IFZIRSIJSOUSNA-ZALBZXLWSA-N 397.445 4.016 0 40 GIAB O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CC[C@H](c2ccccc2)C1 97212393 RIOQXZVKBGZTPW-INIZCTEOSA-N 387.361 4.385 0 40 GIAB O=C(Nc1nc(C2CC2)cs1)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1 97695265 DFGKCCGWDCDCCZ-ZDUSSCGKSA-N 388.468 4.042 0 40 GIAB O=C(c1nc(-c2ccccc2)oc1C1CC1)N1CCN(Cc2ccccc2)CC1 98111009 AEFBTPUPDACRFQ-UHFFFAOYSA-N 387.483 4.177 0 40 GIAB COCCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cccc(F)c21 101143280 WKDHGGAJKSYLFU-LNVKXUELSA-N 386.492 4.282 0 40 GIAB O[C@H]1C[C@@H](c2ccc(F)cc2)N(c2nc(-c3cccnc3)nc3ccccc23)C1 108135762 BGVHIEZIZNMWIE-RXVVDRJESA-N 386.430 4.143 0 40 GIAB C[C@@H](C[C@@H](O)c1ccco1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 128474991 YXIXLBWLUCESMK-SUMWQHHRSA-N 385.395 4.240 0 40 GIAB O=C(NC[C@H]1CCCN1c1nc2ccccc2o1)c1ccc(-n2cccc2)cc1 206774429 SKTWPKMEXXDBDH-LJQANCHMSA-N 386.455 4.017 0 40 GIAB COc1cc2c(cc1S(=O)(=O)NCc1cccc3ccccc13)CCCC2 222896909 MOSBDTBKAGBQFD-UHFFFAOYSA-N 381.497 4.206 0 40 GIAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1C 222956944 KFFNGRSDESGRSX-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB O=C(c1cc2cc3ccccc3nc2s1)N1CCN(Cc2ccccc2)CC1 223132360 XZIAANOKGLSSQC-UHFFFAOYSA-N 387.508 4.408 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 223935366 RJSCFJKFBLNDEC-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224104342 GZGMJDBQESBVSD-FQEVSTJZSA-N 394.559 4.371 0 40 GIAB Cc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1Cl 224144299 ZRXFVVXMCXIXKF-UHFFFAOYSA-N 388.903 4.139 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225276194 PQGLDHPFZKLTPX-NRFANRHFSA-N 384.495 4.010 0 40 GIAB O=C1CCCN1c1ccc(NC(=S)NCCCc2ccccc2Cl)cc1 225541454 RVYGFNCKQJNSNF-UHFFFAOYSA-N 387.936 4.386 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2cccc(OC)c2)ccc1Cl 225553963 HJNWUACBEWLJBL-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225585908 FSOFJIKGWKQQIF-PGRDOPGGSA-N 398.522 4.399 0 40 GIAB COC1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC(C)CC1 225640598 MBXURILMLUQHTM-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1 225642392 WKNFYADBFCSYHU-MRXNPFEDSA-N 386.517 4.234 0 40 GIAB COc1ccc(C)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 225840387 ZNAUPHQHLYHODY-RGEXLXHISA-N 376.412 4.006 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3ccc(N4CCCCC4)cc3)s2)cc1 225851744 RIOWXSUZVACFJD-UHFFFAOYSA-N 394.500 4.456 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1cc2cccc(Cl)c2oc1=O 226039498 IRLFWMUJJKMIJH-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB COc1ccc(-c2ccc(C(=O)n3cc(C(N)=O)c4ccccc43)o2)cc1Cl 226764920 FTCYKQUVIXRXAA-UHFFFAOYSA-N 394.814 4.351 0 40 GIAB O=C(CSCc1ccccc1)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 238825727 DRUOOEJUCFZPQS-OAHLLOKOSA-N 385.514 4.047 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1n1ccc2nc3ncnn3c(-c3ccc(F)cc3)c2c1=O 253559975 AFQMUSZSSYRGRH-QWQRMKEZSA-N 391.450 4.243 0 40 GIAB Cn1ccnc1C[C@@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1 257216106 CTCWFPDDUPFYBX-IBGZPJMESA-N 389.499 4.240 0 40 GIAB Cc1cc(Nc2ccnc(C[C@H]3CCCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257324782 WQDDXYXBXPXVOH-KRWDZBQOSA-N 396.539 4.003 0 40 GIAB CC(C)CC(=O)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC3CC3)c12 306143333 XZIOUOPJRWBUGO-UHFFFAOYSA-N 379.504 4.216 0 40 GIAB COc1ccc(N(Cc2ccccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 408625044 HWIVKOOECIPNDF-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CC(C)c1ccccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 408705886 PNNXNXDLCDWHNV-UHFFFAOYSA-N 392.496 4.134 0 40 GIAB CCN(CC1CCN(c2ccccn2)CC1)C(=O)c1ccc2cc(C)cn2c1 585080839 VXWNRNKKQHRSLT-UHFFFAOYSA-N 376.504 4.021 0 40 GIAB COCc1ccc(NC(=O)N2Cc3cccc(OC)c3C2)cc1C(F)(F)F 626611964 YVLDBZGLOAVUIX-UHFFFAOYSA-N 380.366 4.408 0 40 GIAB CC(C)n1ccc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)n1 1615126844 NQKUNLUYEKUMIL-JOCHJYFZSA-N 384.499 4.267 0 40 GIAB O[C@H]1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242621 DCPRINQMRZIUEP-YHELAOLJSA-N 379.529 4.056 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c1 877604 PDSVTJJNUDJQFF-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB C[C@@H]1CCCCN1C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1 901956 MPBDBCBCLPJLDY-LLVKDONJSA-N 385.411 4.249 0 40 GIAB CCc1cccc(C)c1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1909295 KVSWZGIFNQPOQG-UHFFFAOYSA-N 378.472 4.353 0 40 GIAB CCCCCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4 2287305 IZQZCASJZQBFJM-UHFFFAOYSA-N 376.551 4.194 0 40 GIAB CC(C)c1nc2oc3c(NCCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 2356682 MFFFOTLMQAAQPB-UHFFFAOYSA-N 397.523 4.109 0 40 GIAB O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2 3458868 RELDIFKLAXGUTC-UHFFFAOYSA-N 386.757 4.181 0 40 GIAB COc1ccc([C@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1 4088132 QCRSQPMJMJIPCU-QFIPXVFZSA-N 391.540 4.019 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)on2)sc2c1CCCC2 4881117 APLHIZWLBKDBGV-UHFFFAOYSA-N 386.429 4.304 0 40 GIAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1Cc1ccco1 5100702 RXCYWNXVBIZSOR-UHFFFAOYSA-N 390.443 4.298 0 40 GIAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)n2)cc1 5178219 UBMSWCRAUWAAGO-AWEZNQCLSA-N 394.500 4.356 0 40 GIAB CCn1c2ccccc2c2cc(/C=C(\Sc3nc(C)n[nH]3)C(=O)O)ccc21 5679444 QJWUADIYURQZNN-WQRHYEAKSA-N 378.457 4.459 0 40 GIAB Cc1ccc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1 5863163 LIXSFOZFMOMTDO-UHFFFAOYSA-N 384.486 4.252 0 40 GIAB C[C@H]1CCN(C(=O)CSc2nc(-c3ccccc3)n[nH]2)c2ccccc2S1 6178415 VFXREBNSMQSRGF-AWEZNQCLSA-N 396.541 4.481 0 40 GIAB COc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1OC(F)F 6372610 CQISWVZVWUMPMO-UHFFFAOYSA-N 377.265 4.448 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)CCC4)n2)cc1 8037012 PVMAEWRGFQRGHD-UHFFFAOYSA-N 391.496 4.438 0 40 GIAB Cc1cnc(C(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cn1 8073159 MRXNOLURICSOLN-UHFFFAOYSA-N 386.249 4.080 0 40 GIAB CCOc1cc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)ccc1Cl 8132959 KOJVDYOVCGBWPB-UHFFFAOYSA-N 376.865 4.148 0 40 GIAB O=C1c2ccccc2N[C@@H](c2cc(Br)cs2)N1C[C@H]1CCCO1 8161215 NLGVKENMYSQKPJ-MLGOLLRUSA-N 393.306 4.256 0 40 GIAB Cc1nc(-c2ccsc2)sc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 8342070 ZCRVYUQPXWRFHL-HNNXBMFYSA-N 387.530 4.340 0 40 GIAB COc1ccccc1-c1noc(COC(=O)c2oc3ccc(F)cc3c2C)n1 8544533 NRIUVVRQYGPGTP-UHFFFAOYSA-N 382.347 4.296 0 40 GIAB COc1ccc(NC(=O)c2ccc(CN(C)CCOc3ccccc3)cc2)cc1 8849782 DNRFDFJDBSVLHX-UHFFFAOYSA-N 390.483 4.458 0 40 GIAB O=C(Nc1ccncc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 8992042 WOFMFUYKRRQSKX-UHFFFAOYSA-N 385.467 4.240 0 40 GIAB CC(C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C)C(=O)N1CC=C(c2ccccc2)CC1 9195432 AZRDPBRXTWNHNZ-NYVOZVTQSA-N 382.548 4.269 0 40 GIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O 9738725 UZBJIXQSPVVVNW-GOSISDBHSA-N 380.341 4.202 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)cs2)cc1C 11967713 KCHZVTRLZVRSHM-ZDUSSCGKSA-N 393.468 4.399 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(C)nc2c1CCC2 12016766 HDGVTQXWRMZCGY-JTQLQIEISA-N 377.897 4.055 0 40 GIAB CC(C)(C)N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 12364983 HUAYUHRFIFHKPP-KRWDZBQOSA-N 377.488 4.230 0 40 GIAB CCCC[C@H](Sc1nnc(C)n1-c1ccccc1C)C(=O)Nc1cc(C)on1 12533537 PPRIESBTIQWXFK-KRWDZBQOSA-N 399.520 4.470 0 40 GIAB O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1Cc2ccccc2O1 12742655 PTEHPEZMQKLSQC-ZDUSSCGKSA-N 375.247 4.001 0 40 GIAB Cc1cccc(OCC[S@@](=O)[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 12913496 ZLLMQMAJLADMMO-SOKVYYICSA-N 387.545 4.447 0 40 GIAB CCCc1cc(=O)[nH]c(SCc2c(C(=O)O)sc3cccc(F)c23)n1 12985892 TUYSCNKFPTWEER-UHFFFAOYSA-N 378.450 4.067 0 40 GIAB CCn1nc(C)cc1C(=O)N(C[C@@H]1CCCO1)c1nc2cc(C)cc(C)c2s1 13699897 LJTSEMYCNKBNCB-INIZCTEOSA-N 398.532 4.264 0 40 GIAB O=c1oc2c3c(ccc2cc1-c1cccs1)OCN(Cc1cccnc1)C3 13723936 KQGUBBLMCWPCDB-UHFFFAOYSA-N 376.437 4.269 0 40 GIAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCC(C)CC1 14193608 KEDJEJSOXSKDIE-UHFFFAOYSA-N 386.517 4.181 0 40 GIAB CN(CCOc1ccccc1)Cc1cc(=O)oc2cc(Br)ccc12 16561059 MOYUCRSGOQZJGV-UHFFFAOYSA-N 388.261 4.066 0 40 GIAB CCOC(=O)CCn1nc(-c2ccc(OC)cc2)cc1-c1ccc(OC)cc1 17077750 AGQBKJKNNBXGGS-UHFFFAOYSA-N 380.444 4.188 0 40 GIAB C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)C(=O)N1CCC(Cc2ccccc2)CC1 18454867 WVYXYXMNXNSHLE-OAHLLOKOSA-N 396.516 4.027 0 40 GIAB Cc1ccc([C@@H](NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)c2cccnc2)cc1 19136559 PBQZXFWBFBVCPK-OPAMFIHVSA-N 376.504 4.054 0 40 GIAB COc1ccc(-c2cc(C)nc(C3CCN(C(=O)c4ccccn4)CC3)c2)cc1 19691098 PMNPVSFOYBNDGK-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1/C=C/N(C)C 19960777 GOWAQMRJJMJCCF-ZHACJKMWSA-N 384.867 4.067 0 40 GIAB CCn1cc(C(=O)Nc2ccccc2Br)c(=O)c2cc(C)ccc21 22234627 DVXOSTXKDRZOKA-UHFFFAOYSA-N 385.261 4.345 0 40 GIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@H](C)[C@@H]1CCCO1 23196268 YKSQSIDYMRTPGB-ACJLOTCBSA-N 389.293 4.117 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)Cc2coc3cc(C)c(C)cc23)c(C)c1 25041691 AIOBIMCWARMFGY-UHFFFAOYSA-N 378.472 4.272 0 40 GIAB CC(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)s1 27344866 SQTCYSUBNCKQCB-INIZCTEOSA-N 376.909 4.171 0 40 GIAB COc1ccc(CN(Cc2ccco2)C(=O)c2cc(=O)c3ccccc3o2)cc1 27749825 NMWAMAAXODDTDZ-UHFFFAOYSA-N 389.407 4.237 0 40 GIAB COc1ccc(S[C@@H](C)C(=O)NCc2cccc(OC(C)C)c2)cc1OC 30849256 PWSNOXZSOWQJGW-HNNXBMFYSA-N 389.517 4.288 0 40 GIAB CC(=O)N[C@H](CC(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1cccs1 31794827 SFBGRCHDUTXFFA-IUODEOHRSA-N 387.530 4.145 0 40 GIAB O=C(c1cccs1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 32721524 WFALTIVBKNWTBM-UHFFFAOYSA-N 392.480 4.139 0 40 GIAB Cc1cc(C(=O)N(C)Cc2ccc(F)c(F)c2)c2nc3n(c2n1)CCCCC3 32760782 ZWLKBKQSEOUTEL-UHFFFAOYSA-N 384.430 4.017 0 40 GIAB Cc1ccc(-c2nc(C(=O)NC[C@H](c3cccs3)N3CCCC3)cs2)o1 32762954 PWZULDBKCSPXRL-OAHLLOKOSA-N 387.530 4.340 0 40 GIAB CC(=O)Nc1nc(C(=O)Oc2ccc3ccccc3c2Br)cs1 32767026 PQXHDKCDEPWUAN-UHFFFAOYSA-N 391.246 4.236 0 40 GIAB CCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1 35648442 WXBPHVRHBYPNJB-MOKGIYGOSA-N 399.493 4.112 0 40 GIAB CCCOc1ccc2cc(S(=O)(=O)Nc3ccc(Cl)cn3)ccc2c1 41095715 OAVSFWYPDXOEIY-UHFFFAOYSA-N 376.865 4.478 0 40 GIAB CC(C)OCCCN1C(=O)c2c(oc3ccccc3c2=O)[C@@H]1c1ccccc1F 41105001 YJBDFBRGTLEHTB-FQEVSTJZSA-N 395.430 4.292 0 40 GIAB C[C@H]1C[C@@H]1c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)o1 42103204 PWEUCOJAHZWROZ-GWCFXTLKSA-N 377.370 4.029 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875457 PSAFSLMBNOLTAH-HSZRJFAPSA-N 380.532 4.455 0 40 GIAB C[C@@H](Sc1ccccc1)C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1 47715552 VKPMCJPZBJBJHU-OAHLLOKOSA-N 390.499 4.226 0 40 GIAB COc1cccc(C(=O)Nc2cc(C)c(I)c(C)c2)c1 57315741 GZAIRAXRQJKRHJ-UHFFFAOYSA-N 381.213 4.169 0 40 GIAB COc1ccc(C(=O)N[C@H](CC(C)C)c2nc(-c3ccc(F)cc3)no2)cc1 61997325 MHEYVUZFWDMLOD-GOSISDBHSA-N 383.423 4.402 0 40 GIAB Cc1cccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccccc2F)n1 67297902 FLPZKBGBDMBNKC-LVWGJNHUSA-N 389.386 4.466 0 40 GIAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccn2)cc1 68322399 BOGATZYYLLKFJC-VGOFRKELSA-N 387.483 4.028 0 40 GIAB Cc1nnc(CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)o1 69946282 CPJWOVXYTDBJMQ-UHFFFAOYSA-N 395.444 4.076 0 40 GIAB COc1ccc2c(ccn2CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)c1 72324571 CEWDXBCVBHIGIS-UHFFFAOYSA-N 391.446 4.245 0 40 GIAB biogenic O=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 72357782 WGOPEVGEYBTJOW-QFIPXVFZSA-N 396.487 4.337 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN2C(=O)c2cscn2)n1 72384066 QCVDDLGZFXNZID-INIZCTEOSA-N 380.473 4.320 0 40 GIAB FC(F)(F)c1cccc(C2(c3nnc(-c4cccnc4)o3)CCOCC2)c1 84364441 QHADYJAFYUTODO-UHFFFAOYSA-N 375.350 4.247 0 40 GIAB O=C(Nc1cccc(C2SCCCS2)c1)C(=O)N1CCCCCCC1 95365147 HNAYDZRCKXKVFE-UHFFFAOYSA-N 378.563 4.287 0 40 GIAB COc1ccc(CCC2CCN(C(=O)c3ccc(Cn4ccnc4)o3)CC2)cc1 95956493 ZCSAKRVXVDBTRI-UHFFFAOYSA-N 393.487 4.018 0 40 GIAB COc1cc(C(=O)Nc2cccc3c2OCO3)ccc1OCc1ccccc1 96007817 WPQVUHFPGRHMRD-UHFFFAOYSA-N 377.396 4.255 0 40 GIAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccccn3)CC2)c1 96183773 GAFDUJFMEARGGX-XMMPIXPASA-N 385.511 4.246 0 40 GIAB Cc1cc(C(=O)N[C@H](C)c2c(-c3ccc(Cl)cc3)noc2C(=O)O)c(C)o1 96296844 GUZBIAHNNSKUIH-SNVBAGLBSA-N 388.807 4.394 0 40 GIAB biogenic,in-vitro Cc1nn2c(O)cc([C@@H](C)Cn3nccc3C)nc2c1-c1ccc(Cl)cc1 100775806 WKDJOQOXMOISKZ-LBPRGKRZSA-N 381.867 4.372 0 40 GIAB O=S(=O)(Nc1ccc(F)cc1C(F)(F)F)c1ccccc1Br 107458716 CQJGREZOFKXYEZ-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223590192 NOBOMLYTRNZUEN-LJQANCHMSA-N 398.572 4.090 0 40 GIAB CCc1cc(S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)ccc1OC 223752181 KEDGORVKRMYOEL-UHFFFAOYSA-N 375.534 4.376 0 40 GIAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224207026 DRRJETFVQWFPPI-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224225825 ZZKFUJSUFNYVDE-NRFANRHFSA-N 398.572 4.339 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 224605760 WYMXFVSXIBKOPD-IAGOWNOFSA-N 394.515 4.500 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccccc1C 225457798 PAHCFRVJYQAQSV-FPOVZHCZSA-N 396.531 4.096 0 40 GIAB CC(C)Oc1cccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)c1 225649864 XSYQCJFTSQGWCM-UHFFFAOYSA-N 397.544 4.083 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)n1 257289864 QANAWIVFLVOCNP-SFHVURJKSA-N 398.413 4.312 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 260762074 GGJOEQZCEKHFEN-ROUUACIJSA-N 396.531 4.427 0 40 GIAB O=c1cc(Cc2ccccc2)[nH]c2cc(-c3ccc(Br)cc3)nn12 409135912 WKYCWAGTEVVNQK-UHFFFAOYSA-N 380.245 4.043 0 40 GIAB O=C(c1ccc(N2CCOCC2)cc1)N1CC2(CCCC2)c2c(F)cccc21 501809115 RTEYAMWFVBNMIY-UHFFFAOYSA-N 380.463 4.135 0 40 GIAB C[C@@H](Cc1cncc2ccccc12)C(=O)NCC1(CO)CC(c2ccccc2)C1 509493256 HHNMVIXCVZCTSO-SIPIWMQHSA-N 388.511 4.086 0 40 GIAB O=C(NCc1ncc(C(F)(F)F)cn1)N1CC=C(c2cccc(Cl)c2)CC1 568727700 XYMLWYCNQCELNR-UHFFFAOYSA-N 396.800 4.148 0 40 GIAB O=c1c2cc(Cl)cc(Cl)c2nc2n1CC/C2=C\c1cc2n(n1)CCCC2 656103319 AMIPRBPSMDFCSK-YRNVUSSQSA-N 387.270 4.180 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1 1937292 GSWCHGPHKYCDLD-KRXBUXKQSA-N 377.271 4.482 0 40 GIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(Cl)cc3)N2C1=O 2463452 CXMHSKJCAOJWGZ-GOEBONIOSA-N 392.908 4.330 0 40 GIAB c1ccc(-c2cc3c(Sc4nnnn4-c4ccccc4)ncnc3s2)cc1 2620755 YFMNMYBDGYFNFP-UHFFFAOYSA-N 388.481 4.485 0 40 GIAB CSc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 2638777 NFGKTJCKMVOZCV-IBGZPJMESA-N 392.480 4.207 0 40 GIAB Cc1ccccc1S(=O)(=O)Nc1ncnc2scc(-c3ccccc3)c12 2660075 SWXSUXOICZXHGJ-UHFFFAOYSA-N 381.482 4.468 0 40 GIAB COc1cccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c1 2707907 JJHSYHRBMBSEOX-UHFFFAOYSA-N 375.424 4.162 0 40 GIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc2c(c1)OCCO2 2725893 WYHHEKWLLSEMSV-UHFFFAOYSA-N 397.862 4.225 0 40 GIAB COc1ccc(Br)cc1CN1CCC(N2CCC(C)CC2)CC1 2784951 IVSMHMVOAMMWET-UHFFFAOYSA-N 381.358 4.154 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)s2)cc1 3314298 ZUNRPLLEWROSJE-IUODEOHRSA-N 392.550 4.077 0 40 GIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccccc1 3454259 CSBNNCCRIKKJAJ-UHFFFAOYSA-N 378.394 4.125 0 40 GIAB COc1ccc(CC(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 4120166 HUBHTHYHLKVWLA-UHFFFAOYSA-N 392.883 4.162 0 40 GIAB CCc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1 4425570 HIKXXRMIYBENDB-MOKGIYGOSA-N 383.494 4.276 0 40 GIAB COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(C)cc3)no2)c1 4573155 MGOZYWYAQHQMFQ-LJQANCHMSA-N 393.443 4.040 0 40 GIAB O=C1N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 4689372 HKRGEEDUFDYVRX-NTUHNPAUSA-N 383.618 4.450 0 40 GIAB COc1ccc(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1OC 4846762 FVLJDOCXXSPHLE-UHFFFAOYSA-N 394.398 4.336 0 40 GIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccccc1 5136643 FQCGXIFEQGLXHK-UHFFFAOYSA-N 392.480 4.080 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 5209772 DXSLXWHHNHPQNB-SNVBAGLBSA-N 376.844 4.384 0 40 GIAB COc1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(OC)cc1Cl 5235146 BFGIUDVURAJSPO-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2F)c1 5259069 JGXALUKEAWPHPM-UHFFFAOYSA-N 391.377 4.225 0 40 GIAB Cc1cccc(OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)c1C 5345447 ZIYUAUQGZUCPRJ-UHFFFAOYSA-N 394.500 4.386 0 40 GIAB CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 5846489 MHAANUTWMGVNEL-UHFFFAOYSA-N 388.272 4.359 0 40 GIAB CCCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(=O)[nH]n2[C@@H](C)CC 6075902 DMEDOSBUNUBGRY-SJCJKPOMSA-N 375.494 4.360 0 40 GIAB COc1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)c(OC)c1 6288982 UCSAPODLPZRYCD-UHFFFAOYSA-N 393.439 4.300 0 40 GIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)N[C@@H]1CCCc2ccccc21 6375961 LGNNEHMUPABHDF-JOCHJYFZSA-N 390.483 4.228 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc2cc(O)ccc12 6389110 OWOBBQBDSDUJKH-UHFFFAOYSA-N 386.860 4.334 0 40 GIAB Cc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 6670157 HFBMUNLKXRJFSV-GCJKJVERSA-N 388.448 4.138 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cs2)c1 6680951 XQASZXKQBZQIHD-AWEZNQCLSA-N 392.546 4.038 0 40 GIAB COC(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCCC4)sc3c2)cc1 7512956 WTBZBYHZCJMOMA-UHFFFAOYSA-N 396.468 4.292 0 40 GIAB CCN(CC)Cc1ccccc1CNC(=O)COc1ccc(F)cc1Cl 7946403 YHXGIOMHIJJHFK-UHFFFAOYSA-N 378.875 4.016 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1nc(-c2ccc(Cl)cc2)no1 8006940 KVCUOKDFROSRIL-UHFFFAOYSA-N 397.843 4.252 0 40 GIAB CCc1ccccc1NC(=O)CNC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 8024177 UTOALVDNMFOQSP-INIZCTEOSA-N 390.483 4.269 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1 8489208 PGGSHBHQLCARHG-VXGBXAGGSA-N 394.928 4.015 0 40 GIAB Cc1noc(C)c1CCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 8852691 SMPUZZPQHRPHFV-UHFFFAOYSA-N 398.484 4.290 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 9224874 QPNXWLRURRCDOK-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB CCOc1ccc(N2C[C@@H](c3nc(-c4ccccc4Cl)no3)CC2=O)cc1 9318635 VDGLLGGFNSDQCF-ZDUSSCGKSA-N 383.835 4.309 0 40 GIAB CN(Cc1ccccc1N1CCOCC1)C(=O)Nc1cccc2ccccc12 11005584 YURRLCVOXMKBDQ-UHFFFAOYSA-N 375.472 4.340 0 40 GIAB COc1cc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)ccc1N1CCCC1=O 11447324 CMVDESGLTAMTQJ-HZPDHXFCSA-N 384.863 4.218 0 40 GIAB CCOc1c(Cl)cc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1OC 12516297 KLXLBHFJSVXPGS-UHFFFAOYSA-N 388.895 4.018 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12793478 UIEYHGBXURJLKC-MRXNPFEDSA-N 393.361 4.334 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nnc(-c2ccccc2)s1 12801113 BYGRWQFMXHKFHX-GOSISDBHSA-N 390.468 4.108 0 40 GIAB O=C(Cc1csc(-c2ccco2)n1)Nc1cc2c(cc1Cl)OCCCO2 12825547 KVLNKPBAXDQBOA-UHFFFAOYSA-N 390.848 4.399 0 40 GIAB Cc1nc(/C=C/C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cs1 12826788 LLQNLODALDERIM-BQYQJAHWSA-N 396.541 4.118 0 40 GIAB CCN1CCc2nc(NC(=O)c3cccnc3Sc3ccccc3)sc2C1 12856371 GQTRAYNLLPKSCR-UHFFFAOYSA-N 396.541 4.320 0 40 GIAB CC(C)(C)C1CCC(C(=O)NC[C@H](c2cccs2)N2CCOCC2)CC1 12973614 XOHIFSLONNDQMD-DAWZGUTISA-N 378.582 4.090 0 40 GIAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC 13096216 ZWAMYOIIQXIOPU-ZDUSSCGKSA-N 396.409 4.182 0 40 GIAB CC1(C)Cc2nc3oc4c(=O)n(CCCc5ccccc5)cnc4c3cc2CO1 13207154 BBDYGELDOLDXNL-UHFFFAOYSA-N 389.455 4.022 0 40 GIAB Cc1cccc(C)c1NC(=O)CN(C)Cc1ccc(F)cc1Br 14085755 AZOQXIIPKASABC-UHFFFAOYSA-N 379.273 4.276 0 40 GIAB COc1ccc2c(CC(=O)NCc3ccc(CN4CCCCC4)cc3)coc2c1 14185069 NZWRJWXVXWTTSN-UHFFFAOYSA-N 392.499 4.286 0 40 GIAB C[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccccc2-c2cccs2)C1=O 14201668 RZUHSTKCBHAQGK-AWEZNQCLSA-N 378.453 4.168 0 40 GIAB O=C(c1cccc(I)c1)N1CCC[C@@H]1c1ccccc1 14361923 SHMIMAFANOEMHD-MRXNPFEDSA-N 377.225 4.269 0 40 GIAB Cc1ccc(C)c(OCCOC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1 14704483 TWXNSPQELKDEOM-UHFFFAOYSA-N 389.666 4.477 0 40 GIAB CCN(CC)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 16101273 USXKOAICKUFHOL-UHFFFAOYSA-N 383.311 4.096 0 40 GIAB Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)cc1 17987141 FORNIPXLEOVJBR-XPGWFJOJSA-N 377.440 4.140 0 40 GIAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(CCc2ccccc2)C1 19081814 NMKJASKBDHFFJL-RBBKRZOGSA-N 379.548 4.240 0 40 GIAB COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3c(c2)C[C@@H](C)O3)cc1 19497888 MLCWVJIUGKXXFN-QGZVFWFLSA-N 388.467 4.256 0 40 GIAB C[C@@H]1Cc2cc(CC(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)ccc2O1 19498075 LGXCMEYFMBHVIO-AEFFLSMTSA-N 383.463 4.009 0 40 GIAB C[C@H]1Cc2cc(CC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1 19498078 INJNXKHWKBLGOA-FUHWJXTLSA-N 383.463 4.009 0 40 GIAB CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(=O)[C@H](N)CC(C)C 19703398 JDRDVRWNFLWGCJ-GOSISDBHSA-N 394.471 4.086 0 40 GIAB biogenic CC(C)c1nc2ccccc2n1[C@H](C)C(=O)Nc1nc(-c2cnn(C)c2)cs1 19718191 HRGINZFWHGYDHW-CYBMUJFWSA-N 394.504 4.216 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1C 20110221 YMMXYVFVGXRSTE-MRXNPFEDSA-N 380.488 4.266 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)c1 20152174 HKNZLSHAAVDMIY-UHFFFAOYSA-N 394.496 4.491 0 40 GIAB CC(C)(C)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1 20468041 KUQGPPXTOFXGRZ-ATVHPVEESA-N 395.915 4.317 0 40 GIAB Cc1nnc(NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)s1 23136574 KUVSBUUKJORRHA-UHFFFAOYSA-N 399.423 4.247 0 40 GIAB C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1Br 23526207 XUYGVIUJCPVORK-JTQLQIEISA-N 396.668 4.365 0 40 GIAB COc1ccccc1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 23684464 KKZGWZQFNIBWEA-UHFFFAOYSA-N 396.468 4.161 0 40 GIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccc(OC)cc1 24831799 KEFBGSYNTZJVPA-SIKLNZKXSA-N 395.503 4.117 0 40 GIAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(OC)c(Cl)c2)cc1C 27746410 IMMDXIBAWFFMFA-UHFFFAOYSA-N 387.823 4.358 0 40 GIAB O=C(NCc1ccccn1)c1ccc(COc2cccc(Cl)c2Cl)o1 27984794 MQOBJZDFHUPNLO-UHFFFAOYSA-N 377.227 4.490 0 40 GIAB CCCOc1ccc(-c2nsc(NC(=O)c3ccccc3F)n2)cc1OC 28286880 LAGUNLKVEZOUJT-UHFFFAOYSA-N 387.436 4.394 0 40 GIAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccco1)Cc1ccccc1Cl 28405146 QYBXJTDYWSKIGB-FQEVSTJZSA-N 383.831 4.302 0 40 GIAB O=C(Cn1c(-c2ccccc2Cl)nc2ccccc21)NCCc1ccccn1 32657135 AZXUSXKWTJNXFR-UHFFFAOYSA-N 390.874 4.111 0 40 GIAB O=C(NCCCn1ccc2ccccc21)c1cc(Br)ccc1F 33028395 DUHGALZGZIHKMG-UHFFFAOYSA-N 375.241 4.363 0 40 GIAB CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@H]1c1ccc(Cl)cc1 36620474 FWFCWNCHXZPETA-SFHVURJKSA-N 392.908 4.133 0 40 GIAB O=C(CCn1ccc2c(Br)cccc21)Nc1ccc2c(c1)OCO2 40266676 HVBGAYRKUGEVCM-UHFFFAOYSA-N 387.233 4.161 0 40 GIAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 44911460 DOVDXUZWNRUHEU-UHFFFAOYSA-N 380.488 4.022 0 40 GIAB COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1Cl 46086837 GWMCFXRZAZVINO-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB CCN1CCN(c2ccc(N[C@H](C)c3nnc(-c4ccccc4)o3)c(C)c2)CC1 57833283 WAKZMIYAQWTKIA-GOSISDBHSA-N 391.519 4.360 0 40 GIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(c2ccccc2O)CC1 58120346 OXLRZFAOHLEIHC-UHFFFAOYSA-N 395.547 4.400 0 40 GIAB COCCN[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 58170296 SGZHNWFFHPGLQX-MRXNPFEDSA-N 386.801 4.275 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1c[nH]c2cc(Cl)ccc12 58177884 GPWYDILWQSLQAA-UHFFFAOYSA-N 378.863 4.338 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1 59843113 GBFIRHYIKBCHSX-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB COc1ccc(NC(=O)CSc2nccn3nc(-c4cccs4)cc23)cc1 67290091 BGJRSTJTUWPESX-UHFFFAOYSA-N 396.497 4.197 0 40 GIAB O=C(Nc1nncs1)NC1(Cc2ccc(Br)cc2)CCCCC1 69415227 MTYSBYMCXNUTPD-UHFFFAOYSA-N 395.326 4.368 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2 71285838 UJTRLZADDMBHFV-LQWHRVPQSA-N 398.547 4.023 0 40 GIAB Cc1csc(C(=O)N[C@@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200381 OTIHNJKBLJOKSL-HZPDHXFCSA-N 376.453 4.485 0 40 GIAB Cn1cnnc1Sc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1 84331880 DNEGYQLBGJXGOU-UHFFFAOYSA-N 384.892 4.290 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@H](CNCc2cccc(Br)c2)C1 89212685 YUSYSDWSIRTGEE-OAHLLOKOSA-N 383.330 4.186 0 40 GIAB Cn1cnnc1[C@H]1CCCN1C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 89761917 AHGRNRHLEYBYEQ-CQSZACIVSA-N 390.365 4.071 0 40 GIAB COC(=O)c1c(NC(=O)Cc2noc3ccccc23)sc2c1CCCCC2 95350708 HEDJWJDDHUQTNU-UHFFFAOYSA-N 384.457 4.126 0 40 GIAB Cc1ccccc1-c1csc(NC(=O)c2cn(Cc3cccc(F)c3)nn2)n1 95965667 IWVNHTUWQONICJ-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB CCC(CC)NC(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 96154560 DLZNASDKAODKAL-UHFFFAOYSA-N 384.505 4.470 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3C=CCC3)CC2)on1 100743740 FMGZPMCFCCNLRX-GBESFXJTSA-N 394.519 4.495 0 40 GIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C(=O)O)cc2)cc1 102093746 TWFORZRXUZKVDX-VXAPCQRLSA-N 389.451 4.495 0 40 GIAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc2c(c1)OCO2 102717366 YXNLZXKTCZUQMW-UHFFFAOYSA-N 391.452 4.301 0 40 GIAB Cc1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 113966041 LNDAPBGZFMVRQL-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB Cc1ccccc1[C@H]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCS1 219277229 LCVLXTGONWFEPT-WFNSPDMASA-N 381.497 4.444 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219329181 KEOIGGWGOUKPTD-GOSISDBHSA-N 383.423 4.000 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222704200 YFENFLCCRPWGTG-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222775878 ZIASLWPHXCLYLS-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC)cc1 223097785 ANWYLFJNUXPQRK-QFIPXVFZSA-N 380.532 4.043 0 40 GIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224154494 CDNZJINVOWDUQW-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224163715 FJCBNMGTFQHEPR-OAQYLSRUSA-N 394.559 4.344 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225238103 MGXHHOOLAYBCIA-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)Cc1ccccc1C 225492186 JWDWJISAOGMBCE-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C(C)(C)Br)cc1 225594528 BXQRSWBPEKHTIH-CQSZACIVSA-N 383.330 4.052 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2snnc2-c2ccc(Cl)cc2)cc1 225770699 MVJNROCODKOHHH-UHFFFAOYSA-N 387.848 4.288 0 40 GIAB COc1cccc(-c2ccc(C(=O)N[C@H](Cn3nccn3)c3ccccc3)cc2)c1 253401686 NKWCVIRONVHEDI-HSZRJFAPSA-N 398.466 4.125 0 40 GIAB Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1C(=O)O 408619739 HDMOMHKDXWLHOR-UHFFFAOYSA-N 386.517 4.113 0 40 GIAB COc1ccc(NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409120639 RLWIPDUTMLYPPO-UHFFFAOYSA-N 383.469 4.383 0 40 GIAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)NC2=O)c2ccccc21 409126175 AWXXCMSKNPZLDQ-UNOMPAQXSA-N 394.452 4.053 0 40 GIAB O=C(CCc1nc2ccccc2[nH]1)N1CCC(c2nc3c(s2)CCCC3)CC1 568383531 RROWGMKGFGCGDB-UHFFFAOYSA-N 394.544 4.237 0 40 GIAB CC(C)(C)[C@H]1CC[C@H](N2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CC1 585288066 VHWZPWBOIKNBFL-HOIFWPIMSA-N 397.506 4.012 0 40 GIAB CCc1ccc(N2C(=O)C[C@H](NCC(c3ccccc3)c3ccccc3)C2=O)cc1 1288026 RBOLCDLCRARKTC-DEOSSOPVSA-N 398.506 4.303 0 40 GIAB CCCc1nc(NCc2ccccc2Cl)c2nnn(Cc3ccccc3)c2n1 1346706 LWJOWEIKPAERCG-UHFFFAOYSA-N 392.894 4.488 0 40 GIAB CCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccco1 1364403 YONGYSTZODVAHM-UHFFFAOYSA-N 399.501 4.289 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 1410931 BZWCQSXSYUFESP-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(C[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)O)cc1 1445891 VTUAHHLUVVNVDO-AWEZNQCLSA-N 381.350 4.166 0 40 GIAB COc1ccccc1-c1coc2cc(OCC(=O)OCCC(C)C)ccc2c1=O 1770203 QWBLGGPWWZXRQX-UHFFFAOYSA-N 396.439 4.437 0 40 GIAB CCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 2134723 QGZZQLSJPSKXQZ-LCJITAHGSA-N 392.499 4.039 0 40 GIAB biogenic Cc1ccc([C@H]2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1 2218380 JMYSUFKPMUIMNU-HXUWFJFHSA-N 398.510 4.024 0 40 GIAB aggregator CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(SC)cc1 2463438 ZDADDUBXLZTFOB-ZBFHGGJFSA-N 390.530 4.010 0 40 GIAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1ccc(F)cc1F 2657139 PKJSYEXBPRTMFG-UHFFFAOYSA-N 385.341 4.352 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(F)cc1 2764023 OKRSYUSMRFULTH-UHFFFAOYSA-N 385.420 4.082 0 40 GIAB CN(C(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)c1ccccc1 3134458 LRKADTJWVMBLOW-UHFFFAOYSA-N 386.373 4.192 0 40 GIAB CNC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CC[C@@H](C)C2 4326490 NFQIPPJBZNKEKS-CYBMUJFWSA-N 388.558 4.353 0 40 GIAB CC(C)c1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2C)cc1 5001727 VKUOMMWZGQLFDB-UHFFFAOYSA-N 380.517 4.161 0 40 GIAB O=C(c1ccccc1)[C@H]1C(/C=C/c2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 5271006 CBAZFOCQDJTTPE-JHXSTMATSA-N 394.430 4.433 0 40 GIAB CCOC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 5548145 HQWKKQGUOYTEJA-MRXNPFEDSA-N 380.440 4.331 0 40 GIAB CCCCN1C(=O)c2ccc(C(=O)OCc3ccc(F)cc3Cl)cc2C1=O 6083566 HGGCOUMLBGWDBF-UHFFFAOYSA-N 389.810 4.232 0 40 GIAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCC(=O)OCc1ccccc1 6509487 AWRDRTIXCHDQOA-UHFFFAOYSA-N 398.311 4.086 0 40 GIAB Cc1nn(CCC(=O)N(C)C23CC4CC(CC(C4)C2)C3)c(C)c1Br 6526257 BMOKXXHWMDUHGW-UHFFFAOYSA-N 394.357 4.080 0 40 GIAB Cc1nnc(SCC(=O)c2ccc3c(c2)CCCC3)n1Cc1ccccc1 6531779 AFMRLGCNBQVBAO-UHFFFAOYSA-N 377.513 4.489 0 40 GIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cc3ccccc3o2)C1=O 6647583 PDNHQRWZWLQJCK-XMMPIXPASA-N 398.418 4.236 0 40 GIAB O=C1Nc2ccccc2S[C@H]1Nc1ccc(-c2nnc3n2CCCCC3)cc1 6831235 FXFKRJCFKWJONB-OAQYLSRUSA-N 391.500 4.154 0 40 GIAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1F 7053997 ZTJRVONOJUPOOJ-UHFFFAOYSA-N 387.388 4.117 0 40 GIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 7078096 GMYYDAQSKJPNDT-CVSYOPMASA-N 388.272 4.371 0 40 GIAB COc1ccc(C(=O)NCc2nc3ccccc3n2CCC(C)C)cc1OC 7545230 DBBWWUKZXJFLAW-UHFFFAOYSA-N 381.476 4.030 0 40 GIAB Cc1ccccc1/N=c1\scc(-c2ccc(Cl)cc2)n1N1CCOCC1 7572750 LKDOSMORPJYNCM-XDOYNYLZSA-N 385.920 4.379 0 40 GIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)ccc21 7670637 SJXALFIAQSDJSB-UHFFFAOYSA-N 393.472 4.144 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cccc(N4CCCC4=O)c3)s2)cs1 7821728 AAJCIRQVVQFQME-UHFFFAOYSA-N 397.525 4.237 0 40 GIAB CN(C(=O)Cn1c(NCc2ccccc2)nc2ccccc21)C1CCCCC1 8012960 CHPKINKWUIDLAG-UHFFFAOYSA-N 376.504 4.440 0 40 GIAB CN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2s1 8120934 JWOVFKMFSYVFJN-UHFFFAOYSA-N 390.306 4.129 0 40 GIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)NCC3CCCCC3)o2)cc1 8401663 HXEDJDZRWJXDFO-CQSZACIVSA-N 389.521 4.312 0 40 GIAB CCN(CC)c1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)c(C)c1 8702107 NENFJAHRBDLDFW-UHFFFAOYSA-N 388.313 4.228 0 40 GIAB NC(=O)c1ccccc1OCC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 8734265 ZNYAEWJHZNKXPK-UHFFFAOYSA-N 388.398 4.335 0 40 GIAB O=C(Nc1cnc2sc3cc(Cl)ccc3n2c1=O)c1ccccc1Cl 9029248 PLTGXGFAJROFDV-UHFFFAOYSA-N 390.251 4.468 0 40 GIAB COC(=O)C[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccc1Cl 9112229 NIIAMXRNDSJYJI-INIZCTEOSA-N 384.234 4.096 0 40 GIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 10629841 KNWWIHKQSXAHMX-INIZCTEOSA-N 395.406 4.108 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccccc2F)cc1 12062740 NTBFCDYURRBCDC-QGZVFWFLSA-N 399.422 4.461 0 40 GIAB OC1(c2ccccc2F)CCN(Cc2ccccc2OCc2ccccn2)CC1 12240420 XUGDQVFWCSZEIL-UHFFFAOYSA-N 392.474 4.283 0 40 GIAB Cc1cnc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)s1 12519902 XKKYHYQEVKYSEJ-UHFFFAOYSA-N 378.910 4.330 0 40 GIAB O=C(NCCSCc1ccc(Br)s1)c1ccc2[nH]cnc2c1 12556488 CTDGDYOVFKJKSK-UHFFFAOYSA-N 396.335 4.050 0 40 GIAB COc1cccc(-c2cc(CC(=O)N3c4ccc(F)cc4CC[C@@H]3C)no2)c1 12865488 CAMKGIFRQMOHRO-AWEZNQCLSA-N 380.419 4.400 0 40 GIAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12974788 GYKDZWQTXQWKLM-ZHACJKMWSA-N 396.918 4.250 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1 13041206 VUVOBOXFYORMBC-DHZHZOJOSA-N 381.863 4.029 0 40 GIAB COc1ccc2nc(-c3cccc(NC(=O)Nc4ccc(F)cc4)c3)cn2n1 13709855 OBONKEKOXQNHQN-UHFFFAOYSA-N 377.379 4.188 0 40 GIAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 13993763 XIBQPSXGRWPDPR-KRWDZBQOSA-N 380.488 4.464 0 40 GIAB c1ccc(/N=c2\scc(-c3ccccc3)n2CCCN2CCOCC2)cc1 16733584 VJKQFZONKQAGFD-FCQUAONHSA-N 379.529 4.171 0 40 GIAB Cc1ccc2cc3c(NS(=O)(=O)c4ccccc4)nn(CC(C)C)c3nc2c1 17016812 LKDSEEMYHUYWMM-UHFFFAOYSA-N 394.500 4.350 0 40 GIAB C[C@H]1CCC[C@H](C)N1C(=O)NCCCCCCNC(=O)N1[C@@H](C)CCC[C@H]1C 19075016 HZMQHKCUGXITEE-LWYYNNOASA-N 394.604 4.492 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4ccccc4F)C3)cc2n1 19117142 FBVVNIFPZQZTFR-CQSZACIVSA-N 378.373 4.185 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2cccc(F)c2)on1 19121861 WSAOMDLOHBNUQN-IBGZPJMESA-N 394.450 4.184 0 40 GIAB Cn1nc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2nccnc21 19289442 CLBQVULMRLEASC-UHFFFAOYSA-N 376.291 4.050 0 40 GIAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)CC1CCCCC1 19570921 ULIPGGVCPOKGDS-FQEVSTJZSA-N 381.520 4.404 0 40 GIAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2)C1 19580368 YWORVBNPLWZNOB-AREMUKBSSA-N 399.538 4.272 0 40 GIAB CCn1cc(CN2CCO[C@@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cn1 19693616 NLOUMFHMGCLQFB-OAQYLSRUSA-N 382.895 4.192 0 40 GIAB O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(Cc1ccc(F)cc1)C3 20390814 KPHFLZLGCZHSBP-UHFFFAOYSA-N 385.822 4.426 0 40 GIAB Cc1c(C(=O)COC(=O)CCc2nc(-c3ccsc3)no2)oc2ccccc12 22017945 QLIBLPAQKQFFEC-UHFFFAOYSA-N 396.424 4.211 0 40 GIAB COCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22862213 RWVNNNIJTFVKHA-IBGZPJMESA-N 388.964 4.352 0 40 GIAB CC[C@@H](C(=O)N1CCN(Cc2nc(-c3ccco3)cs2)CC1)c1ccccc1 23137303 UFCPKFSQEAJUGP-GOSISDBHSA-N 395.528 4.241 0 40 GIAB Fc1ccc(CNc2nnc(Sc3nccc(C(F)(F)F)n3)s2)cc1 24055089 ZPMKMIDXMXJLJT-UHFFFAOYSA-N 387.387 4.249 0 40 GIAB O=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2cc3ccccc3o2)CC1 24839963 WFBBKXNEJWJNCK-UHFFFAOYSA-N 384.435 4.184 0 40 GIAB C[C@@H]1CN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)C[C@@H](C)O1 25140162 DJLNLRWTJFDHQO-HZPDHXFCSA-N 398.507 4.276 0 40 GIAB O=C(NCCCn1cc(Br)cn1)Nc1cccc(Cl)c1Cl 27928829 NJJPOORKOFFVKL-UHFFFAOYSA-N 392.084 4.164 0 40 GIAB Cc1ccc2oc(C(=O)N(Cc3sccc3C)C[C@H]3CCCO3)cc(=O)c2c1 27992967 LMSLPNQSFBOSKJ-MRXNPFEDSA-N 397.496 4.293 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccccc2)on1)c1ccc(OC)cc1 28296112 KGRHZNBYOBAOJK-NRFANRHFSA-N 393.487 4.163 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cnn(Cc4ccccc4)c3)sc2c1 28838091 YAEDQVPYFQABFE-UHFFFAOYSA-N 378.457 4.192 0 40 GIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1 30943421 ZXSLIEHIRGEQKE-UHFFFAOYSA-N 391.471 4.449 0 40 GIAB O=C(NC1CC1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 32093122 VPLOKZGJSWIYQQ-QFIPXVFZSA-N 388.511 4.408 0 40 GIAB CCn1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)n1 36614261 FZBYOOWXOYNTHE-GFCCVEGCSA-N 393.422 4.045 0 40 GIAB C[C@@H]1CCN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c2ccccc2S1 36619839 JZGGIAWKWCAMIO-GFCCVEGCSA-N 395.933 4.275 0 40 GIAB COc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccccc3)cs2)c1N 38486690 BWRTXYXDFDDTEX-UHFFFAOYSA-N 383.864 4.302 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 40040064 HSAWNTXPRHSRSR-MRXNPFEDSA-N 383.513 4.303 0 40 GIAB COc1ccc2c(c1)c(C(=O)N(C)Cc1ccc3c(c1)OCO3)c(C)n2C1CC1 40079616 YYUZCZVFZCKQBI-UHFFFAOYSA-N 392.455 4.294 0 40 GIAB O=C(NCc1ccco1)Nc1ccc(NC(=O)c2ccoc2)cc1C(F)(F)F 40120558 PLYDQYAJDJITFL-UHFFFAOYSA-N 393.321 4.465 0 40 GIAB CCN(C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C1CCCCC1 40141748 NVKQDWKUYVQKAL-UHFFFAOYSA-N 385.529 4.455 0 40 GIAB COc1ccc(NC(=S)Nc2cccc(I)c2)cc1 47807139 WSSLBSDMQSDZFD-UHFFFAOYSA-N 384.242 4.109 0 40 GIAB C[C@@H](NCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(Cl)cc1 57315445 XRJLSEZZLGRBOG-OAHLLOKOSA-N 397.906 4.289 0 40 GIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)NCc2ccccc2)n1 64579559 KLSNZRNQIGZVQH-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB C[C@H](c1ccccn1)N(C)C(=O)NCc1ccc(Br)cc1Cl 68405727 XNWSOBCYPVSPGM-LLVKDONJSA-N 382.689 4.400 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCN(C3CCCCC3)C2)c(OC)c1 72312739 PALRWKDXEPKPEB-UWJYYQICSA-N 386.536 4.022 0 40 GIAB Cc1ccccc1OCC(=O)N[C@@H]1CCC[C@@H](OC(=O)Nc2ccccc2)C1 77200145 WTCRFGMKCXZGLW-RTBURBONSA-N 382.460 4.050 0 40 GIAB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cccs2)cs1 95949136 QXVJTUFWNLWQOW-UHFFFAOYSA-N 392.527 4.306 0 40 GIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3ncoc3C(C)C)n2)cc1 95956645 NYJUYWRKPLJRGS-GFCCVEGCSA-N 398.488 4.371 0 40 GIAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccccc3)no2)cc1F 98211339 FAICLBHLKACYQR-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB CCOc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1 218832727 JPZHVLXZJHAOHY-UHFFFAOYSA-N 378.266 4.482 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219315791 QZBUYORLZXQXGG-INIZCTEOSA-N 385.851 4.172 0 40 GIAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 224343893 AXKKAFBUCZNMFK-UHFFFAOYSA-N 395.436 4.315 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1ccc2ccccc2c1 224644694 UYGPOKDHQSNNOX-UHFFFAOYSA-N 391.467 4.290 0 40 GIAB CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(Cl)cc1 224721909 XDUHMMWDVFFGTF-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CCOc1cc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)ccc1OC 224935403 GHHOFITZFWUCEH-MRXNPFEDSA-N 383.488 4.056 0 40 GIAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)c1 225690173 UJPBBDVMZZEPRX-LJQANCHMSA-N 398.522 4.175 0 40 GIAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 225732690 KBXVSMMRXVUWBK-UHFFFAOYSA-N 379.287 4.355 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)Nc1cccc(N2CCCC2=O)c1 225778141 YXQKUEORGVDZTH-UHFFFAOYSA-N 392.883 4.478 0 40 GIAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCCCc2ccccc2)n1 225966345 CRIONQFZWDHJGO-IRXDYDNUSA-N 397.592 4.187 0 40 GIAB O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(Oc2ccncc2Cl)CC1 253472799 PKJSYQLUPKLMLK-UHFFFAOYSA-N 398.812 4.366 0 40 GIAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(Cc1ccccc1C(=O)O)[C@H]3Cc1ccccc1 257205756 BALYYGSUJHGPRY-WHGMEAMLSA-N 390.527 4.101 0 40 GIAB Cc1cnc(C(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cn1 257217574 CZOBWDVHJYMQGI-MRXNPFEDSA-N 391.450 4.001 0 40 GIAB O=C1N/C(=C/c2ccccc2Cl)C(=O)N1Cc1ccc(Br)cc1 408928346 AFMYGXNCOAGPAE-OQLLNIDSSA-N 391.652 4.195 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3ccnc(Oc4ccccc4Cl)c3)C2)n1 517190876 JZQFGMVPTJOWAK-ZDUSSCGKSA-N 399.838 4.240 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)oc2c1ccc1ccccc12 630386581 XZOPEGKZIRDGEK-UHFFFAOYSA-N 384.391 4.373 0 40 GIAB Cc1cccc([C@@H](C)Nc2nc(CN(C)C)nc3sc(C(=O)O)c(C)c23)c1 649391296 FFAUKZQIDQBUAO-CYBMUJFWSA-N 384.505 4.241 0 40 GIAB O=C(c1coc(C2CC2)n1)N1CCCc2c(Br)c(F)cc(F)c21 667767226 PJXUJMAGJOTXNV-UHFFFAOYSA-N 383.192 4.186 0 40 GIAB O=C1NCCc2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@H]43)cc21 681611524 DTXZPWIRHXIICS-KSEOMHKRSA-N 389.499 4.163 0 40 GIAB CCCn1cc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)cn1 1615152543 ADZHNLMJTCRFTP-QFIPXVFZSA-N 384.499 4.096 0 40 GIAB O=C(CSCc1ccccc1)NC[C@@H](O)c1ccc(-c2cccs2)cc1 1775978914 VPWZSPHYZJBRLJ-LJQANCHMSA-N 383.538 4.498 0 40 GIAB COc1cc(COc2cc3oc(=O)cc(C)c3cc2Cl)cc(OC)c1OC 950427 HFTBVRSVKNYSQD-UHFFFAOYSA-N 390.819 4.360 0 40 GIAB biogenic O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@H](c2ccccc2)O1 1066357 VRDRBKFJOSGCDE-GGAORHGYSA-N 375.424 4.237 0 40 GIAB CCCc1nc2ccc(NC(=O)CC)cc2c(=O)n1Cc1ccc(Cl)cc1 1363180 VPUAKHMPWZFKJM-UHFFFAOYSA-N 383.879 4.399 0 40 GIAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)C(=O)O 2197329 PHDJUNBRRZVRNM-LLVKDONJSA-N 392.546 4.407 0 40 GIAB COc1ccc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1 2406514 QAWDGXDPVUCQSK-UHFFFAOYSA-N 379.441 4.424 0 40 GIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCCC[C@@H]3C)s2)cc1 3449817 YHMJIWFBWBGOOG-ZDUSSCGKSA-N 376.551 4.337 0 40 GIAB C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 3504084 NHGVMRSLKGYEQR-JTQLQIEISA-N 394.287 4.088 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 3542409 MMAMQYQAFOBGAS-NVXWUHKLSA-N 396.516 4.314 0 40 GIAB O=C(O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 4731422 KDDBPCKYRYGKHD-QHCPKHFHSA-N 382.419 4.465 0 40 GIAB Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(C(C)C)C2=O)cc1 4738788 BFTHLZKDMWYEKX-GOSISDBHSA-N 399.878 4.223 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c1 4954430 KIKZEVTWUVUFJH-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)O)n2-c2cccc(Cl)c2)cc1 4994018 WQZIJUIBBPQZTL-UHFFFAOYSA-N 388.880 4.018 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)c1 5136618 KCSXWHMHGSDWHU-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1cccc(F)c1 5163892 WBMRCZDDGIOYSR-RRPUWOKSSA-N 383.463 4.343 0 40 GIAB CC(=O)c1nn(-c2ccc(Cl)cc2Cl)/c(=N/C(=O)c2ccccc2)s1 5726498 KPKWGSCZZXMVAL-JZJYNLBNSA-N 392.267 4.184 0 40 GIAB O=S(=O)(c1ccc(O)cc1)c1ccc(O)c(C2C3CC4CC(C3)CC2C4)c1 5769832 UNVSYWKCGNLPPV-UHFFFAOYSA-N 384.497 4.470 0 40 GIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1ccc(F)c(F)c1F 5938169 WUELLOVSFJWRJF-CQSZACIVSA-N 390.390 4.210 0 40 GIAB O=c1[nH]c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccsc12 6315679 NKEVHKVCPXRQNN-UHFFFAOYSA-N 399.476 4.009 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)N(C)Cc4ccccc4)c(C)c3cc12 6624424 BLAYOASSWQNXAK-UHFFFAOYSA-N 375.424 4.357 0 40 GIAB biogenic CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(OC)cc1 6753250 BDRDBBTXWSCTOX-NRFANRHFSA-N 377.444 4.055 0 40 GIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](/C(Br)=C/c2ccccc2)N1 6829388 UHPNTMYGICEKTN-PDUYLLJLSA-N 397.272 4.244 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(OCC)c(OC)cc1C 6844664 PELAPMCFJUUGBZ-GOSISDBHSA-N 388.489 4.170 0 40 GIAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc1 6845613 UKBXWZPHHONOKJ-PDGQHHTCSA-N 383.469 4.433 0 40 GIAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2Cc2ccccc2)Oc2ccccc21 6905274 LUPFIKAKAYRPFQ-HSZRJFAPSA-N 386.451 4.030 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 6931132 XQFOUNMLUNMUNN-RUDMXATFSA-N 382.334 4.350 0 40 GIAB CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 6949603 SUTUOTYQISDIQB-UYRXBGFRSA-N 378.453 4.386 0 40 GIAB Cc1ccc(-n2c(SCc3ccccc3C)nnc2N2CCOCC2)cc1 7103687 XDMLRQAHWLOFQX-UHFFFAOYSA-N 380.517 4.013 0 40 GIAB O=C(COc1ccc2c(c1)CCC2)Nc1ccnn1Cc1ccccc1Cl 8037959 DXHSENHUYFKCAT-UHFFFAOYSA-N 381.863 4.091 0 40 GIAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2ccccc2)C1 8216670 QEHCBUWPTFPSAO-LLVKDONJSA-N 393.668 4.094 0 40 GIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2=NCCS2)cc1C 8744974 QTHHVSVFKHFKBV-UHFFFAOYSA-N 390.512 4.048 0 40 GIAB O=C(NCc1ccc(F)cc1)C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 9050497 ZAEGFVWEQLILBI-UHFFFAOYSA-N 387.414 4.229 0 40 GIAB COc1ccc2c(C)c(CC(=O)Nc3nc4ccccc4s3)c(=O)oc2c1C 9302764 KCIRNYUITSLUBW-UHFFFAOYSA-N 394.452 4.209 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)c1 9420340 QIFPZXLYVODURB-UHFFFAOYSA-N 385.427 4.066 0 40 GIAB Cc1cccnc1NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 9422305 KZXVGLXVXZJKJV-UHFFFAOYSA-N 386.407 4.181 0 40 GIAB biogenic O=c1[nH]c2ccccc2n1C1CCN(Cc2csc(-c3cccs3)n2)CC1 9481335 POPCVTPMLOEOQP-UHFFFAOYSA-N 396.541 4.352 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CNc1ccccc1-c1ccccc1 10185957 BMFJPJBBCZAGJE-UHFFFAOYSA-N 389.455 4.371 0 40 GIAB O=C(Cn1cc(-c2nnc(-c3ccco3)o2)c2ccccc21)NC1CCCCC1 11695966 BUCGSNWONFSZPW-UHFFFAOYSA-N 390.443 4.400 0 40 GIAB O=C(c1csc2nc(-c3ccc(F)cc3)cn12)N1CCc2ccccc2C1 11902542 GJFQLMUSKKXVPJ-UHFFFAOYSA-N 377.444 4.400 0 40 GIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCc4sccc4C3)ccc21 12216787 SUVOQUVMRZLKCD-FQEVSTJZSA-N 389.476 4.401 0 40 GIAB COc1ccccc1-c1nnc2ccc(Oc3ccc(Br)cc3)nn12 12323248 RBEPLWVBHFSSOU-UHFFFAOYSA-N 397.232 4.355 0 40 GIAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)C(C)C)cc1 12391573 WXKHRBOQPSKZAU-UHFFFAOYSA-N 376.522 4.422 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCc1ccccc1 12436821 UQUKYIBZMLKKJX-ULBZPVTCSA-N 379.459 4.121 0 40 GIAB CC(=O)c1ccc(N2CCN([C@@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1 12542612 XLLFGZVYRLPQKX-KRWDZBQOSA-N 390.487 4.131 0 40 GIAB COc1ccccc1CCC(=O)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1 12603365 OTAPMKRQQROZHP-XMMPIXPASA-N 385.467 4.410 0 40 GIAB CN(CCOc1ccc(Cl)cc1)Cc1cc(=O)oc2cc(O)c(Cl)cc12 13056691 KALHENQVWYHZML-UHFFFAOYSA-N 394.254 4.316 0 40 GIAB O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccccc1-c1ccccc1 13808227 OWLZKYPHBODBFL-UHFFFAOYSA-N 399.425 4.355 0 40 GIAB CCOc1ccc([C@H](NS(=O)(=O)c2ccc(F)cc2)C(C)C)cc1OCC 14679412 XHFFCWANOPUBMC-HXUWFJFHSA-N 395.496 4.299 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2cccc(Cl)c2)CC1 15949890 VGXPONGWXXLTAA-UHFFFAOYSA-N 379.287 4.029 0 40 GIAB CCc1cc(C(=O)N2CCC[C@@H](c3cc(C(F)F)c4c(C)noc4n3)C2)no1 19522619 CZHGWRRWPAALIH-LLVKDONJSA-N 390.390 4.039 0 40 GIAB CN(C)CC[C@@H](NC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1)c1ccccc1 19662338 WMWJGZXHWGCJGT-OAHLLOKOSA-N 390.409 4.005 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)CC2CCN(Cc3ccccn3)CC2)cc1 19748241 DAQUHURBUFKBJY-QHCPKHFHSA-N 393.531 4.056 0 40 GIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NCCCc1nc2ccccc2[nH]1 22490582 DMJRJRFNTMHVIR-UHFFFAOYSA-N 394.475 4.117 0 40 GIAB Cc1nnc(SCC(=O)c2ccccc2)c2c1cnn2-c1ccc(F)cc1 23137680 FONDMEVETCQILY-UHFFFAOYSA-N 378.432 4.238 0 40 GIAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(Cc2ccsc2)CC1 23867075 OKAOTMNJZPFBGE-UHFFFAOYSA-N 377.513 4.132 0 40 GIAB O=C(NCCc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncccn2)c1 24643897 AFEBJZYJIXRDTD-UHFFFAOYSA-N 386.377 4.212 0 40 GIAB CCCc1noc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)n1 25055437 QYDPGGALOJRNCS-UHFFFAOYSA-N 398.513 4.290 0 40 GIAB Cc1cn2c(/C=C/C(=O)NCCCO[C@H](C)c3ccccc3)c(C)nc2s1 25672809 ODZAYZQIOCUYFP-SXSDINLZSA-N 383.517 4.310 0 40 GIAB Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1 26954229 DIJKUIXRAWOVGJ-UHFFFAOYSA-N 391.515 4.073 0 40 GIAB in-vitro CCOC(=O)c1sc(NC(=O)CN[C@H](c2cccs2)C(C)C)cc1C 29112929 DBCYGWUEYUUWTI-INIZCTEOSA-N 380.535 4.220 0 40 GIAB CC1CCN(Cc2ccc(CNC(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 31201315 OITQUIGEZSXEHJ-UHFFFAOYSA-N 394.515 4.010 0 40 GIAB CC(=O)Nc1ccc(CC(=O)N2CC=C(c3c[nH]c4cccc(C)c34)CC2)cc1 32314928 CHPBVUYDUJJTFK-UHFFFAOYSA-N 387.483 4.293 0 40 GIAB O=C1c2ccccc2C(=O)N1CCCCSc1ccc2c(c1)OCCCO2 32738763 KJQZAMCPTRQXMT-UHFFFAOYSA-N 383.469 4.016 0 40 GIAB C[C@H]1CCCC[C@H]1NC(=O)CSCCOc1cccc(Br)c1 33047548 GTHIWOMSUDVLEU-XJKSGUPXSA-N 386.355 4.256 0 40 GIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 33578721 PFSOCEAHSVYFHK-LSDHHAIUSA-N 394.858 4.021 0 40 GIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1F)c1cccc(Br)c1 33916864 FENQPLIRNVHIDZ-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CC(=O)Nc1cccc(NC(=O)Cn2ccc3ccc(Br)cc32)c1 36367048 MUBMRMFDCFDVRO-UHFFFAOYSA-N 386.249 4.001 0 40 GIAB COc1ccccc1CN(CCCn1ccnc1)Cc1cn(C)c2ccccc12 36740348 PFAQNKMJSNDHIF-UHFFFAOYSA-N 388.515 4.476 0 40 GIAB CN1C(=O)C(C)(C)COc2cc(NC(=O)CCSc3ccccc3)ccc21 38677863 UZAODQWDMSCLBS-UHFFFAOYSA-N 384.501 4.189 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@@H](C)N(C)Cc2ccc(OC(F)(F)F)cc2)c1 40063137 DEGQRWULTRPXTH-CYBMUJFWSA-N 394.393 4.247 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)o1 40080769 SAFANHMHZUUXOU-NJKKUKIKSA-N 379.382 4.058 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(Cl)cc4s3)CC2=O)cc1 40159755 MKGZVZUZGOPUCD-LBPRGKRZSA-N 385.876 4.250 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)CCc2nc(C(C)C)no2)cn1 41948706 XUMYGIKNEAMMKJ-UHFFFAOYSA-N 396.447 4.269 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCN(c2ccccc2Cl)CC1 42384261 GECYIPNNWXLXRH-UHFFFAOYSA-N 383.854 4.437 0 40 GIAB COc1ccccc1CCCNC(=O)c1ccc(CN2CCCCCC2)cc1 44906706 FENUQTNEORUMMH-UHFFFAOYSA-N 380.532 4.434 0 40 GIAB COc1ccc2cc(C(=O)Nc3cccc(Oc4ncccn4)c3)c(C)nc2c1 46698359 TZGDRRCDSRGUTJ-UHFFFAOYSA-N 386.411 4.386 0 40 GIAB Cc1nc(C(=O)N2CCCc3c(F)cc(F)cc32)nn1-c1ccc(Cl)cc1 48278157 PNOJNRUEILJEEN-UHFFFAOYSA-N 388.805 4.100 0 40 GIAB CN(Cc1ccccc1)c1nc2ccccc2n1C[C@H](O)COc1ccccc1 48366190 KSWSIIJHZZTBSB-FQEVSTJZSA-N 387.483 4.113 0 40 GIAB Cc1cccc(C)c1NC(=O)CSc1cc(N2C[C@@H](C)C[C@@H](C)C2)ncn1 49006732 OQDFWWVNXKAXTQ-GASCZTMLSA-N 384.549 4.307 0 40 GIAB C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CCC[C@@H]1c1ccsc1 52804076 WKBHDOVBMYDMIV-PGRDOPGGSA-N 397.588 4.054 0 40 GIAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccncc2)cc1OC(F)F 54702517 UZSHQJOZVVWWTJ-LJQANCHMSA-N 397.381 4.463 0 40 GIAB CSc1ccc(-c2noc(CN3CCN(c4ccccc4C)CC3)n2)cc1 57427697 JLUJKGXUCIAYCA-UHFFFAOYSA-N 380.517 4.089 0 40 GIAB Cc1nc([C@@H](Nc2ncnc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1 58332400 LRDJPOOJTSNQNI-KRWDZBQOSA-N 376.489 4.198 0 40 GIAB COc1ccc2cc(/C=C3\SC(=O)N=C3Nc3ccccc3)c(=O)n(C)c2c1 71287939 IROYWYJGZKUPCI-WQRHYEAKSA-N 391.452 4.265 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1ccc2ccc(Cl)cc21)CC3 72324961 AMPRRJQDDWIRTA-UHFFFAOYSA-N 393.874 4.370 0 40 GIAB biogenic CCCC(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)NC)CC1 72345184 UCDKHTRNIWMERD-UHFFFAOYSA-N 378.516 4.051 0 40 GIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4oc(C)nc4C)C3)n2)c1 72362708 QMGZYVZLFUKURT-QGZVFWFLSA-N 392.459 4.202 0 40 GIAB Cc1nc([C@H]2CCCN2C(=O)C(C)C)nc2c1CCCN2CCc1ccccc1 72373797 NDWMCBYGNPQPEH-OAQYLSRUSA-N 392.547 4.100 0 40 GIAB CC(C)c1nccn1-c1cncc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1 72378529 BWGCKHSBPYAQNI-FQEVSTJZSA-N 389.503 4.082 0 40 GIAB O=C(NCCc1ccccc1)N[C@H]1CCC[C@H](OC(=O)Nc2ccc(F)cc2)C1 77200396 IDTUFSLILBNHCT-PMACEKPBSA-N 399.466 4.227 0 40 GIAB CN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)[C@@H](c1ccc(F)cc1)C1CC1 78869003 JJEGPDKTPSVGHL-HXUWFJFHSA-N 389.854 4.403 0 40 GIAB COCCn1ccc2c(C(=O)Nc3cnc4cc(OC)ccc4c3)cccc21 79483268 BRXHDYNJWIWEMJ-UHFFFAOYSA-N 375.428 4.097 0 40 GIAB Cc1nnc([C@H](C)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1 95352105 AIFBWKOFTPKQSS-HNNXBMFYSA-N 398.457 4.124 0 40 GIAB Cc1nc(-c2ccsc2)ccc1C(=O)N1CCO[C@H](Cc2ccccc2)C1 95463832 ZMEMMCHZMBMEJB-LJQANCHMSA-N 378.497 4.202 0 40 GIAB CC(C)=CCSc1ccccc1C(=O)Nc1ccc(CN2CCOCC2)cn1 95976309 AZYMSBBJHBCCJQ-UHFFFAOYSA-N 397.544 4.224 0 40 GIAB CC(C)NC(=O)C[C@@H]1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21 96052629 FQTGRHNTXNNJJP-LJQANCHMSA-N 377.532 4.017 0 40 GIAB O=C(N[C@H](Cc1ccncc1)CC1CCCC1)c1cccc(OCC(F)F)n1 97108905 VFRFKJPAHUFNRX-KRWDZBQOSA-N 389.446 4.042 0 40 GIAB COc1ccc(-c2nnc(NC(=O)c3cc4cccc(OC)c4o3)s2)cc1 136359648 RCDQKANIYGAZRX-UHFFFAOYSA-N 381.413 4.221 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223275255 IUOJIKAUUVNFOW-LJQANCHMSA-N 398.522 4.319 0 40 GIAB Cc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)ccc1N1CCCC1=O 223474143 AZBOAPOWWLQAQH-KRWDZBQOSA-N 392.499 4.407 0 40 GIAB O=C(Cc1cccc(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 223539925 KZENCDFXPOZSHT-UHFFFAOYSA-N 382.813 4.250 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)c1 224322470 FLOQMEAORWCXSU-SFHVURJKSA-N 384.495 4.374 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1cccc(OC)c1 224460701 SQFJAVAUXLPECO-QFIPXVFZSA-N 379.456 4.201 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224819662 NPGNMBLOPQAFJF-GOSISDBHSA-N 396.506 4.234 0 40 GIAB O=C(NCc1ccnc(-c2cccs2)c1)C1(c2ccccc2)CCOCC1 225650693 SATQNXUHXLJDHQ-UHFFFAOYSA-N 378.497 4.175 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1 226355208 KPQVHIBAZKJWIU-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB Cc1nc2cc(NC(=O)c3cnc(O[C@@H]4CCOC4)c(Cl)c3)ccc2s1 245170783 XGFWFQKSCSYZGE-CYBMUJFWSA-N 389.864 4.073 0 40 GIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(CCCC(=O)O)[C@H]3C[C@@H]21 257281944 ORQDYFOIUJEHMV-ZTTFOMCMSA-N 393.911 4.286 0 40 GIAB Cc1nc(-c2c(C)noc2C)cc([C@H]2CCCN2C(=O)CCc2ccccc2)n1 257303353 SGVPSVKAEURJHA-OAQYLSRUSA-N 390.487 4.353 0 40 GIAB COc1ccc(NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)cc1 263585957 OFDGNZYVSUEVPS-YHBROIRLSA-N 381.520 4.122 0 40 GIAB Cc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@@H]2[C@H](O)C(F)(F)F)c(Cl)c1 408562788 CFVGYSKRUDBMNY-MAZHCROVSA-N 388.817 4.332 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1)N1CCCCCC1 408583345 HQRPJKIIBFAMBO-UHFFFAOYSA-N 393.553 4.096 0 40 GIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)s1 409167059 GSVFXQSEQYRKAC-RIYZIHGNSA-N 392.889 4.385 0 40 GIAB Cn1cc(NC(=O)N2C[C@H](c3ccccc3)C3(CCC3)C2)c(C(F)(F)F)n1 561127521 HTJARIVRXQPXKU-CQSZACIVSA-N 378.398 4.241 0 40 GIAB COc1cccc2cc(C(=O)N3CCC[C@H](Oc4ccncc4Cl)C3)oc12 575614092 WPGRDFYPSWVOPK-AWEZNQCLSA-N 386.835 4.173 0 40 GIAB CCc1nc2ccc(C(=O)NCc3nccnc3-c3cccs3)cc2s1 575619369 DXYDDCAOOHBEHG-UHFFFAOYSA-N 380.498 4.307 0 40 GIAB Cc1cccc([C@@H]2CC(=O)c3c(nc4c(cnn4-c4cccc(F)c4)c3N)C2)c1 618256164 FLGHXVNGPNRKKE-HNNXBMFYSA-N 386.430 4.363 0 40 GIAB COc1cc(CNC[C@@H](Cc2cccc(C)c2)C(=O)O)cc(C(F)(F)F)c1 630451560 HQWANZPKVSXGLZ-MRXNPFEDSA-N 381.394 4.056 0 40 GIAB COc1ccc(C(=O)N2CCCCCCN(C(C)=O)c3ccccc3C2)cc1 643587920 QUMFKJLAUPIEGA-UHFFFAOYSA-N 380.488 4.265 0 40 GIAB CCN1N=C(S(=O)(=O)c2ccc(C)cc2)[C@@H](C)n2ncc(-c3ccccc3)c21 1548338281 ZPHWYCTWNRUYFZ-MRXNPFEDSA-N 394.500 4.047 0 40 GIAB O=C(O)[C@@H]1CCCN1c1nc(-c2ccccc2)c2cc(Br)ccc2n1 755385 FANOINWVVOZQLQ-INIZCTEOSA-N 398.260 4.113 0 40 GIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 806840 KSYHVHJAUOIWOA-AWEZNQCLSA-N 395.484 4.075 0 40 GIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)OC1CCCCC1 956557 GOANZLNIQSEUET-UHFFFAOYSA-N 386.448 4.140 0 40 GIAB O=C(NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl)c1ccccc1 1084932 ZMFGKFVLTZFLLS-UHFFFAOYSA-N 395.915 4.452 0 40 GIAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1c(F)cccc1F 1465352 CTGHGYASRHZFJR-UHFFFAOYSA-N 377.441 4.189 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1 1786887 SHDNABZPSSAOFE-UHFFFAOYSA-N 396.516 4.119 0 40 GIAB CCOc1cc(C)c(Cl)cc1S(=O)(=O)Oc1cccc2cccnc12 1926012 LTVQAVOXHPYAKM-UHFFFAOYSA-N 377.849 4.363 0 40 GIAB C/C(=C(\NC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccc(C)cc1 2126967 BMRRZZYHDJDSLK-FCDQGJHFSA-N 384.479 4.472 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(C)c1C 2202876 OCWGGMHFXGAIGX-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(c1nccs1)C3=O 2367895 IWMNGFCICWCQSB-QGZVFWFLSA-N 392.411 4.447 0 40 GIAB Clc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1 2914684 WJCLOIRSJDGSMA-GJZGRUSLSA-N 390.672 4.235 0 40 GIAB Cc1cc2cc(CCNC(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2cc1C 4032765 ACWCNCCCAFJRRT-UHFFFAOYSA-N 388.389 4.136 0 40 GIAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)o1 4553743 HXZZCDJVPDCXOY-QFIPXVFZSA-N 395.842 4.249 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCN(c2nc3ccc(F)cc3s2)CC1 4583449 LXZMVMDYLXQQFJ-UHFFFAOYSA-N 398.488 4.008 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@@H]2c2ccccc2Cl)cc1 4928804 CAOHBWQFZQCIDD-IBGZPJMESA-N 395.846 4.298 0 40 GIAB CC(C)c1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 5081060 KQNKUURMVQTSLJ-NRFANRHFSA-N 383.513 4.087 0 40 GIAB CC(=O)c1cccc(NC(=O)c2cccn(Cc3c(F)cccc3Cl)c2=O)c1 5269507 NQSVNUIQQLCRQY-UHFFFAOYSA-N 398.821 4.144 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1N1CCCC1=O 5329576 KODYJDBRDBHTNV-UHFFFAOYSA-N 380.469 4.076 0 40 GIAB CCOc1ccccc1OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 5453055 PYVQQUJUTHFRMU-QHCPKHFHSA-N 399.487 4.139 0 40 GIAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2C)NC(=O)N1 5943857 SGFLSLAWCOMESZ-QGZVFWFLSA-N 389.377 4.280 0 40 GIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1 6734942 AGESOMGKNIBPRB-OAQYLSRUSA-N 390.439 4.385 0 40 GIAB CCN1C2=C(C(=O)CCC2)C(c2ccc(Br)o2)C2=C1CCCC2=O 6953056 PFYWUISLKXJZPO-UHFFFAOYSA-N 390.277 4.475 0 40 GIAB CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)cc1OC 7113277 PXVRSCQTVJVUDS-KRWDZBQOSA-N 380.366 4.223 0 40 GIAB CC[C@@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C 7238101 BDWAYVKYEKFOSJ-CYBMUJFWSA-N 395.956 4.103 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(C)n3C3CC3)n2)cc1 7617480 PSCNEYOMRQWWCR-UHFFFAOYSA-N 385.518 4.084 0 40 GIAB Cc1csc(N(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2ccccc2)n1 7735325 HBKHBXLHCSIGSL-OAHLLOKOSA-N 395.459 4.308 0 40 GIAB C[C@H](NC(=O)Cc1csc(-c2cccnc2)n1)C12CC3CC(CC(C3)C1)C2 7814237 RLHQMZSAUIYOBD-HIGJEIRPSA-N 381.545 4.469 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)o1)c1ccc2c(c1)CCCC2 7830740 ZZOJHBFCIYBFBY-ZDUSSCGKSA-N 383.473 4.178 0 40 GIAB Cc1cccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1C 8040966 KALYHLRVARUFCU-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCOC(=O)c1ccc(CSc2nnc(Cc3ccccc3)n2CC)cc1 8090554 YIMHZAPQHAZUNJ-UHFFFAOYSA-N 381.501 4.358 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1O[C@@H](C(=O)NC1CC1)c1ccccc1 8292205 NDDOBMZTDHNGCM-JOCHJYFZSA-N 386.451 4.338 0 40 GIAB CCCCCc1nnc(NC(=O)Nc2[nH]c(C)c(C(=O)OCC)c2C)s1 8338031 FHNOUPCQGLAIDD-UHFFFAOYSA-N 379.486 4.036 0 40 GIAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(C2CCCCC2)cc1 8391464 NNVUUEAFZVDFDZ-UHFFFAOYSA-N 393.516 4.441 0 40 GIAB COc1ccccc1-c1noc(COC(=O)c2oc3c(F)cccc3c2C)n1 8545509 DYXQVXREPVLVBA-UHFFFAOYSA-N 382.347 4.296 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(Br)cc2)sc2cc(F)ccc21 8654188 NTJFELBWMIGBLN-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OC)cc3)ccc21 8958827 ACUSXLPJDILESM-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccccc3)ccc1O2 8961341 BYNBUJJQSRFUPZ-UHFFFAOYSA-N 394.452 4.295 0 40 GIAB Cc1cc(C(F)(F)F)c(N)c(SCC(=O)Nc2nc3ccccc3s2)n1 8973394 FDZJTOOAPFFDJX-UHFFFAOYSA-N 398.435 4.332 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCSCc3ccccc3)CC2)c1 9063010 FIUZWMCEHWYCMR-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB CCN(CC)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1 9458045 NXGQXIXYYVNJPZ-UHFFFAOYSA-N 380.444 4.383 0 40 GIAB Clc1ccc(-c2nnc(SC[C@H]3CCOCO3)n2-c2ccccc2)cc1 9513358 INALTLXLVBYVRQ-QGZVFWFLSA-N 387.892 4.443 0 40 GIAB CCc1cccc2c(C(=O)[C@H](Sc3nnnn3CC)c3ccccc3)c[nH]c12 9871068 FKMLSNBHEVHVJM-HXUWFJFHSA-N 391.500 4.453 0 40 GIAB COc1ccccc1NC(=O)COC(=O)c1sc2nc(C)cc(C)c2c1C 10196637 DWQUYYINMLNNMH-UHFFFAOYSA-N 384.457 4.026 0 40 GIAB CS(=O)(=O)Nc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 11362538 MJDBDXSCPURGKF-UHFFFAOYSA-N 382.441 4.103 0 40 GIAB CC(C)c1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1 11694849 FEPAYXGJEZOWOQ-YSGRDPCXSA-N 375.476 4.060 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12358901 DGABKXLVXPYZII-WGWZPJENSA-N 392.580 4.478 0 40 GIAB in-vitro Cc1ccc2c(C)c(CCC(=O)N[C@H](C)c3nc4ccccc4[nH]3)c(=O)oc2c1 12556764 QHYRISXWNVTIIS-OAHLLOKOSA-N 389.455 4.096 0 40 GIAB O=C(Nc1ccc(F)cc1)N[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(F)cc1 12570471 RZLKHKCCSKEDPX-HDICACEKSA-N 388.418 4.219 0 40 GIAB O=C1CC[C@@]2(C(=O)OCc3cc(-c4ccccc4)no3)Sc3ccccc3N12 12797506 UANXLZIOTUKKFV-NRFANRHFSA-N 392.436 4.014 0 40 GIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(C(C)(C)C)cc1 12866529 ZVCLQBJDMKBYKC-QGZVFWFLSA-N 393.531 4.180 0 40 GIAB Cn1cc(C(=O)Nc2cccc(Cl)c2)c(-c2ccc3c(c2)OCCCO3)n1 12989439 IFTUVPZZHAGYGP-UHFFFAOYSA-N 383.835 4.154 0 40 GIAB COc1ccccc1C(=O)NCc1nc2ccccc2n1Cc1ccccc1F 13030805 MLIMBKGSDFAAJW-UHFFFAOYSA-N 389.430 4.162 0 40 GIAB CN(C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)o1 14199119 QCRUPTXZKRHMFU-LBPRGKRZSA-N 379.551 4.129 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14397811 GOKFDFFKOPHVJL-UHFFFAOYSA-N 379.504 4.459 0 40 GIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 15614118 JYQHFCVKIFAIFX-KRWDZBQOSA-N 386.923 4.410 0 40 GIAB Cc1sc(NC(=O)c2cc(=O)[nH]c3ccccc23)nc1-c1ccc(F)c(F)c1 16045376 HSSUXWLKHUXGAG-UHFFFAOYSA-N 397.406 4.491 0 40 GIAB FC(F)(F)[C@H]1CCCN(Cn2nc3c(Cl)cc(Cl)cn3c2=S)C1 16354001 OOMYQVMRJVLALD-QMMMGPOBSA-N 385.242 4.404 0 40 GIAB Cc1ccc(C)c(COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)c1 17026147 FEVFYMOJXBZEEO-UHFFFAOYSA-N 389.499 4.132 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccccc3C)cc2s1 17078316 PSVBNCQESYATRW-UHFFFAOYSA-N 383.473 4.361 0 40 GIAB COC[C@@H](C)N(Cc1cccc(C)c1)C(=O)c1sc(-c2ccccn2)nc1C 19234898 SUHIZJCDGBIUGN-MRXNPFEDSA-N 395.528 4.499 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N[C@H](C)CCCC(C)C)cc1 19276124 KAQWKNWUQMEXST-MRXNPFEDSA-N 375.538 4.304 0 40 GIAB O=C(CCOc1cccc(F)c1)N1CCC[C@H]1c1nnc(-c2ccsc2)o1 19294250 VIQGKWTWUANSSC-INIZCTEOSA-N 387.436 4.070 0 40 GIAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2CCC2)C1 19528845 QRMRTDHXPNEUGB-QHCPKHFHSA-N 396.556 4.113 0 40 GIAB COc1ccc(C)cc1CN1C[C@@H](c2ccccc2)[C@@H]2NC(=O)CCCC[C@H]21 19712638 OKRIGTZMVNYSOY-IMSXRSKXSA-N 378.516 4.030 0 40 GIAB Cn1c(CCc2ccc(NCc3cnn4cccnc34)cc2)nc2ccccc21 19715821 RUCXXJMOPGXWLR-UHFFFAOYSA-N 382.471 4.013 0 40 GIAB Cc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 20733237 AQTAWNQCDZPKGU-FQEVSTJZSA-N 383.879 4.078 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 21964532 ZOCKQPIMHNJNJH-UHFFFAOYSA-N 397.906 4.401 0 40 GIAB COc1ccccc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 22390193 DXSOIWZQHPKDAH-UHFFFAOYSA-N 396.516 4.172 0 40 GIAB O=C(COc1ccccc1)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22907723 SERBJDHHKYIDIF-NRFANRHFSA-N 392.524 4.043 0 40 GIAB O=C(Nc1cc(Cl)ccc1F)C1(S(=O)(=O)c2ccccc2)CCCC1 24957890 NPJQSFOQNVWAST-UHFFFAOYSA-N 381.856 4.204 0 40 GIAB CCn1c(SCc2sc3ccccc3c2Cl)nnc1N1CCOCC1 25054248 OTAMGGOTSALJEH-UHFFFAOYSA-N 394.953 4.295 0 40 GIAB O=C1c2cccc3c(Cl)ccc(c23)N1CN1CCN(c2ccccc2F)CC1 25748700 WBVHPBYNKMWXDV-UHFFFAOYSA-N 395.865 4.372 0 40 GIAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 30011797 ARTWPULQXTWPPL-MRXNPFEDSA-N 392.480 4.079 0 40 GIAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N(C)C)no2)cc1 32623087 ZFKOOFKMBJTQSK-LJQANCHMSA-N 399.878 4.036 0 40 GIAB CC(C)[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCCCO2 32741417 ZUNYVBNKSRHZKP-OAQYLSRUSA-N 393.439 4.081 0 40 GIAB O=C(Cc1csc(N2CCCC2=O)n1)N(Cc1ccccc1)c1ccccc1 32744547 ZDODCQSWFSEHOY-UHFFFAOYSA-N 391.496 4.046 0 40 GIAB O=C(Nc1ccc(F)c(NC(=O)c2ccccc2F)c1)c1ccc2c(c1)OCO2 32796342 PDAFOSQDWNXUJV-UHFFFAOYSA-N 396.349 4.198 0 40 GIAB COc1ccc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)cc1 35361741 HIXCOBNUFVJSMU-UQDCGMOVSA-N 381.472 4.396 0 40 GIAB Cc1ccc2c(c1)c(=O)c(-c1nc(-c3ccc(Br)cc3)no1)cn2C 38487632 IKHSCZJMTXNPIZ-UHFFFAOYSA-N 396.244 4.326 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)N(C)c4ccccc4)cnc23)cc1 38651729 VBKFUWSPBJWYCL-UHFFFAOYSA-N 389.480 4.096 0 40 GIAB COc1ccc(CN(C)C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 39772039 TUZMEPBRQLZBLM-UHFFFAOYSA-N 386.923 4.219 0 40 GIAB O=C(NCc1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc2cnccc12 42018959 YNGSEZOKSOLPNU-UHFFFAOYSA-N 397.434 4.282 0 40 GIAB COc1cc(OC)c(NC(=O)c2cnn(-c3ccccc3C)c2C)cc1Cl 46132519 DVBGDOYBEIBKCG-UHFFFAOYSA-N 385.851 4.412 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)C1(c2ccc(Br)cc2)CC1 46988668 MIIMBQUBQYUXTG-INIZCTEOSA-N 393.369 4.252 0 40 GIAB O=C(NCc1ccoc1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 47825933 ODYACTZLGWLAGK-UHFFFAOYSA-N 393.321 4.465 0 40 GIAB Cc1ccc(C)c(Sc2cc(N3CCC(C(=O)NCC(C)C)CC3)ncn2)c1 49401997 NWEYLIWNKKHTHG-UHFFFAOYSA-N 398.576 4.233 0 40 GIAB CSc1nc(C)c(CCC(=O)N2CCCCC[C@@H]2c2ccncc2)c(C)n1 49765017 LETGYDOXJNKUNT-LJQANCHMSA-N 384.549 4.287 0 40 GIAB Cc1noc([C@H]2CCCN(C(=O)c3ccccc3OCc3ccc(F)cc3)C2)n1 54661087 URJDZHYCVQJOSF-KRWDZBQOSA-N 395.434 4.116 0 40 GIAB Cc1cccc(C2(NC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)CCCC2)c1 65590334 GWJKRHLJARTIFG-SFHVURJKSA-N 392.499 4.085 0 40 GIAB CCN(C(=O)c1nc(N2CCCC2)ncc1Cl)C1C2CC3CC(C2)CC1C3 72235995 KSRXRZFUGKZHKC-UHFFFAOYSA-N 388.943 4.017 0 40 GIAB CCOC(=O)CN(Cc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1 84793483 VTSWACBXYXCGJU-UHFFFAOYSA-N 389.814 4.099 0 40 GIAB Cc1c([C@@H](C)N[C@H](C)c2ccc3c(c2)OCO3)nnn1-c1cccc(Cl)c1 95967238 SBDJVPVKCOJIRJ-CHWSQXEVSA-N 384.867 4.370 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053459 YRMOISOFFPOLNS-IBGZPJMESA-N 396.531 4.439 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4ccco4)CC3)cc21 96099932 FUPSIEYPNOZRCL-UHFFFAOYSA-N 386.455 4.248 0 40 GIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(O[C@H](C)C(=O)c4ccccc4)cc3)C(=O)[C@@H]2C1 102625616 VSPLFECTYDBXDC-WWEWDKITSA-N 391.467 4.262 0 40 GIAB COc1ccc(CNC(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1 211085376 KIADLNZIVVBKHN-UHFFFAOYSA-N 386.498 4.049 0 40 GIAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222740230 RSRTZBDZGRTQRA-FQEVSTJZSA-N 394.559 4.486 0 40 GIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)CCCC2 223157104 MZVRTVCONFVXLS-MRXNPFEDSA-N 380.488 4.111 0 40 GIAB COc1ccc2c(c1)[C@@H](NC(=O)Cc1ccc(Cl)cc1F)CC(C)(C)O2 223225931 PSGNDQRFWFUJOS-KRWDZBQOSA-N 377.843 4.449 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 223339855 OMMNJICYXUKGHB-JOCHJYFZSA-N 376.456 4.076 0 40 GIAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223354817 RBYWFWWCHFVXQJ-XMMPIXPASA-N 386.495 4.135 0 40 GIAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224198224 RIGUMUCYSIKXIM-RTWAWAEBSA-N 392.528 4.015 0 40 GIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3ccccc3Cl)ccc21 225103093 DUPUFRUKLPPKJI-LLVKDONJSA-N 376.865 4.142 0 40 GIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2)cc1 225285190 SAROMLANGSBPPR-RGEXLXHISA-N 378.453 4.166 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OCC)cc2)ccc1Cl 225431718 APFXDZYRWMBTQH-UHFFFAOYSA-N 392.908 4.402 0 40 GIAB O=C1OC[C@@H]2CCN(Cc3cnc4ccccc4c3)Cc3ccc(F)cc3N12 225486177 PNUGTJCUMXNXQX-IBGZPJMESA-N 377.419 4.105 0 40 GIAB biogenic,in-vitro CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(C(=O)O)o3)c2)cc1 226355472 GQGSDMQUXWSZCR-UHFFFAOYSA-N 394.452 4.334 0 40 GIAB Cc1ccc(CN2C[C@@H]3[C@@H](C2)c2cc(-c4ccoc4)ccc2S3(=O)=O)s1 306125550 CTTNPNRUQVOXTO-AZUAARDMSA-N 385.510 4.072 0 40 GIAB CCN(CC)C[C@H]1CC2(CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)O1 306137333 QTGVZUSPCCSMCB-QGZVFWFLSA-N 390.911 4.192 0 40 GIAB Cc1cc(S(=O)(=O)NC2CCCC2)ccc1NC(=O)c1ccc(Cl)cc1 408606403 LWWKSSOQJVLBAD-UHFFFAOYSA-N 392.908 4.122 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 408628558 UTPCJIXTJGIRSP-UHFFFAOYSA-N 383.517 4.202 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1 409151592 HXQNTJIUDYUBKB-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409230877 GWPUPKLUGJJPBJ-LDADJPATSA-N 398.434 4.106 0 40 GIAB Cn1nc2c(c1NC(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)CSC2 524734776 MDRCEEZCENVNQQ-KRWDZBQOSA-N 386.908 4.240 0 40 GIAB NC(=O)N1CCc2cc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)ccc21 533120583 KOZHFLTWQFSFBT-UHFFFAOYSA-N 388.471 4.130 0 40 GIAB Cc1ccc(NC(=O)N[C@@H]2CC[C@H](c3cccc(F)c3)C2)cc1C(=O)N(C)C 583061647 AFNPLZUJSYIBPS-FUHWJXTLSA-N 383.467 4.294 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@H](c3ccco3)c3cccs3)c(=O)oc12 585146766 NFHWMSBSWKXDMS-HNNXBMFYSA-N 395.436 4.018 0 40 GIAB O[C@@H]1CC[C@H]2CCN(Cc3nc4cc(Cl)ccc4n3Cc3ccccc3)[C@H]21 626136794 JFOCHQJJPTXAAN-SAWYMBPVSA-N 381.907 4.083 0 40 GIAB Cn1ncc(C2CCC2)c1C(=O)Nc1ccc(-c2nc3ccccc3n2C)cc1 668052756 AJVMMNISJGUXKF-UHFFFAOYSA-N 385.471 4.494 0 40 GIAB O=C1[C@H](N2CCc3c(F)ccc(F)c3C2)CCN1c1ccc(Cl)cc1Cl 1652649444 IXJOTDFNJYILLO-GOSISDBHSA-N 397.252 4.435 0 40 GIAB O=C(NCc1ccccc1Cl)[C@@H]1CN(CC2CC2)[C@H]2c3ccccc3OC[C@@H]12 1772596021 ZESNBQCXICOXGA-DXIQSLLYSA-N 396.918 4.048 0 40 GIAB COc1ccc(NC(=O)NC[C@@H](O)c2ccc(-c3cccs3)cc2)c(OC)c1 1775978149 NNWVKZGAIOXYNF-GOSISDBHSA-N 398.484 4.287 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 866019 WHCQOICYHPFYHM-HZPDHXFCSA-N 396.388 4.309 0 40 GIAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)cc1 876773 BKORADXRHBPOIM-QOCHGBHMSA-N 393.424 4.088 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1ccc(Br)c2cccnc12 879578 OKHFAUWUNOZSEO-UHFFFAOYSA-N 387.233 4.267 0 40 GIAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)c1 894656 WGEVFVUXSYOFII-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1 925230 HBHARJCMFORPEQ-UHFFFAOYSA-N 375.494 4.267 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)cc1 970948 ZAWMIEGYQFBBLO-UHFFFAOYSA-N 387.848 4.323 0 40 GIAB O=C(O)c1cccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)c1 1018910 LYXBWZYFSOUZHF-SFHVURJKSA-N 392.436 4.172 0 40 GIAB Cc1nc(C(=O)Nc2ccc(F)cc2F)nn1-c1cc(Cl)cc(Cl)c1 1385721 XYYRHDLGICMXKM-UHFFFAOYSA-N 383.185 4.413 0 40 GIAB O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)cc2Cl)n1O 1401809 GCCIAMDBHDKTAO-UHFFFAOYSA-N 386.032 4.370 0 40 GIAB Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n1C 2629162 XDWCNZSFLUCBLB-INIZCTEOSA-N 384.549 4.278 0 40 GIAB CCOc1ccc(Nc2nc3cc(S(=O)(=O)N(CC)CC)ccc3o2)cc1 2648858 VOATZYYJJQLIOR-UHFFFAOYSA-N 389.477 4.001 0 40 GIAB COc1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1 2738623 CIAIXZFKCCIGSU-XLNAKTSKSA-N 378.457 4.113 0 40 GIAB COc1ccc(OCc2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)cc1 2789800 SISRVIAKUPQEDC-GFCCVEGCSA-N 380.473 4.051 0 40 GIAB COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2N)cc1 3406110 AJYPIJOSRAJVNK-UHFFFAOYSA-N 381.288 4.267 0 40 GIAB Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccccc3F)n2c2ccccc12 3495972 OBVXJZRLWKQBLK-CYBMUJFWSA-N 380.448 4.449 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12 4585360 CPACWCQBJHMNMB-UHFFFAOYSA-N 377.922 4.282 0 40 GIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1 4778554 DFZNOIFYKUIKCV-JOCHJYFZSA-N 394.515 4.332 0 40 GIAB aggregator O=C(Nc1ccc(Cl)cc1Cl)c1cccn(OCc2ccccc2)c1=O 5054844 KJTSNERRSYVCLU-UHFFFAOYSA-N 389.238 4.036 0 40 GIAB O=C(CSc1c(Cl)cccc1Cl)NC[C@@H]1COc2ccccc2O1 5169949 YTKPTXRKDGSXJW-LLVKDONJSA-N 384.284 4.042 0 40 GIAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2F)no1 5205555 XMXSXQQEGMSVNH-GOSISDBHSA-N 394.333 4.117 0 40 GIAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1ccccc1Br 5310521 ZRHLTQBZKVIHKT-UHFFFAOYSA-N 397.685 4.105 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(CCC(=O)O)Cc1ccccc1 6184374 WZPZOAZZWQJJTC-UHFFFAOYSA-N 398.846 4.421 0 40 GIAB COc1ccc(-c2nc(CC(=O)NCCC3=CCCCC3)cs2)cc1OC 6608443 FZVHJRUUBHJKFH-UHFFFAOYSA-N 386.517 4.377 0 40 GIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccccc1Br 7726110 UXZJODORJBIRNB-UHFFFAOYSA-N 389.249 4.276 0 40 GIAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc2c1OCCO2 7748084 CSKQKYTZKRHNSV-MDWZMJQESA-N 383.425 4.091 0 40 GIAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc(C)c1Br 7881846 CNUZYWJQOPVOKE-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 8075223 NNXCRDXPHMZQOM-UHFFFAOYSA-N 376.437 4.021 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(NC(=O)c2cccs2)c1 8328717 IDZGXMNWLGCDBP-UHFFFAOYSA-N 394.452 4.414 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 8726805 CZTULCGRTRFBJG-UHFFFAOYSA-N 394.471 4.122 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810451 WRXFBHJLWXHKBQ-UHFFFAOYSA-N 398.887 4.200 0 40 GIAB Cc1ccn2c(=O)c(NC(=O)CC(c3ccccc3)c3ccccc3)c(C)nc2c1 9617262 VTTMNQCNRMKUKQ-UHFFFAOYSA-N 397.478 4.472 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C)c1C 9646314 KFHKGSJIPOBWMP-UHFFFAOYSA-N 375.471 4.106 0 40 GIAB COc1ccc(OCC(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1 9865403 MWWJOPYAGKTJEF-UHFFFAOYSA-N 397.431 4.228 0 40 GIAB Cc1c(NC(=O)CCc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C 10434076 UKEZFKDTYIRKSJ-UHFFFAOYSA-N 391.515 4.353 0 40 GIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)N2CCC(CCc3ccccc3)CC2)cc1 11155053 DYAHMRKSJKFYEJ-SFHVURJKSA-N 393.531 4.317 0 40 GIAB COc1ccc(CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1OC 11990534 DEZNYNXOYRDZSM-UHFFFAOYSA-N 375.494 4.174 0 40 GIAB COc1ccccc1C(=O)N[C@@H](Cc1nc2ccccc2n1C)c1ccccc1 12627357 OMHHTWGKSUJLKI-FQEVSTJZSA-N 385.467 4.296 0 40 GIAB Cc1cc(C)c(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(Cl)c1 12775878 CZTAWQMQPJMJRQ-UHFFFAOYSA-N 383.879 4.312 0 40 GIAB CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Cl)cc1 12809562 SJQHQRMIPGHAGO-UHFFFAOYSA-N 394.743 4.375 0 40 GIAB COc1cccc(COC(=O)c2ccc(OCc3csc(C)n3)c(OC)c2)c1 12946988 ZPHVSDHQSBDDAQ-UHFFFAOYSA-N 399.468 4.405 0 40 GIAB COC(=O)c1c(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)sc(C)c1C 12978855 LZNXXOSAEDZLLY-KRWDZBQOSA-N 398.484 4.054 0 40 GIAB CSc1ccc(N2C[C@H](C(=O)N[C@H](c3ccccc3)C3CC3)CC2=O)cc1 13004495 UVFYBNXJQOYQSM-DYESRHJHSA-N 380.513 4.029 0 40 GIAB O=C1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2N1 15912275 UPMHCCRUPXSKRE-UHFFFAOYSA-N 388.267 4.323 0 40 GIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(N4CCCCC4)cc1)(C3)C2 18055892 WTJXNBNEKXBSKH-LHHMWQFHSA-N 395.547 4.091 0 40 GIAB CCCc1sc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1CC 18217110 FSBHXYOOHHZUIN-UHFFFAOYSA-N 386.561 4.025 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCN2C(=O)Cc2cccc(Cl)c2)on1 19122393 FWCPEGFJVDGAHI-GOSISDBHSA-N 396.878 4.308 0 40 GIAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)[C@@H](C)Cc3cccs3)CC1)O2 19218099 DLRQUTVKQPKDHH-INIZCTEOSA-N 383.513 4.262 0 40 GIAB COc1ccc(CN(C(=O)c2ccc(F)cc2Br)C2CC2)cc1 19295880 DAPFSDJRBNPJKA-UHFFFAOYSA-N 378.241 4.402 0 40 GIAB CCC(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(=O)N(C)C)C1 19498672 HLGPAJNSIXUBAH-JOCHJYFZSA-N 384.545 4.065 0 40 GIAB Cc1nc2ccc(NC(=O)CCc3nc4cc(Cl)ccc4n3C)cc2nc1C 19663191 NVEVLONKUPNTEZ-UHFFFAOYSA-N 393.878 4.358 0 40 GIAB COCCC(=O)N1CCC(c2cc(Cc3ccc(Cl)cc3)cc(C)n2)CC1 19691699 WPLSHWTXLFVMEX-UHFFFAOYSA-N 386.923 4.377 0 40 GIAB N=c1n(Cc2ccccc2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)cc1 19854812 DJSXOZMBBQCYGU-OAQYLSRUSA-N 377.875 4.358 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cccs1 20152366 VWZFYNBAPBGNPE-UHFFFAOYSA-N 392.889 4.281 0 40 GIAB CCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)o2)cc1 20197160 LXJQHIVRUNXJRD-UHFFFAOYSA-N 395.484 4.156 0 40 GIAB CN1CCc2c(sc3nc(SCc4ccccc4Cl)nc(N)c23)C1 20290850 JCHXSFXSQUWQCJ-UHFFFAOYSA-N 376.938 4.207 0 40 GIAB COc1ccc([C@@H]2SCC(O)=Nc3n[nH]cc32)cc1OCc1ccccc1 20720607 NHQGQXOVOWORFC-IBGZPJMESA-N 381.457 4.422 0 40 GIAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc(CN2CCCCC2)cs1 22288876 XZGZDPMOWUUHFZ-UHFFFAOYSA-N 382.489 4.345 0 40 GIAB Cc1cccc(N2N=C(C(=O)Nc3nc4c(C)cccc4s3)CCC2=O)c1 22371902 DVRXTROXEMUYSL-UHFFFAOYSA-N 378.457 4.035 0 40 GIAB CC(C)NC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1 24548889 USVUMLLIQRNBCW-UHFFFAOYSA-N 396.491 4.453 0 40 GIAB Cc1cc(CN(C)C(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)no1 25138011 AASCGRLPXXGXSR-UHFFFAOYSA-N 395.488 4.309 0 40 GIAB Cc1ccc(OC[C@H](O)CN(CCc2ccccc2)Cc2ccccc2)cc1 27666041 ANPLYRGZQFFSJB-XMMPIXPASA-N 375.512 4.480 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 30755557 GJSDGNAEESRLGX-UHFFFAOYSA-N 380.897 4.396 0 40 GIAB Cc1ccc(C)c(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 30955111 BJDCUTCUJAKWNZ-UHFFFAOYSA-N 390.487 4.204 0 40 GIAB O=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1cc(Cl)sc1Cl 32550416 YDJZMERFWZRNQZ-UHFFFAOYSA-N 375.258 4.008 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)c1 32752884 LOAHFZAOASLALA-UHFFFAOYSA-N 394.431 4.184 0 40 GIAB Fc1ccc(-n2ncc3c(NCc4ccco4)nc(N4CCCCC4)nc32)cc1 40267234 UNFIXDBAXNQCMQ-UHFFFAOYSA-N 392.438 4.150 0 40 GIAB COc1ccccc1CN(CCCn1ccnc1)Cc1ccc2c(c1)C[C@@H](C)O2 43277821 UQXVTKPQHHVNRA-LJQANCHMSA-N 391.515 4.308 0 40 GIAB CC(C)COc1ccc(-c2noc(CN3C(=O)[C@@H](C)Oc4ccccc43)n2)cc1 49002850 GPWXHKQPGTYFPY-OAHLLOKOSA-N 393.443 4.086 0 40 GIAB Cc1cc(N2CCSCC2)ccc1N[C@@H](C)C(=O)Nc1nc(C)c(C)s1 51186299 CELGLOSEOKNVMC-AWEZNQCLSA-N 390.578 4.061 0 40 GIAB Cc1nc(C2(NC(=O)CSCc3ccc(Cl)s3)CCCCC2)no1 55334173 FRYXCRGUZSTDIU-UHFFFAOYSA-N 385.942 4.302 0 40 GIAB Cc1cc(C)c(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c(C)c1 57526811 APBPNFAFIZWLRO-UHFFFAOYSA-N 395.890 4.436 0 40 GIAB COc1cccc(CCN2CCOc3nc4c(C)c(C)ccc4cc3C2)c1OC 57718922 PONFEFHGLARYLL-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB O=C1c2ccccc2N[C@H](c2cccc(OC(F)F)c2)N1Cc1cccnc1 57771277 ZSTDWLSFOTYIAK-IBGZPJMESA-N 381.382 4.450 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(OCCCC(=O)O)c(C)c2)c(Cl)c1 58281897 DTEMAORAKNIARM-UHFFFAOYSA-N 397.880 4.001 0 40 GIAB O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)[C@@H]1CCCO1 61997259 KXMYQCJZZSASRR-NSHDSACASA-N 390.317 4.255 0 40 GIAB CNc1snc(C)c1C(=O)Nc1nc2c(s1)C[C@H](c1ccccc1)CC2 71837383 LYUUOKAZBLTAQQ-CYBMUJFWSA-N 384.530 4.475 0 40 GIAB CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc(Cl)c1 72304585 JWMPIQYSQUGOSO-JXMROGBWSA-N 399.922 4.142 0 40 GIAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)Cc3cccnc3)C2)n1 72349378 LQAHXJHMNKNSQV-IBGZPJMESA-N 387.483 4.101 0 40 GIAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)Cc3ccccn3)C2)n1 72349467 GKYJLBJRDDNQLU-SFHVURJKSA-N 387.483 4.101 0 40 GIAB Cc1cc(C(F)(F)F)nc(CCNC(=O)C2(c3cccs3)CCCC2)n1 77101097 HJEWFNVHBICAOM-UHFFFAOYSA-N 383.439 4.036 0 40 GIAB c1cc2c(cc1-c1nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s1)OCCO2 80346299 FSAWWBVBALPWOS-UHFFFAOYSA-N 394.500 4.092 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO[C@@H]2CCC[C@H](C)C2)c1 84026673 UUKNBUJAFKUQJD-SCLBCKFNSA-N 378.494 4.188 0 40 GIAB CN(C1CCN(Cc2ccccc2)CC1)[C@@H]1CCN(c2ccccc2Cl)C1=O 95457110 KBYKVZKBTULHBK-JOCHJYFZSA-N 397.950 4.042 0 40 GIAB COc1cccc(-c2ccc3c([C@H]4CCCN4Cc4cc(C)on4)nnn3c2)c1 96267926 HVUMUMCWLUKVRV-HXUWFJFHSA-N 389.459 4.038 0 40 GIAB Cc1cc(C)c(NC(=O)CNC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)c(C)c1 102872541 XCENQYYAYNJLIE-UOBYYGQQSA-N 388.939 4.244 0 40 GIAB C[C@@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103119763 KGHPJNWAPITHMI-GZOSKZMVSA-N 377.575 4.485 0 40 GIAB CC(C)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)cc1 222508022 VJHFKWOODKLGJQ-UHFFFAOYSA-N 380.897 4.112 0 40 GIAB COc1cccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1OC(C)C 222575777 PPWNVTGPKAKARE-ZOCIIQOWSA-N 383.517 4.467 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222789813 PTDFAQXPZYETHY-JOCHJYFZSA-N 398.522 4.338 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1 222907340 DCXIJEQFFJNKOK-HNNXBMFYSA-N 390.886 4.313 0 40 GIAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(F)c2)c1 224118805 UKWZEKMHJDQEEY-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccccc3C)CC2)cc1C 224527563 BGTNUCBQATZHOA-UHFFFAOYSA-N 380.532 4.019 0 40 GIAB O=C(CSCc1ccccc1F)NCc1ccc(CN2CCCCC2)cc1 224534587 XYMRJKKLUCAWQD-UHFFFAOYSA-N 386.536 4.361 0 40 GIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccc(CN2CCCC2)c1 224627134 CTYSWJDWQFSRLV-OAQYLSRUSA-N 386.923 4.410 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(Cc2ccccc2)CC1 224972972 CRSSAYGJZXUQIH-UHFFFAOYSA-N 378.501 4.056 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225053001 XTLRKINKXHYZIN-VQTJNVASSA-N 396.531 4.014 0 40 GIAB CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC)c(F)c1 225114790 MIWKAWPTIWZZNI-UHFFFAOYSA-N 378.252 4.356 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225121890 KNHKIDVBNMSRMH-QGZVFWFLSA-N 384.501 4.496 0 40 GIAB Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)cc2ccccc21 257198540 BZWKNVPOTFOSOP-IKJKNFHUSA-N 389.543 4.214 0 40 GIAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cccc(O)c4OC(C)(C)[C@@H]3C[C@H]21 257250891 JOLPDACHRNZXIW-SRABZTEZSA-N 375.465 4.019 0 40 GIAB Cc1nc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)no1 257302660 SDTMELTWXVEEDZ-FQEVSTJZSA-N 377.444 4.470 0 40 GIAB O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1N(Cc1ccc(F)cc1)C1CCCC1 257311782 UKZLAASMCJCZPE-WXFUMESZSA-N 382.523 4.252 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(C)c1 408621560 LNVPTPIWMMOWET-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1 408706780 DOCNDCOHXYJUHN-JOCHJYFZSA-N 398.506 4.378 0 40 GIAB COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 408748608 BCDBBQPICSMJQP-UHFFFAOYSA-N 392.889 4.467 0 40 GIAB Cc1nc(N2CCC(c3noc4cc(F)ccc34)CC2)cc(C(F)(F)F)n1 570135473 QODXLQVLJLXYBL-UHFFFAOYSA-N 380.345 4.468 0 40 GIAB Cc1nn(CC(=O)N[C@H]2CCCOc3cc(F)ccc32)cc1-c1ccccc1 571841911 FXBZBQAJLZCWSU-FQEVSTJZSA-N 379.435 4.028 0 40 GIAB COc1ccc(F)c(CN2C[C@H]3c4ccccc4[C@@H](NC(=O)C(C)(C)C)[C@H]3C2)c1 585109318 IOQKZNZUQDBYMC-JAXLGGSGSA-N 396.506 4.267 0 40 GIAB COc1cc(C)ccc1Oc1ccc(NC(=O)N(C)C[C@H]2C[C@@H](O)C2)cc1F 585123567 CFFPVKQDQKDYDX-FZNQNYSPSA-N 388.439 4.170 0 40 GIAB CC(C)c1ccc(-c2nc(CC(=O)N3CCCc4c(cnn4C)C3)cs2)cc1 665949475 LMPVINGGNZBOIL-UHFFFAOYSA-N 394.544 4.185 0 40 GIAB CC[C@H](NC(=O)N1CCCn2c(cc3ccccc32)C1)c1c(C)nn(C)c1C 672905197 VFKVKIIZXAVLKP-IBGZPJMESA-N 379.508 4.058 0 40 GIAB CCc1noc(C)c1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1 1615157581 LGUPQOZSNZRGNF-BEFAXECRSA-N 385.483 4.204 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)cc1 671168 QDQKQNDHZSVTFG-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2cc(OC)c(OC)cc2cc1C 928279 WTSMUDOHRLZOMP-MRXNPFEDSA-N 388.533 4.444 0 40 GIAB O=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccc2c(c1)OCO2 2103938 CCXIXHCTLXFRSZ-UHFFFAOYSA-N 386.359 4.408 0 40 GIAB biogenic CCCCCCn1c(N)c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc21 2410979 XKNWVKAUXDUVHM-HNNXBMFYSA-N 396.491 4.083 0 40 GIAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccccc1Cl 2635238 DEYKISJFKVOJJT-UHFFFAOYSA-N 388.876 4.454 0 40 GIAB Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 2711654 QCIJDFHBYZTBRT-UHFFFAOYSA-N 396.537 4.442 0 40 GIAB Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)no1 2725464 ODORLCHMRPFRPY-UHFFFAOYSA-N 398.124 4.099 0 40 GIAB c1ccc(-c2nnc(Sc3nnnn3-c3ccccc3)c3ccccc23)cc1 3200284 SIFUEUBAZXULEW-UHFFFAOYSA-N 382.452 4.424 0 40 GIAB COc1cccc2cc(C(=O)OCc3csc(-c4ccccc4)n3)c(=O)oc12 3222044 BGQRMXQDGIQTDI-UHFFFAOYSA-N 393.420 4.282 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1C 3366128 INMQOTHHYCYHOZ-UHFFFAOYSA-N 387.486 4.285 0 40 GIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C(C)C)sc1C 4736109 MGZICWIAFYUOFC-GFCCVEGCSA-N 391.522 4.312 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(C)=O)cc1 4816692 YKXPRXYPVDEJIE-RBUKOAKNSA-N 382.851 4.027 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)CC(C)C)c3ncnn32)cc1 4816741 LCVFAQIDMALGTQ-RTWAWAEBSA-N 390.487 4.400 0 40 GIAB COc1ccc(-c2nnc(Nc3nc4cc(OC)c(OC)cc4s3)o2)cc1 5122889 OIVIHJTVISDJAP-UHFFFAOYSA-N 384.417 4.116 0 40 GIAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)C(C)C)c(Br)c12 5165300 GTWDKHPDXAIZQU-UHFFFAOYSA-N 397.221 4.054 0 40 GIAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccccc2C)c1=O 5269226 AGABCJMAOGRBIS-UHFFFAOYSA-N 382.847 4.119 0 40 GIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5332805 OSJNPCJLDZUNFM-CXAGYDPISA-N 388.512 4.206 0 40 GIAB COc1ccccc1OCc1nc2c3c4c(sc3ncn2n1)C[C@@H](C)CC4 5350220 BAIGFEOINFIXLR-LBPRGKRZSA-N 380.473 4.051 0 40 GIAB CC(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)cc1 5367252 RHFUVKYURMATPS-UHFFFAOYSA-N 394.471 4.168 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Sc1nnnn1-c1ccccc1 5724388 WLKOEPXMAWZAQN-UHFFFAOYSA-N 397.847 4.212 0 40 GIAB O=C(/C=C\c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 6281910 VXDVBYRCTSCSGE-SSVKHQHASA-N 383.447 4.094 0 40 GIAB CCOC(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1 6327943 VVUAVOVQBROYMA-UHFFFAOYSA-N 390.848 4.144 0 40 GIAB Cc1cccc(N2C(=O)/C(=C\c3ccc(Br)s3)NC2=S)c1 6401371 DROHWCJJBXGCLI-XYOKQWHBSA-N 379.304 4.081 0 40 GIAB COc1ccc2oc(C(=O)N(C)CC(=O)Nc3cc(C)ccc3C)c(C)c2c1 6610483 XTWUCHMUSYTACT-UHFFFAOYSA-N 380.444 4.077 0 40 GIAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 6668306 PTZGWQRPRYQGKN-SJORKVTESA-N 383.400 4.037 0 40 GIAB CCc1ccc(-c2noc(CSc3nc(-c4ccc(OC)cc4)n[nH]3)n2)cc1 7188776 UWIWJHOJNQWKSU-UHFFFAOYSA-N 393.472 4.385 0 40 GIAB CCc1cccc(C)c1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 7653343 MPTDBSFAWIHJSJ-OUKQBFOZSA-N 376.500 4.448 0 40 GIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3ccccc3)n2)cc1 7735384 VIEIUDLECBJHAY-UHFFFAOYSA-N 397.525 4.177 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 7978309 MZAGDOJUMVUEAB-IBGZPJMESA-N 376.456 4.267 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 8434102 CYQSUAAOZKUPHT-IAGOWNOFSA-N 394.858 4.356 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1 8491645 QOEMCDHDJVCZOW-LJQANCHMSA-N 387.277 4.033 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@H](c2ccc(C)cc2)c2cccs2)cc1 8756813 DRIVLCYANCGKAL-JOCHJYFZSA-N 394.496 4.300 0 40 GIAB COc1cccc(CNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)c1 8770785 ROPCIVTZHPNVGS-UHFFFAOYSA-N 396.472 4.034 0 40 GIAB COc1ccc(-c2nc3cc(NC(=O)c4cccnc4)ccc3o2)cc1OC 8903897 DXYZCLCJULUWSX-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4c(ccc5ccccc45)N(C)C3)C2=O)cc1 9087845 YYVWHDIPDIVTJK-XMMPIXPASA-N 399.450 4.250 0 40 GIAB CC(=O)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C)cc21 9872522 FCONTNIGFAPJKK-IBGZPJMESA-N 378.255 4.015 0 40 GIAB Cc1ccc(-c2nnc(SCCC(N)=O)n2-c2ccccc2C(C)C)cc1 10136290 AJTYMYHFUKFHML-UHFFFAOYSA-N 380.517 4.334 0 40 GIAB Cc1ccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)cc1-n1cccc1 10192890 MGOHPKWQZRGBPH-UHFFFAOYSA-N 397.482 4.216 0 40 GIAB Cc1ccc(S[C@H](C)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10446117 NHAHEGAFQVXROW-QGZVFWFLSA-N 382.529 4.353 0 40 GIAB COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccn(C)n3)nc12 11695561 GSILGJIWDFCZJS-UHFFFAOYSA-N 392.484 4.194 0 40 GIAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NC(C)C)CCOCC1 12220221 KVSWOBRWACZJDN-UHFFFAOYSA-N 385.479 4.365 0 40 GIAB CN(C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccccc1 12249576 RXGOLSDBTGRXGY-UHFFFAOYSA-N 389.864 4.057 0 40 GIAB Cc1oc(-c2ccccc2Cl)cc1C(=O)Nc1cccc(-n2cnnn2)c1 12274231 KVQKPOWSXPYHSP-UHFFFAOYSA-N 379.807 4.136 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)NCCn3c(C)nc4ccccc43)cc12 12543839 FRZBBOIQYFMZDP-UHFFFAOYSA-N 395.532 4.150 0 40 GIAB C[C@@H](NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1F 12802202 RCGSDWSZCBTIEO-OAHLLOKOSA-N 387.414 4.016 0 40 GIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccccc1C 12858190 QOEWZIRAVRQCMX-UHFFFAOYSA-N 388.895 4.213 0 40 GIAB O=C(/C=C/c1ccccc1)NCCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 12910831 VNFSHDVFMQQGFM-JOPBRCQMSA-N 398.506 4.306 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)c3cc(C4CC4)nc4onc(C)c34)o2)cs1 12972384 HWMOQBDHJDBLAQ-UHFFFAOYSA-N 394.456 4.364 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2ccccc2Cl)c1C 13058051 ZUXDYUJISLWRJO-AWEZNQCLSA-N 376.884 4.165 0 40 GIAB Cc1ccc(-c2cn(CC(=O)Nc3cccc(Cl)c3C)c3[n+]2CCC3)cc1 13769083 HWSLGWMTWHZPOU-UHFFFAOYSA-O 380.899 4.298 0 40 GIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1 14067622 NHZQIEQLMDYPLK-UHFFFAOYSA-N 395.513 4.306 0 40 GIAB CC(C)C(=O)N1CC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1 19085150 WAEDMGCVKOZERB-QEJZJMRPSA-N 386.462 4.189 0 40 GIAB O=C(C1CC1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373059 AWGHXHXCDXIAHJ-LJQANCHMSA-N 399.498 4.398 0 40 GIAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)C[C@@H]3C=CCC3)cc2N1 19574691 AUDNGWRQGZVVMW-LUYZLQTOSA-N 382.430 4.210 0 40 GIAB O=C(NCCC1CCCC1)[C@]1(Cc2cc(Cc3ccccc3)no2)CCCO1 19740076 DOTAGHLQNKNSBL-HSZRJFAPSA-N 382.504 4.054 0 40 GIAB CCOc1ccc(NCc2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1 19897478 JNZSMOXOBYHSFK-UHFFFAOYSA-N 387.436 4.195 0 40 GIAB CN(C)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1 20376099 QHWOEEBLIBBRMJ-UHFFFAOYSA-N 377.288 4.438 0 40 GIAB Cc1ccccc1-n1c2c(c(=O)[nH]c1=S)CN([C@@H](C)c1ccccc1)CN2 20567682 CDFRPFVHEBHCFL-HNNXBMFYSA-N 378.501 4.150 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 21352207 WJWPGBIJAZWCNC-LLVKDONJSA-N 386.404 4.084 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OC1(CCCCC1)O2 22021266 YKLBQRHHKVIZKH-UHFFFAOYSA-N 381.428 4.418 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)c1C 22293003 XPXIYEJCIBFGGQ-HUUCEWRRSA-N 387.549 4.255 0 40 GIAB Cc1ccc(Nc2nc(NCc3ccc4c(c3)OCO4)nc3[nH]ncc23)cc1C 23136031 QARWIYGZPREIJX-UHFFFAOYSA-N 388.431 4.054 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(OC(F)(F)F)cc1 25398655 XWULCMXZIPQENH-UHFFFAOYSA-N 379.359 4.447 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CC1 27332862 KKENNPDYQCHHAC-ZDUSSCGKSA-N 381.476 4.443 0 40 GIAB O=C(CN1CCSc2ccccc21)N1N=C(c2ccco2)C[C@H]1c1ccco1 32510709 KTCKBQCLOXVPFV-KRWDZBQOSA-N 393.468 4.163 0 40 GIAB C[C@@H](C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2F)c1)n1cccn1 32832823 MZPLPRPTHAQYAZ-LBPRGKRZSA-N 386.814 4.128 0 40 GIAB C[C@@H]1CCN(C(=O)CN2CC=C(c3ccc(O)cc3)CC2)c2ccccc2S1 32851113 IJGQCRFPKWHTDF-QGZVFWFLSA-N 394.540 4.399 0 40 GIAB Cc1cccc(NC(=O)CSc2nc(CN(C)C)nc3ccccc23)c1C 32865926 QAGRPSGJOJLYOV-UHFFFAOYSA-N 380.517 4.039 0 40 GIAB Cc1ccccc1-c1nc(-c2ccccc2OCC(=O)N2CCCCCC2)no1 33325274 PRYJAJRCNCRYJW-UHFFFAOYSA-N 391.471 4.493 0 40 GIAB Cc1ccc(C(=O)O)cc1NC(=O)c1cc(/C=C\c2ccccc2)nc(S)n1 33493121 UTXHLQLKKUFVRS-NTMALXAHSA-N 391.452 4.195 0 40 GIAB Cc1ccccc1NC(=O)N1[C@H]2CCC[C@@H]1CC(NC(=O)c1cccc(F)c1)C2 35312800 RVTNJXYXCKIDJV-IHWFROFDSA-N 395.478 4.482 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)N=C(O)CS2 36360158 AKYHXKQKCGRZBK-UHFFFAOYSA-N 388.392 4.200 0 40 GIAB COc1cccc(-c2nc(CC(=O)Nc3nnc(CC(C)C)s3)cs2)c1 36360627 XCJQWMZGZKRNSP-UHFFFAOYSA-N 388.518 4.050 0 40 GIAB O=C(CSc1nc2ccccc2s1)NCc1cc(-c2ccccc2F)on1 38582165 CBNVCXDLWJTOQW-UHFFFAOYSA-N 399.472 4.499 0 40 GIAB COc1ccc(CCCN(C)C(=O)c2cccc3c2O[C@H](C)[C@H]3C)cc1OC 40009836 BJTPFIBMGUFKBT-HZPDHXFCSA-N 383.488 4.293 0 40 GIAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(F)cc2Br)cc1OC 40108835 LXLVOCKNGTTZCL-LLVKDONJSA-N 396.256 4.405 0 40 GIAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2)n2ncnc2N1 40484520 GRUHMHGMIICCSS-SFHVURJKSA-N 379.851 4.168 0 40 GIAB CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 41091884 SSOSNZGFYWKDTO-UHFFFAOYSA-N 391.489 4.272 0 40 GIAB CCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 42625351 UFLZAGMQYWSORB-GOSISDBHSA-N 378.432 4.109 0 40 GIAB C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1cccc(C(F)(F)F)c1 44866595 DFQYRWTXDYWGCL-SNVBAGLBSA-N 380.395 4.053 0 40 GIAB C[C@H](NC(=O)N(C)[C@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2 46975027 LETSASHUWCVSLM-UONOGXRCSA-N 393.443 4.227 0 40 GIAB Cc1ccc(OCc2nc(C(=O)Nc3cccnc3N3CCCC3)cs2)cc1 48252056 PQTCCNQQFGURTH-UHFFFAOYSA-N 394.500 4.278 0 40 GIAB O=C(CCN1C(=O)CCC1=O)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1 55855221 SROLLWTXOKVTMT-UHFFFAOYSA-N 391.254 4.138 0 40 GIAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)Nc1ccccc1 57505620 OEGYXXJJWMHXMW-UHFFFAOYSA-N 384.892 4.473 0 40 GIAB CCN(CCc1ccccn1)C(=O)c1ccccc1C(=O)c1ccc(F)cc1 58015968 OFLLUAZBRYFDJO-UHFFFAOYSA-N 376.431 4.157 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NO[C@@H]1CCCCO1 58416072 GUMNMLLHMMNUSM-CYBMUJFWSA-N 386.395 4.325 0 40 GIAB COC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccccc2)=Nc2ccccc2N1 64869653 PDEFSLGCACWQTR-CQSZACIVSA-N 395.484 4.350 0 40 GIAB CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@H]2c1c(Cl)cccc1Cl 71282619 ZMTWTNJJGPKZAK-SNVBAGLBSA-N 382.247 4.185 0 40 GIAB c1ccc(Nc2nccc([C@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)n2)nc1 72378106 JFJISTCCKMNLNK-IBGZPJMESA-N 384.487 4.476 0 40 GIAB COc1cc(COCC2CCN(C(=O)Cc3cccc(C)c3)CC2)cc(OC)c1 77099667 OIKBTEKPUFKAPV-UHFFFAOYSA-N 397.515 4.010 0 40 GIAB COC(=O)CCOc1ccccc1NC(=O)N(C)Cc1ccc(Cl)s1 79015085 PMRHLIARYYJJAQ-UHFFFAOYSA-N 382.869 4.007 0 40 GIAB Cc1cc(Oc2ncccn2)ccc1NC(=O)C[C@@H]1OCCc2ccccc21 79357558 LIVQUQWQNSXNNE-FQEVSTJZSA-N 375.428 4.220 0 40 GIAB COC(=O)c1c(SCc2sc3ccccc3c2Cl)nc(=O)[nH]c1C 84019597 QCLDNQNTGWSPGC-UHFFFAOYSA-N 380.878 4.025 0 40 GIAB CCc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1 85409709 SCAJUJUWMGJUDL-GOSISDBHSA-N 385.920 4.334 0 40 GIAB Cc1ccc(-c2nc(CC(=O)N[C@@H](C)c3ccc4c(c3)CC(=O)N4)cs2)cc1 89642520 FGMPCAMHBBLDOY-AWEZNQCLSA-N 391.496 4.033 0 40 GIAB COc1ccc2c(=O)c(C(=O)N(C)Cc3csc4ccccc34)c[nH]c2c1 95357323 WLRYWWNEONUOEO-UHFFFAOYSA-N 378.453 4.024 0 40 GIAB C[C@H](OC(=O)[C@@H](c1ccccc1F)N1CCOCC1)c1cnc2ccccc2c1 95468942 BOODONZNEBRUFR-KSFYIVLOSA-N 394.446 4.052 0 40 GIAB COCCn1c(C(=O)Nc2nc(-c3ccccn3)cs2)cc2ccccc21 95478471 MKRXHMVHLAWNKP-UHFFFAOYSA-N 378.457 4.059 0 40 GIAB CN(C)Cc1nc(NC[C@@H](O)c2ccco2)c2c(-c3ccccc3)csc2n1 95957743 YWJIECTVAVZNEV-MRXNPFEDSA-N 394.500 4.158 0 40 GIAB CC(=O)c1ccc(NCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)cc1 95975585 KIGZZZVNYCIWEX-UHFFFAOYSA-N 376.460 4.051 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)NCC1CC1 96053088 KTGWTPBKIWOVKL-FQEVSTJZSA-N 394.515 4.097 0 40 GIAB CC(=O)N1CCC2(CCCN(C(=O)c3ccc(-c4cccs4)cc3)C2)CC1 96156885 VQQSUVFQBUKVKM-UHFFFAOYSA-N 382.529 4.280 0 40 GIAB CC[C@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)cc1 102441706 KTYHINSFOQDPPD-PCIKLCOZSA-N 379.508 4.121 0 40 GIAB OC1=C2C(=Nc3ncnn3[C@@H]2c2cccnc2)C[C@H](c2ccc(Cl)cc2)C1 102570261 MOCBTBLZDRCFST-IFXJQAMLSA-N 377.835 4.392 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)NCCSCc3ccccc3F)cc2)n1 109476786 XDNJAJHKQSKZOP-UHFFFAOYSA-N 397.519 4.351 0 40 GIAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)NCc1ccc(Cl)cc1 169890503 JQHNMQKOWALXEC-UHFFFAOYSA-N 376.243 4.292 0 40 GIAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCC[C@H](c2ccc(F)cc2)C1 208002362 ZXIOKWIEDTWLLE-SFHVURJKSA-N 393.528 4.178 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 222739065 YMVVGASDEOCSMD-INIZCTEOSA-N 380.488 4.111 0 40 GIAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C(C)C 222820564 KUHNTOUCEFGLBJ-LEWJYISDSA-N 392.528 4.262 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222890297 DAGKMGCCQUUFGL-SFHVURJKSA-N 398.522 4.317 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223044070 LXMIFELYZJWUPP-NRFANRHFSA-N 394.559 4.488 0 40 GIAB S=C(NC[C@@H]1CCCO1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223899335 OKKZMAGVPRHRBD-AWEZNQCLSA-N 379.938 4.352 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)C(C)C 224216417 RHHYMJYCLHAQFA-UHFFFAOYSA-N 378.519 4.112 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1(c2ccccc2)CCOCC1 224319284 WZLATCIAIGFFGO-FQEVSTJZSA-N 395.499 4.162 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)cc1 224338221 VNVYUDQYWMVIAD-UHFFFAOYSA-N 394.924 4.002 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1cccc(CN2CCCC2)c1 224624057 VMDUHJKJYVYXEY-HXUWFJFHSA-N 386.923 4.410 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225137838 WQCFZMXPCSAXGM-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccccc3)n2)C1 225929696 UGTSGQKMVUZKLA-OKILXGFUSA-N 389.956 4.099 0 40 GIAB O=C(O)c1cc(Br)c2[nH]c(-c3cccc(Br)c3)nc2c1 226344247 IOUNNAZJJWHSHT-UHFFFAOYSA-N 396.038 4.453 0 40 GIAB COC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(C)cc2)sc2c1CCC2 408575997 QBVWZJBBIJXMGZ-GFCCVEGCSA-N 375.515 4.451 0 40 GIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2c(C)cccc2C)ccc1OCC 408585031 AWFPNBBKNQJRBQ-UHFFFAOYSA-N 392.477 4.071 0 40 GIAB CSc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 408931710 PHFNKFLQEPQWDZ-BOPFTXTBSA-N 398.509 4.392 0 40 GIAB CCCCCC1=NN(C(=O)CSCc2ccccc2)[C@](O)(C(F)(F)F)C1 409358420 SXHILIASSJLZQP-QGZVFWFLSA-N 388.455 4.339 0 40 GIAB Cc1nc(C(C)C)oc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 570232018 RQHSUFTXKDFKDT-KRWDZBQOSA-N 375.900 4.327 0 40 GIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCCc1cccc(F)c1 1548348896 VHHFHNIYDADEJC-UHFFFAOYSA-N 394.490 4.233 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2cc(C3CC3)on2)CN1c1ccc(F)cc1 1615124564 YAGXGIWGPDWHIC-QFIPXVFZSA-N 383.467 4.355 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC(C)C)ccc2Cl)cc1 683281 DOKPDJOCBMXRPG-UHFFFAOYSA-N 394.924 4.225 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CC[C@@H](C)C2 879559 JFMOFNUCPLWYNU-SNVBAGLBSA-N 378.881 4.350 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1 976392 ZPHMFZFPRHVDDH-UHFFFAOYSA-N 390.468 4.124 0 40 GIAB COc1cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)ccc1OCc1ccccc1 1408206 HMNPMEWDLDMFIB-OAQYLSRUSA-N 399.454 4.121 0 40 GIAB COc1cc2c(cc1OC)[C@@H](OC)N(C)c1c-2ccc2cc3c(cc12)OCO3 1558171 SZEOMBMBHCBJJE-JOCHJYFZSA-N 379.412 4.348 0 40 GIAB biogenic CCc1ccc(-[n+]2cc(-c3ccc4c(c3)OCCO4)n3c2CCCCC3)cc1 2684404 AYRLCAWWUZNGLO-UHFFFAOYSA-N 375.492 4.492 0 40 GIAB Cc1cc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc12 3347911 SVZSHLOEMRCGAI-UHFFFAOYSA-N 391.496 4.399 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1nnc(-c2c(C)cc(C)cc2C)s1 4079135 LWVUHWICWWZNGO-UHFFFAOYSA-N 383.473 4.400 0 40 GIAB Cc1c(CCC(=O)NC2CC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 4090030 SRZOMHRKAFIGMS-UHFFFAOYSA-N 379.456 4.246 0 40 GIAB biogenic O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 4543984 KODNKLYYBDGXGX-UHFFFAOYSA-N 398.217 4.277 0 40 GIAB Cc1cccc(N[C@@H]2SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1 4739678 XSFONYDUCRAPSY-OAHLLOKOSA-N 391.290 4.391 0 40 GIAB O=C(Nc1ccccc1Cl)NC1(C(=O)NCc2ccco2)CCCCC1 4982036 CTQDMKZWNFJQGP-UHFFFAOYSA-N 375.856 4.074 0 40 GIAB CCOc1ccc(-c2cn3c(CC(=O)NCc4ccccc4)csc3n2)cc1 5146971 HTWRWQXCVMRFAS-UHFFFAOYSA-N 391.496 4.320 0 40 GIAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)c3ccc[nH]3)[nH]c(=O)c12 5165847 LQBSOFXPEOODBJ-SNVBAGLBSA-N 375.519 4.185 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 5204091 FWCAXNHXWCXORR-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1nnc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)o1 6140624 MSSKCHAAGJZPQQ-UHFFFAOYSA-N 375.523 4.419 0 40 GIAB O=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 6344334 ILHGLRRAUKTLLN-JOCHJYFZSA-N 389.451 4.268 0 40 GIAB CCc1cccc(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1C 6543912 KYLJINAQNNGDHI-UHFFFAOYSA-N 375.852 4.080 0 40 GIAB O=C(NCc1cccnc1)c1ccc2nc(-c3ccoc3)c(-c3ccoc3)nc2c1 6678116 JBZANCBYJLNCEO-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB Cc1nc(COc2ccc(C(=O)NCc3ccccc3CN(C)C)cc2)cs1 7065605 HRRWVFXYBOGLAM-UHFFFAOYSA-N 395.528 4.022 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)CSc2ccc(OC)cc2)cc1OCC 7312844 ACAIROWFZGULOT-OAHLLOKOSA-N 389.517 4.462 0 40 GIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(Cl)s1 7616867 MWVDGYLJNFFDES-UHFFFAOYSA-N 376.894 4.365 0 40 GIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 7783904 AIJYLNUUHNSDPH-UHFFFAOYSA-N 391.798 4.161 0 40 GIAB CCc1noc(C)c1C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 7977401 IJSCBEKYNHREDR-IBGZPJMESA-N 382.391 4.221 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8007519 UBUMSSRSSXCPMY-UHFFFAOYSA-N 381.863 4.419 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4Cl)c3)nn12 8071488 XTZRARJPZDISNW-UHFFFAOYSA-N 383.864 4.321 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)NC[C@@H](c3ccco3)N3CCCC3)ccc2c1 8346287 FOQIAOHOCZGUOO-JTSKRJEESA-N 392.499 4.498 0 40 GIAB CSCC[C@H](NC(=O)NCCCc1ccccc1)c1nc2ccccc2[nH]1 9338232 VLRKQCRZYAOAHG-IBGZPJMESA-N 382.533 4.289 0 40 GIAB CCOc1ccc(-c2n[nH]c3nc(-c4ccc(O)cc4)cc(C(=O)O)c23)cc1 9597462 QBUCUKDCBXUDOF-UHFFFAOYSA-N 375.384 4.094 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 10275685 WIOQZZGXDVDGCV-AWEZNQCLSA-N 377.506 4.041 0 40 GIAB NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1ccc(C(F)(F)F)cc1 10963936 QJPZGZNAEOSRHJ-UHFFFAOYSA-N 391.393 4.047 0 40 GIAB C[C@@H](Sc1nncn1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 11719585 OQNXWCCRARRSKN-MRVPVSSYSA-N 390.818 4.405 0 40 GIAB O=C(c1cccc2ncccc12)N1CCC[C@@H](c2ncncc2-c2ccncc2)C1 12117186 JDPVJHBRJJFWJR-GOSISDBHSA-N 395.466 4.107 0 40 GIAB COc1cc(OC)c(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1Cl 12761356 ONJCJJZOXVMPFM-UHFFFAOYSA-N 397.862 4.284 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1 12909196 UWXUYAGCXYLPCL-UHFFFAOYSA-N 388.386 4.171 0 40 GIAB Cc1cc(C)c(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)c(C)c1 13668927 MSPCXOXFNWXPFY-UHFFFAOYSA-N 375.534 4.310 0 40 GIAB Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccncc2)c1 13713220 ZRDLZCSOTXADKF-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)CC 13925347 WKCFDTCUTSHNCS-ATVHPVEESA-N 379.412 4.054 0 40 GIAB Cc1sc2ncn(CC(=O)N[C@@H](C)c3ccc4ccccc4c3)c(=O)c2c1C 14181318 WBZXLWRQHCQIFS-AWEZNQCLSA-N 391.496 4.105 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(C(=O)N2CCCCC2)CC1 14187397 AMPREGZOQIPSIO-UHFFFAOYSA-N 384.307 4.250 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)on1 14323105 XTULLBVBQKLIHZ-UHFFFAOYSA-N 395.890 4.389 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 15934660 ZYVZMDLNVRDEPF-HNNXBMFYSA-N 382.382 4.285 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccccc1 16599680 ZNWLTGACLVMGOR-IBGZPJMESA-N 383.492 4.066 0 40 GIAB O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 18241730 OYVPDEGVSMJQPH-HDICACEKSA-N 381.815 4.015 0 40 GIAB COc1ccccc1CC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1C 19239589 WAPRHXNUILRUII-HXUWFJFHSA-N 390.487 4.085 0 40 GIAB Cc1sc(NC(=O)c2ccccc2Cn2cncn2)nc1-c1ccc(F)cc1 19555616 OWERHJPDWPXSRH-UHFFFAOYSA-N 393.447 4.150 0 40 GIAB COc1ccc2[nH]c(C)c(-c3csc(NC(=O)[C@H](C)n4ccnc4)n3)c2c1 19581508 NBFNJEWHQUJAGT-LBPRGKRZSA-N 381.461 4.005 0 40 GIAB COc1ccc(Cl)cc1-c1nnc2sc(Cc3cc(F)cc(F)c3)nn12 20745116 HTVVWXDDBMDXPC-UHFFFAOYSA-N 392.818 4.384 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)CSCc1cc(C(C)=O)ccc1OC 22311305 VRQHQSAONRMRCY-UHFFFAOYSA-N 399.512 4.119 0 40 GIAB C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccccc2F)CC1 23697959 LFHRDSCCHHUVLD-CQSZACIVSA-N 386.858 4.412 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cc(=O)c2cc(Br)ccc2o1 27794849 BMIPHBRKZXNOOX-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB c1cncc(COc2ccccc2CNCc2ccc(Cn3cccn3)cc2)c1 30629970 ZBDLWEVEIVFJTH-UHFFFAOYSA-N 384.483 4.195 0 40 GIAB COc1ccc(C(=O)N2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)c(OC)c1 32337791 KYOAQCYSZULNDW-UHFFFAOYSA-N 392.455 4.123 0 40 GIAB CCc1ccc([C@@H](NC(=O)CCc2nc(-c3ccccn3)no2)C(C)C)cc1 32927357 FLPSLBDKJQGUFZ-NRFANRHFSA-N 378.476 4.140 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)N1CCCCC1 35291555 WFJYJGNIZNOJKC-UHFFFAOYSA-N 377.513 4.325 0 40 GIAB CCOC(=O)c1sc(N(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)nc1C 36612101 PNIBGZNCVMWWLO-UHFFFAOYSA-N 398.406 4.456 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 39980546 XDALZFFWEAADGT-UHFFFAOYSA-N 386.498 4.223 0 40 GIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(CC(N)=O)cc3)c3ccccc3n2)o1 40074673 WOOIATLSXKLSFQ-UHFFFAOYSA-N 385.423 4.083 0 40 GIAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N1CCC[C@@H]1Cc1ccccc1 44142181 QBUVQIQNEVHINS-HXUWFJFHSA-N 391.515 4.470 0 40 GIAB Cc1nn(C)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1Br 48312099 MIXLOTNASTXPFL-UHFFFAOYSA-N 396.594 4.416 0 40 GIAB O=C(NCc1cccs1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49581032 CURJKZSMUQLEFV-KRWDZBQOSA-N 378.497 4.070 0 40 GIAB CC(C)[C@H](NC(=O)CCC(=O)c1ccc(F)cc1F)c1nc2ccccc2[nH]1 50949745 JAQHSASFEGRDGU-FQEVSTJZSA-N 385.414 4.318 0 40 GIAB Cc1ccc(Oc2ccccc2NC(=O)COC(=O)/C=C/c2ccncc2)cc1 51174213 BWKKHADKUSAXLD-DHZHZOJOSA-N 388.423 4.377 0 40 GIAB COc1ccc([C@@H]2NC(=S)N[C@H]3C(=C4SCCS4)CCC[C@@H]32)cc1 51329895 JQYPZRZIBVYLAB-VNQPRFMTSA-N 378.588 4.074 0 40 GIAB COc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1 54147577 BTWSCDLZASMLDG-UHFFFAOYSA-N 398.890 4.086 0 40 GIAB biogenic COc1cc(C)ccc1Oc1ccc(NC(=O)NCCN2CCC[C@@H](C)C2)cn1 58112234 MWTNBZLCHIPDBP-QGZVFWFLSA-N 398.507 4.044 0 40 GIAB CC(C)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)n[nH]1 58174573 NTLNUIQJOOOWTO-UHFFFAOYSA-N 376.869 4.049 0 40 GIAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)o2)c1 59200326 QRBGYTYVCGVNJZ-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(CC2CCCCC2)CC1 59887171 IKAFFYAAKJJXNW-UHFFFAOYSA-N 384.442 4.313 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1ccc2ccn(Cc3ccccc3)c2c1=O 62007332 YRNSFXNSJOPQEC-UHFFFAOYSA-N 399.494 4.361 0 40 GIAB O=S(=O)(c1ccc(SCc2ccc(Cl)s2)nc1)N1CCCCC1 69819684 JUNPQHQVCWOXHA-UHFFFAOYSA-N 388.967 4.263 0 40 GIAB Cc1c(CNC(=O)Cc2cccs2)sc2nc(-c3ccc(F)cc3)cn12 90593727 ADAIKKHUZVXJKU-UHFFFAOYSA-N 385.489 4.431 0 40 GIAB Cc1cc([C@@H](O)CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)o1 90613422 KVIUOPFJPUPUQI-KRWDZBQOSA-N 388.851 4.367 0 40 GIAB O=C(NCc1ccnc(OCc2ccccc2)c1)c1cc(F)cc2cccnc12 95453312 CSGMJIKVHOEQFL-UHFFFAOYSA-N 387.414 4.278 0 40 GIAB CCOC(=O)/C=C/c1ccc(NCc2c(C)nn(CC(C)C)c2OCC)cc1 95997209 GWAAUZOXJTYLSD-JLHYYAGUSA-N 385.508 4.435 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4cccc(O)c4)C3=C(O)C2)cc1 102597167 OJENAJPJMBKTSX-QVKFZJNVSA-N 388.427 4.058 0 40 GIAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220494584 RHUOXZOPYVXBIL-HXUWFJFHSA-N 388.533 4.302 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CSCc1ccccc1F 222711957 XGMVLIDRTRPNCP-GOSISDBHSA-N 389.492 4.486 0 40 GIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223869655 CHRKPHSFKMXLCU-SFHVURJKSA-N 396.506 4.234 0 40 GIAB CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 224371007 GBDDLTLIXYKMAG-SUMWQHHRSA-N 377.868 4.392 0 40 GIAB CCCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224422742 BRIQYWFBNMUFLI-NRFANRHFSA-N 398.522 4.480 0 40 GIAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224670886 VJDVFDKGHAEEDY-FQEVSTJZSA-N 392.543 4.404 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc(C)c1Cl 225043111 DXIURMLTEAISIO-LBPRGKRZSA-N 390.892 4.276 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225166783 XXSCXRKQTXRTGK-ZDUSSCGKSA-N 386.473 4.059 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc2c(c1)OCO2 225686190 WQIODCXHVLDDOF-HNNXBMFYSA-N 386.473 4.013 0 40 GIAB Cn1ccc2cc([C@H](O)CNC(=O)C3(c4ccc(Cl)cc4)CCCC3)ccc21 239593127 DQJXQWZNYKJNNZ-OAQYLSRUSA-N 396.918 4.493 0 40 GIAB O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1cc(O)nc2ccccc12 244909665 APSVBMWBENZILH-UHFFFAOYSA-N 388.452 4.162 0 40 GIAB Cc1ccc(C(=O)CCCN2CC[C@H](c3nc(-c4ccccc4)no3)C2)cc1 257296547 RDHLMJGVOHIQGZ-FQEVSTJZSA-N 375.472 4.497 0 40 GIAB O=C(C[C@H](c1ccsc1)n1cccc1)NC1CCN(Cc2ccccc2)CC1 524732542 OPLYUJGHZZDSFJ-JOCHJYFZSA-N 393.556 4.310 0 40 GIAB CCc1oc2ccccc2c1CC(=O)N1CCC(Nc2nc(C)cs2)CC1 529055205 OYPPRJNYRGFTNE-UHFFFAOYSA-N 383.517 4.406 0 40 GIAB CN1CCc2cc(NC(=O)N[C@@H]3CC=C(c4ccc(F)cc4)CC3)ccc2C1=O 667761459 UFRJBBLBZQTHHM-LJQANCHMSA-N 393.462 4.211 0 40 GIAB Cc1ccc([C@@H](NC(=O)c2cc(O)nc3ccc(F)cc23)c2ccccn2)cc1 684243278 GGRRXVMKQAKQQM-JOCHJYFZSA-N 387.414 4.302 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccccc1 1621628334 HGOGYJDJNYNTAV-ZTTFOMCMSA-N 385.529 4.465 0 40 GIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccco1 684636 ZXRDEPYICDZYAS-SFHVURJKSA-N 382.445 4.078 0 40 GIAB O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 832260 VIZMRIKYAGBEPP-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)c(C)c1 917186 SKENUOGROOMLLK-UHFFFAOYSA-N 391.500 4.173 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 923706 RKHKSUYFDDFDAI-CYBMUJFWSA-N 377.473 4.242 0 40 GIAB COc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1 1018846 MEDCWZMCXFJAHF-UHFFFAOYSA-N 377.516 4.314 0 40 GIAB CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OCC)c3)C2=O)cc1 2407269 ZOSLDNIESADKSQ-PDGQHHTCSA-N 385.441 4.431 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)Nc4nc5ccccc5s4)sc3nc12 2466909 MGJZXWLYYAKGDW-UHFFFAOYSA-N 392.465 4.080 0 40 GIAB Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](OC(=O)C1CCCCC1)C(=O)N2 3195709 FTLYWHZBTFRLOD-JOCHJYFZSA-N 376.456 4.234 0 40 GIAB NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 3350642 GDNRQXIPUGBYPY-UHFFFAOYSA-N 385.320 4.335 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 3474248 FTGHRFTUXGLVGX-SFHVURJKSA-N 389.904 4.413 0 40 GIAB CCOCc1c(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)oc2ccccc12 3546481 BQPDLBWSWXXALT-OAHLLOKOSA-N 381.428 4.178 0 40 GIAB CC(C)n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3567575 BTNMZCPQGINYBN-HNNXBMFYSA-N 393.512 4.047 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 3652627 UKDMEOJEKBJWKD-BGARDKSCSA-N 398.434 4.105 0 40 GIAB COC(=O)COc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C 4586231 NDTXZKHQOFKOCY-UHFFFAOYSA-N 394.379 4.075 0 40 GIAB biogenic Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(F)c2)no1 5307955 KOMUHBCPOBCTID-SFHVURJKSA-N 394.333 4.117 0 40 GIAB CCc1cccc(C)c1NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 5403791 YTHYZDOLDGOZBI-UHFFFAOYSA-N 381.863 4.317 0 40 GIAB Cc1cccc(N2CC(=O)N(c3ccccc3)[C@@H](c3cccs3)C2=O)c1C 5451826 NGQFWYDMVUERJR-NRFANRHFSA-N 376.481 4.486 0 40 GIAB CCOC(=O)c1c([C@@H](CC(=O)c2ccc3ccccc3c2)C(=O)O)c[nH]c1C 5473553 CRGXMOHZNXQVTP-QGZVFWFLSA-N 379.412 4.094 0 40 GIAB Nc1nc(/C=C/c2ccccc2)cc(-c2cc(/C=C/c3ccccc3)nc(N)n2)n1 6514330 RAZLWQPTMTYSMG-PHEQNACWSA-N 392.466 4.439 0 40 GIAB Cc1ccccc1-c1nnn(CC(=O)N(C2CCCCC2)C2CCCCC2)n1 6651419 MLKHWOIMTKDTCV-UHFFFAOYSA-N 381.524 4.143 0 40 GIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(F)cccc2F)cs1 7179935 SEVZNHKZZNYHOI-UHFFFAOYSA-N 388.395 4.463 0 40 GIAB CCc1ccc([C@@H](NC(=O)[C@H]2COc3ccccc3O2)c2cccs2)cc1 8062302 XHHWFPXUCOAJQW-TZIWHRDSSA-N 379.481 4.356 0 40 GIAB O=C(CSc1nc2ncccn2n1)N1c2ccccc2Sc2ccccc21 8938617 PFAUZWLDJCPHJV-UHFFFAOYSA-N 391.481 4.046 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)o2)cc1 9199163 FVMYLWZRUZPQRT-UHFFFAOYSA-N 383.473 4.098 0 40 GIAB C[C@@H](NC(=O)CNC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1 9548121 KNLLOCVOVADWLM-MRXNPFEDSA-N 399.450 4.102 0 40 GIAB FC(F)(F)c1nc(NCCc2ccc3c(c2)OCCO3)c2ccccc2n1 9577006 VUYBKSHRUBZFTH-UHFFFAOYSA-N 375.350 4.074 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4ccccc4)nc3C2)cc1OC 9969148 UVMJUPAJGDWZCJ-MRXNPFEDSA-N 389.455 4.459 0 40 GIAB O=C(NC1CCCCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009760 SNQMZXHAAMQODC-UHFFFAOYSA-N 392.546 4.392 0 40 GIAB CC[C@H](NC(=O)CN1CCc2sccc2C1)c1ccc(Br)cc1 10106877 VLJOKVOHDXRQOK-INIZCTEOSA-N 393.350 4.136 0 40 GIAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2cccc3ccccc23)c1 10394990 KAMPWEOUCJVDSD-ACCUITESSA-N 385.467 4.191 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccco1)c1nc2ccccc2s1 10527017 MUTPJJXWIRBMIE-GOSISDBHSA-N 392.436 4.263 0 40 GIAB O=C(CNc1ccc(Cl)cc1Cl)Nc1ccc(N2CCCC2=O)cc1 11549348 LEJYYLPGJRICPX-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB Cc1cccc(-c2cc(C[C@@]3(C(=O)O)CCCN(C(=O)C4CCCC4)C3)on2)c1 12366477 VQRVUTXZCFQDPA-QHCPKHFHSA-N 396.487 4.076 0 40 GIAB CC(C)c1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1 12781359 YXBSXPUGFJVBPJ-UHFFFAOYSA-N 386.517 4.237 0 40 GIAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN1C(=O)c1ccco1 12802326 UEPDIOBBWPWGQH-LJQANCHMSA-N 376.412 4.315 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976457 KAJWFZWTPNBUDF-JRUMVTRASA-N 388.458 4.111 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(F)c2)cc1 13769389 OBNIBOKYQKRMPN-FUPPJEDESA-N 383.463 4.343 0 40 GIAB Cn1cc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cn1 14183457 NGDSUMNZDYUNFU-QGZVFWFLSA-N 378.863 4.117 0 40 GIAB Cc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Br)cc2)o1 14637491 HLZDVSRVHFHEOQ-CMDGGOBGSA-N 386.249 4.247 0 40 GIAB CNC(=O)c1ccccc1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 14643843 YMTCCINGEGVWQF-UHFFFAOYSA-N 393.057 4.307 0 40 GIAB Cc1ccccc1[C@H](C)NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 15310134 KWOYVXFZQXERPH-GHTZIAJQSA-N 394.515 4.171 0 40 GIAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 16172815 FSEIRHUUBWXHLC-UHFFFAOYSA-N 393.668 4.247 0 40 GIAB COc1cc(C)ccc1CN[C@H](Cc1cc(=O)[nH]c(C)n1)c1ccc(Cl)cc1 19134154 LNHUUOUYZCIQMJ-HXUWFJFHSA-N 397.906 4.122 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3nc(C)c(-c4ccncn4)s3)CC2)s1 19560698 MPAHCERNXOVBRN-UHFFFAOYSA-N 399.545 4.002 0 40 GIAB Cc1ccc(NC(=O)c2nnc3c(-c4ccccc4)cnn3c2C)cc1Cl 19817062 YECAGJQNLVVBBM-UHFFFAOYSA-N 377.835 4.314 0 40 GIAB Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1c(OC(C)C)ccc2ccccc12 19974231 MXQDVLTXEKIUSA-UHFFFAOYSA-N 392.459 4.281 0 40 GIAB O=C(O)c1ccc(CNC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 20143634 ZNBGIWHVNRPVBE-UHFFFAOYSA-N 399.402 4.088 0 40 GIAB O[C@@H](CSc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 20385186 OJJXVDUENSWNSZ-GOSISDBHSA-N 397.371 4.269 0 40 GIAB Cc1nc(-c2ccccc2F)sc1C(=O)NCC1(CC(=O)O)CCCCC1 20728302 YYHXTCDYAKHZDE-UHFFFAOYSA-N 390.480 4.413 0 40 GIAB C[C@@H](Sc1ccc(F)c(Cl)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 21761377 QPIRHESFLLCWCH-SNVBAGLBSA-N 387.885 4.214 0 40 GIAB O=C(Nc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)s1)c1ccco1 23698575 CRVRECOFBHHLHI-UHFFFAOYSA-N 392.339 4.167 0 40 GIAB CC(C)[C@H](NC(=O)c1ccccc1I)c1cccs1 24318015 HVVNPBLMUUAZDL-AWEZNQCLSA-N 385.270 4.480 0 40 GIAB COc1cn(-c2ccccc2)nc1C(=O)N(Cc1ccco1)Cc1cccs1 24461103 QYYUZIMFBDDMOO-UHFFFAOYSA-N 393.468 4.378 0 40 GIAB O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(C(F)(F)F)cc1 24576225 WZVRLGLXAFXLNS-UHFFFAOYSA-N 395.362 4.089 0 40 GIAB O=C(Cc1csc(COc2ccc(F)cc2)n1)OCc1ccc(Cl)nc1 26965946 WXELIPBOUJVZJQ-UHFFFAOYSA-N 392.839 4.196 0 40 GIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)NCc2ccc(F)cc2)CC1 30991810 HTFWVYYFNPRPER-OAHLLOKOSA-N 398.507 4.024 0 40 GIAB Cc1cc(O[C@H](C)C(=O)Nc2noc(-c3ccc(F)cc3)n2)ccc1Cl 32624275 JIDMCPNNSNQDGM-LLVKDONJSA-N 375.787 4.244 0 40 GIAB Cc1ccc(C2=NC3(CCN(Cc4c(F)cccc4Cl)CC3)NC2=O)cc1C 35430944 LEPGUPDMSWRHTQ-UHFFFAOYSA-N 399.897 4.007 0 40 GIAB CC(C)OCCCNC(=O)Nc1ccc(Br)cc1Br 40098244 JAUDQRXQLGMLKF-UHFFFAOYSA-N 394.107 4.148 0 40 GIAB Cc1nc(-c2ccccc2Cl)sc1C(=O)NCc1ccc(C(=O)O)cc1 40287387 AMVPSCZSECKGAM-UHFFFAOYSA-N 386.860 4.400 0 40 GIAB C[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)Oc1ccc(Cl)cc1 41155655 FFNZAYJHZWZDEM-LLVKDONJSA-N 392.238 4.297 0 40 GIAB O=C(NCc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 42646673 HKXBZGSLJJNQDU-UHFFFAOYSA-N 391.176 4.267 0 40 GIAB O=C(NCc1ccco1)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 46078773 UQWNKLVEXIRDBR-UHFFFAOYSA-N 394.858 4.456 0 40 GIAB COCCOc1cc(NC(=O)N(C)[C@@H](C)c2ccccc2F)ccc1OC 47505798 VAJFHGPKTQVTGE-AWEZNQCLSA-N 376.428 4.084 0 40 GIAB C[C@@H](c1cccc(Cl)c1)N(C)C(=O)Nc1ccccc1SCC(N)=O 47516704 QMQXEPFKJSVETF-LBPRGKRZSA-N 377.897 4.142 0 40 GIAB O=C(CN1CCN(c2ccccc2)CC1)Nc1c(Cl)cc(Cl)cc1Cl 57363884 HDHGLSLAMTWUCM-UHFFFAOYSA-N 398.721 4.408 0 40 GIAB CSc1sc(NC(=O)c2cccc(I)c2)nc1C 60241505 AEYMPLKLGARQSU-UHFFFAOYSA-N 390.271 4.030 0 40 GIAB CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)c(N(C)C)n2)c1 62007001 ZIJRLTHVLYKIKD-UHFFFAOYSA-N 396.878 4.111 0 40 GIAB COc1cc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)cc(OC)c1 65492362 CMHMLFBPFSECRJ-HVHJFMEUSA-N 376.456 4.344 0 40 GIAB Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)NCc1ccc(-n2cccn2)cc1 65607009 GVCQMJMWADKGJD-LJQANCHMSA-N 378.476 4.287 0 40 GIAB CCN1CCC(n2nccc2NC(=O)Cc2coc3c(C)c(C)ccc23)CC1 69898782 BGWGKGYZLVYOBS-UHFFFAOYSA-N 380.492 4.084 0 40 GIAB CCOc1ccc(Nc2ncccc2C(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 78733297 HEFSINZBTMLIMF-UXHICEINSA-N 381.476 4.008 0 40 GIAB CC(C)(C)OC(=O)N1CCC(CNCc2ccccc2Br)CC1 89212581 VBXJXDOWEFFOQR-UHFFFAOYSA-N 383.330 4.186 0 40 GIAB CC(C)(Oc1ccc2c(c1)CC/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O)C(=O)O 89621053 LBNVLSMURSGJHF-RVDMUPIBSA-N 381.384 4.049 0 40 GIAB Cc1nc2ccccc2n(CCCNCc2ccc(SC(F)F)cc2)c1=O 95940849 KKBKPMQQMZICIQ-UHFFFAOYSA-N 389.471 4.200 0 40 GIAB COc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccccc1 100424551 SOHBNCFTBILAKK-PMACEKPBSA-N 379.504 4.402 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 100426537 ZAFZQHJLNJRFKO-PMACEKPBSA-N 399.441 4.312 0 40 GIAB CCOC(=O)C1=C(NC(=O)[C@@H](CC)c2ccccc2)Nc2ccccc2N=C1C 101628853 WPTLCLKPAULYOF-KRWDZBQOSA-N 391.471 4.289 0 40 GIAB CCN(C(=O)c1cc2ccc(OC)cc2[nH]1)[C@@H]1CCN([C@H](C)c2ccccc2)C1 105780112 ZSOIKDLXWXGAML-YLJYHZDGSA-N 391.515 4.474 0 40 GIAB C[C@@]1(CC(=O)c2ccc(Br)cc2)NN=C(c2ccccc2)S1 150146055 RDUCXVKBWWIRGF-QGZVFWFLSA-N 375.291 4.436 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1cc(C)ccc1C 219073092 UECWTGIRYVPSPW-VQIMIIECSA-N 383.488 4.498 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 222950117 AMTMWFDDZHIIOM-VQTJNVASSA-N 377.517 4.040 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c1 223250232 OXZFZIMLXHSQHJ-FQEVSTJZSA-N 380.532 4.230 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c1 223250285 OXZFZIMLXHSQHJ-HXUWFJFHSA-N 380.532 4.230 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(SC)cc2)cc1C(C)C 223741774 YQZJXFRZFBBECV-UHFFFAOYSA-N 379.547 4.361 0 40 GIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(C)c(Cl)c1 224151055 HFOXJAAXMNEZOE-IBGZPJMESA-N 377.868 4.010 0 40 GIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(Cl)c1)c1ccc(OC)c(C)c1 224324574 REGLRRSGTSIQBB-MRXNPFEDSA-N 383.897 4.095 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 224478972 NHYHDMKKJCHPDR-UHFFFAOYSA-N 377.516 4.036 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)ccc1Cl 224515263 RLRHAWAYMYDCIE-KRWDZBQOSA-N 386.923 4.328 0 40 GIAB O=C(CSCc1cccc(Cl)c1)NCc1cccc(CN2CCCC2)c1 224591228 CFAMWMXUAUFNCR-UHFFFAOYSA-N 388.964 4.485 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224788736 LVSNBHGJMOZLHZ-JOCHJYFZSA-N 378.516 4.095 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 224979869 UYCBTQTZOQKDPN-UHFFFAOYSA-N 380.897 4.140 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2cc(Br)ccc2Cl)C1 225072969 PCJNNYMEFZMSAV-STQMWFEESA-N 387.749 4.200 0 40 GIAB O=C(NCCc1ccc(Cl)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225097366 PPUDYIGKGZGDQP-HKWRFOASSA-N 394.858 4.063 0 40 GIAB COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(Br)cc2)cc1 225264445 AABPWFNIPSZDPV-LBPRGKRZSA-N 395.322 4.212 0 40 GIAB CCOc1ccccc1CCCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225288449 XYSCPLIRRZUWRP-UHFFFAOYSA-N 391.515 4.310 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1cccc(OC(C)C)c1)CCCC2 225291034 VTGBCZSGQZONSR-UHFFFAOYSA-N 375.490 4.162 0 40 GIAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)OCc1cccn1-2 225379445 BNNOSLYAJFYANY-CQSZACIVSA-N 378.453 4.267 0 40 GIAB COc1ccc(NC(=S)NCCSCc2ccccc2F)cc1OC 225412079 VPLIRTFKPHLZGC-UHFFFAOYSA-N 380.510 4.063 0 40 GIAB CSc1nnc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)s1 225625424 NGSRZVCUHGOQTI-UHFFFAOYSA-N 396.541 4.071 0 40 GIAB CCCOc1ccc(CCC(=O)NCc2ccnc(-c3cccnc3)c2)cc1 225640013 VJAIZNKTSCSXHA-UHFFFAOYSA-N 375.472 4.181 0 40 GIAB O=C(c1ccccc1Br)N1CC[C@H](Oc2ccc3ccccc3n2)C1 225737875 QCUGQGDBXNBCAC-HNNXBMFYSA-N 397.272 4.291 0 40 GIAB O=C(C(c1ccccc1)c1ccccc1)N1CC(N2CCc3ccccc3C2)C1 253472350 LMEXCLRCZKKECP-UHFFFAOYSA-N 382.507 4.088 0 40 GIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4C(=O)O)[C@H]3C[C@H]21 257274001 NJDHMRQMPLFMKK-KIZRIRGWSA-N 393.483 4.277 0 40 GIAB CCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408601922 CIXCVSHRMINYRT-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB CC(C)Sc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408751353 ZEYJLACCZYWDMZ-QMMBQJITSA-N 388.514 4.258 0 40 GIAB CCOc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2CC(=O)O)cc1 408889320 BTBMBSDPVUZYON-UHFFFAOYSA-N 398.440 4.278 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 409409338 NPCWVIACWYEDTC-UHFFFAOYSA-N 388.533 4.333 0 40 GIAB O=C(NCC1(c2ccc(F)cc2Cl)CC1)N1CC[C@@H](n2cc(Cl)cn2)C1 555151542 COPFYADMFUYNNW-CQSZACIVSA-N 397.281 4.017 0 40 GIAB CN(C)Cc1cc(-c2noc(-c3cc(O)ccc3C(F)(F)F)n2)ccc1F 568444468 IIISTXWBIOLJCO-UHFFFAOYSA-N 381.329 4.329 0 40 GIAB O=C(NCCOc1ccccc1-c1ccccc1)N1CCC(c2ccon2)CC1 585098330 OSAYMXLEKKGINC-UHFFFAOYSA-N 391.471 4.310 0 40 GIAB Cn1ccc(CSCc2cc(Br)cc3cccnc23)cc1=O 610734001 KLPIPTFDCSKMRA-UHFFFAOYSA-N 375.291 4.129 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 665830 DLXVXPFIHYDBQL-QGZVFWFLSA-N 394.496 4.287 0 40 GIAB COc1ccc(C(=O)c2sc3nc(C)cc(C(F)(F)F)c3c2N)cc1OC 808796 JCTWGXJUVAOJFN-UHFFFAOYSA-N 396.390 4.454 0 40 GIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccccc1 1065754 SVQTUVXRMSKXQK-QHCPKHFHSA-N 391.854 4.347 0 40 GIAB O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 1075250 JAQHMABQYHSGLK-LBPRGKRZSA-N 383.753 4.361 0 40 GIAB CC(C)(C)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)Nc2ccccc2)cc1 1076268 GSFIUJPPVHZLHP-HXUWFJFHSA-N 379.504 4.297 0 40 GIAB C[C@H]1CCc2c(sc3nc(SCC(=O)c4cccs4)[nH]c(=O)c23)C1 1290882 ARFVZNQKVWNXGU-VIFPVBQESA-N 376.528 4.146 0 40 GIAB CCC(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21 1366677 NVKXTJDCHPFBAY-UHFFFAOYSA-N 397.525 4.352 0 40 GIAB Nc1nc(SCC(=O)c2ccc(F)cc2)sc1C(=O)c1ccc(F)cc1 1732021 CYVYIULGUBMJTE-UHFFFAOYSA-N 390.436 4.210 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 3553605 PZLKSBCSTKHDCO-INIZCTEOSA-N 388.533 4.483 0 40 GIAB CN(C)C(=O)N[C@H](Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 4531896 JGOXZKZDHMLDBM-VIFPVBQESA-N 379.502 4.373 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-n2cccc2)cc1 4586037 NYQJAOWNICBYRS-UHFFFAOYSA-N 395.513 4.159 0 40 GIAB COc1ccc(C(=O)n2nc3c(c2-c2ccc(OC)cc2)COC(C)(C)C3)cc1 4785659 BUEVBWRPGSWYKV-UHFFFAOYSA-N 392.455 4.107 0 40 GIAB CCOc1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCCC1 5001810 TZTQSHHRFAKVNI-UHFFFAOYSA-N 379.460 4.486 0 40 GIAB O=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C2CCCCC2)s1 5253077 CQVXBSDZGRQFCI-UHFFFAOYSA-N 378.542 4.144 0 40 GIAB COc1ccc(-n2ccnc2SCC(=O)N[C@@H]2CCCc3ccccc32)cc1 5262924 JSUPXIKVVVDPDD-HXUWFJFHSA-N 393.512 4.167 0 40 GIAB Cc1cc(=O)n(C[C@H]2CC(c3ccc(Br)cc3)=NO2)c2ccccc12 5390218 ZXAOJUCCSILQMT-MRXNPFEDSA-N 397.272 4.266 0 40 GIAB Cn1c(Cc2cccs2)nnc1SCC(=O)C12CC3CC(CC(C3)C1)C2 5579212 OMSGQADXCSYIFH-UHFFFAOYSA-N 387.574 4.345 0 40 GIAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCc3ccccc32)o1 6374709 PCWKMKFCKBFNFR-ZDUSSCGKSA-N 399.447 4.030 0 40 GIAB CCOc1ccc(CN(C)C(=O)CCc2nc3ccccc3s2)cc1OC 6507283 VXZIXUCVZMTNOH-UHFFFAOYSA-N 384.501 4.295 0 40 GIAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccccc2c1=O 6563898 PMLKOTDDBNQJLC-MRXNPFEDSA-N 395.528 4.022 0 40 GIAB Cc1cc2sc(NC(=S)NC(=O)COc3ccccc3)nc2cc1Cl 6826392 LFCBGHGTKGKWAQ-UHFFFAOYSA-N 391.905 4.150 0 40 GIAB CCOC(=O)c1ccc(-c2ccc(CNCCc3ccc(OC)cc3)o2)cc1 7520256 VNQDFYPTTRYNME-UHFFFAOYSA-N 379.456 4.464 0 40 GIAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)[C@@H]1COc2ccccc2O1 7599274 QCTKMWPKVFZZBL-SFHVURJKSA-N 378.409 4.335 0 40 GIAB COc1ccc(CN(C)CC(=O)Nc2c(C)cccc2C)cc1Br 7682988 TYVQQWVSWCHIBT-UHFFFAOYSA-N 391.309 4.145 0 40 GIAB CC(=O)N[C@@H]1C(=O)N(CCCOc2cccc3ccccc23)c2ccc(C)cc21 8047503 WVXLMKKRNDDBHY-QHCPKHFHSA-N 388.467 4.141 0 40 GIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1 8104891 TWFAYINPODWNBF-AWEZNQCLSA-N 382.485 4.333 0 40 GIAB CCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2F)nc2ccccc21 8128318 WGLRTJSMVQYGKM-LBPRGKRZSA-N 375.444 4.304 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1ccccc1 8287507 GAVTZXRPUPPCCR-FQEVSTJZSA-N 378.859 4.320 0 40 GIAB COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 8471291 AVTGYBIWAKCUJJ-UHFFFAOYSA-N 388.423 4.286 0 40 GIAB Cc1c(CCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)oc2cc(O)ccc12 8879444 IXFFTBVAEBITSL-WNSKOXEYSA-N 383.488 4.167 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)C(O)(c1ccccc1)c1ccccc1 9180614 MQUOSZNFHWGYQZ-UHFFFAOYSA-N 385.419 4.321 0 40 GIAB COc1ccc(N2C[C@H](c3nc(-c4ccc(C)cc4)no3)CC2=O)cc1Cl 9318448 IOFSUCWBSXNHJT-CQSZACIVSA-N 383.835 4.228 0 40 GIAB Cc1ccnc(SCc2nc3cc(NC(=O)c4ccccc4)ccc3n2C)n1 9421331 DZABTAUBQCICHD-UHFFFAOYSA-N 389.484 4.216 0 40 GIAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)n1C 9503807 UAYDHNRSPPJYLG-MRXNPFEDSA-N 392.528 4.251 0 40 GIAB O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(-c2cn3ccccc3n2)cc1 10322446 DIYAYFCMVFFJNS-UHFFFAOYSA-N 399.450 4.344 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 10445383 KEPMAGBNPWZOJJ-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@H](C)c1ccc(F)cc1 11219641 YLFLQEXLOGYSDV-CQSZACIVSA-N 390.462 4.448 0 40 GIAB COc1cccc(C2(NC(=O)c3c(-c4ccncc4)noc3C)CCCC2)c1 12197490 YLFGTDYJHARRQV-UHFFFAOYSA-N 377.444 4.253 0 40 GIAB COc1ccc(CNC(=O)c2sc(=S)n(-c3ccccc3C)c2N)cc1 12415612 YICNCAMLLCTEGG-UHFFFAOYSA-N 385.514 4.098 0 40 GIAB Cc1ccc2nc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)[nH]c2c1 12630145 XKEDKQFOOBTVPD-GOSISDBHSA-N 397.475 4.324 0 40 GIAB Cc1ccccc1-n1c(SCc2nc(C(C)C)no2)nnc1-c1ccncc1 12644793 GMECZFSUSULFNX-UHFFFAOYSA-N 392.488 4.436 0 40 GIAB CCOc1ccc(CN(C)C(=O)COc2ccc(C)c3c2C(=O)C[C@@H]3C)cc1 12788339 FMOACWGJUHAMEL-INIZCTEOSA-N 381.472 4.121 0 40 GIAB CC(C)c1cc(C(=O)N[C@H]2CCOc3ccccc32)c2cnn(C(C)C)c2n1 12878182 ZMGUMADQNZZVIY-SFHVURJKSA-N 378.476 4.389 0 40 GIAB CC(C)n1ncc2cc(C(=O)Nc3cccc(NC(=O)C(C)(C)C)c3)cnc21 12941591 FRUAORYZRLBUSF-UHFFFAOYSA-N 379.464 4.249 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976445 HKQJWZZWYCCDFT-SXYIGIQMSA-N 384.495 4.280 0 40 GIAB COc1ccc2oc(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)c(C)c2c1 12982401 BLWXZGVGNFYRFJ-UHFFFAOYSA-N 378.428 4.437 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@@H](C)c3cc(OC)ccc3OC)cs2)cc1 12998905 GOLXLIQCTQGKGT-ZDUSSCGKSA-N 398.484 4.327 0 40 GIAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(Cl)c(C(N)=O)c3)ccc2c1 13024032 XRQUGNVMSGAWOY-LBPRGKRZSA-N 382.847 4.343 0 40 GIAB C(=C/c1ccccc1)\CSc1nc(CN2CCOCC2)nc2ccccc12 14094504 XVEPWFXNWWVBDD-RMKNXTFCSA-N 377.513 4.268 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)C3(c4ccccc4)CCCC3)c2C(N)=O)C1 15826380 YADFFISWAOPITA-CQSZACIVSA-N 382.529 4.422 0 40 GIAB CC1CCN([C@H](CNC(=O)c2cc(-c3cccs3)on2)c2ccco2)CC1 15860078 QFCYCMNUJJBHDZ-MRXNPFEDSA-N 385.489 4.199 0 40 GIAB COc1cc(OC)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 16086947 VSBQRPKZSPZWJA-UHFFFAOYSA-N 396.770 4.144 0 40 GIAB O=S(=O)(Nc1ccc(Br)cc1F)c1ccccc1C(F)(F)F 16129476 CMFWXYZRRGTDRH-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(F)c4)cc3n2)cc1 16284468 YVBUGPQHQGQWMI-UHFFFAOYSA-N 376.391 4.129 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)c1 17886764 LDVDUVVKRUVWQU-ZCNNSNEGSA-N 390.464 4.108 0 40 GIAB C[C@@H](Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)C(=O)c1ccccc1 18241569 RUSCUVQYCZBSJI-XPGWFJOJSA-N 377.440 4.016 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)C1CCCCC1 19017553 VNJPANIVENITPS-DNVJHFABSA-N 382.548 4.352 0 40 GIAB COc1cccc(CN2CCC[C@H]2c2nnc(-c3ccc(C)s3)o2)c1OC 19217748 VWCHDQGANANCKL-HNNXBMFYSA-N 385.489 4.461 0 40 GIAB Cc1nc([C@H]2CCCCN2CC(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764911 QNMGCMQJVITXDI-HXUWFJFHSA-N 384.499 4.037 0 40 GIAB OCCN1CCN(Cc2ccccc2Sc2cccc3ccccc23)CC1 19801848 ZUNPGRJCRBPBND-UHFFFAOYSA-N 378.541 4.101 0 40 GIAB O=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)NCc1cccs1 22811378 ILMICGYNTAQLTK-UHFFFAOYSA-N 383.439 4.095 0 40 GIAB O=C(c1ccccc1Cl)N1N=NN[C@@H]1c1ncc(C(F)(F)F)cc1Cl 22996620 FHPVQNYZDIGCQG-LBPRGKRZSA-N 390.152 4.434 0 40 GIAB Cc1cccc(NC(=O)CN(C)C(=O)c2cc3c(C)cc(C)c(C)c3[nH]2)c1C 24742051 AZEBZXZZUGZNRO-UHFFFAOYSA-N 377.488 4.421 0 40 GIAB CCn1ncc2c(C(=O)N[C@H](C)c3ccncc3)cc(-c3cccs3)nc21 25379963 HVEJKOAUKKHTGM-CYBMUJFWSA-N 377.473 4.066 0 40 GIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 26527449 PHZHPSQIGSUJCQ-UHFFFAOYSA-N 394.663 4.234 0 40 GIAB O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc(Nc2ncccn2)c1 28106408 YIPUQSNSNYXFJF-UHFFFAOYSA-N 388.349 4.049 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)c1ccc(C(C)(C)C)cc1 28289781 GGLZGMNUFDLSHJ-IBGZPJMESA-N 392.499 4.123 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)Cc1cc(=O)oc2c(C)c(C)ccc12 32665031 ADMZOIPPZKRKGW-UHFFFAOYSA-N 393.443 4.465 0 40 GIAB CC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)N[C@@H](C)c1ccccc1 32902140 LNKUIHYLRPEEHI-ZDUSSCGKSA-N 395.484 4.217 0 40 GIAB O=C(CSc1ccccc1)Nc1ccccc1-n1cc(Br)cn1 32925965 MJJVIMSKOKOTCM-UHFFFAOYSA-N 388.290 4.366 0 40 GIAB Cc1cccc(-c2nc(-c3cccc(OCC(=O)NCc4ccccc4)c3)no2)c1 33327272 LNBJXMYMNRRSBO-UHFFFAOYSA-N 399.450 4.407 0 40 GIAB CCCc1nc(SCC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2n1 35292069 PLQLWSSRTMKQRO-UHFFFAOYSA-N 394.500 4.272 0 40 GIAB O=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CC(O)=Nc2c(-c3ccccc3)cnn21 35684676 PRTUPXUXIQVTSM-OAHLLOKOSA-N 386.333 4.139 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)[C@@H](C)n1cnc2ccccc21 40112360 LSACSXOEQFENOL-RTBURBONSA-N 390.531 4.288 0 40 GIAB COc1cccc(-c2noc(-c3cc(-c4cc(C)ccc4C)n[nH]3)n2)c1OC 46914294 KZTRHYHYSVXFIQ-UHFFFAOYSA-N 376.416 4.428 0 40 GIAB CN(Cc1ccccc1N1CCCC1)C(=O)Nc1ccccc1-n1cccn1 48151567 GAQPXQOICCNJGL-UHFFFAOYSA-N 375.476 4.136 0 40 GIAB CCc1ccc(NC(=O)CSC2=NN(CC)CC(Oc3ccccc3)=N2)cc1 57401644 COCFPGXVUAMYLC-UHFFFAOYSA-N 396.516 4.005 0 40 GIAB COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1OC 63850999 GGMODJMLBRJZCI-UHFFFAOYSA-N 399.468 4.321 0 40 GIAB Cc1nc(SCC(=O)c2cc3c(cc2F)NC(=O)CC3)n(CC(C)C)c1C 65497084 GGDDWWQILHZOOP-UHFFFAOYSA-N 389.496 4.155 0 40 GIAB Cc1cccc(C)c1NC(=O)C[S@@](=O)Cc1csc(-c2ccccc2)n1 71801177 BSLQMCBKMREYLT-AREMUKBSSA-N 384.526 4.314 0 40 GIAB COc1cc(NC(=O)Cc2cccc(Br)c2)c(OC)cc1Cl 72064070 UFSZOGXGRKMRFS-UHFFFAOYSA-N 384.657 4.301 0 40 GIAB CCOc1ccc(CCC(=O)N2CCc3c(CN4CCCC4)cccc32)cc1 72306390 QCPTYWNQEMAQCR-UHFFFAOYSA-N 378.516 4.203 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@H](c2ccc(F)cc2)N2CCC31CC2 72326468 MGFYPUCPLDEZLV-JOCHJYFZSA-N 377.463 4.177 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1)Nc1nccs1 72348880 UJBIPBMEMILHDS-INIZCTEOSA-N 396.491 4.162 0 40 GIAB Cc1cc(-c2cccs2)nc([C@@H]2CCCN(C(=O)c3ccc(N)cc3)C2)n1 72350697 DHNMEZPPBXGDCL-MRXNPFEDSA-N 378.501 4.116 0 40 GIAB O=C(CN1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1)N1CCCC1 72357653 XFRWSXZMDFTCLD-NRFANRHFSA-N 383.923 4.085 0 40 GIAB COc1ccc(C[C@](C)(O)CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 77184757 AXWNFIOBHBQVBL-VWLOTQADSA-N 389.495 4.015 0 40 GIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(C[C@H](C)c2ccccc2)o1 79443100 GTMZOMILQLAWDF-LSDHHAIUSA-N 399.520 4.313 0 40 GIAB C[C@H]1CN([C@@H](CNCc2cc(F)ccc2F)c2c(F)cccc2Cl)CCO1 84715125 MPEJUPZVDJQQPK-DJJJIMSYSA-N 398.856 4.309 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3nc(-c4cccnc4)cs3)c(C)o2)cc1 95960218 GQQMEVXJVJBBIZ-UHFFFAOYSA-N 392.440 4.429 0 40 GIAB O=C(Nc1ccc2c(c1)oc1ccccc12)C(=O)N1CCC[C@@H](C(F)(F)F)C1 96998999 FLGXGMBKUHCJJK-GFCCVEGCSA-N 390.361 4.325 0 40 GIAB O=C(Nc1nc(C2CC2)cs1)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1 97695266 DFGKCCGWDCDCCZ-CYBMUJFWSA-N 388.468 4.042 0 40 GIAB O=C(c1cccnc1)N1[C@H]2CC[C@H]1c1c(nc(C3CC3)nc1Nc1ccccc1)C2 100222750 WTEGBZTYPVVUJT-ICSRJNTNSA-N 397.482 4.395 0 40 GIAB CCCCOc1ccc(CN2C(=O)[C@H](NC(C)=O)c3c(C)ccc(C)c32)cc1 102815387 QECSQQKUIOVQQY-OAQYLSRUSA-N 380.488 4.206 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1 216386802 LOTJYGGRCSIKEF-QGZVFWFLSA-N 380.488 4.281 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc(F)cc1 219264560 MRFLIOXINRBGLA-UHFFFAOYSA-N 391.493 4.219 0 40 GIAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)S1 222626003 LLKDZNAIGMDENH-GKCIPKSASA-N 376.485 4.167 0 40 GIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(C)cc4)cc32)cc1 222941419 RXJGJMBINPZUGX-UHFFFAOYSA-N 386.451 4.459 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cccc(Oc3ccccc3)c2)cc1C 223721358 DJLZKLPHBGJYRX-UHFFFAOYSA-N 383.469 4.274 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c1 224188453 LXBKACMBBCGCGM-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1Cl 224973155 PPGQAYSRNGIUHM-RBUKOAKNSA-N 398.919 4.259 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1cccc2c1CCCC2 225114233 YQQBGQLEKPKYBN-HXUWFJFHSA-N 395.499 4.371 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225507365 QADSQXALNBVPMQ-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257205741 BAKKCPBUAXTLPQ-GOSISDBHSA-N 382.439 4.159 0 40 GIAB CC(=O)Nc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)cc1 257247480 IZFJEOBLXCCEPQ-CQANJVQSSA-N 398.547 4.300 0 40 GIAB COC(=O)[C@H](OC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C 299817308 SUEOBRAXHJBVGY-IBGZPJMESA-N 386.492 4.361 0 40 GIAB in-vitro COc1ccc(CNC(=O)N[C@H](c2ccsc2)c2cccs2)cc1OC 390826212 FRKCHRJVLAVLDU-GOSISDBHSA-N 388.514 4.416 0 40 GIAB Cc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NC(=O)c1ccccc1 408604393 ILDXKYBKNFAFQL-UHFFFAOYSA-N 398.528 4.416 0 40 GIAB Cc1nc2ccnn2c(C)c1C(=O)N[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)C1 520832021 MWROTVGYLQVWRS-KOMQPUFPSA-N 388.393 4.041 0 40 GIAB COc1ccc([C@H](NC(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)C2CC2)cn1 529095009 TVGIJWXBDXGKAN-HXUWFJFHSA-N 395.459 4.107 0 40 GIAB O=C(c1cccc(Br)c1)N1CCC[C@H](Oc2ccncc2Cl)C1 575613496 RHYCATBEHZJUEV-AWEZNQCLSA-N 395.684 4.181 0 40 GIAB O=C(CC1CCC(C(=O)O)CC1)N[C@@H](COCc1ccccc1)c1ccccc1 584115530 LFWHBFVQNFDYBO-UDJZJCJKSA-N 395.499 4.342 0 40 GIAB Cc1c(C(=O)N2CCN[C@H](c3ccccc3Cl)C2)cccc1-c1ccccn1 585080082 AUWTXCAFUKKCCS-QFIPXVFZSA-N 391.902 4.497 0 40 GIAB Cc1sc2ncn([C@@H](C)C(=O)OCc3ccccc3Cl)c(=O)c2c1C 783683 ZEKVOGYJYOYMGE-NSHDSACASA-N 376.865 4.033 0 40 GIAB COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 976190 IQXRBUZCOLHTII-UHFFFAOYSA-N 380.853 4.016 0 40 GIAB COc1ccc(C(=O)c2sc(Nc3cccc(Cl)c3)nc2N)cc1OC 1251606 MYFGFSQAGCMQQK-UHFFFAOYSA-N 389.864 4.371 0 40 GIAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2435972 NQGVQBUWPBPKHQ-LBPRGKRZSA-N 378.407 4.250 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)s2)cc1 2623779 FDOXMAGGNKUKPO-UHFFFAOYSA-N 399.497 4.336 0 40 GIAB CC(C)CCn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc2c1=O 2651624 DQGOYOHYOQIEMB-UHFFFAOYSA-N 383.879 4.026 0 40 GIAB C[C@@H](NC(=O)c1sc2cccc(OC(F)F)c2c1Cl)[C@@H]1CCCO1 2790966 YYQPICOKVBVKLV-BDAKNGLRSA-N 375.824 4.453 0 40 GIAB Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 3076451 RZKNZOZEXXMDQB-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB COc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1 3228658 QJXFJHXZXMMIHD-UHFFFAOYSA-N 381.453 4.122 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 3324067 KLHOARKVPPPEEO-UHFFFAOYSA-N 379.416 4.081 0 40 GIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1 3380098 NYFUIOYCAKUBAJ-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3579972 DMQWSHMPRFMZOK-YPMHNXCESA-N 380.514 4.208 0 40 GIAB OC1=N[C@@H](c2cccnc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4125173 RDWVNXOKTVKTKF-LJQANCHMSA-N 376.485 4.130 0 40 GIAB Cc1csc2nc(COC(=O)c3sc4ccccc4c3Cl)cc(=O)n12 4870900 ZSEIAPFIGCNVEP-UHFFFAOYSA-N 390.873 4.290 0 40 GIAB Cc1cccc(-c2noc(CN(C(=O)COc3ccc(C)c(C)c3)C(C)C)n2)c1 4958779 IJOSVAKGSKMZIS-UHFFFAOYSA-N 393.487 4.478 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nnc3ccc(-c4ccco4)nn23)c(C)c1 5168158 WCXABUCSEAOWEA-UHFFFAOYSA-N 393.472 4.040 0 40 GIAB Cc1ccc(SCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 5191209 RDTRLDOBVOYNIJ-CYBMUJFWSA-N 388.558 4.401 0 40 GIAB COC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCC2 5191332 XRPHDISOHOFIHX-UHFFFAOYSA-N 375.515 4.453 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1F 5200060 RZFOPHCUFTUJHK-UHFFFAOYSA-N 386.320 4.073 0 40 GIAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(C(N)=O)cc1 5971901 QSWARKNCHQKLLC-GFCCVEGCSA-N 383.498 4.028 0 40 GIAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)NC(=O)N1 6046327 LJWUOVXXMFTGHL-INIZCTEOSA-N 393.340 4.111 0 40 GIAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccccc1Cl 6529831 USKLXJNIAIVXHB-UHFFFAOYSA-N 376.799 4.393 0 40 GIAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(Br)cc2)C1=O 6824688 VDZFQWNIWIULJA-QGZVFWFLSA-N 393.668 4.070 0 40 GIAB COc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)Nc3ncnn32)cc1 6947653 QZUMUSTZTZNCHW-IRXDYDNUSA-N 385.265 4.196 0 40 GIAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccccc3F)sc2n1 7604251 FAKNLYDNQKDXIH-UHFFFAOYSA-N 388.493 4.405 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 7738701 PNXSPFMDXQLMRD-KRWDZBQOSA-N 399.498 4.225 0 40 GIAB COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 7971285 BVEOXFJDSGZCDW-UHFFFAOYSA-N 386.879 4.148 0 40 GIAB COc1ccc(CN(Cn2nc(-c3ccccc3F)n(C)c2=S)C2CC2)cc1 8148352 PZLBHGKBXQKGBH-UHFFFAOYSA-N 398.507 4.388 0 40 GIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(C)(C)C 8194586 FPMUPLZBGALSLU-UHFFFAOYSA-N 396.516 4.304 0 40 GIAB CCCN(CC1CC1)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 8876561 WDNXVMXIXTUOEP-UHFFFAOYSA-N 385.485 4.113 0 40 GIAB Cc1cccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2Cl)c1 9300694 LFGVWGBMORGSTL-UHFFFAOYSA-N 395.684 4.170 0 40 GIAB O=C(Nc1cccc2ncccc12)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9314993 XJLZVMWYNXBTBA-KRWDZBQOSA-N 381.435 4.380 0 40 GIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 9665684 LEEGUUZPFOIUAL-UHFFFAOYSA-N 384.480 4.149 0 40 GIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 9686002 VPJDATQNKRDOLQ-UHFFFAOYSA-N 399.516 4.004 0 40 GIAB Cc1ccc(N(Cc2ccccc2)C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 10023769 UHJBSEVHBYUSNE-FQEVSTJZSA-N 388.467 4.170 0 40 GIAB O=c1c2ccccc2nc(SC[C@@H]2CCCO2)n1Cc1ccccc1Cl 11597248 MRBNCEULMWNYLU-HNNXBMFYSA-N 386.904 4.369 0 40 GIAB O=C(NCc1cccs1)C1(Cc2ccccc2-c2ccncc2)CCOCC1 12134129 FZFIXOWLRVSYME-UHFFFAOYSA-N 392.524 4.466 0 40 GIAB Cc1cc(NC(=O)C(C)(C)C)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442308 LJCGIDSYDLGYBM-UHFFFAOYSA-N 384.461 4.018 0 40 GIAB CCCC[C@@H](Sc1nncn1-c1ccccc1C)C(=O)Nc1cc(C)on1 12533533 AJLVIJOLLQWMEA-MRXNPFEDSA-N 385.493 4.162 0 40 GIAB CCc1ccc([C@H](C)NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12747643 PHTPSEVHRPYDPY-LAUBAEHRSA-N 394.515 4.035 0 40 GIAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(CSC(F)F)o1 12953961 CRGDSTLAXGXECH-UHFFFAOYSA-N 398.412 4.369 0 40 GIAB CCOc1ccccc1OCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 13005459 KGFIBUKQSUJNOC-UHFFFAOYSA-N 396.487 4.119 0 40 GIAB CN1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 13014383 LVMIKEYCHKECKB-UHFFFAOYSA-N 387.512 4.172 0 40 GIAB Cc1ccc(CS(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 13631857 CDODRBFLURQUGZ-UHFFFAOYSA-N 399.487 4.333 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 14159952 LKONPLBJAYLPHR-UHFFFAOYSA-N 382.813 4.317 0 40 GIAB CC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 14378663 UWFIAZHDJCKUCB-UHFFFAOYSA-N 398.418 4.251 0 40 GIAB O=C1CC[C@]2(C(=O)Nc3nc(-c4cccs4)cs3)Sc3ccccc3N12 14700773 NLPHRPQFXLMATE-GOSISDBHSA-N 399.522 4.439 0 40 GIAB Cc1ccc(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)c(C)c1 16438683 UZQLXYXEJAGYKB-LDADJPATSA-N 390.443 4.358 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1OC 16506490 QKRZUUWVKIYONG-ACCUITESSA-N 394.515 4.019 0 40 GIAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc2ccccc2c1 16545793 LBMIHSNDXUVNLY-UHFFFAOYSA-N 384.844 4.318 0 40 GIAB CC(=O)N1CC[C@H](c2nc(C)cc(NCC3(c4cccc(F)c4)CCCC3)n2)C1 19118226 LFBIWTQERYPLPX-SFHVURJKSA-N 396.510 4.184 0 40 GIAB O=C(NCc1cccs1)c1cc(C2CCN(Cc3ccccc3F)CC2)no1 19348901 PEBZQXMNCLRPMR-UHFFFAOYSA-N 399.491 4.185 0 40 GIAB Cn1nccc1CN1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1 19690295 XQRMUGNBMJEVSI-IBGZPJMESA-N 380.923 4.439 0 40 GIAB CCCN1CCc2c(sc3nc(SCC)n(-c4ccccc4)c(=O)c23)C1 19939762 QDPBQVZYINNILM-UHFFFAOYSA-N 385.558 4.327 0 40 GIAB COc1cc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2C)cc(OC)c1OC 20143259 NYEHSPGJPLTGFE-UHFFFAOYSA-N 397.427 4.025 0 40 GIAB CCCCSc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 20436698 CSNDPYIUPFTKLO-UHFFFAOYSA-N 382.485 4.204 0 40 GIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2C[C@H](C)O[C@@H](C)C2)cc1Cl 21577182 NDYYQAOEPAKUJA-AVYPCKFXSA-N 388.895 4.138 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccccn1 21893765 BWFRKGXPHPFDQP-HNNXBMFYSA-N 380.275 4.172 0 40 GIAB C[C@@H](NCCc1ccc(O)cc1)C(=O)c1ccc(OCc2ccccc2)cc1 21985149 QKVNQEPGFVLFCE-GOSISDBHSA-N 375.468 4.375 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cccc(C(F)(F)F)c1)cn2C 22237230 ANGKWQPYUHHUDS-UHFFFAOYSA-N 390.361 4.208 0 40 GIAB CSc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1 23126179 RBQFTZRDBMWBNW-UHFFFAOYSA-N 387.848 4.038 0 40 GIAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1SC(F)F 24925393 VSXXMJCBEXTFIM-GFCCVEGCSA-N 380.416 4.255 0 40 GIAB O=C(COc1ccccc1C(=O)NCCC1=CCCCC1)Nc1ccccc1F 25183525 SNYRUISOTIROON-UHFFFAOYSA-N 396.462 4.464 0 40 GIAB Cc1cc(C)c2c(C)c(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)sc2n1 25252724 DPMNTZVNVYPFOP-GOSISDBHSA-N 379.529 4.226 0 40 GIAB Cc1cccc2sc(NC(=O)COc3ccccc3Br)nc12 27756684 LSVXUFOSPSRKCJ-UHFFFAOYSA-N 377.263 4.385 0 40 GIAB CSc1ncc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)n1-c1ccccc1 27845479 BJUISPSUMWXXTK-OLZOCXBDSA-N 383.439 4.445 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cn2cc(Br)cn2)cc1 27969895 DBWUPZCCFQRKQO-UHFFFAOYSA-N 396.288 4.435 0 40 GIAB COc1ccc2nc(C)c(C(=O)Nc3ccnn3Cc3cccc(C)c3)cc2c1 30526826 DWWHKLZPWVEZNA-UHFFFAOYSA-N 386.455 4.357 0 40 GIAB COc1ccc(C(=O)CSc2nc3ccccc3n2C(F)F)c(OC)c1 31781881 WNMIUCBAUCUBMC-UHFFFAOYSA-N 378.400 4.424 0 40 GIAB CN(Cc1ccsc1)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 32414158 XSKVPMOXTZOWLO-UHFFFAOYSA-N 380.448 4.136 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@H](C)Oc3ccc(CC)cc3)no2)cc1 32624256 RJZKFBSRDREOHE-AWEZNQCLSA-N 381.432 4.104 0 40 GIAB O=C(OCc1cc(-c2ccccc2)on1)c1cccc(OC[C@@H]2CCCO2)c1 32903171 VFLKYFXHGBNXAI-FQEVSTJZSA-N 379.412 4.256 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)cc1 32910235 CKVNNOMNOMWANW-INIZCTEOSA-N 388.467 4.464 0 40 GIAB CC(=O)Nc1ncc(-c2ccc(OC(=O)COc3ccc(C)c(C)c3)cc2)s1 32915526 UORVPARAESWRLD-UHFFFAOYSA-N 396.468 4.370 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@H](c3ccccc3)C(=O)N2[C@@H]1c1ccccc1 36624799 AKVCMNUBPUVVJS-RTBURBONSA-N 392.480 4.251 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1csc(Br)c1 40112567 YKPUKPPMNYDZBP-UHFFFAOYSA-N 376.235 4.345 0 40 GIAB O=C(Cn1cnc2ccccc21)NCc1cccc(Oc2ccc(F)cc2)c1 42382884 OUDIMBUWYAFBJY-UHFFFAOYSA-N 375.403 4.284 0 40 GIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)N1CCC[C@@H]1C1CCCCC1 56680996 VBHQLFWLJBFLCR-OAQYLSRUSA-N 379.504 4.473 0 40 GIAB COc1ccc(N(C)C(=O)c2cccnc2Nc2cccc(F)c2)cc1OC 64322368 KZCCDSUVTLSULW-UHFFFAOYSA-N 381.407 4.258 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1C[C@@H]1CCCO1 67259332 NZPGTBUHJPTYQI-AWEZNQCLSA-N 388.439 4.146 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)ccc1F 67298092 PSIIFRCVYVXQMJ-NKFKGCMQSA-N 399.378 4.358 0 40 GIAB FC(F)(F)[C@@H]1CCC[C@H](NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1 69676548 MAQOTROJARLKKO-CABCVRRESA-N 381.398 4.059 0 40 GIAB Cc1ccc(C2(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)CCOCC2)cc1 72265174 HNGNIHIYWUTLMX-UHFFFAOYSA-N 393.462 4.066 0 40 GIAB CN(C)CC1CCN(c2ccc(NC(=O)c3cccc4[nH]ccc34)cc2)CC1 72310367 PNJNAUJWPFTBCF-UHFFFAOYSA-N 376.504 4.198 0 40 GIAB CN(C)c1cccc(C(=O)N[C@@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200377 XTFJTKPOVZZQTC-UYAOXDASSA-N 399.466 4.181 0 40 GIAB COc1ccc(-c2nnc(COc3c(Br)cccc3OC)o2)cc1 83952372 MRLXEDNTWNKJST-UHFFFAOYSA-N 391.221 4.095 0 40 GIAB CCOc1ccc(C2=CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1 91811101 NUIJOYYPWCGQDE-INIZCTEOSA-N 375.472 4.172 0 40 GIAB COc1ccnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 95976620 MEDGFZQGCRARTM-UHFFFAOYSA-N 396.756 4.200 0 40 GIAB O=C1C[C@@]2(CCN(C(=O)C3(c4cccs4)CCCC3)C2)Oc2ccccc21 96367385 GLXSFWDNKUARMQ-OAQYLSRUSA-N 381.497 4.196 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 102625667 NHVAZWTZMPADGY-LHSJRXKWSA-N 388.427 4.058 0 40 GIAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OC 214638831 MJKUGYFBHJVSLB-WOJGMQOQSA-N 399.468 4.257 0 40 GIAB CC(C)Oc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 219736980 MCOOFNPGVFOUNW-UHFFFAOYSA-N 392.421 4.455 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223134283 CXTLTIPNNXIDSM-FQEVSTJZSA-N 380.532 4.180 0 40 GIAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 223790255 DBDGMSIZUZIYBA-GOSISDBHSA-N 396.506 4.153 0 40 GIAB COc1ccc(NC(=S)NCCCSc2ccc(C)cc2)c(OC)c1 225586977 RRMIODZACXELOK-UHFFFAOYSA-N 376.547 4.481 0 40 GIAB COc1cc(CNC(=O)COc2cccc3c2CCCC3)ccc1OC(C)C 225652951 BGRJXIUHMOMNMN-UHFFFAOYSA-N 383.488 4.056 0 40 GIAB COc1ccc(NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 225804199 MGIOVNXQGOIPLW-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 225827166 BFHLYZGWBLQHMR-ZDUSSCGKSA-N 383.473 4.182 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C1 245238930 CQNXXURIGGLIOE-SSKFVTQDSA-N 376.537 4.281 0 40 GIAB Cc1noc(C)c1-c1cccc([C@H]2CN(Cc3ccc4cc[nH]c4c3)CCO2)n1 257233031 GNLHFIPVOBASHE-JOCHJYFZSA-N 388.471 4.408 0 40 GIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c1 408624707 RGNKGJCHYPQGMU-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 408731883 QKDHANATGIDZRC-PJYWLYPCSA-N 379.459 4.431 0 40 GIAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1O 409137763 XPOXEACHEGSJIH-XMHGGMMESA-N 383.469 4.460 0 40 GIAB Cc1cc(-c2noc(CNC3(Cc4ccc(F)cc4)CCOCC3)n2)ccc1F 550180544 ODFROVVCGVFTOH-UHFFFAOYSA-N 399.441 4.205 0 40 GIAB CCn1ncc(NC(=O)N2CCCn3c(cc4ccccc43)C2)c1C(F)(F)F 574935313 XDJIZUGACNPXOR-UHFFFAOYSA-N 391.397 4.314 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2ccsc2)cc1)c1ccccc1Cl 575610467 NNCUKKLWIXKWRJ-KRWDZBQOSA-N 393.917 4.080 0 40 GIAB Cc1nccn1CCC(=O)N1CCCCCCCc2ccccc2OCCC1 643583924 FYBJTSRESYEZBM-UHFFFAOYSA-N 383.536 4.386 0 40 GIAB C[C@@H](N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)c1ccc(C(F)F)nc1 657972644 SVYXNNUYWKQQQA-MLGOLLRUSA-N 387.409 4.082 0 40 GIAB C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccccc2)[C@@H]1CNC1CCC(F)(F)CC1 1775964055 PROKJYDOYPTZPY-KCUHQSDYSA-N 376.491 4.227 0 40 GIAB biogenic,in-vitro O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1NC1CC1 703900 QAMJXQKYSVZHQP-UHFFFAOYSA-N 380.878 4.464 0 40 GIAB CCN(CC)CCn1c(NCc2ccc(OC)cc2OC)nc2ccccc21 1278026 QPKTXCAIFDWWAY-UHFFFAOYSA-N 382.508 4.007 0 40 GIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)Oc3ccccc32)cc1 1629281 MZLRPXKKFRFKOM-FGZHOGPDSA-N 388.419 4.373 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2)N1C[C@H](O)c1ccccc1 2343899 YQUICVCDQRSOQI-SIKLNZKXSA-N 397.430 4.072 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)c1ccccc1 3386184 AASLLKIFDQVUSR-HNNXBMFYSA-N 388.423 4.085 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc3ccccc3o2)N2CCCCC2)cc1 3417580 VESPHOAVJYZIDP-HXUWFJFHSA-N 378.472 4.398 0 40 GIAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(Cl)cc1F 3450616 SYJDQYDNNAVIPW-UHFFFAOYSA-N 380.872 4.348 0 40 GIAB O=C(Cc1ccccc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 4120440 LMGOXRKXTAARCW-UHFFFAOYSA-N 378.419 4.380 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1OC 4130219 BIJXIUFGAZFREJ-OAHLLOKOSA-N 396.516 4.401 0 40 GIAB Cc1cccc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)c1C 4164075 SMOFOXXIARLIPT-UHFFFAOYSA-N 389.484 4.139 0 40 GIAB O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)c1ccc(Cl)cc1 4164252 OQLADGOCLIHJLD-UHFFFAOYSA-N 380.860 4.420 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cc4ccccc4o3)c2C)no1 4362518 HJUIWGAHHUQXSK-UHFFFAOYSA-N 378.384 4.176 0 40 GIAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(C)C2=O)cc1 4899154 XAMAGBJBSKQBOE-FBLLAGFSSA-N 398.462 4.436 0 40 GIAB COc1cccc(/C=C2/N=C(c3ccco3)OC2=O)c1OCc1ccccc1 5000792 LFIPIUSVSDZBCE-GHRIWEEISA-N 375.380 4.212 0 40 GIAB O[C@]1(C(F)(F)F)[C@@H]2CCc3ccccc3C2=NN1c1nc2ccccc2s1 5275045 IFDISTPZLASXOQ-ACJLOTCBSA-N 389.402 4.334 0 40 GIAB COc1cccc2c1O[C@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@H]21 5547595 MDWXDCLCEPLVHX-DENIHFKCSA-N 375.403 4.472 0 40 GIAB O=C(CSc1ccc(F)cc1)Nc1cccc(I)c1 6284901 FIOYLQLKVNHHID-UHFFFAOYSA-N 387.217 4.161 0 40 GIAB CC[C@H](CCNC(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1 6555352 LINSMRZNUGPRKT-QGZVFWFLSA-N 379.287 4.322 0 40 GIAB NC(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1Cl 6589821 MYYJMHWYDLFRDY-UHFFFAOYSA-N 378.284 4.424 0 40 GIAB Cc1n[nH]c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)S[C@H](C)C(=O)N2 6678672 KPGHTTADVZYSAZ-AUUYWEPGSA-N 379.485 4.460 0 40 GIAB O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)cs1 6680763 CFIJPMITCGDMLV-UHFFFAOYSA-N 398.937 4.219 0 40 GIAB Cc1c(CC(=O)NCC(C)C)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 6759092 UMJGAPXIYSOLIH-UHFFFAOYSA-N 397.515 4.444 0 40 GIAB Cc1ccc2cccc(NC(=O)c3cccc(I)c3)c2n1 7388871 GRXNUWDJGSSYGI-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1CCc1cccs1 7495355 DIUVGCQZDCIXMH-UHFFFAOYSA-N 397.525 4.063 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 8040758 DKSREGHTBBBZIX-CQSZACIVSA-N 391.464 4.349 0 40 GIAB CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)NCc1ccc(F)cc1 8300806 JNVDSXVHTIIELK-OALUTQOASA-N 397.494 4.412 0 40 GIAB biogenic,in-vitro CCn1c(SCc2nc(-c3cccc(OC)c3)no2)nnc1-c1ccoc1C 8752455 FHUWTOLNERJYLL-UHFFFAOYSA-N 397.460 4.217 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2 9038426 HCYVDEBMQWZKDG-UHFFFAOYSA-N 388.442 4.205 0 40 GIAB CC(C)CNC(=O)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101560 LFOUVBOILXKDAD-UHFFFAOYSA-N 399.441 4.174 0 40 GIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 9419212 SRHWHHYZFHRECE-CYBMUJFWSA-N 381.407 4.161 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(F)c1 9594345 FOXAJSWBHYLFHJ-UHFFFAOYSA-N 392.406 4.113 0 40 GIAB CN(CCCC(=O)Nc1ccccc1C(C)(C)C)S(=O)(=O)c1cccs1 11429750 CZEZPYAJTFPJEX-UHFFFAOYSA-N 394.562 4.085 0 40 GIAB O=C(c1cc(=O)c(OCc2ccc(Cl)cc2)co1)N1CCc2ccccc2C1 11856646 DBXFGQISMNUFDR-UHFFFAOYSA-N 395.842 4.071 0 40 GIAB CC(C)COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 11915540 OLSSEDAVYHMNDF-CQSZACIVSA-N 399.422 4.317 0 40 GIAB COc1ccccc1NC(=O)N(C)[C@H](c1ccc(Cl)cc1)c1nccn1C 12520413 GXGKLNKTAAYHQV-GOSISDBHSA-N 384.867 4.335 0 40 GIAB Cc1cccc(C(=O)NCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)c1 12787283 OPTVNKWJKMVZFN-UHFFFAOYSA-N 396.874 4.297 0 40 GIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccccc1Br 12886997 FATDHQGLHDKRHP-UHFFFAOYSA-N 378.251 4.132 0 40 GIAB CC(C)c1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 12974132 QVQQCSUEOOJGER-UHFFFAOYSA-N 395.528 4.489 0 40 GIAB CSCC[C@H](NC(=O)COc1cc(C)ccc1C)c1nc2ccccc2[nH]1 13042951 CDWAZBDGAGHZBK-SFHVURJKSA-N 383.517 4.169 0 40 GIAB Cc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1 13132229 ZWZHVOSAQGISRG-HZPDHXFCSA-N 384.281 4.078 0 40 GIAB C[C@@H](Cc1ccco1)NC(=O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O 13655828 CTKSLDPNBXVRLB-INIZCTEOSA-N 397.471 4.074 0 40 GIAB C[C@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCc1cccs1 14182903 UEEBWICYFXHKRB-INIZCTEOSA-N 379.481 4.105 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)NCCc3ccccc3C)c2Cl)cc1 14227612 KSVSSDWSEAABMD-UHFFFAOYSA-N 381.907 4.483 0 40 GIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c12 14898996 ZRJKJZXVFDWNFL-UHFFFAOYSA-N 388.515 4.249 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3ccc(F)c(F)c3F)cs2)cc1OC 18945099 BJRRAMZBJOGTCU-UHFFFAOYSA-N 394.374 4.497 0 40 GIAB CC(C)(C)OC(=O)N[C@H](Cc1cc(O)nc(-c2cccnc2)n1)c1ccccc1 19083255 UQUNMUCOCYKOTL-GOSISDBHSA-N 392.459 4.053 0 40 GIAB Cc1cccc2[nH]c(C(=O)NCCn3cc(-c4ccncc4)c(C4CC4)n3)cc12 19236684 IRWCTBKKNOLJLL-UHFFFAOYSA-N 385.471 4.042 0 40 GIAB Clc1ccc(CN2CCc3nc([C@@H]4CCCCN4)ncc3C2)cc1Cl 19292961 AAMOVCXEPQEXBR-SFHVURJKSA-N 377.319 4.156 0 40 GIAB O=C(CS(=O)(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 19645829 JOFXMZZCOAAWJR-UHFFFAOYSA-N 392.691 4.200 0 40 GIAB O=C(c1c[nH]c2ccc(F)cc2c1=O)N(Cc1ccccn1)C1CCCCC1 19716796 WHTPKVMGTBXOIQ-UHFFFAOYSA-N 379.435 4.037 0 40 GIAB COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20615532 NHMJAPUXTIRRFX-UHFFFAOYSA-N 377.416 4.014 0 40 GIAB O[C@@]1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2 22407971 MEWBZCGDJPBOMN-HXUWFJFHSA-N 386.313 4.099 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)N1CCC(c2nc3ccccc3s2)CC1 23828791 RSRUCDQHADDXMP-HNNXBMFYSA-N 397.548 4.280 0 40 GIAB O=C(NCc1cccc(Cn2ccnc2)c1)c1cc(C2CC2)nc2ccccc12 24749085 VNEVIOALNJPOOC-UHFFFAOYSA-N 382.467 4.287 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1 25318284 PWTKSLWHMGSIOB-UHFFFAOYSA-N 398.528 4.265 0 40 GIAB Cc1noc2ncc(C(=O)N3CCc4sccc4[C@@H]3c3ccccc3)cc12 25904067 RLLJIHJNMWGXFU-IBGZPJMESA-N 375.453 4.381 0 40 GIAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1coc2cc(C)c(C)cc12 29236007 NXNJAGFIEDTNJY-UHFFFAOYSA-N 394.471 4.088 0 40 GIAB C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1cccc(Cl)c1Cl 29505578 LNNOOWBIADOUEO-GCZGRYASSA-N 391.298 4.170 0 40 GIAB COc1cc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)c(OC)cc1Cl 30020592 LNWQNADCUOCMAY-UHFFFAOYSA-N 379.888 4.008 0 40 GIAB Cc1cc(F)c2c(c1)CCCN2CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 30153330 FXZHHYHVTMZTTC-UHFFFAOYSA-N 392.478 4.328 0 40 GIAB Cc1nc(N2CCC[C@@H](c3nncn3C)C2)c2c(-c3cccs3)csc2n1 31653377 FQMMYGUBKZAXKB-CYBMUJFWSA-N 396.545 4.241 0 40 GIAB CC[C@H](C(=O)NCCCCN1CCN(c2cccc(C)c2)CC1)c1ccccc1 32066295 FRAMBBIAUKELHB-DEOSSOPVSA-N 393.575 4.207 0 40 GIAB O=S(=O)(NCc1ccc(COCc2ccccc2)cc1)c1cccc(F)c1 32441729 PTCQRAOYGDTPAK-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB COC(=O)c1sccc1NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 32768231 YKNMYRJCDXUWJR-UHFFFAOYSA-N 376.434 4.134 0 40 GIAB Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N[C@H](C)c3ccccc3)cs2)cc1 32801500 FBMIIBIIZUKJJG-JWIGPWBQSA-N 398.553 4.245 0 40 GIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc3ccccc3c2c1 32854845 ORVIBKREOSWVHX-UHFFFAOYSA-N 387.438 4.235 0 40 GIAB CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2F)c1 32930058 VGVQCTVRGCWGFR-UHFFFAOYSA-N 384.432 4.117 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCCN1C[C@@H](C)C[C@H](C)C1 38783437 RJKRJCCYEZXSMZ-IPJJNNNSSA-N 382.548 4.481 0 40 GIAB COc1cc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OCCC(C)C 40112704 PUBSOQPONNAVKZ-UHFFFAOYSA-N 386.492 4.198 0 40 GIAB O=C(NCC1CCCCC1)c1nn(-c2ccccc2F)cc1Br 40115097 WHDDFFLWLFDHIO-UHFFFAOYSA-N 380.261 4.084 0 40 GIAB Cc1nc2ccc(NC(=O)Cc3csc(Cc4ccccn4)n3)cc2s1 40128925 JZIXPWKXJXGCPC-UHFFFAOYSA-N 380.498 4.228 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCCSc1ccccc1 40131289 JNHRRFAIJPCNEI-UHFFFAOYSA-N 383.492 4.079 0 40 GIAB COc1cc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)ccc1O 40312449 FPHAQLUEDSLZSC-CQSZACIVSA-N 378.384 4.013 0 40 GIAB biogenic CN(c1ccccc1)c1ccccc1NC(=O)CCS(=O)(=O)C1CCCC1 44571378 HZIUWWXRSNKAJU-UHFFFAOYSA-N 386.517 4.141 0 40 GIAB CN(CCCNC(=O)N[C@H]1CCSc2ccc(Cl)cc21)CC(F)(F)F 45270676 NYEMZEFYOHBUJE-ZDUSSCGKSA-N 395.878 4.060 0 40 GIAB O=C(Nc1nnc(-c2ccccn2)s1)c1ccc(Oc2ccccc2)nc1 46760067 BUZZKLHNSVHDDP-UHFFFAOYSA-N 375.413 4.040 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)Cc3nc4nc(C)cc(C)n4n3)cc2)c1 48374092 ZWRVZYDJVQQLKO-UHFFFAOYSA-N 387.443 4.023 0 40 GIAB CCc1ccc2c(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(=O)oc2c1 57457210 FMOYXLYYMDPDTG-FQEVSTJZSA-N 391.467 4.464 0 40 GIAB Cc1ccc(C)c(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)c1 57528140 MXMDEHVTJMCGEU-UHFFFAOYSA-N 395.890 4.436 0 40 GIAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1nccs1 59271814 KGBOJMYYGVNJKJ-UHFFFAOYSA-N 387.273 4.231 0 40 GIAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)c(F)c1 67298097 KXRNDSFZYSVLSW-NKFKGCMQSA-N 399.378 4.358 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)c(F)c1 67299245 ITUYGVDBLGIBOG-DAFNUICNSA-N 396.349 4.172 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 72357938 PNSFJDPSNBHCPY-JOCHJYFZSA-N 375.447 4.113 0 40 GIAB CCOC(=O)c1cc(C)cc(Br)c1NC(=O)c1c(F)cccc1F 79015481 VZAUNIMGZTXGNE-UHFFFAOYSA-N 398.203 4.465 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)c1 79493866 LKBNBVIHABSTMA-UHFFFAOYSA-N 399.472 4.248 0 40 GIAB O=C(c1cc2cccc(F)c2o1)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 89851305 HWNNYDNLPYLAKA-INIZCTEOSA-N 376.391 4.334 0 40 GIAB O=C(CCNc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(O)cc1F 96004246 WPJGEGJJVIDUHS-UHFFFAOYSA-N 377.725 4.039 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccccc2)no1)NCc1ccc(Cl)cc1 98211352 XWIYBVNRLRAKJO-UHFFFAOYSA-N 392.846 4.175 0 40 GIAB CCOc1ccccc1N1C(=O)C[C@H](Nc2ccc(Cl)cc2Cl)C1=O 101276201 QJIRJKOQMBGQHD-AWEZNQCLSA-N 379.243 4.136 0 40 GIAB CCOc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 104529328 MJBRZGAITNOOJY-SFHVURJKSA-N 397.276 4.495 0 40 GIAB CCOC(=O)c1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1 108925534 LJAQVUMYDPOFTE-APSNUPSMSA-N 391.757 4.139 0 40 GIAB COc1cc(CNC(=O)[C@@H](C)Oc2ccccc2Cl)ccc1OC(C)C 219052884 KGZMHWHPDVDARM-CQSZACIVSA-N 377.868 4.220 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219599303 YFBZXKUUNCRLMU-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220356102 BIVOUSIKJJIJBQ-CQSZACIVSA-N 394.924 4.004 0 40 GIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 222980189 IFIPHFWHJIYYIH-LEWJYISDSA-N 391.544 4.099 0 40 GIAB COc1cccc(OCCNC(=O)CC(c2ccccc2)c2ccccc2)c1 224315555 FIUBVMXGBSBOSF-UHFFFAOYSA-N 375.468 4.412 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 224320995 PNLNQSZMQIGKQS-JKSUJKDBSA-N 383.488 4.227 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224763429 YVRBNQOERFNRDG-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1Cl 224948657 JRKNXNITWHJEIO-ROUUACIJSA-N 384.892 4.249 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225238139 MGXHHOOLAYBCIA-ZWKOTPCHSA-N 384.495 4.009 0 40 GIAB CNc1ncccc1CN1CCCC[C@H]1c1cc(C)nc(-c2c(C)noc2C)n1 257271909 NAHUWGBOKUHUQV-IBGZPJMESA-N 392.507 4.221 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1F 408694360 JNTFZOHPBHPLII-UHFFFAOYSA-N 394.649 4.051 0 40 GIAB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409247753 NQGDQQLZDLKGIR-XMHGGMMESA-N 383.469 4.338 0 40 GIAB CC(C)N(C(=O)c1ccc(-n2cccn2)c(F)c1)[C@@H]1CCCc2cccnc21 585079992 KUZLLRKRQDIEPZ-HXUWFJFHSA-N 378.451 4.335 0 40 GIAB CC(C)Oc1ccc(CNC(=O)c2cn(C)nc2C2CC2)c(C(F)(F)F)c1 585085246 RWEZZNDBMIZTBP-UHFFFAOYSA-N 381.398 4.034 0 40 GIAB Cc1ccncc1CC(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 665908338 QDMVHYJYQPOGSK-UHFFFAOYSA-N 395.894 4.210 0 40 GIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCC3(c4ccccn4)CC3)c12 670217643 PNTWJMYMTYHNSP-UHFFFAOYSA-N 384.439 4.055 0 40 GIAB O=C(Nc1cccc(Cl)c1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1 1888913544 YKPZFVUUZNPGJH-UHFFFAOYSA-N 396.882 4.067 0 40 GIAB CCOC(=O)c1sc(NC(=O)C2CCCC2)c(C(=O)OC(C)(C)C)c1C 669012 YXLLAVQWEZNUSZ-UHFFFAOYSA-N 381.494 4.317 0 40 GIAB CC[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Cl)cc1 815663 YXAQXQPPYHPYME-OAHLLOKOSA-N 387.896 4.040 0 40 GIAB COc1ccc2c(c1)SC1=N[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N12 974842 KIEBVYWZYGYIFV-QGZVFWFLSA-N 393.390 4.410 0 40 GIAB CCCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3ccc(C)cc3nc21 2444157 RSORHZVBTDBILO-UHFFFAOYSA-N 388.471 4.493 0 40 GIAB Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 2636769 XQABODGEAVPZEA-IBGZPJMESA-N 386.492 4.087 0 40 GIAB COC(=O)c1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 2658844 NSIVWTFDYVEUKO-LLVKDONJSA-N 382.243 4.494 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2)cc1 3065189 UFRKGUADAJIEPH-UHFFFAOYSA-N 376.412 4.208 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3SC)o2)cc1 3459126 IETKFIFLAVCXOI-UHFFFAOYSA-N 387.486 4.198 0 40 GIAB COCCN(C(=O)c1ccccc1F)c1nc(-c2ccc(OC)cc2)cs1 4169369 GPFYXOHMIBCFLM-UHFFFAOYSA-N 386.448 4.251 0 40 GIAB COC(=O)C(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)C(F)(F)F 4593629 WBJZQMAPTLCCRE-UHFFFAOYSA-N 382.378 4.353 0 40 GIAB COCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(C)cc1 4861251 NLAQFIVAPUZCSM-UHFFFAOYSA-N 393.487 4.134 0 40 GIAB COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)no2)c1 4880799 QUCIEMNXOZPOME-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 5127022 ROEJYXRMUSXTBC-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1N1CCCCS1(=O)=O 5439666 VUBLPFBLHPCSLS-UHFFFAOYSA-N 392.908 4.139 0 40 GIAB CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C 5466470 RVAPNDUMNSVSIW-UHFFFAOYSA-N 375.445 4.341 0 40 GIAB COc1ccc(NC(=S)N2CCC[C@H](c3nc4ccc(C)cc4[nH]3)C2)cc1 5988522 SRASRZNSYKICLD-HNNXBMFYSA-N 380.517 4.456 0 40 GIAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(F)cc1F 6551383 MCCNEYULISEELE-UHFFFAOYSA-N 380.394 4.190 0 40 GIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC1 6932036 KZQJRTODKNGHNR-HNNXBMFYSA-N 393.314 4.418 0 40 GIAB Cc1nc2scc(C)n2c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccco1 7043630 UVPMEDYPVNUOLK-GOSISDBHSA-N 378.457 4.372 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)c1 7236853 QPERQYFNMZHITK-OAHLLOKOSA-N 381.501 4.405 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2O1 7453610 DNFZDOCAVUNNBS-UHFFFAOYSA-N 381.350 4.316 0 40 GIAB COc1cccc(-n2ccnc2SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1 8344349 KGPCRJQZSYTMCI-DLBZAZTESA-N 385.533 4.012 0 40 GIAB CC(C)n1ncc2c(C(=O)Nc3ccnn3C3CCCC3)cc(C3CC3)nc21 8345417 TZXQOHQZVKFOKC-UHFFFAOYSA-N 378.480 4.454 0 40 GIAB Cc1cc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)nn1C 9122209 ZHPWLIMVOVGINS-UHFFFAOYSA-N 398.438 4.463 0 40 GIAB O=C(NCc1ccccc1Cn1cccn1)C1c2ccccc2Oc2ccccc21 10234950 UQKMXZUPUFLTJU-UHFFFAOYSA-N 395.462 4.485 0 40 GIAB CCCC1=C(C(=O)OC)[C@H](c2cccc(C#N)c2)NC(=S)N1c1ccccc1 10351392 PLTRQZHYZXCJMD-FQEVSTJZSA-N 391.496 4.221 0 40 GIAB O=C(NCc1csc(-c2ccccc2)n1)c1ccc(NC(=O)C2CC2)s1 10894222 AILCTLUAQUQVOH-UHFFFAOYSA-N 383.498 4.150 0 40 GIAB COc1ccc(Cn2c([C@H](C)NC(=O)c3ccco3)nc3ccccc32)cc1 11692466 ZJVXKHZEDBKATC-HNNXBMFYSA-N 375.428 4.177 0 40 GIAB CCOc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)C[C@H](C)N4C(C)=O)c(C)c2c1 12204599 RYBXIDAMWDJRSE-ZDUSSCGKSA-N 391.471 4.425 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 12802302 OXONPCUDLKCLHG-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB Cc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c2cnn(C(C)C)c2n1 12811031 LKZXAWNWYRWFMQ-UHFFFAOYSA-N 376.382 4.269 0 40 GIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 12811424 NOLBBTGHSFZHMT-QFIPXVFZSA-N 394.858 4.339 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@H](c2ccc(F)cc2)C(C)C)c(C)n1 12853438 HJTGTZLYDGITQA-IBGZPJMESA-N 375.513 4.401 0 40 GIAB CC(=O)Nc1cccc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2Cl)c1 12864626 BJKPLIOKRMIXLT-LLVKDONJSA-N 380.275 4.241 0 40 GIAB Cc1c(NC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 12920275 JJLLVDVTQTZONY-UHFFFAOYSA-N 398.466 4.162 0 40 GIAB Cc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1Cl 12990276 IXXBQLNETADQEK-UHFFFAOYSA-N 397.862 4.463 0 40 GIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(F)c(Cl)c3)c(=O)oc2c1 12995561 UMIKITXBCYVECU-UHFFFAOYSA-N 389.810 4.474 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2C)c1 14117115 OCWGLLWHRFIWMY-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB Cn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 14713319 QXLUZOOFYREROU-UHFFFAOYSA-N 379.894 4.026 0 40 GIAB COc1cc2cc(C3CCN(C(=O)c4cc(C5CC5)n[nH]4)CC3)ncc2cc1C 19127183 MYHQTAOPZHKYFK-UHFFFAOYSA-N 390.487 4.172 0 40 GIAB Cc1c(CN2CCO[C@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cnn1C 19692593 HQLFRZDXRSDPTD-NRFANRHFSA-N 382.895 4.017 0 40 GIAB O=C(NCCCN1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 20495863 YWOAILUPWKPHBD-UHFFFAOYSA-N 398.572 4.464 0 40 GIAB Cc1c(Cl)cccc1-n1ncc2c1N=C(O)C[C@]21C(=O)N(C)c2ccccc21 20733257 GONFLCKBDMPYHO-OAQYLSRUSA-N 392.846 4.088 0 40 GIAB CCC[C@@](O)(c1ccc(OCC)cc1)[C@H](CN1CCOCC1)c1ccccc1 20756605 QLTPDCKWJYRDBA-DNQXCXABSA-N 383.532 4.189 0 40 GIAB COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccccc1F 22075278 NIOXKXJTPILQRN-NRFANRHFSA-N 381.447 4.237 0 40 GIAB COCc1c(C(=O)NCCc2nc3ccccc3[nH]2)sc2cccc(F)c12 22370606 FEAUHZQLXQIHED-UHFFFAOYSA-N 383.448 4.036 0 40 GIAB C[C@@H]1CCCC[C@H]1N/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21 25227682 PTSJWDACVCTRIA-RRJFXNJISA-N 395.890 4.431 0 40 GIAB Cc1ccc([C@@H](CNC(=O)CCc2ccc(C(C)(C)C)cc2)N2CCOCC2)o1 25398865 POJKIDLRVPQKKK-OAQYLSRUSA-N 398.547 4.008 0 40 GIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCc1ccc(N(C)C)cc1 29976057 YGJQEYDUDASGED-UHFFFAOYSA-N 396.922 4.263 0 40 GIAB O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 30580985 IZCUBZRGLGPBRX-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COc1cc(CN(C)C(=O)c2sccc2-n2cccc2)ccc1OC(F)F 36701105 SOCQDOJRHIUZAA-UHFFFAOYSA-N 392.427 4.421 0 40 GIAB Cc1cc(C(=O)N[C@H](C)CCc2ccco2)c2cnn(Cc3cccs3)c2n1 39555183 GZGIKPAQYMXRPW-CQSZACIVSA-N 394.500 4.194 0 40 GIAB C[C@@](Cc1nc2ccccc2s1)(C(=O)Nc1nncs1)c1ccccc1 40024443 SBRQAOZZHSBBQI-IBGZPJMESA-N 380.498 4.287 0 40 GIAB Cc1nc(CSc2ccccc2C(=O)N(C)CCOc2ccccc2C)no1 40051486 YXIWODUYZOJWOX-UHFFFAOYSA-N 397.500 4.130 0 40 GIAB Cc1ccc(NC(=O)NCc2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)c(C)c1 40095383 XKIQETHUEHXEKG-KDURUIRLSA-N 381.520 4.234 0 40 GIAB Cc1ccc(/C=C/C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1 40106699 ZFCJJFOPGVBLDM-FNORWQNLSA-N 395.450 4.269 0 40 GIAB C[C@@H](Cc1ccco1)NC(=O)CCn1ccc2c(Br)cccc21 40266611 GIDUKPJYFVMDTJ-ZDUSSCGKSA-N 375.266 4.134 0 40 GIAB CCCCC(=O)NC1CCN(C(=O)[C@@H](Oc2ccccc2)c2ccccc2)CC1 44740983 DPLQOPLYIVAGDA-QHCPKHFHSA-N 394.515 4.104 0 40 GIAB COc1cc(CO)cc(Br)c1OCc1c(F)cccc1Cl 49345592 JLZQUMXPSPDRKV-UHFFFAOYSA-N 375.621 4.322 0 40 GIAB Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cnc(-c2ccccc2)nc1 67869564 VONZLKZWSPREHC-UHFFFAOYSA-N 383.411 4.287 0 40 GIAB Cc1cccc(Nc2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)n1 72383448 FXJQECHFBNBDIX-UHFFFAOYSA-N 383.496 4.113 0 40 GIAB COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc1OC(C)C 85412518 TZKHOTKETVOOSO-QGZVFWFLSA-N 375.494 4.439 0 40 GIAB CC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 95960498 OQHZPFCMQCAUGM-UHFFFAOYSA-N 393.830 4.442 0 40 GIAB c1ccc2oc(-c3nnc4sc(-c5ccc6c(c5)OCCO6)nn34)cc2c1 96193992 IWWBAMIGBZGDOV-UHFFFAOYSA-N 376.397 4.037 0 40 GIAB CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2Sc2ncccc21 96230807 JWMANTNUHWPHBA-UHFFFAOYSA-N 379.416 4.214 0 40 GIAB CCc1ccc(NC(=S)N2[C@@H]3CCC[C@@H]2CC(NC(=O)C(C)(C)C)C3)cc1 100426936 XWUUXNSSNVGYEJ-RTBURBONSA-N 387.593 4.494 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1 102083547 LJWMWFVWNMTXTO-IRXDYDNUSA-N 395.842 4.057 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCc1nc(-c2ccccc2)no1 219341541 XASRQRYQPRQAAM-IBGZPJMESA-N 387.439 4.364 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 222449090 SFKHPAGNFFJFMK-JOCHJYFZSA-N 380.532 4.178 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(C)n(CCOC)c3C)N21 222694057 RFEGYSZMCYBGIJ-NSISKUIASA-N 384.549 4.126 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCCCN1CCCc2ccccc21 222803901 SASBFZIVTFOOKD-UHFFFAOYSA-N 380.532 4.322 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(Cc2ccccc2)CC1 223012489 AOVWVSHUFYIVRE-NRFANRHFSA-N 386.923 4.150 0 40 GIAB COCc1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC 224403881 KPBZCBBNXSJKNM-UHFFFAOYSA-N 385.441 4.095 0 40 GIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSC(C)(C)C)cc1 224726488 GKGMSIHWZWFEHU-JXAWBTAJSA-N 386.517 4.007 0 40 GIAB CC(C)(C)c1ccccc1OCC(=O)NCC1(c2ccccc2)CCOCC1 225380724 DIKXHFYIKRSVSG-UHFFFAOYSA-N 381.516 4.228 0 40 GIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSc1ccccc1 225423692 FVLINVHRPWPSTA-NRFANRHFSA-N 398.572 4.155 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCCN2CCCCC2)cc1)C1CC1 225672631 PNTZSPCSOVYPLJ-HSZRJFAPSA-N 388.552 4.475 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c1 225679123 NSUHNLCJNNYFSZ-KRWDZBQOSA-N 384.501 4.370 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCC[C@@H](C)C2)cc1 225692804 GEKFLSCAGRMPAL-GCJKJVERSA-N 376.541 4.331 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1ccc2cc(OC)ccc2c1 225814068 CGGKDCXPUFZDJI-JOCHJYFZSA-N 397.496 4.213 0 40 GIAB CCCO[C@]1(C(=O)Nc2ccc(OC)c(C(=O)OCC)c2)CCC[C@H](C)C1 225853856 GAKAKFWPUDKLNO-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB COc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C43CC3)n2)cc1OC 248133210 LLPPSTWOHUYHLD-QLFBSQMISA-N 382.485 4.368 0 40 GIAB CCOC(=O)c1sc(NC(=O)c2ccco2)c(C(=O)Nc2ccccc2)c1C 409118756 NZVRWRLAPUWMCH-UHFFFAOYSA-N 398.440 4.331 0 40 GIAB O=C1C[C@@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730162 XVMWSEZHCZUVDK-HNNXBMFYSA-N 385.375 4.002 0 40 GIAB biogenic Cn1cc(NC(=O)N2C[C@@H](c3ccccc3)C3(CCC3)C2)c(C(F)(F)F)n1 561127520 HTJARIVRXQPXKU-AWEZNQCLSA-N 378.398 4.241 0 40 GIAB Cc1noc([C@H]2CCN(C(=O)Nc3ccc(-c4ccc(Cl)s4)nc3)C2)n1 571544032 CJRYZMVPDJPTMT-NSHDSACASA-N 389.868 4.176 0 40 GIAB CS(=O)(=O)Cc1cccc(NC(=O)N2C[C@H](c3ccccc3)C3(CCC3)C2)c1 578488091 ITGCFGVMGPHMPG-HXUWFJFHSA-N 398.528 4.033 0 40 GIAB CC(C)(Cc1nc(-c2ccc(OCCN3CCCC3)cc2)no1)C(F)(F)F 585084263 UJHPVYYQGFDWLZ-UHFFFAOYSA-N 383.414 4.342 0 40 GIAB Cc1ccc2c(c1)nc(CNC1CCC(O)(c3cccc(Cl)c3)CC1)n2C 1615583666 IZMVVHMHLDNGFP-UHFFFAOYSA-N 383.923 4.455 0 40 GIAB CN(CC1CCN(c2ccnc(C3CC3)n2)CC1)c1cc(C(F)(F)F)ccn1 1888854633 JZHDMOVXWMOUHN-UHFFFAOYSA-N 391.441 4.121 0 40 GIAB Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 704048 JUPWWSUMVQKLRG-HXUWFJFHSA-N 386.407 4.456 0 40 GIAB COc1ccccc1CCN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O 783527 DFVZPTIEAIRICM-DENIHFKCSA-N 388.577 4.010 0 40 GIAB CCN(C(=O)c1cccc(OC)c1OC)c1nnc(-c2ccccc2C)s1 1345267 GZQXIBUWLSRNCX-UHFFFAOYSA-N 383.473 4.197 0 40 GIAB O=C(O[C@@H](C(=O)NCc1ccco1)c1ccc(Cl)cc1)c1cccs1 1381232 IMKQJKRVZIUETI-MRXNPFEDSA-N 375.833 4.209 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(C)cc1 4814798 GTISFFNJXGWCFM-ZDUSSCGKSA-N 387.534 4.158 0 40 GIAB CCOC(=O)n1nc(C(=O)NC2(c3ccc(F)cc3)CCCC2)c2c1CCCC2 5016799 WRSIHPALOWXPAK-UHFFFAOYSA-N 399.466 4.105 0 40 GIAB O=C(Nc1ccccc1I)c1csc2c1CCCC2 5032559 JNWOCAAKEJDJKA-UHFFFAOYSA-N 383.254 4.484 0 40 GIAB CCN1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 5478364 MELPJFLPELMAHW-OAQYLSRUSA-N 379.479 4.490 0 40 GIAB COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1Br 5722009 FNHNRCUJHUNZIF-UHFFFAOYSA-N 390.277 4.063 0 40 GIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)c3ccccc3)cc2)cc1 6552407 ZSOJDJDSCSXNLW-UHFFFAOYSA-N 389.455 4.022 0 40 GIAB COc1ccccc1-c1nc2c3c(C)c(C)n(Cc4ccccc4)c3ncn2n1 6759887 OMFNPXSBVZFURF-UHFFFAOYSA-N 383.455 4.420 0 40 GIAB Cc1cc2oc(=O)cc(C)c2cc1OCC(=O)c1ccc(Br)cc1 6796964 FQBUSCDTIOXEHF-UHFFFAOYSA-N 387.229 4.434 0 40 GIAB CN1CCCN(C(=O)c2cccc(Cl)c2Cl)c2nc3ccccc3nc21 7001611 RLQXTDRTBXAFPA-UHFFFAOYSA-N 387.270 4.423 0 40 GIAB Cc1cc(=O)c(C(=O)Nc2ccccc2Cc2ccccc2)nn1-c1ccccc1 7435631 AJLJCKMVPPMFFZ-UHFFFAOYSA-N 395.462 4.384 0 40 GIAB CCc1ccc(CN(C)CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 7790507 BONGZHCUXHTNHA-UHFFFAOYSA-N 376.504 4.122 0 40 GIAB COc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc2c1OCCO2 7910907 OCYVFKYREDVPGW-UHFFFAOYSA-N 391.423 4.298 0 40 GIAB O=C(Nc1ccc(Br)cc1)c1cc(=O)c2cc(Cl)ccc2o1 7914158 NVPVSKMZKPYBSH-UHFFFAOYSA-N 378.609 4.461 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3)CC2=O)c(C)c1 7928044 TUPUWVPYKPFXSF-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB O=C(NCc1cn2ccccc2n1)c1ccccc1OCc1ccc(Cl)cc1 7946211 ZGNXMQKXSRXNOC-UHFFFAOYSA-N 391.858 4.497 0 40 GIAB CC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n(C)c1 8414631 DXXSJHVIFWOFDI-MRXNPFEDSA-N 390.439 4.079 0 40 GIAB COc1cc(OC)c(C(=S)N2CCC(Cc3ccccc3)CC2)cc1OC 9189181 LTYSCEQVVBXFIZ-UHFFFAOYSA-N 385.529 4.343 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)N(C1=N[C@H](C)CS1)c1ccc(Cl)cc1 9748641 IHFIIADCPSUMCR-BZYZDCJZSA-N 388.924 4.228 0 40 GIAB O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)NCCC2=CCCCC2)cs1 9818401 GOUBREIAZNVWPV-VAWYXSNFSA-N 395.528 4.344 0 40 GIAB CCn1nnc2cc(C(=O)N[C@H](c3ccc(F)cc3)c3cccs3)ccc21 9899908 FAHXYJZKRHCGOX-LJQANCHMSA-N 380.448 4.171 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 10127801 MXUYAQYWLFHHRW-QSFXBCCZSA-N 399.535 4.299 0 40 GIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc3c2CCCC3)CC1 12771436 OQRHHSNCXPCNMT-UHFFFAOYSA-N 376.500 4.365 0 40 GIAB O=C(COc1cccc(F)c1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12781339 DVAZJKARQOPWDV-UHFFFAOYSA-N 396.340 4.211 0 40 GIAB Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)Nc1cccc(Cl)c1C 13707247 PCVJWMRCLYTKCW-UHFFFAOYSA-N 377.231 4.262 0 40 GIAB C[C@H]1CN(C(=O)c2ccc(Cl)cc2)[C@H](C)CN1C(=O)c1ccc(Cl)cc1 13967695 LWYMDXFBQHMGLW-OKILXGFUSA-N 391.298 4.369 0 40 GIAB COc1ccccc1[C@@H](C)NCC(=O)Nc1ccc(C)c(Br)c1 14125596 DJONXJGUIDLXBR-CYBMUJFWSA-N 377.282 4.055 0 40 GIAB CC(C)(C)c1cc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)on1 15450171 HOEUCFILMRFMFQ-UHFFFAOYSA-N 398.532 4.400 0 40 GIAB O=C(CCCc1nc2ccccc2s1)Nc1cccc(C(=O)NC2CC2)c1 15590323 UVFUGASRZLVQBW-UHFFFAOYSA-N 379.485 4.150 0 40 GIAB CCOc1ccccc1[C@@H]1SCC(=O)N1c1nc2ccc(OC)cc2s1 17198294 BJQBXEUNVAFLAV-SFHVURJKSA-N 386.498 4.482 0 40 GIAB CCN(CC)c1nc(Nc2ccc(OC)cc2)c2cnn(-c3ccccc3)c2n1 17288106 WQNDMBXRSPUPST-UHFFFAOYSA-N 388.475 4.414 0 40 GIAB O=C(COc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Cl)cc1 18241744 OYAGMLKRHLMQBW-KDURUIRLSA-N 395.842 4.057 0 40 GIAB O=C(c1cc([C@H]2CCCN(Cc3cccc4ccccc34)C2)no1)N1CCCC1 19376378 LBPXTVTZIIIFFX-FQEVSTJZSA-N 389.499 4.443 0 40 GIAB CCC(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NC(C)C)C1 19498480 PTHIFJFAHVNLIC-QFIPXVFZSA-N 384.545 4.111 0 40 GIAB O=C(Cc1cccc2cccnc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 19716237 KPNFWRHYQAFTKL-FQEVSTJZSA-N 388.467 4.302 0 40 GIAB CC(C)C(=O)N1CCC([C@@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1 19745026 WXQDNOZVXUIQOF-XMMPIXPASA-N 384.564 4.143 0 40 GIAB Cc1oc2cc(OCCN3CCOCC3)ccc2c(=O)c1-c1ccc(Cl)cc1 20591309 KFLGVVSGCJPUMP-UHFFFAOYSA-N 399.874 4.133 0 40 GIAB biogenic Cc1ccc([C@@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCC2)cc1 21805546 MICKNMLAWFBBIN-GOSISDBHSA-N 381.501 4.278 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2ccccc2F)nc1 22200918 BNNLTKRJEPEBHG-UHFFFAOYSA-N 399.491 4.091 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(Cl)cc(Cl)c1)cn2C 22237215 YRCWDXCOZICGLQ-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB CCOc1cc2c(cc1CNC[C@H](c1cccs1)N1CCCC1)O[C@H](C)C2 23257840 YDXKPWSNXKLSLD-VQIMIIECSA-N 386.561 4.397 0 40 GIAB O=C(CCNC(=O)c1ccsc1)Nc1cc(Cl)c(Cl)cc1Cl 24107392 RIOQUIVGCRJPLW-UHFFFAOYSA-N 377.680 4.467 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 24716386 SFDKZQFVLOBTQO-MRXNPFEDSA-N 375.472 4.293 0 40 GIAB COc1cccc(N2C[C@@H](C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2=O)c1 27319064 OQIREXJXFHHVJA-JXFKEZNVSA-N 388.467 4.079 0 40 GIAB NC(=O)Nc1ccc(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)cc1 30391686 UZBYFPFDMUAAEX-UHFFFAOYSA-N 379.391 4.148 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(F)cc2)c(Cl)c1Cl 30756461 CTFBVFMCUZAWBQ-VIFPVBQESA-N 378.252 4.181 0 40 GIAB CN1CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)[C@@H](c2ccccc2)C1 30997430 SBXPLQQMJFMXDD-HXUWFJFHSA-N 395.503 4.007 0 40 GIAB CCOc1cc(C(=O)N2CCc3sccc3C2)ccc1OCc1cccnc1 31896555 YQIBLXQLWDVGKT-UHFFFAOYSA-N 394.496 4.319 0 40 GIAB Cc1cc(S(=O)(=O)NCc2ccccc2)c(C(C)C)cc1Br 32602076 IOJLPEVQQBRJSY-UHFFFAOYSA-N 382.323 4.359 0 40 GIAB O=C(NCc1ccnc(N2CCCC2)c1)C1c2ccccc2Oc2ccccc21 32905545 ASMPKWDSUYOALR-UHFFFAOYSA-N 385.467 4.236 0 40 GIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cccs1 32907589 BPGOKRXNQSHUTQ-UHFFFAOYSA-N 390.508 4.468 0 40 GIAB C[C@H]1CN(C[C@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)O1 35354140 PIGXXTGSOQVEQT-LNLFQRSKSA-N 377.569 4.131 0 40 GIAB O=S(=O)(NCc1cc2cc(F)ccc2s1)c1ccc(F)c2ncccc12 36397597 XKLHRMGVIZMKMI-UHFFFAOYSA-N 390.436 4.206 0 40 GIAB Cc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 36620690 SPWXXOSTUOEJMC-KRWDZBQOSA-N 380.307 4.283 0 40 GIAB Cc1ccc(NC(=O)c2n[nH]nc2Nc2ccc(F)cc2)c(Br)c1 38487151 HYCVGSXNCRUGRH-UHFFFAOYSA-N 390.216 4.011 0 40 GIAB O=C(NCCSCc1ccccc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38837050 BCNWZWNUPLSFNS-HXUWFJFHSA-N 386.536 4.087 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1 40114975 AGZFIVGKEUHBCO-CYBMUJFWSA-N 385.460 4.251 0 40 GIAB CC(C)c1noc(CCCC(=O)Nc2cccc(OCc3ccccn3)c2)n1 40133700 OCLVEFDEMRHIPI-UHFFFAOYSA-N 380.448 4.128 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(F)cc3)c[nH]1)CC2 42384236 DPKLCUOUTUYGBQ-UHFFFAOYSA-N 380.419 4.037 0 40 GIAB Cc1cc2c(cc1CN(CCCn1ccnc1)Cc1ccc(F)cc1)OCO2 43277684 PRWNPKCDZVHDJL-UHFFFAOYSA-N 381.451 4.152 0 40 GIAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)c1ccccc1Br 45888958 WWHWYQBEPRNVRK-UHFFFAOYSA-N 391.294 4.214 0 40 GIAB O=C(Nc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1)c1ccccn1 47298686 OHOUGWQKQLMRJD-UHFFFAOYSA-N 377.469 4.200 0 40 GIAB CCn1c(=O)c(C(=O)Nc2cc(C)c(Cl)cc2OC)c(O)c2sccc21 49409536 KJQGKAHWBNXSOO-UHFFFAOYSA-N 392.864 4.011 0 40 GIAB Cc1ccnc(-n2c(S[C@@H]3CCCCCC3=O)nc3ccccc3c2=O)c1 57710242 HFKCTMYSJMEFSX-GOSISDBHSA-N 379.485 4.083 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](NC[C@H]1CCCO1)c1ccccc1 58445841 LRRQTUSQZIUAFZ-MSOLQXFVSA-N 379.287 4.442 0 40 GIAB CC(C)[C@H](NC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1)C(=O)O 62715558 LNDPLEWDAHROGW-JTPHSUOKSA-N 387.863 4.158 0 40 GIAB CC1=NN(c2ccc(C(=O)OCC(=O)c3c[nH]c4cccc(C)c34)cc2)CC1 63968692 JKFVUYGVXUYYGW-UHFFFAOYSA-N 375.428 4.102 0 40 GIAB CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nccs2)C12CCCC2 71282795 QAKLPACQSGSGDA-RHSMWYFYSA-N 383.517 4.433 0 40 GIAB C[S@@](=O)C[C@@H](NC(=O)c1cccc(OCc2cccs2)c1)c1ccccc1 72298096 ZCJSEDOBPGJOQP-HRFSGMKKSA-N 399.537 4.177 0 40 GIAB COc1cc(CN2[C@H]3CC[C@@H]2Cc2c3cnc3cc(C(C)(C)C)nn23)ccc1O 72337359 HEXFTBPHDHZVAR-WBVHZDCISA-N 392.503 4.003 0 40 GIAB COc1cccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)COC(C)C)C3)c2)c1 72352077 RPEMEIZHUVYQKN-SFHVURJKSA-N 397.519 4.273 0 40 GIAB CN(C)c1cccc(C(=O)N[C@@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)c1 77200375 XTFJTKPOVZZQTC-QUCCMNQESA-N 399.466 4.181 0 40 GIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@H](CCO)c1ccccc1 79066908 MEDXIZAOMKKUSG-SFHVURJKSA-N 398.890 4.210 0 40 GIAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc2c(s1)CCCCCC2 95948623 OISYHOGYTZHLGD-PBHICJAKSA-N 382.529 4.415 0 40 GIAB COCc1nc(NC[C@H](O)c2ccco2)c2c(-c3ccccc3)csc2n1 95957740 IXEFQOFJQVCCGB-HNNXBMFYSA-N 381.457 4.243 0 40 GIAB Cc1ccccc1-c1cnc(NC(=O)N[C@H](C[S@@](C)=O)c2ccccc2)s1 95963843 YZINYRVVMHQZOH-CRYYWNKWSA-N 399.541 4.360 0 40 GIAB O=C(O)CCCc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 95976117 IIDZRGYQTUDEFO-UHFFFAOYSA-N 394.301 4.263 0 40 GIAB O=C(CC1CCCC1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 96585762 SOSHOJPKRNFAHO-LFIBNONCSA-N 392.908 4.073 0 40 GIAB COc1ccc(C2=N/C(=C/c3ccc(OCc4cscn4)cc3)C(=O)O2)cc1 96991212 ZKARZLMMFMXQSL-VXLYETTFSA-N 392.436 4.075 0 40 GIAB Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1 102207622 LHSUKYIRRFGOMM-JURCDPSOSA-N 390.892 4.457 0 40 GIAB COCc1cccc(NC(=O)c2cnn(-c3cccc(Br)c3)c2)c1 106611932 OOAFRZXGJKGSNG-UHFFFAOYSA-N 386.249 4.034 0 40 GIAB CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1 217515902 ZDNZAAWZOWPQLG-OAHLLOKOSA-N 390.505 4.026 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 219599138 LRWSTAHGXSWPEP-QGZVFWFLSA-N 385.851 4.172 0 40 GIAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220529204 VTSQGNSGIPIVLS-IBGZPJMESA-N 388.533 4.104 0 40 GIAB Cc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1cccnc1 222598209 JOLBTLIYHUYHCJ-RVHYNSKXSA-N 389.528 4.473 0 40 GIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 222886481 WGQWCPHNKMHPLA-VQTJNVASSA-N 380.492 4.394 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 223175851 BTYIACILRKXCNK-OAQYLSRUSA-N 396.531 4.096 0 40 GIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1 225702396 BZXKMSSHPDTMQC-UHFFFAOYSA-N 376.503 4.062 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccnc(O[C@@H]2CCSC2)c1 225721020 CNMXWJINXIUXEZ-GFCCVEGCSA-N 386.370 4.376 0 40 GIAB COC(=O)c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 226364026 XPYPARCTOBNJSU-UHFFFAOYSA-N 385.641 4.477 0 40 GIAB CCCn1cc(CCC(=O)N(CCc2ccccc2)CC(=O)O)c2ccccc21 257317440 VJTFEXWSBNCSAN-UHFFFAOYSA-N 392.499 4.140 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)s1 257333186 YANXADBIOVCJKK-MRXNPFEDSA-N 399.491 4.498 0 40 GIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 408571734 DRWSCNULWTZTLE-UHFFFAOYSA-N 384.530 4.424 0 40 GIAB Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1 408736842 JBBNWIPWJGUTSY-NRFANRHFSA-N 393.487 4.408 0 40 GIAB CCOc1ccc(Cl)cc1/C=c1/sc2nc3cc(C)c(C)cc3n2c1=O 409390390 FEKZNDZUPISVFZ-VCHYOVAHSA-N 384.888 4.126 0 40 GIAB Cc1ncccc1CNC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 528881322 VAVLNTBUBYEUSN-UHFFFAOYSA-N 378.398 4.331 0 40 GIAB O=C(c1cc(O)nc2cc(F)ccc12)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21 552960686 ZORFIEQPKUJYFX-DSKINZAPSA-N 376.431 4.488 0 40 GIAB CCCOCCOc1cccc(-c2ccc(Oc3nccn(C)c3=O)cc2)c1 649434733 XLQNYNSPZOSTKO-UHFFFAOYSA-N 380.444 4.045 0 40 GIAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3cnn(C)c3C3CC3)n2)cc1 1119272888 ZXHQSIBWJATRHS-UHFFFAOYSA-N 379.464 4.042 0 40 GIAB CCC/C=C1/C(OC)=CC(=O)O[C@@]12Cc1oc(=O)cc(OC)c1[C@@H](CCC)C2 1772591876 STQISBYNTWSPOY-LRDWAZQGSA-N 388.460 4.031 0 40 GIAB CCOC(=O)c1c(NC(=O)CC)sc(C)c1-c1ccc(OC)c(OC)c1 798322 JHNFMSCDMSNORN-UHFFFAOYSA-N 377.462 4.266 0 40 GIAB Cc1ccc(N[C@@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1C 3164155 WJKILZZPCRURPK-KGLIPLIRSA-N 395.714 4.317 0 40 GIAB COc1ccccc1-n1cnnc1SCc1nc2cc(Cl)ccc2n1C 43242316 URQDWAXVKHLQEO-UHFFFAOYSA-N 385.880 4.108 0 40 GIAB COc1ccc(NC(C)=O)c(NC(=O)c2cc3cc(Cl)ccc3nc2C)c1 56179841 PXUOVNBARKIERR-UHFFFAOYSA-N 383.835 4.416 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(F)cccc2s1 25918990 YGSMWUCQJLXJFQ-ZDUSSCGKSA-N 380.448 4.454 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(NC(=O)C3CC3)c2)c(C)c1C 12526188 YDKQPCJVAPZSHZ-UHFFFAOYSA-N 386.517 4.378 0 40 GIAB O=C(Nc1cccc(Cl)c1)c1cnc2scc(-c3ccccc3)n2c1=O 6864614 ITMYCEXELUKCLC-UHFFFAOYSA-N 381.844 4.329 0 40 GIAB COc1ccc(OCCN(C)C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1 44209107 YMFRJWXQCCVHFY-UHFFFAOYSA-N 394.475 4.040 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 57815834 YCTWAOBYPUEDPY-AWEZNQCLSA-N 378.303 4.143 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 12556199 QSMOIYLPQGZOJP-MAUKXSAKSA-N 387.277 4.195 0 40 GIAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@@H]1CCCN1C(=O)C1CC1 58055579 BKSXTDJFAJJUFL-SFHVURJKSA-N 391.496 4.303 0 40 GIAB CCOC(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 8673926 XELFRMQYZHXOOL-UHFFFAOYSA-N 390.461 4.343 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)ccc12 2094538 WOTXNCIGUSBVSJ-UHFFFAOYSA-N 378.211 4.426 0 40 GIAB biogenic Cc1cc(C)n(CCC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C)cc2)n1 28245534 YODCYLNCJDUBJL-UHFFFAOYSA-N 391.397 4.042 0 40 GIAB CCCN1C(=O)[C@](O)(c2c(C)[nH]c3ccccc23)c2cc(Br)ccc21 2221343 VVGAANYFEJDFEU-HXUWFJFHSA-N 399.288 4.231 0 40 GIAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3ccccc3c2)c(OC)c1 3234545 DFNUOPCUSAOJIY-FMIVXFBMSA-N 391.423 4.052 0 40 GIAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cc(F)cc(F)c1 10955186 SKFYQLVBLMUSOV-UHFFFAOYSA-N 377.362 4.098 0 40 GIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N(Cc3cccnc3)C3CC3)ccc21 28517523 VJVBOCUMXZFJSN-QHCPKHFHSA-N 398.462 4.341 0 40 GIAB Cc1ccc(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2N)cc1 36646151 QLMNHEWXQBAUKD-UHFFFAOYSA-N 379.510 4.440 0 40 GIAB COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 29039255 XPYFYVJCMDDGKF-UHFFFAOYSA-N 381.457 4.106 0 40 GIAB O=C1c2ccccc2C(=O)N1CCCCn1c(C(F)(F)F)nc2ccccc21 29299887 JWZBDMIROUECQT-UHFFFAOYSA-N 387.361 4.132 0 40 GIAB CCCOc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc2c1 11613995 VYXZKWAHUZNEHB-UHFFFAOYSA-N 385.441 4.128 0 40 GIAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc2NC1=O 11904348 GHDFPLPUMIAEEG-JTQLQIEISA-N 399.859 4.435 0 40 GIAB COC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)Cc3ccccc3OC)cc12 12640047 ZTWSTGIDEKSTNC-UHFFFAOYSA-N 393.439 4.228 0 40 GIAB CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC 9987526 WVFGZDAZKLKZCO-ZRDIBKRKSA-N 393.483 4.229 0 40 GIAB c1ccc(CCSC2=Nc3c(cnn3-c3ccccc3)C3=NCCCN23)cc1 12323088 XABVAFLRRJQPRA-UHFFFAOYSA-N 387.512 4.302 0 40 GIAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)c1ccccc1 3325190 ORQRBSPYWCKXSB-QGZVFWFLSA-N 397.434 4.363 0 40 GIAB COc1ccc2nc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C)sc2c1 27985037 XZCCIQWUJBFMKX-UHFFFAOYSA-N 393.472 4.025 0 40 GIAB Cc1ccc(NC(=O)c2cccc3cccnc23)cc1I 12995536 MGKYSFGYYMTOBD-UHFFFAOYSA-N 388.208 4.400 0 40 GIAB Cn1c(-c2cccc(NC(=O)c3c(O)cc(F)cc3F)c2)nc2ccccc21 64051937 DRGUEHJFRNJXAO-UHFFFAOYSA-N 379.366 4.476 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1 13944500 ILPQBLZRAVZDTJ-HNNXBMFYSA-N 386.521 4.050 0 40 GIAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H](C)c1c(C)noc1C 65591141 HEISSSIKFOVRIN-CQSZACIVSA-N 393.491 4.327 0 40 GIAB COc1ccc(NC(=O)Cn2c(SC(C)C)nc3ccccc32)cc1OC 6516268 MLYNDFUDGYWGQG-UHFFFAOYSA-N 385.489 4.193 0 40 GIAB COC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)cc1 6727398 WWJLWVFSRTYSED-UHFFFAOYSA-N 395.484 4.186 0 40 GIAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCC(C)C 5768220 KJMNRPUCLRUGTO-VZUCSPMQSA-N 386.419 4.308 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc2c(c1)OCCCO2 6881118 XDRVXZJKNKCCDY-UHFFFAOYSA-N 391.471 4.222 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N4CCC[C@@H]5CCCC[C@H]54)sc3nc12 6816495 FXNHPXZAWUZYRX-GOEBONIOSA-N 381.501 4.012 0 40 GIAB Cc1ccc(C(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)s1 21762370 DMEPFUNMOBECCL-UHFFFAOYSA-N 382.510 4.472 0 40 GIAB O=C(Nc1ccccc1C(=O)OCc1nc(-c2ccsc2)no1)c1ccco1 7129662 OTYFTVJFLWONSY-UHFFFAOYSA-N 395.396 4.000 0 40 GIAB CCN(CC)c1ncc([C@@](O)(c2nc3ccccc3s2)C(F)(F)F)s1 9453263 LGZOQMUUTZNMKN-OAHLLOKOSA-N 387.452 4.397 0 40 GIAB O=C(Cc1ccccc1)Sc1nnc(-c2ccc(Br)cc2)o1 408691889 WIFSPNKIHRJPBO-UHFFFAOYSA-N 375.247 4.361 0 40 GIAB O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccc(C(=O)O)cc1 15669599 IODPDZYTWNCGBJ-UHFFFAOYSA-N 385.807 4.050 0 40 GIAB COc1cc(C(=O)NCCSCc2ccccc2F)cc(Cl)c1OC 7638359 RHYIAKZNMKKCJU-UHFFFAOYSA-N 383.872 4.160 0 40 GIAB Cc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 7981251 ZSNNXWANOSMMPW-UHFFFAOYSA-N 381.483 4.327 0 40 GIAB Cc1ccccc1NC(=O)Cn1c(C)nc2scc(-c3cccs3)c2c1=O 8187222 OJWHFHRJLVNDQA-UHFFFAOYSA-N 395.509 4.442 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(NC(=O)c2cccs2)c1 8231331 VSUAIVLAMLEFIH-UHFFFAOYSA-N 389.480 4.454 0 40 GIAB Cc1cc(C)c(-c2csc(NC(=O)c3n[nH]c(=O)c4ccccc34)n2)c(C)c1 8692871 HWNZOTHZLVHIRA-UHFFFAOYSA-N 390.468 4.224 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1C 18241398 NKVXOFHTVOFMGL-PMACEKPBSA-N 376.456 4.235 0 40 GIAB O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccc1Br 60417594 PGDKCHCEDUZOQT-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CCC[C@](O)(c1ccc(OCC)cc1)[C@H](CN1CCOCC1)c1ccccc1 20756600 QLTPDCKWJYRDBA-RPWUZVMVSA-N 383.532 4.189 0 40 GIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc2ccccc2c1 8881977 MSGNVQMODMRJEW-UHFFFAOYSA-N 399.494 4.448 0 40 GIAB COc1ccc2c(ccn2CCC(=O)NCCc2c[nH]c3ccc(F)cc23)c1 72403655 WPCJQFSLZBLDHG-UHFFFAOYSA-N 379.435 4.019 0 40 GIAB COc1cc(C=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408551359 KJXHIESIXOMMNB-UHFFFAOYSA-N 388.634 4.485 0 40 GIAB CC1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 408708302 OYVJDZFVOVQIMW-QGZVFWFLSA-N 395.478 4.054 0 40 GIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2Cl)CC1 408628824 BXIBCVSQUNIHDD-UHFFFAOYSA-N 399.922 4.268 0 40 GIAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1 409330282 KOIHNNRBGGDBMB-UYRXBGFRSA-N 394.496 4.486 0 40 GIAB c1cc(C2(c3ccc(OC[C@H]4CO4)cc3)CCCCC2)ccc1OC[C@@H]1CO1 34233770 VDPPRCNXURRGQC-ZRZAMGCNSA-N 380.484 4.492 0 40 GIAB COc1cc(OC)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl 409084285 VCCHHCHGZFGULK-GDNBJRDFSA-N 394.924 4.090 0 40 GIAB CCNC(=O)[C@]1(Cc2cccc(-c3cccc(F)c3)c2)CCCN(C(=O)CC)C1 72391558 SFSDIDOMKPNZDM-DEOSSOPVSA-N 396.506 4.190 0 40 GIAB Cc1cccn2c(=O)cc(COc3cccc(NC(=O)C4CCCCC4)c3)nc12 33268569 NKOMTYGKHXVKJV-UHFFFAOYSA-N 391.471 4.101 0 40 GIAB CC[C@@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219319408 IWIGMXYDMQHVIH-LJQANCHMSA-N 379.460 4.169 0 40 GIAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1CC1CC1 72370437 JNWVBGHGNXEPSK-KRWDZBQOSA-N 386.561 4.085 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)NCCCN2CCc3ccccc3C2)c1 32399082 HCMIFFCEPHTAQJ-UHFFFAOYSA-N 380.532 4.062 0 40 GIAB Cc1ccc(CNC(=S)Nc2ccc(N3CCc4ccccc4C3)nc2)cc1 223944391 NFALWCYQTHTNCS-UHFFFAOYSA-N 388.540 4.439 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(Cc2ccccc2Cl)CC1 223088499 UBKRNEHGYJJLTD-INIZCTEOSA-N 386.923 4.438 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1cccc(C)c1)S(C)(=O)=O 220508271 ZBKZDJCOKWKKIE-HXUWFJFHSA-N 388.533 4.302 0 40 GIAB CN(C(=O)c1cc(S(C)(=O)=O)ccc1F)c1ccccc1-c1ccccc1 64814888 QETQGIPWUDJIOP-UHFFFAOYSA-N 383.444 4.173 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(F)c(C)c2)c2ccccc2O1 225601422 XQOKISQFNPLWPC-GOSISDBHSA-N 377.481 4.495 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223878431 OUJSEFJEIZVMJM-AWEZNQCLSA-N 393.314 4.089 0 40 GIAB O=C(NCc1ccc(Cl)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 225508536 CDZIGOPXQPHBBK-UYRXBGFRSA-N 396.899 4.489 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@@H](C)COc2ccccc2C)c1 225636659 RAMXKNTUCDXREL-INIZCTEOSA-N 386.517 4.234 0 40 GIAB C[C@@H](CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1 225139560 PFKJLEUWGLPQEG-SZHLLGMXSA-N 390.508 4.439 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(C)c(O)c(Br)c2)ccc1Cl 226243248 ASXDJQAIWCNMPX-UHFFFAOYSA-N 384.657 4.442 0 40 GIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(-c2ccccc2)ns1 84560180 MLKRMTNALBSPFD-UHFFFAOYSA-N 384.482 4.312 0 40 GIAB CC(C)NC(=O)C[C@H]1CC2(CCN(Cc3ccco3)CC2)Oc2ccccc21 96053306 SEGUSSCNIWUZNM-SFHVURJKSA-N 382.504 4.095 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1 96070754 QFBKANPJVXUQHY-UHFFFAOYSA-N 389.326 4.270 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(F)c(F)c2)S1 96231137 AAALQLSEUCKZOJ-BLLLJJGKSA-N 393.459 4.471 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 245227295 KMDUQRXCELLAMU-VWNJHIHFSA-N 399.922 4.262 0 40 GIAB O=c1[nH]c(CN(Cc2ccccc2)Cc2ccco2)nc2c1oc1ccccc12 26860710 RDXQFIMJPQNZAI-UHFFFAOYSA-N 385.423 4.465 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCc1ccc([C@H](O)c2cccs2)s1 90613605 MAXMIKDMAFCYKR-GOSISDBHSA-N 393.917 4.240 0 40 GIAB COc1cccc([C@@H]2CC(=O)c3c(nc4c(c(C)nn4-c4ccccc4)c3N)C2)c1 618257534 ZFNNYZTXVSUGCL-INIZCTEOSA-N 398.466 4.232 0 40 GIAB O=C(Nc1ccc(Cl)cc1OCc1ccccc1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 626577511 FESMGWJPNJXVKC-QKYXUNIQSA-N 386.879 4.296 0 40 GIAB Cc1sc([C@H](C)NC(=O)N2CCO[C@H]3C[C@@H]32)nc1-c1ccc(Cl)cc1 644189127 FWSFAANCPZAPTN-LKTVYLICSA-N 377.897 4.016 0 40 GIAB O=C(Cc1ccsc1)N[C@@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1 72396975 ZLJUSMWPVFDDMY-GOSISDBHSA-N 385.920 4.383 0 40 GIAB COC(=O)c1c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)sc2c1CCCCC2 89502479 AVZBLECDLVOLLI-UHFFFAOYSA-N 388.489 4.203 0 40 GIAB O=C(c1csc(-c2ccccc2)n1)N1CCC[C@@H](COc2ccncc2)C1 1775971396 ZWSQIPFVAFLLJO-MRXNPFEDSA-N 379.485 4.136 0 40 GIAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O 5014286 OBKMWVSAKMGJNG-UHFFFAOYSA-N 385.464 4.067 0 40 GIAB CC(=O)O[C@H](C)[C@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CC[C@]12C 5276108 PEPHLKDOCOKBSE-OOQWIJDSSA-N 378.509 4.231 0 40 GIAB Cc1cc(COC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)no1 11051781 SKUQUZNSYUFOCZ-UHFFFAOYSA-N 382.445 4.394 0 40 GIAB COc1ccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)cc1 11597243 AHAVYJWCPZMDCG-MRXNPFEDSA-N 385.464 4.353 0 40 GIAB COc1ccc2nc(-c3ccc(NC(=O)c4c(F)cccc4Cl)cc3)cn2n1 11693483 LMZTYCOVLNQCFF-UHFFFAOYSA-N 396.809 4.450 0 40 GIAB Cc1cc2nc(C3CCN(Cc4ccccc4C(F)(F)F)CC3)cc(N)n2n1 12121505 JXKJSXFEPRCOLS-UHFFFAOYSA-N 389.425 4.018 0 40 GIAB Fc1ccc(OCc2nc(COc3ccc(-c4nnco4)cc3)cs2)cc1 12973033 CXTQNTXKJKUICZ-UHFFFAOYSA-N 383.404 4.490 0 40 GIAB C[C@@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1 12993432 GZZFWIIGLUJQPN-OAHLLOKOSA-N 385.895 4.461 0 40 GIAB CCC(=O)N1N=C(c2ccc(Cl)cc2)Sc2c1nc(C)n2C(=O)CC 16777103 MCXKABTZUNRVST-UHFFFAOYSA-N 376.869 4.106 0 40 GIAB COc1ccc(/C(Cl)=C(/CN(C)C)c2ccc(OC)c(OC)c2)cc1OC 17176451 PACQILDXNKWFSS-LTGZKZEYSA-N 391.895 4.390 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)CC(C)C)C1 19235466 FTLOOMASYMPCHI-RUZDIDTESA-N 392.543 4.215 0 40 GIAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@@H](c2cc3ncccc3[nH]2)C1 19345295 ARWVJYQNHMNLTM-OAHLLOKOSA-N 390.418 4.377 0 40 GIAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)Cn2nc(C(F)F)cc2C)n1 12227822 BRLOYTZGHWPDTM-CQSZACIVSA-N 396.488 4.056 0 40 GIAB O=C(c1cccc(Cl)c1Cl)N1C[C@@H](c2ccccc2)[C@@H](c2ncon2)C1 238871872 NCKMBVJGNHCJLO-GJZGRUSLSA-N 388.254 4.400 0 40 GIAB O=C(CSc1cn(Cc2ccc(F)cc2)c2ccccc12)NC[C@@H]1CCCO1 4060720 OOJIPDAQCHJONY-SFHVURJKSA-N 398.503 4.216 0 40 GIAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)N1CCCCC1 4356343 OXYMCTJPEBGKTQ-UHFFFAOYSA-N 392.322 4.011 0 40 GIAB COCCn1c(SCc2ccccc2C)nc2c([nH]c3ccccc32)c1=O 5106673 VCXKWGCBTFJBIQ-UHFFFAOYSA-N 379.485 4.125 0 40 GIAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1 13695862 GOYPZFLZTLHTCY-UHFFFAOYSA-N 378.472 4.417 0 40 GIAB O=C1O[C@]2(CCCN(C(=O)CCc3ccc(Cl)c(F)c3)C2)c2ccccc21 207986417 QSFRUWKSKYHRTE-NRFANRHFSA-N 387.838 4.100 0 40 GIAB Clc1cc(Cl)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(Cl)c1 2237365271 IZEPRFBOGYCMBU-AWEZNQCLSA-N 395.697 4.434 0 40 GIAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n[nH]2)cc1 51315737 QWIZQBGEAAMZQX-UHFFFAOYSA-N 375.472 4.180 0 40 GIAB COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CCCC2 729791 ACRJCPQDTPHFHE-UHFFFAOYSA-N 379.865 4.084 0 40 GIAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 783407 JFXUTDFAQCFYEQ-UHFFFAOYSA-N 381.501 4.092 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 915469 UYAUYQWQSGNZAJ-HNNXBMFYSA-N 381.501 4.153 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3 933060 OFDXPUOUARLYMU-OLZOCXBDSA-N 375.563 4.309 0 40 GIAB O=C(C1=CSc2nnc(-c3ccc(Cl)cc3)n2N=C1)c1ccccc1O 1081963 JMBXAMZXTACWGV-UHFFFAOYSA-N 382.832 4.011 0 40 GIAB COc1ccc([C@@H](NC(=O)c2ccc(F)cc2)c2ccc(OC)c(OC)c2)cc1 2285078 RQKDGMWWMLZEJL-JOCHJYFZSA-N 395.430 4.371 0 40 GIAB NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1 2635266 CHIVMAYSSVJDTA-UHFFFAOYSA-N 396.859 4.183 0 40 GIAB Cc1cc(C)c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c(C)c1 2654228 CSYGTUFXSJGKNR-FQEVSTJZSA-N 388.467 4.411 0 40 GIAB O=C(COC(=O)CCOc1ccccc1)Nc1cccc(Oc2ccccc2)c1 2664819 IWAWZNOUFHDKNV-UHFFFAOYSA-N 391.423 4.430 0 40 GIAB CCOc1ccc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)cc1OC 3224495 SUSPEETZLOAXOT-OQLLNIDSSA-N 388.261 4.373 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1 3520106 ZUTYJDANFXJFKQ-UHFFFAOYSA-N 383.375 4.049 0 40 GIAB O=C(COc1ccc(OCc2ccccc2)cc1)OCC(=O)c1ccccc1 3530201 XPXSSVUJVGOUJP-UHFFFAOYSA-N 376.408 4.071 0 40 GIAB COc1ccc2ccccc2c1[C@@H]1N=C(O)c2c(sc3c2CCN(C)C3)N1 4311206 BHGSQUFOFNERMQ-LJQANCHMSA-N 379.485 4.327 0 40 GIAB O=C(c1ccccc1Cl)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(F)cc1 4492593 IOERWYQOFMEZGE-INIZCTEOSA-N 386.732 4.089 0 40 GIAB COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(Br)c2)CC(=O)O3)cc1 4626291 QRVWYDUXYPDNKZ-OAHLLOKOSA-N 399.244 4.289 0 40 GIAB CC[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1ccc(C(C)=O)cc1 4813580 XBPVCLBVHLBAMX-IBGZPJMESA-N 392.484 4.251 0 40 GIAB CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 4865428 UJBMYQDANBWXGR-UHFFFAOYSA-N 386.445 4.069 0 40 GIAB COc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)cc(OC)c1OC 4881038 BGUIOEDKDCNWQH-UHFFFAOYSA-N 388.807 4.273 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)C2CCCC2)c1 5259047 CTPIDZWWRJBOLZ-UHFFFAOYSA-N 381.863 4.476 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)c1cccn(Cc2cccc(F)c2)c1=O 5268763 CFXAHEZIKDRTCU-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB COc1ccc(C2=NN(C(=O)CCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 5526912 LNKSHVAGNISWHA-HSZRJFAPSA-N 391.515 4.249 0 40 GIAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1 6121666 HPXVGQJMYNQJAX-ASNKMWSDSA-N 375.424 4.461 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1F 6359434 YGOGHLVHVXPQFI-UHFFFAOYSA-N 388.443 4.282 0 40 GIAB C[C@@H](Sc1cccc[n+]1[O-])c1nc2scc(-c3cccs3)c2c(=O)[nH]1 6371015 PSPMGDZSOFKUNP-SNVBAGLBSA-N 387.511 4.200 0 40 GIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccccc1Br 6548332 IIANFJHKNIFHBF-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB CC(C)(C)c1ccc(OCCSc2nnc(-c3ccccc3F)n2N)cc1 6787422 SCQFBKDGBZTFQX-UHFFFAOYSA-N 386.496 4.267 0 40 GIAB O=C1S/C(=C/c2cccnc2)C(=O)N1Cc1ccccc1Br 6971824 FFWOXHAXEKGZFH-RIYZIHGNSA-N 375.247 4.081 0 40 GIAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nn3c(C)ccc3C)cc2)c1 7338207 XGBNXAVZZDHMBO-GOSISDBHSA-N 391.471 4.203 0 40 GIAB COC[C@@H](C)Nc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1 7763372 OMIPVVUMUIIQOE-CYBMUJFWSA-N 399.516 4.452 0 40 GIAB COc1ccc(C(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1 7995115 CZFGMPIBEVAMBA-UHFFFAOYSA-N 377.469 4.483 0 40 GIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(C(=O)c2ccccc2)cc1 8075796 KYIKVWVRBMGUDG-UHFFFAOYSA-N 398.506 4.443 0 40 GIAB CCc1ccccc1NS(=O)(=O)c1cc(Br)c(C)cc1OC 8131869 CRCKHVMCGLIEFE-UHFFFAOYSA-N 384.295 4.129 0 40 GIAB COc1ccc(CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1OC 8276379 OJMJVVSZUVJKSJ-UHFFFAOYSA-N 396.491 4.083 0 40 GIAB CNCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 8376986 OCECHSCLZFPVFU-UHFFFAOYSA-N 397.744 4.381 0 40 GIAB Cc1ccc(COc2ccc(CNCCCN3CCCCCC3=O)cc2)cc1 8403060 PTSZFBBKTHGNNY-UHFFFAOYSA-N 380.532 4.456 0 40 GIAB CCCNC(=O)c1nc(-c2cccc(C)c2)n(-c2ccc(Br)cc2)n1 8476423 HAYMFHDCIQXHOG-UHFFFAOYSA-N 399.292 4.145 0 40 GIAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc(Br)cc2)c(OC)c1 8719188 KQWGDERGDPMJLE-YRNVUSSQSA-N 390.277 4.138 0 40 GIAB Cc1ccc(-c2nnc(SCCCOc3ccc(C(=O)O)cc3)n2C)cc1 8731742 HMEBCUHJXXDOLU-UHFFFAOYSA-N 383.473 4.050 0 40 GIAB CC(C)C(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1 9035805 KAGKPTJGLIISOF-UHFFFAOYSA-N 380.532 4.382 0 40 GIAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cccc(C(F)(F)F)c1 9842133 IJQBRGRAKJNRDT-KRWDZBQOSA-N 380.391 4.051 0 40 GIAB Cc1nc(SCC(=O)c2ccc3c(c2)OCCO3)cc(-c2ccccc2)n1 12016877 SJSMWFMOOUQNLK-UHFFFAOYSA-N 378.453 4.198 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@H]3[C@H]2c2ccccc2O4)c1 12660943 VCNRGLNHTJJNCG-QELHCHSZSA-N 390.483 4.051 0 40 GIAB biogenic O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(NC(=O)C2CC2)cc1 12939804 ZQLWIKCYEPXLJH-UHFFFAOYSA-N 379.243 4.359 0 40 GIAB NC1=Nc2nc3ccccc3n2[C@H](c2cn(Cc3ccccc3)c3ccccc23)N1 13027209 DWHKJPIEOSOJIE-JOCHJYFZSA-N 392.466 4.136 0 40 GIAB COc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc3n2)cc1 13591867 KHUPRAVKZLKZGU-IYBDPMFKSA-N 376.456 4.160 0 40 GIAB O=C(CSCc1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccco1 14704046 MFSJBYBYFNOJGJ-UHFFFAOYSA-N 398.459 4.221 0 40 GIAB COc1ccc(NC(=O)CSc2nccn2C2CCCCC2)c(OC)c1 15825343 VOBFHTXOSBVGGS-UHFFFAOYSA-N 375.494 4.136 0 40 GIAB Cc1cc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)c2cccc(F)c2F)on1 19121401 QDWJOEAHPDVJDB-INIZCTEOSA-N 386.402 4.029 0 40 GIAB Cc1noc(-c2cn(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccccc2F)c1C 19558177 WRRNBESFUXQTFG-IBGZPJMESA-N 396.466 4.127 0 40 GIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(Cl)ccc1Cl 19982923 DEQHKTUEISICPG-UHFFFAOYSA-N 385.634 4.011 0 40 GIAB Cc1c(Cl)cccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)Nc2ccccc21 20720170 WRBZNZRUKZPEOW-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB COc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)c(Cl)c2)no1 22120953 SKVFTNFEOZGXAJ-UHFFFAOYSA-N 379.199 4.444 0 40 GIAB O=C(Nc1ccccc1-c1nc(-c2ccncc2)no1)C(Cl)(Cl)Cl 22464273 JORHYDMDKRDBIF-UHFFFAOYSA-N 383.622 4.107 0 40 GIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(C)CC2)cc1 22626165 HQTXIHVUKBZOOZ-KRWDZBQOSA-N 386.521 4.025 0 40 GIAB Oc1c([C@@H](c2ccc(F)cc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852202 MVERIIXKTGNBHO-MRXNPFEDSA-N 398.463 4.471 0 40 GIAB CCn1c(SCc2cc(-c3ccc(OC)cc3)no2)nnc1-c1ccncc1 22987749 JWQOTTFDAOQSSZ-UHFFFAOYSA-N 393.472 4.316 0 40 GIAB O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1 23140273 RSYYXDRDHJPVRY-NSHDSACASA-N 375.400 4.096 0 40 GIAB Clc1ccc(-c2nc(CN3CCN(c4nccs4)CC3)cs2)cc1 24573146 POZOHADUBZXZMC-UHFFFAOYSA-N 376.938 4.242 0 40 GIAB COc1cc(Cn2c(Cc3ccccc3)n[nH]c2=S)ccc1Br 27579342 GAHDDLJWKJRONU-UHFFFAOYSA-N 390.306 4.351 0 40 GIAB COc1c(Cl)cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1Cl 27593462 UAMLAPZISSTBLH-INIZCTEOSA-N 385.266 4.174 0 40 GIAB CCCCN1C[C@H](c2nc3ccccc3n2Cc2ccc(OC)cc2)CC1=O 27792472 YRKRIQKVHSFYAH-GOSISDBHSA-N 377.488 4.209 0 40 GIAB COC(=O)c1ccc([C@@H](C)Sc2ncnc3c2cnn3-c2ccccc2)o1 31839035 PQNJOEYHTPUHCL-GFCCVEGCSA-N 380.429 4.048 0 40 GIAB CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccncc2)cc1 32083791 UFWLERDQDJURSK-UHFFFAOYSA-N 390.439 4.478 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccc(COc2ccccc2)cc1)c1cccc(F)c1 32245988 JBSSTANGTKRUAC-QHCPKHFHSA-N 392.474 4.437 0 40 GIAB CC1(C)CC(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC(C)(C)N1 32862284 JOCSNCYJGFBVQV-UHFFFAOYSA-N 375.847 4.372 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)cc1 33172548 LCXMQENXHCXHIS-UHFFFAOYSA-N 390.468 4.353 0 40 GIAB Cc1cccc(COCCCOCc2coc(-c3ccccc3)n2)c1C(=O)O 35950764 WLHOBCUVPMOXAT-UHFFFAOYSA-N 381.428 4.472 0 40 GIAB C[C@H]1CCN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c2ccccc2S1 36619840 JZGGIAWKWCAMIO-LBPRGKRZSA-N 395.933 4.275 0 40 GIAB O=C(Nc1ccccc1Br)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38834899 BDRIZGWSHRWSIP-OAHLLOKOSA-N 391.284 4.439 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3cn4c(C)cccc4n3)n2)cc1OC 39204976 JDABNTNPOPQMBR-UHFFFAOYSA-N 394.456 4.036 0 40 GIAB O=C1CSc2ccc(C(=O)Nc3ccc(Oc4ccc(F)cc4)nc3)cc2N1 40107063 SFPOFMFTZFBAFA-UHFFFAOYSA-N 395.415 4.310 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 40120193 LMBJJLGMJSQKQF-UHFFFAOYSA-N 389.320 4.388 0 40 GIAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)N4CCC(C)CC4)C3)nn2)cc1C 48990520 ABGSTLMMCXRZKW-NRFANRHFSA-N 392.547 4.235 0 40 GIAB Cn1c2c(sc1=O)[C@H](c1ccc(F)c(F)c1F)CC(=O)N2c1ccccc1 49546715 BKSWMVQJZJILJX-LBPRGKRZSA-N 390.386 4.064 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)Cc2sc(=S)[nH]c2C)cc1OC 55551937 LAADHYFNCXIUOH-ZDUSSCGKSA-N 378.519 4.038 0 40 GIAB CCN1c2ccccc2-c2nc(SCc3ccccc3C)ncc2S1(=O)=O 67260041 UMSYADKMIHOZON-UHFFFAOYSA-N 397.525 4.273 0 40 GIAB O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1ccccc1C(F)(F)F 72332164 XESZDRBRSMTRET-UHFFFAOYSA-N 393.340 4.144 0 40 GIAB O=C(Cc1cccnc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359577 SRMLIVQTCYQZRZ-UHFFFAOYSA-N 392.890 4.141 0 40 GIAB CCn1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncccc3C)n2)c1C 72375399 OFXUILIYIULMSY-HXUWFJFHSA-N 376.508 4.391 0 40 GIAB Cc1nc(-c2ccc(C)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)c2)n[nH]1 79013641 DWLCMIPYHWSDFZ-ZDUSSCGKSA-N 384.867 4.456 0 40 GIAB COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c(OC)c1 95475471 ANPBVBCGTGFLSE-LJQANCHMSA-N 396.472 4.017 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1cc2ccccc2[nH]1 96103608 SKPXOPFGIHAQKC-UHFFFAOYSA-N 385.423 4.212 0 40 GIAB O=C(Nc1cnn(C2CCOCC2)c1)NC(c1ccccc1)c1ccccc1 96104627 PGNUVTMEUZRBOK-UHFFFAOYSA-N 376.460 4.146 0 40 GIAB Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)o2)c(C)c1Cl 100894227 YDBJRQMQCZUWJL-OFSOMGBPSA-N 375.900 4.349 0 40 GIAB O=C(NCc1ccc(C(=O)c2ccco2)s1)NC12CC3CC(CC(C3)C1)C2 211083037 WJXACQJECJRGDG-UHFFFAOYSA-N 384.501 4.340 0 40 GIAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1cccc(N2CCCC2=O)c1 219212963 QUOLSHKKSXXLIE-UHFFFAOYSA-N 384.435 4.297 0 40 GIAB CCc1ccccc1O[C@H](C)C(=O)N(CC)Cc1nc(-c2cccs2)no1 219297444 VNVAZFUXOFKXNW-CQSZACIVSA-N 385.489 4.177 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 222948667 LNHULNPJNFUZNU-IBGZPJMESA-N 398.572 4.253 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225092881 SUJUDQPMFJRRRR-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB Cc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1N1CCCC1=O 225548572 BDTKXPDPAXOPDQ-UHFFFAOYSA-N 385.508 4.180 0 40 GIAB O=C(c1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1)N1CCCCC1 225548654 RHKDCXGLYVPZKK-UHFFFAOYSA-N 399.535 4.371 0 40 GIAB CCOC(=O)c1cc(NC(=O)CCc2ccc(OC)c(C)c2)ccc1Cl 225762573 JKFZNKQIHIVAQL-UHFFFAOYSA-N 375.852 4.405 0 40 GIAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cccs4)o3)CC2)no1 257271110 MWXBQSKHZCYBMF-JOCQHMNTSA-N 386.477 4.052 0 40 GIAB CC(=O)N1CCCC[C@@H]1[C@@H]1CCCN(C(=S)Nc2ccc(Cl)cc2)C1 575442843 GEMPQUZQTAHVDX-CRAIPNDOSA-N 379.957 4.150 0 40 GIAB COCc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1 585091819 UYPXDMHTULUJAO-UHFFFAOYSA-N 389.451 4.374 0 40 GIAB CCCn1c(C)cc(-c2csc(NC(=O)c3cncc(COC)c3)n2)c1C 680883579 DIYDIFLLKHTARA-UHFFFAOYSA-N 384.505 4.432 0 40 GIAB Cc1ccc(N2C(=O)N[C@@](C)(CCF)C2=O)cc1OCc1cccc(Cl)c1 849234691 PMXFHDCFORIEOJ-FQEVSTJZSA-N 390.842 4.402 0 40 GIAB C[C@H](Sc1nccn1Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(F)cc1 1656062356 WQNXZDYAIBYVNU-HOTGVXAUSA-N 383.492 4.429 0 40 GIAB CN(Cc1ccncc1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]21 2055746335 PSRITDFXKJNJLK-HLAWJBBLSA-N 383.923 4.108 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)cc1 781495 ZKZKGWARMYDXAO-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB COC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC2 792681 QMHBUWWBXMHXIV-UHFFFAOYSA-N 380.263 4.038 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccc(F)cc1 798534 WFLXCDZOMWURTK-UHFFFAOYSA-N 398.419 4.049 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12 846624 JRQWNGYLRFVXRO-UHFFFAOYSA-N 379.195 4.393 0 40 GIAB biogenic,in-vitro Cc1cccc(Cc2cnc(NC(=O)c3cc4ccccc4oc3=O)s2)c1 848393 OLMZIUYGESBLTF-UHFFFAOYSA-N 376.437 4.401 0 40 GIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NC(C)C)n2)cc1 920446 MZESBMPTMFPPBI-UHFFFAOYSA-N 399.438 4.178 0 40 GIAB CCc1cc(I)ccc1NC(=O)COc1cccc(C)c1 1264814 BVGOPTRAVOSDCC-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB CCc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C(C)=O)c1 1343602 FPUHEIUXYVZBHJ-FQEVSTJZSA-N 379.460 4.087 0 40 GIAB Cc1cc2c(c(SCC(=O)Nc3ccc(Cl)cc3Cl)n1)C(=O)OC2 1446041 NMGBORQKHOHIBW-UHFFFAOYSA-N 383.256 4.098 0 40 GIAB CCOC(=O)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)OCC)c2c1 1463680 XEWBIQYUGNZRGG-UHFFFAOYSA-N 398.411 4.227 0 40 GIAB biogenic CCCOC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2428339 VBASBQPXTYGGHK-UHFFFAOYSA-N 380.835 4.376 0 40 GIAB CCc1ccc(N(CC)C(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1 2722875 PEHFRXKKFWVBQJ-UHFFFAOYSA-N 377.469 4.138 0 40 GIAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(F)cc3F)n2)ccc1Cl 2796415 CHPZMWLTNWLDLG-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB O=S(=O)(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccc(Cl)cc1 2804416 LJVHKTGKNJTIII-UHFFFAOYSA-N 382.272 4.039 0 40 GIAB O=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1cccs1 3429950 PRKMZTBXEYDMOY-UHFFFAOYSA-N 382.437 4.246 0 40 GIAB CC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 3485851 IBGRAYIEVBQFMJ-UHFFFAOYSA-N 383.498 4.113 0 40 GIAB CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(C)c1 4059351 QQNQOEYBIFRLAT-UHFFFAOYSA-N 390.871 4.020 0 40 GIAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 4162288 WRYUJEZOBBWWPX-INIZCTEOSA-N 398.528 4.096 0 40 GIAB CCCC[C@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1 4338811 VDQPXRWSSVMKNE-QWHCGFSZSA-N 380.945 4.391 0 40 GIAB Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1CCC1=CCCCC1 4548029 GNHWVKBTNWXBGK-UHFFFAOYSA-N 397.519 4.043 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1cccc(Cl)c1Cl 4835258 KHRLDPSPNDFXMK-UHFFFAOYSA-N 379.272 4.305 0 40 GIAB CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)N1CCCC[C@@H]1C 4857761 PRPYAZDCDNQJQP-AWEZNQCLSA-N 388.533 4.308 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)c1 4944065 NAPYPOOTPQHAPI-UHFFFAOYSA-N 383.517 4.222 0 40 GIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)c1 5136190 JEKOLSJEPNHJPX-UHFFFAOYSA-N 376.412 4.134 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 5184660 ZXDYKZRDSMPFGD-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 5333470 WYCDUWPQXPLHNU-AWEZNQCLSA-N 388.512 4.302 0 40 GIAB COc1cc(OC)cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 5497062 VAOJISKQDLJEDE-UHFFFAOYSA-N 389.757 4.394 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)c1ccc(Br)cc1 5863735 RUVXBJXZBHFCGH-SNVBAGLBSA-N 392.278 4.201 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 6510586 OXEVTCGUFJXDCH-KRWDZBQOSA-N 381.350 4.395 0 40 GIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](/C(Br)=C/c2ccccc2)N1 6829390 UHPNTMYGICEKTN-BYXKJISOSA-N 397.272 4.244 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2ccc(F)c(Cl)c2)CC1 7073605 PNGUSRPYDMKENI-VQHVLOKHSA-N 386.854 4.370 0 40 GIAB Cc1cccc(-n2c(C)nnc2SCC(=O)c2ccc3c(c2)OCCCO3)c1 7095063 UDQHAWWDLAYICY-UHFFFAOYSA-N 395.484 4.020 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 7217416 NJRHUEUCRKAJSW-QGZVFWFLSA-N 386.498 4.025 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)cc2)c1 7757963 CXNZEGSXIPLHGX-QGZVFWFLSA-N 390.439 4.368 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(Br)s2)N1C[C@H]1CCCO1 8163160 CTCSDCSIZYTDMQ-BZNIZROVSA-N 393.306 4.256 0 40 GIAB C[C@H]1Cc2ccccc2N1CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8164661 WGKWSTXPEZYWOE-WMZOPIPTSA-N 391.540 4.454 0 40 GIAB O=C(NC1CCCCC1)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1 8382945 ROKXUFMACKOTAE-FQEVSTJZSA-N 382.891 4.486 0 40 GIAB Cc1ccc(NC(=O)CSc2nc(C3CCCC3)n[nH]2)c(Br)c1 8756783 YANHHAKGFCNGMV-UHFFFAOYSA-N 395.326 4.264 0 40 GIAB O=C(NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1 9040016 SUKINAWIINPQJM-GFCCVEGCSA-N 395.356 4.019 0 40 GIAB CN(Cc1ccsc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9514011 LRZWUQZVXWREDX-FQEVSTJZSA-N 377.465 4.475 0 40 GIAB O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(NC(=O)c2ccco2)c1 11361488 GTSAADBPJXPHCW-UHFFFAOYSA-N 380.375 4.273 0 40 GIAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@@H](c2nc3ccccc3cc2N)C1 12088073 WPNPZRGQMRUCBS-MRXNPFEDSA-N 378.476 4.257 0 40 GIAB Cc1c(Cl)cnc(NC(=O)CSc2nc(C3CCCC3)n[nH]2)c1Cl 12103782 RTSZKRJFJVPFGU-UHFFFAOYSA-N 386.308 4.203 0 40 GIAB CC[C@H](CO)NC(=O)C1(Cc2ccccc2-c2ccc(C)cc2C)CCOCC1 12231608 QDIBTIIPWSQKDR-OAQYLSRUSA-N 395.543 4.197 0 40 GIAB COc1cccc(-c2nc(C(=O)N[C@@H](C)c3cccc(F)c3)cs2)c1OC 12777308 TUBNJRXJIXUXDB-LBPRGKRZSA-N 386.448 4.457 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1)c1ccccc1 12897932 ZBSLAEPMBFTWIP-LJQANCHMSA-N 397.475 4.079 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1 12919249 HBAXEYXUYJTFKC-UHFFFAOYSA-N 391.324 4.485 0 40 GIAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)C[C@@H]3C=CCC3)cc2)n1 13228139 ZOZHTAULFCYHPA-GOSISDBHSA-N 384.483 4.487 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)CCn3ccc4ccc(F)cc43)c2c1 13719240 YTFIDKPGMRMPGL-UHFFFAOYSA-N 379.435 4.019 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944390 GSGPMFUXKIITEJ-NSHDSACASA-N 392.912 4.087 0 40 GIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)C(C)(C)C)cc1 14140969 UHBAOOPBKZYMEJ-UHFFFAOYSA-N 392.455 4.320 0 40 GIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 14197331 MSEFPQPVPFYFCT-SFHVURJKSA-N 399.491 4.194 0 40 GIAB CCOCCCNc1nnc(Sc2ncnc3sc(C)c(C)c23)s1 14242497 SUCQYNXBLIXBTO-UHFFFAOYSA-N 381.552 4.149 0 40 GIAB O=C(OC[C@H]1CC1(Cl)Cl)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14846440 CGMXFAQZULGONR-LLVKDONJSA-N 383.250 4.241 0 40 GIAB O=C1/C(=C\c2ccc(F)cc2)S(=O)(=O)[C@H](c2ccccc2)N1c1ccccc1 16478439 WJANRQIXOYFUAJ-GFCAVMEOSA-N 393.439 4.327 0 40 GIAB COc1ccc(CCN2CC[C@@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)cc1 19704585 BTIWXYZNFFDVCB-GOSISDBHSA-N 395.478 4.168 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3ccccc3O)[C@@H]2c2cccs2)cc1 21444041 DEWSYIJNHZYYCJ-IIBYNOLFSA-N 392.480 4.495 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc3c(nc4sccn43)s2)c1 22740557 MAAAVGDITNVSAD-SNVBAGLBSA-N 387.486 4.119 0 40 GIAB O=C(c1ccoc1)N1CCC[C@@H](C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1 23112217 GSOBJIBRZJSPTF-VQIMIIECSA-N 386.879 4.149 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)NCC1(c2ccccc2)CC1 24832823 RVXJEGFSEGAJOP-UHFFFAOYSA-N 394.696 4.329 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(Br)c1)C(C)C 28092064 IWNUBRCXEVPOLT-QGZVFWFLSA-N 389.293 4.151 0 40 GIAB Cn1c(NC(=O)c2ccc(COc3ccc(F)cc3F)o2)nc2ccccc21 28227347 QVKYRJDLFHXNAD-UHFFFAOYSA-N 383.354 4.276 0 40 GIAB CCN(CC)[C@@H](CNC(=O)CSc1ccncc1)c1ccccc1Cl 32316054 DBTAQADJKKKIDI-SFHVURJKSA-N 377.941 4.026 0 40 GIAB O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CC(=O)N(c2ccccc2F)C1 32674685 YVBTXBZZLCQKTF-LLVKDONJSA-N 387.461 4.002 0 40 GIAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)nc(C)c1C 32894012 YUOXJHYIYZHRSP-INIZCTEOSA-N 397.544 4.269 0 40 GIAB CCOc1cc(C(=O)N[C@@H](C)c2cccc(F)c2)cc(Br)c1OC 32983544 WQKXPQPAKGRZEK-NSHDSACASA-N 396.256 4.487 0 40 GIAB O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1cccc(C(=O)O)c1 33000069 YXRXFXFQBYAPEV-UHFFFAOYSA-N 385.807 4.050 0 40 GIAB Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)n1 33623550 BQAZREFVKVYPIF-UHFFFAOYSA-N 380.473 4.097 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(OC)c2)cc1 36148800 IOLSIGZZHGLDFW-UHFFFAOYSA-N 383.469 4.099 0 40 GIAB COc1cccc(/C=C/C(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)c1 40090753 FXFDNAYHSCFSBW-ZJVMWOEPSA-N 384.907 4.315 0 40 GIAB Cc1ccc(OCCN(C)C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 40104454 WUTHFEHFKBYBHN-UHFFFAOYSA-N 393.443 4.383 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCOc1cccc(Cl)c1 48310240 NTKISFJCMMOINB-UHFFFAOYSA-N 383.879 4.228 0 40 GIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1sccc1-c1ccccc1 48324537 USJGIOPSHLAABP-GOSISDBHSA-N 398.553 4.280 0 40 GIAB COc1cc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)ccc1OC1CCCC1 48339341 JHSURGAFGNDTNZ-AWEZNQCLSA-N 383.444 4.236 0 40 GIAB CN(Cc1ccc(F)cc1)C(=O)CSc1nc2cc(Cl)ccc2n1C 48344459 HOAJOKOEPYXJPY-UHFFFAOYSA-N 377.872 4.117 0 40 GIAB CCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccncc2)c1OC 48368469 LKJANSRCYVDCFW-OAQYLSRUSA-N 375.428 4.260 0 40 GIAB COc1ccc(C2(C(=O)Nc3ccc(-n4cncn4)c(F)c3)CCCCC2)cc1 65626911 QHKXAWLUJIBCJV-UHFFFAOYSA-N 394.450 4.256 0 40 GIAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)c[nH]c12)Nc1ccccc1 71328172 YRWZJXGOYWKKFA-UHFFFAOYSA-N 378.432 4.495 0 40 GIAB CCN(CC)C(=O)CN1CCC[C@H](c2cccc(Cc3cccc(C)c3)n2)C1 72348757 DSHFNVPNZKRIKI-NRFANRHFSA-N 379.548 4.029 0 40 GIAB O=C(COc1ccccc1)N1CCC[C@H](c2cccc(Cc3ccccc3)n2)C1 72349065 HIJNUIVPTYPECM-NRFANRHFSA-N 386.495 4.457 0 40 GIAB COc1cccc(-c2noc([C@@H]3CCN(Cc4ccc5ncccc5c4)C3)n2)c1 72369899 KWGDUAWYJQYBAH-LJQANCHMSA-N 386.455 4.283 0 40 GIAB O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2 77200979 TZTZJFUKCTZGGD-DUKHMXAISA-N 382.426 4.007 0 40 GIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CSc2ccccc2O1 83854355 QJPBMBJPJVQYBP-HNNXBMFYSA-N 382.407 4.263 0 40 GIAB Cc1nc(C)c([C@H](C)N(C)S(=O)(=O)c2ccccc2OC(F)(F)F)s1 84062177 FAOQYPQFXBTASU-JTQLQIEISA-N 394.440 4.040 0 40 GIAB O=C(NCCSCc1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1 95471159 SXWMWFRGHDGCNZ-QGZVFWFLSA-N 398.311 4.183 0 40 GIAB Cc1occc1C(=O)NCC(=O)Nc1ccc(N[C@@H](C)c2ccccc2)cc1 95955620 KFNBCPXXOPXEQV-HNNXBMFYSA-N 377.444 4.130 0 40 GIAB O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCCC1)c1ccc(F)cc1 96983358 WFZRRWGTTUAGII-XMHGGMMESA-N 386.854 4.263 0 40 GIAB Cc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc2C)cc1C 102207917 ZWSUMOXSZRDKKK-OTRWWLKZSA-N 382.485 4.197 0 40 GIAB COc1ccc(S(=O)(=O)N(C)Cc2cccc3ccccc23)cc1Cl 223733268 MMWXCZOMXLMHKB-UHFFFAOYSA-N 375.877 4.323 0 40 GIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)s1 223999920 FTVPKQWRWAAANR-RTBURBONSA-N 395.509 4.357 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)c(C)c1 224588266 CFSGUCRMBYPEMO-UHFFFAOYSA-N 391.533 4.010 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCCCCC4)cc3)ccc21 225058554 PMAJYWVLUZATGO-UHFFFAOYSA-N 395.528 4.228 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225128810 ZHMNZOOFTNPSGY-PMACEKPBSA-N 396.531 4.014 0 40 GIAB COc1ccc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc2c1 225659096 FONCSCWTAYYWGQ-UHFFFAOYSA-N 395.402 4.346 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@](C)(CC(C)C)OC)ccc1OCC(C)C 225793144 SDTBCJHIKOBCCP-NRFANRHFSA-N 379.497 4.288 0 40 GIAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(C(C)C)cc3)n2)cc1 225823415 WRAAXVJCOIMDGH-UHFFFAOYSA-N 382.489 4.355 0 40 GIAB COc1cc([C@H]2C[C@@H](NC(=O)C(C)C)[C@@H]3CCC[C@H]3O2)ccc1OC(F)F 257246193 ISZITQFIKPBCJN-KLZNWCGWSA-N 383.435 4.068 0 40 GIAB C[C@H](O)[C@@H](O)[C@H](Nc1ccc(OC2CCCC2)cc1)c1ccc(F)c(F)c1 257297092 RFUPCNCCAHIVBZ-JDORSLCVSA-N 377.431 4.181 0 40 GIAB COc1ccc(F)cc1-c1ccc2nc([C@H]3CCCN(CC4CC4)C3)nn2c1 306132111 KYSVSRYEMAUVHB-KRWDZBQOSA-N 380.467 4.133 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H](N2CCc3ccccc3C2)C1 408613601 YRVWVZBFXPERER-IBGZPJMESA-N 384.907 4.012 0 40 GIAB CC[C@H](C)Oc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1 409393673 RYSRFXNOWLWFIU-DKNZLLBESA-N 378.497 4.251 0 40 GIAB O=C(Nc1cccc2ocnc12)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 585081159 GPFSFGLBSCPQHC-GFCCVEGCSA-N 390.365 4.097 0 40 GIAB Cc1cc(NC(=O)C2(c3cccc(OC(F)(F)F)c3)CCC2)cc(C(N)=O)c1 653863217 JAQRSLVZVXSJKC-UHFFFAOYSA-N 392.377 4.053 0 40 GIAB Cc1cc(C(=O)NC[C@H](C)c2ccncc2)c2cc(Br)ccc2n1 674129671 VUWOYFUIQROEJT-LBPRGKRZSA-N 384.277 4.234 0 40 GIAB COC(=O)c1ccc([C@@H](OC(=O)Cc2ccc(OC)cc2C)C(F)(F)F)cc1 1127264347 CSAPGGSEWXWZJQ-GOSISDBHSA-N 396.361 4.180 0 40 GIAB CCOC(=O)c1ccc(-c2c(C)oc3cc(OC(C)=O)c(CC)cc3c2=O)o1 630540 AHJZAWGUUJYRSB-UHFFFAOYSA-N 384.384 4.026 0 40 GIAB biogenic C[C@@H](CN(C)Cc1ccccc1)OC(=O)COc1ccc(Cl)cc1Cl 2180657 WXMUZYHQKYNBOO-AWEZNQCLSA-N 382.287 4.436 0 40 GIAB CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3Br)nc2C1 2488243 RSGYABFVWPZYLJ-UHFFFAOYSA-N 379.279 4.313 0 40 GIAB CSc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 2759595 UAPZRSSVVXRFGN-RGEXLXHISA-N 378.453 4.411 0 40 GIAB Nc1c(C(=O)N2CCc3ccccc3C2)sc(=S)n1CCc1ccccc1 3018680 QDHODDIHFQLUBY-UHFFFAOYSA-N 395.553 4.302 0 40 GIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)ccc1Cl 3239178 QWTNIKAZYPBNRK-UHFFFAOYSA-N 388.634 4.451 0 40 GIAB CC[C@H]1CCCCN1C(=S)NC(=O)c1cc(Br)ccc1Cl 3258866 IFMXVPDSPGZMOP-NSHDSACASA-N 389.746 4.382 0 40 GIAB O=C(COC(=O)c1ccc(Br)o1)Nc1cc(Cl)cc(Cl)c1 3317503 GIKZNZZATSKBNS-UHFFFAOYSA-N 393.020 4.144 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C 3349731 YZWYJRHOZLQAER-UHFFFAOYSA-N 391.467 4.442 0 40 GIAB Cc1ccc(C(=O)COC(=O)[C@H]2[C@@H](C(=O)c3ccccc3)[C@H]3CC[C@@H]2C3)cc1 4179265 NRXDZZLEASUNPG-YUVXSKOASA-N 376.452 4.266 0 40 GIAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4)ncnc32)c(C)c1 4341736 OZJCTGHWWZUQAD-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3C)cc2)cc1 5332492 UXUGBSRGTWTTHS-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)NCc1ccccc1 5414287 MZRJUGVBHCPVQW-ICSRJNTNSA-N 382.479 4.021 0 40 GIAB biogenic,in-vitro O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Br 5691326 CUPDELIJOYIRON-UHFFFAOYSA-N 377.278 4.391 0 40 GIAB C[C@H]1CN(C(=O)CCC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2S1 6857702 VOABWBCRINWCIZ-QFBILLFUSA-N 394.540 4.488 0 40 GIAB Cc1[nH]c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc1Cc1ccccc1 6931706 WRZKFYXIYZKWAM-HXUWFJFHSA-N 377.513 4.421 0 40 GIAB O=Cc1cn(CC(=O)Nc2ccc(F)cc2F)c2ccc(Br)cc12 6969806 JFTXQDIZIOMECU-UHFFFAOYSA-N 393.187 4.133 0 40 GIAB O=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 6999957 LPBJENFCCGXRFO-UHFFFAOYSA-N 390.819 4.478 0 40 GIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)O[C@H](C)CC)C1=O 7078455 OIHOKDXHPGJETQ-GRSAQOKDSA-N 391.489 4.242 0 40 GIAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCc2ccccc2C1 7307920 JJKIZLDVTQABMN-UHFFFAOYSA-N 375.799 4.106 0 40 GIAB CCOC(=O)c1oc2ccccc2c1COC(=O)Cc1c[nH]c2ccccc12 7339407 HFXDVYOFBBZYKZ-UHFFFAOYSA-N 377.396 4.377 0 40 GIAB Cc1ccccc1N(CC(=O)Nc1ccc(-c2ccccc2)cc1)S(C)(=O)=O 7477071 WNQNRAWWQATSFJ-UHFFFAOYSA-N 394.496 4.067 0 40 GIAB CN(C)C(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1 7736894 IOYHBCZCITYRNX-UHFFFAOYSA-N 390.439 4.198 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 7903968 FRMIUIRTHYGWOJ-UGSOOPFHSA-N 382.533 4.165 0 40 GIAB COc1cc(CN(C)C(=O)c2c(C)noc2C)ccc1OCc1ccccc1 8131565 SDIAXSJIKGSCSN-UHFFFAOYSA-N 380.444 4.151 0 40 GIAB Cc1ccc(C(C)C)c(OCc2ccc(-c3nc4c5cn[nH]c5ncn4n3)o2)c1 8549793 DTCQKYGVFIFIBV-UHFFFAOYSA-N 388.431 4.271 0 40 GIAB Cc1csc(=O)n1CCSc1ncc(-c2ccc(Br)cc2)[nH]1 8719780 ATOLYQTZDRBEBC-UHFFFAOYSA-N 396.335 4.163 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1CN1CCCCC1 10281899 OQGBWPPGABATAM-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(F)c(Cl)c1 10321484 LSPUKGCOMDLOJB-CYBMUJFWSA-N 384.838 4.318 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1ccc(F)cc1)N(C)C 10329558 GSZAUEOCAQQBCR-FQEVSTJZSA-N 380.463 4.410 0 40 GIAB Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)c1 12062361 KIDGONYZEPCVDF-UHFFFAOYSA-N 384.501 4.467 0 40 GIAB COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)[nH]n2)c1 12147237 NNSLFCDOTCICFN-CQSZACIVSA-N 391.471 4.074 0 40 GIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccncc3C)cc2n1 12223021 XUSXWSRGBHBHFQ-INIZCTEOSA-N 375.398 4.097 0 40 GIAB Cc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1 12293447 XSFOFHBZXMJTLD-WOJBJXKFSA-N 387.907 4.033 0 40 GIAB CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1Cc1ccc(OC)cc1 12415957 VMQQSURIROHROF-DYESRHJHSA-N 384.501 4.024 0 40 GIAB COc1cc(C(=O)Nc2ccccc2N2CCCCCC2)cc(OC)c1OC 12527078 NXFVLSFRVXNQGC-UHFFFAOYSA-N 384.476 4.345 0 40 GIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3ccc(C(F)(F)F)cn3)ccc21 12544973 REYLZBGNSOHLIZ-LLVKDONJSA-N 394.418 4.373 0 40 GIAB Cc1sc2nc(CN3CCCC3)nc(Nc3ccc4c(c3)OCO4)c2c1C 12553894 XUBQTOAJVMFNKA-UHFFFAOYSA-N 382.489 4.376 0 40 GIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N[C@H]1CCc2ccccc21 12580228 ONNJQRSBEFHCNX-NRFANRHFSA-N 397.478 4.419 0 40 GIAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccccc1Cc1ccccc1 12582597 HLDZAISBAQAKNB-UHFFFAOYSA-N 391.496 4.042 0 40 GIAB CCOc1cc(C(=O)Nc2ccc(C(=O)OC)cc2C)ccc1OC(F)F 12749018 GGXNIBSPVAVDIA-UHFFFAOYSA-N 379.359 4.034 0 40 GIAB c1coc(Cn2c(SC[C@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 12782167 YFYILZOUZMPHGX-OAHLLOKOSA-N 380.473 4.339 0 40 GIAB CSc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1 12882700 ZEALUZKQBIPEBD-UHFFFAOYSA-N 395.484 4.223 0 40 GIAB COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)oc2c1 12900127 UOOWJYCQHJSZHP-UHFFFAOYSA-N 395.455 4.423 0 40 GIAB biogenic CCOc1ccc(OCCNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)cc1 12980660 TUHTZEQXCSNELH-NTUHNPAUSA-N 399.487 4.090 0 40 GIAB Cc1ccc([C@H](OC(=O)CCNC(=O)c2ccccc2Cl)C(F)(F)F)o1 12987553 DICCGSCTEVTQSC-HNNXBMFYSA-N 389.757 4.208 0 40 GIAB CCc1sc(C(=O)Nc2ccc(Br)cc2C(=O)OC)cc1C 13000068 DEBVUIOGIGNDBI-UHFFFAOYSA-N 382.279 4.420 0 40 GIAB COC[C@H](C)n1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O 14167369 MJYRUDXBYNTFSX-HNNXBMFYSA-N 384.501 4.213 0 40 GIAB C[C@@H](NC(=O)CCc1nc(-c2ccsc2)no1)C12CC3CC(CC(C3)C1)C2 14189367 FAEUGHBGARURTA-BUBBNXEVSA-N 385.533 4.452 0 40 GIAB O=c1c(Cl)c(N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1 15346359 YAQWSBDNONEHBG-UHFFFAOYSA-N 379.891 4.345 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)C[C@H]1C=CCC1 19017483 VGAKSZCBHTUNFV-KZDDHRSZSA-N 380.532 4.128 0 40 GIAB CCC12CN3CC(CC)(CN(C1)C3c1ccc(OCc3ccccc3)cc1)C2=O 19327357 HYTVWBYSTYPELS-UHFFFAOYSA-N 390.527 4.271 0 40 GIAB Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(Cl)ccc3C)n2)cc1 20095460 MRJDECZIBDBIBN-OAHLLOKOSA-N 381.863 4.380 0 40 GIAB COc1ccc(-c2cc3n(n2)[C@H](C(=O)Nc2cccc(Cl)c2)CC(O)=N3)cc1 20718020 VUGVGGXHONIFEY-KRWDZBQOSA-N 396.834 4.384 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)C1=C(c2ccccc2)SCCO1 20720069 JMVGIBFBKBWXGW-GOSISDBHSA-N 398.528 4.055 0 40 GIAB Cc1csc(CNC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)n1 21482604 FRGCQWFOUGSOSA-UHFFFAOYSA-N 391.500 4.374 0 40 GIAB Cc1nc2sc([C@@H](c3ccc(F)cc3)N3CCc4ccccc4C3)c(O)n2n1 23157565 AIJSXSYGAXGSEL-GOSISDBHSA-N 394.475 4.092 0 40 GIAB CC(=O)Nc1ccc(C(=O)[C@H](C)Oc2ccc(Br)cc2F)cc1 23645158 YYMFYLDIYFWONM-JTQLQIEISA-N 380.213 4.197 0 40 GIAB Cc1cc(C)cc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)c1 27746785 OXSVDMPOFDIVGU-HXUWFJFHSA-N 386.561 4.477 0 40 GIAB COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)cc1 32117793 UGRSHJASDGBWIM-UHFFFAOYSA-N 381.379 4.467 0 40 GIAB CC[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1 33473650 CWKKZVFRWCACLL-AQRXXJNJSA-N 394.496 4.033 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccccc3)c2)cc1F 36390608 CNUCETATPQYVOF-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C1C[C@@H](c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F 38671114 QTEPKXGPOTXBMH-GFCCVEGCSA-N 389.789 4.184 0 40 GIAB COC(=O)c1ccc2nc(NC(=O)Nc3cc(Cl)ccc3OC)sc2c1 38671424 QCMMSDGIQOOKAV-UHFFFAOYSA-N 391.836 4.389 0 40 GIAB O=C(Cc1ccccc1F)Nc1ccnn1Cc1cccc(Br)c1 44532531 LTJLLTRCUFNTGT-UHFFFAOYSA-N 388.240 4.014 0 40 GIAB O=C(Cc1csc(Nc2ncccn2)n1)Nc1ccc2c(c1)Cc1ccccc1-2 49029424 KPSUNYMBCOXZDW-UHFFFAOYSA-N 399.479 4.429 0 40 GIAB C[C@@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1cccs1 53974336 IEGQUWURTLXILQ-SECBINFHSA-N 383.267 4.165 0 40 GIAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3Cl)n2)cc1C 57427532 STDSKXQQPDHZOH-UHFFFAOYSA-N 381.863 4.128 0 40 GIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)Nc1cccc(F)c1 57486592 NQCMTLOISOTWSH-UHFFFAOYSA-N 380.354 4.122 0 40 GIAB O=C(NCCSC1CCCC1)Nc1cccc(NC(=O)c2cccnc2)c1 65493614 MKMQSYADAJIIBE-UHFFFAOYSA-N 384.505 4.131 0 40 GIAB C[C@@H](OCCCNC(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccccc1 67041778 BSIYEXASUITJHS-UTKZUKDTSA-N 386.467 4.077 0 40 GIAB C[C@H]1CCCN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 68821181 KTWGXFBPVTTYCY-NHYWBVRUSA-N 386.439 4.157 0 40 GIAB CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)Cc1ccc(Cl)cc1 71980545 IFUXZUWQTIBNJQ-FIWNRLKKSA-N 393.911 4.127 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(Cc3ccccn3)C2)n1 72345976 IWVPEOKCDLJTRC-INIZCTEOSA-N 379.895 4.154 0 40 GIAB O=C(NC1(c2nc(-c3cccs3)no2)CCCCC1)[C@H]1COc2ccccc21 89857821 OSOYXUOYHGBHRH-HNNXBMFYSA-N 395.484 4.250 0 40 GIAB O=C(/C=C/c1ccc(Br)s1)Nc1ccnn1Cc1cccs1 95948002 IXNHQGUBSLJFTR-GQCTYLIASA-N 394.319 4.469 0 40 GIAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1C 95951199 ATOOZZDFCWLBMW-UHFFFAOYSA-N 399.343 4.121 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)c1C 100586535 QNWKMDHFKUGZAL-SPLOXXLWSA-N 382.533 4.394 0 40 GIAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 165719352 KMMXPMJYTQPONF-IDPBPBMLSA-N 388.467 4.091 0 40 GIAB COc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 205622176 ISLOBICNEQMQJL-RGEXLXHISA-N 376.412 4.006 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 219304251 LJUURBJHNPWSAM-OAHLLOKOSA-N 399.878 4.399 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)c1 223620573 SOZHFWZLGBDPEW-UHFFFAOYSA-N 399.516 4.298 0 40 GIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223866263 PBPWTORVMCJVPD-PMACEKPBSA-N 378.501 4.347 0 40 GIAB Cc1ccc(C(=O)NCc2ccc(Cl)cc2)c(I)c1 225012140 PFVLHWDGEHQABC-UHFFFAOYSA-N 385.632 4.183 0 40 GIAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl 225130236 NNRKCPDSZJBJEA-UHFFFAOYSA-N 398.812 4.330 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225491156 ZTFSGLOGJVFZRZ-UWJYYQICSA-N 384.495 4.090 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225667564 CKFMKXKPHDUFPX-GCJKJVERSA-N 398.522 4.399 0 40 GIAB CC[C@@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C(=O)OC 225807537 KZWIPDTVVDPCMH-VTJXTGGHSA-N 377.481 4.184 0 40 GIAB CN(C)Cc1cccc(-c2cccnc2C(=O)NCc2ccc(Cl)cc2)c1 257231229 GFWCBQXXUSNIEN-UHFFFAOYSA-N 379.891 4.394 0 40 GIAB O=C(Nc1ccccc1F)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408697825 JYAZQEDKUCGTDX-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB Cc1sc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)nc1-c1ccccc1 408738663 UJXMLIIKIREARY-AWEZNQCLSA-N 395.484 4.372 0 40 GIAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=S)o2)cc1 409175065 YZQNVHXOLXQNSY-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB S=C(Nc1ccc(I)cc1)Nc1ccc2conc2c1 409201567 WKAVSNRNOCLTNN-UHFFFAOYSA-N 395.225 4.241 0 40 GIAB CCc1nc(-c2ccccc2NC(=O)c2ccc(O[C@H]3CC3(F)F)cc2)n[nH]1 528900243 FFZGJAGVWJHZPT-INIZCTEOSA-N 384.386 4.073 0 40 GIAB O=C([C@H]1CCCc2nc[nH]c21)N1CCc2nc(-c3ccccc3Cl)sc2C1 574501779 CISNFKYEVXLARP-ZDUSSCGKSA-N 398.919 4.191 0 40 GIAB Cc1ncc(CN2CC[C@@]23CCCN(C(=O)c2cc(Cl)ccc2F)C3)s1 585101769 FDLJBBDBYHBSCX-LJQANCHMSA-N 393.915 4.125 0 40 GIAB O=C(NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1)OC1CCCC1 585102734 CEUJZCXXUDGDAO-UHFFFAOYSA-N 378.463 4.378 0 40 GIAB Cn1ncc(C2CCC2)c1C(=O)Nc1cccc(Cc2nc3ccccc3[nH]2)c1 616423473 DGNMXFMAKXKPDR-UHFFFAOYSA-N 385.471 4.407 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC(F)(c2ccccc2F)C1)C(C)(C)C 1569793309 FYVWUWARQBUHRF-INIZCTEOSA-N 396.478 4.162 0 40 GIAB CC1(C)C[C@@H]2CN(Cc3ccc4c(c3)OCCO4)CC[C@@H]2N1c1cccc(F)c1 1615129830 WZJIYOUVWCKNGD-NQIIRXRSSA-N 396.506 4.476 0 40 GIAB CCOc1ncccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1 1615160856 TYCPROVCXWOUPY-PMACEKPBSA-N 397.494 4.282 0 40 GIAB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Cl)NC(=O)N1C 855627 VLKCGJZSUVHKET-IBGZPJMESA-N 384.863 4.096 0 40 GIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCC[C@H](C)C3)n12 877143 TWPSPQCHTMOSIQ-AWEZNQCLSA-N 382.533 4.104 0 40 GIAB Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(C(=O)OC(C)C)c3)sc2n1 950124 HYIXJTQVQDONCO-UHFFFAOYSA-N 383.473 4.313 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)c2C)c1 1343586 ROKOHWWCELWJJC-FQEVSTJZSA-N 379.460 4.141 0 40 GIAB Cc1ccc(OCCSC(=S)N(C)C)c(CSC(=S)N(C)C)c1 1615385 BMQLVATYFSUWFV-UHFFFAOYSA-N 388.649 4.033 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1cccc2ccccc12 1948921 OYRDRCLPCFSTRB-UHFFFAOYSA-N 384.229 4.398 0 40 GIAB CCOC(=O)c1c(N[C@@H]2SC(=O)N(c3ccccc3)C2=O)sc(C)c1C 2424292 LWYWZWMNKFSDGJ-OAHLLOKOSA-N 390.486 4.180 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(F)cc3)N2C1=O 2463508 CFFVZYSEFIXFAL-WBVHZDCISA-N 390.480 4.064 0 40 GIAB O=C(Nc1ccccc1Br)c1ccn(COc2ccccc2F)n1 2786660 DXSWIVXHTIWHHB-UHFFFAOYSA-N 390.212 4.074 0 40 GIAB O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)N=C2CCCCCN12 3182685 FNIREFILHASTKF-XSFVSMFZSA-N 383.455 4.090 0 40 GIAB CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1c(CC)cccc1CC 3428325 OJZVIEJMOOELPS-UHFFFAOYSA-N 396.516 4.109 0 40 GIAB COc1ccc(Cc2noc(-c3cccc(Br)c3)n2)cc1OC 3583523 UACBRWIMLOGVLI-UHFFFAOYSA-N 375.222 4.107 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)C[C@H](C)Sc2ccccc21 4162740 KRJWIIHHBCQYRI-LBPRGKRZSA-N 390.892 4.205 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 4816405 BXBBGLCPELGZSR-NRFANRHFSA-N 396.443 4.445 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc4ccccc4c3)c2C(N)=O)C1 6250380 CBHHAWGSXKTDIK-CYBMUJFWSA-N 394.496 4.143 0 40 GIAB Cc1ccc2c(CC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)coc2c1C 6987455 RPAGWUJNKMJDHS-UHFFFAOYSA-N 396.531 4.233 0 40 GIAB CC1CCC(N(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1 7240360 UNKPHOLIDMJSBH-UHFFFAOYSA-N 375.472 4.036 0 40 GIAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 7268684 JSNBIXNKOMWQGU-UHFFFAOYSA-N 384.741 4.296 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1 8290979 FGQJWMNWXSRNQH-UHFFFAOYSA-N 391.515 4.238 0 40 GIAB CC(=O)Nc1ccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1 8501865 DBMLPHRNPPOHBI-OAQYLSRUSA-N 398.459 4.130 0 40 GIAB C[C@H](C(=O)c1ccc(OC(F)F)cc1)n1nc(-c2ccncc2)oc1=S 8534831 RKSGWKWOUNRJSS-SNVBAGLBSA-N 377.372 4.313 0 40 GIAB O=C(NCCSCc1ccco1)C1CCN(Cc2cccc(Cl)c2)CC1 9063308 BNIAOINCRATHFW-UHFFFAOYSA-N 392.952 4.195 0 40 GIAB O=C(C[C@@H]1Nc2ccccc2OC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9096652 LYBLGMMIBKYOQF-ZDUSSCGKSA-N 384.741 4.087 0 40 GIAB COc1ccc2cc(CN(C)CC(=O)NCc3ccc(C)c(F)c3)ccc2c1 10130989 UYYKDRSWWXTCLZ-UHFFFAOYSA-N 380.463 4.044 0 40 GIAB COCCOc1ccccc1C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1 10280668 XBWVPCUTONWFGH-UHFFFAOYSA-N 396.487 4.027 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NS(=O)(=O)c1ccccc1 10315228 BOSHBURWPFMWJB-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB O=C(NC1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1)c1ccccc1 10557888 HMKGUYLSWLUDGV-UHFFFAOYSA-N 399.494 4.465 0 40 GIAB CCS(=O)(=O)c1ccc(NCC(=O)Nc2ccccc2-c2ccccc2)cc1 11038764 DWPVIJPWUUPVPF-UHFFFAOYSA-N 394.496 4.198 0 40 GIAB CCOC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1 11214481 ZNGMSOMUGYYUJQ-UHFFFAOYSA-N 393.399 4.353 0 40 GIAB COc1ccc(CNC(=O)CNc2ccccc2-c2ccccc2)cc1OC 11618777 QJXBHMDBIURIHA-UHFFFAOYSA-N 376.456 4.099 0 40 GIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 12311523 DPSPPFUEFRRXDU-ZTNFWEORSA-N 392.467 4.336 0 40 GIAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1 12390708 BVXWZDUKMJOOFX-HXUWFJFHSA-N 375.428 4.314 0 40 GIAB Cc1sc2ncnc(N3CCC(C(=O)N(C)Cc4ccccc4)CC3)c2c1C 12727285 NHBIMXLYTNSXDR-UHFFFAOYSA-N 394.544 4.183 0 40 GIAB CN1CCCN(C(=O)c2ccccc2C(F)(F)F)c2nc3ccccc3nc21 12906583 JLEFLQHIAFBHNH-UHFFFAOYSA-N 386.377 4.135 0 40 GIAB CC(=O)NCCc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)s1 12928296 FFICPIFPYWOIQK-UHFFFAOYSA-N 394.905 4.196 0 40 GIAB O=C(/C(=C\c1ccccc1)n1ccccc1=O)N1CCC(Cc2ccccc2)CC1 13899082 WCHXNHWHGITKBW-HIXSDJFHSA-N 398.506 4.328 0 40 GIAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1OC 14187376 QLDIJTACLZHOGO-FQEVSTJZSA-N 397.496 4.383 0 40 GIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 16019642 FWFOSAUZBJDPFS-UHFFFAOYSA-N 390.439 4.242 0 40 GIAB CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC[C@@H](C)C2)cc1 16690046 DJFLBCRAOWZTBJ-RDTXWAMCSA-N 384.549 4.443 0 40 GIAB Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)n(-n2cccc2)c1=S 16777767 QTGCKUFTJUUOLS-UHFFFAOYSA-N 389.484 4.141 0 40 GIAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 18243949 XMZARZWBSKCLII-IAGOWNOFSA-N 397.858 4.281 0 40 GIAB O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2sccc2[C@H]1c1cccs1 19343113 OAEWDCXMKGBKGZ-AWEZNQCLSA-N 383.420 4.339 0 40 GIAB CN(C(=O)c1cc2ccccc2o1)C1CCC2(CC1)CNCc1ccccc1O2 19586734 RBONFQGFTKYDNO-UHFFFAOYSA-N 390.483 4.368 0 40 GIAB Cc1nc(CC2CCN(C(=O)Cc3ccccc3)CC2)cc(NC2CCCC2)n1 19754747 IJWWIMBNQVBAGB-UHFFFAOYSA-N 392.547 4.163 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)cc1Cl 20458408 GUUMTMWHIKDASR-SFHVURJKSA-N 391.851 4.321 0 40 GIAB COc1ccc(Oc2cc(NC(=O)[C@H]3Cc4ccccc4O3)ccc2OC)cc1 22983764 RVBIDATZJQCDEN-JOCHJYFZSA-N 391.423 4.438 0 40 GIAB C[C@H](Sc1cccc[n+]1[O-])c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 23515430 RQOLPZFWOQZSRN-LBPRGKRZSA-N 381.482 4.138 0 40 GIAB O=C(c1ccc(-n2ccnc2)nc1)N1CCCC[C@@H]1c1nc2ccccc2s1 24767818 KCWXRGUBKLTNLK-QGZVFWFLSA-N 389.484 4.244 0 40 GIAB COc1ccc(-c2cc3ncn(C[C@H](O)c4ccc(F)cc4)c(=O)c3s2)cc1 25308431 BFMZJRUSXQGIKH-SFHVURJKSA-N 396.443 4.006 0 40 GIAB Cc1ccc([C@H](CNC(=O)COc2ccc(F)cc2)N2CCCCCC2)cc1 27584443 CLSUSAIESXQVJD-QFIPXVFZSA-N 384.495 4.246 0 40 GIAB CCOc1cc(CN[C@@H](c2ccccc2)c2nccn2C)cc(Cl)c1OC 30643256 OPOIVZYEZLSKPT-IBGZPJMESA-N 385.895 4.360 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(OC(=O)c3cnc4onc(C)c4c3)cc2)c1 30939361 ISSSKWCRLUAOGP-UHFFFAOYSA-N 387.395 4.311 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)no2)cc1 32624238 JCJPOEHTNSOLRR-OAHLLOKOSA-N 381.432 4.158 0 40 GIAB COc1cccc(-n2nnc(C(=O)Nc3ccc(OC4CCCC4)cc3)c2C)c1 33014107 YWCRJLJGAFDTEL-UHFFFAOYSA-N 392.459 4.158 0 40 GIAB Cc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(Cl)c(F)c4)no3)n2)cc1 33300383 HESZFZPMKVSOMS-UHFFFAOYSA-N 382.782 4.050 0 40 GIAB CCOC(=O)C1=C(C)N=C(SCC(C)C)N[C@@H]1c1ccccc1OCC 33698929 ZOGLCKPMGUHFIM-GOSISDBHSA-N 376.522 4.312 0 40 GIAB CC(C)NC(=O)CSc1nc2ccccc2n1Cc1c(F)cccc1Cl 35291057 POJQODACZHLSRU-UHFFFAOYSA-N 391.899 4.494 0 40 GIAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 36397810 OJADMSXOHKZUAB-GOEBONIOSA-N 380.419 4.144 0 40 GIAB CC[C@H](NC(=O)CSCc1c(C)noc1C)c1ccccc1OC(F)F 40089090 GHHRMUZIVRUGIL-HNNXBMFYSA-N 384.448 4.394 0 40 GIAB Cc1ccc(CNC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)s1 40122213 VFQZPWPHTHEAOY-CYBMUJFWSA-N 383.439 4.003 0 40 GIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 44911867 SOQXHZXPOLFZSZ-UHFFFAOYSA-N 394.515 4.331 0 40 GIAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(Cn3ccnc3)cc2)cc1 44916562 KFIBVQPKOYDJSR-UHFFFAOYSA-N 377.488 4.081 0 40 GIAB CCc1ccccc1NC(=O)CN1CCC(c2nc(-c3cccs3)no2)CC1 49403511 CYWVFOFCWJXPIB-UHFFFAOYSA-N 396.516 4.179 0 40 GIAB Cc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F 51315314 RTVAOZGRLWTJIS-UHFFFAOYSA-N 396.296 4.440 0 40 GIAB CC(=O)Oc1cc(C)c2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c1 57291908 MCAFMQIGPUYUBK-UHFFFAOYSA-N 380.396 4.082 0 40 GIAB C[C@@H](CC(=O)N1CC[C@H](OCc2ccccn2)C1)c1ccccc1C(F)(F)F 79110123 OQJXXLJKRYUCAV-RDJZCZTQSA-N 392.421 4.412 0 40 GIAB CC(C)Cn1cc(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)c(C(F)F)n1 89856712 MJHLJWNDIHOAPZ-MRXNPFEDSA-N 393.434 4.287 0 40 GIAB COc1ccc2[nH]cc(C3=CCN(Cc4nccn4CC(F)(F)F)CC3)c2c1 95349658 REGWGNZELOWBKR-UHFFFAOYSA-N 390.409 4.225 0 40 GIAB Cc1nn(C)c(C)c1[C@H]1SCC(O)=Nc2ncn(-c3cccc(Cl)c3)c21 95478622 HVAIGOJZDXLICS-QGZVFWFLSA-N 387.896 4.300 0 40 GIAB COc1ccc(-c2nnc(SCCC(C)(C)O)n2CCc2ccccc2)cc1 95962872 OYUKSNBVAARTMP-UHFFFAOYSA-N 397.544 4.450 0 40 GIAB Cc1cc(C(=O)Nc2ccc(-c3ccccn3)cn2)nn1-c1ccc(F)cc1F 95977631 HQHPPOBBBUEVKO-UHFFFAOYSA-N 391.381 4.168 0 40 GIAB Cc1ccccc1CNc1ccccc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 95997243 MGAVIKFFOYTWNP-LJQANCHMSA-N 391.515 4.337 0 40 GIAB COCCn1c(C(=O)NCc2ccc(Cl)cc2)cc2c1c1ccccc1n2C 96037234 TZUQTWOKVNQCIQ-UHFFFAOYSA-N 395.890 4.363 0 40 GIAB Cc1ncc(CN2[C@H](COc3cccc(C(F)(F)F)c3)[C@@H]3CC[C@@H]2C3)cn1 100112594 NCTYQIORPXTQPL-SZVBFZGTSA-N 377.410 4.236 0 40 GIAB CCOc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@@H](c2ccccn2)N(C)C)CC1 100750197 DEPWMDAOCPZFAD-YYDVJCTNSA-N 395.547 4.319 0 40 GIAB CCCCS(=O)(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 208006242 VOVYUADKHSIDHN-UHFFFAOYSA-N 388.518 4.491 0 40 GIAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1 222907396 DCXIJEQFFJNKOK-OAHLLOKOSA-N 390.886 4.313 0 40 GIAB S=C(NCC1(c2ccccc2)CCCC1)Nc1ccc(N2CCCC2)nc1 223973279 CJBWKJFJFINTOK-UHFFFAOYSA-N 380.561 4.480 0 40 GIAB CCCCCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224053437 GZHYLZUEZBENBC-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225017280 HTIZTBJKXQILRY-PMACEKPBSA-N 380.532 4.260 0 40 GIAB COC(=O)c1cc(NC(=S)NCCSCc2ccccc2)ccc1Cl 225290638 NYOLMPGHADPHRH-UHFFFAOYSA-N 394.949 4.346 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)N[C@@H](c1cccnc1)C1CCOCC1 225621352 IWCGQSNBFKRTGN-LJQANCHMSA-N 395.286 4.051 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225643196 LTELCAZONIEMQS-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cccc(Cl)c1 225739241 GINPHPJJGOOGAJ-UHFFFAOYSA-N 391.652 4.056 0 40 GIAB COc1cccc(-c2nnsc2C(=O)Nc2ccc(Br)cc2)c1 225765937 MNVQVDSHWVUGAT-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB COc1ccc(Br)cc1C(=O)n1c(C)c(C(=O)O)c2ccccc21 226367158 DYRKQHFGOVJTIE-UHFFFAOYSA-N 388.217 4.108 0 40 GIAB Cc1cc(C)c(OCC(=O)Nc2ccc(N)cc2Br)c(Cl)c1 227158521 ZEADACOXKNPWKX-UHFFFAOYSA-N 383.673 4.319 0 40 GIAB CC(=O)N1[C@@H]2CN(C(=O)c3[nH]c4ccc(F)cc4c3C)[C@@H]3CCCC[C@H]1[C@]3(C)C2 257204678 AVVSHHMDXYSHDX-YLTWVVNKSA-N 397.494 4.010 0 40 GIAB O=C(COc1ccc(F)cc1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257242261 IBSCVJQNFXIPID-FQEVSTJZSA-N 398.409 4.286 0 40 GIAB CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cncs1 257265781 MAFNSNXMKJMVFT-VQYHNWKHSA-N 395.572 4.232 0 40 GIAB COc1ccc(CN2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cc1 257323617 WLCLMCAWKBKARR-KMDXXIMOSA-N 378.516 4.412 0 40 GIAB Cc1cc(OC2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(C)n1 390827461 YDJVHGDJYOBWGI-UHFFFAOYSA-N 394.397 4.188 0 40 GIAB CCCCC(=O)Nc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 408624668 YSURBWBNBPZULU-UHFFFAOYSA-N 386.448 4.093 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC=C(C)C[C@@H]2C1=O 408683636 NCWPXIRSSJBXCK-HKUYNNGSSA-N 388.467 4.347 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408707508 JXYGMDSPPMOXIE-HNNXBMFYSA-N 388.389 4.186 0 40 GIAB CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 409024692 ULSBIKCFTVEIDM-LDADJPATSA-N 396.468 4.149 0 40 GIAB C[C@@H]1CCC2=NN(C(=O)c3ccc(C(C)(C)C)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409062456 VECAZDKWKKNVBU-YFROIQMUSA-N 382.426 4.483 0 40 GIAB Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCCC[C@H]1c1cc[nH]n1 554378445 GXQQWBUHBBHWRG-NRFANRHFSA-N 375.476 4.463 0 40 GIAB O[C@@H]1[C@@H](NCCc2c[nH]c3ccccc23)CCC[C@H]1Oc1cccc(Cl)c1 585290486 WVPKHQCRWRNVNU-BHDDXSALSA-N 384.907 4.314 0 40 GIAB COCC[C@@H](Cc1ccco1)NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1611474369 ZUMNMBIHILXUEZ-IBGZPJMESA-N 389.455 4.201 0 40 GIAB CCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)c(C)n1 1615124507 XTDRDKAVQOIRPU-PMACEKPBSA-N 384.499 4.013 0 40 GIAB COc1cccc2c1OC1(CCN(Cc3ncccc3C)CC1)[C@@H]1CCCO[C@@H]21 1615152552 BXQNMMSOXQIEOE-KNQAVFIVSA-N 394.515 4.294 0 40 GIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@H]1CCC[C@@H]1O 1641610480 VQUDGKZPLLQNKZ-PMACEKPBSA-N 384.426 4.075 0 40 GIAB CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N 667984 NBMDNRKWJOXXGV-UHFFFAOYSA-N 378.454 4.055 0 40 GIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCC(C)CC3)n12 903021 GEEJDDAIXPNUMO-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCC[C@H]4C)c23)C1 933057 OFDXPUOUARLYMU-QWHCGFSZSA-N 375.563 4.309 0 40 GIAB COc1ccc2c(c1)SC1=N[C@@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N12 974843 KIEBVYWZYGYIFV-KRWDZBQOSA-N 393.390 4.410 0 40 GIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 2656460 XSCRIBLIJVTDAJ-KRWDZBQOSA-N 392.528 4.427 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(C(=O)c2ccccc2)cc1 3334189 VXTCEEKPXXQMBM-UHFFFAOYSA-N 386.451 4.007 0 40 GIAB O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccc2c(c1)OCO2 3530874 HQUBAIQHZXQXIJ-HXUWFJFHSA-N 393.370 4.091 0 40 GIAB CCCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1CCOC 3553509 CLVPICYBEGFCSF-UHFFFAOYSA-N 378.494 4.413 0 40 GIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1 4109481 CQGRYCNFCSKZRX-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(C(C)C)C2 4223436 ZOQPQCUTVWZFCO-UHFFFAOYSA-N 378.519 4.005 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1 4649249 PRUIFYGAZZYJEU-UHFFFAOYSA-N 391.379 4.436 0 40 GIAB Brc1ccc(-c2nnc([C@H](c3ccccc3)n3ccnc3)o2)cc1 5323841 DYUYXRYCKKFVFB-INIZCTEOSA-N 381.233 4.333 0 40 GIAB CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C 5407931 SPOIEJAMUGFJPS-UHFFFAOYSA-N 396.516 4.496 0 40 GIAB Cc1sc(NC(=O)CCC(=O)O)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 6184223 WAHFRKPNMOYWJP-UHFFFAOYSA-N 393.436 4.231 0 40 GIAB CCOc1ccc(NC(=O)c2cc3nccc(-c4ccc(F)cc4)n3n2)cc1 6554325 GKYFSVYVUJVKFU-UHFFFAOYSA-N 376.391 4.186 0 40 GIAB Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cccc1C(=O)O 6571311 HSYYBEYUEQJALR-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2 6576869 QYCGHCGVHINPBT-YSZBQJHXSA-N 383.463 4.423 0 40 GIAB CCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)cc1 6915857 DCSOLVOPPOZJFW-INIZCTEOSA-N 385.460 4.448 0 40 GIAB CCOc1c(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cccc1OC 6958221 DEWYJQJYBJMNPL-NBVRZTHBSA-N 383.469 4.373 0 40 GIAB NC1=Nc2nc3ccccc3n2[C@H](c2ccc(-c3nc4ccccc4s3)o2)N1 7127504 SRBBXKYRRPAGGQ-QGZVFWFLSA-N 386.440 4.002 0 40 GIAB C[C@@H]1Cc2cc(-c3csc(-c4cccc(F)c4)n3)ccc2N1S(C)(=O)=O 7274039 AMTFGKJWZLYKQC-GFCCVEGCSA-N 388.489 4.327 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1cccc(C(F)(F)F)c1 7274298 GNNIUAXFFXJYJR-BQYQJAHWSA-N 395.377 4.061 0 40 GIAB Cc1nc2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2s1 7282129 GRFBBHIDXRYTCQ-UHFFFAOYSA-N 385.514 4.157 0 40 GIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@H]2CCCC[C@@H]21 7896200 ATWFOOUGFKUPNE-NQIIRXRSSA-N 392.499 4.499 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)cc1 7987853 LQABTYMTSIQGEM-QGZVFWFLSA-N 381.457 4.107 0 40 GIAB C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O 8334459 LTDDQVOEFHQXCP-FDIDITGRSA-N 395.484 4.100 0 40 GIAB CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3cc(C)cc1c32 8559995 NJFWECQKFYTUJR-QHCPKHFHSA-N 390.508 4.470 0 40 GIAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 9198280 AVYQLGOQIQWWHC-UHFFFAOYSA-N 388.880 4.255 0 40 GIAB O=C(CSc1nccn(-c2cccc3ccccc23)c1=O)Nc1ccccc1 9761553 YAQHLIQQXMBFAF-UHFFFAOYSA-N 387.464 4.117 0 40 GIAB Cc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc(C)c2c1 10157474 VDRGFWKIDYJOGH-CQSZACIVSA-N 385.427 4.286 0 40 GIAB Cc1nn(C)c2sc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)cc12 11527558 OXLLXHRGFCZSCP-UHFFFAOYSA-N 380.429 4.041 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2C(F)(F)F)N1C[C@@H]1CCCO1 12556226 VPXKICNFVZOGSR-SCLBCKFNSA-N 376.378 4.451 0 40 GIAB O=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc(C(F)(F)F)c[nH]c1=O 12732140 OWGSHIPWAZKRSM-SNAWJCMRSA-N 377.149 4.352 0 40 GIAB C[C@@H](NC(=O)N(C)CC(=O)Nc1cccc2ccccc12)c1ccc(F)cc1F 12802653 VESBPSPLJQPIAX-CQSZACIVSA-N 397.425 4.459 0 40 GIAB CCc1nnc(NC(=O)C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)s1 12944900 DFGLCTYSLRIPFH-KRWDZBQOSA-N 377.473 4.047 0 40 GIAB C[C@@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccc(F)cc1 12972421 XFNCDEORLMURSY-OAHLLOKOSA-N 397.519 4.492 0 40 GIAB Cc1nc(C)c2c(C)c(C(=O)Nc3cnc4c(cnn4C(C)C)c3)sc2n1 12980521 CFILPCNGUOAUGT-UHFFFAOYSA-N 380.477 4.194 0 40 GIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 13008607 JNSHIABXHNQBJK-INIZCTEOSA-N 399.498 4.461 0 40 GIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2C[C@H](C)O[C@H](C)C2)cc1Cl 13149997 NDYYQAOEPAKUJA-QEEYODRMSA-N 388.895 4.138 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccnc2)cc1 13465189 UWENWNQEIDXRPT-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB CC(C)=C[C@H]1[C@H](C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1(C)C 14198744 MYCWWQMJQICQQQ-FUHWJXTLSA-N 396.487 4.082 0 40 GIAB O=C(OCc1ccccc1Cl)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 16449828 SVGOCQVBNGDLTR-QZTJIDSGSA-N 397.858 4.377 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2cc(F)cc(F)c2)cc1OC 18254155 ISCBWVMMJZIOEF-UHFFFAOYSA-N 386.192 4.387 0 40 GIAB COc1ccc(C)cc1CN1CCCC[C@H]1c1cc(O)nc(-c2ccncc2)n1 19133505 IQVODKWEDXLLNX-FQEVSTJZSA-N 390.487 4.288 0 40 GIAB NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(Cc2ccccn2)C1 19374271 JJKOZCFFNMEHSR-VWLOTQADSA-N 385.511 4.059 0 40 GIAB COc1cc(CNC(=O)CSCc2ccc(F)cc2)ccc1OC(C)C 20104488 CNEALVOZPDEZTC-UHFFFAOYSA-N 377.481 4.171 0 40 GIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccccc2)CC1 20459495 GTRPKRXKRXCYAL-DEOSSOPVSA-N 388.511 4.342 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 20609723 KFPAKWHMTWQLPQ-UHFFFAOYSA-N 383.864 4.375 0 40 GIAB COCCN(Cc1ccccc1)C(=O)c1cc2cc(Br)ccc2[nH]1 30882548 SOMXPXXOSPBZCN-UHFFFAOYSA-N 387.277 4.219 0 40 GIAB CC1CCN(C(=O)COc2ccccc2-c2noc(-c3ccccc3)n2)CC1 33325214 NWNLNJBRHQCSLW-UHFFFAOYSA-N 377.444 4.041 0 40 GIAB O=Cc1cc([N+](=O)[O-])ccc1Sc1nc2c(c(C(F)(F)F)n1)CCCC2 33768652 PGSUSZHOLJCJJF-UHFFFAOYSA-N 383.351 4.246 0 40 GIAB Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 35289375 KXAIMHXSZXIXNL-QGZVFWFLSA-N 375.831 4.423 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2cc(Cl)ccc2OC)cc1 36357230 UQEZEZABGBWJAV-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB CCOc1cc2c(cc1NS(=O)(=O)C1=Cc3ccccc3CC1)O[C@H](C)C2 36398167 FMOYHMOGZPFQLU-CQSZACIVSA-N 385.485 4.138 0 40 GIAB Cc1cccc(NC(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)n1 40285491 KULPPZOKNFTBTO-UHFFFAOYSA-N 376.412 4.349 0 40 GIAB O=C(NC1CCN(C2CC2)CC1)C1(c2cccc(C(F)(F)F)c2)CCCC1 44217676 JQGSULOIARUDJY-UHFFFAOYSA-N 380.454 4.260 0 40 GIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1 44900329 YMSVIUOWMYSOOF-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)Nc2ccccc2-n2cccn2)cc1OC 48151666 SJONPRDERQHGCK-OAHLLOKOSA-N 380.448 4.162 0 40 GIAB Cc1noc(C)c1CCC(=O)NCc1ccc(CN2C[C@@H](C)C[C@H](C)C2)cc1 48310486 CPFJBOPMCDSISM-IRXDYDNUSA-N 383.536 4.018 0 40 GIAB CN(C(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21)c1cccc(Cl)c1 51316226 PVZHMKICCGWQLY-UHFFFAOYSA-N 386.879 4.026 0 40 GIAB COc1cccc(-c2nc(CN3CCN(c4ccccc4OC)CC3)cs2)c1 57827896 VBIDMKRTUQVMCS-UHFFFAOYSA-N 395.528 4.150 0 40 GIAB Cc1cccc(C)c1OCCC(=O)N[C@@H](C)c1cnn(-c2ccccc2)c1C 58166071 CBCAKMSZCKYMHN-SFHVURJKSA-N 377.488 4.444 0 40 GIAB CC(=O)Nc1cccc(NC(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)c1 67254779 IVGOEYBWBRASCJ-GOSISDBHSA-N 391.830 4.043 0 40 GIAB Fc1ccc(C2(c3nnc(-c4cc(-c5ccccc5)n[nH]4)o3)CCOCC2)cc1 71889834 GPSFCTSENLTFJD-UHFFFAOYSA-N 390.418 4.362 0 40 GIAB COc1ccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2Cl)cc1OC 72329774 IEJSXCARGKSVSP-UHFFFAOYSA-N 398.267 4.392 0 40 GIAB COc1cccc(OCCc2nnc(NC(=O)c3ccccc3Cl)s2)c1 95116469 RWMCKOAHSHKSGV-UHFFFAOYSA-N 389.864 4.074 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1nc(-c2ccccc2Cl)no1 95482443 HFYUFFFUVSFVCD-OAHLLOKOSA-N 389.814 4.003 0 40 GIAB CCn1cc(Br)c(=O)c(NC(=O)[C@H]2C[C@H]2c2ccccc2Cl)c1 95992935 NRZGVSFHRZVQTF-RYUDHWBXSA-N 395.684 4.026 0 40 GIAB Cn1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4ccoc4)CC3)cc21 96099933 SHVNYMGGCHOBQF-UHFFFAOYSA-N 386.455 4.248 0 40 GIAB Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1 100151861 NDHIKXQVIVUMQH-HNNXBMFYSA-N 377.362 4.324 0 40 GIAB O=c1c2ccccc2nc2n1[C@H](CSc1ccc(Cl)cc1Cl)CN2 100914289 HITDFGXWQILASY-NSHDSACASA-N 378.284 4.462 0 40 GIAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4cccs4)C3=C(O)C2)cc1 102680067 YILWLMWYZAVINE-ORAYPTAESA-N 378.457 4.413 0 40 GIAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104734699 IUXSWUNNGPLGEO-YGJAXBLXSA-N 389.496 4.297 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 222840502 WBCZZZNUXTYNGA-UXHICEINSA-N 380.492 4.392 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 222901532 NJBQZYUKHAEINX-SFHVURJKSA-N 399.878 4.426 0 40 GIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223010932 UBVASCFTKHHJPK-OAQYLSRUSA-N 396.531 4.051 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223056231 MSHLWWQIQXCDPR-NRFANRHFSA-N 398.572 4.090 0 40 GIAB C[C@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCC2 223225559 PNUJXVFOYRYCFC-KRWDZBQOSA-N 380.507 4.404 0 40 GIAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COCC(C)C 224742478 RKMFNVGJNRRVOC-UHFFFAOYSA-N 384.476 4.469 0 40 GIAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)c1 224832332 NFGDCWCPVOZFTJ-FQEVSTJZSA-N 380.532 4.373 0 40 GIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 225243704 ZESHEKNNVOLVPA-KRWDZBQOSA-N 397.924 4.423 0 40 GIAB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC 225807747 KQBYZCMOFAZYDH-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB CCOCC[C@H]1CCOC12CCN(C(=O)CCc1ccccc1Cl)CC2 253386358 WLIRLOJRERIKSV-SFHVURJKSA-N 379.928 4.097 0 40 GIAB Cc1nccnc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1 257328064 XDYNHJLEWYCFLK-INIZCTEOSA-N 377.444 4.123 0 40 GIAB CCn1c(=N)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc21 334157759 PZXSLKWSZHVXRV-UHFFFAOYSA-N 396.800 4.253 0 40 GIAB O=C(C1CCc2ccccc2CC1)N1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21 529364483 JYEHSDQIQBSGMT-SMIHKQSGSA-N 375.512 4.213 0 40 GIAB COC(=O)c1nc(NC(=O)[C@H](C(C)C)n2cccc2)sc1Cc1ccccc1 575443418 YRCQHHSBGFDTEJ-SFHVURJKSA-N 397.500 4.158 0 40 GIAB O=C(c1cc(F)cc(Cl)c1)N1CCC(COc2ccncc2Cl)CC1 1889184631 UGNDEJFZEJGGAB-UHFFFAOYSA-N 383.250 4.459 0 40 GIAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCCC1 647051 ZFTPGVLLVDUZQO-CVEARBPZSA-N 378.398 4.170 0 40 GIAB Cc1nnc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)s1 801931 BDZFYWSXTTUXLH-UHFFFAOYSA-N 382.923 4.354 0 40 GIAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1 959120 CDBDWNXATSPIJP-UHFFFAOYSA-N 377.410 4.018 0 40 GIAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccccc3)c2-c2ccccc2)cc1 1041334 FNRNULIPIYOIMW-UHFFFAOYSA-N 378.439 4.490 0 40 GIAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)o1 3240760 VTQZRSVWXPIOQE-UHFFFAOYSA-N 378.005 4.389 0 40 GIAB COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(F)F 3320970 GKANCCHJWIXKNZ-NTUHNPAUSA-N 379.746 4.295 0 40 GIAB CN(C)c1cccc(C(=O)OCCCC(=O)c2ccc(Br)cc2)c1 3346955 LPUZERMWLOVIFU-UHFFFAOYSA-N 390.277 4.335 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12 4004675 JXUCHAKTXGLSLB-UHFFFAOYSA-N 391.452 4.395 0 40 GIAB aggregator CC(C)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 4325755 DBMBOCKYNYONHH-UHFFFAOYSA-N 392.484 4.243 0 40 GIAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Cl)cc1 4679089 FNDQOZPFCXWUDB-UHFFFAOYSA-N 385.851 4.191 0 40 GIAB O=C(Cc1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 5200022 ALLICXLVSKVBOI-UHFFFAOYSA-N 398.812 4.377 0 40 GIAB CC(C)n1nc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 5443853 FBPXTWFLPMAQIH-LJQCHSNASA-N 393.531 4.312 0 40 GIAB C[C@H](CCc1ccccc1)NC(=O)c1cccc(I)c1 5674141 CIOPFQQWXUEIAF-CYBMUJFWSA-N 379.241 4.042 0 40 GIAB CC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Br)cc1 5791232 SBJFJHYJKLANMY-XPTSAGLGSA-N 396.310 4.097 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc(-c2ccccc2)n[nH]1 6178704 NLHQHAVPPPGHDF-HOTGVXAUSA-N 380.517 4.090 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1cccc(F)c1 6269804 QSGBDQLLKPVCCT-UHFFFAOYSA-N 394.431 4.397 0 40 GIAB CCCn1c(=O)c2ccccc2n2c(SCCCc3ccccc3)nnc12 6509127 ANGXCKDTCQJTMP-UHFFFAOYSA-N 378.501 4.179 0 40 GIAB O=C1C[C@@H](c2ccccc2)S(=O)(=O)c2ccccc2N1Cc1ccccc1 6806617 IQQBIJCWXKHEAI-NRFANRHFSA-N 377.465 4.139 0 40 GIAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(Cl)c1 6889072 MTCNDTGMPPWNNV-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 7696759 YGTPGDBLCHWEFS-UHFFFAOYSA-N 383.879 4.342 0 40 GIAB COCCNc1nc(-c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cs1 7843519 MGGJAAKDLWHYCW-MRXNPFEDSA-N 399.516 4.127 0 40 GIAB COc1ccc(C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc1 7978217 ACQOLDYJZKXHAJ-UHFFFAOYSA-N 392.278 4.016 0 40 GIAB CCOc1cc2c(cc1CNC(=O)CCc1nc3ccccc3s1)O[C@@H](C)C2 8270416 OSJBWNBALLORDF-AWEZNQCLSA-N 396.512 4.267 0 40 GIAB CNCCCNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 8377035 HVNFMUCAPJQARM-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB CCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 8476835 AYZGGKFXIXBROQ-UHFFFAOYSA-N 375.259 4.381 0 40 GIAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)cc1C 8476948 CTDYVXVSKXOERC-UHFFFAOYSA-N 382.467 4.481 0 40 GIAB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1 8477491 LLIAHICUYWAVMR-XMHGGMMESA-N 392.480 4.242 0 40 GIAB C[C@@H](Sc1nnc(-c2cccs2)n1C)C(=O)N1CCCc2ccccc21 8705962 HOGQFTFQKPKCGE-CYBMUJFWSA-N 384.530 4.004 0 40 GIAB O=C(CSc1nnc2n1CCCCC2)N(Cc1ccco1)C1=CCCCC1 8724209 HBFKRCILNJDSNF-UHFFFAOYSA-N 386.521 4.176 0 40 GIAB Cc1ccccc1N1C(=O)N=C(O)[C@]2(Cc3c(ccc4ccccc34)N(C)C2)C1=O 8995743 MCESTUVAFVJMEG-XMMPIXPASA-N 399.450 4.250 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1cccc(F)c1)c1ccc(F)cc1 9131582 FVOSGHYXHMMZHA-HNNXBMFYSA-N 399.422 4.342 0 40 GIAB COc1ccccc1CSCc1nc(N)nc(Nc2ccc(Cl)cc2)n1 9882394 QRDOOMPFYHNGQC-UHFFFAOYSA-N 387.896 4.293 0 40 GIAB CC(=O)c1ccccc1NC(=O)CN1CCC(c2c[nH]c3ccccc23)CC1 10140126 NQHBFIXAQPQYDK-UHFFFAOYSA-N 375.472 4.189 0 40 GIAB COc1cc(CNC(=O)c2csc(-c3cccs3)n2)ccc1OC(F)F 10441858 NKYPYWRFMORYMM-UHFFFAOYSA-N 396.440 4.412 0 40 GIAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccccn1 12322121 OTDRYLZGXZLXKP-UHFFFAOYSA-N 393.390 4.342 0 40 GIAB CC(=O)NCc1ccc(C(=O)CSc2nc3ccccc3n2C(F)F)s1 12535899 LZCOBYSWSKQAHC-UHFFFAOYSA-N 395.456 4.104 0 40 GIAB O=C(CCc1nc2ccccc2s1)NC[C@@H](c1ccco1)N1CCCCC1 12873565 FSWZFYLDEFPCNM-KRWDZBQOSA-N 383.517 4.165 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](C)c1cc2ccccc2o1 12916312 QYVPUDFZSICDGI-CQSZACIVSA-N 387.439 4.295 0 40 GIAB CCOCc1c(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)oc2ccccc12 12939131 MNYCTJUUWRIZBY-UHFFFAOYSA-N 392.455 4.248 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2c1 12977396 XGGQWSXPHXQXCB-OAHLLOKOSA-N 377.440 4.339 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1csc(-c2ccc(F)cc2)n1 12986103 OBWUFUBDQAASFO-UHFFFAOYSA-N 397.475 4.222 0 40 GIAB C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 13298434 GDUPBUZZJUIEDX-RIQJQHKOSA-N 378.512 4.453 0 40 GIAB in-vitro CC[C@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713100 CKBGMBYAXCZREJ-OAQYLSRUSA-N 396.512 4.332 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cccc(C(F)(F)F)c1 14188570 PIBFBWVWSPQACV-UHFFFAOYSA-N 379.338 4.401 0 40 GIAB CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCCCO2 14636108 RBDRQQORRZVDAO-QHCPKHFHSA-N 378.472 4.385 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCC1CCCC1 15738764 DOVBYWYYTSFBIF-UHFFFAOYSA-N 378.538 4.079 0 40 GIAB Cc1cccc(C)c1OCC(=O)N1CCC[C@@H]1c1nnc(-c2ccsc2)o1 19236053 GFIOTYMKFSBOGM-MRXNPFEDSA-N 383.473 4.157 0 40 GIAB c1ccc(-c2cnc3c(c2)[C@H](NC2CC2)n2nc(-c4ccncc4)nc2S3)cc1 19374051 NWPLIXNBSRFXGW-HXUWFJFHSA-N 398.495 4.166 0 40 GIAB Cc1cc(C)cc(C(=O)N[C@H](C)Cn2c(C(F)(F)F)cc3cccnc32)c1 19569510 YIOCCWQURNRCJA-CQSZACIVSA-N 375.394 4.490 0 40 GIAB Cc1cc(C)n(CCCC(=O)Nc2cccc(-c3ccc(F)cc3)c2)c(=O)n1 19658251 SSEHWTRZZOGYPC-UHFFFAOYSA-N 379.435 4.085 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 20040661 KVSLQWWMDXXFBT-HXUWFJFHSA-N 390.886 4.294 0 40 GIAB CCc1c(C)c2ccc3c(c2oc1=O)CN(CCc1ccc(OC)cc1)CO3 20403868 RITOZIQXDKCYFU-UHFFFAOYSA-N 379.456 4.067 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3n[nH]cc32)ccc1OCc1ccccc1Cl 20720727 JNDNUCRTMNCDPI-CQSZACIVSA-N 383.835 4.125 0 40 GIAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)c2c(c1=O)CCCC2 21174403 RBHXJUIMTSOSPT-UHFFFAOYSA-N 387.483 4.045 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)Cc1ccccc1 23744004 WDUKNUUBHRTMJX-UHFFFAOYSA-N 398.322 4.059 0 40 GIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@H](O)c1ccccc1)CC2 23908563 FJFFCYJYGDSGJR-WMZHIEFXSA-N 395.524 4.446 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 24153229 LKTGUPDXVKGWGD-UHFFFAOYSA-N 389.517 4.055 0 40 GIAB CN(C)CCCNC(=O)c1cccnc1Oc1ccc(-c2ccccc2)cc1 24990608 GCDRGPJOJKILKU-UHFFFAOYSA-N 375.472 4.222 0 40 GIAB Cc1nnc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)s1 25245760 VDPOVLDLLVMSSW-UHFFFAOYSA-N 375.457 4.011 0 40 GIAB CC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)NCc1ccccc1 27789757 KYMUYBLAFCWVHV-UHFFFAOYSA-N 391.496 4.063 0 40 GIAB Cc1ccc(-c2nc(C)c(C(=O)NC[C@@H]3CCN(c4ccccc4)C3)s2)o1 27840922 ROBVPJBGCXAEOJ-INIZCTEOSA-N 381.501 4.276 0 40 GIAB Cc1nn(C)c(C)c1CNC(=O)c1ccc(COc2cccc3ccccc23)o1 28231326 IBNRIRMCFYUSMJ-UHFFFAOYSA-N 389.455 4.292 0 40 GIAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3[nH]2)cc1 32671788 QRRKJSYYFSAPPW-CQSZACIVSA-N 378.428 4.335 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1-c1ccccc1 35314321 XBJLLSXMSZBUJP-UHFFFAOYSA-N 387.464 4.321 0 40 GIAB O=C(c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1)N1CCCCC1 38501048 BVOJWLWWBRHSHQ-UHFFFAOYSA-N 379.435 4.217 0 40 GIAB CC(C)n1ncc2cc(C(=O)N(C)[C@H](c3ccccc3)c3ccccn3)cnc21 40134807 VTAMSFUEEPSDIG-OAQYLSRUSA-N 385.471 4.269 0 40 GIAB CC(C)Oc1ccc(CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 43754871 XGHWABYHXJMBJU-CQSZACIVSA-N 392.293 4.320 0 40 GIAB C[C@H](c1ccccc1Cl)N(C)C(=O)Nc1ccccc1SCC(N)=O 47516710 UPCNBBXZWZOTHN-GFCCVEGCSA-N 377.897 4.142 0 40 GIAB CC(C)Oc1ccc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)cc1 47550314 CHFDYWJYMDQMEY-UHFFFAOYSA-N 385.483 4.399 0 40 GIAB Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 48334005 JPTAPRWARRCYGY-GJZGRUSLSA-N 382.460 4.244 0 40 GIAB O[C@H](CSc1nnc2c(Cl)cc(Cl)cn12)c1cc(F)ccc1F 51205136 BDTNMKDYJHLWMM-GFCCVEGCSA-N 376.215 4.140 0 40 GIAB Cc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 57486562 UYQRQTWGZYRAFB-UHFFFAOYSA-N 376.391 4.291 0 40 GIAB CC(C)NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 57511101 NSEPMVAZJCSCLJ-UHFFFAOYSA-N 376.485 4.166 0 40 GIAB C[C@@H](OC[C@H]1CCCCO1)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 58003826 AGGVLXXMUXYGFF-UKRRQHHQSA-N 394.924 4.300 0 40 GIAB CCN(Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1)C(C)C 58246837 YADPQVXHFFYOJJ-UHFFFAOYSA-N 379.504 4.061 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)N(CCc1ccccc1)Cc1ccccn1 62017988 OGBYFUJBNDQTQG-UHFFFAOYSA-N 375.428 4.087 0 40 GIAB COc1ccc(-c2nnc(CN(CCCO)[C@@H]3CCCc4ccccc43)o2)cc1 72308765 AQIZBZKHEKKKKF-OAQYLSRUSA-N 393.487 4.007 0 40 GIAB C[C@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 72309492 OFPUZKIEKLJYCA-CQSZACIVSA-N 390.480 4.170 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N([C@@H]1CCCN(Cc3cccs3)C1)CC2 72342484 QESXOWMXSPGDCV-SJLPKXTDSA-N 386.561 4.349 0 40 GIAB COc1ccc(CN2CCC[C@H](c3nc(N)ncc3-c3cccc(F)c3)C2)cc1 72345904 BJRWAJUYOOKKMF-SFHVURJKSA-N 392.478 4.253 0 40 GIAB Cc1cc(C)n(CC2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)n1 89594138 GPUNWPIKJVURPW-UHFFFAOYSA-N 382.895 4.254 0 40 GIAB CO[C@@H](c1ccccc1Cl)[C@H](C)NC(=O)CCc1cnn(-c2ccccc2)c1 95465846 DXXHRBHOCQQKNC-KSFYIVLOSA-N 397.906 4.351 0 40 GIAB COC(=O)CCN(Cc1ccc(Oc2ccc(OC)cc2)cc1)C1CCOCC1 96011455 OHIYXUOSERYAPU-UHFFFAOYSA-N 399.487 4.032 0 40 GIAB Cc1ccc(CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 107564867 BNPMVJRZNJUEKL-MRXNPFEDSA-N 380.517 4.215 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1C 136694933 NPUJAQZAKYNPAP-QMIHWGKISA-N 390.483 4.481 0 40 GIAB O=C(NCc1cncc(-c2ccsc2)c1)C1(c2ccccc2)CCOCC1 206944148 MKHCDAKPXICUQJ-UHFFFAOYSA-N 378.497 4.175 0 40 GIAB Cc1ccc(N2CCC(C(=O)NCCCN3CCCc4ccccc43)CC2)cc1 219867111 DEABDFPSGFBHPD-UHFFFAOYSA-N 391.559 4.171 0 40 GIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cccc2ccccc12 222669875 PMRLFBWXZKSJQS-UHFFFAOYSA-N 393.439 4.215 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 222814595 ZOUZUSYYECQKTL-KGLIPLIRSA-N 382.352 4.287 0 40 GIAB Cc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224502925 RLQDQWDRLJDMRW-OAQYLSRUSA-N 394.559 4.160 0 40 GIAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224614617 PTQMACMJUPWTSU-IBGZPJMESA-N 385.504 4.345 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 224665924 MAAINBJNBSHMMJ-QHCPKHFHSA-N 394.559 4.426 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225132806 KHDJDDRZGNSYMR-ROUUACIJSA-N 384.495 4.009 0 40 GIAB CCc1ccc([C@H](C)NC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 225502430 LEOMPMJHJWQRLG-JKSUJKDBSA-N 388.533 4.116 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225718847 QTHZFGMYGMVBGL-NRFANRHFSA-N 396.531 4.014 0 40 GIAB COc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(OC)c2ncccc12 225788558 QNZBHVYVTJXOKE-AWEZNQCLSA-N 397.500 4.006 0 40 GIAB COc1ccc(NC(=S)NCc2nc(-c3ccccc3C)no2)cc1Cl 225828645 FDXFPGRYRRIJLC-UHFFFAOYSA-N 388.880 4.194 0 40 GIAB C[C@H](Cc1cc2ccccc2o1)NS(=O)(=O)c1ccccc1Br 253473602 WRCNYFLSVYAMME-GFCCVEGCSA-N 394.290 4.105 0 40 GIAB Cc1ncsc1C(=O)N1CCC(c2cc(-c3c(C)noc3C)ccn2)CC1 257200990 AFRQDBROZZPGPL-UHFFFAOYSA-N 382.489 4.138 0 40 GIAB COc1cccc(C(=O)N2CC[C@H](Cc3cccc(-c4c(C)noc4C)n3)C2)c1 257265328 LYFISJIXMRNDKP-QGZVFWFLSA-N 391.471 4.067 0 40 GIAB CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260814462 IRPLEQQJILVSQL-SFHVURJKSA-N 376.541 4.331 0 40 GIAB COc1cc(C)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 408549674 WQGOJOQQYUHSIE-ZDLGFXPLSA-N 387.432 4.388 0 40 GIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccc(Cl)cc1 408621595 LRNFUSGCYCNRMY-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1cccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c1O 408809007 GRCKZUDWMYMBPA-UHFFFAOYSA-N 375.857 4.126 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 409411468 XGQDLGJJFBZBML-CQSZACIVSA-N 394.924 4.368 0 40 GIAB CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)N[C@@H]1CCC[C@@H]2CN(C(C)=O)C[C@H]21 582085864 YVHNCMJJNUFWPC-PREBVRDMSA-N 388.596 4.382 0 40 GIAB CC(C)CCN1CCC2(CCCCc3ccccc3OC[C@@H](C)NC2=O)CC1 643567286 XVYAGEFDZPSGMF-HXUWFJFHSA-N 386.580 4.425 0 40 GIAB O=C(NC[C@@H]1CCCN(Cc2cccs2)C1)NC1CCC2(CC1)CC2(F)F 660515930 ZWCQCUDBJQGESK-LYGPFTKASA-N 397.535 4.227 0 40 GIAB Cn1c([C@@H]2Cc3ccccc3O2)nnc1N1CCC[C@H](c2cc3ccccc3[nH]2)C1 669798742 SFJVSKIYFPTYCO-AVRDEDQJSA-N 399.498 4.357 0 40 GIAB CC(C)N(CC(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)C(=O)OC(C)(C)C 1639449868 UOXLEOCKYHMRGL-JCNLHEQBSA-N 380.916 4.348 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)s1)c1cc(Br)cs1 1775967796 DQTPOUSUVLMFAY-SNVBAGLBSA-N 398.303 4.296 0 40 GIAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCCCCC4)n3c2c1C 903232 JUWUSIKTGMEYEW-UHFFFAOYSA-N 382.533 4.302 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2c(C)c(C)sc2n1 1357881 QKPKSHNVBMRSKM-UHFFFAOYSA-N 386.546 4.413 0 40 GIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)c1ccccc1F 1364692 DWUGQCIGNXJUEY-UHFFFAOYSA-N 383.404 4.294 0 40 GIAB Cc1ccc(C[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)O)cc1 1445892 VTUAHHLUVVNVDO-CQSZACIVSA-N 381.350 4.166 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)COc1cccc(C)c1 3162582 DMNICQHGFRBGEV-UHFFFAOYSA-N 390.439 4.273 0 40 GIAB O=C(O[C@@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21)c1cccs1 3212640 FFIOPKBYTGFLFU-QGZVFWFLSA-N 377.343 4.468 0 40 GIAB Cc1ccc2c(CSc3nnc(C)n3Cc3ccccc3)cc(=O)oc2c1 3300376 ZLWHDQPVPDBLFZ-UHFFFAOYSA-N 377.469 4.342 0 40 GIAB COCCNc1nnc(SCc2csc(-c3ccc(C)cc3)n2)s1 3421314 CUAYNKQMTHFQGR-UHFFFAOYSA-N 378.548 4.321 0 40 GIAB C[C@@]1(c2ccccc2Br)NC(=O)N(Cc2ccc(Cl)cc2)C1=O 3463700 LPGWSUYAJYDOIK-KRWDZBQOSA-N 393.668 4.070 0 40 GIAB COCCn1c(SCc2cc(C)ccc2C)nc2c([nH]c3ccccc32)c1=O 5106675 IKVTWAXQLGGVIQ-UHFFFAOYSA-N 393.512 4.433 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3oc4ccccc4c3C)c2C)no1 5311010 RKPOIXUQMYDXES-UHFFFAOYSA-N 392.411 4.485 0 40 GIAB Cc1nc(SCC(=O)N2CCC(c3ccccc3)=N2)c2c(C)c(C)sc2n1 5429230 DPZAYKLDQZPZKP-UHFFFAOYSA-N 396.541 4.345 0 40 GIAB Cc1noc(C)c1CSCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C 6787828 NKWJZQJLGDKIPP-UHFFFAOYSA-N 390.896 4.217 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl 7504680 ZJJHNMUGEUHGOY-INIZCTEOSA-N 390.886 4.212 0 40 GIAB O=C(NCCCc1nc2ccccc2n1C[C@H]1CC1(Cl)Cl)c1ccco1 7547220 HZRCPQKYPMTQIS-CYBMUJFWSA-N 392.286 4.186 0 40 GIAB CC[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(Br)cc1 7990116 FHADRNTXFVENET-OAHLLOKOSA-N 377.282 4.478 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCC(c2nc3ccccc3s2)CC1 8202146 FJKNXXRUGHGDOD-INIZCTEOSA-N 391.540 4.454 0 40 GIAB COc1ccc(Cc2nnc(SCc3cccc4ccccc34)n2N)cc1 8392195 SVQAMGGUSFAYHV-UHFFFAOYSA-N 376.485 4.037 0 40 GIAB COc1cccc(OCc2nn3c(CSc4ccccc4)nnc3s2)c1 8393238 RZQOJVZPDAHYAT-UHFFFAOYSA-N 384.486 4.066 0 40 GIAB COc1ccc(-c2nnc(S[C@H]3CCC(=O)C3)n2-c2ccccc2F)cc1 8710507 BEPCWKZRMIUWAY-INIZCTEOSA-N 383.448 4.296 0 40 GIAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)C(C)(C)C 9210635 DXBGAWJNHJPNTK-UHFFFAOYSA-N 378.472 4.424 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2CCCCCC2)c1 9451147 KEESIADIFDUJDH-UHFFFAOYSA-N 381.472 4.144 0 40 GIAB COc1ccccc1N1CCN(C(=S)Nc2ccc(C)cc2Cl)CC1 9877158 BFSQRWWMZQQLMP-UHFFFAOYSA-N 375.925 4.176 0 40 GIAB COc1ccc(SCC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 10022700 IKPPLLYPKZRRIM-UHFFFAOYSA-N 376.503 4.038 0 40 GIAB CCOc1ccc2nc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)[nH]c2c1 10732553 YMOYOVKWTPFNBZ-QWHCGFSZSA-N 387.480 4.459 0 40 GIAB O=C(NC[C@H]1CCCO1)c1cc(-c2nc3ccccc3s2)nc2ccccc12 12850601 JFEVWMKQSRTXFF-CQSZACIVSA-N 389.480 4.420 0 40 GIAB COC(=O)c1c(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)sc(C)c1C 12978857 LZNXXOSAEDZLLY-QGZVFWFLSA-N 398.484 4.054 0 40 GIAB CC(C)c1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)OCO5)no3)CC2=O)cc1 13036997 VIXZYIHHQYKZHU-MRXNPFEDSA-N 391.427 4.109 0 40 GIAB C[C@@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@H](C)Cc1ccccc1 13152329 GMHMUINNIBNVCL-BGYRXZFFSA-N 380.532 4.042 0 40 GIAB CCOC(=O)CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13632513 QTLKOVDPXSKXBW-UHFFFAOYSA-N 382.460 4.128 0 40 GIAB COc1ccc(CCc2nnc3sc(/C=C/c4ccccc4)nn23)cc1OC 13692918 CJLPFTNXUMPITM-JLHYYAGUSA-N 392.484 4.159 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3Cl)ccc21 17286900 KFILEJUDDXLMGQ-UHFFFAOYSA-N 392.908 4.085 0 40 GIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccncc3C)cc2n1 19522351 VUULFGVJQIDBQS-KRWDZBQOSA-N 389.425 4.351 0 40 GIAB COc1cc(NC(=O)[C@@H](C)Sc2ccc(C(F)(F)F)cn2)cc(OC)c1 21637543 SEECDLBMTXIPDQ-SNVBAGLBSA-N 386.395 4.237 0 40 GIAB C[C@H](Sc1nnc(N)s1)C(=O)N1c2ccccc2Sc2ccccc21 22737551 WSTFRVHNXQZFHH-JTQLQIEISA-N 386.527 4.430 0 40 GIAB O=C(c1ccc(Br)o1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 23229307 SNVUXCOSFQAMLO-UHFFFAOYSA-N 392.249 4.356 0 40 GIAB COc1ccc(OC)c(CNC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1 24926725 APXXYQCCCYBEBB-HNNXBMFYSA-N 379.456 4.286 0 40 GIAB COC(=O)C[C@H](NC(=O)c1cc(SC)ccc1Cl)c1ccc(C)cc1 24980527 ZTOYSNKNHFFSEK-KRWDZBQOSA-N 377.893 4.405 0 40 GIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1 28997134 HFDSFTZACGWXGA-IBGZPJMESA-N 397.438 4.260 0 40 GIAB O=C(CSCc1cccs1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 31960085 HQARWYINRRPWOS-UHFFFAOYSA-N 395.571 4.336 0 40 GIAB CCCCc1ccc2[nH]/c(=N\C(=S)NC(=O)c3ccccc3OC)sc2c1 32118760 JOUIARRPEUBNAP-UHFFFAOYSA-N 399.541 4.196 0 40 GIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2C[C@@H](C)O[C@H](C)C2)cc1Cl 33451948 NDYYQAOEPAKUJA-SXGZJXTBSA-N 388.895 4.138 0 40 GIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(Br)c1 33720265 FFFQRIWSTLOOCY-AWEZNQCLSA-N 379.279 4.217 0 40 GIAB O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N1CCCC1 34784106 YCPODQVLHATZLM-UHFFFAOYSA-N 385.920 4.453 0 40 GIAB COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cc(C)cc(C)c2)c1 35681875 UGWCJCGBZZFKLT-UHFFFAOYSA-N 375.432 4.193 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2)CC1 36171653 GNJYNJQXBDAEID-UHFFFAOYSA-N 376.378 4.196 0 40 GIAB Cc1[nH]c2ccccc2c1CC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 40070071 RFLGWEVIZFKXNZ-UHFFFAOYSA-N 395.934 4.453 0 40 GIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Nc1cccc(OC(F)F)c1 40120509 WUQBMNVPRTVZFA-UHFFFAOYSA-N 386.402 4.197 0 40 GIAB COc1ccc(-c2nnc(CN(C)Cc3ccccc3Br)o2)cc1 53778729 CHEWYSNETKJYCO-UHFFFAOYSA-N 388.265 4.140 0 40 GIAB O=C1CCCN1c1ccc(OCc2csc(COc3ccccc3)n2)cc1 57986062 QAQIMGZQGXFQFT-UHFFFAOYSA-N 380.469 4.428 0 40 GIAB CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccc(OC)cc2OC)cc1)C(C)C 58263973 WZLQEMQFFLTDMZ-KRWDZBQOSA-N 384.520 4.425 0 40 GIAB CCc1ccccc1NC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccccc1)CC2=O 64959073 UCACQPLZFAPTBG-QGZVFWFLSA-N 386.451 4.102 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1 69656708 HCUWKKQWGVIRSB-YCRPNKLZSA-N 394.858 4.497 0 40 GIAB CCOC(=O)Cc1ccccc1NC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 71047272 WJCJBSDBDOZHAV-ACCUITESSA-N 397.471 4.240 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccnc3)n2CC(C)C)cc1 72191581 BUUPWQYLXYIGGF-UHFFFAOYSA-N 381.505 4.035 0 40 GIAB COc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccc(Cl)cc3)n2)c1 72322120 MGITZKMTMAHKRT-FQEVSTJZSA-N 383.879 4.312 0 40 GIAB biogenic,in-vitro Cc1ncsc1C(=O)N1CCC[C@H](c2nccnc2-c2ccccc2F)C1 72359029 OFQVQENNAOEAEF-AWEZNQCLSA-N 382.464 4.067 0 40 GIAB C[C@@H](CN1CCNC(=O)[C@H](Cc2cccc(-c3cccnc3)c2)C1)c1ccccc1 72388969 FKLPLGKKHSPEQE-NBGIEHNGSA-N 399.538 4.143 0 40 GIAB CCN(CC)CCOc1ccccc1NC(=O)c1ccc(-c2nnc(C)o2)cc1 78903163 ISAPWPUWBVXCHT-UHFFFAOYSA-N 394.475 4.018 0 40 GIAB COCc1n[nH]c(-c2cccc(NC(=O)c3cc4cc(Cl)ccc4n3C)c2)n1 79495226 ZXSJECNLEGSIEV-UHFFFAOYSA-N 395.850 4.016 0 40 GIAB Cc1nc(-c2ccccc2)sc1CNC(=O)c1cc(-c2ccccc2)nn1C 90592595 USTZJKZVTZGHJU-UHFFFAOYSA-N 388.496 4.449 0 40 GIAB CC(C)c1cccc(NC(=O)COC(=O)Cc2ccccc2Br)c1 95471778 JIVARARBCWCTGP-UHFFFAOYSA-N 390.277 4.297 0 40 GIAB O=C(Nc1ccnc(C2CCCC2)n1)c1cnc2c(cnn2Cc2ccccc2)c1 96006626 JVIQNDUSWXORAJ-UHFFFAOYSA-N 398.470 4.180 0 40 GIAB COc1cccc([C@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC)c1 96390031 DZZGHAYUAGIZOX-QHCPKHFHSA-N 375.468 4.409 0 40 GIAB CC(C)[C@H](CO)N(Cc1ccccc1)Cc1ccc(Oc2cnccn2)cc1 97032744 FVGIKUGUZIUWKZ-QFIPXVFZSA-N 377.488 4.288 0 40 GIAB Cc1ccc(C)c(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)c1 98212872 QFCHFQPKZKRWGL-UHFFFAOYSA-N 392.478 4.231 0 40 GIAB Cc1nnc(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1-c1ccccc1 101417060 JNOKJTSFYXMQBX-UTKZUKDTSA-N 384.549 4.095 0 40 GIAB CCOc1ccc(Br)cc1CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 101748488 ZKPSQFGUWNRJLH-IHWOHKJGSA-N 380.326 4.021 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccccc2)[C@H]2C(=O)C[C@H]3CC[C@H]2N3C)cc1 103028053 OASNXWZZXKDNBU-LOCCHRAXSA-N 377.484 4.104 0 40 GIAB Cc1cccc(N2C(=O)/C(=C\Nc3ccc(Cl)cn3)c3ccccc3C2=O)n1 103213413 IALBELNNZCXTHP-ATVHPVEESA-N 390.830 4.078 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219315760 QZBUYORLZXQXGG-MRXNPFEDSA-N 385.851 4.172 0 40 GIAB COc1ccc(OC)c(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)c1 219453580 YNABUGCFNNYUJK-UHFFFAOYSA-N 390.439 4.236 0 40 GIAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(C)C 223628084 OXOFEFGYDQRASF-UHFFFAOYSA-N 399.512 4.329 0 40 GIAB CCOCc1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC 224409343 OTYDSLVZMRTBAL-UHFFFAOYSA-N 399.468 4.485 0 40 GIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224643057 NNJOMPZTFIBRHM-QGZVFWFLSA-N 398.934 4.359 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 224659153 UPQPZPPAJUZFGL-HSZRJFAPSA-N 394.559 4.426 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 224901517 BWKKLAYKTFBJSC-FUHWJXTLSA-N 386.923 4.438 0 40 GIAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl 224980019 YTDRXUPVUBQJKY-KRWDZBQOSA-N 395.908 4.023 0 40 GIAB COc1ccccc1CCCNC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225551537 FJZMPCDMCFRJDM-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225682864 HXUWPDHXORYLAH-LJQANCHMSA-N 398.572 4.153 0 40 GIAB COc1ccccc1NC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 225770661 BBXUGEXOXSGBHY-UHFFFAOYSA-N 380.448 4.364 0 40 GIAB c1csc(-c2ccc3nc([C@@H]4CCCN(Cc5nccs5)C4)nn3c2)c1 306136319 PPZJFNMDOLHPJJ-OAHLLOKOSA-N 381.530 4.294 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)c(Cl)c1 408617946 BLVWNSHBPUDYAK-UHFFFAOYSA-N 383.256 4.127 0 40 GIAB CC(=O)NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 408628733 WTBXVPWHMYNPTI-UHFFFAOYSA-N 390.262 4.090 0 40 GIAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCC1 408739117 XQBFPZMNEDGIQN-JOCHJYFZSA-N 378.516 4.018 0 40 GIAB COc1c(F)cc(NC(=O)c2cc(C)n(-c3cccc(Cl)c3)n2)cc1F 538530692 DXEBZNPRXIFDQR-UHFFFAOYSA-N 377.778 4.373 0 40 GIAB CN(Cc1ccccn1)[C@@H]1CCCN(C(=O)Nc2ccc3ccoc3c2)CC1 567184256 QVPUYGZUFDWSJP-HXUWFJFHSA-N 378.476 4.346 0 40 GIAB COc1ccc(CNC(=O)N[C@@H](C)Cc2csc3ccccc23)cc1OC 575620564 KXDAUBUXMQUVLI-AWEZNQCLSA-N 384.501 4.349 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)[C@@H](C)CC(=O)O)cc1 581737421 HOCHENYFLMNTNM-HNNXBMFYSA-N 394.471 4.098 0 40 GIAB Cc1nnc(CN(C)C(=O)Nc2ccc(OC(C)C)cc2C(F)(F)F)s1 585100233 LCNJSPMFDAHYGS-UHFFFAOYSA-N 388.415 4.316 0 40 GIAB CN(C)C(=O)c1cc(NC(=O)N[C@@H]2CCCc3ccc(Cl)cc32)ccc1F 626429382 MQVKJOZIJZCWOC-GOSISDBHSA-N 389.858 4.380 0 40 GIAB Cc1cccnc1CN1CCC(c2c(C(=O)N(C)C)sc3ncccc23)CC1 643913483 KKDNVNBGKREIQB-UHFFFAOYSA-N 394.544 4.081 0 40 GIAB CCn1c(CN2CC[C@@H](c3ccccc3)[C@@H](C)C2)nc2cc(C(=O)O)ccc21 652427933 YMCQWRRIXXOUPR-QFBILLFUSA-N 377.488 4.380 0 40 GIAB Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCC[C@@H](N(C)CC(=O)O)CC1 669495830 ZHOPPVBWJPLJDF-HXUWFJFHSA-N 395.503 4.065 0 40 GIAB O=C(c1ccc(Cn2cccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 1116057762 LINPQTMIDHNSIJ-RMKNXTFCSA-N 385.511 4.008 0 40 GIAB COc1ccc(C(=O)NCCc2ccc(-c3ccco3)s2)c(OC)c1OC 2087158697 WCCDOSGWYCTUJB-UHFFFAOYSA-N 387.457 4.006 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 1467349 QYCCPCBRJOOALA-GOSISDBHSA-N 379.851 4.168 0 40 GIAB COC(=O)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 2406649 IJVDHQWXQLLTSY-UHFFFAOYSA-N 399.402 4.499 0 40 GIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NC1CCCC1 2628172 KGUURLXYDHHJJG-UHFFFAOYSA-N 396.491 4.224 0 40 GIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc2ccccc12 3249733 WSQNVPVRBVICKG-UHFFFAOYSA-N 388.448 4.140 0 40 GIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1cccs1 3318206 ISUIRPLKQTTWBY-UHFFFAOYSA-N 391.448 4.217 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)NCCC1=CCCCC1 3357959 VVVSTJDADLDXLT-UHFFFAOYSA-N 388.327 4.017 0 40 GIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(Cl)c1 3385760 DHFABYXOJIEKGN-UHFFFAOYSA-N 382.641 4.206 0 40 GIAB Fc1ccccc1Nc1nnc(SC[C@@H]2COc3ccccc3O2)s1 3430082 ZDLFFBJNNCRABL-NSHDSACASA-N 375.450 4.353 0 40 GIAB O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1I 3570227 SJXQWWKADUUWKE-KPKJPENVSA-N 381.600 4.437 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2)cc1 4036372 YSESWQCGMHZZRT-UHFFFAOYSA-N 397.481 4.168 0 40 GIAB CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1cccc(C)c1 4059362 YWGBQEIQPZQAPY-UHFFFAOYSA-N 388.496 4.381 0 40 GIAB CCCCCOC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3 4438605 XWMIYOPCAXBGGN-NSHDSACASA-N 379.551 4.224 0 40 GIAB CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 4686747 DUGJWPNWYOBACB-KRWDZBQOSA-N 399.487 4.218 0 40 GIAB Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)C(C)(C)C)c2=O)cc1C 4877814 NMXFICWYDHCOPX-UHFFFAOYSA-N 398.528 4.063 0 40 GIAB Cc1ccc(-c2cn3c(CC(=O)NCc4ccc(F)cc4)csc3n2)cc1 5147162 MPEQSOGQPRAUHZ-UHFFFAOYSA-N 379.460 4.369 0 40 GIAB O=C(CCn1cnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 5268599 WLONSBCWVLNLFO-UHFFFAOYSA-N 395.768 4.098 0 40 GIAB O=C(Nc1cc(F)ccc1F)c1cccn(Cc2c(F)cccc2Cl)c1=O 5269530 KQTTZKXOJNMKPP-UHFFFAOYSA-N 392.764 4.220 0 40 GIAB Cc1cc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(C)n1Cc1ccco1 5399356 CEVJTFSEYWLVGQ-UHFFFAOYSA-N 390.439 4.196 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(C(N)=O)cc1 5971900 QSWARKNCHQKLLC-LBPRGKRZSA-N 383.498 4.028 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)C1=NN(c2ccccc2)C(=O)CC1 6048941 KMEFPGLRUQDTOY-UHFFFAOYSA-N 383.451 4.399 0 40 GIAB Nn1c(SCCCOc2ccc(F)cc2)nnc1-c1cccc(Cl)c1 6390871 PZRHSPLACDZTAH-UHFFFAOYSA-N 378.860 4.013 0 40 GIAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(F)cc1 6615042 VAIUCMLYCVKFQW-UHFFFAOYSA-N 377.872 4.206 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCC)C1=O 6650226 XDRRDOAUWRTBKA-XNTDXEJSSA-N 397.880 4.118 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c3ccccc23)C1=O 6650280 HDSRBADNQMOKQF-LDADJPATSA-N 399.468 4.228 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc(O)cc1)S[C@@H](C)C(=O)N2 6679199 FGLBQFVSYJRSIR-SGTLLEGYSA-N 383.448 4.189 0 40 GIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)cc(Cl)c1O 7113575 HSZLVKZZEOOBEH-OAHLLOKOSA-N 386.757 4.183 0 40 GIAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 7602668 WTSJGHDMEHHJKM-UHFFFAOYSA-N 390.896 4.234 0 40 GIAB O=C(OCc1nc2c(oc3ccccc32)c(=O)[nH]1)c1cccc(C(F)(F)F)c1 8136085 FAZMBESXPWNDKJ-UHFFFAOYSA-N 388.301 4.045 0 40 GIAB COc1ccccc1-c1nnc(S[C@@H]2C[C@@H](C)OC2=O)n1C1CCCCC1 8393331 SJUGSJLOGQRGJU-CXAGYDPISA-N 387.505 4.255 0 40 GIAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCCCOC(C)C 8983458 MCTUGKODLCCGFB-UHFFFAOYSA-N 377.488 4.393 0 40 GIAB CC(C)OC(=O)C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1Cl 9218019 GQSUBKADHWHXMV-GOSISDBHSA-N 377.843 4.221 0 40 GIAB COc1cccc(F)c1-c1nc(C)c(C(=O)Nc2ccc3c(c2)OCO3)s1 12391190 PKZWETMZVIOOBE-UHFFFAOYSA-N 386.404 4.247 0 40 GIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccn2)cc1 12630970 WVSKZEMGOTZQGE-UHFFFAOYSA-N 391.496 4.051 0 40 GIAB Cc1noc2nc(C3CC3)cc(C(=O)NCc3ccccc3OC(F)(F)F)c12 12781853 ODFXKPDKDRQYOA-UHFFFAOYSA-N 391.349 4.237 0 40 GIAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1 13340471 RYYKSLYOGIDCRK-UHFFFAOYSA-N 380.636 4.146 0 40 GIAB O=C(CC1(C(=O)O)CCCCCC1)Nc1ccccc1C(=O)N1CCCCC1 13466565 JBNXNMGTKMAZRG-UHFFFAOYSA-N 386.492 4.067 0 40 GIAB COC(=O)Nc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccccc1 13552211 QCDUZNOODLWHLM-UHFFFAOYSA-N 383.429 4.249 0 40 GIAB O=C1NC(=O)/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)N1 14009289 PPNGCVJCKNLWLI-WQRHYEAKSA-N 378.815 4.253 0 40 GIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Cl)cc1Br 14316219 KBCVRDRNMMALNY-NSHDSACASA-N 398.684 4.367 0 40 GIAB COc1c2c(c(CSc3nccc4ccccc34)c(OC)c1OC)C(=O)OC2 15083712 JZOPWNBPKKVOSE-UHFFFAOYSA-N 397.452 4.223 0 40 GIAB COc1cccc(NC(=O)CSc2nccn3nc(-c4ccccc4)cc23)c1 16960416 STJRNFCYDWNMFZ-UHFFFAOYSA-N 390.468 4.136 0 40 GIAB O=C(Cc1ccccc1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19370137 WRVJVZFFOULTEW-UHFFFAOYSA-N 398.466 4.234 0 40 GIAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccccc2)C1 19591592 FTECGSYSIJDGQX-AREMUKBSSA-N 398.506 4.175 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccnc1)CCC2)c1ccccc1F 19819147 SJVQVCJPPLBPFR-UHFFFAOYSA-N 375.403 4.066 0 40 GIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(-c2ccccc2)[nH]c1=O 19937245 AIQQFPWUTPZNDY-UHFFFAOYSA-N 393.752 4.361 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cccc(Cl)c1 20611484 ZUGAJYKXJVNNAW-UHFFFAOYSA-N 395.684 4.191 0 40 GIAB CCOc1ccc(S(=O)(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1 22534244 SBVWWOQTARNOSQ-HXUWFJFHSA-N 377.506 4.160 0 40 GIAB Cc1cccc(-n2ccnc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1C 25803163 WRZBSOJCWQUROC-UHFFFAOYSA-N 396.903 4.443 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1 27416784 LTQQVEKDKUOCDC-INIZCTEOSA-N 377.341 4.097 0 40 GIAB CCc1ccc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)cc1 27662493 HQRCBYJNJFRCAS-HXUWFJFHSA-N 386.561 4.423 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c2nc3n(c2n1)CCCCC3 30801951 ULFCYBIBHMTWHI-UONOGXRCSA-N 394.441 4.317 0 40 GIAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 30946087 KAXNRLLZJFCTHS-IBGZPJMESA-N 386.923 4.219 0 40 GIAB C[C@@H](NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(Cl)cc1Cl 36839069 ZUMQMCZZVDGUQJ-LLVKDONJSA-N 391.254 4.138 0 40 GIAB CN(c1ccccc1)c1ccccc1NC(=O)c1ccc(CS(C)(=O)=O)cc1 40114510 ZAGRRITWLKLYHQ-UHFFFAOYSA-N 394.496 4.251 0 40 GIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)COc2ccccc2-c2ccccc2)C1 40121340 OKZMUTKVRBNEQE-BGYRXZFFSA-N 380.532 4.217 0 40 GIAB C[C@@H](NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)c1cccc(F)c1 40141187 HMVJYSKJHSHQNG-MRXNPFEDSA-N 397.471 4.291 0 40 GIAB CCOC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(F)cc1 44087013 PXXUBTYUMVBDOY-UHFFFAOYSA-N 386.448 4.342 0 40 GIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nncn2[C@H](C)c2ccccc2)cc1F 48355508 OCMRFXRPPGJHIM-HUUCEWRRSA-N 384.480 4.454 0 40 GIAB CC(C)(C)n1ncc2c1N=C(O)CS[C@@H]2c1c(Cl)nc2sccn12 49545749 VZHICMGSGSROKC-NSHDSACASA-N 381.914 4.425 0 40 GIAB CCOC(=O)C1CCN([C@@H](c2cccnc2)c2c(C)[nH]c3ccccc23)CC1 54260519 YAFFHMFPCAPMJM-QFIPXVFZSA-N 377.488 4.236 0 40 GIAB FC(F)n1c(CSc2nc(Cc3cccs3)n[nH]2)nc2ccccc21 55544231 BKVSCJBXGLUKSE-UHFFFAOYSA-N 377.445 4.494 0 40 GIAB C[C@H](NC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1)c1nncn1C 58319137 UOGMTZNIQCCZSU-VIFPVBQESA-N 381.288 4.341 0 40 GIAB O=C(NC1CC1)c1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1Cl 64918698 ATAUMMBKBCBVGK-UHFFFAOYSA-N 384.650 4.186 0 40 GIAB CCN1c2ccc(C(=O)Nc3ccc(C)cc3)cc2-c2ccccc2S1(=O)=O 65315049 FCYCLURGXIKXDB-UHFFFAOYSA-N 392.480 4.443 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)c3c(O)cc(F)cc3F)s2)cs1 66042681 TZKKGVYPCJVDGH-UHFFFAOYSA-N 380.441 4.136 0 40 GIAB O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1Cc1ccccn1 67259358 VRCNNORAUGQRQF-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB CCCCOc1ccc(NC(=O)NCC2CCN(c3ccc(C)nn3)CC2)cc1 70930165 ZBNJQDRUDJNUBJ-UHFFFAOYSA-N 397.523 4.002 0 40 GIAB COc1ccc2c(c1)c([C@@H]1CN(Cc3sccc3C)C[C@H]1N(C)C)cn2C 72395538 JROBCGKGOPGUMV-PZJWPPBQSA-N 383.561 4.086 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCc1nc2ccccc2[nH]1 84016904 BCZSMBMRKRAUIV-UHFFFAOYSA-N 382.370 4.001 0 40 GIAB Cc1cc(N(C)C)cc(C)c1NC(=O)N1CCC([C@H](O)c2ccccc2)CC1 84086179 RCAWOFJHRKRAEE-JOCHJYFZSA-N 381.520 4.347 0 40 GIAB O=c1[nH]c2ccc(-c3csc(-c4cc(Br)cs4)n3)cc2[nH]1 84490405 WKCSTGAMIFCMOB-UHFFFAOYSA-N 378.276 4.471 0 40 GIAB COc1ccc(C(=O)[C@@H]2CCCN2C(=O)CCCc2c[nH]c3ccccc23)cc1 89438658 FJVMYRPJGYXZBN-QFIPXVFZSA-N 390.483 4.373 0 40 GIAB Cc1ccc(-n2cc(C(=O)N(C)C[C@H]3CCCO3)c(-c3ccccc3)n2)cc1 95940637 YMICFNTXGLIUEV-HXUWFJFHSA-N 375.472 4.099 0 40 GIAB CC(C)c1cnc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)o1 95959201 FXJKSNZXXOAYCN-UHFFFAOYSA-N 382.533 4.239 0 40 GIAB O=C(c1ccn(-c2ccc3ccc(-c4cccc(F)c4)cn23)n1)N1CCCCO1 96038131 LIZIZJZTQCTTNE-UHFFFAOYSA-N 390.418 4.099 0 40 GIAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 102625664 NHVAZWTZMPADGY-SPLOXXLWSA-N 388.427 4.058 0 40 GIAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 118918734 ZXXJWQGLXHCSFH-XMYKGWOESA-N 390.520 4.375 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1 217657554 AGZIWZXEMPESAH-HNNXBMFYSA-N 394.537 4.154 0 40 GIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1 219381380 CQSKEZYFKNWTKQ-KRWDZBQOSA-N 399.878 4.481 0 40 GIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1 223488389 PUUWKCXYTDHJIO-IETOAOCLSA-N 380.513 4.132 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(C(=O)OC)ccc1OC 223869242 YGOLGNRYRGPVJT-HXUWFJFHSA-N 397.471 4.157 0 40 GIAB CCOc1ccc(S(=O)(=O)N(CC)c2ccc(Br)cc2)cc1 224583073 SPCRKBMZCAWNCH-UHFFFAOYSA-N 384.295 4.063 0 40 GIAB CCOc1ccc(C(=O)N2CCN(C)CC2)cc1CSc1ccc(C)cc1 224666026 JTOBYSUQIHNPOK-UHFFFAOYSA-N 384.545 4.074 0 40 GIAB COc1ccc(NC(=O)c2snnc2-c2ccc(Br)cc2)cc1 225784238 XOLHQPFURNOSOL-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1 225962367 USXOYNVIGKGECE-INMHGKMJSA-N 383.565 4.315 0 40 GIAB COCC[C@@H]1CCOC12CCN(C(=O)c1cc3cc(Cl)ccc3o1)CC2 247828370 GSVMUVDWJYHZEB-OAHLLOKOSA-N 377.868 4.134 0 40 GIAB Cc1ncc(CN2[C@H]3CC[C@@H](C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1 247957948 NCTYQIORPXTQPL-VDZJLULYSA-N 377.410 4.236 0 40 GIAB Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cnn1C 253508335 FDNKFHFLLFZZSM-NVMZSARCSA-N 398.591 4.486 0 40 GIAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccccc2I)C1=O 408551604 OLTULLZWEHIFJK-YXYQAXARSA-N 387.242 4.126 0 40 GIAB CCn1c2c(s/c1=N\C(=O)c1ccc(OC)c(OC)c1)CCc1ccccc1-2 408564489 YTNPPPSDMIOXQI-FCQUAONHSA-N 394.496 4.093 0 40 GIAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)C(C)(C)C 408626891 JCXDUZUZGGROGS-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(C)c(OC)c(C)c3)N(C)C2=S)cc1 409043043 ZBSXBBKXFVTQBX-UYRXBGFRSA-N 396.512 4.315 0 40 GIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c(C)n1C1CC1 409136153 SYYSZJZVKDLLMN-ODLFYWEKSA-N 380.469 4.359 0 40 GIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1Cl 409152124 DJJHYEDWGKDWGN-CZUORRHYSA-N 392.956 4.405 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)c1 575610095 KEDMZFIWVDWOOS-IBGZPJMESA-N 387.526 4.044 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccccc2F)C1 585262239 QADAKJHGIUGKDD-VWPQPMDRSA-N 389.442 4.469 0 40 GIAB COc1ccc2[nH]c(C)c(-c3csc(NC(=O)CCn4cccc4)n3)c2c1 604419531 DTLOSVDADBFUPZ-UHFFFAOYSA-N 380.473 4.439 0 40 GIAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@]1(C)Cc1ccc(OC(F)(F)F)cc1 618237581 FADCIZLPRMXZGB-LJQANCHMSA-N 395.425 4.091 0 40 GIAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)c2ccccc2c1 1526088679 XWQUXDIPGVPYGM-UHFFFAOYSA-N 396.512 4.477 0 40 GIAB Cc1cc(OC[C@@]2(O)CCCN(Cc3nccs3)CC2)cc(C)c1Cl 2037911988 ARLSSVGAHSNYDY-LJQANCHMSA-N 380.941 4.209 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)cc2)cc1 915674 VIYNPWILURWZPA-RBUKOAKNSA-N 394.858 4.269 0 40 GIAB CCc1cc(I)ccc1NC(=O)COc1ccccc1C 1311597 CQEVCSAXXRYBTA-UHFFFAOYSA-N 395.240 4.180 0 40 GIAB CCNC(=O)c1c(C)nc(-c2ccccc2)nc1Nc1ccc(OCC)cc1 1610197 FBSWAQNCHLSPHO-UHFFFAOYSA-N 376.460 4.344 0 40 GIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 2242524 CGIGMQZBIVNADD-HNAYVOBHSA-N 395.842 4.171 0 40 GIAB CCOC(=O)C(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 2268405 MBAIJEGYSUBFHC-UHFFFAOYSA-N 395.527 4.359 0 40 GIAB COc1ccc(Cl)cc1NCC(=O)Nc1ccc(Br)cc1C 3413006 OCUJFLWROQLXHC-UHFFFAOYSA-N 383.673 4.470 0 40 GIAB O=C(OCN1C(=O)c2ccccc2C1=O)c1c(Cl)ccc(Cl)c1Cl 3435703 JDMGOQFQPCZKSI-UHFFFAOYSA-N 384.602 4.057 0 40 GIAB CSc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 3531039 NDPZQPGSYZENAZ-GOSISDBHSA-N 396.443 4.479 0 40 GIAB Cc1c(Cl)cccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3554183 ADANTHWHZGGBMK-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB COc1cc(C(=O)OCc2ncc(-c3ccccc3)o2)ccc1OC(F)F 4370842 CRPZUAPRCUQTAR-UHFFFAOYSA-N 375.327 4.309 0 40 GIAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2 4503004 PAPIWVAKHLCPAS-UHFFFAOYSA-N 384.284 4.272 0 40 GIAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1 4813948 XYLBJEFOOPUJTD-SANMLTNESA-N 399.490 4.353 0 40 GIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccccc1 5252966 YAMMEPIKQYVLCW-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2cccc(OC)c2)cc1OC 5558376 GUKVKSKQNCBSSC-UHFFFAOYSA-N 380.238 4.117 0 40 GIAB Cc1ccc(-n2ncc3c(SCC(=O)c4ccc(F)cc4)ncnc32)cc1 5561803 CUNMGPAXZHHEKC-UHFFFAOYSA-N 378.432 4.238 0 40 GIAB C[C@@]12C(=O)N(c3ccccc3O)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 5677118 XTKSKFBQGXFLTL-YQDNHFOKSA-N 381.431 4.179 0 40 GIAB Cc1ccc(-c2c(C)sc3nc(CSc4nccn4C)[nH]c(=O)c23)cc1 6370141 OTZOGIDBXHGPIS-UHFFFAOYSA-N 382.514 4.294 0 40 GIAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1OC 6581508 YTBQKZYTXBBISC-UHFFFAOYSA-N 385.441 4.297 0 40 GIAB CCc1ccc(C(=O)COC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 7169608 OQTGTSDVCGBRAK-UHFFFAOYSA-N 399.450 4.082 0 40 GIAB c1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CC3)o2)cc1 7533486 UISJKMHKVWZNRC-UHFFFAOYSA-N 376.445 4.017 0 40 GIAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(F)c(Cl)c1 7654113 DSUICMVNEPGPJT-UHFFFAOYSA-N 399.647 4.000 0 40 GIAB CCN(CC(=O)NC(C)(C)C)c1ncnc2scc(-c3ccc(F)cc3)c12 7984406 VTIFRCSBBSNCLH-UHFFFAOYSA-N 386.496 4.238 0 40 GIAB CC1CCN(c2ccc(NC(=O)c3ccccc3N3CCCC3=O)cc2)CC1 8129007 WYIPKATWDSUDPR-UHFFFAOYSA-N 377.488 4.302 0 40 GIAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 8275790 OULJIBZAMBIYQF-UHFFFAOYSA-N 384.486 4.030 0 40 GIAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 8394723 KWGLDDYRQHIVIK-UHFFFAOYSA-N 397.287 4.421 0 40 GIAB CCOc1ccccc1NC(=O)Cc1csc(NC(=O)c2cccs2)n1 8705096 YKCPFOCAVACEBI-UHFFFAOYSA-N 387.486 4.037 0 40 GIAB C[C@@H]1CCc2c(sc(NC(=O)CCCc3c[nH]c4ccccc34)c2C(N)=O)C1 8987561 IDCUFXPTUMKQNK-CYBMUJFWSA-N 395.528 4.415 0 40 GIAB O=C(OC/C=C/c1ccccc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9135983 IVFRDEPWHOMRIF-NTEUORMPSA-N 396.446 4.315 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1 9897710 JNJULYHMHUKDKV-UHFFFAOYSA-N 392.434 4.229 0 40 GIAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1NS(C)(=O)=O 10112026 BSEQHNLMYHBIOD-OAHLLOKOSA-N 388.533 4.155 0 40 GIAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc3sccc3c2)cc1 10218716 WMOBHIMJSRJBER-UHFFFAOYSA-N 389.498 4.103 0 40 GIAB COc1ccc2c(c1)CCCN2C(=O)COC(=O)c1cc2cc(Cl)ccc2o1 11186631 CPWHLHMAGABKAU-UHFFFAOYSA-N 399.830 4.231 0 40 GIAB COC(=O)C(C)(C)ONC(c1ccccc1)(c1ccccc1)c1ccccc1 11917694 UEFSFVGRGCDUCS-UHFFFAOYSA-N 375.468 4.451 0 40 GIAB Cc1cc2oc(C(=O)N(C)Cc3nc4cc(Cl)ccc4[nH]3)cc(=O)c2cc1C 12147545 KMCBYIMMYLZUTR-UHFFFAOYSA-N 395.846 4.212 0 40 GIAB CC(C)C(=O)N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 12183350 AYHAEPGWFHROQG-CRAIPNDOSA-N 393.503 4.147 0 40 GIAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(OC)cc2)c(C)c(C)n1CCC 12322011 RZPTWTXSYXUOBD-UHFFFAOYSA-N 392.521 4.095 0 40 GIAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4CCCCC4)CC3)nc12 12342250 OUTUJVRAZRISRM-UHFFFAOYSA-N 377.941 4.487 0 40 GIAB COc1ccc([C@@H](NC(=O)c2cc3cc(Cl)ccc3o2)c2nccn2C)cc1 12525682 DCCXNFZIVZZIOH-LJQANCHMSA-N 395.846 4.348 0 40 GIAB O=C(Nc1ccc(F)cc1Cl)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12752954 XOUDZTIYGFUEMY-RMKNXTFCSA-N 386.854 4.370 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1 12760768 BQYMBBKMZWEEIC-UHFFFAOYSA-N 398.462 4.371 0 40 GIAB COc1ccc(CNC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 12808193 GEKUBFOFMOFFES-NRFANRHFSA-N 384.476 4.053 0 40 GIAB COCCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 12897468 LFXVLYWCLAYNRD-VAWYXSNFSA-N 387.439 4.061 0 40 GIAB C[C@@H]1CCc2sc(-c3nnc(SCc4ccc(C(N)=O)cc4)o3)cc2C1 12902940 XKNNBCYTVCBIDC-LLVKDONJSA-N 385.514 4.314 0 40 GIAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 12985306 XWGHKVUHTBYRHF-CRVDFBCUSA-N 396.918 4.469 0 40 GIAB Clc1cccc(Cl)c1CN(CCCN1CCOCC1)Cc1cccnc1 13569043 CLDGNUPWGVVKDK-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB CC1CCN(CCCNC(=O)CSCc2c(Cl)cccc2Cl)CC1 13612986 SDYRTVDCHPBPRF-UHFFFAOYSA-N 389.392 4.465 0 40 GIAB Cc1cccc(CS(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 13647368 IVKLWHQZEMYQFY-UHFFFAOYSA-N 399.487 4.333 0 40 GIAB O=C(OCC(=O)N1CCc2sccc2C1)c1ccc(Oc2ccccc2)cc1 14212023 XEUQGUHSARSZNY-UHFFFAOYSA-N 393.464 4.282 0 40 GIAB Cc1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1 15013406 NUTFAVSZKXVEOO-DEDYPNTBSA-N 375.403 4.018 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 15081809 IUBKAWFJIXQTGM-INIZCTEOSA-N 394.471 4.115 0 40 GIAB C[C@H](NC(=O)CCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 15197667 MSEBOEAFMNSXNM-ZDUSSCGKSA-N 397.949 4.103 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)OCc3ccc(Cl)c(Cl)c3)CC2=O)cc1 16292899 RDCUPISVWAKYJK-AWEZNQCLSA-N 378.255 4.398 0 40 GIAB Cc1sc2nc(SCC(=O)c3ccccc3Cl)n(C)c(=O)c2c1C 16755695 JITWNLQQLHHBEF-UHFFFAOYSA-N 378.906 4.240 0 40 GIAB O=C(Cc1csc(Nc2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCO2 16850315 TVKMEVUVOUSSAQ-UHFFFAOYSA-N 387.848 4.450 0 40 GIAB C[C@H](Sc1nc(NC2CC2)c2ccccc2n1)C(=O)N1CCc2ccccc21 17736248 PNKLAZIFCKVNQN-AWEZNQCLSA-N 390.512 4.274 0 40 GIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1F 18229958 VWGVRLBTJZBTRJ-JQBYJRRVSA-N 387.385 4.361 0 40 GIAB CNC(=O)[C@]1(Cc2cccc(-c3cccc(F)c3)c2)CCCN(C(=O)C(C)C)C1 19085403 JWVCLXGEHLHXBV-DEOSSOPVSA-N 396.506 4.046 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3c(F)cccc3F)C2)n1 19286817 MKVFMFQRXAWSPO-MRXNPFEDSA-N 394.425 4.145 0 40 GIAB Cc1noc(C)c1C(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19579947 UMHDFWJCKWCVJS-GFCCVEGCSA-N 392.381 4.206 0 40 GIAB Cc1ncc(CN2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)s1 19704263 IYLZDSPPHZGMSQ-CQSZACIVSA-N 388.924 4.397 0 40 GIAB Cc1ccccc1OCCN1CC[C@@H]2[C@H]1CCCC(=O)N2Cc1ccccc1 19713125 BUGVHMWRINBGID-FGZHOGPDSA-N 378.516 4.029 0 40 GIAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)COc1ccc(Cl)c(C)c1 20144251 YGZUEQYRUDYFER-UHFFFAOYSA-N 384.215 4.026 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1c(C)cc(C)cc1C 20897163 RAUXEELPNLIDEC-AWEZNQCLSA-N 375.852 4.458 0 40 GIAB CCN(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)C1=CCCC1 22030799 HTROVDLRPCUMCM-UHFFFAOYSA-N 388.562 4.161 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1cccc2ncccc12 22204300 RHDKWAVKPSGZKB-LBPRGKRZSA-N 393.447 4.278 0 40 GIAB COc1ccccc1CN(C)C[C@H](O)COc1ccc(-c2ccccc2)cc1 22240809 BBUQDPSNKVKYIC-QFIPXVFZSA-N 377.484 4.234 0 40 GIAB Cc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)n(-c2ccc(F)cc2)n1 28242470 AHZXQJYCUOCCKY-UHFFFAOYSA-N 399.813 4.063 0 40 GIAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)COc2ccc(Br)cc2)o1 29885400 MMOWSYOLMMPWKR-BLLLJJGKSA-N 378.266 4.203 0 40 GIAB COc1ccc(Br)cc1CN[C@@H](c1ccccc1)c1nccn1C 30643134 KXGLNGMYVUDAJU-SFHVURJKSA-N 386.293 4.070 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)c1 32609710 ZSEPNASSZAOJPX-UHFFFAOYSA-N 379.460 4.126 0 40 GIAB CC(=O)Nc1cccc(OCc2nnc(-c3ccc(Br)cc3)o2)c1 32957960 PNCRZNYVIKRJFL-UHFFFAOYSA-N 388.221 4.037 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(OC)cc2OC)cc1 36358185 XVYILDXFDUEKHR-QGZVFWFLSA-N 379.416 4.022 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1cccc(C(F)(F)F)c1 36729414 XIQVVRLLLRBIRD-DZGCQCFKSA-N 394.393 4.028 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@H]3CC(c4cccc(F)c4)=NO3)cc2)cs1 36760357 VTZFYEGOXCDVNC-LJQANCHMSA-N 381.432 4.389 0 40 GIAB COc1ccc([C@@H]2CCN(C(=O)c3cc(OC)ccc3Br)C2)cc1 38566714 WMQOKDMBFYJKLE-CQSZACIVSA-N 390.277 4.096 0 40 GIAB Cc1nc(C)c(-c2nnc(SCc3noc(-c4cccs4)n3)o2)s1 40051720 RSGGRRBPXQLXHU-UHFFFAOYSA-N 377.476 4.214 0 40 GIAB O[C@H](CNc1nc(-c2ccncc2)nc2ccccc12)c1ccc(Cl)cc1 40059631 VRHHFJNEPCWLEG-LJQANCHMSA-N 376.847 4.491 0 40 GIAB c1csc(-c2nnc(Sc3cnc4ccccc4n3)n2C[C@H]2CCCO2)c1 41872494 VMBRLQQDFOBBKF-CYBMUJFWSA-N 395.513 4.280 0 40 GIAB C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1CN1CCCCC1 43744355 NMJASIOPLDLLSA-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1C(C)C 44331652 RHUSLHYGAWSNDT-IBGZPJMESA-N 395.547 4.276 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(OC)c4)c32)c1 44921584 YQALIKBMDAVIHO-QGZVFWFLSA-N 392.411 4.316 0 40 GIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc3c(c2)CCCN3C)no1 64846210 QDNIMGWYAUEHQP-UHFFFAOYSA-N 394.500 4.305 0 40 GIAB Cn1cc(NC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1=O 65656001 URXAKJBWQXMWJB-DUXPYHPUSA-N 390.283 4.075 0 40 GIAB O=C(NCCn1ccc2ccc(Cl)cc21)C1(c2ccccc2)CCOCC1 70666244 LHBAPULVYJYDCJ-UHFFFAOYSA-N 382.891 4.159 0 40 GIAB biogenic CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)Cc1csc(NC(=O)C(C)C)n1 71844242 SHCRRSADPOFQAM-RTBURBONSA-N 399.560 4.465 0 40 GIAB CC(C)C[C@@H](C(=O)Nc1cccc2c1ccn2C)N1Cc2ccccc2C1=O 72401306 QKMRKGVIAUPOTK-NRFANRHFSA-N 375.472 4.188 0 40 GIAB CCOc1ccc(NC(=O)NC[C@@H](c2cn(C)c3ccccc23)N(C)C)cc1 77171675 KGJWFRRSOZZQPY-NRFANRHFSA-N 380.492 4.001 0 40 GIAB Cc1ccc(-c2ncco2)cc1NC(=O)[C@H](c1ccccc1)N1CCSCC1 95444056 OVOYADIRGSWVOJ-FQEVSTJZSA-N 393.512 4.379 0 40 GIAB c1cncc(-c2nnc3n2C[C@@H](CSc2ccnc4ccccc24)S3)c1 95465697 MVHNHWIAYCLXRG-AWEZNQCLSA-N 377.498 4.155 0 40 GIAB O=C(NCCn1ccc(-c2ccncc2)n1)C1(c2ccc(Cl)cc2)CCCC1 96026144 ILIVUKKBKVERTM-UHFFFAOYSA-N 394.906 4.227 0 40 GIAB Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)Nc1ccccc1F)CC2 96083879 DUHLZCJHNZXAGJ-UHFFFAOYSA-N 394.425 4.363 0 40 GIAB Cc1cc(CN2Cc3ccccc3C3(CCN(c4cnccn4)CC3)C2)oc1C 96242560 DPPFCUTUAXZYII-UHFFFAOYSA-N 388.515 4.240 0 40 GIAB c1ccc(CNc2ccc3c([C@H]4CCCN4Cc4ccncc4)nnn3c2)cc1 96267939 GZUFLUCQTPHZQY-OAQYLSRUSA-N 384.487 4.074 0 40 GIAB O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)c(C(F)(F)F)c1 98072843 YFLUVSGACDWUBX-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CCCNc1c(NC(=O)Nc2cccc(C(C)=O)c2)c(=O)oc2ccccc12 101095181 HCOKMKRQHGVVAT-UHFFFAOYSA-N 379.416 4.462 0 40 GIAB Nc1nc(O)c2c(n1)N=C1C(=C(O)c3ccccc31)[C@@H]2c1cccc2ccccc12 101920315 AOBBEXPMCJZKRA-KRWDZBQOSA-N 392.418 4.467 0 40 GIAB Cc1ccc(COc2ccc([C@H]3C=C(c4cccnc4)Nc4nnnn43)cc2)cc1 103419152 CCEGZUDRLWNGCQ-JOCHJYFZSA-N 396.454 4.012 0 40 GIAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1cccc(OC)c1 103591720 ZAWTUHVZVVXLPX-LJQANCHMSA-N 375.424 4.402 0 40 GIAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)ccc1OC(C)C 222572674 BHGHHGMZLLCPLQ-PNHOKKKMSA-N 383.517 4.467 0 40 GIAB COc1cc(C)c([C@H](C)NS(=O)(=O)Cc2ccc(F)cc2)cc1C(C)C 223323716 GTPKGBZDFBFTNM-HNNXBMFYSA-N 379.497 4.447 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1 223408104 FFXMFWGJIUPBFM-RBUKOAKNSA-N 381.526 4.324 0 40 GIAB CCCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224210036 HIUFBKOYCVQWJR-UHFFFAOYSA-N 388.533 4.049 0 40 GIAB CCOc1ccc(C(=O)N2CCOCC2)cc1COc1ccccc1C(C)(C)C 224513998 KLMOBZURINDTIZ-UHFFFAOYSA-N 397.515 4.434 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COC 224691181 YAURKNXRMXUOIX-UHFFFAOYSA-N 399.468 4.485 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCSCc2cccc(C)c2)c1C 225337870 XNWBJTSBZLPDNI-UHFFFAOYSA-N 388.558 4.310 0 40 GIAB O=C(CSCc1ccc(Cl)cc1F)NCc1nc(-c2ccccc2)no1 225580932 WGDUQWSSBKJZJV-UHFFFAOYSA-N 391.855 4.079 0 40 GIAB COC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2F)c1 225612806 WSIHTSLBFHLREP-UHFFFAOYSA-N 392.521 4.222 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OCC)CCCC2)cc1C(=O)OCC 225828741 XNSTXIVVDMNDDA-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB O=C(N1CC[C@@H](n2cc(C3CC3)nn2)C1)C1(c2ccc(Cl)cc2)CCCC1 244998675 KPEGDOZHTXWLIS-GOSISDBHSA-N 384.911 4.094 0 40 GIAB CC(=O)N[C@H]1CCCC[C@]12CN(Cc1csc3ccc(Cl)cc13)CCO2 306139099 SPIDTRYOCVOXPE-PMACEKPBSA-N 392.952 4.204 0 40 GIAB CC(=O)Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C 408603334 GLANYMZKADTSAF-UHFFFAOYSA-N 394.496 4.021 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@@H]2C1 408684324 OVLSFNLUPFXUTB-VQTJNVASSA-N 388.467 4.401 0 40 GIAB Oc1nc(-c2ccc(N3CCOCC3)o2)nc2sc3c(c12)CCCCCC3 408988446 HZQQBMJIMMMEGH-UHFFFAOYSA-N 385.489 4.153 0 40 GIAB CC(C)(Oc1ccc(F)cc1)c1nc(-c2ccc(CN3CCCC3=O)cc2)no1 521111012 JZHPKBCJFDQNAY-UHFFFAOYSA-N 395.434 4.312 0 40 GIAB COc1cccc2cc(C(=O)N3CCC[C@@H](Oc4ccncc4Cl)C3)oc12 575614093 WPGRDFYPSWVOPK-CQSZACIVSA-N 386.835 4.173 0 40 GIAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NC(=O)N2CCOCC2)cc1 586660368 CKPCEZOHAKDMKP-UHFFFAOYSA-N 394.258 4.110 0 40 GIAB CCc1c(-c2ccc(Br)cc2)n[nH]c1NC(=O)[C@H]1OCC[C@H]1CC 685940242 ZKOOINBDQNHIGT-BZNIZROVSA-N 392.297 4.155 0 40 GIAB O=C(c1ccccn1)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1889036514 CRSKEUAHEHWQEH-UHFFFAOYSA-N 395.466 4.107 0 40 GIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1 738564 LTXMLQMITWTCBS-UHFFFAOYSA-N 399.494 4.210 0 40 GIAB COc1ccc(C(=O)N(C)c2nc(-c3cc(OC)ccc3OC)cs2)cc1 880987 OUWUMIJLETVXCT-UHFFFAOYSA-N 384.457 4.113 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CCOc4ccccc4)c(=O)c23)C1 1321131 RVOUAUACYJQMBH-CQSZACIVSA-N 383.517 4.083 0 40 GIAB COc1ccccc1NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 1329193 QDUPJUUNRSSSRQ-UHFFFAOYSA-N 390.468 4.364 0 40 GIAB CCc1nc(SCC(=O)NCCc2ccccc2)c2c(C)c(C)sc2n1 1372137 IMOSLJUXWNEOLE-UHFFFAOYSA-N 385.558 4.322 0 40 GIAB COc1ccc(NC(=O)CSCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1980692 WLVXXGQFFFQWNM-UHFFFAOYSA-N 399.299 4.312 0 40 GIAB O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc2c(c1)OCCO2 2184321 LAGWYNIWXILIDS-UHFFFAOYSA-N 384.482 4.312 0 40 GIAB COc1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 2198458 BFZVRSIEMPSIQC-UHFFFAOYSA-N 385.514 4.310 0 40 GIAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C)cc1C 2215199 NAAXPXDMHYCISX-UHFFFAOYSA-N 386.546 4.298 0 40 GIAB CC(C)CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2253998 DYSYUYUEQXIBAI-UHFFFAOYSA-N 388.471 4.418 0 40 GIAB COC(=O)c1cccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 2428123 ZVQKOECDBCNSAT-UHFFFAOYSA-N 399.402 4.499 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1CC 2626997 LVNKBINUJTVNDZ-UHFFFAOYSA-N 384.295 4.211 0 40 GIAB Cc1cc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)no1 2801795 SFDHHWRGMPPZFU-UHFFFAOYSA-N 396.255 4.370 0 40 GIAB Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccccc1C(C)C 3262599 ZAAWYDLOATWEPT-UHFFFAOYSA-N 375.852 4.333 0 40 GIAB Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1NC(=O)c1ccco1 3346625 FRXNEGWTPSNHOR-UHFFFAOYSA-N 381.457 4.428 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1 4199244 WWBFDDVQJRNWNF-DNVCBOLYSA-N 398.425 4.002 0 40 GIAB Cc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 4338251 LPMOHUUERMSSJD-NRFANRHFSA-N 386.451 4.408 0 40 GIAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 4554888 GHZNZLLQZZUDAB-XMMPIXPASA-N 377.484 4.173 0 40 GIAB COc1ccc(CNCC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC 4769656 OBUCWJVKGWIGLC-FHAGJXEFSA-N 396.575 4.482 0 40 GIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2cccc(OC)c2)cc1 4854479 KXIZDBXFIYHFAN-OAQYLSRUSA-N 377.444 4.142 0 40 GIAB Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1 5184564 AHWDCORWJWXXMU-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)OC34CCCC4)cc2)cc1 5274445 GSUCAMODPDTLNS-IBGZPJMESA-N 392.455 4.062 0 40 GIAB CC(C)CCn1c(O)c(C(=O)N[C@@H](C)c2ccccc2)c(=O)c2ccccc21 5563243 UFRYCXVFZPRSLO-INIZCTEOSA-N 378.472 4.244 0 40 GIAB biogenic CCCCCn1c(O)c(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21 5826137 FQVUNBUJXIYBJF-MRXNPFEDSA-N 378.472 4.388 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2F)n1C 6225731 RMOLHRVUGAEKBY-UHFFFAOYSA-N 384.480 4.223 0 40 GIAB CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1 6515665 BNPUAJFQYPNNSM-KPKJPENVSA-N 379.529 4.449 0 40 GIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(C)C)cc2)C1=O 6650154 XCLNXHXAFSWPJR-BOPFTXTBSA-N 391.489 4.101 0 40 GIAB COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2csc(C)n2)cc1 7088119 PWXBPCFZGGMIBQ-HXUWFJFHSA-N 379.485 4.269 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7217078 YPGUEQGOZRQIKG-LBPRGKRZSA-N 386.521 4.041 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccccc2F)n1C 7235708 ARGZUWNILOPZDT-UHFFFAOYSA-N 380.448 4.386 0 40 GIAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(-c2ccccc2)cc1 7274365 SYHRRCWJPFGQAI-UHFFFAOYSA-N 377.440 4.309 0 40 GIAB COc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c(C)c2c1 7485899 XJBSXSCRLLPGEC-SNVBAGLBSA-N 398.484 4.287 0 40 GIAB O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 7639758 KLCYWLDNULQKMG-UHFFFAOYSA-N 377.271 4.484 0 40 GIAB COc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)c(OC)c1 7921197 QOVJSGMJVCVORJ-UHFFFAOYSA-N 392.440 4.023 0 40 GIAB Cc1cc(C2=NN=C(NCc3ccco3)SC2)c(C)n1Cc1cccs1 8269593 SPFDDPYHDGDHRH-UHFFFAOYSA-N 384.530 4.404 0 40 GIAB Cc1ccc(NC(=O)[C@@H](Sc2nnnn2C2CC2)c2ccccc2)cc1Cl 8342681 ZJLADFFXCFEDHJ-KRWDZBQOSA-N 399.907 4.442 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Oc2ccccc2)cc1 8981124 XNGZTGCWNXNYDS-UHFFFAOYSA-N 388.345 4.298 0 40 GIAB O=C(NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1cc(Cl)ccc1Cl 8983697 PVIXVVNAYFCPNW-NSHDSACASA-N 397.689 4.430 0 40 GIAB CC(=O)N[C@@H](CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)c1ccccc1 9154603 ZZKSDEHBZCLBOQ-ACJLOTCBSA-N 378.394 4.150 0 40 GIAB Cc1ccc(-c2nnc3sc(-c4cc(C)nc5ccccc45)nn3c2=O)cc1 10312529 DYJPCLPYVVXTFR-UHFFFAOYSA-N 385.452 4.045 0 40 GIAB CCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O 10418983 ZBAOOQMGDHSAQN-UHFFFAOYSA-N 378.457 4.067 0 40 GIAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2ccccc2Cl)cc1OCC 10543999 XPNIGGAPIHYRRX-AWEZNQCLSA-N 397.924 4.318 0 40 GIAB COc1ccc2c(COC(=O)c3ccc(SC(F)F)cc3)cc(=O)oc2c1 10765368 QPERFPWCYGLZIH-UHFFFAOYSA-N 392.379 4.473 0 40 GIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cc4c(cc3Cl)OCCO4)cc2)n1 10997969 RDCHIOCGSXYNRT-UHFFFAOYSA-N 383.835 4.166 0 40 GIAB CCc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 12785862 BVUXJJXCCAFISN-UHFFFAOYSA-N 375.472 4.328 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1Cl 12788106 GEYPCZYSZDWPCC-IBGZPJMESA-N 394.858 4.447 0 40 GIAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@@H]1C 12990160 GFLJOTNFHSLWQQ-SXGZJXTBSA-N 376.456 4.042 0 40 GIAB Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@H]3CCOc4ccccc43)c12 12999682 CERIZETXTJBYFS-HNNXBMFYSA-N 375.384 4.045 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)Nc4ccc(Cl)cn4)c(C)c3cc12 13625157 OTEQLXWSPQIGDH-UHFFFAOYSA-N 382.803 4.386 0 40 GIAB Cc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2cccc(Cl)c2)on1 19120007 HDMMCBKSISQGOU-QGZVFWFLSA-N 398.894 4.325 0 40 GIAB O=C(c1ccccc1)N1CCO[C@@H](c2ccc(Cc3ccc(F)cc3)cn2)C1 19693003 PWIFBKKNEJEKKC-JOCHJYFZSA-N 376.431 4.025 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C 19911356 OICTWPMVECZDRW-UHFFFAOYSA-N 392.793 4.391 0 40 GIAB CCc1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)cc2)c(Br)c1 19934114 BZJNGTVAPBMELK-ZDUSSCGKSA-N 392.293 4.276 0 40 GIAB Cc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C 20426965 SNADQLQGRHUAQC-UHFFFAOYSA-N 376.500 4.036 0 40 GIAB OC1=Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccncc2)n1C1CC1 20745647 YHJSONASZHZWTB-QGZVFWFLSA-N 377.473 4.370 0 40 GIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C)c2)CC1 21577981 WZUWPOSIOCJILP-UHFFFAOYSA-N 399.922 4.349 0 40 GIAB O=C1NC2(CCCCC2)C(=O)N1CN1CCCC[C@@H]1c1nc2ccccc2s1 21902166 JWJAZGSRZOYXNQ-MRXNPFEDSA-N 398.532 4.036 0 40 GIAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 22237542 PDZWUKYWEJGNCS-UHFFFAOYSA-N 398.919 4.129 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cc(-c2cc3ccccc3o2)on1 22768805 BUXLOSYTIMBPAP-UHFFFAOYSA-N 399.406 4.377 0 40 GIAB COc1ccc(NC(=O)c2csc(-c3ccsc3)n2)cc1N1CCCC1=O 28039670 JTJGRIJXQCRZAQ-UHFFFAOYSA-N 399.497 4.259 0 40 GIAB Cn1cc(Br)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 28225251 MYCZKCDLTQZVPL-UHFFFAOYSA-N 382.567 4.107 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)cc1C 28290962 LKGYQGGIDORKRX-QFIPXVFZSA-N 382.548 4.399 0 40 GIAB Cc1ccc(-c2noc(COc3ccccc3C(=O)N3CCCCC3)n2)cc1 32579182 WEXDLIBOROMWMX-UHFFFAOYSA-N 377.444 4.250 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)COc3ccc(Cl)c(C)c3)no2)cc1 32623975 JMYFKNKNBUEQGZ-UHFFFAOYSA-N 387.823 4.115 0 40 GIAB CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)C1CCN(C(=O)C2CC2)CC1 32776571 INTSLJHDIQLFJM-INIZCTEOSA-N 398.547 4.353 0 40 GIAB CCN(CC)CCOC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@H]1CCCO1 33985952 IEBDTIUHMNLDTC-DHIUTWEWSA-N 383.532 4.453 0 40 GIAB in-vitro C[C@@H](C(=O)c1c[nH]c2ccccc12)n1nnc(-c2cccc(C(F)(F)F)c2)n1 35474258 FVLPSAXADPSNDW-NSHDSACASA-N 385.349 4.284 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)Cc2ncc(-c3cccc(Cl)c3)o2)cc1 36392753 NHJDOOIKGDCTER-UHFFFAOYSA-N 376.865 4.124 0 40 GIAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)c1O 38200489 LDJUMRJNYFZQRI-LMIFWLCCSA-N 397.471 4.102 0 40 GIAB COc1cc2c(cc1CN(CCCn1ccnc1)Cc1ccccc1C)OCO2 43277691 UFPDTEHZHGFHEB-UHFFFAOYSA-N 393.487 4.021 0 40 GIAB C[C@H](NC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1)c1cc2ccccc2o1 44016603 MQZBJDVUQVTLDY-ZDUSSCGKSA-N 388.431 4.304 0 40 GIAB Cc1cc(OCC(=O)Nc2c(C)cc3nc(N)sc3c2C)ccc1Cl 45890276 GRKABHLACQEPLW-UHFFFAOYSA-N 375.881 4.475 0 40 GIAB Cc1ccc2nc(COc3ccccc3C(=O)Nc3ncc(C)s3)cn2c1 47065305 QWEWDRUXBPWHAC-UHFFFAOYSA-N 378.457 4.239 0 40 GIAB Cc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)/C=C/c1ccccc1 59502338 WMVPPZJSDLKCNL-FOCLMDBBSA-N 396.446 4.295 0 40 GIAB O=C(/C=C/c1cccc(Oc2ccccc2)c1)N[C@@H](Cc1ccccc1)C(=O)O 62715468 LWRHDZQWGXJXOI-FRFYRWIFSA-N 387.435 4.304 0 40 GIAB COc1cc(NC(=O)/C=C/c2cc(C)c(C)cc2C)ccc1N1CCOC1=O 63707177 BWEIZRNBZAOLNV-VMPITWQZSA-N 380.444 4.229 0 40 GIAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 67299235 NONGKEQFBDRFDH-FLFQWRMESA-N 378.359 4.033 0 40 GIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1c[nH]ccc1=O 69815715 TWUTUUYENIHYSN-UHFFFAOYSA-N 379.363 4.078 0 40 GIAB Cc1cc(NC(=O)CCOc2cccc(Br)c2)ccc1N(C)C 70020110 GJKVMTJGUPUARD-UHFFFAOYSA-N 377.282 4.231 0 40 GIAB Cc1cccc(C[C@H](CC(=O)Nc2ccc(C)c(Br)c2)C(=O)O)c1 71405914 OBQXSXDMOHARJX-OAHLLOKOSA-N 390.277 4.338 0 40 GIAB Cc1n[nH]cc1C(=O)N1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1 72349768 YXCHVFDHHRBGCD-KRWDZBQOSA-N 394.906 4.377 0 40 GIAB O=S(=O)(Cc1ccc(F)cc1)N(CCc1cccs1)Cc1ccco1 77183986 JZDVIIMUYBTSNA-UHFFFAOYSA-N 379.478 4.055 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)c1cncc(Br)c1 90592724 MPKZORFFBLEIIF-UHFFFAOYSA-N 394.319 4.268 0 40 GIAB O=S(=O)(NCc1ccccc1)c1nc(-c2ccccc2)oc1-c1ccccc1 94992780 IUVWBJQPEVBHTI-UHFFFAOYSA-N 390.464 4.487 0 40 GIAB OC1CCN(c2ncccc2NCc2cc(Br)ccc2Cl)CC1 95983806 UPJVADDOQHMYGL-UHFFFAOYSA-N 396.716 4.071 0 40 GIAB COc1ccc(OCc2nc(CNc3ncccc3OC(F)F)cs2)cc1 97143602 CXEGZBMWDNOBCP-UHFFFAOYSA-N 393.415 4.339 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl 108838678 FMFJNFIDEHMIKY-WCABBAIRSA-N 393.698 4.140 0 40 GIAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)ccc1OC 222660746 MLWLBRJNQJIOPL-YSGRDPCXSA-N 383.517 4.468 0 40 GIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 222673698 SXUNZVPPFJBXBL-INIZCTEOSA-N 386.923 4.215 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCCCc1ccc(OC)c(OC)c1 222998660 PXSCFYPXXCVKRQ-HXUWFJFHSA-N 385.504 4.227 0 40 GIAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N(C)Cc1nc(-c2cccs2)no1 223004242 OUACCXXWWGTOJW-INIZCTEOSA-N 385.489 4.231 0 40 GIAB COc1cc(C)c(S(=O)(=O)NC(C)(C)Cc2ccccc2)cc1C(C)C 223624026 KVIOKZMMENLXSI-UHFFFAOYSA-N 375.534 4.427 0 40 GIAB CN(C)c1nc(N2CCCCC2)ncc1NC(=O)c1ccc(C(C)(C)C)cc1 224354880 DMFPGHRPTUGACB-UHFFFAOYSA-N 381.524 4.083 0 40 GIAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCCc1ccc(F)cc1 224556527 CAEVSCKMDFIGMH-UHFFFAOYSA-N 376.431 4.078 0 40 GIAB COc1ccc([C@H](C)Nc2ncncc2-c2nc(-c3cccs3)no2)cc1 225579170 NMQSWELPMRRHNE-LBPRGKRZSA-N 379.445 4.437 0 40 GIAB CC[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 225722486 NYINQHFCCNPZMW-MRXNPFEDSA-N 382.938 4.181 0 40 GIAB Cc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)cc1 225817245 JBMWFVGSGGXWST-UHFFFAOYSA-N 376.844 4.324 0 40 GIAB CC1(C)[C@@H]2C[C@@H]3[C@@H](c4cc(Cl)c5c(c4)OCCCO5)OCC[C@@]3(C2)[C@@H]1O 257341508 ZKPWSOPIAOEYOH-AEUMIPGSSA-N 378.896 4.376 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3-c3ccccn3)N21 260766237 JKOOCAAOTJKZHR-YSGRDPCXSA-N 375.501 4.247 0 40 GIAB O=C(NC1CCCCCC1)c1nc(-c2ccnn2C2CCCC2)n2ccncc12 306130803 JPVNABJNEIYDQC-UHFFFAOYSA-N 392.507 4.161 0 40 GIAB Fc1ccccc1CN1CCC[C@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 306138847 SJCSFGHTUCZTIO-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB CCOc1cc(CNc2ccc(OC)cc2)cc(I)c1O 409113481 GJHKDHWEQDJVEZ-UHFFFAOYSA-N 399.228 4.016 0 40 GIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC3CCCCC3)C1=O)OCO2 409146468 STEYOQVACSQKIM-GIJQJNRQSA-N 389.473 4.431 0 40 GIAB Cc1nnc(CNc2cc(C)c(F)cc2C(=O)N[C@H](C)c2ccccc2)s1 515931530 JHKVYNXZWMRVHS-CYBMUJFWSA-N 384.480 4.397 0 40 GIAB CCOC(=O)[C@@H](Oc1ccccc1OCc1ccccc1)C(=O)c1ccccc1 526059763 QGTNJWSRPYXQAF-QHCPKHFHSA-N 390.435 4.459 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)c2[nH]nnc2Nc2ccc(Cl)cc2)cc1 1775968436 GJZLKODMSMQTDS-UHFFFAOYSA-N 390.896 4.332 0 40 GIAB Cc1cc(OC[C@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)ccn1 1775970679 JTGCIHXSZYJRLH-HNNXBMFYSA-N 378.394 4.340 0 40 GIAB COc1cc(Cl)c(C)cc1NC1=C(Cl)C(=O)N(c2ccc(C)cc2)C1=O 645475 WSCAJUFHYBLPRF-UHFFFAOYSA-N 391.254 4.401 0 40 GIAB O=C(Nc1ccc(Cl)c(N2C(=O)CCC2=O)c1)c1ccc2ccccc2c1O 1436920 SVQFNDIUXTZPRN-UHFFFAOYSA-N 394.814 4.105 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC(N2CCN(c3ccccc3)CC2)CC1 1457258 KUXCNYSBVCVBQI-UHFFFAOYSA-N 399.538 4.267 0 40 GIAB O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)c1 2195657 CPYGIJYDGYYMFP-UHFFFAOYSA-N 378.359 4.029 0 40 GIAB Nc1c(C(=O)Nc2cc(F)ccc2F)sc2nc(-c3ccncc3)ccc12 2297092 YZRUXBKEOKTMDE-UHFFFAOYSA-N 382.395 4.471 0 40 GIAB Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1C 2622372 OOHXUUHURANCPM-ZDUSSCGKSA-N 382.441 4.446 0 40 GIAB COc1ccc(-c2nc(NC(=O)Cc3ccc(OC)c(OC)c3)sc2C)cc1 2639696 RKHWGXDCXVUJPG-UHFFFAOYSA-N 398.484 4.326 0 40 GIAB CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3ccccc3nc2s1 2722851 RCZOILSXOAXXMB-UHFFFAOYSA-N 391.496 4.352 0 40 GIAB Cc1cccc(OCCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 3435937 YOVXELJYWBFTRL-UHFFFAOYSA-N 376.456 4.014 0 40 GIAB Cc1cc(-n2c(C)cc(C(=O)CSc3ccc4c(c3)OCCO4)c2C)no1 3499146 JKFXVWKQEUBHKC-UHFFFAOYSA-N 384.457 4.137 0 40 GIAB O=C(CSc1nnc2ccccn12)Nc1cc(C(F)(F)F)ccc1Cl 3505617 HWJDIAVVBGIKNN-UHFFFAOYSA-N 386.786 4.132 0 40 GIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1cccs1 4374719 DTLAJSUULRSIHD-UHFFFAOYSA-N 388.905 4.145 0 40 GIAB COc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)c(OC)c1OC 4678902 NHPBKJPPWOIOES-UHFFFAOYSA-N 381.476 4.342 0 40 GIAB COc1cc(Br)cc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1ccccc1 4852910 FZUBZHRGWQPSQP-RDTXWAMCSA-N 389.249 4.227 0 40 GIAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(C(F)(F)F)cc1 4924337 QLISHWWAFBQOGQ-SNVBAGLBSA-N 396.394 4.213 0 40 GIAB CCCCOc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1 4966092 CVKONJUWVWABNQ-UHFFFAOYSA-N 382.508 4.127 0 40 GIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=O)Nc2cccc(C)c2)c1 5256320 HUKLSDJBHXTVSN-JOCHJYFZSA-N 391.471 4.451 0 40 GIAB CCOc1cccc2sc(N(Cc3ccccc3)C(=O)C3=COCCO3)nc12 5299685 IRQWOGRNFPXWAZ-UHFFFAOYSA-N 396.468 4.116 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)COc1ccc(Cl)cc1C)CC2 5423882 NFQNLWHIRKCMKA-CQSZACIVSA-N 389.879 4.190 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1C 6234099 AOFNLHFTZLBCBF-UHFFFAOYSA-N 397.283 4.435 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1 6258997 RJXASFFULXICAP-JXMROGBWSA-N 396.468 4.488 0 40 GIAB NC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 6271717 FOSUUDYBKQTBGZ-UHFFFAOYSA-N 380.831 4.270 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 6507387 XWUGZESRVSPWRV-UHFFFAOYSA-N 396.468 4.138 0 40 GIAB O=C([C@@H]1CN(Cc2nc3ccccc3s2)c2ccccc2O1)N1CCCCC1 7251981 LBDXZXXTGMVMGU-IBGZPJMESA-N 393.512 4.076 0 40 GIAB CCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 7262426 OIKCMWMXBWBSSK-UHFFFAOYSA-N 394.496 4.294 0 40 GIAB O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1CCCn1ccnc1 7343508 YKQCWHKKPHFIRC-UHFFFAOYSA-N 381.435 4.390 0 40 GIAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1 7500011 YCMKOEQUAWVULH-UHFFFAOYSA-N 375.432 4.286 0 40 GIAB C[C@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)Nc1ccc(Cl)cc1Cl 7637045 BKLOUHZWSDPAKS-NSHDSACASA-N 392.238 4.340 0 40 GIAB COc1ccc2cc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)c(Cl)nc2c1 7982057 AGVFAKPQSJWNBV-UHFFFAOYSA-N 386.835 4.401 0 40 GIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cccc(C)c1 8113820 AMUNEYAHZXRDCG-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(F)c3)cc2)cc1 8287642 IYHOHWJZKSMZBW-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccccc4)c(C)s3)CC2=O)cc1 8473841 FXCOFZXXFARRRG-KRWDZBQOSA-N 391.496 4.419 0 40 GIAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 8917102 SHEZSXCJFASALT-FQEVSTJZSA-N 393.439 4.161 0 40 GIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc(F)cc1 9037029 HOMWKBQHCQKQKJ-UHFFFAOYSA-N 380.444 4.338 0 40 GIAB CCC[C@]1(c2ccccc2)NC(=O)N(Cc2cccc(Br)c2)C1=O 9548487 DSWGGNIKYWFFEX-LJQANCHMSA-N 387.277 4.197 0 40 GIAB CCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C 11566274 OHZPFNAAGBXTMF-UHFFFAOYSA-N 387.505 4.361 0 40 GIAB CCN(CC)[C@H](Cn1c(=S)[nH]c2ccccc2c1=O)c1cccc(OC)c1 12550050 QJMIRWZAQUGVLT-LJQANCHMSA-N 383.517 4.151 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)nc1 12742637 YYVNSBAZIIQJFP-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@@H](C)c1cccc(Cl)c1 12757834 FGSSLXIEDVXXKC-ZDUSSCGKSA-N 381.863 4.203 0 40 GIAB O=C(c1ccc(OC(F)F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12776552 QYBKFDNROHPDIC-MRXNPFEDSA-N 375.371 4.037 0 40 GIAB Clc1cccc(Cl)c1OCCSCc1nnnn1-c1ccccc1 12791671 BHTVGVCBSBOTGH-UHFFFAOYSA-N 381.288 4.281 0 40 GIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Nc1cc(C)on1)CC2 12853296 BBDYSQGXIJEAGI-IBGZPJMESA-N 399.472 4.241 0 40 GIAB Fc1cc(COc2nnc3ccccn23)c2c(c1)CO[C@@H](c1ccccc1)O2 12886812 JSYIPOSEPFBDNS-HXUWFJFHSA-N 377.375 4.055 0 40 GIAB CCOc1cc2c(cc1CNC(=O)c1ccccc1Br)O[C@H](C)C2 12979899 AVMHYSLJWWSDDW-GFCCVEGCSA-N 390.277 4.101 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4ccccc4c3)n2)C[C@@H](C)O1 12994088 ASGJRANGHBBHDC-GASCZTMLSA-N 381.501 4.158 0 40 GIAB Cc1ccccc1N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1 13062109 UQIWFDFQFQKQAO-IBGZPJMESA-N 395.572 4.035 0 40 GIAB COc1ccc([C@@H](CNC(=O)c2cc3c(s2)CC[C@@H](C)C3)N2CCCC2)cc1 14701033 WKPNCKXXQVJSLT-OXQOHEQNSA-N 398.572 4.448 0 40 GIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@H]4CCCC[C@@H]4C)cc3C2=O)c1 15662303 VSNMZAVYYYATJD-YWZLYKJASA-N 390.483 4.413 0 40 GIAB O=C(Nc1ccc(OC(F)F)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 15662455 MKQZDCSGIAEKJN-OAHLLOKOSA-N 396.393 4.433 0 40 GIAB Cc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1 16020270 DOZFHKPYWWMICF-GBXCKJPGSA-N 382.419 4.076 0 40 GIAB Cc1ccccc1OC[C@H](O)CN(CCc1ccccc1)Cc1ccccc1 16758602 OPHXZCSVOYFKQV-XMMPIXPASA-N 375.512 4.480 0 40 GIAB Cc1cc(C(F)F)nn1[C@H](C)C(=O)N[C@@H](Cc1cccs1)c1ccccn1 19119055 QZFVTIQCPSISMP-CJNGLKHVSA-N 390.459 4.247 0 40 GIAB Cc1cc(-c2cc(=O)n(Cc3ccc(F)cc3Cl)nc2-c2ccco2)on1 19121155 XVDDAXQNTUDNDB-UHFFFAOYSA-N 385.782 4.308 0 40 GIAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C[C@@H]3CCOC3)cc2N1 19451294 OWPRLUNJDLJKOA-XJNFMUPTSA-N 386.462 4.000 0 40 GIAB CCc1noc(C)c1C(=O)N1CCCC[C@H]1c1nc(C)ncc1-c1ccncc1 19521235 ZXYHTQLBBOTKAK-IBGZPJMESA-N 391.475 4.073 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CCCN2C(=O)c2ccccc2F)n1 19558516 AXBWUSUGOMNKOI-GOSISDBHSA-N 380.423 4.173 0 40 GIAB O=C(c1cc(C2CC2)nc2ccccc12)N(Cc1ccccn1)C[C@H]1CCCO1 19663505 SHJQOMWJRKASRR-LJQANCHMSA-N 387.483 4.329 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(Br)c1)c1ccc(C)cc1 20495174 OKSUUZPQZPHFLP-INIZCTEOSA-N 398.322 4.196 0 40 GIAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(Cl)ccc1Cl)cn2C 22237208 QHNOXCBDROCQBY-UHFFFAOYSA-N 391.254 4.496 0 40 GIAB COCc1c(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)oc2ccccc12 26053677 OCZWYJHLBJYSJB-UHFFFAOYSA-N 388.803 4.361 0 40 GIAB O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ncc(Cl)cc1Cl 27936703 FTJSUPZOTOQTJA-UHFFFAOYSA-N 379.169 4.120 0 40 GIAB CC(C)(C)c1ccc(OCc2ccc(C(=O)NCCCn3ccnc3)o2)cc1 27985279 KIQFVLYTYWBQKW-UHFFFAOYSA-N 381.476 4.173 0 40 GIAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)c2ccccn2)cc1 27990124 OLUXWAULYFNGQY-UHFFFAOYSA-N 376.456 4.265 0 40 GIAB Cc1sc2nc(CSCc3nc(Cc4ccccc4)no3)[nH]c(=O)c2c1C 31646310 QBKWPACXCTTWOM-UHFFFAOYSA-N 398.513 4.009 0 40 GIAB COC(=O)c1ccc(F)c(NC(=O)c2cc3cccc(Br)c3o2)c1 31717967 RFVQOOGAIHVKLR-UHFFFAOYSA-N 392.180 4.373 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1 32869080 HGUYSNWQRDMRAB-UHFFFAOYSA-N 381.350 4.195 0 40 GIAB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(Br)cc1 35647562 HVYXQPYSFPVCPB-NTEUORMPSA-N 377.238 4.480 0 40 GIAB CCc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)nc1-c1ccccc1 35897669 ONISCLVVLIAURN-OQUILHJVSA-N 382.485 4.224 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N(C)CCOc2ccccc2F)n1 40104883 FYCIBZUPDGUIBL-UHFFFAOYSA-N 382.439 4.171 0 40 GIAB Cc1ccn2cc(CNC(=O)c3sc(-c4ccc(F)cc4)nc3C)nc2c1 40157623 ISXNADZJVANOCS-UHFFFAOYSA-N 380.448 4.144 0 40 GIAB COc1ccc(/C=C/c2nc3ccccc3n2CC(=O)N2CCCCC2)cc1 40238506 VQFFETJQXWPYIW-SDNWHVSQSA-N 375.472 4.228 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 44880397 JONJOYUCLGNNDL-AWEZNQCLSA-N 392.908 4.013 0 40 GIAB Cc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)cc1Cl 45704340 UOTDISSNAULAGZ-UHFFFAOYSA-N 387.936 4.257 0 40 GIAB Cc1cccc(CN2CCC(NC(=O)CCc3ccc(Cl)s3)CC2)c1 53506768 HAVCSAVCSYUICG-UHFFFAOYSA-N 376.953 4.423 0 40 GIAB Cc1noc(C2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)n1 54678955 JJTSIGBWRXBVTQ-HXUWFJFHSA-N 394.450 4.077 0 40 GIAB O=C(CCCc1nc(-c2cccs2)no1)N1CCC[C@@H]1Cc1ccc(F)cc1 56000105 GGSJXNXCWRJAEA-QGZVFWFLSA-N 399.491 4.494 0 40 GIAB Cc1cc(C)cc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 58152054 QFYXRUPWHWWQQD-UHFFFAOYSA-N 391.437 4.083 0 40 GIAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccccc3F)oc12 67299000 PGCVVFYFBPBLQN-LVWGJNHUSA-N 392.386 4.336 0 40 GIAB COc1ccc2c(ccn2CCC(=O)Nc2nc(-c3ccccn3)cs2)c1 71286584 VYZFGAZLMRKWCV-UHFFFAOYSA-N 378.457 4.197 0 40 GIAB CC(C)C(=O)Nc1cccc(F)c1C(=O)N(C)Cc1c(F)cccc1Cl 72284232 GFRFVAYHVSZFBZ-UHFFFAOYSA-N 380.822 4.485 0 40 GIAB Cc1cccc(OCCCCC(=O)N2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)c1 79049271 JIPLYQMSUWOZEZ-ZRZAMGCNSA-N 392.543 4.135 0 40 GIAB COc1ccc(C(C)(C)C(=O)N[C@@H](c2ccccc2)c2ccco2)cc1OC 79100696 UTLYSGBRXQBAJG-NRFANRHFSA-N 379.456 4.480 0 40 GIAB CCOc1ccc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)O)cc1C 85397433 DWNGCBCUIMLUHQ-UHFFFAOYSA-N 376.478 4.129 0 40 GIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1cnc2ccccn12)c1ccccc1 96103001 YPTISWKMMPLDKR-SBUREZEXSA-N 399.450 4.096 0 40 GIAB CC[C@@](CNC(=O)CCc1ccccc1Br)(OC)c1ccccc1 96123746 PTECCDYXGVZHDV-FQEVSTJZSA-N 390.321 4.450 0 40 GIAB O=C(c1cscn1)N1C[C@@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@H]2C1 96245490 OYHPIJOLBLGACP-SFTDATJTSA-N 389.524 4.014 0 40 GIAB O=C1c2[nH]nc(-c3cccs3)c2[C@@H](c2cccc(O)c2)N1c1nccs1 96336151 AIFRNPZQGCMXHU-MRXNPFEDSA-N 380.454 4.050 0 40 GIAB Cc1n[nH]c(=O)c(C)c1-c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 100493696 KMDUQRXCELLAMU-CRNXPOROSA-N 399.922 4.262 0 40 GIAB O=C(NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1)[C@H]1CC=CCC1 100738798 QTQJGVISNMRANV-SXLOBPIMSA-N 376.504 4.285 0 40 GIAB Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 100838460 FORNIPXLEOVJBR-BEVDRBHNSA-N 377.440 4.140 0 40 GIAB COC(=O)c1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2ccc(C)c(Cl)c2)C(=O)N1 101085157 ZUKJCLYUUKGMCW-OXJNMPFZSA-N 386.835 4.205 0 40 GIAB C[C@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 128165563 HXKPPYRFMQPVBY-INIZCTEOSA-N 391.496 4.131 0 40 GIAB COc1cccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1OC(C)C 222575647 PPWNVTGPKAKARE-GDIGMMSISA-N 383.517 4.467 0 40 GIAB Cc1cc(C(=O)Nc2ccccc2F)ccc1N(C)S(=O)(=O)c1ccccc1 224192011 JCRTWJVJQXXQIM-UHFFFAOYSA-N 398.459 4.212 0 40 GIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 224530555 ORBUHBCLCHRJEN-UHFFFAOYSA-N 397.456 4.140 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 224630467 IDRBDUZLBLBYPB-JOCHJYFZSA-N 398.522 4.256 0 40 GIAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)cc1 225018240 YFXSCEAIOMCLDT-UHFFFAOYSA-N 379.287 4.401 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 225489056 MHCGSBXQOMBZDE-SIKLNZKXSA-N 396.531 4.096 0 40 GIAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225516536 ZVABLFLMRSCLJI-IBGZPJMESA-N 398.572 4.337 0 40 GIAB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc2c(c1)ncn2C1CCCCC1)[C@@H]1C[C@@H]31 245226443 XGSWUYDZIAKHAF-KIHPVRBWSA-N 387.483 4.099 0 40 GIAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)(C)C)cc3O)nc2c1 408628915 XZNGHKGSLYMTQW-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408699167 VFVHUJNCQVWCEB-UHFFFAOYSA-N 376.366 4.465 0 40 GIAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1 409100611 QRUNJQGWEHHZNE-UHFFFAOYSA-N 396.516 4.268 0 40 GIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409154435 ARJISWOVODLKOQ-GZTJUZNOSA-N 380.469 4.287 0 40 GIAB CNC(=O)c1cc(Oc2cccc(Oc3ncncc3-c3ccccc3)c2)ccn1 537049572 KMHWIRJDKKOZGR-UHFFFAOYSA-N 398.422 4.483 0 40 GIAB CCC[C@]1(CO)CCN(C(=O)c2ccc(OC)cc2OC2CCCCC2)C1 585085143 LADKZECWEHQYGU-QFIPXVFZSA-N 375.509 4.031 0 40 GIAB Cc1cccnc1CN1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 643913082 VCNJKZHXXHSVPZ-OAQYLSRUSA-N 385.895 4.425 0 40 GIAB Cc1nc(NC(=O)N[C@H](C)c2nccn2C)sc1Cc1cccc(Cl)c1 667205094 MYMBVDHESITQAO-GFCCVEGCSA-N 389.912 4.312 0 40 GIAB CN(CCC(=O)N(C)c1ccc(F)c(Cl)c1)C(=O)OCc1ccccc1 1520398600 CQEXPTSGNCJHIN-UHFFFAOYSA-N 378.831 4.101 0 40 GIAB C[C@H](NC(=O)N(C)Cc1cccc(O)n1)C(c1ccccc1)c1ccccc1 1675954192 DRJOZLZDIUEMPI-KRWDZBQOSA-N 375.472 4.149 0 40 GIAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)NC(=O)N1 862571 AFSPQWOLYNKWHH-MRXNPFEDSA-N 376.243 4.260 0 40 GIAB Brc1ccccc1Nc1ncnc2c1cnn2Cc1ccccc1 1239411 RYUQDVNFNQNAQV-UHFFFAOYSA-N 380.249 4.381 0 40 GIAB O=C1[C@H](Cc2ccccc2)C(=O)N2c3ccccc3C=C[C@H]2N1c1ccccc1 1591655 HELUUHQYJVWQKD-GMAHTHKFSA-N 380.447 4.278 0 40 GIAB CCOc1cccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 1786223 AHONYITZAWXBGZ-UHFFFAOYSA-N 391.254 4.170 0 40 GIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(cn1)[nH]c1ccccc12 2159380 QTSUSPBKPTVSOD-UHFFFAOYSA-N 384.483 4.111 0 40 GIAB biogenic CCCCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 2179456 BODAOICTDNTKTH-QFIPXVFZSA-N 382.529 4.033 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2)cc1 2723203 IXJZQRWRLYFYQF-UHFFFAOYSA-N 383.473 4.010 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)s1 3293694 ZZYJOOHJYXGHGY-JSGCOSHPSA-N 376.551 4.377 0 40 GIAB Cc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](C)C3)s2)cc1C 3321112 YCDKWSZSDLLCEA-GFCCVEGCSA-N 376.551 4.249 0 40 GIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1 3326623 MYGIQKUYMBPOTA-UHFFFAOYSA-N 397.500 4.387 0 40 GIAB CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3457140 OVEQXPPZGFXXCW-UHFFFAOYSA-N 386.908 4.206 0 40 GIAB CS(=O)(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 4137781 ONYMBNJMTPZTPC-UHFFFAOYSA-N 379.463 4.192 0 40 GIAB O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCOCC1 4150577 QHAQFOIXFHDOMH-RSVOXEIVSA-N 388.511 4.456 0 40 GIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cccnc1Cl 4870654 NVTPBONUUXDFTE-UHFFFAOYSA-N 393.270 4.382 0 40 GIAB COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C 4958784 NJGCCTKYSKXVEC-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccn(OCc2ccccc2)c1=O 5054849 IEFHOAYXBJOQMN-UHFFFAOYSA-N 389.238 4.036 0 40 GIAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(OC)cc1 5100974 ISDLNOIJFYBISX-IBVKSMDESA-N 377.421 4.172 0 40 GIAB CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21 5151593 ITLQHTRSORSTDK-UHFFFAOYSA-N 378.432 4.082 0 40 GIAB CCOc1ccc(C(=O)[C@H](C)OC(=O)c2oc3ccccc3c2COC)cc1 5203366 JIPQUPNTACZMNB-AWEZNQCLSA-N 382.412 4.406 0 40 GIAB O=C1C[C@@]2(CC(c3ccc(Cl)cc3)=NO2)C(=O)N1c1ccc2ccccc2c1 5390373 KWHCGYPQCQTJDD-QFIPXVFZSA-N 390.826 4.320 0 40 GIAB Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2 5706084 RWMJGPJDNYYWSR-UHFFFAOYSA-N 380.256 4.301 0 40 GIAB COc1cc(C=O)ccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 6128294 VLHPGYKYGOYMGZ-UHFFFAOYSA-N 388.634 4.485 0 40 GIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)OCC(=O)c1ccccc1Cl 6295964 DUDWZELWWHFIFR-UHFFFAOYSA-N 396.226 4.000 0 40 GIAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(C)cc2)c1 6386492 UBMIFQLLNJSWCJ-UHFFFAOYSA-N 399.516 4.016 0 40 GIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc2ccccc2c1 6509714 BGOUJACGWBNQQD-GGAORHGYSA-N 392.524 4.145 0 40 GIAB O=C(COc1ccccc1-n1cnnc1-c1ccco1)Nc1ccc(Cl)cc1 6678065 ZMSNKZRWWVYKSJ-UHFFFAOYSA-N 394.818 4.198 0 40 GIAB CCc1ccc(NC(=O)CSc2nccn(-c3cccc(Cl)c3)c2=O)cc1 6915340 DYLZOKCLUKXDIK-UHFFFAOYSA-N 399.903 4.179 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2ncnc3sccc23)cc1 8267538 QSZXJNIUYTYFQE-UHFFFAOYSA-N 395.513 4.225 0 40 GIAB COc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3ccccc3c2)cc1 8313324 ZQFKUTAYLNGPHY-UHFFFAOYSA-N 394.496 4.038 0 40 GIAB CCc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1 8434561 AQKBXIZYURVBCU-UHFFFAOYSA-N 388.423 4.452 0 40 GIAB CCn1/c(=N\C(=O)c2ccccc2Br)sc2cc(F)ccc21 8654200 NONJIBQPADULOX-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(C(F)(F)F)cc1 8721213 OPQXOOFAXSXQRW-LBPRGKRZSA-N 380.366 4.306 0 40 GIAB CCc1cccc2c(C(=O)[C@@H](Sc3nnnn3CC)c3ccccc3)c[nH]c12 9871078 FKMLSNBHEVHVJM-FQEVSTJZSA-N 391.500 4.453 0 40 GIAB CCOc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cccc(O)c3)C[C@H]21 10216069 JLRWIODOBNRSRI-OFNKIYASSA-N 387.439 4.428 0 40 GIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Nc1ccc(NC(=O)C2CC2)cc1 10769322 XGCHYQUGBNCPGC-GFCCVEGCSA-N 387.867 4.136 0 40 GIAB COc1cc(Cl)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)cc1OC 11060263 QIPHRMJXWCWEPB-UHFFFAOYSA-N 387.766 4.220 0 40 GIAB CCCn1c(CN2CCC[C@@H](n3c(=O)oc4ccccc43)C2)nc2ccccc21 12087603 YHMVDWKNXPPZHS-QGZVFWFLSA-N 390.487 4.191 0 40 GIAB C[C@@H](OC(=O)c1occc1COc1ccccc1)C(=O)Nc1ccccc1F 12189491 JWEAQDSDSXWKFY-CQSZACIVSA-N 383.375 4.182 0 40 GIAB CCOc1ccccc1Oc1coc2c3c(ccc2c1=O)OCN(C1CC1)C3 12442485 VIEZQDGCXBFJGS-UHFFFAOYSA-N 379.412 4.298 0 40 GIAB biogenic CSc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 12544747 BRGXJEDVRMAXTA-UHFFFAOYSA-N 394.262 4.250 0 40 GIAB Cc1nc(NC(=O)c2ccc(F)cc2F)sc1Cc1ccc2c(c1)OCO2 12766374 OGJIPLHQLPAULZ-UHFFFAOYSA-N 388.395 4.302 0 40 GIAB O=C(NCc1ccccc1)C1CCN(c2ccnc3cc(Cl)ccc23)CC1 12805310 AKVQKBILSCWCKZ-UHFFFAOYSA-N 379.891 4.421 0 40 GIAB CCN(CC)[C@@H](CNC(=O)CCc1cnn(-c2ccccc2)c1)c1ccccc1 12807518 QGEPJNIMAUQMES-QHCPKHFHSA-N 390.531 4.004 0 40 GIAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 13007969 CJFGBWDFFSDROT-OAQYLSRUSA-N 387.501 4.204 0 40 GIAB CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)N1CCCCCC1 13550801 KIMAKNHQJOXHEF-UZYVYHOESA-N 392.499 4.259 0 40 GIAB COC(=O)[C@H](Cc1ccccc1Cl)c1cc(=O)oc2c(C)c(OC)ccc12 13691373 CSRWZQQTNWBUCN-MRXNPFEDSA-N 386.831 4.263 0 40 GIAB CCC(C)(C)C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13944384 GZMIRCMULSSQIN-AWEZNQCLSA-N 386.521 4.050 0 40 GIAB O=C(COc1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 14183398 UJHVULFMEKCYOP-UHFFFAOYSA-N 381.453 4.132 0 40 GIAB O=C1c2ccccc2N[C@@H](c2c(F)c(F)c(F)c(F)c2F)N1C[C@H]1CCCO1 15503062 KHRSYKYHGFKZLM-DYBLOJMWSA-N 398.331 4.128 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)c1ccc(F)c(F)c1 16207987 HGGQUYNWEQMESY-VIFPVBQESA-N 381.400 4.030 0 40 GIAB C[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 17986659 KXUAFUGBPADKAL-IAOVAPTHSA-N 397.858 4.485 0 40 GIAB CCN(Cc1ccccc1)[C@H](c1ccccn1)c1nnnn1C1CCCCC1 19526642 GTVQYKPXRIFCLS-OAQYLSRUSA-N 376.508 4.185 0 40 GIAB CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccccc2-c2cccs2)C1=O 19527724 CTZXVCGLUYVOQF-LJQANCHMSA-N 396.556 4.065 0 40 GIAB C[C@@H]1CN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H](C)O1 20365362 LQMSRCXMPDAAPQ-HUUCEWRRSA-N 380.315 4.339 0 40 GIAB CCc1nnc2sc(-c3cccc(NC(=O)CSc4ccccc4)c3)nn12 20609606 XHXJMBMOVSTSJT-UHFFFAOYSA-N 395.513 4.146 0 40 GIAB C[C@H](NC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 22540778 XUBNQMCALNJUFY-INIZCTEOSA-N 392.430 4.221 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 23623344 PPIRNTDTKRNLLU-UHFFFAOYSA-N 380.469 4.302 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2coc(-c3ccc(F)cc3)n2)c(OC)c1 24376344 OGOZULXKDXUAQZ-ONNFQVAWSA-N 383.375 4.255 0 40 GIAB CCn1ncc2c(C(=O)N[C@@H](C)c3ccccn3)cc(-c3cccs3)nc21 25405889 ZBBRBHGYFNPDJM-ZDUSSCGKSA-N 377.473 4.066 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)Cn2cnc3ccsc3c2=O)c2ccccc21 26018263 GNEGQJIOIUWFDE-UHFFFAOYSA-N 399.475 4.500 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(C(F)(F)F)nc2)c1 26263342 ZAJDZOXWRIOFOH-OAHLLOKOSA-N 380.366 4.095 0 40 GIAB COC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 29295540 ATMGGRLFODDOLA-UXBLZVDNSA-N 377.234 4.223 0 40 GIAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 30289541 KMNDSCCAVTXOLQ-UHFFFAOYSA-N 387.888 4.417 0 40 GIAB Cc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c2cccnc12 31095347 XRJMRJHCAQISFH-ZRDIBKRKSA-N 399.494 4.434 0 40 GIAB COc1ccc(CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 32610575 AOUYZXNYBHCZRB-UHFFFAOYSA-N 390.270 4.428 0 40 GIAB O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccc(F)c1 32794594 JVWVDXBYRLDCNO-FQEVSTJZSA-N 394.471 4.417 0 40 GIAB CSc1ccc(Cl)c(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 32838895 UPTCBNBTZUGWGZ-GFCCVEGCSA-N 375.877 4.197 0 40 GIAB COc1ccc(C)c(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)c1 44837333 FKUFQDWMGNHYCE-UHFFFAOYSA-N 386.249 4.409 0 40 GIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)CC1 45585057 QQKNZHJFJUYYAO-LJQANCHMSA-N 396.531 4.243 0 40 GIAB CN(C)c1ncccc1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 47976337 JCOXXDAMQQGUHO-UHFFFAOYSA-N 380.062 4.409 0 40 GIAB O=C(Nc1ccc(N2CCCCC2)nc1)N[C@H](c1ccccc1)c1ccccn1 48275801 ZMXNGMZYKWENCI-JOCHJYFZSA-N 387.487 4.378 0 40 GIAB Cc1ccccc1C(=O)N[C@@H](C(=O)N1CC(C)(C)[C@H]1c1ccccc1)C(C)C 48374652 UIRJXLLHWJHECO-NHCUHLMSSA-N 378.516 4.359 0 40 GIAB Cc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)cc(-c2ccncc2)n1 49007187 RACHLAHUKWJBMG-UHFFFAOYSA-N 388.855 4.370 0 40 GIAB CCc1noc(-c2cnc3nc(C)ccc3c2Nc2ccc3c(c2)OCCO3)n1 49420751 HKJOCHFLAYOCRK-UHFFFAOYSA-N 389.415 4.065 0 40 GIAB O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1c[nH]c(=S)n1-c1ccccc1 54033765 IZOHMNAETDBMRI-GOSISDBHSA-N 395.484 4.345 0 40 GIAB CCOC(=O)C1CCN([C@H](c2cccnc2)c2c(C)[nH]c3ccccc23)CC1 54260521 YAFFHMFPCAPMJM-JOCHJYFZSA-N 377.488 4.236 0 40 GIAB CC(C)CCO[C@H](C)C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1 57994340 QGJRJYOAIZIGPC-LJQANCHMSA-N 382.548 4.483 0 40 GIAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1ccc(OCC2CC2)nc1 66360906 HSLFGJNFGGLCHT-UHFFFAOYSA-N 391.471 4.230 0 40 GIAB CC(=O)NCc1cnc([C@H]2CCCN2Cc2ccccc2)cc1C(F)(F)F 72355976 GWYNSNJTGRNUNA-LJQANCHMSA-N 377.410 4.074 0 40 GIAB COCCCOc1cccc(NC(=O)CCSc2ccc(OC)cc2)c1 83902632 RADJULSTJYJLKI-UHFFFAOYSA-N 375.490 4.231 0 40 GIAB COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C)c2)c1 89677907 SQTNCYHJQQQPDE-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB Cn1ccnc1C[C@@H]1CCCN(Cc2cc(Br)ccc2Cl)C1 95445089 HWNAMEKSLUCXAG-ZDUSSCGKSA-N 382.733 4.291 0 40 GIAB CC(C)Sc1ccc(CC(=O)N2CC[C@@]3(CC(=O)c4ccccc4O3)C2)cc1 96367417 ODBGDEQFZYNLTI-HSZRJFAPSA-N 395.524 4.366 0 40 GIAB O=C(NCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2 102196788 BTUCOQAOMFLIKK-JOLMYRCBSA-N 388.596 4.432 0 40 GIAB COc1cc(C(=O)Nc2ccc(CCO)cc2)ccc1OCc1ccccc1 102501319 AFNHUICAJCZEHM-UHFFFAOYSA-N 377.440 4.061 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1C 102592392 ZQFBKYWDSCROIE-USNOLKROSA-N 388.467 4.091 0 40 GIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@@H]1C)C(=O)NC1CC1 103446225 DSTSLVKBCKPBAU-XMDUPGNXSA-N 399.560 4.153 0 40 GIAB O=C(c1ccccc1Cl)N1CCS[C@@H](c2ccc3c(c2)OCO3)CC1 219187549 FBPDTJWONSCTGJ-GOSISDBHSA-N 375.877 4.389 0 40 GIAB COC(=O)c1ccc(C(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)cc1 219310654 RXTGNDJDXOPBQH-SFHVURJKSA-N 391.439 4.072 0 40 GIAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222735327 NOVIIGGABVTYER-HXUWFJFHSA-N 394.559 4.486 0 40 GIAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 222974413 DAQDIJRFGIBBIX-LJQANCHMSA-N 393.487 4.478 0 40 GIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223268232 RHOKCOZLWCRHPW-NRFANRHFSA-N 398.522 4.399 0 40 GIAB COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1ccc2ccccc2c1 223652530 GOCUNRNBNGARCE-UHFFFAOYSA-N 399.468 4.214 0 40 GIAB COc1ccc(S(=O)(=O)NCCCc2cccc3ccccc23)c(C)c1C 223901760 FNVMZHVKZCRIDM-UHFFFAOYSA-N 383.513 4.376 0 40 GIAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCCCC3)cc2)cc1Cl 224147578 IVRLFJPYSAMIHA-UHFFFAOYSA-N 386.923 4.443 0 40 GIAB COc1cccc(-c2cnc3n2C[C@]2(CCN(Cc4cccc(C)c4)C2)OC3)c1 306139236 SSYCWDZQKAAGNQ-XMMPIXPASA-N 389.499 4.042 0 40 GIAB Cc1ccc(NC(=O)Cn2nc(COc3ccccc3)oc2=S)cc1Cl 409158759 YVWOMFIFUWKXMF-UHFFFAOYSA-N 389.864 4.385 0 40 GIAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 562971566 IVKYAIONZKPNNA-BMGDILEWSA-N 377.444 4.193 0 40 GIAB CC(=O)N1CCCC[C@H]1[C@H]1CCCN(C(=S)Nc2ccc(Cl)cc2)C1 575442846 GEMPQUZQTAHVDX-YJBOKZPZSA-N 379.957 4.150 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC[C@H](Oc2ccncc2Cl)C1 575604964 DMYLQMNHJFIGKH-NSHDSACASA-N 385.773 4.439 0 40 GIAB Cc1cc(C2(NC(=O)Nc3ccc(-c4ccccc4)c(C)n3)CCOCC2)on1 626569148 QLCPBJVTMNRWDO-UHFFFAOYSA-N 392.459 4.181 0 40 GIAB Cn1cc(CNc2cc3c(cc2F)NC(=O)CC3)c(-c2cc(F)ccc2F)n1 1202102249 OHELESRCGVDDCR-UHFFFAOYSA-N 386.377 4.001 0 40 GIAB O=S(=O)(Nc1cccc(CN2CCCC2)c1)c1ccc(C(F)(F)F)cc1 1255921257 PZLLYPOJDLPJHX-UHFFFAOYSA-N 384.423 4.102 0 40 GIAB COc1ccccc1CC(=O)N1CCC[C@@]12CN(c1cccc(F)c1)C(C)(C)C2 1615155238 INKGYOJTPHMKBB-XMMPIXPASA-N 396.506 4.427 0 40 GIAB CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 2233217 URGDMIFJKCBJNY-UHFFFAOYSA-N 393.516 4.348 0 40 GIAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(N)=O)cc1 2313568 FPXCQPIAQFICPC-UHFFFAOYSA-N 390.226 4.308 0 40 GIAB CCCCNC(=O)CSc1nc(NCCc2ccccc2)c2ccccc2n1 2941491 BYVAMTMKUFPIDN-UHFFFAOYSA-N 394.544 4.293 0 40 GIAB O=C(CSc1ncnc2ccccc12)N1CCC(Cc2ccccc2)CC1 3253496 OQHWIXSBGYZPBM-UHFFFAOYSA-N 377.513 4.203 0 40 GIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 4517757 QQDUNWUZNUNIOY-UHFFFAOYSA-N 392.436 4.151 0 40 GIAB Cn1c(-c2ccc3c(c2)OCO3)cn2cc(-c3cccc(Br)c3)nc12 4678574 WLCUGMHRYVDYPH-UHFFFAOYSA-N 396.244 4.498 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3ccccc3Cl)c(=O)oc2c1C 4743512 YICYTHIONGXPOX-UHFFFAOYSA-N 399.874 4.321 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=S)Nc1ccc(F)cc1 4888352 HEYGGEODYJRMIB-ALOPSCKCSA-N 377.529 4.070 0 40 GIAB CC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)C(C)(C)O2 4965744 ZZRPYAIUWVUMEQ-UHFFFAOYSA-N 384.451 4.058 0 40 GIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(F)cc2)c1 5256323 NTBAOEWRNUCMPC-OAQYLSRUSA-N 395.434 4.282 0 40 GIAB O=C([C@H](Sc1nncn1-c1ccccc1)c1ccccc1)N1CCCCC1 5277843 CSNSTLPMTQVVAI-LJQANCHMSA-N 378.501 4.113 0 40 GIAB CC[C@@H](Sc1nnc(NC(C)=O)s1)C(=O)Nc1cccc2ccccc12 6168388 SVQUXXPIXWAUQP-OAHLLOKOSA-N 386.502 4.159 0 40 GIAB COc1ccccc1CNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C 6760288 NJJLDGQJLYJTMZ-UHFFFAOYSA-N 398.484 4.074 0 40 GIAB CCOc1ccccc1NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 6785442 YGMRMVIXXRZLJV-UHFFFAOYSA-N 380.444 4.450 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 6787590 CFHRZXSRQNHBTP-UHFFFAOYSA-N 381.259 4.151 0 40 GIAB Cc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccccc1F 6880068 IXFOKDOEORAHKV-UHFFFAOYSA-N 385.464 4.390 0 40 GIAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1ccc(Cl)cn1 6887089 BXBFVLOTZDYMNX-UHFFFAOYSA-N 382.803 4.323 0 40 GIAB CC(C)(C)c1cc(NC(=O)COC(=O)c2cccc(F)c2)n(-c2ccccc2)n1 6906315 VCBRSWDTALTWDF-UHFFFAOYSA-N 395.434 4.104 0 40 GIAB C#CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 6960523 FRYYFKORKCIUKI-NFYBBCHUSA-N 386.517 4.186 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 7723904 DARNDWLLOZNDAG-UHFFFAOYSA-N 376.384 4.358 0 40 GIAB O=C(CSc1nnc(Nc2ccccc2)s1)c1ccc2c(c1)OCCCO2 7733677 HKGCJLFDAOLTJB-UHFFFAOYSA-N 399.497 4.418 0 40 GIAB COc1ccc([C@H]2CCCN2Cc2cc(=O)oc3cc(OC)ccc23)c(OC)c1 7740022 UZQJEWVRCUNUGM-HXUWFJFHSA-N 395.455 4.156 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 8266029 QTIXTAHLPPYWJU-UHFFFAOYSA-N 399.903 4.349 0 40 GIAB C[C@@H](OC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 8937120 JVQFWOAHRLVDDN-HZPDHXFCSA-N 395.430 4.167 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 10433840 XYVBEAWQHTVSNM-UHFFFAOYSA-N 388.533 4.105 0 40 GIAB COc1ccccc1-n1c(-c2ccccc2)cnc1S[C@H]1CCCCNC1=O 10989642 ZVNCCYKZNXNNQF-FQEVSTJZSA-N 393.512 4.309 0 40 GIAB CCn1/c(=N\C(=O)c2nc3ccccc3s2)sc2cc(F)cc(F)c21 11726439 YHNUSZCVLDDVGT-HEHNFIMWSA-N 375.425 4.352 0 40 GIAB CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C)c(Cl)c3)ccc21 12180392 HDXSVZLYACMIKD-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB CCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccc(C(F)(F)F)cc21 12553208 JBMVDDDWYPVNNL-UHFFFAOYSA-N 398.410 4.492 0 40 GIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(Cc2ccccc2)CC1 12855560 NSOZQVFBUXZOEG-UHFFFAOYSA-N 377.513 4.077 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)c3ccc(=O)n(CCC)n3)sc2C)cc1 12894641 CQPOPQFBTZPLPK-UHFFFAOYSA-N 396.516 4.290 0 40 GIAB O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 12972017 PQVIMKBPIQNZBP-LBPRGKRZSA-N 398.406 4.138 0 40 GIAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C 12992604 TZFXUFCVOYUZAB-HXUWFJFHSA-N 380.488 4.240 0 40 GIAB CS(=O)(=O)c1ccc(F)c(NC(=O)CSc2ccc3ccccc3c2)c1 12999886 ACXCLTQRFJGVMM-UHFFFAOYSA-N 389.473 4.113 0 40 GIAB C[C@@H](c1ccccc1)N(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13011557 PEXQYRFPHZJNMG-AWEZNQCLSA-N 395.528 4.016 0 40 GIAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716095 ACZKHGGQPMOFHP-HXUWFJFHSA-N 388.533 4.104 0 40 GIAB COc1ccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)cc1OC 16850188 KGGUTQUJBCAJNK-UHFFFAOYSA-N 387.436 4.224 0 40 GIAB O=C(/C=C/c1cccs1)N[C@H]1CCCC[C@H]1NC(=O)/C=C/c1cccs1 18063039 LZSPGJXKYSSDEQ-DOKAVIGKSA-N 386.542 4.080 0 40 GIAB Cc1cc(-c2cnc(C)nc2-c2ccc(CNC(=O)[C@H]3CC=CCC3)cc2)on1 19123787 SEMJAUBFQZUPFU-IBGZPJMESA-N 388.471 4.388 0 40 GIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCc2ccccc2C1 19499682 NTHLCYMDSUUVHZ-FQEVSTJZSA-N 379.483 4.105 0 40 GIAB Cc1cccc2c(C(=O)N[C@@H](C)c3cnn(C)c3C)cc(-c3ccccn3)nc12 19716682 FQDCYELOJRILCK-HNNXBMFYSA-N 385.471 4.138 0 40 GIAB Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc2c(c1)OCO2)CO3 20395348 XCTBICTVGGGCOV-UHFFFAOYSA-N 399.830 4.144 0 40 GIAB O=S(=O)(Oc1cccc(Br)c1)c1cccc(C(F)(F)F)c1 21820252 PQWMIAJZYKAZSZ-UHFFFAOYSA-N 381.169 4.236 0 40 GIAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC(C)CC3)c(O)n2n1 23157708 AWOPOZLQKSCIPC-OAHLLOKOSA-N 376.913 4.280 0 40 GIAB COc1ccc2cc(CNC(=O)NC[C@H](c3ccsc3)N(C)C)ccc2c1 26392289 ZYBSKZVUEQDNMD-HXUWFJFHSA-N 383.517 4.012 0 40 GIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1N1CCCC1=O 27765429 WTJLDOKQFGNDIB-UHFFFAOYSA-N 396.796 4.416 0 40 GIAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 30946084 KAXNRLLZJFCTHS-LJQANCHMSA-N 386.923 4.219 0 40 GIAB Cc1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1 32945364 UULFGUNUJKBFQO-OAHLLOKOSA-N 376.456 4.397 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccc(-c2ccccc2)cc1 32978384 WYZWKBDHPYMPGM-QGZVFWFLSA-N 376.500 4.179 0 40 GIAB CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1 35310831 WQCSLBIBVSQESJ-UHFFFAOYSA-N 398.513 4.284 0 40 GIAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2ccccc2)CC1 36171651 UDBCVCKYYYKJGJ-UHFFFAOYSA-N 376.378 4.196 0 40 GIAB CC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ncnn12)c1ccc(C)cc1 36619394 ACTYWUSMGAOFCO-SFHVURJKSA-N 389.434 4.120 0 40 GIAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 39984817 AZSIFMYPWHRLOY-UHFFFAOYSA-N 386.536 4.115 0 40 GIAB Cc1c([C@@H](C)NC(=O)c2cc(-c3ccco3)on2)cnn1-c1ccc(F)cc1 40080600 QHKIOSANJZRILP-GFCCVEGCSA-N 380.379 4.059 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)c(OC)c1OC 40266667 RXHLWRVTTHUZTC-OAHLLOKOSA-N 397.406 4.161 0 40 GIAB Fc1ccccc1CN(CCCn1ccnc1)Cc1ccnn1[C@H]1CCCCO1 43277858 DFLIPMUAYAIEJH-JOCHJYFZSA-N 397.498 4.010 0 40 GIAB COc1ccccc1CN(C)C(=O)Nc1c2c(nn1-c1ccccc1)CCC2 43853690 YUGOIAQWDRFHSX-UHFFFAOYSA-N 376.460 4.034 0 40 GIAB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)NC2=O)cc1Cl 44807997 RKUGUKPDMOIWCA-MRXNPFEDSA-N 387.892 4.205 0 40 GIAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(Cn2ccnc2)cc1 44915936 QRERSXSIUYYIPR-UHFFFAOYSA-N 381.435 4.415 0 40 GIAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 46017557 FKKCTXSMSDOIKC-UHFFFAOYSA-N 382.894 4.098 0 40 GIAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2ccc(F)cc2Cl)C[C@H](C)O1 48358452 RAIPOBNRNINIJE-GJZGRUSLSA-N 390.886 4.018 0 40 GIAB Cc1c(NCCOc2ccc(Cl)cc2Br)cccc1C(N)=O 55839442 HWQYYWDFMUIEGW-UHFFFAOYSA-N 383.673 4.001 0 40 GIAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57426039 PJFQPIXXJSCBHA-NFBKMPQASA-N 392.499 4.005 0 40 GIAB O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 58378098 SMDLCPUAVIAOHU-MRXNPFEDSA-N 389.421 4.444 0 40 GIAB CCOc1ccc(NC(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1 70637129 RRMZUSHXNRKZJL-UHFFFAOYSA-N 398.850 4.420 0 40 GIAB CC(C)NC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccco2)C12CCCCC2 71286523 YRYVVTFIWHJABA-HXUWFJFHSA-N 380.488 4.247 0 40 GIAB Cc1cccc(C[C@@H](CC(=O)Nc2ccc(C)c(Br)c2)C(=O)O)c1 71405913 OBQXSXDMOHARJX-HNNXBMFYSA-N 390.277 4.338 0 40 GIAB CCN(CC)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72212935 PTWCOXIZRVEFJG-HXUWFJFHSA-N 387.549 4.152 0 40 GIAB Cc1noc(C(F)(F)F)c1C(=O)Nc1ccc(CN2CCC[C@H](C)C2)cc1 72307023 COASFCGNTUPJEE-LBPRGKRZSA-N 381.398 4.486 0 40 GIAB CCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(C)=O)CC1 72345088 KVNOWQWWNMTLGD-UHFFFAOYSA-N 384.545 4.113 0 40 GIAB Nc1ncc(-c2ccccc2)c([C@@H]2CCCCN2C(=O)c2ccc(F)cc2)n1 72376805 WQXKMLWWRXBFQP-IBGZPJMESA-N 376.435 4.232 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1C 72414337 RGJLZSXGKJDXRW-UHFFFAOYSA-N 378.497 4.102 0 40 GIAB Cc1ccccc1NC(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2 77101238 DTJGXRMTWLDNQS-UHFFFAOYSA-N 378.398 4.047 0 40 GIAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3cc(C4CC4)on3)ccc1O2 77200728 UIBQWEFPTMVTFO-UHFFFAOYSA-N 389.411 4.495 0 40 GIAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO[C@H]2CCC[C@H](C)C2)c1 84026675 UUKNBUJAFKUQJD-UGSOOPFHSA-N 378.494 4.188 0 40 GIAB COCCn1ccc2cc(C(=O)Nc3cccc4c3ccn4CCOC)ccc21 85876193 SMRIWHBXYARTBJ-UHFFFAOYSA-N 391.471 4.141 0 40 GIAB biogenic CC(=O)c1cc2c(cc1NC(=O)c1sc3nc(C)cc(C)c3c1C)OCO2 89600744 QSVYUPBAVRJJDT-UHFFFAOYSA-N 382.441 4.405 0 40 GIAB O=C(NCc1ccc([C@@H](O)c2cccs2)s1)c1nc2ccccc2s1 90613574 SYTHNRYELTWNRD-INIZCTEOSA-N 386.523 4.431 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)c(F)c1 95067960 DGRKQZWBAUITFC-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB C[C@H]1CN(c2ccc(C(=O)N[C@@H](c3cccs3)C3CCCC3)cn2)C[C@@H](C)O1 95949283 XCVNQERCENQSOQ-VWKPWSFCSA-N 399.560 4.418 0 40 GIAB COC1CCN(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)cc2)CC1 96104506 AYBBBXOQZBEQLH-UHFFFAOYSA-N 394.450 4.083 0 40 GIAB C[C@H](NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12)[C@H]1C[C@@H]2CC[C@@H]1C2 101911927 GRWVUSUUZHVVQP-FMCLSXCISA-N 394.302 4.256 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)c2ccccc2)c(C(=O)O)c1 217658634 OPEHUGYVSFJQGI-CABCVRRESA-N 390.505 4.025 0 40 GIAB O=C(NCCSCc1ccccc1Cl)c1ccc(N2CCCC2=O)cc1 219197861 OLXFOHHVYAVNCX-UHFFFAOYSA-N 388.920 4.130 0 40 GIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 222886160 REYTXUKZKUSYPZ-UXHICEINSA-N 380.492 4.394 0 40 GIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 222983185 NFBHHTGXPZYHMN-HXUWFJFHSA-N 396.531 4.016 0 40 GIAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223455844 BSQHOSNKHBMXKZ-UXHICEINSA-N 391.544 4.206 0 40 GIAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc2cc(OC)ccc2c1 224320832 HMQCKCCERANRGW-UHFFFAOYSA-N 399.512 4.158 0 40 GIAB COc1ccc2cc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)ccc2c1 224499213 DRYXNASEPYUXJO-UHFFFAOYSA-N 377.849 4.311 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224727538 JUQRVFBNASNMNP-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 225556812 OKQORIYTASJWBG-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB CCCO[C@@](C)(C(=O)Nc1ccc(OCCN2CCC(C)CC2)cc1)C1CC1 225671999 SATCEJMGZDBSMG-HSZRJFAPSA-N 388.552 4.331 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NC2(c3cccnc3)CCCC2)c(C)c1 225864812 LJIBPWURJKEVCU-UHFFFAOYSA-N 383.517 4.323 0 40 GIAB O=C1CCCC[C@]2(CN(Cc3ccc4[nH]ccc4c3)C[C@H]2c2cccc(F)c2)N1 257277800 NZKYMFWVYIVQBW-XUZZJYLKSA-N 391.490 4.335 0 40 GIAB CN1CCN(C(=S)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)CC1 408577313 SJTHFOMRWNIQIV-UHFFFAOYSA-N 395.355 4.495 0 40 GIAB COc1c(F)c(F)c(C(=O)Nc2ccc(Br)cc2)c(F)c1F 408624599 YDMBQIWQYWSDLL-UHFFFAOYSA-N 378.119 4.266 0 40 GIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 409153748 DZRJQRUSLHCZMV-MHWRWJLKSA-N 384.432 4.118 0 40 GIAB Cc1ccc(CN2CCC3(CC2)OCC[C@H]3CCOCc2cccnc2)s1 585104349 HPCMLYWTKXZLSF-HXUWFJFHSA-N 386.561 4.430 0 40 GIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2C(=O)c2ccccc2)c1 585261353 IJNCAGUBPCIGRW-HFMPRLQTSA-N 392.499 4.100 0 40 GIAB O=C(C[C@@H](n1cccn1)C(F)(F)F)N[C@@H]1CCCOc2c(Cl)cccc21 613270730 CWTAPJRFBHGKHN-ZIAGYGMSSA-N 387.789 4.060 0 40 GIAB Cc1nc(-c2ccc(S(=O)(=O)N3CCc4sc(Cl)cc4C3)cc2)co1 618255976 LTFYWNOSJIRPDI-UHFFFAOYSA-N 394.905 4.112 0 40 GIAB Cc1nc(CN2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)co1 643563310 OHFRYGBYTCARSQ-UHFFFAOYSA-N 396.462 4.124 0 40 GIAB O=C(O)c1oc2ccc(Br)cc2c1CN1CCO[C@@H]2CCCC[C@H]21 652397018 LRGRPCQOJHPUEJ-GDBMZVCRSA-N 394.265 4.037 0 40 GIAB CC(C)(C)OC(=O)NC1CCC([C@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1 888107044 QZZJLQDCZNSLHL-MSPDOKBZSA-N 397.519 4.287 0 40 GIAB O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NCc1ccccc1 1565524252 CJNYLHNEDAFXCZ-UHFFFAOYSA-N 376.500 4.299 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)c2ccnn2C(F)F)CN1c1cccc(F)c1 1615159459 UXKLZZPHCSQGSI-HXUWFJFHSA-N 392.425 4.081 0 40 GIAB COc1ccccc1C(=O)Oc1ccccc1OC(=O)c1ccccc1OC 682322 DJRBMOVUOGAVDK-UHFFFAOYSA-N 378.380 4.142 0 40 GIAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 703894 SWUGQCYVEFAPQT-NRFANRHFSA-N 398.418 4.337 0 40 GIAB O=C1Nc2c(ccc(Cl)c2Cl)C(=O)[C@]1(Br)c1ccccc1 707786 NDULFUASIPNPKC-OAHLLOKOSA-N 385.044 4.419 0 40 GIAB COc1ccc(OCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1 848375 XIFFFKBEOQDUDQ-UHFFFAOYSA-N 388.876 4.413 0 40 GIAB COC(=O)COc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 950694 FCCNZWDLKDJBKQ-UHFFFAOYSA-N 388.803 4.407 0 40 GIAB COc1ccc(C(=O)N(CCN2CCCCC2)c2nc3ccccc3s2)cc1 1338338 APHUWGHKNZNNSW-UHFFFAOYSA-N 395.528 4.438 0 40 GIAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC[C@@H]1CCCO1 1567932 KZGXFCQLGDUHPD-YFKPBYRVSA-N 388.030 4.334 0 40 GIAB Cc1ccc(C(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 2219217 AJZPZAJHCKKQGR-UHFFFAOYSA-N 387.468 4.008 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1CC 2343141 YUWMPJCMVQDYLE-UHFFFAOYSA-N 386.546 4.244 0 40 GIAB COC[C@H](C)n1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O 2624571 WHMNRUJYAQTLJZ-ZDUSSCGKSA-N 388.464 4.044 0 40 GIAB CCO[P@@](=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NC 3200410 DUVNWVHMNUIDFO-VWLOTQADSA-N 376.780 4.302 0 40 GIAB CCN(C(=O)COC(=O)c1c(OC)cccc1OC)c1cccc2ccccc12 3219303 HCADEOJKZAELPF-UHFFFAOYSA-N 393.439 4.067 0 40 GIAB COc1cc(CC(=O)Nc2ccccc2Cc2ccccc2)cc(OC)c1OC 3284591 CGNNCEIIIFCBDL-UHFFFAOYSA-N 391.467 4.484 0 40 GIAB C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2 3501097 KMENSFJKMNDQEI-JTQLQIEISA-N 389.864 4.107 0 40 GIAB Cc1cc(C)cc(OCC(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)c1 4163610 LDPDHEUGEWTNPB-IBGZPJMESA-N 398.425 4.102 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3coc4ccccc4c3=O)sc2C)cc1 4279326 JFOHHWOSJHXUEK-UHFFFAOYSA-N 392.436 4.486 0 40 GIAB COc1ccccc1/C=C/c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1 4511728 GWZZPVXMBZUOKT-PKNBQFBNSA-N 394.456 4.049 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)o1 4545120 CCWDRSPFMJMWLV-XMMPIXPASA-N 389.451 4.028 0 40 GIAB Cc1cc(C)cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 5184654 RMOWCEPDEQMSNI-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB OCCSc1nc(-c2ccc(Br)cc2)cn1-c1ccccc1 5313501 GKWGLHIPYPIEQM-UHFFFAOYSA-N 375.291 4.386 0 40 GIAB CCOC(=O)c1c(COc2ccc(-c3nnco3)cc2)nc2ccccc2c1C 5460343 SKLUZKFWLBFNSG-UHFFFAOYSA-N 389.411 4.349 0 40 GIAB CCCCNC(=O)/C(=C/c1cccc(N(CC)CC)c1)NC(=O)c1ccccc1 5499216 QWJZJGRCSQLBBJ-PYCFMQQDSA-N 393.531 4.220 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(F)cc2)c1 6263886 VSHIINJNXRILBZ-UHFFFAOYSA-N 393.871 4.345 0 40 GIAB CCN(CC)CCC[C@H](C)NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 6509036 YVPBQAZGRHXJOJ-ZDUSSCGKSA-N 395.396 4.399 0 40 GIAB CC[C@@H](Sc1ccccc1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 6809488 JBEIRJXWIUHHHT-GOSISDBHSA-N 383.542 4.489 0 40 GIAB COc1ccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1OC 7056307 LQOBUWBROJRPOI-UHFFFAOYSA-N 390.288 4.428 0 40 GIAB CSc1nn(-c2ccc(C(=O)OCc3c(C)noc3C)cc2)c(=S)s1 7652609 MHNMRDOFFTUOPF-UHFFFAOYSA-N 393.515 4.347 0 40 GIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccccc2N2CCCC2=O)c(C)c1C 7726685 SPOAQAOEFBFBMD-UHFFFAOYSA-N 386.517 4.156 0 40 GIAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccc4ccccc4c3)n2)cc1 7759264 SQDUKACKHCXXOR-UHFFFAOYSA-N 387.439 4.236 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)cc(Cl)c1OC 7779880 HFJLBBINTZUTDN-FPYGCLRLSA-N 386.791 4.026 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 7882243 FYILYQUIGFJKKS-LLVKDONJSA-N 382.769 4.350 0 40 GIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)NCc1cccc(Cl)c1 7910267 FOWNVCYYABTHPV-QGZVFWFLSA-N 385.920 4.403 0 40 GIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(C2CC2)nc2ccccc12 8249699 KPIMBUKMXDIXRX-UHFFFAOYSA-N 387.483 4.385 0 40 GIAB C[C@@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1 8271128 QBQXTOWSYHLWGX-DYVFJYSZSA-N 399.903 4.443 0 40 GIAB COC(=O)c1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1 8393631 NTXMCCUZLQXOFX-UHFFFAOYSA-N 379.437 4.024 0 40 GIAB COc1ccc(-c2nc(C(=O)OCc3cccc(F)c3F)cs2)cc1OC 8548046 PKNYZAJWMGXRHL-UHFFFAOYSA-N 391.395 4.463 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)c4nc5ccccc5s4)o3)oc12 9166830 GWGGMQFUHFSZDK-UHFFFAOYSA-N 392.396 4.353 0 40 GIAB CCCc1c(C(=O)OCC)cnc2nc(SCc3cccc(Cl)c3)nn12 9184579 UVXPABCIFZPPBP-UHFFFAOYSA-N 390.896 4.199 0 40 GIAB COC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1 10295466 VWUSVMKFTLJEFG-UHFFFAOYSA-N 394.290 4.108 0 40 GIAB COc1ccc(CNC(=O)c2ccccc2OCc2ccc(Cl)cc2)cn1 11005463 CELJSJATYGPJCZ-UHFFFAOYSA-N 382.847 4.253 0 40 GIAB O=C(OCc1cc(=O)oc2cc(Br)ccc12)c1cc2ccccc2[nH]1 11228172 ZTUQLCVUJRNPJX-UHFFFAOYSA-N 398.212 4.394 0 40 GIAB O=C(O)c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)c1 11565765 LIAQZEJOTULZLL-UHFFFAOYSA-N 377.352 4.128 0 40 GIAB CCOc1ccc(-n2ccnc(SCC(=O)c3ccc(C)cc3C)c2=O)cc1 11666715 DZSUYUJWGZYOIP-UHFFFAOYSA-N 394.496 4.223 0 40 GIAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12697955 IGNNDXVFSRUCQJ-LSDHHAIUSA-N 390.512 4.473 0 40 GIAB CCN(C(=O)CN1CC=C(c2ccccc2)CC1)c1nc2ccccc2s1 12901730 BORINEOUTRRENA-UHFFFAOYSA-N 377.513 4.439 0 40 GIAB CC(C)[C@H](NC(=O)c1ccc(Br)s1)c1ccc2c(c1)OCCO2 12987886 CSCTWWZRSLUCJC-INIZCTEOSA-N 396.306 4.409 0 40 GIAB CN(CN1C(=O)N[C@](C)(c2ccccc2)C1=O)C(c1ccccc1)c1ccccc1 13008206 CGKOTLDFWZGEAJ-RUZDIDTESA-N 399.494 4.133 0 40 GIAB CCN1C(=O)[C@]2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21 13127210 KFGBUBWZEZNQET-DEOSSOPVSA-N 396.450 4.205 0 40 GIAB C[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccc(Oc2ccccc2)cc1 13552599 KOUUTODCYWCAPY-ZDUSSCGKSA-N 391.456 4.265 0 40 GIAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc2ccccc12 13685478 IQFNVAVRVOZJCI-INIZCTEOSA-N 376.456 4.386 0 40 GIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1Cl 14068155 BYMILAPEUNJJKH-UHFFFAOYSA-N 386.908 4.027 0 40 GIAB CCCN(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 14912108 NTWJJFNZFACQIH-UHFFFAOYSA-N 397.478 4.438 0 40 GIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C)cc2)cc1 16029175 DMIOFWKCUOSQSA-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB COc1ccccc1Cn1c(SC)nc2c(-c3ccccc3)c[nH]c2c1=O 16841544 WXGHESYJIGNVPR-UHFFFAOYSA-N 377.469 4.170 0 40 GIAB Cc1ccc2nc(NC(=O)[C@]34CCC(=O)N3c3ccccc3S4)sc2c1 17577424 KYYUSFCVQPCDMP-LJQANCHMSA-N 381.482 4.172 0 40 GIAB O=C(C[C@@H](NCc1cccnc1)c1ccccc1)c1cc2ccccc2oc1=O 19203798 RROWDJCLCBRYJF-OAQYLSRUSA-N 384.435 4.292 0 40 GIAB O=C(C1CC1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(F)c3)CC[C@@H]21 19293881 SAXQNNUCRAOITC-ACRUOGEOSA-N 384.520 4.114 0 40 GIAB COc1ccccc1-c1ccccc1NC(=O)c1cc(C(C)C)n2ncnc2n1 19452633 LWVATBNMSMOERO-UHFFFAOYSA-N 387.443 4.176 0 40 GIAB CC(C)c1ncc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cn1 19453930 LZFYBXNOQNWFQE-UHFFFAOYSA-N 381.568 4.306 0 40 GIAB COc1ccccc1CN1Cc2ccccc2OC2(CCC(N(C)C)CC2)C1 19584038 WJEFGPUNLCEXPF-UHFFFAOYSA-N 380.532 4.333 0 40 GIAB Cc1ccc(-c2nc(C)sc2Cc2nnc(NCc3cccnc3)o2)cc1 19700818 SSZWEXGUSVFFCU-UHFFFAOYSA-N 377.473 4.408 0 40 GIAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C/C=C/c2ccccc2)C1=O 21176254 YIAPFCSHJUWMAM-MTCRFPMVSA-N 375.255 4.474 0 40 GIAB CN(C)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22075466 GSAUWCVYXSOJOL-UHFFFAOYSA-N 397.744 4.333 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2cccc(OC)c2)cc1OCC 22521686 GYEKZWWLUHVVJQ-JKSUJKDBSA-N 387.476 4.137 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c1 22562406 SKINIQLRBPHYLZ-UHFFFAOYSA-N 379.464 4.346 0 40 GIAB Cc1ccc(-c2nnc([C@H](C)N3CCN(Cc4ccccc4F)CC3)o2)cc1 22773752 LNVWAUQTCBRPRY-KRWDZBQOSA-N 380.467 4.063 0 40 GIAB O=C(OCc1noc(-c2ccco2)n1)c1cc2c(s1)-c1ccccc1OC2 23945279 BRHBGNYWLPVDMO-UHFFFAOYSA-N 380.381 4.308 0 40 GIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(s2)CCCCCC3)c1 24152857 MSNSDOLPVHPHPL-UHFFFAOYSA-N 393.530 4.159 0 40 GIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1cc(Br)c[nH]1 24391982 WTSCSYIOCDUNBQ-UHFFFAOYSA-N 376.298 4.040 0 40 GIAB COc1ccc([C@H](N[C@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2)cc1 25665366 PCGVEKCPEMMSQT-OPAMFIHVSA-N 385.467 4.372 0 40 GIAB Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccc(C)cc2)cc1 26841854 VQGDEDCIFTVZRC-XQNSMLJCSA-N 384.479 4.391 0 40 GIAB Cc1cccc(OCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c1C 27581513 CGSSWEIJGMHRPU-HXUWFJFHSA-N 386.923 4.289 0 40 GIAB CCCn1c(NC(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)nc2ccccc21 28235135 XRHSALOBWCHXGR-LBPRGKRZSA-N 393.413 4.245 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccn(Cc2cccc(F)c2)n1 28238751 GJQVAIRDQOZLKS-UHFFFAOYSA-N 389.434 4.125 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cccc(F)c1F)CC(O)=N2 32092887 XBZNBLOQLKLISK-SNVBAGLBSA-N 375.766 4.026 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 32499168 UKPHZGPJJUORDA-UHFFFAOYSA-N 381.863 4.432 0 40 GIAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F 32817224 FNZPJZOEPHSWRE-ZDUSSCGKSA-N 375.350 4.297 0 40 GIAB Cc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)c2nnnn2-c2ccccc2)s1 32922260 KPJKRLCOVLYIBG-ZDUSSCGKSA-N 391.456 4.012 0 40 GIAB Cc1ccc2nc(CSc3ccccc3NC(=O)c3ccco3)cc(=O)n2c1 33025895 CKEONAVKZCKHMJ-UHFFFAOYSA-N 391.452 4.141 0 40 GIAB COc1ccc(-c2nnc([C@@H]3CCCN(C(=O)c4cccs4)C3)s2)cc1 36705205 ATCHDMSFPQSERJ-CQSZACIVSA-N 385.514 4.295 0 40 GIAB COc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)cc1 38486921 SAPWNGIREJESHX-UHFFFAOYSA-N 381.436 4.096 0 40 GIAB COc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3OC)cs2)cc1OC 40111293 YZEMLBJVXKGPAO-UHFFFAOYSA-N 388.420 4.227 0 40 GIAB CC[C@H](C)N(C(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1)[C@@H](C)CC 40152154 FDPBEALZDFWNBF-GJZGRUSLSA-N 394.562 4.009 0 40 GIAB CN(CC1CCCCC1)C(=O)Nc1cc2c(cc1Br)OCCO2 43455901 GOIPNOFXGMVOPV-UHFFFAOYSA-N 383.286 4.264 0 40 GIAB COC(=O)CC1=CC(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2N1 49421614 OZDPZHZIJKMFTH-UHFFFAOYSA-N 390.361 4.111 0 40 GIAB CCCCc1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 52537412 DBTOBDPGELMOFW-UHFFFAOYSA-N 385.939 4.443 0 40 GIAB COCCOc1ccccc1NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 57053614 JHKYHPKCEXMUAY-UHFFFAOYSA-N 399.878 4.420 0 40 GIAB COc1ccc2cc(CN(Cc3sccc3C)C[C@H](C)O)c(OC)nc2c1 57810268 IOOWUNDSDDDEEI-HNNXBMFYSA-N 386.517 4.005 0 40 GIAB CCOC(=O)c1c(CN(C)C2CCN(C(C)C)CC2)nc2ccccc2c1C 58140177 AUVLSGBBPFZLRL-UHFFFAOYSA-N 383.536 4.025 0 40 GIAB CC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(c1)CCC2 58322895 HDNHPGVSHAGUJY-QFIPXVFZSA-N 376.500 4.113 0 40 GIAB Cc1ccccc1NC1CCN(C(=O)CSc2nc3ccccc3o2)CC1 65475655 CRMGMNMVCISVAP-UHFFFAOYSA-N 381.501 4.331 0 40 GIAB O=C(COc1ccc(Cl)cc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1 70635458 XIKCNEKJHDNKHA-KRWDZBQOSA-N 399.796 4.338 0 40 GIAB CCOc1ccccc1CNC(=O)c1cc(OCC)c(OCC)c(OCC)c1 72331500 NYUXSAXONOVTAM-UHFFFAOYSA-N 387.476 4.211 0 40 GIAB Cc1cc2nc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)cc(C(F)(F)F)n2n1 72340894 AGYFDXMHZUIXON-OAHLLOKOSA-N 394.441 4.343 0 40 GIAB COc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccnc4)C3)n2)c1 72349120 DVVGBIGYYOBSBT-HXUWFJFHSA-N 387.483 4.096 0 40 GIAB C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H](O)c1c(F)cccc1Cl 89598465 JXHGHHHTGHSWFI-NBHSMZAVSA-N 379.884 4.048 0 40 GIAB O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 95954701 LVOPALAULSIDFM-KBPBESRZSA-N 390.340 4.167 0 40 GIAB CO[C@@H](CNC(=O)CCc1ccccc1Br)c1ccccc1C 96105041 WCPKAFNRQFRWOH-SFHVURJKSA-N 376.294 4.194 0 40 GIAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@H]1C[C@H]2CC[C@H]1C2 105129927 ARYKCXSXYKZPAT-DOXZYTNZSA-N 392.430 4.004 0 40 GIAB C[C@H](Sc1nncs1)C(=O)Nc1ccc(CN2CCCC[C@@H]2C)cc1 106118665 ASQOBXXXAFLOOW-KBPBESRZSA-N 376.551 4.032 0 40 GIAB Cc1cc(NC(=O)c2cn(-c3ccccc3)nc2C)ccc1OC1CCOCC1 152303320 IPNSPIBXXOPJOP-UHFFFAOYSA-N 391.471 4.299 0 40 GIAB O=C(Nc1cnn(CC2CCOCC2)c1)C1(c2ccc(Cl)cc2)CCCC1 206837589 SNZXMCRDLHOLAD-UHFFFAOYSA-N 387.911 4.414 0 40 GIAB COc1ccc(-n2ccc([C@@H]3[C@@H](c4ccccn4)N=C4S[C@@H](C)CN43)c2)cc1 222637479 XXXCVYINRMRJNP-IWMITWMQSA-N 390.512 4.470 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 223607186 RIUAOGVJRJITDR-JOCHJYFZSA-N 380.532 4.261 0 40 GIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)Cc2ccccc2Cl)cc1 224172671 WAMHWQMUKVHBSB-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225132813 UEPDPEMYQJLUPN-QFIPXVFZSA-N 380.532 4.180 0 40 GIAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)cc1 225349668 POJQAWDORWZEQK-NHCUHLMSSA-N 392.528 4.384 0 40 GIAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1 225480556 FARDWQIWDTYSER-KRWDZBQOSA-N 389.499 4.143 0 40 GIAB C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)COc1ccc(Cl)cc1Cl 225599385 ALLDFPLYLHPBRW-GFCCVEGCSA-N 380.271 4.055 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](c1cccnc1)C1CCOCC1 225619655 BDBCFVKFEAZUNX-HXUWFJFHSA-N 392.421 4.317 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(OC2CCOCC2)nc1 225711634 MKQTYLVTULQEEU-UHFFFAOYSA-N 384.329 4.050 0 40 GIAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1ccccc1OC 226288157 FFGRHLXQBMXKMS-UHFFFAOYSA-N 388.423 4.117 0 40 GIAB CN(C)c1nc([C@H]2CCCCN2C(=O)c2nccc3ccccc23)cn2cccc12 257245462 IPPXKGLGFSJHLC-HXUWFJFHSA-N 399.498 4.316 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2cc(Cl)ccc2O)O[C@@H]2C[C@H](C)CC[C@H]21 257299525 RQKQAOWTUFPVSJ-KVQDAUAASA-N 395.927 4.223 0 40 GIAB Cc1csc(Nc2cccc(C3CCN(C(=O)c4cccnc4)CC3)n2)n1 257322603 WGQQSXVBNGCGNF-UHFFFAOYSA-N 379.489 4.005 0 40 GIAB COc1ccc(C(=O)Nc2nc3c(s2)CCc2cc(OC)c(C)cc2-3)cc1 409053551 ZLUYKTWIULMQLV-UHFFFAOYSA-N 380.469 4.487 0 40 GIAB CCc1cccc2c1OCC[C@@H]2NC(=O)[C@H](OC1CCOCC1)c1ccccc1 533960801 HBXJKKSFBARCEI-JTHBVZDNSA-N 395.499 4.126 0 40 GIAB Cn1cc(Nc2cccc(C(=O)N(C)[C@H]3CC[C@@H](C(F)(F)F)CC3)c2)cn1 585085209 WPPZKYQTESEMBM-KDYLLFBJSA-N 380.414 4.357 0 40 GIAB Cc1ccc(C(=O)N2CC3(CCOCC3)c3cc(-c4cn(C)nc4C)ccc32)o1 585105716 GOCQQHCSNOFELT-UHFFFAOYSA-N 391.471 4.006 0 40 GIAB COc1ccc(CCC(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)cc1 585147889 GHCITHBPGHLJRZ-MRXNPFEDSA-N 387.526 4.268 0 40 GIAB Cc1nc(C2(C)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c2sccn12 585182414 NSUSOFYUCZIZEI-UHFFFAOYSA-N 392.528 4.308 0 40 GIAB CN1CCCCCN(C(=O)CC2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582754 MTWASXQFSUMQHS-IRLDBZIGSA-N 398.547 4.261 0 40 GIAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 918415 DUGNMHWHPQAWIA-WFASDCNBSA-N 382.386 4.009 0 40 GIAB COc1ccc2cc(C)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1 932989 LIEAVHPKAQYCGA-UHFFFAOYSA-N 382.441 4.011 0 40 GIAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2093224 RCTAGCCHFWLWDA-INIZCTEOSA-N 389.448 4.009 0 40 GIAB biogenic COc1ccc(CCN(C)c2ncnc3c2[nH]c2ccc(C)cc23)cc1OC 2101149 QSECPUCDLMYCME-UHFFFAOYSA-N 376.460 4.116 0 40 GIAB biogenic CCc1cccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1 2247214 HNVFFIILQOQUSX-UHFFFAOYSA-N 399.498 4.391 0 40 GIAB CCCCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCCCC3 2288414 OKMLTOIPHWAUBZ-UHFFFAOYSA-N 394.562 4.182 0 40 GIAB CC[C@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)c1ccccc1 2394891 YXUBFRAEXLHBHM-SFHVURJKSA-N 377.396 4.350 0 40 GIAB Clc1cccc(-n2ncc3c2ncn2c(-c4ccccc4Cl)nnc32)c1 2418221 SEQJAVMFPMKHBL-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)Nc1ccccc1 2420187 LCZPTEQRRDGGLU-UHFFFAOYSA-N 398.466 4.231 0 40 GIAB Cc1cc(OCn2ccc(C(=O)Nc3cc(F)ccc3F)n2)ccc1Cl 2796361 VLKHMUGUGLPWDP-UHFFFAOYSA-N 377.778 4.412 0 40 GIAB CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccnc1 3308163 FVOOBTHQNLUGLD-UHFFFAOYSA-N 382.467 4.483 0 40 GIAB CSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12 3407092 CQZWPONRQHJKRY-UHFFFAOYSA-N 382.485 4.385 0 40 GIAB Cc1ccc2c(CSc3nnnn3-c3ccc(Cl)cc3)cc(=O)oc2c1 3492993 JVYOAPYUSGJIHV-UHFFFAOYSA-N 384.848 4.023 0 40 GIAB CCOc1ccc(CC(=O)NCCc2csc(-c3ccc(OC)cc3)n2)cc1 4167111 JLUHVWZMJDQZRD-UHFFFAOYSA-N 396.512 4.119 0 40 GIAB CC1(C)CC(O)CC(C)(C)N1C[C@@H](O)COc1ccc(-c2ccccc2)cc1 4194907 VJJZUCIEDXKGJA-OAQYLSRUSA-N 383.532 4.107 0 40 GIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)c1 4694551 PGCVUWGLMIXHMT-UHFFFAOYSA-N 383.425 4.404 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1 4816480 PXLAAFISMXAJRG-LEWJYISDSA-N 390.487 4.400 0 40 GIAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccccc1 4866787 COJMOAWFCQSCGA-UHFFFAOYSA-N 390.262 4.230 0 40 GIAB O=C(Nc1cccc(F)c1)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1 4981905 AHDPBJMSSSKYDM-UHFFFAOYSA-N 399.422 4.018 0 40 GIAB CCn1c(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1SC 5001681 WLSQWJCFJCYCQK-UHFFFAOYSA-N 393.822 4.014 0 40 GIAB N[C@@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 5080810 FBRZWQGBQSPUMV-QHCPKHFHSA-N 388.511 4.150 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@@](O)(C(F)(F)F)C2)cc1 5477284 LEJXRMAFJABTEH-SFHVURJKSA-N 396.796 4.404 0 40 GIAB CC(=O)Nc1ccc2nc(NC(=O)COc3cc(C)ccc3C(C)C)oc2c1 6473268 GYFULGBUMRCYEU-UHFFFAOYSA-N 381.432 4.236 0 40 GIAB CC(C)Sc1nc(NCCCCN)c2sc3c(c2n1)COC(C)(C)C3 6760206 GJBNPIKRUYXOGJ-UHFFFAOYSA-N 380.583 4.194 0 40 GIAB CCN(CC)c1ccc2cc(-c3nc(-c4ccccc4F)no3)c(=O)oc2c1 6867997 FGQQDYBKSWGRCQ-UHFFFAOYSA-N 379.391 4.495 0 40 GIAB COc1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1OC 6930175 STQTUSIFNYBUBR-UHFFFAOYSA-N 393.439 4.300 0 40 GIAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2ccccc2)C1 8216674 QEHCBUWPTFPSAO-NSHDSACASA-N 393.668 4.094 0 40 GIAB COc1ccc(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1OC 8268841 JMBIVCUNIRFSNP-NRFANRHFSA-N 385.460 4.353 0 40 GIAB O=C(C1=Cc2ccccc2OC1)N1CCC[C@H](c2nc3ccccc3s2)C1 8367453 NHHCCIFDAWCLON-INIZCTEOSA-N 376.481 4.478 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5cccc(C)n5)c4ncn3n2)cc1 9341367 KLAVPIFIWSRMRZ-UHFFFAOYSA-N 384.443 4.064 0 40 GIAB O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1ccc(Cl)c(Cl)c1 10941194 TUYYJHLMWQQRSB-UHFFFAOYSA-N 378.259 4.393 0 40 GIAB CCCCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1CCC 12391021 RBYVJTUYUKQPMI-UHFFFAOYSA-N 376.522 4.476 0 40 GIAB Cc1scc(C(=O)N2CCC[C@H](c3nc4ccccc4cc3C(N)=O)C2)c1C 12752924 PVKKNXRNBZNNJE-INIZCTEOSA-N 393.512 4.032 0 40 GIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)c(C)c1 12780611 XYJFCITWHMFFRM-UHFFFAOYSA-N 383.879 4.246 0 40 GIAB Cc1cccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)n1 12825246 NXURMBWZDFRIDK-UHFFFAOYSA-N 388.290 4.452 0 40 GIAB O=C(NCc1nc2ccccc2s1)c1cc2cc(Br)ccc2[nH]1 12891825 CULUIIVKDSNGEK-UHFFFAOYSA-N 386.274 4.470 0 40 GIAB CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1-c1ccncc1 12917092 ZBYARKZCKYAZFH-UHFFFAOYSA-N 378.501 4.214 0 40 GIAB Cc1ccc(-c2nc(NC(=O)c3cnn(-c4ccccc4)c3C(C)C)n[nH]2)cc1 12933763 YTAXIHNWXRYFFG-UHFFFAOYSA-N 386.459 4.342 0 40 GIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)C4CCCC4)cc3)nn2)n1 13009800 VEUGAIARINHNQY-UHFFFAOYSA-N 376.464 4.151 0 40 GIAB C[C@H]1CCCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)C1 13672490 YSPPMNMYRIVHOW-GAJHUEQPSA-N 394.540 4.333 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716108 MKWKAPXJDIYESU-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB COc1ccc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1 14139917 WEOZOGRAHSZUKK-UHFFFAOYSA-N 398.509 4.253 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCCOc1ccc(OC)cc1)O[C@H](C)C2 14232179 BCYSSPMNULWXNJ-OAHLLOKOSA-N 385.460 4.215 0 40 GIAB CCOc1ccc([C@@H]2CCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1 15548108 NQVPVGDYOLXXTD-QHCPKHFHSA-N 393.531 4.461 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nnnn32)c(C)c1 15866233 OWTYXQJOAUMWKG-IRXDYDNUSA-N 384.281 4.199 0 40 GIAB COc1cccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2)c1OC 16846813 UYXWCAYERUMHKP-UHFFFAOYSA-N 382.807 4.464 0 40 GIAB COc1ccc(-c2ccc(OC)cc2C(=O)N[C@H](C)Cc2ccccn2)cc1 19457072 WKAIHJNVMWVOCO-MRXNPFEDSA-N 376.456 4.127 0 40 GIAB CCC(=O)N1CCC[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1 19498615 FDDOHOTZUGQCPA-QFIPXVFZSA-N 384.545 4.065 0 40 GIAB Cc1ccn2c(CN3CCC[C@H]3c3ccc(-c4cnn(C)c4)cn3)c(C)nc2c1 19688922 ZVZDIPNKUHQWBV-NRFANRHFSA-N 386.503 4.084 0 40 GIAB O=C(Cn1ccc2cc(Br)ccc21)NCCc1c[nH]c2ccccc12 20760708 OYPBELVVQWYLLT-UHFFFAOYSA-N 396.288 4.244 0 40 GIAB biogenic FC(F)(F)c1ccc(N2CCN(c3ncnc4cc(Cl)ccc34)CC2)nc1 22091711 GKHPRYCUHDNXIC-UHFFFAOYSA-N 393.800 4.024 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22517023 WFYVJLBEWMDBEK-DDVUFSRBSA-N 392.543 4.318 0 40 GIAB CCc1noc([C@H](C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 22931995 XONSJJBZWUNIGL-SFHVURJKSA-N 376.504 4.100 0 40 GIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N(C)Cc1cccc(Cl)c1Cl 23296650 OTHCJKHNHZKUKT-INIZCTEOSA-N 399.343 4.468 0 40 GIAB CC(C)(C)C(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCCCC2)CC1 25250955 LBHVTMPMNPUFFN-UHFFFAOYSA-N 384.564 4.289 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(-n3cc(Br)cn3)cc2)cc1 27918141 KYIBGCWUSQEPIQ-UHFFFAOYSA-N 387.237 4.287 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)c2cccc(C(N)=O)c2)c2cccs2)cc1 28506004 HQLCNBMECSNMNG-HXUWFJFHSA-N 378.497 4.490 0 40 GIAB O=C(NC1=NCCS1)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1 30040309 DRWPQGGCOVNGKN-UHFFFAOYSA-N 394.283 4.078 0 40 GIAB Cc1cc(C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)c2c(C)noc2n1 32869391 LHZLIVVECQOGCY-ZHHULCEESA-N 382.460 4.170 0 40 GIAB Cc1ccc2[nH]c3c(SCC(=O)NCc4ccccc4Cl)ncnc3c2c1 33172458 HETGSYDEWPQBFI-UHFFFAOYSA-N 396.903 4.481 0 40 GIAB C=C(CC/C=C(\C)COC(=O)C(C)C)[C@H]1CC=C(COC(=O)C(C)C)[C@H](O)C1 36374719 PVEJIBZYSNBFSO-PZNZAVGYSA-N 392.536 4.365 0 40 GIAB biogenic,in-vitro CC(=O)c1c(C)[nH]c(C(=O)NCC(C)(C)c2ccc(Br)cc2)c1C 40113400 JAMKQMSSKWEOJG-UHFFFAOYSA-N 391.309 4.304 0 40 GIAB COc1cc(NC(=O)NCc2ccc(Cl)cc2Cl)cc(OC)c1OC 43169786 SYYLJDVNWQGPHY-UHFFFAOYSA-N 385.247 4.341 0 40 GIAB Cc1ccc(NC(=O)NC(=O)CN(C2CC2)[C@@H]2CCc3ccccc32)c(C)c1 48299340 NYTFVYODRAJSJU-OAQYLSRUSA-N 377.488 4.103 0 40 GIAB COCCn1cc(C(=O)N[C@H]2CCSc3ccc(F)cc32)c2ccccc21 57429473 INFXGDPOPZPDBS-SFHVURJKSA-N 384.476 4.394 0 40 GIAB CCn1ccc2cc(NC(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)ccc21 58109509 UIRPQINDSGYLNI-MRXNPFEDSA-N 381.501 4.214 0 40 GIAB Cc1ccc(-c2nc(CCNS(=O)(=O)c3ccc4c(c3)CCC4)cs2)cc1 58175126 XYRZKHGEWIZMMK-UHFFFAOYSA-N 398.553 4.128 0 40 GIAB O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CCCc2cc(F)c(F)cc21 58356948 WNZZYERWSGUZGV-UHFFFAOYSA-N 395.324 4.264 0 40 GIAB O=S(=O)(c1ccc(NCc2cc(-c3ccccc3)no2)cc1)C(F)(F)F 58406569 UZENXYVROBYLBH-UHFFFAOYSA-N 382.363 4.247 0 40 GIAB Cc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2cccc(C)c2)c1 59502329 BQBWLWDKDZJKQJ-UHFFFAOYSA-N 384.435 4.204 0 40 GIAB COc1ccc(N(C(=O)c2ccc3c(c2)NC(=O)CS3)[C@H](C)C2CC2)cc1 65575208 NXPPNWDIBQCBJP-CYBMUJFWSA-N 382.485 4.185 0 40 GIAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccccc1F 71327879 RLQIFFLFHGCCDK-UHFFFAOYSA-N 393.462 4.002 0 40 GIAB CCn1ccnc1CN1CCCCC[C@H]1Cc1c(C(N)=O)sc2ccccc12 72370700 ZKSJAYCYMMHYBL-INIZCTEOSA-N 396.560 4.204 0 40 GIAB COc1cccc(C(=O)N2CCC[C@H]2c2ccnc3cc(C(C)(C)C)nn23)c1 72391716 KLZPCICREPDDOC-KRWDZBQOSA-N 378.476 4.013 0 40 GIAB CCN(CC)[C@@H]1Oc2cc3c(cc2[C@@H](c2cccc(OC)c2OC)[C@H]1C)OCO3 73296402 XFZQJONSCZRGGL-LMIFWLCCSA-N 399.487 4.261 0 40 GIAB Cc1nn(C)c(C)c1[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1 80338298 LWXGHKXDFWSRBV-KRWDZBQOSA-N 389.525 4.259 0 40 GIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1 84016890 BMPIKUZLVMGCDU-FUHWJXTLSA-N 385.389 4.192 0 40 GIAB Cc1c([C@H](C)NC(=O)/C=C/c2c(F)cccc2F)cnn1-c1ccc(F)cc1 84044846 AHPJQLWSPDVILL-NHAQELONSA-N 385.389 4.489 0 40 GIAB Cc1cn2c(/C=C/C(=O)N[C@@H]3CCCOc4ccc(F)cc43)c(C)nc2s1 84257715 POCKPUJAVQAWGG-IQIBNGDESA-N 385.464 4.195 0 40 GIAB CC(=O)c1ccc(CNc2cc(C(F)(F)F)nc(-c3ccccn3)n2)nc1C 89536880 FLAOVKSQQVWYOT-UHFFFAOYSA-N 387.365 4.076 0 40 GIAB COc1ccc(Cn2c(N)c(C(=O)NCc3ccc(C)cc3)sc2=S)cc1 94992823 IYYYYERXHMLDLH-UHFFFAOYSA-N 399.541 4.157 0 40 GIAB Nc1cc(-c2cc(F)cc(Br)c2)n(C(=O)c2ccccc2Cl)n1 96013702 PUJWGXWOQKEXBA-UHFFFAOYSA-N 394.631 4.376 0 40 GIAB CNC(=O)C[C@H]1CC2(CCN(Cc3ccc(C)s3)CC2)Oc2ccccc21 96053255 JZKXRUGGLBOYMN-KRWDZBQOSA-N 384.545 4.094 0 40 GIAB Cc1cccc(NC(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1 100426197 XHMKIALTBFFVLL-SFTDATJTSA-N 395.478 4.482 0 40 GIAB CCOc1ccc([C@H]2N(c3cccc(Cl)c3)C(=O)[C@@H]3CCCN32)cc1OC 102850682 MLMWKRDETQORGQ-FXAWDEMLSA-N 386.879 4.257 0 40 GIAB Cc1nc(CNC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cs1 103568510 RUNPSWSRPRAXOE-QJRTVWDNSA-N 383.355 4.192 0 40 GIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1C(=O)NCCc1ccccc1 104095645 GWDKMDYMJJQXPD-SLFFLAALSA-N 376.500 4.424 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(N2CCCC2=O)cc1 134263578 KZTPPSRSJXNCNN-UHFFFAOYSA-N 398.875 4.238 0 40 GIAB CCOc1ccc(CNC(=O)COc2ccc(Cl)c(C)c2)cc1OCC 218938060 GQOLSMQUDSDVSQ-UHFFFAOYSA-N 377.868 4.141 0 40 GIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccncc3)N21 222675657 ZGSPHXYXFCIADS-RYGJVYDSSA-N 375.501 4.247 0 40 GIAB COc1ccc(Cl)cc1S(=O)(=O)NCCSc1ccc(Cl)cc1 223251767 GPSXNPOQDPTMQP-UHFFFAOYSA-N 392.329 4.073 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223407905 OXLFNQFDFIQROG-OAQYLSRUSA-N 398.522 4.480 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN1CCCC[C@@H]1CC 223624832 MIFSREUHAPFKMP-GMAHTHKFSA-N 386.580 4.494 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC2=CCCCC2)ccc1C 223940052 IJBYIAQVIIPSRF-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224669343 VTRLNZSUKHMWJO-LJQANCHMSA-N 398.572 4.421 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224995829 JCHBDLHRFHQDDA-PMACEKPBSA-N 396.531 4.014 0 40 GIAB Cc1ccc(C(=O)NCc2ccccc2Cl)c(I)c1 225017191 PIZZCRWEIPLULD-UHFFFAOYSA-N 385.632 4.183 0 40 GIAB Cc1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 225051766 OGBBDICEOHUYQE-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB COc1cccc(CCCNC(=O)c2cc(Br)ccc2Cl)c1 225072704 XJHUXYAQJSAEKC-UHFFFAOYSA-N 382.685 4.474 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225128937 CNFHTDYLWBTSTB-UXHICEINSA-N 396.531 4.014 0 40 GIAB COC(=O)c1cc(NC(=S)NCCCc2ccc(F)cc2)ccc1Cl 225547774 LNLUXQZXNXQBBE-UHFFFAOYSA-N 380.872 4.185 0 40 GIAB COc1ccc(CCCNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225557691 ARQUSPWNESSWGY-UHFFFAOYSA-N 397.544 4.050 0 40 GIAB COc1ccc(/C=C/C(=O)NCc2cccc(C(F)(F)F)c2)c(OC)c1OC 225703644 JGUAEVWHIKJQKB-CSKARUKUSA-N 395.377 4.061 0 40 GIAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)c1 225822880 IAUFRPCLJVYIGT-UHFFFAOYSA-N 398.488 4.019 0 40 GIAB C[C@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(F)c(C(F)(F)F)c2)C1=O 226761643 SQARBBULYWGWHV-VVVCHXIZSA-N 396.365 4.118 0 40 GIAB Cc1ccc(-c2cnc3n2C[C@]2(CCN(Cc4ccc(F)cc4)C2)OC3)cc1 306130780 JPFNYXZCDJTZJU-HSZRJFAPSA-N 377.463 4.173 0 40 GIAB Fc1cccc(CN2CCC[C@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)c1 306141447 VWMGKSGUNVTZAT-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB NC(=O)/C=C\c1cc(Cl)c(OCc2ccccc2F)c(Br)c1 409416147 UIHQIFZAHNRNMZ-WAYWQWQTSA-N 384.632 4.319 0 40 GIAB Cc1ccc2c(c1)CC[C@@H](c1nc(-c3cccc(N4CCCC4=O)c3)no1)O2 572560989 IJRWZSMTVCMIBW-IBGZPJMESA-N 375.428 4.238 0 40 GIAB Cc1ccncc1CC(=O)N1CCCCC[C@H]1c1noc(-c2ccc(F)cc2)n1 585107774 PAXJSRRWXOYSHM-IBGZPJMESA-N 394.450 4.266 0 40 GIAB Cc1cc(CN(C)c2ccccc2CO)c(C)cc1I 1195535402 JKWMGDXXVVAGSB-UHFFFAOYSA-N 381.257 4.037 0 40 GIAB CC(C)Oc1ccccc1[C@@H](C)NC(=O)N[C@@H]1CCN(c2ccccc2F)C1 1220693037 IRJMUQANLWWDEV-IAGOWNOFSA-N 385.483 4.252 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(C(=O)O)cc1 949034 TWGCLYXMIQKUJQ-UHFFFAOYSA-N 380.400 4.252 0 40 GIAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccnc1 1361269 JRDJUVCQFNJIRX-UHFFFAOYSA-N 387.896 4.134 0 40 GIAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(F)cc4)C3)n2)c1 1362480 GZSYSXJNSAVMPB-HNNXBMFYSA-N 396.422 4.296 0 40 GIAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 2394310 UHOKMJYIBFRHOS-HUUCEWRRSA-N 390.274 4.322 0 40 GIAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)csc2C1 2636695 HBEORONJFMLXHB-LLVKDONJSA-N 395.427 4.270 0 40 GIAB CCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 2682655 VYJCZTBEDTYJDR-CYBMUJFWSA-N 396.771 4.202 0 40 GIAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc2ccccc2n1 3361736 HSQSQLQKGJENOO-UHFFFAOYSA-N 376.231 4.099 0 40 GIAB Cc1c(C(=O)OCC(=O)N2CCCC[C@@H]2C)oc2ccc(Br)cc12 3476366 WXJIDJPMGLSYCH-NSHDSACASA-N 394.265 4.062 0 40 GIAB C[C@]12C(=O)N(c3ccccc3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 4545832 OCVIWFTWHXETLP-YZUZCNPQSA-N 384.435 4.128 0 40 GIAB CCOc1ccc(CCNC(=O)c2c(C)cc(Cl)nc2Cl)cc1OCC 4754053 SVQAWRAYEQKUDO-UHFFFAOYSA-N 397.302 4.467 0 40 GIAB CCCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O 4852690 METOTCZDVZDXCI-UHFFFAOYSA-N 393.468 4.284 0 40 GIAB CC(C)N(C(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12)C(C)C 4898252 XKENMSRDQDBWBD-UHFFFAOYSA-N 399.564 4.313 0 40 GIAB CC(=O)C[C@]1(O)C(=O)N(CCCOc2cc(C)ccc2C(C)C)c2ccccc21 4987852 KVQFTENMLNDFIV-XMMPIXPASA-N 395.499 4.101 0 40 GIAB COc1cc([C@H]2NC(=O)c3ccccc3O2)ccc1OCc1ccc(F)cc1 4997908 LFTCWBOJTWCYTL-QFIPXVFZSA-N 379.387 4.234 0 40 GIAB CC[C@@H](C)COc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 5030201 INTMHFZOBZANIH-CQSZACIVSA-N 385.489 4.164 0 40 GIAB C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ncc(Cl)cc1Cl 5266966 GAYWVMOOCOPSQF-VIFPVBQESA-N 381.288 4.394 0 40 GIAB O=C(COC(=O)c1cccc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1 5315395 ZZZVCOGTSNSVFK-UHFFFAOYSA-N 377.371 4.118 0 40 GIAB CC(=O)Nc1ccc(N2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1 5347915 ZXLMAXOMYLHKHF-UHFFFAOYSA-N 378.428 4.033 0 40 GIAB O=C(COc1ccc(Cl)cc1)NCCc1csc(-c2cccs2)n1 5484474 YGFMGGGGWMBILR-UHFFFAOYSA-N 378.906 4.263 0 40 GIAB CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(Br)cc1 6296159 BRBLJQMZCAIEOX-UHFFFAOYSA-N 379.279 4.138 0 40 GIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)n2)cc1 6580347 QMMOTUKILVVXBJ-GFCCVEGCSA-N 399.447 4.314 0 40 GIAB CCCCC(=O)Nc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1OC 6591909 OTHUEJUEEKWEMX-UHFFFAOYSA-N 384.476 4.458 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C(=O)N(C)C)c2ccccc2)cc1Cl 6980812 KIJWSNHCWXRCLU-QGZVFWFLSA-N 386.908 4.151 0 40 GIAB O=C(COc1ccccc1F)N(C[C@H]1CCCO1)c1nc2ccccc2s1 7141410 JDMBARJSYUWNKM-CQSZACIVSA-N 386.448 4.026 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)n1C 7235761 OUYBTFJJDVDLKJ-UONOGXRCSA-N 396.491 4.080 0 40 GIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(SC)c1 7428304 IFCXYMMELSCUDK-UHFFFAOYSA-N 393.511 4.211 0 40 GIAB C[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc(-n2ccnc2)cc1 7986426 GIFCRZYZRIQLRY-MRXNPFEDSA-N 388.496 4.416 0 40 GIAB CCN(Cc1ccccc1)C(=O)CSc1nnc(C)n1-c1ccccc1C 8194233 WYULSAWNJPOPGD-UHFFFAOYSA-N 380.517 4.025 0 40 GIAB Cc1ccc(N2C(=O)N(CC(=O)Nc3c(C)cc(C)cc3Cl)C(=O)[C@@H]2C)cc1 8637980 PFJFXNMABVZRQT-HNNXBMFYSA-N 399.878 4.061 0 40 GIAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)Cc2cccs2)c1 9585689 HOQGGKMHHOLLRA-UHFFFAOYSA-N 395.480 4.025 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1CC(C)C 9594994 ZUGGEWIOPOMLJF-INIZCTEOSA-N 395.532 4.424 0 40 GIAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccco1 9835241 JLXBWDFNOIQCRI-IBGZPJMESA-N 375.428 4.121 0 40 GIAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(C)(=O)=O)C[C@H]1C 10153309 MMUMPUHFERDLDN-UZLBHIALSA-N 386.517 4.119 0 40 GIAB O=C(NCCc1nc2ccccc2[nH]1)c1cc2ccccc2cc1NC(=O)C1CC1 10432487 MXDVYRJZCLTROL-UHFFFAOYSA-N 398.466 4.037 0 40 GIAB COc1ccc(Oc2cc(NC(=O)c3c(C)nn(C)c3C)ccc2OC)cc1 11338347 HZFZYEPVAWMYDB-UHFFFAOYSA-N 381.432 4.099 0 40 GIAB CCOc1cccc(C(=O)Nc2nonc2-c2ccc(Br)cc2)c1 11917107 NLKJTRXBRYIUQQ-UHFFFAOYSA-N 388.221 4.150 0 40 GIAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 12062742 XNBBHRLTOSUVFX-CYBMUJFWSA-N 385.395 4.071 0 40 GIAB CCOc1ccc(-c2noc([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)n2)cc1 12416196 LIMMFDOQBIFXHL-AWEZNQCLSA-N 383.835 4.309 0 40 GIAB COc1cccc(NC(=O)CN2CCc3cc(-c4csc(C)n4)ccc32)c1 12587791 ZQASYFGLSTZFNW-UHFFFAOYSA-N 379.485 4.128 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(OCc3cscn3)cc2)cc1F 12872421 IXVGEPDLDFJLCT-ZDUSSCGKSA-N 386.448 4.361 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@@H](C)c2ccccc2C)c1 12997120 LHYHSINTGNPXLN-UWJYYQICSA-N 382.504 4.027 0 40 GIAB O=C(/C=C/c1ccccc1)N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl 13301938 MXDFEARPGGHAJN-LPQFERQCSA-N 375.727 4.435 0 40 GIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccco2)cc1 13514329 DZVAXULKQVRASE-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3ccco3)[C@@H]2c2cccs2)cc1 14057719 VJEPMLMUZHCVFS-WIYYLYMNSA-N 394.496 4.402 0 40 GIAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc2ccccc2c1 14184563 JOVDZDBVOGWAKD-UHFFFAOYSA-N 393.468 4.240 0 40 GIAB C[C@H]1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)cc3c2C1 15951964 DSWOCDNFSZARQB-AWEZNQCLSA-N 393.462 4.143 0 40 GIAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3cccs3)cc21 17178226 DWCICWHNEJJALF-UHFFFAOYSA-N 398.509 4.142 0 40 GIAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)Cc3ccccc3)CC2)C1 19019858 VBWZLVRVYKVGDT-UHFFFAOYSA-N 378.516 4.241 0 40 GIAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1 19528768 OCONYHNIUVYCBJ-RUZDIDTESA-N 392.543 4.297 0 40 GIAB Cc1sc(NC(=O)c2ccccc2OCCN(C)C)nc1-c1ccc(F)cc1 19555622 LLCRTVSKNIIXNW-UHFFFAOYSA-N 399.491 4.450 0 40 GIAB Cc1cc(Cc2ccccc2F)cc(C2CCN(C(=O)[C@H]3CCCO3)CC2)n1 19691694 HBMOQQDRDUBGGH-JOCHJYFZSA-N 382.479 4.005 0 40 GIAB CC(C)CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19708562 SCANDCOJXCVMCE-UHFFFAOYSA-N 397.548 4.023 0 40 GIAB O=C(O)COc1cc(NC(=O)c2ccccc2)ccc1-c1nc2ccccc2o1 20158198 VFVQNENDTCZSRN-UHFFFAOYSA-N 388.379 4.211 0 40 GIAB CSc1ccccc1NC(=O)c1cnc2scc(-c3ccccc3)n2c1=O 20767817 DIEBWIGIPKZJDE-UHFFFAOYSA-N 393.493 4.397 0 40 GIAB CCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 21705132 SYKWIYPNQWYHER-FQEVSTJZSA-N 393.483 4.347 0 40 GIAB Cn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)c2ccccc21 22234174 DNKHOJZOQAFHBY-UHFFFAOYSA-N 384.435 4.370 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)Oc2cccc(OC)c2)cc1OCC 22521680 GYEKZWWLUHVVJQ-HZPDHXFCSA-N 387.476 4.137 0 40 GIAB c1csc(-c2cc(CN3CCN(Cc4nc5ccccc5s4)CC3)no2)c1 22780416 CVFFROCUJFZKKU-UHFFFAOYSA-N 396.541 4.331 0 40 GIAB COc1c(Br)cc(Cl)cc1NCC(=O)N[C@H]1CCCC[C@@H]1C 22812700 TVPLNGYYISIKPI-GWCFXTLKSA-N 389.721 4.218 0 40 GIAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(CN2CCCC2)cc1 24115833 ARSPERMJDCUDPC-UHFFFAOYSA-N 397.569 4.326 0 40 GIAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccccc2F)s1 24716207 VLNZQNTXMROXMW-ZROIWOOFSA-N 391.830 4.483 0 40 GIAB O=C(NCc1csc(-c2ccccc2)n1)c1cc(-c2ccc(F)cc2)[nH]n1 25087892 XUCQDLFZZCZWIM-UHFFFAOYSA-N 378.432 4.269 0 40 GIAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1ccc(Br)cc1 27741210 ULSIMFIOEDHACD-INIZCTEOSA-N 393.350 4.468 0 40 GIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1nc2ccccc2s1 32722692 CIPWLEYXIILCAU-UHFFFAOYSA-N 382.485 4.396 0 40 GIAB Cn1c(C(=O)O[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc2occc21 35315782 MHWAOJSUKVKXID-FQEVSTJZSA-N 380.444 4.118 0 40 GIAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C/c1ccc([N+](=O)[O-])cc1 35647787 BPNFRQZFWDHLEP-VGOFMYFVSA-N 377.784 4.279 0 40 GIAB CCN(C(=O)CN1CCC[C@@H]1c1ccc(OC)c(OC)c1)c1ccccc1C 36395408 QYQZLULFVJZARR-HXUWFJFHSA-N 382.504 4.202 0 40 GIAB Cc1ccc(NC(=O)CC[C@H]2N=C(O)N([C@H](C)c3ccccc3)C2=O)cc1Cl 36589729 WMFRIWNTGDJIOB-RDTXWAMCSA-N 399.878 4.253 0 40 GIAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)cc1 38486535 PVGJEJZFENWCRD-UHFFFAOYSA-N 393.443 4.211 0 40 GIAB COc1ccc(-c2nc(CC(=O)OCc3cccc(F)c3)cs2)cc1OC 39576334 GMXIAQJKMKAFBU-UHFFFAOYSA-N 387.432 4.252 0 40 GIAB Cc1nc(C(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)s3)C2)cs1 42380125 XKPQVGPHSUMRIL-LBPRGKRZSA-N 388.493 4.129 0 40 GIAB COc1cccc(NC(=O)N(Cc2ccsc2)Cc2ccccn2)c1OC 44446215 PPPSRHPSZAYHFT-UHFFFAOYSA-N 383.473 4.395 0 40 GIAB CCOC(=O)Nc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 47947593 CDSOKAHCRMVGBP-UHFFFAOYSA-N 396.491 4.041 0 40 GIAB COc1ccc(C2=CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1 48288109 BGDKEZNDUZZWBT-UHFFFAOYSA-N 395.484 4.055 0 40 GIAB Cc1ccc(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)cc1 49008138 YBCPXSMWRPOFND-UHFFFAOYSA-N 399.853 4.230 0 40 GIAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)c2C)n1 49729913 LICVCQOIPWBBHB-YFZFPPMRSA-N 397.567 4.015 0 40 GIAB C[C@H](NC(=O)[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc2c(c1)OCCCO2 55200601 WYNFMJSSSTVBMX-XWFZLUIHSA-N 381.472 4.193 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1 57316047 HIEYZYMLOFRONL-UHFFFAOYSA-N 399.863 4.076 0 40 GIAB CCOC(=O)/C(=C/c1ccc(CC)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1 57815203 NOUMRSSQOBGXLA-LFIBNONCSA-N 382.485 4.268 0 40 GIAB Cc1cc(NC(=O)C2CCOCC2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 58582597 DVFYTQRYBUUBKA-UHFFFAOYSA-N 387.789 4.218 0 40 GIAB COCCn1ncc2ccc(NC(=O)c3ccc(Cl)c4cccnc34)cc21 61197835 BENONVCCQKLFCG-UHFFFAOYSA-N 380.835 4.137 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)sc2c1)c1cccc(NC(=O)c2cccs2)c1 72307871 RRPSCFGBFFVMCE-UHFFFAOYSA-N 395.465 4.156 0 40 GIAB Cn1cc(CN2CCC[C@@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)cn1 72349990 YBNHBYYVIIZBEF-LJQANCHMSA-N 380.923 4.439 0 40 GIAB O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1c(F)cccc1Cl 77101143 YLGIXXRQHQLLPO-UHFFFAOYSA-N 387.764 4.138 0 40 GIAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N(C[C@H]1CCOC1)c1ccccc1 84549124 WQMPCRYMJGKUFC-OAHLLOKOSA-N 387.863 4.185 0 40 GIAB CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(-c2ccccc2Cl)o1 84721972 LYRSXUZKHSLYJM-IUODEOHRSA-N 392.908 4.030 0 40 GIAB O=C(NCc1ccc(Cl)cc1)NCC(O)(c1cccs1)c1cccs1 90617760 KLFHOJXQTFQJAV-UHFFFAOYSA-N 392.933 4.198 0 40 GIAB O=C(c1ccc2[nH]ccc2c1)N1CCC[C@]2(C[C@H](Oc3ccccc3)CO2)C1 96073639 WVPNSFMSDLDCEX-REWPJTCUSA-N 376.456 4.011 0 40 GIAB CO[C@@](C)(CNC(=O)c1cccc(Br)c1)c1cccc(Cl)c1 96392595 JRQRVZCYRUPTCD-KRWDZBQOSA-N 382.685 4.394 0 40 GIAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@@H]1C[C@H]2CC[C@H]1C2 102193182 VZGWXGYVDFYZFJ-HOSILWTGSA-N 396.516 4.251 0 40 GIAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc2c(c1)OCCO2 102732480 MFRKJYZFRUWTOW-UHFFFAOYSA-N 391.452 4.348 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc(C(C)C)cc1 218963921 PDKXVSAPMZBWEE-UHFFFAOYSA-N 385.489 4.349 0 40 GIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCS[C@@H](c2ccco2)CC1 219451538 JUVUQAIJRPADDC-CQSZACIVSA-N 392.329 4.455 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 222993978 DIMLKXXKCOMDAU-KRWDZBQOSA-N 386.923 4.216 0 40 GIAB COc1ccc(C)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 223470343 GCFMSNUTHRVIMZ-ZHZULCJRSA-N 390.439 4.315 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 223671993 HLVIJFKHSMZDAV-GOSISDBHSA-N 396.531 4.102 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 223702149 IWWVREQYOXAINN-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C)c2)cc1 224037039 HYGQBYSMWAVNKN-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224670408 LIBHUSGWRQYHEP-QGZVFWFLSA-N 386.923 4.410 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 225188264 SKYZKAIQWLACEG-IBGZPJMESA-N 398.522 4.400 0 40 GIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225292997 YNFVGJKGKRONOI-HSZRJFAPSA-N 389.499 4.364 0 40 GIAB O=C(CCc1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1 225348333 WFIDAORXNGEZFQ-UHFFFAOYSA-N 377.315 4.270 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCNC(=S)Nc2cccc(Br)c2)C1 225726909 BRVVBCNCPAKKHJ-KBPBESRZSA-N 384.387 4.104 0 40 GIAB CCCCOc1ccc(NC(=O)C2(OC)CCCCC2)cc1C(=O)OCC 225805273 OTTSWTSUJJXEFP-UHFFFAOYSA-N 377.481 4.330 0 40 GIAB COCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)c(C)n1 225871391 BJHCCJALJNFOSU-UHFFFAOYSA-N 398.503 4.264 0 40 GIAB CC(C)c1ccc(OCC(=O)N2CCC(Oc3ccncc3Cl)CC2)cc1 253472821 PRHWRNSDTIYRDX-UHFFFAOYSA-N 388.895 4.307 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)c1 260762082 GGJOEQZCEKHFEN-ZWKOTPCHSA-N 396.531 4.427 0 40 GIAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1F 408706504 AKAIRKRIVZHDNS-NSHDSACASA-N 381.234 4.433 0 40 GIAB COc1ccc(/C=C2/SC(=O)N(CNc3ccc(C)cc3)C2=O)cc1OC 408727790 RZPJIQFZTLSOEY-WOJGMQOQSA-N 384.457 4.118 0 40 GIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Oc2ccccc2)cc1 408737770 OTGCCKYGXKEMAH-NRFANRHFSA-N 390.439 4.034 0 40 GIAB CCOC(=O)c1nc(=Nc2cccc(Oc3ccnc4ccccc34)c2)cc[nH]1 1639478736 WGLNXWJJDULQLM-UHFFFAOYSA-N 386.411 4.159 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H](c2cccc(-c3cnc4ccc(F)cn34)n2)C1 2037845933 IAAOERVYWUBECT-HNNXBMFYSA-N 380.467 4.288 0 40 GIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 639757 FPIOKCUBUUALOI-UHFFFAOYSA-N 396.679 4.465 0 40 GIAB O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(Br)cc1 820818 BVTLANQLHGGTDS-UHFFFAOYSA-N 388.290 4.338 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1Cl 1059820 FXXOQNFRRAOOHR-UHFFFAOYSA-N 383.864 4.199 0 40 GIAB Nc1nnc(-c2ccc(Cn3c(-c4cncs4)nc4ccccc43)cc2)s1 1080531 GWCBXHBNQVMJSM-UHFFFAOYSA-N 390.497 4.309 0 40 GIAB Clc1ccc(-c2nc3c4cnn(-c5cccc(Cl)c5)c4ncn3n2)cc1 2195942 RFBDUNCLHNSJFJ-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB CCc1cccc(CC)c1-n1c(S)nnc1CNC(=O)c1ccc(C)c(C)c1 2451484 CHDKOZBHERPAHO-UHFFFAOYSA-N 394.544 4.228 0 40 GIAB Cc1ccc(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 2705620 BOMWMQDRQGKELS-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)NC1CCCCC1 2808985 FIMAMQGWQCUNHU-UHFFFAOYSA-N 393.459 4.286 0 40 GIAB CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccccc1OC)NC2 4190752 LBLZBOKXUQSIBQ-HSZRJFAPSA-N 378.472 4.476 0 40 GIAB CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(F)cc2)C1=O 4702404 IAAIIDZPOXXJID-MOSHPQCFSA-N 390.414 4.471 0 40 GIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc(O)c1 5077036 LGQMJLOXHVKSTD-UHFFFAOYSA-N 377.421 4.379 0 40 GIAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)cc(Cl)c1 5360288 DZHLZXQTDOMDFM-VIFPVBQESA-N 378.215 4.054 0 40 GIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 5477783 QZHLJIDMTRGJEY-UHFFFAOYSA-N 390.871 4.314 0 40 GIAB C=C1c2cc3c(cc2CCN1C(=O)c1cc(Cl)nc(Cl)c1)OCCCO3 5484124 GEBNEAVGQKDZEI-UHFFFAOYSA-N 391.254 4.219 0 40 GIAB Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3Oc3ccccc3)n2)cc1 5491862 XCZNDCBOLOHIRQ-UHFFFAOYSA-N 385.427 4.080 0 40 GIAB COc1cccc(CC(=O)Nc2nnc(SCc3ccccc3F)s2)c1 5615232 GGMUSVVEQDCLOA-UHFFFAOYSA-N 389.477 4.159 0 40 GIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)NC(=O)c1ccccc1 5623542 AKWDDYUOZRBBPQ-UHFFFAOYSA-N 387.464 4.074 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 5788784 KADHDZFDTMDTLV-UHFFFAOYSA-N 389.864 4.053 0 40 GIAB O=C(CSc1nc2ccccc2s1)OCc1nnc(-c2ccccc2)o1 5970439 XNBJJIKXOJGKPN-UHFFFAOYSA-N 383.454 4.182 0 40 GIAB O=C1/C(=C\NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1Cl 6191229 JQVXEJRQQZSVOR-JXAWBTAJSA-N 389.842 4.053 0 40 GIAB CCCCC(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 6634980 YJFBWSJBWRDXSG-UHFFFAOYSA-N 387.896 4.077 0 40 GIAB COc1ccccc1[C@@H]1S[C@H](C)C(=O)Nc2c1c(C)nn2-c1ccc(F)cc1 6679169 QLTHGCMUXQYKPH-YJYMSZOUSA-N 397.475 4.492 0 40 GIAB CCc1cc(C(=O)OC)c(NC(=S)NCCc2cccc(Cl)c2)s1 6708479 IXXYZNGUUXVVQX-UHFFFAOYSA-N 382.938 4.280 0 40 GIAB O=C(Nc1cc(Cl)ccc1Cl)c1nn(-c2ccc(Cl)cc2)ccc1=O 6754659 JSDKGZYCBZOPHW-UHFFFAOYSA-N 394.645 4.445 0 40 GIAB CN(Cc1ccccc1F)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 6936682 KPPROVBWDNXAET-UHFFFAOYSA-N 386.430 4.346 0 40 GIAB COc1ccc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 7294758 BCKVQMZTKGNRQV-UHFFFAOYSA-N 382.485 4.335 0 40 GIAB Cc1occc1-c1nnc(SCCCc2nc(-c3ccccc3)no2)n1C 7693323 MJBUQGNMRKDNRL-UHFFFAOYSA-N 381.461 4.158 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)n1cc(C(F)(F)F)cc(Cl)c1=O 7978231 OCYFNUKUMHMHBX-WDEREUQCSA-N 384.785 4.059 0 40 GIAB COc1ccc(CN2C(=O)C3(OCCCO3)c3c(Cl)ccc(Cl)c32)cc1 8046732 FLOXCUOQBWOQGE-UHFFFAOYSA-N 394.254 4.139 0 40 GIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 8395344 ARUMYUWLGIWRSA-YLJYHZDGSA-N 384.520 4.298 0 40 GIAB O=C(O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 8730823 SDKLPZPQNLFMKX-UHFFFAOYSA-N 378.613 4.048 0 40 GIAB COc1cccc2cc(-c3nnc(NC(=O)c4ccc5ncsc5c4)o3)oc12 9167412 CQZGYUQFRVDXMP-UHFFFAOYSA-N 392.396 4.353 0 40 GIAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)cc1 9250901 POAKSNFGDWQYOE-UHFFFAOYSA-N 392.440 4.406 0 40 GIAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccnc2)c(C)c1 9358659 RPNPZVXTCHAHMX-UHFFFAOYSA-N 383.451 4.387 0 40 GIAB Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccc(OC(F)F)cc1 11515273 JIQMMTILEOKQKQ-UHFFFAOYSA-N 375.400 4.045 0 40 GIAB COc1cc2cc(N)c(C3CCN(C(=O)C4CCCCC4)CC3)nc2cc1OC 12230777 XRKLYUKREOSGRO-UHFFFAOYSA-N 397.519 4.121 0 40 GIAB O=C(O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)c1ccc2c3c(cccc13)CC2 12484129 BYRBUCOBPUUCAB-JOCHJYFZSA-N 389.426 4.254 0 40 GIAB CSc1ccc(NC(=O)CN(C)Cc2ccccc2N2CCCCC2)cc1 12555623 BINGQGMTQBLUIZ-UHFFFAOYSA-N 383.561 4.469 0 40 GIAB COc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1Br 12766365 KPGMWJQUCJKBIW-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)N[C@H]1CCOc2ccccc21 12821992 RYMHHKCNCYZVRA-AWEZNQCLSA-N 381.457 4.021 0 40 GIAB C[C@@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(-c2ccccc2)cc1 12863118 ASKVHXMXYZNNSY-MRXNPFEDSA-N 379.481 4.248 0 40 GIAB CC[C@H](C)N(Cc1ccccc1)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 13010702 OFIUVCSHYJUADT-INIZCTEOSA-N 393.462 4.121 0 40 GIAB COc1cccc(-c2nc(C(=O)NC[C@@H](C)c3ccccc3)cs2)c1OC 13020435 IHNQTCKCIAXQRT-CQSZACIVSA-N 382.485 4.361 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 13327903 VZEGPQVJDLBTLX-UHFFFAOYSA-N 390.930 4.135 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1 15586495 OHNBRJMIWKVYEM-UHFFFAOYSA-N 379.685 4.065 0 40 GIAB O=S(=O)(Oc1ccccc1Br)c1ccc(C(F)(F)F)cc1 16086860 CQLKMQONENIXKB-UHFFFAOYSA-N 381.169 4.236 0 40 GIAB Cc1nn(C)c(C)c1/C=C/C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 16180748 QVDMELROBVBKDC-OUKQBFOZSA-N 379.435 4.298 0 40 GIAB Cc1ccc(-c2nnc(CNC(=O)C3(c4ccc(F)cc4)CCCC3)o2)s1 19217886 HMTQNWZQZJEVGZ-UHFFFAOYSA-N 385.464 4.374 0 40 GIAB CC(C)OCCCNc1ncc(-c2cccc(Cl)c2)c(-c2nccn2C)n1 19450423 AVJHSFUWZRSAHP-UHFFFAOYSA-N 385.899 4.425 0 40 GIAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)C2CCCCC2)c1C 19558356 HAOJNDHSTNPDIB-SFHVURJKSA-N 397.523 4.058 0 40 GIAB CCc1cc(C(=O)N2CCO[C@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)on1 19693611 GDUORFPWWHNKSH-FQEVSTJZSA-N 397.862 4.166 0 40 GIAB Cc1ccc(OCCN(C)C)c(NC(=O)c2noc3c2C[C@@H](C(C)(C)C)CC3)c1 19715627 XOXBALSKFCHDEH-INIZCTEOSA-N 399.535 4.327 0 40 GIAB CCOc1ccc(CCC(=O)NCCCc2ccc(OC)cc2)cc1OCC 20044400 MDGUXFDMMGPZAA-UHFFFAOYSA-N 385.504 4.174 0 40 GIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1F 20457037 IWCPAAVBBZEDNM-OAQYLSRUSA-N 385.460 4.211 0 40 GIAB CCOc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccccc1 22075345 PTNYZHKFVXISIL-JOCHJYFZSA-N 377.484 4.488 0 40 GIAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1cccs1 22112429 IFNCWGDCSJDCGC-UHFFFAOYSA-N 396.925 4.295 0 40 GIAB O=C(Nc1cnc2ccccc2c1)C1CCN(c2ccc(-c3ccco3)nn2)CC1 23143403 AHNSAPFQZAFRNK-UHFFFAOYSA-N 399.454 4.140 0 40 GIAB O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccc(Br)cc2)cs1 30448396 QKFYIUIEZXNWFK-UHFFFAOYSA-N 399.269 4.369 0 40 GIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC(O)=Nc2c(-c3ccc(F)cc3)cnn21 32101040 FRKDVLIGGPGQMS-INIZCTEOSA-N 386.333 4.139 0 40 GIAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(F)cc1 32116645 OMKWYAVCJSPQLO-UHFFFAOYSA-N 389.018 4.309 0 40 GIAB COc1ccc(CN(C)C(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)c(OC)c1OC 32193814 BFXJFKNYEPXBHR-RMHUIEEYSA-N 385.460 4.101 0 40 GIAB COc1ccc(N2C[C@@H](C(=O)N[C@@H](c3cccs3)C3CCCC3)CC2=O)cc1 32397755 ZSYAACGEWJKWHL-HRAATJIYSA-N 398.528 4.157 0 40 GIAB CC(C)c1ccc(CCNC(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1 32802436 QDTHPYXJYXIRLV-NRFANRHFSA-N 394.494 4.314 0 40 GIAB C[C@@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1nc2ccccc2[nH]1 32879645 MIBRSVVJTAJDQW-GFCCVEGCSA-N 396.397 4.306 0 40 GIAB Cc1nc(-c2cccc(OC(=O)Cc3csc(-c4cccs4)n3)c2)no1 32912896 JIHMOZNGRGBMDX-UHFFFAOYSA-N 383.454 4.378 0 40 GIAB CCN(C(=O)NC1CCN(Cc2ccccc2)CC1)[C@@H](C)c1cccc(OC)c1 32927857 FVKVIIWERYFTRL-IBGZPJMESA-N 395.547 4.452 0 40 GIAB CCOc1ccc(NC(=O)CSCc2cc(=O)c3cc(C)ccc3[nH]2)cc1 33063996 SFDJVBBDKKCOFL-UHFFFAOYSA-N 382.485 4.107 0 40 GIAB COc1ccc(-c2noc(CCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 35672880 DUBCRJGRRSIGJL-UHFFFAOYSA-N 379.460 4.015 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 40105522 VSBJPJXMAVJOQL-KBXCAEBGSA-N 393.915 4.184 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(Cl)ccc2C)nc(N2CCC(C)CC2)n1 44169240 LEWDFWQZYBHGHO-UHFFFAOYSA-N 388.899 4.001 0 40 GIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccccc1OCc1ccccc1 44902885 SPXJASKGYRWBHP-UHFFFAOYSA-N 383.451 4.381 0 40 GIAB C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1cccc(OCc2ccccn2)c1 48309149 KVCYRZRPRBTWTC-LAUBAEHRSA-N 383.492 4.377 0 40 GIAB O=C(OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(F)cc1 51315334 VGPXTSVCGPWUSH-UHFFFAOYSA-N 382.269 4.131 0 40 GIAB Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)c(Cl)c2)on1 55648548 BGBQQUFMCWPJAY-UHFFFAOYSA-N 375.856 4.293 0 40 GIAB Cc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)c1C 57528203 MECGSSVESJVOHX-UHFFFAOYSA-N 395.890 4.436 0 40 GIAB Cc1nn(C)c2sc(C(=O)Nc3ccc4oc(C(F)(F)F)nc4c3)cc12 58138893 UZVKILAPWNALED-UHFFFAOYSA-N 380.351 4.356 0 40 GIAB O=C(COc1ccc(C(F)(F)F)cc1)NCCCCOc1ccc(F)cc1 59274949 RBXPRWGQHOKVBN-UHFFFAOYSA-N 385.357 4.199 0 40 GIAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 61239788 HXKPPYRFMQPVBY-MRXNPFEDSA-N 391.496 4.131 0 40 GIAB Cc1nn(C(F)F)c(C)c1CC(=O)N1CCCc2cc(C(F)(F)F)ccc21 65545704 DJLWUWRLHNBUKM-UHFFFAOYSA-N 387.352 4.436 0 40 GIAB Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(C(C)C)c(=O)c2[nH]1 67235950 CIANODNPAKSWAT-UHFFFAOYSA-N 398.532 4.468 0 40 GIAB O=C(CCOc1ccccc1)N1CCC[C@@H](c2n[nH]cc2-c2ccccc2)C1 72380405 LPVBBCFOJSAQLO-LJQANCHMSA-N 375.472 4.252 0 40 GIAB CC(=O)c1ccc(NC(=O)NC2[C@@H](C)CN(Cc3ccccc3)C[C@@H]2C)cc1 79107754 ZGKYHSAXRJNYES-IRXDYDNUSA-N 379.504 4.167 0 40 GIAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCO)c1 85430308 YKDJLBIWADLZGG-XMMPIXPASA-N 398.462 4.381 0 40 GIAB Cc1ccc(OCc2nc(Cn3cnc4c(C)cccc4c3=O)cs2)cc1 95959401 CJQCFYNPGHEHPG-UHFFFAOYSA-N 377.469 4.097 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccccc1)[C@@H]2NC(=O)c1ccccc1 100364929 RVXBNSBZNVTNRD-SMOZNVCYSA-N 376.500 4.040 0 40 GIAB CCOCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)ccc1OC 100763546 UYCNYHHGMFQZRM-WOJBJXKFSA-N 399.506 4.385 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 222438786 CUDIBXIIWPDTIY-IBGZPJMESA-N 388.511 4.244 0 40 GIAB COc1cc(CN(C)C(=O)c2ccc(Cl)cc2Cl)cc(OC)c1OC 222943815 FVIBWTLXAXALCW-UHFFFAOYSA-N 384.259 4.291 0 40 GIAB C[C@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)CCC2 223158199 RWUUEUXFXVKYPO-LBPRGKRZSA-N 391.252 4.271 0 40 GIAB Cc1nccn1Cc1ccc(C(=O)NCCOc2cccc3ccccc23)cc1 223577038 OIFQITDAHOODLE-UHFFFAOYSA-N 385.467 4.202 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)Nc2nnc(SC(C)C)s2)CC1 223895761 GYUADPPSYKEKPB-UHFFFAOYSA-N 390.578 4.198 0 40 GIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225526848 UXRKXSMGVFDYQI-AVRDEDQJSA-N 398.522 4.399 0 40 GIAB COC(=O)c1cc(NC(=S)N[C@H](C)COc2ccccc2C)ccc1Cl 225636304 UQLMSDAOFGGAKO-CYBMUJFWSA-N 392.908 4.189 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ccc(C(F)(F)F)cc1O2 225822229 IUEOLXHXYVRTQJ-UHFFFAOYSA-N 385.382 4.440 0 40 GIAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)cc1 225823888 DUCVVXHXHHCCBY-UHFFFAOYSA-N 392.843 4.024 0 40 GIAB Cc1cc(NC(=O)c2cccc(Br)c2)cc(Br)c1O 226242847 MGZSRJXDGSMNLT-UHFFFAOYSA-N 385.055 4.478 0 40 GIAB Cc1nnc(CN2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)s1 362033011 RLFJCGMJSRVSAO-UHFFFAOYSA-N 397.479 4.188 0 40 GIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2F)cc1 408615888 UDOYOTVNJMPKAP-UHFFFAOYSA-N 392.430 4.407 0 40 GIAB CC(C)(C)C1CCC(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 408707619 KZHUBNUKGUPLKR-UQPPLGOBSA-N 376.928 4.414 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3cc(C)cc(C)c3C)o2)cc1 408714282 MXFLFIVNSQUINH-UHFFFAOYSA-N 379.460 4.008 0 40 GIAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409189563 QMONOUASCFZXJL-OVCLIPMQSA-N 395.217 4.234 0 40 GIAB Cc1nc(-c2ccccc2Br)sc1[C@@H](C)N[C@@H](C(=O)O)C1CC1 635015978 JGJYRSRUQFQECO-YMTOWFKASA-N 395.322 4.395 0 40 GIAB C[C@H]1c2cccn2CCN1C(=O)c1cc(Br)cc(N2CCCC2)c1 1629580002 KZQDFHHUOWCXFA-AWEZNQCLSA-N 388.309 4.068 0 40 GIAB O=C(NOCCOc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12 1648687811 CLMNGECIJSISIC-UHFFFAOYSA-N 385.423 4.037 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C)n2CCc2ccccc2)cc1 923700 XTNGJSLYDMELHF-INIZCTEOSA-N 380.517 4.257 0 40 GIAB CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O 3195464 ZJTMZICYQXXWJX-UHFFFAOYSA-N 378.211 4.361 0 40 GIAB CC1CCN(C(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 3234648 DVDWDXRWCBAISQ-UHFFFAOYSA-N 397.315 4.140 0 40 GIAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4ccccc4nc3Cl)C2)cc1 4278756 YLKCEZDDRLMLPK-IBGZPJMESA-N 399.903 4.307 0 40 GIAB CN(C)CCN(C(=O)CSc1ccccc1)c1nc2ccc(F)cc2s1 4585255 IRAPQDMBZVYUPF-UHFFFAOYSA-N 389.521 4.122 0 40 GIAB CCc1cc(C)cc(OCCOc2cccc(/C=C3/SC(=N)NC3=O)c2)c1 4616442 AWXSZRQXIDHTRM-CPNJWEJPSA-N 382.485 4.154 0 40 GIAB O=C(CSc1nc2cccnc2n1Cc1ccccc1)NC1CCCCC1 4852532 RZSOWRAXDVONRQ-UHFFFAOYSA-N 380.517 4.021 0 40 GIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2F)cc1OC 4854292 AMBCFKCYWUFDFS-NRFANRHFSA-N 395.434 4.282 0 40 GIAB O=C(O)c1ccc2ncc(C(=O)O)c(Nc3ccc(Br)cc3)c2c1 5510857 UTEJJUHMAFSRTP-UHFFFAOYSA-N 387.189 4.137 0 40 GIAB CCOc1ccccc1N(CC(=O)c1ccc(OC)cc1)C1=NCCCS1 5949583 YPOVBYLZADSYIQ-UHFFFAOYSA-N 384.501 4.276 0 40 GIAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(=O)[nH]c2ccccc12 6153841 YYJOLJZNMWZQJV-UHFFFAOYSA-N 383.379 4.182 0 40 GIAB Cc1ccc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc(C)o3)CC(C)(C)C2)o1 6278932 UCNPRAMHIOBYTH-OPAMFIHVSA-N 386.492 4.234 0 40 GIAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1 6343996 QQJZGVDGBLDZMU-HSZRJFAPSA-N 391.854 4.347 0 40 GIAB CCCOc1ccccc1NC(=O)c1ccccc1SCC(=O)N1CCCC1 6586724 YMCNSLOPNWNQAZ-UHFFFAOYSA-N 398.528 4.442 0 40 GIAB O=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2 6628113 KNULHHFXHWGJOI-UHFFFAOYSA-N 378.355 4.047 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccccc2C(C)=O)c2ccccc2c1=O 6832401 FUAXFWYRXKANSC-UHFFFAOYSA-N 377.444 4.042 0 40 GIAB C[C@H](NC(=O)COC(=O)/C=C/c1cccs1)c1ccc(Cl)cc1Cl 7554544 GJQGHRFOOYCDMK-ZRQQLDRUSA-N 384.284 4.489 0 40 GIAB O=C(O)COc1cccc(NC(=O)CSCc2cccc3ccccc23)c1 8906907 UJJCWIKJOZMAAT-UHFFFAOYSA-N 381.453 4.175 0 40 GIAB CCCCc1ccc(C(=O)N(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 10761283 VAPIRXBVDPYRNL-UHFFFAOYSA-N 395.503 4.088 0 40 GIAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 11116925 ONIOOIFYQOKSMF-WOJBJXKFSA-N 397.475 4.342 0 40 GIAB CCc1n[nH]c(S[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)n1 11711653 MKOWIGUCQKKNHE-GOSISDBHSA-N 382.489 4.156 0 40 GIAB Cc1cc(NC(=O)C2CCCC2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442313 WSDKSGYGMMPUMJ-UHFFFAOYSA-N 396.472 4.162 0 40 GIAB Cn1ccnc1[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1cccc(F)c1 12507735 QCDNIFIPUZNASI-GOSISDBHSA-N 392.261 4.314 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ncccc3C)cc2)c1 12557252 UILKCRBCGVFQSL-UHFFFAOYSA-N 395.484 4.060 0 40 GIAB O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Oc2ccccc2)cc1 12927305 USADQIVEZNHZEY-UHFFFAOYSA-N 393.468 4.465 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1cc(Cl)c(OC)c(OC)c1)O[C@H](C)C2 12978470 JHQRQPVKJDFFAN-LLVKDONJSA-N 391.851 4.332 0 40 GIAB CCOc1cc(C(=O)Nc2cc(C(=O)O)ccc2C)cc(OCC)c1OCC 13169629 AVUAAQGEGCLIPK-UHFFFAOYSA-N 387.432 4.142 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccc(F)c1 13956253 NKVKTIYBBLEJIS-UHFFFAOYSA-N 394.834 4.145 0 40 GIAB O=S(=O)(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cccs1 14234540 HPBZGLLHIOSVBK-UHFFFAOYSA-N 388.301 4.101 0 40 GIAB CCc1cccc(OCC(=O)NCCc2ccc(-c3csc(C)n3)cc2)c1 14673418 RZRVRIRKXKMRIS-UHFFFAOYSA-N 380.513 4.419 0 40 GIAB O=c1oc2ccccc2cc1-c1csc(SCc2cn3cccnc3n2)n1 16525696 FNJPIHRYMJIYCX-UHFFFAOYSA-N 392.465 4.252 0 40 GIAB CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 16967693 DXRIBGSQHFOUDF-SFHVURJKSA-N 379.460 4.241 0 40 GIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1 17077900 YCIHJVYMIMUKCA-UHFFFAOYSA-N 381.270 4.332 0 40 GIAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 18235897 LZAHCRUAXLBZPR-MRXNPFEDSA-N 378.234 4.385 0 40 GIAB CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)CC)C1 19498620 XHFRCSKXCRNFFS-QFIPXVFZSA-N 384.545 4.113 0 40 GIAB COc1ccc(C2(C(=O)NCC3(c4ccccc4Cl)CC3)CCOCC2)cc1 19661463 CKEQGZHJMABMGC-UHFFFAOYSA-N 399.918 4.245 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)c(Cl)c1 20492596 CNPNAHZDJQRTRJ-GOSISDBHSA-N 391.851 4.321 0 40 GIAB CC[C@H](C)Oc1cccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)c1 20528838 QHBDJQYTTJQQKR-ZDUSSCGKSA-N 393.472 4.282 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3cc(Cl)cn3C)cs2)c1OC 22003219 GUXNPGVXUGFRAV-UHFFFAOYSA-N 392.864 4.176 0 40 GIAB COc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1C 27664345 KZFYRHAYYHDTCG-UHFFFAOYSA-N 381.432 4.195 0 40 GIAB O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(F)cc1 28573802 GXBHIXGWMSMWPR-UHFFFAOYSA-N 392.203 4.224 0 40 GIAB Cc1ccc2nc(CSc3nnc(C[C@H](C)c4ccccc4)o3)cc(=O)n2c1 28867681 UOGGRSOBTSTFEW-HNNXBMFYSA-N 392.484 4.024 0 40 GIAB O=C(CCCc1nc(-c2cccs2)no1)NCc1nc2ccccc2s1 32475471 ZSCDKGAHMWBYMM-UHFFFAOYSA-N 384.486 4.047 0 40 GIAB CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)cc1 32491649 GWENXIWQOQEZIA-SFHVURJKSA-N 382.460 4.091 0 40 GIAB O=C(Nc1ccc(Oc2cnccn2)cc1)c1ccc(F)cc1Br 32930820 YPHGDKQRHOHUIJ-UHFFFAOYSA-N 388.196 4.423 0 40 GIAB COCCN(Cc1cc2cc(OC)ccc2nc1Cl)C(=O)c1ccccc1 35290183 KFBVWDQKWUWXRR-UHFFFAOYSA-N 384.863 4.186 0 40 GIAB COc1cccc(/C=C/C(=O)NCCCCc2ccccc2)c1OC(F)F 36626672 FVTVBCIZPZBFEE-BUHFOSPRSA-N 375.415 4.449 0 40 GIAB CC(C)c1c(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)cnn1-c1ccccn1 40113038 WOQUQRSEDBWFBE-HNNXBMFYSA-N 382.895 4.405 0 40 GIAB CCOc1cccc2c1OCC(C(=O)Nc1cccc(NC(=O)NC(C)C)c1)=C2 40133630 RWQYZSSVPSESJE-UHFFFAOYSA-N 395.459 4.030 0 40 GIAB C[C@H]1C[C@H](C)CN(CCCCNS(=O)(=O)c2cccc(Cl)c2Cl)C1 40157101 QADIBGOPSADQQB-KBPBESRZSA-N 393.380 4.030 0 40 GIAB Cc1c(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c2ccccc2n1C 40288341 AROHTRROTLHIJJ-UHFFFAOYSA-N 391.858 4.247 0 40 GIAB Cc1cccc(/C=C/c2ccnc3nc(N4CCc5ccccc5C4)[nH]c(=O)c23)c1 40388518 WKSNPOCPQWAGKM-MDZDMXLPSA-N 394.478 4.360 0 40 GIAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(Oc2ccccc2)nc1 44411962 QMEJHFRXLRXHME-UHFFFAOYSA-N 388.423 4.254 0 40 GIAB CC(C)c1noc(CCCC(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)n1 48235974 QAGJFVNLQILTNE-UHFFFAOYSA-N 384.411 4.481 0 40 GIAB O=C(COC(=O)c1ccc(F)c(Cl)c1)Nc1ccccc1C(F)(F)F 51354007 IYZXMETZCXUTEN-UHFFFAOYSA-N 375.705 4.293 0 40 GIAB O=C(NCCc1ccn(-c2ccccc2)n1)c1ccc(COc2ccccc2)o1 58179865 MAEVIAVBYWOKRN-UHFFFAOYSA-N 387.439 4.017 0 40 GIAB O=C(Nc1ccc2c(c1)OCCCO2)N1CCC(OCc2ccccc2)CC1 58394266 ACRBSKGYXIMVLW-UHFFFAOYSA-N 382.460 4.061 0 40 GIAB C[C@H]1CN(c2ccccc2NC(=O)c2csc(-c3ccccn3)n2)C[C@H](C)O1 61621872 RSXIVDWZGRXWSY-GJZGRUSLSA-N 394.500 4.071 0 40 GIAB Cc1cc(N2CCOCC2)ncc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72219430 FHNUYLVAHZRSMV-NRFANRHFSA-N 395.503 4.090 0 40 GIAB C[C@H](CN1CCC[C@H]([C@H](NC(=O)C2CC2)c2ccccn2)C1)c1ccccc1 72398557 BIKSJRSBRCTGDK-JZWVFAODSA-N 377.532 4.165 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@H](CNCc2ccccc2Br)C1 89212682 GFWQQYWGRLOOQZ-AWEZNQCLSA-N 383.330 4.186 0 40 GIAB CC1(C)[C@@H](c2ccccc2)[C@H]1CNC(=O)CC[C@@H]1Cc2ccccc2NC1=O 89917386 TWTGESNHZIMTMR-KNKQGSTJSA-N 376.500 4.134 0 40 GIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2F)S1 96117184 ZRPUKCOFTWGUIW-MLGOLLRUSA-N 375.469 4.332 0 40 GIAB CCc1noc(-c2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)cc2)n1 96346517 PWHXFOXDSYKWSM-UHFFFAOYSA-N 390.399 4.215 0 40 GIAB C/C(=C\C(=O)OC[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1cccc(Cl)c1 98052897 XUGJZYMKDLSLHW-XYSGSMRZSA-N 397.902 4.378 0 40 GIAB CCOC(=O)c1s/c(=N\C(=O)c2cccc(Oc3ccccc3)c2)n(C)c1C 100837610 AJMZWMYPIVJFIT-DQRAZIAOSA-N 396.468 4.105 0 40 GIAB CN(C(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)C1CCCCC1 101354200 ITKJQEVCYFPUEF-UHFFFAOYSA-N 389.499 4.335 0 40 GIAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@H]1C[C@H]2CC[C@H]1C2 102193200 VZGWXGYVDFYZFJ-RZLSGREXSA-N 396.516 4.251 0 40 GIAB COc1cc(CNC2CC(C)(C)NC(C)(C)C2)ccc1OCc1ccncc1 103341006 XCVGZGNMWBXJSJ-UHFFFAOYSA-N 383.536 4.068 0 40 GIAB CCOC(=O)c1cn(Cc2cccc(F)c2)c2cc(Cl)c(F)cc2c1=O 199805496 OMVKWQXUCPVYKL-UHFFFAOYSA-N 377.774 4.158 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2)o1 216036517 DARWXWUDHGZRDD-UHFFFAOYSA-N 389.864 4.438 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1C(=O)NCC(C)C 222984333 KYVRXWIIBIPBFC-OAQYLSRUSA-N 382.504 4.485 0 40 GIAB Cc1nc(NC(=S)NC2CCCC2)c(Br)cc1Br 224033239 XFGOIQMNCPGGKN-UHFFFAOYSA-N 393.148 4.144 0 40 GIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CC 224197459 XTFCXVZTOYUBMC-FQEVSTJZSA-N 386.923 4.216 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224253589 NMVRXVJGLMCUSM-QFIPXVFZSA-N 396.531 4.098 0 40 GIAB CCC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224867014 JXMOEHQHVLENKR-HSZRJFAPSA-N 392.543 4.404 0 40 GIAB CC(C)CCN1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225473828 YLJAVLDWMMMADN-UHFFFAOYSA-N 399.604 4.031 0 40 GIAB biogenic,in-vitro Cc1ccc(OCCNC(=S)Nc2ccc(Br)cc2F)cc1 225562527 LOOZSCOSAKUIFK-UHFFFAOYSA-N 383.286 4.262 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OC)CCC(C)CC2)ccc1OCC(C)C 225810786 LXUHWYSDRDTZPK-UHFFFAOYSA-N 391.508 4.432 0 40 GIAB CCCO[C@@]1(C(=O)Nc2ccc(OCCOCC)nc2C)CCC[C@@H](C)C1 225911272 ZUMMCVKIZARTTB-IERDGZPVSA-N 378.513 4.119 0 40 GIAB O=C(c1nccc2ccccc12)N1C[C@H]2[C@@H](Oc3cccc(F)c3)CC[C@H]2C1 257240902 HVQVLJWUSQOTNZ-DQLDELGASA-N 376.431 4.304 0 40 GIAB Cc1nc(C(=O)N2CC[C@@H]3[C@H]2CCCCCN3C(=O)OC(C)(C)C)c(C)s1 257303241 SGJCUINQNKNNGC-HZPDHXFCSA-N 393.553 4.154 0 40 GIAB CC(C)n1ccnc1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1 257315629 VCEZRJHZNVTPML-GHTZIAJQSA-N 381.520 4.215 0 40 GIAB Cc1cc(CNC(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)ccc1F 542983260 UAEGVMHHCBLXEB-GOSISDBHSA-N 396.384 4.436 0 40 GIAB CC(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1 585261793 LPWIFBURNGQIIB-DEOSSOPVSA-N 398.506 4.251 0 40 GIAB Cc1nc2cc(C(=O)N[C@@H](C)[C@@H]3CCCCO3)ccc2n1Cc1ccsc1 682674530 IZCVLTBRAGGYAB-XOBRGWDASA-N 383.517 4.142 0 40 GIAB O=C(N1CCCN([C@H]2CCSC2)CC1)C1(c2ccc(Cl)cc2)CCCC1 1565523305 LHSFWHYFRHIRRM-IBGZPJMESA-N 392.996 4.192 0 40 GIAB Cc1noc(C)c1CCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1 1615157932 ORNIHRMFNVUWES-UTKZUKDTSA-N 399.510 4.269 0 40 GIAB CN(C)C(=O)C1(Nc2cccc(F)c2)CCN(Cc2cccc(Cl)c2)CC1 2055771913 IMEVJNHDVYIXHU-UHFFFAOYSA-N 389.902 4.014 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)ccc(C)c23)c1 877595 OIUFDWGLTKTEBE-UHFFFAOYSA-N 391.500 4.471 0 40 GIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1ccc(O)cc1 886722 QHNGUWIHTAKWLD-AWEZNQCLSA-N 382.489 4.098 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)OC(C)C)n2-c2ccccc2)cc1 888370 ZJJSWSFPBKDHGO-UHFFFAOYSA-N 397.500 4.198 0 40 GIAB C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cn1 2618209 FHWYOICGDXFWLI-BWNDKRECSA-N 398.768 4.337 0 40 GIAB Brc1ccccc1[C@H]1N=C2c3c(sc4c3CCCC4)N=CN2N1 2622254 BBOIYYDBBKYCOT-HNNXBMFYSA-N 387.306 4.328 0 40 GIAB O=C(COc1ncnc2ccc(Br)cc12)c1c[nH]c2ccccc12 2662153 AIAQLJHWGHMDJH-UHFFFAOYSA-N 382.217 4.135 0 40 GIAB Cc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2N)cc1 3272225 ULYOFAWTMKXSAN-UHFFFAOYSA-N 379.514 4.383 0 40 GIAB COc1cc(C(=O)N(C)Cc2ccc(Cl)cc2Cl)cc(OC)c1OC 3413742 LIVRLBDLXGROQC-UHFFFAOYSA-N 384.259 4.291 0 40 GIAB CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1 3425879 YYHGIHQHAIBJAQ-UHFFFAOYSA-N 392.677 4.062 0 40 GIAB COc1ccc(-c2nc(NC(=O)COc3ccc(C(C)=O)cc3)sc2C)cc1 3554277 QXECCALJTIPDCE-UHFFFAOYSA-N 396.468 4.347 0 40 GIAB CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@H](C)[C@H](C)C1 4066644 GHGDIPMJXPPXDP-XGNBGGDFSA-N 386.492 4.081 0 40 GIAB CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc(C)cc3)nn2)c1 4356094 ZXTYFXSXKROEFV-UHFFFAOYSA-N 377.469 4.385 0 40 GIAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-n1cccc1 4518622 LBBYOQBSBDKGEV-UHFFFAOYSA-N 389.484 4.097 0 40 GIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(Cl)cn3)s2)c1 4838053 OSKFJDZZBZZHMR-UHFFFAOYSA-N 391.909 4.369 0 40 GIAB O=C(COC(=O)c1cc2c(s1)CCCCCC2)Nc1cccnc1Cl 5302089 UUNDGOWXPSJDMN-UHFFFAOYSA-N 378.881 4.251 0 40 GIAB CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCCOCCOCCOCCO2 5379807 GAYXBCYMVBNDOW-UHFFFAOYSA-N 380.525 4.103 0 40 GIAB CCc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@](O)(C(F)(F)F)C2)cc1 5477283 LEJXRMAFJABTEH-GOSISDBHSA-N 396.796 4.404 0 40 GIAB Cc1cc(C)c(OCC(=O)OCC(=O)c2ccc(Br)cc2)c(C)c1 5534678 BVAAMVXBEUGNER-UHFFFAOYSA-N 391.261 4.179 0 40 GIAB CC1(C)OP23(NC(=O)O[C@@]2(C(F)(F)F)c2ccccc2O3)OC1(C)C 5734309 BUFOWDAGBMNHFW-AWEZNQCLSA-N 379.271 4.351 0 40 GIAB Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1F 6223877 UEJGSNNQASYPMD-UHFFFAOYSA-N 394.834 4.145 0 40 GIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1ccc(F)cc1Cl 6322586 WGELJIRYHRSZDZ-OMCISZLKSA-N 391.807 4.444 0 40 GIAB CCc1ccc(/C=C/C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)s1 6660239 APYPMOOKEOUEPB-MDZDMXLPSA-N 395.513 4.437 0 40 GIAB CCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 6940873 LJNAZODSSFGGCS-UHFFFAOYSA-N 381.885 4.062 0 40 GIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 7070917 ZRVBMLSPVFNGKF-GPLLRDDGSA-N 385.441 4.325 0 40 GIAB O=C(NCc1cccnc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 7365791 CZNWQMIZCIWFIZ-UHFFFAOYSA-N 389.842 4.154 0 40 GIAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 7538130 SUSAIYCXQXYJER-CQSZACIVSA-N 394.500 4.273 0 40 GIAB CN1CCCN(C(=O)c2cc3c(s2)CCCC3)c2nc3ccccc3nc21 8061637 ATKUERFJUVKIFW-UHFFFAOYSA-N 378.501 4.057 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CCC(c2nc3ccccc3s2)CC1 8086402 GKYNQKROZBSIHY-UHFFFAOYSA-N 390.464 4.423 0 40 GIAB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccc(Cl)cc2)NC(=S)N1 8369910 GIJVTINGUQKYJF-SFHVURJKSA-N 385.920 4.388 0 40 GIAB COc1ccc(Cl)cc1-c1nnc2sc(-c3ccc(F)cc3F)nn12 8992306 XYFCWMOYNISQDQ-UHFFFAOYSA-N 378.791 4.460 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3F)c2)cc1 10315164 YSNHKMXKWLHSNE-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CC=C(c2ccccc2)CC1 11660423 QTRLKOCXAAGACF-UHFFFAOYSA-N 388.515 4.142 0 40 GIAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCc2sccc2C1 12216332 DXMQFIZARHEAGZ-UHFFFAOYSA-N 389.480 4.173 0 40 GIAB O=S(=O)(NCc1ccccc1)c1ccc(Br)c2ccccc12 12290935 ZOPVLQSXAJYXDP-UHFFFAOYSA-N 376.275 4.081 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)c1 12364926 KDZYZNLVBCSEBA-UHFFFAOYSA-N 396.487 4.281 0 40 GIAB COC(=O)c1ccccc1NC(=O)CN[C@H](C)c1ccc(Cl)c(Cl)c1 12595966 HEPQNPXZZGUDQZ-LLVKDONJSA-N 381.259 4.069 0 40 GIAB COc1ccc(-c2noc(CCC(=O)N[C@H](C)CCCC(C)C)n2)cc1OC 12764878 VADNGGMFKWKXCJ-OAHLLOKOSA-N 389.496 4.017 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N=c3[nH]c4ccccc4[nH]3)cc12 12950666 IMIDBRLHIWOTFU-UHFFFAOYSA-N 387.468 4.005 0 40 GIAB Cc1ccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)cc1 13020598 BEDGFTGIYMSYEX-UHFFFAOYSA-N 396.434 4.002 0 40 GIAB CCC(CC)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13944499 LMNMTLZHHHRXDH-OAHLLOKOSA-N 386.521 4.050 0 40 GIAB Cc1nn2c(=O)cc(CSc3nc4ccccc4o3)[nH]c2c1-c1ccccc1 14163577 HONYBWTZKZIVNR-UHFFFAOYSA-N 388.452 4.432 0 40 GIAB O=C(CN[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(O)cc1 15517318 SRLDSFHVHBKJOE-NRFANRHFSA-N 398.409 4.311 0 40 GIAB COc1ccc(-c2nnc(COC(=O)CC34CC5CC(CC(C5)C3)C4)o2)cc1 18264613 PWLZWYYMNQSESM-UHFFFAOYSA-N 382.460 4.395 0 40 GIAB COc1ccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccccc4Cl)C[C@H]32)cc1 19019526 MPKDBXRMSPOUMV-FUDKSRODSA-N 398.934 4.185 0 40 GIAB C[C@@H](C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)n1ccnc1 19080728 DQXBLXCPGQJBOA-NSHDSACASA-N 380.395 4.149 0 40 GIAB CCC(CC)C(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1 19500106 CHLQHOFKKYLVPF-JKSUJKDBSA-N 386.462 4.154 0 40 GIAB Clc1ccccc1CN1CCN(Cc2ccc(Br)cc2)CC1 19900169 NHUZATBMEAQUNZ-UHFFFAOYSA-N 379.729 4.420 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](C)Oc2ccccc2CC)cc1OC 20487602 FQJKYHHXMZMTHR-QGZVFWFLSA-N 385.504 4.173 0 40 GIAB COc1cccc(-c2nc(COC(=O)c3cc4ccccc4c(=O)[nH]3)cs2)c1 21591391 DDQSBGZSKGUGFQ-UHFFFAOYSA-N 392.436 4.017 0 40 GIAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1-c1ccccc1 21822223 FEXQYNVUMVIVGE-UHFFFAOYSA-N 385.511 4.110 0 40 GIAB O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(F)cc1 22608656 QPSIZCXUGCYFDM-DFBITEFZSA-N 396.443 4.447 0 40 GIAB O=C(CCCc1nc2ccccc2s1)N1CCN(Cc2cccs2)CC1 23736176 ZXTDLGYKXQSXPQ-UHFFFAOYSA-N 385.558 4.025 0 40 GIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 25176196 VHIPWCTZJQWYSC-QAPCUYQASA-N 387.911 4.163 0 40 GIAB O=C(OCc1ncc(-c2ccccc2)o1)c1cccc(OC[C@H]2CCCO2)c1 26444257 PIUGKNMKYHMWGB-LJQANCHMSA-N 379.412 4.256 0 40 GIAB Cc1cccc(C)c1NC(=O)COC(=O)c1cccc2c3c([nH]c12)CCCC3 27734105 LVOCIAFDFWRHTO-UHFFFAOYSA-N 376.456 4.459 0 40 GIAB O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCC[C@H]1c1ccncc1 28941214 DASGOPYIHDCECV-SFHVURJKSA-N 397.276 4.007 0 40 GIAB COc1ccccc1-c1cc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)no1 31121050 WPTOYQJGMDJVEG-UHFFFAOYSA-N 386.411 4.368 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@H](C)Sc1nc(NC2CC2)c2ccccc2n1 32624096 AWYFSOGIPVWKCX-HOCLYGCPSA-N 384.549 4.476 0 40 GIAB Cc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1 32754120 ZIBPHTXAKUFQJM-NRFANRHFSA-N 376.504 4.259 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)c1cnn2c(-c3cccs3)ccnc12 32826271 LTVQCJNBHHXMIA-CYBMUJFWSA-N 380.448 4.430 0 40 GIAB CCc1noc(-c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1 33012635 GIBMCDBUDKMBMK-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC[C@H](c1ccco1)N1CCCCC1 39979597 MIMUTVNMHSRQOW-JOCHJYFZSA-N 378.520 4.399 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)o1 42103207 PWEUCOJAHZWROZ-ZWNOBZJWSA-N 377.370 4.029 0 40 GIAB CC(C)CN1CCC(NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)CC1 45462989 CEMWRQUXIQVKFW-UHFFFAOYSA-N 397.485 4.500 0 40 GIAB CCCOc1ccc(OCC(=O)Nc2ccc(Oc3cnccn3)cc2)cc1 46721219 KCVZCSZQSFLRNK-UHFFFAOYSA-N 379.416 4.075 0 40 GIAB O=C(Cc1cccc2ccccc12)NCc1cccc(NC(=O)c2ccncc2)c1 55986573 QKVVFYNZGJVACC-UHFFFAOYSA-N 395.462 4.346 0 40 GIAB CCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@@H]1C[C@H]1C)c1ccccc1 60880872 DWDALLUMPVYJHC-VQIMIIECSA-N 397.494 4.067 0 40 GIAB Cc1occc1-c1nn2c(Cc3ccc(OC(F)(F)F)cc3)nnc2s1 61719130 UXEISPVBWUAQHR-UHFFFAOYSA-N 380.351 4.244 0 40 GIAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccccc4)cnc23)cc1 64667524 BQGKQUNUPKCCNV-UHFFFAOYSA-N 375.453 4.072 0 40 GIAB C[C@@H](OCCCNC(=O)N1CCO[C@@H](c2ccccc2F)C1)c1ccccc1 67041780 BSIYEXASUITJHS-DYESRHJHSA-N 386.467 4.077 0 40 GIAB O=C(NCc1cccs1)NCC1CCN(c2nc3ccccc3s2)CC1 70931886 DHBYHHJYVULIGX-UHFFFAOYSA-N 386.546 4.074 0 40 GIAB N[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(Br)cc1 72227791 PTOCXHUOOLZTDU-KBPBESRZSA-N 386.076 4.171 0 40 GIAB Cc1c(NCC(=O)Nc2cc(Cl)ccc2Cl)cccc1N1CCOC1=O 72303886 OGDAFIHZELNKRN-UHFFFAOYSA-N 394.258 4.309 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CC[C@]2(O)CCCC[C@H]2C1 80332429 WRSHZXRNROUPBB-MGPUTAFESA-N 390.936 4.160 0 40 GIAB O=C(CSc1nc2ccc(C(F)(F)F)cc2[nH]1)N1CCc2ccccc2C1 84581998 UTASJPIZGVCGLX-UHFFFAOYSA-N 391.418 4.259 0 40 GIAB CCc1ccc(NC(=O)c2nc3c(s2)CCCN3c2ccc(C)nn2)cc1 96062698 FTLKEWQADWQMBH-UHFFFAOYSA-N 379.489 4.141 0 40 GIAB Cc1nc(C(=O)NCCCc2nc3ccccc3[nH]2)c(Cc2ccccc2)s1 96118538 UTHLMQFPOPELEF-UHFFFAOYSA-N 390.512 4.281 0 40 GIAB O=C1CS/C(=N/N=C/c2ccc(Cl)cc2)N1/N=C/c1ccc(Cl)cc1 100402081 HHJBBZVEZUPRHM-JGMQIWQESA-N 391.283 4.293 0 40 GIAB COc1ccc2c(c1Oc1ccccc1)[C@@]13CCN(C)[C@@H](C2)[C@@H]1CCC(=O)C3 163790276 GUMLCSIEVNHVBR-MZLICYQSSA-N 377.484 4.355 0 40 GIAB biogenic,in-vitro CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223128551 UQAWZTKRXWYTQW-QZTJIDSGSA-N 384.495 4.009 0 40 GIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223405436 NQSBVKRFGJCISJ-HXUWFJFHSA-N 384.495 4.090 0 40 GIAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223455890 BSQHOSNKHBMXKZ-VQTJNVASSA-N 391.544 4.206 0 40 GIAB CC(C)(C)c1ccccc1OCCNS(=O)(=O)c1ccc2ccccc2c1 223692273 RLKAXARKUMLQEH-UHFFFAOYSA-N 383.513 4.495 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N[C@@H](C)COc1ccc(OC)cc1 225030433 UJBOQQVWONFVME-SBUREZEXSA-N 397.515 4.315 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 225493437 GXZFJFNLCYBCFW-DENIHFKCSA-N 380.532 4.260 0 40 GIAB COC(=O)c1cccc(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1C 225703806 YTOFOKQWRXUCKV-IBGZPJMESA-N 384.501 4.154 0 40 GIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Cl)c1 226351532 DJYZZGLLNZJSHK-UHFFFAOYSA-N 380.853 4.157 0 40 GIAB COc1cccc2cc(C(=O)N3CC[C@H](c4noc(-c5cccs5)n4)C3)oc12 244950783 FLMDMSKWOWTDQH-ZDUSSCGKSA-N 395.440 4.183 0 40 GIAB Cc1cc(O)cc([C@H]2CCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1 257286549 PLZPHJYMDWCKBA-HNNXBMFYSA-N 378.428 4.043 0 40 GIAB O=C(N1CCC[C@H](Cc2cccnc2)C1)C1(Cc2ccccc2F)CCOCC1 257317934 VLTYQNORJBPRAG-HXUWFJFHSA-N 396.506 4.041 0 40 GIAB O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc(F)cc1 408907794 SBZXEGLKMQHKPK-UHFFFAOYSA-N 394.320 4.344 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 409249257 SUMSJGIYDFHGKL-XDHOZWIPSA-N 376.387 4.487 0 40 GIAB Cc1cc(=O)c(C(=O)N(c2ccc(Cl)cc2)C(C)C)nn1-c1ccccc1 509164017 FRTUBQIMSKXUMX-UHFFFAOYSA-N 381.863 4.250 0 40 GIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CC[C@@H](c2nccn2C)C1 578202331 FOMIBVZSVBLXCO-QZTJIDSGSA-N 390.487 4.029 0 40 GIAB Cc1ccccc1C[C@H](NCc1ccc(CN2CCC(O)CC2)cc1)C1CC1 585081413 BFABDYLEKDUVMK-VWLOTQADSA-N 378.560 4.063 0 40 GIAB Cc1cc(C)c(CCNC(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)c(C)c1 1127432434 ZMDHBXHAEZXOPI-LJQANCHMSA-N 388.870 4.256 0 40 GIAB CC(C)(C)OC(=O)N1CCOC[C@@H]1C(F)(F)c1cc(Cl)nc(Cl)c1 1857794052 CMQLGODDTCQVLC-SNVBAGLBSA-N 383.222 4.116 0 40 GIAB COc1ccc(NC2=C(Cl)C(=O)N(c3cccc4ccccc34)C2=O)cc1 951848 BUPCOBVZZJWODU-UHFFFAOYSA-N 378.815 4.284 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C)c1CC 997920 RKFPHPGCNIPEFY-UHFFFAOYSA-N 381.881 4.467 0 40 GIAB CCN(CC)CCCNc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1608586 INFISQOPSVAWSA-UHFFFAOYSA-N 393.539 4.111 0 40 GIAB Cn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 2641263 QJGFHXIXHLFGEE-UHFFFAOYSA-N 383.864 4.478 0 40 GIAB CCSc1nnc(CSc2nc(C)cc(C)n2)n1CCc1ccccc1 2706254 LDMSGJBSUPBPIS-UHFFFAOYSA-N 385.562 4.332 0 40 GIAB Cc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1C 2919615 VOZLONXOFFUSDO-SJORKVTESA-N 384.281 4.199 0 40 GIAB Cc1n[nH]c2c1[C@H](c1ccccc1F)N(c1ccc(Br)cc1)C2=O 4625142 OJPWXNABSDLERE-KRWDZBQOSA-N 386.224 4.370 0 40 GIAB CCOC(=O)C[C@H](NC(=O)COc1ccc(CC)cc1)c1ccccc1Cl 4653380 ABZVLZGLUNUJRF-IBGZPJMESA-N 389.879 4.092 0 40 GIAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 4784315 OOSTWNDNNKUQQE-AREMUKBSSA-N 399.490 4.435 0 40 GIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccs1 4985318 JEWQHNXXDUHNGD-AWEZNQCLSA-N 398.557 4.235 0 40 GIAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccco1 4993979 GGVZGOPSFHFZNC-UHFFFAOYSA-N 395.465 4.389 0 40 GIAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(F)c2)c1 5205226 IZMDUJLPGSYTJZ-FQEVSTJZSA-N 386.382 4.385 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5602133 CREATWPNHZGQHS-HZPDHXFCSA-N 385.847 4.401 0 40 GIAB CC(C)(C)OC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 5801967 AFDMKIHYCKYVLC-UHFFFAOYSA-N 376.865 4.120 0 40 GIAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4ccccc4Cl)C3=O)ccc2c1 6578686 ZNMNEDFMWZTLLK-JOCHJYFZSA-N 394.858 4.469 0 40 GIAB O=C(Nc1ccccc1C(=O)NC1CC1)c1ccccc1COc1ccccc1 6647776 YJNXNWDNFNKJOT-UHFFFAOYSA-N 386.451 4.410 0 40 GIAB CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3Cl)c2)CC1 6680677 HBKKJEWEQTZQCF-UHFFFAOYSA-N 398.937 4.074 0 40 GIAB O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 6890021 YVXHIRJMCQUHAI-UHFFFAOYSA-N 393.896 4.159 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 7129498 LTQVQVMCXILTMT-VXGBXAGGSA-N 379.551 4.176 0 40 GIAB C[C@H](NC(=O)CSc1nncn1-c1ccccc1)c1ccc2c(c1)CCCC2 7371026 ILHSNKRSIBYPLB-INIZCTEOSA-N 392.528 4.116 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 7428235 WIUCRDUXPKFHQR-UHFFFAOYSA-N 377.771 4.362 0 40 GIAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccccc2F)o1 7610287 SLTNXUATWFEVIB-UHFFFAOYSA-N 393.827 4.269 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)o2)cc1 7734620 RYRWYPXUPLIJFV-CQSZACIVSA-N 391.423 4.411 0 40 GIAB O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8343827 XUGNPECGXOUGFG-QFIPXVFZSA-N 389.426 4.252 0 40 GIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nncn2-c2ccccc2)cc1 8457576 QLPAKUNGBDORDM-OAHLLOKOSA-N 394.500 4.225 0 40 GIAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 9060460 LTRGPKBLFZQJAP-FQEVSTJZSA-N 377.469 4.242 0 40 GIAB CC[C@@H](C)n1cc(C(=O)c2ccccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 10025047 LBWORRRDOIXMMN-CQSZACIVSA-N 387.439 4.299 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCCCC3)c2C)cc1 10314639 XWHSJPDVRJYSFN-UHFFFAOYSA-N 386.517 4.167 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11074592 RJYZEBSKDUBQAJ-UHFFFAOYSA-N 388.467 4.238 0 40 GIAB CCn1ncc2c(C(=O)NCc3ccc(F)cc3)cc(-c3cccs3)nc21 11470875 YMXQPSZHLHPNJQ-UHFFFAOYSA-N 380.448 4.249 0 40 GIAB OC1(Cn2c(C(F)(F)F)cc3cccnc32)CCN(Cc2ccsc2)CC1 12132423 RFDJVTURLDKOEP-UHFFFAOYSA-N 395.450 4.144 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccc2c(c1)OCCO2 12785892 NJUZZUSNVGYSFG-UHFFFAOYSA-N 387.479 4.339 0 40 GIAB CC[C@@H](Sc1nnc(Nc2ccc(F)cc2)s1)C(=O)Nc1cc(C)on1 12878904 RGWDZFHNBSITAT-GFCCVEGCSA-N 393.469 4.227 0 40 GIAB O=C(N[C@H]1CCOc2ccccc21)c1cc(-c2ccco2)nn1-c1ccccc1 12895046 PWCYMGLUDCCQCQ-SFHVURJKSA-N 385.423 4.386 0 40 GIAB Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(O)cc3)s2)cc1 12948754 NEDGDVDDBJVAAD-YBEGLDIGSA-N 385.876 4.219 0 40 GIAB Cc1cc(F)ccc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976447 HKQJWZZWYCCDFT-LZGZYFLISA-N 384.495 4.280 0 40 GIAB O=C(CCc1ccccc1)Nc1ccc2c(c1)nc1n2CCN(C2CCCC2)C1 13725453 NAMLTABIQVFJRV-UHFFFAOYSA-N 388.515 4.366 0 40 GIAB CCCc1ccc(-c2nc(NC(=O)c3nc4nccc(C)n4n3)sc2C)cc1 14913976 FIMGUTMTEFXXML-UHFFFAOYSA-N 392.488 4.069 0 40 GIAB CCOc1ccc([C@@H]2SCC(=O)N2c2nc3ccc(OC)cc3s2)cc1 17198288 DHZHEHUWGBDGSX-SFHVURJKSA-N 386.498 4.482 0 40 GIAB CC(C)CC(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(N)=O)C1 19446351 XKEJCICRHZLRDJ-QFIPXVFZSA-N 384.545 4.098 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc3c(c2)C[C@H](C)O3)cc1OC 19498118 LTIKYALRQOYAEH-OXJNMPFZSA-N 395.499 4.324 0 40 GIAB COc1cc2c(cc1OC)[C@@H]([C@H]1CC=CCC1)N[C@@H](c1cccnc1OC)C2 19550777 BUSYLPORSCGZIT-VQPPSCEASA-N 380.488 4.392 0 40 GIAB CN(C)C(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CC2)C1 19578732 YIBBHAUTYFFUAP-QHCPKHFHSA-N 396.556 4.065 0 40 GIAB CN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)CCc1cccnc1 19590807 YBJSOGQZXCKGCD-ZDXQCDESSA-N 395.522 4.022 0 40 GIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 20042968 HSXAYZHHAWDFSO-NJTIBFSMSA-N 392.543 4.237 0 40 GIAB CCOc1ccc(CCC(=O)NCCCN2CCCC[C@H]2CC)cc1OCC 20485131 MZTBMJSYROZIRS-HXUWFJFHSA-N 390.568 4.187 0 40 GIAB O=c1cc(CN2CCc3sccc3C2)nc2scc(-c3ccccc3)n12 21418655 QWMVBYDCRKFEKM-UHFFFAOYSA-N 379.510 4.043 0 40 GIAB C[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24988244 XXJSGQYFSHJOFB-CQSZACIVSA-N 399.343 4.061 0 40 GIAB CC(C)(C)c1cc(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)on1 27371046 ULXIFIQBRPIWKI-UHFFFAOYSA-N 379.863 4.368 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 27841441 DCIXVQICKVQXHT-HXUWFJFHSA-N 396.487 4.481 0 40 GIAB Cc1cccc(OCC(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)c1C 28291546 HDWJRDWEAABFJZ-IBGZPJMESA-N 386.561 4.333 0 40 GIAB Cc1c(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)oc2ccc(F)cc12 29773368 CYPBHLKKNWBELI-UHFFFAOYSA-N 384.426 4.368 0 40 GIAB C[C@H](NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1ccc(-c2ccccc2)cc1 32674611 XPGMNNJSBYGTDL-UWJYYQICSA-N 376.500 4.322 0 40 GIAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc1F 32736354 WCIFVRKCWZUOBV-KRWDZBQOSA-N 376.497 4.099 0 40 GIAB O=C(NCCSCc1cccs1)N1CCN(c2cccc(Cl)c2)CC1 32802064 HISJNXCCQJMMAJ-UHFFFAOYSA-N 395.981 4.167 0 40 GIAB COc1cc(Cl)c(NCC(=O)N[C@H](C)c2cc3ccccc3o2)cc1OC 32907843 QBEGVEUCUVXKAO-GFCCVEGCSA-N 388.851 4.393 0 40 GIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1CCc2ccccc2C1 34864529 ZEMZEVUMTHACJQ-UHFFFAOYSA-N 386.517 4.045 0 40 GIAB O=C(NCc1ccccn1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 36354405 MHBRDBRBTGWCKQ-UHFFFAOYSA-N 392.333 4.082 0 40 GIAB COc1cc(C=O)ccc1Oc1c(Cl)cnn(-c2cccc(Cl)c2)c1=O 36611727 VCXOLBCOCMODLS-UHFFFAOYSA-N 391.210 4.153 0 40 GIAB O=C(NCc1ccc(Cl)cc1)NCC1CCN(Cc2cccs2)CC1 38489617 PTUYPPBBSBGIAH-UHFFFAOYSA-N 377.941 4.113 0 40 GIAB Cn1cccc1[C@@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)N1CCCC1 38489747 KCSOJZYTQTWUNX-QGZVFWFLSA-N 380.414 4.003 0 40 GIAB Cc1noc(C)c1C(=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1 40050559 KAQLPPWRXJCNRH-UHFFFAOYSA-N 397.378 4.490 0 40 GIAB C[C@@H](c1ccccc1Cl)N(CC(=O)Nc1ccc2c(c1)OCCO2)C1CC1 40149510 MKIBQWDOTDEVSW-AWEZNQCLSA-N 386.879 4.275 0 40 GIAB CCC(CC)[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccs1 40157012 DKJVVPDDJVYEOE-FQEVSTJZSA-N 398.528 4.418 0 40 GIAB Cc1nnc([C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)o1 48186684 IGYPNOJJQJNKAD-WDEREUQCSA-N 392.916 4.088 0 40 GIAB c1ccc(-n2nnnc2N2C[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2)cc1 57731683 DWVXKDFGGKSSAK-WOLZVPSQSA-N 391.478 4.006 0 40 GIAB CCOc1c(Br)cc(/C=C/c2ncc(C(=O)OC)s2)cc1OC 58167960 MYPVCUKDFKOMMT-AATRIKPKSA-N 398.278 4.270 0 40 GIAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)/C=C/c2ccccc2)cc1 59502319 OXBRBPXMFWERCH-DTQAZKPQSA-N 396.446 4.295 0 40 GIAB CCOc1cc(CNC(=O)c2cc(OC)c3cc(F)cc(C)c3n2)ccc1OC 72329551 LIDQYSGYSCHKRI-UHFFFAOYSA-N 398.434 4.028 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72358844 HJQAEZKDCDNFCR-SFHVURJKSA-N 392.890 4.141 0 40 GIAB CCn1cc(CN2CCC(c3ccc(Nc4ncccc4C)cn3)CC2)c(C)n1 72374258 RXEBSDBPSVNRLD-UHFFFAOYSA-N 390.535 4.433 0 40 GIAB C[C@@H](Oc1cccc(-c2nc(N(C)C)cc(C(F)(F)F)c2Cl)c1)C(=O)O 91695318 OSHVQZSXLFIKFG-SECBINFHSA-N 388.773 4.339 0 40 GIAB COc1cc(F)c(C(=O)Nc2cc(C)nn2-c2cc(C)cc(C)c2)cc1OC 97014749 CFCSXQVRSKFZKG-UHFFFAOYSA-N 383.423 4.206 0 40 GIAB COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(C)cc1 100662203 XBBWCZQGPLKBPG-KTKRTIGZSA-N 375.354 4.081 0 40 GIAB aggregator Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 102758615 HCYCUAOHHQFOOQ-FDFHNCONSA-N 384.435 4.046 0 40 GIAB C[C@@H](NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102810281 GMWCFWKGMYONFA-WQMJZOKJSA-N 395.568 4.466 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCSc1ccc(Cl)cc1 216333996 QDHJNZUDCJPQEX-SFHVURJKSA-N 379.909 4.415 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223090747 FWRGFHQXWHEYGU-ZWKOTPCHSA-N 384.495 4.090 0 40 GIAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1 223410541 RUGQFCYESKAUOI-LEWJYISDSA-N 392.528 4.208 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223544027 DHYSQROSBTXJMQ-IBGZPJMESA-N 388.511 4.326 0 40 GIAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224230565 PBWBTKBUPXCHGH-LEWJYISDSA-N 392.528 4.015 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCc1cccc(CN2CCCCC2)c1 224685676 FQQNZCRAKCKIQZ-OAQYLSRUSA-N 396.531 4.155 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225132907 MKPBTAMVSXZYGI-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB C[C@H]1CCCN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)C1 225737702 BHWPNGNSPBUVIR-KRWDZBQOSA-N 375.582 4.416 0 40 GIAB COc1ccc([C@@H](C)NC(=O)c2ccccc2Nc2nc(C)cc(C)n2)cc1 225916717 NSUMSIHEGOTJQG-MRXNPFEDSA-N 376.460 4.337 0 40 GIAB O=C(c1ccccc1Br)N1CC[C@@H](c2noc(-c3ccccc3)n2)C1 238821403 CSOIKRGNKDPPAD-CQSZACIVSA-N 398.260 4.129 0 40 GIAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1C 243267176 KWMLSJDYVHNXBV-UHFFFAOYSA-N 388.533 4.140 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)(C)C)CC1 257229386 FXXCGZHWQVVCOZ-UHFFFAOYSA-N 398.572 4.359 0 40 GIAB CN1CCN(Cc2cccs2)C[C@H]1c1nnn2cc(-c3ccsc3)ccc12 306131639 KKVBCBBWTNXXKJ-IBGZPJMESA-N 395.557 4.008 0 40 GIAB COc1cccc2cc(C(=O)NC[C@H](O)c3ccc(-c4ccsc4)o3)oc12 390830211 JNNDYHHJCSXFPT-AWEZNQCLSA-N 383.425 4.226 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)c1C 408667540 BIKWDXJUFXIADG-NYSBEXSLSA-N 388.467 4.257 0 40 GIAB COc1ccc(OC)c(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c1 408814164 OAYXUYSVQFTCIW-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB CCOC(=O)N[C@H](CC(=O)Nc1cc(Cl)ccc1OC)c1ccccc1 409000773 FWDFSFRCXRZBMQ-OAHLLOKOSA-N 376.840 4.165 0 40 GIAB COc1cccc(C2(CNC(=O)N3CCC[C@H]3c3c(C)n[nH]c3C)CCCC2)c1 538211444 USMRAOOXUQFWHO-FQEVSTJZSA-N 396.535 4.394 0 40 GIAB COc1ccc(CCc2nc([C@H]3CC(=O)N(c4ccccc4)C3)no2)cc1Cl 547132461 QZHFNJMYFXCQPJ-HNNXBMFYSA-N 397.862 4.037 0 40 GIAB CC(=O)N1CCC[C@H](NCCc2ccc(Cl)cc2)[C@@H]1Cc1ccc(F)cc1 585286326 PVURJDPVDVJWIW-VXKWHMMOSA-N 388.914 4.233 0 40 GIAB CC(=O)N1CCCCCCCCN(C(=O)c2cnc(C)cn2)Cc2ccccc21 643569582 KIUMRTXMDHRYLZ-UHFFFAOYSA-N 394.519 4.135 0 40 GIAB O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)N[C@@]12CCC[C@H]1C2 663986237 BDUVOFLINDLMQJ-XUZZJYLKSA-N 386.499 4.340 0 40 GIAB CO[C@@H](c1nc(-c2ccnc(Oc3ccccc3Cl)c2)no1)[C@H]1CCOC1 664764546 FRCXWJVWLMMCME-SUMWQHHRSA-N 387.823 4.301 0 40 GIAB Cc1cc(Br)ccc1CS(=O)(=O)Nc1c[nH]c2ccccc12 1561961884 HZVUTDJNJDHBAD-UHFFFAOYSA-N 379.279 4.181 0 40 GIAB CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Br)cc3)coc2c1 630407 SOGGAFQZRGWLOG-UHFFFAOYSA-N 375.174 4.273 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2cccc(C)c2)sc2c1CC[C@H](C)C2 643628 INCGUBCQRQTOTG-AWEZNQCLSA-N 387.501 4.376 0 40 GIAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 866618 KCUOVSVFHCHFRE-ZCOIRKDISA-N 393.486 4.295 0 40 GIAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 923707 RKHKSUYFDDFDAI-ZDUSSCGKSA-N 377.473 4.242 0 40 GIAB COc1ccc(OCCn2c(NC(=O)c3ccccc3)nc3ccccc32)cc1 924118 ZDJKQAZTSVZKNN-UHFFFAOYSA-N 387.439 4.376 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)CCN2CCCC[C@@H]2c2cccnc2)cc1 1322680 FSEOKQLHVDXJFI-OAQYLSRUSA-N 386.561 4.380 0 40 GIAB biogenic Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc1 1413577 PBYJOKSRTPOOGZ-LSDHHAIUSA-N 380.414 4.380 0 40 GIAB COc1cc2c(cc1OC)[C@@H](O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2 2046797 UGTUAFCYSWJIHS-RDPSFJRHSA-N 381.516 4.212 0 40 GIAB in-vitro CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=S 2146553 OSKBQLCUYSVAAB-UYAOXDASSA-N 375.497 4.021 0 40 GIAB biogenic CCOC(=O)Cc1csc(SCC(=O)c2c[nH]c3c(CC)cccc23)n1 2643818 ISWVLYXSJSCNGY-UHFFFAOYSA-N 388.514 4.267 0 40 GIAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SC)o2)cc1 2710472 MBYPTWAHBNLZBF-UHFFFAOYSA-N 375.471 4.213 0 40 GIAB CC[C@H]1CCCCN1C(=O)[C@H](C)n1nc(C(F)F)c(Br)c1C 2778119 YJSNQDXTPHOWQD-QWRGUYRKSA-N 378.261 4.244 0 40 GIAB O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 3353160 JPWBLLBLNXSXBA-UHFFFAOYSA-N 391.298 4.162 0 40 GIAB OCc1cc(Br)cc(CO)c1OCc1ccc(Cl)c(Cl)c1 3375796 LFDHCCISVSCCNJ-UHFFFAOYSA-N 392.076 4.320 0 40 GIAB CCOc1ccc(NC(=S)NCCc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 4033712 SONHYFVLFJPGQL-UHFFFAOYSA-N 395.528 4.073 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C(F)(F)F)c1)=N[C@@H]2c1ccccc1 4747349 ZIINRXQFRBEUQL-KRWDZBQOSA-N 399.376 4.011 0 40 GIAB Cc1ccc2c(c1)cc(CN(C(=O)c1ccco1)C1CCCCC1)c1nnnn12 4878542 XAHVAFQRZGSKSL-UHFFFAOYSA-N 389.459 4.154 0 40 GIAB O[C@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccncc2)cs1 4916235 FUIKLHKXWWGMNL-WBMJQRKESA-N 382.411 4.212 0 40 GIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3[C@@H]2c2ccc(Cl)cc2)cc1 4928816 XAIDYCULVAPELJ-IBGZPJMESA-N 395.846 4.298 0 40 GIAB COc1ccc(-c2coc3cc(OC(=O)C(C)(C)C)ccc3c2=O)cc1OC 5345764 UJGCZIIQFAJMJO-UHFFFAOYSA-N 382.412 4.429 0 40 GIAB biogenic CCn1c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)c2cc(OC)ccc21 5346151 FBLRXBYGFZSNBP-UHFFFAOYSA-N 395.478 4.080 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c2ccccc2n1 5357616 RSDVPPUWJAZNSO-UHFFFAOYSA-N 399.244 4.101 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(C)c2)cc1 5508221 IPBSBKRAJOIBGB-UHFFFAOYSA-N 387.435 4.330 0 40 GIAB CC1CCN(CCc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)CC1 5824510 RXHGKIZJMNLKGV-UHFFFAOYSA-N 382.552 4.367 0 40 GIAB CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 6204803 NZEPKGNHVLSKGA-CQSZACIVSA-N 394.924 4.368 0 40 GIAB O=C(Cc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1 6237387 SVUDNIAWVZEWFQ-UHFFFAOYSA-N 377.441 4.290 0 40 GIAB COC(=O)c1c(NS(=O)(=O)c2c(C)cc(C)cc2C)sc2c1CCCC2 6362175 KCHNLUAZNRJPOS-UHFFFAOYSA-N 393.530 4.140 0 40 GIAB O=C(COc1ccc(Cl)cc1Br)Nc1cccnc1Cl 6888771 KABDOBSKGIOTEN-UHFFFAOYSA-N 376.037 4.168 0 40 GIAB CC(=O)c1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1 6918980 JKGJYAFUOHGNOX-UHFFFAOYSA-N 381.457 4.205 0 40 GIAB O=C1CC2(CCCCC2)C(=O)N1CC(=O)N(c1ccccc1)C1CCCCC1 7046960 ZDHNADKIOIBSKN-UHFFFAOYSA-N 382.504 4.062 0 40 GIAB COc1cccc(-n2cnnc2SCc2nc(-c3ccc(Cl)cc3)no2)c1 7047664 HLSJFUATDNIFBU-UHFFFAOYSA-N 399.863 4.272 0 40 GIAB O=S(=O)(c1c(F)cccc1F)N1CCC(c2nc3ccccc3s2)CC1 7305450 VHDUNCUDIXXFQX-UHFFFAOYSA-N 394.468 4.143 0 40 GIAB Cc1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)o1 7778215 SAIIULQVSAUNQC-UHFFFAOYSA-N 395.459 4.175 0 40 GIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2 8231338 DCTWBJAGSOVUPL-LJQANCHMSA-N 385.423 4.005 0 40 GIAB COc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC 8390577 LDEWPFAYZIUOMU-UHFFFAOYSA-N 394.475 4.468 0 40 GIAB O=C(COc1ccc(Cl)cc1Cl)NCCc1c[nH]c2ccc(F)cc12 8560228 JBQWZZSJMQRQKN-UHFFFAOYSA-N 381.234 4.352 0 40 GIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H](C(F)(F)F)C1 10289516 QNAJBPZADYHBOQ-LBPRGKRZSA-N 387.789 4.124 0 40 GIAB C[C@H](CNC(=O)c1ccc(-n2cccn2)cc1)c1nc2ccccc2n1C(F)F 10640079 FOJMMVDUDZAJQX-CQSZACIVSA-N 395.413 4.151 0 40 GIAB COc1cccc([C@H]2CCCN2C(=O)COc2ccc(Br)cc2)c1 11142588 RDFTYSRJJYWGBM-GOSISDBHSA-N 390.277 4.200 0 40 GIAB O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)NCc1ccco1 11866170 KTISKPPPCPXPIV-UHFFFAOYSA-N 382.363 4.161 0 40 GIAB Cc1cccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)c1 12178425 KOEXWZBINDYPQD-UHFFFAOYSA-N 382.470 4.386 0 40 GIAB CCOC(=O)c1ccsc1NC(=O)CN(C)[C@@H](C)c1cc2ccccc2o1 12793856 OXLQSIUPRFWOJS-ZDUSSCGKSA-N 386.473 4.303 0 40 GIAB O=C(CSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1)NC1CC1 12821048 MZJBOKIFJUGUMR-UHFFFAOYSA-N 378.856 4.102 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711960 IRRCVEVYNMDBEC-SFHVURJKSA-N 394.924 4.140 0 40 GIAB CCC(=O)N(c1nnc(SCc2cc(Cl)c3c(c2)OCO3)s1)C1CC1 14702524 TXTHLODRKBWFMU-UHFFFAOYSA-N 397.909 4.118 0 40 GIAB CCOc1c(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)cccc1OC 15017813 UHEXOGGANCPRLY-HNNXBMFYSA-N 390.277 4.159 0 40 GIAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21 15109184 MMQFZRUOPIQXNI-UHFFFAOYSA-N 398.418 4.395 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)NC(=O)CS2 15389488 ZKEBCJGGAJFGGF-UHFFFAOYSA-N 377.263 4.054 0 40 GIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)cc1OC 16087321 HGAPYSMBPWCXAE-JTQLQIEISA-N 390.288 4.050 0 40 GIAB COc1ccc([C@H](NC(=O)c2ccc(C(C)(C)C)cc2)c2nccn2C)cc1 16472637 PKYCISVZFADMCI-FQEVSTJZSA-N 377.488 4.246 0 40 GIAB CCN(CC)Cc1ccc(CNC(=O)c2cccc(Br)c2)cc1 16779883 UZCPDHXHOMTISV-UHFFFAOYSA-N 375.310 4.221 0 40 GIAB CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C1 16991168 CQNXXURIGGLIOE-MHFBBLOWSA-N 376.537 4.281 0 40 GIAB COc1ccc(Cl)cc1NC(=S)Nc1cc(OC)c(OC)c(OC)c1 17078214 CBVLXXFORFNSKQ-UHFFFAOYSA-N 382.869 4.183 0 40 GIAB CCOC(=O)C1CCN(C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1 17170125 LOGYXDNJLIKIQT-UHFFFAOYSA-N 392.908 4.187 0 40 GIAB CCN(CC)C(=O)[C@H](Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 17664671 NWXPSVIUYVFYIW-HXUWFJFHSA-N 394.544 4.337 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2OC[C@H]2CCCCO2)cc1-n1cccn1 19214767 UUZLIACMPFNIJB-LJQANCHMSA-N 391.471 4.381 0 40 GIAB O=C(O)c1cccc(CSc2nnc(-c3ccc(Br)cc3)[nH]2)c1 19927805 RJOZJSMQFNLQIJ-UHFFFAOYSA-N 390.262 4.225 0 40 GIAB COc1cccc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1 19981377 QWQHAZADGPQRAS-UHFFFAOYSA-N 394.427 4.156 0 40 GIAB COc1ccc([C@@H](C)NC(=O)CCCOc2ccc(Cl)cc2)cc1OC 20105541 GZMMPISHQIACEN-CQSZACIVSA-N 377.868 4.394 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(-n3ccc(-c4cnn(C)c4C)n3)cc2)c(C)c1 20608066 BHYPDNNWOBSOHZ-UHFFFAOYSA-N 385.471 4.450 0 40 GIAB COC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 20727587 QITQBFKJIKUXPN-OAHLLOKOSA-N 395.484 4.494 0 40 GIAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(C)cc2)on1)c1ccccc1 21807572 FEPXEFYJSNCPOW-NRFANRHFSA-N 377.488 4.463 0 40 GIAB CC(C)c1ccc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCCO4)s2)cc1 21908111 UUVMYBHEKMGTRR-UHFFFAOYSA-N 395.484 4.281 0 40 GIAB Cc1cc(NC(=O)[C@@H](Sc2ncnc3sc4c(c23)CCC4)C(C)C)no1 24967866 LZOSPYDUZKXZAO-HNNXBMFYSA-N 388.518 4.232 0 40 GIAB COc1cccc(N2C[C@H](C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2=O)c1 27319070 OQIREXJXFHHVJA-OXJNMPFZSA-N 388.467 4.079 0 40 GIAB CC[C@@H](CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1 27390325 IRFQUEDECWFRKC-SFHVURJKSA-N 396.556 4.325 0 40 GIAB COc1cc(CN(C(=O)c2ccc(F)cc2)c2ccccn2)cc(OC)c1OC 27579638 FPOSVXGVONUFQF-UHFFFAOYSA-N 396.418 4.094 0 40 GIAB CCOc1ccccc1NC(=O)c1nc(SCC)ncc1Br 27743127 NHDJAMLSJKHRAA-UHFFFAOYSA-N 382.283 4.002 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)C2CCCC2)c1 31984600 CKRFAUSYGHZLLJ-UHFFFAOYSA-N 382.485 4.065 0 40 GIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc4[nH]ccc4c3)c(Cl)cc12 32096299 LDYWWVABBHTGEH-UHFFFAOYSA-N 382.803 4.254 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccccc4)nn32)c1 32096645 OORCNQXFRGKTBZ-GOSISDBHSA-N 388.427 4.233 0 40 GIAB CCOc1cc2c(cc1NC(=O)CCc1nnc(-c3ccccc3)o1)O[C@@H](C)C2 32756240 OSEHKJKLTRWNBB-AWEZNQCLSA-N 393.443 4.030 0 40 GIAB C[C@H](OC(=O)c1cc(Cl)c[nH]1)C(=O)N(Cc1ccccc1)Cc1ccccc1 32777149 PZEDVULQKKCOPH-INIZCTEOSA-N 396.874 4.442 0 40 GIAB COc1ccc2cc([C@@H](C)C(=O)NCc3ccc(N4CCCC4)nc3)ccc2c1 32787189 UNNOPRZASGZFTL-QGZVFWFLSA-N 389.499 4.264 0 40 GIAB O=C(NCCc1c[nH]c2ccccc12)C1(c2ccc3c(c2)OCCO3)CCCC1 32841375 NGFRSSLLINDBPX-UHFFFAOYSA-N 390.483 4.110 0 40 GIAB Cc1cnc2c(S(=O)(=O)NCc3csc(-c4ccccc4)n3)cccc2c1 32906767 OPYSYBRGCAAPLT-UHFFFAOYSA-N 395.509 4.145 0 40 GIAB c1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1 33262427 HQWUIEKOVTYJSJ-UHFFFAOYSA-N 390.424 4.215 0 40 GIAB CCn1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)c3c(C)noc3n2)n1 36617983 MIEYHQKBYPQXAA-UHFFFAOYSA-N 399.813 4.459 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC(CN(C)C(C)C)CC2)cc1 39563827 VOUQHLBTKXEYML-UHFFFAOYSA-N 399.535 4.063 0 40 GIAB CCN(Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1)C(=O)C(F)(F)F 40088013 FLQYDEGRRCJCPD-CQSZACIVSA-N 394.393 4.003 0 40 GIAB COc1ccc(CC(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)cc1OC 40107076 SVUUQECNNJVLBA-UHFFFAOYSA-N 382.391 4.211 0 40 GIAB Cc1cc(N2CCCC2)ccc1NC(=O)N1CCCN(Cc2ccccc2)CC1 43496307 QXAHEIRFBNJTAH-UHFFFAOYSA-N 392.547 4.335 0 40 GIAB C[C@H](NCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccccc1Cl 48367249 FCLHNWNGKAPHLZ-NSHDSACASA-N 381.789 4.185 0 40 GIAB CCc1ccccc1NC(=O)CSc1cc(-c2nc(C3CC3)no2)ccn1 49405429 CBOJREIXIXQKHE-UHFFFAOYSA-N 380.473 4.302 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc(F)c(F)c1 51315197 DYEFVGKPSBCMJF-UHFFFAOYSA-N 395.159 4.134 0 40 GIAB Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(O)c1 57312880 UQIRJVKCEIBKHJ-FMIVXFBMSA-N 378.453 4.487 0 40 GIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1CCC[C@@H]1c1cccs1 67749039 LPHRGACREHJQIN-CYBMUJFWSA-N 386.370 4.208 0 40 GIAB CCOc1ccc(Cl)c(C(=O)/N=c2\[nH]c3ccccc3n2-c2ccccc2)n1 71824296 YCRKOURKWBOOPE-UHFFFAOYSA-N 392.846 4.147 0 40 GIAB CCOc1ccc(NS(=O)(=O)c2cccc(COc3ccccc3)c2)cc1 72265354 WPPZOFFNEZSBHY-UHFFFAOYSA-N 383.469 4.465 0 40 GIAB COC(=O)c1c(Nc2nc3ccccc3nc2Cl)sc(C(C)=O)c1C 72329979 KPLUHWURJCWBAQ-UHFFFAOYSA-N 375.837 4.386 0 40 GIAB C[C@H](NC(=O)CS[C@@H](C)c1c(F)cccc1F)c1ccc2c(c1)CC(=O)N2 78702761 UMNNQCQRSNSGLB-RYUDHWBXSA-N 390.455 4.131 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)N(C[C@@H](O)c2ccccc2)C2CC2)n1 79015138 UXKUILJFBIMSTC-JOCHJYFZSA-N 390.487 4.219 0 40 GIAB CC[C@@H](Cc1ccccc1)N(CC)C(=O)Nc1ccc(CC(=O)N(C)C)cc1 79104986 CDNCTQMXLCSGJI-NRFANRHFSA-N 381.520 4.192 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](CC(=O)NCCc1ccc(F)cc1)c1ccccc1 84200489 WXPPTDIWBSJXPM-IBGZPJMESA-N 386.467 4.141 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1csc(Br)c1 84493751 RTBIJGHJRVVKPP-UHFFFAOYSA-N 380.288 4.373 0 40 GIAB C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@@H]1C2 85897797 AQTJNEHGKRUSLT-MUSWFWOUSA-N 386.488 4.224 0 40 GIAB Cc1nc(NC(=O)c2ccccc2N2CCOCC2)sc1-c1ccccc1 95392531 QLKJOWLYBWXIGC-UHFFFAOYSA-N 379.485 4.207 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95599967 DGABKXLVXPYZII-NIVMLCJLSA-N 392.580 4.478 0 40 GIAB biogenic CO[C@@H]1CCN(c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)C1 96122233 KSKCYTUSVVNGIE-QGZVFWFLSA-N 380.366 4.063 0 40 GIAB CC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 100062399 CUIYYSCXUREZKH-MVWVFHAYSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4cccc(O)c4)C3=C(O)C2)cc1 102597162 OJENAJPJMBKTSX-BTYIYWSLSA-N 388.427 4.058 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 136534278 MQFKZYYMWRNYHI-CALCHBBNSA-N 376.456 4.181 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222555466 QQOFJKODLSTLTR-HXUWFJFHSA-N 386.923 4.215 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 222625925 USWLQCZRPDZENB-KRWDZBQOSA-N 384.495 4.045 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223014930 LASUDGQISJWLLW-NRFANRHFSA-N 398.572 4.090 0 40 GIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223725153 CFMRJUOYSQAZBP-CQSZACIVSA-N 393.314 4.089 0 40 GIAB S=C(NC[C@@H]1CCCO1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223900103 VRFGVDBTGJXNQY-IBGZPJMESA-N 378.501 4.444 0 40 GIAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)cc1 224926427 YVQDTMDQJZDDBG-UHFFFAOYSA-N 377.532 4.446 0 40 GIAB Cc1ccc(C(C)C)c(OCC(=O)N(C)Cc2nc(-c3cccs3)no2)c1 225414926 ZANPSXICNBASAD-UHFFFAOYSA-N 385.489 4.267 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225492620 MQKCOHDVDBAQLW-UTKZUKDTSA-N 384.495 4.090 0 40 GIAB CC(C)Oc1cccc(CCCNC(=S)Nc2ccc3c(c2)OCCO3)c1 225565288 PSDIXKIPHQIVEN-UHFFFAOYSA-N 386.517 4.164 0 40 GIAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)c3cc(C)cs3)CCO2)n1 257252132 JTRAPEGBPFRTMK-GOSISDBHSA-N 397.500 4.191 0 40 GIAB Cc1cccc(CN2CC[C@]3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)c1 306136660 PZJDCOZKEAXJCK-QHCPKHFHSA-N 377.463 4.173 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccsc2)o1)c1ccc(OC(F)(F)F)cc1 390830873 NZHYHXTWEOWEER-CQSZACIVSA-N 397.374 4.370 0 40 GIAB COc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 408628266 VRPIUXIYZWGMIG-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB COc1ccc(OC)c(-c2nc(Nc3ccc(F)cc3)sc2CC(=O)O)c1 408891313 OLLCYGRWIAWGIM-UHFFFAOYSA-N 388.420 4.337 0 40 GIAB O=C(Nc1nccs1)c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408977717 JQIOWQACPKDUSV-UHFFFAOYSA-N 386.440 4.329 0 40 GIAB COCCNC(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408981174 ZZNMMHNWZJORMG-UHFFFAOYSA-N 395.509 4.463 0 40 GIAB Cc1cc(C)n([C@@H](CNC(=O)CSCc2ccccc2)c2ccsc2)n1 575614142 ORSLUTVKYOECCH-IBGZPJMESA-N 385.558 4.200 0 40 GIAB CC(=O)N1CC[C@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262786 FZZFCOWRZROGTM-MRXNPFEDSA-N 396.491 4.499 0 40 GIAB O=C(c1coc(-c2ccccc2Cl)n1)N1CCO[C@]2(CCc3ccccc32)C1 678966472 WZQGKLBUDUKFPP-JOCHJYFZSA-N 394.858 4.309 0 40 GIAB Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)cc2)n1 1543917649 NSSPBGFAFRXIFF-INIZCTEOSA-N 389.459 4.272 0 40 GIAB O=S(=O)(NCc1cc(-c2ccco2)cs1)c1ccccc1Br 1775968625 HUWCPNVMEIKHAR-UHFFFAOYSA-N 398.303 4.249 0 40 GIAB Cc1csc(C(=O)N2CCC[C@]3(CCCN(Cc4cccc(C)n4)C3)C2)c1 2056223726 CETFJGZPWPZTJP-QFIPXVFZSA-N 383.561 4.278 0 40 GIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1 684626 WOENHFNLXYUNTM-FQEVSTJZSA-N 392.484 4.485 0 40 GIAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cccc(C(=O)O)c1 949035 WWBWTMXMYOJYAR-UHFFFAOYSA-N 380.400 4.252 0 40 GIAB CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2OC(C)C)NC(=O)N1 1095840 IHPIEHNXOSIMQU-OAQYLSRUSA-N 394.471 4.154 0 40 GIAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC2(OC(C)=O)OC(C)=O 2132568 LMOAKIHOZGZJJD-KJJMTIBFSA-N 386.488 4.374 0 40 GIAB O=C(NCC[C@@H](CNC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 2173661 HYKGFVNRROQAFN-OAQYLSRUSA-N 386.495 4.095 0 40 GIAB CCCSc1nc(SCC(N)=O)c2c3c(sc2n1)CO[C@](C)(CC)C3 2359103 ITUNLIIEFGDDAC-QGZVFWFLSA-N 397.591 4.012 0 40 GIAB CCCCC1CCC(C(=O)Nc2c3c(nn2C(C)(C)C)C[S@](=O)C3)CC1 2724922 RSZZBFVTHVZEDD-PEOFPKNDSA-N 379.570 4.336 0 40 GIAB CCn1cc(-c2ccnc3c4c(C5CC5)cc(C(F)(F)F)nc4nn23)c(C)n1 2788019 FWEQKGLTYRNBHC-UHFFFAOYSA-N 386.381 4.366 0 40 GIAB Cc1nc2sccn2c1C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 3228762 AWVPVXIXAGQUSG-UHFFFAOYSA-N 379.416 4.327 0 40 GIAB COc1cccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)c1 3317841 CDUPDHMCSHDJEB-UHFFFAOYSA-N 393.823 4.498 0 40 GIAB CCOc1ccc(-c2nnc3ccc(SCC(=O)c4ccccc4)nn23)cc1 4165131 BMICOYIMHUTNKH-UHFFFAOYSA-N 390.468 4.165 0 40 GIAB O[C@@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 4301583 NHBIUSXQFCMSRS-WTIAFYNJSA-N 383.463 4.423 0 40 GIAB CNC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCCCC2 4326523 NGDDUUWHISBLRK-UHFFFAOYSA-N 385.514 4.239 0 40 GIAB CN(C)CCN(C(=O)CSc1ccccc1)c1nc2c(F)cccc2s1 4585260 DHVZAWYXZCPRNI-UHFFFAOYSA-N 389.521 4.122 0 40 GIAB CCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@H]1c1ccc(Cl)cc1 4816959 IUMJTQFQVNDWHB-ROUUACIJSA-N 396.878 4.418 0 40 GIAB CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccc(OC)c(OC)c1 4909704 BMYIYPUUYIPLSH-NRFANRHFSA-N 395.434 4.188 0 40 GIAB COc1ccc(OC[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 5322026 XNUIDDNHGFXYTR-IBGZPJMESA-N 388.467 4.076 0 40 GIAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1 5414213 FBGLIDTUAWBXQF-AWEZNQCLSA-N 377.473 4.124 0 40 GIAB C[C@H](Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)NC1(C#N)CCCCC1 6111947 YXCWITKVEQHUGY-INIZCTEOSA-N 394.446 4.167 0 40 GIAB CC1(C)Cc2cccc(OCC(=O)Nc3cccc(Br)c3)c2O1 6338977 RGRIGKZRCHDCIR-UHFFFAOYSA-N 376.250 4.180 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c2cccnc12 6610512 OWBWRDSNWOYNDQ-ZDUSSCGKSA-N 395.846 4.031 0 40 GIAB COc1ccc(CNC(=O)c2cccc(OCc3ccc(F)cc3)c2)cc1OC 7136781 GNEOAUXWLTYSQF-UHFFFAOYSA-N 395.430 4.352 0 40 GIAB C[C@H](OC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc(F)cc1 7707255 XLEVFWFMAFNDJI-CVEARBPZSA-N 395.430 4.167 0 40 GIAB CCc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccc(OC)cc3)o2)cc1 7814714 GQJWTXWJZVIPON-CQSZACIVSA-N 397.500 4.105 0 40 GIAB COc1ccc(-c2nnc(S[C@@H]3CCCC3=O)n2-c2ccccc2F)cc1 7985460 CMBGMMHXHOEZOH-GOSISDBHSA-N 383.448 4.296 0 40 GIAB CCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1cccs1 8254769 LQJXTRYVNFSSTL-UHFFFAOYSA-N 376.507 4.032 0 40 GIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2=O)cc1 8394706 PIZUAJXNBSVNKK-INIZCTEOSA-N 392.455 4.028 0 40 GIAB Cc1cc(C)c2c(c1)[C@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C 8654337 SLAQIDFTCHTSCD-XMMPIXPASA-N 380.451 4.423 0 40 GIAB CCCCCC(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 8904384 NPZXUKUFDQXWBB-UHFFFAOYSA-N 379.932 4.163 0 40 GIAB COc1ccc2c(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)coc2c1 8938197 MWNMIZJWLWSRJT-UHFFFAOYSA-N 392.455 4.295 0 40 GIAB Cc1ccc(CCC(=O)Nc2ccc(I)cc2C)cc1 10338782 HGZIYRHZHONMGW-UHFFFAOYSA-N 379.241 4.479 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)Nc3nc(C)cs3)s2)cc1OC 10555381 HAXDDIWREYPKJN-UHFFFAOYSA-N 375.475 4.153 0 40 GIAB Cc1ccc(-c2cn3c(C(=O)Nc4ccc5c(c4)OCCO5)csc3n2)cc1 11902450 HPLVHEJCNLYONC-UHFFFAOYSA-N 391.452 4.395 0 40 GIAB CCOc1cc2c(cc1OCC)[C@@H](C)N(C(=O)c1cnc(C(C)(C)C)nc1)CC2 12205648 MNEJVYUWPMJPOB-OAHLLOKOSA-N 397.519 4.331 0 40 GIAB COc1ccc(C=O)cc1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 12371093 BKTFIJVUVIDMKI-UHFFFAOYSA-N 379.287 4.137 0 40 GIAB CC(=O)c1ccc(NC(=O)CN2CCc3cc(-c4csc(C)n4)ccc32)cc1 12634393 IFICYWVJOUHKDW-UHFFFAOYSA-N 391.496 4.322 0 40 GIAB O=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)NCc1ccccc1 12747668 NDGRJCGPPLUDQO-UHFFFAOYSA-N 399.947 4.446 0 40 GIAB C[C@H](NC(=O)/C=C/c1ccccc1OC(F)F)c1ccc(-n2ccnc2)cc1 12754723 HWANVYVMHPCGGQ-SHQCLWGWSA-N 383.398 4.364 0 40 GIAB O=C(O)c1ccc(F)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 12771831 MAXQOITWWVUMEI-UHFFFAOYSA-N 377.437 4.372 0 40 GIAB CN(Cc1ccc(Cl)cc1Cl)C(=O)CCNC(=O)Nc1ccccc1 12780886 ODUSLDILWHADBM-UHFFFAOYSA-N 380.275 4.164 0 40 GIAB CNc1nc(SCC(=O)c2cccc(Br)c2)nc2ccccc12 12844776 IHEGBORKLRJJMC-UHFFFAOYSA-N 388.290 4.409 0 40 GIAB Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)cc1 13213793 KUDIKTOHGKACKN-FCHUYYIVSA-N 397.413 4.025 0 40 GIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2 13653619 SRHWHHYZFHRECE-ZDUSSCGKSA-N 381.407 4.161 0 40 GIAB COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2 14688825 BVMLGLOHSDNEJG-NWDGAFQWSA-N 386.444 4.185 0 40 GIAB biogenic,in-vitro C[C@H](SCC(=O)NCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 17295233 BRGTWSDJOYCEOE-AWEZNQCLSA-N 378.501 4.197 0 40 GIAB O=C(NC1CCCCC1)c1cc([C@@H]2CCCN(CCc3ccccc3)C2)no1 19371275 RHXQXFAGCMCTCP-LJQANCHMSA-N 381.520 4.159 0 40 GIAB Cc1c(-c2csc(NC(=O)Cc3csc(-c4ccccc4)n3)n2)cnn1C 19665406 QFDBQFDQXJGPBB-UHFFFAOYSA-N 395.513 4.157 0 40 GIAB O=C(c1ccccc1)N1CCO[C@H](c2nccnc2-c2cccc(Cl)c2)C1 19693170 POPXFIUWOCDPQI-SFHVURJKSA-N 379.847 4.011 0 40 GIAB O=C1[C@@H](C2CCN(Cc3ccccn3)CC2)CCCCN1Cc1ccccc1 19703739 XFEDFQIBRWPRBI-HSZRJFAPSA-N 377.532 4.123 0 40 GIAB Nc1ncnc2nc([C@@H]3CCCN(Cc4ccccc4)C3)cc(C(F)(F)F)c12 19743010 RKYJKBCLEGVUDI-CQSZACIVSA-N 387.409 4.005 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 20050481 VVVLJGAOHNMIAM-IFXJQAMLSA-N 377.868 4.090 0 40 GIAB CCCCCCn1c(=N)n(C[C@H](O)COc2ccccc2C)c2ccccc21 20059814 XLQFVCZPNMDCBX-IBGZPJMESA-N 381.520 4.251 0 40 GIAB O=C(NC1CCCCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21874279 LSLAPOMBSTTZDN-UHFFFAOYSA-N 386.517 4.330 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1 23140253 YIAPJDKEELKIAF-CQSZACIVSA-N 387.892 4.400 0 40 GIAB C[C@H](Sc1nnc2sc3ccccc3n12)c1nc2ccccc2c(=O)[nH]1 23632081 FSPUEICWKVNOEL-JTQLQIEISA-N 379.470 4.034 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)c2cc(OC)c3c(c2)OCCO3)cc1 24393130 WVVBDVBFACKJRK-LJQANCHMSA-N 397.471 4.233 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)NCCCn1nc(C(F)(F)F)cc1C1CC1 27933257 XUQGMFSVSCVXNP-UHFFFAOYSA-N 390.409 4.010 0 40 GIAB CCc1ccc(OCCCC(=O)Nc2nnc(CC)s2)c(Br)c1 28232624 TWSBVVFNCRFDAE-UHFFFAOYSA-N 398.326 4.223 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1cccc(Cl)c1 31347618 GHYGVZZTCMHDMG-MDZDMXLPSA-N 378.806 4.119 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@H](c1c(Cl)cccc1Cl)CC(O)=N2 31819830 XXGOHZAUNLILBT-SECBINFHSA-N 390.230 4.107 0 40 GIAB COc1ccc(C)cc1CCNC(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1 32744854 HKIYOHYFVNGKAW-AYHJJNSGSA-N 391.602 4.275 0 40 GIAB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)Cc1ccc(Br)cc1 32930672 VBIAQBOMOQUNJG-UHFFFAOYSA-N 387.277 4.287 0 40 GIAB CCCNC(=O)COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1OCC 33013283 AITYQOZWGHKOIS-UHFFFAOYSA-N 395.459 4.016 0 40 GIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H]1Cc2ccccc2O1 33116704 OZVWXEMAWCUPOQ-CYBMUJFWSA-N 386.810 4.176 0 40 GIAB CCOC(=O)C1=C(C)N=C2S[C@@H](c3ccccc3)C(=O)N2[C@@H]1c1ccccc1 36624797 AKVCMNUBPUVVJS-MOPGFXCFSA-N 392.480 4.251 0 40 GIAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(F)cc1Cl)O[C@H](C)C2 40058121 GQOIWACESYUPIB-SNVBAGLBSA-N 385.844 4.002 0 40 GIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc1 42712720 PKRIXTLHEQCACS-MDWZMJQESA-N 381.476 4.344 0 40 GIAB Brc1ccc2c(Br)c(OC[C@H]3CCNC3)ccc2c1 42770351 XBZLVIFBFPIOTD-JTQLQIEISA-N 385.099 4.353 0 40 GIAB O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1c[nH]c2ccccc12 44836527 HAQNNEJRLPHIDA-UHFFFAOYSA-N 398.216 4.337 0 40 GIAB COc1ccc(S[C@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 44842907 BNRDWTVRYOXMIW-ZIAGYGMSSA-N 375.490 4.070 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2)C1 45887106 MKRNTPWCMIOKMD-CYBMUJFWSA-N 384.819 4.064 0 40 GIAB CCCc1noc(-c2ccc(SCC(=O)Nc3ccc4c(c3)CCC4)nc2)n1 49405543 IYTIBDNANNFHKM-UHFFFAOYSA-N 394.500 4.304 0 40 GIAB COc1ccc(-c2csc3ncnc(N4CCC(N5CCCC5)CC4)c23)cc1 52405791 OERPSEYHFBUAHH-UHFFFAOYSA-N 394.544 4.432 0 40 GIAB Cc1cc(NC(=O)c2cc(F)ccc2Br)n(-c2ccccc2F)n1 58157262 SCVZOXKRHQOMDP-UHFFFAOYSA-N 392.203 4.474 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N(Cc1ccncc1)C[C@H]1CCCO1 58192696 KGJJLDZWLLYJPQ-OAHLLOKOSA-N 379.382 4.314 0 40 GIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1 58983889 VKWAZNJIGQGCCC-ZDUSSCGKSA-N 392.377 4.096 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)c1 59176063 KMCXKYXTFFADAG-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCOCCCn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O 67259173 VOCATQPTYVGGLN-UHFFFAOYSA-N 390.455 4.394 0 40 GIAB Cc1cc(NC(=O)c2cc(Br)c(Br)s2)sn1 72299925 QXMRABKYKZYTMI-UHFFFAOYSA-N 382.102 4.290 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cccc(-c3cccc(F)c3)n2)C1 72349424 GNXDWJXRTUFJIV-LJQANCHMSA-N 375.447 4.231 0 40 GIAB C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)NC[C@@H](O)c1ccc(F)cc1F 78868898 BIVDDBMXMCGCDA-PIGZYNQJSA-N 387.348 4.012 0 40 GIAB Cc1cc(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)c2cnn(C(C)C)c2n1 79076323 IRMVFYFGTINZND-UHFFFAOYSA-N 378.354 4.297 0 40 GIAB COCCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c2ccccc21 79484615 DHRFOBKKXKNLOK-UHFFFAOYSA-N 385.533 4.014 0 40 GIAB Cc1ccccc1NC(=O)c1ccn(-c2ccc3ccc(-c4cnn(C)c4)cn23)n1 96038107 KESFWIFALNTAHN-UHFFFAOYSA-N 396.454 4.086 0 40 GIAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1F 96171043 OTSWZOBSQBDHEF-UHFFFAOYSA-N 398.175 4.408 0 40 GIAB CC(=O)N1CCCC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)C1 96268236 CEVGRGQBQOAYHX-UHFFFAOYSA-N 392.499 4.344 0 40 GIAB CCC(=O)N1CCCC[C@@H]1C(=O)N1CCC(c2c[nH]c3c(CC)cccc23)CC1 97694996 GMTHMCCEIZVRQT-OAQYLSRUSA-N 395.547 4.227 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@H]3C2(C)C)c(C)c1 100251748 XXQKEIOQSLYDIE-SPLOXXLWSA-N 382.533 4.394 0 40 GIAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102282954 IFEOFLSKTFQSHK-ZPFDUUQYSA-N 381.847 4.462 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CSc1ccc2ccccc2c1 108330641 FJCSVQZUHSWFGM-GQIGUUNPSA-N 385.529 4.416 0 40 GIAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118929127 HEWMFRQFEUGQOK-CMGLYEGKSA-N 390.520 4.072 0 40 GIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1ccc(C)cc1C 219539222 FEHRANBQEMUCRP-OAHLLOKOSA-N 385.489 4.231 0 40 GIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1 219553618 FXYKUYBJTJZTPK-KRWDZBQOSA-N 379.460 4.088 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 219599376 YFBZXKUUNCRLMU-KRWDZBQOSA-N 385.851 4.172 0 40 GIAB Cc1cc(C)cc(N(CCCC(=O)NC2CCCCCCC2)S(C)(=O)=O)c1 222571810 IKKZVHWAXKKDER-UHFFFAOYSA-N 394.581 4.079 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223232208 HMLCPHXIUVZPBI-QFIPXVFZSA-N 398.522 4.435 0 40 GIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1Cc1ccccn1 223522077 PFGQQNYHHPUMCR-IRXDYDNUSA-N 386.933 4.364 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)c3cccc(OCc4ccccc4)c3)ccc21 225047534 HDEZTQCPIUTKOU-UHFFFAOYSA-N 390.464 4.431 0 40 GIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(F)c2)sc2c1CCCC2 225389352 XJCSXSYLTYIUND-UHFFFAOYSA-N 377.437 4.204 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225470559 UMKTXDLNJSBBGV-LJQANCHMSA-N 398.572 4.252 0 40 GIAB O=C(CCc1cccc(Cl)c1)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225733568 VCIAGANGMZZCKS-MRXNPFEDSA-N 398.812 4.366 0 40 GIAB COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21 257261447 LHIPJXKPZNPGIB-KVQDAUAASA-N 381.463 4.142 0 40 GIAB COCCn1c(C)c(C)c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c1C 260781509 SVNXKYFPMAQUBX-SMHULIPUSA-N 384.549 4.044 0 40 GIAB Fc1ccc(-c2cnc3n2C[C@@]2(CCN(Cc4ccccc4F)C2)OC3)cc1 306139217 SSICULXSHNCWRX-QFIPXVFZSA-N 381.426 4.003 0 40 GIAB COc1ccc(Cl)cc1/C=C1\S[C](Nc2cc(C)ccc2OC)NC1=O 408809242 KUIKXYPQJYWUQV-UHFFFAOYSA-N 389.884 4.429 0 40 GIAB COCCN1C(=O)S/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)C1=O 409136634 SFTUABWKAARZEO-LFIBNONCSA-N 376.865 4.122 0 40 GIAB O=C(c1cnccn1)N1C[C@H](c2cccc(C(F)(F)F)c2)OCC12CCCC2 575143092 SNKMMRMLAYZUIB-QGZVFWFLSA-N 391.393 4.022 0 40 GIAB O=C(c1cnc(-c2ncccn2)s1)N1CC2(CCCC2)[C@H]1c1ccccc1 584514024 SURMEVBNMCUCAF-QGZVFWFLSA-N 376.485 4.358 0 40 GIAB O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2ccc(Cl)cc2)CCCC1 585148393 VPWNDBJUPUJZJN-UHFFFAOYSA-N 394.906 4.227 0 40 GIAB O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nnc([C@@H]2CCCOC2)o1 643652152 USWZUZPKOXUQFB-OAHLLOKOSA-N 398.846 4.427 0 40 GIAB CC(C)S(=O)(=O)Cc1cccc(NC(=O)NCc2ccc3occc3c2)c1 666066023 PIFYUWPYTUTZLT-UHFFFAOYSA-N 386.473 4.078 0 40 GIAB Cn1nc(C2CC2)cc1C(=O)N1CCC[C@]12CN(c1cccc(F)c1)C(C)(C)C2 1615129869 XDIUORZBGTWWOJ-QHCPKHFHSA-N 396.510 4.100 0 40 GIAB CC[C@@H](C(=O)N1CCC[C@@](O)(COc2ccc(F)cc2)CC1)c1ccccc1 2037912653 TUKZFXVVNFAQLS-GGAORHGYSA-N 385.479 4.142 0 40 GIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(Cl)c2)n2ncnc2N1 937564 RENDEYVXGOEMKW-LJQANCHMSA-N 393.878 4.476 0 40 GIAB CCc1cc(I)ccc1NC(=O)c1cccc(OC)c1 1265063 LNNWAPGYBCWAFY-UHFFFAOYSA-N 381.213 4.115 0 40 GIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1 1366021 FWQLVYACSVEWAJ-KRWDZBQOSA-N 394.393 4.365 0 40 GIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1 2315544 GRLUYGNSDYOPBN-UHFFFAOYSA-N 389.205 4.328 0 40 GIAB O=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1ccccc1 3242872 VRBSHXBVTCKCQZ-UHFFFAOYSA-N 376.408 4.184 0 40 GIAB CCOCc1c(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)oc2ccccc12 3546480 BQPDLBWSWXXALT-HNNXBMFYSA-N 381.428 4.178 0 40 GIAB COc1ccc(CNC(=O)c2cc3ccccc3n2CC(=O)c2ccccc2)cc1 4932273 ZHUMRXHAUBSOHA-UHFFFAOYSA-N 398.462 4.463 0 40 GIAB Cc1cc(Br)ccc1NC(=O)c1cccn(Cc2ccccc2)c1=O 4940303 IHYTWFOYYXMWEH-UHFFFAOYSA-N 397.272 4.220 0 40 GIAB Cn1c(CNC(=O)Nc2cccc(Cl)c2)nnc1SCc1ccccc1 5001692 VZXZINCCCNCGSW-UHFFFAOYSA-N 387.896 4.083 0 40 GIAB CCCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1 5231085 CRZIIOOVCBUYRX-UHFFFAOYSA-N 378.461 4.092 0 40 GIAB COc1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc(OC)c1OC 5393854 UGVKPFXBMRFAJH-UHFFFAOYSA-N 377.853 4.276 0 40 GIAB CC(=O)c1cnn(-c2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1C 5450819 PLBIXKPMGXVURN-UHFFFAOYSA-N 375.476 4.221 0 40 GIAB CC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1 5682158 JZNQRWBXHDLXTE-VFNWGFHPSA-N 385.460 4.015 0 40 GIAB Cc1noc(C)c1C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 6122341 YJOYXTILGXDZKB-UHFFFAOYSA-N 388.423 4.490 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)ccc1C 6235043 YOJGPAAXPNSBPQ-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB Cc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(C)o3)CC(C)(C)C2)o1 6278933 UCNPRAMHIOBYTH-KSFYIVLOSA-N 386.492 4.234 0 40 GIAB CC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 6357068 IXFWUWHTUIYEFB-UHFFFAOYSA-N 393.508 4.323 0 40 GIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Br)s1 6495490 UPJFHFZQOROWRS-UHFFFAOYSA-N 384.642 4.466 0 40 GIAB CN(C(=O)CSc1nnc(Nc2ccccc2F)s1)C1CCCCC1 6650384 MAXJWXFWGCBRIU-UHFFFAOYSA-N 380.514 4.304 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2cccs2)cc1 6679334 HRSVYKNZVOISHP-YVEFUNNKSA-N 385.514 4.414 0 40 GIAB O=C(Cc1ccc(-c2ccccc2)cc1)NCC(=O)Nc1ccc(F)c(F)c1F 6786070 JICYGXZIRSPHDS-UHFFFAOYSA-N 398.384 4.068 0 40 GIAB Cc1ccc(-n2cnnc2S[C@H](C(=O)N(C)C)c2ccccc2)cc1Cl 6980810 KIJWSNHCWXRCLU-KRWDZBQOSA-N 386.908 4.151 0 40 GIAB c1ccc(-c2nnc(CSc3nnc(-c4cccnc4)n3C3CC3)o2)cc1 7081564 LJPSEFBVPAUWBB-UHFFFAOYSA-N 376.445 4.017 0 40 GIAB CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c1C 7982053 FOQUYAMDYUEKKN-UHFFFAOYSA-N 390.439 4.443 0 40 GIAB COCc1c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)oc2ccccc12 7985315 SQBJBNDUUGQNMX-GOSISDBHSA-N 393.439 4.328 0 40 GIAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1 7987756 QPKDXGFJNWDBCW-UHFFFAOYSA-N 384.486 4.104 0 40 GIAB Cc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)no1 8343375 SNTIDCSJLMSITL-LJQANCHMSA-N 388.471 4.092 0 40 GIAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1C(F)(F)F 8496653 WHLYBPXXZVZGMJ-UHFFFAOYSA-N 380.395 4.379 0 40 GIAB CCC(=O)N(c1nnc(SCc2coc(-c3cccs3)n2)s1)C1CC1 9533164 KNOBELKUUSDORG-UHFFFAOYSA-N 392.531 4.452 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)s1 10428561 MYGVABUIPATIDT-UHFFFAOYSA-N 376.441 4.298 0 40 GIAB Cc1ccc2nc(CSc3ncc(-c4ccccc4)n3C3CC3)cc(=O)n2c1 11263860 VVHZEAVCYSVEBS-UHFFFAOYSA-N 388.496 4.494 0 40 GIAB O=C(COc1ccccc1Cc1ccccc1)NCc1cnn(-c2ccccc2)c1 11561073 DLBPAPSWYRKWMJ-UHFFFAOYSA-N 397.478 4.158 0 40 GIAB O=C(Cc1ccccc1F)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12226457 CKECLOXWKAPYCA-UHFFFAOYSA-N 380.341 4.374 0 40 GIAB CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccccc2c1=O 12415713 JJQIPTXBYRVAHS-UHFFFAOYSA-N 398.875 4.412 0 40 GIAB CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CC(C)C)s1 12442958 DAEKULIFCLMIDP-UHFFFAOYSA-N 377.535 4.023 0 40 GIAB C[C@@H](NC(=O)CSc1nnnn1C1CCCCC1)c1cccc2ccccc12 12600855 HXHUMTDTEDBZIC-OAHLLOKOSA-N 395.532 4.301 0 40 GIAB COc1ccccc1[C@H](CNC(=O)c1ccc(Cl)cc1F)N1CCCC1 12768728 AJHXAIPOHIPIFJ-SFHVURJKSA-N 376.859 4.055 0 40 GIAB CC(=O)c1sc(NC(=O)C[C@H]2OC(=O)c3ccccc32)nc1-c1ccccc1 12813963 IPMHUPNGQTWJBO-MRXNPFEDSA-N 392.436 4.253 0 40 GIAB CC(=O)c1ccccc1NC(=O)CN(Cc1ccc2c(c1)OCO2)C1CCCC1 12946344 XJCRTLKGGLNAED-UHFFFAOYSA-N 394.471 4.001 0 40 GIAB CC(C)n1ncc2cc(NC(=O)c3ccc(Br)cc3F)cnc21 13000449 LJSITAYVQAFNCN-UHFFFAOYSA-N 377.217 4.166 0 40 GIAB COc1ccccc1C(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1Cl 14119759 AVUQOJMKMCYLMY-QGZVFWFLSA-N 375.852 4.161 0 40 GIAB CC(=O)NCc1ccc(-c2csc(CC(=O)Nc3ccc(C)cc3C)n2)cc1 14168142 QNWVXWBSWKFZLY-UHFFFAOYSA-N 393.512 4.244 0 40 GIAB O=c1c(Cl)cc(C(F)(F)F)cn1Cc1nc2ccccc2n1C(F)F 14901578 UVCJQLCNTTZKRC-UHFFFAOYSA-N 377.700 4.314 0 40 GIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC)cc3)ccc21 15867628 MBEKYQSVCBHFCU-UHFFFAOYSA-N 399.516 4.229 0 40 GIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc2ccccn12 15973001 FLWCBRQEXFGNSK-CQSZACIVSA-N 395.315 4.260 0 40 GIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 16043237 XPIMRLYLQKZKIJ-YFNKSVMNSA-N 394.515 4.002 0 40 GIAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1CCc1ccccc1 16749751 LSKCMZQLWNTOSM-JOCHJYFZSA-N 397.430 4.287 0 40 GIAB Cc1ccc(CNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 16884404 UANSZSKLADMREX-UHFFFAOYSA-N 386.495 4.317 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccncc2)cc1 17168529 SOZMWMIWGOUZAQ-UHFFFAOYSA-N 385.467 4.488 0 40 GIAB CC(C)C[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 18089437 BIBIMNXLUWFCTR-FHWLQOOXSA-N 384.863 4.065 0 40 GIAB COc1ccc2[nH]c3c(c2c1)CCN1[C@@H](c2ccccc2F)N2CCC31CC2 19330980 AQSJMAFOVHCJLE-QFIPXVFZSA-N 377.463 4.177 0 40 GIAB O=S(=O)(c1cccnc1)N1CCCCC[C@H]1c1cc(-c2cccs2)on1 19339956 ZRCNHNDDDBIAKO-INIZCTEOSA-N 389.502 4.104 0 40 GIAB Cc1ccc(C(=O)COC(=O)c2nccnc2-c2nc3ccccc3s2)s1 19352994 FAWOGISYIMNODX-UHFFFAOYSA-N 395.465 4.163 0 40 GIAB Brc1ccc([C@@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)cc1 19363396 DCJMNODLUBWXRL-NHCUHLMSSA-N 385.349 4.417 0 40 GIAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)CC(C)C)C1 19446212 VYMPMKNKNQZKFK-XMMPIXPASA-N 396.506 4.046 0 40 GIAB CCn1cc(CC(=O)Nc2ccc3c(c2)C[C@H](C)N3C(C)=O)c2ccccc21 19524794 AGJMNLUSOZIZOC-HNNXBMFYSA-N 375.472 4.140 0 40 GIAB Cc1ccc(Cc2ccc([C@H]3CN(C(=O)C4CCCCC4)CCO3)nc2)cc1 19692869 AHQFBFNOSBFKFA-HSZRJFAPSA-N 378.516 4.461 0 40 GIAB CCCCc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 20040381 HKVZRVQQGBDBDL-UHFFFAOYSA-N 380.897 4.306 0 40 GIAB COc1cccc2c1Oc1nc(-c3cccc(OC)c3OC)nc(S)c1C2 20380426 BEERJQOSBBIVPJ-UHFFFAOYSA-N 382.441 4.155 0 40 GIAB CC(C)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 22394336 KHFBBSIGNCZPKU-UHFFFAOYSA-N 396.512 4.222 0 40 GIAB CC(C)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1 23387083 SCLGTFNWJIMCSO-FQEVSTJZSA-N 388.939 4.025 0 40 GIAB CCN(Cc1ccc(OCc2ccccc2)cc1)Cn1ncc2ccccc2c1=O 25488347 CWAYWMGZUKDIOG-UHFFFAOYSA-N 399.494 4.455 0 40 GIAB C[C@H](Cn1cc(Br)cn1)C(=O)Nc1ccc(Cl)cc1Cl 28235795 JMXGCLPCPYGPHU-MRVPVSSYSA-N 377.069 4.227 0 40 GIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCc1ccco1 32841355 CSBXRZOJWXHBNW-UHFFFAOYSA-N 386.455 4.474 0 40 GIAB COc1cc(C)c(S(=O)(=O)N[C@H](c2cccs2)C(C)(C)C)cc1OC 32916392 UJPFSXDLKVJWFQ-QGZVFWFLSA-N 383.535 4.139 0 40 GIAB O=C(CSCc1cc(=O)c2cc(F)ccc2[nH]1)Nc1ccc(Cl)cc1 33063866 SZVOQHCZQPBZME-UHFFFAOYSA-N 376.840 4.193 0 40 GIAB Cc1ccccc1C(=O)NC1CCN(C(=S)Nc2cccc(C)c2C)CC1 35291900 NOQLZKWBUNEOOB-UHFFFAOYSA-N 381.545 4.203 0 40 GIAB CCc1cccc(C)c1-n1nnnc1[C@@](C)(CC)Nc1ccc(OC)c(OC)c1 35622251 CUSNWAOPSMGYBW-JOCHJYFZSA-N 395.507 4.288 0 40 GIAB COc1ccc2sc(N(Cc3ccccc3)C(=O)c3nn(C)cc3C)nc2c1 36701884 PIPVJQAWVNPUTF-UHFFFAOYSA-N 392.484 4.194 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCc3cccc(OC(C)C)c3)CC2)c1 39757949 ZLPJKNJNSNIDNV-UHFFFAOYSA-N 380.532 4.311 0 40 GIAB Cc1nn(C)c2ncc(C(=O)Oc3ccc4ccccc4c3Br)cc12 40040226 HWDLFTGIPQQBFV-UHFFFAOYSA-N 396.244 4.412 0 40 GIAB O=C1CCc2cc(OS(=O)(=O)c3ccccc3-c3ccccc3)ccc2N1 40058660 PVEGBGIPNXAGLZ-UHFFFAOYSA-N 379.437 4.006 0 40 GIAB CCc1sc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)cc1C 40108365 TYJSUBCFRUMCFX-UHFFFAOYSA-N 394.899 4.010 0 40 GIAB Cc1c(Cl)cccc1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccn1 40135526 QSWDXEKMXYKSKK-FQEVSTJZSA-N 386.904 4.454 0 40 GIAB CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1OCC 41077064 RVFYEFPVARSCEY-UHFFFAOYSA-N 379.460 4.371 0 40 GIAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccccc2OC)CC(O)=N3)c1 44916725 KBTDQGCYRPASMH-MRXNPFEDSA-N 392.411 4.316 0 40 GIAB Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3ccccc3O)c2)cc1 48367946 HJHMPRNEBHGERV-UHFFFAOYSA-N 388.467 4.202 0 40 GIAB O=C(Nc1ccccc1F)c1c(O)c2sccc2n(Cc2ccccc2)c1=O 65215632 NXVVBLDGSFICCJ-UHFFFAOYSA-N 394.427 4.208 0 40 GIAB COc1ccc(NC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1 67257328 YTEVQFPTBUHZPV-UHFFFAOYSA-N 383.448 4.331 0 40 GIAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1cccnc1Nc1ccccc1F 71820879 RYPWFKURNXBPJT-KRWDZBQOSA-N 390.462 4.221 0 40 GIAB O=S(=O)(C1=Cc2ccccc2CC1)N(Cc1ccc(F)cc1F)C1CC1 84581787 VJBZMRYOTSQZIA-UHFFFAOYSA-N 375.440 4.246 0 40 GIAB Cc1cc(C)c2nc(NC(=O)[C@H](c3ccccc3F)N3CCOCC3)sc2c1 89582724 LBZYUINPLTZYIR-IBGZPJMESA-N 399.491 4.064 0 40 GIAB O=C(NCc1ccncc1)c1ccn(-c2ccc3ccc(-c4ccccc4)cn23)n1 96155322 VKZGYPVRXUTTSQ-UHFFFAOYSA-N 393.450 4.117 0 40 GIAB O=C1/C(=C\NCc2ccncc2)c2ccccc2C(=O)N1c1ccccc1Cl 105321673 MTXCPLYCFNYIKC-JXAWBTAJSA-N 389.842 4.053 0 40 GIAB Cc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 121299910 RAQPBELYLGQLEI-UHFFFAOYSA-N 398.459 4.496 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 222402473 RSHYFMWZIVYOCO-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CC[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223071956 VWAYMSOCKAVTSX-QHCPKHFHSA-N 378.516 4.283 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCC(C)C 223196278 BHMYZNLEURIWJJ-JOCHJYFZSA-N 398.522 4.338 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1N1CCCC1=O 224248849 BVZWRNMDDCGDFA-KRWDZBQOSA-N 392.499 4.407 0 40 GIAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(C(C)(C)C)cc1 224614574 PTQMACMJUPWTSU-LJQANCHMSA-N 385.504 4.345 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225054043 FAFVMGTVXLWMRV-RBUKOAKNSA-N 398.572 4.419 0 40 GIAB CCc1ccc(OCCNC(=O)[C@H](CC)Oc2ccc3c(c2)CCCC3)cc1 225163781 LYFGMLCQVHOVCD-QHCPKHFHSA-N 381.516 4.480 0 40 GIAB COC(=O)c1cc(NC(=S)NCCSC2CCCCC2)ccc1Cl 225358180 DSXVZOMEYDTFSJ-UHFFFAOYSA-N 386.970 4.479 0 40 GIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2)no1 225470530 XAYDPPLUZRPKOS-MRXNPFEDSA-N 391.471 4.041 0 40 GIAB CC(C)OC(=O)c1cc(N)ccc1Nc1ccc(I)cc1 225472045 BYBBLFWMBSFJOF-UHFFFAOYSA-N 396.228 4.182 0 40 GIAB CCOC(=O)c1cc(NC(=O)C2(OCC)CCCC2)ccc1O[C@H](C)CC 225828793 DZWWCIMPLCPCCH-OAHLLOKOSA-N 377.481 4.328 0 40 GIAB COc1ccc(Cl)cc1C(=O)NC[C@@](O)(c1ccsc1)c1cccs1 245131244 VKMYOBAIGRDRDD-GOSISDBHSA-N 393.917 4.138 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 245225225 PXNNOTNHODLLFS-WGMIIJIISA-N 381.495 4.112 0 40 GIAB Cc1noc([C@H]2CN(C(=O)c3nc4ccccc4s3)C[C@@H]2c2ccccc2)n1 252492562 MPHUMWSSJAVNFF-CVEARBPZSA-N 390.468 4.011 0 40 GIAB C[C@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCc2ccccc2C1 253400319 LDKZZKWADLZROZ-ZDUSSCGKSA-N 382.847 4.247 0 40 GIAB biogenic,in-vitro Cc1noc([C@@H]2CN(C(=O)c3ccc(-n4cccc4)cc3)C[C@H]2c2ccccc2)n1 253408514 YBBBPAVYGQRSCX-FCHUYYIVSA-N 398.466 4.192 0 40 GIAB O=C(CN1CCCCC1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257227453 FPJOXTFKGUPAQZ-LJQANCHMSA-N 387.911 4.068 0 40 GIAB Cc1cc([C@@H]2CCCCN2Cc2ncccc2F)nc(-c2c(C)noc2C)n1 257296498 RDCXFWPQTCHOCX-IBGZPJMESA-N 381.455 4.318 0 40 GIAB CCC[C@](C)(OC)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 260814519 KFEQPNZZPGPXTK-SPEDKVCISA-N 376.541 4.187 0 40 GIAB Cc1ccc(CN2C[C@@H]3c4cc(-c5ccco5)ccc4S(=O)(=O)[C@@H]3C2)s1 306129573 IHCPDSURUBLFDO-YLJYHZDGSA-N 385.510 4.072 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1C(=O)N1CCCCC1 408623571 PBNSXPVNXFNQAK-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCC(C)CC2)cc1 408678744 UYQJNLIBJYQIIK-UHFFFAOYSA-N 390.483 4.446 0 40 GIAB O=C(c1ccc(Cl)c2ncccc12)N1CC[C@@](CO)(Cc2ccc(F)cc2)C1 558576141 BNAGTKMHBGXXHG-JOCHJYFZSA-N 398.865 4.095 0 40 GIAB CCOc1ccc(-c2noc([C@@H]3Cc4ccccc4N3C(C)=O)n2)cc1Cl 585081068 BMIZLHYKWKVWRA-KRWDZBQOSA-N 383.835 4.439 0 40 GIAB Cn1cc(-c2ccncc2)c(-c2ccc(CNC(=O)c3ccccc3F)cc2)n1 585164868 MBAVWQRJJMKONY-UHFFFAOYSA-N 386.430 4.218 0 40 GIAB O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1cc(O)nc2ccc(F)cc12 606183553 DVXNLYMANSWGPM-SFHVURJKSA-N 392.390 4.060 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C[C@H]2C)C1 622821776 RGZLGAHPYLQUHA-YZGWKJHDSA-N 392.499 4.160 0 40 GIAB CCc1nc(NC(=O)N2CCC(c3ccc4cccnc4n3)CC2)sc1C 654009824 LMNUXJKEVPIFKN-UHFFFAOYSA-N 381.505 4.369 0 40 GIAB CCn1cc([C@@H]2OCC[C@H]2CN2CC[C@@H](c3cc(C)c(Cl)cc3O)C2)cn1 668678444 JYMJKIUALQTHLH-VWKPWSFCSA-N 389.927 4.138 0 40 GIAB CC(C)c1ccc(CN2CCC3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cc1 1615154318 HBLLQQXVYYINRK-UHFFFAOYSA-N 396.506 4.347 0 40 GIAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1csc2ccccc12 1655975073 FAVAXZXRRGFOCJ-SFHVURJKSA-N 383.494 4.066 0 40 GIAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)CCC4)c1 2314314 VHJMIRZFMGQBJW-UHFFFAOYSA-N 396.541 4.393 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3O)ccc21 2636738 NXEFAKUQYAOKFD-UHFFFAOYSA-N 388.423 4.316 0 40 GIAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccc(F)cc2F)cc1 2723216 AFNCQCAESOFYEA-UHFFFAOYSA-N 389.427 4.280 0 40 GIAB CCCCn1nc(C(=O)Nc2nnc(C(CC)CC)s2)c2ccccc2c1=O 3399586 WCKREKGJZQDSMH-UHFFFAOYSA-N 399.520 4.204 0 40 GIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 3402825 JNWXMCPDYLQILY-UHFFFAOYSA-N 392.440 4.151 0 40 GIAB CC1(C)Cc2cccc(Oc3cnn(Cc4ccccc4)c(=O)c3Cl)c2O1 3425038 ZRVKMEVZQBREPU-UHFFFAOYSA-N 382.847 4.451 0 40 GIAB COc1ccccc1Nc1nnc(SCC(=O)N(C)c2ccccc2)s1 3494581 CJZJMQKTNYZLOW-UHFFFAOYSA-N 386.502 4.045 0 40 GIAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc(OC(F)(F)F)cc1 3534034 UOQLUVAMHFXGBJ-UHFFFAOYSA-N 388.345 4.107 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)c1OC 4120614 CJXHWGGVTRXENJ-UHFFFAOYSA-N 390.892 4.102 0 40 GIAB COc1ccc(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)cc1 4355809 AECYHGPXIGWDLP-UHFFFAOYSA-N 387.411 4.161 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccc(F)c(F)c4)n3n2)c1 4374654 HAEXXPCFKOKLOI-UHFFFAOYSA-N 398.438 4.017 0 40 GIAB Cc1ccc2c(nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)c1C 4499014 WCHZOQHSEBQBOP-VIZOYTHASA-N 375.280 4.381 0 40 GIAB CCN(CC)CCNC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1 4689794 BMNFAAOXQSEZPD-UHFFFAOYSA-N 387.336 4.265 0 40 GIAB C[C@@]12C[C@@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2 4852795 MPFQMDIIOVBYBY-CXAGYDPISA-N 395.203 4.497 0 40 GIAB COc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1ccc(F)cc1 5019708 CSBFXKNAYGKCJI-QGZVFWFLSA-N 379.859 4.335 0 40 GIAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2cccs2)c1 5259090 HZPDGPMIPCKQEC-UHFFFAOYSA-N 379.416 4.147 0 40 GIAB COC(=O)c1ccc(CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 5333401 ZHUCAMBJUUORTC-UHFFFAOYSA-N 383.448 4.498 0 40 GIAB COc1ccc(C2=NO[C@@H](COc3ccc(Cl)c4cccnc34)C2)cc1OC 5390579 HHPNFRYYBDRYME-CQSZACIVSA-N 398.846 4.477 0 40 GIAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 5516254 VEMSTSLRXQWXAU-GOTSBHOMSA-N 393.450 4.194 0 40 GIAB CCCC(=O)OCCNc1c(C(=O)OCC)cnc2c(Cl)c(Cl)ccc12 5844699 MHGFICBAEOKIRA-UHFFFAOYSA-N 399.274 4.474 0 40 GIAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(C)n1C 6531975 LGOKGBPSNUCUNG-UHFFFAOYSA-N 380.517 4.134 0 40 GIAB CCCC(=O)Nc1ccc(OCc2nc(-c3ccccc3)no2)c(C(C)=O)c1 6610103 KDOWPFSOUHXPRN-UHFFFAOYSA-N 379.416 4.257 0 40 GIAB Cc1cccc(OCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1C 6790215 BWQMVAVOLCNPTJ-UHFFFAOYSA-N 396.468 4.216 0 40 GIAB CCOc1ccc2nc(NC(=O)c3cc(=O)c4ccc(C)cc4o3)sc2c1 6811424 QAFBOAFVTUGYMA-UHFFFAOYSA-N 380.425 4.362 0 40 GIAB CCCCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1F 7262139 SUGRMDNRWLCZQU-UHFFFAOYSA-N 389.862 4.457 0 40 GIAB C[C@@H](NC(=O)c1ccc(COc2ccccc2)o1)c1ccc2c(c1)OCCO2 8072634 JAWLDIDLKCJJSL-OAHLLOKOSA-N 379.412 4.121 0 40 GIAB CCN(c1ccc(-c2csc(-c3ccc(OC)cc3)n2)cc1)S(C)(=O)=O 8209187 COOQUWBBXWCNMU-UHFFFAOYSA-N 388.514 4.272 0 40 GIAB CCOc1cc(CNC(C)(C)CO)cc(Cl)c1OCc1ccc(F)cc1 8253985 IGWGKFJCZRBNSD-UHFFFAOYSA-N 381.875 4.317 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3ccccc3o2)cc1 8276136 YHYZRLGLCAOXAF-UHFFFAOYSA-N 378.384 4.369 0 40 GIAB COCCCNC(=O)c1ccccc1NC(=O)CCc1ccc(C(C)C)cc1 10333254 DCTVRFYYIWCSJV-UHFFFAOYSA-N 382.504 4.148 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccccc2OC(F)(F)F)N1C[C@H]1CCCO1 12810029 IRWWXDIGDBHUHS-ACJLOTCBSA-N 392.377 4.331 0 40 GIAB COc1ccc(NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1Cl 12889474 LAWBKZLTMSRZPZ-CQSZACIVSA-N 378.881 4.044 0 40 GIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4nccs4)c(C)c3cc2c1C 12891987 URBSUGPZGIVEEI-UHFFFAOYSA-N 382.441 4.411 0 40 GIAB biogenic COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c(OC)c1 13001825 BZSOMUFCHMJNJS-UHFFFAOYSA-N 382.441 4.015 0 40 GIAB O=C(Cc1ccsc1)N[C@H]1CCCc2c1cnn2Cc1ccccc1Cl 13992433 OYNCMWAPPIFRFS-SFHVURJKSA-N 385.920 4.383 0 40 GIAB COc1ccc([C@H](CNC(=O)c2cc3c(s2)CC[C@@H](C)C3)N2CCCC2)cc1 14701034 WKPNCKXXQVJSLT-UZLBHIALSA-N 398.572 4.448 0 40 GIAB CC(=O)c1ccccc1NC(=O)CCCSc1nncn1-c1ccccc1F 18452484 ZTXZMPAJNMUJLK-UHFFFAOYSA-N 398.463 4.120 0 40 GIAB CCOc1ccc(O[C@@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc1 19533574 PAEPFOKBUZGKRA-INIZCTEOSA-N 393.487 4.135 0 40 GIAB Cc1ccc(Cc2ccc([C@H]3CN(Cc4cnc(C)s4)CCO3)nc2)cc1 19692271 HEELEBPWEVIEAC-JOCHJYFZSA-N 379.529 4.319 0 40 GIAB COc1ccc(-c2nnc3sc(CN4CCc5ccccc5C4)cn23)cc1 20605394 XSSCSRUAJDSMFC-UHFFFAOYSA-N 376.485 4.025 0 40 GIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cc(Br)ccc1O 24154515 LIEJFXCINLNRGU-UHFFFAOYSA-N 386.192 4.028 0 40 GIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)c(Cl)c1 24683827 HMMMOSAISUGHNV-AWEZNQCLSA-N 390.892 4.358 0 40 GIAB CN(CCOc1ccc(Cl)cc1)Cc1nc(O)c2oc3ccccc3c2n1 24812514 WBJQUJTWVASGQR-UHFFFAOYSA-N 383.835 4.246 0 40 GIAB Cc1ccc([C@H](CNC(=O)CCc2ccc(C(C)(C)C)cc2)N2CCOCC2)o1 25398870 POJKIDLRVPQKKK-NRFANRHFSA-N 398.547 4.008 0 40 GIAB O[C@H](CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1 28260659 JBHHHGAIYZWTAK-HXUWFJFHSA-N 396.428 4.086 0 40 GIAB Cc1ccc2c(=O)cc(C(=O)NC[C@@H](c3cccs3)N3CCCCC3)oc2c1 28291683 UJFIDQRFKLRIIS-KRWDZBQOSA-N 396.512 4.120 0 40 GIAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(C(=O)N2CCCC2)c1 29280883 HHZQDXLDEIRLQT-UHFFFAOYSA-N 390.483 4.013 0 40 GIAB COc1ccc(OCCOC(=O)c2csc(COc3ccc(C)cc3)n2)cc1 30404821 HMYQDDKYUPFWDQ-UHFFFAOYSA-N 399.468 4.275 0 40 GIAB COc1ccc(S[C@H](C)C(=O)NCCSc2ccccc2)cc1OC 30754389 NHLSTCATILYRKJ-CQSZACIVSA-N 377.531 4.093 0 40 GIAB CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 30855237 KHFUUVLWCPQNFX-UHFFFAOYSA-N 394.924 4.369 0 40 GIAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nc3cc(Cl)ccc3o1)C2 32073416 VSWIQMUIYJQUAK-INIZCTEOSA-N 375.833 4.398 0 40 GIAB CCN(C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 32369577 FQLBYCNHHUKFQU-UHFFFAOYSA-N 386.498 4.216 0 40 GIAB COc1ccccc1[C@@H](CNC(=O)c1cc2c(s1)CC[C@@H](C)C2)N1CCCC1 32688920 RYUDAEZDJXKODK-VQIMIIECSA-N 398.572 4.448 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc(OC)c(OCc2cccnc2)c1 32832185 VRTAHSXDYGOPAX-UHFFFAOYSA-N 378.428 4.320 0 40 GIAB C[C@H](c1cccs1)N(C)C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 32842026 MERMIPORRGXEJF-NOCBQHASSA-N 388.577 4.380 0 40 GIAB CC(C)/N=c1\ccccn1C(=O)Cc1csc(Cc2cccc(Cl)c2)n1 36760410 OQBJLBQPYUWUNS-RELWKKBWSA-N 385.920 4.381 0 40 GIAB CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCSc2ccc(Cl)cc21 40073911 UEMBNICLBSRFBP-GJZGRUSLSA-N 380.941 4.030 0 40 GIAB Cc1nc2nc3ccn([C@H]4CCCC[C@@H]4C)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398548 OMNAQROCNLFTHF-UGSOOPFHSA-N 391.450 4.305 0 40 GIAB C[C@@H]1Cc2cc(CN(CCCn3ccnc3)Cc3ccccc3F)ccc2O1 43277864 IFWBOHUNBMDNKM-GOSISDBHSA-N 379.479 4.438 0 40 GIAB O=C(CN1CCc2sccc2C1)N1c2ccccc2OC[C@@H]1c1ccccc1 57435551 JBMZTBWRJFGTRI-HXUWFJFHSA-N 390.508 4.273 0 40 GIAB Cc1noc(C2CCN(C(=O)N[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 61865659 PHNNNTWEHUQOSP-FQEVSTJZSA-N 394.450 4.196 0 40 GIAB Cc1nc(COc2ccc(C(=O)N3CCCCC[C@@H]3c3cccn3C)cc2)no1 69642507 PXUMSXVLCMLWGN-HXUWFJFHSA-N 394.475 4.053 0 40 GIAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(CCc3ccccc3)C2)cc1 72345927 KBQJRSDNAFLTAJ-FQEVSTJZSA-N 388.515 4.157 0 40 GIAB Nc1ncc(-c2ccccc2F)c([C@@H]2CCCCN2C(=O)Cc2ccccc2)n1 72376890 NRNYUZAHFNVIML-FQEVSTJZSA-N 390.462 4.161 0 40 GIAB Cc1cccc(Nc2cc(C[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncn2)n1 72383456 ZLSZHONPFSJJDZ-MRXNPFEDSA-N 383.496 4.113 0 40 GIAB COc1ccc(CCC(=O)N(CCc2cccs2)Cc2cccnc2)cc1 77183807 FJGNVHDXIRSEGF-UHFFFAOYSA-N 380.513 4.356 0 40 GIAB CC(C)Oc1ccc(C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)cc1 79480464 VSJKJWKPGVZZQP-UHFFFAOYSA-N 391.427 4.012 0 40 GIAB O=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1OC1CCCC1 89768301 LKHBZSSVZYVKON-SFHVURJKSA-N 394.393 4.280 0 40 GIAB O=S(=O)(CCCN[C@@H](Cc1ccccc1)c1ccccc1)c1ccccc1 89830191 LWDRUYAQNDHQBQ-QHCPKHFHSA-N 379.525 4.424 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1 89969548 WKGZEXDAEKRHTK-UHFFFAOYSA-N 394.496 4.463 0 40 GIAB CC(C)N1CCC[C@@H](CNC(=O)COc2ccc(Oc3ccccc3)cc2)C1 95389762 LBTQCUUWDXPFGP-IBGZPJMESA-N 382.504 4.094 0 40 GIAB Clc1ccc(Br)c2ccc(N3CCC(n4cncn4)CC3)nc12 95462957 DNRKOFRFOGNHTQ-UHFFFAOYSA-N 392.688 4.084 0 40 GIAB CN(C)C(=O)Nc1cccc(C(=O)Nc2ncccc2OCC2CCCCC2)c1 95960754 SGIMMSKTABCPRK-UHFFFAOYSA-N 396.491 4.387 0 40 GIAB COc1cc(C)sc1C(=O)O[C@H](C)c1nc2ncc(Br)cc2[nH]1 95979107 VSLGZSZUGWXVCP-MRVPVSSYSA-N 396.266 4.017 0 40 GIAB CCCOc1c(Cl)cc(/C=C/C(=O)NC[C@@H]2CCO[C@H](C)C2)cc1OC 95983315 MVWKLGVFKWEFPX-QNQFUXMYSA-N 381.900 4.082 0 40 GIAB Cc1nnc(CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 96003436 FVNIOCJJBWFYAI-UHFFFAOYSA-N 389.565 4.396 0 40 GIAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(I)cc1)CC2=O 100746430 WFNHRHRZROAYQH-IRXDYDNUSA-N 397.256 4.015 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(Nc2ccccc2F)s1 102388146 DCGIUIZBOQWUAK-MBNYWOFBSA-N 394.541 4.454 0 40 GIAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1 217525163 URXMMHMOJPBZCS-LSDHHAIUSA-N 390.505 4.025 0 40 GIAB CN(C)c1cccc(C(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)c1 219323221 QDIJJNYZIMRJPS-IBGZPJMESA-N 376.472 4.351 0 40 GIAB COc1cc2ccccc2cc1C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 219396309 VMULNGFNTQAOMH-UHFFFAOYSA-N 387.439 4.479 0 40 GIAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220558457 LIWUJEMITRJZCV-FQEVSTJZSA-N 388.533 4.104 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1 222628208 HCRKUPDYFHNRHV-GOSISDBHSA-N 398.572 4.252 0 40 GIAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(-c2ccccc2C)[nH]n1 223263342 OSOICEKLVVDCNP-UHFFFAOYSA-N 385.489 4.318 0 40 GIAB O=C(NCc1ccccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1 223707423 DSHJLGMEEDLWRO-UYRXBGFRSA-N 396.899 4.489 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223761085 NCFSROXRQHZLFS-UTKZUKDTSA-N 384.495 4.090 0 40 GIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224110128 LUJABLMXJNSHGD-KRWDZBQOSA-N 386.923 4.072 0 40 GIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c1 224113887 ANGZSGYYPWHBAT-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB Cc1nc(Oc2ccccc2)nc(C)c1NC(=O)c1ccc(Br)o1 224340347 PQYRVGXIRKVNGL-UHFFFAOYSA-N 388.221 4.494 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccs1 224539537 ABITUTIIVYKPJM-UHFFFAOYSA-N 392.889 4.455 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224554275 ZZBZTWCIHGSRPJ-QFIPXVFZSA-N 380.532 4.117 0 40 GIAB CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224893450 PUGFCEFRHRLFQB-UHFFFAOYSA-N 387.288 4.167 0 40 GIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225491053 ZTFSGLOGJVFZRZ-DYESRHJHSA-N 384.495 4.090 0 40 GIAB COc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1cccc(N2CCCC2=O)c1 225705293 HXMPVDCFSMYRCT-FQEVSTJZSA-N 395.528 4.186 0 40 GIAB COc1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(C)cc2)n1 225942688 RUAZKBDKUXYZMP-UHFFFAOYSA-N 380.473 4.073 0 40 GIAB Fc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5ccncc5)C4)nn3c2)c1 306136670 PZMRNTWOBAQDFQ-FQEVSTJZSA-N 387.462 4.310 0 40 GIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 408562250 OIQAGXVABFGHNX-UHFFFAOYSA-N 393.896 4.077 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3)C(=O)[C@@H]2C1 408681948 JVZRRHYUVAIPJM-SJLPKXTDSA-N 394.858 4.438 0 40 GIAB Cc1ccc(-c2nnc(CN(C)C(=O)c3ccccc3Br)o2)cc1 408714205 LDSGNFQMWXOQLA-UHFFFAOYSA-N 386.249 4.080 0 40 GIAB COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(C)c(C)c3)C2=O)cc1 408973235 KQORDHZVYWFZKN-WOJGMQOQSA-N 396.468 4.196 0 40 GIAB CC(C)c1c(NC(=O)N2CC[C@@H](n3cccn3)C2)cnn1-c1ccc(Cl)cc1 516827176 QIHPAYYELRVABQ-QGZVFWFLSA-N 398.898 4.325 0 40 GIAB CCOCCOc1ccc(S(=O)(=O)N(C)[C@H](C)c2ccccc2Cl)cc1 518691526 JKJFMRSAUYKHCK-OAHLLOKOSA-N 397.924 4.137 0 40 GIAB COc1cc2c(cc1OC)[C@H](NC(=O)C[C@@H](c1ccsc1)n1cccc1)CC2 524734070 STMYQGIGFBTSTM-MOPGFXCFSA-N 396.512 4.350 0 40 GIAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCN2c3ccccc3C[C@@H]2C1 555119374 GUUKDKVJBVYDHA-LJQANCHMSA-N 385.511 4.324 0 40 GIAB O=C(NC[C@@H](c1cccs1)n1cccn1)c1csc(-c2ccccc2)n1 575614576 XJRWRKDZYWAHHQ-INIZCTEOSA-N 380.498 4.088 0 40 GIAB COc1ccc2nc(C(F)(F)F)nc(N3CCCC[C@@H]3c3ncc[nH]3)c2c1 585083234 DHWSNACMANXHKV-CQSZACIVSA-N 377.370 4.112 0 40 GIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)C1 585100260 NYWWTIAEKGPPQR-USXIJHARSA-N 382.426 4.232 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)N2CCC(C3CCCC3)CC2)CC1 608267704 NGRCFRVTHPYBFX-UHFFFAOYSA-N 384.568 4.263 0 40 GIAB O=C(Nc1nnc(-c2c(F)cccc2F)s1)c1cccc(Br)c1 1544004383 QNGLHAKELIZDDA-UHFFFAOYSA-N 396.216 4.498 0 40 GIAB CCOC(=O)[C@]1(CCNc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 1772715321 WFCWTHQFHWBYHO-NRFANRHFSA-N 376.497 4.069 0 40 GIAB CC(C)(C)c1ccc(OCC2CCN(c3nc4cnccc4s3)CC2)nn1 1775969325 LHRKJCAVGBMIJB-UHFFFAOYSA-N 383.521 4.074 0 40 GIAB O=C(c1ccc(C(F)(F)F)nc1)N1CC(n2c(C3CC3)nc3ccccc32)C1 1775971221 YDNVYWCZRJLNNH-UHFFFAOYSA-N 386.377 4.025 0 40 GIAB O=C(O)[C@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1cccc(Cl)c1 729450 OMXGENZGYLGXLC-GDBMZVCRSA-N 382.268 4.334 0 40 GIAB CC1(C)C[C@@]2(C[C@H](c3ccccc3Cl)c3ccc(O)cc3O2)NC(=S)N1 885495 UCGKZBPRBWAQLD-QRWLVFNGSA-N 388.920 4.303 0 40 GIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CNc2ccc(Cl)cc2)o1 897296 NEOJGYUOWQSXKY-BETUJISGSA-N 394.928 4.217 0 40 GIAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3F)n12 928499 FXHMDLUSACSNGO-UHFFFAOYSA-N 396.447 4.069 0 40 GIAB COc1ccccc1/C=C/C(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1 941543 JJKNYLPKXNWFBU-XNTDXEJSSA-N 399.402 4.115 0 40 GIAB CCOC(=O)c1nc(Nc2ccc(C(=O)OC(C)C)cc2)c2ccccc2n1 956527 VOLXNVPDILBQLN-UHFFFAOYSA-N 379.416 4.115 0 40 GIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1049571 MRGKJCXNPAQRCF-GOSISDBHSA-N 384.495 4.374 0 40 GIAB CC1(C)C[C@]2(C[C@@H](c3ccccc3Cl)Oc3cc(O)ccc32)NC(=S)N1 1085806 NEPHEOXASRSHLW-PXNSSMCTSA-N 388.920 4.411 0 40 GIAB Cc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 1347224 QZOSIODCZRPIIF-NTCAYCPXSA-N 395.462 4.405 0 40 GIAB CCOCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2361942 PVZZXWCZDSBRDU-UHFFFAOYSA-N 386.542 4.455 0 40 GIAB O=C(c1ccc(Br)cc1)c1ccc(I)cc1 2566484 UMGWCDAZOGRUKT-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3354805 RUCVFHQVAXNKOD-UHFFFAOYSA-N 382.794 4.090 0 40 GIAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CNCc2ccc(Cl)cc2)cc1 3381677 XDUZUURWEQVDOT-OAQYLSRUSA-N 395.886 4.101 0 40 GIAB C[C@H](NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc(F)cc1 3417403 CYBGDHDGBSFOJA-AWEZNQCLSA-N 395.430 4.024 0 40 GIAB Cc1cc2cc(CCNC(=O)c3cc(Cl)ccc3Cl)c(=O)[nH]c2cc1C 4225175 XQPDMWZXIQROEQ-UHFFFAOYSA-N 389.282 4.424 0 40 GIAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccc(C(C)(C)C)cc1 5075944 WUEWLRDNMQAXON-UHFFFAOYSA-N 386.517 4.085 0 40 GIAB C[C@@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NC1CC1 5448100 IUKUPELNFJTAQQ-CQSZACIVSA-N 389.536 4.130 0 40 GIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(Br)cc1Cl 5602601 XCXPHODBETUFJK-UHFFFAOYSA-N 390.686 4.220 0 40 GIAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1 6472426 MRDUNZRJYZSXFM-UHFFFAOYSA-N 388.418 4.030 0 40 GIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](/C(C)=C/c2ccccc2)N3)C1 6732663 FCSUBAQQRFMIAW-IYPOZPNPSA-N 397.500 4.422 0 40 GIAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(C(C)C)cc1 6752827 LOEJRKXBMJCSDC-JOCHJYFZSA-N 391.471 4.097 0 40 GIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1ncccn1 6912779 HVIBISNVIKWFRC-UHFFFAOYSA-N 399.497 4.113 0 40 GIAB COc1cc(COC(=O)c2c(NC(C)=O)sc(C)c2C)ccc1OC(F)F 7313900 RCHREIPAABAYKY-UHFFFAOYSA-N 399.415 4.290 0 40 GIAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2C)cc1Br 7343474 DFKWNVDPBCNILY-UHFFFAOYSA-N 390.306 4.375 0 40 GIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1 7596917 DMVKFGBHHDEACC-OAQYLSRUSA-N 395.480 4.126 0 40 GIAB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(N2CCCC2=O)cc1 7736764 UMJRIUKZSTZULC-UHFFFAOYSA-N 377.271 4.392 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCCO3)N1c1ccc(F)cc1 8183692 HQBOBOVQVUYPMW-NRFANRHFSA-N 376.387 4.368 0 40 GIAB COc1cc(CNn2cn[nH]c2=S)ccc1OCc1ccc(F)cc1Cl 8471788 QNJMYBJIFGVYOR-UHFFFAOYSA-N 394.859 4.064 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)Nc4ccccn4)c(C)c3cc12 8792587 LCHBYMZHKLICOS-UHFFFAOYSA-N 376.412 4.431 0 40 GIAB biogenic CCOC(=O)c1sc(NC(=O)CN(C)Cc2ccc(Cl)s2)cc1C 10128640 NNFIPTRLYOIYHE-UHFFFAOYSA-N 386.926 4.019 0 40 GIAB O=S(=O)(c1cc(F)cc(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 10510667 FSSMYBKMAZGLEW-GFCCVEGCSA-N 394.468 4.143 0 40 GIAB Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccccc1I)C2 11326589 XALHTCDIKUGELA-HNNXBMFYSA-N 395.265 4.255 0 40 GIAB COc1cc(OC)cc(C(=O)NCc2ccccc2COc2ccccc2)c1 11454158 DNARUKMCHGIHKH-UHFFFAOYSA-N 377.440 4.213 0 40 GIAB COc1ccc(-c2nc(C(=O)NCc3ccc(C)c(F)c3)cs2)cc1OC 12488833 CECKTCRIYDPHSF-UHFFFAOYSA-N 386.448 4.205 0 40 GIAB CCN(CC)C(=O)c1cccc(NC(=O)/C=C/c2c(C)nc3sc(C)cn23)c1 12580246 PQUHLYAHCRYDQN-ZHACJKMWSA-N 396.516 4.147 0 40 GIAB CSc1nc(C)c(CCC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)c(C)n1 12853443 HJTGTZLYDGITQA-LJQANCHMSA-N 375.513 4.401 0 40 GIAB CC(C)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1 12881715 DXCYSKFMBIQFLT-UHFFFAOYSA-N 381.501 4.168 0 40 GIAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4cccs4)cc3)nn2)n1 13009687 LZFBZMKWETURIH-UHFFFAOYSA-N 376.445 4.028 0 40 GIAB O=C(CC1(C(=O)O)CCCCC1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13249326 JHOFBHWOOYIXBJ-UHFFFAOYSA-N 396.491 4.035 0 40 GIAB CCCOc1ccccc1NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O 14185659 RGJMHFQOVUWVRA-UHFFFAOYSA-N 395.455 4.470 0 40 GIAB CN(Cc1c(F)cccc1Cl)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2 14700750 JRYJQAAZRCTCQW-IBGZPJMESA-N 390.867 4.067 0 40 GIAB Cc1ccccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 16504852 HYRGFNCULHOQKF-UHFFFAOYSA-N 398.459 4.116 0 40 GIAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(I)cc1 17155746 OEJDDDRBTBCMRH-ZDUSSCGKSA-N 379.241 4.042 0 40 GIAB Cc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cc(C(C)C)no2)n1 19286796 GTFGDWWGXKNIFI-LJQANCHMSA-N 391.475 4.326 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC)C1 19498593 XCHRWVNHZBARQW-XMMPIXPASA-N 378.516 4.051 0 40 GIAB CC[C@@H](C)Oc1ccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1 20141902 DPOOZXQVYMXYTA-LLVKDONJSA-N 377.824 4.476 0 40 GIAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)o1 23055072 FEELKTDURQMBFG-USHNUTGLSA-N 379.435 4.195 0 40 GIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C(F)(F)F)cn1 25747827 RSOJSFPDLSFJSM-UHFFFAOYSA-N 378.181 4.482 0 40 GIAB CCCN(CCC)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 27270626 GHNUKCPWAFHXBZ-UHFFFAOYSA-N 384.520 4.031 0 40 GIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(F)cccc2s1 31173838 CDYYFIAWZLGRII-UHFFFAOYSA-N 392.402 4.419 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(C(F)(F)F)nc1 31982811 WTUUCDQJRIUZHY-UHFFFAOYSA-N 398.406 4.069 0 40 GIAB COc1ccc(C[C@@H](NC(=O)c2ccc(C)n2C)c2ccc(OC)cc2)cc1 32209773 AFYWWFVHSCXSMN-OAQYLSRUSA-N 378.472 4.065 0 40 GIAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(NC(=O)C4CC4)cc3)on2)cc1 32833511 GLLNCPJOVHLGIL-HNNXBMFYSA-N 389.455 4.490 0 40 GIAB CSCc1c(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)oc2ccccc12 32994723 OWDPLSRUEIXWLG-UHFFFAOYSA-N 383.425 4.479 0 40 GIAB CCOC(=O)C1=C(C)N=C(SCC(C)C)N[C@H]1c1ccccc1OCC 33698930 ZOGLCKPMGUHFIM-SFHVURJKSA-N 376.522 4.312 0 40 GIAB Cc1ccc(C(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1 36234999 YRDUBNVKRQFKPL-UHFFFAOYSA-N 377.513 4.123 0 40 GIAB O=C(NC[C@H]1CCCc2ccccc21)c1ccccc1I 40059916 MPPXACRGSLLPOZ-CQSZACIVSA-N 391.252 4.141 0 40 GIAB CCOC(=O)c1cc2cc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)ccc2s1 40082319 WDQBCDKKIXNZRC-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 40104778 QJUZQWAQSHDNHU-HXUWFJFHSA-N 381.476 4.248 0 40 GIAB Cc1nnc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)s1 40140570 FFROUQTWIDOERY-UHFFFAOYSA-N 394.250 4.033 0 40 GIAB COCc1cc(NC(=O)c2sc3nc(C)cc(C)c3c2C)cc2c1OCOC2 40150675 MBFPNKNJSMSSCW-UHFFFAOYSA-N 398.484 4.487 0 40 GIAB OC1=Nc2c(ncn2-c2cccc(Br)c2)[C@@H](c2cccc(O)c2)C1 40266184 LJARNQSXOKDSLW-OAHLLOKOSA-N 384.233 4.464 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4)c32)c(OC)c1 40309318 ZBIDISVUFDDCLU-MRXNPFEDSA-N 392.411 4.316 0 40 GIAB biogenic O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)[C@H]1C[C@@H]1c1ccc(F)cc1 46369427 DRBQWIHTXMDTTC-MOPGFXCFSA-N 396.849 4.431 0 40 GIAB Cc1cc(=O)oc2cc(OCc3cccc(C(=O)N4CCCCC4)c3)ccc12 48375051 OJSUAJRUCLWKLU-UHFFFAOYSA-N 377.440 4.307 0 40 GIAB CN(C)c1c(F)cc(NC(=O)c2cc3c(nc4sccn43)s2)cc1F 54633787 QBOOMCJZMSUKNS-UHFFFAOYSA-N 378.429 4.207 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2ccc(-n3ccnc3SC)cc2)cc1F 57996355 BOBLBCUIBZTDPZ-ZDUSSCGKSA-N 385.464 4.233 0 40 GIAB O=C(O[C@@H](Cn1cncn1)c1ccc(Cl)cc1)c1ccc2ccccc2n1 64461153 ILZZNZUUCLSEIU-IBGZPJMESA-N 378.819 4.078 0 40 GIAB O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC([C@@H](O)c2ccccc2)CC1 67571910 DDQQCFJXWCKWHA-SFHVURJKSA-N 381.369 4.430 0 40 GIAB Cc1nc(-c2ccncc2)sc1C(=O)Nc1nc(-c2ccccn2)cs1 71289144 RUSVAVADFNRSQR-UHFFFAOYSA-N 379.470 4.284 0 40 GIAB Cc1csc(N(C(=O)c2cccc(N3CCOC3=O)c2)c2ccccc2)n1 71918900 OTIOCFNRTDEUSC-UHFFFAOYSA-N 379.441 4.387 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(CN2CCC(O)CC2)c1 72305843 DVLLVEQEXJXIQL-UHFFFAOYSA-N 393.409 4.306 0 40 GIAB COc1cc(OC)c(NC(=O)C[C@H]2CCN(Cc3ccccc3)C2)cc1Cl 72306876 NFXGOFXZLAJTCD-MRXNPFEDSA-N 388.895 4.208 0 40 GIAB COc1ccccc1Cc1cc(C)nc([C@@H]2CCCN(Cc3ccnn3C)C2)c1 72354104 BJPLGYMPCXGVLB-OAQYLSRUSA-N 390.531 4.103 0 40 GIAB C[C@@H](C(=O)Nc1nc2ccccc2s1)N1CCC(CCCn2ccnc2)CC1 96008652 KMNRYVHRZLZEGI-INIZCTEOSA-N 397.548 4.012 0 40 GIAB Cc1ccc(CN2CCC[C@@H]2c2nnn3cc(NCc4cccnc4)ccc23)cc1 96267950 BUVNMTYRLSRILG-JOCHJYFZSA-N 398.514 4.382 0 40 GIAB O=C(NCc1cccc(Oc2ccccn2)c1)C1(c2ccccc2)CCOCC1 96382466 LCOHLUVVJUEAEI-UHFFFAOYSA-N 388.467 4.239 0 40 GIAB C[C@@H]1CCO[C@@H]1C(=O)Nc1c(-c2ccc(Cl)cc2)c(C(F)(F)F)nn1C 97019250 VLEWURBNCXBCRQ-RNCFNFMXSA-N 387.789 4.123 0 40 GIAB COc1ccnc(NC(=O)c2ccccc2SCc2cn3ccccc3n2)c1 97022523 AQORSUOCHSRQBX-UHFFFAOYSA-N 390.468 4.283 0 40 GIAB Cc1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(C)c1 97994280 LMOBQVQCUFWFBC-XSFVSMFZSA-N 385.427 4.187 0 40 GIAB Cc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=S)NCc2ccco2)C3)cc1 100425152 YQTFZQJPDBNJHZ-PMACEKPBSA-N 383.561 4.138 0 40 GIAB OCCCc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C=C(c1ccc(F)cc1)N2 100706855 IATMMJMTPGOZGR-GOSISDBHSA-N 384.842 4.052 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 222841152 VLSZSVXGLNQSBP-WOJBJXKFSA-N 380.492 4.392 0 40 GIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCN(C)c1ccccc1 223996392 QBDXAKXOCAYDBT-HSZRJFAPSA-N 380.532 4.366 0 40 GIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)Cc2cccc(Cl)c2)cc1 224174788 WTOFDYODEKZLNF-UHFFFAOYSA-N 381.925 4.136 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)cc1C 224840344 RTQYKOXPGJQMAE-HXUWFJFHSA-N 380.532 4.373 0 40 GIAB O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F 225758273 VLJZIHBOFLEFES-UHFFFAOYSA-N 398.431 4.307 0 40 GIAB COc1ccc(NC(=O)c2snnc2-c2ccc(Cl)cc2)cc1OC 225770422 NTRUHCDCCTYINH-UHFFFAOYSA-N 375.837 4.128 0 40 GIAB Cn1ccnc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257288890 PWCBBYSGJYOMAQ-KRWDZBQOSA-N 384.867 4.020 0 40 GIAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3F)o2)c1 408528005 QBEXNQUWRPJQSB-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C(=O)N1CCCCC1 408620948 KMVDUPTYJOWIKL-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408922443 AVOJVRKALYIXSY-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=S(=O)(NC[C@H](O)c1ccc(-c2ccsc2)cc1)c1ccc(Cl)s1 575610842 QNSXBCMUEWVNHC-AWEZNQCLSA-N 399.946 4.142 0 40 GIAB O=C(NC[C@H](c1ccsc1)n1cccn1)Nc1ccccc1C(F)(F)F 575614178 OYCVYWVNFCKGLP-OAHLLOKOSA-N 380.395 4.375 0 40 GIAB CC(=O)N[C@@H]1C[C@H](c2ccc(-n3cnc4ccccc43)cc2)O[C@@H]2CCC[C@@H]12 585262207 VGTGHFOQXASQLP-CVNLYIMZSA-N 375.472 4.160 0 40 GIAB CCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1 1403667 RXAQMQYOIAFNIL-UHFFFAOYSA-N 381.501 4.131 0 40 GIAB COc1ccc(N2C(=O)C[C@@H](Nc3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1 1442360 AJXJRLIAXULCGF-JOCHJYFZSA-N 384.435 4.010 0 40 GIAB CCOC(=O)c1c(NC(=O)CNCC(C)C)sc(Cl)c1-c1ccccc1 1466011 JOLIKCRDQMQDOH-UHFFFAOYSA-N 394.924 4.429 0 40 GIAB Cc1ccnn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731197 KFUPFHIAEKWUED-ZDUSSCGKSA-N 399.911 4.294 0 40 GIAB Fc1cccc(Cn2cnc(NC(=S)Nc3ccc(F)c(Cl)c3)n2)c1 2782498 SGTTZICSUQDZBQ-UHFFFAOYSA-N 379.823 4.067 0 40 GIAB C[C@H]1CCc2c(sc3ncn4nc(COc5ccc(F)cc5F)nc4c23)C1 2789621 BOCULRXPSVSQPE-JTQLQIEISA-N 386.427 4.321 0 40 GIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1CN1CCCC1 3817068 IKHWAGSXLRGKEH-VFADXPBXSA-N 386.845 4.459 0 40 GIAB O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccncc1 4245532 ZWVPLGLFWZWAMY-OAQYLSRUSA-N 388.423 4.136 0 40 GIAB COc1ccccc1C(=O)NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1 4315773 SUYYFIRZTIWARS-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB CC[C@H](NC(=O)Cn1c(=O)sc2ccccc21)C12CC3CC(CC(C3)C1)C2 4694248 PSOSKBCOUDHUMQ-NAVXVDNBSA-N 384.545 4.174 0 40 GIAB CC(C)(C)c1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(Cl)cc2)cc1 4698343 OQEAHLQZVJBGHG-QGZVFWFLSA-N 395.908 4.132 0 40 GIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)C(C)(C)C)c3ncnn32)cc1 4732774 PTDDDGYUQXXIKS-UXHICEINSA-N 390.487 4.400 0 40 GIAB COc1ccc2c(C)c(CCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1 4743615 GXWUMCRQJBRJJS-UHFFFAOYSA-N 385.847 4.012 0 40 GIAB O=C(Nc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 4816406 BXBBGLCPELGZSR-OAQYLSRUSA-N 396.443 4.445 0 40 GIAB COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(C)=O)cc1 4816857 HUSDIEPWXUFUSZ-MOPGFXCFSA-N 382.851 4.027 0 40 GIAB Cc1nc2cc(-c3ccc(F)cc3)nn2c(NC[C@H](O)c2cccc(O)c2)c1C 4966835 KJGPJPFJOWWPNH-FQEVSTJZSA-N 392.434 4.003 0 40 GIAB O=C(NCCc1ccccc1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1 5009995 SFGKRTWADRWEHM-MQGABSPSSA-N 396.490 4.373 0 40 GIAB CSc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)OC3)cc1 5246778 FHPKLBOUTDIQNS-INIZCTEOSA-N 385.872 4.393 0 40 GIAB COCCCNC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O 5348325 LJMFFBSDMAHXST-UHFFFAOYSA-N 399.487 4.230 0 40 GIAB C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)N1CCc2ccccc21 5359201 ZBWDKTHPUGRUEB-VIFPVBQESA-N 399.661 4.176 0 40 GIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1 5948938 BIKIJNWOAXTFIW-UHFFFAOYSA-N 397.544 4.198 0 40 GIAB CSc1ccccc1NC(=O)CSc1nnc(-c2n[nH]c3ccccc23)o1 6016736 SQWFPCVNZQBTOE-UHFFFAOYSA-N 397.485 4.066 0 40 GIAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2Sc2ccccc2)C1 6052489 OZDFPZZRSBQNOY-QGZVFWFLSA-N 398.528 4.051 0 40 GIAB C[C@H](CNC[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 6584697 VVXCFBGYBYNXQB-XXBNENTESA-N 394.540 4.100 0 40 GIAB CCC(=O)Nc1ccc(Br)cc1-c1nc2ccc(C)cc2[nH]c1=O 6590551 QSKQBGPHAQALDZ-UHFFFAOYSA-N 386.249 4.010 0 40 GIAB O=C(COCc1nc2ccccc2s1)Nc1ccc(Br)cc1 6788930 GJSDOYJEEVTKOQ-UHFFFAOYSA-N 377.263 4.214 0 40 GIAB Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 6842148 ZDVBIIWFKKFGLH-UHFFFAOYSA-N 386.411 4.018 0 40 GIAB COc1cc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc(OC)c1 7919966 ZZUFDCXLTMMBBP-UHFFFAOYSA-N 392.440 4.023 0 40 GIAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)cc1 8473013 JNXYCNQQUYNOTL-WOJBJXKFSA-N 388.467 4.347 0 40 GIAB COc1cc(NC(=O)COc2cccc3ccc(C)nc23)c(OC)cc1Cl 10900648 QGAVPBIVBIEIOT-UHFFFAOYSA-N 386.835 4.231 0 40 GIAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc(Cl)cc1 11694576 SGGQGUVGDQUENO-UHFFFAOYSA-N 386.814 4.137 0 40 GIAB CC(C)C(=O)N1CCC[C@H](c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)C1 12220017 KIKKWPHQUKBFOH-ZDUSSCGKSA-N 396.457 4.408 0 40 GIAB Nc1nc2c(s1)[C@@H](c1ccc(OCc3ccccc3Cl)cc1)CC(=O)N2 12375542 IDRBSXWPGWGUMY-CQSZACIVSA-N 385.876 4.432 0 40 GIAB COc1ccc(OC)c(-c2cc3ccc4c(c3oc2=O)CN(C(C)C)CO4)c1 12442399 YJQOGMBFXVLDME-UHFFFAOYSA-N 381.428 4.038 0 40 GIAB biogenic COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC2(OC(C)=O)OC(C)=O 12657294 LMOAKIHOZGZJJD-CBPXPLCBSA-N 386.488 4.374 0 40 GIAB biogenic CCOc1cc2c(cc1CSc1nnc(-c3ccoc3C)n1C)O[C@H](C)C2 12784603 HUJFGJPMPWPGFM-GFCCVEGCSA-N 385.489 4.398 0 40 GIAB COc1cc(OC)c(NC(=O)CCc2nc(-c3ccsc3)no2)cc1Cl 12926685 XCOZWIIDOSEGQL-UHFFFAOYSA-N 393.852 4.040 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)c1sccc1S(=O)(=O)N1CCCCC1 12995060 IRUVQJDHLAEERZ-UHFFFAOYSA-N 398.937 4.137 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1ccc2ccccc2c1 12997270 NYNXQSZVNZGVCS-UHFFFAOYSA-N 377.440 4.088 0 40 GIAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccoc2)c1C(=O)N1CCOCC1 13006485 NBQCXMSEHHELQW-UHFFFAOYSA-N 396.468 4.041 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N3CCc4ccccc4C3)s2)cc1OC 13690784 UPJGAPFHVPDXNQ-UHFFFAOYSA-N 394.496 4.334 0 40 GIAB COc1cc(OC)cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cccnc2)c1 15839933 FOENZUOYZHHVAF-HXUWFJFHSA-N 382.847 4.272 0 40 GIAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1ccccc1Cl 16714003 IUAFAQFPZJCNAZ-SNVBAGLBSA-N 394.880 4.161 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)CC3CCCC3)C1)N2 19127637 RAOCIKLHRIJEAM-IXDOHACOSA-N 398.473 4.298 0 40 GIAB CNc1nc(C)c(C(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)s1 19656599 YNUGPQYTZYTQQQ-UHFFFAOYSA-N 378.501 4.261 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC(C)C)c(OC)c1 20111699 OIBVXSMRTDOFLQ-GOSISDBHSA-N 375.440 4.095 0 40 GIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCc1ccccc1-n1ccnc1 20483013 RWPLZOSSAXABPK-QFIPXVFZSA-N 385.467 4.499 0 40 GIAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NS(=O)(=O)c1ccccc1 20610992 NGSDISBPYUNHBT-UHFFFAOYSA-N 398.875 4.183 0 40 GIAB COc1cc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)c(OC)cc1Cl 21843725 QHMUXNYOFSWVQH-ZDUSSCGKSA-N 391.851 4.167 0 40 GIAB COc1ccc(NC(=O)c2sc(N(C)c3ccccc3)nc2C)c(OC)c1 22245328 VZDNDBJRLICFKL-UHFFFAOYSA-N 383.473 4.489 0 40 GIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)c1 22511032 DVKORIVYCPNBGW-GOSISDBHSA-N 382.504 4.404 0 40 GIAB Cc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1C 22540297 IVNJZMLPQOGNAL-CQSZACIVSA-N 382.323 4.414 0 40 GIAB COc1cc(OC)c(OC)cc1CN[C@H](C)c1ccccc1Br 22777508 WRKBCCFCPPTFCE-GFCCVEGCSA-N 380.282 4.326 0 40 GIAB CCOc1cc2c(cc1CNC[C@H](c1ccco1)N1CCCCC1)O[C@@H](C)C2 22932599 DOBNGPXUILNKJW-FXAWDEMLSA-N 384.520 4.319 0 40 GIAB CCOC(=O)N1CCC[C@@H](C(=O)Nc2cccc(/C=C/c3ccccn3)c2)C1 24839217 ZSKJKWQBNBPAQV-IENJSVCTSA-N 379.460 4.059 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1 25116195 OSTIJYLERGCHCN-HNNXBMFYSA-N 377.513 4.487 0 40 GIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccccc1Br 30004505 RKDZUGWZHMDYBM-CYBMUJFWSA-N 382.323 4.046 0 40 GIAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2ccccc21 32101854 CJYABNMGKMQVCQ-GOSISDBHSA-N 394.402 4.008 0 40 GIAB C[C@H](NC(=O)NCC1(c2ccccc2)CC1)c1ccc(NC(=O)C2CC2)cc1 32795247 QXCQHHGZSPNGND-INIZCTEOSA-N 377.488 4.127 0 40 GIAB C[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)C1=O 32865862 JGPSOOOXTJJZNI-HNNXBMFYSA-N 384.435 4.010 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(Br)s1 32967235 HQKZMNVRWIMLIP-LBPRGKRZSA-N 383.311 4.061 0 40 GIAB O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)c1cccc(F)c1 35291799 HFDLSFUOIQULLF-UHFFFAOYSA-N 391.899 4.070 0 40 GIAB Cc1cc2c(cc1CN(Cc1ccccn1)C1CC(C)(C)NC(C)(C)C1)OCO2 36740516 LRNARSVGYXWWJU-UHFFFAOYSA-N 395.547 4.430 0 40 GIAB O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)c1ccc2nsnc2c1 38488587 OQZVCTXHSBMKNX-UHFFFAOYSA-N 398.256 4.362 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2S(=O)(=O)Nc2ccccc2)cc1F 40030734 ZSRWZDDXNRFMCY-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c1OC 40267397 SLQOEQYHLCYDQW-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nccc(-c3ccccn3)c12 40373017 YXTNXPSLSGROOK-UHFFFAOYSA-N 383.333 4.143 0 40 GIAB Cc1nc2nc3ccn(C4CCCCC4)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398544 MPSDYMYDKMVTJX-UHFFFAOYSA-N 377.423 4.059 0 40 GIAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(Cc2cccc3cccnc23)C1 47262064 UIZPTGQFIBAUSR-KRWDZBQOSA-N 380.879 4.134 0 40 GIAB O=C(Nc1ccccc1SCC(F)(F)F)N1CCC[C@H](N2CCCC2)C1 48324819 VZPYOYZRHHWPQL-AWEZNQCLSA-N 387.471 4.433 0 40 GIAB Cn1cccc1[C@H]1CCCN1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 57331697 RCMFKXHXZRIEPQ-GOSISDBHSA-N 390.512 4.327 0 40 GIAB CCCCN(C)c1ccc(C(=O)NCc2cccnc2OCC(F)(F)F)cc1 60322691 RYGXNDXPBBCDIY-UHFFFAOYSA-N 395.425 4.189 0 40 GIAB CN(C)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)COC4)cs2)cc1F 61337400 IWABFDFLNFDGOV-UHFFFAOYSA-N 383.448 4.298 0 40 GIAB Cc1ccc(SCC(=O)NCc2ccc(C(=O)Nc3ccncc3)cc2)cc1 65823614 APPSOXSBUZVFEH-UHFFFAOYSA-N 391.496 4.051 0 40 GIAB C[C@@H]1CCc2c(sc3nc(CSC(=S)N4CCCC4)nc(N)c23)C1 70039792 LNRSMXBPSBWMFT-SNVBAGLBSA-N 378.592 4.012 0 40 GIAB COc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4ccncc4)C3)n2)c1 72349173 JIDKILUIBZZNML-FQEVSTJZSA-N 387.483 4.096 0 40 GIAB CCCCCCOc1ccc(C(=O)Oc2cc(=O)n3cccc(C)c3n2)cc1 72427448 IBYYIQGTDJOVFL-UHFFFAOYSA-N 380.444 4.181 0 40 GIAB C[C@H](CNc1ccccc1)NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1 79068726 NUZRGTTUTQVAPI-MRXNPFEDSA-N 386.459 4.043 0 40 GIAB CN(C)c1nc2ccc(NC(=O)CCc3ncc(-c4ccccc4)o3)cc2o1 79095110 JKXSBDZRHUTVFO-UHFFFAOYSA-N 376.416 4.120 0 40 GIAB CN(C)Cc1c(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)oc2ccccc12 83851175 AHLDJGIIKBMMGU-UHFFFAOYSA-N 378.350 4.471 0 40 GIAB COCCN(Cc1ccc(F)cc1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 95349414 INNUJNNCOHUOEJ-UHFFFAOYSA-N 380.463 4.475 0 40 GIAB Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 95453189 ALHKWNRFAZCILN-LJQANCHMSA-N 381.455 4.313 0 40 GIAB CN(C)C(=O)C[C@H]1CC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 96052710 FLNUUHCBDDQJTF-IBGZPJMESA-N 380.507 4.325 0 40 GIAB CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccc1)c1ccccc1O2 96111609 MJZBDZGHHZGITA-ICSRJNTNSA-N 392.499 4.018 0 40 GIAB biogenic,in-vitro CCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)nc1-c1ccccc1 102343335 ONISCLVVLIAURN-PYTWLRIVSA-N 382.485 4.224 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 136695516 CIVSYQVFYIXPIB-WDYCEAGBSA-N 390.483 4.427 0 40 GIAB CCc1cccc(C)c1NC(=O)[C@H](CC)N(c1cccc(C)c1)S(C)(=O)=O 220508425 VJZSUDRCAPYBAX-IBGZPJMESA-N 388.533 4.049 0 40 GIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1(c2ccccc2)CCOCC1 223249665 NXLNVANNEAGBBE-HXUWFJFHSA-N 379.500 4.462 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 223477582 HXHXIHXKHXTPAF-QFIPXVFZSA-N 394.446 4.215 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1OC 224284304 ALWNCVKTRPRHGN-CSKARUKUSA-N 395.390 4.077 0 40 GIAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1 224604003 ICFLKRZUHFZNLS-QHCPKHFHSA-N 392.543 4.138 0 40 GIAB CCc1ccccc1NC(=O)CCc1ncc(-c2ccc(OC)cc2OC)o1 224866781 ICIBDAHYQAWYHO-UHFFFAOYSA-N 380.444 4.493 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225043913 YUCYSAIZCJQLJX-SFTDATJTSA-N 394.559 4.486 0 40 GIAB CCC1(CC)C[C@H](NS(=O)(=O)Cc2ccc(F)cc2)c2ccccc2O1 225497048 HYZYJOFJEQECMG-SFHVURJKSA-N 377.481 4.328 0 40 GIAB CCOc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)CCCC4)n2)cc1 225635970 QDGINXSOXRNKTO-UHFFFAOYSA-N 391.471 4.286 0 40 GIAB CCCOC1(C(=O)Nc2ccc(OCCN3CCC[C@@H](C)C3)cc2)CCCC1 225654761 KRJFFAVJTJSKCW-LJQANCHMSA-N 388.552 4.475 0 40 GIAB CCCO[C@@]1(C(=O)Nc2cnc(OCCOCC)c(C)c2)CCC[C@H](C)C1 225911727 HGWRMTNBXIGUBQ-KKSFZXQISA-N 378.513 4.119 0 40 GIAB CCOc1cc(C(N)=O)cc(Cl)c1OCc1cccc(Br)c1 226326748 LFAKYTVGYZOKGL-UHFFFAOYSA-N 384.657 4.179 0 40 GIAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408668705 DVLLDIZOMGJSFG-RRMPHLOHSA-N 388.467 4.203 0 40 GIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)cccc3C)C(=O)[C@H]2C1 408682914 LROCWPOEHKKSKV-MJGOQNOKSA-N 388.467 4.401 0 40 GIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)NCCC1=CCCCC1 408705023 XFJUEDMOFFEGCY-UHFFFAOYSA-N 398.528 4.135 0 40 GIAB CC[C@H](C)N1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409015782 BEEYHCZNVYYOFG-ZGJMHTSCSA-N 384.251 4.013 0 40 GIAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409106176 MJRZCUDYEGXCHF-CLCXKQKWSA-N 382.426 4.141 0 40 GIAB Cc1cc(Cl)c(NC(=O)N[C@@H]2CCO[C@H](c3ccnn3C)C2)cc1Cl 572695441 IYIQGRNZOMKDDZ-BZNIZROVSA-N 383.279 4.077 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC[C@H](CCO)c1cccs1 575605564 BIVSLYFHDHGEQC-CQSZACIVSA-N 381.925 4.231 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(C(F)(F)F)nc1)c1csc2ccccc12 575619448 FHHMCCPXWQOFAA-OAHLLOKOSA-N 393.434 4.348 0 40 GIAB Cc1ccc(CN2CCC3(CC2)OCC[C@@H]3CCOCc2ccncc2)s1 585103415 BFWVUTTWHDNUOE-FQEVSTJZSA-N 386.561 4.430 0 40 GIAB CCc1ccc([C@@H]2CCCN(C(=O)[C@]3(C)Cc4ccc(C)cc4C(=O)O3)C2)cc1 1525459602 FFGWMTWTDHPTJF-BWKNWUBXSA-N 391.511 4.435 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1 806955 CYROGLYJJYADLW-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB Cc1cc2cccc(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 875720 IZBFBTJKDRLAKI-UHFFFAOYSA-N 380.469 4.354 0 40 GIAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(OC)c4)cc3n2)cc1 885963 ZFIKNZHASXNMHT-UHFFFAOYSA-N 388.427 4.080 0 40 GIAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCC[C@H](C)C4)o3)cc2c1C 1223292 KMHIPRQCAZUXAA-LBPRGKRZSA-N 384.505 4.185 0 40 GIAB O=C(Nc1cccc(Cl)c1Cl)c1c(O)n2c3c(cccc3c1=O)CCC2 1260249 DIFZAUFIJHDLFT-UHFFFAOYSA-N 389.238 4.212 0 40 GIAB Cc1cccc2cc(CN(C(=O)c3cccs3)C3CCCC3)c3nnnn3c12 1376725 DFFNVCRITCVDHZ-UHFFFAOYSA-N 391.500 4.232 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl 1389856 IDLSURHEFCJTHM-INIZCTEOSA-N 396.796 4.489 0 40 GIAB CCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC 2108945 DRASIYOAYCOXBL-XXFRDUSWSA-N 392.499 4.121 0 40 GIAB biogenic COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 2235932 XOOMYQPNQZSHCB-UHFFFAOYSA-N 375.384 4.159 0 40 GIAB Clc1ccc(-c2nnc3c4cnn(-c5ccccc5)c4ncn23)c(Cl)c1 2392578 BRCJCVLAKCLMHC-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB CCCc1nc2sc3c(NCCN(CC)CC)ncnc3c2c2c1CCC2 2408276 UQJPGHABHZDZMO-UHFFFAOYSA-N 383.565 4.434 0 40 GIAB CC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2417622 ALIHPMCDNOEYGO-SJORKVTESA-N 385.830 4.175 0 40 GIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N2C(=O)[C@@H](C)SC2=N1 2487124 CKPAJVZBXTWBPU-DNVCBOLYSA-N 392.480 4.079 0 40 GIAB CCC(=O)NC(Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 3152490 ATFIFPUZYQKCCK-UHFFFAOYSA-N 393.125 4.208 0 40 GIAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(Cl)c(Cl)c1 3316942 UDMZLJAQFHUCJQ-UHFFFAOYSA-N 375.211 4.337 0 40 GIAB COc1ccc(OC)c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 3347825 QIQNMTMWAVOURQ-UHFFFAOYSA-N 395.786 4.177 0 40 GIAB c1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccc3c(c2)OCO3)cc1 3500950 NJOOROUTBKCLDZ-KRWDZBQOSA-N 395.484 4.324 0 40 GIAB COc1ccc2nc(SCC(=O)c3ccc(Br)s3)[nH]c2c1 4274580 DJZGUVWOPBRBCP-UHFFFAOYSA-N 383.292 4.371 0 40 GIAB O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 4279468 SZFJORFRAMXFGL-UHFFFAOYSA-N 384.244 4.070 0 40 GIAB CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(F)cc2s1 4359158 GMVWZIUUIGCMIY-UHFFFAOYSA-N 383.901 4.359 0 40 GIAB O=C(COC(=O)c1ccc(OC(F)F)cc1)Nc1ccc(C(F)(F)F)cc1 4437133 RNBBOADHKYYXAS-UHFFFAOYSA-N 389.276 4.102 0 40 GIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1 4496181 PXBBWHASWFAXBI-UHFFFAOYSA-N 394.905 4.061 0 40 GIAB CCOc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1OCC 4510360 DOCUGKLEMQIJQW-UHFFFAOYSA-N 397.500 4.373 0 40 GIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2 4965844 POAVDJXBQVMXLR-UHFFFAOYSA-N 398.478 4.448 0 40 GIAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1c(F)cccc1F 5099329 ARMNCGROIAPGTJ-UHFFFAOYSA-N 382.366 4.403 0 40 GIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)cc1 5397046 XZFPCLFPSDTRAV-GFCCVEGCSA-N 376.250 4.196 0 40 GIAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccnc2)cc1 5799632 QDEQHFUBHIZKLU-OAQYLSRUSA-N 386.411 4.213 0 40 GIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 6238405 JMSYDVOASKVSHL-UHFFFAOYSA-N 382.272 4.079 0 40 GIAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc32)c1 6516936 MUOCVCSQSZQFEA-UHFFFAOYSA-N 378.457 4.361 0 40 GIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cc(F)ccc1F 6529564 FZHNHJHOJADILA-UHFFFAOYSA-N 392.456 4.159 0 40 GIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2)s1 6559374 MLZMFIJHJVYJPS-LBPRGKRZSA-N 388.522 4.178 0 40 GIAB COc1ccc(C)cc1-n1nnnc1SCCSc1ccccc1F 6607584 RBMRIZYVPUTVBL-UHFFFAOYSA-N 376.482 4.003 0 40 GIAB Cc1cc(C(=O)CSc2nc3ccccc3n2C)c(C)n1-c1nccs1 6650514 XXQCVMSGYOSENM-UHFFFAOYSA-N 382.514 4.412 0 40 GIAB Cc1ccc(CSc2nc3nccnc3c(=O)n2CCc2ccccc2)cc1 6818570 AJLZGRBDMNRYKZ-UHFFFAOYSA-N 388.496 4.030 0 40 GIAB O=C([C@H]1COc2ccccc2O1)N1CCc2sccc2[C@@H]1c1ccccc1 8325010 HROKFQIPCISQEM-CTNGQTDRSA-N 377.465 4.062 0 40 GIAB O=c1[nH]nc(SCc2csc(-c3ccccc3)n2)n1Cc1ccccc1 8517741 WGTZZZDBVYJCOO-UHFFFAOYSA-N 380.498 4.036 0 40 GIAB O=C(O)Cn1c(Cn2c(Cc3ccccc3)nc3ccccc32)nc2ccccc21 8715643 GCTLJTTUEYZUTD-UHFFFAOYSA-N 396.450 4.110 0 40 GIAB Cc1ccc(OCCOCCn2cnc3ccccc3c2=O)c(C(C)(C)C)c1 8750360 OIKIWGNCYUGUJB-UHFFFAOYSA-N 380.488 4.098 0 40 GIAB O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Br)cc1 8769386 FSURHSKCGICHQY-UHFFFAOYSA-N 378.226 4.359 0 40 GIAB Cc1c(C(=O)NCc2ccccc2CN2CCCC2)[nH]c2c1C(=O)CC(C)(C)C2 9607203 DEOIFVPIIZVWMB-UHFFFAOYSA-N 393.531 4.004 0 40 GIAB CCCCCn1nc(C(=O)Nc2ccc3oc(C)nc3c2)c2ccccc2c1=O 9885235 ZJGPTUFBKKFQOR-UHFFFAOYSA-N 390.443 4.289 0 40 GIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1 10684147 JIQCFELMTGNNCR-INIZCTEOSA-N 376.456 4.386 0 40 GIAB O=C1NCCCC[C@@H]1Sc1nc2cc(Cl)ccc2n1Cc1ccccc1 11329263 QYFXRUDZGMYHJO-SFHVURJKSA-N 385.920 4.499 0 40 GIAB COc1ccc2nc(-c3ccc(F)c(NC(=O)Nc4ccccc4)c3)cn2n1 11694615 POYLHACEKSGYEP-UHFFFAOYSA-N 377.379 4.188 0 40 GIAB CCn1/c(=N\C(=O)c2cccc(Br)c2)sc2cc(F)ccc21 12180886 CRQHYVVCSAORCG-KNTRCKAVSA-N 379.254 4.365 0 40 GIAB CC[C@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2ccc(F)cc2)C1=O 12242000 WPOIRCFRROZQHQ-GOSISDBHSA-N 379.387 4.354 0 40 GIAB Cc1ccc([C@@H](O)CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1 12292171 MUUWXTGWWOSOBV-IBGZPJMESA-N 379.422 4.031 0 40 GIAB Cc1ccccc1-c1cc(C[C@@]2(C(=O)O)CCCN(C(=O)C3CCCC3)C2)on1 12366469 JATLCZTVBWLXNW-QHCPKHFHSA-N 396.487 4.076 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(-n3cccc3)c2)c(OC)c1 12552478 XXBBXEFKHYSMMT-NRFANRHFSA-N 376.456 4.472 0 40 GIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cncc(Br)c1 12620798 UKROPGMHLDLHCP-KCXAZCMYSA-N 398.297 4.005 0 40 GIAB Cc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)c(Br)c1 12780740 JQCNJLJKTZDFPP-UHFFFAOYSA-N 387.277 4.132 0 40 GIAB C[C@@H](Sc1ccccc1C(=O)NCC(=O)C(C)(C)C)C(=O)Nc1ccccc1 12795942 HGDUHXFUTLKHMX-OAHLLOKOSA-N 398.528 4.151 0 40 GIAB COc1ccc(C2(C(=O)Nc3cccc(Cl)c3)CCOCC2)cc1OC 13086168 OCXPUUOQCIRQSK-UHFFFAOYSA-N 375.852 4.044 0 40 GIAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 13871270 OWNBBKUHUNZYFH-HNNXBMFYSA-N 396.516 4.248 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(N2CCOCC2)cc1 14396870 WJCMMVOUXQDJPD-UHFFFAOYSA-N 388.467 4.355 0 40 GIAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c1C 14405361 NPFNANHBNJBPET-UHFFFAOYSA-N 382.386 4.053 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(NC(=O)Nc2ccccc2)n1 15880555 APQUIBROXYMESM-AWEZNQCLSA-N 392.484 4.307 0 40 GIAB Cc1ccc(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 16410151 VGYHVTRCLSOMLQ-QGOAFFKASA-N 390.443 4.439 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2ccccc2Br)cc1 16548943 RTSJQOWFRUEVCS-LBPRGKRZSA-N 380.307 4.255 0 40 GIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)c1 17077790 ZPRJYGYBHWJWCF-UHFFFAOYSA-N 380.469 4.461 0 40 GIAB CC(C)c1cc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)on1 19453013 CIJBIWYGTUJJLQ-LJQANCHMSA-N 392.503 4.486 0 40 GIAB COc1cc(C)c(CN2CCC(c3noc(-c4ccccn4)n3)CC2)cc1C 19567280 KWJBBNKXUOUNIF-UHFFFAOYSA-N 378.476 4.137 0 40 GIAB Cc1cccc(-c2noc([C@@H](C)NC(=O)c3cc(-c4ccc(F)cc4)no3)n2)c1 19655946 JYKZNSKKYCYICE-CYBMUJFWSA-N 392.390 4.330 0 40 GIAB CC(C)n1c([C@H](C)NC(=O)CCc2nc3ccccc3[nH]2)nc2ccccc21 19718007 FBBUELWECWKENP-HNNXBMFYSA-N 375.476 4.304 0 40 GIAB O=C(CSc1nncn1-c1ccccc1)Nc1nc(-c2cccs2)cs1 19849873 KYKJIVUHSGCBHB-UHFFFAOYSA-N 399.526 4.183 0 40 GIAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc(CC(C)C)cc1)N(C)CC3)OCO2 20111674 MQGNPMPKEAPDKH-IBGZPJMESA-N 395.499 4.424 0 40 GIAB biogenic CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccco1 21902914 VSCYSGCQDJADPQ-QGZVFWFLSA-N 397.302 4.390 0 40 GIAB Cc1cc(Cl)cc2sc(N(Cc3ccco3)C(=O)C3=COCCO3)nc12 22903672 VYTAJIIOYQFYAN-UHFFFAOYSA-N 390.848 4.273 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CNCc1ccccc1Cn1cccn1 24773615 CEPITCUORAZJIF-UHFFFAOYSA-N 389.478 4.163 0 40 GIAB Cc1nnc(COC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)o1 24961061 BJDOLUFOMOWHEO-UHFFFAOYSA-N 394.818 4.241 0 40 GIAB Cc1cc(NC(=O)c2ccn(COc3cccc(Cl)c3)n2)n(C2CCCC2)n1 28240265 XVYMIOULIVTXFE-UHFFFAOYSA-N 399.882 4.445 0 40 GIAB COc1ccc([C@@H]2CCCN2C(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1OC 30699928 HRSGLXXXMPLBIU-SFHVURJKSA-N 392.455 4.040 0 40 GIAB COC(=O)c1cnc(NC(=O)CCCOc2ccc(Cl)cc2Cl)s1 32493772 ARXIUUTWLOFEJQ-UHFFFAOYSA-N 389.260 4.034 0 40 GIAB CN1CCN(c2ccc(NC(=O)CCc3ccc(-c4ccccc4)o3)cc2)CC1 32896534 PWFHOLQPBMOLGG-UHFFFAOYSA-N 389.499 4.270 0 40 GIAB COc1cc(OC)c2[nH]c(C(=O)NCc3ccccc3OC(F)(F)F)cc2c1 32908067 GFBKZDVQWXJKMI-UHFFFAOYSA-N 394.349 4.014 0 40 GIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1 35504501 DGIOKHWUMKKBKQ-UHFFFAOYSA-N 387.482 4.311 0 40 GIAB Cc1ccc2c(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)c(C)[nH]c2c1 35999901 RKDBEPNQLBLBPM-UHFFFAOYSA-N 381.907 4.443 0 40 GIAB COc1ccc(CC(=O)N2CCC(Cn3cnc4cc(C)c(C)cc43)CC2)cc1 38488452 XSXAXYNBCPDZNF-UHFFFAOYSA-N 391.515 4.143 0 40 GIAB Cc1nc(-n2cccc2)sc1C(=O)OCc1cc(-c2ccccc2F)on1 38767392 SCTMGPJSIJHCBD-UHFFFAOYSA-N 383.404 4.393 0 40 GIAB CC(C)c1nc2cc(NC(=O)c3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)ccc2o1 48290979 YEDQZAWHNQSEAJ-GASCZTMLSA-N 394.475 4.212 0 40 GIAB COC(=O)c1ccc([C@@H](C)Sc2nncn2-c2ccc(C)c(Cl)c2)o1 48332355 YLKZUPPIRMNNHR-LLVKDONJSA-N 377.853 4.462 0 40 GIAB C[C@H](NC(=O)CC[C@H]1CCCO1)c1ccc(NC(=O)Nc2ccccc2)cc1 48342484 WGJDKVVUWLCSKR-OXJNMPFZSA-N 381.476 4.467 0 40 GIAB COc1cc(-c2noc(CN(C)Cc3ccccc3F)n2)ccc1OC(F)F 58016118 AHEFDOPDTQAVED-UHFFFAOYSA-N 393.365 4.118 0 40 GIAB O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCO[C@H](c2ccccc2)C1 58381370 ZNFGRBXGPXQFSK-SFHVURJKSA-N 390.361 4.280 0 40 GIAB CCOc1ccc(C(F)(F)F)cc1NCc1cc(=O)n2c(C)csc2n1 58426756 JQNGVQAPQAPBPE-UHFFFAOYSA-N 383.395 4.094 0 40 GIAB COc1ccc([C@H](C)NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 59351927 OVDWQTLNIRPHOI-STQMWFEESA-N 378.266 4.102 0 40 GIAB C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC[C@@H]2CCCO2)cc1Cl 71808651 PRYPUVRSXLWLSG-HOCLYGCPSA-N 393.915 4.045 0 40 GIAB CC(C)c1nccn1-c1nccnc1[C@@H]1CCCN(Cc2ccc(F)cc2)C1 72350508 KOBPNLQWCRETHU-GOSISDBHSA-N 379.483 4.304 0 40 GIAB COc1ccc2c(c1)c(C(=O)NC[C@@H]1CCCN3CCCC[C@H]13)cn2C(C)C 79188994 PWQNIIRPCYBCOI-LAUBAEHRSA-N 383.536 4.225 0 40 GIAB biogenic O=C(COCC1CC1)NC1(Cc2ccc(Br)cc2)CCCCC1 84397887 XUFMOVOIXRGLMD-UHFFFAOYSA-N 380.326 4.237 0 40 GIAB O=C(c1ccccn1)N1CC[C@H](Nc2nc(-c3ccccc3)nc3ccccc23)C1 84564834 JZUOXJYGHOVSHC-SFHVURJKSA-N 395.466 4.018 0 40 GIAB O=C(NCCc1cccc2ccccc12)c1cccc(NC(=O)c2cccnc2)c1 84598408 JUNLPAGOBWICLE-UHFFFAOYSA-N 395.462 4.460 0 40 GIAB COc1ccccc1-c1nc(CNc2ccccc2N2CCC(O)CC2)cs1 89483978 OBIFBIFDLLUNCG-UHFFFAOYSA-N 395.528 4.392 0 40 GIAB O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 95349422 GPJGWSJOGNLUKG-JKSUJKDBSA-N 375.394 4.443 0 40 GIAB COc1ccc(-n2ncc3c2N=C(O)CS[C@H]3c2ccc(C(=O)O)cc2)cc1 95480414 SBHOTQZGMZSESO-SFHVURJKSA-N 395.440 4.003 0 40 GIAB CC(C)(C)C(=O)c1ccsc1NC(=O)c1ccc(N2CCOCC2)c(F)c1 95961441 XDRBXSFXQLQQRE-UHFFFAOYSA-N 390.480 4.205 0 40 GIAB O=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)[C@H]1C[C@H]1c1ccccc1Cl 95962176 AXJZNQPRYPETOV-KBPBESRZSA-N 381.819 4.201 0 40 GIAB O=C(NCc1cc(Cl)cc2c1OCC2)c1cc(F)ccc1Br 96013932 PVNLDFHLBQZSEZ-UHFFFAOYSA-N 384.632 4.107 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)[nH]1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 101160827 UNYSYSUGGVNKBD-IJKBLAIYSA-N 390.409 4.300 0 40 GIAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3cccc4ccccc34)n2)cc1 219048660 DWICFBUESSEYPE-INIZCTEOSA-N 387.439 4.282 0 40 GIAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCS[C@@H](c2cccs2)CC1 219469266 GRFZQFZBYJMBQF-LJQANCHMSA-N 383.542 4.469 0 40 GIAB CC(C)Oc1ccccc1C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 219747158 VYJNJGBLPFPJKN-UHFFFAOYSA-N 385.851 4.449 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223149509 UGXKKGHDSXDZDK-SFHVURJKSA-N 393.314 4.089 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223626592 PRIBRCVKOUTWGW-IBGZPJMESA-N 396.531 4.051 0 40 GIAB Cc1cccc(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224112258 ZMFGDLNJPWQTLW-FQEVSTJZSA-N 392.543 4.056 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225010077 YTFLHKQLQQBMFF-VQTJNVASSA-N 396.531 4.014 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)C(C)C)ccc1Cl 225200461 HXPIWDIWERHMNT-CQSZACIVSA-N 394.924 4.224 0 40 GIAB CCOc1ccc(NC(=O)N2CC[C@@H](Oc3cc(C(F)(F)F)ccn3)C2)cc1 225735193 FFSQJGXBGULSNO-MRXNPFEDSA-N 395.381 4.184 0 40 GIAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@@H](N2CCc3ccccc3C2)C1 238892024 QRTSJJFFMXTVQL-QGZVFWFLSA-N 375.299 4.266 0 40 GIAB Cc1noc([C@H]2CN(C(=O)c3nc4ccccc4s3)C[C@H]2c2ccccc2)n1 252492563 MPHUMWSSJAVNFF-HOTGVXAUSA-N 390.468 4.011 0 40 GIAB O=C(c1ccc(F)cc1)N1CCO[C@@H](c2cccc(Cc3ccccc3)n2)C1 257271628 MZCIJFOAZJIDTR-JOCHJYFZSA-N 376.431 4.025 0 40 GIAB CC(C)CC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1 306145039 ZVXPUHXJRCVQIL-UHFFFAOYSA-N 391.519 4.264 0 40 GIAB COCCN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409124873 DEMBDMOVXHEWJR-LDADJPATSA-N 387.432 4.087 0 40 GIAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(C)C3=O)cc2Cl)c1 409189533 HODFUAAVFLAOAT-CXUHLZMHSA-N 391.254 4.403 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@H](c2csc3ccccc23)N(C)C)CC1 618257464 WXLKAPMZQISIMH-LJQANCHMSA-N 394.540 4.361 0 40 GIAB CC(C)CN1C(=O)C2(CCN(Cc3cscn3)CC2)C[C@H]1Cc1ccccc1 643914436 RCWSZENVUKGCTA-OAQYLSRUSA-N 397.588 4.225 0 40 GIAB C[C](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1560408647 HEIYXSNPMYCOAV-FQEVSTJZSA-N 396.463 4.345 0 40 GIAB O=C(CSCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1 646351 DTBIIISWSUGJSK-UHFFFAOYSA-N 386.370 4.155 0 40 GIAB CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C(C)(C)C)C3)n1 672065 TYCUCWKOFXZXMT-GFCCVEGCSA-N 389.521 4.154 0 40 GIAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 806954 JXXPSJNKALPJNZ-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB CC1(C)C[C@@]2(C[C@@H](c3ccccc3Cl)c3ccc(O)cc3O2)NC(=S)N1 885493 UCGKZBPRBWAQLD-YWZLYKJASA-N 388.920 4.303 0 40 GIAB CC(=O)N1CN(C2CC(C)(C)NC(C)(C)C2)Cc2c1sc1c2CCCC1 950056 ICXTWHYLFQXBCV-UHFFFAOYSA-N 375.582 4.062 0 40 GIAB Cc1[nH]c2ccccc2c1[C@@H](c1ccncc1)N1CCN(c2ccccn2)CC1 1281055 QDINBRCYNUCMQI-XMMPIXPASA-N 383.499 4.178 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1366576 YCXOUMZMCKLXQQ-UHFFFAOYSA-N 378.472 4.092 0 40 GIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](CC)c1ccccc1 2352257 USLQEAOLYOJTEG-MRXNPFEDSA-N 380.444 4.486 0 40 GIAB O=c1/c(=C/c2cccc3ccccc23)sc2nc(-c3cccc(Cl)c3)nn12 2438659 UVUXBMSHJASJGH-PDGQHHTCSA-N 389.867 4.172 0 40 GIAB COc1cccc(NC(=O)COc2ncnc3scc(-c4ccccc4)c23)c1 3252569 PGDCUNDAVSMOKM-UHFFFAOYSA-N 391.452 4.384 0 40 GIAB CN(Cc1ccccc1)C(=O)CSc1nnc(NC2CCCCC2)s1 3316716 ZBQXNDYIQJSJHG-UHFFFAOYSA-N 376.551 4.033 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)c2cccc(Br)c2)cc1 3341966 UUURCRUYNLJUPJ-UHFFFAOYSA-N 390.277 4.335 0 40 GIAB CCOc1ccc(C2=N/C(=C/c3ccc(OC(F)F)c(OC)c3)C(=O)O2)cc1 3373348 RFWNLEUUDVSZRU-XNTDXEJSSA-N 389.354 4.040 0 40 GIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 4933072 IYNMYGRSSOWYHJ-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB aggregator O=C(O)[C@@H](Cc1ccccc1)n1c[n+]([O-])c(-c2ccccc2)c1-c1ccccc1 5031235 VEZWFULGMGFIKX-OAQYLSRUSA-N 384.435 4.324 0 40 GIAB CCCSc1nc(SCC(=O)OC)c2c3c(sc2n1)COC(C)(C)C3 5047191 LRIRCLQKMUYCSI-UHFFFAOYSA-N 398.575 4.310 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)c1OC 5256448 DRINGYOMIZLEGG-OAQYLSRUSA-N 391.471 4.451 0 40 GIAB Cc1sc2nc([C@@H](C)OC(=O)c3csc4c3CCCC4)[nH]c(=O)c2c1C 5901223 ABAHUYZQWBDRDI-SNVBAGLBSA-N 388.514 4.460 0 40 GIAB COC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C\c1ccco1 6348356 CORAXKWNKIOFOC-GDNBJRDFSA-N 377.318 4.176 0 40 GIAB C[C@H](NC(=O)COC(=O)CCc1ccccc1)c1ccc(Cl)c(Cl)c1 6374980 SHNPZTNTFPEMJZ-ZDUSSCGKSA-N 380.271 4.347 0 40 GIAB Cc1ccnc2nc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn12 6530299 MDQRJFZZICITDI-UHFFFAOYSA-N 387.487 4.153 0 40 GIAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O 7070166 VFWDSTMSFILXIO-RNEAKCBISA-N 397.500 4.324 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)CSc2ccc(OC)cc2)cc1OCC 7312845 ACAIROWFZGULOT-HNNXBMFYSA-N 389.517 4.462 0 40 GIAB CN1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 7814897 QQZUUTNTYZJAHO-UHFFFAOYSA-N 396.585 4.224 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)cc1C 7929215 RQJIAVJZQLTEHT-CQSZACIVSA-N 388.261 4.024 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 8088315 GDZFXLAFQPNVBW-UHFFFAOYSA-N 377.396 4.117 0 40 GIAB CC1CCN(C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1 8429754 HUALIIHPSKIWGU-HXUWFJFHSA-N 384.907 4.460 0 40 GIAB CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C)c(Cl)c3)ccc21 8840593 BGTUCFLRBVHLPR-UHFFFAOYSA-N 392.908 4.138 0 40 GIAB Cc1cc(OCC(=O)Nc2nc3ccccc3s2)c2c(C)cc(=O)oc2c1 8997137 IXPCLEFVWRXKMC-UHFFFAOYSA-N 380.425 4.037 0 40 GIAB Cc1nc(-c2cccc(NC(=O)c3cccc(CN4CCCC4=O)c3)c2)cs1 9516036 YNDKNFMSLOBLPP-UHFFFAOYSA-N 391.496 4.493 0 40 GIAB Cc1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10360311 OPBMWJXHKLAMKR-UHFFFAOYSA-N 394.496 4.034 0 40 GIAB COc1ccc(CN(C)Cc2n[nH]c3c2CCCC3)cc1Cc1c(C)noc1C 12143737 WYYRVTVHZZJNAW-UHFFFAOYSA-N 394.519 4.125 0 40 GIAB CCOc1ccc(-c2noc([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)n2)cc1 12416197 LIMMFDOQBIFXHL-CQSZACIVSA-N 383.835 4.309 0 40 GIAB COc1ccccc1CN(C)CC(=O)N[C@H](c1ccc(C)cc1)c1cccs1 12802851 GCEYDXBFQQMARW-HSZRJFAPSA-N 394.540 4.403 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)cn1 12849765 OQFSJTQZPCUDBD-UHFFFAOYSA-N 381.867 4.281 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1cccc(Cl)c1 12909510 NXMCHSLYKQTXOG-UKRRQHHQSA-N 376.909 4.131 0 40 GIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCn3cccc3[C@@H]2C)cc1 12983429 YAEWUBHTKJZNAF-KRWDZBQOSA-N 395.528 4.168 0 40 GIAB CC(=O)Nc1cccc([C@H](C)NC(=O)NCCSc2ccc(C)c(C)c2)c1 12985159 BVIDPIZJRGWHHE-INIZCTEOSA-N 385.533 4.414 0 40 GIAB Cc1ccc(NC(=O)CN(C)C(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1 12987435 NQJZJAFNXJNFTE-UHFFFAOYSA-N 398.532 4.081 0 40 GIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC(C)(C)C 12993513 RFTXOWDGHVXZEB-GFCCVEGCSA-N 383.521 4.157 0 40 GIAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(c1cccnc1)C3 13690028 CJUYFXJSWPNNLJ-UHFFFAOYSA-N 386.407 4.220 0 40 GIAB biogenic CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(=O)NCc1ccco1 14003358 VXGLMTIGHOIMBQ-FQEVSTJZSA-N 392.455 4.314 0 40 GIAB CCN(CC(=O)Nc1ccccc1OC)Cc1csc(-c2cccs2)n1 14014464 FKXFHAFGBKNTLI-UHFFFAOYSA-N 387.530 4.341 0 40 GIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 14048702 MIENOFXPTHCKJF-XLIONFOSSA-N 380.469 4.060 0 40 GIAB CC1CCC(N(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 18147679 AMSOGAAWLVBWOS-UHFFFAOYSA-N 386.517 4.138 0 40 GIAB O=C(Nc1ccccc1OC[C@@H]1CCCCO1)c1cccc(Cn2cccn2)c1 19350049 ZTKANHWEGJJQQD-FQEVSTJZSA-N 391.471 4.132 0 40 GIAB CCC[C@H](C)C(=O)N(C)C1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2 19501833 VXMSMKPZIUIHCK-JVPSVYLMSA-N 386.536 4.004 0 40 GIAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)C1 19528832 QYYJANLECZPDEH-HSZRJFAPSA-N 396.556 4.113 0 40 GIAB Cc1nn(C(C)C)c(C)c1CN1CC[C@H](c2cc(COc3ccccc3)[nH]n2)C1 19704376 ONJMTGZHJOOONH-IBGZPJMESA-N 393.535 4.372 0 40 GIAB Cc1c(NC(=O)c2cc(-c3cccc(F)c3)no2)cccc1C(=O)N1CCCC1 19718170 QASSPHHBTLHSBI-UHFFFAOYSA-N 393.418 4.277 0 40 GIAB COc1ccc(Cl)cc1C(=O)Nc1ccc(OC)c(-c2ccc(CO)o2)c1 20141217 CZRWBXZCLAOIIQ-UHFFFAOYSA-N 387.819 4.362 0 40 GIAB Cc1cccc2c1NC(=O)[C@@]21CC(O)=Nc2c1cnn2-c1ccccc1Cl 20745834 PFRNIRMYNHEINT-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB COc1cc2c(cc1/C=C/C(=O)OCc1cc(-c3ccccc3)no1)O[C@H](C)C2 22132807 XGRKJQNZLWTJGU-XVJNWHFHSA-N 391.423 4.430 0 40 GIAB COc1ccccc1CN(C)C(=O)c1ccccc1OCc1c(C)noc1C 22688984 BJPOWKKDMBHZFB-UHFFFAOYSA-N 380.444 4.151 0 40 GIAB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 22797766 SVCLANVTDUFMMN-MRXNPFEDSA-N 382.895 4.269 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cc(NC(C)=O)ccc3F)cs2)cc1 23003472 MTLSUMLNARTSMJ-UHFFFAOYSA-N 385.420 4.169 0 40 GIAB O=C(Nc1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)s1)c1ccco1 24137319 MXUVJCZUHYARCV-UHFFFAOYSA-N 393.424 4.136 0 40 GIAB C[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccccc1 26755382 CVDGCIDJVSGZNN-XXBNENTESA-N 386.495 4.468 0 40 GIAB Cc1cc(C)c2oc(C(=O)NC[C@H](c3cccs3)N3CCCC3)cc(=O)c2c1 28288430 IFSSEDRUHBNJSO-QGZVFWFLSA-N 396.512 4.038 0 40 GIAB Cc1cccc(OCC(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)c1C 28291549 HDWJRDWEAABFJZ-LJQANCHMSA-N 386.561 4.333 0 40 GIAB CC(C)n1ncc2c(C(=O)N[C@@H](C)c3ccccn3)cc(-c3ccco3)nc21 32208286 WTZDKOALIRSVBM-AWEZNQCLSA-N 375.432 4.158 0 40 GIAB C[C@H]1C(=O)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccc(F)cc1 32909115 OPBZFSWCMZEIMV-NSHDSACASA-N 382.313 4.082 0 40 GIAB Cc1nc2cccnc2n1C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 32949852 PUNVJAYBKKWUCK-UHFFFAOYSA-N 387.846 4.401 0 40 GIAB CSc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1 35684175 HPGSITGURKLZMI-UHFFFAOYSA-N 389.278 4.004 0 40 GIAB CCc1cc(C(=O)N2CCCCCC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1 36621693 ITJVIPGCANSLKH-UHFFFAOYSA-N 392.503 4.316 0 40 GIAB O=C(CSc1nc2ccccc2o1)NCCCOc1cccc2cccnc12 38680880 MVNVDJOOEDBXOA-UHFFFAOYSA-N 393.468 4.053 0 40 GIAB Cc1cccc(Oc2ccc(NC(=O)CSc3nnc(N)n3C3CC3)cc2)c1 40073238 ZJVQSKZVPGDDBQ-UHFFFAOYSA-N 395.488 4.027 0 40 GIAB O=C(NCC1(c2ccccc2)CCCCC1)C1CCN(C(=O)c2ccco2)CC1 40082662 MWDVDFSWNISAHE-UHFFFAOYSA-N 394.515 4.150 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccnc(C)n2)cc1 40082722 GWYZFIVQCLBLBW-QHCPKHFHSA-N 398.466 4.355 0 40 GIAB C[C@H]1CCCCN1CCCCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 40112654 YHSVRUJIDHFMJO-SFHVURJKSA-N 380.536 4.134 0 40 GIAB COc1ccc(N2C(=O)[C@H](Oc3ccc(C)cc3C)[C@H]2c2cscn2)cc1 40157657 RDIXFYAWKHAZPY-WOJBJXKFSA-N 380.469 4.304 0 40 GIAB COc1ccc(CCCNC(=O)c2ccc(CN3CCCCC3)cc2)cc1OC 44851784 MYEQGTHFEAHMEI-UHFFFAOYSA-N 396.531 4.052 0 40 GIAB Cc1nc(C)c(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)s1 55453081 NYWVMRGHHMYZGQ-UHFFFAOYSA-N 398.450 4.257 0 40 GIAB C[C@@H](Nc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1)c1ccccc1 58423841 ABQLOGJPEVXLRN-CQSZACIVSA-N 390.468 4.181 0 40 GIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2cccc(O)c2)cc1 61719677 ASKIHWFTVVEKBO-OAHLLOKOSA-N 395.436 4.302 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccc3ncccc3c2)cc1 72274821 MWXVWUQQNZINSY-UHFFFAOYSA-N 390.439 4.259 0 40 GIAB O=C1CCCN1C[C@@H]1CCCCN1c1nc(-c2cccs2)nc2ccccc12 72281930 RVAXDMTYVSWXQE-INIZCTEOSA-N 392.528 4.340 0 40 GIAB COc1cccc(OCCc2cc([C@@H]3CCN(Cc4ccc(F)cc4)C3)n[nH]2)c1 72371211 JSOAMIPFZRMPQF-GOSISDBHSA-N 395.478 4.168 0 40 GIAB Clc1cc2c(cc1-c1nc3cnccn3c1NCc1ccccc1)OCO2 72389397 IBBJJNOAESCHGV-UHFFFAOYSA-N 378.819 4.391 0 40 GIAB CCOCC1CCN(Cc2ccnc(-c3ccc(Br)cc3)n2)CC1 89986725 ZQSCBKIAYJXLGK-UHFFFAOYSA-N 390.325 4.155 0 40 GIAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 90592737 FUOCELKMKYESDP-SJCJKPOMSA-N 386.498 4.025 0 40 GIAB O=C(NCc1ccc(C(=O)Nc2cccc(Cl)n2)cc1)OCc1ccccc1 95964294 BXRWNUUPJUBXAD-UHFFFAOYSA-N 395.846 4.414 0 40 GIAB C[C@@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@H]1C[C@H]2CC[C@H]1C2 102317119 MONUCLPQMQDMMH-QRKMNUTDSA-N 386.499 4.489 0 40 GIAB O=C(OCc1csc(-c2cccs2)n1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103401111 HXUMDRRFDJWEHZ-NYYJTOMGSA-N 375.515 4.246 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 108897342 NCOWYKHETBVKAR-BOSXTWCSSA-N 392.565 4.164 0 40 GIAB Cc1ccc(CCCNC(=O)COc2ccc(Br)c(C)c2)cc1 218826091 GPHYWFFBUIKNGE-UHFFFAOYSA-N 376.294 4.194 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(OC)c(C)c3OC)N21 222648604 KNQAIXIYGHGFLO-NIKGAXFTSA-N 383.517 4.387 0 40 GIAB CC[C@H](NC(=O)COc1ccc(Br)cc1)c1ccc(OC)c(C)c1 222658547 MIVAWTHWFHSZMS-KRWDZBQOSA-N 392.293 4.412 0 40 GIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3cccnc3)N21 222671002 FVAZVMPPMJHMDD-CWFSZBLJSA-N 375.501 4.247 0 40 GIAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)Cc1cccc(Cl)c1 222742803 FRTGUYQNFRGENI-UHFFFAOYSA-N 376.243 4.245 0 40 GIAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)nc1 222908699 QEECSACFGIURKG-SFTDATJTSA-N 391.544 4.204 0 40 GIAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 222984041 UYAHMLRAJOTALK-OAQYLSRUSA-N 380.488 4.336 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223632163 UBNWSPRMJZEOMG-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 225421368 SWAOMPRINYKXOJ-MOPGFXCFSA-N 398.572 4.153 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225491117 ZTFSGLOGJVFZRZ-UTKZUKDTSA-N 384.495 4.090 0 40 GIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2ccccc2F)CC1 225523517 NIOOBXOVOZERRN-QHCPKHFHSA-N 396.506 4.211 0 40 GIAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)cc1 225527536 YZTQZNODZHPDGJ-HXUWFJFHSA-N 380.532 4.178 0 40 GIAB CCOC(=O)c1cc(NC(=S)NCCOc2ccc(C)cc2)ccc1Cl 225562979 YBIYKDMVCKZQRK-UHFFFAOYSA-N 392.908 4.191 0 40 GIAB Cc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1ccccc1Br 256052115 LZAROVDLXOIFGB-BQYQJAHWSA-N 375.218 4.383 0 40 GIAB CC[C@]1(C)C[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC 256053465 ROIXBUHTHYSRNG-DHIUTWEWSA-N 379.456 4.257 0 40 GIAB Cc1ccc(CN2CC[C@@]3(C2)CN(Cc2ccccn2)c2cccnc23)s1 306135697 OXZOBBRHDDVVKM-JOCHJYFZSA-N 376.529 4.010 0 40 GIAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 408560490 CWICXAOTGNIWAO-UHFFFAOYSA-N 393.896 4.077 0 40 GIAB Cc1cccc(C)c1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 409169207 VRILPXMIDZMCEY-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=C(c1cccc(C(F)(F)F)n1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 568993710 SSAPFCHZAWWRDV-UHFFFAOYSA-N 388.393 4.072 0 40 GIAB Cn1cnc(-c2ccc(NC(=O)N[C@@H]3CCCc4ccc(Cl)cc43)cc2)n1 626489059 RGNMWWZDTLWGJM-GOSISDBHSA-N 381.867 4.335 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CN[C@H]1CCc2[nH]c3ccc(C)cc3c2C1 657428908 DAVSJABGHDXVSA-LLJLJFOGSA-N 392.547 4.308 0 40 GIAB C[C@H](NC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)c1cccc(C(F)(F)F)c1 665370553 QXPOAGFISGHYLP-LBPRGKRZSA-N 390.405 4.450 0 40 GIAB O=S(=O)(Nc1ccccc1)[C@H]1CCCN(Cc2ccc(C(F)F)cc2)C1 680866304 ZWGXGRPKRODTTB-SFHVURJKSA-N 380.460 4.031 0 40 GIAB O=C(O)c1cc(-c2ccccc2)nc2cc(I)ccc12 1857793850 IZHYKUOJVCVCDL-UHFFFAOYSA-N 375.165 4.205 0 40 GIAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(Br)c(F)c1C2=O 1857794905 TVWQUAXBLWPQPO-UHFFFAOYSA-N 398.272 4.344 0 40 GIAB Cc1ccc(O)c(NC(=O)c2ccc(C)c(N3C(=O)c4ccccc4C3=O)c2)c1 692817 NTHFQECMEREWTN-UHFFFAOYSA-N 386.407 4.062 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 717874 XZLAMRFAPXOUAC-LLVKDONJSA-N 382.769 4.350 0 40 GIAB COc1ccc(-c2csc(N3N=C(C(C)C)C[C@@]3(O)C(F)(F)F)n2)cc1 1415788 VMAZQVLSHCRYSJ-MRXNPFEDSA-N 385.411 4.292 0 40 GIAB COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c(OC)c1 2132102 BMGWHSFLJWLYHJ-IYNHSRRRSA-N 392.499 4.039 0 40 GIAB biogenic CC[C@H](C)NC(=O)c1c(N)n(-c2ccccc2Cl)c2nc3ccccc3nc12 2220955 RHWXVQRCCXPDEJ-LBPRGKRZSA-N 393.878 4.338 0 40 GIAB CCCCc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1CCC2 2368319 CWSGEWHKGNICGD-UHFFFAOYSA-N 383.565 4.434 0 40 GIAB CSc1nc(N(C)CCO)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2425671 DYEXVXRDHMVNBD-UHFFFAOYSA-N 388.562 4.002 0 40 GIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3oc4ccccc4c3c2)cc1 2659124 QMGVMBXYCJWHMZ-UHFFFAOYSA-N 394.452 4.089 0 40 GIAB O=C(/C=C/c1cccs1)NC1CCC(NC(=O)/C=C/c2cccs2)CC1 2747594 FDLQDXCJEPWNJY-WGDLNXRISA-N 386.542 4.080 0 40 GIAB COc1ccc([C@@]2(C(F)(F)F)N=C3SC4=C(CCCC4)N3C(=O)N2)cc1 3253524 PLRAGGZQORUPOF-INIZCTEOSA-N 383.395 4.324 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccs2)c2ccccc2)c1 3260915 BYFNEYLFISKYEX-LJQANCHMSA-N 379.437 4.488 0 40 GIAB CCOc1cc(C(=O)Nc2cccc(C(C)=O)c2)cc(Br)c1OC 3359481 GGYJIEGXQQSCAI-UHFFFAOYSA-N 392.249 4.311 0 40 GIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2cccs2)s1 3362713 TVJGHIGJAGTHJW-UHFFFAOYSA-N 390.559 4.369 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1 3468363 YMJAFRPWBSTJDZ-UHFFFAOYSA-N 390.439 4.500 0 40 GIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(Cl)c(OC)c(OC)c1 3551866 WSHDVPGKHRYTIK-UHFFFAOYSA-N 392.835 4.316 0 40 GIAB COC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CCN(C(C)C)C2 4086937 YGONGVIBUZYJDQ-UHFFFAOYSA-N 398.937 4.268 0 40 GIAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)o3)c3ccccc32)c1 4556279 YALDNFFLDAMAIA-DEOSSOPVSA-N 389.451 4.212 0 40 GIAB Cc1cccc(C[C@H](CC(=O)O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 4581069 SAJAGBCAFKVXTR-CQSZACIVSA-N 381.350 4.166 0 40 GIAB O=C([C@@H]1CCCN(Cc2ccc(Br)cc2)C1)N1CCCCCC1 4744904 GRORKUIIVUJROL-QGZVFWFLSA-N 379.342 4.064 0 40 GIAB O=C(c1ccccc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1 5181279 GWOYSJCJRXTRHU-UHFFFAOYSA-N 375.856 4.051 0 40 GIAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1 5435523 JIPAQRNITTVNDW-UHFFFAOYSA-N 399.472 4.047 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1 5772824 PLQYJHHRGDXCOL-GXTWGEPZSA-N 385.485 4.260 0 40 GIAB CC(=O)Nc1cccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 5826248 JYAKIWNCPINDJU-UHFFFAOYSA-N 392.786 4.118 0 40 GIAB Cc1sc2nc([C@@H](C)OC(=O)c3cc4ccccc4cc3O)[nH]c(=O)c2c1C 6039097 FBITYOJKOOHTKU-LLVKDONJSA-N 394.452 4.378 0 40 GIAB C[C@@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1cccs1 6549528 YGMJUQVXCOJAMU-CYBMUJFWSA-N 384.530 4.176 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2 6889172 BANCGQXTXUBBQI-UHFFFAOYSA-N 392.860 4.020 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c1 7399645 UNOSPLOUICFREN-AWEZNQCLSA-N 376.378 4.314 0 40 GIAB COc1ccccc1CNC(=O)CSc1nc(-c2ccc(F)cc2)cs1 7779171 WAWUYYPGSSPODS-UHFFFAOYSA-N 388.489 4.366 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2ccccc2Cl)N2CCCCC2)cc1 8038509 SHRMCPUYMSPURX-NRFANRHFSA-N 386.923 4.235 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8123025 FDXGVFYBHKTCNX-UHFFFAOYSA-N 391.471 4.082 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CNCCCn1cnc2ccccc21 8710731 CCNSFEVDXJJCDZ-UHFFFAOYSA-N 377.467 4.158 0 40 GIAB CCC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8830950 FWMAKEJROMUVCI-UHFFFAOYSA-N 397.525 4.326 0 40 GIAB O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccc(Br)cc1 8915667 YXBDVXXZAYEJLP-UHFFFAOYSA-N 378.613 4.405 0 40 GIAB CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccc(OC)cc1 9461084 ZTCUJOGSFAPVJU-UHFFFAOYSA-N 378.472 4.288 0 40 GIAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(/C=C/c2ccccn2)c1 9613988 CLVWVTPYVMKURM-TUQDCPSNSA-N 386.455 4.401 0 40 GIAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1Cc1ccccc1 10382951 WPMJMFHQUFHDPC-HXUWFJFHSA-N 386.451 4.351 0 40 GIAB FC(F)(F)c1ccc(Cl)c(N2CN(Cc3ccccc3)CNC2=S)c1 12376429 RGECWNHDQXHOLI-UHFFFAOYSA-N 385.842 4.471 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 12556202 QSMOIYLPQGZOJP-QAPCUYQASA-N 387.277 4.195 0 40 GIAB CC(C)c1ccc([C@@H](NC(=O)[C@H]2CCCN(c3ncccn3)C2)C(C)C)cc1 12790351 FTDKTSFQKDDKRR-SFTDATJTSA-N 380.536 4.330 0 40 GIAB CC[C@H](C)[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)OC 12885573 BCURWLYMRHBTNQ-UGSOOPFHSA-N 381.432 4.204 0 40 GIAB biogenic C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccc(Cl)c1 12939557 TTXYAQRNBZWEEX-SXSDINLZSA-N 396.918 4.469 0 40 GIAB c1csc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)c1 12976843 DASVWUBLMKEAKA-HNNXBMFYSA-N 383.473 4.297 0 40 GIAB COc1ccc(CNC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13148823 IPFBCGRNKNZEHG-ALOPSCKCSA-N 377.575 4.314 0 40 GIAB CCn1nc(C)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1 13699481 KCKUWGIUHSMANU-UHFFFAOYSA-N 399.564 4.036 0 40 GIAB O=C(CCC1CCCCC1)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1 13944491 XVUIXHNRSXRYBC-MRXNPFEDSA-N 398.532 4.358 0 40 GIAB CSCc1c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)oc2ccccc12 15623716 OIRLYXNWQOVRSW-UHFFFAOYSA-N 396.468 4.186 0 40 GIAB Cc1noc2nc(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)c12 19565096 HVFQVBCOJRHYEQ-UHFFFAOYSA-N 376.382 4.325 0 40 GIAB CCc1cc(C(=O)Nc2cc(-c3csnn3)ccc2C)c2c(C)noc2n1 19714517 UNXFWKOOYGNHIN-UHFFFAOYSA-N 379.445 4.173 0 40 GIAB Cc1ccc(C(=O)c2ccc(NC(=O)c3cnn(-c4ccccn4)c3C)cc2)cc1 19910996 YKSZCPURVBBFDQ-UHFFFAOYSA-N 396.450 4.367 0 40 GIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](C)c2cccc(Br)c2)c(C)c1 20029793 MTVCKOOBZULKSM-AWEZNQCLSA-N 382.323 4.414 0 40 GIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(CN3CCOCC3)c2)cc1 20104696 GSDKWULOSOXHMG-HSZRJFAPSA-N 396.531 4.045 0 40 GIAB COc1ccccc1CN1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4 20412571 XNAZVAMDYAIJPU-UHFFFAOYSA-N 377.440 4.033 0 40 GIAB biogenic COc1ccc(SCC(=O)NCCSCc2cccc(C)c2)cc1OC 20488994 NIEBQNWQJYAXCG-UHFFFAOYSA-N 391.558 4.154 0 40 GIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1noc(-c2ccc(Cl)cc2)n1 21800676 YMXNYFATGTYSJI-HNNXBMFYSA-N 375.787 4.325 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2ccc3nc(CC)sc3c2)cc1C 22255153 CEDJYWCSKVQGOW-UHFFFAOYSA-N 376.503 4.367 0 40 GIAB CC(C)c1ccccc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 22391243 RQACILHDPREEMF-UHFFFAOYSA-N 388.533 4.338 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)/C=C/c2cccs2)CC1 23921679 CTVLHLMLCKINEX-HVHJFMEUSA-N 383.542 4.276 0 40 GIAB CC(C)(C)c1ccc(-c2csc(NC(=O)CN3CCSC3=O)n2)cc1 24217474 IPFWKLFVFLEGER-UHFFFAOYSA-N 375.519 4.215 0 40 GIAB Cc1oc(-c2ccccc2)nc1CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 25613208 FBHIPCOVTQQJRF-UHFFFAOYSA-N 398.466 4.385 0 40 GIAB Cc1cc(C(=O)NCc2sccc2C)c2cnn(Cc3cccs3)c2n1 25722075 BVNFGWJXDKEOIA-UHFFFAOYSA-N 382.514 4.149 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(C(F)(F)F)nc1 26435591 PJTPQINHPBVCHS-NSHDSACASA-N 376.334 4.318 0 40 GIAB Cc1ccc(OCC(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)cc1 27584428 ZEQTYVRBKWSLSY-HSZRJFAPSA-N 380.532 4.416 0 40 GIAB O=C(COc1cccc(-c2nnco2)c1)Nc1cc(C(F)(F)F)ccc1Cl 29751259 IDZOLEUVFXAELZ-UHFFFAOYSA-N 397.740 4.426 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)NCc2ccc(F)cc2)CC1 30991813 HTFWVYYFNPRPER-HNNXBMFYSA-N 398.507 4.024 0 40 GIAB CCN(Cc1cccc(NC(=O)Cc2ccccc2C)c1)C(=O)C(F)(F)F 32832769 UPVJHEKXEWIVQR-UHFFFAOYSA-N 378.394 4.087 0 40 GIAB Cc1nc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)sc1C 36352920 QIVRYSGICFDRRY-RBUKOAKNSA-N 391.496 4.309 0 40 GIAB O=C(NCc1cc(-c2cc3ccccc3o2)on1)c1cc(-c2cccs2)n[nH]1 36662483 YQYHSPWQPTZXCG-UHFFFAOYSA-N 390.424 4.469 0 40 GIAB O=C1CCCN1c1ccc(CN2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1 36752810 FLHDZOKGIBRZEL-LJQANCHMSA-N 388.515 4.144 0 40 GIAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)N1CCC[C@H]1c1cccs1 39975831 OREJELYGRZCVFG-AWEZNQCLSA-N 388.493 4.128 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(NC(C)=O)ccc1OC 40103993 BXXBBHOKQAYGIY-UHFFFAOYSA-N 381.885 4.423 0 40 GIAB CCOc1ccc2cc(S(=O)(=O)n3cnc4cc(C)c(C)cc43)ccc2c1 41092033 SSQHVQSUYFYBDM-UHFFFAOYSA-N 380.469 4.442 0 40 GIAB COCCN(Cc1ccsc1)S(=O)(=O)c1cc(C)c(Cl)cc1Cl 42382263 IQSZBJNVZQAHHZ-UHFFFAOYSA-N 394.345 4.201 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(Cl)ccc2C)nc(N2CCC[C@@H](C)C2)n1 44168500 OXQRSXAILMCWAH-CYBMUJFWSA-N 388.899 4.001 0 40 GIAB O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1Cc1cccnc1 53597310 NLFJGHLWPJHYIF-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB O=C(Nc1ccccc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O 65215636 SZAXHELWSHPTSP-UHFFFAOYSA-N 376.437 4.069 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@@H](C)c1cccc(Cl)c1)c1c(F)cccc1F 66272553 QREZQHUMMSTWEK-APPDUMDISA-N 380.822 4.063 0 40 GIAB Cc1ccccc1-c1cc2c(N3CCN(c4ccccc4F)CC3)nccn2n1 67285484 RDIAGYFGFUIRCV-UHFFFAOYSA-N 387.462 4.170 0 40 GIAB Cc1noc([C@@H]2CCCN(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)C2)n1 69029369 OVBLQIYMQPNEMY-OAHLLOKOSA-N 398.463 4.221 0 40 GIAB COc1ccc(CN2[C@H]3CC[C@@H]2Cc2c3cnc3cc(C(C)(C)C)nn23)cc1O 72337381 DESGGRXXSPYQNB-WBVHZDCISA-N 392.503 4.003 0 40 GIAB Cc1nnc(Nc2cccc(C3CCN(C(=O)c4ccccc4)CC3)n2)s1 72376128 IXEJCRDRIKRENS-UHFFFAOYSA-N 379.489 4.005 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)s2)cc1 79193498 FWKSQOBEUMDBTH-PKOBYXMFSA-N 399.560 4.121 0 40 GIAB biogenic C[C@@H](OCC(F)(F)F)C(=O)Nc1ccc(N2CCc3sccc3C2)cc1 84037617 JLIQXKNOVUVGFQ-GFCCVEGCSA-N 384.423 4.217 0 40 GIAB O=C(c1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CCCO2)sc2c1CCC2 84392560 OAMRYYQVDGMQFA-CQSZACIVSA-N 375.877 4.239 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(Br)cc2)sc2cccc(OC)c21 97551151 VLZHYCSTUKYWQM-HTXNQAPBSA-N 391.290 4.235 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=S)Nc1ccccc1)c1cccc(F)c1 100426876 FUADNMPSOYNELF-PMACEKPBSA-N 397.519 4.338 0 40 GIAB C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103119751 KGHPJNWAPITHMI-MMNPAVHPSA-N 377.575 4.485 0 40 GIAB Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118915998 NGPBGXXVOJHCFZ-RCTPXYTJSA-N 396.575 4.406 0 40 GIAB COc1cccc(NC(=O)NCc2ccc(C(=O)c3ccccc3)s2)c1OC 211086359 FXCKDOSGFWKBMW-UHFFFAOYSA-N 396.468 4.318 0 40 GIAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 219024358 VDXBEKQSUKSQJB-IAGOWNOFSA-N 379.456 4.199 0 40 GIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(OC)cc2C)cc1 222540043 AJVYXTFNICUMDW-UHFFFAOYSA-N 391.489 4.070 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 222630050 DXWKHTWEFGXONY-KRWDZBQOSA-N 392.474 4.075 0 40 GIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 222673792 QJGZVSSWECFWTF-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB O=C(COc1ccc2c(c1)CCCC2)NCCOc1cccc2ccccc12 223572830 ZQAYPFAZQFMAEW-UHFFFAOYSA-N 375.468 4.293 0 40 GIAB CCSc1nnc(NC(=O)CSCc2ccc(Cl)cc2F)s1 224006338 JBOIESIABUKTBE-UHFFFAOYSA-N 377.919 4.315 0 40 GIAB CCOc1ccc(CNC(=S)Nc2ccc(Br)cc2F)cc1 225431108 YGFCJEYRIODHPG-UHFFFAOYSA-N 383.286 4.474 0 40 GIAB CCC1(CC)C[C@@H](NS(=O)(=O)Cc2ccc(F)cc2)c2ccccc2O1 225497010 HYZYJOFJEQECMG-GOSISDBHSA-N 377.481 4.328 0 40 GIAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225692848 VPZJWYBMVHSAOQ-PGRDOPGGSA-N 376.541 4.474 0 40 GIAB CCO[C@]1(C(=O)Nc2ccc(OCCN(CC)CC)cc2)CCC[C@@H](C)C1 225714593 YWINJQFPQLDMKL-XMSQKQJNSA-N 376.541 4.331 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1 225821994 AZGPLGUXPQCGCC-NRFANRHFSA-N 379.497 4.432 0 40 GIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 225828358 JFVNYMRFINRZRG-QGZVFWFLSA-N 383.473 4.318 0 40 GIAB CC(=O)Nc1ccc([C@H]2CC(c3ccco3)=NN2C(=O)c2cccs2)cc1 226817787 QTJOJTDGQAVWHQ-QGZVFWFLSA-N 379.441 4.291 0 40 GIAB Cc1nn(CCNC(=O)c2ccccc2Br)c(C)c1-c1ccccc1 238879882 OZIGXRMXUNGCGZ-UHFFFAOYSA-N 398.304 4.359 0 40 GIAB CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2)C1 248145061 RYYOHVNNKMYFDP-SBHAEUEKSA-N 395.547 4.266 0 40 GIAB CCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(C)=O)cc1OC 257240456 HTOGRKQLBZPWCZ-KKLOIMHHSA-N 387.520 4.112 0 40 GIAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 408628821 BQRCUWJPFLECIC-ZDUSSCGKSA-N 386.517 4.403 0 40 GIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(N3CCCCC3)o2)S1 408814418 VONGDBMAIDKLGZ-UHFFFAOYSA-N 398.508 4.350 0 40 GIAB CCCc1sc(NC(=O)c2cccnc2)nc1-c1ccc(OC)c(OC)c1 408836929 XBBKSEAACKRNEA-UHFFFAOYSA-N 383.473 4.427 0 40 GIAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCCCC1 408973960 RSSLPUWSZRVNGM-HSZRJFAPSA-N 394.540 4.129 0 40 GIAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1O 409114703 IEELRUJJVMFUOE-UHFFFAOYSA-N 383.229 4.316 0 40 GIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(C)C 409193527 FIWWTHIDMHLCSQ-UNOMPAQXSA-N 394.471 4.213 0 40 GIAB Cc1nc([C@@H](C)NC(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CCC2)n[nH]1 504995838 HJERIZIRKRIDTA-BMIGLBTASA-N 381.402 4.034 0 40 GIAB CCOc1ccc(-c2nc(C)c(C(=O)NC[C@H](O)C3CCCCC3)s2)cc1 524358995 YEZUBACAOHEDCR-SFHVURJKSA-N 388.533 4.188 0 40 GIAB O=C(O)CN1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585263131 NWRVEYLWRZJAGX-UHFFFAOYSA-N 394.500 4.213 0 40 GIAB Cc1ccccc1OC[C@]1(O)COCCN([C@H]2CC[C@H](c3ccccc3)CC2)C1 585286679 HORKSCRRVYRWPX-VDKIKQQVSA-N 395.543 4.164 0 40 GIAB O=C(CCCn1cccc1)N1CCc2[nH]c3c(Br)cccc3c2C1 604419197 HCYKPLMEOFTBNE-UHFFFAOYSA-N 386.293 4.097 0 40 GIAB CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](c2ccccc2)C1 1129643282 HKCYXCBGQCODPM-HXUWFJFHSA-N 398.478 4.189 0 40 GIAB Cc1cc(NC(=O)c2cc3c(nc2O)CCCCC3)n(-c2cccc(Cl)c2)n1 1252003930 DBKLOCUKVNRGPL-UHFFFAOYSA-N 396.878 4.456 0 40 GIAB CC1(C)C[C@@]2(CCCN2C(=O)c2n[nH]c3ccccc23)CN1c1cccc(F)c1 2037977961 AICJSYJQRAAGFY-QHCPKHFHSA-N 392.478 4.366 0 40 GIAB CCn1c[n+](CC[n+]2cn(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21 891042 FDWPKTHIUBPYRX-UHFFFAOYSA-N 389.330 4.218 0 40 GIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)c1 894660 NQAMDYSFSQHEFO-UHFFFAOYSA-N 396.516 4.050 0 40 GIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2cc1C 902885 RPYBSBYHVWZBGH-UHFFFAOYSA-N 380.469 4.451 0 40 GIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(O)cc1 907361 SSXPHECEHFVJKP-UHFFFAOYSA-N 382.489 4.018 0 40 GIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1ccc(F)cc1 1013100 KORSKMOHDIRYJM-OQLLNIDSSA-N 390.823 4.154 0 40 GIAB CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@@](C)(CC)C3 1254249 XHYYPQSFRWAWPC-QFIPXVFZSA-N 395.528 4.443 0 40 GIAB CC(=O)N1[C@@H](c2ccc(C(C)C)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)O 2095266 NFPGWCDFFFSLBG-IRLDBZIGSA-N 376.456 4.239 0 40 GIAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2F)N1c1nccs1 2249573 DJKFQPCNEJPWFO-INIZCTEOSA-N 378.384 4.138 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)c2ccc(F)cc2)cc1 3241192 XILPUKMFFBJPSF-UHFFFAOYSA-N 376.383 4.405 0 40 GIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NCc1ccccc1Cl 3337512 VVNLOXYCJCSPCP-UHFFFAOYSA-N 396.661 4.285 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1N 3439103 UCGQQWCIZRERGI-ZDUSSCGKSA-N 399.495 4.042 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccc(C)cc2O3)cc1 3997624 SYLDAAULZXIITA-UHFFFAOYSA-N 394.452 4.462 0 40 GIAB Cc1nnc(S[C@H](C)C(=O)Nc2cccc3ccccc23)n1C[C@@H]1CCCO1 4130604 FHTZIRBHCNGZAA-PBHICJAKSA-N 396.516 4.038 0 40 GIAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 4411573 MKOKTVVOTAYKHE-UKBGNOBASA-N 397.563 4.433 0 40 GIAB O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N(Cc1ccccc1)Cc1ccccc1 5122939 JYERABZBMCRXRP-JOCHJYFZSA-N 399.494 4.204 0 40 GIAB COc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1ccccc1 5223367 QBMVMOZGHRAPRZ-UHFFFAOYSA-N 391.475 4.252 0 40 GIAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc4c(c2)OCO4)N3)C1 5274742 BZOXZGJVHGZOBZ-KZULUSFZSA-N 384.501 4.482 0 40 GIAB Cc1cc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2c(C)cccc12 5582404 PYSKWCFSWCKXPP-HNNXBMFYSA-N 394.496 4.377 0 40 GIAB CCCCCc1nnc(NC(=O)COc2ccc(Br)cc2)s1 5617055 IWHQNKRWIGNUJH-UHFFFAOYSA-N 384.299 4.051 0 40 GIAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCC(=O)O 5727281 YUDHVNUWPNRLEA-UHFFFAOYSA-N 375.446 4.174 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(C)C2CCCCC2)n1 6007480 ORDGVLAWJTXTHX-UHFFFAOYSA-N 394.928 4.017 0 40 GIAB O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl 6147230 SUYLXBGDFBYPRJ-UHFFFAOYSA-N 386.860 4.393 0 40 GIAB COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccccc1F 6348350 RPOMMGVCVLZMBR-BOPFTXTBSA-N 383.444 4.425 0 40 GIAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1cccc(F)c1 7299233 UWKVIBFIRZFRDC-CQSZACIVSA-N 384.480 4.147 0 40 GIAB O=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)cc1F 7573219 TUABGFIOGJJVBQ-UHFFFAOYSA-N 380.398 4.274 0 40 GIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1c2ccccc2Oc2ccccc21 7792029 OFRIBHMCEQQTAC-IBGZPJMESA-N 384.479 4.315 0 40 GIAB Cc1nnc(COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)o1 7988261 LRFQJQCBEHKUJU-AWEZNQCLSA-N 379.460 4.434 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnnn2C2CC2)c2ccccc2)c1 8075417 JAVVZACSNPBFFR-GOSISDBHSA-N 379.489 4.097 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)[C@@H]1CCCc2ccccc21 8126341 XNMRFLJYUBXLMS-JOCHJYFZSA-N 388.515 4.437 0 40 GIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 8867770 CWRMJLWLATUSFK-IBGZPJMESA-N 397.858 4.418 0 40 GIAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(C)c(C)c3)=NN12 10214280 QYDUZYMNWZKWGI-QFIPXVFZSA-N 389.499 4.186 0 40 GIAB Cc1nc(SCC(=O)N2c3ccccc3CC[C@H]2C)n(C[C@H]2CCCO2)c1C 10380758 ODHGOMPTRCHSJR-DNVCBOLYSA-N 399.560 4.139 0 40 GIAB Cc1cccn2cc(COc3ccc(C(=O)NCCc4cccs4)cc3)nc12 11563629 KTBZTIMZGOGUGG-UHFFFAOYSA-N 391.496 4.256 0 40 GIAB CCc1ccccc1Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1 12234997 FCNIAEHMRHMQTM-UHFFFAOYSA-N 390.491 4.066 0 40 GIAB CC(=O)CCCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 12811782 UUPGLJJCCOGXQB-UHFFFAOYSA-N 375.472 4.257 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1 13022406 MLSWTLLUOZYMBS-UHFFFAOYSA-N 378.831 4.481 0 40 GIAB O=C(CSc1nc(Cc2ccccc2)n[nH]1)c1ccc(Br)cc1 14152572 QBRNEVVWZIBWGW-UHFFFAOYSA-N 388.290 4.133 0 40 GIAB Cc1cc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2n1 14184580 PBMUNLMMALNLCG-UHFFFAOYSA-N 385.920 4.216 0 40 GIAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)NCC12CC3CC(CC(C3)C1)C2 14242693 LQFJDYQCHKDXPN-UHFFFAOYSA-N 388.562 4.002 0 40 GIAB Cc1nc(C)c(CCC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)c(=O)[nH]1 16469742 SIMMGCZTNCWBAV-UHFFFAOYSA-N 396.516 4.007 0 40 GIAB Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 16755767 MPPNUIOGJVAVQJ-UHFFFAOYSA-N 391.287 4.134 0 40 GIAB O=C(Cc1csc(Nc2ccc(F)cc2)n1)NCc1c(F)cccc1F 16850233 HABGHMQSCMTKJA-UHFFFAOYSA-N 377.391 4.163 0 40 GIAB COc1ccc(-n2nnc(C(=O)OCc3cccc(Cl)c3)c2C)cc1Cl 16991744 FGVJUNBEAPMORM-UHFFFAOYSA-N 392.242 4.248 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cccc(F)c1 19017573 CURMUWQDNHLVPX-DNVJHFABSA-N 394.490 4.225 0 40 GIAB CC(C)(C)[C@H]1CCc2onc(C(=O)N3CCCC[C@@H]3CCN3CCCC3)c2C1 19082419 VOYVVTFATHRADG-ZWKOTPCHSA-N 387.568 4.306 0 40 GIAB Cc1cc(-c2cnc(C)nc2[C@H]2CCCCN2C(=O)c2cccc(F)c2)on1 19121924 WWMRCVAELCWKFE-GOSISDBHSA-N 380.423 4.255 0 40 GIAB CCN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(CN2CCCCC2)c(C)o1 19526566 FZXMJAWGLPCUQN-HSZRJFAPSA-N 396.531 4.350 0 40 GIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1c1n[nH]cc1-c1ccncc1 19559026 JCJLVDYRGMXZSY-QGZVFWFLSA-N 382.851 4.111 0 40 GIAB CSCC[C@H]1CN2CCC[C@H]2CN1Cc1ccccc1OCc1ccccn1 19574040 XMCHDILIAYNMON-VXKWHMMOSA-N 397.588 4.062 0 40 GIAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2ccccc21 20735360 YFPCPPPUCARPKL-QHCPKHFHSA-N 386.455 4.153 0 40 GIAB O=C(COc1ccccc1-c1nc(-c2ccccc2)no1)NC1CCCCC1 21524612 VRRUWRZOXPFQAI-UHFFFAOYSA-N 377.444 4.231 0 40 GIAB C[C@@H](NC(=O)COc1cccc(N2CCCC2=O)c1)c1cccc2ccccc12 21708551 GDOQKHUDUDYWAO-QGZVFWFLSA-N 388.467 4.223 0 40 GIAB CCOc1ccc(CNC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1OCC 22526202 XCNYWQXLZCSOHO-SFHVURJKSA-N 385.504 4.493 0 40 GIAB Oc1nc(SCc2cc(-c3ccccc3)on2)nnc1-c1ccc(F)c(F)c1 24747944 YXNXHJODEHAIDV-UHFFFAOYSA-N 398.394 4.470 0 40 GIAB Cc1c(C(=O)NCC2(N(C)C)CCCCC2)oc2cc(Br)ccc12 27583348 FHRVCRBFNBYPAF-UHFFFAOYSA-N 393.325 4.498 0 40 GIAB Cc1ccccc1-n1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1 27752847 WAVUNNPKFIXLMO-UHFFFAOYSA-N 392.528 4.394 0 40 GIAB Clc1cc2c(c(CSc3nncn3CCc3cccs3)c1)OCOC2 29988386 YSTOHQWYLCAALC-UHFFFAOYSA-N 393.921 4.395 0 40 GIAB O=C(NCc1ccccc1F)c1ccc(Cl)cc1I 31688781 KZHVOPICFAWFQU-UHFFFAOYSA-N 389.595 4.014 0 40 GIAB CCN(Cc1nc(=O)c2ccc(Cl)cc2[nH]1)Cc1ccccc1OC(F)F 32825199 SCMVUMYMFRCZNG-UHFFFAOYSA-N 393.821 4.200 0 40 GIAB COc1cccc(C(=O)N2CCN(Cc3csc(C4CCCCC4)n3)CC2)c1 36393918 QMVWKCNEDBMLOC-UHFFFAOYSA-N 399.560 4.157 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1c[nH]c2ccccc12 38186375 DHMLLXVIWQLRDW-UHFFFAOYSA-N 377.473 4.177 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N[C@@H](C)CCc1ccc(O)cc1 40071909 WRSLMCLHDOHXNQ-INIZCTEOSA-N 392.503 4.015 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 40128337 OOEBIULGTXOXOT-UHFFFAOYSA-N 392.255 4.158 0 40 GIAB CC(C)Oc1ccc(CNC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 43754872 XGHWABYHXJMBJU-AWEZNQCLSA-N 392.293 4.320 0 40 GIAB CSc1ccccc1CN1CCC(CNC(=O)NCCc2ccccc2)CC1 43991663 YFFOOENOEJOKMD-UHFFFAOYSA-N 397.588 4.162 0 40 GIAB Cc1ccc2nc(C)c(C(=O)NCc3ccc(N4CCC(C)CC4)nc3)cc2c1 48300264 GGFYOQUGPQTUSJ-UHFFFAOYSA-N 388.515 4.413 0 40 GIAB CSc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)n2)c1 49006385 TUFKJIXTECQAOS-UHFFFAOYSA-N 396.859 4.325 0 40 GIAB O=C(NCC1CCC1)c1cccnc1Oc1ccc(F)cc1Br 58357408 XMGOZPBVHRVTLU-UHFFFAOYSA-N 379.229 4.305 0 40 GIAB CCOC(=O)[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cc(C)c(CC)s1 58430868 MXCKXXWSBSOLFS-KRWDZBQOSA-N 381.444 4.274 0 40 GIAB Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cn1 61721818 NWJTWKJVLBRVMI-UHFFFAOYSA-N 377.835 4.179 0 40 GIAB O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2ccccc2F)C1 72358926 MVVANDJPHYZJTM-KRWDZBQOSA-N 393.437 4.371 0 40 GIAB Cc1cc(-c2snnc2[C@@H]2CCCN(Cc3cc(F)ccc3F)C2)on1 72396696 HVJRQAIIFXUKQO-GFCCVEGCSA-N 376.432 4.159 0 40 GIAB C[C@@H](NC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(Br)c1 78517747 MSWXZWPCBFWNGM-CYBMUJFWSA-N 383.330 4.499 0 40 GIAB CC(C)Oc1cccc([C@@H](C)NC(=O)c2cccc(Nc3cnn(C)c3)c2)c1 78995559 ZHVGRNRGLXEWLU-MRXNPFEDSA-N 378.476 4.442 0 40 GIAB Cn1cccc1[C@@H]1CCCCCN1C(=O)c1ccc(-c2ccccc2)[nH]c1=O 84321793 FNJOBSPUYMIQDJ-NRFANRHFSA-N 375.472 4.138 0 40 GIAB Cc1noc(-c2ccc(NS(=O)(=O)c3cc(C)c(F)cc3F)c(Cl)c2)n1 96013471 WUTQNNCTNKOBFJ-UHFFFAOYSA-N 399.806 4.086 0 40 GIAB O=C(NCc1cccc(F)c1)c1cc2c(s1)CCN2C(=O)c1ccc(F)cc1 96146802 RZYIQPDGSKPEGJ-UHFFFAOYSA-N 398.434 4.159 0 40 GIAB COc1cc(C2=N/C(=C/c3cc4ccccc4o3)C(=O)O2)ccc1OC(F)F 96935665 GXTVYEIRSMGZES-GXDHUFHOSA-N 385.322 4.387 0 40 GIAB O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 101657083 PWCKRQUHSWKZMV-XBXGTLAGSA-N 392.908 4.013 0 40 GIAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)n2)c1 219303831 HUCDQEMBWARXMB-KRWDZBQOSA-N 379.460 4.054 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 219334366 BTELUUWXDPVIQH-HXUWFJFHSA-N 393.487 4.478 0 40 GIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 222442319 WHBFRCXOSCXBBU-AWEZNQCLSA-N 393.314 4.008 0 40 GIAB Cc1cccc(NC(=O)CCNC(=O)c2ccc3c(c2)nc(Cl)n3C(C)C)c1 222551142 QLQCYZCSJFOXLH-UHFFFAOYSA-N 398.894 4.338 0 40 GIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 222659310 PLTOPNOXEKEWAV-LJQANCHMSA-N 396.531 4.178 0 40 GIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222735740 VBUCYKHIJXVZLR-KSSFIOAISA-N 389.879 4.454 0 40 GIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 223047709 MZDTYKZBCXBAHA-WOJBJXKFSA-N 384.549 4.007 0 40 GIAB CSc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)C(C)C 223066689 RSKKNWQJFVFDTB-UHFFFAOYSA-N 378.519 4.112 0 40 GIAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1 223410586 RUGQFCYESKAUOI-NHCUHLMSSA-N 392.528 4.208 0 40 GIAB COc1ccc(CNC(=S)Nc2ccc(N3C[C@@H](C)C[C@H](C)C3)nc2)cc1 223926983 KEIAPTMPMPXHAE-HOTGVXAUSA-N 384.549 4.059 0 40 GIAB CC(C)(Cc1ccccc1)NC(=O)c1cccc(I)c1 224969617 GUESQZKKAXVZFM-UHFFFAOYSA-N 379.241 4.042 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCS/C2=C/c2nc3ccccc3n2C)cc1 225235981 UXTVGMZAQSQFIR-TZLYQZOHSA-N 391.496 4.169 0 40 GIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1cc(C)ccc1C 225447599 KVCUKCRICDKFDE-HSZRJFAPSA-N 394.559 4.222 0 40 GIAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc3c(c2)OCO3)cc1OCC 225749819 FMXBQMWRYQOSAL-ZDUSSCGKSA-N 388.489 4.260 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCC2)c(C)n1 225861710 MVBWQPJSJXQCGE-UHFFFAOYSA-N 386.467 4.395 0 40 GIAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Oc1ccc2oc3ccccc3c2c1 226857532 XVJYIIMJBWIWTI-UHFFFAOYSA-N 382.393 4.360 0 40 GIAB COc1cccc2cc(C(=O)NC[C@@](O)(c3ccsc3)c3cccs3)oc12 245180743 ZIXOAHORAIHATN-HXUWFJFHSA-N 399.493 4.230 0 40 GIAB COc1ccccc1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257317240 VIXRGSJILNTQGE-SFHVURJKSA-N 376.456 4.294 0 40 GIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1C[C@H]1CCCO1 260910175 CENZMXQLBFTGEW-UIFIKXQLSA-N 396.560 4.150 0 40 GIAB CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(Cc1ccc(Cl)cn1)CC2 567148220 IXPHVAOZYJYPMZ-LJQANCHMSA-N 389.952 4.200 0 40 GIAB O=C(NCCn1nc(C2CC2)cc1C1CC1)Nc1ccccc1C(F)(F)F 585300109 KBPBNDCUWFNPDJ-UHFFFAOYSA-N 378.398 4.478 0 40 GIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3C[C@H]3Cc3ccccc3)c12 607573940 FGUVNYWDXCJNNV-CTNGQTDRSA-N 396.494 4.305 0 40 GIAB Cn1nc2cc(Br)ccc2c1C(=O)N1CC(C)(C)c2ccccc21 1131857362 MRUMMTJFFKXGFW-UHFFFAOYSA-N 384.277 4.274 0 40 GIAB Cc1ccc(Oc2ccccc2C(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 2037873297 BHJSNCJPKBCVON-UHFFFAOYSA-N 385.416 4.045 0 40 GIAB CC1(C)C[C@@H]2CN(C(=O)c3c(F)cncc3F)CC[C@@H]2N1c1ccc(F)cc1 2037988532 SIVZECRWMNRGCY-ACJLOTCBSA-N 389.421 4.019 0 40 GIAB COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(Cl)cc2)n1 684959 OINGUWIIIHDMOE-UHFFFAOYSA-N 386.791 4.159 0 40 GIAB CCC(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OC 872030 BJZSVYDZANKMCS-UHFFFAOYSA-N 380.853 4.097 0 40 GIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2C)cc1 917250 HSUSOWWFQXCOGA-OAHLLOKOSA-N 394.500 4.112 0 40 GIAB CC(C)c1nc2ccccc2c2nnc(SCC(=O)N(C(C)C)C(C)C)n12 1327774 DUVLNGRFZPBKLB-UHFFFAOYSA-N 385.537 4.138 0 40 GIAB O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccc(F)cc1 2217497 IQDICQILMBWOQP-UHFFFAOYSA-N 397.413 4.014 0 40 GIAB CC(C)c1nc2sc3c(NCCCO)ncnc3c2c2c1COC(C)(C)C2 2295630 LWUCCVYVMGZBSF-UHFFFAOYSA-N 386.521 4.009 0 40 GIAB Cc1cccn2c(=O)c3cc(C(=O)N(Cc4ccccc4)C(C)C)sc3nc12 2466895 GHGZPZKXEUEPRB-UHFFFAOYSA-N 391.496 4.268 0 40 GIAB COc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1 3305101 STXKIFTXGGRYRR-UHFFFAOYSA-N 376.791 4.076 0 40 GIAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(F)cc1Cl 3452731 YYOYMCPVQJYNPA-NSHDSACASA-N 376.844 4.179 0 40 GIAB CCC[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1Cl 4110118 JZHABBXZUXAGSM-OAHLLOKOSA-N 399.299 4.310 0 40 GIAB O=C(c1ccc(Br)cc1)N1CCN=C1SCc1ccccc1 4119814 PARCXLFXLMKUJR-UHFFFAOYSA-N 375.291 4.194 0 40 GIAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCO1 4341998 IWMQNVIYIVGGOW-SFHVURJKSA-N 394.427 4.201 0 40 GIAB Cc1ccc(C)c(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1 4463977 CGYQOMJTKXARSN-RUZDIDTESA-N 384.479 4.493 0 40 GIAB O=C(O)[C@@H]1CS[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1 4558091 BPHGDLZTRUYOOJ-HOTGVXAUSA-N 384.284 4.361 0 40 GIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(Br)c2)cc1 4670411 NCWMPZCENJFWGF-UHFFFAOYSA-N 392.249 4.277 0 40 GIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCc4ccc(F)cc4)c(C)c3cc12 4743953 NCBNHSMHFNLODA-UHFFFAOYSA-N 393.414 4.462 0 40 GIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)C1CCCCC1 5136648 RZNBHSBWQWRKKS-UHFFFAOYSA-N 398.528 4.347 0 40 GIAB COCc1cc(=O)[nH]c(-c2cc(Cl)nc(Oc3ccc(Cl)cc3)c2)n1 5177861 CRMADLHIHKMRTO-UHFFFAOYSA-N 378.215 4.077 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)NC2CCCCC2)cc1Cl 6104126 GSFYZQSVOOXRPQ-ZDUSSCGKSA-N 378.929 4.159 0 40 GIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccc1F 6451396 CVULMOAFPMQBLY-UHFFFAOYSA-N 384.480 4.452 0 40 GIAB CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1 6597891 RTHVXQDOCBGDPK-HXUWFJFHSA-N 395.528 4.134 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1 7216390 PELPGKYKSWFXRO-FQEVSTJZSA-N 378.428 4.124 0 40 GIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCCCc1nc2ccccc2s1 7784933 DKPMRWWSHITSRR-UHFFFAOYSA-N 399.491 4.245 0 40 GIAB Cc1ccc(NC(=O)[C@H](C)n2nnc3sc(-c4ccccc4)cc3c2=O)cc1 7995141 BZUBWHZEEDUTMI-AWEZNQCLSA-N 390.468 4.028 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c(C)n1CC(F)(F)F 8329027 HPTCBOKCNJIWCB-UHFFFAOYSA-N 385.407 4.257 0 40 GIAB O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cc(Cl)ccc1Cl 8379291 VNMHWOIMJRRVEJ-UHFFFAOYSA-N 390.255 4.412 0 40 GIAB Cc1ccc(-c2n[nH]c(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)n2)cc1 8507635 KFAJPJDNLWFYLH-UHFFFAOYSA-N 396.560 4.205 0 40 GIAB CCOc1cc2c(cc1CSc1nnc3[nH]c4ccccc4n13)O[C@@H](C)C2 8705110 BZEZZRYTWHLHKM-LBPRGKRZSA-N 380.473 4.225 0 40 GIAB Cc1nc2nc(NCc3c(F)cccc3Cl)nn2c(O)c1Cc1ccccc1 8969277 PIKPLNYTIPJWHU-UHFFFAOYSA-N 397.841 4.134 0 40 GIAB O=C(c1ccc(COCC(F)(F)F)cc1)N1CCc2[nH]c3ccccc3c2C1 9956605 XBTVKYOQSQZQSG-UHFFFAOYSA-N 388.389 4.445 0 40 GIAB CC(C)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 10035938 KYBRAAHFNVQRGW-JOCHJYFZSA-N 383.511 4.487 0 40 GIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(c2ccccc2F)CC1 10056277 VICPWMHHRJCADC-UHFFFAOYSA-N 383.854 4.298 0 40 GIAB CC(C)[C@@H](NC(=O)N[C@H](C)c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 10281525 OHZUNHNKCMQIMP-ZUOKHONESA-N 390.430 4.494 0 40 GIAB COc1ccc(CNC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)cc1 11247347 IWMRNUBPSDTAPG-UHFFFAOYSA-N 391.402 4.276 0 40 GIAB CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nnc2ccccc21 11565872 UFRIODRQKMZGKG-UHFFFAOYSA-N 387.505 4.145 0 40 GIAB COc1ccc(-c2nnc(SCc3cn4cccc(C)c4n3)o2)cc1OC 12248650 TYUUIZYAJNJGKG-UHFFFAOYSA-N 382.445 4.002 0 40 GIAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)CCC 12390322 AIKLSPPXSQLALR-UHFFFAOYSA-N 376.522 4.476 0 40 GIAB COc1cccc(OC)c1Oc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 12409239 JFLFJBDHOJXXCA-UHFFFAOYSA-N 382.807 4.254 0 40 GIAB CC(=O)N[C@@H](C)c1ccc(C2=NN=C(Nc3cccc(C)c3C)SC2)cc1 12527511 YORHEWVQJLPERR-HNNXBMFYSA-N 380.517 4.420 0 40 GIAB CCOCCCNC(=O)c1cccnc1Sc1ccc(Br)cc1 12736191 JNPXYIYFLJUEJA-UHFFFAOYSA-N 395.322 4.152 0 40 GIAB O=S(=O)(c1cccc(F)c1)N1CCCC[C@H]1c1nc2ccccc2s1 12784572 VQGQQKSMCWJLIP-INIZCTEOSA-N 376.478 4.351 0 40 GIAB O=C(C[C@H]1Sc2ccccc2NC1=O)N[C@H](c1ccccc1)c1cccs1 12794214 GPXNSRZIYQUWSY-UYAOXDASSA-N 394.521 4.457 0 40 GIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCc1ncc(-c2ccccc2)o1 12795057 XGRBPUJZOIKKDM-UHFFFAOYSA-N 394.471 4.340 0 40 GIAB CCc1nn2c(C)c(C(=O)Nc3ccccc3)nnc2c1-c1ccc(F)cc1 13610796 JBPXRHGNDQBWSB-UHFFFAOYSA-N 375.407 4.054 0 40 GIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCCc1ccc(F)cc1 13613323 LPDRJXUDJDGNRG-UHFFFAOYSA-N 376.280 4.185 0 40 GIAB COc1ccc(CN2CCC(c3nc(C)n4c(C)csc34)CC2)c(OC)c1 19240574 DSBDASJRGUFBMU-UHFFFAOYSA-N 385.533 4.409 0 40 GIAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccccc1OC)n1nc(C)cc1C 19499474 JBQIXLKOOSDESP-RBBKRZOGSA-N 377.488 4.365 0 40 GIAB CCC(CC)C(=O)N(C)C1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2 19500050 AYQJWNNZFIWCBS-UHFFFAOYSA-N 386.536 4.004 0 40 GIAB COc1ccc(CN(Cc2cccnc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 19554812 RMSVURKUARYZQN-BJKOFHAPSA-N 392.474 4.414 0 40 GIAB CCN(CC)C(=O)[C@@H]1CCCN(C(=S)Nc2ccc(Cl)c(Cl)c2)C1 19691452 LXXOXCLXYJHVIM-GFCCVEGCSA-N 388.364 4.271 0 40 GIAB COc1ccc(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1 20144658 SMYNRUVNVFULEH-UHFFFAOYSA-N 387.819 4.118 0 40 GIAB Cc1cccc([C@@](O)(c2ccccc2)[C@H](CN2CCOCC2)c2ccccc2)c1 20440659 DGRSYBGFFBYEHK-FTJBHMTQSA-N 387.523 4.347 0 40 GIAB CN1CCCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1 22002228 OEYDBWKMXFZENQ-SFHVURJKSA-N 381.907 4.298 0 40 GIAB Oc1c([C@H](c2ccccc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22851744 CGMBIJIQHMJOHM-INIZCTEOSA-N 380.473 4.332 0 40 GIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)cc1C 23787704 AUAUNTGCPSCHEI-UHFFFAOYSA-N 384.457 4.258 0 40 GIAB Cc1ccccc1Nc1nc(N)nc(CN2CCc3sccc3[C@@H]2C2CC2)n1 23907767 RXNHCASHAFRPBD-IBGZPJMESA-N 392.532 4.077 0 40 GIAB O=c1cc(CNc2cccc(OCc3ccc(F)cc3)c2)nc2sccn12 26787734 QRXGPPHNDXCARX-UHFFFAOYSA-N 381.432 4.086 0 40 GIAB O=C(CSc1ccc2ccccc2c1)NCc1ccccc1Cn1cccn1 27253966 ZQCUCUMMGCUSIM-UHFFFAOYSA-N 387.508 4.493 0 40 GIAB CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C 31165417 OEWYXUOBTOXNMX-VBIQWIQDSA-N 378.509 4.112 0 40 GIAB biogenic,in-vitro Cc1cccc(N2CCN(C(=O)CCc3cccc(Br)c3)CC2)c1 32837398 ULMMHPJFCRQMHQ-UHFFFAOYSA-N 387.321 4.039 0 40 GIAB COc1ccccc1-c1csc(-c2nnn(-c3ccc(C)c(C)c3)c2N)n1 33265158 NJXJGUNPCRDIER-UHFFFAOYSA-N 377.473 4.265 0 40 GIAB C[C@H]1CCCN(C(=O)COc2ccccc2-c2noc(-c3ccccc3)n2)C1 33325238 DOYSHBSNOJCBSH-INIZCTEOSA-N 377.444 4.041 0 40 GIAB CC[C@H](C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1)n1nc(C)cc1C 36752593 TVUVHIUHWUHSRN-QGZVFWFLSA-N 394.504 4.013 0 40 GIAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 40105521 VSBJPJXMAVJOQL-RDTXWAMCSA-N 393.915 4.184 0 40 GIAB O=C(Cc1csc(-c2ncccn2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1 40146507 BZCFXZAIZXBOGT-UHFFFAOYSA-N 398.797 4.454 0 40 GIAB Cc1cccc(C(=O)NCCc2nc3ccccc3n2CC(=O)c2ccccc2)c1 40201175 BQNYMYTUZBNRBJ-UHFFFAOYSA-N 397.478 4.200 0 40 GIAB COc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1OC 45386562 STWCLPZINBINEC-LBPRGKRZSA-N 385.851 4.238 0 40 GIAB CCCc1noc(CN2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)n1 48326557 SXJXNTPSVRAWDH-OAHLLOKOSA-N 383.492 4.182 0 40 GIAB C[C@H](Sc1ncnc2c1cnn2C)c1cccc(NC(=O)c2ccccc2)c1 48364038 FDJYUZRBHQFOHJ-AWEZNQCLSA-N 389.484 4.469 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCC[C@H](COCc2ccccc2)C1 49031808 VUDBRIHVERDUTG-HNNXBMFYSA-N 385.938 4.019 0 40 GIAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(Cn2cncn2)c1 54272013 JXWYAJMBHLKLDY-GOSISDBHSA-N 398.466 4.399 0 40 GIAB O=C(NCc1cc(-c2ccccc2)no1)N[C@@H]1CCCOc2ccc(F)cc21 54785184 DPXKJZSSEFDZCH-GOSISDBHSA-N 381.407 4.194 0 40 GIAB COc1ccc([C@H]2CCCCCN2C(=O)[C@@H](C)Sc2nncs2)cc1 55068816 VLWMBPAANVAVAG-CZUORRHYSA-N 377.535 4.171 0 40 GIAB COc1cccc(C[C@@H]2CCCN2C(=O)c2csc(-c3ccccn3)n2)c1 58281740 ARRVJTXGHSXEQZ-INIZCTEOSA-N 379.485 4.061 0 40 GIAB Cn1c([C@@H](NC(=O)c2cc(F)cc(F)c2)c2ccccc2)nc2ccccc21 58406978 QQHGPXKOIDLMAQ-FQEVSTJZSA-N 377.394 4.371 0 40 GIAB C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(C(=O)OC(C)(C)C)CC1 60089941 HVGNBTBTEQBZFT-CYBMUJFWSA-N 392.887 4.004 0 40 GIAB Cc1ccc(-c2noc(CNc3ccc(OCCO)cc3C(F)(F)F)n2)cc1 67450524 HNRLWIDTXYXNCI-UHFFFAOYSA-N 393.365 4.047 0 40 GIAB O=C(NC[C@H](c1ccco1)N1CCCC1)N[C@H](c1ccccc1)C(F)(F)F 69417679 VHQRCIKTLLEJIN-NVXWUHKLSA-N 381.398 4.019 0 40 GIAB O=C(Cc1cccnc1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349372 VKKWJUVOADPFLQ-IBGZPJMESA-N 375.447 4.231 0 40 GIAB CCOc1ccccc1CN1CCC(c2cc(O)nc(-c3cccnc3)n2)CC1 72392748 BNQJFLAVDDJQRF-UHFFFAOYSA-N 390.487 4.023 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 95482444 XEPMVBVYLJELLX-HNNXBMFYSA-N 389.814 4.003 0 40 GIAB O=C(Nc1ccccc1Cc1nc(-c2ccco2)no1)c1cc(C2CC2)on1 96119700 GMAIHVRRIZBLMX-UHFFFAOYSA-N 376.372 4.038 0 40 GIAB Cn1c(/C=N/Nc2ccccc2)ccc1P(=O)(c1ccccc1)c1ccccc1 103446096 ZSHLEWMQHVOVJU-NCELDCMTSA-N 399.434 4.111 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)NCc2ccc(-n3cncn3)cc2)cc1 107670515 IQHCDKAYYMAPFP-UHFFFAOYSA-N 392.503 4.040 0 40 GIAB CCCOc1ccc2[nH]c(C(=O)N[C@@H](CC(=O)OC)c3cccc(F)c3)cc2c1 199417032 DQHPPMYHFWGAQB-IBGZPJMESA-N 398.434 4.130 0 40 GIAB CCc1cccc(C)c1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222555666 OWESRSODELELRH-UHFFFAOYSA-N 388.533 4.051 0 40 GIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 222647003 AMWCYLKVBGYORE-JOCHJYFZSA-N 398.522 4.317 0 40 GIAB O=C(CCc1ccc2c(c1)OCO2)NCCSCc1c(F)cccc1Cl 222649530 QTUQOPICURZEJX-UHFFFAOYSA-N 395.883 4.190 0 40 GIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 222844642 PZWGLIHYPACUTF-RTBURBONSA-N 397.935 4.302 0 40 GIAB O=S(=O)(Cc1cccc(Br)c1)NCc1cccc2ccccc12 222892913 IJEJUKNOODUVNL-UHFFFAOYSA-N 390.302 4.222 0 40 GIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 223032478 WGNPJCIVCLFVEJ-VQTJNVASSA-N 384.549 4.007 0 40 GIAB COc1ccc(-c2nnc(NC(=O)CSCc3ccccc3F)s2)cc1 223225594 GHWVUVYYMXBZFG-UHFFFAOYSA-N 389.477 4.225 0 40 GIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccccc1 223515667 YPTLWVSSGLPNKF-IBGZPJMESA-N 398.572 4.155 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223590236 NOBOMLYTRNZUEN-IBGZPJMESA-N 398.572 4.090 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224636072 RHCJJUQIVBARDE-QHCPKHFHSA-N 380.532 4.319 0 40 GIAB COc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)c(OC)c1OC 224941000 QADLWHPNUPQJGM-RIYZIHGNSA-N 396.487 4.355 0 40 GIAB COC(=O)c1cc(NC(=S)NCCSc2ccccc2)ccc1Cl 225284846 GECARUQFUPHCJR-UHFFFAOYSA-N 380.922 4.205 0 40 GIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 225484326 ONOGUAQYKAHTLA-KNQAVFIVSA-N 380.532 4.260 0 40 GIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(Br)cc3N)o2)C1 226301415 QEZFMWVVMZZSFY-RYUDHWBXSA-N 377.282 4.409 0 40 GIAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OC 237260215 UWQBEEZYMKDWJH-UHFFFAOYSA-N 383.229 4.229 0 40 GIAB Cc1ccc(SCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408562897 GKNBWXVALNSSBW-VMPITWQZSA-N 380.557 4.335 0 40 GIAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)C(C)(C)C)ccc3O)nc2c1 408626565 IDFQDVDMFFFGIR-UHFFFAOYSA-N 383.473 4.368 0 40 GIAB Cc1nnc(SCc2ccccc2)n1NC(=O)c1ccc(OCC(C)C)cc1 408629271 UFZAPZVHARQACT-UHFFFAOYSA-N 396.516 4.298 0 40 GIAB C[C@@H](Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(c2ncc[nH]2)CC1 524481612 DYQYGOOVCICDJT-GOSISDBHSA-N 389.499 4.174 0 40 GIAB CC(C)[C@H](NCc1ncc(Cl)cc1Br)[C@@H](O)c1ccccc1 527699384 FPWRHMOAIOQMAQ-IRXDYDNUSA-N 383.717 4.345 0 40 GIAB Cc1ccc2c(c1)CC[C@H](c1nc(-c3cccc(N4CCCC4=O)c3)no1)O2 572560990 IJRWZSMTVCMIBW-LJQANCHMSA-N 375.428 4.238 0 40 GIAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 618254679 CWQSGHHMDZIDGU-ROUUACIJSA-N 392.434 4.218 0 40 GIAB CN(C)[C@H]1C[C@@H](CNC(=O)N[C@H](c2ccc(Cl)cc2)c2ccsc2)C1 654401709 IZOLQCANHYRNOM-JEBQAFNWSA-N 377.941 4.130 0 40 GIAB CN(CC1=CCCOC1)C(=O)N[C@@H]1CCC[C@H]1c1cccc(C(F)(F)F)c1 664879236 ZJHDXFKCYLCFSN-ZWKOTPCHSA-N 382.426 4.330 0 40 GIAB CCOC(=O)[C@]1(C)CCC[C@@H]1NC(=O)[C@H](CC)c1ccc(Br)cc1 1588157154 COSZBZWRXVLIPU-JTDSTZFVSA-N 396.325 4.181 0 40 GIAB C[C@@H](NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 668090 BYGVBPTZOFUFQW-SNVBAGLBSA-N 382.279 4.163 0 40 GIAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cccc(Cl)c2)c1C 676495 ZHPXZAADSMFADW-UHFFFAOYSA-N 394.880 4.343 0 40 GIAB CCN(CC)C(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 1361161 XDYIFQPYSDTYRG-UHFFFAOYSA-N 398.532 4.050 0 40 GIAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3nc4ccccc4n32)cc1 1431400 ZJPJRMBWRLUWPM-FQEVSTJZSA-N 377.444 4.285 0 40 GIAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)n1 2400174 GQDCQLWYSURZLD-HXUWFJFHSA-N 386.382 4.385 0 40 GIAB COc1ccc(CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1F 2726226 XJVSXPNHXGITLO-JOCHJYFZSA-N 384.451 4.099 0 40 GIAB O=C(COc1ccc(F)cc1Br)Nc1ccc(F)c(F)c1F 3285595 NSAIPBJKDXCJHH-UHFFFAOYSA-N 378.119 4.023 0 40 GIAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCC(F)(F)F 3289232 QXIWCTVMEVXHAI-UHFFFAOYSA-N 398.454 4.086 0 40 GIAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1 3348690 IFERJXSJLYEQES-UHFFFAOYSA-N 376.456 4.482 0 40 GIAB COc1ccc([C@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)N(C)C)cc1 3504413 AJKPLWBCFKHPAD-DEOSSOPVSA-N 388.511 4.324 0 40 GIAB COc1ccc(OC)c(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)c1 4087087 WOYQGGPDMIABEL-UHFFFAOYSA-N 392.363 4.289 0 40 GIAB biogenic CC[C@H](C)[C@H](NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 4748194 YKSRORNBSOUINN-DAROEXNTSA-N 382.671 4.030 0 40 GIAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3cc(C)ccc3C)c2=O)cc1 4905880 FYYWZUJYTJGZSO-UHFFFAOYSA-N 384.479 4.380 0 40 GIAB Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1Cc1ccccc1 4984248 GTMYVUHVSIEWCH-UHFFFAOYSA-N 377.473 4.286 0 40 GIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc(C)cc1 6169113 NVMXOYIKBCSYGV-UHFFFAOYSA-N 380.517 4.137 0 40 GIAB Cc1nc(NC(=O)CSc2ccc3c(c2)OCCO3)c(Cl)cc1Cl 6588756 PDUDSYCSEMMPOZ-UHFFFAOYSA-N 385.272 4.199 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)NCCCc4ccco4)c(C)c3cc12 6624350 IIASQWFYDRZSDL-UHFFFAOYSA-N 379.412 4.041 0 40 GIAB biogenic CN(C)C(=O)[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 6830468 OGKOCXXAJHOUMC-SFHVURJKSA-N 378.501 4.066 0 40 GIAB COc1ccccc1NC(=O)[C@H](C)Sc1ncnc2sc3c(c12)CCC3 6879250 WYXQMRGETSKDHT-NSHDSACASA-N 385.514 4.308 0 40 GIAB O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 6948258 SVYRDQWZFYWWGP-UHFFFAOYSA-N 377.315 4.317 0 40 GIAB CN1C2=C(C(=O)CCC2)C(c2ccc(N3CCCC3)cc2)C2=C1CCCC2=O 6949808 TXMKVWRMIJWMFN-UHFFFAOYSA-N 376.500 4.330 0 40 GIAB CCC(=O)N(c1nnc(SCc2nc3ccccc3s2)s1)C1CC1 7672941 SRSFHLFWJXOKEE-UHFFFAOYSA-N 376.532 4.346 0 40 GIAB COc1ccc2nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1 7699088 QPQRPQQACOMBNS-UHFFFAOYSA-N 395.528 4.145 0 40 GIAB CN(C(=O)CSc1nnc(Cc2ccccc2)o1)[C@H]1CCCc2ccccc21 7719480 JEVDANNPTOWXDA-IBGZPJMESA-N 393.512 4.289 0 40 GIAB O=C(Nc1ccnn1Cc1ccccn1)c1cccnc1Sc1ccccc1 7782912 RQBVXYYRLIFOOE-UHFFFAOYSA-N 387.468 4.125 0 40 GIAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7928357 LFUMJQIWNDUIHK-CQSZACIVSA-N 376.378 4.314 0 40 GIAB Cn1c(SCc2ccc(Br)cc2F)nnc1-c1cccnc1 8403785 ATCLUAOGXJYRBO-UHFFFAOYSA-N 379.258 4.071 0 40 GIAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810135 JQUSFXGFKADHOY-GFCCVEGCSA-N 398.887 4.198 0 40 GIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(F)c(F)c1)c1ccccc1 9131313 PPYDBTREPFQDBK-CYBMUJFWSA-N 399.422 4.342 0 40 GIAB Cc1c(C)n(C(=O)CSc2nnc3[nH]c4ccccc4n23)c2ccccc12 9265825 ZCELJDWKWBUJHW-UHFFFAOYSA-N 375.457 4.215 0 40 GIAB CCOc1ccc(N2C[C@@H](c3nc(-c4ccc(Cl)cc4)no3)CC2=O)cc1 9318645 AGGJRKQKBLKOOG-AWEZNQCLSA-N 383.835 4.309 0 40 GIAB Cc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1NC(=O)c1ccco1 9613603 JSBHMOWINRZENO-UHFFFAOYSA-N 392.411 4.254 0 40 GIAB CCOc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)ccc1OC 9901430 PYFMQQSRGPJTAH-PKNBQFBNSA-N 376.456 4.173 0 40 GIAB Cc1cc(C)n(-c2ccc(SCc3ccccc3Br)nn2)n1 11140297 UENYSQXSAMJJMK-UHFFFAOYSA-N 375.295 4.334 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)C1(S(=O)(=O)c2ccccc2)CCCC1 11426511 MPIWCCLJQMRCGG-UHFFFAOYSA-N 397.418 4.431 0 40 GIAB O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccc(F)cc12 11866133 KXKWHAMHDDLIEO-UHFFFAOYSA-N 397.450 4.471 0 40 GIAB biogenic CSc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1 12040019 UNLBUZSRTIOOTG-UHFFFAOYSA-N 399.541 4.088 0 40 GIAB COc1ccc(CC(=O)N2[C@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)cc1OC 12159826 ACGHQFBPHMDGCT-CTXDPNEZSA-N 383.463 4.323 0 40 GIAB CCCCn1nc2nc(N3CCC(CC(=O)O)CC3)cc(C(F)F)c2c1C 12398941 BFDVXSVVERLLOB-UHFFFAOYSA-N 380.439 4.169 0 40 GIAB CN(Cc1nc(N)nc(Nc2ccccc2)n1)Cc1cccc(Cl)c1Cl 12534054 MORHVYRORPOLLF-UHFFFAOYSA-N 389.290 4.136 0 40 GIAB COc1ccc([C@@H](NC(=O)c2oc3ccc(F)cc3c2C)c2nccn2C)cc1 12535102 OLZVQJRNTCCXEM-LJQANCHMSA-N 393.418 4.142 0 40 GIAB CC(C)c1noc(CSc2nc3sc4c(c3c(=O)n2C(C)C)CCC4)n1 12740335 XJLABBNYDMPGJV-UHFFFAOYSA-N 390.534 4.326 0 40 GIAB O=C1c2ccccc2N[C@@H](c2ccccc2Br)N1C[C@@H]1CCCO1 12772822 VIJPDXDSBHCYDM-SCLBCKFNSA-N 387.277 4.195 0 40 GIAB COc1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1Cl 12872007 YURJUBBEFCUHNU-UHFFFAOYSA-N 388.880 4.217 0 40 GIAB COc1cccc(CNC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)c1 12917517 AJJVETHKYGOIBL-OUKQBFOZSA-N 389.499 4.195 0 40 GIAB Cc1ccccc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2nc(N)nn21 13132109 VUCDJDCQYKWNHE-JKSUJKDBSA-N 384.281 4.078 0 40 GIAB CCCOc1ccc(Cc2c(O)nc(SCc3ccccc3)[nH]c2=O)cc1C 13765399 GSESBDUOZCUJMD-UHFFFAOYSA-N 396.512 4.456 0 40 GIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)c3cccc(C)c3)cc2c1 13777505 UNYNDHOOIFKXSU-UHFFFAOYSA-N 388.423 4.285 0 40 GIAB CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1occc1Br 13957918 QGBPWINHJHVQQA-UHFFFAOYSA-N 390.237 4.063 0 40 GIAB COc1ccc(-c2nc(CC(=O)N[C@H](C)c3ccccc3OC)cs2)cc1 14170193 QDRPLZRDWGSFFT-CQSZACIVSA-N 382.485 4.247 0 40 GIAB O=C(OCCOc1cc(Cl)ccc1Cl)c1cncc(Br)c1 16694872 ZCCZSARCZJHXET-UHFFFAOYSA-N 391.048 4.387 0 40 GIAB Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CC(C)(C)C)cc(N(C)C)n1 19240842 MYBFEQSCHCBPQB-LJQANCHMSA-N 393.535 4.169 0 40 GIAB O[C@H](CN1CCN(C2CCCCC2)CC1)Cn1c2ccccc2c2ccccc21 19371773 WKPISNNUENYDRL-OAQYLSRUSA-N 391.559 4.106 0 40 GIAB CN(C)c1cc(C2CCN(Cc3cccc(F)c3)CC2)nc(-c2ccncc2)n1 19584612 BTLSUACIHRIKJL-UHFFFAOYSA-N 391.494 4.123 0 40 GIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1CCN2Cc1ccc(OCc2ccccn2)cc1 19712065 XSGUXRRURWZXMC-RPWUZVMVSA-N 393.531 4.026 0 40 GIAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4Cl)cc3n2)cc1 20609996 FSMMTYNNBHCOKN-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB CC(C)CCOc1ccc([C@@](C)(O)[C@H](CN2CCOCC2)c2ccccc2)cc1 21146408 NKFRRNHHDDWFNN-JWQCQUIFSA-N 397.559 4.435 0 40 GIAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)no2)cc1 21805556 DHWIEPOEJCWMMP-SFHVURJKSA-N 381.501 4.278 0 40 GIAB O=S(=O)(c1ccccc1)N(C[C@@H]1CCCCO1)c1nc2ccccc2s1 22132943 SNIIYVPVQHFWLS-HNNXBMFYSA-N 388.514 4.061 0 40 GIAB CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1-n1ccnc1C 22525297 XFQFZICIDPTJCG-IBGZPJMESA-N 383.879 4.308 0 40 GIAB COc1ccc(OCC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)cc1 22527391 QWIBCEWEAMKEBS-SWZHGPIRSA-N 399.490 4.488 0 40 GIAB CC(=O)Nc1ccc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1 22559930 YSVYVISVMTZFAV-UHFFFAOYSA-N 379.464 4.346 0 40 GIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Oc1ccc2c(c1)OCO2 23391834 PFQGYDQLBNFINS-UHFFFAOYSA-N 387.388 4.118 0 40 GIAB Cn1cccc1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 23419805 LTYWFYWVOUJGQC-UHFFFAOYSA-N 392.459 4.387 0 40 GIAB CC(C)c1ccc(-c2nc(C(=O)Nn3cnc4ccccc4c3=O)cs2)cc1 24829410 FOWAEWDQMBPHGV-UHFFFAOYSA-N 390.468 4.027 0 40 GIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1c(C)[nH]c2ccccc12 24978255 RGTBYEOHHCTFAV-UHFFFAOYSA-N 378.432 4.101 0 40 GIAB COc1cccc(/C=C/C(=O)Nc2cccc(Cn3ccnc3)c2)c1OC(F)F 25173378 OPEISYZJICYGQS-CMDGGOBGSA-N 399.397 4.193 0 40 GIAB O=C(NCc1ccccc1Cn1ccnc1)c1cc(C2CC2)nc2ccccc12 25614423 REJDZXAKQFERTE-UHFFFAOYSA-N 382.467 4.287 0 40 GIAB O=C(NCCCC(=O)N1CCc2sccc2[C@H]1c1ccccc1)c1ccco1 25898746 ZSTULUMLGOMKME-OAQYLSRUSA-N 394.496 4.025 0 40 GIAB CCCCSc1cc2c(cc1NC(=O)c1cccc(F)c1)n(C)c(=O)n2C 28049249 RNJNTAXGLOHSOD-UHFFFAOYSA-N 387.480 4.161 0 40 GIAB COc1ccc(Sc2cc3c(cc2NC(=O)C(C)(C)C)n(C)c(=O)n3C)cc1 28049332 UYDUGGLGJJYAEM-UHFFFAOYSA-N 399.516 4.021 0 40 GIAB CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1 28250589 ILNFEAOIYCZNNE-NRFANRHFSA-N 398.470 4.304 0 40 GIAB COc1ccc([C@H](CC(=O)c2ccccc2)SCCN2CCOCC2)cc1 31949294 KWHNNNWHUCDZCS-QFIPXVFZSA-N 385.529 4.075 0 40 GIAB O=S(=O)(NCc1ccccc1COCc1ccccc1)c1ccc(F)cc1 32441856 KJEMQSRHVROMNP-UHFFFAOYSA-N 385.460 4.021 0 40 GIAB Cc1ccc(OCC[S@@](=O)Cc2nc(-c3cccc(Cl)c3)no2)cc1 32801089 RKGVNDHTJRMZFU-VWLOTQADSA-N 376.865 4.026 0 40 GIAB Cc1cc(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc(C(C)C)n1 32871739 BBPGJYWGRKMFMK-UHFFFAOYSA-N 398.532 4.156 0 40 GIAB CCN(Cc1ccc(Br)s1)C(=O)c1cc2ccccc2[nH]c1=O 32901217 LVVLIQMWKJCEFL-UHFFFAOYSA-N 391.290 4.014 0 40 GIAB COc1cc(C)c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 33563266 UTKZXVLNAALFIZ-ZDLGFXPLSA-N 387.432 4.388 0 40 GIAB COc1ccc([C@@H](OC(=O)c2cccs2)C(=O)NCc2ccc(C)cc2)cc1 35312458 CEWOWISMONHKRM-HXUWFJFHSA-N 395.480 4.280 0 40 GIAB C[C@H]1CCCN(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)C1 38753809 HCAUKQUHKVFOQZ-IBGZPJMESA-N 388.515 4.034 0 40 GIAB CCN(Cc1cccs1)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 40016149 SUPLIZJESKTJEU-UHFFFAOYSA-N 385.533 4.106 0 40 GIAB C[C@@H](OCc1ccccc1)C(=O)NC[C@H](c1cccc(Cl)c1)N1CCCC1 40089243 KOHGZBRGMGKVDC-DYESRHJHSA-N 386.923 4.198 0 40 GIAB Cc1nc(-c2ccc(CCNC(=O)CCCc3nc(C(C)C)no3)cc2)cs1 40131906 BTPIZLHKCPNVPL-UHFFFAOYSA-N 398.532 4.307 0 40 GIAB CSc1nccn1-c1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1 44356791 VSYYBAUTGWAEBJ-UHFFFAOYSA-N 381.486 4.298 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC 44849339 ZTTXCEGYAQEFMA-HNNXBMFYSA-N 391.895 4.264 0 40 GIAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1 47081143 XYRFVLAACDLYKD-FMIVXFBMSA-N 391.858 4.317 0 40 GIAB Cc1ccc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)cc1F 49405573 STKCDFUVEQWXQQ-UHFFFAOYSA-N 384.436 4.187 0 40 GIAB C[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Br 54363490 QCZAWDKZQTUQPY-MRVPVSSYSA-N 387.126 4.319 0 40 GIAB CN(C)[C@H](CNc1nc(-c2cccnc2)nc2ccccc12)c1cccs1 58157492 XOEDCHIBUTXDPE-GOSISDBHSA-N 375.501 4.468 0 40 GIAB O=S1(=O)N=C(Nc2ccc(OCc3ccccc3Cl)cc2)c2ccccc21 59474897 JSPWGSUZTVSOOW-UHFFFAOYSA-N 398.871 4.480 0 40 GIAB CC(=O)N1CCc2cc(C(=O)Nc3cccc(C(=O)c4ccccc4)c3)ccc21 60345882 VDVVURIZXQRYLZ-UHFFFAOYSA-N 384.435 4.079 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1 72349425 GNXDWJXRTUFJIV-IBGZPJMESA-N 375.447 4.231 0 40 GIAB CCCc1cc(N2CCC[C@@H]2c2nc3ccccc3n2C(C)C)n2ncnc2n1 79048019 XREOLJKCGBZVEX-LJQANCHMSA-N 389.507 4.349 0 40 GIAB Cc1cc(C(=O)NCc2nn(-c3ccccc3)c3c2CCC3)c(C)n1C(C)C 84079399 ARLUINNZAGLEBH-UHFFFAOYSA-N 376.504 4.290 0 40 GIAB O=C(/C=C/c1c(Cl)nc2ccccn12)N[C@@H](c1ccccc1)c1ccncc1 84525059 ZLNCWXHGAICDLU-GLCJEOIMSA-N 388.858 4.302 0 40 GIAB CC(C)c1nccc(C2CCN(C(=O)c3cc(Cl)c(Cl)n3C)CC2)n1 89893775 BAESCJXCZDBPPM-UHFFFAOYSA-N 381.307 4.265 0 40 GIAB O=C(c1csc2c1CCCC2)N1CCc2c(ncn2CCc2ccccc2)C1 95456436 QLQBNWUPSRDZFO-UHFFFAOYSA-N 391.540 4.265 0 40 GIAB CCc1ccc(O[C@@H](CC)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1 95482491 CUCJAEBQYGGRLY-FQEVSTJZSA-N 393.487 4.423 0 40 GIAB Cc1nc(NCCc2nncn2C(C)C)c2c(-c3ccccc3)csc2n1 95960347 PMQUHSKKXPROTJ-UHFFFAOYSA-N 378.505 4.494 0 40 GIAB CC(C)Sc1ccc(CC(=O)NCCn2ccc(-c3cccs3)n2)cc1 96103848 JMCAZWFRLHNFBC-UHFFFAOYSA-N 385.558 4.471 0 40 GIAB CSc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCCC2)cc1 96116599 WEDIDDFRRAGNOD-MRXNPFEDSA-N 375.519 4.200 0 40 GIAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccoc3)CC2)c2ccccc21 96242325 LTXYAFCMTMVIFA-LJQANCHMSA-N 394.515 4.199 0 40 GIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 100125560 WXCNXXJXVZNBOY-GASCZTMLSA-N 394.393 4.093 0 40 GIAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1 102220693 KDYFTORGOBRCSV-GUMYABAYSA-N 389.451 4.324 0 40 GIAB COC(=O)c1ccc(N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1 102734576 NOFUBADTPXSPJU-UHFFFAOYSA-N 391.452 4.363 0 40 GIAB O=C(CN(C1=NCCS1)c1ccc(Br)cc1)c1ccccc1 104390229 QPVYCNWBFNJJHC-UHFFFAOYSA-N 375.291 4.241 0 40 GIAB O=C(NC[C@H]1CCOc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1 108888001 UHTKOVKRVPJIPA-QGZVFWFLSA-N 390.487 4.018 0 40 GIAB COC(=O)[C@H](C)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC 149594054 FVQJUMDUXNMZGD-VMSUTVGLSA-N 391.508 4.024 0 40 GIAB Cc1ccccc1[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2C)CCS1 219307419 AMLPXCSUJHYJMN-SFHVURJKSA-N 379.522 4.311 0 40 GIAB CCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1 223338569 SJOXFMFQIUAPBK-XMMPIXPASA-N 386.495 4.483 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225092157 VMNYAQIQJUFNDJ-JOCHJYFZSA-N 396.531 4.179 0 40 GIAB C[C@H](O)c1ccc(C2(CNC(=O)NCc3ccc(F)cc3)CCCC2)s1 225685870 BRQWOYGQWCCJEJ-AWEZNQCLSA-N 376.497 4.252 0 40 GIAB NC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1 226334347 HOFRVTHHLUWEQP-QHHAFSJGSA-N 384.632 4.319 0 40 GIAB CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)c3ccc(C)cc3)CCO2)n1 257221824 DQRHSHPSGFGUTM-NRFANRHFSA-N 391.471 4.130 0 40 GIAB CC(C)n1nccc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257312982 UQMNTVZRAWCEDH-GOSISDBHSA-N 382.439 4.159 0 40 GIAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(Cl)cc2)cc1 408943199 HFIACMMMVIWZJH-UHFFFAOYSA-N 398.846 4.218 0 40 GIAB O=S(=O)(N[C@@H]1C[C@H]1c1c(F)cccc1Cl)c1cc2cc(F)ccc2o1 1561524784 XIRNSUVWXMXXTI-BXUZGUMPSA-N 383.803 4.199 0 40 GIAB Cn1nc(-c2ccncc2)cc1CNC(=O)C1c2ccccc2Oc2ccccc21 1775966754 XOYLZDWWDVCPLF-UHFFFAOYSA-N 396.450 4.036 0 40 GIAB CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc(OC)cc1 706003 VBVQRJRJRFTYSZ-UHFFFAOYSA-N 399.512 4.475 0 40 GIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)o1 870510 SKDJZVQMBDKXDY-UHFFFAOYSA-N 383.473 4.305 0 40 GIAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)cc1 936356 YNFKHJCAJMJFGH-RIYZIHGNSA-N 383.444 4.313 0 40 GIAB O=C(O)CCCCCNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 1795990 PLAFMMPLOKGLCH-UHFFFAOYSA-N 397.880 4.056 0 40 GIAB CCn1cc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)c(C)n1 2803052 IKXJGLMLSPKXQM-UHFFFAOYSA-N 388.446 4.496 0 40 GIAB Cc1cc(C)c(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c(C)c1 3280748 KFFRULUQWFLALO-UHFFFAOYSA-N 381.259 4.418 0 40 GIAB O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1Cl 3328923 FDGLRSQKLFHSOK-UHFFFAOYSA-N 398.311 4.335 0 40 GIAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2cccnc2)o1 3477667 QVNAKNSMEVUQBW-UHFFFAOYSA-N 398.488 4.169 0 40 GIAB Fc1ccc(-n2nnc3c(SCc4c(F)cccc4Cl)ncnc32)cc1 4166708 GRJNVFCIGGNTEH-UHFFFAOYSA-N 389.818 4.434 0 40 GIAB Cc1cc2oc(=O)cc(CSc3nc(-c4ccccc4)cn3N)c2cc1C 4251906 OLNXTSZARNPTCX-UHFFFAOYSA-N 377.469 4.279 0 40 GIAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2s1 4385361 FZJHJFUSFKULIE-UHFFFAOYSA-N 399.472 4.304 0 40 GIAB C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 4499953 JUUVQQYZXHOVOS-CYBMUJFWSA-N 395.286 4.236 0 40 GIAB CC(C)(N)C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 4543614 SNCXIZNGOLTBRZ-UHFFFAOYSA-N 395.684 4.009 0 40 GIAB CCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(F)c1 4674042 NFHKGMUHKRIGHD-UHFFFAOYSA-N 393.358 4.053 0 40 GIAB COc1ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc1 5111210 CCPQXFFJHZKQRM-UHFFFAOYSA-N 377.396 4.283 0 40 GIAB O=C(Cc1ccccc1)Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2 5305532 JZGVDYMSTNXVBC-UHFFFAOYSA-N 399.402 4.370 0 40 GIAB COc1cc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc(OC)c1OC 5411534 AZRDQPNTEUSCLZ-UHFFFAOYSA-N 396.468 4.144 0 40 GIAB O=C(c1ccc2c(c1)sc1nc(-c3ccccc3)c(Cl)n12)N1CCOCC1 5520627 JGZONLNWRWOXMO-UHFFFAOYSA-N 397.887 4.342 0 40 GIAB COc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1Cc1ccco1 6509274 NAQHUVFDXFWPOU-MRXNPFEDSA-N 385.489 4.256 0 40 GIAB CCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 6648534 UEMSVPKENMLXNJ-UHFFFAOYSA-N 380.945 4.263 0 40 GIAB COc1cc(NC(=O)COc2ccc(Nc3ccccc3)cc2)cc(OC)c1 6786792 OUZIQLZAUBEAEK-UHFFFAOYSA-N 378.428 4.465 0 40 GIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1 7073330 HROFDLTTWRKBRV-UHFFFAOYSA-N 391.298 4.413 0 40 GIAB O=S(=O)(c1ccccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1 7306984 NDIGAFQUMWTRBW-ZDUSSCGKSA-N 376.478 4.004 0 40 GIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(-n2cccn2)cc1 8040205 SXGIHEPGDADYIM-UHFFFAOYSA-N 398.470 4.110 0 40 GIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1 8133879 XUSDYYAFGOPYFA-ZDUSSCGKSA-N 389.484 4.235 0 40 GIAB Cc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)o1 8157301 QRCVNKAVAJJNMN-NRFANRHFSA-N 375.424 4.314 0 40 GIAB O=C(Cn1c(CCCO)nc2ccccc21)Nc1ccccc1-c1ccccc1 8344198 LHQLIGUAACKXPS-UHFFFAOYSA-N 385.467 4.267 0 40 GIAB O=C(CCCSc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8923281 BMNGKSMFNRMGSM-UHFFFAOYSA-N 395.528 4.066 0 40 GIAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1OC 9187465 CXWBJRAATJFVIK-OAQYLSRUSA-N 387.439 4.100 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H](C)c1ccc2c(c1)OCCO2 9549104 RWZNZXATDCOPMC-CQSZACIVSA-N 381.451 4.250 0 40 GIAB C[S@@](=O)c1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 9870480 YIYFYMQBLRMCQO-MHZLTWQESA-N 396.493 4.224 0 40 GIAB CC(=O)N[C@H](CC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1)c1cccs1 10137909 XJFSCPWHRDQGGX-ZUZCIYMTSA-N 385.316 4.500 0 40 GIAB O[C@@H](CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 11023820 UOBCPZNBZLAVFT-IBGZPJMESA-N 392.459 4.294 0 40 GIAB CCCc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n1 11466052 HGZDZUVHNAMSGV-HNNXBMFYSA-N 396.516 4.456 0 40 GIAB Cc1cc(NC(=O)c2ccc(Br)cc2F)n(Cc2ccccc2)n1 12751357 RMADPKRUGQYCJD-UHFFFAOYSA-N 388.240 4.394 0 40 GIAB Cc1ccc(C(=O)Nc2cc3c(cc2[C@@H](O)c2ccccc2)OCCO3)cc1 12858498 VTNBGEAGFPCCFJ-QFIPXVFZSA-N 375.424 4.100 0 40 GIAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)CC(C)C)cc1 13786310 LVPCHQWOTNPUSQ-UHFFFAOYSA-N 394.471 4.125 0 40 GIAB Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cc4ccccc4o3)n2)cc1F 15674342 XEGBNROWDHKTED-APWZRJJASA-N 393.418 4.238 0 40 GIAB biogenic,in-vitro Cc1ccc(F)cc1NC(=O)Cn1c(C)nc2c(sc3ccccc32)c1=O 16841925 DFEDOWXBOXPGHM-UHFFFAOYSA-N 381.432 4.006 0 40 GIAB COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1 19582561 JSHHWJAMYJADCA-UHFFFAOYSA-N 375.516 4.321 0 40 GIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)cc2C)o1 19928480 OSQWKHJQWYCUTC-UHFFFAOYSA-N 399.472 4.005 0 40 GIAB COc1ccc(-n2nc(Nc3ccccc3OC)c3c2C[C@H](C)CC3=O)cc1 20796898 GOPDMXMLKJVFPT-AWEZNQCLSA-N 377.444 4.398 0 40 GIAB CC(C)n1nccc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 22292474 MVKJCORLLZXPLH-UHFFFAOYSA-N 396.451 4.165 0 40 GIAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(C(=O)NC4CC4)cc3)cc12 24830428 FMGZCHTWGHMQJG-UHFFFAOYSA-N 396.516 4.207 0 40 GIAB CCOC(=O)c1sc2nc(C)nc(N[C@H]3CCOc4ccccc43)c2c1C 25370642 XTYUMWGIHDGVNE-AWEZNQCLSA-N 383.473 4.421 0 40 GIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc2[nH]c3c(c2c1)CCCC3 25377189 KFOFSMZEBOXHPU-NRFANRHFSA-N 377.488 4.207 0 40 GIAB C[C@@H](NC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)[C@@H]1CCCO1 26398911 BBDNAOVEKYGOGZ-WBMJQRKESA-N 393.940 4.406 0 40 GIAB Cc1c(Cl)cnc(NC(=O)CSc2nccc(C(F)(F)F)n2)c1Cl 26478150 DFXYKNYKOFBPSF-UHFFFAOYSA-N 397.209 4.236 0 40 GIAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1cccs1)c1ccccn1 27989421 BKFCRCOYRYEREP-UHFFFAOYSA-N 380.400 4.236 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cnn1-c1cccc(Cl)c1 29063329 HUDUFXFSQZSOSW-UHFFFAOYSA-N 398.875 4.131 0 40 GIAB O=C(Nc1ncc(Cc2cccc(F)c2)s1)c1cc(=O)c2ccccc2o1 29972805 QNBMDIKBAQWCBH-UHFFFAOYSA-N 380.400 4.232 0 40 GIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1 31097231 JCEHIMYQSQVYMB-SDNWHVSQSA-N 388.511 4.130 0 40 GIAB CNC(=O)c1ccc(NC(=O)CSc2cc(C)c3ccc(C)c(C)c3n2)cc1 31433706 DBYDUNIFWNSYFR-UHFFFAOYSA-N 393.512 4.250 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 32397780 KHVKTDKRPZIISN-VQIMIIECSA-N 386.517 4.241 0 40 GIAB CCc1ccc(CNC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1 32578881 ZZCOWWSPDACSGU-UHFFFAOYSA-N 379.460 4.118 0 40 GIAB CCOc1ccc(OC(C)(C)C(=O)Nc2cccc(C(=O)N(CC)CC)c2)cc1 32740842 MSTYBCYGLJMLJN-UHFFFAOYSA-N 398.503 4.363 0 40 GIAB O=C(Cc1ccccc1Cl)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 32930200 CRABLWHIOKOUTQ-UHFFFAOYSA-N 397.828 4.082 0 40 GIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)c1 33794998 NGQHHEGOOFZCHH-UHFFFAOYSA-N 380.469 4.459 0 40 GIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36104824 LDJNMJUIQVWPEF-DCGLDWPTSA-N 388.512 4.265 0 40 GIAB CN(C)c1ccc(NC(=O)Cc2csc(COc3ccc(F)cc3)n2)cc1 36397267 OXVFKRYIDFNEQB-UHFFFAOYSA-N 385.464 4.108 0 40 GIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3c(C)nn(C)c3n2)cc1 36615849 SWHREJXIJIFHJW-UHFFFAOYSA-N 390.418 4.344 0 40 GIAB COc1cccc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)c1OC 36740495 LBJGYSXNYHORDD-UHFFFAOYSA-N 397.563 4.410 0 40 GIAB CC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1F 41076949 CUUFHBRHVGDNQO-UHFFFAOYSA-N 385.414 4.496 0 40 GIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 44908819 VNNYBRXSIKTEHM-LJQANCHMSA-N 386.923 4.056 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCCO2 46874011 QQSYDNHRSVYFQZ-UHFFFAOYSA-N 392.377 4.329 0 40 GIAB Cc1noc(-c2ccc(C(=O)N(C)CCCOc3ccc(Cl)cc3)cc2)n1 48374598 ZODQMDIGROZRSU-UHFFFAOYSA-N 385.851 4.240 0 40 GIAB COc1cc(NC(=O)c2cc(C(C)C)nn2-c2ccccc2)cc(OC)c1OC 61720725 KVXGGRODOZHPDG-UHFFFAOYSA-N 395.459 4.274 0 40 GIAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1)N1CCOCC1 64471629 XSGSOAYXAGPKQD-UHFFFAOYSA-N 385.826 4.243 0 40 GIAB CSc1cccc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)c1 64819977 WDHLQIQGWURKOB-UHFFFAOYSA-N 397.475 4.312 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN2CCc2ccc(F)cc2)n1 72354831 ICJRTZIAVMFQPG-FQEVSTJZSA-N 380.442 4.384 0 40 GIAB Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)n2)nc1 72377670 BMYNEWXXOVXBKE-GOSISDBHSA-N 379.508 4.210 0 40 GIAB O=C(NCc1ccc(Br)cc1F)c1cc(-c2ccccc2)on1 72427592 IAPNTXUQMIOPGZ-UHFFFAOYSA-N 375.197 4.173 0 40 GIAB Cc1nccn1-c1ccc([C@@H](C)NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1F 79025096 UIOBYPMLUTWRRV-SECBINFHSA-N 381.238 4.446 0 40 GIAB CC(=O)N[C@H](CC(=O)Nc1cccc(CCC(F)(F)F)c1)c1cccs1 79057125 URVDMZLUNQUEMD-OAHLLOKOSA-N 384.423 4.449 0 40 GIAB Cc1cc(C(=O)N2CCC[C@H](C)C2)ccc1NC(=O)c1ccc2c(c1)COC2 95392641 LTLUDQKTFUSTIN-HNNXBMFYSA-N 378.472 4.150 0 40 GIAB COc1ccc2c(c1)c(C(=O)Nc1ccc(Cn3cncn3)cc1)cn2C(C)C 95473195 DJEIMLIGZAEDRB-UHFFFAOYSA-N 389.459 4.123 0 40 GIAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccccc1NCCc1ccccc1 96011768 DLUGFFSIBDVTHP-UHFFFAOYSA-N 397.478 4.406 0 40 GIAB Cc1ccc(-c2cnc3n2CCN(C)C32CCN(Cc3ccc(C)o3)CC2)cc1 96037083 ADFDNHWTWXXQQP-UHFFFAOYSA-N 390.531 4.197 0 40 GIAB CC(=O)Nc1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1 96635067 YNJSDVAMWMGBCV-LZYBPNLTSA-N 375.211 4.296 0 40 GIAB CC1(C)[C@H]2CC[C@@]1(C)c1nc(SCC(=O)c3ccc(F)cc3F)nnc12 100477021 JPHCLDPFNGAHHU-BUXKBTBVSA-N 375.444 4.300 0 40 GIAB Cc1ccccc1[C@H]1CCN(C(=O)c2cncc(Br)c2)CCS1 207003325 CQLDPYJOQJACGY-QGZVFWFLSA-N 391.334 4.473 0 40 GIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)c1C 222626910 RNZGLQFHPNKNOX-UHFFFAOYSA-N 394.924 4.142 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 222948368 VWKBYSUYVMBKEC-IBGZPJMESA-N 398.572 4.421 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223109458 APKDQZXJSWTVBY-LLVKDONJSA-N 389.864 4.273 0 40 GIAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224230483 PBWBTKBUPXCHGH-NHCUHLMSSA-N 392.528 4.015 0 40 GIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225151322 LBDRAPNWJLYZCJ-GOSISDBHSA-N 396.506 4.234 0 40 GIAB CCO[C@@](C)(CC)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225651168 BCLYDPKAXVCNFX-AVRDEDQJSA-N 376.541 4.474 0 40 GIAB Cc1ncsc1CN1CCC2(CC1)OCC[C@@H]2CCOCC1CCCC1 248016041 HPYPNRYCXMFEPH-IBGZPJMESA-N 378.582 4.420 0 40 GIAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNCc2ccnn2C)CC1 257205707 BAHQYVSMLWTSFX-WKILWMFISA-N 396.560 4.058 0 40 GIAB CO[C@@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 263595075 DEBBTVTZUZYYQY-LOJUBRRFSA-N 388.548 4.462 0 40 GIAB c1csc(CN2CCO[C@H](c3cn4c(-c5ccncc5)cccc4n3)C2)c1 306126516 DYCNOFQIGPXIER-FQEVSTJZSA-N 376.485 4.031 0 40 GIAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCCC[C@H](c2ccccc2)C1 390829424 YOHRFKREEKEJJC-INIZCTEOSA-N 393.455 4.093 0 40 GIAB CCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 408627519 NLGIKVSZALIQCO-UHFFFAOYSA-N 397.496 4.489 0 40 GIAB Cc1c(F)cccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 408999897 SYMCJWFGRNBXRB-OAQYLSRUSA-N 376.431 4.114 0 40 GIAB CCCC1=NN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@](O)(C(F)(F)F)C1 409105592 IUHRRXPQQBPLCW-SFHVURJKSA-N 386.414 4.002 0 40 GIAB O=C(CCc1ncc(-c2ccccc2F)o1)N=c1cc(C2CCCCC2)[nH][nH]1 605442040 XAZQXSVTMANATQ-UHFFFAOYSA-N 382.439 4.245 0 40 GIAB Cc1nc(CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O 685939863 NGJGPRHTBZIUAQ-UHFFFAOYSA-N 388.423 4.127 0 40 GIAB O=C(Nc1ccc2c(c1)OCO2)c1cc(Br)ccc1Br 682939 VJYCHZPVKJWAAG-UHFFFAOYSA-N 399.038 4.193 0 40 GIAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)o2)cc1 687432 HJJSFDGGIIEOKV-UHFFFAOYSA-N 397.500 4.325 0 40 GIAB Clc1cccc(-c2nnc3c4cnn(-c5cccc(Cl)c5)c4ncn23)c1 2441724 ODGQUMNVYOUMGR-UHFFFAOYSA-N 381.226 4.437 0 40 GIAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NCc1ccccc1 3216984 AVACEEPCLXUCFQ-UHFFFAOYSA-N 396.446 4.375 0 40 GIAB Cc1ccccc1-n1c(C)nnc1S[C@@H](C)C(=O)NCCC1=CCCCC1 3455946 XOWCTGGOABBOFD-INIZCTEOSA-N 384.549 4.371 0 40 GIAB COc1ccc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(OC)c1 3496024 IYRUGNCDWGQBBK-UHFFFAOYSA-N 393.468 4.183 0 40 GIAB CCOc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)cc1 4193920 LZLVQFGUANAPFO-UHFFFAOYSA-N 385.514 4.310 0 40 GIAB COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1OC 4517002 BZYCPNBCXRXZBC-UHFFFAOYSA-N 395.459 4.113 0 40 GIAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)o1 4648700 DIJDZJQNYXNMOA-UHFFFAOYSA-N 397.500 4.271 0 40 GIAB CC(C)OCCCNC(=O)CCCCCNc1nc(=S)[nH]c2ccccc12 4658070 QITBGRLWVKFDBM-UHFFFAOYSA-N 390.553 4.196 0 40 GIAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1 4784231 WZLASGZMYAWJAC-RUZDIDTESA-N 385.463 4.256 0 40 GIAB CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(Cl)cc1 4888269 REVQXAUCVNNTAJ-ALOPSCKCSA-N 377.916 4.420 0 40 GIAB CC(=O)Nc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1 5347060 QMVPRUXXYWHMIO-UHFFFAOYSA-N 388.221 4.037 0 40 GIAB O=c1[nH]cnc2c1N=C(c1ccccc1)C[C@@H](c1ccc(Br)cc1)N2 5729554 UXRLQBRVDGKKTQ-INIZCTEOSA-N 395.260 4.210 0 40 GIAB O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc2c(c1)OCCO2 6231543 RDRVMSYWLRXOEB-UHFFFAOYSA-N 379.412 4.100 0 40 GIAB CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(OCC)cc1 6265378 MJVWJPGHNOWDOG-SJCJKPOMSA-N 375.494 4.123 0 40 GIAB CCC(=O)c1ccc(OCC(=O)Oc2cc3oc(=O)cc(C)c3cc2CC)cc1 6540392 BWQUXQBEYBSBRR-UHFFFAOYSA-N 394.423 4.241 0 40 GIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(c1nccs1)C3=O 6732803 WCGPDWMGBCWKPV-KRWDZBQOSA-N 390.420 4.013 0 40 GIAB Cc1ccc(C)c(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c1 6736989 UQOVOOPSZPGDSG-UHFFFAOYSA-N 379.460 4.169 0 40 GIAB O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1cccs1 6829778 QGFZWIJGDSWWST-GCJKJVERSA-N 379.529 4.084 0 40 GIAB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccccc2F)n(-c2ccccc2)n1 6839424 ZUFFRVXMIYTGQW-UHFFFAOYSA-N 395.434 4.104 0 40 GIAB CCOc1ccccc1-c1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)o1 7781742 CXBTVBXJAQZPSC-QGZVFWFLSA-N 383.473 4.057 0 40 GIAB COc1ccc(C)cc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl 8082663 CZZVQBDFNADZLY-UHFFFAOYSA-N 388.876 4.240 0 40 GIAB COc1cccc(CCC(=O)Nc2ccc(Br)c(C)c2)c1OC 8304055 IEWLBIJWXOCBHQ-UHFFFAOYSA-N 378.266 4.346 0 40 GIAB O=C(NCCCn1ccnc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 8361816 VNPAHKVBYZGVPX-UHFFFAOYSA-N 395.466 4.400 0 40 GIAB biogenic CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1 9409522 YZNKAENTMIUBSX-UHFFFAOYSA-N 376.387 4.199 0 40 GIAB O=C(CCCc1c[nH]c2ccccc12)Nc1cccc(-c2nnnn2C2CC2)c1 9709615 IHFVIFPNCHIOBU-UHFFFAOYSA-N 386.459 4.118 0 40 GIAB O=c1nc(SCc2ccc(Cl)cc2)c2c(n1C[C@H]1CCCO1)CCCC2 10255575 BRPKRKOWPWRKAA-MRXNPFEDSA-N 390.936 4.247 0 40 GIAB O=C(NCCCc1ccccc1Cl)c1ccccc1I 10542293 PRZAENNFKNUVOP-UHFFFAOYSA-N 399.659 4.307 0 40 GIAB COc1cccc(CCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 10543477 YBRVYRCJCCPWSM-UHFFFAOYSA-N 388.316 4.054 0 40 GIAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1 12177843 RDMOUTWAOWINGF-UHFFFAOYSA-N 375.837 4.129 0 40 GIAB COc1ccc(Cl)c2sc(N3CCN(C(=O)C4CCCCC4)CC3)nc12 12345082 ZOGGJHLMCFADAD-UHFFFAOYSA-N 393.940 4.187 0 40 GIAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccc(Cl)c(Cl)c1 12514234 JTGSPXRNBYWRGL-UHFFFAOYSA-N 378.259 4.171 0 40 GIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2C)cc1 12750531 SBHANKRGNNNVGZ-UHFFFAOYSA-N 399.397 4.430 0 40 GIAB CC(=O)Nc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1 12771601 IARIOUIHOLAFEL-UHFFFAOYSA-N 397.438 4.145 0 40 GIAB Cc1ccc2oc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc(=O)c2c1 12895157 NHKDBAHHZRETEH-UHFFFAOYSA-N 393.830 4.252 0 40 GIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C(C)C)C2CC2)cc1 12898330 DCVOMJQHVUKBKR-QHCPKHFHSA-N 391.515 4.246 0 40 GIAB CC(C)c1noc([C@@H](C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)n1 12944540 MPFMXBPFGCRDNK-LLVKDONJSA-N 384.440 4.314 0 40 GIAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Oc2cc(Cl)ccc2Cl)c1 13076791 RGGBCUKTVQCNLF-UHFFFAOYSA-N 381.620 4.113 0 40 GIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCSc1ccccc1 14071435 QCJOEOUTVDFIRD-UHFFFAOYSA-N 391.492 4.205 0 40 GIAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)NC1CCCCCC1 14241855 HTNHYDXTDJHPEI-QGZVFWFLSA-N 386.439 4.275 0 40 GIAB CSc1ccccc1C(=O)O[C@@H](C(=O)Nc1cc(C)on1)c1ccccc1 16811509 XARKJWZPOIQABZ-GOSISDBHSA-N 382.441 4.242 0 40 GIAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cc2ccccc2o1 17078059 YJAITENPYTVAIR-UHFFFAOYSA-N 382.375 4.486 0 40 GIAB CCCCOc1ccc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1 17112375 PVMIHICTGMZXBU-GOSISDBHSA-N 389.455 4.090 0 40 GIAB CCn1cc([C@H](NC(=O)Cc2cccnc2)c2ccc(F)cc2)c2ccncc21 19524834 QVEFGYWOCRXJSS-HSZRJFAPSA-N 388.446 4.039 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19558435 SYQRDHFNSCSUAD-IBGZPJMESA-N 394.450 4.102 0 40 GIAB O=C(C1CCCC1)N1CCC([C@H]2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1 19696291 WJIRAWJZWHISGU-JOCHJYFZSA-N 398.522 4.159 0 40 GIAB CC(=O)Nc1sc2c(c1[C@@H](c1ccc(C)cc1)N1CCOCC1)CCCC2 20192239 LICYVNWQJOWLSH-OAQYLSRUSA-N 384.545 4.315 0 40 GIAB c1ccc2c(-c3nnc(SC[C@@H]4CCCCO4)n3C[C@H]3CCCO3)c[nH]c2c1 20833736 MCQIHXUCXIIKLH-CVEARBPZSA-N 398.532 4.267 0 40 GIAB CCN(CC)CCNCc1cc(Br)ccc1OCc1ccccc1 22075439 UDPLQTTYXCOWKI-UHFFFAOYSA-N 391.353 4.460 0 40 GIAB O=C(c1ccccc1)c1sc(NC(=O)C2CCOCC2)nc1-c1ccccc1 22899553 JWRIEJMQAMODIS-UHFFFAOYSA-N 392.480 4.406 0 40 GIAB CN(Cc1nc2ccccc2s1)Cn1nc(-c2ccccc2)n(C)c1=S 23851017 RSOOPAILOMXFOS-UHFFFAOYSA-N 381.530 4.317 0 40 GIAB O=C(Nn1cnc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccccc1 24929181 QTCJXEFWKNZCLA-UHFFFAOYSA-N 379.423 4.273 0 40 GIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(OC)cc2)ns1 27662792 NYYOKVXZRVNXNP-OAHLLOKOSA-N 387.436 4.149 0 40 GIAB O=C(CSc1nnc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccncc1 27752527 VKNGBVVENLATJE-UHFFFAOYSA-N 381.244 4.169 0 40 GIAB COc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)cc3)sc2c1 27969687 JBNXXHQIQMLIGS-UHFFFAOYSA-N 398.875 4.455 0 40 GIAB O=C(Nc1cc(-c2ccccc2)n[nH]1)c1ccn(COc2cccc(Cl)c2)n1 28239769 HJWDYIXBTFUBCY-UHFFFAOYSA-N 393.834 4.215 0 40 GIAB O=C([C@H]1Cc2ccccc2O1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 29765770 JYAWHZDFBIFWCS-OAQYLSRUSA-N 393.464 4.056 0 40 GIAB CC(=O)N1CCC(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 32743529 VSTJXMZOURMJBA-UHFFFAOYSA-N 386.908 4.435 0 40 GIAB CC(C)(C)OC(=O)N1CCC[C@@](Cc2cccc(Br)c2)(C(=O)O)C1 35571483 DCOCDUNOCFXVTO-SFHVURJKSA-N 398.297 4.094 0 40 GIAB CCOc1ccccc1N[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1=O 36635884 BRGYJGIHKRUDTD-AWEZNQCLSA-N 379.243 4.136 0 40 GIAB CN(C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)C1CCCC1 38753355 BXBLWVFBJVJQDT-QHCPKHFHSA-N 394.540 4.475 0 40 GIAB CCSc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 38755607 WIMOMGXIRYBQHL-UHFFFAOYSA-N 390.530 4.035 0 40 GIAB C[C@H](NC(=O)[C@@H](C)N1CCC(CCc2ccc(O)cc2)CC1)c1ccccc1 40050458 STWPZUOBLOGZBR-RBUKOAKNSA-N 380.532 4.303 0 40 GIAB CN([C@@H](c1ccccc1)c1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC2 40135513 GVFCZUKUMIUGAE-QHCPKHFHSA-N 392.524 4.371 0 40 GIAB CCCOc1ccccc1Oc1ncccc1CNC(=O)Nc1cccnc1 40151197 KFPIQPVNXOQNPY-UHFFFAOYSA-N 378.432 4.379 0 40 GIAB CC(=O)N1CC=C(c2ccc(OC(=O)c3ccc(COC(C)C)cc3)cc2)CC1 48302131 ALPWQVCYOJHUSX-UHFFFAOYSA-N 393.483 4.466 0 40 GIAB CC(C)OCc1ccc(CNC(=O)c2ccc(F)cc2Br)cc1 49133375 RTRCZTUOEJXXEO-UHFFFAOYSA-N 380.257 4.443 0 40 GIAB Cc1cc2occ(CC(=O)N[C@@H](C)c3nnc4ccccn34)c2cc1C(C)C 52769244 NFVOYANNVDQTFV-HNNXBMFYSA-N 376.460 4.327 0 40 GIAB CN(C)c1nc2c(c(Nc3ccccc3)n1)[C@H]1CC[C@@H](C2)N1C(=O)OC(C)(C)C 57774898 ZXACUXTXHDZBDF-DOTOQJQBSA-N 395.507 4.283 0 40 GIAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1c1ccc(Br)cc1 58130584 SVCLLHWRSYLULM-SWLSCSKDSA-N 397.313 4.026 0 40 GIAB Cc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 59227417 CAGZMTUBFYKFFT-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(C)cc3)C2=O)c1 59377858 FFYZCVICLUCKHL-WOJGMQOQSA-N 384.457 4.118 0 40 GIAB Cc1ccc2cccc(OCC(=O)Nc3ccc(N4CCCC4)cc3C)c2n1 61348944 IQQCCCFLUPHZNM-UHFFFAOYSA-N 375.472 4.469 0 40 GIAB CCc1ccccc1Nc1c(C(=O)N2CCOCC2)cnc2ccc(F)cc12 64471641 CBNLHKOHOBWKDS-UHFFFAOYSA-N 379.435 4.152 0 40 GIAB O=C(CN1CCC[C@@H](c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCCC1 72348711 WJEMDLQZBWQCRM-HXUWFJFHSA-N 395.522 4.003 0 40 GIAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)Cc3cccnc3)C2)n1 72349377 LQAHXJHMNKNSQV-LJQANCHMSA-N 387.483 4.101 0 40 GIAB Cc1cc(C)nc(Nc2ccc(C(=O)N3CCO[C@H](c4ccccc4)C3)cc2)n1 79474910 TVQKKQQXPFEPDF-NRFANRHFSA-N 388.471 4.051 0 40 GIAB CN(C)c1c(Cl)cccc1NC(=O)/C=C/c1c(Cl)nc2ccccn12 89322835 CWTVXEMQTHOLFO-MDZDMXLPSA-N 375.259 4.359 0 40 GIAB O=C(c1ccc(-n2cccc2)cc1)N1CCC(Oc2ncccc2Cl)CC1 96024757 ZVEFDCZFRXSWBH-UHFFFAOYSA-N 381.863 4.209 0 40 GIAB O=C(C[C@@H]1CC2(CCN(Cc3ccsc3)CC2)Oc2ccccc21)NC1CC1 96053419 CMDXTZRRHMUEOS-GOSISDBHSA-N 396.556 4.318 0 40 GIAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)C3CCC3)CC2)c2ccccc21 96242354 QLOMNPJZLZANOX-IBGZPJMESA-N 382.548 4.093 0 40 GIAB CO[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)CC1 100749476 OERNFMXZHGIVTM-BFRACDOUSA-N 384.564 4.061 0 40 GIAB Cc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102731129 HMGLOWXPANVKNZ-RJGXRXQPSA-N 398.462 4.042 0 40 GIAB CN(Cc1cscn1)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 103783727 KVFIYPTWFIAAGS-QJRTVWDNSA-N 383.355 4.226 0 40 GIAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529259 RMCAGPMISDBGBY-JHLLAZCVSA-N 381.495 4.112 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 222443773 DSMRVMDWGJPSDB-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCCN2CCc3ccccc3C2)c1 222669016 HITIBPBPAIVLAT-FQEVSTJZSA-N 394.559 4.450 0 40 GIAB Cc1cccc(CSCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1 222747330 HGEHNJYZCNEDSG-UHFFFAOYSA-N 381.501 4.245 0 40 GIAB COc1cccc(CCCNC(=O)CSCc2ccc(Cl)cc2F)c1 223142683 XAOODGDJQHOVOM-UHFFFAOYSA-N 381.900 4.470 0 40 GIAB C[C@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc2c(c1)CCC2 223242707 LBFDOQJIMSJJSD-HTAPYJJXSA-N 380.507 4.404 0 40 GIAB COc1ccc(S(=O)(=O)NCc2cccc(Cl)c2)c(Cl)c1Cl 223717123 JEBMYYAPEGEKAT-UHFFFAOYSA-N 380.680 4.134 0 40 GIAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(Cl)cn1 224019845 XMIALZZJZMNDHJ-UHFFFAOYSA-N 396.343 4.423 0 40 GIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1C 224464088 QVLSSULNUYHJMU-UHFFFAOYSA-N 375.490 4.434 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccccc1Cl 224636401 LODYPFIMWDIBBL-MOSHPQCFSA-N 394.858 4.329 0 40 GIAB Cc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 225055020 SFRGXPOKRBHKAS-UHFFFAOYSA-N 389.860 4.082 0 40 GIAB Cc1c(Cl)cccc1N(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 225055393 UZFXVWUMBDJYFD-UHFFFAOYSA-N 389.860 4.082 0 40 GIAB CCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)cc1Cl 225315762 UYTCECLESIUMPH-UHFFFAOYSA-N 392.908 4.054 0 40 GIAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCN2CCCCC2)cc1 225622744 YFAJEDPUKLLQKO-JOCHJYFZSA-N 376.541 4.475 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)COc2ccccc2C)c1 225636374 VNWIYCMGMLFLRN-CYBMUJFWSA-N 392.908 4.189 0 40 GIAB CC(C)[C@@H]1C[C@@]2(CCCN2C(=O)c2cccnc2O)CO[C@H]1c1cccc(F)c1 257226914 FMSPUNMPGWJDGJ-JTAQYXEDSA-N 398.478 4.335 0 40 GIAB Cc1cccc(CNC(=O)c2ccccc2NC(=O)c2c(F)cccc2F)c1 408614747 HEBCVMCYVFYVIC-UHFFFAOYSA-N 380.394 4.456 0 40 GIAB COc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1C 409111129 BUIGOJOLFMMZPO-IBGZPJMESA-N 393.439 4.069 0 40 GIAB CCOC(=O)c1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1COC 409129092 QSWYRAYWLVHXGG-UHFFFAOYSA-N 387.439 4.386 0 40 GIAB Cc1ccc2nc(C[C@H]3CN(Cc4ccccc4)CC[C@H]3CC(=O)O)[nH]c2c1 514289747 ZWWAMXXDTGRULW-OALUTQOASA-N 377.488 4.027 0 40 GIAB biogenic,in-vitro CC(=O)Nc1ccccc1CNC(=O)c1c(-c2ccccc2Cl)noc1C 525086804 BBFKOWSRADUBRD-UHFFFAOYSA-N 383.835 4.192 0 40 GIAB O=C(N[C@@H]1CCO[C@H](c2ccncc2)C1)N[C@H]1C[C@H](c2ccccc2Cl)C1 568954589 RQKFSWKTHHNNAF-VIPLHTEESA-N 385.895 4.201 0 40 GIAB Cc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)C)Cc2ccccc23)cc1 585105723 CQCMJLFPWHCSNL-UHFFFAOYSA-N 376.544 4.322 0 40 GIAB Cc1ccc(-c2cc(C(=O)N3CC[C@@H](C(F)(F)F)n4nc(C)cc43)on2)cc1 643902641 HIBPVVPQTWHGJW-INIZCTEOSA-N 390.365 4.309 0 40 GIAB Cn1ccnc(Oc2ccc(-c3ccc(OC[C@H]4CCCCO4)cc3)cc2)c1=O 649437028 ZCFQMHNHVRLBGX-OAQYLSRUSA-N 392.455 4.188 0 40 GIAB O=C(Nc1ccc(Oc2cccnc2)cc1)N1CC2(CCOCC2)[C@@H]1C1CC1 653163118 JBNLRYIFGTWTHG-FQEVSTJZSA-N 379.460 4.297 0 40 GIAB CCOc1ccc(O[C@@H](C)c2nnc(-c3cn(C)nc3C(F)(F)F)o2)cc1 1257706360 REIKECGFTZEASI-JTQLQIEISA-N 382.342 4.028 0 40 GIAB O=C(NCc1cc(-c2ccoc2)cs1)C(=O)Nc1cccc(C(F)(F)F)c1 1775970051 YQNVBNGONOCRTP-UHFFFAOYSA-N 394.374 4.282 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)cc1)c1ccc(Br)o1 1775976648 CWHGRBNDTHQFOI-CYBMUJFWSA-N 392.274 4.234 0 40 GIAB COc1cc2c(cc1OC)/C(=C\C(=O)Nc1ccc(C)cc1)N(C)C(C)(C)C2 816678 FUZZHQPBGLBNDB-CPNJWEJPSA-N 380.488 4.258 0 40 GIAB Cc1cccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c1 976209 QDEJHDJCVGHAOE-UHFFFAOYSA-N 377.473 4.162 0 40 GIAB CC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)cc2C)c1 1343591 ZZBSMMBSHNOYBX-FQEVSTJZSA-N 379.460 4.141 0 40 GIAB O=S(=O)(Nc1ccc(Oc2cnc3ccccc3n2)cc1)c1ccccc1 1384820 KWFSWMYVUZCRTH-UHFFFAOYSA-N 377.425 4.223 0 40 GIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(F)cc3)N2C1=O 2463511 CFFVZYSEFIXFAL-NVXWUHKLSA-N 390.480 4.064 0 40 GIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2478073 IMNHUUFLEPBPLU-KRWDZBQOSA-N 390.420 4.008 0 40 GIAB Brc1ccccc1[C@@H]1N=C2c3c(sc4c3CCCC4)N=CN2N1 2622253 BBOIYYDBBKYCOT-OAHLLOKOSA-N 387.306 4.328 0 40 GIAB CCc1ccc(Cl)c(CC)c1NS(=O)(=O)c1ccccc1C(=O)OC 2652252 UCRHNPXDACRYCG-UHFFFAOYSA-N 381.881 4.052 0 40 GIAB FC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)c1 2790853 OKZSUJJMKGJDMY-NSHDSACASA-N 377.363 4.023 0 40 GIAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl 3243822 GRNSHMOFCPIMTD-GFCCVEGCSA-N 388.689 4.050 0 40 GIAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1C 3442912 QGLLKUKUSUTFIV-UHFFFAOYSA-N 376.482 4.351 0 40 GIAB CCC[C@H](C)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1 3580368 QHGDBWNPPVIRGE-LBPRGKRZSA-N 380.539 4.077 0 40 GIAB CCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCc1ccccc1 4083942 HHZBEFMPOCTCBR-OAQYLSRUSA-N 394.471 4.237 0 40 GIAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cnc2n(c1=O)CCS2 4089024 NADBXQPUBLETIZ-UHFFFAOYSA-N 399.859 4.047 0 40 GIAB CCOc1ccc(CC(=O)N2CCN=C2SCc2ccccc2Cl)cc1 4120283 XDWFPKPGRDTTFB-UHFFFAOYSA-N 388.920 4.413 0 40 GIAB Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c(C)c1 4193220 GGHBDBUTIXDSTP-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB CCOC(=O)[C@](NC(=O)Nc1ccccc1C)(c1ccccc1)C(F)(F)F 4208146 AIWQYFCYHLHMCE-GOSISDBHSA-N 380.366 4.137 0 40 GIAB CCCCn1c(=O)c2oc3ccccc3c2n(Cc2ccc(Cl)cc2)c1=O 4316111 AOZGOOCORLOQEH-UHFFFAOYSA-N 382.847 4.411 0 40 GIAB CN(C)CCCN(C(=O)c1ccccc1F)c1nc2c(F)cccc2s1 4359774 AHGZWFZWEBCETE-UHFFFAOYSA-N 375.444 4.173 0 40 GIAB Cc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3N)cs2)cc1 4601258 XGYCEDUGZYSQTC-UHFFFAOYSA-N 385.543 4.445 0 40 GIAB CCN(CC)C(=O)c1cccc(Nc2ccc(-c3ccccc3OC)nn2)c1 4859043 VHNDALWASAQXAJ-UHFFFAOYSA-N 376.460 4.378 0 40 GIAB CSc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3ncnn32)cc1 4878458 BSSGHZBAUMPKTJ-SFHVURJKSA-N 384.505 4.165 0 40 GIAB O=C(Nc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 4907819 OCTCBVIMDQIDET-UHFFFAOYSA-N 380.444 4.083 0 40 GIAB COc1ccc2cnn(CCCOc3ccc(C(C)(C)C)cc3)c(=O)c2c1OC 4994523 QCLCFZQTCQJTGX-UHFFFAOYSA-N 396.487 4.180 0 40 GIAB COc1ccc(CNC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1 5147284 RKFYDNBHVMRWGG-UHFFFAOYSA-N 395.459 4.069 0 40 GIAB Cc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)OC34CCCC4)cc2)cc1 5274446 GSUCAMODPDTLNS-LJQANCHMSA-N 392.455 4.062 0 40 GIAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1 5284105 XYMBABHJTJODGM-IBGZPJMESA-N 385.508 4.053 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nncn3C)ccc21 5711395 GSCNUMMKAJIJHM-ZDUSSCGKSA-N 379.489 4.062 0 40 GIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(C)(C)C 6417899 WZKSRHGTHONALM-UHFFFAOYSA-N 376.456 4.282 0 40 GIAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)NC2CCCCCC2)cs1 6681707 PPRDUBDMAWTSBZ-UHFFFAOYSA-N 378.519 4.002 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1 6719553 RXUCMEOXZHVCCR-UHFFFAOYSA-N 383.455 4.420 0 40 GIAB COc1ccc(CCNC(=O)Cc2coc3ccc(C(C)C)cc23)cc1OC 6809879 ZXINYEZPKHXERC-UHFFFAOYSA-N 381.472 4.475 0 40 GIAB CSc1ccc(Cl)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 6830963 BAWRGMVMYRAHPX-UHFFFAOYSA-N 388.920 4.227 0 40 GIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccc[nH]1 6837176 QNFSFQSEQKDYOD-UHFFFAOYSA-N 395.871 4.342 0 40 GIAB CCc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(OC)c(OC)c2)cc1 6870921 HZAQBFDLPPRIDE-UHFFFAOYSA-N 398.528 4.448 0 40 GIAB Cc1ccn2c(NC(=O)COc3cccc(F)c3)c(-c3ccccc3)nc2c1 6971005 AQGYOIWMJLCXGY-UHFFFAOYSA-N 375.403 4.466 0 40 GIAB CCOc1ccccc1CSCC(=O)N1c2ccccc2NC(=O)C1(C)C 7150825 LGQHCACLVDEHNA-UHFFFAOYSA-N 384.501 4.082 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1 7360900 ONHIADJHLRGGBS-UHFFFAOYSA-N 394.496 4.367 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)Cc2cc(Cl)cc3c2OCOC3)c(C)c1 8202885 RUBRUIZHRIAXSE-UHFFFAOYSA-N 388.895 4.202 0 40 GIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 8417656 ZIWHPYMJAIENKL-UHFFFAOYSA-N 396.487 4.211 0 40 GIAB Fc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ncccc34)[nH]n2)cc1 8991148 XEVGVMOPFWTNNM-UHFFFAOYSA-N 388.431 4.300 0 40 GIAB Cc1ccc(SCCNC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 9063472 RDGWSOOZTYDMAE-UHFFFAOYSA-N 386.536 4.255 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3cc(C)ccc3nc21 9318852 XMFHBVKFFMYPSK-UHFFFAOYSA-N 394.500 4.412 0 40 GIAB Cc1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)no1 9762643 WFXHGJFBMUSFIB-UHFFFAOYSA-N 376.865 4.028 0 40 GIAB CC(C)n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1 10226621 QPMHAHYRNGUWMW-UHFFFAOYSA-N 396.394 4.267 0 40 GIAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CC 10972127 ANLIFIKKROCDCS-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB Cc1ccccc1C1(O)CCN(C[C@@H](O)c2ccc(Cl)c(Cl)c2)CC1 12292342 PYDDBPPFPHBPHT-LJQANCHMSA-N 380.315 4.319 0 40 GIAB Cn1ccnc1[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1F 12541290 HPESESKDEVZAMX-RWENRRORSA-N 381.495 4.371 0 40 GIAB CC1(C)C[C@]2(CCO1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 12660815 HJQCHALHGHGKKJ-JPYJTQIMSA-N 392.455 4.244 0 40 GIAB biogenic COc1ccc(CCNC(=O)N[C@@H](C)c2cccc3ccccc23)cc1OC 12738684 HDGJQECQTIIDDJ-INIZCTEOSA-N 378.472 4.460 0 40 GIAB Cc1cccc(OCC[S@@](=O)[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1 12913500 ZLLMQMAJLADMMO-CRYYWNKWSA-N 387.545 4.447 0 40 GIAB O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccc(F)cc1Br 12936880 CKLPGWJJLGWZHL-UHFFFAOYSA-N 377.213 4.189 0 40 GIAB COc1ccc([C@H]2CCCCCN2Cc2cc(=O)n3cc(C)ccc3n2)cc1 12973944 CIWAWHLWWPDTOK-OAQYLSRUSA-N 377.488 4.129 0 40 GIAB C[C@@H](NCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)c1ccccc1F 13010745 XCUWKPBQSMOAMV-OAHLLOKOSA-N 378.451 4.178 0 40 GIAB COc1ccccc1OCCCCN1CCN(c2nsc3ccccc23)CC1 13730324 VVGRBCOSRQWFSB-UHFFFAOYSA-N 397.544 4.286 0 40 GIAB COc1ccc(CCNC(=O)CCSCc2c[nH]c3ccccc23)cc1OC 13955460 CTGDMMHXWJUOOO-UHFFFAOYSA-N 398.528 4.167 0 40 GIAB CC(C)N(C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1)c1ccccc1 16035445 LYJLLVGULFNMSE-JLHYYAGUSA-N 389.398 4.286 0 40 GIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](CC(C)C)[C@H]2C1=O 18157421 JUUJKPHJIMKYQY-ZCNNSNEGSA-N 398.890 4.373 0 40 GIAB Nc1nc(COC(=O)c2c(F)cccc2Cl)nc2sc3c(c12)CCCC3 18321946 AEJIIAXSLBRHNP-UHFFFAOYSA-N 391.855 4.302 0 40 GIAB CC(C)(C)c1cn2cccc(CC3(O)CCN(Cc4ccccc4)CC3)c2n1 19084587 JWHZPKJVOCWNNP-UHFFFAOYSA-N 377.532 4.201 0 40 GIAB Cc1cccc(CN(Cc2ccccc2)C(=O)CCn2ncc3c2CCCC3)n1 19236108 CBNSBTWHZUYDGE-UHFFFAOYSA-N 388.515 4.084 0 40 GIAB Clc1cccc(CN(CCCN2CCOCC2)Cc2cccnc2)c1Cl 19292601 ZHJDPBGBTUHNOY-UHFFFAOYSA-N 394.346 4.113 0 40 GIAB COCc1ccc(C(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)cc1 19589166 BZYDTXJDWQFEEG-WXFUMESZSA-N 392.543 4.316 0 40 GIAB COc1cccc(-c2ccc([C@@H]3CN(Cc4ccc(F)cc4)CCO3)nc2)c1 19692570 CVQQVYHHQQMYCS-QHCPKHFHSA-N 378.447 4.470 0 40 GIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)cc4)c3)nn12 20609637 NXZXZNFNGRFDTF-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 21596040 QRQVZXQSQRJLJR-FMIVXFBMSA-N 394.452 4.187 0 40 GIAB Cc1ccc(-n2ccnc2SCc2cc(=O)n3cccc(C)c3n2)c(C)c1 22473569 GVYWAQDILSYKRY-UHFFFAOYSA-N 376.485 4.098 0 40 GIAB C[C@@H](C(=O)Nc1ccccc1)N1CCN(Cc2csc3ccccc23)CC1 22929941 QIFMEWABMDIXCG-KRWDZBQOSA-N 379.529 4.046 0 40 GIAB CCOc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1OCC 23127989 OEOIHWFBRXADAN-UHFFFAOYSA-N 396.531 4.126 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)c3ccc(Br)o3)cs2)cc1 27990465 VWLZXBAQYHZMPC-UHFFFAOYSA-N 391.290 4.447 0 40 GIAB CN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccco1 28442412 RHXRDJOHUJQRMH-UHFFFAOYSA-N 394.271 4.028 0 40 GIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(N(C)C)nc3)cccc2c1=O 30117532 JUPPDOZOMTYUOG-UHFFFAOYSA-N 399.450 4.482 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1OC 30851513 QZISCHJQDOUGSF-LJQANCHMSA-N 389.467 4.139 0 40 GIAB O=C(Nc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccncc1 32817185 LUDKJNWIJYYGAG-UHFFFAOYSA-N 396.244 4.349 0 40 GIAB CC[C@@H](C)[C@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 32848629 SUVJAURYCCQGMI-ACJLOTCBSA-N 390.409 4.194 0 40 GIAB CCOCCCNC(=O)CSc1nc(-c2ccc(C)cc2)nc2ccccc12 35311597 QQADKRKZXZOYJZ-UHFFFAOYSA-N 395.528 4.240 0 40 GIAB Cc1c(Cl)cccc1NC(=O)C[C@H]1C(=O)N(C2CC2)c2nc3ccccc3n21 39964149 CXRSWWRTEFRHTK-SFHVURJKSA-N 394.862 4.077 0 40 GIAB Cc1cc(C)n(-c2ccccc2NC(=O)NC[C@@H](c2ccco2)N2CCCC2)n1 44209166 LGXWWLZZLZKCKP-FQEVSTJZSA-N 393.491 4.041 0 40 GIAB O=C(Nc1nncs1)[C@H](Oc1ccccc1Br)c1ccccc1 44397427 ARNFACPEDXBZQJ-CQSZACIVSA-N 390.262 4.059 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(-c3nc4ccccc4o3)c2)C1 45887384 NCNOQIZUZHPUBH-GFCCVEGCSA-N 384.819 4.064 0 40 GIAB Cc1nc(-c2c[nH]c(C(=O)NCc3ccc(N4CCCCCC4)nc3)c2)cs1 48236738 HOROBAMEQSLUHM-UHFFFAOYSA-N 395.532 4.152 0 40 GIAB O=C(c1nc2ccccc2s1)N1CCC(c2nnc(-c3ccco3)s2)CC1 49363067 CGXWYWBYALHBIJ-UHFFFAOYSA-N 396.497 4.428 0 40 GIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 56852013 MQETZYAVJIWHBE-OALUTQOASA-N 395.547 4.358 0 40 GIAB Cn1nccc1[C@@H]1CCCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1 71817052 SGDYUIANSBZHNV-GOSISDBHSA-N 396.922 4.427 0 40 GIAB CCCCOc1ccccc1-c1cc(C(=O)NCc2cc(F)cc(F)c2)[nH]n1 72331591 HWYKIGQPGFHCDY-UHFFFAOYSA-N 385.414 4.464 0 40 GIAB O=C(CN1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1)Nc1nccs1 72348882 MNBWHEBCKMHELQ-HNNXBMFYSA-N 396.491 4.162 0 40 GIAB O=C(NC1CCCC1)c1cc([C@@H]2CCCCN2CCCc2ccccc2)n[nH]1 72380625 UCXRTMZOGVNORI-QFIPXVFZSA-N 380.536 4.242 0 40 GIAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)C[C@H]32)nc1 72392558 HKVKKSHUIWVCMT-YRNRMSPPSA-N 377.315 4.426 0 40 GIAB Cc1nc(-c2cccc(F)c2)sc1C(=O)N1CCO[C@H](c2ccccc2)C1 72404915 CHCXUGZIVBZTAR-SFHVURJKSA-N 382.460 4.471 0 40 GIAB CCc1ccc([C@@H]2C[C@@H](C)CCN2c2cc(C(F)(F)F)nc3ncnn23)o1 83825436 VOLUAUCGNSUNAS-AAEUAGOBSA-N 379.386 4.276 0 40 GIAB CCOC(=O)[C@H](C)Oc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1 91695311 RRNBEWOIXIIEOE-LBPRGKRZSA-N 382.382 4.164 0 40 GIAB CC(C)(C)OC(=O)NC1CCC(Nc2ccccc2O[C@H]2CCOC2)CC1 95457151 VLIWRYJGHNHIJK-JCYILVPMSA-N 376.497 4.102 0 40 GIAB Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCCC3(CCCCC3)C2)cc1 95969739 LHLCZFYKTCEXDD-UHFFFAOYSA-N 381.476 4.065 0 40 GIAB C[C@]1(c2ccccc2F)C[C@H]1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 97162391 XTLDGBCQDRMMJH-IFMALSPDSA-N 386.898 4.404 0 40 GIAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4cccs4)C3=C(O)C2)cc1 102680066 YILWLMWYZAVINE-YJYMSZOUSA-N 378.457 4.413 0 40 GIAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(O)=C32)cc1 102837588 YBJRVOWOMVEQGX-XIKOKIGWSA-N 378.388 4.300 0 40 GIAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222751640 GWLLXAKKCUHNIS-LJQANCHMSA-N 380.532 4.260 0 40 GIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)c1 224088909 OQKDRKOLBZTRCN-GOSISDBHSA-N 380.532 4.344 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225133724 NNHPHPOAQHYVSR-NRFANRHFSA-N 398.572 4.421 0 40 GIAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccccc3Cl)cc2)no1 226092201 XBNKOAXKTMOUOJ-UHFFFAOYSA-N 385.851 4.455 0 40 GIAB Cc1cnc(NC(=O)C(C)(C)Oc2nn(-c3ccccc3)cc2Cl)s1 227153286 TYRQOOJARRCLOK-UHFFFAOYSA-N 376.869 4.087 0 40 GIAB Cc1ccc(CC(=O)N2N=C(C(C)(C)C)C[C@]2(O)C(F)(F)F)c(Cl)c1 408564290 XZMMQLVGLGRTMV-INIZCTEOSA-N 376.806 4.076 0 40 GIAB C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCCCC1 408736560 CPKYJXSKRZRLJA-GOSISDBHSA-N 378.516 4.162 0 40 GIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3C)o2)cc1 409016565 QHZFHXFVODYXBL-UHFFFAOYSA-N 397.500 4.293 0 40 GIAB COCCN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O 409149132 XWCVKXQZGAVWMZ-RVDMUPIBSA-N 396.390 4.179 0 40 GIAB O=C(NC[C@@H](c1ccco1)n1cccn1)C1c2ccccc2Oc2ccccc21 575614386 RHCFVRMSSMHWDP-SFHVURJKSA-N 385.423 4.120 0 40 GIAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc(C3CC3)on2)cc1 585091816 UQRIEHTXSGQCTB-UHFFFAOYSA-N 376.412 4.093 0 40 GIAB CCOc1ccc([C@H](COC)NC(=O)N2[C@H]3CC[C@H]2CC2(C3)CC2(F)F)cc1 606444749 HMTSPAGDJZICMD-BQFCYCMXSA-N 394.462 4.135 0 40 GIAB O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)c1cc2ccccc2cc1O 614412703 NDPLSSQMCATABG-HXUWFJFHSA-N 395.462 4.290 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N1CCN(Cc2cccc3[nH]ncc23)CC1 628122711 JJVDSTGFMVMGCM-HNNXBMFYSA-N 377.517 4.051 0 40 GIAB Cc1nc(C)c(C(=O)N2CCC(c3ccc4cc(Cl)cnc4n3)CC2)s1 1890033169 RNWCPLOJGHTMCX-UHFFFAOYSA-N 386.908 4.376 0 40 GIAB O=C(Oc1cccc2cccnc12)c1ccc(I)cc1 647161 MGALRDCNZSDKSC-UHFFFAOYSA-N 375.165 4.059 0 40 GIAB Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12 803916 WDLFLFHJALLNTM-UHFFFAOYSA-N 382.395 4.471 0 40 GIAB Cc1ccc(-n2nc3c(=O)n(Cc4ccc(Cl)cc4)nc(C)c3c2C)cc1 1016785 MGIYGANUKDKNQW-UHFFFAOYSA-N 378.863 4.209 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(F)c1)Cc1ccco1 1330107 KZBRUWGGTSAXDN-UHFFFAOYSA-N 377.371 4.368 0 40 GIAB O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)cc2o1 2123380 QNRUODVMKCRWJS-UHFFFAOYSA-N 385.169 4.035 0 40 GIAB biogenic Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)c1C 2228466 DQTCPEHRCUVWOQ-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(O)cc1 2304344 QAVKOIFDHTXZRV-UHFFFAOYSA-N 395.422 4.114 0 40 GIAB O=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2cc3ccccc3oc2=O)c1 2428389 XADTXNXCTPGTPW-UHFFFAOYSA-N 399.402 4.484 0 40 GIAB O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2 2724898 AYIUCVCFEKOUAV-MHZLTWQESA-N 389.496 4.073 0 40 GIAB O=C(Nc1c(F)cccc1F)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725352 ONJWNFZSIGEDET-OAHLLOKOSA-N 394.683 4.427 0 40 GIAB Cc1ccc2oc([C@@]3(C)Cc4ccc(Br)cc4C(=O)O3)cc(=O)c2c1 5033466 FJULLCJCMZBXCB-HXUWFJFHSA-N 399.240 4.492 0 40 GIAB COCCn1c(SCc2ccccc2Cl)nc2c([nH]c3ccccc32)c1=O 5106710 HQGOEFAJBMTORO-UHFFFAOYSA-N 399.903 4.470 0 40 GIAB COc1ccc(Cc2cnc(NC(=O)c3cc4ccccc4oc3=O)s2)cc1 5214349 BAJSAYCZXZHBSE-UHFFFAOYSA-N 392.436 4.101 0 40 GIAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NC(=O)c1ccco1 5245286 DVCKGAOHRWUHRG-UHFFFAOYSA-N 383.411 4.407 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2nc3c(OC)ccc(Cl)c3s2)c1 5256573 WMXZPVJBABKNML-UHFFFAOYSA-N 378.837 4.228 0 40 GIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 6054034 UEWUSIWKRZSKPH-GOSISDBHSA-N 381.234 4.490 0 40 GIAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 6216823 SRGJOSGICGSXHJ-UHFFFAOYSA-N 384.432 4.187 0 40 GIAB Cc1ccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)cc1C 6503759 OQCXITUCTLCKIO-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 6629009 XEIBBYCTNYFJMI-UHFFFAOYSA-N 394.544 4.175 0 40 GIAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(F)cc1F 6886333 FUCZEBLUISQNQQ-UHFFFAOYSA-N 387.407 4.392 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 6962718 FSDUALAQRFZVGI-UHFFFAOYSA-N 386.407 4.138 0 40 GIAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 7235929 LUAJKDKEJWFVFO-UHFFFAOYSA-N 384.480 4.475 0 40 GIAB O=C(CN1C(=O)CSc2ccccc21)Nc1nc2ccc(Cl)cc2s1 7278907 CPLNPRAALBBXJZ-UHFFFAOYSA-N 389.889 4.027 0 40 GIAB CC(C)Cc1ccc([C@@H](N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1 7875344 HYEJCFTXTZWQEJ-VGSWGCGISA-N 395.547 4.298 0 40 GIAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Oc2ccccc21 8961112 YFJGPKLZKBAUQJ-UHFFFAOYSA-N 394.452 4.260 0 40 GIAB CN(Cc1nc2ccccc2s1)C(=O)c1c[nH]c(=S)n1-c1ccccc1 9891613 VGROCCJPJJOLEB-UHFFFAOYSA-N 380.498 4.417 0 40 GIAB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C 10009693 XGLIBUKXFGFBEO-UHFFFAOYSA-N 386.498 4.418 0 40 GIAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)o1 10015722 MQXMPGYUJLYFCR-CQSZACIVSA-N 382.489 4.230 0 40 GIAB Cc1ccc(-c2noc(CN3CCCc4c(C(=O)NC(C)C)cccc43)n2)cc1 10133258 YYZWGEXQGSPBMG-UHFFFAOYSA-N 390.487 4.136 0 40 GIAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(I)cc2)c1 10542771 HTQXIMRULRIBPS-ZDUSSCGKSA-N 379.241 4.399 0 40 GIAB CC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 11092904 HJLSIHSGLKSFEG-VBKZILBWSA-N 388.895 4.425 0 40 GIAB Cc1ccc(NC(=O)CCc2csc(NC(=O)c3ccccc3)n2)cc1F 11835399 UCHOZHRDRKBTPO-UHFFFAOYSA-N 383.448 4.414 0 40 GIAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C3CCCC3)c2NC(C)=O)cc1 12322302 CTMWVKQWYRTIDE-UHFFFAOYSA-N 390.505 4.020 0 40 GIAB Cc1cc(C[C@@H]2COC[C@H]2NCc2ccc(OCc3ccccc3F)cc2)on1 12366586 DWVOYLCZSFQJEL-AUSIDOKSSA-N 396.462 4.048 0 40 GIAB C/C(=N\NC(N)=S)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12474817 AKPCCIPQFSCLFK-ULSSRXIJSA-N 389.609 4.135 0 40 GIAB biogenic O=C(CCSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 12534757 NMVYLCLUURBSIV-UHFFFAOYSA-N 399.541 4.254 0 40 GIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2ccc(F)cc2Cl)CC1 12735889 YMQVKVPUMOMKHM-UHFFFAOYSA-N 389.854 4.345 0 40 GIAB C[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCCC[C@H]1C 12982686 SWPXVCDCIBEVTP-GCHJVOKISA-N 383.410 4.345 0 40 GIAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)s1)O[C@@H](C)C2 13012138 DPZFHMKPMWVHQR-VIFPVBQESA-N 382.279 4.485 0 40 GIAB Cc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccncc2)cc1 13127092 XKLGLMOCXWEWRD-HSZRJFAPSA-N 396.450 4.231 0 40 GIAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 13655869 XUZNHEOXCZYIEN-HNNXBMFYSA-N 381.863 4.312 0 40 GIAB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)c1 13944745 ZYYPBAFTBWNESH-MRXNPFEDSA-N 395.890 4.159 0 40 GIAB COc1ccc(CCC(=O)N[C@H]2CCSc3ccc(F)cc32)cc1OC 15199613 TZUWUUJZTDHHFZ-INIZCTEOSA-N 375.465 4.129 0 40 GIAB CC(C)c1cc(C(=O)OCc2cc(=O)n3ccccc3n2)c(O)c(C(C)C)c1 15346160 LCVRDBQIDZRPFP-UHFFFAOYSA-N 380.444 4.004 0 40 GIAB COc1ccccc1N1CC(=O)N(c2ccccc2F)[C@@H](c2ccsc2)C1=O 15412216 LVCNBGGSWJYNJG-FQEVSTJZSA-N 396.443 4.017 0 40 GIAB O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1 16543401 MPYNRJAZRXCDAL-UHFFFAOYSA-N 386.285 4.022 0 40 GIAB Cc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1C 16845960 UXTABPVBTSITAM-UHFFFAOYSA-N 392.846 4.279 0 40 GIAB COCc1nn2c(O)cc([C@H](C)n3ccnc3C(C)C)nc2c1-c1ccccc1 19454337 AOQXXZDJBGQJBB-HNNXBMFYSA-N 391.475 4.178 0 40 GIAB CCC(CC)C(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1 19500059 ZQUMLALSZJFWQH-QHCPKHFHSA-N 398.572 4.359 0 40 GIAB CCC[C@H](C)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1 19501835 KOCNWCPKVMEGEH-JVPSVYLMSA-N 386.536 4.004 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCCc1nc2ccccc2n1C 19560988 HWXALDJLESSEAG-UHFFFAOYSA-N 394.475 4.117 0 40 GIAB Cc1noc2nc(C3CCN(Cc4ccccn4)CC3)cc(C(F)(F)F)c12 19565077 RLSPNZSJTUCPCJ-UHFFFAOYSA-N 376.382 4.325 0 40 GIAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCN(CC(C)(C)C)C4)ccc23)n1 19705000 KCHJMTBLYVYIDT-MRXNPFEDSA-N 378.524 4.109 0 40 GIAB Cc1nn2c(nnc3c(=O)n(-c4ccccc4Cl)ccc32)c1-c1ccccc1 19818903 KAPASVQKYLQVMX-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)cc1 20503355 WZPCNJINMOWRMM-FUHWJXTLSA-N 392.524 4.205 0 40 GIAB biogenic,in-vitro Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3-c1ccccc1Cl)C(=O)N2 20744420 SODTWBXIAZVLLU-HXUWFJFHSA-N 378.819 4.064 0 40 GIAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)C(C)(C)C)ccc3o2)c1 21579636 MLAODLYFZMQOQA-UHFFFAOYSA-N 383.473 4.363 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)CCc2nnc(-c3ccccc3)o2)cc1 21624364 IVMQVAJHDXSJJT-LJQANCHMSA-N 377.444 4.042 0 40 GIAB O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c2ncccc12 22971278 XNQQFDTZWXPIIO-UHFFFAOYSA-N 392.846 4.017 0 40 GIAB CCc1ccc(OCC(=O)NC[C@@H](c2ccc(CC)cc2)N2CCCC2)cc1 28293151 FHXBMRFWOIJPCL-QHCPKHFHSA-N 380.532 4.144 0 40 GIAB CC(C)c1nnc2n1N1C(=CS[C@H]1c1ccc(Br)cc1)S2 32106470 RITJVDLICSFFIJ-ZDUSSCGKSA-N 381.324 4.452 0 40 GIAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CN2CCCCC2)cc1 32464421 SDSLTHVVPKBNNH-UHFFFAOYSA-N 391.559 4.198 0 40 GIAB COc1ccc(OCCS[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)cc1 32854163 HASJDAYENPVOKT-AWEZNQCLSA-N 397.504 4.079 0 40 GIAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(F)c(Cl)c2)n1 33000083 TXCUEFPIKWGOCA-UHFFFAOYSA-N 389.814 4.499 0 40 GIAB Cc1ccc(CNC(=O)c2sc3ncn(C4CCCC4)c(=O)c3c2C)cc1 35672937 AFILPBMUZXVBKA-UHFFFAOYSA-N 381.501 4.120 0 40 GIAB COc1cc(C(C)=O)ccc1OCC(=O)N[C@H](c1ccc(F)cc1)C1CCCC1 40117389 JSSSVWXOYCCAFD-QHCPKHFHSA-N 399.462 4.463 0 40 GIAB COC(=O)C[C@@H](NC(=O)Nc1ccccc1)c1ccc(OC(F)(F)F)cc1 40150513 SRJASKORZZDVNK-OAHLLOKOSA-N 382.338 4.011 0 40 GIAB CCc1ccc(OCC(=O)Nc2cc(C)ccc2OC)c(Br)c1 40943971 HGBHFDJZVBWLQP-UHFFFAOYSA-N 378.266 4.346 0 40 GIAB Cc1ccc(-c2nc(-c3nnc(-c4ccccc4)o3)c(N3CCOCC3)o2)cc1 41154338 WNQJCMXITGOLRV-UHFFFAOYSA-N 388.427 4.204 0 40 GIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccccc1O 45877217 YIJKVNNBBNCEON-UHFFFAOYSA-N 389.377 4.395 0 40 GIAB CCc1nc2ccc(C(=O)Nc3cccnc3N3CCCC3)cc2nc1CC 48252293 UJFANDXSJGJYQS-UHFFFAOYSA-N 375.476 4.002 0 40 GIAB Cc1cc(OCC(=O)Nc2cc(F)ccc2F)nc(-c2ccc(Cl)cc2)n1 49006986 IJMRQEXUJHFHFG-UHFFFAOYSA-N 389.789 4.401 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(C(=O)O)c2)c(Cl)c1 79001729 RUUKXPPFQPRSSP-UHFFFAOYSA-N 394.663 4.454 0 40 GIAB COc1ccc2[nH]cc(CCNC(=O)CCc3ncc(-c4ccccc4)o3)c2c1 79473772 QQJODCVQQAZMIU-UHFFFAOYSA-N 389.455 4.123 0 40 GIAB Cc1nc(-c2cccc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)c2)oc1C 84061784 KDOUTMLGDYBIMW-SFHVURJKSA-N 393.468 4.400 0 40 GIAB Cc1nc(C)c([C@@H](C)N(C)S(=O)(=O)c2ccccc2OC(F)(F)F)s1 84062173 FAOQYPQFXBTASU-SNVBAGLBSA-N 394.440 4.040 0 40 GIAB C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95496411 QYYDXDSPYPOWRO-SPSCUZHJSA-N 378.553 4.088 0 40 GIAB CC(C)c1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)n(C)n1 95962990 BGNIEMBYHNSRDH-UHFFFAOYSA-N 397.866 4.097 0 40 GIAB c1ccc(CNc2ccc3c([C@@H]4CCCN4Cc4nccs4)nnn3c2)cc1 96267942 NZEFLKZRYBZWRI-SFHVURJKSA-N 390.516 4.135 0 40 GIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3O[C@H](c3ccncc3)N12 96306157 IWMAOMORTPVOPT-AJSBUHFISA-N 397.434 4.055 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101404081 BDQBUYIWXHUHFC-UGKGYDQZSA-N 398.506 4.016 0 40 GIAB Cc1ccc(-c2nc(C(=O)Nc3ncc(Br)cc3C)cs2)o1 156499960 BAWMSIUXUNORCV-UHFFFAOYSA-N 378.251 4.430 0 40 GIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc([S@@](C)=O)c(F)c1 173229409 UVBUXGFOAFCQEU-AREMUKBSSA-N 392.452 4.386 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 222390066 AVNWNLURFACCCH-LJQANCHMSA-N 380.532 4.214 0 40 GIAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 223076357 SIYGUEROEZVEMY-GOSISDBHSA-N 396.531 4.102 0 40 GIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224593321 AODLFDYTFUIXRH-UXHICEINSA-N 378.501 4.347 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224742142 WFCRIBPZJTYAGX-IBGZPJMESA-N 398.572 4.172 0 40 GIAB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225606768 RRLNRSHAVANTEW-AVRDEDQJSA-N 376.541 4.330 0 40 GIAB Cc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1cccc(Br)c1 256052639 ODADZIAKDFOAML-VOTSOKGWSA-N 375.218 4.383 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)c1 257279736 OHYJATWIIFFCSX-NRFANRHFSA-N 394.446 4.319 0 40 GIAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(CC5CC5)C4)nn3c2)c1OC 306129411 ICFBBGXGEFOIKR-GOSISDBHSA-N 392.503 4.003 0 40 GIAB Cc1ccccc1OCC(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714288 NDCGHGGGYAYKNK-UHFFFAOYSA-N 393.487 4.380 0 40 GIAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)c1ccccc1 408998242 KZYOERYVFMNDNC-OALUTQOASA-N 386.495 4.201 0 40 GIAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1C 409051311 BVRAUICKAYGFAP-PDGQHHTCSA-N 387.432 4.258 0 40 GIAB O=C1C[C@@H](C(=O)N[C@@H]2CC=C(c3ccc(F)cc3)CC2)c2ccc(F)cc2N1 540892274 PBOWKSCIDWUHQK-IEBWSBKVSA-N 382.410 4.143 0 40 GIAB O=C(NCc1ccc(-c2ccsc2)o1)C(=O)Nc1ccc(F)c(Cl)c1 575610484 NUBOTMYZJBPIFO-UHFFFAOYSA-N 378.812 4.056 0 40 GIAB Cc1cc(OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc(=O)o1 1088670962 UFSVZLPZWBOZKI-UHFFFAOYSA-N 380.183 4.438 0 40 GIAB CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)Cc3cccc(F)c3F)cc2C1 1545016390 LRJTXSZFSGLKFN-UHFFFAOYSA-N 388.414 4.397 0 40 GIAB CC(C)Oc1ccccc1CN1CC[C@H]2[C@@H]1CC(=O)N2[C@@H](C)c1ccccc1 1565551959 VETAXPWUSHMSFQ-NYVOZVTQSA-N 378.516 4.410 0 40 GIAB CC[C@H](NC(=O)Nc1nc(Cc2ccc(F)cc2)no1)c1cc(F)ccc1F 1671872874 ZIEZSSMQYYASFD-INIZCTEOSA-N 390.365 4.351 0 40 GIAB O=C(Nc1ccccc1)N1CCC[C@H](COc2ncccc2C(F)(F)F)C1 1775969234 DUFSGOSALBQVAD-AWEZNQCLSA-N 379.382 4.423 0 40 GIAB COC(=O)[C@H](C)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 639298 XXDODPNUDPIETE-NSHDSACASA-N 381.409 4.010 0 40 GIAB biogenic O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)C1CCCC1 800201 LWWRELYZKPPRFS-OAHLLOKOSA-N 388.455 4.182 0 40 GIAB CC1(C)c2ss/c(=N\c3ccccc3)c2-c2cccc3c2N1C(=O)C3=O 2211174 TYBUGYOKVLXBRF-UZYVYHOESA-N 378.478 4.487 0 40 GIAB Cc1cc(C)cc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1 2256781 NOATYYNXFRJMAM-UHFFFAOYSA-N 399.498 4.445 0 40 GIAB O=C(COC(=O)COc1cccc(F)c1)Nc1ccccc1-c1ccccc1 2660218 QLHLSYWXXCREKE-UHFFFAOYSA-N 379.387 4.053 0 40 GIAB CCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 3653343 DATAEEGHYPTEAK-LJQANCHMSA-N 396.447 4.234 0 40 GIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)CCC2=O)c1 4079294 INSCZZIORSLDEO-UHFFFAOYSA-N 396.752 4.265 0 40 GIAB O=C(COc1ccc2ccccc2c1)N1CCN=C1SCc1ccccc1F 4120555 BEROGNLYSCDXLU-UHFFFAOYSA-N 394.471 4.489 0 40 GIAB COc1ccc(-c2nnc3ccc(SCc4ccccc4)nn23)cc1OC 4165162 ADNQAENYMJUMGM-UHFFFAOYSA-N 378.457 4.101 0 40 GIAB CC(C)c1ccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)cc1 4313528 PTDWDWCCLFWGOY-UHFFFAOYSA-N 380.839 4.343 0 40 GIAB CCCC[C@H](CC)C(=O)O[C@H](C)C(=O)NCCCOC(=O)[C@H](CC)CCCC 4429840 PIVXTLFIOLOFOJ-QRVBRYPASA-N 399.572 4.400 0 40 GIAB Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1 4550377 KZVVLISYICITEA-UHFFFAOYSA-N 377.451 4.249 0 40 GIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCc1ccc(F)cc1 4739980 METQFRYFQKPCFT-UHFFFAOYSA-N 384.480 4.219 0 40 GIAB Cc1ccc(Cc2cnc(NC(=O)[C@H]3Oc4ccccc4O[C@@H]3C)s2)cc1 5014565 OFOZEGGIGVSUTH-KUHUBIRLSA-N 380.469 4.209 0 40 GIAB Cc1ccc(CNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 5015967 AKMPPPPVCVZJKG-INIZCTEOSA-N 394.418 4.133 0 40 GIAB COc1cc2nc(NCCC(C)C)n3nc(-c4ccccc4)nc3c2cc1OC 5055235 NZBIAQJTICZYBT-UHFFFAOYSA-N 391.475 4.420 0 40 GIAB CC(C)c1ccc(N(C(=O)c2cccc(Cl)c2)[C@@H]2C=CS(=O)(=O)C2)cc1 5081463 QLXHIEPJJDAFBL-LJQANCHMSA-N 389.904 4.421 0 40 GIAB Brc1ccc(CSc2nnc3ccc(-c4ccco4)nn23)cc1 5168213 IBZQXSXFSVMSGA-UHFFFAOYSA-N 387.262 4.439 0 40 GIAB COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1 5346008 URZDNOZGPJBQND-SFHVURJKSA-N 376.412 4.340 0 40 GIAB CC(=O)Oc1c(C)s/c(=N\c2ccc(Cl)c(C(F)(F)F)c2)n1C(C)=O 5375716 JROIVZMEGLIRRG-ZHZULCJRSA-N 392.786 4.348 0 40 GIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccccc1Br)CC2 5389292 DWRNNDKGZWLZAX-GFCCVEGCSA-N 390.277 4.226 0 40 GIAB O=C(COc1ccccc1Cl)NCc1ccc(-c2nc3ncccc3o2)cc1 5482747 QFWHMMYLZZUSGB-UHFFFAOYSA-N 393.830 4.238 0 40 GIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1Cl 5533361 LSASIZLRECXZRZ-UHFFFAOYSA-N 380.860 4.444 0 40 GIAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccccc1Cl 5684333 NBNLNNOVCWZUDP-UHFFFAOYSA-N 375.837 4.033 0 40 GIAB CCOC(=O)c1sc(NC(=O)Nc2ccc(C)cc2)c(C(=O)OCC)c1C 5717768 NGOCLAAGFDMSKN-UHFFFAOYSA-N 390.461 4.362 0 40 GIAB Cc1[nH]c2ccccc2c1C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 6087282 PIOLSQGBTKBOLP-UHFFFAOYSA-N 386.238 4.376 0 40 GIAB OCCN(C(=S)Nc1cc2cccnc2c2cccnc12)C1=CCCC=C1 6269365 LUYKYBRDTXXHLE-UHFFFAOYSA-N 376.485 4.008 0 40 GIAB Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)c(Br)c1 6287301 IOIJGXCNMVDUFH-UHFFFAOYSA-N 395.684 4.170 0 40 GIAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1Cl 6384211 RGJTXIKELIGLBV-UHFFFAOYSA-N 377.227 4.199 0 40 GIAB O=C(NCC1CCCCC1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 6471758 NTPSZSWXMBNGOK-FOCLMDBBSA-N 398.528 4.409 0 40 GIAB Cc1coc2cc3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCO5)c(C)c3cc12 6624407 WESLURKYIHZSSA-UHFFFAOYSA-N 391.379 4.066 0 40 GIAB biogenic O=C(Nc1ccccc1C(=O)N[C@H]1CCSc2ccccc21)c1ccco1 6649194 FDSNNQCGACBFOQ-KRWDZBQOSA-N 378.453 4.499 0 40 GIAB CCOc1ccccc1N1CCN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)CC1 6671959 BOHZOJUQZATVSY-UHFFFAOYSA-N 377.488 4.146 0 40 GIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 7078390 FTSIHWGKJCBVAM-QUYZQLMHSA-N 394.471 4.274 0 40 GIAB Cc1cc(=O)n2c(n1)NC(Nc1ccc(C)c(C)c1)=N[C@H]2c1ccc(Cl)cc1 7496367 BILYPHQDDFZPNS-LJQANCHMSA-N 393.878 4.262 0 40 GIAB CC(=O)c1cccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 7692609 WQWGYZAMURRTMM-OAQYLSRUSA-N 383.444 4.374 0 40 GIAB O=C(NCc1ccccc1CN1CCCCC1)c1cccc(Br)c1 7849904 MBHCCMCYJIYWCL-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N[C@@H]1CCCc2ccccc21 8157112 SUGRFIYHIUWREB-QGZVFWFLSA-N 388.496 4.354 0 40 GIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1OC 8480170 SJBMKYRNBAFSII-GOSISDBHSA-N 384.476 4.021 0 40 GIAB Nc1nc(CSCCCOc2ccccc2)nc(Nc2ccc(F)cc2)n1 9883399 HPXJNLHNKCYWAJ-UHFFFAOYSA-N 385.468 4.039 0 40 GIAB COc1ccc(-n2nnc(C(=O)OCc3ccc(Cl)cc3)c2C)cc1Cl 12416109 INAYBORFNYEUKV-UHFFFAOYSA-N 392.242 4.248 0 40 GIAB CC(=O)c1ccc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 12766002 JRJFRRRXTFVANS-UHFFFAOYSA-N 394.471 4.001 0 40 GIAB C[C@H]1CCCN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)C1 12791827 VSEVVOBRZAWQMM-LBPRGKRZSA-N 394.338 4.390 0 40 GIAB C[C@@H](Sc1nc2c3ccccc3ncn2n1)C(=O)Nc1ccc(Cl)cc1 12863265 KNOYNBDVUCJUEX-LLVKDONJSA-N 383.864 4.050 0 40 GIAB CCC(=O)Nc1ccc(CNC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 12984883 SUIJFIAOOKDKGA-UHFFFAOYSA-N 393.409 4.096 0 40 GIAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O 13095759 ARMQPCCFUCRRCR-DEOSSOPVSA-N 392.499 4.276 0 40 GIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCCC1 13137548 IBJUOTJHPONUCZ-UHFFFAOYSA-N 392.908 4.280 0 40 GIAB Fc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c1 13213756 XBMPPHPSJCEIJU-FCHUYYIVSA-N 397.413 4.025 0 40 GIAB CCc1ccc(-c2noc(CCC(=O)Nc3nc4c(s3)CCCC4)n2)cc1 14251093 DDAYKAYIZVANJA-UHFFFAOYSA-N 382.489 4.206 0 40 GIAB O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 15515167 XUDDLMSFOYZQRK-UHFFFAOYSA-N 393.830 4.194 0 40 GIAB C[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1cccc(C(F)(F)F)c1 18086657 CWTBJSQROFFSIE-CYBMUJFWSA-N 376.378 4.323 0 40 GIAB C[C@H](NC(=O)CCn1ccnc1-c1ccccc1)c1nc2ccccc2s1 19459860 RHVSNMIMCDHOTL-HNNXBMFYSA-N 376.485 4.427 0 40 GIAB CNc1nc(C)c(C(=O)NCCc2nc(-c3ccc(Cl)cc3)cs2)s1 19560927 XQDWOXDQOXNKFL-UHFFFAOYSA-N 392.937 4.243 0 40 GIAB CC[C@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)cc(Cl)c2OC)c1 20142151 DJXUPSHDVQUHPH-NSHDSACASA-N 377.824 4.476 0 40 GIAB CCOc1ccc(/C=C/C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc1OC 20151150 DGKFOOIHQXBEPL-WLRTZDKTSA-N 393.439 4.498 0 40 GIAB O[C@H](CSc1cccc(Cl)c1)CN1CCN(c2cccc(Cl)c2)CC1 20385253 PTLBRGFSIHPASR-SFHVURJKSA-N 397.371 4.269 0 40 GIAB O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccc(F)cc1 22043131 YCNCIZWAGQTWBI-IBGZPJMESA-N 391.490 4.012 0 40 GIAB in-man CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCCC1 23075924 JRWYXZHEYAWDJT-SFHVURJKSA-N 396.984 4.421 0 40 GIAB O=C(Nc1ccncc1)C1CCN(c2ccc(-c3ccc(Cl)cc3)nn2)CC1 23143206 REIDSJMDXXRWKW-UHFFFAOYSA-N 393.878 4.047 0 40 GIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccs1 23435567 VFMHOQHISVQMEV-HIFRSBDPSA-N 376.909 4.131 0 40 GIAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(c2ccccc2O)CC1 26524971 NYXPSLFALDXOJW-UHFFFAOYSA-N 390.508 4.182 0 40 GIAB COc1ccc(CC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 27922522 LGFDXJLSXQTLTC-UHFFFAOYSA-N 383.879 4.391 0 40 GIAB O=C(N[C@@H](c1cccs1)C1CCCC1)C1CCN(C(=O)c2ccoc2)CC1 31803492 BKASSVPHLQMXOW-LJQANCHMSA-N 386.517 4.241 0 40 GIAB Cc1c(-c2ccc(Cl)cc2)nn2c1NC(=O)C[C@H]2C(=O)Nc1ccccc1F 32095769 AJXMMICFQZQQOE-INIZCTEOSA-N 398.825 4.173 0 40 GIAB COCCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32104093 HSEBAJPLYDPPMR-OAQYLSRUSA-N 398.547 4.024 0 40 GIAB O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1cccc2ccccc12 35312269 AFMWUVBBFQLGIR-UHFFFAOYSA-N 398.513 4.161 0 40 GIAB O=C(Nc1nnc(SCCN2CCCCC2)s1)c1ccccc1Cl 35316077 KIGLZGCOAYCDAP-UHFFFAOYSA-N 382.942 4.022 0 40 GIAB COc1ccc(-c2nnsc2C(=O)Nc2cccc(Br)c2)cc1 36360491 DOZZGMSZXXVRBI-UHFFFAOYSA-N 390.262 4.229 0 40 GIAB O=c1nc2n(c3c1cnn3-c1ccccc1)[C@H](CSc1ccccc1)CS2 36636126 APVIJRCVXOFMNY-OAHLLOKOSA-N 392.509 4.021 0 40 GIAB O=C(NCCSc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 39767749 CPIFUKSHDZXTIZ-UHFFFAOYSA-N 388.964 4.461 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)CCOc1ccc(Cl)cc1 39995451 CKJPHHDYUCBBGF-NRFANRHFSA-N 398.890 4.141 0 40 GIAB C[C@H](NC(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1cc2ccccc2o1 40104379 FYZJQSYBSCHWOY-ZDUSSCGKSA-N 388.431 4.304 0 40 GIAB CCOc1ccc(CCCNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 44851415 SHXPYMQLIOVQAV-OAQYLSRUSA-N 398.522 4.185 0 40 GIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCC1 44886559 PORSZMURVBUIAA-LJQANCHMSA-N 386.879 4.372 0 40 GIAB CCCc1nc(-n2cccc2)sc1C(=O)NCCc1c[nH]c2ccccc12 49548318 KBFGVTCWRFRRFB-UHFFFAOYSA-N 378.501 4.340 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)Cc2sc(=S)[nH]c2C)cc1OC 55551936 LAADHYFNCXIUOH-CYBMUJFWSA-N 378.519 4.038 0 40 GIAB CCc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(CC)cc2=O)c1 57527671 CEFTUCPRKODGHZ-UHFFFAOYSA-N 395.890 4.327 0 40 GIAB O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc2cc[nH]c2c1 63677003 NZNCSIXSZYZFGR-UHFFFAOYSA-N 380.451 4.496 0 40 GIAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCC1 72330563 IXYRYDKJMXXDGB-AVRDEDQJSA-N 399.485 4.229 0 40 GIAB CC(=O)N1CCC(N2CCC[C@H](c3cccc(-c4ccccc4F)n3)C2)CC1 72350187 VBMRWCHMLRFRCO-SFHVURJKSA-N 381.495 4.078 0 40 GIAB CCn1ccnc1CN1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 72350290 BQMWTLCDQUGFEF-IBGZPJMESA-N 378.495 4.408 0 40 GIAB CCc1nccn1-c1nccnc1[C@H]1CCCN(CCCc2ccccc2)C1 72350652 ZXIMSDYLJZQBKC-FQEVSTJZSA-N 375.520 4.037 0 40 GIAB COc1ccc(NC(=O)c2cc3cc(C)ccc3nc2C)c(Br)n1 84208270 NTOWLVJFJWPIPY-UHFFFAOYSA-N 386.249 4.270 0 40 GIAB Cc1ncc(Cn2ccnc2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95472814 ZXCWBMSNCHSRIW-UHFFFAOYSA-N 396.244 4.375 0 40 GIAB CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@@H]1c1ccc(Br)cc1 97104892 PZGKXMVMBHBCID-LJQANCHMSA-N 386.293 4.213 0 40 GIAB O=S(=O)(NC1CC1)c1cccc(NCc2ccccc2OC2CCCC2)c1 97162400 PBHGTAQFIFSICY-UHFFFAOYSA-N 386.517 4.061 0 40 GIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1 102711907 DIKFUFUVAVKQAA-ZRSRNVLSSA-N 398.576 4.306 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1C 107739191 BKPGJEJHKFDHHR-KRWDZBQOSA-N 388.533 4.220 0 40 GIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1Cl 216345018 CGJKCILMPDUSCQ-UHFFFAOYSA-N 382.243 4.496 0 40 GIAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223057498 AOGVVQNAKXVBKO-JOCHJYFZSA-N 380.532 4.199 0 40 GIAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1Br)CCCC2 223680509 SHLSOFHZUBDMNC-UHFFFAOYSA-N 396.306 4.137 0 40 GIAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224142964 PUAQNOXHTOHMKU-NRFANRHFSA-N 394.559 4.344 0 40 GIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(N2CCCC2=O)cc1 225453550 FBXYCNWYJQATAF-INIZCTEOSA-N 378.472 4.098 0 40 GIAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1C 225791688 KZZBSUZRLCBRDF-QGZVFWFLSA-N 397.544 4.184 0 40 GIAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(O[C@H](C)CC)c(C(=O)OC)c1 225818584 MQEPPGHKZQIWOT-VFNWGFHPSA-N 379.497 4.430 0 40 GIAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3Cc4ccccc4[C@H]32)cc1 245241409 DBNZSTWAWLVZQS-YESZJQIVSA-N 395.505 4.169 0 40 GIAB COc1ccc(CN2CCC[C@@H](c3nc4ccc(-c5cccnc5)cn4n3)C2)cc1 306133011 LYTOOYQYXPSBOW-OAQYLSRUSA-N 399.498 4.180 0 40 GIAB Cc1cccnc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 408618605 DOEKQVQGKRWBBN-UHFFFAOYSA-N 377.469 4.096 0 40 GIAB CC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 408628432 SYGDJROJTPHUDQ-UHFFFAOYSA-N 390.262 4.090 0 40 GIAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(C)=O 408628921 YDYRBZOUCWVHGR-UHFFFAOYSA-N 383.473 4.460 0 40 GIAB COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1 408808463 JAHYQJAIXYEFGS-UHFFFAOYSA-N 375.857 4.120 0 40 GIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)c(C)c1 409177535 BSAJDRGSZPXRSY-CXUHLZMHSA-N 386.498 4.348 0 40 GIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccccc3F)C2=O)cc1 409240303 SIYLQMSRPJPEOC-CPNJWEJPSA-N 375.403 4.018 0 40 GIAB CCn1c2ccccc2c2cc(NC(=O)c3cn(C)nc3[C@H]3CCOC3)ccc21 548665473 ZRBUPOQMNLTYDW-HNNXBMFYSA-N 388.471 4.304 0 40 GIAB CCNC(=O)C[C@H]1CCCCN1Cc1nc(C)c(-c2ccc(Cl)cc2)o1 585081373 ONMUNDRSSGYBFW-QGZVFWFLSA-N 375.900 4.184 0 40 GIAB CCc1ccc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)cc1 585266204 WLLRHTBVGSHAQN-UHFFFAOYSA-N 389.499 4.201 0 40 GIAB CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCCN2C[C@]1(O)CC[C@@H](C(C)(C)C)CC1 585282957 KKXAGNVCAQQMGQ-BAMDZGJYSA-N 378.601 4.209 0 40 GIAB O[C@@H]1[C@@H](NCc2ccc(C(F)(F)F)cc2)CCC[C@H]1Oc1cccc(F)c1 585288659 HAVAJGJEVUCFBA-IPMKNSEASA-N 383.385 4.295 0 40 GIAB O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H]1CCN(Cc2ccsc2)C1 618256489 JERMZPNLZKPGQY-KRWDZBQOSA-N 382.451 4.090 0 40 GIAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCC[C@H](C)C4)n3c2cc1C 1223248 BMVBXLPFDBTTRO-ZDUSSCGKSA-N 382.533 4.158 0 40 GIAB COc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1 1361520 SKBYXPOHZGLAAR-UHFFFAOYSA-N 384.505 4.410 0 40 GIAB aggregator CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccccc1OC 2397582 FZIYLEQSERJWHG-RXFWQSSRSA-N 377.421 4.172 0 40 GIAB COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)c1 3008319 VWKFJVGEGKDMKO-UHFFFAOYSA-N 379.485 4.497 0 40 GIAB COc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)s2)cc1 3314295 ZUNRPLLEWROSJE-SWLSCSKDSA-N 392.550 4.077 0 40 GIAB N#Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(Cl)cc3F)n2)cc1 3328432 ZSSSRZAJNWRRGX-UHFFFAOYSA-N 393.852 4.275 0 40 GIAB CCC(=O)c1ccc(OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1 3422932 NRWVEZHYPNSUHY-UHFFFAOYSA-N 380.271 4.324 0 40 GIAB COc1cccc(Nc2nnc(SCC(=O)Nc3cccc(F)c3)s2)c1 3439276 LYYHSULVMANLME-UHFFFAOYSA-N 390.465 4.160 0 40 GIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(Cl)nc1 3551006 JLLWHFWFIZAUJC-UHFFFAOYSA-N 384.892 4.002 0 40 GIAB CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 3766594 VCZFTDWSIZHGHH-ONGXEEELSA-N 390.793 4.320 0 40 GIAB Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccco3)sc2c1 4248874 ONQCUCBOBTYFGQ-UHFFFAOYSA-N 384.486 4.173 0 40 GIAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)nc2n1 4309290 KZZRGUYWGDAJSD-JTQLQIEISA-N 396.303 4.167 0 40 GIAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1 4488595 XBNKRNXMMDIXQJ-UHFFFAOYSA-N 395.430 4.432 0 40 GIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1cccc(C)c1 4512812 DWEHIDRGQYJZAZ-UHFFFAOYSA-N 396.447 4.116 0 40 GIAB O=C1[C@@H]2CS[C@@H](c3cccs3)N2C(=S)N1c1ccc(F)c(Cl)c1 4704067 ZEIWJUBUDNQVBY-FZMZJTMJSA-N 384.910 4.288 0 40 GIAB CCN(CC)C(=O)CSc1nnc2scc(-c3ccc(Cl)cc3)n12 4967220 ARFYBIBMNLFCII-UHFFFAOYSA-N 380.926 4.072 0 40 GIAB O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccccc1 5375961 FBQFCWXTQSPDFR-ZSOIEALJSA-N 393.251 4.375 0 40 GIAB O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N1CCCc2ccccc21 5399024 RZEOFUAQRFMZMY-UHFFFAOYSA-N 395.462 4.043 0 40 GIAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cccc(C)c2)n[nH]1 5520062 AHFDZXHWTFFKIH-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB COC(=O)Cc1c(C)c2c(OC/C=C/c3ccccc3)cc(C)cc2oc1=O 5547116 QKXWXGSOFNCEGO-JXMROGBWSA-N 378.424 4.218 0 40 GIAB CN(C)S(=O)(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl 6313543 HHJWEYGHQDNCAQ-UHFFFAOYSA-N 394.924 4.140 0 40 GIAB CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)cc1OC 7113275 PXVRSCQTVJVUDS-QGZVFWFLSA-N 380.366 4.223 0 40 GIAB O=C(c1ccco1)N(CCCn1ccnc1)c1nc2c(F)cc(F)cc2s1 7424722 BBESJIXJNUFHIQ-UHFFFAOYSA-N 388.399 4.101 0 40 GIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1csc(-c2ccsc2)n1 7641004 SZBLKMXEZMCCIZ-FQEVSTJZSA-N 395.509 4.155 0 40 GIAB O=C(Cn1c(NCc2ccccc2)nc2ccccc21)NCc1cccs1 8013660 HDMQNKJITSPPQO-UHFFFAOYSA-N 376.485 4.026 0 40 GIAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccco3)n2CC)n1 8707400 JTZPORPMTBFGBJ-UHFFFAOYSA-N 397.460 4.299 0 40 GIAB O=C1C[C@@H](c2cccs2)Cc2c1cnc1[nH]n(-c3ccc(Cl)cc3)c(=O)c21 9420588 DGURBZBVUSCERV-NSHDSACASA-N 395.871 4.341 0 40 GIAB Cc1ccc(SCCNC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9873095 ZVJNACFBIUEJME-UHFFFAOYSA-N 397.544 4.147 0 40 GIAB c1coc(-c2cc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)no2)c1 9951647 GEPLQDNMHJRUFJ-INIZCTEOSA-N 383.385 4.122 0 40 GIAB C[C@@H]1CCc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2C1 10437176 JACZWMZDRRXRTA-ZIAGYGMSSA-N 386.517 4.123 0 40 GIAB Cc1ccc(C)c(NC(=O)[C@H](C)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 11093687 DURDNHKKIPNWCX-JTSKRJEESA-N 382.504 4.389 0 40 GIAB COc1cccc(OC)c1C(=O)Nc1cccc(Nc2nc(C)cc(C)n2)c1 11640396 YUCCOLBLZBMEEU-UHFFFAOYSA-N 378.432 4.107 0 40 GIAB O=C(c1cccc2cccnc12)N1CCC[C@H](c2ncncc2-c2ccncc2)C1 12117189 PRNBBYXETBJZAJ-IBGZPJMESA-N 395.466 4.107 0 40 GIAB CCn1cc(CCC(=O)N2CCC(O)(c3ccc(C)cc3)CC2)c2ccccc21 12148668 LKUSTLYOVHWMCI-UHFFFAOYSA-N 390.527 4.412 0 40 GIAB CCn1/c(=N\C(=O)Cc2ccccc2)sc2cc(Br)ccc21 12180858 NRVOUJNCOBYZJM-HTXNQAPBSA-N 375.291 4.155 0 40 GIAB O=C(NCC1CC1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12231713 PHBVOQDEGCYULF-UHFFFAOYSA-N 385.454 4.497 0 40 GIAB COc1cc(C)c(CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)cc1OC 12345416 SCPIFXXNLRNOGF-NHJWOMDBSA-N 385.479 4.166 0 40 GIAB COc1ccc(CNC(=O)[C@H](C)Sc2ncc(-c3ccc(F)cc3)[nH]2)cc1 12531959 UJBGLZQXQFHBKC-ZDUSSCGKSA-N 385.464 4.021 0 40 GIAB Cc1nc(NC(=N)Nc2ccc(C(C)C)cc2)[nH]c(=O)c1Cc1ccccc1 13634044 KUHHVCHIRZGTOC-UHFFFAOYSA-N 375.476 4.251 0 40 GIAB O=C1C[C@@H](c2cccs2)Cc2nc3nc(SCc4ccccc4)nn3cc21 13634354 LEKCFUCBGMOJIR-AWEZNQCLSA-N 392.509 4.391 0 40 GIAB COc1ccc(CN2CCn3c(nc4cc(NC(=O)C(C)(C)C)ccc43)C2)cc1 13734261 GWCFERMFMYHHIW-UHFFFAOYSA-N 392.503 4.045 0 40 GIAB C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14199911 FBXRDWCFYFKGSH-KSSFIOAISA-N 396.453 4.253 0 40 GIAB CCc1nnc2c3ccccc3nc(Nc3cc(Cl)c(OC)cc3OC)n12 15728343 JRDVTMNKAAUIHQ-UHFFFAOYSA-N 383.839 4.254 0 40 GIAB CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccc(C)cc3nc21 16956656 XXXRHELIZWJNFG-UHFFFAOYSA-N 398.463 4.243 0 40 GIAB COc1ccccc1N/C=C1/C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21 18030079 RYGZXKUDGWVEAW-XMHGGMMESA-N 388.398 4.474 0 40 GIAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)Cc3ccccc3C)cc2)on1 19237124 XSQUNFFXXFMYCY-UHFFFAOYSA-N 398.466 4.274 0 40 GIAB Cc1ccccc1OCCC(=O)N1CCC[C@H]1c1nnc(-c2ccsc2)o1 19237383 ZMBSKLVVNSQZDY-INIZCTEOSA-N 383.473 4.239 0 40 GIAB COc1ccc(CN2CCCC[C@H]2c2n[nH]cc2-c2onc(C)c2C)cc1OC 19557938 FYAWMAFCFFDIMY-SFHVURJKSA-N 396.491 4.426 0 40 GIAB Cc1cc(C)c(-n2cccn2)c(CN(Cc2ccccn2)C[C@H]2CCCO2)c1 19566889 CQHBKYYXNGZONZ-JOCHJYFZSA-N 376.504 4.065 0 40 GIAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3snnc3C)c2)cc1 19690712 ISUQUMGZCNZZFA-LJQANCHMSA-N 394.500 4.203 0 40 GIAB COc1c(C)cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1C 19943629 QXNCCPVMLFNXDA-UHFFFAOYSA-N 387.545 4.264 0 40 GIAB COc1ccccc1CNC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12 22080164 LDGLIOUEUCTWLY-UHFFFAOYSA-N 391.402 4.276 0 40 GIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)CCC(C)C 22512896 LRTJBCRLTFYZHV-WMLDXEAASA-N 384.973 4.132 0 40 GIAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OC[C@@H]1CC1(Cl)Cl 23223212 DWJPAGULINVJIC-HNNXBMFYSA-N 392.282 4.309 0 40 GIAB CCc1ccc([C@@H](NC(=O)CN(C)C(=O)c2ccccc2)c2cccs2)cc1 29429461 BOXYXLJGBXRJFZ-JOCHJYFZSA-N 392.524 4.288 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccccc3SC)n2)cc1 33000093 BETDBSKWAFYSCV-UHFFFAOYSA-N 383.473 4.429 0 40 GIAB Cc1cccc(OCCn2c(CNC(=O)c3ccco3)nc3ccccc32)c1C 35558783 PMQDZHNFHKUVJT-UHFFFAOYSA-N 389.455 4.255 0 40 GIAB Cc1ccc(C(=O)CCC(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1C 39984937 XKYQZHGHFRSDQK-FQEVSTJZSA-N 382.504 4.203 0 40 GIAB COc1ccc(CC(=O)Nc2ncc(Cc3ccc(F)c(F)c3F)s2)cc1 40110700 HLIMGBGEFXLLIU-UHFFFAOYSA-N 392.402 4.341 0 40 GIAB CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)CCc2c[nH]c3ccccc23)c1 40122230 YOJMLIUJXYJLDO-MRXNPFEDSA-N 377.488 4.402 0 40 GIAB COc1ccccc1-c1csc(NC(=O)CCCc2nc(C(C)C)no2)n1 40134087 RYTTYCNMLGDAKZ-UHFFFAOYSA-N 386.477 4.287 0 40 GIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(c2cccc(C)c2C)CC1 44840408 NZKGVOXXSRRECN-QHCPKHFHSA-N 380.532 4.426 0 40 GIAB Cc1cccc(N2CCN(C(=O)Nc3ccccc3N3CCCCC3)CC2)c1 57898609 CJBCNKNQIQSRDY-UHFFFAOYSA-N 378.520 4.339 0 40 GIAB CCC[C@@H](NC(=O)CNC(=O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 58216709 XIWRWUMWNWVMGS-GOSISDBHSA-N 392.421 4.022 0 40 GIAB O=C(NCc1ccc(CN2CCCCCC2)cc1)c1cc(Br)c[nH]1 58423302 RLWLXXVKDZIMDQ-UHFFFAOYSA-N 390.325 4.083 0 40 GIAB C[C@H](COc1ccc(F)cc1)NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1 59952996 MWULSIGPRQUMFD-CYBMUJFWSA-N 384.373 4.453 0 40 GIAB O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCc1ccc(F)c(Cl)c1 60355589 WFNFVLRQYZHUQD-OAHLLOKOSA-N 399.274 4.252 0 40 GIAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N[C@H](c1ccccc1)C1CCCC1 66402333 GWSKHNAQRHXPLV-MRXNPFEDSA-N 379.382 4.447 0 40 GIAB CCCCOCCN(C(=O)c1cccnc1)c1cccc(Br)c1 72288718 IIBXSSFOBPRTFO-UHFFFAOYSA-N 377.282 4.308 0 40 GIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3ccc(F)cc3)C2)n1 72345894 MKYIJSUTFFPJJH-KRWDZBQOSA-N 380.442 4.384 0 40 GIAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(CCc3ccccc3)C2)cc1 72345926 KBQJRSDNAFLTAJ-HXUWFJFHSA-N 388.515 4.157 0 40 GIAB COc1ccccc1Cc1cccc([C@H]2CCCN(C(=O)c3cccnc3)C2)n1 72349124 VSXLPNIMPLFGNR-FQEVSTJZSA-N 387.483 4.096 0 40 GIAB Cc1ncsc1C(=O)N1CCC[C@H](c2nccnc2-c2cccc(F)c2)C1 72359031 AQAZTBWWCPYJDV-HNNXBMFYSA-N 382.464 4.067 0 40 GIAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)C3CCOCC3)C2)n1 72362909 NQTIQZRRJNRPQF-LJQANCHMSA-N 395.503 4.018 0 40 GIAB Cc1nnc(C2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)s1 77099438 ZJTIOGZNYUYFCO-UHFFFAOYSA-N 375.563 4.296 0 40 GIAB CCc1c(C(=O)Nc2cccc(-c3ncon3)c2)cnn1-c1cccc(Cl)c1 78726108 PZLQQSKUTQCBNM-UHFFFAOYSA-N 393.834 4.390 0 40 GIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(Br)cc1Cl 79054999 IKHCAVDKKZDBEK-UHFFFAOYSA-N 392.677 4.208 0 40 GIAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@@]1(O)CCc2ccccc2C1 90611499 IRICDKUIPZFCLA-AREMUKBSSA-N 385.507 4.245 0 40 GIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)c(F)c1 95067899 FFJWTEYZBBSNDY-UHFFFAOYSA-N 378.650 4.351 0 40 GIAB CC(C)(C)OC(=O)[C@@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1 95448178 VTHIIUKDCBXOSC-IBGZPJMESA-N 377.444 4.439 0 40 GIAB O=C(N[C@H](C(=O)O)c1cccc(O)c1)OCC1c2ccccc2-c2ccccc21 95748939 JAVDQXYAZCMANV-NRFANRHFSA-N 389.407 4.057 0 40 GIAB O=C(Cc1ccc2c(c1)OCCCO2)N[C@H]1CCCc2c1[nH]c1ccccc21 96230990 MKJHCNSTDPPFHD-IBGZPJMESA-N 376.456 4.066 0 40 GIAB CCOC(=O)/C=C(/Nc1ccc2c(c1)cc(-c1ccccc1)n2C)C(=O)OCC 100215308 ARSPEAUXEUBOLA-XDJHFCHBSA-N 392.455 4.267 0 40 GIAB N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1C[C@@H]1CCCO1 102727032 YVOBVBWRRRXIHH-ZDUSSCGKSA-N 375.881 4.204 0 40 GIAB O=S(=O)(c1ccc(Cl)s1)N1CCS[C@@H](c2ccccc2F)CC1 219150898 DSFXNQOLTGOFBN-CYBMUJFWSA-N 391.942 4.410 0 40 GIAB O=C(c1cc(-c2ccco2)[nH]n1)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219309887 HBWYFONVXNQWOY-GOSISDBHSA-N 389.427 4.268 0 40 GIAB Cc1ccc(N([C@@H](C)C(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1Cl 220351572 USPPRPCIDCSKLJ-HNNXBMFYSA-N 394.924 4.058 0 40 GIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223042767 YRIMEVUYYCPOTL-SFHVURJKSA-N 384.495 4.010 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N1CCC(Cc3ccccc3)CC1)CCCC2 223297250 GTLUDZRNGFLQRQ-UHFFFAOYSA-N 399.556 4.217 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223595522 CYQRCLOMVHZCIZ-SFHVURJKSA-N 384.545 4.031 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224095394 OKLUOKPJKVLOOS-FQEVSTJZSA-N 384.545 4.112 0 40 GIAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](C)C(=O)NCC(C)C 224114445 ATHZKKLDVSWDHD-HXUWFJFHSA-N 380.532 4.117 0 40 GIAB CCCCNC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224318320 JXIQJPQOOCBECI-UHFFFAOYSA-N 394.924 4.003 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224728885 GXHNZOVJMYCTSY-FQEVSTJZSA-N 396.531 4.098 0 40 GIAB Cn1c(=O)sc2cc(NC(=O)CCc3ccc(Cl)cc3Cl)ccc21 225071698 QQEMXOWQNZVJKJ-UHFFFAOYSA-N 381.284 4.478 0 40 GIAB COc1ccc(CCC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 225319342 SHVZLJVBURBJQV-UHFFFAOYSA-N 393.487 4.292 0 40 GIAB CCOCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)cn1 225867597 PNKLWNLXRASZFA-UHFFFAOYSA-N 386.467 4.477 0 40 GIAB COc1ccc(-c2nc3cc(Br)cc(Br)c3[nH]2)cc1N 226343815 HLJZTHMCJCHVST-UHFFFAOYSA-N 397.070 4.346 0 40 GIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3C(=O)C[C@H]2C1 257348715 ICLVBZVECAGRBZ-FTMNETNQSA-N 390.520 4.072 0 40 GIAB COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2ccccc2OC)cc1 408623123 DAHHUXYRTYXVMT-UHFFFAOYSA-N 397.496 4.408 0 40 GIAB CC1=C(C(N)=O)[C@H](c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N1 408991226 PWGCPLLJYNGBTN-FQEVSTJZSA-N 379.529 4.305 0 40 GIAB O=C(Nc1cccc(CNC(=O)[C@H]2CC[C@H]2c2ccc(F)cc2)c1)C1CCC1 527885019 WVPYFNMGLJKSKB-SFTDATJTSA-N 380.463 4.374 0 40 GIAB O=C(O)c1ccccc1CN1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 585183191 JLZCURIQUTZCAH-SFHVURJKSA-N 394.446 4.482 0 40 GIAB c1ccc(CSCc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1 1501039953 OYNOCZYUDIPBRK-UHFFFAOYSA-N 396.497 4.057 0 40 GIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)c1c(Cl)c(C(F)(F)F)nn1C 655684 IZLWYHVLEMAFRS-QMMMGPOBSA-N 375.753 4.213 0 40 GIAB O=C(NC1CCCCC1)c1ccc(Cl)c(NS(=O)(=O)c2ccccc2)c1 683219 ADWSNWNIFVYOBK-UHFFFAOYSA-N 392.908 4.203 0 40 GIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccccc1C(F)(F)F 869759 BONZDMYFFIWANF-UHFFFAOYSA-N 391.315 4.438 0 40 GIAB CC[C@H](C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890876 NUIMIDYIHUSTSV-JTQLQIEISA-N 387.402 4.308 0 40 GIAB CC(C)[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1 1381296 PMPFVFAVUHMQAY-LBPRGKRZSA-N 379.309 4.080 0 40 GIAB FC(F)(F)c1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)c1 2293722 RREUDNIHLZZSLB-UHFFFAOYSA-N 397.404 4.457 0 40 GIAB CCSc1nc(NC[C@H](O)CC)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2410110 RDCCQTPQMGBGIK-ZMZPIMSZSA-N 381.567 4.228 0 40 GIAB COc1ccc2[nH]c(C)c(CCNC[C@@H](C)Cc3ccc4c(c3)OCO4)c2c1 2545797 WXKCLGABIUMQDF-HNNXBMFYSA-N 380.488 4.225 0 40 GIAB CN(Cc1ccccc1)C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 3238545 ZTWLSDAIUGHYIJ-UHFFFAOYSA-N 385.891 4.354 0 40 GIAB COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccccc1Cl 3364284 ALMMJIHTPJACFG-UHFFFAOYSA-N 381.259 4.069 0 40 GIAB CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)cc1 4199246 WWBFDDVQJRNWNF-BEFAXECRSA-N 398.425 4.002 0 40 GIAB Cc1cccn2cc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12 4426854 BRSPEJXWRGIZCL-UHFFFAOYSA-N 381.432 4.250 0 40 GIAB COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1OC 4761418 QTSKJVHRSBCKQV-UHFFFAOYSA-N 390.848 4.382 0 40 GIAB Cc1ccc(OCc2n[nH]c(SCC(=O)c3c[nH]c4ccccc34)n2)cc1 6064815 MSNNMUOANUGHHV-UHFFFAOYSA-N 378.457 4.148 0 40 GIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N(c1ccccc1)C1CCCCC1 6579988 NFPZNXXOZOPWOW-UHFFFAOYSA-N 378.394 4.233 0 40 GIAB C[C@@H]1CCCN(S(=O)(=O)c2csc(C(=O)Nc3cccc(Cl)c3)c2)C1 6680922 FHERMMIPAIZXAP-GFCCVEGCSA-N 398.937 4.074 0 40 GIAB C[C@@H]1CCCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(F)cc2)C1 6757847 YWYXIRHOUSYMAI-OAHLLOKOSA-N 394.446 4.270 0 40 GIAB Cn1c(SCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1 7179830 YGKCSYSJNYRAGP-UHFFFAOYSA-N 377.853 4.182 0 40 GIAB CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1C1CC1 7618552 FPVHXMUBSZJCHG-ZDUSSCGKSA-N 388.562 4.185 0 40 GIAB CCc1ccc(Cl)c(CC)c1NC(=O)c1nn(CC)c(=O)c2ccccc12 8326943 BURCUPMAOBSQHU-UHFFFAOYSA-N 383.879 4.447 0 40 GIAB CCc1ccc2c(CC(=O)N(C)CCc3ccc(OC)c(OC)c3)coc2c1 8346740 YVGDKYHIHWJGMP-UHFFFAOYSA-N 381.472 4.256 0 40 GIAB Cc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OCC(=O)O)cc2)cc1 8703674 TYHXFOCAKFPYDM-QFIPXVFZSA-N 388.423 4.230 0 40 GIAB COc1cccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)c1 10213535 MBECVEIEYPICCA-UHFFFAOYSA-N 380.427 4.107 0 40 GIAB COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 10254163 ROAYUZUESLWLEU-UHFFFAOYSA-N 395.440 4.149 0 40 GIAB COc1cc(NC(=O)Cc2coc3c(C)c(C)ccc23)ccc1N1CCCC1=O 12073424 WBEUBLYYCYJZEE-UHFFFAOYSA-N 392.455 4.366 0 40 GIAB COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1 12179381 JLGGSTFCIIEAMK-UHFFFAOYSA-N 398.469 4.086 0 40 GIAB COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1 12496717 RNWCUHVZNBCTMF-UHFFFAOYSA-N 383.451 4.278 0 40 GIAB biogenic COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccncc2)c1 12526711 JRVXWPDIOCKRJX-UHFFFAOYSA-N 384.439 4.254 0 40 GIAB CCN(C(=O)[C@H](C)Sc1nnc(C2CC2)n1C)c1cccc2ccccc12 12746417 MBXONNWTDMYQAJ-AWEZNQCLSA-N 380.517 4.379 0 40 GIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1c[nH]nc1-c1ccc(Cl)cc1 12754627 WJQIVFQJAXBRHA-UHFFFAOYSA-N 394.906 4.256 0 40 GIAB CCN(CC)[C@H](CNC(=O)c1cnn(-c2ccccc2F)c1C)c1ccccc1 12772606 YZZOJCHSRBMFPU-JOCHJYFZSA-N 394.494 4.133 0 40 GIAB COc1cc(OC)cc(-c2c(C(N)=O)c(C)nc3sc4c(c23)CCCC4)c1 12821935 SNKLCBWKJRRMQD-UHFFFAOYSA-N 382.485 4.267 0 40 GIAB CN(C)C(=O)c1ccc(CNC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1 12875390 VNRYMSDJYKRKFM-UHFFFAOYSA-N 396.531 4.161 0 40 GIAB O=C(COc1cccc(C(F)(F)F)c1)NC[C@H](c1ccco1)N1CCCCC1 12975159 LGEWLFKICVZGBH-QGZVFWFLSA-N 396.409 4.021 0 40 GIAB COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(OC)c(F)c3)cs2)cc1 12994468 QMQGTODTIGGAIR-GFCCVEGCSA-N 386.448 4.457 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)c3ncc(Cl)c(Cl)c3Cl)cc2NC1=O 13001202 ORSZAHOFIFLULE-LURJTMIESA-N 386.622 4.014 0 40 GIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1c(C)cc(C)cc1C 13957883 OODBKRFQBGZJIT-UHFFFAOYSA-N 399.516 4.181 0 40 GIAB CSc1nc2ccc(NC(=O)c3ccc(N4CCCC4=O)cc3)cc2s1 14500679 DTKYIENIVNMLFJ-UHFFFAOYSA-N 383.498 4.397 0 40 GIAB Cc1ccc([C@@H](C)NC(=O)c2cc3cc(Br)ccc3oc2=N)cc1 15951946 NXCAROWNFVHZIS-GFCCVEGCSA-N 385.261 4.474 0 40 GIAB CCOP(=O)(OCC)c1nc(-c2ccco2)oc1NCc1ccccc1 16749688 ZYCRGJMIOABCQA-UHFFFAOYSA-N 376.349 4.438 0 40 GIAB Cn1c(COc2ccccc2)nnc1SCc1cccc(Br)c1 17079587 VJXXQFVANMLNOK-UHFFFAOYSA-N 390.306 4.449 0 40 GIAB O=C(Cc1ccccc1)Nc1ccc(Cl)cc1C(=O)NCc1ccccc1 17117794 KCHNOXUQAMCJKX-UHFFFAOYSA-N 378.859 4.451 0 40 GIAB CCOc1ccc(Br)cc1CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 17863242 ZKPSQFGUWNRJLH-BAUKFBFWSA-N 380.326 4.021 0 40 GIAB C/C(=C\c1ccccc1)CN1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19014403 BDBIMRNMQQDODP-KTDXHOJISA-N 387.478 4.084 0 40 GIAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2c(-c3onc(C)c3C)cnn2C)cc1 19209711 NSNAJVBLSMBULY-FQEVSTJZSA-N 392.503 4.297 0 40 GIAB Cc1noc(C)c1CC(=O)N1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C 19713525 CRKZORMXQFEEJR-FIXSFTCYSA-N 395.547 4.441 0 40 GIAB O=C(CC1CCN(Cc2ccccn2)CC1)NCC1(c2ccccc2)CCCC1 19748235 RKNWJOQINYKLKA-UHFFFAOYSA-N 391.559 4.312 0 40 GIAB COc1ccc(Nc2nnc(COc3ccc4oc(=O)cc(C)c4c3)s2)cc1 19923627 ONMFFGWJTQLDAY-UHFFFAOYSA-N 395.440 4.284 0 40 GIAB COc1ccc(SCC(=O)Nc2ccccc2Br)cc1OC 20044991 DUNKSPDHTNLBTE-UHFFFAOYSA-N 382.279 4.197 0 40 GIAB Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(-c3ccco3)nc2n1 21042048 XVFLZKSEPPCVQU-UHFFFAOYSA-N 375.310 4.335 0 40 GIAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(F)cc5)c4ncn3n2)cc1 21801691 SRUCKVZKSPKYRN-UHFFFAOYSA-N 387.418 4.500 0 40 GIAB COc1ccc(-c2cc3nc(CN(C)c4ccccc4)[nH]c(=O)c3s2)cc1 22010043 KZXFSCPXATZPAV-UHFFFAOYSA-N 377.469 4.297 0 40 GIAB O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccccc1Cl 22932342 VZTZVEJQLLWGFZ-UHFFFAOYSA-N 399.947 4.311 0 40 GIAB CN(C)[C@@H](CNC(=O)c1ccccc1C(F)(F)F)c1cn(C)c2ccccc12 23239910 BWTOYIDPQFNCOL-IBGZPJMESA-N 389.421 4.230 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC([C@@H](O)c2ccccc2)CC1 23384241 ZHCVPCJAFJMERL-FQEVSTJZSA-N 387.907 4.470 0 40 GIAB C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)NCCC1=CCCCC1 25212015 UOHRSVNDKDPIJG-OAHLLOKOSA-N 389.927 4.274 0 40 GIAB CCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2nc(C)no2)cc1 25895996 PFFYTCOWSSPDIF-UHFFFAOYSA-N 397.456 4.099 0 40 GIAB COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 26456902 DNWIIVAMQIUGGK-UHFFFAOYSA-N 383.451 4.278 0 40 GIAB Cc1cc(NC(=O)c2ccn(COc3ccccc3C)n2)n(C2CCCC2)n1 28243112 YMCREOQYDVEDJP-UHFFFAOYSA-N 379.464 4.100 0 40 GIAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(Br)o1 31984571 MPQWAYISHAWVDI-UHFFFAOYSA-N 398.278 4.011 0 40 GIAB Cc1cccc2c1NC(=O)[C@]21CC(O)=Nc2c1cnn2Cc1ccc(Cl)cc1 32094465 UXXLIJCDMWUNCG-OAQYLSRUSA-N 392.846 4.123 0 40 GIAB O=C(Cn1ccc2ccc(F)cc21)N1CCC(c2noc3cc(F)ccc23)CC1 32094852 YVGVBNLHEXHQJX-UHFFFAOYSA-N 395.409 4.467 0 40 GIAB O=C(c1ccc(NC[C@@H](c2ccccc2Cl)N2CCCC2)nc1)N1CCCC1 32829062 BORUXDPOJNFPQW-FQEVSTJZSA-N 398.938 4.220 0 40 GIAB Cc1cc([C@H]2CCCN2S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)on1 32932907 DCWYXWAZEHUSCY-CYBMUJFWSA-N 389.304 4.432 0 40 GIAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc3ncccc3c1)CC(O)=N2 36352885 JUTYMVSRPYMRQJ-AWEZNQCLSA-N 390.834 4.296 0 40 GIAB O=C(CCSc1ccc(Cl)cc1)NCc1ccccc1Cn1ccnc1 40023562 RLBBVHLLSAKFJG-UHFFFAOYSA-N 385.920 4.383 0 40 GIAB O=C(NCc1ccnc(-n2cccn2)c1)Nc1ccccc1Oc1ccccc1 40099105 XNLGDSWRNABCQF-UHFFFAOYSA-N 385.427 4.381 0 40 GIAB CCc1ccc(C(=O)CCC(=O)Nc2nc(CN3CCCCC3)cs2)cc1 40159934 QVXRMAYGGMRHKW-UHFFFAOYSA-N 385.533 4.293 0 40 GIAB COc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)c1OC 40267398 SLQOEQYHLCYDQW-CYBMUJFWSA-N 385.370 4.291 0 40 GIAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 44875340 VXOABRKFCJEXBN-QHCPKHFHSA-N 396.531 4.155 0 40 GIAB C[C@H](Sc1ccccc1)C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1 47715551 VKPMCJPZBJBJHU-HNNXBMFYSA-N 390.499 4.226 0 40 GIAB COCCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2F)cc1OC 48367155 ARJRRRBDTUAHSF-LBPRGKRZSA-N 381.831 4.004 0 40 GIAB CC(=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccc(Br)cc2)c1 48374581 KVDFGQMYVABYNP-SFHVURJKSA-N 387.277 4.385 0 40 GIAB Cc1nnc(NC(=O)c2ccc(OCc3nc(-c4ccco4)cs3)cc2)s1 49032353 ADPLLXUETCMNLR-UHFFFAOYSA-N 398.469 4.394 0 40 GIAB COc1ccccc1NC(=O)c1cc(O)c(OCc2ccccc2Cl)cn1 49551002 RJXUPBNTWWEKQD-UHFFFAOYSA-N 384.819 4.281 0 40 GIAB COC(=O)c1ccccc1NC(=O)CN[C@@H](C)c1ccc(Cl)c(Cl)c1 57315196 HEPQNPXZZGUDQZ-NSHDSACASA-N 381.259 4.069 0 40 GIAB O=C(NCc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cn2cccn2)o1 72264822 JUWPRFPQWVLFSC-UHFFFAOYSA-N 398.875 4.231 0 40 GIAB O=C(NCc1nc(-c2ccncc2)cs1)c1cnc(-c2ccccc2F)s1 78451805 OQLHQBBVKVLVSJ-UHFFFAOYSA-N 396.472 4.398 0 40 GIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1CNc1cc(-c2ccncc2)nn1C 84016869 BLRUTLPGQQCWQD-UHFFFAOYSA-N 396.857 4.381 0 40 GIAB O=S(=O)(c1cccc(NCc2cn3cc(Cl)ccc3n2)c1)C1CCCC1 84374603 WUBBJOIKYJORHK-UHFFFAOYSA-N 389.908 4.316 0 40 GIAB C[C@]1(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)CC1(Cl)Cl 95956479 CBVMSVKDXLSCBV-QGZVFWFLSA-N 396.343 4.495 0 40 GIAB CCOc1cc(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)ccc1OC 101014702 SDJSOUKXMZZUFB-OAHLLOKOSA-N 390.277 4.159 0 40 GIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COCc2cc(-c3ccc(F)cc3)on2)C1 101503029 GODKQIZZFLFZQP-PGRDOPGGSA-N 386.467 4.425 0 40 GIAB CCCCc1nnc(NC(=O)N2CCO[C@H](c3ccccc3Cl)C2)s1 103567265 ODIJGQOEJAFFJG-AWEZNQCLSA-N 380.901 4.140 0 40 GIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1C 216031400 LVJJQAUCHDNABO-UHFFFAOYSA-N 387.436 4.135 0 40 GIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 219334204 MUURRMYUSHRQLY-LJQANCHMSA-N 379.460 4.169 0 40 GIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(Br)cc1 224643351 XPYDXBDDXLXNAV-UHFFFAOYSA-N 387.321 4.365 0 40 GIAB COc1cc(C)c(S(=O)(=O)NCCCc2ccc(C)cc2)cc1C(C)C 225166171 IJQIUGNHBYECDQ-UHFFFAOYSA-N 375.534 4.347 0 40 GIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1nnc(-c2ccccc2)s1 225346494 BOKYKBNCLLPTPF-AWEZNQCLSA-N 379.485 4.490 0 40 GIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(Cc2ccc(F)cc2)CC1 225362417 ZJTINGILVRNLDT-UHFFFAOYSA-N 396.491 4.195 0 40 GIAB Cc1cc(NC(=S)NC2(c3cccnc3)CCCC2)ccc1N1CCCC1=O 225869620 NHCLOUSDQRGZJT-UHFFFAOYSA-N 394.544 4.273 0 40 GIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C)c1Cl 408985324 AOMXSNARDOUYGJ-GOSISDBHSA-N 399.878 4.426 0 40 GIAB COc1ccc(-c2nc3c(s2)[C@@H](NC(=O)Cc2ccc(F)cn2)CCC3)cc1 585083014 AKEXZCDVKYZKES-KRWDZBQOSA-N 397.475 4.089 0 40 GIAB C[C@@H](Oc1ccnc(NC(=O)c2ccn(C3CCOCC3)n2)c1)c1ccccc1 630019120 SHJDSWABPQFWPE-MRXNPFEDSA-N 392.459 4.022 0 40 GIAB O=C1NC[C@H](C(=O)O[C@H]2CCc3c(Cl)cc(Cl)cc32)c2ccccc21 1583983384 KFNSMCJTIXQTQI-RDJZCZTQSA-N 376.239 4.051 0 40 GIAB COc1ccc(S(=O)(=O)NCc2ccccc2Cl)c(Cl)c1Cl 639906 RJGIIBNRPONSGV-UHFFFAOYSA-N 380.680 4.134 0 40 GIAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2OC)sc2c1CCCC2 725106 LDUIGPRDKLNEJX-OUKQBFOZSA-N 385.485 4.464 0 40 GIAB CC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 816310 SZCHHDJCODCGSN-UHFFFAOYSA-N 384.229 4.410 0 40 GIAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(C)c2)c1C 872091 PCZBEPFFFKVTBQ-UHFFFAOYSA-N 398.440 4.249 0 40 GIAB CCSC(SCC)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1 1402463 IDWHNRJUGXEIQD-UHFFFAOYSA-N 376.956 4.278 0 40 GIAB CCCCOC(=O)c1ccc(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc1 2123201 DZIQGQXQKTZQTP-UHFFFAOYSA-N 393.439 4.415 0 40 GIAB COc1ccc2c(c1)c([C@@H](O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C 2294049 ZCXJDVQGWDEQDD-DEOSSOPVSA-N 392.543 4.483 0 40 GIAB CCCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cc(C)ccc3nc21 2374707 CZLDQSCDDHDXNB-UHFFFAOYSA-N 388.471 4.493 0 40 GIAB O=C(c1cccc(Br)c1)c1cccc(I)c1 2392532 BIMBTNYEGFSFDW-UHFFFAOYSA-N 387.014 4.285 0 40 GIAB O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccccc1 3202582 HHQYWEAZMXDORI-UHFFFAOYSA-N 377.352 4.128 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)s1 3293691 ZZYJOOHJYXGHGY-OCCSQVGLSA-N 376.551 4.377 0 40 GIAB CC[C@H](c1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1)N(C)C 3548028 LLTLQRVUHWQXOZ-LJQANCHMSA-N 394.544 4.314 0 40 GIAB COc1ccc2[nH]c(SCC(=O)NCCC34CC5CC(CC(C5)C3)C4)nc2c1 4126761 DBKFRYUITLSVIJ-UHFFFAOYSA-N 399.560 4.386 0 40 GIAB O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 4217239 IUJMSEPDMSMYFD-UHFFFAOYSA-N 393.468 4.009 0 40 GIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 4317835 QLHZSKPUKCTNCV-UHFFFAOYSA-N 375.815 4.496 0 40 GIAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccc(Cl)cc4)n3n2)c1 4374646 DLXXTHXSPQAAQE-UHFFFAOYSA-N 396.903 4.392 0 40 GIAB CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1 4571462 LKWGQLXEBZDIQR-HSZRJFAPSA-N 379.504 4.346 0 40 GIAB Cc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12 4585208 PRJZHLBLPISUTI-UHFFFAOYSA-N 387.414 4.452 0 40 GIAB C[C@@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)C(N)=O 4801591 FERSHHHJFCGVJG-SNVBAGLBSA-N 388.290 4.025 0 40 GIAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)C(C)C)c2ncnn21 4816931 AVKKDXVZLDBPJF-PMACEKPBSA-N 390.487 4.319 0 40 GIAB Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1Cc1cccs1 4823164 BDANEVRSEQGGDY-UHFFFAOYSA-N 393.468 4.131 0 40 GIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCC(C)CC2)cc1OC 4847694 ZLDIGDJIYQDJDF-OAQYLSRUSA-N 399.539 4.017 0 40 GIAB COc1ccc2nc(Cl)c(CNC[C@@H]3CCCO3)c(N3CCCCC3)c2c1 5017409 JBHPYWPYBQJJEV-INIZCTEOSA-N 389.927 4.156 0 40 GIAB Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21 5423684 JPKHYLDNTFXDFY-QHCPKHFHSA-N 393.414 4.043 0 40 GIAB Cc1oc2c(cc(NS(=O)(=O)c3ccccc3)c3ccccc32)c1C(=O)O 5516199 SYYUGSRXHAMVJC-UHFFFAOYSA-N 381.409 4.393 0 40 GIAB CSc1nnc2c3c4c(sc3nc(SC(C)C)n12)COC(C)(C)C4 5557423 GLKLQKQRTWZBIX-UHFFFAOYSA-N 380.564 4.413 0 40 GIAB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)N[C@H](C)CCc1ccccc1 6178705 NLHQHAVPPPGHDF-CVEARBPZSA-N 380.517 4.090 0 40 GIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)c1 6876301 IWIQHUKMRZONHI-UHFFFAOYSA-N 376.412 4.455 0 40 GIAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 7033054 MOYDWYDTZFBTQR-SNVBAGLBSA-N 398.242 4.195 0 40 GIAB CCC(C)(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7078294 WAVXMIRVPOBYOJ-UHFFFAOYSA-N 383.521 4.158 0 40 GIAB O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 7401024 BKACCKPXDBLXEL-AQTBWJFISA-N 391.818 4.223 0 40 GIAB COCc1c(C(=O)N(C)Cc2ccccc2N2CCCC2)oc2ccccc12 8339702 BHIIDDVTGYCIQE-UHFFFAOYSA-N 378.472 4.452 0 40 GIAB Cc1ccsc1CN(C[C@H]1CCCO1)C(=O)COc1ccc(Cl)cc1 8869393 VHBIWCFJCWMYEQ-QGZVFWFLSA-N 379.909 4.297 0 40 GIAB COc1ccc(Br)c(C(=O)NCCSCc2cccs2)c1 8924755 KTRDURWQQRVEOI-UHFFFAOYSA-N 386.336 4.182 0 40 GIAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3OC)ccc21 8958922 RYXNVDCPLMZILP-UHFFFAOYSA-N 382.460 4.109 0 40 GIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC)cc1OCC 9134211 CDLQKNHOWMMJMH-UHFFFAOYSA-N 382.460 4.035 0 40 GIAB O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCO3)N1c1ccc(F)c(F)c1 9423689 OEVXCDCMCKEBJC-FQEVSTJZSA-N 380.350 4.465 0 40 GIAB CCOc1ccccc1OCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1 9547471 XKEJDNFRCCGPHD-UHFFFAOYSA-N 397.471 4.164 0 40 GIAB C[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2C1 10437178 JACZWMZDRRXRTA-UONOGXRCSA-N 386.517 4.123 0 40 GIAB COc1ccc(C)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 10958302 PCWLHUCGHXQPBH-UHFFFAOYSA-N 375.350 4.460 0 40 GIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(Cl)cc1Cl 11127923 AVWSSOOLUVXSKV-NSHDSACASA-N 378.259 4.169 0 40 GIAB Cc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3)n2)s1 11514999 OHUVSNFTAFNPDG-UHFFFAOYSA-N 391.905 4.202 0 40 GIAB COc1cc(C(=O)NCc2ccc(C(=O)O)cc2)cc(Cl)c1OCC(C)C 12992859 ZUWCYWLEPLQYBW-UHFFFAOYSA-N 391.851 4.012 0 40 GIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2cccc(Cl)c2)c1C 13095294 CNPYRDLUANSENM-AWEZNQCLSA-N 376.884 4.165 0 40 GIAB CC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1cc(Cl)ccc1Cl 13572626 ZQOLQXAHIVPCPR-NSHDSACASA-N 382.276 4.169 0 40 GIAB O=c1n(Cc2ccccc2)c2sc3c(c2c2nc(-c4ccccc4)nn12)CCC3 13728077 IHDOHSSHVPZLBK-UHFFFAOYSA-N 398.491 4.310 0 40 GIAB COc1ccc(CC(=O)N[C@H]2CCSc3ccc(Cl)cc32)cc1OC 14198476 ZSMNJHZYIPGLDN-HNNXBMFYSA-N 377.893 4.253 0 40 GIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1 17077776 XKGXSPQJDSJKME-UHFFFAOYSA-N 380.469 4.459 0 40 GIAB Brc1ccc([C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)cc1 19363394 DCJMNODLUBWXRL-LEWJYISDSA-N 385.349 4.417 0 40 GIAB CCOc1ccccc1C(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1 19520079 BGJNEKOLHFBOMV-LJQANCHMSA-N 376.460 4.238 0 40 GIAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19558438 SYQRDHFNSCSUAD-LJQANCHMSA-N 394.450 4.102 0 40 GIAB CC(C)C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 19694531 VFRYYSKQGVVCNK-MRXNPFEDSA-N 386.927 4.225 0 40 GIAB O=C(CCc1ccc(Cl)cc1)Nc1cccc([C@H]2CCc3nncn3C2)c1 19699103 FDWUFGSMJCGLJP-KRWDZBQOSA-N 380.879 4.233 0 40 GIAB COc1c(CNc2ccc(CCc3nc4ccccc4n3C)cc2)c(C)nn1C 19715558 CKVCTKLTOXKZKM-UHFFFAOYSA-N 389.503 4.021 0 40 GIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1 19717866 MYBFSIAEFFADCG-NRFANRHFSA-N 390.487 4.139 0 40 GIAB O=C(O)Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 20152191 WFFHZNUQVYSAQM-UHFFFAOYSA-N 390.464 4.108 0 40 GIAB CCCN(Cc1ccccc1)C(=O)CCn1c(S)nnc1-c1cccs1 22745257 MELYCZWBRMYQOB-UHFFFAOYSA-N 386.546 4.124 0 40 GIAB Clc1cc(CNC[C@H](c2ccco2)N2CCCC2)cc2c1OCCCO2 26308090 OGUSALAZAXEFAM-QGZVFWFLSA-N 376.884 4.021 0 40 GIAB Cc1cc2oc(=O)cc(CN(CCC(N)=O)Cc3ccccc3)c2cc1C(C)C 27547469 HQUUAKFANSFASA-UHFFFAOYSA-N 392.499 4.102 0 40 GIAB Cc1cc(C)c(NC(=O)CSc2nc(CN(C)C)nc3ccccc23)c(C)c1 31619114 QWYUDSUDFNWYDS-UHFFFAOYSA-N 394.544 4.347 0 40 GIAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(F)cc1 35291892 UBXGQICGPOXIGT-IHWFROFDSA-N 395.478 4.482 0 40 GIAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)cc2)cs1 36760356 VTZFYEGOXCDVNC-IBGZPJMESA-N 381.432 4.389 0 40 GIAB COc1nn(C)cc1C(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1 38486242 CEPDUFDAZOAXNC-UHFFFAOYSA-N 389.289 4.173 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)CSc2ccc(OC)c(OC)c2)cc1 38753347 DHMJJBFDZUIKJV-CQSZACIVSA-N 375.490 4.072 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCCO[C@H](C)c1ccccc1 40025752 VUFRYSZRCLLYAC-WZONZLPQSA-N 392.499 4.235 0 40 GIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2[nH]c3ccccc3c2Cl)c(C)c1 40144852 SPVMVVDVXYOVQY-UHFFFAOYSA-N 383.879 4.457 0 40 GIAB CCOc1cccc(/C=C2\N=C(c3ccc(OC(F)F)c(OC)c3)OC2=O)c1 48333953 QAEFZLPFAVJPNH-GDNBJRDFSA-N 389.354 4.040 0 40 GIAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2)cc(OC)c1OC 49544138 QBJKGMUBRRZZTF-INIZCTEOSA-N 393.443 4.081 0 40 GIAB NC(=O)c1ccc(-c2nc(CSc3ccc4c(c3)OCCCO4)cs2)cc1 52888350 SKMWLTXFRDNWJX-UHFFFAOYSA-N 398.509 4.363 0 40 GIAB COc1ccc(CCC(=O)N2CCCC[C@@H]2c2nc3ccccc3n2C)cc1 54665697 BGHCXAJOTXPCKD-OAQYLSRUSA-N 377.488 4.268 0 40 GIAB CC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 57486620 JVPGONOEDTZBBZ-QGZVFWFLSA-N 382.439 4.135 0 40 GIAB COCCOc1ccc(NC(=O)N[C@H](c2ccccc2)c2cccs2)cn1 58406719 BFXFSIPAKZTVBN-LJQANCHMSA-N 383.473 4.079 0 40 GIAB O=C(NO[C@@H]1CCCCO1)c1ccccc1Oc1cccc(Br)c1 58420089 JHMUOBMFCWRCSI-QGZVFWFLSA-N 392.249 4.429 0 40 GIAB O=C(NCCCOCCc1ccccc1)NCCc1ccc(C(F)(F)F)cc1 59834840 UKQGOJYDPSJTRU-UHFFFAOYSA-N 394.437 4.197 0 40 GIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)NCC(F)(F)F 60392381 QFEMAUVLHKGGHL-CMDGGOBGSA-N 391.418 4.352 0 40 GIAB CCCc1cc(-c2nc(C)c(C(=O)N=c3[nH]c4ccccc4[nH]3)s2)ccn1 71288315 WJDMLRNAJZOBLY-UHFFFAOYSA-N 377.473 4.017 0 40 GIAB CCC(=O)C1(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)CCCCC1 71924162 AGHRSKCVANGFJA-UHFFFAOYSA-N 387.911 4.305 0 40 GIAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1 72358475 LHQAYNPFASAETE-QGZVFWFLSA-N 379.410 4.442 0 40 GIAB Cc1ccc(-c2cc(C[C@]3(C(=O)N(C)C)CCCN(C4CCCC4)C3)on2)cc1 72395916 CQOBESSRFWAXSW-XMMPIXPASA-N 395.547 4.306 0 40 GIAB COc1ccc2c(ccn2CCNC(=O)Cc2csc(-c3cccs3)n2)c1 72402324 MUFUCJFBVBTZCN-UHFFFAOYSA-N 397.525 4.194 0 40 GIAB COc1ccc(NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)c(C)c1 77200484 UOFGVEPGPQQMMB-UHFFFAOYSA-N 399.454 4.207 0 40 GIAB C[C@H](CC(=O)N1CC[C@H](OCc2ccccn2)C1)c1ccccc1C(F)(F)F 79110127 OQJXXLJKRYUCAV-WBVHZDCISA-N 392.421 4.412 0 40 GIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCO[C@H](c4ccccc4)C3)c2)n1 79464544 DVKTYAIRLSGIJM-NRFANRHFSA-N 388.471 4.051 0 40 GIAB CCOC(=O)c1cnn2ccc(NC(=O)C3(c4cccs4)CCCC3)cc12 90607208 WXGKAIWVQUJYFS-UHFFFAOYSA-N 383.473 4.023 0 40 GIAB CCOC(=O)c1c(N/C=C2/N=C(c3ccccc3)OC2=O)sc2c1CCCC2 95950737 PMPOTSPQMRVDHK-NTCAYCPXSA-N 396.468 4.061 0 40 GIAB O=C(Nc1cc(Cl)c(Cl)cn1)c1cnc2c(cnn2Cc2ccccc2)c1 95962653 YMMJITSDHIEGRW-UHFFFAOYSA-N 398.253 4.434 0 40 GIAB O=C(C[C@H]1CC2(CCN(Cc3cccs3)CC2)c2ccccc21)NC1CC1 96052970 GWRFNXXVIRTLJE-KRWDZBQOSA-N 380.557 4.438 0 40 GIAB CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=S)Nc2ccccc2)cc1 100857982 HOGJMKBPLOOWGV-SFHVURJKSA-N 383.542 4.318 0 40 GIAB C[C@]12C[C@@H](NC(=O)N1CCc1ccccc1)c1cc(Br)ccc1O2 101092207 MVDAMVYKBUMGJQ-APWZRJJASA-N 387.277 4.257 0 40 GIAB Cc1csc(C2=C(O)CN(CCC3CCN(Cc4ccccc4)CC3)C2=N)n1 102734877 PEBNGEHXRFEEDQ-UHFFFAOYSA-N 396.560 4.316 0 40 GIAB CN(C)[C@@H](C(=O)NC1(CN2CCCCC2)CCCCC1)c1ccc(Cl)cc1 141548948 LLVQIYBWAQBXMM-HXUWFJFHSA-N 391.987 4.248 0 40 GIAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCCC1 197590417 ZWMXWPGKHMZMAN-HSZRJFAPSA-N 392.543 4.408 0 40 GIAB O=C(CCc1cccc(OC(F)(F)F)c1)c1ccc(N2CCOCC2)cc1 199734160 XZOQQNOITRTCNA-UHFFFAOYSA-N 379.378 4.237 0 40 GIAB O=C(/C=C\c1ccccc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207014098 MORAVXATXQHWIB-JJEJIETFSA-N 379.485 4.293 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccccc1Cl 218850777 UDOBFQJJOZJKLD-INIZCTEOSA-N 375.852 4.146 0 40 GIAB COc1cccc(-c2noc(CNC(=O)c3ccccc3SC(C)C)n2)c1 219658709 ZXFCRMQKVNMRGM-UHFFFAOYSA-N 383.473 4.176 0 40 GIAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCCC1=CCCCC1 222824741 BMVOCBIQZCNSQM-INIZCTEOSA-N 376.928 4.474 0 40 GIAB COc1cc2c(cc1S(=O)(=O)N[C@H](C)c1ccc3c(c1)CCC3)CCCC2 223254549 KVAOOBGOQIGJQD-OAHLLOKOSA-N 385.529 4.102 0 40 GIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505297 ATMNTQKZVKBPQK-PMACEKPBSA-N 377.517 4.032 0 40 GIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224697967 XKUJZGVHBHLINP-FQEVSTJZSA-N 394.559 4.434 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225273165 KLZOQJYGZVKSGB-QFIPXVFZSA-N 398.522 4.319 0 40 GIAB O=C(NC[C@](O)(c1ccco1)c1cccs1)c1csc(-c2ccccc2)n1 225587036 OKLSCOPLVATDIY-FQEVSTJZSA-N 396.493 4.131 0 40 GIAB CSc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)C(C)C 225809146 QCONONNLKSIXLG-UHFFFAOYSA-N 398.594 4.394 0 40 GIAB Cc1cccc2cc(C(=O)Nc3ccc(Br)cc3F)c(=O)oc12 226034783 FOFSTCKUHRCWRM-UHFFFAOYSA-N 376.181 4.255 0 40 GIAB COc1cccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F 257277755 NZFMCUXCBQLRHV-FQVLQTIRSA-N 397.462 4.458 0 40 GIAB O=S1(=O)c2ccc(-c3ccsc3)cc2[C@@H]2CN(Cc3ccsc3)C[C@@H]21 306141340 VSQWMVTZFPJMOA-HKUYNNGSSA-N 387.551 4.232 0 40 GIAB O=C(C[C@H](n1cccn1)C(F)(F)F)N1CCN(C2CC2)c2ccc(Cl)cc21 622847538 ZACOCURPUDLWKK-INIZCTEOSA-N 398.816 4.046 0 40 GIAB COC(=O)[C@@H](NC(=O)c1[nH]ccc1-c1ccccc1)c1ccc(Cl)c(F)c1 1636540940 OSQRRMPPBLPPNO-KRWDZBQOSA-N 386.810 4.118 0 40 GIAB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 678428 ZOLUQOJVDNFGRV-GLSWWRQESA-N 395.458 4.482 0 40 GIAB C[C@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccccc3)c2c1=O 954352 FOTZKEZMRIUKAN-OAHLLOKOSA-N 390.464 4.429 0 40 GIAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2cc1C 1221549 FXHLGAVNHSTDHW-UHFFFAOYSA-N 380.469 4.369 0 40 GIAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)C1CC1 1333822 KTZNWEXPSJGZBC-OAQYLSRUSA-N 382.529 4.082 0 40 GIAB Cc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1 1363168 YGJHPNPALYHQTP-OAHLLOKOSA-N 383.398 4.343 0 40 GIAB COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 1379832 JQBFXJYOXMQKOB-GOSISDBHSA-N 387.867 4.292 0 40 GIAB O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 1786140 KYUYBQUPXZCMAC-UHFFFAOYSA-N 381.646 4.425 0 40 GIAB COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(F)cc1 2410624 PQNBYCABHFNLBR-UNWVZKJWSA-N 383.463 4.343 0 40 GIAB CCc1ccc2c(CSc3nncn3-c3ccccc3OC)cc(=O)oc2c1 3302655 WKBVHSAIXVMULG-UHFFFAOYSA-N 393.468 4.237 0 40 GIAB CCOc1ccccc1-n1c(SC[C@@H]2CCCCO2)nc2ccccc2c1=O 3542811 IQIAYDZEJNUNMA-INIZCTEOSA-N 396.512 4.446 0 40 GIAB O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2 4301878 ORZUIMGMXAQGPX-OIBXWCBGSA-N 383.463 4.423 0 40 GIAB CN(C)CCCN(C(=O)Cc1ccccc1)c1nc2ccc(Cl)cc2s1 4359658 HFJFOUDLSCQPJJ-UHFFFAOYSA-N 387.936 4.477 0 40 GIAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 4677236 KSKWXBPBZKHIQS-XSXQVXRUSA-N 386.561 4.437 0 40 GIAB O=C1N/C(=C/c2ccc(Cl)s2)C(=O)N1Cc1ccc(Br)cc1 4699428 PUMWQVJJHZQBDJ-KPKJPENVSA-N 397.681 4.257 0 40 GIAB Cc1ccc(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 4699609 LVZLPCPJJJGATI-UHFFFAOYSA-N 380.469 4.249 0 40 GIAB C[C@@H]1Cc2cc(-c3csc(NC(=O)c4ccco4)n3)ccc2N1C(=O)C1CC1 4893550 GQESTTMQNOCEBG-GFCCVEGCSA-N 393.468 4.343 0 40 GIAB CC(C)CNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 5825528 DBDMFCKMPZTSEZ-UHFFFAOYSA-N 387.439 4.498 0 40 GIAB biogenic Cc1cc2ccccc2n1CC(=O)Nc1ccc(I)cc1 6255684 HNHJCDAYJJYAAP-UHFFFAOYSA-N 390.224 4.193 0 40 GIAB COC(=O)c1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 6352229 MEHZGDBJQOSKHA-UHFFFAOYSA-N 391.423 4.070 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2cccc(O)c2)cc1 6679332 RQUICTHKSDNAPA-YJYMSZOUSA-N 395.484 4.058 0 40 GIAB COC(=O)c1cn(CC(=O)OCc2c(Cl)cccc2Cl)c2ccccc12 6831086 PDCAQWBWIADGPV-UHFFFAOYSA-N 392.238 4.478 0 40 GIAB COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)[nH]2)C(=O)O)cc1 7603274 UXZFIDKGOWHNBJ-GDNBJRDFSA-N 387.848 4.352 0 40 GIAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)O)o1 7603755 VASWIKXDFWDYRV-YVLHZVERSA-N 386.404 4.314 0 40 GIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN=C2Sc2ccccc2F)cc1 7871152 CXPGHTDQHXEMHC-UHFFFAOYSA-N 392.521 4.276 0 40 GIAB Cc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)c(C)c1C 7939760 RHKBVDHSNBYNKW-UHFFFAOYSA-N 376.250 4.170 0 40 GIAB C[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 7980997 ZLGSCTFDHCMOTE-LLVKDONJSA-N 382.243 4.021 0 40 GIAB O=C(NCc1ccccc1)c1cccc(OCc2nc(-c3ccccc3)no2)c1 8121427 YVLQBOXGVDKIFB-UHFFFAOYSA-N 385.423 4.246 0 40 GIAB Cc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 8336030 NBXBGHZYXBGERI-AWEZNQCLSA-N 387.277 4.058 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc(Cl)c2ccccc12 8754481 UHQSSXDABKBPPH-UHFFFAOYSA-N 398.846 4.478 0 40 GIAB Fc1ccc(NC2=NN=C(c3ccc4c(c3)OCCCO4)CS2)c(F)c1 9155501 IBAUSQOPTKPOBR-UHFFFAOYSA-N 375.400 4.045 0 40 GIAB Cc1ccc2nc(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)sc2c1 9206270 YKCQSRMMMQFYPN-UHFFFAOYSA-N 396.859 4.056 0 40 GIAB Cc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1 9708249 REGDENNKHIXUEJ-HXUWFJFHSA-N 398.553 4.139 0 40 GIAB COc1ccc([C@H]2CC(=O)c3c(C)nn(-c4ccccc4F)c3C2)c(OC)c1 10156812 CKLFZNKCLJYLBS-CQSZACIVSA-N 380.419 4.250 0 40 GIAB Cc1cc(NC(=O)[C@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)on1 11001672 NCFCBIKSWYSKNH-LQELWAHVSA-N 388.470 4.217 0 40 GIAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](c2nnc3ccccn23)C1 11008963 XMUJBPDAGWLNDN-GFCCVEGCSA-N 390.274 4.448 0 40 GIAB C[C@@H](CC(=O)N1[C@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2)n1nnc2ccccc21 12181192 HLUZQYMCHWQOSW-SHFXZJCHSA-N 392.478 4.459 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)o2)cc1Cl 12249399 BBHNAEXOOVZYEW-UHFFFAOYSA-N 389.864 4.341 0 40 GIAB Cc1nc2cc(N[C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)ccc2o1 12555611 CBXBCRFOMQFLHL-MRXNPFEDSA-N 377.488 4.418 0 40 GIAB O=C(CCCc1nc2ccccc2s1)N[C@H]1CCN(Cc2ccccc2)C1 12758713 CMGDECAFXCGSLA-SFHVURJKSA-N 379.529 4.010 0 40 GIAB Cc1sc2nc(-c3cccnc3)nc(Oc3ccc(C(N)=O)cc3)c2c1C 12799819 INBMOBKFOQGYHL-UHFFFAOYSA-N 376.441 4.261 0 40 GIAB Cc1ccc(-c2noc(CCCSc3nnnn3C3CCCC3)n2)cc1F 12874028 JUBFFIOYOBZUDA-UHFFFAOYSA-N 388.472 4.011 0 40 GIAB CCc1nc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)sc2n1 12877826 OZWUOOXXEMMCLI-UHFFFAOYSA-N 383.473 4.284 0 40 GIAB Cc1ccc(OCc2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)o2)cc1 12915395 NYVAXHOGWYVOFW-LJQANCHMSA-N 393.439 4.079 0 40 GIAB O=C(NCC1(c2ccccc2)CCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12929578 OABCPPRMDKLAHL-IBGZPJMESA-N 391.515 4.169 0 40 GIAB Cc1cc2occ(CC(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c2cc1C 12934434 BRRLUMVHMRUBMY-KRWDZBQOSA-N 388.471 4.392 0 40 GIAB CN(Cc1cccs1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 12972002 ULVUGEZWVAZESY-UHFFFAOYSA-N 398.488 4.469 0 40 GIAB O=C1O[C@@H](C(=O)Nc2nc(-c3ccccc3Cl)cs2)Cc2ccccc21 12979944 IVIQNPIVZYWXJX-MRXNPFEDSA-N 384.844 4.184 0 40 GIAB Cc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 13213348 WYAVRVPAZZYDDL-DHIUTWEWSA-N 393.450 4.194 0 40 GIAB O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 13346001 NTXUITMAUQEERB-NTCAYCPXSA-N 379.437 4.252 0 40 GIAB COc1cccc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)c1 14084073 BQQCCQMAEVGPBG-UHFFFAOYSA-N 391.349 4.335 0 40 GIAB O=C(c1ccccc1)C1CCN(C(=O)CCc2nc3ccccc3s2)CC1 14245936 ZVKIZIFLWHMHGT-UHFFFAOYSA-N 378.497 4.350 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCCCC2)o1 15860165 GEOYMXYJANOIME-QGZVFWFLSA-N 391.309 4.308 0 40 GIAB O=C1CCCC[C@]2(CN(Cc3cccc(F)c3F)C[C@H]2c2ccccc2F)N1 19368226 QTPVHDLMUQKHQP-HTAPYJJXSA-N 388.433 4.132 0 40 GIAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)C4CCCCC4)sc3C)cc21 19796512 CHIIODMHLITWCC-UHFFFAOYSA-N 399.516 4.383 0 40 GIAB CN(C)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O 20265995 QARTUNYDZGXNEY-UDWIEESQSA-N 391.496 4.245 0 40 GIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 20494997 IAADMKJVPXCSEJ-UHFFFAOYSA-N 384.501 4.052 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@]21C(=O)Nc2cccc(Cl)c21 20727444 JWHVTUREXKYIHZ-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB COc1ccc(C)cc1CCNC(=O)c1sc2nc(C3CC3)nc(C)c2c1C 22894944 APAIHDQGWDVDJI-UHFFFAOYSA-N 395.528 4.475 0 40 GIAB O=C(c1cccs1)N1CCN(Cc2ccccc2Oc2ccccc2)CC1 23865057 VLQBOABALGCWRG-UHFFFAOYSA-N 378.497 4.498 0 40 GIAB Cc1cc(NC(=O)Cc2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 28220036 GWWZDUFZTSTYPE-UHFFFAOYSA-N 388.240 4.264 0 40 GIAB Cc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)sc1CC(N)=O 31620418 UBQLPGGNWUOTLD-UHFFFAOYSA-N 398.509 4.247 0 40 GIAB Cc1nn(-c2ccc(O)nn2)c2c1[C@@H](c1c(Cl)cccc1Cl)CC(O)=N2 31819834 XXGOHZAUNLILBT-VIFPVBQESA-N 390.230 4.107 0 40 GIAB COc1ccc(CN(C)C(=O)c2cc(C3CC3)nc3ccccc23)cc1OC 32719108 LHASOOQLAPZAEG-UHFFFAOYSA-N 376.456 4.402 0 40 GIAB C[C@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1Cl 32795628 MIRVOCYEDCIONM-HNNXBMFYSA-N 385.895 4.023 0 40 GIAB C=C(CC/C=C(\C)COC(=O)C(C)C)[C@@H]1CC=C(COC(=O)C(C)C)[C@H](O)C1 36374721 PVEJIBZYSNBFSO-XFMWEAPDSA-N 392.536 4.365 0 40 GIAB biogenic,in-vitro Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(Cc2ccccc2Cl)n1 36611594 XZLDUNPKETWTNZ-UHFFFAOYSA-N 380.883 4.003 0 40 GIAB Cc1cccc(-n2nc(-c3cnn(C)c3C)c(Cl)c2-c2cnn(C)c2C)c1 36611639 BUQMHPMKLRBLRO-UHFFFAOYSA-N 380.883 4.252 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1 40059990 MROWKXRNYALGBN-OPAMFIHVSA-N 378.472 4.104 0 40 GIAB O=C(CCOc1ccccc1-c1ccccc1)N1CCN(c2ccccc2)CC1 40082022 IXGRWSORYYJTQK-UHFFFAOYSA-N 386.495 4.471 0 40 GIAB C[C@@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)c2cccs2)cc1 40112657 POOGWYOOIQJIKC-QGZVFWFLSA-N 399.560 4.385 0 40 GIAB C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)Nc2nnc(C3CC3)s2)C1 40119126 CAZKFHAMSCAPJM-GASCZTMLSA-N 399.564 4.215 0 40 GIAB COCCCC(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 40132457 QCTRJHMDKWGIKV-SFHVURJKSA-N 391.393 4.214 0 40 GIAB COCc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccc(Cl)cc1 40397738 MMXYOUYTEZJWMZ-UHFFFAOYSA-N 382.851 4.092 0 40 GIAB Cc1ccc(C)c(OCCCOc2ccc(/C=C3/SC(=N)NC3=O)cc2)c1 41077982 DVNPUKXVUNROFW-CPNJWEJPSA-N 382.485 4.290 0 40 GIAB COc1ccccc1CNC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2n1C 48361584 UGAXWIWPYFIMBS-GFCCVEGCSA-N 389.908 4.032 0 40 GIAB COc1cccc(-c2noc(Cc3nnc(-c4ccc(C)c(C)c4)o3)n2)c1OC 49405325 IHPQPDYXKCMJDA-UHFFFAOYSA-N 392.415 4.011 0 40 GIAB FC(F)(F)c1ccnc(Sc2nnc(COc3ccc(Cl)cc3)o2)n1 51590829 FVZLLWHAXHLIJZ-UHFFFAOYSA-N 388.758 4.262 0 40 GIAB Cc1noc([C@H]2CCCN(C(=O)c3ccc(C4SCCCS4)cc3)C2)n1 54663175 PJMLUUPHUDCQGX-INIZCTEOSA-N 389.546 4.267 0 40 GIAB Cc1cc(CSc2ccccc2C(=O)NCc2nc3ccccc3[nH]2)on1 55550712 INAKSBKNOVLEEX-UHFFFAOYSA-N 378.457 4.082 0 40 GIAB c1cncc(-c2nc(N3CCN(Cc4cccs4)CC3)c3ccccc3n2)c1 58171343 JXZKIBTUWUCTHR-UHFFFAOYSA-N 387.512 4.076 0 40 GIAB O=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCc2ccccc21 58407207 IKXYXMFXVUXFPI-LJQANCHMSA-N 392.904 4.494 0 40 GIAB CCCO[C@H]1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)C1 58439930 HRBVDKNBGCYIMZ-KRWDZBQOSA-N 395.425 4.231 0 40 GIAB COc1cc2c(cc1OC)CN(C(=O)CCn1ccc3ccc(Cl)cc31)CC2 62001593 PGXWSDLGNXIZTD-UHFFFAOYSA-N 398.890 4.287 0 40 GIAB biogenic O=C(NC[C@@H](c1ccco1)N1CCCC1)N[C@H](c1ccccc1)C(F)(F)F 69417676 VHQRCIKTLLEJIN-DOTOQJQBSA-N 381.398 4.019 0 40 GIAB Cc1cc(NC(=O)[C@@H](C)[S@@](=O)Cc2c(C)cc(C(C)(C)C)cc2C)no1 69818188 TZDQUDCQTRWIPD-PVPMGCCUSA-N 376.522 4.173 0 40 GIAB CC(C)CNC(=O)N1CCC[C@@H](C(=O)N(Cc2ccsc2)c2ccccc2)C1 72294652 DVANHGRGHWKTAG-LJQANCHMSA-N 399.560 4.359 0 40 GIAB O=C(/C=C/c1ccco1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77197894 HTMXVLUKIJVTBF-HBWSCVEGSA-N 383.448 4.357 0 40 GIAB Cc1cc(F)ccc1N1CCC[C@@H](N2CCC(Sc3ccccn3)CC2)C1=O 78970553 ZFLLKCNDHPEEPQ-HXUWFJFHSA-N 399.535 4.281 0 40 GIAB Cc1nc(-c2ccco2)sc1CNC(=O)COc1cccc(C(F)(F)F)c1 90593395 KTANYFGOTPFEAL-UHFFFAOYSA-N 396.390 4.426 0 40 GIAB O=C(Nc1cc(F)c(F)c(F)c1)N1CCC[C@@H](n2nccc2C(F)(F)F)C1 95466241 BZOWFNNFCFRABO-SNVBAGLBSA-N 392.303 4.188 0 40 GIAB C[C@H](C(=O)Nc1ccc2c(c1)ncn2C)c1ccc(C[C@H]2CCCC2=O)cc1 95478173 FDIRUUNEIZHDEJ-MAUKXSAKSA-N 375.472 4.227 0 40 GIAB Clc1ccccc1Cn1cc(CNCc2cc[nH]n2)c(-c2ccccc2)n1 95961914 JTFAJYQCWYRSCB-UHFFFAOYSA-N 377.879 4.265 0 40 GIAB O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 96850672 PMKDWXGVMPEMQB-QGOAFFKASA-N 390.420 4.416 0 40 GIAB COC(=O)[C@@H](NC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)C(C)C 100845890 NNHQQXAVCMJLBI-WBJPEYBSSA-N 383.532 4.147 0 40 GIAB Cc1ccc(Cn2cccc/c2=N\C(=O)c2cnc(-c3ccccc3)nc2)cc1 103881937 WFDUGBNNMSQGII-HPNDGRJYSA-N 380.451 4.043 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N1CCS[C@H](c2ccccc2F)CC1 219100669 NKVOOIRTJQJSLJ-IBGZPJMESA-N 383.444 4.253 0 40 GIAB COc1ccc(/C=C/C(=O)N2CCS[C@@H](c3cccs3)CC2)cc1OC 219483139 MFGAISGEQVMVQM-ZLQZBKBYSA-N 389.542 4.485 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 222673730 QJGZVSSWECFWTF-CQSZACIVSA-N 393.314 4.008 0 40 GIAB C[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccc2c(c1)CCC2 223201663 WOECLCAEAAASNW-CYBMUJFWSA-N 394.334 4.118 0 40 GIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccc(OC)cc1 223442409 UZPSHGPWRXWAGS-SFTDATJTSA-N 392.528 4.084 0 40 GIAB CCSc1nnc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)s1 223958639 GAFKJJVJVQISID-UHFFFAOYSA-N 396.969 4.154 0 40 GIAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccccc3Cl)CC2)c1 224528421 SIPCMDFJWNIIDT-UHFFFAOYSA-N 386.923 4.056 0 40 GIAB CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224812929 RMKJINVEAHYFTG-UHFFFAOYSA-N 390.288 4.226 0 40 GIAB CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224840865 NNQMBCPHAZJUPN-QHCPKHFHSA-N 380.532 4.455 0 40 GIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225093261 HUVYYAIETQMQEA-JOCHJYFZSA-N 380.532 4.180 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225247160 OLQNARZWBJLGCX-RBUKOAKNSA-N 398.522 4.317 0 40 GIAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@H](C)C(=O)NC(C)C 225477562 LZAKIRHIHGSKNT-LJQANCHMSA-N 398.572 4.170 0 40 GIAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCCN2CCCC[C@@H]2C)cc1 225730444 JKMRKYSZZNCFFN-PGRDOPGGSA-N 376.541 4.474 0 40 GIAB CCOc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 225772192 TZXSGGILMAEIOU-UHFFFAOYSA-N 399.560 4.045 0 40 GIAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3ccco3)CCCC2)c1 225862040 GMZBQIGUPCTHQC-UHFFFAOYSA-N 378.881 4.476 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)cc1NS(=O)(=O)c1ccc(Cl)cc1 226353188 FAEOAGZCSBAZIZ-UHFFFAOYSA-N 391.832 4.407 0 40 GIAB CCc1onc(C)c1-c1cccc(C2CCN(C(=O)c3c(C)noc3C)CC2)n1 257283865 PAEXDPQEBWFIQC-UHFFFAOYSA-N 394.475 4.232 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCCCC1 408597308 UVMPNYZBADNUKH-UHFFFAOYSA-N 391.468 4.034 0 40 GIAB O=C(Sc1nnc(COc2ccccc2)o1)c1ccccc1Br 408625290 XGYHUIBWNCSYGA-UHFFFAOYSA-N 391.246 4.344 0 40 GIAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408674020 XDKGJVXZTACSSA-LVNJIZSUSA-N 388.467 4.091 0 40 GIAB COc1ccc(-c2oc3cc(C)oc(=O)c3c2-c2c(O)cc(C)oc2=O)cc1 524729919 OJHUVMIAPZANID-UHFFFAOYSA-N 380.352 4.004 0 40 GIAB biogenic O=C1C[C@@H](c2cccc(NC(=O)N[C@@H]3C[C@H]3c3ccc4ccccc4c3)c2)CN1 572226403 RLVZTOMEWFPPGC-BAGYTPMASA-N 385.467 4.121 0 40 GIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC[C@@H](CCO)c1ccsc1 575607757 OOIQVJVYVANKDH-AWEZNQCLSA-N 381.925 4.231 0 40 GIAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)Cc1c[nH]c2ccccc12 585177714 YBLWRHHOPOKWBO-UHFFFAOYSA-N 397.438 4.067 0 40 GIAB Cc1cccc(CC(=O)N2Cc3cccc(C)c3NCC[C@H]3CC[C@@H](C2)N3C)c1 643574420 WLRAGHOZROPWKF-PKTZIBPZSA-N 391.559 4.153 0 40 GIAB C[C@H]1C[C@H]1c1noc(CC2CCN(c3ccnc(-c4ccccc4)n3)CC2)n1 651425722 VBZOXAFKHSCBEE-MAUKXSAKSA-N 375.476 4.109 0 40 GIAB C[C@]1(CNC(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)CC1(F)F 666354946 QTZPBLMHDKBZSA-HXUWFJFHSA-N 397.429 4.160 0 40 GIAB Cn1cc(CNc2ccc3c(c2)CCCC(=O)N3)c(-c2cc(F)ccc2F)n1 1656734359 FMJSOVAHFORPCS-UHFFFAOYSA-N 382.414 4.252 0 40 GIAB CN(CC1CCN(c2cc(C3CC3)ncn2)CC1)c1cc(C(F)(F)F)ccn1 1889120615 KFIMVELPWKDJGQ-UHFFFAOYSA-N 391.441 4.121 0 40 GIAB COc1ccc(-c2nn3c(-c4cnn(-c5ccccc5)c4C)nnc3s2)cc1 632860 QMPGCGVLEYIDFD-UHFFFAOYSA-N 388.456 4.023 0 40 GIAB Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1 650646 AGQFUEOEINTQLC-IRXDYDNUSA-N 386.402 4.078 0 40 GIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cc(Cl)ccn1 706019 MQWAMUNDXRXHJG-TZWRJOPASA-N 386.838 4.132 0 40 GIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCC(C)CC3)n12 929768 HEGDZYVKTAKRDE-UHFFFAOYSA-N 382.533 4.158 0 40 GIAB O=C1OCC2=C1[C@H](c1ccsc1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1429539 FCJOWKLBVZQZIH-ZDUSSCGKSA-N 379.359 4.098 0 40 GIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)c(C)c1 2228935 IMONMMXNLRSJHN-UHFFFAOYSA-N 386.908 4.483 0 40 GIAB Cc1cccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)c1C 2627836 AIHJAWSXGBHZBN-UHFFFAOYSA-N 386.923 4.463 0 40 GIAB C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1 3117755 KBCZXUUQDKTPGE-QFBILLFUSA-N 384.476 4.124 0 40 GIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Nc1ccccc1 3271760 WEQLLGCKSLZXNA-UHFFFAOYSA-N 386.451 4.172 0 40 GIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1Cc1ccccc1 3332794 YHQDETMKYGKVQL-UHFFFAOYSA-N 379.481 4.080 0 40 GIAB CCOc1ccc(OCCSc2nnc(-c3cccc(OC)c3)n2C)cc1 3355421 FLDPDDUSYZAORA-UHFFFAOYSA-N 385.489 4.061 0 40 GIAB CCOc1ccc(NC(=O)CNc2cccc(Br)c2)cc1OCC 3413329 SFQZPPYIONSDNQ-UHFFFAOYSA-N 393.281 4.297 0 40 GIAB COc1ccc(OC)c(-c2c(C)c3cc(OC(=O)C4CC4)ccc3oc2=O)c1 4084917 VWWQRWWBVXUEKI-UHFFFAOYSA-N 380.396 4.101 0 40 GIAB biogenic Cc1csc(SCc2cc(=O)c(OC(=O)c3cccc(F)c3)co2)n1 4518827 CRHWAXCIQZHNDM-UHFFFAOYSA-N 377.418 4.055 0 40 GIAB COc1ccccc1C(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)OCC(C)C 4526198 XJPADDDNGIDWQU-PDGQHHTCSA-N 387.863 4.319 0 40 GIAB CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1 4616445 AHESEFHABVIULV-UHFFFAOYSA-N 395.503 4.309 0 40 GIAB Cc1ccc(CN(Cc2cc3cc(C)ccc3n3nnnc23)C(=O)C2CCC2)cc1 4879047 MZHQWQXSSWXPKB-UHFFFAOYSA-N 399.498 4.223 0 40 GIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 5134045 MHDRRHSBZYUWNA-UHFFFAOYSA-N 397.452 4.297 0 40 GIAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1cccc(F)c1 5163891 WBMRCZDDGIOYSR-WPYKKVEZSA-N 383.463 4.343 0 40 GIAB COC(=O)c1cc(-c2ccccc2)nn1-c1nc(-c2ccc(OC)cc2)cs1 5243688 AXFNTOSRALAWPG-UHFFFAOYSA-N 391.452 4.458 0 40 GIAB C[C@@H](NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)c1ccccc1 6108978 RIIGWYVMOLXRRV-GFCCVEGCSA-N 398.557 4.122 0 40 GIAB CC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 6351464 VZUDKXGJBNIZHD-UHFFFAOYSA-N 389.407 4.477 0 40 GIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccccc2C)n1 6464167 IMKLIJVYEBJHNY-UHFFFAOYSA-N 388.880 4.173 0 40 GIAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c1 6552665 NRWDFESZDSXCET-LBPRGKRZSA-N 399.541 4.149 0 40 GIAB COc1cc2ccccc2cc1C(=O)N1CCCN(C)c2nc3ccccc3nc21 7003970 XJHUMUHZHHCNGN-UHFFFAOYSA-N 398.466 4.278 0 40 GIAB C[C@H]1CCc2c(sc3ncn(CC(=O)C45CC6CC(CC(C6)C4)C5)c(=O)c23)C1 7378019 LXLVTNIWZJORBN-HDDXYUSQSA-N 396.556 4.368 0 40 GIAB CCOc1ccccc1NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 7404851 OLCRDODEDGCSGV-UHFFFAOYSA-N 384.457 4.478 0 40 GIAB Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 8016193 DSMDYVQFCBNYQH-UHFFFAOYSA-N 384.907 4.269 0 40 GIAB CCCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 8306775 LNTUVPYUBOYONX-KRWDZBQOSA-N 382.460 4.111 0 40 GIAB Cc1cccc(N2CCN(C(=O)NCCCn3ccc4ccccc43)CC2)c1C 8394905 FBMXEYHPHOUBTA-UHFFFAOYSA-N 390.531 4.180 0 40 GIAB COc1ccccc1O[C@@H](C)C(=O)N1CCC(c2nc3ccccc3s2)CC1 8586611 OHLRZAHTOJWEAH-HNNXBMFYSA-N 396.512 4.478 0 40 GIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCC(C)CC2)n1C1CC1 8734143 XSCQCEZNQXLQAP-INIZCTEOSA-N 399.564 4.277 0 40 GIAB CCc1nc2sc(C(=O)NCCc3c[nH]c4ccccc34)c(N)c2cc1C 8748692 GDQSFOHNXSHCLP-UHFFFAOYSA-N 378.501 4.203 0 40 GIAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1cccc(F)c1 9028565 GDUPOUXPXDQGSG-UHFFFAOYSA-N 377.371 4.080 0 40 GIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(C)CCc3ccccn3)cc12 9155240 XSCVICRBHYSSAK-UHFFFAOYSA-N 390.512 4.164 0 40 GIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c1 9164676 BBHDVGJGUPROQL-UHFFFAOYSA-N 396.487 4.281 0 40 GIAB COc1ccc(CCN(C)[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 10213283 YEDDRVPOXHSIOX-QGZVFWFLSA-N 384.520 4.329 0 40 GIAB COc1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10330020 YRJHAELVZDYRHW-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB O=C(CSc1ccc2c(c1)CCC2)N[C@@H](Cc1ncc[nH]1)c1ccccc1 10644185 OHFVYLZGAQOROR-FQEVSTJZSA-N 377.513 4.091 0 40 GIAB CCC(CC)(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)C(=O)O 10822603 CGUXOWDTYDEUGY-UHFFFAOYSA-N 386.423 4.298 0 40 GIAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@@H](O)c3ccccc3)CC1)O2 12293347 GKHFHKBFACPTQC-WOJBJXKFSA-N 387.907 4.033 0 40 GIAB CCc1ccc([C@H](NC(=O)C2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1 12763879 PHOWAHWVPFKGCH-OAQYLSRUSA-N 382.504 4.208 0 40 GIAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 13684485 DRRHTGFPQZWSGK-UHFFFAOYSA-N 392.455 4.351 0 40 GIAB COc1ccc([C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 14220388 UGVCRYSIKVNQCC-JTQLQIEISA-N 390.288 4.050 0 40 GIAB O=C(COc1ccccc1C(=O)N1CCc2ccccc21)Nc1ccccc1F 14909394 CYWJAUJTVFHKAS-UHFFFAOYSA-N 390.414 4.046 0 40 GIAB CCCc1ccc([C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 15335088 BDXAZMSIXUBEBB-NRFANRHFSA-N 388.533 4.273 0 40 GIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2C)c1 16503718 UZWLRSMOSZLSKR-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CCCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 16740597 UHYYWCDYNUJLJO-UHFFFAOYSA-N 381.476 4.174 0 40 GIAB CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 17282270 XEFQRGKUCOMYSC-ALRWSWPCSA-N 388.548 4.399 0 40 GIAB biogenic,in-vitro Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3nc4ccccc4n3C(C)C)C[C@H]21 19237760 PIVXRVSZRAUHBD-GLDPYIMESA-N 390.531 4.050 0 40 GIAB CCN(CC)[C@H](C(=O)N1CCC[C@@H](c2cc3cccnc3[nH]2)C1)c1ccccc1 19526307 GRPBCSADALTMPN-IRLDBZIGSA-N 390.531 4.352 0 40 GIAB Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)c(C)s2)c1 19796598 QJTOKACOGKXEER-GFCCVEGCSA-N 393.468 4.399 0 40 GIAB CC(C)(Br)C(=O)Nc1nc2ccc(Br)cc2s1 20133166 QLIROMGYUHVQJW-UHFFFAOYSA-N 378.089 4.171 0 40 GIAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)Nc2ccc(Cl)cc21 20745397 KTGMXQZQRUGDDA-FQEVSTJZSA-N 378.819 4.064 0 40 GIAB Cc1ccc(-c2cnc(CCC(=O)OCc3nc(-c4cccs4)no3)o2)cc1 21585155 JJLJHTURTIHMLG-UHFFFAOYSA-N 395.440 4.438 0 40 GIAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)Nc1ncccc1O 22475556 LFPLGDLDJPHFSD-UHFFFAOYSA-N 379.363 4.111 0 40 GIAB Cc1ccsc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23001929 WVSZMSVGRWTIRU-UHFFFAOYSA-N 389.830 4.086 0 40 GIAB COc1cccc(NC(=O)Nc2ccc(-n3cc(Br)cn3)cc2)c1 27918096 XZCPEZWCJQOWIP-UHFFFAOYSA-N 387.237 4.287 0 40 GIAB Cc1ccc(-c2nc(CCNC(=O)[C@H](C)Oc3ccccc3F)cs2)cc1 27990249 XQQAJUZGBFKYGU-HNNXBMFYSA-N 384.476 4.384 0 40 GIAB CCN(C(=O)CSc1ccc2c(c1)OCCO2)[C@@H](C)c1cccc(OC)c1 32800910 ICIYRILUZYAIPM-HNNXBMFYSA-N 387.501 4.168 0 40 GIAB Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(-n3cc[nH]c3=S)cc2)c1 32937163 BCNQYXLASMSTCU-UHFFFAOYSA-N 381.501 4.303 0 40 GIAB O=C(Nc1cnn(Cc2ccccc2F)c1)[C@@H](c1ccccc1)N1CCCCC1 35322710 CYWRYDDWRQZQPC-JOCHJYFZSA-N 392.478 4.236 0 40 GIAB O=C(Nc1ccc(SC2CCCC2)cc1)N1CCN(Cc2ccncc2)CC1 40105015 JQVVJRVDCBLXIL-UHFFFAOYSA-N 396.560 4.466 0 40 GIAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1 40146965 PZZNCSOLEKXIMQ-VUVZNRFTSA-N 391.515 4.270 0 40 GIAB Cn1c(SCC(=O)NCCc2c[nH]c3ccccc23)nc2cc(Cl)ccc21 44049643 IOSQOXOZHLIZMF-UHFFFAOYSA-N 398.919 4.159 0 40 GIAB C[C@@H]1Oc2ccc(NC(=O)[C@@H](C)Oc3cccc(C(C)(C)C)c3)cc2NC1=O 44367268 PLBQIJSMWDQVIQ-KGLIPLIRSA-N 382.460 4.110 0 40 GIAB Cc1cc(C)cc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)c1 44857207 QOJOVNAKPRCUOY-UHFFFAOYSA-N 382.573 4.449 0 40 GIAB Cc1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 47156182 MPYXAATZUFZPEC-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB COc1cccc([C@@H]2CCCN2C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 48064198 QJFWIMSFJCQBJO-IBGZPJMESA-N 379.464 4.390 0 40 GIAB COc1ccc(C(C)=O)cc1CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 49573863 CUQJLKMQOVSFFR-FQEVSTJZSA-N 393.487 4.220 0 40 GIAB NC(=O)c1cnc(NCc2ccc(-c3nc4ccccc4s3)o2)c(Cl)c1 54055733 SOQKWNWJMVDHOO-UHFFFAOYSA-N 384.848 4.316 0 40 GIAB Cc1cc(Br)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1Cl 54363167 VYBIHVUIJJLWFM-NXEZZACHSA-N 380.735 4.078 0 40 GIAB Cc1ccn2cc(C(=O)Nc3ccc(-c4noc(C(C)(C)C)n4)cc3)nc2c1 58414717 KDYLCBXRYRDCCP-UHFFFAOYSA-N 375.432 4.243 0 40 GIAB Cc1sc2ncnc(SCC(=O)Nc3ccc4c(c3)CCCN4C)c2c1C 64847294 NSPIKTYLUMWEAZ-UHFFFAOYSA-N 398.557 4.421 0 40 GIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3C)ccc21 64946809 SODQFSNESCAKPN-UHFFFAOYSA-N 396.921 4.236 0 40 GIAB O=C(O)[C@H]1CC(=O)N(c2ccc3oc(-c4cc(Cl)cc(Cl)c4)nc3c2)C1 70461377 DKNPUOKEEDKGBY-JTQLQIEISA-N 391.210 4.239 0 40 GIAB CN(C)[C@@H](C(=O)Nc1cccc(OCc2cccc(F)c2)c1)c1cccnc1 83847844 ZZSKAXQLBNYCFP-OAQYLSRUSA-N 379.435 4.041 0 40 GIAB O=C(c1ccc(Br)c(F)c1)c1ccccc1CN1CCSCC1 85651670 UUWDRFNUFRUWMO-UHFFFAOYSA-N 394.309 4.368 0 40 GIAB c1ccc(COC2CCN(Cc3ccc(OC[C@H]4CCCO4)cc3)CC2)cc1 89836673 JOMIZDAGPXTUOF-XMMPIXPASA-N 381.516 4.426 0 40 GIAB C[C@@H]1C[C@H](CNc2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CCO1 95458004 JAWIOMALASRWHI-VXGBXAGGSA-N 392.290 4.325 0 40 GIAB CCCCOc1ccc(NC(=O)NC2(C(=O)NCC3CC3)CCCC2)c(C)c1 95460905 VIVGJLHWWKCUAG-UHFFFAOYSA-N 387.524 4.134 0 40 GIAB Cc1ccc(-n2nc(C)cc2NC(=O)c2ccc([S@](=O)C(C)C)cc2)cc1 95962879 JEZQSUMXNZLHKD-MHZLTWQESA-N 381.501 4.257 0 40 GIAB O=C(Nc1c[nH]nc1[C@@H]1CCCN(C(=O)Nc2cccc(F)c2)C1)C1CCCC1 95998866 BSMKYZFGKFAUBK-OAHLLOKOSA-N 399.470 4.089 0 40 GIAB O=C(Cc1ccc(Cl)cc1)N1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1 96245470 QMUVPSDUWGLZLP-QZTJIDSGSA-N 389.326 4.126 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)NC1CCCCC1)C2 100425765 CFXQFUVMHZFLRW-NHCUHLMSSA-N 385.552 4.213 0 40 GIAB COc1ccc2[nH]cc([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)c2c1 100917422 UCWDXCMOMGQQAH-HNNXBMFYSA-N 388.345 4.242 0 40 GIAB C/C(=C/C(=O)NCc1ccc(C(=O)N(C)C)cc1)C12CC3CC(CC(C3)C1)C2 105853727 PWOFBDRVLWCLPL-PXNMLYILSA-N 380.532 4.167 0 40 GIAB CC[C@@H](NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1)c1ccc(C)cc1 113971650 KSIXNLDONJDTQO-HXUWFJFHSA-N 388.533 4.052 0 40 GIAB CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(-c2ccc(F)cc2)o1 119906528 MLXDXALHVKHUGC-UHFFFAOYSA-N 399.443 4.082 0 40 GIAB CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1OC)c1ccc(OC)c(C)c1 224002043 RQGQBDZXSYQKBV-HNNXBMFYSA-N 383.897 4.095 0 40 GIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCC1=CCCCC1 224273433 UORZUYUMJPZEQG-PGMHBOJBSA-N 378.472 4.366 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224812304 UWSPWHZHTJSFCS-QGZVFWFLSA-N 386.923 4.134 0 40 GIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225052399 GJFIDOVKOYRUTH-PMACEKPBSA-N 380.532 4.178 0 40 GIAB O=C(NCc1ccc(Oc2nccs2)cc1)C1(c2ccccc2)CCOCC1 225647215 ITJILNVCPBKHCG-UHFFFAOYSA-N 394.496 4.300 0 40 GIAB Cc1noc(C)c1-c1ccc([C@@H]2CCCN(C(=O)Cc3ccccc3F)C2)nc1 257225959 FIPCFAYCDJKRTQ-LJQANCHMSA-N 393.462 4.441 0 40 GIAB CC(C)C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1 408627175 KZYAFYOAVIVIEE-UHFFFAOYSA-N 389.864 4.323 0 40 GIAB CCCCSC1=NC(C)=C(C(=O)OCC)[C@@H](c2ccccc2OCC)N1 408985811 BBMYSDIYPSLTGO-GOSISDBHSA-N 376.522 4.456 0 40 GIAB O=C1NCCc2c(NC(=O)[C@@H]3C[C@H]3c3cc(Cl)cc(Cl)c3)cccc21 562716513 OTYVFWGZSMMXFB-JKSUJKDBSA-N 375.255 4.022 0 40 GIAB CCn1c([C@@H]2CCCN2C(=O)c2ccc(OC)c(OC)c2C)nc2ccccc21 585082404 OAGOKWNXAOAGFI-IBGZPJMESA-N 393.487 4.359 0 40 GIAB O=C(NC[C@@H](c1ccsc1)c1ccco1)C1(c2ccccc2)CCOCC1 618257127 RTYKZPAOHSLCMA-IBGZPJMESA-N 381.497 4.338 0 40 GIAB COc1cccnc1CC(=O)N[C@H](C)c1sc(-c2ccc(F)cc2)nc1C 684873033 DHBXZDOHTLZAHV-GFCCVEGCSA-N 385.464 4.081 0 40 GIAB CC1(C)C[C@]2(CCCN2C(=O)COc2ccccc2)CN1c1cccc(F)c1 1615159997 WJUSHYQTHFRLQX-HSZRJFAPSA-N 382.479 4.255 0 40 GIAB Cc1ccccc1-c1nn2nc(COc3cccc4c3OC(C)(C)C4)nc2s1 632587 HICKAOFOMULAIY-UHFFFAOYSA-N 392.484 4.454 0 40 GIAB COc1ccc(-c2nnc(COc3ccc(Br)cc3C)o2)cc1 677215 HEAMYMRHHHCDDR-UHFFFAOYSA-N 375.222 4.395 0 40 GIAB O=C(Nc1nc2ccccc2s1)c1cccc(I)c1 682276 HONDMEKDUYNZOE-UHFFFAOYSA-N 380.210 4.153 0 40 GIAB Brc1ccc(COn2c(-c3ccccc3)nc3ncccc32)cc1 1396602 HOMHZSVCLMFSIT-UHFFFAOYSA-N 380.245 4.490 0 40 GIAB CCOc1ccc(NC(=O)c2ccc(NCC(=O)N3CCCCCC3)cc2)cc1 3285282 PRBHGTNRXIGHLV-UHFFFAOYSA-N 395.503 4.152 0 40 GIAB COc1ccc2nc(NC(=O)COc3cccc4c3OC(C)(C)C4)sc2c1 3315337 GUHHOVGARQUXPZ-UHFFFAOYSA-N 384.457 4.036 0 40 GIAB CC(C)(C)c1ccccc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3361594 JOPMCOIDALXXRZ-UHFFFAOYSA-N 386.801 4.457 0 40 GIAB O=C(COc1ccc(Br)cc1F)Nc1ccc(F)c(Cl)c1 3404325 JTUMQZGXTHBPEI-UHFFFAOYSA-N 376.584 4.398 0 40 GIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1 3452482 GIEABRABMMLPPK-ZDUSSCGKSA-N 385.485 4.261 0 40 GIAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 3552199 YTCQGAVTDKLDJH-CYBMUJFWSA-N 394.924 4.356 0 40 GIAB COc1ccccc1-c1nnc(SCC(=O)OC(C)C)n1-c1ccc(C)cc1 4125084 RKDGMDBADLWEGF-UHFFFAOYSA-N 397.500 4.295 0 40 GIAB CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@H]1c1ccc(C)cc1 4816935 RLYNTFKJWKOQFL-PMACEKPBSA-N 390.487 4.463 0 40 GIAB CCCCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(OC)c(OC)c3)no2)C1 4890323 FSSDWFJNUGVLGZ-MRXNPFEDSA-N 387.480 4.040 0 40 GIAB Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12 4930947 WBOSHLDRKFDBRQ-UHFFFAOYSA-N 395.415 4.491 0 40 GIAB COc1ccc(CCC(=O)NC[C@@H](c2ccco2)N2CCc3ccccc32)cc1 5152761 CFKXMZZOYRKAEX-QFIPXVFZSA-N 390.483 4.141 0 40 GIAB O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccccc1Br 5252309 MTMWBPCNMVMZEN-UHFFFAOYSA-N 399.288 4.391 0 40 GIAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl 5444542 WVQYPEFJZNHSQD-UHFFFAOYSA-N 383.275 4.087 0 40 GIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccc(F)cc1)CCCS3 5451811 YNSQJQCWKKBUCB-UHFFFAOYSA-N 395.459 4.043 0 40 GIAB O=c1c2ccccc2nc(SCc2cn3ccccc3n2)n1Cc1ccccc1 6025665 XZWOBTNNCVSNLZ-UHFFFAOYSA-N 398.491 4.385 0 40 GIAB CCCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 6629498 DEHQUVQVOQEOQA-BOPFTXTBSA-N 385.445 4.449 0 40 GIAB O=c1c2cccnc2nc(SCc2ccccc2F)n1Cc1ccc(F)cc1 6805019 RSILVMTYJWNEGX-UHFFFAOYSA-N 395.434 4.410 0 40 GIAB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1 6890019 USBGYHYEHAGCKI-UHFFFAOYSA-N 383.403 4.167 0 40 GIAB O=C(c1ccc(F)cc1)c1ccc(O[C@H](C(=O)NC2CC2)c2ccccc2)cc1 6988816 LIJWNJIZTMOBHB-QHCPKHFHSA-N 389.426 4.455 0 40 GIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NC2=NCCS2)cc1 7064458 UIWHVEFWMAPRBO-VAWYXSNFSA-N 388.496 4.080 0 40 GIAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c(Cl)c1 7927164 KSPCHFMNSKZQAT-OAHLLOKOSA-N 378.925 4.330 0 40 GIAB CC(C)NC(=O)NCc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1 7983212 HBRUWPFVPDQZQB-UHFFFAOYSA-N 397.563 4.231 0 40 GIAB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc(O)ccc2[N+](=O)[O-])S1 8277437 RLFHTAAUEMCPQH-OVCLIPMQSA-N 389.820 4.154 0 40 GIAB CCc1ccc2c(CC(=O)NCc3ccccc3CN3CCCC3)coc2c1 9377288 LGVBPPSRCJOSQS-UHFFFAOYSA-N 376.500 4.450 0 40 GIAB COc1ccc(NC(=O)COCc2cc(-c3ccc(F)cc3)on2)cc1Cl 9436298 CMCMYAWTJCUDIY-UHFFFAOYSA-N 390.798 4.298 0 40 GIAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1F)c1ccccc1 9698886 RMVOHNVJEMPUBN-UHFFFAOYSA-N 390.480 4.079 0 40 GIAB Cc1nn2c(nnc3c(=O)n(-c4ccc(Cl)cc4)ccc32)c1-c1ccccc1 12321109 AMSXFFFTLOUYCH-UHFFFAOYSA-N 387.830 4.057 0 40 GIAB C[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)C1 12544222 GDGHUGLMABQKKT-OAHLLOKOSA-N 383.496 4.294 0 40 GIAB CCOc1ccc(NC2=NN=C(c3cc(C)n(CCOC)c3C)CS2)cc1 12608683 RJOAKXDDWSSGJE-UHFFFAOYSA-N 386.521 4.069 0 40 GIAB COc1cc(C(=O)Nc2ccc3oc(C)nc3c2)cc(OC)c1Br 12735885 LPAAIORTBCTXDA-UHFFFAOYSA-N 391.221 4.168 0 40 GIAB COc1ccc([C@@H](CNC(=O)[C@@H]2Cc3ccccc3S2)N2CCCCC2)cc1 12750812 QXUSGIVRYVPNOA-IRLDBZIGSA-N 396.556 4.055 0 40 GIAB COc1cc(NC(=O)Cc2csc(-c3ccsc3)n2)cc(OC)c1OC 12791582 SUQNDSIKVXRYJU-UHFFFAOYSA-N 390.486 4.079 0 40 GIAB COc1cc(CN(CC(=O)Nc2ccc(F)cc2)C2CC2)ccc1OC(F)F 15036135 GHLSRKFSGWHBPP-UHFFFAOYSA-N 394.393 4.039 0 40 GIAB COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc(OC)c1OC 15540102 YXNACSYBSRJBHD-GOSISDBHSA-N 375.852 4.247 0 40 GIAB COCCCN(Cc1ccc2c(c1)C[C@@H](C)O2)C(=O)c1ccc2c(c1)C[C@H](C)O2 19498162 SWECQDXMSSQVGG-SJORKVTESA-N 395.499 4.012 0 40 GIAB Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)cs2)cc1 19796546 SZHOXZQVYNQNSY-GFCCVEGCSA-N 379.441 4.090 0 40 GIAB CCN(CC)C[C@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 19800666 ZVERHAHETQFXJU-TZIWHRDSSA-N 393.483 4.178 0 40 GIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)O 19850625 BYVMCUXQCMJSRL-FPOVZHCZSA-N 392.455 4.123 0 40 GIAB O=C(NC1CCCCCC1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767889 UTQNMUFXRQYNFN-UHFFFAOYSA-N 385.464 4.015 0 40 GIAB O=C(c1cccc(F)c1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 21687356 FIQJYULTYQQHPC-UHFFFAOYSA-N 399.466 4.046 0 40 GIAB C[C@H]1CCc2c(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)csc2C1 21964476 YCDKEEJECINPME-INIZCTEOSA-N 379.529 4.390 0 40 GIAB Cc1ccc2c(CC(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)coc2c1C 22195599 MJADENMUIIDFDC-OAQYLSRUSA-N 391.446 4.371 0 40 GIAB COc1ccccc1CN(CCN(C)C)Cc1c(C(C)(C)C)[nH]c2ncccc12 23093044 FWQUEAPSJUXUKH-UHFFFAOYSA-N 394.563 4.433 0 40 GIAB O=C(Cn1cccc(C(F)(F)F)c1=O)Oc1ccc2oc3ccccc3c2c1 24442704 YPJAXTORASGWQA-UHFFFAOYSA-N 387.313 4.372 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1 25609922 DUYWHNFYTRASIZ-CRAIPNDOSA-N 386.517 4.019 0 40 GIAB CC(=O)N(c1nnc(S[C@@H](C)C(=O)c2ccc(Cl)cc2)s1)C1CC1 25771526 UTAWWNNFVPLDSW-VIFPVBQESA-N 381.910 4.070 0 40 GIAB Cc1nnc(Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc12 26136526 BPEWBLPEZNRZDB-UHFFFAOYSA-N 377.473 4.128 0 40 GIAB Cc1ccccc1CN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1 30019472 AEFPTMINJXWDNI-UHFFFAOYSA-N 398.506 4.184 0 40 GIAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc(C)c(C)s2)cc1 30225973 UYPRGEHYDMCCES-UHFFFAOYSA-N 382.485 4.160 0 40 GIAB COc1ccccc1O[C@H](C)C(=O)Nc1noc(-c2cccc3ccccc23)n1 32624309 LVGLEUMDDZPDGT-CQSZACIVSA-N 389.411 4.304 0 40 GIAB CCOc1ccc(OCCOC(=O)Cc2coc3cc4c(cc23)CCC4)cc1 32957458 VMMCOUBRFTZAMV-UHFFFAOYSA-N 380.440 4.485 0 40 GIAB C[C@H]1CCCN(c2ncc(CNCCc3ccc(C(F)(F)F)cc3)cn2)C1 35316537 KRFQFWINOZBQKL-HNNXBMFYSA-N 378.442 4.064 0 40 GIAB COc1ccc(NC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1OC 35598004 ZZDKZIKWEGLZKB-UHFFFAOYSA-N 379.420 4.190 0 40 GIAB COc1ccc(Nc2nn3c(C)cc(C)nc3c2NC(=O)c2ccccc2)cc1 35671252 ZDWBKFQFQNNITB-UHFFFAOYSA-N 387.443 4.351 0 40 GIAB CCCc1c(C(=O)NC(C)C)nnn1-c1ccc2noc(-c3ccccc3)c2c1 36639827 YLBDPNPPRFVUKN-UHFFFAOYSA-N 389.459 4.166 0 40 GIAB c1ccc(C[C@H]2COC(c3cccc(C4=N[C@@H](Cc5ccccc5)CO4)c3)=N2)cc1 38995400 UHOAUNITQWOZKN-ZEQRLZLVSA-N 396.490 4.463 0 40 GIAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)[C@H](C)c3ccc(F)cc3)C2)cc1 40082206 NHDKGBUHEABLMC-XLIONFOSSA-N 382.479 4.206 0 40 GIAB COc1cc(NC(=O)N(C)Cc2c(F)cccc2Cl)cc(OC)c1OC 40096194 UXTRWLIRGUHHGL-UHFFFAOYSA-N 382.819 4.169 0 40 GIAB CC(C)NC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 40155232 RNOMDJHXFSRERP-UHFFFAOYSA-N 378.428 4.249 0 40 GIAB COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cc(F)ccc2F)cc1OC 40285511 BCRWNBQPWDZJCC-ZDUSSCGKSA-N 385.370 4.291 0 40 GIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(O)=Nc2nc3ccccc3n21 40287981 IHPSYDIJIRLMMX-AWEZNQCLSA-N 390.321 4.106 0 40 GIAB CCc1sc(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)cc1C 44759431 WHSBPZRQKCPWHW-UHFFFAOYSA-N 384.423 4.472 0 40 GIAB O=C(NCC1CC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 48302790 HFLKZPPNYQCWKI-UHFFFAOYSA-N 382.467 4.286 0 40 GIAB CC(C)C(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 48343849 CNZQDSJYYNXELR-JTQLQIEISA-N 377.699 4.480 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccc(F)cc1F 57645068 VJXIFSONGXYSRQ-ZDUSSCGKSA-N 384.430 4.057 0 40 GIAB O=C(Nc1ccc(N2CCOCC2)nc1)N[C@@H](c1cccs1)C1CCCC1 58210021 RZDCQYYGTOJCQJ-LJQANCHMSA-N 386.521 4.033 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC(n3cccc3)CC2)c1 60450690 JAGAROPPOZKMKU-UHFFFAOYSA-N 379.460 4.149 0 40 GIAB CCOc1ccc(CN2Cc3cc(Cl)ccc3OCC2=O)cc1OCC 65184379 QQMOFLSEEGWATL-UHFFFAOYSA-N 375.852 4.059 0 40 GIAB O=C(Cc1ccc2ccccc2c1)NCc1cccc(C(=O)N2CCCCC2)c1 69927682 LUWDNZPZMBSVES-UHFFFAOYSA-N 386.495 4.325 0 40 GIAB O=C(NCCc1cccs1)Nc1ccc(N2CCSCC2)c(Cl)c1 72055550 FRVKXNWZQSSACQ-UHFFFAOYSA-N 381.954 4.319 0 40 GIAB COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CCCN(C/C=C/c3ccco3)C1)CC2 72342497 FSMFKTXHTIZVEI-WQHZJRCTSA-N 396.531 4.394 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 72357939 PNSFJDPSNBHCPY-QFIPXVFZSA-N 375.447 4.113 0 40 GIAB CO[C@H](C)c1noc(CCC(=O)Nc2ccccc2SCC(F)(F)F)n1 79015637 JGLBGQUYJYDIGK-SNVBAGLBSA-N 389.399 4.003 0 40 GIAB C[C@@H](COc1ccc(Cl)cc1)NC(=O)c1cc(Br)ccc1O 82087297 JKWGPIAUMAVNTL-JTQLQIEISA-N 384.657 4.005 0 40 GIAB Cc1ccccc1NC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607597 RXFYLTXSAUWICX-UHFFFAOYSA-N 379.382 4.484 0 40 GIAB CC[C@@]1(C(=O)NCCc2cccc3cccnc23)CCCN1C(=O)OC(C)(C)C 95458716 FZFXVVKEOYEBMZ-QHCPKHFHSA-N 397.519 4.073 0 40 GIAB CCCC(=O)N1CCC[C@@H]1C(=O)O[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 95987717 GXTDHRMLOMDASE-IFXJQAMLSA-N 388.895 4.013 0 40 GIAB O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCC[C@]2(C(=O)O)C1 96034590 GCRORTMHBOUYBH-WNSKOXEYSA-N 377.440 4.122 0 40 GIAB O=C(NCCCCCc1nc2ccccc2[nH]1)C1(c2ccccc2)CCOCC1 96113920 XPYVKRMUJBWEIB-UHFFFAOYSA-N 391.515 4.140 0 40 GIAB biogenic CC(=O)N1c2ccccc2C(=O)[C@@H]1Sc1nc(C)cc(-c2ccccc2)n1 100298131 MUPGCZWMEJWXFL-FQEVSTJZSA-N 375.453 4.120 0 40 GIAB C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2 102999255 CPLCIEQZFQUVJY-KYEXWDHISA-N 390.936 4.225 0 40 GIAB CC(C)CCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 108897344 NCOWYKHETBVKAR-NHAYFPRASA-N 392.565 4.164 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1C 165720363 ZHXDINJDSYLAIZ-SNHGZMDHSA-N 388.467 4.091 0 40 GIAB CS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 196714522 LPHPSWIQDSUSQW-QFIPXVFZSA-N 376.481 4.446 0 40 GIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCCC(C)C)c1ccccc1 223548195 OQSJBZFYAXGHLD-HSZRJFAPSA-N 396.531 4.337 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223587530 YJEIHBIITDVZNF-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)c2ccccc2)c1 223940517 ZTSNUBSZKKOYAU-UHFFFAOYSA-N 380.469 4.072 0 40 GIAB O=C(CCC1CCCCC1)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224256401 YGYTXOOQTQMRKY-UHFFFAOYSA-N 393.535 4.102 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225010797 LSTHHPFYHDGHRC-DLBZAZTESA-N 386.923 4.215 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225161509 LMMMNVRSPBMBPY-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1 225493472 GXZFJFNLCYBCFW-SIKLNZKXSA-N 380.532 4.260 0 40 GIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225536733 RQDACHADGDVJLA-QGZVFWFLSA-N 386.923 4.215 0 40 GIAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1 225693050 YOLADYCROIFUPV-QFIPXVFZSA-N 376.541 4.475 0 40 GIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1ccc(OC)c(C)c1 225813758 LLDBKRZDVRDFKF-IBGZPJMESA-N 383.488 4.363 0 40 GIAB Cn1ccc2cc([C@@H](O)CNC(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 252479884 BONFXIPYNKWJNU-KRWDZBQOSA-N 377.366 4.052 0 40 GIAB O=C(c1cc(Br)ccc1Cl)N1CCC(Oc2ccncc2)CC1 252495269 OOVHDDRFPCDUNI-UHFFFAOYSA-N 395.684 4.181 0 40 GIAB COc1cccc(-c2ccc(C(=O)NCc3nccnc3-c3ccco3)cc2)c1 390831289 QZPMWOMWBABAQJ-UHFFFAOYSA-N 385.423 4.342 0 40 GIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccccc2)c2ccccc2)cc1 408979806 OPZDTDPCCQNYBN-NRFANRHFSA-N 394.496 4.043 0 40 GIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 409410234 LQFCVESELNYJIB-OAHLLOKOSA-N 394.924 4.058 0 40 GIAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)c2ccc3c(c2)CCC3)c(C)c1 500765353 CDTCRWJKWATWPY-OAHLLOKOSA-N 378.501 4.131 0 40 GIAB Cc1nn(CCNC(=O)c2ccccc2OC(F)(F)F)c(C)c1-c1ccco1 575614723 CPEAXHLFSVZMSO-UHFFFAOYSA-N 393.365 4.089 0 40 GIAB Cc1ncc2n1CC[C@@H](C(=O)Nc1ccc(-c3nc4c(F)cccc4[nH]3)cc1)C2 576673811 HBIVWABRBKNDNP-OAHLLOKOSA-N 389.434 4.075 0 40 GIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)[C@H](C)CC(=O)O)cc1 581737422 HOCHENYFLMNTNM-OAHLLOKOSA-N 394.471 4.098 0 40 GIAB COc1ccc(CN2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)c(C)c1OC 585084496 HFFNPTDAKSLZLD-VGOFRKELSA-N 385.508 4.072 0 40 GIAB COc1cccc(CC(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c1 1615153433 CXDSOADJRVWZJQ-XMMPIXPASA-N 396.506 4.427 0 40 GIAB CC1(C)[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC[C@@]1(C)C(=O)O2 702856 LQODABWKTBQFCE-JKSUJKDBSA-N 375.774 4.419 0 40 GIAB CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C(=O)Nc2ccccc2)c1C 822755 IMPGKUWIKPYMAF-UHFFFAOYSA-N 388.489 4.470 0 40 GIAB COc1ccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1 976187 NAOQCQYBSMTSSE-UHFFFAOYSA-N 384.439 4.259 0 40 GIAB O=C(NCc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O 1354168 VCHQEEWIDVWHMW-UHFFFAOYSA-N 385.826 4.011 0 40 GIAB COc1ccc(-c2noc(CCCC(=O)Nc3cccc(C)c3C)n2)cc1OC 2221463 LWPKCUPZFVGAJD-UHFFFAOYSA-N 395.459 4.332 0 40 GIAB CCCCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2302019 ATNXVHUJBJCHSK-UHFFFAOYSA-N 391.475 4.118 0 40 GIAB COc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)SCC3)cc1 2719874 SXHWYIIQDPOWRT-UHFFFAOYSA-N 382.510 4.182 0 40 GIAB O=C(COC(=O)CSc1ccc2ccccc2c1)NCc1ccccc1Cl 3235730 LOVVIRUEPHGWBC-UHFFFAOYSA-N 399.899 4.445 0 40 GIAB COc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1OC 3397308 WXYWTWXZSISDIU-SNVBAGLBSA-N 398.242 4.195 0 40 GIAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl 3413214 GXWKPMCTHMECSD-MRVPVSSYSA-N 396.255 4.182 0 40 GIAB COc1cccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)c1 4120147 RMBQPMKFCIFKIQ-UHFFFAOYSA-N 378.856 4.233 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21 4193405 KQFYKILSSDERLX-UHFFFAOYSA-N 375.877 4.288 0 40 GIAB CCCCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCCC 4321489 BRJJOGVEWQKOJE-GOSISDBHSA-N 376.522 4.002 0 40 GIAB COc1cc(NC(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)c(OC)cc1Cl 4504990 ITEUZZNHLOTABL-QGZVFWFLSA-N 395.242 4.142 0 40 GIAB CCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 4658089 AOSNUFBVTMAWHX-UHFFFAOYSA-N 387.443 4.353 0 40 GIAB CCCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 5027100 QHCVCNXGHQNAMT-UHFFFAOYSA-N 375.441 4.232 0 40 GIAB O=c1nc(SCc2ccc(Cl)cc2)c2c(n1Cc1ccncc1)CCC2 5264381 NPRBULDUSWEDSQ-UHFFFAOYSA-N 383.904 4.121 0 40 GIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2cccc(F)c2)c1=O 5268765 MKTIDXJUTBRVBB-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB CCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(Cl)c2C)cc1 5463915 ZGVMVIWYMWCFKO-UHFFFAOYSA-N 392.908 4.358 0 40 GIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCCCCC1 5504615 CHRUHPOHFAOQDE-UHFFFAOYSA-N 390.505 4.308 0 40 GIAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Br 5880247 AMPWWLIMOOMKAQ-UHFFFAOYSA-N 385.055 4.473 0 40 GIAB CCc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1 6225288 WQRPFIGDNXEJHY-UHFFFAOYSA-N 390.277 4.474 0 40 GIAB CC[C@H]1Oc2nc(SCc3ccccc3)nnc2-c2ccccc2N1C(C)=O 6393932 ZZXSFUTYEIJGPF-GOSISDBHSA-N 392.484 4.312 0 40 GIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1Br 6528589 JWARKHLKASQPKQ-UHFFFAOYSA-N 387.277 4.328 0 40 GIAB COc1cc(CNCC(C)C)cc(Br)c1OCc1cccnc1 6858906 YPPAXSSVRIAJQV-UHFFFAOYSA-N 379.298 4.177 0 40 GIAB Cc1cc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)c(C)o1 7161205 SITXEJGGSSPLSG-UHFFFAOYSA-N 398.400 4.017 0 40 GIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)o1 7195036 YKSPWVOCSGNTLC-JSFDKUKPSA-N 387.505 4.204 0 40 GIAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C3CC3)o2)c2ccccc2)c1 7288540 NVAFJHNZXUKFNV-KRWDZBQOSA-N 381.457 4.428 0 40 GIAB CCC1CCC2(CC1)NC(=O)N(Cc1csc(-c3ccsc3)n1)C2=O 7645106 FUMJVQSAFHVEBJ-UHFFFAOYSA-N 375.519 4.262 0 40 GIAB Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 7652039 PIWWWBKHJRBCRU-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB O=S(=O)(c1ccc(Oc2cccc(Oc3ccccc3)c2)nc1)N1CCCC1 8164648 ZDPICTKOACQFSK-UHFFFAOYSA-N 396.468 4.451 0 40 GIAB c1ccc(-c2nc3sccn3c2CSc2nnnn2C2CCCC2)cc1 8307747 ZYKYYGJHRBVHGU-UHFFFAOYSA-N 382.518 4.457 0 40 GIAB CCOc1cc(CN[C@@H](CC)CO)cc(Cl)c1OCc1ccccc1F 8326297 IHYFIERXHWKXRY-INIZCTEOSA-N 381.875 4.317 0 40 GIAB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C(C(=O)OC(C)C)=C(C)N2 8346023 LEBVDRUYTSKOFY-MRXNPFEDSA-N 399.516 4.055 0 40 GIAB CNCCCNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 8377040 OXJKMPVNBYJJOB-UHFFFAOYSA-N 383.319 4.280 0 40 GIAB Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCCCC3)CCCC2)cc1C 9513670 HKGXICGUCSIJHR-UHFFFAOYSA-N 377.550 4.229 0 40 GIAB Cc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1C 9669270 QJCYGOIXCNBGML-UHFFFAOYSA-N 395.513 4.427 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NCC1CCCCC1 11835152 BJNPNFZGAUNONN-UHFFFAOYSA-N 389.496 4.164 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@H](C)c3cccs3)CC2)nc2ccccc21 12116402 FVLXGMISIRXHDM-OAHLLOKOSA-N 382.533 4.212 0 40 GIAB Cc1ncccc1C(=O)N1CCC(c2nc3ccccn3c2NC(C)(C)C)CC1 12127770 WVXMWKOSMPLAFX-UHFFFAOYSA-N 391.519 4.268 0 40 GIAB Cc1cc2nnc(S[C@H](C)C(=O)NCCc3cccs3)n2c2ccccc12 12528343 QWBZEPPLSJAXQP-CQSZACIVSA-N 396.541 4.092 0 40 GIAB Cc1cc(C(=O)COC(=O)c2cn3c(C)cccc3n2)c(C)n1CCC(C)C 12547283 CPKNGHNZMAFPBL-UHFFFAOYSA-N 381.476 4.147 0 40 GIAB Cc1ccccc1/C=C/c1nn(CN(Cc2ccncc2)C2CC2)c(=S)[nH]1 12555431 GTRBDGKJUKZTEH-RMKNXTFCSA-N 377.517 4.437 0 40 GIAB CC(C)c1noc(CN2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)n1 12762646 CIRJHVSNJRPULH-OAHLLOKOSA-N 383.492 4.353 0 40 GIAB CCn1c(S[C@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O 12777036 UAFNHTIFEZLAAP-OAHLLOKOSA-N 381.501 4.153 0 40 GIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(C3CC3)o2)o1 12862633 IUAUGQVFRKUBDC-UHFFFAOYSA-N 381.417 4.253 0 40 GIAB O=C(NCCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccsc1 12925668 TVAFVXXGGKIPFB-MRXNPFEDSA-N 399.541 4.232 0 40 GIAB COc1ccccc1[C@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1 14164299 YJFWDRWMVYRBCV-CYBMUJFWSA-N 375.453 4.403 0 40 GIAB Cc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1 14235923 LMTODRFLKJPOSZ-UHFFFAOYSA-N 393.871 4.142 0 40 GIAB O=C(OC[C@@H]1CC1(Cl)Cl)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14846438 CGMXFAQZULGONR-NSHDSACASA-N 383.250 4.241 0 40 GIAB COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2 15838690 HBJNYZYLMUBKBY-UHFFFAOYSA-N 384.819 4.235 0 40 GIAB Cc1cccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cc2)c1 16348924 WWOSSFXDFIBCBL-BJMVGYQFSA-N 375.291 4.284 0 40 GIAB CCOC(=O)[C@@]1(C)C=C(Nc2ccc(CC)cc2)C(=O)N1c1ccc(CC)cc1 16737478 XWBWHYWRJZALSK-XMMPIXPASA-N 392.499 4.476 0 40 GIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1 16783106 IQEIMVZEEAWYBB-UHFFFAOYSA-N 389.517 4.185 0 40 GIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(OC)cc3s2)c1 16851069 WCMHXNYPVAWECZ-UHFFFAOYSA-N 394.456 4.060 0 40 GIAB CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(CC[C@H](C)c1ccccc1)C2 19455716 HFGXBFDUGQTWPA-MBSDFSHPSA-N 392.547 4.102 0 40 GIAB CC[C@@H](c1ccc(F)cc1)N(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 19661527 INFXFNMWXIPZFU-INIZCTEOSA-N 390.842 4.387 0 40 GIAB Cc1cccc(CN(Cc2ccccc2)C(=O)c2cc(C)nc3c2c(C)nn3C)n1 19662754 OHKCNMZKWIEGNO-UHFFFAOYSA-N 399.498 4.131 0 40 GIAB CC(=O)Nc1ccc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 21325298 RNTHIWQWTMRLMI-UHFFFAOYSA-N 393.770 4.085 0 40 GIAB CC(C)(C)c1csc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)n1 21346711 HJWCATASMISFTD-UHFFFAOYSA-N 396.516 4.129 0 40 GIAB COc1cc(C)ccc1OS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 21821225 KLBJTBDRCLNDQZ-UHFFFAOYSA-N 380.771 4.444 0 40 GIAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1cnc(-c2ccccc2)nc1 22502165 YUXVGWNPWVLIEB-UHFFFAOYSA-N 376.441 4.350 0 40 GIAB COc1ccc(-c2nc(C)c(C(=O)N[C@H](C)c3cccnc3)s2)cc1OC 22692892 NMCJQIDNIUSGGV-GFCCVEGCSA-N 383.473 4.022 0 40 GIAB C[C@H](NCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccccc1Br 23732166 HFZFZFHLXTWEHN-JTQLQIEISA-N 392.684 4.190 0 40 GIAB CC(C)(C)OC(=O)NC1(CNC(=O)Cc2ccc(F)cc2)CCCCCC1 24493495 NGTXOAMJNBIETE-UHFFFAOYSA-N 378.488 4.102 0 40 GIAB COc1cccc([C@H](CNC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)N(C)C)c1 27594859 VZWNTNPELMTBRY-QHCPKHFHSA-N 391.515 4.088 0 40 GIAB Cc1cccc(Cn2nc(C)c(NC(=O)c3ccc(Br)o3)c2C)c1 28247565 LVJYSUKNFGRSCA-UHFFFAOYSA-N 388.265 4.464 0 40 GIAB O=C1c2ccccc2C(=O)N1CCCCCc1nnc(-c2ccc(Cl)cc2)o1 30824121 HHQDDMIUYXBEIZ-UHFFFAOYSA-N 395.846 4.399 0 40 GIAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OC3CCCC3)cc1)CC(O)=N2 32074433 CZSBQRJVYJHUEK-SFHVURJKSA-N 389.459 4.416 0 40 GIAB CCc1ccc([C@@H](CNC(=O)CCC(=O)c2ccc(SC)cc2)N(C)C)cc1 32733297 SWTHASXYVUHMGU-OAQYLSRUSA-N 398.572 4.353 0 40 GIAB CN(Cc1ccccc1C(F)(F)F)C(=O)NCCCn1cnc2ccccc21 32794894 TUAHYHSHQRUVKB-UHFFFAOYSA-N 390.409 4.287 0 40 GIAB Cc1cccc(C(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)n1 32909864 QXCDHXCKAHUWPW-UHFFFAOYSA-N 399.494 4.109 0 40 GIAB CC(=O)c1ccc(-c2ccc(C(=O)NC[C@H](c3cccs3)N(C)C)o2)cc1 32970905 WFAJUZJAAOBGMT-QGZVFWFLSA-N 382.485 4.243 0 40 GIAB CCCCC[C@@H](C)NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 33015048 VHGDQRHNQPIUOQ-CYBMUJFWSA-N 379.551 4.013 0 40 GIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCC3)ccc2C)c(C)c1 33662709 DCVKKHDCVCZTTO-UHFFFAOYSA-N 386.517 4.085 0 40 GIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H]1c1cccc(F)c1 36620537 VNWZAZFLPHLPQM-MRXNPFEDSA-N 384.270 4.114 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1 36626084 XXQXAOSOWIHIRS-UHFFFAOYSA-N 381.501 4.350 0 40 GIAB Cc1cc(C)c(NC(=O)CCCCCNS(=O)(=O)c2ccccc2)c(C)c1 40143001 GFHXCEDEYOQKEH-UHFFFAOYSA-N 388.533 4.089 0 40 GIAB S=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccn2)CC1 44222027 QYYZLIPHOFMVLU-UHFFFAOYSA-N 395.359 4.339 0 40 GIAB Cc1cc2nnc(SCc3ccc(OCc4ccccn4)cc3)n2c(C)n1 48310172 SOEMMPPIQPKQEB-UHFFFAOYSA-N 377.473 4.007 0 40 GIAB O=C(CN1CCc2sccc2C1)N1c2ccccc2OC[C@H]1c1ccccc1 57435549 JBMZTBWRJFGTRI-FQEVSTJZSA-N 390.508 4.273 0 40 GIAB CCN(CC)C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 58167037 WVNVBNFTAUAREF-UHFFFAOYSA-N 396.418 4.173 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 58202381 NPMJLSCRFLUSCY-NYRSABAFSA-N 387.483 4.333 0 40 GIAB COc1cc(C(=O)N(CCc2ccccc2)C2CCCC2)cc2c1OCCO2 58307442 UCLHKGLMLFIRRZ-UHFFFAOYSA-N 381.472 4.094 0 40 GIAB CSCC[C@@H](NC(=O)c1cccc2cccnc12)c1nc2ccccc2[nH]1 60538450 WFZOPDISJIBLOU-GOSISDBHSA-N 376.485 4.335 0 40 GIAB O=C1C[C@H](c2ccc(Cl)cc2)c2c(c(C(=O)O)cn2-c2ccc(F)cc2)N1 66087841 SOWSUSKNCXPVOE-OAHLLOKOSA-N 384.794 4.442 0 40 GIAB COc1ccc(-c2cc(C[C@@H]3C[C@H](NCc4ccncc4)C3(C)C)no2)cc1 67890048 HEEYSZJPTLMUNR-GCJKJVERSA-N 377.488 4.492 0 40 GIAB biogenic,in-vitro CCOc1ccc2cc(C(=O)N3CCCN(CC4CCCCC4)CC3)[nH]c2c1 69918818 UWMIXDNGLKDDNW-UHFFFAOYSA-N 383.536 4.295 0 40 GIAB Cc1ccc2oc(-c3nnc(-c4nc(-c5ccccc5)oc4N)o3)cc(=O)c2c1 72238715 WJYFAGXNAPUEII-UHFFFAOYSA-N 386.367 4.056 0 40 GIAB O=C(Cc1cccnc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 72349398 DBUCGMGQXBKPIY-UHFFFAOYSA-N 389.474 4.155 0 40 GIAB CC(=O)N1CCC(N2CCC[C@H](c3cccc(-c4cccc(F)c4)n3)C2)CC1 72350189 CWULNVYRYMRTQC-IBGZPJMESA-N 381.495 4.078 0 40 GIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)c2ccc(F)cc2)n1 72354629 FYRFGCRYEOUETE-GOSISDBHSA-N 396.853 4.496 0 40 GIAB Cc1nc2cc(NC(=O)c3ccc4c(ccn4C)c3)ccc2n1CCCN(C)C 79473625 XMLIEQDASCRELZ-UHFFFAOYSA-N 389.503 4.040 0 40 GIAB COCCn1ccc2c(NC(=O)c3cc(-c4cccs4)nn3C)cccc21 79494751 RZKNYPMDQAREIQ-UHFFFAOYSA-N 380.473 4.002 0 40 GIAB O=C(c1cccc2ccccc12)N1CCC[C@@H](c2nnc(C(F)(F)F)o2)C1 90590735 IHKTVNQHGDAPQV-CYBMUJFWSA-N 375.350 4.261 0 40 GIAB Cc1nc2n(c(=O)c1C)CN(C(C)C)CN2c1ccc(Oc2ccccc2)cc1 95481431 VLTQGIQWYACYKF-UHFFFAOYSA-N 390.487 4.430 0 40 GIAB C[C@@H](Sc1ccccn1)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)no1 96009119 IFZRTESSTULNBD-OLZOCXBDSA-N 376.482 4.390 0 40 GIAB O=C(c1ccco1)N1CCC(c2nc3ccc(-c4cccc(F)c4)cn3n2)CC1 96038204 JQPXRZWQJKVIRC-UHFFFAOYSA-N 390.418 4.148 0 40 GIAB Cc1oncc1C(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 96124448 HHHYQJSRNXUAMR-UHFFFAOYSA-N 377.429 4.497 0 40 GIAB CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 100062402 CUIYYSCXUREZKH-YCZSINBZSA-N 378.509 4.495 0 40 GIAB biogenic,in-vitro CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2c(O)occ(CN3CCCCCC3)c2=O)C1 100796940 PCYFMWKQBFRPDZ-WZONZLPQSA-N 388.552 4.122 0 40 GIAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(Br)cc1)n2C 100819102 QMPRIXCLJBBSCU-HTXNQAPBSA-N 375.291 4.360 0 40 GIAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OC)c(OC)c2)c1 103247998 FWCVTFJJLVUEDF-UHFFFAOYSA-N 376.840 4.348 0 40 GIAB COc1cc(OC)c(NC(=O)c2cc(C(C)C)n(-c3ccccc3)n2)cc1F 132748082 XJPSEQKETOIPOK-UHFFFAOYSA-N 383.423 4.404 0 40 GIAB Cc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1C 222526743 AXQBZUOBNBJKBW-UHFFFAOYSA-N 394.496 4.381 0 40 GIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3cccnc3)N21 222670942 FVAZVMPPMJHMDD-CDHQVMDDSA-N 375.501 4.247 0 40 GIAB CC[C@H](Oc1ccccc1C)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 223103563 DLYCMRHCDHCQMR-INIZCTEOSA-N 383.473 4.318 0 40 GIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C(C)C 223221763 DWQLRNBIXJMGOX-LEWJYISDSA-N 399.608 4.005 0 40 GIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223760971 NCFSROXRQHZLFS-UWJYYQICSA-N 384.495 4.090 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1ccccc1CN1CCCC1 224800712 FIBLDXGYTYAREH-QFIPXVFZSA-N 380.532 4.373 0 40 GIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225127485 LMXFFCBABPQSFG-QHCPKHFHSA-N 394.559 4.488 0 40 GIAB O=C(NC[C@](O)(c1ccoc1)c1cccs1)c1csc(-c2ccccc2)n1 253473397 UTEYDSYOEINYLX-FQEVSTJZSA-N 396.493 4.131 0 40 GIAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C3CC3)CC2)n1 257296372 RCOAELAFBINILL-SAABIXHNSA-N 378.520 4.462 0 40 GIAB O=C(c1cccc(O)n1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257321378 WBKRPPZSDHNWLZ-HNNXBMFYSA-N 397.862 4.039 0 40 GIAB COc1ccc(-c2cnc3n2C[C@@H]2CN(Cc4cccc(F)c4)C[C@@H]2C3)cc1 306125555 CTTOWBRNCXUOFD-OALUTQOASA-N 377.463 4.002 0 40 GIAB CCc1cccc2c1OCC[C@@H]2NC(=O)c1cccc(Oc2cnccn2)c1 605625081 DWLGTHUCXSSGGP-IBGZPJMESA-N 375.428 4.085 0 40 GIAB Cc1nc([C@H]2CCCCN2C(=O)c2cc3c(s2)-c2ccccc2OC3)no1 606225882 QGNDQNJJYIMPHM-OAHLLOKOSA-N 381.457 4.366 0 40 GIAB Cn1nc(C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CCCCC2)cc1O 622587839 PFQRHUSHJDFFPE-QGZVFWFLSA-N 381.398 4.196 0 40 GIAB COc1ccc(N(CCc2ccccc2)C(=O)c2nnn(C(C)C)c2C)cc1 1126325815 CEELZDFKFWYXTA-UHFFFAOYSA-N 378.476 4.066 0 40 GIAB c1cc(-c2cnc3nc(C4CCN(C[C@@H]5CCCOC5)CC4)ccc3c2)ccn1 2086893985 AJZFVRPHWJRKQL-SFHVURJKSA-N 388.515 4.298 0 40 GIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1sccc1C 684418 CFYXRCUEZUTKPG-SFHVURJKSA-N 398.513 4.465 0 40 GIAB Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1 1295324 ALBNESBXBIORDS-UHFFFAOYSA-N 388.294 4.277 0 40 GIAB Cc1cccc2cc3c(N)c(C(=O)Nc4ccc5c(c4)OCO5)sc3nc12 1342872 KHIPZROBDDUSJX-UHFFFAOYSA-N 377.425 4.321 0 40 GIAB CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(-c4ccco4)n3)cc2)CC1 1395009 KSVNEJFTEQYOHB-UHFFFAOYSA-N 396.447 4.054 0 40 GIAB CCCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1Cl 2272899 YYBXZZQADXOWIE-UYRXBGFRSA-N 395.890 4.129 0 40 GIAB CCCCNC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2299213 MEXHHLACAYSVEY-UHFFFAOYSA-N 393.878 4.339 0 40 GIAB CC(C)CCNC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 2629588 CIFNPRXCEQFBEX-UHFFFAOYSA-N 382.485 4.282 0 40 GIAB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ns2)cc1 4167370 SYHSJLWDXGMSFI-UHFFFAOYSA-N 399.497 4.031 0 40 GIAB COc1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)c(OC)c1 4173993 KNRLLCAVSXWAJH-UHFFFAOYSA-N 385.470 4.484 0 40 GIAB Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1C 4193207 FCMSCFOAKUCLTG-UHFFFAOYSA-N 387.483 4.480 0 40 GIAB Cc1cc(C)cc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]2C=CS(=O)(=O)C2)c1 5082493 JVRPYUKIXATQGZ-QSVDNLTKSA-N 399.556 4.164 0 40 GIAB CCN(CC)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(C)c1 5087730 JWAYVFHUNYTJGD-GOSISDBHSA-N 394.519 4.077 0 40 GIAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccco3)C[C@@H]21 5092949 HVXZSAMESAFWIJ-SFHVURJKSA-N 381.476 4.032 0 40 GIAB O=C(Nc1ccccc1F)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 5270255 MGXVKMAGAKFKSX-UHFFFAOYSA-N 390.336 4.307 0 40 GIAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 5413846 JDYLYTQNDFFRSB-LLVKDONJSA-N 392.546 4.106 0 40 GIAB CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1 5478584 HLELWOBUKKUKLD-UHFFFAOYSA-N 391.496 4.389 0 40 GIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC(C)(C)C)n3C)cc2C1 5776285 HJKZUPNKGGWEGH-GFCCVEGCSA-N 392.594 4.065 0 40 GIAB Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2cccs2)cc1Cl 6104555 XRSCRXWQHRUTHG-UHFFFAOYSA-N 392.937 4.041 0 40 GIAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3nc(N)sc3c2)cc1 7057280 ZFRDBPRVMGJLMQ-LBPRGKRZSA-N 383.473 4.186 0 40 GIAB O=C(c1ccc(Br)o1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 7348713 TWEVIGGBLCFNQI-LLVKDONJSA-N 375.178 4.220 0 40 GIAB Cc1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)n1C1CC1 8071604 FRSSRLZALHUKSZ-UHFFFAOYSA-N 392.282 4.026 0 40 GIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCc1ccc(-c2ccccc2)o1 8076161 MFEVNNHIOCHWKH-IBGZPJMESA-N 377.440 4.178 0 40 GIAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@@H]1CCCO1 8133073 GPMXXERPVNETOS-KGLIPLIRSA-N 399.541 4.134 0 40 GIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 8209495 IBZFZGBCLINEPX-UHFFFAOYSA-N 391.496 4.438 0 40 GIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2=O)cc1 8394705 PIZUAJXNBSVNKK-MRXNPFEDSA-N 392.455 4.028 0 40 GIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccc(N2CCCC2=O)c1 10322219 ZOCSEYCJMSFJOS-UHFFFAOYSA-N 396.450 4.380 0 40 GIAB O=C(/C=C/c1ccco1)Nc1nc(-c2ccc(Br)cc2)ns1 11914335 WGQPEUHGYKMFGO-BQYQJAHWSA-N 376.235 4.213 0 40 GIAB CCn1/c(=N\C(=O)c2ccc(OC)cc2OC)sc2cc(Cl)ccc21 12180824 RADAYXMBCYTBBG-CZIZESTLSA-N 376.865 4.134 0 40 GIAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4c(F)cccc4F)c3)cn2n1 12441168 YBYLBSCNHNQITN-UHFFFAOYSA-N 394.381 4.244 0 40 GIAB O=C(Nc1ccc(Cl)c2cccnc12)[C@@H]1CCCN(C(=O)c2cccs2)C1 12539027 ZFOPSKUJRQNTLP-CYBMUJFWSA-N 399.903 4.441 0 40 GIAB O=C(OCc1nc(-c2cccc(Cl)c2)no1)c1cncn1-c1ccc(F)cc1 12544543 BJRGRYVNAVVORT-UHFFFAOYSA-N 398.781 4.072 0 40 GIAB Cc1cc(-c2csc(CC(=O)NCc3ccco3)n2)c(C)n1CC(F)(F)F 12758118 SAOTVMDMJXLMSH-UHFFFAOYSA-N 397.422 4.243 0 40 GIAB CC(=O)NCCc1ccc(-c2csc(NCc3ccc(F)cc3)n2)s1 12866037 WEOJTBDRRKZLJW-UHFFFAOYSA-N 375.494 4.301 0 40 GIAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 12985304 XWGHKVUHTBYRHF-SNQZOLJRSA-N 396.918 4.469 0 40 GIAB CCOc1c(Br)cc(C(=O)Nc2nc3c(s2)CCC3)cc1OC 13022671 PQHADECETQRFMX-UHFFFAOYSA-N 397.294 4.054 0 40 GIAB COC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 15086594 LCNHNKBWDLZUHK-UHFFFAOYSA-N 386.757 4.196 0 40 GIAB O=C(COc1cccc2ccccc12)Nc1ccccc1C(=O)N1CCCCC1 16014260 RAAVTZQHWIBVFJ-UHFFFAOYSA-N 388.467 4.483 0 40 GIAB O=S(=O)(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc2c(c1)OCCCO2 16097213 LTVDTAWNAOGCCJ-UHFFFAOYSA-N 393.464 4.220 0 40 GIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cc(=O)c2ccccc2o1 17042959 YJNJEGTUMXFMJP-UHFFFAOYSA-N 395.465 4.189 0 40 GIAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(C)cc(C)c3)ccc21 17286798 SBHYYWKCULYUQZ-UHFFFAOYSA-N 386.517 4.048 0 40 GIAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)C3CCCCC3)C1)N2 19127568 UDBMEGBISFJZLT-IXDOHACOSA-N 380.483 4.001 0 40 GIAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(-c2cccc(F)c2)cc1 19578575 RCYUUNIMXNJWNG-UHFFFAOYSA-N 389.434 4.119 0 40 GIAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3n2)cc1 20609991 ITVMDHWTWILCOF-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB O=C1Nc2c(Cl)cccc2[C@@]12CC(O)=Nc1c2cnn1-c1cccc(Cl)c1 20745715 RBQDIHBSZNVDNI-LJQANCHMSA-N 399.237 4.409 0 40 GIAB COc1ccc(C2=NC3(CCCCC3)N(C(=O)c3cccc(Cl)c3)C2=O)cc1 21147576 UPCZPQIHVFNKJL-UHFFFAOYSA-N 396.874 4.481 0 40 GIAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)Oc2cccc(OC)c2)cc1OCC 22521690 GYEKZWWLUHVVJQ-CVEARBPZSA-N 387.476 4.137 0 40 GIAB Cc1cccn2c(=O)cc(CN3CCc4sccc4[C@H]3c3cccs3)nc12 23864631 KJTNKEBGTQHFIZ-FQEVSTJZSA-N 393.537 4.274 0 40 GIAB Cc1cc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)c2c(C)nn(C)c2n1 25052631 HGWGTICVXBKJOF-UHFFFAOYSA-N 398.510 4.321 0 40 GIAB Cc1ccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCC2)cc1 27663869 MFLHSVFYMMYIPT-NRFANRHFSA-N 386.923 4.371 0 40 GIAB Cc1cc([C@H](C)NC(=O)[C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1 32401791 CTJWKNKBUUVODX-RYUDHWBXSA-N 387.530 4.176 0 40 GIAB COc1ccc(N[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 32814539 YKHFJPMGGFEVBG-OAHLLOKOSA-N 392.496 4.182 0 40 GIAB CCC(C)(C)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 32904826 RXQADOPPMBFUSN-UHFFFAOYSA-N 398.887 4.198 0 40 GIAB O=C(NC1CCCCCC1)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33169571 BUPXCOQTFUZOES-MRXNPFEDSA-N 392.503 4.431 0 40 GIAB COc1ccc(Cc2nnc(C3CCN(C(=O)c4cccs4)CC3)s2)cc1 35597008 ISIJSVBSKJKPIY-UHFFFAOYSA-N 399.541 4.219 0 40 GIAB O=C(NCc1cccc2ccccc12)Nc1ccc(CC(=O)N2CCCC2)cc1 38709590 YZBWYLJYYUCJLS-UHFFFAOYSA-N 387.483 4.326 0 40 GIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CC3)c3nc4ccccc4n32)c(Cl)c1 39964152 YETICSGNGVPPDM-GOSISDBHSA-N 394.862 4.077 0 40 GIAB C[C@@H](OC(=O)c1cn(-c2ccc(Cl)cc2)nn1)c1nc2ccccc2s1 40082132 LFHAEDTXNSTWHT-LLVKDONJSA-N 384.848 4.448 0 40 GIAB Cc1sc2ncnc(SCCC(=O)NCCc3cccs3)c2c1C 40283471 VYSXJSBFZCTSIV-UHFFFAOYSA-N 377.560 4.211 0 40 GIAB O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 41612552 YONWGXJHDRXGKR-OAQYLSRUSA-N 391.515 4.144 0 40 GIAB CCc1ccc(-n2cc(C(=O)OCc3cccnc3)c3ccccc3c2=O)cc1 44167274 KFJBHEWZPUTZIJ-UHFFFAOYSA-N 384.435 4.305 0 40 GIAB COc1ccc(F)cc1[C@H](C)NC(=O)NC1CCN(Cc2cccc(C)c2)CC1 45743737 HDXBKAPVLHMDOH-KRWDZBQOSA-N 399.510 4.168 0 40 GIAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(Sc2nncs2)cc1 47417202 ZYWXRSBAJMCEHY-ZHACJKMWSA-N 375.500 4.102 0 40 GIAB O=c1c2cc(-c3ccccc3)sc2ncn1C[C@H](O)c1cc(F)ccc1F 51265265 WRLNHCHUNIDUKD-KRWDZBQOSA-N 384.407 4.137 0 40 GIAB Cc1ccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2C)cc1Cl 51317799 ICRGIZQOTFRJQL-UHFFFAOYSA-N 375.259 4.121 0 40 GIAB CCc1cccc2cc3c(nc12)OCCN(CCc1ccc(OC)c(OC)c1)C3 57718968 RYYIRPUEEDTENW-UHFFFAOYSA-N 392.499 4.252 0 40 GIAB CCCCc1csc(C(=O)Nc2cc3c(cc2Br)OCCO3)n1 58305176 IVHMWQBLHFEUAP-UHFFFAOYSA-N 397.294 4.272 0 40 GIAB O=C(NCCc1cccnc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 58391954 SKMVODOWOOBZAF-UHFFFAOYSA-N 378.398 4.065 0 40 GIAB O=C(CN1CCCC[C@H]1c1cccnc1)Nc1nc(-c2ccccc2)cs1 66091667 BGOVKFTUYRMSDD-IBGZPJMESA-N 378.501 4.371 0 40 GIAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 72349462 GTWJQMJJXQBGDO-QGZVFWFLSA-N 375.447 4.231 0 40 GIAB C[C@H](Cn1cnc2ccccc21)C(=O)N1CCC[C@H](COc2ccccc2F)C1 72390422 HFOBRZXSJFVXOR-MSOLQXFVSA-N 395.478 4.129 0 40 GIAB O=C(Cn1nc(-c2ccccc2F)ccc1=O)c1ccc(Cl)cc1Cl 72400987 ZDIGYWHZLGNVLT-UHFFFAOYSA-N 377.202 4.239 0 40 GIAB CC(C)(CC(=O)Nc1ccc(OCc2cccc(C#N)c2)c(Cl)c1)C(=O)O 78813878 HQBJQPRZHHJKSD-UHFFFAOYSA-N 386.835 4.230 0 40 GIAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C(C)C)cc1 79190413 KTLIKILWODXOHW-WIYYLYMNSA-N 378.424 4.372 0 40 GIAB biogenic O=C(C[C@H]1CC2(CCN(Cc3ccoc3)CC2)Oc2ccccc21)N1CCCC1 96053208 WXOROVCRWQPUKL-FQEVSTJZSA-N 394.515 4.193 0 40 GIAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C3CCCC3)Oc3ccccc32)cc1 96111877 LISBRHVXDUVUJO-UNMCSNQZSA-N 392.499 4.006 0 40 GIAB biogenic,in-vitro C[C@@]1(c2ccccc2F)C[C@H]1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 97162392 XTLDGBCQDRMMJH-IRLDBZIGSA-N 386.898 4.404 0 40 GIAB OCCCc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(F)cc1)N2 100706953 BEHCRXWCIATYTG-SFHVURJKSA-N 384.842 4.052 0 40 GIAB Cc1cccc(CCCNC(=O)COc2ccc(Br)c(C)c2)c1 218826188 WSIJHPJQQPVKBW-UHFFFAOYSA-N 376.294 4.194 0 40 GIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 222490788 OSYOYAWAHMQMGP-QHCPKHFHSA-N 394.559 4.486 0 40 GIAB CC[C@@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1OC)c1ccc(OC)c(C)c1 223193387 FHNGRXSIRAWXSU-LVMGUKCRSA-N 399.487 4.310 0 40 GIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 224020593 ZESVFJKMFRRWCS-UHFFFAOYSA-N 380.532 4.344 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3=CCCCC3)c2C)cc1 224080085 QJBRAVIVMLROGH-UHFFFAOYSA-N 398.528 4.334 0 40 GIAB COC[C@@H](C)NC(=O)c1ccc(OC)c(CSc2ccc(Cl)cc2)c1 224392170 CPDYTKLSCXACPF-CYBMUJFWSA-N 379.909 4.406 0 40 GIAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1 224557054 AVASJOQKUBNEHI-UHFFFAOYSA-N 388.489 4.015 0 40 GIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(Cl)cc1F 224947113 BPYBLNWDZZOJLS-UHFFFAOYSA-N 380.206 4.455 0 40 GIAB CCOC1(C(=O)Nc2ccc(OCCN3CCC(C)CC3)cc2)CCCCC1 225709105 AWWISVDLTAZRAH-UHFFFAOYSA-N 388.552 4.475 0 40 GIAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225709119 CXOUFWXVWQRWFH-UHFFFAOYSA-N 394.543 4.167 0 40 GIAB COc1ccc(-c2cnc3n2C[C@H]2CN(Cc4cccc(F)c4)C[C@@H]2C3)cc1 306125556 CTTOWBRNCXUOFD-RBUKOAKNSA-N 377.463 4.002 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 408616724 ASXMFZGZMPYXOO-UHFFFAOYSA-N 392.908 4.075 0 40 GIAB O=C(NC(=S)Nc1ccccc1O)c1cccc(OCc2ccccc2)c1 408622528 PVFAAZQENUEXKG-UHFFFAOYSA-N 378.453 4.098 0 40 GIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(CC)cc2)cc1 408628242 RIBJEJSXUCWBJX-UHFFFAOYSA-N 384.501 4.333 0 40 GIAB CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408673412 WVKUKSQJGIUUFI-INIZCTEOSA-N 381.472 4.341 0 40 GIAB O=C1N/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)N1Cc1ccccc1F 409076011 WLWLABMNSWBORX-WOJGMQOQSA-N 380.350 4.318 0 40 GIAB CCOC(=O)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(C(=O)OC)cc1)N2 409189967 OPWVURFOBYJLDC-JRGCBEDISA-N 395.455 4.284 0 40 GIAB COc1ccc2[nH]cc(C3CCN([C@H](C(=O)O)c4ccc(F)cc4)CC3)c2c1 514728386 DIJRKVYJTKUTTO-NRFANRHFSA-N 382.435 4.321 0 40 GIAB Cc1ccc2sc(CN(C)c3ccc(C(=O)N4CCOCC4)cc3C)nc2c1 528423860 PDGCQTCAPKOXTP-UHFFFAOYSA-N 395.528 4.022 0 40 GIAB COc1ccc(-c2nc(C)c([C@@H](C)N[C@H]3CCc4nc(C)ncc4C3)s2)cc1 531691003 TWJIEEMYTKKARS-ACJLOTCBSA-N 394.544 4.434 0 40 GIAB O=C(O)c1ccc(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)nc1 570026415 ACYKRGLGNRTRFZ-UHFFFAOYSA-N 385.379 4.373 0 40 GIAB Cn1ccc(CCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)n1 585085639 LCEDRZUTLIVHIW-UHFFFAOYSA-N 388.924 4.022 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2cccs2)s1)c1ccc(C(F)(F)F)nc1 585148318 YMQXNLRLQRVRPT-NSHDSACASA-N 398.431 4.354 0 40 GIAB CCn1nccc1[C@@H]1OCC[C@H]1C(=O)NCC1(Cc2ccccc2)CCCCC1 597520822 LQZZOVIDSKEHOS-IFMALSPDSA-N 395.547 4.290 0 40 GIAB C[C@H](NCc1cnc(C2CC2)o1)c1nc(-c2ccc(Br)cc2)no1 628251167 VNSLGLJNNCVXNS-JTQLQIEISA-N 389.253 4.215 0 40 GIAB CCn1nccc1[C@@H]1OCCC[C@H]1CN1CCC(C(=O)c2ccc(C)cc2)CC1 667534627 HDWSLWYGXQSJBC-XUZZJYLKSA-N 395.547 4.274 0 40 GIAB COc1ccc(-c2nc(C(=O)Nc3cnc(F)c(Cl)c3)cs2)cc1OC 1134112083 OWAYNWQJALLLJT-UHFFFAOYSA-N 393.827 4.267 0 40 GIAB CC(C)c1ccc(CN2CCC3(CC2)CC(NC(=O)CC2CCOCC2)C3)cc1 2056225791 BWPAIHDSGNFVPN-UHFFFAOYSA-N 398.591 4.488 0 40 GIAB Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12 634023 XGBMFMCOPYPJKR-UHFFFAOYSA-N 395.846 4.445 0 40 GIAB CC[C@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C(=O)OC)C1 669309 IWQBHDKBXLDIBW-JTQLQIEISA-N 378.881 4.350 0 40 GIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(CNc2ccc(F)cc2)o1 917170 ZCLGRMDCEKGNIE-CYBMUJFWSA-N 386.452 4.249 0 40 GIAB COc1ccc(C)cc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3 930034 BWFGXNZYASGZPE-UHFFFAOYSA-N 396.468 4.320 0 40 GIAB Clc1ccc(-c2csc(N3CCN(c4ncccn4)CC3)n2)c(Cl)c1 1426209 CCYONDVESMAYBR-UHFFFAOYSA-N 392.315 4.234 0 40 GIAB CCCc1cc(=O)n(CCCc2ccccc2)c(=O)n1CCCc1ccccc1 1749072 QRNAOKHBJRFTJQ-UHFFFAOYSA-N 390.527 4.228 0 40 GIAB CS(=O)(=O)c1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1 1859076 ZYFXGWRDLQHTJT-UHFFFAOYSA-N 397.452 4.193 0 40 GIAB CSc1nc(NC[C@@H](C)O)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2211445 WPFZTWAVHQVYTM-SNVBAGLBSA-N 388.562 4.366 0 40 GIAB CC(C)(C)OC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2254021 VVPBTGVUBMGFIJ-UHFFFAOYSA-N 392.434 4.309 0 40 GIAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(F)c(Cl)c1 3316764 WCHOVZYRKIFZGO-UHFFFAOYSA-N 392.839 4.203 0 40 GIAB O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)c1c(ccc3ccccc13)N2 4459124 YOGMKOLYLHCAIH-KRWDZBQOSA-N 375.815 4.107 0 40 GIAB O=C1N[C@@H](c2ccc(F)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4525925 MIBJTYLEARBBCS-HXUWFJFHSA-N 393.487 4.300 0 40 GIAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21 4734690 XTUHUHBELCEMSZ-DEOSSOPVSA-N 396.446 4.475 0 40 GIAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(OC)cc1 5100976 ISDLNOIJFYBISX-FQRUVTKNSA-N 377.421 4.172 0 40 GIAB CCCCCCc1ccc(-c2csc(NC(=O)c3ccc(=O)[nH]n3)n2)cc1 5903300 VSFDBEOLFJKAFE-UHFFFAOYSA-N 382.489 4.269 0 40 GIAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4)cc3n2)cc1Cl 5942655 HFWDKYAEZQCTDJ-UHFFFAOYSA-N 392.846 4.400 0 40 GIAB COc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccsc2)cc1 6679353 JRMNTEYAGGNEOF-PXAZEXFGSA-N 385.514 4.414 0 40 GIAB CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 6680652 NJIQZBWVAXSQGU-UHFFFAOYSA-N 398.937 4.074 0 40 GIAB CC(C)n1c(S[C@H](C)C(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O 7236831 ADAQOANFKRRFRA-MRXNPFEDSA-N 395.528 4.117 0 40 GIAB CCc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1 7424683 PAEDWNPKTIAMND-UHFFFAOYSA-N 380.473 4.385 0 40 GIAB COc1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 7489619 PPJLYQXZROQYIM-UHFFFAOYSA-N 382.485 4.090 0 40 GIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 7640180 CQWIVBIRXOHXHL-UHFFFAOYSA-N 386.451 4.498 0 40 GIAB O=S1(=O)c2cccc3cccc(c23)N1Cc1ncc(-c2ccc(F)cc2)o1 8006942 FMKXZHLAEABINN-UHFFFAOYSA-N 380.400 4.343 0 40 GIAB COc1ccc(OC)c(NC(=O)c2ccccc2OCCOc2ccccc2)c1 8158142 HINJSDKQGBIBRW-UHFFFAOYSA-N 393.439 4.414 0 40 GIAB Cc1ccc([C@@H](O)c2cc3c(cc2NC(=O)c2cccs2)OCCO3)cc1 9584614 BCDMJTTYQGAMFY-HXUWFJFHSA-N 381.453 4.162 0 40 GIAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)Cc2cn3ccsc3n2)n1 12547537 IDBDFZFJOFJNPY-UHFFFAOYSA-N 393.497 4.490 0 40 GIAB COc1ccc(CN2CCC(c3noc(-c4ccncc4)n3)CC2)c(C)c1C 12668939 NOTDNUONDCKHQV-UHFFFAOYSA-N 378.476 4.137 0 40 GIAB Cc1cc(Cl)ccc1NC(=O)COCC(=O)Nc1ccc(Cl)cc1C 12733988 QMFQXJKMDIXWGT-UHFFFAOYSA-N 381.259 4.204 0 40 GIAB O=C(CSCCc1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1 12764434 YNLMLRLWQSOHGB-UHFFFAOYSA-N 380.469 4.446 0 40 GIAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(Oc2ccccc2)cc1 12789374 GRQWUUAGIOTPGR-UHFFFAOYSA-N 395.488 4.311 0 40 GIAB COCCc1ccc(-c2csc(NC(=O)Cc3noc4ccccc34)n2)cc1 12798452 VIYZGWFVQKHRLD-UHFFFAOYSA-N 393.468 4.321 0 40 GIAB CN(C)[C@H](CNC(=O)c1ccc(C2SCCS2)cc1)c1cccc(F)c1 12855764 VTNQAKYPNQGBIH-GOSISDBHSA-N 390.549 4.337 0 40 GIAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(-c3ccc(F)cc3)no2)c1 12871430 IOHVVYJJQSROFF-GOSISDBHSA-N 383.423 4.230 0 40 GIAB O=C(c1ccc(Cl)cc1)N1CCN(Cc2coc(-c3ccc(F)cc3)n2)CC1 12910120 IKBXHXYSSGVDSX-UHFFFAOYSA-N 399.853 4.092 0 40 GIAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(-n4cccn4)cc3)c2cc1Cl 12979862 VAQQWZFSEFDZHR-UHFFFAOYSA-N 394.814 4.298 0 40 GIAB C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 13003563 MUFNTNHXSZKIGK-NSHDSACASA-N 393.317 4.098 0 40 GIAB COCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)cc1 13127012 GZHLPYHFGKMKBH-FQEVSTJZSA-N 397.862 4.017 0 40 GIAB O=C(COc1ccccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 18241149 XYJKQJSCQJQMTK-CALCHBBNSA-N 397.858 4.281 0 40 GIAB Cc1cc(-c2snnc2C2CCN(Cc3ccc(F)c(F)c3)CC2)on1 19120818 NVDLSSWYRYASEJ-UHFFFAOYSA-N 376.432 4.159 0 40 GIAB COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3OC2=O)cc1OC 19126612 LAAKBJDHQAJRHH-UHFFFAOYSA-N 392.455 4.426 0 40 GIAB CN1CCN(C(=O)C2CCCC2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 19589468 AGKJAOMRQCTKHI-FQEVSTJZSA-N 396.556 4.065 0 40 GIAB CN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)c1cc(C2CC2)on1 19590814 RLNXNAKRMOPUNK-DWLFOUALSA-N 397.494 4.174 0 40 GIAB CCn1cc(-c2cc(C(=O)Nc3ccccc3-c3ccc(OC)cc3)no2)cn1 19665233 RUUBRCMEEHBNOO-UHFFFAOYSA-N 388.427 4.486 0 40 GIAB Cc1ccc([C@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc1 20632501 NGVWDEXHLJFUAA-MRXNPFEDSA-N 380.517 4.484 0 40 GIAB COc1ccccc1[C@@H](C)NC(=O)CCc1ncc(-c2c(F)cccc2F)o1 21381277 OMSDIMUUHXOVCM-CYBMUJFWSA-N 386.398 4.438 0 40 GIAB Cc1cc(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)c(C)s1 21867559 FUXJXIGKPIBDDL-UHFFFAOYSA-N 379.532 4.050 0 40 GIAB Cc1noc(C)c1COc1cccc(C(=O)N(C)CCOc2ccccc2)c1 21922148 SQGJGDZDDVKSEI-UHFFFAOYSA-N 380.444 4.021 0 40 GIAB CCn1cc(C(=O)N[C@@H](C)c2ccc(SC)cc2)c(=O)c2cc(OC)ccc21 22236079 FDGQPVHQCISFFH-AWEZNQCLSA-N 396.512 4.243 0 40 GIAB O=C(NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1 25740495 HNSSQVMRWSLTKG-UHFFFAOYSA-N 395.261 4.167 0 40 GIAB Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(OCc2ccccc2)cc1 26770394 URFOIRPDEFEUBO-HXUWFJFHSA-N 388.467 4.364 0 40 GIAB C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)n1cc(Br)cn1 28224653 ZILOAKYGAPVRLE-CYBMUJFWSA-N 398.260 4.076 0 40 GIAB NC(=O)N[C@@H](CC(=O)NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1 32468599 UMOFGYWFKRJBTA-IBGZPJMESA-N 399.922 4.068 0 40 GIAB CCOc1ccc(Br)cc1S(=O)(=O)Oc1cc(C)cc(C)c1 32602113 XYIWEVPROIIWKD-UHFFFAOYSA-N 385.279 4.232 0 40 GIAB C[C@H](NC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2 32678972 KXRVBFQQROBUNX-AWEZNQCLSA-N 397.402 4.260 0 40 GIAB CC(C)(CNC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCOCC1 32731897 OWFGPHKUTKDHMW-UHFFFAOYSA-N 397.302 4.094 0 40 GIAB COc1ccc(CN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)C2CC2)cc1 32743336 BZQPCJYBMDOZBG-ZJSXRUAMSA-N 381.516 4.115 0 40 GIAB O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc2ccccc2o1 32930187 UAJOTLAZRVWRGD-UHFFFAOYSA-N 389.377 4.245 0 40 GIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2ccc(Br)cc2)o1 36245269 ZINORMBPORUWAB-UHFFFAOYSA-N 398.216 4.131 0 40 GIAB O=C(CSc1ccccc1Cl)N1CCC[C@@H]1c1nnc2n1CCCCC2 40080189 LLYCPIFQBCRXFA-OAHLLOKOSA-N 390.940 4.114 0 40 GIAB COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cc(F)cc(F)c2)cc1OC 40287100 UQKUPAUKYAYJII-OAHLLOKOSA-N 385.370 4.291 0 40 GIAB COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cc(F)ccc2F)c(OC)c1 40287466 CIPHVPTVVDKIMR-CQSZACIVSA-N 385.370 4.291 0 40 GIAB CC[C@H](C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1)c1ccccc1 43983289 CNXTVYAZCIFLCB-NRFANRHFSA-N 380.488 4.207 0 40 GIAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccccc2)C1 44803844 RRBMZHDGTCTQRU-QGZVFWFLSA-N 390.487 4.274 0 40 GIAB CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1 53315851 IUJPRHYURXXROU-CQSZACIVSA-N 384.505 4.065 0 40 GIAB C[C@@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 58023110 DRVHCUHCUMQSLH-VGSWGCGISA-N 385.467 4.246 0 40 GIAB CCN(CC)[C@@H](CNC(=O)N(C)Cc1cccc(OC(F)F)c1)CC(C)C 58161817 LCBDGIJKTXXCTM-QGZVFWFLSA-N 385.499 4.186 0 40 GIAB CC(=O)c1ccc(NC(=O)c2cc(O)c(OCc3cccc(Cl)c3)cn2)cc1 61718498 GUCCXPBIHCENJW-UHFFFAOYSA-N 396.830 4.475 0 40 GIAB Cc1ccc(F)c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1N 64191981 HUROWBNALOFHIA-UHFFFAOYSA-N 395.312 4.142 0 40 GIAB Cc1ccc2nc(C)c(C(=O)N3CCC[C@@H](C(=O)NC4CCCCC4)C3)cc2c1 68027980 VDJUJRJZZMQGOM-GOSISDBHSA-N 393.531 4.153 0 40 GIAB COc1ccc(O[C@H](C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1 80344419 HACSIKPMDLPBSH-QFIPXVFZSA-N 393.439 4.471 0 40 GIAB O=C(c1ccc(Cl)cc1F)c1ccccc1CN1CCC2(CC1)OCCO2 85651602 NYWSZPXBSGHRFL-UHFFFAOYSA-N 389.854 4.049 0 40 GIAB O=C(Nc1ccccc1C(F)(F)F)N1CC(c2nc(-c3ccsc3)no2)C1 90567318 UVPUPTXDDFNZLB-UHFFFAOYSA-N 394.378 4.448 0 40 GIAB Cc1cc(S(=O)(=O)NC2(c3ccc(Cl)cc3)CCOCC2)sc1C 95983793 ROGZYOCNBLBDGE-UHFFFAOYSA-N 385.938 4.003 0 40 GIAB Cc1ccccc1-c1nc(C)c(CNC(=O)Cc2noc3ccccc23)s1 96024515 LJFVBDROPOWIPQ-UHFFFAOYSA-N 377.469 4.427 0 40 GIAB O=C1[C@@H]2C[C@@H](CN2Cc2ccc3ccccc3n2)Oc2ccccc2N1CC1CC1 96111799 FAGAIQLZSGSZSN-REWPJTCUSA-N 399.494 4.013 0 40 GIAB biogenic,in-vitro COC(=O)c1sc2nc(C)nc(Oc3cncc(Br)c3)c2c1C 97002072 BSYIPRMXWVEXGO-UHFFFAOYSA-N 394.250 4.045 0 40 GIAB COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2 100425770 CFXQFUVMHZFLRW-SFTDATJTSA-N 385.552 4.213 0 40 GIAB COc1ccccc1CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1OC)C2 100425947 WLXFMNYEOGPPBF-WOJBJXKFSA-N 394.515 4.019 0 40 GIAB CCCCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 216277114 VXXQWZOSIHWDEO-UHFFFAOYSA-N 386.517 4.265 0 40 GIAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2ccccc2Cl)cc1OCC 219052712 SDTRUNTZNLWUKQ-CQSZACIVSA-N 377.868 4.221 0 40 GIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1ccc(C)cc1C)CC(C)(C)O2 219534549 CJSYLOFEXNJXAA-QFBILLFUSA-N 383.488 4.498 0 40 GIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223754070 LTIRDFOATUGJRK-KRWDZBQOSA-N 386.923 4.134 0 40 GIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224547536 GIZIOXSVMQAPHX-JOCHJYFZSA-N 380.532 4.117 0 40 GIAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCCC3)o2)c(OC)c1 224935818 KLYZPQAWSWNPHT-UHFFFAOYSA-N 378.428 4.262 0 40 GIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225214276 SZPHLVPMIOCBMB-LJQANCHMSA-N 398.572 4.008 0 40 GIAB CCc1cccc(C)c1NC(=O)Cn1ccc(=O)c2cc(Br)ccc21 225727404 TZLBBHYSBMVRBU-UHFFFAOYSA-N 399.288 4.274 0 40 GIAB O=C(Cc1c(F)cccc1Cl)N1CC[C@@H](c2noc(-c3ccsc3)n2)C1 238948901 WRSQAWQAHNMDKF-LLVKDONJSA-N 391.855 4.149 0 40 GIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 245228059 ANJPOAVGPAPQDL-KGVIQGDOSA-N 379.500 4.380 0 40 GIAB Cc1ncc(CN2CCO[C@H](c3cccc(Cc4ccccc4F)n3)C2)s1 257267180 MGFXCMUAJMUYIC-NRFANRHFSA-N 383.492 4.150 0 40 GIAB COc1ccc(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c(OCC(=O)O)c1 257302625 SDPULGYYPGIBTC-UHFFFAOYSA-N 398.434 4.484 0 40 GIAB O=C(c1cccnn1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257307600 SZKPQFRIMHTSKH-GOSISDBHSA-N 382.851 4.076 0 40 GIAB O=C(Nc1nccs1)C1(Cc2cccc(-c3ccncc3)c2)CCOCC1 257343960 ZVCLHCRPCLXTDH-UHFFFAOYSA-N 379.485 4.183 0 40 GIAB CC(C)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc1 408553913 RLZNPFXSXCYLKI-MRXNPFEDSA-N 396.512 4.269 0 40 GIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(=S)N2CCCC2)cc1 409234783 MLESBFDUVMNUBD-UHFFFAOYSA-N 388.920 4.437 0 40 GIAB C[C@H](Cc1cncc2ccccc12)c1nc(C[C@H]2COc3ccccc3O2)no1 515526461 ISICKKMFOFSLML-QAPCUYQASA-N 387.439 4.347 0 40 GIAB O=C1CCc2cc(C(=O)NCC3(c4cccs4)CCCCC3)c(F)cc2N1 531757459 PXWOWEFHIYPSMB-UHFFFAOYSA-N 386.492 4.404 0 40 GIAB O=C(NCc1nccnc1-c1ccoc1)c1ccc2noc(-c3ccccc3)c2c1 575621344 VJKYCPJNKVGRIB-UHFFFAOYSA-N 396.406 4.475 0 40 GIAB Cc1nc(CN2C(=O)CC[C@]23CCCN(CC2CCCCC2)CC3)cs1 585099982 BWLKHYVIDDPUFQ-NRFANRHFSA-N 375.582 4.379 0 40 GIAB Cc1ncc(CN2CC[C@@]23CCCN(C(=O)c2ccc4ccccc4c2)C3)s1 585101895 KPBPEMOMPGBDHE-HSZRJFAPSA-N 391.540 4.485 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)cc1)c1ccc(OC(F)(F)F)cc1 585147948 JWLFQZHXSSQDMZ-QGZVFWFLSA-N 391.345 4.309 0 40 GIAB Cc1nc(Nc2ncccc2C)cc([C@H]2CCN2C(=O)/C=C/c2ccccc2)n1 585292901 UFDYYNULUBIMCN-CTDFXDFQSA-N 385.471 4.219 0 40 GIAB CC(C)CCn1c(COc2ccccc2)nnc1Sc1ncnc2c1CCC2 590492039 ZBDWGCATAFJFJI-UHFFFAOYSA-N 395.532 4.333 0 40 GIAB C[C@@H]1NCCO[C@H]1c1ccc(-c2cc(F)ccc2OC[C@H]2CCCCO2)cc1 629696566 XCUDXSFUBKFUPE-LERMDLETSA-N 385.479 4.490 0 40 GIAB Cc1cccc(C)c1[C@@H]1CCCN1C(=O)NCCc1cnc2c(Cl)cnn2c1 661250693 CQFNPBKVJZPYRO-SFHVURJKSA-N 397.910 4.089 0 40 GIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H](C)n1ccc(C(F)(F)F)n1 1533742987 GCUSGJQCLOQCOW-WDEREUQCSA-N 382.411 4.292 0 40 GIAB COC(=O)c1cnc(SCC=C(C)C)n(-c2ccc(C(F)(F)F)cc2)c1=O 2087110374 TZBJRZGAHTVBEO-UHFFFAOYSA-N 398.406 4.096 0 40 GIAB Cc1nccn1[C@H]1C[C@H]2CN(C3CCCCC3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242849 VTLOJAUEIQQIIB-MXNKGDRCSA-N 380.536 4.250 0 40 GIAB CCOc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)cc1 793608 IIKLXUMHNDYQQF-UHFFFAOYSA-N 388.537 4.475 0 40 GIAB COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NC1CCCC1 876884 NANXKZPVVSSXFF-GYHWCHFESA-N 378.428 4.052 0 40 GIAB COc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1OC 999574 FELCZJPVKOMVNP-UHFFFAOYSA-N 388.217 4.380 0 40 GIAB biogenic Cc1cc2c(ncn2C)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 1385947 XGBGTSXNYWDSHT-UHFFFAOYSA-N 383.395 4.010 0 40 GIAB CCCCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 1935143 ALTWKBOVBLGLOB-GXDHUFHOSA-N 397.471 4.242 0 40 GIAB COc1ccc(OC)c(CNc2nc3ccccc3n2CCN2CCCCC2)c1 2387272 SXXXSTPMDGKOCH-UHFFFAOYSA-N 394.519 4.152 0 40 GIAB CC(C)(C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 2475876 JIXDCQSAGJBMPA-PSASIEDQSA-N 390.793 4.318 0 40 GIAB Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3 2687549 RQGOGOSXLFSHRP-UHFFFAOYSA-N 388.492 4.059 0 40 GIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1NC(=O)c1ccco1 3483249 QBIWSPIJZHQHOA-UHFFFAOYSA-N 393.395 4.100 0 40 GIAB CCOc1ccc(-c2ccc(SCC(=O)Nc3nc(C)cs3)nn2)cc1 4365421 QSZBGAUOWNDMIL-UHFFFAOYSA-N 386.502 4.038 0 40 GIAB CCOc1ccccc1NC(=O)Nc1cc(C)cn(Cc2ccc(F)cc2)c1=O 5000864 NWFSFVYCTKMPAR-UHFFFAOYSA-N 395.434 4.387 0 40 GIAB Fc1ccccc1-c1nnc2n1N=C(c1cccc(Br)c1)CS2 5025293 IYJBTRKJYFPUMM-UHFFFAOYSA-N 389.253 4.205 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)c(C)c1 5136571 JCYFFQQWYQCSGD-UHFFFAOYSA-N 386.517 4.039 0 40 GIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc2ccccc12 5211134 RSCOQCHOEYFHLD-UHFFFAOYSA-N 399.450 4.438 0 40 GIAB CC[C@H](CO)Nc1nc(SC(C)C)nc2sc3c(c12)CC(C)(C)OC3 5477956 ZJLXNLNPXXKRHM-LLVKDONJSA-N 381.567 4.226 0 40 GIAB COc1ccc(CCNC(=O)c2ccccc2CCc2ccccc2)cc1OC 5514360 QBCFJLANFPHTSU-UHFFFAOYSA-N 389.495 4.462 0 40 GIAB CCN1CCN(c2c(Cl)cccc2NC(=O)Cc2ccc(Cl)cc2)CC1 6570021 AVTVJUGNGYUOSL-UHFFFAOYSA-N 392.330 4.317 0 40 GIAB COc1ccc(C(C)=O)cc1Cn1nc(-c2cccs2)c2ccccc2c1=O 7023933 LPZMIQMBIZTAQN-UHFFFAOYSA-N 390.464 4.385 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 7071378 BFBXPTVJPQEADJ-AYCSXLNKSA-N 391.489 4.099 0 40 GIAB C[C@H]1Sc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2NC1=O 7813979 VJFRVBFVSFTZBO-HCVBEMKVSA-N 399.512 4.062 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(C)cc(C)c1 7939853 HGZYSEHWVRKECY-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@H](C)c1cc2ccccc2o1 8160612 IOEASUWJRQIIRQ-OAHLLOKOSA-N 392.484 4.291 0 40 GIAB COc1ccc(OCC(=O)N(Cc2cccs2)c2ccc(OC)cc2)cc1 8586675 MQOXOKMLQOJAGG-UHFFFAOYSA-N 383.469 4.378 0 40 GIAB O=C(C1CC1)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1 9037666 GXGUNJIKHWMASO-UHFFFAOYSA-N 378.516 4.136 0 40 GIAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCCC1)c1ccc(Cl)cc1 9072739 YLOJLHOPGKTHDI-AWEZNQCLSA-N 389.908 4.091 0 40 GIAB O=C(Nc1ccncc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 9341296 BGXPMFNLBJSCFD-SMDDNHRTSA-N 393.394 4.252 0 40 GIAB COc1cc(C)cc2oc(=O)c(CC(=O)Nc3nc4ccccc4s3)c(C)c12 9353124 NGDWEUXUOPHJQU-UHFFFAOYSA-N 394.452 4.209 0 40 GIAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccncc2)cc1 9461671 MZULNHULEHVHOY-UHFFFAOYSA-N 399.450 4.087 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2Cc3cc(Cl)ccc3O2)c(OC)c1 9549935 UXGMBKBMBGWKFP-YLJYHZDGSA-N 387.863 4.024 0 40 GIAB COc1ccc2c(c1)N[C@]1(CCCN(C(=O)[C@@H]3CC=CCC3)C1)c1cccn1-2 12117308 OESVXDDTYGKPCM-HXOBKFHXSA-N 377.488 4.085 0 40 GIAB CC[C@@H](C(=O)Nc1nnc(Cc2cccc(F)c2)s1)n1cnc2ccccc21 12148322 NWMWGNINFDXINH-INIZCTEOSA-N 395.463 4.208 0 40 GIAB CSc1ccccc1NC(=O)[C@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12284430 AVGQJQYBDHGSSJ-IRXDYDNUSA-N 397.544 4.086 0 40 GIAB CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C 12413649 ZBTMWRWNWUVQHQ-WOJGMQOQSA-N 397.500 4.108 0 40 GIAB O=C(/C=C/c1nc2ccccc2s1)NC[C@@H](c1cccs1)N1CCCC1 12815064 VTLACJUJOQLOTL-SCOAYWHSSA-N 383.542 4.324 0 40 GIAB CC[C@H](OC(=O)c1ccccc1Nc1ccc(F)cc1)C(=O)Nc1cc(C)on1 12885066 ANMSTXZQHILCHK-SFHVURJKSA-N 397.406 4.440 0 40 GIAB COc1cc(/C=C/C(=O)Oc2ccc(Cl)c(Cl)c2)cc2c1OCCO2 12886736 XFPZFUAXIUQNOE-GORDUTHDSA-N 381.211 4.392 0 40 GIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1 12996840 UZTGVBVNAACPLX-HXUWFJFHSA-N 388.423 4.004 0 40 GIAB CCN(CC)c1ccc(NCc2cc3cc(OC)c(OC)cc3[nH]c2=O)c(C)c1 13086677 BJZGUAPWGMWTBD-UHFFFAOYSA-N 395.503 4.312 0 40 GIAB Cc1cc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)ccc1N1CCCC1 14347972 GIIMIEMLRBQFCN-SFHVURJKSA-N 377.488 4.125 0 40 GIAB CC(=O)N[C@H](CC(=O)N1CCC[C@H]1c1ccc(C)c(C)c1)c1ccc(F)cc1 19213702 YPBIFXMXVJCQFW-YADHBBJMSA-N 382.479 4.374 0 40 GIAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CC2)C1 19449021 WJXFWGBLJVQPHW-QHCPKHFHSA-N 396.556 4.111 0 40 GIAB CCc1cccc2cc([C@@H]3N4CCC[C@@H](C4)c4nc5ccccc5n43)c(=O)[nH]c12 19523022 SOQNXZHHPATRIV-BXKMTCNYSA-N 384.483 4.180 0 40 GIAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCCC[C@H]1CN1CCCCCC1 19561086 PFCJEUUINFJEST-IBGZPJMESA-N 398.576 4.384 0 40 GIAB COc1cccc(Cc2cc(C)nc([C@H]3CCCN3Cc3cnn(C)c3)c2)c1 19692014 DARIAIDVLDXRCU-HSZRJFAPSA-N 376.504 4.060 0 40 GIAB O=C1N/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1ccccc1F 20036286 OVDGXFSHDWGRIV-WOJGMQOQSA-N 380.350 4.318 0 40 GIAB COc1cc(NC(=O)c2ccco2)c(-c2nc(-c3ccccc3)no2)cc1OC 20722146 QXEYOJFGSBEGID-UHFFFAOYSA-N 391.383 4.266 0 40 GIAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C)cc1 20893165 NUOPDLYCTNLEMB-UHFFFAOYSA-N 392.503 4.066 0 40 GIAB CCOc1ccc(/C=C/C(=O)OCc2cnn(-c3ccccc3)c2)cc1OC 22132503 CZNFKKDCKPSOMT-ZRDIBKRKSA-N 378.428 4.036 0 40 GIAB O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1-c1cccc2ccccc12 22607910 LOQZWLREBNLLAY-UHFFFAOYSA-N 389.418 4.249 0 40 GIAB Cc1nc2sc([C@H](c3ccccc3F)N3CCc4ccccc4C3)c(O)n2n1 22627413 HBVYUWPVYHHOAG-SFHVURJKSA-N 394.475 4.092 0 40 GIAB Cc1ccc(CN2CCN(C(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)CC2)cc1 23237096 JRIQWWIAPADBQL-LJQANCHMSA-N 395.547 4.092 0 40 GIAB Cc1[nH]c2ccc(F)cc2c1CC(=O)NC[C@@H](c1ccccc1)N1CCCC1 24556138 LICSFZVQSLREQG-QFIPXVFZSA-N 379.479 4.111 0 40 GIAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc2c(c1)OCCO2 28237231 QJHLCGIMKSSBKN-UHFFFAOYSA-N 397.862 4.225 0 40 GIAB CCN(Cc1ccccc1)C(=O)c1csc(-c2cccc(OC)c2OC)n1 29507359 LEJZKXFNZVGJJJ-UHFFFAOYSA-N 382.485 4.490 0 40 GIAB COc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)cc1Cl 29936596 AEFHVKZTWAJPMA-UHFFFAOYSA-N 397.258 4.214 0 40 GIAB CN(C)[C@H](CNS(=O)(=O)c1ccccc1-c1ccccc1)c1cccc(F)c1 32759006 ZJJAWPOAZRTYHU-OAQYLSRUSA-N 398.503 4.074 0 40 GIAB O=C1O[C@H](C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)Cc2ccccc21 36395788 WXWIQOCPGISDTM-GOTSBHOMSA-N 397.430 4.420 0 40 GIAB CCc1ccc(-n2c(S[C@@H](C)c3nnc(C)o3)nc3ccccc3c2=O)cc1 40152419 JMTYMOFCEMAXKP-ZDUSSCGKSA-N 392.484 4.493 0 40 GIAB O=C(CCCOc1ccccc1Br)N1CCC[C@H]1c1ccncc1 48196333 FAYVCNATIOAJKM-KRWDZBQOSA-N 389.293 4.367 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)SCc1ccccc1 48356108 ORNJLOUYXOTJDJ-IBGZPJMESA-N 393.556 4.486 0 40 GIAB Cc1cc(C(=O)N[C@H]2CCCOc3ccc(F)cc32)c(C)n1CC(F)(F)F 53366897 WLWINDWBZRRIJV-INIZCTEOSA-N 384.373 4.450 0 40 GIAB C[C@@H](c1cccc(C(F)(F)F)c1)N(Cc1cc(=O)n2ccccc2n1)C1CC1 54396495 IISXIZLCJPBQSK-AWEZNQCLSA-N 387.405 4.439 0 40 GIAB C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCCc1nc(C(C)(C)C)no1 54625542 FMSHQHASHYADAU-CQSZACIVSA-N 380.492 4.317 0 40 GIAB Cc1nnnn1-c1cccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 58896609 FNOMDBSEDQEZDR-SNVBAGLBSA-N 391.262 4.160 0 40 GIAB O=C1C[C@H](c2cccc(O)c2)c2sc(C(=O)O)c(-c3ccccc3F)c2N1 61720997 FSQDLPDFSHJXQP-CYBMUJFWSA-N 383.400 4.432 0 40 GIAB Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccncc3)n2)c1 64579617 QHTZQYMVSOVYRZ-UHFFFAOYSA-N 386.411 4.125 0 40 GIAB COc1ccc(OCc2nc(-c3ccc(N4CCCCCC4)nc3)no2)cc1 65215814 FXOKJPIPLDXERC-UHFFFAOYSA-N 380.448 4.100 0 40 GIAB Cc1ccc(-c2cc3c(SCC(=O)NCCC(C)C)nccn3n2)cc1C 67289751 YMECFNRRXDTLSY-UHFFFAOYSA-N 382.533 4.268 0 40 GIAB CN(Cc1ccc(Cl)s1)C(=O)COc1ccnc2cc(F)c(F)cc12 72311163 RUVGCCIZUAUTLM-UHFFFAOYSA-N 382.819 4.265 0 40 GIAB COc1cccc(-c2nccnc2[C@@H]2CCCN(CCOc3ccccc3)C2)c1 72358891 XHRYQRSKIATBFQ-HXUWFJFHSA-N 389.499 4.411 0 40 GIAB O=C(c1cccnc1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 72383766 IBMGYMAPHWRGGX-SFHVURJKSA-N 380.835 4.295 0 40 GIAB COc1ccc([C@@H](C)NC(=O)N2CCC(Nc3ccccc3C)CC2)c(OC)c1 84244243 TUCADPCYVXFMNJ-QGZVFWFLSA-N 397.519 4.359 0 40 GIAB CCOc1ccc(C2=CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1 91811102 NUIJOYYPWCGQDE-MRXNPFEDSA-N 375.472 4.172 0 40 GIAB Cc1nnc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1C1CC1 95393550 MHMQYENRDBCTSN-UHFFFAOYSA-N 392.488 4.114 0 40 GIAB COc1ccc(-c2noc(Cc3ccccc3Br)n2)c(OC)c1 95955912 XKWBBNGOQCERQE-UHFFFAOYSA-N 375.222 4.107 0 40 GIAB C[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1ccccc1Br 95992037 SLPKPKACCHVCMK-UONOGXRCSA-N 382.298 4.046 0 40 GIAB O=C(NCCc1ccc(O)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 96114989 CVWYEDNIKTVQQH-UHFFFAOYSA-N 385.419 4.138 0 40 GIAB biogenic CO[C@@](C)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccccc1F 96123552 JDCODNNHWUQHBG-IBGZPJMESA-N 383.385 4.455 0 40 GIAB O=C(c1ccc(Cl)s1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101323110 FPLOQDGHQIWQPZ-CHWSQXEVSA-N 395.933 4.011 0 40 GIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C)c4C)c3)C(=O)[C@@H]2C1 102554040 RKKNHKGQYSVHOI-VQTJNVASSA-N 388.467 4.401 0 40 GIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)Nc1ccc(Cl)cc1 107965690 JNOIRSIVVVHFBN-UHFFFAOYSA-N 387.814 4.368 0 40 GIAB C[S@@](=O)Cc1ccc(Cl)c(NCc2cn(-c3ccc(Cl)cc3)nn2)c1 120788443 LOOXZPZNQSDLCO-VWLOTQADSA-N 395.315 4.065 0 40 GIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1F 139161082 PNJAQXPHWAQWOK-UHFFFAOYSA-N 392.430 4.059 0 40 GIAB Cc1cc(C)c(C)c(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 218965928 JBEDUDDODUBSKK-UHFFFAOYSA-N 386.923 4.301 0 40 GIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 219329549 NNKWXDRJARFWKM-OAHLLOKOSA-N 389.452 4.143 0 40 GIAB CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222898976 BMYPNNDIHKJAKI-GFCCVEGCSA-N 397.277 4.186 0 40 GIAB CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)c(C)c1 223904622 LHXISOKSBAEKHB-SFHVURJKSA-N 395.908 4.173 0 40 GIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224266700 XADZRVAWVZLRPB-FQEVSTJZSA-N 386.923 4.134 0 40 GIAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C 224643996 MNSHJQDFKABIFU-KRWDZBQOSA-N 386.923 4.133 0 40 GIAB Cc1ccccc1NC(=O)CCc1nc(-c2ccc(Br)cc2)no1 225818336 OSBLVRDQANSNJX-UHFFFAOYSA-N 386.249 4.379 0 40 GIAB CCOC(=O)c1cc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)ccc1OCC 225831770 OURVWLJIQVOXNN-YCRPNKLZSA-N 377.481 4.186 0 40 GIAB CCOCC[C@@H]1CCOC12CCN(C(=O)CCc1ccccc1Cl)CC2 253386357 WLIRLOJRERIKSV-GOSISDBHSA-N 379.928 4.097 0 40 GIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)c1 408565386 KEXPZTSFJRWGJW-UHFFFAOYSA-N 380.469 4.357 0 40 GIAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 408732354 UZHAZSZCNMSUDM-WQRHYEAKSA-N 383.831 4.497 0 40 GIAB Cc1cc(C)c(OCC(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)c(C)c1 408956999 SCHQVFMBJNMIOC-HNAYVOBHSA-N 398.425 4.020 0 40 GIAB Cn1c(=O)ccc2ccc(NC(=O)N[C@H]3CC[C@H](c4ccc(F)cc4)C3)cc21 548417068 OUYVXGNYKURRAP-WMZOPIPTSA-N 379.435 4.135 0 40 GIAB O=C(Nc1cccc(-c2ccccc2)c1)N1CCC[C@@H](N2CCCC2=O)CC1 561139456 GQQXXCSJUSANCH-OAQYLSRUSA-N 377.488 4.362 0 40 GIAB COc1ccccc1C1(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)CC1 618256527 UCFMBZLEFROANL-OAHLLOKOSA-N 399.537 4.367 0 40 GIAB CO[C@@H]1CC[C@H](C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C[C@@H]2C)C1 622821775 RGZLGAHPYLQUHA-YSIASYRMSA-N 392.499 4.160 0 40 GIAB NC(=O)c1cc(NC(=O)c2cc(-c3ccccc3)nc3cc(F)ccc23)cs1 1526867396 YTABJDGXEHCDKH-UHFFFAOYSA-N 391.427 4.454 0 40 GIAB Cc1ccc(C(=O)c2cn(CC3CCC3)c3cc4c(cc3c2=O)OCCO4)cc1 1889084154 KYMAYROMQVRRPR-UHFFFAOYSA-N 389.451 4.112 0 40 GIAB COc1ccccc1OC(=O)c1ccc(Br)cc1Br 682543 KBLREDFQOCWSRE-UHFFFAOYSA-N 386.039 4.439 0 40 GIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cccc(F)c1 1364573 SZADSQGXILTKLL-UHFFFAOYSA-N 382.464 4.074 0 40 GIAB CCOc1ccccc1NC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2CC(C)C 1369519 CXCNLTYBKMCRSJ-ROUUACIJSA-N 375.582 4.413 0 40 GIAB CCOc1ccc(Cc2nn(C(C)=O)c3c2C(=O)CC(C)(C)C3)cc1OCC 1423601 FWPNTKIZHVWWRA-UHFFFAOYSA-N 384.476 4.087 0 40 GIAB COc1cccc(-c2nc3c4c5c(sc4nc(C)n3n2)COC(C)(C)C5)c1 2241165 CAKKDMIVPGLCIL-UHFFFAOYSA-N 380.473 4.174 0 40 GIAB CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 2374702 FCUZURRRATXVNH-UHFFFAOYSA-N 393.516 4.204 0 40 GIAB COc1cc(NC(=O)c2noc3c2C[C@@H](C(C)(C)C)CC3)cc(OC)c1OC 2465894 XRBJNXCMRTYYAF-LBPRGKRZSA-N 388.464 4.104 0 40 GIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2478074 IMNHUUFLEPBPLU-QGZVFWFLSA-N 390.420 4.008 0 40 GIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12 2620533 JUSGBUYGEDTGNH-UHFFFAOYSA-N 391.452 4.054 0 40 GIAB Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1Cl 2634885 QWTRCLPKZWXMCD-UHFFFAOYSA-N 379.165 4.121 0 40 GIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNCC2CCCCC2)cc1 2634939 DITOCQIQPCYFNQ-UHFFFAOYSA-N 395.503 4.056 0 40 GIAB CC[C@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)Nc1nnc(C(C)C)s1 2746261 OAHXGKCWGAQVQD-INIZCTEOSA-N 398.488 4.092 0 40 GIAB COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@@H](C)CCc1ccccc1 3216553 OURZAQQZGHKPMD-KRWDZBQOSA-N 391.467 4.143 0 40 GIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccn1)c1ccccc1 3224221 PWYNMVHXZSEHTK-FQEVSTJZSA-N 376.412 4.017 0 40 GIAB Cc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)s1 3293693 ZZYJOOHJYXGHGY-TZMCWYRMSA-N 376.551 4.377 0 40 GIAB Cc1cc2oc(=O)cc(CN(C)CC(=O)Nc3cccc(F)c3)c2cc1C(C)C 3399845 LOPJJZCCLSYZFA-UHFFFAOYSA-N 396.462 4.434 0 40 GIAB COc1ccc(Br)cc1CN(C)C(=O)/C=C/c1ccc(F)cc1 3459102 NUISYCQQTYVRMX-BJMVGYQFSA-N 378.241 4.269 0 40 GIAB CCCCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)Nc3ncnn32)cc1 4071194 CDOHYNFNPRGNFS-IBGZPJMESA-N 384.480 4.089 0 40 GIAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4082061 RUDATBOHQWOJDD-ONYHYSBGSA-N 392.580 4.478 0 40 GIAB biogenic Cc1ccc2cc(CN(Cc3cccs3)C(=S)NCC(C)C)c(=O)[nH]c2c1 4134114 OACLGRRWADZXQF-UHFFFAOYSA-N 399.585 4.431 0 40 GIAB CCCCn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(CC)ccc21 4193418 VRQNJJHBCAMLLP-UHFFFAOYSA-N 387.476 4.336 0 40 GIAB CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 4285924 ITLOBCXEIJFLQN-UHFFFAOYSA-N 399.541 4.157 0 40 GIAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3cccc(N)c3)n2C)c(C)c1 4676289 OBZURDIBVATYAK-HNNXBMFYSA-N 395.532 4.109 0 40 GIAB O=C(NC[C@@H]1COc2ccccc2O1)c1ncoc1-c1ccc2ccccc2c1 5002092 DMWJGSADYGQWDI-GOSISDBHSA-N 386.407 4.065 0 40 GIAB O=C(Nc1ccc(F)cc1F)c1ccccc1NS(=O)(=O)c1ccccc1 5184552 ZEYYKERLAGKYAI-UHFFFAOYSA-N 388.395 4.018 0 40 GIAB COc1ccc([C@@H](c2nc[nH]n2)c2ncc(C(F)(F)F)cc2Cl)cc1OC 5210917 CTJNKCXRNOBNKG-CQSZACIVSA-N 398.772 4.069 0 40 GIAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cc(Cl)ccc1Cl 5241354 XEZKASNRVMKDLS-UHFFFAOYSA-N 394.254 4.043 0 40 GIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3ccccc3c2)c1 6169678 YRRPQFMSHQSNFW-UHFFFAOYSA-N 375.833 4.081 0 40 GIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 6553135 JTPBMKUZSVSAAX-WIYYLYMNSA-N 394.496 4.450 0 40 GIAB CSCc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2ccccc12 6831070 YNXOEKPHENSJKH-UHFFFAOYSA-N 384.476 4.397 0 40 GIAB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)o1 6887186 WQNUIAAWECOYIC-FNORWQNLSA-N 387.741 4.455 0 40 GIAB COc1ccc(CCn2c(C)cc(C(=O)CSc3ncccn3)c2C)cc1 6911839 CLYLNLLOHDFFGK-UHFFFAOYSA-N 381.501 4.121 0 40 GIAB CCOc1ccc(N2C(=O)/C(=C/c3c(F)cccc3Cl)NC2=S)cc1 6962906 QABVVYNXFAFYNL-YBEGLDIGSA-N 376.840 4.140 0 40 GIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc2c1O[C@H](C)[C@@H]2C 8157357 FWJMRGNCPGZWRZ-MAUKXSAKSA-N 389.499 4.363 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)/C=C/c1nc2ccccc2s1 8285093 NZIKMLZMEHXYJA-ZHACJKMWSA-N 385.876 4.060 0 40 GIAB Cc1cc(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)s1 8341434 AMHCRUJAOCXCGZ-UHFFFAOYSA-N 384.545 4.109 0 40 GIAB COc1ccc(/C=C/C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1F 8388837 BLDJZYDKBDWCIR-ACCUITESSA-N 393.462 4.309 0 40 GIAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8777559 NNHROLUUFCNGOA-HXUWFJFHSA-N 376.456 4.235 0 40 GIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(Cc4ccccc4)nc32)c1 9423766 IDQFYOPTRNUHHM-UHFFFAOYSA-N 383.455 4.284 0 40 GIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3-c3cccs3)ccc2N1 10512344 XIEQFRVKLBAXPS-UHFFFAOYSA-N 384.482 4.101 0 40 GIAB Cc1ccc(-c2n[nH]cc2[C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)o1 11036193 ZEAKXNCTHLNQKD-INIZCTEOSA-N 376.338 4.107 0 40 GIAB COc1ccc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc1Cl 11856602 IJLSXPGZMVYROK-UHFFFAOYSA-N 385.803 4.133 0 40 GIAB CCCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 11914165 LTKUDLOIDQLMEC-AWEZNQCLSA-N 399.422 4.461 0 40 GIAB Cc1ccc(C)c(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1 12062286 GOESXITVKVVMBO-UHFFFAOYSA-N 395.528 4.103 0 40 GIAB Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)Nc1cccc2ccccc12 12166111 GGIKSIOGHJCFKH-UHFFFAOYSA-N 384.435 4.370 0 40 GIAB CCc1ccc([C@@H](NC(=O)c2cccc(C(N)=O)c2)c2cccc(F)c2)cc1 12552112 LYOGQTCTGQZYIL-OAQYLSRUSA-N 376.431 4.006 0 40 GIAB COc1cccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12627361 XGCWHZRIRPGNOH-NRFANRHFSA-N 385.467 4.296 0 40 GIAB Cc1ccc(Oc2ccc(OCC(=O)NC[C@@H](c3ccco3)N(C)C)cc2)cc1 12784184 PHVOCQUUZVQQSR-NRFANRHFSA-N 394.471 4.178 0 40 GIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 12933638 LEQFRVOUBATOHF-LJQANCHMSA-N 393.531 4.408 0 40 GIAB COc1cc(C)c(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)cc1OC 12935796 HRESYNQUBNZSBB-UHFFFAOYSA-N 384.407 4.378 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCC1 13583044 HTSOFXDEAGYTJR-UHFFFAOYSA-N 386.517 4.155 0 40 GIAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(C)ccc2C)sc2c1CCCC2 13710644 TVILXSDOWGRKEE-AWEZNQCLSA-N 387.501 4.436 0 40 GIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)C[C@H](C)O1 14121459 SCOHATSPZLSAHF-RYUDHWBXSA-N 399.438 4.023 0 40 GIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(C(=O)O)c1 15669601 QWHHJDKPPQWHQK-UHFFFAOYSA-N 385.807 4.050 0 40 GIAB Cc1ccc2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1C 19371169 IKTNUUFNNFYTJG-RMKNXTFCSA-N 388.511 4.241 0 40 GIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@H](C)Cn2cnc3ccccc32)c1 19457712 FUTNVMGBVUQSFZ-UZLBHIALSA-N 393.487 4.053 0 40 GIAB Cc1cc(C)c2[nH]c(C)c(CC(=O)N(Cc3ccccn3)C[C@H]3CCCO3)c2c1 19664254 DXTSXXVERBFHHT-HXUWFJFHSA-N 391.515 4.238 0 40 GIAB Cc1cc(N2CCO[C@@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)nc(C)n1 19692614 INVHHWKZTNFMCU-HXUWFJFHSA-N 380.879 4.387 0 40 GIAB Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1C 20152108 RTZGTLUEUWYELJ-UHFFFAOYSA-N 397.283 4.435 0 40 GIAB CC(C)c1ccc(-n2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2)cc1 20610595 WRIYIEFZQJAURA-UHFFFAOYSA-N 392.484 4.345 0 40 GIAB CC(=O)c1ccc(OC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1 21675003 XCTWXTGQBUHBRI-UHFFFAOYSA-N 386.407 4.335 0 40 GIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(Br)o1)CC2 21939240 YROPUBGOYJJNNS-UHFFFAOYSA-N 394.265 4.038 0 40 GIAB CC(C)(C)NCC(=O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1 22053558 HRINFNKKEFUVBP-UHFFFAOYSA-N 391.508 4.160 0 40 GIAB in-vitro c1ccc(-c2nc(NCc3ccc(-n4ccnc4)nc3)nc3ccccc23)cc1 22136174 OYILCGWKNVQKDY-UHFFFAOYSA-N 378.439 4.490 0 40 GIAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 24843272 QOSYHKIPHRTPCK-LTCHJCHUSA-N 380.532 4.071 0 40 GIAB O=c1/c(=C/c2cccc3ccccc23)sc2nc(/C=C/c3ccc(F)cc3)nn12 27023192 KHSSJFKTXHBKSP-ZXTVHIMQSA-N 399.450 4.161 0 40 GIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)CCn3ccc4ccccc43)o2)cc1 29603494 RSVTUGFMJOOSHV-OAHLLOKOSA-N 391.427 4.394 0 40 GIAB O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@@H]1COc2ccccc2O1 32593996 HXJQNQRSJIEYHR-FQEVSTJZSA-N 399.406 4.182 0 40 GIAB Cc1nc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)sc1C 35315028 VLZIXTHSISUWRG-UHFFFAOYSA-N 398.469 4.086 0 40 GIAB COc1ccc([C@H]2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)cc1 38566699 DVMKNVUZOVBFRT-AWEZNQCLSA-N 380.271 4.397 0 40 GIAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCC(C)C)s3)c2C)cc1C 38654789 SSUHKAKXNJMWCF-UHFFFAOYSA-N 383.521 4.010 0 40 GIAB Cc1ccc(-n2c(SC[C@H](O)c3ccccc3)nnc2-c2ccncc2)cc1 40018206 GGOXMUDKPCQZFS-FQEVSTJZSA-N 388.496 4.463 0 40 GIAB CC(C)(C)c1nc(CSc2nc(-c3ccccc3Br)n[nH]2)no1 40067302 NHGFKIJFXNKXLN-UHFFFAOYSA-N 394.298 4.207 0 40 GIAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c(-c2nc(C3CC3)n[nH]2)c1 40150967 IPXCQACJJMGQDD-UHFFFAOYSA-N 384.443 4.300 0 40 GIAB COc1cc(OC)cc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccn2)c1 44918786 ATMUVAFEJXJWHU-LJQANCHMSA-N 396.472 4.017 0 40 GIAB COc1ccc(C=O)cc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 45796239 YVIVYJPPKAXAFU-UHFFFAOYSA-N 393.405 4.010 0 40 GIAB CCOc1ccc2ccccc2c1C(=O)N1CCN(Cc2ccsc2)CC1 49027082 WQTSPPVBQYSAHG-UHFFFAOYSA-N 380.513 4.258 0 40 GIAB CC(=O)N(c1ccc(Cl)cc1)c1nc(CSc2nnc(N)s2)cs1 54912564 ZQGOIGIWVXSYMF-UHFFFAOYSA-N 397.938 4.207 0 40 GIAB C[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1 57486734 MSJMKYRJOJXQBR-AWEZNQCLSA-N 384.867 4.260 0 40 GIAB CCN(CC)c1ccc(NC(=O)N2CCC(OCc3ccccc3)CC2)cn1 58280291 VFIPXOZUTUWKHS-UHFFFAOYSA-N 382.508 4.141 0 40 GIAB CCOC(=O)N1CCC(Nc2nc(-c3ccc(F)cc3F)c(C)s2)CC1 58356244 UIIFRBGTIRHVJS-UHFFFAOYSA-N 381.448 4.430 0 40 GIAB Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2cc3c(s2)CCC3)cc1C 65614662 ADVYSUHHOAYJML-INIZCTEOSA-N 386.542 4.007 0 40 GIAB CCc1cc(=O)[nH]c(-c2ccc(N[C@@H](C)c3cccc(OC(F)F)c3)nc2)n1 68666319 JUXYIWOUDODJJA-LBPRGKRZSA-N 386.402 4.169 0 40 GIAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1NC(=O)OC(C)(C)C 72214418 WMLZISLKVLUTOM-UHFFFAOYSA-N 393.484 4.306 0 40 GIAB CCN(C(=O)Nc1ccc2c(c1)OCCO2)[C@H]1CCN([C@@H](C)c2ccccc2)C1 79021031 YIFOZCADIQZFJR-PXNSSMCTSA-N 395.503 4.147 0 40 GIAB Cc1nccc(C(=O)O[C@H](C)C(=O)N2c3ccccc3Sc3ccccc32)n1 84290730 VHVSWROLKVWBKF-CYBMUJFWSA-N 391.452 4.160 0 40 GIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(-c2ccco2)n(C)n1 90607012 NNIZXAAROIWHMZ-UHFFFAOYSA-N 396.834 4.227 0 40 GIAB CC(C)c1sc(Br)nc1C(=O)Nc1ccc2c(c1)OCCO2 95472199 MTBXMVADRNQDPQ-UHFFFAOYSA-N 383.267 4.053 0 40 GIAB O=C(Cc1ccsc1)NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 96011874 RNJMPUNTYMTDIC-FQEVSTJZSA-N 376.481 4.267 0 40 GIAB CCSc1ccccc1C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 96257923 CVQWQBLPXHWIEK-UHFFFAOYSA-N 383.473 4.129 0 40 GIAB Cc1ccc(C2=C[C@@H](c3cccc(Cl)c3)n3nc(CCCO)nc3N2)cc1 100706875 AXTBAJVRZJMLFA-IBGZPJMESA-N 380.879 4.221 0 40 GIAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223901925 BQZSGEOBXPRVRC-GOSISDBHSA-N 396.506 4.153 0 40 GIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224086005 GOBQOSABHBHYAA-FQEVSTJZSA-N 394.559 4.339 0 40 GIAB COc1ccc(C(=O)NCCc2ccccc2)cc1COc1ccccc1OC 224239103 VHYUSKSSZYOBQP-UHFFFAOYSA-N 391.467 4.255 0 40 GIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c(C)c1 224320725 UCUMVCWMMQBSIJ-MRXNPFEDSA-N 381.472 4.457 0 40 GIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(CC)cc1 224625490 HCLUMDDNWOVIRH-HSZRJFAPSA-N 394.559 4.168 0 40 GIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225003005 HOFCNSZSGJOKIZ-UXHICEINSA-N 380.532 4.178 0 40 GIAB Cc1ccnc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)c1 225228115 SNFXVWHRZMKIOX-CYBMUJFWSA-N 384.288 4.199 0 40 GIAB Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)COc3ccc(C)c(C)c3)cc2)n1 225294186 RBIDNMKZXDIJCD-IBGZPJMESA-N 391.515 4.362 0 40 GIAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCC1(c2ccccc2)CCOCC1 225696493 SMOAXUYEZIDFDO-NRFANRHFSA-N 381.516 4.325 0 40 GIAB CCOC(=O)c1cc(NC(=S)N[C@H](C)COc2ccccc2)ccc1Cl 225783767 HUDDQRLJNMYAGF-CYBMUJFWSA-N 392.908 4.271 0 40 GIAB Cc1cccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)c1 225815293 MREDBQVWPUEBMV-UHFFFAOYSA-N 382.489 4.319 0 40 GIAB COc1ccc(Nc2ncncc2-c2nc(-c3ccccc3F)no2)cc1OC 245174008 YGAKUSRNGXPYPE-UHFFFAOYSA-N 393.378 4.094 0 40 GIAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)c(C)c1 408560038 BQISWQDUMXUMAK-UHFFFAOYSA-N 387.505 4.040 0 40 GIAB O=C(NCCCCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408709561 UCZBFBXDOJRSSD-UHFFFAOYSA-N 398.812 4.436 0 40 GIAB CO[C@@H](c1nc(-c2cc(Br)c3ccccc3c2)no1)[C@@H]1CCOC1 664892963 SGNSWORZSGXFHX-MLGOLLRUSA-N 389.249 4.376 0 40 GIAB CCc1c(-c2ccc(Br)cc2)n[nH]c1NC(=O)[C@H]1CC[C@H](OC)C1 668608687 SEVKIJUWSNTLFX-JSGCOSHPSA-N 392.297 4.155 0 40 GIAB CC(C)n1cc(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)cn1 682498964 UAOMWOWHSGQZDH-UHFFFAOYSA-N 381.505 4.002 0 40 GIAB O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1ccc(NCC2CC2)nc1 1150560323 FVBAYNAHEWXHAP-UHFFFAOYSA-N 386.858 4.150 0 40 GIAB Cc1cc(C)c2oc(N3CCC[C@H]4[C@H]3C(C)(C)[C@@H]4NC(=O)C(C)(F)F)nc2c1 1615058132 FTURZIZKONXYMH-XYPHTWIQSA-N 391.462 4.209 0 40 GIAB Cc1ncsc1CN1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 2037839908 FDNQESLOBARCEJ-LJQANCHMSA-N 391.924 4.486 0 40 GIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 675446 JBFSOSAPWJHVJS-UHFFFAOYSA-N 394.496 4.068 0 40 GIAB CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OC(=O)C(C)C 676613 FBACPLRPAMQYPY-UVTDQMKNSA-N 385.441 4.053 0 40 GIAB CCOc1ccc([C@H](NC(=O)c2ccc(C)cc2)n2nnc3ccccc32)cc1 885415 RSWBPXUDQTYMGF-JOCHJYFZSA-N 386.455 4.115 0 40 GIAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccccc1 901937 AVYKFOHWHNVIAR-UHFFFAOYSA-N 393.390 4.164 0 40 GIAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 919491 CIKINHUFTACVTF-DOMZBBRYSA-N 392.337 4.094 0 40 GIAB CCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc2c1CC[C@H](C)C2 955168 JDMHAFMFARYOAH-AWEZNQCLSA-N 392.565 4.253 0 40 GIAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2cccs2)cc1 1101472 NDRXMVTVNXUNGH-HNNXBMFYSA-N 378.544 4.369 0 40 GIAB O=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@H]12 1470540 KLWJRRIGFKCMML-ZNMIVQPWSA-N 385.441 4.090 0 40 GIAB O=C(CNC(=O)c1cnc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1 2570547 ZLABMJOGRQHNDP-UHFFFAOYSA-N 377.149 4.020 0 40 GIAB CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC[C@@H]2C)s1 2621146 QZNUEJNBCISNAL-ZDUSSCGKSA-N 392.550 4.174 0 40 GIAB Cc1ccc2nc(NC(=O)COC(=O)c3ccc(C(F)(F)F)cc3)sc2c1 3223365 NKJAVWVZIOVVLT-UHFFFAOYSA-N 394.374 4.419 0 40 GIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2c(s1)CCCC2 3363789 DDZOIELZTPAQEM-UHFFFAOYSA-N 386.517 4.126 0 40 GIAB CC[C@H](C)NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3506342 RJBAPONPGSIGRJ-AWEZNQCLSA-N 392.594 4.442 0 40 GIAB O=C(c1ccccc1)c1noc(-c2ccccc2)c1S(=O)(=O)c1ccccc1 3848851 SSULYKPRRPIYEE-UHFFFAOYSA-N 389.432 4.405 0 40 GIAB biogenic CCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1 4161383 GSUWOJJWMSHXJJ-UHFFFAOYSA-N 381.505 4.179 0 40 GIAB COc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)cc1OC 4176169 FZFSPIJTCMZOIP-UHFFFAOYSA-N 395.484 4.197 0 40 GIAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1 4731591 YNANHYWZXNUIFK-IBGZPJMESA-N 392.499 4.385 0 40 GIAB C[C@H]1CCC[C@H](NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]1C 4779051 CNIVVOBIMPWAMH-UHAUDPEFSA-N 383.410 4.203 0 40 GIAB COc1ccc(N[C@@H]2SC(=O)N(c3ccc(Br)cc3)C2=O)cc1 4853067 GQOVDHVBXBACKF-CQSZACIVSA-N 393.262 4.096 0 40 GIAB COCCNC(=O)CSc1[nH]c(-c2ccc(F)cc2)nc1-c1ccc(C)cc1 4927786 MCBCSZWEURDSGN-UHFFFAOYSA-N 399.491 4.046 0 40 GIAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccco1)Cc1ccccc1F 4935245 GWQBSCKXENLTOH-UHFFFAOYSA-N 377.371 4.368 0 40 GIAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 4979892 HNWQUQMUDBYICV-MRXNPFEDSA-N 392.528 4.458 0 40 GIAB COc1ccc(-n2nnnc2SCc2csc(-c3ccccc3)n2)cc1 5028898 AUIJXXFFJBQTHD-UHFFFAOYSA-N 381.486 4.087 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2)N1Cc1ccco1 5156885 IQOSJKRLNZWXOF-IBGZPJMESA-N 375.355 4.271 0 40 GIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccn2)N1Cc1ccccc1 5516483 SQBDVQQRBNIDAQ-HXUWFJFHSA-N 386.382 4.073 0 40 GIAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 6415182 JXZXHSDIKXEVMP-UHFFFAOYSA-N 399.922 4.205 0 40 GIAB O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 6471808 MXMSDLOPZHXIEU-FOCLMDBBSA-N 392.480 4.029 0 40 GIAB CCOC(=O)Cc1csc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 6612780 ZUHSAVUQTMZYEX-LBPRGKRZSA-N 388.514 4.402 0 40 GIAB Cc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)c(C)c1 6638098 QYCJLZSHACTQIR-UHFFFAOYSA-N 384.892 4.485 0 40 GIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 6678181 QXAHVLRPVQMENO-QFIPXVFZSA-N 388.467 4.413 0 40 GIAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)no3)c(=O)oc2c1 6868013 MARAEKFSMJNMCR-UHFFFAOYSA-N 391.427 4.365 0 40 GIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)cc1C 7428344 PUMSLBCFTXKUEU-UHFFFAOYSA-N 389.498 4.496 0 40 GIAB O=C(CCSc1ccc(F)c(F)c1)Nc1ccc(N2CCCC2=O)cc1 7807052 SBANFKDHWALFIV-UHFFFAOYSA-N 376.428 4.213 0 40 GIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 7881978 CMMIQXABUDIEFA-AWEZNQCLSA-N 376.378 4.259 0 40 GIAB C[C@H]1Cc2ccccc2N1C(=O)CNc1ccccc1C(=O)Nc1ccccc1 7977984 NKZYNIQPOQHCKN-KRWDZBQOSA-N 385.467 4.329 0 40 GIAB CCCCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1Br 8564130 PKNHTOUGAGAFPN-UHFFFAOYSA-N 399.354 4.175 0 40 GIAB COc1ccc(C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)cc1 8657135 VCNDXEOIVTYFHO-UHFFFAOYSA-N 381.453 4.070 0 40 GIAB Cc1ccccc1-n1c(SC/C=C/c2ccccc2)nnc1N1CCOCC1 8719359 XWJONBFBJXRYTA-YRNVUSSQSA-N 392.528 4.218 0 40 GIAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1nc2ccc(F)cc2s1 8745107 QWSUVEHRIQFQCY-UHFFFAOYSA-N 382.420 4.447 0 40 GIAB Cc1ccc(N2C[C@@H](CNC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 9040548 NMGGJRKYHFXZCN-CQSZACIVSA-N 391.393 4.188 0 40 GIAB CC(=O)Nc1ccc(C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1 9095418 PAHYTQRUEPHDNV-ZDUSSCGKSA-N 380.473 4.095 0 40 GIAB COC(=O)C[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccc1Cl 9112230 NIIAMXRNDSJYJI-MRXNPFEDSA-N 384.234 4.096 0 40 GIAB COc1cc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc(OC)c1OC 9887834 PAFJTBWWAKLZJF-UHFFFAOYSA-N 391.467 4.238 0 40 GIAB CCc1ccccc1NC(=O)COC(=O)/C=C/c1cc2cccc(OC)c2o1 11580376 GVPJPZJWYCUIBP-VAWYXSNFSA-N 379.412 4.199 0 40 GIAB CCN(CC)[C@H](CNC(=O)COc1ccc(F)cc1)c1ccccc1Cl 11917249 YDVIGGYLGJMGCH-LJQANCHMSA-N 378.875 4.057 0 40 GIAB Oc1ccccc1Oc1ccc2nnc(-c3ccc(Br)cc3)n2n1 12390352 VIRRBEIABLQNKM-UHFFFAOYSA-N 383.205 4.052 0 40 GIAB CCCc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 12769298 RGRCGDXTAIYMPI-UHFFFAOYSA-N 395.528 4.387 0 40 GIAB C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(Cl)cc(Cl)c1 12789384 FBCKIRTVPJYAEV-VIFPVBQESA-N 386.308 4.214 0 40 GIAB COc1c(Br)cc(F)cc1NC(=O)c1ccccc1OC(F)F 12809021 JTBHPXXHQCLMOD-UHFFFAOYSA-N 390.155 4.451 0 40 GIAB Cc1ccc(C(=O)c2ccccc2C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1 12814466 KBAYQUITJNIXSZ-UHFFFAOYSA-N 386.451 4.180 0 40 GIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1OC(F)(F)F 12908535 FHEIZKLANIOWJJ-UHFFFAOYSA-N 390.155 4.365 0 40 GIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(Cc1cn3cccc(C)c3n1)C2=O 13063377 FTGFHUCTBXGEPS-UHFFFAOYSA-N 382.508 4.060 0 40 GIAB CCN1C(=O)c2cccc3c(NC(=O)c4cc(OC)ccc4OC)ccc1c23 13972660 CKSKYOPLEGIFCP-UHFFFAOYSA-N 376.412 4.089 0 40 GIAB Cc1nc2sc(C(=O)Nc3nc4ccc(Cl)cc4s3)c(C)c2c(=O)[nH]1 14119530 BAGIRYFBFUAGSD-UHFFFAOYSA-N 390.877 4.117 0 40 GIAB CSc1ccc(CN(C)Cn2nc(Cc3cccs3)n(C)c2=S)cc1 14231842 IZTRSYKMYJYDHZ-UHFFFAOYSA-N 390.603 4.415 0 40 GIAB c1cncc(CN2CCN(c3nc(-c4ccsc4)nc4ccccc34)CC2)c1 14305878 HYGKGODXOXKACZ-UHFFFAOYSA-N 387.512 4.076 0 40 GIAB O=C(Nc1nnc(C(F)(F)F)[nH]1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 14361443 UNYSYSUGGVNKBD-NFAYLAGKSA-N 390.409 4.300 0 40 GIAB COc1ccc(-c2nc(NC(=O)C[C@H]3OC(=O)c4ccccc43)sc2C)cc1 14501371 LYXPMZZJMMXADK-QGZVFWFLSA-N 394.452 4.367 0 40 GIAB COc1cc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C)C4)cc(OC)c1OC 15084985 XLQWDCOKSPZSMJ-BXUZGUMPSA-N 387.501 4.373 0 40 GIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)C3CCCC3)C2)n1 19694040 WJKQDCHDGGSWEA-SFHVURJKSA-N 396.510 4.245 0 40 GIAB CCCc1nnc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)s1 19816275 SCHPGIQLABZAEL-UHFFFAOYSA-N 391.884 4.155 0 40 GIAB COc1ccc(SCC(=O)NCCSCc2ccccc2Cl)cc1 20041851 WPXZMLUJLDHGDS-UHFFFAOYSA-N 381.950 4.490 0 40 GIAB CCCOc1cccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)c1 20141490 LNRZBPNDHKJXSR-UHFFFAOYSA-N 381.428 4.489 0 40 GIAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(-n3cccn3)cc2)cc1 20616313 WFYHZKFTIFEOMJ-UHFFFAOYSA-N 388.427 4.308 0 40 GIAB Cc1ccc(-c2csc3ncc(C(=O)Nc4cccc(C)c4)c(=O)n23)cc1 20768027 KABGXFSTGRXCPJ-UHFFFAOYSA-N 375.453 4.292 0 40 GIAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(C)nc32)cc1OCC 21801809 SMXUOGAJAXUMHS-UHFFFAOYSA-N 393.491 4.044 0 40 GIAB C[C@@H](NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccc(F)c(F)c1 23392397 QNAXOZQDZUSFAI-LLVKDONJSA-N 388.336 4.466 0 40 GIAB CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 27841433 DCIXVQICKVQXHT-FQEVSTJZSA-N 396.487 4.481 0 40 GIAB CC(C)CN1C[C@H](C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)CC1=O 29786724 OVOHGPFUTRZNFF-AUSIDOKSSA-N 390.483 4.143 0 40 GIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2cc(Cl)cn2C)cc1 31078659 GOLDVJLRFBRFFN-UHFFFAOYSA-N 381.907 4.337 0 40 GIAB O=C(OCc1sc2ccccc2c1Cl)[C@@H]1CCCCN1c1ncccn1 31274242 YMOKIEZJFGHXOI-AWEZNQCLSA-N 387.892 4.447 0 40 GIAB CCN(CC)[C@H](CNC(=O)CCc1c(C)noc1C)c1ccccc1Cl 32316632 PAOKWGRXWBWGBR-LJQANCHMSA-N 377.916 4.077 0 40 GIAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)NCCC3=CCCCC3)n2n1 32871506 HPBOHVIVPDRYSM-CQSZACIVSA-N 395.532 4.073 0 40 GIAB Cc1ccccc1SCC(=O)NCc1cccc(OCc2ccccn2)c1 32930582 FCSXZQMEUOMCLH-UHFFFAOYSA-N 378.497 4.378 0 40 GIAB Cc1ccc(-c2nnco2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)s1 32933489 GHIOMRKGBAKPFM-UHFFFAOYSA-N 394.412 4.204 0 40 GIAB Cc1cccc(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)c1C 35937997 WARRUCAEQUDCGU-UHFFFAOYSA-N 375.516 4.108 0 40 GIAB Cc1cc(C(=O)NCc2cccs2)c2c(C)nn(Cc3ccccc3)c2n1 36615977 CIECCKRCEPASKM-UHFFFAOYSA-N 376.485 4.088 0 40 GIAB Cc1ccccc1CN1CCC(C(=O)NCCSCc2ccccc2)CC1 39749745 HIPZORHNWZSUFK-UHFFFAOYSA-N 382.573 4.257 0 40 GIAB CCCCC(=O)O[C@H](c1ccccc1)[C@@H](C)N(C)S(=O)(=O)c1cccs1 40159917 ZRCGFVRLHYGROK-BEFAXECRSA-N 395.546 4.232 0 40 GIAB CCc1ccc2c(CNc3ccc(OC)c(N4CCCC4=O)c3)cc(=O)oc2c1 42183390 HGZVDNFDBHXVEE-UHFFFAOYSA-N 392.455 4.103 0 40 GIAB Cc1ccn2cc(CNC(=O)c3sc(Cc4ccc(F)cc4)nc3C)nc2c1 58416548 AYGGGSHYZOYQAN-UHFFFAOYSA-N 394.475 4.068 0 40 GIAB CC(C)c1c(C(=O)NCCc2cc(F)cc(F)c2)cnn1-c1ccc(F)cc1 60310322 AYIXZALPPKRXNT-UHFFFAOYSA-N 387.405 4.386 0 40 GIAB COc1ccc2cc(CN3c4ccccc4[C@@H](C(N)=O)C[C@H]3C)c(Cl)nc2c1 71811773 ARGWBQIVQNBSMS-ACJLOTCBSA-N 395.890 4.265 0 40 GIAB CC(C)c1noc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)n1 71890575 CDYFNTGZVOXLAP-INIZCTEOSA-N 397.454 4.152 0 40 GIAB CC(C)OCc1cccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1 72265397 DQYDNPJHCYQRKL-UHFFFAOYSA-N 389.395 4.311 0 40 GIAB O=C(COC(=O)c1ccccc1Br)Nc1cc(F)ccc1Cl 72330014 LXCLPHWIIOZSJZ-UHFFFAOYSA-N 386.604 4.037 0 40 GIAB CC(C)c1nc([C@@H]2CCCN(C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)C2)no1 78737335 JLPIHENQODPDAK-OAHLLOKOSA-N 387.528 4.288 0 40 GIAB O=c1[nH]c(-c2ccnc(OCC(F)(F)F)c2)nc2sc3c(c12)CCCCC3 84613395 CPUPRTWJTNMHDM-UHFFFAOYSA-N 395.406 4.257 0 40 GIAB CCC(CC)[C@@H]1C[C@H](NC(=O)Cc2csc(-c3ccc(C)o3)n2)CCO1 95465797 AXRLGFQUYAQFGS-QAPCUYQASA-N 376.522 4.354 0 40 GIAB C[C@H](CNC(=O)C1(Cc2nc3ccccc3[nH]2)CCCC1)Oc1ccc(F)cc1 95939813 XWJCFZDBRKQTTC-MRXNPFEDSA-N 395.478 4.389 0 40 GIAB O=C(NCc1cccc(F)c1)c1cc2c(s1)CCN2C(=O)c1ccccc1 96146787 DVKFNYKYVOKHTJ-UHFFFAOYSA-N 380.444 4.020 0 40 GIAB C[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1 97985842 OODOMSRNPWIUQW-DAMBIUFKSA-N 394.496 4.033 0 40 GIAB Ic1cc2sc(I)cc2s1 100257964 FGVZUZZFMFYLOB-UHFFFAOYSA-N 392.024 4.172 0 40 GIAB O=C([C@@H]1CCCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)C1)N1CCC(Cc2ccccc2)CC1 169704912 IIEMIRGCPDLRGC-VPBXCIAMSA-N 392.587 4.392 0 40 GIAB O=C(Nc1ccccc1-c1cn2ccccc2n1)c1cccc(-n2cccn2)c1 206900075 MMZTUZZYCHUXOW-UHFFFAOYSA-N 379.423 4.439 0 40 GIAB COc1cc(CNC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1OC(C)C 218921552 ZYRQKBCIIZCAHJ-UHFFFAOYSA-N 391.895 4.448 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(OC)c(C)c3OC)N21 222648493 KNQAIXIYGHGFLO-MDASCCDHSA-N 383.517 4.387 0 40 GIAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1 223838867 PNOMUCFMTPCWBK-VQTJNVASSA-N 378.501 4.294 0 40 GIAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC(C(C)C)C(C)C)c1 223936138 WUFAZCGSPPNNAI-UHFFFAOYSA-N 388.533 4.206 0 40 GIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 224052606 RGXFWCPGHSVNFL-LJQANCHMSA-N 398.572 4.073 0 40 GIAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224174782 LPIVAVZQWGALLS-FQEVSTJZSA-N 380.532 4.035 0 40 GIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1COc2ccccc2O1 225268070 KQMRATYCZKNGBG-KBXCAEBGSA-N 377.893 4.167 0 40 GIAB Cc1cc(NC(=S)NCCSCc2ccccc2)ccc1N1CCCC1=O 225291425 NFTFTTMNKDXNSV-UHFFFAOYSA-N 399.585 4.342 0 40 GIAB CCN(CC)CCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1 225636113 UDJAVDJVRSJICG-PGRDOPGGSA-N 376.541 4.331 0 40 GIAB CCOc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225762916 ATLAVTPUWONTHX-UHFFFAOYSA-N 395.893 4.058 0 40 GIAB COc1ccccc1C1OCC(C)(C(=O)Nc2ccc(OC(C)C)cc2)CO1 225921028 KRLPKUWJSMSOPH-UHFFFAOYSA-N 385.460 4.173 0 40 GIAB COc1ccc([C@@H]2CC(=O)[C@@H]3C(C)=Nc4ccccc4N[C@@H]3C2)c(OC)c1OC 226624468 FNGFKBLYDOQYFO-FIKMYACPSA-N 394.471 4.362 0 40 GIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1-c1cn2c(n1)SCC2 244909675 AQURVLMWPXYFCY-UHFFFAOYSA-N 391.452 4.036 0 40 GIAB COC(=O)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 247812699 DKVCGRDGJJVTFO-IQUZMVKNSA-N 377.440 4.468 0 40 GIAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)CCC(=O)O)CC[C@H]12 253498789 XFNYGKWBCJHCQE-LAIFJWIASA-N 390.520 4.375 0 40 GIAB biogenic Clc1ccccc1CN1CCC[C@@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306129530 IGDOXSAZJOKTPI-GOSISDBHSA-N 395.938 4.363 0 40 GIAB Cn1cc([C@@H]2CN(C(=O)CCc3ccc(Cl)c(F)c3)Cc3ccccc32)cn1 575620364 TVIGNNZVNHLDJD-IBGZPJMESA-N 397.881 4.320 0 40 GIAB CN(C(=O)c1ccc(Cl)cc1)c1ccc(Oc2ncnc3c2ncn3C)cc1 608092329 ZLMPGXPQQICMSX-UHFFFAOYSA-N 393.834 4.086 0 40 GIAB O=C(N[C@@H](COc1ccccc1)c1ccccc1)N1CCC(c2ccon2)CC1 664031781 BWSQCBXWIAKGFR-QFIPXVFZSA-N 391.471 4.384 0 40 GIAB FC(F)Cn1c(Cc2ccccn2)nnc1N1CCC2(CCCCC2)CC1 1616043528 ANUHYXZJLPFLJG-UHFFFAOYSA-N 375.467 4.080 0 40 GIAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cccc(Cl)c1Cl 1670290300 YAWSQKWEBOUBKC-MRXNPFEDSA-N 396.295 4.159 0 40 GIAB Cn1nccc1-c1ccc(CNC(=O)NC(c2ccccc2)c2ccccc2)o1 1889024319 CMGMNMKBDJQMGM-UHFFFAOYSA-N 386.455 4.269 0 40 GIAB CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 934766 ZPIFOWWWLQBUDQ-IBGZPJMESA-N 385.870 4.445 0 40 GIAB Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1C(C)C 946929 HXYBOCROCVBHIC-UHFFFAOYSA-N 386.517 4.175 0 40 GIAB COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cccc(C)c1 1223809 ZKJNWHHDVWLNDS-UHFFFAOYSA-N 380.400 4.110 0 40 GIAB O=C(CSc1nc2cc(Cl)ccc2s1)NCc1ccc2c(c1)OCO2 1424748 DSTRXOGFJBRFBY-UHFFFAOYSA-N 392.889 4.087 0 40 GIAB CSc1nc(NCCN)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2387020 YIZPSYBVFSULCC-UHFFFAOYSA-N 387.578 4.019 0 40 GIAB CC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2417619 ALIHPMCDNOEYGO-DLBZAZTESA-N 385.830 4.175 0 40 GIAB Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(C)c1 3269941 UJLWJVALZZSPJF-UHFFFAOYSA-N 386.757 4.166 0 40 GIAB CCOc1ncccc1C(=O)OCCCC(=O)c1ccc(Br)cc1 3340562 RPHPLQVATYGOHI-UHFFFAOYSA-N 392.249 4.063 0 40 GIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 3652622 UKDMEOJEKBJWKD-XWAFYUISSA-N 398.434 4.105 0 40 GIAB O=C(c1ccccc1Br)N1CCN=C1SCc1ccc(F)cc1 4119947 TYUDFULELRGSEL-UHFFFAOYSA-N 393.281 4.333 0 40 GIAB COc1ccc(-c2nc3cnccn3c2Nc2ccc(OC)c(OC)c2)cc1 4632379 LRCVSFGWEVDTJL-UHFFFAOYSA-N 376.416 4.166 0 40 GIAB CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)s1 4668966 DKZNDNVTTNQFKK-UHFFFAOYSA-N 380.495 4.094 0 40 GIAB O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cc2ccccc2oc1=O 5083617 SFFCTWYDSNNOHI-UHFFFAOYSA-N 389.436 4.015 0 40 GIAB O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccccc1C(F)(F)F 5292049 KBJBCYFXCXMMLW-UHFFFAOYSA-N 389.276 4.102 0 40 GIAB CCN(CC)S(=O)(=O)c1cc(NC(=S)Nc2cccc(C)c2)ccc1C 6026353 UQBWEKFUEUAFTI-UHFFFAOYSA-N 391.562 4.143 0 40 GIAB COc1ccc(NC(=S)Nc2ccc(I)cc2C)cc1 6266326 DEXBYOALTYFASZ-UHFFFAOYSA-N 398.269 4.417 0 40 GIAB CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1 6331186 XIMNPVFCMMPEBC-VGOFMYFVSA-N 388.414 4.422 0 40 GIAB COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1 6549712 NJJLNURHNJRANX-KRWDZBQOSA-N 394.393 4.107 0 40 GIAB CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O 6630170 WZCBOAHXXUJKAC-OVCLIPMQSA-N 378.259 4.314 0 40 GIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 7072882 FWEFNUCTUQYSBZ-CYBMUJFWSA-N 386.517 4.257 0 40 GIAB COc1ccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c(F)c1 7414089 CQYUVUFEYXCZQW-UHFFFAOYSA-N 379.387 4.444 0 40 GIAB Cc1nc2cc(NS(=O)(=O)c3cc(Br)ccc3C)ccc2o1 7423497 CKXISUBAYSBMPE-UHFFFAOYSA-N 381.251 4.008 0 40 GIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(C)ccc1C 7939841 CGDKSPVEMDODAR-UHFFFAOYSA-N 396.487 4.157 0 40 GIAB COc1cc(CNC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC 8062661 ZROUFZRFDHRBQM-FNORWQNLSA-N 396.270 4.349 0 40 GIAB O=C(NCCc1cccs1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8230635 RKFYIBLPWOCGNM-FQEVSTJZSA-N 377.465 4.175 0 40 GIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CCC(=O)c1ccc(Cl)cc1 8285269 AIXPZHWTRPAKQE-UHFFFAOYSA-N 393.270 4.053 0 40 GIAB COc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)c1 8494584 MLALEMPJKCSAJS-UHFFFAOYSA-N 382.441 4.270 0 40 GIAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3)c3ccccn23)cc1 9316444 OWAYZGHAFPEKSS-UHFFFAOYSA-N 385.423 4.013 0 40 GIAB C[C@@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1 9336777 LALKBUXFUNJFON-LJQCHSNASA-N 394.515 4.333 0 40 GIAB O=C(c1ccc(OCc2cscn2)cc1)N1CCc2[nH]c3ccccc3c2C1 9902653 GYFNSOBZRXEYSN-UHFFFAOYSA-N 389.480 4.402 0 40 GIAB Cc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 10009582 DBQQZTDOXAIRFT-UHFFFAOYSA-N 386.498 4.134 0 40 GIAB O=C(OCC(=O)N1CCSc2ccccc21)c1c(Cl)cccc1Cl 11114428 JEORZWFCVHHEHO-UHFFFAOYSA-N 382.268 4.289 0 40 GIAB CCc1onc(C)c1C(=O)N1CCC(c2cc3cc(OC)c(C)cc3cn2)CC1 12144152 HWQGPUGZYGWKCO-UHFFFAOYSA-N 393.487 4.430 0 40 GIAB CCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C(CC)CC)CC3)cc2n1 12160475 YDTOTDDQAJXMTE-UHFFFAOYSA-N 396.457 4.453 0 40 GIAB CCOc1cc(CN2CCC(c3cc4ncccc4cn3)CC2)ccc1OC 12222185 DOMCAYVCHKKDQH-UHFFFAOYSA-N 377.488 4.417 0 40 GIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2Cc2ccccc2)cc1 12520370 RIUMASKZMPPNEU-UHFFFAOYSA-N 395.462 4.494 0 40 GIAB CCN1CCN(c2ccccc2NC(=O)CCc2nc3ccccc3s2)CC1 12523281 KKGYXJPXIVELMD-UHFFFAOYSA-N 394.544 4.010 0 40 GIAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc4ccccc4c3)sc2c1 12785679 GKTWVPIAMJGWFZ-UHFFFAOYSA-N 396.493 4.034 0 40 GIAB CSc1ccc(CN(C)C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1 12803213 ZQZPLQPJAPSSCR-UHFFFAOYSA-N 383.517 4.099 0 40 GIAB COc1ccc(O)c(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12922553 SIKIYNZTDIKRLK-UHFFFAOYSA-N 380.425 4.201 0 40 GIAB Cc1nc(-c2ccc(CNC(=O)COc3ccc(Cl)cc3C)o2)cs1 12929292 MUDGSFCYKLRMFV-UHFFFAOYSA-N 376.865 4.369 0 40 GIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCC(O)CC4)cc3)cc2c1 13563031 HDBCREODYKOGJM-UHFFFAOYSA-N 391.515 4.225 0 40 GIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCCSc1ccccc1 14233969 KDYSVDQLXPZTAK-UHFFFAOYSA-N 396.560 4.470 0 40 GIAB C[C@H]1CCc2c(sc(NC(=O)c3ccccc3C(F)(F)F)c2C(N)=O)C1 14250123 XGDPROVQIWAMCU-VIFPVBQESA-N 382.407 4.243 0 40 GIAB CCOc1cc(C(=O)Oc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC 14628086 BDJUZQVGSRAKBS-UHFFFAOYSA-N 387.432 4.060 0 40 GIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)CC(C)(C)C)c2cccs2)ccc1F 15780965 DZTAQFWXPWZURG-KRWDZBQOSA-N 397.537 4.263 0 40 GIAB CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)Cc1ccccc1 19017569 QAKJPBPZOCDYHO-VDKIKQQVSA-N 390.527 4.015 0 40 GIAB CCCC12CN3CC(CCC)(CN(C1)C3c1c(C)n(C)c3ccccc13)C2=O 19322769 YBZCNZRAIXTUAD-UHFFFAOYSA-N 379.548 4.272 0 40 GIAB biogenic CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2c(Cl)cccc2Cl)c1 20038954 XYRRQURKBNJUGQ-UHFFFAOYSA-N 393.679 4.271 0 40 GIAB CCOC(=O)N1CCN([C@@H](c2cccs2)c2c(C)[nH]c3ccccc23)CC1 20191932 RNUAYIUMCVOJLD-FQEVSTJZSA-N 383.517 4.401 0 40 GIAB COc1c(Cl)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1Cl 23442320 GGHNOQOACADSIO-UHFFFAOYSA-N 397.277 4.099 0 40 GIAB COc1ccccc1[C@H](CNC(=O)[C@H]1CCCc2ccccc21)N1CCCC1 24841697 CJHQDMMMFIPYNE-UNMCSNQZSA-N 378.516 4.068 0 40 GIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2ccccc2F)nc1 25514281 NKLNPVBWMUKRRR-UHFFFAOYSA-N 385.464 4.048 0 40 GIAB CC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 27789668 KNILRWCSQMWNOD-UHFFFAOYSA-N 377.469 4.385 0 40 GIAB CC[C@H](Oc1ccccc1F)C(=O)NCCc1csc(-c2ccccc2)n1 27993499 LGTRGUOBXHDOJO-SFHVURJKSA-N 384.476 4.466 0 40 GIAB COc1ccc([C@H]2CCCN2C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1 29475923 SGXFWGOTPHKTNO-DHIUTWEWSA-N 390.483 4.323 0 40 GIAB CC(=O)Nc1cccc([C@@H](C)NCc2ccc(OCc3ccncc3)cc2)c1 30630152 GWTQFYFMOZOGID-QGZVFWFLSA-N 375.472 4.470 0 40 GIAB COc1ccc([C@@H](CC(=O)c2ccccc2)SCCN2CCOCC2)cc1 31949292 KWHNNNWHUCDZCS-JOCHJYFZSA-N 385.529 4.075 0 40 GIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cnn2c(-c3cccs3)ccnc12 32826274 LTVQCJNBHHXMIA-ZDUSSCGKSA-N 380.448 4.430 0 40 GIAB CC(C)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 32904786 ZMENPJSBZNTCPG-UHFFFAOYSA-N 392.908 4.156 0 40 GIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Br)c(C)c1)[C@H]2C(=O)O 35898249 FXSOVLRGNVFBOP-IXKJSCDLSA-N 392.293 4.389 0 40 GIAB CC[C@H](C(=O)Nc1ccccc1C)n1ccc(C(=O)Nc2ccccc2C)n1 36617844 AKHVGCPNFUTXIF-HXUWFJFHSA-N 376.460 4.342 0 40 GIAB O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCN(C(=O)c2ccco2)CC1 40096696 LKYDMSAHHJFHPC-UHFFFAOYSA-N 382.247 4.013 0 40 GIAB COc1ccc(C)cc1/C=C/C(=O)Oc1ccc(N(C)C(=O)NC(C)C)cc1 40122728 ACXQOAOWDLSLIU-NTUHNPAUSA-N 382.460 4.177 0 40 GIAB Cc1cc(C(=O)Cn2nc(-c3ccccc3)ccc2=O)c(C)n1CCC(C)C 40156210 LPTSXWUVEPZZGX-UHFFFAOYSA-N 377.488 4.258 0 40 GIAB O=C(Nc1cc2c(cc1Cl)OCCO2)Nc1cc2c(cc1Cl)OCCO2 40158901 QCCAGXRCQAVADK-UHFFFAOYSA-N 397.214 4.180 0 40 GIAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C1 45887120 RRNDNCFIOBTKPT-CYBMUJFWSA-N 384.819 4.064 0 40 GIAB CCc1ccc(-n2nnc(C(=O)N[C@H](C)c3ccccc3)c2-c2ccncc2)cc1 49003515 WFZNFFXSHOEWSS-QGZVFWFLSA-N 397.482 4.383 0 40 GIAB COc1cc(NC(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc(OC)c1OC 49025974 DGDXGDMFEHCFOG-UHFFFAOYSA-N 398.419 4.023 0 40 GIAB CC(C)CC(=O)Nc1ccc(NC(=O)NCC(C)(C)N2CCC[C@H](C)C2)cc1 58308540 NXWOBENOVSMSSR-KRWDZBQOSA-N 388.556 4.303 0 40 GIAB O=c1c2ccccc2nc(SCc2cccc(F)c2)n1Cc1ccccn1 67259357 GGSGBCFRPVCQMS-UHFFFAOYSA-N 377.444 4.271 0 40 GIAB Cc1c(C(=O)Nc2cc(Cl)cc(Br)c2O)oc2c1C(=O)CCC2 72313300 AZRDVBYOEJNUEN-UHFFFAOYSA-N 398.640 4.481 0 40 GIAB O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1 72349421 URUALURNSZSIFP-IBGZPJMESA-N 375.447 4.231 0 40 GIAB O=C(Nc1ccccn1)c1cccc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1 72357439 FMYATIVHNNDBBQ-GOSISDBHSA-N 392.503 4.015 0 40 GIAB CCn1cc(CN2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)cn1 72376071 KIKGCPHUMPFHHP-IBGZPJMESA-N 376.508 4.125 0 40 GIAB Cc1nc(-c2cccs2)sc1C(=O)N[C@H](C)[C@H](O)c1ccc(F)cc1 95429980 QFPJXGMHJWBVII-BMIGLBTASA-N 376.478 4.171 0 40 GIAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 95949840 DGABKXLVXPYZII-MAMIRMHXSA-N 392.580 4.478 0 40 GIAB Cn1cc([C@H](O)CNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc21 96096572 SJQSIVAGJNILOR-QGZVFWFLSA-N 377.366 4.052 0 40 GIAB O=C1S/C(=C/c2cccs2)C(=O)N1Cc1nc(-c2cccs2)no1 96936331 QXYRKUYGDBHAHC-YRNVUSSQSA-N 375.456 4.096 0 40 GIAB Clc1ccc(N/C=C\c2nnnn2-c2ccc(Br)cc2)cc1 100662179 YVUJHRVDCMWTIL-KTKRTIGZSA-N 376.645 4.161 0 40 GIAB CCOCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)ccc1OC 100763552 UYCNYHHGMFQZRM-PMACEKPBSA-N 399.506 4.385 0 40 GIAB COc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)c(Cl)cc1O 100765623 ZUTGDSGQCZYNDX-IAGOWNOFSA-N 391.870 4.208 0 40 GIAB Cc1cccc(C)c1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1=O 101026376 SYBDVGVMJKJPBQ-MZYLBHOOSA-N 398.462 4.355 0 40 GIAB CC1(C)OC(=O)C2=C1NC(=O)C[C@@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 101717871 JYONDLFPMPALGY-LLVKDONJSA-N 392.238 4.446 0 40 GIAB C[C@@H](NC(=O)COC(=O)C1(c2ccccc2F)CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 102286222 UOPPUFJKTZFCCB-VSZNYVQBSA-N 387.495 4.122 0 40 GIAB COc1cc(OC)c(N[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1Cl 105119553 KKIPNTRTSGRPBI-AICCOOGYSA-N 380.916 4.099 0 40 GIAB CCOc1ccc([C@H](C)NC(=O)COc2ccc(Br)c(C)c2)cc1 216293250 PVFHGMXDDUCGTN-AWEZNQCLSA-N 392.293 4.412 0 40 GIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223044186 LLBAHFDZFYMBKI-QFIPXVFZSA-N 396.531 4.016 0 40 GIAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223057696 LDKLOYJCZUOERO-QFIPXVFZSA-N 380.532 4.055 0 40 GIAB CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224879957 WYPSLJXARGKXBA-UHFFFAOYSA-N 398.322 4.290 0 40 GIAB CCCC[C@@H](CC)CNC(=O)CS(=O)(=O)Cc1cccc2ccccc12 224952202 MHFZAUXKPVPSLC-QGZVFWFLSA-N 375.534 4.087 0 40 GIAB Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)c(I)c1 225034632 UGMWORPNGAXDHW-UHFFFAOYSA-N 393.268 4.351 0 40 GIAB COC(=O)c1ccc(OC)c(NC(=O)CCc2ccc(Cl)cc2Cl)c1 225379456 AVSVPZBBYRRXTA-UHFFFAOYSA-N 382.243 4.360 0 40 GIAB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC 225806210 TZIAFMOLXIDOTE-HNNXBMFYSA-N 377.481 4.328 0 40 GIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccccc3Cl)n2)cc1 225829794 JBHGNZNFJAPCLA-UHFFFAOYSA-N 388.880 4.275 0 40 GIAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)N(CC)CC)cc1 408561056 GELVHAIJFADUGD-UHFFFAOYSA-N 389.521 4.232 0 40 GIAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2N2CCC(C)CC2)CC1=O 408707333 JDEBAAQQKMISJQ-LJQANCHMSA-N 391.515 4.223 0 40 GIAB CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC 409037621 TXLHNXFTCJGQLI-LGMDPLHJSA-N 382.485 4.088 0 40 GIAB Cc1csc([C@@H]2CCCN(CCOc3ccc(C(=O)O)cc3Cl)C2)n1 518547033 UAKDVQZLDDPLOE-CQSZACIVSA-N 380.897 4.062 0 40 GIAB COC(=O)[C@H]1CN(C(=O)c2ccc(CCC(F)(F)F)cc2)Cc2ccccc21 600755956 LPLQTCPOJGKSDJ-SFHVURJKSA-N 391.389 4.094 0 40 GIAB Cc1nn(-c2cccc(F)c2)c2nc3c(c(N)c12)C(=O)C[C@H](c1ccccc1)C3 618256655 KZWLANKLGODCDE-OAHLLOKOSA-N 386.430 4.363 0 40 GIAB O=C(NC[C@@H](O)c1ccc(-c2cccs2)cc1)c1ccc(C(F)(F)F)nc1 1888975885 VTECKGGCBYXNSY-OAHLLOKOSA-N 392.402 4.292 0 40 GIAB Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n32)c1C 850304 AZYJRLGTZCNWGZ-ODLFYWEKSA-N 390.439 4.473 0 40 GIAB Cc1cc(=O)oc2ccc(OCC(=O)Nc3nc(-c4ccccc4)cs3)cc12 1058426 AZULZEOMMITSKO-UHFFFAOYSA-N 392.436 4.242 0 40 GIAB CCOC(=O)c1csc(-n2nc(-c3ccccc3OC)cc2C(F)(F)F)n1 1415763 UFXAVGAHWUMADW-UHFFFAOYSA-N 397.378 4.200 0 40 GIAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccccc1 2250879 RGCQNLSAAIESEE-UHFFFAOYSA-N 389.436 4.327 0 40 GIAB CC[C@]1(C)Cc2c(sc3nc(SC)n(Cc4ccccc4)c(=O)c23)CO1 2334322 JPXYHOBNHQMQME-HXUWFJFHSA-N 386.542 4.470 0 40 GIAB O=C(O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3 2350512 ROUDARNORWZKNE-UHFFFAOYSA-N 378.519 4.019 0 40 GIAB Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)sc2nc3n(c(=O)c12)CCCCC3 2637150 WZYKVPPHQGMPRT-ZDUSSCGKSA-N 393.512 4.084 0 40 GIAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1c(F)cccc1F 3008132 KHPTUHNIEQXXQX-UHFFFAOYSA-N 375.375 4.289 0 40 GIAB CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1OC 3453875 FXVFRICEVGZQAJ-AWEZNQCLSA-N 376.884 4.206 0 40 GIAB CSc1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1 3585250 SQIFQGHOVNNLNX-UHFFFAOYSA-N 379.323 4.242 0 40 GIAB CC[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CC 4087502 LPAZYOHXXPDVOV-IVKJLDKCSA-N 376.570 4.021 0 40 GIAB COc1ccc(-c2cnc(SCCNC(=O)c3cccc(Cl)c3)[nH]2)cc1 4315469 YEKXQLUHZVKSAQ-UHFFFAOYSA-N 387.892 4.261 0 40 GIAB CCc1ccc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)cc1 4776815 RIYDCSFFPWVNNI-UHFFFAOYSA-N 399.260 4.417 0 40 GIAB O=C(CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1)Nc1ccccc1 5143137 TZGSWNZCSFETGI-UHFFFAOYSA-N 387.468 4.060 0 40 GIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2)c1OC 5256009 VIBJPZQIOROBPH-HXUWFJFHSA-N 377.444 4.142 0 40 GIAB O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccccc1C(F)(F)F 5307867 ZGGHOPMLMBVBNM-UHFFFAOYSA-N 383.391 4.441 0 40 GIAB CC[C@@H](C)[C@@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1 5682162 JZNQRWBXHDLXTE-QVKFZJNVSA-N 385.460 4.015 0 40 GIAB COc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccccc3n2)cc1OC 5930540 YOSVFHOTUYFOTA-UHFFFAOYSA-N 399.450 4.244 0 40 GIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C(C)C)cc2)CC1 6307417 XZDWIJORNAXYBL-UHFFFAOYSA-N 393.531 4.367 0 40 GIAB c1ccc(-n2nnnc2NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1 6587335 ROYYMSSMKJJQSR-SFHVURJKSA-N 386.484 4.449 0 40 GIAB Cc1nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1Br 6792483 ZWTKIDIYYCVCJR-UHFFFAOYSA-N 381.098 4.100 0 40 GIAB COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(F)c2)c2ccccc2)c1 7513484 WNYDTKFGGIKLIA-HXUWFJFHSA-N 379.387 4.371 0 40 GIAB Cc1nnc(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1C1CC1 7617633 MPMMIYNWTYDTRT-HNNXBMFYSA-N 392.528 4.308 0 40 GIAB CCc1cccc(NC(=O)CN(CC)CC(=O)Nc2cc(Cl)ccc2C)c1 7670166 HRWUFDDSSRUFEE-UHFFFAOYSA-N 387.911 4.110 0 40 GIAB O=C(CCc1nc2ccccc2s1)NCc1ccccc1CN1CCCC1 8011828 VFTCPQJMMDMADA-UHFFFAOYSA-N 379.529 4.141 0 40 GIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)Oc1ccccc1 8090456 ICEFBILIEWMPCN-MRXNPFEDSA-N 396.516 4.477 0 40 GIAB CCc1ccc([C@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)C(C)C)cc1 8429798 IZROHGHBOJWGGT-HSZRJFAPSA-N 393.531 4.067 0 40 GIAB CCC(=O)c1ccc(OCc2nnc(-c3ccc(Br)o3)o2)cc1 8769133 UCLNHEPDLMDNMU-UHFFFAOYSA-N 377.194 4.264 0 40 GIAB COc1cc(Br)cc2cc(C(=O)Nc3ccc(C)cc3)c(=O)oc12 8843645 SHECAUMJOIKWJB-UHFFFAOYSA-N 388.217 4.125 0 40 GIAB Cc1ccccc1NC(=N)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 9264438 IHXQUVYLJDNZPD-UHFFFAOYSA-N 399.907 4.483 0 40 GIAB Cc1ccc(C)n1-c1sccc1C(=O)Nc1ccc(N2CCOCC2)cc1 9368205 HQTKAWHNTAXDRH-UHFFFAOYSA-N 381.501 4.245 0 40 GIAB Cc1nc2ccccn2c(=O)c1NC(=O)CC(c1ccccc1)c1ccccc1 9616779 VEVGEXQOVNVBTA-UHFFFAOYSA-N 383.451 4.164 0 40 GIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cc2c(s1)CCCCC2 9710020 XNWVQHTULCURRI-UHFFFAOYSA-N 379.489 4.258 0 40 GIAB CC1CCC(N(C)C(=O)COC(=O)c2occc2COc2ccccc2)CC1 11827327 PFIAEGCWRGEPGJ-UHFFFAOYSA-N 385.460 4.053 0 40 GIAB O=C(CCc1csc(NC(=O)c2ccccc2)n1)NCCC1=CCCCC1 11835348 RHIZITZZTCQQCI-UHFFFAOYSA-N 383.517 4.335 0 40 GIAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)c1 12017404 LDVDUVVKRUVWQU-UFYCRDLUSA-N 390.464 4.108 0 40 GIAB O=C(CCC1CCCC1)N1CCC(n2nc(-c3cccs3)ccc2=O)CC1 12132104 JFFKSRNKKZPHRE-UHFFFAOYSA-N 385.533 4.106 0 40 GIAB CCn1c(N2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)nc2ccccc21 12145800 KSWPNWWDUUYZJW-QGZVFWFLSA-N 376.504 4.150 0 40 GIAB COc1cc(Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)nc(C)n1 12225324 VEQNJURKAMRZSU-UHFFFAOYSA-N 382.851 4.372 0 40 GIAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC1=NCCS1 12776935 WHZPGQDYHJOVIQ-UHFFFAOYSA-N 377.469 4.160 0 40 GIAB Cc1nc(-c2cc(C)n(CC(=O)Nc3ccc4c(c3)OCCCO4)c2C)cs1 12913672 LHQUTBXPEQMANY-UHFFFAOYSA-N 397.500 4.337 0 40 GIAB CSc1ccc(N2C[C@@H](C(=O)N[C@H](c3ccccc3)C3CC3)CC2=O)cc1 13004494 UVFYBNXJQOYQSM-LAUBAEHRSA-N 380.513 4.029 0 40 GIAB CC(C)c1ccccc1NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1 13345769 RJBTVEXZVMIYJC-UHFFFAOYSA-N 398.278 4.072 0 40 GIAB COc1ccc(-c2nnc3sc(-c4cccc(Br)c4)nn23)cc1 13956879 UOHMQRGVINSZTA-UHFFFAOYSA-N 387.262 4.291 0 40 GIAB COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 14154013 VVRXYOVGSOCXIM-UHFFFAOYSA-N 396.468 4.057 0 40 GIAB CCCn1c(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)nc2ccccc21 14626047 HMOONGHTGPJLIK-GFCCVEGCSA-N 380.473 4.131 0 40 GIAB Cc1nc(-c2cc(C(=O)O[C@@H](C)C(=O)c3c[nH]c4ccccc34)n(C)c2)cs1 16170891 KLBDNFVKDZPNCX-LBPRGKRZSA-N 393.468 4.367 0 40 GIAB CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2nc(C)cc(C)c12 16837318 UGBHXZIQVIUSCG-UHFFFAOYSA-N 384.457 4.107 0 40 GIAB COc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2ccc(F)cc2s1 16851145 YBHOVIJWSODGIB-UHFFFAOYSA-N 382.420 4.190 0 40 GIAB C[C@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccccc1 17260951 OODOMSRNPWIUQW-URTGMZOISA-N 394.496 4.033 0 40 GIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC)cc4)cc3)nn12 20609772 DDGFDXVIYPQZHX-UHFFFAOYSA-N 393.472 4.066 0 40 GIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc3ccccc23)c1C 21498142 QMRQGRNVKZUWNQ-UHFFFAOYSA-N 389.484 4.163 0 40 GIAB Cc1cc(OC[C@H](O)CNCCN(C(C)C)C(C)C)c(C(C)C)cc1Cl 22029585 PVNHDIUSSNGKJM-GOSISDBHSA-N 384.992 4.220 0 40 GIAB Cc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1F 22743893 WCWUMKOYHPPSMG-UHFFFAOYSA-N 390.461 4.249 0 40 GIAB CCOc1cc2c(cc1CNC[C@@H](c1ccco1)N1CCCCC1)O[C@@H](C)C2 22932606 DOBNGPXUILNKJW-PXNSSMCTSA-N 384.520 4.319 0 40 GIAB O=C(CCN1CCN(Cc2cccs2)CC1)Nc1c(Cl)cccc1Cl 22932866 RPJWOKSXUAEVOF-UHFFFAOYSA-N 398.359 4.201 0 40 GIAB C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1Br 23526204 XUYGVIUJCPVORK-SNVBAGLBSA-N 396.668 4.365 0 40 GIAB CSc1ccc(CN(C)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 23787841 OEDSJKONTKWYKJ-UHFFFAOYSA-N 378.538 4.014 0 40 GIAB CCOC(=O)N1CCC[C@H](C(=O)N(CC)c2nc3cc(Cl)ccc3s2)C1 24748586 NAAAGSWHPPLGIL-LBPRGKRZSA-N 395.912 4.171 0 40 GIAB CN(C)[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1ccsc1 25330005 LYSVNMMZUGMAAH-GOSISDBHSA-N 378.497 4.405 0 40 GIAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nccn2-c2ccccc2C)cc1 26047211 DAYVWUPNOQUFCA-MRXNPFEDSA-N 393.512 4.353 0 40 GIAB Cc1ccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCCC2)cc1 28527512 HMGBGNLPDBJRQA-UHFFFAOYSA-N 378.472 4.428 0 40 GIAB COc1ccccc1Oc1ccc(NC(=O)c2c(OC)cccc2OC)cn1 31773475 WUNHOMSMCOGEEL-UHFFFAOYSA-N 380.400 4.152 0 40 GIAB CC(C)[C@H](NC(=O)NCc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1 32795309 SZWGIEYXAKQCDA-IBGZPJMESA-N 383.883 4.117 0 40 GIAB O=C(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(C(=O)N2CCCC2)cc1 32901125 YNFZUJYCUVSAEE-UHFFFAOYSA-N 391.298 4.088 0 40 GIAB COC(=O)c1cccc(NC(=O)c2ccccc2SCc2cscn2)c1 32902042 HHARLXSNGGRPBG-UHFFFAOYSA-N 384.482 4.474 0 40 GIAB CC(=O)N1c2ccc(-c3nc(NC(=O)c4cccnc4)sc3C)cc2C[C@@H]1C 35315605 QLPJFGKEWTZIFT-LBPRGKRZSA-N 392.484 4.063 0 40 GIAB CC(C)(C)c1ccc(CCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1 40011988 RGSHURVXDAATBD-LJQANCHMSA-N 390.531 4.366 0 40 GIAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(NC(=O)COC)cc1 40104781 KRBMKUYGGWAVJH-UHFFFAOYSA-N 381.885 4.040 0 40 GIAB CSc1cccc(NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)c1 40128167 ZWBLQVZHNJRRMV-UHFFFAOYSA-N 387.486 4.200 0 40 GIAB COC(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1 40129584 XMUPLCZUGKLRGS-UHFFFAOYSA-N 387.848 4.206 0 40 GIAB COc1ccc(NC(C)=O)cc1NC(=O)CCOc1cc(Cl)ccc1Cl 40140642 LCUNHDKUQCMISA-UHFFFAOYSA-N 397.258 4.368 0 40 GIAB Cc1ccc(O[C@H](C)C(=O)Nc2nnc(C(C)C)s2)c(Br)c1 48333577 BMJCYFZYYMQUQM-SNVBAGLBSA-N 384.299 4.138 0 40 GIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)Cc1csc(NC(=O)c2ccccc2)n1 53307263 PQOIDMXRNVLSLF-CQSZACIVSA-N 397.475 4.297 0 40 GIAB COCCn1c(S[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)nc(C)c1C 55250774 UHLIFIJSZYHKTR-NEFAXPCMSA-N 376.566 4.412 0 40 GIAB Cc1nc(C)c([C@@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2)s1 56487003 IXXDPMZCJSZUPN-RHSMWYFYSA-N 389.521 4.203 0 40 GIAB C[C@@H](CC(=O)Nc1nc2c(s1)CN(C)CC2)c1ccc(C(F)(F)F)cc1 57427120 FZJNFPNITGGUOP-NSHDSACASA-N 383.439 4.282 0 40 GIAB COc1cccc(CCN2CCOc3nc4c(C)cc(C)cc4cc3C2)c1OC 57718963 AGPRERAVNGDYDK-UHFFFAOYSA-N 392.499 4.306 0 40 GIAB Cc1cc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)no1 67289722 QPWHSJRPPSNZAX-UHFFFAOYSA-N 393.472 4.040 0 40 GIAB O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 70639992 VEXKRFQVOKXMEG-CQSZACIVSA-N 378.177 4.476 0 40 GIAB Cc1ccc(C(=O)Nc2cccc3c2CCN3C)cc1NC(=O)c1ccco1 79094144 CFQABYWYBPPAEV-UHFFFAOYSA-N 375.428 4.085 0 40 GIAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(C(C)C)cc1 79190420 KTLIKILWODXOHW-RXVVDRJESA-N 378.424 4.372 0 40 GIAB biogenic CC(C)c1sc(Br)nc1C(=O)NCCc1c[nH]c2ccccc12 85876340 SNPCOSNUOZWXGX-UHFFFAOYSA-N 392.322 4.483 0 40 GIAB biogenic COc1ccc(-c2ccc(CCC(=O)NCCC[C@@H]3CCCC[C@H]3O)o2)cc1 89455283 VJORCMUICWLFQT-LAUBAEHRSA-N 385.504 4.335 0 40 GIAB Cc1ccc([C@@H](CNC(=O)c2sccc2C)NC(=O)c2sccc2C)o1 89701996 XGXRRIFHSXHYGH-CQSZACIVSA-N 388.514 4.229 0 40 GIAB O=C(/C=C/c1ccco1)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1 90594053 CUDTUILRDZVYSJ-VOTSOKGWSA-N 394.374 4.211 0 40 GIAB CCN(CC)CCn1c(=O)c(N)c(-c2ccccc2F)c2cc(Cl)ccc21 95917958 BLVXYRQVLKAKSZ-UHFFFAOYSA-N 387.886 4.385 0 40 GIAB CCOc1ccc(-c2nc(C(=O)N3CCC(n4cc(C)cn4)CC3)cs2)cc1 95958617 MCJVPFULMRPRRH-UHFFFAOYSA-N 396.516 4.191 0 40 GIAB CN(C)Cc1ccnc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1 95963632 BYHKBIFUWMWAQE-UHFFFAOYSA-N 396.491 4.222 0 40 GIAB COc1ccc(C2=N/C(=C/C3=Cc4cc(Cl)ccc4OC3)C(=O)O2)cc1OC 96935617 RUZCNIMAVVWJOZ-LZYBPNLTSA-N 397.814 4.021 0 40 GIAB Cc1ccc(-c2csc(NC(=O)c3cc(Cn4cc(C)cn4)on3)n2)c(C)c1 97021620 LDIFRMLRYRUQOT-UHFFFAOYSA-N 393.472 4.220 0 40 GIAB CCOC(=O)C1=C(c2ccccc2)N=C(S)N[C@@H]1c1ccccc1OC(C)C 100976566 LCQXLNDZIDMHSS-HXUWFJFHSA-N 396.512 4.378 0 40 GIAB CCOc1ccc(C[C@@H]2C(=O)Nc3ccc(Br)cc32)cc1OC 101015105 WJMPZVXXMBVIET-AWEZNQCLSA-N 376.250 4.135 0 40 GIAB Cc1ccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1 101096643 ACCKRCSCYNPFCJ-UHFFFAOYSA-N 398.484 4.257 0 40 GIAB CC1(C)OC[C@H]([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O1 123282699 POPWCUOLVRXTBA-SPYQAODXSA-N 390.564 4.337 0 40 GIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 148604793 DQHQCGCVOFALJP-KRWDZBQOSA-N 393.487 4.056 0 40 GIAB CC(C)(C)SCCNC(=O)COc1ccc(Br)cc1Cl 218943530 PEJNMWDTMLQQHR-UHFFFAOYSA-N 380.735 4.129 0 40 GIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3cccnc3)N21 222670829 FVAZVMPPMJHMDD-UIAACRFSSA-N 375.501 4.247 0 40 GIAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 223103505 DLYCMRHCDHCQMR-MRXNPFEDSA-N 383.473 4.318 0 40 GIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 223655088 HIKXYOHEADAMCB-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB Cc1ccc(C(=O)NCC2CCCCC2)cc1NS(=O)(=O)c1ccccc1 224084383 YAEJFHVEECQFNK-UHFFFAOYSA-N 386.517 4.106 0 40 GIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224209875 FICRJQZIWXQEJR-JOCHJYFZSA-N 396.531 4.098 0 40 GIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224705146 HIELNYSTBOBYJN-GOSISDBHSA-N 384.545 4.031 0 40 GIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 224774264 ZTIWDYHKYASLGO-QFIPXVFZSA-N 398.522 4.256 0 40 GIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccccc3C(=O)OC)o2)cc1 224859675 XFBXXNKVLGQNET-UHFFFAOYSA-N 394.427 4.098 0 40 GIAB COc1ccccc1C(=O)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225262016 HLJFPECJQREBNK-WOJGMQOQSA-N 395.509 4.401 0 40 GIAB Cc1cccc(-c2noc(CCC(=O)N3CCC(Cc4ccccc4)CC3)n2)c1 225814301 PVXMWWUODCDFDM-UHFFFAOYSA-N 389.499 4.459 0 40 GIAB Cc1ccc(-c2ccc(C(=O)O)o2)cc1NC(=S)NC(=O)c1ccccc1 226355681 UXBFCHBGLFLTAV-UHFFFAOYSA-N 380.425 4.080 0 40 GIAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 245225113 MWBXKBIMQLGHAH-AGQFNQOXSA-N 382.548 4.073 0 40 GIAB CCOC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)CN2Cc1ccccc1 257291338 QGOIIWIDHGIZKO-DNVJHFABSA-N 394.515 4.142 0 40 GIAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)CC(C)C)CC1 257330090 XMTHHLDCTHLSSQ-UHFFFAOYSA-N 392.543 4.297 0 40 GIAB CCC(=O)N1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257335652 YLEXBHBVHVLXCC-SFHVURJKSA-N 378.394 4.001 0 40 GIAB c1csc(CN2CCO[C@@H](c3cn4c(-c5ccncc5)cccc4n3)C2)c1 306126517 DYCNOFQIGPXIER-HXUWFJFHSA-N 376.485 4.031 0 40 GIAB O=C(NC[C@H](O)c1ccc(-c2ccsc2)o1)c1ccccc1C(F)(F)F 575414063 OAUZKIIYJPCREH-AWEZNQCLSA-N 381.375 4.490 0 40 GIAB Cc1ccccc1CN1CCC(Cc2cccc(-c3ccncc3)c2)(C(N)=O)CC1 585166511 YLPDPPKYVUADIG-UHFFFAOYSA-N 399.538 4.367 0 40 GIAB C[C@@H]1CC[C@@H](C(=O)O)[C@@H](C)N1Cc1coc(-c2ccccc2C(F)(F)F)n1 1616041192 WSUHWUQQFBGSPV-YRGRVCCFSA-N 382.382 4.434 0 40 GIAB Oc1cccc(CNC[C@](O)(c2ccccc2Cl)C(F)(F)F)c1Cl 1651714925 QUNVTXCSKLSBTR-HNNXBMFYSA-N 380.193 4.239 0 40 GIAB